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 1r1y_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.918 176.094 -0.293 0.000 1.182 1 V CA 0.000 62.230 62.300 -0.117 0.000 1.235 1 V CB 0.000 31.754 31.823 -0.114 0.000 1.184 2 H N -0.801 118.253 119.070 -0.027 0.000 5.310 2 H HA 0.588 5.145 4.556 0.001 0.000 0.095 2 H C 0.065 175.373 175.328 -0.034 0.000 1.316 2 H CA -0.334 55.696 56.048 -0.030 0.000 0.281 2 H CB -0.010 29.729 29.762 -0.037 0.000 1.682 2 H HN 0.083 nan 8.280 nan 0.000 0.128 3 L N 2.912 124.210 121.223 0.124 0.000 2.453 3 L HA 0.181 4.521 4.340 0.000 0.000 0.272 3 L C 0.562 177.437 176.870 0.007 0.000 1.182 3 L CA -0.312 54.544 54.840 0.026 0.000 0.858 3 L CB 0.532 42.576 42.059 -0.025 0.000 1.120 3 L HN 0.572 nan 8.230 nan 0.000 0.474 4 T N -0.380 114.170 114.554 -0.007 0.000 2.847 4 T HA 0.306 4.656 4.350 0.000 0.000 0.279 4 T C -1.902 172.787 174.700 -0.019 0.000 0.984 4 T CA -1.826 60.268 62.100 -0.011 0.000 0.988 4 T CB 1.411 70.272 68.868 -0.012 0.000 1.040 4 T HN 0.313 nan 8.240 nan 0.000 0.528 5 P HA -0.153 nan 4.420 nan 0.000 0.215 5 P C 1.787 179.074 177.300 -0.022 0.000 1.153 5 P CA 1.116 64.204 63.100 -0.021 0.000 0.853 5 P CB 0.015 31.705 31.700 -0.016 0.000 0.788 6 E N 0.542 120.731 120.200 -0.018 0.000 2.153 6 E HA -0.230 4.120 4.350 0.000 0.000 0.194 6 E C 1.703 178.290 176.600 -0.022 0.000 0.988 6 E CA 1.406 57.796 56.400 -0.016 0.000 0.811 6 E CB -1.013 28.679 29.700 -0.013 0.000 0.746 6 E HN 0.360 nan 8.360 nan 0.000 0.466 7 E N 1.126 121.309 120.200 -0.028 0.000 2.072 7 E HA -0.107 4.243 4.350 0.000 0.000 0.191 7 E C 2.129 178.689 176.600 -0.065 0.000 0.985 7 E CA 1.099 57.474 56.400 -0.041 0.000 0.801 7 E CB 0.057 29.733 29.700 -0.040 0.000 0.750 7 E HN 0.276 nan 8.360 nan 0.000 0.452 8 K N 0.252 120.614 120.400 -0.063 0.000 2.057 8 K HA -0.075 4.245 4.320 0.000 0.000 0.207 8 K C 2.351 178.916 176.600 -0.059 0.000 1.049 8 K CA 1.283 57.521 56.287 -0.081 0.000 0.931 8 K CB -0.060 32.398 32.500 -0.070 0.000 0.714 8 K HN -0.072 nan 8.250 nan 0.000 0.440 9 S N 0.984 116.664 115.700 -0.034 0.000 2.368 9 S HA -0.160 4.311 4.470 0.000 0.000 0.225 9 S C 2.160 176.763 174.600 0.005 0.000 1.030 9 S CA 1.278 59.470 58.200 -0.013 0.000 0.999 9 S CB -0.259 62.936 63.200 -0.007 0.000 0.844 9 S HN 0.445 nan 8.310 nan 0.000 0.459 10 A N 1.060 123.880 122.820 0.001 0.000 1.902 10 A HA -0.042 4.278 4.320 0.000 0.000 0.217 10 A C 2.344 179.976 177.584 0.081 0.000 1.181 10 A CA 1.463 53.519 52.037 0.033 0.000 0.623 10 A CB -0.885 18.128 19.000 0.022 0.000 0.818 10 A HN 0.339 nan 8.150 nan 0.000 0.443 11 V N -0.319 119.585 119.914 -0.015 0.000 2.295 11 V HA -0.231 3.890 4.120 0.000 0.000 0.246 11 V C 2.772 178.940 176.094 0.123 0.000 1.049 11 V CA 2.518 64.761 62.300 -0.096 0.000 1.024 11 V CB -1.228 30.348 31.823 -0.411 0.000 0.648 11 V HN 0.609 nan 8.190 nan 0.000 0.447 12 T N 0.370 114.956 114.554 0.054 0.000 2.708 12 T HA -0.179 4.171 4.350 0.000 0.000 0.266 12 T C 2.038 176.836 174.700 0.163 0.000 1.037 12 T CA 1.692 63.853 62.100 0.102 0.000 1.146 12 T CB -0.446 68.439 68.868 0.028 0.000 0.865 12 T HN 0.571 nan 8.240 nan 0.000 0.435 13 A N 0.973 123.861 122.820 0.114 0.000 1.902 13 A HA 0.015 4.335 4.320 0.000 0.000 0.217 13 A C 2.252 179.896 177.584 0.099 0.000 1.181 13 A CA 1.244 53.337 52.037 0.093 0.000 0.623 13 A CB -0.791 18.241 19.000 0.053 0.000 0.818 13 A HN 0.405 nan 8.150 nan 0.000 0.443 14 L N -1.317 119.976 121.223 0.118 0.000 2.027 14 L HA -0.105 4.235 4.340 0.000 0.000 0.206 14 L C 2.303 179.232 176.870 0.098 0.000 1.074 14 L CA 1.728 56.549 54.840 -0.031 0.000 0.745 14 L CB -0.509 41.526 42.059 -0.039 0.000 0.898 14 L HN 0.679 nan 8.230 nan 0.000 0.433 15 W N 0.419 121.813 121.300 0.157 0.000 2.392 15 W HA -0.135 4.525 4.660 0.000 0.000 0.279 15 W C 1.879 178.489 176.519 0.153 0.000 1.225 15 W CA 1.299 58.768 57.345 0.206 0.000 1.233 15 W CB -0.366 29.242 29.460 0.247 0.000 1.122 15 W HN 0.401 nan 8.180 nan 0.000 0.561 16 G N 0.514 109.455 108.800 0.235 0.000 2.535 16 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 16 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 16 G C 1.390 176.334 174.900 0.073 0.000 1.122 16 G CA 0.528 45.712 45.100 0.140 0.000 0.769 16 G HN 0.279 nan 8.290 nan 0.000 0.549 17 K N -0.280 120.173 120.400 0.087 0.000 2.358 17 K HA 0.249 4.569 4.320 0.000 0.000 0.200 17 K C -0.071 176.585 176.600 0.092 0.000 1.030 17 K CA -0.280 56.095 56.287 0.147 0.000 1.097 17 K CB 1.415 34.107 32.500 0.321 0.000 0.862 17 K HN 0.098 nan 8.250 nan 0.000 0.534 18 V N 2.888 122.729 119.914 -0.121 0.000 2.530 18 V HA 0.030 4.150 4.120 0.000 0.000 0.282 18 V C 0.194 176.069 176.094 -0.365 0.000 1.048 18 V CA -0.840 61.224 62.300 -0.393 0.000 0.997 18 V CB 0.999 32.230 31.823 -0.987 0.000 0.987 18 V HN 0.255 nan 8.190 nan 0.000 0.477 19 N N 4.715 123.203 118.700 -0.353 0.000 2.439 19 N HA 0.096 4.836 4.740 0.000 0.000 0.243 19 N C 0.821 176.182 175.510 -0.249 0.000 1.088 19 N CA 0.028 52.937 53.050 -0.236 0.000 0.940 19 N CB 1.505 39.868 38.487 -0.207 0.000 1.180 19 N HN 0.395 nan 8.380 nan 0.000 0.505 20 V N 3.257 123.068 119.914 -0.171 0.000 2.287 20 V HA -0.248 3.872 4.120 0.000 0.000 0.248 20 V C 1.576 177.642 176.094 -0.048 0.000 1.053 20 V CA 1.751 64.004 62.300 -0.077 0.000 1.027 20 V CB -0.389 31.489 31.823 0.093 0.000 0.646 20 V HN 0.558 nan 8.190 nan 0.000 0.447 21 D N -0.485 119.888 120.400 -0.044 0.000 2.097 21 D HA -0.180 4.461 4.640 0.000 0.000 0.195 21 D C 2.219 178.477 176.300 -0.070 0.000 0.989 21 D CA 1.550 55.527 54.000 -0.039 0.000 0.827 21 D CB -0.215 40.565 40.800 -0.034 0.000 0.966 21 D HN 0.622 nan 8.370 nan 0.000 0.456 22 E N 0.486 120.622 120.200 -0.106 0.000 2.031 22 E HA -0.151 4.199 4.350 0.000 0.000 0.193 22 E C 2.080 178.589 176.600 -0.151 0.000 0.994 22 E CA 1.057 57.380 56.400 -0.127 0.000 0.800 22 E CB 0.029 29.631 29.700 -0.163 0.000 0.752 22 E HN 0.032 nan 8.360 nan 0.000 0.447 23 V N 0.950 120.737 119.914 -0.211 0.000 2.407 23 V HA -0.189 3.932 4.120 0.000 0.000 0.248 23 V C 2.456 178.476 176.094 -0.123 0.000 1.055 23 V CA 1.851 64.021 62.300 -0.217 0.000 1.049 23 V CB -0.929 30.703 31.823 -0.317 0.000 0.662 23 V HN 0.515 nan 8.190 nan 0.000 0.455 24 G N 0.164 108.915 108.800 -0.082 0.000 2.421 24 G HA2 -0.168 3.792 3.960 0.000 0.000 0.216 24 G HA3 -0.168 3.792 3.960 0.000 0.000 0.216 24 G C 1.653 176.520 174.900 -0.054 0.000 1.171 24 G CA 0.948 46.020 45.100 -0.046 0.000 0.775 24 G HN 0.571 nan 8.290 nan 0.000 0.543 25 G N 0.659 109.425 108.800 -0.057 0.000 2.440 25 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 25 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 25 G C 1.610 176.479 174.900 -0.052 0.000 1.154 25 G CA 1.411 46.481 45.100 -0.050 0.000 0.767 25 G HN 0.553 nan 8.290 nan 0.000 0.552 26 E N 0.699 120.861 120.200 -0.064 0.000 2.072 26 E HA 0.084 4.434 4.350 0.000 0.000 0.191 26 E C 2.628 179.194 176.600 -0.057 0.000 0.985 26 E CA 1.437 57.801 56.400 -0.060 0.000 0.801 26 E CB -0.428 29.231 29.700 -0.068 0.000 0.750 26 E HN 0.293 nan 8.360 nan 0.000 0.452 27 A N 0.501 123.283 122.820 -0.062 0.000 1.898 27 A HA -0.081 4.239 4.320 0.000 0.000 0.216 27 A C 2.175 179.741 177.584 -0.031 0.000 1.181 27 A CA 1.329 53.336 52.037 -0.051 0.000 0.620 27 A CB -0.731 18.229 19.000 -0.068 0.000 0.819 27 A HN 0.395 nan 8.150 nan 0.000 0.442 28 L N 0.073 121.278 121.223 -0.032 0.000 2.056 28 L HA 0.023 4.363 4.340 0.000 0.000 0.207 28 L C 2.407 179.260 176.870 -0.028 0.000 1.078 28 L CA 2.193 57.022 54.840 -0.019 0.000 0.749 28 L CB -0.994 41.050 42.059 -0.025 0.000 0.901 28 L HN 0.305 nan 8.230 nan 0.000 0.433 29 G N -0.811 107.968 108.800 -0.036 0.000 2.446 29 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 29 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 29 G C 1.769 176.642 174.900 -0.045 0.000 1.168 29 G CA 0.814 45.892 45.100 -0.037 0.000 0.771 29 G HN 0.366 nan 8.290 nan 0.000 0.551 30 R N -0.572 119.898 120.500 -0.052 0.000 2.105 30 R HA -0.026 4.314 4.340 0.000 0.000 0.239 30 R C 2.518 178.775 176.300 -0.073 0.000 1.135 30 R CA 1.158 57.215 56.100 -0.072 0.000 0.967 30 R CB -0.495 29.762 30.300 -0.071 0.000 0.861 30 R HN 0.386 nan 8.270 nan 0.000 0.442 31 L N 0.766 121.982 121.223 -0.013 0.000 2.012 31 L HA -0.176 4.164 4.340 0.000 0.000 0.210 31 L C 1.802 178.663 176.870 -0.015 0.000 1.073 31 L CA 1.730 56.602 54.840 0.053 0.000 0.748 31 L CB -0.340 41.770 42.059 0.085 0.000 0.891 31 L HN 0.062 nan 8.230 nan 0.000 0.431 32 L N -1.466 119.745 121.223 -0.019 0.000 2.275 32 L HA -0.105 4.235 4.340 0.000 0.000 0.215 32 L C 2.229 179.055 176.870 -0.073 0.000 1.119 32 L CA 0.990 55.818 54.840 -0.020 0.000 0.790 32 L CB -0.648 41.422 42.059 0.019 0.000 0.919 32 L HN 0.117 nan 8.230 nan 0.000 0.443 33 V N -1.974 117.878 119.914 -0.103 0.000 2.331 33 V HA -0.131 3.989 4.120 0.000 0.000 0.242 33 V C 2.228 178.193 176.094 -0.215 0.000 1.034 33 V CA 1.138 63.364 62.300 -0.123 0.000 1.027 33 V CB -0.050 31.708 31.823 -0.107 0.000 0.667 33 V HN 0.157 nan 8.190 nan 0.000 0.457 34 V N -1.276 118.434 119.914 -0.339 0.000 2.427 34 V HA -0.141 3.979 4.120 0.000 0.000 0.248 34 V C 0.873 176.431 176.094 -0.894 0.000 1.051 34 V CA 1.426 63.358 62.300 -0.612 0.000 1.048 34 V CB -0.613 30.739 31.823 -0.784 0.000 0.666 34 V HN 0.616 nan 8.190 nan 0.000 0.456 35 Y N 0.244 120.295 120.300 -0.415 0.000 2.747 35 Y HA 0.384 4.934 4.550 0.000 0.000 0.362 35 Y C -1.576 173.817 175.900 -0.847 0.000 1.026 35 Y CA -3.233 54.247 58.100 -1.033 0.000 1.135 35 Y CB 0.135 37.857 38.460 -1.229 0.000 1.175 35 Y HN 0.166 nan 8.280 nan 0.000 0.643 36 P HA -0.225 nan 4.420 nan 0.000 0.219 36 P C 1.133 178.473 177.300 0.066 0.000 1.144 36 P CA 1.698 64.767 63.100 -0.051 0.000 0.806 36 P CB -0.100 31.627 31.700 0.046 0.000 0.771 37 W N 0.878 122.231 121.300 0.089 0.000 2.525 37 W HA -0.060 4.600 4.660 0.000 0.000 0.259 37 W C 1.578 178.121 176.519 0.040 0.000 1.253 37 W CA 1.375 58.743 57.345 0.038 0.000 1.262 37 W CB -2.410 27.067 29.460 0.029 0.000 1.122 37 W HN -0.043 nan 8.180 nan 0.000 0.607 38 T N -1.662 112.846 114.554 -0.077 0.000 3.113 38 T HA -0.105 4.245 4.350 0.000 0.000 0.263 38 T C 1.457 176.311 174.700 0.257 0.000 1.143 38 T CA 1.233 63.409 62.100 0.126 0.000 1.090 38 T CB -0.431 68.485 68.868 0.080 0.000 0.922 38 T HN 0.467 nan 8.240 nan 0.000 0.521 39 Q N 0.978 120.869 119.800 0.152 0.000 2.369 39 Q HA -0.023 4.317 4.340 0.000 0.000 0.206 39 Q C 2.526 178.528 176.000 0.004 0.000 0.963 39 Q CA 0.766 56.686 55.803 0.196 0.000 0.894 39 Q CB -0.249 28.557 28.738 0.114 0.000 0.965 39 Q HN 0.757 nan 8.270 nan 0.000 0.475 40 R N 0.190 120.582 120.500 -0.180 0.000 2.170 40 R HA -0.171 4.169 4.340 0.000 0.000 0.242 40 R C 0.986 176.907 176.300 -0.632 0.000 1.145 40 R CA 1.648 57.495 56.100 -0.422 0.000 0.984 40 R CB -0.508 29.452 30.300 -0.567 0.000 0.869 40 R HN 0.214 nan 8.270 nan 0.000 0.455 41 F N -0.323 119.293 119.950 -0.556 0.000 2.776 41 F HA 0.247 4.774 4.527 0.000 0.000 0.300 41 F C 0.528 175.626 175.800 -1.171 0.000 1.116 41 F CA -0.014 57.451 58.000 -0.892 0.000 1.375 41 F CB 0.325 38.617 39.000 -1.180 0.000 1.109 41 F HN -0.103 nan 8.300 nan 0.000 0.585 42 F N -0.132 119.672 119.950 -0.243 0.000 2.805 42 F HA 0.188 4.715 4.527 0.000 0.000 0.317 42 F C 1.615 177.234 175.800 -0.302 0.000 1.146 42 F CA -0.609 57.040 58.000 -0.586 0.000 1.265 42 F CB -0.538 37.984 39.000 -0.797 0.000 0.992 42 F HN 0.016 nan 8.300 nan 0.000 0.511 43 E N 0.127 120.285 120.200 -0.071 0.000 2.204 43 E HA -0.194 4.156 4.350 0.000 0.000 0.195 43 E C 1.798 178.440 176.600 0.070 0.000 0.990 43 E CA 1.531 57.935 56.400 0.008 0.000 0.821 43 E CB -0.318 29.368 29.700 -0.023 0.000 0.750 43 E HN 0.382 nan 8.360 nan 0.000 0.477 44 S N -0.150 115.598 115.700 0.079 0.000 2.603 44 S HA 0.050 4.520 4.470 0.000 0.000 0.220 44 S C 1.338 176.164 174.600 0.378 0.000 0.967 44 S CA -0.183 58.126 58.200 0.182 0.000 0.920 44 S CB -0.670 62.633 63.200 0.170 0.000 0.773 44 S HN 0.369 nan 8.310 nan 0.000 0.529 45 F N 2.144 122.159 119.950 0.109 0.000 2.811 45 F HA 0.294 4.821 4.527 0.000 0.000 0.301 45 F C 1.961 177.796 175.800 0.057 0.000 1.151 45 F CA -0.101 57.952 58.000 0.088 0.000 1.412 45 F CB 0.019 39.081 39.000 0.104 0.000 1.113 45 F HN 0.576 nan 8.300 nan 0.000 0.579 46 G N 0.686 109.625 108.800 0.231 0.000 2.513 46 G HA2 -0.282 3.678 3.960 0.000 0.000 0.227 46 G HA3 -0.282 3.678 3.960 0.000 0.000 0.227 46 G C -0.933 174.034 174.900 0.111 0.000 1.176 46 G CA -0.378 44.803 45.100 0.134 0.000 0.967 46 G HN 0.149 nan 8.290 nan 0.000 0.587 47 D N 1.413 121.862 120.400 0.081 0.000 2.358 47 D HA 0.494 5.134 4.640 0.000 0.000 0.258 47 D C 1.027 177.368 176.300 0.069 0.000 1.223 47 D CA 0.156 54.193 54.000 0.062 0.000 0.886 47 D CB 0.266 41.090 40.800 0.041 0.000 1.120 47 D HN 0.481 nan 8.370 nan 0.000 0.482 48 L N 2.991 124.252 121.223 0.064 0.000 3.431 48 L HA 0.073 4.413 4.340 0.000 0.000 0.316 48 L C 1.819 178.712 176.870 0.038 0.000 1.305 48 L CA -0.216 54.658 54.840 0.058 0.000 0.995 48 L CB 0.277 42.383 42.059 0.079 0.000 1.411 48 L HN 0.324 nan 8.230 nan 0.000 0.610 49 S N -0.987 114.732 115.700 0.031 0.000 2.399 49 S HA -0.057 4.413 4.470 0.000 0.000 0.231 49 S C 1.031 175.639 174.600 0.014 0.000 1.022 49 S CA 1.185 59.398 58.200 0.022 0.000 0.983 49 S CB -0.410 62.802 63.200 0.019 0.000 0.803 49 S HN 0.535 nan 8.310 nan 0.000 0.480 50 T N -3.702 110.858 114.554 0.010 0.000 2.812 50 T HA 0.583 4.934 4.350 0.000 0.000 0.294 50 T C -2.806 171.891 174.700 -0.005 0.000 1.159 50 T CA -1.664 60.436 62.100 0.001 0.000 1.008 50 T CB 1.276 70.143 68.868 -0.002 0.000 1.289 50 T HN -0.222 nan 8.240 nan 0.000 0.514 51 P HA -0.016 nan 4.420 nan 0.000 0.216 51 P C 0.979 178.267 177.300 -0.021 0.000 1.153 51 P CA 0.993 64.078 63.100 -0.025 0.000 0.848 51 P CB -0.034 31.643 31.700 -0.037 0.000 0.787 52 D N -0.827 119.563 120.400 -0.017 0.000 2.149 52 D HA -0.133 4.507 4.640 0.000 0.000 0.198 52 D C 1.946 178.241 176.300 -0.008 0.000 0.990 52 D CA 1.534 55.525 54.000 -0.014 0.000 0.839 52 D CB -0.635 40.158 40.800 -0.012 0.000 0.948 52 D HN 0.061 nan 8.370 nan 0.000 0.460 53 A N 0.533 123.351 122.820 -0.002 0.000 1.855 53 A HA -0.122 4.198 4.320 0.000 0.000 0.215 53 A C 2.567 180.158 177.584 0.011 0.000 1.191 53 A CA 1.252 53.293 52.037 0.007 0.000 0.613 53 A CB -0.800 18.208 19.000 0.013 0.000 0.829 53 A HN 0.129 nan 8.150 nan 0.000 0.442 54 V N 0.260 120.180 119.914 0.010 0.000 2.255 54 V HA -0.321 3.799 4.120 0.000 0.000 0.247 54 V C 2.698 178.792 176.094 0.000 0.000 1.051 54 V CA 2.175 64.483 62.300 0.014 0.000 1.018 54 V CB -0.752 31.073 31.823 0.004 0.000 0.641 54 V HN 0.510 nan 8.190 nan 0.000 0.445 55 M N 0.512 120.104 119.600 -0.013 0.000 2.213 55 M HA -0.051 4.430 4.480 0.000 0.000 0.263 55 M C 2.144 178.433 176.300 -0.019 0.000 1.062 55 M CA 1.952 57.239 55.300 -0.022 0.000 1.105 55 M CB -1.711 30.873 32.600 -0.028 0.000 1.385 55 M HN 0.456 nan 8.290 nan 0.000 0.417 56 G N -0.117 108.675 108.800 -0.014 0.000 2.880 56 G HA2 -0.087 3.873 3.960 0.000 0.000 0.209 56 G HA3 -0.087 3.873 3.960 0.000 0.000 0.209 56 G C 0.692 175.584 174.900 -0.015 0.000 1.157 56 G CA -0.249 44.842 45.100 -0.015 0.000 0.779 56 G HN 0.400 nan 8.290 nan 0.000 0.539 57 N N 1.344 120.040 118.700 -0.007 0.000 2.434 57 N HA 0.082 4.822 4.740 0.000 0.000 0.268 57 N C -1.474 174.012 175.510 -0.040 0.000 1.256 57 N CA -1.275 51.771 53.050 -0.007 0.000 0.914 57 N CB 1.859 40.363 38.487 0.029 0.000 1.088 57 N HN -0.078 nan 8.380 nan 0.000 0.478 58 P HA -0.125 nan 4.420 nan 0.000 0.216 58 P C 0.671 177.880 177.300 -0.151 0.000 1.150 58 P CA 1.619 64.669 63.100 -0.083 0.000 0.837 58 P CB 0.325 31.983 31.700 -0.069 0.000 0.786 59 K N -0.935 119.322 120.400 -0.237 0.000 2.228 59 K HA -0.002 4.318 4.320 0.000 0.000 0.202 59 K C 1.934 178.177 176.600 -0.595 0.000 1.051 59 K CA 0.769 56.721 56.287 -0.558 0.000 0.960 59 K CB -0.588 31.431 32.500 -0.801 0.000 0.743 59 K HN 0.020 nan 8.250 nan 0.000 0.458 60 V N 1.981 121.776 119.914 -0.198 0.000 2.307 60 V HA -0.230 3.890 4.120 0.000 0.000 0.245 60 V C 2.036 178.112 176.094 -0.030 0.000 1.045 60 V CA 1.683 63.986 62.300 0.005 0.000 1.024 60 V CB -0.291 31.556 31.823 0.041 0.000 0.651 60 V HN 0.258 nan 8.190 nan 0.000 0.449 61 K N 0.231 120.595 120.400 -0.060 0.000 2.032 61 K HA -0.161 4.159 4.320 0.000 0.000 0.209 61 K C 2.324 178.896 176.600 -0.048 0.000 1.048 61 K CA 1.538 57.795 56.287 -0.050 0.000 0.927 61 K CB -0.505 31.964 32.500 -0.052 0.000 0.712 61 K HN 0.458 nan 8.250 nan 0.000 0.441 62 A N 1.124 123.896 122.820 -0.080 0.000 1.892 62 A HA -0.275 4.045 4.320 0.000 0.000 0.218 62 A C 2.016 179.606 177.584 0.010 0.000 1.188 62 A CA 2.128 54.130 52.037 -0.057 0.000 0.631 62 A CB -0.899 18.034 19.000 -0.112 0.000 0.822 62 A HN 0.393 nan 8.150 nan 0.000 0.447 63 H N -0.487 118.537 119.070 -0.076 0.000 2.321 63 H HA -0.015 4.541 4.556 0.000 0.000 0.300 63 H C 2.232 177.593 175.328 0.055 0.000 1.087 63 H CA 1.788 57.869 56.048 0.055 0.000 1.319 63 H CB -0.708 29.178 29.762 0.207 0.000 1.379 63 H HN 0.352 nan 8.280 nan 0.000 0.501 64 G N 0.522 109.300 108.800 -0.036 0.000 2.442 64 G HA2 -0.293 3.668 3.960 0.000 0.000 0.219 64 G HA3 -0.293 3.668 3.960 0.000 0.000 0.219 64 G C 1.616 176.480 174.900 -0.060 0.000 1.141 64 G CA 0.960 46.015 45.100 -0.075 0.000 0.763 64 G HN 0.415 nan 8.290 nan 0.000 0.554 65 K N 0.237 120.616 120.400 -0.034 0.000 2.057 65 K HA -0.074 4.246 4.320 0.000 0.000 0.207 65 K C 2.423 179.028 176.600 0.009 0.000 1.049 65 K CA 1.315 57.599 56.287 -0.005 0.000 0.931 65 K CB -0.150 32.349 32.500 -0.002 0.000 0.714 65 K HN 0.288 nan 8.250 nan 0.000 0.440 66 K N 1.145 121.535 120.400 -0.018 0.000 2.026 66 K HA -0.123 4.197 4.320 0.000 0.000 0.208 66 K C 2.056 178.657 176.600 0.002 0.000 1.048 66 K CA 1.148 57.437 56.287 0.004 0.000 0.929 66 K CB 0.028 32.538 32.500 0.016 0.000 0.713 66 K HN -0.082 nan 8.250 nan 0.000 0.439 67 V N 1.780 121.636 119.914 -0.097 0.000 2.261 67 V HA -0.254 3.866 4.120 0.000 0.000 0.246 67 V C 2.369 178.516 176.094 0.088 0.000 1.047 67 V CA 1.551 63.831 62.300 -0.033 0.000 1.015 67 V CB -0.337 31.404 31.823 -0.136 0.000 0.642 67 V HN 0.412 nan 8.190 nan 0.000 0.446 68 L N 0.163 121.433 121.223 0.079 0.000 2.201 68 L HA -0.080 4.260 4.340 0.000 0.000 0.212 68 L C 2.450 179.500 176.870 0.300 0.000 1.105 68 L CA 1.703 56.657 54.840 0.190 0.000 0.775 68 L CB -1.021 41.123 42.059 0.143 0.000 0.913 68 L HN 0.509 nan 8.230 nan 0.000 0.440 69 G N -0.667 108.253 108.800 0.199 0.000 2.418 69 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 69 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 69 G C 1.674 176.689 174.900 0.192 0.000 1.158 69 G CA 0.744 45.960 45.100 0.192 0.000 0.771 69 G HN 0.499 nan 8.290 nan 0.000 0.545 70 A N 0.114 123.045 122.820 0.185 0.000 1.969 70 A HA 0.163 4.483 4.320 0.000 0.000 0.218 70 A C 2.117 179.864 177.584 0.273 0.000 1.169 70 A CA 1.351 53.497 52.037 0.181 0.000 0.635 70 A CB -0.449 18.668 19.000 0.193 0.000 0.810 70 A HN 0.413 nan 8.150 nan 0.000 0.445 71 F N 0.623 120.671 119.950 0.165 0.000 2.113 71 F HA -0.131 4.396 4.527 0.000 0.000 0.297 71 F C 2.685 178.485 175.800 0.001 0.000 1.103 71 F CA 1.889 59.968 58.000 0.132 0.000 1.248 71 F CB -0.372 38.647 39.000 0.030 0.000 0.999 71 F HN 0.230 nan 8.300 nan 0.000 0.475 72 S N 0.085 115.937 115.700 0.254 0.000 2.359 72 S HA -0.225 4.246 4.470 0.000 0.000 0.224 72 S C 1.787 176.342 174.600 -0.075 0.000 1.035 72 S CA 1.911 60.143 58.200 0.053 0.000 1.018 72 S CB -0.687 62.818 63.200 0.509 0.000 0.876 72 S HN 0.506 nan 8.310 nan 0.000 0.448 73 D N 0.597 121.003 120.400 0.009 0.000 2.218 73 D HA -0.014 4.627 4.640 0.000 0.000 0.204 73 D C 1.965 178.201 176.300 -0.106 0.000 0.976 73 D CA 1.146 55.126 54.000 -0.034 0.000 0.853 73 D CB -0.880 39.918 40.800 -0.003 0.000 0.939 73 D HN 0.563 nan 8.370 nan 0.000 0.481 74 G N 0.417 109.120 108.800 -0.162 0.000 2.534 74 G HA2 -0.113 3.847 3.960 0.000 0.000 0.217 74 G HA3 -0.113 3.847 3.960 0.000 0.000 0.217 74 G C 1.597 176.356 174.900 -0.234 0.000 1.128 74 G CA -0.073 44.908 45.100 -0.197 0.000 0.784 74 G HN 0.268 nan 8.290 nan 0.000 0.542 75 L N 0.480 121.475 121.223 -0.379 0.000 2.549 75 L HA 0.077 4.417 4.340 0.000 0.000 0.229 75 L C 2.820 179.497 176.870 -0.323 0.000 1.158 75 L CA 0.518 55.108 54.840 -0.417 0.000 0.842 75 L CB -0.067 41.659 42.059 -0.556 0.000 0.952 75 L HN 0.285 nan 8.230 nan 0.000 0.452 76 A N -1.779 120.819 122.820 -0.370 0.000 2.251 76 A HA 0.017 4.337 4.320 0.000 0.000 0.209 76 A C 0.724 177.868 177.584 -0.733 0.000 1.187 76 A CA 0.257 51.989 52.037 -0.509 0.000 0.823 76 A CB -0.225 18.430 19.000 -0.575 0.000 0.846 76 A HN 0.417 nan 8.150 nan 0.000 0.486 77 H N -0.332 118.637 119.070 -0.169 0.000 2.716 77 H HA 0.260 4.816 4.556 0.000 0.000 0.230 77 H C 0.298 175.536 175.328 -0.151 0.000 1.401 77 H CA -0.334 55.622 56.048 -0.153 0.000 1.168 77 H CB -0.043 29.611 29.762 -0.180 0.000 1.935 77 H HN 0.284 nan 8.280 nan 0.000 0.538 78 L N -0.235 120.929 121.223 -0.100 0.000 2.622 78 L HA -0.038 4.302 4.340 0.000 0.000 0.233 78 L C 0.492 177.306 176.870 -0.094 0.000 1.156 78 L CA 0.900 55.667 54.840 -0.122 0.000 0.866 78 L CB 0.108 42.076 42.059 -0.152 0.000 0.980 78 L HN 0.070 nan 8.230 nan 0.000 0.448 79 D N -0.678 119.690 120.400 -0.054 0.000 2.402 79 D HA 0.048 4.689 4.640 0.000 0.000 0.216 79 D C 0.263 176.543 176.300 -0.034 0.000 1.128 79 D CA 0.289 54.265 54.000 -0.040 0.000 0.833 79 D CB 0.205 40.989 40.800 -0.026 0.000 0.971 79 D HN 0.080 nan 8.370 nan 0.000 0.503 80 N N 0.252 118.929 118.700 -0.037 0.000 2.657 80 N HA 0.006 4.746 4.740 0.000 0.000 0.234 80 N C 0.342 175.819 175.510 -0.055 0.000 1.433 80 N CA 0.042 53.061 53.050 -0.051 0.000 1.078 80 N CB -0.249 38.203 38.487 -0.059 0.000 1.508 80 N HN -0.192 nan 8.380 nan 0.000 0.547 81 L N 0.973 122.168 121.223 -0.046 0.000 2.017 81 L HA 0.066 4.406 4.340 0.000 0.000 0.208 81 L C 1.948 178.867 176.870 0.083 0.000 1.073 81 L CA 1.811 56.672 54.840 0.035 0.000 0.745 81 L CB -0.354 41.681 42.059 -0.040 0.000 0.894 81 L HN 0.325 nan 8.230 nan 0.000 0.432 82 K N -1.213 119.173 120.400 -0.023 0.000 2.063 82 K HA -0.131 4.190 4.320 0.000 0.000 0.208 82 K C 2.004 178.609 176.600 0.009 0.000 1.048 82 K CA 1.306 57.574 56.287 -0.033 0.000 0.928 82 K CB -0.639 31.749 32.500 -0.186 0.000 0.713 82 K HN 0.471 nan 8.250 nan 0.000 0.442 83 G N 0.439 109.216 108.800 -0.038 0.000 2.394 83 G HA2 -0.207 3.753 3.960 0.000 0.000 0.215 83 G HA3 -0.207 3.753 3.960 0.000 0.000 0.215 83 G C 1.478 176.309 174.900 -0.115 0.000 1.165 83 G CA 1.095 46.160 45.100 -0.058 0.000 0.784 83 G HN 0.196 nan 8.290 nan 0.000 0.535 84 T N 0.968 115.408 114.554 -0.190 0.000 2.720 84 T HA -0.110 4.241 4.350 0.000 0.000 0.268 84 T C 1.646 176.073 174.700 -0.455 0.000 1.037 84 T CA 1.081 62.935 62.100 -0.411 0.000 1.144 84 T CB -0.311 68.218 68.868 -0.566 0.000 0.864 84 T HN 0.277 nan 8.240 nan 0.000 0.444 85 F N 0.522 120.412 119.950 -0.100 0.000 2.660 85 F HA 0.502 5.029 4.527 0.000 0.000 0.302 85 F C 2.017 177.798 175.800 -0.030 0.000 1.103 85 F CA -0.455 57.497 58.000 -0.080 0.000 1.340 85 F CB -0.348 38.581 39.000 -0.118 0.000 1.048 85 F HN 0.081 nan 8.300 nan 0.000 0.551 86 A N 0.563 123.449 122.820 0.111 0.000 1.892 86 A HA -0.260 4.060 4.320 0.000 0.000 0.218 86 A C 2.409 180.050 177.584 0.094 0.000 1.188 86 A CA 2.649 54.753 52.037 0.111 0.000 0.631 86 A CB -1.301 17.740 19.000 0.070 0.000 0.822 86 A HN 0.405 nan 8.150 nan 0.000 0.447 87 T N -1.788 112.799 114.554 0.055 0.000 2.867 87 T HA 0.020 4.371 4.350 0.000 0.000 0.268 87 T C 1.770 176.526 174.700 0.095 0.000 1.057 87 T CA 1.306 63.436 62.100 0.051 0.000 1.136 87 T CB -0.424 68.454 68.868 0.016 0.000 0.874 87 T HN 0.282 nan 8.240 nan 0.000 0.466 88 L N 0.904 122.210 121.223 0.139 0.000 2.217 88 L HA 0.024 4.364 4.340 0.000 0.000 0.211 88 L C 3.115 180.153 176.870 0.279 0.000 1.107 88 L CA 0.846 55.830 54.840 0.239 0.000 0.783 88 L CB -0.512 41.705 42.059 0.262 0.000 0.919 88 L HN 0.355 nan 8.230 nan 0.000 0.442 89 S N 0.121 115.934 115.700 0.190 0.000 2.343 89 S HA -0.206 4.264 4.470 0.000 0.000 0.219 89 S C 1.796 176.460 174.600 0.106 0.000 1.033 89 S CA 1.516 59.843 58.200 0.212 0.000 1.014 89 S CB -0.063 63.273 63.200 0.227 0.000 0.915 89 S HN 0.440 nan 8.310 nan 0.000 0.435 90 E N 0.512 120.752 120.200 0.066 0.000 2.070 90 E HA -0.209 4.141 4.350 0.000 0.000 0.197 90 E C 2.129 178.707 176.600 -0.038 0.000 1.004 90 E CA 1.474 57.873 56.400 -0.001 0.000 0.805 90 E CB -0.398 29.319 29.700 0.028 0.000 0.744 90 E HN 0.414 nan 8.360 nan 0.000 0.451 91 L N 0.812 122.049 121.223 0.024 0.000 1.989 91 L HA -0.203 4.137 4.340 0.000 0.000 0.211 91 L C 2.077 178.890 176.870 -0.094 0.000 1.071 91 L CA 2.059 56.883 54.840 -0.027 0.000 0.749 91 L CB -0.484 41.578 42.059 0.006 0.000 0.890 91 L HN 0.086 nan 8.230 nan 0.000 0.431 92 H N -2.194 116.868 119.070 -0.014 0.000 2.456 92 H HA -0.153 4.403 4.556 0.001 0.000 0.296 92 H C 2.352 177.610 175.328 -0.116 0.000 1.079 92 H CA 1.661 57.744 56.048 0.058 0.000 1.322 92 H CB -0.446 29.538 29.762 0.370 0.000 1.388 92 H HN 0.570 nan 8.280 nan 0.000 0.538 93 C N 0.168 119.242 119.300 -0.377 0.000 2.522 93 C HA -0.044 4.416 4.460 0.000 0.000 0.280 93 C C 2.081 176.823 174.990 -0.413 0.000 1.303 93 C CA 0.725 59.276 59.018 -0.778 0.000 1.709 93 C CB -0.335 26.578 27.740 -1.377 0.000 2.071 93 C HN 0.502 nan 8.230 nan 0.000 0.492 94 D N 0.408 120.624 120.400 -0.307 0.000 2.194 94 D HA -0.009 4.631 4.640 0.000 0.000 0.204 94 D C 2.135 178.250 176.300 -0.308 0.000 0.964 94 D CA 1.038 54.918 54.000 -0.200 0.000 0.846 94 D CB -0.177 40.588 40.800 -0.059 0.000 0.962 94 D HN 0.496 nan 8.370 nan 0.000 0.490 95 K N -0.272 119.905 120.400 -0.371 0.000 2.367 95 K HA 0.262 4.582 4.320 0.000 0.000 0.198 95 K C 2.099 178.392 176.600 -0.512 0.000 1.132 95 K CA 0.061 56.129 56.287 -0.365 0.000 0.941 95 K CB 0.349 32.750 32.500 -0.166 0.000 1.052 95 K HN 0.142 nan 8.250 nan 0.000 0.507 96 L N 0.580 121.538 121.223 -0.442 0.000 2.375 96 L HA 0.091 4.432 4.340 0.000 0.000 0.215 96 L C -0.181 176.589 176.870 -0.167 0.000 1.108 96 L CA 0.220 54.891 54.840 -0.282 0.000 0.830 96 L CB -0.543 41.341 42.059 -0.292 0.000 0.959 96 L HN 0.312 nan 8.230 nan 0.000 0.457 97 H N -0.851 118.245 119.070 0.043 0.000 2.756 97 H HA -0.106 4.450 4.556 0.000 0.000 0.315 97 H C -0.293 175.163 175.328 0.213 0.000 1.210 97 H CA 0.128 56.247 56.048 0.119 0.000 1.150 97 H CB -2.147 27.683 29.762 0.113 0.000 1.463 97 H HN 0.073 nan 8.280 nan 0.000 0.427 98 V N 1.609 121.626 119.914 0.171 0.000 2.385 98 V HA 0.027 4.147 4.120 0.000 0.000 0.269 98 V C 0.992 177.100 176.094 0.024 0.000 1.043 98 V CA -0.533 61.736 62.300 -0.051 0.000 0.906 98 V CB 1.702 33.367 31.823 -0.263 0.000 0.995 98 V HN 0.294 nan 8.190 nan 0.000 0.467 99 D N 7.779 128.212 120.400 0.055 0.000 2.472 99 D HA 0.058 4.698 4.640 0.000 0.000 0.248 99 D C -1.500 174.508 176.300 -0.486 0.000 1.174 99 D CA -1.566 52.376 54.000 -0.097 0.000 0.883 99 D CB 1.712 42.531 40.800 0.033 0.000 1.149 99 D HN 0.240 nan 8.370 nan 0.000 0.488 100 P HA -0.155 nan 4.420 nan 0.000 0.222 100 P C 0.948 177.925 177.300 -0.538 0.000 1.142 100 P CA 0.853 63.420 63.100 -0.889 0.000 0.788 100 P CB 0.278 31.618 31.700 -0.600 0.000 0.767 101 E N 0.072 120.083 120.200 -0.315 0.000 2.160 101 E HA -0.201 4.149 4.350 0.000 0.000 0.195 101 E C 1.742 178.255 176.600 -0.144 0.000 0.991 101 E CA 1.340 57.650 56.400 -0.150 0.000 0.810 101 E CB -0.931 28.732 29.700 -0.061 0.000 0.742 101 E HN 0.155 nan 8.360 nan 0.000 0.466 102 N N -0.347 118.216 118.700 -0.228 0.000 2.223 102 N HA -0.145 4.596 4.740 0.000 0.000 0.185 102 N C 1.355 176.822 175.510 -0.072 0.000 1.016 102 N CA 1.110 54.075 53.050 -0.141 0.000 0.863 102 N CB -0.284 38.125 38.487 -0.130 0.000 0.983 102 N HN 0.250 nan 8.380 nan 0.000 0.429 103 F N 1.375 121.298 119.950 -0.045 0.000 2.186 103 F HA 0.032 4.560 4.527 0.000 0.000 0.299 103 F C 2.535 178.300 175.800 -0.058 0.000 1.090 103 F CA 0.419 58.378 58.000 -0.068 0.000 1.307 103 F CB -0.845 38.086 39.000 -0.114 0.000 1.019 103 F HN 0.001 nan 8.300 nan 0.000 0.489 104 R N 0.782 121.343 120.500 0.101 0.000 2.075 104 R HA -0.119 4.221 4.340 0.000 0.000 0.232 104 R C 2.138 178.436 176.300 -0.004 0.000 1.126 104 R CA 1.244 57.370 56.100 0.043 0.000 0.963 104 R CB -0.442 29.863 30.300 0.009 0.000 0.858 104 R HN 0.299 nan 8.270 nan 0.000 0.435 105 L N 0.655 121.832 121.223 -0.077 0.000 2.056 105 L HA -0.187 4.153 4.340 0.000 0.000 0.207 105 L C 2.505 179.346 176.870 -0.048 0.000 1.078 105 L CA 0.622 55.342 54.840 -0.200 0.000 0.749 105 L CB -0.509 41.269 42.059 -0.467 0.000 0.901 105 L HN 0.265 nan 8.230 nan 0.000 0.433 106 L N 0.452 121.684 121.223 0.015 0.000 2.083 106 L HA -0.068 4.272 4.340 0.000 0.000 0.209 106 L C 2.318 179.204 176.870 0.027 0.000 1.083 106 L CA 2.032 56.901 54.840 0.049 0.000 0.752 106 L CB -1.108 41.001 42.059 0.082 0.000 0.899 106 L HN 0.130 nan 8.230 nan 0.000 0.433 107 G N -0.592 108.232 108.800 0.040 0.000 2.446 107 G HA2 -0.317 3.643 3.960 0.000 0.000 0.217 107 G HA3 -0.317 3.643 3.960 0.000 0.000 0.217 107 G C 1.422 176.362 174.900 0.067 0.000 1.168 107 G CA 0.870 45.999 45.100 0.049 0.000 0.771 107 G HN 0.472 nan 8.290 nan 0.000 0.551 108 N N 0.155 118.898 118.700 0.071 0.000 2.331 108 N HA -0.044 4.696 4.740 0.000 0.000 0.180 108 N C 2.235 177.802 175.510 0.095 0.000 1.019 108 N CA 0.642 53.749 53.050 0.095 0.000 0.881 108 N CB -0.141 38.403 38.487 0.094 0.000 0.972 108 N HN 0.208 nan 8.380 nan 0.000 0.435 109 V N 1.180 121.148 119.914 0.091 0.000 2.453 109 V HA -0.123 3.997 4.120 0.000 0.000 0.247 109 V C 2.282 178.381 176.094 0.008 0.000 1.048 109 V CA 0.753 63.097 62.300 0.073 0.000 1.049 109 V CB -0.420 31.458 31.823 0.091 0.000 0.672 109 V HN 0.177 nan 8.190 nan 0.000 0.457 110 L N 0.209 121.425 121.223 -0.012 0.000 2.012 110 L HA -0.127 4.213 4.340 0.000 0.000 0.210 110 L C 2.391 179.227 176.870 -0.057 0.000 1.073 110 L CA 1.969 56.774 54.840 -0.058 0.000 0.748 110 L CB -0.660 41.329 42.059 -0.116 0.000 0.891 110 L HN 0.132 nan 8.230 nan 0.000 0.431 111 V N -0.945 118.977 119.914 0.013 0.000 2.332 111 V HA -0.385 3.735 4.120 0.000 0.000 0.248 111 V C 2.663 178.699 176.094 -0.096 0.000 1.055 111 V CA 1.998 64.311 62.300 0.020 0.000 1.038 111 V CB -0.948 31.000 31.823 0.208 0.000 0.651 111 V HN 0.665 nan 8.190 nan 0.000 0.450 112 C N -0.859 118.431 119.300 -0.017 0.000 2.425 112 C HA -0.091 4.370 4.460 0.000 0.000 0.277 112 C C 2.750 177.697 174.990 -0.071 0.000 1.280 112 C CA 0.713 59.718 59.018 -0.022 0.000 1.744 112 C CB -0.849 26.894 27.740 0.005 0.000 1.989 112 C HN 0.446 nan 8.230 nan 0.000 0.491 113 V N 0.872 120.735 119.914 -0.084 0.000 2.358 113 V HA -0.195 3.925 4.120 0.000 0.000 0.246 113 V C 2.340 178.356 176.094 -0.130 0.000 1.047 113 V CA 1.735 63.993 62.300 -0.071 0.000 1.035 113 V CB -0.542 31.230 31.823 -0.084 0.000 0.658 113 V HN 0.556 nan 8.190 nan 0.000 0.452 114 L N -0.036 121.019 121.223 -0.280 0.000 2.046 114 L HA -0.147 4.193 4.340 0.000 0.000 0.208 114 L C 2.720 179.285 176.870 -0.509 0.000 1.077 114 L CA 1.538 56.145 54.840 -0.388 0.000 0.747 114 L CB -0.776 40.861 42.059 -0.705 0.000 0.896 114 L HN 0.363 nan 8.230 nan 0.000 0.432 115 A N -1.074 121.320 122.820 -0.710 0.000 1.902 115 A HA -0.277 4.043 4.320 0.000 0.000 0.217 115 A C 2.263 179.843 177.584 -0.007 0.000 1.181 115 A CA 1.672 53.534 52.037 -0.291 0.000 0.623 115 A CB -0.927 18.080 19.000 0.012 0.000 0.818 115 A HN 0.525 nan 8.150 nan 0.000 0.443 116 H N -2.045 116.959 119.070 -0.109 0.000 2.389 116 H HA -0.192 4.364 4.556 0.000 0.000 0.299 116 H C 2.129 177.393 175.328 -0.106 0.000 1.081 116 H CA 1.938 57.941 56.048 -0.075 0.000 1.345 116 H CB -0.068 29.650 29.762 -0.073 0.000 1.393 116 H HN 0.725 nan 8.280 nan 0.000 0.520 117 H N -0.525 118.363 119.070 -0.304 0.000 2.363 117 H HA -0.077 4.479 4.556 0.000 0.000 0.301 117 H C 1.477 176.474 175.328 -0.551 0.000 1.074 117 H CA 1.996 57.729 56.048 -0.524 0.000 1.354 117 H CB -0.220 29.145 29.762 -0.661 0.000 1.397 117 H HN 0.252 nan 8.280 nan 0.000 0.516 118 F N -0.272 119.575 119.950 -0.172 0.000 2.746 118 F HA 0.211 4.738 4.527 0.000 0.000 0.297 118 F C 1.975 177.739 175.800 -0.060 0.000 1.113 118 F CA 0.299 58.228 58.000 -0.118 0.000 1.367 118 F CB 0.227 39.242 39.000 0.025 0.000 1.111 118 F HN 0.478 nan 8.300 nan 0.000 0.590 119 G N 2.009 110.864 108.800 0.092 0.000 2.596 119 G HA2 -0.467 3.493 3.960 0.000 0.000 0.295 119 G HA3 -0.467 3.493 3.960 0.000 0.000 0.295 119 G C 1.298 176.295 174.900 0.163 0.000 1.240 119 G CA 0.714 45.867 45.100 0.088 0.000 0.985 119 G HN 0.438 nan 8.290 nan 0.000 0.555 120 K N 0.711 121.176 120.400 0.109 0.000 2.160 120 K HA -0.114 4.206 4.320 0.000 0.000 0.206 120 K C 2.135 178.805 176.600 0.117 0.000 1.047 120 K CA 2.209 58.556 56.287 0.101 0.000 0.930 120 K CB -0.246 32.291 32.500 0.060 0.000 0.720 120 K HN 0.638 nan 8.250 nan 0.000 0.450 121 E N 0.347 120.632 120.200 0.142 0.000 2.209 121 E HA -0.178 4.172 4.350 0.000 0.000 0.196 121 E C -0.093 176.593 176.600 0.145 0.000 0.993 121 E CA 0.456 56.930 56.400 0.123 0.000 0.819 121 E CB -0.061 29.723 29.700 0.140 0.000 0.745 121 E HN 0.382 nan 8.360 nan 0.000 0.477 122 F N 2.736 122.716 119.950 0.051 0.000 2.661 122 F HA 0.085 4.612 4.527 0.001 0.000 0.356 122 F C 0.231 176.059 175.800 0.046 0.000 1.244 122 F CA -0.243 57.778 58.000 0.035 0.000 1.290 122 F CB -0.598 38.451 39.000 0.082 0.000 1.677 122 F HN -0.163 nan 8.300 nan 0.000 0.649 123 T N 1.548 116.029 114.554 -0.122 0.000 2.748 123 T HA 0.151 4.501 4.350 0.000 0.000 0.304 123 T C -1.561 173.005 174.700 -0.224 0.000 1.041 123 T CA -1.232 60.797 62.100 -0.117 0.000 1.033 123 T CB 0.887 69.713 68.868 -0.069 0.000 0.995 123 T HN 0.168 nan 8.240 nan 0.000 0.536 124 P HA 0.013 nan 4.420 nan 0.000 0.215 124 P C -1.479 175.745 177.300 -0.128 0.000 1.153 124 P CA 1.139 64.171 63.100 -0.113 0.000 0.853 124 P CB -1.016 30.657 31.700 -0.046 0.000 0.788 125 P HA -0.088 nan 4.420 nan 0.000 0.217 125 P C 1.531 178.775 177.300 -0.094 0.000 1.150 125 P CA 1.022 64.077 63.100 -0.074 0.000 0.832 125 P CB -0.335 31.336 31.700 -0.049 0.000 0.787 126 V N -0.081 119.740 119.914 -0.156 0.000 2.427 126 V HA -0.253 3.867 4.120 0.000 0.000 0.248 126 V C 2.679 178.652 176.094 -0.202 0.000 1.051 126 V CA 1.835 64.056 62.300 -0.132 0.000 1.048 126 V CB -1.167 30.556 31.823 -0.166 0.000 0.666 126 V HN 0.193 nan 8.190 nan 0.000 0.456 127 Q N 0.351 119.818 119.800 -0.556 0.000 2.050 127 Q HA -0.228 4.113 4.340 0.000 0.000 0.202 127 Q C 2.259 178.250 176.000 -0.015 0.000 0.980 127 Q CA 2.193 57.721 55.803 -0.459 0.000 0.840 127 Q CB -0.342 28.147 28.738 -0.416 0.000 0.898 127 Q HN 0.586 nan 8.270 nan 0.000 0.424 128 A N 0.901 123.698 122.820 -0.038 0.000 1.940 128 A HA -0.177 4.144 4.320 0.000 0.000 0.219 128 A C 2.302 179.911 177.584 0.041 0.000 1.176 128 A CA 1.898 53.946 52.037 0.018 0.000 0.631 128 A CB -1.058 17.940 19.000 -0.005 0.000 0.814 128 A HN 0.612 nan 8.150 nan 0.000 0.446 129 A N -1.511 121.324 122.820 0.026 0.000 1.877 129 A HA -0.098 4.222 4.320 0.000 0.000 0.216 129 A C 2.096 179.672 177.584 -0.013 0.000 1.186 129 A CA 1.577 53.607 52.037 -0.011 0.000 0.620 129 A CB -0.855 18.117 19.000 -0.046 0.000 0.822 129 A HN 0.575 nan 8.150 nan 0.000 0.443 130 Y N 0.301 120.659 120.300 0.096 0.000 2.274 130 Y HA -0.201 4.349 4.550 0.000 0.000 0.290 130 Y C 2.837 178.837 175.900 0.167 0.000 1.145 130 Y CA 1.646 59.859 58.100 0.189 0.000 1.203 130 Y CB -0.012 38.661 38.460 0.356 0.000 0.984 130 Y HN 0.333 nan 8.280 nan 0.000 0.533 131 Q N 0.453 120.405 119.800 0.254 0.000 2.084 131 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 131 Q C 2.004 178.080 176.000 0.126 0.000 0.978 131 Q CA 1.403 57.316 55.803 0.184 0.000 0.844 131 Q CB -0.291 28.531 28.738 0.139 0.000 0.898 131 Q HN 0.511 nan 8.270 nan 0.000 0.426 132 K N 0.001 120.454 120.400 0.090 0.000 2.097 132 K HA -0.069 4.251 4.320 0.000 0.000 0.205 132 K C 2.235 178.853 176.600 0.030 0.000 1.050 132 K CA 1.030 57.363 56.287 0.076 0.000 0.938 132 K CB -0.038 32.504 32.500 0.069 0.000 0.718 132 K HN -0.025 nan 8.250 nan 0.000 0.442 133 V N 1.465 121.377 119.914 -0.003 0.000 2.261 133 V HA -0.238 3.882 4.120 0.000 0.000 0.246 133 V C 2.407 178.523 176.094 0.036 0.000 1.047 133 V CA 2.014 64.281 62.300 -0.055 0.000 1.015 133 V CB -0.521 31.223 31.823 -0.131 0.000 0.642 133 V HN 0.244 nan 8.190 nan 0.000 0.446 134 V N -0.726 119.288 119.914 0.167 0.000 2.490 134 V HA -0.129 3.991 4.120 0.000 0.000 0.250 134 V C 2.442 178.587 176.094 0.085 0.000 1.061 134 V CA 1.872 64.286 62.300 0.190 0.000 1.064 134 V CB -1.395 30.555 31.823 0.212 0.000 0.670 134 V HN 0.389 nan 8.190 nan 0.000 0.461 135 A N 1.442 124.305 122.820 0.072 0.000 1.898 135 A HA 0.081 4.401 4.320 0.000 0.000 0.216 135 A C 2.407 179.994 177.584 0.006 0.000 1.181 135 A CA 1.898 53.967 52.037 0.052 0.000 0.620 135 A CB -1.492 17.553 19.000 0.074 0.000 0.819 135 A HN 0.691 nan 8.150 nan 0.000 0.442 136 G N -0.632 108.144 108.800 -0.039 0.000 2.418 136 G HA2 -0.091 3.869 3.960 0.000 0.000 0.217 136 G HA3 -0.091 3.869 3.960 0.000 0.000 0.217 136 G C 1.497 176.298 174.900 -0.165 0.000 1.158 136 G CA 1.229 46.249 45.100 -0.133 0.000 0.771 136 G HN 0.309 nan 8.290 nan 0.000 0.545 137 V N 1.432 121.226 119.914 -0.200 0.000 2.358 137 V HA -0.088 4.032 4.120 0.000 0.000 0.246 137 V C 3.309 179.173 176.094 -0.383 0.000 1.047 137 V CA 1.958 64.014 62.300 -0.407 0.000 1.035 137 V CB -0.744 30.840 31.823 -0.400 0.000 0.658 137 V HN 0.465 nan 8.190 nan 0.000 0.452 138 A N 0.264 122.981 122.820 -0.173 0.000 1.902 138 A HA -0.260 4.060 4.320 0.000 0.000 0.217 138 A C 2.039 179.610 177.584 -0.022 0.000 1.181 138 A CA 2.249 54.247 52.037 -0.065 0.000 0.623 138 A CB -0.833 18.201 19.000 0.056 0.000 0.818 138 A HN 0.699 nan 8.150 nan 0.000 0.443 139 N N 0.025 118.712 118.700 -0.022 0.000 2.142 139 N HA -0.069 4.671 4.740 0.000 0.000 0.186 139 N C 1.966 177.496 175.510 0.033 0.000 1.023 139 N CA 0.954 54.019 53.050 0.026 0.000 0.852 139 N CB -0.238 38.266 38.487 0.028 0.000 0.998 139 N HN 0.497 nan 8.380 nan 0.000 0.424 140 A N 1.205 123.995 122.820 -0.050 0.000 1.930 140 A HA -0.053 4.268 4.320 0.000 0.000 0.217 140 A C 2.101 179.702 177.584 0.027 0.000 1.175 140 A CA 0.949 52.982 52.037 -0.007 0.000 0.627 140 A CB -0.559 18.430 19.000 -0.019 0.000 0.815 140 A HN 0.185 nan 8.150 nan 0.000 0.443 141 L N -1.195 119.933 121.223 -0.158 0.000 2.217 141 L HA -0.084 4.257 4.340 0.000 0.000 0.211 141 L C 2.748 179.721 176.870 0.171 0.000 1.107 141 L CA 0.824 55.538 54.840 -0.211 0.000 0.783 141 L CB -0.216 41.284 42.059 -0.931 0.000 0.919 141 L HN 0.440 nan 8.230 nan 0.000 0.442 142 A N -2.063 120.874 122.820 0.194 0.000 2.195 142 A HA -0.128 4.192 4.320 0.000 0.000 0.210 142 A C 2.071 179.850 177.584 0.325 0.000 1.165 142 A CA 0.199 52.350 52.037 0.190 0.000 0.806 142 A CB -0.664 18.344 19.000 0.012 0.000 0.847 142 A HN 0.398 nan 8.150 nan 0.000 0.482 143 H N 0.410 119.596 119.070 0.194 0.000 2.387 143 H HA -0.068 4.488 4.556 0.000 0.000 0.299 143 H C 0.802 176.254 175.328 0.207 0.000 1.099 143 H CA 1.443 57.590 56.048 0.166 0.000 1.315 143 H CB 0.283 30.110 29.762 0.108 0.000 1.380 143 H HN 0.192 nan 8.280 nan 0.000 0.513 144 K N 0.469 120.986 120.400 0.195 0.000 2.444 144 K HA -0.003 4.317 4.320 0.000 0.000 0.193 144 K C -0.178 176.525 176.600 0.171 0.000 1.024 144 K CA -0.115 56.241 56.287 0.115 0.000 1.077 144 K CB -0.425 32.149 32.500 0.123 0.000 0.833 144 K HN 0.308 nan 8.250 nan 0.000 0.517 145 Y N 1.471 121.821 120.300 0.084 0.000 2.578 145 Y HA -0.076 4.474 4.550 0.001 0.000 0.339 145 Y C 1.208 177.156 175.900 0.080 0.000 1.231 145 Y CA 0.416 58.547 58.100 0.052 0.000 1.461 145 Y CB 0.406 38.890 38.460 0.040 0.000 1.323 145 Y HN 0.302 nan 8.280 nan 0.000 0.590 146 H N 0.000 119.126 119.070 0.094 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.083 56.048 0.058 0.000 1.023 146 H CB 0.000 29.768 29.762 0.011 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496