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_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.103 176.094 0.015 0.000 1.182 1 V CA 0.000 62.302 62.300 0.004 0.000 1.235 1 V CB 0.000 31.823 31.823 0.000 0.000 1.184 2 L N 4.225 125.464 121.223 0.027 0.000 2.261 2 L HA 0.497 4.829 4.340 -0.015 0.000 0.289 2 L C 0.893 177.777 176.870 0.023 0.000 1.059 2 L CA -0.028 54.836 54.840 0.039 0.000 0.816 2 L CB 1.512 43.613 42.059 0.071 0.000 1.191 2 L HN 0.858 nan 8.230 nan 0.000 0.431 3 S N 3.090 118.800 115.700 0.016 0.000 2.600 3 S HA 0.251 4.712 4.470 -0.015 0.000 0.265 3 S C -1.780 172.823 174.600 0.005 0.000 1.325 3 S CA -1.040 57.165 58.200 0.008 0.000 1.002 3 S CB 0.925 64.127 63.200 0.004 0.000 0.921 3 S HN 0.382 nan 8.310 nan 0.000 0.554 4 P HA -0.042 nan 4.420 nan 0.000 0.216 4 P C 1.454 178.751 177.300 -0.005 0.000 1.150 4 P CA 1.857 64.956 63.100 -0.002 0.000 0.837 4 P CB -0.212 31.486 31.700 -0.002 0.000 0.786 5 A N -0.456 122.362 122.820 -0.004 0.000 1.968 5 A HA -0.175 4.136 4.320 -0.015 0.000 0.217 5 A C 1.989 179.569 177.584 -0.006 0.000 1.169 5 A CA 1.674 53.707 52.037 -0.006 0.000 0.638 5 A CB -1.212 17.784 19.000 -0.006 0.000 0.812 5 A HN 0.070 nan 8.150 nan 0.000 0.446 6 D N 0.226 120.626 120.400 -0.001 0.000 2.097 6 D HA -0.127 4.504 4.640 -0.015 0.000 0.195 6 D C 1.881 178.171 176.300 -0.016 0.000 0.989 6 D CA 1.309 55.311 54.000 0.003 0.000 0.827 6 D CB -0.235 40.579 40.800 0.023 0.000 0.966 6 D HN 0.472 nan 8.370 nan 0.000 0.456 7 K N 0.170 120.560 120.400 -0.017 0.000 2.097 7 K HA -0.068 4.243 4.320 -0.015 0.000 0.206 7 K C 2.154 178.723 176.600 -0.052 0.000 1.049 7 K CA 1.034 57.296 56.287 -0.043 0.000 0.933 7 K CB -0.289 32.197 32.500 -0.023 0.000 0.717 7 K HN 0.083 nan 8.250 nan 0.000 0.442 8 T N 1.704 116.241 114.554 -0.029 0.000 2.708 8 T HA -0.095 4.247 4.350 -0.015 0.000 0.266 8 T C 1.642 176.331 174.700 -0.019 0.000 1.037 8 T CA 1.286 63.373 62.100 -0.021 0.000 1.146 8 T CB -0.230 68.632 68.868 -0.011 0.000 0.865 8 T HN 0.191 nan 8.240 nan 0.000 0.435 9 N N 0.954 119.643 118.700 -0.018 0.000 2.069 9 N HA -0.072 4.659 4.740 -0.015 0.000 0.191 9 N C 2.001 177.505 175.510 -0.010 0.000 1.031 9 N CA 0.838 53.883 53.050 -0.007 0.000 0.852 9 N CB -0.824 37.660 38.487 -0.005 0.000 1.018 9 N HN 0.202 nan 8.380 nan 0.000 0.423 10 V N 1.728 121.601 119.914 -0.068 0.000 2.295 10 V HA -0.206 3.905 4.120 -0.015 0.000 0.246 10 V C 2.176 178.216 176.094 -0.090 0.000 1.049 10 V CA 1.553 63.757 62.300 -0.161 0.000 1.024 10 V CB -0.391 31.158 31.823 -0.457 0.000 0.648 10 V HN 0.325 nan 8.190 nan 0.000 0.447 11 K N 0.274 120.625 120.400 -0.081 0.000 2.097 11 K HA -0.112 4.199 4.320 -0.015 0.000 0.206 11 K C 2.324 178.953 176.600 0.048 0.000 1.049 11 K CA 1.425 57.705 56.287 -0.011 0.000 0.933 11 K CB -0.428 32.056 32.500 -0.027 0.000 0.717 11 K HN 0.474 nan 8.250 nan 0.000 0.442 12 A N 1.818 124.658 122.820 0.033 0.000 1.858 12 A HA -0.143 4.168 4.320 -0.015 0.000 0.216 12 A C 2.446 180.075 177.584 0.075 0.000 1.190 12 A CA 1.977 54.041 52.037 0.045 0.000 0.617 12 A CB -0.855 18.164 19.000 0.031 0.000 0.827 12 A HN 0.327 nan 8.150 nan 0.000 0.443 13 A N -1.737 121.144 122.820 0.101 0.000 1.877 13 A HA -0.210 4.101 4.320 -0.015 0.000 0.216 13 A C 2.173 179.862 177.584 0.175 0.000 1.186 13 A CA 1.410 53.535 52.037 0.147 0.000 0.620 13 A CB -0.958 18.155 19.000 0.189 0.000 0.822 13 A HN 0.826 nan 8.150 nan 0.000 0.443 14 W N 0.633 121.932 121.300 -0.002 0.000 2.402 14 W HA -0.112 4.539 4.660 -0.015 0.000 0.286 14 W C 2.120 178.642 176.519 0.005 0.000 1.221 14 W CA 1.235 58.581 57.345 0.001 0.000 1.257 14 W CB -0.284 29.142 29.460 -0.057 0.000 1.120 14 W HN 0.422 nan 8.180 nan 0.000 0.551 15 G N 0.651 109.514 108.800 0.106 0.000 2.421 15 G HA2 -0.283 3.669 3.960 -0.015 0.000 0.216 15 G HA3 -0.283 3.669 3.960 -0.015 0.000 0.216 15 G C 1.629 176.506 174.900 -0.039 0.000 1.171 15 G CA 0.746 45.863 45.100 0.027 0.000 0.775 15 G HN 0.022 nan 8.290 nan 0.000 0.543 16 K N 0.240 120.630 120.400 -0.015 0.000 2.209 16 K HA 0.015 4.326 4.320 -0.015 0.000 0.204 16 K C 2.636 179.206 176.600 -0.049 0.000 1.048 16 K CA 0.549 56.831 56.287 -0.008 0.000 0.940 16 K CB -0.377 32.144 32.500 0.035 0.000 0.729 16 K HN 0.269 nan 8.250 nan 0.000 0.451 17 V N 0.247 120.056 119.914 -0.174 0.000 2.295 17 V HA -0.201 3.910 4.120 -0.015 0.000 0.246 17 V C 1.843 177.734 176.094 -0.339 0.000 1.049 17 V CA 1.770 63.879 62.300 -0.319 0.000 1.024 17 V CB -1.013 30.369 31.823 -0.735 0.000 0.648 17 V HN 0.651 nan 8.190 nan 0.000 0.447 18 G N 0.186 108.776 108.800 -0.349 0.000 2.660 18 G HA2 -0.386 3.565 3.960 -0.015 0.000 0.321 18 G HA3 -0.386 3.565 3.960 -0.015 0.000 0.321 18 G C 1.159 175.859 174.900 -0.333 0.000 1.246 18 G CA 0.866 45.809 45.100 -0.261 0.000 1.000 18 G HN 1.186 nan 8.290 nan 0.000 0.550 19 A N -1.071 121.526 122.820 -0.371 0.000 2.168 19 A HA 0.151 4.462 4.320 -0.015 0.000 0.215 19 A C 1.766 178.991 177.584 -0.598 0.000 1.152 19 A CA 1.893 53.666 52.037 -0.439 0.000 0.716 19 A CB -0.478 18.271 19.000 -0.419 0.000 0.794 19 A HN 0.722 nan 8.150 nan 0.000 0.465 20 H N -0.685 118.096 119.070 -0.482 0.000 2.547 20 H HA 0.232 4.779 4.556 -0.015 0.000 0.266 20 H C 2.296 177.069 175.328 -0.925 0.000 0.988 20 H CA 0.612 56.209 56.048 -0.750 0.000 1.147 20 H CB -0.217 28.863 29.762 -1.136 0.000 1.365 20 H HN 0.552 nan 8.280 nan 0.000 0.589 21 A N 1.232 123.690 122.820 -0.604 0.000 1.884 21 A HA -0.219 4.092 4.320 -0.015 0.000 0.219 21 A C 2.810 180.276 177.584 -0.196 0.000 1.197 21 A CA 1.980 53.757 52.037 -0.433 0.000 0.637 21 A CB -1.262 17.559 19.000 -0.297 0.000 0.827 21 A HN 0.473 nan 8.150 nan 0.000 0.450 22 G N -0.911 107.800 108.800 -0.148 0.000 2.446 22 G HA2 -0.285 3.666 3.960 -0.015 0.000 0.217 22 G HA3 -0.285 3.666 3.960 -0.015 0.000 0.217 22 G C 1.502 176.381 174.900 -0.035 0.000 1.168 22 G CA 1.171 46.238 45.100 -0.056 0.000 0.771 22 G HN 0.710 nan 8.290 nan 0.000 0.551 23 E N -0.656 119.494 120.200 -0.084 0.000 2.077 23 E HA -0.170 4.171 4.350 -0.015 0.000 0.193 23 E C 2.137 178.811 176.600 0.124 0.000 0.989 23 E CA 0.889 57.290 56.400 0.002 0.000 0.800 23 E CB -0.176 29.514 29.700 -0.017 0.000 0.746 23 E HN 0.508 nan 8.360 nan 0.000 0.452 24 Y N -0.115 120.120 120.300 -0.107 0.000 2.314 24 Y HA 0.072 4.613 4.550 -0.015 0.000 0.293 24 Y C 2.452 178.338 175.900 -0.024 0.000 1.129 24 Y CA 0.897 58.925 58.100 -0.120 0.000 1.201 24 Y CB -1.163 37.182 38.460 -0.191 0.000 0.999 24 Y HN 0.149 nan 8.280 nan 0.000 0.541 25 G N -0.254 108.640 108.800 0.157 0.000 2.402 25 G HA2 -0.158 3.793 3.960 -0.015 0.000 0.216 25 G HA3 -0.158 3.793 3.960 -0.015 0.000 0.216 25 G C 1.966 176.914 174.900 0.080 0.000 1.162 25 G CA 1.065 46.238 45.100 0.120 0.000 0.777 25 G HN 0.429 nan 8.290 nan 0.000 0.539 26 A N 0.677 123.546 122.820 0.082 0.000 1.902 26 A HA -0.031 4.280 4.320 -0.015 0.000 0.217 26 A C 2.145 179.774 177.584 0.075 0.000 1.181 26 A CA 2.020 54.106 52.037 0.080 0.000 0.623 26 A CB -0.473 18.572 19.000 0.074 0.000 0.818 26 A HN 0.470 nan 8.150 nan 0.000 0.443 27 E N -0.163 120.091 120.200 0.090 0.000 2.077 27 E HA -0.128 4.213 4.350 -0.015 0.000 0.193 27 E C 2.150 178.768 176.600 0.029 0.000 0.989 27 E CA 0.999 57.448 56.400 0.082 0.000 0.800 27 E CB -0.252 29.512 29.700 0.106 0.000 0.746 27 E HN 0.536 nan 8.360 nan 0.000 0.452 28 A N 1.038 123.870 122.820 0.021 0.000 1.908 28 A HA -0.168 4.143 4.320 -0.015 0.000 0.218 28 A C 2.195 179.720 177.584 -0.099 0.000 1.181 28 A CA 1.168 53.193 52.037 -0.021 0.000 0.627 28 A CB -0.654 18.357 19.000 0.019 0.000 0.818 28 A HN 0.306 nan 8.150 nan 0.000 0.445 29 L N -0.994 120.145 121.223 -0.140 0.000 2.046 29 L HA -0.209 4.123 4.340 -0.015 0.000 0.208 29 L C 2.675 179.236 176.870 -0.514 0.000 1.077 29 L CA 1.858 56.441 54.840 -0.427 0.000 0.747 29 L CB -0.500 41.406 42.059 -0.255 0.000 0.896 29 L HN 0.607 nan 8.230 nan 0.000 0.432 30 E N 0.372 120.510 120.200 -0.104 0.000 2.085 30 E HA -0.253 4.088 4.350 -0.015 0.000 0.194 30 E C 2.350 178.963 176.600 0.022 0.000 0.994 30 E CA 1.248 57.693 56.400 0.075 0.000 0.801 30 E CB 0.090 29.877 29.700 0.145 0.000 0.743 30 E HN 0.336 nan 8.360 nan 0.000 0.453 31 R N -0.039 120.444 120.500 -0.030 0.000 2.083 31 R HA -0.148 4.183 4.340 -0.015 0.000 0.237 31 R C 2.583 178.873 176.300 -0.017 0.000 1.137 31 R CA 1.796 57.879 56.100 -0.029 0.000 0.951 31 R CB -0.381 29.896 30.300 -0.039 0.000 0.851 31 R HN 0.353 nan 8.270 nan 0.000 0.434 32 M N 0.115 119.682 119.600 -0.056 0.000 2.065 32 M HA -0.186 4.285 4.480 -0.015 0.000 0.259 32 M C 1.505 177.857 176.300 0.087 0.000 1.069 32 M CA 1.847 57.167 55.300 0.035 0.000 1.110 32 M CB -0.075 32.424 32.600 -0.169 0.000 1.328 32 M HN 0.017 nan 8.290 nan 0.000 0.405 33 F N 0.601 120.605 119.950 0.089 0.000 2.171 33 F HA -0.169 4.348 4.527 -0.016 0.000 0.300 33 F C 2.104 177.927 175.800 0.038 0.000 1.090 33 F CA 1.210 59.248 58.000 0.063 0.000 1.293 33 F CB -1.080 37.929 39.000 0.016 0.000 1.013 33 F HN 0.169 nan 8.300 nan 0.000 0.486 34 L N -1.530 119.793 121.223 0.167 0.000 2.095 34 L HA -0.109 4.223 4.340 -0.015 0.000 0.204 34 L C 2.388 179.224 176.870 -0.057 0.000 1.080 34 L CA 0.989 55.861 54.840 0.053 0.000 0.759 34 L CB -0.714 41.358 42.059 0.021 0.000 0.914 34 L HN 0.008 nan 8.230 nan 0.000 0.439 35 S N -0.605 114.991 115.700 -0.173 0.000 2.395 35 S HA 0.029 4.491 4.470 -0.015 0.000 0.225 35 S C 0.296 174.447 174.600 -0.749 0.000 1.027 35 S CA 0.885 58.758 58.200 -0.546 0.000 0.965 35 S CB 0.035 62.721 63.200 -0.857 0.000 0.812 35 S HN 0.176 nan 8.310 nan 0.000 0.482 36 F N 0.773 120.779 119.950 0.093 0.000 2.686 36 F HA 0.405 4.940 4.527 0.013 0.000 0.365 36 F C -2.328 173.556 175.800 0.140 0.000 1.196 36 F CA -2.539 55.521 58.000 0.100 0.000 1.198 36 F CB 1.070 40.126 39.000 0.093 0.000 1.454 36 F HN -0.055 nan 8.300 nan 0.000 0.539 37 P HA -0.170 nan 4.420 nan 0.000 0.219 37 P C 1.782 179.204 177.300 0.203 0.000 1.146 37 P CA 1.649 64.862 63.100 0.190 0.000 0.808 37 P CB -0.133 31.633 31.700 0.109 0.000 0.779 38 T N -3.578 111.103 114.554 0.211 0.000 2.929 38 T HA -0.161 4.180 4.350 -0.015 0.000 0.271 38 T C 1.707 176.548 174.700 0.235 0.000 1.085 38 T CA 1.887 64.092 62.100 0.174 0.000 1.125 38 T CB -1.803 67.157 68.868 0.153 0.000 0.874 38 T HN 0.252 nan 8.240 nan 0.000 0.494 39 T N -0.061 114.702 114.554 0.347 0.000 2.962 39 T HA 0.021 4.362 4.350 -0.015 0.000 0.270 39 T C 1.767 176.823 174.700 0.593 0.000 1.088 39 T CA 0.827 63.227 62.100 0.499 0.000 1.127 39 T CB -0.502 68.636 68.868 0.449 0.000 0.883 39 T HN 0.450 nan 8.240 nan 0.000 0.493 40 K N 1.369 122.004 120.400 0.391 0.000 2.362 40 K HA -0.021 4.291 4.320 -0.015 0.000 0.200 40 K C 2.554 179.233 176.600 0.132 0.000 1.046 40 K CA 1.408 57.811 56.287 0.193 0.000 0.952 40 K CB -0.385 32.129 32.500 0.022 0.000 0.753 40 K HN 0.680 nan 8.250 nan 0.000 0.466 41 T N -1.863 112.718 114.554 0.044 0.000 2.977 41 T HA -0.161 4.180 4.350 -0.015 0.000 0.271 41 T C 1.371 175.893 174.700 -0.296 0.000 1.105 41 T CA 0.929 62.929 62.100 -0.167 0.000 1.116 41 T CB -0.296 68.396 68.868 -0.293 0.000 0.878 41 T HN 0.191 nan 8.240 nan 0.000 0.509 42 Y N -0.022 120.274 120.300 -0.008 0.000 2.466 42 Y HA 0.428 4.965 4.550 -0.022 0.000 0.272 42 Y C 0.352 175.910 175.900 -0.570 0.000 1.169 42 Y CA -0.873 57.055 58.100 -0.287 0.000 1.285 42 Y CB 0.104 38.319 38.460 -0.408 0.000 1.078 42 Y HN 0.247 nan 8.280 nan 0.000 0.523 43 F N 0.419 120.342 119.950 -0.045 0.000 2.623 43 F HA 0.340 4.855 4.527 -0.020 0.000 0.361 43 F C -1.812 173.899 175.800 -0.149 0.000 1.469 43 F CA -2.164 55.664 58.000 -0.285 0.000 1.126 43 F CB 0.667 39.274 39.000 -0.655 0.000 1.221 43 F HN -0.124 nan 8.300 nan 0.000 0.536 44 P HA -0.174 nan 4.420 nan 0.000 0.223 44 P C 1.043 178.453 177.300 0.184 0.000 1.151 44 P CA 1.501 64.672 63.100 0.119 0.000 0.787 44 P CB -0.092 31.648 31.700 0.067 0.000 0.788 45 H N -3.022 116.103 119.070 0.092 0.000 2.539 45 H HA 0.239 4.785 4.556 -0.016 0.000 0.269 45 H C -0.013 175.519 175.328 0.341 0.000 0.980 45 H CA -0.626 55.523 56.048 0.168 0.000 1.152 45 H CB -0.730 29.126 29.762 0.156 0.000 1.407 45 H HN 0.006 nan 8.280 nan 0.000 0.564 46 F N 1.686 121.475 119.950 -0.268 0.000 2.483 46 F HA 0.270 4.790 4.527 -0.011 0.000 0.329 46 F C 0.349 176.065 175.800 -0.139 0.000 1.064 46 F CA -1.854 56.006 58.000 -0.233 0.000 0.986 46 F CB 1.513 40.348 39.000 -0.276 0.000 1.218 46 F HN -0.040 nan 8.300 nan 0.000 0.484 47 D N 2.549 122.943 120.400 -0.010 0.000 2.347 47 D HA 0.210 4.841 4.640 -0.015 0.000 0.235 47 D C 0.238 176.517 176.300 -0.035 0.000 1.149 47 D CA 0.146 54.126 54.000 -0.035 0.000 0.850 47 D CB 0.525 41.285 40.800 -0.066 0.000 1.061 47 D HN 0.475 nan 8.370 nan 0.000 0.487 48 L N 2.709 123.905 121.223 -0.047 0.000 2.653 48 L HA 0.093 4.424 4.340 -0.015 0.000 0.231 48 L C 1.019 177.886 176.870 -0.005 0.000 1.153 48 L CA -0.290 54.499 54.840 -0.085 0.000 0.933 48 L CB -0.250 41.644 42.059 -0.275 0.000 1.175 48 L HN 0.293 nan 8.230 nan 0.000 0.473 49 S N -1.810 113.893 115.700 0.004 0.000 2.584 49 S HA 0.023 4.484 4.470 -0.015 0.000 0.270 49 S C 0.064 174.704 174.600 0.066 0.000 1.346 49 S CA -0.506 57.718 58.200 0.039 0.000 1.018 49 S CB 0.585 63.798 63.200 0.021 0.000 0.899 49 S HN 0.310 nan 8.310 nan 0.000 0.542 50 H N 0.825 119.910 119.070 0.024 0.000 2.964 50 H HA 0.390 4.937 4.556 -0.015 0.000 0.328 50 H C 1.547 176.888 175.328 0.022 0.000 1.030 50 H CA 1.443 57.511 56.048 0.032 0.000 1.445 50 H CB -0.211 29.567 29.762 0.025 0.000 1.449 50 H HN 1.165 nan 8.280 nan 0.000 0.581 51 G N 2.962 111.408 108.800 -0.589 0.000 2.195 51 G HA2 -0.313 3.638 3.960 -0.015 0.000 0.246 51 G HA3 -0.313 3.638 3.960 -0.015 0.000 0.246 51 G C 0.532 175.325 174.900 -0.179 0.000 0.984 51 G CA 0.358 45.209 45.100 -0.416 0.000 0.633 51 G HN 0.949 nan 8.290 nan 0.000 0.525 52 S N 0.644 116.275 115.700 -0.116 0.000 2.563 52 S HA 0.452 4.913 4.470 -0.015 0.000 0.294 52 S C 1.849 176.396 174.600 -0.088 0.000 1.279 52 S CA 0.798 58.946 58.200 -0.088 0.000 1.069 52 S CB 0.921 64.078 63.200 -0.071 0.000 0.828 52 S HN 1.714 nan 8.310 nan 0.000 0.497 53 A N 4.466 127.227 122.820 -0.099 0.000 2.066 53 A HA -0.039 4.272 4.320 -0.015 0.000 0.218 53 A C 2.123 179.633 177.584 -0.123 0.000 1.157 53 A CA 1.220 53.204 52.037 -0.089 0.000 0.670 53 A CB -0.444 18.510 19.000 -0.078 0.000 0.804 53 A HN 0.951 nan 8.150 nan 0.000 0.453 54 Q N -0.583 119.082 119.800 -0.226 0.000 2.079 54 Q HA -0.101 4.230 4.340 -0.015 0.000 0.200 54 Q C 2.090 177.929 176.000 -0.268 0.000 0.974 54 Q CA 1.627 57.150 55.803 -0.468 0.000 0.840 54 Q CB -0.271 27.888 28.738 -0.964 0.000 0.898 54 Q HN 0.488 nan 8.270 nan 0.000 0.430 55 V N 1.311 121.182 119.914 -0.073 0.000 2.358 55 V HA -0.249 3.862 4.120 -0.015 0.000 0.246 55 V C 2.113 178.297 176.094 0.150 0.000 1.047 55 V CA 1.637 64.044 62.300 0.178 0.000 1.035 55 V CB -0.427 31.508 31.823 0.186 0.000 0.658 55 V HN 0.289 nan 8.190 nan 0.000 0.452 56 K N 0.207 120.640 120.400 0.054 0.000 2.032 56 K HA -0.144 4.167 4.320 -0.015 0.000 0.209 56 K C 2.259 178.896 176.600 0.061 0.000 1.048 56 K CA 1.631 57.943 56.287 0.042 0.000 0.927 56 K CB -0.730 31.769 32.500 -0.001 0.000 0.712 56 K HN 0.557 nan 8.250 nan 0.000 0.441 57 G N 0.348 109.180 108.800 0.054 0.000 2.418 57 G HA2 -0.297 3.655 3.960 -0.015 0.000 0.217 57 G HA3 -0.297 3.655 3.960 -0.015 0.000 0.217 57 G C 1.359 176.357 174.900 0.164 0.000 1.158 57 G CA 1.193 46.340 45.100 0.078 0.000 0.771 57 G HN 0.356 nan 8.290 nan 0.000 0.545 58 H N 0.756 119.919 119.070 0.155 0.000 2.357 58 H HA 0.031 4.577 4.556 -0.017 0.000 0.301 58 H C 2.700 178.142 175.328 0.190 0.000 1.082 58 H CA 1.755 57.959 56.048 0.260 0.000 1.342 58 H CB -0.576 29.470 29.762 0.473 0.000 1.389 58 H HN 0.226 nan 8.280 nan 0.000 0.511 59 G N 0.632 109.501 108.800 0.116 0.000 2.469 59 G HA2 -0.326 3.625 3.960 -0.015 0.000 0.219 59 G HA3 -0.326 3.625 3.960 -0.015 0.000 0.219 59 G C 1.742 176.655 174.900 0.021 0.000 1.150 59 G CA 0.853 45.980 45.100 0.045 0.000 0.763 59 G HN 0.394 nan 8.290 nan 0.000 0.561 60 K N 0.559 120.979 120.400 0.034 0.000 2.057 60 K HA -0.069 4.243 4.320 -0.015 0.000 0.207 60 K C 2.512 179.133 176.600 0.035 0.000 1.049 60 K CA 1.163 57.469 56.287 0.032 0.000 0.931 60 K CB -0.181 32.336 32.500 0.029 0.000 0.714 60 K HN 0.236 nan 8.250 nan 0.000 0.440 61 K N 0.273 120.683 120.400 0.017 0.000 2.026 61 K HA -0.103 4.208 4.320 -0.015 0.000 0.208 61 K C 2.112 178.714 176.600 0.003 0.000 1.048 61 K CA 1.315 57.614 56.287 0.021 0.000 0.929 61 K CB -0.156 32.369 32.500 0.042 0.000 0.713 61 K HN -0.024 nan 8.250 nan 0.000 0.439 62 V N 1.620 121.484 119.914 -0.083 0.000 2.287 62 V HA -0.289 3.823 4.120 -0.015 0.000 0.248 62 V C 2.433 178.576 176.094 0.081 0.000 1.053 62 V CA 2.143 64.426 62.300 -0.028 0.000 1.027 62 V CB -0.736 31.038 31.823 -0.081 0.000 0.646 62 V HN 0.377 nan 8.190 nan 0.000 0.447 63 A N -0.228 122.666 122.820 0.122 0.000 1.902 63 A HA -0.258 4.054 4.320 -0.015 0.000 0.217 63 A C 1.986 179.732 177.584 0.270 0.000 1.181 63 A CA 2.059 54.252 52.037 0.260 0.000 0.623 63 A CB -0.671 18.451 19.000 0.202 0.000 0.818 63 A HN 0.546 nan 8.150 nan 0.000 0.443 64 D N 0.070 120.567 120.400 0.161 0.000 2.144 64 D HA -0.056 4.575 4.640 -0.015 0.000 0.199 64 D C 2.194 178.573 176.300 0.132 0.000 0.984 64 D CA 1.499 55.586 54.000 0.145 0.000 0.834 64 D CB -0.412 40.446 40.800 0.096 0.000 0.955 64 D HN 0.432 nan 8.370 nan 0.000 0.465 65 A N 0.395 123.276 122.820 0.102 0.000 1.930 65 A HA -0.126 4.185 4.320 -0.015 0.000 0.217 65 A C 2.054 179.665 177.584 0.045 0.000 1.175 65 A CA 0.828 52.908 52.037 0.072 0.000 0.627 65 A CB -0.470 18.568 19.000 0.063 0.000 0.815 65 A HN 0.134 nan 8.150 nan 0.000 0.443 66 L N -0.219 121.025 121.223 0.036 0.000 2.056 66 L HA -0.088 4.244 4.340 -0.015 0.000 0.207 66 L C 2.659 179.401 176.870 -0.213 0.000 1.078 66 L CA 2.345 57.115 54.840 -0.117 0.000 0.749 66 L CB -1.481 40.467 42.059 -0.185 0.000 0.901 66 L HN 0.372 nan 8.230 nan 0.000 0.433 67 T N -0.727 113.861 114.554 0.057 0.000 2.746 67 T HA -0.193 4.148 4.350 -0.015 0.000 0.267 67 T C 1.729 176.482 174.700 0.089 0.000 1.039 67 T CA 1.543 63.745 62.100 0.170 0.000 1.142 67 T CB -0.271 68.835 68.868 0.397 0.000 0.866 67 T HN 0.298 nan 8.240 nan 0.000 0.444 68 N N 1.482 120.252 118.700 0.116 0.000 2.120 68 N HA -0.039 4.692 4.740 -0.015 0.000 0.188 68 N C 1.910 177.545 175.510 0.208 0.000 1.024 68 N CA 1.524 54.681 53.050 0.177 0.000 0.852 68 N CB -0.471 38.094 38.487 0.130 0.000 1.003 68 N HN 0.349 nan 8.380 nan 0.000 0.424 69 A N 0.002 122.891 122.820 0.114 0.000 1.902 69 A HA -0.064 4.247 4.320 -0.015 0.000 0.217 69 A C 2.433 180.125 177.584 0.181 0.000 1.181 69 A CA 1.668 53.791 52.037 0.145 0.000 0.623 69 A CB -0.922 18.130 19.000 0.087 0.000 0.818 69 A HN 0.181 nan 8.150 nan 0.000 0.443 70 V N -0.127 119.811 119.914 0.040 0.000 2.343 70 V HA -0.248 3.863 4.120 -0.015 0.000 0.247 70 V C 3.032 179.083 176.094 -0.073 0.000 1.051 70 V CA 1.919 64.133 62.300 -0.143 0.000 1.036 70 V CB -1.215 30.379 31.823 -0.382 0.000 0.654 70 V HN 0.611 nan 8.190 nan 0.000 0.451 71 A N -1.378 121.414 122.820 -0.047 0.000 1.972 71 A HA -0.184 4.127 4.320 -0.015 0.000 0.219 71 A C 1.683 179.039 177.584 -0.381 0.000 1.169 71 A CA 1.393 53.328 52.037 -0.170 0.000 0.635 71 A CB -0.472 18.439 19.000 -0.148 0.000 0.810 71 A HN 0.713 nan 8.150 nan 0.000 0.446 72 H N -1.297 117.785 119.070 0.021 0.000 2.481 72 H HA 0.211 4.758 4.556 -0.015 0.000 0.273 72 H C 1.276 176.625 175.328 0.036 0.000 1.145 72 H CA 0.169 56.231 56.048 0.024 0.000 0.964 72 H CB 0.345 30.120 29.762 0.022 0.000 1.722 72 H HN 0.238 nan 8.280 nan 0.000 0.573 73 V N 0.573 120.536 119.914 0.081 0.000 2.688 73 V HA -0.196 3.915 4.120 -0.015 0.000 0.256 73 V C 1.338 177.482 176.094 0.084 0.000 1.084 73 V CA 1.949 64.314 62.300 0.109 0.000 1.103 73 V CB 0.083 31.948 31.823 0.071 0.000 0.688 73 V HN 0.406 nan 8.190 nan 0.000 0.480 74 D N -0.684 119.752 120.400 0.061 0.000 2.348 74 D HA 0.019 4.650 4.640 -0.015 0.000 0.211 74 D C 0.577 176.910 176.300 0.056 0.000 0.998 74 D CA 0.752 54.781 54.000 0.047 0.000 0.873 74 D CB 0.303 41.121 40.800 0.030 0.000 0.925 74 D HN 0.525 nan 8.370 nan 0.000 0.524 75 D N -0.254 120.197 120.400 0.086 0.000 2.945 75 D HA 0.181 4.812 4.640 -0.015 0.000 0.366 75 D C 1.440 177.780 176.300 0.067 0.000 1.352 75 D CA -0.089 53.957 54.000 0.077 0.000 0.810 75 D CB 0.189 41.055 40.800 0.110 0.000 1.170 75 D HN -0.171 nan 8.370 nan 0.000 0.461 76 M N 0.066 119.696 119.600 0.051 0.000 2.086 76 M HA -0.033 4.438 4.480 -0.015 0.000 0.261 76 M C -0.783 175.506 176.300 -0.020 0.000 1.067 76 M CA 1.693 57.005 55.300 0.020 0.000 1.116 76 M CB -1.085 31.515 32.600 -0.001 0.000 1.348 76 M HN 0.109 nan 8.290 nan 0.000 0.407 77 P HA -0.136 nan 4.420 nan 0.000 0.216 77 P C 0.374 177.657 177.300 -0.029 0.000 1.153 77 P CA 1.510 64.590 63.100 -0.033 0.000 0.858 77 P CB -0.332 31.352 31.700 -0.027 0.000 0.789 78 N N -0.207 118.476 118.700 -0.027 0.000 2.135 78 N HA -0.058 4.673 4.740 -0.015 0.000 0.186 78 N C 1.818 177.286 175.510 -0.070 0.000 1.027 78 N CA 1.155 54.183 53.050 -0.038 0.000 0.849 78 N CB -1.079 37.391 38.487 -0.028 0.000 1.002 78 N HN 0.012 nan 8.380 nan 0.000 0.425 79 A N 0.731 123.488 122.820 -0.106 0.000 1.972 79 A HA 0.003 4.314 4.320 -0.015 0.000 0.219 79 A C 1.687 179.215 177.584 -0.093 0.000 1.169 79 A CA 1.021 52.948 52.037 -0.182 0.000 0.635 79 A CB -0.500 18.348 19.000 -0.253 0.000 0.810 79 A HN 0.258 nan 8.150 nan 0.000 0.446 80 L N -0.818 120.373 121.223 -0.054 0.000 2.741 80 L HA 0.129 4.461 4.340 -0.015 0.000 0.237 80 L C 2.119 178.984 176.870 -0.010 0.000 1.178 80 L CA 0.234 55.057 54.840 -0.028 0.000 0.973 80 L CB 0.062 42.095 42.059 -0.044 0.000 1.255 80 L HN 0.378 nan 8.230 nan 0.000 0.498 81 S N 1.077 116.769 115.700 -0.012 0.000 2.365 81 S HA -0.248 4.213 4.470 -0.015 0.000 0.225 81 S C 2.199 176.819 174.600 0.033 0.000 1.039 81 S CA 1.865 60.069 58.200 0.007 0.000 1.033 81 S CB 0.118 63.318 63.200 0.001 0.000 0.887 81 S HN 0.552 nan 8.310 nan 0.000 0.447 82 A N 0.568 123.409 122.820 0.034 0.000 1.972 82 A HA 0.030 4.341 4.320 -0.015 0.000 0.219 82 A C 2.057 179.693 177.584 0.086 0.000 1.169 82 A CA 1.286 53.355 52.037 0.054 0.000 0.635 82 A CB -0.618 18.407 19.000 0.043 0.000 0.810 82 A HN 0.509 nan 8.150 nan 0.000 0.446 83 L N 0.562 121.844 121.223 0.100 0.000 2.156 83 L HA -0.079 4.252 4.340 -0.015 0.000 0.208 83 L C 2.842 179.857 176.870 0.242 0.000 1.095 83 L CA 2.261 57.215 54.840 0.191 0.000 0.770 83 L CB -0.513 41.636 42.059 0.150 0.000 0.914 83 L HN 0.542 nan 8.230 nan 0.000 0.439 84 S N -1.920 113.847 115.700 0.111 0.000 2.387 84 S HA -0.136 4.325 4.470 -0.015 0.000 0.226 84 S C 1.681 176.327 174.600 0.077 0.000 1.026 84 S CA 0.927 59.176 58.200 0.081 0.000 0.972 84 S CB -0.496 62.710 63.200 0.009 0.000 0.814 84 S HN 0.377 nan 8.310 nan 0.000 0.477 85 D N 1.722 122.169 120.400 0.079 0.000 2.097 85 D HA -0.029 4.602 4.640 -0.015 0.000 0.195 85 D C 1.905 178.236 176.300 0.053 0.000 0.989 85 D CA 0.914 54.974 54.000 0.099 0.000 0.827 85 D CB -0.581 40.306 40.800 0.146 0.000 0.966 85 D HN 0.335 nan 8.370 nan 0.000 0.456 86 L N 0.508 121.776 121.223 0.075 0.000 2.012 86 L HA -0.191 4.140 4.340 -0.015 0.000 0.210 86 L C 2.025 178.847 176.870 -0.081 0.000 1.073 86 L CA 1.971 56.814 54.840 0.005 0.000 0.748 86 L CB -0.627 41.434 42.059 0.005 0.000 0.891 86 L HN 0.057 nan 8.230 nan 0.000 0.431 87 H N -0.838 118.237 119.070 0.009 0.000 2.357 87 H HA 0.072 4.619 4.556 -0.015 0.000 0.301 87 H C 2.141 177.321 175.328 -0.247 0.000 1.082 87 H CA 1.399 57.473 56.048 0.043 0.000 1.342 87 H CB -0.410 29.532 29.762 0.299 0.000 1.389 87 H HN 0.491 nan 8.280 nan 0.000 0.511 88 A N 0.357 122.989 122.820 -0.314 0.000 1.898 88 A HA -0.152 4.159 4.320 -0.015 0.000 0.216 88 A C 1.504 178.602 177.584 -0.810 0.000 1.181 88 A CA 1.612 53.098 52.037 -0.919 0.000 0.620 88 A CB -0.205 18.298 19.000 -0.830 0.000 0.819 88 A HN 0.458 nan 8.150 nan 0.000 0.442 89 H N -1.827 117.133 119.070 -0.184 0.000 2.639 89 H HA 0.188 4.737 4.556 -0.012 0.000 0.267 89 H C 1.756 177.015 175.328 -0.116 0.000 0.958 89 H CA 1.265 57.233 56.048 -0.133 0.000 1.221 89 H CB 0.387 30.103 29.762 -0.077 0.000 1.446 89 H HN 0.583 nan 8.280 nan 0.000 0.512 90 K N 0.671 121.042 120.400 -0.047 0.000 2.363 90 K HA 0.130 4.441 4.320 -0.015 0.000 0.215 90 K C 1.896 178.436 176.600 -0.100 0.000 1.179 90 K CA 0.020 56.271 56.287 -0.060 0.000 0.856 90 K CB 0.292 32.761 32.500 -0.052 0.000 1.371 90 K HN -0.025 nan 8.250 nan 0.000 0.455 91 L N 1.176 122.311 121.223 -0.145 0.000 2.017 91 L HA -0.005 4.326 4.340 -0.015 0.000 0.208 91 L C 0.548 177.375 176.870 -0.072 0.000 1.073 91 L CA 0.985 55.739 54.840 -0.145 0.000 0.745 91 L CB -0.453 41.449 42.059 -0.262 0.000 0.894 91 L HN 0.311 nan 8.230 nan 0.000 0.432 92 R N -0.284 120.148 120.500 -0.114 0.000 3.264 92 R HA -0.136 4.195 4.340 -0.015 0.000 0.251 92 R C -0.678 175.686 176.300 0.107 0.000 0.971 92 R CA -0.177 55.858 56.100 -0.110 0.000 0.658 92 R CB -2.083 28.165 30.300 -0.088 0.000 1.095 92 R HN 0.110 nan 8.270 nan 0.000 0.443 93 V N 1.285 121.277 119.914 0.130 0.000 2.508 93 V HA 0.000 4.111 4.120 -0.015 0.000 0.281 93 V C 1.210 177.447 176.094 0.239 0.000 1.041 93 V CA -0.135 62.084 62.300 -0.134 0.000 1.016 93 V CB 1.217 32.841 31.823 -0.331 0.000 0.984 93 V HN 0.221 nan 8.190 nan 0.000 0.478 94 D N 6.641 127.168 120.400 0.212 0.000 2.488 94 D HA 0.020 4.652 4.640 -0.015 0.000 0.238 94 D C -1.530 174.893 176.300 0.205 0.000 1.138 94 D CA -1.106 53.049 54.000 0.259 0.000 0.873 94 D CB 1.854 42.802 40.800 0.246 0.000 1.183 94 D HN 0.267 nan 8.370 nan 0.000 0.458 95 P HA -0.159 nan 4.420 nan 0.000 0.217 95 P C 1.574 178.960 177.300 0.143 0.000 1.148 95 P CA 0.500 63.630 63.100 0.049 0.000 0.828 95 P CB 0.281 31.867 31.700 -0.191 0.000 0.783 96 V N -0.258 119.705 119.914 0.082 0.000 2.392 96 V HA -0.299 3.813 4.120 -0.015 0.000 0.249 96 V C 1.767 177.874 176.094 0.020 0.000 1.059 96 V CA 2.220 64.544 62.300 0.040 0.000 1.051 96 V CB -1.525 30.321 31.823 0.037 0.000 0.658 96 V HN 0.198 nan 8.190 nan 0.000 0.455 97 N N -0.285 118.424 118.700 0.014 0.000 2.289 97 N HA -0.120 4.612 4.740 -0.015 0.000 0.184 97 N C 1.575 176.969 175.510 -0.193 0.000 1.016 97 N CA 1.164 54.145 53.050 -0.114 0.000 0.872 97 N CB -0.328 38.052 38.487 -0.178 0.000 0.973 97 N HN 0.455 nan 8.380 nan 0.000 0.433 98 F N 1.782 121.665 119.950 -0.112 0.000 2.171 98 F HA -0.148 4.360 4.527 -0.033 0.000 0.300 98 F C 2.328 178.066 175.800 -0.104 0.000 1.090 98 F CA 0.946 58.876 58.000 -0.117 0.000 1.293 98 F CB -0.252 38.652 39.000 -0.160 0.000 1.013 98 F HN 0.111 nan 8.300 nan 0.000 0.486 99 K N 0.953 121.383 120.400 0.051 0.000 2.148 99 K HA -0.120 4.191 4.320 -0.015 0.000 0.204 99 K C 1.810 178.366 176.600 -0.074 0.000 1.050 99 K CA 1.489 57.768 56.287 -0.013 0.000 0.942 99 K CB -0.695 31.782 32.500 -0.039 0.000 0.724 99 K HN 0.334 nan 8.250 nan 0.000 0.446 100 L N 1.092 122.204 121.223 -0.185 0.000 2.027 100 L HA -0.093 4.238 4.340 -0.015 0.000 0.206 100 L C 2.725 179.537 176.870 -0.096 0.000 1.074 100 L CA 0.795 55.426 54.840 -0.349 0.000 0.745 100 L CB -0.612 41.106 42.059 -0.567 0.000 0.898 100 L HN 0.200 nan 8.230 nan 0.000 0.433 101 L N -0.455 120.721 121.223 -0.078 0.000 2.046 101 L HA -0.198 4.133 4.340 -0.015 0.000 0.208 101 L C 2.716 179.601 176.870 0.025 0.000 1.077 101 L CA 1.390 56.209 54.840 -0.035 0.000 0.747 101 L CB -0.113 41.895 42.059 -0.084 0.000 0.896 101 L HN 0.276 nan 8.230 nan 0.000 0.432 102 S N -1.135 114.591 115.700 0.043 0.000 2.365 102 S HA -0.290 4.171 4.470 -0.015 0.000 0.225 102 S C 1.850 176.524 174.600 0.123 0.000 1.039 102 S CA 1.502 59.751 58.200 0.082 0.000 1.033 102 S CB -0.607 62.639 63.200 0.076 0.000 0.887 102 S HN 0.610 nan 8.310 nan 0.000 0.447 103 H N 0.077 119.175 119.070 0.046 0.000 2.319 103 H HA -0.122 4.432 4.556 -0.004 0.000 0.299 103 H C 2.136 177.520 175.328 0.092 0.000 1.092 103 H CA 1.808 57.907 56.048 0.085 0.000 1.302 103 H CB -0.377 29.438 29.762 0.090 0.000 1.373 103 H HN 0.407 nan 8.280 nan 0.000 0.497 104 C N 0.695 119.995 119.300 0.000 0.000 2.425 104 C HA -0.106 4.345 4.460 -0.015 0.000 0.277 104 C C 2.922 177.867 174.990 -0.076 0.000 1.280 104 C CA 0.215 59.195 59.018 -0.064 0.000 1.744 104 C CB -1.066 26.704 27.740 0.049 0.000 1.989 104 C HN 0.487 nan 8.230 nan 0.000 0.491 105 L N -0.013 121.206 121.223 -0.006 0.000 2.046 105 L HA -0.058 4.273 4.340 -0.015 0.000 0.208 105 L C 2.307 179.180 176.870 0.005 0.000 1.077 105 L CA 1.610 56.478 54.840 0.047 0.000 0.747 105 L CB -1.310 40.821 42.059 0.121 0.000 0.896 105 L HN 0.178 nan 8.230 nan 0.000 0.432 106 L N -1.273 119.946 121.223 -0.007 0.000 2.017 106 L HA -0.182 4.149 4.340 -0.015 0.000 0.208 106 L C 2.541 179.229 176.870 -0.303 0.000 1.073 106 L CA 1.391 56.207 54.840 -0.040 0.000 0.745 106 L CB -0.805 41.309 42.059 0.092 0.000 0.894 106 L HN 0.034 nan 8.230 nan 0.000 0.432 107 V N -1.070 118.646 119.914 -0.330 0.000 2.332 107 V HA -0.328 3.783 4.120 -0.015 0.000 0.248 107 V C 2.420 178.304 176.094 -0.350 0.000 1.055 107 V CA 2.175 64.251 62.300 -0.373 0.000 1.038 107 V CB -1.019 30.590 31.823 -0.356 0.000 0.651 107 V HN 0.505 nan 8.190 nan 0.000 0.450 108 T N 0.273 114.676 114.554 -0.251 0.000 2.708 108 T HA -0.152 4.189 4.350 -0.015 0.000 0.266 108 T C 1.880 176.408 174.700 -0.287 0.000 1.037 108 T CA 1.377 63.356 62.100 -0.202 0.000 1.146 108 T CB -0.319 68.484 68.868 -0.108 0.000 0.865 108 T HN 0.155 nan 8.240 nan 0.000 0.435 109 L N 1.273 122.311 121.223 -0.308 0.000 2.017 109 L HA 0.045 4.376 4.340 -0.015 0.000 0.208 109 L C 2.834 179.371 176.870 -0.555 0.000 1.073 109 L CA 1.631 56.278 54.840 -0.321 0.000 0.745 109 L CB -1.455 40.541 42.059 -0.105 0.000 0.894 109 L HN 0.256 nan 8.230 nan 0.000 0.432 110 A N -0.782 121.437 122.820 -1.001 0.000 1.908 110 A HA -0.184 4.127 4.320 -0.015 0.000 0.218 110 A C 2.400 179.671 177.584 -0.520 0.000 1.181 110 A CA 1.897 53.261 52.037 -1.122 0.000 0.627 110 A CB -0.877 17.435 19.000 -1.147 0.000 0.818 110 A HN 0.408 nan 8.150 nan 0.000 0.445 111 A N -2.240 120.298 122.820 -0.469 0.000 2.119 111 A HA -0.067 4.244 4.320 -0.015 0.000 0.217 111 A C 1.861 179.101 177.584 -0.573 0.000 1.153 111 A CA 1.334 53.096 52.037 -0.459 0.000 0.692 111 A CB -0.541 18.174 19.000 -0.476 0.000 0.799 111 A HN 0.688 nan 8.150 nan 0.000 0.458 112 H N -1.758 117.090 119.070 -0.370 0.000 2.885 112 H HA 0.326 4.872 4.556 -0.016 0.000 0.260 112 H C -0.119 175.092 175.328 -0.195 0.000 0.985 112 H CA 0.211 56.056 56.048 -0.338 0.000 1.210 112 H CB 0.515 29.880 29.762 -0.663 0.000 1.466 112 H HN 0.293 nan 8.280 nan 0.000 0.493 113 L N 3.272 124.454 121.223 -0.068 0.000 2.784 113 L HA 0.200 4.531 4.340 -0.015 0.000 0.241 113 L C -1.631 175.263 176.870 0.039 0.000 1.352 113 L CA -1.340 53.511 54.840 0.018 0.000 0.911 113 L CB 1.236 43.340 42.059 0.077 0.000 1.227 113 L HN -0.062 nan 8.230 nan 0.000 0.501 114 P HA -0.260 nan 4.420 nan 0.000 0.215 114 P C 1.466 178.809 177.300 0.071 0.000 1.163 114 P CA 1.819 64.934 63.100 0.026 0.000 0.894 114 P CB 0.464 32.158 31.700 -0.010 0.000 0.791 115 A N 0.331 123.184 122.820 0.056 0.000 1.930 115 A HA -0.153 4.159 4.320 -0.015 0.000 0.217 115 A C 2.075 179.704 177.584 0.075 0.000 1.175 115 A CA 1.480 53.551 52.037 0.056 0.000 0.627 115 A CB -0.772 18.251 19.000 0.038 0.000 0.815 115 A HN 0.191 nan 8.150 nan 0.000 0.443 116 E N -0.988 119.272 120.200 0.099 0.000 2.250 116 E HA -0.005 4.336 4.350 -0.015 0.000 0.192 116 E C 0.301 176.992 176.600 0.152 0.000 0.986 116 E CA 0.062 56.528 56.400 0.110 0.000 0.849 116 E CB -0.523 29.246 29.700 0.116 0.000 0.797 116 E HN 0.529 nan 8.360 nan 0.000 0.482 117 F N 3.197 123.158 119.950 0.019 0.000 2.651 117 F HA 0.108 4.624 4.527 -0.019 0.000 0.369 117 F C 0.307 176.132 175.800 0.042 0.000 1.187 117 F CA 0.068 58.080 58.000 0.020 0.000 1.335 117 F CB -0.310 38.677 39.000 -0.023 0.000 1.707 117 F HN -0.297 nan 8.300 nan 0.000 0.637 118 T N 3.035 117.536 114.554 -0.088 0.000 2.813 118 T HA 0.084 4.425 4.350 -0.015 0.000 0.297 118 T C -1.195 173.401 174.700 -0.175 0.000 1.036 118 T CA -1.053 60.997 62.100 -0.084 0.000 1.044 118 T CB 1.361 70.204 68.868 -0.043 0.000 0.993 118 T HN 0.155 nan 8.240 nan 0.000 0.535 119 P HA -0.066 nan 4.420 nan 0.000 0.215 119 P C 1.176 178.403 177.300 -0.121 0.000 1.153 119 P CA 1.060 64.100 63.100 -0.099 0.000 0.853 119 P CB 0.022 31.688 31.700 -0.057 0.000 0.788 120 A N -0.755 122.013 122.820 -0.087 0.000 1.902 120 A HA -0.146 4.165 4.320 -0.015 0.000 0.217 120 A C 2.330 179.871 177.584 -0.072 0.000 1.181 120 A CA 1.743 53.738 52.037 -0.069 0.000 0.623 120 A CB -1.654 17.320 19.000 -0.043 0.000 0.818 120 A HN 0.040 nan 8.150 nan 0.000 0.443 121 V N -0.581 119.275 119.914 -0.097 0.000 2.379 121 V HA -0.263 3.848 4.120 -0.015 0.000 0.245 121 V C 2.393 178.414 176.094 -0.123 0.000 1.044 121 V CA 2.140 64.388 62.300 -0.087 0.000 1.036 121 V CB -1.021 30.765 31.823 -0.061 0.000 0.664 121 V HN 0.862 nan 8.190 nan 0.000 0.453 122 H N 0.322 119.102 119.070 -0.483 0.000 2.319 122 H HA -0.217 4.329 4.556 -0.018 0.000 0.299 122 H C 2.245 177.477 175.328 -0.160 0.000 1.092 122 H CA 1.561 57.270 56.048 -0.566 0.000 1.302 122 H CB 0.099 29.394 29.762 -0.779 0.000 1.373 122 H HN 0.419 nan 8.280 nan 0.000 0.497 123 A N 0.182 122.963 122.820 -0.065 0.000 1.877 123 A HA -0.171 4.140 4.320 -0.015 0.000 0.216 123 A C 2.614 180.213 177.584 0.025 0.000 1.186 123 A CA 1.792 53.793 52.037 -0.061 0.000 0.620 123 A CB -0.809 18.133 19.000 -0.097 0.000 0.822 123 A HN 0.510 nan 8.150 nan 0.000 0.443 124 S N -0.124 115.592 115.700 0.028 0.000 2.368 124 S HA -0.091 4.370 4.470 -0.015 0.000 0.225 124 S C 1.825 176.503 174.600 0.130 0.000 1.030 124 S CA 1.434 59.669 58.200 0.058 0.000 0.999 124 S CB -0.451 62.766 63.200 0.028 0.000 0.844 124 S HN 0.489 nan 8.310 nan 0.000 0.459 125 L N 1.047 122.365 121.223 0.158 0.000 2.056 125 L HA -0.151 4.180 4.340 -0.015 0.000 0.207 125 L C 2.401 179.439 176.870 0.280 0.000 1.078 125 L CA 1.401 56.395 54.840 0.258 0.000 0.749 125 L CB -0.532 41.705 42.059 0.297 0.000 0.901 125 L HN 0.248 nan 8.230 nan 0.000 0.433 126 D N 0.127 120.669 120.400 0.238 0.000 2.117 126 D HA -0.191 4.440 4.640 -0.015 0.000 0.197 126 D C 2.175 178.553 176.300 0.129 0.000 0.987 126 D CA 1.352 55.469 54.000 0.196 0.000 0.829 126 D CB 0.171 41.088 40.800 0.195 0.000 0.961 126 D HN 0.099 nan 8.370 nan 0.000 0.460 127 K N -0.827 119.643 120.400 0.116 0.000 2.057 127 K HA -0.134 4.177 4.320 -0.015 0.000 0.207 127 K C 2.088 178.745 176.600 0.096 0.000 1.049 127 K CA 0.955 57.290 56.287 0.080 0.000 0.931 127 K CB -0.374 32.169 32.500 0.071 0.000 0.714 127 K HN 0.184 nan 8.250 nan 0.000 0.440 128 F N 2.080 122.032 119.950 0.003 0.000 2.069 128 F HA -0.204 4.316 4.527 -0.011 0.000 0.298 128 F C 1.772 177.554 175.800 -0.029 0.000 1.113 128 F CA 1.461 59.449 58.000 -0.020 0.000 1.214 128 F CB -0.360 38.625 39.000 -0.025 0.000 0.978 128 F HN -0.106 nan 8.300 nan 0.000 0.474 129 L N -0.075 121.086 121.223 -0.103 0.000 2.131 129 L HA -0.190 4.141 4.340 -0.015 0.000 0.210 129 L C 2.761 179.522 176.870 -0.181 0.000 1.092 129 L CA 1.092 55.812 54.840 -0.199 0.000 0.759 129 L CB -1.238 40.831 42.059 0.017 0.000 0.903 129 L HN 0.291 nan 8.230 nan 0.000 0.435 130 A N -0.601 122.158 122.820 -0.102 0.000 1.930 130 A HA -0.153 4.158 4.320 -0.015 0.000 0.217 130 A C 2.508 179.996 177.584 -0.161 0.000 1.175 130 A CA 1.883 53.860 52.037 -0.100 0.000 0.627 130 A CB -0.444 18.527 19.000 -0.049 0.000 0.815 130 A HN 0.375 nan 8.150 nan 0.000 0.443 131 S N -0.293 115.295 115.700 -0.186 0.000 2.368 131 S HA -0.115 4.346 4.470 -0.015 0.000 0.224 131 S C 1.894 176.326 174.600 -0.280 0.000 1.029 131 S CA 1.371 59.452 58.200 -0.198 0.000 0.988 131 S CB -0.497 62.612 63.200 -0.153 0.000 0.838 131 S HN 0.337 nan 8.310 nan 0.000 0.462 132 V N 1.931 121.591 119.914 -0.423 0.000 2.295 132 V HA -0.179 3.932 4.120 -0.015 0.000 0.246 132 V C 2.474 178.378 176.094 -0.317 0.000 1.049 132 V CA 1.944 64.000 62.300 -0.406 0.000 1.024 132 V CB -1.019 30.481 31.823 -0.539 0.000 0.648 132 V HN 0.426 nan 8.190 nan 0.000 0.447 133 S N -0.308 115.220 115.700 -0.287 0.000 2.370 133 S HA -0.237 4.224 4.470 -0.015 0.000 0.226 133 S C 2.085 176.400 174.600 -0.475 0.000 1.033 133 S CA 2.077 60.062 58.200 -0.360 0.000 1.011 133 S CB -0.493 62.591 63.200 -0.194 0.000 0.852 133 S HN 0.698 nan 8.310 nan 0.000 0.457 134 T N 2.039 116.396 114.554 -0.328 0.000 2.684 134 T HA -0.075 4.266 4.350 -0.015 0.000 0.267 134 T C 1.945 176.475 174.700 -0.284 0.000 1.036 134 T CA 1.343 63.270 62.100 -0.288 0.000 1.148 134 T CB -0.468 68.285 68.868 -0.192 0.000 0.863 134 T HN 0.186 nan 8.240 nan 0.000 0.436 135 V N 1.637 121.401 119.914 -0.250 0.000 2.295 135 V HA -0.113 3.998 4.120 -0.015 0.000 0.246 135 V C 2.483 178.437 176.094 -0.233 0.000 1.049 135 V CA 1.456 63.636 62.300 -0.199 0.000 1.024 135 V CB -0.658 31.068 31.823 -0.161 0.000 0.648 135 V HN 0.464 nan 8.190 nan 0.000 0.447 136 L N -0.504 120.517 121.223 -0.336 0.000 2.353 136 L HA -0.145 4.186 4.340 -0.015 0.000 0.220 136 L C 2.149 178.793 176.870 -0.376 0.000 1.133 136 L CA 1.597 56.218 54.840 -0.365 0.000 0.798 136 L CB -0.513 41.241 42.059 -0.509 0.000 0.922 136 L HN 0.363 nan 8.230 nan 0.000 0.445 137 T N -2.341 111.900 114.554 -0.522 0.000 3.044 137 T HA 0.054 4.395 4.350 -0.015 0.000 0.260 137 T C 1.824 176.348 174.700 -0.294 0.000 1.019 137 T CA 0.114 61.818 62.100 -0.660 0.000 0.921 137 T CB 0.373 68.632 68.868 -1.015 0.000 1.053 137 T HN 0.097 nan 8.240 nan 0.000 0.533 138 S N 1.533 117.130 115.700 -0.173 0.000 2.387 138 S HA -0.062 4.399 4.470 -0.015 0.000 0.230 138 S C 1.548 176.147 174.600 -0.002 0.000 1.035 138 S CA 1.322 59.470 58.200 -0.088 0.000 1.014 138 S CB -0.026 63.130 63.200 -0.074 0.000 0.836 138 S HN 0.470 nan 8.310 nan 0.000 0.466 139 K N -0.586 119.846 120.400 0.054 0.000 2.440 139 K HA 0.196 4.507 4.320 -0.015 0.000 0.206 139 K C 0.490 177.131 176.600 0.069 0.000 1.025 139 K CA -0.178 56.148 56.287 0.065 0.000 1.135 139 K CB 0.208 32.732 32.500 0.041 0.000 0.856 139 K HN 0.261 nan 8.250 nan 0.000 0.502 140 Y N 1.854 122.087 120.300 -0.111 0.000 2.224 140 Y HA -0.171 4.376 4.550 -0.005 0.000 0.289 140 Y C 1.064 176.950 175.900 -0.023 0.000 1.146 140 Y CA 0.982 59.025 58.100 -0.094 0.000 1.182 140 Y CB 0.121 38.535 38.460 -0.076 0.000 0.983 140 Y HN 0.134 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.584 120.500 0.140 0.000 2.786 141 R HA 0.000 4.331 4.340 -0.015 0.000 0.208 141 R CA 0.000 56.157 56.100 0.095 0.000 0.921 141 R CB 0.000 30.351 30.300 0.084 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535