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 2hbs_1_H DATA FIRST_RESID 1 DATA SEQUENCE VHLTPVEKSA 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 0.000 176.118 176.094 0.041 0.000 1.182 1 V CA 0.000 62.310 62.300 0.018 0.000 1.235 1 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 2 H N 6.091 125.144 119.070 -0.029 0.000 2.511 2 H HA 0.805 5.361 4.556 -0.000 0.000 0.328 2 H C -1.505 173.800 175.328 -0.038 0.000 1.044 2 H CA -0.674 55.355 56.048 -0.033 0.000 1.212 2 H CB 1.623 31.369 29.762 -0.026 0.000 1.428 2 H HN 0.593 nan 8.280 nan 0.000 0.483 3 L N 4.476 125.502 121.223 -0.327 0.000 2.307 3 L HA 0.318 4.658 4.340 -0.000 0.000 0.282 3 L C 0.692 177.360 176.870 -0.336 0.000 1.051 3 L CA -0.180 54.440 54.840 -0.366 0.000 0.804 3 L CB 1.645 43.584 42.059 -0.200 0.000 1.197 3 L HN 1.019 nan 8.230 nan 0.000 0.431 4 T N 0.397 114.758 114.554 -0.322 0.000 2.816 4 T HA 0.329 4.679 4.350 -0.000 0.000 0.282 4 T C -1.896 172.761 174.700 -0.073 0.000 0.993 4 T CA -1.533 60.502 62.100 -0.109 0.000 0.994 4 T CB 0.916 69.744 68.868 -0.066 0.000 1.025 4 T HN 0.408 nan 8.240 nan 0.000 0.529 5 P HA -0.059 nan 4.420 nan 0.000 0.216 5 P C 1.700 178.972 177.300 -0.047 0.000 1.150 5 P CA 0.461 63.541 63.100 -0.034 0.000 0.837 5 P CB -0.139 31.552 31.700 -0.015 0.000 0.786 6 V N 0.018 119.905 119.914 -0.046 0.000 2.307 6 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 6 V C 2.226 178.278 176.094 -0.071 0.000 1.045 6 V CA 1.862 64.133 62.300 -0.049 0.000 1.024 6 V CB -1.152 30.647 31.823 -0.041 0.000 0.651 6 V HN 0.176 nan 8.190 nan 0.000 0.449 7 E N -0.015 120.129 120.200 -0.095 0.000 2.077 7 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 7 E C 2.295 178.807 176.600 -0.147 0.000 0.989 7 E CA 1.251 57.575 56.400 -0.126 0.000 0.800 7 E CB -0.159 29.449 29.700 -0.154 0.000 0.746 7 E HN 0.572 nan 8.360 nan 0.000 0.452 8 K N 0.533 120.854 120.400 -0.131 0.000 2.026 8 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 8 K C 2.462 178.995 176.600 -0.112 0.000 1.048 8 K CA 1.657 57.864 56.287 -0.134 0.000 0.929 8 K CB -0.167 32.270 32.500 -0.104 0.000 0.713 8 K HN 0.100 nan 8.250 nan 0.000 0.439 9 S N 0.928 116.582 115.700 -0.077 0.000 2.423 9 S HA -0.038 4.432 4.470 -0.000 0.000 0.231 9 S C 2.239 176.814 174.600 -0.040 0.000 1.014 9 S CA 0.770 58.941 58.200 -0.049 0.000 0.965 9 S CB -0.173 63.008 63.200 -0.033 0.000 0.785 9 S HN 0.303 nan 8.310 nan 0.000 0.495 10 A N 2.203 124.986 122.820 -0.062 0.000 1.877 10 A HA 0.031 4.351 4.320 -0.000 0.000 0.216 10 A C 2.522 180.087 177.584 -0.031 0.000 1.186 10 A CA 1.760 53.772 52.037 -0.042 0.000 0.620 10 A CB -1.231 17.732 19.000 -0.062 0.000 0.822 10 A HN 0.973 nan 8.150 nan 0.000 0.443 11 V N -0.542 119.260 119.914 -0.187 0.000 2.453 11 V HA -0.151 3.969 4.120 -0.000 0.000 0.247 11 V C 2.429 178.527 176.094 0.005 0.000 1.048 11 V CA 2.879 64.959 62.300 -0.366 0.000 1.049 11 V CB -1.585 29.729 31.823 -0.848 0.000 0.672 11 V HN 0.702 nan 8.190 nan 0.000 0.457 12 T N -1.321 113.228 114.554 -0.008 0.000 2.857 12 T HA 0.094 4.444 4.350 -0.000 0.000 0.266 12 T C 2.069 176.866 174.700 0.161 0.000 1.048 12 T CA 1.514 63.670 62.100 0.093 0.000 1.139 12 T CB -0.674 68.201 68.868 0.013 0.000 0.874 12 T HN 0.849 nan 8.240 nan 0.000 0.455 13 A N 1.741 124.622 122.820 0.102 0.000 1.898 13 A HA 0.186 4.506 4.320 -0.000 0.000 0.216 13 A C 2.421 180.072 177.584 0.113 0.000 1.181 13 A CA 1.162 53.252 52.037 0.088 0.000 0.620 13 A CB -0.880 18.146 19.000 0.042 0.000 0.819 13 A HN 0.472 nan 8.150 nan 0.000 0.442 14 L N -1.265 120.047 121.223 0.148 0.000 2.056 14 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 14 L C 2.327 179.342 176.870 0.241 0.000 1.078 14 L CA 1.734 56.626 54.840 0.087 0.000 0.749 14 L CB -0.752 41.403 42.059 0.160 0.000 0.901 14 L HN 0.772 nan 8.230 nan 0.000 0.433 15 W N 0.964 122.390 121.300 0.210 0.000 2.364 15 W HA -0.171 4.489 4.660 -0.000 0.000 0.281 15 W C 1.853 178.475 176.519 0.171 0.000 1.219 15 W CA 1.181 58.671 57.345 0.241 0.000 1.220 15 W CB -0.196 29.410 29.460 0.244 0.000 1.127 15 W HN 0.329 nan 8.180 nan 0.000 0.556 16 G N 0.391 109.316 108.800 0.209 0.000 2.535 16 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 16 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 16 G C 1.383 176.313 174.900 0.050 0.000 1.122 16 G CA 0.529 45.690 45.100 0.102 0.000 0.769 16 G HN 0.267 nan 8.290 nan 0.000 0.549 17 K N -0.378 120.072 120.400 0.084 0.000 2.358 17 K HA 0.249 4.569 4.320 -0.000 0.000 0.197 17 K C 0.045 176.726 176.600 0.136 0.000 1.025 17 K CA -0.287 56.093 56.287 0.154 0.000 1.104 17 K CB 1.292 33.963 32.500 0.285 0.000 0.855 17 K HN 0.092 nan 8.250 nan 0.000 0.531 18 V N 2.962 122.833 119.914 -0.073 0.000 2.530 18 V HA 0.021 4.141 4.120 -0.000 0.000 0.282 18 V C 0.106 175.976 176.094 -0.373 0.000 1.048 18 V CA -0.697 61.396 62.300 -0.346 0.000 0.997 18 V CB 0.978 32.259 31.823 -0.903 0.000 0.987 18 V HN 0.256 nan 8.190 nan 0.000 0.477 19 N N 4.884 123.377 118.700 -0.345 0.000 2.521 19 N HA 0.111 4.851 4.740 -0.000 0.000 0.236 19 N C 0.826 176.175 175.510 -0.268 0.000 1.067 19 N CA -0.029 52.874 53.050 -0.245 0.000 0.939 19 N CB 1.570 39.941 38.487 -0.194 0.000 1.201 19 N HN 0.393 nan 8.380 nan 0.000 0.511 20 V N 3.150 122.931 119.914 -0.223 0.000 2.324 20 V HA -0.270 3.849 4.120 -0.000 0.000 0.250 20 V C 1.545 177.589 176.094 -0.083 0.000 1.060 20 V CA 1.771 63.991 62.300 -0.134 0.000 1.042 20 V CB -0.326 31.501 31.823 0.006 0.000 0.650 20 V HN 0.581 nan 8.190 nan 0.000 0.450 21 D N -0.086 120.271 120.400 -0.072 0.000 2.087 21 D HA -0.181 4.459 4.640 -0.000 0.000 0.192 21 D C 2.194 178.445 176.300 -0.081 0.000 0.993 21 D CA 1.669 55.635 54.000 -0.057 0.000 0.828 21 D CB -0.317 40.454 40.800 -0.048 0.000 0.968 21 D HN 0.585 nan 8.370 nan 0.000 0.448 22 E N 0.259 120.390 120.200 -0.114 0.000 2.023 22 E HA -0.133 4.217 4.350 -0.000 0.000 0.196 22 E C 2.320 178.829 176.600 -0.152 0.000 1.003 22 E CA 0.897 57.218 56.400 -0.131 0.000 0.809 22 E CB -0.152 29.452 29.700 -0.160 0.000 0.755 22 E HN 0.036 nan 8.360 nan 0.000 0.449 23 V N 1.035 120.819 119.914 -0.216 0.000 2.594 23 V HA -0.197 3.923 4.120 -0.000 0.000 0.253 23 V C 2.215 178.236 176.094 -0.122 0.000 1.069 23 V CA 1.872 64.045 62.300 -0.211 0.000 1.082 23 V CB -0.881 30.763 31.823 -0.298 0.000 0.680 23 V HN 0.439 nan 8.190 nan 0.000 0.469 24 G N 0.142 108.889 108.800 -0.090 0.000 2.414 24 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.215 24 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.215 24 G C 1.634 176.502 174.900 -0.053 0.000 1.188 24 G CA 0.835 45.904 45.100 -0.051 0.000 0.783 24 G HN 0.562 nan 8.290 nan 0.000 0.537 25 G N 0.057 108.825 108.800 -0.054 0.000 2.408 25 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.217 25 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.217 25 G C 1.633 176.504 174.900 -0.049 0.000 1.150 25 G CA 1.019 46.092 45.100 -0.044 0.000 0.776 25 G HN 0.358 nan 8.290 nan 0.000 0.542 26 E N 0.715 120.877 120.200 -0.064 0.000 2.077 26 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 26 E C 2.926 179.489 176.600 -0.061 0.000 0.989 26 E CA 1.058 57.420 56.400 -0.063 0.000 0.800 26 E CB -0.258 29.397 29.700 -0.076 0.000 0.746 26 E HN 0.324 nan 8.360 nan 0.000 0.452 27 A N 0.907 123.688 122.820 -0.065 0.000 1.898 27 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 27 A C 2.215 179.777 177.584 -0.038 0.000 1.181 27 A CA 1.082 53.085 52.037 -0.057 0.000 0.620 27 A CB -0.565 18.392 19.000 -0.072 0.000 0.819 27 A HN 0.263 nan 8.150 nan 0.000 0.442 28 L N 0.085 121.286 121.223 -0.036 0.000 2.056 28 L HA 0.015 4.355 4.340 -0.000 0.000 0.207 28 L C 2.395 179.241 176.870 -0.040 0.000 1.078 28 L CA 2.194 57.018 54.840 -0.027 0.000 0.749 28 L CB -0.949 41.099 42.059 -0.018 0.000 0.901 28 L HN 0.304 nan 8.230 nan 0.000 0.433 29 G N -0.911 107.865 108.800 -0.039 0.000 2.418 29 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 29 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 29 G C 1.755 176.625 174.900 -0.051 0.000 1.158 29 G CA 0.677 45.753 45.100 -0.040 0.000 0.771 29 G HN 0.366 nan 8.290 nan 0.000 0.545 30 R N -0.618 119.849 120.500 -0.056 0.000 2.115 30 R HA 0.028 4.368 4.340 -0.000 0.000 0.230 30 R C 2.450 178.707 176.300 -0.072 0.000 1.111 30 R CA 0.910 56.964 56.100 -0.076 0.000 0.976 30 R CB -0.407 29.846 30.300 -0.078 0.000 0.870 30 R HN 0.382 nan 8.270 nan 0.000 0.445 31 L N 0.698 121.910 121.223 -0.019 0.000 2.046 31 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 31 L C 1.725 178.588 176.870 -0.011 0.000 1.077 31 L CA 1.654 56.522 54.840 0.047 0.000 0.747 31 L CB -0.270 41.827 42.059 0.063 0.000 0.896 31 L HN 0.050 nan 8.230 nan 0.000 0.432 32 L N -1.361 119.841 121.223 -0.036 0.000 2.201 32 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 32 L C 2.377 179.198 176.870 -0.081 0.000 1.105 32 L CA 1.098 55.913 54.840 -0.040 0.000 0.775 32 L CB -0.971 41.073 42.059 -0.026 0.000 0.913 32 L HN 0.115 nan 8.230 nan 0.000 0.440 33 V N -1.856 117.995 119.914 -0.106 0.000 2.379 33 V HA -0.108 4.012 4.120 -0.000 0.000 0.243 33 V C 2.279 178.243 176.094 -0.217 0.000 1.035 33 V CA 0.924 63.148 62.300 -0.127 0.000 1.035 33 V CB 0.074 31.832 31.823 -0.107 0.000 0.673 33 V HN 0.169 nan 8.190 nan 0.000 0.457 34 V N -1.409 118.306 119.914 -0.333 0.000 2.488 34 V HA -0.085 4.035 4.120 -0.000 0.000 0.246 34 V C 0.692 176.235 176.094 -0.918 0.000 1.046 34 V CA 1.257 63.188 62.300 -0.615 0.000 1.053 34 V CB -0.529 30.838 31.823 -0.760 0.000 0.679 34 V HN 0.605 nan 8.190 nan 0.000 0.458 35 Y N 0.439 120.468 120.300 -0.451 0.000 2.748 35 Y HA 0.376 4.926 4.550 -0.000 0.000 0.359 35 Y C -1.518 173.862 175.900 -0.866 0.000 1.030 35 Y CA -2.984 54.488 58.100 -1.046 0.000 1.169 35 Y CB 0.437 38.225 38.460 -1.120 0.000 1.127 35 Y HN 0.100 nan 8.280 nan 0.000 0.644 36 P HA -0.231 nan 4.420 nan 0.000 0.217 36 P C 1.117 178.449 177.300 0.053 0.000 1.148 36 P CA 1.920 64.977 63.100 -0.072 0.000 0.834 36 P CB -0.023 31.706 31.700 0.049 0.000 0.783 37 W N 1.147 122.496 121.300 0.083 0.000 2.468 37 W HA -0.075 4.585 4.660 -0.000 0.000 0.262 37 W C 1.654 178.197 176.519 0.039 0.000 1.241 37 W CA 1.428 58.795 57.345 0.037 0.000 1.232 37 W CB -2.450 27.027 29.460 0.028 0.000 1.124 37 W HN -0.033 nan 8.180 nan 0.000 0.597 38 T N -1.680 112.864 114.554 -0.017 0.000 3.072 38 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 38 T C 1.476 176.332 174.700 0.259 0.000 1.127 38 T CA 1.248 63.442 62.100 0.157 0.000 1.107 38 T CB -0.482 68.447 68.868 0.102 0.000 0.910 38 T HN 0.455 nan 8.240 nan 0.000 0.513 39 Q N 1.123 121.011 119.800 0.146 0.000 2.437 39 Q HA -0.033 4.307 4.340 -0.000 0.000 0.210 39 Q C 2.437 178.443 176.000 0.010 0.000 0.972 39 Q CA 0.765 56.669 55.803 0.170 0.000 0.903 39 Q CB -0.315 28.479 28.738 0.094 0.000 0.967 39 Q HN 0.754 nan 8.270 nan 0.000 0.486 40 R N -0.085 120.314 120.500 -0.167 0.000 2.249 40 R HA -0.141 4.199 4.340 -0.000 0.000 0.230 40 R C 0.709 176.634 176.300 -0.625 0.000 1.121 40 R CA 1.334 57.189 56.100 -0.408 0.000 0.997 40 R CB -0.285 29.692 30.300 -0.540 0.000 0.867 40 R HN 0.197 nan 8.270 nan 0.000 0.465 41 F N -0.594 119.112 119.950 -0.406 0.000 2.721 41 F HA 0.286 4.813 4.527 -0.000 0.000 0.301 41 F C 0.276 175.367 175.800 -1.182 0.000 1.096 41 F CA -0.321 57.192 58.000 -0.812 0.000 1.308 41 F CB 0.470 38.803 39.000 -1.110 0.000 1.086 41 F HN -0.124 nan 8.300 nan 0.000 0.587 42 F N -0.366 119.444 119.950 -0.235 0.000 2.879 42 F HA 0.294 4.821 4.527 -0.000 0.000 0.354 42 F C 1.246 176.887 175.800 -0.264 0.000 1.291 42 F CA -0.843 56.812 58.000 -0.575 0.000 1.238 42 F CB -0.574 37.758 39.000 -1.114 0.000 1.005 42 F HN -0.063 nan 8.300 nan 0.000 0.508 43 E N 0.326 120.499 120.200 -0.046 0.000 2.153 43 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 43 E C 2.123 178.785 176.600 0.102 0.000 0.988 43 E CA 1.636 58.052 56.400 0.026 0.000 0.811 43 E CB 0.007 29.698 29.700 -0.016 0.000 0.746 43 E HN 0.444 nan 8.360 nan 0.000 0.466 44 S N 0.402 116.182 115.700 0.134 0.000 2.453 44 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 44 S C 1.655 176.462 174.600 0.346 0.000 1.005 44 S CA 0.291 58.613 58.200 0.204 0.000 0.949 44 S CB -0.329 62.988 63.200 0.194 0.000 0.774 44 S HN 0.088 nan 8.310 nan 0.000 0.510 45 F N 3.136 123.152 119.950 0.109 0.000 2.307 45 F HA 0.216 4.743 4.527 -0.000 0.000 0.301 45 F C 2.087 177.922 175.800 0.058 0.000 1.076 45 F CA 0.196 58.252 58.000 0.093 0.000 1.383 45 F CB -1.293 37.776 39.000 0.116 0.000 1.055 45 F HN 0.552 nan 8.300 nan 0.000 0.526 46 G N -0.107 108.835 108.800 0.237 0.000 2.516 46 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.220 46 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.220 46 G C -0.962 174.008 174.900 0.116 0.000 1.165 46 G CA -0.385 44.795 45.100 0.132 0.000 1.013 46 G HN 0.355 nan 8.290 nan 0.000 0.590 47 D N 1.179 121.628 120.400 0.081 0.000 2.382 47 D HA 0.460 5.099 4.640 -0.000 0.000 0.259 47 D C 0.848 177.192 176.300 0.074 0.000 1.224 47 D CA -0.009 54.029 54.000 0.063 0.000 0.894 47 D CB 0.675 41.499 40.800 0.039 0.000 1.127 47 D HN 0.608 nan 8.370 nan 0.000 0.487 48 L N 2.067 123.332 121.223 0.069 0.000 3.510 48 L HA 0.104 4.444 4.340 -0.000 0.000 0.324 48 L C 1.138 178.032 176.870 0.040 0.000 1.307 48 L CA -0.268 54.611 54.840 0.064 0.000 1.011 48 L CB 0.309 42.423 42.059 0.091 0.000 1.422 48 L HN 0.315 nan 8.230 nan 0.000 0.617 49 S N -0.198 115.522 115.700 0.032 0.000 2.368 49 S HA -0.065 4.405 4.470 -0.000 0.000 0.224 49 S C 1.108 175.715 174.600 0.013 0.000 1.029 49 S CA 1.668 59.882 58.200 0.022 0.000 0.988 49 S CB -0.168 63.044 63.200 0.019 0.000 0.838 49 S HN 0.646 nan 8.310 nan 0.000 0.462 50 T N -1.668 112.891 114.554 0.008 0.000 2.930 50 T HA 0.470 4.820 4.350 -0.000 0.000 0.290 50 T C -2.700 171.995 174.700 -0.008 0.000 1.052 50 T CA -2.094 60.005 62.100 -0.002 0.000 1.017 50 T CB 1.700 70.566 68.868 -0.003 0.000 1.137 50 T HN -0.251 nan 8.240 nan 0.000 0.511 51 P HA -0.092 nan 4.420 nan 0.000 0.216 51 P C 1.069 178.355 177.300 -0.023 0.000 1.150 51 P CA 1.123 64.206 63.100 -0.029 0.000 0.843 51 P CB 0.031 31.708 31.700 -0.039 0.000 0.787 52 D N -0.599 119.790 120.400 -0.018 0.000 2.144 52 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 52 D C 1.911 178.206 176.300 -0.009 0.000 0.984 52 D CA 1.458 55.449 54.000 -0.015 0.000 0.834 52 D CB -0.361 40.431 40.800 -0.012 0.000 0.955 52 D HN 0.129 nan 8.370 nan 0.000 0.465 53 A N 1.087 123.906 122.820 -0.002 0.000 1.930 53 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 53 A C 2.576 180.168 177.584 0.012 0.000 1.175 53 A CA 0.889 52.930 52.037 0.007 0.000 0.627 53 A CB -0.592 18.416 19.000 0.015 0.000 0.815 53 A HN 0.107 nan 8.150 nan 0.000 0.443 54 V N -0.018 119.902 119.914 0.010 0.000 2.270 54 V HA -0.246 3.873 4.120 -0.000 0.000 0.245 54 V C 2.608 178.702 176.094 0.001 0.000 1.043 54 V CA 1.898 64.207 62.300 0.016 0.000 1.014 54 V CB -0.715 31.110 31.823 0.002 0.000 0.645 54 V HN 0.482 nan 8.190 nan 0.000 0.447 55 M N 0.736 120.327 119.600 -0.014 0.000 2.279 55 M HA -0.033 4.447 4.480 -0.000 0.000 0.264 55 M C 2.046 178.334 176.300 -0.021 0.000 1.062 55 M CA 1.838 57.125 55.300 -0.022 0.000 1.099 55 M CB -1.578 31.005 32.600 -0.029 0.000 1.394 55 M HN 0.464 nan 8.290 nan 0.000 0.426 56 G N -0.257 108.533 108.800 -0.017 0.000 2.986 56 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.213 56 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.213 56 G C 0.615 175.502 174.900 -0.022 0.000 1.156 56 G CA -0.281 44.808 45.100 -0.019 0.000 0.763 56 G HN 0.380 nan 8.290 nan 0.000 0.547 57 N N 1.643 120.333 118.700 -0.017 0.000 2.452 57 N HA 0.076 4.816 4.740 -0.000 0.000 0.266 57 N C -1.021 174.447 175.510 -0.069 0.000 1.209 57 N CA -1.377 51.656 53.050 -0.028 0.000 0.929 57 N CB 2.095 40.587 38.487 0.008 0.000 1.063 57 N HN -0.008 nan 8.380 nan 0.000 0.472 58 P HA -0.130 nan 4.420 nan 0.000 0.218 58 P C 0.679 177.873 177.300 -0.177 0.000 1.149 58 P CA 1.324 64.362 63.100 -0.104 0.000 0.817 58 P CB 0.494 32.145 31.700 -0.083 0.000 0.785 59 K N -0.337 119.876 120.400 -0.311 0.000 2.097 59 K HA -0.030 4.290 4.320 -0.000 0.000 0.205 59 K C 2.162 178.375 176.600 -0.646 0.000 1.050 59 K CA 0.820 56.726 56.287 -0.636 0.000 0.938 59 K CB -0.541 31.291 32.500 -1.112 0.000 0.718 59 K HN -0.040 nan 8.250 nan 0.000 0.442 60 V N 1.968 121.678 119.914 -0.339 0.000 2.343 60 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 60 V C 2.042 178.135 176.094 -0.002 0.000 1.051 60 V CA 1.745 64.047 62.300 0.003 0.000 1.036 60 V CB -0.329 31.525 31.823 0.052 0.000 0.654 60 V HN 0.296 nan 8.190 nan 0.000 0.451 61 K N 0.122 120.490 120.400 -0.052 0.000 2.026 61 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 61 K C 2.350 178.935 176.600 -0.024 0.000 1.048 61 K CA 1.473 57.738 56.287 -0.038 0.000 0.929 61 K CB -0.472 31.999 32.500 -0.048 0.000 0.713 61 K HN 0.457 nan 8.250 nan 0.000 0.439 62 A N 1.108 123.903 122.820 -0.041 0.000 1.883 62 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 62 A C 1.994 179.611 177.584 0.055 0.000 1.186 62 A CA 2.002 54.033 52.037 -0.009 0.000 0.624 62 A CB -0.819 18.159 19.000 -0.037 0.000 0.822 62 A HN 0.392 nan 8.150 nan 0.000 0.444 63 H N -0.557 118.516 119.070 0.006 0.000 2.423 63 H HA 0.047 4.603 4.556 -0.000 0.000 0.297 63 H C 2.135 177.518 175.328 0.091 0.000 1.075 63 H CA 1.540 57.657 56.048 0.115 0.000 1.342 63 H CB -0.488 29.443 29.762 0.281 0.000 1.395 63 H HN 0.348 nan 8.280 nan 0.000 0.530 64 G N 0.459 109.258 108.800 -0.002 0.000 2.418 64 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 64 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 64 G C 1.695 176.562 174.900 -0.055 0.000 1.158 64 G CA 0.727 45.795 45.100 -0.053 0.000 0.771 64 G HN 0.441 nan 8.290 nan 0.000 0.545 65 K N 0.768 121.151 120.400 -0.028 0.000 2.063 65 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 65 K C 2.381 178.987 176.600 0.010 0.000 1.048 65 K CA 1.686 57.970 56.287 -0.005 0.000 0.928 65 K CB -0.221 32.278 32.500 -0.001 0.000 0.713 65 K HN 0.339 nan 8.250 nan 0.000 0.442 66 K N 0.375 120.765 120.400 -0.017 0.000 2.103 66 K HA -0.070 4.249 4.320 -0.000 0.000 0.204 66 K C 1.895 178.492 176.600 -0.005 0.000 1.052 66 K CA 1.006 57.294 56.287 0.003 0.000 0.945 66 K CB 0.133 32.641 32.500 0.014 0.000 0.722 66 K HN 0.007 nan 8.250 nan 0.000 0.443 67 V N 1.336 121.184 119.914 -0.109 0.000 2.307 67 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 67 V C 2.161 178.301 176.094 0.076 0.000 1.045 67 V CA 1.264 63.534 62.300 -0.050 0.000 1.024 67 V CB -0.285 31.451 31.823 -0.146 0.000 0.651 67 V HN 0.311 nan 8.190 nan 0.000 0.449 68 L N 0.850 122.114 121.223 0.069 0.000 2.465 68 L HA 0.105 4.445 4.340 -0.000 0.000 0.224 68 L C 2.182 179.235 176.870 0.305 0.000 1.145 68 L CA 1.683 56.626 54.840 0.172 0.000 0.834 68 L CB -0.926 41.200 42.059 0.113 0.000 0.944 68 L HN 0.289 nan 8.230 nan 0.000 0.451 69 G N -1.380 107.543 108.800 0.205 0.000 2.394 69 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.215 69 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.215 69 G C 1.594 176.633 174.900 0.230 0.000 1.165 69 G CA 0.569 45.793 45.100 0.206 0.000 0.784 69 G HN 0.483 nan 8.290 nan 0.000 0.535 70 A N 0.214 123.171 122.820 0.228 0.000 1.968 70 A HA 0.179 4.499 4.320 -0.000 0.000 0.217 70 A C 2.093 179.892 177.584 0.357 0.000 1.169 70 A CA 1.250 53.436 52.037 0.249 0.000 0.638 70 A CB -0.455 18.702 19.000 0.261 0.000 0.812 70 A HN 0.385 nan 8.150 nan 0.000 0.446 71 F N 0.669 120.742 119.950 0.204 0.000 2.102 71 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 71 F C 2.651 178.503 175.800 0.087 0.000 1.105 71 F CA 1.846 59.942 58.000 0.160 0.000 1.239 71 F CB -0.383 38.644 39.000 0.045 0.000 0.991 71 F HN 0.223 nan 8.300 nan 0.000 0.474 72 S N -0.030 115.897 115.700 0.379 0.000 2.383 72 S HA -0.215 4.255 4.470 -0.000 0.000 0.229 72 S C 1.687 176.339 174.600 0.088 0.000 1.030 72 S CA 1.874 60.257 58.200 0.304 0.000 1.002 72 S CB -0.605 62.963 63.200 0.615 0.000 0.829 72 S HN 0.508 nan 8.310 nan 0.000 0.467 73 D N 0.299 120.756 120.400 0.096 0.000 2.269 73 D HA 0.056 4.696 4.640 -0.000 0.000 0.208 73 D C 1.923 178.199 176.300 -0.041 0.000 0.963 73 D CA 0.925 54.944 54.000 0.032 0.000 0.864 73 D CB -0.731 40.100 40.800 0.051 0.000 0.936 73 D HN 0.539 nan 8.370 nan 0.000 0.505 74 G N 0.389 109.135 108.800 -0.090 0.000 2.511 74 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.217 74 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.217 74 G C 1.450 176.230 174.900 -0.200 0.000 1.133 74 G CA 0.012 45.016 45.100 -0.160 0.000 0.792 74 G HN 0.156 nan 8.290 nan 0.000 0.539 75 L N 0.968 122.003 121.223 -0.313 0.000 2.465 75 L HA 0.226 4.566 4.340 -0.000 0.000 0.224 75 L C 2.825 179.533 176.870 -0.270 0.000 1.145 75 L CA 1.051 55.677 54.840 -0.357 0.000 0.834 75 L CB -0.281 41.497 42.059 -0.469 0.000 0.944 75 L HN 0.259 nan 8.230 nan 0.000 0.451 76 A N -2.242 120.390 122.820 -0.314 0.000 2.178 76 A HA 0.004 4.323 4.320 -0.000 0.000 0.211 76 A C 0.977 178.145 177.584 -0.693 0.000 1.157 76 A CA 0.449 52.203 52.037 -0.471 0.000 0.780 76 A CB -0.371 18.302 19.000 -0.545 0.000 0.828 76 A HN 0.477 nan 8.150 nan 0.000 0.476 77 H N -0.491 118.491 119.070 -0.147 0.000 2.587 77 H HA 0.288 4.844 4.556 -0.000 0.000 0.245 77 H C 0.745 175.996 175.328 -0.128 0.000 1.238 77 H CA -0.354 55.612 56.048 -0.137 0.000 0.963 77 H CB -0.050 29.611 29.762 -0.169 0.000 1.904 77 H HN 0.294 nan 8.280 nan 0.000 0.584 78 L N 0.857 122.030 121.223 -0.084 0.000 2.261 78 L HA -0.199 4.141 4.340 -0.000 0.000 0.216 78 L C 2.215 179.056 176.870 -0.049 0.000 1.114 78 L CA 1.430 56.218 54.840 -0.087 0.000 0.777 78 L CB -0.103 41.879 42.059 -0.129 0.000 0.910 78 L HN 0.406 nan 8.230 nan 0.000 0.440 79 D N -0.964 119.418 120.400 -0.030 0.000 2.269 79 D HA -0.162 4.478 4.640 -0.000 0.000 0.208 79 D C 0.730 177.024 176.300 -0.011 0.000 0.963 79 D CA 0.668 54.658 54.000 -0.015 0.000 0.864 79 D CB -0.179 40.616 40.800 -0.010 0.000 0.936 79 D HN 0.252 nan 8.370 nan 0.000 0.505 80 N N -0.125 118.572 118.700 -0.005 0.000 2.722 80 N HA 0.147 4.887 4.740 -0.000 0.000 0.242 80 N C 0.402 175.891 175.510 -0.035 0.000 1.398 80 N CA -0.265 52.769 53.050 -0.026 0.000 0.755 80 N CB 0.546 39.010 38.487 -0.039 0.000 1.268 80 N HN -0.059 nan 8.380 nan 0.000 0.522 81 L N 1.111 122.329 121.223 -0.009 0.000 2.072 81 L HA -0.003 4.336 4.340 -0.000 0.000 0.205 81 L C 1.863 178.779 176.870 0.075 0.000 1.079 81 L CA 0.983 55.861 54.840 0.064 0.000 0.752 81 L CB -0.087 42.034 42.059 0.104 0.000 0.906 81 L HN 0.341 nan 8.230 nan 0.000 0.436 82 K N 0.331 120.720 120.400 -0.019 0.000 2.044 82 K HA -0.149 4.170 4.320 -0.000 0.000 0.210 82 K C 2.116 178.699 176.600 -0.027 0.000 1.049 82 K CA 1.579 57.822 56.287 -0.073 0.000 0.927 82 K CB -0.769 31.568 32.500 -0.271 0.000 0.713 82 K HN 0.360 nan 8.250 nan 0.000 0.443 83 G N 0.167 108.926 108.800 -0.069 0.000 2.402 83 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 83 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 83 G C 1.460 176.265 174.900 -0.157 0.000 1.162 83 G CA 1.300 46.348 45.100 -0.088 0.000 0.777 83 G HN 0.245 nan 8.290 nan 0.000 0.539 84 T N 0.797 115.202 114.554 -0.249 0.000 2.788 84 T HA -0.051 4.298 4.350 -0.000 0.000 0.268 84 T C 1.370 175.734 174.700 -0.560 0.000 1.044 84 T CA 0.824 62.629 62.100 -0.492 0.000 1.139 84 T CB -0.240 68.243 68.868 -0.642 0.000 0.867 84 T HN 0.244 nan 8.240 nan 0.000 0.454 85 F N 0.420 120.325 119.950 -0.074 0.000 2.647 85 F HA 0.579 5.106 4.527 -0.000 0.000 0.300 85 F C 1.812 177.609 175.800 -0.004 0.000 1.106 85 F CA -0.936 57.032 58.000 -0.055 0.000 1.313 85 F CB -0.474 38.470 39.000 -0.093 0.000 1.007 85 F HN 0.069 nan 8.300 nan 0.000 0.536 86 A N -0.020 122.866 122.820 0.110 0.000 1.858 86 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 86 A C 2.309 179.959 177.584 0.111 0.000 1.190 86 A CA 2.475 54.589 52.037 0.128 0.000 0.617 86 A CB -1.032 18.017 19.000 0.082 0.000 0.827 86 A HN 0.296 nan 8.150 nan 0.000 0.443 87 T N 0.330 114.925 114.554 0.069 0.000 2.821 87 T HA -0.037 4.313 4.350 -0.000 0.000 0.267 87 T C 1.759 176.524 174.700 0.109 0.000 1.046 87 T CA 1.340 63.478 62.100 0.064 0.000 1.139 87 T CB -0.320 68.565 68.868 0.029 0.000 0.871 87 T HN 0.323 nan 8.240 nan 0.000 0.454 88 L N 0.793 122.110 121.223 0.158 0.000 2.291 88 L HA -0.029 4.310 4.340 -0.000 0.000 0.214 88 L C 2.791 179.853 176.870 0.320 0.000 1.120 88 L CA 0.652 55.645 54.840 0.254 0.000 0.799 88 L CB -0.384 41.843 42.059 0.280 0.000 0.925 88 L HN 0.281 nan 8.230 nan 0.000 0.446 89 S N -0.031 115.803 115.700 0.222 0.000 2.355 89 S HA -0.184 4.286 4.470 -0.000 0.000 0.222 89 S C 1.797 176.492 174.600 0.159 0.000 1.031 89 S CA 1.324 59.672 58.200 0.248 0.000 0.993 89 S CB 0.010 63.365 63.200 0.258 0.000 0.859 89 S HN 0.441 nan 8.310 nan 0.000 0.453 90 E N 0.445 120.704 120.200 0.098 0.000 2.077 90 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 90 E C 2.049 178.635 176.600 -0.024 0.000 0.989 90 E CA 1.239 57.650 56.400 0.018 0.000 0.800 90 E CB -0.276 29.442 29.700 0.030 0.000 0.746 90 E HN 0.408 nan 8.360 nan 0.000 0.452 91 L N 0.667 121.911 121.223 0.035 0.000 1.989 91 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 91 L C 1.964 178.768 176.870 -0.109 0.000 1.071 91 L CA 2.080 56.904 54.840 -0.025 0.000 0.749 91 L CB -0.493 41.574 42.059 0.014 0.000 0.890 91 L HN 0.101 nan 8.230 nan 0.000 0.431 92 H N -1.853 117.211 119.070 -0.010 0.000 2.421 92 H HA -0.173 4.383 4.556 -0.000 0.000 0.298 92 H C 2.360 177.606 175.328 -0.136 0.000 1.087 92 H CA 1.731 57.808 56.048 0.047 0.000 1.330 92 H CB -0.630 29.345 29.762 0.354 0.000 1.388 92 H HN 0.596 nan 8.280 nan 0.000 0.526 93 C N 0.411 119.482 119.300 -0.381 0.000 2.675 93 C HA -0.093 4.367 4.460 -0.000 0.000 0.285 93 C C 2.278 176.996 174.990 -0.452 0.000 1.282 93 C CA 1.089 59.627 59.018 -0.800 0.000 1.708 93 C CB -0.482 26.486 27.740 -1.287 0.000 2.134 93 C HN 0.533 nan 8.230 nan 0.000 0.494 94 D N 0.057 120.254 120.400 -0.339 0.000 2.149 94 D HA -0.084 4.556 4.640 -0.000 0.000 0.201 94 D C 2.169 178.227 176.300 -0.405 0.000 0.972 94 D CA 1.157 55.002 54.000 -0.258 0.000 0.835 94 D CB -0.398 40.359 40.800 -0.071 0.000 0.966 94 D HN 0.649 nan 8.370 nan 0.000 0.476 95 K N 0.169 120.340 120.400 -0.381 0.000 2.190 95 K HA 0.110 4.430 4.320 -0.000 0.000 0.202 95 K C 2.035 178.373 176.600 -0.437 0.000 1.045 95 K CA 0.102 56.190 56.287 -0.332 0.000 0.976 95 K CB 0.249 32.648 32.500 -0.168 0.000 0.849 95 K HN 0.036 nan 8.250 nan 0.000 0.468 96 L N -0.137 120.856 121.223 -0.384 0.000 2.375 96 L HA 0.082 4.422 4.340 -0.000 0.000 0.215 96 L C -0.175 176.632 176.870 -0.106 0.000 1.108 96 L CA 0.401 55.101 54.840 -0.233 0.000 0.830 96 L CB -0.491 41.412 42.059 -0.261 0.000 0.959 96 L HN 0.360 nan 8.230 nan 0.000 0.457 97 H N -1.507 117.571 119.070 0.013 0.000 2.756 97 H HA -0.107 4.449 4.556 -0.000 0.000 0.315 97 H C -0.510 174.918 175.328 0.166 0.000 1.210 97 H CA -0.164 55.932 56.048 0.080 0.000 1.150 97 H CB -2.040 27.769 29.762 0.078 0.000 1.463 97 H HN 0.045 nan 8.280 nan 0.000 0.427 98 V N 0.987 120.997 119.914 0.160 0.000 2.383 98 V HA 0.078 4.198 4.120 -0.000 0.000 0.275 98 V C 0.785 176.914 176.094 0.059 0.000 1.036 98 V CA -0.560 61.707 62.300 -0.054 0.000 0.889 98 V CB 1.512 33.184 31.823 -0.253 0.000 0.985 98 V HN 0.394 nan 8.190 nan 0.000 0.459 99 D N 7.078 127.499 120.400 0.035 0.000 2.401 99 D HA 0.121 4.761 4.640 -0.000 0.000 0.254 99 D C -1.545 174.499 176.300 -0.427 0.000 1.192 99 D CA -1.723 52.236 54.000 -0.069 0.000 0.885 99 D CB 1.758 42.580 40.800 0.036 0.000 1.147 99 D HN 0.223 nan 8.370 nan 0.000 0.478 100 P HA -0.158 nan 4.420 nan 0.000 0.220 100 P C 0.908 177.899 177.300 -0.514 0.000 1.144 100 P CA 0.847 63.513 63.100 -0.724 0.000 0.800 100 P CB 0.268 31.694 31.700 -0.458 0.000 0.772 101 E N 0.088 120.101 120.200 -0.311 0.000 2.209 101 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 101 E C 1.438 177.927 176.600 -0.186 0.000 0.993 101 E CA 1.524 57.822 56.400 -0.169 0.000 0.819 101 E CB -1.006 28.648 29.700 -0.076 0.000 0.745 101 E HN 0.313 nan 8.360 nan 0.000 0.477 102 N N -1.086 117.424 118.700 -0.316 0.000 2.244 102 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 102 N C 1.097 176.517 175.510 -0.150 0.000 1.016 102 N CA 1.136 54.045 53.050 -0.235 0.000 0.866 102 N CB -0.169 38.162 38.487 -0.260 0.000 0.980 102 N HN 0.150 nan 8.380 nan 0.000 0.430 103 F N 0.843 120.754 119.950 -0.065 0.000 2.186 103 F HA 0.036 4.563 4.527 -0.000 0.000 0.299 103 F C 2.297 178.055 175.800 -0.070 0.000 1.090 103 F CA 0.623 58.572 58.000 -0.085 0.000 1.307 103 F CB -0.600 38.322 39.000 -0.130 0.000 1.019 103 F HN -0.135 nan 8.300 nan 0.000 0.489 104 R N 0.582 121.127 120.500 0.075 0.000 2.070 104 R HA -0.082 4.258 4.340 -0.000 0.000 0.233 104 R C 2.311 178.601 176.300 -0.017 0.000 1.137 104 R CA 1.145 57.260 56.100 0.024 0.000 0.945 104 R CB -1.027 29.265 30.300 -0.012 0.000 0.845 104 R HN 0.252 nan 8.270 nan 0.000 0.430 105 L N -0.066 121.104 121.223 -0.089 0.000 2.012 105 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 105 L C 2.235 179.067 176.870 -0.062 0.000 1.073 105 L CA 1.008 55.730 54.840 -0.197 0.000 0.748 105 L CB -0.644 41.175 42.059 -0.400 0.000 0.891 105 L HN 0.211 nan 8.230 nan 0.000 0.431 106 L N 0.433 121.656 121.223 0.000 0.000 2.083 106 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 106 L C 2.354 179.232 176.870 0.014 0.000 1.083 106 L CA 2.090 56.948 54.840 0.030 0.000 0.752 106 L CB -1.085 41.012 42.059 0.063 0.000 0.899 106 L HN 0.141 nan 8.230 nan 0.000 0.433 107 G N -0.673 108.145 108.800 0.031 0.000 2.446 107 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.217 107 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.217 107 G C 1.466 176.400 174.900 0.057 0.000 1.168 107 G CA 0.883 46.009 45.100 0.043 0.000 0.771 107 G HN 0.453 nan 8.290 nan 0.000 0.551 108 N N 0.163 118.899 118.700 0.060 0.000 2.244 108 N HA -0.069 4.671 4.740 -0.000 0.000 0.183 108 N C 2.317 177.876 175.510 0.083 0.000 1.016 108 N CA 0.856 53.955 53.050 0.082 0.000 0.866 108 N CB -0.304 38.232 38.487 0.082 0.000 0.980 108 N HN 0.200 nan 8.380 nan 0.000 0.430 109 V N 1.137 121.098 119.914 0.078 0.000 2.358 109 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 109 V C 2.309 178.404 176.094 0.001 0.000 1.047 109 V CA 0.868 63.205 62.300 0.061 0.000 1.035 109 V CB -0.460 31.409 31.823 0.078 0.000 0.658 109 V HN 0.194 nan 8.190 nan 0.000 0.452 110 L N 0.060 121.272 121.223 -0.019 0.000 2.042 110 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 110 L C 2.348 179.178 176.870 -0.066 0.000 1.076 110 L CA 1.844 56.646 54.840 -0.063 0.000 0.749 110 L CB -0.534 41.452 42.059 -0.122 0.000 0.893 110 L HN 0.133 nan 8.230 nan 0.000 0.432 111 V N -1.218 118.695 119.914 -0.001 0.000 2.343 111 V HA -0.355 3.764 4.120 -0.000 0.000 0.247 111 V C 2.614 178.651 176.094 -0.095 0.000 1.051 111 V CA 1.913 64.224 62.300 0.018 0.000 1.036 111 V CB -0.836 31.104 31.823 0.195 0.000 0.654 111 V HN 0.638 nan 8.190 nan 0.000 0.451 112 C N -0.724 118.560 119.300 -0.027 0.000 2.425 112 C HA -0.083 4.377 4.460 -0.000 0.000 0.277 112 C C 2.735 177.677 174.990 -0.080 0.000 1.280 112 C CA 0.677 59.674 59.018 -0.034 0.000 1.744 112 C CB -0.838 26.896 27.740 -0.011 0.000 1.989 112 C HN 0.447 nan 8.230 nan 0.000 0.491 113 V N 0.929 120.787 119.914 -0.094 0.000 2.358 113 V HA -0.189 3.930 4.120 -0.000 0.000 0.246 113 V C 2.327 178.338 176.094 -0.139 0.000 1.047 113 V CA 1.704 63.956 62.300 -0.080 0.000 1.035 113 V CB -0.575 31.194 31.823 -0.089 0.000 0.658 113 V HN 0.553 nan 8.190 nan 0.000 0.452 114 L N -0.001 121.051 121.223 -0.285 0.000 2.093 114 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 114 L C 2.710 179.261 176.870 -0.532 0.000 1.085 114 L CA 1.427 56.032 54.840 -0.391 0.000 0.755 114 L CB -0.743 40.950 42.059 -0.610 0.000 0.904 114 L HN 0.359 nan 8.230 nan 0.000 0.435 115 A N -1.001 121.380 122.820 -0.732 0.000 1.898 115 A HA -0.266 4.054 4.320 -0.000 0.000 0.216 115 A C 2.266 179.825 177.584 -0.042 0.000 1.181 115 A CA 1.524 53.347 52.037 -0.357 0.000 0.620 115 A CB -0.936 18.030 19.000 -0.057 0.000 0.819 115 A HN 0.494 nan 8.150 nan 0.000 0.442 116 H N -1.794 117.200 119.070 -0.126 0.000 2.387 116 H HA -0.228 4.328 4.556 -0.000 0.000 0.299 116 H C 2.119 177.388 175.328 -0.099 0.000 1.090 116 H CA 2.143 58.142 56.048 -0.081 0.000 1.332 116 H CB -0.069 29.646 29.762 -0.079 0.000 1.386 116 H HN 0.742 nan 8.280 nan 0.000 0.516 117 H N -0.627 118.247 119.070 -0.327 0.000 2.363 117 H HA -0.072 4.484 4.556 -0.000 0.000 0.301 117 H C 1.465 176.476 175.328 -0.528 0.000 1.074 117 H CA 1.892 57.629 56.048 -0.517 0.000 1.354 117 H CB -0.188 29.196 29.762 -0.629 0.000 1.397 117 H HN 0.207 nan 8.280 nan 0.000 0.516 118 F N -0.010 119.831 119.950 -0.183 0.000 2.698 118 F HA 0.237 4.764 4.527 -0.000 0.000 0.295 118 F C 2.034 177.792 175.800 -0.070 0.000 1.124 118 F CA 0.691 58.611 58.000 -0.134 0.000 1.426 118 F CB -0.119 38.901 39.000 0.034 0.000 1.120 118 F HN 0.482 nan 8.300 nan 0.000 0.583 119 G N 1.707 110.557 108.800 0.084 0.000 2.583 119 G HA2 -0.458 3.502 3.960 -0.000 0.000 0.292 119 G HA3 -0.458 3.502 3.960 -0.000 0.000 0.292 119 G C 1.326 176.323 174.900 0.161 0.000 1.203 119 G CA 0.665 45.813 45.100 0.080 0.000 0.987 119 G HN 0.451 nan 8.290 nan 0.000 0.554 120 K N 1.047 121.514 120.400 0.112 0.000 2.442 120 K HA 0.056 4.376 4.320 -0.000 0.000 0.198 120 K C 1.995 178.667 176.600 0.119 0.000 1.044 120 K CA 1.958 58.309 56.287 0.106 0.000 0.948 120 K CB -0.010 32.528 32.500 0.064 0.000 0.762 120 K HN 0.603 nan 8.250 nan 0.000 0.472 121 E N 0.364 120.656 120.200 0.154 0.000 2.285 121 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 121 E C -0.409 176.281 176.600 0.150 0.000 0.997 121 E CA 0.068 56.541 56.400 0.122 0.000 0.845 121 E CB 0.099 29.873 29.700 0.124 0.000 0.782 121 E HN 0.341 nan 8.360 nan 0.000 0.491 122 F N 2.698 122.684 119.950 0.060 0.000 2.626 122 F HA 0.104 4.631 4.527 -0.000 0.000 0.353 122 F C 0.166 175.999 175.800 0.055 0.000 1.230 122 F CA -0.380 57.653 58.000 0.055 0.000 1.298 122 F CB -0.381 38.688 39.000 0.114 0.000 1.670 122 F HN -0.190 nan 8.300 nan 0.000 0.633 123 T N 1.784 116.283 114.554 -0.092 0.000 2.813 123 T HA 0.197 4.547 4.350 -0.000 0.000 0.297 123 T C -1.620 172.964 174.700 -0.193 0.000 1.036 123 T CA -1.410 60.633 62.100 -0.094 0.000 1.044 123 T CB 1.083 69.916 68.868 -0.058 0.000 0.993 123 T HN 0.171 nan 8.240 nan 0.000 0.535 124 P HA -0.050 nan 4.420 nan 0.000 0.216 124 P C -1.216 176.011 177.300 -0.122 0.000 1.153 124 P CA 1.247 64.287 63.100 -0.100 0.000 0.858 124 P CB -0.988 30.687 31.700 -0.041 0.000 0.789 125 P HA -0.080 nan 4.420 nan 0.000 0.217 125 P C 1.564 178.793 177.300 -0.118 0.000 1.150 125 P CA 1.234 64.281 63.100 -0.088 0.000 0.832 125 P CB -0.401 31.262 31.700 -0.062 0.000 0.787 126 V N 0.842 120.653 119.914 -0.172 0.000 2.427 126 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 126 V C 3.048 179.004 176.094 -0.230 0.000 1.051 126 V CA 1.913 64.113 62.300 -0.166 0.000 1.048 126 V CB -1.394 30.325 31.823 -0.174 0.000 0.666 126 V HN 0.168 nan 8.190 nan 0.000 0.456 127 Q N 0.361 119.842 119.800 -0.532 0.000 2.050 127 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 127 Q C 2.289 178.257 176.000 -0.053 0.000 0.980 127 Q CA 2.104 57.647 55.803 -0.434 0.000 0.840 127 Q CB -0.336 28.184 28.738 -0.364 0.000 0.898 127 Q HN 0.590 nan 8.270 nan 0.000 0.424 128 A N 0.888 123.666 122.820 -0.071 0.000 1.948 128 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 128 A C 2.281 179.855 177.584 -0.016 0.000 1.177 128 A CA 1.994 54.016 52.037 -0.024 0.000 0.636 128 A CB -1.033 17.943 19.000 -0.040 0.000 0.815 128 A HN 0.605 nan 8.150 nan 0.000 0.449 129 A N -1.854 120.942 122.820 -0.039 0.000 1.898 129 A HA -0.028 4.291 4.320 -0.000 0.000 0.216 129 A C 2.085 179.620 177.584 -0.082 0.000 1.181 129 A CA 1.450 53.434 52.037 -0.089 0.000 0.620 129 A CB -0.737 18.181 19.000 -0.137 0.000 0.819 129 A HN 0.565 nan 8.150 nan 0.000 0.442 130 Y N 0.280 120.593 120.300 0.022 0.000 2.293 130 Y HA -0.188 4.362 4.550 -0.000 0.000 0.291 130 Y C 2.799 178.760 175.900 0.103 0.000 1.137 130 Y CA 1.678 59.846 58.100 0.114 0.000 1.202 130 Y CB -0.012 38.610 38.460 0.271 0.000 0.990 130 Y HN 0.312 nan 8.280 nan 0.000 0.537 131 Q N 0.407 120.333 119.800 0.210 0.000 2.124 131 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 131 Q C 2.033 178.081 176.000 0.080 0.000 0.977 131 Q CA 1.304 57.193 55.803 0.143 0.000 0.850 131 Q CB -0.257 28.541 28.738 0.100 0.000 0.901 131 Q HN 0.502 nan 8.270 nan 0.000 0.429 132 K N -0.009 120.409 120.400 0.029 0.000 2.057 132 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 132 K C 2.202 178.788 176.600 -0.022 0.000 1.050 132 K CA 1.045 57.323 56.287 -0.016 0.000 0.935 132 K CB 0.000 32.459 32.500 -0.070 0.000 0.715 132 K HN 0.000 nan 8.250 nan 0.000 0.439 133 V N 0.903 120.797 119.914 -0.033 0.000 2.295 133 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 133 V C 2.251 178.360 176.094 0.025 0.000 1.049 133 V CA 1.390 63.654 62.300 -0.059 0.000 1.024 133 V CB -0.225 31.514 31.823 -0.140 0.000 0.648 133 V HN 0.099 nan 8.190 nan 0.000 0.447 134 V N -0.045 119.948 119.914 0.132 0.000 2.407 134 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 134 V C 2.581 178.723 176.094 0.081 0.000 1.055 134 V CA 2.071 64.475 62.300 0.172 0.000 1.049 134 V CB -0.573 31.372 31.823 0.204 0.000 0.662 134 V HN 0.565 nan 8.190 nan 0.000 0.455 135 A N -0.219 122.632 122.820 0.053 0.000 1.897 135 A HA 0.022 4.342 4.320 -0.000 0.000 0.215 135 A C 2.389 179.974 177.584 0.002 0.000 1.181 135 A CA 1.562 53.616 52.037 0.029 0.000 0.620 135 A CB -1.123 17.893 19.000 0.028 0.000 0.821 135 A HN 0.516 nan 8.150 nan 0.000 0.443 136 G N -0.381 108.410 108.800 -0.014 0.000 2.440 136 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.218 136 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.218 136 G C 1.492 176.354 174.900 -0.063 0.000 1.154 136 G CA 1.318 46.398 45.100 -0.033 0.000 0.767 136 G HN 0.303 nan 8.290 nan 0.000 0.552 137 V N 1.418 121.270 119.914 -0.103 0.000 2.358 137 V HA -0.099 4.021 4.120 -0.000 0.000 0.246 137 V C 3.300 179.219 176.094 -0.293 0.000 1.047 137 V CA 1.948 64.092 62.300 -0.261 0.000 1.035 137 V CB -0.745 30.907 31.823 -0.286 0.000 0.658 137 V HN 0.477 nan 8.190 nan 0.000 0.452 138 A N 0.410 123.152 122.820 -0.129 0.000 1.902 138 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 138 A C 2.027 179.601 177.584 -0.018 0.000 1.181 138 A CA 2.236 54.246 52.037 -0.044 0.000 0.623 138 A CB -0.815 18.224 19.000 0.066 0.000 0.818 138 A HN 0.698 nan 8.150 nan 0.000 0.443 139 N N 0.166 118.856 118.700 -0.016 0.000 2.142 139 N HA -0.048 4.692 4.740 -0.000 0.000 0.186 139 N C 1.952 177.481 175.510 0.033 0.000 1.023 139 N CA 1.039 54.100 53.050 0.018 0.000 0.852 139 N CB -0.263 38.232 38.487 0.015 0.000 0.998 139 N HN 0.489 nan 8.380 nan 0.000 0.424 140 A N 1.109 123.916 122.820 -0.021 0.000 1.902 140 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 140 A C 1.970 179.587 177.584 0.054 0.000 1.181 140 A CA 1.049 53.100 52.037 0.023 0.000 0.623 140 A CB -0.476 18.565 19.000 0.068 0.000 0.818 140 A HN 0.139 nan 8.150 nan 0.000 0.443 141 L N -0.886 120.253 121.223 -0.140 0.000 2.217 141 L HA -0.016 4.324 4.340 -0.000 0.000 0.211 141 L C 2.738 179.683 176.870 0.126 0.000 1.107 141 L CA 1.822 56.537 54.840 -0.209 0.000 0.783 141 L CB -1.344 40.161 42.059 -0.922 0.000 0.919 141 L HN 0.446 nan 8.230 nan 0.000 0.442 142 A N -2.243 120.652 122.820 0.125 0.000 2.123 142 A HA -0.155 4.165 4.320 -0.000 0.000 0.214 142 A C 2.159 179.877 177.584 0.224 0.000 1.152 142 A CA 0.430 52.496 52.037 0.049 0.000 0.728 142 A CB -0.765 18.210 19.000 -0.042 0.000 0.814 142 A HN 0.492 nan 8.150 nan 0.000 0.464 143 H N 0.684 119.842 119.070 0.146 0.000 2.325 143 H HA -0.146 4.410 4.556 -0.000 0.000 0.293 143 H C 0.609 176.062 175.328 0.207 0.000 1.106 143 H CA 1.808 57.945 56.048 0.149 0.000 1.247 143 H CB 0.209 30.035 29.762 0.106 0.000 1.359 143 H HN 0.223 nan 8.280 nan 0.000 0.488 144 K N 0.640 121.144 120.400 0.173 0.000 2.476 144 K HA 0.013 4.332 4.320 -0.000 0.000 0.196 144 K C -0.388 176.356 176.600 0.240 0.000 1.025 144 K CA -0.148 56.193 56.287 0.090 0.000 1.138 144 K CB -0.486 32.078 32.500 0.107 0.000 0.860 144 K HN 0.247 nan 8.250 nan 0.000 0.515 145 Y N 1.791 122.153 120.300 0.103 0.000 2.397 145 Y HA 0.055 4.605 4.550 -0.000 0.000 0.335 145 Y C 1.179 177.159 175.900 0.135 0.000 1.213 145 Y CA -0.092 58.071 58.100 0.106 0.000 1.391 145 Y CB 0.378 38.873 38.460 0.059 0.000 1.293 145 Y HN 0.302 nan 8.280 nan 0.000 0.557 146 H N 0.000 119.137 119.070 0.112 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.086 56.048 0.064 0.000 1.023 146 H CB 0.000 29.771 29.762 0.016 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496