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 1uiw_1_G 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 62.301 62.300 0.002 0.000 1.235 1 V CB 0.000 31.823 31.823 0.000 0.000 1.184 2 L N 2.968 124.206 121.223 0.025 0.000 2.319 2 L HA 0.510 4.850 4.340 -0.001 0.000 0.280 2 L C 0.941 177.823 176.870 0.021 0.000 1.099 2 L CA 0.072 54.933 54.840 0.035 0.000 0.828 2 L CB 1.464 43.560 42.059 0.063 0.000 1.150 2 L HN 0.930 nan 8.230 nan 0.000 0.442 3 S N 3.114 118.823 115.700 0.015 0.000 2.624 3 S HA 0.289 4.758 4.470 -0.001 0.000 0.263 3 S C -1.787 172.816 174.600 0.005 0.000 1.287 3 S CA -1.099 57.105 58.200 0.007 0.000 0.990 3 S CB 1.005 64.206 63.200 0.002 0.000 0.950 3 S HN 0.401 nan 8.310 nan 0.000 0.561 4 P HA -0.081 nan 4.420 nan 0.000 0.216 4 P C 1.588 178.885 177.300 -0.004 0.000 1.153 4 P CA 2.059 65.158 63.100 -0.001 0.000 0.858 4 P CB -0.305 31.394 31.700 -0.002 0.000 0.789 5 A N -0.250 122.568 122.820 -0.004 0.000 1.902 5 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 5 A C 2.030 179.609 177.584 -0.008 0.000 1.181 5 A CA 1.953 53.986 52.037 -0.007 0.000 0.623 5 A CB -1.387 17.608 19.000 -0.008 0.000 0.818 5 A HN 0.094 nan 8.150 nan 0.000 0.443 6 D N 0.003 120.400 120.400 -0.004 0.000 2.104 6 D HA -0.152 4.488 4.640 -0.001 0.000 0.194 6 D C 1.915 178.205 176.300 -0.017 0.000 0.994 6 D CA 1.556 55.556 54.000 -0.000 0.000 0.830 6 D CB -0.247 40.564 40.800 0.019 0.000 0.959 6 D HN 0.522 nan 8.370 nan 0.000 0.452 7 K N 0.003 120.393 120.400 -0.017 0.000 2.097 7 K HA -0.039 4.280 4.320 -0.001 0.000 0.205 7 K C 2.217 178.790 176.600 -0.046 0.000 1.050 7 K CA 0.999 57.263 56.287 -0.038 0.000 0.938 7 K CB -0.148 32.340 32.500 -0.019 0.000 0.718 7 K HN 0.028 nan 8.250 nan 0.000 0.442 8 T N 1.685 116.223 114.554 -0.026 0.000 2.684 8 T HA -0.129 4.220 4.350 -0.001 0.000 0.267 8 T C 1.579 176.267 174.700 -0.020 0.000 1.036 8 T CA 1.531 63.619 62.100 -0.020 0.000 1.148 8 T CB -0.276 68.585 68.868 -0.011 0.000 0.863 8 T HN 0.197 nan 8.240 nan 0.000 0.436 9 N N 0.766 119.454 118.700 -0.020 0.000 2.120 9 N HA -0.050 4.689 4.740 -0.001 0.000 0.188 9 N C 1.970 177.469 175.510 -0.019 0.000 1.024 9 N CA 0.715 53.758 53.050 -0.013 0.000 0.852 9 N CB -0.773 37.707 38.487 -0.012 0.000 1.003 9 N HN 0.211 nan 8.380 nan 0.000 0.424 10 V N 1.578 121.449 119.914 -0.072 0.000 2.307 10 V HA -0.180 3.939 4.120 -0.001 0.000 0.245 10 V C 2.175 178.208 176.094 -0.101 0.000 1.045 10 V CA 1.450 63.654 62.300 -0.160 0.000 1.024 10 V CB -0.357 31.221 31.823 -0.409 0.000 0.651 10 V HN 0.293 nan 8.190 nan 0.000 0.449 11 K N 0.243 120.594 120.400 -0.082 0.000 2.063 11 K HA -0.156 4.163 4.320 -0.001 0.000 0.208 11 K C 2.296 178.918 176.600 0.037 0.000 1.048 11 K CA 1.552 57.829 56.287 -0.018 0.000 0.928 11 K CB -0.413 32.071 32.500 -0.027 0.000 0.713 11 K HN 0.481 nan 8.250 nan 0.000 0.442 12 A N 1.394 124.230 122.820 0.026 0.000 1.898 12 A HA -0.082 4.237 4.320 -0.001 0.000 0.216 12 A C 2.357 179.982 177.584 0.069 0.000 1.181 12 A CA 1.762 53.822 52.037 0.039 0.000 0.620 12 A CB -0.629 18.388 19.000 0.027 0.000 0.819 12 A HN 0.332 nan 8.150 nan 0.000 0.442 13 A N -1.595 121.282 122.820 0.095 0.000 1.873 13 A HA -0.168 4.151 4.320 -0.001 0.000 0.215 13 A C 2.163 179.866 177.584 0.199 0.000 1.186 13 A CA 1.263 53.389 52.037 0.149 0.000 0.616 13 A CB -0.906 18.203 19.000 0.182 0.000 0.823 13 A HN 0.814 nan 8.150 nan 0.000 0.442 14 W N 0.699 121.992 121.300 -0.011 0.000 2.402 14 W HA -0.108 4.552 4.660 -0.001 0.000 0.286 14 W C 2.095 178.614 176.519 -0.001 0.000 1.221 14 W CA 1.123 58.465 57.345 -0.005 0.000 1.257 14 W CB -0.197 29.229 29.460 -0.057 0.000 1.120 14 W HN 0.424 nan 8.180 nan 0.000 0.551 15 G N 0.851 109.704 108.800 0.088 0.000 2.440 15 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.218 15 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.218 15 G C 1.609 176.480 174.900 -0.049 0.000 1.154 15 G CA 0.739 45.840 45.100 0.002 0.000 0.767 15 G HN 0.064 nan 8.290 nan 0.000 0.552 16 K N 0.254 120.643 120.400 -0.018 0.000 2.097 16 K HA 0.018 4.337 4.320 -0.001 0.000 0.205 16 K C 2.642 179.211 176.600 -0.051 0.000 1.050 16 K CA 0.640 56.920 56.287 -0.011 0.000 0.938 16 K CB -0.625 31.895 32.500 0.033 0.000 0.718 16 K HN 0.271 nan 8.250 nan 0.000 0.442 17 V N 0.756 120.590 119.914 -0.134 0.000 2.324 17 V HA -0.245 3.874 4.120 -0.001 0.000 0.250 17 V C 1.842 177.739 176.094 -0.329 0.000 1.060 17 V CA 1.881 64.018 62.300 -0.273 0.000 1.042 17 V CB -1.263 30.199 31.823 -0.601 0.000 0.650 17 V HN 0.633 nan 8.190 nan 0.000 0.450 18 G N 0.057 108.653 108.800 -0.340 0.000 2.651 18 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.315 18 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.315 18 G C 1.096 175.802 174.900 -0.323 0.000 1.258 18 G CA 0.762 45.704 45.100 -0.262 0.000 1.002 18 G HN 1.228 nan 8.290 nan 0.000 0.551 19 A N -1.004 121.627 122.820 -0.316 0.000 2.172 19 A HA 0.095 4.415 4.320 -0.001 0.000 0.216 19 A C 1.720 179.002 177.584 -0.504 0.000 1.154 19 A CA 1.964 53.779 52.037 -0.371 0.000 0.701 19 A CB -0.529 18.257 19.000 -0.356 0.000 0.789 19 A HN 0.720 nan 8.150 nan 0.000 0.465 20 H N -0.859 117.918 119.070 -0.489 0.000 2.539 20 H HA 0.259 4.814 4.556 -0.002 0.000 0.267 20 H C 2.222 177.026 175.328 -0.873 0.000 0.982 20 H CA 0.587 56.188 56.048 -0.745 0.000 1.146 20 H CB -0.098 28.953 29.762 -1.184 0.000 1.382 20 H HN 0.568 nan 8.280 nan 0.000 0.577 21 A N 1.085 123.574 122.820 -0.550 0.000 1.892 21 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 21 A C 2.779 180.267 177.584 -0.160 0.000 1.188 21 A CA 1.738 53.514 52.037 -0.435 0.000 0.631 21 A CB -1.127 17.674 19.000 -0.333 0.000 0.822 21 A HN 0.459 nan 8.150 nan 0.000 0.447 22 G N -0.684 108.046 108.800 -0.117 0.000 2.418 22 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.217 22 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.217 22 G C 1.415 176.309 174.900 -0.009 0.000 1.158 22 G CA 1.020 46.103 45.100 -0.029 0.000 0.771 22 G HN 0.670 nan 8.290 nan 0.000 0.545 23 E N -0.430 119.736 120.200 -0.055 0.000 2.058 23 E HA -0.174 4.175 4.350 -0.001 0.000 0.194 23 E C 2.288 178.987 176.600 0.165 0.000 0.997 23 E CA 1.206 57.625 56.400 0.031 0.000 0.801 23 E CB -0.225 29.487 29.700 0.019 0.000 0.746 23 E HN 0.514 nan 8.360 nan 0.000 0.450 24 Y N 0.073 120.335 120.300 -0.064 0.000 2.314 24 Y HA -0.000 4.549 4.550 -0.002 0.000 0.293 24 Y C 2.498 178.412 175.900 0.024 0.000 1.129 24 Y CA 0.862 58.927 58.100 -0.058 0.000 1.201 24 Y CB -1.208 37.177 38.460 -0.125 0.000 0.999 24 Y HN 0.066 nan 8.280 nan 0.000 0.541 25 G N -0.115 108.804 108.800 0.197 0.000 2.418 25 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.217 25 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.217 25 G C 1.977 176.928 174.900 0.085 0.000 1.158 25 G CA 1.235 46.419 45.100 0.140 0.000 0.771 25 G HN 0.438 nan 8.290 nan 0.000 0.545 26 A N 0.657 123.530 122.820 0.088 0.000 1.902 26 A HA -0.037 4.283 4.320 -0.001 0.000 0.217 26 A C 2.163 179.798 177.584 0.084 0.000 1.181 26 A CA 2.032 54.119 52.037 0.084 0.000 0.623 26 A CB -0.477 18.569 19.000 0.075 0.000 0.818 26 A HN 0.494 nan 8.150 nan 0.000 0.443 27 E N -0.068 120.193 120.200 0.101 0.000 2.077 27 E HA -0.128 4.222 4.350 -0.001 0.000 0.193 27 E C 2.129 178.755 176.600 0.044 0.000 0.989 27 E CA 1.039 57.495 56.400 0.092 0.000 0.800 27 E CB -0.272 29.497 29.700 0.116 0.000 0.746 27 E HN 0.521 nan 8.360 nan 0.000 0.452 28 A N 1.125 123.966 122.820 0.036 0.000 1.908 28 A HA -0.172 4.148 4.320 -0.001 0.000 0.218 28 A C 2.213 179.750 177.584 -0.079 0.000 1.181 28 A CA 1.274 53.307 52.037 -0.008 0.000 0.627 28 A CB -0.698 18.316 19.000 0.022 0.000 0.818 28 A HN 0.321 nan 8.150 nan 0.000 0.445 29 L N -0.927 120.232 121.223 -0.107 0.000 2.046 29 L HA -0.222 4.117 4.340 -0.001 0.000 0.208 29 L C 2.674 179.334 176.870 -0.350 0.000 1.077 29 L CA 1.924 56.574 54.840 -0.317 0.000 0.747 29 L CB -0.489 41.476 42.059 -0.156 0.000 0.896 29 L HN 0.624 nan 8.230 nan 0.000 0.432 30 E N 0.386 120.574 120.200 -0.021 0.000 2.051 30 E HA -0.245 4.105 4.350 -0.001 0.000 0.192 30 E C 2.349 178.979 176.600 0.049 0.000 0.991 30 E CA 1.177 57.648 56.400 0.119 0.000 0.799 30 E CB 0.071 29.869 29.700 0.163 0.000 0.748 30 E HN 0.336 nan 8.360 nan 0.000 0.449 31 R N 0.007 120.505 120.500 -0.005 0.000 2.091 31 R HA -0.153 4.187 4.340 -0.001 0.000 0.238 31 R C 2.574 178.865 176.300 -0.015 0.000 1.136 31 R CA 1.798 57.888 56.100 -0.017 0.000 0.959 31 R CB -0.391 29.892 30.300 -0.030 0.000 0.856 31 R HN 0.366 nan 8.270 nan 0.000 0.437 32 M N 0.074 119.641 119.600 -0.056 0.000 2.086 32 M HA -0.178 4.302 4.480 -0.001 0.000 0.261 32 M C 1.452 177.779 176.300 0.046 0.000 1.067 32 M CA 1.825 57.131 55.300 0.011 0.000 1.116 32 M CB -0.050 32.443 32.600 -0.178 0.000 1.348 32 M HN 0.025 nan 8.290 nan 0.000 0.407 33 F N 0.632 120.632 119.950 0.083 0.000 2.171 33 F HA -0.162 4.364 4.527 -0.001 0.000 0.300 33 F C 2.104 177.926 175.800 0.037 0.000 1.090 33 F CA 1.186 59.221 58.000 0.058 0.000 1.293 33 F CB -1.045 37.960 39.000 0.009 0.000 1.013 33 F HN 0.159 nan 8.300 nan 0.000 0.486 34 L N -1.587 119.734 121.223 0.163 0.000 2.131 34 L HA -0.123 4.216 4.340 -0.001 0.000 0.206 34 L C 2.352 179.191 176.870 -0.052 0.000 1.087 34 L CA 1.078 55.951 54.840 0.055 0.000 0.767 34 L CB -0.669 41.407 42.059 0.028 0.000 0.917 34 L HN 0.004 nan 8.230 nan 0.000 0.441 35 S N -0.928 114.671 115.700 -0.168 0.000 2.425 35 S HA 0.091 4.560 4.470 -0.001 0.000 0.225 35 S C 0.274 174.452 174.600 -0.703 0.000 1.024 35 S CA 0.594 58.488 58.200 -0.510 0.000 0.951 35 S CB 0.133 62.849 63.200 -0.807 0.000 0.796 35 S HN 0.176 nan 8.310 nan 0.000 0.498 36 F N 0.813 120.810 119.950 0.078 0.000 2.660 36 F HA 0.407 4.933 4.527 -0.001 0.000 0.352 36 F C -2.352 173.522 175.800 0.124 0.000 1.257 36 F CA -2.420 55.631 58.000 0.085 0.000 1.200 36 F CB 0.977 40.020 39.000 0.073 0.000 1.473 36 F HN -0.055 nan 8.300 nan 0.000 0.561 37 P HA -0.166 nan 4.420 nan 0.000 0.221 37 P C 1.828 179.247 177.300 0.199 0.000 1.145 37 P CA 1.614 64.827 63.100 0.188 0.000 0.795 37 P CB -0.106 31.660 31.700 0.111 0.000 0.775 38 T N -3.510 111.164 114.554 0.200 0.000 2.897 38 T HA -0.178 4.171 4.350 -0.001 0.000 0.271 38 T C 1.673 176.509 174.700 0.227 0.000 1.084 38 T CA 1.942 64.143 62.100 0.168 0.000 1.123 38 T CB -1.805 67.151 68.868 0.147 0.000 0.865 38 T HN 0.252 nan 8.240 nan 0.000 0.496 39 T N -0.128 114.624 114.554 0.331 0.000 3.007 39 T HA 0.065 4.414 4.350 -0.001 0.000 0.270 39 T C 1.774 176.828 174.700 0.590 0.000 1.107 39 T CA 0.579 62.963 62.100 0.473 0.000 1.118 39 T CB -0.441 68.672 68.868 0.409 0.000 0.889 39 T HN 0.455 nan 8.240 nan 0.000 0.506 40 K N 1.354 122.000 120.400 0.410 0.000 2.362 40 K HA -0.056 4.264 4.320 -0.001 0.000 0.200 40 K C 2.586 179.276 176.600 0.150 0.000 1.046 40 K CA 1.498 57.927 56.287 0.238 0.000 0.952 40 K CB -0.458 32.086 32.500 0.073 0.000 0.753 40 K HN 0.691 nan 8.250 nan 0.000 0.466 41 T N -1.612 112.971 114.554 0.048 0.000 2.929 41 T HA -0.171 4.178 4.350 -0.001 0.000 0.271 41 T C 1.473 176.000 174.700 -0.289 0.000 1.085 41 T CA 0.973 62.972 62.100 -0.167 0.000 1.125 41 T CB -0.328 68.349 68.868 -0.317 0.000 0.874 41 T HN 0.192 nan 8.240 nan 0.000 0.494 42 Y N 0.074 120.387 120.300 0.021 0.000 2.490 42 Y HA 0.420 4.969 4.550 -0.002 0.000 0.281 42 Y C 0.401 175.979 175.900 -0.537 0.000 1.174 42 Y CA -0.913 57.036 58.100 -0.252 0.000 1.295 42 Y CB 0.027 38.273 38.460 -0.356 0.000 1.062 42 Y HN 0.249 nan 8.280 nan 0.000 0.522 43 F N 0.248 120.174 119.950 -0.040 0.000 2.679 43 F HA 0.351 4.878 4.527 -0.001 0.000 0.354 43 F C -1.832 173.903 175.800 -0.108 0.000 1.423 43 F CA -2.205 55.636 58.000 -0.266 0.000 1.141 43 F CB 0.595 39.192 39.000 -0.671 0.000 1.168 43 F HN -0.127 nan 8.300 nan 0.000 0.530 44 P HA -0.170 nan 4.420 nan 0.000 0.226 44 P C 1.038 178.468 177.300 0.217 0.000 1.153 44 P CA 1.516 64.707 63.100 0.153 0.000 0.777 44 P CB -0.123 31.636 31.700 0.098 0.000 0.794 45 H N -3.288 115.867 119.070 0.142 0.000 2.551 45 H HA 0.226 4.782 4.556 -0.001 0.000 0.271 45 H C -0.002 175.511 175.328 0.308 0.000 0.984 45 H CA -0.683 55.479 56.048 0.190 0.000 1.164 45 H CB -0.685 29.186 29.762 0.181 0.000 1.437 45 H HN -0.014 nan 8.280 nan 0.000 0.550 46 F N 2.474 122.247 119.950 -0.295 0.000 2.399 46 F HA 0.211 4.740 4.527 0.003 0.000 0.334 46 F C 0.466 176.169 175.800 -0.161 0.000 1.097 46 F CA -1.569 56.276 58.000 -0.258 0.000 1.076 46 F CB 1.278 40.096 39.000 -0.305 0.000 1.162 46 F HN -0.003 nan 8.300 nan 0.000 0.495 47 D N 3.270 123.640 120.400 -0.050 0.000 2.371 47 D HA 0.114 4.753 4.640 -0.001 0.000 0.256 47 D C 0.384 176.653 176.300 -0.052 0.000 1.193 47 D CA 0.442 54.409 54.000 -0.054 0.000 0.881 47 D CB 0.590 41.344 40.800 -0.077 0.000 1.143 47 D HN 0.521 nan 8.370 nan 0.000 0.473 48 L N 2.069 123.246 121.223 -0.077 0.000 2.616 48 L HA 0.167 4.506 4.340 -0.001 0.000 0.229 48 L C 0.958 177.811 176.870 -0.028 0.000 1.110 48 L CA -0.214 54.538 54.840 -0.146 0.000 0.884 48 L CB 0.086 41.911 42.059 -0.391 0.000 1.115 48 L HN 0.201 nan 8.230 nan 0.000 0.481 49 S N -1.346 114.355 115.700 0.001 0.000 2.614 49 S HA 0.105 4.574 4.470 -0.001 0.000 0.265 49 S C -0.072 174.578 174.600 0.083 0.000 1.303 49 S CA -0.386 57.846 58.200 0.053 0.000 1.000 49 S CB 0.494 63.719 63.200 0.041 0.000 0.935 49 S HN 0.219 nan 8.310 nan 0.000 0.551 50 H N 0.159 119.245 119.070 0.028 0.000 3.094 50 H HA 0.308 4.863 4.556 -0.002 0.000 0.320 50 H C 1.340 176.681 175.328 0.021 0.000 1.000 50 H CA 1.697 57.764 56.048 0.031 0.000 1.413 50 H CB -0.188 29.589 29.762 0.025 0.000 1.405 50 H HN 0.836 nan 8.280 nan 0.000 0.586 51 G N 3.112 111.637 108.800 -0.459 0.000 2.141 51 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.242 51 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.242 51 G C 0.363 175.181 174.900 -0.136 0.000 0.982 51 G CA 0.341 45.268 45.100 -0.289 0.000 0.662 51 G HN 0.864 nan 8.290 nan 0.000 0.527 52 S N 0.185 115.824 115.700 -0.102 0.000 2.516 52 S HA 0.586 5.056 4.470 -0.001 0.000 0.282 52 S C 1.866 176.416 174.600 -0.085 0.000 1.286 52 S CA 0.711 58.864 58.200 -0.079 0.000 1.066 52 S CB 0.952 64.118 63.200 -0.056 0.000 0.884 52 S HN 1.617 nan 8.310 nan 0.000 0.491 53 A N 4.775 127.536 122.820 -0.098 0.000 1.933 53 A HA -0.116 4.203 4.320 -0.001 0.000 0.218 53 A C 2.123 179.630 177.584 -0.128 0.000 1.175 53 A CA 1.604 53.584 52.037 -0.094 0.000 0.628 53 A CB -0.649 18.297 19.000 -0.089 0.000 0.814 53 A HN 0.933 nan 8.150 nan 0.000 0.444 54 Q N -0.671 118.981 119.800 -0.248 0.000 2.079 54 Q HA -0.079 4.260 4.340 -0.001 0.000 0.200 54 Q C 2.099 177.982 176.000 -0.194 0.000 0.974 54 Q CA 1.531 57.054 55.803 -0.467 0.000 0.840 54 Q CB -0.241 27.813 28.738 -1.140 0.000 0.898 54 Q HN 0.487 nan 8.270 nan 0.000 0.430 55 V N 1.167 121.066 119.914 -0.025 0.000 2.427 55 V HA -0.254 3.865 4.120 -0.001 0.000 0.248 55 V C 1.989 178.178 176.094 0.158 0.000 1.051 55 V CA 1.672 64.095 62.300 0.205 0.000 1.048 55 V CB -0.392 31.553 31.823 0.203 0.000 0.666 55 V HN 0.284 nan 8.190 nan 0.000 0.456 56 K N 0.271 120.708 120.400 0.062 0.000 2.026 56 K HA -0.116 4.203 4.320 -0.001 0.000 0.208 56 K C 2.275 178.919 176.600 0.073 0.000 1.048 56 K CA 1.533 57.849 56.287 0.048 0.000 0.929 56 K CB -0.656 31.846 32.500 0.003 0.000 0.713 56 K HN 0.551 nan 8.250 nan 0.000 0.439 57 G N 0.304 109.149 108.800 0.074 0.000 2.418 57 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.217 57 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.217 57 G C 1.332 176.349 174.900 0.196 0.000 1.158 57 G CA 1.148 46.309 45.100 0.102 0.000 0.771 57 G HN 0.337 nan 8.290 nan 0.000 0.545 58 H N 0.865 120.039 119.070 0.173 0.000 2.357 58 H HA 0.031 4.586 4.556 -0.002 0.000 0.301 58 H C 2.671 178.114 175.328 0.190 0.000 1.082 58 H CA 1.733 57.932 56.048 0.252 0.000 1.342 58 H CB -0.627 29.390 29.762 0.426 0.000 1.389 58 H HN 0.210 nan 8.280 nan 0.000 0.511 59 G N 0.286 109.134 108.800 0.081 0.000 2.440 59 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.218 59 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.218 59 G C 1.789 176.707 174.900 0.030 0.000 1.154 59 G CA 1.129 46.238 45.100 0.015 0.000 0.767 59 G HN 0.400 nan 8.290 nan 0.000 0.552 60 K N 0.898 121.331 120.400 0.054 0.000 2.057 60 K HA -0.027 4.293 4.320 -0.001 0.000 0.207 60 K C 2.412 179.053 176.600 0.069 0.000 1.049 60 K CA 1.500 57.822 56.287 0.057 0.000 0.931 60 K CB -0.276 32.255 32.500 0.052 0.000 0.714 60 K HN 0.301 nan 8.250 nan 0.000 0.440 61 K N -0.224 120.220 120.400 0.074 0.000 2.057 61 K HA -0.089 4.230 4.320 -0.001 0.000 0.207 61 K C 2.003 178.640 176.600 0.062 0.000 1.049 61 K CA 1.497 57.837 56.287 0.089 0.000 0.931 61 K CB -0.251 32.339 32.500 0.149 0.000 0.714 61 K HN -0.048 nan 8.250 nan 0.000 0.440 62 V N 1.649 121.551 119.914 -0.021 0.000 2.287 62 V HA -0.308 3.811 4.120 -0.001 0.000 0.248 62 V C 2.421 178.567 176.094 0.086 0.000 1.053 62 V CA 2.168 64.461 62.300 -0.010 0.000 1.027 62 V CB -0.819 30.939 31.823 -0.108 0.000 0.646 62 V HN 0.393 nan 8.190 nan 0.000 0.447 63 A N -0.145 122.760 122.820 0.141 0.000 1.908 63 A HA -0.274 4.045 4.320 -0.001 0.000 0.218 63 A C 1.990 179.740 177.584 0.277 0.000 1.181 63 A CA 2.158 54.368 52.037 0.288 0.000 0.627 63 A CB -0.696 18.453 19.000 0.249 0.000 0.818 63 A HN 0.552 nan 8.150 nan 0.000 0.445 64 D N -0.053 120.452 120.400 0.175 0.000 2.144 64 D HA -0.030 4.609 4.640 -0.001 0.000 0.199 64 D C 2.200 178.583 176.300 0.139 0.000 0.984 64 D CA 1.448 55.541 54.000 0.155 0.000 0.834 64 D CB -0.403 40.464 40.800 0.112 0.000 0.955 64 D HN 0.433 nan 8.370 nan 0.000 0.465 65 A N 0.480 123.366 122.820 0.111 0.000 1.930 65 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 65 A C 2.350 179.966 177.584 0.054 0.000 1.175 65 A CA 0.810 52.896 52.037 0.081 0.000 0.627 65 A CB -0.687 18.355 19.000 0.070 0.000 0.815 65 A HN 0.208 nan 8.150 nan 0.000 0.443 66 L N -0.849 120.391 121.223 0.029 0.000 2.093 66 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 66 L C 2.752 179.550 176.870 -0.120 0.000 1.085 66 L CA 1.655 56.434 54.840 -0.101 0.000 0.755 66 L CB -0.899 40.964 42.059 -0.327 0.000 0.904 66 L HN 0.319 nan 8.230 nan 0.000 0.435 67 T N -0.623 113.990 114.554 0.099 0.000 2.746 67 T HA -0.201 4.149 4.350 -0.001 0.000 0.267 67 T C 1.702 176.478 174.700 0.128 0.000 1.039 67 T CA 1.818 64.050 62.100 0.220 0.000 1.142 67 T CB -0.310 68.775 68.868 0.362 0.000 0.866 67 T HN 0.285 nan 8.240 nan 0.000 0.444 68 N N 1.204 119.983 118.700 0.131 0.000 2.120 68 N HA -0.039 4.700 4.740 -0.001 0.000 0.188 68 N C 1.912 177.530 175.510 0.180 0.000 1.024 68 N CA 1.408 54.556 53.050 0.162 0.000 0.852 68 N CB -0.421 38.156 38.487 0.150 0.000 1.003 68 N HN 0.352 nan 8.380 nan 0.000 0.424 69 A N -0.124 122.774 122.820 0.131 0.000 1.940 69 A HA -0.093 4.227 4.320 -0.001 0.000 0.219 69 A C 2.382 180.079 177.584 0.189 0.000 1.176 69 A CA 1.632 53.767 52.037 0.163 0.000 0.631 69 A CB -0.891 18.186 19.000 0.128 0.000 0.814 69 A HN 0.186 nan 8.150 nan 0.000 0.446 70 V N -0.228 119.737 119.914 0.084 0.000 2.343 70 V HA -0.235 3.884 4.120 -0.001 0.000 0.247 70 V C 3.031 179.108 176.094 -0.028 0.000 1.051 70 V CA 1.876 64.138 62.300 -0.062 0.000 1.036 70 V CB -1.200 30.500 31.823 -0.205 0.000 0.654 70 V HN 0.613 nan 8.190 nan 0.000 0.451 71 A N -0.856 121.953 122.820 -0.018 0.000 1.972 71 A HA -0.199 4.120 4.320 -0.001 0.000 0.219 71 A C 1.534 178.937 177.584 -0.303 0.000 1.169 71 A CA 1.619 53.572 52.037 -0.140 0.000 0.635 71 A CB -0.580 18.333 19.000 -0.145 0.000 0.810 71 A HN 0.750 nan 8.150 nan 0.000 0.446 72 H N -1.918 117.174 119.070 0.036 0.000 2.502 72 H HA 0.326 4.881 4.556 -0.001 0.000 0.268 72 H C 1.011 176.365 175.328 0.042 0.000 1.177 72 H CA 0.038 56.106 56.048 0.034 0.000 0.961 72 H CB 0.703 30.483 29.762 0.031 0.000 1.737 72 H HN 0.135 nan 8.280 nan 0.000 0.569 73 V N 0.199 120.172 119.914 0.098 0.000 2.720 73 V HA -0.195 3.924 4.120 -0.001 0.000 0.256 73 V C 0.949 177.096 176.094 0.089 0.000 1.082 73 V CA 2.002 64.366 62.300 0.108 0.000 1.101 73 V CB 0.040 31.898 31.823 0.058 0.000 0.693 73 V HN 0.610 nan 8.190 nan 0.000 0.479 74 D N -0.627 119.817 120.400 0.074 0.000 2.340 74 D HA 0.088 4.727 4.640 -0.001 0.000 0.217 74 D C 0.319 176.654 176.300 0.058 0.000 1.081 74 D CA 0.436 54.470 54.000 0.056 0.000 0.842 74 D CB 0.567 41.392 40.800 0.042 0.000 0.934 74 D HN 0.526 nan 8.370 nan 0.000 0.511 75 D N -0.204 120.243 120.400 0.078 0.000 2.914 75 D HA 0.129 4.768 4.640 -0.001 0.000 0.349 75 D C 1.494 177.817 176.300 0.039 0.000 1.540 75 D CA -0.056 53.977 54.000 0.055 0.000 0.778 75 D CB 0.159 40.998 40.800 0.065 0.000 1.213 75 D HN -0.178 nan 8.370 nan 0.000 0.451 76 M N -0.041 119.581 119.600 0.038 0.000 2.149 76 M HA -0.016 4.463 4.480 -0.001 0.000 0.261 76 M C -0.823 175.463 176.300 -0.022 0.000 1.064 76 M CA 1.536 56.844 55.300 0.014 0.000 1.102 76 M CB -1.183 31.417 32.600 0.000 0.000 1.369 76 M HN 0.074 nan 8.290 nan 0.000 0.408 77 P HA -0.121 nan 4.420 nan 0.000 0.218 77 P C 0.421 177.703 177.300 -0.030 0.000 1.148 77 P CA 1.407 64.487 63.100 -0.034 0.000 0.822 77 P CB -0.159 31.523 31.700 -0.029 0.000 0.784 78 N N -1.018 117.664 118.700 -0.031 0.000 2.336 78 N HA 0.032 4.771 4.740 -0.001 0.000 0.177 78 N C 1.765 177.234 175.510 -0.068 0.000 1.018 78 N CA 0.734 53.759 53.050 -0.041 0.000 0.878 78 N CB -0.543 37.920 38.487 -0.040 0.000 0.997 78 N HN -0.029 nan 8.380 nan 0.000 0.433 79 A N 0.728 123.493 122.820 -0.092 0.000 1.972 79 A HA -0.022 4.297 4.320 -0.001 0.000 0.219 79 A C 1.587 179.135 177.584 -0.060 0.000 1.169 79 A CA 1.075 53.031 52.037 -0.135 0.000 0.635 79 A CB -0.437 18.475 19.000 -0.146 0.000 0.810 79 A HN 0.224 nan 8.150 nan 0.000 0.446 80 L N 0.517 121.720 121.223 -0.034 0.000 2.741 80 L HA 0.054 4.393 4.340 -0.001 0.000 0.237 80 L C 2.193 179.060 176.870 -0.005 0.000 1.178 80 L CA 0.488 55.319 54.840 -0.015 0.000 0.973 80 L CB 0.022 42.061 42.059 -0.032 0.000 1.255 80 L HN 0.517 nan 8.230 nan 0.000 0.498 81 S N 0.442 116.137 115.700 -0.009 0.000 2.368 81 S HA -0.220 4.249 4.470 -0.001 0.000 0.225 81 S C 2.177 176.793 174.600 0.027 0.000 1.030 81 S CA 1.047 59.249 58.200 0.003 0.000 0.999 81 S CB -0.213 62.986 63.200 -0.002 0.000 0.844 81 S HN 0.387 nan 8.310 nan 0.000 0.459 82 A N 1.486 124.325 122.820 0.033 0.000 1.933 82 A HA 0.126 4.446 4.320 -0.001 0.000 0.218 82 A C 2.236 179.867 177.584 0.079 0.000 1.175 82 A CA 1.461 53.529 52.037 0.051 0.000 0.628 82 A CB -0.827 18.201 19.000 0.045 0.000 0.814 82 A HN 0.493 nan 8.150 nan 0.000 0.444 83 L N 0.758 122.037 121.223 0.092 0.000 2.093 83 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 83 L C 2.829 179.826 176.870 0.212 0.000 1.085 83 L CA 2.499 57.441 54.840 0.169 0.000 0.755 83 L CB -0.591 41.554 42.059 0.144 0.000 0.904 83 L HN 0.532 nan 8.230 nan 0.000 0.435 84 S N -1.713 114.043 115.700 0.093 0.000 2.383 84 S HA -0.177 4.293 4.470 -0.001 0.000 0.227 84 S C 1.732 176.352 174.600 0.034 0.000 1.026 84 S CA 1.105 59.340 58.200 0.059 0.000 0.981 84 S CB -0.683 62.513 63.200 -0.006 0.000 0.818 84 S HN 0.449 nan 8.310 nan 0.000 0.472 85 D N 1.632 122.053 120.400 0.034 0.000 2.123 85 D HA -0.045 4.594 4.640 -0.001 0.000 0.196 85 D C 1.902 178.203 176.300 0.002 0.000 0.992 85 D CA 1.049 55.065 54.000 0.028 0.000 0.833 85 D CB -0.570 40.307 40.800 0.128 0.000 0.954 85 D HN 0.381 nan 8.370 nan 0.000 0.455 86 L N 0.382 121.638 121.223 0.055 0.000 2.017 86 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 86 L C 2.016 178.842 176.870 -0.073 0.000 1.073 86 L CA 1.935 56.778 54.840 0.005 0.000 0.745 86 L CB -0.557 41.505 42.059 0.004 0.000 0.894 86 L HN 0.035 nan 8.230 nan 0.000 0.432 87 H N -0.778 118.287 119.070 -0.008 0.000 2.389 87 H HA 0.070 4.626 4.556 -0.001 0.000 0.299 87 H C 2.166 177.335 175.328 -0.266 0.000 1.081 87 H CA 1.393 57.457 56.048 0.027 0.000 1.345 87 H CB -0.371 29.546 29.762 0.259 0.000 1.393 87 H HN 0.494 nan 8.280 nan 0.000 0.520 88 A N 0.345 122.964 122.820 -0.335 0.000 1.898 88 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 88 A C 1.475 178.650 177.584 -0.681 0.000 1.181 88 A CA 1.723 53.240 52.037 -0.867 0.000 0.620 88 A CB -0.207 18.332 19.000 -0.769 0.000 0.819 88 A HN 0.462 nan 8.150 nan 0.000 0.442 89 H N -1.654 117.298 119.070 -0.197 0.000 2.639 89 H HA 0.217 4.772 4.556 -0.001 0.000 0.267 89 H C 1.339 176.596 175.328 -0.119 0.000 0.958 89 H CA 0.910 56.875 56.048 -0.139 0.000 1.221 89 H CB 0.373 30.085 29.762 -0.083 0.000 1.446 89 H HN 0.357 nan 8.280 nan 0.000 0.512 90 K N 0.345 120.723 120.400 -0.037 0.000 2.378 90 K HA 0.225 4.544 4.320 -0.001 0.000 0.222 90 K C 2.254 178.799 176.600 -0.091 0.000 1.178 90 K CA -0.070 56.184 56.287 -0.054 0.000 0.827 90 K CB -0.219 32.253 32.500 -0.048 0.000 1.412 90 K HN 0.046 nan 8.250 nan 0.000 0.443 91 L N 1.037 122.179 121.223 -0.135 0.000 2.017 91 L HA -0.011 4.329 4.340 -0.001 0.000 0.208 91 L C 0.518 177.349 176.870 -0.064 0.000 1.073 91 L CA 0.877 55.633 54.840 -0.139 0.000 0.745 91 L CB -0.442 41.463 42.059 -0.256 0.000 0.894 91 L HN 0.304 nan 8.230 nan 0.000 0.432 92 R N -0.808 119.638 120.500 -0.090 0.000 3.525 92 R HA -0.135 4.204 4.340 -0.001 0.000 0.276 92 R C -0.505 175.879 176.300 0.141 0.000 1.116 92 R CA -0.127 55.933 56.100 -0.065 0.000 0.745 92 R CB -2.190 28.072 30.300 -0.063 0.000 1.185 92 R HN 0.108 nan 8.270 nan 0.000 0.454 93 V N 1.436 121.421 119.914 0.118 0.000 2.529 93 V HA -0.044 4.076 4.120 -0.001 0.000 0.292 93 V C 1.264 177.469 176.094 0.184 0.000 1.028 93 V CA 0.169 62.362 62.300 -0.179 0.000 1.074 93 V CB 0.931 32.516 31.823 -0.396 0.000 0.958 93 V HN 0.189 nan 8.190 nan 0.000 0.481 94 D N 6.850 127.348 120.400 0.165 0.000 2.493 94 D HA 0.020 4.660 4.640 -0.001 0.000 0.240 94 D C -1.482 174.923 176.300 0.175 0.000 1.142 94 D CA -1.128 53.007 54.000 0.226 0.000 0.872 94 D CB 1.785 42.718 40.800 0.223 0.000 1.173 94 D HN 0.285 nan 8.370 nan 0.000 0.467 95 P HA -0.185 nan 4.420 nan 0.000 0.218 95 P C 1.520 178.893 177.300 0.123 0.000 1.146 95 P CA 0.942 64.053 63.100 0.018 0.000 0.820 95 P CB 0.020 31.581 31.700 -0.231 0.000 0.778 96 V N -2.710 117.244 119.914 0.067 0.000 2.688 96 V HA -0.256 3.864 4.120 -0.001 0.000 0.256 96 V C 1.547 177.647 176.094 0.010 0.000 1.084 96 V CA 2.126 64.445 62.300 0.031 0.000 1.103 96 V CB -1.880 29.954 31.823 0.017 0.000 0.688 96 V HN 0.057 nan 8.190 nan 0.000 0.480 97 N N 0.224 118.927 118.700 0.006 0.000 2.396 97 N HA 0.089 4.828 4.740 -0.001 0.000 0.180 97 N C 1.385 176.772 175.510 -0.205 0.000 1.028 97 N CA 1.313 54.287 53.050 -0.126 0.000 0.893 97 N CB -0.380 37.984 38.487 -0.205 0.000 0.967 97 N HN 0.546 nan 8.380 nan 0.000 0.440 98 F N 1.367 121.243 119.950 -0.124 0.000 2.216 98 F HA -0.048 4.479 4.527 -0.000 0.000 0.300 98 F C 2.032 177.764 175.800 -0.113 0.000 1.085 98 F CA 0.964 58.889 58.000 -0.126 0.000 1.326 98 F CB -0.147 38.755 39.000 -0.163 0.000 1.027 98 F HN -0.062 nan 8.300 nan 0.000 0.497 99 K N 0.210 120.632 120.400 0.037 0.000 2.147 99 K HA -0.112 4.207 4.320 -0.001 0.000 0.205 99 K C 1.944 178.497 176.600 -0.080 0.000 1.049 99 K CA 1.035 57.308 56.287 -0.023 0.000 0.936 99 K CB -0.277 32.192 32.500 -0.052 0.000 0.722 99 K HN 0.300 nan 8.250 nan 0.000 0.446 100 L N 0.193 121.305 121.223 -0.184 0.000 2.044 100 L HA -0.148 4.191 4.340 -0.001 0.000 0.205 100 L C 2.318 179.134 176.870 -0.090 0.000 1.075 100 L CA 0.479 55.125 54.840 -0.324 0.000 0.747 100 L CB -0.440 41.300 42.059 -0.531 0.000 0.903 100 L HN 0.142 nan 8.230 nan 0.000 0.435 101 L N -0.400 120.770 121.223 -0.088 0.000 2.046 101 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 101 L C 2.593 179.466 176.870 0.005 0.000 1.077 101 L CA 1.687 56.495 54.840 -0.052 0.000 0.747 101 L CB -0.512 41.485 42.059 -0.104 0.000 0.896 101 L HN 0.086 nan 8.230 nan 0.000 0.432 102 S N -1.298 114.415 115.700 0.022 0.000 2.359 102 S HA -0.288 4.181 4.470 -0.001 0.000 0.224 102 S C 1.950 176.610 174.600 0.101 0.000 1.035 102 S CA 1.513 59.745 58.200 0.055 0.000 1.018 102 S CB -0.656 62.574 63.200 0.049 0.000 0.876 102 S HN 0.768 nan 8.310 nan 0.000 0.448 103 H N 0.530 119.618 119.070 0.031 0.000 2.352 103 H HA -0.075 4.480 4.556 -0.001 0.000 0.299 103 H C 2.084 177.461 175.328 0.081 0.000 1.097 103 H CA 1.816 57.907 56.048 0.071 0.000 1.311 103 H CB -0.685 29.123 29.762 0.076 0.000 1.377 103 H HN 0.376 nan 8.280 nan 0.000 0.504 104 C N 0.011 119.315 119.300 0.006 0.000 2.435 104 C HA -0.030 4.429 4.460 -0.001 0.000 0.279 104 C C 2.915 177.865 174.990 -0.067 0.000 1.321 104 C CA 0.707 59.692 59.018 -0.055 0.000 1.752 104 C CB -1.102 26.665 27.740 0.044 0.000 1.959 104 C HN 0.555 nan 8.230 nan 0.000 0.500 105 L N 0.153 121.372 121.223 -0.007 0.000 2.046 105 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 105 L C 2.594 179.478 176.870 0.024 0.000 1.077 105 L CA 1.368 56.235 54.840 0.046 0.000 0.747 105 L CB -0.551 41.568 42.059 0.100 0.000 0.896 105 L HN 0.364 nan 8.230 nan 0.000 0.432 106 L N -1.021 120.203 121.223 0.003 0.000 2.012 106 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 106 L C 2.546 179.269 176.870 -0.245 0.000 1.073 106 L CA 1.100 55.929 54.840 -0.018 0.000 0.748 106 L CB -0.549 41.542 42.059 0.054 0.000 0.891 106 L HN 0.086 nan 8.230 nan 0.000 0.431 107 V N -0.538 119.197 119.914 -0.299 0.000 2.332 107 V HA -0.304 3.815 4.120 -0.001 0.000 0.248 107 V C 2.552 178.455 176.094 -0.318 0.000 1.055 107 V CA 2.378 64.471 62.300 -0.345 0.000 1.038 107 V CB -0.828 30.792 31.823 -0.338 0.000 0.651 107 V HN 0.500 nan 8.190 nan 0.000 0.450 108 T N 0.607 115.028 114.554 -0.221 0.000 2.684 108 T HA -0.164 4.186 4.350 -0.001 0.000 0.267 108 T C 1.879 176.429 174.700 -0.250 0.000 1.036 108 T CA 1.735 63.722 62.100 -0.188 0.000 1.148 108 T CB -0.346 68.468 68.868 -0.091 0.000 0.863 108 T HN 0.320 nan 8.240 nan 0.000 0.436 109 L N 0.826 121.916 121.223 -0.221 0.000 2.046 109 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 109 L C 3.093 179.682 176.870 -0.468 0.000 1.077 109 L CA 1.250 55.964 54.840 -0.210 0.000 0.747 109 L CB -0.785 41.286 42.059 0.022 0.000 0.896 109 L HN 0.237 nan 8.230 nan 0.000 0.432 110 A N 0.255 122.520 122.820 -0.925 0.000 1.908 110 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 110 A C 2.498 179.757 177.584 -0.542 0.000 1.181 110 A CA 1.914 53.255 52.037 -1.161 0.000 0.627 110 A CB -0.767 17.482 19.000 -1.252 0.000 0.818 110 A HN 0.415 nan 8.150 nan 0.000 0.445 111 A N -2.163 120.381 122.820 -0.461 0.000 2.067 111 A HA -0.112 4.207 4.320 -0.001 0.000 0.219 111 A C 1.848 179.121 177.584 -0.519 0.000 1.158 111 A CA 1.423 53.196 52.037 -0.442 0.000 0.661 111 A CB -0.582 18.136 19.000 -0.470 0.000 0.801 111 A HN 0.686 nan 8.150 nan 0.000 0.452 112 H N -1.894 116.968 119.070 -0.347 0.000 2.827 112 H HA 0.339 4.894 4.556 -0.002 0.000 0.269 112 H C -0.272 174.960 175.328 -0.160 0.000 1.031 112 H CA 0.151 56.018 56.048 -0.302 0.000 1.202 112 H CB 0.502 29.923 29.762 -0.568 0.000 1.511 112 H HN 0.305 nan 8.280 nan 0.000 0.517 113 L N 3.047 124.243 121.223 -0.045 0.000 2.679 113 L HA 0.203 4.543 4.340 -0.001 0.000 0.238 113 L C -1.534 175.363 176.870 0.045 0.000 1.330 113 L CA -1.325 53.534 54.840 0.032 0.000 0.935 113 L CB 1.410 43.528 42.059 0.098 0.000 1.243 113 L HN -0.062 nan 8.230 nan 0.000 0.484 114 P HA -0.222 nan 4.420 nan 0.000 0.215 114 P C 1.408 178.745 177.300 0.062 0.000 1.157 114 P CA 1.551 64.666 63.100 0.025 0.000 0.874 114 P CB 0.502 32.202 31.700 0.000 0.000 0.790 115 A N -0.146 122.708 122.820 0.058 0.000 1.898 115 A HA -0.139 4.180 4.320 -0.001 0.000 0.214 115 A C 2.333 179.965 177.584 0.080 0.000 1.183 115 A CA 1.673 53.745 52.037 0.059 0.000 0.622 115 A CB -1.151 17.875 19.000 0.043 0.000 0.824 115 A HN 0.163 nan 8.150 nan 0.000 0.444 116 E N -1.262 118.999 120.200 0.102 0.000 2.216 116 E HA -0.017 4.332 4.350 -0.001 0.000 0.192 116 E C 0.303 176.998 176.600 0.158 0.000 0.988 116 E CA 0.221 56.690 56.400 0.115 0.000 0.834 116 E CB -0.198 29.573 29.700 0.119 0.000 0.772 116 E HN 0.419 nan 8.360 nan 0.000 0.479 117 F N 2.355 122.322 119.950 0.028 0.000 2.666 117 F HA 0.154 4.681 4.527 -0.000 0.000 0.362 117 F C 0.125 175.956 175.800 0.052 0.000 1.190 117 F CA -0.231 57.789 58.000 0.033 0.000 1.328 117 F CB -0.634 38.364 39.000 -0.002 0.000 1.682 117 F HN -0.153 nan 8.300 nan 0.000 0.623 118 T N 0.500 115.031 114.554 -0.039 0.000 2.766 118 T HA 0.192 4.541 4.350 -0.001 0.000 0.295 118 T C -1.451 173.164 174.700 -0.141 0.000 1.024 118 T CA -1.395 60.674 62.100 -0.051 0.000 1.018 118 T CB 0.994 69.846 68.868 -0.026 0.000 1.002 118 T HN 0.111 nan 8.240 nan 0.000 0.532 119 P HA -0.092 nan 4.420 nan 0.000 0.215 119 P C 1.733 178.956 177.300 -0.127 0.000 1.157 119 P CA 1.748 64.788 63.100 -0.100 0.000 0.874 119 P CB -0.383 31.279 31.700 -0.062 0.000 0.790 120 A N -0.822 121.944 122.820 -0.090 0.000 1.902 120 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 120 A C 2.350 179.886 177.584 -0.079 0.000 1.181 120 A CA 1.857 53.849 52.037 -0.074 0.000 0.623 120 A CB -1.658 17.314 19.000 -0.047 0.000 0.818 120 A HN 0.049 nan 8.150 nan 0.000 0.443 121 V N -0.589 119.263 119.914 -0.103 0.000 2.358 121 V HA -0.274 3.845 4.120 -0.001 0.000 0.246 121 V C 2.382 178.389 176.094 -0.144 0.000 1.047 121 V CA 2.180 64.421 62.300 -0.098 0.000 1.035 121 V CB -1.063 30.716 31.823 -0.072 0.000 0.658 121 V HN 0.859 nan 8.190 nan 0.000 0.452 122 H N 0.408 119.170 119.070 -0.515 0.000 2.289 122 H HA -0.252 4.304 4.556 -0.001 0.000 0.296 122 H C 2.259 177.477 175.328 -0.184 0.000 1.091 122 H CA 1.701 57.397 56.048 -0.587 0.000 1.274 122 H CB 0.047 29.341 29.762 -0.780 0.000 1.364 122 H HN 0.415 nan 8.280 nan 0.000 0.490 123 A N 0.118 122.900 122.820 -0.064 0.000 1.883 123 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 123 A C 2.613 180.209 177.584 0.020 0.000 1.186 123 A CA 1.955 53.959 52.037 -0.055 0.000 0.624 123 A CB -0.828 18.117 19.000 -0.092 0.000 0.822 123 A HN 0.527 nan 8.150 nan 0.000 0.444 124 S N -0.151 115.559 115.700 0.017 0.000 2.368 124 S HA -0.076 4.393 4.470 -0.001 0.000 0.224 124 S C 1.825 176.489 174.600 0.107 0.000 1.029 124 S CA 1.441 59.668 58.200 0.044 0.000 0.988 124 S CB -0.466 62.743 63.200 0.015 0.000 0.838 124 S HN 0.492 nan 8.310 nan 0.000 0.462 125 L N 1.158 122.456 121.223 0.125 0.000 2.083 125 L HA -0.155 4.185 4.340 -0.001 0.000 0.209 125 L C 2.375 179.389 176.870 0.241 0.000 1.083 125 L CA 1.357 56.325 54.840 0.214 0.000 0.752 125 L CB -0.543 41.660 42.059 0.240 0.000 0.899 125 L HN 0.244 nan 8.230 nan 0.000 0.433 126 D N 0.160 120.683 120.400 0.204 0.000 2.117 126 D HA -0.181 4.458 4.640 -0.001 0.000 0.197 126 D C 2.171 178.539 176.300 0.113 0.000 0.987 126 D CA 1.315 55.419 54.000 0.174 0.000 0.829 126 D CB 0.163 41.075 40.800 0.186 0.000 0.961 126 D HN 0.116 nan 8.370 nan 0.000 0.460 127 K N -0.741 119.720 120.400 0.102 0.000 2.057 127 K HA -0.139 4.180 4.320 -0.001 0.000 0.207 127 K C 2.100 178.752 176.600 0.087 0.000 1.049 127 K CA 0.982 57.312 56.287 0.071 0.000 0.931 127 K CB -0.382 32.155 32.500 0.061 0.000 0.714 127 K HN 0.195 nan 8.250 nan 0.000 0.440 128 F N 2.021 121.966 119.950 -0.009 0.000 2.095 128 F HA -0.194 4.332 4.527 -0.002 0.000 0.298 128 F C 1.750 177.525 175.800 -0.042 0.000 1.104 128 F CA 1.438 59.419 58.000 -0.032 0.000 1.232 128 F CB -0.290 38.686 39.000 -0.040 0.000 0.987 128 F HN -0.115 nan 8.300 nan 0.000 0.475 129 L N -0.076 121.060 121.223 -0.146 0.000 2.141 129 L HA -0.149 4.190 4.340 -0.001 0.000 0.209 129 L C 2.776 179.531 176.870 -0.192 0.000 1.094 129 L CA 1.012 55.707 54.840 -0.242 0.000 0.763 129 L CB -1.180 40.862 42.059 -0.028 0.000 0.908 129 L HN 0.276 nan 8.230 nan 0.000 0.437 130 A N -0.714 122.042 122.820 -0.107 0.000 1.930 130 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 130 A C 2.522 180.014 177.584 -0.153 0.000 1.175 130 A CA 1.939 53.916 52.037 -0.100 0.000 0.627 130 A CB -0.491 18.480 19.000 -0.050 0.000 0.815 130 A HN 0.346 nan 8.150 nan 0.000 0.443 131 S N -0.429 115.166 115.700 -0.175 0.000 2.356 131 S HA -0.125 4.344 4.470 -0.001 0.000 0.223 131 S C 1.920 176.367 174.600 -0.254 0.000 1.032 131 S CA 1.405 59.494 58.200 -0.184 0.000 1.005 131 S CB -0.454 62.662 63.200 -0.140 0.000 0.867 131 S HN 0.345 nan 8.310 nan 0.000 0.449 132 V N 1.695 121.378 119.914 -0.386 0.000 2.287 132 V HA -0.183 3.936 4.120 -0.001 0.000 0.248 132 V C 2.439 178.360 176.094 -0.289 0.000 1.053 132 V CA 1.958 64.034 62.300 -0.373 0.000 1.027 132 V CB -0.942 30.565 31.823 -0.526 0.000 0.646 132 V HN 0.423 nan 8.190 nan 0.000 0.447 133 S N -0.388 115.154 115.700 -0.263 0.000 2.370 133 S HA -0.217 4.252 4.470 -0.001 0.000 0.226 133 S C 2.079 176.414 174.600 -0.441 0.000 1.033 133 S CA 2.014 60.030 58.200 -0.306 0.000 1.011 133 S CB -0.450 62.657 63.200 -0.156 0.000 0.852 133 S HN 0.702 nan 8.310 nan 0.000 0.457 134 T N 2.090 116.459 114.554 -0.308 0.000 2.746 134 T HA -0.059 4.290 4.350 -0.001 0.000 0.267 134 T C 1.953 176.493 174.700 -0.267 0.000 1.039 134 T CA 1.229 63.162 62.100 -0.278 0.000 1.142 134 T CB -0.451 68.304 68.868 -0.187 0.000 0.866 134 T HN 0.192 nan 8.240 nan 0.000 0.444 135 V N 1.717 121.493 119.914 -0.230 0.000 2.287 135 V HA -0.137 3.982 4.120 -0.001 0.000 0.248 135 V C 2.463 178.428 176.094 -0.216 0.000 1.053 135 V CA 1.528 63.716 62.300 -0.186 0.000 1.027 135 V CB -0.712 31.023 31.823 -0.147 0.000 0.646 135 V HN 0.463 nan 8.190 nan 0.000 0.447 136 L N 0.619 121.655 121.223 -0.312 0.000 2.275 136 L HA -0.106 4.233 4.340 -0.001 0.000 0.215 136 L C 2.297 178.934 176.870 -0.388 0.000 1.119 136 L CA 1.824 56.455 54.840 -0.347 0.000 0.790 136 L CB -0.784 41.000 42.059 -0.458 0.000 0.919 136 L HN 0.602 nan 8.230 nan 0.000 0.443 137 T N -5.283 108.932 114.554 -0.564 0.000 3.069 137 T HA 0.027 4.376 4.350 -0.001 0.000 0.252 137 T C 1.729 176.264 174.700 -0.275 0.000 1.053 137 T CA 0.399 62.112 62.100 -0.646 0.000 0.964 137 T CB 0.103 68.382 68.868 -0.981 0.000 1.005 137 T HN 0.305 nan 8.240 nan 0.000 0.532 138 S N 1.682 117.285 115.700 -0.161 0.000 2.481 138 S HA 0.058 4.527 4.470 -0.001 0.000 0.231 138 S C 1.508 176.100 174.600 -0.012 0.000 0.996 138 S CA 0.185 58.331 58.200 -0.090 0.000 0.942 138 S CB -0.400 62.747 63.200 -0.089 0.000 0.768 138 S HN 0.579 nan 8.310 nan 0.000 0.520 139 K N -0.606 119.817 120.400 0.039 0.000 2.414 139 K HA 0.281 4.600 4.320 -0.001 0.000 0.204 139 K C 0.308 176.941 176.600 0.056 0.000 1.026 139 K CA -0.238 56.068 56.287 0.031 0.000 1.108 139 K CB 0.050 32.533 32.500 -0.028 0.000 0.855 139 K HN 0.224 nan 8.250 nan 0.000 0.517 140 Y N 2.018 122.254 120.300 -0.107 0.000 2.274 140 Y HA -0.143 4.406 4.550 -0.001 0.000 0.290 140 Y C 1.048 176.935 175.900 -0.022 0.000 1.145 140 Y CA 0.862 58.915 58.100 -0.079 0.000 1.203 140 Y CB 0.102 38.522 38.460 -0.068 0.000 0.984 140 Y HN 0.115 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.578 120.500 0.129 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.150 56.100 0.084 0.000 0.921 141 R CB 0.000 30.346 30.300 0.077 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535