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 3ic0_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 0.000 176.095 176.094 0.001 0.000 1.182 1 V CA 0.000 62.292 62.300 -0.014 0.000 1.235 1 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 2 L N 3.812 125.043 121.223 0.014 0.000 2.350 2 L HA 0.722 5.062 4.340 0.000 0.000 0.275 2 L C 0.958 177.835 176.870 0.012 0.000 1.099 2 L CA 0.636 55.491 54.840 0.025 0.000 0.808 2 L CB 1.784 43.873 42.059 0.050 0.000 1.149 2 L HN 0.967 nan 8.230 nan 0.000 0.442 3 S N 2.720 118.424 115.700 0.008 0.000 2.681 3 S HA 0.475 4.945 4.470 0.000 0.000 0.270 3 S C -1.953 172.647 174.600 0.000 0.000 1.209 3 S CA -1.047 57.153 58.200 0.001 0.000 0.988 3 S CB 0.725 63.924 63.200 -0.002 0.000 1.006 3 S HN 0.481 nan 8.310 nan 0.000 0.558 4 P HA 0.011 nan 4.420 nan 0.000 0.217 4 P C 1.513 178.809 177.300 -0.007 0.000 1.150 4 P CA 1.816 64.913 63.100 -0.005 0.000 0.832 4 P CB -0.244 31.453 31.700 -0.005 0.000 0.787 5 A N -0.280 122.536 122.820 -0.007 0.000 1.930 5 A HA -0.199 4.121 4.320 0.000 0.000 0.217 5 A C 2.007 179.586 177.584 -0.010 0.000 1.175 5 A CA 1.798 53.830 52.037 -0.009 0.000 0.627 5 A CB -1.314 17.681 19.000 -0.009 0.000 0.815 5 A HN 0.084 nan 8.150 nan 0.000 0.443 6 D N 0.031 120.428 120.400 -0.005 0.000 2.123 6 D HA -0.137 4.503 4.640 0.000 0.000 0.196 6 D C 1.884 178.174 176.300 -0.015 0.000 0.992 6 D CA 1.421 55.421 54.000 -0.001 0.000 0.833 6 D CB -0.236 40.574 40.800 0.016 0.000 0.954 6 D HN 0.500 nan 8.370 nan 0.000 0.455 7 K N 0.002 120.393 120.400 -0.015 0.000 2.097 7 K HA -0.064 4.256 4.320 0.000 0.000 0.206 7 K C 2.152 178.724 176.600 -0.045 0.000 1.049 7 K CA 1.143 57.409 56.287 -0.034 0.000 0.933 7 K CB -0.103 32.386 32.500 -0.019 0.000 0.717 7 K HN 0.042 nan 8.250 nan 0.000 0.442 8 T N 1.247 115.785 114.554 -0.027 0.000 2.821 8 T HA -0.059 4.291 4.350 0.000 0.000 0.267 8 T C 1.528 176.216 174.700 -0.020 0.000 1.046 8 T CA 1.054 63.142 62.100 -0.021 0.000 1.139 8 T CB -0.172 68.688 68.868 -0.012 0.000 0.871 8 T HN 0.180 nan 8.240 nan 0.000 0.454 9 N N 0.987 119.675 118.700 -0.020 0.000 2.142 9 N HA -0.041 4.699 4.740 0.000 0.000 0.186 9 N C 1.967 177.465 175.510 -0.020 0.000 1.023 9 N CA 0.693 53.735 53.050 -0.013 0.000 0.852 9 N CB -0.698 37.782 38.487 -0.012 0.000 0.998 9 N HN 0.183 nan 8.380 nan 0.000 0.424 10 V N 1.645 121.515 119.914 -0.073 0.000 2.343 10 V HA -0.193 3.927 4.120 0.000 0.000 0.247 10 V C 2.183 178.210 176.094 -0.111 0.000 1.051 10 V CA 1.498 63.694 62.300 -0.172 0.000 1.036 10 V CB -0.316 31.260 31.823 -0.412 0.000 0.654 10 V HN 0.304 nan 8.190 nan 0.000 0.451 11 K N 0.038 120.387 120.400 -0.084 0.000 2.057 11 K HA -0.118 4.202 4.320 0.000 0.000 0.207 11 K C 2.301 178.929 176.600 0.046 0.000 1.049 11 K CA 1.461 57.739 56.287 -0.016 0.000 0.931 11 K CB -0.392 32.091 32.500 -0.030 0.000 0.714 11 K HN 0.476 nan 8.250 nan 0.000 0.440 12 A N 1.525 124.363 122.820 0.030 0.000 1.873 12 A HA -0.100 4.220 4.320 0.000 0.000 0.215 12 A C 2.387 180.014 177.584 0.073 0.000 1.186 12 A CA 1.826 53.888 52.037 0.042 0.000 0.616 12 A CB -0.744 18.271 19.000 0.026 0.000 0.823 12 A HN 0.326 nan 8.150 nan 0.000 0.442 13 A N -1.642 121.236 122.820 0.097 0.000 1.877 13 A HA -0.198 4.122 4.320 0.000 0.000 0.216 13 A C 2.172 179.882 177.584 0.209 0.000 1.186 13 A CA 1.323 53.450 52.037 0.149 0.000 0.620 13 A CB -0.953 18.151 19.000 0.174 0.000 0.822 13 A HN 0.819 nan 8.150 nan 0.000 0.443 14 W N 0.543 121.835 121.300 -0.014 0.000 2.402 14 W HA -0.118 4.541 4.660 -0.000 0.000 0.286 14 W C 2.133 178.656 176.519 0.007 0.000 1.221 14 W CA 1.051 58.393 57.345 -0.005 0.000 1.257 14 W CB -0.158 29.261 29.460 -0.069 0.000 1.120 14 W HN 0.436 nan 8.180 nan 0.000 0.551 15 G N 0.838 109.701 108.800 0.104 0.000 2.421 15 G HA2 -0.273 3.687 3.960 0.000 0.000 0.216 15 G HA3 -0.273 3.687 3.960 0.000 0.000 0.216 15 G C 1.564 176.446 174.900 -0.030 0.000 1.171 15 G CA 0.766 45.877 45.100 0.017 0.000 0.775 15 G HN 0.040 nan 8.290 nan 0.000 0.543 16 K N 0.399 120.802 120.400 0.005 0.000 2.097 16 K HA 0.002 4.322 4.320 0.000 0.000 0.206 16 K C 2.571 179.158 176.600 -0.023 0.000 1.049 16 K CA 0.609 56.902 56.287 0.010 0.000 0.933 16 K CB -0.838 31.692 32.500 0.051 0.000 0.717 16 K HN 0.277 nan 8.250 nan 0.000 0.442 17 V N 0.769 120.621 119.914 -0.103 0.000 2.343 17 V HA -0.204 3.916 4.120 0.000 0.000 0.247 17 V C 1.862 177.791 176.094 -0.275 0.000 1.051 17 V CA 1.726 63.904 62.300 -0.204 0.000 1.036 17 V CB -1.222 30.257 31.823 -0.575 0.000 0.654 17 V HN 0.605 nan 8.190 nan 0.000 0.451 18 G N 0.278 108.894 108.800 -0.306 0.000 2.672 18 G HA2 -0.395 3.565 3.960 0.000 0.000 0.324 18 G HA3 -0.395 3.565 3.960 0.000 0.000 0.324 18 G C 1.182 175.892 174.900 -0.316 0.000 1.286 18 G CA 0.906 45.857 45.100 -0.249 0.000 1.004 18 G HN 1.135 nan 8.290 nan 0.000 0.548 19 A N -1.206 121.432 122.820 -0.304 0.000 2.172 19 A HA 0.081 4.401 4.320 0.000 0.000 0.216 19 A C 1.773 179.053 177.584 -0.506 0.000 1.154 19 A CA 1.966 53.780 52.037 -0.373 0.000 0.701 19 A CB -0.508 18.272 19.000 -0.367 0.000 0.789 19 A HN 0.719 nan 8.150 nan 0.000 0.465 20 H N -0.800 117.976 119.070 -0.490 0.000 2.547 20 H HA 0.248 4.804 4.556 -0.000 0.000 0.266 20 H C 2.241 176.974 175.328 -0.991 0.000 0.988 20 H CA 0.604 56.175 56.048 -0.796 0.000 1.147 20 H CB -0.118 28.976 29.762 -1.114 0.000 1.365 20 H HN 0.568 nan 8.280 nan 0.000 0.589 21 A N 1.101 123.564 122.820 -0.596 0.000 1.892 21 A HA -0.158 4.162 4.320 0.000 0.000 0.218 21 A C 2.795 180.274 177.584 -0.174 0.000 1.188 21 A CA 1.718 53.481 52.037 -0.457 0.000 0.631 21 A CB -1.170 17.597 19.000 -0.388 0.000 0.822 21 A HN 0.456 nan 8.150 nan 0.000 0.447 22 G N -0.589 108.126 108.800 -0.141 0.000 2.446 22 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 22 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 22 G C 1.416 176.292 174.900 -0.040 0.000 1.168 22 G CA 1.179 46.248 45.100 -0.051 0.000 0.771 22 G HN 0.661 nan 8.290 nan 0.000 0.551 23 E N -0.480 119.648 120.200 -0.119 0.000 2.077 23 E HA -0.141 4.209 4.350 0.000 0.000 0.193 23 E C 2.319 178.974 176.600 0.091 0.000 0.989 23 E CA 1.139 57.511 56.400 -0.046 0.000 0.800 23 E CB -0.218 29.420 29.700 -0.103 0.000 0.746 23 E HN 0.513 nan 8.360 nan 0.000 0.452 24 Y N 0.153 120.397 120.300 -0.093 0.000 2.242 24 Y HA -0.037 4.513 4.550 -0.000 0.000 0.291 24 Y C 2.514 178.422 175.900 0.014 0.000 1.137 24 Y CA 1.029 59.079 58.100 -0.083 0.000 1.181 24 Y CB -1.230 37.160 38.460 -0.117 0.000 0.989 24 Y HN 0.086 nan 8.280 nan 0.000 0.527 25 G N -0.434 108.489 108.800 0.205 0.000 2.408 25 G HA2 -0.162 3.798 3.960 0.000 0.000 0.217 25 G HA3 -0.162 3.798 3.960 0.000 0.000 0.217 25 G C 1.959 176.925 174.900 0.109 0.000 1.150 25 G CA 1.073 46.271 45.100 0.163 0.000 0.776 25 G HN 0.449 nan 8.290 nan 0.000 0.542 26 A N 0.720 123.602 122.820 0.103 0.000 1.902 26 A HA -0.026 4.294 4.320 0.000 0.000 0.217 26 A C 2.153 179.790 177.584 0.087 0.000 1.181 26 A CA 2.005 54.100 52.037 0.097 0.000 0.623 26 A CB -0.437 18.613 19.000 0.083 0.000 0.818 26 A HN 0.480 nan 8.150 nan 0.000 0.443 27 E N -0.163 120.098 120.200 0.102 0.000 2.106 27 E HA -0.068 4.282 4.350 0.000 0.000 0.192 27 E C 2.108 178.734 176.600 0.043 0.000 0.984 27 E CA 0.897 57.354 56.400 0.095 0.000 0.806 27 E CB -0.252 29.529 29.700 0.135 0.000 0.750 27 E HN 0.516 nan 8.360 nan 0.000 0.458 28 A N 1.210 124.051 122.820 0.035 0.000 1.908 28 A HA -0.169 4.151 4.320 0.000 0.000 0.218 28 A C 2.199 179.730 177.584 -0.088 0.000 1.181 28 A CA 1.242 53.272 52.037 -0.011 0.000 0.627 28 A CB -0.702 18.313 19.000 0.025 0.000 0.818 28 A HN 0.320 nan 8.150 nan 0.000 0.445 29 L N -0.980 120.173 121.223 -0.116 0.000 2.046 29 L HA -0.202 4.138 4.340 0.000 0.000 0.208 29 L C 2.687 179.325 176.870 -0.386 0.000 1.077 29 L CA 1.833 56.453 54.840 -0.367 0.000 0.747 29 L CB -0.493 41.426 42.059 -0.233 0.000 0.896 29 L HN 0.586 nan 8.230 nan 0.000 0.432 30 E N 0.375 120.545 120.200 -0.051 0.000 2.077 30 E HA -0.226 4.124 4.350 0.000 0.000 0.193 30 E C 2.365 178.991 176.600 0.045 0.000 0.989 30 E CA 1.010 57.469 56.400 0.098 0.000 0.800 30 E CB 0.128 29.918 29.700 0.149 0.000 0.746 30 E HN 0.358 nan 8.360 nan 0.000 0.452 31 R N 0.040 120.533 120.500 -0.012 0.000 2.081 31 R HA -0.130 4.211 4.340 0.000 0.000 0.235 31 R C 2.542 178.819 176.300 -0.038 0.000 1.131 31 R CA 1.751 57.835 56.100 -0.026 0.000 0.960 31 R CB -0.312 29.965 30.300 -0.037 0.000 0.856 31 R HN 0.326 nan 8.270 nan 0.000 0.436 32 M N -0.016 119.547 119.600 -0.062 0.000 2.086 32 M HA -0.167 4.313 4.480 0.000 0.000 0.261 32 M C 1.338 177.687 176.300 0.082 0.000 1.067 32 M CA 1.784 57.112 55.300 0.046 0.000 1.116 32 M CB -0.039 32.477 32.600 -0.139 0.000 1.348 32 M HN 0.021 nan 8.290 nan 0.000 0.407 33 F N 0.604 120.590 119.950 0.061 0.000 2.171 33 F HA -0.157 4.371 4.527 0.000 0.000 0.300 33 F C 2.154 177.959 175.800 0.009 0.000 1.090 33 F CA 1.166 59.188 58.000 0.036 0.000 1.293 33 F CB -0.990 38.007 39.000 -0.006 0.000 1.013 33 F HN 0.171 nan 8.300 nan 0.000 0.486 34 L N -1.435 119.878 121.223 0.149 0.000 2.068 34 L HA -0.140 4.200 4.340 0.000 0.000 0.204 34 L C 2.421 179.234 176.870 -0.095 0.000 1.076 34 L CA 1.042 55.902 54.840 0.033 0.000 0.753 34 L CB -0.527 41.534 42.059 0.003 0.000 0.910 34 L HN 0.008 nan 8.230 nan 0.000 0.439 35 S N -0.700 114.843 115.700 -0.262 0.000 2.406 35 S HA 0.003 4.473 4.470 0.000 0.000 0.228 35 S C 0.124 174.195 174.600 -0.883 0.000 1.020 35 S CA 0.834 58.624 58.200 -0.682 0.000 0.965 35 S CB 0.028 62.541 63.200 -1.144 0.000 0.798 35 S HN 0.207 nan 8.310 nan 0.000 0.488 36 F N 0.879 120.880 119.950 0.083 0.000 2.769 36 F HA 0.365 4.892 4.527 0.000 0.000 0.358 36 F C -2.047 173.830 175.800 0.128 0.000 1.285 36 F CA -2.533 55.520 58.000 0.088 0.000 1.199 36 F CB 1.041 40.086 39.000 0.076 0.000 1.558 36 F HN -0.072 nan 8.300 nan 0.000 0.583 37 P HA -0.183 nan 4.420 nan 0.000 0.221 37 P C 1.546 178.959 177.300 0.189 0.000 1.145 37 P CA 1.648 64.853 63.100 0.174 0.000 0.795 37 P CB -0.160 31.596 31.700 0.094 0.000 0.775 38 T N -2.667 112.004 114.554 0.195 0.000 2.929 38 T HA -0.140 4.210 4.350 0.000 0.000 0.271 38 T C 1.752 176.600 174.700 0.246 0.000 1.085 38 T CA 1.976 64.178 62.100 0.170 0.000 1.125 38 T CB -1.819 67.138 68.868 0.149 0.000 0.874 38 T HN 0.272 nan 8.240 nan 0.000 0.494 39 T N 0.333 115.093 114.554 0.343 0.000 2.881 39 T HA -0.004 4.346 4.350 0.000 0.000 0.270 39 T C 1.809 176.858 174.700 0.581 0.000 1.068 39 T CA 0.766 63.151 62.100 0.475 0.000 1.131 39 T CB -0.472 68.644 68.868 0.413 0.000 0.871 39 T HN 0.454 nan 8.240 nan 0.000 0.479 40 K N 1.326 121.959 120.400 0.388 0.000 2.362 40 K HA -0.059 4.261 4.320 0.000 0.000 0.200 40 K C 2.579 179.244 176.600 0.107 0.000 1.046 40 K CA 1.542 57.910 56.287 0.134 0.000 0.952 40 K CB -0.482 31.982 32.500 -0.060 0.000 0.753 40 K HN 0.701 nan 8.250 nan 0.000 0.466 41 T N -2.007 112.600 114.554 0.089 0.000 3.051 41 T HA -0.136 4.215 4.350 0.000 0.000 0.269 41 T C 1.520 176.119 174.700 -0.169 0.000 1.127 41 T CA 0.792 62.847 62.100 -0.074 0.000 1.107 41 T CB -0.292 68.487 68.868 -0.148 0.000 0.898 41 T HN 0.183 nan 8.240 nan 0.000 0.517 42 Y N 0.110 120.392 120.300 -0.030 0.000 2.544 42 Y HA 0.374 4.924 4.550 0.000 0.000 0.286 42 Y C 0.460 176.013 175.900 -0.579 0.000 1.141 42 Y CA -0.362 57.579 58.100 -0.264 0.000 1.299 42 Y CB 0.152 38.434 38.460 -0.297 0.000 1.030 42 Y HN 0.248 nan 8.280 nan 0.000 0.543 43 F N 0.467 120.320 119.950 -0.161 0.000 2.739 43 F HA 0.325 4.852 4.527 -0.000 0.000 0.345 43 F C -1.623 174.020 175.800 -0.262 0.000 1.373 43 F CA -2.513 55.252 58.000 -0.392 0.000 1.160 43 F CB 0.389 38.929 39.000 -0.767 0.000 1.137 43 F HN -0.108 nan 8.300 nan 0.000 0.524 44 P HA -0.203 nan 4.420 nan 0.000 0.218 44 P C 1.033 178.206 177.300 -0.212 0.000 1.149 44 P CA 1.740 64.706 63.100 -0.224 0.000 0.817 44 P CB 0.159 31.639 31.700 -0.367 0.000 0.785 45 H N -2.061 117.094 119.070 0.140 0.000 2.539 45 H HA 0.177 4.733 4.556 -0.000 0.000 0.267 45 H C 0.568 176.072 175.328 0.293 0.000 0.982 45 H CA -0.053 56.105 56.048 0.182 0.000 1.146 45 H CB -0.358 29.499 29.762 0.158 0.000 1.382 45 H HN 0.129 nan 8.280 nan 0.000 0.577 46 F N 1.639 121.644 119.950 0.091 0.000 2.382 46 F HA 0.098 4.625 4.527 -0.000 0.000 0.331 46 F C 0.937 176.731 175.800 -0.009 0.000 1.121 46 F CA -1.382 56.649 58.000 0.052 0.000 1.183 46 F CB 0.650 39.666 39.000 0.027 0.000 1.207 46 F HN -0.044 nan 8.300 nan 0.000 0.555 47 D N 2.852 123.311 120.400 0.098 0.000 2.336 47 D HA 0.177 4.817 4.640 0.000 0.000 0.249 47 D C -0.002 176.331 176.300 0.054 0.000 1.213 47 D CA 0.138 54.163 54.000 0.043 0.000 0.870 47 D CB 0.380 41.177 40.800 -0.005 0.000 1.076 47 D HN 0.493 nan 8.370 nan 0.000 0.483 48 L N 2.747 123.976 121.223 0.011 0.000 2.818 48 L HA 0.143 4.483 4.340 0.000 0.000 0.243 48 L C 0.899 177.773 176.870 0.008 0.000 1.185 48 L CA -0.428 54.386 54.840 -0.043 0.000 0.988 48 L CB -0.156 41.751 42.059 -0.252 0.000 1.292 48 L HN 0.310 nan 8.230 nan 0.000 0.519 49 S N -1.815 113.900 115.700 0.025 0.000 2.584 49 S HA 0.041 4.511 4.470 0.000 0.000 0.270 49 S C 0.120 174.767 174.600 0.078 0.000 1.346 49 S CA -0.478 57.754 58.200 0.053 0.000 1.018 49 S CB 0.508 63.732 63.200 0.040 0.000 0.899 49 S HN 0.327 nan 8.310 nan 0.000 0.542 50 H N 0.789 119.881 119.070 0.037 0.000 3.094 50 H HA 0.350 4.906 4.556 -0.000 0.000 0.320 50 H C 1.612 176.965 175.328 0.042 0.000 1.000 50 H CA 1.491 57.565 56.048 0.044 0.000 1.413 50 H CB -0.374 29.407 29.762 0.032 0.000 1.405 50 H HN 1.203 nan 8.280 nan 0.000 0.586 51 G N 3.079 111.496 108.800 -0.639 0.000 2.179 51 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 51 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 51 G C 0.513 175.317 174.900 -0.159 0.000 0.977 51 G CA 0.576 45.413 45.100 -0.439 0.000 0.641 51 G HN 1.092 nan 8.290 nan 0.000 0.533 52 S N 0.395 116.044 115.700 -0.085 0.000 2.626 52 S HA 0.434 4.904 4.470 0.000 0.000 0.303 52 S C 1.878 176.463 174.600 -0.025 0.000 1.256 52 S CA 0.738 58.919 58.200 -0.032 0.000 1.069 52 S CB 1.016 64.220 63.200 0.006 0.000 0.807 52 S HN 1.788 nan 8.310 nan 0.000 0.500 53 A N 4.016 126.817 122.820 -0.032 0.000 2.015 53 A HA -0.088 4.232 4.320 0.000 0.000 0.219 53 A C 2.185 179.752 177.584 -0.029 0.000 1.163 53 A CA 1.585 53.606 52.037 -0.027 0.000 0.646 53 A CB -0.776 18.206 19.000 -0.031 0.000 0.806 53 A HN 0.987 nan 8.150 nan 0.000 0.448 54 Q N -0.315 119.449 119.800 -0.062 0.000 2.119 54 Q HA -0.106 4.234 4.340 0.000 0.000 0.201 54 Q C 1.799 177.786 176.000 -0.021 0.000 0.972 54 Q CA 1.774 57.494 55.803 -0.139 0.000 0.847 54 Q CB -0.146 28.404 28.738 -0.313 0.000 0.903 54 Q HN 0.407 nan 8.270 nan 0.000 0.433 55 V N 1.120 121.083 119.914 0.082 0.000 2.379 55 V HA -0.221 3.899 4.120 0.000 0.000 0.245 55 V C 2.095 178.293 176.094 0.174 0.000 1.044 55 V CA 1.807 64.240 62.300 0.222 0.000 1.036 55 V CB -0.430 31.525 31.823 0.220 0.000 0.664 55 V HN 0.324 nan 8.190 nan 0.000 0.453 56 K N 0.488 120.941 120.400 0.088 0.000 2.103 56 K HA -0.129 4.191 4.320 0.000 0.000 0.207 56 K C 2.241 178.885 176.600 0.072 0.000 1.048 56 K CA 1.582 57.907 56.287 0.063 0.000 0.930 56 K CB -0.608 31.905 32.500 0.021 0.000 0.716 56 K HN 0.556 nan 8.250 nan 0.000 0.444 57 G N 0.353 109.196 108.800 0.071 0.000 2.408 57 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 57 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 57 G C 1.312 176.291 174.900 0.132 0.000 1.150 57 G CA 0.924 46.067 45.100 0.071 0.000 0.776 57 G HN 0.357 nan 8.290 nan 0.000 0.542 58 H N 0.515 119.662 119.070 0.127 0.000 2.428 58 H HA 0.083 4.639 4.556 0.000 0.000 0.296 58 H C 2.622 178.062 175.328 0.188 0.000 1.062 58 H CA 1.516 57.699 56.048 0.226 0.000 1.350 58 H CB -0.317 29.711 29.762 0.443 0.000 1.403 58 H HN 0.226 nan 8.280 nan 0.000 0.533 59 G N 0.419 109.299 108.800 0.133 0.000 2.432 59 G HA2 -0.302 3.658 3.960 0.000 0.000 0.219 59 G HA3 -0.302 3.658 3.960 0.000 0.000 0.219 59 G C 1.671 176.598 174.900 0.044 0.000 1.135 59 G CA 0.764 45.911 45.100 0.079 0.000 0.767 59 G HN 0.451 nan 8.290 nan 0.000 0.550 60 K N 0.657 121.078 120.400 0.036 0.000 2.057 60 K HA -0.044 4.276 4.320 0.000 0.000 0.206 60 K C 2.408 179.025 176.600 0.028 0.000 1.050 60 K CA 1.163 57.468 56.287 0.030 0.000 0.935 60 K CB -0.175 32.337 32.500 0.020 0.000 0.715 60 K HN 0.214 nan 8.250 nan 0.000 0.439 61 K N 0.392 120.785 120.400 -0.010 0.000 2.026 61 K HA -0.114 4.206 4.320 0.000 0.000 0.208 61 K C 2.085 178.680 176.600 -0.007 0.000 1.048 61 K CA 1.601 57.877 56.287 -0.018 0.000 0.929 61 K CB -0.199 32.261 32.500 -0.066 0.000 0.713 61 K HN -0.020 nan 8.250 nan 0.000 0.439 62 V N 1.678 121.554 119.914 -0.063 0.000 2.287 62 V HA -0.305 3.815 4.120 0.000 0.000 0.248 62 V C 2.449 178.612 176.094 0.115 0.000 1.053 62 V CA 2.156 64.470 62.300 0.023 0.000 1.027 62 V CB -0.842 30.996 31.823 0.025 0.000 0.646 62 V HN 0.398 nan 8.190 nan 0.000 0.447 63 A N -0.146 122.770 122.820 0.160 0.000 1.908 63 A HA -0.269 4.051 4.320 0.000 0.000 0.218 63 A C 2.003 179.759 177.584 0.287 0.000 1.181 63 A CA 2.099 54.315 52.037 0.299 0.000 0.627 63 A CB -0.670 18.471 19.000 0.234 0.000 0.818 63 A HN 0.560 nan 8.150 nan 0.000 0.445 64 D N -0.044 120.460 120.400 0.174 0.000 2.178 64 D HA -0.022 4.618 4.640 0.000 0.000 0.202 64 D C 2.154 178.543 176.300 0.148 0.000 0.974 64 D CA 1.349 55.444 54.000 0.158 0.000 0.841 64 D CB -0.337 40.525 40.800 0.103 0.000 0.953 64 D HN 0.450 nan 8.370 nan 0.000 0.478 65 A N 0.545 123.438 122.820 0.122 0.000 1.930 65 A HA -0.068 4.252 4.320 0.000 0.000 0.217 65 A C 2.357 179.996 177.584 0.092 0.000 1.175 65 A CA 0.663 52.760 52.037 0.100 0.000 0.627 65 A CB -0.578 18.474 19.000 0.086 0.000 0.815 65 A HN 0.180 nan 8.150 nan 0.000 0.443 66 L N -0.852 120.425 121.223 0.090 0.000 2.056 66 L HA -0.129 4.211 4.340 0.000 0.000 0.207 66 L C 2.744 179.591 176.870 -0.039 0.000 1.078 66 L CA 1.642 56.482 54.840 -0.001 0.000 0.749 66 L CB -0.901 41.074 42.059 -0.140 0.000 0.901 66 L HN 0.317 nan 8.230 nan 0.000 0.433 67 T N -0.501 114.145 114.554 0.154 0.000 2.720 67 T HA -0.216 4.134 4.350 0.000 0.000 0.268 67 T C 1.683 176.465 174.700 0.138 0.000 1.037 67 T CA 1.851 64.096 62.100 0.241 0.000 1.144 67 T CB -0.349 68.762 68.868 0.405 0.000 0.864 67 T HN 0.287 nan 8.240 nan 0.000 0.444 68 N N 1.319 120.113 118.700 0.157 0.000 2.120 68 N HA -0.036 4.705 4.740 0.000 0.000 0.188 68 N C 1.907 177.565 175.510 0.248 0.000 1.024 68 N CA 1.478 54.653 53.050 0.208 0.000 0.852 68 N CB -0.459 38.133 38.487 0.176 0.000 1.003 68 N HN 0.363 nan 8.380 nan 0.000 0.424 69 A N -0.033 122.892 122.820 0.175 0.000 1.902 69 A HA -0.063 4.257 4.320 0.000 0.000 0.217 69 A C 2.430 180.148 177.584 0.223 0.000 1.181 69 A CA 1.580 53.742 52.037 0.209 0.000 0.623 69 A CB -0.942 18.159 19.000 0.168 0.000 0.818 69 A HN 0.174 nan 8.150 nan 0.000 0.443 70 V N -0.138 119.820 119.914 0.074 0.000 2.332 70 V HA -0.274 3.846 4.120 0.000 0.000 0.248 70 V C 2.984 179.032 176.094 -0.077 0.000 1.055 70 V CA 2.011 64.222 62.300 -0.149 0.000 1.038 70 V CB -1.100 30.534 31.823 -0.317 0.000 0.651 70 V HN 0.616 nan 8.190 nan 0.000 0.450 71 A N -1.187 121.593 122.820 -0.066 0.000 2.066 71 A HA -0.139 4.181 4.320 0.000 0.000 0.218 71 A C 1.498 178.811 177.584 -0.452 0.000 1.157 71 A CA 1.323 53.227 52.037 -0.222 0.000 0.670 71 A CB -0.510 18.348 19.000 -0.237 0.000 0.804 71 A HN 0.756 nan 8.150 nan 0.000 0.453 72 H N -2.176 116.917 119.070 0.038 0.000 2.492 72 H HA 0.282 4.838 4.556 0.000 0.000 0.264 72 H C 1.108 176.462 175.328 0.043 0.000 1.150 72 H CA 0.066 56.135 56.048 0.036 0.000 0.962 72 H CB 0.540 30.324 29.762 0.037 0.000 1.766 72 H HN 0.120 nan 8.280 nan 0.000 0.589 73 V N 0.306 120.272 119.914 0.087 0.000 2.546 73 V HA -0.269 3.851 4.120 0.000 0.000 0.254 73 V C 1.233 177.372 176.094 0.076 0.000 1.076 73 V CA 2.175 64.539 62.300 0.106 0.000 1.087 73 V CB 0.006 31.864 31.823 0.059 0.000 0.674 73 V HN 0.539 nan 8.190 nan 0.000 0.470 74 D N -0.436 119.998 120.400 0.056 0.000 2.277 74 D HA 0.002 4.642 4.640 0.000 0.000 0.208 74 D C 0.782 177.105 176.300 0.038 0.000 0.962 74 D CA 1.099 55.122 54.000 0.039 0.000 0.865 74 D CB 0.043 40.861 40.800 0.030 0.000 0.939 74 D HN 0.536 nan 8.370 nan 0.000 0.510 75 D N -0.526 119.912 120.400 0.064 0.000 2.714 75 D HA 0.144 4.784 4.640 0.000 0.000 0.264 75 D C 0.945 177.270 176.300 0.042 0.000 1.231 75 D CA -0.130 53.893 54.000 0.038 0.000 0.802 75 D CB 0.035 40.861 40.800 0.043 0.000 1.319 75 D HN -0.148 nan 8.370 nan 0.000 0.528 76 M N 0.435 120.046 119.600 0.019 0.000 2.175 76 M HA 0.008 4.488 4.480 0.000 0.000 0.264 76 M C -0.899 175.388 176.300 -0.022 0.000 1.063 76 M CA 1.349 56.654 55.300 0.009 0.000 1.119 76 M CB -0.784 31.801 32.600 -0.026 0.000 1.377 76 M HN 0.160 nan 8.290 nan 0.000 0.415 77 P HA -0.158 nan 4.420 nan 0.000 0.215 77 P C 1.087 178.446 177.300 0.099 0.000 1.157 77 P CA 1.235 64.250 63.100 -0.143 0.000 0.868 77 P CB -0.180 31.279 31.700 -0.402 0.000 0.788 78 N N -0.252 118.476 118.700 0.046 0.000 2.058 78 N HA -0.140 4.600 4.740 0.000 0.000 0.191 78 N C 1.648 177.168 175.510 0.017 0.000 1.037 78 N CA 1.872 54.958 53.050 0.058 0.000 0.848 78 N CB -0.847 37.650 38.487 0.017 0.000 1.021 78 N HN -0.060 nan 8.380 nan 0.000 0.422 79 A N 0.637 123.435 122.820 -0.036 0.000 1.972 79 A HA -0.020 4.300 4.320 0.000 0.000 0.219 79 A C 1.979 179.547 177.584 -0.027 0.000 1.169 79 A CA 0.940 52.907 52.037 -0.118 0.000 0.635 79 A CB -0.410 18.499 19.000 -0.152 0.000 0.810 79 A HN 0.377 nan 8.150 nan 0.000 0.446 80 L N 0.475 121.723 121.223 0.042 0.000 2.818 80 L HA 0.060 4.401 4.340 0.000 0.000 0.243 80 L C 2.090 179.033 176.870 0.121 0.000 1.185 80 L CA 0.484 55.368 54.840 0.072 0.000 0.988 80 L CB -0.014 42.080 42.059 0.058 0.000 1.292 80 L HN 0.473 nan 8.230 nan 0.000 0.519 81 S N 0.654 116.425 115.700 0.120 0.000 2.374 81 S HA -0.268 4.202 4.470 0.000 0.000 0.227 81 S C 2.200 176.779 174.600 -0.034 0.000 1.037 81 S CA 1.188 59.418 58.200 0.049 0.000 1.024 81 S CB -0.291 62.922 63.200 0.021 0.000 0.861 81 S HN 0.427 nan 8.310 nan 0.000 0.456 82 A N 1.983 124.800 122.820 -0.004 0.000 1.902 82 A HA 0.144 4.464 4.320 0.000 0.000 0.217 82 A C 2.358 179.971 177.584 0.048 0.000 1.181 82 A CA 1.412 53.445 52.037 -0.005 0.000 0.623 82 A CB -0.858 18.148 19.000 0.009 0.000 0.818 82 A HN 0.525 nan 8.150 nan 0.000 0.443 83 L N -0.575 120.710 121.223 0.102 0.000 2.141 83 L HA -0.139 4.201 4.340 0.000 0.000 0.209 83 L C 2.940 179.971 176.870 0.268 0.000 1.094 83 L CA 1.425 56.392 54.840 0.212 0.000 0.763 83 L CB -0.344 41.834 42.059 0.197 0.000 0.908 83 L HN 0.554 nan 8.230 nan 0.000 0.437 84 S N -0.115 115.680 115.700 0.159 0.000 2.368 84 S HA -0.258 4.212 4.470 0.000 0.000 0.224 84 S C 1.673 176.390 174.600 0.194 0.000 1.029 84 S CA 1.864 60.163 58.200 0.165 0.000 0.988 84 S CB -0.173 63.110 63.200 0.137 0.000 0.838 84 S HN 0.521 nan 8.310 nan 0.000 0.462 85 D N 0.219 120.655 120.400 0.060 0.000 2.104 85 D HA -0.133 4.507 4.640 0.000 0.000 0.194 85 D C 1.974 178.316 176.300 0.071 0.000 0.994 85 D CA 1.392 55.367 54.000 -0.042 0.000 0.830 85 D CB -0.338 40.308 40.800 -0.257 0.000 0.959 85 D HN 0.378 nan 8.370 nan 0.000 0.452 86 L N -0.157 121.108 121.223 0.071 0.000 1.994 86 L HA -0.128 4.212 4.340 0.000 0.000 0.208 86 L C 1.898 178.776 176.870 0.014 0.000 1.071 86 L CA 2.033 56.885 54.840 0.019 0.000 0.745 86 L CB -0.868 41.175 42.059 -0.026 0.000 0.892 86 L HN 0.174 nan 8.230 nan 0.000 0.431 87 H N -1.103 118.048 119.070 0.136 0.000 2.436 87 H HA 0.212 4.768 4.556 0.000 0.000 0.294 87 H C 1.971 177.394 175.328 0.160 0.000 1.048 87 H CA 1.214 57.367 56.048 0.174 0.000 1.353 87 H CB -0.136 29.806 29.762 0.300 0.000 1.414 87 H HN 0.487 nan 8.280 nan 0.000 0.536 88 A N -0.228 122.740 122.820 0.247 0.000 1.942 88 A HA -0.002 4.318 4.320 0.000 0.000 0.209 88 A C 1.610 179.234 177.584 0.067 0.000 1.214 88 A CA 0.561 52.669 52.037 0.117 0.000 0.686 88 A CB -0.104 18.905 19.000 0.015 0.000 0.871 88 A HN 0.437 nan 8.150 nan 0.000 0.460 89 H N -0.611 118.474 119.070 0.026 0.000 2.431 89 H HA 0.118 4.674 4.556 -0.000 0.000 0.295 89 H C 1.668 177.002 175.328 0.010 0.000 1.038 89 H CA 1.255 57.305 56.048 0.005 0.000 1.360 89 H CB 0.304 30.051 29.762 -0.025 0.000 1.433 89 H HN 0.397 nan 8.280 nan 0.000 0.536 90 K N 0.424 120.910 120.400 0.143 0.000 2.141 90 K HA 0.121 4.441 4.320 0.000 0.000 0.202 90 K C 2.088 178.718 176.600 0.050 0.000 1.045 90 K CA 0.271 56.598 56.287 0.067 0.000 0.971 90 K CB 0.439 32.955 32.500 0.026 0.000 0.795 90 K HN 0.041 nan 8.250 nan 0.000 0.459 91 L N 0.117 121.371 121.223 0.051 0.000 2.416 91 L HA 0.140 4.480 4.340 0.000 0.000 0.216 91 L C -0.005 176.948 176.870 0.138 0.000 1.098 91 L CA 0.046 54.925 54.840 0.064 0.000 0.840 91 L CB 0.012 42.075 42.059 0.007 0.000 0.981 91 L HN 0.106 nan 8.230 nan 0.000 0.462 92 R N -0.143 120.442 120.500 0.141 0.000 3.267 92 R HA -0.128 4.212 4.340 0.000 0.000 0.254 92 R C -0.586 175.853 176.300 0.231 0.000 0.993 92 R CA -0.035 56.157 56.100 0.153 0.000 0.670 92 R CB -2.248 28.116 30.300 0.107 0.000 1.125 92 R HN 0.014 nan 8.270 nan 0.000 0.434 93 V N 1.197 121.257 119.914 0.243 0.000 2.529 93 V HA -0.024 4.096 4.120 0.000 0.000 0.292 93 V C 1.153 177.375 176.094 0.214 0.000 1.028 93 V CA -0.012 62.379 62.300 0.152 0.000 1.074 93 V CB 0.881 32.687 31.823 -0.030 0.000 0.958 93 V HN 0.251 nan 8.190 nan 0.000 0.481 94 D N 8.358 128.878 120.400 0.199 0.000 2.458 94 D HA 0.045 4.685 4.640 0.000 0.000 0.243 94 D C -1.163 175.244 176.300 0.179 0.000 1.146 94 D CA -1.551 52.550 54.000 0.169 0.000 0.877 94 D CB 1.817 42.716 40.800 0.164 0.000 1.176 94 D HN 0.277 nan 8.370 nan 0.000 0.461 95 P HA -0.171 nan 4.420 nan 0.000 0.221 95 P C 1.626 179.036 177.300 0.183 0.000 1.145 95 P CA 0.345 63.603 63.100 0.263 0.000 0.795 95 P CB 0.266 32.024 31.700 0.098 0.000 0.775 96 V N 0.946 120.909 119.914 0.081 0.000 2.392 96 V HA -0.239 3.881 4.120 0.000 0.000 0.249 96 V C 2.108 178.175 176.094 -0.045 0.000 1.059 96 V CA 2.027 64.334 62.300 0.011 0.000 1.051 96 V CB -1.101 30.717 31.823 -0.008 0.000 0.658 96 V HN 0.100 nan 8.190 nan 0.000 0.455 97 N N -0.443 118.211 118.700 -0.077 0.000 2.309 97 N HA -0.129 4.611 4.740 0.000 0.000 0.182 97 N C 1.676 177.003 175.510 -0.304 0.000 1.018 97 N CA 1.693 54.609 53.050 -0.224 0.000 0.876 97 N CB -0.375 37.897 38.487 -0.358 0.000 0.972 97 N HN 0.556 nan 8.380 nan 0.000 0.434 98 F N 1.721 121.609 119.950 -0.104 0.000 2.186 98 F HA -0.021 4.506 4.527 0.000 0.000 0.299 98 F C 2.361 178.112 175.800 -0.082 0.000 1.090 98 F CA 0.924 58.866 58.000 -0.096 0.000 1.307 98 F CB -0.034 38.904 39.000 -0.103 0.000 1.019 98 F HN -0.083 nan 8.300 nan 0.000 0.489 99 K N 0.288 120.729 120.400 0.068 0.000 2.097 99 K HA -0.124 4.196 4.320 0.000 0.000 0.206 99 K C 1.972 178.546 176.600 -0.043 0.000 1.049 99 K CA 1.177 57.471 56.287 0.012 0.000 0.933 99 K CB -0.326 32.157 32.500 -0.028 0.000 0.717 99 K HN 0.261 nan 8.250 nan 0.000 0.442 100 L N 0.382 121.510 121.223 -0.159 0.000 2.027 100 L HA -0.186 4.154 4.340 0.000 0.000 0.206 100 L C 2.387 179.231 176.870 -0.043 0.000 1.074 100 L CA 0.639 55.319 54.840 -0.266 0.000 0.745 100 L CB -0.494 41.251 42.059 -0.523 0.000 0.898 100 L HN 0.167 nan 8.230 nan 0.000 0.433 101 L N -0.448 120.732 121.223 -0.071 0.000 2.046 101 L HA -0.159 4.181 4.340 0.000 0.000 0.208 101 L C 2.620 179.505 176.870 0.025 0.000 1.077 101 L CA 1.708 56.523 54.840 -0.042 0.000 0.747 101 L CB -0.501 41.495 42.059 -0.105 0.000 0.896 101 L HN 0.085 nan 8.230 nan 0.000 0.432 102 S N -1.305 114.427 115.700 0.054 0.000 2.370 102 S HA -0.291 4.179 4.470 0.000 0.000 0.226 102 S C 1.953 176.625 174.600 0.120 0.000 1.033 102 S CA 1.525 59.778 58.200 0.088 0.000 1.011 102 S CB -0.649 62.606 63.200 0.091 0.000 0.852 102 S HN 0.766 nan 8.310 nan 0.000 0.457 103 H N 0.554 119.650 119.070 0.043 0.000 2.353 103 H HA -0.054 4.502 4.556 -0.000 0.000 0.300 103 H C 2.120 177.490 175.328 0.069 0.000 1.090 103 H CA 1.745 57.834 56.048 0.068 0.000 1.327 103 H CB -0.783 29.017 29.762 0.064 0.000 1.383 103 H HN 0.367 nan 8.280 nan 0.000 0.508 104 C N -0.119 119.152 119.300 -0.049 0.000 2.422 104 C HA -0.044 4.416 4.460 0.000 0.000 0.279 104 C C 2.830 177.754 174.990 -0.110 0.000 1.305 104 C CA 0.813 59.766 59.018 -0.109 0.000 1.757 104 C CB -1.202 26.552 27.740 0.024 0.000 1.962 104 C HN 0.616 nan 8.230 nan 0.000 0.499 105 L N 0.372 121.574 121.223 -0.035 0.000 2.056 105 L HA -0.033 4.307 4.340 0.000 0.000 0.207 105 L C 2.307 179.150 176.870 -0.046 0.000 1.078 105 L CA 1.753 56.601 54.840 0.012 0.000 0.749 105 L CB -0.539 41.581 42.059 0.102 0.000 0.901 105 L HN 0.284 nan 8.230 nan 0.000 0.433 106 L N -1.824 119.364 121.223 -0.057 0.000 2.083 106 L HA -0.194 4.146 4.340 0.000 0.000 0.209 106 L C 2.412 179.064 176.870 -0.364 0.000 1.083 106 L CA 0.866 55.637 54.840 -0.116 0.000 0.752 106 L CB -0.633 41.439 42.059 0.022 0.000 0.899 106 L HN 0.112 nan 8.230 nan 0.000 0.433 107 V N -0.501 119.198 119.914 -0.358 0.000 2.343 107 V HA -0.275 3.845 4.120 0.000 0.000 0.247 107 V C 2.552 178.441 176.094 -0.342 0.000 1.051 107 V CA 2.303 64.381 62.300 -0.369 0.000 1.036 107 V CB -0.689 30.911 31.823 -0.370 0.000 0.654 107 V HN 0.480 nan 8.190 nan 0.000 0.451 108 T N 0.354 114.749 114.554 -0.266 0.000 2.708 108 T HA -0.142 4.208 4.350 0.000 0.000 0.266 108 T C 1.873 176.358 174.700 -0.359 0.000 1.037 108 T CA 1.369 63.336 62.100 -0.222 0.000 1.146 108 T CB -0.302 68.493 68.868 -0.121 0.000 0.865 108 T HN 0.157 nan 8.240 nan 0.000 0.435 109 L N 1.328 122.296 121.223 -0.425 0.000 2.017 109 L HA 0.015 4.355 4.340 0.000 0.000 0.208 109 L C 2.849 179.285 176.870 -0.724 0.000 1.073 109 L CA 1.654 56.187 54.840 -0.511 0.000 0.745 109 L CB -1.471 40.406 42.059 -0.303 0.000 0.894 109 L HN 0.246 nan 8.230 nan 0.000 0.432 110 A N -0.651 121.511 122.820 -1.097 0.000 1.908 110 A HA -0.205 4.115 4.320 0.000 0.000 0.218 110 A C 2.467 179.770 177.584 -0.467 0.000 1.181 110 A CA 2.021 53.474 52.037 -0.974 0.000 0.627 110 A CB -0.946 17.567 19.000 -0.813 0.000 0.818 110 A HN 0.407 nan 8.150 nan 0.000 0.445 111 A N -1.940 120.621 122.820 -0.431 0.000 2.015 111 A HA -0.150 4.170 4.320 0.000 0.000 0.219 111 A C 1.986 179.258 177.584 -0.520 0.000 1.163 111 A CA 1.528 53.316 52.037 -0.415 0.000 0.646 111 A CB -0.669 18.066 19.000 -0.440 0.000 0.806 111 A HN 0.682 nan 8.150 nan 0.000 0.448 112 H N -1.472 117.377 119.070 -0.370 0.000 2.595 112 H HA 0.291 4.847 4.556 -0.000 0.000 0.265 112 H C 0.051 175.252 175.328 -0.212 0.000 0.953 112 H CA 0.476 56.322 56.048 -0.336 0.000 1.197 112 H CB 0.332 29.702 29.762 -0.653 0.000 1.438 112 H HN 0.328 nan 8.280 nan 0.000 0.531 113 L N 2.989 124.149 121.223 -0.106 0.000 2.784 113 L HA 0.205 4.545 4.340 0.000 0.000 0.241 113 L C -1.598 175.291 176.870 0.031 0.000 1.352 113 L CA -1.172 53.667 54.840 -0.003 0.000 0.911 113 L CB 1.143 43.239 42.059 0.061 0.000 1.227 113 L HN -0.065 nan 8.230 nan 0.000 0.501 114 P HA -0.153 nan 4.420 nan 0.000 0.222 114 P C 1.161 178.492 177.300 0.052 0.000 1.147 114 P CA 1.029 64.142 63.100 0.021 0.000 0.790 114 P CB 0.540 32.233 31.700 -0.012 0.000 0.780 115 A N -0.513 122.337 122.820 0.051 0.000 2.220 115 A HA 0.076 4.396 4.320 0.000 0.000 0.211 115 A C 1.842 179.467 177.584 0.068 0.000 1.176 115 A CA 0.545 52.613 52.037 0.051 0.000 0.834 115 A CB -0.019 19.002 19.000 0.035 0.000 0.868 115 A HN -0.016 nan 8.150 nan 0.000 0.488 116 E N -1.826 118.434 120.200 0.100 0.000 2.541 116 E HA 0.150 4.500 4.350 0.000 0.000 0.219 116 E C -0.631 176.066 176.600 0.161 0.000 0.922 116 E CA -0.237 56.228 56.400 0.109 0.000 1.095 116 E CB 0.124 29.886 29.700 0.104 0.000 1.112 116 E HN 0.447 nan 8.360 nan 0.000 0.516 117 F N 4.181 124.144 119.950 0.021 0.000 2.659 117 F HA 0.070 4.598 4.527 0.000 0.000 0.360 117 F C 0.702 176.535 175.800 0.054 0.000 1.218 117 F CA -0.392 57.625 58.000 0.028 0.000 1.317 117 F CB -0.487 38.507 39.000 -0.010 0.000 1.697 117 F HN -0.249 nan 8.300 nan 0.000 0.637 118 T N 0.950 115.447 114.554 -0.094 0.000 2.813 118 T HA 0.191 4.541 4.350 0.000 0.000 0.297 118 T C -1.555 173.032 174.700 -0.188 0.000 1.036 118 T CA -1.417 60.627 62.100 -0.093 0.000 1.044 118 T CB 1.183 70.022 68.868 -0.049 0.000 0.993 118 T HN 0.139 nan 8.240 nan 0.000 0.535 119 P HA -0.031 nan 4.420 nan 0.000 0.216 119 P C 1.608 178.829 177.300 -0.132 0.000 1.150 119 P CA 1.487 64.518 63.100 -0.116 0.000 0.837 119 P CB -0.252 31.405 31.700 -0.073 0.000 0.786 120 A N -0.902 121.860 122.820 -0.097 0.000 1.929 120 A HA -0.115 4.205 4.320 0.000 0.000 0.216 120 A C 2.315 179.853 177.584 -0.076 0.000 1.176 120 A CA 1.430 53.422 52.037 -0.075 0.000 0.628 120 A CB -1.570 17.402 19.000 -0.047 0.000 0.816 120 A HN 0.001 nan 8.150 nan 0.000 0.444 121 V N -0.359 119.494 119.914 -0.102 0.000 2.295 121 V HA -0.314 3.806 4.120 0.000 0.000 0.246 121 V C 2.437 178.457 176.094 -0.123 0.000 1.049 121 V CA 2.371 64.614 62.300 -0.094 0.000 1.024 121 V CB -1.001 30.763 31.823 -0.098 0.000 0.648 121 V HN 0.862 nan 8.190 nan 0.000 0.447 122 H N -0.015 118.760 119.070 -0.491 0.000 2.319 122 H HA -0.200 4.356 4.556 -0.000 0.000 0.299 122 H C 2.241 177.485 175.328 -0.140 0.000 1.092 122 H CA 1.519 57.251 56.048 -0.527 0.000 1.302 122 H CB 0.058 29.392 29.762 -0.713 0.000 1.373 122 H HN 0.425 nan 8.280 nan 0.000 0.497 123 A N 0.122 122.915 122.820 -0.045 0.000 1.877 123 A HA -0.173 4.147 4.320 0.000 0.000 0.216 123 A C 2.589 180.193 177.584 0.032 0.000 1.186 123 A CA 1.847 53.857 52.037 -0.046 0.000 0.620 123 A CB -0.784 18.164 19.000 -0.087 0.000 0.822 123 A HN 0.508 nan 8.150 nan 0.000 0.443 124 S N -0.249 115.468 115.700 0.029 0.000 2.383 124 S HA -0.034 4.436 4.470 0.000 0.000 0.227 124 S C 1.790 176.462 174.600 0.119 0.000 1.026 124 S CA 1.274 59.505 58.200 0.052 0.000 0.981 124 S CB -0.371 62.840 63.200 0.018 0.000 0.818 124 S HN 0.484 nan 8.310 nan 0.000 0.472 125 L N 1.291 122.602 121.223 0.147 0.000 2.109 125 L HA -0.088 4.252 4.340 0.000 0.000 0.207 125 L C 2.520 179.554 176.870 0.272 0.000 1.086 125 L CA 1.140 56.123 54.840 0.238 0.000 0.760 125 L CB -0.438 41.780 42.059 0.266 0.000 0.910 125 L HN 0.322 nan 8.230 nan 0.000 0.437 126 D N 0.603 121.144 120.400 0.235 0.000 2.097 126 D HA -0.205 4.435 4.640 0.000 0.000 0.195 126 D C 2.024 178.402 176.300 0.129 0.000 0.989 126 D CA 1.360 55.481 54.000 0.203 0.000 0.827 126 D CB 0.242 41.169 40.800 0.211 0.000 0.966 126 D HN 0.225 nan 8.370 nan 0.000 0.456 127 K N -0.522 119.945 120.400 0.113 0.000 2.057 127 K HA -0.138 4.182 4.320 0.000 0.000 0.207 127 K C 2.151 178.797 176.600 0.076 0.000 1.049 127 K CA 0.846 57.175 56.287 0.071 0.000 0.931 127 K CB -0.350 32.186 32.500 0.061 0.000 0.714 127 K HN 0.145 nan 8.250 nan 0.000 0.440 128 F N 1.738 121.681 119.950 -0.012 0.000 2.126 128 F HA -0.178 4.349 4.527 0.000 0.000 0.299 128 F C 1.601 177.372 175.800 -0.049 0.000 1.096 128 F CA 1.379 59.355 58.000 -0.040 0.000 1.255 128 F CB -0.200 38.768 39.000 -0.053 0.000 0.997 128 F HN -0.105 nan 8.300 nan 0.000 0.479 129 L N -0.082 121.039 121.223 -0.170 0.000 2.109 129 L HA -0.106 4.234 4.340 0.000 0.000 0.207 129 L C 2.826 179.582 176.870 -0.190 0.000 1.086 129 L CA 0.973 55.662 54.840 -0.250 0.000 0.760 129 L CB -1.161 40.885 42.059 -0.021 0.000 0.910 129 L HN 0.255 nan 8.230 nan 0.000 0.437 130 A N -0.692 122.069 122.820 -0.098 0.000 1.902 130 A HA -0.249 4.071 4.320 0.000 0.000 0.217 130 A C 2.555 180.046 177.584 -0.156 0.000 1.181 130 A CA 2.097 54.080 52.037 -0.090 0.000 0.623 130 A CB -0.701 18.275 19.000 -0.041 0.000 0.818 130 A HN 0.382 nan 8.150 nan 0.000 0.443 131 S N -0.621 114.971 115.700 -0.181 0.000 2.356 131 S HA -0.132 4.338 4.470 0.000 0.000 0.223 131 S C 1.920 176.353 174.600 -0.278 0.000 1.032 131 S CA 1.729 59.809 58.200 -0.200 0.000 1.005 131 S CB -0.543 62.563 63.200 -0.156 0.000 0.867 131 S HN 0.299 nan 8.310 nan 0.000 0.449 132 V N 1.593 121.264 119.914 -0.405 0.000 2.343 132 V HA -0.120 4.000 4.120 0.000 0.000 0.247 132 V C 2.722 178.604 176.094 -0.353 0.000 1.051 132 V CA 2.161 64.225 62.300 -0.393 0.000 1.036 132 V CB -1.061 30.453 31.823 -0.514 0.000 0.654 132 V HN 0.509 nan 8.190 nan 0.000 0.451 133 S N -0.362 115.132 115.700 -0.343 0.000 2.383 133 S HA -0.219 4.251 4.470 0.000 0.000 0.229 133 S C 2.078 176.342 174.600 -0.560 0.000 1.030 133 S CA 1.987 59.878 58.200 -0.515 0.000 1.002 133 S CB -0.441 62.616 63.200 -0.238 0.000 0.829 133 S HN 0.687 nan 8.310 nan 0.000 0.467 134 T N 2.023 116.377 114.554 -0.333 0.000 2.746 134 T HA -0.056 4.294 4.350 0.000 0.000 0.267 134 T C 1.936 176.491 174.700 -0.242 0.000 1.039 134 T CA 1.234 63.179 62.100 -0.257 0.000 1.142 134 T CB -0.376 68.382 68.868 -0.184 0.000 0.866 134 T HN 0.203 nan 8.240 nan 0.000 0.444 135 V N 1.551 121.323 119.914 -0.237 0.000 2.358 135 V HA -0.070 4.050 4.120 0.000 0.000 0.246 135 V C 2.406 178.469 176.094 -0.052 0.000 1.047 135 V CA 1.385 63.601 62.300 -0.140 0.000 1.035 135 V CB -0.624 31.117 31.823 -0.136 0.000 0.658 135 V HN 0.459 nan 8.190 nan 0.000 0.452 136 L N 0.684 121.755 121.223 -0.253 0.000 2.376 136 L HA -0.068 4.272 4.340 0.000 0.000 0.219 136 L C 2.243 178.931 176.870 -0.303 0.000 1.133 136 L CA 1.691 56.364 54.840 -0.278 0.000 0.816 136 L CB -0.744 41.010 42.059 -0.508 0.000 0.933 136 L HN 0.588 nan 8.230 nan 0.000 0.449 137 T N -5.660 108.656 114.554 -0.398 0.000 3.069 137 T HA 0.168 4.518 4.350 0.000 0.000 0.252 137 T C 0.676 175.320 174.700 -0.094 0.000 1.053 137 T CA -0.276 61.684 62.100 -0.234 0.000 0.964 137 T CB 0.277 68.973 68.868 -0.286 0.000 1.005 137 T HN -0.015 nan 8.240 nan 0.000 0.532 138 S N 1.454 117.137 115.700 -0.028 0.000 2.509 138 S HA 0.491 4.961 4.470 0.000 0.000 0.297 138 S C -0.450 174.203 174.600 0.087 0.000 1.118 138 S CA -0.912 57.316 58.200 0.047 0.000 1.074 138 S CB 1.448 64.703 63.200 0.092 0.000 1.038 138 S HN 0.321 nan 8.310 nan 0.000 0.498 139 K N 2.590 122.952 120.400 -0.063 0.000 2.268 139 K HA 0.248 4.568 4.320 0.000 0.000 0.276 139 K C -0.671 175.952 176.600 0.038 0.000 1.080 139 K CA -0.300 55.815 56.287 -0.287 0.000 0.910 139 K CB 0.376 32.519 32.500 -0.595 0.000 1.163 139 K HN 0.796 nan 8.250 nan 0.000 0.465 140 Y N 0.271 120.610 120.300 0.066 0.000 2.682 140 Y HA 0.352 4.902 4.550 0.000 0.000 0.251 140 Y C 0.209 176.157 175.900 0.080 0.000 1.172 140 Y CA -1.062 57.069 58.100 0.052 0.000 1.186 140 Y CB 0.069 38.540 38.460 0.019 0.000 1.216 140 Y HN 0.169 nan 8.280 nan 0.000 0.540 141 R N 0.000 120.490 120.500 -0.017 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.083 56.100 -0.029 0.000 0.921 141 R CB 0.000 30.250 30.300 -0.083 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535