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 1a3n_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 0.000 176.102 176.094 0.013 0.000 1.182 1 V CA 0.000 62.301 62.300 0.001 0.000 1.235 1 V CB 0.000 31.823 31.823 0.000 0.000 1.184 2 L N 2.830 124.069 121.223 0.026 0.000 2.278 2 L HA 0.481 4.828 4.340 0.011 0.000 0.287 2 L C 0.949 177.834 176.870 0.025 0.000 1.072 2 L CA 0.052 54.916 54.840 0.040 0.000 0.819 2 L CB 1.405 43.508 42.059 0.074 0.000 1.176 2 L HN 0.931 nan 8.230 nan 0.000 0.435 3 S N 3.468 119.178 115.700 0.017 0.000 2.596 3 S HA 0.233 4.710 4.470 0.011 0.000 0.260 3 S C -1.779 172.825 174.600 0.008 0.000 1.336 3 S CA -0.998 57.207 58.200 0.009 0.000 0.993 3 S CB 0.703 63.905 63.200 0.004 0.000 0.923 3 S HN 0.395 nan 8.310 nan 0.000 0.567 4 P HA 0.007 nan 4.420 nan 0.000 0.217 4 P C 1.538 178.836 177.300 -0.003 0.000 1.150 4 P CA 1.815 64.915 63.100 0.001 0.000 0.832 4 P CB -0.285 31.415 31.700 -0.000 0.000 0.787 5 A N -0.171 122.647 122.820 -0.003 0.000 1.930 5 A HA -0.202 4.125 4.320 0.011 0.000 0.217 5 A C 2.011 179.590 177.584 -0.007 0.000 1.175 5 A CA 1.843 53.877 52.037 -0.006 0.000 0.627 5 A CB -1.343 17.652 19.000 -0.007 0.000 0.815 5 A HN 0.082 nan 8.150 nan 0.000 0.443 6 D N 0.047 120.446 120.400 -0.002 0.000 2.097 6 D HA -0.136 4.511 4.640 0.011 0.000 0.195 6 D C 1.919 178.210 176.300 -0.014 0.000 0.989 6 D CA 1.442 55.443 54.000 0.003 0.000 0.827 6 D CB -0.245 40.570 40.800 0.025 0.000 0.966 6 D HN 0.510 nan 8.370 nan 0.000 0.456 7 K N 0.127 120.519 120.400 -0.013 0.000 2.057 7 K HA -0.068 4.259 4.320 0.011 0.000 0.207 7 K C 2.218 178.789 176.600 -0.048 0.000 1.049 7 K CA 1.162 57.428 56.287 -0.036 0.000 0.931 7 K CB -0.247 32.244 32.500 -0.016 0.000 0.714 7 K HN 0.043 nan 8.250 nan 0.000 0.440 8 T N 1.654 116.192 114.554 -0.027 0.000 2.684 8 T HA -0.115 4.242 4.350 0.011 0.000 0.267 8 T C 1.596 176.283 174.700 -0.022 0.000 1.036 8 T CA 1.461 63.548 62.100 -0.022 0.000 1.148 8 T CB -0.279 68.582 68.868 -0.013 0.000 0.863 8 T HN 0.197 nan 8.240 nan 0.000 0.436 9 N N 0.898 119.585 118.700 -0.021 0.000 2.120 9 N HA -0.063 4.684 4.740 0.011 0.000 0.188 9 N C 1.991 177.490 175.510 -0.019 0.000 1.024 9 N CA 0.789 53.830 53.050 -0.014 0.000 0.852 9 N CB -0.811 37.668 38.487 -0.013 0.000 1.003 9 N HN 0.223 nan 8.380 nan 0.000 0.424 10 V N 1.478 121.350 119.914 -0.069 0.000 2.295 10 V HA -0.191 3.936 4.120 0.011 0.000 0.246 10 V C 2.179 178.219 176.094 -0.089 0.000 1.049 10 V CA 1.485 63.695 62.300 -0.150 0.000 1.024 10 V CB -0.408 31.158 31.823 -0.428 0.000 0.648 10 V HN 0.288 nan 8.190 nan 0.000 0.447 11 K N 0.215 120.567 120.400 -0.079 0.000 2.057 11 K HA -0.131 4.195 4.320 0.011 0.000 0.207 11 K C 2.301 178.920 176.600 0.032 0.000 1.049 11 K CA 1.504 57.780 56.287 -0.018 0.000 0.931 11 K CB -0.396 32.085 32.500 -0.030 0.000 0.714 11 K HN 0.487 nan 8.250 nan 0.000 0.440 12 A N 1.330 124.163 122.820 0.021 0.000 1.873 12 A HA -0.066 4.261 4.320 0.011 0.000 0.215 12 A C 2.356 179.972 177.584 0.053 0.000 1.186 12 A CA 1.721 53.777 52.037 0.030 0.000 0.616 12 A CB -0.696 18.316 19.000 0.020 0.000 0.823 12 A HN 0.320 nan 8.150 nan 0.000 0.442 13 A N -1.566 121.300 122.820 0.076 0.000 1.873 13 A HA -0.176 4.151 4.320 0.011 0.000 0.215 13 A C 2.156 179.820 177.584 0.134 0.000 1.186 13 A CA 1.342 53.447 52.037 0.112 0.000 0.616 13 A CB -0.900 18.186 19.000 0.144 0.000 0.823 13 A HN 0.828 nan 8.150 nan 0.000 0.442 14 W N 0.824 122.116 121.300 -0.013 0.000 2.402 14 W HA -0.090 4.577 4.660 0.012 0.000 0.286 14 W C 2.006 178.525 176.519 -0.001 0.000 1.221 14 W CA 1.267 58.608 57.345 -0.006 0.000 1.257 14 W CB -0.286 29.131 29.460 -0.072 0.000 1.120 14 W HN 0.393 nan 8.180 nan 0.000 0.551 15 G N 0.762 109.603 108.800 0.069 0.000 2.432 15 G HA2 -0.264 3.703 3.960 0.011 0.000 0.219 15 G HA3 -0.264 3.703 3.960 0.011 0.000 0.219 15 G C 1.587 176.444 174.900 -0.071 0.000 1.135 15 G CA 0.605 45.706 45.100 0.001 0.000 0.767 15 G HN -0.001 nan 8.290 nan 0.000 0.550 16 K N 0.318 120.683 120.400 -0.058 0.000 2.288 16 K HA 0.095 4.422 4.320 0.011 0.000 0.201 16 K C 2.572 179.113 176.600 -0.098 0.000 1.048 16 K CA 0.227 56.485 56.287 -0.048 0.000 0.956 16 K CB -0.325 32.175 32.500 0.000 0.000 0.746 16 K HN 0.281 nan 8.250 nan 0.000 0.461 17 V N 0.348 120.111 119.914 -0.251 0.000 2.295 17 V HA -0.189 3.937 4.120 0.011 0.000 0.246 17 V C 1.891 177.774 176.094 -0.352 0.000 1.049 17 V CA 1.739 63.798 62.300 -0.401 0.000 1.024 17 V CB -1.043 30.223 31.823 -0.928 0.000 0.648 17 V HN 0.571 nan 8.190 nan 0.000 0.447 18 G N 0.416 109.013 108.800 -0.338 0.000 2.690 18 G HA2 -0.424 3.542 3.960 0.011 0.000 0.334 18 G HA3 -0.424 3.542 3.960 0.011 0.000 0.334 18 G C 1.247 175.987 174.900 -0.266 0.000 1.250 18 G CA 1.123 46.084 45.100 -0.231 0.000 0.994 18 G HN 1.145 nan 8.290 nan 0.000 0.549 19 A N -1.052 121.601 122.820 -0.279 0.000 2.172 19 A HA 0.126 4.452 4.320 0.011 0.000 0.216 19 A C 1.791 179.087 177.584 -0.479 0.000 1.154 19 A CA 1.897 53.730 52.037 -0.341 0.000 0.701 19 A CB -0.476 18.312 19.000 -0.352 0.000 0.789 19 A HN 0.730 nan 8.150 nan 0.000 0.465 20 H N -0.848 117.924 119.070 -0.496 0.000 2.539 20 H HA 0.238 4.801 4.556 0.011 0.000 0.267 20 H C 2.294 177.141 175.328 -0.803 0.000 0.982 20 H CA 0.604 56.202 56.048 -0.749 0.000 1.146 20 H CB -0.087 28.857 29.762 -1.364 0.000 1.382 20 H HN 0.560 nan 8.280 nan 0.000 0.577 21 A N 1.282 123.819 122.820 -0.472 0.000 1.903 21 A HA -0.204 4.123 4.320 0.011 0.000 0.219 21 A C 2.791 180.306 177.584 -0.115 0.000 1.191 21 A CA 1.842 53.708 52.037 -0.286 0.000 0.638 21 A CB -1.279 17.657 19.000 -0.107 0.000 0.823 21 A HN 0.466 nan 8.150 nan 0.000 0.451 22 G N -0.600 108.143 108.800 -0.094 0.000 2.529 22 G HA2 -0.361 3.606 3.960 0.011 0.000 0.219 22 G HA3 -0.361 3.606 3.960 0.011 0.000 0.219 22 G C 1.517 176.405 174.900 -0.020 0.000 1.177 22 G CA 1.329 46.406 45.100 -0.038 0.000 0.773 22 G HN 0.725 nan 8.290 nan 0.000 0.573 23 E N -0.798 119.368 120.200 -0.056 0.000 2.077 23 E HA -0.172 4.184 4.350 0.011 0.000 0.193 23 E C 2.227 178.917 176.600 0.150 0.000 0.989 23 E CA 0.942 57.357 56.400 0.026 0.000 0.800 23 E CB -0.209 29.504 29.700 0.022 0.000 0.746 23 E HN 0.512 nan 8.360 nan 0.000 0.452 24 Y N 0.083 120.321 120.300 -0.103 0.000 2.263 24 Y HA 0.066 4.622 4.550 0.011 0.000 0.292 24 Y C 2.506 178.397 175.900 -0.015 0.000 1.130 24 Y CA 0.930 58.961 58.100 -0.115 0.000 1.179 24 Y CB -1.186 37.161 38.460 -0.188 0.000 0.998 24 Y HN 0.164 nan 8.280 nan 0.000 0.532 25 G N -0.174 108.731 108.800 0.174 0.000 2.421 25 G HA2 -0.205 3.762 3.960 0.011 0.000 0.216 25 G HA3 -0.205 3.762 3.960 0.011 0.000 0.216 25 G C 1.980 176.915 174.900 0.057 0.000 1.171 25 G CA 1.248 46.419 45.100 0.118 0.000 0.775 25 G HN 0.432 nan 8.290 nan 0.000 0.543 26 A N 0.654 123.509 122.820 0.057 0.000 1.902 26 A HA -0.059 4.267 4.320 0.011 0.000 0.217 26 A C 2.168 179.773 177.584 0.034 0.000 1.181 26 A CA 2.062 54.125 52.037 0.043 0.000 0.623 26 A CB -0.477 18.545 19.000 0.036 0.000 0.818 26 A HN 0.496 nan 8.150 nan 0.000 0.443 27 E N -0.158 120.078 120.200 0.060 0.000 2.106 27 E HA -0.103 4.254 4.350 0.011 0.000 0.192 27 E C 2.101 178.704 176.600 0.005 0.000 0.984 27 E CA 0.935 57.368 56.400 0.056 0.000 0.806 27 E CB -0.240 29.516 29.700 0.093 0.000 0.750 27 E HN 0.536 nan 8.360 nan 0.000 0.458 28 A N 1.035 123.854 122.820 -0.001 0.000 1.933 28 A HA -0.136 4.191 4.320 0.011 0.000 0.218 28 A C 2.178 179.683 177.584 -0.132 0.000 1.175 28 A CA 1.033 53.046 52.037 -0.039 0.000 0.628 28 A CB -0.570 18.432 19.000 0.003 0.000 0.814 28 A HN 0.292 nan 8.150 nan 0.000 0.444 29 L N -0.930 120.179 121.223 -0.191 0.000 2.017 29 L HA -0.200 4.146 4.340 0.011 0.000 0.208 29 L C 2.659 179.129 176.870 -0.666 0.000 1.073 29 L CA 1.869 56.403 54.840 -0.510 0.000 0.745 29 L CB -0.531 41.318 42.059 -0.351 0.000 0.894 29 L HN 0.595 nan 8.230 nan 0.000 0.432 30 E N 0.431 120.512 120.200 -0.199 0.000 2.085 30 E HA -0.249 4.108 4.350 0.011 0.000 0.194 30 E C 2.357 178.953 176.600 -0.006 0.000 0.994 30 E CA 1.213 57.631 56.400 0.031 0.000 0.801 30 E CB 0.082 29.858 29.700 0.127 0.000 0.743 30 E HN 0.323 nan 8.360 nan 0.000 0.453 31 R N -0.007 120.464 120.500 -0.050 0.000 2.083 31 R HA -0.170 4.177 4.340 0.011 0.000 0.237 31 R C 2.592 178.878 176.300 -0.023 0.000 1.137 31 R CA 1.923 58.001 56.100 -0.037 0.000 0.951 31 R CB -0.414 29.859 30.300 -0.045 0.000 0.851 31 R HN 0.362 nan 8.270 nan 0.000 0.434 32 M N 0.070 119.628 119.600 -0.069 0.000 2.086 32 M HA -0.167 4.320 4.480 0.011 0.000 0.261 32 M C 1.481 177.856 176.300 0.125 0.000 1.067 32 M CA 1.783 57.123 55.300 0.066 0.000 1.116 32 M CB -0.049 32.477 32.600 -0.123 0.000 1.348 32 M HN 0.010 nan 8.290 nan 0.000 0.407 33 F N 0.713 120.723 119.950 0.099 0.000 2.171 33 F HA -0.167 4.366 4.527 0.010 0.000 0.300 33 F C 2.089 177.919 175.800 0.049 0.000 1.090 33 F CA 1.183 59.228 58.000 0.076 0.000 1.293 33 F CB -1.152 37.863 39.000 0.025 0.000 1.013 33 F HN 0.176 nan 8.300 nan 0.000 0.486 34 L N -1.628 119.707 121.223 0.186 0.000 2.095 34 L HA -0.120 4.227 4.340 0.011 0.000 0.204 34 L C 2.421 179.265 176.870 -0.044 0.000 1.080 34 L CA 1.054 55.936 54.840 0.069 0.000 0.759 34 L CB -0.754 41.325 42.059 0.033 0.000 0.914 34 L HN 0.003 nan 8.230 nan 0.000 0.439 35 S N -0.749 114.851 115.700 -0.167 0.000 2.395 35 S HA 0.041 4.518 4.470 0.011 0.000 0.225 35 S C 0.308 174.491 174.600 -0.695 0.000 1.027 35 S CA 0.827 58.714 58.200 -0.522 0.000 0.965 35 S CB 0.062 62.747 63.200 -0.859 0.000 0.812 35 S HN 0.177 nan 8.310 nan 0.000 0.482 36 F N 0.696 120.708 119.950 0.103 0.000 2.550 36 F HA 0.408 4.942 4.527 0.011 0.000 0.348 36 F C -2.360 173.531 175.800 0.150 0.000 1.219 36 F CA -2.465 55.602 58.000 0.112 0.000 1.203 36 F CB 1.055 40.120 39.000 0.108 0.000 1.436 36 F HN -0.044 nan 8.300 nan 0.000 0.541 37 P HA -0.136 nan 4.420 nan 0.000 0.222 37 P C 1.745 179.165 177.300 0.200 0.000 1.147 37 P CA 1.422 64.639 63.100 0.195 0.000 0.790 37 P CB -0.082 31.687 31.700 0.114 0.000 0.780 38 T N -3.939 110.740 114.554 0.208 0.000 3.007 38 T HA -0.133 4.224 4.350 0.011 0.000 0.270 38 T C 1.625 176.467 174.700 0.237 0.000 1.107 38 T CA 1.721 63.924 62.100 0.173 0.000 1.118 38 T CB -1.666 67.296 68.868 0.158 0.000 0.889 38 T HN 0.229 nan 8.240 nan 0.000 0.506 39 T N -0.159 114.607 114.554 0.353 0.000 3.035 39 T HA 0.090 4.447 4.350 0.011 0.000 0.268 39 T C 1.741 176.789 174.700 0.580 0.000 1.109 39 T CA 0.442 62.844 62.100 0.504 0.000 1.119 39 T CB -0.414 68.743 68.868 0.481 0.000 0.900 39 T HN 0.452 nan 8.240 nan 0.000 0.503 40 K N 1.422 122.047 120.400 0.375 0.000 2.362 40 K HA -0.042 4.285 4.320 0.011 0.000 0.200 40 K C 2.568 179.238 176.600 0.117 0.000 1.046 40 K CA 1.450 57.844 56.287 0.178 0.000 0.952 40 K CB -0.438 32.060 32.500 -0.002 0.000 0.753 40 K HN 0.668 nan 8.250 nan 0.000 0.466 41 T N -1.540 113.030 114.554 0.027 0.000 2.946 41 T HA -0.176 4.181 4.350 0.011 0.000 0.271 41 T C 1.452 175.951 174.700 -0.335 0.000 1.104 41 T CA 0.986 62.975 62.100 -0.184 0.000 1.114 41 T CB -0.328 68.347 68.868 -0.322 0.000 0.867 41 T HN 0.196 nan 8.240 nan 0.000 0.513 42 Y N -0.097 120.198 120.300 -0.008 0.000 2.511 42 Y HA 0.425 4.980 4.550 0.008 0.000 0.279 42 Y C 0.533 176.105 175.900 -0.547 0.000 1.157 42 Y CA -0.848 57.093 58.100 -0.266 0.000 1.300 42 Y CB 0.072 38.315 38.460 -0.361 0.000 1.052 42 Y HN 0.258 nan 8.280 nan 0.000 0.529 43 F N 0.181 120.119 119.950 -0.020 0.000 2.818 43 F HA 0.334 4.869 4.527 0.014 0.000 0.369 43 F C -1.760 173.947 175.800 -0.154 0.000 1.327 43 F CA -1.918 55.929 58.000 -0.255 0.000 1.211 43 F CB 0.593 39.260 39.000 -0.554 0.000 1.036 43 F HN -0.119 nan 8.300 nan 0.000 0.510 44 P HA -0.166 nan 4.420 nan 0.000 0.226 44 P C 1.014 178.418 177.300 0.174 0.000 1.153 44 P CA 1.456 64.623 63.100 0.110 0.000 0.777 44 P CB -0.136 31.601 31.700 0.062 0.000 0.794 45 H N -3.030 116.079 119.070 0.065 0.000 2.539 45 H HA 0.231 4.794 4.556 0.012 0.000 0.269 45 H C -0.062 175.463 175.328 0.327 0.000 0.980 45 H CA -0.602 55.530 56.048 0.141 0.000 1.152 45 H CB -0.662 29.169 29.762 0.115 0.000 1.407 45 H HN -0.005 nan 8.280 nan 0.000 0.564 46 F N 1.857 121.623 119.950 -0.307 0.000 2.470 46 F HA 0.253 4.789 4.527 0.015 0.000 0.329 46 F C 0.288 176.011 175.800 -0.128 0.000 1.072 46 F CA -2.006 55.853 58.000 -0.235 0.000 0.989 46 F CB 1.555 40.414 39.000 -0.235 0.000 1.193 46 F HN -0.020 nan 8.300 nan 0.000 0.481 47 D N 2.552 122.962 120.400 0.017 0.000 2.336 47 D HA 0.196 4.843 4.640 0.011 0.000 0.249 47 D C 0.322 176.618 176.300 -0.007 0.000 1.213 47 D CA 0.202 54.196 54.000 -0.011 0.000 0.870 47 D CB 0.545 41.319 40.800 -0.043 0.000 1.076 47 D HN 0.487 nan 8.370 nan 0.000 0.483 48 L N 2.567 123.778 121.223 -0.019 0.000 2.628 48 L HA 0.096 4.442 4.340 0.011 0.000 0.229 48 L C 0.949 177.825 176.870 0.011 0.000 1.137 48 L CA -0.286 54.523 54.840 -0.052 0.000 0.909 48 L CB -0.304 41.609 42.059 -0.244 0.000 1.137 48 L HN 0.319 nan 8.230 nan 0.000 0.470 49 S N -1.575 114.136 115.700 0.019 0.000 2.566 49 S HA -0.063 4.414 4.470 0.011 0.000 0.280 49 S C 0.137 174.789 174.600 0.087 0.000 1.343 49 S CA -0.464 57.770 58.200 0.057 0.000 1.036 49 S CB 0.243 63.470 63.200 0.045 0.000 0.866 49 S HN 0.302 nan 8.310 nan 0.000 0.526 50 H N 1.092 120.182 119.070 0.034 0.000 3.094 50 H HA 0.346 4.908 4.556 0.011 0.000 0.320 50 H C 1.636 176.982 175.328 0.030 0.000 1.000 50 H CA 1.652 57.724 56.048 0.040 0.000 1.413 50 H CB -0.408 29.373 29.762 0.032 0.000 1.405 50 H HN 1.170 nan 8.280 nan 0.000 0.586 51 G N 3.248 111.741 108.800 -0.512 0.000 2.184 51 G HA2 -0.336 3.631 3.960 0.011 0.000 0.264 51 G HA3 -0.336 3.631 3.960 0.011 0.000 0.264 51 G C 0.443 175.258 174.900 -0.141 0.000 0.975 51 G CA 0.559 45.454 45.100 -0.342 0.000 0.642 51 G HN 1.129 nan 8.290 nan 0.000 0.536 52 S N -0.004 115.640 115.700 -0.094 0.000 2.563 52 S HA 0.581 5.058 4.470 0.011 0.000 0.284 52 S C 1.837 176.383 174.600 -0.090 0.000 1.331 52 S CA 0.601 58.755 58.200 -0.076 0.000 1.047 52 S CB 1.584 64.744 63.200 -0.067 0.000 0.859 52 S HN 1.791 nan 8.310 nan 0.000 0.514 53 A N 2.805 125.567 122.820 -0.096 0.000 1.908 53 A HA -0.145 4.182 4.320 0.011 0.000 0.218 53 A C 2.345 179.845 177.584 -0.140 0.000 1.181 53 A CA 1.829 53.808 52.037 -0.096 0.000 0.627 53 A CB -1.031 17.917 19.000 -0.087 0.000 0.818 53 A HN 0.956 nan 8.150 nan 0.000 0.445 54 Q N -0.725 118.919 119.800 -0.259 0.000 2.084 54 Q HA -0.111 4.236 4.340 0.011 0.000 0.202 54 Q C 2.143 177.958 176.000 -0.309 0.000 0.978 54 Q CA 1.684 57.176 55.803 -0.519 0.000 0.844 54 Q CB -0.291 27.807 28.738 -1.067 0.000 0.898 54 Q HN 0.497 nan 8.270 nan 0.000 0.426 55 V N 1.133 120.983 119.914 -0.107 0.000 2.358 55 V HA -0.256 3.871 4.120 0.011 0.000 0.246 55 V C 1.937 178.099 176.094 0.113 0.000 1.047 55 V CA 1.748 64.133 62.300 0.143 0.000 1.035 55 V CB -0.375 31.550 31.823 0.170 0.000 0.658 55 V HN 0.303 nan 8.190 nan 0.000 0.452 56 K N 0.346 120.761 120.400 0.025 0.000 2.057 56 K HA -0.107 4.220 4.320 0.011 0.000 0.207 56 K C 2.256 178.880 176.600 0.040 0.000 1.049 56 K CA 1.528 57.825 56.287 0.017 0.000 0.931 56 K CB -0.639 31.849 32.500 -0.021 0.000 0.714 56 K HN 0.544 nan 8.250 nan 0.000 0.440 57 G N 0.439 109.263 108.800 0.040 0.000 2.404 57 G HA2 -0.292 3.675 3.960 0.011 0.000 0.215 57 G HA3 -0.292 3.675 3.960 0.011 0.000 0.215 57 G C 1.343 176.336 174.900 0.155 0.000 1.174 57 G CA 1.092 46.233 45.100 0.068 0.000 0.780 57 G HN 0.337 nan 8.290 nan 0.000 0.537 58 H N 0.795 119.947 119.070 0.137 0.000 2.389 58 H HA 0.034 4.597 4.556 0.012 0.000 0.299 58 H C 2.660 178.099 175.328 0.186 0.000 1.081 58 H CA 1.802 58.001 56.048 0.251 0.000 1.345 58 H CB -0.577 29.480 29.762 0.491 0.000 1.393 58 H HN 0.222 nan 8.280 nan 0.000 0.520 59 G N 0.470 109.302 108.800 0.053 0.000 2.446 59 G HA2 -0.358 3.609 3.960 0.011 0.000 0.217 59 G HA3 -0.358 3.609 3.960 0.011 0.000 0.217 59 G C 1.746 176.649 174.900 0.005 0.000 1.168 59 G CA 0.935 46.033 45.100 -0.004 0.000 0.771 59 G HN 0.457 nan 8.290 nan 0.000 0.551 60 K N 0.389 120.807 120.400 0.029 0.000 2.057 60 K HA -0.061 4.266 4.320 0.011 0.000 0.207 60 K C 2.515 179.145 176.600 0.049 0.000 1.049 60 K CA 1.272 57.582 56.287 0.039 0.000 0.931 60 K CB -0.151 32.369 32.500 0.034 0.000 0.714 60 K HN 0.202 nan 8.250 nan 0.000 0.440 61 K N 0.129 120.553 120.400 0.040 0.000 2.026 61 K HA -0.117 4.210 4.320 0.011 0.000 0.208 61 K C 2.030 178.648 176.600 0.031 0.000 1.048 61 K CA 1.477 57.798 56.287 0.056 0.000 0.929 61 K CB -0.082 32.486 32.500 0.112 0.000 0.713 61 K HN 0.006 nan 8.250 nan 0.000 0.439 62 V N 1.304 121.185 119.914 -0.056 0.000 2.295 62 V HA -0.257 3.869 4.120 0.011 0.000 0.246 62 V C 2.358 178.492 176.094 0.065 0.000 1.049 62 V CA 2.105 64.384 62.300 -0.035 0.000 1.024 62 V CB -0.645 31.107 31.823 -0.118 0.000 0.648 62 V HN 0.364 nan 8.190 nan 0.000 0.447 63 A N -0.219 122.677 122.820 0.128 0.000 1.930 63 A HA -0.216 4.111 4.320 0.011 0.000 0.217 63 A C 1.938 179.702 177.584 0.300 0.000 1.175 63 A CA 1.867 54.090 52.037 0.309 0.000 0.627 63 A CB -0.551 18.631 19.000 0.304 0.000 0.815 63 A HN 0.548 nan 8.150 nan 0.000 0.443 64 D N 0.172 120.682 120.400 0.183 0.000 2.178 64 D HA 0.007 4.654 4.640 0.011 0.000 0.202 64 D C 2.151 178.530 176.300 0.132 0.000 0.974 64 D CA 1.312 55.411 54.000 0.164 0.000 0.841 64 D CB -0.371 40.497 40.800 0.113 0.000 0.953 64 D HN 0.427 nan 8.370 nan 0.000 0.478 65 A N 0.612 123.490 122.820 0.096 0.000 1.930 65 A HA -0.095 4.231 4.320 0.011 0.000 0.217 65 A C 2.321 179.921 177.584 0.027 0.000 1.175 65 A CA 0.796 52.872 52.037 0.064 0.000 0.627 65 A CB -0.697 18.335 19.000 0.054 0.000 0.815 65 A HN 0.197 nan 8.150 nan 0.000 0.443 66 L N -0.766 120.443 121.223 -0.023 0.000 2.093 66 L HA -0.147 4.200 4.340 0.011 0.000 0.208 66 L C 2.761 179.485 176.870 -0.243 0.000 1.085 66 L CA 1.642 56.367 54.840 -0.192 0.000 0.755 66 L CB -0.903 40.876 42.059 -0.468 0.000 0.904 66 L HN 0.331 nan 8.230 nan 0.000 0.435 67 T N -0.461 114.091 114.554 -0.003 0.000 2.684 67 T HA -0.213 4.144 4.350 0.011 0.000 0.267 67 T C 1.717 176.480 174.700 0.106 0.000 1.036 67 T CA 1.804 64.006 62.100 0.170 0.000 1.148 67 T CB -0.369 68.725 68.868 0.377 0.000 0.863 67 T HN 0.308 nan 8.240 nan 0.000 0.436 68 N N 1.737 120.516 118.700 0.132 0.000 2.069 68 N HA -0.093 4.654 4.740 0.011 0.000 0.191 68 N C 1.951 177.614 175.510 0.255 0.000 1.031 68 N CA 1.938 55.113 53.050 0.208 0.000 0.852 68 N CB -0.646 37.932 38.487 0.152 0.000 1.018 68 N HN 0.368 nan 8.380 nan 0.000 0.423 69 A N 0.119 123.025 122.820 0.143 0.000 1.902 69 A HA -0.063 4.264 4.320 0.011 0.000 0.217 69 A C 2.547 180.244 177.584 0.190 0.000 1.181 69 A CA 1.753 53.892 52.037 0.170 0.000 0.623 69 A CB -0.938 18.136 19.000 0.123 0.000 0.818 69 A HN 0.194 nan 8.150 nan 0.000 0.443 70 V N -0.151 119.798 119.914 0.058 0.000 2.343 70 V HA -0.253 3.874 4.120 0.011 0.000 0.247 70 V C 3.031 179.085 176.094 -0.066 0.000 1.051 70 V CA 1.926 64.154 62.300 -0.120 0.000 1.036 70 V CB -1.187 30.465 31.823 -0.285 0.000 0.654 70 V HN 0.615 nan 8.190 nan 0.000 0.451 71 A N -0.797 121.985 122.820 -0.064 0.000 2.019 71 A HA -0.191 4.136 4.320 0.011 0.000 0.219 71 A C 1.500 178.816 177.584 -0.446 0.000 1.164 71 A CA 1.680 53.581 52.037 -0.227 0.000 0.644 71 A CB -0.549 18.284 19.000 -0.279 0.000 0.805 71 A HN 0.770 nan 8.150 nan 0.000 0.449 72 H N -2.185 116.903 119.070 0.030 0.000 2.505 72 H HA 0.316 4.879 4.556 0.011 0.000 0.260 72 H C 0.976 176.327 175.328 0.038 0.000 1.168 72 H CA 0.037 56.103 56.048 0.029 0.000 0.945 72 H CB 0.511 30.289 29.762 0.027 0.000 1.800 72 H HN 0.116 nan 8.280 nan 0.000 0.586 73 V N 0.306 120.274 119.914 0.089 0.000 2.688 73 V HA -0.230 3.896 4.120 0.011 0.000 0.256 73 V C 1.041 177.186 176.094 0.085 0.000 1.084 73 V CA 2.056 64.420 62.300 0.107 0.000 1.103 73 V CB 0.006 31.866 31.823 0.061 0.000 0.688 73 V HN 0.556 nan 8.190 nan 0.000 0.480 74 D N -0.381 120.059 120.400 0.066 0.000 2.347 74 D HA 0.027 4.673 4.640 0.011 0.000 0.213 74 D C 0.678 177.011 176.300 0.054 0.000 0.985 74 D CA 0.784 54.815 54.000 0.051 0.000 0.879 74 D CB 0.125 40.948 40.800 0.039 0.000 0.919 74 D HN 0.494 nan 8.370 nan 0.000 0.526 75 D N -0.267 120.177 120.400 0.074 0.000 2.968 75 D HA 0.146 4.793 4.640 0.011 0.000 0.301 75 D C 1.140 177.470 176.300 0.050 0.000 1.226 75 D CA -0.127 53.905 54.000 0.053 0.000 0.746 75 D CB 0.055 40.885 40.800 0.050 0.000 1.278 75 D HN -0.145 nan 8.370 nan 0.000 0.544 76 M N 0.092 119.718 119.600 0.042 0.000 2.132 76 M HA -0.009 4.478 4.480 0.011 0.000 0.263 76 M C -0.825 175.465 176.300 -0.016 0.000 1.065 76 M CA 1.442 56.754 55.300 0.020 0.000 1.122 76 M CB -1.065 31.537 32.600 0.003 0.000 1.365 76 M HN 0.115 nan 8.290 nan 0.000 0.411 77 P HA -0.157 nan 4.420 nan 0.000 0.216 77 P C 0.601 177.886 177.300 -0.025 0.000 1.157 77 P CA 1.578 64.659 63.100 -0.030 0.000 0.880 77 P CB -0.179 31.506 31.700 -0.025 0.000 0.791 78 N N -1.195 117.493 118.700 -0.021 0.000 2.216 78 N HA -0.052 4.694 4.740 0.011 0.000 0.183 78 N C 1.737 177.213 175.510 -0.057 0.000 1.017 78 N CA 1.000 54.032 53.050 -0.030 0.000 0.861 78 N CB -0.497 37.975 38.487 -0.025 0.000 0.986 78 N HN 0.013 nan 8.380 nan 0.000 0.428 79 A N 0.356 123.130 122.820 -0.076 0.000 2.015 79 A HA 0.008 4.335 4.320 0.011 0.000 0.219 79 A C 1.553 179.093 177.584 -0.073 0.000 1.163 79 A CA 0.959 52.914 52.037 -0.137 0.000 0.646 79 A CB -0.285 18.623 19.000 -0.153 0.000 0.806 79 A HN 0.227 nan 8.150 nan 0.000 0.448 80 L N -0.828 120.371 121.223 -0.039 0.000 2.741 80 L HA 0.147 4.493 4.340 0.011 0.000 0.237 80 L C 2.094 178.959 176.870 -0.008 0.000 1.178 80 L CA 0.275 55.103 54.840 -0.020 0.000 0.973 80 L CB 0.058 42.096 42.059 -0.035 0.000 1.255 80 L HN 0.353 nan 8.230 nan 0.000 0.498 81 S N 1.168 116.861 115.700 -0.012 0.000 2.365 81 S HA -0.255 4.222 4.470 0.011 0.000 0.225 81 S C 2.198 176.811 174.600 0.021 0.000 1.039 81 S CA 1.876 60.076 58.200 0.000 0.000 1.033 81 S CB 0.114 63.312 63.200 -0.004 0.000 0.887 81 S HN 0.553 nan 8.310 nan 0.000 0.447 82 A N 0.561 123.397 122.820 0.027 0.000 1.930 82 A HA 0.055 4.382 4.320 0.011 0.000 0.217 82 A C 2.062 179.691 177.584 0.074 0.000 1.175 82 A CA 1.290 53.355 52.037 0.047 0.000 0.627 82 A CB -0.630 18.396 19.000 0.043 0.000 0.815 82 A HN 0.516 nan 8.150 nan 0.000 0.443 83 L N 0.625 121.903 121.223 0.091 0.000 2.156 83 L HA -0.075 4.271 4.340 0.011 0.000 0.208 83 L C 2.785 179.788 176.870 0.222 0.000 1.095 83 L CA 2.264 57.211 54.840 0.178 0.000 0.770 83 L CB -0.489 41.660 42.059 0.149 0.000 0.914 83 L HN 0.523 nan 8.230 nan 0.000 0.439 84 S N -1.907 113.846 115.700 0.088 0.000 2.387 84 S HA -0.133 4.344 4.470 0.011 0.000 0.226 84 S C 1.666 176.273 174.600 0.011 0.000 1.026 84 S CA 0.928 59.158 58.200 0.050 0.000 0.972 84 S CB -0.514 62.677 63.200 -0.015 0.000 0.814 84 S HN 0.386 nan 8.310 nan 0.000 0.477 85 D N 1.737 122.135 120.400 -0.004 0.000 2.117 85 D HA -0.024 4.623 4.640 0.011 0.000 0.197 85 D C 1.895 178.149 176.300 -0.077 0.000 0.987 85 D CA 0.863 54.821 54.000 -0.070 0.000 0.829 85 D CB -0.549 40.306 40.800 0.092 0.000 0.961 85 D HN 0.356 nan 8.370 nan 0.000 0.460 86 L N 0.390 121.630 121.223 0.029 0.000 2.046 86 L HA -0.177 4.169 4.340 0.011 0.000 0.208 86 L C 1.975 178.783 176.870 -0.103 0.000 1.077 86 L CA 1.952 56.783 54.840 -0.015 0.000 0.747 86 L CB -0.570 41.488 42.059 -0.003 0.000 0.896 86 L HN 0.029 nan 8.230 nan 0.000 0.432 87 H N -0.708 118.355 119.070 -0.012 0.000 2.363 87 H HA 0.089 4.651 4.556 0.010 0.000 0.301 87 H C 2.176 177.360 175.328 -0.239 0.000 1.074 87 H CA 1.469 57.538 56.048 0.036 0.000 1.354 87 H CB -0.377 29.557 29.762 0.287 0.000 1.397 87 H HN 0.493 nan 8.280 nan 0.000 0.516 88 A N 0.304 122.950 122.820 -0.289 0.000 1.930 88 A HA -0.164 4.162 4.320 0.011 0.000 0.217 88 A C 1.464 178.697 177.584 -0.585 0.000 1.175 88 A CA 1.689 53.251 52.037 -0.791 0.000 0.627 88 A CB -0.220 18.391 19.000 -0.649 0.000 0.815 88 A HN 0.450 nan 8.150 nan 0.000 0.443 89 H N -1.433 117.524 119.070 -0.188 0.000 2.639 89 H HA 0.204 4.765 4.556 0.009 0.000 0.267 89 H C 1.330 176.583 175.328 -0.125 0.000 0.958 89 H CA 1.022 56.986 56.048 -0.141 0.000 1.221 89 H CB 0.364 30.077 29.762 -0.082 0.000 1.446 89 H HN 0.347 nan 8.280 nan 0.000 0.512 90 K N 0.218 120.601 120.400 -0.029 0.000 2.363 90 K HA 0.229 4.556 4.320 0.011 0.000 0.215 90 K C 2.282 178.821 176.600 -0.102 0.000 1.179 90 K CA -0.074 56.179 56.287 -0.056 0.000 0.856 90 K CB -0.261 32.209 32.500 -0.052 0.000 1.371 90 K HN 0.063 nan 8.250 nan 0.000 0.455 91 L N 1.048 122.181 121.223 -0.151 0.000 2.017 91 L HA -0.008 4.339 4.340 0.011 0.000 0.208 91 L C 0.421 177.249 176.870 -0.070 0.000 1.073 91 L CA 0.849 55.597 54.840 -0.154 0.000 0.745 91 L CB -0.397 41.492 42.059 -0.284 0.000 0.894 91 L HN 0.303 nan 8.230 nan 0.000 0.432 92 R N -0.639 119.803 120.500 -0.096 0.000 3.422 92 R HA -0.137 4.209 4.340 0.011 0.000 0.267 92 R C -0.605 175.781 176.300 0.144 0.000 1.074 92 R CA -0.182 55.866 56.100 -0.088 0.000 0.718 92 R CB -2.084 28.169 30.300 -0.079 0.000 1.157 92 R HN 0.100 nan 8.270 nan 0.000 0.440 93 V N 1.271 121.291 119.914 0.176 0.000 2.572 93 V HA -0.016 4.111 4.120 0.011 0.000 0.291 93 V C 1.232 177.464 176.094 0.230 0.000 1.039 93 V CA -0.041 62.201 62.300 -0.097 0.000 1.055 93 V CB 1.143 32.751 31.823 -0.357 0.000 0.969 93 V HN 0.206 nan 8.190 nan 0.000 0.482 94 D N 6.533 127.060 120.400 0.211 0.000 2.488 94 D HA 0.015 4.662 4.640 0.011 0.000 0.238 94 D C -1.571 174.846 176.300 0.195 0.000 1.138 94 D CA -1.069 53.082 54.000 0.252 0.000 0.873 94 D CB 1.809 42.758 40.800 0.248 0.000 1.183 94 D HN 0.273 nan 8.370 nan 0.000 0.458 95 P HA -0.171 nan 4.420 nan 0.000 0.218 95 P C 1.527 178.893 177.300 0.110 0.000 1.146 95 P CA 0.926 64.024 63.100 -0.004 0.000 0.813 95 P CB 0.063 31.609 31.700 -0.257 0.000 0.778 96 V N -2.482 117.474 119.914 0.071 0.000 2.568 96 V HA -0.234 3.893 4.120 0.011 0.000 0.253 96 V C 1.730 177.845 176.094 0.035 0.000 1.072 96 V CA 1.931 64.256 62.300 0.041 0.000 1.084 96 V CB -1.488 30.355 31.823 0.033 0.000 0.676 96 V HN 0.130 nan 8.190 nan 0.000 0.469 97 N N 0.022 118.750 118.700 0.047 0.000 2.459 97 N HA -0.017 4.730 4.740 0.011 0.000 0.181 97 N C 1.553 176.983 175.510 -0.134 0.000 1.046 97 N CA 1.548 54.561 53.050 -0.062 0.000 0.904 97 N CB -0.269 38.142 38.487 -0.127 0.000 0.964 97 N HN 0.584 nan 8.380 nan 0.000 0.444 98 F N 1.984 121.865 119.950 -0.116 0.000 2.234 98 F HA -0.019 4.513 4.527 0.007 0.000 0.299 98 F C 2.303 178.038 175.800 -0.108 0.000 1.087 98 F CA 0.921 58.849 58.000 -0.120 0.000 1.340 98 F CB -0.076 38.826 39.000 -0.163 0.000 1.031 98 F HN -0.082 nan 8.300 nan 0.000 0.500 99 K N 0.188 120.619 120.400 0.052 0.000 2.148 99 K HA -0.104 4.222 4.320 0.011 0.000 0.204 99 K C 2.001 178.557 176.600 -0.074 0.000 1.050 99 K CA 1.110 57.389 56.287 -0.014 0.000 0.942 99 K CB -0.372 32.100 32.500 -0.046 0.000 0.724 99 K HN 0.313 nan 8.250 nan 0.000 0.446 100 L N 0.483 121.597 121.223 -0.181 0.000 2.027 100 L HA -0.176 4.171 4.340 0.011 0.000 0.206 100 L C 2.436 179.242 176.870 -0.107 0.000 1.074 100 L CA 0.614 55.240 54.840 -0.356 0.000 0.745 100 L CB -0.493 41.251 42.059 -0.525 0.000 0.898 100 L HN 0.134 nan 8.230 nan 0.000 0.433 101 L N -0.494 120.681 121.223 -0.080 0.000 2.093 101 L HA -0.134 4.213 4.340 0.011 0.000 0.208 101 L C 2.587 179.462 176.870 0.009 0.000 1.085 101 L CA 1.627 56.442 54.840 -0.041 0.000 0.755 101 L CB -0.483 41.517 42.059 -0.097 0.000 0.904 101 L HN 0.076 nan 8.230 nan 0.000 0.435 102 S N -1.246 114.468 115.700 0.024 0.000 2.370 102 S HA -0.285 4.192 4.470 0.011 0.000 0.226 102 S C 1.941 176.607 174.600 0.111 0.000 1.033 102 S CA 1.502 59.739 58.200 0.061 0.000 1.011 102 S CB -0.624 62.610 63.200 0.057 0.000 0.852 102 S HN 0.767 nan 8.310 nan 0.000 0.457 103 H N 0.598 119.687 119.070 0.033 0.000 2.321 103 H HA -0.071 4.492 4.556 0.011 0.000 0.300 103 H C 2.105 177.488 175.328 0.091 0.000 1.087 103 H CA 1.819 57.913 56.048 0.076 0.000 1.319 103 H CB -0.768 29.042 29.762 0.079 0.000 1.379 103 H HN 0.374 nan 8.280 nan 0.000 0.501 104 C N 0.019 119.319 119.300 0.000 0.000 2.435 104 C HA -0.020 4.446 4.460 0.011 0.000 0.279 104 C C 2.948 177.897 174.990 -0.069 0.000 1.321 104 C CA 0.712 59.687 59.018 -0.072 0.000 1.752 104 C CB -1.111 26.654 27.740 0.043 0.000 1.959 104 C HN 0.549 nan 8.230 nan 0.000 0.500 105 L N -0.159 121.064 121.223 0.000 0.000 2.056 105 L HA -0.128 4.219 4.340 0.011 0.000 0.207 105 L C 2.502 179.399 176.870 0.046 0.000 1.078 105 L CA 0.942 55.818 54.840 0.058 0.000 0.749 105 L CB -0.552 41.580 42.059 0.121 0.000 0.901 105 L HN 0.265 nan 8.230 nan 0.000 0.433 106 L N -0.791 120.451 121.223 0.032 0.000 2.083 106 L HA -0.169 4.178 4.340 0.011 0.000 0.209 106 L C 2.338 179.107 176.870 -0.169 0.000 1.083 106 L CA 1.499 56.362 54.840 0.038 0.000 0.752 106 L CB -0.286 41.844 42.059 0.119 0.000 0.899 106 L HN -0.061 nan 8.230 nan 0.000 0.433 107 V N -1.115 118.639 119.914 -0.266 0.000 2.427 107 V HA -0.283 3.844 4.120 0.011 0.000 0.248 107 V C 2.428 178.334 176.094 -0.313 0.000 1.051 107 V CA 2.102 64.200 62.300 -0.337 0.000 1.048 107 V CB -0.803 30.815 31.823 -0.342 0.000 0.666 107 V HN 0.517 nan 8.190 nan 0.000 0.456 108 T N 0.437 114.866 114.554 -0.208 0.000 2.684 108 T HA -0.157 4.200 4.350 0.011 0.000 0.267 108 T C 1.886 176.448 174.700 -0.231 0.000 1.036 108 T CA 1.589 63.586 62.100 -0.172 0.000 1.148 108 T CB -0.294 68.522 68.868 -0.086 0.000 0.863 108 T HN 0.293 nan 8.240 nan 0.000 0.436 109 L N 0.627 121.734 121.223 -0.193 0.000 2.046 109 L HA -0.092 4.254 4.340 0.011 0.000 0.208 109 L C 3.045 179.687 176.870 -0.380 0.000 1.077 109 L CA 1.174 55.912 54.840 -0.170 0.000 0.747 109 L CB -0.678 41.421 42.059 0.067 0.000 0.896 109 L HN 0.256 nan 8.230 nan 0.000 0.432 110 A N 0.055 122.404 122.820 -0.784 0.000 1.902 110 A HA -0.169 4.157 4.320 0.011 0.000 0.217 110 A C 2.463 179.691 177.584 -0.592 0.000 1.181 110 A CA 1.734 53.040 52.037 -1.218 0.000 0.623 110 A CB -0.640 17.456 19.000 -1.505 0.000 0.818 110 A HN 0.407 nan 8.150 nan 0.000 0.443 111 A N -2.186 120.346 122.820 -0.480 0.000 2.066 111 A HA -0.082 4.245 4.320 0.011 0.000 0.218 111 A C 1.850 179.117 177.584 -0.527 0.000 1.157 111 A CA 1.326 53.094 52.037 -0.448 0.000 0.670 111 A CB -0.553 18.174 19.000 -0.456 0.000 0.804 111 A HN 0.675 nan 8.150 nan 0.000 0.453 112 H N -1.764 117.071 119.070 -0.391 0.000 2.827 112 H HA 0.331 4.894 4.556 0.011 0.000 0.269 112 H C -0.370 174.827 175.328 -0.217 0.000 1.031 112 H CA 0.181 56.009 56.048 -0.367 0.000 1.202 112 H CB 0.519 29.855 29.762 -0.710 0.000 1.511 112 H HN 0.313 nan 8.280 nan 0.000 0.517 113 L N 2.954 124.132 121.223 -0.075 0.000 2.679 113 L HA 0.225 4.571 4.340 0.011 0.000 0.238 113 L C -1.681 175.201 176.870 0.021 0.000 1.330 113 L CA -1.378 53.465 54.840 0.005 0.000 0.935 113 L CB 1.427 43.526 42.059 0.067 0.000 1.243 113 L HN -0.085 nan 8.230 nan 0.000 0.484 114 P HA -0.209 nan 4.420 nan 0.000 0.215 114 P C 1.425 178.756 177.300 0.051 0.000 1.153 114 P CA 1.505 64.610 63.100 0.007 0.000 0.853 114 P CB 0.512 32.198 31.700 -0.023 0.000 0.788 115 A N -0.000 122.846 122.820 0.044 0.000 1.968 115 A HA -0.130 4.196 4.320 0.011 0.000 0.217 115 A C 1.989 179.614 177.584 0.068 0.000 1.169 115 A CA 1.451 53.517 52.037 0.048 0.000 0.638 115 A CB -0.891 18.128 19.000 0.033 0.000 0.812 115 A HN 0.145 nan 8.150 nan 0.000 0.446 116 E N -1.503 118.751 120.200 0.091 0.000 2.318 116 E HA 0.126 4.483 4.350 0.011 0.000 0.193 116 E C 0.207 176.898 176.600 0.150 0.000 0.998 116 E CA -0.049 56.413 56.400 0.103 0.000 0.859 116 E CB -0.093 29.665 29.700 0.097 0.000 0.812 116 E HN 0.516 nan 8.360 nan 0.000 0.492 117 F N 2.995 122.955 119.950 0.017 0.000 2.659 117 F HA 0.087 4.621 4.527 0.011 0.000 0.360 117 F C 0.415 176.245 175.800 0.050 0.000 1.218 117 F CA -0.407 57.608 58.000 0.026 0.000 1.317 117 F CB -0.600 38.391 39.000 -0.015 0.000 1.697 117 F HN -0.168 nan 8.300 nan 0.000 0.637 118 T N 0.774 115.299 114.554 -0.048 0.000 2.754 118 T HA 0.252 4.609 4.350 0.011 0.000 0.286 118 T C -1.585 173.031 174.700 -0.139 0.000 0.997 118 T CA -1.531 60.540 62.100 -0.049 0.000 0.982 118 T CB 1.089 69.942 68.868 -0.026 0.000 1.027 118 T HN 0.087 nan 8.240 nan 0.000 0.529 119 P HA -0.039 nan 4.420 nan 0.000 0.215 119 P C 1.733 178.953 177.300 -0.132 0.000 1.157 119 P CA 1.606 64.648 63.100 -0.098 0.000 0.868 119 P CB -0.372 31.293 31.700 -0.059 0.000 0.788 120 A N -0.725 122.040 122.820 -0.092 0.000 1.902 120 A HA -0.163 4.164 4.320 0.011 0.000 0.217 120 A C 2.361 179.896 177.584 -0.082 0.000 1.181 120 A CA 1.862 53.853 52.037 -0.077 0.000 0.623 120 A CB -1.695 17.276 19.000 -0.048 0.000 0.818 120 A HN 0.041 nan 8.150 nan 0.000 0.443 121 V N -0.545 119.308 119.914 -0.101 0.000 2.358 121 V HA -0.264 3.862 4.120 0.011 0.000 0.246 121 V C 2.400 178.410 176.094 -0.140 0.000 1.047 121 V CA 2.162 64.406 62.300 -0.093 0.000 1.035 121 V CB -0.990 30.790 31.823 -0.071 0.000 0.658 121 V HN 0.868 nan 8.190 nan 0.000 0.452 122 H N 0.291 119.057 119.070 -0.508 0.000 2.319 122 H HA -0.206 4.357 4.556 0.011 0.000 0.299 122 H C 2.238 177.448 175.328 -0.197 0.000 1.092 122 H CA 1.545 57.222 56.048 -0.618 0.000 1.302 122 H CB 0.103 29.339 29.762 -0.876 0.000 1.373 122 H HN 0.419 nan 8.280 nan 0.000 0.497 123 A N 0.194 122.959 122.820 -0.092 0.000 1.902 123 A HA -0.162 4.165 4.320 0.011 0.000 0.217 123 A C 2.612 180.206 177.584 0.017 0.000 1.181 123 A CA 1.709 53.704 52.037 -0.070 0.000 0.623 123 A CB -0.781 18.157 19.000 -0.103 0.000 0.818 123 A HN 0.508 nan 8.150 nan 0.000 0.443 124 S N -0.077 115.632 115.700 0.014 0.000 2.368 124 S HA -0.109 4.368 4.470 0.011 0.000 0.225 124 S C 1.836 176.504 174.600 0.114 0.000 1.030 124 S CA 1.498 59.726 58.200 0.046 0.000 0.999 124 S CB -0.473 62.737 63.200 0.017 0.000 0.844 124 S HN 0.496 nan 8.310 nan 0.000 0.459 125 L N 1.064 122.366 121.223 0.132 0.000 2.046 125 L HA -0.156 4.191 4.340 0.011 0.000 0.208 125 L C 2.397 179.423 176.870 0.260 0.000 1.077 125 L CA 1.376 56.351 54.840 0.225 0.000 0.747 125 L CB -0.532 41.678 42.059 0.252 0.000 0.896 125 L HN 0.244 nan 8.230 nan 0.000 0.432 126 D N 0.117 120.649 120.400 0.220 0.000 2.117 126 D HA -0.181 4.466 4.640 0.011 0.000 0.197 126 D C 2.185 178.561 176.300 0.126 0.000 0.987 126 D CA 1.307 55.422 54.000 0.191 0.000 0.829 126 D CB 0.172 41.088 40.800 0.193 0.000 0.961 126 D HN 0.099 nan 8.370 nan 0.000 0.460 127 K N -0.879 119.588 120.400 0.112 0.000 2.057 127 K HA -0.117 4.210 4.320 0.011 0.000 0.206 127 K C 2.074 178.732 176.600 0.097 0.000 1.050 127 K CA 0.875 57.208 56.287 0.077 0.000 0.935 127 K CB -0.332 32.207 32.500 0.066 0.000 0.715 127 K HN 0.192 nan 8.250 nan 0.000 0.439 128 F N 1.820 121.770 119.950 0.001 0.000 2.134 128 F HA -0.150 4.385 4.527 0.013 0.000 0.299 128 F C 1.634 177.415 175.800 -0.031 0.000 1.097 128 F CA 1.303 59.291 58.000 -0.021 0.000 1.264 128 F CB -0.161 38.824 39.000 -0.025 0.000 1.001 128 F HN -0.112 nan 8.300 nan 0.000 0.479 129 L N -0.093 121.066 121.223 -0.106 0.000 2.156 129 L HA -0.095 4.252 4.340 0.011 0.000 0.208 129 L C 2.777 179.534 176.870 -0.189 0.000 1.095 129 L CA 0.937 55.640 54.840 -0.230 0.000 0.770 129 L CB -1.145 40.908 42.059 -0.010 0.000 0.914 129 L HN 0.248 nan 8.230 nan 0.000 0.439 130 A N -0.596 122.164 122.820 -0.099 0.000 1.930 130 A HA -0.150 4.177 4.320 0.011 0.000 0.217 130 A C 2.504 179.998 177.584 -0.152 0.000 1.175 130 A CA 1.892 53.873 52.037 -0.094 0.000 0.627 130 A CB -0.457 18.518 19.000 -0.043 0.000 0.815 130 A HN 0.349 nan 8.150 nan 0.000 0.443 131 S N -0.434 115.163 115.700 -0.173 0.000 2.383 131 S HA -0.092 4.385 4.470 0.011 0.000 0.227 131 S C 1.864 176.309 174.600 -0.260 0.000 1.026 131 S CA 1.250 59.342 58.200 -0.180 0.000 0.981 131 S CB -0.347 62.782 63.200 -0.117 0.000 0.818 131 S HN 0.330 nan 8.310 nan 0.000 0.472 132 V N 1.814 121.483 119.914 -0.409 0.000 2.295 132 V HA -0.162 3.965 4.120 0.011 0.000 0.246 132 V C 2.422 178.344 176.094 -0.287 0.000 1.049 132 V CA 1.877 63.937 62.300 -0.400 0.000 1.024 132 V CB -0.904 30.583 31.823 -0.561 0.000 0.648 132 V HN 0.429 nan 8.190 nan 0.000 0.447 133 S N -0.390 115.159 115.700 -0.253 0.000 2.370 133 S HA -0.220 4.257 4.470 0.011 0.000 0.226 133 S C 2.075 176.410 174.600 -0.442 0.000 1.033 133 S CA 1.995 60.020 58.200 -0.291 0.000 1.011 133 S CB -0.453 62.663 63.200 -0.141 0.000 0.852 133 S HN 0.686 nan 8.310 nan 0.000 0.457 134 T N 2.144 116.513 114.554 -0.310 0.000 2.708 134 T HA -0.071 4.285 4.350 0.011 0.000 0.266 134 T C 1.960 176.498 174.700 -0.270 0.000 1.037 134 T CA 1.344 63.277 62.100 -0.279 0.000 1.146 134 T CB -0.462 68.293 68.868 -0.187 0.000 0.865 134 T HN 0.194 nan 8.240 nan 0.000 0.435 135 V N 1.644 121.421 119.914 -0.228 0.000 2.295 135 V HA -0.117 4.009 4.120 0.011 0.000 0.246 135 V C 2.452 178.419 176.094 -0.212 0.000 1.049 135 V CA 1.488 63.678 62.300 -0.182 0.000 1.024 135 V CB -0.700 31.035 31.823 -0.147 0.000 0.648 135 V HN 0.459 nan 8.190 nan 0.000 0.447 136 L N 0.650 121.695 121.223 -0.297 0.000 2.362 136 L HA -0.103 4.244 4.340 0.011 0.000 0.219 136 L C 2.228 178.876 176.870 -0.369 0.000 1.134 136 L CA 1.786 56.436 54.840 -0.317 0.000 0.807 136 L CB -0.777 41.059 42.059 -0.373 0.000 0.927 136 L HN 0.598 nan 8.230 nan 0.000 0.447 137 T N -5.486 108.734 114.554 -0.558 0.000 3.054 137 T HA 0.032 4.388 4.350 0.011 0.000 0.255 137 T C 1.752 176.289 174.700 -0.271 0.000 1.035 137 T CA 0.379 62.078 62.100 -0.669 0.000 0.941 137 T CB 0.143 68.376 68.868 -1.058 0.000 1.026 137 T HN 0.297 nan 8.240 nan 0.000 0.533 138 S N 2.018 117.618 115.700 -0.167 0.000 2.442 138 S HA -0.027 4.450 4.470 0.011 0.000 0.236 138 S C 1.514 176.109 174.600 -0.009 0.000 1.007 138 S CA 0.443 58.589 58.200 -0.090 0.000 0.965 138 S CB -0.454 62.695 63.200 -0.086 0.000 0.773 138 S HN 0.613 nan 8.310 nan 0.000 0.504 139 K N -0.749 119.677 120.400 0.044 0.000 2.414 139 K HA 0.288 4.615 4.320 0.011 0.000 0.204 139 K C 0.386 177.033 176.600 0.078 0.000 1.026 139 K CA -0.254 56.056 56.287 0.038 0.000 1.108 139 K CB 0.028 32.503 32.500 -0.041 0.000 0.855 139 K HN 0.208 nan 8.250 nan 0.000 0.517 140 Y N 2.172 122.417 120.300 -0.091 0.000 2.315 140 Y HA -0.189 4.365 4.550 0.006 0.000 0.288 140 Y C 1.030 176.927 175.900 -0.004 0.000 1.154 140 Y CA 1.006 59.073 58.100 -0.055 0.000 1.229 140 Y CB 0.071 38.495 38.460 -0.060 0.000 0.980 140 Y HN 0.133 nan 8.280 nan 0.000 0.540 141 R N 0.000 120.584 120.500 0.140 0.000 2.786 141 R HA 0.000 4.347 4.340 0.011 0.000 0.208 141 R CA 0.000 56.153 56.100 0.088 0.000 0.921 141 R CB 0.000 30.349 30.300 0.082 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535