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 3n9g_1_L DATA FIRST_RESID 1 DATA SEQUENCE QSVLTQPSSV SGTPGQRVTI ScSGSSSNIG SNTVNWYQQL PGTAPKLLIY DATA SEQUENCE GNNQRPSGVP DRFSGSKSGT SASLAISGLQ SEDEADYYcA AWDDSLNGPV DATA SEQUENCE FGGGTKLTVL GAAAGQPKAA PSVTLFPPSS EELQANKATL VcLISDFYPG DATA SEQUENCE AVTVAWKADS SPVKAGVETT TPSKQSNNKY AASSYLSLTP EQWKSHRSYS DATA SEQUENCE cQVTHEGSTV EKTVAPTECS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.016 176.000 0.026 0.000 1.003 1 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 1 Q CB 0.000 28.748 28.738 0.016 0.000 1.108 2 S N 0.198 115.923 115.700 0.041 0.000 2.550 2 S HA 0.043 4.517 4.470 0.007 0.000 0.285 2 S C 1.320 175.944 174.600 0.040 0.000 1.326 2 S CA 0.394 58.626 58.200 0.054 0.000 1.037 2 S CB 0.942 64.196 63.200 0.090 0.000 0.838 2 S HN 0.163 nan 8.310 nan 0.000 0.519 3 V N 1.937 121.871 119.914 0.032 0.000 2.453 3 V HA 0.015 4.140 4.120 0.007 0.000 0.247 3 V C 0.929 177.027 176.094 0.008 0.000 1.048 3 V CA 1.266 63.569 62.300 0.005 0.000 1.049 3 V CB -0.873 30.934 31.823 -0.026 0.000 0.672 3 V HN 0.670 nan 8.190 nan 0.000 0.457 4 L N -0.118 121.118 121.223 0.022 0.000 2.322 4 L HA 0.449 4.794 4.340 0.007 0.000 0.279 4 L C -0.106 176.790 176.870 0.042 0.000 1.036 4 L CA -0.119 54.732 54.840 0.018 0.000 0.807 4 L CB 1.486 43.541 42.059 -0.007 0.000 1.226 4 L HN -0.022 nan 8.230 nan 0.000 0.433 5 T N 2.208 116.786 114.554 0.040 0.000 2.758 5 T HA 0.434 4.789 4.350 0.007 0.000 0.285 5 T C -0.377 174.364 174.700 0.068 0.000 0.981 5 T CA -0.576 61.555 62.100 0.052 0.000 0.965 5 T CB 1.232 70.126 68.868 0.043 0.000 0.927 5 T HN 0.495 nan 8.240 nan 0.000 0.448 6 Q N 2.806 122.653 119.800 0.079 0.000 2.387 6 Q HA 0.473 4.818 4.340 0.007 0.000 0.273 6 Q C -2.429 173.617 176.000 0.077 0.000 1.089 6 Q CA -2.443 53.419 55.803 0.099 0.000 0.824 6 Q CB 1.684 30.493 28.738 0.119 0.000 1.367 6 Q HN 0.398 nan 8.270 nan 0.000 0.443 7 P HA -0.062 nan 4.420 nan 0.000 0.268 7 P C 0.272 177.602 177.300 0.051 0.000 1.205 7 P CA 0.181 63.315 63.100 0.056 0.000 0.771 7 P CB 1.021 32.751 31.700 0.051 0.000 0.858 8 S N 1.069 116.794 115.700 0.042 0.000 2.402 8 S HA -0.032 4.442 4.470 0.007 0.000 0.229 8 S C 0.911 175.534 174.600 0.038 0.000 1.021 8 S CA 0.706 58.928 58.200 0.037 0.000 0.974 8 S CB -0.326 62.895 63.200 0.035 0.000 0.800 8 S HN 0.654 nan 8.310 nan 0.000 0.484 9 S N -0.482 115.242 115.700 0.039 0.000 2.546 9 S HA 0.662 5.136 4.470 0.007 0.000 0.272 9 S C -1.368 173.254 174.600 0.036 0.000 1.140 9 S CA -0.638 57.587 58.200 0.042 0.000 0.920 9 S CB 1.872 65.096 63.200 0.040 0.000 1.083 9 S HN 0.217 nan 8.310 nan 0.000 0.476 10 V N 3.546 123.481 119.914 0.036 0.000 2.789 10 V HA 0.853 4.978 4.120 0.007 0.000 0.311 10 V C -0.354 175.754 176.094 0.022 0.000 1.073 10 V CA -0.520 61.791 62.300 0.018 0.000 0.921 10 V CB 2.117 33.936 31.823 -0.006 0.000 1.009 10 V HN 1.085 nan 8.190 nan 0.000 0.426 11 S N 2.227 117.936 115.700 0.015 0.000 2.570 11 S HA 1.002 5.477 4.470 0.007 0.000 0.286 11 S C -0.418 174.187 174.600 0.008 0.000 1.099 11 S CA -0.165 58.048 58.200 0.023 0.000 0.913 11 S CB 2.311 65.533 63.200 0.037 0.000 1.085 11 S HN 1.464 nan 8.310 nan 0.000 0.480 12 G N 0.586 109.393 108.800 0.010 0.000 2.660 12 G HA2 0.657 4.621 3.960 0.007 0.000 0.290 12 G HA3 0.657 4.621 3.960 0.007 0.000 0.290 12 G C -0.686 174.218 174.900 0.007 0.000 1.432 12 G CA -0.264 44.834 45.100 -0.003 0.000 0.807 12 G HN 1.152 nan 8.290 nan 0.000 0.485 13 T N -0.710 113.844 114.554 -0.000 0.000 2.918 13 T HA 0.675 5.029 4.350 0.007 0.000 0.283 13 T C -2.741 171.951 174.700 -0.013 0.000 1.001 13 T CA -1.744 60.358 62.100 0.003 0.000 1.041 13 T CB 1.756 70.626 68.868 0.003 0.000 1.028 13 T HN 0.236 nan 8.240 nan 0.000 0.511 14 P HA 0.267 nan 4.420 nan 0.000 0.262 14 P C 1.162 178.443 177.300 -0.032 0.000 1.182 14 P CA 1.206 64.292 63.100 -0.023 0.000 0.761 14 P CB 0.188 31.874 31.700 -0.023 0.000 0.795 15 G N 1.608 110.381 108.800 -0.044 0.000 2.234 15 G HA2 -0.224 3.740 3.960 0.007 0.000 0.235 15 G HA3 -0.224 3.740 3.960 0.007 0.000 0.235 15 G C 0.261 175.127 174.900 -0.058 0.000 0.997 15 G CA 0.307 45.377 45.100 -0.049 0.000 0.623 15 G HN 0.740 nan 8.290 nan 0.000 0.514 16 Q N 0.266 120.033 119.800 -0.056 0.000 2.316 16 Q HA 0.663 5.008 4.340 0.007 0.000 0.215 16 Q C 0.314 176.263 176.000 -0.085 0.000 1.020 16 Q CA -0.600 55.167 55.803 -0.060 0.000 0.970 16 Q CB 0.867 29.578 28.738 -0.045 0.000 1.187 16 Q HN 0.442 nan 8.270 nan 0.000 0.546 17 R N 0.640 121.089 120.500 -0.085 0.000 2.407 17 R HA 0.503 4.848 4.340 0.007 0.000 0.303 17 R C -1.006 175.233 176.300 -0.102 0.000 0.981 17 R CA -0.528 55.507 56.100 -0.108 0.000 0.905 17 R CB 1.394 31.635 30.300 -0.098 0.000 1.099 17 R HN 0.629 nan 8.270 nan 0.000 0.459 18 V N 0.082 119.917 119.914 -0.131 0.000 3.001 18 V HA 0.760 4.884 4.120 0.007 0.000 0.314 18 V C -0.514 175.490 176.094 -0.150 0.000 1.099 18 V CA -0.688 61.539 62.300 -0.121 0.000 0.989 18 V CB 1.878 33.630 31.823 -0.118 0.000 1.040 18 V HN 0.947 nan 8.190 nan 0.000 0.434 19 T N 0.022 114.502 114.554 -0.125 0.000 2.906 19 T HA 0.818 5.173 4.350 0.007 0.000 0.295 19 T C -0.791 173.839 174.700 -0.117 0.000 1.061 19 T CA -0.613 61.404 62.100 -0.138 0.000 1.000 19 T CB 1.785 70.597 68.868 -0.093 0.000 1.103 19 T HN 0.792 nan 8.240 nan 0.000 0.486 20 I N 2.745 123.230 120.570 -0.141 0.000 2.439 20 I HA 0.367 4.541 4.170 0.007 0.000 0.285 20 I C 0.449 176.620 176.117 0.090 0.000 1.021 20 I CA -0.887 60.387 61.300 -0.044 0.000 1.091 20 I CB 2.161 40.108 38.000 -0.089 0.000 1.242 20 I HN 0.931 nan 8.210 nan 0.000 0.439 21 S N 4.342 120.125 115.700 0.139 0.000 2.632 21 S HA 0.542 5.017 4.470 0.007 0.000 0.271 21 S C -0.430 174.334 174.600 0.273 0.000 1.260 21 S CA -0.613 57.702 58.200 0.191 0.000 1.010 21 S CB 1.943 65.208 63.200 0.109 0.000 0.965 21 S HN 0.758 nan 8.310 nan 0.000 0.534 22 c N 3.150 121.897 118.600 0.244 0.000 2.679 22 c HA 0.697 5.271 4.570 0.007 0.000 0.354 22 c C -0.280 173.862 174.090 0.087 0.000 1.067 22 c CA -0.247 56.172 56.329 0.149 0.000 1.317 22 c CB -0.101 42.453 42.510 0.074 0.000 1.843 22 c HN 1.076 nan 8.230 nan 0.000 0.459 23 S N 4.443 120.179 115.700 0.061 0.000 2.475 23 S HA 0.924 5.399 4.470 0.007 0.000 0.298 23 S C 0.167 174.782 174.600 0.024 0.000 1.119 23 S CA 0.169 58.396 58.200 0.045 0.000 1.085 23 S CB 1.787 65.014 63.200 0.044 0.000 1.028 23 S HN 1.348 nan 8.310 nan 0.000 0.489 24 G N 1.345 110.156 108.800 0.018 0.000 3.247 24 G HA2 0.787 4.752 3.960 0.007 0.000 0.199 24 G HA3 0.787 4.752 3.960 0.007 0.000 0.199 24 G C -0.530 174.375 174.900 0.009 0.000 1.172 24 G CA -0.211 44.892 45.100 0.006 0.000 0.844 24 G HN 1.434 nan 8.290 nan 0.000 0.619 25 S N -2.028 113.675 115.700 0.004 0.000 2.732 25 S HA 0.515 4.989 4.470 0.007 0.000 0.293 25 S C 1.287 175.893 174.600 0.011 0.000 1.159 25 S CA 0.736 58.940 58.200 0.007 0.000 0.847 25 S CB 1.225 64.426 63.200 0.002 0.000 1.169 25 S HN 1.352 nan 8.310 nan 0.000 0.501 26 S N 0.722 116.430 115.700 0.013 0.000 2.442 26 S HA -0.104 4.370 4.470 0.007 0.000 0.236 26 S C 1.780 176.393 174.600 0.021 0.000 1.007 26 S CA 1.254 59.465 58.200 0.017 0.000 0.965 26 S CB -1.063 62.147 63.200 0.016 0.000 0.773 26 S HN 1.180 nan 8.310 nan 0.000 0.504 27 S N 2.250 117.959 115.700 0.015 0.000 2.496 27 S HA 0.018 4.493 4.470 0.007 0.000 0.224 27 S C 1.202 175.816 174.600 0.024 0.000 0.996 27 S CA 0.479 58.691 58.200 0.019 0.000 0.927 27 S CB -0.505 62.697 63.200 0.004 0.000 0.774 27 S HN 0.829 nan 8.310 nan 0.000 0.524 28 N N 1.752 120.459 118.700 0.011 0.000 2.683 28 N HA 0.322 5.067 4.740 0.007 0.000 0.220 28 N C 1.417 176.942 175.510 0.026 0.000 1.163 28 N CA 0.013 53.070 53.050 0.011 0.000 1.149 28 N CB -0.731 37.736 38.487 -0.033 0.000 1.495 28 N HN 0.174 nan 8.380 nan 0.000 0.550 29 I N 0.850 121.426 120.570 0.010 0.000 2.264 29 I HA -0.145 4.030 4.170 0.007 0.000 0.248 29 I C 2.325 178.460 176.117 0.029 0.000 1.111 29 I CA 1.652 62.962 61.300 0.017 0.000 1.382 29 I CB -0.880 37.127 38.000 0.011 0.000 1.060 29 I HN 0.539 nan 8.210 nan 0.000 0.418 30 G N -0.195 108.621 108.800 0.027 0.000 2.432 30 G HA2 -0.194 3.771 3.960 0.007 0.000 0.219 30 G HA3 -0.194 3.771 3.960 0.007 0.000 0.219 30 G C 1.713 176.632 174.900 0.032 0.000 1.135 30 G CA 1.100 46.217 45.100 0.028 0.000 0.767 30 G HN 0.404 nan 8.290 nan 0.000 0.550 31 S N -0.454 115.269 115.700 0.039 0.000 2.514 31 S HA 0.171 4.646 4.470 0.007 0.000 0.223 31 S C 0.566 175.196 174.600 0.050 0.000 1.046 31 S CA -0.324 57.902 58.200 0.044 0.000 0.914 31 S CB 0.298 63.530 63.200 0.054 0.000 0.807 31 S HN 0.473 nan 8.310 nan 0.000 0.497 32 N N 0.873 119.610 118.700 0.061 0.000 2.312 32 N HA 0.415 5.159 4.740 0.007 0.000 0.296 32 N C -0.778 174.767 175.510 0.058 0.000 1.193 32 N CA -0.600 52.492 53.050 0.071 0.000 0.773 32 N CB 1.485 40.050 38.487 0.131 0.000 1.435 32 N HN 0.070 nan 8.380 nan 0.000 0.484 33 T N -1.601 112.987 114.554 0.057 0.000 2.898 33 T HA 0.332 4.687 4.350 0.007 0.000 0.301 33 T C 0.096 174.824 174.700 0.047 0.000 1.049 33 T CA -0.597 61.536 62.100 0.054 0.000 1.095 33 T CB 0.573 69.478 68.868 0.062 0.000 0.976 33 T HN 0.074 nan 8.240 nan 0.000 0.539 34 V N 2.823 122.761 119.914 0.040 0.000 2.472 34 V HA 0.412 4.536 4.120 0.007 0.000 0.290 34 V C 0.064 176.152 176.094 -0.009 0.000 1.037 34 V CA -0.952 61.334 62.300 -0.022 0.000 0.908 34 V CB 1.232 33.032 31.823 -0.039 0.000 0.985 34 V HN 0.982 nan 8.190 nan 0.000 0.454 35 N N 2.529 121.168 118.700 -0.100 0.000 2.404 35 N HA 0.666 5.411 4.740 0.007 0.000 0.297 35 N C -1.603 173.755 175.510 -0.254 0.000 1.163 35 N CA -0.637 52.363 53.050 -0.083 0.000 0.864 35 N CB 1.787 40.222 38.487 -0.087 0.000 1.247 35 N HN 0.567 nan 8.380 nan 0.000 0.510 36 W N 0.760 121.981 121.300 -0.131 0.000 2.819 36 W HA 0.461 5.128 4.660 0.012 0.000 0.337 36 W C -1.150 175.237 176.519 -0.220 0.000 1.077 36 W CA -0.475 56.860 57.345 -0.016 0.000 1.226 36 W CB 0.890 30.396 29.460 0.077 0.000 1.419 36 W HN 0.373 nan 8.180 nan 0.000 0.502 37 Y N 1.228 121.805 120.300 0.462 0.000 2.429 37 Y HA 0.404 4.960 4.550 0.010 0.000 0.342 37 Y C 0.021 176.072 175.900 0.251 0.000 1.004 37 Y CA -1.263 57.024 58.100 0.312 0.000 1.075 37 Y CB 2.091 40.716 38.460 0.276 0.000 1.214 37 Y HN 0.292 nan 8.280 nan 0.000 0.455 38 Q N 2.882 122.800 119.800 0.197 0.000 2.316 38 Q HA 0.346 4.691 4.340 0.007 0.000 0.264 38 Q C -1.443 174.509 176.000 -0.080 0.000 0.987 38 Q CA -0.859 54.848 55.803 -0.160 0.000 0.852 38 Q CB 1.667 30.269 28.738 -0.226 0.000 1.287 38 Q HN 0.799 nan 8.270 nan 0.000 0.448 39 Q N 5.360 125.072 119.800 -0.147 0.000 2.464 39 Q HA 0.349 4.693 4.340 0.007 0.000 0.256 39 Q C -1.191 174.760 176.000 -0.082 0.000 1.020 39 Q CA -0.405 55.375 55.803 -0.038 0.000 0.716 39 Q CB 0.890 29.676 28.738 0.080 0.000 1.230 39 Q HN 0.717 nan 8.270 nan 0.000 0.494 40 L N 4.273 125.456 121.223 -0.066 0.000 2.467 40 L HA 0.298 4.643 4.340 0.007 0.000 0.270 40 L C -1.949 174.910 176.870 -0.020 0.000 1.205 40 L CA -1.889 52.926 54.840 -0.042 0.000 0.828 40 L CB -0.049 41.996 42.059 -0.023 0.000 1.101 40 L HN 0.479 nan 8.230 nan 0.000 0.479 41 P HA 0.024 nan 4.420 nan 0.000 0.264 41 P C 0.661 177.959 177.300 -0.004 0.000 1.193 41 P CA 0.729 63.828 63.100 -0.002 0.000 0.763 41 P CB 0.653 32.353 31.700 0.001 0.000 0.810 42 G N 1.607 110.405 108.800 -0.003 0.000 2.148 42 G HA2 -0.207 3.758 3.960 0.007 0.000 0.254 42 G HA3 -0.207 3.758 3.960 0.007 0.000 0.254 42 G C 0.288 175.181 174.900 -0.011 0.000 0.981 42 G CA 0.497 45.593 45.100 -0.006 0.000 0.670 42 G HN 0.845 nan 8.290 nan 0.000 0.528 43 T N -2.702 111.845 114.554 -0.013 0.000 2.926 43 T HA 0.882 5.236 4.350 0.007 0.000 0.289 43 T C 0.347 175.034 174.700 -0.022 0.000 1.054 43 T CA 0.373 62.464 62.100 -0.015 0.000 1.015 43 T CB 2.076 70.937 68.868 -0.012 0.000 1.167 43 T HN 1.727 nan 8.240 nan 0.000 0.526 44 A N 1.660 124.466 122.820 -0.024 0.000 2.386 44 A HA 0.652 4.977 4.320 0.007 0.000 0.248 44 A C -2.348 175.224 177.584 -0.020 0.000 1.082 44 A CA -1.393 50.623 52.037 -0.035 0.000 0.789 44 A CB -1.002 17.979 19.000 -0.031 0.000 1.025 44 A HN 0.738 nan 8.150 nan 0.000 0.490 45 P HA 0.210 nan 4.420 nan 0.000 0.267 45 P C -0.768 176.593 177.300 0.101 0.000 1.200 45 P CA 0.155 63.271 63.100 0.028 0.000 0.772 45 P CB 0.387 32.043 31.700 -0.073 0.000 0.855 46 K N 1.820 122.318 120.400 0.163 0.000 2.318 46 K HA 0.570 4.895 4.320 0.007 0.000 0.249 46 K C -0.994 175.757 176.600 0.251 0.000 0.942 46 K CA -1.242 55.147 56.287 0.169 0.000 0.808 46 K CB 1.147 33.687 32.500 0.067 0.000 1.189 46 K HN 0.131 nan 8.250 nan 0.000 0.428 47 L N 3.423 124.767 121.223 0.200 0.000 2.462 47 L HA 0.091 4.435 4.340 0.007 0.000 0.272 47 L C 0.194 177.060 176.870 -0.006 0.000 1.166 47 L CA 0.045 54.889 54.840 0.006 0.000 0.880 47 L CB 0.724 42.794 42.059 0.019 0.000 1.142 47 L HN 0.951 nan 8.230 nan 0.000 0.473 48 L N 5.757 126.957 121.223 -0.038 0.000 2.445 48 L HA 0.455 4.800 4.340 0.007 0.000 0.207 48 L C -0.120 176.760 176.870 0.017 0.000 1.053 48 L CA 0.652 55.472 54.840 -0.032 0.000 0.841 48 L CB 0.407 42.461 42.059 -0.009 0.000 1.074 48 L HN 0.462 nan 8.230 nan 0.000 0.479 49 I N -0.176 120.447 120.570 0.088 0.000 2.722 49 I HA 0.291 4.466 4.170 0.007 0.000 0.295 49 I C -1.267 174.939 176.117 0.148 0.000 1.161 49 I CA -0.624 60.740 61.300 0.106 0.000 1.032 49 I CB 1.741 39.859 38.000 0.197 0.000 1.244 49 I HN 0.114 nan 8.210 nan 0.000 0.421 50 Y N 0.940 121.263 120.300 0.039 0.000 2.576 50 Y HA 0.752 5.306 4.550 0.007 0.000 0.346 50 Y C 0.673 176.600 175.900 0.044 0.000 1.018 50 Y CA -1.313 56.798 58.100 0.019 0.000 1.050 50 Y CB 1.489 39.944 38.460 -0.008 0.000 1.280 50 Y HN 0.808 nan 8.280 nan 0.000 0.474 51 G N 2.758 111.648 108.800 0.151 0.000 2.338 51 G HA2 -0.368 3.597 3.960 0.007 0.000 0.296 51 G HA3 -0.368 3.597 3.960 0.007 0.000 0.296 51 G C 0.143 175.043 174.900 0.000 0.000 1.040 51 G CA 0.979 46.121 45.100 0.070 0.000 1.004 51 G HN 1.303 nan 8.290 nan 0.000 0.509 52 N N -1.725 117.008 118.700 0.055 0.000 1.771 52 N HA -0.314 4.430 4.740 0.007 0.000 0.215 52 N C 1.122 176.674 175.510 0.071 0.000 0.901 52 N CA 2.212 55.315 53.050 0.088 0.000 4.070 52 N CB -1.141 37.380 38.487 0.057 0.000 0.698 52 N HN 1.021 nan 8.380 nan 0.000 0.274 53 N N -0.871 117.808 118.700 -0.035 0.000 2.193 53 N HA 0.066 4.811 4.740 0.007 0.000 0.236 53 N C -1.219 174.195 175.510 -0.159 0.000 1.347 53 N CA -0.345 52.667 53.050 -0.064 0.000 0.812 53 N CB 0.545 39.010 38.487 -0.037 0.000 1.297 53 N HN 0.068 nan 8.380 nan 0.000 0.499 54 Q N 1.527 121.119 119.800 -0.346 0.000 2.241 54 Q HA 0.354 4.699 4.340 0.007 0.000 0.254 54 Q C -0.523 175.188 176.000 -0.481 0.000 0.917 54 Q CA -0.047 55.415 55.803 -0.567 0.000 0.919 54 Q CB 2.123 30.131 28.738 -1.217 0.000 1.237 54 Q HN 0.257 nan 8.270 nan 0.000 0.434 55 R N 2.450 122.828 120.500 -0.204 0.000 2.294 55 R HA 0.445 4.789 4.340 0.007 0.000 0.319 55 R C -2.163 174.217 176.300 0.133 0.000 0.984 55 R CA -1.710 54.378 56.100 -0.020 0.000 0.861 55 R CB 0.744 31.054 30.300 0.016 0.000 1.104 55 R HN 0.351 nan 8.270 nan 0.000 0.451 56 P HA -0.005 nan 4.420 nan 0.000 0.269 56 P C -0.579 176.786 177.300 0.109 0.000 1.217 56 P CA -0.053 63.172 63.100 0.208 0.000 0.783 56 P CB 0.577 32.362 31.700 0.141 0.000 0.898 57 S N 0.876 116.627 115.700 0.085 0.000 2.546 57 S HA 0.318 4.793 4.470 0.007 0.000 0.290 57 S C 1.498 176.125 174.600 0.045 0.000 1.290 57 S CA 1.121 59.355 58.200 0.058 0.000 1.069 57 S CB -0.492 62.735 63.200 0.045 0.000 0.846 57 S HN 0.909 nan 8.310 nan 0.000 0.495 58 G N 1.825 110.650 108.800 0.043 0.000 2.254 58 G HA2 -0.237 3.727 3.960 0.007 0.000 0.225 58 G HA3 -0.237 3.727 3.960 0.007 0.000 0.225 58 G C 0.062 174.987 174.900 0.041 0.000 1.003 58 G CA -0.163 44.960 45.100 0.038 0.000 0.622 58 G HN 0.737 nan 8.290 nan 0.000 0.507 59 V N 3.752 123.689 119.914 0.038 0.000 2.455 59 V HA 0.447 4.571 4.120 0.007 0.000 0.273 59 V C -1.315 174.846 176.094 0.112 0.000 1.045 59 V CA -1.099 61.221 62.300 0.033 0.000 0.976 59 V CB 1.158 32.966 31.823 -0.024 0.000 0.993 59 V HN 0.219 nan 8.190 nan 0.000 0.475 60 P HA 0.131 nan 4.420 nan 0.000 0.272 60 P C 0.515 177.930 177.300 0.193 0.000 1.230 60 P CA -0.292 62.923 63.100 0.192 0.000 0.788 60 P CB 0.684 32.514 31.700 0.218 0.000 0.949 61 D N 1.077 121.530 120.400 0.089 0.000 2.310 61 D HA -0.132 4.512 4.640 0.007 0.000 0.212 61 D C 1.573 177.876 176.300 0.004 0.000 0.965 61 D CA 0.791 54.818 54.000 0.046 0.000 0.879 61 D CB 0.038 40.846 40.800 0.014 0.000 0.921 61 D HN 0.360 nan 8.370 nan 0.000 0.510 62 R N -0.801 119.672 120.500 -0.046 0.000 2.280 62 R HA -0.020 4.325 4.340 0.007 0.000 0.207 62 R C 0.111 176.213 176.300 -0.329 0.000 1.043 62 R CA 0.178 56.162 56.100 -0.194 0.000 1.006 62 R CB -0.585 29.558 30.300 -0.262 0.000 0.885 62 R HN 0.053 nan 8.270 nan 0.000 0.467 63 F N 2.372 122.282 119.950 -0.068 0.000 2.424 63 F HA 0.247 4.772 4.527 -0.003 0.000 0.356 63 F C 0.430 176.160 175.800 -0.116 0.000 1.110 63 F CA -0.349 57.589 58.000 -0.103 0.000 1.161 63 F CB 1.503 40.464 39.000 -0.066 0.000 1.115 63 F HN 0.046 nan 8.300 nan 0.000 0.507 64 S N 1.722 117.410 115.700 -0.019 0.000 2.540 64 S HA 0.900 5.374 4.470 0.007 0.000 0.275 64 S C -0.581 173.945 174.600 -0.124 0.000 1.123 64 S CA -0.831 57.335 58.200 -0.056 0.000 0.907 64 S CB 1.700 64.861 63.200 -0.064 0.000 1.081 64 S HN 0.857 nan 8.310 nan 0.000 0.476 65 G N 0.665 109.411 108.800 -0.090 0.000 2.473 65 G HA2 0.759 4.723 3.960 0.007 0.000 0.321 65 G HA3 0.759 4.723 3.960 0.007 0.000 0.321 65 G C -0.645 174.258 174.900 0.004 0.000 1.200 65 G CA -0.596 44.459 45.100 -0.075 0.000 0.963 65 G HN 1.596 nan 8.290 nan 0.000 0.483 66 S N -0.484 115.253 115.700 0.062 0.000 2.607 66 S HA 0.780 5.255 4.470 0.007 0.000 0.273 66 S C -1.111 173.561 174.600 0.120 0.000 1.148 66 S CA -0.968 57.272 58.200 0.066 0.000 0.833 66 S CB 2.502 65.719 63.200 0.028 0.000 1.130 66 S HN 0.813 nan 8.310 nan 0.000 0.470 67 K N 0.103 120.555 120.400 0.087 0.000 2.464 67 K HA 0.674 4.999 4.320 0.007 0.000 0.253 67 K C -1.761 174.874 176.600 0.059 0.000 0.933 67 K CA -0.400 55.941 56.287 0.089 0.000 0.801 67 K CB 2.128 34.677 32.500 0.082 0.000 1.271 67 K HN 0.737 nan 8.250 nan 0.000 0.430 68 S N 2.594 118.328 115.700 0.056 0.000 2.737 68 S HA 0.542 5.017 4.470 0.007 0.000 0.269 68 S C 0.144 174.767 174.600 0.038 0.000 1.150 68 S CA 0.464 58.688 58.200 0.041 0.000 1.077 68 S CB 0.604 63.826 63.200 0.037 0.000 1.075 68 S HN 1.123 nan 8.310 nan 0.000 0.476 69 G N 4.010 112.829 108.800 0.032 0.000 2.596 69 G HA2 -0.361 3.603 3.960 0.007 0.000 0.304 69 G HA3 -0.361 3.603 3.960 0.007 0.000 0.304 69 G C 0.892 175.811 174.900 0.032 0.000 1.189 69 G CA 1.229 46.346 45.100 0.029 0.000 0.986 69 G HN 1.786 nan 8.290 nan 0.000 0.548 70 T N -1.870 112.702 114.554 0.030 0.000 3.163 70 T HA 0.619 4.973 4.350 0.007 0.000 0.252 70 T C 0.673 175.394 174.700 0.035 0.000 1.056 70 T CA 1.121 63.239 62.100 0.029 0.000 0.947 70 T CB 0.191 69.072 68.868 0.023 0.000 1.016 70 T HN 0.829 nan 8.240 nan 0.000 0.554 71 S N 0.561 116.289 115.700 0.046 0.000 2.600 71 S HA 0.879 5.353 4.470 0.007 0.000 0.300 71 S C -0.486 174.169 174.600 0.092 0.000 1.087 71 S CA -0.764 57.475 58.200 0.064 0.000 0.965 71 S CB 1.846 65.085 63.200 0.064 0.000 1.089 71 S HN 0.708 nan 8.310 nan 0.000 0.496 72 A N 0.978 123.883 122.820 0.141 0.000 2.485 72 A HA 0.937 5.261 4.320 0.007 0.000 0.292 72 A C -0.754 177.032 177.584 0.336 0.000 1.147 72 A CA -0.757 51.418 52.037 0.231 0.000 0.750 72 A CB 1.862 21.016 19.000 0.258 0.000 1.331 72 A HN 0.668 nan 8.150 nan 0.000 0.419 73 S N -0.691 115.221 115.700 0.353 0.000 2.533 73 S HA 0.583 5.057 4.470 0.007 0.000 0.271 73 S C -2.004 172.528 174.600 -0.113 0.000 1.143 73 S CA -0.403 57.910 58.200 0.187 0.000 0.891 73 S CB 1.197 64.433 63.200 0.059 0.000 1.105 73 S HN 1.397 nan 8.310 nan 0.000 0.468 74 L N 4.433 125.314 121.223 -0.569 0.000 2.296 74 L HA 0.902 5.247 4.340 0.007 0.000 0.286 74 L C -0.229 176.370 176.870 -0.451 0.000 1.023 74 L CA -0.058 54.271 54.840 -0.851 0.000 0.812 74 L CB 1.056 42.154 42.059 -1.602 0.000 1.223 74 L HN 0.780 nan 8.230 nan 0.000 0.421 75 A N 6.426 129.055 122.820 -0.318 0.000 2.330 75 A HA 0.797 5.121 4.320 0.007 0.000 0.327 75 A C -0.779 176.646 177.584 -0.266 0.000 1.155 75 A CA -0.474 51.417 52.037 -0.243 0.000 0.803 75 A CB 0.573 19.472 19.000 -0.169 0.000 1.208 75 A HN 0.682 nan 8.150 nan 0.000 0.477 76 I N 2.836 123.228 120.570 -0.297 0.000 2.411 76 I HA 0.273 4.448 4.170 0.007 0.000 0.284 76 I C 0.522 176.445 176.117 -0.324 0.000 1.012 76 I CA -0.306 60.746 61.300 -0.414 0.000 1.119 76 I CB 1.852 39.578 38.000 -0.456 0.000 1.261 76 I HN 0.713 nan 8.210 nan 0.000 0.448 77 S N 3.691 119.204 115.700 -0.313 0.000 2.672 77 S HA 0.664 5.139 4.470 0.007 0.000 0.276 77 S C 0.954 175.420 174.600 -0.223 0.000 1.207 77 S CA 0.077 58.146 58.200 -0.217 0.000 1.002 77 S CB 1.615 64.717 63.200 -0.163 0.000 0.998 77 S HN 1.142 nan 8.310 nan 0.000 0.542 78 G N 0.226 108.935 108.800 -0.152 0.000 2.323 78 G HA2 -0.219 3.745 3.960 0.007 0.000 0.292 78 G HA3 -0.219 3.745 3.960 0.007 0.000 0.292 78 G C -0.166 174.654 174.900 -0.134 0.000 1.040 78 G CA 0.172 45.197 45.100 -0.125 0.000 0.942 78 G HN 1.186 nan 8.290 nan 0.000 0.506 79 L N -0.096 121.047 121.223 -0.132 0.000 2.615 79 L HA 0.264 4.608 4.340 0.007 0.000 0.284 79 L C 0.644 177.475 176.870 -0.065 0.000 1.237 79 L CA 0.950 55.721 54.840 -0.114 0.000 0.905 79 L CB 0.372 42.378 42.059 -0.088 0.000 1.149 79 L HN 0.532 nan 8.230 nan 0.000 0.499 80 Q N 3.017 122.794 119.800 -0.039 0.000 2.387 80 Q HA 0.327 4.671 4.340 0.007 0.000 0.273 80 Q C 0.948 176.961 176.000 0.021 0.000 1.089 80 Q CA -0.605 55.194 55.803 -0.006 0.000 0.824 80 Q CB 1.792 30.534 28.738 0.007 0.000 1.367 80 Q HN 0.744 nan 8.270 nan 0.000 0.443 81 S N 1.362 117.071 115.700 0.015 0.000 2.387 81 S HA -0.191 4.283 4.470 0.007 0.000 0.230 81 S C 1.395 176.019 174.600 0.039 0.000 1.035 81 S CA 1.787 59.999 58.200 0.020 0.000 1.014 81 S CB -0.076 63.122 63.200 -0.003 0.000 0.836 81 S HN 0.691 nan 8.310 nan 0.000 0.466 82 E N 1.185 121.413 120.200 0.047 0.000 2.478 82 E HA -0.130 4.225 4.350 0.007 0.000 0.198 82 E C 0.222 176.891 176.600 0.115 0.000 1.046 82 E CA 0.755 57.193 56.400 0.063 0.000 0.870 82 E CB -0.327 29.407 29.700 0.058 0.000 0.818 82 E HN 0.418 nan 8.360 nan 0.000 0.527 83 D N 1.605 122.096 120.400 0.152 0.000 2.363 83 D HA -0.061 4.584 4.640 0.007 0.000 0.220 83 D C 0.333 176.798 176.300 0.274 0.000 0.994 83 D CA 0.323 54.483 54.000 0.266 0.000 0.890 83 D CB -0.139 40.807 40.800 0.243 0.000 0.906 83 D HN 0.420 nan 8.370 nan 0.000 0.530 84 E N 0.714 121.012 120.200 0.164 0.000 2.415 84 E HA 0.273 4.628 4.350 0.007 0.000 0.260 84 E C -0.619 176.053 176.600 0.120 0.000 1.016 84 E CA -0.210 56.278 56.400 0.147 0.000 0.924 84 E CB 0.294 30.046 29.700 0.086 0.000 0.961 84 E HN 0.112 nan 8.360 nan 0.000 0.459 85 A N 4.611 127.514 122.820 0.139 0.000 2.490 85 A HA 0.263 4.587 4.320 0.007 0.000 0.292 85 A C -1.661 175.904 177.584 -0.032 0.000 1.047 85 A CA -0.928 51.095 52.037 -0.023 0.000 0.632 85 A CB 1.064 19.927 19.000 -0.227 0.000 1.323 85 A HN 0.632 nan 8.150 nan 0.000 0.448 86 D N 0.437 120.755 120.400 -0.137 0.000 2.198 86 D HA 0.550 5.194 4.640 0.007 0.000 0.245 86 D C -1.414 174.699 176.300 -0.312 0.000 1.079 86 D CA 0.738 54.659 54.000 -0.132 0.000 0.854 86 D CB 1.020 41.779 40.800 -0.068 0.000 1.148 86 D HN 0.366 nan 8.370 nan 0.000 0.456 87 Y N 1.190 121.413 120.300 -0.129 0.000 2.393 87 Y HA 0.334 4.887 4.550 0.005 0.000 0.341 87 Y C -0.497 175.345 175.900 -0.097 0.000 0.988 87 Y CA -0.796 57.338 58.100 0.058 0.000 1.078 87 Y CB 1.309 39.874 38.460 0.175 0.000 1.203 87 Y HN 0.247 nan 8.280 nan 0.000 0.453 88 Y N 1.885 122.474 120.300 0.481 0.000 2.350 88 Y HA 0.488 5.042 4.550 0.007 0.000 0.338 88 Y C 0.143 176.207 175.900 0.275 0.000 0.961 88 Y CA -1.402 56.912 58.100 0.356 0.000 1.100 88 Y CB 1.227 39.854 38.460 0.277 0.000 1.179 88 Y HN 0.766 nan 8.280 nan 0.000 0.454 89 c N 0.983 119.564 118.600 -0.032 0.000 2.422 89 c HA 1.002 5.577 4.570 0.007 0.000 0.364 89 c C 0.192 174.211 174.090 -0.118 0.000 1.251 89 c CA -0.562 55.384 56.329 -0.638 0.000 2.441 89 c CB 0.309 42.018 42.510 -1.334 0.000 2.393 89 c HN 1.042 nan 8.230 nan 0.000 0.606 90 A N 0.825 123.507 122.820 -0.230 0.000 2.604 90 A HA 0.992 5.316 4.320 0.007 0.000 0.295 90 A C -0.678 176.803 177.584 -0.171 0.000 1.067 90 A CA 0.150 52.081 52.037 -0.176 0.000 0.683 90 A CB 0.981 19.921 19.000 -0.101 0.000 1.281 90 A HN 2.714 nan 8.150 nan 0.000 0.407 91 A N 0.687 123.408 122.820 -0.165 0.000 2.601 91 A HA 0.666 4.990 4.320 0.007 0.000 0.291 91 A C -1.303 176.269 177.584 -0.019 0.000 1.075 91 A CA -0.392 51.614 52.037 -0.052 0.000 0.671 91 A CB 0.594 19.570 19.000 -0.038 0.000 1.277 91 A HN 1.673 nan 8.150 nan 0.000 0.417 92 W N 1.953 123.197 121.300 -0.093 0.000 2.190 92 W HA 0.363 5.027 4.660 0.006 0.000 0.330 92 W C -1.183 175.298 176.519 -0.064 0.000 1.299 92 W CA 0.769 58.067 57.345 -0.078 0.000 1.215 92 W CB 0.995 30.424 29.460 -0.051 0.000 1.147 92 W HN 0.728 nan 8.180 nan 0.000 0.563 93 D N 4.150 124.239 120.400 -0.517 0.000 2.381 93 D HA 0.043 4.688 4.640 0.007 0.000 0.235 93 D C 0.513 176.674 176.300 -0.231 0.000 1.068 93 D CA -0.229 53.604 54.000 -0.279 0.000 0.832 93 D CB 1.155 41.786 40.800 -0.281 0.000 1.101 93 D HN 0.319 nan 8.370 nan 0.000 0.515 94 D N 1.518 121.949 120.400 0.051 0.000 2.178 94 D HA -0.149 4.495 4.640 0.007 0.000 0.202 94 D C 1.671 178.000 176.300 0.047 0.000 0.974 94 D CA 0.772 54.859 54.000 0.144 0.000 0.841 94 D CB 0.216 41.101 40.800 0.142 0.000 0.953 94 D HN 0.331 nan 8.370 nan 0.000 0.478 95 S N -0.364 115.330 115.700 -0.010 0.000 2.387 95 S HA 0.005 4.479 4.470 0.007 0.000 0.226 95 S C 1.878 176.448 174.600 -0.050 0.000 1.026 95 S CA 0.429 58.617 58.200 -0.020 0.000 0.972 95 S CB -0.024 63.162 63.200 -0.023 0.000 0.814 95 S HN 0.159 nan 8.310 nan 0.000 0.477 96 L N 1.085 122.242 121.223 -0.110 0.000 2.509 96 L HA 0.236 4.581 4.340 0.007 0.000 0.222 96 L C 0.127 176.890 176.870 -0.179 0.000 1.123 96 L CA -0.008 54.747 54.840 -0.141 0.000 0.856 96 L CB -0.430 41.522 42.059 -0.180 0.000 0.985 96 L HN 0.252 nan 8.230 nan 0.000 0.456 97 N N 1.296 119.880 118.700 -0.194 0.000 2.738 97 N HA -0.133 4.612 4.740 0.007 0.000 0.249 97 N C -0.015 175.228 175.510 -0.444 0.000 1.047 97 N CA 1.034 54.009 53.050 -0.124 0.000 0.707 97 N CB -1.253 37.264 38.487 0.050 0.000 0.937 97 N HN 0.571 nan 8.380 nan 0.000 0.545 98 G N -1.270 106.848 108.800 -1.137 0.000 2.523 98 G HA2 0.532 4.496 3.960 0.007 0.000 0.291 98 G HA3 0.532 4.496 3.960 0.007 0.000 0.291 98 G C -3.378 170.702 174.900 -1.365 0.000 1.450 98 G CA -0.796 43.492 45.100 -1.355 0.000 0.790 98 G HN -0.070 nan 8.290 nan 0.000 0.496 99 P HA 0.417 nan 4.420 nan 0.000 0.271 99 P C 0.035 177.055 177.300 -0.468 0.000 1.216 99 P CA -0.278 62.523 63.100 -0.499 0.000 0.776 99 P CB 1.374 32.897 31.700 -0.296 0.000 0.881 100 V N 0.172 119.822 119.914 -0.440 0.000 3.001 100 V HA 0.684 4.808 4.120 0.007 0.000 0.314 100 V C -0.901 174.946 176.094 -0.411 0.000 1.099 100 V CA -0.938 61.167 62.300 -0.325 0.000 0.989 100 V CB 1.754 33.459 31.823 -0.197 0.000 1.040 100 V HN 0.239 nan 8.190 nan 0.000 0.434 101 F N 0.514 120.430 119.950 -0.056 0.000 2.579 101 F HA 0.846 5.376 4.527 0.006 0.000 0.324 101 F C 1.114 176.922 175.800 0.014 0.000 1.058 101 F CA -0.124 57.867 58.000 -0.016 0.000 0.944 101 F CB 2.232 41.210 39.000 -0.037 0.000 1.245 101 F HN 0.929 nan 8.300 nan 0.000 0.477 102 G N -0.040 108.925 108.800 0.275 0.000 2.599 102 G HA2 0.381 4.345 3.960 0.007 0.000 0.264 102 G HA3 0.381 4.345 3.960 0.007 0.000 0.264 102 G C 0.903 175.973 174.900 0.283 0.000 1.200 102 G CA -0.230 44.989 45.100 0.199 0.000 0.896 102 G HN 0.927 nan 8.290 nan 0.000 0.536 103 G N -1.359 107.552 108.800 0.186 0.000 2.650 103 G HA2 0.467 4.431 3.960 0.007 0.000 0.214 103 G HA3 0.467 4.431 3.960 0.007 0.000 0.214 103 G C 0.968 175.980 174.900 0.186 0.000 1.136 103 G CA 0.941 46.149 45.100 0.181 0.000 0.789 103 G HN 1.970 nan 8.290 nan 0.000 0.536 104 G N -1.721 107.106 108.800 0.046 0.000 2.788 104 G HA2 0.149 4.114 3.960 0.007 0.000 0.686 104 G HA3 0.149 4.114 3.960 0.007 0.000 0.686 104 G C -0.587 174.213 174.900 -0.166 0.000 1.147 104 G CA -0.389 44.452 45.100 -0.431 0.000 0.755 104 G HN 0.575 nan 8.290 nan 0.000 0.634 105 T N 1.846 116.314 114.554 -0.144 0.000 2.812 105 T HA 0.546 4.900 4.350 0.007 0.000 0.282 105 T C 0.119 174.846 174.700 0.045 0.000 0.990 105 T CA -0.588 61.520 62.100 0.013 0.000 0.960 105 T CB 1.680 70.608 68.868 0.100 0.000 0.948 105 T HN 0.721 nan 8.240 nan 0.000 0.438 106 K N 3.348 123.778 120.400 0.049 0.000 2.284 106 K HA 0.417 4.741 4.320 0.007 0.000 0.287 106 K C -0.850 175.819 176.600 0.114 0.000 1.081 106 K CA -0.871 55.464 56.287 0.080 0.000 0.910 106 K CB 0.017 32.552 32.500 0.058 0.000 1.088 106 K HN 0.407 nan 8.250 nan 0.000 0.478 107 L N 5.128 126.462 121.223 0.185 0.000 2.265 107 L HA 0.448 4.793 4.340 0.007 0.000 0.288 107 L C -0.655 176.295 176.870 0.133 0.000 1.058 107 L CA 0.315 55.248 54.840 0.156 0.000 0.809 107 L CB 0.807 42.996 42.059 0.217 0.000 1.179 107 L HN 0.826 nan 8.230 nan 0.000 0.429 108 T N 2.254 116.864 114.554 0.094 0.000 2.855 108 T HA 0.688 5.042 4.350 0.007 0.000 0.281 108 T C -0.388 174.360 174.700 0.081 0.000 1.007 108 T CA -0.814 61.343 62.100 0.095 0.000 1.009 108 T CB 1.518 70.444 68.868 0.097 0.000 0.983 108 T HN 0.314 nan 8.240 nan 0.000 0.455 109 V N 4.400 124.365 119.914 0.085 0.000 2.347 109 V HA 0.346 4.471 4.120 0.007 0.000 0.280 109 V C 0.457 176.606 176.094 0.092 0.000 1.021 109 V CA -0.873 61.468 62.300 0.068 0.000 0.847 109 V CB 0.635 32.489 31.823 0.052 0.000 0.990 109 V HN 0.823 nan 8.190 nan 0.000 0.444 110 L N 3.209 124.483 121.223 0.085 0.000 2.475 110 L HA 0.497 4.842 4.340 0.007 0.000 0.250 110 L C 1.426 178.360 176.870 0.106 0.000 1.224 110 L CA -0.004 54.907 54.840 0.119 0.000 0.821 110 L CB 0.155 42.269 42.059 0.092 0.000 1.141 110 L HN 0.743 nan 8.230 nan 0.000 0.494 111 G N -0.428 108.461 108.800 0.147 0.000 2.667 111 G HA2 0.365 4.329 3.960 0.007 0.000 0.250 111 G HA3 0.365 4.329 3.960 0.007 0.000 0.250 111 G C -0.082 174.823 174.900 0.009 0.000 1.212 111 G CA -0.132 44.984 45.100 0.027 0.000 0.874 111 G HN 0.847 nan 8.290 nan 0.000 0.561 112 A N -0.118 122.681 122.820 -0.036 0.000 2.603 112 A HA 0.393 4.717 4.320 0.007 0.000 0.235 112 A C 1.931 179.516 177.584 0.003 0.000 1.035 112 A CA 0.893 52.918 52.037 -0.021 0.000 0.755 112 A CB -0.129 18.851 19.000 -0.035 0.000 0.954 112 A HN 1.863 nan 8.150 nan 0.000 0.511 113 A N 2.938 125.759 122.820 0.002 0.000 1.940 113 A HA 0.085 4.409 4.320 0.007 0.000 0.219 113 A C 2.199 179.788 177.584 0.009 0.000 1.176 113 A CA 2.230 54.272 52.037 0.008 0.000 0.631 113 A CB -0.767 18.234 19.000 0.001 0.000 0.814 113 A HN 1.937 nan 8.150 nan 0.000 0.446 114 A N -1.383 121.438 122.820 0.003 0.000 2.235 114 A HA 0.440 4.765 4.320 0.007 0.000 0.208 114 A C 1.204 178.794 177.584 0.009 0.000 1.172 114 A CA 1.063 53.102 52.037 0.004 0.000 0.786 114 A CB -1.120 17.879 19.000 -0.002 0.000 0.804 114 A HN 2.087 nan 8.150 nan 0.000 0.479 115 G N -0.649 108.160 108.800 0.015 0.000 3.353 115 G HA2 0.118 4.083 3.960 0.007 0.000 0.682 115 G HA3 0.118 4.083 3.960 0.007 0.000 0.682 115 G C -0.736 174.173 174.900 0.015 0.000 1.192 115 G CA -0.285 44.833 45.100 0.029 0.000 1.111 115 G HN 0.548 nan 8.290 nan 0.000 0.493 116 Q N 2.327 122.139 119.800 0.020 0.000 2.295 116 Q HA 0.613 4.958 4.340 0.007 0.000 0.259 116 Q C -1.780 174.225 176.000 0.009 0.000 0.976 116 Q CA -1.307 54.457 55.803 -0.066 0.000 0.923 116 Q CB 0.771 29.358 28.738 -0.251 0.000 1.185 116 Q HN 0.484 nan 8.270 nan 0.000 0.410 117 P HA 0.008 nan 4.420 nan 0.000 0.268 117 P C -1.102 176.288 177.300 0.148 0.000 1.205 117 P CA -0.145 62.989 63.100 0.057 0.000 0.771 117 P CB 0.471 32.186 31.700 0.025 0.000 0.858 118 K N 1.818 122.335 120.400 0.196 0.000 2.436 118 K HA 0.416 4.740 4.320 0.007 0.000 0.275 118 K C -0.728 176.022 176.600 0.249 0.000 0.999 118 K CA -0.246 56.213 56.287 0.287 0.000 0.980 118 K CB 0.124 32.749 32.500 0.208 0.000 0.919 118 K HN 0.529 nan 8.250 nan 0.000 0.484 119 A N 2.968 125.979 122.820 0.317 0.000 2.353 119 A HA 0.608 4.932 4.320 0.007 0.000 0.299 119 A C -0.836 176.807 177.584 0.099 0.000 1.089 119 A CA -0.728 51.421 52.037 0.186 0.000 0.736 119 A CB 1.427 20.525 19.000 0.164 0.000 1.195 119 A HN 0.841 nan 8.150 nan 0.000 0.447 120 A N 4.148 127.004 122.820 0.060 0.000 2.407 120 A HA 0.692 5.016 4.320 0.007 0.000 0.248 120 A C -2.220 175.325 177.584 -0.064 0.000 1.082 120 A CA -1.255 50.767 52.037 -0.026 0.000 0.785 120 A CB -0.317 18.704 19.000 0.035 0.000 1.020 120 A HN 0.613 nan 8.150 nan 0.000 0.489 121 P HA 0.157 nan 4.420 nan 0.000 0.271 121 P C -0.501 176.799 177.300 0.000 0.000 1.216 121 P CA -0.028 63.065 63.100 -0.012 0.000 0.776 121 P CB 0.853 32.453 31.700 -0.167 0.000 0.881 122 S N 1.134 116.860 115.700 0.044 0.000 2.499 122 S HA 0.379 4.853 4.470 0.007 0.000 0.279 122 S C 0.016 174.616 174.600 -0.000 0.000 1.219 122 S CA -0.539 57.668 58.200 0.013 0.000 1.062 122 S CB 0.604 63.817 63.200 0.021 0.000 0.978 122 S HN 0.211 nan 8.310 nan 0.000 0.489 123 V N 3.495 123.385 119.914 -0.039 0.000 2.487 123 V HA 0.511 4.635 4.120 0.007 0.000 0.298 123 V C -0.090 175.950 176.094 -0.090 0.000 1.028 123 V CA -0.585 61.674 62.300 -0.068 0.000 0.860 123 V CB 2.006 33.765 31.823 -0.107 0.000 0.991 123 V HN 0.865 nan 8.190 nan 0.000 0.427 124 T N 6.007 120.501 114.554 -0.100 0.000 2.812 124 T HA 0.624 4.979 4.350 0.007 0.000 0.282 124 T C -0.946 173.627 174.700 -0.212 0.000 0.990 124 T CA -0.282 61.707 62.100 -0.186 0.000 0.960 124 T CB 1.381 70.138 68.868 -0.185 0.000 0.948 124 T HN 0.423 nan 8.240 nan 0.000 0.438 125 L N 4.381 125.439 121.223 -0.276 0.000 2.349 125 L HA 0.704 5.048 4.340 0.007 0.000 0.278 125 L C -1.701 175.030 176.870 -0.232 0.000 0.996 125 L CA -0.606 54.137 54.840 -0.161 0.000 0.825 125 L CB 0.431 42.440 42.059 -0.084 0.000 1.243 125 L HN 0.501 nan 8.230 nan 0.000 0.412 126 F N 6.766 126.720 119.950 0.008 0.000 2.421 126 F HA 0.662 5.193 4.527 0.007 0.000 0.337 126 F C -1.831 173.943 175.800 -0.044 0.000 1.105 126 F CA -1.662 56.336 58.000 -0.004 0.000 1.049 126 F CB 1.175 40.165 39.000 -0.018 0.000 1.139 126 F HN 0.433 nan 8.300 nan 0.000 0.479 127 P HA 0.252 nan 4.420 nan 0.000 0.277 127 P C -2.770 174.421 177.300 -0.181 0.000 1.271 127 P CA -1.896 61.139 63.100 -0.109 0.000 0.795 127 P CB 0.145 31.908 31.700 0.104 0.000 1.101 128 P HA 0.033 nan 4.420 nan 0.000 0.268 128 P C 0.238 177.469 177.300 -0.114 0.000 1.204 128 P CA 0.316 63.220 63.100 -0.328 0.000 0.768 128 P CB 0.021 31.398 31.700 -0.540 0.000 0.842 129 S N 0.833 116.491 115.700 -0.070 0.000 2.585 129 S HA 0.060 4.534 4.470 0.007 0.000 0.273 129 S C 1.603 176.207 174.600 0.007 0.000 1.339 129 S CA -0.012 58.178 58.200 -0.016 0.000 1.028 129 S CB 0.757 63.937 63.200 -0.033 0.000 0.906 129 S HN 0.421 nan 8.310 nan 0.000 0.528 130 S N 1.139 116.859 115.700 0.034 0.000 2.383 130 S HA -0.173 4.302 4.470 0.007 0.000 0.229 130 S C 1.584 176.197 174.600 0.022 0.000 1.030 130 S CA 1.792 60.018 58.200 0.043 0.000 1.002 130 S CB -0.793 62.435 63.200 0.047 0.000 0.829 130 S HN 0.810 nan 8.310 nan 0.000 0.467 131 E N 1.083 121.287 120.200 0.006 0.000 2.058 131 E HA -0.141 4.214 4.350 0.007 0.000 0.194 131 E C 2.084 178.678 176.600 -0.010 0.000 0.997 131 E CA 1.557 57.956 56.400 -0.003 0.000 0.801 131 E CB -0.285 29.408 29.700 -0.012 0.000 0.746 131 E HN 0.701 nan 8.360 nan 0.000 0.450 132 E N 0.313 120.500 120.200 -0.022 0.000 2.072 132 E HA -0.167 4.187 4.350 0.007 0.000 0.191 132 E C 1.991 178.577 176.600 -0.022 0.000 0.985 132 E CA 0.724 57.104 56.400 -0.034 0.000 0.801 132 E CB -0.062 29.602 29.700 -0.059 0.000 0.750 132 E HN 0.211 nan 8.360 nan 0.000 0.452 133 L N 0.578 121.796 121.223 -0.008 0.000 2.079 133 L HA -0.232 4.113 4.340 0.007 0.000 0.210 133 L C 2.632 179.517 176.870 0.026 0.000 1.081 133 L CA 1.328 56.181 54.840 0.022 0.000 0.752 133 L CB -0.375 41.725 42.059 0.069 0.000 0.896 133 L HN 0.216 nan 8.230 nan 0.000 0.433 134 Q N -0.419 119.393 119.800 0.020 0.000 2.291 134 Q HA -0.098 4.246 4.340 0.007 0.000 0.205 134 Q C 1.983 177.988 176.000 0.009 0.000 0.970 134 Q CA 1.167 56.980 55.803 0.017 0.000 0.876 134 Q CB -0.094 28.653 28.738 0.015 0.000 0.935 134 Q HN 0.540 nan 8.270 nan 0.000 0.455 135 A N 0.649 123.469 122.820 0.001 0.000 2.278 135 A HA 0.022 4.346 4.320 0.007 0.000 0.212 135 A C -0.001 177.580 177.584 -0.005 0.000 1.213 135 A CA -0.140 51.894 52.037 -0.006 0.000 0.840 135 A CB 0.147 19.138 19.000 -0.014 0.000 0.866 135 A HN 0.347 nan 8.150 nan 0.000 0.489 136 N N -0.716 117.985 118.700 0.003 0.000 2.780 136 N HA -0.129 4.615 4.740 0.007 0.000 0.248 136 N C -0.553 174.953 175.510 -0.005 0.000 1.102 136 N CA 1.539 54.593 53.050 0.006 0.000 0.697 136 N CB -1.278 37.212 38.487 0.005 0.000 1.028 136 N HN 0.743 nan 8.380 nan 0.000 0.554 137 K N -0.446 119.943 120.400 -0.017 0.000 2.466 137 K HA 0.897 5.221 4.320 0.007 0.000 0.260 137 K C -0.929 175.632 176.600 -0.065 0.000 1.011 137 K CA -0.617 55.646 56.287 -0.040 0.000 0.871 137 K CB 2.341 34.812 32.500 -0.047 0.000 1.404 137 K HN 0.097 nan 8.250 nan 0.000 0.450 138 A N 0.854 123.610 122.820 -0.106 0.000 2.513 138 A HA 0.589 4.914 4.320 0.007 0.000 0.296 138 A C -1.357 176.091 177.584 -0.227 0.000 1.052 138 A CA -0.592 51.330 52.037 -0.192 0.000 0.714 138 A CB 1.680 20.548 19.000 -0.220 0.000 1.279 138 A HN 0.464 nan 8.150 nan 0.000 0.397 139 T N 2.645 117.052 114.554 -0.245 0.000 2.879 139 T HA 0.545 4.899 4.350 0.007 0.000 0.290 139 T C -0.847 173.707 174.700 -0.244 0.000 0.993 139 T CA -0.321 61.657 62.100 -0.203 0.000 0.975 139 T CB 0.904 69.730 68.868 -0.069 0.000 0.981 139 T HN 0.424 nan 8.240 nan 0.000 0.439 140 L N 3.162 124.206 121.223 -0.299 0.000 2.312 140 L HA 0.611 4.956 4.340 0.007 0.000 0.281 140 L C -0.282 176.581 176.870 -0.011 0.000 1.070 140 L CA -0.429 54.301 54.840 -0.183 0.000 0.805 140 L CB 1.444 43.394 42.059 -0.182 0.000 1.174 140 L HN 0.416 nan 8.230 nan 0.000 0.434 141 V N 2.155 122.123 119.914 0.090 0.000 2.407 141 V HA 0.291 4.416 4.120 0.007 0.000 0.291 141 V C -0.583 175.567 176.094 0.093 0.000 1.018 141 V CA -0.615 61.679 62.300 -0.010 0.000 0.842 141 V CB 1.598 33.426 31.823 0.007 0.000 0.996 141 V HN 0.860 nan 8.190 nan 0.000 0.426 142 c N 7.763 126.388 118.600 0.041 0.000 2.271 142 c HA 0.672 5.246 4.570 0.007 0.000 0.323 142 c C -0.214 173.845 174.090 -0.051 0.000 1.245 142 c CA -0.546 55.782 56.329 -0.001 0.000 1.548 142 c CB -0.921 41.538 42.510 -0.085 0.000 2.214 142 c HN 0.840 nan 8.230 nan 0.000 0.477 143 L N 7.401 128.617 121.223 -0.013 0.000 2.282 143 L HA 0.622 4.966 4.340 0.007 0.000 0.288 143 L C -0.311 176.577 176.870 0.029 0.000 1.033 143 L CA -0.346 54.509 54.840 0.025 0.000 0.807 143 L CB 1.257 43.366 42.059 0.084 0.000 1.209 143 L HN 0.529 nan 8.230 nan 0.000 0.423 144 I N 2.235 122.853 120.570 0.080 0.000 2.418 144 I HA 0.461 4.635 4.170 0.007 0.000 0.287 144 I C -0.369 175.905 176.117 0.262 0.000 1.008 144 I CA -0.044 61.334 61.300 0.130 0.000 1.104 144 I CB 1.931 39.987 38.000 0.094 0.000 1.264 144 I HN 0.542 nan 8.210 nan 0.000 0.438 145 S N 3.125 118.963 115.700 0.230 0.000 2.627 145 S HA 0.420 4.894 4.470 0.007 0.000 0.283 145 S C -0.521 174.170 174.600 0.153 0.000 1.127 145 S CA -0.567 57.726 58.200 0.155 0.000 0.863 145 S CB 1.872 65.114 63.200 0.069 0.000 1.121 145 S HN 0.755 nan 8.310 nan 0.000 0.479 146 D N 0.447 120.847 120.400 0.001 0.000 2.870 146 D HA -0.144 4.501 4.640 0.007 0.000 0.228 146 D C -0.461 175.875 176.300 0.059 0.000 1.147 146 D CA 1.099 55.099 54.000 -0.000 0.000 0.757 146 D CB -1.665 39.152 40.800 0.028 0.000 1.091 146 D HN 0.433 nan 8.370 nan 0.000 0.429 147 F N -0.795 119.167 119.950 0.020 0.000 2.432 147 F HA 0.717 5.249 4.527 0.009 0.000 0.329 147 F C -0.352 175.545 175.800 0.162 0.000 1.076 147 F CA -1.285 56.664 58.000 -0.084 0.000 1.018 147 F CB 1.167 39.940 39.000 -0.379 0.000 1.201 147 F HN -0.083 nan 8.300 nan 0.000 0.489 148 Y N 2.378 122.815 120.300 0.229 0.000 2.482 148 Y HA 0.497 5.052 4.550 0.008 0.000 0.334 148 Y C -2.961 173.192 175.900 0.422 0.000 1.091 148 Y CA -2.521 55.762 58.100 0.304 0.000 1.027 148 Y CB 2.394 40.977 38.460 0.205 0.000 1.306 148 Y HN 0.445 nan 8.280 nan 0.000 0.446 149 P HA 0.151 nan 4.420 nan 0.000 0.271 149 P C -0.150 176.953 177.300 -0.329 0.000 1.244 149 P CA 0.126 62.613 63.100 -1.022 0.000 0.793 149 P CB 0.667 31.982 31.700 -0.642 0.000 0.984 150 G N -0.053 108.294 108.800 -0.754 0.000 3.316 150 G HA2 0.442 4.406 3.960 0.007 0.000 0.255 150 G HA3 0.442 4.406 3.960 0.007 0.000 0.255 150 G C -0.327 174.480 174.900 -0.156 0.000 0.880 150 G CA 0.088 44.707 45.100 -0.802 0.000 1.956 150 G HN 0.614 nan 8.290 nan 0.000 0.634 151 A N 0.322 123.212 122.820 0.116 0.000 2.437 151 A HA 0.755 5.080 4.320 0.007 0.000 0.293 151 A C -0.552 177.020 177.584 -0.021 0.000 1.038 151 A CA -0.450 51.607 52.037 0.035 0.000 0.708 151 A CB 1.630 20.587 19.000 -0.071 0.000 1.251 151 A HN 1.299 nan 8.150 nan 0.000 0.409 152 V N -0.435 119.399 119.914 -0.133 0.000 3.130 152 V HA 0.989 5.114 4.120 0.007 0.000 0.310 152 V C -0.228 175.789 176.094 -0.129 0.000 1.158 152 V CA -0.227 61.939 62.300 -0.223 0.000 1.029 152 V CB 1.601 33.115 31.823 -0.514 0.000 1.057 152 V HN 1.417 nan 8.190 nan 0.000 0.436 153 T N -0.544 113.940 114.554 -0.117 0.000 2.887 153 T HA 0.840 5.194 4.350 0.007 0.000 0.288 153 T C -0.753 173.892 174.700 -0.093 0.000 1.021 153 T CA -0.734 61.321 62.100 -0.075 0.000 1.000 153 T CB 1.609 70.446 68.868 -0.052 0.000 1.034 153 T HN 1.027 nan 8.240 nan 0.000 0.467 154 V N 1.402 121.281 119.914 -0.059 0.000 2.540 154 V HA 0.842 4.966 4.120 0.007 0.000 0.302 154 V C 0.030 176.096 176.094 -0.048 0.000 1.035 154 V CA -0.890 61.350 62.300 -0.099 0.000 0.873 154 V CB 1.283 33.067 31.823 -0.064 0.000 0.992 154 V HN 1.358 nan 8.190 nan 0.000 0.428 155 A N 3.855 126.599 122.820 -0.127 0.000 2.386 155 A HA 0.892 5.216 4.320 0.007 0.000 0.311 155 A C -1.750 175.764 177.584 -0.115 0.000 1.068 155 A CA -0.540 51.482 52.037 -0.024 0.000 0.743 155 A CB 1.144 20.134 19.000 -0.017 0.000 1.258 155 A HN 0.774 nan 8.150 nan 0.000 0.429 156 W N 1.432 122.745 121.300 0.021 0.000 2.627 156 W HA 0.642 5.307 4.660 0.007 0.000 0.339 156 W C -0.028 176.510 176.519 0.032 0.000 1.058 156 W CA -0.334 57.038 57.345 0.045 0.000 1.223 156 W CB 1.877 31.383 29.460 0.076 0.000 1.389 156 W HN 0.388 nan 8.180 nan 0.000 0.541 157 K N 1.869 122.429 120.400 0.266 0.000 2.371 157 K HA 0.730 5.055 4.320 0.007 0.000 0.251 157 K C -0.996 175.574 176.600 -0.049 0.000 0.934 157 K CA -0.991 55.347 56.287 0.086 0.000 0.798 157 K CB 2.075 34.584 32.500 0.015 0.000 1.204 157 K HN 0.504 nan 8.250 nan 0.000 0.427 158 A N 3.070 125.701 122.820 -0.315 0.000 2.249 158 A HA 0.476 4.800 4.320 0.007 0.000 0.314 158 A C 0.060 177.337 177.584 -0.511 0.000 1.290 158 A CA -0.133 51.337 52.037 -0.945 0.000 0.893 158 A CB 0.118 18.380 19.000 -1.230 0.000 1.165 158 A HN 0.856 nan 8.150 nan 0.000 0.530 159 D N 1.583 121.759 120.400 -0.374 0.000 4.072 159 D HA -0.206 4.438 4.640 0.007 0.000 0.146 159 D C 0.973 177.221 176.300 -0.087 0.000 0.777 159 D CA 2.190 56.118 54.000 -0.121 0.000 1.099 159 D CB -1.027 39.763 40.800 -0.018 0.000 0.497 159 D HN 0.538 nan 8.370 nan 0.000 0.483 160 S N -0.409 115.260 115.700 -0.053 0.000 2.578 160 S HA 0.274 4.749 4.470 0.007 0.000 0.231 160 S C -0.135 174.448 174.600 -0.029 0.000 0.994 160 S CA -0.118 58.062 58.200 -0.034 0.000 0.956 160 S CB 0.652 63.841 63.200 -0.018 0.000 0.870 160 S HN 0.289 nan 8.310 nan 0.000 0.494 161 S N 3.673 119.346 115.700 -0.045 0.000 2.489 161 S HA 0.470 4.944 4.470 0.007 0.000 0.291 161 S C -2.702 171.887 174.600 -0.017 0.000 1.151 161 S CA -1.218 56.968 58.200 -0.024 0.000 1.082 161 S CB 1.144 64.335 63.200 -0.015 0.000 1.019 161 S HN 0.071 nan 8.310 nan 0.000 0.492 162 P HA 0.120 nan 4.420 nan 0.000 0.268 162 P C -0.899 176.433 177.300 0.053 0.000 1.204 162 P CA -0.180 62.946 63.100 0.042 0.000 0.768 162 P CB 0.468 32.192 31.700 0.040 0.000 0.842 163 V N 4.445 124.419 119.914 0.101 0.000 2.444 163 V HA 0.308 4.433 4.120 0.007 0.000 0.294 163 V C 0.466 176.627 176.094 0.112 0.000 1.022 163 V CA -0.369 61.991 62.300 0.101 0.000 0.850 163 V CB 1.445 33.344 31.823 0.127 0.000 0.992 163 V HN 0.368 nan 8.190 nan 0.000 0.426 164 K N 4.701 125.144 120.400 0.072 0.000 2.350 164 K HA 0.430 4.754 4.320 0.007 0.000 0.196 164 K C 0.881 177.498 176.600 0.027 0.000 1.084 164 K CA 0.888 57.213 56.287 0.063 0.000 0.967 164 K CB 0.305 32.837 32.500 0.054 0.000 0.950 164 K HN 0.784 nan 8.250 nan 0.000 0.512 165 A N 0.898 123.728 122.820 0.018 0.000 2.477 165 A HA 0.444 4.768 4.320 0.007 0.000 0.246 165 A C 1.107 178.666 177.584 -0.042 0.000 1.078 165 A CA 0.926 52.962 52.037 -0.002 0.000 0.770 165 A CB -0.407 18.598 19.000 0.009 0.000 1.011 165 A HN 0.533 nan 8.150 nan 0.000 0.494 166 G N 0.890 109.656 108.800 -0.056 0.000 2.159 166 G HA2 -0.146 3.818 3.960 0.007 0.000 0.256 166 G HA3 -0.146 3.818 3.960 0.007 0.000 0.256 166 G C 0.100 174.906 174.900 -0.157 0.000 0.977 166 G CA 0.143 45.182 45.100 -0.102 0.000 0.652 166 G HN 1.409 nan 8.290 nan 0.000 0.531 167 V N 1.240 121.083 119.914 -0.119 0.000 2.407 167 V HA 0.617 4.742 4.120 0.007 0.000 0.278 167 V C -0.151 175.944 176.094 0.001 0.000 1.037 167 V CA -0.556 61.673 62.300 -0.118 0.000 0.900 167 V CB 1.688 33.498 31.823 -0.021 0.000 0.983 167 V HN 0.288 nan 8.190 nan 0.000 0.459 168 E N 2.805 123.038 120.200 0.055 0.000 2.241 168 E HA 0.507 4.861 4.350 0.007 0.000 0.263 168 E C -0.938 175.789 176.600 0.213 0.000 0.882 168 E CA -0.417 56.046 56.400 0.106 0.000 0.769 168 E CB 2.367 32.100 29.700 0.055 0.000 1.185 168 E HN 0.623 nan 8.360 nan 0.000 0.415 169 T N 1.482 116.144 114.554 0.181 0.000 2.848 169 T HA 0.368 4.722 4.350 0.007 0.000 0.285 169 T C 0.214 175.011 174.700 0.162 0.000 0.995 169 T CA -0.737 61.484 62.100 0.201 0.000 0.970 169 T CB 1.510 70.482 68.868 0.174 0.000 0.976 169 T HN 0.494 nan 8.240 nan 0.000 0.441 170 T N 0.289 114.951 114.554 0.180 0.000 2.828 170 T HA 0.459 4.814 4.350 0.007 0.000 0.290 170 T C 0.862 175.642 174.700 0.134 0.000 1.019 170 T CA -0.781 61.409 62.100 0.150 0.000 1.031 170 T CB 0.291 69.259 68.868 0.166 0.000 1.001 170 T HN 0.694 nan 8.240 nan 0.000 0.531 171 T N 0.147 114.772 114.554 0.118 0.000 2.802 171 T HA 0.373 4.728 4.350 0.007 0.000 0.305 171 T C -2.335 172.463 174.700 0.164 0.000 1.053 171 T CA -1.308 60.864 62.100 0.120 0.000 1.058 171 T CB -0.286 68.642 68.868 0.099 0.000 0.988 171 T HN 0.662 nan 8.240 nan 0.000 0.539 172 P HA 0.295 nan 4.420 nan 0.000 0.275 172 P C -0.714 176.735 177.300 0.249 0.000 1.228 172 P CA -0.462 62.806 63.100 0.280 0.000 0.786 172 P CB 0.887 32.769 31.700 0.302 0.000 0.927 173 S N 1.055 116.890 115.700 0.224 0.000 2.548 173 S HA 0.463 4.937 4.470 0.007 0.000 0.286 173 S C -0.461 174.131 174.600 -0.013 0.000 1.098 173 S CA -1.037 57.243 58.200 0.134 0.000 0.930 173 S CB 1.807 65.050 63.200 0.072 0.000 1.070 173 S HN 0.313 nan 8.310 nan 0.000 0.480 174 K N 1.383 121.685 120.400 -0.164 0.000 2.322 174 K HA 0.203 4.528 4.320 0.007 0.000 0.283 174 K C 0.089 176.510 176.600 -0.298 0.000 1.042 174 K CA -0.134 55.851 56.287 -0.503 0.000 0.958 174 K CB 0.544 32.787 32.500 -0.429 0.000 0.984 174 K HN 0.665 nan 8.250 nan 0.000 0.473 175 Q N 0.560 120.160 119.800 -0.334 0.000 2.237 175 Q HA 0.113 4.457 4.340 0.007 0.000 0.219 175 Q C 1.055 176.963 176.000 -0.153 0.000 0.999 175 Q CA -0.467 55.222 55.803 -0.189 0.000 0.959 175 Q CB 1.071 29.709 28.738 -0.167 0.000 1.173 175 Q HN 0.606 nan 8.270 nan 0.000 0.527 176 S N 1.240 116.883 115.700 -0.096 0.000 2.419 176 S HA -0.137 4.337 4.470 0.007 0.000 0.233 176 S C 1.176 175.733 174.600 -0.072 0.000 1.016 176 S CA 1.450 59.608 58.200 -0.070 0.000 0.974 176 S CB -0.246 62.927 63.200 -0.044 0.000 0.786 176 S HN 0.641 nan 8.310 nan 0.000 0.492 177 N N 1.032 119.683 118.700 -0.082 0.000 2.383 177 N HA 0.051 4.796 4.740 0.007 0.000 0.192 177 N C -0.066 175.388 175.510 -0.093 0.000 1.141 177 N CA 0.167 53.173 53.050 -0.072 0.000 0.851 177 N CB -0.526 37.927 38.487 -0.057 0.000 0.976 177 N HN 0.156 nan 8.380 nan 0.000 0.465 178 N N -1.257 117.361 118.700 -0.136 0.000 2.984 178 N HA -0.163 4.582 4.740 0.007 0.000 0.227 178 N C -0.599 174.806 175.510 -0.176 0.000 0.903 178 N CA 0.912 53.867 53.050 -0.159 0.000 0.995 178 N CB -0.999 37.433 38.487 -0.092 0.000 1.065 178 N HN 0.522 nan 8.380 nan 0.000 0.585 179 K N -0.326 119.981 120.400 -0.154 0.000 2.362 179 K HA 0.466 4.790 4.320 0.007 0.000 0.245 179 K C -0.196 176.173 176.600 -0.385 0.000 1.040 179 K CA -0.144 56.099 56.287 -0.074 0.000 0.961 179 K CB 0.456 32.941 32.500 -0.025 0.000 1.252 179 K HN -0.002 nan 8.250 nan 0.000 0.503 180 Y N -1.036 118.986 120.300 -0.463 0.000 2.562 180 Y HA 0.554 5.109 4.550 0.008 0.000 0.343 180 Y C -0.286 175.025 175.900 -0.983 0.000 1.025 180 Y CA -0.950 56.719 58.100 -0.718 0.000 1.082 180 Y CB 2.292 40.225 38.460 -0.879 0.000 1.264 180 Y HN 0.602 nan 8.280 nan 0.000 0.478 181 A N 0.943 123.555 122.820 -0.346 0.000 2.469 181 A HA 0.997 5.322 4.320 0.007 0.000 0.299 181 A C -1.448 176.284 177.584 0.246 0.000 1.098 181 A CA -0.206 51.819 52.037 -0.020 0.000 0.737 181 A CB 1.512 20.517 19.000 0.008 0.000 1.312 181 A HN 1.056 nan 8.150 nan 0.000 0.414 182 A N -0.036 122.992 122.820 0.348 0.000 2.599 182 A HA 0.917 5.241 4.320 0.007 0.000 0.290 182 A C -0.480 177.215 177.584 0.184 0.000 1.101 182 A CA 0.160 52.362 52.037 0.275 0.000 0.674 182 A CB 0.952 20.143 19.000 0.319 0.000 1.277 182 A HN 2.356 nan 8.150 nan 0.000 0.419 183 S N -0.475 115.320 115.700 0.157 0.000 2.564 183 S HA 0.874 5.349 4.470 0.007 0.000 0.274 183 S C -0.662 174.006 174.600 0.113 0.000 1.124 183 S CA -0.326 57.925 58.200 0.085 0.000 0.869 183 S CB 1.659 64.903 63.200 0.073 0.000 1.105 183 S HN 1.828 nan 8.310 nan 0.000 0.472 184 S N 0.421 116.136 115.700 0.025 0.000 2.541 184 S HA 0.727 5.202 4.470 0.007 0.000 0.280 184 S C -2.118 172.551 174.600 0.116 0.000 1.112 184 S CA -0.565 57.771 58.200 0.226 0.000 0.925 184 S CB 0.747 64.174 63.200 0.378 0.000 1.067 184 S HN 0.642 nan 8.310 nan 0.000 0.479 185 Y N 2.694 123.105 120.300 0.184 0.000 2.376 185 Y HA 0.631 5.185 4.550 0.007 0.000 0.340 185 Y C -0.464 175.226 175.900 -0.349 0.000 0.965 185 Y CA -0.915 57.172 58.100 -0.021 0.000 1.078 185 Y CB 1.748 40.183 38.460 -0.042 0.000 1.193 185 Y HN 0.541 nan 8.280 nan 0.000 0.452 186 L N 2.987 123.857 121.223 -0.588 0.000 2.298 186 L HA 0.592 4.937 4.340 0.007 0.000 0.284 186 L C -0.613 175.982 176.870 -0.459 0.000 1.013 186 L CA -0.133 54.205 54.840 -0.838 0.000 0.824 186 L CB 1.186 42.291 42.059 -1.591 0.000 1.221 186 L HN 0.511 nan 8.230 nan 0.000 0.418 187 S N 6.431 121.949 115.700 -0.304 0.000 2.499 187 S HA 0.798 5.272 4.470 0.007 0.000 0.279 187 S C -0.430 174.050 174.600 -0.200 0.000 1.219 187 S CA -0.576 57.496 58.200 -0.213 0.000 1.062 187 S CB 0.622 63.739 63.200 -0.139 0.000 0.978 187 S HN 0.653 nan 8.310 nan 0.000 0.489 188 L N 0.361 121.472 121.223 -0.186 0.000 2.403 188 L HA 0.811 5.155 4.340 0.007 0.000 0.253 188 L C -0.122 176.714 176.870 -0.056 0.000 1.045 188 L CA -1.256 53.516 54.840 -0.113 0.000 0.845 188 L CB 1.540 43.507 42.059 -0.154 0.000 1.447 188 L HN 0.550 nan 8.230 nan 0.000 0.411 189 T N -3.332 111.230 114.554 0.013 0.000 2.882 189 T HA 0.423 4.777 4.350 0.007 0.000 0.287 189 T C -2.015 172.736 174.700 0.086 0.000 1.014 189 T CA -1.517 60.604 62.100 0.036 0.000 1.049 189 T CB 1.187 70.086 68.868 0.051 0.000 1.001 189 T HN 0.544 nan 8.240 nan 0.000 0.525 190 P HA -0.088 nan 4.420 nan 0.000 0.218 190 P C 1.449 178.863 177.300 0.190 0.000 1.148 190 P CA 0.878 64.074 63.100 0.160 0.000 0.822 190 P CB 0.117 31.884 31.700 0.111 0.000 0.784 191 E N 0.071 120.348 120.200 0.128 0.000 2.077 191 E HA -0.211 4.143 4.350 0.007 0.000 0.193 191 E C 2.033 178.723 176.600 0.150 0.000 0.989 191 E CA 1.567 58.032 56.400 0.108 0.000 0.800 191 E CB -0.743 28.999 29.700 0.071 0.000 0.746 191 E HN 0.249 nan 8.360 nan 0.000 0.452 192 Q N -0.703 119.218 119.800 0.201 0.000 2.084 192 Q HA -0.152 4.193 4.340 0.007 0.000 0.202 192 Q C 2.012 178.307 176.000 0.492 0.000 0.978 192 Q CA 1.442 57.438 55.803 0.321 0.000 0.844 192 Q CB -0.531 28.391 28.738 0.307 0.000 0.898 192 Q HN 0.533 nan 8.270 nan 0.000 0.426 193 W N 1.865 123.255 121.300 0.150 0.000 2.342 193 W HA -0.225 4.440 4.660 0.008 0.000 0.297 193 W C 1.220 177.858 176.519 0.198 0.000 1.213 193 W CA 1.102 58.531 57.345 0.139 0.000 1.251 193 W CB 0.126 29.586 29.460 -0.001 0.000 1.136 193 W HN 0.072 nan 8.180 nan 0.000 0.526 194 K N -0.015 120.426 120.400 0.068 0.000 2.217 194 K HA -0.067 4.257 4.320 0.007 0.000 0.202 194 K C 1.907 178.468 176.600 -0.066 0.000 1.051 194 K CA 1.321 57.556 56.287 -0.086 0.000 0.952 194 K CB -0.211 32.278 32.500 -0.019 0.000 0.736 194 K HN -0.087 nan 8.250 nan 0.000 0.453 195 S N -0.001 115.697 115.700 -0.002 0.000 2.593 195 S HA 0.046 4.521 4.470 0.007 0.000 0.217 195 S C 0.055 174.411 174.600 -0.406 0.000 0.966 195 S CA 0.115 58.213 58.200 -0.170 0.000 0.914 195 S CB -0.043 63.047 63.200 -0.184 0.000 0.776 195 S HN 0.264 nan 8.310 nan 0.000 0.523 196 H N -0.329 118.742 119.070 0.001 0.000 2.797 196 H HA 0.377 4.938 4.556 0.008 0.000 0.372 196 H C 0.526 175.799 175.328 -0.093 0.000 1.168 196 H CA -0.742 55.274 56.048 -0.054 0.000 1.163 196 H CB 1.254 30.943 29.762 -0.123 0.000 1.778 196 H HN -0.022 nan 8.280 nan 0.000 0.551 197 R N 0.549 121.068 120.500 0.032 0.000 2.115 197 R HA -0.017 4.328 4.340 0.007 0.000 0.230 197 R C 0.278 176.568 176.300 -0.016 0.000 1.111 197 R CA 1.179 57.268 56.100 -0.019 0.000 0.976 197 R CB 0.223 30.515 30.300 -0.013 0.000 0.870 197 R HN 0.629 nan 8.270 nan 0.000 0.445 198 S N -2.273 113.444 115.700 0.028 0.000 2.615 198 S HA 0.402 4.877 4.470 0.007 0.000 0.268 198 S C -1.500 173.180 174.600 0.133 0.000 1.146 198 S CA -1.100 57.165 58.200 0.108 0.000 0.818 198 S CB 1.080 64.330 63.200 0.083 0.000 1.111 198 S HN 0.090 nan 8.310 nan 0.000 0.465 199 Y N 0.048 120.499 120.300 0.251 0.000 2.536 199 Y HA 0.757 5.311 4.550 0.007 0.000 0.347 199 Y C 0.142 176.177 175.900 0.226 0.000 1.000 199 Y CA -0.471 57.788 58.100 0.265 0.000 1.051 199 Y CB 2.813 41.514 38.460 0.402 0.000 1.259 199 Y HN 0.858 nan 8.280 nan 0.000 0.468 200 S N 0.944 116.835 115.700 0.319 0.000 2.536 200 S HA 0.407 4.882 4.470 0.007 0.000 0.287 200 S C -1.573 172.989 174.600 -0.063 0.000 1.101 200 S CA -0.685 57.584 58.200 0.115 0.000 0.950 200 S CB 1.665 64.877 63.200 0.021 0.000 1.056 200 S HN 0.735 nan 8.310 nan 0.000 0.481 201 c N 3.421 121.795 118.600 -0.376 0.000 2.281 201 c HA 0.567 5.141 4.570 0.007 0.000 0.325 201 c C -0.592 173.207 174.090 -0.485 0.000 1.282 201 c CA -0.281 55.523 56.329 -0.876 0.000 1.640 201 c CB -0.632 41.206 42.510 -1.120 0.000 2.288 201 c HN 0.874 nan 8.230 nan 0.000 0.507 202 Q N 4.599 124.139 119.800 -0.435 0.000 2.341 202 Q HA 0.540 4.884 4.340 0.007 0.000 0.268 202 Q C -1.016 174.837 176.000 -0.245 0.000 1.013 202 Q CA -0.465 55.185 55.803 -0.254 0.000 0.798 202 Q CB 2.149 30.789 28.738 -0.164 0.000 1.253 202 Q HN 0.640 nan 8.270 nan 0.000 0.457 203 V N 2.687 122.477 119.914 -0.207 0.000 2.347 203 V HA 0.337 4.461 4.120 0.007 0.000 0.280 203 V C -0.048 175.962 176.094 -0.139 0.000 1.021 203 V CA -0.478 61.706 62.300 -0.193 0.000 0.847 203 V CB 1.585 33.278 31.823 -0.217 0.000 0.990 203 V HN 0.733 nan 8.190 nan 0.000 0.444 204 T N 4.334 118.815 114.554 -0.121 0.000 2.795 204 T HA 0.513 4.868 4.350 0.007 0.000 0.282 204 T C -0.764 173.901 174.700 -0.059 0.000 0.980 204 T CA -0.208 61.844 62.100 -0.079 0.000 1.012 204 T CB 0.545 69.368 68.868 -0.074 0.000 0.936 204 T HN 0.840 nan 8.240 nan 0.000 0.457 205 H N 2.067 121.051 119.070 -0.143 0.000 2.934 205 H HA 0.298 4.858 4.556 0.007 0.000 0.340 205 H C -0.288 174.990 175.328 -0.082 0.000 1.008 205 H CA -0.425 55.536 56.048 -0.145 0.000 1.317 205 H CB 0.668 30.328 29.762 -0.169 0.000 1.670 205 H HN 0.527 nan 8.280 nan 0.000 0.516 206 E N 3.942 123.835 120.200 -0.512 0.000 2.238 206 E HA -0.246 4.108 4.350 0.007 0.000 0.219 206 E C 1.040 177.545 176.600 -0.157 0.000 1.275 206 E CA 1.413 57.602 56.400 -0.352 0.000 0.714 206 E CB -1.747 27.703 29.700 -0.416 0.000 1.154 206 E HN 1.202 nan 8.360 nan 0.000 0.363 207 G N -1.148 107.583 108.800 -0.116 0.000 2.179 207 G HA2 -0.336 3.628 3.960 0.007 0.000 0.260 207 G HA3 -0.336 3.628 3.960 0.007 0.000 0.260 207 G C 0.271 175.145 174.900 -0.042 0.000 0.977 207 G CA 0.519 45.578 45.100 -0.068 0.000 0.641 207 G HN 0.452 nan 8.290 nan 0.000 0.533 208 S N -0.014 115.669 115.700 -0.029 0.000 2.503 208 S HA 0.743 5.217 4.470 0.007 0.000 0.301 208 S C -0.078 174.515 174.600 -0.013 0.000 1.087 208 S CA -0.233 57.961 58.200 -0.010 0.000 1.042 208 S CB 2.139 65.347 63.200 0.014 0.000 1.043 208 S HN 0.378 nan 8.310 nan 0.000 0.489 209 T N 2.159 116.697 114.554 -0.026 0.000 2.824 209 T HA 0.536 4.890 4.350 0.007 0.000 0.280 209 T C -0.581 174.090 174.700 -0.048 0.000 0.995 209 T CA -0.468 61.605 62.100 -0.045 0.000 1.009 209 T CB 1.123 69.959 68.868 -0.054 0.000 0.955 209 T HN 0.334 nan 8.240 nan 0.000 0.452 210 V N 3.330 123.203 119.914 -0.069 0.000 2.384 210 V HA 0.479 4.603 4.120 0.007 0.000 0.287 210 V C 0.053 176.086 176.094 -0.102 0.000 1.020 210 V CA -0.739 61.517 62.300 -0.073 0.000 0.850 210 V CB 1.498 33.277 31.823 -0.074 0.000 0.987 210 V HN 0.877 nan 8.190 nan 0.000 0.436 211 E N 4.641 124.787 120.200 -0.090 0.000 2.199 211 E HA 0.558 4.913 4.350 0.007 0.000 0.269 211 E C -1.224 175.319 176.600 -0.095 0.000 0.899 211 E CA -0.885 55.451 56.400 -0.107 0.000 0.772 211 E CB 1.591 31.242 29.700 -0.082 0.000 1.155 211 E HN 0.423 nan 8.360 nan 0.000 0.408 212 K N 1.977 122.307 120.400 -0.117 0.000 2.318 212 K HA 0.511 4.835 4.320 0.007 0.000 0.249 212 K C -1.126 175.446 176.600 -0.046 0.000 0.942 212 K CA -0.770 55.467 56.287 -0.084 0.000 0.808 212 K CB 2.237 34.673 32.500 -0.107 0.000 1.189 212 K HN 0.572 nan 8.250 nan 0.000 0.428 213 T N 0.606 115.162 114.554 0.003 0.000 2.893 213 T HA 0.547 4.902 4.350 0.007 0.000 0.293 213 T C -0.670 174.099 174.700 0.116 0.000 1.027 213 T CA -0.761 61.381 62.100 0.070 0.000 0.988 213 T CB 1.657 70.556 68.868 0.053 0.000 1.043 213 T HN 0.386 nan 8.240 nan 0.000 0.461 214 V N -0.635 119.415 119.914 0.227 0.000 2.962 214 V HA 1.073 5.197 4.120 0.007 0.000 0.313 214 V C -0.729 175.594 176.094 0.383 0.000 1.099 214 V CA -1.290 61.190 62.300 0.301 0.000 0.971 214 V CB 1.509 33.548 31.823 0.360 0.000 1.028 214 V HN 1.178 nan 8.190 nan 0.000 0.430 215 A N 3.117 126.102 122.820 0.276 0.000 2.475 215 A HA 0.959 5.283 4.320 0.007 0.000 0.301 215 A C -2.165 175.351 177.584 -0.114 0.000 1.059 215 A CA -1.661 50.385 52.037 0.014 0.000 0.710 215 A CB 1.887 20.884 19.000 -0.007 0.000 1.288 215 A HN 0.656 nan 8.150 nan 0.000 0.408 216 P HA -0.079 nan 4.420 nan 0.000 0.223 216 P C 1.002 178.227 177.300 -0.125 0.000 1.151 216 P CA 2.014 64.766 63.100 -0.580 0.000 0.787 216 P CB 0.099 31.164 31.700 -1.058 0.000 0.788 217 T N -4.027 110.468 114.554 -0.098 0.000 3.084 217 T HA 0.143 4.497 4.350 0.007 0.000 0.270 217 T C 0.565 175.271 174.700 0.010 0.000 1.008 217 T CA -0.537 61.547 62.100 -0.027 0.000 0.900 217 T CB -0.321 68.520 68.868 -0.045 0.000 1.084 217 T HN 0.261 nan 8.240 nan 0.000 0.538 218 E N 0.044 120.262 120.200 0.029 0.000 2.351 218 E HA 0.424 4.778 4.350 0.007 0.000 0.255 218 E C -0.844 175.793 176.600 0.061 0.000 1.188 218 E CA -1.081 55.344 56.400 0.041 0.000 0.940 218 E CB 1.113 30.842 29.700 0.048 0.000 1.094 218 E HN 0.160 nan 8.360 nan 0.000 0.474 219 C N 2.824 122.154 119.300 0.051 0.000 3.188 219 C HA 0.358 4.822 4.460 0.007 0.000 0.230 219 C C 0.216 175.235 174.990 0.049 0.000 1.239 219 C CA -0.184 58.867 59.018 0.056 0.000 1.494 219 C CB -1.442 26.325 27.740 0.045 0.000 1.798 219 C HN 0.694 nan 8.230 nan 0.000 0.458 220 S N 0.000 115.733 115.700 0.056 0.000 2.498 220 S HA 0.000 4.474 4.470 0.007 0.000 0.327 220 S CA 0.000 58.223 58.200 0.039 0.000 1.107 220 S CB 0.000 63.223 63.200 0.039 0.000 0.593 220 S HN 0.000 nan 8.310 nan 0.000 0.517