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 1y0t_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 0.016 0.000 1.182 1 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 L N 4.828 126.069 121.223 0.030 0.000 2.418 2 L HA 0.402 4.746 4.340 0.007 0.000 0.274 2 L C 1.037 177.921 176.870 0.023 0.000 1.135 2 L CA 0.405 55.270 54.840 0.041 0.000 0.870 2 L CB 1.284 43.388 42.059 0.074 0.000 1.154 2 L HN 0.860 nan 8.230 nan 0.000 0.462 3 S N 3.580 119.289 115.700 0.016 0.000 2.655 3 S HA 0.360 4.834 4.470 0.007 0.000 0.265 3 S C -1.854 172.748 174.600 0.005 0.000 1.240 3 S CA -1.183 57.021 58.200 0.007 0.000 0.986 3 S CB 1.200 64.401 63.200 0.003 0.000 0.985 3 S HN 0.389 nan 8.310 nan 0.000 0.562 4 P HA 0.062 nan 4.420 nan 0.000 0.217 4 P C 1.503 178.799 177.300 -0.008 0.000 1.150 4 P CA 1.635 64.733 63.100 -0.004 0.000 0.832 4 P CB -0.258 31.439 31.700 -0.004 0.000 0.787 5 A N 0.069 122.885 122.820 -0.007 0.000 1.902 5 A HA -0.224 4.100 4.320 0.007 0.000 0.217 5 A C 2.048 179.624 177.584 -0.012 0.000 1.181 5 A CA 2.019 54.051 52.037 -0.009 0.000 0.623 5 A CB -1.463 17.532 19.000 -0.009 0.000 0.818 5 A HN 0.076 nan 8.150 nan 0.000 0.443 6 D N -0.020 120.376 120.400 -0.007 0.000 2.092 6 D HA -0.151 4.493 4.640 0.007 0.000 0.193 6 D C 1.939 178.223 176.300 -0.027 0.000 0.994 6 D CA 1.576 55.574 54.000 -0.004 0.000 0.828 6 D CB -0.313 40.497 40.800 0.017 0.000 0.963 6 D HN 0.512 nan 8.370 nan 0.000 0.450 7 K N 0.062 120.448 120.400 -0.023 0.000 2.103 7 K HA -0.087 4.237 4.320 0.007 0.000 0.207 7 K C 2.184 178.748 176.600 -0.061 0.000 1.048 7 K CA 1.170 57.428 56.287 -0.048 0.000 0.930 7 K CB -0.235 32.250 32.500 -0.025 0.000 0.716 7 K HN 0.088 nan 8.250 nan 0.000 0.444 8 T N 1.442 115.974 114.554 -0.036 0.000 2.701 8 T HA -0.093 4.261 4.350 0.007 0.000 0.263 8 T C 1.596 176.280 174.700 -0.028 0.000 1.040 8 T CA 1.314 63.397 62.100 -0.028 0.000 1.147 8 T CB -0.282 68.576 68.868 -0.017 0.000 0.865 8 T HN 0.186 nan 8.240 nan 0.000 0.426 9 N N 1.030 119.713 118.700 -0.027 0.000 2.036 9 N HA -0.098 4.646 4.740 0.007 0.000 0.195 9 N C 1.963 177.460 175.510 -0.022 0.000 1.037 9 N CA 0.906 53.945 53.050 -0.019 0.000 0.855 9 N CB -0.988 37.488 38.487 -0.018 0.000 1.033 9 N HN 0.175 nan 8.380 nan 0.000 0.423 10 V N 1.459 121.327 119.914 -0.077 0.000 2.255 10 V HA -0.229 3.895 4.120 0.007 0.000 0.247 10 V C 2.181 178.222 176.094 -0.088 0.000 1.051 10 V CA 1.620 63.823 62.300 -0.162 0.000 1.018 10 V CB -0.404 31.151 31.823 -0.447 0.000 0.641 10 V HN 0.343 nan 8.190 nan 0.000 0.445 11 K N -0.038 120.309 120.400 -0.088 0.000 2.103 11 K HA -0.157 4.168 4.320 0.007 0.000 0.207 11 K C 2.264 178.891 176.600 0.044 0.000 1.048 11 K CA 1.429 57.706 56.287 -0.016 0.000 0.930 11 K CB -0.415 32.065 32.500 -0.032 0.000 0.716 11 K HN 0.500 nan 8.250 nan 0.000 0.444 12 A N 1.711 124.548 122.820 0.027 0.000 1.835 12 A HA -0.154 4.171 4.320 0.007 0.000 0.215 12 A C 2.434 180.057 177.584 0.065 0.000 1.199 12 A CA 1.991 54.050 52.037 0.037 0.000 0.615 12 A CB -1.047 17.968 19.000 0.023 0.000 0.838 12 A HN 0.322 nan 8.150 nan 0.000 0.444 13 A N -1.731 121.142 122.820 0.088 0.000 1.892 13 A HA -0.258 4.066 4.320 0.007 0.000 0.218 13 A C 2.180 179.855 177.584 0.152 0.000 1.188 13 A CA 1.643 53.758 52.037 0.130 0.000 0.631 13 A CB -1.049 18.054 19.000 0.173 0.000 0.822 13 A HN 0.841 nan 8.150 nan 0.000 0.447 14 W N 0.541 121.839 121.300 -0.004 0.000 2.425 14 W HA -0.088 4.578 4.660 0.009 0.000 0.277 14 W C 2.136 178.657 176.519 0.004 0.000 1.231 14 W CA 1.185 58.532 57.345 0.002 0.000 1.248 14 W CB -0.342 29.092 29.460 -0.043 0.000 1.117 14 W HN 0.423 nan 8.180 nan 0.000 0.568 15 G N 0.889 109.743 108.800 0.091 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 1.594 176.465 174.900 -0.048 0.000 1.154 15 G CA 0.732 45.844 45.100 0.021 0.000 0.767 15 G HN 0.057 nan 8.290 nan 0.000 0.552 16 K N 0.313 120.689 120.400 -0.040 0.000 2.217 16 K HA 0.078 4.402 4.320 0.007 0.000 0.202 16 K C 2.592 179.138 176.600 -0.091 0.000 1.051 16 K CA 0.346 56.613 56.287 -0.035 0.000 0.952 16 K CB -0.493 32.014 32.500 0.013 0.000 0.736 16 K HN 0.283 nan 8.250 nan 0.000 0.453 17 V N 0.901 120.671 119.914 -0.240 0.000 2.255 17 V HA -0.234 3.890 4.120 0.007 0.000 0.247 17 V C 1.861 177.730 176.094 -0.376 0.000 1.051 17 V CA 1.943 63.991 62.300 -0.421 0.000 1.018 17 V CB -1.238 29.998 31.823 -0.977 0.000 0.641 17 V HN 0.596 nan 8.190 nan 0.000 0.445 18 G N 0.117 108.704 108.800 -0.354 0.000 2.672 18 G HA2 -0.364 3.600 3.960 0.007 0.000 0.324 18 G HA3 -0.364 3.600 3.960 0.007 0.000 0.324 18 G C 1.066 175.770 174.900 -0.328 0.000 1.286 18 G CA 0.787 45.730 45.100 -0.262 0.000 1.004 18 G HN 1.297 nan 8.290 nan 0.000 0.548 19 A N -0.640 121.953 122.820 -0.378 0.000 2.248 19 A HA 0.174 4.499 4.320 0.007 0.000 0.210 19 A C 1.638 178.867 177.584 -0.593 0.000 1.174 19 A CA 1.918 53.694 52.037 -0.435 0.000 0.750 19 A CB -0.512 18.244 19.000 -0.407 0.000 0.780 19 A HN 0.707 nan 8.150 nan 0.000 0.478 20 H N -1.459 117.338 119.070 -0.456 0.000 2.622 20 H HA 0.291 4.851 4.556 0.007 0.000 0.269 20 H C 2.267 177.065 175.328 -0.884 0.000 0.977 20 H CA 0.604 56.227 56.048 -0.710 0.000 1.179 20 H CB -0.090 29.020 29.762 -1.086 0.000 1.458 20 H HN 0.531 nan 8.280 nan 0.000 0.531 21 A N 1.313 123.794 122.820 -0.564 0.000 1.927 21 A HA -0.190 4.134 4.320 0.007 0.000 0.220 21 A C 2.747 180.255 177.584 -0.127 0.000 1.185 21 A CA 1.877 53.691 52.037 -0.372 0.000 0.639 21 A CB -1.208 17.696 19.000 -0.161 0.000 0.820 21 A HN 0.458 nan 8.150 nan 0.000 0.451 22 G N -0.377 108.360 108.800 -0.105 0.000 2.446 22 G HA2 -0.236 3.728 3.960 0.007 0.000 0.217 22 G HA3 -0.236 3.728 3.960 0.007 0.000 0.217 22 G C 1.396 176.296 174.900 -0.001 0.000 1.168 22 G CA 1.044 46.128 45.100 -0.027 0.000 0.771 22 G HN 0.722 nan 8.290 nan 0.000 0.551 23 E N -0.340 119.837 120.200 -0.037 0.000 2.106 23 E HA -0.114 4.240 4.350 0.007 0.000 0.192 23 E C 2.242 178.953 176.600 0.186 0.000 0.984 23 E CA 0.893 57.326 56.400 0.055 0.000 0.806 23 E CB -0.220 29.523 29.700 0.071 0.000 0.750 23 E HN 0.510 nan 8.360 nan 0.000 0.458 24 Y N 0.864 121.108 120.300 -0.093 0.000 2.263 24 Y HA 0.026 4.580 4.550 0.007 0.000 0.292 24 Y C 2.569 178.466 175.900 -0.005 0.000 1.130 24 Y CA 0.735 58.774 58.100 -0.102 0.000 1.179 24 Y CB -1.284 37.080 38.460 -0.160 0.000 0.998 24 Y HN 0.061 nan 8.280 nan 0.000 0.532 25 G N 0.107 109.015 108.800 0.179 0.000 2.453 25 G HA2 -0.234 3.731 3.960 0.007 0.000 0.215 25 G HA3 -0.234 3.731 3.960 0.007 0.000 0.215 25 G C 2.015 176.963 174.900 0.080 0.000 1.201 25 G CA 1.563 46.738 45.100 0.125 0.000 0.784 25 G HN 0.433 nan 8.290 nan 0.000 0.545 26 A N 0.622 123.491 122.820 0.082 0.000 1.917 26 A HA -0.129 4.195 4.320 0.007 0.000 0.219 26 A C 2.197 179.824 177.584 0.072 0.000 1.182 26 A CA 2.230 54.314 52.037 0.079 0.000 0.633 26 A CB -0.542 18.502 19.000 0.072 0.000 0.819 26 A HN 0.530 nan 8.150 nan 0.000 0.448 27 E N -0.360 119.891 120.200 0.085 0.000 2.106 27 E HA -0.073 4.282 4.350 0.007 0.000 0.192 27 E C 2.114 178.729 176.600 0.024 0.000 0.984 27 E CA 0.893 57.336 56.400 0.072 0.000 0.806 27 E CB -0.247 29.501 29.700 0.079 0.000 0.750 27 E HN 0.545 nan 8.360 nan 0.000 0.458 28 A N 0.940 123.770 122.820 0.016 0.000 1.933 28 A HA -0.131 4.194 4.320 0.007 0.000 0.218 28 A C 2.151 179.670 177.584 -0.108 0.000 1.175 28 A CA 0.972 52.996 52.037 -0.021 0.000 0.628 28 A CB -0.525 18.486 19.000 0.019 0.000 0.814 28 A HN 0.289 nan 8.150 nan 0.000 0.444 29 L N -0.967 120.162 121.223 -0.156 0.000 2.027 29 L HA -0.178 4.166 4.340 0.007 0.000 0.206 29 L C 2.673 179.214 176.870 -0.550 0.000 1.074 29 L CA 1.754 56.320 54.840 -0.457 0.000 0.745 29 L CB -0.517 41.359 42.059 -0.305 0.000 0.898 29 L HN 0.556 nan 8.230 nan 0.000 0.433 30 E N 0.535 120.652 120.200 -0.137 0.000 2.085 30 E HA -0.256 4.098 4.350 0.007 0.000 0.194 30 E C 2.325 178.931 176.600 0.010 0.000 0.994 30 E CA 1.308 57.742 56.400 0.056 0.000 0.801 30 E CB 0.104 29.895 29.700 0.152 0.000 0.743 30 E HN 0.400 nan 8.360 nan 0.000 0.453 31 R N -0.155 120.323 120.500 -0.037 0.000 2.115 31 R HA -0.064 4.280 4.340 0.007 0.000 0.230 31 R C 2.496 178.790 176.300 -0.011 0.000 1.111 31 R CA 1.348 57.434 56.100 -0.024 0.000 0.976 31 R CB -0.273 30.010 30.300 -0.028 0.000 0.870 31 R HN 0.319 nan 8.270 nan 0.000 0.445 32 M N 0.118 119.675 119.600 -0.072 0.000 2.132 32 M HA -0.124 4.360 4.480 0.007 0.000 0.263 32 M C 1.263 177.616 176.300 0.087 0.000 1.065 32 M CA 1.690 57.013 55.300 0.038 0.000 1.122 32 M CB 0.035 32.545 32.600 -0.150 0.000 1.365 32 M HN 0.014 nan 8.290 nan 0.000 0.411 33 F N 0.741 120.738 119.950 0.079 0.000 2.134 33 F HA -0.183 4.348 4.527 0.006 0.000 0.299 33 F C 2.124 177.944 175.800 0.034 0.000 1.097 33 F CA 1.265 59.294 58.000 0.049 0.000 1.264 33 F CB -1.145 37.858 39.000 0.004 0.000 1.001 33 F HN 0.144 nan 8.300 nan 0.000 0.479 34 L N -1.329 119.996 121.223 0.170 0.000 2.095 34 L HA -0.132 4.213 4.340 0.007 0.000 0.204 34 L C 2.354 179.185 176.870 -0.064 0.000 1.080 34 L CA 1.163 56.034 54.840 0.052 0.000 0.759 34 L CB -0.650 41.426 42.059 0.029 0.000 0.914 34 L HN 0.020 nan 8.230 nan 0.000 0.439 35 S N -0.772 114.814 115.700 -0.189 0.000 2.425 35 S HA 0.055 4.530 4.470 0.007 0.000 0.225 35 S C 0.356 174.508 174.600 -0.748 0.000 1.024 35 S CA 0.710 58.563 58.200 -0.577 0.000 0.951 35 S CB 0.042 62.675 63.200 -0.945 0.000 0.796 35 S HN 0.205 nan 8.310 nan 0.000 0.498 36 F N 1.463 121.464 119.950 0.086 0.000 2.660 36 F HA 0.371 4.903 4.527 0.008 0.000 0.352 36 F C -2.104 173.775 175.800 0.132 0.000 1.257 36 F CA -2.184 55.871 58.000 0.092 0.000 1.200 36 F CB 1.222 40.272 39.000 0.082 0.000 1.473 36 F HN -0.050 nan 8.300 nan 0.000 0.561 37 P HA -0.160 nan 4.420 nan 0.000 0.225 37 P C 1.573 178.988 177.300 0.192 0.000 1.148 37 P CA 1.418 64.630 63.100 0.186 0.000 0.779 37 P CB -0.173 31.590 31.700 0.106 0.000 0.780 38 T N -2.832 111.844 114.554 0.203 0.000 2.962 38 T HA -0.122 4.232 4.350 0.007 0.000 0.270 38 T C 1.721 176.562 174.700 0.235 0.000 1.088 38 T CA 1.866 64.070 62.100 0.173 0.000 1.127 38 T CB -1.712 67.248 68.868 0.153 0.000 0.883 38 T HN 0.256 nan 8.240 nan 0.000 0.493 39 T N 0.016 114.769 114.554 0.333 0.000 2.995 39 T HA 0.062 4.417 4.350 0.007 0.000 0.269 39 T C 1.766 176.806 174.700 0.566 0.000 1.091 39 T CA 0.526 62.906 62.100 0.467 0.000 1.128 39 T CB -0.441 68.667 68.868 0.400 0.000 0.891 39 T HN 0.473 nan 8.240 nan 0.000 0.492 40 K N 1.428 122.055 120.400 0.378 0.000 2.362 40 K HA -0.054 4.270 4.320 0.007 0.000 0.200 40 K C 2.612 179.305 176.600 0.155 0.000 1.046 40 K CA 1.486 57.897 56.287 0.206 0.000 0.952 40 K CB -0.524 31.984 32.500 0.013 0.000 0.753 40 K HN 0.682 nan 8.250 nan 0.000 0.466 41 T N -1.447 113.145 114.554 0.064 0.000 2.897 41 T HA -0.187 4.167 4.350 0.007 0.000 0.271 41 T C 1.462 175.998 174.700 -0.274 0.000 1.084 41 T CA 1.023 63.030 62.100 -0.155 0.000 1.123 41 T CB -0.342 68.356 68.868 -0.282 0.000 0.865 41 T HN 0.219 nan 8.240 nan 0.000 0.496 42 Y N -0.133 120.196 120.300 0.048 0.000 2.466 42 Y HA 0.434 4.989 4.550 0.008 0.000 0.272 42 Y C 0.464 176.081 175.900 -0.472 0.000 1.169 42 Y CA -0.884 57.084 58.100 -0.219 0.000 1.285 42 Y CB 0.129 38.376 38.460 -0.355 0.000 1.078 42 Y HN 0.252 nan 8.280 nan 0.000 0.523 43 F N -0.188 119.747 119.950 -0.025 0.000 2.749 43 F HA 0.328 4.860 4.527 0.007 0.000 0.380 43 F C -1.670 174.080 175.800 -0.083 0.000 1.365 43 F CA -2.207 55.655 58.000 -0.231 0.000 1.186 43 F CB 0.402 39.060 39.000 -0.570 0.000 1.080 43 F HN -0.127 nan 8.300 nan 0.000 0.513 44 P HA -0.233 nan 4.420 nan 0.000 0.217 44 P C 1.167 178.596 177.300 0.215 0.000 1.148 44 P CA 1.804 64.990 63.100 0.143 0.000 0.828 44 P CB -0.163 31.585 31.700 0.080 0.000 0.783 45 H N -2.648 116.487 119.070 0.109 0.000 2.547 45 H HA 0.240 4.800 4.556 0.007 0.000 0.266 45 H C 0.488 176.022 175.328 0.344 0.000 0.988 45 H CA -0.610 55.545 56.048 0.178 0.000 1.147 45 H CB -1.300 28.566 29.762 0.173 0.000 1.365 45 H HN 0.157 nan 8.280 nan 0.000 0.589 46 F N 1.146 120.956 119.950 -0.233 0.000 2.440 46 F HA 0.213 4.744 4.527 0.006 0.000 0.328 46 F C 0.254 175.978 175.800 -0.128 0.000 1.070 46 F CA -1.410 56.456 58.000 -0.223 0.000 1.011 46 F CB 1.586 40.442 39.000 -0.239 0.000 1.226 46 F HN -0.013 nan 8.300 nan 0.000 0.491 47 D N 2.588 122.989 120.400 0.001 0.000 2.396 47 D HA 0.212 4.856 4.640 0.007 0.000 0.225 47 D C 0.106 176.390 176.300 -0.026 0.000 1.121 47 D CA -0.049 53.935 54.000 -0.026 0.000 0.853 47 D CB 0.627 41.396 40.800 -0.053 0.000 1.043 47 D HN 0.412 nan 8.370 nan 0.000 0.500 48 L N 2.587 123.778 121.223 -0.054 0.000 2.629 48 L HA 0.107 4.451 4.340 0.007 0.000 0.230 48 L C 0.991 177.850 176.870 -0.018 0.000 1.151 48 L CA -0.290 54.481 54.840 -0.116 0.000 0.924 48 L CB -0.639 41.214 42.059 -0.343 0.000 1.137 48 L HN 0.330 nan 8.230 nan 0.000 0.457 49 S N -1.673 114.028 115.700 0.002 0.000 2.579 49 S HA 0.021 4.495 4.470 0.007 0.000 0.275 49 S C 0.057 174.698 174.600 0.068 0.000 1.345 49 S CA -0.522 57.702 58.200 0.040 0.000 1.031 49 S CB 0.583 63.796 63.200 0.022 0.000 0.892 49 S HN 0.337 nan 8.310 nan 0.000 0.529 50 H N 1.323 120.412 119.070 0.032 0.000 3.070 50 H HA 0.372 4.933 4.556 0.007 0.000 0.313 50 H C 1.566 176.912 175.328 0.030 0.000 0.997 50 H CA 1.483 57.555 56.048 0.041 0.000 1.438 50 H CB -0.356 29.425 29.762 0.033 0.000 1.455 50 H HN 1.240 nan 8.280 nan 0.000 0.575 51 G N 3.461 111.886 108.800 -0.625 0.000 2.143 51 G HA2 -0.310 3.654 3.960 0.007 0.000 0.249 51 G HA3 -0.310 3.654 3.960 0.007 0.000 0.249 51 G C 0.325 175.114 174.900 -0.186 0.000 0.981 51 G CA 0.414 45.234 45.100 -0.466 0.000 0.665 51 G HN 1.109 nan 8.290 nan 0.000 0.528 52 S N -0.259 115.372 115.700 -0.116 0.000 2.549 52 S HA 0.614 5.089 4.470 0.007 0.000 0.286 52 S C 1.707 176.257 174.600 -0.083 0.000 1.314 52 S CA 0.590 58.741 58.200 -0.082 0.000 1.062 52 S CB 1.754 64.914 63.200 -0.066 0.000 0.865 52 S HN 1.739 nan 8.310 nan 0.000 0.498 53 A N 2.763 125.528 122.820 -0.092 0.000 2.015 53 A HA -0.072 4.252 4.320 0.007 0.000 0.219 53 A C 2.301 179.812 177.584 -0.120 0.000 1.163 53 A CA 1.293 53.279 52.037 -0.085 0.000 0.646 53 A CB -0.721 18.235 19.000 -0.074 0.000 0.806 53 A HN 0.941 nan 8.150 nan 0.000 0.448 54 Q N -0.644 119.023 119.800 -0.221 0.000 2.079 54 Q HA -0.098 4.246 4.340 0.007 0.000 0.200 54 Q C 2.110 177.947 176.000 -0.271 0.000 0.974 54 Q CA 1.622 57.143 55.803 -0.470 0.000 0.840 54 Q CB -0.189 27.997 28.738 -0.920 0.000 0.898 54 Q HN 0.510 nan 8.270 nan 0.000 0.430 55 V N 1.029 120.904 119.914 -0.065 0.000 2.358 55 V HA -0.243 3.882 4.120 0.007 0.000 0.246 55 V C 2.034 178.222 176.094 0.158 0.000 1.047 55 V CA 1.629 64.043 62.300 0.191 0.000 1.035 55 V CB -0.373 31.578 31.823 0.213 0.000 0.658 55 V HN 0.276 nan 8.190 nan 0.000 0.452 56 K N 0.274 120.708 120.400 0.057 0.000 2.009 56 K HA -0.136 4.189 4.320 0.007 0.000 0.210 56 K C 2.280 178.919 176.600 0.065 0.000 1.049 56 K CA 1.609 57.922 56.287 0.044 0.000 0.929 56 K CB -0.754 31.746 32.500 0.000 0.000 0.714 56 K HN 0.542 nan 8.250 nan 0.000 0.440 57 G N 0.347 109.181 108.800 0.056 0.000 2.446 57 G HA2 -0.320 3.644 3.960 0.007 0.000 0.217 57 G HA3 -0.320 3.644 3.960 0.007 0.000 0.217 57 G C 1.336 176.328 174.900 0.152 0.000 1.168 57 G CA 1.425 46.570 45.100 0.075 0.000 0.771 57 G HN 0.375 nan 8.290 nan 0.000 0.551 58 H N 0.779 119.942 119.070 0.156 0.000 2.387 58 H HA 0.026 4.586 4.556 0.006 0.000 0.299 58 H C 2.660 178.106 175.328 0.196 0.000 1.090 58 H CA 1.777 57.985 56.048 0.266 0.000 1.332 58 H CB -0.544 29.528 29.762 0.517 0.000 1.386 58 H HN 0.237 nan 8.280 nan 0.000 0.516 59 G N 0.525 109.382 108.800 0.094 0.000 2.418 59 G HA2 -0.297 3.667 3.960 0.007 0.000 0.217 59 G HA3 -0.297 3.667 3.960 0.007 0.000 0.217 59 G C 1.733 176.641 174.900 0.013 0.000 1.158 59 G CA 0.745 45.863 45.100 0.030 0.000 0.771 59 G HN 0.397 nan 8.290 nan 0.000 0.545 60 K N 0.422 120.841 120.400 0.031 0.000 2.002 60 K HA -0.107 4.217 4.320 0.007 0.000 0.209 60 K C 2.553 179.172 176.600 0.031 0.000 1.048 60 K CA 1.523 57.830 56.287 0.033 0.000 0.930 60 K CB -0.211 32.310 32.500 0.034 0.000 0.714 60 K HN 0.146 nan 8.250 nan 0.000 0.438 61 K N 0.193 120.603 120.400 0.016 0.000 2.034 61 K HA -0.170 4.154 4.320 0.007 0.000 0.214 61 K C 1.996 178.591 176.600 -0.009 0.000 1.051 61 K CA 1.865 58.164 56.287 0.019 0.000 0.931 61 K CB -0.218 32.308 32.500 0.043 0.000 0.715 61 K HN -0.008 nan 8.250 nan 0.000 0.446 62 V N 0.683 120.536 119.914 -0.102 0.000 2.295 62 V HA -0.268 3.856 4.120 0.007 0.000 0.246 62 V C 2.231 178.356 176.094 0.051 0.000 1.049 62 V CA 1.996 64.264 62.300 -0.052 0.000 1.024 62 V CB -0.780 30.966 31.823 -0.128 0.000 0.648 62 V HN 0.438 nan 8.190 nan 0.000 0.447 63 A N 0.149 123.029 122.820 0.100 0.000 1.883 63 A HA -0.303 4.021 4.320 0.007 0.000 0.217 63 A C 1.977 179.701 177.584 0.233 0.000 1.186 63 A CA 2.304 54.487 52.037 0.243 0.000 0.624 63 A CB -0.814 18.314 19.000 0.212 0.000 0.822 63 A HN 0.536 nan 8.150 nan 0.000 0.444 64 D N -0.057 120.430 120.400 0.145 0.000 2.133 64 D HA -0.099 4.545 4.640 0.007 0.000 0.195 64 D C 2.191 178.550 176.300 0.098 0.000 0.997 64 D CA 1.723 55.798 54.000 0.124 0.000 0.840 64 D CB -0.442 40.409 40.800 0.085 0.000 0.947 64 D HN 0.449 nan 8.370 nan 0.000 0.452 65 A N 0.253 123.113 122.820 0.067 0.000 1.930 65 A HA -0.093 4.231 4.320 0.007 0.000 0.217 65 A C 2.346 179.930 177.584 0.000 0.000 1.175 65 A CA 0.780 52.838 52.037 0.035 0.000 0.627 65 A CB -0.643 18.378 19.000 0.034 0.000 0.815 65 A HN 0.217 nan 8.150 nan 0.000 0.443 66 L N -0.913 120.292 121.223 -0.030 0.000 2.056 66 L HA -0.158 4.187 4.340 0.007 0.000 0.207 66 L C 2.812 179.525 176.870 -0.261 0.000 1.078 66 L CA 1.742 56.472 54.840 -0.184 0.000 0.749 66 L CB -0.977 40.885 42.059 -0.329 0.000 0.901 66 L HN 0.344 nan 8.230 nan 0.000 0.433 67 T N -0.393 114.096 114.554 -0.108 0.000 2.635 67 T HA -0.251 4.104 4.350 0.007 0.000 0.267 67 T C 1.666 176.400 174.700 0.056 0.000 1.040 67 T CA 2.106 64.228 62.100 0.036 0.000 1.156 67 T CB -0.387 68.650 68.868 0.283 0.000 0.863 67 T HN 0.313 nan 8.240 nan 0.000 0.430 68 N N 1.080 119.837 118.700 0.096 0.000 2.205 68 N HA -0.063 4.682 4.740 0.007 0.000 0.186 68 N C 1.758 177.402 175.510 0.222 0.000 1.015 68 N CA 1.382 54.532 53.050 0.167 0.000 0.862 68 N CB -0.320 38.219 38.487 0.086 0.000 0.986 68 N HN 0.382 nan 8.380 nan 0.000 0.429 69 A N -0.363 122.524 122.820 0.112 0.000 1.929 69 A HA 0.014 4.339 4.320 0.007 0.000 0.216 69 A C 2.351 180.063 177.584 0.213 0.000 1.176 69 A CA 1.192 53.320 52.037 0.152 0.000 0.628 69 A CB -0.668 18.381 19.000 0.083 0.000 0.816 69 A HN 0.171 nan 8.150 nan 0.000 0.444 70 V N 0.049 120.013 119.914 0.082 0.000 2.343 70 V HA -0.248 3.877 4.120 0.007 0.000 0.247 70 V C 3.062 179.134 176.094 -0.037 0.000 1.051 70 V CA 1.897 64.135 62.300 -0.103 0.000 1.036 70 V CB -1.227 30.412 31.823 -0.306 0.000 0.654 70 V HN 0.594 nan 8.190 nan 0.000 0.451 71 A N -0.387 122.434 122.820 0.001 0.000 1.940 71 A HA -0.220 4.104 4.320 0.007 0.000 0.219 71 A C 1.572 178.980 177.584 -0.294 0.000 1.176 71 A CA 1.961 53.935 52.037 -0.106 0.000 0.631 71 A CB -0.598 18.365 19.000 -0.061 0.000 0.814 71 A HN 0.759 nan 8.150 nan 0.000 0.446 72 H N -1.848 117.235 119.070 0.021 0.000 2.490 72 H HA 0.361 4.924 4.556 0.012 0.000 0.285 72 H C 1.009 176.359 175.328 0.037 0.000 1.127 72 H CA -0.005 56.057 56.048 0.024 0.000 0.993 72 H CB 0.181 29.955 29.762 0.020 0.000 1.653 72 H HN 0.125 nan 8.280 nan 0.000 0.557 73 V N 0.179 120.153 119.914 0.099 0.000 2.568 73 V HA -0.240 3.884 4.120 0.007 0.000 0.253 73 V C 1.301 177.447 176.094 0.087 0.000 1.072 73 V CA 2.089 64.457 62.300 0.114 0.000 1.084 73 V CB 0.038 31.886 31.823 0.042 0.000 0.676 73 V HN 0.578 nan 8.190 nan 0.000 0.469 74 D N -0.710 119.726 120.400 0.060 0.000 2.323 74 D HA -0.010 4.635 4.640 0.007 0.000 0.209 74 D C 0.790 177.123 176.300 0.055 0.000 0.973 74 D CA 0.973 54.999 54.000 0.045 0.000 0.874 74 D CB 0.208 41.022 40.800 0.023 0.000 0.930 74 D HN 0.517 nan 8.370 nan 0.000 0.521 75 D N -0.420 120.031 120.400 0.085 0.000 2.992 75 D HA 0.147 4.791 4.640 0.007 0.000 0.372 75 D C 1.435 177.775 176.300 0.067 0.000 1.374 75 D CA -0.110 53.935 54.000 0.075 0.000 0.769 75 D CB 0.062 40.922 40.800 0.100 0.000 1.215 75 D HN -0.167 nan 8.370 nan 0.000 0.473 76 M N 0.124 119.756 119.600 0.053 0.000 2.073 76 M HA -0.083 4.401 4.480 0.007 0.000 0.258 76 M C -0.774 175.513 176.300 -0.022 0.000 1.070 76 M CA 1.896 57.208 55.300 0.019 0.000 1.103 76 M CB -1.210 31.389 32.600 -0.002 0.000 1.321 76 M HN 0.113 nan 8.290 nan 0.000 0.405 77 P HA -0.142 nan 4.420 nan 0.000 0.216 77 P C 0.636 177.918 177.300 -0.030 0.000 1.153 77 P CA 1.560 64.640 63.100 -0.034 0.000 0.858 77 P CB -0.175 31.510 31.700 -0.025 0.000 0.789 78 N N -1.210 117.478 118.700 -0.020 0.000 2.251 78 N HA -0.005 4.740 4.740 0.007 0.000 0.181 78 N C 1.741 177.215 175.510 -0.060 0.000 1.019 78 N CA 1.025 54.059 53.050 -0.025 0.000 0.862 78 N CB -0.686 37.797 38.487 -0.007 0.000 0.992 78 N HN -0.052 nan 8.380 nan 0.000 0.429 79 A N 0.164 122.932 122.820 -0.087 0.000 2.019 79 A HA -0.018 4.306 4.320 0.007 0.000 0.219 79 A C 1.374 178.881 177.584 -0.129 0.000 1.164 79 A CA 1.069 52.986 52.037 -0.201 0.000 0.644 79 A CB -0.382 18.438 19.000 -0.301 0.000 0.805 79 A HN 0.273 nan 8.150 nan 0.000 0.449 80 L N 0.111 121.289 121.223 -0.076 0.000 2.910 80 L HA 0.083 4.427 4.340 0.007 0.000 0.252 80 L C 2.141 178.992 176.870 -0.031 0.000 1.195 80 L CA 0.483 55.291 54.840 -0.053 0.000 1.003 80 L CB 0.026 42.046 42.059 -0.065 0.000 1.328 80 L HN 0.456 nan 8.230 nan 0.000 0.540 81 S N 1.280 116.963 115.700 -0.028 0.000 2.369 81 S HA -0.333 4.141 4.470 0.007 0.000 0.225 81 S C 2.220 176.826 174.600 0.010 0.000 1.043 81 S CA 1.484 59.678 58.200 -0.010 0.000 1.074 81 S CB -0.397 62.799 63.200 -0.006 0.000 0.962 81 S HN 0.411 nan 8.310 nan 0.000 0.433 82 A N 1.693 124.521 122.820 0.015 0.000 1.892 82 A HA 0.018 4.342 4.320 0.007 0.000 0.218 82 A C 2.360 179.980 177.584 0.060 0.000 1.188 82 A CA 1.815 53.873 52.037 0.034 0.000 0.631 82 A CB -1.026 17.991 19.000 0.028 0.000 0.822 82 A HN 0.511 nan 8.150 nan 0.000 0.447 83 L N 0.027 121.292 121.223 0.071 0.000 2.093 83 L HA -0.126 4.218 4.340 0.007 0.000 0.208 83 L C 2.811 179.796 176.870 0.193 0.000 1.085 83 L CA 2.033 56.965 54.840 0.153 0.000 0.755 83 L CB -0.328 41.800 42.059 0.115 0.000 0.904 83 L HN 0.357 nan 8.230 nan 0.000 0.435 84 S N -0.850 114.891 115.700 0.070 0.000 2.383 84 S HA -0.169 4.305 4.470 0.007 0.000 0.227 84 S C 1.535 176.139 174.600 0.008 0.000 1.026 84 S CA 1.142 59.361 58.200 0.032 0.000 0.981 84 S CB -0.339 62.846 63.200 -0.024 0.000 0.818 84 S HN 0.440 nan 8.310 nan 0.000 0.472 85 D N 1.525 121.923 120.400 -0.003 0.000 2.077 85 D HA -0.059 4.585 4.640 0.007 0.000 0.193 85 D C 2.002 178.256 176.300 -0.076 0.000 0.989 85 D CA 0.737 54.705 54.000 -0.052 0.000 0.831 85 D CB -0.678 40.158 40.800 0.060 0.000 0.979 85 D HN 0.207 nan 8.370 nan 0.000 0.449 86 L N 0.822 122.055 121.223 0.017 0.000 2.010 86 L HA -0.271 4.073 4.340 0.007 0.000 0.219 86 L C 2.128 178.938 176.870 -0.099 0.000 1.077 86 L CA 2.086 56.913 54.840 -0.023 0.000 0.773 86 L CB -0.927 41.127 42.059 -0.007 0.000 0.892 86 L HN 0.129 nan 8.230 nan 0.000 0.436 87 H N -0.649 118.418 119.070 -0.004 0.000 2.321 87 H HA -0.003 4.556 4.556 0.005 0.000 0.300 87 H C 2.151 177.380 175.328 -0.165 0.000 1.087 87 H CA 1.748 57.827 56.048 0.051 0.000 1.319 87 H CB -0.496 29.432 29.762 0.276 0.000 1.379 87 H HN 0.545 nan 8.280 nan 0.000 0.501 88 A N 0.250 122.934 122.820 -0.226 0.000 1.930 88 A HA -0.154 4.171 4.320 0.007 0.000 0.217 88 A C 1.411 178.640 177.584 -0.592 0.000 1.175 88 A CA 1.693 53.297 52.037 -0.722 0.000 0.627 88 A CB -0.167 18.430 19.000 -0.671 0.000 0.815 88 A HN 0.473 nan 8.150 nan 0.000 0.443 89 H N -1.942 117.032 119.070 -0.160 0.000 2.750 89 H HA 0.218 4.775 4.556 0.003 0.000 0.263 89 H C 1.686 176.950 175.328 -0.107 0.000 0.964 89 H CA 1.090 57.064 56.048 -0.123 0.000 1.205 89 H CB 0.346 30.064 29.762 -0.073 0.000 1.454 89 H HN 0.574 nan 8.280 nan 0.000 0.503 90 K N 0.784 121.167 120.400 -0.028 0.000 2.344 90 K HA 0.136 4.460 4.320 0.007 0.000 0.229 90 K C 1.865 178.408 176.600 -0.095 0.000 1.112 90 K CA 0.012 56.267 56.287 -0.054 0.000 0.850 90 K CB 0.221 32.687 32.500 -0.056 0.000 1.311 90 K HN -0.031 nan 8.250 nan 0.000 0.448 91 L N 1.123 122.259 121.223 -0.144 0.000 2.017 91 L HA -0.044 4.300 4.340 0.007 0.000 0.208 91 L C 0.691 177.524 176.870 -0.062 0.000 1.073 91 L CA 1.150 55.900 54.840 -0.151 0.000 0.745 91 L CB -0.495 41.382 42.059 -0.303 0.000 0.894 91 L HN 0.350 nan 8.230 nan 0.000 0.432 92 R N -0.451 119.999 120.500 -0.084 0.000 3.333 92 R HA -0.141 4.203 4.340 0.007 0.000 0.256 92 R C -0.571 175.816 176.300 0.144 0.000 1.010 92 R CA -0.151 55.904 56.100 -0.076 0.000 0.680 92 R CB -2.031 28.221 30.300 -0.080 0.000 1.102 92 R HN 0.121 nan 8.270 nan 0.000 0.440 93 V N 0.917 120.936 119.914 0.174 0.000 2.655 93 V HA -0.027 4.097 4.120 0.007 0.000 0.300 93 V C 1.266 177.517 176.094 0.262 0.000 1.044 93 V CA 0.018 62.271 62.300 -0.080 0.000 1.095 93 V CB 1.016 32.623 31.823 -0.360 0.000 0.952 93 V HN 0.216 nan 8.190 nan 0.000 0.485 94 D N 5.887 126.418 120.400 0.218 0.000 2.455 94 D HA 0.060 4.704 4.640 0.007 0.000 0.241 94 D C -1.573 174.851 176.300 0.207 0.000 1.138 94 D CA -1.282 52.878 54.000 0.268 0.000 0.877 94 D CB 1.897 42.845 40.800 0.247 0.000 1.187 94 D HN 0.264 nan 8.370 nan 0.000 0.451 95 P HA -0.164 nan 4.420 nan 0.000 0.217 95 P C 1.486 178.871 177.300 0.142 0.000 1.148 95 P CA 0.595 63.743 63.100 0.079 0.000 0.834 95 P CB 0.291 31.904 31.700 -0.144 0.000 0.783 96 V N -0.558 119.405 119.914 0.082 0.000 2.594 96 V HA -0.254 3.870 4.120 0.007 0.000 0.253 96 V C 1.702 177.803 176.094 0.012 0.000 1.069 96 V CA 2.037 64.359 62.300 0.037 0.000 1.082 96 V CB -1.506 30.335 31.823 0.029 0.000 0.680 96 V HN 0.189 nan 8.190 nan 0.000 0.469 97 N N -0.175 118.528 118.700 0.004 0.000 2.381 97 N HA -0.069 4.675 4.740 0.007 0.000 0.182 97 N C 1.537 176.936 175.510 -0.185 0.000 1.025 97 N CA 0.999 53.978 53.050 -0.119 0.000 0.888 97 N CB -0.295 38.068 38.487 -0.206 0.000 0.965 97 N HN 0.457 nan 8.380 nan 0.000 0.438 98 F N 1.442 121.320 119.950 -0.120 0.000 2.186 98 F HA -0.058 4.473 4.527 0.006 0.000 0.299 98 F C 1.949 177.682 175.800 -0.112 0.000 1.090 98 F CA 0.933 58.858 58.000 -0.125 0.000 1.307 98 F CB -0.084 38.815 39.000 -0.168 0.000 1.019 98 F HN -0.020 nan 8.300 nan 0.000 0.489 99 K N 0.323 120.748 120.400 0.042 0.000 2.147 99 K HA -0.110 4.214 4.320 0.007 0.000 0.205 99 K C 1.878 178.426 176.600 -0.086 0.000 1.049 99 K CA 1.202 57.477 56.287 -0.021 0.000 0.936 99 K CB -0.378 32.092 32.500 -0.050 0.000 0.722 99 K HN 0.330 nan 8.250 nan 0.000 0.446 100 L N 0.826 121.930 121.223 -0.197 0.000 2.072 100 L HA -0.089 4.255 4.340 0.007 0.000 0.205 100 L C 2.461 179.259 176.870 -0.119 0.000 1.079 100 L CA 0.755 55.373 54.840 -0.371 0.000 0.752 100 L CB -0.469 41.212 42.059 -0.630 0.000 0.906 100 L HN 0.174 nan 8.230 nan 0.000 0.436 101 L N -0.551 120.621 121.223 -0.085 0.000 2.056 101 L HA -0.181 4.163 4.340 0.007 0.000 0.207 101 L C 2.707 179.591 176.870 0.022 0.000 1.078 101 L CA 1.246 56.064 54.840 -0.037 0.000 0.749 101 L CB -0.073 41.942 42.059 -0.073 0.000 0.901 101 L HN 0.268 nan 8.230 nan 0.000 0.433 102 S N -1.053 114.669 115.700 0.037 0.000 2.353 102 S HA -0.299 4.175 4.470 0.007 0.000 0.222 102 S C 1.787 176.457 174.600 0.116 0.000 1.035 102 S CA 1.720 59.964 58.200 0.074 0.000 1.025 102 S CB -0.463 62.777 63.200 0.066 0.000 0.902 102 S HN 0.637 nan 8.310 nan 0.000 0.440 103 H N 0.471 119.560 119.070 0.033 0.000 2.319 103 H HA -0.100 4.460 4.556 0.007 0.000 0.299 103 H C 2.095 177.472 175.328 0.081 0.000 1.092 103 H CA 1.975 58.065 56.048 0.069 0.000 1.302 103 H CB -0.727 29.072 29.762 0.061 0.000 1.373 103 H HN 0.380 nan 8.280 nan 0.000 0.497 104 C N 0.041 119.346 119.300 0.009 0.000 2.419 104 C HA -0.040 4.424 4.460 0.007 0.000 0.283 104 C C 2.690 177.638 174.990 -0.069 0.000 1.373 104 C CA 0.475 59.463 59.018 -0.051 0.000 1.781 104 C CB -1.164 26.616 27.740 0.067 0.000 1.886 104 C HN 0.550 nan 8.230 nan 0.000 0.520 105 L N 0.104 121.321 121.223 -0.009 0.000 2.095 105 L HA 0.056 4.401 4.340 0.007 0.000 0.204 105 L C 2.292 179.173 176.870 0.018 0.000 1.080 105 L CA 1.561 56.431 54.840 0.050 0.000 0.759 105 L CB -0.921 41.208 42.059 0.117 0.000 0.914 105 L HN 0.285 nan 8.230 nan 0.000 0.439 106 L N -1.921 119.294 121.223 -0.014 0.000 1.976 106 L HA -0.227 4.118 4.340 0.007 0.000 0.209 106 L C 2.453 179.127 176.870 -0.326 0.000 1.071 106 L CA 1.098 55.903 54.840 -0.059 0.000 0.746 106 L CB -0.750 41.330 42.059 0.036 0.000 0.890 106 L HN 0.026 nan 8.230 nan 0.000 0.432 107 V N -0.187 119.522 119.914 -0.341 0.000 2.278 107 V HA -0.368 3.756 4.120 0.007 0.000 0.251 107 V C 2.572 178.464 176.094 -0.337 0.000 1.062 107 V CA 2.572 64.647 62.300 -0.374 0.000 1.038 107 V CB -0.977 30.632 31.823 -0.358 0.000 0.646 107 V HN 0.534 nan 8.190 nan 0.000 0.447 108 T N 0.062 114.478 114.554 -0.230 0.000 2.746 108 T HA -0.109 4.245 4.350 0.007 0.000 0.267 108 T C 1.855 176.426 174.700 -0.215 0.000 1.039 108 T CA 1.497 63.494 62.100 -0.172 0.000 1.142 108 T CB -0.256 68.561 68.868 -0.086 0.000 0.866 108 T HN 0.309 nan 8.240 nan 0.000 0.444 109 L N 0.674 121.764 121.223 -0.221 0.000 2.027 109 L HA -0.043 4.301 4.340 0.007 0.000 0.206 109 L C 3.128 179.765 176.870 -0.387 0.000 1.074 109 L CA 1.152 55.881 54.840 -0.186 0.000 0.745 109 L CB -0.790 41.288 42.059 0.031 0.000 0.898 109 L HN 0.244 nan 8.230 nan 0.000 0.433 110 A N 0.346 122.663 122.820 -0.838 0.000 1.892 110 A HA -0.269 4.056 4.320 0.007 0.000 0.218 110 A C 2.438 179.720 177.584 -0.505 0.000 1.188 110 A CA 2.106 53.495 52.037 -1.080 0.000 0.631 110 A CB -0.795 17.389 19.000 -1.361 0.000 0.822 110 A HN 0.435 nan 8.150 nan 0.000 0.447 111 A N -2.424 120.117 122.820 -0.465 0.000 2.121 111 A HA -0.081 4.243 4.320 0.007 0.000 0.218 111 A C 1.880 179.123 177.584 -0.569 0.000 1.154 111 A CA 1.436 53.193 52.037 -0.467 0.000 0.679 111 A CB -0.561 18.129 19.000 -0.517 0.000 0.795 111 A HN 0.707 nan 8.150 nan 0.000 0.458 112 H N -1.911 116.956 119.070 -0.338 0.000 2.855 112 H HA 0.331 4.891 4.556 0.008 0.000 0.259 112 H C 0.026 175.258 175.328 -0.160 0.000 0.972 112 H CA 0.273 56.134 56.048 -0.312 0.000 1.213 112 H CB 0.521 29.903 29.762 -0.634 0.000 1.451 112 H HN 0.297 nan 8.280 nan 0.000 0.484 113 L N 3.152 124.361 121.223 -0.023 0.000 2.839 113 L HA 0.188 4.532 4.340 0.007 0.000 0.259 113 L C -1.658 175.249 176.870 0.062 0.000 1.369 113 L CA -1.287 53.580 54.840 0.044 0.000 0.845 113 L CB 1.272 43.391 42.059 0.099 0.000 1.181 113 L HN -0.045 nan 8.230 nan 0.000 0.529 114 P HA -0.288 nan 4.420 nan 0.000 0.213 114 P C 1.549 178.898 177.300 0.083 0.000 1.176 114 P CA 1.999 65.121 63.100 0.037 0.000 0.919 114 P CB 0.399 32.095 31.700 -0.007 0.000 0.791 115 A N 0.121 122.975 122.820 0.058 0.000 1.917 115 A HA -0.231 4.094 4.320 0.007 0.000 0.219 115 A C 2.106 179.734 177.584 0.073 0.000 1.182 115 A CA 2.283 54.353 52.037 0.055 0.000 0.633 115 A CB -1.332 17.691 19.000 0.038 0.000 0.819 115 A HN 0.197 nan 8.150 nan 0.000 0.448 116 E N -1.526 118.731 120.200 0.095 0.000 2.285 116 E HA 0.051 4.405 4.350 0.007 0.000 0.194 116 E C 0.543 177.229 176.600 0.143 0.000 0.997 116 E CA 0.139 56.602 56.400 0.104 0.000 0.845 116 E CB -0.192 29.573 29.700 0.108 0.000 0.782 116 E HN 0.568 nan 8.360 nan 0.000 0.491 117 F N 2.510 122.471 119.950 0.018 0.000 2.705 117 F HA 0.088 4.619 4.527 0.006 0.000 0.355 117 F C 0.483 176.308 175.800 0.042 0.000 1.172 117 F CA -0.402 57.610 58.000 0.020 0.000 1.332 117 F CB -0.624 38.364 39.000 -0.020 0.000 1.621 117 F HN -0.193 nan 8.300 nan 0.000 0.605 118 T N -0.297 114.197 114.554 -0.100 0.000 2.813 118 T HA 0.209 4.563 4.350 0.007 0.000 0.297 118 T C -1.486 173.093 174.700 -0.202 0.000 1.036 118 T CA -1.493 60.550 62.100 -0.095 0.000 1.044 118 T CB 1.281 70.124 68.868 -0.043 0.000 0.993 118 T HN 0.079 nan 8.240 nan 0.000 0.535 119 P HA -0.049 nan 4.420 nan 0.000 0.216 119 P C 1.597 178.825 177.300 -0.120 0.000 1.153 119 P CA 1.656 64.696 63.100 -0.099 0.000 0.858 119 P CB -0.293 31.377 31.700 -0.051 0.000 0.789 120 A N -0.880 121.886 122.820 -0.091 0.000 1.929 120 A HA -0.108 4.216 4.320 0.007 0.000 0.216 120 A C 2.284 179.821 177.584 -0.078 0.000 1.176 120 A CA 1.489 53.482 52.037 -0.072 0.000 0.628 120 A CB -1.555 17.417 19.000 -0.047 0.000 0.816 120 A HN 0.037 nan 8.150 nan 0.000 0.444 121 V N -0.558 119.290 119.914 -0.110 0.000 2.453 121 V HA -0.255 3.870 4.120 0.007 0.000 0.247 121 V C 2.357 178.368 176.094 -0.139 0.000 1.048 121 V CA 2.103 64.340 62.300 -0.105 0.000 1.049 121 V CB -1.048 30.723 31.823 -0.087 0.000 0.672 121 V HN 0.854 nan 8.190 nan 0.000 0.457 122 H N 0.413 119.196 119.070 -0.478 0.000 2.321 122 H HA -0.184 4.376 4.556 0.007 0.000 0.300 122 H C 2.281 177.523 175.328 -0.145 0.000 1.087 122 H CA 1.471 57.195 56.048 -0.541 0.000 1.319 122 H CB 0.090 29.419 29.762 -0.722 0.000 1.379 122 H HN 0.405 nan 8.280 nan 0.000 0.501 123 A N 0.224 123.018 122.820 -0.044 0.000 1.883 123 A HA -0.192 4.132 4.320 0.007 0.000 0.217 123 A C 2.594 180.196 177.584 0.030 0.000 1.186 123 A CA 1.917 53.924 52.037 -0.050 0.000 0.624 123 A CB -0.830 18.117 19.000 -0.087 0.000 0.822 123 A HN 0.515 nan 8.150 nan 0.000 0.444 124 S N -0.148 115.571 115.700 0.032 0.000 2.348 124 S HA -0.088 4.386 4.470 0.007 0.000 0.221 124 S C 1.861 176.540 174.600 0.131 0.000 1.033 124 S CA 1.439 59.674 58.200 0.058 0.000 1.010 124 S CB -0.505 62.707 63.200 0.020 0.000 0.891 124 S HN 0.488 nan 8.310 nan 0.000 0.442 125 L N 1.160 122.477 121.223 0.156 0.000 2.042 125 L HA -0.194 4.150 4.340 0.007 0.000 0.210 125 L C 2.399 179.446 176.870 0.295 0.000 1.076 125 L CA 1.496 56.492 54.840 0.259 0.000 0.749 125 L CB -0.565 41.663 42.059 0.282 0.000 0.893 125 L HN 0.285 nan 8.230 nan 0.000 0.432 126 D N 0.088 120.634 120.400 0.245 0.000 2.084 126 D HA -0.203 4.442 4.640 0.007 0.000 0.194 126 D C 2.186 178.567 176.300 0.135 0.000 0.990 126 D CA 1.398 55.520 54.000 0.203 0.000 0.826 126 D CB 0.137 41.058 40.800 0.201 0.000 0.971 126 D HN 0.079 nan 8.370 nan 0.000 0.453 127 K N -0.904 119.570 120.400 0.123 0.000 2.063 127 K HA -0.151 4.174 4.320 0.007 0.000 0.208 127 K C 2.074 178.733 176.600 0.099 0.000 1.048 127 K CA 1.000 57.339 56.287 0.086 0.000 0.928 127 K CB -0.339 32.208 32.500 0.078 0.000 0.713 127 K HN 0.208 nan 8.250 nan 0.000 0.442 128 F N 1.667 121.620 119.950 0.004 0.000 2.102 128 F HA -0.151 4.379 4.527 0.006 0.000 0.298 128 F C 1.717 177.501 175.800 -0.028 0.000 1.105 128 F CA 1.326 59.316 58.000 -0.016 0.000 1.239 128 F CB -0.251 38.740 39.000 -0.016 0.000 0.991 128 F HN -0.115 nan 8.300 nan 0.000 0.474 129 L N -0.089 121.063 121.223 -0.119 0.000 2.093 129 L HA -0.146 4.199 4.340 0.007 0.000 0.208 129 L C 2.805 179.562 176.870 -0.190 0.000 1.085 129 L CA 1.025 55.734 54.840 -0.218 0.000 0.755 129 L CB -1.175 40.885 42.059 0.001 0.000 0.904 129 L HN 0.267 nan 8.230 nan 0.000 0.435 130 A N -0.360 122.401 122.820 -0.098 0.000 1.883 130 A HA -0.214 4.110 4.320 0.007 0.000 0.217 130 A C 2.509 179.998 177.584 -0.158 0.000 1.186 130 A CA 2.228 54.208 52.037 -0.096 0.000 0.624 130 A CB -0.675 18.298 19.000 -0.045 0.000 0.822 130 A HN 0.390 nan 8.150 nan 0.000 0.444 131 S N -0.433 115.164 115.700 -0.172 0.000 2.368 131 S HA -0.129 4.345 4.470 0.007 0.000 0.225 131 S C 1.860 176.303 174.600 -0.262 0.000 1.030 131 S CA 1.385 59.475 58.200 -0.182 0.000 0.999 131 S CB -0.522 62.602 63.200 -0.125 0.000 0.844 131 S HN 0.332 nan 8.310 nan 0.000 0.459 132 V N 1.667 121.347 119.914 -0.390 0.000 2.407 132 V HA -0.161 3.963 4.120 0.007 0.000 0.248 132 V C 2.437 178.334 176.094 -0.328 0.000 1.055 132 V CA 1.835 63.892 62.300 -0.405 0.000 1.049 132 V CB -0.825 30.652 31.823 -0.577 0.000 0.662 132 V HN 0.429 nan 8.190 nan 0.000 0.455 133 S N -0.556 114.961 115.700 -0.306 0.000 2.368 133 S HA -0.184 4.290 4.470 0.007 0.000 0.224 133 S C 2.098 176.402 174.600 -0.494 0.000 1.029 133 S CA 1.872 59.840 58.200 -0.387 0.000 0.988 133 S CB -0.351 62.716 63.200 -0.221 0.000 0.838 133 S HN 0.678 nan 8.310 nan 0.000 0.462 134 T N 2.089 116.442 114.554 -0.335 0.000 2.708 134 T HA -0.062 4.292 4.350 0.007 0.000 0.266 134 T C 1.941 176.470 174.700 -0.285 0.000 1.037 134 T CA 1.246 63.174 62.100 -0.288 0.000 1.146 134 T CB -0.422 68.332 68.868 -0.189 0.000 0.865 134 T HN 0.171 nan 8.240 nan 0.000 0.435 135 V N 1.641 121.401 119.914 -0.257 0.000 2.295 135 V HA -0.103 4.021 4.120 0.007 0.000 0.246 135 V C 2.484 178.433 176.094 -0.240 0.000 1.049 135 V CA 1.436 63.612 62.300 -0.207 0.000 1.024 135 V CB -0.641 31.081 31.823 -0.168 0.000 0.648 135 V HN 0.459 nan 8.190 nan 0.000 0.447 136 L N 0.638 121.651 121.223 -0.350 0.000 2.275 136 L HA -0.099 4.246 4.340 0.007 0.000 0.215 136 L C 2.147 178.767 176.870 -0.417 0.000 1.119 136 L CA 1.948 56.551 54.840 -0.395 0.000 0.790 136 L CB -0.747 40.998 42.059 -0.524 0.000 0.919 136 L HN 0.632 nan 8.230 nan 0.000 0.443 137 T N -5.762 108.449 114.554 -0.571 0.000 3.129 137 T HA 0.056 4.411 4.350 0.007 0.000 0.267 137 T C 1.616 176.137 174.700 -0.298 0.000 1.018 137 T CA 0.345 62.038 62.100 -0.679 0.000 0.903 137 T CB 0.243 68.444 68.868 -1.112 0.000 1.067 137 T HN 0.262 nan 8.240 nan 0.000 0.549 138 S N 1.976 117.575 115.700 -0.169 0.000 2.428 138 S HA 0.044 4.518 4.470 0.007 0.000 0.230 138 S C 1.506 176.110 174.600 0.006 0.000 1.014 138 S CA 0.263 58.412 58.200 -0.085 0.000 0.957 138 S CB -0.440 62.707 63.200 -0.087 0.000 0.784 138 S HN 0.543 nan 8.310 nan 0.000 0.499 139 K N -0.163 120.271 120.400 0.056 0.000 2.493 139 K HA 0.306 4.631 4.320 0.007 0.000 0.207 139 K C 0.399 177.058 176.600 0.099 0.000 1.033 139 K CA -0.243 56.080 56.287 0.060 0.000 1.161 139 K CB -0.072 32.416 32.500 -0.021 0.000 0.873 139 K HN 0.408 nan 8.250 nan 0.000 0.491 140 Y N 1.759 122.018 120.300 -0.067 0.000 2.224 140 Y HA -0.223 4.330 4.550 0.006 0.000 0.289 140 Y C 1.087 177.000 175.900 0.020 0.000 1.146 140 Y CA 0.804 58.883 58.100 -0.035 0.000 1.182 140 Y CB 0.354 38.790 38.460 -0.041 0.000 0.983 140 Y HN 0.148 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.593 120.500 0.154 0.000 2.786 141 R HA 0.000 4.344 4.340 0.007 0.000 0.208 141 R CA 0.000 56.159 56.100 0.099 0.000 0.921 141 R CB 0.000 30.353 30.300 0.089 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535