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 1y22_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.104 176.094 0.017 0.000 1.182 1 V CA 0.000 62.303 62.300 0.006 0.000 1.235 1 V CB 0.000 31.823 31.823 0.001 0.000 1.184 2 L N 4.641 125.882 121.223 0.031 0.000 2.418 2 L HA 0.428 4.772 4.340 0.007 0.000 0.274 2 L C 1.027 177.911 176.870 0.024 0.000 1.135 2 L CA 0.362 55.227 54.840 0.042 0.000 0.870 2 L CB 1.301 43.404 42.059 0.073 0.000 1.154 2 L HN 0.859 nan 8.230 nan 0.000 0.462 3 S N 3.316 119.026 115.700 0.017 0.000 2.645 3 S HA 0.369 4.843 4.470 0.007 0.000 0.266 3 S C -1.889 172.714 174.600 0.005 0.000 1.258 3 S CA -1.203 57.002 58.200 0.008 0.000 0.990 3 S CB 1.213 64.415 63.200 0.003 0.000 0.967 3 S HN 0.388 nan 8.310 nan 0.000 0.556 4 P HA 0.063 nan 4.420 nan 0.000 0.219 4 P C 1.494 178.790 177.300 -0.007 0.000 1.150 4 P CA 1.583 64.681 63.100 -0.003 0.000 0.814 4 P CB -0.241 31.457 31.700 -0.003 0.000 0.787 5 A N 0.088 122.904 122.820 -0.006 0.000 1.877 5 A HA -0.228 4.096 4.320 0.007 0.000 0.216 5 A C 2.046 179.623 177.584 -0.011 0.000 1.186 5 A CA 2.041 54.073 52.037 -0.009 0.000 0.620 5 A CB -1.455 17.540 19.000 -0.008 0.000 0.822 5 A HN 0.078 nan 8.150 nan 0.000 0.443 6 D N -0.024 120.372 120.400 -0.006 0.000 2.092 6 D HA -0.146 4.498 4.640 0.007 0.000 0.193 6 D C 1.947 178.231 176.300 -0.026 0.000 0.994 6 D CA 1.552 55.549 54.000 -0.004 0.000 0.828 6 D CB -0.316 40.494 40.800 0.017 0.000 0.963 6 D HN 0.511 nan 8.370 nan 0.000 0.450 7 K N 0.129 120.515 120.400 -0.022 0.000 2.103 7 K HA -0.092 4.233 4.320 0.007 0.000 0.207 7 K C 2.180 178.744 176.600 -0.059 0.000 1.048 7 K CA 1.151 57.410 56.287 -0.046 0.000 0.930 7 K CB -0.289 32.197 32.500 -0.023 0.000 0.716 7 K HN 0.096 nan 8.250 nan 0.000 0.444 8 T N 1.588 116.121 114.554 -0.036 0.000 2.674 8 T HA -0.100 4.254 4.350 0.007 0.000 0.265 8 T C 1.620 176.304 174.700 -0.027 0.000 1.039 8 T CA 1.392 63.475 62.100 -0.028 0.000 1.150 8 T CB -0.300 68.558 68.868 -0.016 0.000 0.864 8 T HN 0.193 nan 8.240 nan 0.000 0.427 9 N N 1.029 119.714 118.700 -0.026 0.000 2.061 9 N HA -0.098 4.646 4.740 0.007 0.000 0.193 9 N C 1.975 177.473 175.510 -0.020 0.000 1.030 9 N CA 0.883 53.923 53.050 -0.017 0.000 0.856 9 N CB -1.004 37.474 38.487 -0.016 0.000 1.023 9 N HN 0.181 nan 8.380 nan 0.000 0.424 10 V N 1.413 121.283 119.914 -0.072 0.000 2.255 10 V HA -0.239 3.886 4.120 0.007 0.000 0.247 10 V C 2.173 178.218 176.094 -0.081 0.000 1.051 10 V CA 1.658 63.865 62.300 -0.155 0.000 1.018 10 V CB -0.426 31.142 31.823 -0.425 0.000 0.641 10 V HN 0.334 nan 8.190 nan 0.000 0.445 11 K N -0.062 120.290 120.400 -0.081 0.000 2.152 11 K HA -0.143 4.181 4.320 0.007 0.000 0.206 11 K C 2.243 178.871 176.600 0.047 0.000 1.048 11 K CA 1.410 57.690 56.287 -0.012 0.000 0.933 11 K CB -0.402 32.081 32.500 -0.029 0.000 0.721 11 K HN 0.508 nan 8.250 nan 0.000 0.447 12 A N 1.565 124.403 122.820 0.030 0.000 1.832 12 A HA -0.118 4.207 4.320 0.007 0.000 0.214 12 A C 2.415 180.038 177.584 0.064 0.000 1.200 12 A CA 1.856 53.916 52.037 0.037 0.000 0.610 12 A CB -1.014 18.000 19.000 0.024 0.000 0.842 12 A HN 0.311 nan 8.150 nan 0.000 0.444 13 A N -1.708 121.165 122.820 0.087 0.000 1.892 13 A HA -0.245 4.079 4.320 0.007 0.000 0.218 13 A C 2.171 179.839 177.584 0.140 0.000 1.188 13 A CA 1.573 53.686 52.037 0.126 0.000 0.631 13 A CB -1.003 18.101 19.000 0.173 0.000 0.822 13 A HN 0.833 nan 8.150 nan 0.000 0.447 14 W N 0.570 121.868 121.300 -0.002 0.000 2.425 14 W HA -0.093 4.573 4.660 0.009 0.000 0.277 14 W C 2.136 178.658 176.519 0.005 0.000 1.231 14 W CA 1.218 58.566 57.345 0.004 0.000 1.248 14 W CB -0.354 29.081 29.460 -0.041 0.000 1.117 14 W HN 0.421 nan 8.180 nan 0.000 0.568 15 G N 0.862 109.711 108.800 0.083 0.000 2.440 15 G HA2 -0.279 3.685 3.960 0.007 0.000 0.218 15 G HA3 -0.279 3.685 3.960 0.007 0.000 0.218 15 G C 1.580 176.449 174.900 -0.051 0.000 1.154 15 G CA 0.734 45.844 45.100 0.017 0.000 0.767 15 G HN 0.057 nan 8.290 nan 0.000 0.552 16 K N 0.325 120.699 120.400 -0.043 0.000 2.288 16 K HA 0.092 4.416 4.320 0.007 0.000 0.201 16 K C 2.555 179.101 176.600 -0.091 0.000 1.048 16 K CA 0.282 56.546 56.287 -0.038 0.000 0.956 16 K CB -0.344 32.161 32.500 0.009 0.000 0.746 16 K HN 0.292 nan 8.250 nan 0.000 0.461 17 V N 0.900 120.669 119.914 -0.242 0.000 2.295 17 V HA -0.206 3.918 4.120 0.007 0.000 0.246 17 V C 1.864 177.736 176.094 -0.370 0.000 1.049 17 V CA 1.800 63.854 62.300 -0.411 0.000 1.024 17 V CB -1.214 30.034 31.823 -0.960 0.000 0.648 17 V HN 0.569 nan 8.190 nan 0.000 0.447 18 G N 0.329 108.925 108.800 -0.339 0.000 2.672 18 G HA2 -0.382 3.583 3.960 0.007 0.000 0.324 18 G HA3 -0.382 3.583 3.960 0.007 0.000 0.324 18 G C 1.108 175.817 174.900 -0.318 0.000 1.286 18 G CA 0.906 45.855 45.100 -0.251 0.000 1.004 18 G HN 1.241 nan 8.290 nan 0.000 0.548 19 A N -0.686 121.914 122.820 -0.367 0.000 2.248 19 A HA 0.159 4.484 4.320 0.007 0.000 0.210 19 A C 1.654 178.885 177.584 -0.588 0.000 1.174 19 A CA 1.912 53.692 52.037 -0.429 0.000 0.750 19 A CB -0.511 18.245 19.000 -0.406 0.000 0.780 19 A HN 0.703 nan 8.150 nan 0.000 0.478 20 H N -1.441 117.354 119.070 -0.458 0.000 2.575 20 H HA 0.286 4.846 4.556 0.007 0.000 0.267 20 H C 2.282 177.077 175.328 -0.888 0.000 0.966 20 H CA 0.605 56.220 56.048 -0.722 0.000 1.165 20 H CB -0.090 29.004 29.762 -1.112 0.000 1.433 20 H HN 0.534 nan 8.280 nan 0.000 0.544 21 A N 1.290 123.778 122.820 -0.554 0.000 1.903 21 A HA -0.199 4.126 4.320 0.007 0.000 0.219 21 A C 2.751 180.265 177.584 -0.117 0.000 1.191 21 A CA 1.938 53.765 52.037 -0.349 0.000 0.638 21 A CB -1.222 17.704 19.000 -0.123 0.000 0.823 21 A HN 0.460 nan 8.150 nan 0.000 0.451 22 G N -0.376 108.364 108.800 -0.100 0.000 2.418 22 G HA2 -0.215 3.749 3.960 0.007 0.000 0.217 22 G HA3 -0.215 3.749 3.960 0.007 0.000 0.217 22 G C 1.384 176.283 174.900 -0.002 0.000 1.158 22 G CA 1.042 46.127 45.100 -0.024 0.000 0.771 22 G HN 0.736 nan 8.290 nan 0.000 0.545 23 E N -0.334 119.841 120.200 -0.041 0.000 2.107 23 E HA -0.096 4.258 4.350 0.007 0.000 0.191 23 E C 2.173 178.880 176.600 0.179 0.000 0.982 23 E CA 0.791 57.222 56.400 0.051 0.000 0.809 23 E CB -0.215 29.525 29.700 0.066 0.000 0.756 23 E HN 0.495 nan 8.360 nan 0.000 0.459 24 Y N 1.034 121.276 120.300 -0.096 0.000 2.314 24 Y HA 0.040 4.595 4.550 0.007 0.000 0.293 24 Y C 2.561 178.455 175.900 -0.010 0.000 1.129 24 Y CA 0.707 58.743 58.100 -0.107 0.000 1.201 24 Y CB -1.261 37.101 38.460 -0.164 0.000 0.999 24 Y HN 0.073 nan 8.280 nan 0.000 0.541 25 G N 0.117 109.020 108.800 0.172 0.000 2.453 25 G HA2 -0.232 3.733 3.960 0.007 0.000 0.215 25 G HA3 -0.232 3.733 3.960 0.007 0.000 0.215 25 G C 2.016 176.958 174.900 0.070 0.000 1.201 25 G CA 1.552 46.722 45.100 0.117 0.000 0.784 25 G HN 0.431 nan 8.290 nan 0.000 0.545 26 A N 0.635 123.498 122.820 0.072 0.000 1.917 26 A HA -0.133 4.192 4.320 0.007 0.000 0.219 26 A C 2.199 179.820 177.584 0.062 0.000 1.182 26 A CA 2.238 54.316 52.037 0.068 0.000 0.633 26 A CB -0.563 18.477 19.000 0.066 0.000 0.819 26 A HN 0.525 nan 8.150 nan 0.000 0.448 27 E N -0.366 119.880 120.200 0.077 0.000 2.106 27 E HA -0.081 4.274 4.350 0.007 0.000 0.192 27 E C 2.121 178.730 176.600 0.016 0.000 0.984 27 E CA 0.910 57.349 56.400 0.065 0.000 0.806 27 E CB -0.250 29.493 29.700 0.071 0.000 0.750 27 E HN 0.546 nan 8.360 nan 0.000 0.458 28 A N 0.974 123.799 122.820 0.008 0.000 1.933 28 A HA -0.135 4.189 4.320 0.007 0.000 0.218 28 A C 2.160 179.675 177.584 -0.114 0.000 1.175 28 A CA 0.965 52.985 52.037 -0.029 0.000 0.628 28 A CB -0.529 18.478 19.000 0.012 0.000 0.814 28 A HN 0.296 nan 8.150 nan 0.000 0.444 29 L N -1.031 120.091 121.223 -0.168 0.000 2.027 29 L HA -0.176 4.168 4.340 0.007 0.000 0.206 29 L C 2.687 179.225 176.870 -0.554 0.000 1.074 29 L CA 1.751 56.309 54.840 -0.470 0.000 0.745 29 L CB -0.504 41.365 42.059 -0.317 0.000 0.898 29 L HN 0.555 nan 8.230 nan 0.000 0.433 30 E N 0.448 120.561 120.200 -0.146 0.000 2.118 30 E HA -0.249 4.105 4.350 0.007 0.000 0.195 30 E C 2.311 178.916 176.600 0.008 0.000 0.992 30 E CA 1.247 57.675 56.400 0.047 0.000 0.804 30 E CB 0.130 29.914 29.700 0.140 0.000 0.741 30 E HN 0.405 nan 8.360 nan 0.000 0.458 31 R N -0.130 120.345 120.500 -0.041 0.000 2.090 31 R HA -0.054 4.291 4.340 0.007 0.000 0.228 31 R C 2.504 178.798 176.300 -0.009 0.000 1.110 31 R CA 1.320 57.404 56.100 -0.026 0.000 0.973 31 R CB -0.293 29.987 30.300 -0.034 0.000 0.869 31 R HN 0.304 nan 8.270 nan 0.000 0.440 32 M N 0.246 119.810 119.600 -0.061 0.000 2.132 32 M HA -0.132 4.352 4.480 0.007 0.000 0.263 32 M C 1.238 177.608 176.300 0.118 0.000 1.065 32 M CA 1.726 57.063 55.300 0.061 0.000 1.122 32 M CB 0.026 32.560 32.600 -0.110 0.000 1.365 32 M HN 0.012 nan 8.290 nan 0.000 0.411 33 F N 0.681 120.682 119.950 0.084 0.000 2.171 33 F HA -0.158 4.373 4.527 0.006 0.000 0.300 33 F C 2.099 177.922 175.800 0.039 0.000 1.090 33 F CA 1.199 59.232 58.000 0.055 0.000 1.293 33 F CB -1.076 37.930 39.000 0.010 0.000 1.013 33 F HN 0.158 nan 8.300 nan 0.000 0.486 34 L N -1.485 119.840 121.223 0.170 0.000 2.162 34 L HA -0.104 4.241 4.340 0.007 0.000 0.205 34 L C 2.347 179.185 176.870 -0.054 0.000 1.086 34 L CA 0.959 55.833 54.840 0.056 0.000 0.778 34 L CB -0.582 41.495 42.059 0.029 0.000 0.928 34 L HN 0.004 nan 8.230 nan 0.000 0.446 35 S N -0.691 114.906 115.700 -0.173 0.000 2.395 35 S HA 0.053 4.527 4.470 0.007 0.000 0.225 35 S C 0.408 174.606 174.600 -0.670 0.000 1.027 35 S CA 0.762 58.636 58.200 -0.544 0.000 0.965 35 S CB 0.042 62.674 63.200 -0.946 0.000 0.812 35 S HN 0.206 nan 8.310 nan 0.000 0.482 36 F N 1.440 121.445 119.950 0.092 0.000 2.550 36 F HA 0.367 4.899 4.527 0.008 0.000 0.348 36 F C -2.095 173.788 175.800 0.138 0.000 1.219 36 F CA -2.144 55.915 58.000 0.099 0.000 1.203 36 F CB 1.272 40.326 39.000 0.089 0.000 1.436 36 F HN -0.029 nan 8.300 nan 0.000 0.541 37 P HA -0.165 nan 4.420 nan 0.000 0.225 37 P C 1.636 179.052 177.300 0.194 0.000 1.148 37 P CA 1.441 64.654 63.100 0.188 0.000 0.779 37 P CB -0.203 31.562 31.700 0.109 0.000 0.780 38 T N -2.865 111.812 114.554 0.205 0.000 2.962 38 T HA -0.124 4.230 4.350 0.007 0.000 0.270 38 T C 1.696 176.538 174.700 0.237 0.000 1.088 38 T CA 1.875 64.080 62.100 0.175 0.000 1.127 38 T CB -1.728 67.233 68.868 0.156 0.000 0.883 38 T HN 0.256 nan 8.240 nan 0.000 0.493 39 T N -0.084 114.671 114.554 0.335 0.000 3.035 39 T HA 0.073 4.427 4.350 0.007 0.000 0.268 39 T C 1.754 176.794 174.700 0.566 0.000 1.109 39 T CA 0.507 62.889 62.100 0.469 0.000 1.119 39 T CB -0.434 68.684 68.868 0.416 0.000 0.900 39 T HN 0.469 nan 8.240 nan 0.000 0.503 40 K N 1.406 122.026 120.400 0.367 0.000 2.362 40 K HA -0.044 4.280 4.320 0.007 0.000 0.200 40 K C 2.613 179.299 176.600 0.142 0.000 1.046 40 K CA 1.441 57.838 56.287 0.183 0.000 0.952 40 K CB -0.477 32.020 32.500 -0.005 0.000 0.753 40 K HN 0.676 nan 8.250 nan 0.000 0.466 41 T N -1.469 113.122 114.554 0.061 0.000 2.897 41 T HA -0.185 4.169 4.350 0.007 0.000 0.271 41 T C 1.474 176.007 174.700 -0.279 0.000 1.084 41 T CA 1.015 63.023 62.100 -0.155 0.000 1.123 41 T CB -0.343 68.363 68.868 -0.270 0.000 0.865 41 T HN 0.219 nan 8.240 nan 0.000 0.496 42 Y N -0.136 120.181 120.300 0.028 0.000 2.466 42 Y HA 0.433 4.988 4.550 0.008 0.000 0.272 42 Y C 0.462 176.063 175.900 -0.500 0.000 1.169 42 Y CA -0.837 57.120 58.100 -0.238 0.000 1.285 42 Y CB 0.122 38.352 38.460 -0.382 0.000 1.078 42 Y HN 0.250 nan 8.280 nan 0.000 0.523 43 F N -0.186 119.739 119.950 -0.041 0.000 2.749 43 F HA 0.327 4.858 4.527 0.007 0.000 0.380 43 F C -1.686 174.052 175.800 -0.104 0.000 1.365 43 F CA -2.152 55.694 58.000 -0.257 0.000 1.186 43 F CB 0.433 39.081 39.000 -0.587 0.000 1.080 43 F HN -0.124 nan 8.300 nan 0.000 0.513 44 P HA -0.228 nan 4.420 nan 0.000 0.219 44 P C 1.178 178.603 177.300 0.208 0.000 1.146 44 P CA 1.769 64.948 63.100 0.131 0.000 0.808 44 P CB -0.161 31.581 31.700 0.071 0.000 0.779 45 H N -2.605 116.525 119.070 0.100 0.000 2.547 45 H HA 0.229 4.789 4.556 0.007 0.000 0.266 45 H C 0.525 176.061 175.328 0.347 0.000 0.988 45 H CA -0.580 55.574 56.048 0.177 0.000 1.147 45 H CB -1.288 28.577 29.762 0.172 0.000 1.365 45 H HN 0.156 nan 8.280 nan 0.000 0.589 46 F N 1.217 121.046 119.950 -0.202 0.000 2.440 46 F HA 0.204 4.734 4.527 0.006 0.000 0.328 46 F C 0.308 176.039 175.800 -0.114 0.000 1.070 46 F CA -1.404 56.475 58.000 -0.201 0.000 1.011 46 F CB 1.523 40.391 39.000 -0.221 0.000 1.226 46 F HN -0.011 nan 8.300 nan 0.000 0.491 47 D N 2.593 123.002 120.400 0.014 0.000 2.396 47 D HA 0.200 4.844 4.640 0.007 0.000 0.225 47 D C 0.101 176.394 176.300 -0.013 0.000 1.121 47 D CA -0.007 53.984 54.000 -0.015 0.000 0.853 47 D CB 0.640 41.413 40.800 -0.045 0.000 1.043 47 D HN 0.414 nan 8.370 nan 0.000 0.500 48 L N 2.650 123.851 121.223 -0.037 0.000 2.629 48 L HA 0.102 4.446 4.340 0.007 0.000 0.230 48 L C 0.992 177.859 176.870 -0.005 0.000 1.151 48 L CA -0.282 54.502 54.840 -0.092 0.000 0.924 48 L CB -0.570 41.310 42.059 -0.299 0.000 1.137 48 L HN 0.341 nan 8.230 nan 0.000 0.457 49 S N -1.798 113.909 115.700 0.011 0.000 2.585 49 S HA 0.021 4.495 4.470 0.007 0.000 0.273 49 S C 0.060 174.705 174.600 0.074 0.000 1.339 49 S CA -0.522 57.706 58.200 0.046 0.000 1.028 49 S CB 0.609 63.825 63.200 0.027 0.000 0.906 49 S HN 0.322 nan 8.310 nan 0.000 0.528 50 H N 1.145 120.235 119.070 0.034 0.000 3.070 50 H HA 0.374 4.935 4.556 0.007 0.000 0.313 50 H C 1.556 176.903 175.328 0.030 0.000 0.997 50 H CA 1.437 57.510 56.048 0.041 0.000 1.438 50 H CB -0.369 29.412 29.762 0.032 0.000 1.455 50 H HN 1.243 nan 8.280 nan 0.000 0.575 51 G N 3.515 111.936 108.800 -0.631 0.000 2.136 51 G HA2 -0.305 3.660 3.960 0.007 0.000 0.242 51 G HA3 -0.305 3.660 3.960 0.007 0.000 0.242 51 G C 0.309 175.095 174.900 -0.190 0.000 0.989 51 G CA 0.410 45.225 45.100 -0.475 0.000 0.682 51 G HN 1.099 nan 8.290 nan 0.000 0.522 52 S N -0.303 115.326 115.700 -0.118 0.000 2.549 52 S HA 0.622 5.096 4.470 0.007 0.000 0.283 52 S C 1.712 176.260 174.600 -0.086 0.000 1.320 52 S CA 0.585 58.736 58.200 -0.082 0.000 1.058 52 S CB 1.755 64.918 63.200 -0.062 0.000 0.882 52 S HN 1.739 nan 8.310 nan 0.000 0.498 53 A N 2.887 125.650 122.820 -0.094 0.000 2.015 53 A HA -0.083 4.242 4.320 0.007 0.000 0.219 53 A C 2.299 179.807 177.584 -0.127 0.000 1.163 53 A CA 1.340 53.324 52.037 -0.088 0.000 0.646 53 A CB -0.728 18.226 19.000 -0.077 0.000 0.806 53 A HN 0.943 nan 8.150 nan 0.000 0.448 54 Q N -0.639 119.024 119.800 -0.227 0.000 2.079 54 Q HA -0.105 4.240 4.340 0.007 0.000 0.200 54 Q C 2.125 177.944 176.000 -0.302 0.000 0.974 54 Q CA 1.666 57.177 55.803 -0.487 0.000 0.840 54 Q CB -0.200 27.983 28.738 -0.925 0.000 0.898 54 Q HN 0.513 nan 8.270 nan 0.000 0.430 55 V N 1.129 120.993 119.914 -0.083 0.000 2.358 55 V HA -0.251 3.873 4.120 0.007 0.000 0.246 55 V C 2.011 178.190 176.094 0.142 0.000 1.047 55 V CA 1.679 64.084 62.300 0.176 0.000 1.035 55 V CB -0.394 31.556 31.823 0.211 0.000 0.658 55 V HN 0.290 nan 8.190 nan 0.000 0.452 56 K N 0.393 120.821 120.400 0.046 0.000 2.009 56 K HA -0.131 4.194 4.320 0.007 0.000 0.210 56 K C 2.300 178.935 176.600 0.058 0.000 1.049 56 K CA 1.609 57.918 56.287 0.037 0.000 0.929 56 K CB -0.780 31.719 32.500 -0.003 0.000 0.714 56 K HN 0.537 nan 8.250 nan 0.000 0.440 57 G N 0.627 109.456 108.800 0.047 0.000 2.446 57 G HA2 -0.327 3.637 3.960 0.007 0.000 0.217 57 G HA3 -0.327 3.637 3.960 0.007 0.000 0.217 57 G C 1.354 176.344 174.900 0.149 0.000 1.168 57 G CA 1.468 46.609 45.100 0.069 0.000 0.771 57 G HN 0.373 nan 8.290 nan 0.000 0.551 58 H N 0.811 119.967 119.070 0.144 0.000 2.387 58 H HA 0.025 4.585 4.556 0.006 0.000 0.299 58 H C 2.666 178.105 175.328 0.185 0.000 1.090 58 H CA 1.787 57.988 56.048 0.254 0.000 1.332 58 H CB -0.585 29.474 29.762 0.496 0.000 1.386 58 H HN 0.234 nan 8.280 nan 0.000 0.516 59 G N 0.549 109.399 108.800 0.084 0.000 2.440 59 G HA2 -0.334 3.630 3.960 0.007 0.000 0.218 59 G HA3 -0.334 3.630 3.960 0.007 0.000 0.218 59 G C 1.730 176.634 174.900 0.006 0.000 1.154 59 G CA 0.863 45.974 45.100 0.018 0.000 0.767 59 G HN 0.447 nan 8.290 nan 0.000 0.552 60 K N 0.424 120.840 120.400 0.027 0.000 2.026 60 K HA -0.105 4.220 4.320 0.007 0.000 0.208 60 K C 2.523 179.141 176.600 0.030 0.000 1.048 60 K CA 1.517 57.823 56.287 0.032 0.000 0.929 60 K CB -0.209 32.310 32.500 0.032 0.000 0.713 60 K HN 0.170 nan 8.250 nan 0.000 0.439 61 K N 0.203 120.614 120.400 0.018 0.000 2.034 61 K HA -0.167 4.158 4.320 0.007 0.000 0.214 61 K C 1.980 178.575 176.600 -0.009 0.000 1.051 61 K CA 1.910 58.210 56.287 0.022 0.000 0.931 61 K CB -0.190 32.345 32.500 0.058 0.000 0.715 61 K HN -0.003 nan 8.250 nan 0.000 0.446 62 V N 0.675 120.526 119.914 -0.106 0.000 2.295 62 V HA -0.268 3.856 4.120 0.007 0.000 0.246 62 V C 2.232 178.352 176.094 0.044 0.000 1.049 62 V CA 2.001 64.266 62.300 -0.060 0.000 1.024 62 V CB -0.768 30.968 31.823 -0.144 0.000 0.648 62 V HN 0.440 nan 8.190 nan 0.000 0.447 63 A N 0.136 123.013 122.820 0.095 0.000 1.883 63 A HA -0.299 4.025 4.320 0.007 0.000 0.217 63 A C 1.975 179.694 177.584 0.225 0.000 1.186 63 A CA 2.289 54.469 52.037 0.237 0.000 0.624 63 A CB -0.805 18.322 19.000 0.212 0.000 0.822 63 A HN 0.535 nan 8.150 nan 0.000 0.444 64 D N -0.060 120.424 120.400 0.140 0.000 2.123 64 D HA -0.088 4.556 4.640 0.007 0.000 0.196 64 D C 2.189 178.546 176.300 0.095 0.000 0.992 64 D CA 1.658 55.731 54.000 0.122 0.000 0.833 64 D CB -0.419 40.432 40.800 0.084 0.000 0.954 64 D HN 0.448 nan 8.370 nan 0.000 0.455 65 A N 0.301 123.160 122.820 0.065 0.000 1.930 65 A HA -0.099 4.225 4.320 0.007 0.000 0.217 65 A C 2.342 179.925 177.584 -0.001 0.000 1.175 65 A CA 0.801 52.859 52.037 0.035 0.000 0.627 65 A CB -0.666 18.355 19.000 0.034 0.000 0.815 65 A HN 0.217 nan 8.150 nan 0.000 0.443 66 L N -0.788 120.414 121.223 -0.035 0.000 2.046 66 L HA -0.166 4.179 4.340 0.007 0.000 0.208 66 L C 2.808 179.526 176.870 -0.254 0.000 1.077 66 L CA 1.773 56.502 54.840 -0.185 0.000 0.747 66 L CB -1.041 40.813 42.059 -0.341 0.000 0.896 66 L HN 0.354 nan 8.230 nan 0.000 0.432 67 T N -0.460 114.031 114.554 -0.106 0.000 2.652 67 T HA -0.243 4.111 4.350 0.007 0.000 0.267 67 T C 1.675 176.409 174.700 0.057 0.000 1.039 67 T CA 2.046 64.166 62.100 0.033 0.000 1.153 67 T CB -0.403 68.628 68.868 0.273 0.000 0.863 67 T HN 0.298 nan 8.240 nan 0.000 0.428 68 N N 1.158 119.915 118.700 0.095 0.000 2.205 68 N HA -0.060 4.684 4.740 0.007 0.000 0.186 68 N C 1.752 177.398 175.510 0.225 0.000 1.015 68 N CA 1.373 54.523 53.050 0.166 0.000 0.862 68 N CB -0.331 38.210 38.487 0.089 0.000 0.986 68 N HN 0.391 nan 8.380 nan 0.000 0.429 69 A N -0.446 122.444 122.820 0.118 0.000 1.930 69 A HA 0.033 4.357 4.320 0.007 0.000 0.215 69 A C 2.335 180.049 177.584 0.217 0.000 1.176 69 A CA 1.110 53.241 52.037 0.157 0.000 0.632 69 A CB -0.598 18.451 19.000 0.082 0.000 0.819 69 A HN 0.163 nan 8.150 nan 0.000 0.445 70 V N 0.078 120.044 119.914 0.086 0.000 2.358 70 V HA -0.237 3.888 4.120 0.007 0.000 0.246 70 V C 3.053 179.130 176.094 -0.029 0.000 1.047 70 V CA 1.838 64.084 62.300 -0.089 0.000 1.035 70 V CB -1.237 30.417 31.823 -0.282 0.000 0.658 70 V HN 0.587 nan 8.190 nan 0.000 0.452 71 A N -0.295 122.528 122.820 0.004 0.000 1.940 71 A HA -0.226 4.098 4.320 0.007 0.000 0.219 71 A C 1.587 178.990 177.584 -0.301 0.000 1.176 71 A CA 2.001 53.974 52.037 -0.107 0.000 0.631 71 A CB -0.610 18.352 19.000 -0.063 0.000 0.814 71 A HN 0.757 nan 8.150 nan 0.000 0.446 72 H N -1.854 117.230 119.070 0.024 0.000 2.490 72 H HA 0.367 4.930 4.556 0.012 0.000 0.285 72 H C 1.034 176.386 175.328 0.040 0.000 1.127 72 H CA -0.015 56.048 56.048 0.026 0.000 0.993 72 H CB 0.158 29.933 29.762 0.022 0.000 1.653 72 H HN 0.123 nan 8.280 nan 0.000 0.557 73 V N 0.219 120.193 119.914 0.099 0.000 2.546 73 V HA -0.259 3.866 4.120 0.007 0.000 0.254 73 V C 1.351 177.499 176.094 0.090 0.000 1.076 73 V CA 2.133 64.502 62.300 0.115 0.000 1.087 73 V CB 0.030 31.876 31.823 0.037 0.000 0.674 73 V HN 0.585 nan 8.190 nan 0.000 0.470 74 D N -0.834 119.604 120.400 0.063 0.000 2.323 74 D HA -0.010 4.634 4.640 0.007 0.000 0.209 74 D C 0.827 177.162 176.300 0.058 0.000 0.973 74 D CA 0.953 54.981 54.000 0.048 0.000 0.874 74 D CB 0.196 41.011 40.800 0.026 0.000 0.930 74 D HN 0.515 nan 8.370 nan 0.000 0.521 75 D N -0.412 120.041 120.400 0.088 0.000 2.952 75 D HA 0.144 4.789 4.640 0.007 0.000 0.373 75 D C 1.453 177.793 176.300 0.066 0.000 1.360 75 D CA -0.112 53.934 54.000 0.076 0.000 0.788 75 D CB 0.051 40.914 40.800 0.104 0.000 1.192 75 D HN -0.159 nan 8.370 nan 0.000 0.462 76 M N 0.126 119.757 119.600 0.053 0.000 2.082 76 M HA -0.086 4.399 4.480 0.007 0.000 0.258 76 M C -0.777 175.511 176.300 -0.021 0.000 1.069 76 M CA 1.886 57.198 55.300 0.020 0.000 1.102 76 M CB -1.204 31.395 32.600 -0.001 0.000 1.336 76 M HN 0.108 nan 8.290 nan 0.000 0.404 77 P HA -0.136 nan 4.420 nan 0.000 0.216 77 P C 0.625 177.907 177.300 -0.030 0.000 1.150 77 P CA 1.527 64.607 63.100 -0.033 0.000 0.843 77 P CB -0.159 31.526 31.700 -0.025 0.000 0.787 78 N N -1.249 117.438 118.700 -0.022 0.000 2.251 78 N HA 0.013 4.757 4.740 0.007 0.000 0.181 78 N C 1.720 177.192 175.510 -0.064 0.000 1.019 78 N CA 0.944 53.977 53.050 -0.028 0.000 0.862 78 N CB -0.642 37.839 38.487 -0.010 0.000 0.992 78 N HN -0.061 nan 8.380 nan 0.000 0.429 79 A N 0.121 122.885 122.820 -0.093 0.000 2.019 79 A HA -0.003 4.321 4.320 0.007 0.000 0.219 79 A C 1.435 178.943 177.584 -0.126 0.000 1.164 79 A CA 1.014 52.928 52.037 -0.205 0.000 0.644 79 A CB -0.358 18.446 19.000 -0.326 0.000 0.805 79 A HN 0.268 nan 8.150 nan 0.000 0.449 80 L N 0.111 121.290 121.223 -0.075 0.000 2.857 80 L HA 0.055 4.399 4.340 0.007 0.000 0.249 80 L C 2.249 179.102 176.870 -0.029 0.000 1.172 80 L CA 0.523 55.332 54.840 -0.051 0.000 0.980 80 L CB -0.055 41.966 42.059 -0.063 0.000 1.299 80 L HN 0.495 nan 8.230 nan 0.000 0.535 81 S N 1.445 117.129 115.700 -0.027 0.000 2.380 81 S HA -0.359 4.116 4.470 0.007 0.000 0.229 81 S C 2.214 176.821 174.600 0.011 0.000 1.050 81 S CA 1.562 59.757 58.200 -0.009 0.000 1.100 81 S CB -0.513 62.683 63.200 -0.006 0.000 0.984 81 S HN 0.403 nan 8.310 nan 0.000 0.434 82 A N 1.597 124.427 122.820 0.016 0.000 1.917 82 A HA 0.002 4.326 4.320 0.007 0.000 0.219 82 A C 2.358 179.978 177.584 0.059 0.000 1.182 82 A CA 1.854 53.911 52.037 0.034 0.000 0.633 82 A CB -0.991 18.026 19.000 0.028 0.000 0.819 82 A HN 0.512 nan 8.150 nan 0.000 0.448 83 L N -0.102 121.164 121.223 0.071 0.000 2.093 83 L HA -0.102 4.243 4.340 0.007 0.000 0.208 83 L C 2.796 179.783 176.870 0.195 0.000 1.085 83 L CA 1.994 56.925 54.840 0.153 0.000 0.755 83 L CB -0.344 41.784 42.059 0.115 0.000 0.904 83 L HN 0.348 nan 8.230 nan 0.000 0.435 84 S N -0.749 114.994 115.700 0.073 0.000 2.368 84 S HA -0.174 4.300 4.470 0.007 0.000 0.225 84 S C 1.542 176.146 174.600 0.007 0.000 1.030 84 S CA 1.219 59.440 58.200 0.034 0.000 0.999 84 S CB -0.342 62.846 63.200 -0.019 0.000 0.844 84 S HN 0.444 nan 8.310 nan 0.000 0.459 85 D N 1.491 121.886 120.400 -0.008 0.000 2.077 85 D HA -0.072 4.572 4.640 0.007 0.000 0.193 85 D C 2.016 178.266 176.300 -0.084 0.000 0.989 85 D CA 0.801 54.764 54.000 -0.063 0.000 0.831 85 D CB -0.712 40.122 40.800 0.056 0.000 0.979 85 D HN 0.208 nan 8.370 nan 0.000 0.449 86 L N 0.749 121.980 121.223 0.013 0.000 1.997 86 L HA -0.271 4.074 4.340 0.007 0.000 0.216 86 L C 2.140 178.952 176.870 -0.097 0.000 1.074 86 L CA 2.072 56.897 54.840 -0.025 0.000 0.763 86 L CB -0.833 41.219 42.059 -0.011 0.000 0.890 86 L HN 0.121 nan 8.230 nan 0.000 0.434 87 H N -0.642 118.426 119.070 -0.004 0.000 2.321 87 H HA 0.010 4.569 4.556 0.005 0.000 0.300 87 H C 2.159 177.395 175.328 -0.155 0.000 1.087 87 H CA 1.705 57.785 56.048 0.053 0.000 1.319 87 H CB -0.484 29.441 29.762 0.272 0.000 1.379 87 H HN 0.542 nan 8.280 nan 0.000 0.501 88 A N 0.234 122.933 122.820 -0.203 0.000 1.930 88 A HA -0.148 4.176 4.320 0.007 0.000 0.217 88 A C 1.371 178.606 177.584 -0.582 0.000 1.175 88 A CA 1.645 53.268 52.037 -0.690 0.000 0.627 88 A CB -0.158 18.485 19.000 -0.595 0.000 0.815 88 A HN 0.471 nan 8.150 nan 0.000 0.443 89 H N -1.978 117.001 119.070 -0.153 0.000 2.750 89 H HA 0.228 4.786 4.556 0.003 0.000 0.263 89 H C 1.656 176.921 175.328 -0.105 0.000 0.964 89 H CA 1.055 57.031 56.048 -0.120 0.000 1.205 89 H CB 0.389 30.109 29.762 -0.070 0.000 1.454 89 H HN 0.563 nan 8.280 nan 0.000 0.503 90 K N 0.692 121.076 120.400 -0.026 0.000 2.378 90 K HA 0.146 4.470 4.320 0.007 0.000 0.222 90 K C 1.823 178.368 176.600 -0.092 0.000 1.178 90 K CA 0.004 56.259 56.287 -0.052 0.000 0.827 90 K CB 0.261 32.729 32.500 -0.054 0.000 1.412 90 K HN -0.024 nan 8.250 nan 0.000 0.443 91 L N 1.145 122.285 121.223 -0.139 0.000 2.017 91 L HA -0.008 4.336 4.340 0.007 0.000 0.208 91 L C 0.637 177.474 176.870 -0.055 0.000 1.073 91 L CA 0.996 55.751 54.840 -0.142 0.000 0.745 91 L CB -0.423 41.462 42.059 -0.289 0.000 0.894 91 L HN 0.322 nan 8.230 nan 0.000 0.432 92 R N -0.324 120.126 120.500 -0.083 0.000 3.322 92 R HA -0.143 4.201 4.340 0.007 0.000 0.253 92 R C -0.583 175.802 176.300 0.140 0.000 0.987 92 R CA -0.176 55.875 56.100 -0.083 0.000 0.666 92 R CB -2.002 28.247 30.300 -0.085 0.000 1.072 92 R HN 0.106 nan 8.270 nan 0.000 0.447 93 V N 0.961 120.981 119.914 0.178 0.000 2.655 93 V HA -0.024 4.100 4.120 0.007 0.000 0.300 93 V C 1.240 177.500 176.094 0.275 0.000 1.044 93 V CA 0.002 62.261 62.300 -0.069 0.000 1.095 93 V CB 1.067 32.697 31.823 -0.321 0.000 0.952 93 V HN 0.224 nan 8.190 nan 0.000 0.485 94 D N 6.013 126.550 120.400 0.228 0.000 2.424 94 D HA 0.067 4.711 4.640 0.007 0.000 0.244 94 D C -1.579 174.853 176.300 0.220 0.000 1.134 94 D CA -1.315 52.852 54.000 0.278 0.000 0.881 94 D CB 1.924 42.877 40.800 0.255 0.000 1.191 94 D HN 0.262 nan 8.370 nan 0.000 0.445 95 P HA -0.163 nan 4.420 nan 0.000 0.218 95 P C 1.510 178.894 177.300 0.141 0.000 1.146 95 P CA 0.555 63.701 63.100 0.077 0.000 0.820 95 P CB 0.300 31.908 31.700 -0.154 0.000 0.778 96 V N -0.494 119.471 119.914 0.084 0.000 2.490 96 V HA -0.262 3.862 4.120 0.007 0.000 0.250 96 V C 1.736 177.840 176.094 0.016 0.000 1.061 96 V CA 2.061 64.384 62.300 0.038 0.000 1.064 96 V CB -1.480 30.361 31.823 0.029 0.000 0.670 96 V HN 0.189 nan 8.190 nan 0.000 0.461 97 N N -0.231 118.478 118.700 0.014 0.000 2.381 97 N HA -0.092 4.652 4.740 0.007 0.000 0.182 97 N C 1.559 176.962 175.510 -0.179 0.000 1.025 97 N CA 1.073 54.056 53.050 -0.111 0.000 0.888 97 N CB -0.293 38.072 38.487 -0.204 0.000 0.965 97 N HN 0.459 nan 8.380 nan 0.000 0.438 98 F N 1.435 121.314 119.950 -0.118 0.000 2.186 98 F HA -0.060 4.471 4.527 0.006 0.000 0.299 98 F C 1.981 177.716 175.800 -0.109 0.000 1.090 98 F CA 0.940 58.867 58.000 -0.123 0.000 1.307 98 F CB -0.083 38.818 39.000 -0.165 0.000 1.019 98 F HN -0.028 nan 8.300 nan 0.000 0.489 99 K N 0.332 120.760 120.400 0.047 0.000 2.147 99 K HA -0.126 4.198 4.320 0.007 0.000 0.205 99 K C 1.905 178.456 176.600 -0.081 0.000 1.049 99 K CA 1.256 57.532 56.287 -0.018 0.000 0.936 99 K CB -0.403 32.067 32.500 -0.050 0.000 0.722 99 K HN 0.331 nan 8.250 nan 0.000 0.446 100 L N 0.820 121.929 121.223 -0.189 0.000 2.072 100 L HA -0.093 4.252 4.340 0.007 0.000 0.205 100 L C 2.471 179.278 176.870 -0.105 0.000 1.079 100 L CA 0.757 55.387 54.840 -0.350 0.000 0.752 100 L CB -0.463 41.226 42.059 -0.617 0.000 0.906 100 L HN 0.187 nan 8.230 nan 0.000 0.436 101 L N -0.573 120.603 121.223 -0.078 0.000 2.093 101 L HA -0.166 4.178 4.340 0.007 0.000 0.208 101 L C 2.681 179.566 176.870 0.025 0.000 1.085 101 L CA 1.188 56.008 54.840 -0.035 0.000 0.755 101 L CB -0.055 41.957 42.059 -0.078 0.000 0.904 101 L HN 0.263 nan 8.230 nan 0.000 0.435 102 S N -1.028 114.697 115.700 0.041 0.000 2.359 102 S HA -0.289 4.185 4.470 0.007 0.000 0.224 102 S C 1.779 176.452 174.600 0.123 0.000 1.035 102 S CA 1.675 59.922 58.200 0.078 0.000 1.018 102 S CB -0.435 62.807 63.200 0.071 0.000 0.876 102 S HN 0.642 nan 8.310 nan 0.000 0.448 103 H N 0.527 119.622 119.070 0.041 0.000 2.319 103 H HA -0.088 4.472 4.556 0.007 0.000 0.299 103 H C 2.085 177.465 175.328 0.086 0.000 1.092 103 H CA 1.963 58.058 56.048 0.078 0.000 1.302 103 H CB -0.755 29.052 29.762 0.074 0.000 1.373 103 H HN 0.375 nan 8.280 nan 0.000 0.497 104 C N 0.085 119.387 119.300 0.003 0.000 2.419 104 C HA -0.033 4.431 4.460 0.007 0.000 0.283 104 C C 2.697 177.642 174.990 -0.075 0.000 1.373 104 C CA 0.519 59.499 59.018 -0.064 0.000 1.781 104 C CB -1.194 26.585 27.740 0.065 0.000 1.886 104 C HN 0.557 nan 8.230 nan 0.000 0.520 105 L N 0.062 121.277 121.223 -0.012 0.000 2.131 105 L HA 0.067 4.411 4.340 0.007 0.000 0.206 105 L C 2.264 179.144 176.870 0.017 0.000 1.087 105 L CA 1.553 56.421 54.840 0.047 0.000 0.767 105 L CB -0.812 41.315 42.059 0.113 0.000 0.917 105 L HN 0.281 nan 8.230 nan 0.000 0.441 106 L N -1.986 119.226 121.223 -0.018 0.000 1.976 106 L HA -0.214 4.130 4.340 0.007 0.000 0.209 106 L C 2.446 179.111 176.870 -0.342 0.000 1.071 106 L CA 1.089 55.887 54.840 -0.070 0.000 0.746 106 L CB -0.701 41.376 42.059 0.030 0.000 0.890 106 L HN 0.022 nan 8.230 nan 0.000 0.432 107 V N -0.141 119.566 119.914 -0.345 0.000 2.278 107 V HA -0.366 3.758 4.120 0.007 0.000 0.251 107 V C 2.572 178.460 176.094 -0.343 0.000 1.062 107 V CA 2.565 64.639 62.300 -0.376 0.000 1.038 107 V CB -0.933 30.677 31.823 -0.354 0.000 0.646 107 V HN 0.536 nan 8.190 nan 0.000 0.447 108 T N 0.011 114.422 114.554 -0.239 0.000 2.746 108 T HA -0.100 4.255 4.350 0.007 0.000 0.267 108 T C 1.862 176.424 174.700 -0.230 0.000 1.039 108 T CA 1.455 63.446 62.100 -0.182 0.000 1.142 108 T CB -0.251 68.557 68.868 -0.100 0.000 0.866 108 T HN 0.305 nan 8.240 nan 0.000 0.444 109 L N 0.702 121.785 121.223 -0.234 0.000 2.027 109 L HA -0.056 4.289 4.340 0.007 0.000 0.206 109 L C 3.121 179.762 176.870 -0.382 0.000 1.074 109 L CA 1.155 55.877 54.840 -0.197 0.000 0.745 109 L CB -0.778 41.291 42.059 0.016 0.000 0.898 109 L HN 0.249 nan 8.230 nan 0.000 0.433 110 A N 0.316 122.655 122.820 -0.802 0.000 1.892 110 A HA -0.267 4.057 4.320 0.007 0.000 0.218 110 A C 2.428 179.717 177.584 -0.492 0.000 1.188 110 A CA 2.106 53.526 52.037 -1.028 0.000 0.631 110 A CB -0.792 17.411 19.000 -1.327 0.000 0.822 110 A HN 0.434 nan 8.150 nan 0.000 0.447 111 A N -2.439 120.107 122.820 -0.456 0.000 2.119 111 A HA -0.064 4.261 4.320 0.007 0.000 0.217 111 A C 1.870 179.108 177.584 -0.577 0.000 1.153 111 A CA 1.389 53.148 52.037 -0.463 0.000 0.692 111 A CB -0.558 18.136 19.000 -0.510 0.000 0.799 111 A HN 0.708 nan 8.150 nan 0.000 0.458 112 H N -1.858 117.009 119.070 -0.339 0.000 2.788 112 H HA 0.328 4.888 4.556 0.008 0.000 0.262 112 H C 0.066 175.295 175.328 -0.164 0.000 0.968 112 H CA 0.273 56.132 56.048 -0.314 0.000 1.218 112 H CB 0.520 29.901 29.762 -0.636 0.000 1.443 112 H HN 0.275 nan 8.280 nan 0.000 0.478 113 L N 3.291 124.497 121.223 -0.029 0.000 2.892 113 L HA 0.181 4.525 4.340 0.007 0.000 0.251 113 L C -1.661 175.244 176.870 0.058 0.000 1.339 113 L CA -1.215 53.649 54.840 0.039 0.000 0.900 113 L CB 1.245 43.358 42.059 0.090 0.000 1.246 113 L HN -0.034 nan 8.230 nan 0.000 0.524 114 P HA -0.275 nan 4.420 nan 0.000 0.214 114 P C 1.531 178.880 177.300 0.081 0.000 1.169 114 P CA 1.942 65.065 63.100 0.038 0.000 0.908 114 P CB 0.414 32.110 31.700 -0.007 0.000 0.791 115 A N 0.077 122.930 122.820 0.056 0.000 1.917 115 A HA -0.226 4.098 4.320 0.007 0.000 0.219 115 A C 2.091 179.717 177.584 0.070 0.000 1.182 115 A CA 2.225 54.294 52.037 0.053 0.000 0.633 115 A CB -1.288 17.733 19.000 0.036 0.000 0.819 115 A HN 0.197 nan 8.150 nan 0.000 0.448 116 E N -1.585 118.670 120.200 0.092 0.000 2.299 116 E HA 0.070 4.424 4.350 0.007 0.000 0.193 116 E C 0.522 177.206 176.600 0.140 0.000 0.998 116 E CA 0.092 56.552 56.400 0.100 0.000 0.851 116 E CB -0.173 29.590 29.700 0.104 0.000 0.795 116 E HN 0.567 nan 8.360 nan 0.000 0.492 117 F N 2.511 122.470 119.950 0.014 0.000 2.705 117 F HA 0.085 4.616 4.527 0.007 0.000 0.355 117 F C 0.500 176.322 175.800 0.038 0.000 1.172 117 F CA -0.385 57.624 58.000 0.015 0.000 1.332 117 F CB -0.620 38.365 39.000 -0.025 0.000 1.621 117 F HN -0.196 nan 8.300 nan 0.000 0.605 118 T N -0.260 114.233 114.554 -0.102 0.000 2.813 118 T HA 0.193 4.548 4.350 0.007 0.000 0.297 118 T C -1.476 173.102 174.700 -0.203 0.000 1.036 118 T CA -1.466 60.576 62.100 -0.097 0.000 1.044 118 T CB 1.292 70.133 68.868 -0.045 0.000 0.993 118 T HN 0.086 nan 8.240 nan 0.000 0.535 119 P HA -0.045 nan 4.420 nan 0.000 0.216 119 P C 1.570 178.800 177.300 -0.117 0.000 1.153 119 P CA 1.650 64.691 63.100 -0.098 0.000 0.858 119 P CB -0.277 31.392 31.700 -0.051 0.000 0.789 120 A N -0.958 121.807 122.820 -0.090 0.000 1.968 120 A HA -0.092 4.232 4.320 0.007 0.000 0.217 120 A C 2.278 179.816 177.584 -0.077 0.000 1.169 120 A CA 1.367 53.361 52.037 -0.071 0.000 0.638 120 A CB -1.498 17.474 19.000 -0.046 0.000 0.812 120 A HN 0.037 nan 8.150 nan 0.000 0.446 121 V N -0.668 119.180 119.914 -0.111 0.000 2.453 121 V HA -0.238 3.886 4.120 0.007 0.000 0.247 121 V C 2.338 178.350 176.094 -0.136 0.000 1.048 121 V CA 2.050 64.287 62.300 -0.104 0.000 1.049 121 V CB -0.975 30.797 31.823 -0.085 0.000 0.672 121 V HN 0.853 nan 8.190 nan 0.000 0.457 122 H N 0.337 119.124 119.070 -0.471 0.000 2.321 122 H HA -0.178 4.382 4.556 0.007 0.000 0.300 122 H C 2.273 177.515 175.328 -0.143 0.000 1.087 122 H CA 1.433 57.161 56.048 -0.533 0.000 1.319 122 H CB 0.116 29.455 29.762 -0.704 0.000 1.379 122 H HN 0.413 nan 8.280 nan 0.000 0.501 123 A N 0.122 122.918 122.820 -0.040 0.000 1.883 123 A HA -0.182 4.142 4.320 0.007 0.000 0.217 123 A C 2.599 180.202 177.584 0.031 0.000 1.186 123 A CA 1.855 53.864 52.037 -0.048 0.000 0.624 123 A CB -0.841 18.111 19.000 -0.079 0.000 0.822 123 A HN 0.488 nan 8.150 nan 0.000 0.444 124 S N -0.311 115.408 115.700 0.032 0.000 2.356 124 S HA -0.079 4.396 4.470 0.007 0.000 0.223 124 S C 1.864 176.541 174.600 0.128 0.000 1.032 124 S CA 1.406 59.640 58.200 0.057 0.000 1.005 124 S CB -0.464 62.748 63.200 0.020 0.000 0.867 124 S HN 0.490 nan 8.310 nan 0.000 0.449 125 L N 1.065 122.381 121.223 0.156 0.000 2.042 125 L HA -0.192 4.152 4.340 0.007 0.000 0.210 125 L C 2.344 179.393 176.870 0.297 0.000 1.076 125 L CA 1.497 56.491 54.840 0.257 0.000 0.749 125 L CB -0.521 41.708 42.059 0.283 0.000 0.893 125 L HN 0.290 nan 8.230 nan 0.000 0.432 126 D N -0.011 120.537 120.400 0.247 0.000 2.097 126 D HA -0.203 4.442 4.640 0.007 0.000 0.195 126 D C 2.190 178.574 176.300 0.139 0.000 0.989 126 D CA 1.370 55.493 54.000 0.205 0.000 0.827 126 D CB 0.148 41.068 40.800 0.201 0.000 0.966 126 D HN 0.077 nan 8.370 nan 0.000 0.456 127 K N -0.881 119.595 120.400 0.126 0.000 2.063 127 K HA -0.150 4.174 4.320 0.007 0.000 0.208 127 K C 2.061 178.724 176.600 0.104 0.000 1.048 127 K CA 1.013 57.354 56.287 0.090 0.000 0.928 127 K CB -0.337 32.211 32.500 0.080 0.000 0.713 127 K HN 0.205 nan 8.250 nan 0.000 0.442 128 F N 1.725 121.678 119.950 0.006 0.000 2.075 128 F HA -0.163 4.368 4.527 0.006 0.000 0.297 128 F C 1.732 177.516 175.800 -0.026 0.000 1.113 128 F CA 1.368 59.359 58.000 -0.015 0.000 1.218 128 F CB -0.297 38.694 39.000 -0.014 0.000 0.984 128 F HN -0.113 nan 8.300 nan 0.000 0.472 129 L N -0.060 121.096 121.223 -0.112 0.000 2.093 129 L HA -0.163 4.181 4.340 0.007 0.000 0.208 129 L C 2.797 179.558 176.870 -0.182 0.000 1.085 129 L CA 1.013 55.724 54.840 -0.214 0.000 0.755 129 L CB -1.212 40.849 42.059 0.003 0.000 0.904 129 L HN 0.289 nan 8.230 nan 0.000 0.435 130 A N -0.065 122.699 122.820 -0.092 0.000 1.883 130 A HA -0.210 4.115 4.320 0.007 0.000 0.217 130 A C 2.501 179.993 177.584 -0.153 0.000 1.186 130 A CA 2.219 54.202 52.037 -0.090 0.000 0.624 130 A CB -0.688 18.288 19.000 -0.040 0.000 0.822 130 A HN 0.424 nan 8.150 nan 0.000 0.444 131 S N -0.227 115.374 115.700 -0.165 0.000 2.382 131 S HA -0.121 4.353 4.470 0.007 0.000 0.228 131 S C 1.807 176.252 174.600 -0.258 0.000 1.027 131 S CA 1.367 59.461 58.200 -0.177 0.000 0.991 131 S CB -0.592 62.538 63.200 -0.117 0.000 0.823 131 S HN 0.320 nan 8.310 nan 0.000 0.469 132 V N 1.845 121.528 119.914 -0.384 0.000 2.407 132 V HA -0.149 3.976 4.120 0.007 0.000 0.248 132 V C 2.483 178.385 176.094 -0.320 0.000 1.055 132 V CA 1.848 63.908 62.300 -0.399 0.000 1.049 132 V CB -0.898 30.582 31.823 -0.571 0.000 0.662 132 V HN 0.443 nan 8.190 nan 0.000 0.455 133 S N -0.478 115.045 115.700 -0.295 0.000 2.368 133 S HA -0.182 4.293 4.470 0.007 0.000 0.224 133 S C 2.106 176.415 174.600 -0.485 0.000 1.029 133 S CA 1.860 59.837 58.200 -0.372 0.000 0.988 133 S CB -0.339 62.737 63.200 -0.207 0.000 0.838 133 S HN 0.673 nan 8.310 nan 0.000 0.462 134 T N 2.038 116.395 114.554 -0.330 0.000 2.708 134 T HA -0.054 4.300 4.350 0.007 0.000 0.266 134 T C 1.946 176.477 174.700 -0.281 0.000 1.037 134 T CA 1.218 63.148 62.100 -0.283 0.000 1.146 134 T CB -0.403 68.352 68.868 -0.187 0.000 0.865 134 T HN 0.169 nan 8.240 nan 0.000 0.435 135 V N 1.650 121.414 119.914 -0.251 0.000 2.295 135 V HA -0.101 4.024 4.120 0.007 0.000 0.246 135 V C 2.451 178.404 176.094 -0.235 0.000 1.049 135 V CA 1.453 63.632 62.300 -0.203 0.000 1.024 135 V CB -0.623 31.101 31.823 -0.164 0.000 0.648 135 V HN 0.461 nan 8.190 nan 0.000 0.447 136 L N 0.561 121.579 121.223 -0.342 0.000 2.362 136 L HA -0.078 4.267 4.340 0.007 0.000 0.219 136 L C 2.153 178.775 176.870 -0.414 0.000 1.134 136 L CA 1.832 56.445 54.840 -0.378 0.000 0.807 136 L CB -0.718 41.040 42.059 -0.501 0.000 0.927 136 L HN 0.611 nan 8.230 nan 0.000 0.447 137 T N -5.585 108.624 114.554 -0.574 0.000 3.129 137 T HA 0.052 4.406 4.350 0.007 0.000 0.267 137 T C 1.646 176.149 174.700 -0.328 0.000 1.018 137 T CA 0.348 62.022 62.100 -0.712 0.000 0.903 137 T CB 0.223 68.423 68.868 -1.113 0.000 1.067 137 T HN 0.263 nan 8.240 nan 0.000 0.549 138 S N 1.954 117.545 115.700 -0.181 0.000 2.428 138 S HA 0.046 4.520 4.470 0.007 0.000 0.230 138 S C 1.496 176.097 174.600 0.002 0.000 1.014 138 S CA 0.248 58.394 58.200 -0.091 0.000 0.957 138 S CB -0.443 62.703 63.200 -0.091 0.000 0.784 138 S HN 0.550 nan 8.310 nan 0.000 0.499 139 K N -0.161 120.272 120.400 0.055 0.000 2.493 139 K HA 0.303 4.627 4.320 0.007 0.000 0.207 139 K C 0.350 177.016 176.600 0.109 0.000 1.033 139 K CA -0.247 56.078 56.287 0.064 0.000 1.161 139 K CB -0.057 32.435 32.500 -0.014 0.000 0.873 139 K HN 0.414 nan 8.250 nan 0.000 0.491 140 Y N 1.782 122.042 120.300 -0.066 0.000 2.224 140 Y HA -0.215 4.338 4.550 0.006 0.000 0.289 140 Y C 1.131 177.045 175.900 0.023 0.000 1.146 140 Y CA 0.768 58.848 58.100 -0.033 0.000 1.182 140 Y CB 0.370 38.805 38.460 -0.041 0.000 0.983 140 Y HN 0.153 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.595 120.500 0.159 0.000 2.786 141 R HA 0.000 4.344 4.340 0.007 0.000 0.208 141 R CA 0.000 56.161 56.100 0.102 0.000 0.921 141 R CB 0.000 30.354 30.300 0.089 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535