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 2hbs_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.103 176.094 0.015 0.000 1.182 1 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.823 31.823 0.000 0.000 1.184 2 L N 4.754 125.994 121.223 0.028 0.000 2.433 2 L HA 0.499 4.839 4.340 0.001 0.000 0.275 2 L C 0.835 177.720 176.870 0.026 0.000 1.128 2 L CA 1.175 56.040 54.840 0.042 0.000 0.875 2 L CB 0.885 42.989 42.059 0.075 0.000 1.171 2 L HN 0.936 nan 8.230 nan 0.000 0.463 3 S N 4.486 120.197 115.700 0.019 0.000 2.669 3 S HA 0.500 4.970 4.470 0.001 0.000 0.270 3 S C -1.815 172.790 174.600 0.008 0.000 1.225 3 S CA -1.139 57.067 58.200 0.010 0.000 0.991 3 S CB 0.872 64.075 63.200 0.005 0.000 0.987 3 S HN 0.462 nan 8.310 nan 0.000 0.552 4 P HA -0.042 nan 4.420 nan 0.000 0.216 4 P C 1.517 178.815 177.300 -0.003 0.000 1.150 4 P CA 1.947 65.047 63.100 -0.000 0.000 0.837 4 P CB -0.240 31.459 31.700 -0.001 0.000 0.786 5 A N -0.370 122.448 122.820 -0.003 0.000 1.930 5 A HA -0.207 4.113 4.320 0.001 0.000 0.217 5 A C 2.002 179.582 177.584 -0.006 0.000 1.175 5 A CA 1.914 53.947 52.037 -0.005 0.000 0.627 5 A CB -1.308 17.688 19.000 -0.006 0.000 0.815 5 A HN 0.087 nan 8.150 nan 0.000 0.443 6 D N 0.047 120.446 120.400 -0.001 0.000 2.084 6 D HA -0.125 4.515 4.640 0.001 0.000 0.194 6 D C 1.937 178.229 176.300 -0.014 0.000 0.990 6 D CA 1.422 55.424 54.000 0.004 0.000 0.826 6 D CB -0.295 40.521 40.800 0.026 0.000 0.971 6 D HN 0.486 nan 8.370 nan 0.000 0.453 7 K N 0.101 120.494 120.400 -0.013 0.000 2.063 7 K HA -0.120 4.201 4.320 0.001 0.000 0.208 7 K C 2.217 178.788 176.600 -0.048 0.000 1.048 7 K CA 1.706 57.972 56.287 -0.035 0.000 0.928 7 K CB -0.339 32.152 32.500 -0.015 0.000 0.713 7 K HN 0.281 nan 8.250 nan 0.000 0.442 8 T N -0.568 113.970 114.554 -0.028 0.000 2.904 8 T HA -0.043 4.307 4.350 0.001 0.000 0.267 8 T C 1.714 176.402 174.700 -0.020 0.000 1.059 8 T CA 0.907 62.994 62.100 -0.021 0.000 1.137 8 T CB -0.158 68.703 68.868 -0.011 0.000 0.879 8 T HN 0.024 nan 8.240 nan 0.000 0.467 9 N N 1.377 120.065 118.700 -0.021 0.000 2.084 9 N HA -0.022 4.719 4.740 0.001 0.000 0.190 9 N C 2.005 177.505 175.510 -0.017 0.000 1.030 9 N CA 1.119 54.161 53.050 -0.013 0.000 0.849 9 N CB -0.721 37.759 38.487 -0.012 0.000 1.012 9 N HN 0.307 nan 8.380 nan 0.000 0.423 10 V N 1.361 121.232 119.914 -0.071 0.000 2.307 10 V HA -0.186 3.935 4.120 0.001 0.000 0.245 10 V C 2.413 178.456 176.094 -0.085 0.000 1.045 10 V CA 1.431 63.639 62.300 -0.155 0.000 1.024 10 V CB -0.422 31.128 31.823 -0.455 0.000 0.651 10 V HN 0.292 nan 8.190 nan 0.000 0.449 11 K N 0.078 120.429 120.400 -0.081 0.000 2.032 11 K HA -0.195 4.126 4.320 0.001 0.000 0.209 11 K C 2.208 178.839 176.600 0.052 0.000 1.048 11 K CA 1.642 57.921 56.287 -0.014 0.000 0.927 11 K CB -0.365 32.117 32.500 -0.029 0.000 0.712 11 K HN 0.446 nan 8.250 nan 0.000 0.441 12 A N 0.690 123.531 122.820 0.034 0.000 1.898 12 A HA -0.080 4.240 4.320 0.001 0.000 0.216 12 A C 2.265 179.890 177.584 0.069 0.000 1.181 12 A CA 1.810 53.873 52.037 0.043 0.000 0.620 12 A CB -0.709 18.307 19.000 0.028 0.000 0.819 12 A HN 0.452 nan 8.150 nan 0.000 0.442 13 A N -1.709 121.167 122.820 0.093 0.000 1.898 13 A HA -0.147 4.173 4.320 0.001 0.000 0.216 13 A C 2.126 179.801 177.584 0.151 0.000 1.181 13 A CA 1.194 53.308 52.037 0.129 0.000 0.620 13 A CB -0.837 18.264 19.000 0.168 0.000 0.819 13 A HN 0.809 nan 8.150 nan 0.000 0.442 14 W N 0.789 122.084 121.300 -0.008 0.000 2.425 14 W HA -0.091 4.570 4.660 0.002 0.000 0.277 14 W C 2.010 178.530 176.519 0.001 0.000 1.231 14 W CA 1.156 58.499 57.345 -0.003 0.000 1.248 14 W CB -0.182 29.247 29.460 -0.051 0.000 1.117 14 W HN 0.416 nan 8.180 nan 0.000 0.568 15 G N 0.624 109.490 108.800 0.110 0.000 2.422 15 G HA2 -0.309 3.651 3.960 0.001 0.000 0.218 15 G HA3 -0.309 3.651 3.960 0.001 0.000 0.218 15 G C 1.427 176.310 174.900 -0.028 0.000 1.140 15 G CA 1.134 46.256 45.100 0.037 0.000 0.775 15 G HN 0.094 nan 8.290 nan 0.000 0.545 16 K N 0.393 120.782 120.400 -0.019 0.000 2.103 16 K HA 0.098 4.419 4.320 0.001 0.000 0.204 16 K C 2.496 179.054 176.600 -0.069 0.000 1.052 16 K CA 0.692 56.969 56.287 -0.018 0.000 0.945 16 K CB -0.656 31.858 32.500 0.022 0.000 0.722 16 K HN 0.123 nan 8.250 nan 0.000 0.443 17 V N 0.217 120.016 119.914 -0.191 0.000 2.252 17 V HA -0.195 3.925 4.120 0.001 0.000 0.249 17 V C 1.800 177.679 176.094 -0.358 0.000 1.056 17 V CA 1.939 64.016 62.300 -0.371 0.000 1.022 17 V CB -1.329 29.964 31.823 -0.884 0.000 0.641 17 V HN 0.711 nan 8.190 nan 0.000 0.445 18 G N 0.007 108.592 108.800 -0.359 0.000 2.660 18 G HA2 -0.388 3.572 3.960 0.001 0.000 0.321 18 G HA3 -0.388 3.572 3.960 0.001 0.000 0.321 18 G C 1.071 175.794 174.900 -0.295 0.000 1.246 18 G CA 0.806 45.759 45.100 -0.244 0.000 1.000 18 G HN 1.331 nan 8.290 nan 0.000 0.550 19 A N -0.629 122.002 122.820 -0.315 0.000 2.235 19 A HA 0.369 4.689 4.320 0.001 0.000 0.208 19 A C 1.593 178.844 177.584 -0.555 0.000 1.172 19 A CA 1.780 53.590 52.037 -0.378 0.000 0.786 19 A CB -0.409 18.378 19.000 -0.355 0.000 0.804 19 A HN 0.757 nan 8.150 nan 0.000 0.479 20 H N -1.329 117.440 119.070 -0.502 0.000 2.551 20 H HA 0.399 4.955 4.556 0.000 0.000 0.271 20 H C 2.101 176.891 175.328 -0.896 0.000 0.984 20 H CA 0.374 55.949 56.048 -0.789 0.000 1.164 20 H CB 0.278 29.270 29.762 -1.284 0.000 1.437 20 H HN 0.497 nan 8.280 nan 0.000 0.550 21 A N 0.725 123.234 122.820 -0.518 0.000 1.869 21 A HA -0.232 4.088 4.320 0.001 0.000 0.218 21 A C 2.673 180.170 177.584 -0.145 0.000 1.203 21 A CA 2.001 53.837 52.037 -0.336 0.000 0.638 21 A CB -1.319 17.610 19.000 -0.118 0.000 0.831 21 A HN 0.532 nan 8.150 nan 0.000 0.450 22 G N 0.126 108.860 108.800 -0.110 0.000 2.459 22 G HA2 -0.304 3.657 3.960 0.001 0.000 0.217 22 G HA3 -0.304 3.657 3.960 0.001 0.000 0.217 22 G C 1.451 176.342 174.900 -0.015 0.000 1.183 22 G CA 1.407 46.484 45.100 -0.037 0.000 0.776 22 G HN 0.858 nan 8.290 nan 0.000 0.552 23 E N -0.925 119.243 120.200 -0.053 0.000 2.150 23 E HA -0.160 4.191 4.350 0.001 0.000 0.193 23 E C 2.086 178.781 176.600 0.158 0.000 0.985 23 E CA 0.916 57.339 56.400 0.039 0.000 0.814 23 E CB -0.430 29.300 29.700 0.050 0.000 0.752 23 E HN 0.452 nan 8.360 nan 0.000 0.466 24 Y N 1.265 121.498 120.300 -0.112 0.000 2.314 24 Y HA 0.131 4.681 4.550 0.000 0.000 0.293 24 Y C 2.667 178.546 175.900 -0.034 0.000 1.129 24 Y CA 0.775 58.791 58.100 -0.139 0.000 1.201 24 Y CB -0.988 37.340 38.460 -0.220 0.000 0.999 24 Y HN 0.237 nan 8.280 nan 0.000 0.541 25 G N -0.509 108.388 108.800 0.163 0.000 2.408 25 G HA2 -0.128 3.832 3.960 0.001 0.000 0.217 25 G HA3 -0.128 3.832 3.960 0.001 0.000 0.217 25 G C 1.932 176.881 174.900 0.082 0.000 1.150 25 G CA 0.939 46.113 45.100 0.125 0.000 0.776 25 G HN 0.425 nan 8.290 nan 0.000 0.542 26 A N 0.736 123.605 122.820 0.083 0.000 1.898 26 A HA 0.025 4.346 4.320 0.001 0.000 0.216 26 A C 2.127 179.750 177.584 0.064 0.000 1.181 26 A CA 1.912 53.995 52.037 0.077 0.000 0.620 26 A CB -0.427 18.616 19.000 0.071 0.000 0.819 26 A HN 0.462 nan 8.150 nan 0.000 0.442 27 E N 0.033 120.276 120.200 0.073 0.000 2.077 27 E HA -0.128 4.223 4.350 0.001 0.000 0.193 27 E C 2.082 178.692 176.600 0.017 0.000 0.989 27 E CA 1.042 57.477 56.400 0.058 0.000 0.800 27 E CB -0.260 29.487 29.700 0.078 0.000 0.746 27 E HN 0.517 nan 8.360 nan 0.000 0.452 28 A N 1.031 123.858 122.820 0.012 0.000 1.933 28 A HA -0.147 4.173 4.320 0.001 0.000 0.218 28 A C 2.191 179.718 177.584 -0.095 0.000 1.175 28 A CA 1.137 53.160 52.037 -0.023 0.000 0.628 28 A CB -0.600 18.409 19.000 0.015 0.000 0.814 28 A HN 0.317 nan 8.150 nan 0.000 0.444 29 L N -0.943 120.203 121.223 -0.129 0.000 2.056 29 L HA -0.191 4.150 4.340 0.001 0.000 0.207 29 L C 2.662 179.298 176.870 -0.389 0.000 1.078 29 L CA 1.834 56.453 54.840 -0.368 0.000 0.749 29 L CB -0.472 41.453 42.059 -0.222 0.000 0.901 29 L HN 0.630 nan 8.230 nan 0.000 0.433 30 E N 0.490 120.652 120.200 -0.063 0.000 2.106 30 E HA -0.217 4.134 4.350 0.001 0.000 0.192 30 E C 2.328 178.947 176.600 0.030 0.000 0.984 30 E CA 0.983 57.432 56.400 0.081 0.000 0.806 30 E CB 0.114 29.883 29.700 0.115 0.000 0.750 30 E HN 0.357 nan 8.360 nan 0.000 0.458 31 R N -0.054 120.430 120.500 -0.026 0.000 2.092 31 R HA -0.077 4.263 4.340 0.001 0.000 0.231 31 R C 2.512 178.789 176.300 -0.039 0.000 1.119 31 R CA 1.550 57.628 56.100 -0.037 0.000 0.970 31 R CB -0.304 29.965 30.300 -0.052 0.000 0.864 31 R HN 0.342 nan 8.270 nan 0.000 0.440 32 M N 0.045 119.603 119.600 -0.071 0.000 2.077 32 M HA -0.129 4.351 4.480 0.001 0.000 0.261 32 M C 1.358 177.693 176.300 0.058 0.000 1.070 32 M CA 1.742 57.048 55.300 0.010 0.000 1.125 32 M CB -0.003 32.491 32.600 -0.177 0.000 1.339 32 M HN 0.007 nan 8.290 nan 0.000 0.409 33 F N 0.689 120.667 119.950 0.047 0.000 2.202 33 F HA -0.178 4.349 4.527 0.001 0.000 0.301 33 F C 2.111 177.918 175.800 0.012 0.000 1.082 33 F CA 1.172 59.186 58.000 0.023 0.000 1.313 33 F CB -1.004 37.977 39.000 -0.032 0.000 1.024 33 F HN 0.177 nan 8.300 nan 0.000 0.495 34 L N -1.477 119.835 121.223 0.148 0.000 2.102 34 L HA -0.130 4.211 4.340 0.001 0.000 0.202 34 L C 2.404 179.230 176.870 -0.074 0.000 1.076 34 L CA 1.084 55.947 54.840 0.038 0.000 0.761 34 L CB -0.614 41.451 42.059 0.011 0.000 0.921 34 L HN -0.014 nan 8.230 nan 0.000 0.444 35 S N -0.616 114.957 115.700 -0.210 0.000 2.406 35 S HA 0.009 4.479 4.470 0.001 0.000 0.228 35 S C 0.215 174.358 174.600 -0.763 0.000 1.020 35 S CA 0.865 58.717 58.200 -0.579 0.000 0.965 35 S CB 0.009 62.659 63.200 -0.918 0.000 0.798 35 S HN 0.182 nan 8.310 nan 0.000 0.488 36 F N 0.470 120.470 119.950 0.083 0.000 2.686 36 F HA 0.408 4.936 4.527 0.001 0.000 0.365 36 F C -2.375 173.501 175.800 0.126 0.000 1.196 36 F CA -2.484 55.571 58.000 0.091 0.000 1.198 36 F CB 0.980 40.031 39.000 0.085 0.000 1.454 36 F HN -0.085 nan 8.300 nan 0.000 0.539 37 P HA -0.200 nan 4.420 nan 0.000 0.218 37 P C 1.826 179.242 177.300 0.193 0.000 1.146 37 P CA 1.900 65.105 63.100 0.175 0.000 0.813 37 P CB -0.012 31.749 31.700 0.101 0.000 0.778 38 T N -3.997 110.678 114.554 0.201 0.000 2.929 38 T HA -0.157 4.193 4.350 0.001 0.000 0.271 38 T C 1.681 176.522 174.700 0.236 0.000 1.085 38 T CA 1.841 64.043 62.100 0.172 0.000 1.125 38 T CB -1.792 67.166 68.868 0.150 0.000 0.874 38 T HN 0.227 nan 8.240 nan 0.000 0.494 39 T N 0.128 114.886 114.554 0.341 0.000 3.007 39 T HA 0.027 4.378 4.350 0.001 0.000 0.270 39 T C 1.766 176.829 174.700 0.605 0.000 1.107 39 T CA 0.688 63.077 62.100 0.483 0.000 1.118 39 T CB -0.480 68.638 68.868 0.417 0.000 0.889 39 T HN 0.464 nan 8.240 nan 0.000 0.506 40 K N 1.349 121.992 120.400 0.405 0.000 2.362 40 K HA -0.051 4.269 4.320 0.001 0.000 0.200 40 K C 2.563 179.251 176.600 0.147 0.000 1.046 40 K CA 1.495 57.899 56.287 0.196 0.000 0.952 40 K CB -0.452 32.043 32.500 -0.009 0.000 0.753 40 K HN 0.686 nan 8.250 nan 0.000 0.466 41 T N -1.810 112.781 114.554 0.062 0.000 3.025 41 T HA -0.146 4.204 4.350 0.001 0.000 0.270 41 T C 1.418 175.954 174.700 -0.273 0.000 1.126 41 T CA 0.884 62.898 62.100 -0.143 0.000 1.105 41 T CB -0.274 68.430 68.868 -0.274 0.000 0.884 41 T HN 0.186 nan 8.240 nan 0.000 0.522 42 Y N -0.082 120.242 120.300 0.041 0.000 2.500 42 Y HA 0.420 4.970 4.550 0.001 0.000 0.270 42 Y C 0.467 176.060 175.900 -0.512 0.000 1.134 42 Y CA -0.882 57.084 58.100 -0.223 0.000 1.293 42 Y CB 0.198 38.461 38.460 -0.327 0.000 1.063 42 Y HN 0.247 nan 8.280 nan 0.000 0.534 43 F N 0.600 120.501 119.950 -0.081 0.000 2.831 43 F HA 0.352 4.879 4.527 0.000 0.000 0.355 43 F C -1.711 173.970 175.800 -0.198 0.000 1.341 43 F CA -2.537 55.241 58.000 -0.370 0.000 1.201 43 F CB 0.350 38.894 39.000 -0.761 0.000 1.058 43 F HN -0.109 nan 8.300 nan 0.000 0.514 44 P HA -0.193 nan 4.420 nan 0.000 0.222 44 P C 1.073 178.484 177.300 0.185 0.000 1.147 44 P CA 1.611 64.783 63.100 0.119 0.000 0.790 44 P CB -0.112 31.640 31.700 0.086 0.000 0.780 45 H N -3.100 116.051 119.070 0.135 0.000 2.539 45 H HA 0.214 4.771 4.556 0.000 0.000 0.269 45 H C 0.156 175.679 175.328 0.325 0.000 0.980 45 H CA -0.647 55.514 56.048 0.189 0.000 1.152 45 H CB -0.819 29.048 29.762 0.174 0.000 1.407 45 H HN -0.003 nan 8.280 nan 0.000 0.564 46 F N 2.248 122.012 119.950 -0.310 0.000 2.377 46 F HA 0.203 4.730 4.527 0.001 0.000 0.328 46 F C 0.545 176.264 175.800 -0.135 0.000 1.094 46 F CA -1.428 56.428 58.000 -0.240 0.000 1.093 46 F CB 1.168 40.022 39.000 -0.243 0.000 1.214 46 F HN 0.011 nan 8.300 nan 0.000 0.518 47 D N 2.950 123.335 120.400 -0.026 0.000 2.393 47 D HA 0.185 4.825 4.640 0.001 0.000 0.232 47 D C 0.071 176.361 176.300 -0.016 0.000 1.192 47 D CA 0.167 54.148 54.000 -0.033 0.000 0.882 47 D CB 0.189 40.948 40.800 -0.069 0.000 1.038 47 D HN 0.475 nan 8.370 nan 0.000 0.499 48 L N 2.694 123.898 121.223 -0.032 0.000 2.741 48 L HA 0.136 4.476 4.340 0.001 0.000 0.237 48 L C 0.955 177.807 176.870 -0.030 0.000 1.178 48 L CA -0.376 54.413 54.840 -0.085 0.000 0.973 48 L CB -0.324 41.577 42.059 -0.264 0.000 1.255 48 L HN 0.299 nan 8.230 nan 0.000 0.498 49 S N -2.112 113.586 115.700 -0.002 0.000 2.600 49 S HA 0.053 4.523 4.470 0.001 0.000 0.265 49 S C 0.079 174.717 174.600 0.064 0.000 1.325 49 S CA -0.526 57.694 58.200 0.034 0.000 1.002 49 S CB 0.545 63.762 63.200 0.027 0.000 0.921 49 S HN 0.315 nan 8.310 nan 0.000 0.554 50 H N 0.396 119.474 119.070 0.014 0.000 3.107 50 H HA 0.379 4.936 4.556 0.001 0.000 0.301 50 H C 1.505 176.846 175.328 0.022 0.000 0.981 50 H CA 1.379 57.441 56.048 0.023 0.000 1.443 50 H CB -0.512 29.260 29.762 0.017 0.000 1.479 50 H HN 1.172 nan 8.280 nan 0.000 0.564 51 G N 3.163 111.677 108.800 -0.477 0.000 2.157 51 G HA2 -0.311 3.649 3.960 0.001 0.000 0.248 51 G HA3 -0.311 3.649 3.960 0.001 0.000 0.248 51 G C 0.470 175.285 174.900 -0.141 0.000 0.979 51 G CA 0.318 45.202 45.100 -0.360 0.000 0.650 51 G HN 0.952 nan 8.290 nan 0.000 0.529 52 S N 0.343 115.995 115.700 -0.081 0.000 2.626 52 S HA 0.419 4.889 4.470 0.001 0.000 0.303 52 S C 1.879 176.454 174.600 -0.040 0.000 1.256 52 S CA 0.814 58.986 58.200 -0.046 0.000 1.069 52 S CB 0.799 63.985 63.200 -0.023 0.000 0.807 52 S HN 1.734 nan 8.310 nan 0.000 0.500 53 A N 4.168 126.958 122.820 -0.049 0.000 2.066 53 A HA -0.056 4.264 4.320 0.001 0.000 0.218 53 A C 2.116 179.669 177.584 -0.052 0.000 1.157 53 A CA 1.445 53.458 52.037 -0.041 0.000 0.670 53 A CB -0.587 18.388 19.000 -0.041 0.000 0.804 53 A HN 0.965 nan 8.150 nan 0.000 0.453 54 Q N -0.368 119.369 119.800 -0.104 0.000 2.083 54 Q HA -0.090 4.250 4.340 0.001 0.000 0.198 54 Q C 1.831 177.773 176.000 -0.096 0.000 0.969 54 Q CA 1.684 57.356 55.803 -0.218 0.000 0.838 54 Q CB -0.130 28.345 28.738 -0.438 0.000 0.900 54 Q HN 0.379 nan 8.270 nan 0.000 0.436 55 V N 1.209 121.145 119.914 0.037 0.000 2.358 55 V HA -0.229 3.891 4.120 0.001 0.000 0.246 55 V C 2.357 178.563 176.094 0.186 0.000 1.047 55 V CA 1.534 63.969 62.300 0.225 0.000 1.035 55 V CB -0.453 31.498 31.823 0.214 0.000 0.658 55 V HN 0.268 nan 8.190 nan 0.000 0.452 56 K N 0.537 120.992 120.400 0.090 0.000 2.032 56 K HA -0.133 4.187 4.320 0.001 0.000 0.209 56 K C 2.249 178.897 176.600 0.079 0.000 1.048 56 K CA 1.692 58.019 56.287 0.067 0.000 0.927 56 K CB -1.083 31.431 32.500 0.023 0.000 0.712 56 K HN 0.532 nan 8.250 nan 0.000 0.441 57 G N -0.034 108.810 108.800 0.073 0.000 2.421 57 G HA2 -0.304 3.657 3.960 0.001 0.000 0.216 57 G HA3 -0.304 3.657 3.960 0.001 0.000 0.216 57 G C 1.554 176.541 174.900 0.145 0.000 1.171 57 G CA 1.332 46.481 45.100 0.080 0.000 0.775 57 G HN 0.412 nan 8.290 nan 0.000 0.543 58 H N 0.780 119.940 119.070 0.149 0.000 2.353 58 H HA 0.008 4.564 4.556 0.001 0.000 0.300 58 H C 2.709 178.154 175.328 0.196 0.000 1.090 58 H CA 1.789 57.988 56.048 0.253 0.000 1.327 58 H CB -0.578 29.471 29.762 0.478 0.000 1.383 58 H HN 0.238 nan 8.280 nan 0.000 0.508 59 G N 0.337 109.205 108.800 0.113 0.000 2.450 59 G HA2 -0.344 3.617 3.960 0.001 0.000 0.220 59 G HA3 -0.344 3.617 3.960 0.001 0.000 0.220 59 G C 1.706 176.618 174.900 0.021 0.000 1.130 59 G CA 0.936 46.065 45.100 0.049 0.000 0.760 59 G HN 0.482 nan 8.290 nan 0.000 0.557 60 K N 0.585 121.002 120.400 0.029 0.000 2.057 60 K HA -0.030 4.290 4.320 0.001 0.000 0.206 60 K C 2.413 179.028 176.600 0.024 0.000 1.050 60 K CA 1.156 57.460 56.287 0.028 0.000 0.935 60 K CB -0.167 32.350 32.500 0.028 0.000 0.715 60 K HN 0.212 nan 8.250 nan 0.000 0.439 61 K N 0.311 120.707 120.400 -0.007 0.000 2.057 61 K HA -0.083 4.237 4.320 0.001 0.000 0.206 61 K C 2.037 178.624 176.600 -0.022 0.000 1.050 61 K CA 1.353 57.636 56.287 -0.007 0.000 0.935 61 K CB -0.051 32.448 32.500 -0.001 0.000 0.715 61 K HN -0.002 nan 8.250 nan 0.000 0.439 62 V N 1.524 121.377 119.914 -0.102 0.000 2.427 62 V HA -0.234 3.887 4.120 0.001 0.000 0.248 62 V C 2.369 178.505 176.094 0.069 0.000 1.051 62 V CA 1.928 64.207 62.300 -0.036 0.000 1.048 62 V CB -0.599 31.183 31.823 -0.069 0.000 0.666 62 V HN 0.341 nan 8.190 nan 0.000 0.456 63 A N 0.071 122.954 122.820 0.107 0.000 1.877 63 A HA -0.242 4.078 4.320 0.001 0.000 0.216 63 A C 1.999 179.728 177.584 0.241 0.000 1.186 63 A CA 2.013 54.189 52.037 0.232 0.000 0.620 63 A CB -0.650 18.456 19.000 0.177 0.000 0.822 63 A HN 0.522 nan 8.150 nan 0.000 0.443 64 D N 0.148 120.636 120.400 0.147 0.000 2.144 64 D HA -0.057 4.583 4.640 0.001 0.000 0.199 64 D C 2.169 178.531 176.300 0.104 0.000 0.984 64 D CA 1.474 55.552 54.000 0.130 0.000 0.834 64 D CB -0.445 40.408 40.800 0.087 0.000 0.955 64 D HN 0.435 nan 8.370 nan 0.000 0.465 65 A N 0.491 123.357 122.820 0.076 0.000 1.933 65 A HA -0.101 4.219 4.320 0.001 0.000 0.218 65 A C 2.349 179.941 177.584 0.014 0.000 1.175 65 A CA 0.840 52.905 52.037 0.046 0.000 0.628 65 A CB -0.675 18.349 19.000 0.041 0.000 0.814 65 A HN 0.209 nan 8.150 nan 0.000 0.444 66 L N -0.926 120.296 121.223 -0.003 0.000 2.156 66 L HA -0.108 4.232 4.340 0.001 0.000 0.208 66 L C 2.703 179.393 176.870 -0.300 0.000 1.095 66 L CA 1.508 56.258 54.840 -0.150 0.000 0.770 66 L CB -0.618 41.301 42.059 -0.235 0.000 0.914 66 L HN 0.331 nan 8.230 nan 0.000 0.439 67 T N -0.695 113.808 114.554 -0.085 0.000 2.746 67 T HA -0.183 4.167 4.350 0.001 0.000 0.267 67 T C 1.689 176.397 174.700 0.014 0.000 1.039 67 T CA 1.672 63.782 62.100 0.016 0.000 1.142 67 T CB -0.279 68.788 68.868 0.333 0.000 0.866 67 T HN 0.262 nan 8.240 nan 0.000 0.444 68 N N 1.348 120.092 118.700 0.074 0.000 2.188 68 N HA -0.009 4.732 4.740 0.001 0.000 0.184 68 N C 1.870 177.508 175.510 0.214 0.000 1.018 68 N CA 1.349 54.494 53.050 0.159 0.000 0.858 68 N CB -0.402 38.155 38.487 0.117 0.000 0.989 68 N HN 0.357 nan 8.380 nan 0.000 0.426 69 A N -0.125 122.751 122.820 0.094 0.000 1.898 69 A HA -0.046 4.275 4.320 0.001 0.000 0.216 69 A C 2.379 180.069 177.584 0.177 0.000 1.181 69 A CA 1.503 53.617 52.037 0.128 0.000 0.620 69 A CB -0.827 18.215 19.000 0.071 0.000 0.819 69 A HN 0.165 nan 8.150 nan 0.000 0.442 70 V N -0.140 119.795 119.914 0.035 0.000 2.407 70 V HA -0.228 3.893 4.120 0.001 0.000 0.248 70 V C 2.960 179.019 176.094 -0.059 0.000 1.055 70 V CA 1.833 64.056 62.300 -0.129 0.000 1.049 70 V CB -1.112 30.481 31.823 -0.382 0.000 0.662 70 V HN 0.597 nan 8.190 nan 0.000 0.455 71 A N -0.983 121.817 122.820 -0.033 0.000 2.121 71 A HA -0.146 4.174 4.320 0.001 0.000 0.218 71 A C 1.425 178.823 177.584 -0.309 0.000 1.154 71 A CA 1.337 53.288 52.037 -0.145 0.000 0.679 71 A CB -0.523 18.385 19.000 -0.152 0.000 0.795 71 A HN 0.752 nan 8.150 nan 0.000 0.458 72 H N -2.230 116.847 119.070 0.012 0.000 2.562 72 H HA 0.276 4.832 4.556 -0.001 0.000 0.249 72 H C 0.992 176.338 175.328 0.031 0.000 1.195 72 H CA 0.055 56.113 56.048 0.017 0.000 0.938 72 H CB 0.483 30.254 29.762 0.014 0.000 1.891 72 H HN 0.110 nan 8.280 nan 0.000 0.595 73 V N 0.201 120.178 119.914 0.105 0.000 2.828 73 V HA -0.225 3.896 4.120 0.001 0.000 0.260 73 V C 1.237 177.384 176.094 0.088 0.000 1.101 73 V CA 2.107 64.478 62.300 0.119 0.000 1.123 73 V CB 0.006 31.871 31.823 0.070 0.000 0.704 73 V HN 0.586 nan 8.190 nan 0.000 0.493 74 D N -0.402 120.037 120.400 0.066 0.000 2.234 74 D HA -0.023 4.618 4.640 0.001 0.000 0.205 74 D C 0.616 176.948 176.300 0.053 0.000 0.962 74 D CA 1.117 55.146 54.000 0.049 0.000 0.855 74 D CB 0.208 41.027 40.800 0.032 0.000 0.951 74 D HN 0.533 nan 8.370 nan 0.000 0.500 75 D N -0.360 120.086 120.400 0.077 0.000 2.846 75 D HA 0.150 4.790 4.640 0.001 0.000 0.279 75 D C 1.141 177.473 176.300 0.052 0.000 1.222 75 D CA -0.117 53.917 54.000 0.057 0.000 0.769 75 D CB 0.153 40.987 40.800 0.057 0.000 1.299 75 D HN -0.186 nan 8.370 nan 0.000 0.537 76 M N 0.247 119.870 119.600 0.039 0.000 2.117 76 M HA -0.013 4.468 4.480 0.001 0.000 0.262 76 M C -0.802 175.477 176.300 -0.035 0.000 1.065 76 M CA 1.547 56.851 55.300 0.007 0.000 1.114 76 M CB -1.080 31.513 32.600 -0.012 0.000 1.361 76 M HN 0.159 nan 8.290 nan 0.000 0.408 77 P HA -0.155 nan 4.420 nan 0.000 0.217 77 P C 0.792 178.069 177.300 -0.037 0.000 1.151 77 P CA 1.307 64.384 63.100 -0.039 0.000 0.849 77 P CB -0.170 31.513 31.700 -0.028 0.000 0.787 78 N N -1.620 117.060 118.700 -0.034 0.000 2.424 78 N HA 0.048 4.788 4.740 0.001 0.000 0.178 78 N C 1.423 176.881 175.510 -0.086 0.000 1.060 78 N CA 0.830 53.855 53.050 -0.041 0.000 0.901 78 N CB -0.307 38.167 38.487 -0.022 0.000 0.979 78 N HN 0.084 nan 8.380 nan 0.000 0.451 79 A N -0.423 122.319 122.820 -0.130 0.000 2.095 79 A HA 0.150 4.470 4.320 0.001 0.000 0.212 79 A C 1.245 178.734 177.584 -0.158 0.000 1.162 79 A CA 0.485 52.367 52.037 -0.257 0.000 0.753 79 A CB 0.233 18.960 19.000 -0.455 0.000 0.840 79 A HN 0.073 nan 8.150 nan 0.000 0.468 80 L N -0.592 120.575 121.223 -0.093 0.000 2.910 80 L HA 0.298 4.638 4.340 0.001 0.000 0.252 80 L C 1.916 178.768 176.870 -0.029 0.000 1.195 80 L CA 0.488 55.293 54.840 -0.058 0.000 1.003 80 L CB -0.562 41.455 42.059 -0.069 0.000 1.328 80 L HN 0.298 nan 8.230 nan 0.000 0.540 81 S N 0.682 116.365 115.700 -0.029 0.000 2.365 81 S HA -0.266 4.205 4.470 0.001 0.000 0.221 81 S C 2.214 176.827 174.600 0.021 0.000 1.037 81 S CA 1.911 60.108 58.200 -0.006 0.000 1.060 81 S CB 0.110 63.304 63.200 -0.011 0.000 0.974 81 S HN 0.532 nan 8.310 nan 0.000 0.427 82 A N 0.965 123.798 122.820 0.022 0.000 1.908 82 A HA -0.027 4.293 4.320 0.001 0.000 0.218 82 A C 2.225 179.853 177.584 0.074 0.000 1.181 82 A CA 1.476 53.539 52.037 0.042 0.000 0.627 82 A CB -0.769 18.251 19.000 0.033 0.000 0.818 82 A HN 0.566 nan 8.150 nan 0.000 0.445 83 L N -0.458 120.817 121.223 0.087 0.000 2.093 83 L HA -0.139 4.201 4.340 0.001 0.000 0.208 83 L C 2.810 179.820 176.870 0.233 0.000 1.085 83 L CA 1.365 56.308 54.840 0.172 0.000 0.755 83 L CB -0.341 41.799 42.059 0.135 0.000 0.904 83 L HN 0.364 nan 8.230 nan 0.000 0.435 84 S N -0.442 115.324 115.700 0.110 0.000 2.368 84 S HA -0.238 4.232 4.470 0.001 0.000 0.225 84 S C 1.544 176.201 174.600 0.095 0.000 1.030 84 S CA 1.671 59.923 58.200 0.088 0.000 0.999 84 S CB -0.274 62.938 63.200 0.020 0.000 0.844 84 S HN 0.483 nan 8.310 nan 0.000 0.459 85 D N 1.009 121.459 120.400 0.083 0.000 2.117 85 D HA -0.058 4.582 4.640 0.001 0.000 0.198 85 D C 1.975 178.306 176.300 0.051 0.000 0.982 85 D CA 0.582 54.636 54.000 0.090 0.000 0.828 85 D CB -0.148 40.730 40.800 0.129 0.000 0.967 85 D HN 0.090 nan 8.370 nan 0.000 0.464 86 L N 0.388 121.653 121.223 0.070 0.000 1.971 86 L HA -0.227 4.113 4.340 0.001 0.000 0.215 86 L C 2.111 178.918 176.870 -0.105 0.000 1.072 86 L CA 2.050 56.889 54.840 -0.002 0.000 0.758 86 L CB -1.175 40.893 42.059 0.016 0.000 0.889 86 L HN 0.324 nan 8.230 nan 0.000 0.433 87 H N -0.894 118.185 119.070 0.014 0.000 2.423 87 H HA -0.018 4.539 4.556 0.001 0.000 0.297 87 H C 2.073 177.283 175.328 -0.196 0.000 1.075 87 H CA 1.339 57.413 56.048 0.043 0.000 1.342 87 H CB -0.081 29.845 29.762 0.273 0.000 1.395 87 H HN 0.441 nan 8.280 nan 0.000 0.530 88 A N -0.014 122.631 122.820 -0.292 0.000 1.930 88 A HA -0.104 4.216 4.320 0.001 0.000 0.215 88 A C 1.312 178.330 177.584 -0.942 0.000 1.176 88 A CA 1.374 52.816 52.037 -0.992 0.000 0.632 88 A CB -0.003 18.493 19.000 -0.840 0.000 0.819 88 A HN 0.456 nan 8.150 nan 0.000 0.445 89 H N -2.377 116.564 119.070 -0.215 0.000 3.046 89 H HA 0.245 4.801 4.556 -0.000 0.000 0.262 89 H C 1.556 176.813 175.328 -0.118 0.000 1.044 89 H CA 0.857 56.813 56.048 -0.154 0.000 1.209 89 H CB 0.567 30.270 29.762 -0.099 0.000 1.507 89 H HN 0.547 nan 8.280 nan 0.000 0.507 90 K N 0.754 121.126 120.400 -0.047 0.000 2.309 90 K HA 0.182 4.502 4.320 0.001 0.000 0.210 90 K C 1.727 178.271 176.600 -0.094 0.000 1.114 90 K CA 0.073 56.326 56.287 -0.056 0.000 0.912 90 K CB 0.458 32.925 32.500 -0.056 0.000 1.198 90 K HN -0.038 nan 8.250 nan 0.000 0.471 91 L N 0.730 121.864 121.223 -0.148 0.000 2.109 91 L HA 0.076 4.416 4.340 0.001 0.000 0.207 91 L C 0.359 177.186 176.870 -0.072 0.000 1.086 91 L CA 0.492 55.241 54.840 -0.151 0.000 0.760 91 L CB -0.271 41.613 42.059 -0.292 0.000 0.910 91 L HN 0.206 nan 8.230 nan 0.000 0.437 92 R N -0.301 120.132 120.500 -0.112 0.000 3.322 92 R HA -0.135 4.206 4.340 0.001 0.000 0.253 92 R C -0.762 175.607 176.300 0.114 0.000 0.987 92 R CA 0.078 56.128 56.100 -0.083 0.000 0.666 92 R CB -2.199 28.073 30.300 -0.046 0.000 1.072 92 R HN 0.055 nan 8.270 nan 0.000 0.447 93 V N 1.053 121.038 119.914 0.118 0.000 2.470 93 V HA 0.015 4.136 4.120 0.001 0.000 0.276 93 V C 1.154 177.390 176.094 0.237 0.000 1.040 93 V CA -0.348 61.890 62.300 -0.104 0.000 1.008 93 V CB 1.163 32.757 31.823 -0.383 0.000 0.990 93 V HN 0.283 nan 8.190 nan 0.000 0.477 94 D N 6.792 127.319 120.400 0.212 0.000 2.533 94 D HA 0.003 4.644 4.640 0.001 0.000 0.236 94 D C -1.493 174.919 176.300 0.186 0.000 1.137 94 D CA -1.031 53.117 54.000 0.247 0.000 0.867 94 D CB 1.790 42.729 40.800 0.231 0.000 1.170 94 D HN 0.265 nan 8.370 nan 0.000 0.474 95 P HA -0.189 nan 4.420 nan 0.000 0.217 95 P C 1.527 178.915 177.300 0.147 0.000 1.148 95 P CA 0.451 63.587 63.100 0.060 0.000 0.834 95 P CB 0.213 31.796 31.700 -0.195 0.000 0.783 96 V N -0.303 119.653 119.914 0.069 0.000 2.568 96 V HA -0.294 3.826 4.120 0.001 0.000 0.253 96 V C 1.547 177.641 176.094 0.001 0.000 1.072 96 V CA 2.231 64.548 62.300 0.028 0.000 1.084 96 V CB -1.191 30.644 31.823 0.020 0.000 0.676 96 V HN 0.135 nan 8.190 nan 0.000 0.469 97 N N -0.586 118.106 118.700 -0.013 0.000 2.331 97 N HA -0.045 4.696 4.740 0.001 0.000 0.180 97 N C 1.475 176.860 175.510 -0.208 0.000 1.019 97 N CA 1.332 54.300 53.050 -0.136 0.000 0.881 97 N CB -0.265 38.093 38.487 -0.215 0.000 0.972 97 N HN 0.550 nan 8.380 nan 0.000 0.435 98 F N 1.402 121.284 119.950 -0.113 0.000 2.216 98 F HA -0.056 4.472 4.527 0.002 0.000 0.300 98 F C 1.982 177.722 175.800 -0.100 0.000 1.085 98 F CA 0.957 58.888 58.000 -0.114 0.000 1.326 98 F CB -0.115 38.794 39.000 -0.152 0.000 1.027 98 F HN -0.037 nan 8.300 nan 0.000 0.497 99 K N 0.231 120.660 120.400 0.049 0.000 2.148 99 K HA -0.097 4.223 4.320 0.001 0.000 0.204 99 K C 1.965 178.527 176.600 -0.063 0.000 1.050 99 K CA 1.111 57.392 56.287 -0.011 0.000 0.942 99 K CB -0.330 32.139 32.500 -0.052 0.000 0.724 99 K HN 0.305 nan 8.250 nan 0.000 0.446 100 L N 0.470 121.593 121.223 -0.168 0.000 2.056 100 L HA -0.156 4.185 4.340 0.001 0.000 0.207 100 L C 2.385 179.216 176.870 -0.065 0.000 1.078 100 L CA 0.496 55.157 54.840 -0.299 0.000 0.749 100 L CB -0.460 41.317 42.059 -0.471 0.000 0.901 100 L HN 0.143 nan 8.230 nan 0.000 0.433 101 L N -0.400 120.788 121.223 -0.059 0.000 2.056 101 L HA -0.122 4.218 4.340 0.001 0.000 0.207 101 L C 2.587 179.478 176.870 0.033 0.000 1.078 101 L CA 1.695 56.520 54.840 -0.025 0.000 0.749 101 L CB -0.575 41.440 42.059 -0.073 0.000 0.901 101 L HN 0.076 nan 8.230 nan 0.000 0.433 102 S N -1.197 114.535 115.700 0.054 0.000 2.370 102 S HA -0.276 4.194 4.470 0.001 0.000 0.226 102 S C 1.948 176.628 174.600 0.133 0.000 1.033 102 S CA 1.477 59.732 58.200 0.091 0.000 1.011 102 S CB -0.661 62.589 63.200 0.084 0.000 0.852 102 S HN 0.744 nan 8.310 nan 0.000 0.457 103 H N 0.784 119.885 119.070 0.052 0.000 2.321 103 H HA -0.056 4.500 4.556 0.000 0.000 0.300 103 H C 2.096 177.486 175.328 0.103 0.000 1.087 103 H CA 1.655 57.757 56.048 0.089 0.000 1.319 103 H CB -0.841 28.974 29.762 0.087 0.000 1.379 103 H HN 0.372 nan 8.280 nan 0.000 0.501 104 C N 0.043 119.329 119.300 -0.023 0.000 2.432 104 C HA -0.020 4.440 4.460 0.001 0.000 0.280 104 C C 2.976 177.921 174.990 -0.075 0.000 1.353 104 C CA 0.687 59.653 59.018 -0.086 0.000 1.766 104 C CB -1.146 26.612 27.740 0.029 0.000 1.924 104 C HN 0.541 nan 8.230 nan 0.000 0.509 105 L N -0.113 121.110 121.223 0.000 0.000 2.109 105 L HA -0.105 4.235 4.340 0.001 0.000 0.207 105 L C 2.555 179.449 176.870 0.039 0.000 1.086 105 L CA 1.204 56.080 54.840 0.059 0.000 0.760 105 L CB -0.424 41.718 42.059 0.137 0.000 0.910 105 L HN 0.363 nan 8.230 nan 0.000 0.437 106 L N -1.105 120.133 121.223 0.025 0.000 2.056 106 L HA -0.197 4.144 4.340 0.001 0.000 0.207 106 L C 2.493 179.237 176.870 -0.210 0.000 1.078 106 L CA 0.934 55.785 54.840 0.017 0.000 0.749 106 L CB -0.399 41.727 42.059 0.113 0.000 0.901 106 L HN 0.082 nan 8.230 nan 0.000 0.433 107 V N -0.623 119.132 119.914 -0.265 0.000 2.343 107 V HA -0.278 3.843 4.120 0.001 0.000 0.247 107 V C 2.529 178.439 176.094 -0.306 0.000 1.051 107 V CA 2.297 64.404 62.300 -0.322 0.000 1.036 107 V CB -0.786 30.844 31.823 -0.322 0.000 0.654 107 V HN 0.481 nan 8.190 nan 0.000 0.451 108 T N 0.290 114.714 114.554 -0.216 0.000 2.746 108 T HA -0.138 4.212 4.350 0.001 0.000 0.267 108 T C 1.872 176.432 174.700 -0.232 0.000 1.039 108 T CA 1.281 63.275 62.100 -0.177 0.000 1.142 108 T CB -0.287 68.516 68.868 -0.108 0.000 0.866 108 T HN 0.149 nan 8.240 nan 0.000 0.444 109 L N 1.191 122.271 121.223 -0.239 0.000 2.056 109 L HA 0.122 4.462 4.340 0.001 0.000 0.207 109 L C 2.784 179.364 176.870 -0.483 0.000 1.078 109 L CA 1.498 56.197 54.840 -0.234 0.000 0.749 109 L CB -1.373 40.680 42.059 -0.011 0.000 0.901 109 L HN 0.242 nan 8.230 nan 0.000 0.433 110 A N -0.807 121.457 122.820 -0.926 0.000 1.908 110 A HA -0.169 4.151 4.320 0.001 0.000 0.218 110 A C 2.420 179.656 177.584 -0.581 0.000 1.181 110 A CA 1.811 53.087 52.037 -1.268 0.000 0.627 110 A CB -0.875 17.335 19.000 -1.316 0.000 0.818 110 A HN 0.408 nan 8.150 nan 0.000 0.445 111 A N -1.889 120.650 122.820 -0.469 0.000 2.015 111 A HA -0.116 4.204 4.320 0.001 0.000 0.219 111 A C 1.947 179.218 177.584 -0.522 0.000 1.163 111 A CA 1.425 53.198 52.037 -0.440 0.000 0.646 111 A CB -0.630 18.098 19.000 -0.453 0.000 0.806 111 A HN 0.699 nan 8.150 nan 0.000 0.448 112 H N -1.469 117.373 119.070 -0.380 0.000 2.639 112 H HA 0.283 4.839 4.556 0.001 0.000 0.267 112 H C -0.074 175.138 175.328 -0.194 0.000 0.958 112 H CA 0.302 56.146 56.048 -0.340 0.000 1.221 112 H CB 0.331 29.711 29.762 -0.635 0.000 1.446 112 H HN 0.311 nan 8.280 nan 0.000 0.512 113 L N 3.716 124.899 121.223 -0.067 0.000 2.603 113 L HA 0.197 4.538 4.340 0.001 0.000 0.242 113 L C -1.547 175.346 176.870 0.038 0.000 1.169 113 L CA -1.422 53.429 54.840 0.019 0.000 1.029 113 L CB 1.107 43.223 42.059 0.096 0.000 1.361 113 L HN -0.038 nan 8.230 nan 0.000 0.439 114 P HA -0.197 nan 4.420 nan 0.000 0.216 114 P C 1.418 178.756 177.300 0.065 0.000 1.153 114 P CA 1.413 64.526 63.100 0.022 0.000 0.848 114 P CB 0.560 32.253 31.700 -0.011 0.000 0.787 115 A N 1.396 124.248 122.820 0.053 0.000 1.873 115 A HA -0.140 4.181 4.320 0.001 0.000 0.215 115 A C 2.046 179.674 177.584 0.073 0.000 1.186 115 A CA 1.610 53.680 52.037 0.054 0.000 0.616 115 A CB -0.949 18.073 19.000 0.037 0.000 0.823 115 A HN 0.282 nan 8.150 nan 0.000 0.442 116 E N -1.182 119.074 120.200 0.093 0.000 2.489 116 E HA 0.015 4.365 4.350 0.001 0.000 0.193 116 E C 0.069 176.751 176.600 0.137 0.000 1.057 116 E CA -0.191 56.268 56.400 0.098 0.000 0.866 116 E CB -0.402 29.350 29.700 0.086 0.000 0.916 116 E HN 0.469 nan 8.360 nan 0.000 0.500 117 F N 4.138 124.099 119.950 0.019 0.000 2.669 117 F HA 0.109 4.636 4.527 0.001 0.000 0.353 117 F C 0.382 176.210 175.800 0.046 0.000 1.192 117 F CA -0.426 57.588 58.000 0.022 0.000 1.317 117 F CB -0.317 38.673 39.000 -0.017 0.000 1.652 117 F HN -0.179 nan 8.300 nan 0.000 0.608 118 T N -0.001 114.500 114.554 -0.088 0.000 2.828 118 T HA 0.245 4.596 4.350 0.001 0.000 0.290 118 T C -1.542 173.071 174.700 -0.145 0.000 1.019 118 T CA -1.630 60.429 62.100 -0.068 0.000 1.031 118 T CB 1.337 70.185 68.868 -0.034 0.000 1.001 118 T HN 0.071 nan 8.240 nan 0.000 0.531 119 P HA -0.102 nan 4.420 nan 0.000 0.216 119 P C 1.656 178.890 177.300 -0.110 0.000 1.153 119 P CA 1.715 64.769 63.100 -0.077 0.000 0.858 119 P CB -0.288 31.384 31.700 -0.047 0.000 0.789 120 A N -0.842 121.929 122.820 -0.083 0.000 1.898 120 A HA -0.143 4.177 4.320 0.001 0.000 0.216 120 A C 2.328 179.868 177.584 -0.073 0.000 1.181 120 A CA 1.732 53.728 52.037 -0.069 0.000 0.620 120 A CB -1.635 17.338 19.000 -0.044 0.000 0.819 120 A HN 0.031 nan 8.150 nan 0.000 0.442 121 V N -0.310 119.546 119.914 -0.096 0.000 2.407 121 V HA -0.296 3.825 4.120 0.001 0.000 0.248 121 V C 2.402 178.419 176.094 -0.128 0.000 1.055 121 V CA 2.262 64.507 62.300 -0.093 0.000 1.049 121 V CB -1.089 30.680 31.823 -0.091 0.000 0.662 121 V HN 0.855 nan 8.190 nan 0.000 0.455 122 H N 0.144 118.944 119.070 -0.450 0.000 2.353 122 H HA -0.165 4.392 4.556 0.000 0.000 0.300 122 H C 2.251 177.484 175.328 -0.159 0.000 1.090 122 H CA 1.351 57.084 56.048 -0.525 0.000 1.327 122 H CB 0.130 29.494 29.762 -0.663 0.000 1.383 122 H HN 0.426 nan 8.280 nan 0.000 0.508 123 A N 0.083 122.867 122.820 -0.060 0.000 1.898 123 A HA -0.144 4.176 4.320 0.001 0.000 0.216 123 A C 2.586 180.185 177.584 0.026 0.000 1.181 123 A CA 1.612 53.614 52.037 -0.059 0.000 0.620 123 A CB -0.722 18.224 19.000 -0.089 0.000 0.819 123 A HN 0.475 nan 8.150 nan 0.000 0.442 124 S N -0.072 115.644 115.700 0.026 0.000 2.356 124 S HA -0.103 4.367 4.470 0.001 0.000 0.223 124 S C 1.842 176.517 174.600 0.124 0.000 1.032 124 S CA 1.495 59.727 58.200 0.054 0.000 1.005 124 S CB -0.472 62.741 63.200 0.021 0.000 0.867 124 S HN 0.495 nan 8.310 nan 0.000 0.449 125 L N 0.984 122.293 121.223 0.143 0.000 2.046 125 L HA -0.166 4.175 4.340 0.001 0.000 0.208 125 L C 2.345 179.384 176.870 0.283 0.000 1.077 125 L CA 1.482 56.466 54.840 0.240 0.000 0.747 125 L CB -0.523 41.692 42.059 0.261 0.000 0.896 125 L HN 0.273 nan 8.230 nan 0.000 0.432 126 D N -0.089 120.456 120.400 0.240 0.000 2.117 126 D HA -0.177 4.463 4.640 0.001 0.000 0.198 126 D C 2.187 178.571 176.300 0.139 0.000 0.982 126 D CA 1.175 55.299 54.000 0.207 0.000 0.828 126 D CB 0.199 41.121 40.800 0.203 0.000 0.967 126 D HN 0.111 nan 8.370 nan 0.000 0.464 127 K N -0.718 119.757 120.400 0.125 0.000 2.057 127 K HA -0.123 4.197 4.320 0.001 0.000 0.207 127 K C 2.007 178.672 176.600 0.109 0.000 1.049 127 K CA 0.836 57.177 56.287 0.089 0.000 0.931 127 K CB -0.304 32.241 32.500 0.075 0.000 0.714 127 K HN 0.206 nan 8.250 nan 0.000 0.440 128 F N 2.000 121.956 119.950 0.011 0.000 2.102 128 F HA -0.162 4.365 4.527 -0.001 0.000 0.298 128 F C 1.746 177.535 175.800 -0.017 0.000 1.105 128 F CA 1.327 59.322 58.000 -0.009 0.000 1.239 128 F CB -0.283 38.712 39.000 -0.008 0.000 0.991 128 F HN -0.118 nan 8.300 nan 0.000 0.474 129 L N -0.028 121.145 121.223 -0.082 0.000 2.083 129 L HA -0.182 4.158 4.340 0.001 0.000 0.209 129 L C 2.786 179.554 176.870 -0.170 0.000 1.083 129 L CA 1.110 55.841 54.840 -0.182 0.000 0.752 129 L CB -1.193 40.891 42.059 0.042 0.000 0.899 129 L HN 0.284 nan 8.230 nan 0.000 0.433 130 A N -0.739 122.027 122.820 -0.090 0.000 1.930 130 A HA -0.167 4.154 4.320 0.001 0.000 0.217 130 A C 2.506 179.998 177.584 -0.153 0.000 1.175 130 A CA 1.951 53.934 52.037 -0.091 0.000 0.627 130 A CB -0.473 18.501 19.000 -0.044 0.000 0.815 130 A HN 0.364 nan 8.150 nan 0.000 0.443 131 S N -0.393 115.200 115.700 -0.178 0.000 2.368 131 S HA -0.114 4.357 4.470 0.001 0.000 0.224 131 S C 1.906 176.344 174.600 -0.269 0.000 1.029 131 S CA 1.346 59.431 58.200 -0.192 0.000 0.988 131 S CB -0.452 62.660 63.200 -0.146 0.000 0.838 131 S HN 0.343 nan 8.310 nan 0.000 0.462 132 V N 1.958 121.629 119.914 -0.406 0.000 2.287 132 V HA -0.180 3.940 4.120 0.001 0.000 0.248 132 V C 2.379 178.290 176.094 -0.306 0.000 1.053 132 V CA 2.017 64.079 62.300 -0.397 0.000 1.027 132 V CB -0.948 30.557 31.823 -0.531 0.000 0.646 132 V HN 0.439 nan 8.190 nan 0.000 0.447 133 S N -0.692 114.838 115.700 -0.284 0.000 2.402 133 S HA -0.178 4.292 4.470 0.001 0.000 0.229 133 S C 2.033 176.351 174.600 -0.469 0.000 1.021 133 S CA 1.723 59.703 58.200 -0.368 0.000 0.974 133 S CB -0.348 62.730 63.200 -0.203 0.000 0.800 133 S HN 0.669 nan 8.310 nan 0.000 0.484 134 T N 1.978 116.342 114.554 -0.317 0.000 2.812 134 T HA -0.005 4.345 4.350 0.001 0.000 0.264 134 T C 1.942 176.487 174.700 -0.259 0.000 1.042 134 T CA 0.939 62.875 62.100 -0.274 0.000 1.140 134 T CB -0.269 68.488 68.868 -0.185 0.000 0.870 134 T HN 0.184 nan 8.240 nan 0.000 0.445 135 V N 1.611 121.385 119.914 -0.233 0.000 2.358 135 V HA -0.067 4.053 4.120 0.001 0.000 0.246 135 V C 2.403 178.376 176.094 -0.201 0.000 1.047 135 V CA 1.390 63.582 62.300 -0.180 0.000 1.035 135 V CB -0.578 31.152 31.823 -0.155 0.000 0.658 135 V HN 0.453 nan 8.190 nan 0.000 0.452 136 L N 0.564 121.608 121.223 -0.299 0.000 2.291 136 L HA -0.077 4.263 4.340 0.001 0.000 0.214 136 L C 2.163 178.831 176.870 -0.337 0.000 1.120 136 L CA 1.773 56.424 54.840 -0.315 0.000 0.799 136 L CB -0.700 41.109 42.059 -0.415 0.000 0.925 136 L HN 0.566 nan 8.230 nan 0.000 0.446 137 T N -5.167 109.070 114.554 -0.529 0.000 3.134 137 T HA 0.058 4.408 4.350 0.001 0.000 0.260 137 T C 1.607 176.152 174.700 -0.258 0.000 1.027 137 T CA 0.334 62.070 62.100 -0.606 0.000 0.913 137 T CB 0.143 68.400 68.868 -1.019 0.000 1.046 137 T HN 0.275 nan 8.240 nan 0.000 0.553 138 S N 1.838 117.455 115.700 -0.138 0.000 2.481 138 S HA 0.044 4.514 4.470 0.001 0.000 0.231 138 S C 1.474 176.084 174.600 0.017 0.000 0.996 138 S CA 0.127 58.287 58.200 -0.068 0.000 0.942 138 S CB -0.389 62.768 63.200 -0.073 0.000 0.768 138 S HN 0.593 nan 8.310 nan 0.000 0.520 139 K N -0.470 119.975 120.400 0.076 0.000 2.399 139 K HA 0.277 4.598 4.320 0.001 0.000 0.204 139 K C 0.298 176.932 176.600 0.057 0.000 1.023 139 K CA -0.260 56.073 56.287 0.077 0.000 1.127 139 K CB -0.006 32.532 32.500 0.063 0.000 0.856 139 K HN 0.199 nan 8.250 nan 0.000 0.514 140 Y N 2.232 122.456 120.300 -0.127 0.000 2.315 140 Y HA -0.206 4.344 4.550 -0.000 0.000 0.288 140 Y C 0.943 176.828 175.900 -0.026 0.000 1.154 140 Y CA 0.924 58.952 58.100 -0.120 0.000 1.229 140 Y CB -0.018 38.391 38.460 -0.086 0.000 0.980 140 Y HN 0.161 nan 8.280 nan 0.000 0.540 141 R N 0.000 120.588 120.500 0.146 0.000 2.786 141 R HA 0.000 4.340 4.340 0.001 0.000 0.208 141 R CA 0.000 56.165 56.100 0.109 0.000 0.921 141 R CB 0.000 30.357 30.300 0.096 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535