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 1yh9_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 0.000 176.101 176.094 0.012 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 2 L N 3.751 124.990 121.223 0.026 0.000 2.418 2 L HA 0.380 4.724 4.340 0.007 0.000 0.274 2 L C 0.913 177.797 176.870 0.022 0.000 1.135 2 L CA 0.413 55.277 54.840 0.040 0.000 0.870 2 L CB 1.180 43.283 42.059 0.074 0.000 1.154 2 L HN 0.890 nan 8.230 nan 0.000 0.462 3 S N 3.438 119.146 115.700 0.015 0.000 2.632 3 S HA 0.357 4.831 4.470 0.007 0.000 0.267 3 S C -1.786 172.816 174.600 0.003 0.000 1.276 3 S CA -1.254 56.949 58.200 0.006 0.000 0.998 3 S CB 1.344 64.545 63.200 0.001 0.000 0.953 3 S HN 0.357 nan 8.310 nan 0.000 0.547 4 P HA -0.148 nan 4.420 nan 0.000 0.216 4 P C 1.617 178.912 177.300 -0.008 0.000 1.157 4 P CA 2.297 65.394 63.100 -0.005 0.000 0.880 4 P CB -0.281 31.416 31.700 -0.004 0.000 0.791 5 A N -0.361 122.454 122.820 -0.007 0.000 1.902 5 A HA -0.235 4.089 4.320 0.007 0.000 0.217 5 A C 2.025 179.601 177.584 -0.013 0.000 1.181 5 A CA 2.107 54.138 52.037 -0.010 0.000 0.623 5 A CB -1.410 17.585 19.000 -0.009 0.000 0.818 5 A HN 0.115 nan 8.150 nan 0.000 0.443 6 D N -0.054 120.341 120.400 -0.008 0.000 2.104 6 D HA -0.149 4.495 4.640 0.007 0.000 0.194 6 D C 1.922 178.203 176.300 -0.030 0.000 0.994 6 D CA 1.552 55.548 54.000 -0.007 0.000 0.830 6 D CB -0.317 40.493 40.800 0.016 0.000 0.959 6 D HN 0.504 nan 8.370 nan 0.000 0.452 7 K N 0.073 120.456 120.400 -0.028 0.000 2.032 7 K HA -0.099 4.225 4.320 0.007 0.000 0.209 7 K C 2.254 178.815 176.600 -0.064 0.000 1.048 7 K CA 1.376 57.630 56.287 -0.055 0.000 0.927 7 K CB -0.267 32.215 32.500 -0.030 0.000 0.712 7 K HN 0.041 nan 8.250 nan 0.000 0.441 8 T N 1.339 115.871 114.554 -0.037 0.000 2.746 8 T HA -0.103 4.251 4.350 0.007 0.000 0.267 8 T C 1.579 176.263 174.700 -0.026 0.000 1.039 8 T CA 1.349 63.433 62.100 -0.027 0.000 1.142 8 T CB -0.267 68.592 68.868 -0.016 0.000 0.866 8 T HN 0.192 nan 8.240 nan 0.000 0.444 9 N N 0.784 119.467 118.700 -0.027 0.000 2.104 9 N HA -0.065 4.679 4.740 0.007 0.000 0.190 9 N C 1.890 177.386 175.510 -0.022 0.000 1.024 9 N CA 0.758 53.798 53.050 -0.018 0.000 0.853 9 N CB -0.650 37.827 38.487 -0.017 0.000 1.008 9 N HN 0.218 nan 8.380 nan 0.000 0.424 10 V N 1.291 121.156 119.914 -0.082 0.000 2.323 10 V HA -0.134 3.990 4.120 0.007 0.000 0.244 10 V C 2.109 178.156 176.094 -0.079 0.000 1.041 10 V CA 1.324 63.529 62.300 -0.157 0.000 1.025 10 V CB -0.328 31.206 31.823 -0.483 0.000 0.656 10 V HN 0.265 nan 8.190 nan 0.000 0.451 11 K N 0.374 120.725 120.400 -0.082 0.000 2.103 11 K HA -0.185 4.139 4.320 0.007 0.000 0.207 11 K C 2.266 178.897 176.600 0.052 0.000 1.048 11 K CA 1.548 57.829 56.287 -0.009 0.000 0.930 11 K CB -0.420 32.064 32.500 -0.025 0.000 0.716 11 K HN 0.488 nan 8.250 nan 0.000 0.444 12 A N 1.614 124.454 122.820 0.033 0.000 1.835 12 A HA -0.136 4.188 4.320 0.007 0.000 0.215 12 A C 2.430 180.062 177.584 0.081 0.000 1.199 12 A CA 1.940 54.005 52.037 0.046 0.000 0.615 12 A CB -1.011 18.006 19.000 0.030 0.000 0.838 12 A HN 0.325 nan 8.150 nan 0.000 0.444 13 A N -1.770 121.113 122.820 0.104 0.000 1.892 13 A HA -0.244 4.081 4.320 0.007 0.000 0.218 13 A C 2.174 179.874 177.584 0.192 0.000 1.188 13 A CA 1.537 53.666 52.037 0.154 0.000 0.631 13 A CB -1.007 18.111 19.000 0.197 0.000 0.822 13 A HN 0.837 nan 8.150 nan 0.000 0.447 14 W N 0.555 121.860 121.300 0.007 0.000 2.425 14 W HA -0.091 4.574 4.660 0.008 0.000 0.277 14 W C 2.108 178.635 176.519 0.014 0.000 1.231 14 W CA 1.050 58.404 57.345 0.015 0.000 1.248 14 W CB -0.242 29.201 29.460 -0.028 0.000 1.117 14 W HN 0.431 nan 8.180 nan 0.000 0.568 15 G N 0.961 109.823 108.800 0.103 0.000 2.440 15 G HA2 -0.285 3.679 3.960 0.007 0.000 0.218 15 G HA3 -0.285 3.679 3.960 0.007 0.000 0.218 15 G C 1.611 176.478 174.900 -0.056 0.000 1.154 15 G CA 0.761 45.871 45.100 0.016 0.000 0.767 15 G HN 0.078 nan 8.290 nan 0.000 0.552 16 K N 0.301 120.681 120.400 -0.033 0.000 2.097 16 K HA 0.015 4.339 4.320 0.007 0.000 0.205 16 K C 2.621 179.177 176.600 -0.073 0.000 1.050 16 K CA 0.689 56.962 56.287 -0.024 0.000 0.938 16 K CB -0.712 31.805 32.500 0.028 0.000 0.718 16 K HN 0.270 nan 8.250 nan 0.000 0.442 17 V N 1.093 120.895 119.914 -0.187 0.000 2.324 17 V HA -0.267 3.857 4.120 0.007 0.000 0.250 17 V C 1.993 177.861 176.094 -0.377 0.000 1.060 17 V CA 1.862 63.952 62.300 -0.351 0.000 1.042 17 V CB -1.423 29.928 31.823 -0.786 0.000 0.650 17 V HN 0.589 nan 8.190 nan 0.000 0.450 18 G N 0.372 108.967 108.800 -0.343 0.000 2.685 18 G HA2 -0.417 3.547 3.960 0.007 0.000 0.357 18 G HA3 -0.417 3.547 3.960 0.007 0.000 0.357 18 G C 1.214 175.920 174.900 -0.322 0.000 1.272 18 G CA 1.291 46.233 45.100 -0.264 0.000 0.972 18 G HN 1.177 nan 8.290 nan 0.000 0.550 19 A N -1.223 121.385 122.820 -0.353 0.000 2.216 19 A HA 0.126 4.451 4.320 0.007 0.000 0.214 19 A C 1.751 179.031 177.584 -0.506 0.000 1.160 19 A CA 1.813 53.617 52.037 -0.388 0.000 0.725 19 A CB -0.443 18.330 19.000 -0.378 0.000 0.784 19 A HN 0.686 nan 8.150 nan 0.000 0.472 20 H N -0.739 118.058 119.070 -0.455 0.000 2.539 20 H HA 0.274 4.835 4.556 0.007 0.000 0.267 20 H C 2.188 177.002 175.328 -0.857 0.000 0.982 20 H CA 0.548 56.175 56.048 -0.703 0.000 1.146 20 H CB -0.194 28.964 29.762 -1.006 0.000 1.382 20 H HN 0.557 nan 8.280 nan 0.000 0.577 21 A N 0.816 123.334 122.820 -0.503 0.000 1.883 21 A HA -0.147 4.177 4.320 0.007 0.000 0.217 21 A C 2.784 180.283 177.584 -0.141 0.000 1.186 21 A CA 1.734 53.560 52.037 -0.351 0.000 0.624 21 A CB -1.075 17.810 19.000 -0.191 0.000 0.822 21 A HN 0.457 nan 8.150 nan 0.000 0.444 22 G N -0.729 108.008 108.800 -0.106 0.000 2.422 22 G HA2 -0.176 3.788 3.960 0.007 0.000 0.218 22 G HA3 -0.176 3.788 3.960 0.007 0.000 0.218 22 G C 1.424 176.319 174.900 -0.008 0.000 1.146 22 G CA 0.996 46.081 45.100 -0.026 0.000 0.769 22 G HN 0.680 nan 8.290 nan 0.000 0.547 23 E N -0.409 119.755 120.200 -0.058 0.000 2.047 23 E HA -0.112 4.242 4.350 0.007 0.000 0.191 23 E C 2.269 178.949 176.600 0.132 0.000 0.987 23 E CA 0.908 57.317 56.400 0.014 0.000 0.799 23 E CB -0.200 29.491 29.700 -0.016 0.000 0.752 23 E HN 0.456 nan 8.360 nan 0.000 0.449 24 Y N 0.550 120.781 120.300 -0.115 0.000 2.200 24 Y HA -0.056 4.498 4.550 0.007 0.000 0.290 24 Y C 2.560 178.456 175.900 -0.006 0.000 1.137 24 Y CA 0.987 59.020 58.100 -0.113 0.000 1.163 24 Y CB -1.339 37.023 38.460 -0.163 0.000 0.988 24 Y HN 0.079 nan 8.280 nan 0.000 0.518 25 G N -0.130 108.780 108.800 0.183 0.000 2.446 25 G HA2 -0.242 3.722 3.960 0.007 0.000 0.217 25 G HA3 -0.242 3.722 3.960 0.007 0.000 0.217 25 G C 1.994 176.951 174.900 0.096 0.000 1.168 25 G CA 1.475 46.658 45.100 0.138 0.000 0.771 25 G HN 0.460 nan 8.290 nan 0.000 0.551 26 A N 0.555 123.434 122.820 0.098 0.000 1.902 26 A HA -0.060 4.264 4.320 0.007 0.000 0.217 26 A C 2.172 179.813 177.584 0.095 0.000 1.181 26 A CA 2.072 54.170 52.037 0.101 0.000 0.623 26 A CB -0.506 18.552 19.000 0.096 0.000 0.818 26 A HN 0.488 nan 8.150 nan 0.000 0.443 27 E N -0.252 120.010 120.200 0.104 0.000 2.077 27 E HA -0.132 4.222 4.350 0.007 0.000 0.193 27 E C 2.154 178.777 176.600 0.037 0.000 0.989 27 E CA 0.985 57.440 56.400 0.091 0.000 0.800 27 E CB -0.235 29.532 29.700 0.111 0.000 0.746 27 E HN 0.552 nan 8.360 nan 0.000 0.452 28 A N 1.042 123.879 122.820 0.029 0.000 1.902 28 A HA -0.150 4.174 4.320 0.007 0.000 0.217 28 A C 2.196 179.726 177.584 -0.090 0.000 1.181 28 A CA 1.020 53.049 52.037 -0.014 0.000 0.623 28 A CB -0.659 18.355 19.000 0.022 0.000 0.818 28 A HN 0.291 nan 8.150 nan 0.000 0.443 29 L N -0.805 120.350 121.223 -0.113 0.000 2.012 29 L HA -0.256 4.088 4.340 0.007 0.000 0.210 29 L C 2.717 179.346 176.870 -0.402 0.000 1.073 29 L CA 2.091 56.728 54.840 -0.338 0.000 0.748 29 L CB -0.505 41.465 42.059 -0.148 0.000 0.891 29 L HN 0.642 nan 8.230 nan 0.000 0.431 30 E N 0.231 120.400 120.200 -0.052 0.000 2.051 30 E HA -0.245 4.109 4.350 0.007 0.000 0.192 30 E C 2.346 178.959 176.600 0.020 0.000 0.991 30 E CA 1.159 57.613 56.400 0.090 0.000 0.799 30 E CB 0.064 29.850 29.700 0.143 0.000 0.748 30 E HN 0.314 nan 8.360 nan 0.000 0.449 31 R N -0.016 120.465 120.500 -0.031 0.000 2.091 31 R HA -0.148 4.196 4.340 0.007 0.000 0.238 31 R C 2.580 178.850 176.300 -0.050 0.000 1.136 31 R CA 1.864 57.937 56.100 -0.045 0.000 0.959 31 R CB -0.360 29.906 30.300 -0.056 0.000 0.856 31 R HN 0.355 nan 8.270 nan 0.000 0.437 32 M N -0.057 119.492 119.600 -0.086 0.000 2.080 32 M HA -0.191 4.293 4.480 0.007 0.000 0.260 32 M C 1.400 177.717 176.300 0.028 0.000 1.068 32 M CA 1.813 57.101 55.300 -0.020 0.000 1.109 32 M CB -0.052 32.429 32.600 -0.198 0.000 1.342 32 M HN 0.041 nan 8.290 nan 0.000 0.405 33 F N 0.338 120.320 119.950 0.052 0.000 2.216 33 F HA -0.145 4.386 4.527 0.006 0.000 0.300 33 F C 2.104 177.915 175.800 0.018 0.000 1.085 33 F CA 1.096 59.115 58.000 0.033 0.000 1.326 33 F CB -0.837 38.155 39.000 -0.013 0.000 1.027 33 F HN 0.173 nan 8.300 nan 0.000 0.497 34 L N -1.716 119.593 121.223 0.144 0.000 2.168 34 L HA -0.087 4.257 4.340 0.007 0.000 0.203 34 L C 2.394 179.226 176.870 -0.063 0.000 1.078 34 L CA 0.787 55.652 54.840 0.041 0.000 0.780 34 L CB -0.545 41.516 42.059 0.004 0.000 0.939 34 L HN -0.014 nan 8.230 nan 0.000 0.451 35 S N -0.443 115.145 115.700 -0.186 0.000 2.387 35 S HA -0.009 4.465 4.470 0.007 0.000 0.226 35 S C 0.246 174.449 174.600 -0.662 0.000 1.026 35 S CA 0.990 58.878 58.200 -0.520 0.000 0.972 35 S CB 0.019 62.735 63.200 -0.808 0.000 0.814 35 S HN 0.190 nan 8.310 nan 0.000 0.477 36 F N 0.460 120.456 119.950 0.076 0.000 2.660 36 F HA 0.399 4.930 4.527 0.007 0.000 0.352 36 F C -2.363 173.508 175.800 0.119 0.000 1.257 36 F CA -2.499 55.551 58.000 0.082 0.000 1.200 36 F CB 1.016 40.059 39.000 0.072 0.000 1.473 36 F HN -0.053 nan 8.300 nan 0.000 0.561 37 P HA -0.164 nan 4.420 nan 0.000 0.221 37 P C 1.789 179.208 177.300 0.197 0.000 1.145 37 P CA 1.600 64.812 63.100 0.187 0.000 0.795 37 P CB -0.124 31.642 31.700 0.110 0.000 0.775 38 T N -3.649 111.025 114.554 0.200 0.000 2.929 38 T HA -0.166 4.188 4.350 0.007 0.000 0.271 38 T C 1.642 176.483 174.700 0.234 0.000 1.085 38 T CA 1.885 64.086 62.100 0.168 0.000 1.125 38 T CB -1.784 67.171 68.868 0.145 0.000 0.874 38 T HN 0.250 nan 8.240 nan 0.000 0.494 39 T N -0.191 114.563 114.554 0.333 0.000 3.007 39 T HA 0.076 4.430 4.350 0.007 0.000 0.270 39 T C 1.766 176.825 174.700 0.597 0.000 1.107 39 T CA 0.542 62.926 62.100 0.473 0.000 1.118 39 T CB -0.424 68.682 68.868 0.397 0.000 0.889 39 T HN 0.442 nan 8.240 nan 0.000 0.506 40 K N 1.351 121.993 120.400 0.403 0.000 2.283 40 K HA -0.055 4.269 4.320 0.007 0.000 0.202 40 K C 2.534 179.224 176.600 0.150 0.000 1.048 40 K CA 1.544 57.951 56.287 0.199 0.000 0.948 40 K CB -0.408 32.106 32.500 0.023 0.000 0.742 40 K HN 0.678 nan 8.250 nan 0.000 0.458 41 T N -1.962 112.636 114.554 0.073 0.000 3.051 41 T HA -0.123 4.231 4.350 0.007 0.000 0.269 41 T C 1.360 175.914 174.700 -0.243 0.000 1.127 41 T CA 0.784 62.811 62.100 -0.122 0.000 1.107 41 T CB -0.256 68.471 68.868 -0.234 0.000 0.898 41 T HN 0.174 nan 8.240 nan 0.000 0.517 42 Y N -0.006 120.318 120.300 0.040 0.000 2.466 42 Y HA 0.435 4.989 4.550 0.007 0.000 0.272 42 Y C 0.313 175.880 175.900 -0.555 0.000 1.169 42 Y CA -0.985 56.981 58.100 -0.224 0.000 1.285 42 Y CB 0.175 38.455 38.460 -0.300 0.000 1.078 42 Y HN 0.245 nan 8.280 nan 0.000 0.523 43 F N 0.061 119.960 119.950 -0.086 0.000 2.688 43 F HA 0.348 4.879 4.527 0.007 0.000 0.376 43 F C -1.825 173.811 175.800 -0.274 0.000 1.428 43 F CA -2.331 55.425 58.000 -0.406 0.000 1.156 43 F CB 0.520 39.083 39.000 -0.730 0.000 1.141 43 F HN -0.131 nan 8.300 nan 0.000 0.521 44 P HA -0.189 nan 4.420 nan 0.000 0.223 44 P C 1.227 178.607 177.300 0.133 0.000 1.151 44 P CA 1.603 64.747 63.100 0.074 0.000 0.787 44 P CB -0.140 31.602 31.700 0.070 0.000 0.788 45 H N -2.822 116.315 119.070 0.110 0.000 2.547 45 H HA 0.164 4.723 4.556 0.007 0.000 0.266 45 H C -0.006 175.523 175.328 0.335 0.000 0.988 45 H CA -0.365 55.790 56.048 0.178 0.000 1.147 45 H CB -0.684 29.177 29.762 0.165 0.000 1.365 45 H HN 0.003 nan 8.280 nan 0.000 0.589 46 F N 2.334 122.106 119.950 -0.296 0.000 2.399 46 F HA 0.201 4.732 4.527 0.005 0.000 0.334 46 F C 0.589 176.305 175.800 -0.139 0.000 1.097 46 F CA -1.732 56.134 58.000 -0.224 0.000 1.076 46 F CB 1.237 40.084 39.000 -0.256 0.000 1.162 46 F HN 0.004 nan 8.300 nan 0.000 0.495 47 D N 3.497 123.898 120.400 0.002 0.000 2.339 47 D HA 0.115 4.759 4.640 0.007 0.000 0.256 47 D C 0.282 176.571 176.300 -0.018 0.000 1.214 47 D CA 0.240 54.228 54.000 -0.020 0.000 0.877 47 D CB 0.614 41.386 40.800 -0.046 0.000 1.111 47 D HN 0.527 nan 8.370 nan 0.000 0.478 48 L N 2.793 123.989 121.223 -0.046 0.000 2.700 48 L HA 0.089 4.433 4.340 0.007 0.000 0.234 48 L C 0.894 177.754 176.870 -0.015 0.000 1.156 48 L CA -0.324 54.462 54.840 -0.090 0.000 0.946 48 L CB -0.165 41.738 42.059 -0.260 0.000 1.216 48 L HN 0.278 nan 8.230 nan 0.000 0.493 49 S N -1.766 113.938 115.700 0.006 0.000 2.584 49 S HA 0.039 4.513 4.470 0.007 0.000 0.270 49 S C 0.104 174.753 174.600 0.083 0.000 1.346 49 S CA -0.544 57.682 58.200 0.043 0.000 1.018 49 S CB 0.546 63.763 63.200 0.028 0.000 0.899 49 S HN 0.291 nan 8.310 nan 0.000 0.542 50 H N 0.982 120.066 119.070 0.024 0.000 3.094 50 H HA 0.304 4.864 4.556 0.007 0.000 0.320 50 H C 1.617 176.963 175.328 0.030 0.000 1.000 50 H CA 1.262 57.330 56.048 0.034 0.000 1.413 50 H CB -0.560 29.218 29.762 0.025 0.000 1.405 50 H HN 1.189 nan 8.280 nan 0.000 0.586 51 G N 3.754 112.296 108.800 -0.431 0.000 2.187 51 G HA2 -0.312 3.652 3.960 0.007 0.000 0.261 51 G HA3 -0.312 3.652 3.960 0.007 0.000 0.261 51 G C 0.403 175.196 174.900 -0.178 0.000 1.000 51 G CA 0.737 45.589 45.100 -0.412 0.000 0.718 51 G HN 1.072 nan 8.290 nan 0.000 0.519 52 S N -0.938 114.706 115.700 -0.093 0.000 2.593 52 S HA 0.684 5.158 4.470 0.007 0.000 0.269 52 S C 1.713 176.279 174.600 -0.057 0.000 1.334 52 S CA 0.469 58.629 58.200 -0.066 0.000 1.015 52 S CB 1.807 64.978 63.200 -0.049 0.000 0.912 52 S HN 1.613 nan 8.310 nan 0.000 0.541 53 A N 0.897 123.677 122.820 -0.067 0.000 2.015 53 A HA -0.060 4.264 4.320 0.007 0.000 0.219 53 A C 2.270 179.800 177.584 -0.090 0.000 1.163 53 A CA 1.154 53.154 52.037 -0.063 0.000 0.646 53 A CB -0.804 18.160 19.000 -0.060 0.000 0.806 53 A HN 0.910 nan 8.150 nan 0.000 0.448 54 Q N -0.538 119.156 119.800 -0.176 0.000 2.079 54 Q HA -0.089 4.255 4.340 0.007 0.000 0.200 54 Q C 2.083 178.004 176.000 -0.132 0.000 0.974 54 Q CA 1.559 57.133 55.803 -0.380 0.000 0.840 54 Q CB -0.298 27.933 28.738 -0.846 0.000 0.898 54 Q HN 0.493 nan 8.270 nan 0.000 0.430 55 V N 1.434 121.371 119.914 0.038 0.000 2.358 55 V HA -0.242 3.882 4.120 0.007 0.000 0.246 55 V C 2.074 178.278 176.094 0.183 0.000 1.047 55 V CA 1.653 64.090 62.300 0.229 0.000 1.035 55 V CB -0.441 31.514 31.823 0.221 0.000 0.658 55 V HN 0.284 nan 8.190 nan 0.000 0.452 56 K N 0.366 120.819 120.400 0.088 0.000 2.009 56 K HA -0.143 4.181 4.320 0.007 0.000 0.210 56 K C 2.273 178.925 176.600 0.087 0.000 1.049 56 K CA 1.668 57.996 56.287 0.069 0.000 0.929 56 K CB -0.728 31.785 32.500 0.022 0.000 0.714 56 K HN 0.547 nan 8.250 nan 0.000 0.440 57 G N 0.167 109.016 108.800 0.081 0.000 2.408 57 G HA2 -0.285 3.679 3.960 0.007 0.000 0.217 57 G HA3 -0.285 3.679 3.960 0.007 0.000 0.217 57 G C 1.315 176.320 174.900 0.174 0.000 1.150 57 G CA 1.104 46.260 45.100 0.094 0.000 0.776 57 G HN 0.352 nan 8.290 nan 0.000 0.542 58 H N 0.645 119.810 119.070 0.159 0.000 2.395 58 H HA 0.077 4.636 4.556 0.006 0.000 0.299 58 H C 2.647 178.092 175.328 0.196 0.000 1.070 58 H CA 1.553 57.753 56.048 0.254 0.000 1.356 58 H CB -0.473 29.567 29.762 0.464 0.000 1.401 58 H HN 0.209 nan 8.280 nan 0.000 0.524 59 G N 0.667 109.545 108.800 0.130 0.000 2.446 59 G HA2 -0.360 3.604 3.960 0.007 0.000 0.217 59 G HA3 -0.360 3.604 3.960 0.007 0.000 0.217 59 G C 1.715 176.633 174.900 0.030 0.000 1.168 59 G CA 0.915 46.050 45.100 0.057 0.000 0.771 59 G HN 0.453 nan 8.290 nan 0.000 0.551 60 K N 0.571 120.998 120.400 0.046 0.000 2.103 60 K HA -0.121 4.203 4.320 0.007 0.000 0.207 60 K C 2.481 179.105 176.600 0.040 0.000 1.048 60 K CA 1.488 57.800 56.287 0.042 0.000 0.930 60 K CB -0.175 32.349 32.500 0.040 0.000 0.716 60 K HN 0.257 nan 8.250 nan 0.000 0.444 61 K N 0.097 120.507 120.400 0.016 0.000 2.057 61 K HA -0.092 4.232 4.320 0.007 0.000 0.206 61 K C 2.046 178.643 176.600 -0.005 0.000 1.050 61 K CA 1.330 57.626 56.287 0.015 0.000 0.935 61 K CB -0.013 32.507 32.500 0.033 0.000 0.715 61 K HN -0.024 nan 8.250 nan 0.000 0.439 62 V N 1.416 121.279 119.914 -0.085 0.000 2.261 62 V HA -0.270 3.854 4.120 0.007 0.000 0.246 62 V C 2.357 178.498 176.094 0.079 0.000 1.047 62 V CA 2.117 64.401 62.300 -0.027 0.000 1.015 62 V CB -0.710 31.076 31.823 -0.063 0.000 0.642 62 V HN 0.372 nan 8.190 nan 0.000 0.446 63 A N 0.019 122.917 122.820 0.131 0.000 1.908 63 A HA -0.273 4.051 4.320 0.007 0.000 0.218 63 A C 1.952 179.696 177.584 0.267 0.000 1.181 63 A CA 2.153 54.356 52.037 0.277 0.000 0.627 63 A CB -0.698 18.458 19.000 0.259 0.000 0.818 63 A HN 0.568 nan 8.150 nan 0.000 0.445 64 D N 0.141 120.640 120.400 0.164 0.000 2.117 64 D HA -0.057 4.587 4.640 0.007 0.000 0.197 64 D C 2.181 178.554 176.300 0.122 0.000 0.987 64 D CA 1.531 55.618 54.000 0.145 0.000 0.829 64 D CB -0.499 40.360 40.800 0.098 0.000 0.961 64 D HN 0.445 nan 8.370 nan 0.000 0.460 65 A N 0.558 123.433 122.820 0.092 0.000 1.933 65 A HA -0.102 4.222 4.320 0.007 0.000 0.218 65 A C 2.351 179.956 177.584 0.035 0.000 1.175 65 A CA 0.806 52.880 52.037 0.063 0.000 0.628 65 A CB -0.675 18.361 19.000 0.060 0.000 0.814 65 A HN 0.204 nan 8.150 nan 0.000 0.444 66 L N -0.848 120.391 121.223 0.026 0.000 2.093 66 L HA -0.136 4.208 4.340 0.007 0.000 0.208 66 L C 2.733 179.483 176.870 -0.200 0.000 1.085 66 L CA 1.690 56.460 54.840 -0.117 0.000 0.755 66 L CB -0.835 41.095 42.059 -0.215 0.000 0.904 66 L HN 0.343 nan 8.230 nan 0.000 0.435 67 T N -0.792 113.789 114.554 0.044 0.000 2.788 67 T HA -0.185 4.169 4.350 0.007 0.000 0.268 67 T C 1.673 176.425 174.700 0.087 0.000 1.044 67 T CA 1.628 63.819 62.100 0.152 0.000 1.139 67 T CB -0.303 68.783 68.868 0.363 0.000 0.867 67 T HN 0.255 nan 8.240 nan 0.000 0.454 68 N N 1.181 119.943 118.700 0.105 0.000 2.188 68 N HA -0.001 4.743 4.740 0.007 0.000 0.184 68 N C 1.859 177.469 175.510 0.167 0.000 1.018 68 N CA 1.240 54.382 53.050 0.155 0.000 0.858 68 N CB -0.352 38.194 38.487 0.100 0.000 0.989 68 N HN 0.376 nan 8.380 nan 0.000 0.426 69 A N -0.271 122.599 122.820 0.083 0.000 1.898 69 A HA -0.034 4.290 4.320 0.007 0.000 0.216 69 A C 2.369 180.042 177.584 0.149 0.000 1.181 69 A CA 1.371 53.479 52.037 0.117 0.000 0.620 69 A CB -0.787 18.266 19.000 0.088 0.000 0.819 69 A HN 0.150 nan 8.150 nan 0.000 0.442 70 V N -0.037 119.886 119.914 0.013 0.000 2.295 70 V HA -0.239 3.885 4.120 0.007 0.000 0.246 70 V C 3.033 179.100 176.094 -0.045 0.000 1.049 70 V CA 1.924 64.149 62.300 -0.126 0.000 1.024 70 V CB -1.223 30.422 31.823 -0.298 0.000 0.648 70 V HN 0.593 nan 8.190 nan 0.000 0.447 71 A N -1.046 121.770 122.820 -0.005 0.000 2.070 71 A HA -0.205 4.119 4.320 0.007 0.000 0.220 71 A C 1.537 178.988 177.584 -0.221 0.000 1.159 71 A CA 1.718 53.706 52.037 -0.081 0.000 0.656 71 A CB -0.597 18.371 19.000 -0.053 0.000 0.800 71 A HN 0.772 nan 8.150 nan 0.000 0.453 72 H N -2.348 116.731 119.070 0.015 0.000 2.505 72 H HA 0.306 4.869 4.556 0.012 0.000 0.260 72 H C 1.120 176.465 175.328 0.029 0.000 1.168 72 H CA 0.040 56.100 56.048 0.019 0.000 0.945 72 H CB 0.577 30.351 29.762 0.019 0.000 1.800 72 H HN 0.119 nan 8.280 nan 0.000 0.586 73 V N 0.228 120.200 119.914 0.097 0.000 2.469 73 V HA -0.237 3.888 4.120 0.007 0.000 0.251 73 V C 1.191 177.337 176.094 0.086 0.000 1.064 73 V CA 2.116 64.480 62.300 0.107 0.000 1.066 73 V CB 0.043 31.895 31.823 0.048 0.000 0.667 73 V HN 0.560 nan 8.190 nan 0.000 0.461 74 D N -0.607 119.829 120.400 0.060 0.000 2.349 74 D HA 0.031 4.675 4.640 0.007 0.000 0.224 74 D C 0.548 176.880 176.300 0.053 0.000 1.029 74 D CA 0.741 54.768 54.000 0.046 0.000 0.879 74 D CB 0.224 41.041 40.800 0.027 0.000 0.906 74 D HN 0.565 nan 8.370 nan 0.000 0.528 75 D N -0.667 119.779 120.400 0.076 0.000 3.118 75 D HA 0.138 4.782 4.640 0.007 0.000 0.352 75 D C 1.337 177.668 176.300 0.052 0.000 1.498 75 D CA -0.113 53.927 54.000 0.066 0.000 0.759 75 D CB -0.000 40.858 40.800 0.096 0.000 1.251 75 D HN -0.181 nan 8.370 nan 0.000 0.504 76 M N 0.105 119.729 119.600 0.041 0.000 2.108 76 M HA -0.037 4.447 4.480 0.007 0.000 0.261 76 M C -0.927 175.359 176.300 -0.024 0.000 1.066 76 M CA 1.941 57.249 55.300 0.013 0.000 1.107 76 M CB -0.681 31.916 32.600 -0.004 0.000 1.356 76 M HN 0.122 nan 8.290 nan 0.000 0.406 77 P HA -0.134 nan 4.420 nan 0.000 0.213 77 P C 0.454 177.735 177.300 -0.031 0.000 1.170 77 P CA 1.587 64.666 63.100 -0.034 0.000 0.898 77 P CB -0.282 31.402 31.700 -0.026 0.000 0.787 78 N N -0.536 118.149 118.700 -0.025 0.000 2.043 78 N HA -0.177 4.567 4.740 0.007 0.000 0.193 78 N C 1.834 177.304 175.510 -0.066 0.000 1.037 78 N CA 1.278 54.309 53.050 -0.033 0.000 0.851 78 N CB -0.628 37.847 38.487 -0.021 0.000 1.027 78 N HN 0.039 nan 8.380 nan 0.000 0.422 79 A N 0.870 123.631 122.820 -0.098 0.000 1.908 79 A HA -0.066 4.258 4.320 0.007 0.000 0.218 79 A C 1.825 179.347 177.584 -0.104 0.000 1.181 79 A CA 1.178 53.106 52.037 -0.181 0.000 0.627 79 A CB -0.466 18.391 19.000 -0.239 0.000 0.818 79 A HN 0.230 nan 8.150 nan 0.000 0.445 80 L N 0.494 121.679 121.223 -0.063 0.000 2.700 80 L HA 0.026 4.370 4.340 0.007 0.000 0.234 80 L C 2.420 179.276 176.870 -0.024 0.000 1.156 80 L CA 0.598 55.414 54.840 -0.040 0.000 0.946 80 L CB -0.126 41.902 42.059 -0.051 0.000 1.216 80 L HN 0.591 nan 8.230 nan 0.000 0.493 81 S N 1.117 116.801 115.700 -0.025 0.000 2.372 81 S HA -0.302 4.172 4.470 0.007 0.000 0.227 81 S C 2.165 176.769 174.600 0.007 0.000 1.044 81 S CA 1.425 59.619 58.200 -0.010 0.000 1.050 81 S CB -0.242 62.954 63.200 -0.007 0.000 0.901 81 S HN 0.401 nan 8.310 nan 0.000 0.447 82 A N 1.619 124.446 122.820 0.011 0.000 1.933 82 A HA 0.177 4.501 4.320 0.007 0.000 0.218 82 A C 2.435 180.047 177.584 0.046 0.000 1.175 82 A CA 1.385 53.438 52.037 0.026 0.000 0.628 82 A CB -0.796 18.218 19.000 0.023 0.000 0.814 82 A HN 0.577 nan 8.150 nan 0.000 0.444 83 L N -0.853 120.409 121.223 0.066 0.000 2.093 83 L HA -0.126 4.218 4.340 0.007 0.000 0.208 83 L C 2.902 179.887 176.870 0.193 0.000 1.085 83 L CA 1.514 56.444 54.840 0.151 0.000 0.755 83 L CB -0.395 41.753 42.059 0.148 0.000 0.904 83 L HN 0.523 nan 8.230 nan 0.000 0.435 84 S N -0.333 115.410 115.700 0.072 0.000 2.368 84 S HA -0.201 4.273 4.470 0.007 0.000 0.225 84 S C 1.573 176.153 174.600 -0.033 0.000 1.030 84 S CA 1.507 59.723 58.200 0.027 0.000 0.999 84 S CB -0.112 63.075 63.200 -0.022 0.000 0.844 84 S HN 0.401 nan 8.310 nan 0.000 0.459 85 D N 0.905 121.272 120.400 -0.056 0.000 2.117 85 D HA -0.065 4.579 4.640 0.007 0.000 0.198 85 D C 1.930 178.119 176.300 -0.185 0.000 0.982 85 D CA 0.795 54.697 54.000 -0.164 0.000 0.828 85 D CB -0.513 40.304 40.800 0.027 0.000 0.967 85 D HN 0.326 nan 8.370 nan 0.000 0.464 86 L N 0.778 121.974 121.223 -0.045 0.000 1.989 86 L HA -0.182 4.162 4.340 0.007 0.000 0.211 86 L C 2.025 178.818 176.870 -0.128 0.000 1.071 86 L CA 1.989 56.787 54.840 -0.070 0.000 0.749 86 L CB -0.878 41.145 42.059 -0.060 0.000 0.890 86 L HN 0.059 nan 8.230 nan 0.000 0.431 87 H N -1.026 118.028 119.070 -0.026 0.000 2.389 87 H HA 0.053 4.612 4.556 0.005 0.000 0.299 87 H C 2.096 177.336 175.328 -0.147 0.000 1.081 87 H CA 1.415 57.489 56.048 0.043 0.000 1.345 87 H CB -0.204 29.711 29.762 0.256 0.000 1.393 87 H HN 0.497 nan 8.280 nan 0.000 0.520 88 A N 0.320 122.996 122.820 -0.239 0.000 1.854 88 A HA -0.134 4.190 4.320 0.007 0.000 0.214 88 A C 1.460 178.744 177.584 -0.499 0.000 1.192 88 A CA 1.525 53.132 52.037 -0.716 0.000 0.611 88 A CB -0.180 18.427 19.000 -0.655 0.000 0.832 88 A HN 0.447 nan 8.150 nan 0.000 0.442 89 H N -1.576 117.396 119.070 -0.164 0.000 2.595 89 H HA 0.206 4.763 4.556 0.002 0.000 0.265 89 H C 1.686 176.954 175.328 -0.101 0.000 0.953 89 H CA 1.217 57.191 56.048 -0.123 0.000 1.197 89 H CB 0.290 30.008 29.762 -0.073 0.000 1.438 89 H HN 0.597 nan 8.280 nan 0.000 0.531 90 K N 0.716 121.102 120.400 -0.023 0.000 2.309 90 K HA 0.140 4.464 4.320 0.007 0.000 0.210 90 K C 1.785 178.342 176.600 -0.071 0.000 1.114 90 K CA 0.075 56.338 56.287 -0.039 0.000 0.912 90 K CB 0.329 32.803 32.500 -0.043 0.000 1.198 90 K HN -0.010 nan 8.250 nan 0.000 0.471 91 L N 1.013 122.170 121.223 -0.109 0.000 2.072 91 L HA 0.078 4.422 4.340 0.007 0.000 0.205 91 L C 0.391 177.244 176.870 -0.029 0.000 1.079 91 L CA 0.644 55.424 54.840 -0.100 0.000 0.752 91 L CB -0.261 41.684 42.059 -0.191 0.000 0.906 91 L HN 0.241 nan 8.230 nan 0.000 0.436 92 R N -0.127 120.335 120.500 -0.064 0.000 3.209 92 R HA -0.127 4.217 4.340 0.007 0.000 0.252 92 R C -0.817 175.554 176.300 0.119 0.000 0.958 92 R CA -0.209 55.851 56.100 -0.068 0.000 0.651 92 R CB -2.114 28.156 30.300 -0.050 0.000 1.142 92 R HN 0.084 nan 8.270 nan 0.000 0.441 93 V N 1.113 121.120 119.914 0.155 0.000 2.530 93 V HA 0.035 4.159 4.120 0.007 0.000 0.282 93 V C 1.125 177.377 176.094 0.262 0.000 1.048 93 V CA -0.298 61.986 62.300 -0.027 0.000 0.997 93 V CB 1.382 33.034 31.823 -0.286 0.000 0.987 93 V HN 0.235 nan 8.190 nan 0.000 0.477 94 D N 6.369 126.895 120.400 0.210 0.000 2.458 94 D HA 0.060 4.704 4.640 0.007 0.000 0.243 94 D C -1.569 174.845 176.300 0.190 0.000 1.146 94 D CA -1.255 52.900 54.000 0.258 0.000 0.877 94 D CB 1.968 42.915 40.800 0.245 0.000 1.176 94 D HN 0.250 nan 8.370 nan 0.000 0.461 95 P HA -0.165 nan 4.420 nan 0.000 0.217 95 P C 1.565 178.956 177.300 0.151 0.000 1.148 95 P CA 0.551 63.720 63.100 0.116 0.000 0.828 95 P CB 0.262 31.882 31.700 -0.133 0.000 0.783 96 V N -0.431 119.524 119.914 0.068 0.000 2.546 96 V HA -0.276 3.848 4.120 0.007 0.000 0.254 96 V C 1.673 177.760 176.094 -0.012 0.000 1.076 96 V CA 2.102 64.415 62.300 0.021 0.000 1.087 96 V CB -1.555 30.276 31.823 0.013 0.000 0.674 96 V HN 0.212 nan 8.190 nan 0.000 0.470 97 N N -0.431 118.249 118.700 -0.034 0.000 2.396 97 N HA -0.033 4.711 4.740 0.007 0.000 0.180 97 N C 1.495 176.865 175.510 -0.233 0.000 1.028 97 N CA 0.819 53.772 53.050 -0.162 0.000 0.893 97 N CB -0.255 38.084 38.487 -0.246 0.000 0.967 97 N HN 0.447 nan 8.380 nan 0.000 0.440 98 F N 1.347 121.225 119.950 -0.120 0.000 2.216 98 F HA -0.045 4.486 4.527 0.006 0.000 0.300 98 F C 2.123 177.861 175.800 -0.105 0.000 1.085 98 F CA 0.965 58.889 58.000 -0.125 0.000 1.326 98 F CB -0.062 38.838 39.000 -0.166 0.000 1.027 98 F HN -0.047 nan 8.300 nan 0.000 0.497 99 K N 0.232 120.654 120.400 0.037 0.000 2.097 99 K HA -0.108 4.216 4.320 0.007 0.000 0.205 99 K C 1.974 178.537 176.600 -0.061 0.000 1.050 99 K CA 1.102 57.379 56.287 -0.017 0.000 0.938 99 K CB -0.294 32.170 32.500 -0.061 0.000 0.718 99 K HN 0.295 nan 8.250 nan 0.000 0.442 100 L N 0.476 121.598 121.223 -0.168 0.000 2.109 100 L HA -0.158 4.186 4.340 0.007 0.000 0.207 100 L C 2.372 179.228 176.870 -0.024 0.000 1.086 100 L CA 0.410 55.081 54.840 -0.281 0.000 0.760 100 L CB -0.426 41.310 42.059 -0.538 0.000 0.910 100 L HN 0.158 nan 8.230 nan 0.000 0.437 101 L N -0.523 120.672 121.223 -0.047 0.000 2.056 101 L HA -0.130 4.214 4.340 0.007 0.000 0.207 101 L C 2.579 179.473 176.870 0.040 0.000 1.078 101 L CA 1.712 56.540 54.840 -0.020 0.000 0.749 101 L CB -0.534 41.475 42.059 -0.082 0.000 0.901 101 L HN 0.055 nan 8.230 nan 0.000 0.433 102 S N -1.174 114.560 115.700 0.057 0.000 2.359 102 S HA -0.289 4.185 4.470 0.007 0.000 0.224 102 S C 1.953 176.636 174.600 0.139 0.000 1.035 102 S CA 1.514 59.767 58.200 0.089 0.000 1.018 102 S CB -0.652 62.594 63.200 0.076 0.000 0.876 102 S HN 0.785 nan 8.310 nan 0.000 0.448 103 H N 0.582 119.691 119.070 0.064 0.000 2.319 103 H HA -0.110 4.450 4.556 0.006 0.000 0.297 103 H C 2.135 177.528 175.328 0.107 0.000 1.097 103 H CA 1.926 58.036 56.048 0.103 0.000 1.285 103 H CB -0.776 29.052 29.762 0.110 0.000 1.368 103 H HN 0.380 nan 8.280 nan 0.000 0.495 104 C N 0.173 119.491 119.300 0.030 0.000 2.425 104 C HA -0.072 4.392 4.460 0.007 0.000 0.277 104 C C 2.799 177.750 174.990 -0.064 0.000 1.280 104 C CA 0.475 59.457 59.018 -0.060 0.000 1.744 104 C CB -1.063 26.700 27.740 0.038 0.000 1.989 104 C HN 0.560 nan 8.230 nan 0.000 0.491 105 L N 0.459 121.690 121.223 0.013 0.000 2.017 105 L HA -0.103 4.241 4.340 0.007 0.000 0.208 105 L C 2.413 179.303 176.870 0.034 0.000 1.073 105 L CA 1.769 56.648 54.840 0.066 0.000 0.745 105 L CB -1.479 40.664 42.059 0.141 0.000 0.894 105 L HN 0.373 nan 8.230 nan 0.000 0.432 106 L N -1.375 119.866 121.223 0.031 0.000 2.079 106 L HA -0.231 4.113 4.340 0.007 0.000 0.210 106 L C 2.497 179.227 176.870 -0.233 0.000 1.081 106 L CA 0.784 55.638 54.840 0.023 0.000 0.752 106 L CB -0.398 41.756 42.059 0.158 0.000 0.896 106 L HN 0.089 nan 8.230 nan 0.000 0.433 107 V N -0.763 118.979 119.914 -0.286 0.000 2.358 107 V HA -0.269 3.855 4.120 0.007 0.000 0.246 107 V C 2.513 178.412 176.094 -0.324 0.000 1.047 107 V CA 2.268 64.358 62.300 -0.349 0.000 1.035 107 V CB -0.696 30.923 31.823 -0.340 0.000 0.658 107 V HN 0.478 nan 8.190 nan 0.000 0.452 108 T N 0.548 114.967 114.554 -0.225 0.000 2.746 108 T HA -0.136 4.218 4.350 0.007 0.000 0.267 108 T C 1.899 176.437 174.700 -0.271 0.000 1.039 108 T CA 1.566 63.552 62.100 -0.191 0.000 1.142 108 T CB -0.305 68.506 68.868 -0.095 0.000 0.866 108 T HN 0.288 nan 8.240 nan 0.000 0.444 109 L N 0.778 121.859 121.223 -0.236 0.000 2.017 109 L HA -0.091 4.253 4.340 0.007 0.000 0.208 109 L C 3.062 179.678 176.870 -0.423 0.000 1.073 109 L CA 1.314 56.025 54.840 -0.214 0.000 0.745 109 L CB -0.686 41.384 42.059 0.018 0.000 0.894 109 L HN 0.239 nan 8.230 nan 0.000 0.432 110 A N -0.143 122.169 122.820 -0.847 0.000 1.972 110 A HA -0.143 4.181 4.320 0.007 0.000 0.219 110 A C 2.468 179.736 177.584 -0.527 0.000 1.169 110 A CA 1.702 53.085 52.037 -1.090 0.000 0.635 110 A CB -0.615 17.534 19.000 -1.418 0.000 0.810 110 A HN 0.419 nan 8.150 nan 0.000 0.446 111 A N -1.968 120.574 122.820 -0.463 0.000 1.968 111 A HA -0.080 4.244 4.320 0.007 0.000 0.217 111 A C 2.001 179.292 177.584 -0.489 0.000 1.169 111 A CA 1.331 53.106 52.037 -0.437 0.000 0.638 111 A CB -0.581 18.137 19.000 -0.470 0.000 0.812 111 A HN 0.642 nan 8.150 nan 0.000 0.446 112 H N -1.417 117.424 119.070 -0.382 0.000 2.582 112 H HA 0.308 4.869 4.556 0.007 0.000 0.269 112 H C -0.094 175.127 175.328 -0.178 0.000 0.962 112 H CA 0.493 56.328 56.048 -0.355 0.000 1.230 112 H CB 0.376 29.670 29.762 -0.780 0.000 1.445 112 H HN 0.287 nan 8.280 nan 0.000 0.528 113 L N 2.050 123.243 121.223 -0.050 0.000 2.679 113 L HA 0.221 4.565 4.340 0.007 0.000 0.238 113 L C -1.840 175.048 176.870 0.029 0.000 1.330 113 L CA -1.469 53.387 54.840 0.027 0.000 0.935 113 L CB 1.518 43.630 42.059 0.088 0.000 1.243 113 L HN -0.114 nan 8.230 nan 0.000 0.484 114 P HA -0.245 nan 4.420 nan 0.000 0.216 114 P C 1.588 178.920 177.300 0.054 0.000 1.157 114 P CA 1.650 64.754 63.100 0.008 0.000 0.880 114 P CB 0.431 32.121 31.700 -0.016 0.000 0.791 115 A N -0.685 122.164 122.820 0.049 0.000 1.929 115 A HA -0.153 4.171 4.320 0.007 0.000 0.216 115 A C 2.003 179.631 177.584 0.073 0.000 1.176 115 A CA 1.510 53.579 52.037 0.052 0.000 0.628 115 A CB -0.975 18.048 19.000 0.038 0.000 0.816 115 A HN 0.114 nan 8.150 nan 0.000 0.444 116 E N -1.391 118.867 120.200 0.097 0.000 2.371 116 E HA 0.087 4.441 4.350 0.007 0.000 0.194 116 E C 0.179 176.870 176.600 0.152 0.000 1.012 116 E CA 0.064 56.530 56.400 0.110 0.000 0.860 116 E CB -0.141 29.628 29.700 0.115 0.000 0.811 116 E HN 0.522 nan 8.360 nan 0.000 0.502 117 F N 2.495 122.452 119.950 0.011 0.000 2.669 117 F HA 0.101 4.631 4.527 0.006 0.000 0.353 117 F C 0.406 176.220 175.800 0.024 0.000 1.192 117 F CA -0.468 57.536 58.000 0.006 0.000 1.317 117 F CB -0.600 38.373 39.000 -0.047 0.000 1.652 117 F HN -0.195 nan 8.300 nan 0.000 0.608 118 T N 0.329 114.843 114.554 -0.067 0.000 2.828 118 T HA 0.228 4.582 4.350 0.007 0.000 0.290 118 T C -1.560 173.050 174.700 -0.150 0.000 1.019 118 T CA -1.553 60.510 62.100 -0.062 0.000 1.031 118 T CB 1.241 70.091 68.868 -0.029 0.000 1.001 118 T HN 0.089 nan 8.240 nan 0.000 0.531 119 P HA -0.062 nan 4.420 nan 0.000 0.216 119 P C 1.665 178.911 177.300 -0.091 0.000 1.153 119 P CA 1.649 64.717 63.100 -0.053 0.000 0.858 119 P CB -0.328 31.361 31.700 -0.018 0.000 0.789 120 A N -0.809 121.967 122.820 -0.073 0.000 1.930 120 A HA -0.131 4.193 4.320 0.007 0.000 0.217 120 A C 2.329 179.869 177.584 -0.074 0.000 1.175 120 A CA 1.621 53.620 52.037 -0.065 0.000 0.627 120 A CB -1.626 17.349 19.000 -0.040 0.000 0.815 120 A HN 0.043 nan 8.150 nan 0.000 0.443 121 V N -0.570 119.285 119.914 -0.099 0.000 2.427 121 V HA -0.262 3.862 4.120 0.007 0.000 0.248 121 V C 2.372 178.379 176.094 -0.146 0.000 1.051 121 V CA 2.124 64.366 62.300 -0.097 0.000 1.048 121 V CB -0.988 30.784 31.823 -0.085 0.000 0.666 121 V HN 0.845 nan 8.190 nan 0.000 0.456 122 H N 0.194 118.968 119.070 -0.493 0.000 2.321 122 H HA -0.171 4.388 4.556 0.006 0.000 0.300 122 H C 2.274 177.490 175.328 -0.187 0.000 1.087 122 H CA 1.388 57.068 56.048 -0.614 0.000 1.319 122 H CB 0.148 29.436 29.762 -0.790 0.000 1.379 122 H HN 0.421 nan 8.280 nan 0.000 0.501 123 A N 0.224 122.970 122.820 -0.123 0.000 1.877 123 A HA -0.166 4.158 4.320 0.007 0.000 0.216 123 A C 2.601 180.176 177.584 -0.014 0.000 1.186 123 A CA 1.799 53.768 52.037 -0.114 0.000 0.620 123 A CB -0.736 18.200 19.000 -0.107 0.000 0.822 123 A HN 0.495 nan 8.150 nan 0.000 0.443 124 S N -0.093 115.609 115.700 0.003 0.000 2.355 124 S HA -0.077 4.397 4.470 0.007 0.000 0.222 124 S C 1.844 176.515 174.600 0.117 0.000 1.031 124 S CA 1.377 59.602 58.200 0.042 0.000 0.993 124 S CB -0.484 62.723 63.200 0.013 0.000 0.859 124 S HN 0.480 nan 8.310 nan 0.000 0.453 125 L N 1.163 122.468 121.223 0.137 0.000 2.079 125 L HA -0.192 4.152 4.340 0.007 0.000 0.210 125 L C 2.403 179.441 176.870 0.280 0.000 1.081 125 L CA 1.499 56.486 54.840 0.245 0.000 0.752 125 L CB -0.497 41.732 42.059 0.283 0.000 0.896 125 L HN 0.288 nan 8.230 nan 0.000 0.433 126 D N 0.016 120.544 120.400 0.215 0.000 2.084 126 D HA -0.191 4.453 4.640 0.007 0.000 0.196 126 D C 2.179 178.543 176.300 0.106 0.000 0.985 126 D CA 1.314 55.416 54.000 0.169 0.000 0.826 126 D CB 0.131 41.009 40.800 0.130 0.000 0.978 126 D HN 0.032 nan 8.370 nan 0.000 0.456 127 K N -0.905 119.547 120.400 0.088 0.000 2.113 127 K HA -0.171 4.153 4.320 0.007 0.000 0.208 127 K C 2.050 178.699 176.600 0.082 0.000 1.047 127 K CA 1.088 57.412 56.287 0.061 0.000 0.928 127 K CB -0.340 32.194 32.500 0.057 0.000 0.716 127 K HN 0.218 nan 8.250 nan 0.000 0.446 128 F N 1.437 121.385 119.950 -0.004 0.000 2.113 128 F HA -0.113 4.418 4.527 0.005 0.000 0.297 128 F C 1.660 177.441 175.800 -0.032 0.000 1.103 128 F CA 1.231 59.218 58.000 -0.023 0.000 1.248 128 F CB -0.230 38.756 39.000 -0.022 0.000 0.999 128 F HN -0.118 nan 8.300 nan 0.000 0.475 129 L N -0.019 121.095 121.223 -0.183 0.000 2.201 129 L HA -0.129 4.215 4.340 0.007 0.000 0.212 129 L C 2.724 179.459 176.870 -0.225 0.000 1.105 129 L CA 0.939 55.615 54.840 -0.273 0.000 0.775 129 L CB -1.085 40.961 42.059 -0.022 0.000 0.913 129 L HN 0.269 nan 8.230 nan 0.000 0.440 130 A N -0.885 121.852 122.820 -0.137 0.000 1.930 130 A HA -0.161 4.163 4.320 0.007 0.000 0.217 130 A C 2.526 180.002 177.584 -0.180 0.000 1.175 130 A CA 1.891 53.855 52.037 -0.121 0.000 0.627 130 A CB -0.471 18.490 19.000 -0.066 0.000 0.815 130 A HN 0.319 nan 8.150 nan 0.000 0.443 131 S N -0.552 115.023 115.700 -0.208 0.000 2.368 131 S HA -0.108 4.366 4.470 0.007 0.000 0.224 131 S C 1.919 176.351 174.600 -0.280 0.000 1.029 131 S CA 1.312 59.389 58.200 -0.206 0.000 0.988 131 S CB -0.363 62.747 63.200 -0.149 0.000 0.838 131 S HN 0.333 nan 8.310 nan 0.000 0.462 132 V N 1.543 121.204 119.914 -0.422 0.000 2.287 132 V HA -0.182 3.942 4.120 0.007 0.000 0.248 132 V C 2.431 178.328 176.094 -0.327 0.000 1.053 132 V CA 1.953 64.016 62.300 -0.395 0.000 1.027 132 V CB -0.920 30.597 31.823 -0.510 0.000 0.646 132 V HN 0.424 nan 8.190 nan 0.000 0.447 133 S N -0.454 115.061 115.700 -0.310 0.000 2.359 133 S HA -0.256 4.218 4.470 0.007 0.000 0.223 133 S C 2.076 176.380 174.600 -0.494 0.000 1.039 133 S CA 2.130 60.092 58.200 -0.396 0.000 1.042 133 S CB -0.565 62.497 63.200 -0.229 0.000 0.915 133 S HN 0.686 nan 8.310 nan 0.000 0.439 134 T N 2.193 116.546 114.554 -0.334 0.000 2.624 134 T HA -0.129 4.225 4.350 0.007 0.000 0.268 134 T C 1.920 176.446 174.700 -0.289 0.000 1.041 134 T CA 1.610 63.537 62.100 -0.288 0.000 1.159 134 T CB -0.613 68.139 68.868 -0.193 0.000 0.863 134 T HN 0.180 nan 8.240 nan 0.000 0.434 135 V N 1.412 121.177 119.914 -0.249 0.000 2.332 135 V HA -0.132 3.992 4.120 0.007 0.000 0.248 135 V C 2.449 178.407 176.094 -0.228 0.000 1.055 135 V CA 1.518 63.701 62.300 -0.196 0.000 1.038 135 V CB -0.634 31.094 31.823 -0.158 0.000 0.651 135 V HN 0.469 nan 8.190 nan 0.000 0.450 136 L N 0.481 121.499 121.223 -0.341 0.000 2.275 136 L HA -0.088 4.256 4.340 0.007 0.000 0.215 136 L C 2.158 178.772 176.870 -0.427 0.000 1.119 136 L CA 1.791 56.400 54.840 -0.384 0.000 0.790 136 L CB -0.672 41.051 42.059 -0.561 0.000 0.919 136 L HN 0.597 nan 8.230 nan 0.000 0.443 137 T N -5.556 108.653 114.554 -0.575 0.000 3.085 137 T HA 0.047 4.401 4.350 0.007 0.000 0.264 137 T C 1.661 176.170 174.700 -0.317 0.000 1.019 137 T CA 0.353 62.040 62.100 -0.689 0.000 0.910 137 T CB 0.194 68.475 68.868 -0.979 0.000 1.059 137 T HN 0.273 nan 8.240 nan 0.000 0.542 138 S N 1.996 117.597 115.700 -0.166 0.000 2.447 138 S HA 0.026 4.500 4.470 0.007 0.000 0.233 138 S C 1.462 176.076 174.600 0.024 0.000 1.006 138 S CA 0.210 58.364 58.200 -0.077 0.000 0.957 138 S CB -0.443 62.712 63.200 -0.076 0.000 0.773 138 S HN 0.588 nan 8.310 nan 0.000 0.507 139 K N -0.335 120.123 120.400 0.096 0.000 2.440 139 K HA 0.264 4.588 4.320 0.007 0.000 0.206 139 K C 0.158 176.888 176.600 0.216 0.000 1.025 139 K CA -0.275 56.090 56.287 0.130 0.000 1.135 139 K CB 0.018 32.560 32.500 0.071 0.000 0.856 139 K HN 0.223 nan 8.250 nan 0.000 0.502 140 Y N 2.104 122.397 120.300 -0.011 0.000 2.333 140 Y HA -0.160 4.394 4.550 0.006 0.000 0.290 140 Y C 0.924 176.861 175.900 0.061 0.000 1.144 140 Y CA 0.746 58.859 58.100 0.022 0.000 1.228 140 Y CB 0.056 38.516 38.460 0.001 0.000 0.985 140 Y HN 0.174 nan 8.280 nan 0.000 0.542 141 R N 0.000 120.611 120.500 0.185 0.000 2.786 141 R HA 0.000 4.344 4.340 0.007 0.000 0.208 141 R CA 0.000 56.168 56.100 0.114 0.000 0.921 141 R CB 0.000 30.361 30.300 0.103 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535