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 1k1k_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPKEKSA 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 0.000 176.125 176.094 0.051 0.000 1.182 1 V CA 0.000 62.317 62.300 0.028 0.000 1.235 1 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 2 H N 6.175 125.230 119.070 -0.025 0.000 2.581 2 H HA 0.778 5.333 4.556 -0.001 0.000 0.308 2 H C -1.269 174.036 175.328 -0.038 0.000 1.040 2 H CA -0.559 55.471 56.048 -0.030 0.000 1.231 2 H CB 1.244 30.992 29.762 -0.022 0.000 1.396 2 H HN 0.870 nan 8.280 nan 0.000 0.467 3 L N 4.579 125.547 121.223 -0.425 0.000 2.322 3 L HA 0.312 4.652 4.340 -0.001 0.000 0.279 3 L C 0.714 177.306 176.870 -0.463 0.000 1.036 3 L CA -0.876 53.703 54.840 -0.435 0.000 0.807 3 L CB 1.936 43.853 42.059 -0.237 0.000 1.226 3 L HN 0.651 nan 8.230 nan 0.000 0.433 4 T N 2.852 117.177 114.554 -0.381 0.000 2.860 4 T HA 0.099 4.449 4.350 -0.001 0.000 0.299 4 T C -1.562 173.075 174.700 -0.105 0.000 1.045 4 T CA -1.120 60.870 62.100 -0.184 0.000 1.071 4 T CB 1.300 70.095 68.868 -0.120 0.000 0.985 4 T HN 0.397 nan 8.240 nan 0.000 0.537 5 P HA -0.108 nan 4.420 nan 0.000 0.216 5 P C 1.453 178.722 177.300 -0.051 0.000 1.154 5 P CA 1.178 64.255 63.100 -0.038 0.000 0.865 5 P CB 0.186 31.877 31.700 -0.015 0.000 0.789 6 K N -0.323 120.046 120.400 -0.051 0.000 2.217 6 K HA -0.091 4.228 4.320 -0.001 0.000 0.202 6 K C 1.918 178.473 176.600 -0.075 0.000 1.051 6 K CA 1.102 57.358 56.287 -0.052 0.000 0.952 6 K CB -0.279 32.196 32.500 -0.043 0.000 0.736 6 K HN 0.357 nan 8.250 nan 0.000 0.453 7 E N 0.635 120.774 120.200 -0.102 0.000 2.051 7 E HA -0.095 4.255 4.350 -0.001 0.000 0.189 7 E C 1.830 178.337 176.600 -0.156 0.000 0.979 7 E CA 0.797 57.115 56.400 -0.137 0.000 0.803 7 E CB 0.105 29.704 29.700 -0.169 0.000 0.761 7 E HN 0.272 nan 8.360 nan 0.000 0.451 8 K N 0.752 121.068 120.400 -0.140 0.000 2.097 8 K HA -0.094 4.225 4.320 -0.001 0.000 0.206 8 K C 2.357 178.895 176.600 -0.103 0.000 1.049 8 K CA 1.169 57.374 56.287 -0.136 0.000 0.933 8 K CB -0.239 32.199 32.500 -0.104 0.000 0.717 8 K HN -0.076 nan 8.250 nan 0.000 0.442 9 S N 1.040 116.694 115.700 -0.076 0.000 2.356 9 S HA -0.157 4.313 4.470 -0.001 0.000 0.223 9 S C 2.198 176.772 174.600 -0.044 0.000 1.032 9 S CA 1.208 59.379 58.200 -0.047 0.000 1.005 9 S CB -0.270 62.908 63.200 -0.037 0.000 0.867 9 S HN 0.392 nan 8.310 nan 0.000 0.449 10 A N 0.927 123.709 122.820 -0.064 0.000 1.883 10 A HA -0.018 4.301 4.320 -0.001 0.000 0.217 10 A C 2.355 179.915 177.584 -0.041 0.000 1.186 10 A CA 1.937 53.943 52.037 -0.051 0.000 0.624 10 A CB -1.195 17.762 19.000 -0.073 0.000 0.822 10 A HN 0.457 nan 8.150 nan 0.000 0.444 11 V N 0.618 120.437 119.914 -0.158 0.000 2.223 11 V HA -0.286 3.834 4.120 -0.001 0.000 0.244 11 V C 3.054 179.153 176.094 0.009 0.000 1.045 11 V CA 2.714 64.841 62.300 -0.289 0.000 1.000 11 V CB -1.718 29.770 31.823 -0.559 0.000 0.635 11 V HN 0.830 nan 8.190 nan 0.000 0.445 12 T N -0.364 114.182 114.554 -0.014 0.000 2.699 12 T HA -0.246 4.104 4.350 -0.001 0.000 0.268 12 T C 1.928 176.711 174.700 0.138 0.000 1.036 12 T CA 1.819 63.971 62.100 0.087 0.000 1.147 12 T CB -0.743 68.140 68.868 0.025 0.000 0.862 12 T HN 0.518 nan 8.240 nan 0.000 0.446 13 A N 1.623 124.487 122.820 0.074 0.000 1.908 13 A HA 0.061 4.380 4.320 -0.001 0.000 0.218 13 A C 2.470 180.094 177.584 0.065 0.000 1.181 13 A CA 1.505 53.578 52.037 0.061 0.000 0.627 13 A CB -0.859 18.157 19.000 0.027 0.000 0.818 13 A HN 0.494 nan 8.150 nan 0.000 0.445 14 L N -1.462 119.809 121.223 0.080 0.000 2.068 14 L HA -0.090 4.250 4.340 -0.001 0.000 0.204 14 L C 2.267 179.179 176.870 0.070 0.000 1.076 14 L CA 1.580 56.390 54.840 -0.050 0.000 0.753 14 L CB -0.911 41.150 42.059 0.003 0.000 0.910 14 L HN 0.782 nan 8.230 nan 0.000 0.439 15 W N 0.926 122.275 121.300 0.082 0.000 2.387 15 W HA -0.167 4.492 4.660 -0.001 0.000 0.272 15 W C 1.788 178.364 176.519 0.096 0.000 1.224 15 W CA 1.121 58.541 57.345 0.126 0.000 1.210 15 W CB -0.073 29.485 29.460 0.162 0.000 1.125 15 W HN 0.301 nan 8.180 nan 0.000 0.572 16 G N 0.451 109.352 108.800 0.168 0.000 2.421 16 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.217 16 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.217 16 G C 1.412 176.334 174.900 0.037 0.000 1.143 16 G CA 0.449 45.598 45.100 0.081 0.000 0.784 16 G HN 0.241 nan 8.290 nan 0.000 0.541 17 K N 0.338 120.790 120.400 0.087 0.000 2.487 17 K HA 0.208 4.528 4.320 -0.001 0.000 0.192 17 K C 0.171 176.881 176.600 0.183 0.000 1.027 17 K CA -0.293 56.093 56.287 0.164 0.000 1.054 17 K CB 0.659 33.348 32.500 0.315 0.000 0.824 17 K HN 0.116 nan 8.250 nan 0.000 0.510 18 V N 3.046 122.990 119.914 0.051 0.000 2.585 18 V HA -0.056 4.063 4.120 -0.001 0.000 0.296 18 V C 0.536 176.499 176.094 -0.218 0.000 1.035 18 V CA -0.401 61.822 62.300 -0.127 0.000 1.084 18 V CB 0.612 32.094 31.823 -0.569 0.000 0.953 18 V HN 0.299 nan 8.190 nan 0.000 0.483 19 N N 4.432 122.988 118.700 -0.240 0.000 2.482 19 N HA 0.090 4.829 4.740 -0.001 0.000 0.242 19 N C 0.819 176.199 175.510 -0.217 0.000 1.100 19 N CA -0.016 52.918 53.050 -0.192 0.000 0.946 19 N CB 1.489 39.881 38.487 -0.159 0.000 1.227 19 N HN 0.445 nan 8.380 nan 0.000 0.508 20 V N 2.471 122.275 119.914 -0.183 0.000 2.469 20 V HA -0.187 3.932 4.120 -0.001 0.000 0.251 20 V C 1.401 177.438 176.094 -0.095 0.000 1.064 20 V CA 1.517 63.726 62.300 -0.151 0.000 1.066 20 V CB -0.194 31.569 31.823 -0.100 0.000 0.667 20 V HN 0.590 nan 8.190 nan 0.000 0.461 21 D N -0.937 119.417 120.400 -0.078 0.000 2.323 21 D HA -0.044 4.595 4.640 -0.001 0.000 0.209 21 D C 1.961 178.230 176.300 -0.051 0.000 0.973 21 D CA 0.593 54.564 54.000 -0.048 0.000 0.874 21 D CB 0.512 41.290 40.800 -0.036 0.000 0.930 21 D HN 0.570 nan 8.370 nan 0.000 0.521 22 E N 0.202 120.353 120.200 -0.082 0.000 2.067 22 E HA -0.033 4.316 4.350 -0.001 0.000 0.194 22 E C 2.284 178.817 176.600 -0.113 0.000 0.950 22 E CA 0.026 56.384 56.400 -0.070 0.000 0.872 22 E CB 0.355 30.028 29.700 -0.045 0.000 0.877 22 E HN -0.162 nan 8.360 nan 0.000 0.470 23 V N 1.436 121.199 119.914 -0.252 0.000 2.257 23 V HA -0.359 3.760 4.120 -0.001 0.000 0.257 23 V C 2.354 178.351 176.094 -0.161 0.000 1.077 23 V CA 2.320 64.429 62.300 -0.317 0.000 1.063 23 V CB -1.371 30.199 31.823 -0.422 0.000 0.664 23 V HN 0.542 nan 8.190 nan 0.000 0.450 24 G N -0.405 108.330 108.800 -0.108 0.000 2.446 24 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.217 24 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.217 24 G C 1.584 176.481 174.900 -0.005 0.000 1.168 24 G CA 1.063 46.144 45.100 -0.031 0.000 0.771 24 G HN 0.674 nan 8.290 nan 0.000 0.551 25 G N 0.113 108.910 108.800 -0.005 0.000 2.422 25 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.218 25 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.218 25 G C 1.611 176.513 174.900 0.003 0.000 1.140 25 G CA 1.004 46.114 45.100 0.016 0.000 0.775 25 G HN 0.518 nan 8.290 nan 0.000 0.545 26 E N 0.243 120.438 120.200 -0.007 0.000 2.106 26 E HA 0.015 4.365 4.350 -0.001 0.000 0.192 26 E C 2.900 179.495 176.600 -0.008 0.000 0.984 26 E CA 0.674 57.078 56.400 0.006 0.000 0.806 26 E CB -0.090 29.637 29.700 0.044 0.000 0.750 26 E HN 0.403 nan 8.360 nan 0.000 0.458 27 A N 1.048 123.854 122.820 -0.024 0.000 1.855 27 A HA -0.159 4.161 4.320 -0.001 0.000 0.215 27 A C 2.130 179.711 177.584 -0.006 0.000 1.191 27 A CA 1.014 53.039 52.037 -0.020 0.000 0.613 27 A CB -0.575 18.401 19.000 -0.040 0.000 0.829 27 A HN 0.251 nan 8.150 nan 0.000 0.442 28 L N 0.189 121.410 121.223 -0.004 0.000 2.083 28 L HA 0.001 4.340 4.340 -0.001 0.000 0.209 28 L C 2.336 179.155 176.870 -0.085 0.000 1.083 28 L CA 2.281 57.101 54.840 -0.034 0.000 0.752 28 L CB -1.010 41.037 42.059 -0.019 0.000 0.899 28 L HN 0.300 nan 8.230 nan 0.000 0.433 29 G N -0.924 107.842 108.800 -0.055 0.000 2.404 29 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.215 29 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.215 29 G C 1.782 176.641 174.900 -0.069 0.000 1.174 29 G CA 0.653 45.715 45.100 -0.063 0.000 0.780 29 G HN 0.366 nan 8.290 nan 0.000 0.537 30 R N -0.613 119.855 120.500 -0.053 0.000 2.120 30 R HA 0.029 4.369 4.340 -0.001 0.000 0.234 30 R C 2.475 178.729 176.300 -0.076 0.000 1.123 30 R CA 0.934 56.993 56.100 -0.069 0.000 0.975 30 R CB -0.347 29.922 30.300 -0.051 0.000 0.866 30 R HN 0.397 nan 8.270 nan 0.000 0.446 31 L N 0.796 122.007 121.223 -0.021 0.000 2.027 31 L HA -0.133 4.206 4.340 -0.001 0.000 0.206 31 L C 1.832 178.679 176.870 -0.038 0.000 1.074 31 L CA 1.643 56.520 54.840 0.061 0.000 0.745 31 L CB -0.187 41.910 42.059 0.062 0.000 0.898 31 L HN 0.101 nan 8.230 nan 0.000 0.433 32 L N -1.652 119.511 121.223 -0.101 0.000 2.141 32 L HA -0.158 4.182 4.340 -0.001 0.000 0.209 32 L C 2.319 179.112 176.870 -0.128 0.000 1.094 32 L CA 0.631 55.398 54.840 -0.122 0.000 0.763 32 L CB -0.592 41.377 42.059 -0.151 0.000 0.908 32 L HN 0.135 nan 8.230 nan 0.000 0.437 33 V N -1.025 118.808 119.914 -0.135 0.000 2.302 33 V HA -0.161 3.958 4.120 -0.001 0.000 0.243 33 V C 2.292 178.253 176.094 -0.222 0.000 1.036 33 V CA 1.269 63.484 62.300 -0.141 0.000 1.020 33 V CB 0.140 31.892 31.823 -0.118 0.000 0.657 33 V HN 0.153 nan 8.190 nan 0.000 0.453 34 V N -1.364 118.346 119.914 -0.340 0.000 2.548 34 V HA -0.128 3.992 4.120 -0.001 0.000 0.249 34 V C 0.742 176.314 176.094 -0.871 0.000 1.055 34 V CA 1.313 63.245 62.300 -0.614 0.000 1.065 34 V CB -0.628 30.711 31.823 -0.807 0.000 0.681 34 V HN 0.613 nan 8.190 nan 0.000 0.462 35 Y N -0.872 119.208 120.300 -0.366 0.000 2.837 35 Y HA 0.402 4.951 4.550 -0.001 0.000 0.356 35 Y C -1.781 173.633 175.900 -0.811 0.000 1.035 35 Y CA -3.066 54.528 58.100 -0.844 0.000 1.165 35 Y CB 0.365 38.171 38.460 -1.090 0.000 1.147 35 Y HN 0.149 nan 8.280 nan 0.000 0.628 36 P HA -0.245 nan 4.420 nan 0.000 0.218 36 P C 1.338 178.659 177.300 0.034 0.000 1.152 36 P CA 2.156 65.211 63.100 -0.074 0.000 0.857 36 P CB -0.059 31.671 31.700 0.049 0.000 0.787 37 W N -0.093 121.288 121.300 0.135 0.000 2.421 37 W HA -0.124 4.535 4.660 -0.001 0.000 0.270 37 W C 1.583 178.215 176.519 0.187 0.000 1.233 37 W CA 1.547 58.965 57.345 0.121 0.000 1.226 37 W CB -2.558 26.968 29.460 0.110 0.000 1.121 37 W HN -0.052 nan 8.180 nan 0.000 0.579 38 T N -1.573 112.928 114.554 -0.089 0.000 3.007 38 T HA -0.169 4.180 4.350 -0.001 0.000 0.270 38 T C 1.519 176.452 174.700 0.388 0.000 1.107 38 T CA 1.492 63.731 62.100 0.233 0.000 1.118 38 T CB -0.537 68.354 68.868 0.038 0.000 0.889 38 T HN 0.480 nan 8.240 nan 0.000 0.506 39 Q N 0.956 120.876 119.800 0.200 0.000 2.291 39 Q HA -0.052 4.288 4.340 -0.001 0.000 0.205 39 Q C 2.463 178.566 176.000 0.171 0.000 0.970 39 Q CA 1.051 56.974 55.803 0.200 0.000 0.876 39 Q CB -0.291 28.502 28.738 0.091 0.000 0.935 39 Q HN 0.723 nan 8.270 nan 0.000 0.455 40 R N 0.072 120.612 120.500 0.068 0.000 2.241 40 R HA -0.126 4.213 4.340 -0.001 0.000 0.224 40 R C 0.994 177.120 176.300 -0.290 0.000 1.101 40 R CA 1.189 57.209 56.100 -0.133 0.000 0.995 40 R CB -0.153 30.000 30.300 -0.245 0.000 0.870 40 R HN 0.179 nan 8.270 nan 0.000 0.463 41 F N -0.637 119.297 119.950 -0.027 0.000 2.698 41 F HA 0.204 4.730 4.527 -0.001 0.000 0.295 41 F C 0.294 175.666 175.800 -0.713 0.000 1.124 41 F CA 0.114 57.902 58.000 -0.354 0.000 1.426 41 F CB 0.516 39.229 39.000 -0.478 0.000 1.120 41 F HN -0.074 nan 8.300 nan 0.000 0.583 42 F N -0.641 119.249 119.950 -0.100 0.000 2.818 42 F HA 0.265 4.791 4.527 -0.001 0.000 0.369 42 F C 1.147 176.871 175.800 -0.127 0.000 1.327 42 F CA -0.777 56.998 58.000 -0.376 0.000 1.211 42 F CB -0.513 37.993 39.000 -0.822 0.000 1.036 42 F HN -0.123 nan 8.300 nan 0.000 0.510 43 E N 0.324 120.575 120.200 0.084 0.000 2.150 43 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 43 E C 2.242 178.938 176.600 0.160 0.000 0.985 43 E CA 1.502 57.964 56.400 0.103 0.000 0.814 43 E CB 0.050 29.776 29.700 0.045 0.000 0.752 43 E HN 0.395 nan 8.360 nan 0.000 0.466 44 S N -0.109 115.711 115.700 0.201 0.000 2.515 44 S HA -0.053 4.416 4.470 -0.001 0.000 0.231 44 S C 1.467 176.280 174.600 0.355 0.000 0.987 44 S CA 0.318 58.659 58.200 0.235 0.000 0.936 44 S CB -0.429 62.898 63.200 0.212 0.000 0.766 44 S HN 0.244 nan 8.310 nan 0.000 0.528 45 F N 2.181 122.187 119.950 0.093 0.000 2.802 45 F HA 0.292 4.818 4.527 -0.001 0.000 0.300 45 F C 1.909 177.743 175.800 0.057 0.000 1.168 45 F CA 0.171 58.223 58.000 0.086 0.000 1.433 45 F CB -0.033 39.041 39.000 0.124 0.000 1.115 45 F HN 0.607 nan 8.300 nan 0.000 0.582 46 G N 0.425 109.355 108.800 0.217 0.000 2.445 46 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.212 46 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.212 46 G C -1.284 173.682 174.900 0.110 0.000 1.217 46 G CA -0.563 44.611 45.100 0.123 0.000 1.002 46 G HN 0.115 nan 8.290 nan 0.000 0.574 47 D N 0.868 121.314 120.400 0.078 0.000 2.325 47 D HA 0.550 5.189 4.640 -0.001 0.000 0.251 47 D C 1.149 177.486 176.300 0.061 0.000 1.196 47 D CA 0.003 54.039 54.000 0.060 0.000 0.866 47 D CB 0.325 41.149 40.800 0.040 0.000 1.101 47 D HN 0.457 nan 8.370 nan 0.000 0.476 48 L N 3.136 124.394 121.223 0.057 0.000 3.218 48 L HA 0.142 4.481 4.340 -0.001 0.000 0.279 48 L C 1.856 178.741 176.870 0.026 0.000 1.287 48 L CA -0.266 54.599 54.840 0.043 0.000 1.024 48 L CB 0.127 42.215 42.059 0.049 0.000 1.409 48 L HN 0.385 nan 8.230 nan 0.000 0.580 49 S N -0.989 114.726 115.700 0.025 0.000 2.368 49 S HA -0.097 4.373 4.470 -0.001 0.000 0.225 49 S C 1.118 175.722 174.600 0.007 0.000 1.030 49 S CA 1.275 59.485 58.200 0.017 0.000 0.999 49 S CB -0.326 62.884 63.200 0.017 0.000 0.844 49 S HN 0.537 nan 8.310 nan 0.000 0.459 50 T N -2.350 112.206 114.554 0.003 0.000 2.901 50 T HA 0.614 4.964 4.350 -0.001 0.000 0.293 50 T C -2.695 171.998 174.700 -0.012 0.000 1.084 50 T CA -1.890 60.207 62.100 -0.006 0.000 1.008 50 T CB 1.657 70.523 68.868 -0.005 0.000 1.170 50 T HN -0.140 nan 8.240 nan 0.000 0.509 51 P HA -0.019 nan 4.420 nan 0.000 0.215 51 P C 1.066 178.354 177.300 -0.021 0.000 1.153 51 P CA 0.937 64.019 63.100 -0.030 0.000 0.853 51 P CB 0.062 31.738 31.700 -0.039 0.000 0.788 52 D N -1.047 119.343 120.400 -0.016 0.000 2.219 52 D HA -0.063 4.577 4.640 -0.001 0.000 0.205 52 D C 1.894 178.191 176.300 -0.004 0.000 0.970 52 D CA 1.207 55.200 54.000 -0.011 0.000 0.851 52 D CB -0.220 40.574 40.800 -0.010 0.000 0.943 52 D HN 0.059 nan 8.370 nan 0.000 0.488 53 A N 0.235 123.055 122.820 -0.001 0.000 1.970 53 A HA -0.051 4.269 4.320 -0.001 0.000 0.216 53 A C 2.468 180.061 177.584 0.014 0.000 1.170 53 A CA 0.656 52.698 52.037 0.009 0.000 0.645 53 A CB -0.347 18.661 19.000 0.012 0.000 0.816 53 A HN 0.114 nan 8.150 nan 0.000 0.447 54 V N 0.041 119.959 119.914 0.006 0.000 2.323 54 V HA -0.208 3.911 4.120 -0.001 0.000 0.244 54 V C 2.550 178.647 176.094 0.005 0.000 1.041 54 V CA 1.805 64.108 62.300 0.006 0.000 1.025 54 V CB -0.593 31.219 31.823 -0.018 0.000 0.656 54 V HN 0.483 nan 8.190 nan 0.000 0.451 55 M N 0.494 120.091 119.600 -0.005 0.000 2.374 55 M HA 0.028 4.508 4.480 -0.001 0.000 0.264 55 M C 2.017 178.320 176.300 0.005 0.000 1.067 55 M CA 1.605 56.903 55.300 -0.003 0.000 1.103 55 M CB -1.453 31.142 32.600 -0.010 0.000 1.402 55 M HN 0.429 nan 8.290 nan 0.000 0.444 56 G N -0.125 108.679 108.800 0.006 0.000 3.088 56 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.217 56 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.217 56 G C 0.618 175.526 174.900 0.013 0.000 1.159 56 G CA -0.267 44.837 45.100 0.006 0.000 0.760 56 G HN 0.351 nan 8.290 nan 0.000 0.550 57 N N 1.677 120.392 118.700 0.024 0.000 2.438 57 N HA 0.077 4.816 4.740 -0.001 0.000 0.267 57 N C -1.125 174.400 175.510 0.025 0.000 1.222 57 N CA -1.353 51.718 53.050 0.035 0.000 0.930 57 N CB 2.077 40.608 38.487 0.074 0.000 1.083 57 N HN 0.012 nan 8.380 nan 0.000 0.476 58 P HA -0.124 nan 4.420 nan 0.000 0.220 58 P C 0.841 178.117 177.300 -0.040 0.000 1.148 58 P CA 1.048 64.139 63.100 -0.015 0.000 0.803 58 P CB 0.499 32.184 31.700 -0.025 0.000 0.782 59 K N -0.149 120.190 120.400 -0.101 0.000 2.097 59 K HA -0.020 4.299 4.320 -0.001 0.000 0.205 59 K C 2.156 178.715 176.600 -0.069 0.000 1.050 59 K CA 0.772 56.877 56.287 -0.303 0.000 0.938 59 K CB -1.008 31.067 32.500 -0.708 0.000 0.718 59 K HN 0.101 nan 8.250 nan 0.000 0.442 60 V N 2.043 122.049 119.914 0.153 0.000 2.307 60 V HA -0.234 3.886 4.120 -0.001 0.000 0.245 60 V C 2.230 178.420 176.094 0.160 0.000 1.045 60 V CA 1.666 64.118 62.300 0.254 0.000 1.024 60 V CB -0.363 31.543 31.823 0.138 0.000 0.651 60 V HN 0.327 nan 8.190 nan 0.000 0.449 61 K N 0.515 120.966 120.400 0.085 0.000 2.032 61 K HA -0.176 4.143 4.320 -0.001 0.000 0.209 61 K C 2.307 178.951 176.600 0.072 0.000 1.048 61 K CA 1.633 57.954 56.287 0.057 0.000 0.927 61 K CB -0.481 32.035 32.500 0.027 0.000 0.712 61 K HN 0.472 nan 8.250 nan 0.000 0.441 62 A N 1.136 124.000 122.820 0.073 0.000 1.877 62 A HA -0.215 4.105 4.320 -0.001 0.000 0.216 62 A C 1.990 179.669 177.584 0.159 0.000 1.186 62 A CA 1.743 53.828 52.037 0.080 0.000 0.620 62 A CB -0.768 18.252 19.000 0.033 0.000 0.822 62 A HN 0.319 nan 8.150 nan 0.000 0.443 63 H N -0.322 118.830 119.070 0.137 0.000 2.387 63 H HA -0.005 4.550 4.556 -0.001 0.000 0.299 63 H C 2.219 177.661 175.328 0.190 0.000 1.090 63 H CA 1.419 57.608 56.048 0.235 0.000 1.332 63 H CB -0.547 29.500 29.762 0.475 0.000 1.386 63 H HN 0.382 nan 8.280 nan 0.000 0.516 64 G N 0.273 109.185 108.800 0.186 0.000 2.440 64 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.218 64 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.218 64 G C 1.739 176.675 174.900 0.061 0.000 1.154 64 G CA 0.864 46.022 45.100 0.097 0.000 0.767 64 G HN 0.366 nan 8.290 nan 0.000 0.552 65 K N -0.015 120.417 120.400 0.054 0.000 2.063 65 K HA -0.106 4.213 4.320 -0.001 0.000 0.208 65 K C 2.601 179.232 176.600 0.053 0.000 1.048 65 K CA 1.439 57.752 56.287 0.043 0.000 0.928 65 K CB -0.072 32.449 32.500 0.036 0.000 0.713 65 K HN 0.124 nan 8.250 nan 0.000 0.442 66 K N 0.136 120.548 120.400 0.021 0.000 2.002 66 K HA -0.108 4.212 4.320 -0.001 0.000 0.209 66 K C 1.870 178.497 176.600 0.044 0.000 1.048 66 K CA 1.107 57.394 56.287 0.000 0.000 0.930 66 K CB -0.301 32.134 32.500 -0.109 0.000 0.714 66 K HN -0.082 nan 8.250 nan 0.000 0.438 67 V N 0.941 120.872 119.914 0.028 0.000 2.282 67 V HA -0.252 3.868 4.120 -0.001 0.000 0.249 67 V C 2.137 178.421 176.094 0.316 0.000 1.057 67 V CA 1.691 64.086 62.300 0.158 0.000 1.032 67 V CB -0.418 31.504 31.823 0.164 0.000 0.645 67 V HN 0.256 nan 8.190 nan 0.000 0.447 68 L N 0.915 122.294 121.223 0.260 0.000 2.191 68 L HA -0.028 4.312 4.340 -0.001 0.000 0.212 68 L C 2.316 179.430 176.870 0.407 0.000 1.103 68 L CA 2.097 57.146 54.840 0.348 0.000 0.769 68 L CB -1.055 41.104 42.059 0.168 0.000 0.908 68 L HN 0.310 nan 8.230 nan 0.000 0.438 69 G N -1.444 107.513 108.800 0.261 0.000 2.408 69 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.217 69 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.217 69 G C 1.626 176.666 174.900 0.234 0.000 1.150 69 G CA 0.634 45.869 45.100 0.224 0.000 0.776 69 G HN 0.549 nan 8.290 nan 0.000 0.542 70 A N 0.282 123.244 122.820 0.237 0.000 1.933 70 A HA 0.132 4.451 4.320 -0.001 0.000 0.218 70 A C 2.148 179.879 177.584 0.244 0.000 1.175 70 A CA 1.167 53.326 52.037 0.204 0.000 0.628 70 A CB -0.512 18.639 19.000 0.252 0.000 0.814 70 A HN 0.295 nan 8.150 nan 0.000 0.444 71 F N 0.626 120.726 119.950 0.251 0.000 2.134 71 F HA -0.146 4.380 4.527 -0.001 0.000 0.299 71 F C 2.852 178.674 175.800 0.037 0.000 1.097 71 F CA 1.798 59.898 58.000 0.167 0.000 1.264 71 F CB -0.246 38.853 39.000 0.165 0.000 1.001 71 F HN 0.154 nan 8.300 nan 0.000 0.479 72 S N -0.465 115.463 115.700 0.380 0.000 2.370 72 S HA -0.246 4.223 4.470 -0.001 0.000 0.226 72 S C 1.766 176.430 174.600 0.106 0.000 1.033 72 S CA 1.542 59.910 58.200 0.280 0.000 1.011 72 S CB -0.436 63.060 63.200 0.493 0.000 0.852 72 S HN 0.379 nan 8.310 nan 0.000 0.457 73 D N 1.113 121.579 120.400 0.110 0.000 2.097 73 D HA -0.066 4.573 4.640 -0.001 0.000 0.195 73 D C 2.104 178.428 176.300 0.041 0.000 0.989 73 D CA 1.412 55.445 54.000 0.056 0.000 0.827 73 D CB -0.770 40.005 40.800 -0.043 0.000 0.966 73 D HN 0.395 nan 8.370 nan 0.000 0.456 74 G N 0.506 109.314 108.800 0.012 0.000 2.432 74 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.219 74 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.219 74 G C 1.879 176.787 174.900 0.014 0.000 1.135 74 G CA 0.285 45.439 45.100 0.091 0.000 0.767 74 G HN 0.331 nan 8.290 nan 0.000 0.550 75 L N 0.336 121.516 121.223 -0.070 0.000 2.131 75 L HA -0.057 4.282 4.340 -0.001 0.000 0.210 75 L C 3.243 180.022 176.870 -0.151 0.000 1.092 75 L CA 1.145 55.885 54.840 -0.166 0.000 0.759 75 L CB -0.305 41.563 42.059 -0.318 0.000 0.903 75 L HN 0.365 nan 8.230 nan 0.000 0.435 76 A N -1.289 121.425 122.820 -0.177 0.000 2.072 76 A HA -0.110 4.210 4.320 -0.001 0.000 0.216 76 A C 0.795 178.061 177.584 -0.529 0.000 1.156 76 A CA 0.703 52.527 52.037 -0.355 0.000 0.701 76 A CB -0.461 18.265 19.000 -0.457 0.000 0.816 76 A HN 0.538 nan 8.150 nan 0.000 0.458 77 H N -0.881 118.147 119.070 -0.068 0.000 2.534 77 H HA 0.415 4.970 4.556 -0.001 0.000 0.250 77 H C 0.865 176.166 175.328 -0.044 0.000 1.256 77 H CA -0.372 55.637 56.048 -0.064 0.000 1.000 77 H CB 0.120 29.824 29.762 -0.096 0.000 1.801 77 H HN 0.231 nan 8.280 nan 0.000 0.569 78 L N 0.358 121.590 121.223 0.016 0.000 2.187 78 L HA -0.198 4.142 4.340 -0.001 0.000 0.213 78 L C 1.246 178.134 176.870 0.029 0.000 1.100 78 L CA 1.623 56.471 54.840 0.014 0.000 0.765 78 L CB -0.104 41.938 42.059 -0.030 0.000 0.904 78 L HN 0.565 nan 8.230 nan 0.000 0.437 79 D N -2.212 118.206 120.400 0.030 0.000 2.363 79 D HA -0.112 4.527 4.640 -0.001 0.000 0.220 79 D C 0.650 176.966 176.300 0.028 0.000 0.994 79 D CA 0.316 54.333 54.000 0.027 0.000 0.890 79 D CB -0.127 40.685 40.800 0.020 0.000 0.906 79 D HN 0.138 nan 8.370 nan 0.000 0.530 80 N N -0.212 118.514 118.700 0.043 0.000 2.732 80 N HA 0.124 4.863 4.740 -0.001 0.000 0.230 80 N C -0.040 175.480 175.510 0.017 0.000 1.487 80 N CA -0.177 52.882 53.050 0.014 0.000 0.765 80 N CB 0.074 38.557 38.487 -0.007 0.000 1.384 80 N HN 0.009 nan 8.380 nan 0.000 0.530 81 L N 0.165 121.424 121.223 0.060 0.000 2.131 81 L HA 0.086 4.425 4.340 -0.001 0.000 0.206 81 L C 2.390 179.364 176.870 0.173 0.000 1.087 81 L CA 0.652 55.591 54.840 0.166 0.000 0.767 81 L CB -0.154 42.027 42.059 0.202 0.000 0.917 81 L HN 0.353 nan 8.230 nan 0.000 0.441 82 K N 0.714 121.133 120.400 0.032 0.000 2.032 82 K HA -0.171 4.149 4.320 -0.001 0.000 0.209 82 K C 1.994 178.527 176.600 -0.112 0.000 1.048 82 K CA 1.741 57.970 56.287 -0.098 0.000 0.927 82 K CB -0.345 32.011 32.500 -0.239 0.000 0.712 82 K HN 0.382 nan 8.250 nan 0.000 0.441 83 G N -0.332 108.403 108.800 -0.108 0.000 2.421 83 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.217 83 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.217 83 G C 1.414 176.226 174.900 -0.147 0.000 1.143 83 G CA 1.077 46.107 45.100 -0.117 0.000 0.784 83 G HN 0.312 nan 8.290 nan 0.000 0.541 84 T N 0.500 114.930 114.554 -0.206 0.000 2.904 84 T HA 0.019 4.368 4.350 -0.001 0.000 0.267 84 T C 1.447 175.849 174.700 -0.496 0.000 1.059 84 T CA 0.624 62.473 62.100 -0.418 0.000 1.137 84 T CB -0.217 68.324 68.868 -0.544 0.000 0.879 84 T HN 0.293 nan 8.240 nan 0.000 0.467 85 F N 0.392 120.292 119.950 -0.085 0.000 2.653 85 F HA 0.507 5.034 4.527 -0.001 0.000 0.304 85 F C 2.035 177.830 175.800 -0.008 0.000 1.092 85 F CA -0.567 57.390 58.000 -0.072 0.000 1.279 85 F CB -0.190 38.741 39.000 -0.114 0.000 1.044 85 F HN 0.052 nan 8.300 nan 0.000 0.564 86 A N 0.251 123.169 122.820 0.163 0.000 1.903 86 A HA -0.239 4.081 4.320 -0.001 0.000 0.219 86 A C 2.266 179.896 177.584 0.077 0.000 1.191 86 A CA 2.725 54.891 52.037 0.216 0.000 0.638 86 A CB -1.153 17.918 19.000 0.118 0.000 0.823 86 A HN 0.327 nan 8.150 nan 0.000 0.451 87 T N 0.053 114.623 114.554 0.027 0.000 2.812 87 T HA -0.002 4.348 4.350 -0.001 0.000 0.264 87 T C 1.818 176.529 174.700 0.018 0.000 1.042 87 T CA 1.276 63.377 62.100 0.002 0.000 1.140 87 T CB -0.301 68.558 68.868 -0.016 0.000 0.870 87 T HN 0.341 nan 8.240 nan 0.000 0.445 88 L N 0.772 122.035 121.223 0.068 0.000 2.093 88 L HA -0.069 4.270 4.340 -0.001 0.000 0.208 88 L C 2.898 179.835 176.870 0.112 0.000 1.085 88 L CA 0.841 55.766 54.840 0.142 0.000 0.755 88 L CB -0.481 41.709 42.059 0.218 0.000 0.904 88 L HN 0.282 nan 8.230 nan 0.000 0.435 89 S N -0.198 115.491 115.700 -0.017 0.000 2.356 89 S HA -0.240 4.229 4.470 -0.001 0.000 0.223 89 S C 1.857 176.331 174.600 -0.210 0.000 1.032 89 S CA 1.556 59.639 58.200 -0.195 0.000 1.005 89 S CB -0.088 62.887 63.200 -0.374 0.000 0.867 89 S HN 0.394 nan 8.310 nan 0.000 0.449 90 E N 0.039 120.137 120.200 -0.171 0.000 2.085 90 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 90 E C 2.031 178.544 176.600 -0.145 0.000 0.994 90 E CA 1.390 57.690 56.400 -0.167 0.000 0.801 90 E CB -0.252 29.385 29.700 -0.105 0.000 0.743 90 E HN 0.427 nan 8.360 nan 0.000 0.453 91 L N 0.322 121.490 121.223 -0.093 0.000 1.976 91 L HA -0.200 4.139 4.340 -0.001 0.000 0.209 91 L C 1.925 178.687 176.870 -0.181 0.000 1.071 91 L CA 2.108 56.867 54.840 -0.135 0.000 0.746 91 L CB -0.519 41.454 42.059 -0.143 0.000 0.890 91 L HN 0.114 nan 8.230 nan 0.000 0.432 92 H N -1.819 117.182 119.070 -0.116 0.000 2.423 92 H HA -0.068 4.488 4.556 -0.001 0.000 0.297 92 H C 2.189 177.481 175.328 -0.059 0.000 1.075 92 H CA 1.676 57.696 56.048 -0.047 0.000 1.342 92 H CB -0.404 29.368 29.762 0.018 0.000 1.395 92 H HN 0.417 nan 8.280 nan 0.000 0.530 93 C N -0.019 119.206 119.300 -0.125 0.000 2.631 93 C HA -0.039 4.421 4.460 -0.001 0.000 0.283 93 C C 2.256 177.015 174.990 -0.385 0.000 1.295 93 C CA 0.592 59.322 59.018 -0.480 0.000 1.697 93 C CB -0.150 27.009 27.740 -0.967 0.000 2.128 93 C HN 0.601 nan 8.230 nan 0.000 0.503 94 D N 0.410 120.602 120.400 -0.347 0.000 2.194 94 D HA -0.063 4.576 4.640 -0.001 0.000 0.204 94 D C 2.130 178.152 176.300 -0.462 0.000 0.964 94 D CA 1.043 54.861 54.000 -0.303 0.000 0.846 94 D CB -0.258 40.438 40.800 -0.173 0.000 0.962 94 D HN 0.503 nan 8.370 nan 0.000 0.490 95 K N -0.053 120.120 120.400 -0.378 0.000 2.172 95 K HA 0.159 4.478 4.320 -0.001 0.000 0.203 95 K C 2.155 178.576 176.600 -0.298 0.000 1.040 95 K CA 0.081 56.194 56.287 -0.291 0.000 0.974 95 K CB 0.299 32.704 32.500 -0.158 0.000 0.857 95 K HN 0.013 nan 8.250 nan 0.000 0.464 96 L N -0.199 120.892 121.223 -0.220 0.000 2.307 96 L HA 0.016 4.356 4.340 -0.001 0.000 0.211 96 L C -0.033 176.951 176.870 0.190 0.000 1.099 96 L CA 0.362 55.203 54.840 0.002 0.000 0.816 96 L CB -0.175 41.860 42.059 -0.040 0.000 0.952 96 L HN 0.346 nan 8.230 nan 0.000 0.455 97 H N -1.249 117.939 119.070 0.195 0.000 2.839 97 H HA -0.105 4.450 4.556 -0.001 0.000 0.298 97 H C -0.157 175.358 175.328 0.312 0.000 1.224 97 H CA 0.114 56.326 56.048 0.273 0.000 1.144 97 H CB -2.158 27.735 29.762 0.218 0.000 1.372 97 H HN 0.062 nan 8.280 nan 0.000 0.408 98 V N 1.403 121.489 119.914 0.286 0.000 2.555 98 V HA -0.005 4.114 4.120 -0.001 0.000 0.286 98 V C 1.288 177.394 176.094 0.021 0.000 1.044 98 V CA -0.105 62.223 62.300 0.046 0.000 1.026 98 V CB 1.621 33.362 31.823 -0.137 0.000 0.981 98 V HN 0.310 nan 8.190 nan 0.000 0.480 99 D N 6.615 126.975 120.400 -0.066 0.000 2.425 99 D HA 0.080 4.719 4.640 -0.001 0.000 0.247 99 D C -1.585 174.393 176.300 -0.537 0.000 1.147 99 D CA -1.359 52.500 54.000 -0.235 0.000 0.879 99 D CB 2.034 42.753 40.800 -0.136 0.000 1.179 99 D HN 0.258 nan 8.370 nan 0.000 0.456 100 P HA -0.162 nan 4.420 nan 0.000 0.218 100 P C 0.935 177.963 177.300 -0.453 0.000 1.146 100 P CA 0.937 63.640 63.100 -0.661 0.000 0.813 100 P CB 0.275 31.899 31.700 -0.126 0.000 0.778 101 E N 0.042 120.074 120.200 -0.280 0.000 2.204 101 E HA -0.179 4.170 4.350 -0.001 0.000 0.195 101 E C 1.635 178.158 176.600 -0.128 0.000 0.990 101 E CA 1.260 57.575 56.400 -0.141 0.000 0.821 101 E CB -0.926 28.718 29.700 -0.093 0.000 0.750 101 E HN 0.169 nan 8.360 nan 0.000 0.477 102 N N -0.435 118.138 118.700 -0.210 0.000 2.396 102 N HA -0.091 4.648 4.740 -0.001 0.000 0.180 102 N C 1.015 176.520 175.510 -0.007 0.000 1.028 102 N CA 0.672 53.658 53.050 -0.106 0.000 0.893 102 N CB -0.141 38.310 38.487 -0.059 0.000 0.967 102 N HN 0.236 nan 8.380 nan 0.000 0.440 103 F N 1.465 121.408 119.950 -0.010 0.000 2.206 103 F HA 0.092 4.619 4.527 -0.001 0.000 0.298 103 F C 2.423 178.222 175.800 -0.002 0.000 1.090 103 F CA 0.321 58.301 58.000 -0.034 0.000 1.323 103 F CB -0.654 38.300 39.000 -0.076 0.000 1.028 103 F HN -0.099 nan 8.300 nan 0.000 0.492 104 R N 0.255 120.849 120.500 0.157 0.000 2.075 104 R HA -0.081 4.259 4.340 -0.001 0.000 0.232 104 R C 2.255 178.589 176.300 0.057 0.000 1.126 104 R CA 1.080 57.239 56.100 0.097 0.000 0.963 104 R CB -0.585 29.745 30.300 0.050 0.000 0.858 104 R HN 0.258 nan 8.270 nan 0.000 0.435 105 L N 0.151 121.362 121.223 -0.020 0.000 2.046 105 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 105 L C 2.259 179.123 176.870 -0.010 0.000 1.077 105 L CA 0.699 55.462 54.840 -0.128 0.000 0.747 105 L CB -0.459 41.346 42.059 -0.425 0.000 0.896 105 L HN 0.225 nan 8.230 nan 0.000 0.432 106 L N 0.377 121.637 121.223 0.061 0.000 2.093 106 L HA -0.037 4.302 4.340 -0.001 0.000 0.208 106 L C 2.359 179.306 176.870 0.129 0.000 1.085 106 L CA 2.013 56.923 54.840 0.116 0.000 0.755 106 L CB -1.137 41.026 42.059 0.172 0.000 0.904 106 L HN 0.116 nan 8.230 nan 0.000 0.435 107 G N -0.677 108.228 108.800 0.174 0.000 2.418 107 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.217 107 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.217 107 G C 1.459 176.428 174.900 0.115 0.000 1.158 107 G CA 0.797 46.014 45.100 0.194 0.000 0.771 107 G HN 0.442 nan 8.290 nan 0.000 0.545 108 N N 0.248 119.012 118.700 0.107 0.000 2.188 108 N HA -0.070 4.670 4.740 -0.001 0.000 0.184 108 N C 2.321 177.883 175.510 0.088 0.000 1.018 108 N CA 0.840 53.952 53.050 0.103 0.000 0.858 108 N CB -0.351 38.198 38.487 0.102 0.000 0.989 108 N HN 0.183 nan 8.380 nan 0.000 0.426 109 V N 1.468 121.437 119.914 0.092 0.000 2.427 109 V HA -0.161 3.959 4.120 -0.001 0.000 0.248 109 V C 2.327 178.426 176.094 0.009 0.000 1.051 109 V CA 0.911 63.256 62.300 0.076 0.000 1.048 109 V CB -0.469 31.420 31.823 0.110 0.000 0.666 109 V HN 0.205 nan 8.190 nan 0.000 0.456 110 L N 0.098 121.310 121.223 -0.019 0.000 2.046 110 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 110 L C 2.344 179.150 176.870 -0.107 0.000 1.077 110 L CA 1.873 56.651 54.840 -0.103 0.000 0.747 110 L CB -0.678 41.243 42.059 -0.230 0.000 0.896 110 L HN 0.131 nan 8.230 nan 0.000 0.432 111 V N -1.118 118.776 119.914 -0.033 0.000 2.343 111 V HA -0.346 3.774 4.120 -0.001 0.000 0.247 111 V C 2.676 178.693 176.094 -0.127 0.000 1.051 111 V CA 1.867 64.160 62.300 -0.013 0.000 1.036 111 V CB -0.784 31.137 31.823 0.163 0.000 0.654 111 V HN 0.642 nan 8.190 nan 0.000 0.451 112 C N -0.668 118.605 119.300 -0.046 0.000 2.429 112 C HA -0.108 4.351 4.460 -0.001 0.000 0.277 112 C C 2.740 177.683 174.990 -0.079 0.000 1.262 112 C CA 0.924 59.912 59.018 -0.050 0.000 1.733 112 C CB -0.812 26.922 27.740 -0.011 0.000 2.010 112 C HN 0.453 nan 8.230 nan 0.000 0.483 113 V N 1.036 120.909 119.914 -0.068 0.000 2.343 113 V HA -0.218 3.901 4.120 -0.001 0.000 0.247 113 V C 2.300 178.359 176.094 -0.058 0.000 1.051 113 V CA 1.827 64.126 62.300 -0.002 0.000 1.036 113 V CB -0.636 31.157 31.823 -0.049 0.000 0.654 113 V HN 0.554 nan 8.190 nan 0.000 0.451 114 L N 0.132 121.199 121.223 -0.260 0.000 2.046 114 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 114 L C 2.756 179.352 176.870 -0.457 0.000 1.077 114 L CA 1.523 56.168 54.840 -0.326 0.000 0.747 114 L CB -0.867 40.855 42.059 -0.562 0.000 0.896 114 L HN 0.354 nan 8.230 nan 0.000 0.432 115 A N -0.927 121.421 122.820 -0.786 0.000 1.902 115 A HA -0.280 4.039 4.320 -0.001 0.000 0.217 115 A C 2.254 179.807 177.584 -0.052 0.000 1.181 115 A CA 1.714 53.463 52.037 -0.479 0.000 0.623 115 A CB -0.994 17.879 19.000 -0.213 0.000 0.818 115 A HN 0.528 nan 8.150 nan 0.000 0.443 116 H N -1.918 117.073 119.070 -0.132 0.000 2.387 116 H HA -0.150 4.406 4.556 -0.001 0.000 0.299 116 H C 1.979 177.213 175.328 -0.157 0.000 1.090 116 H CA 1.587 57.574 56.048 -0.102 0.000 1.332 116 H CB -0.083 29.629 29.762 -0.084 0.000 1.386 116 H HN 0.672 nan 8.280 nan 0.000 0.516 117 H N -1.201 117.669 119.070 -0.334 0.000 2.436 117 H HA -0.064 4.491 4.556 -0.001 0.000 0.294 117 H C 1.358 176.316 175.328 -0.616 0.000 1.048 117 H CA 1.049 56.755 56.048 -0.570 0.000 1.353 117 H CB 0.163 29.495 29.762 -0.715 0.000 1.414 117 H HN 0.377 nan 8.280 nan 0.000 0.536 118 F N 0.041 119.975 119.950 -0.026 0.000 2.731 118 F HA 0.174 4.701 4.527 -0.001 0.000 0.298 118 F C 1.919 177.743 175.800 0.039 0.000 1.106 118 F CA 0.336 58.344 58.000 0.014 0.000 1.329 118 F CB 0.403 39.440 39.000 0.063 0.000 1.100 118 F HN 0.196 nan 8.300 nan 0.000 0.592 119 G N 1.569 110.458 108.800 0.148 0.000 2.634 119 G HA2 -0.403 3.557 3.960 -0.001 0.000 0.309 119 G HA3 -0.403 3.557 3.960 -0.001 0.000 0.309 119 G C 1.350 176.365 174.900 0.192 0.000 1.265 119 G CA 0.622 45.800 45.100 0.130 0.000 0.998 119 G HN 0.224 nan 8.290 nan 0.000 0.551 120 K N 0.852 121.335 120.400 0.140 0.000 2.127 120 K HA -0.155 4.165 4.320 -0.001 0.000 0.208 120 K C 2.188 178.881 176.600 0.154 0.000 1.047 120 K CA 1.811 58.175 56.287 0.129 0.000 0.927 120 K CB -0.334 32.218 32.500 0.087 0.000 0.716 120 K HN 0.692 nan 8.250 nan 0.000 0.450 121 E N 0.167 120.481 120.200 0.189 0.000 2.160 121 E HA -0.151 4.198 4.350 -0.001 0.000 0.195 121 E C 0.309 177.031 176.600 0.204 0.000 0.991 121 E CA 0.520 57.030 56.400 0.182 0.000 0.810 121 E CB -0.123 29.713 29.700 0.228 0.000 0.742 121 E HN 0.146 nan 8.360 nan 0.000 0.466 122 F N 2.737 122.745 119.950 0.098 0.000 2.661 122 F HA 0.014 4.540 4.527 -0.001 0.000 0.356 122 F C 0.613 176.454 175.800 0.068 0.000 1.244 122 F CA -0.253 57.792 58.000 0.075 0.000 1.290 122 F CB -0.379 38.687 39.000 0.111 0.000 1.677 122 F HN -0.228 nan 8.300 nan 0.000 0.649 123 T N 1.585 116.108 114.554 -0.052 0.000 2.766 123 T HA 0.193 4.542 4.350 -0.001 0.000 0.295 123 T C -1.571 173.028 174.700 -0.169 0.000 1.024 123 T CA -1.424 60.639 62.100 -0.062 0.000 1.018 123 T CB 1.071 69.916 68.868 -0.039 0.000 1.002 123 T HN 0.158 nan 8.240 nan 0.000 0.532 124 P HA -0.020 nan 4.420 nan 0.000 0.216 124 P C -1.467 175.763 177.300 -0.116 0.000 1.153 124 P CA 1.258 64.306 63.100 -0.085 0.000 0.858 124 P CB -1.218 30.465 31.700 -0.030 0.000 0.789 125 P HA -0.099 nan 4.420 nan 0.000 0.216 125 P C 1.631 178.852 177.300 -0.132 0.000 1.153 125 P CA 1.042 64.086 63.100 -0.093 0.000 0.848 125 P CB -0.489 31.169 31.700 -0.069 0.000 0.787 126 V N 0.133 119.935 119.914 -0.187 0.000 2.358 126 V HA -0.255 3.864 4.120 -0.001 0.000 0.246 126 V C 2.753 178.681 176.094 -0.277 0.000 1.047 126 V CA 1.907 64.081 62.300 -0.210 0.000 1.035 126 V CB -1.276 30.404 31.823 -0.238 0.000 0.658 126 V HN 0.201 nan 8.190 nan 0.000 0.452 127 Q N 0.150 119.625 119.800 -0.543 0.000 2.084 127 Q HA -0.208 4.131 4.340 -0.001 0.000 0.202 127 Q C 2.259 178.227 176.000 -0.053 0.000 0.978 127 Q CA 1.906 57.458 55.803 -0.419 0.000 0.844 127 Q CB -0.271 28.278 28.738 -0.315 0.000 0.898 127 Q HN 0.609 nan 8.270 nan 0.000 0.426 128 A N 0.950 123.725 122.820 -0.076 0.000 1.908 128 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 128 A C 2.292 179.858 177.584 -0.031 0.000 1.181 128 A CA 1.909 53.927 52.037 -0.032 0.000 0.627 128 A CB -1.000 17.971 19.000 -0.047 0.000 0.818 128 A HN 0.584 nan 8.150 nan 0.000 0.445 129 A N -1.915 120.861 122.820 -0.073 0.000 1.930 129 A HA -0.021 4.298 4.320 -0.001 0.000 0.217 129 A C 2.081 179.584 177.584 -0.136 0.000 1.175 129 A CA 1.454 53.410 52.037 -0.136 0.000 0.627 129 A CB -0.709 18.164 19.000 -0.212 0.000 0.815 129 A HN 0.561 nan 8.150 nan 0.000 0.443 130 Y N 0.289 120.576 120.300 -0.023 0.000 2.293 130 Y HA -0.165 4.384 4.550 -0.001 0.000 0.291 130 Y C 2.773 178.715 175.900 0.071 0.000 1.137 130 Y CA 1.621 59.752 58.100 0.051 0.000 1.202 130 Y CB -0.045 38.511 38.460 0.160 0.000 0.990 130 Y HN 0.322 nan 8.280 nan 0.000 0.537 131 Q N 0.268 120.188 119.800 0.199 0.000 2.124 131 Q HA -0.197 4.142 4.340 -0.001 0.000 0.202 131 Q C 2.045 178.101 176.000 0.093 0.000 0.977 131 Q CA 1.320 57.211 55.803 0.146 0.000 0.850 131 Q CB -0.249 28.552 28.738 0.105 0.000 0.901 131 Q HN 0.458 nan 8.270 nan 0.000 0.429 132 K N -0.076 120.350 120.400 0.043 0.000 2.057 132 K HA -0.080 4.239 4.320 -0.001 0.000 0.206 132 K C 2.190 178.798 176.600 0.013 0.000 1.050 132 K CA 0.937 57.229 56.287 0.009 0.000 0.935 132 K CB 0.045 32.521 32.500 -0.040 0.000 0.715 132 K HN -0.040 nan 8.250 nan 0.000 0.439 133 V N 1.001 120.921 119.914 0.009 0.000 2.261 133 V HA -0.236 3.883 4.120 -0.001 0.000 0.246 133 V C 2.259 178.410 176.094 0.095 0.000 1.047 133 V CA 1.971 64.282 62.300 0.019 0.000 1.015 133 V CB -0.551 31.259 31.823 -0.021 0.000 0.642 133 V HN 0.274 nan 8.190 nan 0.000 0.446 134 V N -0.705 119.329 119.914 0.200 0.000 2.594 134 V HA -0.108 4.011 4.120 -0.001 0.000 0.253 134 V C 2.409 178.572 176.094 0.115 0.000 1.069 134 V CA 1.799 64.251 62.300 0.254 0.000 1.082 134 V CB -1.328 30.679 31.823 0.307 0.000 0.680 134 V HN 0.385 nan 8.190 nan 0.000 0.469 135 A N 1.374 124.244 122.820 0.085 0.000 1.930 135 A HA 0.127 4.446 4.320 -0.001 0.000 0.217 135 A C 2.372 179.968 177.584 0.020 0.000 1.175 135 A CA 1.733 53.804 52.037 0.056 0.000 0.627 135 A CB -1.362 17.668 19.000 0.051 0.000 0.815 135 A HN 0.666 nan 8.150 nan 0.000 0.443 136 G N -0.629 108.171 108.800 0.001 0.000 2.402 136 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.216 136 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.216 136 G C 1.498 176.335 174.900 -0.105 0.000 1.162 136 G CA 1.137 46.222 45.100 -0.025 0.000 0.777 136 G HN 0.284 nan 8.290 nan 0.000 0.539 137 V N 1.554 121.348 119.914 -0.199 0.000 2.343 137 V HA -0.133 3.987 4.120 -0.001 0.000 0.247 137 V C 3.321 179.117 176.094 -0.496 0.000 1.051 137 V CA 2.024 64.009 62.300 -0.525 0.000 1.036 137 V CB -0.736 30.649 31.823 -0.729 0.000 0.654 137 V HN 0.468 nan 8.190 nan 0.000 0.451 138 A N 0.263 122.953 122.820 -0.216 0.000 1.902 138 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 138 A C 2.063 179.659 177.584 0.020 0.000 1.181 138 A CA 1.998 53.999 52.037 -0.060 0.000 0.623 138 A CB -0.613 18.448 19.000 0.101 0.000 0.818 138 A HN 0.592 nan 8.150 nan 0.000 0.443 139 N N 0.498 119.212 118.700 0.024 0.000 2.142 139 N HA -0.076 4.663 4.740 -0.001 0.000 0.186 139 N C 1.913 177.474 175.510 0.086 0.000 1.023 139 N CA 1.581 54.698 53.050 0.112 0.000 0.852 139 N CB -0.656 37.889 38.487 0.096 0.000 0.998 139 N HN 0.448 nan 8.380 nan 0.000 0.424 140 A N 1.441 124.241 122.820 -0.033 0.000 1.908 140 A HA -0.067 4.253 4.320 -0.001 0.000 0.218 140 A C 2.312 179.883 177.584 -0.021 0.000 1.181 140 A CA 0.912 52.951 52.037 0.003 0.000 0.627 140 A CB -0.749 18.225 19.000 -0.043 0.000 0.818 140 A HN 0.227 nan 8.150 nan 0.000 0.445 141 L N -1.162 119.863 121.223 -0.330 0.000 2.201 141 L HA -0.158 4.182 4.340 -0.001 0.000 0.212 141 L C 2.790 179.481 176.870 -0.298 0.000 1.105 141 L CA 1.173 55.696 54.840 -0.527 0.000 0.775 141 L CB -0.418 40.944 42.059 -1.163 0.000 0.913 141 L HN 0.493 nan 8.230 nan 0.000 0.440 142 A N -0.859 121.972 122.820 0.018 0.000 2.178 142 A HA -0.163 4.156 4.320 -0.001 0.000 0.211 142 A C 1.849 179.315 177.584 -0.197 0.000 1.157 142 A CA 0.692 52.874 52.037 0.242 0.000 0.780 142 A CB -0.685 18.616 19.000 0.501 0.000 0.828 142 A HN 0.668 nan 8.150 nan 0.000 0.476 143 H N -0.123 118.828 119.070 -0.197 0.000 2.496 143 H HA -0.101 4.454 4.556 -0.001 0.000 0.296 143 H C 1.418 176.560 175.328 -0.309 0.000 1.107 143 H CA 2.062 57.944 56.048 -0.277 0.000 1.263 143 H CB -0.243 29.473 29.762 -0.076 0.000 1.369 143 H HN 0.316 nan 8.280 nan 0.000 0.541 144 K N -0.834 119.078 120.400 -0.813 0.000 2.486 144 K HA 0.025 4.344 4.320 -0.001 0.000 0.194 144 K C 0.637 177.010 176.600 -0.379 0.000 1.033 144 K CA 0.330 56.253 56.287 -0.606 0.000 1.004 144 K CB -0.051 32.066 32.500 -0.638 0.000 0.798 144 K HN 0.343 nan 8.250 nan 0.000 0.495 145 Y N -0.389 119.708 120.300 -0.339 0.000 2.436 145 Y HA 0.052 4.601 4.550 -0.001 0.000 0.288 145 Y C 0.856 176.754 175.900 -0.003 0.000 1.112 145 Y CA 0.256 58.264 58.100 -0.153 0.000 1.220 145 Y CB 0.106 38.522 38.460 -0.073 0.000 1.073 145 Y HN 0.064 nan 8.280 nan 0.000 0.552 146 H N 0.000 119.192 119.070 0.204 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 146 H CA 0.000 56.132 56.048 0.140 0.000 1.023 146 H CB 0.000 29.838 29.762 0.126 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496