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 2iyr_1_A DATA FIRST_RESID 2 DATA SEQUENCE APKAVLVGLP GSGKSTIGRR LAKALGVGLL DTDVAIEQRT GRSIADIFAT DATA SEQUENCE DGEQEFRRIE EDVVRAALAD HDGVLSLGGG AVTSPGVRAA LAGHTVVYLE DATA SEQUENCE ISAAEGVRRT GGNTXXXXXA GPDRAEKYRA LMAKRAPLYR RVATMRVDTN DATA SEQUENCE RRNPGAVVRH ILSRLQVPS 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 0.000 177.646 177.584 0.103 0.000 1.274 2 A CA 0.000 52.131 52.037 0.156 0.000 0.836 2 A CB 0.000 19.074 19.000 0.123 0.000 0.831 3 P HA 0.241 nan 4.420 nan 0.000 0.269 3 P C 0.700 178.034 177.300 0.056 0.000 1.209 3 P CA -0.128 63.006 63.100 0.056 0.000 0.776 3 P CB 0.904 32.661 31.700 0.095 0.000 0.876 4 K N 2.722 123.125 120.400 0.005 0.000 2.063 4 K HA -0.039 4.283 4.320 0.002 0.000 0.208 4 K C 0.196 176.817 176.600 0.036 0.000 1.048 4 K CA 1.665 57.958 56.287 0.011 0.000 0.928 4 K CB -0.358 32.135 32.500 -0.012 0.000 0.713 4 K HN 0.571 nan 8.250 nan 0.000 0.442 5 A N -0.467 122.381 122.820 0.046 0.000 2.459 5 A HA 0.525 4.846 4.320 0.002 0.000 0.296 5 A C -1.543 176.079 177.584 0.063 0.000 1.039 5 A CA -0.837 51.233 52.037 0.056 0.000 0.698 5 A CB 1.881 20.907 19.000 0.045 0.000 1.261 5 A HN -0.080 nan 8.150 nan 0.000 0.405 6 V N 3.752 123.701 119.914 0.059 0.000 2.348 6 V HA 0.320 4.441 4.120 0.002 0.000 0.270 6 V C -0.032 176.086 176.094 0.039 0.000 1.037 6 V CA -0.150 62.173 62.300 0.039 0.000 0.872 6 V CB 0.721 32.550 31.823 0.011 0.000 1.002 6 V HN 0.727 nan 8.190 nan 0.000 0.464 7 L N 6.297 127.539 121.223 0.031 0.000 2.292 7 L HA 0.689 5.030 4.340 0.002 0.000 0.284 7 L C -0.148 176.721 176.870 -0.003 0.000 1.065 7 L CA -0.508 54.346 54.840 0.022 0.000 0.806 7 L CB 1.667 43.737 42.059 0.019 0.000 1.175 7 L HN 0.611 nan 8.230 nan 0.000 0.431 8 V N -0.031 119.868 119.914 -0.025 0.000 2.876 8 V HA 1.084 5.205 4.120 0.002 0.000 0.312 8 V C -0.252 175.688 176.094 -0.256 0.000 1.085 8 V CA -0.291 61.915 62.300 -0.155 0.000 0.945 8 V CB 1.606 33.328 31.823 -0.169 0.000 1.017 8 V HN 0.864 nan 8.190 nan 0.000 0.428 9 G N 2.456 110.961 108.800 -0.492 0.000 2.489 9 G HA2 0.528 4.489 3.960 0.002 0.000 0.291 9 G HA3 0.528 4.489 3.960 0.002 0.000 0.291 9 G C -2.015 172.735 174.900 -0.251 0.000 1.487 9 G CA -0.902 43.981 45.100 -0.362 0.000 0.795 9 G HN 0.746 nan 8.290 nan 0.000 0.513 10 L N 0.675 121.900 121.223 0.002 0.000 2.456 10 L HA 0.524 4.865 4.340 0.002 0.000 0.257 10 L C -1.811 175.142 176.870 0.139 0.000 1.162 10 L CA -1.974 52.966 54.840 0.168 0.000 0.808 10 L CB 0.725 42.914 42.059 0.217 0.000 1.136 10 L HN 0.244 nan 8.230 nan 0.000 0.466 11 P HA 0.247 nan 4.420 nan 0.000 0.267 11 P C 0.496 177.908 177.300 0.185 0.000 1.205 11 P CA 0.723 63.925 63.100 0.170 0.000 0.765 11 P CB 0.593 32.417 31.700 0.207 0.000 0.828 12 G N 2.446 111.301 108.800 0.091 0.000 2.234 12 G HA2 -0.303 3.658 3.960 0.002 0.000 0.235 12 G HA3 -0.303 3.658 3.960 0.002 0.000 0.235 12 G C 1.189 176.121 174.900 0.054 0.000 0.997 12 G CA 0.437 45.578 45.100 0.069 0.000 0.623 12 G HN 0.593 nan 8.290 nan 0.000 0.514 13 S N 0.426 116.158 115.700 0.052 0.000 2.515 13 S HA 0.376 4.847 4.470 0.002 0.000 0.231 13 S C 2.242 176.840 174.600 -0.003 0.000 0.987 13 S CA 1.478 59.687 58.200 0.014 0.000 0.936 13 S CB -0.061 63.139 63.200 -0.001 0.000 0.766 13 S HN 2.426 nan 8.310 nan 0.000 0.528 14 G N 1.696 110.500 108.800 0.005 0.000 2.147 14 G HA2 -0.331 3.630 3.960 0.002 0.000 0.244 14 G HA3 -0.331 3.630 3.960 0.002 0.000 0.244 14 G C 0.594 175.494 174.900 -0.001 0.000 1.005 14 G CA 0.538 45.638 45.100 -0.000 0.000 0.713 14 G HN 0.560 nan 8.290 nan 0.000 0.515 15 K N 0.205 120.605 120.400 -0.000 0.000 2.063 15 K HA -0.089 4.232 4.320 0.002 0.000 0.208 15 K C 2.663 179.265 176.600 0.004 0.000 1.048 15 K CA 1.957 58.242 56.287 -0.003 0.000 0.928 15 K CB -0.295 32.200 32.500 -0.009 0.000 0.713 15 K HN 0.375 nan 8.250 nan 0.000 0.442 16 S N -0.030 115.674 115.700 0.007 0.000 2.348 16 S HA -0.130 4.341 4.470 0.002 0.000 0.221 16 S C 1.900 176.505 174.600 0.008 0.000 1.033 16 S CA 1.903 60.108 58.200 0.009 0.000 1.010 16 S CB -0.431 62.775 63.200 0.008 0.000 0.891 16 S HN 0.458 nan 8.310 nan 0.000 0.442 17 T N 2.869 117.427 114.554 0.006 0.000 2.684 17 T HA -0.047 4.304 4.350 0.002 0.000 0.267 17 T C 1.740 176.444 174.700 0.007 0.000 1.036 17 T CA 1.126 63.229 62.100 0.005 0.000 1.148 17 T CB -0.342 68.527 68.868 0.002 0.000 0.863 17 T HN 0.229 nan 8.240 nan 0.000 0.436 18 I N 1.344 121.918 120.570 0.006 0.000 2.315 18 I HA -0.075 4.096 4.170 0.002 0.000 0.248 18 I C 2.912 179.037 176.117 0.015 0.000 1.117 18 I CA 1.359 62.664 61.300 0.009 0.000 1.404 18 I CB -1.732 36.271 38.000 0.006 0.000 1.071 18 I HN 0.323 nan 8.210 nan 0.000 0.419 19 G N 0.955 109.765 108.800 0.016 0.000 2.446 19 G HA2 -0.254 3.707 3.960 0.002 0.000 0.217 19 G HA3 -0.254 3.707 3.960 0.002 0.000 0.217 19 G C 1.909 176.824 174.900 0.025 0.000 1.168 19 G CA 0.411 45.524 45.100 0.023 0.000 0.771 19 G HN 0.302 nan 8.290 nan 0.000 0.551 20 R N -0.343 120.168 120.500 0.020 0.000 2.073 20 R HA 0.009 4.351 4.340 0.002 0.000 0.234 20 R C 2.832 179.143 176.300 0.018 0.000 1.134 20 R CA 1.005 57.116 56.100 0.019 0.000 0.952 20 R CB -0.280 30.029 30.300 0.014 0.000 0.850 20 R HN 0.162 nan 8.270 nan 0.000 0.433 21 R N 0.592 121.102 120.500 0.015 0.000 2.096 21 R HA -0.137 4.204 4.340 0.002 0.000 0.235 21 R C 2.263 178.573 176.300 0.017 0.000 1.127 21 R CA 1.022 57.130 56.100 0.014 0.000 0.968 21 R CB -0.539 29.768 30.300 0.012 0.000 0.861 21 R HN 0.169 nan 8.270 nan 0.000 0.440 22 L N 0.458 121.693 121.223 0.020 0.000 2.095 22 L HA 0.044 4.385 4.340 0.002 0.000 0.204 22 L C 2.204 179.087 176.870 0.022 0.000 1.080 22 L CA 1.786 56.639 54.840 0.021 0.000 0.759 22 L CB -0.652 41.422 42.059 0.025 0.000 0.914 22 L HN 0.074 nan 8.230 nan 0.000 0.439 23 A N -0.462 122.374 122.820 0.028 0.000 1.933 23 A HA -0.248 4.073 4.320 0.002 0.000 0.218 23 A C 2.449 180.046 177.584 0.022 0.000 1.175 23 A CA 1.926 53.981 52.037 0.031 0.000 0.628 23 A CB -0.589 18.439 19.000 0.046 0.000 0.814 23 A HN 0.506 nan 8.150 nan 0.000 0.444 24 K N -0.310 120.101 120.400 0.019 0.000 2.057 24 K HA -0.029 4.292 4.320 0.002 0.000 0.206 24 K C 2.149 178.755 176.600 0.011 0.000 1.050 24 K CA 1.140 57.436 56.287 0.015 0.000 0.935 24 K CB -0.331 32.178 32.500 0.013 0.000 0.715 24 K HN 0.332 nan 8.250 nan 0.000 0.439 25 A N 1.177 124.004 122.820 0.011 0.000 1.933 25 A HA -0.098 4.223 4.320 0.002 0.000 0.218 25 A C 2.036 179.624 177.584 0.006 0.000 1.175 25 A CA 1.240 53.282 52.037 0.009 0.000 0.628 25 A CB -0.466 18.540 19.000 0.010 0.000 0.814 25 A HN 0.336 nan 8.150 nan 0.000 0.444 26 L N -1.330 119.897 121.223 0.007 0.000 2.418 26 L HA 0.172 4.513 4.340 0.002 0.000 0.218 26 L C 1.527 178.398 176.870 0.000 0.000 1.125 26 L CA 0.525 55.366 54.840 0.002 0.000 0.835 26 L CB -0.299 41.761 42.059 0.002 0.000 0.953 26 L HN 0.572 nan 8.230 nan 0.000 0.454 27 G N 1.278 110.081 108.800 0.004 0.000 2.298 27 G HA2 -0.182 3.779 3.960 0.002 0.000 0.287 27 G HA3 -0.182 3.779 3.960 0.002 0.000 0.287 27 G C -0.095 174.805 174.900 0.000 0.000 1.075 27 G CA 0.299 45.401 45.100 0.004 0.000 0.960 27 G HN 0.291 nan 8.290 nan 0.000 0.502 28 V N -2.717 117.199 119.914 0.004 0.000 3.141 28 V HA 1.017 5.138 4.120 0.002 0.000 0.312 28 V C 0.885 176.994 176.094 0.024 0.000 1.157 28 V CA -0.506 61.790 62.300 -0.006 0.000 1.041 28 V CB 1.608 33.413 31.823 -0.030 0.000 1.071 28 V HN 1.447 nan 8.190 nan 0.000 0.441 29 G N 0.618 109.437 108.800 0.032 0.000 2.483 29 G HA2 0.491 4.452 3.960 0.002 0.000 0.248 29 G HA3 0.491 4.452 3.960 0.002 0.000 0.248 29 G C -0.933 174.111 174.900 0.240 0.000 1.248 29 G CA -0.267 44.919 45.100 0.144 0.000 0.838 29 G HN 1.033 nan 8.290 nan 0.000 0.566 30 L N 2.363 123.690 121.223 0.172 0.000 2.280 30 L HA 0.601 4.942 4.340 0.002 0.000 0.287 30 L C -0.546 176.324 176.870 0.000 0.000 1.023 30 L CA -0.694 54.218 54.840 0.120 0.000 0.819 30 L CB 1.352 43.446 42.059 0.058 0.000 1.212 30 L HN 0.423 nan 8.230 nan 0.000 0.420 31 L N 4.954 126.091 121.223 -0.144 0.000 2.319 31 L HA 0.484 4.825 4.340 0.002 0.000 0.281 31 L C -1.074 175.708 176.870 -0.147 0.000 1.005 31 L CA -0.453 54.206 54.840 -0.301 0.000 0.828 31 L CB 1.281 42.886 42.059 -0.757 0.000 1.227 31 L HN 0.591 nan 8.230 nan 0.000 0.415 32 D N 2.797 123.146 120.400 -0.084 0.000 2.359 32 D HA 0.084 4.725 4.640 0.002 0.000 0.230 32 D C 1.241 177.521 176.300 -0.032 0.000 1.118 32 D CA -0.133 53.844 54.000 -0.037 0.000 0.844 32 D CB 1.910 42.703 40.800 -0.011 0.000 1.059 32 D HN 0.716 nan 8.370 nan 0.000 0.493 33 T N 0.959 115.500 114.554 -0.022 0.000 2.849 33 T HA -0.179 4.172 4.350 0.002 0.000 0.270 33 T C 1.109 175.821 174.700 0.020 0.000 1.066 33 T CA 0.940 63.030 62.100 -0.017 0.000 1.130 33 T CB 0.084 68.943 68.868 -0.015 0.000 0.864 33 T HN 0.248 nan 8.240 nan 0.000 0.481 34 D N 0.895 121.329 120.400 0.057 0.000 2.144 34 D HA -0.001 4.640 4.640 0.002 0.000 0.200 34 D C 2.288 178.633 176.300 0.076 0.000 0.978 34 D CA 0.673 54.738 54.000 0.108 0.000 0.833 34 D CB -0.275 40.594 40.800 0.115 0.000 0.961 34 D HN 0.337 nan 8.370 nan 0.000 0.470 35 V N 1.261 121.197 119.914 0.037 0.000 2.379 35 V HA -0.154 3.967 4.120 0.002 0.000 0.245 35 V C 2.495 178.597 176.094 0.013 0.000 1.044 35 V CA 1.553 63.867 62.300 0.023 0.000 1.036 35 V CB -0.609 31.218 31.823 0.006 0.000 0.664 35 V HN 0.152 nan 8.190 nan 0.000 0.453 36 A N -0.010 122.806 122.820 -0.005 0.000 1.933 36 A HA -0.177 4.144 4.320 0.002 0.000 0.218 36 A C 2.158 179.736 177.584 -0.010 0.000 1.175 36 A CA 1.817 53.843 52.037 -0.020 0.000 0.628 36 A CB -0.526 18.447 19.000 -0.045 0.000 0.814 36 A HN 0.511 nan 8.150 nan 0.000 0.444 37 I N -0.327 120.244 120.570 0.002 0.000 2.179 37 I HA -0.272 3.899 4.170 0.002 0.000 0.242 37 I C 2.511 178.647 176.117 0.032 0.000 1.088 37 I CA 1.699 63.000 61.300 0.003 0.000 1.357 37 I CB -0.421 37.588 38.000 0.015 0.000 1.051 37 I HN 0.416 nan 8.210 nan 0.000 0.409 38 E N 0.331 120.564 120.200 0.055 0.000 2.077 38 E HA -0.277 4.074 4.350 0.002 0.000 0.193 38 E C 2.212 178.830 176.600 0.029 0.000 0.989 38 E CA 1.100 57.531 56.400 0.052 0.000 0.800 38 E CB -0.168 29.565 29.700 0.055 0.000 0.746 38 E HN 0.565 nan 8.360 nan 0.000 0.452 39 Q N 0.136 119.947 119.800 0.018 0.000 2.226 39 Q HA -0.080 4.261 4.340 0.002 0.000 0.204 39 Q C 2.024 178.027 176.000 0.005 0.000 0.975 39 Q CA 0.920 56.728 55.803 0.009 0.000 0.866 39 Q CB 0.129 28.867 28.738 0.001 0.000 0.915 39 Q HN 0.146 nan 8.270 nan 0.000 0.440 40 R N -0.689 119.812 120.500 0.002 0.000 2.223 40 R HA 0.017 4.358 4.340 0.002 0.000 0.198 40 R C 1.868 178.168 176.300 0.001 0.000 0.984 40 R CA 1.514 57.612 56.100 -0.003 0.000 1.018 40 R CB 0.286 30.577 30.300 -0.014 0.000 0.945 40 R HN 0.305 nan 8.270 nan 0.000 0.479 41 T N -4.000 110.560 114.554 0.010 0.000 2.971 41 T HA 0.174 4.525 4.350 0.002 0.000 0.252 41 T C 1.400 176.113 174.700 0.021 0.000 1.022 41 T CA 0.526 62.636 62.100 0.015 0.000 0.980 41 T CB 0.819 69.704 68.868 0.027 0.000 1.044 41 T HN 0.279 nan 8.240 nan 0.000 0.501 42 G N 2.139 110.952 108.800 0.022 0.000 2.187 42 G HA2 -0.286 3.675 3.960 0.002 0.000 0.261 42 G HA3 -0.286 3.675 3.960 0.002 0.000 0.261 42 G C -0.004 174.914 174.900 0.030 0.000 1.000 42 G CA 0.309 45.423 45.100 0.022 0.000 0.718 42 G HN 0.754 nan 8.290 nan 0.000 0.519 43 R N -0.137 120.388 120.500 0.042 0.000 2.750 43 R HA 0.628 4.969 4.340 0.002 0.000 0.281 43 R C 0.512 176.854 176.300 0.070 0.000 0.972 43 R CA -0.147 55.985 56.100 0.053 0.000 0.912 43 R CB 1.589 31.925 30.300 0.060 0.000 1.187 43 R HN 0.384 nan 8.270 nan 0.000 0.464 44 S N 1.954 117.692 115.700 0.064 0.000 2.584 44 S HA 0.111 4.582 4.470 0.002 0.000 0.270 44 S C 1.569 176.234 174.600 0.108 0.000 1.346 44 S CA -0.718 57.524 58.200 0.070 0.000 1.018 44 S CB 0.521 63.747 63.200 0.043 0.000 0.899 44 S HN 0.455 nan 8.310 nan 0.000 0.542 45 I N 1.728 122.366 120.570 0.114 0.000 2.091 45 I HA -0.226 3.945 4.170 0.002 0.000 0.239 45 I C 2.979 179.127 176.117 0.050 0.000 1.061 45 I CA 1.991 63.365 61.300 0.123 0.000 1.317 45 I CB -2.509 35.520 38.000 0.048 0.000 1.031 45 I HN 0.888 nan 8.210 nan 0.000 0.401 46 A N 0.578 123.393 122.820 -0.007 0.000 1.896 46 A HA -0.334 3.987 4.320 0.002 0.000 0.220 46 A C 2.234 179.851 177.584 0.055 0.000 1.206 46 A CA 2.554 54.586 52.037 -0.009 0.000 0.647 46 A CB -1.043 17.942 19.000 -0.024 0.000 0.828 46 A HN 0.555 nan 8.150 nan 0.000 0.455 47 D N -0.476 119.961 120.400 0.061 0.000 2.144 47 D HA -0.105 4.536 4.640 0.002 0.000 0.200 47 D C 1.947 178.302 176.300 0.091 0.000 0.978 47 D CA 1.467 55.506 54.000 0.066 0.000 0.833 47 D CB -0.096 40.737 40.800 0.055 0.000 0.961 47 D HN 0.546 nan 8.370 nan 0.000 0.470 48 I N -0.302 120.347 120.570 0.132 0.000 2.193 48 I HA -0.218 3.953 4.170 0.002 0.000 0.240 48 I C 2.340 178.543 176.117 0.143 0.000 1.084 48 I CA 0.563 61.960 61.300 0.162 0.000 1.365 48 I CB -0.377 37.797 38.000 0.289 0.000 1.064 48 I HN -0.072 nan 8.210 nan 0.000 0.410 49 F N 1.417 121.354 119.950 -0.022 0.000 2.134 49 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 49 F C 2.521 178.291 175.800 -0.049 0.000 1.097 49 F CA 1.652 59.587 58.000 -0.109 0.000 1.264 49 F CB -0.282 38.535 39.000 -0.306 0.000 1.001 49 F HN -0.012 nan 8.300 nan 0.000 0.479 50 A N -1.179 121.760 122.820 0.197 0.000 1.897 50 A HA -0.082 4.239 4.320 0.002 0.000 0.215 50 A C 2.152 179.777 177.584 0.069 0.000 1.181 50 A CA 1.981 54.088 52.037 0.117 0.000 0.620 50 A CB -1.152 17.891 19.000 0.072 0.000 0.821 50 A HN 0.371 nan 8.150 nan 0.000 0.443 51 T N 0.266 114.855 114.554 0.059 0.000 2.668 51 T HA -0.075 4.276 4.350 0.002 0.000 0.258 51 T C 1.392 176.106 174.700 0.023 0.000 1.051 51 T CA 1.429 63.552 62.100 0.038 0.000 1.155 51 T CB -0.420 68.471 68.868 0.038 0.000 0.864 51 T HN 0.396 nan 8.240 nan 0.000 0.413 52 D N 0.681 121.093 120.400 0.019 0.000 2.234 52 D HA 0.289 4.930 4.640 0.002 0.000 0.205 52 D C 1.220 177.500 176.300 -0.033 0.000 0.962 52 D CA 1.062 55.061 54.000 -0.002 0.000 0.855 52 D CB -0.379 40.424 40.800 0.006 0.000 0.951 52 D HN 0.590 nan 8.370 nan 0.000 0.500 53 G N 0.803 109.564 108.800 -0.064 0.000 2.662 53 G HA2 -0.237 3.724 3.960 0.002 0.000 0.686 53 G HA3 -0.237 3.724 3.960 0.002 0.000 0.686 53 G C 0.483 175.196 174.900 -0.311 0.000 1.271 53 G CA 0.008 45.033 45.100 -0.125 0.000 0.816 53 G HN 0.095 nan 8.290 nan 0.000 0.608 54 E N -0.278 119.668 120.200 -0.425 0.000 2.097 54 E HA -0.234 4.117 4.350 0.002 0.000 0.196 54 E C 2.369 178.825 176.600 -0.240 0.000 1.000 54 E CA 2.100 58.140 56.400 -0.600 0.000 0.804 54 E CB -0.084 29.459 29.700 -0.261 0.000 0.740 54 E HN 0.528 nan 8.360 nan 0.000 0.454 55 Q N 0.090 119.813 119.800 -0.129 0.000 2.084 55 Q HA -0.219 4.122 4.340 0.002 0.000 0.202 55 Q C 2.138 178.096 176.000 -0.070 0.000 0.978 55 Q CA 1.704 57.465 55.803 -0.070 0.000 0.844 55 Q CB -0.236 28.474 28.738 -0.047 0.000 0.898 55 Q HN 0.297 nan 8.270 nan 0.000 0.426 56 E N 0.492 120.647 120.200 -0.074 0.000 2.072 56 E HA -0.149 4.202 4.350 0.002 0.000 0.191 56 E C 1.688 178.250 176.600 -0.064 0.000 0.985 56 E CA 0.732 57.096 56.400 -0.059 0.000 0.801 56 E CB -0.489 29.186 29.700 -0.041 0.000 0.750 56 E HN 0.257 nan 8.360 nan 0.000 0.452 57 F N 1.339 121.152 119.950 -0.228 0.000 2.091 57 F HA -0.221 4.307 4.527 0.002 0.000 0.299 57 F C 1.975 177.702 175.800 -0.122 0.000 1.103 57 F CA 1.807 59.682 58.000 -0.207 0.000 1.228 57 F CB -0.071 38.672 39.000 -0.427 0.000 0.984 57 F HN -0.021 nan 8.300 nan 0.000 0.477 58 R N 0.303 120.733 120.500 -0.117 0.000 2.115 58 R HA -0.107 4.234 4.340 0.002 0.000 0.230 58 R C 2.403 178.597 176.300 -0.176 0.000 1.111 58 R CA 1.227 57.250 56.100 -0.127 0.000 0.976 58 R CB -0.916 29.385 30.300 0.002 0.000 0.870 58 R HN 0.390 nan 8.270 nan 0.000 0.445 59 R N 0.664 121.076 120.500 -0.146 0.000 2.075 59 R HA 0.003 4.344 4.340 0.002 0.000 0.232 59 R C 2.264 178.472 176.300 -0.153 0.000 1.126 59 R CA 1.051 57.081 56.100 -0.117 0.000 0.963 59 R CB -0.135 30.115 30.300 -0.083 0.000 0.858 59 R HN 0.127 nan 8.270 nan 0.000 0.435 60 I N 0.530 120.971 120.570 -0.215 0.000 2.202 60 I HA -0.245 3.926 4.170 0.002 0.000 0.242 60 I C 2.486 178.441 176.117 -0.271 0.000 1.091 60 I CA 1.384 62.551 61.300 -0.223 0.000 1.368 60 I CB -0.371 37.488 38.000 -0.235 0.000 1.058 60 I HN 0.364 nan 8.210 nan 0.000 0.410 61 E N 1.076 121.016 120.200 -0.434 0.000 2.058 61 E HA -0.323 4.028 4.350 0.002 0.000 0.194 61 E C 2.115 178.600 176.600 -0.191 0.000 0.997 61 E CA 1.771 57.945 56.400 -0.376 0.000 0.801 61 E CB -0.032 29.372 29.700 -0.492 0.000 0.746 61 E HN 0.462 nan 8.360 nan 0.000 0.450 62 E N 0.008 120.116 120.200 -0.155 0.000 2.106 62 E HA -0.219 4.132 4.350 0.002 0.000 0.192 62 E C 1.605 178.158 176.600 -0.077 0.000 0.984 62 E CA 1.387 57.732 56.400 -0.091 0.000 0.806 62 E CB 0.002 29.660 29.700 -0.070 0.000 0.750 62 E HN 0.216 nan 8.360 nan 0.000 0.458 63 D N -0.057 120.292 120.400 -0.085 0.000 2.144 63 D HA -0.126 4.515 4.640 0.002 0.000 0.199 63 D C 1.955 178.218 176.300 -0.062 0.000 0.984 63 D CA 0.796 54.758 54.000 -0.065 0.000 0.834 63 D CB 0.040 40.800 40.800 -0.066 0.000 0.955 63 D HN 0.097 nan 8.370 nan 0.000 0.465 64 V N 0.045 119.910 119.914 -0.081 0.000 2.379 64 V HA -0.156 3.965 4.120 0.002 0.000 0.245 64 V C 2.576 178.632 176.094 -0.063 0.000 1.044 64 V CA 0.749 63.006 62.300 -0.071 0.000 1.036 64 V CB -0.119 31.652 31.823 -0.085 0.000 0.664 64 V HN 0.043 nan 8.190 nan 0.000 0.453 65 V N -0.038 119.835 119.914 -0.068 0.000 2.287 65 V HA -0.303 3.818 4.120 0.002 0.000 0.248 65 V C 2.591 178.651 176.094 -0.055 0.000 1.053 65 V CA 2.240 64.503 62.300 -0.061 0.000 1.027 65 V CB -0.749 31.040 31.823 -0.056 0.000 0.646 65 V HN 0.473 nan 8.190 nan 0.000 0.447 66 R N -0.274 120.200 120.500 -0.044 0.000 2.073 66 R HA -0.118 4.223 4.340 0.002 0.000 0.234 66 R C 2.465 178.758 176.300 -0.013 0.000 1.134 66 R CA 1.470 57.554 56.100 -0.026 0.000 0.952 66 R CB -0.634 29.656 30.300 -0.018 0.000 0.850 66 R HN 0.540 nan 8.270 nan 0.000 0.433 67 A N 1.190 124.001 122.820 -0.016 0.000 1.908 67 A HA -0.170 4.151 4.320 0.002 0.000 0.218 67 A C 2.350 179.938 177.584 0.007 0.000 1.181 67 A CA 1.880 53.915 52.037 -0.004 0.000 0.627 67 A CB -0.666 18.327 19.000 -0.011 0.000 0.818 67 A HN 0.430 nan 8.150 nan 0.000 0.445 68 A N -0.425 122.389 122.820 -0.009 0.000 1.930 68 A HA 0.018 4.340 4.320 0.002 0.000 0.217 68 A C 2.110 179.717 177.584 0.038 0.000 1.175 68 A CA 1.341 53.383 52.037 0.009 0.000 0.627 68 A CB -0.575 18.399 19.000 -0.042 0.000 0.815 68 A HN 0.473 nan 8.150 nan 0.000 0.443 69 L N -1.008 120.200 121.223 -0.025 0.000 2.187 69 L HA -0.207 4.134 4.340 0.002 0.000 0.213 69 L C 2.883 179.808 176.870 0.093 0.000 1.100 69 L CA 1.028 55.825 54.840 -0.073 0.000 0.765 69 L CB -0.364 41.570 42.059 -0.209 0.000 0.904 69 L HN 0.478 nan 8.230 nan 0.000 0.437 70 A N -1.108 121.760 122.820 0.080 0.000 1.997 70 A HA -0.081 4.240 4.320 0.002 0.000 0.212 70 A C 1.750 179.379 177.584 0.075 0.000 1.178 70 A CA 1.037 53.126 52.037 0.087 0.000 0.698 70 A CB -0.066 18.968 19.000 0.058 0.000 0.842 70 A HN 0.254 nan 8.150 nan 0.000 0.458 71 D N -1.713 118.733 120.400 0.077 0.000 2.324 71 D HA 0.116 4.757 4.640 0.002 0.000 0.212 71 D C 0.235 176.600 176.300 0.109 0.000 0.984 71 D CA 0.584 54.630 54.000 0.077 0.000 0.885 71 D CB -0.115 40.727 40.800 0.069 0.000 0.996 71 D HN 0.474 nan 8.370 nan 0.000 0.505 72 H N 0.772 119.851 119.070 0.016 0.000 2.562 72 H HA 0.201 4.758 4.556 0.002 0.000 0.314 72 H C -0.063 175.279 175.328 0.024 0.000 1.079 72 H CA -0.060 55.996 56.048 0.013 0.000 1.349 72 H CB 0.932 30.695 29.762 0.002 0.000 1.432 72 H HN -0.272 nan 8.280 nan 0.000 0.479 73 D N 2.488 122.658 120.400 -0.384 0.000 2.360 73 D HA 0.134 4.775 4.640 0.002 0.000 0.210 73 D C 1.276 177.367 176.300 -0.348 0.000 1.047 73 D CA 0.544 54.393 54.000 -0.253 0.000 0.854 73 D CB 0.596 41.313 40.800 -0.139 0.000 0.936 73 D HN 0.729 nan 8.370 nan 0.000 0.514 74 G N -0.123 108.218 108.800 -0.765 0.000 2.882 74 G HA2 0.381 4.342 3.960 0.002 0.000 0.164 74 G HA3 0.381 4.342 3.960 0.002 0.000 0.164 74 G C -0.294 174.543 174.900 -0.104 0.000 1.429 74 G CA -0.298 44.565 45.100 -0.395 0.000 1.059 74 G HN -0.019 nan 8.290 nan 0.000 0.581 75 V N 0.508 120.492 119.914 0.116 0.000 2.498 75 V HA 0.417 4.538 4.120 0.002 0.000 0.279 75 V C -0.421 175.824 176.094 0.251 0.000 1.048 75 V CA -0.337 62.055 62.300 0.153 0.000 0.967 75 V CB 1.172 33.053 31.823 0.098 0.000 0.988 75 V HN 0.452 nan 8.190 nan 0.000 0.473 76 L N 4.772 126.093 121.223 0.164 0.000 2.325 76 L HA 0.575 4.916 4.340 0.002 0.000 0.281 76 L C 0.033 176.922 176.870 0.032 0.000 1.004 76 L CA 0.369 55.261 54.840 0.085 0.000 0.823 76 L CB 1.879 43.990 42.059 0.087 0.000 1.236 76 L HN 0.633 nan 8.230 nan 0.000 0.415 77 S N 5.196 120.899 115.700 0.006 0.000 2.420 77 S HA 0.518 4.989 4.470 0.002 0.000 0.313 77 S C -0.562 174.041 174.600 0.005 0.000 1.079 77 S CA -0.564 57.641 58.200 0.008 0.000 1.104 77 S CB 0.225 63.431 63.200 0.009 0.000 0.969 77 S HN 0.573 nan 8.310 nan 0.000 0.471 78 L N 5.668 126.898 121.223 0.012 0.000 2.331 78 L HA 0.523 4.864 4.340 0.002 0.000 0.278 78 L C 1.113 178.017 176.870 0.056 0.000 1.106 78 L CA 0.367 55.224 54.840 0.027 0.000 0.824 78 L CB 0.583 42.661 42.059 0.032 0.000 1.142 78 L HN 0.784 nan 8.230 nan 0.000 0.443 79 G N 3.072 111.921 108.800 0.082 0.000 2.391 79 G HA2 0.220 4.181 3.960 0.002 0.000 0.234 79 G HA3 0.220 4.181 3.960 0.002 0.000 0.234 79 G C 1.001 175.993 174.900 0.154 0.000 1.284 79 G CA 0.069 45.245 45.100 0.128 0.000 0.873 79 G HN 1.004 nan 8.290 nan 0.000 0.549 80 G N 1.133 110.027 108.800 0.156 0.000 2.462 80 G HA2 0.013 3.974 3.960 0.002 0.000 0.220 80 G HA3 0.013 3.974 3.960 0.002 0.000 0.220 80 G C 1.398 176.441 174.900 0.239 0.000 1.121 80 G CA 1.220 46.443 45.100 0.204 0.000 0.758 80 G HN 1.023 nan 8.290 nan 0.000 0.559 81 G N -0.298 108.626 108.800 0.206 0.000 3.126 81 G HA2 0.380 4.341 3.960 0.002 0.000 0.224 81 G HA3 0.380 4.341 3.960 0.002 0.000 0.224 81 G C 1.611 176.609 174.900 0.164 0.000 1.142 81 G CA 1.051 46.258 45.100 0.179 0.000 0.759 81 G HN 0.489 nan 8.290 nan 0.000 0.550 82 A N 0.988 123.908 122.820 0.166 0.000 1.972 82 A HA -0.001 4.320 4.320 0.002 0.000 0.219 82 A C 2.547 180.172 177.584 0.068 0.000 1.169 82 A CA 1.981 54.083 52.037 0.107 0.000 0.635 82 A CB -0.588 18.460 19.000 0.080 0.000 0.810 82 A HN 0.821 nan 8.150 nan 0.000 0.446 83 V N -1.463 118.498 119.914 0.079 0.000 2.913 83 V HA -0.153 3.968 4.120 0.002 0.000 0.260 83 V C 2.278 178.357 176.094 -0.025 0.000 1.098 83 V CA 2.119 64.433 62.300 0.023 0.000 1.121 83 V CB -2.206 29.624 31.823 0.011 0.000 0.714 83 V HN 0.694 nan 8.190 nan 0.000 0.487 84 T N -2.066 112.481 114.554 -0.012 0.000 3.051 84 T HA -0.012 4.339 4.350 0.002 0.000 0.269 84 T C 0.994 175.691 174.700 -0.005 0.000 1.127 84 T CA 1.021 63.110 62.100 -0.018 0.000 1.107 84 T CB -0.559 68.313 68.868 0.007 0.000 0.898 84 T HN 0.496 nan 8.240 nan 0.000 0.517 85 S N 3.233 118.935 115.700 0.004 0.000 2.452 85 S HA 0.349 4.820 4.470 0.002 0.000 0.284 85 S C -1.681 172.914 174.600 -0.009 0.000 1.171 85 S CA -1.262 56.937 58.200 -0.003 0.000 1.064 85 S CB 1.625 64.822 63.200 -0.005 0.000 0.967 85 S HN 0.189 nan 8.310 nan 0.000 0.484 86 P HA -0.099 nan 4.420 nan 0.000 0.216 86 P C 1.630 178.926 177.300 -0.007 0.000 1.150 86 P CA 0.947 64.040 63.100 -0.010 0.000 0.843 86 P CB -0.015 31.679 31.700 -0.011 0.000 0.787 87 G N -0.485 108.310 108.800 -0.009 0.000 2.422 87 G HA2 -0.209 3.752 3.960 0.002 0.000 0.218 87 G HA3 -0.209 3.752 3.960 0.002 0.000 0.218 87 G C 1.641 176.538 174.900 -0.005 0.000 1.146 87 G CA 0.546 45.641 45.100 -0.007 0.000 0.769 87 G HN 0.164 nan 8.290 nan 0.000 0.547 88 V N 0.712 120.621 119.914 -0.008 0.000 2.295 88 V HA -0.174 3.947 4.120 0.002 0.000 0.246 88 V C 2.935 179.032 176.094 0.005 0.000 1.049 88 V CA 2.008 64.305 62.300 -0.005 0.000 1.024 88 V CB -0.465 31.355 31.823 -0.004 0.000 0.648 88 V HN 0.325 nan 8.190 nan 0.000 0.447 89 R N 0.052 120.555 120.500 0.005 0.000 2.105 89 R HA -0.154 4.187 4.340 0.002 0.000 0.239 89 R C 2.364 178.675 176.300 0.019 0.000 1.135 89 R CA 1.486 57.592 56.100 0.009 0.000 0.967 89 R CB -0.557 29.741 30.300 -0.003 0.000 0.861 89 R HN 0.557 nan 8.270 nan 0.000 0.442 90 A N 1.108 123.938 122.820 0.016 0.000 1.897 90 A HA -0.024 4.297 4.320 0.002 0.000 0.215 90 A C 2.342 179.950 177.584 0.040 0.000 1.181 90 A CA 1.444 53.495 52.037 0.022 0.000 0.620 90 A CB -0.470 18.538 19.000 0.013 0.000 0.821 90 A HN 0.373 nan 8.150 nan 0.000 0.443 91 A N -0.314 122.530 122.820 0.040 0.000 1.969 91 A HA 0.047 4.369 4.320 0.002 0.000 0.218 91 A C 2.092 179.751 177.584 0.125 0.000 1.169 91 A CA 1.221 53.296 52.037 0.063 0.000 0.635 91 A CB -0.552 18.465 19.000 0.028 0.000 0.810 91 A HN 0.455 nan 8.150 nan 0.000 0.445 92 L N -0.319 120.955 121.223 0.086 0.000 2.127 92 L HA -0.112 4.229 4.340 0.002 0.000 0.211 92 L C 1.731 178.734 176.870 0.222 0.000 1.089 92 L CA 0.335 55.250 54.840 0.125 0.000 0.757 92 L CB -0.668 41.424 42.059 0.056 0.000 0.899 92 L HN 0.414 nan 8.230 nan 0.000 0.434 93 A N 0.115 123.015 122.820 0.134 0.000 2.545 93 A HA 0.356 4.677 4.320 0.002 0.000 0.253 93 A C 1.299 178.915 177.584 0.053 0.000 1.074 93 A CA 0.735 52.822 52.037 0.084 0.000 0.760 93 A CB -0.299 18.729 19.000 0.046 0.000 1.005 93 A HN 0.593 nan 8.150 nan 0.000 0.506 94 G N 1.756 110.566 108.800 0.015 0.000 2.195 94 G HA2 -0.160 3.801 3.960 0.002 0.000 0.224 94 G HA3 -0.160 3.801 3.960 0.002 0.000 0.224 94 G C 0.226 175.032 174.900 -0.156 0.000 0.990 94 G CA 0.248 45.302 45.100 -0.077 0.000 0.639 94 G HN 0.967 nan 8.290 nan 0.000 0.514 95 H N 0.633 119.713 119.070 0.017 0.000 2.488 95 H HA 0.459 5.016 4.556 0.002 0.000 0.347 95 H C 0.016 175.358 175.328 0.023 0.000 1.174 95 H CA 0.520 56.580 56.048 0.020 0.000 1.307 95 H CB 1.051 30.828 29.762 0.025 0.000 1.517 95 H HN 0.081 nan 8.280 nan 0.000 0.554 96 T N 2.683 117.329 114.554 0.154 0.000 2.738 96 T HA 0.200 4.551 4.350 0.002 0.000 0.293 96 T C 0.139 174.904 174.700 0.108 0.000 0.913 96 T CA -0.389 61.771 62.100 0.101 0.000 1.103 96 T CB -0.312 68.599 68.868 0.073 0.000 0.880 96 T HN 0.176 nan 8.240 nan 0.000 0.526 97 V N 5.136 125.108 119.914 0.096 0.000 2.376 97 V HA 0.319 4.440 4.120 0.002 0.000 0.287 97 V C -0.014 176.138 176.094 0.097 0.000 1.015 97 V CA -0.861 61.493 62.300 0.090 0.000 0.834 97 V CB 1.716 33.592 31.823 0.088 0.000 1.001 97 V HN 0.647 nan 8.190 nan 0.000 0.428 98 V N 5.656 125.624 119.914 0.090 0.000 2.333 98 V HA 0.293 4.414 4.120 0.002 0.000 0.274 98 V C -0.568 175.609 176.094 0.139 0.000 1.028 98 V CA -0.682 61.678 62.300 0.100 0.000 0.851 98 V CB 1.035 32.900 31.823 0.070 0.000 1.000 98 V HN 0.747 nan 8.190 nan 0.000 0.456 99 Y N 6.342 126.644 120.300 0.003 0.000 2.367 99 Y HA 0.501 5.052 4.550 0.002 0.000 0.342 99 Y C -0.114 175.762 175.900 -0.039 0.000 0.979 99 Y CA -1.663 56.416 58.100 -0.035 0.000 1.161 99 Y CB 0.961 39.428 38.460 0.012 0.000 1.155 99 Y HN 0.544 nan 8.280 nan 0.000 0.503 100 L N 6.963 128.159 121.223 -0.044 0.000 2.385 100 L HA 0.253 4.594 4.340 0.002 0.000 0.285 100 L C 0.195 176.828 176.870 -0.394 0.000 1.125 100 L CA 0.078 54.811 54.840 -0.178 0.000 0.890 100 L CB 0.140 42.155 42.059 -0.073 0.000 1.251 100 L HN 0.600 nan 8.230 nan 0.000 0.445 101 E N 4.959 124.812 120.200 -0.578 0.000 2.174 101 E HA 0.517 4.868 4.350 0.002 0.000 0.282 101 E C -0.781 175.645 176.600 -0.291 0.000 0.992 101 E CA -0.580 55.380 56.400 -0.733 0.000 0.803 101 E CB 1.231 30.429 29.700 -0.836 0.000 1.090 101 E HN 0.544 nan 8.360 nan 0.000 0.396 102 I N 0.653 121.132 120.570 -0.152 0.000 2.785 102 I HA 0.528 4.699 4.170 0.002 0.000 0.302 102 I C -0.049 176.070 176.117 0.003 0.000 1.069 102 I CA -1.030 60.240 61.300 -0.049 0.000 1.045 102 I CB 2.025 40.023 38.000 -0.003 0.000 1.236 102 I HN 0.397 nan 8.210 nan 0.000 0.429 103 S N 3.302 119.008 115.700 0.009 0.000 2.603 103 S HA 0.509 4.980 4.470 0.002 0.000 0.268 103 S C 1.119 175.748 174.600 0.047 0.000 1.317 103 S CA -0.060 58.156 58.200 0.026 0.000 1.012 103 S CB 1.609 64.820 63.200 0.017 0.000 0.926 103 S HN 1.007 nan 8.310 nan 0.000 0.539 104 A N 1.992 124.838 122.820 0.042 0.000 1.969 104 A HA 0.241 4.562 4.320 0.002 0.000 0.218 104 A C 2.334 179.971 177.584 0.089 0.000 1.169 104 A CA 1.422 53.488 52.037 0.047 0.000 0.635 104 A CB -1.529 17.477 19.000 0.010 0.000 0.810 104 A HN 1.311 nan 8.150 nan 0.000 0.445 105 A N -0.134 122.723 122.820 0.062 0.000 1.877 105 A HA -0.145 4.176 4.320 0.002 0.000 0.216 105 A C 1.982 179.606 177.584 0.066 0.000 1.186 105 A CA 2.074 54.146 52.037 0.059 0.000 0.620 105 A CB -0.455 18.567 19.000 0.036 0.000 0.822 105 A HN 0.498 nan 8.150 nan 0.000 0.443 106 E N -0.063 120.171 120.200 0.057 0.000 2.072 106 E HA -0.022 4.329 4.350 0.002 0.000 0.191 106 E C 2.001 178.651 176.600 0.083 0.000 0.985 106 E CA 1.400 57.830 56.400 0.050 0.000 0.801 106 E CB -0.771 28.946 29.700 0.028 0.000 0.750 106 E HN 0.413 nan 8.360 nan 0.000 0.452 107 G N 0.157 109.043 108.800 0.145 0.000 2.491 107 G HA2 -0.273 3.688 3.960 0.002 0.000 0.218 107 G HA3 -0.273 3.688 3.960 0.002 0.000 0.218 107 G C 1.738 176.786 174.900 0.247 0.000 1.180 107 G CA 1.262 46.530 45.100 0.280 0.000 0.774 107 G HN 0.266 nan 8.290 nan 0.000 0.562 108 V N 0.843 120.923 119.914 0.277 0.000 2.343 108 V HA -0.143 3.978 4.120 0.002 0.000 0.247 108 V C 2.909 179.010 176.094 0.010 0.000 1.051 108 V CA 1.861 64.235 62.300 0.124 0.000 1.036 108 V CB -0.472 31.442 31.823 0.151 0.000 0.654 108 V HN 0.273 nan 8.190 nan 0.000 0.451 109 R N 0.456 120.974 120.500 0.030 0.000 2.083 109 R HA -0.159 4.182 4.340 0.002 0.000 0.237 109 R C 2.433 178.721 176.300 -0.020 0.000 1.137 109 R CA 1.896 57.998 56.100 0.004 0.000 0.951 109 R CB -0.403 29.904 30.300 0.012 0.000 0.851 109 R HN 0.455 nan 8.270 nan 0.000 0.434 110 R N -0.689 119.801 120.500 -0.017 0.000 2.115 110 R HA -0.047 4.294 4.340 0.002 0.000 0.226 110 R C 2.124 178.376 176.300 -0.080 0.000 1.100 110 R CA 1.801 57.881 56.100 -0.034 0.000 0.980 110 R CB -0.039 30.255 30.300 -0.010 0.000 0.875 110 R HN 0.468 nan 8.270 nan 0.000 0.445 111 T N -2.699 111.763 114.554 -0.154 0.000 3.401 111 T HA 0.254 4.605 4.350 0.002 0.000 0.225 111 T C 0.928 175.497 174.700 -0.218 0.000 0.961 111 T CA 0.379 62.329 62.100 -0.250 0.000 1.429 111 T CB 0.048 68.611 68.868 -0.508 0.000 1.213 111 T HN 0.215 nan 8.240 nan 0.000 0.440 112 G N -0.209 108.440 108.800 -0.251 0.000 2.711 112 G HA2 0.514 4.475 3.960 0.002 0.000 0.288 112 G HA3 0.514 4.475 3.960 0.002 0.000 0.288 112 G C -0.216 174.534 174.900 -0.250 0.000 1.451 112 G CA -0.455 44.375 45.100 -0.451 0.000 1.186 112 G HN 0.655 nan 8.290 nan 0.000 0.560 113 G N 1.467 110.132 108.800 -0.226 0.000 3.860 113 G HA2 0.243 4.204 3.960 0.002 0.000 0.269 113 G HA3 0.243 4.204 3.960 0.002 0.000 0.269 113 G C 0.004 174.774 174.900 -0.217 0.000 1.112 113 G CA -0.605 44.274 45.100 -0.368 0.000 1.674 113 G HN 0.488 nan 8.290 nan 0.000 0.628 114 N N 2.270 120.836 118.700 -0.223 0.000 2.555 114 N HA 0.166 4.907 4.740 0.002 0.000 0.244 114 N C 0.262 175.692 175.510 -0.135 0.000 1.114 114 N CA 0.226 53.193 53.050 -0.139 0.000 0.963 114 N CB 1.303 39.724 38.487 -0.111 0.000 1.276 114 N HN 0.527 nan 8.380 nan 0.000 0.510 122 G N -0.752 108.042 108.800 -0.010 0.000 3.387 122 G HA2 0.518 4.479 3.960 0.002 0.000 0.195 122 G HA3 0.518 4.479 3.960 0.002 0.000 0.195 122 G C -1.500 173.395 174.900 -0.008 0.000 1.853 122 G CA 0.125 45.219 45.100 -0.010 0.000 0.879 122 G HN 0.517 nan 8.290 nan 0.000 0.651 123 P HA 0.055 nan 4.420 nan 0.000 0.222 123 P C 0.610 177.911 177.300 0.001 0.000 1.147 123 P CA 1.037 64.135 63.100 -0.003 0.000 0.790 123 P CB 0.177 31.875 31.700 -0.002 0.000 0.780 124 D N -1.037 119.365 120.400 0.004 0.000 2.349 124 D HA 0.008 4.649 4.640 0.002 0.000 0.214 124 D C 1.889 178.201 176.300 0.020 0.000 1.063 124 D CA 0.045 54.052 54.000 0.012 0.000 0.847 124 D CB -0.099 40.708 40.800 0.012 0.000 0.933 124 D HN 0.319 nan 8.370 nan 0.000 0.513 125 R N 1.622 122.130 120.500 0.014 0.000 2.154 125 R HA -0.173 4.168 4.340 0.002 0.000 0.248 125 R C 1.927 178.260 176.300 0.054 0.000 1.155 125 R CA 1.671 57.785 56.100 0.023 0.000 0.979 125 R CB -0.462 29.836 30.300 -0.004 0.000 0.869 125 R HN 0.021 nan 8.270 nan 0.000 0.452 126 A N 1.223 124.067 122.820 0.041 0.000 1.902 126 A HA -0.212 4.109 4.320 0.002 0.000 0.217 126 A C 2.124 179.778 177.584 0.116 0.000 1.181 126 A CA 1.585 53.667 52.037 0.075 0.000 0.623 126 A CB -0.548 18.475 19.000 0.039 0.000 0.818 126 A HN 0.646 nan 8.150 nan 0.000 0.443 127 E N -0.037 120.206 120.200 0.071 0.000 2.077 127 E HA -0.198 4.153 4.350 0.002 0.000 0.193 127 E C 1.922 178.557 176.600 0.059 0.000 0.989 127 E CA 1.426 57.860 56.400 0.056 0.000 0.800 127 E CB -0.079 29.641 29.700 0.033 0.000 0.746 127 E HN 0.634 nan 8.360 nan 0.000 0.452 128 K N -0.521 119.918 120.400 0.065 0.000 2.148 128 K HA -0.176 4.145 4.320 0.002 0.000 0.204 128 K C 2.080 178.732 176.600 0.086 0.000 1.050 128 K CA 1.190 57.511 56.287 0.057 0.000 0.942 128 K CB -0.256 32.273 32.500 0.048 0.000 0.724 128 K HN 0.238 nan 8.250 nan 0.000 0.446 129 Y N 1.979 122.277 120.300 -0.002 0.000 2.220 129 Y HA -0.109 4.441 4.550 0.001 0.000 0.291 129 Y C 2.133 178.040 175.900 0.012 0.000 1.129 129 Y CA 1.217 59.319 58.100 0.004 0.000 1.161 129 Y CB 0.034 38.496 38.460 0.003 0.000 0.997 129 Y HN -0.131 nan 8.280 nan 0.000 0.522 130 R N -0.166 120.359 120.500 0.042 0.000 2.105 130 R HA -0.194 4.147 4.340 0.002 0.000 0.239 130 R C 2.380 178.625 176.300 -0.090 0.000 1.135 130 R CA 1.246 57.319 56.100 -0.046 0.000 0.967 130 R CB -0.495 29.822 30.300 0.027 0.000 0.861 130 R HN 0.473 nan 8.270 nan 0.000 0.442 131 A N 0.662 123.450 122.820 -0.053 0.000 1.898 131 A HA -0.099 4.222 4.320 0.002 0.000 0.214 131 A C 2.013 179.551 177.584 -0.076 0.000 1.183 131 A CA 0.598 52.606 52.037 -0.048 0.000 0.622 131 A CB -0.381 18.608 19.000 -0.018 0.000 0.824 131 A HN 0.209 nan 8.150 nan 0.000 0.444 132 L N 0.460 121.627 121.223 -0.093 0.000 1.990 132 L HA -0.246 4.095 4.340 0.002 0.000 0.213 132 L C 2.773 179.550 176.870 -0.154 0.000 1.072 132 L CA 2.811 57.587 54.840 -0.108 0.000 0.755 132 L CB -0.439 41.562 42.059 -0.096 0.000 0.889 132 L HN 0.648 nan 8.230 nan 0.000 0.432 133 M N -2.866 116.589 119.600 -0.242 0.000 2.288 133 M HA 0.059 4.540 4.480 0.002 0.000 0.266 133 M C 2.168 178.400 176.300 -0.113 0.000 1.072 133 M CA 1.520 56.707 55.300 -0.188 0.000 1.132 133 M CB -1.048 31.395 32.600 -0.262 0.000 1.386 133 M HN 0.166 nan 8.290 nan 0.000 0.432 134 A N 1.960 124.718 122.820 -0.103 0.000 1.978 134 A HA -0.210 4.111 4.320 0.002 0.000 0.220 134 A C 2.335 179.871 177.584 -0.080 0.000 1.170 134 A CA 2.310 54.305 52.037 -0.069 0.000 0.636 134 A CB -0.729 18.240 19.000 -0.052 0.000 0.810 134 A HN 0.692 nan 8.150 nan 0.000 0.448 135 K N -1.329 119.013 120.400 -0.098 0.000 2.076 135 K HA -0.062 4.259 4.320 0.002 0.000 0.204 135 K C 2.065 178.557 176.600 -0.181 0.000 1.051 135 K CA 0.879 57.100 56.287 -0.110 0.000 0.949 135 K CB -0.066 32.382 32.500 -0.085 0.000 0.726 135 K HN 0.252 nan 8.250 nan 0.000 0.443 136 R N 0.138 120.492 120.500 -0.244 0.000 2.112 136 R HA 0.151 4.492 4.340 0.002 0.000 0.216 136 R C 2.313 178.194 176.300 -0.698 0.000 1.080 136 R CA 0.997 56.792 56.100 -0.508 0.000 0.996 136 R CB -0.586 29.406 30.300 -0.513 0.000 0.902 136 R HN 0.283 nan 8.270 nan 0.000 0.449 137 A N 2.385 125.025 122.820 -0.300 0.000 1.940 137 A HA -0.072 4.249 4.320 0.002 0.000 0.219 137 A C -0.545 176.969 177.584 -0.118 0.000 1.176 137 A CA 1.117 53.111 52.037 -0.071 0.000 0.631 137 A CB -1.285 17.795 19.000 0.133 0.000 0.814 137 A HN 0.181 nan 8.150 nan 0.000 0.446 138 P HA -0.086 nan 4.420 nan 0.000 0.220 138 P C 1.360 178.568 177.300 -0.153 0.000 1.148 138 P CA 0.731 63.773 63.100 -0.095 0.000 0.803 138 P CB -0.129 31.527 31.700 -0.074 0.000 0.782 139 L N -2.639 118.421 121.223 -0.271 0.000 2.072 139 L HA -0.144 4.197 4.340 0.002 0.000 0.205 139 L C 2.476 179.187 176.870 -0.265 0.000 1.079 139 L CA 1.363 56.043 54.840 -0.267 0.000 0.752 139 L CB -1.117 40.755 42.059 -0.313 0.000 0.906 139 L HN -0.050 nan 8.230 nan 0.000 0.436 140 Y N 0.048 120.133 120.300 -0.357 0.000 2.181 140 Y HA -0.192 4.359 4.550 0.002 0.000 0.288 140 Y C 2.804 178.340 175.900 -0.606 0.000 1.146 140 Y CA 0.830 58.520 58.100 -0.684 0.000 1.164 140 Y CB -0.823 36.719 38.460 -1.530 0.000 0.982 140 Y HN 0.042 nan 8.280 nan 0.000 0.515 141 R N 0.203 120.550 120.500 -0.254 0.000 2.103 141 R HA -0.242 4.099 4.340 0.002 0.000 0.242 141 R C 2.429 178.740 176.300 0.019 0.000 1.142 141 R CA 1.850 57.968 56.100 0.030 0.000 0.960 141 R CB -0.178 30.186 30.300 0.107 0.000 0.858 141 R HN 0.209 nan 8.270 nan 0.000 0.439 142 R N -0.061 120.422 120.500 -0.027 0.000 2.073 142 R HA -0.116 4.225 4.340 0.002 0.000 0.234 142 R C 2.143 178.448 176.300 0.007 0.000 1.134 142 R CA 1.915 58.009 56.100 -0.010 0.000 0.952 142 R CB -0.159 30.120 30.300 -0.034 0.000 0.850 142 R HN 0.298 nan 8.270 nan 0.000 0.433 143 V N -1.815 118.100 119.914 0.000 0.000 3.306 143 V HA 0.340 4.461 4.120 0.002 0.000 0.264 143 V C 0.898 177.023 176.094 0.052 0.000 1.149 143 V CA 0.322 62.638 62.300 0.027 0.000 1.143 143 V CB -0.784 31.056 31.823 0.028 0.000 0.767 143 V HN 0.277 nan 8.190 nan 0.000 0.476 144 A N 1.662 124.521 122.820 0.065 0.000 2.498 144 A HA 0.414 4.735 4.320 0.002 0.000 0.239 144 A C 1.414 179.055 177.584 0.096 0.000 1.068 144 A CA 0.739 52.844 52.037 0.113 0.000 0.766 144 A CB 0.202 19.320 19.000 0.196 0.000 1.003 144 A HN 0.807 nan 8.150 nan 0.000 0.497 145 T N -0.239 114.371 114.554 0.094 0.000 2.990 145 T HA 0.341 4.692 4.350 0.002 0.000 0.249 145 T C 0.476 175.222 174.700 0.077 0.000 1.039 145 T CA 0.407 62.553 62.100 0.076 0.000 1.036 145 T CB -0.037 68.869 68.868 0.063 0.000 0.994 145 T HN 0.574 nan 8.240 nan 0.000 0.489 146 M N 1.621 121.278 119.600 0.094 0.000 2.259 146 M HA 0.544 5.025 4.480 0.002 0.000 0.304 146 M C -1.680 174.693 176.300 0.122 0.000 1.019 146 M CA -0.689 54.666 55.300 0.092 0.000 0.922 146 M CB 2.248 34.891 32.600 0.070 0.000 1.600 146 M HN 0.011 nan 8.290 nan 0.000 0.433 147 R N 2.959 123.525 120.500 0.111 0.000 2.494 147 R HA 0.728 5.069 4.340 0.002 0.000 0.305 147 R C -1.466 174.851 176.300 0.028 0.000 0.959 147 R CA -0.752 55.394 56.100 0.076 0.000 0.864 147 R CB 2.317 32.669 30.300 0.087 0.000 1.159 147 R HN 0.468 nan 8.270 nan 0.000 0.446 148 V N 2.307 122.184 119.914 -0.061 0.000 2.443 148 V HA 0.104 4.225 4.120 0.002 0.000 0.293 148 V C -0.500 175.484 176.094 -0.184 0.000 1.021 148 V CA -0.895 61.355 62.300 -0.083 0.000 0.848 148 V CB 1.691 33.514 31.823 -0.000 0.000 0.998 148 V HN 0.672 nan 8.190 nan 0.000 0.424 149 D N 3.858 124.144 120.400 -0.190 0.000 2.348 149 D HA 0.048 4.689 4.640 0.002 0.000 0.259 149 D C 1.326 177.532 176.300 -0.158 0.000 1.296 149 D CA 0.266 54.163 54.000 -0.172 0.000 0.931 149 D CB 1.521 42.239 40.800 -0.137 0.000 1.067 149 D HN 0.750 nan 8.370 nan 0.000 0.503 150 T N 0.510 114.979 114.554 -0.141 0.000 3.107 150 T HA 0.005 4.356 4.350 0.002 0.000 0.249 150 T C 1.431 176.087 174.700 -0.073 0.000 1.096 150 T CA -0.273 61.766 62.100 -0.101 0.000 1.012 150 T CB 0.004 68.821 68.868 -0.086 0.000 0.977 150 T HN 0.204 nan 8.240 nan 0.000 0.527 151 N N 2.979 121.635 118.700 -0.073 0.000 2.069 151 N HA -0.192 4.549 4.740 0.002 0.000 0.196 151 N C 1.879 177.367 175.510 -0.037 0.000 1.024 151 N CA 2.140 55.162 53.050 -0.046 0.000 0.869 151 N CB -0.109 38.352 38.487 -0.043 0.000 1.035 151 N HN 0.785 nan 8.380 nan 0.000 0.434 152 R N -0.642 119.831 120.500 -0.045 0.000 2.517 152 R HA 0.289 4.630 4.340 0.002 0.000 0.265 152 R C 0.364 176.641 176.300 -0.039 0.000 0.921 152 R CA -0.332 55.746 56.100 -0.036 0.000 1.054 152 R CB 0.223 30.504 30.300 -0.031 0.000 1.340 152 R HN -0.123 nan 8.270 nan 0.000 0.551 153 R N 2.984 123.453 120.500 -0.052 0.000 2.623 153 R HA 0.059 4.400 4.340 0.002 0.000 0.271 153 R C -0.238 176.042 176.300 -0.034 0.000 1.043 153 R CA 0.040 56.110 56.100 -0.049 0.000 1.083 153 R CB 0.270 30.526 30.300 -0.072 0.000 0.974 153 R HN 0.405 nan 8.270 nan 0.000 0.436 154 N N 3.359 122.045 118.700 -0.024 0.000 2.424 154 N HA 0.046 4.787 4.740 0.002 0.000 0.257 154 N C -2.155 173.347 175.510 -0.012 0.000 1.250 154 N CA -1.376 51.665 53.050 -0.016 0.000 0.946 154 N CB 0.361 38.842 38.487 -0.010 0.000 1.175 154 N HN 0.138 nan 8.380 nan 0.000 0.477 155 P HA -0.102 nan 4.420 nan 0.000 0.216 155 P C 1.423 178.726 177.300 0.004 0.000 1.153 155 P CA 1.934 65.032 63.100 -0.003 0.000 0.858 155 P CB -0.195 31.504 31.700 -0.001 0.000 0.789 156 G N -0.311 108.492 108.800 0.005 0.000 2.408 156 G HA2 -0.179 3.782 3.960 0.002 0.000 0.217 156 G HA3 -0.179 3.782 3.960 0.002 0.000 0.217 156 G C 1.631 176.541 174.900 0.016 0.000 1.150 156 G CA 0.833 45.939 45.100 0.010 0.000 0.776 156 G HN 0.331 nan 8.290 nan 0.000 0.542 157 A N 0.239 123.065 122.820 0.011 0.000 1.898 157 A HA 0.122 4.443 4.320 0.002 0.000 0.216 157 A C 2.583 180.188 177.584 0.035 0.000 1.181 157 A CA 1.654 53.701 52.037 0.018 0.000 0.620 157 A CB -0.600 18.399 19.000 -0.001 0.000 0.819 157 A HN 0.224 nan 8.150 nan 0.000 0.442 158 V N -0.333 119.590 119.914 0.015 0.000 2.332 158 V HA -0.240 3.881 4.120 0.002 0.000 0.248 158 V C 2.566 178.705 176.094 0.075 0.000 1.055 158 V CA 2.062 64.378 62.300 0.027 0.000 1.038 158 V CB -0.771 31.050 31.823 -0.004 0.000 0.651 158 V HN 0.369 nan 8.190 nan 0.000 0.450 159 V N -0.324 119.618 119.914 0.047 0.000 2.307 159 V HA -0.236 3.885 4.120 0.002 0.000 0.245 159 V C 2.593 178.717 176.094 0.050 0.000 1.045 159 V CA 2.000 64.326 62.300 0.044 0.000 1.024 159 V CB -0.741 31.098 31.823 0.026 0.000 0.651 159 V HN 0.463 nan 8.190 nan 0.000 0.449 160 R N -0.664 119.867 120.500 0.051 0.000 2.083 160 R HA -0.245 4.096 4.340 0.002 0.000 0.237 160 R C 2.322 178.659 176.300 0.061 0.000 1.137 160 R CA 2.149 58.277 56.100 0.045 0.000 0.951 160 R CB -0.627 29.698 30.300 0.041 0.000 0.851 160 R HN 0.671 nan 8.270 nan 0.000 0.434 161 H N 0.722 119.789 119.070 -0.005 0.000 2.319 161 H HA -0.102 4.455 4.556 0.002 0.000 0.299 161 H C 1.901 177.228 175.328 -0.002 0.000 1.092 161 H CA 2.119 58.164 56.048 -0.005 0.000 1.302 161 H CB -0.126 29.631 29.762 -0.009 0.000 1.373 161 H HN 0.107 nan 8.280 nan 0.000 0.497 162 I N -0.192 120.398 120.570 0.032 0.000 2.142 162 I HA -0.271 3.900 4.170 0.002 0.000 0.240 162 I C 2.324 178.409 176.117 -0.053 0.000 1.078 162 I CA 1.173 62.461 61.300 -0.020 0.000 1.343 162 I CB -0.314 37.710 38.000 0.041 0.000 1.046 162 I HN 0.255 nan 8.210 nan 0.000 0.405 163 L N 0.587 121.795 121.223 -0.024 0.000 2.043 163 L HA -0.239 4.102 4.340 0.002 0.000 0.212 163 L C 2.708 179.552 176.870 -0.045 0.000 1.075 163 L CA 1.848 56.673 54.840 -0.024 0.000 0.752 163 L CB -0.757 41.297 42.059 -0.009 0.000 0.891 163 L HN 0.387 nan 8.230 nan 0.000 0.432 164 S N -0.484 115.176 115.700 -0.067 0.000 2.507 164 S HA -0.106 4.365 4.470 0.002 0.000 0.235 164 S C 1.677 176.218 174.600 -0.099 0.000 0.988 164 S CA 0.524 58.679 58.200 -0.075 0.000 0.944 164 S CB -0.242 62.912 63.200 -0.077 0.000 0.762 164 S HN 0.448 nan 8.310 nan 0.000 0.526 165 R N 0.090 120.513 120.500 -0.128 0.000 2.546 165 R HA 0.465 4.806 4.340 0.002 0.000 0.320 165 R C 0.028 176.291 176.300 -0.062 0.000 1.021 165 R CA -0.012 56.021 56.100 -0.111 0.000 1.088 165 R CB 0.255 30.453 30.300 -0.170 0.000 1.278 165 R HN 0.344 nan 8.270 nan 0.000 0.557 166 L N 0.984 122.180 121.223 -0.046 0.000 3.347 166 L HA 0.245 4.586 4.340 0.002 0.000 0.306 166 L C -0.229 176.629 176.870 -0.020 0.000 1.301 166 L CA -0.109 54.716 54.840 -0.025 0.000 0.985 166 L CB 0.739 42.788 42.059 -0.015 0.000 1.400 166 L HN 0.134 nan 8.230 nan 0.000 0.601 167 Q N 0.078 119.864 119.800 -0.023 0.000 2.396 167 Q HA 0.428 4.769 4.340 0.002 0.000 0.221 167 Q C -0.661 175.330 176.000 -0.015 0.000 1.025 167 Q CA -0.146 55.646 55.803 -0.018 0.000 0.946 167 Q CB 2.472 31.198 28.738 -0.020 0.000 1.224 167 Q HN -0.037 nan 8.270 nan 0.000 0.539 168 V N 1.786 121.692 119.914 -0.013 0.000 2.638 168 V HA 0.308 4.429 4.120 0.002 0.000 0.306 168 V C -2.213 173.875 176.094 -0.010 0.000 1.052 168 V CA -1.650 60.643 62.300 -0.011 0.000 0.885 168 V CB 1.951 33.768 31.823 -0.011 0.000 0.999 168 V HN 0.723 nan 8.190 nan 0.000 0.424 169 P HA 0.301 nan 4.420 nan 0.000 0.267 169 P C -0.384 176.912 177.300 -0.008 0.000 1.200 169 P CA 0.062 63.157 63.100 -0.008 0.000 0.772 169 P CB 0.452 32.148 31.700 -0.008 0.000 0.855 170 S N 0.000 115.696 115.700 -0.007 0.000 2.498 170 S HA 0.000 4.471 4.470 0.002 0.000 0.327 170 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 170 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 170 S HN 0.000 nan 8.310 nan 0.000 0.517