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 3bl5_1_A DATA FIRST_RESID 3 DATA SEQUENCE KEKAIVVFSG GQDSTTCLLW ALKEFEEVET VTFHYNQRHS QEVEVAKSIA DATA SEQUENCE EKLGVKNHLL DMSLLNQLAP NALTXXXXXX XXXXXXXXST FVPGRNLVFL DATA SEQUENCE SFASILAYQI GARHIITGVC EXXXXGYPDC RDEFVKSCNV TVNLAMEKPF DATA SEQUENCE VIHTPLMWLN KAETWKLADE LGALDFVKNN TLTCYNGIIA DGCGECPACH DATA SEQUENCE LRSKGYEEYM VMK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.683 176.600 0.138 0.000 0.988 3 K CA 0.000 56.309 56.287 0.036 0.000 0.838 3 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 4 E N 0.478 120.842 120.200 0.273 0.000 2.957 4 E HA 0.417 4.768 4.350 0.000 0.000 0.169 4 E C -0.779 175.917 176.600 0.159 0.000 0.757 4 E CA -0.994 55.532 56.400 0.211 0.000 1.082 4 E CB 1.397 31.261 29.700 0.274 0.000 1.896 4 E HN 0.000 nan 8.360 nan 0.000 0.365 5 K N 0.439 120.894 120.400 0.093 0.000 2.185 5 K HA 0.647 4.968 4.320 0.000 0.000 0.269 5 K C -1.607 174.935 176.600 -0.096 0.000 0.987 5 K CA -0.318 55.971 56.287 0.004 0.000 0.865 5 K CB 1.465 33.962 32.500 -0.005 0.000 1.090 5 K HN 0.480 nan 8.250 nan 0.000 0.450 6 A N 4.797 127.515 122.820 -0.171 0.000 2.414 6 A HA 0.584 4.904 4.320 0.000 0.000 0.306 6 A C -1.178 176.327 177.584 -0.131 0.000 1.054 6 A CA -0.839 51.035 52.037 -0.272 0.000 0.724 6 A CB 0.976 19.564 19.000 -0.686 0.000 1.267 6 A HN 0.601 nan 8.150 nan 0.000 0.418 7 I N 2.810 123.321 120.570 -0.098 0.000 2.362 7 I HA 0.322 4.492 4.170 0.000 0.000 0.289 7 I C -0.529 175.582 176.117 -0.011 0.000 0.994 7 I CA -0.458 60.802 61.300 -0.067 0.000 1.158 7 I CB 1.359 39.298 38.000 -0.102 0.000 1.315 7 I HN 0.312 nan 8.210 nan 0.000 0.451 8 V N 7.241 127.164 119.914 0.015 0.000 2.370 8 V HA 0.232 4.352 4.120 0.000 0.000 0.279 8 V C 0.423 176.587 176.094 0.116 0.000 1.029 8 V CA -0.790 61.554 62.300 0.074 0.000 0.870 8 V CB 1.979 33.834 31.823 0.054 0.000 0.984 8 V HN 0.395 nan 8.190 nan 0.000 0.451 9 V N 6.749 126.756 119.914 0.155 0.000 2.377 9 V HA 0.084 4.205 4.120 0.000 0.000 0.254 9 V C -0.107 176.152 176.094 0.275 0.000 1.060 9 V CA 0.350 62.773 62.300 0.204 0.000 1.068 9 V CB -0.433 31.563 31.823 0.290 0.000 1.113 9 V HN 0.616 nan 8.190 nan 0.000 0.484 10 F N 4.934 124.903 119.950 0.031 0.000 2.421 10 F HA 0.548 5.075 4.527 0.000 0.000 0.337 10 F C 1.013 176.836 175.800 0.038 0.000 1.105 10 F CA -0.522 57.500 58.000 0.037 0.000 1.049 10 F CB 2.210 41.224 39.000 0.025 0.000 1.139 10 F HN 0.433 nan 8.300 nan 0.000 0.479 11 S N 1.924 117.384 115.700 -0.399 0.000 2.651 11 S HA 0.360 4.830 4.470 0.000 0.000 0.259 11 S C 1.107 175.319 174.600 -0.647 0.000 1.073 11 S CA 0.305 58.246 58.200 -0.432 0.000 1.090 11 S CB 0.170 63.309 63.200 -0.102 0.000 1.042 11 S HN 1.731 nan 8.310 nan 0.000 0.581 12 G N 0.719 108.964 108.800 -0.925 0.000 2.175 12 G HA2 -0.040 3.920 3.960 0.000 0.000 0.244 12 G HA3 -0.040 3.920 3.960 0.000 0.000 0.244 12 G C 0.489 175.325 174.900 -0.107 0.000 0.982 12 G CA -0.097 44.730 45.100 -0.454 0.000 0.641 12 G HN 1.126 nan 8.290 nan 0.000 0.527 13 G N -1.140 107.619 108.800 -0.067 0.000 2.547 13 G HA2 0.503 4.463 3.960 0.000 0.000 0.291 13 G HA3 0.503 4.463 3.960 0.000 0.000 0.291 13 G C 0.776 175.661 174.900 -0.026 0.000 1.211 13 G CA 0.732 45.799 45.100 -0.054 0.000 0.950 13 G HN 0.364 nan 8.290 nan 0.000 0.504 14 Q N -0.836 118.902 119.800 -0.103 0.000 2.112 14 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 14 Q C 1.627 177.544 176.000 -0.138 0.000 0.987 14 Q CA 2.183 57.877 55.803 -0.183 0.000 0.858 14 Q CB -0.052 28.481 28.738 -0.341 0.000 0.905 14 Q HN 0.666 nan 8.270 nan 0.000 0.420 15 D N -0.294 120.044 120.400 -0.104 0.000 2.077 15 D HA -0.121 4.519 4.640 0.000 0.000 0.196 15 D C 2.138 178.451 176.300 0.022 0.000 0.986 15 D CA 1.763 55.722 54.000 -0.068 0.000 0.829 15 D CB -0.289 40.468 40.800 -0.072 0.000 0.983 15 D HN 0.350 nan 8.370 nan 0.000 0.453 16 S N 0.435 116.194 115.700 0.099 0.000 2.399 16 S HA -0.130 4.340 4.470 0.000 0.000 0.231 16 S C 2.083 176.849 174.600 0.276 0.000 1.022 16 S CA 1.452 59.788 58.200 0.226 0.000 0.983 16 S CB -0.794 62.613 63.200 0.346 0.000 0.803 16 S HN 0.129 nan 8.310 nan 0.000 0.480 17 T N 2.323 117.064 114.554 0.311 0.000 2.708 17 T HA -0.082 4.268 4.350 0.000 0.000 0.266 17 T C 2.011 176.776 174.700 0.108 0.000 1.037 17 T CA 1.919 64.168 62.100 0.249 0.000 1.146 17 T CB -1.069 67.970 68.868 0.286 0.000 0.865 17 T HN 0.549 nan 8.240 nan 0.000 0.435 18 T N 1.385 115.984 114.554 0.075 0.000 2.759 18 T HA -0.134 4.216 4.350 0.000 0.000 0.269 18 T C 2.315 177.080 174.700 0.109 0.000 1.042 18 T CA 1.168 63.302 62.100 0.058 0.000 1.140 18 T CB -0.751 68.102 68.868 -0.025 0.000 0.864 18 T HN 0.451 nan 8.240 nan 0.000 0.455 19 C N 0.911 120.268 119.300 0.095 0.000 2.429 19 C HA 0.029 4.489 4.460 0.000 0.000 0.277 19 C C 2.599 177.734 174.990 0.242 0.000 1.262 19 C CA 0.182 59.295 59.018 0.158 0.000 1.733 19 C CB -1.331 26.470 27.740 0.100 0.000 2.010 19 C HN 0.486 nan 8.230 nan 0.000 0.483 20 L N 0.821 122.091 121.223 0.079 0.000 1.994 20 L HA -0.072 4.268 4.340 0.000 0.000 0.208 20 L C 2.329 179.199 176.870 -0.001 0.000 1.071 20 L CA 1.835 56.653 54.840 -0.035 0.000 0.745 20 L CB -0.965 40.897 42.059 -0.329 0.000 0.892 20 L HN 0.296 nan 8.230 nan 0.000 0.431 21 L N -1.755 119.474 121.223 0.010 0.000 2.013 21 L HA -0.276 4.064 4.340 0.000 0.000 0.212 21 L C 2.447 179.333 176.870 0.028 0.000 1.073 21 L CA 2.025 56.861 54.840 -0.006 0.000 0.753 21 L CB -0.912 41.164 42.059 0.029 0.000 0.890 21 L HN 0.558 nan 8.230 nan 0.000 0.432 22 W N 0.890 122.162 121.300 -0.047 0.000 2.332 22 W HA -0.285 4.376 4.660 0.000 0.000 0.321 22 W C 2.586 179.076 176.519 -0.048 0.000 1.219 22 W CA 2.075 59.393 57.345 -0.045 0.000 1.277 22 W CB -0.362 29.083 29.460 -0.025 0.000 1.161 22 W HN 0.114 nan 8.180 nan 0.000 0.476 23 A N 0.351 123.193 122.820 0.036 0.000 1.940 23 A HA -0.212 4.109 4.320 0.000 0.000 0.219 23 A C 2.118 179.601 177.584 -0.169 0.000 1.176 23 A CA 1.857 53.824 52.037 -0.117 0.000 0.631 23 A CB -1.144 18.015 19.000 0.264 0.000 0.814 23 A HN 0.470 nan 8.150 nan 0.000 0.446 24 L N -0.866 120.274 121.223 -0.139 0.000 2.127 24 L HA -0.187 4.153 4.340 0.000 0.000 0.211 24 L C 2.274 179.013 176.870 -0.219 0.000 1.089 24 L CA 1.289 56.047 54.840 -0.136 0.000 0.757 24 L CB -0.217 41.767 42.059 -0.125 0.000 0.899 24 L HN 0.262 nan 8.230 nan 0.000 0.434 25 K N -0.635 119.563 120.400 -0.336 0.000 2.305 25 K HA -0.020 4.300 4.320 0.000 0.000 0.199 25 K C 1.807 178.088 176.600 -0.532 0.000 1.047 25 K CA 0.622 56.688 56.287 -0.367 0.000 0.976 25 K CB 0.124 32.423 32.500 -0.335 0.000 0.765 25 K HN 0.266 nan 8.250 nan 0.000 0.474 26 E N -0.243 119.446 120.200 -0.852 0.000 2.190 26 E HA 0.092 4.443 4.350 0.000 0.000 0.191 26 E C 0.227 176.080 176.600 -1.245 0.000 0.978 26 E CA 0.496 56.150 56.400 -1.243 0.000 0.839 26 E CB 0.194 28.659 29.700 -2.057 0.000 0.787 26 E HN 0.110 nan 8.360 nan 0.000 0.473 27 F N -0.024 119.711 119.950 -0.358 0.000 2.598 27 F HA 0.310 4.837 4.527 0.000 0.000 0.327 27 F C 1.625 177.333 175.800 -0.153 0.000 1.057 27 F CA -0.989 56.873 58.000 -0.230 0.000 0.957 27 F CB 1.077 39.957 39.000 -0.201 0.000 1.278 27 F HN -0.342 nan 8.300 nan 0.000 0.484 28 E N 0.059 120.323 120.200 0.106 0.000 2.016 28 E HA -0.054 4.296 4.350 0.000 0.000 0.190 28 E C 0.067 176.689 176.600 0.036 0.000 0.985 28 E CA 1.122 57.545 56.400 0.038 0.000 0.802 28 E CB 0.101 29.823 29.700 0.038 0.000 0.762 28 E HN 0.458 nan 8.360 nan 0.000 0.448 29 E N 0.754 120.987 120.200 0.055 0.000 2.179 29 E HA 0.376 4.726 4.350 0.000 0.000 0.275 29 E C -1.030 175.580 176.600 0.017 0.000 0.945 29 E CA -0.542 55.874 56.400 0.026 0.000 0.792 29 E CB 2.182 31.893 29.700 0.019 0.000 1.125 29 E HN -0.187 nan 8.360 nan 0.000 0.397 30 V N 3.780 123.696 119.914 0.003 0.000 2.567 30 V HA 0.273 4.394 4.120 0.000 0.000 0.298 30 V C -0.383 175.707 176.094 -0.006 0.000 1.047 30 V CA -0.755 61.538 62.300 -0.012 0.000 0.880 30 V CB 1.855 33.674 31.823 -0.007 0.000 1.009 30 V HN 0.542 nan 8.190 nan 0.000 0.429 31 E N 2.091 122.291 120.200 0.000 0.000 2.263 31 E HA 0.735 5.086 4.350 0.000 0.000 0.264 31 E C -0.573 176.047 176.600 0.033 0.000 0.923 31 E CA -0.769 55.660 56.400 0.049 0.000 0.802 31 E CB 2.799 32.564 29.700 0.108 0.000 1.228 31 E HN 0.751 nan 8.360 nan 0.000 0.417 32 T N -2.199 112.413 114.554 0.097 0.000 2.942 32 T HA 0.679 5.030 4.350 0.000 0.000 0.289 32 T C -0.330 174.430 174.700 0.101 0.000 1.044 32 T CA -0.753 61.409 62.100 0.102 0.000 1.023 32 T CB 1.278 70.247 68.868 0.167 0.000 1.123 32 T HN 0.179 nan 8.240 nan 0.000 0.512 33 V N 0.922 120.849 119.914 0.022 0.000 2.686 33 V HA 0.645 4.766 4.120 0.000 0.000 0.306 33 V C -0.373 175.570 176.094 -0.252 0.000 1.065 33 V CA -0.799 61.391 62.300 -0.183 0.000 0.894 33 V CB 1.950 33.538 31.823 -0.393 0.000 1.004 33 V HN 1.161 nan 8.190 nan 0.000 0.424 34 T N 4.616 118.977 114.554 -0.322 0.000 2.841 34 T HA 0.695 5.045 4.350 0.000 0.000 0.285 34 T C -0.880 173.574 174.700 -0.409 0.000 0.991 34 T CA -0.188 61.743 62.100 -0.282 0.000 0.966 34 T CB 0.960 69.745 68.868 -0.137 0.000 0.962 34 T HN 0.304 nan 8.240 nan 0.000 0.438 35 F N 3.381 123.223 119.950 -0.181 0.000 2.420 35 F HA 0.548 5.076 4.527 0.000 0.000 0.342 35 F C 0.824 176.446 175.800 -0.296 0.000 1.113 35 F CA -0.692 57.074 58.000 -0.391 0.000 1.059 35 F CB 0.982 39.512 39.000 -0.784 0.000 1.128 35 F HN 0.694 nan 8.300 nan 0.000 0.475 36 H N -0.614 118.352 119.070 -0.174 0.000 2.928 36 H HA 0.479 5.036 4.556 0.001 0.000 0.371 36 H C -1.926 173.258 175.328 -0.240 0.000 1.186 36 H CA -1.205 54.732 56.048 -0.186 0.000 1.134 36 H CB 0.799 30.509 29.762 -0.087 0.000 1.824 36 H HN 0.477 nan 8.280 nan 0.000 0.554 37 Y N 1.592 121.956 120.300 0.107 0.000 2.827 37 Y HA 0.192 4.743 4.550 0.000 0.000 0.373 37 Y C 0.403 176.387 175.900 0.141 0.000 1.198 37 Y CA -0.580 57.552 58.100 0.054 0.000 1.589 37 Y CB -0.547 37.942 38.460 0.048 0.000 1.682 37 Y HN 0.952 nan 8.280 nan 0.000 0.506 38 N N 1.963 120.896 118.700 0.389 0.000 2.725 38 N HA -0.220 4.520 4.740 0.000 0.000 0.256 38 N C -0.853 174.847 175.510 0.317 0.000 1.087 38 N CA 0.653 53.938 53.050 0.392 0.000 0.690 38 N CB -0.938 37.689 38.487 0.232 0.000 0.891 38 N HN 0.687 nan 8.380 nan 0.000 0.553 39 Q N 0.336 120.287 119.800 0.252 0.000 3.214 39 Q HA 0.160 4.500 4.340 0.000 0.000 0.277 39 Q C 0.475 176.322 176.000 -0.255 0.000 0.737 39 Q CA -0.663 55.112 55.803 -0.046 0.000 0.971 39 Q CB 0.388 29.031 28.738 -0.159 0.000 1.528 39 Q HN 0.294 nan 8.270 nan 0.000 0.375 40 R N 0.167 120.534 120.500 -0.221 0.000 2.211 40 R HA -0.172 4.169 4.340 0.000 0.000 0.240 40 R C 1.558 177.808 176.300 -0.083 0.000 1.144 40 R CA 1.475 57.424 56.100 -0.251 0.000 0.992 40 R CB -0.431 29.785 30.300 -0.141 0.000 0.869 40 R HN 0.599 nan 8.270 nan 0.000 0.462 41 H N -0.853 118.159 119.070 -0.097 0.000 2.551 41 H HA 0.164 4.720 4.556 0.000 0.000 0.266 41 H C 0.469 175.774 175.328 -0.039 0.000 0.964 41 H CA 0.144 56.159 56.048 -0.055 0.000 1.180 41 H CB -0.366 29.376 29.762 -0.032 0.000 1.408 41 H HN -0.063 nan 8.280 nan 0.000 0.563 42 S N 1.801 117.228 115.700 -0.456 0.000 2.554 42 S HA -0.110 4.360 4.470 0.000 0.000 0.290 42 S C 1.793 176.314 174.600 -0.130 0.000 1.309 42 S CA 0.097 58.123 58.200 -0.290 0.000 1.047 42 S CB 0.777 63.844 63.200 -0.221 0.000 0.828 42 S HN 0.667 nan 8.310 nan 0.000 0.509 43 Q N 3.198 122.949 119.800 -0.082 0.000 2.167 43 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 43 Q C 1.754 177.715 176.000 -0.064 0.000 0.970 43 Q CA 1.767 57.539 55.803 -0.052 0.000 0.855 43 Q CB -0.615 28.105 28.738 -0.030 0.000 0.911 43 Q HN 0.955 nan 8.270 nan 0.000 0.438 44 E N 0.780 120.938 120.200 -0.069 0.000 2.051 44 E HA -0.147 4.204 4.350 0.000 0.000 0.192 44 E C 2.061 178.593 176.600 -0.114 0.000 0.991 44 E CA 1.466 57.816 56.400 -0.083 0.000 0.799 44 E CB 0.078 29.743 29.700 -0.058 0.000 0.748 44 E HN 0.239 nan 8.360 nan 0.000 0.449 45 V N 0.626 120.476 119.914 -0.107 0.000 2.626 45 V HA -0.179 3.942 4.120 0.000 0.000 0.252 45 V C 1.964 177.996 176.094 -0.103 0.000 1.067 45 V CA 2.250 64.480 62.300 -0.117 0.000 1.081 45 V CB -0.151 31.594 31.823 -0.130 0.000 0.686 45 V HN 0.190 nan 8.190 nan 0.000 0.468 46 E N -0.104 120.046 120.200 -0.083 0.000 2.021 46 E HA -0.105 4.245 4.350 0.000 0.000 0.189 46 E C 2.121 178.695 176.600 -0.044 0.000 0.980 46 E CA 1.688 58.056 56.400 -0.053 0.000 0.803 46 E CB -0.657 29.021 29.700 -0.037 0.000 0.766 46 E HN 0.375 nan 8.360 nan 0.000 0.449 47 V N 0.737 120.618 119.914 -0.054 0.000 2.278 47 V HA -0.355 3.766 4.120 0.000 0.000 0.251 47 V C 2.113 178.184 176.094 -0.038 0.000 1.062 47 V CA 2.685 64.957 62.300 -0.046 0.000 1.038 47 V CB -0.828 30.957 31.823 -0.064 0.000 0.646 47 V HN 0.406 nan 8.190 nan 0.000 0.447 48 A N -0.672 122.074 122.820 -0.123 0.000 1.892 48 A HA -0.301 4.019 4.320 0.000 0.000 0.218 48 A C 2.284 179.897 177.584 0.050 0.000 1.188 48 A CA 2.368 54.278 52.037 -0.212 0.000 0.631 48 A CB -0.677 18.035 19.000 -0.481 0.000 0.822 48 A HN 0.641 nan 8.150 nan 0.000 0.447 49 K N -0.515 119.895 120.400 0.016 0.000 2.147 49 K HA -0.110 4.210 4.320 0.000 0.000 0.205 49 K C 2.493 179.146 176.600 0.088 0.000 1.049 49 K CA 1.280 57.603 56.287 0.061 0.000 0.936 49 K CB -0.181 32.325 32.500 0.011 0.000 0.722 49 K HN 0.525 nan 8.250 nan 0.000 0.446 50 S N 1.631 117.373 115.700 0.070 0.000 2.335 50 S HA -0.148 4.322 4.470 0.000 0.000 0.216 50 S C 1.992 176.675 174.600 0.138 0.000 1.032 50 S CA 1.031 59.278 58.200 0.078 0.000 1.000 50 S CB -0.251 62.977 63.200 0.047 0.000 0.928 50 S HN 0.315 nan 8.310 nan 0.000 0.434 51 I N 1.315 121.993 120.570 0.180 0.000 2.315 51 I HA -0.193 3.977 4.170 0.000 0.000 0.251 51 I C 2.371 178.686 176.117 0.330 0.000 1.125 51 I CA 1.379 62.858 61.300 0.298 0.000 1.392 51 I CB -0.440 37.761 38.000 0.335 0.000 1.065 51 I HN 0.463 nan 8.210 nan 0.000 0.424 52 A N 0.060 123.069 122.820 0.315 0.000 1.855 52 A HA -0.194 4.127 4.320 0.000 0.000 0.215 52 A C 2.218 179.870 177.584 0.114 0.000 1.191 52 A CA 1.489 53.651 52.037 0.209 0.000 0.613 52 A CB -0.669 18.479 19.000 0.247 0.000 0.829 52 A HN 0.415 nan 8.150 nan 0.000 0.442 53 E N 0.487 120.751 120.200 0.107 0.000 2.035 53 E HA -0.233 4.117 4.350 0.000 0.000 0.204 53 E C 1.878 178.518 176.600 0.066 0.000 1.025 53 E CA 1.454 57.894 56.400 0.068 0.000 0.835 53 E CB -0.407 29.330 29.700 0.062 0.000 0.764 53 E HN 0.479 nan 8.360 nan 0.000 0.457 54 K N 0.226 120.692 120.400 0.111 0.000 2.259 54 K HA -0.201 4.120 4.320 0.000 0.000 0.206 54 K C 1.515 178.137 176.600 0.036 0.000 1.044 54 K CA 1.168 57.529 56.287 0.124 0.000 0.931 54 K CB -0.392 32.280 32.500 0.287 0.000 0.726 54 K HN 0.199 nan 8.250 nan 0.000 0.467 55 L N -3.509 117.718 121.223 0.008 0.000 3.059 55 L HA 0.472 4.812 4.340 0.000 0.000 0.298 55 L C 0.511 177.347 176.870 -0.056 0.000 1.304 55 L CA -0.188 54.608 54.840 -0.075 0.000 0.855 55 L CB 0.830 42.786 42.059 -0.172 0.000 1.266 55 L HN 0.177 nan 8.230 nan 0.000 0.572 56 G N 0.656 109.440 108.800 -0.027 0.000 2.574 56 G HA2 -0.048 3.912 3.960 0.000 0.000 0.286 56 G HA3 -0.048 3.912 3.960 0.000 0.000 0.286 56 G C 0.254 175.143 174.900 -0.018 0.000 1.212 56 G CA 1.367 46.453 45.100 -0.023 0.000 0.979 56 G HN 2.078 nan 8.290 nan 0.000 0.557 57 V N -3.786 116.116 119.914 -0.021 0.000 3.666 57 V HA -0.114 4.006 4.120 0.000 0.000 0.517 57 V C 0.298 176.398 176.094 0.010 0.000 0.682 57 V CA 1.731 64.025 62.300 -0.011 0.000 2.067 57 V CB -1.569 30.231 31.823 -0.038 0.000 2.480 57 V HN 1.451 nan 8.190 nan 0.000 0.513 58 K N 3.583 123.994 120.400 0.019 0.000 2.258 58 K HA 0.505 4.825 4.320 0.000 0.000 0.264 58 K C 0.158 176.788 176.600 0.050 0.000 1.007 58 K CA 0.220 56.503 56.287 -0.007 0.000 0.941 58 K CB 0.669 33.140 32.500 -0.048 0.000 0.966 58 K HN 0.980 nan 8.250 nan 0.000 0.480 59 N N 0.803 119.502 118.700 -0.002 0.000 2.272 59 N HA 0.194 4.935 4.740 0.000 0.000 0.305 59 N C -1.605 173.901 175.510 -0.008 0.000 1.103 59 N CA -0.603 52.504 53.050 0.094 0.000 0.791 59 N CB 1.156 39.701 38.487 0.097 0.000 1.356 59 N HN 0.486 nan 8.380 nan 0.000 0.486 60 H N 2.431 121.479 119.070 -0.036 0.000 2.589 60 H HA 0.372 4.928 4.556 0.001 0.000 0.351 60 H C -0.684 174.585 175.328 -0.098 0.000 1.074 60 H CA -0.761 55.250 56.048 -0.061 0.000 1.203 60 H CB 1.757 31.472 29.762 -0.078 0.000 1.558 60 H HN 0.281 nan 8.280 nan 0.000 0.522 61 L N 3.297 124.550 121.223 0.050 0.000 2.343 61 L HA 0.318 4.658 4.340 0.000 0.000 0.275 61 L C -0.931 175.960 176.870 0.035 0.000 1.056 61 L CA -0.927 53.942 54.840 0.048 0.000 0.804 61 L CB 1.188 43.309 42.059 0.102 0.000 1.203 61 L HN 0.277 nan 8.230 nan 0.000 0.440 62 L N 2.753 123.940 121.223 -0.059 0.000 2.438 62 L HA 0.392 4.732 4.340 0.000 0.000 0.270 62 L C -0.577 176.065 176.870 -0.379 0.000 0.972 62 L CA -0.298 54.478 54.840 -0.106 0.000 0.831 62 L CB 1.856 43.858 42.059 -0.095 0.000 1.273 62 L HN 0.395 nan 8.230 nan 0.000 0.405 63 D N 4.220 124.403 120.400 -0.362 0.000 2.277 63 D HA 0.276 4.916 4.640 0.000 0.000 0.249 63 D C -0.163 175.991 176.300 -0.244 0.000 1.134 63 D CA -0.172 53.480 54.000 -0.579 0.000 0.863 63 D CB 1.163 41.858 40.800 -0.176 0.000 1.143 63 D HN 0.310 nan 8.370 nan 0.000 0.458 64 M N 2.745 122.172 119.600 -0.290 0.000 2.778 64 M HA 0.028 4.508 4.480 0.000 0.000 0.359 64 M C 1.318 177.728 176.300 0.183 0.000 1.216 64 M CA -0.190 55.017 55.300 -0.156 0.000 0.935 64 M CB -0.239 32.106 32.600 -0.425 0.000 1.330 64 M HN 0.243 nan 8.290 nan 0.000 0.516 65 S N 0.209 116.015 115.700 0.176 0.000 2.461 65 S HA -0.054 4.416 4.470 0.000 0.000 0.228 65 S C 1.764 176.426 174.600 0.104 0.000 1.005 65 S CA 0.314 58.645 58.200 0.219 0.000 0.942 65 S CB -0.731 62.566 63.200 0.161 0.000 0.776 65 S HN 0.727 nan 8.310 nan 0.000 0.514 66 L N -0.547 120.723 121.223 0.078 0.000 2.191 66 L HA 0.084 4.424 4.340 0.000 0.000 0.212 66 L C 2.255 179.143 176.870 0.030 0.000 1.103 66 L CA 1.049 55.921 54.840 0.053 0.000 0.769 66 L CB -0.675 41.424 42.059 0.068 0.000 0.908 66 L HN 0.233 nan 8.230 nan 0.000 0.438 67 L N 1.509 122.752 121.223 0.034 0.000 2.191 67 L HA -0.118 4.222 4.340 0.000 0.000 0.212 67 L C 2.070 178.913 176.870 -0.044 0.000 1.103 67 L CA 1.501 56.339 54.840 -0.003 0.000 0.769 67 L CB -1.045 41.036 42.059 0.037 0.000 0.908 67 L HN 0.399 nan 8.230 nan 0.000 0.438 68 N N -0.596 118.074 118.700 -0.049 0.000 2.571 68 N HA -0.118 4.622 4.740 0.000 0.000 0.189 68 N C 1.510 176.982 175.510 -0.064 0.000 1.154 68 N CA 0.408 53.399 53.050 -0.099 0.000 0.907 68 N CB 0.042 38.455 38.487 -0.125 0.000 0.977 68 N HN 0.609 nan 8.380 nan 0.000 0.449 69 Q N 0.174 119.952 119.800 -0.037 0.000 2.167 69 Q HA 0.053 4.393 4.340 0.000 0.000 0.202 69 Q C 1.617 177.595 176.000 -0.037 0.000 0.970 69 Q CA 0.752 56.539 55.803 -0.026 0.000 0.855 69 Q CB 0.045 28.777 28.738 -0.009 0.000 0.911 69 Q HN 0.371 nan 8.270 nan 0.000 0.438 70 L N 0.427 121.618 121.223 -0.052 0.000 2.610 70 L HA 0.085 4.425 4.340 0.000 0.000 0.232 70 L C 0.813 177.635 176.870 -0.080 0.000 1.149 70 L CA -0.585 54.217 54.840 -0.064 0.000 0.872 70 L CB -0.327 41.684 42.059 -0.079 0.000 0.992 70 L HN 0.022 nan 8.230 nan 0.000 0.447 71 A N 0.405 123.174 122.820 -0.084 0.000 2.462 71 A HA 0.243 4.563 4.320 0.000 0.000 0.243 71 A C -1.407 176.149 177.584 -0.047 0.000 1.076 71 A CA -1.034 50.954 52.037 -0.083 0.000 0.773 71 A CB 0.119 19.064 19.000 -0.092 0.000 1.010 71 A HN -0.029 nan 8.150 nan 0.000 0.493 72 P HA -0.210 nan 4.420 nan 0.000 0.215 72 P C 1.036 178.327 177.300 -0.014 0.000 1.163 72 P CA 1.764 64.857 63.100 -0.011 0.000 0.894 72 P CB 0.032 31.736 31.700 0.007 0.000 0.791 73 N N -0.550 118.140 118.700 -0.017 0.000 2.104 73 N HA -0.141 4.599 4.740 0.000 0.000 0.190 73 N C 1.705 177.204 175.510 -0.018 0.000 1.024 73 N CA 1.667 54.707 53.050 -0.017 0.000 0.853 73 N CB -0.954 37.522 38.487 -0.019 0.000 1.008 73 N HN 0.110 nan 8.380 nan 0.000 0.424 74 A N 1.002 123.808 122.820 -0.024 0.000 2.067 74 A HA 0.022 4.342 4.320 0.000 0.000 0.219 74 A C 1.906 179.480 177.584 -0.016 0.000 1.158 74 A CA 0.582 52.606 52.037 -0.021 0.000 0.661 74 A CB -0.482 18.501 19.000 -0.028 0.000 0.801 74 A HN 0.217 nan 8.150 nan 0.000 0.452 75 L N 1.015 122.228 121.223 -0.016 0.000 2.718 75 L HA 0.130 4.470 4.340 0.000 0.000 0.242 75 L C 0.270 177.135 176.870 -0.009 0.000 1.203 75 L CA 0.308 55.140 54.840 -0.012 0.000 1.011 75 L CB -0.799 41.252 42.059 -0.013 0.000 1.250 75 L HN 0.557 nan 8.230 nan 0.000 0.437 92 T N 1.331 115.901 114.554 0.028 0.000 3.040 92 T HA 0.328 4.679 4.350 0.000 0.000 0.266 92 T C 0.202 174.906 174.700 0.008 0.000 1.005 92 T CA -0.168 61.928 62.100 -0.008 0.000 0.906 92 T CB -0.322 68.523 68.868 -0.038 0.000 1.082 92 T HN 0.475 nan 8.240 nan 0.000 0.531 93 F N 2.956 122.865 119.950 -0.069 0.000 2.495 93 F HA 0.530 5.057 4.527 0.000 0.000 0.365 93 F C -0.610 175.152 175.800 -0.064 0.000 1.090 93 F CA -0.873 57.090 58.000 -0.061 0.000 1.235 93 F CB 0.762 39.731 39.000 -0.051 0.000 1.119 93 F HN -0.077 nan 8.300 nan 0.000 0.562 94 V N 8.520 127.823 119.914 -1.017 0.000 2.444 94 V HA 0.357 4.477 4.120 0.000 0.000 0.294 94 V C -2.039 173.322 176.094 -1.221 0.000 1.022 94 V CA -1.683 60.127 62.300 -0.817 0.000 0.850 94 V CB 1.520 33.086 31.823 -0.428 0.000 0.992 94 V HN 0.688 nan 8.190 nan 0.000 0.426 95 P HA 0.186 nan 4.420 nan 0.000 0.274 95 P C 0.769 177.896 177.300 -0.288 0.000 1.231 95 P CA 0.676 63.496 63.100 -0.465 0.000 0.790 95 P CB 1.059 32.717 31.700 -0.071 0.000 0.951 96 G N 3.083 111.764 108.800 -0.199 0.000 2.321 96 G HA2 -0.331 3.629 3.960 0.000 0.000 0.287 96 G HA3 -0.331 3.629 3.960 0.000 0.000 0.287 96 G C 1.019 175.771 174.900 -0.247 0.000 1.018 96 G CA 0.728 45.684 45.100 -0.240 0.000 0.855 96 G HN 0.791 nan 8.290 nan 0.000 0.507 97 R N -0.773 119.547 120.500 -0.300 0.000 2.285 97 R HA 0.024 4.364 4.340 0.000 0.000 0.213 97 R C 1.732 177.785 176.300 -0.413 0.000 1.068 97 R CA 1.052 56.958 56.100 -0.323 0.000 1.004 97 R CB -0.198 29.882 30.300 -0.367 0.000 0.873 97 R HN 0.295 nan 8.270 nan 0.000 0.467 98 N N 0.965 119.446 118.700 -0.366 0.000 2.446 98 N HA 0.001 4.741 4.740 0.000 0.000 0.179 98 N C 1.433 176.951 175.510 0.014 0.000 1.054 98 N CA 0.333 53.217 53.050 -0.278 0.000 0.905 98 N CB 0.156 38.507 38.487 -0.226 0.000 0.973 98 N HN 0.322 nan 8.380 nan 0.000 0.448 99 L N 0.237 121.467 121.223 0.011 0.000 2.005 99 L HA -0.117 4.224 4.340 0.000 0.000 0.207 99 L C 1.961 178.912 176.870 0.135 0.000 1.072 99 L CA 0.941 55.916 54.840 0.226 0.000 0.744 99 L CB -0.222 41.910 42.059 0.122 0.000 0.895 99 L HN -0.075 nan 8.230 nan 0.000 0.433 100 V N -0.259 119.669 119.914 0.024 0.000 2.295 100 V HA -0.319 3.801 4.120 0.000 0.000 0.246 100 V C 2.320 178.349 176.094 -0.109 0.000 1.049 100 V CA 1.848 64.109 62.300 -0.064 0.000 1.024 100 V CB -0.796 30.898 31.823 -0.216 0.000 0.648 100 V HN 0.249 nan 8.190 nan 0.000 0.447 101 F N 0.165 119.850 119.950 -0.442 0.000 2.046 101 F HA -0.163 4.365 4.527 0.000 0.000 0.297 101 F C 2.200 177.929 175.800 -0.118 0.000 1.123 101 F CA 1.415 59.067 58.000 -0.579 0.000 1.199 101 F CB -1.060 37.594 39.000 -0.577 0.000 0.972 101 F HN 0.034 nan 8.300 nan 0.000 0.474 102 L N -1.220 120.118 121.223 0.192 0.000 2.083 102 L HA -0.221 4.119 4.340 0.000 0.000 0.209 102 L C 2.459 179.410 176.870 0.135 0.000 1.083 102 L CA 1.155 56.090 54.840 0.157 0.000 0.752 102 L CB -0.853 41.279 42.059 0.122 0.000 0.899 102 L HN 0.064 nan 8.230 nan 0.000 0.433 103 S N -0.315 115.486 115.700 0.168 0.000 2.353 103 S HA -0.156 4.314 4.470 0.000 0.000 0.222 103 S C 1.846 176.601 174.600 0.258 0.000 1.035 103 S CA 1.485 59.801 58.200 0.193 0.000 1.025 103 S CB -0.399 62.952 63.200 0.250 0.000 0.902 103 S HN 0.281 nan 8.310 nan 0.000 0.440 104 F N 1.616 121.571 119.950 0.008 0.000 2.075 104 F HA -0.159 4.369 4.527 0.000 0.000 0.297 104 F C 2.754 178.578 175.800 0.039 0.000 1.113 104 F CA 0.607 58.623 58.000 0.027 0.000 1.218 104 F CB -0.506 38.534 39.000 0.065 0.000 0.984 104 F HN 0.205 nan 8.300 nan 0.000 0.472 105 A N -0.446 122.570 122.820 0.325 0.000 1.997 105 A HA -0.239 4.081 4.320 0.000 0.000 0.221 105 A C 2.199 179.757 177.584 -0.043 0.000 1.172 105 A CA 2.325 54.454 52.037 0.155 0.000 0.645 105 A CB -0.953 18.167 19.000 0.200 0.000 0.813 105 A HN 0.372 nan 8.150 nan 0.000 0.454 106 S N -0.550 115.094 115.700 -0.093 0.000 2.446 106 S HA 0.036 4.506 4.470 0.000 0.000 0.225 106 S C 1.696 176.120 174.600 -0.294 0.000 1.016 106 S CA 0.768 58.760 58.200 -0.346 0.000 0.943 106 S CB -0.183 62.820 63.200 -0.328 0.000 0.786 106 S HN 0.488 nan 8.310 nan 0.000 0.508 107 I N 1.629 122.121 120.570 -0.131 0.000 2.252 107 I HA -0.063 4.107 4.170 0.000 0.000 0.245 107 I C 2.170 178.252 176.117 -0.058 0.000 1.102 107 I CA 1.020 62.252 61.300 -0.112 0.000 1.385 107 I CB -1.153 36.732 38.000 -0.191 0.000 1.064 107 I HN 0.297 nan 8.210 nan 0.000 0.414 108 L N 0.965 122.137 121.223 -0.086 0.000 1.994 108 L HA -0.199 4.141 4.340 0.000 0.000 0.208 108 L C 2.767 179.585 176.870 -0.086 0.000 1.071 108 L CA 1.738 56.521 54.840 -0.095 0.000 0.745 108 L CB -0.344 41.628 42.059 -0.145 0.000 0.892 108 L HN 0.193 nan 8.230 nan 0.000 0.431 109 A N -0.798 121.936 122.820 -0.144 0.000 1.927 109 A HA -0.349 3.972 4.320 0.000 0.000 0.220 109 A C 2.098 179.685 177.584 0.005 0.000 1.185 109 A CA 2.136 54.087 52.037 -0.144 0.000 0.639 109 A CB -1.168 17.645 19.000 -0.313 0.000 0.820 109 A HN 0.649 nan 8.150 nan 0.000 0.451 110 Y N 0.610 120.869 120.300 -0.068 0.000 2.049 110 Y HA -0.296 4.254 4.550 0.000 0.000 0.277 110 Y C 2.738 178.679 175.900 0.069 0.000 1.143 110 Y CA 2.461 60.658 58.100 0.162 0.000 1.115 110 Y CB -0.361 38.206 38.460 0.178 0.000 0.975 110 Y HN 0.380 nan 8.280 nan 0.000 0.487 111 Q N -0.177 119.815 119.800 0.319 0.000 2.030 111 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 111 Q C 2.315 178.350 176.000 0.058 0.000 0.986 111 Q CA 1.983 57.897 55.803 0.185 0.000 0.843 111 Q CB -0.960 27.848 28.738 0.117 0.000 0.904 111 Q HN 0.598 nan 8.270 nan 0.000 0.420 112 I N 0.417 121.001 120.570 0.023 0.000 3.241 112 I HA -0.041 4.129 4.170 0.000 0.000 0.280 112 I C 0.871 176.982 176.117 -0.011 0.000 1.320 112 I CA 1.275 62.578 61.300 0.004 0.000 1.413 112 I CB -0.475 37.498 38.000 -0.044 0.000 1.060 112 I HN 0.467 nan 8.210 nan 0.000 0.500 113 G N 0.320 109.104 108.800 -0.027 0.000 2.147 113 G HA2 -0.192 3.769 3.960 0.000 0.000 0.244 113 G HA3 -0.192 3.769 3.960 0.000 0.000 0.244 113 G C 0.448 175.333 174.900 -0.025 0.000 1.005 113 G CA 0.182 45.253 45.100 -0.048 0.000 0.713 113 G HN 0.859 nan 8.290 nan 0.000 0.515 114 A N -0.672 122.144 122.820 -0.007 0.000 2.293 114 A HA 0.845 5.165 4.320 0.000 0.000 0.302 114 A C 1.122 178.732 177.584 0.044 0.000 1.119 114 A CA 0.497 52.522 52.037 -0.020 0.000 0.823 114 A CB 0.809 19.773 19.000 -0.060 0.000 1.097 114 A HN 0.501 nan 8.150 nan 0.000 0.491 115 R N -0.130 120.319 120.500 -0.086 0.000 2.250 115 R HA 0.067 4.407 4.340 0.000 0.000 0.194 115 R C -0.418 175.718 176.300 -0.272 0.000 0.927 115 R CA 0.149 56.167 56.100 -0.137 0.000 1.052 115 R CB 0.072 30.131 30.300 -0.401 0.000 1.055 115 R HN 0.866 nan 8.270 nan 0.000 0.537 116 H N 0.587 119.661 119.070 0.007 0.000 2.458 116 H HA 0.312 4.868 4.556 0.000 0.000 0.330 116 H C -0.426 174.885 175.328 -0.029 0.000 1.111 116 H CA -0.337 55.704 56.048 -0.012 0.000 1.245 116 H CB 1.600 31.091 29.762 -0.452 0.000 1.456 116 H HN 0.069 nan 8.280 nan 0.000 0.488 117 I N 4.885 125.578 120.570 0.206 0.000 2.466 117 I HA 0.133 4.304 4.170 0.000 0.000 0.279 117 I C -0.489 175.750 176.117 0.204 0.000 1.033 117 I CA -0.674 60.692 61.300 0.111 0.000 1.123 117 I CB 0.842 38.857 38.000 0.025 0.000 1.237 117 I HN 0.213 nan 8.210 nan 0.000 0.460 118 I N 4.735 125.418 120.570 0.188 0.000 2.472 118 I HA 0.427 4.597 4.170 0.000 0.000 0.290 118 I C 0.563 176.773 176.117 0.156 0.000 1.016 118 I CA 0.097 61.535 61.300 0.230 0.000 1.348 118 I CB 1.634 39.812 38.000 0.296 0.000 1.417 118 I HN 0.474 nan 8.210 nan 0.000 0.521 119 T N 2.637 117.260 114.554 0.115 0.000 2.923 119 T HA 0.555 4.905 4.350 0.000 0.000 0.311 119 T C 0.657 175.374 174.700 0.029 0.000 1.183 119 T CA -0.394 61.761 62.100 0.092 0.000 1.020 119 T CB 1.337 70.260 68.868 0.091 0.000 1.165 119 T HN 0.717 nan 8.240 nan 0.000 0.482 120 G N 2.046 110.866 108.800 0.033 0.000 2.985 120 G HA2 0.313 4.273 3.960 0.000 0.000 0.209 120 G HA3 0.313 4.273 3.960 0.000 0.000 0.209 120 G C 0.810 175.674 174.900 -0.060 0.000 1.165 120 G CA 0.444 45.531 45.100 -0.021 0.000 0.776 120 G HN 1.209 nan 8.290 nan 0.000 0.541 121 V N -0.970 118.913 119.914 -0.051 0.000 3.083 121 V HA 0.380 4.500 4.120 0.000 0.000 0.303 121 V C 0.349 176.365 176.094 -0.130 0.000 1.151 121 V CA -0.932 61.322 62.300 -0.076 0.000 1.275 121 V CB 0.147 31.946 31.823 -0.040 0.000 0.950 121 V HN 0.913 nan 8.190 nan 0.000 0.506 122 C N 3.110 122.330 119.300 -0.133 0.000 3.101 122 C HA 0.516 4.976 4.460 0.000 0.000 0.401 122 C C -0.368 174.542 174.990 -0.133 0.000 1.075 122 C CA -0.307 58.596 59.018 -0.190 0.000 1.281 122 C CB -0.614 27.012 27.740 -0.190 0.000 1.667 122 C HN 1.425 nan 8.230 nan 0.000 0.517 129 Y N 3.096 123.376 120.300 -0.034 0.000 2.319 129 Y HA 0.361 4.911 4.550 0.000 0.000 0.328 129 Y C -0.857 175.008 175.900 -0.059 0.000 1.133 129 Y CA -1.647 56.427 58.100 -0.044 0.000 1.265 129 Y CB 1.230 39.664 38.460 -0.043 0.000 1.218 129 Y HN 0.173 nan 8.280 nan 0.000 0.508 130 P HA -0.179 nan 4.420 nan 0.000 0.218 130 P C 0.387 177.631 177.300 -0.093 0.000 1.148 130 P CA 1.669 64.764 63.100 -0.008 0.000 0.822 130 P CB 0.267 31.945 31.700 -0.036 0.000 0.784 131 D N -1.368 118.891 120.400 -0.235 0.000 2.352 131 D HA 0.009 4.649 4.640 0.000 0.000 0.236 131 D C 0.717 176.911 176.300 -0.176 0.000 1.148 131 D CA -0.272 53.332 54.000 -0.659 0.000 0.844 131 D CB -1.164 39.104 40.800 -0.888 0.000 0.933 131 D HN 0.130 nan 8.370 nan 0.000 0.507 132 C N -0.169 119.135 119.300 0.006 0.000 3.642 132 C HA 0.283 4.743 4.460 0.000 0.000 0.305 132 C C 0.868 175.891 174.990 0.055 0.000 1.492 132 C CA -0.582 58.458 59.018 0.037 0.000 1.809 132 C CB -0.070 27.657 27.740 -0.022 0.000 2.639 132 C HN 0.183 nan 8.230 nan 0.000 0.672 133 R N 1.565 122.127 120.500 0.102 0.000 2.539 133 R HA 0.136 4.476 4.340 0.000 0.000 0.275 133 R C 0.903 177.260 176.300 0.095 0.000 1.077 133 R CA 0.012 56.162 56.100 0.083 0.000 1.097 133 R CB 0.606 30.971 30.300 0.109 0.000 1.018 133 R HN 0.237 nan 8.270 nan 0.000 0.483 134 D N 2.050 122.457 120.400 0.012 0.000 2.158 134 D HA -0.221 4.419 4.640 0.000 0.000 0.197 134 D C 1.324 177.666 176.300 0.071 0.000 0.995 134 D CA 1.922 55.922 54.000 -0.000 0.000 0.846 134 D CB 0.383 41.203 40.800 0.033 0.000 0.941 134 D HN 0.698 nan 8.370 nan 0.000 0.456 135 E N -0.833 119.437 120.200 0.117 0.000 2.208 135 E HA -0.162 4.188 4.350 0.000 0.000 0.193 135 E C 1.997 178.643 176.600 0.077 0.000 0.988 135 E CA 0.454 56.912 56.400 0.098 0.000 0.828 135 E CB -0.651 29.116 29.700 0.112 0.000 0.763 135 E HN 0.460 nan 8.360 nan 0.000 0.478 136 F N 2.506 122.470 119.950 0.024 0.000 2.163 136 F HA -0.081 4.446 4.527 0.000 0.000 0.297 136 F C 1.974 177.781 175.800 0.011 0.000 1.094 136 F CA 0.917 58.928 58.000 0.017 0.000 1.290 136 F CB -0.190 38.816 39.000 0.011 0.000 1.017 136 F HN -0.185 nan 8.300 nan 0.000 0.483 137 V N 1.062 120.772 119.914 -0.342 0.000 2.490 137 V HA -0.265 3.856 4.120 0.000 0.000 0.250 137 V C 2.388 178.297 176.094 -0.308 0.000 1.061 137 V CA 2.009 64.064 62.300 -0.409 0.000 1.064 137 V CB -0.782 30.954 31.823 -0.144 0.000 0.670 137 V HN 0.296 nan 8.190 nan 0.000 0.461 138 K N 0.004 120.298 120.400 -0.177 0.000 2.031 138 K HA -0.123 4.198 4.320 0.000 0.000 0.205 138 K C 2.548 179.077 176.600 -0.119 0.000 1.049 138 K CA 1.532 57.759 56.287 -0.101 0.000 0.939 138 K CB -0.410 32.076 32.500 -0.024 0.000 0.717 138 K HN 0.406 nan 8.250 nan 0.000 0.438 139 S N 0.968 116.588 115.700 -0.134 0.000 2.370 139 S HA -0.216 4.255 4.470 0.000 0.000 0.226 139 S C 2.266 176.772 174.600 -0.157 0.000 1.033 139 S CA 1.445 59.586 58.200 -0.099 0.000 1.011 139 S CB -0.510 62.664 63.200 -0.044 0.000 0.852 139 S HN 0.472 nan 8.310 nan 0.000 0.457 140 C N 1.612 120.700 119.300 -0.354 0.000 2.413 140 C HA -0.079 4.381 4.460 0.000 0.000 0.276 140 C C 2.599 177.495 174.990 -0.156 0.000 1.236 140 C CA 1.545 60.359 59.018 -0.341 0.000 1.735 140 C CB -2.216 25.105 27.740 -0.698 0.000 2.031 140 C HN 0.848 nan 8.230 nan 0.000 0.474 141 N N -0.572 118.043 118.700 -0.142 0.000 2.069 141 N HA -0.149 4.592 4.740 0.000 0.000 0.191 141 N C 1.630 177.143 175.510 0.004 0.000 1.031 141 N CA 1.850 54.874 53.050 -0.043 0.000 0.852 141 N CB 0.026 38.487 38.487 -0.043 0.000 1.018 141 N HN 0.395 nan 8.380 nan 0.000 0.423 142 V N 0.457 120.360 119.914 -0.018 0.000 2.295 142 V HA -0.240 3.881 4.120 0.000 0.000 0.246 142 V C 2.250 178.356 176.094 0.021 0.000 1.049 142 V CA 2.041 64.344 62.300 0.005 0.000 1.024 142 V CB -0.972 30.849 31.823 -0.003 0.000 0.648 142 V HN 0.453 nan 8.190 nan 0.000 0.447 143 T N 0.945 115.505 114.554 0.009 0.000 2.652 143 T HA -0.211 4.139 4.350 0.000 0.000 0.267 143 T C 1.980 176.713 174.700 0.056 0.000 1.039 143 T CA 2.189 64.305 62.100 0.027 0.000 1.153 143 T CB -0.505 68.374 68.868 0.020 0.000 0.863 143 T HN 0.507 nan 8.240 nan 0.000 0.428 144 V N 1.624 121.580 119.914 0.070 0.000 2.282 144 V HA -0.246 3.875 4.120 0.000 0.000 0.249 144 V C 2.115 178.341 176.094 0.219 0.000 1.057 144 V CA 2.131 64.511 62.300 0.133 0.000 1.032 144 V CB -1.179 30.718 31.823 0.122 0.000 0.645 144 V HN 0.273 nan 8.190 nan 0.000 0.447 145 N N 0.911 119.729 118.700 0.196 0.000 2.094 145 N HA -0.107 4.633 4.740 0.000 0.000 0.191 145 N C 1.695 177.240 175.510 0.060 0.000 1.023 145 N CA 2.147 55.270 53.050 0.122 0.000 0.857 145 N CB -0.604 37.916 38.487 0.056 0.000 1.013 145 N HN 0.548 nan 8.380 nan 0.000 0.426 146 L N -0.350 120.904 121.223 0.052 0.000 2.179 146 L HA 0.044 4.384 4.340 0.000 0.000 0.208 146 L C 2.206 179.099 176.870 0.038 0.000 1.096 146 L CA 0.708 55.567 54.840 0.032 0.000 0.779 146 L CB -0.397 41.677 42.059 0.025 0.000 0.922 146 L HN 0.151 nan 8.230 nan 0.000 0.443 147 A N -0.358 122.495 122.820 0.056 0.000 2.019 147 A HA -0.134 4.187 4.320 0.000 0.000 0.219 147 A C 1.970 179.579 177.584 0.042 0.000 1.164 147 A CA 1.616 53.680 52.037 0.044 0.000 0.644 147 A CB -0.230 18.800 19.000 0.050 0.000 0.805 147 A HN 0.465 nan 8.150 nan 0.000 0.449 148 M N -2.081 117.574 119.600 0.092 0.000 2.414 148 M HA 0.201 4.681 4.480 0.000 0.000 0.357 148 M C -0.341 176.023 176.300 0.107 0.000 1.059 148 M CA -0.023 55.342 55.300 0.109 0.000 0.959 148 M CB 0.673 33.418 32.600 0.243 0.000 1.522 148 M HN 0.335 nan 8.290 nan 0.000 0.551 149 E N 1.877 122.097 120.200 0.033 0.000 2.269 149 E HA -0.178 4.172 4.350 0.000 0.000 0.223 149 E C -0.758 175.781 176.600 -0.101 0.000 1.244 149 E CA 0.705 57.095 56.400 -0.018 0.000 0.713 149 E CB -0.495 29.208 29.700 0.006 0.000 1.178 149 E HN 0.233 nan 8.360 nan 0.000 0.370 150 K N -0.391 119.859 120.400 -0.250 0.000 2.468 150 K HA 0.304 4.625 4.320 0.000 0.000 0.252 150 K C -2.620 173.608 176.600 -0.620 0.000 0.932 150 K CA -2.191 53.751 56.287 -0.575 0.000 0.794 150 K CB 1.748 33.568 32.500 -1.133 0.000 1.241 150 K HN -0.249 nan 8.250 nan 0.000 0.428 151 P HA 0.120 nan 4.420 nan 0.000 0.249 151 P C -0.557 176.620 177.300 -0.205 0.000 1.686 151 P CA -0.019 62.931 63.100 -0.249 0.000 0.873 151 P CB -0.605 31.000 31.700 -0.159 0.000 1.828 152 F N -0.146 119.778 119.950 -0.045 0.000 2.563 152 F HA 0.076 4.604 4.527 0.000 0.000 0.363 152 F C 1.071 176.840 175.800 -0.051 0.000 1.123 152 F CA -0.196 57.767 58.000 -0.062 0.000 1.307 152 F CB 0.548 39.534 39.000 -0.023 0.000 1.115 152 F HN -0.188 nan 8.300 nan 0.000 0.592 153 V N 5.220 125.239 119.914 0.175 0.000 2.443 153 V HA 0.322 4.442 4.120 0.000 0.000 0.293 153 V C -0.084 176.038 176.094 0.047 0.000 1.021 153 V CA -0.719 61.630 62.300 0.083 0.000 0.848 153 V CB 1.556 33.493 31.823 0.190 0.000 0.998 153 V HN 0.495 nan 8.190 nan 0.000 0.424 154 I N 4.927 125.467 120.570 -0.049 0.000 2.315 154 I HA 0.405 4.575 4.170 0.000 0.000 0.291 154 I C -0.138 175.901 176.117 -0.130 0.000 1.006 154 I CA -0.383 60.905 61.300 -0.019 0.000 1.265 154 I CB 0.692 38.675 38.000 -0.028 0.000 1.387 154 I HN 0.561 nan 8.210 nan 0.000 0.475 155 H N 4.619 123.758 119.070 0.115 0.000 2.504 155 H HA 0.276 4.833 4.556 0.001 0.000 0.322 155 H C -0.120 175.184 175.328 -0.041 0.000 1.055 155 H CA -0.380 55.720 56.048 0.087 0.000 1.231 155 H CB 1.759 31.660 29.762 0.232 0.000 1.417 155 H HN 0.527 nan 8.280 nan 0.000 0.472 156 T N 0.529 115.063 114.554 -0.033 0.000 3.390 156 T HA 0.139 4.489 4.350 0.000 0.000 0.351 156 T C -1.781 172.769 174.700 -0.250 0.000 1.759 156 T CA -1.699 60.319 62.100 -0.137 0.000 1.561 156 T CB 0.839 69.610 68.868 -0.161 0.000 1.011 156 T HN 0.348 nan 8.240 nan 0.000 0.689 157 P HA -0.046 nan 4.420 nan 0.000 0.224 157 P C 0.864 177.941 177.300 -0.371 0.000 1.142 157 P CA 0.663 63.420 63.100 -0.572 0.000 0.778 157 P CB 0.180 31.125 31.700 -1.259 0.000 0.764 158 L N -2.628 118.421 121.223 -0.289 0.000 2.766 158 L HA 0.248 4.588 4.340 0.000 0.000 0.242 158 L C 2.359 179.082 176.870 -0.246 0.000 1.136 158 L CA -0.238 54.474 54.840 -0.214 0.000 0.933 158 L CB -0.431 41.526 42.059 -0.171 0.000 1.241 158 L HN -0.138 nan 8.230 nan 0.000 0.522 159 M N 0.651 120.016 119.600 -0.392 0.000 2.108 159 M HA -0.222 4.259 4.480 0.000 0.000 0.257 159 M C 0.954 176.785 176.300 -0.782 0.000 1.071 159 M CA 2.456 57.329 55.300 -0.712 0.000 1.093 159 M CB -0.294 31.662 32.600 -1.074 0.000 1.345 159 M HN 0.289 nan 8.290 nan 0.000 0.403 160 W N -0.121 121.164 121.300 -0.026 0.000 2.966 160 W HA 0.439 5.099 4.660 0.001 0.000 0.406 160 W C -0.802 175.712 176.519 -0.009 0.000 1.027 160 W CA -0.834 56.504 57.345 -0.010 0.000 1.930 160 W CB 0.038 29.494 29.460 -0.007 0.000 1.144 160 W HN -0.057 nan 8.180 nan 0.000 0.626 161 L N 1.971 123.250 121.223 0.094 0.000 2.334 161 L HA 0.424 4.764 4.340 0.000 0.000 0.273 161 L C 0.195 177.092 176.870 0.045 0.000 1.013 161 L CA -1.094 53.786 54.840 0.067 0.000 0.816 161 L CB 1.227 43.293 42.059 0.011 0.000 1.278 161 L HN -0.032 nan 8.230 nan 0.000 0.431 162 N N 0.554 119.293 118.700 0.065 0.000 2.491 162 N HA 0.214 4.954 4.740 0.000 0.000 0.279 162 N C 0.443 175.990 175.510 0.061 0.000 1.236 162 N CA -0.819 52.270 53.050 0.066 0.000 0.982 162 N CB 0.785 39.325 38.487 0.089 0.000 1.194 162 N HN 0.345 nan 8.380 nan 0.000 0.582 163 K N -0.108 120.341 120.400 0.082 0.000 2.015 163 K HA -0.135 4.185 4.320 0.000 0.000 0.216 163 K C 1.834 178.564 176.600 0.217 0.000 1.052 163 K CA 2.251 58.601 56.287 0.106 0.000 0.937 163 K CB -1.055 31.546 32.500 0.168 0.000 0.719 163 K HN 0.674 nan 8.250 nan 0.000 0.446 164 A N 0.549 123.537 122.820 0.280 0.000 1.978 164 A HA -0.209 4.112 4.320 0.000 0.000 0.220 164 A C 1.874 179.575 177.584 0.194 0.000 1.170 164 A CA 1.995 54.235 52.037 0.338 0.000 0.636 164 A CB -0.518 18.637 19.000 0.258 0.000 0.810 164 A HN 0.540 nan 8.150 nan 0.000 0.448 165 E N -1.077 119.193 120.200 0.118 0.000 2.216 165 E HA -0.072 4.278 4.350 0.000 0.000 0.192 165 E C 1.863 178.454 176.600 -0.015 0.000 0.988 165 E CA 1.213 57.645 56.400 0.053 0.000 0.834 165 E CB -0.177 29.562 29.700 0.065 0.000 0.772 165 E HN 0.595 nan 8.360 nan 0.000 0.479 166 T N 0.198 114.735 114.554 -0.029 0.000 2.777 166 T HA -0.142 4.208 4.350 0.000 0.000 0.266 166 T C 1.264 175.869 174.700 -0.157 0.000 1.040 166 T CA 0.945 62.974 62.100 -0.118 0.000 1.141 166 T CB -0.269 68.488 68.868 -0.184 0.000 0.868 166 T HN 0.312 nan 8.240 nan 0.000 0.444 167 W N 1.712 122.917 121.300 -0.158 0.000 2.353 167 W HA -0.060 4.601 4.660 0.000 0.000 0.319 167 W C 2.602 178.800 176.519 -0.534 0.000 1.207 167 W CA 0.950 58.146 57.345 -0.248 0.000 1.291 167 W CB -0.362 28.956 29.460 -0.237 0.000 1.159 167 W HN 0.094 nan 8.180 nan 0.000 0.478 168 K N 0.725 120.738 120.400 -0.645 0.000 2.107 168 K HA -0.279 4.042 4.320 0.000 0.000 0.211 168 K C 1.817 178.303 176.600 -0.190 0.000 1.049 168 K CA 2.044 57.908 56.287 -0.706 0.000 0.927 168 K CB -1.026 31.314 32.500 -0.268 0.000 0.714 168 K HN 0.124 nan 8.250 nan 0.000 0.452 169 L N 0.329 121.496 121.223 -0.092 0.000 1.976 169 L HA 0.021 4.361 4.340 0.000 0.000 0.209 169 L C 2.242 179.128 176.870 0.028 0.000 1.071 169 L CA 2.400 57.237 54.840 -0.004 0.000 0.746 169 L CB -1.427 40.629 42.059 -0.004 0.000 0.890 169 L HN 0.268 nan 8.230 nan 0.000 0.432 170 A N -0.605 122.225 122.820 0.017 0.000 1.915 170 A HA -0.365 3.956 4.320 0.000 0.000 0.220 170 A C 2.152 179.798 177.584 0.104 0.000 1.198 170 A CA 2.364 54.443 52.037 0.071 0.000 0.647 170 A CB -1.309 17.738 19.000 0.080 0.000 0.825 170 A HN 0.633 nan 8.150 nan 0.000 0.456 171 D N -0.683 119.775 120.400 0.098 0.000 2.144 171 D HA -0.119 4.521 4.640 0.000 0.000 0.199 171 D C 1.890 178.257 176.300 0.113 0.000 0.984 171 D CA 1.474 55.556 54.000 0.137 0.000 0.834 171 D CB -0.225 40.679 40.800 0.173 0.000 0.955 171 D HN 0.666 nan 8.370 nan 0.000 0.465 172 E N -0.659 119.593 120.200 0.086 0.000 2.274 172 E HA -0.046 4.305 4.350 0.000 0.000 0.194 172 E C 1.820 178.459 176.600 0.066 0.000 0.996 172 E CA 0.253 56.701 56.400 0.081 0.000 0.840 172 E CB 0.128 29.873 29.700 0.077 0.000 0.772 172 E HN 0.373 nan 8.360 nan 0.000 0.491 173 L N -0.510 120.755 121.223 0.069 0.000 2.567 173 L HA 0.147 4.487 4.340 0.000 0.000 0.225 173 L C 1.258 178.151 176.870 0.038 0.000 1.119 173 L CA 0.277 55.145 54.840 0.047 0.000 0.871 173 L CB 0.224 42.319 42.059 0.059 0.000 1.036 173 L HN 0.253 nan 8.230 nan 0.000 0.459 174 G N 0.250 109.089 108.800 0.065 0.000 2.147 174 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 174 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 174 G C 0.504 175.453 174.900 0.082 0.000 1.005 174 G CA 0.274 45.415 45.100 0.068 0.000 0.713 174 G HN 0.457 nan 8.290 nan 0.000 0.515 175 A N -0.882 122.006 122.820 0.114 0.000 2.589 175 A HA 0.668 4.989 4.320 0.000 0.000 0.283 175 A C 1.764 179.504 177.584 0.261 0.000 1.187 175 A CA 0.954 53.094 52.037 0.171 0.000 0.957 175 A CB 0.086 19.164 19.000 0.129 0.000 1.175 175 A HN 1.130 nan 8.150 nan 0.000 0.532 176 L N 0.402 121.773 121.223 0.246 0.000 1.978 176 L HA -0.239 4.101 4.340 0.000 0.000 0.218 176 L C 1.793 178.874 176.870 0.352 0.000 1.075 176 L CA 2.756 57.796 54.840 0.333 0.000 0.767 176 L CB -0.327 41.931 42.059 0.331 0.000 0.890 176 L HN 0.489 nan 8.230 nan 0.000 0.434 177 D N -1.273 119.293 120.400 0.277 0.000 2.144 177 D HA -0.225 4.415 4.640 0.000 0.000 0.200 177 D C 2.021 178.448 176.300 0.212 0.000 0.978 177 D CA 1.580 55.715 54.000 0.225 0.000 0.833 177 D CB -0.231 40.675 40.800 0.175 0.000 0.961 177 D HN 0.413 nan 8.370 nan 0.000 0.470 178 F N 2.340 122.354 119.950 0.107 0.000 2.046 178 F HA -0.264 4.263 4.527 0.000 0.000 0.297 178 F C 2.330 178.184 175.800 0.091 0.000 1.123 178 F CA 1.252 59.301 58.000 0.082 0.000 1.199 178 F CB -0.597 38.441 39.000 0.063 0.000 0.972 178 F HN -0.260 nan 8.300 nan 0.000 0.474 179 V N 0.945 120.969 119.914 0.183 0.000 2.252 179 V HA -0.397 3.723 4.120 0.000 0.000 0.249 179 V C 2.513 178.618 176.094 0.020 0.000 1.056 179 V CA 2.520 64.849 62.300 0.048 0.000 1.022 179 V CB -0.914 30.972 31.823 0.105 0.000 0.641 179 V HN 0.402 nan 8.190 nan 0.000 0.445 180 K N 0.054 120.575 120.400 0.202 0.000 2.074 180 K HA -0.247 4.073 4.320 0.000 0.000 0.209 180 K C 1.871 178.500 176.600 0.049 0.000 1.048 180 K CA 2.174 58.605 56.287 0.240 0.000 0.926 180 K CB -0.146 32.487 32.500 0.221 0.000 0.713 180 K HN 0.508 nan 8.250 nan 0.000 0.444 181 N N 0.072 118.756 118.700 -0.027 0.000 2.368 181 N HA -0.041 4.700 4.740 0.000 0.000 0.176 181 N C 0.902 176.329 175.510 -0.138 0.000 1.021 181 N CA 1.226 54.231 53.050 -0.075 0.000 0.888 181 N CB -0.142 38.309 38.487 -0.060 0.000 0.995 181 N HN 0.373 nan 8.380 nan 0.000 0.437 182 N N -0.293 118.247 118.700 -0.266 0.000 2.432 182 N HA -0.024 4.716 4.740 0.000 0.000 0.174 182 N C 0.299 175.695 175.510 -0.191 0.000 1.037 182 N CA 0.356 53.233 53.050 -0.287 0.000 0.892 182 N CB 0.079 38.231 38.487 -0.558 0.000 1.049 182 N HN 0.140 nan 8.380 nan 0.000 0.442 183 T N -0.156 114.297 114.554 -0.169 0.000 2.900 183 T HA 0.240 4.590 4.350 0.000 0.000 0.307 183 T C -0.168 174.482 174.700 -0.082 0.000 1.065 183 T CA -0.605 61.439 62.100 -0.093 0.000 1.105 183 T CB 1.107 69.930 68.868 -0.076 0.000 0.979 183 T HN -0.058 nan 8.240 nan 0.000 0.544 184 L N 2.446 123.621 121.223 -0.080 0.000 2.276 184 L HA 0.536 4.876 4.340 0.000 0.000 0.286 184 L C 0.570 177.384 176.870 -0.094 0.000 1.024 184 L CA 0.263 55.056 54.840 -0.079 0.000 0.826 184 L CB 1.077 43.091 42.059 -0.075 0.000 1.211 184 L HN 0.966 nan 8.230 nan 0.000 0.422 185 T N 2.492 116.983 114.554 -0.106 0.000 3.058 185 T HA 0.055 4.406 4.350 0.000 0.000 0.247 185 T C 0.705 175.262 174.700 -0.239 0.000 0.987 185 T CA 0.480 62.486 62.100 -0.157 0.000 1.062 185 T CB -0.057 68.733 68.868 -0.129 0.000 1.048 185 T HN 0.699 nan 8.240 nan 0.000 0.468 186 C N 2.359 121.559 119.300 -0.167 0.000 2.674 186 C HA -0.049 4.411 4.460 0.000 0.000 0.405 186 C C 1.107 176.015 174.990 -0.137 0.000 1.285 186 C CA -0.015 58.906 59.018 -0.161 0.000 1.845 186 C CB -0.855 26.848 27.740 -0.062 0.000 2.689 186 C HN 0.568 nan 8.230 nan 0.000 0.643 187 Y N 2.906 123.192 120.300 -0.023 0.000 2.470 187 Y HA 0.212 4.762 4.550 0.000 0.000 0.302 187 Y C 0.980 176.869 175.900 -0.018 0.000 1.194 187 Y CA 0.399 58.487 58.100 -0.020 0.000 1.271 187 Y CB -0.554 37.892 38.460 -0.023 0.000 1.092 187 Y HN 0.704 nan 8.280 nan 0.000 0.513 188 N N -1.384 117.378 118.700 0.104 0.000 2.622 188 N HA 0.277 5.017 4.740 0.000 0.000 0.304 188 N C 1.090 176.618 175.510 0.030 0.000 1.844 188 N CA 0.353 53.440 53.050 0.062 0.000 0.886 188 N CB 0.910 39.426 38.487 0.047 0.000 1.366 188 N HN 0.150 nan 8.380 nan 0.000 0.491 189 G N 0.419 109.233 108.800 0.024 0.000 2.230 189 G HA2 -0.342 3.618 3.960 0.000 0.000 0.270 189 G HA3 -0.342 3.618 3.960 0.000 0.000 0.270 189 G C 0.124 175.020 174.900 -0.007 0.000 0.987 189 G CA 0.340 45.442 45.100 0.003 0.000 0.664 189 G HN 0.470 nan 8.290 nan 0.000 0.539 190 I N 2.418 122.985 120.570 -0.006 0.000 2.347 190 I HA 0.171 4.341 4.170 0.000 0.000 0.294 190 I C 1.000 177.101 176.117 -0.025 0.000 1.090 190 I CA -0.858 60.434 61.300 -0.012 0.000 1.314 190 I CB 0.295 38.290 38.000 -0.007 0.000 1.423 190 I HN -0.057 nan 8.210 nan 0.000 0.503 191 I N 5.418 125.971 120.570 -0.029 0.000 2.993 191 I HA 0.071 4.242 4.170 0.000 0.000 0.286 191 I C 1.359 177.454 176.117 -0.036 0.000 1.215 191 I CA 0.658 61.934 61.300 -0.040 0.000 1.393 191 I CB -0.206 37.768 38.000 -0.043 0.000 1.371 191 I HN 0.937 nan 8.210 nan 0.000 0.602 192 A N 5.239 128.035 122.820 -0.040 0.000 5.382 192 A HA -0.272 4.049 4.320 0.000 0.000 0.307 192 A C 0.381 177.957 177.584 -0.014 0.000 1.937 192 A CA 1.346 53.369 52.037 -0.025 0.000 0.715 192 A CB -1.832 17.149 19.000 -0.032 0.000 1.293 192 A HN 0.718 nan 8.150 nan 0.000 0.374 193 D N 2.044 122.433 120.400 -0.020 0.000 2.541 193 D HA 0.436 5.076 4.640 0.000 0.000 0.231 193 D C 1.056 177.350 176.300 -0.010 0.000 1.163 193 D CA 1.079 55.070 54.000 -0.014 0.000 1.077 193 D CB -0.867 39.914 40.800 -0.031 0.000 1.110 193 D HN 0.946 nan 8.370 nan 0.000 0.499 194 G N 0.656 109.447 108.800 -0.015 0.000 2.224 194 G HA2 -0.198 3.763 3.960 0.000 0.000 0.357 194 G HA3 -0.198 3.763 3.960 0.000 0.000 0.357 194 G C 1.759 176.656 174.900 -0.004 0.000 1.436 194 G CA 0.469 45.559 45.100 -0.016 0.000 1.070 194 G HN 0.605 nan 8.290 nan 0.000 0.556 195 C N -1.604 117.694 119.300 -0.004 0.000 2.385 195 C HA 0.175 4.636 4.460 0.000 0.000 0.275 195 C C 2.411 177.409 174.990 0.012 0.000 1.199 195 C CA 0.551 59.571 59.018 0.004 0.000 1.782 195 C CB -1.574 26.167 27.740 0.002 0.000 2.068 195 C HN 2.361 nan 8.230 nan 0.000 0.471 196 G N 0.167 108.973 108.800 0.010 0.000 2.137 196 G HA2 -0.205 3.755 3.960 0.000 0.000 0.237 196 G HA3 -0.205 3.755 3.960 0.000 0.000 0.237 196 G C 0.313 175.250 174.900 0.061 0.000 1.002 196 G CA 0.836 45.974 45.100 0.062 0.000 0.702 196 G HN 0.649 nan 8.290 nan 0.000 0.515 197 E N -1.023 119.125 120.200 -0.086 0.000 2.870 197 E HA 0.260 4.610 4.350 0.000 0.000 0.185 197 E C 2.244 178.567 176.600 -0.461 0.000 1.084 197 E CA 0.579 56.874 56.400 -0.175 0.000 1.246 197 E CB -0.393 29.280 29.700 -0.045 0.000 1.382 197 E HN 0.992 nan 8.360 nan 0.000 0.492 198 C N 1.449 120.625 119.300 -0.206 0.000 2.867 198 C HA 0.014 4.474 4.460 0.000 0.000 0.385 198 C C -1.085 173.797 174.990 -0.181 0.000 1.270 198 C CA -0.928 58.043 59.018 -0.079 0.000 2.000 198 C CB -0.117 27.732 27.740 0.181 0.000 2.664 198 C HN 0.262 nan 8.230 nan 0.000 0.730 199 P HA -0.038 nan 4.420 nan 0.000 0.213 199 P C 2.008 179.335 177.300 0.045 0.000 1.170 199 P CA 2.977 66.136 63.100 0.098 0.000 0.893 199 P CB -0.359 31.478 31.700 0.228 0.000 0.784 200 A N -0.499 122.290 122.820 -0.052 0.000 1.882 200 A HA -0.361 3.959 4.320 0.000 0.000 0.220 200 A C 2.484 179.998 177.584 -0.117 0.000 1.253 200 A CA 2.643 54.512 52.037 -0.280 0.000 0.664 200 A CB -1.984 16.482 19.000 -0.891 0.000 0.838 200 A HN 0.254 nan 8.150 nan 0.000 0.460 201 C N -1.808 117.422 119.300 -0.117 0.000 2.393 201 C HA -0.161 4.299 4.460 0.000 0.000 0.276 201 C C 2.538 177.606 174.990 0.129 0.000 1.215 201 C CA 1.219 60.229 59.018 -0.013 0.000 1.743 201 C CB -1.968 25.748 27.740 -0.039 0.000 2.044 201 C HN 0.745 nan 8.230 nan 0.000 0.464 202 H N -0.592 118.505 119.070 0.046 0.000 2.319 202 H HA -0.187 4.369 4.556 0.000 0.000 0.299 202 H C 2.137 177.513 175.328 0.080 0.000 1.092 202 H CA 1.469 57.554 56.048 0.062 0.000 1.302 202 H CB -0.211 29.588 29.762 0.061 0.000 1.373 202 H HN 0.293 nan 8.280 nan 0.000 0.497 203 L N 1.295 122.643 121.223 0.208 0.000 2.046 203 L HA -0.152 4.188 4.340 0.000 0.000 0.208 203 L C 2.480 179.463 176.870 0.189 0.000 1.077 203 L CA 1.554 56.489 54.840 0.160 0.000 0.747 203 L CB -0.542 41.583 42.059 0.111 0.000 0.896 203 L HN 0.086 nan 8.230 nan 0.000 0.432 204 R N -0.820 119.789 120.500 0.182 0.000 2.075 204 R HA -0.141 4.200 4.340 0.000 0.000 0.232 204 R C 2.388 178.943 176.300 0.425 0.000 1.126 204 R CA 1.645 57.919 56.100 0.290 0.000 0.963 204 R CB -0.308 30.106 30.300 0.190 0.000 0.858 204 R HN 0.643 nan 8.270 nan 0.000 0.435 205 S N 0.442 116.304 115.700 0.269 0.000 2.355 205 S HA -0.168 4.302 4.470 0.000 0.000 0.222 205 S C 2.007 176.724 174.600 0.195 0.000 1.031 205 S CA 1.247 59.573 58.200 0.209 0.000 0.993 205 S CB -0.344 62.943 63.200 0.146 0.000 0.859 205 S HN 0.415 nan 8.310 nan 0.000 0.453 206 K N 1.557 122.058 120.400 0.169 0.000 2.209 206 K HA -0.038 4.282 4.320 0.000 0.000 0.204 206 K C 2.158 178.850 176.600 0.154 0.000 1.048 206 K CA 1.246 57.607 56.287 0.123 0.000 0.940 206 K CB -0.845 31.714 32.500 0.098 0.000 0.729 206 K HN 0.505 nan 8.250 nan 0.000 0.451 207 G N -0.039 108.914 108.800 0.255 0.000 2.394 207 G HA2 -0.286 3.674 3.960 0.000 0.000 0.214 207 G HA3 -0.286 3.674 3.960 0.000 0.000 0.214 207 G C 1.330 176.372 174.900 0.236 0.000 1.176 207 G CA 0.694 45.996 45.100 0.338 0.000 0.786 207 G HN 0.391 nan 8.290 nan 0.000 0.533 208 Y N 1.596 121.831 120.300 -0.108 0.000 2.097 208 Y HA -0.141 4.410 4.550 0.000 0.000 0.282 208 Y C 2.878 178.598 175.900 -0.300 0.000 1.152 208 Y CA 2.167 59.806 58.100 -0.768 0.000 1.136 208 Y CB -0.002 37.926 38.460 -0.887 0.000 0.975 208 Y HN 0.150 nan 8.280 nan 0.000 0.498 209 E N 0.336 120.482 120.200 -0.089 0.000 2.085 209 E HA -0.254 4.096 4.350 0.000 0.000 0.194 209 E C 2.159 178.685 176.600 -0.123 0.000 0.994 209 E CA 1.485 57.818 56.400 -0.111 0.000 0.801 209 E CB -0.399 29.301 29.700 -0.000 0.000 0.743 209 E HN 0.678 nan 8.360 nan 0.000 0.453 210 E N -0.317 119.861 120.200 -0.036 0.000 2.110 210 E HA -0.203 4.147 4.350 0.000 0.000 0.193 210 E C 1.932 178.527 176.600 -0.009 0.000 0.988 210 E CA 0.694 57.094 56.400 0.001 0.000 0.804 210 E CB -0.098 29.643 29.700 0.069 0.000 0.745 210 E HN 0.225 nan 8.360 nan 0.000 0.458 211 Y N 0.315 120.525 120.300 -0.150 0.000 2.314 211 Y HA -0.113 4.437 4.550 0.000 0.000 0.293 211 Y C 1.947 177.713 175.900 -0.225 0.000 1.129 211 Y CA 1.155 59.162 58.100 -0.154 0.000 1.201 211 Y CB 0.009 38.373 38.460 -0.160 0.000 0.999 211 Y HN 0.031 nan 8.280 nan 0.000 0.541 212 M N -0.161 119.115 119.600 -0.540 0.000 2.200 212 M HA -0.097 4.384 4.480 0.000 0.000 0.265 212 M C 2.323 178.406 176.300 -0.362 0.000 1.066 212 M CA 1.631 56.598 55.300 -0.556 0.000 1.127 212 M CB -1.467 30.847 32.600 -0.477 0.000 1.379 212 M HN 0.339 nan 8.290 nan 0.000 0.420 213 V N -0.484 119.283 119.914 -0.244 0.000 2.515 213 V HA -0.167 3.953 4.120 0.000 0.000 0.250 213 V C 1.950 177.950 176.094 -0.158 0.000 1.058 213 V CA 1.468 63.673 62.300 -0.159 0.000 1.064 213 V CB -1.299 30.466 31.823 -0.097 0.000 0.675 213 V HN 0.621 nan 8.190 nan 0.000 0.461 214 M N 1.114 120.605 119.600 -0.182 0.000 2.654 214 M HA 0.276 4.757 4.480 0.000 0.000 0.217 214 M C 0.843 177.012 176.300 -0.219 0.000 1.183 214 M CA -0.140 55.076 55.300 -0.140 0.000 0.991 214 M CB -0.751 31.814 32.600 -0.058 0.000 1.749 214 M HN 0.514 nan 8.290 nan 0.000 0.475 215 K N 0.000 120.223 120.400 -0.295 0.000 2.780 215 K HA 0.000 4.320 4.320 0.000 0.000 0.191 215 K CA 0.000 56.105 56.287 -0.304 0.000 0.838 215 K CB 0.000 32.354 32.500 -0.243 0.000 1.064 215 K HN 0.000 nan 8.250 nan 0.000 0.543