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 6hbw_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 0.000 176.105 176.094 0.018 0.000 1.182 1 V CA 0.000 62.304 62.300 0.007 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 L N 4.209 125.451 121.223 0.032 0.000 2.342 2 L HA 0.411 4.752 4.340 0.002 0.000 0.285 2 L C 1.147 178.033 176.870 0.026 0.000 1.095 2 L CA 0.179 55.045 54.840 0.044 0.000 0.843 2 L CB 1.141 43.246 42.059 0.076 0.000 1.201 2 L HN 0.923 nan 8.230 nan 0.000 0.445 3 S N 3.489 119.199 115.700 0.017 0.000 2.606 3 S HA 0.224 4.695 4.470 0.002 0.000 0.257 3 S C -1.747 172.857 174.600 0.006 0.000 1.327 3 S CA -1.016 57.189 58.200 0.009 0.000 0.984 3 S CB 0.712 63.914 63.200 0.004 0.000 0.941 3 S HN 0.365 nan 8.310 nan 0.000 0.576 4 P HA -0.017 nan 4.420 nan 0.000 0.216 4 P C 1.597 178.894 177.300 -0.005 0.000 1.150 4 P CA 1.898 64.997 63.100 -0.002 0.000 0.837 4 P CB -0.291 31.407 31.700 -0.003 0.000 0.786 5 A N -0.167 122.651 122.820 -0.004 0.000 1.933 5 A HA -0.224 4.097 4.320 0.002 0.000 0.218 5 A C 2.026 179.607 177.584 -0.005 0.000 1.175 5 A CA 1.955 53.989 52.037 -0.005 0.000 0.628 5 A CB -1.372 17.625 19.000 -0.005 0.000 0.814 5 A HN 0.100 nan 8.150 nan 0.000 0.444 6 D N -0.020 120.380 120.400 0.000 0.000 2.097 6 D HA -0.141 4.500 4.640 0.002 0.000 0.195 6 D C 1.903 178.192 176.300 -0.018 0.000 0.989 6 D CA 1.549 55.552 54.000 0.005 0.000 0.827 6 D CB -0.284 40.532 40.800 0.027 0.000 0.966 6 D HN 0.513 nan 8.370 nan 0.000 0.456 7 K N 0.099 120.486 120.400 -0.021 0.000 2.097 7 K HA -0.065 4.256 4.320 0.002 0.000 0.206 7 K C 2.190 178.757 176.600 -0.055 0.000 1.049 7 K CA 1.083 57.340 56.287 -0.050 0.000 0.933 7 K CB -0.116 32.367 32.500 -0.029 0.000 0.717 7 K HN 0.037 nan 8.250 nan 0.000 0.442 8 T N 1.268 115.804 114.554 -0.030 0.000 2.737 8 T HA -0.071 4.280 4.350 0.002 0.000 0.265 8 T C 1.543 176.233 174.700 -0.017 0.000 1.038 8 T CA 1.232 63.320 62.100 -0.021 0.000 1.144 8 T CB -0.228 68.633 68.868 -0.011 0.000 0.866 8 T HN 0.181 nan 8.240 nan 0.000 0.434 9 N N 1.089 119.780 118.700 -0.014 0.000 2.069 9 N HA -0.075 4.666 4.740 0.002 0.000 0.191 9 N C 1.982 177.492 175.510 0.000 0.000 1.031 9 N CA 0.811 53.862 53.050 0.001 0.000 0.852 9 N CB -0.944 37.545 38.487 0.004 0.000 1.018 9 N HN 0.177 nan 8.380 nan 0.000 0.423 10 V N 1.569 121.450 119.914 -0.055 0.000 2.261 10 V HA -0.213 3.908 4.120 0.002 0.000 0.246 10 V C 2.190 178.238 176.094 -0.078 0.000 1.047 10 V CA 1.567 63.783 62.300 -0.139 0.000 1.015 10 V CB -0.388 31.176 31.823 -0.431 0.000 0.642 10 V HN 0.329 nan 8.190 nan 0.000 0.446 11 K N -0.130 120.225 120.400 -0.076 0.000 2.147 11 K HA -0.109 4.212 4.320 0.002 0.000 0.205 11 K C 2.256 178.884 176.600 0.047 0.000 1.049 11 K CA 1.349 57.630 56.287 -0.010 0.000 0.936 11 K CB -0.326 32.155 32.500 -0.031 0.000 0.722 11 K HN 0.499 nan 8.250 nan 0.000 0.446 12 A N 1.475 124.315 122.820 0.035 0.000 1.854 12 A HA -0.058 4.263 4.320 0.002 0.000 0.214 12 A C 2.375 180.000 177.584 0.069 0.000 1.192 12 A CA 1.691 53.753 52.037 0.042 0.000 0.611 12 A CB -0.662 18.357 19.000 0.032 0.000 0.832 12 A HN 0.303 nan 8.150 nan 0.000 0.442 13 A N -1.720 121.160 122.820 0.101 0.000 1.930 13 A HA -0.170 4.151 4.320 0.002 0.000 0.217 13 A C 2.140 179.818 177.584 0.157 0.000 1.175 13 A CA 1.289 53.410 52.037 0.140 0.000 0.627 13 A CB -0.842 18.274 19.000 0.194 0.000 0.815 13 A HN 0.824 nan 8.150 nan 0.000 0.443 14 W N 0.686 121.985 121.300 -0.002 0.000 2.388 14 W HA -0.102 4.559 4.660 0.001 0.000 0.294 14 W C 2.090 178.606 176.519 -0.006 0.000 1.212 14 W CA 1.255 58.599 57.345 -0.002 0.000 1.271 14 W CB -0.298 29.130 29.460 -0.054 0.000 1.126 14 W HN 0.410 nan 8.180 nan 0.000 0.535 15 G N 0.878 109.724 108.800 0.077 0.000 2.442 15 G HA2 -0.357 3.604 3.960 0.002 0.000 0.219 15 G HA3 -0.357 3.604 3.960 0.002 0.000 0.219 15 G C 1.413 176.271 174.900 -0.070 0.000 1.141 15 G CA 1.416 46.515 45.100 -0.002 0.000 0.763 15 G HN 0.148 nan 8.290 nan 0.000 0.554 16 K N 0.328 120.700 120.400 -0.047 0.000 2.155 16 K HA 0.079 4.400 4.320 0.002 0.000 0.203 16 K C 2.448 178.992 176.600 -0.093 0.000 1.052 16 K CA 0.822 57.087 56.287 -0.037 0.000 0.948 16 K CB -0.514 31.997 32.500 0.018 0.000 0.728 16 K HN 0.161 nan 8.250 nan 0.000 0.448 17 V N 0.344 120.116 119.914 -0.236 0.000 2.343 17 V HA -0.115 4.006 4.120 0.002 0.000 0.247 17 V C 1.859 177.670 176.094 -0.471 0.000 1.051 17 V CA 1.523 63.569 62.300 -0.424 0.000 1.036 17 V CB -1.364 29.933 31.823 -0.876 0.000 0.654 17 V HN 0.668 nan 8.190 nan 0.000 0.451 18 G N 0.638 109.167 108.800 -0.451 0.000 2.700 18 G HA2 -0.442 3.519 3.960 0.002 0.000 0.350 18 G HA3 -0.442 3.519 3.960 0.002 0.000 0.350 18 G C 1.316 175.988 174.900 -0.379 0.000 1.250 18 G CA 1.382 46.281 45.100 -0.337 0.000 0.978 18 G HN 1.082 nan 8.290 nan 0.000 0.551 19 A N -1.050 121.533 122.820 -0.395 0.000 2.178 19 A HA 0.125 4.446 4.320 0.002 0.000 0.218 19 A C 1.869 179.110 177.584 -0.571 0.000 1.157 19 A CA 2.203 53.975 52.037 -0.441 0.000 0.689 19 A CB -0.527 18.211 19.000 -0.437 0.000 0.787 19 A HN 0.809 nan 8.150 nan 0.000 0.465 20 H N -1.271 117.494 119.070 -0.508 0.000 2.539 20 H HA 0.389 4.945 4.556 0.002 0.000 0.269 20 H C 2.193 176.969 175.328 -0.920 0.000 0.980 20 H CA 0.375 55.967 56.048 -0.761 0.000 1.152 20 H CB 0.132 29.187 29.762 -1.178 0.000 1.407 20 H HN 0.499 nan 8.280 nan 0.000 0.564 21 A N 0.894 123.344 122.820 -0.615 0.000 1.903 21 A HA -0.247 4.074 4.320 0.002 0.000 0.219 21 A C 2.658 180.153 177.584 -0.147 0.000 1.191 21 A CA 1.967 53.752 52.037 -0.420 0.000 0.638 21 A CB -1.344 17.521 19.000 -0.225 0.000 0.823 21 A HN 0.538 nan 8.150 nan 0.000 0.451 22 G N -0.724 108.007 108.800 -0.114 0.000 2.446 22 G HA2 -0.232 3.729 3.960 0.002 0.000 0.217 22 G HA3 -0.232 3.729 3.960 0.002 0.000 0.217 22 G C 1.417 176.319 174.900 0.003 0.000 1.168 22 G CA 1.055 46.140 45.100 -0.026 0.000 0.771 22 G HN 0.692 nan 8.290 nan 0.000 0.551 23 E N -0.474 119.712 120.200 -0.023 0.000 2.110 23 E HA -0.117 4.234 4.350 0.002 0.000 0.193 23 E C 2.265 178.983 176.600 0.197 0.000 0.988 23 E CA 0.868 57.310 56.400 0.070 0.000 0.804 23 E CB -0.179 29.574 29.700 0.088 0.000 0.745 23 E HN 0.509 nan 8.360 nan 0.000 0.458 24 Y N 0.421 120.659 120.300 -0.102 0.000 2.263 24 Y HA -0.009 4.542 4.550 0.001 0.000 0.292 24 Y C 2.562 178.456 175.900 -0.010 0.000 1.130 24 Y CA 0.907 58.941 58.100 -0.109 0.000 1.179 24 Y CB -1.186 37.166 38.460 -0.179 0.000 0.998 24 Y HN 0.061 nan 8.280 nan 0.000 0.532 25 G N -0.264 108.650 108.800 0.189 0.000 2.418 25 G HA2 -0.215 3.746 3.960 0.002 0.000 0.217 25 G HA3 -0.215 3.746 3.960 0.002 0.000 0.217 25 G C 1.959 176.908 174.900 0.082 0.000 1.158 25 G CA 1.224 46.406 45.100 0.137 0.000 0.771 25 G HN 0.446 nan 8.290 nan 0.000 0.545 26 A N 0.507 123.375 122.820 0.080 0.000 1.930 26 A HA 0.001 4.322 4.320 0.002 0.000 0.217 26 A C 2.153 179.762 177.584 0.042 0.000 1.175 26 A CA 1.973 54.047 52.037 0.063 0.000 0.627 26 A CB -0.383 18.647 19.000 0.049 0.000 0.815 26 A HN 0.501 nan 8.150 nan 0.000 0.443 27 E N -0.071 120.162 120.200 0.055 0.000 2.072 27 E HA -0.075 4.276 4.350 0.002 0.000 0.190 27 E C 2.111 178.716 176.600 0.007 0.000 0.982 27 E CA 0.888 57.314 56.400 0.042 0.000 0.803 27 E CB -0.240 29.497 29.700 0.060 0.000 0.755 27 E HN 0.512 nan 8.360 nan 0.000 0.453 28 A N 1.264 124.087 122.820 0.004 0.000 1.933 28 A HA -0.141 4.180 4.320 0.002 0.000 0.218 28 A C 2.203 179.720 177.584 -0.111 0.000 1.175 28 A CA 0.994 53.014 52.037 -0.028 0.000 0.628 28 A CB -0.607 18.400 19.000 0.012 0.000 0.814 28 A HN 0.307 nan 8.150 nan 0.000 0.444 29 L N -0.862 120.270 121.223 -0.153 0.000 1.994 29 L HA -0.229 4.112 4.340 0.002 0.000 0.208 29 L C 2.730 179.259 176.870 -0.570 0.000 1.071 29 L CA 2.022 56.603 54.840 -0.433 0.000 0.745 29 L CB -0.558 41.352 42.059 -0.248 0.000 0.892 29 L HN 0.631 nan 8.230 nan 0.000 0.431 30 E N 0.397 120.510 120.200 -0.144 0.000 2.077 30 E HA -0.246 4.105 4.350 0.002 0.000 0.193 30 E C 2.333 178.949 176.600 0.028 0.000 0.989 30 E CA 1.140 57.575 56.400 0.059 0.000 0.800 30 E CB 0.082 29.854 29.700 0.120 0.000 0.746 30 E HN 0.356 nan 8.360 nan 0.000 0.452 31 R N -0.011 120.480 120.500 -0.016 0.000 2.081 31 R HA -0.135 4.206 4.340 0.002 0.000 0.235 31 R C 2.565 178.892 176.300 0.044 0.000 1.131 31 R CA 1.783 57.889 56.100 0.010 0.000 0.960 31 R CB -0.350 29.948 30.300 -0.004 0.000 0.856 31 R HN 0.351 nan 8.270 nan 0.000 0.436 32 M N -0.001 119.590 119.600 -0.014 0.000 2.086 32 M HA -0.158 4.323 4.480 0.002 0.000 0.261 32 M C 1.403 177.794 176.300 0.151 0.000 1.067 32 M CA 1.753 57.109 55.300 0.094 0.000 1.116 32 M CB -0.033 32.476 32.600 -0.153 0.000 1.348 32 M HN 0.014 nan 8.290 nan 0.000 0.407 33 F N 0.492 120.507 119.950 0.108 0.000 2.202 33 F HA -0.204 4.324 4.527 0.001 0.000 0.301 33 F C 1.932 177.764 175.800 0.053 0.000 1.082 33 F CA 1.048 59.088 58.000 0.066 0.000 1.313 33 F CB -1.077 37.924 39.000 0.002 0.000 1.024 33 F HN 0.174 nan 8.300 nan 0.000 0.495 34 L N -1.220 120.125 121.223 0.204 0.000 2.102 34 L HA -0.032 4.309 4.340 0.002 0.000 0.202 34 L C 2.453 179.303 176.870 -0.032 0.000 1.076 34 L CA 1.400 56.289 54.840 0.082 0.000 0.761 34 L CB -1.545 40.546 42.059 0.054 0.000 0.921 34 L HN -0.079 nan 8.230 nan 0.000 0.444 35 S N -1.210 114.408 115.700 -0.137 0.000 2.428 35 S HA 0.044 4.515 4.470 0.002 0.000 0.230 35 S C 0.186 174.310 174.600 -0.794 0.000 1.014 35 S CA 0.696 58.584 58.200 -0.521 0.000 0.957 35 S CB -0.132 62.610 63.200 -0.764 0.000 0.784 35 S HN 0.228 nan 8.310 nan 0.000 0.499 36 F N 0.250 120.252 119.950 0.087 0.000 2.686 36 F HA 0.389 4.917 4.527 0.001 0.000 0.365 36 F C -2.323 173.552 175.800 0.126 0.000 1.196 36 F CA -2.226 55.828 58.000 0.090 0.000 1.198 36 F CB 1.091 40.141 39.000 0.084 0.000 1.454 36 F HN -0.087 nan 8.300 nan 0.000 0.539 37 P HA -0.200 nan 4.420 nan 0.000 0.217 37 P C 1.805 179.209 177.300 0.173 0.000 1.148 37 P CA 1.959 65.160 63.100 0.168 0.000 0.828 37 P CB -0.054 31.700 31.700 0.090 0.000 0.783 38 T N -3.243 111.417 114.554 0.176 0.000 2.803 38 T HA -0.223 4.128 4.350 0.002 0.000 0.269 38 T C 1.778 176.573 174.700 0.160 0.000 1.052 38 T CA 2.129 64.308 62.100 0.130 0.000 1.136 38 T CB -2.000 66.942 68.868 0.125 0.000 0.864 38 T HN 0.261 nan 8.240 nan 0.000 0.467 39 T N 0.532 115.258 114.554 0.287 0.000 2.897 39 T HA -0.057 4.294 4.350 0.002 0.000 0.271 39 T C 1.774 176.781 174.700 0.510 0.000 1.084 39 T CA 0.968 63.325 62.100 0.429 0.000 1.123 39 T CB -0.572 68.550 68.868 0.423 0.000 0.865 39 T HN 0.500 nan 8.240 nan 0.000 0.496 40 K N 1.279 121.880 120.400 0.336 0.000 2.362 40 K HA -0.050 4.271 4.320 0.002 0.000 0.200 40 K C 2.582 179.235 176.600 0.089 0.000 1.046 40 K CA 1.472 57.857 56.287 0.163 0.000 0.952 40 K CB -0.504 31.972 32.500 -0.040 0.000 0.753 40 K HN 0.709 nan 8.250 nan 0.000 0.466 41 T N -1.524 113.005 114.554 -0.042 0.000 2.946 41 T HA -0.174 4.177 4.350 0.002 0.000 0.271 41 T C 1.385 175.887 174.700 -0.330 0.000 1.104 41 T CA 0.980 62.941 62.100 -0.232 0.000 1.114 41 T CB -0.304 68.339 68.868 -0.374 0.000 0.867 41 T HN 0.180 nan 8.240 nan 0.000 0.513 42 Y N -0.016 120.285 120.300 0.001 0.000 2.482 42 Y HA 0.432 4.983 4.550 0.001 0.000 0.270 42 Y C 0.443 176.011 175.900 -0.552 0.000 1.152 42 Y CA -1.206 56.734 58.100 -0.266 0.000 1.292 42 Y CB 0.070 38.304 38.460 -0.377 0.000 1.070 42 Y HN 0.266 nan 8.280 nan 0.000 0.528 43 F N 0.289 120.168 119.950 -0.119 0.000 2.688 43 F HA 0.351 4.879 4.527 0.000 0.000 0.376 43 F C -1.782 173.829 175.800 -0.314 0.000 1.428 43 F CA -2.120 55.612 58.000 -0.446 0.000 1.156 43 F CB 0.561 39.138 39.000 -0.704 0.000 1.141 43 F HN -0.134 nan 8.300 nan 0.000 0.521 44 P HA -0.172 nan 4.420 nan 0.000 0.226 44 P C 1.009 178.379 177.300 0.116 0.000 1.153 44 P CA 1.516 64.655 63.100 0.065 0.000 0.777 44 P CB -0.119 31.625 31.700 0.072 0.000 0.794 45 H N -3.090 116.047 119.070 0.113 0.000 2.526 45 H HA 0.233 4.789 4.556 0.000 0.000 0.274 45 H C -0.180 175.354 175.328 0.344 0.000 0.999 45 H CA -0.562 55.591 56.048 0.175 0.000 1.157 45 H CB -0.637 29.218 29.762 0.154 0.000 1.407 45 H HN 0.002 nan 8.280 nan 0.000 0.568 46 F N 2.208 121.954 119.950 -0.340 0.000 2.422 46 F HA 0.236 4.766 4.527 0.006 0.000 0.333 46 F C 0.425 176.132 175.800 -0.155 0.000 1.095 46 F CA -1.706 56.147 58.000 -0.244 0.000 1.038 46 F CB 1.521 40.360 39.000 -0.268 0.000 1.156 46 F HN -0.003 nan 8.300 nan 0.000 0.483 47 D N 3.671 124.049 120.400 -0.037 0.000 2.317 47 D HA 0.172 4.813 4.640 0.002 0.000 0.252 47 D C 0.247 176.515 176.300 -0.053 0.000 1.174 47 D CA 0.138 54.110 54.000 -0.048 0.000 0.866 47 D CB 0.797 41.554 40.800 -0.071 0.000 1.127 47 D HN 0.544 nan 8.370 nan 0.000 0.467 48 L N 2.811 123.992 121.223 -0.069 0.000 2.700 48 L HA 0.080 4.421 4.340 0.002 0.000 0.234 48 L C 1.069 177.924 176.870 -0.024 0.000 1.156 48 L CA -0.312 54.461 54.840 -0.111 0.000 0.946 48 L CB -0.091 41.775 42.059 -0.321 0.000 1.216 48 L HN 0.303 nan 8.230 nan 0.000 0.493 49 S N -1.742 113.957 115.700 -0.001 0.000 2.576 49 S HA -0.013 4.458 4.470 0.002 0.000 0.272 49 S C 0.073 174.723 174.600 0.082 0.000 1.352 49 S CA -0.434 57.793 58.200 0.045 0.000 1.021 49 S CB 0.388 63.609 63.200 0.034 0.000 0.887 49 S HN 0.352 nan 8.310 nan 0.000 0.542 50 H N 0.600 119.687 119.070 0.027 0.000 2.964 50 H HA 0.390 4.947 4.556 0.002 0.000 0.328 50 H C 1.549 176.894 175.328 0.028 0.000 1.030 50 H CA 1.420 57.490 56.048 0.037 0.000 1.445 50 H CB -0.320 29.460 29.762 0.029 0.000 1.449 50 H HN 1.205 nan 8.280 nan 0.000 0.581 51 G N 3.245 111.798 108.800 -0.411 0.000 2.143 51 G HA2 -0.326 3.635 3.960 0.002 0.000 0.249 51 G HA3 -0.326 3.635 3.960 0.002 0.000 0.249 51 G C 0.434 175.276 174.900 -0.097 0.000 0.981 51 G CA 0.353 45.305 45.100 -0.247 0.000 0.665 51 G HN 0.858 nan 8.290 nan 0.000 0.528 52 S N -0.068 115.589 115.700 -0.072 0.000 2.558 52 S HA 0.514 4.985 4.470 0.002 0.000 0.288 52 S C 1.930 176.484 174.600 -0.076 0.000 1.318 52 S CA 0.739 58.902 58.200 -0.063 0.000 1.056 52 S CB 0.815 63.979 63.200 -0.061 0.000 0.853 52 S HN 1.616 nan 8.310 nan 0.000 0.505 53 A N 4.270 127.037 122.820 -0.088 0.000 1.898 53 A HA -0.109 4.212 4.320 0.002 0.000 0.216 53 A C 2.108 179.612 177.584 -0.133 0.000 1.181 53 A CA 1.606 53.591 52.037 -0.086 0.000 0.620 53 A CB -0.691 18.262 19.000 -0.077 0.000 0.819 53 A HN 0.941 nan 8.150 nan 0.000 0.442 54 Q N -0.568 119.076 119.800 -0.261 0.000 2.079 54 Q HA -0.094 4.247 4.340 0.002 0.000 0.200 54 Q C 2.128 177.957 176.000 -0.285 0.000 0.974 54 Q CA 1.586 57.077 55.803 -0.521 0.000 0.840 54 Q CB -0.315 27.719 28.738 -1.173 0.000 0.898 54 Q HN 0.478 nan 8.270 nan 0.000 0.430 55 V N 1.343 121.198 119.914 -0.100 0.000 2.343 55 V HA -0.286 3.835 4.120 0.002 0.000 0.247 55 V C 2.261 178.435 176.094 0.135 0.000 1.051 55 V CA 1.955 64.346 62.300 0.151 0.000 1.036 55 V CB -0.508 31.402 31.823 0.145 0.000 0.654 55 V HN 0.325 nan 8.190 nan 0.000 0.451 56 K N 0.211 120.636 120.400 0.041 0.000 2.026 56 K HA -0.141 4.180 4.320 0.002 0.000 0.208 56 K C 2.180 178.818 176.600 0.063 0.000 1.048 56 K CA 1.689 57.997 56.287 0.034 0.000 0.929 56 K CB -0.642 31.856 32.500 -0.004 0.000 0.713 56 K HN 0.466 nan 8.250 nan 0.000 0.439 57 G N -0.137 108.696 108.800 0.056 0.000 2.459 57 G HA2 -0.326 3.635 3.960 0.002 0.000 0.217 57 G HA3 -0.326 3.635 3.960 0.002 0.000 0.217 57 G C 1.387 176.399 174.900 0.186 0.000 1.183 57 G CA 1.440 46.593 45.100 0.089 0.000 0.776 57 G HN 0.512 nan 8.290 nan 0.000 0.552 58 H N 0.731 119.911 119.070 0.184 0.000 2.423 58 H HA 0.045 4.602 4.556 0.001 0.000 0.297 58 H C 2.617 178.075 175.328 0.217 0.000 1.075 58 H CA 1.716 57.941 56.048 0.296 0.000 1.342 58 H CB -0.471 29.629 29.762 0.563 0.000 1.395 58 H HN 0.254 nan 8.280 nan 0.000 0.530 59 G N 0.257 109.143 108.800 0.142 0.000 2.432 59 G HA2 -0.276 3.685 3.960 0.002 0.000 0.219 59 G HA3 -0.276 3.685 3.960 0.002 0.000 0.219 59 G C 1.686 176.607 174.900 0.035 0.000 1.135 59 G CA 0.678 45.810 45.100 0.054 0.000 0.767 59 G HN 0.433 nan 8.290 nan 0.000 0.550 60 K N 0.475 120.905 120.400 0.051 0.000 2.103 60 K HA -0.011 4.310 4.320 0.002 0.000 0.204 60 K C 2.426 179.055 176.600 0.048 0.000 1.052 60 K CA 1.020 57.336 56.287 0.048 0.000 0.945 60 K CB -0.120 32.407 32.500 0.045 0.000 0.722 60 K HN 0.196 nan 8.250 nan 0.000 0.443 61 K N 0.210 120.631 120.400 0.035 0.000 2.026 61 K HA -0.093 4.228 4.320 0.002 0.000 0.208 61 K C 2.004 178.605 176.600 0.002 0.000 1.048 61 K CA 1.407 57.715 56.287 0.035 0.000 0.929 61 K CB -0.067 32.476 32.500 0.072 0.000 0.713 61 K HN -0.051 nan 8.250 nan 0.000 0.439 62 V N 1.434 121.293 119.914 -0.092 0.000 2.287 62 V HA -0.284 3.837 4.120 0.002 0.000 0.248 62 V C 2.342 178.468 176.094 0.053 0.000 1.053 62 V CA 2.130 64.394 62.300 -0.059 0.000 1.027 62 V CB -0.763 30.986 31.823 -0.123 0.000 0.646 62 V HN 0.388 nan 8.190 nan 0.000 0.447 63 A N -0.177 122.711 122.820 0.113 0.000 1.902 63 A HA -0.239 4.082 4.320 0.002 0.000 0.217 63 A C 1.988 179.726 177.584 0.256 0.000 1.181 63 A CA 1.964 54.158 52.037 0.261 0.000 0.623 63 A CB -0.610 18.529 19.000 0.233 0.000 0.818 63 A HN 0.537 nan 8.150 nan 0.000 0.443 64 D N 0.113 120.605 120.400 0.154 0.000 2.144 64 D HA -0.039 4.602 4.640 0.002 0.000 0.199 64 D C 2.200 178.565 176.300 0.108 0.000 0.984 64 D CA 1.448 55.529 54.000 0.136 0.000 0.834 64 D CB -0.395 40.461 40.800 0.093 0.000 0.955 64 D HN 0.428 nan 8.370 nan 0.000 0.465 65 A N 0.643 123.506 122.820 0.073 0.000 1.898 65 A HA -0.099 4.222 4.320 0.002 0.000 0.216 65 A C 2.377 179.963 177.584 0.004 0.000 1.181 65 A CA 0.786 52.847 52.037 0.039 0.000 0.620 65 A CB -0.708 18.309 19.000 0.028 0.000 0.819 65 A HN 0.197 nan 8.150 nan 0.000 0.442 66 L N -0.775 120.430 121.223 -0.030 0.000 2.046 66 L HA -0.168 4.173 4.340 0.002 0.000 0.208 66 L C 2.787 179.488 176.870 -0.281 0.000 1.077 66 L CA 1.773 56.490 54.840 -0.205 0.000 0.747 66 L CB -1.030 40.786 42.059 -0.405 0.000 0.896 66 L HN 0.339 nan 8.230 nan 0.000 0.432 67 T N -0.530 114.012 114.554 -0.020 0.000 2.684 67 T HA -0.207 4.144 4.350 0.002 0.000 0.267 67 T C 1.706 176.455 174.700 0.083 0.000 1.036 67 T CA 1.866 64.058 62.100 0.152 0.000 1.148 67 T CB -0.336 68.746 68.868 0.357 0.000 0.863 67 T HN 0.297 nan 8.240 nan 0.000 0.436 68 N N 1.383 120.147 118.700 0.106 0.000 2.120 68 N HA -0.047 4.694 4.740 0.002 0.000 0.188 68 N C 1.903 177.541 175.510 0.213 0.000 1.024 68 N CA 1.579 54.732 53.050 0.173 0.000 0.852 68 N CB -0.488 38.065 38.487 0.110 0.000 1.003 68 N HN 0.355 nan 8.380 nan 0.000 0.424 69 A N 0.003 122.887 122.820 0.105 0.000 1.877 69 A HA -0.075 4.246 4.320 0.002 0.000 0.216 69 A C 2.436 180.125 177.584 0.175 0.000 1.186 69 A CA 1.749 53.870 52.037 0.139 0.000 0.620 69 A CB -0.946 18.113 19.000 0.097 0.000 0.822 69 A HN 0.180 nan 8.150 nan 0.000 0.443 70 V N -0.190 119.748 119.914 0.040 0.000 2.343 70 V HA -0.223 3.898 4.120 0.002 0.000 0.247 70 V C 2.930 178.982 176.094 -0.069 0.000 1.051 70 V CA 1.854 64.067 62.300 -0.145 0.000 1.036 70 V CB -1.148 30.472 31.823 -0.339 0.000 0.654 70 V HN 0.601 nan 8.190 nan 0.000 0.451 71 A N -1.122 121.679 122.820 -0.032 0.000 2.168 71 A HA -0.121 4.200 4.320 0.002 0.000 0.215 71 A C 1.294 178.647 177.584 -0.386 0.000 1.152 71 A CA 1.192 53.128 52.037 -0.168 0.000 0.716 71 A CB -0.539 18.365 19.000 -0.159 0.000 0.794 71 A HN 0.767 nan 8.150 nan 0.000 0.465 72 H N -1.653 117.424 119.070 0.011 0.000 2.651 72 H HA 0.239 4.796 4.556 0.001 0.000 0.241 72 H C 1.215 176.560 175.328 0.028 0.000 1.225 72 H CA 0.221 56.279 56.048 0.016 0.000 0.942 72 H CB 0.342 30.113 29.762 0.016 0.000 1.996 72 H HN 0.179 nan 8.280 nan 0.000 0.600 73 V N -2.288 117.682 119.914 0.092 0.000 2.688 73 V HA -0.202 3.919 4.120 0.002 0.000 0.256 73 V C 1.417 177.560 176.094 0.081 0.000 1.084 73 V CA 1.740 64.103 62.300 0.104 0.000 1.103 73 V CB 0.059 31.911 31.823 0.049 0.000 0.688 73 V HN 0.378 nan 8.190 nan 0.000 0.480 74 D N 0.100 120.537 120.400 0.062 0.000 2.347 74 D HA 0.037 4.678 4.640 0.002 0.000 0.215 74 D C 0.565 176.896 176.300 0.052 0.000 0.976 74 D CA 1.207 55.235 54.000 0.047 0.000 0.884 74 D CB 0.237 41.055 40.800 0.031 0.000 0.915 74 D HN 0.609 nan 8.370 nan 0.000 0.526 75 D N -0.286 120.157 120.400 0.073 0.000 3.118 75 D HA 0.112 4.753 4.640 0.002 0.000 0.259 75 D C 1.160 177.487 176.300 0.044 0.000 1.292 75 D CA -0.111 53.920 54.000 0.051 0.000 0.784 75 D CB 0.044 40.874 40.800 0.051 0.000 1.413 75 D HN -0.159 nan 8.370 nan 0.000 0.583 76 M N 0.054 119.676 119.600 0.036 0.000 2.099 76 M HA 0.000 4.481 4.480 0.002 0.000 0.262 76 M C -0.818 175.465 176.300 -0.028 0.000 1.067 76 M CA 1.444 56.751 55.300 0.013 0.000 1.124 76 M CB -1.086 31.518 32.600 0.007 0.000 1.353 76 M HN 0.106 nan 8.290 nan 0.000 0.410 77 P HA -0.162 nan 4.420 nan 0.000 0.216 77 P C 0.890 178.167 177.300 -0.038 0.000 1.150 77 P CA 1.436 64.510 63.100 -0.042 0.000 0.843 77 P CB -0.163 31.517 31.700 -0.034 0.000 0.787 78 N N -0.623 118.057 118.700 -0.033 0.000 2.171 78 N HA -0.084 4.657 4.740 0.002 0.000 0.184 78 N C 1.607 177.071 175.510 -0.076 0.000 1.021 78 N CA 1.291 54.316 53.050 -0.042 0.000 0.854 78 N CB -0.781 37.688 38.487 -0.031 0.000 0.994 78 N HN -0.085 nan 8.380 nan 0.000 0.426 79 A N -0.058 122.698 122.820 -0.105 0.000 2.015 79 A HA 0.066 4.387 4.320 0.002 0.000 0.219 79 A C 1.508 179.027 177.584 -0.107 0.000 1.163 79 A CA 0.818 52.745 52.037 -0.183 0.000 0.646 79 A CB -0.348 18.512 19.000 -0.234 0.000 0.806 79 A HN 0.368 nan 8.150 nan 0.000 0.448 80 L N -0.837 120.345 121.223 -0.069 0.000 3.017 80 L HA 0.170 4.511 4.340 0.002 0.000 0.255 80 L C 1.918 178.767 176.870 -0.036 0.000 1.247 80 L CA 0.021 54.831 54.840 -0.051 0.000 1.038 80 L CB 0.247 42.265 42.059 -0.068 0.000 1.380 80 L HN 0.337 nan 8.230 nan 0.000 0.548 81 S N 1.075 116.756 115.700 -0.033 0.000 2.353 81 S HA -0.207 4.264 4.470 0.002 0.000 0.222 81 S C 2.152 176.755 174.600 0.004 0.000 1.035 81 S CA 1.883 60.074 58.200 -0.016 0.000 1.025 81 S CB 0.144 63.334 63.200 -0.016 0.000 0.902 81 S HN 0.560 nan 8.310 nan 0.000 0.440 82 A N 1.003 123.830 122.820 0.012 0.000 2.067 82 A HA 0.126 4.447 4.320 0.002 0.000 0.219 82 A C 2.105 179.720 177.584 0.052 0.000 1.158 82 A CA 0.784 52.840 52.037 0.031 0.000 0.661 82 A CB -0.461 18.556 19.000 0.029 0.000 0.801 82 A HN 0.523 nan 8.150 nan 0.000 0.452 83 L N 0.442 121.699 121.223 0.056 0.000 2.072 83 L HA -0.097 4.244 4.340 0.002 0.000 0.205 83 L C 2.788 179.744 176.870 0.144 0.000 1.079 83 L CA 2.317 57.229 54.840 0.120 0.000 0.752 83 L CB -0.929 41.175 42.059 0.075 0.000 0.906 83 L HN 0.602 nan 8.230 nan 0.000 0.436 84 S N -1.881 113.839 115.700 0.032 0.000 2.453 84 S HA -0.156 4.315 4.470 0.002 0.000 0.231 84 S C 1.453 176.027 174.600 -0.044 0.000 1.005 84 S CA 1.002 59.200 58.200 -0.003 0.000 0.949 84 S CB -0.244 62.924 63.200 -0.053 0.000 0.774 84 S HN 0.350 nan 8.310 nan 0.000 0.510 85 D N 1.381 121.759 120.400 -0.038 0.000 2.091 85 D HA 0.024 4.665 4.640 0.002 0.000 0.199 85 D C 1.831 178.056 176.300 -0.125 0.000 0.980 85 D CA 0.846 54.785 54.000 -0.102 0.000 0.831 85 D CB -0.286 40.548 40.800 0.056 0.000 0.987 85 D HN 0.262 nan 8.370 nan 0.000 0.460 86 L N 0.102 121.325 121.223 0.000 0.000 2.042 86 L HA -0.198 4.143 4.340 0.002 0.000 0.210 86 L C 1.709 178.514 176.870 -0.109 0.000 1.076 86 L CA 1.996 56.819 54.840 -0.027 0.000 0.749 86 L CB -0.502 41.560 42.059 0.005 0.000 0.893 86 L HN 0.159 nan 8.230 nan 0.000 0.432 87 H N -1.054 117.987 119.070 -0.049 0.000 2.403 87 H HA 0.147 4.705 4.556 0.002 0.000 0.298 87 H C 2.126 177.286 175.328 -0.279 0.000 1.059 87 H CA 1.213 57.257 56.048 -0.007 0.000 1.363 87 H CB -0.360 29.542 29.762 0.233 0.000 1.410 87 H HN 0.472 nan 8.280 nan 0.000 0.528 88 A N 0.121 122.741 122.820 -0.333 0.000 1.897 88 A HA -0.135 4.186 4.320 0.002 0.000 0.215 88 A C 1.404 178.628 177.584 -0.600 0.000 1.181 88 A CA 1.577 53.134 52.037 -0.799 0.000 0.620 88 A CB -0.438 18.185 19.000 -0.627 0.000 0.821 88 A HN 0.584 nan 8.150 nan 0.000 0.443 89 H N -2.900 116.054 119.070 -0.194 0.000 2.654 89 H HA 0.232 4.789 4.556 0.001 0.000 0.264 89 H C 1.741 176.991 175.328 -0.129 0.000 0.954 89 H CA 0.929 56.890 56.048 -0.144 0.000 1.199 89 H CB 0.554 30.264 29.762 -0.086 0.000 1.446 89 H HN 0.381 nan 8.280 nan 0.000 0.516 90 K N 0.628 120.986 120.400 -0.071 0.000 2.469 90 K HA 0.205 4.526 4.320 0.002 0.000 0.228 90 K C 1.584 178.110 176.600 -0.124 0.000 1.266 90 K CA 0.103 56.342 56.287 -0.080 0.000 0.775 90 K CB -0.284 32.173 32.500 -0.071 0.000 1.582 90 K HN 0.019 nan 8.250 nan 0.000 0.415 91 L N 1.122 122.237 121.223 -0.181 0.000 2.013 91 L HA -0.101 4.240 4.340 0.002 0.000 0.212 91 L C 0.413 177.206 176.870 -0.128 0.000 1.073 91 L CA 1.591 56.310 54.840 -0.201 0.000 0.753 91 L CB -0.454 41.393 42.059 -0.353 0.000 0.890 91 L HN 0.351 nan 8.230 nan 0.000 0.432 92 R N -1.012 119.399 120.500 -0.147 0.000 3.422 92 R HA -0.139 4.202 4.340 0.002 0.000 0.267 92 R C -0.559 175.781 176.300 0.067 0.000 1.074 92 R CA -0.133 55.889 56.100 -0.129 0.000 0.718 92 R CB -2.140 28.095 30.300 -0.110 0.000 1.157 92 R HN 0.100 nan 8.270 nan 0.000 0.440 93 V N 1.599 121.548 119.914 0.059 0.000 2.450 93 V HA -0.035 4.086 4.120 0.002 0.000 0.281 93 V C 1.228 177.445 176.094 0.206 0.000 1.019 93 V CA 0.074 62.228 62.300 -0.245 0.000 1.062 93 V CB 0.936 32.507 31.823 -0.420 0.000 0.979 93 V HN 0.214 nan 8.190 nan 0.000 0.477 94 D N 7.218 127.738 120.400 0.201 0.000 2.525 94 D HA -0.011 4.630 4.640 0.002 0.000 0.235 94 D C -1.428 175.002 176.300 0.218 0.000 1.137 94 D CA -1.012 53.148 54.000 0.266 0.000 0.868 94 D CB 1.730 42.681 40.800 0.252 0.000 1.180 94 D HN 0.270 nan 8.370 nan 0.000 0.465 95 P HA -0.208 nan 4.420 nan 0.000 0.217 95 P C 1.548 178.952 177.300 0.173 0.000 1.151 95 P CA 1.339 64.492 63.100 0.089 0.000 0.849 95 P CB -0.005 31.605 31.700 -0.149 0.000 0.787 96 V N -2.467 117.501 119.914 0.089 0.000 2.568 96 V HA -0.247 3.874 4.120 0.002 0.000 0.253 96 V C 1.824 177.926 176.094 0.013 0.000 1.072 96 V CA 2.001 64.328 62.300 0.045 0.000 1.084 96 V CB -1.511 30.333 31.823 0.035 0.000 0.676 96 V HN 0.110 nan 8.190 nan 0.000 0.469 97 N N 0.385 119.086 118.700 0.002 0.000 2.309 97 N HA -0.068 4.673 4.740 0.002 0.000 0.182 97 N C 1.613 176.978 175.510 -0.242 0.000 1.018 97 N CA 1.832 54.806 53.050 -0.126 0.000 0.876 97 N CB -0.368 38.019 38.487 -0.166 0.000 0.972 97 N HN 0.611 nan 8.380 nan 0.000 0.434 98 F N 2.274 122.165 119.950 -0.099 0.000 2.216 98 F HA -0.119 4.409 4.527 0.002 0.000 0.300 98 F C 2.438 178.173 175.800 -0.109 0.000 1.085 98 F CA 0.949 58.881 58.000 -0.115 0.000 1.326 98 F CB -0.213 38.693 39.000 -0.157 0.000 1.027 98 F HN 0.123 nan 8.300 nan 0.000 0.497 99 K N 0.702 121.119 120.400 0.029 0.000 2.217 99 K HA -0.078 4.243 4.320 0.002 0.000 0.202 99 K C 1.770 178.314 176.600 -0.094 0.000 1.051 99 K CA 1.311 57.584 56.287 -0.022 0.000 0.952 99 K CB -0.621 31.856 32.500 -0.039 0.000 0.736 99 K HN 0.325 nan 8.250 nan 0.000 0.453 100 L N 0.677 121.772 121.223 -0.214 0.000 2.072 100 L HA -0.108 4.233 4.340 0.002 0.000 0.205 100 L C 2.549 179.311 176.870 -0.180 0.000 1.079 100 L CA 0.456 55.041 54.840 -0.426 0.000 0.752 100 L CB -0.500 41.184 42.059 -0.626 0.000 0.906 100 L HN 0.149 nan 8.230 nan 0.000 0.436 101 L N -0.614 120.536 121.223 -0.122 0.000 2.109 101 L HA -0.088 4.253 4.340 0.002 0.000 0.207 101 L C 2.558 179.424 176.870 -0.006 0.000 1.086 101 L CA 1.555 56.355 54.840 -0.066 0.000 0.760 101 L CB -0.422 41.580 42.059 -0.095 0.000 0.910 101 L HN 0.049 nan 8.230 nan 0.000 0.437 102 S N -1.147 114.560 115.700 0.012 0.000 2.356 102 S HA -0.280 4.191 4.470 0.002 0.000 0.223 102 S C 1.943 176.597 174.600 0.090 0.000 1.032 102 S CA 1.505 59.734 58.200 0.049 0.000 1.005 102 S CB -0.614 62.614 63.200 0.046 0.000 0.867 102 S HN 0.751 nan 8.310 nan 0.000 0.449 103 H N 0.530 119.608 119.070 0.013 0.000 2.319 103 H HA -0.092 4.465 4.556 0.002 0.000 0.299 103 H C 2.045 177.418 175.328 0.076 0.000 1.092 103 H CA 1.867 57.950 56.048 0.058 0.000 1.302 103 H CB -0.696 29.093 29.762 0.046 0.000 1.373 103 H HN 0.381 nan 8.280 nan 0.000 0.497 104 C N -0.054 119.245 119.300 -0.002 0.000 2.448 104 C HA 0.055 4.516 4.460 0.002 0.000 0.280 104 C C 2.864 177.817 174.990 -0.062 0.000 1.398 104 C CA 0.388 59.372 59.018 -0.057 0.000 1.774 104 C CB -1.031 26.743 27.740 0.058 0.000 1.888 104 C HN 0.537 nan 8.230 nan 0.000 0.519 105 L N -0.252 120.968 121.223 -0.005 0.000 2.072 105 L HA -0.092 4.249 4.340 0.002 0.000 0.205 105 L C 2.627 179.515 176.870 0.030 0.000 1.079 105 L CA 0.887 55.759 54.840 0.054 0.000 0.752 105 L CB -0.570 41.556 42.059 0.112 0.000 0.906 105 L HN 0.250 nan 8.230 nan 0.000 0.436 106 L N -0.424 120.805 121.223 0.010 0.000 2.012 106 L HA -0.201 4.140 4.340 0.002 0.000 0.210 106 L C 2.613 179.337 176.870 -0.243 0.000 1.073 106 L CA 1.648 56.483 54.840 -0.007 0.000 0.748 106 L CB -0.892 41.216 42.059 0.082 0.000 0.891 106 L HN 0.109 nan 8.230 nan 0.000 0.431 107 V N -0.460 119.284 119.914 -0.285 0.000 2.332 107 V HA -0.301 3.820 4.120 0.002 0.000 0.248 107 V C 2.602 178.509 176.094 -0.311 0.000 1.055 107 V CA 2.153 64.253 62.300 -0.332 0.000 1.038 107 V CB -0.819 30.816 31.823 -0.313 0.000 0.651 107 V HN 0.473 nan 8.190 nan 0.000 0.450 108 T N 0.259 114.685 114.554 -0.214 0.000 2.746 108 T HA -0.151 4.200 4.350 0.002 0.000 0.267 108 T C 1.857 176.419 174.700 -0.229 0.000 1.039 108 T CA 1.383 63.378 62.100 -0.175 0.000 1.142 108 T CB -0.299 68.514 68.868 -0.090 0.000 0.866 108 T HN 0.146 nan 8.240 nan 0.000 0.444 109 L N 1.211 122.297 121.223 -0.229 0.000 2.046 109 L HA 0.075 4.416 4.340 0.002 0.000 0.208 109 L C 2.830 179.405 176.870 -0.492 0.000 1.077 109 L CA 1.546 56.251 54.840 -0.226 0.000 0.747 109 L CB -1.503 40.530 42.059 -0.044 0.000 0.896 109 L HN 0.240 nan 8.230 nan 0.000 0.432 110 A N -0.654 121.602 122.820 -0.940 0.000 1.908 110 A HA -0.178 4.143 4.320 0.002 0.000 0.218 110 A C 2.398 179.654 177.584 -0.547 0.000 1.181 110 A CA 1.870 53.173 52.037 -1.223 0.000 0.627 110 A CB -0.847 17.403 19.000 -1.251 0.000 0.818 110 A HN 0.394 nan 8.150 nan 0.000 0.445 111 A N -2.314 120.231 122.820 -0.459 0.000 2.119 111 A HA -0.059 4.262 4.320 0.002 0.000 0.217 111 A C 1.873 179.131 177.584 -0.543 0.000 1.153 111 A CA 1.306 53.079 52.037 -0.439 0.000 0.692 111 A CB -0.549 18.175 19.000 -0.458 0.000 0.799 111 A HN 0.676 nan 8.150 nan 0.000 0.458 112 H N -2.373 116.488 119.070 -0.348 0.000 2.855 112 H HA 0.263 4.820 4.556 0.002 0.000 0.259 112 H C -0.583 174.650 175.328 -0.159 0.000 0.972 112 H CA 0.225 56.088 56.048 -0.308 0.000 1.213 112 H CB 0.619 30.033 29.762 -0.579 0.000 1.451 112 H HN 0.270 nan 8.280 nan 0.000 0.484 113 L N 2.626 123.827 121.223 -0.036 0.000 2.603 113 L HA 0.261 4.602 4.340 0.002 0.000 0.242 113 L C -1.693 175.206 176.870 0.048 0.000 1.169 113 L CA -1.524 53.338 54.840 0.036 0.000 1.029 113 L CB 1.522 43.639 42.059 0.096 0.000 1.361 113 L HN -0.081 nan 8.230 nan 0.000 0.439 114 P HA -0.168 nan 4.420 nan 0.000 0.215 114 P C 1.460 178.799 177.300 0.065 0.000 1.157 114 P CA 1.533 64.650 63.100 0.028 0.000 0.868 114 P CB 0.451 32.151 31.700 -0.001 0.000 0.788 115 A N -0.467 122.387 122.820 0.057 0.000 1.897 115 A HA -0.151 4.170 4.320 0.002 0.000 0.215 115 A C 2.078 179.709 177.584 0.078 0.000 1.181 115 A CA 1.510 53.581 52.037 0.057 0.000 0.620 115 A CB -1.112 17.913 19.000 0.041 0.000 0.821 115 A HN 0.086 nan 8.150 nan 0.000 0.443 116 E N -0.950 119.311 120.200 0.102 0.000 2.107 116 E HA -0.001 4.350 4.350 0.002 0.000 0.191 116 E C 0.437 177.139 176.600 0.171 0.000 0.982 116 E CA 0.304 56.777 56.400 0.121 0.000 0.809 116 E CB -0.257 29.520 29.700 0.129 0.000 0.756 116 E HN 0.495 nan 8.360 nan 0.000 0.459 117 F N 2.788 122.753 119.950 0.026 0.000 2.626 117 F HA 0.023 4.551 4.527 0.002 0.000 0.374 117 F C 0.433 176.262 175.800 0.048 0.000 1.184 117 F CA -0.188 57.828 58.000 0.027 0.000 1.339 117 F CB -0.957 38.033 39.000 -0.018 0.000 1.730 117 F HN -0.172 nan 8.300 nan 0.000 0.650 118 T N 0.077 114.588 114.554 -0.072 0.000 2.788 118 T HA 0.232 4.583 4.350 0.002 0.000 0.287 118 T C -1.505 173.092 174.700 -0.172 0.000 1.007 118 T CA -1.595 60.460 62.100 -0.076 0.000 1.005 118 T CB 1.226 70.075 68.868 -0.032 0.000 1.012 118 T HN 0.045 nan 8.240 nan 0.000 0.530 119 P HA -0.052 nan 4.420 nan 0.000 0.215 119 P C 1.654 178.876 177.300 -0.130 0.000 1.153 119 P CA 1.591 64.630 63.100 -0.102 0.000 0.853 119 P CB -0.304 31.359 31.700 -0.062 0.000 0.788 120 A N -0.729 122.036 122.820 -0.092 0.000 1.873 120 A HA -0.150 4.171 4.320 0.002 0.000 0.215 120 A C 2.328 179.870 177.584 -0.069 0.000 1.186 120 A CA 1.798 53.792 52.037 -0.071 0.000 0.616 120 A CB -1.670 17.304 19.000 -0.043 0.000 0.823 120 A HN 0.015 nan 8.150 nan 0.000 0.442 121 V N -0.164 119.703 119.914 -0.079 0.000 2.407 121 V HA -0.310 3.811 4.120 0.002 0.000 0.248 121 V C 2.421 178.464 176.094 -0.086 0.000 1.055 121 V CA 2.317 64.584 62.300 -0.055 0.000 1.049 121 V CB -1.122 30.682 31.823 -0.032 0.000 0.662 121 V HN 0.853 nan 8.190 nan 0.000 0.455 122 H N 0.216 119.011 119.070 -0.459 0.000 2.319 122 H HA -0.186 4.371 4.556 0.002 0.000 0.299 122 H C 2.264 177.490 175.328 -0.171 0.000 1.092 122 H CA 1.437 57.120 56.048 -0.607 0.000 1.302 122 H CB 0.099 29.345 29.762 -0.861 0.000 1.373 122 H HN 0.421 nan 8.280 nan 0.000 0.497 123 A N 0.171 122.934 122.820 -0.095 0.000 1.902 123 A HA -0.161 4.160 4.320 0.002 0.000 0.217 123 A C 2.591 180.187 177.584 0.020 0.000 1.181 123 A CA 1.755 53.742 52.037 -0.083 0.000 0.623 123 A CB -0.733 18.203 19.000 -0.107 0.000 0.818 123 A HN 0.500 nan 8.150 nan 0.000 0.443 124 S N -0.186 115.533 115.700 0.032 0.000 2.383 124 S HA -0.058 4.413 4.470 0.002 0.000 0.227 124 S C 1.807 176.492 174.600 0.143 0.000 1.026 124 S CA 1.341 59.580 58.200 0.066 0.000 0.981 124 S CB -0.403 62.819 63.200 0.037 0.000 0.818 124 S HN 0.496 nan 8.310 nan 0.000 0.472 125 L N 1.029 122.359 121.223 0.179 0.000 2.093 125 L HA -0.120 4.221 4.340 0.002 0.000 0.208 125 L C 2.373 179.419 176.870 0.293 0.000 1.085 125 L CA 1.190 56.201 54.840 0.285 0.000 0.755 125 L CB -0.467 41.797 42.059 0.342 0.000 0.904 125 L HN 0.230 nan 8.230 nan 0.000 0.435 126 D N 0.273 120.818 120.400 0.242 0.000 2.097 126 D HA -0.177 4.464 4.640 0.002 0.000 0.195 126 D C 2.167 178.543 176.300 0.127 0.000 0.989 126 D CA 1.321 55.438 54.000 0.195 0.000 0.827 126 D CB 0.177 41.083 40.800 0.177 0.000 0.966 126 D HN 0.089 nan 8.370 nan 0.000 0.456 127 K N -0.702 119.766 120.400 0.114 0.000 2.032 127 K HA -0.157 4.164 4.320 0.002 0.000 0.209 127 K C 2.150 178.809 176.600 0.098 0.000 1.048 127 K CA 1.071 57.407 56.287 0.081 0.000 0.927 127 K CB -0.424 32.120 32.500 0.073 0.000 0.712 127 K HN 0.180 nan 8.250 nan 0.000 0.441 128 F N 1.864 121.819 119.950 0.008 0.000 2.095 128 F HA -0.223 4.305 4.527 0.001 0.000 0.298 128 F C 1.759 177.543 175.800 -0.027 0.000 1.104 128 F CA 1.262 59.253 58.000 -0.015 0.000 1.232 128 F CB -0.175 38.817 39.000 -0.014 0.000 0.987 128 F HN -0.099 nan 8.300 nan 0.000 0.475 129 L N 0.335 121.459 121.223 -0.165 0.000 2.093 129 L HA -0.100 4.241 4.340 0.002 0.000 0.208 129 L C 2.757 179.498 176.870 -0.215 0.000 1.085 129 L CA 1.744 56.420 54.840 -0.273 0.000 0.755 129 L CB -2.288 39.748 42.059 -0.038 0.000 0.904 129 L HN 0.336 nan 8.230 nan 0.000 0.435 130 A N -0.934 121.817 122.820 -0.114 0.000 1.930 130 A HA -0.156 4.165 4.320 0.002 0.000 0.217 130 A C 2.557 180.046 177.584 -0.158 0.000 1.175 130 A CA 1.781 53.759 52.037 -0.100 0.000 0.627 130 A CB -0.441 18.531 19.000 -0.047 0.000 0.815 130 A HN 0.430 nan 8.150 nan 0.000 0.443 131 S N -0.266 115.325 115.700 -0.182 0.000 2.348 131 S HA -0.145 4.326 4.470 0.002 0.000 0.221 131 S C 1.922 176.363 174.600 -0.265 0.000 1.033 131 S CA 1.485 59.574 58.200 -0.185 0.000 1.010 131 S CB -0.624 62.496 63.200 -0.132 0.000 0.891 131 S HN 0.346 nan 8.310 nan 0.000 0.442 132 V N 1.993 121.659 119.914 -0.413 0.000 2.282 132 V HA -0.212 3.909 4.120 0.002 0.000 0.249 132 V C 2.463 178.368 176.094 -0.315 0.000 1.057 132 V CA 2.090 64.150 62.300 -0.399 0.000 1.032 132 V CB -1.040 30.457 31.823 -0.545 0.000 0.645 132 V HN 0.433 nan 8.190 nan 0.000 0.447 133 S N -0.484 115.046 115.700 -0.283 0.000 2.368 133 S HA -0.213 4.258 4.470 0.002 0.000 0.225 133 S C 2.077 176.405 174.600 -0.453 0.000 1.030 133 S CA 1.939 59.937 58.200 -0.336 0.000 0.999 133 S CB -0.498 62.608 63.200 -0.156 0.000 0.844 133 S HN 0.689 nan 8.310 nan 0.000 0.459 134 T N 2.212 116.580 114.554 -0.309 0.000 2.684 134 T HA -0.079 4.272 4.350 0.002 0.000 0.267 134 T C 1.943 176.476 174.700 -0.278 0.000 1.036 134 T CA 1.311 63.248 62.100 -0.273 0.000 1.148 134 T CB -0.464 68.296 68.868 -0.180 0.000 0.863 134 T HN 0.176 nan 8.240 nan 0.000 0.436 135 V N 1.481 121.245 119.914 -0.250 0.000 2.261 135 V HA -0.106 4.015 4.120 0.002 0.000 0.246 135 V C 2.454 178.400 176.094 -0.247 0.000 1.047 135 V CA 1.502 63.678 62.300 -0.206 0.000 1.015 135 V CB -0.648 31.074 31.823 -0.169 0.000 0.642 135 V HN 0.451 nan 8.190 nan 0.000 0.446 136 L N -0.378 120.636 121.223 -0.349 0.000 2.353 136 L HA -0.130 4.211 4.340 0.002 0.000 0.220 136 L C 2.112 178.709 176.870 -0.456 0.000 1.133 136 L CA 1.428 56.024 54.840 -0.406 0.000 0.798 136 L CB -0.572 41.156 42.059 -0.553 0.000 0.922 136 L HN 0.335 nan 8.230 nan 0.000 0.445 137 T N -1.937 112.262 114.554 -0.592 0.000 3.054 137 T HA -0.000 4.351 4.350 0.002 0.000 0.255 137 T C 1.867 176.380 174.700 -0.310 0.000 1.035 137 T CA 0.701 62.383 62.100 -0.697 0.000 0.941 137 T CB 0.217 68.518 68.868 -0.945 0.000 1.026 137 T HN 0.458 nan 8.240 nan 0.000 0.533 138 S N 1.887 117.473 115.700 -0.189 0.000 2.440 138 S HA -0.079 4.392 4.470 0.002 0.000 0.238 138 S C 1.488 176.084 174.600 -0.007 0.000 1.010 138 S CA 0.891 59.033 58.200 -0.095 0.000 0.972 138 S CB -0.297 62.848 63.200 -0.092 0.000 0.774 138 S HN 0.465 nan 8.310 nan 0.000 0.501 139 K N -0.732 119.699 120.400 0.051 0.000 2.399 139 K HA 0.283 4.604 4.320 0.002 0.000 0.204 139 K C 0.523 177.194 176.600 0.119 0.000 1.023 139 K CA -0.246 56.079 56.287 0.064 0.000 1.127 139 K CB 0.027 32.523 32.500 -0.007 0.000 0.856 139 K HN 0.221 nan 8.250 nan 0.000 0.514 140 Y N 1.530 121.786 120.300 -0.074 0.000 2.181 140 Y HA -0.091 4.460 4.550 0.001 0.000 0.288 140 Y C 1.173 177.078 175.900 0.010 0.000 1.146 140 Y CA 1.176 59.254 58.100 -0.037 0.000 1.164 140 Y CB 0.128 38.563 38.460 -0.042 0.000 0.982 140 Y HN -0.050 nan 8.280 nan 0.000 0.515 141 R N 0.000 120.600 120.500 0.167 0.000 2.786 141 R HA 0.000 4.341 4.340 0.002 0.000 0.208 141 R CA 0.000 56.159 56.100 0.099 0.000 0.921 141 R CB 0.000 30.349 30.300 0.081 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535