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 2g1k_1_A DATA FIRST_RESID 2 DATA SEQUENCE APKAVLVGLP GSGKSTIGRR LAKALGVGLL DTDVAIEQRT GRSIADIFAT DATA SEQUENCE DGEQEFRRIE EDVVRAALAD HDGVLSLGGG AVTSPGVRAA LAGHTVVYLE DATA SEQUENCE ISAAEGVRRT GGNTVRPLLA GPDRAEKYRA LMAKRAPLYR RVATMRVDTN DATA SEQUENCE RRNPGAVVRH ILSRLQVP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.614 177.584 0.051 0.000 1.274 2 A CA 0.000 52.098 52.037 0.101 0.000 0.836 2 A CB 0.000 19.105 19.000 0.176 0.000 0.831 3 P HA 0.217 nan 4.420 nan 0.000 0.269 3 P C 0.298 177.626 177.300 0.047 0.000 1.209 3 P CA -0.138 62.978 63.100 0.027 0.000 0.776 3 P CB 0.648 32.373 31.700 0.041 0.000 0.876 4 K N 1.026 121.434 120.400 0.013 0.000 2.296 4 K HA 0.227 4.547 4.320 0.000 0.000 0.200 4 K C 0.598 177.223 176.600 0.042 0.000 1.048 4 K CA 0.718 57.018 56.287 0.022 0.000 0.966 4 K CB -0.094 32.406 32.500 0.001 0.000 0.754 4 K HN 0.555 nan 8.250 nan 0.000 0.466 5 A N 0.140 122.989 122.820 0.049 0.000 2.565 5 A HA 0.480 4.800 4.320 0.000 0.000 0.298 5 A C -1.323 176.291 177.584 0.050 0.000 1.062 5 A CA -0.720 51.349 52.037 0.053 0.000 0.723 5 A CB 1.385 20.411 19.000 0.043 0.000 1.282 5 A HN -0.135 nan 8.150 nan 0.000 0.400 6 V N 2.939 122.879 119.914 0.043 0.000 2.417 6 V HA 0.496 4.617 4.120 0.000 0.000 0.291 6 V C -0.226 175.894 176.094 0.043 0.000 1.024 6 V CA -0.375 61.940 62.300 0.025 0.000 0.861 6 V CB 1.349 33.164 31.823 -0.013 0.000 0.985 6 V HN 0.727 nan 8.190 nan 0.000 0.436 7 L N 6.048 127.295 121.223 0.041 0.000 2.295 7 L HA 0.790 5.131 4.340 0.000 0.000 0.285 7 L C -0.255 176.643 176.870 0.047 0.000 1.035 7 L CA -0.706 54.162 54.840 0.047 0.000 0.806 7 L CB 1.722 43.803 42.059 0.038 0.000 1.214 7 L HN 0.605 nan 8.230 nan 0.000 0.426 8 V N -0.321 119.625 119.914 0.053 0.000 3.040 8 V HA 1.109 5.229 4.120 0.000 0.000 0.312 8 V C -0.148 175.884 176.094 -0.103 0.000 1.115 8 V CA -0.285 62.033 62.300 0.029 0.000 0.998 8 V CB 1.696 33.578 31.823 0.099 0.000 1.042 8 V HN 0.953 nan 8.190 nan 0.000 0.433 9 G N 1.127 109.724 108.800 -0.338 0.000 2.350 9 G HA2 0.349 4.309 3.960 0.000 0.000 0.304 9 G HA3 0.349 4.309 3.960 0.000 0.000 0.304 9 G C -1.394 173.326 174.900 -0.300 0.000 1.421 9 G CA -0.767 43.981 45.100 -0.586 0.000 0.934 9 G HN 1.055 nan 8.290 nan 0.000 0.632 10 L N 1.622 122.727 121.223 -0.197 0.000 2.476 10 L HA 0.346 4.686 4.340 0.000 0.000 0.264 10 L C -1.364 175.535 176.870 0.048 0.000 1.224 10 L CA -1.463 53.379 54.840 0.003 0.000 0.821 10 L CB 0.510 42.547 42.059 -0.038 0.000 1.101 10 L HN 0.369 nan 8.230 nan 0.000 0.488 11 P HA 0.020 nan 4.420 nan 0.000 0.268 11 P C 0.590 177.999 177.300 0.182 0.000 1.205 11 P CA 0.602 63.762 63.100 0.099 0.000 0.771 11 P CB 0.986 32.737 31.700 0.085 0.000 0.858 12 G N 2.445 111.314 108.800 0.115 0.000 2.175 12 G HA2 -0.302 3.658 3.960 0.000 0.000 0.244 12 G HA3 -0.302 3.658 3.960 0.000 0.000 0.244 12 G C 0.963 175.909 174.900 0.076 0.000 0.982 12 G CA 0.445 45.604 45.100 0.099 0.000 0.641 12 G HN 0.648 nan 8.290 nan 0.000 0.527 13 S N -0.193 115.550 115.700 0.071 0.000 2.562 13 S HA 0.415 4.885 4.470 0.000 0.000 0.221 13 S C 2.075 176.680 174.600 0.007 0.000 0.975 13 S CA 1.356 59.575 58.200 0.030 0.000 0.918 13 S CB 0.240 63.441 63.200 0.001 0.000 0.772 13 S HN 2.375 nan 8.310 nan 0.000 0.531 14 G N 1.438 110.247 108.800 0.015 0.000 2.134 14 G HA2 -0.237 3.723 3.960 0.000 0.000 0.209 14 G HA3 -0.237 3.723 3.960 0.000 0.000 0.209 14 G C 0.658 175.564 174.900 0.011 0.000 0.993 14 G CA 0.244 45.349 45.100 0.009 0.000 0.669 14 G HN 0.491 nan 8.290 nan 0.000 0.519 15 K N 0.858 121.266 120.400 0.014 0.000 2.032 15 K HA -0.140 4.180 4.320 0.000 0.000 0.209 15 K C 2.942 179.553 176.600 0.018 0.000 1.048 15 K CA 2.060 58.358 56.287 0.017 0.000 0.927 15 K CB -0.315 32.197 32.500 0.021 0.000 0.712 15 K HN 0.659 nan 8.250 nan 0.000 0.441 16 S N 0.970 116.680 115.700 0.017 0.000 2.348 16 S HA -0.191 4.279 4.470 0.000 0.000 0.221 16 S C 2.346 176.955 174.600 0.014 0.000 1.033 16 S CA 1.947 60.157 58.200 0.015 0.000 1.010 16 S CB -1.169 62.039 63.200 0.014 0.000 0.891 16 S HN 0.461 nan 8.310 nan 0.000 0.442 17 T N 1.117 115.678 114.554 0.012 0.000 2.737 17 T HA 0.083 4.433 4.350 0.000 0.000 0.265 17 T C 1.890 176.597 174.700 0.013 0.000 1.038 17 T CA 1.035 63.141 62.100 0.011 0.000 1.144 17 T CB -0.633 68.239 68.868 0.007 0.000 0.866 17 T HN 0.271 nan 8.240 nan 0.000 0.434 18 I N 2.515 123.093 120.570 0.013 0.000 2.226 18 I HA -0.007 4.163 4.170 0.000 0.000 0.245 18 I C 2.979 179.108 176.117 0.021 0.000 1.100 18 I CA 1.460 62.770 61.300 0.016 0.000 1.374 18 I CB -1.930 36.079 38.000 0.015 0.000 1.057 18 I HN 0.475 nan 8.210 nan 0.000 0.413 19 G N 0.274 109.087 108.800 0.022 0.000 2.422 19 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 19 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 19 G C 1.945 176.862 174.900 0.029 0.000 1.140 19 G CA 0.576 45.693 45.100 0.028 0.000 0.775 19 G HN 0.300 nan 8.290 nan 0.000 0.545 20 R N 0.172 120.686 120.500 0.023 0.000 2.073 20 R HA 0.070 4.410 4.340 0.000 0.000 0.229 20 R C 2.712 179.025 176.300 0.022 0.000 1.120 20 R CA 0.818 56.932 56.100 0.023 0.000 0.967 20 R CB -0.148 30.163 30.300 0.017 0.000 0.862 20 R HN 0.253 nan 8.270 nan 0.000 0.436 21 R N -0.004 120.507 120.500 0.019 0.000 2.148 21 R HA -0.077 4.263 4.340 0.000 0.000 0.223 21 R C 2.157 178.469 176.300 0.019 0.000 1.088 21 R CA 0.757 56.867 56.100 0.017 0.000 0.985 21 R CB -0.253 30.056 30.300 0.015 0.000 0.880 21 R HN 0.185 nan 8.270 nan 0.000 0.451 22 L N 0.715 121.951 121.223 0.022 0.000 2.095 22 L HA 0.051 4.391 4.340 0.000 0.000 0.204 22 L C 2.258 179.142 176.870 0.024 0.000 1.080 22 L CA 1.594 56.447 54.840 0.023 0.000 0.759 22 L CB -0.523 41.551 42.059 0.026 0.000 0.914 22 L HN 0.084 nan 8.230 nan 0.000 0.439 23 A N -0.385 122.454 122.820 0.031 0.000 1.908 23 A HA -0.284 4.036 4.320 0.000 0.000 0.218 23 A C 2.447 180.046 177.584 0.025 0.000 1.181 23 A CA 2.088 54.146 52.037 0.035 0.000 0.627 23 A CB -0.645 18.385 19.000 0.050 0.000 0.818 23 A HN 0.492 nan 8.150 nan 0.000 0.445 24 K N -0.374 120.039 120.400 0.022 0.000 2.026 24 K HA -0.094 4.227 4.320 0.000 0.000 0.208 24 K C 2.141 178.749 176.600 0.013 0.000 1.048 24 K CA 1.293 57.590 56.287 0.017 0.000 0.929 24 K CB -0.350 32.159 32.500 0.015 0.000 0.713 24 K HN 0.360 nan 8.250 nan 0.000 0.439 25 A N 0.962 123.790 122.820 0.013 0.000 1.933 25 A HA -0.093 4.227 4.320 0.000 0.000 0.218 25 A C 1.945 179.534 177.584 0.008 0.000 1.175 25 A CA 1.228 53.271 52.037 0.010 0.000 0.628 25 A CB -0.434 18.573 19.000 0.011 0.000 0.814 25 A HN 0.347 nan 8.150 nan 0.000 0.444 26 L N -1.048 120.180 121.223 0.009 0.000 2.591 26 L HA 0.187 4.527 4.340 0.000 0.000 0.228 26 L C 1.494 178.365 176.870 0.002 0.000 1.133 26 L CA 0.397 55.240 54.840 0.005 0.000 0.880 26 L CB -0.322 41.740 42.059 0.005 0.000 1.033 26 L HN 0.560 nan 8.230 nan 0.000 0.450 27 G N 1.338 110.141 108.800 0.005 0.000 2.295 27 G HA2 -0.218 3.742 3.960 0.000 0.000 0.287 27 G HA3 -0.218 3.742 3.960 0.000 0.000 0.287 27 G C 0.026 174.926 174.900 -0.000 0.000 1.055 27 G CA 0.437 45.539 45.100 0.003 0.000 0.922 27 G HN 0.318 nan 8.290 nan 0.000 0.503 28 V N -3.586 116.331 119.914 0.004 0.000 3.156 28 V HA 1.046 5.166 4.120 0.000 0.000 0.310 28 V C 0.736 176.847 176.094 0.027 0.000 1.234 28 V CA -0.412 61.886 62.300 -0.003 0.000 1.065 28 V CB 1.513 33.317 31.823 -0.031 0.000 1.088 28 V HN 1.354 nan 8.190 nan 0.000 0.451 29 G N -0.100 108.728 108.800 0.046 0.000 2.451 29 G HA2 0.618 4.578 3.960 0.000 0.000 0.303 29 G HA3 0.618 4.578 3.960 0.000 0.000 0.303 29 G C -1.298 173.737 174.900 0.226 0.000 1.166 29 G CA -0.588 44.587 45.100 0.126 0.000 0.884 29 G HN 1.065 nan 8.290 nan 0.000 0.514 30 L N 0.995 122.313 121.223 0.158 0.000 2.307 30 L HA 0.776 5.116 4.340 0.000 0.000 0.284 30 L C -1.042 175.819 176.870 -0.016 0.000 1.023 30 L CA -0.979 53.932 54.840 0.119 0.000 0.810 30 L CB 1.752 43.846 42.059 0.058 0.000 1.231 30 L HN 0.390 nan 8.230 nan 0.000 0.423 31 L N 4.590 125.701 121.223 -0.187 0.000 2.381 31 L HA 0.573 4.913 4.340 0.000 0.000 0.274 31 L C -1.364 175.402 176.870 -0.173 0.000 0.988 31 L CA -0.196 54.448 54.840 -0.328 0.000 0.824 31 L CB 1.601 43.172 42.059 -0.812 0.000 1.263 31 L HN 0.715 nan 8.230 nan 0.000 0.410 32 D N 1.896 122.238 120.400 -0.097 0.000 2.280 32 D HA 0.258 4.898 4.640 0.000 0.000 0.236 32 D C 1.123 177.402 176.300 -0.035 0.000 1.082 32 D CA 0.277 54.252 54.000 -0.042 0.000 0.834 32 D CB 1.751 42.545 40.800 -0.011 0.000 1.100 32 D HN 0.734 nan 8.370 nan 0.000 0.486 33 T N 0.686 115.228 114.554 -0.020 0.000 2.881 33 T HA -0.173 4.177 4.350 0.000 0.000 0.270 33 T C 1.131 175.851 174.700 0.035 0.000 1.068 33 T CA 0.937 63.032 62.100 -0.009 0.000 1.131 33 T CB -0.051 68.813 68.868 -0.006 0.000 0.871 33 T HN 0.265 nan 8.240 nan 0.000 0.479 34 D N 1.121 121.562 120.400 0.068 0.000 2.117 34 D HA -0.027 4.613 4.640 0.000 0.000 0.197 34 D C 2.301 178.649 176.300 0.081 0.000 0.987 34 D CA 0.714 54.785 54.000 0.117 0.000 0.829 34 D CB -0.487 40.379 40.800 0.109 0.000 0.961 34 D HN 0.318 nan 8.370 nan 0.000 0.460 35 V N 1.201 121.139 119.914 0.040 0.000 2.343 35 V HA -0.215 3.905 4.120 0.000 0.000 0.247 35 V C 2.467 178.571 176.094 0.016 0.000 1.051 35 V CA 1.721 64.035 62.300 0.024 0.000 1.036 35 V CB -0.740 31.085 31.823 0.003 0.000 0.654 35 V HN 0.182 nan 8.190 nan 0.000 0.451 36 A N -0.159 122.662 122.820 0.001 0.000 1.933 36 A HA -0.160 4.160 4.320 0.000 0.000 0.218 36 A C 2.176 179.764 177.584 0.006 0.000 1.175 36 A CA 1.789 53.820 52.037 -0.010 0.000 0.628 36 A CB -0.514 18.466 19.000 -0.034 0.000 0.814 36 A HN 0.512 nan 8.150 nan 0.000 0.444 37 I N -0.457 120.129 120.570 0.027 0.000 2.315 37 I HA -0.241 3.930 4.170 0.000 0.000 0.248 37 I C 2.466 178.620 176.117 0.062 0.000 1.117 37 I CA 1.468 62.793 61.300 0.042 0.000 1.404 37 I CB -0.356 37.700 38.000 0.094 0.000 1.071 37 I HN 0.435 nan 8.210 nan 0.000 0.419 38 E N 0.313 120.555 120.200 0.070 0.000 2.107 38 E HA -0.233 4.117 4.350 0.000 0.000 0.191 38 E C 2.189 178.811 176.600 0.037 0.000 0.982 38 E CA 0.910 57.347 56.400 0.062 0.000 0.809 38 E CB -0.077 29.658 29.700 0.058 0.000 0.756 38 E HN 0.557 nan 8.360 nan 0.000 0.459 39 Q N 0.316 120.132 119.800 0.026 0.000 2.119 39 Q HA -0.109 4.231 4.340 0.000 0.000 0.201 39 Q C 2.249 178.257 176.000 0.013 0.000 0.972 39 Q CA 0.879 56.691 55.803 0.016 0.000 0.847 39 Q CB 0.003 28.746 28.738 0.008 0.000 0.903 39 Q HN 0.095 nan 8.270 nan 0.000 0.433 40 R N 0.117 120.624 120.500 0.010 0.000 2.075 40 R HA -0.090 4.250 4.340 0.000 0.000 0.226 40 R C 2.258 178.563 176.300 0.008 0.000 1.114 40 R CA 1.786 57.889 56.100 0.005 0.000 0.972 40 R CB -0.032 30.265 30.300 -0.004 0.000 0.869 40 R HN 0.334 nan 8.270 nan 0.000 0.437 41 T N -3.626 110.938 114.554 0.017 0.000 3.043 41 T HA 0.117 4.467 4.350 0.000 0.000 0.263 41 T C 1.338 176.052 174.700 0.024 0.000 1.094 41 T CA 0.778 62.890 62.100 0.021 0.000 1.127 41 T CB 0.270 69.158 68.868 0.034 0.000 0.905 41 T HN 0.407 nan 8.240 nan 0.000 0.490 42 G N 1.655 110.470 108.800 0.026 0.000 2.153 42 G HA2 -0.247 3.713 3.960 0.000 0.000 0.252 42 G HA3 -0.247 3.713 3.960 0.000 0.000 0.252 42 G C 0.023 174.941 174.900 0.030 0.000 0.994 42 G CA 0.126 45.240 45.100 0.024 0.000 0.698 42 G HN 0.758 nan 8.290 nan 0.000 0.521 43 R N -0.102 120.423 120.500 0.042 0.000 2.807 43 R HA 0.659 5.000 4.340 0.000 0.000 0.276 43 R C 0.494 176.832 176.300 0.063 0.000 0.979 43 R CA -0.114 56.016 56.100 0.050 0.000 0.928 43 R CB 1.582 31.917 30.300 0.057 0.000 1.191 43 R HN 0.435 nan 8.270 nan 0.000 0.471 44 S N 0.994 116.727 115.700 0.056 0.000 2.592 44 S HA 0.184 4.654 4.470 0.000 0.000 0.271 44 S C 1.385 176.036 174.600 0.084 0.000 1.326 44 S CA -0.664 57.569 58.200 0.057 0.000 1.024 44 S CB 0.554 63.775 63.200 0.035 0.000 0.921 44 S HN 0.618 nan 8.310 nan 0.000 0.527 45 I N 1.579 122.199 120.570 0.085 0.000 2.286 45 I HA -0.179 3.991 4.170 0.000 0.000 0.248 45 I C 2.820 178.987 176.117 0.084 0.000 1.115 45 I CA 1.471 62.833 61.300 0.102 0.000 1.392 45 I CB -0.916 37.106 38.000 0.037 0.000 1.065 45 I HN 0.878 nan 8.210 nan 0.000 0.418 46 A N 0.600 123.432 122.820 0.020 0.000 1.902 46 A HA -0.310 4.011 4.320 0.000 0.000 0.217 46 A C 1.992 179.620 177.584 0.073 0.000 1.181 46 A CA 2.349 54.390 52.037 0.006 0.000 0.623 46 A CB -0.728 18.255 19.000 -0.028 0.000 0.818 46 A HN 0.478 nan 8.150 nan 0.000 0.443 47 D N -0.298 120.142 120.400 0.067 0.000 2.144 47 D HA -0.117 4.524 4.640 0.000 0.000 0.199 47 D C 1.705 178.056 176.300 0.085 0.000 0.984 47 D CA 1.364 55.404 54.000 0.066 0.000 0.834 47 D CB -0.201 40.630 40.800 0.051 0.000 0.955 47 D HN 0.507 nan 8.370 nan 0.000 0.465 48 I N -0.622 120.016 120.570 0.114 0.000 2.202 48 I HA -0.217 3.953 4.170 0.000 0.000 0.242 48 I C 1.847 177.999 176.117 0.059 0.000 1.091 48 I CA 0.696 62.057 61.300 0.102 0.000 1.368 48 I CB -0.353 37.760 38.000 0.187 0.000 1.058 48 I HN 0.026 nan 8.210 nan 0.000 0.410 49 F N 1.076 120.998 119.950 -0.046 0.000 2.126 49 F HA -0.246 4.281 4.527 0.000 0.000 0.299 49 F C 2.618 178.401 175.800 -0.030 0.000 1.096 49 F CA 1.690 59.651 58.000 -0.066 0.000 1.255 49 F CB -0.620 38.288 39.000 -0.153 0.000 0.997 49 F HN 0.008 nan 8.300 nan 0.000 0.479 50 A N -0.651 122.270 122.820 0.168 0.000 1.930 50 A HA -0.163 4.158 4.320 0.000 0.000 0.217 50 A C 2.192 179.810 177.584 0.057 0.000 1.175 50 A CA 2.324 54.416 52.037 0.092 0.000 0.627 50 A CB -1.154 17.883 19.000 0.063 0.000 0.815 50 A HN 0.445 nan 8.150 nan 0.000 0.443 51 T N -4.289 110.294 114.554 0.047 0.000 3.045 51 T HA 0.043 4.393 4.350 0.000 0.000 0.239 51 T C 1.227 175.937 174.700 0.016 0.000 1.008 51 T CA 0.942 63.059 62.100 0.028 0.000 1.143 51 T CB -0.142 68.741 68.868 0.026 0.000 0.894 51 T HN 0.243 nan 8.240 nan 0.000 0.451 52 D N 1.488 121.893 120.400 0.009 0.000 2.327 52 D HA 0.343 4.983 4.640 0.000 0.000 0.205 52 D C 1.267 177.546 176.300 -0.035 0.000 0.989 52 D CA 1.172 55.166 54.000 -0.011 0.000 0.873 52 D CB 0.364 41.159 40.800 -0.009 0.000 0.955 52 D HN 0.748 nan 8.370 nan 0.000 0.515 53 G N 1.563 110.329 108.800 -0.057 0.000 2.663 53 G HA2 -0.233 3.727 3.960 0.000 0.000 0.686 53 G HA3 -0.233 3.727 3.960 0.000 0.000 0.686 53 G C 0.445 175.196 174.900 -0.249 0.000 1.246 53 G CA -0.009 45.037 45.100 -0.091 0.000 0.795 53 G HN 0.096 nan 8.290 nan 0.000 0.627 54 E N -0.173 119.861 120.200 -0.276 0.000 2.077 54 E HA -0.184 4.166 4.350 0.000 0.000 0.193 54 E C 2.343 178.847 176.600 -0.160 0.000 0.989 54 E CA 1.881 58.039 56.400 -0.403 0.000 0.800 54 E CB -0.110 29.559 29.700 -0.051 0.000 0.746 54 E HN 0.655 nan 8.360 nan 0.000 0.452 55 Q N 0.198 119.948 119.800 -0.084 0.000 2.045 55 Q HA -0.260 4.080 4.340 0.000 0.000 0.206 55 Q C 2.222 178.178 176.000 -0.074 0.000 0.991 55 Q CA 1.962 57.732 55.803 -0.055 0.000 0.851 55 Q CB -0.171 28.544 28.738 -0.039 0.000 0.911 55 Q HN 0.394 nan 8.270 nan 0.000 0.418 56 E N -0.020 120.132 120.200 -0.079 0.000 2.106 56 E HA -0.202 4.148 4.350 0.000 0.000 0.192 56 E C 1.746 178.282 176.600 -0.108 0.000 0.984 56 E CA 0.714 57.067 56.400 -0.079 0.000 0.806 56 E CB -0.149 29.516 29.700 -0.058 0.000 0.750 56 E HN 0.295 nan 8.360 nan 0.000 0.458 57 F N 1.742 121.528 119.950 -0.272 0.000 2.126 57 F HA -0.181 4.345 4.527 -0.000 0.000 0.299 57 F C 2.120 177.815 175.800 -0.174 0.000 1.096 57 F CA 1.449 59.271 58.000 -0.296 0.000 1.255 57 F CB -0.027 38.576 39.000 -0.661 0.000 0.997 57 F HN -0.055 nan 8.300 nan 0.000 0.479 58 R N 0.516 120.873 120.500 -0.238 0.000 2.096 58 R HA -0.103 4.238 4.340 0.000 0.000 0.235 58 R C 2.254 178.408 176.300 -0.244 0.000 1.127 58 R CA 1.395 57.357 56.100 -0.230 0.000 0.968 58 R CB -0.864 29.401 30.300 -0.058 0.000 0.861 58 R HN 0.306 nan 8.270 nan 0.000 0.440 59 R N 0.261 120.647 120.500 -0.190 0.000 2.075 59 R HA 0.044 4.384 4.340 0.000 0.000 0.232 59 R C 2.392 178.583 176.300 -0.183 0.000 1.126 59 R CA 0.991 57.002 56.100 -0.148 0.000 0.963 59 R CB -0.405 29.833 30.300 -0.104 0.000 0.858 59 R HN 0.161 nan 8.270 nan 0.000 0.435 60 I N 0.481 120.906 120.570 -0.242 0.000 2.179 60 I HA -0.298 3.872 4.170 0.000 0.000 0.242 60 I C 2.539 178.482 176.117 -0.291 0.000 1.088 60 I CA 1.523 62.679 61.300 -0.239 0.000 1.357 60 I CB -0.306 37.546 38.000 -0.247 0.000 1.051 60 I HN 0.307 nan 8.210 nan 0.000 0.409 61 E N 1.092 121.001 120.200 -0.486 0.000 2.085 61 E HA -0.321 4.029 4.350 0.000 0.000 0.194 61 E C 2.117 178.587 176.600 -0.217 0.000 0.994 61 E CA 1.690 57.837 56.400 -0.421 0.000 0.801 61 E CB -0.090 29.242 29.700 -0.613 0.000 0.743 61 E HN 0.479 nan 8.360 nan 0.000 0.453 62 E N 0.082 120.170 120.200 -0.187 0.000 2.077 62 E HA -0.231 4.119 4.350 0.000 0.000 0.193 62 E C 1.553 178.100 176.600 -0.089 0.000 0.989 62 E CA 1.614 57.947 56.400 -0.112 0.000 0.800 62 E CB 0.016 29.660 29.700 -0.093 0.000 0.746 62 E HN 0.301 nan 8.360 nan 0.000 0.452 63 D N 0.024 120.365 120.400 -0.098 0.000 2.117 63 D HA -0.136 4.504 4.640 0.000 0.000 0.197 63 D C 2.070 178.332 176.300 -0.063 0.000 0.987 63 D CA 0.990 54.947 54.000 -0.071 0.000 0.829 63 D CB -0.183 40.574 40.800 -0.071 0.000 0.961 63 D HN 0.130 nan 8.370 nan 0.000 0.460 64 V N 0.691 120.557 119.914 -0.081 0.000 2.358 64 V HA -0.175 3.945 4.120 0.000 0.000 0.246 64 V C 2.653 178.714 176.094 -0.055 0.000 1.047 64 V CA 0.888 63.149 62.300 -0.065 0.000 1.035 64 V CB -0.364 31.414 31.823 -0.075 0.000 0.658 64 V HN 0.049 nan 8.190 nan 0.000 0.452 65 V N -0.053 119.823 119.914 -0.063 0.000 2.343 65 V HA -0.264 3.856 4.120 0.000 0.000 0.247 65 V C 2.592 178.661 176.094 -0.043 0.000 1.051 65 V CA 2.092 64.360 62.300 -0.052 0.000 1.036 65 V CB -0.769 31.023 31.823 -0.051 0.000 0.654 65 V HN 0.466 nan 8.190 nan 0.000 0.451 66 R N -0.011 120.468 120.500 -0.035 0.000 2.081 66 R HA -0.119 4.221 4.340 0.000 0.000 0.235 66 R C 2.438 178.735 176.300 -0.006 0.000 1.131 66 R CA 1.456 57.547 56.100 -0.015 0.000 0.960 66 R CB -0.587 29.706 30.300 -0.013 0.000 0.856 66 R HN 0.546 nan 8.270 nan 0.000 0.436 67 A N 1.200 124.013 122.820 -0.013 0.000 1.877 67 A HA -0.122 4.199 4.320 0.000 0.000 0.216 67 A C 2.369 179.958 177.584 0.008 0.000 1.186 67 A CA 1.712 53.748 52.037 -0.002 0.000 0.620 67 A CB -0.703 18.291 19.000 -0.010 0.000 0.822 67 A HN 0.399 nan 8.150 nan 0.000 0.443 68 A N -0.346 122.470 122.820 -0.005 0.000 1.933 68 A HA -0.024 4.296 4.320 0.000 0.000 0.218 68 A C 2.129 179.727 177.584 0.024 0.000 1.175 68 A CA 1.432 53.475 52.037 0.009 0.000 0.628 68 A CB -0.599 18.381 19.000 -0.034 0.000 0.814 68 A HN 0.476 nan 8.150 nan 0.000 0.444 69 L N -1.136 120.073 121.223 -0.023 0.000 2.191 69 L HA -0.181 4.159 4.340 0.000 0.000 0.212 69 L C 2.885 179.785 176.870 0.051 0.000 1.103 69 L CA 1.015 55.814 54.840 -0.068 0.000 0.769 69 L CB -0.360 41.629 42.059 -0.117 0.000 0.908 69 L HN 0.472 nan 8.230 nan 0.000 0.438 70 A N -1.080 121.775 122.820 0.058 0.000 1.997 70 A HA -0.066 4.254 4.320 0.000 0.000 0.212 70 A C 1.581 179.200 177.584 0.058 0.000 1.178 70 A CA 0.980 53.057 52.037 0.068 0.000 0.698 70 A CB -0.006 19.023 19.000 0.049 0.000 0.842 70 A HN 0.282 nan 8.150 nan 0.000 0.458 71 D N -1.966 118.470 120.400 0.060 0.000 2.423 71 D HA 0.140 4.780 4.640 0.000 0.000 0.208 71 D C 0.070 176.427 176.300 0.096 0.000 1.068 71 D CA 0.241 54.279 54.000 0.063 0.000 0.860 71 D CB -0.070 40.761 40.800 0.053 0.000 0.992 71 D HN 0.510 nan 8.370 nan 0.000 0.504 72 H N 1.106 120.177 119.070 0.002 0.000 2.527 72 H HA 0.205 4.761 4.556 -0.000 0.000 0.321 72 H C 0.092 175.424 175.328 0.008 0.000 1.087 72 H CA -0.003 56.046 56.048 0.001 0.000 1.337 72 H CB 0.913 30.670 29.762 -0.009 0.000 1.440 72 H HN -0.300 nan 8.280 nan 0.000 0.490 73 D N 2.663 122.779 120.400 -0.474 0.000 2.369 73 D HA 0.134 4.774 4.640 0.000 0.000 0.211 73 D C 1.260 177.318 176.300 -0.404 0.000 1.077 73 D CA 0.523 54.330 54.000 -0.322 0.000 0.842 73 D CB 0.710 41.405 40.800 -0.175 0.000 0.947 73 D HN 0.732 nan 8.370 nan 0.000 0.509 74 G N -0.000 108.290 108.800 -0.850 0.000 3.227 74 G HA2 0.390 4.350 3.960 0.000 0.000 0.171 74 G HA3 0.390 4.350 3.960 0.000 0.000 0.171 74 G C -0.350 174.523 174.900 -0.046 0.000 1.463 74 G CA -0.202 44.687 45.100 -0.353 0.000 1.016 74 G HN 0.002 nan 8.290 nan 0.000 0.594 75 V N 0.709 120.726 119.914 0.173 0.000 2.439 75 V HA 0.485 4.605 4.120 0.000 0.000 0.282 75 V C -0.631 175.599 176.094 0.227 0.000 1.039 75 V CA -0.446 61.951 62.300 0.161 0.000 0.913 75 V CB 1.223 33.106 31.823 0.100 0.000 0.983 75 V HN 0.454 nan 8.190 nan 0.000 0.460 76 L N 5.559 126.868 121.223 0.144 0.000 2.313 76 L HA 0.703 5.043 4.340 0.000 0.000 0.283 76 L C 0.208 177.091 176.870 0.021 0.000 1.013 76 L CA 0.217 55.092 54.840 0.057 0.000 0.816 76 L CB 2.009 44.098 42.059 0.051 0.000 1.236 76 L HN 0.753 nan 8.230 nan 0.000 0.419 77 S N 5.613 121.313 115.700 -0.001 0.000 2.449 77 S HA 0.729 5.199 4.470 0.000 0.000 0.310 77 S C -0.557 174.051 174.600 0.013 0.000 1.096 77 S CA -0.839 57.369 58.200 0.013 0.000 1.095 77 S CB 0.885 64.094 63.200 0.015 0.000 1.007 77 S HN 0.579 nan 8.310 nan 0.000 0.474 78 L N 2.918 124.159 121.223 0.030 0.000 2.325 78 L HA 0.591 4.931 4.340 0.000 0.000 0.279 78 L C 1.222 178.137 176.870 0.076 0.000 1.054 78 L CA -1.025 53.841 54.840 0.044 0.000 0.804 78 L CB 0.896 42.984 42.059 0.048 0.000 1.200 78 L HN 0.976 nan 8.230 nan 0.000 0.436 79 G N 0.974 109.832 108.800 0.097 0.000 2.474 79 G HA2 0.146 4.106 3.960 0.000 0.000 0.233 79 G HA3 0.146 4.106 3.960 0.000 0.000 0.233 79 G C 1.095 176.084 174.900 0.148 0.000 1.278 79 G CA 0.159 45.340 45.100 0.135 0.000 0.861 79 G HN 0.937 nan 8.290 nan 0.000 0.567 80 G N 1.212 110.096 108.800 0.140 0.000 2.507 80 G HA2 -0.070 3.890 3.960 0.000 0.000 0.221 80 G HA3 -0.070 3.890 3.960 0.000 0.000 0.221 80 G C 1.455 176.480 174.900 0.207 0.000 1.119 80 G CA 1.306 46.512 45.100 0.177 0.000 0.751 80 G HN 1.085 nan 8.290 nan 0.000 0.574 81 G N -0.238 108.662 108.800 0.167 0.000 3.233 81 G HA2 0.394 4.354 3.960 0.000 0.000 0.234 81 G HA3 0.394 4.354 3.960 0.000 0.000 0.234 81 G C 1.603 176.565 174.900 0.103 0.000 1.137 81 G CA 1.060 46.236 45.100 0.127 0.000 0.763 81 G HN 0.537 nan 8.290 nan 0.000 0.549 82 A N 0.967 123.855 122.820 0.112 0.000 1.940 82 A HA -0.058 4.262 4.320 0.000 0.000 0.219 82 A C 2.590 180.177 177.584 0.006 0.000 1.176 82 A CA 2.118 54.188 52.037 0.056 0.000 0.631 82 A CB -0.675 18.356 19.000 0.052 0.000 0.814 82 A HN 0.907 nan 8.150 nan 0.000 0.446 83 V N -1.462 118.443 119.914 -0.015 0.000 3.026 83 V HA -0.150 3.971 4.120 0.000 0.000 0.265 83 V C 2.162 178.187 176.094 -0.116 0.000 1.121 83 V CA 2.230 64.479 62.300 -0.085 0.000 1.142 83 V CB -2.136 29.579 31.823 -0.180 0.000 0.730 83 V HN 0.692 nan 8.190 nan 0.000 0.503 84 T N -2.365 112.133 114.554 -0.094 0.000 3.072 84 T HA 0.040 4.390 4.350 0.000 0.000 0.266 84 T C 0.999 175.668 174.700 -0.052 0.000 1.127 84 T CA 0.883 62.935 62.100 -0.081 0.000 1.107 84 T CB -0.488 68.353 68.868 -0.045 0.000 0.910 84 T HN 0.487 nan 8.240 nan 0.000 0.513 85 S N 3.174 118.848 115.700 -0.043 0.000 2.452 85 S HA 0.334 4.805 4.470 0.000 0.000 0.284 85 S C -1.713 172.864 174.600 -0.039 0.000 1.171 85 S CA -1.224 56.952 58.200 -0.039 0.000 1.064 85 S CB 1.625 64.800 63.200 -0.042 0.000 0.967 85 S HN 0.157 nan 8.310 nan 0.000 0.484 86 P HA -0.085 nan 4.420 nan 0.000 0.216 86 P C 1.643 178.928 177.300 -0.024 0.000 1.150 86 P CA 0.853 63.934 63.100 -0.031 0.000 0.837 86 P CB 0.020 31.704 31.700 -0.027 0.000 0.786 87 G N -0.618 108.166 108.800 -0.026 0.000 2.432 87 G HA2 -0.205 3.755 3.960 0.000 0.000 0.219 87 G HA3 -0.205 3.755 3.960 0.000 0.000 0.219 87 G C 1.575 176.465 174.900 -0.017 0.000 1.135 87 G CA 0.550 45.637 45.100 -0.022 0.000 0.767 87 G HN 0.173 nan 8.290 nan 0.000 0.550 88 V N 0.504 120.404 119.914 -0.023 0.000 2.379 88 V HA -0.097 4.023 4.120 0.000 0.000 0.245 88 V C 2.895 178.987 176.094 -0.005 0.000 1.044 88 V CA 1.656 63.945 62.300 -0.018 0.000 1.036 88 V CB -0.401 31.407 31.823 -0.025 0.000 0.664 88 V HN 0.307 nan 8.190 nan 0.000 0.453 89 R N 0.321 120.814 120.500 -0.012 0.000 2.096 89 R HA -0.128 4.212 4.340 0.000 0.000 0.235 89 R C 2.422 178.728 176.300 0.011 0.000 1.127 89 R CA 1.467 57.563 56.100 -0.006 0.000 0.968 89 R CB -0.609 29.677 30.300 -0.024 0.000 0.861 89 R HN 0.531 nan 8.270 nan 0.000 0.440 90 A N 1.444 124.268 122.820 0.006 0.000 1.902 90 A HA -0.103 4.217 4.320 0.000 0.000 0.217 90 A C 2.390 179.994 177.584 0.033 0.000 1.181 90 A CA 1.675 53.720 52.037 0.013 0.000 0.623 90 A CB -0.600 18.402 19.000 0.003 0.000 0.818 90 A HN 0.388 nan 8.150 nan 0.000 0.443 91 A N -0.518 122.325 122.820 0.039 0.000 2.019 91 A HA 0.040 4.360 4.320 0.000 0.000 0.219 91 A C 2.030 179.708 177.584 0.156 0.000 1.164 91 A CA 1.312 53.392 52.037 0.073 0.000 0.644 91 A CB -0.522 18.503 19.000 0.043 0.000 0.805 91 A HN 0.475 nan 8.150 nan 0.000 0.449 92 L N -0.443 120.857 121.223 0.128 0.000 2.376 92 L HA 0.048 4.388 4.340 0.000 0.000 0.219 92 L C 1.568 178.567 176.870 0.216 0.000 1.133 92 L CA 0.029 54.991 54.840 0.203 0.000 0.816 92 L CB -0.565 41.550 42.059 0.093 0.000 0.933 92 L HN 0.380 nan 8.230 nan 0.000 0.449 93 A N 0.404 123.289 122.820 0.107 0.000 2.566 93 A HA 0.317 4.637 4.320 0.000 0.000 0.245 93 A C 1.441 179.010 177.584 -0.026 0.000 1.056 93 A CA 0.843 52.904 52.037 0.040 0.000 0.757 93 A CB -0.422 18.588 19.000 0.016 0.000 0.979 93 A HN 0.595 nan 8.150 nan 0.000 0.508 94 G N 1.737 110.510 108.800 -0.045 0.000 2.217 94 G HA2 -0.193 3.767 3.960 0.000 0.000 0.246 94 G HA3 -0.193 3.767 3.960 0.000 0.000 0.246 94 G C 0.334 175.127 174.900 -0.180 0.000 0.990 94 G CA 0.400 45.424 45.100 -0.126 0.000 0.627 94 G HN 1.006 nan 8.290 nan 0.000 0.522 95 H N 0.603 119.681 119.070 0.014 0.000 2.508 95 H HA 0.494 5.050 4.556 -0.000 0.000 0.358 95 H C 0.047 175.388 175.328 0.020 0.000 1.212 95 H CA 0.661 56.720 56.048 0.017 0.000 1.356 95 H CB 0.912 30.688 29.762 0.023 0.000 1.525 95 H HN 0.089 nan 8.280 nan 0.000 0.578 96 T N 2.433 117.090 114.554 0.172 0.000 2.729 96 T HA 0.271 4.621 4.350 0.000 0.000 0.296 96 T C -0.049 174.715 174.700 0.106 0.000 0.928 96 T CA -0.483 61.678 62.100 0.102 0.000 1.045 96 T CB -0.038 68.874 68.868 0.073 0.000 0.902 96 T HN 0.172 nan 8.240 nan 0.000 0.500 97 V N 5.053 125.023 119.914 0.094 0.000 2.407 97 V HA 0.357 4.477 4.120 0.000 0.000 0.291 97 V C -0.105 176.046 176.094 0.094 0.000 1.018 97 V CA -0.870 61.484 62.300 0.090 0.000 0.842 97 V CB 1.828 33.706 31.823 0.093 0.000 0.996 97 V HN 0.660 nan 8.190 nan 0.000 0.426 98 V N 5.405 125.372 119.914 0.090 0.000 2.364 98 V HA 0.306 4.426 4.120 0.000 0.000 0.272 98 V C -0.573 175.611 176.094 0.151 0.000 1.036 98 V CA -0.696 61.664 62.300 0.100 0.000 0.880 98 V CB 1.172 33.034 31.823 0.065 0.000 0.991 98 V HN 0.748 nan 8.190 nan 0.000 0.460 99 Y N 6.479 126.781 120.300 0.004 0.000 2.404 99 Y HA 0.522 5.073 4.550 0.002 0.000 0.344 99 Y C -0.320 175.548 175.900 -0.053 0.000 0.970 99 Y CA -1.747 56.331 58.100 -0.036 0.000 1.180 99 Y CB 0.858 39.321 38.460 0.005 0.000 1.138 99 Y HN 0.526 nan 8.280 nan 0.000 0.510 100 L N 7.171 128.414 121.223 0.034 0.000 2.261 100 L HA 0.318 4.658 4.340 0.000 0.000 0.289 100 L C 0.083 176.751 176.870 -0.337 0.000 1.059 100 L CA -0.214 54.542 54.840 -0.140 0.000 0.816 100 L CB 0.518 42.548 42.059 -0.048 0.000 1.191 100 L HN 0.568 nan 8.230 nan 0.000 0.431 101 E N 4.067 123.954 120.200 -0.522 0.000 2.301 101 E HA 0.608 4.958 4.350 0.000 0.000 0.275 101 E C -0.735 175.751 176.600 -0.190 0.000 1.030 101 E CA -0.436 55.660 56.400 -0.507 0.000 0.852 101 E CB 2.763 32.134 29.700 -0.548 0.000 1.060 101 E HN 0.439 nan 8.360 nan 0.000 0.401 102 I N 0.823 121.347 120.570 -0.076 0.000 2.841 102 I HA 0.189 4.359 4.170 0.000 0.000 0.298 102 I C -0.735 175.412 176.117 0.051 0.000 1.304 102 I CA -0.571 60.725 61.300 -0.006 0.000 1.019 102 I CB 1.990 40.010 38.000 0.035 0.000 1.282 102 I HN 0.662 nan 8.210 nan 0.000 0.432 103 S N 4.914 120.632 115.700 0.029 0.000 2.592 103 S HA 0.463 4.933 4.470 0.000 0.000 0.271 103 S C 1.075 175.715 174.600 0.067 0.000 1.326 103 S CA 0.087 58.314 58.200 0.045 0.000 1.024 103 S CB 1.737 64.942 63.200 0.008 0.000 0.921 103 S HN 0.843 nan 8.310 nan 0.000 0.527 104 A N 2.542 125.424 122.820 0.104 0.000 1.908 104 A HA 0.097 4.417 4.320 0.000 0.000 0.218 104 A C 2.398 179.904 177.584 -0.131 0.000 1.181 104 A CA 1.873 53.974 52.037 0.105 0.000 0.627 104 A CB -1.671 17.431 19.000 0.169 0.000 0.818 104 A HN 1.385 nan 8.150 nan 0.000 0.445 105 A N -0.835 121.941 122.820 -0.074 0.000 1.877 105 A HA -0.174 4.146 4.320 0.000 0.000 0.216 105 A C 2.069 179.568 177.584 -0.141 0.000 1.186 105 A CA 1.821 53.797 52.037 -0.100 0.000 0.620 105 A CB -0.420 18.549 19.000 -0.053 0.000 0.822 105 A HN 0.437 nan 8.150 nan 0.000 0.443 106 E N -0.429 119.702 120.200 -0.115 0.000 2.107 106 E HA -0.085 4.266 4.350 0.000 0.000 0.191 106 E C 2.209 178.706 176.600 -0.172 0.000 0.982 106 E CA 1.038 57.372 56.400 -0.110 0.000 0.809 106 E CB -0.592 29.070 29.700 -0.063 0.000 0.756 106 E HN 0.529 nan 8.360 nan 0.000 0.459 107 G N 0.597 109.241 108.800 -0.260 0.000 2.418 107 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 107 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 107 G C 1.808 176.291 174.900 -0.696 0.000 1.158 107 G CA 0.913 45.760 45.100 -0.422 0.000 0.771 107 G HN 0.200 nan 8.290 nan 0.000 0.545 108 V N 0.583 120.024 119.914 -0.787 0.000 2.358 108 V HA -0.153 3.967 4.120 0.000 0.000 0.246 108 V C 2.914 178.860 176.094 -0.247 0.000 1.047 108 V CA 1.918 63.910 62.300 -0.513 0.000 1.035 108 V CB -0.455 31.160 31.823 -0.346 0.000 0.658 108 V HN 0.310 nan 8.190 nan 0.000 0.452 109 R N -0.171 120.212 120.500 -0.195 0.000 2.096 109 R HA -0.100 4.240 4.340 0.000 0.000 0.235 109 R C 2.411 178.657 176.300 -0.090 0.000 1.127 109 R CA 1.317 57.348 56.100 -0.115 0.000 0.968 109 R CB -0.276 29.969 30.300 -0.092 0.000 0.861 109 R HN 0.482 nan 8.270 nan 0.000 0.440 110 R N -0.151 120.290 120.500 -0.099 0.000 2.276 110 R HA -0.017 4.323 4.340 0.000 0.000 0.203 110 R C 1.140 177.419 176.300 -0.036 0.000 1.017 110 R CA 1.355 57.422 56.100 -0.055 0.000 1.010 110 R CB 0.236 30.512 30.300 -0.039 0.000 0.900 110 R HN 0.240 nan 8.270 nan 0.000 0.469 111 T N -3.677 110.847 114.554 -0.049 0.000 3.248 111 T HA 0.184 4.534 4.350 0.000 0.000 0.271 111 T C 1.137 175.826 174.700 -0.019 0.000 1.005 111 T CA -0.240 61.854 62.100 -0.010 0.000 0.902 111 T CB 1.183 70.079 68.868 0.046 0.000 1.102 111 T HN 0.145 nan 8.240 nan 0.000 0.548 112 G N 0.365 109.145 108.800 -0.034 0.000 3.233 112 G HA2 0.501 4.461 3.960 0.000 0.000 0.227 112 G HA3 0.501 4.461 3.960 0.000 0.000 0.227 112 G C 0.696 175.584 174.900 -0.021 0.000 1.175 112 G CA -0.153 44.929 45.100 -0.029 0.000 0.781 112 G HN 0.689 nan 8.290 nan 0.000 0.542 113 G N 0.343 109.132 108.800 -0.018 0.000 2.508 113 G HA2 0.220 4.180 3.960 0.000 0.000 0.278 113 G HA3 0.220 4.180 3.960 0.000 0.000 0.278 113 G C 0.762 175.653 174.900 -0.015 0.000 1.389 113 G CA -0.218 44.873 45.100 -0.015 0.000 1.050 113 G HN 0.379 nan 8.290 nan 0.000 0.522 114 N N -1.142 117.549 118.700 -0.014 0.000 2.313 114 N HA 0.010 4.750 4.740 0.000 0.000 0.207 114 N C -0.112 175.387 175.510 -0.018 0.000 1.141 114 N CA -0.146 52.895 53.050 -0.015 0.000 0.830 114 N CB 0.102 38.581 38.487 -0.013 0.000 1.008 114 N HN 0.186 nan 8.380 nan 0.000 0.481 115 T N 1.359 115.902 114.554 -0.018 0.000 2.888 115 T HA 0.071 4.421 4.350 0.000 0.000 0.301 115 T C 0.443 175.122 174.700 -0.034 0.000 1.001 115 T CA -0.286 61.801 62.100 -0.022 0.000 1.147 115 T CB 1.895 70.752 68.868 -0.017 0.000 0.931 115 T HN -0.050 nan 8.240 nan 0.000 0.541 116 V N 5.657 125.545 119.914 -0.043 0.000 2.521 116 V HA 0.235 4.355 4.120 0.000 0.000 0.286 116 V C 0.649 176.684 176.094 -0.099 0.000 1.034 116 V CA 0.101 62.363 62.300 -0.064 0.000 1.045 116 V CB 0.094 31.880 31.823 -0.061 0.000 0.974 116 V HN 0.727 nan 8.190 nan 0.000 0.480 117 R N 5.059 125.486 120.500 -0.120 0.000 2.545 117 R HA 0.299 4.639 4.340 0.000 0.000 0.289 117 R C -2.193 173.964 176.300 -0.238 0.000 1.327 117 R CA -1.483 54.513 56.100 -0.174 0.000 1.040 117 R CB 1.577 31.814 30.300 -0.105 0.000 1.176 117 R HN 0.422 nan 8.270 nan 0.000 0.518 118 P HA -0.182 nan 4.420 nan 0.000 0.217 118 P C 0.586 177.682 177.300 -0.339 0.000 1.148 118 P CA 1.320 64.148 63.100 -0.454 0.000 0.834 118 P CB 0.335 31.454 31.700 -0.967 0.000 0.783 119 L N -2.385 118.633 121.223 -0.342 0.000 2.640 119 L HA 0.181 4.521 4.340 0.000 0.000 0.230 119 L C 0.895 177.706 176.870 -0.098 0.000 1.123 119 L CA 0.079 54.810 54.840 -0.182 0.000 0.900 119 L CB 0.133 42.095 42.059 -0.161 0.000 1.146 119 L HN -0.054 nan 8.230 nan 0.000 0.484 120 L N 0.824 121.993 121.223 -0.092 0.000 2.625 120 L HA 0.501 4.841 4.340 0.000 0.000 0.255 120 L C -0.235 176.621 176.870 -0.023 0.000 1.493 120 L CA -0.158 54.669 54.840 -0.022 0.000 0.796 120 L CB 1.097 43.170 42.059 0.022 0.000 1.064 120 L HN 0.037 nan 8.230 nan 0.000 0.516 121 A N -0.183 122.618 122.820 -0.032 0.000 2.340 121 A HA 0.841 5.161 4.320 0.000 0.000 0.331 121 A C 0.361 177.938 177.584 -0.012 0.000 1.140 121 A CA -0.221 51.799 52.037 -0.028 0.000 0.801 121 A CB 1.294 20.268 19.000 -0.043 0.000 1.234 121 A HN 0.389 nan 8.150 nan 0.000 0.469 122 G N 0.999 109.794 108.800 -0.010 0.000 2.634 122 G HA2 0.518 4.478 3.960 0.000 0.000 0.255 122 G HA3 0.518 4.478 3.960 0.000 0.000 0.255 122 G C -1.737 173.160 174.900 -0.005 0.000 1.205 122 G CA -0.743 44.354 45.100 -0.005 0.000 0.884 122 G HN 0.683 nan 8.290 nan 0.000 0.549 123 P HA 0.287 nan 4.420 nan 0.000 0.282 123 P C -0.747 176.556 177.300 0.005 0.000 1.287 123 P CA -0.394 62.706 63.100 0.000 0.000 0.792 123 P CB 0.690 32.390 31.700 0.000 0.000 1.163 124 D N -1.431 118.973 120.400 0.007 0.000 2.723 124 D HA -0.162 4.478 4.640 0.000 0.000 0.236 124 D C 1.204 177.518 176.300 0.024 0.000 1.138 124 D CA 0.581 54.589 54.000 0.014 0.000 0.676 124 D CB -1.013 39.796 40.800 0.014 0.000 1.069 124 D HN 0.480 nan 8.370 nan 0.000 0.430 125 R N 0.652 121.165 120.500 0.022 0.000 2.081 125 R HA -0.074 4.266 4.340 0.000 0.000 0.235 125 R C 2.432 178.775 176.300 0.072 0.000 1.131 125 R CA 1.822 57.946 56.100 0.040 0.000 0.960 125 R CB -0.118 30.197 30.300 0.024 0.000 0.856 125 R HN 0.290 nan 8.270 nan 0.000 0.436 126 A N 0.735 123.581 122.820 0.043 0.000 1.908 126 A HA -0.212 4.108 4.320 0.000 0.000 0.218 126 A C 1.896 179.537 177.584 0.095 0.000 1.181 126 A CA 1.808 53.876 52.037 0.053 0.000 0.627 126 A CB -0.435 18.571 19.000 0.009 0.000 0.818 126 A HN 0.344 nan 8.150 nan 0.000 0.445 127 E N 0.149 120.387 120.200 0.064 0.000 2.058 127 E HA -0.163 4.188 4.350 0.000 0.000 0.194 127 E C 2.029 178.672 176.600 0.072 0.000 0.997 127 E CA 1.651 58.086 56.400 0.059 0.000 0.801 127 E CB -0.171 29.551 29.700 0.037 0.000 0.746 127 E HN 0.651 nan 8.360 nan 0.000 0.450 128 K N -0.682 119.762 120.400 0.073 0.000 2.097 128 K HA -0.161 4.159 4.320 0.000 0.000 0.206 128 K C 2.077 178.725 176.600 0.080 0.000 1.049 128 K CA 1.124 57.446 56.287 0.060 0.000 0.933 128 K CB -0.218 32.309 32.500 0.044 0.000 0.717 128 K HN 0.170 nan 8.250 nan 0.000 0.442 129 Y N 1.911 122.217 120.300 0.011 0.000 2.163 129 Y HA -0.148 4.402 4.550 -0.001 0.000 0.288 129 Y C 2.214 178.133 175.900 0.032 0.000 1.136 129 Y CA 1.379 59.492 58.100 0.021 0.000 1.147 129 Y CB 0.093 38.563 38.460 0.016 0.000 0.987 129 Y HN -0.098 nan 8.280 nan 0.000 0.509 130 R N -0.280 120.360 120.500 0.233 0.000 2.105 130 R HA -0.196 4.144 4.340 0.000 0.000 0.239 130 R C 2.414 178.754 176.300 0.066 0.000 1.135 130 R CA 1.118 57.308 56.100 0.151 0.000 0.967 130 R CB -0.609 29.760 30.300 0.115 0.000 0.861 130 R HN 0.430 nan 8.270 nan 0.000 0.442 131 A N 1.189 124.034 122.820 0.041 0.000 1.898 131 A HA -0.113 4.207 4.320 0.000 0.000 0.216 131 A C 2.177 179.751 177.584 -0.017 0.000 1.181 131 A CA 1.066 53.111 52.037 0.013 0.000 0.620 131 A CB -0.461 18.547 19.000 0.012 0.000 0.819 131 A HN 0.167 nan 8.150 nan 0.000 0.442 132 L N -1.315 119.874 121.223 -0.056 0.000 2.056 132 L HA -0.174 4.166 4.340 0.000 0.000 0.207 132 L C 2.819 179.645 176.870 -0.073 0.000 1.078 132 L CA 1.740 56.524 54.840 -0.092 0.000 0.749 132 L CB -0.454 41.500 42.059 -0.175 0.000 0.901 132 L HN 0.566 nan 8.230 nan 0.000 0.433 133 M N -0.177 119.379 119.600 -0.073 0.000 2.117 133 M HA -0.191 4.289 4.480 0.000 0.000 0.262 133 M C 2.381 178.713 176.300 0.053 0.000 1.065 133 M CA 1.958 57.273 55.300 0.025 0.000 1.114 133 M CB -0.086 32.558 32.600 0.073 0.000 1.361 133 M HN 0.247 nan 8.290 nan 0.000 0.408 134 A N 0.398 123.237 122.820 0.033 0.000 1.902 134 A HA -0.233 4.087 4.320 0.000 0.000 0.217 134 A C 2.146 179.732 177.584 0.004 0.000 1.181 134 A CA 2.152 54.207 52.037 0.029 0.000 0.623 134 A CB -0.693 18.322 19.000 0.024 0.000 0.818 134 A HN 0.608 nan 8.150 nan 0.000 0.443 135 K N -0.789 119.599 120.400 -0.020 0.000 2.116 135 K HA -0.019 4.301 4.320 0.000 0.000 0.203 135 K C 2.107 178.647 176.600 -0.101 0.000 1.052 135 K CA 1.000 57.258 56.287 -0.049 0.000 0.952 135 K CB -0.051 32.420 32.500 -0.049 0.000 0.729 135 K HN 0.419 nan 8.250 nan 0.000 0.446 136 R N -0.344 120.075 120.500 -0.136 0.000 2.246 136 R HA 0.153 4.493 4.340 0.000 0.000 0.199 136 R C 2.151 178.244 176.300 -0.344 0.000 0.984 136 R CA 0.513 56.409 56.100 -0.340 0.000 1.015 136 R CB 0.083 30.100 30.300 -0.471 0.000 0.930 136 R HN 0.134 nan 8.270 nan 0.000 0.475 137 A N 2.699 125.504 122.820 -0.026 0.000 1.892 137 A HA -0.131 4.189 4.320 0.000 0.000 0.218 137 A C -0.424 177.169 177.584 0.015 0.000 1.188 137 A CA 1.393 53.510 52.037 0.133 0.000 0.631 137 A CB -1.371 17.728 19.000 0.165 0.000 0.822 137 A HN 0.143 nan 8.150 nan 0.000 0.447 138 P HA -0.106 nan 4.420 nan 0.000 0.218 138 P C 1.355 178.593 177.300 -0.103 0.000 1.149 138 P CA 0.851 63.926 63.100 -0.042 0.000 0.817 138 P CB -0.124 31.552 31.700 -0.040 0.000 0.785 139 L N -2.982 118.113 121.223 -0.212 0.000 2.072 139 L HA -0.145 4.195 4.340 0.000 0.000 0.205 139 L C 2.402 179.105 176.870 -0.279 0.000 1.079 139 L CA 1.370 56.051 54.840 -0.264 0.000 0.752 139 L CB -1.123 40.715 42.059 -0.368 0.000 0.906 139 L HN -0.041 nan 8.230 nan 0.000 0.436 140 Y N 0.487 120.597 120.300 -0.317 0.000 2.145 140 Y HA -0.161 4.389 4.550 0.000 0.000 0.286 140 Y C 2.811 178.420 175.900 -0.484 0.000 1.145 140 Y CA 0.969 58.709 58.100 -0.599 0.000 1.148 140 Y CB -0.592 37.053 38.460 -1.359 0.000 0.981 140 Y HN 0.016 nan 8.280 nan 0.000 0.507 141 R N -0.123 120.283 120.500 -0.158 0.000 2.096 141 R HA -0.161 4.179 4.340 0.000 0.000 0.235 141 R C 2.298 178.610 176.300 0.019 0.000 1.127 141 R CA 1.438 57.554 56.100 0.026 0.000 0.968 141 R CB -0.325 30.035 30.300 0.099 0.000 0.861 141 R HN 0.312 nan 8.270 nan 0.000 0.440 142 R N 0.233 120.720 120.500 -0.021 0.000 2.096 142 R HA -0.101 4.239 4.340 0.000 0.000 0.235 142 R C 2.324 178.625 176.300 0.001 0.000 1.127 142 R CA 1.630 57.724 56.100 -0.011 0.000 0.968 142 R CB -0.141 30.140 30.300 -0.032 0.000 0.861 142 R HN 0.236 nan 8.270 nan 0.000 0.440 143 V N -2.664 117.247 119.914 -0.005 0.000 3.174 143 V HA 0.328 4.448 4.120 0.000 0.000 0.254 143 V C 0.932 177.055 176.094 0.049 0.000 1.120 143 V CA 0.204 62.517 62.300 0.021 0.000 1.114 143 V CB -0.332 31.502 31.823 0.018 0.000 0.756 143 V HN 0.122 nan 8.190 nan 0.000 0.467 144 A N 1.715 124.570 122.820 0.059 0.000 2.462 144 A HA 0.461 4.782 4.320 0.000 0.000 0.243 144 A C 1.281 178.921 177.584 0.093 0.000 1.076 144 A CA 0.687 52.786 52.037 0.104 0.000 0.773 144 A CB 0.220 19.331 19.000 0.185 0.000 1.010 144 A HN 0.797 nan 8.150 nan 0.000 0.493 145 T N -0.553 114.055 114.554 0.089 0.000 2.985 145 T HA 0.411 4.762 4.350 0.000 0.000 0.254 145 T C 0.284 175.023 174.700 0.065 0.000 1.021 145 T CA 0.360 62.500 62.100 0.067 0.000 0.957 145 T CB -0.073 68.828 68.868 0.055 0.000 1.047 145 T HN 0.648 nan 8.240 nan 0.000 0.511 146 M N 1.584 121.234 119.600 0.084 0.000 2.277 146 M HA 0.460 4.940 4.480 0.000 0.000 0.282 146 M C -1.888 174.475 176.300 0.105 0.000 1.074 146 M CA -0.583 54.759 55.300 0.070 0.000 0.954 146 M CB 2.186 34.809 32.600 0.038 0.000 1.672 146 M HN -0.087 nan 8.290 nan 0.000 0.471 147 R N 3.487 124.042 120.500 0.091 0.000 2.338 147 R HA 0.729 5.069 4.340 0.000 0.000 0.317 147 R C -1.394 174.913 176.300 0.011 0.000 0.968 147 R CA -0.707 55.428 56.100 0.059 0.000 0.849 147 R CB 2.129 32.472 30.300 0.073 0.000 1.128 147 R HN 0.508 nan 8.270 nan 0.000 0.448 148 V N 2.652 122.532 119.914 -0.056 0.000 2.656 148 V HA 0.188 4.308 4.120 0.000 0.000 0.307 148 V C -0.694 175.331 176.094 -0.114 0.000 1.051 148 V CA -0.991 61.301 62.300 -0.012 0.000 0.893 148 V CB 2.379 34.235 31.823 0.055 0.000 0.999 148 V HN 0.650 nan 8.190 nan 0.000 0.426 149 D N 1.865 122.210 120.400 -0.093 0.000 2.280 149 D HA 0.404 5.044 4.640 0.000 0.000 0.243 149 D C 0.908 177.152 176.300 -0.092 0.000 1.129 149 D CA -0.056 53.875 54.000 -0.115 0.000 0.848 149 D CB 1.559 42.298 40.800 -0.102 0.000 1.107 149 D HN 0.761 nan 8.370 nan 0.000 0.471 150 T N -1.199 113.303 114.554 -0.087 0.000 3.145 150 T HA 0.108 4.458 4.350 0.000 0.000 0.255 150 T C 0.349 175.018 174.700 -0.052 0.000 1.039 150 T CA -0.586 61.478 62.100 -0.060 0.000 0.928 150 T CB -0.119 68.719 68.868 -0.050 0.000 1.029 150 T HN 0.075 nan 8.240 nan 0.000 0.554 151 N N 2.773 121.439 118.700 -0.058 0.000 2.406 151 N HA 0.284 5.024 4.740 0.000 0.000 0.251 151 N C 0.827 176.309 175.510 -0.047 0.000 1.069 151 N CA -0.053 52.968 53.050 -0.047 0.000 0.947 151 N CB 1.225 39.686 38.487 -0.044 0.000 1.111 151 N HN 0.477 nan 8.380 nan 0.000 0.497 152 R N 0.911 121.387 120.500 -0.040 0.000 3.569 152 R HA -0.189 4.151 4.340 0.000 0.000 0.372 152 R C -0.426 175.851 176.300 -0.039 0.000 0.548 152 R CA 1.088 57.166 56.100 -0.037 0.000 1.528 152 R CB -0.501 29.777 30.300 -0.037 0.000 1.868 152 R HN 0.390 nan 8.270 nan 0.000 0.376 153 R N 3.037 123.509 120.500 -0.048 0.000 2.345 153 R HA 0.040 4.380 4.340 0.000 0.000 0.331 153 R C -0.374 175.905 176.300 -0.035 0.000 1.067 153 R CA 0.542 56.612 56.100 -0.050 0.000 0.962 153 R CB -0.247 30.010 30.300 -0.072 0.000 0.987 153 R HN 0.443 nan 8.270 nan 0.000 0.451 154 N N 3.473 122.157 118.700 -0.027 0.000 2.283 154 N HA -0.063 4.677 4.740 0.000 0.000 0.236 154 N C -1.899 173.602 175.510 -0.014 0.000 1.252 154 N CA -0.642 52.397 53.050 -0.019 0.000 0.856 154 N CB 0.134 38.612 38.487 -0.015 0.000 1.099 154 N HN 0.125 nan 8.380 nan 0.000 0.444 155 P HA -0.199 nan 4.420 nan 0.000 0.214 155 P C 1.507 178.810 177.300 0.004 0.000 1.172 155 P CA 2.437 65.536 63.100 -0.002 0.000 0.925 155 P CB -0.397 31.302 31.700 -0.001 0.000 0.793 156 G N -0.224 108.578 108.800 0.004 0.000 2.556 156 G HA2 -0.358 3.603 3.960 0.000 0.000 0.220 156 G HA3 -0.358 3.603 3.960 0.000 0.000 0.220 156 G C 1.676 176.585 174.900 0.015 0.000 1.156 156 G CA 1.464 46.570 45.100 0.009 0.000 0.766 156 G HN 0.411 nan 8.290 nan 0.000 0.583 157 A N -0.268 122.557 122.820 0.008 0.000 1.933 157 A HA 0.115 4.435 4.320 0.000 0.000 0.218 157 A C 2.630 180.234 177.584 0.032 0.000 1.175 157 A CA 1.883 53.927 52.037 0.010 0.000 0.628 157 A CB -0.493 18.498 19.000 -0.014 0.000 0.814 157 A HN 0.309 nan 8.150 nan 0.000 0.444 158 V N -0.361 119.567 119.914 0.024 0.000 2.307 158 V HA -0.224 3.896 4.120 0.000 0.000 0.245 158 V C 2.582 178.723 176.094 0.078 0.000 1.045 158 V CA 1.980 64.310 62.300 0.050 0.000 1.024 158 V CB -0.832 31.003 31.823 0.020 0.000 0.651 158 V HN 0.376 nan 8.190 nan 0.000 0.449 159 V N -0.069 119.873 119.914 0.047 0.000 2.332 159 V HA -0.305 3.815 4.120 0.000 0.000 0.248 159 V C 2.575 178.696 176.094 0.045 0.000 1.055 159 V CA 2.258 64.582 62.300 0.040 0.000 1.038 159 V CB -0.852 30.986 31.823 0.026 0.000 0.651 159 V HN 0.442 nan 8.190 nan 0.000 0.450 160 R N -0.841 119.691 120.500 0.053 0.000 2.081 160 R HA -0.179 4.161 4.340 0.000 0.000 0.235 160 R C 2.397 178.744 176.300 0.077 0.000 1.131 160 R CA 1.760 57.891 56.100 0.053 0.000 0.960 160 R CB -0.533 29.797 30.300 0.049 0.000 0.856 160 R HN 0.654 nan 8.270 nan 0.000 0.436 161 H N 0.406 119.474 119.070 -0.003 0.000 2.353 161 H HA -0.017 4.539 4.556 -0.000 0.000 0.300 161 H C 1.715 177.043 175.328 -0.000 0.000 1.090 161 H CA 1.792 57.838 56.048 -0.004 0.000 1.327 161 H CB -0.040 29.717 29.762 -0.009 0.000 1.383 161 H HN 0.111 nan 8.280 nan 0.000 0.508 162 I N -0.309 120.258 120.570 -0.004 0.000 2.202 162 I HA -0.249 3.921 4.170 0.000 0.000 0.242 162 I C 2.196 178.278 176.117 -0.058 0.000 1.091 162 I CA 0.967 62.236 61.300 -0.053 0.000 1.368 162 I CB -0.252 37.753 38.000 0.008 0.000 1.058 162 I HN 0.235 nan 8.210 nan 0.000 0.410 163 L N 0.501 121.709 121.223 -0.026 0.000 2.083 163 L HA -0.217 4.124 4.340 0.000 0.000 0.209 163 L C 2.830 179.677 176.870 -0.037 0.000 1.083 163 L CA 1.755 56.583 54.840 -0.021 0.000 0.752 163 L CB -0.678 41.379 42.059 -0.003 0.000 0.899 163 L HN 0.391 nan 8.230 nan 0.000 0.433 164 S N -0.390 115.277 115.700 -0.055 0.000 2.371 164 S HA -0.159 4.311 4.470 0.000 0.000 0.224 164 S C 2.088 176.635 174.600 -0.089 0.000 1.029 164 S CA 0.537 58.701 58.200 -0.060 0.000 0.978 164 S CB -0.363 62.807 63.200 -0.050 0.000 0.833 164 S HN 0.340 nan 8.310 nan 0.000 0.466 165 R N 0.555 120.961 120.500 -0.157 0.000 2.189 165 R HA 0.223 4.563 4.340 0.000 0.000 0.223 165 R C 2.119 178.372 176.300 -0.078 0.000 1.092 165 R CA 0.853 56.865 56.100 -0.146 0.000 0.989 165 R CB -0.439 29.720 30.300 -0.235 0.000 0.876 165 R HN 0.456 nan 8.270 nan 0.000 0.457 166 L N 0.072 121.259 121.223 -0.060 0.000 2.179 166 L HA -0.122 4.218 4.340 0.000 0.000 0.208 166 L C 2.145 179.001 176.870 -0.022 0.000 1.096 166 L CA 1.172 55.994 54.840 -0.030 0.000 0.779 166 L CB -0.136 41.912 42.059 -0.019 0.000 0.922 166 L HN 0.200 nan 8.230 nan 0.000 0.443 167 Q N -0.494 119.291 119.800 -0.026 0.000 2.269 167 Q HA 0.011 4.351 4.340 0.000 0.000 0.201 167 Q C 0.420 176.410 176.000 -0.017 0.000 0.946 167 Q CA 0.468 56.261 55.803 -0.018 0.000 0.877 167 Q CB 0.525 29.254 28.738 -0.015 0.000 0.963 167 Q HN 0.422 nan 8.270 nan 0.000 0.472 168 V N -1.731 118.170 119.914 -0.022 0.000 2.994 168 V HA 0.557 4.677 4.120 0.000 0.000 0.318 168 V C -2.382 173.702 176.094 -0.016 0.000 1.085 168 V CA -2.265 60.024 62.300 -0.017 0.000 0.998 168 V CB 0.520 32.333 31.823 -0.017 0.000 1.063 168 V HN -0.082 nan 8.190 nan 0.000 0.447 169 P HA 0.000 nan 4.420 nan 0.000 0.216 169 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 169 P CB 0.000 31.698 31.700 -0.004 0.000 0.726