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 1sdl_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.104 176.094 0.017 0.000 1.182 1 V CA 0.000 62.307 62.300 0.011 0.000 1.235 1 V CB 0.000 31.825 31.823 0.004 0.000 1.184 2 L N 1.190 122.429 121.223 0.027 0.000 3.639 2 L HA -0.117 4.222 4.340 -0.001 0.000 0.648 2 L C 0.593 177.476 176.870 0.021 0.000 1.130 2 L CA 1.853 56.715 54.840 0.036 0.000 1.057 2 L CB -1.175 40.920 42.059 0.061 0.000 1.428 2 L HN 1.122 nan 8.230 nan 0.000 0.829 3 S N 2.830 118.540 115.700 0.017 0.000 2.565 3 S HA 0.586 5.055 4.470 -0.001 0.000 0.274 3 S C -0.803 173.799 174.600 0.005 0.000 1.309 3 S CA -0.945 57.260 58.200 0.009 0.000 1.043 3 S CB 1.232 64.438 63.200 0.009 0.000 0.939 3 S HN 0.377 nan 8.310 nan 0.000 0.504 4 P HA -0.124 nan 4.420 nan 0.000 0.216 4 P C 1.033 178.330 177.300 -0.005 0.000 1.157 4 P CA 1.776 64.874 63.100 -0.003 0.000 0.880 4 P CB -0.102 31.596 31.700 -0.003 0.000 0.791 5 A N -0.831 121.987 122.820 -0.003 0.000 2.119 5 A HA -0.118 4.201 4.320 -0.001 0.000 0.216 5 A C 1.935 179.517 177.584 -0.003 0.000 1.152 5 A CA 1.266 53.301 52.037 -0.004 0.000 0.708 5 A CB -0.946 18.052 19.000 -0.003 0.000 0.805 5 A HN 0.072 nan 8.150 nan 0.000 0.460 6 D N 0.775 121.175 120.400 0.000 0.000 2.103 6 D HA -0.051 4.588 4.640 -0.001 0.000 0.199 6 D C 0.394 176.685 176.300 -0.016 0.000 0.978 6 D CA 0.921 54.924 54.000 0.005 0.000 0.829 6 D CB -0.088 40.725 40.800 0.023 0.000 0.981 6 D HN 0.551 nan 8.370 nan 0.000 0.464 7 K N 0.350 120.734 120.400 -0.027 0.000 2.298 7 K HA 0.251 4.571 4.320 -0.001 0.000 0.280 7 K C 0.497 177.074 176.600 -0.039 0.000 1.032 7 K CA 0.086 56.338 56.287 -0.058 0.000 0.958 7 K CB 1.778 34.245 32.500 -0.055 0.000 0.978 7 K HN -0.166 nan 8.250 nan 0.000 0.472 8 T N 0.716 115.245 114.554 -0.042 0.000 7.497 8 T HA -0.185 4.165 4.350 -0.001 0.000 0.296 8 T C 1.066 175.763 174.700 -0.004 0.000 2.115 8 T CA 1.056 63.145 62.100 -0.018 0.000 3.589 8 T CB -1.427 67.435 68.868 -0.011 0.000 1.197 8 T HN 0.854 nan 8.240 nan 0.000 0.522 9 N N 0.050 118.746 118.700 -0.006 0.000 2.173 9 N HA 0.061 4.800 4.740 -0.001 0.000 0.184 9 N C 1.737 177.257 175.510 0.016 0.000 1.025 9 N CA 1.419 54.476 53.050 0.011 0.000 0.852 9 N CB 0.159 38.652 38.487 0.010 0.000 0.998 9 N HN 0.257 nan 8.380 nan 0.000 0.427 10 V N 1.589 121.483 119.914 -0.034 0.000 2.244 10 V HA -0.223 3.897 4.120 -0.001 0.000 0.244 10 V C 2.040 178.102 176.094 -0.053 0.000 1.042 10 V CA 1.660 63.899 62.300 -0.102 0.000 1.006 10 V CB -0.411 31.202 31.823 -0.349 0.000 0.641 10 V HN 0.212 nan 8.190 nan 0.000 0.446 11 K N 0.045 120.401 120.400 -0.073 0.000 2.074 11 K HA -0.213 4.106 4.320 -0.001 0.000 0.209 11 K C 2.219 178.852 176.600 0.055 0.000 1.048 11 K CA 1.755 58.036 56.287 -0.010 0.000 0.926 11 K CB -0.528 31.955 32.500 -0.028 0.000 0.713 11 K HN 0.499 nan 8.250 nan 0.000 0.444 12 A N 0.850 123.695 122.820 0.042 0.000 1.873 12 A HA -0.103 4.216 4.320 -0.001 0.000 0.215 12 A C 2.321 179.954 177.584 0.083 0.000 1.186 12 A CA 1.854 53.923 52.037 0.053 0.000 0.616 12 A CB -0.816 18.206 19.000 0.037 0.000 0.823 12 A HN 0.356 nan 8.150 nan 0.000 0.442 13 A N -1.629 121.258 122.820 0.112 0.000 1.902 13 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 13 A C 2.147 179.849 177.584 0.197 0.000 1.181 13 A CA 1.257 53.388 52.037 0.156 0.000 0.623 13 A CB -0.910 18.209 19.000 0.197 0.000 0.818 13 A HN 0.814 nan 8.150 nan 0.000 0.443 14 W N 0.646 121.950 121.300 0.007 0.000 2.374 14 W HA -0.142 4.517 4.660 -0.001 0.000 0.288 14 W C 2.173 178.706 176.519 0.022 0.000 1.218 14 W CA 1.154 58.508 57.345 0.016 0.000 1.245 14 W CB -0.281 29.160 29.460 -0.032 0.000 1.126 14 W HN 0.443 nan 8.180 nan 0.000 0.545 15 G N 1.055 109.921 108.800 0.111 0.000 2.469 15 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.219 15 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.219 15 G C 1.497 176.380 174.900 -0.028 0.000 1.150 15 G CA 1.037 46.155 45.100 0.031 0.000 0.763 15 G HN 0.150 nan 8.290 nan 0.000 0.561 16 K N 0.424 120.815 120.400 -0.014 0.000 2.366 16 K HA 0.120 4.439 4.320 -0.001 0.000 0.198 16 K C 2.421 178.993 176.600 -0.046 0.000 1.044 16 K CA 0.326 56.607 56.287 -0.010 0.000 0.973 16 K CB -0.263 32.255 32.500 0.029 0.000 0.767 16 K HN 0.324 nan 8.250 nan 0.000 0.475 17 V N 1.301 121.112 119.914 -0.172 0.000 2.307 17 V HA -0.157 3.962 4.120 -0.001 0.000 0.245 17 V C 1.955 177.863 176.094 -0.310 0.000 1.045 17 V CA 1.722 63.848 62.300 -0.291 0.000 1.024 17 V CB -1.292 30.089 31.823 -0.738 0.000 0.651 17 V HN 0.540 nan 8.190 nan 0.000 0.449 18 G N 0.670 109.275 108.800 -0.324 0.000 2.698 18 G HA2 -0.419 3.541 3.960 -0.001 0.000 0.346 18 G HA3 -0.419 3.541 3.960 -0.001 0.000 0.346 18 G C 1.257 175.981 174.900 -0.293 0.000 1.287 18 G CA 1.247 46.204 45.100 -0.238 0.000 0.990 18 G HN 1.159 nan 8.290 nan 0.000 0.545 19 A N -1.121 121.518 122.820 -0.303 0.000 2.234 19 A HA 0.046 4.365 4.320 -0.001 0.000 0.216 19 A C 1.816 179.029 177.584 -0.617 0.000 1.167 19 A CA 2.154 53.949 52.037 -0.403 0.000 0.698 19 A CB -0.493 18.253 19.000 -0.423 0.000 0.779 19 A HN 0.714 nan 8.150 nan 0.000 0.475 20 H N -1.543 117.252 119.070 -0.459 0.000 2.592 20 H HA 0.283 4.838 4.556 -0.001 0.000 0.265 20 H C 2.381 177.187 175.328 -0.870 0.000 0.955 20 H CA 0.602 56.211 56.048 -0.731 0.000 1.175 20 H CB -0.128 28.953 29.762 -1.135 0.000 1.433 20 H HN 0.526 nan 8.280 nan 0.000 0.537 21 A N 1.148 123.637 122.820 -0.552 0.000 1.929 21 A HA -0.269 4.051 4.320 -0.001 0.000 0.221 21 A C 2.723 180.205 177.584 -0.171 0.000 1.211 21 A CA 2.238 54.041 52.037 -0.390 0.000 0.657 21 A CB -1.278 17.561 19.000 -0.268 0.000 0.827 21 A HN 0.480 nan 8.150 nan 0.000 0.462 22 G N -0.755 107.960 108.800 -0.142 0.000 2.404 22 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.215 22 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.215 22 G C 1.492 176.369 174.900 -0.039 0.000 1.174 22 G CA 1.143 46.212 45.100 -0.052 0.000 0.780 22 G HN 0.780 nan 8.290 nan 0.000 0.537 23 E N -0.560 119.582 120.200 -0.096 0.000 2.150 23 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 23 E C 1.978 178.632 176.600 0.090 0.000 0.985 23 E CA 0.726 57.115 56.400 -0.017 0.000 0.814 23 E CB -0.314 29.378 29.700 -0.012 0.000 0.752 23 E HN 0.461 nan 8.360 nan 0.000 0.466 24 Y N 0.787 121.024 120.300 -0.106 0.000 2.293 24 Y HA 0.077 4.626 4.550 -0.001 0.000 0.291 24 Y C 2.631 178.517 175.900 -0.024 0.000 1.137 24 Y CA 0.862 58.887 58.100 -0.125 0.000 1.202 24 Y CB -1.188 37.166 38.460 -0.176 0.000 0.990 24 Y HN 0.189 nan 8.280 nan 0.000 0.537 25 G N -0.224 108.675 108.800 0.165 0.000 2.421 25 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.216 25 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.216 25 G C 1.977 176.933 174.900 0.093 0.000 1.171 25 G CA 1.211 46.393 45.100 0.136 0.000 0.775 25 G HN 0.441 nan 8.290 nan 0.000 0.543 26 A N 0.595 123.466 122.820 0.086 0.000 1.933 26 A HA -0.024 4.295 4.320 -0.001 0.000 0.218 26 A C 2.144 179.763 177.584 0.060 0.000 1.175 26 A CA 2.038 54.121 52.037 0.078 0.000 0.628 26 A CB -0.455 18.585 19.000 0.066 0.000 0.814 26 A HN 0.491 nan 8.150 nan 0.000 0.444 27 E N -0.133 120.112 120.200 0.074 0.000 2.051 27 E HA -0.131 4.218 4.350 -0.001 0.000 0.192 27 E C 2.159 178.772 176.600 0.022 0.000 0.991 27 E CA 1.062 57.505 56.400 0.070 0.000 0.799 27 E CB -0.271 29.496 29.700 0.112 0.000 0.748 27 E HN 0.537 nan 8.360 nan 0.000 0.449 28 A N 1.009 123.838 122.820 0.016 0.000 1.908 28 A HA -0.185 4.135 4.320 -0.001 0.000 0.218 28 A C 2.205 179.722 177.584 -0.112 0.000 1.181 28 A CA 1.314 53.334 52.037 -0.028 0.000 0.627 28 A CB -0.726 18.281 19.000 0.011 0.000 0.818 28 A HN 0.316 nan 8.150 nan 0.000 0.445 29 L N -0.925 120.211 121.223 -0.145 0.000 2.017 29 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 29 L C 2.718 179.257 176.870 -0.551 0.000 1.073 29 L CA 1.942 56.531 54.840 -0.417 0.000 0.745 29 L CB -0.522 41.371 42.059 -0.276 0.000 0.894 29 L HN 0.637 nan 8.230 nan 0.000 0.432 30 E N 0.355 120.484 120.200 -0.119 0.000 2.110 30 E HA -0.244 4.105 4.350 -0.001 0.000 0.193 30 E C 2.340 178.950 176.600 0.016 0.000 0.988 30 E CA 1.083 57.532 56.400 0.081 0.000 0.804 30 E CB 0.092 29.871 29.700 0.131 0.000 0.745 30 E HN 0.346 nan 8.360 nan 0.000 0.458 31 R N 0.013 120.489 120.500 -0.041 0.000 2.073 31 R HA -0.133 4.207 4.340 -0.001 0.000 0.234 31 R C 2.588 178.857 176.300 -0.052 0.000 1.134 31 R CA 1.853 57.929 56.100 -0.040 0.000 0.952 31 R CB -0.350 29.923 30.300 -0.046 0.000 0.850 31 R HN 0.344 nan 8.270 nan 0.000 0.433 32 M N 0.045 119.581 119.600 -0.108 0.000 2.117 32 M HA -0.179 4.301 4.480 -0.001 0.000 0.262 32 M C 1.429 177.734 176.300 0.009 0.000 1.065 32 M CA 1.774 57.061 55.300 -0.022 0.000 1.114 32 M CB -0.060 32.432 32.600 -0.181 0.000 1.361 32 M HN 0.020 nan 8.290 nan 0.000 0.408 33 F N 0.805 120.783 119.950 0.047 0.000 2.095 33 F HA -0.205 4.321 4.527 -0.001 0.000 0.298 33 F C 2.161 177.964 175.800 0.004 0.000 1.104 33 F CA 1.372 59.386 58.000 0.023 0.000 1.232 33 F CB -1.190 37.795 39.000 -0.025 0.000 0.987 33 F HN 0.150 nan 8.300 nan 0.000 0.475 34 L N -1.207 120.106 121.223 0.150 0.000 2.072 34 L HA -0.164 4.175 4.340 -0.001 0.000 0.205 34 L C 2.357 179.175 176.870 -0.086 0.000 1.079 34 L CA 1.293 56.156 54.840 0.038 0.000 0.752 34 L CB -0.704 41.365 42.059 0.016 0.000 0.906 34 L HN 0.061 nan 8.230 nan 0.000 0.436 35 S N -0.741 114.822 115.700 -0.228 0.000 2.406 35 S HA 0.043 4.512 4.470 -0.001 0.000 0.224 35 S C 0.394 174.494 174.600 -0.834 0.000 1.030 35 S CA 0.706 58.537 58.200 -0.615 0.000 0.958 35 S CB 0.035 62.625 63.200 -1.016 0.000 0.811 35 S HN 0.199 nan 8.310 nan 0.000 0.489 36 F N 1.045 121.039 119.950 0.074 0.000 2.531 36 F HA 0.412 4.939 4.527 -0.000 0.000 0.333 36 F C -2.319 173.552 175.800 0.119 0.000 1.292 36 F CA -2.613 55.435 58.000 0.080 0.000 1.184 36 F CB 0.766 39.805 39.000 0.065 0.000 1.426 36 F HN -0.048 nan 8.300 nan 0.000 0.559 37 P HA -0.193 nan 4.420 nan 0.000 0.219 37 P C 1.695 179.109 177.300 0.190 0.000 1.144 37 P CA 1.718 64.920 63.100 0.170 0.000 0.806 37 P CB -0.212 31.545 31.700 0.095 0.000 0.771 38 T N -3.646 111.029 114.554 0.202 0.000 2.929 38 T HA -0.160 4.190 4.350 -0.001 0.000 0.271 38 T C 1.698 176.542 174.700 0.239 0.000 1.085 38 T CA 1.864 64.069 62.100 0.174 0.000 1.125 38 T CB -1.771 67.191 68.868 0.158 0.000 0.874 38 T HN 0.273 nan 8.240 nan 0.000 0.494 39 T N 0.637 115.390 114.554 0.331 0.000 2.962 39 T HA 0.002 4.351 4.350 -0.001 0.000 0.270 39 T C 1.754 176.792 174.700 0.562 0.000 1.088 39 T CA 0.614 62.992 62.100 0.464 0.000 1.127 39 T CB -0.476 68.628 68.868 0.394 0.000 0.883 39 T HN 0.492 nan 8.240 nan 0.000 0.493 40 K N 1.417 122.046 120.400 0.382 0.000 2.362 40 K HA -0.041 4.279 4.320 -0.001 0.000 0.200 40 K C 2.432 179.132 176.600 0.166 0.000 1.046 40 K CA 1.472 57.867 56.287 0.181 0.000 0.952 40 K CB -0.575 31.911 32.500 -0.024 0.000 0.753 40 K HN 0.639 nan 8.250 nan 0.000 0.466 41 T N -0.851 113.775 114.554 0.119 0.000 2.897 41 T HA -0.173 4.176 4.350 -0.001 0.000 0.271 41 T C 1.493 176.125 174.700 -0.113 0.000 1.084 41 T CA 0.984 63.050 62.100 -0.057 0.000 1.123 41 T CB -0.404 68.319 68.868 -0.242 0.000 0.865 41 T HN 0.225 nan 8.240 nan 0.000 0.496 42 Y N 0.211 120.564 120.300 0.089 0.000 2.583 42 Y HA 0.328 4.878 4.550 -0.001 0.000 0.293 42 Y C 0.532 176.233 175.900 -0.331 0.000 1.157 42 Y CA -0.393 57.637 58.100 -0.116 0.000 1.315 42 Y CB -0.142 38.206 38.460 -0.187 0.000 1.021 42 Y HN 0.219 nan 8.280 nan 0.000 0.536 43 F N 0.102 120.042 119.950 -0.017 0.000 2.831 43 F HA 0.321 4.848 4.527 -0.000 0.000 0.355 43 F C -1.579 174.173 175.800 -0.079 0.000 1.341 43 F CA -2.844 55.009 58.000 -0.246 0.000 1.201 43 F CB 0.158 38.720 39.000 -0.730 0.000 1.058 43 F HN -0.112 nan 8.300 nan 0.000 0.514 44 P HA -0.271 nan 4.420 nan 0.000 0.216 44 P C 1.329 178.788 177.300 0.265 0.000 1.157 44 P CA 1.991 65.208 63.100 0.195 0.000 0.880 44 P CB -0.239 31.553 31.700 0.153 0.000 0.791 45 H N -2.539 116.618 119.070 0.146 0.000 2.562 45 H HA 0.174 4.729 4.556 -0.001 0.000 0.274 45 H C 0.061 175.609 175.328 0.366 0.000 1.038 45 H CA -0.286 55.891 56.048 0.215 0.000 1.161 45 H CB -1.261 28.624 29.762 0.204 0.000 1.318 45 H HN 0.076 nan 8.280 nan 0.000 0.617 46 F N 1.074 120.881 119.950 -0.238 0.000 2.575 46 F HA 0.263 4.789 4.527 -0.001 0.000 0.330 46 F C 0.025 175.739 175.800 -0.144 0.000 1.056 46 F CA -2.077 55.786 58.000 -0.229 0.000 0.964 46 F CB 1.585 40.423 39.000 -0.270 0.000 1.258 46 F HN -0.011 nan 8.300 nan 0.000 0.484 47 D N 1.464 121.882 120.400 0.030 0.000 2.428 47 D HA 0.240 4.880 4.640 -0.001 0.000 0.221 47 D C 0.187 176.479 176.300 -0.014 0.000 1.123 47 D CA -0.084 53.910 54.000 -0.009 0.000 0.869 47 D CB 0.538 41.319 40.800 -0.033 0.000 1.032 47 D HN 0.215 nan 8.370 nan 0.000 0.506 48 L N 2.869 124.048 121.223 -0.073 0.000 2.627 48 L HA 0.133 4.472 4.340 -0.001 0.000 0.233 48 L C 0.832 177.666 176.870 -0.059 0.000 1.144 48 L CA 0.236 54.969 54.840 -0.178 0.000 0.892 48 L CB -1.434 40.387 42.059 -0.397 0.000 1.039 48 L HN 0.485 nan 8.230 nan 0.000 0.442 49 S N -1.518 114.175 115.700 -0.011 0.000 2.584 49 S HA 0.011 4.480 4.470 -0.001 0.000 0.270 49 S C 0.568 175.211 174.600 0.073 0.000 1.346 49 S CA -0.447 57.776 58.200 0.038 0.000 1.018 49 S CB 0.358 63.578 63.200 0.034 0.000 0.899 49 S HN 0.418 nan 8.310 nan 0.000 0.542 50 H N 1.064 120.151 119.070 0.029 0.000 2.983 50 H HA 0.132 4.687 4.556 -0.001 0.000 0.361 50 H C 1.832 177.181 175.328 0.034 0.000 1.145 50 H CA 1.763 57.834 56.048 0.039 0.000 1.404 50 H CB -0.054 29.726 29.762 0.029 0.000 1.356 50 H HN 1.177 nan 8.280 nan 0.000 0.612 51 G N 2.342 110.610 108.800 -0.886 0.000 2.343 51 G HA2 -0.403 3.557 3.960 -0.001 0.000 0.264 51 G HA3 -0.403 3.557 3.960 -0.001 0.000 0.264 51 G C 0.636 175.436 174.900 -0.167 0.000 0.989 51 G CA 1.283 46.114 45.100 -0.447 0.000 0.627 51 G HN 1.040 nan 8.290 nan 0.000 0.549 52 S N 0.521 116.162 115.700 -0.099 0.000 2.952 52 S HA 0.232 4.701 4.470 -0.001 0.000 0.351 52 S C 1.791 176.365 174.600 -0.044 0.000 1.211 52 S CA 0.914 59.087 58.200 -0.045 0.000 1.002 52 S CB 0.599 63.791 63.200 -0.014 0.000 0.702 52 S HN 1.851 nan 8.310 nan 0.000 0.495 53 A N 4.541 127.330 122.820 -0.051 0.000 1.970 53 A HA -0.004 4.315 4.320 -0.001 0.000 0.216 53 A C 2.187 179.736 177.584 -0.059 0.000 1.170 53 A CA 1.236 53.244 52.037 -0.048 0.000 0.645 53 A CB -0.554 18.418 19.000 -0.046 0.000 0.816 53 A HN 0.953 nan 8.150 nan 0.000 0.447 54 Q N -0.352 119.373 119.800 -0.126 0.000 2.124 54 Q HA -0.117 4.222 4.340 -0.001 0.000 0.202 54 Q C 2.040 178.014 176.000 -0.043 0.000 0.977 54 Q CA 1.661 57.307 55.803 -0.261 0.000 0.850 54 Q CB -0.301 28.047 28.738 -0.649 0.000 0.901 54 Q HN 0.487 nan 8.270 nan 0.000 0.429 55 V N 0.800 120.761 119.914 0.079 0.000 2.427 55 V HA -0.236 3.883 4.120 -0.001 0.000 0.248 55 V C 2.129 178.325 176.094 0.171 0.000 1.051 55 V CA 1.686 64.122 62.300 0.227 0.000 1.048 55 V CB -0.352 31.592 31.823 0.201 0.000 0.666 55 V HN 0.234 nan 8.190 nan 0.000 0.456 56 K N 0.556 121.002 120.400 0.076 0.000 2.057 56 K HA -0.100 4.219 4.320 -0.001 0.000 0.207 56 K C 2.144 178.789 176.600 0.074 0.000 1.049 56 K CA 1.527 57.845 56.287 0.052 0.000 0.931 56 K CB -0.720 31.785 32.500 0.008 0.000 0.714 56 K HN 0.468 nan 8.250 nan 0.000 0.440 57 G N -1.007 107.838 108.800 0.075 0.000 2.408 57 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.217 57 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.217 57 G C 1.295 176.296 174.900 0.168 0.000 1.150 57 G CA 1.087 46.241 45.100 0.089 0.000 0.776 57 G HN 0.365 nan 8.290 nan 0.000 0.542 58 H N 0.653 119.821 119.070 0.164 0.000 2.389 58 H HA 0.037 4.593 4.556 -0.001 0.000 0.299 58 H C 2.713 178.159 175.328 0.196 0.000 1.081 58 H CA 1.489 57.696 56.048 0.266 0.000 1.345 58 H CB -0.432 29.623 29.762 0.489 0.000 1.393 58 H HN 0.246 nan 8.280 nan 0.000 0.520 59 G N 0.666 109.559 108.800 0.156 0.000 2.440 59 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.218 59 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.218 59 G C 1.823 176.753 174.900 0.050 0.000 1.154 59 G CA 0.671 45.825 45.100 0.089 0.000 0.767 59 G HN 0.240 nan 8.290 nan 0.000 0.552 60 K N 0.864 121.290 120.400 0.043 0.000 2.057 60 K HA -0.055 4.265 4.320 -0.001 0.000 0.207 60 K C 2.553 179.169 176.600 0.027 0.000 1.049 60 K CA 1.151 57.457 56.287 0.031 0.000 0.931 60 K CB -0.291 32.224 32.500 0.025 0.000 0.714 60 K HN 0.292 nan 8.250 nan 0.000 0.440 61 K N 0.246 120.641 120.400 -0.008 0.000 2.057 61 K HA -0.094 4.226 4.320 -0.001 0.000 0.207 61 K C 2.164 178.748 176.600 -0.026 0.000 1.049 61 K CA 1.238 57.508 56.287 -0.028 0.000 0.931 61 K CB -0.232 32.218 32.500 -0.084 0.000 0.714 61 K HN -0.061 nan 8.250 nan 0.000 0.440 62 V N 1.651 121.526 119.914 -0.064 0.000 2.295 62 V HA -0.255 3.865 4.120 -0.001 0.000 0.246 62 V C 2.455 178.603 176.094 0.090 0.000 1.049 62 V CA 2.081 64.384 62.300 0.004 0.000 1.024 62 V CB -0.716 31.113 31.823 0.011 0.000 0.648 62 V HN 0.360 nan 8.190 nan 0.000 0.447 63 A N -0.273 122.629 122.820 0.137 0.000 1.933 63 A HA -0.240 4.080 4.320 -0.001 0.000 0.218 63 A C 1.947 179.683 177.584 0.254 0.000 1.175 63 A CA 1.992 54.190 52.037 0.269 0.000 0.628 63 A CB -0.576 18.555 19.000 0.218 0.000 0.814 63 A HN 0.546 nan 8.150 nan 0.000 0.444 64 D N 0.030 120.516 120.400 0.144 0.000 2.144 64 D HA 0.004 4.643 4.640 -0.001 0.000 0.200 64 D C 2.199 178.561 176.300 0.103 0.000 0.978 64 D CA 1.394 55.469 54.000 0.125 0.000 0.833 64 D CB -0.374 40.473 40.800 0.077 0.000 0.961 64 D HN 0.416 nan 8.370 nan 0.000 0.470 65 A N 0.468 123.331 122.820 0.071 0.000 1.930 65 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 65 A C 2.313 179.906 177.584 0.014 0.000 1.175 65 A CA 0.805 52.863 52.037 0.035 0.000 0.627 65 A CB -0.656 18.357 19.000 0.022 0.000 0.815 65 A HN 0.207 nan 8.150 nan 0.000 0.443 66 L N -0.925 120.304 121.223 0.009 0.000 2.093 66 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 66 L C 2.748 179.495 176.870 -0.206 0.000 1.085 66 L CA 1.665 56.430 54.840 -0.125 0.000 0.755 66 L CB -0.946 40.952 42.059 -0.270 0.000 0.904 66 L HN 0.314 nan 8.230 nan 0.000 0.435 67 T N -0.487 114.078 114.554 0.020 0.000 2.746 67 T HA -0.202 4.147 4.350 -0.001 0.000 0.267 67 T C 1.663 176.415 174.700 0.087 0.000 1.039 67 T CA 1.900 64.081 62.100 0.135 0.000 1.142 67 T CB -0.362 68.713 68.868 0.344 0.000 0.866 67 T HN 0.363 nan 8.240 nan 0.000 0.444 68 N N 1.352 120.110 118.700 0.096 0.000 2.244 68 N HA -0.025 4.714 4.740 -0.001 0.000 0.183 68 N C 1.876 177.486 175.510 0.167 0.000 1.016 68 N CA 1.301 54.431 53.050 0.133 0.000 0.866 68 N CB -0.339 38.180 38.487 0.052 0.000 0.980 68 N HN 0.327 nan 8.380 nan 0.000 0.430 69 A N 0.031 122.901 122.820 0.083 0.000 1.902 69 A HA -0.044 4.275 4.320 -0.001 0.000 0.217 69 A C 2.347 180.028 177.584 0.163 0.000 1.181 69 A CA 1.551 53.665 52.037 0.129 0.000 0.623 69 A CB -0.837 18.238 19.000 0.124 0.000 0.818 69 A HN 0.199 nan 8.150 nan 0.000 0.443 70 V N -0.159 119.764 119.914 0.015 0.000 2.358 70 V HA -0.215 3.904 4.120 -0.001 0.000 0.246 70 V C 2.966 179.026 176.094 -0.057 0.000 1.047 70 V CA 1.816 64.008 62.300 -0.181 0.000 1.035 70 V CB -1.193 30.415 31.823 -0.358 0.000 0.658 70 V HN 0.587 nan 8.190 nan 0.000 0.452 71 A N -1.048 121.787 122.820 0.024 0.000 2.121 71 A HA -0.165 4.155 4.320 -0.001 0.000 0.218 71 A C 1.471 178.959 177.584 -0.160 0.000 1.154 71 A CA 1.505 53.528 52.037 -0.023 0.000 0.679 71 A CB -0.547 18.480 19.000 0.045 0.000 0.795 71 A HN 0.757 nan 8.150 nan 0.000 0.458 72 H N -1.929 117.140 119.070 -0.001 0.000 2.637 72 H HA 0.268 4.824 4.556 -0.001 0.000 0.245 72 H C 1.285 176.623 175.328 0.018 0.000 1.190 72 H CA 0.109 56.162 56.048 0.007 0.000 0.934 72 H CB 0.218 29.985 29.762 0.010 0.000 1.950 72 H HN 0.130 nan 8.280 nan 0.000 0.614 73 V N -0.533 119.438 119.914 0.094 0.000 2.313 73 V HA -0.322 3.798 4.120 -0.001 0.000 0.253 73 V C 1.703 177.842 176.094 0.075 0.000 1.070 73 V CA 2.133 64.489 62.300 0.094 0.000 1.057 73 V CB -0.081 31.758 31.823 0.027 0.000 0.653 73 V HN 0.523 nan 8.190 nan 0.000 0.450 74 D N -0.576 119.853 120.400 0.048 0.000 2.317 74 D HA -0.037 4.602 4.640 -0.001 0.000 0.211 74 D C 0.841 177.169 176.300 0.047 0.000 0.966 74 D CA 1.080 55.101 54.000 0.036 0.000 0.876 74 D CB 0.107 40.916 40.800 0.015 0.000 0.927 74 D HN 0.485 nan 8.370 nan 0.000 0.519 75 D N -0.212 120.235 120.400 0.080 0.000 2.957 75 D HA 0.176 4.816 4.640 -0.001 0.000 0.352 75 D C 1.438 177.777 176.300 0.064 0.000 1.352 75 D CA -0.154 53.890 54.000 0.074 0.000 0.831 75 D CB 0.153 41.014 40.800 0.103 0.000 1.147 75 D HN -0.084 nan 8.370 nan 0.000 0.467 76 M N 0.320 119.949 119.600 0.047 0.000 2.067 76 M HA -0.064 4.415 4.480 -0.001 0.000 0.260 76 M C -0.730 175.552 176.300 -0.031 0.000 1.069 76 M CA 1.705 57.014 55.300 0.014 0.000 1.117 76 M CB -1.078 31.526 32.600 0.007 0.000 1.334 76 M HN 0.069 nan 8.290 nan 0.000 0.407 77 P HA -0.169 nan 4.420 nan 0.000 0.216 77 P C 0.727 178.001 177.300 -0.044 0.000 1.150 77 P CA 1.665 64.735 63.100 -0.050 0.000 0.843 77 P CB -0.471 31.203 31.700 -0.043 0.000 0.787 78 N N 0.489 119.170 118.700 -0.031 0.000 2.109 78 N HA -0.113 4.627 4.740 -0.001 0.000 0.188 78 N C 1.744 177.215 175.510 -0.065 0.000 1.034 78 N CA 1.738 54.768 53.050 -0.034 0.000 0.846 78 N CB -1.153 37.326 38.487 -0.013 0.000 1.010 78 N HN -0.038 nan 8.380 nan 0.000 0.425 79 A N 0.229 122.990 122.820 -0.098 0.000 1.986 79 A HA -0.028 4.291 4.320 -0.001 0.000 0.220 79 A C 2.022 179.527 177.584 -0.131 0.000 1.171 79 A CA 1.264 53.185 52.037 -0.193 0.000 0.640 79 A CB -0.641 18.178 19.000 -0.302 0.000 0.811 79 A HN 0.418 nan 8.150 nan 0.000 0.451 80 L N -0.599 120.569 121.223 -0.092 0.000 2.728 80 L HA 0.072 4.411 4.340 -0.001 0.000 0.238 80 L C 2.331 179.165 176.870 -0.058 0.000 1.143 80 L CA 0.582 55.377 54.840 -0.075 0.000 0.937 80 L CB 0.109 42.112 42.059 -0.095 0.000 1.225 80 L HN 0.490 nan 8.230 nan 0.000 0.507 81 S N 1.336 117.004 115.700 -0.052 0.000 2.365 81 S HA -0.302 4.168 4.470 -0.001 0.000 0.225 81 S C 2.208 176.798 174.600 -0.017 0.000 1.039 81 S CA 1.766 59.943 58.200 -0.039 0.000 1.033 81 S CB -0.016 63.166 63.200 -0.030 0.000 0.887 81 S HN 0.447 nan 8.310 nan 0.000 0.447 82 A N 1.587 124.403 122.820 -0.006 0.000 1.883 82 A HA 0.053 4.373 4.320 -0.001 0.000 0.217 82 A C 2.404 180.010 177.584 0.037 0.000 1.186 82 A CA 1.653 53.699 52.037 0.014 0.000 0.624 82 A CB -0.963 18.046 19.000 0.014 0.000 0.822 82 A HN 0.610 nan 8.150 nan 0.000 0.444 83 L N -0.180 121.074 121.223 0.051 0.000 2.131 83 L HA -0.166 4.173 4.340 -0.001 0.000 0.210 83 L C 2.978 179.951 176.870 0.171 0.000 1.092 83 L CA 1.481 56.409 54.840 0.146 0.000 0.759 83 L CB -0.385 41.749 42.059 0.125 0.000 0.903 83 L HN 0.609 nan 8.230 nan 0.000 0.435 84 S N -0.380 115.331 115.700 0.018 0.000 2.368 84 S HA -0.199 4.270 4.470 -0.001 0.000 0.224 84 S C 1.643 176.185 174.600 -0.097 0.000 1.029 84 S CA 1.469 59.624 58.200 -0.076 0.000 0.988 84 S CB -0.162 62.956 63.200 -0.137 0.000 0.838 84 S HN 0.369 nan 8.310 nan 0.000 0.462 85 D N 1.164 121.546 120.400 -0.030 0.000 2.097 85 D HA -0.055 4.584 4.640 -0.001 0.000 0.195 85 D C 1.959 178.270 176.300 0.018 0.000 0.989 85 D CA 1.144 55.157 54.000 0.022 0.000 0.827 85 D CB -0.630 40.231 40.800 0.103 0.000 0.966 85 D HN 0.407 nan 8.370 nan 0.000 0.456 86 L N 0.739 121.975 121.223 0.022 0.000 1.970 86 L HA -0.209 4.131 4.340 -0.001 0.000 0.212 86 L C 2.042 178.864 176.870 -0.080 0.000 1.071 86 L CA 2.035 56.855 54.840 -0.033 0.000 0.751 86 L CB -0.901 41.117 42.059 -0.068 0.000 0.889 86 L HN 0.060 nan 8.230 nan 0.000 0.432 87 H N -0.693 118.375 119.070 -0.002 0.000 2.353 87 H HA 0.030 4.586 4.556 -0.001 0.000 0.300 87 H C 2.041 177.363 175.328 -0.009 0.000 1.090 87 H CA 1.713 57.786 56.048 0.041 0.000 1.327 87 H CB -0.352 29.521 29.762 0.185 0.000 1.383 87 H HN 0.534 nan 8.280 nan 0.000 0.508 88 A N 0.158 122.909 122.820 -0.116 0.000 1.871 88 A HA -0.069 4.250 4.320 -0.001 0.000 0.211 88 A C 1.766 179.227 177.584 -0.206 0.000 1.207 88 A CA 0.950 52.742 52.037 -0.408 0.000 0.620 88 A CB -0.230 18.148 19.000 -1.038 0.000 0.860 88 A HN 0.387 nan 8.150 nan 0.000 0.450 89 H N -0.254 118.790 119.070 -0.043 0.000 2.372 89 H HA 0.065 4.620 4.556 -0.001 0.000 0.301 89 H C 1.941 177.286 175.328 0.029 0.000 1.065 89 H CA 1.674 57.726 56.048 0.007 0.000 1.364 89 H CB -0.091 29.663 29.762 -0.014 0.000 1.406 89 H HN 0.349 nan 8.280 nan 0.000 0.521 90 K N 0.485 120.957 120.400 0.121 0.000 2.044 90 K HA 0.085 4.404 4.320 -0.001 0.000 0.204 90 K C 2.317 178.947 176.600 0.050 0.000 1.045 90 K CA 0.540 56.865 56.287 0.063 0.000 0.951 90 K CB -0.026 32.482 32.500 0.013 0.000 0.738 90 K HN 0.086 nan 8.250 nan 0.000 0.443 91 L N 0.337 121.582 121.223 0.038 0.000 2.416 91 L HA 0.182 4.521 4.340 -0.001 0.000 0.216 91 L C -0.119 176.862 176.870 0.186 0.000 1.098 91 L CA -0.066 54.815 54.840 0.068 0.000 0.840 91 L CB -0.193 41.856 42.059 -0.015 0.000 0.981 91 L HN 0.135 nan 8.230 nan 0.000 0.462 92 R N -0.163 120.468 120.500 0.219 0.000 3.333 92 R HA -0.129 4.211 4.340 -0.001 0.000 0.256 92 R C -0.383 176.143 176.300 0.375 0.000 1.010 92 R CA 0.043 56.340 56.100 0.329 0.000 0.680 92 R CB -2.698 27.748 30.300 0.243 0.000 1.102 92 R HN 0.149 nan 8.270 nan 0.000 0.440 93 V N 1.672 121.774 119.914 0.313 0.000 2.529 93 V HA -0.027 4.092 4.120 -0.001 0.000 0.292 93 V C 1.270 177.509 176.094 0.241 0.000 1.028 93 V CA 0.027 62.371 62.300 0.073 0.000 1.074 93 V CB 1.026 32.768 31.823 -0.135 0.000 0.958 93 V HN 0.175 nan 8.190 nan 0.000 0.481 94 D N 7.644 128.144 120.400 0.168 0.000 2.450 94 D HA 0.053 4.693 4.640 -0.001 0.000 0.247 94 D C -1.352 175.049 176.300 0.169 0.000 1.162 94 D CA -1.545 52.534 54.000 0.132 0.000 0.879 94 D CB 1.815 42.699 40.800 0.139 0.000 1.163 94 D HN 0.252 nan 8.370 nan 0.000 0.472 95 P HA -0.188 nan 4.420 nan 0.000 0.217 95 P C 1.623 179.073 177.300 0.249 0.000 1.148 95 P CA 0.403 63.706 63.100 0.338 0.000 0.834 95 P CB 0.221 32.021 31.700 0.167 0.000 0.783 96 V N 0.038 120.010 119.914 0.096 0.000 2.392 96 V HA -0.300 3.819 4.120 -0.001 0.000 0.249 96 V C 1.851 177.928 176.094 -0.029 0.000 1.059 96 V CA 2.214 64.526 62.300 0.021 0.000 1.051 96 V CB -1.362 30.452 31.823 -0.015 0.000 0.658 96 V HN 0.136 nan 8.190 nan 0.000 0.455 97 N N -0.759 117.896 118.700 -0.075 0.000 2.272 97 N HA -0.167 4.572 4.740 -0.001 0.000 0.185 97 N C 1.589 176.928 175.510 -0.285 0.000 1.014 97 N CA 1.510 54.429 53.050 -0.219 0.000 0.870 97 N CB -0.253 38.037 38.487 -0.329 0.000 0.975 97 N HN 0.536 nan 8.380 nan 0.000 0.433 98 F N 1.343 121.243 119.950 -0.084 0.000 2.234 98 F HA -0.028 4.498 4.527 -0.001 0.000 0.299 98 F C 2.095 177.845 175.800 -0.083 0.000 1.087 98 F CA 0.885 58.830 58.000 -0.092 0.000 1.340 98 F CB -0.069 38.871 39.000 -0.100 0.000 1.031 98 F HN -0.069 nan 8.300 nan 0.000 0.500 99 K N 0.327 120.771 120.400 0.073 0.000 2.097 99 K HA -0.088 4.231 4.320 -0.001 0.000 0.205 99 K C 1.972 178.548 176.600 -0.040 0.000 1.050 99 K CA 1.196 57.490 56.287 0.012 0.000 0.938 99 K CB -0.416 32.068 32.500 -0.027 0.000 0.718 99 K HN 0.290 nan 8.250 nan 0.000 0.442 100 L N 0.688 121.818 121.223 -0.154 0.000 2.056 100 L HA -0.172 4.168 4.340 -0.001 0.000 0.207 100 L C 2.435 179.288 176.870 -0.029 0.000 1.078 100 L CA 0.535 55.224 54.840 -0.251 0.000 0.749 100 L CB -0.490 41.236 42.059 -0.555 0.000 0.901 100 L HN 0.136 nan 8.230 nan 0.000 0.433 101 L N -0.533 120.659 121.223 -0.051 0.000 2.056 101 L HA -0.139 4.201 4.340 -0.001 0.000 0.207 101 L C 2.598 179.485 176.870 0.027 0.000 1.078 101 L CA 1.697 56.520 54.840 -0.028 0.000 0.749 101 L CB -0.516 41.495 42.059 -0.080 0.000 0.901 101 L HN 0.072 nan 8.230 nan 0.000 0.433 102 S N -1.137 114.593 115.700 0.050 0.000 2.359 102 S HA -0.274 4.196 4.470 -0.001 0.000 0.224 102 S C 1.963 176.631 174.600 0.114 0.000 1.035 102 S CA 1.399 59.645 58.200 0.076 0.000 1.018 102 S CB -0.721 62.521 63.200 0.071 0.000 0.876 102 S HN 0.699 nan 8.310 nan 0.000 0.448 103 H N 0.270 119.367 119.070 0.045 0.000 2.319 103 H HA -0.134 4.422 4.556 -0.001 0.000 0.299 103 H C 2.043 177.416 175.328 0.074 0.000 1.092 103 H CA 1.874 57.966 56.048 0.074 0.000 1.302 103 H CB -0.375 29.432 29.762 0.075 0.000 1.373 103 H HN 0.410 nan 8.280 nan 0.000 0.497 104 C N 0.886 120.161 119.300 -0.042 0.000 2.419 104 C HA -0.094 4.366 4.460 -0.001 0.000 0.281 104 C C 2.904 177.829 174.990 -0.108 0.000 1.336 104 C CA 0.070 59.019 59.018 -0.115 0.000 1.770 104 C CB -1.060 26.683 27.740 0.006 0.000 1.929 104 C HN 0.508 nan 8.230 nan 0.000 0.509 105 L N 0.516 121.720 121.223 -0.032 0.000 2.056 105 L HA -0.036 4.304 4.340 -0.001 0.000 0.207 105 L C 2.352 179.201 176.870 -0.036 0.000 1.078 105 L CA 1.687 56.539 54.840 0.020 0.000 0.749 105 L CB -1.271 40.854 42.059 0.109 0.000 0.901 105 L HN 0.332 nan 8.230 nan 0.000 0.433 106 L N -1.822 119.370 121.223 -0.051 0.000 2.046 106 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 106 L C 2.474 179.110 176.870 -0.391 0.000 1.077 106 L CA 0.758 55.531 54.840 -0.111 0.000 0.747 106 L CB -0.632 41.451 42.059 0.039 0.000 0.896 106 L HN 0.043 nan 8.230 nan 0.000 0.432 107 V N -0.485 119.211 119.914 -0.364 0.000 2.332 107 V HA -0.306 3.814 4.120 -0.001 0.000 0.248 107 V C 2.551 178.434 176.094 -0.352 0.000 1.055 107 V CA 2.384 64.456 62.300 -0.380 0.000 1.038 107 V CB -0.754 30.854 31.823 -0.359 0.000 0.651 107 V HN 0.502 nan 8.190 nan 0.000 0.450 108 T N 0.389 114.784 114.554 -0.264 0.000 2.708 108 T HA -0.117 4.232 4.350 -0.001 0.000 0.266 108 T C 1.869 176.384 174.700 -0.309 0.000 1.037 108 T CA 1.550 63.526 62.100 -0.207 0.000 1.146 108 T CB -0.280 68.522 68.868 -0.110 0.000 0.865 108 T HN 0.310 nan 8.240 nan 0.000 0.435 109 L N 0.856 121.860 121.223 -0.365 0.000 2.017 109 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 109 L C 3.111 179.614 176.870 -0.611 0.000 1.073 109 L CA 1.337 55.932 54.840 -0.408 0.000 0.745 109 L CB -0.791 41.149 42.059 -0.199 0.000 0.894 109 L HN 0.233 nan 8.230 nan 0.000 0.432 110 A N 0.105 122.279 122.820 -1.076 0.000 1.940 110 A HA -0.205 4.115 4.320 -0.001 0.000 0.219 110 A C 2.489 179.800 177.584 -0.456 0.000 1.176 110 A CA 1.934 53.362 52.037 -1.015 0.000 0.631 110 A CB -0.716 17.660 19.000 -1.041 0.000 0.814 110 A HN 0.431 nan 8.150 nan 0.000 0.446 111 A N -1.891 120.672 122.820 -0.428 0.000 2.014 111 A HA -0.099 4.221 4.320 -0.001 0.000 0.218 111 A C 1.986 179.301 177.584 -0.449 0.000 1.163 111 A CA 1.382 53.182 52.037 -0.396 0.000 0.652 111 A CB -0.627 18.111 19.000 -0.435 0.000 0.808 111 A HN 0.698 nan 8.150 nan 0.000 0.449 112 H N -1.499 117.344 119.070 -0.379 0.000 2.553 112 H HA 0.180 4.735 4.556 -0.001 0.000 0.276 112 H C 0.131 175.323 175.328 -0.227 0.000 0.979 112 H CA 1.044 56.877 56.048 -0.357 0.000 1.268 112 H CB 0.413 29.773 29.762 -0.671 0.000 1.450 112 H HN 0.496 nan 8.280 nan 0.000 0.527 113 L N -0.757 120.409 121.223 -0.095 0.000 2.839 113 L HA 0.401 4.740 4.340 -0.001 0.000 0.259 113 L C -2.219 174.670 176.870 0.031 0.000 1.369 113 L CA -1.783 53.049 54.840 -0.013 0.000 0.845 113 L CB 1.047 43.127 42.059 0.034 0.000 1.181 113 L HN -0.272 nan 8.230 nan 0.000 0.529 114 P HA -0.330 nan 4.420 nan 0.000 0.214 114 P C 1.669 179.020 177.300 0.084 0.000 1.169 114 P CA 2.607 65.731 63.100 0.041 0.000 0.908 114 P CB 0.207 31.909 31.700 0.004 0.000 0.791 115 A N -0.492 122.362 122.820 0.056 0.000 1.978 115 A HA -0.218 4.102 4.320 -0.001 0.000 0.220 115 A C 2.119 179.750 177.584 0.078 0.000 1.170 115 A CA 2.067 54.138 52.037 0.058 0.000 0.636 115 A CB -1.159 17.864 19.000 0.038 0.000 0.810 115 A HN 0.173 nan 8.150 nan 0.000 0.448 116 E N -1.652 118.610 120.200 0.103 0.000 2.250 116 E HA 0.120 4.469 4.350 -0.001 0.000 0.192 116 E C 0.268 176.973 176.600 0.174 0.000 0.986 116 E CA -0.023 56.448 56.400 0.119 0.000 0.849 116 E CB -0.103 29.669 29.700 0.120 0.000 0.797 116 E HN 0.497 nan 8.360 nan 0.000 0.482 117 F N 2.710 122.673 119.950 0.021 0.000 2.651 117 F HA 0.067 4.593 4.527 -0.000 0.000 0.367 117 F C 0.420 176.251 175.800 0.050 0.000 1.225 117 F CA -0.273 57.744 58.000 0.027 0.000 1.310 117 F CB -0.865 38.126 39.000 -0.016 0.000 1.724 117 F HN -0.183 nan 8.300 nan 0.000 0.662 118 T N 0.742 115.257 114.554 -0.066 0.000 2.788 118 T HA 0.281 4.630 4.350 -0.001 0.000 0.280 118 T C -1.582 173.015 174.700 -0.171 0.000 0.984 118 T CA -1.636 60.419 62.100 -0.074 0.000 0.972 118 T CB 1.180 70.032 68.868 -0.026 0.000 1.039 118 T HN 0.046 nan 8.240 nan 0.000 0.530 119 P HA -0.016 nan 4.420 nan 0.000 0.216 119 P C 1.630 178.858 177.300 -0.121 0.000 1.150 119 P CA 1.505 64.538 63.100 -0.111 0.000 0.837 119 P CB -0.405 31.254 31.700 -0.069 0.000 0.786 120 A N -0.736 122.035 122.820 -0.083 0.000 1.930 120 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 120 A C 2.347 179.898 177.584 -0.056 0.000 1.175 120 A CA 1.595 53.596 52.037 -0.061 0.000 0.627 120 A CB -1.579 17.400 19.000 -0.036 0.000 0.815 120 A HN 0.038 nan 8.150 nan 0.000 0.443 121 V N -0.537 119.334 119.914 -0.072 0.000 2.427 121 V HA -0.264 3.855 4.120 -0.001 0.000 0.248 121 V C 2.387 178.446 176.094 -0.058 0.000 1.051 121 V CA 2.143 64.416 62.300 -0.045 0.000 1.048 121 V CB -0.989 30.822 31.823 -0.019 0.000 0.666 121 V HN 0.860 nan 8.190 nan 0.000 0.456 122 H N 0.285 119.110 119.070 -0.408 0.000 2.319 122 H HA -0.198 4.358 4.556 -0.001 0.000 0.299 122 H C 2.244 177.495 175.328 -0.128 0.000 1.092 122 H CA 1.489 57.253 56.048 -0.473 0.000 1.302 122 H CB 0.114 29.413 29.762 -0.773 0.000 1.373 122 H HN 0.421 nan 8.280 nan 0.000 0.497 123 A N 0.114 122.905 122.820 -0.048 0.000 1.902 123 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 123 A C 2.593 180.200 177.584 0.039 0.000 1.181 123 A CA 1.693 53.702 52.037 -0.047 0.000 0.623 123 A CB -0.690 18.257 19.000 -0.089 0.000 0.818 123 A HN 0.496 nan 8.150 nan 0.000 0.443 124 S N -0.098 115.630 115.700 0.047 0.000 2.368 124 S HA -0.076 4.394 4.470 -0.001 0.000 0.224 124 S C 1.842 176.532 174.600 0.150 0.000 1.029 124 S CA 1.337 59.581 58.200 0.075 0.000 0.988 124 S CB -0.467 62.761 63.200 0.047 0.000 0.838 124 S HN 0.500 nan 8.310 nan 0.000 0.462 125 L N 1.166 122.499 121.223 0.184 0.000 2.042 125 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 125 L C 2.406 179.447 176.870 0.285 0.000 1.076 125 L CA 1.719 56.730 54.840 0.286 0.000 0.749 125 L CB -0.605 41.657 42.059 0.337 0.000 0.893 125 L HN 0.314 nan 8.230 nan 0.000 0.432 126 D N -0.100 120.445 120.400 0.242 0.000 2.123 126 D HA -0.204 4.435 4.640 -0.001 0.000 0.196 126 D C 2.120 178.495 176.300 0.124 0.000 0.992 126 D CA 1.393 55.510 54.000 0.194 0.000 0.833 126 D CB 0.188 41.098 40.800 0.184 0.000 0.954 126 D HN 0.138 nan 8.370 nan 0.000 0.455 127 K N -0.894 119.577 120.400 0.119 0.000 2.103 127 K HA -0.049 4.270 4.320 -0.001 0.000 0.204 127 K C 1.842 178.504 176.600 0.104 0.000 1.052 127 K CA 0.674 57.012 56.287 0.085 0.000 0.945 127 K CB -0.254 32.291 32.500 0.075 0.000 0.722 127 K HN 0.163 nan 8.250 nan 0.000 0.443 128 F N 1.830 121.784 119.950 0.006 0.000 2.075 128 F HA -0.145 4.382 4.527 -0.001 0.000 0.297 128 F C 1.562 177.341 175.800 -0.035 0.000 1.113 128 F CA 1.398 59.385 58.000 -0.021 0.000 1.218 128 F CB -0.426 38.560 39.000 -0.023 0.000 0.984 128 F HN -0.137 nan 8.300 nan 0.000 0.472 129 L N 0.114 121.185 121.223 -0.253 0.000 2.083 129 L HA -0.185 4.154 4.340 -0.001 0.000 0.209 129 L C 2.792 179.521 176.870 -0.235 0.000 1.083 129 L CA 1.233 55.874 54.840 -0.331 0.000 0.752 129 L CB -1.282 40.731 42.059 -0.078 0.000 0.899 129 L HN 0.265 nan 8.230 nan 0.000 0.433 130 A N -0.152 122.598 122.820 -0.117 0.000 1.933 130 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 130 A C 2.556 180.056 177.584 -0.140 0.000 1.175 130 A CA 1.919 53.901 52.037 -0.092 0.000 0.628 130 A CB -0.611 18.368 19.000 -0.035 0.000 0.814 130 A HN 0.504 nan 8.150 nan 0.000 0.444 131 S N -0.552 115.052 115.700 -0.160 0.000 2.387 131 S HA -0.088 4.381 4.470 -0.001 0.000 0.226 131 S C 1.798 176.255 174.600 -0.238 0.000 1.026 131 S CA 1.309 59.417 58.200 -0.154 0.000 0.972 131 S CB -0.729 62.427 63.200 -0.073 0.000 0.814 131 S HN 0.229 nan 8.310 nan 0.000 0.477 132 V N 2.230 121.912 119.914 -0.386 0.000 2.287 132 V HA -0.156 3.963 4.120 -0.001 0.000 0.248 132 V C 2.945 178.831 176.094 -0.348 0.000 1.053 132 V CA 2.242 64.300 62.300 -0.405 0.000 1.027 132 V CB -1.246 30.242 31.823 -0.557 0.000 0.646 132 V HN 0.582 nan 8.190 nan 0.000 0.447 133 S N -0.175 115.334 115.700 -0.319 0.000 2.370 133 S HA -0.224 4.245 4.470 -0.001 0.000 0.226 133 S C 2.055 176.400 174.600 -0.425 0.000 1.033 133 S CA 2.038 60.010 58.200 -0.381 0.000 1.011 133 S CB -0.502 62.588 63.200 -0.184 0.000 0.852 133 S HN 0.723 nan 8.310 nan 0.000 0.457 134 T N 1.964 116.354 114.554 -0.273 0.000 2.788 134 T HA -0.044 4.306 4.350 -0.001 0.000 0.268 134 T C 1.932 176.485 174.700 -0.246 0.000 1.044 134 T CA 1.106 63.074 62.100 -0.220 0.000 1.139 134 T CB -0.438 68.345 68.868 -0.141 0.000 0.867 134 T HN 0.191 nan 8.240 nan 0.000 0.454 135 V N 1.644 121.409 119.914 -0.248 0.000 2.295 135 V HA -0.099 4.020 4.120 -0.001 0.000 0.246 135 V C 2.459 178.379 176.094 -0.290 0.000 1.049 135 V CA 1.418 63.584 62.300 -0.223 0.000 1.024 135 V CB -0.652 31.060 31.823 -0.185 0.000 0.648 135 V HN 0.465 nan 8.190 nan 0.000 0.447 136 L N 0.598 121.574 121.223 -0.412 0.000 2.265 136 L HA -0.103 4.236 4.340 -0.001 0.000 0.215 136 L C 2.066 178.590 176.870 -0.577 0.000 1.117 136 L CA 1.860 56.387 54.840 -0.521 0.000 0.782 136 L CB -0.711 40.908 42.059 -0.734 0.000 0.914 136 L HN 0.610 nan 8.230 nan 0.000 0.441 137 T N -5.752 108.483 114.554 -0.531 0.000 3.132 137 T HA 0.056 4.406 4.350 -0.001 0.000 0.274 137 T C 1.679 176.201 174.700 -0.298 0.000 1.011 137 T CA 0.333 62.186 62.100 -0.413 0.000 0.899 137 T CB 0.265 69.001 68.868 -0.219 0.000 1.089 137 T HN 0.272 nan 8.240 nan 0.000 0.543 138 S N 2.169 117.704 115.700 -0.275 0.000 2.387 138 S HA -0.182 4.287 4.470 -0.001 0.000 0.230 138 S C 1.757 176.249 174.600 -0.180 0.000 1.035 138 S CA 0.887 58.978 58.200 -0.181 0.000 1.014 138 S CB -0.574 62.535 63.200 -0.152 0.000 0.836 138 S HN 0.346 nan 8.310 nan 0.000 0.466 139 K N 0.426 120.631 120.400 -0.325 0.000 2.585 139 K HA 0.094 4.413 4.320 -0.001 0.000 0.194 139 K C 0.323 176.773 176.600 -0.249 0.000 1.037 139 K CA 0.682 56.757 56.287 -0.354 0.000 0.964 139 K CB -0.420 31.661 32.500 -0.698 0.000 0.787 139 K HN 0.674 nan 8.250 nan 0.000 0.488 140 Y N -0.714 119.543 120.300 -0.071 0.000 2.500 140 Y HA 0.258 4.807 4.550 -0.001 0.000 0.246 140 Y C 0.449 176.337 175.900 -0.020 0.000 1.146 140 Y CA -0.532 57.549 58.100 -0.031 0.000 1.230 140 Y CB 0.443 38.886 38.460 -0.029 0.000 1.214 140 Y HN -0.173 nan 8.280 nan 0.000 0.526 141 R N 0.000 120.561 120.500 0.102 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.133 56.100 0.055 0.000 0.921 141 R CB 0.000 30.312 30.300 0.020 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535