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 1yhr_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 0.000 176.101 176.094 0.012 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 2 L N 3.921 125.158 121.223 0.023 0.000 2.698 2 L HA 0.208 4.552 4.340 0.006 0.000 0.272 2 L C 1.133 178.017 176.870 0.022 0.000 1.154 2 L CA 0.573 55.436 54.840 0.039 0.000 0.964 2 L CB 0.424 42.525 42.059 0.070 0.000 1.272 2 L HN 0.864 nan 8.230 nan 0.000 0.483 3 S N 3.474 119.183 115.700 0.016 0.000 2.592 3 S HA 0.288 4.762 4.470 0.006 0.000 0.271 3 S C -1.643 172.960 174.600 0.004 0.000 1.326 3 S CA -1.299 56.906 58.200 0.007 0.000 1.024 3 S CB 1.413 64.615 63.200 0.004 0.000 0.921 3 S HN 0.347 nan 8.310 nan 0.000 0.527 4 P HA -0.122 nan 4.420 nan 0.000 0.218 4 P C 1.279 178.574 177.300 -0.008 0.000 1.146 4 P CA 1.929 65.026 63.100 -0.004 0.000 0.820 4 P CB -0.150 31.547 31.700 -0.005 0.000 0.778 5 A N -0.865 121.951 122.820 -0.007 0.000 1.935 5 A HA -0.119 4.205 4.320 0.006 0.000 0.214 5 A C 1.938 179.515 177.584 -0.012 0.000 1.178 5 A CA 1.327 53.358 52.037 -0.009 0.000 0.640 5 A CB -0.937 18.058 19.000 -0.008 0.000 0.825 5 A HN 0.059 nan 8.150 nan 0.000 0.447 6 D N 0.495 120.891 120.400 -0.006 0.000 2.087 6 D HA -0.159 4.485 4.640 0.006 0.000 0.192 6 D C 1.818 178.102 176.300 -0.026 0.000 0.993 6 D CA 1.512 55.510 54.000 -0.004 0.000 0.828 6 D CB -0.380 40.433 40.800 0.021 0.000 0.968 6 D HN 0.417 nan 8.370 nan 0.000 0.448 7 K N 0.060 120.447 120.400 -0.021 0.000 2.059 7 K HA -0.144 4.180 4.320 0.006 0.000 0.212 7 K C 2.211 178.776 176.600 -0.058 0.000 1.050 7 K CA 1.753 58.013 56.287 -0.045 0.000 0.927 7 K CB -0.331 32.155 32.500 -0.022 0.000 0.714 7 K HN 0.119 nan 8.250 nan 0.000 0.447 8 T N 1.408 115.941 114.554 -0.035 0.000 2.746 8 T HA -0.102 4.252 4.350 0.006 0.000 0.267 8 T C 1.516 176.197 174.700 -0.032 0.000 1.039 8 T CA 1.365 63.448 62.100 -0.029 0.000 1.142 8 T CB -0.240 68.618 68.868 -0.018 0.000 0.866 8 T HN 0.259 nan 8.240 nan 0.000 0.444 9 N N 0.988 119.667 118.700 -0.035 0.000 2.171 9 N HA -0.032 4.712 4.740 0.006 0.000 0.184 9 N C 2.040 177.520 175.510 -0.049 0.000 1.021 9 N CA 0.756 53.787 53.050 -0.032 0.000 0.854 9 N CB -0.518 37.951 38.487 -0.030 0.000 0.994 9 N HN 0.228 nan 8.380 nan 0.000 0.426 10 V N 1.853 121.700 119.914 -0.111 0.000 2.343 10 V HA -0.212 3.911 4.120 0.006 0.000 0.247 10 V C 2.313 178.321 176.094 -0.143 0.000 1.051 10 V CA 1.560 63.724 62.300 -0.225 0.000 1.036 10 V CB -0.418 31.093 31.823 -0.521 0.000 0.654 10 V HN 0.244 nan 8.190 nan 0.000 0.451 11 K N 0.146 120.485 120.400 -0.103 0.000 2.026 11 K HA -0.119 4.205 4.320 0.006 0.000 0.208 11 K C 2.307 178.929 176.600 0.038 0.000 1.048 11 K CA 1.558 57.829 56.287 -0.027 0.000 0.929 11 K CB -0.484 31.999 32.500 -0.029 0.000 0.713 11 K HN 0.460 nan 8.250 nan 0.000 0.439 12 A N 1.030 123.860 122.820 0.018 0.000 1.933 12 A HA -0.116 4.207 4.320 0.006 0.000 0.218 12 A C 2.262 179.881 177.584 0.059 0.000 1.175 12 A CA 1.894 53.950 52.037 0.031 0.000 0.628 12 A CB -0.636 18.372 19.000 0.014 0.000 0.814 12 A HN 0.364 nan 8.150 nan 0.000 0.444 13 A N -1.467 121.399 122.820 0.078 0.000 1.854 13 A HA -0.101 4.223 4.320 0.006 0.000 0.214 13 A C 2.157 179.849 177.584 0.181 0.000 1.192 13 A CA 1.122 53.232 52.037 0.121 0.000 0.611 13 A CB -0.922 18.158 19.000 0.133 0.000 0.832 13 A HN 0.788 nan 8.150 nan 0.000 0.442 14 W N 0.661 121.947 121.300 -0.023 0.000 2.333 14 W HA -0.172 4.492 4.660 0.007 0.000 0.316 14 W C 2.223 178.750 176.519 0.014 0.000 1.215 14 W CA 1.553 58.897 57.345 -0.003 0.000 1.278 14 W CB -0.513 28.918 29.460 -0.048 0.000 1.154 14 W HN 0.410 nan 8.180 nan 0.000 0.486 15 G N 0.746 109.647 108.800 0.167 0.000 2.532 15 G HA2 -0.298 3.665 3.960 0.006 0.000 0.222 15 G HA3 -0.298 3.665 3.960 0.006 0.000 0.222 15 G C 1.503 176.397 174.900 -0.010 0.000 1.102 15 G CA 0.935 46.070 45.100 0.059 0.000 0.742 15 G HN 0.149 nan 8.290 nan 0.000 0.577 16 K N 0.086 120.480 120.400 -0.010 0.000 2.137 16 K HA 0.112 4.436 4.320 0.006 0.000 0.202 16 K C 2.633 179.190 176.600 -0.071 0.000 1.052 16 K CA 0.488 56.764 56.287 -0.020 0.000 0.961 16 K CB -0.726 31.782 32.500 0.012 0.000 0.741 16 K HN 0.293 nan 8.250 nan 0.000 0.452 17 V N 1.077 120.890 119.914 -0.168 0.000 2.255 17 V HA -0.223 3.901 4.120 0.006 0.000 0.247 17 V C 1.933 177.861 176.094 -0.277 0.000 1.051 17 V CA 1.986 64.116 62.300 -0.282 0.000 1.018 17 V CB -1.435 29.968 31.823 -0.700 0.000 0.641 17 V HN 0.553 nan 8.190 nan 0.000 0.445 18 G N 0.324 108.929 108.800 -0.325 0.000 2.672 18 G HA2 -0.374 3.590 3.960 0.006 0.000 0.324 18 G HA3 -0.374 3.590 3.960 0.006 0.000 0.324 18 G C 1.093 175.863 174.900 -0.218 0.000 1.286 18 G CA 0.994 45.976 45.100 -0.196 0.000 1.004 18 G HN 1.356 nan 8.290 nan 0.000 0.548 19 A N -0.524 122.192 122.820 -0.173 0.000 2.248 19 A HA 0.173 4.497 4.320 0.006 0.000 0.210 19 A C 1.625 178.911 177.584 -0.496 0.000 1.174 19 A CA 1.833 53.705 52.037 -0.275 0.000 0.750 19 A CB -0.530 18.315 19.000 -0.259 0.000 0.780 19 A HN 0.705 nan 8.150 nan 0.000 0.478 20 H N -1.528 117.276 119.070 -0.444 0.000 2.586 20 H HA 0.263 4.823 4.556 0.006 0.000 0.273 20 H C 2.240 177.056 175.328 -0.854 0.000 0.997 20 H CA 0.599 56.205 56.048 -0.736 0.000 1.177 20 H CB 0.161 29.266 29.762 -1.095 0.000 1.471 20 H HN 0.559 nan 8.280 nan 0.000 0.538 21 A N 1.073 123.595 122.820 -0.497 0.000 1.948 21 A HA -0.152 4.172 4.320 0.006 0.000 0.220 21 A C 2.673 180.146 177.584 -0.185 0.000 1.177 21 A CA 1.743 53.547 52.037 -0.389 0.000 0.636 21 A CB -0.984 17.841 19.000 -0.292 0.000 0.815 21 A HN 0.450 nan 8.150 nan 0.000 0.449 22 G N -0.793 107.902 108.800 -0.174 0.000 2.394 22 G HA2 -0.149 3.815 3.960 0.006 0.000 0.214 22 G HA3 -0.149 3.815 3.960 0.006 0.000 0.214 22 G C 1.407 176.266 174.900 -0.068 0.000 1.176 22 G CA 0.921 45.972 45.100 -0.081 0.000 0.786 22 G HN 0.619 nan 8.290 nan 0.000 0.533 23 E N -0.460 119.657 120.200 -0.140 0.000 2.110 23 E HA -0.128 4.226 4.350 0.006 0.000 0.193 23 E C 2.201 178.841 176.600 0.067 0.000 0.988 23 E CA 0.990 57.353 56.400 -0.062 0.000 0.804 23 E CB -0.151 29.488 29.700 -0.102 0.000 0.745 23 E HN 0.506 nan 8.360 nan 0.000 0.458 24 Y N -0.263 119.957 120.300 -0.134 0.000 2.337 24 Y HA 0.063 4.616 4.550 0.006 0.000 0.293 24 Y C 2.463 178.315 175.900 -0.080 0.000 1.123 24 Y CA 0.871 58.863 58.100 -0.180 0.000 1.201 24 Y CB -1.082 37.229 38.460 -0.248 0.000 1.011 24 Y HN 0.067 nan 8.280 nan 0.000 0.545 25 G N -0.295 108.575 108.800 0.117 0.000 2.432 25 G HA2 -0.168 3.796 3.960 0.006 0.000 0.219 25 G HA3 -0.168 3.796 3.960 0.006 0.000 0.219 25 G C 1.915 176.834 174.900 0.031 0.000 1.135 25 G CA 1.029 46.177 45.100 0.079 0.000 0.767 25 G HN 0.436 nan 8.290 nan 0.000 0.550 26 A N 0.442 123.289 122.820 0.045 0.000 1.897 26 A HA 0.065 4.388 4.320 0.006 0.000 0.215 26 A C 2.118 179.732 177.584 0.050 0.000 1.181 26 A CA 1.771 53.839 52.037 0.051 0.000 0.620 26 A CB -0.374 18.665 19.000 0.064 0.000 0.821 26 A HN 0.396 nan 8.150 nan 0.000 0.443 27 E N -0.200 120.033 120.200 0.055 0.000 2.077 27 E HA -0.155 4.199 4.350 0.006 0.000 0.193 27 E C 2.224 178.817 176.600 -0.012 0.000 0.989 27 E CA 0.983 57.408 56.400 0.041 0.000 0.800 27 E CB -0.189 29.537 29.700 0.043 0.000 0.746 27 E HN 0.554 nan 8.360 nan 0.000 0.452 28 A N 0.854 123.659 122.820 -0.026 0.000 1.933 28 A HA -0.144 4.179 4.320 0.006 0.000 0.218 28 A C 2.171 179.676 177.584 -0.131 0.000 1.175 28 A CA 0.913 52.913 52.037 -0.061 0.000 0.628 28 A CB -0.556 18.427 19.000 -0.028 0.000 0.814 28 A HN 0.220 nan 8.150 nan 0.000 0.444 29 L N -0.882 120.254 121.223 -0.145 0.000 2.017 29 L HA -0.206 4.138 4.340 0.006 0.000 0.208 29 L C 2.683 179.327 176.870 -0.377 0.000 1.073 29 L CA 1.742 56.374 54.840 -0.346 0.000 0.745 29 L CB -0.516 41.431 42.059 -0.187 0.000 0.894 29 L HN 0.500 nan 8.230 nan 0.000 0.432 30 E N 0.295 120.461 120.200 -0.057 0.000 2.058 30 E HA -0.255 4.099 4.350 0.006 0.000 0.194 30 E C 2.368 178.958 176.600 -0.017 0.000 0.997 30 E CA 1.415 57.854 56.400 0.066 0.000 0.801 30 E CB 0.065 29.818 29.700 0.087 0.000 0.746 30 E HN 0.419 nan 8.360 nan 0.000 0.450 31 R N -0.060 120.398 120.500 -0.071 0.000 2.096 31 R HA -0.120 4.224 4.340 0.006 0.000 0.235 31 R C 2.476 178.717 176.300 -0.098 0.000 1.127 31 R CA 1.452 57.502 56.100 -0.084 0.000 0.968 31 R CB -0.308 29.940 30.300 -0.088 0.000 0.861 31 R HN 0.300 nan 8.270 nan 0.000 0.440 32 M N 0.161 119.673 119.600 -0.146 0.000 2.077 32 M HA -0.137 4.347 4.480 0.006 0.000 0.261 32 M C 1.504 177.780 176.300 -0.039 0.000 1.070 32 M CA 1.773 57.025 55.300 -0.080 0.000 1.125 32 M CB -0.059 32.421 32.600 -0.201 0.000 1.339 32 M HN -0.000 nan 8.290 nan 0.000 0.409 33 F N 0.940 120.915 119.950 0.041 0.000 2.120 33 F HA -0.252 4.278 4.527 0.005 0.000 0.300 33 F C 2.247 178.053 175.800 0.011 0.000 1.095 33 F CA 1.386 59.407 58.000 0.035 0.000 1.249 33 F CB -1.252 37.749 39.000 0.003 0.000 0.995 33 F HN 0.177 nan 8.300 nan 0.000 0.480 34 L N -1.330 119.973 121.223 0.134 0.000 2.109 34 L HA -0.160 4.184 4.340 0.006 0.000 0.207 34 L C 2.328 179.145 176.870 -0.088 0.000 1.086 34 L CA 1.247 56.100 54.840 0.022 0.000 0.760 34 L CB -0.597 41.450 42.059 -0.019 0.000 0.910 34 L HN 0.089 nan 8.230 nan 0.000 0.437 35 S N -0.868 114.696 115.700 -0.226 0.000 2.425 35 S HA 0.067 4.541 4.470 0.006 0.000 0.225 35 S C 0.291 174.482 174.600 -0.680 0.000 1.024 35 S CA 0.562 58.421 58.200 -0.570 0.000 0.951 35 S CB 0.127 62.739 63.200 -0.980 0.000 0.796 35 S HN 0.175 nan 8.310 nan 0.000 0.498 36 F N 1.331 121.323 119.950 0.069 0.000 2.531 36 F HA 0.402 4.933 4.527 0.006 0.000 0.333 36 F C -2.227 173.644 175.800 0.118 0.000 1.292 36 F CA -2.833 55.214 58.000 0.079 0.000 1.184 36 F CB 0.892 39.933 39.000 0.067 0.000 1.426 36 F HN -0.042 nan 8.300 nan 0.000 0.559 37 P HA -0.181 nan 4.420 nan 0.000 0.220 37 P C 1.697 179.126 177.300 0.214 0.000 1.144 37 P CA 1.636 64.855 63.100 0.198 0.000 0.800 37 P CB -0.234 31.539 31.700 0.121 0.000 0.772 38 T N -3.444 111.236 114.554 0.210 0.000 3.007 38 T HA -0.112 4.242 4.350 0.006 0.000 0.270 38 T C 1.609 176.454 174.700 0.241 0.000 1.107 38 T CA 1.725 63.931 62.100 0.177 0.000 1.118 38 T CB -1.643 67.310 68.868 0.141 0.000 0.889 38 T HN 0.263 nan 8.240 nan 0.000 0.506 39 T N -0.219 114.534 114.554 0.331 0.000 2.995 39 T HA 0.083 4.437 4.350 0.006 0.000 0.269 39 T C 1.808 176.869 174.700 0.602 0.000 1.091 39 T CA 0.469 62.842 62.100 0.455 0.000 1.128 39 T CB -0.418 68.677 68.868 0.377 0.000 0.891 39 T HN 0.397 nan 8.240 nan 0.000 0.492 40 K N 1.374 122.055 120.400 0.469 0.000 2.281 40 K HA -0.093 4.231 4.320 0.006 0.000 0.203 40 K C 2.526 179.252 176.600 0.211 0.000 1.046 40 K CA 1.637 58.123 56.287 0.331 0.000 0.938 40 K CB -0.552 32.034 32.500 0.142 0.000 0.737 40 K HN 0.715 nan 8.250 nan 0.000 0.458 41 T N -1.835 112.782 114.554 0.105 0.000 2.977 41 T HA -0.165 4.189 4.350 0.006 0.000 0.271 41 T C 1.452 176.000 174.700 -0.255 0.000 1.105 41 T CA 1.003 63.029 62.100 -0.122 0.000 1.116 41 T CB -0.292 68.420 68.868 -0.259 0.000 0.878 41 T HN 0.210 nan 8.240 nan 0.000 0.509 42 Y N -0.225 120.086 120.300 0.018 0.000 2.462 42 Y HA 0.440 4.993 4.550 0.006 0.000 0.261 42 Y C 0.403 175.992 175.900 -0.518 0.000 1.146 42 Y CA -0.965 56.993 58.100 -0.237 0.000 1.283 42 Y CB 0.305 38.560 38.460 -0.342 0.000 1.090 42 Y HN 0.220 nan 8.280 nan 0.000 0.526 43 F N 0.175 120.124 119.950 -0.001 0.000 2.597 43 F HA 0.366 4.897 4.527 0.006 0.000 0.336 43 F C -2.029 173.673 175.800 -0.164 0.000 1.432 43 F CA -2.239 55.592 58.000 -0.283 0.000 1.120 43 F CB 0.644 39.303 39.000 -0.568 0.000 1.253 43 F HN -0.095 nan 8.300 nan 0.000 0.546 44 P HA -0.119 nan 4.420 nan 0.000 0.224 44 P C 1.365 178.777 177.300 0.186 0.000 1.157 44 P CA 1.296 64.470 63.100 0.123 0.000 0.799 44 P CB -0.135 31.620 31.700 0.093 0.000 0.809 45 H N -2.664 116.464 119.070 0.097 0.000 2.556 45 H HA 0.150 4.710 4.556 0.006 0.000 0.268 45 H C 0.002 175.514 175.328 0.306 0.000 0.996 45 H CA -0.277 55.865 56.048 0.157 0.000 1.157 45 H CB -0.907 28.936 29.762 0.134 0.000 1.355 45 H HN 0.040 nan 8.280 nan 0.000 0.597 46 F N 1.808 121.621 119.950 -0.229 0.000 2.432 46 F HA 0.262 4.792 4.527 0.005 0.000 0.329 46 F C 0.612 176.343 175.800 -0.116 0.000 1.076 46 F CA -1.790 56.099 58.000 -0.185 0.000 1.018 46 F CB 1.347 40.227 39.000 -0.199 0.000 1.201 46 F HN -0.008 nan 8.300 nan 0.000 0.489 47 D N 2.938 123.341 120.400 0.005 0.000 2.295 47 D HA 0.214 4.858 4.640 0.006 0.000 0.248 47 D C -0.095 176.193 176.300 -0.019 0.000 1.154 47 D CA 0.034 54.022 54.000 -0.020 0.000 0.857 47 D CB 0.846 41.614 40.800 -0.054 0.000 1.117 47 D HN 0.501 nan 8.370 nan 0.000 0.468 48 L N 3.280 124.477 121.223 -0.043 0.000 3.017 48 L HA 0.098 4.441 4.340 0.006 0.000 0.255 48 L C 0.834 177.698 176.870 -0.010 0.000 1.247 48 L CA -0.379 54.405 54.840 -0.093 0.000 1.038 48 L CB 0.207 42.089 42.059 -0.295 0.000 1.380 48 L HN 0.257 nan 8.230 nan 0.000 0.548 49 S N -2.141 113.569 115.700 0.016 0.000 2.592 49 S HA 0.140 4.614 4.470 0.006 0.000 0.271 49 S C 0.181 174.846 174.600 0.109 0.000 1.326 49 S CA -0.576 57.655 58.200 0.053 0.000 1.024 49 S CB 0.743 63.961 63.200 0.028 0.000 0.921 49 S HN 0.329 nan 8.310 nan 0.000 0.527 50 H N 1.710 120.792 119.070 0.021 0.000 3.214 50 H HA 0.218 4.777 4.556 0.006 0.000 0.291 50 H C 1.291 176.634 175.328 0.026 0.000 0.926 50 H CA 1.219 57.285 56.048 0.030 0.000 1.409 50 H CB -0.959 28.816 29.762 0.022 0.000 1.406 50 H HN 1.381 nan 8.280 nan 0.000 0.561 51 G N 4.623 113.529 108.800 0.176 0.000 2.331 51 G HA2 -0.137 3.827 3.960 0.006 0.000 0.254 51 G HA3 -0.137 3.827 3.960 0.006 0.000 0.254 51 G C -0.033 174.840 174.900 -0.045 0.000 0.879 51 G CA 0.572 45.653 45.100 -0.031 0.000 1.287 51 G HN 1.139 nan 8.290 nan 0.000 0.383 52 S N 0.976 116.678 115.700 0.003 0.000 2.503 52 S HA 0.841 5.315 4.470 0.006 0.000 0.301 52 S C 1.540 176.110 174.600 -0.049 0.000 1.087 52 S CA 0.207 58.387 58.200 -0.034 0.000 1.042 52 S CB 2.141 65.319 63.200 -0.038 0.000 1.043 52 S HN 1.960 nan 8.310 nan 0.000 0.489 53 A N 2.528 125.306 122.820 -0.071 0.000 1.971 53 A HA -0.208 4.116 4.320 0.006 0.000 0.222 53 A C 2.154 179.668 177.584 -0.117 0.000 1.182 53 A CA 2.197 54.188 52.037 -0.077 0.000 0.649 53 A CB -1.161 17.793 19.000 -0.077 0.000 0.818 53 A HN 0.942 nan 8.150 nan 0.000 0.458 54 Q N -0.986 118.674 119.800 -0.232 0.000 2.016 54 Q HA -0.102 4.242 4.340 0.006 0.000 0.200 54 Q C 2.217 178.095 176.000 -0.203 0.000 0.978 54 Q CA 1.605 57.126 55.803 -0.471 0.000 0.833 54 Q CB -0.350 27.753 28.738 -1.058 0.000 0.895 54 Q HN 0.493 nan 8.270 nan 0.000 0.427 55 V N 1.326 121.225 119.914 -0.026 0.000 2.343 55 V HA -0.277 3.847 4.120 0.006 0.000 0.247 55 V C 2.188 178.379 176.094 0.161 0.000 1.051 55 V CA 1.707 64.139 62.300 0.221 0.000 1.036 55 V CB -0.416 31.550 31.823 0.238 0.000 0.654 55 V HN 0.300 nan 8.190 nan 0.000 0.451 56 K N -0.158 120.287 120.400 0.075 0.000 2.009 56 K HA -0.160 4.164 4.320 0.006 0.000 0.210 56 K C 2.210 178.848 176.600 0.063 0.000 1.049 56 K CA 1.672 57.991 56.287 0.053 0.000 0.929 56 K CB -0.716 31.793 32.500 0.016 0.000 0.714 56 K HN 0.556 nan 8.250 nan 0.000 0.440 57 G N -0.191 108.644 108.800 0.058 0.000 2.408 57 G HA2 -0.278 3.686 3.960 0.006 0.000 0.217 57 G HA3 -0.278 3.686 3.960 0.006 0.000 0.217 57 G C 1.322 176.327 174.900 0.175 0.000 1.150 57 G CA 1.098 46.246 45.100 0.079 0.000 0.776 57 G HN 0.363 nan 8.290 nan 0.000 0.542 58 H N 0.800 119.955 119.070 0.143 0.000 2.470 58 H HA 0.094 4.653 4.556 0.005 0.000 0.289 58 H C 2.575 178.023 175.328 0.200 0.000 1.033 58 H CA 1.301 57.504 56.048 0.258 0.000 1.331 58 H CB -0.505 29.568 29.762 0.517 0.000 1.414 58 H HN 0.191 nan 8.280 nan 0.000 0.545 59 G N 0.440 109.262 108.800 0.035 0.000 2.422 59 G HA2 -0.324 3.639 3.960 0.006 0.000 0.218 59 G HA3 -0.324 3.639 3.960 0.006 0.000 0.218 59 G C 1.731 176.629 174.900 -0.003 0.000 1.146 59 G CA 0.820 45.905 45.100 -0.025 0.000 0.769 59 G HN 0.468 nan 8.290 nan 0.000 0.547 60 K N 0.463 120.882 120.400 0.033 0.000 2.283 60 K HA 0.015 4.339 4.320 0.006 0.000 0.202 60 K C 2.294 178.934 176.600 0.068 0.000 1.048 60 K CA 0.985 57.298 56.287 0.044 0.000 0.948 60 K CB -0.075 32.449 32.500 0.040 0.000 0.742 60 K HN 0.234 nan 8.250 nan 0.000 0.458 61 K N -0.268 120.178 120.400 0.077 0.000 2.186 61 K HA -0.006 4.317 4.320 0.006 0.000 0.202 61 K C 1.864 178.520 176.600 0.092 0.000 1.052 61 K CA 0.730 57.088 56.287 0.117 0.000 0.965 61 K CB 0.298 32.930 32.500 0.222 0.000 0.746 61 K HN -0.050 nan 8.250 nan 0.000 0.457 62 V N 1.437 121.357 119.914 0.011 0.000 2.283 62 V HA -0.189 3.935 4.120 0.006 0.000 0.243 62 V C 2.338 178.500 176.094 0.114 0.000 1.039 62 V CA 1.997 64.317 62.300 0.033 0.000 1.016 62 V CB -0.555 31.236 31.823 -0.053 0.000 0.650 62 V HN 0.303 nan 8.190 nan 0.000 0.449 63 A N -0.017 122.888 122.820 0.141 0.000 1.908 63 A HA -0.296 4.028 4.320 0.006 0.000 0.218 63 A C 1.945 179.706 177.584 0.296 0.000 1.181 63 A CA 2.322 54.523 52.037 0.273 0.000 0.627 63 A CB -0.697 18.418 19.000 0.193 0.000 0.818 63 A HN 0.544 nan 8.150 nan 0.000 0.445 64 D N -0.357 120.153 120.400 0.184 0.000 2.178 64 D HA 0.037 4.681 4.640 0.006 0.000 0.202 64 D C 2.164 178.552 176.300 0.147 0.000 0.974 64 D CA 1.330 55.430 54.000 0.166 0.000 0.841 64 D CB -0.294 40.575 40.800 0.115 0.000 0.953 64 D HN 0.429 nan 8.370 nan 0.000 0.478 65 A N 0.147 123.040 122.820 0.122 0.000 1.968 65 A HA -0.052 4.272 4.320 0.006 0.000 0.217 65 A C 2.268 179.885 177.584 0.055 0.000 1.169 65 A CA 0.642 52.728 52.037 0.081 0.000 0.638 65 A CB -0.546 18.501 19.000 0.080 0.000 0.812 65 A HN 0.197 nan 8.150 nan 0.000 0.446 66 L N -0.838 120.427 121.223 0.069 0.000 2.027 66 L HA -0.147 4.197 4.340 0.006 0.000 0.206 66 L C 2.790 179.578 176.870 -0.137 0.000 1.074 66 L CA 1.735 56.542 54.840 -0.055 0.000 0.745 66 L CB -0.940 41.043 42.059 -0.127 0.000 0.898 66 L HN 0.317 nan 8.230 nan 0.000 0.433 67 T N -0.560 114.040 114.554 0.078 0.000 2.720 67 T HA -0.229 4.125 4.350 0.006 0.000 0.268 67 T C 1.690 176.446 174.700 0.093 0.000 1.037 67 T CA 1.865 64.062 62.100 0.162 0.000 1.144 67 T CB -0.400 68.712 68.868 0.406 0.000 0.864 67 T HN 0.277 nan 8.240 nan 0.000 0.444 68 N N 1.332 120.096 118.700 0.107 0.000 2.149 68 N HA -0.092 4.652 4.740 0.006 0.000 0.188 68 N C 1.842 177.438 175.510 0.143 0.000 1.019 68 N CA 1.566 54.689 53.050 0.122 0.000 0.857 68 N CB -0.445 38.062 38.487 0.034 0.000 0.997 68 N HN 0.401 nan 8.380 nan 0.000 0.426 69 A N -0.304 122.560 122.820 0.073 0.000 1.898 69 A HA -0.029 4.295 4.320 0.006 0.000 0.216 69 A C 2.463 180.138 177.584 0.152 0.000 1.181 69 A CA 1.393 53.500 52.037 0.115 0.000 0.620 69 A CB -0.824 18.239 19.000 0.105 0.000 0.819 69 A HN 0.171 nan 8.150 nan 0.000 0.442 70 V N -0.093 119.817 119.914 -0.006 0.000 2.237 70 V HA -0.257 3.867 4.120 0.006 0.000 0.245 70 V C 3.095 179.167 176.094 -0.036 0.000 1.046 70 V CA 2.043 64.245 62.300 -0.162 0.000 1.007 70 V CB -1.193 30.418 31.823 -0.352 0.000 0.638 70 V HN 0.608 nan 8.190 nan 0.000 0.445 71 A N -0.838 121.996 122.820 0.023 0.000 1.948 71 A HA -0.248 4.076 4.320 0.006 0.000 0.220 71 A C 1.648 179.181 177.584 -0.085 0.000 1.177 71 A CA 2.094 54.127 52.037 -0.006 0.000 0.636 71 A CB -0.654 18.372 19.000 0.044 0.000 0.815 71 A HN 0.771 nan 8.150 nan 0.000 0.449 72 H N -1.822 117.252 119.070 0.008 0.000 2.503 72 H HA 0.312 4.873 4.556 0.009 0.000 0.296 72 H C 1.279 176.619 175.328 0.022 0.000 1.097 72 H CA 0.304 56.359 56.048 0.012 0.000 1.055 72 H CB 0.394 30.162 29.762 0.010 0.000 1.580 72 H HN 0.182 nan 8.280 nan 0.000 0.546 73 V N 0.144 120.122 119.914 0.106 0.000 2.332 73 V HA -0.246 3.878 4.120 0.006 0.000 0.248 73 V C 1.682 177.822 176.094 0.077 0.000 1.055 73 V CA 2.163 64.533 62.300 0.117 0.000 1.038 73 V CB 0.026 31.904 31.823 0.092 0.000 0.651 73 V HN 0.517 nan 8.190 nan 0.000 0.450 74 D N -0.239 120.187 120.400 0.043 0.000 2.354 74 D HA -0.123 4.521 4.640 0.006 0.000 0.216 74 D C 0.644 176.964 176.300 0.034 0.000 0.970 74 D CA 1.672 55.688 54.000 0.027 0.000 0.905 74 D CB -0.000 40.803 40.800 0.006 0.000 0.903 74 D HN 0.684 nan 8.370 nan 0.000 0.508 75 D N -0.992 119.442 120.400 0.057 0.000 3.256 75 D HA 0.109 4.753 4.640 0.006 0.000 0.332 75 D C 1.319 177.648 176.300 0.049 0.000 1.327 75 D CA -0.131 53.899 54.000 0.050 0.000 0.735 75 D CB -0.019 40.820 40.800 0.065 0.000 1.280 75 D HN -0.156 nan 8.370 nan 0.000 0.572 76 M N 0.005 119.624 119.600 0.030 0.000 2.108 76 M HA -0.021 4.463 4.480 0.006 0.000 0.261 76 M C -0.802 175.473 176.300 -0.042 0.000 1.066 76 M CA 1.658 56.958 55.300 0.000 0.000 1.107 76 M CB -1.092 31.492 32.600 -0.028 0.000 1.356 76 M HN 0.124 nan 8.290 nan 0.000 0.406 77 P HA -0.117 nan 4.420 nan 0.000 0.216 77 P C 0.784 178.051 177.300 -0.055 0.000 1.150 77 P CA 1.404 64.465 63.100 -0.064 0.000 0.837 77 P CB -0.148 31.520 31.700 -0.054 0.000 0.786 78 N N -0.827 117.852 118.700 -0.034 0.000 2.250 78 N HA -0.024 4.720 4.740 0.006 0.000 0.181 78 N C 1.652 177.131 175.510 -0.052 0.000 1.017 78 N CA 0.938 53.969 53.050 -0.031 0.000 0.866 78 N CB -0.616 37.866 38.487 -0.007 0.000 0.985 78 N HN -0.091 nan 8.380 nan 0.000 0.429 79 A N -0.146 122.633 122.820 -0.067 0.000 2.015 79 A HA 0.004 4.328 4.320 0.006 0.000 0.219 79 A C 1.862 179.366 177.584 -0.134 0.000 1.163 79 A CA 0.945 52.890 52.037 -0.154 0.000 0.646 79 A CB -0.356 18.530 19.000 -0.191 0.000 0.806 79 A HN 0.340 nan 8.150 nan 0.000 0.448 80 L N -1.577 119.590 121.223 -0.095 0.000 2.556 80 L HA 0.026 4.369 4.340 0.006 0.000 0.226 80 L C 2.453 179.280 176.870 -0.071 0.000 1.089 80 L CA 0.708 55.498 54.840 -0.083 0.000 0.864 80 L CB -0.098 41.902 42.059 -0.099 0.000 1.067 80 L HN 0.451 nan 8.230 nan 0.000 0.477 81 S N 1.078 116.735 115.700 -0.071 0.000 2.465 81 S HA -0.412 4.062 4.470 0.006 0.000 0.263 81 S C 2.013 176.582 174.600 -0.052 0.000 1.135 81 S CA 2.116 60.278 58.200 -0.063 0.000 1.118 81 S CB -0.100 63.073 63.200 -0.045 0.000 0.994 81 S HN 0.512 nan 8.310 nan 0.000 0.455 82 A N 1.186 123.985 122.820 -0.035 0.000 1.841 82 A HA 0.158 4.481 4.320 0.006 0.000 0.214 82 A C 2.357 179.942 177.584 0.000 0.000 1.195 82 A CA 1.395 53.423 52.037 -0.014 0.000 0.611 82 A CB -1.021 17.977 19.000 -0.003 0.000 0.835 82 A HN 0.563 nan 8.150 nan 0.000 0.443 83 L N -0.070 121.165 121.223 0.020 0.000 2.043 83 L HA -0.237 4.107 4.340 0.006 0.000 0.212 83 L C 3.011 179.938 176.870 0.095 0.000 1.075 83 L CA 1.917 56.815 54.840 0.096 0.000 0.752 83 L CB -0.413 41.698 42.059 0.087 0.000 0.891 83 L HN 0.595 nan 8.230 nan 0.000 0.432 84 S N -0.529 115.153 115.700 -0.029 0.000 2.383 84 S HA -0.234 4.240 4.470 0.006 0.000 0.229 84 S C 1.611 176.095 174.600 -0.194 0.000 1.030 84 S CA 1.785 59.910 58.200 -0.125 0.000 1.002 84 S CB -0.219 62.879 63.200 -0.171 0.000 0.829 84 S HN 0.410 nan 8.310 nan 0.000 0.467 85 D N 0.550 120.853 120.400 -0.161 0.000 2.224 85 D HA -0.000 4.644 4.640 0.006 0.000 0.205 85 D C 1.747 177.966 176.300 -0.135 0.000 0.965 85 D CA 0.506 54.371 54.000 -0.225 0.000 0.852 85 D CB -0.251 40.513 40.800 -0.060 0.000 0.947 85 D HN 0.380 nan 8.370 nan 0.000 0.494 86 L N -0.113 121.082 121.223 -0.048 0.000 2.131 86 L HA -0.038 4.306 4.340 0.006 0.000 0.206 86 L C 1.525 178.346 176.870 -0.082 0.000 1.087 86 L CA 1.787 56.600 54.840 -0.044 0.000 0.767 86 L CB -0.376 41.660 42.059 -0.038 0.000 0.917 86 L HN -0.021 nan 8.230 nan 0.000 0.441 87 H N -1.612 117.437 119.070 -0.035 0.000 2.539 87 H HA 0.328 4.887 4.556 0.005 0.000 0.267 87 H C 1.563 176.904 175.328 0.021 0.000 0.982 87 H CA 0.722 56.793 56.048 0.039 0.000 1.146 87 H CB 0.340 30.183 29.762 0.135 0.000 1.382 87 H HN 0.450 nan 8.280 nan 0.000 0.577 88 A N -0.908 121.852 122.820 -0.101 0.000 1.964 88 A HA 0.073 4.397 4.320 0.006 0.000 0.198 88 A C 1.356 178.986 177.584 0.077 0.000 1.599 88 A CA -0.003 51.820 52.037 -0.358 0.000 0.968 88 A CB 0.189 18.553 19.000 -1.060 0.000 1.029 88 A HN 0.266 nan 8.150 nan 0.000 0.508 89 H N 0.746 119.831 119.070 0.025 0.000 2.355 89 H HA 0.005 4.562 4.556 0.001 0.000 0.303 89 H C 2.053 177.421 175.328 0.067 0.000 1.061 89 H CA 1.936 58.019 56.048 0.058 0.000 1.368 89 H CB -0.062 29.709 29.762 0.016 0.000 1.412 89 H HN 0.604 nan 8.280 nan 0.000 0.523 90 K N 0.131 120.630 120.400 0.164 0.000 2.141 90 K HA 0.009 4.333 4.320 0.006 0.000 0.202 90 K C 1.901 178.540 176.600 0.065 0.000 1.045 90 K CA 0.634 56.975 56.287 0.090 0.000 0.971 90 K CB -0.457 32.071 32.500 0.048 0.000 0.795 90 K HN -0.048 nan 8.250 nan 0.000 0.459 91 L N 1.146 122.398 121.223 0.047 0.000 2.034 91 L HA 0.221 4.565 4.340 0.006 0.000 0.203 91 L C -0.202 176.756 176.870 0.147 0.000 1.074 91 L CA 1.378 56.241 54.840 0.038 0.000 0.748 91 L CB -0.879 41.139 42.059 -0.068 0.000 0.905 91 L HN 0.367 nan 8.230 nan 0.000 0.439 92 R N -1.220 119.432 120.500 0.253 0.000 2.496 92 R HA -0.099 4.245 4.340 0.006 0.000 0.326 92 R C -1.006 175.463 176.300 0.281 0.000 1.032 92 R CA -0.077 56.273 56.100 0.417 0.000 0.827 92 R CB -2.192 28.270 30.300 0.270 0.000 2.368 92 R HN 0.015 nan 8.270 nan 0.000 0.490 93 V N 2.666 122.762 119.914 0.303 0.000 2.435 93 V HA 0.166 4.290 4.120 0.006 0.000 0.290 93 V C 0.769 176.930 176.094 0.112 0.000 1.030 93 V CA -0.551 61.750 62.300 0.002 0.000 0.881 93 V CB 1.758 33.443 31.823 -0.231 0.000 0.983 93 V HN 0.499 nan 8.190 nan 0.000 0.445 94 D N 6.428 126.858 120.400 0.049 0.000 2.450 94 D HA 0.070 4.714 4.640 0.006 0.000 0.247 94 D C -1.533 174.863 176.300 0.161 0.000 1.162 94 D CA -1.214 52.818 54.000 0.054 0.000 0.879 94 D CB 2.005 42.851 40.800 0.076 0.000 1.163 94 D HN 0.244 nan 8.370 nan 0.000 0.472 95 P HA -0.198 nan 4.420 nan 0.000 0.218 95 P C 1.590 179.072 177.300 0.302 0.000 1.150 95 P CA 0.582 63.883 63.100 0.334 0.000 0.841 95 P CB 0.259 32.035 31.700 0.126 0.000 0.784 96 V N -0.744 119.249 119.914 0.131 0.000 2.568 96 V HA -0.263 3.860 4.120 0.006 0.000 0.253 96 V C 1.839 177.940 176.094 0.012 0.000 1.072 96 V CA 2.068 64.400 62.300 0.052 0.000 1.084 96 V CB -1.423 30.408 31.823 0.014 0.000 0.676 96 V HN 0.191 nan 8.190 nan 0.000 0.469 97 N N -0.458 118.234 118.700 -0.013 0.000 2.270 97 N HA -0.072 4.672 4.740 0.006 0.000 0.181 97 N C 1.594 176.979 175.510 -0.208 0.000 1.016 97 N CA 1.081 54.041 53.050 -0.150 0.000 0.870 97 N CB -0.263 38.066 38.487 -0.263 0.000 0.979 97 N HN 0.447 nan 8.380 nan 0.000 0.431 98 F N 1.544 121.461 119.950 -0.055 0.000 2.126 98 F HA -0.112 4.418 4.527 0.005 0.000 0.299 98 F C 2.107 177.879 175.800 -0.046 0.000 1.096 98 F CA 1.086 59.053 58.000 -0.056 0.000 1.255 98 F CB -0.219 38.739 39.000 -0.069 0.000 0.997 98 F HN -0.073 nan 8.300 nan 0.000 0.479 99 K N 0.288 120.762 120.400 0.124 0.000 2.160 99 K HA -0.180 4.144 4.320 0.006 0.000 0.206 99 K C 1.918 178.519 176.600 0.002 0.000 1.047 99 K CA 1.390 57.702 56.287 0.042 0.000 0.930 99 K CB -0.415 32.078 32.500 -0.013 0.000 0.720 99 K HN 0.339 nan 8.250 nan 0.000 0.450 100 L N 0.101 121.274 121.223 -0.083 0.000 2.131 100 L HA -0.104 4.240 4.340 0.006 0.000 0.206 100 L C 2.345 179.252 176.870 0.062 0.000 1.087 100 L CA 0.233 54.992 54.840 -0.135 0.000 0.767 100 L CB -0.393 41.448 42.059 -0.363 0.000 0.917 100 L HN 0.126 nan 8.230 nan 0.000 0.441 101 L N -0.294 120.936 121.223 0.012 0.000 2.027 101 L HA -0.125 4.218 4.340 0.006 0.000 0.206 101 L C 2.573 179.485 176.870 0.071 0.000 1.074 101 L CA 1.778 56.627 54.840 0.015 0.000 0.745 101 L CB -0.532 41.501 42.059 -0.043 0.000 0.898 101 L HN 0.073 nan 8.230 nan 0.000 0.433 102 S N -1.142 114.618 115.700 0.100 0.000 2.370 102 S HA -0.288 4.186 4.470 0.006 0.000 0.226 102 S C 1.951 176.649 174.600 0.164 0.000 1.033 102 S CA 1.498 59.774 58.200 0.126 0.000 1.011 102 S CB -0.766 62.507 63.200 0.122 0.000 0.852 102 S HN 0.772 nan 8.310 nan 0.000 0.457 103 H N 0.755 119.879 119.070 0.090 0.000 2.352 103 H HA -0.076 4.483 4.556 0.006 0.000 0.299 103 H C 2.068 177.462 175.328 0.109 0.000 1.097 103 H CA 1.735 57.854 56.048 0.118 0.000 1.311 103 H CB -0.792 29.047 29.762 0.128 0.000 1.377 103 H HN 0.377 nan 8.280 nan 0.000 0.504 104 C N 0.136 119.430 119.300 -0.009 0.000 2.435 104 C HA -0.045 4.419 4.460 0.006 0.000 0.279 104 C C 2.786 177.717 174.990 -0.098 0.000 1.321 104 C CA 0.402 59.356 59.018 -0.106 0.000 1.752 104 C CB -1.094 26.653 27.740 0.012 0.000 1.959 104 C HN 0.558 nan 8.230 nan 0.000 0.500 105 L N 0.714 121.930 121.223 -0.011 0.000 2.046 105 L HA -0.084 4.260 4.340 0.006 0.000 0.208 105 L C 2.307 179.179 176.870 0.003 0.000 1.077 105 L CA 1.843 56.704 54.840 0.035 0.000 0.747 105 L CB -1.264 40.870 42.059 0.124 0.000 0.896 105 L HN 0.346 nan 8.230 nan 0.000 0.432 106 L N -1.993 119.229 121.223 -0.003 0.000 2.093 106 L HA -0.175 4.169 4.340 0.006 0.000 0.208 106 L C 2.457 179.166 176.870 -0.268 0.000 1.085 106 L CA 0.442 55.274 54.840 -0.013 0.000 0.755 106 L CB -0.566 41.548 42.059 0.092 0.000 0.904 106 L HN 0.028 nan 8.230 nan 0.000 0.435 107 V N -0.396 119.331 119.914 -0.311 0.000 2.332 107 V HA -0.295 3.828 4.120 0.006 0.000 0.248 107 V C 2.538 178.453 176.094 -0.297 0.000 1.055 107 V CA 2.363 64.454 62.300 -0.349 0.000 1.038 107 V CB -0.706 30.921 31.823 -0.326 0.000 0.651 107 V HN 0.489 nan 8.190 nan 0.000 0.450 108 T N 0.263 114.685 114.554 -0.219 0.000 2.668 108 T HA -0.092 4.261 4.350 0.006 0.000 0.262 108 T C 1.898 176.435 174.700 -0.271 0.000 1.045 108 T CA 1.551 63.530 62.100 -0.201 0.000 1.152 108 T CB -0.301 68.456 68.868 -0.185 0.000 0.864 108 T HN 0.267 nan 8.240 nan 0.000 0.419 109 L N 0.977 122.066 121.223 -0.224 0.000 1.989 109 L HA -0.170 4.174 4.340 0.006 0.000 0.211 109 L C 3.105 179.802 176.870 -0.289 0.000 1.071 109 L CA 1.475 56.215 54.840 -0.166 0.000 0.749 109 L CB -0.832 41.284 42.059 0.096 0.000 0.890 109 L HN 0.257 nan 8.230 nan 0.000 0.431 110 A N -0.026 122.383 122.820 -0.685 0.000 1.958 110 A HA -0.277 4.047 4.320 0.006 0.000 0.221 110 A C 2.409 179.651 177.584 -0.569 0.000 1.178 110 A CA 2.162 53.450 52.037 -1.249 0.000 0.642 110 A CB -0.765 17.234 19.000 -1.669 0.000 0.816 110 A HN 0.480 nan 8.150 nan 0.000 0.453 111 A N -2.468 120.111 122.820 -0.401 0.000 2.119 111 A HA -0.013 4.311 4.320 0.006 0.000 0.216 111 A C 1.851 179.217 177.584 -0.364 0.000 1.152 111 A CA 1.219 53.056 52.037 -0.332 0.000 0.708 111 A CB -0.507 18.313 19.000 -0.300 0.000 0.805 111 A HN 0.739 nan 8.150 nan 0.000 0.460 112 H N -1.713 117.148 119.070 -0.349 0.000 2.855 112 H HA 0.304 4.864 4.556 0.007 0.000 0.259 112 H C -0.086 175.145 175.328 -0.161 0.000 0.972 112 H CA 0.070 55.942 56.048 -0.295 0.000 1.213 112 H CB 0.494 29.924 29.762 -0.554 0.000 1.451 112 H HN 0.278 nan 8.280 nan 0.000 0.484 113 L N 2.579 123.790 121.223 -0.020 0.000 2.843 113 L HA 0.222 4.566 4.340 0.006 0.000 0.234 113 L C -1.920 174.984 176.870 0.057 0.000 1.264 113 L CA -1.423 53.438 54.840 0.036 0.000 1.052 113 L CB 0.827 42.938 42.059 0.087 0.000 1.372 113 L HN -0.090 nan 8.230 nan 0.000 0.466 114 P HA -0.243 nan 4.420 nan 0.000 0.216 114 P C 1.538 178.877 177.300 0.064 0.000 1.154 114 P CA 1.628 64.740 63.100 0.018 0.000 0.865 114 P CB 0.438 32.128 31.700 -0.018 0.000 0.789 115 A N -0.809 122.041 122.820 0.050 0.000 1.975 115 A HA -0.100 4.224 4.320 0.006 0.000 0.215 115 A C 2.011 179.634 177.584 0.066 0.000 1.170 115 A CA 1.182 53.249 52.037 0.049 0.000 0.656 115 A CB -0.828 18.189 19.000 0.029 0.000 0.821 115 A HN 0.062 nan 8.150 nan 0.000 0.449 116 E N -0.916 119.333 120.200 0.082 0.000 2.216 116 E HA 0.028 4.382 4.350 0.006 0.000 0.192 116 E C 0.230 176.892 176.600 0.104 0.000 0.988 116 E CA 0.185 56.634 56.400 0.082 0.000 0.834 116 E CB -0.301 29.450 29.700 0.085 0.000 0.772 116 E HN 0.535 nan 8.360 nan 0.000 0.479 117 F N 2.567 122.519 119.950 0.003 0.000 2.678 117 F HA 0.075 4.605 4.527 0.006 0.000 0.358 117 F C 0.450 176.267 175.800 0.029 0.000 1.256 117 F CA -0.316 57.685 58.000 0.002 0.000 1.278 117 F CB -0.425 38.551 39.000 -0.040 0.000 1.681 117 F HN -0.195 nan 8.300 nan 0.000 0.661 118 T N 1.139 115.629 114.554 -0.106 0.000 2.874 118 T HA 0.318 4.672 4.350 0.006 0.000 0.281 118 T C -1.625 173.001 174.700 -0.124 0.000 0.994 118 T CA -1.882 60.183 62.100 -0.058 0.000 1.015 118 T CB 1.509 70.353 68.868 -0.039 0.000 1.028 118 T HN 0.078 nan 8.240 nan 0.000 0.523 119 P HA -0.094 nan 4.420 nan 0.000 0.217 119 P C 1.506 178.769 177.300 -0.062 0.000 1.151 119 P CA 1.734 64.817 63.100 -0.028 0.000 0.849 119 P CB -0.274 31.421 31.700 -0.009 0.000 0.787 120 A N -1.096 121.688 122.820 -0.059 0.000 1.898 120 A HA -0.078 4.246 4.320 0.006 0.000 0.214 120 A C 2.327 179.871 177.584 -0.066 0.000 1.183 120 A CA 1.279 53.285 52.037 -0.052 0.000 0.622 120 A CB -1.469 17.510 19.000 -0.036 0.000 0.824 120 A HN -0.004 nan 8.150 nan 0.000 0.444 121 V N -0.234 119.619 119.914 -0.103 0.000 2.255 121 V HA -0.336 3.788 4.120 0.006 0.000 0.247 121 V C 2.391 178.372 176.094 -0.188 0.000 1.051 121 V CA 2.456 64.676 62.300 -0.134 0.000 1.018 121 V CB -1.122 30.609 31.823 -0.155 0.000 0.641 121 V HN 0.843 nan 8.190 nan 0.000 0.445 122 H N 0.050 118.801 119.070 -0.532 0.000 2.265 122 H HA -0.291 4.268 4.556 0.006 0.000 0.293 122 H C 2.262 177.471 175.328 -0.197 0.000 1.089 122 H CA 1.973 57.668 56.048 -0.589 0.000 1.244 122 H CB -0.085 29.361 29.762 -0.526 0.000 1.355 122 H HN 0.419 nan 8.280 nan 0.000 0.485 123 A N 0.041 122.860 122.820 -0.002 0.000 1.859 123 A HA -0.259 4.065 4.320 0.006 0.000 0.217 123 A C 2.646 180.250 177.584 0.034 0.000 1.198 123 A CA 2.293 54.315 52.037 -0.025 0.000 0.629 123 A CB -1.223 17.743 19.000 -0.056 0.000 0.830 123 A HN 0.537 nan 8.150 nan 0.000 0.446 124 S N -0.406 115.306 115.700 0.019 0.000 2.359 124 S HA -0.135 4.339 4.470 0.006 0.000 0.224 124 S C 1.845 176.507 174.600 0.104 0.000 1.035 124 S CA 1.554 59.779 58.200 0.042 0.000 1.018 124 S CB -0.533 62.672 63.200 0.008 0.000 0.876 124 S HN 0.470 nan 8.310 nan 0.000 0.448 125 L N 1.016 122.303 121.223 0.107 0.000 2.081 125 L HA -0.204 4.140 4.340 0.006 0.000 0.212 125 L C 2.314 179.327 176.870 0.239 0.000 1.080 125 L CA 1.420 56.378 54.840 0.195 0.000 0.754 125 L CB -0.497 41.672 42.059 0.182 0.000 0.893 125 L HN 0.277 nan 8.230 nan 0.000 0.433 126 D N 0.012 120.533 120.400 0.202 0.000 2.097 126 D HA -0.181 4.463 4.640 0.006 0.000 0.197 126 D C 2.187 178.557 176.300 0.117 0.000 0.984 126 D CA 1.294 55.400 54.000 0.177 0.000 0.826 126 D CB 0.152 41.056 40.800 0.172 0.000 0.973 126 D HN 0.042 nan 8.370 nan 0.000 0.460 127 K N -1.027 119.433 120.400 0.099 0.000 2.147 127 K HA -0.102 4.221 4.320 0.006 0.000 0.205 127 K C 1.906 178.555 176.600 0.082 0.000 1.049 127 K CA 0.736 57.063 56.287 0.067 0.000 0.936 127 K CB -0.259 32.275 32.500 0.056 0.000 0.722 127 K HN 0.148 nan 8.250 nan 0.000 0.446 128 F N 1.336 121.280 119.950 -0.009 0.000 2.051 128 F HA -0.152 4.378 4.527 0.005 0.000 0.296 128 F C 1.593 177.370 175.800 -0.038 0.000 1.122 128 F CA 1.410 59.389 58.000 -0.034 0.000 1.201 128 F CB -0.351 38.622 39.000 -0.045 0.000 0.978 128 F HN -0.123 nan 8.300 nan 0.000 0.472 129 L N 0.027 121.213 121.223 -0.061 0.000 2.127 129 L HA -0.216 4.128 4.340 0.006 0.000 0.211 129 L C 2.720 179.484 176.870 -0.176 0.000 1.089 129 L CA 1.119 55.857 54.840 -0.170 0.000 0.757 129 L CB -1.153 40.932 42.059 0.045 0.000 0.899 129 L HN 0.298 nan 8.230 nan 0.000 0.434 130 A N -1.081 121.680 122.820 -0.097 0.000 1.930 130 A HA -0.177 4.147 4.320 0.006 0.000 0.217 130 A C 2.527 180.011 177.584 -0.166 0.000 1.175 130 A CA 1.935 53.917 52.037 -0.092 0.000 0.627 130 A CB -0.529 18.447 19.000 -0.040 0.000 0.815 130 A HN 0.321 nan 8.150 nan 0.000 0.443 131 S N -0.641 114.936 115.700 -0.205 0.000 2.383 131 S HA -0.107 4.366 4.470 0.006 0.000 0.227 131 S C 1.904 176.319 174.600 -0.309 0.000 1.026 131 S CA 1.338 59.403 58.200 -0.224 0.000 0.981 131 S CB -0.326 62.761 63.200 -0.189 0.000 0.818 131 S HN 0.337 nan 8.310 nan 0.000 0.472 132 V N 1.387 121.031 119.914 -0.450 0.000 2.307 132 V HA -0.146 3.977 4.120 0.006 0.000 0.245 132 V C 2.379 178.256 176.094 -0.361 0.000 1.045 132 V CA 1.889 63.931 62.300 -0.430 0.000 1.024 132 V CB -0.885 30.621 31.823 -0.528 0.000 0.651 132 V HN 0.428 nan 8.190 nan 0.000 0.449 133 S N -0.278 115.219 115.700 -0.337 0.000 2.365 133 S HA -0.248 4.226 4.470 0.006 0.000 0.225 133 S C 2.065 176.347 174.600 -0.530 0.000 1.039 133 S CA 2.137 60.063 58.200 -0.458 0.000 1.033 133 S CB -0.529 62.516 63.200 -0.257 0.000 0.887 133 S HN 0.677 nan 8.310 nan 0.000 0.447 134 T N 2.172 116.526 114.554 -0.333 0.000 2.708 134 T HA -0.061 4.293 4.350 0.006 0.000 0.266 134 T C 1.974 176.511 174.700 -0.272 0.000 1.037 134 T CA 1.261 63.203 62.100 -0.263 0.000 1.146 134 T CB -0.484 68.279 68.868 -0.175 0.000 0.865 134 T HN 0.187 nan 8.240 nan 0.000 0.435 135 V N 1.814 121.571 119.914 -0.262 0.000 2.282 135 V HA -0.157 3.967 4.120 0.006 0.000 0.249 135 V C 2.457 178.375 176.094 -0.294 0.000 1.057 135 V CA 1.583 63.741 62.300 -0.237 0.000 1.032 135 V CB -0.694 31.003 31.823 -0.211 0.000 0.645 135 V HN 0.476 nan 8.190 nan 0.000 0.447 136 L N 0.508 121.496 121.223 -0.392 0.000 2.291 136 L HA -0.077 4.267 4.340 0.006 0.000 0.214 136 L C 2.194 178.759 176.870 -0.510 0.000 1.120 136 L CA 1.794 56.370 54.840 -0.440 0.000 0.799 136 L CB -0.853 40.882 42.059 -0.541 0.000 0.925 136 L HN 0.590 nan 8.230 nan 0.000 0.446 137 T N -5.128 109.113 114.554 -0.521 0.000 3.105 137 T HA 0.062 4.416 4.350 0.006 0.000 0.253 137 T C 1.689 176.205 174.700 -0.306 0.000 1.047 137 T CA 0.380 62.250 62.100 -0.383 0.000 0.944 137 T CB 0.187 68.955 68.868 -0.168 0.000 1.016 137 T HN 0.299 nan 8.240 nan 0.000 0.544 138 S N 2.044 117.558 115.700 -0.309 0.000 2.395 138 S HA 0.080 4.554 4.470 0.006 0.000 0.225 138 S C 1.200 175.694 174.600 -0.175 0.000 1.027 138 S CA 0.128 58.216 58.200 -0.187 0.000 0.965 138 S CB -0.438 62.668 63.200 -0.156 0.000 0.812 138 S HN 0.465 nan 8.310 nan 0.000 0.482 139 K N 0.683 120.902 120.400 -0.302 0.000 3.000 139 K HA 0.348 4.672 4.320 0.006 0.000 0.239 139 K C -0.343 176.154 176.600 -0.171 0.000 1.269 139 K CA -0.252 55.919 56.287 -0.193 0.000 1.220 139 K CB 0.035 32.398 32.500 -0.228 0.000 1.645 139 K HN 0.437 nan 8.250 nan 0.000 0.423 140 Y N 0.948 121.270 120.300 0.036 0.000 2.205 140 Y HA -0.005 4.551 4.550 0.010 0.000 0.292 140 Y C 1.194 177.167 175.900 0.122 0.000 1.119 140 Y CA 0.364 58.519 58.100 0.090 0.000 1.117 140 Y CB 0.563 39.053 38.460 0.050 0.000 1.037 140 Y HN 0.173 nan 8.280 nan 0.000 0.510 141 R N 0.000 120.654 120.500 0.256 0.000 2.786 141 R HA 0.000 4.344 4.340 0.006 0.000 0.208 141 R CA 0.000 56.189 56.100 0.148 0.000 0.921 141 R CB 0.000 30.366 30.300 0.111 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535