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 1y5j_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLAVDP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.034 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 2 H N 2.561 121.607 119.070 -0.040 0.000 2.553 2 H HA 0.386 4.940 4.556 -0.002 0.000 0.222 2 H C -1.174 174.127 175.328 -0.046 0.000 1.779 2 H CA -0.448 55.578 56.048 -0.037 0.000 1.241 2 H CB 0.526 30.271 29.762 -0.028 0.000 1.647 2 H HN 0.416 nan 8.280 nan 0.000 0.523 3 L N 3.723 124.804 121.223 -0.236 0.000 2.268 3 L HA 0.069 4.407 4.340 -0.002 0.000 0.289 3 L C 0.917 177.595 176.870 -0.319 0.000 1.064 3 L CA -0.100 54.583 54.840 -0.262 0.000 0.824 3 L CB 1.117 43.072 42.059 -0.175 0.000 1.202 3 L HN 0.476 nan 8.230 nan 0.000 0.433 4 T N 2.101 116.429 114.554 -0.377 0.000 2.898 4 T HA 0.243 4.591 4.350 -0.002 0.000 0.301 4 T C -1.666 172.934 174.700 -0.167 0.000 1.049 4 T CA -1.325 60.610 62.100 -0.275 0.000 1.095 4 T CB 0.969 69.697 68.868 -0.233 0.000 0.976 4 T HN 0.405 nan 8.240 nan 0.000 0.539 5 P HA -0.189 nan 4.420 nan 0.000 0.216 5 P C 1.651 178.900 177.300 -0.085 0.000 1.157 5 P CA 1.334 64.380 63.100 -0.090 0.000 0.880 5 P CB 0.014 31.675 31.700 -0.065 0.000 0.791 6 E N 0.177 120.330 120.200 -0.079 0.000 2.204 6 E HA -0.193 4.156 4.350 -0.002 0.000 0.194 6 E C 1.703 178.254 176.600 -0.080 0.000 0.989 6 E CA 1.190 57.550 56.400 -0.067 0.000 0.824 6 E CB -0.913 28.755 29.700 -0.053 0.000 0.756 6 E HN 0.420 nan 8.360 nan 0.000 0.477 7 E N 1.015 121.150 120.200 -0.108 0.000 2.112 7 E HA -0.090 4.259 4.350 -0.002 0.000 0.190 7 E C 2.045 178.559 176.600 -0.142 0.000 0.979 7 E CA 0.759 57.084 56.400 -0.125 0.000 0.814 7 E CB 0.039 29.648 29.700 -0.150 0.000 0.762 7 E HN 0.135 nan 8.360 nan 0.000 0.460 8 K N 0.872 121.189 120.400 -0.138 0.000 2.097 8 K HA -0.127 4.192 4.320 -0.002 0.000 0.205 8 K C 2.280 178.816 176.600 -0.107 0.000 1.050 8 K CA 1.428 57.632 56.287 -0.140 0.000 0.938 8 K CB -0.052 32.372 32.500 -0.126 0.000 0.718 8 K HN 0.035 nan 8.250 nan 0.000 0.442 9 S N 0.078 115.731 115.700 -0.079 0.000 2.368 9 S HA -0.103 4.366 4.470 -0.002 0.000 0.224 9 S C 2.157 176.737 174.600 -0.032 0.000 1.029 9 S CA 1.037 59.208 58.200 -0.048 0.000 0.988 9 S CB -0.368 62.809 63.200 -0.038 0.000 0.838 9 S HN 0.370 nan 8.310 nan 0.000 0.462 10 A N 1.110 123.903 122.820 -0.045 0.000 1.933 10 A HA 0.091 4.409 4.320 -0.002 0.000 0.218 10 A C 2.438 180.028 177.584 0.009 0.000 1.175 10 A CA 1.600 53.625 52.037 -0.020 0.000 0.628 10 A CB -1.131 17.847 19.000 -0.038 0.000 0.814 10 A HN 0.481 nan 8.150 nan 0.000 0.444 11 V N -0.696 119.163 119.914 -0.091 0.000 2.261 11 V HA -0.225 3.893 4.120 -0.002 0.000 0.246 11 V C 2.782 178.911 176.094 0.058 0.000 1.047 11 V CA 2.556 64.726 62.300 -0.217 0.000 1.015 11 V CB -1.023 30.535 31.823 -0.442 0.000 0.642 11 V HN 0.594 nan 8.190 nan 0.000 0.446 12 T N -0.092 114.476 114.554 0.023 0.000 2.708 12 T HA -0.155 4.193 4.350 -0.002 0.000 0.266 12 T C 1.997 176.782 174.700 0.142 0.000 1.037 12 T CA 1.654 63.806 62.100 0.087 0.000 1.146 12 T CB -0.370 68.502 68.868 0.006 0.000 0.865 12 T HN 0.567 nan 8.240 nan 0.000 0.435 13 A N 0.838 123.712 122.820 0.090 0.000 1.877 13 A HA -0.020 4.298 4.320 -0.002 0.000 0.216 13 A C 2.225 179.857 177.584 0.081 0.000 1.186 13 A CA 1.389 53.469 52.037 0.072 0.000 0.620 13 A CB -0.808 18.214 19.000 0.038 0.000 0.822 13 A HN 0.438 nan 8.150 nan 0.000 0.443 14 L N -1.550 119.732 121.223 0.099 0.000 2.109 14 L HA -0.059 4.280 4.340 -0.002 0.000 0.207 14 L C 2.256 179.175 176.870 0.082 0.000 1.086 14 L CA 1.382 56.204 54.840 -0.030 0.000 0.760 14 L CB -0.426 41.608 42.059 -0.042 0.000 0.910 14 L HN 0.677 nan 8.230 nan 0.000 0.437 15 W N 0.288 121.658 121.300 0.117 0.000 2.387 15 W HA -0.152 4.506 4.660 -0.003 0.000 0.272 15 W C 1.871 178.463 176.519 0.122 0.000 1.224 15 W CA 1.144 58.588 57.345 0.165 0.000 1.210 15 W CB -0.224 29.361 29.460 0.207 0.000 1.125 15 W HN 0.392 nan 8.180 nan 0.000 0.572 16 G N 0.576 109.477 108.800 0.169 0.000 2.432 16 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.219 16 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.219 16 G C 1.504 176.424 174.900 0.034 0.000 1.135 16 G CA 0.666 45.820 45.100 0.091 0.000 0.767 16 G HN 0.245 nan 8.290 nan 0.000 0.550 17 K N -0.160 120.273 120.400 0.054 0.000 2.400 17 K HA 0.198 4.516 4.320 -0.002 0.000 0.194 17 K C 0.276 176.957 176.600 0.135 0.000 1.033 17 K CA -0.252 56.118 56.287 0.140 0.000 1.021 17 K CB 0.690 33.377 32.500 0.313 0.000 0.808 17 K HN 0.142 nan 8.250 nan 0.000 0.505 18 V N 2.860 122.743 119.914 -0.053 0.000 2.686 18 V HA 0.001 4.120 4.120 -0.002 0.000 0.295 18 V C 0.212 176.161 176.094 -0.241 0.000 1.055 18 V CA -0.642 61.521 62.300 -0.228 0.000 1.050 18 V CB 1.041 32.394 31.823 -0.783 0.000 0.984 18 V HN 0.221 nan 8.190 nan 0.000 0.482 19 N N 3.922 122.514 118.700 -0.180 0.000 2.801 19 N HA 0.086 4.825 4.740 -0.002 0.000 0.235 19 N C 0.778 176.205 175.510 -0.138 0.000 1.069 19 N CA 0.048 53.025 53.050 -0.122 0.000 0.946 19 N CB 1.246 39.689 38.487 -0.074 0.000 1.212 19 N HN 0.528 nan 8.380 nan 0.000 0.509 20 V N 2.046 121.878 119.914 -0.136 0.000 2.380 20 V HA -0.238 3.881 4.120 -0.002 0.000 0.251 20 V C 1.306 177.384 176.094 -0.027 0.000 1.063 20 V CA 2.019 64.278 62.300 -0.069 0.000 1.055 20 V CB -0.294 31.563 31.823 0.056 0.000 0.657 20 V HN 0.454 nan 8.190 nan 0.000 0.455 21 D N 0.161 120.549 120.400 -0.020 0.000 2.103 21 D HA -0.258 4.381 4.640 -0.002 0.000 0.190 21 D C 2.086 178.373 176.300 -0.022 0.000 0.997 21 D CA 2.304 56.298 54.000 -0.011 0.000 0.833 21 D CB -0.280 40.514 40.800 -0.010 0.000 0.961 21 D HN 0.800 nan 8.370 nan 0.000 0.447 22 E N 0.420 120.601 120.200 -0.032 0.000 2.031 22 E HA -0.138 4.210 4.350 -0.002 0.000 0.193 22 E C 2.262 178.837 176.600 -0.041 0.000 0.994 22 E CA 0.806 57.192 56.400 -0.022 0.000 0.800 22 E CB 0.095 29.790 29.700 -0.009 0.000 0.752 22 E HN -0.035 nan 8.360 nan 0.000 0.447 23 V N 0.626 120.479 119.914 -0.102 0.000 2.407 23 V HA -0.203 3.916 4.120 -0.002 0.000 0.248 23 V C 2.323 178.351 176.094 -0.111 0.000 1.055 23 V CA 1.885 64.076 62.300 -0.181 0.000 1.049 23 V CB -0.876 30.774 31.823 -0.289 0.000 0.662 23 V HN 0.536 nan 8.190 nan 0.000 0.455 24 G N 0.059 108.822 108.800 -0.062 0.000 2.446 24 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.217 24 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.217 24 G C 1.631 176.513 174.900 -0.031 0.000 1.168 24 G CA 0.984 46.064 45.100 -0.032 0.000 0.771 24 G HN 0.583 nan 8.290 nan 0.000 0.551 25 G N 0.030 108.814 108.800 -0.026 0.000 2.422 25 G HA2 -0.104 3.854 3.960 -0.002 0.000 0.218 25 G HA3 -0.104 3.854 3.960 -0.002 0.000 0.218 25 G C 1.640 176.526 174.900 -0.024 0.000 1.146 25 G CA 0.983 46.072 45.100 -0.019 0.000 0.769 25 G HN 0.439 nan 8.290 nan 0.000 0.547 26 E N 0.420 120.602 120.200 -0.030 0.000 2.072 26 E HA -0.026 4.323 4.350 -0.002 0.000 0.190 26 E C 2.957 179.529 176.600 -0.047 0.000 0.982 26 E CA 0.807 57.191 56.400 -0.027 0.000 0.803 26 E CB -0.110 29.588 29.700 -0.004 0.000 0.755 26 E HN 0.364 nan 8.360 nan 0.000 0.453 27 A N 1.170 123.952 122.820 -0.064 0.000 1.873 27 A HA -0.156 4.163 4.320 -0.002 0.000 0.215 27 A C 2.175 179.741 177.584 -0.030 0.000 1.186 27 A CA 0.985 52.986 52.037 -0.060 0.000 0.616 27 A CB -0.574 18.375 19.000 -0.084 0.000 0.823 27 A HN 0.221 nan 8.150 nan 0.000 0.442 28 L N -0.003 121.206 121.223 -0.023 0.000 2.027 28 L HA 0.008 4.347 4.340 -0.002 0.000 0.206 28 L C 2.479 179.332 176.870 -0.029 0.000 1.074 28 L CA 2.243 57.076 54.840 -0.010 0.000 0.745 28 L CB -0.987 41.074 42.059 0.002 0.000 0.898 28 L HN 0.325 nan 8.230 nan 0.000 0.433 29 G N -0.867 107.915 108.800 -0.031 0.000 2.491 29 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.218 29 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.218 29 G C 1.778 176.651 174.900 -0.046 0.000 1.180 29 G CA 0.894 45.974 45.100 -0.035 0.000 0.774 29 G HN 0.362 nan 8.290 nan 0.000 0.562 30 R N -0.600 119.870 120.500 -0.051 0.000 2.120 30 R HA -0.006 4.332 4.340 -0.002 0.000 0.234 30 R C 2.527 178.781 176.300 -0.076 0.000 1.123 30 R CA 1.102 57.157 56.100 -0.075 0.000 0.975 30 R CB -0.416 29.837 30.300 -0.078 0.000 0.866 30 R HN 0.400 nan 8.270 nan 0.000 0.446 31 L N 1.017 122.228 121.223 -0.020 0.000 2.017 31 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 31 L C 1.869 178.732 176.870 -0.012 0.000 1.073 31 L CA 1.668 56.535 54.840 0.044 0.000 0.745 31 L CB -0.236 41.873 42.059 0.084 0.000 0.894 31 L HN 0.124 nan 8.230 nan 0.000 0.432 32 L N -1.672 119.538 121.223 -0.022 0.000 2.201 32 L HA -0.147 4.191 4.340 -0.002 0.000 0.212 32 L C 2.242 179.071 176.870 -0.068 0.000 1.105 32 L CA 0.616 55.443 54.840 -0.022 0.000 0.775 32 L CB -0.615 41.439 42.059 -0.008 0.000 0.913 32 L HN 0.174 nan 8.230 nan 0.000 0.440 33 V N -1.202 118.652 119.914 -0.100 0.000 2.426 33 V HA -0.113 4.006 4.120 -0.002 0.000 0.242 33 V C 2.294 178.256 176.094 -0.220 0.000 1.036 33 V CA 0.924 63.150 62.300 -0.124 0.000 1.044 33 V CB 0.279 32.041 31.823 -0.102 0.000 0.688 33 V HN 0.130 nan 8.190 nan 0.000 0.462 34 V N -1.261 118.444 119.914 -0.349 0.000 2.453 34 V HA -0.112 4.007 4.120 -0.002 0.000 0.247 34 V C 0.729 176.271 176.094 -0.920 0.000 1.048 34 V CA 1.341 63.251 62.300 -0.650 0.000 1.049 34 V CB -0.593 30.744 31.823 -0.810 0.000 0.672 34 V HN 0.614 nan 8.190 nan 0.000 0.457 35 Y N 0.066 120.126 120.300 -0.400 0.000 2.748 35 Y HA 0.402 4.950 4.550 -0.003 0.000 0.359 35 Y C -1.762 173.687 175.900 -0.752 0.000 1.030 35 Y CA -3.152 54.375 58.100 -0.955 0.000 1.169 35 Y CB 0.374 38.137 38.460 -1.162 0.000 1.127 35 Y HN 0.137 nan 8.280 nan 0.000 0.644 36 P HA -0.189 nan 4.420 nan 0.000 0.223 36 P C 1.187 178.514 177.300 0.046 0.000 1.144 36 P CA 1.475 64.544 63.100 -0.052 0.000 0.783 36 P CB -0.068 31.652 31.700 0.034 0.000 0.771 37 W N 0.968 122.322 121.300 0.090 0.000 2.392 37 W HA -0.107 4.552 4.660 -0.003 0.000 0.279 37 W C 1.682 178.219 176.519 0.030 0.000 1.225 37 W CA 1.586 58.953 57.345 0.036 0.000 1.233 37 W CB -2.533 26.944 29.460 0.027 0.000 1.122 37 W HN -0.047 nan 8.180 nan 0.000 0.561 38 T N -1.296 113.205 114.554 -0.088 0.000 3.025 38 T HA -0.185 4.163 4.350 -0.002 0.000 0.270 38 T C 1.476 176.306 174.700 0.217 0.000 1.126 38 T CA 1.523 63.685 62.100 0.104 0.000 1.105 38 T CB -0.562 68.338 68.868 0.054 0.000 0.884 38 T HN 0.494 nan 8.240 nan 0.000 0.522 39 Q N 0.943 120.822 119.800 0.132 0.000 2.437 39 Q HA -0.035 4.304 4.340 -0.002 0.000 0.210 39 Q C 2.507 178.507 176.000 0.001 0.000 0.972 39 Q CA 0.795 56.704 55.803 0.176 0.000 0.903 39 Q CB -0.269 28.533 28.738 0.108 0.000 0.967 39 Q HN 0.770 nan 8.270 nan 0.000 0.486 40 R N -0.030 120.358 120.500 -0.186 0.000 2.170 40 R HA -0.163 4.176 4.340 -0.002 0.000 0.242 40 R C 0.985 176.913 176.300 -0.620 0.000 1.145 40 R CA 1.545 57.388 56.100 -0.428 0.000 0.984 40 R CB -0.505 29.445 30.300 -0.583 0.000 0.869 40 R HN 0.224 nan 8.270 nan 0.000 0.455 41 F N -0.276 119.392 119.950 -0.470 0.000 2.776 41 F HA 0.244 4.771 4.527 0.000 0.000 0.300 41 F C 0.517 175.682 175.800 -1.057 0.000 1.116 41 F CA 0.010 57.520 58.000 -0.818 0.000 1.375 41 F CB 0.351 38.664 39.000 -1.145 0.000 1.109 41 F HN -0.119 nan 8.300 nan 0.000 0.585 42 F N 0.234 120.056 119.950 -0.212 0.000 2.881 42 F HA 0.183 4.709 4.527 -0.003 0.000 0.343 42 F C 1.503 177.162 175.800 -0.235 0.000 1.233 42 F CA -0.560 57.134 58.000 -0.509 0.000 1.262 42 F CB -0.395 38.113 39.000 -0.821 0.000 0.980 42 F HN 0.035 nan 8.300 nan 0.000 0.506 43 E N -0.391 119.788 120.200 -0.034 0.000 2.418 43 E HA -0.131 4.218 4.350 -0.002 0.000 0.197 43 E C 1.522 178.179 176.600 0.095 0.000 1.026 43 E CA 1.224 57.644 56.400 0.033 0.000 0.862 43 E CB -0.165 29.531 29.700 -0.006 0.000 0.799 43 E HN 0.415 nan 8.360 nan 0.000 0.518 44 S N -0.329 115.452 115.700 0.135 0.000 2.575 44 S HA 0.114 4.582 4.470 -0.002 0.000 0.215 44 S C 1.347 176.165 174.600 0.363 0.000 0.966 44 S CA -0.447 57.876 58.200 0.204 0.000 0.911 44 S CB -0.645 62.665 63.200 0.183 0.000 0.780 44 S HN 0.324 nan 8.310 nan 0.000 0.514 45 F N 2.232 122.241 119.950 0.098 0.000 2.710 45 F HA 0.298 4.823 4.527 -0.002 0.000 0.298 45 F C 1.960 177.789 175.800 0.050 0.000 1.137 45 F CA 0.067 58.114 58.000 0.079 0.000 1.444 45 F CB 0.098 39.152 39.000 0.091 0.000 1.111 45 F HN 0.575 nan 8.300 nan 0.000 0.580 46 G N 0.746 109.680 108.800 0.225 0.000 2.475 46 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.223 46 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.223 46 G C -0.983 173.984 174.900 0.113 0.000 1.201 46 G CA -0.329 44.847 45.100 0.127 0.000 0.962 46 G HN 0.169 nan 8.290 nan 0.000 0.586 47 D N 1.225 121.673 120.400 0.079 0.000 2.346 47 D HA 0.443 5.082 4.640 -0.002 0.000 0.260 47 D C 1.257 177.596 176.300 0.065 0.000 1.252 47 D CA 0.224 54.259 54.000 0.060 0.000 0.895 47 D CB 0.010 40.834 40.800 0.038 0.000 1.097 47 D HN 0.468 nan 8.370 nan 0.000 0.489 48 L N 3.036 124.298 121.223 0.065 0.000 3.229 48 L HA 0.077 4.416 4.340 -0.002 0.000 0.286 48 L C 1.942 178.834 176.870 0.037 0.000 1.239 48 L CA -0.143 54.732 54.840 0.059 0.000 1.035 48 L CB 0.121 42.229 42.059 0.083 0.000 1.408 48 L HN 0.381 nan 8.230 nan 0.000 0.593 49 S N -0.794 114.925 115.700 0.031 0.000 2.400 49 S HA -0.084 4.385 4.470 -0.002 0.000 0.232 49 S C 1.060 175.667 174.600 0.012 0.000 1.025 49 S CA 1.184 59.397 58.200 0.022 0.000 0.993 49 S CB -0.480 62.732 63.200 0.020 0.000 0.808 49 S HN 0.528 nan 8.310 nan 0.000 0.478 50 T N -3.659 110.900 114.554 0.008 0.000 2.865 50 T HA 0.600 4.949 4.350 -0.002 0.000 0.294 50 T C -2.795 171.901 174.700 -0.007 0.000 1.119 50 T CA -1.744 60.355 62.100 -0.001 0.000 1.007 50 T CB 1.491 70.358 68.868 -0.002 0.000 1.225 50 T HN -0.177 nan 8.240 nan 0.000 0.515 51 P HA -0.045 nan 4.420 nan 0.000 0.215 51 P C 1.009 178.297 177.300 -0.020 0.000 1.153 51 P CA 1.121 64.206 63.100 -0.026 0.000 0.853 51 P CB 0.001 31.680 31.700 -0.036 0.000 0.788 52 D N -0.466 119.925 120.400 -0.015 0.000 2.144 52 D HA -0.093 4.546 4.640 -0.002 0.000 0.200 52 D C 1.996 178.291 176.300 -0.008 0.000 0.978 52 D CA 1.419 55.411 54.000 -0.013 0.000 0.833 52 D CB -0.505 40.288 40.800 -0.012 0.000 0.961 52 D HN 0.087 nan 8.370 nan 0.000 0.470 53 A N 1.002 123.821 122.820 -0.002 0.000 1.908 53 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 53 A C 2.560 180.150 177.584 0.011 0.000 1.181 53 A CA 1.224 53.265 52.037 0.006 0.000 0.627 53 A CB -0.670 18.338 19.000 0.013 0.000 0.818 53 A HN 0.129 nan 8.150 nan 0.000 0.445 54 V N -0.179 119.740 119.914 0.007 0.000 2.273 54 V HA -0.217 3.902 4.120 -0.002 0.000 0.242 54 V C 2.638 178.730 176.094 -0.002 0.000 1.035 54 V CA 1.850 64.156 62.300 0.010 0.000 1.013 54 V CB -0.629 31.193 31.823 -0.001 0.000 0.652 54 V HN 0.487 nan 8.190 nan 0.000 0.452 55 M N 0.673 120.265 119.600 -0.013 0.000 2.202 55 M HA -0.095 4.384 4.480 -0.002 0.000 0.262 55 M C 2.097 178.387 176.300 -0.016 0.000 1.063 55 M CA 2.036 57.325 55.300 -0.018 0.000 1.097 55 M CB -1.705 30.882 32.600 -0.023 0.000 1.382 55 M HN 0.462 nan 8.290 nan 0.000 0.413 56 G N -0.275 108.516 108.800 -0.014 0.000 2.838 56 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.210 56 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.210 56 G C 0.697 175.584 174.900 -0.021 0.000 1.153 56 G CA -0.252 44.838 45.100 -0.017 0.000 0.778 56 G HN 0.407 nan 8.290 nan 0.000 0.539 57 N N 1.662 120.351 118.700 -0.019 0.000 2.414 57 N HA 0.048 4.786 4.740 -0.002 0.000 0.268 57 N C -1.097 174.373 175.510 -0.067 0.000 1.286 57 N CA -1.380 51.651 53.050 -0.031 0.000 0.896 57 N CB 1.859 40.344 38.487 -0.003 0.000 1.093 57 N HN -0.022 nan 8.380 nan 0.000 0.480 58 P HA -0.151 nan 4.420 nan 0.000 0.218 58 P C 0.798 178.003 177.300 -0.159 0.000 1.148 58 P CA 1.487 64.532 63.100 -0.091 0.000 0.822 58 P CB 0.389 32.044 31.700 -0.075 0.000 0.784 59 K N -0.505 119.737 120.400 -0.263 0.000 2.097 59 K HA -0.049 4.270 4.320 -0.002 0.000 0.205 59 K C 2.068 178.309 176.600 -0.599 0.000 1.050 59 K CA 0.998 56.943 56.287 -0.569 0.000 0.938 59 K CB -0.559 31.390 32.500 -0.920 0.000 0.718 59 K HN -0.022 nan 8.250 nan 0.000 0.442 60 V N 1.929 121.674 119.914 -0.282 0.000 2.358 60 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 60 V C 2.029 178.114 176.094 -0.014 0.000 1.047 60 V CA 1.628 63.912 62.300 -0.027 0.000 1.035 60 V CB -0.333 31.509 31.823 0.031 0.000 0.658 60 V HN 0.281 nan 8.190 nan 0.000 0.452 61 K N 0.474 120.846 120.400 -0.048 0.000 2.057 61 K HA -0.149 4.169 4.320 -0.002 0.000 0.207 61 K C 2.303 178.892 176.600 -0.018 0.000 1.049 61 K CA 1.610 57.880 56.287 -0.029 0.000 0.931 61 K CB -0.452 32.026 32.500 -0.036 0.000 0.714 61 K HN 0.471 nan 8.250 nan 0.000 0.440 62 A N 0.979 123.776 122.820 -0.039 0.000 1.898 62 A HA -0.200 4.119 4.320 -0.002 0.000 0.216 62 A C 1.975 179.591 177.584 0.054 0.000 1.181 62 A CA 1.648 53.680 52.037 -0.009 0.000 0.620 62 A CB -0.660 18.312 19.000 -0.046 0.000 0.819 62 A HN 0.335 nan 8.150 nan 0.000 0.442 63 H N -0.397 118.665 119.070 -0.012 0.000 2.357 63 H HA 0.028 4.583 4.556 -0.002 0.000 0.301 63 H C 2.214 177.601 175.328 0.097 0.000 1.082 63 H CA 1.641 57.753 56.048 0.106 0.000 1.342 63 H CB -0.538 29.391 29.762 0.278 0.000 1.389 63 H HN 0.347 nan 8.280 nan 0.000 0.511 64 G N 0.603 109.426 108.800 0.038 0.000 2.440 64 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.218 64 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.218 64 G C 1.694 176.580 174.900 -0.023 0.000 1.154 64 G CA 0.991 46.084 45.100 -0.012 0.000 0.767 64 G HN 0.489 nan 8.290 nan 0.000 0.552 65 K N 0.677 121.072 120.400 -0.008 0.000 2.097 65 K HA -0.093 4.226 4.320 -0.002 0.000 0.206 65 K C 2.360 178.972 176.600 0.020 0.000 1.049 65 K CA 1.595 57.889 56.287 0.012 0.000 0.933 65 K CB -0.235 32.273 32.500 0.013 0.000 0.717 65 K HN 0.324 nan 8.250 nan 0.000 0.442 66 K N 0.501 120.891 120.400 -0.017 0.000 2.001 66 K HA -0.101 4.218 4.320 -0.002 0.000 0.208 66 K C 1.985 178.582 176.600 -0.006 0.000 1.048 66 K CA 1.455 57.733 56.287 -0.015 0.000 0.932 66 K CB -0.023 32.441 32.500 -0.060 0.000 0.715 66 K HN 0.021 nan 8.250 nan 0.000 0.437 67 V N 1.931 121.790 119.914 -0.090 0.000 2.287 67 V HA -0.271 3.848 4.120 -0.002 0.000 0.248 67 V C 2.371 178.538 176.094 0.121 0.000 1.053 67 V CA 1.580 63.883 62.300 0.005 0.000 1.027 67 V CB -0.352 31.448 31.823 -0.039 0.000 0.646 67 V HN 0.419 nan 8.190 nan 0.000 0.447 68 L N 0.070 121.356 121.223 0.106 0.000 2.201 68 L HA -0.068 4.271 4.340 -0.002 0.000 0.212 68 L C 2.437 179.494 176.870 0.311 0.000 1.105 68 L CA 1.622 56.583 54.840 0.201 0.000 0.775 68 L CB -1.030 41.110 42.059 0.136 0.000 0.913 68 L HN 0.503 nan 8.230 nan 0.000 0.440 69 G N -0.548 108.378 108.800 0.210 0.000 2.433 69 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.216 69 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.216 69 G C 1.704 176.739 174.900 0.224 0.000 1.186 69 G CA 0.756 45.977 45.100 0.202 0.000 0.779 69 G HN 0.484 nan 8.290 nan 0.000 0.543 70 A N 0.148 123.100 122.820 0.221 0.000 1.933 70 A HA 0.080 4.398 4.320 -0.002 0.000 0.218 70 A C 2.179 179.974 177.584 0.352 0.000 1.175 70 A CA 1.507 53.687 52.037 0.239 0.000 0.628 70 A CB -0.528 18.628 19.000 0.260 0.000 0.814 70 A HN 0.411 nan 8.150 nan 0.000 0.444 71 F N 1.049 121.133 119.950 0.224 0.000 2.102 71 F HA -0.169 4.357 4.527 -0.002 0.000 0.298 71 F C 2.597 178.453 175.800 0.094 0.000 1.105 71 F CA 1.935 60.051 58.000 0.194 0.000 1.239 71 F CB -0.171 38.889 39.000 0.101 0.000 0.991 71 F HN 0.204 nan 8.300 nan 0.000 0.474 72 S N 0.259 116.198 115.700 0.398 0.000 2.370 72 S HA -0.229 4.240 4.470 -0.002 0.000 0.226 72 S C 1.483 176.126 174.600 0.072 0.000 1.033 72 S CA 1.603 59.967 58.200 0.273 0.000 1.011 72 S CB -0.522 62.991 63.200 0.522 0.000 0.852 72 S HN 0.449 nan 8.310 nan 0.000 0.457 73 D N 1.041 121.498 120.400 0.095 0.000 2.182 73 D HA -0.039 4.599 4.640 -0.002 0.000 0.201 73 D C 2.087 178.387 176.300 0.001 0.000 0.986 73 D CA 1.163 55.191 54.000 0.047 0.000 0.847 73 D CB -0.804 40.005 40.800 0.015 0.000 0.942 73 D HN 0.460 nan 8.370 nan 0.000 0.467 74 G N 0.539 109.279 108.800 -0.100 0.000 2.422 74 G HA2 -0.189 3.769 3.960 -0.002 0.000 0.218 74 G HA3 -0.189 3.769 3.960 -0.002 0.000 0.218 74 G C 1.571 176.356 174.900 -0.190 0.000 1.146 74 G CA 0.080 45.090 45.100 -0.150 0.000 0.769 74 G HN 0.270 nan 8.290 nan 0.000 0.547 75 L N 0.574 121.605 121.223 -0.320 0.000 2.450 75 L HA 0.004 4.343 4.340 -0.002 0.000 0.224 75 L C 2.869 179.579 176.870 -0.268 0.000 1.149 75 L CA 0.840 55.454 54.840 -0.377 0.000 0.816 75 L CB -0.217 41.505 42.059 -0.561 0.000 0.932 75 L HN 0.369 nan 8.230 nan 0.000 0.449 76 A N -1.727 120.938 122.820 -0.259 0.000 2.308 76 A HA 0.035 4.353 4.320 -0.002 0.000 0.217 76 A C 0.352 177.493 177.584 -0.739 0.000 1.216 76 A CA 0.086 51.869 52.037 -0.424 0.000 0.864 76 A CB -0.332 18.415 19.000 -0.422 0.000 0.902 76 A HN 0.519 nan 8.150 nan 0.000 0.499 77 H N -1.477 117.502 119.070 -0.152 0.000 2.779 77 H HA 0.277 4.832 4.556 -0.002 0.000 0.230 77 H C 0.498 175.742 175.328 -0.141 0.000 1.365 77 H CA -0.526 55.436 56.048 -0.143 0.000 1.086 77 H CB 0.307 29.969 29.762 -0.166 0.000 2.038 77 H HN 0.149 nan 8.280 nan 0.000 0.558 78 L N 0.535 121.700 121.223 -0.097 0.000 2.353 78 L HA -0.114 4.225 4.340 -0.002 0.000 0.220 78 L C 1.387 178.212 176.870 -0.076 0.000 1.133 78 L CA 1.486 56.260 54.840 -0.110 0.000 0.798 78 L CB -0.188 41.780 42.059 -0.151 0.000 0.922 78 L HN 0.449 nan 8.230 nan 0.000 0.445 79 D N -1.176 119.190 120.400 -0.056 0.000 2.183 79 D HA -0.061 4.578 4.640 -0.002 0.000 0.205 79 D C 0.764 177.044 176.300 -0.034 0.000 0.962 79 D CA 0.696 54.670 54.000 -0.043 0.000 0.849 79 D CB 0.168 40.947 40.800 -0.035 0.000 0.978 79 D HN 0.156 nan 8.370 nan 0.000 0.488 80 N N 0.039 118.725 118.700 -0.023 0.000 2.733 80 N HA 0.158 4.897 4.740 -0.002 0.000 0.271 80 N C 0.502 175.977 175.510 -0.058 0.000 1.720 80 N CA -0.045 52.978 53.050 -0.044 0.000 0.803 80 N CB 0.136 38.596 38.487 -0.045 0.000 1.208 80 N HN -0.038 nan 8.380 nan 0.000 0.498 81 L N 0.447 121.650 121.223 -0.033 0.000 2.056 81 L HA -0.050 4.289 4.340 -0.002 0.000 0.207 81 L C 2.049 178.951 176.870 0.053 0.000 1.078 81 L CA 0.968 55.839 54.840 0.052 0.000 0.749 81 L CB -0.115 41.987 42.059 0.072 0.000 0.901 81 L HN 0.356 nan 8.230 nan 0.000 0.433 82 K N 0.087 120.433 120.400 -0.090 0.000 2.032 82 K HA -0.151 4.167 4.320 -0.002 0.000 0.209 82 K C 2.110 178.587 176.600 -0.204 0.000 1.048 82 K CA 1.525 57.630 56.287 -0.302 0.000 0.927 82 K CB -0.549 31.665 32.500 -0.477 0.000 0.712 82 K HN 0.406 nan 8.250 nan 0.000 0.441 83 G N 0.782 109.500 108.800 -0.137 0.000 2.404 83 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.215 83 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.215 83 G C 1.521 176.345 174.900 -0.126 0.000 1.174 83 G CA 1.240 46.283 45.100 -0.095 0.000 0.780 83 G HN 0.204 nan 8.290 nan 0.000 0.537 84 T N 0.948 115.368 114.554 -0.223 0.000 2.635 84 T HA -0.139 4.209 4.350 -0.002 0.000 0.267 84 T C 1.796 176.221 174.700 -0.459 0.000 1.040 84 T CA 1.253 63.088 62.100 -0.441 0.000 1.156 84 T CB -0.352 68.139 68.868 -0.629 0.000 0.863 84 T HN 0.283 nan 8.240 nan 0.000 0.430 85 F N 0.573 120.482 119.950 -0.068 0.000 2.732 85 F HA 0.436 4.962 4.527 -0.002 0.000 0.303 85 F C 2.117 177.959 175.800 0.070 0.000 1.110 85 F CA -0.337 57.648 58.000 -0.025 0.000 1.355 85 F CB -0.239 38.719 39.000 -0.070 0.000 1.081 85 F HN 0.105 nan 8.300 nan 0.000 0.565 86 A N 0.556 123.526 122.820 0.250 0.000 1.883 86 A HA -0.241 4.078 4.320 -0.002 0.000 0.217 86 A C 2.365 180.041 177.584 0.154 0.000 1.186 86 A CA 2.537 54.756 52.037 0.302 0.000 0.624 86 A CB -1.283 17.880 19.000 0.272 0.000 0.822 86 A HN 0.393 nan 8.150 nan 0.000 0.444 87 T N -1.972 112.644 114.554 0.103 0.000 2.821 87 T HA -0.074 4.274 4.350 -0.002 0.000 0.267 87 T C 1.685 176.456 174.700 0.119 0.000 1.046 87 T CA 1.361 63.509 62.100 0.079 0.000 1.139 87 T CB -0.330 68.566 68.868 0.047 0.000 0.871 87 T HN 0.102 nan 8.240 nan 0.000 0.454 88 L N 1.432 122.758 121.223 0.172 0.000 2.109 88 L HA 0.130 4.469 4.340 -0.002 0.000 0.207 88 L C 2.905 179.945 176.870 0.284 0.000 1.086 88 L CA 1.262 56.258 54.840 0.260 0.000 0.760 88 L CB -1.259 40.973 42.059 0.288 0.000 0.910 88 L HN 0.365 nan 8.230 nan 0.000 0.437 89 S N -0.775 115.044 115.700 0.198 0.000 2.353 89 S HA -0.244 4.224 4.470 -0.002 0.000 0.222 89 S C 1.954 176.611 174.600 0.095 0.000 1.035 89 S CA 1.687 59.996 58.200 0.181 0.000 1.025 89 S CB -0.174 63.119 63.200 0.155 0.000 0.902 89 S HN 0.517 nan 8.310 nan 0.000 0.440 90 E N 0.005 120.231 120.200 0.044 0.000 2.085 90 E HA -0.186 4.162 4.350 -0.002 0.000 0.194 90 E C 2.105 178.697 176.600 -0.013 0.000 0.994 90 E CA 1.470 57.861 56.400 -0.014 0.000 0.801 90 E CB -0.271 29.432 29.700 0.004 0.000 0.743 90 E HN 0.467 nan 8.360 nan 0.000 0.453 91 L N 0.190 121.448 121.223 0.058 0.000 2.027 91 L HA -0.181 4.158 4.340 -0.002 0.000 0.206 91 L C 2.029 178.890 176.870 -0.016 0.000 1.074 91 L CA 1.877 56.733 54.840 0.026 0.000 0.745 91 L CB -0.260 41.830 42.059 0.052 0.000 0.898 91 L HN 0.106 nan 8.230 nan 0.000 0.433 92 H N -1.919 117.173 119.070 0.036 0.000 2.421 92 H HA -0.196 4.359 4.556 -0.002 0.000 0.298 92 H C 2.318 177.615 175.328 -0.051 0.000 1.087 92 H CA 1.782 57.894 56.048 0.107 0.000 1.330 92 H CB -0.557 29.451 29.762 0.410 0.000 1.388 92 H HN 0.566 nan 8.280 nan 0.000 0.526 93 C N 0.349 119.460 119.300 -0.316 0.000 2.863 93 C HA -0.098 4.361 4.460 -0.002 0.000 0.288 93 C C 2.352 177.170 174.990 -0.287 0.000 1.289 93 C CA 1.058 59.636 59.018 -0.732 0.000 1.720 93 C CB -0.515 26.515 27.740 -1.183 0.000 2.153 93 C HN 0.550 nan 8.230 nan 0.000 0.497 94 D N 0.306 120.592 120.400 -0.190 0.000 2.117 94 D HA -0.074 4.565 4.640 -0.002 0.000 0.198 94 D C 2.145 178.414 176.300 -0.051 0.000 0.982 94 D CA 1.414 55.367 54.000 -0.078 0.000 0.828 94 D CB -0.297 40.501 40.800 -0.004 0.000 0.967 94 D HN 0.432 nan 8.370 nan 0.000 0.464 95 K N -0.291 120.078 120.400 -0.051 0.000 2.190 95 K HA 0.239 4.557 4.320 -0.002 0.000 0.202 95 K C 2.123 178.698 176.600 -0.040 0.000 1.045 95 K CA 0.215 56.480 56.287 -0.037 0.000 0.976 95 K CB 0.006 32.486 32.500 -0.034 0.000 0.849 95 K HN 0.044 nan 8.250 nan 0.000 0.468 96 L N -0.308 120.876 121.223 -0.065 0.000 2.307 96 L HA 0.280 4.619 4.340 -0.002 0.000 0.211 96 L C 0.551 177.425 176.870 0.007 0.000 1.099 96 L CA 0.337 55.137 54.840 -0.065 0.000 0.816 96 L CB -0.396 41.552 42.059 -0.185 0.000 0.952 96 L HN 0.126 nan 8.230 nan 0.000 0.455 97 A N 0.678 123.509 122.820 0.017 0.000 2.610 97 A HA -0.134 4.184 4.320 -0.002 0.000 0.299 97 A C 0.071 177.759 177.584 0.174 0.000 1.487 97 A CA 0.236 52.323 52.037 0.083 0.000 0.743 97 A CB -2.260 16.785 19.000 0.074 0.000 1.070 97 A HN 0.105 nan 8.150 nan 0.000 0.439 98 V N 1.903 121.887 119.914 0.117 0.000 2.364 98 V HA 0.309 4.427 4.120 -0.002 0.000 0.272 98 V C 0.684 176.769 176.094 -0.016 0.000 1.036 98 V CA -0.144 62.089 62.300 -0.113 0.000 0.880 98 V CB 1.512 33.120 31.823 -0.358 0.000 0.991 98 V HN 0.702 nan 8.190 nan 0.000 0.460 99 D N 7.596 127.996 120.400 -0.000 0.000 2.487 99 D HA 0.070 4.709 4.640 -0.002 0.000 0.243 99 D C -1.507 174.509 176.300 -0.472 0.000 1.154 99 D CA -1.586 52.342 54.000 -0.120 0.000 0.876 99 D CB 1.821 42.622 40.800 0.002 0.000 1.161 99 D HN 0.230 nan 8.370 nan 0.000 0.478 100 P HA -0.132 nan 4.420 nan 0.000 0.221 100 P C 0.936 177.930 177.300 -0.510 0.000 1.145 100 P CA 0.765 63.385 63.100 -0.801 0.000 0.795 100 P CB 0.267 31.647 31.700 -0.534 0.000 0.775 101 E N 0.466 120.481 120.200 -0.308 0.000 2.209 101 E HA -0.207 4.141 4.350 -0.002 0.000 0.196 101 E C 1.522 178.017 176.600 -0.174 0.000 0.993 101 E CA 1.502 57.803 56.400 -0.164 0.000 0.819 101 E CB -1.143 28.509 29.700 -0.079 0.000 0.745 101 E HN 0.275 nan 8.360 nan 0.000 0.477 102 N N -1.086 117.439 118.700 -0.291 0.000 2.166 102 N HA -0.136 4.602 4.740 -0.002 0.000 0.186 102 N C 1.151 176.577 175.510 -0.141 0.000 1.019 102 N CA 1.314 54.227 53.050 -0.227 0.000 0.856 102 N CB -0.209 38.100 38.487 -0.297 0.000 0.993 102 N HN 0.158 nan 8.380 nan 0.000 0.426 103 F N 1.336 121.244 119.950 -0.069 0.000 2.171 103 F HA -0.049 4.477 4.527 -0.001 0.000 0.300 103 F C 2.129 177.895 175.800 -0.056 0.000 1.090 103 F CA 0.819 58.772 58.000 -0.079 0.000 1.293 103 F CB -0.541 38.383 39.000 -0.127 0.000 1.013 103 F HN 0.057 nan 8.300 nan 0.000 0.486 104 R N 0.375 120.922 120.500 0.077 0.000 2.093 104 R HA 0.004 4.343 4.340 -0.002 0.000 0.224 104 R C 2.181 178.481 176.300 -0.000 0.000 1.101 104 R CA 0.988 57.112 56.100 0.039 0.000 0.979 104 R CB -1.045 29.262 30.300 0.011 0.000 0.877 104 R HN 0.324 nan 8.270 nan 0.000 0.441 105 L N 1.053 122.236 121.223 -0.067 0.000 2.017 105 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 105 L C 2.545 179.401 176.870 -0.023 0.000 1.073 105 L CA 0.857 55.602 54.840 -0.158 0.000 0.745 105 L CB -0.531 41.307 42.059 -0.368 0.000 0.894 105 L HN 0.120 nan 8.230 nan 0.000 0.432 106 L N 0.335 121.572 121.223 0.023 0.000 2.083 106 L HA -0.089 4.250 4.340 -0.002 0.000 0.209 106 L C 2.338 179.230 176.870 0.037 0.000 1.083 106 L CA 2.069 56.940 54.840 0.052 0.000 0.752 106 L CB -1.050 41.059 42.059 0.084 0.000 0.899 106 L HN 0.144 nan 8.230 nan 0.000 0.433 107 G N -0.660 108.175 108.800 0.059 0.000 2.446 107 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.217 107 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.217 107 G C 1.443 176.388 174.900 0.075 0.000 1.168 107 G CA 0.890 46.036 45.100 0.076 0.000 0.771 107 G HN 0.463 nan 8.290 nan 0.000 0.551 108 N N 0.274 119.018 118.700 0.073 0.000 2.188 108 N HA -0.081 4.658 4.740 -0.002 0.000 0.184 108 N C 2.312 177.869 175.510 0.079 0.000 1.018 108 N CA 1.002 54.104 53.050 0.088 0.000 0.858 108 N CB -0.466 38.073 38.487 0.088 0.000 0.989 108 N HN 0.204 nan 8.380 nan 0.000 0.426 109 V N 1.362 121.322 119.914 0.076 0.000 2.358 109 V HA -0.149 3.969 4.120 -0.002 0.000 0.246 109 V C 2.355 178.440 176.094 -0.016 0.000 1.047 109 V CA 0.891 63.220 62.300 0.049 0.000 1.035 109 V CB -0.507 31.360 31.823 0.075 0.000 0.658 109 V HN 0.184 nan 8.190 nan 0.000 0.452 110 L N 0.065 121.269 121.223 -0.031 0.000 2.012 110 L HA -0.143 4.195 4.340 -0.002 0.000 0.210 110 L C 2.368 179.179 176.870 -0.098 0.000 1.073 110 L CA 1.939 56.726 54.840 -0.089 0.000 0.748 110 L CB -0.549 41.427 42.059 -0.139 0.000 0.891 110 L HN 0.125 nan 8.230 nan 0.000 0.431 111 V N -1.043 118.858 119.914 -0.022 0.000 2.287 111 V HA -0.383 3.736 4.120 -0.002 0.000 0.248 111 V C 2.647 178.652 176.094 -0.149 0.000 1.053 111 V CA 1.999 64.288 62.300 -0.018 0.000 1.027 111 V CB -0.893 31.035 31.823 0.176 0.000 0.646 111 V HN 0.673 nan 8.190 nan 0.000 0.447 112 C N -0.731 118.533 119.300 -0.060 0.000 2.413 112 C HA -0.111 4.347 4.460 -0.002 0.000 0.277 112 C C 2.746 177.676 174.990 -0.100 0.000 1.265 112 C CA 0.883 59.866 59.018 -0.059 0.000 1.752 112 C CB -0.887 26.841 27.740 -0.021 0.000 1.998 112 C HN 0.456 nan 8.230 nan 0.000 0.489 113 V N 0.888 120.724 119.914 -0.131 0.000 2.358 113 V HA -0.203 3.915 4.120 -0.002 0.000 0.246 113 V C 2.320 178.283 176.094 -0.218 0.000 1.047 113 V CA 1.792 64.009 62.300 -0.138 0.000 1.035 113 V CB -0.580 31.123 31.823 -0.201 0.000 0.658 113 V HN 0.554 nan 8.190 nan 0.000 0.452 114 L N 0.038 121.042 121.223 -0.364 0.000 2.083 114 L HA -0.147 4.192 4.340 -0.002 0.000 0.209 114 L C 2.727 179.300 176.870 -0.496 0.000 1.083 114 L CA 1.536 56.102 54.840 -0.456 0.000 0.752 114 L CB -0.822 40.771 42.059 -0.778 0.000 0.899 114 L HN 0.361 nan 8.230 nan 0.000 0.433 115 A N -0.995 121.432 122.820 -0.656 0.000 1.873 115 A HA -0.269 4.050 4.320 -0.002 0.000 0.215 115 A C 2.251 179.841 177.584 0.010 0.000 1.186 115 A CA 1.583 53.449 52.037 -0.286 0.000 0.616 115 A CB -1.003 17.952 19.000 -0.076 0.000 0.823 115 A HN 0.494 nan 8.150 nan 0.000 0.442 116 H N -1.178 117.855 119.070 -0.060 0.000 2.319 116 H HA -0.217 4.338 4.556 -0.002 0.000 0.297 116 H C 2.071 177.396 175.328 -0.007 0.000 1.097 116 H CA 2.197 58.250 56.048 0.008 0.000 1.285 116 H CB -0.168 29.635 29.762 0.069 0.000 1.368 116 H HN 0.734 nan 8.280 nan 0.000 0.495 117 H N -1.405 117.509 119.070 -0.260 0.000 2.333 117 H HA -0.089 4.465 4.556 -0.002 0.000 0.302 117 H C 1.701 176.695 175.328 -0.557 0.000 1.075 117 H CA 1.107 56.857 56.048 -0.496 0.000 1.348 117 H CB -0.045 29.345 29.762 -0.620 0.000 1.393 117 H HN 0.338 nan 8.280 nan 0.000 0.509 118 F N 0.686 120.635 119.950 -0.003 0.000 2.765 118 F HA 0.153 4.678 4.527 -0.002 0.000 0.302 118 F C 1.870 177.696 175.800 0.044 0.000 1.111 118 F CA 0.300 58.316 58.000 0.027 0.000 1.359 118 F CB 0.162 39.211 39.000 0.081 0.000 1.097 118 F HN 0.238 nan 8.300 nan 0.000 0.577 119 G N 1.765 110.649 108.800 0.140 0.000 2.627 119 G HA2 -0.478 3.480 3.960 -0.002 0.000 0.312 119 G HA3 -0.478 3.480 3.960 -0.002 0.000 0.312 119 G C 1.476 176.487 174.900 0.185 0.000 1.299 119 G CA 0.677 45.846 45.100 0.116 0.000 0.989 119 G HN 0.325 nan 8.290 nan 0.000 0.547 120 K N 1.525 122.005 120.400 0.133 0.000 2.286 120 K HA -0.133 4.186 4.320 -0.002 0.000 0.203 120 K C 2.084 178.768 176.600 0.141 0.000 1.045 120 K CA 2.597 58.956 56.287 0.121 0.000 0.935 120 K CB -0.416 32.132 32.500 0.080 0.000 0.737 120 K HN 0.755 nan 8.250 nan 0.000 0.460 121 E N -0.584 119.728 120.200 0.186 0.000 2.274 121 E HA -0.086 4.263 4.350 -0.002 0.000 0.194 121 E C -0.274 176.442 176.600 0.193 0.000 0.996 121 E CA 0.115 56.621 56.400 0.178 0.000 0.840 121 E CB -0.030 29.813 29.700 0.237 0.000 0.772 121 E HN 0.271 nan 8.360 nan 0.000 0.491 122 F N 2.368 122.375 119.950 0.094 0.000 2.541 122 F HA 0.092 4.618 4.527 -0.002 0.000 0.351 122 F C 0.192 176.033 175.800 0.068 0.000 1.209 122 F CA -0.438 57.603 58.000 0.069 0.000 1.277 122 F CB -0.173 38.885 39.000 0.096 0.000 1.632 122 F HN -0.208 nan 8.300 nan 0.000 0.619 123 T N 2.145 116.657 114.554 -0.071 0.000 2.828 123 T HA 0.237 4.586 4.350 -0.002 0.000 0.290 123 T C -1.608 173.003 174.700 -0.148 0.000 1.019 123 T CA -1.538 60.524 62.100 -0.063 0.000 1.031 123 T CB 1.210 70.055 68.868 -0.039 0.000 1.001 123 T HN 0.179 nan 8.240 nan 0.000 0.531 124 P HA -0.096 nan 4.420 nan 0.000 0.217 124 P C -1.421 175.823 177.300 -0.093 0.000 1.162 124 P CA 1.589 64.654 63.100 -0.058 0.000 0.901 124 P CB -1.155 30.536 31.700 -0.014 0.000 0.793 125 P HA -0.082 nan 4.420 nan 0.000 0.218 125 P C 1.531 178.759 177.300 -0.120 0.000 1.149 125 P CA 1.009 64.062 63.100 -0.078 0.000 0.817 125 P CB -0.387 31.280 31.700 -0.055 0.000 0.785 126 V N -0.114 119.681 119.914 -0.198 0.000 2.488 126 V HA -0.204 3.915 4.120 -0.002 0.000 0.246 126 V C 2.729 178.602 176.094 -0.369 0.000 1.046 126 V CA 1.610 63.762 62.300 -0.246 0.000 1.053 126 V CB -1.093 30.569 31.823 -0.269 0.000 0.679 126 V HN 0.181 nan 8.190 nan 0.000 0.458 127 Q N 0.396 119.834 119.800 -0.604 0.000 2.084 127 Q HA -0.220 4.118 4.340 -0.002 0.000 0.202 127 Q C 2.245 178.217 176.000 -0.046 0.000 0.978 127 Q CA 2.080 57.612 55.803 -0.453 0.000 0.844 127 Q CB -0.271 28.328 28.738 -0.232 0.000 0.898 127 Q HN 0.597 nan 8.270 nan 0.000 0.426 128 A N 0.835 123.621 122.820 -0.057 0.000 1.940 128 A HA -0.144 4.175 4.320 -0.002 0.000 0.219 128 A C 2.266 179.853 177.584 0.003 0.000 1.176 128 A CA 1.800 53.837 52.037 -0.001 0.000 0.631 128 A CB -0.891 18.103 19.000 -0.010 0.000 0.814 128 A HN 0.586 nan 8.150 nan 0.000 0.446 129 A N -1.704 121.097 122.820 -0.032 0.000 1.898 129 A HA -0.025 4.293 4.320 -0.002 0.000 0.216 129 A C 2.077 179.609 177.584 -0.088 0.000 1.181 129 A CA 1.425 53.411 52.037 -0.085 0.000 0.620 129 A CB -0.744 18.168 19.000 -0.148 0.000 0.819 129 A HN 0.552 nan 8.150 nan 0.000 0.442 130 Y N 0.294 120.612 120.300 0.030 0.000 2.242 130 Y HA -0.201 4.347 4.550 -0.002 0.000 0.291 130 Y C 2.831 178.806 175.900 0.124 0.000 1.137 130 Y CA 1.690 59.870 58.100 0.133 0.000 1.181 130 Y CB -0.059 38.583 38.460 0.303 0.000 0.989 130 Y HN 0.304 nan 8.280 nan 0.000 0.527 131 Q N 0.537 120.471 119.800 0.224 0.000 2.096 131 Q HA -0.210 4.129 4.340 -0.002 0.000 0.204 131 Q C 2.072 178.130 176.000 0.097 0.000 0.982 131 Q CA 1.532 57.431 55.803 0.159 0.000 0.850 131 Q CB -0.370 28.441 28.738 0.120 0.000 0.901 131 Q HN 0.492 nan 8.270 nan 0.000 0.422 132 K N -0.084 120.346 120.400 0.050 0.000 2.097 132 K HA -0.091 4.227 4.320 -0.002 0.000 0.206 132 K C 2.212 178.807 176.600 -0.007 0.000 1.049 132 K CA 1.174 57.469 56.287 0.014 0.000 0.933 132 K CB -0.050 32.440 32.500 -0.017 0.000 0.717 132 K HN -0.012 nan 8.250 nan 0.000 0.442 133 V N 1.213 121.112 119.914 -0.026 0.000 2.307 133 V HA -0.219 3.900 4.120 -0.002 0.000 0.245 133 V C 2.351 178.453 176.094 0.013 0.000 1.045 133 V CA 1.888 64.147 62.300 -0.068 0.000 1.024 133 V CB -0.414 31.300 31.823 -0.181 0.000 0.651 133 V HN 0.262 nan 8.190 nan 0.000 0.449 134 V N -0.645 119.358 119.914 0.148 0.000 2.490 134 V HA -0.121 3.997 4.120 -0.002 0.000 0.250 134 V C 2.415 178.562 176.094 0.088 0.000 1.061 134 V CA 1.906 64.326 62.300 0.200 0.000 1.064 134 V CB -1.249 30.723 31.823 0.248 0.000 0.670 134 V HN 0.376 nan 8.190 nan 0.000 0.461 135 A N 1.397 124.254 122.820 0.061 0.000 1.898 135 A HA 0.096 4.415 4.320 -0.002 0.000 0.216 135 A C 2.425 180.006 177.584 -0.005 0.000 1.181 135 A CA 1.843 53.899 52.037 0.032 0.000 0.620 135 A CB -1.537 17.483 19.000 0.034 0.000 0.819 135 A HN 0.709 nan 8.150 nan 0.000 0.442 136 G N -0.488 108.297 108.800 -0.025 0.000 2.440 136 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.218 136 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.218 136 G C 1.514 176.353 174.900 -0.101 0.000 1.154 136 G CA 1.346 46.413 45.100 -0.055 0.000 0.767 136 G HN 0.319 nan 8.290 nan 0.000 0.552 137 V N 1.477 121.302 119.914 -0.147 0.000 2.307 137 V HA -0.087 4.031 4.120 -0.002 0.000 0.245 137 V C 3.334 179.227 176.094 -0.335 0.000 1.045 137 V CA 1.915 64.022 62.300 -0.323 0.000 1.024 137 V CB -0.858 30.753 31.823 -0.354 0.000 0.651 137 V HN 0.481 nan 8.190 nan 0.000 0.449 138 A N 0.502 123.232 122.820 -0.149 0.000 1.917 138 A HA -0.321 3.997 4.320 -0.002 0.000 0.219 138 A C 2.029 179.583 177.584 -0.050 0.000 1.182 138 A CA 2.582 54.583 52.037 -0.060 0.000 0.633 138 A CB -0.931 18.103 19.000 0.056 0.000 0.819 138 A HN 0.719 nan 8.150 nan 0.000 0.448 139 N N -0.144 118.532 118.700 -0.041 0.000 2.142 139 N HA -0.021 4.718 4.740 -0.002 0.000 0.186 139 N C 1.964 177.478 175.510 0.007 0.000 1.023 139 N CA 0.951 54.000 53.050 -0.002 0.000 0.852 139 N CB -0.253 38.234 38.487 -0.001 0.000 0.998 139 N HN 0.504 nan 8.380 nan 0.000 0.424 140 A N 1.191 123.973 122.820 -0.065 0.000 1.933 140 A HA -0.052 4.267 4.320 -0.002 0.000 0.218 140 A C 2.066 179.684 177.584 0.057 0.000 1.175 140 A CA 0.965 52.988 52.037 -0.023 0.000 0.628 140 A CB -0.588 18.409 19.000 -0.005 0.000 0.814 140 A HN 0.198 nan 8.150 nan 0.000 0.444 141 L N -1.215 119.879 121.223 -0.215 0.000 2.376 141 L HA -0.064 4.275 4.340 -0.002 0.000 0.219 141 L C 2.583 179.494 176.870 0.069 0.000 1.133 141 L CA 0.724 55.374 54.840 -0.315 0.000 0.816 141 L CB -0.168 41.203 42.059 -1.146 0.000 0.933 141 L HN 0.453 nan 8.230 nan 0.000 0.449 142 A N -1.099 121.805 122.820 0.140 0.000 2.267 142 A HA -0.084 4.235 4.320 -0.002 0.000 0.213 142 A C 1.870 179.623 177.584 0.282 0.000 1.192 142 A CA 0.391 52.533 52.037 0.176 0.000 0.851 142 A CB -0.620 18.395 19.000 0.025 0.000 0.881 142 A HN 0.618 nan 8.150 nan 0.000 0.494 143 H N -0.288 118.881 119.070 0.165 0.000 2.422 143 H HA 0.014 4.568 4.556 -0.002 0.000 0.298 143 H C 1.118 176.558 175.328 0.187 0.000 1.098 143 H CA 1.892 58.025 56.048 0.142 0.000 1.315 143 H CB 0.112 29.927 29.762 0.088 0.000 1.382 143 H HN 0.138 nan 8.280 nan 0.000 0.523 144 K N 0.532 120.781 120.400 -0.251 0.000 2.417 144 K HA 0.046 4.365 4.320 -0.002 0.000 0.196 144 K C -0.633 176.024 176.600 0.095 0.000 1.023 144 K CA -0.185 55.977 56.287 -0.209 0.000 1.122 144 K CB -0.072 32.253 32.500 -0.291 0.000 0.850 144 K HN 0.398 nan 8.250 nan 0.000 0.521 145 Y N 1.323 121.654 120.300 0.051 0.000 2.397 145 Y HA -0.007 4.541 4.550 -0.003 0.000 0.335 145 Y C 1.137 177.105 175.900 0.114 0.000 1.213 145 Y CA 0.223 58.363 58.100 0.066 0.000 1.391 145 Y CB 0.564 39.048 38.460 0.041 0.000 1.293 145 Y HN 0.293 nan 8.280 nan 0.000 0.557 146 H N 0.000 119.138 119.070 0.113 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.086 56.048 0.063 0.000 1.023 146 H CB 0.000 29.771 29.762 0.015 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496