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 1a0z_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.101 176.094 0.012 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 2 L N 3.914 125.152 121.223 0.025 0.000 2.360 2 L HA 0.527 4.867 4.340 0.000 0.000 0.276 2 L C 1.067 177.950 176.870 0.022 0.000 1.121 2 L CA 0.182 55.044 54.840 0.037 0.000 0.845 2 L CB 1.422 43.523 42.059 0.069 0.000 1.143 2 L HN 0.925 nan 8.230 nan 0.000 0.452 3 S N 3.150 118.859 115.700 0.015 0.000 2.655 3 S HA 0.373 4.843 4.470 0.000 0.000 0.265 3 S C -1.881 172.722 174.600 0.006 0.000 1.240 3 S CA -1.200 57.005 58.200 0.007 0.000 0.986 3 S CB 1.108 64.310 63.200 0.003 0.000 0.985 3 S HN 0.391 nan 8.310 nan 0.000 0.562 4 P HA 0.012 nan 4.420 nan 0.000 0.217 4 P C 1.543 178.840 177.300 -0.005 0.000 1.150 4 P CA 1.776 64.874 63.100 -0.002 0.000 0.832 4 P CB -0.312 31.386 31.700 -0.002 0.000 0.787 5 A N 0.044 122.862 122.820 -0.004 0.000 1.902 5 A HA -0.225 4.095 4.320 0.000 0.000 0.217 5 A C 2.033 179.612 177.584 -0.008 0.000 1.181 5 A CA 2.034 54.067 52.037 -0.007 0.000 0.623 5 A CB -1.405 17.592 19.000 -0.006 0.000 0.818 5 A HN 0.094 nan 8.150 nan 0.000 0.443 6 D N 0.135 120.534 120.400 -0.002 0.000 2.097 6 D HA -0.141 4.499 4.640 0.000 0.000 0.195 6 D C 1.946 178.234 176.300 -0.019 0.000 0.989 6 D CA 1.544 55.545 54.000 0.002 0.000 0.827 6 D CB -0.313 40.502 40.800 0.025 0.000 0.966 6 D HN 0.547 nan 8.370 nan 0.000 0.456 7 K N 0.376 120.765 120.400 -0.019 0.000 2.063 7 K HA -0.098 4.222 4.320 0.000 0.000 0.208 7 K C 2.189 178.752 176.600 -0.062 0.000 1.048 7 K CA 1.080 57.338 56.287 -0.049 0.000 0.928 7 K CB -0.582 31.901 32.500 -0.028 0.000 0.713 7 K HN 0.056 nan 8.250 nan 0.000 0.442 8 T N 1.968 116.501 114.554 -0.035 0.000 2.652 8 T HA -0.125 4.225 4.350 0.000 0.000 0.267 8 T C 1.680 176.365 174.700 -0.024 0.000 1.039 8 T CA 1.693 63.777 62.100 -0.026 0.000 1.153 8 T CB -0.313 68.546 68.868 -0.015 0.000 0.863 8 T HN 0.227 nan 8.240 nan 0.000 0.428 9 N N 0.860 119.546 118.700 -0.022 0.000 2.043 9 N HA -0.085 4.655 4.740 0.000 0.000 0.193 9 N C 1.975 177.475 175.510 -0.017 0.000 1.037 9 N CA 0.890 53.932 53.050 -0.012 0.000 0.851 9 N CB -0.988 37.493 38.487 -0.010 0.000 1.027 9 N HN 0.197 nan 8.380 nan 0.000 0.422 10 V N 1.675 121.545 119.914 -0.074 0.000 2.295 10 V HA -0.210 3.911 4.120 0.000 0.000 0.246 10 V C 2.185 178.232 176.094 -0.078 0.000 1.049 10 V CA 1.517 63.724 62.300 -0.155 0.000 1.024 10 V CB -0.403 31.137 31.823 -0.472 0.000 0.648 10 V HN 0.337 nan 8.190 nan 0.000 0.447 11 K N 0.177 120.528 120.400 -0.083 0.000 2.103 11 K HA -0.180 4.140 4.320 0.000 0.000 0.207 11 K C 2.292 178.919 176.600 0.044 0.000 1.048 11 K CA 1.550 57.826 56.287 -0.018 0.000 0.930 11 K CB -0.418 32.061 32.500 -0.035 0.000 0.716 11 K HN 0.498 nan 8.250 nan 0.000 0.444 12 A N 1.507 124.345 122.820 0.029 0.000 1.873 12 A HA -0.087 4.233 4.320 0.000 0.000 0.215 12 A C 2.384 180.007 177.584 0.065 0.000 1.186 12 A CA 1.828 53.889 52.037 0.039 0.000 0.616 12 A CB -0.627 18.388 19.000 0.024 0.000 0.823 12 A HN 0.330 nan 8.150 nan 0.000 0.442 13 A N -1.941 120.937 122.820 0.096 0.000 1.929 13 A HA -0.128 4.193 4.320 0.000 0.000 0.216 13 A C 2.111 179.782 177.584 0.145 0.000 1.176 13 A CA 1.156 53.273 52.037 0.133 0.000 0.628 13 A CB -0.779 18.330 19.000 0.181 0.000 0.816 13 A HN 0.816 nan 8.150 nan 0.000 0.444 14 W N 0.848 122.147 121.300 -0.003 0.000 2.467 14 W HA -0.078 4.582 4.660 0.000 0.000 0.275 14 W C 1.979 178.501 176.519 0.005 0.000 1.239 14 W CA 1.118 58.464 57.345 0.002 0.000 1.266 14 W CB -0.199 29.226 29.460 -0.058 0.000 1.112 14 W HN 0.408 nan 8.180 nan 0.000 0.576 15 G N 1.038 109.874 108.800 0.060 0.000 2.421 15 G HA2 -0.275 3.685 3.960 0.000 0.000 0.216 15 G HA3 -0.275 3.685 3.960 0.000 0.000 0.216 15 G C 1.541 176.404 174.900 -0.062 0.000 1.171 15 G CA 0.763 45.864 45.100 0.002 0.000 0.775 15 G HN 0.018 nan 8.290 nan 0.000 0.543 16 K N 0.490 120.864 120.400 -0.044 0.000 2.211 16 K HA 0.061 4.381 4.320 0.000 0.000 0.203 16 K C 2.553 179.114 176.600 -0.066 0.000 1.050 16 K CA 0.395 56.665 56.287 -0.029 0.000 0.945 16 K CB -0.725 31.785 32.500 0.017 0.000 0.732 16 K HN 0.313 nan 8.250 nan 0.000 0.451 17 V N 0.668 120.464 119.914 -0.196 0.000 2.307 17 V HA -0.162 3.958 4.120 0.000 0.000 0.245 17 V C 1.925 177.802 176.094 -0.361 0.000 1.045 17 V CA 1.723 63.821 62.300 -0.336 0.000 1.024 17 V CB -1.287 30.051 31.823 -0.808 0.000 0.651 17 V HN 0.526 nan 8.190 nan 0.000 0.449 18 G N 0.521 109.100 108.800 -0.368 0.000 2.685 18 G HA2 -0.409 3.551 3.960 0.000 0.000 0.329 18 G HA3 -0.409 3.551 3.960 0.000 0.000 0.329 18 G C 1.238 175.946 174.900 -0.320 0.000 1.271 18 G CA 1.168 46.104 45.100 -0.273 0.000 1.003 18 G HN 1.149 nan 8.290 nan 0.000 0.549 19 A N -1.148 121.473 122.820 -0.332 0.000 2.172 19 A HA 0.169 4.489 4.320 0.000 0.000 0.216 19 A C 1.852 179.111 177.584 -0.542 0.000 1.154 19 A CA 2.131 53.935 52.037 -0.389 0.000 0.701 19 A CB -0.469 18.294 19.000 -0.395 0.000 0.789 19 A HN 0.798 nan 8.150 nan 0.000 0.465 20 H N -1.128 117.665 119.070 -0.461 0.000 2.539 20 H HA 0.357 4.913 4.556 0.000 0.000 0.267 20 H C 2.195 176.982 175.328 -0.902 0.000 0.982 20 H CA 0.339 55.950 56.048 -0.728 0.000 1.146 20 H CB 0.152 29.235 29.762 -1.132 0.000 1.382 20 H HN 0.527 nan 8.280 nan 0.000 0.577 21 A N 0.738 123.231 122.820 -0.545 0.000 1.870 21 A HA -0.269 4.051 4.320 0.000 0.000 0.219 21 A C 2.699 180.192 177.584 -0.152 0.000 1.224 21 A CA 2.045 53.866 52.037 -0.361 0.000 0.650 21 A CB -1.402 17.506 19.000 -0.153 0.000 0.836 21 A HN 0.536 nan 8.150 nan 0.000 0.454 22 G N -1.023 107.713 108.800 -0.106 0.000 2.442 22 G HA2 -0.281 3.679 3.960 0.000 0.000 0.219 22 G HA3 -0.281 3.679 3.960 0.000 0.000 0.219 22 G C 1.511 176.400 174.900 -0.018 0.000 1.141 22 G CA 1.235 46.316 45.100 -0.033 0.000 0.763 22 G HN 0.728 nan 8.290 nan 0.000 0.554 23 E N -0.720 119.439 120.200 -0.069 0.000 2.072 23 E HA -0.123 4.227 4.350 0.000 0.000 0.190 23 E C 2.079 178.763 176.600 0.139 0.000 0.982 23 E CA 0.561 56.968 56.400 0.012 0.000 0.803 23 E CB -0.155 29.540 29.700 -0.008 0.000 0.755 23 E HN 0.466 nan 8.360 nan 0.000 0.453 24 Y N 0.406 120.648 120.300 -0.097 0.000 2.242 24 Y HA 0.005 4.555 4.550 0.000 0.000 0.291 24 Y C 2.509 178.404 175.900 -0.009 0.000 1.137 24 Y CA 0.954 58.990 58.100 -0.106 0.000 1.181 24 Y CB -1.301 37.059 38.460 -0.167 0.000 0.989 24 Y HN 0.156 nan 8.280 nan 0.000 0.527 25 G N -0.050 108.859 108.800 0.183 0.000 2.480 25 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 25 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 25 G C 1.992 176.942 174.900 0.084 0.000 1.200 25 G CA 1.596 46.774 45.100 0.129 0.000 0.782 25 G HN 0.450 nan 8.290 nan 0.000 0.554 26 A N 0.406 123.274 122.820 0.080 0.000 1.933 26 A HA -0.026 4.295 4.320 0.000 0.000 0.218 26 A C 2.169 179.797 177.584 0.073 0.000 1.175 26 A CA 2.063 54.145 52.037 0.076 0.000 0.628 26 A CB -0.438 18.603 19.000 0.068 0.000 0.814 26 A HN 0.530 nan 8.150 nan 0.000 0.444 27 E N -0.094 120.159 120.200 0.089 0.000 2.047 27 E HA -0.118 4.233 4.350 0.000 0.000 0.191 27 E C 2.158 178.778 176.600 0.034 0.000 0.987 27 E CA 1.001 57.451 56.400 0.082 0.000 0.799 27 E CB -0.256 29.507 29.700 0.105 0.000 0.752 27 E HN 0.530 nan 8.360 nan 0.000 0.449 28 A N 1.090 123.926 122.820 0.026 0.000 1.902 28 A HA -0.157 4.163 4.320 0.000 0.000 0.217 28 A C 2.212 179.745 177.584 -0.085 0.000 1.181 28 A CA 1.158 53.188 52.037 -0.012 0.000 0.623 28 A CB -0.682 18.333 19.000 0.024 0.000 0.818 28 A HN 0.307 nan 8.150 nan 0.000 0.443 29 L N -0.901 120.246 121.223 -0.127 0.000 2.017 29 L HA -0.235 4.105 4.340 0.000 0.000 0.208 29 L C 2.670 179.256 176.870 -0.474 0.000 1.073 29 L CA 1.976 56.580 54.840 -0.393 0.000 0.745 29 L CB -0.520 41.384 42.059 -0.259 0.000 0.894 29 L HN 0.629 nan 8.230 nan 0.000 0.432 30 E N 0.394 120.540 120.200 -0.089 0.000 2.058 30 E HA -0.258 4.092 4.350 0.000 0.000 0.194 30 E C 2.333 178.956 176.600 0.038 0.000 0.997 30 E CA 1.360 57.811 56.400 0.085 0.000 0.801 30 E CB 0.039 29.819 29.700 0.132 0.000 0.746 30 E HN 0.289 nan 8.360 nan 0.000 0.450 31 R N -0.081 120.411 120.500 -0.013 0.000 2.091 31 R HA -0.157 4.183 4.340 0.000 0.000 0.238 31 R C 2.586 178.874 176.300 -0.020 0.000 1.136 31 R CA 1.878 57.965 56.100 -0.021 0.000 0.959 31 R CB -0.391 29.889 30.300 -0.033 0.000 0.856 31 R HN 0.377 nan 8.270 nan 0.000 0.437 32 M N 0.013 119.588 119.600 -0.042 0.000 2.067 32 M HA -0.180 4.301 4.480 0.000 0.000 0.260 32 M C 1.454 177.819 176.300 0.109 0.000 1.069 32 M CA 1.822 57.163 55.300 0.068 0.000 1.117 32 M CB -0.077 32.479 32.600 -0.073 0.000 1.334 32 M HN 0.024 nan 8.290 nan 0.000 0.407 33 F N 0.720 120.727 119.950 0.096 0.000 2.202 33 F HA -0.191 4.336 4.527 0.000 0.000 0.301 33 F C 2.085 177.908 175.800 0.038 0.000 1.082 33 F CA 1.259 59.303 58.000 0.072 0.000 1.313 33 F CB -1.018 38.001 39.000 0.030 0.000 1.024 33 F HN 0.189 nan 8.300 nan 0.000 0.495 34 L N -1.883 119.443 121.223 0.172 0.000 2.202 34 L HA -0.070 4.270 4.340 0.000 0.000 0.205 34 L C 2.368 179.198 176.870 -0.067 0.000 1.083 34 L CA 0.810 55.683 54.840 0.056 0.000 0.790 34 L CB -0.676 41.399 42.059 0.026 0.000 0.942 34 L HN -0.035 nan 8.230 nan 0.000 0.452 35 S N -0.571 115.007 115.700 -0.202 0.000 2.395 35 S HA 0.055 4.525 4.470 0.000 0.000 0.225 35 S C 0.240 174.379 174.600 -0.768 0.000 1.027 35 S CA 0.847 58.692 58.200 -0.592 0.000 0.965 35 S CB 0.074 62.702 63.200 -0.953 0.000 0.812 35 S HN 0.184 nan 8.310 nan 0.000 0.482 36 F N 0.590 120.601 119.950 0.101 0.000 2.686 36 F HA 0.405 4.933 4.527 0.000 0.000 0.365 36 F C -2.355 173.533 175.800 0.147 0.000 1.196 36 F CA -2.457 55.608 58.000 0.107 0.000 1.198 36 F CB 1.063 40.122 39.000 0.098 0.000 1.454 36 F HN -0.074 nan 8.300 nan 0.000 0.539 37 P HA -0.175 nan 4.420 nan 0.000 0.218 37 P C 1.799 179.223 177.300 0.206 0.000 1.146 37 P CA 1.705 64.921 63.100 0.194 0.000 0.813 37 P CB -0.102 31.666 31.700 0.113 0.000 0.778 38 T N -3.723 110.960 114.554 0.214 0.000 2.929 38 T HA -0.149 4.201 4.350 0.000 0.000 0.271 38 T C 1.694 176.534 174.700 0.234 0.000 1.085 38 T CA 1.865 64.069 62.100 0.174 0.000 1.125 38 T CB -1.773 67.186 68.868 0.150 0.000 0.874 38 T HN 0.240 nan 8.240 nan 0.000 0.494 39 T N 0.150 114.916 114.554 0.353 0.000 2.962 39 T HA 0.023 4.373 4.350 0.000 0.000 0.270 39 T C 1.785 176.846 174.700 0.602 0.000 1.088 39 T CA 0.720 63.122 62.100 0.504 0.000 1.127 39 T CB -0.499 68.636 68.868 0.444 0.000 0.883 39 T HN 0.464 nan 8.240 nan 0.000 0.493 40 K N 1.319 121.973 120.400 0.424 0.000 2.362 40 K HA -0.049 4.271 4.320 0.000 0.000 0.200 40 K C 2.585 179.269 176.600 0.140 0.000 1.046 40 K CA 1.467 57.900 56.287 0.243 0.000 0.952 40 K CB -0.426 32.100 32.500 0.044 0.000 0.753 40 K HN 0.693 nan 8.250 nan 0.000 0.466 41 T N -1.785 112.790 114.554 0.036 0.000 2.977 41 T HA -0.155 4.195 4.350 0.000 0.000 0.271 41 T C 1.469 175.981 174.700 -0.313 0.000 1.105 41 T CA 0.895 62.884 62.100 -0.184 0.000 1.116 41 T CB -0.283 68.398 68.868 -0.311 0.000 0.878 41 T HN 0.184 nan 8.240 nan 0.000 0.509 42 Y N 0.034 120.332 120.300 -0.004 0.000 2.511 42 Y HA 0.418 4.968 4.550 0.000 0.000 0.279 42 Y C 0.421 176.024 175.900 -0.496 0.000 1.157 42 Y CA -0.831 57.107 58.100 -0.270 0.000 1.300 42 Y CB 0.093 38.322 38.460 -0.386 0.000 1.052 42 Y HN 0.253 nan 8.280 nan 0.000 0.529 43 F N 0.381 120.320 119.950 -0.018 0.000 2.679 43 F HA 0.350 4.877 4.527 0.000 0.000 0.354 43 F C -1.843 173.909 175.800 -0.081 0.000 1.423 43 F CA -2.267 55.597 58.000 -0.227 0.000 1.141 43 F CB 0.634 39.260 39.000 -0.623 0.000 1.168 43 F HN -0.129 nan 8.300 nan 0.000 0.530 44 P HA -0.175 nan 4.420 nan 0.000 0.223 44 P C 1.095 178.525 177.300 0.217 0.000 1.151 44 P CA 1.529 64.714 63.100 0.142 0.000 0.787 44 P CB -0.112 31.631 31.700 0.071 0.000 0.788 45 H N -2.869 116.267 119.070 0.110 0.000 2.526 45 H HA 0.238 4.794 4.556 0.000 0.000 0.274 45 H C -0.169 175.382 175.328 0.372 0.000 0.999 45 H CA -0.706 55.454 56.048 0.187 0.000 1.157 45 H CB -0.820 29.039 29.762 0.163 0.000 1.407 45 H HN -0.001 nan 8.280 nan 0.000 0.568 46 F N 1.701 121.512 119.950 -0.232 0.000 2.470 46 F HA 0.250 4.777 4.527 0.000 0.000 0.329 46 F C 0.163 175.881 175.800 -0.138 0.000 1.072 46 F CA -1.967 55.898 58.000 -0.226 0.000 0.989 46 F CB 1.635 40.490 39.000 -0.241 0.000 1.193 46 F HN -0.004 nan 8.300 nan 0.000 0.481 47 D N 2.619 123.009 120.400 -0.017 0.000 2.339 47 D HA 0.206 4.846 4.640 0.000 0.000 0.241 47 D C 0.238 176.512 176.300 -0.045 0.000 1.183 47 D CA 0.228 54.201 54.000 -0.044 0.000 0.859 47 D CB 0.442 41.195 40.800 -0.079 0.000 1.067 47 D HN 0.497 nan 8.370 nan 0.000 0.484 48 L N 2.670 123.858 121.223 -0.059 0.000 2.628 48 L HA 0.107 4.447 4.340 0.000 0.000 0.229 48 L C 0.888 177.735 176.870 -0.038 0.000 1.137 48 L CA -0.271 54.496 54.840 -0.120 0.000 0.909 48 L CB -0.344 41.537 42.059 -0.298 0.000 1.137 48 L HN 0.362 nan 8.230 nan 0.000 0.470 49 S N -1.826 113.866 115.700 -0.013 0.000 2.584 49 S HA 0.004 4.474 4.470 0.000 0.000 0.270 49 S C 0.096 174.727 174.600 0.053 0.000 1.346 49 S CA -0.534 57.684 58.200 0.029 0.000 1.018 49 S CB 0.483 63.694 63.200 0.018 0.000 0.899 49 S HN 0.330 nan 8.310 nan 0.000 0.542 50 H N 1.028 120.109 119.070 0.019 0.000 3.125 50 H HA 0.344 4.900 4.556 0.000 0.000 0.310 50 H C 1.587 176.928 175.328 0.021 0.000 0.980 50 H CA 1.406 57.471 56.048 0.029 0.000 1.422 50 H CB -0.511 29.265 29.762 0.023 0.000 1.432 50 H HN 1.255 nan 8.280 nan 0.000 0.577 51 G N 3.544 112.004 108.800 -0.567 0.000 2.153 51 G HA2 -0.339 3.621 3.960 0.000 0.000 0.252 51 G HA3 -0.339 3.621 3.960 0.000 0.000 0.252 51 G C 0.446 175.226 174.900 -0.199 0.000 0.994 51 G CA 0.615 45.440 45.100 -0.457 0.000 0.698 51 G HN 1.186 nan 8.290 nan 0.000 0.521 52 S N -0.414 115.211 115.700 -0.126 0.000 2.558 52 S HA 0.504 4.974 4.470 0.000 0.000 0.291 52 S C 1.818 176.356 174.600 -0.104 0.000 1.306 52 S CA 0.631 58.771 58.200 -0.100 0.000 1.056 52 S CB 1.480 64.627 63.200 -0.089 0.000 0.836 52 S HN 1.790 nan 8.310 nan 0.000 0.504 53 A N 2.844 125.598 122.820 -0.111 0.000 1.969 53 A HA -0.065 4.255 4.320 0.000 0.000 0.218 53 A C 2.334 179.839 177.584 -0.132 0.000 1.169 53 A CA 1.477 53.454 52.037 -0.100 0.000 0.635 53 A CB -0.840 18.107 19.000 -0.089 0.000 0.810 53 A HN 0.953 nan 8.150 nan 0.000 0.445 54 Q N -0.593 119.064 119.800 -0.238 0.000 2.050 54 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 54 Q C 2.103 177.944 176.000 -0.265 0.000 0.980 54 Q CA 1.788 57.312 55.803 -0.465 0.000 0.840 54 Q CB -0.242 27.913 28.738 -0.972 0.000 0.898 54 Q HN 0.491 nan 8.270 nan 0.000 0.424 55 V N 0.960 120.818 119.914 -0.094 0.000 2.427 55 V HA -0.239 3.881 4.120 0.000 0.000 0.248 55 V C 2.059 178.229 176.094 0.127 0.000 1.051 55 V CA 1.572 63.964 62.300 0.153 0.000 1.048 55 V CB -0.379 31.549 31.823 0.176 0.000 0.666 55 V HN 0.281 nan 8.190 nan 0.000 0.456 56 K N 0.181 120.602 120.400 0.035 0.000 2.026 56 K HA -0.123 4.197 4.320 0.000 0.000 0.208 56 K C 2.272 178.898 176.600 0.043 0.000 1.048 56 K CA 1.566 57.867 56.287 0.024 0.000 0.929 56 K CB -0.686 31.804 32.500 -0.017 0.000 0.713 56 K HN 0.544 nan 8.250 nan 0.000 0.439 57 G N 0.234 109.054 108.800 0.033 0.000 2.421 57 G HA2 -0.308 3.652 3.960 0.000 0.000 0.216 57 G HA3 -0.308 3.652 3.960 0.000 0.000 0.216 57 G C 1.334 176.313 174.900 0.132 0.000 1.171 57 G CA 1.314 46.449 45.100 0.057 0.000 0.775 57 G HN 0.357 nan 8.290 nan 0.000 0.543 58 H N 0.783 119.929 119.070 0.127 0.000 2.321 58 H HA -0.015 4.541 4.556 0.000 0.000 0.300 58 H C 2.734 178.168 175.328 0.177 0.000 1.087 58 H CA 2.011 58.203 56.048 0.240 0.000 1.319 58 H CB -0.642 29.397 29.762 0.461 0.000 1.379 58 H HN 0.238 nan 8.280 nan 0.000 0.501 59 G N 0.269 109.121 108.800 0.086 0.000 2.450 59 G HA2 -0.321 3.639 3.960 0.000 0.000 0.220 59 G HA3 -0.321 3.639 3.960 0.000 0.000 0.220 59 G C 1.703 176.606 174.900 0.004 0.000 1.130 59 G CA 0.886 45.998 45.100 0.020 0.000 0.760 59 G HN 0.453 nan 8.290 nan 0.000 0.557 60 K N 0.459 120.870 120.400 0.017 0.000 2.062 60 K HA -0.011 4.309 4.320 0.000 0.000 0.205 60 K C 2.455 179.069 176.600 0.023 0.000 1.051 60 K CA 1.027 57.328 56.287 0.023 0.000 0.941 60 K CB -0.160 32.353 32.500 0.022 0.000 0.719 60 K HN 0.199 nan 8.250 nan 0.000 0.440 61 K N 0.310 120.711 120.400 0.002 0.000 2.032 61 K HA -0.135 4.186 4.320 0.000 0.000 0.209 61 K C 2.032 178.629 176.600 -0.005 0.000 1.048 61 K CA 1.687 57.980 56.287 0.010 0.000 0.927 61 K CB -0.164 32.346 32.500 0.017 0.000 0.712 61 K HN -0.026 nan 8.250 nan 0.000 0.441 62 V N 1.331 121.189 119.914 -0.094 0.000 2.287 62 V HA -0.285 3.835 4.120 0.000 0.000 0.248 62 V C 2.353 178.486 176.094 0.064 0.000 1.053 62 V CA 2.126 64.402 62.300 -0.040 0.000 1.027 62 V CB -0.759 31.004 31.823 -0.098 0.000 0.646 62 V HN 0.403 nan 8.190 nan 0.000 0.447 63 A N -0.312 122.572 122.820 0.108 0.000 1.933 63 A HA -0.249 4.071 4.320 0.000 0.000 0.218 63 A C 1.981 179.709 177.584 0.240 0.000 1.175 63 A CA 1.965 54.151 52.037 0.248 0.000 0.628 63 A CB -0.618 18.517 19.000 0.225 0.000 0.814 63 A HN 0.539 nan 8.150 nan 0.000 0.444 64 D N 0.114 120.600 120.400 0.143 0.000 2.117 64 D HA -0.069 4.571 4.640 0.000 0.000 0.197 64 D C 2.225 178.590 176.300 0.109 0.000 0.987 64 D CA 1.536 55.611 54.000 0.125 0.000 0.829 64 D CB -0.381 40.471 40.800 0.087 0.000 0.961 64 D HN 0.427 nan 8.370 nan 0.000 0.460 65 A N 0.485 123.356 122.820 0.084 0.000 1.898 65 A HA -0.096 4.224 4.320 0.000 0.000 0.216 65 A C 2.398 180.000 177.584 0.030 0.000 1.181 65 A CA 0.788 52.862 52.037 0.061 0.000 0.620 65 A CB -0.709 18.326 19.000 0.057 0.000 0.819 65 A HN 0.199 nan 8.150 nan 0.000 0.442 66 L N -0.750 120.474 121.223 0.001 0.000 2.017 66 L HA -0.177 4.163 4.340 0.000 0.000 0.208 66 L C 2.832 179.573 176.870 -0.216 0.000 1.073 66 L CA 1.835 56.590 54.840 -0.143 0.000 0.745 66 L CB -1.004 40.900 42.059 -0.257 0.000 0.894 66 L HN 0.350 nan 8.230 nan 0.000 0.432 67 T N -0.553 113.995 114.554 -0.010 0.000 2.684 67 T HA -0.233 4.117 4.350 0.000 0.000 0.267 67 T C 1.681 176.412 174.700 0.052 0.000 1.036 67 T CA 1.922 64.085 62.100 0.104 0.000 1.148 67 T CB -0.403 68.670 68.868 0.342 0.000 0.863 67 T HN 0.299 nan 8.240 nan 0.000 0.436 68 N N 1.440 120.197 118.700 0.095 0.000 2.104 68 N HA -0.091 4.649 4.740 0.000 0.000 0.190 68 N C 1.843 177.470 175.510 0.195 0.000 1.024 68 N CA 1.650 54.798 53.050 0.164 0.000 0.853 68 N CB -0.475 38.097 38.487 0.141 0.000 1.008 68 N HN 0.383 nan 8.380 nan 0.000 0.424 69 A N -0.339 122.546 122.820 0.108 0.000 1.969 69 A HA -0.013 4.307 4.320 0.000 0.000 0.218 69 A C 2.372 180.053 177.584 0.161 0.000 1.169 69 A CA 1.394 53.518 52.037 0.145 0.000 0.635 69 A CB -0.614 18.447 19.000 0.102 0.000 0.810 69 A HN 0.189 nan 8.150 nan 0.000 0.445 70 V N -0.244 119.671 119.914 0.002 0.000 2.453 70 V HA -0.178 3.942 4.120 0.000 0.000 0.247 70 V C 3.015 179.045 176.094 -0.107 0.000 1.048 70 V CA 1.644 63.843 62.300 -0.168 0.000 1.049 70 V CB -1.156 30.442 31.823 -0.375 0.000 0.672 70 V HN 0.585 nan 8.190 nan 0.000 0.457 71 A N -0.278 122.479 122.820 -0.105 0.000 1.940 71 A HA -0.224 4.096 4.320 0.000 0.000 0.219 71 A C 1.607 178.921 177.584 -0.450 0.000 1.176 71 A CA 1.862 53.743 52.037 -0.260 0.000 0.631 71 A CB -0.628 18.195 19.000 -0.295 0.000 0.814 71 A HN 0.748 nan 8.150 nan 0.000 0.446 72 H N -1.739 117.342 119.070 0.018 0.000 2.490 72 H HA 0.332 4.888 4.556 0.000 0.000 0.285 72 H C 1.110 176.458 175.328 0.034 0.000 1.127 72 H CA 0.194 56.256 56.048 0.022 0.000 0.993 72 H CB 0.461 30.235 29.762 0.021 0.000 1.653 72 H HN 0.157 nan 8.280 nan 0.000 0.557 73 V N 0.299 120.261 119.914 0.079 0.000 2.546 73 V HA -0.260 3.860 4.120 0.000 0.000 0.254 73 V C 1.211 177.356 176.094 0.085 0.000 1.076 73 V CA 2.172 64.534 62.300 0.102 0.000 1.087 73 V CB 0.015 31.864 31.823 0.042 0.000 0.674 73 V HN 0.604 nan 8.190 nan 0.000 0.470 74 D N -0.692 119.749 120.400 0.067 0.000 2.349 74 D HA 0.042 4.682 4.640 0.000 0.000 0.215 74 D C 0.459 176.794 176.300 0.057 0.000 1.016 74 D CA 0.826 54.858 54.000 0.052 0.000 0.870 74 D CB 0.328 41.150 40.800 0.036 0.000 0.917 74 D HN 0.599 nan 8.370 nan 0.000 0.524 75 D N -0.257 120.192 120.400 0.082 0.000 3.220 75 D HA 0.135 4.775 4.640 0.000 0.000 0.309 75 D C 1.285 177.614 176.300 0.049 0.000 1.276 75 D CA -0.100 53.933 54.000 0.056 0.000 0.736 75 D CB 0.088 40.917 40.800 0.047 0.000 1.304 75 D HN -0.221 nan 8.370 nan 0.000 0.582 76 M N 0.064 119.690 119.600 0.044 0.000 2.108 76 M HA -0.036 4.444 4.480 0.000 0.000 0.261 76 M C -0.837 175.453 176.300 -0.017 0.000 1.066 76 M CA 1.728 57.040 55.300 0.020 0.000 1.107 76 M CB -1.093 31.506 32.600 -0.002 0.000 1.356 76 M HN 0.180 nan 8.290 nan 0.000 0.406 77 P HA -0.173 nan 4.420 nan 0.000 0.215 77 P C 0.923 178.207 177.300 -0.028 0.000 1.163 77 P CA 1.399 64.480 63.100 -0.031 0.000 0.894 77 P CB -0.201 31.484 31.700 -0.026 0.000 0.791 78 N N -1.142 117.541 118.700 -0.027 0.000 2.207 78 N HA -0.034 4.706 4.740 0.000 0.000 0.182 78 N C 1.743 177.214 175.510 -0.066 0.000 1.020 78 N CA 1.237 54.264 53.050 -0.038 0.000 0.858 78 N CB -0.653 37.813 38.487 -0.034 0.000 0.991 78 N HN 0.018 nan 8.380 nan 0.000 0.427 79 A N 1.213 123.979 122.820 -0.089 0.000 1.978 79 A HA -0.063 4.257 4.320 0.000 0.000 0.220 79 A C 1.951 179.492 177.584 -0.072 0.000 1.170 79 A CA 1.102 53.048 52.037 -0.150 0.000 0.636 79 A CB -0.429 18.486 19.000 -0.142 0.000 0.810 79 A HN 0.240 nan 8.150 nan 0.000 0.448 80 L N -1.331 119.870 121.223 -0.037 0.000 2.728 80 L HA 0.126 4.466 4.340 0.000 0.000 0.238 80 L C 2.182 179.051 176.870 -0.002 0.000 1.143 80 L CA 0.297 55.128 54.840 -0.015 0.000 0.937 80 L CB -0.007 42.035 42.059 -0.029 0.000 1.225 80 L HN 0.338 nan 8.230 nan 0.000 0.507 81 S N 1.286 116.981 115.700 -0.008 0.000 2.378 81 S HA -0.320 4.150 4.470 0.000 0.000 0.229 81 S C 2.173 176.790 174.600 0.028 0.000 1.052 81 S CA 2.111 60.314 58.200 0.005 0.000 1.084 81 S CB 0.031 63.231 63.200 0.000 0.000 0.950 81 S HN 0.565 nan 8.310 nan 0.000 0.440 82 A N 0.435 123.274 122.820 0.032 0.000 2.015 82 A HA 0.086 4.406 4.320 0.000 0.000 0.219 82 A C 2.155 179.784 177.584 0.074 0.000 1.163 82 A CA 1.025 53.091 52.037 0.048 0.000 0.646 82 A CB -0.463 18.561 19.000 0.041 0.000 0.806 82 A HN 0.563 nan 8.150 nan 0.000 0.448 83 L N 0.042 121.319 121.223 0.090 0.000 2.131 83 L HA -0.104 4.236 4.340 0.000 0.000 0.206 83 L C 2.885 179.893 176.870 0.229 0.000 1.087 83 L CA 1.505 56.452 54.840 0.177 0.000 0.767 83 L CB -0.324 41.834 42.059 0.164 0.000 0.917 83 L HN 0.598 nan 8.230 nan 0.000 0.441 84 S N -1.455 114.308 115.700 0.105 0.000 2.423 84 S HA -0.150 4.321 4.470 0.000 0.000 0.231 84 S C 1.415 176.044 174.600 0.049 0.000 1.014 84 S CA 0.862 59.107 58.200 0.076 0.000 0.965 84 S CB -0.265 62.933 63.200 -0.003 0.000 0.785 84 S HN 0.340 nan 8.310 nan 0.000 0.495 85 D N 1.778 122.199 120.400 0.034 0.000 2.084 85 D HA -0.003 4.638 4.640 0.000 0.000 0.196 85 D C 1.880 178.155 176.300 -0.042 0.000 0.985 85 D CA 0.850 54.847 54.000 -0.004 0.000 0.826 85 D CB -0.582 40.272 40.800 0.091 0.000 0.978 85 D HN 0.337 nan 8.370 nan 0.000 0.456 86 L N 0.295 121.530 121.223 0.021 0.000 2.042 86 L HA -0.202 4.138 4.340 0.000 0.000 0.210 86 L C 2.000 178.796 176.870 -0.123 0.000 1.076 86 L CA 1.928 56.743 54.840 -0.041 0.000 0.749 86 L CB -0.423 41.606 42.059 -0.050 0.000 0.893 86 L HN 0.087 nan 8.230 nan 0.000 0.432 87 H N -0.987 118.094 119.070 0.017 0.000 2.326 87 H HA 0.036 4.592 4.556 0.000 0.000 0.301 87 H C 2.183 177.461 175.328 -0.083 0.000 1.081 87 H CA 1.528 57.627 56.048 0.086 0.000 1.334 87 H CB -0.356 29.569 29.762 0.271 0.000 1.385 87 H HN 0.487 nan 8.280 nan 0.000 0.504 88 A N 0.206 122.954 122.820 -0.120 0.000 1.902 88 A HA -0.190 4.131 4.320 0.000 0.000 0.217 88 A C 1.577 178.799 177.584 -0.602 0.000 1.181 88 A CA 1.950 53.630 52.037 -0.596 0.000 0.623 88 A CB -0.551 18.107 19.000 -0.569 0.000 0.818 88 A HN 0.593 nan 8.150 nan 0.000 0.443 89 H N -2.423 116.573 119.070 -0.123 0.000 2.553 89 H HA 0.219 4.775 4.556 0.000 0.000 0.276 89 H C 2.001 177.267 175.328 -0.103 0.000 0.979 89 H CA 0.673 56.656 56.048 -0.108 0.000 1.268 89 H CB 0.481 30.206 29.762 -0.061 0.000 1.450 89 H HN 0.220 nan 8.280 nan 0.000 0.527 90 K N 0.594 120.975 120.400 -0.031 0.000 2.274 90 K HA 0.139 4.459 4.320 0.000 0.000 0.219 90 K C 1.953 178.495 176.600 -0.096 0.000 1.058 90 K CA 0.155 56.409 56.287 -0.055 0.000 0.920 90 K CB 0.028 32.493 32.500 -0.058 0.000 1.124 90 K HN 0.102 nan 8.250 nan 0.000 0.464 91 L N 0.843 121.983 121.223 -0.139 0.000 2.012 91 L HA -0.091 4.249 4.340 0.000 0.000 0.210 91 L C 0.575 177.407 176.870 -0.064 0.000 1.073 91 L CA 1.024 55.784 54.840 -0.134 0.000 0.748 91 L CB -0.478 41.434 42.059 -0.244 0.000 0.891 91 L HN 0.345 nan 8.230 nan 0.000 0.431 92 R N -0.477 119.971 120.500 -0.088 0.000 3.264 92 R HA -0.135 4.205 4.340 0.000 0.000 0.251 92 R C -0.761 175.583 176.300 0.074 0.000 0.971 92 R CA -0.199 55.829 56.100 -0.119 0.000 0.658 92 R CB -1.817 28.409 30.300 -0.123 0.000 1.095 92 R HN 0.093 nan 8.270 nan 0.000 0.443 93 V N 1.255 121.250 119.914 0.135 0.000 2.508 93 V HA 0.003 4.123 4.120 0.000 0.000 0.281 93 V C 1.151 177.387 176.094 0.235 0.000 1.041 93 V CA -0.168 62.074 62.300 -0.096 0.000 1.016 93 V CB 1.236 32.876 31.823 -0.305 0.000 0.984 93 V HN 0.241 nan 8.190 nan 0.000 0.478 94 D N 6.858 127.381 120.400 0.205 0.000 2.493 94 D HA 0.023 4.663 4.640 0.000 0.000 0.240 94 D C -1.515 174.921 176.300 0.226 0.000 1.142 94 D CA -1.123 53.038 54.000 0.267 0.000 0.872 94 D CB 1.841 42.785 40.800 0.239 0.000 1.173 94 D HN 0.267 nan 8.370 nan 0.000 0.467 95 P HA -0.199 nan 4.420 nan 0.000 0.217 95 P C 1.550 178.946 177.300 0.159 0.000 1.148 95 P CA 1.085 64.263 63.100 0.129 0.000 0.834 95 P CB 0.032 31.665 31.700 -0.111 0.000 0.783 96 V N -2.503 117.465 119.914 0.089 0.000 2.469 96 V HA -0.254 3.866 4.120 0.000 0.000 0.251 96 V C 1.884 177.986 176.094 0.013 0.000 1.064 96 V CA 1.991 64.315 62.300 0.040 0.000 1.066 96 V CB -1.482 30.357 31.823 0.026 0.000 0.667 96 V HN 0.097 nan 8.190 nan 0.000 0.461 97 N N 0.446 119.144 118.700 -0.003 0.000 2.223 97 N HA -0.120 4.620 4.740 0.000 0.000 0.185 97 N C 1.651 177.037 175.510 -0.208 0.000 1.016 97 N CA 2.006 54.979 53.050 -0.129 0.000 0.863 97 N CB -0.455 37.897 38.487 -0.227 0.000 0.983 97 N HN 0.610 nan 8.380 nan 0.000 0.429 98 F N 2.158 122.038 119.950 -0.117 0.000 2.161 98 F HA -0.184 4.343 4.527 0.000 0.000 0.300 98 F C 2.481 178.217 175.800 -0.106 0.000 1.089 98 F CA 1.209 59.135 58.000 -0.124 0.000 1.282 98 F CB -0.245 38.655 39.000 -0.167 0.000 1.010 98 F HN 0.146 nan 8.300 nan 0.000 0.485 99 K N 0.775 121.202 120.400 0.045 0.000 2.148 99 K HA -0.116 4.204 4.320 0.000 0.000 0.204 99 K C 1.838 178.392 176.600 -0.077 0.000 1.050 99 K CA 1.407 57.685 56.287 -0.015 0.000 0.942 99 K CB -0.598 31.879 32.500 -0.038 0.000 0.724 99 K HN 0.320 nan 8.250 nan 0.000 0.446 100 L N 0.734 121.847 121.223 -0.183 0.000 2.027 100 L HA -0.143 4.197 4.340 0.000 0.000 0.206 100 L C 2.643 179.463 176.870 -0.082 0.000 1.074 100 L CA 0.607 55.243 54.840 -0.341 0.000 0.745 100 L CB -0.601 41.161 42.059 -0.494 0.000 0.898 100 L HN 0.199 nan 8.230 nan 0.000 0.433 101 L N -0.348 120.838 121.223 -0.061 0.000 2.056 101 L HA -0.136 4.204 4.340 0.000 0.000 0.207 101 L C 2.593 179.484 176.870 0.035 0.000 1.078 101 L CA 1.737 56.565 54.840 -0.020 0.000 0.749 101 L CB -0.562 41.451 42.059 -0.076 0.000 0.901 101 L HN 0.081 nan 8.230 nan 0.000 0.433 102 S N -1.219 114.510 115.700 0.048 0.000 2.370 102 S HA -0.278 4.192 4.470 0.000 0.000 0.226 102 S C 1.939 176.618 174.600 0.132 0.000 1.033 102 S CA 1.478 59.729 58.200 0.085 0.000 1.011 102 S CB -0.713 62.532 63.200 0.075 0.000 0.852 102 S HN 0.755 nan 8.310 nan 0.000 0.457 103 H N 0.749 119.851 119.070 0.053 0.000 2.321 103 H HA -0.048 4.508 4.556 0.000 0.000 0.300 103 H C 2.046 177.439 175.328 0.108 0.000 1.087 103 H CA 1.673 57.778 56.048 0.095 0.000 1.319 103 H CB -0.761 29.059 29.762 0.097 0.000 1.379 103 H HN 0.373 nan 8.280 nan 0.000 0.501 104 C N 0.032 119.349 119.300 0.029 0.000 2.432 104 C HA 0.001 4.461 4.460 0.000 0.000 0.280 104 C C 2.919 177.876 174.990 -0.056 0.000 1.353 104 C CA 0.582 59.574 59.018 -0.042 0.000 1.766 104 C CB -1.121 26.657 27.740 0.063 0.000 1.924 104 C HN 0.542 nan 8.230 nan 0.000 0.509 105 L N -0.121 121.106 121.223 0.007 0.000 2.072 105 L HA -0.080 4.260 4.340 0.000 0.000 0.205 105 L C 2.566 179.449 176.870 0.022 0.000 1.079 105 L CA 1.190 56.064 54.840 0.058 0.000 0.752 105 L CB -0.422 41.717 42.059 0.134 0.000 0.906 105 L HN 0.341 nan 8.230 nan 0.000 0.436 106 L N -1.066 120.165 121.223 0.014 0.000 2.046 106 L HA -0.218 4.122 4.340 0.000 0.000 0.208 106 L C 2.526 179.230 176.870 -0.278 0.000 1.077 106 L CA 1.001 55.833 54.840 -0.013 0.000 0.747 106 L CB -0.492 41.636 42.059 0.115 0.000 0.896 106 L HN 0.100 nan 8.230 nan 0.000 0.432 107 V N -0.385 119.349 119.914 -0.300 0.000 2.295 107 V HA -0.302 3.818 4.120 0.000 0.000 0.246 107 V C 2.571 178.472 176.094 -0.322 0.000 1.049 107 V CA 2.394 64.486 62.300 -0.347 0.000 1.024 107 V CB -0.720 30.900 31.823 -0.339 0.000 0.648 107 V HN 0.494 nan 8.190 nan 0.000 0.447 108 T N 0.333 114.751 114.554 -0.227 0.000 2.652 108 T HA -0.192 4.158 4.350 0.000 0.000 0.267 108 T C 1.881 176.420 174.700 -0.270 0.000 1.039 108 T CA 1.574 63.560 62.100 -0.190 0.000 1.153 108 T CB -0.370 68.437 68.868 -0.101 0.000 0.863 108 T HN 0.143 nan 8.240 nan 0.000 0.428 109 L N 1.221 122.282 121.223 -0.270 0.000 2.012 109 L HA -0.022 4.318 4.340 0.000 0.000 0.210 109 L C 2.841 179.417 176.870 -0.489 0.000 1.073 109 L CA 1.834 56.518 54.840 -0.261 0.000 0.748 109 L CB -1.485 40.556 42.059 -0.031 0.000 0.891 109 L HN 0.276 nan 8.230 nan 0.000 0.431 110 A N -0.899 121.366 122.820 -0.925 0.000 1.908 110 A HA -0.154 4.166 4.320 0.000 0.000 0.218 110 A C 2.371 179.640 177.584 -0.525 0.000 1.181 110 A CA 1.820 53.194 52.037 -1.106 0.000 0.627 110 A CB -0.910 17.281 19.000 -1.349 0.000 0.818 110 A HN 0.411 nan 8.150 nan 0.000 0.445 111 A N -2.161 120.383 122.820 -0.460 0.000 2.172 111 A HA -0.077 4.243 4.320 0.000 0.000 0.216 111 A C 1.781 179.028 177.584 -0.562 0.000 1.154 111 A CA 1.337 53.108 52.037 -0.444 0.000 0.701 111 A CB -0.566 18.157 19.000 -0.463 0.000 0.789 111 A HN 0.693 nan 8.150 nan 0.000 0.465 112 H N -1.869 116.985 119.070 -0.360 0.000 3.046 112 H HA 0.338 4.894 4.556 0.000 0.000 0.262 112 H C -0.291 174.923 175.328 -0.189 0.000 1.044 112 H CA 0.217 56.067 56.048 -0.330 0.000 1.209 112 H CB 0.589 29.970 29.762 -0.637 0.000 1.507 112 H HN 0.320 nan 8.280 nan 0.000 0.507 113 L N 1.982 123.162 121.223 -0.071 0.000 2.678 113 L HA 0.240 4.580 4.340 0.000 0.000 0.250 113 L C -2.038 174.853 176.870 0.035 0.000 1.455 113 L CA -1.390 53.458 54.840 0.013 0.000 0.823 113 L CB 1.594 43.696 42.059 0.072 0.000 1.107 113 L HN -0.131 nan 8.230 nan 0.000 0.514 114 P HA -0.214 nan 4.420 nan 0.000 0.215 114 P C 1.636 178.974 177.300 0.064 0.000 1.157 114 P CA 1.685 64.797 63.100 0.019 0.000 0.874 114 P CB 0.432 32.123 31.700 -0.015 0.000 0.790 115 A N -0.295 122.554 122.820 0.049 0.000 1.898 115 A HA -0.199 4.121 4.320 0.000 0.000 0.216 115 A C 2.110 179.735 177.584 0.068 0.000 1.181 115 A CA 1.815 53.882 52.037 0.049 0.000 0.620 115 A CB -1.189 17.831 19.000 0.034 0.000 0.819 115 A HN 0.127 nan 8.150 nan 0.000 0.442 116 E N -1.242 119.012 120.200 0.089 0.000 2.158 116 E HA 0.037 4.387 4.350 0.000 0.000 0.191 116 E C 0.445 177.133 176.600 0.147 0.000 0.982 116 E CA 0.210 56.672 56.400 0.104 0.000 0.823 116 E CB -0.208 29.556 29.700 0.107 0.000 0.766 116 E HN 0.532 nan 8.360 nan 0.000 0.468 117 F N 2.712 122.667 119.950 0.008 0.000 2.651 117 F HA 0.047 4.574 4.527 0.000 0.000 0.369 117 F C 0.410 176.227 175.800 0.027 0.000 1.187 117 F CA -0.227 57.777 58.000 0.006 0.000 1.335 117 F CB -0.693 38.284 39.000 -0.039 0.000 1.707 117 F HN -0.168 nan 8.300 nan 0.000 0.637 118 T N 0.259 114.767 114.554 -0.076 0.000 2.816 118 T HA 0.271 4.621 4.350 0.000 0.000 0.282 118 T C -1.570 173.032 174.700 -0.165 0.000 0.993 118 T CA -1.636 60.420 62.100 -0.074 0.000 0.994 118 T CB 1.212 70.062 68.868 -0.031 0.000 1.025 118 T HN 0.048 nan 8.240 nan 0.000 0.529 119 P HA -0.027 nan 4.420 nan 0.000 0.215 119 P C 1.681 178.921 177.300 -0.100 0.000 1.153 119 P CA 1.544 64.600 63.100 -0.072 0.000 0.853 119 P CB -0.348 31.328 31.700 -0.039 0.000 0.788 120 A N -0.818 121.956 122.820 -0.077 0.000 1.933 120 A HA -0.132 4.188 4.320 0.000 0.000 0.218 120 A C 2.313 179.856 177.584 -0.067 0.000 1.175 120 A CA 1.662 53.662 52.037 -0.062 0.000 0.628 120 A CB -1.602 17.374 19.000 -0.040 0.000 0.814 120 A HN 0.051 nan 8.150 nan 0.000 0.444 121 V N -0.903 118.953 119.914 -0.098 0.000 2.407 121 V HA -0.219 3.901 4.120 0.000 0.000 0.245 121 V C 2.329 178.348 176.094 -0.124 0.000 1.041 121 V CA 1.973 64.219 62.300 -0.090 0.000 1.040 121 V CB -0.965 30.815 31.823 -0.071 0.000 0.671 121 V HN 0.853 nan 8.190 nan 0.000 0.455 122 H N 0.500 119.282 119.070 -0.479 0.000 2.289 122 H HA -0.238 4.318 4.556 0.000 0.000 0.296 122 H C 2.251 177.478 175.328 -0.168 0.000 1.091 122 H CA 1.685 57.383 56.048 -0.583 0.000 1.274 122 H CB 0.080 29.417 29.762 -0.709 0.000 1.364 122 H HN 0.415 nan 8.280 nan 0.000 0.490 123 A N -0.053 122.741 122.820 -0.043 0.000 1.902 123 A HA -0.172 4.148 4.320 0.000 0.000 0.217 123 A C 2.600 180.196 177.584 0.020 0.000 1.181 123 A CA 1.805 53.808 52.037 -0.058 0.000 0.623 123 A CB -0.763 18.182 19.000 -0.091 0.000 0.818 123 A HN 0.495 nan 8.150 nan 0.000 0.443 124 S N -0.354 115.362 115.700 0.027 0.000 2.368 124 S HA -0.042 4.428 4.470 0.000 0.000 0.224 124 S C 1.839 176.517 174.600 0.130 0.000 1.029 124 S CA 1.267 59.500 58.200 0.056 0.000 0.988 124 S CB -0.383 62.831 63.200 0.025 0.000 0.838 124 S HN 0.505 nan 8.310 nan 0.000 0.462 125 L N 0.958 122.273 121.223 0.153 0.000 2.056 125 L HA -0.147 4.194 4.340 0.000 0.000 0.207 125 L C 2.376 179.407 176.870 0.269 0.000 1.078 125 L CA 1.461 56.455 54.840 0.256 0.000 0.749 125 L CB -0.583 41.640 42.059 0.273 0.000 0.901 125 L HN 0.273 nan 8.230 nan 0.000 0.433 126 D N 0.237 120.771 120.400 0.224 0.000 2.104 126 D HA -0.209 4.431 4.640 0.000 0.000 0.194 126 D C 2.157 178.526 176.300 0.115 0.000 0.994 126 D CA 1.467 55.575 54.000 0.181 0.000 0.830 126 D CB 0.161 41.053 40.800 0.153 0.000 0.959 126 D HN 0.113 nan 8.370 nan 0.000 0.452 127 K N -0.808 119.654 120.400 0.104 0.000 2.057 127 K HA -0.136 4.184 4.320 0.000 0.000 0.207 127 K C 2.126 178.776 176.600 0.085 0.000 1.049 127 K CA 0.954 57.284 56.287 0.071 0.000 0.931 127 K CB -0.363 32.176 32.500 0.064 0.000 0.714 127 K HN 0.230 nan 8.250 nan 0.000 0.440 128 F N 1.986 121.937 119.950 0.001 0.000 2.102 128 F HA -0.134 4.393 4.527 0.000 0.000 0.298 128 F C 1.733 177.514 175.800 -0.032 0.000 1.105 128 F CA 1.268 59.255 58.000 -0.022 0.000 1.239 128 F CB -0.218 38.768 39.000 -0.023 0.000 0.991 128 F HN -0.130 nan 8.300 nan 0.000 0.474 129 L N 0.038 121.151 121.223 -0.183 0.000 2.141 129 L HA -0.151 4.189 4.340 0.000 0.000 0.209 129 L C 2.800 179.547 176.870 -0.204 0.000 1.094 129 L CA 1.025 55.716 54.840 -0.249 0.000 0.763 129 L CB -1.253 40.797 42.059 -0.015 0.000 0.908 129 L HN 0.283 nan 8.230 nan 0.000 0.437 130 A N -0.434 122.314 122.820 -0.119 0.000 1.933 130 A HA -0.167 4.154 4.320 0.000 0.000 0.218 130 A C 2.503 179.985 177.584 -0.170 0.000 1.175 130 A CA 2.023 53.995 52.037 -0.108 0.000 0.628 130 A CB -0.438 18.528 19.000 -0.056 0.000 0.814 130 A HN 0.391 nan 8.150 nan 0.000 0.444 131 S N -0.433 115.147 115.700 -0.200 0.000 2.371 131 S HA -0.086 4.384 4.470 0.000 0.000 0.224 131 S C 1.866 176.295 174.600 -0.286 0.000 1.029 131 S CA 1.231 59.306 58.200 -0.208 0.000 0.978 131 S CB -0.439 62.669 63.200 -0.153 0.000 0.833 131 S HN 0.326 nan 8.310 nan 0.000 0.466 132 V N 1.977 121.636 119.914 -0.426 0.000 2.343 132 V HA -0.172 3.948 4.120 0.000 0.000 0.247 132 V C 2.466 178.362 176.094 -0.329 0.000 1.051 132 V CA 1.859 63.916 62.300 -0.404 0.000 1.036 132 V CB -0.951 30.547 31.823 -0.542 0.000 0.654 132 V HN 0.423 nan 8.190 nan 0.000 0.451 133 S N -0.303 115.210 115.700 -0.312 0.000 2.370 133 S HA -0.220 4.250 4.470 0.000 0.000 0.226 133 S C 2.090 176.372 174.600 -0.531 0.000 1.033 133 S CA 2.050 60.003 58.200 -0.411 0.000 1.011 133 S CB -0.435 62.618 63.200 -0.244 0.000 0.852 133 S HN 0.701 nan 8.310 nan 0.000 0.457 134 T N 1.874 116.214 114.554 -0.357 0.000 2.788 134 T HA -0.045 4.305 4.350 0.000 0.000 0.268 134 T C 1.915 176.431 174.700 -0.306 0.000 1.044 134 T CA 1.111 63.022 62.100 -0.314 0.000 1.139 134 T CB -0.366 68.377 68.868 -0.207 0.000 0.867 134 T HN 0.185 nan 8.240 nan 0.000 0.454 135 V N 1.552 121.304 119.914 -0.270 0.000 2.343 135 V HA -0.089 4.031 4.120 0.000 0.000 0.247 135 V C 2.451 178.400 176.094 -0.241 0.000 1.051 135 V CA 1.397 63.571 62.300 -0.210 0.000 1.036 135 V CB -0.610 31.114 31.823 -0.164 0.000 0.654 135 V HN 0.459 nan 8.190 nan 0.000 0.451 136 L N 0.584 121.597 121.223 -0.350 0.000 2.275 136 L HA -0.100 4.240 4.340 0.000 0.000 0.215 136 L C 2.193 178.801 176.870 -0.437 0.000 1.119 136 L CA 1.905 56.519 54.840 -0.377 0.000 0.790 136 L CB -0.674 41.093 42.059 -0.486 0.000 0.919 136 L HN 0.606 nan 8.230 nan 0.000 0.443 137 T N -5.567 108.603 114.554 -0.640 0.000 3.085 137 T HA 0.045 4.395 4.350 0.000 0.000 0.264 137 T C 1.675 176.130 174.700 -0.408 0.000 1.019 137 T CA 0.353 61.946 62.100 -0.845 0.000 0.910 137 T CB 0.204 68.321 68.868 -1.252 0.000 1.059 137 T HN 0.274 nan 8.240 nan 0.000 0.542 138 S N 2.155 117.715 115.700 -0.233 0.000 2.442 138 S HA -0.033 4.437 4.470 0.000 0.000 0.236 138 S C 1.466 176.053 174.600 -0.021 0.000 1.007 138 S CA 0.426 58.553 58.200 -0.121 0.000 0.965 138 S CB -0.491 62.647 63.200 -0.104 0.000 0.773 138 S HN 0.606 nan 8.310 nan 0.000 0.504 139 K N -0.448 119.979 120.400 0.045 0.000 2.498 139 K HA 0.265 4.585 4.320 0.000 0.000 0.207 139 K C 0.211 176.892 176.600 0.134 0.000 1.033 139 K CA -0.291 56.040 56.287 0.073 0.000 1.138 139 K CB 0.048 32.553 32.500 0.009 0.000 0.860 139 K HN 0.225 nan 8.250 nan 0.000 0.490 140 Y N 2.040 122.293 120.300 -0.078 0.000 2.224 140 Y HA -0.166 4.384 4.550 0.000 0.000 0.289 140 Y C 1.034 176.939 175.900 0.008 0.000 1.146 140 Y CA 0.890 58.962 58.100 -0.047 0.000 1.182 140 Y CB 0.110 38.541 38.460 -0.047 0.000 0.983 140 Y HN 0.169 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 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.158 56.100 0.096 0.000 0.921 141 R CB 0.000 30.350 30.300 0.084 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535