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 1y4v_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 0.000 176.104 176.094 0.016 0.000 1.182 1 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 L N 5.001 126.242 121.223 0.030 0.000 2.418 2 L HA 0.395 4.740 4.340 0.007 0.000 0.274 2 L C 1.044 177.929 176.870 0.024 0.000 1.135 2 L CA 0.435 55.301 54.840 0.042 0.000 0.870 2 L CB 1.270 43.374 42.059 0.075 0.000 1.154 2 L HN 0.856 nan 8.230 nan 0.000 0.462 3 S N 3.494 119.205 115.700 0.018 0.000 2.655 3 S HA 0.371 4.845 4.470 0.007 0.000 0.265 3 S C -1.869 172.735 174.600 0.006 0.000 1.240 3 S CA -1.200 57.005 58.200 0.008 0.000 0.986 3 S CB 1.197 64.400 63.200 0.004 0.000 0.985 3 S HN 0.380 nan 8.310 nan 0.000 0.562 4 P HA 0.048 nan 4.420 nan 0.000 0.217 4 P C 1.519 178.816 177.300 -0.006 0.000 1.150 4 P CA 1.708 64.806 63.100 -0.003 0.000 0.832 4 P CB -0.261 31.438 31.700 -0.003 0.000 0.787 5 A N -0.024 122.793 122.820 -0.005 0.000 1.902 5 A HA -0.218 4.106 4.320 0.007 0.000 0.217 5 A C 2.032 179.610 177.584 -0.010 0.000 1.181 5 A CA 1.968 54.001 52.037 -0.008 0.000 0.623 5 A CB -1.426 17.570 19.000 -0.007 0.000 0.818 5 A HN 0.080 nan 8.150 nan 0.000 0.443 6 D N -0.015 120.382 120.400 -0.005 0.000 2.104 6 D HA -0.144 4.501 4.640 0.007 0.000 0.194 6 D C 1.930 178.216 176.300 -0.024 0.000 0.994 6 D CA 1.523 55.522 54.000 -0.002 0.000 0.830 6 D CB -0.287 40.525 40.800 0.020 0.000 0.959 6 D HN 0.512 nan 8.370 nan 0.000 0.452 7 K N 0.076 120.463 120.400 -0.022 0.000 2.097 7 K HA -0.075 4.249 4.320 0.007 0.000 0.206 7 K C 2.196 178.760 176.600 -0.060 0.000 1.049 7 K CA 1.133 57.391 56.287 -0.049 0.000 0.933 7 K CB -0.201 32.283 32.500 -0.026 0.000 0.717 7 K HN 0.064 nan 8.250 nan 0.000 0.442 8 T N 1.483 116.016 114.554 -0.035 0.000 2.674 8 T HA -0.100 4.254 4.350 0.007 0.000 0.265 8 T C 1.589 176.274 174.700 -0.025 0.000 1.039 8 T CA 1.369 63.453 62.100 -0.026 0.000 1.150 8 T CB -0.285 68.573 68.868 -0.015 0.000 0.864 8 T HN 0.187 nan 8.240 nan 0.000 0.427 9 N N 0.979 119.665 118.700 -0.023 0.000 2.061 9 N HA -0.090 4.654 4.740 0.007 0.000 0.193 9 N C 1.957 177.457 175.510 -0.017 0.000 1.030 9 N CA 0.861 53.903 53.050 -0.014 0.000 0.856 9 N CB -0.944 37.535 38.487 -0.012 0.000 1.023 9 N HN 0.184 nan 8.380 nan 0.000 0.424 10 V N 1.371 121.241 119.914 -0.073 0.000 2.261 10 V HA -0.212 3.913 4.120 0.007 0.000 0.246 10 V C 2.182 178.221 176.094 -0.091 0.000 1.047 10 V CA 1.567 63.771 62.300 -0.160 0.000 1.015 10 V CB -0.388 31.171 31.823 -0.440 0.000 0.642 10 V HN 0.319 nan 8.190 nan 0.000 0.446 11 K N 0.000 120.348 120.400 -0.087 0.000 2.103 11 K HA -0.155 4.170 4.320 0.007 0.000 0.207 11 K C 2.283 178.910 176.600 0.045 0.000 1.048 11 K CA 1.456 57.733 56.287 -0.017 0.000 0.930 11 K CB -0.437 32.044 32.500 -0.032 0.000 0.716 11 K HN 0.489 nan 8.250 nan 0.000 0.444 12 A N 1.634 124.471 122.820 0.029 0.000 1.841 12 A HA -0.181 4.143 4.320 0.007 0.000 0.216 12 A C 2.419 180.044 177.584 0.068 0.000 1.199 12 A CA 2.093 54.154 52.037 0.040 0.000 0.621 12 A CB -1.074 17.942 19.000 0.027 0.000 0.835 12 A HN 0.338 nan 8.150 nan 0.000 0.445 13 A N -1.773 121.102 122.820 0.093 0.000 1.892 13 A HA -0.251 4.073 4.320 0.007 0.000 0.218 13 A C 2.180 179.858 177.584 0.157 0.000 1.188 13 A CA 1.605 53.723 52.037 0.136 0.000 0.631 13 A CB -1.028 18.081 19.000 0.181 0.000 0.822 13 A HN 0.842 nan 8.150 nan 0.000 0.447 14 W N 0.560 121.860 121.300 -0.000 0.000 2.425 14 W HA -0.095 4.570 4.660 0.009 0.000 0.277 14 W C 2.140 178.663 176.519 0.007 0.000 1.231 14 W CA 1.207 58.556 57.345 0.006 0.000 1.248 14 W CB -0.346 29.091 29.460 -0.039 0.000 1.117 14 W HN 0.423 nan 8.180 nan 0.000 0.568 15 G N 0.952 109.809 108.800 0.094 0.000 2.440 15 G HA2 -0.286 3.678 3.960 0.007 0.000 0.218 15 G HA3 -0.286 3.678 3.960 0.007 0.000 0.218 15 G C 1.587 176.459 174.900 -0.047 0.000 1.154 15 G CA 0.786 45.899 45.100 0.022 0.000 0.767 15 G HN 0.068 nan 8.290 nan 0.000 0.552 16 K N 0.339 120.717 120.400 -0.036 0.000 2.217 16 K HA 0.064 4.389 4.320 0.007 0.000 0.202 16 K C 2.587 179.135 176.600 -0.085 0.000 1.051 16 K CA 0.403 56.672 56.287 -0.031 0.000 0.952 16 K CB -0.540 31.970 32.500 0.016 0.000 0.736 16 K HN 0.288 nan 8.250 nan 0.000 0.453 17 V N 0.944 120.719 119.914 -0.231 0.000 2.287 17 V HA -0.234 3.890 4.120 0.007 0.000 0.248 17 V C 1.880 177.755 176.094 -0.366 0.000 1.053 17 V CA 1.932 63.989 62.300 -0.405 0.000 1.027 17 V CB -1.272 29.972 31.823 -0.965 0.000 0.646 17 V HN 0.594 nan 8.190 nan 0.000 0.447 18 G N 0.156 108.745 108.800 -0.351 0.000 2.672 18 G HA2 -0.370 3.594 3.960 0.007 0.000 0.324 18 G HA3 -0.370 3.594 3.960 0.007 0.000 0.324 18 G C 1.093 175.793 174.900 -0.333 0.000 1.286 18 G CA 0.839 45.782 45.100 -0.262 0.000 1.004 18 G HN 1.279 nan 8.290 nan 0.000 0.548 19 A N -0.717 121.872 122.820 -0.384 0.000 2.248 19 A HA 0.151 4.475 4.320 0.007 0.000 0.210 19 A C 1.670 178.886 177.584 -0.614 0.000 1.174 19 A CA 1.951 53.719 52.037 -0.449 0.000 0.750 19 A CB -0.514 18.236 19.000 -0.417 0.000 0.780 19 A HN 0.710 nan 8.150 nan 0.000 0.478 20 H N -1.381 117.411 119.070 -0.463 0.000 2.575 20 H HA 0.290 4.851 4.556 0.007 0.000 0.267 20 H C 2.274 177.073 175.328 -0.881 0.000 0.966 20 H CA 0.607 56.220 56.048 -0.725 0.000 1.165 20 H CB -0.112 28.951 29.762 -1.165 0.000 1.433 20 H HN 0.533 nan 8.280 nan 0.000 0.544 21 A N 1.278 123.763 122.820 -0.558 0.000 1.927 21 A HA -0.185 4.139 4.320 0.007 0.000 0.220 21 A C 2.754 180.261 177.584 -0.127 0.000 1.185 21 A CA 1.873 53.691 52.037 -0.365 0.000 0.639 21 A CB -1.194 17.702 19.000 -0.172 0.000 0.820 21 A HN 0.457 nan 8.150 nan 0.000 0.451 22 G N -0.299 108.438 108.800 -0.105 0.000 2.418 22 G HA2 -0.216 3.749 3.960 0.007 0.000 0.217 22 G HA3 -0.216 3.749 3.960 0.007 0.000 0.217 22 G C 1.383 176.281 174.900 -0.003 0.000 1.158 22 G CA 1.034 46.118 45.100 -0.026 0.000 0.771 22 G HN 0.734 nan 8.290 nan 0.000 0.545 23 E N -0.326 119.847 120.200 -0.045 0.000 2.106 23 E HA -0.100 4.254 4.350 0.007 0.000 0.192 23 E C 2.188 178.891 176.600 0.171 0.000 0.984 23 E CA 0.803 57.230 56.400 0.045 0.000 0.806 23 E CB -0.223 29.511 29.700 0.058 0.000 0.750 23 E HN 0.491 nan 8.360 nan 0.000 0.458 24 Y N 1.087 121.331 120.300 -0.093 0.000 2.263 24 Y HA 0.022 4.576 4.550 0.007 0.000 0.292 24 Y C 2.611 178.508 175.900 -0.005 0.000 1.130 24 Y CA 0.768 58.805 58.100 -0.105 0.000 1.179 24 Y CB -1.296 37.067 38.460 -0.162 0.000 0.998 24 Y HN 0.079 nan 8.280 nan 0.000 0.532 25 G N 0.048 108.955 108.800 0.178 0.000 2.480 25 G HA2 -0.237 3.728 3.960 0.007 0.000 0.216 25 G HA3 -0.237 3.728 3.960 0.007 0.000 0.216 25 G C 2.006 176.957 174.900 0.084 0.000 1.200 25 G CA 1.551 46.728 45.100 0.127 0.000 0.782 25 G HN 0.441 nan 8.290 nan 0.000 0.554 26 A N 0.562 123.432 122.820 0.084 0.000 1.908 26 A HA -0.096 4.228 4.320 0.007 0.000 0.218 26 A C 2.188 179.818 177.584 0.078 0.000 1.181 26 A CA 2.164 54.251 52.037 0.082 0.000 0.627 26 A CB -0.501 18.543 19.000 0.074 0.000 0.818 26 A HN 0.520 nan 8.150 nan 0.000 0.445 27 E N -0.331 119.923 120.200 0.090 0.000 2.106 27 E HA -0.073 4.282 4.350 0.007 0.000 0.192 27 E C 2.110 178.728 176.600 0.030 0.000 0.984 27 E CA 0.866 57.313 56.400 0.079 0.000 0.806 27 E CB -0.232 29.522 29.700 0.089 0.000 0.750 27 E HN 0.548 nan 8.360 nan 0.000 0.458 28 A N 0.919 123.752 122.820 0.022 0.000 1.930 28 A HA -0.127 4.197 4.320 0.007 0.000 0.217 28 A C 2.146 179.669 177.584 -0.102 0.000 1.175 28 A CA 0.938 52.965 52.037 -0.017 0.000 0.627 28 A CB -0.525 18.488 19.000 0.021 0.000 0.815 28 A HN 0.281 nan 8.150 nan 0.000 0.443 29 L N -0.905 120.231 121.223 -0.145 0.000 2.027 29 L HA -0.185 4.160 4.340 0.007 0.000 0.206 29 L C 2.679 179.245 176.870 -0.507 0.000 1.074 29 L CA 1.787 56.371 54.840 -0.427 0.000 0.745 29 L CB -0.505 41.388 42.059 -0.278 0.000 0.898 29 L HN 0.562 nan 8.230 nan 0.000 0.433 30 E N 0.500 120.634 120.200 -0.109 0.000 2.085 30 E HA -0.249 4.105 4.350 0.007 0.000 0.194 30 E C 2.349 178.959 176.600 0.017 0.000 0.994 30 E CA 1.232 57.674 56.400 0.070 0.000 0.801 30 E CB 0.103 29.898 29.700 0.158 0.000 0.743 30 E HN 0.383 nan 8.360 nan 0.000 0.453 31 R N -0.074 120.407 120.500 -0.032 0.000 2.096 31 R HA -0.098 4.246 4.340 0.007 0.000 0.235 31 R C 2.524 178.811 176.300 -0.022 0.000 1.127 31 R CA 1.531 57.614 56.100 -0.029 0.000 0.968 31 R CB -0.290 29.990 30.300 -0.034 0.000 0.861 31 R HN 0.326 nan 8.270 nan 0.000 0.440 32 M N 0.066 119.620 119.600 -0.077 0.000 2.086 32 M HA -0.157 4.327 4.480 0.007 0.000 0.261 32 M C 1.331 177.676 176.300 0.074 0.000 1.067 32 M CA 1.758 57.072 55.300 0.022 0.000 1.116 32 M CB -0.018 32.490 32.600 -0.154 0.000 1.348 32 M HN 0.014 nan 8.290 nan 0.000 0.407 33 F N 0.701 120.698 119.950 0.078 0.000 2.126 33 F HA -0.185 4.345 4.527 0.006 0.000 0.299 33 F C 2.143 177.963 175.800 0.032 0.000 1.096 33 F CA 1.268 59.298 58.000 0.050 0.000 1.255 33 F CB -1.107 37.896 39.000 0.006 0.000 0.997 33 F HN 0.163 nan 8.300 nan 0.000 0.479 34 L N -1.406 119.916 121.223 0.164 0.000 2.131 34 L HA -0.119 4.225 4.340 0.007 0.000 0.206 34 L C 2.346 179.177 176.870 -0.065 0.000 1.087 34 L CA 1.038 55.908 54.840 0.050 0.000 0.767 34 L CB -0.580 41.496 42.059 0.027 0.000 0.917 34 L HN 0.029 nan 8.230 nan 0.000 0.441 35 S N -0.682 114.901 115.700 -0.194 0.000 2.395 35 S HA 0.046 4.520 4.470 0.007 0.000 0.225 35 S C 0.383 174.554 174.600 -0.715 0.000 1.027 35 S CA 0.747 58.604 58.200 -0.572 0.000 0.965 35 S CB 0.038 62.663 63.200 -0.959 0.000 0.812 35 S HN 0.211 nan 8.310 nan 0.000 0.482 36 F N 1.458 121.460 119.950 0.086 0.000 2.550 36 F HA 0.370 4.901 4.527 0.008 0.000 0.348 36 F C -2.092 173.787 175.800 0.131 0.000 1.219 36 F CA -2.171 55.884 58.000 0.092 0.000 1.203 36 F CB 1.221 40.270 39.000 0.082 0.000 1.436 36 F HN -0.042 nan 8.300 nan 0.000 0.541 37 P HA -0.173 nan 4.420 nan 0.000 0.223 37 P C 1.583 178.998 177.300 0.192 0.000 1.144 37 P CA 1.477 64.690 63.100 0.188 0.000 0.783 37 P CB -0.188 31.577 31.700 0.109 0.000 0.771 38 T N -2.943 111.732 114.554 0.202 0.000 2.962 38 T HA -0.117 4.237 4.350 0.007 0.000 0.270 38 T C 1.722 176.559 174.700 0.228 0.000 1.088 38 T CA 1.835 64.035 62.100 0.168 0.000 1.127 38 T CB -1.696 67.261 68.868 0.148 0.000 0.883 38 T HN 0.255 nan 8.240 nan 0.000 0.493 39 T N 0.077 114.827 114.554 0.327 0.000 2.962 39 T HA 0.057 4.411 4.350 0.007 0.000 0.270 39 T C 1.769 176.804 174.700 0.558 0.000 1.088 39 T CA 0.551 62.927 62.100 0.460 0.000 1.127 39 T CB -0.451 68.659 68.868 0.402 0.000 0.883 39 T HN 0.468 nan 8.240 nan 0.000 0.493 40 K N 1.417 122.044 120.400 0.378 0.000 2.362 40 K HA -0.052 4.273 4.320 0.007 0.000 0.200 40 K C 2.606 179.293 176.600 0.144 0.000 1.046 40 K CA 1.475 57.882 56.287 0.200 0.000 0.952 40 K CB -0.502 32.005 32.500 0.011 0.000 0.753 40 K HN 0.682 nan 8.250 nan 0.000 0.466 41 T N -1.530 113.058 114.554 0.056 0.000 2.897 41 T HA -0.180 4.174 4.350 0.007 0.000 0.271 41 T C 1.446 175.979 174.700 -0.279 0.000 1.084 41 T CA 0.992 62.997 62.100 -0.158 0.000 1.123 41 T CB -0.321 68.376 68.868 -0.286 0.000 0.865 41 T HN 0.214 nan 8.240 nan 0.000 0.496 42 Y N -0.147 120.177 120.300 0.040 0.000 2.466 42 Y HA 0.439 4.994 4.550 0.008 0.000 0.272 42 Y C 0.439 176.051 175.900 -0.480 0.000 1.169 42 Y CA -0.928 57.040 58.100 -0.220 0.000 1.285 42 Y CB 0.143 38.398 38.460 -0.342 0.000 1.078 42 Y HN 0.251 nan 8.280 nan 0.000 0.523 43 F N -0.135 119.792 119.950 -0.038 0.000 2.749 43 F HA 0.329 4.861 4.527 0.007 0.000 0.380 43 F C -1.683 174.056 175.800 -0.102 0.000 1.365 43 F CA -2.163 55.686 58.000 -0.252 0.000 1.186 43 F CB 0.433 39.072 39.000 -0.602 0.000 1.080 43 F HN -0.126 nan 8.300 nan 0.000 0.513 44 P HA -0.226 nan 4.420 nan 0.000 0.219 44 P C 1.167 178.593 177.300 0.210 0.000 1.146 44 P CA 1.769 64.951 63.100 0.136 0.000 0.808 44 P CB -0.159 31.587 31.700 0.077 0.000 0.779 45 H N -2.601 116.536 119.070 0.111 0.000 2.539 45 H HA 0.242 4.802 4.556 0.007 0.000 0.267 45 H C 0.408 175.942 175.328 0.345 0.000 0.982 45 H CA -0.613 55.543 56.048 0.179 0.000 1.146 45 H CB -1.270 28.593 29.762 0.168 0.000 1.382 45 H HN 0.151 nan 8.280 nan 0.000 0.577 46 F N 1.189 120.996 119.950 -0.238 0.000 2.483 46 F HA 0.211 4.742 4.527 0.006 0.000 0.329 46 F C 0.229 175.951 175.800 -0.131 0.000 1.064 46 F CA -1.423 56.443 58.000 -0.224 0.000 0.986 46 F CB 1.621 40.480 39.000 -0.236 0.000 1.218 46 F HN -0.008 nan 8.300 nan 0.000 0.484 47 D N 2.684 123.086 120.400 0.003 0.000 2.396 47 D HA 0.212 4.856 4.640 0.007 0.000 0.225 47 D C 0.082 176.366 176.300 -0.027 0.000 1.121 47 D CA -0.038 53.947 54.000 -0.025 0.000 0.853 47 D CB 0.687 41.456 40.800 -0.052 0.000 1.043 47 D HN 0.420 nan 8.370 nan 0.000 0.500 48 L N 2.629 123.819 121.223 -0.055 0.000 2.629 48 L HA 0.111 4.455 4.340 0.007 0.000 0.230 48 L C 0.960 177.820 176.870 -0.018 0.000 1.151 48 L CA -0.296 54.475 54.840 -0.115 0.000 0.924 48 L CB -0.579 41.279 42.059 -0.336 0.000 1.137 48 L HN 0.342 nan 8.230 nan 0.000 0.457 49 S N -1.716 113.985 115.700 0.001 0.000 2.579 49 S HA 0.011 4.485 4.470 0.007 0.000 0.275 49 S C 0.073 174.714 174.600 0.069 0.000 1.345 49 S CA -0.506 57.718 58.200 0.040 0.000 1.031 49 S CB 0.570 63.783 63.200 0.021 0.000 0.892 49 S HN 0.316 nan 8.310 nan 0.000 0.529 50 H N 1.205 120.293 119.070 0.030 0.000 3.070 50 H HA 0.370 4.931 4.556 0.007 0.000 0.313 50 H C 1.580 176.925 175.328 0.029 0.000 0.997 50 H CA 1.444 57.515 56.048 0.038 0.000 1.438 50 H CB -0.354 29.426 29.762 0.030 0.000 1.455 50 H HN 1.231 nan 8.280 nan 0.000 0.575 51 G N 3.446 111.860 108.800 -0.644 0.000 2.143 51 G HA2 -0.310 3.654 3.960 0.007 0.000 0.249 51 G HA3 -0.310 3.654 3.960 0.007 0.000 0.249 51 G C 0.350 175.134 174.900 -0.193 0.000 0.981 51 G CA 0.457 45.268 45.100 -0.482 0.000 0.665 51 G HN 1.112 nan 8.290 nan 0.000 0.528 52 S N -0.201 115.425 115.700 -0.122 0.000 2.549 52 S HA 0.601 5.076 4.470 0.007 0.000 0.286 52 S C 1.735 176.282 174.600 -0.089 0.000 1.314 52 S CA 0.592 58.741 58.200 -0.086 0.000 1.062 52 S CB 1.686 64.846 63.200 -0.067 0.000 0.865 52 S HN 1.753 nan 8.310 nan 0.000 0.498 53 A N 3.109 125.871 122.820 -0.096 0.000 2.015 53 A HA -0.079 4.245 4.320 0.007 0.000 0.219 53 A C 2.296 179.804 177.584 -0.126 0.000 1.163 53 A CA 1.387 53.371 52.037 -0.089 0.000 0.646 53 A CB -0.717 18.236 19.000 -0.078 0.000 0.806 53 A HN 0.945 nan 8.150 nan 0.000 0.448 54 Q N -0.696 118.967 119.800 -0.228 0.000 2.079 54 Q HA -0.086 4.258 4.340 0.007 0.000 0.200 54 Q C 2.102 177.925 176.000 -0.295 0.000 0.974 54 Q CA 1.544 57.062 55.803 -0.475 0.000 0.840 54 Q CB -0.174 27.986 28.738 -0.963 0.000 0.898 54 Q HN 0.511 nan 8.270 nan 0.000 0.430 55 V N 1.075 120.935 119.914 -0.089 0.000 2.358 55 V HA -0.248 3.876 4.120 0.007 0.000 0.246 55 V C 1.990 178.172 176.094 0.146 0.000 1.047 55 V CA 1.672 64.077 62.300 0.174 0.000 1.035 55 V CB -0.381 31.564 31.823 0.202 0.000 0.658 55 V HN 0.283 nan 8.190 nan 0.000 0.452 56 K N 0.355 120.784 120.400 0.049 0.000 2.032 56 K HA -0.147 4.178 4.320 0.007 0.000 0.209 56 K C 2.276 178.913 176.600 0.061 0.000 1.048 56 K CA 1.620 57.931 56.287 0.040 0.000 0.927 56 K CB -0.767 31.732 32.500 -0.002 0.000 0.712 56 K HN 0.547 nan 8.250 nan 0.000 0.441 57 G N 0.587 109.418 108.800 0.052 0.000 2.459 57 G HA2 -0.330 3.634 3.960 0.007 0.000 0.217 57 G HA3 -0.330 3.634 3.960 0.007 0.000 0.217 57 G C 1.348 176.337 174.900 0.150 0.000 1.183 57 G CA 1.476 46.618 45.100 0.070 0.000 0.776 57 G HN 0.367 nan 8.290 nan 0.000 0.552 58 H N 0.838 119.997 119.070 0.149 0.000 2.387 58 H HA 0.011 4.570 4.556 0.006 0.000 0.299 58 H C 2.689 178.134 175.328 0.194 0.000 1.090 58 H CA 1.833 58.038 56.048 0.261 0.000 1.332 58 H CB -0.616 29.451 29.762 0.508 0.000 1.386 58 H HN 0.244 nan 8.280 nan 0.000 0.516 59 G N 0.566 109.425 108.800 0.098 0.000 2.440 59 G HA2 -0.325 3.640 3.960 0.007 0.000 0.218 59 G HA3 -0.325 3.640 3.960 0.007 0.000 0.218 59 G C 1.745 176.654 174.900 0.015 0.000 1.154 59 G CA 0.848 45.968 45.100 0.034 0.000 0.767 59 G HN 0.408 nan 8.290 nan 0.000 0.552 60 K N 0.398 120.817 120.400 0.031 0.000 2.002 60 K HA -0.099 4.226 4.320 0.007 0.000 0.209 60 K C 2.580 179.199 176.600 0.031 0.000 1.048 60 K CA 1.479 57.786 56.287 0.033 0.000 0.930 60 K CB -0.189 32.331 32.500 0.034 0.000 0.714 60 K HN 0.163 nan 8.250 nan 0.000 0.438 61 K N 0.192 120.601 120.400 0.014 0.000 2.044 61 K HA -0.159 4.165 4.320 0.007 0.000 0.210 61 K C 2.002 178.598 176.600 -0.007 0.000 1.049 61 K CA 1.750 58.048 56.287 0.018 0.000 0.927 61 K CB -0.205 32.323 32.500 0.046 0.000 0.713 61 K HN -0.020 nan 8.250 nan 0.000 0.443 62 V N 0.860 120.716 119.914 -0.097 0.000 2.295 62 V HA -0.279 3.845 4.120 0.007 0.000 0.246 62 V C 2.256 178.384 176.094 0.056 0.000 1.049 62 V CA 2.038 64.311 62.300 -0.046 0.000 1.024 62 V CB -0.808 30.947 31.823 -0.113 0.000 0.648 62 V HN 0.427 nan 8.190 nan 0.000 0.447 63 A N 0.111 122.993 122.820 0.103 0.000 1.883 63 A HA -0.303 4.022 4.320 0.007 0.000 0.217 63 A C 1.978 179.707 177.584 0.241 0.000 1.186 63 A CA 2.312 54.497 52.037 0.247 0.000 0.624 63 A CB -0.804 18.322 19.000 0.210 0.000 0.822 63 A HN 0.541 nan 8.150 nan 0.000 0.444 64 D N -0.086 120.403 120.400 0.148 0.000 2.123 64 D HA -0.076 4.568 4.640 0.007 0.000 0.196 64 D C 2.184 178.547 176.300 0.104 0.000 0.992 64 D CA 1.656 55.734 54.000 0.130 0.000 0.833 64 D CB -0.430 40.423 40.800 0.088 0.000 0.954 64 D HN 0.446 nan 8.370 nan 0.000 0.455 65 A N 0.217 123.080 122.820 0.073 0.000 1.969 65 A HA -0.083 4.242 4.320 0.007 0.000 0.218 65 A C 2.326 179.915 177.584 0.007 0.000 1.169 65 A CA 0.740 52.802 52.037 0.042 0.000 0.635 65 A CB -0.617 18.407 19.000 0.040 0.000 0.810 65 A HN 0.215 nan 8.150 nan 0.000 0.445 66 L N -0.844 120.367 121.223 -0.020 0.000 2.056 66 L HA -0.149 4.196 4.340 0.007 0.000 0.207 66 L C 2.793 179.512 176.870 -0.250 0.000 1.078 66 L CA 1.681 56.417 54.840 -0.173 0.000 0.749 66 L CB -0.929 40.935 42.059 -0.325 0.000 0.901 66 L HN 0.341 nan 8.230 nan 0.000 0.433 67 T N -0.468 114.035 114.554 -0.085 0.000 2.652 67 T HA -0.245 4.109 4.350 0.007 0.000 0.267 67 T C 1.670 176.406 174.700 0.061 0.000 1.039 67 T CA 2.041 64.172 62.100 0.051 0.000 1.153 67 T CB -0.410 68.639 68.868 0.303 0.000 0.863 67 T HN 0.303 nan 8.240 nan 0.000 0.428 68 N N 1.231 119.990 118.700 0.099 0.000 2.149 68 N HA -0.070 4.674 4.740 0.007 0.000 0.188 68 N C 1.805 177.449 175.510 0.223 0.000 1.019 68 N CA 1.427 54.578 53.050 0.167 0.000 0.857 68 N CB -0.370 38.169 38.487 0.088 0.000 0.997 68 N HN 0.385 nan 8.380 nan 0.000 0.426 69 A N -0.303 122.585 122.820 0.113 0.000 1.897 69 A HA -0.008 4.316 4.320 0.007 0.000 0.215 69 A C 2.377 180.085 177.584 0.207 0.000 1.181 69 A CA 1.326 53.455 52.037 0.152 0.000 0.620 69 A CB -0.734 18.320 19.000 0.091 0.000 0.821 69 A HN 0.174 nan 8.150 nan 0.000 0.443 70 V N -0.013 119.945 119.914 0.074 0.000 2.343 70 V HA -0.241 3.884 4.120 0.007 0.000 0.247 70 V C 3.058 179.130 176.094 -0.036 0.000 1.051 70 V CA 1.886 64.124 62.300 -0.104 0.000 1.036 70 V CB -1.212 30.433 31.823 -0.295 0.000 0.654 70 V HN 0.598 nan 8.190 nan 0.000 0.451 71 A N -0.428 122.395 122.820 0.005 0.000 1.940 71 A HA -0.215 4.109 4.320 0.007 0.000 0.219 71 A C 1.559 178.964 177.584 -0.299 0.000 1.176 71 A CA 1.896 53.869 52.037 -0.106 0.000 0.631 71 A CB -0.592 18.369 19.000 -0.065 0.000 0.814 71 A HN 0.756 nan 8.150 nan 0.000 0.446 72 H N -1.823 117.260 119.070 0.021 0.000 2.507 72 H HA 0.359 4.923 4.556 0.012 0.000 0.281 72 H C 1.029 176.379 175.328 0.037 0.000 1.160 72 H CA -0.027 56.035 56.048 0.024 0.000 0.981 72 H CB 0.161 29.935 29.762 0.021 0.000 1.665 72 H HN 0.120 nan 8.280 nan 0.000 0.554 73 V N 0.214 120.184 119.914 0.094 0.000 2.546 73 V HA -0.250 3.874 4.120 0.007 0.000 0.254 73 V C 1.289 177.434 176.094 0.085 0.000 1.076 73 V CA 2.115 64.479 62.300 0.107 0.000 1.087 73 V CB 0.033 31.875 31.823 0.031 0.000 0.674 73 V HN 0.583 nan 8.190 nan 0.000 0.470 74 D N -0.778 119.658 120.400 0.060 0.000 2.323 74 D HA -0.004 4.640 4.640 0.007 0.000 0.209 74 D C 0.788 177.122 176.300 0.057 0.000 0.973 74 D CA 0.935 54.962 54.000 0.046 0.000 0.874 74 D CB 0.221 41.036 40.800 0.025 0.000 0.930 74 D HN 0.524 nan 8.370 nan 0.000 0.521 75 D N -0.454 119.999 120.400 0.088 0.000 2.992 75 D HA 0.141 4.786 4.640 0.007 0.000 0.372 75 D C 1.435 177.776 176.300 0.068 0.000 1.374 75 D CA -0.107 53.939 54.000 0.077 0.000 0.769 75 D CB 0.043 40.906 40.800 0.105 0.000 1.215 75 D HN -0.169 nan 8.370 nan 0.000 0.473 76 M N 0.169 119.802 119.600 0.055 0.000 2.082 76 M HA -0.080 4.404 4.480 0.007 0.000 0.258 76 M C -0.783 175.505 176.300 -0.020 0.000 1.069 76 M CA 1.872 57.185 55.300 0.021 0.000 1.102 76 M CB -1.176 31.426 32.600 0.004 0.000 1.336 76 M HN 0.113 nan 8.290 nan 0.000 0.404 77 P HA -0.135 nan 4.420 nan 0.000 0.216 77 P C 0.580 177.863 177.300 -0.029 0.000 1.150 77 P CA 1.562 64.642 63.100 -0.032 0.000 0.843 77 P CB -0.210 31.475 31.700 -0.025 0.000 0.787 78 N N -1.036 117.652 118.700 -0.020 0.000 2.220 78 N HA 0.002 4.746 4.740 0.007 0.000 0.182 78 N C 1.775 177.247 175.510 -0.064 0.000 1.023 78 N CA 1.047 54.081 53.050 -0.026 0.000 0.856 78 N CB -0.733 37.749 38.487 -0.007 0.000 0.997 78 N HN -0.047 nan 8.380 nan 0.000 0.429 79 A N 0.260 123.023 122.820 -0.095 0.000 2.019 79 A HA -0.025 4.299 4.320 0.007 0.000 0.219 79 A C 1.365 178.869 177.584 -0.132 0.000 1.164 79 A CA 1.088 52.995 52.037 -0.216 0.000 0.644 79 A CB -0.431 18.363 19.000 -0.343 0.000 0.805 79 A HN 0.271 nan 8.150 nan 0.000 0.449 80 L N 0.134 121.311 121.223 -0.077 0.000 2.910 80 L HA 0.093 4.438 4.340 0.007 0.000 0.252 80 L C 2.121 178.974 176.870 -0.029 0.000 1.195 80 L CA 0.470 55.279 54.840 -0.051 0.000 1.003 80 L CB -0.034 41.988 42.059 -0.060 0.000 1.328 80 L HN 0.438 nan 8.230 nan 0.000 0.540 81 S N 1.400 117.084 115.700 -0.027 0.000 2.369 81 S HA -0.341 4.134 4.470 0.007 0.000 0.225 81 S C 2.230 176.837 174.600 0.011 0.000 1.043 81 S CA 1.510 59.705 58.200 -0.008 0.000 1.074 81 S CB -0.440 62.757 63.200 -0.006 0.000 0.962 81 S HN 0.416 nan 8.310 nan 0.000 0.433 82 A N 1.600 124.429 122.820 0.016 0.000 1.892 82 A HA 0.015 4.340 4.320 0.007 0.000 0.218 82 A C 2.360 179.980 177.584 0.060 0.000 1.188 82 A CA 1.809 53.866 52.037 0.034 0.000 0.631 82 A CB -0.997 18.020 19.000 0.029 0.000 0.822 82 A HN 0.515 nan 8.150 nan 0.000 0.447 83 L N -0.352 120.914 121.223 0.072 0.000 2.093 83 L HA -0.104 4.241 4.340 0.007 0.000 0.208 83 L C 2.824 179.812 176.870 0.196 0.000 1.085 83 L CA 1.926 56.859 54.840 0.154 0.000 0.755 83 L CB -0.348 41.783 42.059 0.120 0.000 0.904 83 L HN 0.322 nan 8.230 nan 0.000 0.435 84 S N -0.666 115.078 115.700 0.073 0.000 2.368 84 S HA -0.197 4.278 4.470 0.007 0.000 0.225 84 S C 1.558 176.164 174.600 0.010 0.000 1.030 84 S CA 1.325 59.545 58.200 0.034 0.000 0.999 84 S CB -0.340 62.849 63.200 -0.019 0.000 0.844 84 S HN 0.461 nan 8.310 nan 0.000 0.459 85 D N 1.276 121.674 120.400 -0.003 0.000 2.088 85 D HA -0.092 4.552 4.640 0.007 0.000 0.191 85 D C 1.999 178.256 176.300 -0.072 0.000 0.992 85 D CA 0.841 54.813 54.000 -0.046 0.000 0.831 85 D CB -0.698 40.139 40.800 0.063 0.000 0.973 85 D HN 0.201 nan 8.370 nan 0.000 0.447 86 L N 0.798 122.030 121.223 0.016 0.000 1.997 86 L HA -0.261 4.083 4.340 0.007 0.000 0.216 86 L C 2.151 178.961 176.870 -0.098 0.000 1.074 86 L CA 2.070 56.894 54.840 -0.027 0.000 0.763 86 L CB -0.918 41.133 42.059 -0.014 0.000 0.890 86 L HN 0.126 nan 8.230 nan 0.000 0.434 87 H N -0.628 118.438 119.070 -0.006 0.000 2.353 87 H HA 0.007 4.566 4.556 0.005 0.000 0.300 87 H C 2.146 177.369 175.328 -0.175 0.000 1.090 87 H CA 1.655 57.732 56.048 0.048 0.000 1.327 87 H CB -0.524 29.407 29.762 0.282 0.000 1.383 87 H HN 0.538 nan 8.280 nan 0.000 0.508 88 A N 0.319 122.995 122.820 -0.240 0.000 1.898 88 A HA -0.151 4.174 4.320 0.007 0.000 0.216 88 A C 1.444 178.655 177.584 -0.623 0.000 1.181 88 A CA 1.670 53.256 52.037 -0.752 0.000 0.620 88 A CB -0.172 18.426 19.000 -0.669 0.000 0.819 88 A HN 0.471 nan 8.150 nan 0.000 0.442 89 H N -1.741 117.228 119.070 -0.169 0.000 2.729 89 H HA 0.183 4.741 4.556 0.003 0.000 0.263 89 H C 1.728 176.990 175.328 -0.110 0.000 0.961 89 H CA 1.209 57.179 56.048 -0.129 0.000 1.217 89 H CB 0.300 30.016 29.762 -0.077 0.000 1.447 89 H HN 0.648 nan 8.280 nan 0.000 0.496 90 K N 0.933 121.315 120.400 -0.031 0.000 2.274 90 K HA 0.121 4.445 4.320 0.007 0.000 0.219 90 K C 1.817 178.362 176.600 -0.091 0.000 1.058 90 K CA 0.066 56.321 56.287 -0.053 0.000 0.920 90 K CB 0.149 32.617 32.500 -0.052 0.000 1.124 90 K HN -0.032 nan 8.250 nan 0.000 0.464 91 L N 1.086 122.226 121.223 -0.138 0.000 2.017 91 L HA -0.010 4.335 4.340 0.007 0.000 0.208 91 L C 0.702 177.539 176.870 -0.055 0.000 1.073 91 L CA 1.119 55.876 54.840 -0.138 0.000 0.745 91 L CB -0.468 41.426 42.059 -0.275 0.000 0.894 91 L HN 0.340 nan 8.230 nan 0.000 0.432 92 R N -0.480 119.970 120.500 -0.083 0.000 3.333 92 R HA -0.138 4.206 4.340 0.007 0.000 0.256 92 R C -0.583 175.801 176.300 0.140 0.000 1.010 92 R CA -0.157 55.901 56.100 -0.070 0.000 0.680 92 R CB -2.070 28.193 30.300 -0.062 0.000 1.102 92 R HN 0.116 nan 8.270 nan 0.000 0.440 93 V N 0.976 120.986 119.914 0.160 0.000 2.655 93 V HA -0.021 4.103 4.120 0.007 0.000 0.300 93 V C 1.263 177.504 176.094 0.244 0.000 1.044 93 V CA 0.001 62.238 62.300 -0.105 0.000 1.095 93 V CB 1.051 32.660 31.823 -0.357 0.000 0.952 93 V HN 0.207 nan 8.190 nan 0.000 0.485 94 D N 6.023 126.544 120.400 0.202 0.000 2.455 94 D HA 0.052 4.697 4.640 0.007 0.000 0.241 94 D C -1.578 174.844 176.300 0.203 0.000 1.138 94 D CA -1.241 52.915 54.000 0.260 0.000 0.877 94 D CB 1.882 42.830 40.800 0.247 0.000 1.187 94 D HN 0.271 nan 8.370 nan 0.000 0.451 95 P HA -0.153 nan 4.420 nan 0.000 0.218 95 P C 1.451 178.836 177.300 0.142 0.000 1.146 95 P CA 0.561 63.708 63.100 0.079 0.000 0.813 95 P CB 0.290 31.896 31.700 -0.157 0.000 0.778 96 V N -0.600 119.364 119.914 0.082 0.000 2.490 96 V HA -0.243 3.882 4.120 0.007 0.000 0.250 96 V C 1.728 177.828 176.094 0.010 0.000 1.061 96 V CA 1.978 64.300 62.300 0.035 0.000 1.064 96 V CB -1.519 30.319 31.823 0.025 0.000 0.670 96 V HN 0.182 nan 8.190 nan 0.000 0.461 97 N N -0.096 118.604 118.700 -0.000 0.000 2.381 97 N HA -0.072 4.672 4.740 0.007 0.000 0.182 97 N C 1.552 176.945 175.510 -0.196 0.000 1.025 97 N CA 1.009 53.984 53.050 -0.126 0.000 0.888 97 N CB -0.294 38.064 38.487 -0.214 0.000 0.965 97 N HN 0.448 nan 8.380 nan 0.000 0.438 98 F N 1.421 121.298 119.950 -0.121 0.000 2.216 98 F HA -0.069 4.462 4.527 0.006 0.000 0.300 98 F C 1.951 177.683 175.800 -0.112 0.000 1.085 98 F CA 0.961 58.885 58.000 -0.127 0.000 1.326 98 F CB -0.074 38.825 39.000 -0.169 0.000 1.027 98 F HN -0.022 nan 8.300 nan 0.000 0.497 99 K N 0.274 120.700 120.400 0.044 0.000 2.148 99 K HA -0.103 4.222 4.320 0.007 0.000 0.204 99 K C 1.885 178.436 176.600 -0.080 0.000 1.050 99 K CA 1.149 57.425 56.287 -0.018 0.000 0.942 99 K CB -0.342 32.128 32.500 -0.050 0.000 0.724 99 K HN 0.322 nan 8.250 nan 0.000 0.446 100 L N 0.851 121.960 121.223 -0.191 0.000 2.044 100 L HA -0.100 4.244 4.340 0.007 0.000 0.205 100 L C 2.454 179.262 176.870 -0.103 0.000 1.075 100 L CA 0.784 55.409 54.840 -0.358 0.000 0.747 100 L CB -0.477 41.222 42.059 -0.599 0.000 0.903 100 L HN 0.190 nan 8.230 nan 0.000 0.435 101 L N -0.493 120.683 121.223 -0.079 0.000 2.056 101 L HA -0.184 4.161 4.340 0.007 0.000 0.207 101 L C 2.689 179.574 176.870 0.026 0.000 1.078 101 L CA 1.361 56.182 54.840 -0.033 0.000 0.749 101 L CB -0.100 41.911 42.059 -0.079 0.000 0.901 101 L HN 0.278 nan 8.230 nan 0.000 0.433 102 S N -1.050 114.675 115.700 0.041 0.000 2.359 102 S HA -0.292 4.182 4.470 0.007 0.000 0.224 102 S C 1.779 176.452 174.600 0.121 0.000 1.035 102 S CA 1.682 59.928 58.200 0.076 0.000 1.018 102 S CB -0.498 62.743 63.200 0.068 0.000 0.876 102 S HN 0.649 nan 8.310 nan 0.000 0.448 103 H N 0.521 119.616 119.070 0.043 0.000 2.319 103 H HA -0.083 4.477 4.556 0.007 0.000 0.299 103 H C 2.105 177.489 175.328 0.093 0.000 1.092 103 H CA 1.895 57.992 56.048 0.082 0.000 1.302 103 H CB -0.733 29.076 29.762 0.078 0.000 1.373 103 H HN 0.369 nan 8.280 nan 0.000 0.497 104 C N -0.000 119.308 119.300 0.014 0.000 2.419 104 C HA -0.053 4.411 4.460 0.007 0.000 0.281 104 C C 2.709 177.661 174.990 -0.063 0.000 1.336 104 C CA 0.525 59.517 59.018 -0.042 0.000 1.770 104 C CB -1.125 26.658 27.740 0.071 0.000 1.929 104 C HN 0.550 nan 8.230 nan 0.000 0.509 105 L N 0.157 121.379 121.223 -0.002 0.000 2.131 105 L HA 0.034 4.379 4.340 0.007 0.000 0.206 105 L C 2.297 179.178 176.870 0.018 0.000 1.087 105 L CA 1.572 56.443 54.840 0.052 0.000 0.767 105 L CB -0.995 41.136 42.059 0.121 0.000 0.917 105 L HN 0.301 nan 8.230 nan 0.000 0.441 106 L N -1.970 119.248 121.223 -0.008 0.000 1.994 106 L HA -0.217 4.128 4.340 0.007 0.000 0.208 106 L C 2.457 179.139 176.870 -0.312 0.000 1.071 106 L CA 0.938 55.749 54.840 -0.048 0.000 0.745 106 L CB -0.726 41.371 42.059 0.062 0.000 0.892 106 L HN 0.021 nan 8.230 nan 0.000 0.431 107 V N -0.210 119.508 119.914 -0.325 0.000 2.278 107 V HA -0.358 3.767 4.120 0.007 0.000 0.251 107 V C 2.573 178.467 176.094 -0.333 0.000 1.062 107 V CA 2.542 64.624 62.300 -0.363 0.000 1.038 107 V CB -0.941 30.673 31.823 -0.348 0.000 0.646 107 V HN 0.527 nan 8.190 nan 0.000 0.447 108 T N 0.093 114.508 114.554 -0.231 0.000 2.746 108 T HA -0.105 4.250 4.350 0.007 0.000 0.267 108 T C 1.860 176.422 174.700 -0.229 0.000 1.039 108 T CA 1.482 63.476 62.100 -0.176 0.000 1.142 108 T CB -0.253 68.563 68.868 -0.085 0.000 0.866 108 T HN 0.307 nan 8.240 nan 0.000 0.444 109 L N 0.706 121.786 121.223 -0.237 0.000 2.027 109 L HA -0.051 4.293 4.340 0.007 0.000 0.206 109 L C 3.128 179.739 176.870 -0.432 0.000 1.074 109 L CA 1.178 55.889 54.840 -0.215 0.000 0.745 109 L CB -0.790 41.269 42.059 0.000 0.000 0.898 109 L HN 0.244 nan 8.230 nan 0.000 0.433 110 A N 0.316 122.610 122.820 -0.876 0.000 1.892 110 A HA -0.257 4.067 4.320 0.007 0.000 0.218 110 A C 2.440 179.711 177.584 -0.521 0.000 1.188 110 A CA 2.062 53.438 52.037 -1.101 0.000 0.631 110 A CB -0.767 17.431 19.000 -1.336 0.000 0.822 110 A HN 0.434 nan 8.150 nan 0.000 0.447 111 A N -2.387 120.151 122.820 -0.471 0.000 2.119 111 A HA -0.075 4.249 4.320 0.007 0.000 0.217 111 A C 1.872 179.113 177.584 -0.572 0.000 1.153 111 A CA 1.401 53.154 52.037 -0.473 0.000 0.692 111 A CB -0.558 18.127 19.000 -0.527 0.000 0.799 111 A HN 0.705 nan 8.150 nan 0.000 0.458 112 H N -1.953 116.904 119.070 -0.354 0.000 2.855 112 H HA 0.335 4.896 4.556 0.008 0.000 0.259 112 H C 0.017 175.239 175.328 -0.178 0.000 0.972 112 H CA 0.236 56.087 56.048 -0.329 0.000 1.213 112 H CB 0.549 29.915 29.762 -0.661 0.000 1.451 112 H HN 0.274 nan 8.280 nan 0.000 0.484 113 L N 3.221 124.418 121.223 -0.043 0.000 2.839 113 L HA 0.180 4.524 4.340 0.007 0.000 0.259 113 L C -1.652 175.247 176.870 0.049 0.000 1.369 113 L CA -1.241 53.617 54.840 0.030 0.000 0.845 113 L CB 1.317 43.425 42.059 0.083 0.000 1.181 113 L HN -0.039 nan 8.230 nan 0.000 0.529 114 P HA -0.283 nan 4.420 nan 0.000 0.213 114 P C 1.519 178.866 177.300 0.079 0.000 1.176 114 P CA 1.976 65.095 63.100 0.032 0.000 0.919 114 P CB 0.397 32.092 31.700 -0.009 0.000 0.791 115 A N 0.046 122.900 122.820 0.055 0.000 1.948 115 A HA -0.225 4.100 4.320 0.007 0.000 0.220 115 A C 2.080 179.709 177.584 0.074 0.000 1.177 115 A CA 2.220 54.290 52.037 0.055 0.000 0.636 115 A CB -1.271 17.751 19.000 0.038 0.000 0.815 115 A HN 0.202 nan 8.150 nan 0.000 0.449 116 E N -1.566 118.692 120.200 0.096 0.000 2.299 116 E HA 0.069 4.423 4.350 0.007 0.000 0.193 116 E C 0.489 177.182 176.600 0.154 0.000 0.998 116 E CA 0.094 56.559 56.400 0.108 0.000 0.851 116 E CB -0.177 29.589 29.700 0.111 0.000 0.795 116 E HN 0.565 nan 8.360 nan 0.000 0.492 117 F N 2.589 122.548 119.950 0.016 0.000 2.705 117 F HA 0.094 4.625 4.527 0.007 0.000 0.355 117 F C 0.439 176.262 175.800 0.039 0.000 1.172 117 F CA -0.436 57.575 58.000 0.017 0.000 1.332 117 F CB -0.626 38.359 39.000 -0.025 0.000 1.621 117 F HN -0.192 nan 8.300 nan 0.000 0.605 118 T N -0.164 114.337 114.554 -0.088 0.000 2.813 118 T HA 0.213 4.567 4.350 0.007 0.000 0.297 118 T C -1.520 173.066 174.700 -0.191 0.000 1.036 118 T CA -1.497 60.550 62.100 -0.088 0.000 1.044 118 T CB 1.264 70.109 68.868 -0.038 0.000 0.993 118 T HN 0.084 nan 8.240 nan 0.000 0.535 119 P HA -0.043 nan 4.420 nan 0.000 0.215 119 P C 1.628 178.858 177.300 -0.115 0.000 1.153 119 P CA 1.600 64.641 63.100 -0.098 0.000 0.853 119 P CB -0.293 31.376 31.700 -0.052 0.000 0.788 120 A N -0.838 121.930 122.820 -0.086 0.000 1.930 120 A HA -0.120 4.204 4.320 0.007 0.000 0.217 120 A C 2.288 179.828 177.584 -0.073 0.000 1.175 120 A CA 1.561 53.557 52.037 -0.068 0.000 0.627 120 A CB -1.585 17.389 19.000 -0.044 0.000 0.815 120 A HN 0.039 nan 8.150 nan 0.000 0.443 121 V N -0.641 119.212 119.914 -0.101 0.000 2.453 121 V HA -0.252 3.873 4.120 0.007 0.000 0.247 121 V C 2.356 178.376 176.094 -0.123 0.000 1.048 121 V CA 2.088 64.332 62.300 -0.092 0.000 1.049 121 V CB -1.038 30.741 31.823 -0.072 0.000 0.672 121 V HN 0.852 nan 8.190 nan 0.000 0.457 122 H N 0.388 119.174 119.070 -0.473 0.000 2.319 122 H HA -0.199 4.361 4.556 0.007 0.000 0.299 122 H C 2.275 177.514 175.328 -0.150 0.000 1.092 122 H CA 1.499 57.218 56.048 -0.550 0.000 1.302 122 H CB 0.096 29.416 29.762 -0.736 0.000 1.373 122 H HN 0.412 nan 8.280 nan 0.000 0.497 123 A N 0.188 122.983 122.820 -0.041 0.000 1.883 123 A HA -0.194 4.131 4.320 0.007 0.000 0.217 123 A C 2.603 180.206 177.584 0.031 0.000 1.186 123 A CA 1.928 53.936 52.037 -0.049 0.000 0.624 123 A CB -0.859 18.091 19.000 -0.084 0.000 0.822 123 A HN 0.511 nan 8.150 nan 0.000 0.444 124 S N -0.150 115.571 115.700 0.034 0.000 2.356 124 S HA -0.092 4.382 4.470 0.007 0.000 0.223 124 S C 1.857 176.540 174.600 0.137 0.000 1.032 124 S CA 1.460 59.697 58.200 0.062 0.000 1.005 124 S CB -0.498 62.718 63.200 0.026 0.000 0.867 124 S HN 0.484 nan 8.310 nan 0.000 0.449 125 L N 1.123 122.445 121.223 0.165 0.000 2.083 125 L HA -0.184 4.160 4.340 0.007 0.000 0.209 125 L C 2.390 179.439 176.870 0.299 0.000 1.083 125 L CA 1.451 56.453 54.840 0.270 0.000 0.752 125 L CB -0.552 41.684 42.059 0.294 0.000 0.899 125 L HN 0.278 nan 8.230 nan 0.000 0.433 126 D N 0.106 120.654 120.400 0.246 0.000 2.097 126 D HA -0.200 4.445 4.640 0.007 0.000 0.195 126 D C 2.185 178.565 176.300 0.133 0.000 0.989 126 D CA 1.384 55.504 54.000 0.201 0.000 0.827 126 D CB 0.143 41.057 40.800 0.190 0.000 0.966 126 D HN 0.078 nan 8.370 nan 0.000 0.456 127 K N -0.861 119.612 120.400 0.121 0.000 2.063 127 K HA -0.158 4.167 4.320 0.007 0.000 0.208 127 K C 2.092 178.750 176.600 0.097 0.000 1.048 127 K CA 1.060 57.398 56.287 0.085 0.000 0.928 127 K CB -0.362 32.184 32.500 0.078 0.000 0.713 127 K HN 0.207 nan 8.250 nan 0.000 0.442 128 F N 1.760 121.713 119.950 0.005 0.000 2.075 128 F HA -0.163 4.367 4.527 0.006 0.000 0.297 128 F C 1.745 177.529 175.800 -0.026 0.000 1.113 128 F CA 1.359 59.349 58.000 -0.016 0.000 1.218 128 F CB -0.306 38.685 39.000 -0.015 0.000 0.984 128 F HN -0.113 nan 8.300 nan 0.000 0.472 129 L N -0.040 121.105 121.223 -0.130 0.000 2.083 129 L HA -0.169 4.176 4.340 0.007 0.000 0.209 129 L C 2.794 179.542 176.870 -0.203 0.000 1.083 129 L CA 1.029 55.725 54.840 -0.239 0.000 0.752 129 L CB -1.196 40.856 42.059 -0.011 0.000 0.899 129 L HN 0.286 nan 8.230 nan 0.000 0.433 130 A N -0.255 122.500 122.820 -0.107 0.000 1.877 130 A HA -0.204 4.120 4.320 0.007 0.000 0.216 130 A C 2.510 179.996 177.584 -0.162 0.000 1.186 130 A CA 2.166 54.143 52.037 -0.101 0.000 0.620 130 A CB -0.666 18.305 19.000 -0.048 0.000 0.822 130 A HN 0.402 nan 8.150 nan 0.000 0.443 131 S N -0.296 115.299 115.700 -0.174 0.000 2.368 131 S HA -0.137 4.338 4.470 0.007 0.000 0.225 131 S C 1.845 176.288 174.600 -0.261 0.000 1.030 131 S CA 1.411 59.502 58.200 -0.182 0.000 0.999 131 S CB -0.595 62.531 63.200 -0.123 0.000 0.844 131 S HN 0.323 nan 8.310 nan 0.000 0.459 132 V N 1.776 121.455 119.914 -0.391 0.000 2.343 132 V HA -0.164 3.960 4.120 0.007 0.000 0.247 132 V C 2.476 178.374 176.094 -0.327 0.000 1.051 132 V CA 1.868 63.929 62.300 -0.399 0.000 1.036 132 V CB -0.871 30.603 31.823 -0.582 0.000 0.654 132 V HN 0.439 nan 8.190 nan 0.000 0.451 133 S N -0.544 114.972 115.700 -0.306 0.000 2.368 133 S HA -0.194 4.280 4.470 0.007 0.000 0.225 133 S C 2.095 176.399 174.600 -0.494 0.000 1.030 133 S CA 1.905 59.872 58.200 -0.389 0.000 0.999 133 S CB -0.371 62.694 63.200 -0.226 0.000 0.844 133 S HN 0.680 nan 8.310 nan 0.000 0.459 134 T N 2.101 116.454 114.554 -0.335 0.000 2.708 134 T HA -0.070 4.284 4.350 0.007 0.000 0.266 134 T C 1.944 176.474 174.700 -0.284 0.000 1.037 134 T CA 1.315 63.244 62.100 -0.286 0.000 1.146 134 T CB -0.434 68.321 68.868 -0.189 0.000 0.865 134 T HN 0.182 nan 8.240 nan 0.000 0.435 135 V N 1.604 121.366 119.914 -0.254 0.000 2.295 135 V HA -0.101 4.023 4.120 0.007 0.000 0.246 135 V C 2.473 178.425 176.094 -0.237 0.000 1.049 135 V CA 1.419 63.597 62.300 -0.203 0.000 1.024 135 V CB -0.640 31.085 31.823 -0.164 0.000 0.648 135 V HN 0.458 nan 8.190 nan 0.000 0.447 136 L N 0.638 121.653 121.223 -0.347 0.000 2.362 136 L HA -0.092 4.253 4.340 0.007 0.000 0.219 136 L C 2.141 178.760 176.870 -0.417 0.000 1.134 136 L CA 1.912 56.518 54.840 -0.391 0.000 0.807 136 L CB -0.687 41.057 42.059 -0.526 0.000 0.927 136 L HN 0.634 nan 8.230 nan 0.000 0.447 137 T N -5.912 108.301 114.554 -0.568 0.000 3.084 137 T HA 0.047 4.401 4.350 0.007 0.000 0.270 137 T C 1.656 176.176 174.700 -0.299 0.000 1.008 137 T CA 0.364 62.051 62.100 -0.687 0.000 0.900 137 T CB 0.248 68.456 68.868 -1.100 0.000 1.084 137 T HN 0.261 nan 8.240 nan 0.000 0.538 138 S N 2.141 117.738 115.700 -0.172 0.000 2.423 138 S HA 0.009 4.483 4.470 0.007 0.000 0.231 138 S C 1.545 176.148 174.600 0.005 0.000 1.014 138 S CA 0.376 58.525 58.200 -0.086 0.000 0.965 138 S CB -0.465 62.683 63.200 -0.087 0.000 0.785 138 S HN 0.548 nan 8.310 nan 0.000 0.495 139 K N -0.248 120.186 120.400 0.057 0.000 2.437 139 K HA 0.293 4.617 4.320 0.007 0.000 0.205 139 K C 0.449 177.110 176.600 0.102 0.000 1.026 139 K CA -0.235 56.089 56.287 0.062 0.000 1.153 139 K CB -0.061 32.430 32.500 -0.016 0.000 0.863 139 K HN 0.422 nan 8.250 nan 0.000 0.502 140 Y N 1.793 122.050 120.300 -0.072 0.000 2.274 140 Y HA -0.227 4.326 4.550 0.006 0.000 0.290 140 Y C 1.104 177.015 175.900 0.019 0.000 1.145 140 Y CA 0.788 58.864 58.100 -0.039 0.000 1.203 140 Y CB 0.342 38.776 38.460 -0.043 0.000 0.984 140 Y HN 0.153 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.595 120.500 0.158 0.000 2.786 141 R HA 0.000 4.344 4.340 0.007 0.000 0.208 141 R CA 0.000 56.161 56.100 0.102 0.000 0.921 141 R CB 0.000 30.355 30.300 0.093 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535