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 1ye0_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.100 176.094 0.009 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 2 L N 4.932 126.168 121.223 0.021 0.000 2.410 2 L HA 0.483 4.827 4.340 0.006 0.000 0.273 2 L C 1.029 177.911 176.870 0.019 0.000 1.144 2 L CA 0.480 55.338 54.840 0.031 0.000 0.863 2 L CB 1.339 43.430 42.059 0.054 0.000 1.140 2 L HN 0.797 nan 8.230 nan 0.000 0.463 3 S N 3.082 118.791 115.700 0.014 0.000 2.645 3 S HA 0.400 4.874 4.470 0.006 0.000 0.266 3 S C -1.881 172.723 174.600 0.007 0.000 1.258 3 S CA -1.195 57.010 58.200 0.008 0.000 0.990 3 S CB 1.171 64.374 63.200 0.004 0.000 0.967 3 S HN 0.401 nan 8.310 nan 0.000 0.556 4 P HA 0.103 nan 4.420 nan 0.000 0.221 4 P C 1.295 178.593 177.300 -0.003 0.000 1.150 4 P CA 1.388 64.487 63.100 -0.001 0.000 0.800 4 P CB -0.183 31.516 31.700 -0.002 0.000 0.787 5 A N -0.270 122.548 122.820 -0.002 0.000 1.898 5 A HA -0.158 4.165 4.320 0.006 0.000 0.214 5 A C 2.027 179.608 177.584 -0.004 0.000 1.183 5 A CA 1.554 53.588 52.037 -0.004 0.000 0.622 5 A CB -1.311 17.687 19.000 -0.004 0.000 0.824 5 A HN 0.035 nan 8.150 nan 0.000 0.444 6 D N 0.274 120.675 120.400 0.001 0.000 2.137 6 D HA -0.190 4.454 4.640 0.006 0.000 0.189 6 D C 1.835 178.130 176.300 -0.008 0.000 0.998 6 D CA 1.683 55.687 54.000 0.007 0.000 0.839 6 D CB -0.328 40.485 40.800 0.023 0.000 0.962 6 D HN 0.455 nan 8.370 nan 0.000 0.446 7 K N -0.235 120.159 120.400 -0.010 0.000 2.160 7 K HA -0.109 4.214 4.320 0.006 0.000 0.206 7 K C 2.113 178.684 176.600 -0.048 0.000 1.047 7 K CA 1.193 57.460 56.287 -0.033 0.000 0.930 7 K CB -0.160 32.329 32.500 -0.018 0.000 0.720 7 K HN 0.116 nan 8.250 nan 0.000 0.450 8 T N 0.937 115.474 114.554 -0.027 0.000 2.896 8 T HA -0.016 4.337 4.350 0.006 0.000 0.263 8 T C 1.517 176.206 174.700 -0.017 0.000 1.050 8 T CA 0.752 62.839 62.100 -0.021 0.000 1.140 8 T CB -0.069 68.792 68.868 -0.011 0.000 0.877 8 T HN 0.183 nan 8.240 nan 0.000 0.457 9 N N 1.077 119.768 118.700 -0.015 0.000 2.188 9 N HA -0.037 4.707 4.740 0.006 0.000 0.184 9 N C 1.937 177.443 175.510 -0.007 0.000 1.018 9 N CA 0.673 53.722 53.050 -0.002 0.000 0.858 9 N CB -0.545 37.943 38.487 0.002 0.000 0.989 9 N HN 0.191 nan 8.380 nan 0.000 0.426 10 V N 1.936 121.812 119.914 -0.063 0.000 2.237 10 V HA -0.220 3.903 4.120 0.006 0.000 0.245 10 V C 2.210 178.257 176.094 -0.078 0.000 1.046 10 V CA 1.512 63.724 62.300 -0.146 0.000 1.007 10 V CB -0.439 31.139 31.823 -0.409 0.000 0.638 10 V HN 0.284 nan 8.190 nan 0.000 0.445 11 K N 0.202 120.550 120.400 -0.087 0.000 2.107 11 K HA -0.289 4.035 4.320 0.006 0.000 0.211 11 K C 2.252 178.882 176.600 0.051 0.000 1.049 11 K CA 1.813 58.090 56.287 -0.018 0.000 0.927 11 K CB -0.535 31.948 32.500 -0.028 0.000 0.714 11 K HN 0.512 nan 8.250 nan 0.000 0.452 12 A N 1.438 124.281 122.820 0.038 0.000 1.845 12 A HA -0.134 4.189 4.320 0.006 0.000 0.215 12 A C 2.428 180.065 177.584 0.088 0.000 1.195 12 A CA 1.990 54.059 52.037 0.053 0.000 0.616 12 A CB -0.884 18.139 19.000 0.038 0.000 0.832 12 A HN 0.361 nan 8.150 nan 0.000 0.443 13 A N -1.639 121.249 122.820 0.114 0.000 1.883 13 A HA -0.211 4.113 4.320 0.006 0.000 0.217 13 A C 2.182 179.882 177.584 0.194 0.000 1.186 13 A CA 1.426 53.557 52.037 0.157 0.000 0.624 13 A CB -0.965 18.152 19.000 0.196 0.000 0.822 13 A HN 0.820 nan 8.150 nan 0.000 0.444 14 W N 0.436 121.738 121.300 0.004 0.000 2.354 14 W HA -0.157 4.507 4.660 0.007 0.000 0.315 14 W C 2.319 178.849 176.519 0.018 0.000 1.206 14 W CA 1.520 58.874 57.345 0.015 0.000 1.290 14 W CB -0.594 28.843 29.460 -0.039 0.000 1.152 14 W HN 0.431 nan 8.180 nan 0.000 0.489 15 G N 0.906 109.794 108.800 0.147 0.000 2.547 15 G HA2 -0.334 3.629 3.960 0.006 0.000 0.221 15 G HA3 -0.334 3.629 3.960 0.006 0.000 0.221 15 G C 1.568 176.455 174.900 -0.022 0.000 1.140 15 G CA 1.132 46.259 45.100 0.045 0.000 0.760 15 G HN 0.124 nan 8.290 nan 0.000 0.583 16 K N 0.023 120.420 120.400 -0.005 0.000 2.288 16 K HA 0.089 4.412 4.320 0.006 0.000 0.201 16 K C 2.588 179.164 176.600 -0.040 0.000 1.048 16 K CA 0.456 56.739 56.287 -0.007 0.000 0.956 16 K CB -0.188 32.334 32.500 0.037 0.000 0.746 16 K HN 0.338 nan 8.250 nan 0.000 0.461 17 V N 0.540 120.374 119.914 -0.133 0.000 2.626 17 V HA -0.145 3.979 4.120 0.006 0.000 0.252 17 V C 1.988 177.874 176.094 -0.347 0.000 1.067 17 V CA 1.421 63.578 62.300 -0.238 0.000 1.081 17 V CB -1.140 30.321 31.823 -0.605 0.000 0.686 17 V HN 0.495 nan 8.190 nan 0.000 0.468 18 G N 1.002 109.623 108.800 -0.299 0.000 2.690 18 G HA2 -0.449 3.514 3.960 0.006 0.000 0.362 18 G HA3 -0.449 3.514 3.960 0.006 0.000 0.362 18 G C 1.191 175.896 174.900 -0.324 0.000 1.132 18 G CA 1.495 46.445 45.100 -0.250 0.000 0.922 18 G HN 1.104 nan 8.290 nan 0.000 0.595 19 A N -0.996 121.568 122.820 -0.427 0.000 2.275 19 A HA 0.405 4.728 4.320 0.006 0.000 0.212 19 A C 1.471 178.690 177.584 -0.607 0.000 1.201 19 A CA 1.163 52.922 52.037 -0.463 0.000 0.843 19 A CB -0.113 18.636 19.000 -0.420 0.000 0.873 19 A HN 0.663 nan 8.150 nan 0.000 0.492 20 H N -0.752 118.023 119.070 -0.492 0.000 2.520 20 H HA 0.371 4.931 4.556 0.006 0.000 0.284 20 H C 2.067 176.842 175.328 -0.922 0.000 1.037 20 H CA 0.328 55.907 56.048 -0.781 0.000 1.168 20 H CB -0.219 28.821 29.762 -1.204 0.000 1.497 20 H HN 0.505 nan 8.280 nan 0.000 0.547 21 A N 1.157 123.671 122.820 -0.510 0.000 1.882 21 A HA -0.266 4.057 4.320 0.006 0.000 0.220 21 A C 2.733 180.213 177.584 -0.174 0.000 1.253 21 A CA 2.312 54.147 52.037 -0.337 0.000 0.664 21 A CB -1.279 17.644 19.000 -0.129 0.000 0.838 21 A HN 0.488 nan 8.150 nan 0.000 0.460 22 G N -0.830 107.893 108.800 -0.129 0.000 2.459 22 G HA2 -0.225 3.739 3.960 0.006 0.000 0.217 22 G HA3 -0.225 3.739 3.960 0.006 0.000 0.217 22 G C 1.366 176.247 174.900 -0.031 0.000 1.183 22 G CA 1.063 46.136 45.100 -0.044 0.000 0.776 22 G HN 0.716 nan 8.290 nan 0.000 0.552 23 E N -0.208 119.935 120.200 -0.094 0.000 2.086 23 E HA -0.233 4.120 4.350 0.006 0.000 0.200 23 E C 2.317 178.986 176.600 0.115 0.000 1.012 23 E CA 1.407 57.787 56.400 -0.033 0.000 0.812 23 E CB -0.340 29.288 29.700 -0.120 0.000 0.743 23 E HN 0.510 nan 8.360 nan 0.000 0.453 24 Y N 0.655 120.886 120.300 -0.115 0.000 2.114 24 Y HA -0.104 4.449 4.550 0.006 0.000 0.284 24 Y C 2.755 178.648 175.900 -0.012 0.000 1.143 24 Y CA 0.991 59.033 58.100 -0.097 0.000 1.135 24 Y CB -1.459 36.912 38.460 -0.148 0.000 0.980 24 Y HN 0.094 nan 8.280 nan 0.000 0.499 25 G N -0.130 108.782 108.800 0.186 0.000 2.529 25 G HA2 -0.297 3.667 3.960 0.006 0.000 0.219 25 G HA3 -0.297 3.667 3.960 0.006 0.000 0.219 25 G C 1.982 176.930 174.900 0.081 0.000 1.177 25 G CA 1.876 47.053 45.100 0.127 0.000 0.773 25 G HN 0.496 nan 8.290 nan 0.000 0.573 26 A N 0.345 123.215 122.820 0.083 0.000 1.873 26 A HA -0.005 4.319 4.320 0.006 0.000 0.215 26 A C 2.172 179.803 177.584 0.078 0.000 1.186 26 A CA 2.002 54.090 52.037 0.083 0.000 0.616 26 A CB -0.534 18.518 19.000 0.086 0.000 0.823 26 A HN 0.472 nan 8.150 nan 0.000 0.442 27 E N -0.224 120.033 120.200 0.096 0.000 2.085 27 E HA -0.189 4.164 4.350 0.006 0.000 0.194 27 E C 2.206 178.818 176.600 0.019 0.000 0.994 27 E CA 1.088 57.537 56.400 0.082 0.000 0.801 27 E CB -0.243 29.529 29.700 0.120 0.000 0.743 27 E HN 0.564 nan 8.360 nan 0.000 0.453 28 A N 1.047 123.877 122.820 0.015 0.000 1.851 28 A HA -0.200 4.123 4.320 0.006 0.000 0.216 28 A C 2.216 179.735 177.584 -0.109 0.000 1.195 28 A CA 1.434 53.453 52.037 -0.030 0.000 0.622 28 A CB -0.883 18.121 19.000 0.007 0.000 0.831 28 A HN 0.289 nan 8.150 nan 0.000 0.444 29 L N -0.873 120.256 121.223 -0.156 0.000 2.043 29 L HA -0.265 4.078 4.340 0.006 0.000 0.212 29 L C 2.696 179.268 176.870 -0.497 0.000 1.075 29 L CA 2.039 56.620 54.840 -0.433 0.000 0.752 29 L CB -0.557 41.325 42.059 -0.295 0.000 0.891 29 L HN 0.625 nan 8.230 nan 0.000 0.432 30 E N 0.288 120.414 120.200 -0.123 0.000 2.051 30 E HA -0.241 4.112 4.350 0.006 0.000 0.192 30 E C 2.368 178.941 176.600 -0.044 0.000 0.991 30 E CA 1.152 57.562 56.400 0.017 0.000 0.799 30 E CB 0.060 29.815 29.700 0.090 0.000 0.748 30 E HN 0.310 nan 8.360 nan 0.000 0.449 31 R N -0.036 120.421 120.500 -0.071 0.000 2.117 31 R HA -0.181 4.162 4.340 0.006 0.000 0.243 31 R C 2.529 178.792 176.300 -0.061 0.000 1.143 31 R CA 1.891 57.948 56.100 -0.071 0.000 0.968 31 R CB -0.338 29.918 30.300 -0.074 0.000 0.863 31 R HN 0.372 nan 8.270 nan 0.000 0.444 32 M N -0.148 119.390 119.600 -0.104 0.000 2.099 32 M HA -0.151 4.333 4.480 0.006 0.000 0.262 32 M C 1.368 177.705 176.300 0.061 0.000 1.067 32 M CA 1.738 57.035 55.300 -0.005 0.000 1.124 32 M CB -0.037 32.475 32.600 -0.146 0.000 1.353 32 M HN 0.001 nan 8.290 nan 0.000 0.410 33 F N 0.682 120.676 119.950 0.074 0.000 2.161 33 F HA -0.177 4.353 4.527 0.005 0.000 0.300 33 F C 2.193 178.009 175.800 0.027 0.000 1.089 33 F CA 1.188 59.221 58.000 0.055 0.000 1.282 33 F CB -1.083 37.919 39.000 0.004 0.000 1.010 33 F HN 0.182 nan 8.300 nan 0.000 0.485 34 L N -1.279 120.033 121.223 0.148 0.000 2.068 34 L HA -0.151 4.193 4.340 0.006 0.000 0.204 34 L C 2.359 179.186 176.870 -0.073 0.000 1.076 34 L CA 1.247 56.106 54.840 0.033 0.000 0.753 34 L CB -0.478 41.572 42.059 -0.015 0.000 0.910 34 L HN 0.053 nan 8.230 nan 0.000 0.439 35 S N -0.847 114.734 115.700 -0.197 0.000 2.406 35 S HA 0.035 4.508 4.470 0.006 0.000 0.224 35 S C 0.411 174.588 174.600 -0.704 0.000 1.030 35 S CA 0.610 58.493 58.200 -0.529 0.000 0.958 35 S CB 0.019 62.744 63.200 -0.791 0.000 0.811 35 S HN 0.203 nan 8.310 nan 0.000 0.489 36 F N 1.837 121.836 119.950 0.082 0.000 2.449 36 F HA 0.370 4.901 4.527 0.006 0.000 0.344 36 F C -1.973 173.905 175.800 0.130 0.000 1.180 36 F CA -2.273 55.782 58.000 0.092 0.000 1.209 36 F CB 1.105 40.157 39.000 0.086 0.000 1.440 36 F HN -0.016 nan 8.300 nan 0.000 0.526 37 P HA -0.180 nan 4.420 nan 0.000 0.221 37 P C 1.666 179.084 177.300 0.196 0.000 1.145 37 P CA 1.508 64.718 63.100 0.184 0.000 0.795 37 P CB -0.236 31.526 31.700 0.103 0.000 0.775 38 T N -2.446 112.227 114.554 0.197 0.000 2.849 38 T HA -0.161 4.193 4.350 0.006 0.000 0.270 38 T C 1.713 176.544 174.700 0.218 0.000 1.066 38 T CA 2.067 64.265 62.100 0.162 0.000 1.130 38 T CB -1.899 67.054 68.868 0.141 0.000 0.864 38 T HN 0.269 nan 8.240 nan 0.000 0.481 39 T N 0.086 114.840 114.554 0.334 0.000 3.007 39 T HA 0.030 4.383 4.350 0.006 0.000 0.270 39 T C 1.746 176.801 174.700 0.593 0.000 1.107 39 T CA 0.634 63.025 62.100 0.485 0.000 1.118 39 T CB -0.476 68.680 68.868 0.480 0.000 0.889 39 T HN 0.468 nan 8.240 nan 0.000 0.506 40 K N 1.396 122.034 120.400 0.398 0.000 2.280 40 K HA -0.077 4.247 4.320 0.006 0.000 0.202 40 K C 2.546 179.235 176.600 0.148 0.000 1.047 40 K CA 1.630 58.035 56.287 0.196 0.000 0.942 40 K CB -0.552 31.962 32.500 0.022 0.000 0.739 40 K HN 0.699 nan 8.250 nan 0.000 0.457 41 T N -1.815 112.764 114.554 0.042 0.000 3.051 41 T HA -0.133 4.221 4.350 0.006 0.000 0.269 41 T C 1.336 175.864 174.700 -0.287 0.000 1.127 41 T CA 0.797 62.806 62.100 -0.151 0.000 1.107 41 T CB -0.282 68.422 68.868 -0.273 0.000 0.898 41 T HN 0.171 nan 8.240 nan 0.000 0.517 42 Y N 0.230 120.529 120.300 -0.001 0.000 2.466 42 Y HA 0.443 4.997 4.550 0.007 0.000 0.272 42 Y C 0.134 175.713 175.900 -0.535 0.000 1.169 42 Y CA -1.180 56.746 58.100 -0.290 0.000 1.285 42 Y CB 0.074 38.257 38.460 -0.461 0.000 1.078 42 Y HN 0.250 nan 8.280 nan 0.000 0.523 43 F N -0.170 119.747 119.950 -0.055 0.000 2.541 43 F HA 0.330 4.861 4.527 0.006 0.000 0.368 43 F C -1.959 173.732 175.800 -0.181 0.000 1.530 43 F CA -1.920 55.897 58.000 -0.305 0.000 1.102 43 F CB 0.742 39.377 39.000 -0.609 0.000 1.382 43 F HN -0.153 nan 8.300 nan 0.000 0.541 44 P HA -0.160 nan 4.420 nan 0.000 0.223 44 P C 1.006 178.421 177.300 0.192 0.000 1.151 44 P CA 1.502 64.682 63.100 0.134 0.000 0.787 44 P CB -0.097 31.664 31.700 0.102 0.000 0.788 45 H N -2.533 116.603 119.070 0.111 0.000 2.524 45 H HA 0.284 4.844 4.556 0.005 0.000 0.280 45 H C -0.001 175.537 175.328 0.349 0.000 1.018 45 H CA -0.782 55.369 56.048 0.172 0.000 1.165 45 H CB -1.207 28.646 29.762 0.153 0.000 1.411 45 H HN 0.125 nan 8.280 nan 0.000 0.569 46 F N 1.406 121.204 119.950 -0.253 0.000 2.458 46 F HA 0.159 4.689 4.527 0.005 0.000 0.330 46 F C 0.311 176.027 175.800 -0.140 0.000 1.082 46 F CA -1.423 56.440 58.000 -0.229 0.000 0.995 46 F CB 1.739 40.575 39.000 -0.273 0.000 1.170 46 F HN 0.002 nan 8.300 nan 0.000 0.478 47 D N 4.072 124.448 120.400 -0.039 0.000 2.453 47 D HA 0.141 4.784 4.640 0.006 0.000 0.223 47 D C 0.365 176.639 176.300 -0.043 0.000 1.183 47 D CA 0.178 54.149 54.000 -0.048 0.000 0.933 47 D CB 0.289 41.041 40.800 -0.080 0.000 1.038 47 D HN 0.460 nan 8.370 nan 0.000 0.513 48 L N 1.988 123.185 121.223 -0.044 0.000 2.591 48 L HA 0.075 4.418 4.340 0.006 0.000 0.228 48 L C 0.846 177.716 176.870 -0.001 0.000 1.133 48 L CA -0.215 54.579 54.840 -0.076 0.000 0.880 48 L CB -0.452 41.462 42.059 -0.242 0.000 1.033 48 L HN 0.237 nan 8.230 nan 0.000 0.450 49 S N -1.124 114.582 115.700 0.010 0.000 2.559 49 S HA -0.077 4.397 4.470 0.006 0.000 0.282 49 S C 0.150 174.807 174.600 0.096 0.000 1.336 49 S CA -0.458 57.769 58.200 0.046 0.000 1.037 49 S CB 0.223 63.436 63.200 0.021 0.000 0.853 49 S HN 0.227 nan 8.310 nan 0.000 0.523 50 H N 1.105 120.184 119.070 0.015 0.000 3.034 50 H HA 0.344 4.903 4.556 0.006 0.000 0.324 50 H C 1.532 176.869 175.328 0.016 0.000 1.015 50 H CA 0.977 57.038 56.048 0.023 0.000 1.429 50 H CB -0.393 29.380 29.762 0.018 0.000 1.429 50 H HN 1.038 nan 8.280 nan 0.000 0.585 51 G N 3.464 112.065 108.800 -0.332 0.000 2.153 51 G HA2 -0.307 3.656 3.960 0.006 0.000 0.252 51 G HA3 -0.307 3.656 3.960 0.006 0.000 0.252 51 G C 0.504 175.323 174.900 -0.135 0.000 0.994 51 G CA 0.696 45.585 45.100 -0.351 0.000 0.698 51 G HN 0.980 nan 8.290 nan 0.000 0.521 52 S N -0.333 115.333 115.700 -0.057 0.000 2.568 52 S HA 0.551 5.024 4.470 0.006 0.000 0.282 52 S C 1.866 176.432 174.600 -0.057 0.000 1.338 52 S CA 0.649 58.817 58.200 -0.053 0.000 1.045 52 S CB 1.236 64.411 63.200 -0.041 0.000 0.873 52 S HN 1.717 nan 8.310 nan 0.000 0.516 53 A N 3.189 125.964 122.820 -0.075 0.000 2.066 53 A HA -0.017 4.307 4.320 0.006 0.000 0.218 53 A C 2.204 179.730 177.584 -0.097 0.000 1.157 53 A CA 1.219 53.214 52.037 -0.071 0.000 0.670 53 A CB -0.533 18.426 19.000 -0.069 0.000 0.804 53 A HN 0.945 nan 8.150 nan 0.000 0.453 54 Q N -0.747 118.943 119.800 -0.183 0.000 2.163 54 Q HA -0.036 4.308 4.340 0.006 0.000 0.198 54 Q C 2.082 177.996 176.000 -0.142 0.000 0.954 54 Q CA 1.228 56.821 55.803 -0.351 0.000 0.851 54 Q CB -0.138 28.107 28.738 -0.821 0.000 0.928 54 Q HN 0.491 nan 8.270 nan 0.000 0.459 55 V N 1.511 121.425 119.914 -0.000 0.000 2.237 55 V HA -0.295 3.829 4.120 0.006 0.000 0.245 55 V C 2.038 178.240 176.094 0.181 0.000 1.046 55 V CA 1.857 64.277 62.300 0.200 0.000 1.007 55 V CB -0.510 31.435 31.823 0.203 0.000 0.638 55 V HN 0.296 nan 8.190 nan 0.000 0.445 56 K N 0.355 120.811 120.400 0.094 0.000 2.000 56 K HA -0.217 4.106 4.320 0.006 0.000 0.218 56 K C 2.280 178.936 176.600 0.093 0.000 1.053 56 K CA 1.876 58.207 56.287 0.074 0.000 0.946 56 K CB -1.138 31.380 32.500 0.031 0.000 0.723 56 K HN 0.528 nan 8.250 nan 0.000 0.446 57 G N 0.942 109.787 108.800 0.074 0.000 2.606 57 G HA2 -0.367 3.597 3.960 0.006 0.000 0.221 57 G HA3 -0.367 3.597 3.960 0.006 0.000 0.221 57 G C 1.391 176.398 174.900 0.178 0.000 1.152 57 G CA 1.971 47.125 45.100 0.091 0.000 0.765 57 G HN 0.429 nan 8.290 nan 0.000 0.595 58 H N 0.802 119.955 119.070 0.137 0.000 2.470 58 H HA 0.122 4.681 4.556 0.005 0.000 0.289 58 H C 2.645 178.085 175.328 0.187 0.000 1.033 58 H CA 1.368 57.555 56.048 0.232 0.000 1.331 58 H CB -0.593 29.424 29.762 0.425 0.000 1.414 58 H HN 0.234 nan 8.280 nan 0.000 0.545 59 G N 0.682 109.532 108.800 0.083 0.000 2.491 59 G HA2 -0.387 3.577 3.960 0.006 0.000 0.218 59 G HA3 -0.387 3.577 3.960 0.006 0.000 0.218 59 G C 1.752 176.667 174.900 0.025 0.000 1.180 59 G CA 1.059 46.179 45.100 0.034 0.000 0.774 59 G HN 0.465 nan 8.290 nan 0.000 0.562 60 K N 0.503 120.930 120.400 0.045 0.000 1.991 60 K HA -0.120 4.204 4.320 0.006 0.000 0.212 60 K C 2.538 179.173 176.600 0.058 0.000 1.049 60 K CA 1.689 58.007 56.287 0.051 0.000 0.932 60 K CB -0.224 32.306 32.500 0.050 0.000 0.717 60 K HN 0.229 nan 8.250 nan 0.000 0.441 61 K N 0.087 120.520 120.400 0.055 0.000 2.059 61 K HA -0.186 4.138 4.320 0.006 0.000 0.212 61 K C 1.997 178.623 176.600 0.045 0.000 1.050 61 K CA 1.962 58.291 56.287 0.070 0.000 0.927 61 K CB -0.294 32.281 32.500 0.123 0.000 0.714 61 K HN 0.008 nan 8.250 nan 0.000 0.447 62 V N 0.835 120.728 119.914 -0.036 0.000 2.343 62 V HA -0.270 3.854 4.120 0.006 0.000 0.247 62 V C 2.251 178.403 176.094 0.097 0.000 1.051 62 V CA 2.069 64.367 62.300 -0.003 0.000 1.036 62 V CB -0.611 31.168 31.823 -0.073 0.000 0.654 62 V HN 0.431 nan 8.190 nan 0.000 0.451 63 A N -0.269 122.635 122.820 0.139 0.000 1.872 63 A HA -0.201 4.123 4.320 0.006 0.000 0.214 63 A C 1.984 179.727 177.584 0.265 0.000 1.187 63 A CA 1.759 53.959 52.037 0.271 0.000 0.614 63 A CB -0.632 18.501 19.000 0.221 0.000 0.826 63 A HN 0.506 nan 8.150 nan 0.000 0.442 64 D N 0.332 120.834 120.400 0.170 0.000 2.149 64 D HA -0.096 4.548 4.640 0.006 0.000 0.198 64 D C 2.144 178.528 176.300 0.141 0.000 0.990 64 D CA 1.520 55.613 54.000 0.154 0.000 0.839 64 D CB -0.394 40.471 40.800 0.109 0.000 0.948 64 D HN 0.427 nan 8.370 nan 0.000 0.460 65 A N 0.261 123.150 122.820 0.115 0.000 1.933 65 A HA -0.118 4.206 4.320 0.006 0.000 0.218 65 A C 2.343 179.962 177.584 0.059 0.000 1.175 65 A CA 0.891 52.977 52.037 0.083 0.000 0.628 65 A CB -0.612 18.432 19.000 0.072 0.000 0.814 65 A HN 0.221 nan 8.150 nan 0.000 0.444 66 L N -1.051 120.208 121.223 0.060 0.000 2.044 66 L HA -0.118 4.225 4.340 0.006 0.000 0.205 66 L C 2.778 179.554 176.870 -0.157 0.000 1.075 66 L CA 1.635 56.430 54.840 -0.076 0.000 0.747 66 L CB -0.959 40.986 42.059 -0.190 0.000 0.903 66 L HN 0.324 nan 8.230 nan 0.000 0.435 67 T N -0.492 114.094 114.554 0.053 0.000 2.737 67 T HA -0.254 4.099 4.350 0.006 0.000 0.269 67 T C 1.639 176.393 174.700 0.090 0.000 1.040 67 T CA 2.058 64.245 62.100 0.145 0.000 1.142 67 T CB -0.413 68.675 68.868 0.366 0.000 0.861 67 T HN 0.298 nan 8.240 nan 0.000 0.456 68 N N 0.895 119.664 118.700 0.114 0.000 2.270 68 N HA 0.056 4.799 4.740 0.006 0.000 0.181 68 N C 1.878 177.499 175.510 0.186 0.000 1.016 68 N CA 1.033 54.187 53.050 0.172 0.000 0.870 68 N CB -0.325 38.232 38.487 0.117 0.000 0.979 68 N HN 0.361 nan 8.380 nan 0.000 0.431 69 A N -0.037 122.843 122.820 0.101 0.000 1.877 69 A HA -0.064 4.260 4.320 0.006 0.000 0.216 69 A C 2.308 179.977 177.584 0.142 0.000 1.186 69 A CA 1.534 53.647 52.037 0.127 0.000 0.620 69 A CB -0.938 18.130 19.000 0.113 0.000 0.822 69 A HN 0.160 nan 8.150 nan 0.000 0.443 70 V N -0.134 119.785 119.914 0.008 0.000 2.392 70 V HA -0.249 3.874 4.120 0.006 0.000 0.249 70 V C 2.931 178.990 176.094 -0.059 0.000 1.059 70 V CA 1.973 64.188 62.300 -0.142 0.000 1.051 70 V CB -1.116 30.523 31.823 -0.307 0.000 0.658 70 V HN 0.608 nan 8.190 nan 0.000 0.455 71 A N -1.322 121.491 122.820 -0.012 0.000 2.119 71 A HA -0.098 4.225 4.320 0.006 0.000 0.216 71 A C 1.499 178.926 177.584 -0.262 0.000 1.152 71 A CA 1.049 53.023 52.037 -0.104 0.000 0.708 71 A CB -0.495 18.456 19.000 -0.082 0.000 0.805 71 A HN 0.727 nan 8.150 nan 0.000 0.460 72 H N -2.036 117.042 119.070 0.013 0.000 2.492 72 H HA 0.266 4.829 4.556 0.011 0.000 0.264 72 H C 1.235 176.578 175.328 0.025 0.000 1.150 72 H CA 0.155 56.214 56.048 0.017 0.000 0.962 72 H CB 0.549 30.323 29.762 0.019 0.000 1.766 72 H HN 0.120 nan 8.280 nan 0.000 0.589 73 V N 0.313 120.271 119.914 0.074 0.000 2.370 73 V HA -0.289 3.835 4.120 0.006 0.000 0.252 73 V C 1.424 177.559 176.094 0.070 0.000 1.068 73 V CA 2.330 64.676 62.300 0.078 0.000 1.061 73 V CB 0.042 31.875 31.823 0.017 0.000 0.656 73 V HN 0.588 nan 8.190 nan 0.000 0.455 74 D N -0.812 119.617 120.400 0.048 0.000 2.355 74 D HA -0.004 4.640 4.640 0.006 0.000 0.218 74 D C 0.643 176.971 176.300 0.046 0.000 1.004 74 D CA 1.080 55.103 54.000 0.038 0.000 0.880 74 D CB 0.233 41.047 40.800 0.023 0.000 0.911 74 D HN 0.655 nan 8.370 nan 0.000 0.528 75 D N -0.311 120.131 120.400 0.069 0.000 3.078 75 D HA 0.098 4.742 4.640 0.006 0.000 0.363 75 D C 1.419 177.756 176.300 0.062 0.000 1.391 75 D CA -0.101 53.937 54.000 0.063 0.000 0.754 75 D CB 0.026 40.874 40.800 0.081 0.000 1.238 75 D HN -0.185 nan 8.370 nan 0.000 0.500 76 M N 0.058 119.688 119.600 0.050 0.000 2.080 76 M HA -0.022 4.462 4.480 0.006 0.000 0.260 76 M C -0.746 175.552 176.300 -0.003 0.000 1.068 76 M CA 1.644 56.962 55.300 0.030 0.000 1.109 76 M CB -1.366 31.242 32.600 0.012 0.000 1.342 76 M HN 0.095 nan 8.290 nan 0.000 0.405 77 P HA -0.142 nan 4.420 nan 0.000 0.219 77 P C 0.432 177.724 177.300 -0.014 0.000 1.144 77 P CA 1.414 64.503 63.100 -0.019 0.000 0.806 77 P CB -0.198 31.494 31.700 -0.014 0.000 0.771 78 N N -1.369 117.324 118.700 -0.011 0.000 2.439 78 N HA 0.068 4.811 4.740 0.006 0.000 0.176 78 N C 1.636 177.117 175.510 -0.048 0.000 1.029 78 N CA 0.877 53.916 53.050 -0.019 0.000 0.886 78 N CB -0.840 37.641 38.487 -0.010 0.000 1.057 78 N HN -0.039 nan 8.380 nan 0.000 0.437 79 A N 0.053 122.832 122.820 -0.069 0.000 2.066 79 A HA 0.087 4.410 4.320 0.006 0.000 0.218 79 A C 1.477 179.012 177.584 -0.082 0.000 1.157 79 A CA 0.899 52.851 52.037 -0.143 0.000 0.670 79 A CB -0.274 18.610 19.000 -0.192 0.000 0.804 79 A HN 0.229 nan 8.150 nan 0.000 0.453 80 L N -0.324 120.873 121.223 -0.043 0.000 2.808 80 L HA 0.045 4.389 4.340 0.006 0.000 0.246 80 L C 2.360 179.224 176.870 -0.010 0.000 1.153 80 L CA 0.689 55.514 54.840 -0.025 0.000 0.956 80 L CB 0.097 42.135 42.059 -0.035 0.000 1.270 80 L HN 0.509 nan 8.230 nan 0.000 0.528 81 S N 1.210 116.903 115.700 -0.011 0.000 2.365 81 S HA -0.291 4.183 4.470 0.006 0.000 0.225 81 S C 2.151 176.766 174.600 0.025 0.000 1.039 81 S CA 1.440 59.642 58.200 0.004 0.000 1.033 81 S CB -0.210 62.992 63.200 0.003 0.000 0.887 81 S HN 0.383 nan 8.310 nan 0.000 0.447 82 A N 1.796 124.632 122.820 0.027 0.000 1.865 82 A HA 0.054 4.377 4.320 0.006 0.000 0.217 82 A C 2.308 179.933 177.584 0.068 0.000 1.191 82 A CA 1.699 53.763 52.037 0.046 0.000 0.623 82 A CB -1.127 17.898 19.000 0.040 0.000 0.826 82 A HN 0.517 nan 8.150 nan 0.000 0.444 83 L N 0.153 121.422 121.223 0.076 0.000 2.043 83 L HA -0.188 4.156 4.340 0.006 0.000 0.212 83 L C 2.818 179.780 176.870 0.154 0.000 1.075 83 L CA 2.262 57.186 54.840 0.139 0.000 0.752 83 L CB -0.590 41.537 42.059 0.114 0.000 0.891 83 L HN 0.366 nan 8.230 nan 0.000 0.432 84 S N -0.713 115.026 115.700 0.064 0.000 2.353 84 S HA -0.202 4.271 4.470 0.006 0.000 0.222 84 S C 1.621 176.212 174.600 -0.015 0.000 1.035 84 S CA 1.434 59.652 58.200 0.029 0.000 1.025 84 S CB -0.407 62.789 63.200 -0.007 0.000 0.902 84 S HN 0.506 nan 8.310 nan 0.000 0.440 85 D N 1.080 121.487 120.400 0.011 0.000 2.123 85 D HA -0.083 4.561 4.640 0.006 0.000 0.196 85 D C 1.922 178.217 176.300 -0.009 0.000 0.992 85 D CA 0.630 54.649 54.000 0.031 0.000 0.833 85 D CB -0.430 40.481 40.800 0.184 0.000 0.954 85 D HN 0.192 nan 8.370 nan 0.000 0.455 86 L N 0.701 121.952 121.223 0.046 0.000 1.943 86 L HA -0.210 4.134 4.340 0.006 0.000 0.215 86 L C 2.143 178.992 176.870 -0.035 0.000 1.074 86 L CA 1.945 56.798 54.840 0.021 0.000 0.759 86 L CB -0.736 41.351 42.059 0.046 0.000 0.888 86 L HN 0.039 nan 8.230 nan 0.000 0.433 87 H N -1.050 118.018 119.070 -0.004 0.000 2.518 87 H HA -0.047 4.511 4.556 0.004 0.000 0.292 87 H C 1.835 177.125 175.328 -0.064 0.000 1.068 87 H CA 1.241 57.316 56.048 0.044 0.000 1.275 87 H CB -0.127 29.757 29.762 0.203 0.000 1.375 87 H HN 0.530 nan 8.280 nan 0.000 0.563 88 A N -0.717 121.972 122.820 -0.219 0.000 1.993 88 A HA 0.016 4.339 4.320 0.006 0.000 0.207 88 A C 1.422 178.651 177.584 -0.592 0.000 1.224 88 A CA 0.364 51.939 52.037 -0.769 0.000 0.749 88 A CB 0.182 18.688 19.000 -0.824 0.000 0.884 88 A HN 0.365 nan 8.150 nan 0.000 0.467 89 H N -0.747 118.216 119.070 -0.179 0.000 2.547 89 H HA 0.170 4.728 4.556 0.003 0.000 0.272 89 H C 1.709 176.971 175.328 -0.109 0.000 0.971 89 H CA 1.362 57.328 56.048 -0.136 0.000 1.245 89 H CB 0.420 30.133 29.762 -0.082 0.000 1.440 89 H HN 0.566 nan 8.280 nan 0.000 0.540 90 K N 0.295 120.682 120.400 -0.022 0.000 2.313 90 K HA 0.013 4.336 4.320 0.006 0.000 0.215 90 K C 1.541 178.095 176.600 -0.077 0.000 1.109 90 K CA 0.010 56.273 56.287 -0.040 0.000 0.895 90 K CB 0.381 32.859 32.500 -0.037 0.000 1.234 90 K HN -0.094 nan 8.250 nan 0.000 0.463 91 L N 1.884 123.036 121.223 -0.118 0.000 2.109 91 L HA 0.073 4.416 4.340 0.006 0.000 0.207 91 L C 0.424 177.267 176.870 -0.046 0.000 1.086 91 L CA 1.325 56.091 54.840 -0.123 0.000 0.760 91 L CB -1.054 40.853 42.059 -0.252 0.000 0.910 91 L HN 0.322 nan 8.230 nan 0.000 0.437 92 R N -0.709 119.750 120.500 -0.069 0.000 3.205 92 R HA -0.133 4.210 4.340 0.006 0.000 0.249 92 R C -0.550 175.837 176.300 0.144 0.000 0.937 92 R CA -0.098 55.968 56.100 -0.055 0.000 0.641 92 R CB -2.351 27.918 30.300 -0.052 0.000 1.114 92 R HN 0.074 nan 8.270 nan 0.000 0.451 93 V N 1.354 121.393 119.914 0.209 0.000 2.498 93 V HA 0.053 4.176 4.120 0.006 0.000 0.279 93 V C 1.055 177.315 176.094 0.276 0.000 1.048 93 V CA -0.336 61.982 62.300 0.031 0.000 0.967 93 V CB 1.513 33.246 31.823 -0.149 0.000 0.988 93 V HN 0.243 nan 8.190 nan 0.000 0.473 94 D N 6.756 127.279 120.400 0.205 0.000 2.417 94 D HA 0.088 4.731 4.640 0.006 0.000 0.250 94 D C -1.689 174.720 176.300 0.182 0.000 1.166 94 D CA -1.323 52.812 54.000 0.226 0.000 0.881 94 D CB 1.988 42.924 40.800 0.226 0.000 1.164 94 D HN 0.270 nan 8.370 nan 0.000 0.467 95 P HA -0.131 nan 4.420 nan 0.000 0.224 95 P C 1.357 178.737 177.300 0.134 0.000 1.142 95 P CA 0.396 63.513 63.100 0.029 0.000 0.778 95 P CB 0.355 31.918 31.700 -0.229 0.000 0.764 96 V N -0.615 119.354 119.914 0.091 0.000 2.488 96 V HA -0.189 3.935 4.120 0.006 0.000 0.246 96 V C 1.736 177.848 176.094 0.029 0.000 1.046 96 V CA 1.785 64.110 62.300 0.042 0.000 1.053 96 V CB -1.330 30.503 31.823 0.017 0.000 0.679 96 V HN 0.150 nan 8.190 nan 0.000 0.458 97 N N 0.015 118.734 118.700 0.032 0.000 2.430 97 N HA -0.140 4.603 4.740 0.006 0.000 0.186 97 N C 1.541 176.957 175.510 -0.157 0.000 1.032 97 N CA 1.117 54.126 53.050 -0.068 0.000 0.893 97 N CB -0.300 38.133 38.487 -0.089 0.000 0.957 97 N HN 0.437 nan 8.380 nan 0.000 0.442 98 F N 1.325 121.219 119.950 -0.093 0.000 2.134 98 F HA -0.103 4.427 4.527 0.005 0.000 0.299 98 F C 2.052 177.799 175.800 -0.089 0.000 1.097 98 F CA 1.081 59.019 58.000 -0.102 0.000 1.264 98 F CB -0.089 38.826 39.000 -0.142 0.000 1.001 98 F HN -0.045 nan 8.300 nan 0.000 0.479 99 K N 0.132 120.564 120.400 0.054 0.000 2.280 99 K HA -0.106 4.217 4.320 0.006 0.000 0.202 99 K C 1.865 178.434 176.600 -0.051 0.000 1.047 99 K CA 0.959 57.243 56.287 -0.006 0.000 0.942 99 K CB -0.243 32.228 32.500 -0.047 0.000 0.739 99 K HN 0.337 nan 8.250 nan 0.000 0.457 100 L N 0.452 121.596 121.223 -0.131 0.000 2.162 100 L HA -0.070 4.274 4.340 0.006 0.000 0.205 100 L C 2.320 179.181 176.870 -0.016 0.000 1.086 100 L CA 0.588 55.294 54.840 -0.224 0.000 0.778 100 L CB -0.284 41.533 42.059 -0.404 0.000 0.928 100 L HN 0.172 nan 8.230 nan 0.000 0.446 101 L N -0.681 120.522 121.223 -0.032 0.000 2.027 101 L HA -0.191 4.153 4.340 0.006 0.000 0.206 101 L C 2.760 179.650 176.870 0.033 0.000 1.074 101 L CA 1.163 55.995 54.840 -0.013 0.000 0.745 101 L CB -0.073 41.943 42.059 -0.072 0.000 0.898 101 L HN 0.223 nan 8.230 nan 0.000 0.433 102 S N -0.929 114.798 115.700 0.045 0.000 2.368 102 S HA -0.354 4.119 4.470 0.006 0.000 0.226 102 S C 1.835 176.507 174.600 0.120 0.000 1.044 102 S CA 1.975 60.221 58.200 0.077 0.000 1.062 102 S CB -0.630 62.612 63.200 0.069 0.000 0.931 102 S HN 0.641 nan 8.310 nan 0.000 0.440 103 H N 0.328 119.428 119.070 0.049 0.000 2.387 103 H HA -0.091 4.468 4.556 0.006 0.000 0.299 103 H C 2.051 177.428 175.328 0.081 0.000 1.099 103 H CA 1.810 57.906 56.048 0.079 0.000 1.315 103 H CB -0.681 29.126 29.762 0.076 0.000 1.380 103 H HN 0.405 nan 8.280 nan 0.000 0.513 104 C N 0.180 119.471 119.300 -0.014 0.000 2.446 104 C HA -0.022 4.442 4.460 0.006 0.000 0.279 104 C C 2.660 177.602 174.990 -0.080 0.000 1.366 104 C CA 0.145 59.110 59.018 -0.088 0.000 1.763 104 C CB -0.973 26.779 27.740 0.019 0.000 1.929 104 C HN 0.540 nan 8.230 nan 0.000 0.509 105 L N 0.603 121.823 121.223 -0.006 0.000 1.988 105 L HA -0.079 4.265 4.340 0.006 0.000 0.207 105 L C 2.465 179.329 176.870 -0.009 0.000 1.071 105 L CA 1.809 56.675 54.840 0.044 0.000 0.744 105 L CB -1.591 40.551 42.059 0.139 0.000 0.893 105 L HN 0.329 nan 8.230 nan 0.000 0.433 106 L N -1.087 120.139 121.223 0.005 0.000 2.043 106 L HA -0.255 4.088 4.340 0.006 0.000 0.212 106 L C 2.517 179.223 176.870 -0.273 0.000 1.075 106 L CA 0.928 55.751 54.840 -0.030 0.000 0.752 106 L CB -0.628 41.490 42.059 0.098 0.000 0.891 106 L HN 0.092 nan 8.230 nan 0.000 0.432 107 V N -0.985 118.748 119.914 -0.301 0.000 2.626 107 V HA -0.248 3.875 4.120 0.006 0.000 0.252 107 V C 2.436 178.320 176.094 -0.350 0.000 1.067 107 V CA 2.052 64.133 62.300 -0.364 0.000 1.081 107 V CB -0.332 31.273 31.823 -0.362 0.000 0.686 107 V HN 0.469 nan 8.190 nan 0.000 0.468 108 T N -0.467 113.921 114.554 -0.277 0.000 2.894 108 T HA 0.067 4.421 4.350 0.006 0.000 0.258 108 T C 1.842 176.329 174.700 -0.356 0.000 1.043 108 T CA 0.846 62.791 62.100 -0.259 0.000 1.141 108 T CB -0.070 68.707 68.868 -0.153 0.000 0.873 108 T HN 0.260 nan 8.240 nan 0.000 0.449 109 L N 0.852 121.874 121.223 -0.335 0.000 2.046 109 L HA -0.082 4.262 4.340 0.006 0.000 0.208 109 L C 2.947 179.506 176.870 -0.518 0.000 1.077 109 L CA 1.285 55.925 54.840 -0.333 0.000 0.747 109 L CB -0.533 41.470 42.059 -0.093 0.000 0.896 109 L HN 0.238 nan 8.230 nan 0.000 0.432 110 A N -0.253 122.036 122.820 -0.885 0.000 1.933 110 A HA -0.139 4.184 4.320 0.006 0.000 0.218 110 A C 2.396 179.636 177.584 -0.572 0.000 1.175 110 A CA 1.674 52.990 52.037 -1.202 0.000 0.628 110 A CB -0.556 17.525 19.000 -1.532 0.000 0.814 110 A HN 0.420 nan 8.150 nan 0.000 0.444 111 A N -2.275 120.257 122.820 -0.481 0.000 2.123 111 A HA 0.006 4.329 4.320 0.006 0.000 0.214 111 A C 1.941 179.253 177.584 -0.454 0.000 1.152 111 A CA 1.108 52.893 52.037 -0.420 0.000 0.728 111 A CB -0.516 18.219 19.000 -0.442 0.000 0.814 111 A HN 0.635 nan 8.150 nan 0.000 0.464 112 H N -1.039 117.820 119.070 -0.352 0.000 2.557 112 H HA 0.278 4.838 4.556 0.006 0.000 0.281 112 H C 0.079 175.305 175.328 -0.171 0.000 0.990 112 H CA 0.536 56.408 56.048 -0.293 0.000 1.278 112 H CB 0.275 29.716 29.762 -0.535 0.000 1.451 112 H HN 0.298 nan 8.280 nan 0.000 0.516 113 L N 3.638 124.820 121.223 -0.068 0.000 2.589 113 L HA 0.171 4.515 4.340 0.006 0.000 0.244 113 L C -1.497 175.388 176.870 0.025 0.000 1.159 113 L CA -1.510 53.335 54.840 0.008 0.000 1.074 113 L CB 0.913 43.002 42.059 0.050 0.000 1.391 113 L HN -0.013 nan 8.230 nan 0.000 0.423 114 P HA -0.309 nan 4.420 nan 0.000 0.212 114 P C 1.527 178.877 177.300 0.083 0.000 1.174 114 P CA 1.939 65.057 63.100 0.032 0.000 0.934 114 P CB 0.355 32.061 31.700 0.009 0.000 0.791 115 A N -0.371 122.488 122.820 0.065 0.000 1.978 115 A HA -0.203 4.121 4.320 0.006 0.000 0.220 115 A C 2.081 179.715 177.584 0.084 0.000 1.170 115 A CA 1.981 54.057 52.037 0.065 0.000 0.636 115 A CB -1.177 17.852 19.000 0.047 0.000 0.810 115 A HN 0.188 nan 8.150 nan 0.000 0.448 116 E N -1.713 118.552 120.200 0.108 0.000 2.442 116 E HA 0.114 4.468 4.350 0.006 0.000 0.195 116 E C 0.201 176.904 176.600 0.170 0.000 1.030 116 E CA -0.087 56.385 56.400 0.119 0.000 0.869 116 E CB -0.098 29.673 29.700 0.118 0.000 0.857 116 E HN 0.517 nan 8.360 nan 0.000 0.505 117 F N 2.313 122.272 119.950 0.016 0.000 2.783 117 F HA 0.080 4.610 4.527 0.005 0.000 0.338 117 F C 0.394 176.215 175.800 0.036 0.000 1.178 117 F CA -0.418 57.590 58.000 0.013 0.000 1.343 117 F CB -0.866 38.114 39.000 -0.032 0.000 1.496 117 F HN -0.207 nan 8.300 nan 0.000 0.583 118 T N -0.488 114.027 114.554 -0.065 0.000 2.856 118 T HA 0.153 4.506 4.350 0.006 0.000 0.306 118 T C -1.570 173.015 174.700 -0.192 0.000 1.062 118 T CA -1.474 60.574 62.100 -0.086 0.000 1.083 118 T CB 1.155 70.001 68.868 -0.037 0.000 0.984 118 T HN 0.081 nan 8.240 nan 0.000 0.542 119 P HA 0.039 nan 4.420 nan 0.000 0.223 119 P C 1.234 178.468 177.300 -0.110 0.000 1.144 119 P CA 0.974 64.011 63.100 -0.105 0.000 0.783 119 P CB -0.176 31.490 31.700 -0.057 0.000 0.771 120 A N -1.011 121.757 122.820 -0.086 0.000 1.911 120 A HA -0.029 4.294 4.320 0.006 0.000 0.212 120 A C 2.203 179.753 177.584 -0.057 0.000 1.189 120 A CA 0.986 52.985 52.037 -0.062 0.000 0.639 120 A CB -1.257 17.721 19.000 -0.038 0.000 0.839 120 A HN 0.007 nan 8.150 nan 0.000 0.449 121 V N -0.240 119.631 119.914 -0.072 0.000 2.667 121 V HA -0.230 3.894 4.120 0.006 0.000 0.252 121 V C 2.330 178.384 176.094 -0.067 0.000 1.065 121 V CA 2.078 64.349 62.300 -0.048 0.000 1.083 121 V CB -0.950 30.855 31.823 -0.031 0.000 0.692 121 V HN 0.849 nan 8.190 nan 0.000 0.468 122 H N 0.330 119.166 119.070 -0.389 0.000 2.326 122 H HA -0.137 4.423 4.556 0.005 0.000 0.301 122 H C 2.224 177.466 175.328 -0.143 0.000 1.081 122 H CA 1.360 57.107 56.048 -0.502 0.000 1.334 122 H CB 0.130 29.447 29.762 -0.741 0.000 1.385 122 H HN 0.412 nan 8.280 nan 0.000 0.504 123 A N -0.015 122.768 122.820 -0.060 0.000 2.015 123 A HA -0.108 4.215 4.320 0.006 0.000 0.219 123 A C 2.503 180.097 177.584 0.017 0.000 1.163 123 A CA 1.435 53.424 52.037 -0.080 0.000 0.646 123 A CB -0.467 18.466 19.000 -0.112 0.000 0.806 123 A HN 0.469 nan 8.150 nan 0.000 0.448 124 S N -0.188 115.534 115.700 0.036 0.000 2.345 124 S HA -0.030 4.444 4.470 0.006 0.000 0.219 124 S C 1.818 176.502 174.600 0.141 0.000 1.031 124 S CA 1.256 59.495 58.200 0.065 0.000 0.984 124 S CB -0.414 62.809 63.200 0.038 0.000 0.874 124 S HN 0.519 nan 8.310 nan 0.000 0.451 125 L N 1.248 122.578 121.223 0.179 0.000 2.083 125 L HA -0.175 4.169 4.340 0.006 0.000 0.209 125 L C 2.297 179.339 176.870 0.287 0.000 1.083 125 L CA 1.407 56.419 54.840 0.286 0.000 0.752 125 L CB -0.522 41.727 42.059 0.318 0.000 0.899 125 L HN 0.300 nan 8.230 nan 0.000 0.433 126 D N 0.024 120.563 120.400 0.232 0.000 2.144 126 D HA -0.203 4.441 4.640 0.006 0.000 0.199 126 D C 2.179 178.546 176.300 0.113 0.000 0.984 126 D CA 1.310 55.419 54.000 0.183 0.000 0.834 126 D CB 0.177 41.072 40.800 0.159 0.000 0.955 126 D HN 0.103 nan 8.370 nan 0.000 0.465 127 K N -1.065 119.397 120.400 0.103 0.000 2.155 127 K HA -0.061 4.263 4.320 0.006 0.000 0.203 127 K C 1.845 178.496 176.600 0.084 0.000 1.052 127 K CA 0.482 56.809 56.287 0.067 0.000 0.948 127 K CB -0.172 32.365 32.500 0.061 0.000 0.728 127 K HN 0.196 nan 8.250 nan 0.000 0.448 128 F N 1.747 121.700 119.950 0.005 0.000 2.051 128 F HA -0.158 4.372 4.527 0.005 0.000 0.296 128 F C 1.654 177.437 175.800 -0.028 0.000 1.122 128 F CA 1.366 59.355 58.000 -0.018 0.000 1.201 128 F CB -0.431 38.555 39.000 -0.022 0.000 0.978 128 F HN -0.146 nan 8.300 nan 0.000 0.472 129 L N 0.294 121.336 121.223 -0.301 0.000 2.083 129 L HA -0.170 4.174 4.340 0.006 0.000 0.209 129 L C 2.783 179.495 176.870 -0.263 0.000 1.083 129 L CA 1.241 55.841 54.840 -0.400 0.000 0.752 129 L CB -1.143 40.866 42.059 -0.084 0.000 0.899 129 L HN 0.300 nan 8.230 nan 0.000 0.433 130 A N -1.004 121.735 122.820 -0.136 0.000 2.019 130 A HA -0.161 4.163 4.320 0.006 0.000 0.219 130 A C 2.464 179.953 177.584 -0.158 0.000 1.164 130 A CA 1.905 53.877 52.037 -0.110 0.000 0.644 130 A CB -0.429 18.537 19.000 -0.056 0.000 0.805 130 A HN 0.394 nan 8.150 nan 0.000 0.449 131 S N -0.548 115.039 115.700 -0.187 0.000 2.406 131 S HA -0.071 4.403 4.470 0.006 0.000 0.228 131 S C 1.821 176.281 174.600 -0.233 0.000 1.020 131 S CA 1.155 59.251 58.200 -0.174 0.000 0.965 131 S CB -0.261 62.870 63.200 -0.115 0.000 0.798 131 S HN 0.352 nan 8.310 nan 0.000 0.488 132 V N 2.071 121.772 119.914 -0.354 0.000 2.343 132 V HA -0.149 3.974 4.120 0.006 0.000 0.247 132 V C 2.363 178.301 176.094 -0.261 0.000 1.051 132 V CA 1.899 64.003 62.300 -0.328 0.000 1.036 132 V CB -0.898 30.668 31.823 -0.430 0.000 0.654 132 V HN 0.443 nan 8.190 nan 0.000 0.451 133 S N -0.477 115.072 115.700 -0.251 0.000 2.368 133 S HA -0.198 4.276 4.470 0.006 0.000 0.224 133 S C 2.072 176.421 174.600 -0.418 0.000 1.029 133 S CA 1.832 59.836 58.200 -0.326 0.000 0.988 133 S CB -0.481 62.604 63.200 -0.191 0.000 0.838 133 S HN 0.638 nan 8.310 nan 0.000 0.462 134 T N 2.497 116.880 114.554 -0.285 0.000 2.652 134 T HA -0.080 4.273 4.350 0.006 0.000 0.267 134 T C 1.958 176.508 174.700 -0.250 0.000 1.039 134 T CA 1.404 63.351 62.100 -0.256 0.000 1.153 134 T CB -0.509 68.255 68.868 -0.173 0.000 0.863 134 T HN 0.190 nan 8.240 nan 0.000 0.428 135 V N 1.455 121.244 119.914 -0.207 0.000 2.469 135 V HA -0.098 4.025 4.120 0.006 0.000 0.251 135 V C 2.317 178.298 176.094 -0.189 0.000 1.064 135 V CA 1.381 63.583 62.300 -0.164 0.000 1.066 135 V CB -0.600 31.144 31.823 -0.132 0.000 0.667 135 V HN 0.468 nan 8.190 nan 0.000 0.461 136 L N 0.384 121.434 121.223 -0.287 0.000 2.492 136 L HA 0.007 4.351 4.340 0.006 0.000 0.223 136 L C 1.787 178.427 176.870 -0.384 0.000 1.132 136 L CA 1.457 56.109 54.840 -0.313 0.000 0.850 136 L CB -0.331 41.498 42.059 -0.383 0.000 0.966 136 L HN 0.587 nan 8.230 nan 0.000 0.454 137 T N -5.576 108.675 114.554 -0.505 0.000 3.296 137 T HA 0.080 4.434 4.350 0.006 0.000 0.285 137 T C 1.298 175.783 174.700 -0.359 0.000 1.014 137 T CA 0.267 61.983 62.100 -0.640 0.000 0.920 137 T CB 0.345 68.635 68.868 -0.963 0.000 1.143 137 T HN 0.184 nan 8.240 nan 0.000 0.522 138 S N 1.218 116.828 115.700 -0.151 0.000 2.486 138 S HA 0.181 4.655 4.470 0.006 0.000 0.220 138 S C 1.353 175.972 174.600 0.032 0.000 1.011 138 S CA -0.275 57.880 58.200 -0.075 0.000 0.921 138 S CB -0.323 62.830 63.200 -0.079 0.000 0.785 138 S HN 0.451 nan 8.310 nan 0.000 0.517 139 K N 0.309 120.761 120.400 0.087 0.000 2.577 139 K HA 0.264 4.587 4.320 0.006 0.000 0.210 139 K C 0.151 176.822 176.600 0.118 0.000 1.048 139 K CA -0.215 56.122 56.287 0.082 0.000 1.188 139 K CB -0.101 32.408 32.500 0.016 0.000 0.910 139 K HN 0.476 nan 8.250 nan 0.000 0.483 140 Y N 1.487 121.751 120.300 -0.060 0.000 2.220 140 Y HA -0.151 4.402 4.550 0.005 0.000 0.291 140 Y C 1.262 177.176 175.900 0.025 0.000 1.129 140 Y CA 0.693 58.772 58.100 -0.035 0.000 1.161 140 Y CB 0.477 38.908 38.460 -0.048 0.000 0.997 140 Y HN 0.141 nan 8.280 nan 0.000 0.522 141 R N 0.000 120.595 120.500 0.159 0.000 2.786 141 R HA 0.000 4.343 4.340 0.006 0.000 0.208 141 R CA 0.000 56.159 56.100 0.098 0.000 0.921 141 R CB 0.000 30.353 30.300 0.088 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535