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 1o1i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEAFE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGQGK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 L N 1.494 122.730 121.223 0.023 0.000 1.935 2 L HA -0.115 4.225 4.340 0.001 0.000 0.474 2 L C 0.332 177.213 176.870 0.017 0.000 1.002 2 L CA 0.589 55.447 54.840 0.031 0.000 1.232 2 L CB -0.343 41.749 42.059 0.055 0.000 1.316 2 L HN 1.211 nan 8.230 nan 0.000 0.686 3 S N 4.830 120.537 115.700 0.012 0.000 2.580 3 S HA 0.344 4.814 4.470 0.001 0.000 0.266 3 S C -1.007 173.595 174.600 0.003 0.000 1.354 3 S CA -0.264 57.939 58.200 0.005 0.000 1.008 3 S CB 1.224 64.425 63.200 0.002 0.000 0.898 3 S HN 0.608 nan 8.310 nan 0.000 0.555 4 P HA -0.019 nan 4.420 nan 0.000 0.217 4 P C 1.525 178.821 177.300 -0.005 0.000 1.151 4 P CA 1.718 64.816 63.100 -0.003 0.000 0.828 4 P CB -0.429 31.269 31.700 -0.004 0.000 0.788 5 A N 0.612 123.429 122.820 -0.004 0.000 1.908 5 A HA -0.224 4.097 4.320 0.001 0.000 0.218 5 A C 2.091 179.672 177.584 -0.005 0.000 1.181 5 A CA 2.179 54.213 52.037 -0.005 0.000 0.627 5 A CB -1.452 17.545 19.000 -0.005 0.000 0.818 5 A HN 0.077 nan 8.150 nan 0.000 0.445 6 D N -0.181 120.218 120.400 -0.002 0.000 2.092 6 D HA -0.150 4.491 4.640 0.001 0.000 0.193 6 D C 1.967 178.260 176.300 -0.012 0.000 0.994 6 D CA 1.582 55.583 54.000 0.002 0.000 0.828 6 D CB -0.325 40.484 40.800 0.015 0.000 0.963 6 D HN 0.499 nan 8.370 nan 0.000 0.450 7 K N -0.012 120.379 120.400 -0.014 0.000 2.044 7 K HA -0.133 4.188 4.320 0.001 0.000 0.210 7 K C 2.173 178.748 176.600 -0.043 0.000 1.049 7 K CA 1.697 57.963 56.287 -0.035 0.000 0.927 7 K CB -0.392 32.094 32.500 -0.022 0.000 0.713 7 K HN 0.133 nan 8.250 nan 0.000 0.443 8 T N 1.032 115.572 114.554 -0.024 0.000 2.737 8 T HA -0.165 4.186 4.350 0.001 0.000 0.269 8 T C 1.554 176.246 174.700 -0.013 0.000 1.040 8 T CA 1.652 63.742 62.100 -0.017 0.000 1.142 8 T CB -0.372 68.490 68.868 -0.009 0.000 0.861 8 T HN 0.356 nan 8.240 nan 0.000 0.456 9 N N 0.310 119.002 118.700 -0.012 0.000 2.216 9 N HA -0.043 4.698 4.740 0.001 0.000 0.183 9 N C 1.885 177.392 175.510 -0.005 0.000 1.017 9 N CA 0.734 53.784 53.050 0.000 0.000 0.861 9 N CB -0.098 38.391 38.487 0.003 0.000 0.986 9 N HN 0.161 nan 8.380 nan 0.000 0.428 10 V N 1.650 121.528 119.914 -0.060 0.000 2.270 10 V HA -0.220 3.900 4.120 0.001 0.000 0.245 10 V C 2.076 178.112 176.094 -0.096 0.000 1.043 10 V CA 1.619 63.826 62.300 -0.155 0.000 1.014 10 V CB -0.445 31.151 31.823 -0.378 0.000 0.645 10 V HN 0.204 nan 8.190 nan 0.000 0.447 11 K N 0.077 120.425 120.400 -0.086 0.000 2.113 11 K HA -0.201 4.120 4.320 0.001 0.000 0.208 11 K C 2.224 178.851 176.600 0.046 0.000 1.047 11 K CA 1.670 57.943 56.287 -0.025 0.000 0.928 11 K CB -0.428 32.053 32.500 -0.032 0.000 0.716 11 K HN 0.509 nan 8.250 nan 0.000 0.446 12 A N 0.933 123.775 122.820 0.036 0.000 1.854 12 A HA -0.031 4.290 4.320 0.001 0.000 0.214 12 A C 2.337 179.972 177.584 0.085 0.000 1.192 12 A CA 1.593 53.660 52.037 0.050 0.000 0.611 12 A CB -0.843 18.177 19.000 0.035 0.000 0.832 12 A HN 0.321 nan 8.150 nan 0.000 0.442 13 A N -1.653 121.232 122.820 0.110 0.000 1.940 13 A HA -0.219 4.102 4.320 0.001 0.000 0.219 13 A C 2.130 179.834 177.584 0.200 0.000 1.176 13 A CA 1.361 53.491 52.037 0.156 0.000 0.631 13 A CB -0.916 18.198 19.000 0.190 0.000 0.814 13 A HN 0.823 nan 8.150 nan 0.000 0.446 14 W N 0.484 121.774 121.300 -0.016 0.000 2.425 14 W HA -0.091 4.571 4.660 0.003 0.000 0.277 14 W C 2.099 178.612 176.519 -0.011 0.000 1.231 14 W CA 0.965 58.303 57.345 -0.012 0.000 1.248 14 W CB -0.160 29.259 29.460 -0.069 0.000 1.117 14 W HN 0.442 nan 8.180 nan 0.000 0.568 15 G N 1.217 110.076 108.800 0.098 0.000 2.421 15 G HA2 -0.291 3.670 3.960 0.001 0.000 0.216 15 G HA3 -0.291 3.670 3.960 0.001 0.000 0.216 15 G C 1.545 176.405 174.900 -0.066 0.000 1.171 15 G CA 1.005 46.106 45.100 0.002 0.000 0.775 15 G HN 0.070 nan 8.290 nan 0.000 0.543 16 K N 0.743 121.128 120.400 -0.025 0.000 2.097 16 K HA -0.021 4.300 4.320 0.001 0.000 0.206 16 K C 2.493 179.046 176.600 -0.079 0.000 1.049 16 K CA 0.868 57.141 56.287 -0.024 0.000 0.933 16 K CB -1.303 31.222 32.500 0.042 0.000 0.717 16 K HN 0.300 nan 8.250 nan 0.000 0.442 17 V N 1.094 120.920 119.914 -0.147 0.000 2.255 17 V HA -0.202 3.919 4.120 0.001 0.000 0.247 17 V C 1.994 177.825 176.094 -0.439 0.000 1.051 17 V CA 1.962 64.104 62.300 -0.263 0.000 1.018 17 V CB -1.475 30.014 31.823 -0.556 0.000 0.641 17 V HN 0.608 nan 8.190 nan 0.000 0.445 18 G N 0.282 108.816 108.800 -0.442 0.000 2.660 18 G HA2 -0.384 3.577 3.960 0.001 0.000 0.321 18 G HA3 -0.384 3.577 3.960 0.001 0.000 0.321 18 G C 1.091 175.737 174.900 -0.423 0.000 1.246 18 G CA 0.878 45.752 45.100 -0.377 0.000 1.000 18 G HN 1.293 nan 8.290 nan 0.000 0.550 19 A N -0.690 121.844 122.820 -0.476 0.000 2.239 19 A HA 0.276 4.596 4.320 0.001 0.000 0.209 19 A C 1.583 178.945 177.584 -0.369 0.000 1.171 19 A CA 1.857 53.665 52.037 -0.382 0.000 0.768 19 A CB -0.414 18.390 19.000 -0.326 0.000 0.790 19 A HN 0.682 nan 8.150 nan 0.000 0.478 20 H N -1.194 117.578 119.070 -0.496 0.000 2.549 20 H HA 0.403 4.960 4.556 0.001 0.000 0.279 20 H C 2.052 176.871 175.328 -0.848 0.000 1.018 20 H CA 0.164 55.731 56.048 -0.802 0.000 1.175 20 H CB -0.320 28.654 29.762 -1.313 0.000 1.485 20 H HN 0.492 nan 8.280 nan 0.000 0.543 21 A N 0.673 123.225 122.820 -0.447 0.000 1.883 21 A HA -0.112 4.208 4.320 0.001 0.000 0.217 21 A C 2.711 180.241 177.584 -0.091 0.000 1.186 21 A CA 1.776 53.627 52.037 -0.310 0.000 0.624 21 A CB -1.043 17.808 19.000 -0.248 0.000 0.822 21 A HN 0.452 nan 8.150 nan 0.000 0.444 22 G N -0.692 108.063 108.800 -0.075 0.000 2.402 22 G HA2 -0.182 3.779 3.960 0.001 0.000 0.216 22 G HA3 -0.182 3.779 3.960 0.001 0.000 0.216 22 G C 1.428 176.315 174.900 -0.021 0.000 1.162 22 G CA 0.900 45.992 45.100 -0.012 0.000 0.777 22 G HN 0.646 nan 8.290 nan 0.000 0.539 23 E N -0.373 119.771 120.200 -0.093 0.000 2.110 23 E HA -0.130 4.221 4.350 0.001 0.000 0.193 23 E C 2.127 178.759 176.600 0.053 0.000 0.988 23 E CA 0.845 57.196 56.400 -0.081 0.000 0.804 23 E CB -0.260 29.319 29.700 -0.202 0.000 0.745 23 E HN 0.703 nan 8.360 nan 0.000 0.458 24 Y N 0.263 120.496 120.300 -0.112 0.000 2.220 24 Y HA -0.114 4.437 4.550 0.001 0.000 0.291 24 Y C 2.715 178.608 175.900 -0.011 0.000 1.129 24 Y CA 0.197 58.223 58.100 -0.122 0.000 1.161 24 Y CB -0.197 38.169 38.460 -0.156 0.000 0.997 24 Y HN 0.144 nan 8.280 nan 0.000 0.522 25 G N 0.235 109.166 108.800 0.218 0.000 2.446 25 G HA2 -0.323 3.638 3.960 0.001 0.000 0.217 25 G HA3 -0.323 3.638 3.960 0.001 0.000 0.217 25 G C 1.838 176.901 174.900 0.272 0.000 1.168 25 G CA 1.077 46.324 45.100 0.245 0.000 0.771 25 G HN 0.445 nan 8.290 nan 0.000 0.551 26 A N 0.744 123.663 122.820 0.165 0.000 1.902 26 A HA -0.072 4.248 4.320 0.001 0.000 0.217 26 A C 2.182 179.830 177.584 0.107 0.000 1.181 26 A CA 2.092 54.193 52.037 0.108 0.000 0.623 26 A CB -0.516 18.481 19.000 -0.005 0.000 0.818 26 A HN 0.523 nan 8.150 nan 0.000 0.443 27 E N -0.122 120.127 120.200 0.082 0.000 2.153 27 E HA -0.092 4.258 4.350 0.001 0.000 0.194 27 E C 1.989 178.614 176.600 0.042 0.000 0.988 27 E CA 0.958 57.395 56.400 0.062 0.000 0.811 27 E CB -0.248 29.499 29.700 0.079 0.000 0.746 27 E HN 0.543 nan 8.360 nan 0.000 0.466 28 A N 0.183 123.028 122.820 0.042 0.000 1.930 28 A HA -0.103 4.218 4.320 0.001 0.000 0.217 28 A C 1.823 179.310 177.584 -0.162 0.000 1.175 28 A CA 0.928 52.931 52.037 -0.057 0.000 0.627 28 A CB -0.726 18.233 19.000 -0.068 0.000 0.815 28 A HN 0.354 nan 8.150 nan 0.000 0.443 29 F N -0.101 119.726 119.950 -0.205 0.000 2.113 29 F HA -0.117 4.410 4.527 0.001 0.000 0.297 29 F C 2.379 177.854 175.800 -0.541 0.000 1.103 29 F CA 1.822 59.524 58.000 -0.497 0.000 1.248 29 F CB -0.280 38.445 39.000 -0.458 0.000 0.999 29 F HN 0.400 nan 8.300 nan 0.000 0.475 30 E N 0.316 120.533 120.200 0.029 0.000 2.085 30 E HA -0.238 4.113 4.350 0.001 0.000 0.194 30 E C 2.338 178.997 176.600 0.098 0.000 0.994 30 E CA 1.425 57.912 56.400 0.145 0.000 0.801 30 E CB -0.033 29.737 29.700 0.117 0.000 0.743 30 E HN 0.307 nan 8.360 nan 0.000 0.453 31 R N -0.086 120.428 120.500 0.023 0.000 2.073 31 R HA -0.127 4.213 4.340 0.001 0.000 0.234 31 R C 2.606 178.920 176.300 0.023 0.000 1.134 31 R CA 1.834 57.941 56.100 0.012 0.000 0.952 31 R CB -0.383 29.905 30.300 -0.020 0.000 0.850 31 R HN 0.354 nan 8.270 nan 0.000 0.433 32 M N 0.088 119.670 119.600 -0.031 0.000 2.086 32 M HA -0.184 4.296 4.480 0.001 0.000 0.261 32 M C 1.460 177.874 176.300 0.189 0.000 1.067 32 M CA 1.801 57.148 55.300 0.078 0.000 1.116 32 M CB -0.103 32.398 32.600 -0.166 0.000 1.348 32 M HN 0.003 nan 8.290 nan 0.000 0.407 33 F N 0.586 120.650 119.950 0.190 0.000 2.126 33 F HA -0.227 4.300 4.527 0.001 0.000 0.299 33 F C 2.067 177.933 175.800 0.110 0.000 1.096 33 F CA 1.234 59.343 58.000 0.181 0.000 1.255 33 F CB -1.362 37.746 39.000 0.181 0.000 0.997 33 F HN 0.175 nan 8.300 nan 0.000 0.479 34 L N -0.852 120.520 121.223 0.248 0.000 2.027 34 L HA -0.137 4.204 4.340 0.001 0.000 0.206 34 L C 2.500 179.358 176.870 -0.020 0.000 1.074 34 L CA 1.591 56.495 54.840 0.106 0.000 0.745 34 L CB -1.352 40.752 42.059 0.074 0.000 0.898 34 L HN -0.017 nan 8.230 nan 0.000 0.433 35 S N -1.481 114.135 115.700 -0.141 0.000 2.387 35 S HA 0.053 4.523 4.470 0.001 0.000 0.226 35 S C 0.275 174.429 174.600 -0.744 0.000 1.026 35 S CA 0.656 58.529 58.200 -0.545 0.000 0.972 35 S CB -0.102 62.593 63.200 -0.842 0.000 0.814 35 S HN 0.250 nan 8.310 nan 0.000 0.477 36 F N 0.539 120.553 119.950 0.108 0.000 2.686 36 F HA 0.394 4.921 4.527 0.001 0.000 0.365 36 F C -2.335 173.555 175.800 0.150 0.000 1.196 36 F CA -2.166 55.897 58.000 0.105 0.000 1.198 36 F CB 1.197 40.246 39.000 0.082 0.000 1.454 36 F HN -0.065 nan 8.300 nan 0.000 0.539 37 P HA -0.140 nan 4.420 nan 0.000 0.221 37 P C 1.708 179.128 177.300 0.200 0.000 1.145 37 P CA 1.393 64.611 63.100 0.197 0.000 0.795 37 P CB 0.131 31.899 31.700 0.114 0.000 0.775 38 T N -0.696 113.980 114.554 0.202 0.000 2.849 38 T HA -0.145 4.205 4.350 0.001 0.000 0.270 38 T C 1.683 176.509 174.700 0.211 0.000 1.066 38 T CA 2.103 64.301 62.100 0.163 0.000 1.130 38 T CB -1.021 67.936 68.868 0.149 0.000 0.864 38 T HN 0.377 nan 8.240 nan 0.000 0.481 39 T N 0.138 114.883 114.554 0.318 0.000 2.995 39 T HA 0.049 4.400 4.350 0.001 0.000 0.269 39 T C 1.769 176.768 174.700 0.499 0.000 1.091 39 T CA 0.620 62.978 62.100 0.430 0.000 1.128 39 T CB -0.193 68.939 68.868 0.440 0.000 0.891 39 T HN 0.342 nan 8.240 nan 0.000 0.492 40 K N 0.930 121.544 120.400 0.357 0.000 2.211 40 K HA -0.073 4.247 4.320 0.001 0.000 0.204 40 K C 2.190 178.826 176.600 0.060 0.000 1.047 40 K CA 1.543 57.910 56.287 0.133 0.000 0.935 40 K CB -0.485 31.989 32.500 -0.044 0.000 0.728 40 K HN 0.385 nan 8.250 nan 0.000 0.452 41 T N 0.287 114.838 114.554 -0.004 0.000 3.051 41 T HA -0.110 4.241 4.350 0.001 0.000 0.269 41 T C 1.048 175.543 174.700 -0.342 0.000 1.127 41 T CA 0.927 62.920 62.100 -0.177 0.000 1.107 41 T CB -0.180 68.541 68.868 -0.245 0.000 0.898 41 T HN 0.238 nan 8.240 nan 0.000 0.517 42 Y N -0.127 119.987 120.300 -0.310 0.000 2.546 42 Y HA 0.251 4.802 4.550 0.001 0.000 0.287 42 Y C 0.234 175.490 175.900 -1.073 0.000 1.158 42 Y CA -0.193 57.507 58.100 -0.666 0.000 1.307 42 Y CB -0.059 37.926 38.460 -0.791 0.000 1.036 42 Y HN 0.203 nan 8.280 nan 0.000 0.532 43 F N -0.774 119.114 119.950 -0.104 0.000 2.584 43 F HA 0.362 4.890 4.527 0.001 0.000 0.328 43 F C -2.070 173.519 175.800 -0.353 0.000 1.407 43 F CA -2.262 55.462 58.000 -0.460 0.000 1.145 43 F CB 0.704 39.344 39.000 -0.601 0.000 1.440 43 F HN -0.131 nan 8.300 nan 0.000 0.580 44 P HA -0.175 nan 4.420 nan 0.000 0.216 44 P C 1.267 178.612 177.300 0.074 0.000 1.153 44 P CA 1.555 64.655 63.100 -0.001 0.000 0.848 44 P CB -0.062 31.666 31.700 0.047 0.000 0.787 45 H N -2.817 116.303 119.070 0.083 0.000 2.524 45 H HA 0.221 4.778 4.556 0.001 0.000 0.280 45 H C 0.187 175.734 175.328 0.365 0.000 1.018 45 H CA -0.536 55.617 56.048 0.177 0.000 1.165 45 H CB -1.070 28.791 29.762 0.166 0.000 1.411 45 H HN 0.163 nan 8.280 nan 0.000 0.569 46 F N 1.723 121.530 119.950 -0.238 0.000 2.379 46 F HA 0.121 4.648 4.527 0.001 0.000 0.332 46 F C 0.943 176.681 175.800 -0.103 0.000 1.096 46 F CA -1.193 56.695 58.000 -0.187 0.000 1.105 46 F CB 1.344 40.217 39.000 -0.212 0.000 1.189 46 F HN 0.045 nan 8.300 nan 0.000 0.515 47 D N 4.415 124.823 120.400 0.012 0.000 2.336 47 D HA 0.109 4.749 4.640 0.001 0.000 0.249 47 D C 0.184 176.467 176.300 -0.027 0.000 1.213 47 D CA 0.070 54.060 54.000 -0.017 0.000 0.870 47 D CB 0.796 41.569 40.800 -0.046 0.000 1.076 47 D HN 0.506 nan 8.370 nan 0.000 0.483 48 L N 3.373 124.583 121.223 -0.022 0.000 2.728 48 L HA 0.051 4.392 4.340 0.001 0.000 0.235 48 L C 1.311 178.193 176.870 0.020 0.000 1.197 48 L CA -0.388 54.429 54.840 -0.037 0.000 0.992 48 L CB -0.335 41.606 42.059 -0.197 0.000 1.263 48 L HN 0.286 nan 8.230 nan 0.000 0.484 49 S N -2.393 113.319 115.700 0.020 0.000 2.598 49 S HA -0.092 4.378 4.470 0.001 0.000 0.256 49 S C 1.228 175.878 174.600 0.085 0.000 1.350 49 S CA 0.061 58.295 58.200 0.057 0.000 0.984 49 S CB 0.727 63.953 63.200 0.044 0.000 0.930 49 S HN 0.401 nan 8.310 nan 0.000 0.577 50 H N 0.935 120.025 119.070 0.034 0.000 2.253 50 H HA 0.032 4.589 4.556 0.001 0.000 0.296 50 H C 1.890 177.236 175.328 0.030 0.000 1.074 50 H CA 2.222 58.296 56.048 0.043 0.000 1.263 50 H CB -0.960 28.821 29.762 0.031 0.000 1.363 50 H HN 0.719 nan 8.280 nan 0.000 0.489 51 G N -0.026 108.788 108.800 0.024 0.000 3.383 51 G HA2 0.020 3.981 3.960 0.001 0.000 0.251 51 G HA3 0.020 3.981 3.960 0.001 0.000 0.251 51 G C -0.116 174.747 174.900 -0.061 0.000 1.203 51 G CA 0.276 45.344 45.100 -0.052 0.000 0.852 51 G HN 0.519 nan 8.290 nan 0.000 0.531 52 S N 0.326 115.984 115.700 -0.070 0.000 2.626 52 S HA 0.226 4.697 4.470 0.001 0.000 0.303 52 S C 1.872 176.390 174.600 -0.136 0.000 1.256 52 S CA 0.280 58.422 58.200 -0.097 0.000 1.069 52 S CB 0.682 63.819 63.200 -0.105 0.000 0.807 52 S HN 0.558 nan 8.310 nan 0.000 0.500 53 A N 4.709 127.448 122.820 -0.135 0.000 2.070 53 A HA -0.095 4.226 4.320 0.001 0.000 0.220 53 A C 2.109 179.559 177.584 -0.224 0.000 1.159 53 A CA 1.441 53.391 52.037 -0.146 0.000 0.656 53 A CB -0.386 18.544 19.000 -0.116 0.000 0.800 53 A HN 0.955 nan 8.150 nan 0.000 0.453 54 Q N -0.850 118.752 119.800 -0.330 0.000 2.137 54 Q HA -0.039 4.302 4.340 0.001 0.000 0.198 54 Q C 1.980 177.659 176.000 -0.535 0.000 0.960 54 Q CA 1.364 56.806 55.803 -0.602 0.000 0.847 54 Q CB -0.152 27.990 28.738 -0.993 0.000 0.915 54 Q HN 0.490 nan 8.270 nan 0.000 0.448 55 V N 0.799 120.508 119.914 -0.342 0.000 2.591 55 V HA -0.191 3.930 4.120 0.001 0.000 0.249 55 V C 1.999 177.942 176.094 -0.251 0.000 1.053 55 V CA 1.439 63.579 62.300 -0.267 0.000 1.068 55 V CB -0.259 31.505 31.823 -0.097 0.000 0.689 55 V HN 0.195 nan 8.190 nan 0.000 0.462 56 K N 0.648 120.937 120.400 -0.186 0.000 2.032 56 K HA -0.141 4.180 4.320 0.001 0.000 0.209 56 K C 2.169 178.695 176.600 -0.123 0.000 1.048 56 K CA 1.665 57.873 56.287 -0.131 0.000 0.927 56 K CB -0.855 31.580 32.500 -0.108 0.000 0.712 56 K HN 0.502 nan 8.250 nan 0.000 0.441 57 G N 0.082 108.793 108.800 -0.148 0.000 2.442 57 G HA2 -0.265 3.696 3.960 0.001 0.000 0.219 57 G HA3 -0.265 3.696 3.960 0.001 0.000 0.219 57 G C 1.410 176.255 174.900 -0.091 0.000 1.141 57 G CA 0.508 45.544 45.100 -0.107 0.000 0.763 57 G HN 0.207 nan 8.290 nan 0.000 0.554 58 Q N 0.449 120.136 119.800 -0.188 0.000 2.172 58 Q HA 0.001 4.341 4.340 0.001 0.000 0.200 58 Q C 2.783 178.694 176.000 -0.149 0.000 0.964 58 Q CA 1.175 56.841 55.803 -0.229 0.000 0.855 58 Q CB -0.825 27.556 28.738 -0.595 0.000 0.918 58 Q HN 0.428 nan 8.270 nan 0.000 0.444 59 G N 1.575 110.285 108.800 -0.150 0.000 2.459 59 G HA2 -0.291 3.670 3.960 0.001 0.000 0.217 59 G HA3 -0.291 3.670 3.960 0.001 0.000 0.217 59 G C 1.449 176.420 174.900 0.118 0.000 1.183 59 G CA 1.036 46.192 45.100 0.093 0.000 0.776 59 G HN 0.345 nan 8.290 nan 0.000 0.552 60 K N 0.504 120.936 120.400 0.054 0.000 2.057 60 K HA -0.041 4.280 4.320 0.001 0.000 0.207 60 K C 2.502 179.165 176.600 0.106 0.000 1.049 60 K CA 1.234 57.562 56.287 0.069 0.000 0.931 60 K CB -0.159 32.359 32.500 0.031 0.000 0.714 60 K HN 0.193 nan 8.250 nan 0.000 0.440 61 K N 0.708 121.166 120.400 0.096 0.000 2.097 61 K HA -0.115 4.206 4.320 0.001 0.000 0.206 61 K C 2.095 178.802 176.600 0.178 0.000 1.049 61 K CA 1.223 57.586 56.287 0.127 0.000 0.933 61 K CB -0.055 32.518 32.500 0.122 0.000 0.717 61 K HN -0.043 nan 8.250 nan 0.000 0.442 62 V N 0.927 120.973 119.914 0.220 0.000 2.323 62 V HA -0.188 3.933 4.120 0.001 0.000 0.244 62 V C 2.273 178.525 176.094 0.264 0.000 1.041 62 V CA 1.903 64.361 62.300 0.263 0.000 1.025 62 V CB -0.556 31.482 31.823 0.358 0.000 0.656 62 V HN 0.335 nan 8.190 nan 0.000 0.451 63 A N -0.049 122.944 122.820 0.288 0.000 1.940 63 A HA -0.272 4.049 4.320 0.001 0.000 0.219 63 A C 1.949 179.748 177.584 0.359 0.000 1.176 63 A CA 2.188 54.454 52.037 0.382 0.000 0.631 63 A CB -0.599 18.566 19.000 0.275 0.000 0.814 63 A HN 0.550 nan 8.150 nan 0.000 0.446 64 D N -0.102 120.440 120.400 0.237 0.000 2.097 64 D HA 0.004 4.645 4.640 0.001 0.000 0.197 64 D C 2.257 178.668 176.300 0.185 0.000 0.984 64 D CA 1.567 55.686 54.000 0.199 0.000 0.826 64 D CB -0.489 40.395 40.800 0.140 0.000 0.973 64 D HN 0.401 nan 8.370 nan 0.000 0.460 65 A N 0.519 123.437 122.820 0.163 0.000 2.019 65 A HA -0.086 4.235 4.320 0.001 0.000 0.219 65 A C 2.340 179.989 177.584 0.108 0.000 1.164 65 A CA 0.726 52.838 52.037 0.125 0.000 0.644 65 A CB -0.641 18.427 19.000 0.114 0.000 0.805 65 A HN 0.200 nan 8.150 nan 0.000 0.449 66 L N -1.056 120.247 121.223 0.134 0.000 2.056 66 L HA -0.148 4.193 4.340 0.001 0.000 0.207 66 L C 2.788 179.622 176.870 -0.061 0.000 1.078 66 L CA 1.761 56.623 54.840 0.036 0.000 0.749 66 L CB -0.796 41.261 42.059 -0.004 0.000 0.901 66 L HN 0.333 nan 8.230 nan 0.000 0.433 67 T N -0.647 113.964 114.554 0.094 0.000 2.746 67 T HA -0.217 4.134 4.350 0.001 0.000 0.267 67 T C 1.757 176.514 174.700 0.095 0.000 1.039 67 T CA 1.603 63.788 62.100 0.142 0.000 1.142 67 T CB -0.349 68.752 68.868 0.388 0.000 0.866 67 T HN 0.386 nan 8.240 nan 0.000 0.444 68 N N 0.907 119.686 118.700 0.132 0.000 2.166 68 N HA -0.132 4.609 4.740 0.001 0.000 0.186 68 N C 2.060 177.689 175.510 0.198 0.000 1.019 68 N CA 1.356 54.509 53.050 0.172 0.000 0.856 68 N CB -0.140 38.429 38.487 0.137 0.000 0.993 68 N HN 0.396 nan 8.380 nan 0.000 0.426 69 A N 0.850 123.744 122.820 0.123 0.000 1.873 69 A HA -0.033 4.288 4.320 0.001 0.000 0.215 69 A C 2.473 180.140 177.584 0.138 0.000 1.186 69 A CA 1.103 53.222 52.037 0.138 0.000 0.616 69 A CB -0.798 18.275 19.000 0.122 0.000 0.823 69 A HN 0.180 nan 8.150 nan 0.000 0.442 70 V N -0.046 119.872 119.914 0.006 0.000 2.392 70 V HA -0.275 3.845 4.120 0.001 0.000 0.249 70 V C 2.939 178.991 176.094 -0.069 0.000 1.059 70 V CA 1.966 64.172 62.300 -0.155 0.000 1.051 70 V CB -1.064 30.541 31.823 -0.364 0.000 0.658 70 V HN 0.612 nan 8.190 nan 0.000 0.455 71 A N -1.188 121.618 122.820 -0.023 0.000 2.067 71 A HA -0.096 4.224 4.320 0.001 0.000 0.217 71 A C 1.326 178.730 177.584 -0.300 0.000 1.156 71 A CA 1.132 53.094 52.037 -0.126 0.000 0.683 71 A CB -0.405 18.538 19.000 -0.095 0.000 0.808 71 A HN 0.737 nan 8.150 nan 0.000 0.455 72 H N -2.186 116.890 119.070 0.009 0.000 2.676 72 H HA 0.281 4.836 4.556 -0.001 0.000 0.238 72 H C 0.803 176.141 175.328 0.017 0.000 1.276 72 H CA -0.120 55.934 56.048 0.011 0.000 0.983 72 H CB 0.476 30.245 29.762 0.012 0.000 2.000 72 H HN 0.079 nan 8.280 nan 0.000 0.584 73 V N 0.057 120.023 119.914 0.087 0.000 2.982 73 V HA -0.194 3.927 4.120 0.001 0.000 0.265 73 V C 0.888 177.020 176.094 0.064 0.000 1.122 73 V CA 2.007 64.357 62.300 0.084 0.000 1.143 73 V CB 0.032 31.882 31.823 0.046 0.000 0.726 73 V HN 0.533 nan 8.190 nan 0.000 0.507 74 D N -0.750 119.683 120.400 0.056 0.000 2.360 74 D HA 0.105 4.746 4.640 0.001 0.000 0.210 74 D C 0.522 176.851 176.300 0.048 0.000 1.047 74 D CA 0.466 54.491 54.000 0.042 0.000 0.854 74 D CB 0.411 41.228 40.800 0.028 0.000 0.936 74 D HN 0.496 nan 8.370 nan 0.000 0.514 75 D N -0.484 119.960 120.400 0.074 0.000 2.940 75 D HA 0.174 4.815 4.640 0.001 0.000 0.366 75 D C 1.545 177.865 176.300 0.033 0.000 1.446 75 D CA -0.052 53.979 54.000 0.051 0.000 0.780 75 D CB 0.263 41.099 40.800 0.059 0.000 1.206 75 D HN -0.172 nan 8.370 nan 0.000 0.454 76 M N 0.561 120.179 119.600 0.031 0.000 2.073 76 M HA -0.098 4.383 4.480 0.001 0.000 0.258 76 M C -0.715 175.567 176.300 -0.031 0.000 1.070 76 M CA 1.900 57.202 55.300 0.003 0.000 1.103 76 M CB -1.339 31.254 32.600 -0.011 0.000 1.321 76 M HN 0.142 nan 8.290 nan 0.000 0.405 77 P HA -0.157 nan 4.420 nan 0.000 0.216 77 P C 0.618 177.892 177.300 -0.043 0.000 1.150 77 P CA 1.535 64.607 63.100 -0.047 0.000 0.843 77 P CB -0.473 31.203 31.700 -0.040 0.000 0.787 78 N N -0.404 118.274 118.700 -0.037 0.000 2.376 78 N HA 0.014 4.754 4.740 0.001 0.000 0.177 78 N C 1.776 177.244 175.510 -0.070 0.000 1.024 78 N CA 0.913 53.936 53.050 -0.044 0.000 0.893 78 N CB -0.207 38.260 38.487 -0.033 0.000 0.980 78 N HN 0.115 nan 8.380 nan 0.000 0.439 79 A N 0.767 123.540 122.820 -0.079 0.000 2.016 79 A HA 0.097 4.418 4.320 0.001 0.000 0.217 79 A C 1.892 179.426 177.584 -0.083 0.000 1.162 79 A CA 0.680 52.639 52.037 -0.131 0.000 0.662 79 A CB -0.141 18.790 19.000 -0.115 0.000 0.812 79 A HN 0.155 nan 8.150 nan 0.000 0.450 80 L N 0.155 121.343 121.223 -0.058 0.000 2.808 80 L HA 0.035 4.376 4.340 0.001 0.000 0.246 80 L C 2.336 179.185 176.870 -0.034 0.000 1.153 80 L CA 0.608 55.421 54.840 -0.044 0.000 0.956 80 L CB 0.116 42.137 42.059 -0.064 0.000 1.270 80 L HN 0.511 nan 8.230 nan 0.000 0.528 81 S N 1.070 116.747 115.700 -0.037 0.000 2.378 81 S HA -0.342 4.129 4.470 0.001 0.000 0.229 81 S C 2.153 176.748 174.600 -0.007 0.000 1.052 81 S CA 1.508 59.691 58.200 -0.028 0.000 1.084 81 S CB -0.485 62.697 63.200 -0.030 0.000 0.950 81 S HN 0.394 nan 8.310 nan 0.000 0.440 82 A N 1.851 124.672 122.820 0.002 0.000 1.902 82 A HA 0.167 4.487 4.320 0.001 0.000 0.217 82 A C 2.407 180.028 177.584 0.061 0.000 1.181 82 A CA 1.481 53.532 52.037 0.024 0.000 0.623 82 A CB -0.838 18.175 19.000 0.023 0.000 0.818 82 A HN 0.576 nan 8.150 nan 0.000 0.443 83 L N -0.629 120.640 121.223 0.077 0.000 2.275 83 L HA -0.098 4.242 4.340 0.001 0.000 0.215 83 L C 2.785 179.767 176.870 0.185 0.000 1.119 83 L CA 1.228 56.172 54.840 0.173 0.000 0.790 83 L CB -0.350 41.789 42.059 0.134 0.000 0.919 83 L HN 0.516 nan 8.230 nan 0.000 0.443 84 S N -0.263 115.464 115.700 0.045 0.000 2.387 84 S HA -0.155 4.315 4.470 0.001 0.000 0.226 84 S C 1.554 176.162 174.600 0.013 0.000 1.026 84 S CA 1.218 59.404 58.200 -0.024 0.000 0.972 84 S CB -0.021 63.136 63.200 -0.072 0.000 0.814 84 S HN 0.404 nan 8.310 nan 0.000 0.477 85 D N 1.383 121.816 120.400 0.055 0.000 2.149 85 D HA -0.026 4.615 4.640 0.001 0.000 0.201 85 D C 2.001 178.364 176.300 0.106 0.000 0.972 85 D CA 0.454 54.516 54.000 0.103 0.000 0.835 85 D CB -0.471 40.365 40.800 0.061 0.000 0.966 85 D HN 0.306 nan 8.370 nan 0.000 0.476 86 L N 0.780 122.057 121.223 0.089 0.000 2.046 86 L HA -0.203 4.138 4.340 0.001 0.000 0.208 86 L C 1.739 178.605 176.870 -0.007 0.000 1.077 86 L CA 1.964 56.825 54.840 0.035 0.000 0.747 86 L CB -0.470 41.597 42.059 0.014 0.000 0.896 86 L HN 0.073 nan 8.230 nan 0.000 0.432 87 H N -0.887 118.218 119.070 0.058 0.000 2.482 87 H HA 0.125 4.681 4.556 0.001 0.000 0.286 87 H C 2.039 177.395 175.328 0.046 0.000 1.017 87 H CA 1.166 57.276 56.048 0.103 0.000 1.322 87 H CB 0.217 30.110 29.762 0.219 0.000 1.426 87 H HN 0.455 nan 8.280 nan 0.000 0.546 88 A N -0.559 122.245 122.820 -0.026 0.000 1.901 88 A HA -0.011 4.310 4.320 0.001 0.000 0.210 88 A C 1.544 178.993 177.584 -0.224 0.000 1.208 88 A CA 0.864 52.665 52.037 -0.393 0.000 0.644 88 A CB -0.262 18.217 19.000 -0.868 0.000 0.863 88 A HN 0.387 nan 8.150 nan 0.000 0.454 89 H N -0.743 118.297 119.070 -0.050 0.000 2.399 89 H HA 0.082 4.639 4.556 0.001 0.000 0.300 89 H C 2.062 177.408 175.328 0.031 0.000 1.048 89 H CA 1.649 57.698 56.048 0.001 0.000 1.370 89 H CB 0.267 30.018 29.762 -0.019 0.000 1.428 89 H HN 0.523 nan 8.280 nan 0.000 0.534 90 K N 0.381 120.864 120.400 0.138 0.000 2.244 90 K HA 0.069 4.390 4.320 0.001 0.000 0.200 90 K C 1.429 178.070 176.600 0.069 0.000 1.052 90 K CA 0.580 56.918 56.287 0.085 0.000 0.980 90 K CB 0.290 32.820 32.500 0.051 0.000 0.838 90 K HN 0.183 nan 8.250 nan 0.000 0.481 91 L N 0.459 121.722 121.223 0.066 0.000 2.307 91 L HA 0.184 4.525 4.340 0.001 0.000 0.211 91 L C 0.374 177.347 176.870 0.173 0.000 1.099 91 L CA -0.074 54.816 54.840 0.083 0.000 0.816 91 L CB -0.022 42.041 42.059 0.007 0.000 0.952 91 L HN 0.196 nan 8.230 nan 0.000 0.455 92 R N 0.373 120.993 120.500 0.199 0.000 3.416 92 R HA -0.132 4.208 4.340 0.001 0.000 0.263 92 R C -0.464 176.043 176.300 0.346 0.000 1.053 92 R CA 0.089 56.361 56.100 0.286 0.000 0.705 92 R CB -2.475 27.939 30.300 0.191 0.000 1.124 92 R HN 0.114 nan 8.270 nan 0.000 0.444 93 V N 1.516 121.641 119.914 0.352 0.000 2.529 93 V HA -0.026 4.095 4.120 0.001 0.000 0.292 93 V C 1.189 177.452 176.094 0.281 0.000 1.028 93 V CA -0.076 62.334 62.300 0.185 0.000 1.074 93 V CB 1.098 32.942 31.823 0.035 0.000 0.958 93 V HN 0.131 nan 8.190 nan 0.000 0.481 94 D N 7.285 127.767 120.400 0.137 0.000 2.434 94 D HA 0.061 4.702 4.640 0.001 0.000 0.252 94 D C -1.405 174.973 176.300 0.129 0.000 1.185 94 D CA -1.592 52.452 54.000 0.074 0.000 0.886 94 D CB 1.727 42.571 40.800 0.073 0.000 1.148 94 D HN 0.254 nan 8.370 nan 0.000 0.483 95 P HA -0.184 nan 4.420 nan 0.000 0.217 95 P C 1.515 178.941 177.300 0.209 0.000 1.148 95 P CA 0.430 63.705 63.100 0.290 0.000 0.828 95 P CB 0.249 32.008 31.700 0.099 0.000 0.783 96 V N -0.490 119.457 119.914 0.055 0.000 2.720 96 V HA -0.244 3.877 4.120 0.001 0.000 0.256 96 V C 1.663 177.712 176.094 -0.074 0.000 1.082 96 V CA 1.973 64.265 62.300 -0.014 0.000 1.101 96 V CB -1.238 30.555 31.823 -0.050 0.000 0.693 96 V HN 0.147 nan 8.190 nan 0.000 0.479 97 N N -0.848 117.779 118.700 -0.121 0.000 2.331 97 N HA -0.053 4.687 4.740 0.001 0.000 0.180 97 N C 1.534 176.841 175.510 -0.339 0.000 1.019 97 N CA 1.159 54.036 53.050 -0.288 0.000 0.881 97 N CB -0.163 38.071 38.487 -0.422 0.000 0.972 97 N HN 0.529 nan 8.380 nan 0.000 0.435 98 F N 1.646 121.519 119.950 -0.129 0.000 2.234 98 F HA -0.030 4.498 4.527 0.002 0.000 0.299 98 F C 2.065 177.792 175.800 -0.122 0.000 1.087 98 F CA 0.842 58.764 58.000 -0.130 0.000 1.340 98 F CB -0.061 38.868 39.000 -0.118 0.000 1.031 98 F HN -0.065 nan 8.300 nan 0.000 0.500 99 K N 0.356 120.781 120.400 0.042 0.000 2.097 99 K HA -0.085 4.236 4.320 0.001 0.000 0.205 99 K C 2.007 178.559 176.600 -0.080 0.000 1.050 99 K CA 1.161 57.437 56.287 -0.019 0.000 0.938 99 K CB -0.470 32.003 32.500 -0.045 0.000 0.718 99 K HN 0.310 nan 8.250 nan 0.000 0.442 100 L N 0.785 121.887 121.223 -0.201 0.000 2.017 100 L HA -0.191 4.150 4.340 0.001 0.000 0.208 100 L C 2.517 179.297 176.870 -0.149 0.000 1.073 100 L CA 0.667 55.306 54.840 -0.335 0.000 0.745 100 L CB -0.541 41.182 42.059 -0.560 0.000 0.894 100 L HN 0.142 nan 8.230 nan 0.000 0.432 101 L N -0.475 120.639 121.223 -0.183 0.000 2.017 101 L HA -0.157 4.183 4.340 0.001 0.000 0.208 101 L C 2.610 179.422 176.870 -0.098 0.000 1.073 101 L CA 1.779 56.494 54.840 -0.208 0.000 0.745 101 L CB -0.624 41.253 42.059 -0.304 0.000 0.894 101 L HN 0.070 nan 8.230 nan 0.000 0.432 102 S N -1.072 114.609 115.700 -0.032 0.000 2.370 102 S HA -0.276 4.195 4.470 0.001 0.000 0.226 102 S C 1.986 176.630 174.600 0.074 0.000 1.033 102 S CA 1.425 59.641 58.200 0.028 0.000 1.011 102 S CB -0.717 62.507 63.200 0.040 0.000 0.852 102 S HN 0.715 nan 8.310 nan 0.000 0.457 103 H N -0.025 119.046 119.070 0.002 0.000 2.357 103 H HA -0.076 4.481 4.556 0.001 0.000 0.301 103 H C 2.043 177.397 175.328 0.042 0.000 1.082 103 H CA 1.649 57.723 56.048 0.043 0.000 1.342 103 H CB -0.371 29.418 29.762 0.046 0.000 1.389 103 H HN 0.398 nan 8.280 nan 0.000 0.511 104 C N 0.845 120.083 119.300 -0.104 0.000 2.435 104 C HA -0.086 4.374 4.460 0.001 0.000 0.279 104 C C 2.906 177.804 174.990 -0.154 0.000 1.321 104 C CA 0.110 59.032 59.018 -0.160 0.000 1.752 104 C CB -1.050 26.657 27.740 -0.056 0.000 1.959 104 C HN 0.501 nan 8.230 nan 0.000 0.500 105 L N 0.540 121.710 121.223 -0.088 0.000 2.046 105 L HA -0.075 4.266 4.340 0.001 0.000 0.208 105 L C 2.310 179.157 176.870 -0.038 0.000 1.077 105 L CA 1.758 56.586 54.840 -0.019 0.000 0.747 105 L CB -1.212 40.888 42.059 0.067 0.000 0.896 105 L HN 0.329 nan 8.230 nan 0.000 0.432 106 L N -2.006 119.191 121.223 -0.044 0.000 2.056 106 L HA -0.199 4.141 4.340 0.001 0.000 0.207 106 L C 2.447 179.151 176.870 -0.278 0.000 1.078 106 L CA 0.669 55.482 54.840 -0.044 0.000 0.749 106 L CB -0.536 41.573 42.059 0.083 0.000 0.901 106 L HN 0.050 nan 8.230 nan 0.000 0.433 107 V N -0.453 119.271 119.914 -0.316 0.000 2.287 107 V HA -0.304 3.816 4.120 0.001 0.000 0.248 107 V C 2.559 178.461 176.094 -0.321 0.000 1.053 107 V CA 2.407 64.500 62.300 -0.344 0.000 1.027 107 V CB -0.777 30.842 31.823 -0.340 0.000 0.646 107 V HN 0.489 nan 8.190 nan 0.000 0.447 108 T N 0.279 114.684 114.554 -0.248 0.000 2.708 108 T HA -0.153 4.198 4.350 0.001 0.000 0.266 108 T C 1.882 176.396 174.700 -0.310 0.000 1.037 108 T CA 1.394 63.367 62.100 -0.212 0.000 1.146 108 T CB -0.325 68.448 68.868 -0.158 0.000 0.865 108 T HN 0.140 nan 8.240 nan 0.000 0.435 109 L N 1.365 122.388 121.223 -0.333 0.000 2.012 109 L HA 0.016 4.357 4.340 0.001 0.000 0.210 109 L C 2.867 179.430 176.870 -0.511 0.000 1.073 109 L CA 1.706 56.340 54.840 -0.342 0.000 0.748 109 L CB -1.531 40.458 42.059 -0.117 0.000 0.891 109 L HN 0.265 nan 8.230 nan 0.000 0.431 110 A N -0.923 121.344 122.820 -0.921 0.000 1.986 110 A HA -0.176 4.145 4.320 0.001 0.000 0.220 110 A C 2.358 179.620 177.584 -0.538 0.000 1.171 110 A CA 1.949 53.273 52.037 -1.188 0.000 0.640 110 A CB -0.741 17.483 19.000 -1.294 0.000 0.811 110 A HN 0.421 nan 8.150 nan 0.000 0.451 111 A N -2.557 120.005 122.820 -0.430 0.000 2.132 111 A HA 0.056 4.377 4.320 0.001 0.000 0.213 111 A C 1.834 179.163 177.584 -0.425 0.000 1.154 111 A CA 0.910 52.718 52.037 -0.382 0.000 0.753 111 A CB -0.435 18.327 19.000 -0.397 0.000 0.826 111 A HN 0.650 nan 8.150 nan 0.000 0.469 112 H N -1.302 117.592 119.070 -0.293 0.000 2.654 112 H HA 0.319 4.876 4.556 0.001 0.000 0.264 112 H C -0.084 175.190 175.328 -0.090 0.000 0.954 112 H CA 0.352 56.278 56.048 -0.203 0.000 1.199 112 H CB 0.508 30.040 29.762 -0.382 0.000 1.446 112 H HN 0.271 nan 8.280 nan 0.000 0.516 113 L N 3.047 124.259 121.223 -0.019 0.000 2.784 113 L HA 0.194 4.535 4.340 0.001 0.000 0.241 113 L C -1.693 175.209 176.870 0.054 0.000 1.352 113 L CA -1.239 53.631 54.840 0.049 0.000 0.911 113 L CB 1.220 43.331 42.059 0.087 0.000 1.227 113 L HN -0.042 nan 8.230 nan 0.000 0.501 114 P HA -0.142 nan 4.420 nan 0.000 0.217 114 P C 1.350 178.699 177.300 0.082 0.000 1.150 114 P CA 1.127 64.250 63.100 0.039 0.000 0.832 114 P CB 0.539 32.243 31.700 0.007 0.000 0.787 115 A N -0.206 122.659 122.820 0.075 0.000 2.021 115 A HA -0.061 4.260 4.320 0.001 0.000 0.216 115 A C 1.901 179.540 177.584 0.092 0.000 1.163 115 A CA 1.101 53.181 52.037 0.072 0.000 0.676 115 A CB -0.688 18.344 19.000 0.054 0.000 0.818 115 A HN 0.098 nan 8.150 nan 0.000 0.453 116 E N -1.584 118.689 120.200 0.121 0.000 2.400 116 E HA 0.161 4.511 4.350 0.001 0.000 0.195 116 E C 0.017 176.726 176.600 0.182 0.000 1.012 116 E CA -0.086 56.392 56.400 0.130 0.000 0.875 116 E CB -0.024 29.754 29.700 0.129 0.000 0.859 116 E HN 0.469 nan 8.360 nan 0.000 0.498 117 F N 2.861 122.831 119.950 0.032 0.000 2.666 117 F HA 0.106 4.633 4.527 0.001 0.000 0.362 117 F C 0.356 176.188 175.800 0.052 0.000 1.190 117 F CA -0.530 57.489 58.000 0.033 0.000 1.328 117 F CB -0.792 38.201 39.000 -0.011 0.000 1.682 117 F HN -0.187 nan 8.300 nan 0.000 0.623 118 T N 0.324 114.858 114.554 -0.034 0.000 2.813 118 T HA 0.177 4.527 4.350 0.001 0.000 0.297 118 T C -1.476 173.133 174.700 -0.151 0.000 1.036 118 T CA -1.445 60.623 62.100 -0.053 0.000 1.044 118 T CB 0.936 69.792 68.868 -0.019 0.000 0.993 118 T HN 0.088 nan 8.240 nan 0.000 0.535 119 P HA -0.097 nan 4.420 nan 0.000 0.216 119 P C 1.665 178.891 177.300 -0.124 0.000 1.150 119 P CA 1.613 64.658 63.100 -0.092 0.000 0.843 119 P CB -0.336 31.334 31.700 -0.051 0.000 0.787 120 A N -0.750 122.018 122.820 -0.087 0.000 1.858 120 A HA -0.158 4.163 4.320 0.001 0.000 0.216 120 A C 2.379 179.922 177.584 -0.069 0.000 1.190 120 A CA 1.877 53.874 52.037 -0.068 0.000 0.617 120 A CB -1.634 17.343 19.000 -0.040 0.000 0.827 120 A HN 0.045 nan 8.150 nan 0.000 0.443 121 V N -0.355 119.510 119.914 -0.081 0.000 2.427 121 V HA -0.266 3.854 4.120 0.001 0.000 0.248 121 V C 2.410 178.451 176.094 -0.088 0.000 1.051 121 V CA 2.183 64.448 62.300 -0.058 0.000 1.048 121 V CB -0.987 30.821 31.823 -0.026 0.000 0.666 121 V HN 0.852 nan 8.190 nan 0.000 0.456 122 H N 0.103 118.901 119.070 -0.453 0.000 2.387 122 H HA -0.163 4.393 4.556 0.001 0.000 0.299 122 H C 2.206 177.436 175.328 -0.163 0.000 1.090 122 H CA 1.312 57.038 56.048 -0.536 0.000 1.332 122 H CB 0.181 29.417 29.762 -0.876 0.000 1.386 122 H HN 0.437 nan 8.280 nan 0.000 0.516 123 A N -0.049 122.712 122.820 -0.098 0.000 1.929 123 A HA -0.100 4.221 4.320 0.001 0.000 0.216 123 A C 2.549 180.136 177.584 0.006 0.000 1.176 123 A CA 1.374 53.356 52.037 -0.093 0.000 0.628 123 A CB -0.462 18.471 19.000 -0.112 0.000 0.816 123 A HN 0.450 nan 8.150 nan 0.000 0.444 124 S N -0.078 115.634 115.700 0.021 0.000 2.368 124 S HA -0.045 4.426 4.470 0.001 0.000 0.224 124 S C 1.790 176.464 174.600 0.124 0.000 1.029 124 S CA 1.350 59.581 58.200 0.053 0.000 0.988 124 S CB -0.390 62.827 63.200 0.028 0.000 0.838 124 S HN 0.504 nan 8.310 nan 0.000 0.462 125 L N 1.199 122.518 121.223 0.160 0.000 2.093 125 L HA -0.114 4.226 4.340 0.001 0.000 0.208 125 L C 2.307 179.347 176.870 0.284 0.000 1.085 125 L CA 1.350 56.350 54.840 0.266 0.000 0.755 125 L CB -0.547 41.693 42.059 0.303 0.000 0.904 125 L HN 0.295 nan 8.230 nan 0.000 0.435 126 D N 0.351 120.886 120.400 0.225 0.000 2.097 126 D HA -0.218 4.422 4.640 0.001 0.000 0.195 126 D C 2.102 178.468 176.300 0.111 0.000 0.989 126 D CA 1.455 55.560 54.000 0.175 0.000 0.827 126 D CB 0.146 41.037 40.800 0.152 0.000 0.966 126 D HN 0.116 nan 8.370 nan 0.000 0.456 127 K N -0.943 119.516 120.400 0.098 0.000 2.211 127 K HA -0.079 4.241 4.320 0.001 0.000 0.203 127 K C 1.880 178.530 176.600 0.084 0.000 1.050 127 K CA 0.844 57.170 56.287 0.066 0.000 0.945 127 K CB -0.264 32.268 32.500 0.054 0.000 0.732 127 K HN 0.245 nan 8.250 nan 0.000 0.451 128 F N 1.409 121.356 119.950 -0.005 0.000 2.128 128 F HA -0.069 4.458 4.527 -0.000 0.000 0.295 128 F C 1.591 177.369 175.800 -0.037 0.000 1.100 128 F CA 1.155 59.136 58.000 -0.031 0.000 1.260 128 F CB -0.208 38.765 39.000 -0.044 0.000 1.009 128 F HN -0.149 nan 8.300 nan 0.000 0.476 129 L N 0.230 121.342 121.223 -0.186 0.000 2.046 129 L HA -0.162 4.179 4.340 0.001 0.000 0.208 129 L C 2.829 179.566 176.870 -0.222 0.000 1.077 129 L CA 1.167 55.834 54.840 -0.288 0.000 0.747 129 L CB -1.163 40.882 42.059 -0.024 0.000 0.896 129 L HN 0.280 nan 8.230 nan 0.000 0.432 130 A N -0.878 121.876 122.820 -0.110 0.000 1.978 130 A HA -0.199 4.122 4.320 0.001 0.000 0.220 130 A C 2.490 179.992 177.584 -0.136 0.000 1.170 130 A CA 2.135 54.120 52.037 -0.088 0.000 0.636 130 A CB -0.507 18.471 19.000 -0.037 0.000 0.810 130 A HN 0.382 nan 8.150 nan 0.000 0.448 131 S N -0.742 114.856 115.700 -0.170 0.000 2.387 131 S HA -0.073 4.398 4.470 0.001 0.000 0.226 131 S C 1.858 176.317 174.600 -0.234 0.000 1.026 131 S CA 1.179 59.278 58.200 -0.167 0.000 0.972 131 S CB -0.268 62.861 63.200 -0.119 0.000 0.814 131 S HN 0.344 nan 8.310 nan 0.000 0.477 132 V N 1.683 121.381 119.914 -0.360 0.000 2.358 132 V HA -0.142 3.979 4.120 0.001 0.000 0.246 132 V C 2.378 178.292 176.094 -0.300 0.000 1.047 132 V CA 1.765 63.852 62.300 -0.355 0.000 1.035 132 V CB -0.837 30.692 31.823 -0.489 0.000 0.658 132 V HN 0.418 nan 8.190 nan 0.000 0.452 133 S N -0.286 115.251 115.700 -0.273 0.000 2.359 133 S HA -0.227 4.243 4.470 0.001 0.000 0.224 133 S C 2.095 176.470 174.600 -0.376 0.000 1.035 133 S CA 2.067 60.077 58.200 -0.318 0.000 1.018 133 S CB -0.510 62.604 63.200 -0.144 0.000 0.876 133 S HN 0.660 nan 8.310 nan 0.000 0.448 134 T N 2.141 116.550 114.554 -0.241 0.000 2.720 134 T HA -0.069 4.282 4.350 0.001 0.000 0.268 134 T C 1.920 176.500 174.700 -0.200 0.000 1.037 134 T CA 1.231 63.218 62.100 -0.188 0.000 1.144 134 T CB -0.407 68.385 68.868 -0.128 0.000 0.864 134 T HN 0.180 nan 8.240 nan 0.000 0.444 135 V N 1.305 121.094 119.914 -0.208 0.000 2.307 135 V HA -0.066 4.054 4.120 0.001 0.000 0.245 135 V C 2.357 178.306 176.094 -0.241 0.000 1.045 135 V CA 1.405 63.593 62.300 -0.187 0.000 1.024 135 V CB -0.556 31.172 31.823 -0.160 0.000 0.651 135 V HN 0.447 nan 8.190 nan 0.000 0.449 136 L N 0.587 121.596 121.223 -0.356 0.000 2.551 136 L HA -0.057 4.283 4.340 0.001 0.000 0.228 136 L C 2.034 178.584 176.870 -0.534 0.000 1.153 136 L CA 1.556 56.122 54.840 -0.456 0.000 0.851 136 L CB -0.505 41.153 42.059 -0.668 0.000 0.959 136 L HN 0.593 nan 8.230 nan 0.000 0.451 137 T N -6.164 108.115 114.554 -0.460 0.000 3.040 137 T HA 0.037 4.387 4.350 0.001 0.000 0.266 137 T C 1.789 176.373 174.700 -0.194 0.000 1.005 137 T CA 0.365 62.275 62.100 -0.318 0.000 0.906 137 T CB 0.219 68.980 68.868 -0.179 0.000 1.082 137 T HN 0.261 nan 8.240 nan 0.000 0.531 138 S N 2.707 118.288 115.700 -0.199 0.000 2.374 138 S HA -0.166 4.305 4.470 0.001 0.000 0.227 138 S C 1.835 176.365 174.600 -0.116 0.000 1.037 138 S CA 0.613 58.739 58.200 -0.124 0.000 1.024 138 S CB -0.515 62.618 63.200 -0.112 0.000 0.861 138 S HN 0.292 nan 8.310 nan 0.000 0.456 139 K N 0.679 120.956 120.400 -0.204 0.000 2.515 139 K HA 0.105 4.425 4.320 0.001 0.000 0.196 139 K C 1.350 177.821 176.600 -0.215 0.000 1.038 139 K CA 0.755 56.928 56.287 -0.189 0.000 0.967 139 K CB -0.678 31.690 32.500 -0.221 0.000 0.780 139 K HN 0.696 nan 8.250 nan 0.000 0.483 140 Y N 0.261 120.504 120.300 -0.096 0.000 2.190 140 Y HA 0.023 4.575 4.550 0.002 0.000 0.290 140 Y C 1.324 177.190 175.900 -0.055 0.000 1.115 140 Y CA 0.383 58.429 58.100 -0.090 0.000 1.107 140 Y CB 0.452 38.866 38.460 -0.076 0.000 1.033 140 Y HN -0.096 nan 8.280 nan 0.000 0.502 141 R N 0.000 120.580 120.500 0.133 0.000 2.786 141 R HA 0.000 4.341 4.340 0.001 0.000 0.208 141 R CA 0.000 56.139 56.100 0.064 0.000 0.921 141 R CB 0.000 30.329 30.300 0.048 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535