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 1y4f_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 0.000 176.100 176.094 0.009 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 2 L N 4.131 125.367 121.223 0.022 0.000 2.367 2 L HA 0.500 4.847 4.340 0.012 0.000 0.275 2 L C 0.895 177.775 176.870 0.018 0.000 1.129 2 L CA 0.280 55.139 54.840 0.032 0.000 0.839 2 L CB 1.484 43.579 42.059 0.060 0.000 1.133 2 L HN 0.876 nan 8.230 nan 0.000 0.453 3 S N 2.949 118.656 115.700 0.012 0.000 2.669 3 S HA 0.409 4.887 4.470 0.012 0.000 0.270 3 S C -1.911 172.690 174.600 0.001 0.000 1.225 3 S CA -1.241 56.961 58.200 0.004 0.000 0.991 3 S CB 1.359 64.559 63.200 0.000 0.000 0.987 3 S HN 0.361 nan 8.310 nan 0.000 0.552 4 P HA -0.063 nan 4.420 nan 0.000 0.215 4 P C 1.625 178.920 177.300 -0.009 0.000 1.157 4 P CA 2.119 65.216 63.100 -0.006 0.000 0.874 4 P CB -0.312 31.384 31.700 -0.006 0.000 0.790 5 A N -0.317 122.498 122.820 -0.008 0.000 1.933 5 A HA -0.230 4.097 4.320 0.012 0.000 0.218 5 A C 1.994 179.571 177.584 -0.011 0.000 1.175 5 A CA 2.041 54.072 52.037 -0.009 0.000 0.628 5 A CB -1.366 17.629 19.000 -0.009 0.000 0.814 5 A HN 0.114 nan 8.150 nan 0.000 0.444 6 D N -0.002 120.394 120.400 -0.007 0.000 2.084 6 D HA -0.131 4.516 4.640 0.012 0.000 0.194 6 D C 1.921 178.206 176.300 -0.024 0.000 0.990 6 D CA 1.519 55.516 54.000 -0.004 0.000 0.826 6 D CB -0.339 40.471 40.800 0.016 0.000 0.971 6 D HN 0.500 nan 8.370 nan 0.000 0.453 7 K N 0.200 120.585 120.400 -0.025 0.000 2.074 7 K HA -0.106 4.221 4.320 0.012 0.000 0.209 7 K C 2.205 178.770 176.600 -0.057 0.000 1.048 7 K CA 1.383 57.639 56.287 -0.051 0.000 0.926 7 K CB -0.285 32.197 32.500 -0.031 0.000 0.713 7 K HN 0.057 nan 8.250 nan 0.000 0.444 8 T N 1.357 115.891 114.554 -0.033 0.000 2.746 8 T HA -0.095 4.262 4.350 0.012 0.000 0.267 8 T C 1.589 176.276 174.700 -0.022 0.000 1.039 8 T CA 1.309 63.395 62.100 -0.024 0.000 1.142 8 T CB -0.239 68.621 68.868 -0.014 0.000 0.866 8 T HN 0.203 nan 8.240 nan 0.000 0.444 9 N N 0.870 119.556 118.700 -0.023 0.000 2.120 9 N HA -0.051 4.697 4.740 0.012 0.000 0.188 9 N C 1.992 177.490 175.510 -0.019 0.000 1.024 9 N CA 0.745 53.786 53.050 -0.014 0.000 0.852 9 N CB -0.732 37.748 38.487 -0.013 0.000 1.003 9 N HN 0.199 nan 8.380 nan 0.000 0.424 10 V N 1.738 121.607 119.914 -0.074 0.000 2.295 10 V HA -0.203 3.925 4.120 0.012 0.000 0.246 10 V C 2.205 178.247 176.094 -0.086 0.000 1.049 10 V CA 1.502 63.709 62.300 -0.157 0.000 1.024 10 V CB -0.377 31.179 31.823 -0.446 0.000 0.648 10 V HN 0.301 nan 8.190 nan 0.000 0.447 11 K N 0.181 120.533 120.400 -0.081 0.000 2.063 11 K HA -0.184 4.144 4.320 0.012 0.000 0.208 11 K C 2.301 178.934 176.600 0.054 0.000 1.048 11 K CA 1.601 57.884 56.287 -0.007 0.000 0.928 11 K CB -0.444 32.044 32.500 -0.021 0.000 0.713 11 K HN 0.488 nan 8.250 nan 0.000 0.442 12 A N 1.481 124.322 122.820 0.035 0.000 1.855 12 A HA -0.110 4.217 4.320 0.012 0.000 0.215 12 A C 2.396 180.025 177.584 0.075 0.000 1.191 12 A CA 1.854 53.919 52.037 0.045 0.000 0.613 12 A CB -0.779 18.239 19.000 0.029 0.000 0.829 12 A HN 0.337 nan 8.150 nan 0.000 0.442 13 A N -1.588 121.290 122.820 0.097 0.000 1.877 13 A HA -0.205 4.123 4.320 0.012 0.000 0.216 13 A C 2.163 179.852 177.584 0.174 0.000 1.186 13 A CA 1.385 53.505 52.037 0.139 0.000 0.620 13 A CB -0.951 18.153 19.000 0.173 0.000 0.822 13 A HN 0.826 nan 8.150 nan 0.000 0.443 14 W N 0.740 122.043 121.300 0.006 0.000 2.402 14 W HA -0.124 4.544 4.660 0.013 0.000 0.286 14 W C 2.109 178.638 176.519 0.016 0.000 1.221 14 W CA 1.300 58.656 57.345 0.017 0.000 1.257 14 W CB -0.352 29.091 29.460 -0.029 0.000 1.120 14 W HN 0.415 nan 8.180 nan 0.000 0.551 15 G N 1.033 109.899 108.800 0.110 0.000 2.446 15 G HA2 -0.305 3.662 3.960 0.012 0.000 0.217 15 G HA3 -0.305 3.662 3.960 0.012 0.000 0.217 15 G C 1.590 176.460 174.900 -0.050 0.000 1.168 15 G CA 0.908 46.023 45.100 0.025 0.000 0.771 15 G HN 0.076 nan 8.290 nan 0.000 0.551 16 K N 0.252 120.637 120.400 -0.025 0.000 2.209 16 K HA 0.027 4.354 4.320 0.012 0.000 0.204 16 K C 2.580 179.137 176.600 -0.071 0.000 1.048 16 K CA 0.460 56.734 56.287 -0.022 0.000 0.940 16 K CB -0.498 32.020 32.500 0.030 0.000 0.729 16 K HN 0.287 nan 8.250 nan 0.000 0.451 17 V N 0.681 120.484 119.914 -0.186 0.000 2.287 17 V HA -0.232 3.895 4.120 0.012 0.000 0.248 17 V C 1.884 177.750 176.094 -0.379 0.000 1.053 17 V CA 1.978 64.079 62.300 -0.332 0.000 1.027 17 V CB -1.100 30.249 31.823 -0.790 0.000 0.646 17 V HN 0.631 nan 8.190 nan 0.000 0.447 18 G N 0.082 108.660 108.800 -0.370 0.000 2.660 18 G HA2 -0.394 3.573 3.960 0.012 0.000 0.321 18 G HA3 -0.394 3.573 3.960 0.012 0.000 0.321 18 G C 1.125 175.821 174.900 -0.341 0.000 1.246 18 G CA 0.846 45.773 45.100 -0.289 0.000 1.000 18 G HN 1.254 nan 8.290 nan 0.000 0.550 19 A N -0.936 121.644 122.820 -0.400 0.000 2.206 19 A HA 0.236 4.563 4.320 0.012 0.000 0.211 19 A C 1.682 178.973 177.584 -0.488 0.000 1.158 19 A CA 1.780 53.577 52.037 -0.400 0.000 0.761 19 A CB -0.401 18.373 19.000 -0.376 0.000 0.801 19 A HN 0.693 nan 8.150 nan 0.000 0.473 20 H N -0.817 117.976 119.070 -0.461 0.000 2.539 20 H HA 0.309 4.873 4.556 0.012 0.000 0.269 20 H C 2.215 177.025 175.328 -0.863 0.000 0.980 20 H CA 0.470 56.081 56.048 -0.729 0.000 1.152 20 H CB -0.277 28.807 29.762 -1.129 0.000 1.407 20 H HN 0.529 nan 8.280 nan 0.000 0.564 21 A N 1.091 123.610 122.820 -0.502 0.000 1.884 21 A HA -0.211 4.116 4.320 0.012 0.000 0.219 21 A C 2.793 180.285 177.584 -0.153 0.000 1.197 21 A CA 2.044 53.867 52.037 -0.355 0.000 0.637 21 A CB -1.251 17.646 19.000 -0.170 0.000 0.827 21 A HN 0.467 nan 8.150 nan 0.000 0.450 22 G N -0.889 107.847 108.800 -0.108 0.000 2.440 22 G HA2 -0.231 3.736 3.960 0.012 0.000 0.218 22 G HA3 -0.231 3.736 3.960 0.012 0.000 0.218 22 G C 1.428 176.317 174.900 -0.018 0.000 1.154 22 G CA 1.112 46.194 45.100 -0.029 0.000 0.767 22 G HN 0.682 nan 8.290 nan 0.000 0.552 23 E N -0.508 119.647 120.200 -0.074 0.000 2.077 23 E HA -0.145 4.213 4.350 0.012 0.000 0.193 23 E C 2.314 178.988 176.600 0.124 0.000 0.989 23 E CA 1.062 57.458 56.400 -0.007 0.000 0.800 23 E CB -0.200 29.465 29.700 -0.058 0.000 0.746 23 E HN 0.497 nan 8.360 nan 0.000 0.452 24 Y N 0.263 120.503 120.300 -0.101 0.000 2.200 24 Y HA -0.055 4.503 4.550 0.012 0.000 0.290 24 Y C 2.564 178.460 175.900 -0.007 0.000 1.137 24 Y CA 1.023 59.067 58.100 -0.093 0.000 1.163 24 Y CB -1.307 37.072 38.460 -0.134 0.000 0.988 24 Y HN 0.079 nan 8.280 nan 0.000 0.518 25 G N -0.198 108.714 108.800 0.186 0.000 2.440 25 G HA2 -0.244 3.723 3.960 0.012 0.000 0.218 25 G HA3 -0.244 3.723 3.960 0.012 0.000 0.218 25 G C 1.971 176.918 174.900 0.078 0.000 1.154 25 G CA 1.430 46.607 45.100 0.128 0.000 0.767 25 G HN 0.463 nan 8.290 nan 0.000 0.552 26 A N 0.507 123.377 122.820 0.084 0.000 1.898 26 A HA -0.002 4.325 4.320 0.012 0.000 0.216 26 A C 2.162 179.796 177.584 0.084 0.000 1.181 26 A CA 1.979 54.066 52.037 0.084 0.000 0.620 26 A CB -0.444 18.606 19.000 0.084 0.000 0.819 26 A HN 0.490 nan 8.150 nan 0.000 0.442 27 E N -0.089 120.170 120.200 0.098 0.000 2.077 27 E HA -0.125 4.232 4.350 0.012 0.000 0.193 27 E C 2.103 178.719 176.600 0.026 0.000 0.989 27 E CA 0.995 57.446 56.400 0.085 0.000 0.800 27 E CB -0.238 29.528 29.700 0.110 0.000 0.746 27 E HN 0.535 nan 8.360 nan 0.000 0.452 28 A N 0.941 123.771 122.820 0.017 0.000 1.930 28 A HA -0.130 4.198 4.320 0.012 0.000 0.217 28 A C 2.174 179.698 177.584 -0.100 0.000 1.175 28 A CA 0.973 52.993 52.037 -0.028 0.000 0.627 28 A CB -0.559 18.445 19.000 0.007 0.000 0.815 28 A HN 0.291 nan 8.150 nan 0.000 0.443 29 L N -0.894 120.251 121.223 -0.130 0.000 2.017 29 L HA -0.214 4.134 4.340 0.012 0.000 0.208 29 L C 2.672 179.303 176.870 -0.397 0.000 1.073 29 L CA 1.927 56.550 54.840 -0.362 0.000 0.745 29 L CB -0.513 41.416 42.059 -0.216 0.000 0.894 29 L HN 0.612 nan 8.230 nan 0.000 0.432 30 E N 0.403 120.567 120.200 -0.060 0.000 2.058 30 E HA -0.252 4.105 4.350 0.012 0.000 0.194 30 E C 2.346 178.950 176.600 0.007 0.000 0.997 30 E CA 1.276 57.724 56.400 0.079 0.000 0.801 30 E CB 0.067 29.849 29.700 0.137 0.000 0.746 30 E HN 0.318 nan 8.360 nan 0.000 0.450 31 R N -0.022 120.453 120.500 -0.042 0.000 2.091 31 R HA -0.151 4.196 4.340 0.012 0.000 0.238 31 R C 2.592 178.867 176.300 -0.043 0.000 1.136 31 R CA 1.817 57.887 56.100 -0.050 0.000 0.959 31 R CB -0.405 29.859 30.300 -0.059 0.000 0.856 31 R HN 0.367 nan 8.270 nan 0.000 0.437 32 M N 0.086 119.640 119.600 -0.078 0.000 2.086 32 M HA -0.178 4.310 4.480 0.012 0.000 0.261 32 M C 1.428 177.756 176.300 0.047 0.000 1.067 32 M CA 1.813 57.117 55.300 0.006 0.000 1.116 32 M CB -0.046 32.459 32.600 -0.158 0.000 1.348 32 M HN 0.025 nan 8.290 nan 0.000 0.407 33 F N 0.530 120.526 119.950 0.077 0.000 2.216 33 F HA -0.145 4.388 4.527 0.011 0.000 0.300 33 F C 2.098 177.917 175.800 0.031 0.000 1.085 33 F CA 1.132 59.167 58.000 0.058 0.000 1.326 33 F CB -0.967 38.043 39.000 0.016 0.000 1.027 33 F HN 0.169 nan 8.300 nan 0.000 0.497 34 L N -1.665 119.649 121.223 0.151 0.000 2.127 34 L HA -0.106 4.241 4.340 0.012 0.000 0.203 34 L C 2.395 179.223 176.870 -0.069 0.000 1.080 34 L CA 0.881 55.745 54.840 0.040 0.000 0.768 34 L CB -0.548 41.511 42.059 -0.000 0.000 0.924 34 L HN -0.009 nan 8.230 nan 0.000 0.444 35 S N -0.697 114.890 115.700 -0.188 0.000 2.395 35 S HA 0.041 4.518 4.470 0.012 0.000 0.225 35 S C 0.261 174.435 174.600 -0.710 0.000 1.027 35 S CA 0.809 58.680 58.200 -0.547 0.000 0.965 35 S CB 0.074 62.768 63.200 -0.843 0.000 0.812 35 S HN 0.182 nan 8.310 nan 0.000 0.482 36 F N 0.755 120.753 119.950 0.081 0.000 2.550 36 F HA 0.403 4.937 4.527 0.012 0.000 0.348 36 F C -2.349 173.531 175.800 0.134 0.000 1.219 36 F CA -2.429 55.626 58.000 0.091 0.000 1.203 36 F CB 1.051 40.099 39.000 0.081 0.000 1.436 36 F HN -0.043 nan 8.300 nan 0.000 0.541 37 P HA -0.141 nan 4.420 nan 0.000 0.221 37 P C 1.724 179.148 177.300 0.207 0.000 1.145 37 P CA 1.434 64.653 63.100 0.200 0.000 0.795 37 P CB -0.163 31.607 31.700 0.117 0.000 0.775 38 T N -3.644 111.037 114.554 0.211 0.000 2.929 38 T HA -0.147 4.210 4.350 0.012 0.000 0.271 38 T C 1.654 176.501 174.700 0.245 0.000 1.085 38 T CA 1.814 64.022 62.100 0.179 0.000 1.125 38 T CB -1.753 67.208 68.868 0.155 0.000 0.874 38 T HN 0.246 nan 8.240 nan 0.000 0.494 39 T N 0.103 114.864 114.554 0.345 0.000 3.007 39 T HA 0.048 4.405 4.350 0.012 0.000 0.270 39 T C 1.761 176.819 174.700 0.596 0.000 1.107 39 T CA 0.583 62.973 62.100 0.484 0.000 1.118 39 T CB -0.447 68.679 68.868 0.431 0.000 0.889 39 T HN 0.452 nan 8.240 nan 0.000 0.506 40 K N 1.377 122.022 120.400 0.408 0.000 2.362 40 K HA -0.049 4.278 4.320 0.012 0.000 0.200 40 K C 2.566 179.259 176.600 0.156 0.000 1.046 40 K CA 1.492 57.910 56.287 0.218 0.000 0.952 40 K CB -0.460 32.056 32.500 0.028 0.000 0.753 40 K HN 0.681 nan 8.250 nan 0.000 0.466 41 T N -1.679 112.918 114.554 0.072 0.000 2.977 41 T HA -0.163 4.194 4.350 0.012 0.000 0.271 41 T C 1.421 175.960 174.700 -0.269 0.000 1.105 41 T CA 0.942 62.961 62.100 -0.135 0.000 1.116 41 T CB -0.297 68.411 68.868 -0.267 0.000 0.878 41 T HN 0.186 nan 8.240 nan 0.000 0.509 42 Y N -0.099 120.208 120.300 0.013 0.000 2.482 42 Y HA 0.432 4.989 4.550 0.012 0.000 0.270 42 Y C 0.462 176.029 175.900 -0.554 0.000 1.152 42 Y CA -0.917 57.025 58.100 -0.264 0.000 1.292 42 Y CB 0.162 38.405 38.460 -0.361 0.000 1.070 42 Y HN 0.255 nan 8.280 nan 0.000 0.528 43 F N 0.178 120.100 119.950 -0.047 0.000 2.688 43 F HA 0.333 4.867 4.527 0.012 0.000 0.376 43 F C -1.751 173.954 175.800 -0.157 0.000 1.428 43 F CA -1.934 55.888 58.000 -0.296 0.000 1.156 43 F CB 0.591 39.236 39.000 -0.592 0.000 1.141 43 F HN -0.119 nan 8.300 nan 0.000 0.521 44 P HA -0.187 nan 4.420 nan 0.000 0.223 44 P C 1.120 178.536 177.300 0.192 0.000 1.151 44 P CA 1.553 64.725 63.100 0.121 0.000 0.787 44 P CB -0.125 31.620 31.700 0.076 0.000 0.788 45 H N -2.847 116.283 119.070 0.101 0.000 2.539 45 H HA 0.197 4.760 4.556 0.012 0.000 0.267 45 H C 0.007 175.536 175.328 0.335 0.000 0.982 45 H CA -0.585 55.565 56.048 0.170 0.000 1.146 45 H CB -0.876 28.980 29.762 0.157 0.000 1.382 45 H HN 0.014 nan 8.280 nan 0.000 0.577 46 F N 2.149 121.942 119.950 -0.262 0.000 2.425 46 F HA 0.221 4.754 4.527 0.010 0.000 0.331 46 F C 0.448 176.169 175.800 -0.132 0.000 1.085 46 F CA -1.847 56.016 58.000 -0.228 0.000 1.028 46 F CB 1.385 40.237 39.000 -0.246 0.000 1.177 46 F HN -0.003 nan 8.300 nan 0.000 0.487 47 D N 3.281 123.677 120.400 -0.006 0.000 2.339 47 D HA 0.132 4.779 4.640 0.012 0.000 0.256 47 D C 0.282 176.567 176.300 -0.025 0.000 1.214 47 D CA 0.274 54.258 54.000 -0.026 0.000 0.877 47 D CB 0.581 41.347 40.800 -0.058 0.000 1.111 47 D HN 0.525 nan 8.370 nan 0.000 0.478 48 L N 2.677 123.877 121.223 -0.039 0.000 2.667 48 L HA 0.088 4.435 4.340 0.012 0.000 0.232 48 L C 0.977 177.841 176.870 -0.009 0.000 1.138 48 L CA -0.282 54.507 54.840 -0.085 0.000 0.921 48 L CB -0.187 41.726 42.059 -0.244 0.000 1.180 48 L HN 0.324 nan 8.230 nan 0.000 0.487 49 S N -1.807 113.899 115.700 0.011 0.000 2.589 49 S HA 0.028 4.505 4.470 0.012 0.000 0.265 49 S C 0.099 174.758 174.600 0.098 0.000 1.342 49 S CA -0.499 57.730 58.200 0.049 0.000 1.005 49 S CB 0.593 63.810 63.200 0.028 0.000 0.909 49 S HN 0.243 nan 8.310 nan 0.000 0.555 50 H N 0.652 119.733 119.070 0.019 0.000 3.034 50 H HA 0.360 4.923 4.556 0.012 0.000 0.324 50 H C 1.606 176.946 175.328 0.020 0.000 1.015 50 H CA 1.120 57.184 56.048 0.027 0.000 1.429 50 H CB -0.331 29.444 29.762 0.021 0.000 1.429 50 H HN 1.193 nan 8.280 nan 0.000 0.585 51 G N 3.427 112.011 108.800 -0.359 0.000 2.155 51 G HA2 -0.311 3.656 3.960 0.012 0.000 0.257 51 G HA3 -0.311 3.656 3.960 0.012 0.000 0.257 51 G C 0.505 175.321 174.900 -0.141 0.000 0.983 51 G CA 0.679 45.572 45.100 -0.344 0.000 0.676 51 G HN 1.048 nan 8.290 nan 0.000 0.528 52 S N -0.290 115.367 115.700 -0.072 0.000 2.573 52 S HA 0.587 5.064 4.470 0.012 0.000 0.277 52 S C 1.773 176.331 174.600 -0.072 0.000 1.346 52 S CA 0.621 58.782 58.200 -0.064 0.000 1.034 52 S CB 1.487 64.657 63.200 -0.051 0.000 0.879 52 S HN 1.726 nan 8.310 nan 0.000 0.528 53 A N 2.770 125.536 122.820 -0.089 0.000 2.067 53 A HA 0.029 4.357 4.320 0.012 0.000 0.217 53 A C 2.222 179.729 177.584 -0.130 0.000 1.156 53 A CA 1.028 53.013 52.037 -0.087 0.000 0.683 53 A CB -0.625 18.329 19.000 -0.076 0.000 0.808 53 A HN 0.944 nan 8.150 nan 0.000 0.455 54 Q N -0.491 119.161 119.800 -0.246 0.000 2.079 54 Q HA -0.089 4.258 4.340 0.012 0.000 0.200 54 Q C 2.043 177.879 176.000 -0.273 0.000 0.974 54 Q CA 1.587 57.089 55.803 -0.501 0.000 0.840 54 Q CB -0.282 27.783 28.738 -1.121 0.000 0.898 54 Q HN 0.467 nan 8.270 nan 0.000 0.430 55 V N 1.361 121.231 119.914 -0.073 0.000 2.343 55 V HA -0.264 3.863 4.120 0.012 0.000 0.247 55 V C 2.067 178.248 176.094 0.145 0.000 1.051 55 V CA 1.706 64.114 62.300 0.180 0.000 1.036 55 V CB -0.441 31.505 31.823 0.204 0.000 0.654 55 V HN 0.292 nan 8.190 nan 0.000 0.451 56 K N 0.220 120.654 120.400 0.056 0.000 2.026 56 K HA -0.123 4.204 4.320 0.012 0.000 0.208 56 K C 2.281 178.922 176.600 0.068 0.000 1.048 56 K CA 1.593 57.909 56.287 0.049 0.000 0.929 56 K CB -0.699 31.806 32.500 0.008 0.000 0.713 56 K HN 0.550 nan 8.250 nan 0.000 0.439 57 G N 0.287 109.122 108.800 0.059 0.000 2.408 57 G HA2 -0.288 3.679 3.960 0.012 0.000 0.217 57 G HA3 -0.288 3.679 3.960 0.012 0.000 0.217 57 G C 1.334 176.335 174.900 0.169 0.000 1.150 57 G CA 1.093 46.243 45.100 0.083 0.000 0.776 57 G HN 0.340 nan 8.290 nan 0.000 0.542 58 H N 0.868 120.023 119.070 0.141 0.000 2.389 58 H HA 0.034 4.597 4.556 0.011 0.000 0.299 58 H C 2.657 178.099 175.328 0.191 0.000 1.081 58 H CA 1.608 57.804 56.048 0.247 0.000 1.345 58 H CB -0.572 29.469 29.762 0.466 0.000 1.393 58 H HN 0.214 nan 8.280 nan 0.000 0.520 59 G N 0.645 109.495 108.800 0.082 0.000 2.440 59 G HA2 -0.330 3.637 3.960 0.012 0.000 0.218 59 G HA3 -0.330 3.637 3.960 0.012 0.000 0.218 59 G C 1.749 176.663 174.900 0.023 0.000 1.154 59 G CA 0.856 45.970 45.100 0.023 0.000 0.767 59 G HN 0.426 nan 8.290 nan 0.000 0.552 60 K N 0.510 120.937 120.400 0.045 0.000 2.026 60 K HA -0.092 4.235 4.320 0.012 0.000 0.208 60 K C 2.527 179.161 176.600 0.057 0.000 1.048 60 K CA 1.423 57.739 56.287 0.050 0.000 0.929 60 K CB -0.194 32.335 32.500 0.048 0.000 0.713 60 K HN 0.215 nan 8.250 nan 0.000 0.439 61 K N 0.185 120.617 120.400 0.053 0.000 2.032 61 K HA -0.124 4.204 4.320 0.012 0.000 0.209 61 K C 2.052 178.674 176.600 0.037 0.000 1.048 61 K CA 1.556 57.882 56.287 0.066 0.000 0.927 61 K CB -0.118 32.457 32.500 0.124 0.000 0.712 61 K HN -0.033 nan 8.250 nan 0.000 0.441 62 V N 1.225 121.109 119.914 -0.051 0.000 2.261 62 V HA -0.294 3.833 4.120 0.012 0.000 0.246 62 V C 2.314 178.453 176.094 0.076 0.000 1.047 62 V CA 2.105 64.391 62.300 -0.022 0.000 1.015 62 V CB -0.792 30.972 31.823 -0.098 0.000 0.642 62 V HN 0.410 nan 8.190 nan 0.000 0.446 63 A N 0.022 122.917 122.820 0.126 0.000 1.892 63 A HA -0.294 4.033 4.320 0.012 0.000 0.218 63 A C 1.979 179.728 177.584 0.275 0.000 1.188 63 A CA 2.289 54.489 52.037 0.272 0.000 0.631 63 A CB -0.731 18.406 19.000 0.229 0.000 0.822 63 A HN 0.560 nan 8.150 nan 0.000 0.447 64 D N -0.101 120.401 120.400 0.169 0.000 2.117 64 D HA -0.020 4.627 4.640 0.012 0.000 0.197 64 D C 2.213 178.579 176.300 0.110 0.000 0.987 64 D CA 1.480 55.569 54.000 0.147 0.000 0.829 64 D CB -0.484 40.377 40.800 0.102 0.000 0.961 64 D HN 0.434 nan 8.370 nan 0.000 0.460 65 A N 0.547 123.415 122.820 0.080 0.000 1.933 65 A HA -0.119 4.208 4.320 0.012 0.000 0.218 65 A C 2.341 179.928 177.584 0.005 0.000 1.175 65 A CA 0.865 52.926 52.037 0.041 0.000 0.628 65 A CB -0.681 18.345 19.000 0.044 0.000 0.814 65 A HN 0.212 nan 8.150 nan 0.000 0.444 66 L N -0.970 120.248 121.223 -0.008 0.000 2.056 66 L HA -0.137 4.210 4.340 0.012 0.000 0.207 66 L C 2.784 179.503 176.870 -0.251 0.000 1.078 66 L CA 1.689 56.436 54.840 -0.156 0.000 0.749 66 L CB -0.886 41.001 42.059 -0.287 0.000 0.901 66 L HN 0.343 nan 8.230 nan 0.000 0.433 67 T N -0.550 113.981 114.554 -0.038 0.000 2.720 67 T HA -0.216 4.141 4.350 0.012 0.000 0.268 67 T C 1.690 176.424 174.700 0.057 0.000 1.037 67 T CA 1.848 64.002 62.100 0.091 0.000 1.144 67 T CB -0.340 68.754 68.868 0.376 0.000 0.864 67 T HN 0.260 nan 8.240 nan 0.000 0.444 68 N N 1.199 119.939 118.700 0.066 0.000 2.223 68 N HA -0.016 4.731 4.740 0.012 0.000 0.185 68 N C 1.819 177.388 175.510 0.097 0.000 1.016 68 N CA 1.315 54.409 53.050 0.074 0.000 0.863 68 N CB -0.381 38.097 38.487 -0.015 0.000 0.983 68 N HN 0.387 nan 8.380 nan 0.000 0.429 69 A N -0.310 122.543 122.820 0.055 0.000 1.929 69 A HA -0.009 4.318 4.320 0.012 0.000 0.216 69 A C 2.384 180.072 177.584 0.174 0.000 1.176 69 A CA 1.263 53.371 52.037 0.119 0.000 0.628 69 A CB -0.724 18.334 19.000 0.096 0.000 0.816 69 A HN 0.153 nan 8.150 nan 0.000 0.444 70 V N -0.055 119.881 119.914 0.037 0.000 2.343 70 V HA -0.245 3.882 4.120 0.012 0.000 0.247 70 V C 3.043 179.127 176.094 -0.017 0.000 1.051 70 V CA 1.939 64.157 62.300 -0.135 0.000 1.036 70 V CB -1.140 30.485 31.823 -0.330 0.000 0.654 70 V HN 0.597 nan 8.190 nan 0.000 0.451 71 A N -0.816 122.046 122.820 0.071 0.000 1.972 71 A HA -0.191 4.136 4.320 0.012 0.000 0.219 71 A C 1.588 179.156 177.584 -0.027 0.000 1.169 71 A CA 1.600 53.676 52.037 0.064 0.000 0.635 71 A CB -0.572 18.520 19.000 0.153 0.000 0.810 71 A HN 0.721 nan 8.150 nan 0.000 0.446 72 H N -1.602 117.476 119.070 0.014 0.000 2.524 72 H HA 0.332 4.895 4.556 0.013 0.000 0.297 72 H C 1.179 176.524 175.328 0.028 0.000 1.115 72 H CA 0.024 56.083 56.048 0.019 0.000 1.027 72 H CB 0.221 29.995 29.762 0.020 0.000 1.591 72 H HN 0.138 nan 8.280 nan 0.000 0.543 73 V N 0.192 120.160 119.914 0.090 0.000 2.469 73 V HA -0.232 3.895 4.120 0.012 0.000 0.251 73 V C 1.240 177.376 176.094 0.070 0.000 1.064 73 V CA 2.088 64.444 62.300 0.093 0.000 1.066 73 V CB 0.070 31.912 31.823 0.031 0.000 0.667 73 V HN 0.560 nan 8.190 nan 0.000 0.461 74 D N -0.619 119.805 120.400 0.039 0.000 2.363 74 D HA -0.019 4.628 4.640 0.012 0.000 0.220 74 D C 0.684 177.007 176.300 0.038 0.000 0.994 74 D CA 0.924 54.941 54.000 0.028 0.000 0.890 74 D CB 0.178 40.982 40.800 0.006 0.000 0.906 74 D HN 0.534 nan 8.370 nan 0.000 0.530 75 D N -0.501 119.938 120.400 0.065 0.000 2.940 75 D HA 0.138 4.785 4.640 0.012 0.000 0.366 75 D C 1.423 177.767 176.300 0.074 0.000 1.446 75 D CA -0.107 53.934 54.000 0.068 0.000 0.780 75 D CB 0.095 40.948 40.800 0.088 0.000 1.206 75 D HN -0.179 nan 8.370 nan 0.000 0.454 76 M N 0.042 119.675 119.600 0.054 0.000 2.117 76 M HA -0.023 4.464 4.480 0.012 0.000 0.262 76 M C -0.791 175.507 176.300 -0.004 0.000 1.065 76 M CA 1.601 56.919 55.300 0.030 0.000 1.114 76 M CB -1.206 31.400 32.600 0.010 0.000 1.361 76 M HN 0.090 nan 8.290 nan 0.000 0.408 77 P HA -0.108 nan 4.420 nan 0.000 0.216 77 P C 0.583 177.878 177.300 -0.008 0.000 1.150 77 P CA 1.446 64.535 63.100 -0.020 0.000 0.837 77 P CB -0.201 31.489 31.700 -0.016 0.000 0.786 78 N N -0.796 117.908 118.700 0.007 0.000 2.173 78 N HA -0.027 4.721 4.740 0.012 0.000 0.184 78 N C 1.802 177.308 175.510 -0.008 0.000 1.025 78 N CA 1.002 54.058 53.050 0.010 0.000 0.852 78 N CB -0.591 37.913 38.487 0.028 0.000 0.998 78 N HN -0.047 nan 8.380 nan 0.000 0.427 79 A N 0.355 123.165 122.820 -0.015 0.000 2.024 79 A HA -0.044 4.283 4.320 0.012 0.000 0.220 79 A C 1.534 179.064 177.584 -0.091 0.000 1.164 79 A CA 1.126 53.099 52.037 -0.108 0.000 0.643 79 A CB -0.386 18.507 19.000 -0.178 0.000 0.806 79 A HN 0.257 nan 8.150 nan 0.000 0.451 80 L N 0.075 121.269 121.223 -0.049 0.000 2.857 80 L HA 0.058 4.405 4.340 0.012 0.000 0.249 80 L C 2.219 179.081 176.870 -0.014 0.000 1.172 80 L CA 0.524 55.342 54.840 -0.037 0.000 0.980 80 L CB 0.099 42.127 42.059 -0.051 0.000 1.299 80 L HN 0.479 nan 8.230 nan 0.000 0.535 81 S N 0.896 116.591 115.700 -0.009 0.000 2.365 81 S HA -0.283 4.194 4.470 0.012 0.000 0.225 81 S C 2.190 176.805 174.600 0.026 0.000 1.039 81 S CA 1.276 59.480 58.200 0.008 0.000 1.033 81 S CB -0.344 62.863 63.200 0.012 0.000 0.887 81 S HN 0.389 nan 8.310 nan 0.000 0.447 82 A N 1.768 124.606 122.820 0.029 0.000 1.933 82 A HA 0.142 4.469 4.320 0.012 0.000 0.218 82 A C 2.394 180.021 177.584 0.072 0.000 1.175 82 A CA 1.456 53.521 52.037 0.047 0.000 0.628 82 A CB -0.847 18.176 19.000 0.039 0.000 0.814 82 A HN 0.555 nan 8.150 nan 0.000 0.444 83 L N -0.364 120.909 121.223 0.083 0.000 2.141 83 L HA -0.139 4.208 4.340 0.012 0.000 0.209 83 L C 3.006 180.005 176.870 0.215 0.000 1.094 83 L CA 1.417 56.358 54.840 0.168 0.000 0.763 83 L CB -0.326 41.820 42.059 0.144 0.000 0.908 83 L HN 0.606 nan 8.230 nan 0.000 0.437 84 S N -0.230 115.523 115.700 0.087 0.000 2.356 84 S HA -0.218 4.259 4.470 0.012 0.000 0.223 84 S C 1.654 176.270 174.600 0.028 0.000 1.032 84 S CA 1.634 59.861 58.200 0.045 0.000 1.005 84 S CB -0.204 62.989 63.200 -0.012 0.000 0.867 84 S HN 0.362 nan 8.310 nan 0.000 0.449 85 D N 1.137 121.547 120.400 0.018 0.000 2.104 85 D HA -0.070 4.577 4.640 0.012 0.000 0.194 85 D C 1.944 178.229 176.300 -0.025 0.000 0.994 85 D CA 1.178 55.170 54.000 -0.013 0.000 0.830 85 D CB -0.655 40.213 40.800 0.112 0.000 0.959 85 D HN 0.400 nan 8.370 nan 0.000 0.452 86 L N 0.407 121.656 121.223 0.043 0.000 2.012 86 L HA -0.196 4.151 4.340 0.012 0.000 0.210 86 L C 2.002 178.824 176.870 -0.080 0.000 1.073 86 L CA 1.972 56.809 54.840 -0.006 0.000 0.748 86 L CB -0.631 41.424 42.059 -0.007 0.000 0.891 86 L HN 0.072 nan 8.230 nan 0.000 0.431 87 H N -0.907 118.164 119.070 0.002 0.000 2.389 87 H HA 0.050 4.612 4.556 0.010 0.000 0.299 87 H C 2.129 177.372 175.328 -0.142 0.000 1.081 87 H CA 1.414 57.490 56.048 0.047 0.000 1.345 87 H CB -0.273 29.624 29.762 0.224 0.000 1.393 87 H HN 0.509 nan 8.280 nan 0.000 0.520 88 A N 0.114 122.820 122.820 -0.190 0.000 1.897 88 A HA -0.125 4.202 4.320 0.012 0.000 0.215 88 A C 1.394 178.646 177.584 -0.552 0.000 1.181 88 A CA 1.446 53.103 52.037 -0.634 0.000 0.620 88 A CB -0.097 18.526 19.000 -0.628 0.000 0.821 88 A HN 0.442 nan 8.150 nan 0.000 0.443 89 H N -1.806 117.174 119.070 -0.150 0.000 2.654 89 H HA 0.208 4.769 4.556 0.008 0.000 0.264 89 H C 1.676 176.939 175.328 -0.109 0.000 0.954 89 H CA 1.180 57.157 56.048 -0.119 0.000 1.199 89 H CB 0.432 30.154 29.762 -0.066 0.000 1.446 89 H HN 0.597 nan 8.280 nan 0.000 0.516 90 K N 0.664 121.049 120.400 -0.026 0.000 2.363 90 K HA 0.137 4.464 4.320 0.012 0.000 0.215 90 K C 1.771 178.318 176.600 -0.089 0.000 1.179 90 K CA 0.028 56.285 56.287 -0.050 0.000 0.856 90 K CB 0.286 32.756 32.500 -0.050 0.000 1.371 90 K HN -0.020 nan 8.250 nan 0.000 0.455 91 L N 1.132 122.277 121.223 -0.129 0.000 2.056 91 L HA 0.036 4.383 4.340 0.012 0.000 0.207 91 L C 0.490 177.331 176.870 -0.048 0.000 1.078 91 L CA 0.905 55.670 54.840 -0.125 0.000 0.749 91 L CB -0.334 41.581 42.059 -0.240 0.000 0.901 91 L HN 0.292 nan 8.230 nan 0.000 0.433 92 R N -0.434 120.011 120.500 -0.093 0.000 3.267 92 R HA -0.131 4.216 4.340 0.012 0.000 0.254 92 R C -0.736 175.642 176.300 0.131 0.000 0.993 92 R CA -0.195 55.834 56.100 -0.117 0.000 0.670 92 R CB -2.127 28.107 30.300 -0.109 0.000 1.125 92 R HN 0.084 nan 8.270 nan 0.000 0.434 93 V N 1.066 121.097 119.914 0.195 0.000 2.555 93 V HA 0.016 4.143 4.120 0.012 0.000 0.286 93 V C 1.176 177.451 176.094 0.303 0.000 1.044 93 V CA -0.230 62.073 62.300 0.006 0.000 1.026 93 V CB 1.275 32.962 31.823 -0.227 0.000 0.981 93 V HN 0.225 nan 8.190 nan 0.000 0.480 94 D N 6.433 126.979 120.400 0.243 0.000 2.458 94 D HA 0.040 4.688 4.640 0.012 0.000 0.243 94 D C -1.538 174.885 176.300 0.205 0.000 1.146 94 D CA -1.185 52.969 54.000 0.257 0.000 0.877 94 D CB 1.881 42.822 40.800 0.235 0.000 1.176 94 D HN 0.261 nan 8.370 nan 0.000 0.461 95 P HA -0.178 nan 4.420 nan 0.000 0.217 95 P C 1.519 178.913 177.300 0.156 0.000 1.148 95 P CA 0.615 63.780 63.100 0.109 0.000 0.834 95 P CB 0.270 31.898 31.700 -0.120 0.000 0.783 96 V N -0.606 119.356 119.914 0.080 0.000 2.568 96 V HA -0.263 3.865 4.120 0.012 0.000 0.253 96 V C 1.716 177.812 176.094 0.004 0.000 1.072 96 V CA 2.077 64.395 62.300 0.029 0.000 1.084 96 V CB -1.507 30.325 31.823 0.015 0.000 0.676 96 V HN 0.200 nan 8.190 nan 0.000 0.469 97 N N -0.278 118.422 118.700 0.000 0.000 2.396 97 N HA -0.055 4.692 4.740 0.012 0.000 0.180 97 N C 1.523 176.910 175.510 -0.205 0.000 1.028 97 N CA 0.939 53.912 53.050 -0.128 0.000 0.893 97 N CB -0.270 38.090 38.487 -0.212 0.000 0.967 97 N HN 0.441 nan 8.380 nan 0.000 0.440 98 F N 1.338 121.223 119.950 -0.109 0.000 2.234 98 F HA -0.039 4.495 4.527 0.011 0.000 0.299 98 F C 1.981 177.721 175.800 -0.100 0.000 1.087 98 F CA 0.974 58.907 58.000 -0.112 0.000 1.340 98 F CB -0.070 38.841 39.000 -0.148 0.000 1.031 98 F HN -0.046 nan 8.300 nan 0.000 0.500 99 K N 0.202 120.634 120.400 0.054 0.000 2.148 99 K HA -0.080 4.247 4.320 0.012 0.000 0.204 99 K C 1.932 178.495 176.600 -0.062 0.000 1.050 99 K CA 1.062 57.345 56.287 -0.006 0.000 0.942 99 K CB -0.292 32.183 32.500 -0.042 0.000 0.724 99 K HN 0.292 nan 8.250 nan 0.000 0.446 100 L N 0.432 121.554 121.223 -0.169 0.000 2.056 100 L HA -0.145 4.202 4.340 0.012 0.000 0.207 100 L C 2.352 179.184 176.870 -0.064 0.000 1.078 100 L CA 0.486 55.145 54.840 -0.301 0.000 0.749 100 L CB -0.449 41.286 42.059 -0.539 0.000 0.901 100 L HN 0.134 nan 8.230 nan 0.000 0.433 101 L N -0.434 120.750 121.223 -0.066 0.000 2.056 101 L HA -0.127 4.220 4.340 0.012 0.000 0.207 101 L C 2.604 179.488 176.870 0.022 0.000 1.078 101 L CA 1.665 56.484 54.840 -0.035 0.000 0.749 101 L CB -0.527 41.477 42.059 -0.091 0.000 0.901 101 L HN 0.079 nan 8.230 nan 0.000 0.433 102 S N -1.105 114.620 115.700 0.042 0.000 2.353 102 S HA -0.311 4.166 4.470 0.012 0.000 0.222 102 S C 1.953 176.623 174.600 0.117 0.000 1.035 102 S CA 1.601 59.847 58.200 0.076 0.000 1.025 102 S CB -0.720 62.523 63.200 0.072 0.000 0.902 102 S HN 0.776 nan 8.310 nan 0.000 0.440 103 H N 0.682 119.783 119.070 0.051 0.000 2.319 103 H HA -0.119 4.444 4.556 0.012 0.000 0.297 103 H C 2.141 177.522 175.328 0.089 0.000 1.097 103 H CA 1.915 58.015 56.048 0.086 0.000 1.285 103 H CB -0.828 28.986 29.762 0.087 0.000 1.368 103 H HN 0.383 nan 8.280 nan 0.000 0.495 104 C N 0.111 119.395 119.300 -0.028 0.000 2.425 104 C HA -0.073 4.394 4.460 0.012 0.000 0.277 104 C C 2.769 177.702 174.990 -0.095 0.000 1.280 104 C CA 0.542 59.502 59.018 -0.095 0.000 1.744 104 C CB -1.065 26.691 27.740 0.026 0.000 1.989 104 C HN 0.555 nan 8.230 nan 0.000 0.491 105 L N 0.365 121.578 121.223 -0.018 0.000 2.093 105 L HA -0.059 4.289 4.340 0.012 0.000 0.208 105 L C 2.357 179.231 176.870 0.006 0.000 1.085 105 L CA 1.649 56.511 54.840 0.037 0.000 0.755 105 L CB -1.425 40.706 42.059 0.120 0.000 0.904 105 L HN 0.371 nan 8.230 nan 0.000 0.435 106 L N -1.541 119.675 121.223 -0.010 0.000 2.017 106 L HA -0.213 4.134 4.340 0.012 0.000 0.208 106 L C 2.515 179.212 176.870 -0.288 0.000 1.073 106 L CA 0.780 55.600 54.840 -0.032 0.000 0.745 106 L CB -0.586 41.520 42.059 0.079 0.000 0.894 106 L HN 0.038 nan 8.230 nan 0.000 0.432 107 V N -0.504 119.210 119.914 -0.334 0.000 2.332 107 V HA -0.317 3.810 4.120 0.012 0.000 0.248 107 V C 2.549 178.435 176.094 -0.347 0.000 1.055 107 V CA 2.382 64.457 62.300 -0.376 0.000 1.038 107 V CB -0.865 30.743 31.823 -0.358 0.000 0.651 107 V HN 0.504 nan 8.190 nan 0.000 0.450 108 T N 0.324 114.725 114.554 -0.256 0.000 2.708 108 T HA -0.139 4.218 4.350 0.012 0.000 0.266 108 T C 1.893 176.404 174.700 -0.315 0.000 1.037 108 T CA 1.630 63.592 62.100 -0.230 0.000 1.146 108 T CB -0.309 68.477 68.868 -0.138 0.000 0.865 108 T HN 0.299 nan 8.240 nan 0.000 0.435 109 L N 0.763 121.815 121.223 -0.285 0.000 2.017 109 L HA -0.117 4.230 4.340 0.012 0.000 0.208 109 L C 3.068 179.659 176.870 -0.464 0.000 1.073 109 L CA 1.298 55.981 54.840 -0.262 0.000 0.745 109 L CB -0.718 41.330 42.059 -0.019 0.000 0.894 109 L HN 0.245 nan 8.230 nan 0.000 0.432 110 A N 0.004 122.283 122.820 -0.901 0.000 1.917 110 A HA -0.241 4.087 4.320 0.012 0.000 0.219 110 A C 2.474 179.739 177.584 -0.531 0.000 1.182 110 A CA 1.999 53.361 52.037 -1.125 0.000 0.633 110 A CB -0.743 17.463 19.000 -1.323 0.000 0.819 110 A HN 0.441 nan 8.150 nan 0.000 0.448 111 A N -2.100 120.443 122.820 -0.461 0.000 2.014 111 A HA -0.101 4.227 4.320 0.012 0.000 0.218 111 A C 1.998 179.307 177.584 -0.458 0.000 1.163 111 A CA 1.405 53.187 52.037 -0.425 0.000 0.652 111 A CB -0.610 18.113 19.000 -0.462 0.000 0.808 111 A HN 0.679 nan 8.150 nan 0.000 0.449 112 H N -1.577 117.282 119.070 -0.352 0.000 2.582 112 H HA 0.309 4.872 4.556 0.012 0.000 0.269 112 H C -0.010 175.227 175.328 -0.151 0.000 0.962 112 H CA 0.476 56.348 56.048 -0.294 0.000 1.230 112 H CB 0.397 29.825 29.762 -0.557 0.000 1.445 112 H HN 0.287 nan 8.280 nan 0.000 0.528 113 L N 2.370 123.570 121.223 -0.038 0.000 2.784 113 L HA 0.198 4.545 4.340 0.012 0.000 0.241 113 L C -1.782 175.115 176.870 0.045 0.000 1.352 113 L CA -1.432 53.428 54.840 0.035 0.000 0.911 113 L CB 1.414 43.524 42.059 0.085 0.000 1.227 113 L HN -0.062 nan 8.230 nan 0.000 0.501 114 P HA -0.215 nan 4.420 nan 0.000 0.214 114 P C 1.588 178.936 177.300 0.080 0.000 1.163 114 P CA 1.531 64.649 63.100 0.030 0.000 0.889 114 P CB 0.398 32.097 31.700 -0.001 0.000 0.790 115 A N -0.392 122.466 122.820 0.063 0.000 1.969 115 A HA -0.185 4.143 4.320 0.012 0.000 0.218 115 A C 2.027 179.659 177.584 0.081 0.000 1.169 115 A CA 1.693 53.767 52.037 0.063 0.000 0.635 115 A CB -1.131 17.897 19.000 0.046 0.000 0.810 115 A HN 0.136 nan 8.150 nan 0.000 0.445 116 E N -1.579 118.683 120.200 0.104 0.000 2.371 116 E HA 0.089 4.446 4.350 0.012 0.000 0.194 116 E C 0.201 176.890 176.600 0.148 0.000 1.012 116 E CA 0.054 56.520 56.400 0.111 0.000 0.860 116 E CB -0.112 29.656 29.700 0.114 0.000 0.811 116 E HN 0.546 nan 8.360 nan 0.000 0.502 117 F N 2.390 122.352 119.950 0.019 0.000 2.669 117 F HA 0.124 4.658 4.527 0.011 0.000 0.353 117 F C 0.289 176.113 175.800 0.039 0.000 1.192 117 F CA -0.527 57.483 58.000 0.017 0.000 1.317 117 F CB -0.513 38.469 39.000 -0.029 0.000 1.652 117 F HN -0.199 nan 8.300 nan 0.000 0.608 118 T N 0.386 114.894 114.554 -0.077 0.000 2.828 118 T HA 0.235 4.592 4.350 0.012 0.000 0.290 118 T C -1.553 173.058 174.700 -0.148 0.000 1.019 118 T CA -1.590 60.472 62.100 -0.065 0.000 1.031 118 T CB 1.127 69.977 68.868 -0.030 0.000 1.001 118 T HN 0.085 nan 8.240 nan 0.000 0.531 119 P HA -0.082 nan 4.420 nan 0.000 0.216 119 P C 1.542 178.785 177.300 -0.095 0.000 1.150 119 P CA 1.553 64.613 63.100 -0.067 0.000 0.843 119 P CB -0.273 31.407 31.700 -0.033 0.000 0.787 120 A N -1.007 121.769 122.820 -0.074 0.000 1.930 120 A HA -0.086 4.241 4.320 0.012 0.000 0.215 120 A C 2.287 179.830 177.584 -0.069 0.000 1.176 120 A CA 1.366 53.365 52.037 -0.063 0.000 0.632 120 A CB -1.453 17.524 19.000 -0.038 0.000 0.819 120 A HN 0.024 nan 8.150 nan 0.000 0.445 121 V N -0.442 119.417 119.914 -0.092 0.000 2.358 121 V HA -0.268 3.859 4.120 0.012 0.000 0.246 121 V C 2.372 178.389 176.094 -0.128 0.000 1.047 121 V CA 2.143 64.390 62.300 -0.089 0.000 1.035 121 V CB -1.081 30.695 31.823 -0.077 0.000 0.658 121 V HN 0.840 nan 8.190 nan 0.000 0.452 122 H N 0.409 119.191 119.070 -0.481 0.000 2.319 122 H HA -0.240 4.322 4.556 0.012 0.000 0.297 122 H C 2.279 177.504 175.328 -0.172 0.000 1.097 122 H CA 1.603 57.315 56.048 -0.560 0.000 1.285 122 H CB 0.072 29.388 29.762 -0.743 0.000 1.368 122 H HN 0.416 nan 8.280 nan 0.000 0.495 123 A N 0.141 122.914 122.820 -0.078 0.000 1.883 123 A HA -0.204 4.123 4.320 0.012 0.000 0.217 123 A C 2.615 180.206 177.584 0.011 0.000 1.186 123 A CA 2.027 54.019 52.037 -0.075 0.000 0.624 123 A CB -0.857 18.092 19.000 -0.086 0.000 0.822 123 A HN 0.517 nan 8.150 nan 0.000 0.444 124 S N -0.279 115.431 115.700 0.017 0.000 2.368 124 S HA -0.050 4.427 4.470 0.012 0.000 0.224 124 S C 1.833 176.504 174.600 0.119 0.000 1.029 124 S CA 1.336 59.565 58.200 0.048 0.000 0.988 124 S CB -0.431 62.779 63.200 0.016 0.000 0.838 124 S HN 0.490 nan 8.310 nan 0.000 0.462 125 L N 1.104 122.414 121.223 0.146 0.000 2.046 125 L HA -0.166 4.181 4.340 0.012 0.000 0.208 125 L C 2.379 179.411 176.870 0.270 0.000 1.077 125 L CA 1.522 56.510 54.840 0.248 0.000 0.747 125 L CB -0.556 41.669 42.059 0.277 0.000 0.896 125 L HN 0.292 nan 8.230 nan 0.000 0.432 126 D N 0.044 120.579 120.400 0.225 0.000 2.117 126 D HA -0.207 4.440 4.640 0.012 0.000 0.197 126 D C 2.185 178.555 176.300 0.116 0.000 0.987 126 D CA 1.344 55.454 54.000 0.183 0.000 0.829 126 D CB 0.177 41.078 40.800 0.168 0.000 0.961 126 D HN 0.091 nan 8.370 nan 0.000 0.460 127 K N -0.925 119.539 120.400 0.105 0.000 2.097 127 K HA -0.115 4.213 4.320 0.012 0.000 0.205 127 K C 1.971 178.629 176.600 0.096 0.000 1.050 127 K CA 0.840 57.172 56.287 0.074 0.000 0.938 127 K CB -0.274 32.265 32.500 0.064 0.000 0.718 127 K HN 0.215 nan 8.250 nan 0.000 0.442 128 F N 1.760 121.710 119.950 0.000 0.000 2.113 128 F HA -0.132 4.402 4.527 0.011 0.000 0.297 128 F C 1.657 177.439 175.800 -0.031 0.000 1.103 128 F CA 1.285 59.272 58.000 -0.021 0.000 1.248 128 F CB -0.271 38.715 39.000 -0.022 0.000 0.999 128 F HN -0.125 nan 8.300 nan 0.000 0.475 129 L N 0.018 121.135 121.223 -0.177 0.000 2.131 129 L HA -0.156 4.191 4.340 0.012 0.000 0.210 129 L C 2.786 179.537 176.870 -0.197 0.000 1.092 129 L CA 1.038 55.725 54.840 -0.255 0.000 0.759 129 L CB -1.211 40.836 42.059 -0.021 0.000 0.903 129 L HN 0.275 nan 8.230 nan 0.000 0.435 130 A N 0.035 122.791 122.820 -0.108 0.000 1.898 130 A HA -0.178 4.149 4.320 0.012 0.000 0.216 130 A C 2.505 179.993 177.584 -0.159 0.000 1.181 130 A CA 1.994 53.969 52.037 -0.102 0.000 0.620 130 A CB -0.558 18.411 19.000 -0.051 0.000 0.819 130 A HN 0.458 nan 8.150 nan 0.000 0.442 131 S N -0.044 115.554 115.700 -0.170 0.000 2.368 131 S HA -0.110 4.367 4.470 0.012 0.000 0.224 131 S C 1.782 176.231 174.600 -0.252 0.000 1.029 131 S CA 1.244 59.340 58.200 -0.174 0.000 0.988 131 S CB -0.796 62.336 63.200 -0.114 0.000 0.838 131 S HN 0.275 nan 8.310 nan 0.000 0.462 132 V N 2.379 122.064 119.914 -0.381 0.000 2.287 132 V HA -0.204 3.923 4.120 0.012 0.000 0.248 132 V C 2.651 178.551 176.094 -0.323 0.000 1.053 132 V CA 2.157 64.222 62.300 -0.390 0.000 1.027 132 V CB -1.094 30.400 31.823 -0.548 0.000 0.646 132 V HN 0.489 nan 8.190 nan 0.000 0.447 133 S N -0.577 114.941 115.700 -0.303 0.000 2.368 133 S HA -0.214 4.263 4.470 0.012 0.000 0.225 133 S C 2.074 176.372 174.600 -0.503 0.000 1.030 133 S CA 1.938 59.895 58.200 -0.404 0.000 0.999 133 S CB -0.471 62.589 63.200 -0.232 0.000 0.844 133 S HN 0.678 nan 8.310 nan 0.000 0.459 134 T N 2.239 116.591 114.554 -0.337 0.000 2.684 134 T HA -0.083 4.274 4.350 0.012 0.000 0.267 134 T C 1.952 176.480 174.700 -0.286 0.000 1.036 134 T CA 1.356 63.281 62.100 -0.292 0.000 1.148 134 T CB -0.483 68.269 68.868 -0.194 0.000 0.863 134 T HN 0.178 nan 8.240 nan 0.000 0.436 135 V N 1.592 121.357 119.914 -0.248 0.000 2.287 135 V HA -0.128 3.999 4.120 0.012 0.000 0.248 135 V C 2.426 178.382 176.094 -0.230 0.000 1.053 135 V CA 1.533 63.714 62.300 -0.198 0.000 1.027 135 V CB -0.657 31.070 31.823 -0.159 0.000 0.646 135 V HN 0.470 nan 8.190 nan 0.000 0.447 136 L N 0.551 121.574 121.223 -0.334 0.000 2.362 136 L HA -0.081 4.266 4.340 0.012 0.000 0.219 136 L C 2.102 178.752 176.870 -0.366 0.000 1.134 136 L CA 1.704 56.331 54.840 -0.355 0.000 0.807 136 L CB -0.742 41.022 42.059 -0.491 0.000 0.927 136 L HN 0.587 nan 8.230 nan 0.000 0.447 137 T N -5.602 108.635 114.554 -0.529 0.000 3.085 137 T HA 0.058 4.415 4.350 0.012 0.000 0.264 137 T C 1.634 176.121 174.700 -0.355 0.000 1.019 137 T CA 0.340 62.037 62.100 -0.672 0.000 0.910 137 T CB 0.202 68.470 68.868 -1.001 0.000 1.059 137 T HN 0.272 nan 8.240 nan 0.000 0.542 138 S N 1.860 117.448 115.700 -0.186 0.000 2.453 138 S HA 0.065 4.542 4.470 0.012 0.000 0.231 138 S C 1.466 176.062 174.600 -0.007 0.000 1.005 138 S CA 0.099 58.237 58.200 -0.102 0.000 0.949 138 S CB -0.414 62.730 63.200 -0.093 0.000 0.774 138 S HN 0.551 nan 8.310 nan 0.000 0.510 139 K N -0.260 120.171 120.400 0.051 0.000 2.437 139 K HA 0.274 4.601 4.320 0.012 0.000 0.205 139 K C 0.305 176.976 176.600 0.118 0.000 1.026 139 K CA -0.282 56.041 56.287 0.060 0.000 1.153 139 K CB -0.021 32.469 32.500 -0.016 0.000 0.863 139 K HN 0.207 nan 8.250 nan 0.000 0.502 140 Y N 2.020 122.275 120.300 -0.076 0.000 2.165 140 Y HA -0.194 4.363 4.550 0.011 0.000 0.286 140 Y C 1.115 177.023 175.900 0.014 0.000 1.155 140 Y CA 1.015 59.090 58.100 -0.041 0.000 1.164 140 Y CB 0.042 38.480 38.460 -0.036 0.000 0.978 140 Y HN 0.153 nan 8.280 nan 0.000 0.513 141 R N 0.000 120.597 120.500 0.161 0.000 2.786 141 R HA 0.000 4.347 4.340 0.012 0.000 0.208 141 R CA 0.000 56.162 56.100 0.103 0.000 0.921 141 R CB 0.000 30.356 30.300 0.094 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535