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 1j41_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 175.709 176.094 -0.642 0.000 1.182 1 V CA 0.000 62.041 62.300 -0.431 0.000 1.235 1 V CB 0.000 31.678 31.823 -0.241 0.000 1.184 2 H N 4.372 123.418 119.070 -0.040 0.000 3.013 2 H HA 0.685 5.241 4.556 -0.000 0.000 0.326 2 H C -0.683 174.615 175.328 -0.050 0.000 0.973 2 H CA -0.649 55.372 56.048 -0.045 0.000 1.369 2 H CB 1.680 31.420 29.762 -0.036 0.000 1.598 2 H HN 0.420 nan 8.280 nan 0.000 0.518 3 L N 2.540 123.778 121.223 0.026 0.000 2.371 3 L HA 0.256 4.596 4.340 -0.000 0.000 0.272 3 L C 0.970 177.836 176.870 -0.006 0.000 1.124 3 L CA -0.229 54.599 54.840 -0.019 0.000 0.816 3 L CB 0.984 43.001 42.059 -0.070 0.000 1.129 3 L HN 0.771 nan 8.230 nan 0.000 0.448 4 T N -0.228 114.317 114.554 -0.016 0.000 2.813 4 T HA 0.212 4.562 4.350 -0.000 0.000 0.297 4 T C -1.831 172.851 174.700 -0.029 0.000 1.036 4 T CA -1.358 60.731 62.100 -0.018 0.000 1.044 4 T CB 0.736 69.593 68.868 -0.018 0.000 0.993 4 T HN 0.426 nan 8.240 nan 0.000 0.535 5 P HA -0.163 nan 4.420 nan 0.000 0.216 5 P C 1.617 178.898 177.300 -0.031 0.000 1.153 5 P CA 1.155 64.237 63.100 -0.030 0.000 0.858 5 P CB 0.039 31.724 31.700 -0.025 0.000 0.789 6 E N 0.222 120.406 120.200 -0.027 0.000 2.106 6 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 6 E C 1.810 178.390 176.600 -0.034 0.000 0.984 6 E CA 1.165 57.550 56.400 -0.026 0.000 0.806 6 E CB -1.029 28.658 29.700 -0.021 0.000 0.750 6 E HN 0.414 nan 8.360 nan 0.000 0.458 7 E N 1.296 121.470 120.200 -0.043 0.000 2.072 7 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 7 E C 2.102 178.649 176.600 -0.088 0.000 0.985 7 E CA 0.908 57.270 56.400 -0.063 0.000 0.801 7 E CB -0.029 29.631 29.700 -0.066 0.000 0.750 7 E HN 0.212 nan 8.360 nan 0.000 0.452 8 K N 0.438 120.789 120.400 -0.081 0.000 2.063 8 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 8 K C 2.422 178.979 176.600 -0.072 0.000 1.048 8 K CA 1.323 57.553 56.287 -0.095 0.000 0.928 8 K CB -0.226 32.227 32.500 -0.077 0.000 0.713 8 K HN -0.053 nan 8.250 nan 0.000 0.442 9 S N 0.397 116.070 115.700 -0.045 0.000 2.368 9 S HA -0.162 4.307 4.470 -0.000 0.000 0.225 9 S C 2.036 176.632 174.600 -0.006 0.000 1.030 9 S CA 1.328 59.515 58.200 -0.022 0.000 0.999 9 S CB -0.206 62.985 63.200 -0.015 0.000 0.844 9 S HN 0.381 nan 8.310 nan 0.000 0.459 10 A N 0.766 123.578 122.820 -0.014 0.000 1.902 10 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 10 A C 2.357 179.975 177.584 0.056 0.000 1.181 10 A CA 1.734 53.779 52.037 0.012 0.000 0.623 10 A CB -1.085 17.913 19.000 -0.003 0.000 0.818 10 A HN 0.449 nan 8.150 nan 0.000 0.443 11 V N -0.274 119.620 119.914 -0.032 0.000 2.287 11 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 11 V C 2.769 178.929 176.094 0.110 0.000 1.053 11 V CA 2.570 64.808 62.300 -0.103 0.000 1.027 11 V CB -1.185 30.372 31.823 -0.444 0.000 0.646 11 V HN 0.613 nan 8.190 nan 0.000 0.447 12 T N 0.058 114.640 114.554 0.047 0.000 2.777 12 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 12 T C 2.047 176.843 174.700 0.161 0.000 1.040 12 T CA 1.455 63.617 62.100 0.103 0.000 1.141 12 T CB -0.391 68.494 68.868 0.029 0.000 0.868 12 T HN 0.568 nan 8.240 nan 0.000 0.444 13 A N 1.239 124.125 122.820 0.110 0.000 1.865 13 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 13 A C 2.252 179.900 177.584 0.106 0.000 1.191 13 A CA 1.398 53.490 52.037 0.092 0.000 0.623 13 A CB -0.931 18.101 19.000 0.053 0.000 0.826 13 A HN 0.411 nan 8.150 nan 0.000 0.444 14 L N -1.415 119.880 121.223 0.120 0.000 2.046 14 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 14 L C 2.351 179.304 176.870 0.138 0.000 1.077 14 L CA 1.694 56.532 54.840 -0.003 0.000 0.747 14 L CB -0.388 41.656 42.059 -0.026 0.000 0.896 14 L HN 0.696 nan 8.230 nan 0.000 0.432 15 W N 0.155 121.544 121.300 0.148 0.000 2.374 15 W HA -0.129 4.531 4.660 -0.000 0.000 0.288 15 W C 1.953 178.564 176.519 0.154 0.000 1.218 15 W CA 1.169 58.633 57.345 0.199 0.000 1.245 15 W CB -0.304 29.297 29.460 0.234 0.000 1.126 15 W HN 0.379 nan 8.180 nan 0.000 0.545 16 G N 0.651 109.585 108.800 0.224 0.000 2.479 16 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 16 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 16 G C 1.466 176.401 174.900 0.058 0.000 1.115 16 G CA 0.706 45.878 45.100 0.119 0.000 0.757 16 G HN 0.269 nan 8.290 nan 0.000 0.560 17 K N -0.360 120.095 120.400 0.093 0.000 2.367 17 K HA 0.229 4.549 4.320 -0.000 0.000 0.194 17 K C 0.148 176.825 176.600 0.129 0.000 1.027 17 K CA -0.301 56.079 56.287 0.155 0.000 1.075 17 K CB 1.066 33.759 32.500 0.320 0.000 0.845 17 K HN 0.116 nan 8.250 nan 0.000 0.529 18 V N 3.048 122.940 119.914 -0.036 0.000 2.555 18 V HA -0.011 4.109 4.120 -0.000 0.000 0.286 18 V C 0.239 176.161 176.094 -0.288 0.000 1.044 18 V CA -0.586 61.563 62.300 -0.253 0.000 1.026 18 V CB 0.849 32.178 31.823 -0.823 0.000 0.981 18 V HN 0.236 nan 8.190 nan 0.000 0.480 19 N N 4.488 123.050 118.700 -0.230 0.000 2.482 19 N HA 0.054 4.794 4.740 -0.000 0.000 0.242 19 N C 0.828 176.214 175.510 -0.207 0.000 1.100 19 N CA 0.120 53.067 53.050 -0.172 0.000 0.946 19 N CB 1.312 39.737 38.487 -0.104 0.000 1.227 19 N HN 0.547 nan 8.380 nan 0.000 0.508 20 V N 1.373 121.164 119.914 -0.205 0.000 2.407 20 V HA -0.135 3.985 4.120 -0.000 0.000 0.248 20 V C 1.322 177.384 176.094 -0.054 0.000 1.055 20 V CA 1.617 63.823 62.300 -0.157 0.000 1.049 20 V CB -0.334 31.480 31.823 -0.016 0.000 0.662 20 V HN 0.336 nan 8.190 nan 0.000 0.455 21 D N 0.628 121.006 120.400 -0.037 0.000 2.087 21 D HA -0.216 4.424 4.640 -0.000 0.000 0.192 21 D C 2.155 178.432 176.300 -0.037 0.000 0.993 21 D CA 2.203 56.191 54.000 -0.020 0.000 0.828 21 D CB -0.388 40.403 40.800 -0.015 0.000 0.968 21 D HN 0.800 nan 8.370 nan 0.000 0.448 22 E N 0.574 120.742 120.200 -0.054 0.000 2.051 22 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 22 E C 2.125 178.683 176.600 -0.070 0.000 0.991 22 E CA 1.045 57.420 56.400 -0.042 0.000 0.799 22 E CB 0.014 29.702 29.700 -0.021 0.000 0.748 22 E HN 0.023 nan 8.360 nan 0.000 0.449 23 V N 0.987 120.806 119.914 -0.159 0.000 2.407 23 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 23 V C 2.446 178.461 176.094 -0.132 0.000 1.055 23 V CA 1.896 64.047 62.300 -0.249 0.000 1.049 23 V CB -0.931 30.657 31.823 -0.393 0.000 0.662 23 V HN 0.533 nan 8.190 nan 0.000 0.455 24 G N 0.067 108.824 108.800 -0.072 0.000 2.421 24 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 24 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 24 G C 1.651 176.538 174.900 -0.022 0.000 1.171 24 G CA 0.926 46.010 45.100 -0.028 0.000 0.775 24 G HN 0.574 nan 8.290 nan 0.000 0.543 25 G N 0.594 109.382 108.800 -0.019 0.000 2.440 25 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 25 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 25 G C 1.616 176.508 174.900 -0.014 0.000 1.154 25 G CA 1.395 46.489 45.100 -0.010 0.000 0.767 25 G HN 0.519 nan 8.290 nan 0.000 0.552 26 E N 0.733 120.922 120.200 -0.018 0.000 2.077 26 E HA 0.051 4.401 4.350 -0.000 0.000 0.193 26 E C 2.672 179.260 176.600 -0.021 0.000 0.989 26 E CA 1.447 57.844 56.400 -0.006 0.000 0.800 26 E CB -0.448 29.268 29.700 0.027 0.000 0.746 26 E HN 0.301 nan 8.360 nan 0.000 0.452 27 A N 0.369 123.165 122.820 -0.041 0.000 1.873 27 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 27 A C 2.170 179.745 177.584 -0.015 0.000 1.186 27 A CA 1.411 53.425 52.037 -0.038 0.000 0.616 27 A CB -0.780 18.182 19.000 -0.064 0.000 0.823 27 A HN 0.386 nan 8.150 nan 0.000 0.442 28 L N 0.167 121.383 121.223 -0.012 0.000 2.056 28 L HA 0.016 4.356 4.340 -0.000 0.000 0.207 28 L C 2.391 179.237 176.870 -0.041 0.000 1.078 28 L CA 2.256 57.087 54.840 -0.014 0.000 0.749 28 L CB -1.107 40.947 42.059 -0.009 0.000 0.901 28 L HN 0.305 nan 8.230 nan 0.000 0.433 29 G N -0.742 108.037 108.800 -0.034 0.000 2.446 29 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 29 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 29 G C 1.776 176.652 174.900 -0.040 0.000 1.168 29 G CA 0.803 45.881 45.100 -0.036 0.000 0.771 29 G HN 0.382 nan 8.290 nan 0.000 0.551 30 R N -0.586 119.893 120.500 -0.035 0.000 2.120 30 R HA 0.019 4.359 4.340 -0.000 0.000 0.234 30 R C 2.508 178.779 176.300 -0.049 0.000 1.123 30 R CA 0.949 57.018 56.100 -0.052 0.000 0.975 30 R CB -0.455 29.817 30.300 -0.047 0.000 0.866 30 R HN 0.382 nan 8.270 nan 0.000 0.446 31 L N 0.782 122.010 121.223 0.007 0.000 2.012 31 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 31 L C 1.766 178.639 176.870 0.006 0.000 1.073 31 L CA 1.727 56.615 54.840 0.080 0.000 0.748 31 L CB -0.275 41.836 42.059 0.086 0.000 0.891 31 L HN 0.061 nan 8.230 nan 0.000 0.431 32 L N -1.571 119.634 121.223 -0.031 0.000 2.291 32 L HA -0.076 4.264 4.340 -0.000 0.000 0.214 32 L C 2.217 179.033 176.870 -0.090 0.000 1.120 32 L CA 0.931 55.743 54.840 -0.047 0.000 0.799 32 L CB -0.642 41.398 42.059 -0.032 0.000 0.925 32 L HN 0.098 nan 8.230 nan 0.000 0.446 33 V N -2.010 117.840 119.914 -0.107 0.000 2.379 33 V HA -0.116 4.004 4.120 -0.000 0.000 0.243 33 V C 2.210 178.174 176.094 -0.216 0.000 1.035 33 V CA 1.025 63.250 62.300 -0.126 0.000 1.035 33 V CB 0.058 31.820 31.823 -0.102 0.000 0.673 33 V HN 0.166 nan 8.190 nan 0.000 0.457 34 V N -1.357 118.360 119.914 -0.329 0.000 2.488 34 V HA -0.090 4.030 4.120 -0.000 0.000 0.246 34 V C 0.754 176.324 176.094 -0.873 0.000 1.046 34 V CA 1.273 63.212 62.300 -0.602 0.000 1.053 34 V CB -0.500 30.870 31.823 -0.756 0.000 0.679 34 V HN 0.612 nan 8.190 nan 0.000 0.458 35 Y N 0.388 120.419 120.300 -0.449 0.000 2.747 35 Y HA 0.385 4.935 4.550 -0.000 0.000 0.362 35 Y C -1.707 173.584 175.900 -1.014 0.000 1.026 35 Y CA -2.880 54.568 58.100 -1.088 0.000 1.135 35 Y CB 0.368 38.182 38.460 -1.077 0.000 1.175 35 Y HN 0.163 nan 8.280 nan 0.000 0.643 36 P HA -0.168 nan 4.420 nan 0.000 0.225 36 P C 1.103 178.384 177.300 -0.032 0.000 1.148 36 P CA 1.266 64.277 63.100 -0.148 0.000 0.779 36 P CB -0.072 31.620 31.700 -0.013 0.000 0.780 37 W N 1.150 122.499 121.300 0.082 0.000 2.421 37 W HA -0.112 4.548 4.660 -0.000 0.000 0.270 37 W C 1.616 178.154 176.519 0.032 0.000 1.233 37 W CA 1.539 58.905 57.345 0.035 0.000 1.226 37 W CB -2.512 26.962 29.460 0.024 0.000 1.121 37 W HN -0.051 nan 8.180 nan 0.000 0.579 38 T N -1.407 113.053 114.554 -0.157 0.000 3.051 38 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 38 T C 1.474 176.312 174.700 0.230 0.000 1.127 38 T CA 1.440 63.603 62.100 0.105 0.000 1.107 38 T CB -0.569 68.351 68.868 0.086 0.000 0.898 38 T HN 0.477 nan 8.240 nan 0.000 0.517 39 Q N 1.094 120.969 119.800 0.126 0.000 2.439 39 Q HA -0.088 4.252 4.340 -0.000 0.000 0.211 39 Q C 2.491 178.510 176.000 0.031 0.000 0.978 39 Q CA 1.032 56.936 55.803 0.167 0.000 0.897 39 Q CB -0.358 28.433 28.738 0.089 0.000 0.956 39 Q HN 0.773 nan 8.270 nan 0.000 0.483 40 R N -0.073 120.338 120.500 -0.147 0.000 2.170 40 R HA -0.155 4.185 4.340 -0.000 0.000 0.242 40 R C 0.895 176.876 176.300 -0.533 0.000 1.145 40 R CA 1.474 57.353 56.100 -0.368 0.000 0.984 40 R CB -0.402 29.583 30.300 -0.524 0.000 0.869 40 R HN 0.191 nan 8.270 nan 0.000 0.455 41 F N -0.382 119.360 119.950 -0.347 0.000 2.765 41 F HA 0.246 4.773 4.527 0.000 0.000 0.302 41 F C 0.372 175.506 175.800 -1.110 0.000 1.111 41 F CA -0.010 57.537 58.000 -0.756 0.000 1.359 41 F CB 0.364 38.728 39.000 -1.060 0.000 1.097 41 F HN -0.106 nan 8.300 nan 0.000 0.577 42 F N -0.910 118.919 119.950 -0.201 0.000 2.810 42 F HA 0.235 4.761 4.527 -0.000 0.000 0.353 42 F C 1.571 177.207 175.800 -0.273 0.000 1.227 42 F CA -0.815 56.869 58.000 -0.526 0.000 1.210 42 F CB -0.498 38.065 39.000 -0.728 0.000 1.039 42 F HN -0.075 nan 8.300 nan 0.000 0.509 43 E N 0.824 120.996 120.200 -0.046 0.000 2.160 43 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 43 E C 2.123 178.781 176.600 0.096 0.000 0.991 43 E CA 1.744 58.158 56.400 0.024 0.000 0.810 43 E CB 0.218 29.912 29.700 -0.010 0.000 0.742 43 E HN 0.421 nan 8.360 nan 0.000 0.466 44 S N -0.525 115.248 115.700 0.123 0.000 2.555 44 S HA -0.064 4.406 4.470 -0.000 0.000 0.230 44 S C 1.385 176.228 174.600 0.405 0.000 0.978 44 S CA 0.214 58.549 58.200 0.225 0.000 0.934 44 S CB -0.251 63.083 63.200 0.223 0.000 0.766 44 S HN 0.154 nan 8.310 nan 0.000 0.533 45 F N 2.528 122.538 119.950 0.100 0.000 2.789 45 F HA 0.415 4.942 4.527 -0.000 0.000 0.300 45 F C 1.945 177.777 175.800 0.054 0.000 1.132 45 F CA -0.483 57.566 58.000 0.082 0.000 1.404 45 F CB -0.574 38.484 39.000 0.098 0.000 1.114 45 F HN 0.494 nan 8.300 nan 0.000 0.584 46 G N 0.006 108.944 108.800 0.230 0.000 2.513 46 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.227 46 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.227 46 G C -0.652 174.314 174.900 0.110 0.000 1.176 46 G CA -0.304 44.874 45.100 0.130 0.000 0.967 46 G HN 0.133 nan 8.290 nan 0.000 0.587 47 D N 1.497 121.944 120.400 0.078 0.000 2.346 47 D HA 0.428 5.067 4.640 -0.000 0.000 0.260 47 D C 1.118 177.456 176.300 0.063 0.000 1.252 47 D CA 0.197 54.231 54.000 0.058 0.000 0.895 47 D CB 0.111 40.934 40.800 0.038 0.000 1.097 47 D HN 0.456 nan 8.370 nan 0.000 0.489 48 L N 2.937 124.196 121.223 0.059 0.000 3.289 48 L HA 0.082 4.422 4.340 -0.000 0.000 0.291 48 L C 1.766 178.655 176.870 0.032 0.000 1.279 48 L CA -0.195 54.676 54.840 0.051 0.000 1.025 48 L CB 0.287 42.386 42.059 0.068 0.000 1.413 48 L HN 0.296 nan 8.230 nan 0.000 0.593 49 S N -1.576 114.140 115.700 0.027 0.000 2.461 49 S HA 0.016 4.486 4.470 -0.000 0.000 0.228 49 S C 0.991 175.598 174.600 0.011 0.000 1.005 49 S CA 0.648 58.860 58.200 0.019 0.000 0.942 49 S CB -0.265 62.946 63.200 0.019 0.000 0.776 49 S HN 0.480 nan 8.310 nan 0.000 0.514 50 T N -3.232 111.326 114.554 0.007 0.000 2.865 50 T HA 0.586 4.936 4.350 -0.000 0.000 0.294 50 T C -2.777 171.918 174.700 -0.008 0.000 1.119 50 T CA -1.726 60.373 62.100 -0.001 0.000 1.007 50 T CB 1.360 70.227 68.868 -0.002 0.000 1.225 50 T HN -0.240 nan 8.240 nan 0.000 0.515 51 P HA -0.054 nan 4.420 nan 0.000 0.215 51 P C 0.890 178.179 177.300 -0.018 0.000 1.157 51 P CA 1.146 64.232 63.100 -0.025 0.000 0.868 51 P CB -0.022 31.659 31.700 -0.032 0.000 0.788 52 D N -0.846 119.546 120.400 -0.013 0.000 2.144 52 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 52 D C 2.019 178.316 176.300 -0.004 0.000 0.984 52 D CA 1.477 55.471 54.000 -0.010 0.000 0.834 52 D CB -0.857 39.938 40.800 -0.009 0.000 0.955 52 D HN 0.049 nan 8.370 nan 0.000 0.465 53 A N 0.556 123.376 122.820 0.000 0.000 1.940 53 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 53 A C 2.504 180.096 177.584 0.014 0.000 1.176 53 A CA 1.290 53.332 52.037 0.009 0.000 0.631 53 A CB -0.679 18.330 19.000 0.014 0.000 0.814 53 A HN 0.155 nan 8.150 nan 0.000 0.446 54 V N -0.200 119.719 119.914 0.008 0.000 2.283 54 V HA -0.241 3.879 4.120 -0.000 0.000 0.243 54 V C 2.673 178.768 176.094 0.001 0.000 1.039 54 V CA 1.927 64.233 62.300 0.009 0.000 1.016 54 V CB -0.623 31.197 31.823 -0.006 0.000 0.650 54 V HN 0.491 nan 8.190 nan 0.000 0.449 55 M N 0.574 120.170 119.600 -0.008 0.000 2.175 55 M HA -0.028 4.452 4.480 -0.000 0.000 0.264 55 M C 2.100 178.396 176.300 -0.007 0.000 1.063 55 M CA 1.973 57.267 55.300 -0.010 0.000 1.119 55 M CB -1.590 31.002 32.600 -0.013 0.000 1.377 55 M HN 0.445 nan 8.290 nan 0.000 0.415 56 G N 0.092 108.889 108.800 -0.006 0.000 3.042 56 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.212 56 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.212 56 G C 0.574 175.470 174.900 -0.008 0.000 1.166 56 G CA -0.285 44.810 45.100 -0.008 0.000 0.767 56 G HN 0.406 nan 8.290 nan 0.000 0.546 57 N N 1.304 120.004 118.700 -0.000 0.000 2.434 57 N HA 0.081 4.821 4.740 -0.000 0.000 0.268 57 N C -1.531 173.963 175.510 -0.026 0.000 1.256 57 N CA -1.228 51.823 53.050 0.001 0.000 0.914 57 N CB 1.924 40.432 38.487 0.036 0.000 1.088 57 N HN -0.086 nan 8.380 nan 0.000 0.478 58 P HA -0.082 nan 4.420 nan 0.000 0.218 58 P C 0.805 178.030 177.300 -0.125 0.000 1.149 58 P CA 1.409 64.470 63.100 -0.065 0.000 0.817 58 P CB 0.353 32.019 31.700 -0.058 0.000 0.785 59 K N -0.652 119.620 120.400 -0.213 0.000 2.097 59 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 59 K C 1.958 178.267 176.600 -0.486 0.000 1.050 59 K CA 1.010 56.992 56.287 -0.510 0.000 0.938 59 K CB -0.787 31.215 32.500 -0.830 0.000 0.718 59 K HN -0.004 nan 8.250 nan 0.000 0.442 60 V N 2.037 121.872 119.914 -0.132 0.000 2.295 60 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 60 V C 2.040 178.154 176.094 0.035 0.000 1.049 60 V CA 1.803 64.149 62.300 0.077 0.000 1.024 60 V CB -0.366 31.496 31.823 0.065 0.000 0.648 60 V HN 0.295 nan 8.190 nan 0.000 0.447 61 K N 0.173 120.565 120.400 -0.013 0.000 2.057 61 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 61 K C 2.298 178.897 176.600 -0.003 0.000 1.049 61 K CA 1.455 57.736 56.287 -0.009 0.000 0.931 61 K CB -0.444 32.044 32.500 -0.020 0.000 0.714 61 K HN 0.471 nan 8.250 nan 0.000 0.440 62 A N 0.769 123.574 122.820 -0.026 0.000 1.902 62 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 62 A C 1.937 179.549 177.584 0.047 0.000 1.181 62 A CA 1.729 53.760 52.037 -0.011 0.000 0.623 62 A CB -0.706 18.264 19.000 -0.050 0.000 0.818 62 A HN 0.335 nan 8.150 nan 0.000 0.443 63 H N -0.359 118.705 119.070 -0.010 0.000 2.389 63 H HA -0.000 4.556 4.556 -0.000 0.000 0.299 63 H C 2.193 177.588 175.328 0.112 0.000 1.081 63 H CA 1.603 57.721 56.048 0.116 0.000 1.345 63 H CB -0.496 29.450 29.762 0.307 0.000 1.393 63 H HN 0.365 nan 8.280 nan 0.000 0.520 64 G N 0.315 109.151 108.800 0.061 0.000 2.450 64 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.220 64 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.220 64 G C 1.620 176.516 174.900 -0.008 0.000 1.130 64 G CA 0.805 45.912 45.100 0.010 0.000 0.760 64 G HN 0.381 nan 8.290 nan 0.000 0.557 65 K N 0.215 120.613 120.400 -0.004 0.000 2.063 65 K HA -0.057 4.262 4.320 -0.000 0.000 0.208 65 K C 2.544 179.155 176.600 0.018 0.000 1.048 65 K CA 1.244 57.538 56.287 0.012 0.000 0.928 65 K CB -0.137 32.370 32.500 0.012 0.000 0.713 65 K HN 0.197 nan 8.250 nan 0.000 0.442 66 K N 0.516 120.895 120.400 -0.035 0.000 2.026 66 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 66 K C 2.104 178.709 176.600 0.008 0.000 1.048 66 K CA 1.325 57.593 56.287 -0.032 0.000 0.929 66 K CB -0.129 32.289 32.500 -0.136 0.000 0.713 66 K HN -0.058 nan 8.250 nan 0.000 0.439 67 V N 1.795 121.680 119.914 -0.049 0.000 2.261 67 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 67 V C 2.251 178.437 176.094 0.153 0.000 1.047 67 V CA 1.568 63.898 62.300 0.051 0.000 1.015 67 V CB -0.314 31.527 31.823 0.031 0.000 0.642 67 V HN 0.363 nan 8.190 nan 0.000 0.446 68 L N 0.082 121.388 121.223 0.139 0.000 2.217 68 L HA -0.052 4.288 4.340 -0.000 0.000 0.211 68 L C 2.514 179.594 176.870 0.350 0.000 1.107 68 L CA 1.595 56.586 54.840 0.253 0.000 0.783 68 L CB -1.132 41.038 42.059 0.185 0.000 0.919 68 L HN 0.510 nan 8.230 nan 0.000 0.442 69 G N -0.325 108.613 108.800 0.230 0.000 2.446 69 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 69 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 69 G C 1.708 176.741 174.900 0.221 0.000 1.168 69 G CA 0.855 46.082 45.100 0.213 0.000 0.771 69 G HN 0.492 nan 8.290 nan 0.000 0.551 70 A N 0.110 123.063 122.820 0.221 0.000 1.930 70 A HA 0.136 4.456 4.320 -0.000 0.000 0.217 70 A C 2.165 179.949 177.584 0.334 0.000 1.175 70 A CA 1.435 53.609 52.037 0.228 0.000 0.627 70 A CB -0.505 18.652 19.000 0.262 0.000 0.815 70 A HN 0.382 nan 8.150 nan 0.000 0.443 71 F N 0.709 120.796 119.950 0.228 0.000 2.102 71 F HA -0.167 4.360 4.527 0.000 0.000 0.298 71 F C 2.745 178.572 175.800 0.043 0.000 1.105 71 F CA 1.882 59.988 58.000 0.176 0.000 1.239 71 F CB -0.346 38.712 39.000 0.097 0.000 0.991 71 F HN 0.238 nan 8.300 nan 0.000 0.474 72 S N 0.025 115.915 115.700 0.316 0.000 2.370 72 S HA -0.223 4.247 4.470 -0.000 0.000 0.226 72 S C 1.782 176.385 174.600 0.006 0.000 1.033 72 S CA 1.868 60.182 58.200 0.190 0.000 1.011 72 S CB -0.621 62.936 63.200 0.596 0.000 0.852 72 S HN 0.489 nan 8.310 nan 0.000 0.457 73 D N 0.715 121.150 120.400 0.058 0.000 2.149 73 D HA -0.042 4.598 4.640 -0.000 0.000 0.198 73 D C 2.065 178.340 176.300 -0.042 0.000 0.990 73 D CA 1.272 55.278 54.000 0.009 0.000 0.839 73 D CB -1.060 39.746 40.800 0.011 0.000 0.948 73 D HN 0.549 nan 8.370 nan 0.000 0.460 74 G N 0.679 109.408 108.800 -0.117 0.000 2.448 74 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.219 74 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.219 74 G C 1.674 176.454 174.900 -0.201 0.000 1.127 74 G CA 0.081 45.104 45.100 -0.129 0.000 0.766 74 G HN 0.270 nan 8.290 nan 0.000 0.552 75 L N 0.435 121.439 121.223 -0.364 0.000 2.362 75 L HA 0.031 4.371 4.340 -0.000 0.000 0.219 75 L C 2.996 179.684 176.870 -0.304 0.000 1.134 75 L CA 0.656 55.245 54.840 -0.418 0.000 0.807 75 L CB -0.171 41.536 42.059 -0.587 0.000 0.927 75 L HN 0.305 nan 8.230 nan 0.000 0.447 76 A N -1.369 121.266 122.820 -0.307 0.000 2.251 76 A HA -0.029 4.291 4.320 -0.000 0.000 0.209 76 A C 0.492 177.635 177.584 -0.735 0.000 1.187 76 A CA 0.429 52.181 52.037 -0.475 0.000 0.823 76 A CB -0.497 18.191 19.000 -0.520 0.000 0.846 76 A HN 0.524 nan 8.150 nan 0.000 0.486 77 H N -1.392 117.588 119.070 -0.150 0.000 2.779 77 H HA 0.267 4.823 4.556 -0.000 0.000 0.230 77 H C 0.470 175.726 175.328 -0.120 0.000 1.365 77 H CA -0.575 55.395 56.048 -0.130 0.000 1.086 77 H CB 0.487 30.159 29.762 -0.151 0.000 2.038 77 H HN 0.139 nan 8.280 nan 0.000 0.558 78 L N 0.589 121.769 121.223 -0.073 0.000 2.362 78 L HA -0.082 4.258 4.340 -0.000 0.000 0.219 78 L C 0.998 177.843 176.870 -0.042 0.000 1.134 78 L CA 1.475 56.264 54.840 -0.085 0.000 0.807 78 L CB -0.189 41.794 42.059 -0.128 0.000 0.927 78 L HN 0.480 nan 8.230 nan 0.000 0.447 79 D N -1.538 118.852 120.400 -0.016 0.000 2.339 79 D HA 0.002 4.642 4.640 -0.000 0.000 0.217 79 D C 0.618 176.921 176.300 0.005 0.000 1.050 79 D CA 0.323 54.326 54.000 0.005 0.000 0.856 79 D CB 0.144 40.947 40.800 0.005 0.000 0.922 79 D HN 0.185 nan 8.370 nan 0.000 0.518 80 N N 0.503 119.205 118.700 0.003 0.000 2.664 80 N HA 0.118 4.858 4.740 -0.000 0.000 0.287 80 N C 0.733 176.227 175.510 -0.026 0.000 1.869 80 N CA -0.055 52.984 53.050 -0.018 0.000 0.832 80 N CB 0.024 38.494 38.487 -0.029 0.000 1.293 80 N HN -0.100 nan 8.380 nan 0.000 0.498 81 L N 0.120 121.340 121.223 -0.005 0.000 2.093 81 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 81 L C 1.999 178.925 176.870 0.093 0.000 1.085 81 L CA 1.019 55.904 54.840 0.075 0.000 0.755 81 L CB -0.058 42.037 42.059 0.060 0.000 0.904 81 L HN 0.287 nan 8.230 nan 0.000 0.435 82 K N 0.023 120.408 120.400 -0.025 0.000 2.026 82 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 82 K C 2.153 178.740 176.600 -0.021 0.000 1.048 82 K CA 1.352 57.596 56.287 -0.070 0.000 0.929 82 K CB -0.497 31.831 32.500 -0.287 0.000 0.713 82 K HN 0.373 nan 8.250 nan 0.000 0.439 83 G N 0.500 109.266 108.800 -0.056 0.000 2.421 83 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 83 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 83 G C 1.490 176.310 174.900 -0.132 0.000 1.171 83 G CA 1.350 46.405 45.100 -0.074 0.000 0.775 83 G HN 0.214 nan 8.290 nan 0.000 0.543 84 T N 0.880 115.312 114.554 -0.204 0.000 2.665 84 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 84 T C 1.671 176.057 174.700 -0.524 0.000 1.035 84 T CA 1.153 62.992 62.100 -0.436 0.000 1.151 84 T CB -0.293 68.260 68.868 -0.526 0.000 0.862 84 T HN 0.235 nan 8.240 nan 0.000 0.438 85 F N 0.513 120.403 119.950 -0.100 0.000 2.693 85 F HA 0.515 5.042 4.527 0.000 0.000 0.303 85 F C 1.959 177.736 175.800 -0.039 0.000 1.097 85 F CA -0.629 57.320 58.000 -0.085 0.000 1.330 85 F CB -0.472 38.452 39.000 -0.127 0.000 1.067 85 F HN 0.087 nan 8.300 nan 0.000 0.565 86 A N 0.329 123.194 122.820 0.075 0.000 1.877 86 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 86 A C 2.395 180.025 177.584 0.076 0.000 1.186 86 A CA 2.539 54.628 52.037 0.088 0.000 0.620 86 A CB -1.263 17.765 19.000 0.048 0.000 0.822 86 A HN 0.389 nan 8.150 nan 0.000 0.443 87 T N -1.515 113.061 114.554 0.037 0.000 2.867 87 T HA -0.004 4.346 4.350 -0.000 0.000 0.268 87 T C 1.816 176.570 174.700 0.089 0.000 1.057 87 T CA 1.310 63.434 62.100 0.041 0.000 1.136 87 T CB -0.484 68.390 68.868 0.009 0.000 0.874 87 T HN 0.270 nan 8.240 nan 0.000 0.466 88 L N 1.080 122.382 121.223 0.131 0.000 2.093 88 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 88 L C 3.174 180.211 176.870 0.278 0.000 1.085 88 L CA 1.174 56.157 54.840 0.238 0.000 0.755 88 L CB -0.618 41.605 42.059 0.273 0.000 0.904 88 L HN 0.359 nan 8.230 nan 0.000 0.435 89 S N 0.031 115.844 115.700 0.189 0.000 2.348 89 S HA -0.233 4.237 4.470 -0.000 0.000 0.221 89 S C 1.825 176.501 174.600 0.125 0.000 1.033 89 S CA 1.694 60.024 58.200 0.217 0.000 1.010 89 S CB -0.102 63.237 63.200 0.231 0.000 0.891 89 S HN 0.446 nan 8.310 nan 0.000 0.442 90 E N 0.298 120.545 120.200 0.079 0.000 2.085 90 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 90 E C 2.081 178.669 176.600 -0.021 0.000 0.994 90 E CA 1.359 57.765 56.400 0.009 0.000 0.801 90 E CB -0.285 29.427 29.700 0.020 0.000 0.743 90 E HN 0.432 nan 8.360 nan 0.000 0.453 91 L N 0.346 121.592 121.223 0.038 0.000 2.017 91 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 91 L C 1.956 178.788 176.870 -0.063 0.000 1.073 91 L CA 1.958 56.792 54.840 -0.009 0.000 0.745 91 L CB -0.291 41.781 42.059 0.022 0.000 0.894 91 L HN 0.082 nan 8.230 nan 0.000 0.432 92 H N -2.140 116.933 119.070 0.005 0.000 2.421 92 H HA -0.163 4.393 4.556 -0.000 0.000 0.298 92 H C 2.332 177.600 175.328 -0.099 0.000 1.087 92 H CA 1.649 57.746 56.048 0.081 0.000 1.330 92 H CB -0.498 29.514 29.762 0.417 0.000 1.388 92 H HN 0.548 nan 8.280 nan 0.000 0.526 93 C N 0.293 119.374 119.300 -0.366 0.000 2.543 93 C HA -0.085 4.375 4.460 -0.000 0.000 0.281 93 C C 2.221 176.992 174.990 -0.365 0.000 1.276 93 C CA 1.055 59.654 59.018 -0.698 0.000 1.700 93 C CB -0.424 26.628 27.740 -1.146 0.000 2.093 93 C HN 0.533 nan 8.230 nan 0.000 0.488 94 D N 0.213 120.452 120.400 -0.267 0.000 2.162 94 D HA -0.024 4.616 4.640 -0.000 0.000 0.203 94 D C 2.255 178.347 176.300 -0.346 0.000 0.967 94 D CA 1.051 54.942 54.000 -0.180 0.000 0.840 94 D CB -0.239 40.543 40.800 -0.031 0.000 0.972 94 D HN 0.499 nan 8.370 nan 0.000 0.482 95 K N -0.127 120.051 120.400 -0.369 0.000 2.262 95 K HA 0.240 4.560 4.320 -0.000 0.000 0.200 95 K C 2.120 178.439 176.600 -0.468 0.000 1.058 95 K CA 0.153 56.242 56.287 -0.331 0.000 0.974 95 K CB 0.217 32.622 32.500 -0.159 0.000 0.910 95 K HN 0.166 nan 8.250 nan 0.000 0.484 96 L N 0.357 121.325 121.223 -0.424 0.000 2.513 96 L HA 0.125 4.465 4.340 -0.000 0.000 0.222 96 L C -0.257 176.529 176.870 -0.140 0.000 1.096 96 L CA 0.053 54.736 54.840 -0.261 0.000 0.857 96 L CB -0.426 41.480 42.059 -0.256 0.000 1.026 96 L HN 0.301 nan 8.230 nan 0.000 0.469 97 H N -0.593 118.498 119.070 0.035 0.000 2.692 97 H HA -0.105 4.451 4.556 -0.000 0.000 0.316 97 H C -0.359 175.069 175.328 0.165 0.000 1.176 97 H CA 0.149 56.255 56.048 0.096 0.000 1.142 97 H CB -2.090 27.724 29.762 0.087 0.000 1.475 97 H HN 0.065 nan 8.280 nan 0.000 0.423 98 V N 1.525 121.520 119.914 0.134 0.000 2.364 98 V HA 0.039 4.159 4.120 -0.000 0.000 0.272 98 V C 0.966 177.039 176.094 -0.035 0.000 1.036 98 V CA -0.645 61.562 62.300 -0.154 0.000 0.880 98 V CB 1.781 33.392 31.823 -0.354 0.000 0.991 98 V HN 0.297 nan 8.190 nan 0.000 0.460 99 D N 7.971 128.359 120.400 -0.020 0.000 2.520 99 D HA 0.041 4.681 4.640 -0.000 0.000 0.243 99 D C -1.493 174.517 176.300 -0.483 0.000 1.160 99 D CA -1.484 52.445 54.000 -0.119 0.000 0.877 99 D CB 1.723 42.532 40.800 0.016 0.000 1.150 99 D HN 0.247 nan 8.370 nan 0.000 0.494 100 P HA -0.111 nan 4.420 nan 0.000 0.228 100 P C 0.956 177.935 177.300 -0.535 0.000 1.151 100 P CA 0.597 63.179 63.100 -0.863 0.000 0.770 100 P CB 0.296 31.656 31.700 -0.568 0.000 0.786 101 E N 0.698 120.703 120.200 -0.326 0.000 2.160 101 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 101 E C 1.493 177.970 176.600 -0.205 0.000 0.991 101 E CA 1.559 57.848 56.400 -0.184 0.000 0.810 101 E CB -1.045 28.598 29.700 -0.094 0.000 0.742 101 E HN 0.280 nan 8.360 nan 0.000 0.466 102 N N -1.009 117.500 118.700 -0.319 0.000 2.205 102 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 102 N C 1.133 176.528 175.510 -0.191 0.000 1.015 102 N CA 1.265 54.159 53.050 -0.261 0.000 0.862 102 N CB -0.206 38.094 38.487 -0.311 0.000 0.986 102 N HN 0.168 nan 8.380 nan 0.000 0.429 103 F N 1.099 120.993 119.950 -0.093 0.000 2.186 103 F HA 0.013 4.540 4.527 0.000 0.000 0.299 103 F C 2.109 177.860 175.800 -0.082 0.000 1.090 103 F CA 0.715 58.653 58.000 -0.104 0.000 1.307 103 F CB -0.525 38.384 39.000 -0.152 0.000 1.019 103 F HN -0.010 nan 8.300 nan 0.000 0.489 104 R N 0.348 120.889 120.500 0.069 0.000 2.066 104 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 104 R C 2.231 178.521 176.300 -0.016 0.000 1.131 104 R CA 1.300 57.413 56.100 0.022 0.000 0.955 104 R CB -0.941 29.353 30.300 -0.009 0.000 0.851 104 R HN 0.307 nan 8.270 nan 0.000 0.432 105 L N 0.691 121.862 121.223 -0.085 0.000 2.012 105 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 105 L C 2.511 179.349 176.870 -0.053 0.000 1.073 105 L CA 0.869 55.601 54.840 -0.180 0.000 0.748 105 L CB -0.502 41.319 42.059 -0.397 0.000 0.891 105 L HN 0.159 nan 8.230 nan 0.000 0.431 106 L N 0.277 121.501 121.223 0.001 0.000 2.083 106 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 106 L C 2.347 179.231 176.870 0.023 0.000 1.083 106 L CA 2.059 56.922 54.840 0.040 0.000 0.752 106 L CB -1.067 41.041 42.059 0.081 0.000 0.899 106 L HN 0.147 nan 8.230 nan 0.000 0.433 107 G N -0.764 108.057 108.800 0.035 0.000 2.440 107 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.218 107 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.218 107 G C 1.440 176.371 174.900 0.051 0.000 1.154 107 G CA 0.871 45.993 45.100 0.038 0.000 0.767 107 G HN 0.448 nan 8.290 nan 0.000 0.552 108 N N 0.186 118.921 118.700 0.058 0.000 2.270 108 N HA -0.061 4.679 4.740 -0.000 0.000 0.181 108 N C 2.322 177.877 175.510 0.074 0.000 1.016 108 N CA 0.812 53.910 53.050 0.079 0.000 0.870 108 N CB -0.349 38.188 38.487 0.082 0.000 0.979 108 N HN 0.193 nan 8.380 nan 0.000 0.431 109 V N 1.326 121.285 119.914 0.075 0.000 2.343 109 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 109 V C 2.330 178.421 176.094 -0.005 0.000 1.051 109 V CA 0.974 63.309 62.300 0.060 0.000 1.036 109 V CB -0.531 31.346 31.823 0.089 0.000 0.654 109 V HN 0.209 nan 8.190 nan 0.000 0.451 110 L N 0.145 121.349 121.223 -0.031 0.000 2.042 110 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 110 L C 2.359 179.173 176.870 -0.095 0.000 1.076 110 L CA 1.877 56.662 54.840 -0.092 0.000 0.749 110 L CB -0.600 41.358 42.059 -0.169 0.000 0.893 110 L HN 0.124 nan 8.230 nan 0.000 0.432 111 V N -1.009 118.893 119.914 -0.020 0.000 2.332 111 V HA -0.370 3.750 4.120 -0.000 0.000 0.248 111 V C 2.652 178.665 176.094 -0.136 0.000 1.055 111 V CA 1.944 64.241 62.300 -0.004 0.000 1.038 111 V CB -0.881 31.050 31.823 0.182 0.000 0.651 111 V HN 0.669 nan 8.190 nan 0.000 0.450 112 C N -0.805 118.463 119.300 -0.054 0.000 2.425 112 C HA -0.097 4.363 4.460 -0.000 0.000 0.277 112 C C 2.737 177.670 174.990 -0.095 0.000 1.280 112 C CA 0.804 59.786 59.018 -0.060 0.000 1.744 112 C CB -0.830 26.896 27.740 -0.024 0.000 1.989 112 C HN 0.450 nan 8.230 nan 0.000 0.491 113 V N 0.902 120.756 119.914 -0.101 0.000 2.358 113 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 113 V C 2.335 178.333 176.094 -0.161 0.000 1.047 113 V CA 1.714 63.974 62.300 -0.067 0.000 1.035 113 V CB -0.590 31.165 31.823 -0.113 0.000 0.658 113 V HN 0.551 nan 8.190 nan 0.000 0.452 114 L N 0.125 121.146 121.223 -0.337 0.000 2.046 114 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 114 L C 2.746 179.286 176.870 -0.550 0.000 1.077 114 L CA 1.638 56.209 54.840 -0.450 0.000 0.747 114 L CB -0.830 40.794 42.059 -0.725 0.000 0.896 114 L HN 0.368 nan 8.230 nan 0.000 0.432 115 A N -1.120 121.226 122.820 -0.790 0.000 1.902 115 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 115 A C 2.225 179.815 177.584 0.010 0.000 1.181 115 A CA 1.685 53.509 52.037 -0.354 0.000 0.623 115 A CB -0.970 17.970 19.000 -0.101 0.000 0.818 115 A HN 0.518 nan 8.150 nan 0.000 0.443 116 H N -1.853 117.163 119.070 -0.090 0.000 2.353 116 H HA -0.157 4.399 4.556 -0.000 0.000 0.300 116 H C 2.080 177.381 175.328 -0.045 0.000 1.090 116 H CA 1.646 57.673 56.048 -0.034 0.000 1.327 116 H CB -0.092 29.663 29.762 -0.011 0.000 1.383 116 H HN 0.696 nan 8.280 nan 0.000 0.508 117 H N -1.228 117.687 119.070 -0.260 0.000 2.363 117 H HA -0.097 4.459 4.556 -0.000 0.000 0.301 117 H C 1.583 176.625 175.328 -0.477 0.000 1.074 117 H CA 1.216 56.977 56.048 -0.478 0.000 1.354 117 H CB 0.138 29.522 29.762 -0.630 0.000 1.397 117 H HN 0.343 nan 8.280 nan 0.000 0.516 118 F N 0.108 120.063 119.950 0.008 0.000 2.714 118 F HA 0.152 4.679 4.527 -0.000 0.000 0.294 118 F C 1.904 177.740 175.800 0.060 0.000 1.120 118 F CA 0.600 58.622 58.000 0.036 0.000 1.398 118 F CB 0.099 39.150 39.000 0.085 0.000 1.120 118 F HN 0.247 nan 8.300 nan 0.000 0.589 119 G N 1.746 110.663 108.800 0.194 0.000 2.611 119 G HA2 -0.453 3.507 3.960 -0.000 0.000 0.301 119 G HA3 -0.453 3.507 3.960 -0.000 0.000 0.301 119 G C 1.490 176.513 174.900 0.205 0.000 1.233 119 G CA 0.659 45.853 45.100 0.156 0.000 0.993 119 G HN 0.321 nan 8.290 nan 0.000 0.553 120 K N 1.647 122.136 120.400 0.148 0.000 2.211 120 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 120 K C 2.090 178.777 176.600 0.145 0.000 1.047 120 K CA 2.485 58.850 56.287 0.130 0.000 0.935 120 K CB -0.367 32.185 32.500 0.087 0.000 0.728 120 K HN 0.770 nan 8.250 nan 0.000 0.452 121 E N -0.013 120.297 120.200 0.184 0.000 2.204 121 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 121 E C -0.093 176.608 176.600 0.169 0.000 0.990 121 E CA 0.207 56.706 56.400 0.164 0.000 0.821 121 E CB -0.122 29.703 29.700 0.207 0.000 0.750 121 E HN 0.309 nan 8.360 nan 0.000 0.477 122 F N 2.888 122.886 119.950 0.079 0.000 2.659 122 F HA 0.083 4.610 4.527 -0.000 0.000 0.360 122 F C 0.136 175.967 175.800 0.052 0.000 1.218 122 F CA -0.178 57.849 58.000 0.046 0.000 1.317 122 F CB -0.509 38.545 39.000 0.091 0.000 1.697 122 F HN -0.151 nan 8.300 nan 0.000 0.637 123 T N 1.505 115.994 114.554 -0.108 0.000 2.802 123 T HA 0.167 4.517 4.350 -0.000 0.000 0.305 123 T C -1.534 173.059 174.700 -0.179 0.000 1.053 123 T CA -1.394 60.654 62.100 -0.086 0.000 1.058 123 T CB 1.018 69.852 68.868 -0.056 0.000 0.988 123 T HN 0.152 nan 8.240 nan 0.000 0.539 124 P HA -0.032 nan 4.420 nan 0.000 0.215 124 P C -1.469 175.767 177.300 -0.108 0.000 1.157 124 P CA 1.289 64.340 63.100 -0.083 0.000 0.874 124 P CB -1.199 30.485 31.700 -0.026 0.000 0.790 125 P HA -0.097 nan 4.420 nan 0.000 0.217 125 P C 1.597 178.831 177.300 -0.109 0.000 1.150 125 P CA 1.004 64.058 63.100 -0.077 0.000 0.832 125 P CB -0.410 31.259 31.700 -0.053 0.000 0.787 126 V N -0.092 119.716 119.914 -0.177 0.000 2.358 126 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 126 V C 2.707 178.630 176.094 -0.285 0.000 1.047 126 V CA 1.851 64.032 62.300 -0.198 0.000 1.035 126 V CB -1.215 30.456 31.823 -0.253 0.000 0.658 126 V HN 0.182 nan 8.190 nan 0.000 0.452 127 Q N 0.124 119.560 119.800 -0.607 0.000 2.061 127 Q HA -0.263 4.077 4.340 -0.000 0.000 0.204 127 Q C 2.269 178.243 176.000 -0.044 0.000 0.984 127 Q CA 2.299 57.840 55.803 -0.436 0.000 0.846 127 Q CB -0.322 28.235 28.738 -0.302 0.000 0.902 127 Q HN 0.617 nan 8.270 nan 0.000 0.421 128 A N 0.786 123.573 122.820 -0.056 0.000 1.908 128 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 128 A C 2.295 179.881 177.584 0.003 0.000 1.181 128 A CA 1.924 53.957 52.037 -0.007 0.000 0.627 128 A CB -1.054 17.933 19.000 -0.020 0.000 0.818 128 A HN 0.599 nan 8.150 nan 0.000 0.445 129 A N -1.539 121.269 122.820 -0.020 0.000 1.877 129 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 129 A C 2.098 179.636 177.584 -0.076 0.000 1.186 129 A CA 1.608 53.606 52.037 -0.066 0.000 0.620 129 A CB -0.853 18.082 19.000 -0.108 0.000 0.822 129 A HN 0.585 nan 8.150 nan 0.000 0.443 130 Y N 0.287 120.605 120.300 0.031 0.000 2.274 130 Y HA -0.199 4.351 4.550 -0.000 0.000 0.290 130 Y C 2.836 178.811 175.900 0.126 0.000 1.145 130 Y CA 1.663 59.842 58.100 0.131 0.000 1.203 130 Y CB -0.020 38.610 38.460 0.284 0.000 0.984 130 Y HN 0.340 nan 8.280 nan 0.000 0.533 131 Q N 0.418 120.346 119.800 0.214 0.000 2.119 131 Q HA -0.181 4.159 4.340 -0.000 0.000 0.201 131 Q C 2.010 178.052 176.000 0.070 0.000 0.972 131 Q CA 1.299 57.187 55.803 0.143 0.000 0.847 131 Q CB -0.279 28.523 28.738 0.106 0.000 0.903 131 Q HN 0.514 nan 8.270 nan 0.000 0.433 132 K N 0.112 120.524 120.400 0.021 0.000 2.057 132 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 132 K C 2.240 178.811 176.600 -0.048 0.000 1.049 132 K CA 1.264 57.533 56.287 -0.030 0.000 0.931 132 K CB -0.119 32.346 32.500 -0.059 0.000 0.714 132 K HN -0.015 nan 8.250 nan 0.000 0.440 133 V N 1.466 121.348 119.914 -0.054 0.000 2.255 133 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 133 V C 2.417 178.520 176.094 0.015 0.000 1.051 133 V CA 2.080 64.332 62.300 -0.081 0.000 1.018 133 V CB -0.656 31.075 31.823 -0.153 0.000 0.641 133 V HN 0.266 nan 8.190 nan 0.000 0.445 134 V N -0.836 119.167 119.914 0.149 0.000 2.515 134 V HA -0.071 4.049 4.120 -0.000 0.000 0.250 134 V C 2.447 178.579 176.094 0.063 0.000 1.058 134 V CA 1.746 64.158 62.300 0.187 0.000 1.064 134 V CB -1.266 30.685 31.823 0.214 0.000 0.675 134 V HN 0.384 nan 8.190 nan 0.000 0.461 135 A N 1.484 124.323 122.820 0.032 0.000 1.898 135 A HA 0.077 4.397 4.320 -0.000 0.000 0.216 135 A C 2.396 179.952 177.584 -0.047 0.000 1.181 135 A CA 1.914 53.948 52.037 -0.004 0.000 0.620 135 A CB -1.485 17.511 19.000 -0.007 0.000 0.819 135 A HN 0.688 nan 8.150 nan 0.000 0.442 136 G N -0.627 108.129 108.800 -0.074 0.000 2.418 136 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.217 136 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.217 136 G C 1.498 176.310 174.900 -0.147 0.000 1.158 136 G CA 1.212 46.246 45.100 -0.109 0.000 0.771 136 G HN 0.308 nan 8.290 nan 0.000 0.545 137 V N 1.491 121.289 119.914 -0.193 0.000 2.358 137 V HA -0.109 4.011 4.120 -0.000 0.000 0.246 137 V C 3.316 179.163 176.094 -0.411 0.000 1.047 137 V CA 2.001 64.050 62.300 -0.418 0.000 1.035 137 V CB -0.790 30.783 31.823 -0.417 0.000 0.658 137 V HN 0.466 nan 8.190 nan 0.000 0.452 138 A N 0.201 122.906 122.820 -0.191 0.000 1.902 138 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 138 A C 2.038 179.588 177.584 -0.056 0.000 1.181 138 A CA 2.247 54.231 52.037 -0.089 0.000 0.623 138 A CB -0.835 18.191 19.000 0.043 0.000 0.818 138 A HN 0.694 nan 8.150 nan 0.000 0.443 139 N N -0.027 118.639 118.700 -0.057 0.000 2.142 139 N HA -0.049 4.691 4.740 -0.000 0.000 0.186 139 N C 1.970 177.480 175.510 -0.001 0.000 1.023 139 N CA 0.952 53.994 53.050 -0.013 0.000 0.852 139 N CB -0.234 38.237 38.487 -0.026 0.000 0.998 139 N HN 0.497 nan 8.380 nan 0.000 0.424 140 A N 1.258 124.031 122.820 -0.078 0.000 1.877 140 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 140 A C 2.103 179.684 177.584 -0.005 0.000 1.186 140 A CA 1.045 53.062 52.037 -0.033 0.000 0.620 140 A CB -0.737 18.256 19.000 -0.012 0.000 0.822 140 A HN 0.182 nan 8.150 nan 0.000 0.443 141 L N -0.898 120.181 121.223 -0.240 0.000 2.201 141 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 141 L C 2.815 179.729 176.870 0.072 0.000 1.105 141 L CA 0.839 55.476 54.840 -0.339 0.000 0.775 141 L CB -0.284 41.023 42.059 -1.253 0.000 0.913 141 L HN 0.447 nan 8.230 nan 0.000 0.440 142 A N -1.491 121.407 122.820 0.130 0.000 2.123 142 A HA -0.180 4.140 4.320 -0.000 0.000 0.214 142 A C 1.959 179.714 177.584 0.285 0.000 1.152 142 A CA 0.707 52.826 52.037 0.137 0.000 0.728 142 A CB -0.606 18.408 19.000 0.023 0.000 0.814 142 A HN 0.441 nan 8.150 nan 0.000 0.464 143 H N 0.237 119.411 119.070 0.174 0.000 2.457 143 H HA 0.048 4.604 4.556 -0.000 0.000 0.294 143 H C 1.085 176.528 175.328 0.192 0.000 1.064 143 H CA 1.536 57.671 56.048 0.145 0.000 1.330 143 H CB 0.277 30.092 29.762 0.089 0.000 1.395 143 H HN 0.158 nan 8.280 nan 0.000 0.541 144 K N 0.298 120.850 120.400 0.253 0.000 2.410 144 K HA 0.028 4.348 4.320 -0.000 0.000 0.200 144 K C -0.648 176.089 176.600 0.230 0.000 1.023 144 K CA -0.197 56.185 56.287 0.159 0.000 1.149 144 K CB -0.166 32.416 32.500 0.138 0.000 0.859 144 K HN 0.274 nan 8.250 nan 0.000 0.514 145 Y N 1.856 122.235 120.300 0.132 0.000 2.480 145 Y HA 0.018 4.568 4.550 -0.000 0.000 0.338 145 Y C 1.191 177.187 175.900 0.161 0.000 1.220 145 Y CA 0.324 58.507 58.100 0.138 0.000 1.430 145 Y CB 0.396 38.905 38.460 0.082 0.000 1.311 145 Y HN 0.325 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.132 119.070 0.104 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.083 56.048 0.059 0.000 1.023 146 H CB 0.000 29.771 29.762 0.015 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496