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 2c9j_1_A DATA FIRST_RESID 7 DATA SEQUENCE NLSVSVYMKG NVNNHEFEYD GIGGGDPNSG QFSLKTKLRG GKPLPFSYDI DATA SEQUENCE ITMGFXXXFR AFTKYPEGIA DYFKGSFPEA FQWNRRIEFE DGGVINMSSD DATA SEQUENCE ITYKDKVLHG DVWALGVNFP PNGPVMKNEI VMEEPAEETL TAKNGVLVGF DATA SEQUENCE CPKAYLLKDG SYYYGHMTTF YRSKKSGQPL PGFHFIKHRL VKTKVEPGFK DATA SEQUENCE MVEQAEYATA HVCDLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.559 175.510 0.082 0.000 1.280 7 N CA 0.000 53.093 53.050 0.071 0.000 0.885 7 N CB 0.000 38.533 38.487 0.077 0.000 1.341 8 L N 2.126 123.432 121.223 0.139 0.000 2.381 8 L HA 0.616 4.920 4.340 -0.060 0.000 0.274 8 L C -0.286 176.750 176.870 0.276 0.000 0.988 8 L CA -0.163 54.778 54.840 0.168 0.000 0.824 8 L CB 1.748 43.813 42.059 0.010 0.000 1.263 8 L HN 0.451 nan 8.230 nan 0.000 0.410 9 S N 2.849 118.680 115.700 0.219 0.000 2.584 9 S HA 0.712 5.146 4.470 -0.060 0.000 0.273 9 S C -0.605 174.100 174.600 0.175 0.000 1.311 9 S CA -0.460 57.847 58.200 0.179 0.000 1.034 9 S CB 1.313 64.594 63.200 0.135 0.000 0.939 9 S HN 0.452 nan 8.310 nan 0.000 0.513 10 V N 2.795 122.769 119.914 0.101 0.000 2.638 10 V HA 0.600 4.683 4.120 -0.060 0.000 0.306 10 V C -0.349 175.782 176.094 0.062 0.000 1.052 10 V CA -0.706 61.589 62.300 -0.008 0.000 0.885 10 V CB 2.063 33.755 31.823 -0.217 0.000 0.999 10 V HN 0.972 nan 8.190 nan 0.000 0.424 11 S N 3.633 119.420 115.700 0.146 0.000 2.536 11 S HA 0.897 5.331 4.470 -0.060 0.000 0.298 11 S C -0.991 173.837 174.600 0.381 0.000 1.083 11 S CA -0.822 57.551 58.200 0.289 0.000 0.995 11 S CB 2.138 65.552 63.200 0.357 0.000 1.058 11 S HN 0.817 nan 8.310 nan 0.000 0.488 12 V N 2.660 122.815 119.914 0.401 0.000 2.888 12 V HA 0.714 4.797 4.120 -0.060 0.000 0.309 12 V C -2.220 174.152 176.094 0.464 0.000 1.114 12 V CA -0.729 61.801 62.300 0.384 0.000 0.940 12 V CB 2.132 34.299 31.823 0.573 0.000 1.021 12 V HN 1.029 nan 8.190 nan 0.000 0.426 13 Y N 6.658 127.111 120.300 0.255 0.000 2.391 13 Y HA 0.770 5.284 4.550 -0.059 0.000 0.341 13 Y C -0.630 175.379 175.900 0.182 0.000 0.965 13 Y CA -0.876 57.389 58.100 0.275 0.000 1.067 13 Y CB 2.017 40.642 38.460 0.274 0.000 1.199 13 Y HN 0.759 nan 8.280 nan 0.000 0.450 14 M N 7.963 127.265 119.600 -0.496 0.000 2.259 14 M HA 0.441 4.885 4.480 -0.060 0.000 0.304 14 M C -1.852 173.938 176.300 -0.849 0.000 1.019 14 M CA -0.724 54.271 55.300 -0.509 0.000 0.922 14 M CB 1.302 33.803 32.600 -0.166 0.000 1.600 14 M HN 0.784 nan 8.290 nan 0.000 0.433 15 K N 3.353 123.269 120.400 -0.807 0.000 2.182 15 K HA 0.894 5.178 4.320 -0.060 0.000 0.262 15 K C -0.594 175.595 176.600 -0.685 0.000 0.957 15 K CA -0.824 55.052 56.287 -0.684 0.000 0.842 15 K CB 1.985 34.173 32.500 -0.519 0.000 1.099 15 K HN 0.703 nan 8.250 nan 0.000 0.438 16 G N 1.155 109.332 108.800 -1.038 0.000 2.660 16 G HA2 0.362 4.286 3.960 -0.060 0.000 0.294 16 G HA3 0.362 4.286 3.960 -0.060 0.000 0.294 16 G C -1.699 172.753 174.900 -0.746 0.000 1.369 16 G CA -0.729 43.706 45.100 -1.108 0.000 0.912 16 G HN 0.600 nan 8.290 nan 0.000 0.479 17 N N 0.216 118.799 118.700 -0.193 0.000 2.549 17 N HA 0.414 5.117 4.740 -0.060 0.000 0.290 17 N C -1.740 173.840 175.510 0.116 0.000 1.122 17 N CA -0.240 52.830 53.050 0.033 0.000 0.885 17 N CB 2.201 40.684 38.487 -0.007 0.000 1.455 17 N HN 0.257 nan 8.380 nan 0.000 0.521 18 V N 3.794 123.797 119.914 0.147 0.000 2.483 18 V HA 0.350 4.434 4.120 -0.060 0.000 0.297 18 V C 0.072 176.190 176.094 0.040 0.000 1.027 18 V CA -0.741 61.506 62.300 -0.088 0.000 0.855 18 V CB 1.188 32.499 31.823 -0.853 0.000 0.995 18 V HN 0.765 nan 8.190 nan 0.000 0.424 19 N N 4.937 123.700 118.700 0.105 0.000 2.714 19 N HA -0.219 4.485 4.740 -0.060 0.000 0.252 19 N C 0.669 176.210 175.510 0.051 0.000 1.014 19 N CA 1.155 54.285 53.050 0.134 0.000 0.735 19 N CB -0.950 37.656 38.487 0.197 0.000 0.924 19 N HN 0.882 nan 8.380 nan 0.000 0.540 20 N N -2.429 116.282 118.700 0.018 0.000 2.909 20 N HA -0.232 4.472 4.740 -0.060 0.000 0.242 20 N C -1.118 174.319 175.510 -0.122 0.000 0.975 20 N CA 0.959 53.971 53.050 -0.062 0.000 0.921 20 N CB -1.132 37.290 38.487 -0.109 0.000 1.112 20 N HN 0.610 nan 8.380 nan 0.000 0.581 21 H N 1.534 120.676 119.070 0.120 0.000 2.652 21 H HA 0.274 4.793 4.556 -0.062 0.000 0.298 21 H C 0.336 175.835 175.328 0.286 0.000 1.076 21 H CA 0.068 56.233 56.048 0.196 0.000 1.360 21 H CB 0.784 30.700 29.762 0.257 0.000 1.421 21 H HN 0.198 nan 8.280 nan 0.000 0.464 22 E N 3.313 123.692 120.200 0.299 0.000 2.277 22 E HA 0.418 4.732 4.350 -0.060 0.000 0.274 22 E C -0.545 176.247 176.600 0.320 0.000 1.022 22 E CA -0.574 55.942 56.400 0.193 0.000 0.853 22 E CB 1.511 31.243 29.700 0.053 0.000 1.086 22 E HN 0.444 nan 8.360 nan 0.000 0.397 23 F N -1.377 118.630 119.950 0.095 0.000 2.741 23 F HA 0.574 5.063 4.527 -0.063 0.000 0.311 23 F C -1.302 174.502 175.800 0.007 0.000 1.149 23 F CA -1.040 56.995 58.000 0.059 0.000 0.930 23 F CB 1.478 40.557 39.000 0.131 0.000 1.312 23 F HN 0.245 nan 8.300 nan 0.000 0.450 24 E N 0.805 121.058 120.200 0.087 0.000 2.308 24 E HA 0.435 4.749 4.350 -0.060 0.000 0.275 24 E C -2.164 174.446 176.600 0.016 0.000 0.890 24 E CA -0.835 55.553 56.400 -0.020 0.000 0.754 24 E CB 2.997 32.717 29.700 0.034 0.000 1.207 24 E HN 0.644 nan 8.360 nan 0.000 0.426 25 Y N 0.866 121.267 120.300 0.170 0.000 2.446 25 Y HA 0.304 4.818 4.550 -0.060 0.000 0.345 25 Y C -0.222 175.825 175.900 0.245 0.000 0.984 25 Y CA -0.708 57.557 58.100 0.275 0.000 1.058 25 Y CB 1.767 40.538 38.460 0.517 0.000 1.220 25 Y HN 0.380 nan 8.280 nan 0.000 0.455 26 D N 1.436 122.076 120.400 0.399 0.000 2.248 26 D HA 0.550 5.154 4.640 -0.060 0.000 0.246 26 D C -0.471 175.994 176.300 0.275 0.000 1.027 26 D CA -0.302 53.917 54.000 0.364 0.000 0.853 26 D CB 2.341 43.311 40.800 0.283 0.000 1.243 26 D HN 0.777 nan 8.370 nan 0.000 0.462 27 G N 0.598 109.558 108.800 0.268 0.000 2.620 27 G HA2 0.639 4.563 3.960 -0.060 0.000 0.301 27 G HA3 0.639 4.563 3.960 -0.060 0.000 0.301 27 G C -1.144 173.854 174.900 0.164 0.000 1.347 27 G CA -0.435 44.760 45.100 0.157 0.000 0.971 27 G HN 0.331 nan 8.290 nan 0.000 0.488 28 I N 0.421 121.047 120.570 0.093 0.000 2.686 28 I HA 0.898 5.032 4.170 -0.060 0.000 0.295 28 I C 0.598 176.737 176.117 0.037 0.000 1.114 28 I CA -0.126 61.223 61.300 0.083 0.000 1.038 28 I CB 2.351 40.395 38.000 0.075 0.000 1.238 28 I HN 1.008 nan 8.210 nan 0.000 0.420 29 G N 2.053 110.875 108.800 0.037 0.000 2.498 29 G HA2 0.712 4.636 3.960 -0.060 0.000 0.181 29 G HA3 0.712 4.636 3.960 -0.060 0.000 0.181 29 G C -0.635 174.288 174.900 0.038 0.000 1.169 29 G CA 0.239 45.345 45.100 0.010 0.000 0.992 29 G HN 1.352 nan 8.290 nan 0.000 0.490 30 G N -2.478 106.342 108.800 0.032 0.000 2.350 30 G HA2 0.722 4.646 3.960 -0.060 0.000 0.282 30 G HA3 0.722 4.646 3.960 -0.060 0.000 0.282 30 G C 0.030 174.989 174.900 0.100 0.000 1.314 30 G CA 1.150 46.296 45.100 0.077 0.000 0.915 30 G HN 2.631 nan 8.290 nan 0.000 0.499 31 G N -1.249 107.712 108.800 0.269 0.000 2.360 31 G HA2 0.499 4.423 3.960 -0.060 0.000 0.276 31 G HA3 0.499 4.423 3.960 -0.060 0.000 0.276 31 G C -2.072 173.070 174.900 0.403 0.000 1.256 31 G CA 0.444 45.720 45.100 0.293 0.000 0.890 31 G HN 1.024 nan 8.290 nan 0.000 0.486 32 D N 0.763 121.347 120.400 0.307 0.000 2.347 32 D HA 0.506 5.109 4.640 -0.060 0.000 0.235 32 D C -1.287 175.118 176.300 0.175 0.000 1.149 32 D CA -2.067 52.045 54.000 0.186 0.000 0.850 32 D CB 2.020 42.892 40.800 0.120 0.000 1.061 32 D HN -0.068 nan 8.370 nan 0.000 0.487 33 P HA -0.072 nan 4.420 nan 0.000 0.218 33 P C 0.871 178.087 177.300 -0.140 0.000 1.149 33 P CA 0.754 63.602 63.100 -0.420 0.000 0.817 33 P CB 0.380 31.633 31.700 -0.746 0.000 0.785 34 N N -0.666 117.986 118.700 -0.081 0.000 2.331 34 N HA -0.070 4.634 4.740 -0.060 0.000 0.180 34 N C 1.638 177.175 175.510 0.044 0.000 1.019 34 N CA 1.455 54.492 53.050 -0.022 0.000 0.881 34 N CB -0.468 37.998 38.487 -0.034 0.000 0.972 34 N HN 0.266 nan 8.380 nan 0.000 0.435 35 S N -0.463 115.284 115.700 0.078 0.000 2.470 35 S HA 0.152 4.585 4.470 -0.060 0.000 0.225 35 S C 1.514 176.206 174.600 0.153 0.000 1.006 35 S CA 0.640 58.908 58.200 0.113 0.000 0.934 35 S CB -0.044 63.234 63.200 0.130 0.000 0.778 35 S HN 0.362 nan 8.310 nan 0.000 0.517 36 G N 1.679 110.588 108.800 0.181 0.000 2.160 36 G HA2 -0.244 3.680 3.960 -0.060 0.000 0.251 36 G HA3 -0.244 3.680 3.960 -0.060 0.000 0.251 36 G C -0.252 174.823 174.900 0.291 0.000 1.008 36 G CA 0.285 45.520 45.100 0.226 0.000 0.724 36 G HN 0.941 nan 8.290 nan 0.000 0.514 37 Q N -0.848 119.131 119.800 0.299 0.000 2.323 37 Q HA 0.796 5.100 4.340 -0.060 0.000 0.271 37 Q C -0.436 175.720 176.000 0.261 0.000 1.048 37 Q CA -1.214 54.700 55.803 0.186 0.000 0.792 37 Q CB 2.181 30.990 28.738 0.118 0.000 1.280 37 Q HN 1.090 nan 8.270 nan 0.000 0.441 38 F N -0.880 118.925 119.950 -0.241 0.000 2.693 38 F HA 0.781 5.270 4.527 -0.062 0.000 0.309 38 F C -1.453 174.151 175.800 -0.326 0.000 1.129 38 F CA -0.856 56.936 58.000 -0.346 0.000 0.948 38 F CB 1.702 40.184 39.000 -0.864 0.000 1.315 38 F HN 0.699 nan 8.300 nan 0.000 0.447 39 S N 1.975 117.407 115.700 -0.447 0.000 2.599 39 S HA 0.933 5.367 4.470 -0.060 0.000 0.287 39 S C -1.343 173.037 174.600 -0.366 0.000 1.105 39 S CA -0.718 57.202 58.200 -0.467 0.000 0.899 39 S CB 2.167 65.219 63.200 -0.247 0.000 1.100 39 S HN 1.410 nan 8.310 nan 0.000 0.482 40 L N -1.304 119.737 121.223 -0.304 0.000 2.518 40 L HA 0.752 5.056 4.340 -0.060 0.000 0.257 40 L C -0.969 175.818 176.870 -0.139 0.000 0.980 40 L CA -0.982 53.758 54.840 -0.166 0.000 0.837 40 L CB 1.639 43.634 42.059 -0.106 0.000 1.410 40 L HN 0.880 nan 8.230 nan 0.000 0.410 41 K N 0.784 121.129 120.400 -0.092 0.000 2.235 41 K HA 0.766 5.050 4.320 -0.060 0.000 0.266 41 K C -0.655 175.889 176.600 -0.094 0.000 0.980 41 K CA -0.114 56.118 56.287 -0.091 0.000 0.849 41 K CB 1.367 33.836 32.500 -0.050 0.000 1.098 41 K HN 0.974 nan 8.250 nan 0.000 0.445 42 T N 0.802 115.263 114.554 -0.154 0.000 2.888 42 T HA 0.414 4.728 4.350 -0.060 0.000 0.284 42 T C -0.711 174.038 174.700 0.082 0.000 1.017 42 T CA -0.925 61.096 62.100 -0.132 0.000 1.022 42 T CB 1.466 69.995 68.868 -0.564 0.000 1.013 42 T HN 0.568 nan 8.240 nan 0.000 0.465 43 K N 2.310 122.851 120.400 0.235 0.000 2.507 43 K HA 0.480 4.763 4.320 -0.060 0.000 0.252 43 K C -1.214 175.467 176.600 0.135 0.000 0.943 43 K CA -1.007 55.389 56.287 0.180 0.000 0.808 43 K CB 1.677 34.234 32.500 0.095 0.000 1.142 43 K HN 0.582 nan 8.250 nan 0.000 0.426 44 L N 4.365 125.537 121.223 -0.085 0.000 2.416 44 L HA 0.248 4.552 4.340 -0.060 0.000 0.272 44 L C -0.130 176.629 176.870 -0.186 0.000 1.161 44 L CA 0.443 54.978 54.840 -0.509 0.000 0.845 44 L CB 0.460 42.232 42.059 -0.480 0.000 1.119 44 L HN 0.590 nan 8.230 nan 0.000 0.464 45 R N 3.779 124.191 120.500 -0.147 0.000 2.539 45 R HA 0.579 4.883 4.340 -0.060 0.000 0.275 45 R C 0.393 176.674 176.300 -0.032 0.000 1.077 45 R CA 0.251 56.331 56.100 -0.033 0.000 1.097 45 R CB 0.482 30.798 30.300 0.027 0.000 1.018 45 R HN 1.023 nan 8.270 nan 0.000 0.483 46 G N 0.601 109.395 108.800 -0.010 0.000 2.698 46 G HA2 -0.201 3.723 3.960 -0.060 0.000 0.225 46 G HA3 -0.201 3.723 3.960 -0.060 0.000 0.225 46 G C 0.347 175.239 174.900 -0.013 0.000 1.345 46 G CA -0.386 44.711 45.100 -0.004 0.000 0.871 46 G HN 0.735 nan 8.290 nan 0.000 0.540 47 G N -0.725 108.071 108.800 -0.007 0.000 3.062 47 G HA2 0.412 4.336 3.960 -0.060 0.000 0.228 47 G HA3 0.412 4.336 3.960 -0.060 0.000 0.228 47 G C 0.583 175.475 174.900 -0.014 0.000 1.094 47 G CA 0.619 45.712 45.100 -0.012 0.000 0.782 47 G HN 0.626 nan 8.290 nan 0.000 0.541 48 K N 1.339 121.736 120.400 -0.005 0.000 2.185 48 K HA 0.363 4.647 4.320 -0.060 0.000 0.271 48 K C -2.478 174.110 176.600 -0.019 0.000 1.013 48 K CA -1.473 54.813 56.287 -0.002 0.000 0.943 48 K CB 1.182 33.696 32.500 0.024 0.000 0.998 48 K HN -0.003 nan 8.250 nan 0.000 0.468 49 P HA 0.091 nan 4.420 nan 0.000 0.274 49 P C -0.415 176.854 177.300 -0.053 0.000 1.237 49 P CA -0.527 62.544 63.100 -0.049 0.000 0.793 49 P CB 0.533 32.190 31.700 -0.072 0.000 0.977 50 L N 3.764 124.953 121.223 -0.057 0.000 2.534 50 L HA 0.054 4.358 4.340 -0.060 0.000 0.271 50 L C -1.250 175.493 176.870 -0.211 0.000 1.178 50 L CA -0.992 53.733 54.840 -0.193 0.000 0.907 50 L CB 0.542 42.452 42.059 -0.249 0.000 1.164 50 L HN 0.339 nan 8.230 nan 0.000 0.482 51 P HA 0.080 nan 4.420 nan 0.000 0.256 51 P C -0.720 176.509 177.300 -0.119 0.000 1.384 51 P CA 0.289 63.261 63.100 -0.213 0.000 0.879 51 P CB -0.188 31.241 31.700 -0.451 0.000 1.403 52 F N -3.965 115.870 119.950 -0.191 0.000 2.779 52 F HA 0.574 5.068 4.527 -0.056 0.000 0.316 52 F C -0.551 175.143 175.800 -0.176 0.000 1.164 52 F CA -1.746 56.119 58.000 -0.225 0.000 0.924 52 F CB 0.437 39.238 39.000 -0.331 0.000 1.348 52 F HN -0.397 nan 8.300 nan 0.000 0.467 53 S N 1.079 116.746 115.700 -0.055 0.000 2.481 53 S HA 0.052 4.485 4.470 -0.060 0.000 0.282 53 S C 0.699 175.044 174.600 -0.425 0.000 1.243 53 S CA -0.266 57.811 58.200 -0.204 0.000 1.078 53 S CB -0.488 62.621 63.200 -0.152 0.000 0.916 53 S HN 0.760 nan 8.310 nan 0.000 0.495 54 Y N 4.523 124.094 120.300 -1.215 0.000 2.365 54 Y HA -0.207 4.309 4.550 -0.058 0.000 0.287 54 Y C 1.337 176.963 175.900 -0.458 0.000 1.162 54 Y CA 2.284 59.746 58.100 -1.062 0.000 1.260 54 Y CB -0.174 37.220 38.460 -1.777 0.000 0.976 54 Y HN 0.758 nan 8.280 nan 0.000 0.548 55 D N 0.385 120.669 120.400 -0.194 0.000 2.263 55 D HA -0.192 4.412 4.640 -0.060 0.000 0.208 55 D C 1.973 178.309 176.300 0.060 0.000 0.971 55 D CA 1.725 55.749 54.000 0.040 0.000 0.867 55 D CB -0.354 40.551 40.800 0.175 0.000 0.929 55 D HN 0.714 nan 8.370 nan 0.000 0.492 56 I N -1.385 119.140 120.570 -0.074 0.000 3.428 56 I HA 0.046 4.180 4.170 -0.060 0.000 0.286 56 I C 1.484 177.634 176.117 0.055 0.000 1.287 56 I CA 0.575 61.894 61.300 0.031 0.000 1.396 56 I CB -0.263 37.671 38.000 -0.110 0.000 1.062 56 I HN 0.014 nan 8.210 nan 0.000 0.471 57 I N -1.396 119.105 120.570 -0.114 0.000 4.082 57 I HA 0.198 4.332 4.170 -0.060 0.000 0.337 57 I C 2.017 177.965 176.117 -0.281 0.000 1.352 57 I CA 0.408 61.592 61.300 -0.193 0.000 1.097 57 I CB -0.400 37.476 38.000 -0.207 0.000 1.048 57 I HN 0.099 nan 8.210 nan 0.000 0.393 58 T N -0.344 114.105 114.554 -0.175 0.000 2.737 58 T HA -0.150 4.164 4.350 -0.060 0.000 0.269 58 T C 1.674 176.424 174.700 0.083 0.000 1.040 58 T CA 1.726 63.840 62.100 0.023 0.000 1.142 58 T CB -0.519 68.415 68.868 0.110 0.000 0.861 58 T HN 0.421 nan 8.240 nan 0.000 0.456 59 M N 0.998 120.606 119.600 0.013 0.000 2.562 59 M HA 0.213 4.657 4.480 -0.060 0.000 0.257 59 M C 2.614 178.889 176.300 -0.042 0.000 1.099 59 M CA 0.764 56.046 55.300 -0.031 0.000 1.099 59 M CB -0.318 32.217 32.600 -0.110 0.000 1.427 59 M HN 0.511 nan 8.290 nan 0.000 0.489 60 G N 0.778 109.541 108.800 -0.062 0.000 2.402 60 G HA2 -0.085 3.839 3.960 -0.060 0.000 0.216 60 G HA3 -0.085 3.839 3.960 -0.060 0.000 0.216 60 G C 0.552 175.423 174.900 -0.049 0.000 1.162 60 G CA 0.262 45.346 45.100 -0.027 0.000 0.777 60 G HN 0.272 nan 8.290 nan 0.000 0.539 66 R N 1.147 121.851 120.500 0.340 0.000 2.328 66 R HA 0.051 4.355 4.340 -0.060 0.000 0.207 66 R C 1.875 178.029 176.300 -0.243 0.000 1.056 66 R CA 0.861 56.733 56.100 -0.381 0.000 1.016 66 R CB -0.144 29.076 30.300 -1.800 0.000 0.872 66 R HN 0.715 nan 8.270 nan 0.000 0.471 67 A N 0.412 123.368 122.820 0.227 0.000 2.024 67 A HA -0.125 4.159 4.320 -0.060 0.000 0.220 67 A C 0.732 178.169 177.584 -0.245 0.000 1.164 67 A CA 0.904 52.996 52.037 0.093 0.000 0.643 67 A CB -0.380 18.765 19.000 0.242 0.000 0.806 67 A HN 0.163 nan 8.150 nan 0.000 0.451 68 F N 1.332 121.223 119.950 -0.098 0.000 2.541 68 F HA 0.352 4.842 4.527 -0.061 0.000 0.351 68 F C 0.093 175.898 175.800 0.008 0.000 1.209 68 F CA 0.329 58.231 58.000 -0.163 0.000 1.277 68 F CB 0.198 38.840 39.000 -0.597 0.000 1.632 68 F HN -0.151 nan 8.300 nan 0.000 0.619 69 T N 0.873 115.526 114.554 0.165 0.000 3.071 69 T HA 0.166 4.479 4.350 -0.060 0.000 0.311 69 T C -0.621 174.199 174.700 0.200 0.000 1.042 69 T CA -1.092 61.121 62.100 0.189 0.000 1.028 69 T CB 1.793 70.812 68.868 0.250 0.000 1.068 69 T HN 0.235 nan 8.240 nan 0.000 0.451 70 K N 2.928 123.389 120.400 0.102 0.000 2.363 70 K HA 0.222 4.506 4.320 -0.060 0.000 0.289 70 K C -1.278 175.321 176.600 -0.001 0.000 1.063 70 K CA -0.120 56.213 56.287 0.076 0.000 0.967 70 K CB 0.198 32.730 32.500 0.054 0.000 0.987 70 K HN 0.558 nan 8.250 nan 0.000 0.473 71 Y N 5.314 125.611 120.300 -0.006 0.000 2.342 71 Y HA 0.275 4.788 4.550 -0.061 0.000 0.338 71 Y C -1.819 174.062 175.900 -0.031 0.000 0.965 71 Y CA -2.176 55.906 58.100 -0.031 0.000 1.159 71 Y CB 1.260 39.683 38.460 -0.062 0.000 1.157 71 Y HN 0.644 nan 8.280 nan 0.000 0.486 72 P HA 0.042 nan 4.420 nan 0.000 0.272 72 P C 0.585 177.918 177.300 0.055 0.000 1.223 72 P CA -0.198 62.927 63.100 0.041 0.000 0.784 72 P CB 1.025 32.736 31.700 0.018 0.000 0.923 73 E N 1.462 121.682 120.200 0.033 0.000 2.171 73 E HA -0.169 4.145 4.350 -0.060 0.000 0.197 73 E C 1.944 178.553 176.600 0.016 0.000 0.997 73 E CA 2.139 58.551 56.400 0.020 0.000 0.810 73 E CB -0.971 28.735 29.700 0.010 0.000 0.738 73 E HN 0.653 nan 8.360 nan 0.000 0.467 74 G N -0.470 108.342 108.800 0.020 0.000 2.650 74 G HA2 0.053 3.976 3.960 -0.060 0.000 0.214 74 G HA3 0.053 3.976 3.960 -0.060 0.000 0.214 74 G C 0.476 175.383 174.900 0.011 0.000 1.136 74 G CA 0.178 45.287 45.100 0.016 0.000 0.789 74 G HN 0.213 nan 8.290 nan 0.000 0.536 75 I N 1.097 121.676 120.570 0.014 0.000 2.389 75 I HA 0.476 4.610 4.170 -0.060 0.000 0.288 75 I C 0.395 176.505 176.117 -0.012 0.000 0.999 75 I CA -1.108 60.181 61.300 -0.017 0.000 1.129 75 I CB 2.039 39.994 38.000 -0.076 0.000 1.288 75 I HN -0.026 nan 8.210 nan 0.000 0.444 76 A N 4.258 127.020 122.820 -0.097 0.000 2.520 76 A HA 0.047 4.331 4.320 -0.060 0.000 0.245 76 A C -0.019 177.341 177.584 -0.372 0.000 1.072 76 A CA 0.055 51.994 52.037 -0.163 0.000 0.761 76 A CB -0.022 18.904 19.000 -0.123 0.000 1.004 76 A HN 0.718 nan 8.150 nan 0.000 0.499 77 D N 2.281 122.382 120.400 -0.498 0.000 2.468 77 D HA 0.125 4.729 4.640 -0.060 0.000 0.218 77 D C 0.590 176.543 176.300 -0.580 0.000 1.155 77 D CA -0.188 53.256 54.000 -0.927 0.000 0.924 77 D CB 0.028 40.387 40.800 -0.735 0.000 1.029 77 D HN 0.561 nan 8.370 nan 0.000 0.515 78 Y N 3.866 123.672 120.300 -0.823 0.000 2.274 78 Y HA -0.167 4.348 4.550 -0.060 0.000 0.290 78 Y C 1.131 176.607 175.900 -0.706 0.000 1.145 78 Y CA 1.553 59.201 58.100 -0.753 0.000 1.203 78 Y CB -0.163 37.723 38.460 -0.958 0.000 0.984 78 Y HN 0.362 nan 8.280 nan 0.000 0.533 79 F N -0.136 119.559 119.950 -0.425 0.000 2.118 79 F HA -0.063 4.426 4.527 -0.063 0.000 0.293 79 F C 2.310 178.044 175.800 -0.111 0.000 1.102 79 F CA 1.298 59.002 58.000 -0.493 0.000 1.247 79 F CB -0.497 38.173 39.000 -0.550 0.000 1.017 79 F HN -0.269 nan 8.300 nan 0.000 0.475 80 K N 0.315 120.697 120.400 -0.030 0.000 2.211 80 K HA -0.043 4.241 4.320 -0.060 0.000 0.203 80 K C 2.260 178.828 176.600 -0.054 0.000 1.050 80 K CA 0.967 57.174 56.287 -0.134 0.000 0.945 80 K CB -0.649 31.679 32.500 -0.287 0.000 0.732 80 K HN 0.359 nan 8.250 nan 0.000 0.451 81 G N 1.040 109.761 108.800 -0.131 0.000 2.534 81 G HA2 -0.208 3.716 3.960 -0.060 0.000 0.217 81 G HA3 -0.208 3.716 3.960 -0.060 0.000 0.217 81 G C 1.457 176.306 174.900 -0.084 0.000 1.128 81 G CA 0.882 45.908 45.100 -0.124 0.000 0.784 81 G HN 0.382 nan 8.290 nan 0.000 0.542 82 S N -0.296 115.369 115.700 -0.058 0.000 2.496 82 S HA 0.221 4.655 4.470 -0.060 0.000 0.224 82 S C 0.574 175.200 174.600 0.043 0.000 0.996 82 S CA -0.449 57.710 58.200 -0.068 0.000 0.927 82 S CB -0.250 62.890 63.200 -0.100 0.000 0.774 82 S HN 0.019 nan 8.310 nan 0.000 0.524 83 F N 3.618 123.533 119.950 -0.059 0.000 2.494 83 F HA 0.380 4.870 4.527 -0.061 0.000 0.369 83 F C -1.474 174.307 175.800 -0.032 0.000 1.098 83 F CA -1.690 56.278 58.000 -0.054 0.000 1.154 83 F CB 1.222 40.120 39.000 -0.170 0.000 1.103 83 F HN 0.173 nan 8.300 nan 0.000 0.549 84 P HA 0.129 nan 4.420 nan 0.000 0.280 84 P C 0.781 178.099 177.300 0.030 0.000 1.204 84 P CA 0.255 63.461 63.100 0.176 0.000 0.908 84 P CB 0.584 32.410 31.700 0.210 0.000 1.326 85 E N 0.762 120.952 120.200 -0.017 0.000 2.204 85 E HA 0.184 4.498 4.350 -0.060 0.000 0.194 85 E C 1.131 177.663 176.600 -0.115 0.000 0.989 85 E CA 1.060 57.435 56.400 -0.040 0.000 0.824 85 E CB -0.620 29.070 29.700 -0.017 0.000 0.756 85 E HN 0.291 nan 8.360 nan 0.000 0.477 86 A N -0.705 121.972 122.820 -0.239 0.000 6.086 86 A HA -0.114 4.170 4.320 -0.060 0.000 0.252 86 A C -0.140 177.490 177.584 0.076 0.000 2.197 86 A CA 0.882 52.751 52.037 -0.280 0.000 0.706 86 A CB -1.578 17.151 19.000 -0.451 0.000 1.023 86 A HN 0.436 nan 8.150 nan 0.000 0.358 87 F N -2.037 117.882 119.950 -0.051 0.000 2.611 87 F HA 0.808 5.298 4.527 -0.062 0.000 0.324 87 F C -0.029 175.819 175.800 0.080 0.000 1.061 87 F CA -0.773 57.270 58.000 0.072 0.000 0.954 87 F CB 0.887 40.023 39.000 0.228 0.000 1.301 87 F HN 0.833 nan 8.300 nan 0.000 0.482 88 Q N 1.393 121.294 119.800 0.169 0.000 2.195 88 Q HA 0.551 4.855 4.340 -0.060 0.000 0.250 88 Q C -1.240 175.006 176.000 0.410 0.000 0.988 88 Q CA -0.823 55.040 55.803 0.100 0.000 0.911 88 Q CB 2.343 31.068 28.738 -0.021 0.000 1.258 88 Q HN 0.827 nan 8.270 nan 0.000 0.475 89 W N 0.244 121.628 121.300 0.140 0.000 3.107 89 W HA 0.617 5.239 4.660 -0.064 0.000 0.331 89 W C -1.611 174.881 176.519 -0.045 0.000 1.204 89 W CA -0.898 56.494 57.345 0.079 0.000 1.184 89 W CB 0.919 30.424 29.460 0.075 0.000 1.421 89 W HN 0.837 nan 8.180 nan 0.000 0.544 90 N N 1.462 120.345 118.700 0.306 0.000 2.242 90 N HA 0.734 5.438 4.740 -0.060 0.000 0.292 90 N C -1.560 174.033 175.510 0.137 0.000 1.125 90 N CA -0.971 52.175 53.050 0.161 0.000 0.783 90 N CB 2.968 41.425 38.487 -0.050 0.000 1.558 90 N HN 0.643 nan 8.380 nan 0.000 0.472 91 R N 0.226 120.802 120.500 0.127 0.000 2.604 91 R HA 0.480 4.783 4.340 -0.060 0.000 0.270 91 R C -1.540 174.768 176.300 0.014 0.000 1.052 91 R CA -0.858 55.272 56.100 0.050 0.000 0.902 91 R CB 1.533 31.896 30.300 0.106 0.000 1.233 91 R HN 0.955 nan 8.270 nan 0.000 0.455 92 R N 4.086 124.565 120.500 -0.035 0.000 2.686 92 R HA 0.548 4.852 4.340 -0.060 0.000 0.286 92 R C -1.049 175.227 176.300 -0.040 0.000 0.969 92 R CA -0.818 55.269 56.100 -0.022 0.000 0.898 92 R CB 1.460 31.733 30.300 -0.044 0.000 1.183 92 R HN 0.389 nan 8.270 nan 0.000 0.456 93 I N 2.151 122.687 120.570 -0.057 0.000 2.355 93 I HA 0.261 4.394 4.170 -0.060 0.000 0.288 93 I C -0.293 175.618 176.117 -0.342 0.000 0.999 93 I CA -0.736 60.419 61.300 -0.240 0.000 1.163 93 I CB 1.983 39.767 38.000 -0.361 0.000 1.316 93 I HN 0.581 nan 8.210 nan 0.000 0.454 94 E N 6.302 126.331 120.200 -0.285 0.000 2.081 94 E HA 0.392 4.706 4.350 -0.060 0.000 0.276 94 E C -1.081 175.372 176.600 -0.246 0.000 0.950 94 E CA -0.481 55.813 56.400 -0.177 0.000 0.776 94 E CB 1.298 30.968 29.700 -0.051 0.000 1.094 94 E HN 0.320 nan 8.360 nan 0.000 0.402 95 F N 1.363 121.286 119.950 -0.046 0.000 2.370 95 F HA 0.065 4.560 4.527 -0.054 0.000 0.324 95 F C 2.050 177.713 175.800 -0.228 0.000 1.116 95 F CA -0.431 57.466 58.000 -0.172 0.000 1.123 95 F CB 0.763 39.690 39.000 -0.122 0.000 1.238 95 F HN 0.512 nan 8.300 nan 0.000 0.536 96 E N -0.084 119.922 120.200 -0.323 0.000 2.209 96 E HA -0.241 4.073 4.350 -0.060 0.000 0.196 96 E C 0.458 176.991 176.600 -0.112 0.000 0.993 96 E CA 1.722 57.855 56.400 -0.444 0.000 0.819 96 E CB -0.444 28.548 29.700 -1.180 0.000 0.745 96 E HN 0.706 nan 8.360 nan 0.000 0.477 97 D N -0.903 119.509 120.400 0.021 0.000 2.368 97 D HA 0.153 4.757 4.640 -0.060 0.000 0.218 97 D C 1.253 177.575 176.300 0.037 0.000 1.112 97 D CA 0.303 54.350 54.000 0.078 0.000 0.834 97 D CB 0.643 41.548 40.800 0.175 0.000 0.953 97 D HN 0.346 nan 8.370 nan 0.000 0.505 98 G N -0.512 108.292 108.800 0.006 0.000 2.194 98 G HA2 -0.162 3.762 3.960 -0.060 0.000 0.236 98 G HA3 -0.162 3.762 3.960 -0.060 0.000 0.236 98 G C 0.706 175.506 174.900 -0.167 0.000 0.987 98 G CA -0.141 44.928 45.100 -0.051 0.000 0.635 98 G HN 0.760 nan 8.290 nan 0.000 0.520 99 G N -0.476 108.154 108.800 -0.282 0.000 2.432 99 G HA2 0.561 4.485 3.960 -0.060 0.000 0.239 99 G HA3 0.561 4.485 3.960 -0.060 0.000 0.239 99 G C -0.285 174.271 174.900 -0.572 0.000 1.291 99 G CA 0.618 45.117 45.100 -1.002 0.000 0.863 99 G HN 1.115 nan 8.290 nan 0.000 0.560 100 V N 3.510 123.060 119.914 -0.605 0.000 2.686 100 V HA 0.414 4.498 4.120 -0.060 0.000 0.306 100 V C -0.278 175.888 176.094 0.119 0.000 1.065 100 V CA -0.702 61.548 62.300 -0.084 0.000 0.894 100 V CB 1.858 33.637 31.823 -0.073 0.000 1.004 100 V HN 0.765 nan 8.190 nan 0.000 0.424 101 I N 4.259 125.048 120.570 0.365 0.000 2.378 101 I HA 0.552 4.686 4.170 -0.060 0.000 0.291 101 I C -0.547 175.679 176.117 0.181 0.000 0.992 101 I CA -0.272 61.234 61.300 0.345 0.000 1.154 101 I CB 1.352 39.623 38.000 0.453 0.000 1.315 101 I HN 0.597 nan 8.210 nan 0.000 0.448 102 N N 8.232 127.011 118.700 0.132 0.000 2.487 102 N HA 0.642 5.346 4.740 -0.060 0.000 0.292 102 N C -1.114 174.470 175.510 0.124 0.000 1.108 102 N CA -0.255 52.848 53.050 0.089 0.000 0.956 102 N CB 1.827 40.336 38.487 0.036 0.000 1.176 102 N HN 0.550 nan 8.380 nan 0.000 0.484 103 M N 0.358 120.049 119.600 0.152 0.000 2.484 103 M HA 0.411 4.855 4.480 -0.060 0.000 0.289 103 M C -1.089 175.293 176.300 0.137 0.000 1.206 103 M CA -0.557 54.861 55.300 0.197 0.000 0.892 103 M CB 2.240 35.047 32.600 0.344 0.000 1.712 103 M HN 0.294 nan 8.290 nan 0.000 0.462 104 S N 0.644 116.248 115.700 -0.160 0.000 2.546 104 S HA 0.700 5.134 4.470 -0.060 0.000 0.274 104 S C -1.400 172.691 174.600 -0.849 0.000 1.121 104 S CA -0.745 57.151 58.200 -0.506 0.000 0.887 104 S CB 2.337 65.326 63.200 -0.351 0.000 1.094 104 S HN 0.643 nan 8.310 nan 0.000 0.474 105 S N 1.046 115.939 115.700 -1.346 0.000 2.547 105 S HA 0.539 4.973 4.470 -0.060 0.000 0.281 105 S C -2.027 172.131 174.600 -0.736 0.000 1.118 105 S CA -0.656 56.870 58.200 -1.122 0.000 0.947 105 S CB 1.395 63.606 63.200 -1.648 0.000 1.053 105 S HN 0.702 nan 8.310 nan 0.000 0.482 106 D N 3.459 123.618 120.400 -0.402 0.000 2.280 106 D HA 0.491 5.095 4.640 -0.060 0.000 0.236 106 D C -0.741 175.419 176.300 -0.233 0.000 1.082 106 D CA -0.244 53.602 54.000 -0.257 0.000 0.834 106 D CB 0.656 41.391 40.800 -0.108 0.000 1.100 106 D HN 0.510 nan 8.370 nan 0.000 0.486 107 I N 3.355 123.754 120.570 -0.285 0.000 2.354 107 I HA 0.353 4.487 4.170 -0.060 0.000 0.292 107 I C 0.153 176.197 176.117 -0.120 0.000 0.989 107 I CA -0.462 60.703 61.300 -0.225 0.000 1.188 107 I CB 1.817 39.511 38.000 -0.510 0.000 1.342 107 I HN 0.399 nan 8.210 nan 0.000 0.457 108 T N 2.077 116.651 114.554 0.032 0.000 2.907 108 T HA 0.442 4.756 4.350 -0.060 0.000 0.292 108 T C -1.088 173.695 174.700 0.138 0.000 1.043 108 T CA -0.761 61.367 62.100 0.048 0.000 1.003 108 T CB 1.840 70.756 68.868 0.080 0.000 1.084 108 T HN 0.333 nan 8.240 nan 0.000 0.483 109 Y N 1.649 121.914 120.300 -0.059 0.000 2.388 109 Y HA 0.642 5.156 4.550 -0.061 0.000 0.328 109 Y C -0.281 175.644 175.900 0.041 0.000 0.963 109 Y CA -1.056 57.053 58.100 0.014 0.000 1.240 109 Y CB 0.746 39.191 38.460 -0.025 0.000 1.118 109 Y HN 0.828 nan 8.280 nan 0.000 0.484 110 K N 5.366 125.603 120.400 -0.271 0.000 2.468 110 K HA 0.344 4.627 4.320 -0.060 0.000 0.252 110 K C -0.614 175.812 176.600 -0.291 0.000 0.932 110 K CA -0.318 55.820 56.287 -0.248 0.000 0.794 110 K CB 1.324 33.768 32.500 -0.094 0.000 1.241 110 K HN 0.823 nan 8.250 nan 0.000 0.428 111 D N 2.110 122.353 120.400 -0.263 0.000 4.555 111 D HA -0.265 4.339 4.640 -0.060 0.000 0.183 111 D C 0.313 176.470 176.300 -0.238 0.000 0.666 111 D CA 1.663 55.552 54.000 -0.186 0.000 1.462 111 D CB -0.364 40.376 40.800 -0.101 0.000 0.915 111 D HN 0.668 nan 8.370 nan 0.000 0.477 112 K N 0.295 120.591 120.400 -0.173 0.000 2.637 112 K HA 0.403 4.687 4.320 -0.060 0.000 0.184 112 K C -1.252 175.396 176.600 0.081 0.000 1.200 112 K CA 0.026 56.288 56.287 -0.043 0.000 1.122 112 K CB 1.290 33.805 32.500 0.026 0.000 0.926 112 K HN 0.112 nan 8.250 nan 0.000 0.535 113 V N 1.631 121.565 119.914 0.032 0.000 2.709 113 V HA 0.473 4.557 4.120 -0.060 0.000 0.308 113 V C -1.540 174.706 176.094 0.254 0.000 1.062 113 V CA -1.043 61.352 62.300 0.158 0.000 0.901 113 V CB 1.751 33.639 31.823 0.108 0.000 1.003 113 V HN 0.168 nan 8.190 nan 0.000 0.425 114 L N 7.048 128.472 121.223 0.335 0.000 2.278 114 L HA 0.504 4.808 4.340 -0.060 0.000 0.287 114 L C -0.192 176.846 176.870 0.281 0.000 1.072 114 L CA 0.384 55.441 54.840 0.361 0.000 0.819 114 L CB 0.515 42.788 42.059 0.357 0.000 1.176 114 L HN 0.828 nan 8.230 nan 0.000 0.435 115 H N 3.813 123.032 119.070 0.249 0.000 2.457 115 H HA 0.618 5.138 4.556 -0.059 0.000 0.335 115 H C -0.731 174.854 175.328 0.429 0.000 1.115 115 H CA -0.525 55.695 56.048 0.286 0.000 1.219 115 H CB 1.779 31.649 29.762 0.179 0.000 1.471 115 H HN 0.743 nan 8.280 nan 0.000 0.491 116 G N 3.075 111.825 108.800 -0.084 0.000 2.478 116 G HA2 0.171 4.095 3.960 -0.060 0.000 0.317 116 G HA3 0.171 4.095 3.960 -0.060 0.000 0.317 116 G C -1.108 173.510 174.900 -0.471 0.000 1.259 116 G CA -0.594 44.414 45.100 -0.154 0.000 0.933 116 G HN 0.646 nan 8.290 nan 0.000 0.478 117 D N 1.836 122.092 120.400 -0.241 0.000 2.373 117 D HA 0.453 5.057 4.640 -0.060 0.000 0.227 117 D C -0.290 175.999 176.300 -0.019 0.000 1.091 117 D CA -0.145 53.869 54.000 0.023 0.000 0.840 117 D CB 1.521 42.441 40.800 0.200 0.000 1.060 117 D HN 0.147 nan 8.370 nan 0.000 0.502 118 V N 3.941 123.841 119.914 -0.022 0.000 2.555 118 V HA 0.512 4.596 4.120 -0.060 0.000 0.302 118 V C -0.590 175.482 176.094 -0.036 0.000 1.038 118 V CA -0.892 61.340 62.300 -0.113 0.000 0.887 118 V CB 1.442 33.141 31.823 -0.206 0.000 0.991 118 V HN 0.501 nan 8.190 nan 0.000 0.434 119 W N 2.277 123.434 121.300 -0.238 0.000 2.551 119 W HA 0.796 5.419 4.660 -0.061 0.000 0.330 119 W C 0.033 176.459 176.519 -0.155 0.000 1.063 119 W CA -0.487 56.749 57.345 -0.182 0.000 1.222 119 W CB 1.896 31.270 29.460 -0.143 0.000 1.349 119 W HN 0.687 nan 8.180 nan 0.000 0.536 120 A N 4.093 126.949 122.820 0.060 0.000 2.374 120 A HA 0.840 5.124 4.320 -0.060 0.000 0.305 120 A C -1.896 175.740 177.584 0.087 0.000 1.053 120 A CA -0.727 51.361 52.037 0.084 0.000 0.726 120 A CB 1.215 20.276 19.000 0.101 0.000 1.229 120 A HN 0.722 nan 8.150 nan 0.000 0.431 121 L N 3.041 124.341 121.223 0.128 0.000 2.457 121 L HA 0.600 4.904 4.340 -0.060 0.000 0.266 121 L C 0.125 177.079 176.870 0.140 0.000 0.979 121 L CA -0.417 54.493 54.840 0.118 0.000 0.857 121 L CB 1.629 43.764 42.059 0.126 0.000 1.213 121 L HN 0.914 nan 8.230 nan 0.000 0.418 122 G N 3.512 112.404 108.800 0.153 0.000 2.372 122 G HA2 0.604 4.528 3.960 -0.060 0.000 0.323 122 G HA3 0.604 4.528 3.960 -0.060 0.000 0.323 122 G C -0.845 174.211 174.900 0.259 0.000 1.152 122 G CA -0.380 44.897 45.100 0.294 0.000 0.906 122 G HN 0.441 nan 8.290 nan 0.000 0.460 123 V N -0.092 119.929 119.914 0.178 0.000 3.078 123 V HA 0.646 4.730 4.120 -0.060 0.000 0.311 123 V C 0.335 176.348 176.094 -0.135 0.000 1.138 123 V CA -1.106 61.227 62.300 0.054 0.000 1.007 123 V CB 1.378 33.208 31.823 0.012 0.000 1.045 123 V HN 0.987 nan 8.190 nan 0.000 0.432 124 N N -0.208 118.457 118.700 -0.058 0.000 2.776 124 N HA -0.176 4.528 4.740 -0.060 0.000 0.250 124 N C -0.912 174.488 175.510 -0.183 0.000 1.112 124 N CA 0.664 53.647 53.050 -0.111 0.000 0.733 124 N CB -1.158 37.244 38.487 -0.142 0.000 1.097 124 N HN 0.663 nan 8.380 nan 0.000 0.558 125 F N 1.349 121.297 119.950 -0.004 0.000 2.472 125 F HA 0.255 4.758 4.527 -0.040 0.000 0.364 125 F C -1.611 174.179 175.800 -0.017 0.000 1.090 125 F CA -1.833 56.151 58.000 -0.026 0.000 1.188 125 F CB 0.371 39.317 39.000 -0.089 0.000 1.105 125 F HN -0.164 nan 8.300 nan 0.000 0.536 126 P HA -0.007 nan 4.420 nan 0.000 0.261 126 P C -2.040 175.306 177.300 0.078 0.000 1.183 126 P CA -0.775 62.373 63.100 0.080 0.000 0.761 126 P CB 0.342 32.078 31.700 0.060 0.000 0.785 127 P HA -0.186 nan 4.420 nan 0.000 0.217 127 P C 0.618 177.934 177.300 0.026 0.000 1.148 127 P CA 1.533 64.666 63.100 0.055 0.000 0.828 127 P CB -0.214 31.518 31.700 0.052 0.000 0.783 128 N N -1.526 117.184 118.700 0.016 0.000 2.336 128 N HA 0.095 4.799 4.740 -0.060 0.000 0.189 128 N C 0.925 176.419 175.510 -0.027 0.000 1.113 128 N CA 0.063 53.111 53.050 -0.003 0.000 0.858 128 N CB -0.821 37.668 38.487 0.003 0.000 0.970 128 N HN -0.022 nan 8.380 nan 0.000 0.471 129 G N 1.039 109.820 108.800 -0.032 0.000 2.599 129 G HA2 0.269 4.192 3.960 -0.060 0.000 0.264 129 G HA3 0.269 4.192 3.960 -0.060 0.000 0.264 129 G C -1.393 173.391 174.900 -0.193 0.000 1.200 129 G CA -1.198 43.847 45.100 -0.091 0.000 0.896 129 G HN -0.014 nan 8.290 nan 0.000 0.536 130 P HA -0.069 nan 4.420 nan 0.000 0.222 130 P C 1.806 178.863 177.300 -0.405 0.000 1.147 130 P CA 0.408 63.267 63.100 -0.402 0.000 0.790 130 P CB 0.198 31.541 31.700 -0.595 0.000 0.780 131 V N -0.030 119.596 119.914 -0.482 0.000 2.283 131 V HA -0.172 3.911 4.120 -0.060 0.000 0.243 131 V C 2.595 178.540 176.094 -0.249 0.000 1.039 131 V CA 1.689 63.721 62.300 -0.446 0.000 1.016 131 V CB -1.026 30.352 31.823 -0.741 0.000 0.650 131 V HN 0.016 nan 8.190 nan 0.000 0.449 132 M N -0.466 119.020 119.600 -0.190 0.000 2.319 132 M HA -0.010 4.434 4.480 -0.060 0.000 0.265 132 M C 1.711 177.973 176.300 -0.063 0.000 1.068 132 M CA 1.293 56.543 55.300 -0.083 0.000 1.118 132 M CB -0.960 31.624 32.600 -0.027 0.000 1.395 132 M HN 0.204 nan 8.290 nan 0.000 0.435 133 K N 0.087 120.435 120.400 -0.086 0.000 2.404 133 K HA 0.087 4.371 4.320 -0.060 0.000 0.194 133 K C 0.298 176.859 176.600 -0.065 0.000 1.023 133 K CA -0.090 56.156 56.287 -0.068 0.000 1.094 133 K CB -0.420 32.039 32.500 -0.068 0.000 0.841 133 K HN 0.317 nan 8.250 nan 0.000 0.523 134 N N 2.157 120.816 118.700 -0.068 0.000 2.738 134 N HA -0.174 4.530 4.740 -0.060 0.000 0.249 134 N C -0.462 175.037 175.510 -0.019 0.000 1.047 134 N CA 0.579 53.619 53.050 -0.017 0.000 0.707 134 N CB -0.862 37.640 38.487 0.025 0.000 0.937 134 N HN 0.411 nan 8.380 nan 0.000 0.545 135 E N -0.378 119.781 120.200 -0.069 0.000 2.481 135 E HA 0.219 4.533 4.350 -0.060 0.000 0.198 135 E C 0.424 177.003 176.600 -0.035 0.000 1.027 135 E CA -0.117 56.247 56.400 -0.059 0.000 0.900 135 E CB 0.480 30.127 29.700 -0.088 0.000 0.993 135 E HN 0.471 nan 8.360 nan 0.000 0.482 136 I N 1.649 122.207 120.570 -0.020 0.000 2.441 136 I HA -0.038 4.096 4.170 -0.060 0.000 0.287 136 I C 1.370 177.549 176.117 0.104 0.000 1.049 136 I CA -0.081 61.252 61.300 0.055 0.000 1.381 136 I CB 1.396 39.433 38.000 0.062 0.000 1.409 136 I HN -0.023 nan 8.210 nan 0.000 0.523 137 V N 7.418 127.395 119.914 0.105 0.000 2.685 137 V HA 0.215 4.299 4.120 -0.060 0.000 0.244 137 V C 0.410 176.588 176.094 0.139 0.000 1.054 137 V CA 0.822 63.182 62.300 0.101 0.000 1.076 137 V CB 0.250 32.104 31.823 0.051 0.000 0.725 137 V HN 0.841 nan 8.190 nan 0.000 0.467 138 M N 0.061 119.765 119.600 0.172 0.000 2.833 138 M HA 0.558 5.002 4.480 -0.060 0.000 0.270 138 M C -1.556 174.885 176.300 0.235 0.000 1.209 138 M CA -0.775 54.638 55.300 0.189 0.000 0.826 138 M CB 1.785 34.464 32.600 0.132 0.000 1.657 138 M HN 0.243 nan 8.290 nan 0.000 0.492 139 E N 0.500 120.803 120.200 0.172 0.000 2.191 139 E HA 0.474 4.788 4.350 -0.060 0.000 0.274 139 E C -1.196 175.410 176.600 0.010 0.000 0.948 139 E CA -0.849 55.546 56.400 -0.009 0.000 0.802 139 E CB 1.786 31.387 29.700 -0.166 0.000 1.137 139 E HN 0.562 nan 8.360 nan 0.000 0.397 140 E N 2.434 122.625 120.200 -0.015 0.000 2.392 140 E HA 0.201 4.515 4.350 -0.060 0.000 0.256 140 E C -2.023 174.577 176.600 0.001 0.000 1.145 140 E CA -1.814 54.600 56.400 0.025 0.000 0.929 140 E CB 0.010 29.721 29.700 0.019 0.000 0.998 140 E HN 0.446 nan 8.360 nan 0.000 0.442 141 P HA 0.100 nan 4.420 nan 0.000 0.270 141 P C -1.168 176.152 177.300 0.034 0.000 1.227 141 P CA 0.203 63.333 63.100 0.051 0.000 0.788 141 P CB 0.542 32.267 31.700 0.042 0.000 0.926 142 A N 0.551 123.426 122.820 0.093 0.000 2.587 142 A HA 0.563 4.847 4.320 -0.060 0.000 0.293 142 A C -1.160 176.529 177.584 0.175 0.000 1.087 142 A CA -0.521 51.572 52.037 0.093 0.000 0.692 142 A CB 1.409 20.442 19.000 0.056 0.000 1.291 142 A HN 0.408 nan 8.150 nan 0.000 0.407 143 E N 1.124 121.413 120.200 0.148 0.000 2.158 143 E HA 0.337 4.650 4.350 -0.060 0.000 0.271 143 E C -1.102 175.636 176.600 0.230 0.000 0.911 143 E CA -0.273 56.245 56.400 0.196 0.000 0.767 143 E CB 2.223 32.009 29.700 0.144 0.000 1.120 143 E HN 0.682 nan 8.360 nan 0.000 0.405 144 E N 2.015 122.374 120.200 0.265 0.000 2.151 144 E HA 0.281 4.595 4.350 -0.060 0.000 0.275 144 E C -1.026 175.640 176.600 0.110 0.000 0.936 144 E CA -0.452 56.075 56.400 0.211 0.000 0.777 144 E CB 1.101 30.976 29.700 0.291 0.000 1.108 144 E HN 0.166 nan 8.360 nan 0.000 0.401 145 T N 4.987 119.589 114.554 0.080 0.000 2.744 145 T HA 0.409 4.723 4.350 -0.060 0.000 0.291 145 T C -0.542 173.961 174.700 -0.329 0.000 0.957 145 T CA -0.412 61.562 62.100 -0.209 0.000 1.002 145 T CB 0.267 69.180 68.868 0.076 0.000 0.919 145 T HN 0.309 nan 8.240 nan 0.000 0.468 146 L N 2.992 123.762 121.223 -0.755 0.000 2.365 146 L HA 0.779 5.083 4.340 -0.060 0.000 0.273 146 L C 0.243 176.751 176.870 -0.603 0.000 1.000 146 L CA -0.490 53.981 54.840 -0.615 0.000 0.819 146 L CB 2.323 43.947 42.059 -0.725 0.000 1.284 146 L HN 0.657 nan 8.230 nan 0.000 0.418 147 T N 1.394 115.782 114.554 -0.276 0.000 3.041 147 T HA 0.785 5.099 4.350 -0.060 0.000 0.321 147 T C -1.201 173.424 174.700 -0.125 0.000 1.184 147 T CA -0.430 61.623 62.100 -0.078 0.000 1.050 147 T CB 1.369 70.344 68.868 0.179 0.000 1.159 147 T HN 0.752 nan 8.240 nan 0.000 0.469 148 A N 3.764 126.514 122.820 -0.117 0.000 2.362 148 A HA 0.706 4.990 4.320 -0.060 0.000 0.276 148 A C 0.010 177.514 177.584 -0.134 0.000 1.153 148 A CA -0.450 51.480 52.037 -0.179 0.000 0.813 148 A CB 0.258 19.147 19.000 -0.185 0.000 1.081 148 A HN 0.839 nan 8.150 nan 0.000 0.507 149 K N 2.872 123.162 120.400 -0.183 0.000 2.613 149 K HA 0.345 4.629 4.320 -0.060 0.000 0.248 149 K C -0.163 176.338 176.600 -0.164 0.000 0.959 149 K CA -0.160 56.039 56.287 -0.147 0.000 0.855 149 K CB 0.421 32.840 32.500 -0.135 0.000 1.143 149 K HN 0.902 nan 8.250 nan 0.000 0.437 150 N N 3.008 121.647 118.700 -0.103 0.000 2.725 150 N HA -0.238 4.466 4.740 -0.060 0.000 0.251 150 N C 0.488 175.952 175.510 -0.076 0.000 1.031 150 N CA 1.474 54.479 53.050 -0.075 0.000 0.720 150 N CB -1.851 36.606 38.487 -0.051 0.000 0.930 150 N HN 1.023 nan 8.380 nan 0.000 0.543 151 G N -3.358 105.390 108.800 -0.087 0.000 2.199 151 G HA2 -0.119 3.805 3.960 -0.060 0.000 0.254 151 G HA3 -0.119 3.805 3.960 -0.060 0.000 0.254 151 G C 0.072 174.928 174.900 -0.073 0.000 0.982 151 G CA 0.765 45.831 45.100 -0.056 0.000 0.632 151 G HN 1.879 nan 8.290 nan 0.000 0.529 152 V N -1.730 118.086 119.914 -0.163 0.000 2.715 152 V HA 0.894 4.978 4.120 -0.060 0.000 0.310 152 V C 0.103 176.007 176.094 -0.316 0.000 1.054 152 V CA -1.529 60.647 62.300 -0.206 0.000 0.928 152 V CB 2.064 33.715 31.823 -0.287 0.000 1.007 152 V HN 0.792 nan 8.190 nan 0.000 0.437 153 L N 4.804 125.866 121.223 -0.267 0.000 2.265 153 L HA 0.662 4.966 4.340 -0.060 0.000 0.288 153 L C -0.282 176.528 176.870 -0.099 0.000 1.058 153 L CA 0.209 54.899 54.840 -0.249 0.000 0.809 153 L CB 1.208 43.072 42.059 -0.326 0.000 1.179 153 L HN 0.669 nan 8.230 nan 0.000 0.429 154 V N 4.871 124.644 119.914 -0.235 0.000 2.398 154 V HA 0.750 4.834 4.120 -0.060 0.000 0.286 154 V C 0.578 176.460 176.094 -0.353 0.000 1.026 154 V CA -0.380 61.724 62.300 -0.327 0.000 0.868 154 V CB 1.245 32.782 31.823 -0.477 0.000 0.982 154 V HN 0.906 nan 8.190 nan 0.000 0.443 155 G N 3.589 112.218 108.800 -0.285 0.000 2.470 155 G HA2 0.715 4.639 3.960 -0.060 0.000 0.320 155 G HA3 0.715 4.639 3.960 -0.060 0.000 0.320 155 G C -1.265 173.364 174.900 -0.451 0.000 1.245 155 G CA -0.378 44.584 45.100 -0.230 0.000 0.935 155 G HN 0.431 nan 8.290 nan 0.000 0.476 156 F N 0.824 120.812 119.950 0.063 0.000 2.458 156 F HA 0.575 5.062 4.527 -0.065 0.000 0.336 156 F C 0.239 176.079 175.800 0.066 0.000 1.114 156 F CA -0.887 57.154 58.000 0.069 0.000 0.987 156 F CB 2.401 41.448 39.000 0.078 0.000 1.130 156 F HN 0.493 nan 8.300 nan 0.000 0.458 157 C N 5.545 124.977 119.300 0.220 0.000 2.679 157 C HA 0.504 4.928 4.460 -0.060 0.000 0.354 157 C C -2.766 172.252 174.990 0.047 0.000 1.067 157 C CA -2.048 57.041 59.018 0.118 0.000 1.317 157 C CB 0.561 28.332 27.740 0.051 0.000 1.843 157 C HN 0.522 nan 8.230 nan 0.000 0.459 158 P HA 0.245 nan 4.420 nan 0.000 0.268 158 P C -0.935 176.296 177.300 -0.115 0.000 1.204 158 P CA 0.372 63.392 63.100 -0.132 0.000 0.768 158 P CB 0.464 32.069 31.700 -0.158 0.000 0.842 159 K N 1.964 122.287 120.400 -0.128 0.000 2.345 159 K HA 0.745 5.029 4.320 -0.060 0.000 0.255 159 K C -0.735 175.796 176.600 -0.115 0.000 0.934 159 K CA -0.731 55.467 56.287 -0.148 0.000 0.801 159 K CB 2.525 34.988 32.500 -0.060 0.000 1.137 159 K HN 0.401 nan 8.250 nan 0.000 0.424 160 A N 3.546 126.226 122.820 -0.233 0.000 2.335 160 A HA 0.657 4.941 4.320 -0.060 0.000 0.304 160 A C -1.559 175.991 177.584 -0.058 0.000 1.118 160 A CA -0.660 51.358 52.037 -0.032 0.000 0.757 160 A CB 0.483 19.413 19.000 -0.118 0.000 1.188 160 A HN 0.597 nan 8.150 nan 0.000 0.460 161 Y N 1.904 122.455 120.300 0.419 0.000 2.328 161 Y HA 0.479 4.990 4.550 -0.066 0.000 0.337 161 Y C 0.009 176.125 175.900 0.359 0.000 0.966 161 Y CA -0.755 57.575 58.100 0.382 0.000 1.136 161 Y CB 1.786 40.489 38.460 0.406 0.000 1.170 161 Y HN 0.647 nan 8.280 nan 0.000 0.470 162 L N 5.037 126.447 121.223 0.312 0.000 2.360 162 L HA 0.359 4.663 4.340 -0.060 0.000 0.276 162 L C -0.811 176.074 176.870 0.026 0.000 1.121 162 L CA 0.186 55.001 54.840 -0.042 0.000 0.845 162 L CB 0.005 42.022 42.059 -0.070 0.000 1.143 162 L HN 0.566 nan 8.230 nan 0.000 0.452 163 L N 4.961 126.153 121.223 -0.052 0.000 2.400 163 L HA 0.381 4.685 4.340 -0.060 0.000 0.264 163 L C 1.390 178.235 176.870 -0.042 0.000 1.061 163 L CA -0.850 53.980 54.840 -0.017 0.000 0.799 163 L CB 0.758 42.809 42.059 -0.013 0.000 1.240 163 L HN 0.640 nan 8.230 nan 0.000 0.461 164 K N 0.585 120.969 120.400 -0.027 0.000 2.147 164 K HA -0.158 4.126 4.320 -0.060 0.000 0.205 164 K C 1.005 177.585 176.600 -0.033 0.000 1.049 164 K CA 1.541 57.812 56.287 -0.027 0.000 0.936 164 K CB -0.120 32.365 32.500 -0.024 0.000 0.722 164 K HN 0.682 nan 8.250 nan 0.000 0.446 165 D N -0.725 119.655 120.400 -0.034 0.000 2.349 165 D HA -0.002 4.601 4.640 -0.060 0.000 0.224 165 D C 1.109 177.385 176.300 -0.039 0.000 1.029 165 D CA 0.818 54.801 54.000 -0.028 0.000 0.879 165 D CB 0.177 40.967 40.800 -0.017 0.000 0.906 165 D HN 0.281 nan 8.370 nan 0.000 0.528 166 G N 0.056 108.813 108.800 -0.072 0.000 2.199 166 G HA2 -0.298 3.626 3.960 -0.060 0.000 0.254 166 G HA3 -0.298 3.626 3.960 -0.060 0.000 0.254 166 G C 0.481 175.273 174.900 -0.180 0.000 0.982 166 G CA 0.513 45.544 45.100 -0.115 0.000 0.632 166 G HN 0.839 nan 8.290 nan 0.000 0.529 167 S N -0.658 114.973 115.700 -0.114 0.000 2.655 167 S HA 0.725 5.159 4.470 -0.060 0.000 0.265 167 S C -0.087 174.419 174.600 -0.157 0.000 1.240 167 S CA -0.535 57.629 58.200 -0.060 0.000 0.986 167 S CB 1.300 64.531 63.200 0.052 0.000 0.985 167 S HN 0.419 nan 8.310 nan 0.000 0.562 168 Y N -0.203 120.205 120.300 0.179 0.000 2.420 168 Y HA 0.541 5.054 4.550 -0.062 0.000 0.334 168 Y C -0.578 175.527 175.900 0.342 0.000 1.094 168 Y CA -0.715 57.532 58.100 0.245 0.000 1.126 168 Y CB 1.491 40.078 38.460 0.211 0.000 1.217 168 Y HN 0.778 nan 8.280 nan 0.000 0.462 169 Y N 4.572 125.127 120.300 0.426 0.000 2.361 169 Y HA 0.446 4.966 4.550 -0.050 0.000 0.337 169 Y C -1.516 174.686 175.900 0.503 0.000 0.965 169 Y CA -1.625 56.669 58.100 0.323 0.000 1.091 169 Y CB 0.647 39.234 38.460 0.211 0.000 1.182 169 Y HN 0.537 nan 8.280 nan 0.000 0.450 170 Y N 3.050 123.332 120.300 -0.030 0.000 2.587 170 Y HA 1.027 5.528 4.550 -0.081 0.000 0.337 170 Y C -0.447 175.403 175.900 -0.083 0.000 1.065 170 Y CA -1.566 56.543 58.100 0.015 0.000 1.126 170 Y CB 1.689 40.129 38.460 -0.033 0.000 1.279 170 Y HN 0.807 nan 8.280 nan 0.000 0.489 171 G N 0.229 109.115 108.800 0.144 0.000 2.704 171 G HA2 0.405 4.329 3.960 -0.060 0.000 0.293 171 G HA3 0.405 4.329 3.960 -0.060 0.000 0.293 171 G C -2.288 172.523 174.900 -0.149 0.000 1.421 171 G CA -1.064 43.946 45.100 -0.150 0.000 0.870 171 G HN 0.814 nan 8.290 nan 0.000 0.492 172 H N 0.915 119.933 119.070 -0.087 0.000 2.504 172 H HA 0.368 4.921 4.556 -0.004 0.000 0.322 172 H C -0.404 174.885 175.328 -0.064 0.000 1.055 172 H CA -0.320 55.713 56.048 -0.026 0.000 1.231 172 H CB 2.016 31.786 29.762 0.012 0.000 1.417 172 H HN 0.425 nan 8.280 nan 0.000 0.472 173 M N 3.067 122.704 119.600 0.060 0.000 2.209 173 M HA 0.247 4.691 4.480 -0.060 0.000 0.355 173 M C -0.887 175.469 176.300 0.094 0.000 1.171 173 M CA -0.163 55.148 55.300 0.019 0.000 1.069 173 M CB 0.707 33.285 32.600 -0.037 0.000 1.622 173 M HN 0.367 nan 8.290 nan 0.000 0.459 174 T N 3.507 118.092 114.554 0.051 0.000 2.812 174 T HA 0.531 4.845 4.350 -0.060 0.000 0.282 174 T C -0.900 173.747 174.700 -0.088 0.000 0.990 174 T CA -0.554 61.561 62.100 0.025 0.000 0.960 174 T CB 1.535 70.483 68.868 0.133 0.000 0.948 174 T HN 0.677 nan 8.240 nan 0.000 0.438 175 T N 3.246 117.704 114.554 -0.160 0.000 2.861 175 T HA 0.595 4.909 4.350 -0.060 0.000 0.287 175 T C -1.027 173.617 174.700 -0.094 0.000 1.003 175 T CA -0.574 61.371 62.100 -0.258 0.000 0.977 175 T CB 0.692 69.198 68.868 -0.604 0.000 0.996 175 T HN 0.272 nan 8.240 nan 0.000 0.448 176 F N 2.643 122.396 119.950 -0.328 0.000 2.415 176 F HA 0.519 5.010 4.527 -0.059 0.000 0.348 176 F C -0.393 175.305 175.800 -0.169 0.000 1.119 176 F CA -1.857 56.031 58.000 -0.187 0.000 1.069 176 F CB 0.637 39.603 39.000 -0.057 0.000 1.124 176 F HN 0.497 nan 8.300 nan 0.000 0.472 177 Y N 2.536 123.042 120.300 0.344 0.000 2.352 177 Y HA 0.587 5.103 4.550 -0.057 0.000 0.339 177 Y C 0.195 176.345 175.900 0.417 0.000 0.992 177 Y CA -0.901 57.491 58.100 0.487 0.000 1.100 177 Y CB 1.699 40.510 38.460 0.584 0.000 1.192 177 Y HN 0.439 nan 8.280 nan 0.000 0.458 178 R N 2.200 123.059 120.500 0.598 0.000 2.483 178 R HA 0.459 4.763 4.340 -0.060 0.000 0.303 178 R C -0.875 175.656 176.300 0.385 0.000 0.987 178 R CA -0.538 55.828 56.100 0.444 0.000 0.881 178 R CB 1.122 31.589 30.300 0.278 0.000 1.177 178 R HN 0.851 nan 8.270 nan 0.000 0.451 179 S N 2.966 118.808 115.700 0.237 0.000 2.576 179 S HA 0.162 4.596 4.470 -0.060 0.000 0.276 179 S C 0.405 175.037 174.600 0.053 0.000 1.339 179 S CA -0.533 57.650 58.200 -0.028 0.000 1.039 179 S CB 1.563 64.454 63.200 -0.515 0.000 0.902 179 S HN 0.728 nan 8.310 nan 0.000 0.516 180 K N 0.322 120.744 120.400 0.037 0.000 2.387 180 K HA 0.124 4.408 4.320 -0.060 0.000 0.198 180 K C 0.166 176.768 176.600 0.003 0.000 1.022 180 K CA -0.036 56.267 56.287 0.026 0.000 1.128 180 K CB 0.120 32.631 32.500 0.019 0.000 0.853 180 K HN 0.595 nan 8.250 nan 0.000 0.523 181 K N 1.640 122.027 120.400 -0.021 0.000 2.316 181 K HA 0.017 4.300 4.320 -0.060 0.000 0.289 181 K C 1.058 177.656 176.600 -0.003 0.000 1.070 181 K CA -0.091 56.185 56.287 -0.019 0.000 0.928 181 K CB 0.878 33.355 32.500 -0.038 0.000 1.039 181 K HN 0.000 nan 8.250 nan 0.000 0.480 182 S N 2.697 118.401 115.700 0.007 0.000 2.374 182 S HA -0.160 4.274 4.470 -0.060 0.000 0.227 182 S C 1.538 176.150 174.600 0.019 0.000 1.037 182 S CA 1.182 59.391 58.200 0.015 0.000 1.024 182 S CB -0.317 62.890 63.200 0.013 0.000 0.861 182 S HN 0.737 nan 8.310 nan 0.000 0.456 183 G N 0.240 109.048 108.800 0.013 0.000 3.393 183 G HA2 0.230 4.153 3.960 -0.060 0.000 0.255 183 G HA3 0.230 4.153 3.960 -0.060 0.000 0.255 183 G C 0.089 175.000 174.900 0.019 0.000 1.097 183 G CA -0.492 44.617 45.100 0.015 0.000 0.780 183 G HN 0.558 nan 8.290 nan 0.000 0.540 184 Q N 1.482 121.295 119.800 0.021 0.000 2.289 184 Q HA 0.205 4.509 4.340 -0.060 0.000 0.273 184 Q C -2.127 173.925 176.000 0.087 0.000 1.029 184 Q CA -1.363 54.455 55.803 0.026 0.000 0.896 184 Q CB 0.880 29.597 28.738 -0.035 0.000 1.182 184 Q HN 0.068 nan 8.270 nan 0.000 0.385 185 P HA 0.060 nan 4.420 nan 0.000 0.271 185 P C -0.767 176.581 177.300 0.081 0.000 1.218 185 P CA -0.071 63.057 63.100 0.047 0.000 0.780 185 P CB 0.549 32.255 31.700 0.009 0.000 0.901 186 L N 3.977 125.176 121.223 -0.040 0.000 2.417 186 L HA 0.332 4.636 4.340 -0.060 0.000 0.268 186 L C -1.501 175.259 176.870 -0.183 0.000 1.158 186 L CA -1.655 53.034 54.840 -0.251 0.000 0.819 186 L CB 0.208 42.089 42.059 -0.298 0.000 1.112 186 L HN 0.366 nan 8.230 nan 0.000 0.458 187 P HA 0.182 nan 4.420 nan 0.000 0.276 187 P C -0.270 176.999 177.300 -0.051 0.000 1.261 187 P CA -0.426 62.602 63.100 -0.121 0.000 0.800 187 P CB 0.608 32.237 31.700 -0.119 0.000 1.066 188 G N -0.350 108.458 108.800 0.014 0.000 2.616 188 G HA2 0.252 4.176 3.960 -0.060 0.000 0.268 188 G HA3 0.252 4.176 3.960 -0.060 0.000 0.268 188 G C -0.811 174.191 174.900 0.170 0.000 1.213 188 G CA -0.642 44.504 45.100 0.076 0.000 0.926 188 G HN 0.461 nan 8.290 nan 0.000 0.523 189 F N 2.671 122.616 119.950 -0.008 0.000 2.608 189 F HA 0.286 4.775 4.527 -0.064 0.000 0.380 189 F C 0.956 176.728 175.800 -0.046 0.000 1.083 189 F CA 0.552 58.496 58.000 -0.094 0.000 1.266 189 F CB 0.231 39.161 39.000 -0.117 0.000 1.076 189 F HN 0.722 nan 8.300 nan 0.000 0.574 190 H N 3.529 122.005 119.070 -0.991 0.000 2.917 190 H HA 0.443 4.965 4.556 -0.057 0.000 0.269 190 H C -1.968 172.633 175.328 -1.212 0.000 1.488 190 H CA -1.217 54.325 56.048 -0.842 0.000 1.173 190 H CB 0.640 30.212 29.762 -0.316 0.000 1.868 190 H HN 0.487 nan 8.280 nan 0.000 0.600 191 F N -0.250 119.369 119.950 -0.552 0.000 2.593 191 F HA 0.656 5.146 4.527 -0.063 0.000 0.320 191 F C -0.139 175.384 175.800 -0.462 0.000 1.060 191 F CA -0.868 56.762 58.000 -0.617 0.000 0.940 191 F CB 2.279 40.776 39.000 -0.839 0.000 1.268 191 F HN 0.305 nan 8.300 nan 0.000 0.475 192 I N 2.228 122.731 120.570 -0.110 0.000 2.447 192 I HA 0.292 4.426 4.170 -0.060 0.000 0.287 192 I C -0.911 175.118 176.117 -0.146 0.000 1.023 192 I CA -0.914 60.293 61.300 -0.155 0.000 1.083 192 I CB 2.029 39.890 38.000 -0.231 0.000 1.245 192 I HN 0.556 nan 8.210 nan 0.000 0.434 193 K N 5.524 125.910 120.400 -0.025 0.000 2.174 193 K HA 0.530 4.814 4.320 -0.060 0.000 0.275 193 K C -0.913 175.573 176.600 -0.191 0.000 1.015 193 K CA -0.506 55.777 56.287 -0.006 0.000 0.933 193 K CB 1.235 33.768 32.500 0.055 0.000 1.025 193 K HN 0.528 nan 8.250 nan 0.000 0.463 194 H N 1.715 120.845 119.070 0.101 0.000 2.717 194 H HA 0.358 4.878 4.556 -0.059 0.000 0.366 194 H C -0.992 174.401 175.328 0.109 0.000 1.132 194 H CA -0.914 55.202 56.048 0.113 0.000 1.180 194 H CB 2.437 32.252 29.762 0.088 0.000 1.678 194 H HN 0.626 nan 8.280 nan 0.000 0.537 195 R N 3.103 123.776 120.500 0.288 0.000 2.502 195 R HA 0.404 4.708 4.340 -0.060 0.000 0.298 195 R C -1.821 174.638 176.300 0.266 0.000 1.018 195 R CA -0.654 55.588 56.100 0.237 0.000 0.899 195 R CB 1.321 31.736 30.300 0.191 0.000 1.181 195 R HN 0.545 nan 8.270 nan 0.000 0.444 196 L N 5.365 126.693 121.223 0.175 0.000 2.333 196 L HA 0.623 4.927 4.340 -0.060 0.000 0.280 196 L C -1.438 175.505 176.870 0.121 0.000 1.004 196 L CA -0.831 54.086 54.840 0.129 0.000 0.820 196 L CB 1.925 44.039 42.059 0.093 0.000 1.247 196 L HN 0.440 nan 8.230 nan 0.000 0.416 197 V N 4.407 124.386 119.914 0.108 0.000 2.638 197 V HA 0.333 4.417 4.120 -0.060 0.000 0.306 197 V C -0.502 175.632 176.094 0.066 0.000 1.052 197 V CA -0.956 61.404 62.300 0.101 0.000 0.885 197 V CB 1.963 33.860 31.823 0.124 0.000 0.999 197 V HN 0.626 nan 8.190 nan 0.000 0.424 198 K N 2.564 123.009 120.400 0.075 0.000 2.220 198 K HA 0.175 4.459 4.320 -0.060 0.000 0.283 198 K C 1.236 177.849 176.600 0.021 0.000 1.098 198 K CA 0.165 56.479 56.287 0.044 0.000 0.928 198 K CB 0.643 33.183 32.500 0.066 0.000 1.214 198 K HN 0.928 nan 8.250 nan 0.000 0.442 199 T N 0.393 114.946 114.554 -0.001 0.000 2.951 199 T HA -0.128 4.186 4.350 -0.060 0.000 0.268 199 T C 0.426 175.116 174.700 -0.016 0.000 1.073 199 T CA 0.570 62.670 62.100 0.000 0.000 1.134 199 T CB -0.277 68.588 68.868 -0.005 0.000 0.884 199 T HN 0.606 nan 8.240 nan 0.000 0.479 200 K N -0.461 119.917 120.400 -0.037 0.000 2.557 200 K HA 0.691 4.975 4.320 -0.060 0.000 0.261 200 K C -2.115 174.439 176.600 -0.075 0.000 0.932 200 K CA -1.165 55.093 56.287 -0.049 0.000 0.829 200 K CB 2.408 34.880 32.500 -0.048 0.000 1.358 200 K HN -0.053 nan 8.250 nan 0.000 0.430 201 V N 1.733 121.598 119.914 -0.081 0.000 2.531 201 V HA 0.383 4.467 4.120 -0.060 0.000 0.301 201 V C -1.001 175.009 176.094 -0.141 0.000 1.034 201 V CA -0.382 61.849 62.300 -0.115 0.000 0.865 201 V CB 1.730 33.494 31.823 -0.098 0.000 0.995 201 V HN 0.841 nan 8.190 nan 0.000 0.424 202 E N 6.345 126.459 120.200 -0.144 0.000 2.319 202 E HA 0.430 4.744 4.350 -0.060 0.000 0.268 202 E C -2.524 173.950 176.600 -0.209 0.000 1.050 202 E CA -2.048 54.268 56.400 -0.140 0.000 0.878 202 E CB 1.325 30.968 29.700 -0.095 0.000 1.066 202 E HN 0.534 nan 8.360 nan 0.000 0.406 203 P HA -0.038 nan 4.420 nan 0.000 0.261 203 P C 0.514 177.663 177.300 -0.251 0.000 1.173 203 P CA 1.054 64.013 63.100 -0.236 0.000 0.760 203 P CB 0.265 31.871 31.700 -0.157 0.000 0.783 204 G N 2.781 111.363 108.800 -0.364 0.000 2.153 204 G HA2 -0.335 3.589 3.960 -0.060 0.000 0.252 204 G HA3 -0.335 3.589 3.960 -0.060 0.000 0.252 204 G C 0.518 175.319 174.900 -0.165 0.000 0.994 204 G CA 0.028 44.960 45.100 -0.280 0.000 0.698 204 G HN 0.524 nan 8.290 nan 0.000 0.521 205 F N -1.581 118.286 119.950 -0.139 0.000 3.100 205 F HA -0.297 4.195 4.527 -0.058 0.000 0.284 205 F C 1.961 177.735 175.800 -0.045 0.000 0.875 205 F CA 1.579 59.482 58.000 -0.162 0.000 1.039 205 F CB -1.487 37.422 39.000 -0.151 0.000 1.111 205 F HN 0.423 nan 8.300 nan 0.000 0.575 206 K N -0.502 119.921 120.400 0.038 0.000 2.209 206 K HA -0.067 4.217 4.320 -0.060 0.000 0.204 206 K C 1.043 177.676 176.600 0.056 0.000 1.048 206 K CA 1.097 57.399 56.287 0.025 0.000 0.940 206 K CB 0.091 32.572 32.500 -0.031 0.000 0.729 206 K HN 0.296 nan 8.250 nan 0.000 0.451 207 M N 0.901 120.510 119.600 0.015 0.000 2.324 207 M HA 0.252 4.696 4.480 -0.060 0.000 0.288 207 M C -2.042 174.199 176.300 -0.099 0.000 1.097 207 M CA -0.670 54.624 55.300 -0.010 0.000 0.928 207 M CB 2.198 34.781 32.600 -0.029 0.000 1.648 207 M HN -0.302 nan 8.290 nan 0.000 0.460 208 V N 3.815 123.625 119.914 -0.174 0.000 2.760 208 V HA 0.497 4.581 4.120 -0.060 0.000 0.309 208 V C -0.770 175.203 176.094 -0.202 0.000 1.077 208 V CA -0.746 61.381 62.300 -0.288 0.000 0.910 208 V CB 2.370 33.751 31.823 -0.738 0.000 1.008 208 V HN 0.840 nan 8.190 nan 0.000 0.424 209 E N 3.444 123.556 120.200 -0.147 0.000 2.166 209 E HA 0.643 4.957 4.350 -0.060 0.000 0.275 209 E C -0.931 175.607 176.600 -0.103 0.000 0.941 209 E CA -0.588 55.742 56.400 -0.118 0.000 0.784 209 E CB 1.898 31.547 29.700 -0.086 0.000 1.115 209 E HN 0.777 nan 8.360 nan 0.000 0.399 210 Q N 0.852 120.581 119.800 -0.117 0.000 2.389 210 Q HA 0.797 5.101 4.340 -0.060 0.000 0.277 210 Q C -1.562 174.320 176.000 -0.197 0.000 1.082 210 Q CA -1.259 54.486 55.803 -0.096 0.000 0.810 210 Q CB 2.065 30.791 28.738 -0.020 0.000 1.374 210 Q HN 0.413 nan 8.270 nan 0.000 0.422 211 A N 1.535 124.247 122.820 -0.180 0.000 2.365 211 A HA 0.622 4.906 4.320 -0.060 0.000 0.318 211 A C -1.171 176.234 177.584 -0.297 0.000 1.091 211 A CA -0.607 51.232 52.037 -0.330 0.000 0.763 211 A CB 1.805 20.631 19.000 -0.289 0.000 1.248 211 A HN 0.746 nan 8.150 nan 0.000 0.442 212 E N 1.518 121.457 120.200 -0.435 0.000 2.199 212 E HA 0.502 4.816 4.350 -0.060 0.000 0.265 212 E C -1.855 174.647 176.600 -0.165 0.000 0.882 212 E CA -0.352 55.962 56.400 -0.145 0.000 0.759 212 E CB 1.158 30.884 29.700 0.043 0.000 1.148 212 E HN 0.613 nan 8.360 nan 0.000 0.412 213 Y N 1.088 121.478 120.300 0.150 0.000 2.341 213 Y HA 0.607 5.121 4.550 -0.061 0.000 0.337 213 Y C 0.167 176.155 175.900 0.147 0.000 1.014 213 Y CA -0.679 57.511 58.100 0.149 0.000 1.111 213 Y CB 2.132 40.647 38.460 0.091 0.000 1.194 213 Y HN 0.493 nan 8.280 nan 0.000 0.462 214 A N 2.070 125.041 122.820 0.252 0.000 2.427 214 A HA 0.824 5.107 4.320 -0.060 0.000 0.298 214 A C -0.946 176.657 177.584 0.032 0.000 1.036 214 A CA -0.643 51.443 52.037 0.082 0.000 0.701 214 A CB 1.188 20.247 19.000 0.097 0.000 1.250 214 A HN 0.597 nan 8.150 nan 0.000 0.412 215 T N 1.719 116.242 114.554 -0.051 0.000 2.879 215 T HA 0.649 4.963 4.350 -0.060 0.000 0.290 215 T C 0.100 174.738 174.700 -0.104 0.000 0.993 215 T CA 0.102 62.169 62.100 -0.055 0.000 0.975 215 T CB 1.562 70.428 68.868 -0.002 0.000 0.981 215 T HN 1.349 nan 8.240 nan 0.000 0.439 216 A N 3.243 125.879 122.820 -0.308 0.000 2.371 216 A HA 0.740 5.024 4.320 -0.060 0.000 0.257 216 A C -0.142 177.382 177.584 -0.100 0.000 1.089 216 A CA -0.138 51.663 52.037 -0.394 0.000 0.794 216 A CB -0.144 18.122 19.000 -1.223 0.000 1.029 216 A HN 1.133 nan 8.150 nan 0.000 0.488 217 H N -2.077 116.965 119.070 -0.047 0.000 3.042 217 H HA 0.630 5.149 4.556 -0.060 0.000 0.346 217 H C -0.678 174.762 175.328 0.187 0.000 1.294 217 H CA -0.514 55.549 56.048 0.026 0.000 1.141 217 H CB 0.624 30.385 29.762 -0.002 0.000 1.872 217 H HN 0.785 nan 8.280 nan 0.000 0.541 218 V N -1.834 118.228 119.914 0.246 0.000 3.369 218 V HA 0.489 4.573 4.120 -0.060 0.000 0.301 218 V C 0.299 176.599 176.094 0.343 0.000 1.184 218 V CA -0.915 61.578 62.300 0.321 0.000 1.013 218 V CB 1.471 33.435 31.823 0.234 0.000 1.230 218 V HN 1.048 nan 8.190 nan 0.000 0.464 219 C N 2.142 121.635 119.300 0.323 0.000 2.482 219 C HA 0.466 4.890 4.460 -0.060 0.000 0.378 219 C C 1.173 176.235 174.990 0.121 0.000 1.284 219 C CA 0.396 59.526 59.018 0.188 0.000 1.826 219 C CB -1.144 26.726 27.740 0.216 0.000 2.473 219 C HN 1.087 nan 8.230 nan 0.000 0.562 220 D N 4.476 124.916 120.400 0.066 0.000 2.340 220 D HA 0.073 4.676 4.640 -0.060 0.000 0.217 220 D C 0.384 176.696 176.300 0.020 0.000 1.081 220 D CA -0.002 54.021 54.000 0.038 0.000 0.842 220 D CB -0.329 40.479 40.800 0.013 0.000 0.934 220 D HN 0.593 nan 8.370 nan 0.000 0.511 221 L N 1.505 122.741 121.223 0.021 0.000 2.439 221 L HA 0.283 4.587 4.340 -0.060 0.000 0.269 221 L C -1.102 175.780 176.870 0.020 0.000 1.179 221 L CA -1.501 53.347 54.840 0.012 0.000 0.828 221 L CB -0.131 41.934 42.059 0.009 0.000 1.106 221 L HN 0.017 nan 8.230 nan 0.000 0.467 222 P HA 0.000 nan 4.420 nan 0.000 0.216 222 P CA 0.000 63.108 63.100 0.013 0.000 0.800 222 P CB 0.000 31.704 31.700 0.006 0.000 0.726