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 1dxu_1_A 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 0.000 176.102 176.094 0.013 0.000 1.182 1 V CA 0.000 62.301 62.300 0.001 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 2 L N 4.009 125.247 121.223 0.025 0.000 2.313 2 L HA 0.531 4.862 4.340 -0.015 0.000 0.282 2 L C 1.040 177.923 176.870 0.022 0.000 1.092 2 L CA 0.168 55.032 54.840 0.038 0.000 0.831 2 L CB 1.570 43.671 42.059 0.070 0.000 1.159 2 L HN 0.941 nan 8.230 nan 0.000 0.442 3 S N 3.305 119.015 115.700 0.016 0.000 2.624 3 S HA 0.341 4.802 4.470 -0.015 0.000 0.263 3 S C -1.860 172.743 174.600 0.005 0.000 1.287 3 S CA -1.133 57.072 58.200 0.007 0.000 0.990 3 S CB 1.056 64.258 63.200 0.003 0.000 0.950 3 S HN 0.383 nan 8.310 nan 0.000 0.561 4 P HA -0.004 nan 4.420 nan 0.000 0.216 4 P C 1.576 178.872 177.300 -0.007 0.000 1.153 4 P CA 1.856 64.955 63.100 -0.003 0.000 0.848 4 P CB -0.291 31.407 31.700 -0.003 0.000 0.787 5 A N -0.042 122.775 122.820 -0.005 0.000 1.902 5 A HA -0.228 4.083 4.320 -0.015 0.000 0.217 5 A C 2.038 179.617 177.584 -0.009 0.000 1.181 5 A CA 2.026 54.058 52.037 -0.008 0.000 0.623 5 A CB -1.453 17.543 19.000 -0.007 0.000 0.818 5 A HN 0.091 nan 8.150 nan 0.000 0.443 6 D N 0.000 120.398 120.400 -0.004 0.000 2.104 6 D HA -0.151 4.479 4.640 -0.015 0.000 0.194 6 D C 1.925 178.212 176.300 -0.022 0.000 0.994 6 D CA 1.565 55.566 54.000 0.000 0.000 0.830 6 D CB -0.290 40.523 40.800 0.022 0.000 0.959 6 D HN 0.533 nan 8.370 nan 0.000 0.452 7 K N 0.077 120.464 120.400 -0.023 0.000 2.097 7 K HA -0.077 4.234 4.320 -0.015 0.000 0.206 7 K C 2.206 178.769 176.600 -0.061 0.000 1.049 7 K CA 1.130 57.386 56.287 -0.052 0.000 0.933 7 K CB -0.240 32.240 32.500 -0.032 0.000 0.717 7 K HN 0.046 nan 8.250 nan 0.000 0.442 8 T N 1.522 116.055 114.554 -0.035 0.000 2.708 8 T HA -0.095 4.246 4.350 -0.015 0.000 0.266 8 T C 1.598 176.283 174.700 -0.025 0.000 1.037 8 T CA 1.326 63.410 62.100 -0.027 0.000 1.146 8 T CB -0.240 68.618 68.868 -0.015 0.000 0.865 8 T HN 0.198 nan 8.240 nan 0.000 0.435 9 N N 0.962 119.648 118.700 -0.024 0.000 2.069 9 N HA -0.074 4.656 4.740 -0.015 0.000 0.191 9 N C 1.998 177.498 175.510 -0.016 0.000 1.031 9 N CA 0.854 53.896 53.050 -0.012 0.000 0.852 9 N CB -0.881 37.600 38.487 -0.010 0.000 1.018 9 N HN 0.202 nan 8.380 nan 0.000 0.423 10 V N 1.734 121.605 119.914 -0.073 0.000 2.295 10 V HA -0.216 3.895 4.120 -0.015 0.000 0.246 10 V C 2.148 178.191 176.094 -0.085 0.000 1.049 10 V CA 1.573 63.778 62.300 -0.159 0.000 1.024 10 V CB -0.427 31.121 31.823 -0.457 0.000 0.648 10 V HN 0.332 nan 8.190 nan 0.000 0.447 11 K N 0.214 120.562 120.400 -0.087 0.000 2.147 11 K HA -0.124 4.187 4.320 -0.015 0.000 0.205 11 K C 2.260 178.885 176.600 0.042 0.000 1.049 11 K CA 1.416 57.692 56.287 -0.019 0.000 0.936 11 K CB -0.369 32.108 32.500 -0.039 0.000 0.722 11 K HN 0.502 nan 8.250 nan 0.000 0.446 12 A N 1.578 124.416 122.820 0.030 0.000 1.854 12 A HA -0.042 4.269 4.320 -0.015 0.000 0.214 12 A C 2.404 180.031 177.584 0.071 0.000 1.192 12 A CA 1.621 53.683 52.037 0.041 0.000 0.611 12 A CB -0.656 18.360 19.000 0.027 0.000 0.832 12 A HN 0.299 nan 8.150 nan 0.000 0.442 13 A N -1.560 121.320 122.820 0.099 0.000 1.902 13 A HA -0.179 4.132 4.320 -0.015 0.000 0.217 13 A C 2.158 179.841 177.584 0.166 0.000 1.181 13 A CA 1.324 53.447 52.037 0.144 0.000 0.623 13 A CB -0.901 18.213 19.000 0.189 0.000 0.818 13 A HN 0.812 nan 8.150 nan 0.000 0.443 14 W N 0.675 121.973 121.300 -0.003 0.000 2.388 14 W HA -0.133 4.518 4.660 -0.015 0.000 0.294 14 W C 2.180 178.701 176.519 0.003 0.000 1.212 14 W CA 1.472 58.817 57.345 -0.000 0.000 1.271 14 W CB -0.441 28.985 29.460 -0.057 0.000 1.126 14 W HN 0.413 nan 8.180 nan 0.000 0.535 15 G N 0.767 109.625 108.800 0.097 0.000 2.469 15 G HA2 -0.318 3.633 3.960 -0.015 0.000 0.219 15 G HA3 -0.318 3.633 3.960 -0.015 0.000 0.219 15 G C 1.650 176.521 174.900 -0.048 0.000 1.150 15 G CA 1.011 46.120 45.100 0.017 0.000 0.763 15 G HN 0.043 nan 8.290 nan 0.000 0.561 16 K N 0.299 120.685 120.400 -0.024 0.000 2.097 16 K HA -0.004 4.306 4.320 -0.015 0.000 0.206 16 K C 2.698 179.262 176.600 -0.060 0.000 1.049 16 K CA 0.788 57.065 56.287 -0.017 0.000 0.933 16 K CB -0.571 31.947 32.500 0.029 0.000 0.717 16 K HN 0.258 nan 8.250 nan 0.000 0.442 17 V N 0.239 120.048 119.914 -0.174 0.000 2.255 17 V HA -0.239 3.872 4.120 -0.015 0.000 0.247 17 V C 1.936 177.824 176.094 -0.343 0.000 1.051 17 V CA 1.901 64.015 62.300 -0.312 0.000 1.018 17 V CB -1.135 30.245 31.823 -0.738 0.000 0.641 17 V HN 0.677 nan 8.190 nan 0.000 0.445 18 G N 0.114 108.694 108.800 -0.367 0.000 2.665 18 G HA2 -0.396 3.555 3.960 -0.015 0.000 0.326 18 G HA3 -0.396 3.555 3.960 -0.015 0.000 0.326 18 G C 1.158 175.855 174.900 -0.339 0.000 1.231 18 G CA 0.935 45.867 45.100 -0.279 0.000 0.992 18 G HN 1.240 nan 8.290 nan 0.000 0.549 19 A N -1.023 121.574 122.820 -0.371 0.000 2.168 19 A HA 0.205 4.516 4.320 -0.015 0.000 0.215 19 A C 1.731 178.957 177.584 -0.598 0.000 1.152 19 A CA 1.833 53.611 52.037 -0.431 0.000 0.716 19 A CB -0.403 18.348 19.000 -0.414 0.000 0.794 19 A HN 0.711 nan 8.150 nan 0.000 0.465 20 H N -0.871 117.903 119.070 -0.494 0.000 2.539 20 H HA 0.287 4.834 4.556 -0.016 0.000 0.269 20 H C 2.245 177.053 175.328 -0.866 0.000 0.980 20 H CA 0.563 56.161 56.048 -0.749 0.000 1.152 20 H CB -0.110 28.866 29.762 -1.310 0.000 1.407 20 H HN 0.543 nan 8.280 nan 0.000 0.564 21 A N 1.063 123.555 122.820 -0.546 0.000 1.903 21 A HA -0.197 4.114 4.320 -0.015 0.000 0.219 21 A C 2.779 180.273 177.584 -0.150 0.000 1.191 21 A CA 1.925 53.733 52.037 -0.380 0.000 0.638 21 A CB -1.194 17.653 19.000 -0.255 0.000 0.823 21 A HN 0.464 nan 8.150 nan 0.000 0.451 22 G N -0.844 107.885 108.800 -0.118 0.000 2.418 22 G HA2 -0.266 3.685 3.960 -0.015 0.000 0.217 22 G HA3 -0.266 3.685 3.960 -0.015 0.000 0.217 22 G C 1.511 176.398 174.900 -0.021 0.000 1.158 22 G CA 1.152 46.230 45.100 -0.038 0.000 0.771 22 G HN 0.714 nan 8.290 nan 0.000 0.545 23 E N -0.741 119.421 120.200 -0.063 0.000 2.106 23 E HA -0.133 4.208 4.350 -0.015 0.000 0.192 23 E C 2.078 178.754 176.600 0.126 0.000 0.984 23 E CA 0.586 56.996 56.400 0.017 0.000 0.806 23 E CB -0.173 29.534 29.700 0.012 0.000 0.750 23 E HN 0.468 nan 8.360 nan 0.000 0.458 24 Y N 0.338 120.573 120.300 -0.108 0.000 2.242 24 Y HA 0.017 4.558 4.550 -0.015 0.000 0.291 24 Y C 2.542 178.420 175.900 -0.036 0.000 1.137 24 Y CA 1.024 59.044 58.100 -0.133 0.000 1.181 24 Y CB -1.255 37.083 38.460 -0.204 0.000 0.989 24 Y HN 0.169 nan 8.280 nan 0.000 0.527 25 G N -0.242 108.652 108.800 0.156 0.000 2.421 25 G HA2 -0.213 3.738 3.960 -0.015 0.000 0.216 25 G HA3 -0.213 3.738 3.960 -0.015 0.000 0.216 25 G C 1.983 176.918 174.900 0.059 0.000 1.171 25 G CA 1.299 46.463 45.100 0.107 0.000 0.775 25 G HN 0.448 nan 8.290 nan 0.000 0.543 26 A N 0.639 123.497 122.820 0.064 0.000 1.902 26 A HA -0.054 4.257 4.320 -0.015 0.000 0.217 26 A C 2.168 179.784 177.584 0.053 0.000 1.181 26 A CA 2.065 54.138 52.037 0.060 0.000 0.623 26 A CB -0.472 18.566 19.000 0.063 0.000 0.818 26 A HN 0.498 nan 8.150 nan 0.000 0.443 27 E N -0.173 120.070 120.200 0.072 0.000 2.072 27 E HA -0.101 4.240 4.350 -0.015 0.000 0.191 27 E C 2.136 178.738 176.600 0.004 0.000 0.985 27 E CA 0.958 57.395 56.400 0.062 0.000 0.801 27 E CB -0.257 29.494 29.700 0.086 0.000 0.750 27 E HN 0.527 nan 8.360 nan 0.000 0.452 28 A N 1.158 123.975 122.820 -0.005 0.000 1.902 28 A HA -0.165 4.146 4.320 -0.015 0.000 0.217 28 A C 2.203 179.710 177.584 -0.129 0.000 1.181 28 A CA 1.201 53.212 52.037 -0.045 0.000 0.623 28 A CB -0.674 18.322 19.000 -0.006 0.000 0.818 28 A HN 0.309 nan 8.150 nan 0.000 0.443 29 L N -0.946 120.169 121.223 -0.179 0.000 2.017 29 L HA -0.221 4.110 4.340 -0.015 0.000 0.208 29 L C 2.688 179.207 176.870 -0.585 0.000 1.073 29 L CA 1.943 56.498 54.840 -0.476 0.000 0.745 29 L CB -0.556 41.292 42.059 -0.352 0.000 0.894 29 L HN 0.621 nan 8.230 nan 0.000 0.432 30 E N 0.417 120.514 120.200 -0.172 0.000 2.118 30 E HA -0.244 4.097 4.350 -0.015 0.000 0.195 30 E C 2.331 178.920 176.600 -0.020 0.000 0.992 30 E CA 1.162 57.575 56.400 0.021 0.000 0.804 30 E CB 0.095 29.872 29.700 0.129 0.000 0.741 30 E HN 0.340 nan 8.360 nan 0.000 0.458 31 R N -0.042 120.420 120.500 -0.064 0.000 2.081 31 R HA -0.124 4.207 4.340 -0.015 0.000 0.235 31 R C 2.565 178.839 176.300 -0.044 0.000 1.131 31 R CA 1.754 57.821 56.100 -0.054 0.000 0.960 31 R CB -0.357 29.907 30.300 -0.060 0.000 0.856 31 R HN 0.347 nan 8.270 nan 0.000 0.436 32 M N 0.082 119.634 119.600 -0.080 0.000 2.086 32 M HA -0.165 4.306 4.480 -0.015 0.000 0.261 32 M C 1.389 177.745 176.300 0.093 0.000 1.067 32 M CA 1.795 57.115 55.300 0.034 0.000 1.116 32 M CB -0.040 32.481 32.600 -0.131 0.000 1.348 32 M HN 0.018 nan 8.290 nan 0.000 0.407 33 F N 0.506 120.499 119.950 0.071 0.000 2.216 33 F HA -0.162 4.355 4.527 -0.017 0.000 0.300 33 F C 2.148 177.964 175.800 0.027 0.000 1.085 33 F CA 1.158 59.189 58.000 0.051 0.000 1.326 33 F CB -1.085 37.920 39.000 0.009 0.000 1.027 33 F HN 0.178 nan 8.300 nan 0.000 0.497 34 L N -1.472 119.846 121.223 0.159 0.000 2.127 34 L HA -0.119 4.212 4.340 -0.015 0.000 0.203 34 L C 2.432 179.263 176.870 -0.065 0.000 1.080 34 L CA 0.900 55.768 54.840 0.046 0.000 0.768 34 L CB -0.405 41.663 42.059 0.014 0.000 0.924 34 L HN -0.031 nan 8.230 nan 0.000 0.444 35 S N -0.800 114.787 115.700 -0.189 0.000 2.395 35 S HA 0.034 4.495 4.470 -0.015 0.000 0.225 35 S C 0.146 174.283 174.600 -0.772 0.000 1.027 35 S CA 0.775 58.639 58.200 -0.560 0.000 0.965 35 S CB 0.043 62.719 63.200 -0.873 0.000 0.812 35 S HN 0.189 nan 8.310 nan 0.000 0.482 36 F N 1.101 121.108 119.950 0.095 0.000 2.550 36 F HA 0.385 4.920 4.527 0.014 0.000 0.348 36 F C -2.119 173.768 175.800 0.145 0.000 1.219 36 F CA -2.559 55.504 58.000 0.105 0.000 1.203 36 F CB 1.056 40.116 39.000 0.099 0.000 1.436 36 F HN -0.040 nan 8.300 nan 0.000 0.541 37 P HA -0.176 nan 4.420 nan 0.000 0.221 37 P C 1.661 179.079 177.300 0.197 0.000 1.145 37 P CA 1.608 64.820 63.100 0.187 0.000 0.795 37 P CB -0.219 31.545 31.700 0.107 0.000 0.775 38 T N -2.971 111.708 114.554 0.208 0.000 2.929 38 T HA -0.132 4.209 4.350 -0.015 0.000 0.271 38 T C 1.694 176.537 174.700 0.239 0.000 1.085 38 T CA 1.886 64.091 62.100 0.175 0.000 1.125 38 T CB -1.749 67.213 68.868 0.156 0.000 0.874 38 T HN 0.267 nan 8.240 nan 0.000 0.494 39 T N -0.243 114.519 114.554 0.347 0.000 3.007 39 T HA 0.072 4.413 4.350 -0.015 0.000 0.270 39 T C 1.786 176.833 174.700 0.579 0.000 1.107 39 T CA 0.588 62.985 62.100 0.495 0.000 1.118 39 T CB -0.454 68.688 68.868 0.456 0.000 0.889 39 T HN 0.440 nan 8.240 nan 0.000 0.506 40 K N 1.289 121.911 120.400 0.371 0.000 2.362 40 K HA -0.055 4.256 4.320 -0.015 0.000 0.200 40 K C 2.593 179.270 176.600 0.129 0.000 1.046 40 K CA 1.484 57.874 56.287 0.173 0.000 0.952 40 K CB -0.407 32.095 32.500 0.004 0.000 0.753 40 K HN 0.688 nan 8.250 nan 0.000 0.466 41 T N -1.768 112.818 114.554 0.052 0.000 2.929 41 T HA -0.170 4.171 4.350 -0.015 0.000 0.271 41 T C 1.448 175.962 174.700 -0.309 0.000 1.085 41 T CA 0.980 62.979 62.100 -0.169 0.000 1.125 41 T CB -0.295 68.400 68.868 -0.288 0.000 0.874 41 T HN 0.196 nan 8.240 nan 0.000 0.494 42 Y N -0.119 120.184 120.300 0.005 0.000 2.466 42 Y HA 0.430 4.967 4.550 -0.022 0.000 0.272 42 Y C 0.453 176.023 175.900 -0.550 0.000 1.169 42 Y CA -0.860 57.081 58.100 -0.264 0.000 1.285 42 Y CB 0.133 38.379 38.460 -0.356 0.000 1.078 42 Y HN 0.249 nan 8.280 nan 0.000 0.523 43 F N 0.276 120.220 119.950 -0.010 0.000 2.761 43 F HA 0.340 4.855 4.527 -0.020 0.000 0.367 43 F C -1.762 173.985 175.800 -0.089 0.000 1.386 43 F CA -2.068 55.810 58.000 -0.204 0.000 1.177 43 F CB 0.534 39.227 39.000 -0.510 0.000 1.092 43 F HN -0.109 nan 8.300 nan 0.000 0.517 44 P HA -0.164 nan 4.420 nan 0.000 0.229 44 P C 1.062 178.480 177.300 0.196 0.000 1.160 44 P CA 1.467 64.640 63.100 0.122 0.000 0.777 44 P CB -0.124 31.612 31.700 0.060 0.000 0.814 45 H N -2.909 116.217 119.070 0.095 0.000 2.539 45 H HA 0.236 4.782 4.556 -0.017 0.000 0.269 45 H C -0.096 175.438 175.328 0.343 0.000 0.980 45 H CA -0.680 55.470 56.048 0.170 0.000 1.152 45 H CB -0.785 29.068 29.762 0.153 0.000 1.407 45 H HN 0.003 nan 8.280 nan 0.000 0.564 46 F N 1.761 121.549 119.950 -0.270 0.000 2.470 46 F HA 0.256 4.776 4.527 -0.011 0.000 0.329 46 F C 0.174 175.903 175.800 -0.118 0.000 1.072 46 F CA -1.929 55.936 58.000 -0.225 0.000 0.989 46 F CB 1.608 40.476 39.000 -0.220 0.000 1.193 46 F HN -0.017 nan 8.300 nan 0.000 0.481 47 D N 2.540 122.946 120.400 0.010 0.000 2.339 47 D HA 0.214 4.845 4.640 -0.015 0.000 0.241 47 D C 0.175 176.478 176.300 0.006 0.000 1.183 47 D CA 0.169 54.163 54.000 -0.011 0.000 0.859 47 D CB 0.409 41.182 40.800 -0.045 0.000 1.067 47 D HN 0.479 nan 8.370 nan 0.000 0.484 48 L N 2.720 123.938 121.223 -0.009 0.000 2.685 48 L HA 0.121 4.452 4.340 -0.015 0.000 0.233 48 L C 0.820 177.705 176.870 0.025 0.000 1.173 48 L CA -0.343 54.475 54.840 -0.038 0.000 0.961 48 L CB -0.482 41.425 42.059 -0.252 0.000 1.217 48 L HN 0.333 nan 8.230 nan 0.000 0.478 49 S N -1.726 113.989 115.700 0.026 0.000 2.579 49 S HA -0.004 4.457 4.470 -0.015 0.000 0.275 49 S C 0.087 174.737 174.600 0.084 0.000 1.345 49 S CA -0.530 57.703 58.200 0.055 0.000 1.031 49 S CB 0.453 63.673 63.200 0.033 0.000 0.892 49 S HN 0.333 nan 8.310 nan 0.000 0.529 50 H N 1.301 120.393 119.070 0.037 0.000 3.107 50 H HA 0.364 4.911 4.556 -0.016 0.000 0.301 50 H C 1.539 176.887 175.328 0.035 0.000 0.981 50 H CA 1.350 57.425 56.048 0.045 0.000 1.443 50 H CB -0.490 29.293 29.762 0.035 0.000 1.479 50 H HN 1.200 nan 8.280 nan 0.000 0.564 51 G N 3.398 111.897 108.800 -0.501 0.000 2.159 51 G HA2 -0.318 3.633 3.960 -0.015 0.000 0.256 51 G HA3 -0.318 3.633 3.960 -0.015 0.000 0.256 51 G C 0.436 175.237 174.900 -0.165 0.000 0.977 51 G CA 0.471 45.330 45.100 -0.401 0.000 0.652 51 G HN 1.147 nan 8.290 nan 0.000 0.531 52 S N -0.141 115.501 115.700 -0.097 0.000 2.563 52 S HA 0.577 5.038 4.470 -0.015 0.000 0.284 52 S C 1.826 176.383 174.600 -0.072 0.000 1.331 52 S CA 0.615 58.773 58.200 -0.070 0.000 1.047 52 S CB 1.592 64.761 63.200 -0.052 0.000 0.859 52 S HN 1.783 nan 8.310 nan 0.000 0.514 53 A N 2.499 125.269 122.820 -0.083 0.000 1.972 53 A HA -0.092 4.218 4.320 -0.015 0.000 0.219 53 A C 2.331 179.851 177.584 -0.107 0.000 1.169 53 A CA 1.615 53.605 52.037 -0.078 0.000 0.635 53 A CB -0.937 18.018 19.000 -0.075 0.000 0.810 53 A HN 0.949 nan 8.150 nan 0.000 0.446 54 Q N -0.634 119.042 119.800 -0.207 0.000 2.084 54 Q HA -0.121 4.210 4.340 -0.015 0.000 0.202 54 Q C 2.123 178.017 176.000 -0.176 0.000 0.978 54 Q CA 1.799 57.340 55.803 -0.436 0.000 0.844 54 Q CB -0.262 27.924 28.738 -0.920 0.000 0.898 54 Q HN 0.503 nan 8.270 nan 0.000 0.426 55 V N 0.935 120.851 119.914 0.003 0.000 2.358 55 V HA -0.253 3.857 4.120 -0.015 0.000 0.246 55 V C 1.899 178.086 176.094 0.156 0.000 1.047 55 V CA 1.803 64.230 62.300 0.211 0.000 1.035 55 V CB -0.374 31.577 31.823 0.214 0.000 0.658 55 V HN 0.294 nan 8.190 nan 0.000 0.452 56 K N 0.539 120.977 120.400 0.064 0.000 2.057 56 K HA -0.082 4.229 4.320 -0.015 0.000 0.207 56 K C 2.270 178.909 176.600 0.064 0.000 1.049 56 K CA 1.506 57.821 56.287 0.045 0.000 0.931 56 K CB -0.685 31.817 32.500 0.003 0.000 0.714 56 K HN 0.526 nan 8.250 nan 0.000 0.440 57 G N 0.458 109.297 108.800 0.065 0.000 2.402 57 G HA2 -0.297 3.654 3.960 -0.015 0.000 0.216 57 G HA3 -0.297 3.654 3.960 -0.015 0.000 0.216 57 G C 1.334 176.337 174.900 0.170 0.000 1.162 57 G CA 1.089 46.242 45.100 0.088 0.000 0.777 57 G HN 0.317 nan 8.290 nan 0.000 0.539 58 H N 0.842 120.012 119.070 0.167 0.000 2.353 58 H HA 0.014 4.559 4.556 -0.017 0.000 0.300 58 H C 2.694 178.137 175.328 0.191 0.000 1.090 58 H CA 1.761 57.967 56.048 0.264 0.000 1.327 58 H CB -0.588 29.466 29.762 0.488 0.000 1.383 58 H HN 0.226 nan 8.280 nan 0.000 0.508 59 G N 0.253 109.097 108.800 0.073 0.000 2.440 59 G HA2 -0.314 3.636 3.960 -0.015 0.000 0.218 59 G HA3 -0.314 3.636 3.960 -0.015 0.000 0.218 59 G C 1.771 176.676 174.900 0.008 0.000 1.154 59 G CA 0.862 45.968 45.100 0.011 0.000 0.767 59 G HN 0.399 nan 8.290 nan 0.000 0.552 60 K N 0.278 120.697 120.400 0.031 0.000 2.026 60 K HA -0.038 4.273 4.320 -0.015 0.000 0.208 60 K C 2.584 179.210 176.600 0.044 0.000 1.048 60 K CA 1.254 57.563 56.287 0.037 0.000 0.929 60 K CB -0.099 32.425 32.500 0.040 0.000 0.713 60 K HN 0.207 nan 8.250 nan 0.000 0.439 61 K N 0.051 120.471 120.400 0.034 0.000 2.097 61 K HA -0.092 4.219 4.320 -0.015 0.000 0.205 61 K C 1.994 178.607 176.600 0.022 0.000 1.050 61 K CA 1.184 57.500 56.287 0.049 0.000 0.938 61 K CB -0.031 32.528 32.500 0.098 0.000 0.718 61 K HN -0.031 nan 8.250 nan 0.000 0.442 62 V N 1.635 121.507 119.914 -0.071 0.000 2.295 62 V HA -0.280 3.831 4.120 -0.015 0.000 0.246 62 V C 2.411 178.552 176.094 0.079 0.000 1.049 62 V CA 2.121 64.403 62.300 -0.031 0.000 1.024 62 V CB -0.727 31.029 31.823 -0.112 0.000 0.648 62 V HN 0.366 nan 8.190 nan 0.000 0.447 63 A N -0.107 122.789 122.820 0.127 0.000 1.908 63 A HA -0.269 4.042 4.320 -0.015 0.000 0.218 63 A C 1.973 179.722 177.584 0.276 0.000 1.181 63 A CA 2.163 54.364 52.037 0.273 0.000 0.627 63 A CB -0.684 18.439 19.000 0.206 0.000 0.818 63 A HN 0.546 nan 8.150 nan 0.000 0.445 64 D N 0.004 120.505 120.400 0.168 0.000 2.117 64 D HA -0.040 4.591 4.640 -0.015 0.000 0.197 64 D C 2.244 178.622 176.300 0.130 0.000 0.987 64 D CA 1.541 55.630 54.000 0.148 0.000 0.829 64 D CB -0.457 40.406 40.800 0.104 0.000 0.961 64 D HN 0.420 nan 8.370 nan 0.000 0.460 65 A N 0.472 123.354 122.820 0.102 0.000 1.902 65 A HA -0.154 4.156 4.320 -0.015 0.000 0.217 65 A C 2.067 179.675 177.584 0.040 0.000 1.181 65 A CA 0.984 53.065 52.037 0.072 0.000 0.623 65 A CB -0.642 18.398 19.000 0.066 0.000 0.818 65 A HN 0.151 nan 8.150 nan 0.000 0.443 66 L N -0.165 121.070 121.223 0.020 0.000 2.046 66 L HA -0.114 4.217 4.340 -0.015 0.000 0.208 66 L C 2.704 179.429 176.870 -0.242 0.000 1.077 66 L CA 2.403 57.160 54.840 -0.138 0.000 0.747 66 L CB -1.436 40.502 42.059 -0.201 0.000 0.896 66 L HN 0.394 nan 8.230 nan 0.000 0.432 67 T N -0.777 113.781 114.554 0.006 0.000 2.746 67 T HA -0.195 4.146 4.350 -0.015 0.000 0.267 67 T C 1.731 176.470 174.700 0.064 0.000 1.039 67 T CA 1.491 63.669 62.100 0.129 0.000 1.142 67 T CB -0.302 68.799 68.868 0.389 0.000 0.866 67 T HN 0.306 nan 8.240 nan 0.000 0.444 68 N N 1.687 120.450 118.700 0.105 0.000 2.069 68 N HA -0.080 4.651 4.740 -0.015 0.000 0.191 68 N C 1.909 177.537 175.510 0.197 0.000 1.031 68 N CA 1.765 54.918 53.050 0.173 0.000 0.852 68 N CB -0.548 38.023 38.487 0.140 0.000 1.018 68 N HN 0.363 nan 8.380 nan 0.000 0.423 69 A N -0.086 122.799 122.820 0.108 0.000 1.933 69 A HA -0.039 4.271 4.320 -0.015 0.000 0.218 69 A C 2.460 180.134 177.584 0.151 0.000 1.175 69 A CA 1.586 53.711 52.037 0.146 0.000 0.628 69 A CB -0.788 18.277 19.000 0.109 0.000 0.814 69 A HN 0.190 nan 8.150 nan 0.000 0.444 70 V N -0.197 119.713 119.914 -0.007 0.000 2.358 70 V HA -0.214 3.897 4.120 -0.015 0.000 0.246 70 V C 3.022 179.043 176.094 -0.122 0.000 1.047 70 V CA 1.786 63.969 62.300 -0.195 0.000 1.035 70 V CB -1.175 30.399 31.823 -0.414 0.000 0.658 70 V HN 0.598 nan 8.190 nan 0.000 0.452 71 A N -1.105 121.648 122.820 -0.112 0.000 1.972 71 A HA -0.183 4.128 4.320 -0.015 0.000 0.219 71 A C 1.607 178.890 177.584 -0.502 0.000 1.169 71 A CA 1.416 53.289 52.037 -0.273 0.000 0.635 71 A CB -0.456 18.368 19.000 -0.295 0.000 0.810 71 A HN 0.720 nan 8.150 nan 0.000 0.446 72 H N -1.397 117.681 119.070 0.014 0.000 2.528 72 H HA 0.234 4.780 4.556 -0.016 0.000 0.256 72 H C 1.092 176.438 175.328 0.030 0.000 1.204 72 H CA 0.010 56.069 56.048 0.019 0.000 0.955 72 H CB 0.252 30.025 29.762 0.019 0.000 1.817 72 H HN 0.212 nan 8.280 nan 0.000 0.579 73 V N 0.564 120.519 119.914 0.068 0.000 2.688 73 V HA -0.194 3.916 4.120 -0.015 0.000 0.256 73 V C 1.374 177.514 176.094 0.077 0.000 1.084 73 V CA 1.900 64.255 62.300 0.092 0.000 1.103 73 V CB 0.061 31.903 31.823 0.032 0.000 0.688 73 V HN 0.408 nan 8.190 nan 0.000 0.480 74 D N -0.656 119.779 120.400 0.059 0.000 2.333 74 D HA 0.007 4.638 4.640 -0.015 0.000 0.208 74 D C 0.680 177.012 176.300 0.054 0.000 0.984 74 D CA 0.814 54.843 54.000 0.047 0.000 0.873 74 D CB 0.265 41.085 40.800 0.033 0.000 0.935 74 D HN 0.516 nan 8.370 nan 0.000 0.521 75 D N -0.432 120.014 120.400 0.078 0.000 2.952 75 D HA 0.166 4.797 4.640 -0.015 0.000 0.373 75 D C 1.510 177.843 176.300 0.054 0.000 1.360 75 D CA -0.079 53.958 54.000 0.062 0.000 0.788 75 D CB 0.187 41.030 40.800 0.072 0.000 1.192 75 D HN -0.174 nan 8.370 nan 0.000 0.462 76 M N 0.017 119.646 119.600 0.049 0.000 2.082 76 M HA -0.071 4.400 4.480 -0.015 0.000 0.258 76 M C -0.764 175.527 176.300 -0.014 0.000 1.069 76 M CA 1.829 57.143 55.300 0.024 0.000 1.102 76 M CB -1.305 31.298 32.600 0.005 0.000 1.336 76 M HN 0.114 nan 8.290 nan 0.000 0.404 77 P HA -0.158 nan 4.420 nan 0.000 0.216 77 P C 0.532 177.817 177.300 -0.026 0.000 1.157 77 P CA 1.605 64.687 63.100 -0.030 0.000 0.880 77 P CB -0.250 31.435 31.700 -0.024 0.000 0.791 78 N N -0.786 117.901 118.700 -0.023 0.000 2.171 78 N HA -0.060 4.671 4.740 -0.015 0.000 0.184 78 N C 1.799 177.274 175.510 -0.059 0.000 1.021 78 N CA 1.122 54.152 53.050 -0.034 0.000 0.854 78 N CB -0.785 37.684 38.487 -0.030 0.000 0.994 78 N HN 0.019 nan 8.380 nan 0.000 0.426 79 A N 0.683 123.459 122.820 -0.074 0.000 1.933 79 A HA -0.029 4.282 4.320 -0.015 0.000 0.218 79 A C 1.730 179.279 177.584 -0.058 0.000 1.175 79 A CA 1.101 53.066 52.037 -0.120 0.000 0.628 79 A CB -0.467 18.471 19.000 -0.103 0.000 0.814 79 A HN 0.239 nan 8.150 nan 0.000 0.444 80 L N -0.893 120.311 121.223 -0.032 0.000 2.700 80 L HA 0.110 4.441 4.340 -0.015 0.000 0.234 80 L C 2.186 179.053 176.870 -0.005 0.000 1.156 80 L CA 0.223 55.054 54.840 -0.016 0.000 0.946 80 L CB 0.011 42.049 42.059 -0.036 0.000 1.216 80 L HN 0.374 nan 8.230 nan 0.000 0.493 81 S N 1.122 116.816 115.700 -0.010 0.000 2.378 81 S HA -0.323 4.138 4.470 -0.015 0.000 0.229 81 S C 2.208 176.822 174.600 0.024 0.000 1.052 81 S CA 2.077 60.278 58.200 0.002 0.000 1.084 81 S CB 0.050 63.248 63.200 -0.002 0.000 0.950 81 S HN 0.572 nan 8.310 nan 0.000 0.440 82 A N 0.473 123.310 122.820 0.029 0.000 1.933 82 A HA -0.010 4.301 4.320 -0.015 0.000 0.218 82 A C 2.082 179.710 177.584 0.074 0.000 1.175 82 A CA 1.443 53.508 52.037 0.047 0.000 0.628 82 A CB -0.650 18.375 19.000 0.042 0.000 0.814 82 A HN 0.500 nan 8.150 nan 0.000 0.444 83 L N 0.627 121.905 121.223 0.091 0.000 2.109 83 L HA -0.087 4.244 4.340 -0.015 0.000 0.207 83 L C 2.878 179.882 176.870 0.224 0.000 1.086 83 L CA 2.349 57.298 54.840 0.182 0.000 0.760 83 L CB -0.653 41.498 42.059 0.153 0.000 0.910 83 L HN 0.546 nan 8.230 nan 0.000 0.437 84 S N -1.820 113.935 115.700 0.091 0.000 2.383 84 S HA -0.161 4.300 4.470 -0.015 0.000 0.227 84 S C 1.711 176.324 174.600 0.021 0.000 1.026 84 S CA 1.075 59.307 58.200 0.054 0.000 0.981 84 S CB -0.520 62.673 63.200 -0.012 0.000 0.818 84 S HN 0.405 nan 8.310 nan 0.000 0.472 85 D N 1.549 121.956 120.400 0.012 0.000 2.097 85 D HA -0.013 4.618 4.640 -0.015 0.000 0.197 85 D C 1.922 178.179 176.300 -0.071 0.000 0.984 85 D CA 0.882 54.859 54.000 -0.039 0.000 0.826 85 D CB -0.465 40.390 40.800 0.090 0.000 0.973 85 D HN 0.331 nan 8.370 nan 0.000 0.460 86 L N 0.585 121.816 121.223 0.013 0.000 2.042 86 L HA -0.197 4.134 4.340 -0.015 0.000 0.210 86 L C 2.039 178.832 176.870 -0.129 0.000 1.076 86 L CA 1.938 56.754 54.840 -0.040 0.000 0.749 86 L CB -0.502 41.538 42.059 -0.032 0.000 0.893 86 L HN 0.045 nan 8.230 nan 0.000 0.432 87 H N -0.960 118.099 119.070 -0.019 0.000 2.363 87 H HA 0.075 4.622 4.556 -0.015 0.000 0.301 87 H C 2.153 177.340 175.328 -0.235 0.000 1.074 87 H CA 1.398 57.464 56.048 0.029 0.000 1.354 87 H CB -0.348 29.572 29.762 0.263 0.000 1.397 87 H HN 0.488 nan 8.280 nan 0.000 0.516 88 A N 0.403 123.049 122.820 -0.291 0.000 1.898 88 A HA -0.158 4.153 4.320 -0.015 0.000 0.216 88 A C 1.503 178.710 177.584 -0.627 0.000 1.181 88 A CA 1.647 53.218 52.037 -0.776 0.000 0.620 88 A CB -0.237 18.353 19.000 -0.683 0.000 0.819 88 A HN 0.449 nan 8.150 nan 0.000 0.442 89 H N -1.769 117.202 119.070 -0.166 0.000 2.582 89 H HA 0.223 4.771 4.556 -0.013 0.000 0.269 89 H C 1.693 176.951 175.328 -0.117 0.000 0.962 89 H CA 0.984 56.956 56.048 -0.127 0.000 1.230 89 H CB 0.308 30.026 29.762 -0.072 0.000 1.445 89 H HN 0.356 nan 8.280 nan 0.000 0.528 90 K N 0.432 120.809 120.400 -0.039 0.000 2.313 90 K HA 0.183 4.494 4.320 -0.015 0.000 0.215 90 K C 2.138 178.678 176.600 -0.100 0.000 1.109 90 K CA 0.016 56.268 56.287 -0.059 0.000 0.895 90 K CB 0.258 32.723 32.500 -0.058 0.000 1.234 90 K HN 0.074 nan 8.250 nan 0.000 0.463 91 L N 0.725 121.860 121.223 -0.147 0.000 2.027 91 L HA -0.032 4.299 4.340 -0.015 0.000 0.206 91 L C 0.424 177.256 176.870 -0.064 0.000 1.074 91 L CA 0.828 55.583 54.840 -0.142 0.000 0.745 91 L CB -0.379 41.527 42.059 -0.254 0.000 0.898 91 L HN 0.252 nan 8.230 nan 0.000 0.433 92 R N -0.660 119.778 120.500 -0.104 0.000 3.333 92 R HA -0.128 4.203 4.340 -0.015 0.000 0.256 92 R C -0.753 175.619 176.300 0.120 0.000 1.010 92 R CA -0.051 55.987 56.100 -0.104 0.000 0.680 92 R CB -2.162 28.090 30.300 -0.079 0.000 1.102 92 R HN 0.063 nan 8.270 nan 0.000 0.440 93 V N 1.055 121.060 119.914 0.152 0.000 2.572 93 V HA 0.003 4.114 4.120 -0.015 0.000 0.291 93 V C 1.210 177.455 176.094 0.251 0.000 1.039 93 V CA -0.196 62.045 62.300 -0.097 0.000 1.055 93 V CB 1.147 32.751 31.823 -0.366 0.000 0.969 93 V HN 0.267 nan 8.190 nan 0.000 0.482 94 D N 6.439 126.967 120.400 0.214 0.000 2.488 94 D HA 0.030 4.661 4.640 -0.015 0.000 0.238 94 D C -1.570 174.855 176.300 0.208 0.000 1.138 94 D CA -1.147 53.010 54.000 0.261 0.000 0.873 94 D CB 1.869 42.815 40.800 0.243 0.000 1.183 94 D HN 0.265 nan 8.370 nan 0.000 0.458 95 P HA -0.152 nan 4.420 nan 0.000 0.218 95 P C 1.586 178.987 177.300 0.168 0.000 1.146 95 P CA 0.447 63.616 63.100 0.114 0.000 0.813 95 P CB 0.292 31.913 31.700 -0.133 0.000 0.778 96 V N -0.146 119.820 119.914 0.087 0.000 2.380 96 V HA -0.303 3.808 4.120 -0.015 0.000 0.251 96 V C 1.743 177.841 176.094 0.006 0.000 1.063 96 V CA 2.257 64.579 62.300 0.038 0.000 1.055 96 V CB -1.478 30.364 31.823 0.032 0.000 0.657 96 V HN 0.195 nan 8.190 nan 0.000 0.455 97 N N -0.348 118.340 118.700 -0.020 0.000 2.364 97 N HA -0.125 4.606 4.740 -0.015 0.000 0.183 97 N C 1.533 176.899 175.510 -0.241 0.000 1.022 97 N CA 1.176 54.136 53.050 -0.151 0.000 0.883 97 N CB -0.317 38.035 38.487 -0.224 0.000 0.965 97 N HN 0.471 nan 8.380 nan 0.000 0.438 98 F N 1.445 121.330 119.950 -0.109 0.000 2.186 98 F HA -0.118 4.389 4.527 -0.033 0.000 0.299 98 F C 2.250 177.989 175.800 -0.102 0.000 1.090 98 F CA 0.945 58.877 58.000 -0.115 0.000 1.307 98 F CB -0.290 38.617 39.000 -0.156 0.000 1.019 98 F HN 0.100 nan 8.300 nan 0.000 0.489 99 K N 0.826 121.256 120.400 0.050 0.000 2.148 99 K HA -0.117 4.193 4.320 -0.015 0.000 0.204 99 K C 1.729 178.286 176.600 -0.072 0.000 1.050 99 K CA 1.596 57.875 56.287 -0.013 0.000 0.942 99 K CB -0.667 31.810 32.500 -0.038 0.000 0.724 99 K HN 0.297 nan 8.250 nan 0.000 0.446 100 L N 0.840 121.953 121.223 -0.183 0.000 2.044 100 L HA -0.077 4.254 4.340 -0.015 0.000 0.205 100 L C 2.662 179.485 176.870 -0.079 0.000 1.075 100 L CA 0.811 55.449 54.840 -0.336 0.000 0.747 100 L CB -0.573 41.152 42.059 -0.557 0.000 0.903 100 L HN 0.243 nan 8.230 nan 0.000 0.435 101 L N -0.487 120.697 121.223 -0.064 0.000 2.046 101 L HA -0.196 4.135 4.340 -0.015 0.000 0.208 101 L C 2.698 179.583 176.870 0.025 0.000 1.077 101 L CA 1.408 56.233 54.840 -0.025 0.000 0.747 101 L CB -0.121 41.892 42.059 -0.077 0.000 0.896 101 L HN 0.279 nan 8.230 nan 0.000 0.432 102 S N -1.267 114.458 115.700 0.042 0.000 2.370 102 S HA -0.274 4.187 4.470 -0.015 0.000 0.226 102 S C 1.826 176.496 174.600 0.116 0.000 1.033 102 S CA 1.340 59.585 58.200 0.075 0.000 1.011 102 S CB -0.569 62.672 63.200 0.069 0.000 0.852 102 S HN 0.600 nan 8.310 nan 0.000 0.457 103 H N 0.159 119.257 119.070 0.047 0.000 2.321 103 H HA -0.120 4.433 4.556 -0.005 0.000 0.300 103 H C 2.051 177.436 175.328 0.095 0.000 1.087 103 H CA 1.831 57.930 56.048 0.085 0.000 1.319 103 H CB -0.334 29.482 29.762 0.090 0.000 1.379 103 H HN 0.409 nan 8.280 nan 0.000 0.501 104 C N 0.752 120.050 119.300 -0.003 0.000 2.435 104 C HA -0.089 4.362 4.460 -0.015 0.000 0.279 104 C C 2.901 177.841 174.990 -0.084 0.000 1.321 104 C CA 0.082 59.054 59.018 -0.076 0.000 1.752 104 C CB -1.027 26.734 27.740 0.036 0.000 1.959 104 C HN 0.490 nan 8.230 nan 0.000 0.500 105 L N 0.117 121.332 121.223 -0.014 0.000 2.056 105 L HA -0.043 4.288 4.340 -0.015 0.000 0.207 105 L C 2.298 179.170 176.870 0.004 0.000 1.078 105 L CA 1.547 56.408 54.840 0.036 0.000 0.749 105 L CB -1.331 40.792 42.059 0.107 0.000 0.901 105 L HN 0.199 nan 8.230 nan 0.000 0.433 106 L N -1.331 119.887 121.223 -0.008 0.000 2.046 106 L HA -0.179 4.151 4.340 -0.015 0.000 0.208 106 L C 2.487 179.196 176.870 -0.267 0.000 1.077 106 L CA 1.369 56.192 54.840 -0.028 0.000 0.747 106 L CB -0.580 41.535 42.059 0.092 0.000 0.896 106 L HN 0.027 nan 8.230 nan 0.000 0.432 107 V N -1.192 118.539 119.914 -0.305 0.000 2.343 107 V HA -0.306 3.805 4.120 -0.015 0.000 0.247 107 V C 2.414 178.310 176.094 -0.331 0.000 1.051 107 V CA 2.161 64.250 62.300 -0.352 0.000 1.036 107 V CB -0.909 30.706 31.823 -0.347 0.000 0.654 107 V HN 0.509 nan 8.190 nan 0.000 0.451 108 T N 0.286 114.696 114.554 -0.239 0.000 2.708 108 T HA -0.153 4.188 4.350 -0.015 0.000 0.266 108 T C 1.886 176.427 174.700 -0.266 0.000 1.037 108 T CA 1.406 63.388 62.100 -0.197 0.000 1.146 108 T CB -0.320 68.477 68.868 -0.118 0.000 0.865 108 T HN 0.153 nan 8.240 nan 0.000 0.435 109 L N 1.286 122.348 121.223 -0.269 0.000 2.017 109 L HA 0.016 4.347 4.340 -0.015 0.000 0.208 109 L C 2.830 179.399 176.870 -0.502 0.000 1.073 109 L CA 1.723 56.400 54.840 -0.272 0.000 0.745 109 L CB -1.400 40.625 42.059 -0.058 0.000 0.894 109 L HN 0.257 nan 8.230 nan 0.000 0.432 110 A N -0.822 121.442 122.820 -0.927 0.000 1.908 110 A HA -0.198 4.113 4.320 -0.015 0.000 0.218 110 A C 2.398 179.653 177.584 -0.548 0.000 1.181 110 A CA 1.942 53.274 52.037 -1.175 0.000 0.627 110 A CB -0.920 17.348 19.000 -1.220 0.000 0.818 110 A HN 0.419 nan 8.150 nan 0.000 0.445 111 A N -2.234 120.309 122.820 -0.461 0.000 2.119 111 A HA -0.077 4.234 4.320 -0.015 0.000 0.217 111 A C 1.855 179.124 177.584 -0.525 0.000 1.153 111 A CA 1.330 53.104 52.037 -0.438 0.000 0.692 111 A CB -0.561 18.166 19.000 -0.455 0.000 0.799 111 A HN 0.697 nan 8.150 nan 0.000 0.458 112 H N -1.742 117.107 119.070 -0.369 0.000 2.885 112 H HA 0.321 4.867 4.556 -0.016 0.000 0.260 112 H C -0.225 174.993 175.328 -0.183 0.000 0.985 112 H CA 0.180 56.031 56.048 -0.329 0.000 1.210 112 H CB 0.503 29.881 29.762 -0.639 0.000 1.466 112 H HN 0.299 nan 8.280 nan 0.000 0.493 113 L N 3.240 124.428 121.223 -0.059 0.000 2.679 113 L HA 0.209 4.540 4.340 -0.015 0.000 0.238 113 L C -1.641 175.253 176.870 0.040 0.000 1.330 113 L CA -1.419 53.436 54.840 0.025 0.000 0.935 113 L CB 1.296 43.404 42.059 0.082 0.000 1.243 113 L HN -0.072 nan 8.230 nan 0.000 0.484 114 P HA -0.238 nan 4.420 nan 0.000 0.215 114 P C 1.456 178.793 177.300 0.062 0.000 1.157 114 P CA 1.635 64.748 63.100 0.021 0.000 0.874 114 P CB 0.480 32.175 31.700 -0.008 0.000 0.790 115 A N -0.057 122.794 122.820 0.053 0.000 1.929 115 A HA -0.145 4.166 4.320 -0.015 0.000 0.216 115 A C 1.956 179.584 177.584 0.072 0.000 1.176 115 A CA 1.562 53.630 52.037 0.053 0.000 0.628 115 A CB -0.931 18.092 19.000 0.038 0.000 0.816 115 A HN 0.146 nan 8.150 nan 0.000 0.444 116 E N -1.560 118.698 120.200 0.098 0.000 2.447 116 E HA 0.148 4.489 4.350 -0.015 0.000 0.195 116 E C 0.078 176.769 176.600 0.151 0.000 1.028 116 E CA -0.090 56.375 56.400 0.109 0.000 0.876 116 E CB -0.104 29.663 29.700 0.111 0.000 0.885 116 E HN 0.508 nan 8.360 nan 0.000 0.500 117 F N 1.871 121.830 119.950 0.015 0.000 2.669 117 F HA 0.196 4.711 4.527 -0.019 0.000 0.353 117 F C 0.253 176.074 175.800 0.036 0.000 1.192 117 F CA -0.026 57.982 58.000 0.014 0.000 1.317 117 F CB -0.155 38.827 39.000 -0.030 0.000 1.652 117 F HN -0.260 nan 8.300 nan 0.000 0.608 118 T N 3.014 117.501 114.554 -0.111 0.000 2.849 118 T HA 0.158 4.498 4.350 -0.015 0.000 0.284 118 T C -1.288 173.307 174.700 -0.174 0.000 1.004 118 T CA -1.355 60.693 62.100 -0.087 0.000 1.021 118 T CB 1.509 70.353 68.868 -0.041 0.000 1.013 118 T HN 0.142 nan 8.240 nan 0.000 0.527 119 P HA -0.068 nan 4.420 nan 0.000 0.215 119 P C 1.142 178.375 177.300 -0.112 0.000 1.153 119 P CA 1.138 64.184 63.100 -0.090 0.000 0.853 119 P CB 0.006 31.674 31.700 -0.053 0.000 0.788 120 A N -0.752 122.017 122.820 -0.084 0.000 1.902 120 A HA -0.144 4.167 4.320 -0.015 0.000 0.217 120 A C 2.344 179.885 177.584 -0.071 0.000 1.181 120 A CA 1.761 53.758 52.037 -0.067 0.000 0.623 120 A CB -1.663 17.311 19.000 -0.043 0.000 0.818 120 A HN 0.032 nan 8.150 nan 0.000 0.443 121 V N -0.466 119.390 119.914 -0.096 0.000 2.358 121 V HA -0.293 3.818 4.120 -0.015 0.000 0.246 121 V C 2.397 178.417 176.094 -0.124 0.000 1.047 121 V CA 2.262 64.509 62.300 -0.089 0.000 1.035 121 V CB -1.084 30.697 31.823 -0.069 0.000 0.658 121 V HN 0.853 nan 8.190 nan 0.000 0.452 122 H N 0.310 119.084 119.070 -0.493 0.000 2.289 122 H HA -0.240 4.306 4.556 -0.018 0.000 0.296 122 H C 2.273 177.508 175.328 -0.155 0.000 1.091 122 H CA 1.661 57.373 56.048 -0.561 0.000 1.274 122 H CB 0.034 29.355 29.762 -0.734 0.000 1.364 122 H HN 0.413 nan 8.280 nan 0.000 0.490 123 A N 0.129 122.922 122.820 -0.044 0.000 1.883 123 A HA -0.203 4.108 4.320 -0.015 0.000 0.217 123 A C 2.612 180.215 177.584 0.032 0.000 1.186 123 A CA 2.001 54.011 52.037 -0.046 0.000 0.624 123 A CB -0.870 18.082 19.000 -0.079 0.000 0.822 123 A HN 0.523 nan 8.150 nan 0.000 0.444 124 S N -0.264 115.456 115.700 0.032 0.000 2.368 124 S HA -0.070 4.391 4.470 -0.015 0.000 0.225 124 S C 1.820 176.499 174.600 0.132 0.000 1.030 124 S CA 1.426 59.662 58.200 0.060 0.000 0.999 124 S CB -0.431 62.785 63.200 0.027 0.000 0.844 124 S HN 0.492 nan 8.310 nan 0.000 0.459 125 L N 1.070 122.389 121.223 0.160 0.000 2.093 125 L HA -0.133 4.198 4.340 -0.015 0.000 0.208 125 L C 2.365 179.403 176.870 0.281 0.000 1.085 125 L CA 1.300 56.298 54.840 0.263 0.000 0.755 125 L CB -0.525 41.716 42.059 0.304 0.000 0.904 125 L HN 0.242 nan 8.230 nan 0.000 0.435 126 D N 0.231 120.773 120.400 0.237 0.000 2.104 126 D HA -0.199 4.431 4.640 -0.015 0.000 0.194 126 D C 2.166 178.542 176.300 0.127 0.000 0.994 126 D CA 1.419 55.536 54.000 0.195 0.000 0.830 126 D CB 0.169 41.082 40.800 0.189 0.000 0.959 126 D HN 0.111 nan 8.370 nan 0.000 0.452 127 K N -0.855 119.615 120.400 0.116 0.000 2.057 127 K HA -0.121 4.190 4.320 -0.015 0.000 0.207 127 K C 2.083 178.739 176.600 0.094 0.000 1.049 127 K CA 0.940 57.275 56.287 0.079 0.000 0.931 127 K CB -0.363 32.179 32.500 0.070 0.000 0.714 127 K HN 0.187 nan 8.250 nan 0.000 0.440 128 F N 2.041 121.993 119.950 0.004 0.000 2.069 128 F HA -0.195 4.325 4.527 -0.011 0.000 0.298 128 F C 1.728 177.510 175.800 -0.030 0.000 1.113 128 F CA 1.437 59.425 58.000 -0.021 0.000 1.214 128 F CB -0.327 38.658 39.000 -0.025 0.000 0.978 128 F HN -0.115 nan 8.300 nan 0.000 0.474 129 L N -0.021 121.121 121.223 -0.135 0.000 2.131 129 L HA -0.182 4.149 4.340 -0.015 0.000 0.210 129 L C 2.792 179.545 176.870 -0.194 0.000 1.092 129 L CA 1.064 55.768 54.840 -0.227 0.000 0.759 129 L CB -1.230 40.825 42.059 -0.007 0.000 0.903 129 L HN 0.287 nan 8.230 nan 0.000 0.435 130 A N -0.640 122.114 122.820 -0.109 0.000 1.902 130 A HA -0.183 4.128 4.320 -0.015 0.000 0.217 130 A C 2.525 180.012 177.584 -0.161 0.000 1.181 130 A CA 2.063 54.040 52.037 -0.100 0.000 0.623 130 A CB -0.545 18.426 19.000 -0.048 0.000 0.818 130 A HN 0.360 nan 8.150 nan 0.000 0.443 131 S N -0.478 115.112 115.700 -0.184 0.000 2.368 131 S HA -0.115 4.346 4.470 -0.015 0.000 0.224 131 S C 1.921 176.355 174.600 -0.276 0.000 1.029 131 S CA 1.352 59.435 58.200 -0.194 0.000 0.988 131 S CB -0.460 62.658 63.200 -0.137 0.000 0.838 131 S HN 0.339 nan 8.310 nan 0.000 0.462 132 V N 1.824 121.487 119.914 -0.418 0.000 2.287 132 V HA -0.190 3.921 4.120 -0.015 0.000 0.248 132 V C 2.451 178.349 176.094 -0.327 0.000 1.053 132 V CA 2.014 64.068 62.300 -0.409 0.000 1.027 132 V CB -1.007 30.487 31.823 -0.549 0.000 0.646 132 V HN 0.430 nan 8.190 nan 0.000 0.447 133 S N -0.348 115.170 115.700 -0.302 0.000 2.370 133 S HA -0.241 4.220 4.470 -0.015 0.000 0.226 133 S C 2.067 176.369 174.600 -0.497 0.000 1.033 133 S CA 2.081 60.048 58.200 -0.388 0.000 1.011 133 S CB -0.527 62.550 63.200 -0.204 0.000 0.852 133 S HN 0.697 nan 8.310 nan 0.000 0.457 134 T N 2.085 116.438 114.554 -0.336 0.000 2.708 134 T HA -0.071 4.270 4.350 -0.015 0.000 0.266 134 T C 1.945 176.473 174.700 -0.287 0.000 1.037 134 T CA 1.332 63.257 62.100 -0.292 0.000 1.146 134 T CB -0.448 68.304 68.868 -0.193 0.000 0.865 134 T HN 0.198 nan 8.240 nan 0.000 0.435 135 V N 1.497 121.259 119.914 -0.253 0.000 2.343 135 V HA -0.089 4.022 4.120 -0.015 0.000 0.247 135 V C 2.444 178.398 176.094 -0.233 0.000 1.051 135 V CA 1.405 63.586 62.300 -0.200 0.000 1.036 135 V CB -0.633 31.096 31.823 -0.157 0.000 0.654 135 V HN 0.455 nan 8.190 nan 0.000 0.451 136 L N -0.509 120.508 121.223 -0.344 0.000 2.275 136 L HA -0.106 4.225 4.340 -0.015 0.000 0.215 136 L C 2.225 178.867 176.870 -0.379 0.000 1.119 136 L CA 1.384 56.005 54.840 -0.367 0.000 0.790 136 L CB -0.513 41.247 42.059 -0.499 0.000 0.919 136 L HN 0.335 nan 8.230 nan 0.000 0.443 137 T N -1.965 112.252 114.554 -0.561 0.000 3.040 137 T HA 0.022 4.363 4.350 -0.015 0.000 0.250 137 T C 1.940 176.444 174.700 -0.326 0.000 1.058 137 T CA 0.229 61.906 62.100 -0.705 0.000 0.988 137 T CB 0.353 68.662 68.868 -0.933 0.000 0.993 137 T HN 0.159 nan 8.240 nan 0.000 0.519 138 S N 1.758 117.346 115.700 -0.187 0.000 2.400 138 S HA -0.059 4.401 4.470 -0.015 0.000 0.232 138 S C 1.642 176.241 174.600 -0.001 0.000 1.025 138 S CA 1.144 59.288 58.200 -0.093 0.000 0.993 138 S CB -0.063 63.087 63.200 -0.084 0.000 0.808 138 S HN 0.495 nan 8.310 nan 0.000 0.478 139 K N -0.348 120.086 120.400 0.055 0.000 2.397 139 K HA 0.182 4.493 4.320 -0.015 0.000 0.202 139 K C 0.560 177.231 176.600 0.118 0.000 1.022 139 K CA -0.137 56.190 56.287 0.067 0.000 1.141 139 K CB 0.116 32.617 32.500 0.001 0.000 0.857 139 K HN 0.261 nan 8.250 nan 0.000 0.514 140 Y N 1.992 122.249 120.300 -0.072 0.000 2.274 140 Y HA -0.190 4.357 4.550 -0.006 0.000 0.290 140 Y C 1.105 177.015 175.900 0.017 0.000 1.145 140 Y CA 0.953 59.030 58.100 -0.038 0.000 1.203 140 Y CB 0.032 38.470 38.460 -0.037 0.000 0.984 140 Y HN 0.148 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.599 120.500 0.165 0.000 2.786 141 R HA 0.000 4.331 4.340 -0.015 0.000 0.208 141 R CA 0.000 56.164 56.100 0.106 0.000 0.921 141 R CB 0.000 30.357 30.300 0.094 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535