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 1ykm_1_C DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.580 122.151 120.570 0.002 0.000 2.379 2 I HA 0.199 4.369 4.170 -0.000 0.000 0.290 2 I C 0.257 176.375 176.117 0.002 0.000 1.063 2 I CA -0.039 61.263 61.300 0.002 0.000 1.351 2 I CB 0.240 38.241 38.000 0.002 0.000 1.410 2 I HN 0.263 nan 8.210 nan 0.000 0.505 3 E N 5.989 126.190 120.200 0.002 0.000 2.166 3 E HA 0.470 4.819 4.350 -0.000 0.000 0.275 3 E C -0.533 176.068 176.600 0.002 0.000 0.941 3 E CA -0.892 55.509 56.400 0.002 0.000 0.784 3 E CB 2.713 32.414 29.700 0.001 0.000 1.115 3 E HN 0.233 nan 8.360 nan 0.000 0.399 4 L N 1.419 122.643 121.223 0.002 0.000 2.492 4 L HA 0.400 4.740 4.340 -0.000 0.000 0.263 4 L C 0.329 177.200 176.870 0.002 0.000 1.062 4 L CA -0.806 54.035 54.840 0.002 0.000 0.817 4 L CB 0.256 42.316 42.059 0.003 0.000 1.441 4 L HN 0.446 nan 8.230 nan 0.000 0.493 5 L N 1.792 123.016 121.223 0.002 0.000 2.453 5 L HA 0.176 4.516 4.340 -0.000 0.000 0.272 5 L C -1.823 175.048 176.870 0.002 0.000 1.182 5 L CA -1.406 53.434 54.840 0.001 0.000 0.858 5 L CB -0.016 42.044 42.059 0.001 0.000 1.120 5 L HN 0.463 nan 8.230 nan 0.000 0.474 6 P HA 0.106 nan 4.420 nan 0.000 0.275 6 P C -0.611 176.691 177.300 0.004 0.000 1.228 6 P CA -0.545 62.556 63.100 0.002 0.000 0.786 6 P CB 0.594 32.295 31.700 0.001 0.000 0.927 7 E N 1.094 121.298 120.200 0.006 0.000 2.392 7 E HA 0.059 4.409 4.350 -0.000 0.000 0.264 7 E C -0.485 176.121 176.600 0.010 0.000 1.024 7 E CA -0.195 56.211 56.400 0.010 0.000 0.903 7 E CB 0.383 30.091 29.700 0.013 0.000 0.963 7 E HN 0.350 nan 8.360 nan 0.000 0.432 8 T N 6.305 120.867 114.554 0.012 0.000 2.871 8 T HA 0.092 4.442 4.350 -0.000 0.000 0.296 8 T C -2.161 172.550 174.700 0.017 0.000 0.998 8 T CA -0.854 61.253 62.100 0.012 0.000 1.162 8 T CB 0.385 69.261 68.868 0.012 0.000 0.947 8 T HN 0.401 nan 8.240 nan 0.000 0.536 9 P HA 0.168 nan 4.420 nan 0.000 0.269 9 P C -0.239 177.075 177.300 0.024 0.000 1.209 9 P CA -0.280 62.828 63.100 0.013 0.000 0.776 9 P CB 0.524 32.227 31.700 0.006 0.000 0.876 10 S N 1.810 117.527 115.700 0.029 0.000 2.601 10 S HA 0.282 4.751 4.470 -0.000 0.000 0.271 10 S C -0.557 174.064 174.600 0.035 0.000 1.305 10 S CA -0.402 57.829 58.200 0.052 0.000 1.022 10 S CB 0.013 63.253 63.200 0.065 0.000 0.940 10 S HN 0.285 nan 8.310 nan 0.000 0.525 11 Q N 1.066 120.894 119.800 0.047 0.000 2.456 11 Q HA 0.288 4.628 4.340 -0.000 0.000 0.283 11 Q C -0.477 175.550 176.000 0.046 0.000 1.084 11 Q CA -0.607 55.214 55.803 0.029 0.000 0.801 11 Q CB 1.570 30.318 28.738 0.016 0.000 1.434 11 Q HN 0.777 nan 8.270 nan 0.000 0.419 12 T N -0.163 114.406 114.554 0.026 0.000 2.932 12 T HA 0.192 4.542 4.350 -0.000 0.000 0.312 12 T C 1.118 175.836 174.700 0.031 0.000 1.071 12 T CA 0.744 62.863 62.100 0.032 0.000 1.128 12 T CB 0.482 69.350 68.868 -0.000 0.000 0.984 12 T HN 0.612 nan 8.240 nan 0.000 0.549 13 A N 3.450 126.304 122.820 0.057 0.000 2.119 13 A HA 0.472 4.791 4.320 -0.000 0.000 0.217 13 A C 1.439 178.985 177.584 -0.065 0.000 1.153 13 A CA 0.950 52.986 52.037 -0.001 0.000 0.692 13 A CB -1.376 17.645 19.000 0.035 0.000 0.799 13 A HN 2.001 nan 8.150 nan 0.000 0.458 14 G N -1.399 107.364 108.800 -0.062 0.000 2.781 14 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.683 14 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.683 14 G C -1.240 173.540 174.900 -0.199 0.000 1.390 14 G CA -0.204 44.825 45.100 -0.118 0.000 0.850 14 G HN 0.173 nan 8.290 nan 0.000 0.557 15 P HA -0.037 nan 4.420 nan 0.000 0.221 15 P C 0.464 177.469 177.300 -0.493 0.000 1.150 15 P CA 1.484 64.293 63.100 -0.485 0.000 0.800 15 P CB 0.027 31.261 31.700 -0.777 0.000 0.787 16 Y N -0.750 119.511 120.300 -0.065 0.000 2.833 16 Y HA 0.212 4.762 4.550 -0.000 0.000 0.339 16 Y C 1.941 177.757 175.900 -0.140 0.000 1.032 16 Y CA -1.000 57.057 58.100 -0.072 0.000 1.450 16 Y CB -0.771 37.671 38.460 -0.031 0.000 1.296 16 Y HN -0.238 nan 8.280 nan 0.000 0.535 17 V N -0.207 119.593 119.914 -0.191 0.000 2.594 17 V HA -0.294 3.826 4.120 -0.000 0.000 0.253 17 V C 1.739 177.671 176.094 -0.271 0.000 1.069 17 V CA 2.196 64.322 62.300 -0.290 0.000 1.082 17 V CB -0.262 31.328 31.823 -0.388 0.000 0.680 17 V HN 0.665 nan 8.190 nan 0.000 0.469 18 H N 0.373 119.418 119.070 -0.042 0.000 2.456 18 H HA -0.085 4.471 4.556 -0.000 0.000 0.296 18 H C 2.208 177.507 175.328 -0.049 0.000 1.079 18 H CA 1.787 57.823 56.048 -0.020 0.000 1.322 18 H CB -0.199 29.615 29.762 0.085 0.000 1.388 18 H HN 0.662 nan 8.280 nan 0.000 0.538 19 I N -2.185 118.427 120.570 0.070 0.000 2.614 19 I HA 0.026 4.196 4.170 -0.000 0.000 0.258 19 I C 2.161 178.256 176.117 -0.036 0.000 1.189 19 I CA 1.573 62.880 61.300 0.011 0.000 1.462 19 I CB -0.021 37.981 38.000 0.003 0.000 1.092 19 I HN 0.134 nan 8.210 nan 0.000 0.442 20 G N 1.142 109.898 108.800 -0.072 0.000 2.743 20 G HA2 0.302 4.262 3.960 -0.000 0.000 0.206 20 G HA3 0.302 4.262 3.960 -0.000 0.000 0.206 20 G C 1.361 176.187 174.900 -0.123 0.000 1.115 20 G CA -0.052 44.990 45.100 -0.097 0.000 0.782 20 G HN 0.360 nan 8.290 nan 0.000 0.524 21 L N -0.173 120.939 121.223 -0.186 0.000 2.858 21 L HA 0.518 4.858 4.340 -0.000 0.000 0.251 21 L C 0.872 177.752 176.870 0.017 0.000 1.149 21 L CA 0.215 54.935 54.840 -0.200 0.000 0.955 21 L CB 1.051 42.713 42.059 -0.662 0.000 1.289 21 L HN 0.181 nan 8.230 nan 0.000 0.542 22 A N -0.264 122.564 122.820 0.013 0.000 3.455 22 A HA 0.367 4.687 4.320 -0.000 0.000 0.225 22 A C 0.516 177.999 177.584 -0.169 0.000 1.052 22 A CA -0.330 51.685 52.037 -0.036 0.000 1.005 22 A CB -0.080 19.088 19.000 0.279 0.000 1.318 22 A HN 0.070 nan 8.150 nan 0.000 0.639 23 L N 0.339 121.462 121.223 -0.166 0.000 2.051 23 L HA -0.231 4.109 4.340 -0.000 0.000 0.214 23 L C 2.396 179.157 176.870 -0.181 0.000 1.076 23 L CA 2.586 57.342 54.840 -0.139 0.000 0.758 23 L CB -0.397 41.595 42.059 -0.112 0.000 0.890 23 L HN 0.808 nan 8.230 nan 0.000 0.433 24 E N -0.467 119.548 120.200 -0.309 0.000 2.051 24 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 24 E C 2.176 178.637 176.600 -0.231 0.000 0.991 24 E CA 1.061 57.285 56.400 -0.293 0.000 0.799 24 E CB -0.080 29.350 29.700 -0.450 0.000 0.748 24 E HN 0.468 nan 8.360 nan 0.000 0.449 25 A N 0.488 123.125 122.820 -0.305 0.000 2.121 25 A HA 0.057 4.377 4.320 -0.000 0.000 0.218 25 A C 2.051 179.561 177.584 -0.123 0.000 1.154 25 A CA 1.267 53.190 52.037 -0.191 0.000 0.679 25 A CB -0.249 18.615 19.000 -0.226 0.000 0.795 25 A HN 0.344 nan 8.150 nan 0.000 0.458 26 A N -1.825 120.951 122.820 -0.074 0.000 2.275 26 A HA 0.441 4.761 4.320 -0.000 0.000 0.212 26 A C 1.703 179.281 177.584 -0.011 0.000 1.201 26 A CA 1.017 53.063 52.037 0.016 0.000 0.843 26 A CB -0.753 18.278 19.000 0.051 0.000 0.873 26 A HN 1.744 nan 8.150 nan 0.000 0.492 27 G N -0.273 108.504 108.800 -0.039 0.000 2.153 27 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.252 27 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.252 27 G C -0.149 174.725 174.900 -0.042 0.000 0.994 27 G CA 0.342 45.420 45.100 -0.036 0.000 0.698 27 G HN 0.501 nan 8.290 nan 0.000 0.521 28 N N 0.808 119.477 118.700 -0.051 0.000 2.472 28 N HA 0.596 5.336 4.740 -0.000 0.000 0.289 28 N C -2.222 173.254 175.510 -0.057 0.000 1.156 28 N CA -1.605 51.415 53.050 -0.050 0.000 0.940 28 N CB 1.430 39.888 38.487 -0.048 0.000 1.200 28 N HN 0.107 nan 8.380 nan 0.000 0.511 29 P HA 0.066 nan 4.420 nan 0.000 0.271 29 P C -0.235 177.034 177.300 -0.052 0.000 1.216 29 P CA -0.109 62.963 63.100 -0.046 0.000 0.776 29 P CB 0.217 31.897 31.700 -0.034 0.000 0.881 30 T N 1.181 115.702 114.554 -0.056 0.000 2.874 30 T HA 0.442 4.792 4.350 -0.000 0.000 0.281 30 T C 0.533 175.213 174.700 -0.033 0.000 0.994 30 T CA -0.772 61.294 62.100 -0.057 0.000 1.015 30 T CB 1.153 69.978 68.868 -0.073 0.000 1.028 30 T HN 0.286 nan 8.240 nan 0.000 0.523 31 R N 0.379 120.865 120.500 -0.023 0.000 2.549 31 R HA 0.309 4.649 4.340 -0.000 0.000 0.259 31 R C 1.285 177.587 176.300 0.004 0.000 1.095 31 R CA -0.799 55.297 56.100 -0.007 0.000 1.148 31 R CB 0.333 30.632 30.300 -0.002 0.000 1.181 31 R HN 0.707 nan 8.270 nan 0.000 0.571 32 D N 0.964 121.371 120.400 0.012 0.000 2.106 32 D HA -0.170 4.470 4.640 -0.000 0.000 0.191 32 D C -0.098 176.224 176.300 0.037 0.000 0.997 32 D CA 1.733 55.746 54.000 0.021 0.000 0.834 32 D CB 0.336 41.149 40.800 0.022 0.000 0.956 32 D HN 0.367 nan 8.370 nan 0.000 0.448 33 Q N 0.620 120.450 119.800 0.051 0.000 2.333 33 Q HA 0.285 4.625 4.340 -0.000 0.000 0.268 33 Q C -0.734 175.326 176.000 0.099 0.000 1.007 33 Q CA -0.441 55.412 55.803 0.084 0.000 0.810 33 Q CB 2.275 31.072 28.738 0.099 0.000 1.264 33 Q HN 0.022 nan 8.270 nan 0.000 0.452 34 E N 2.262 122.540 120.200 0.129 0.000 2.277 34 E HA 0.464 4.814 4.350 -0.000 0.000 0.266 34 E C -0.700 176.056 176.600 0.259 0.000 0.901 34 E CA -0.846 55.641 56.400 0.145 0.000 0.782 34 E CB 2.293 32.040 29.700 0.077 0.000 1.228 34 E HN 0.526 nan 8.360 nan 0.000 0.424 35 I N 1.861 122.593 120.570 0.270 0.000 2.306 35 I HA 0.311 4.481 4.170 -0.000 0.000 0.288 35 I C 0.123 176.522 176.117 0.469 0.000 1.036 35 I CA -0.343 61.157 61.300 0.334 0.000 1.221 35 I CB 0.727 38.829 38.000 0.171 0.000 1.385 35 I HN 0.240 nan 8.210 nan 0.000 0.472 36 W N 5.430 126.825 121.300 0.158 0.000 3.698 36 W HA 0.172 4.831 4.660 -0.001 0.000 0.348 36 W C 0.614 177.186 176.519 0.089 0.000 1.157 36 W CA -0.609 56.803 57.345 0.112 0.000 0.951 36 W CB 1.317 30.844 29.460 0.111 0.000 1.671 36 W HN 0.536 nan 8.180 nan 0.000 0.615 37 N N 1.431 119.830 118.700 -0.501 0.000 2.521 37 N HA -0.050 4.690 4.740 -0.000 0.000 0.188 37 N C 0.100 175.598 175.510 -0.020 0.000 1.146 37 N CA 0.427 53.257 53.050 -0.368 0.000 0.893 37 N CB -0.309 37.845 38.487 -0.556 0.000 0.975 37 N HN 0.081 nan 8.380 nan 0.000 0.451 38 R N 0.389 120.932 120.500 0.071 0.000 2.565 38 R HA 0.285 4.625 4.340 -0.000 0.000 0.286 38 R C 0.455 176.788 176.300 0.054 0.000 1.256 38 R CA -0.293 55.867 56.100 0.100 0.000 1.238 38 R CB -0.142 30.214 30.300 0.093 0.000 1.153 38 R HN 0.072 nan 8.270 nan 0.000 0.553 39 L N 1.064 122.299 121.223 0.020 0.000 2.179 39 L HA 0.209 4.549 4.340 -0.000 0.000 0.208 39 L C 0.723 177.511 176.870 -0.137 0.000 1.096 39 L CA 1.195 55.956 54.840 -0.131 0.000 0.779 39 L CB -0.094 41.850 42.059 -0.191 0.000 0.922 39 L HN 0.476 nan 8.230 nan 0.000 0.443 40 A N -0.818 122.056 122.820 0.090 0.000 2.355 40 A HA 0.560 4.880 4.320 -0.000 0.000 0.317 40 A C -0.361 177.343 177.584 0.199 0.000 1.094 40 A CA -0.669 51.495 52.037 0.211 0.000 0.764 40 A CB 0.828 19.980 19.000 0.253 0.000 1.230 40 A HN 0.008 nan 8.150 nan 0.000 0.448 41 K N 2.375 122.888 120.400 0.190 0.000 2.144 41 K HA 0.314 4.634 4.320 -0.000 0.000 0.270 41 K C -1.849 174.882 176.600 0.218 0.000 1.005 41 K CA -1.759 54.618 56.287 0.151 0.000 0.932 41 K CB 1.111 33.667 32.500 0.094 0.000 1.021 41 K HN 0.298 nan 8.250 nan 0.000 0.462 42 P HA -0.239 nan 4.420 nan 0.000 0.218 42 P C 0.195 177.462 177.300 -0.056 0.000 1.150 42 P CA 1.478 64.565 63.100 -0.023 0.000 0.841 42 P CB 0.112 31.788 31.700 -0.040 0.000 0.784 43 D N -1.913 118.512 120.400 0.041 0.000 2.395 43 D HA 0.163 4.802 4.640 -0.000 0.000 0.226 43 D C 0.175 176.537 176.300 0.103 0.000 1.146 43 D CA -0.339 53.687 54.000 0.043 0.000 0.830 43 D CB -0.438 40.377 40.800 0.025 0.000 0.958 43 D HN 0.005 nan 8.370 nan 0.000 0.501 44 A N 1.914 124.862 122.820 0.214 0.000 2.327 44 A HA 0.523 4.843 4.320 -0.000 0.000 0.283 44 A C -2.181 175.506 177.584 0.172 0.000 1.127 44 A CA -1.225 50.924 52.037 0.188 0.000 0.810 44 A CB 0.385 19.504 19.000 0.198 0.000 1.066 44 A HN 0.088 nan 8.150 nan 0.000 0.492 45 P HA 0.446 nan 4.420 nan 0.000 0.271 45 P C 0.407 177.638 177.300 -0.115 0.000 1.218 45 P CA 1.119 64.202 63.100 -0.028 0.000 0.780 45 P CB 0.865 32.526 31.700 -0.066 0.000 0.901 46 G N 1.083 109.835 108.800 -0.079 0.000 2.541 46 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.686 46 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.686 46 G C -1.114 173.755 174.900 -0.051 0.000 1.286 46 G CA -0.762 44.257 45.100 -0.134 0.000 0.894 46 G HN 0.687 nan 8.290 nan 0.000 0.575 47 E N 0.512 120.658 120.200 -0.089 0.000 2.129 47 E HA 0.208 4.558 4.350 -0.000 0.000 0.283 47 E C 0.075 176.663 176.600 -0.021 0.000 1.080 47 E CA -0.459 55.931 56.400 -0.017 0.000 0.867 47 E CB 0.012 29.681 29.700 -0.052 0.000 1.056 47 E HN 0.470 nan 8.360 nan 0.000 0.404 48 H N 5.523 124.586 119.070 -0.012 0.000 2.899 48 H HA 0.156 4.712 4.556 -0.000 0.000 0.303 48 H C 0.414 175.772 175.328 0.051 0.000 1.042 48 H CA 0.207 56.272 56.048 0.029 0.000 1.479 48 H CB 0.342 30.130 29.762 0.043 0.000 1.493 48 H HN 0.477 nan 8.280 nan 0.000 0.534 49 I N 0.838 121.489 120.570 0.135 0.000 3.108 49 I HA 0.462 4.631 4.170 -0.000 0.000 0.312 49 I C -1.307 174.895 176.117 0.141 0.000 1.095 49 I CA -1.423 59.971 61.300 0.157 0.000 1.000 49 I CB 2.257 40.403 38.000 0.242 0.000 1.229 49 I HN 0.225 nan 8.210 nan 0.000 0.454 50 L N 3.770 125.060 121.223 0.112 0.000 2.362 50 L HA 0.666 5.005 4.340 -0.000 0.000 0.275 50 L C -1.552 175.352 176.870 0.058 0.000 0.998 50 L CA -0.381 54.460 54.840 0.002 0.000 0.820 50 L CB 1.662 43.689 42.059 -0.054 0.000 1.270 50 L HN 0.633 nan 8.230 nan 0.000 0.415 51 L N 5.958 127.201 121.223 0.033 0.000 2.329 51 L HA 0.731 5.071 4.340 -0.000 0.000 0.279 51 L C -1.129 175.661 176.870 -0.134 0.000 1.014 51 L CA -0.894 54.000 54.840 0.090 0.000 0.814 51 L CB 1.782 44.005 42.059 0.275 0.000 1.257 51 L HN 0.607 nan 8.230 nan 0.000 0.424 52 L N 0.864 121.865 121.223 -0.370 0.000 2.469 52 L HA 1.108 5.447 4.340 -0.000 0.000 0.256 52 L C -0.375 175.860 176.870 -1.059 0.000 1.006 52 L CA -0.543 53.829 54.840 -0.780 0.000 0.832 52 L CB 1.543 43.359 42.059 -0.405 0.000 1.421 52 L HN 0.589 nan 8.230 nan 0.000 0.410 53 G N -0.098 107.831 108.800 -1.452 0.000 2.451 53 G HA2 0.592 4.551 3.960 -0.000 0.000 0.292 53 G HA3 0.592 4.551 3.960 -0.000 0.000 0.292 53 G C -2.204 172.285 174.900 -0.686 0.000 1.427 53 G CA -0.655 43.898 45.100 -0.911 0.000 0.792 53 G HN 0.688 nan 8.290 nan 0.000 0.498 54 Q N -1.000 118.661 119.800 -0.231 0.000 2.394 54 Q HA 0.659 4.999 4.340 -0.000 0.000 0.273 54 Q C -0.998 174.940 176.000 -0.104 0.000 1.089 54 Q CA -0.956 54.735 55.803 -0.187 0.000 0.812 54 Q CB 3.301 31.852 28.738 -0.313 0.000 1.353 54 Q HN 0.404 nan 8.270 nan 0.000 0.438 55 V N 2.163 121.988 119.914 -0.149 0.000 2.435 55 V HA 0.429 4.549 4.120 -0.000 0.000 0.290 55 V C -1.213 174.725 176.094 -0.260 0.000 1.030 55 V CA -0.650 61.613 62.300 -0.061 0.000 0.881 55 V CB 0.571 32.428 31.823 0.057 0.000 0.983 55 V HN 0.621 nan 8.190 nan 0.000 0.445 56 Y N 2.437 122.758 120.300 0.035 0.000 2.429 56 Y HA 0.526 5.076 4.550 -0.000 0.000 0.342 56 Y C 0.369 176.280 175.900 0.019 0.000 1.004 56 Y CA -1.075 57.036 58.100 0.018 0.000 1.075 56 Y CB 1.598 40.053 38.460 -0.009 0.000 1.214 56 Y HN 0.831 nan 8.280 nan 0.000 0.455 57 D N 0.084 120.588 120.400 0.173 0.000 2.478 57 D HA 0.212 4.852 4.640 -0.000 0.000 0.274 57 D C 1.425 177.767 176.300 0.069 0.000 1.234 57 D CA -0.441 53.619 54.000 0.101 0.000 1.069 57 D CB 0.231 41.080 40.800 0.083 0.000 1.113 57 D HN 0.633 nan 8.370 nan 0.000 0.571 58 G N -1.282 107.539 108.800 0.035 0.000 2.559 58 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.216 58 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.216 58 G C 0.834 175.707 174.900 -0.044 0.000 1.126 58 G CA 0.121 45.222 45.100 0.002 0.000 0.778 58 G HN 0.444 nan 8.290 nan 0.000 0.543 59 N N 0.307 118.958 118.700 -0.082 0.000 2.230 59 N HA 0.130 4.870 4.740 -0.000 0.000 0.202 59 N C 1.560 176.802 175.510 -0.447 0.000 1.119 59 N CA 0.711 53.624 53.050 -0.227 0.000 0.851 59 N CB 0.630 39.003 38.487 -0.189 0.000 0.990 59 N HN 0.337 nan 8.380 nan 0.000 0.497 60 G N 0.708 109.370 108.800 -0.230 0.000 2.136 60 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.242 60 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.242 60 G C -0.343 174.575 174.900 0.030 0.000 0.989 60 G CA 0.072 45.080 45.100 -0.153 0.000 0.682 60 G HN 0.548 nan 8.290 nan 0.000 0.522 61 H N -0.929 118.257 119.070 0.193 0.000 2.472 61 H HA 0.611 5.167 4.556 -0.000 0.000 0.335 61 H C 0.857 176.244 175.328 0.098 0.000 1.136 61 H CA -1.103 55.035 56.048 0.149 0.000 1.264 61 H CB 1.174 30.976 29.762 0.066 0.000 1.486 61 H HN 0.170 nan 8.280 nan 0.000 0.517 62 L N 2.405 123.691 121.223 0.104 0.000 2.455 62 L HA 0.048 4.388 4.340 -0.000 0.000 0.272 62 L C -0.282 176.520 176.870 -0.113 0.000 1.174 62 L CA -0.372 54.373 54.840 -0.158 0.000 0.869 62 L CB 0.456 42.403 42.059 -0.188 0.000 1.130 62 L HN 0.371 nan 8.230 nan 0.000 0.474 63 V N 5.210 125.045 119.914 -0.133 0.000 2.304 63 V HA 0.178 4.298 4.120 -0.000 0.000 0.262 63 V C 1.073 177.103 176.094 -0.106 0.000 1.061 63 V CA -0.243 62.008 62.300 -0.082 0.000 0.872 63 V CB 0.592 32.399 31.823 -0.027 0.000 1.077 63 V HN 0.704 nan 8.190 nan 0.000 0.480 64 R N 2.112 122.488 120.500 -0.207 0.000 2.310 64 R HA 0.061 4.401 4.340 -0.000 0.000 0.202 64 R C 0.193 176.433 176.300 -0.100 0.000 0.933 64 R CA 0.461 56.394 56.100 -0.279 0.000 1.054 64 R CB 0.124 29.978 30.300 -0.742 0.000 0.985 64 R HN 0.839 nan 8.270 nan 0.000 0.489 65 D N -0.782 119.625 120.400 0.012 0.000 2.599 65 D HA -0.019 4.621 4.640 -0.000 0.000 0.249 65 D C -0.055 176.331 176.300 0.143 0.000 1.313 65 D CA -0.432 53.661 54.000 0.155 0.000 0.815 65 D CB 0.098 40.958 40.800 0.100 0.000 1.077 65 D HN -0.049 nan 8.370 nan 0.000 0.492 66 S N -0.144 115.660 115.700 0.173 0.000 2.592 66 S HA 0.524 4.994 4.470 -0.000 0.000 0.271 66 S C -0.384 174.410 174.600 0.324 0.000 1.326 66 S CA -0.789 57.522 58.200 0.185 0.000 1.024 66 S CB 0.828 64.097 63.200 0.114 0.000 0.921 66 S HN 0.217 nan 8.310 nan 0.000 0.527 67 F N 2.174 122.205 119.950 0.136 0.000 2.539 67 F HA 0.706 5.232 4.527 -0.000 0.000 0.318 67 F C -1.818 174.065 175.800 0.138 0.000 1.135 67 F CA -1.313 56.782 58.000 0.158 0.000 0.915 67 F CB 1.138 40.208 39.000 0.117 0.000 1.176 67 F HN 0.544 nan 8.300 nan 0.000 0.440 68 L N 5.142 125.927 121.223 -0.730 0.000 2.362 68 L HA 0.549 4.889 4.340 -0.000 0.000 0.271 68 L C -0.813 175.604 176.870 -0.755 0.000 1.002 68 L CA -0.485 53.986 54.840 -0.615 0.000 0.818 68 L CB 2.160 43.822 42.059 -0.662 0.000 1.298 68 L HN 0.534 nan 8.230 nan 0.000 0.420 69 E N 1.796 121.761 120.200 -0.392 0.000 2.210 69 E HA 0.639 4.989 4.350 -0.000 0.000 0.266 69 E C -1.231 175.259 176.600 -0.184 0.000 0.883 69 E CA -0.782 55.424 56.400 -0.323 0.000 0.761 69 E CB 2.869 32.582 29.700 0.023 0.000 1.156 69 E HN 0.413 nan 8.360 nan 0.000 0.412 70 V N 0.129 119.866 119.914 -0.294 0.000 2.715 70 V HA 0.634 4.754 4.120 -0.000 0.000 0.310 70 V C -0.918 175.289 176.094 0.187 0.000 1.054 70 V CA -0.830 61.429 62.300 -0.069 0.000 0.928 70 V CB 2.005 33.744 31.823 -0.140 0.000 1.007 70 V HN 0.804 nan 8.190 nan 0.000 0.437 71 W N 5.922 127.286 121.300 0.106 0.000 2.756 71 W HA 0.643 5.303 4.660 0.000 0.000 0.333 71 W C -1.329 175.342 176.519 0.253 0.000 1.025 71 W CA -0.471 57.023 57.345 0.249 0.000 1.246 71 W CB 2.033 31.668 29.460 0.292 0.000 1.358 71 W HN 1.008 nan 8.180 nan 0.000 0.444 72 Q N 3.840 123.537 119.800 -0.172 0.000 2.456 72 Q HA 0.804 5.143 4.340 -0.000 0.000 0.284 72 Q C -1.324 174.350 176.000 -0.542 0.000 1.061 72 Q CA -0.953 54.700 55.803 -0.249 0.000 0.799 72 Q CB 2.167 30.837 28.738 -0.112 0.000 1.445 72 Q HN 0.338 nan 8.270 nan 0.000 0.411 73 A N 1.123 123.418 122.820 -0.876 0.000 2.257 73 A HA 0.515 4.835 4.320 -0.000 0.000 0.289 73 A C -0.420 176.851 177.584 -0.521 0.000 1.095 73 A CA -0.068 51.353 52.037 -1.027 0.000 0.836 73 A CB 0.149 18.416 19.000 -1.222 0.000 1.111 73 A HN 0.898 nan 8.150 nan 0.000 0.497 74 D N -0.437 119.658 120.400 -0.508 0.000 2.440 74 D HA 0.415 5.055 4.640 -0.000 0.000 0.269 74 D C 1.084 177.044 176.300 -0.568 0.000 1.249 74 D CA 0.177 53.721 54.000 -0.761 0.000 1.055 74 D CB 0.148 40.534 40.800 -0.690 0.000 1.104 74 D HN 0.446 nan 8.370 nan 0.000 0.561 75 A N -0.541 121.950 122.820 -0.549 0.000 2.019 75 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 75 A C 1.540 178.963 177.584 -0.269 0.000 1.164 75 A CA 1.000 52.815 52.037 -0.370 0.000 0.644 75 A CB -0.706 18.100 19.000 -0.323 0.000 0.805 75 A HN 0.542 nan 8.150 nan 0.000 0.449 76 N N -0.600 117.947 118.700 -0.254 0.000 2.398 76 N HA 0.137 4.877 4.740 -0.000 0.000 0.188 76 N C 0.966 176.369 175.510 -0.177 0.000 1.122 76 N CA 0.913 53.855 53.050 -0.180 0.000 0.866 76 N CB 0.336 38.738 38.487 -0.142 0.000 0.970 76 N HN 0.613 nan 8.380 nan 0.000 0.462 77 G N 1.189 109.843 108.800 -0.243 0.000 2.182 77 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.248 77 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.248 77 G C -0.378 174.370 174.900 -0.254 0.000 1.042 77 G CA -0.110 44.839 45.100 -0.253 0.000 0.775 77 G HN 0.395 nan 8.290 nan 0.000 0.501 78 E N -1.077 118.954 120.200 -0.281 0.000 2.238 78 E HA 0.522 4.871 4.350 -0.000 0.000 0.267 78 E C -0.861 175.581 176.600 -0.262 0.000 0.887 78 E CA -0.983 55.304 56.400 -0.188 0.000 0.769 78 E CB 1.383 31.038 29.700 -0.075 0.000 1.187 78 E HN 0.261 nan 8.360 nan 0.000 0.416 79 Y N 1.970 122.230 120.300 -0.066 0.000 2.404 79 Y HA 0.073 4.623 4.550 -0.000 0.000 0.344 79 Y C 0.261 176.173 175.900 0.020 0.000 0.995 79 Y CA -0.479 57.551 58.100 -0.117 0.000 1.201 79 Y CB 0.827 39.254 38.460 -0.055 0.000 1.151 79 Y HN 0.193 nan 8.280 nan 0.000 0.517 80 Q N 4.184 124.072 119.800 0.147 0.000 2.490 80 Q HA 0.038 4.378 4.340 -0.000 0.000 0.226 80 Q C 0.412 176.608 176.000 0.326 0.000 1.132 80 Q CA -0.203 55.722 55.803 0.202 0.000 0.928 80 Q CB 0.635 29.479 28.738 0.178 0.000 1.299 80 Q HN 0.813 nan 8.270 nan 0.000 0.528 81 D N 0.604 121.239 120.400 0.393 0.000 2.234 81 D HA -0.087 4.553 4.640 -0.000 0.000 0.205 81 D C 0.306 176.778 176.300 0.286 0.000 0.962 81 D CA 0.271 54.538 54.000 0.446 0.000 0.855 81 D CB 0.108 41.106 40.800 0.331 0.000 0.951 81 D HN 0.291 nan 8.370 nan 0.000 0.500 82 A N 0.576 123.520 122.820 0.208 0.000 2.655 82 A HA 0.148 4.468 4.320 -0.000 0.000 0.297 82 A C -0.742 176.942 177.584 0.168 0.000 1.461 82 A CA -0.456 51.676 52.037 0.157 0.000 1.146 82 A CB -1.345 17.719 19.000 0.106 0.000 1.108 82 A HN 0.271 nan 8.150 nan 0.000 0.550 83 Y N 3.400 123.755 120.300 0.092 0.000 2.544 83 Y HA 0.250 4.800 4.550 -0.000 0.000 0.330 83 Y C 0.323 176.267 175.900 0.072 0.000 1.136 83 Y CA 0.936 59.093 58.100 0.095 0.000 1.417 83 Y CB 0.271 38.792 38.460 0.101 0.000 1.229 83 Y HN 0.716 nan 8.280 nan 0.000 0.532 84 N N 5.446 123.967 118.700 -0.297 0.000 2.371 84 N HA 0.147 4.887 4.740 -0.000 0.000 0.280 84 N C -0.427 174.914 175.510 -0.282 0.000 1.084 84 N CA -0.495 52.461 53.050 -0.157 0.000 0.892 84 N CB 1.367 39.822 38.487 -0.053 0.000 1.653 84 N HN 0.819 nan 8.380 nan 0.000 0.480 85 L N 1.827 122.966 121.223 -0.139 0.000 2.610 85 L HA 0.112 4.452 4.340 -0.000 0.000 0.232 85 L C 1.384 178.221 176.870 -0.056 0.000 1.149 85 L CA 0.736 55.517 54.840 -0.098 0.000 0.872 85 L CB 0.105 42.171 42.059 0.011 0.000 0.992 85 L HN 0.557 nan 8.230 nan 0.000 0.447 86 E N -0.560 119.611 120.200 -0.047 0.000 2.400 86 E HA 0.012 4.362 4.350 -0.000 0.000 0.195 86 E C 0.174 176.762 176.600 -0.021 0.000 1.012 86 E CA -0.222 56.167 56.400 -0.020 0.000 0.875 86 E CB 0.308 30.005 29.700 -0.005 0.000 0.859 86 E HN 0.426 nan 8.360 nan 0.000 0.498 87 N N 0.712 119.383 118.700 -0.048 0.000 2.479 87 N HA 0.014 4.754 4.740 -0.000 0.000 0.257 87 N C 0.545 176.053 175.510 -0.003 0.000 1.232 87 N CA 0.214 53.248 53.050 -0.028 0.000 0.920 87 N CB 1.019 39.471 38.487 -0.059 0.000 1.105 87 N HN 0.026 nan 8.380 nan 0.000 0.444 88 A N 1.123 123.971 122.820 0.047 0.000 2.014 88 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 88 A C 0.290 177.972 177.584 0.163 0.000 1.163 88 A CA 1.024 53.116 52.037 0.091 0.000 0.652 88 A CB -0.183 18.873 19.000 0.095 0.000 0.808 88 A HN 0.570 nan 8.150 nan 0.000 0.449 89 F N -0.525 119.406 119.950 -0.033 0.000 2.591 89 F HA 0.540 5.067 4.527 -0.000 0.000 0.309 89 F C -1.510 174.262 175.800 -0.048 0.000 1.098 89 F CA -1.349 56.624 58.000 -0.045 0.000 0.937 89 F CB 1.512 40.471 39.000 -0.068 0.000 1.250 89 F HN -0.066 nan 8.300 nan 0.000 0.447 90 N N 2.851 121.002 118.700 -0.914 0.000 2.296 90 N HA 0.215 4.955 4.740 -0.000 0.000 0.294 90 N C -0.269 174.707 175.510 -0.890 0.000 1.033 90 N CA -0.359 52.330 53.050 -0.601 0.000 0.839 90 N CB 2.274 40.519 38.487 -0.403 0.000 1.395 90 N HN 0.572 nan 8.380 nan 0.000 0.479 91 S N 0.741 116.246 115.700 -0.324 0.000 2.522 91 S HA 0.078 4.548 4.470 -0.000 0.000 0.227 91 S C 0.192 174.877 174.600 0.142 0.000 0.986 91 S CA 0.433 58.494 58.200 -0.230 0.000 0.929 91 S CB -0.078 62.891 63.200 -0.385 0.000 0.769 91 S HN 0.488 nan 8.310 nan 0.000 0.529 92 F N 0.787 120.901 119.950 0.273 0.000 2.492 92 F HA 0.693 5.220 4.527 -0.000 0.000 0.327 92 F C 0.263 176.214 175.800 0.251 0.000 1.079 92 F CA -0.503 57.736 58.000 0.399 0.000 0.967 92 F CB 1.519 40.784 39.000 0.441 0.000 1.169 92 F HN -0.013 nan 8.300 nan 0.000 0.472 93 G N 4.295 112.714 108.800 -0.635 0.000 2.673 93 G HA2 0.564 4.524 3.960 -0.000 0.000 0.292 93 G HA3 0.564 4.524 3.960 -0.000 0.000 0.292 93 G C -2.087 172.393 174.900 -0.699 0.000 1.450 93 G CA -1.126 43.699 45.100 -0.458 0.000 0.837 93 G HN 0.643 nan 8.290 nan 0.000 0.505 94 R N -0.090 120.150 120.500 -0.433 0.000 2.686 94 R HA 0.817 5.157 4.340 -0.000 0.000 0.286 94 R C -1.060 174.857 176.300 -0.638 0.000 0.969 94 R CA -0.783 55.057 56.100 -0.434 0.000 0.898 94 R CB 2.419 32.712 30.300 -0.011 0.000 1.183 94 R HN 0.583 nan 8.270 nan 0.000 0.456 95 T N -0.160 113.974 114.554 -0.699 0.000 2.841 95 T HA 0.832 5.182 4.350 -0.000 0.000 0.296 95 T C -1.686 172.817 174.700 -0.328 0.000 1.166 95 T CA -0.386 61.239 62.100 -0.792 0.000 1.007 95 T CB 1.982 70.546 68.868 -0.506 0.000 1.253 95 T HN 0.755 nan 8.240 nan 0.000 0.511 96 A N 0.946 123.763 122.820 -0.006 0.000 2.599 96 A HA 0.802 5.122 4.320 -0.000 0.000 0.290 96 A C -0.544 177.223 177.584 0.306 0.000 1.101 96 A CA -0.460 51.751 52.037 0.291 0.000 0.674 96 A CB 1.205 20.582 19.000 0.628 0.000 1.277 96 A HN 1.163 nan 8.150 nan 0.000 0.419 97 T N -0.528 114.215 114.554 0.314 0.000 2.779 97 T HA 0.712 5.062 4.350 -0.000 0.000 0.280 97 T C 0.114 174.940 174.700 0.211 0.000 0.987 97 T CA 0.188 62.430 62.100 0.237 0.000 0.966 97 T CB 0.998 69.982 68.868 0.193 0.000 0.933 97 T HN 1.534 nan 8.240 nan 0.000 0.442 98 T N 0.123 114.765 114.554 0.146 0.000 2.919 98 T HA 0.554 4.903 4.350 -0.000 0.000 0.282 98 T C 0.582 175.371 174.700 0.149 0.000 1.020 98 T CA -0.981 61.220 62.100 0.168 0.000 0.994 98 T CB 0.790 69.726 68.868 0.113 0.000 1.180 98 T HN 0.361 nan 8.240 nan 0.000 0.566 99 F N 0.629 120.640 119.950 0.102 0.000 2.325 99 F HA 0.040 4.567 4.527 -0.001 0.000 0.299 99 F C 1.979 177.815 175.800 0.060 0.000 1.090 99 F CA 0.992 59.040 58.000 0.080 0.000 1.392 99 F CB -0.152 38.896 39.000 0.080 0.000 1.053 99 F HN 0.528 nan 8.300 nan 0.000 0.521 100 D N -0.037 120.504 120.400 0.234 0.000 2.137 100 D HA 0.037 4.677 4.640 -0.000 0.000 0.202 100 D C 0.790 177.152 176.300 0.103 0.000 0.970 100 D CA 1.102 55.189 54.000 0.145 0.000 0.837 100 D CB -0.150 40.721 40.800 0.118 0.000 0.981 100 D HN 0.084 nan 8.370 nan 0.000 0.475 101 A N 0.117 122.997 122.820 0.100 0.000 2.586 101 A HA 0.580 4.900 4.320 -0.000 0.000 0.320 101 A C 1.018 178.638 177.584 0.060 0.000 1.281 101 A CA -0.405 51.679 52.037 0.077 0.000 0.775 101 A CB 0.893 19.953 19.000 0.100 0.000 1.122 101 A HN 0.093 nan 8.150 nan 0.000 0.470 102 G N 0.660 109.468 108.800 0.014 0.000 3.061 102 G HA2 0.208 4.168 3.960 -0.000 0.000 0.208 102 G HA3 0.208 4.168 3.960 -0.000 0.000 0.208 102 G C 0.308 175.189 174.900 -0.032 0.000 1.175 102 G CA 0.358 45.440 45.100 -0.029 0.000 0.812 102 G HN 0.665 nan 8.290 nan 0.000 0.523 103 E N 0.799 120.993 120.200 -0.009 0.000 2.224 103 E HA 0.324 4.674 4.350 -0.000 0.000 0.265 103 E C -0.187 176.418 176.600 0.008 0.000 0.878 103 E CA -1.289 55.066 56.400 -0.075 0.000 0.759 103 E CB 1.148 30.780 29.700 -0.113 0.000 1.164 103 E HN 0.318 nan 8.360 nan 0.000 0.414 104 W N 3.389 124.683 121.300 -0.010 0.000 2.303 104 W HA 0.513 5.173 4.660 -0.000 0.000 0.334 104 W C -0.719 175.775 176.519 -0.041 0.000 1.197 104 W CA -0.628 56.703 57.345 -0.024 0.000 1.262 104 W CB 0.510 29.944 29.460 -0.043 0.000 1.153 104 W HN 0.462 nan 8.180 nan 0.000 0.596 105 T N 0.563 115.256 114.554 0.232 0.000 2.900 105 T HA 0.698 5.048 4.350 -0.000 0.000 0.295 105 T C -1.536 173.222 174.700 0.097 0.000 1.044 105 T CA -0.891 61.251 62.100 0.071 0.000 0.995 105 T CB 2.254 71.111 68.868 -0.018 0.000 1.072 105 T HN 0.499 nan 8.240 nan 0.000 0.473 106 L N 2.196 123.431 121.223 0.020 0.000 2.470 106 L HA 0.457 4.796 4.340 -0.000 0.000 0.268 106 L C -1.151 175.655 176.870 -0.107 0.000 0.964 106 L CA -0.478 54.368 54.840 0.011 0.000 0.839 106 L CB 1.763 43.907 42.059 0.142 0.000 1.276 106 L HN 0.830 nan 8.230 nan 0.000 0.403 107 H N 3.484 122.590 119.070 0.059 0.000 2.597 107 H HA 0.532 5.087 4.556 -0.000 0.000 0.303 107 H C -0.475 174.906 175.328 0.088 0.000 1.057 107 H CA -0.192 55.909 56.048 0.088 0.000 1.261 107 H CB 1.734 31.550 29.762 0.091 0.000 1.397 107 H HN 0.619 nan 8.280 nan 0.000 0.461 108 T N 1.696 116.354 114.554 0.173 0.000 2.645 108 T HA 0.434 4.784 4.350 -0.000 0.000 0.300 108 T C -0.883 173.841 174.700 0.039 0.000 1.210 108 T CA -0.518 61.677 62.100 0.159 0.000 1.034 108 T CB 1.142 70.112 68.868 0.170 0.000 1.537 108 T HN 0.353 nan 8.240 nan 0.000 0.492 109 V N 0.140 120.045 119.914 -0.016 0.000 2.994 109 V HA 0.723 4.843 4.120 -0.000 0.000 0.318 109 V C -0.106 175.871 176.094 -0.196 0.000 1.085 109 V CA -1.066 61.092 62.300 -0.237 0.000 0.998 109 V CB 1.426 32.965 31.823 -0.473 0.000 1.063 109 V HN 0.942 nan 8.190 nan 0.000 0.447 110 K N 3.671 123.917 120.400 -0.257 0.000 2.383 110 K HA 0.355 4.675 4.320 -0.000 0.000 0.286 110 K C -2.269 174.117 176.600 -0.357 0.000 1.051 110 K CA -1.546 54.516 56.287 -0.374 0.000 0.974 110 K CB 0.723 32.943 32.500 -0.466 0.000 0.968 110 K HN 0.701 nan 8.250 nan 0.000 0.475 111 P HA 0.049 nan 4.420 nan 0.000 0.272 111 P C -0.138 176.987 177.300 -0.291 0.000 1.223 111 P CA -0.324 62.588 63.100 -0.314 0.000 0.784 111 P CB 0.974 32.509 31.700 -0.275 0.000 0.923 112 G N 0.841 109.460 108.800 -0.303 0.000 2.557 112 G HA2 0.393 4.353 3.960 -0.000 0.000 0.292 112 G HA3 0.393 4.353 3.960 -0.000 0.000 0.292 112 G C -0.522 174.267 174.900 -0.185 0.000 1.237 112 G CA -0.643 44.321 45.100 -0.227 0.000 0.978 112 G HN 0.365 nan 8.290 nan 0.000 0.498 113 V N 0.070 119.915 119.914 -0.116 0.000 2.583 113 V HA 0.404 4.524 4.120 -0.000 0.000 0.287 113 V C 0.495 176.558 176.094 -0.052 0.000 1.051 113 V CA -0.303 61.964 62.300 -0.054 0.000 1.010 113 V CB 0.835 32.646 31.823 -0.020 0.000 0.988 113 V HN 0.671 nan 8.190 nan 0.000 0.478 114 V N 2.097 122.012 119.914 0.003 0.000 2.823 114 V HA 0.686 4.806 4.120 -0.000 0.000 0.312 114 V C -0.386 175.757 176.094 0.081 0.000 1.072 114 V CA -1.129 61.197 62.300 0.042 0.000 0.937 114 V CB 2.070 33.952 31.823 0.097 0.000 1.013 114 V HN 0.702 nan 8.190 nan 0.000 0.430 115 N N 3.109 121.848 118.700 0.066 0.000 2.515 115 N HA 0.345 5.084 4.740 -0.000 0.000 0.279 115 N C -0.144 175.398 175.510 0.054 0.000 1.164 115 N CA -0.336 52.745 53.050 0.052 0.000 0.982 115 N CB 1.216 39.723 38.487 0.034 0.000 1.170 115 N HN 1.026 nan 8.380 nan 0.000 0.474 116 N N -0.332 118.386 118.700 0.029 0.000 2.431 116 N HA 0.194 4.934 4.740 -0.000 0.000 0.289 116 N C 0.739 176.251 175.510 0.004 0.000 1.277 116 N CA -0.342 52.712 53.050 0.007 0.000 0.972 116 N CB -0.167 38.310 38.487 -0.017 0.000 1.143 116 N HN 0.407 nan 8.380 nan 0.000 0.578 117 A N -0.741 122.073 122.820 -0.010 0.000 1.978 117 A HA 0.040 4.360 4.320 -0.000 0.000 0.220 117 A C 1.888 179.471 177.584 -0.002 0.000 1.170 117 A CA 2.043 54.076 52.037 -0.007 0.000 0.636 117 A CB -1.244 17.747 19.000 -0.015 0.000 0.810 117 A HN 0.875 nan 8.150 nan 0.000 0.448 118 A N -2.023 120.795 122.820 -0.004 0.000 2.307 118 A HA 0.443 4.763 4.320 -0.000 0.000 0.218 118 A C 1.699 179.284 177.584 0.002 0.000 1.228 118 A CA 1.046 53.083 52.037 -0.001 0.000 0.857 118 A CB -0.889 18.109 19.000 -0.004 0.000 0.897 118 A HN 1.840 nan 8.150 nan 0.000 0.495 119 G N -1.421 107.382 108.800 0.006 0.000 2.179 119 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.260 119 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.260 119 G C 0.207 175.113 174.900 0.009 0.000 0.977 119 G CA 0.201 45.306 45.100 0.009 0.000 0.641 119 G HN 0.807 nan 8.290 nan 0.000 0.533 120 V N 3.266 123.184 119.914 0.008 0.000 2.488 120 V HA 0.411 4.531 4.120 -0.000 0.000 0.277 120 V C -1.181 174.923 176.094 0.016 0.000 1.046 120 V CA -1.313 60.992 62.300 0.008 0.000 0.986 120 V CB 1.309 33.133 31.823 0.002 0.000 0.989 120 V HN 0.246 nan 8.190 nan 0.000 0.475 121 P HA 0.171 nan 4.420 nan 0.000 0.271 121 P C -0.593 176.737 177.300 0.050 0.000 1.220 121 P CA -0.031 63.090 63.100 0.034 0.000 0.768 121 P CB 0.714 32.430 31.700 0.027 0.000 0.848 122 M N 2.103 121.752 119.600 0.081 0.000 2.409 122 M HA 0.463 4.943 4.480 -0.000 0.000 0.329 122 M C 0.759 177.171 176.300 0.187 0.000 1.180 122 M CA -0.754 54.618 55.300 0.121 0.000 1.053 122 M CB 1.626 34.302 32.600 0.127 0.000 1.586 122 M HN 0.336 nan 8.290 nan 0.000 0.461 123 A N 2.795 125.772 122.820 0.262 0.000 2.386 123 A HA 0.438 4.758 4.320 -0.000 0.000 0.248 123 A C -2.405 175.397 177.584 0.364 0.000 1.082 123 A CA -1.259 50.962 52.037 0.306 0.000 0.789 123 A CB -0.722 18.496 19.000 0.363 0.000 1.025 123 A HN 0.454 nan 8.150 nan 0.000 0.490 124 P HA 0.074 nan 4.420 nan 0.000 0.258 124 P C -0.600 176.802 177.300 0.171 0.000 1.187 124 P CA 1.047 64.243 63.100 0.159 0.000 0.767 124 P CB 0.064 31.829 31.700 0.108 0.000 0.770 125 H N 2.665 121.661 119.070 -0.124 0.000 2.946 125 H HA 0.620 5.176 4.556 -0.000 0.000 0.365 125 H C -1.204 173.974 175.328 -0.250 0.000 1.197 125 H CA -1.239 54.557 56.048 -0.419 0.000 1.131 125 H CB 1.267 30.572 29.762 -0.762 0.000 1.849 125 H HN 0.143 nan 8.280 nan 0.000 0.555 126 I N 2.131 122.539 120.570 -0.269 0.000 2.447 126 I HA 0.148 4.318 4.170 -0.000 0.000 0.287 126 I C -0.498 175.604 176.117 -0.026 0.000 1.023 126 I CA -0.788 60.420 61.300 -0.152 0.000 1.083 126 I CB 1.685 39.587 38.000 -0.164 0.000 1.245 126 I HN 0.415 nan 8.210 nan 0.000 0.434 127 N N 7.764 126.546 118.700 0.137 0.000 2.422 127 N HA 0.483 5.222 4.740 -0.000 0.000 0.264 127 N C -0.731 174.916 175.510 0.228 0.000 1.063 127 N CA -0.035 53.167 53.050 0.252 0.000 0.959 127 N CB 1.848 40.559 38.487 0.372 0.000 1.087 127 N HN 0.429 nan 8.380 nan 0.000 0.483 128 I N 0.775 121.482 120.570 0.228 0.000 2.530 128 I HA 0.231 4.401 4.170 -0.000 0.000 0.297 128 I C -0.017 176.236 176.117 0.227 0.000 1.011 128 I CA -0.571 60.823 61.300 0.157 0.000 1.107 128 I CB 1.866 39.919 38.000 0.090 0.000 1.285 128 I HN 0.220 nan 8.210 nan 0.000 0.436 129 S N 5.589 121.365 115.700 0.126 0.000 2.605 129 S HA 0.521 4.991 4.470 -0.000 0.000 0.308 129 S C -0.908 173.607 174.600 -0.142 0.000 1.113 129 S CA -0.420 57.792 58.200 0.020 0.000 1.049 129 S CB 1.498 64.779 63.200 0.136 0.000 1.001 129 S HN 0.364 nan 8.310 nan 0.000 0.480 130 L N 4.821 125.873 121.223 -0.286 0.000 2.272 130 L HA 0.724 5.063 4.340 -0.000 0.000 0.289 130 L C -1.750 174.903 176.870 -0.362 0.000 1.032 130 L CA -0.099 54.606 54.840 -0.225 0.000 0.810 130 L CB 0.029 42.005 42.059 -0.138 0.000 1.205 130 L HN 0.493 nan 8.230 nan 0.000 0.422 131 F N 4.452 124.414 119.950 0.020 0.000 2.532 131 F HA 0.912 5.439 4.527 -0.001 0.000 0.321 131 F C 0.312 176.156 175.800 0.073 0.000 1.089 131 F CA -0.117 57.931 58.000 0.080 0.000 0.926 131 F CB 2.001 41.129 39.000 0.214 0.000 1.168 131 F HN 0.725 nan 8.300 nan 0.000 0.459 132 A N 1.937 124.873 122.820 0.195 0.000 2.515 132 A HA 0.648 4.968 4.320 -0.000 0.000 0.292 132 A C -1.284 176.316 177.584 0.027 0.000 1.065 132 A CA -1.250 50.840 52.037 0.089 0.000 0.641 132 A CB 1.205 20.237 19.000 0.053 0.000 1.306 132 A HN 0.852 nan 8.150 nan 0.000 0.441 133 R N 0.109 120.599 120.500 -0.017 0.000 2.491 133 R HA 0.525 4.865 4.340 -0.000 0.000 0.283 133 R C 0.888 177.172 176.300 -0.026 0.000 1.072 133 R CA 0.689 56.766 56.100 -0.039 0.000 1.048 133 R CB 0.518 30.772 30.300 -0.078 0.000 0.983 133 R HN 2.519 nan 8.270 nan 0.000 0.450 134 G N 2.713 111.496 108.800 -0.027 0.000 2.234 134 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.235 134 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.235 134 G C 0.100 174.976 174.900 -0.040 0.000 0.997 134 G CA 0.054 45.137 45.100 -0.027 0.000 0.623 134 G HN 0.581 nan 8.290 nan 0.000 0.514 135 I N 2.258 122.803 120.570 -0.042 0.000 2.307 135 I HA 0.256 4.426 4.170 -0.000 0.000 0.287 135 I C 1.070 177.158 176.117 -0.048 0.000 1.054 135 I CA -0.922 60.334 61.300 -0.073 0.000 1.218 135 I CB 1.076 39.016 38.000 -0.099 0.000 1.398 135 I HN -0.036 nan 8.210 nan 0.000 0.475 136 N N 5.057 123.722 118.700 -0.057 0.000 2.120 136 N HA -0.010 4.729 4.740 -0.000 0.000 0.188 136 N C 0.371 175.865 175.510 -0.028 0.000 1.024 136 N CA 1.371 54.400 53.050 -0.035 0.000 0.852 136 N CB 0.499 38.961 38.487 -0.042 0.000 1.003 136 N HN 0.523 nan 8.380 nan 0.000 0.424 137 I N 1.576 122.095 120.570 -0.086 0.000 2.533 137 I HA 0.086 4.256 4.170 -0.000 0.000 0.290 137 I C -0.285 175.676 176.117 -0.260 0.000 1.056 137 I CA -0.923 60.305 61.300 -0.119 0.000 1.057 137 I CB 1.376 39.277 38.000 -0.164 0.000 1.240 137 I HN 0.155 nan 8.210 nan 0.000 0.423 138 H N 6.751 125.591 119.070 -0.384 0.000 2.948 138 H HA 0.144 4.700 4.556 -0.000 0.000 0.351 138 H C -1.287 173.625 175.328 -0.693 0.000 1.079 138 H CA -0.168 55.459 56.048 -0.701 0.000 1.407 138 H CB 0.363 29.328 29.762 -1.327 0.000 1.373 138 H HN 0.488 nan 8.280 nan 0.000 0.605 139 L N 3.620 124.469 121.223 -0.624 0.000 2.289 139 L HA 0.210 4.550 4.340 -0.000 0.000 0.285 139 L C 0.464 177.122 176.870 -0.354 0.000 1.049 139 L CA -0.542 53.936 54.840 -0.603 0.000 0.804 139 L CB 0.774 42.278 42.059 -0.925 0.000 1.195 139 L HN 0.561 nan 8.230 nan 0.000 0.428 140 H N 1.530 120.597 119.070 -0.006 0.000 2.458 140 H HA 0.492 5.048 4.556 -0.001 0.000 0.330 140 H C -0.326 175.262 175.328 0.433 0.000 1.111 140 H CA -0.132 56.056 56.048 0.233 0.000 1.245 140 H CB 2.241 32.128 29.762 0.208 0.000 1.456 140 H HN 0.527 nan 8.280 nan 0.000 0.488 141 T N 2.149 117.053 114.554 0.584 0.000 2.731 141 T HA 0.509 4.859 4.350 -0.000 0.000 0.300 141 T C -0.963 174.031 174.700 0.490 0.000 1.283 141 T CA -0.762 61.619 62.100 0.468 0.000 1.005 141 T CB 1.843 70.909 68.868 0.329 0.000 1.420 141 T HN 0.609 nan 8.240 nan 0.000 0.503 142 R N 1.008 121.764 120.500 0.427 0.000 2.686 142 R HA 0.623 4.963 4.340 -0.000 0.000 0.283 142 R C -1.311 174.891 176.300 -0.163 0.000 0.978 142 R CA -0.822 55.380 56.100 0.170 0.000 0.897 142 R CB 2.077 32.504 30.300 0.212 0.000 1.192 142 R HN 0.530 nan 8.270 nan 0.000 0.457 143 L N 3.375 124.269 121.223 -0.548 0.000 2.280 143 L HA 0.482 4.822 4.340 -0.000 0.000 0.287 143 L C -1.455 174.848 176.870 -0.946 0.000 1.023 143 L CA -0.486 53.748 54.840 -1.010 0.000 0.819 143 L CB 0.503 41.889 42.059 -1.123 0.000 1.212 143 L HN 0.576 nan 8.230 nan 0.000 0.420 144 Y N 3.596 123.521 120.300 -0.625 0.000 2.567 144 Y HA 0.533 5.082 4.550 -0.000 0.000 0.333 144 Y C -0.555 174.938 175.900 -0.679 0.000 1.106 144 Y CA -0.337 57.456 58.100 -0.512 0.000 1.157 144 Y CB 1.744 40.110 38.460 -0.155 0.000 1.277 144 Y HN 0.364 nan 8.280 nan 0.000 0.490 145 F N 0.805 120.773 119.950 0.031 0.000 2.443 145 F HA 0.216 4.743 4.527 -0.000 0.000 0.335 145 F C 0.959 176.817 175.800 0.096 0.000 1.104 145 F CA -1.074 56.888 58.000 -0.063 0.000 1.013 145 F CB 1.056 39.883 39.000 -0.287 0.000 1.136 145 F HN 0.559 nan 8.300 nan 0.000 0.470 146 D N 0.136 120.740 120.400 0.341 0.000 2.264 146 D HA -0.182 4.458 4.640 -0.000 0.000 0.208 146 D C 0.939 177.366 176.300 0.212 0.000 0.966 146 D CA 1.059 55.205 54.000 0.243 0.000 0.864 146 D CB -0.473 40.454 40.800 0.211 0.000 0.933 146 D HN 0.599 nan 8.370 nan 0.000 0.499 147 D N 0.116 120.677 120.400 0.268 0.000 2.328 147 D HA -0.072 4.568 4.640 -0.000 0.000 0.226 147 D C 0.328 176.709 176.300 0.134 0.000 1.066 147 D CA 0.076 54.184 54.000 0.180 0.000 0.861 147 D CB -0.148 40.763 40.800 0.184 0.000 0.912 147 D HN 0.126 nan 8.370 nan 0.000 0.521 148 E N 0.261 120.556 120.200 0.158 0.000 2.815 148 E HA 0.300 4.650 4.350 -0.000 0.000 0.211 148 E C 1.143 177.805 176.600 0.104 0.000 1.004 148 E CA -0.293 56.181 56.400 0.124 0.000 1.173 148 E CB 1.006 30.807 29.700 0.169 0.000 1.163 148 E HN 0.279 nan 8.360 nan 0.000 0.449 149 A N 0.636 123.505 122.820 0.083 0.000 1.948 149 A HA -0.286 4.033 4.320 -0.000 0.000 0.220 149 A C 2.107 179.711 177.584 0.034 0.000 1.177 149 A CA 1.536 53.605 52.037 0.054 0.000 0.636 149 A CB -0.190 18.837 19.000 0.046 0.000 0.815 149 A HN 0.252 nan 8.150 nan 0.000 0.449 150 Q N -1.213 118.607 119.800 0.034 0.000 2.119 150 Q HA -0.033 4.307 4.340 -0.000 0.000 0.201 150 Q C 2.368 178.382 176.000 0.023 0.000 0.972 150 Q CA 1.311 57.127 55.803 0.023 0.000 0.847 150 Q CB -0.282 28.468 28.738 0.020 0.000 0.903 150 Q HN 0.710 nan 8.270 nan 0.000 0.433 151 A N 0.741 123.585 122.820 0.039 0.000 1.970 151 A HA -0.110 4.209 4.320 -0.000 0.000 0.216 151 A C 1.603 179.212 177.584 0.042 0.000 1.170 151 A CA 0.965 53.031 52.037 0.049 0.000 0.645 151 A CB -0.185 18.859 19.000 0.074 0.000 0.816 151 A HN 0.262 nan 8.150 nan 0.000 0.447 152 N N 0.807 119.524 118.700 0.030 0.000 2.244 152 N HA -0.043 4.697 4.740 -0.000 0.000 0.183 152 N C 1.678 177.136 175.510 -0.087 0.000 1.016 152 N CA 1.380 54.398 53.050 -0.053 0.000 0.866 152 N CB -0.445 38.010 38.487 -0.054 0.000 0.980 152 N HN 0.454 nan 8.380 nan 0.000 0.430 153 A N 0.571 123.367 122.820 -0.040 0.000 2.066 153 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 153 A C 1.920 179.485 177.584 -0.033 0.000 1.157 153 A CA 0.996 53.011 52.037 -0.038 0.000 0.670 153 A CB -0.002 18.988 19.000 -0.018 0.000 0.804 153 A HN 0.134 nan 8.150 nan 0.000 0.453 154 K N -1.409 118.978 120.400 -0.022 0.000 2.354 154 K HA 0.090 4.410 4.320 -0.000 0.000 0.194 154 K C 0.249 176.839 176.600 -0.016 0.000 1.038 154 K CA -0.138 56.141 56.287 -0.013 0.000 1.052 154 K CB -0.003 32.497 32.500 -0.000 0.000 0.861 154 K HN 0.411 nan 8.250 nan 0.000 0.535 155 C N 4.519 123.803 119.300 -0.026 0.000 2.592 155 C HA 0.040 4.499 4.460 -0.000 0.000 0.408 155 C C -0.736 174.231 174.990 -0.039 0.000 1.436 155 C CA -1.506 57.500 59.018 -0.021 0.000 1.595 155 C CB 0.307 28.020 27.740 -0.046 0.000 2.487 155 C HN 0.329 nan 8.230 nan 0.000 0.610 156 P HA -0.074 nan 4.420 nan 0.000 0.226 156 P C 1.342 178.613 177.300 -0.048 0.000 1.153 156 P CA 1.302 64.382 63.100 -0.032 0.000 0.777 156 P CB 0.133 31.818 31.700 -0.026 0.000 0.794 157 V N -0.217 119.657 119.914 -0.067 0.000 2.426 157 V HA -0.105 4.015 4.120 -0.000 0.000 0.242 157 V C 2.538 178.606 176.094 -0.044 0.000 1.036 157 V CA 0.915 63.155 62.300 -0.100 0.000 1.044 157 V CB -1.060 30.649 31.823 -0.189 0.000 0.688 157 V HN 0.005 nan 8.190 nan 0.000 0.462 158 L N 0.754 121.931 121.223 -0.077 0.000 2.201 158 L HA -0.031 4.309 4.340 -0.000 0.000 0.212 158 L C 1.964 178.799 176.870 -0.058 0.000 1.105 158 L CA 1.694 56.463 54.840 -0.117 0.000 0.775 158 L CB -0.910 40.923 42.059 -0.377 0.000 0.913 158 L HN 0.314 nan 8.230 nan 0.000 0.440 159 N N -0.877 117.792 118.700 -0.050 0.000 2.521 159 N HA -0.011 4.729 4.740 -0.000 0.000 0.188 159 N C 1.616 177.124 175.510 -0.004 0.000 1.146 159 N CA 0.497 53.529 53.050 -0.029 0.000 0.893 159 N CB 0.134 38.604 38.487 -0.030 0.000 0.975 159 N HN 0.394 nan 8.380 nan 0.000 0.451 160 L N 0.347 121.578 121.223 0.014 0.000 2.418 160 L HA 0.172 4.512 4.340 -0.000 0.000 0.218 160 L C 0.467 177.373 176.870 0.060 0.000 1.125 160 L CA 0.231 55.092 54.840 0.036 0.000 0.835 160 L CB 0.114 42.198 42.059 0.042 0.000 0.953 160 L HN -0.017 nan 8.230 nan 0.000 0.454 161 I N 0.360 120.970 120.570 0.066 0.000 2.347 161 I HA -0.033 4.137 4.170 -0.000 0.000 0.294 161 I C 1.307 177.438 176.117 0.023 0.000 1.090 161 I CA 0.017 61.352 61.300 0.059 0.000 1.314 161 I CB 0.813 38.847 38.000 0.057 0.000 1.423 161 I HN 0.160 nan 8.210 nan 0.000 0.503 162 E N 4.103 124.315 120.200 0.020 0.000 2.065 162 E HA -0.216 4.133 4.350 -0.000 0.000 0.201 162 E C 0.309 176.909 176.600 -0.000 0.000 1.016 162 E CA 1.211 57.616 56.400 0.009 0.000 0.818 162 E CB 0.082 29.788 29.700 0.010 0.000 0.749 162 E HN 0.572 nan 8.360 nan 0.000 0.453 163 Q N 0.218 120.016 119.800 -0.004 0.000 2.303 163 Q HA 0.105 4.445 4.340 -0.000 0.000 0.257 163 Q C -1.763 174.228 176.000 -0.016 0.000 0.941 163 Q CA -1.833 53.964 55.803 -0.011 0.000 0.931 163 Q CB 1.222 29.953 28.738 -0.013 0.000 1.215 163 Q HN 0.110 nan 8.270 nan 0.000 0.437 164 P HA -0.182 nan 4.420 nan 0.000 0.221 164 P C 0.423 177.709 177.300 -0.023 0.000 1.145 164 P CA 1.230 64.317 63.100 -0.021 0.000 0.795 164 P CB 0.602 32.291 31.700 -0.018 0.000 0.775 165 Q N -0.525 119.261 119.800 -0.022 0.000 2.297 165 Q HA 0.006 4.346 4.340 -0.000 0.000 0.204 165 Q C 2.274 178.255 176.000 -0.032 0.000 0.962 165 Q CA 0.997 56.786 55.803 -0.024 0.000 0.879 165 Q CB -0.341 28.382 28.738 -0.024 0.000 0.947 165 Q HN 0.292 nan 8.270 nan 0.000 0.462 166 R N -0.149 120.329 120.500 -0.036 0.000 2.246 166 R HA 0.136 4.476 4.340 -0.000 0.000 0.199 166 R C 1.722 177.993 176.300 -0.048 0.000 0.984 166 R CA 0.307 56.377 56.100 -0.051 0.000 1.015 166 R CB 0.194 30.462 30.300 -0.054 0.000 0.930 166 R HN 0.185 nan 8.270 nan 0.000 0.475 167 R N 0.769 121.249 120.500 -0.035 0.000 2.153 167 R HA -0.044 4.295 4.340 -0.000 0.000 0.218 167 R C 1.570 177.858 176.300 -0.020 0.000 1.072 167 R CA 0.854 56.932 56.100 -0.036 0.000 0.990 167 R CB 0.039 30.305 30.300 -0.057 0.000 0.889 167 R HN 0.292 nan 8.270 nan 0.000 0.452 168 E N 0.127 120.320 120.200 -0.013 0.000 2.268 168 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 168 E C 1.756 178.378 176.600 0.037 0.000 0.995 168 E CA 1.573 57.979 56.400 0.011 0.000 0.836 168 E CB 0.022 29.723 29.700 0.002 0.000 0.763 168 E HN 0.430 nan 8.360 nan 0.000 0.491 169 T N -0.979 113.584 114.554 0.014 0.000 2.951 169 T HA -0.029 4.321 4.350 -0.000 0.000 0.268 169 T C 1.750 176.532 174.700 0.137 0.000 1.073 169 T CA 0.487 62.592 62.100 0.007 0.000 1.134 169 T CB -0.095 68.722 68.868 -0.084 0.000 0.884 169 T HN 0.093 nan 8.240 nan 0.000 0.479 170 L N 0.134 121.469 121.223 0.187 0.000 2.591 170 L HA 0.429 4.769 4.340 -0.000 0.000 0.228 170 L C 0.443 177.518 176.870 0.343 0.000 1.133 170 L CA 0.039 55.098 54.840 0.365 0.000 0.880 170 L CB -0.161 42.078 42.059 0.301 0.000 1.033 170 L HN 0.285 nan 8.230 nan 0.000 0.450 171 I N 0.739 121.462 120.570 0.254 0.000 2.315 171 I HA 0.266 4.436 4.170 -0.000 0.000 0.291 171 I C 0.534 176.795 176.117 0.240 0.000 1.006 171 I CA -0.325 61.086 61.300 0.184 0.000 1.265 171 I CB 1.457 39.529 38.000 0.121 0.000 1.387 171 I HN -0.059 nan 8.210 nan 0.000 0.475 172 A N 5.467 128.388 122.820 0.169 0.000 2.366 172 A HA 0.628 4.947 4.320 -0.000 0.000 0.272 172 A C 0.317 178.088 177.584 0.311 0.000 1.135 172 A CA -0.558 51.637 52.037 0.263 0.000 0.804 172 A CB 0.304 19.368 19.000 0.107 0.000 1.064 172 A HN 0.732 nan 8.150 nan 0.000 0.499 173 K N 2.605 123.167 120.400 0.270 0.000 2.276 173 K HA 0.399 4.719 4.320 -0.000 0.000 0.283 173 K C 0.205 176.926 176.600 0.201 0.000 1.044 173 K CA -0.420 55.993 56.287 0.210 0.000 0.944 173 K CB 0.332 32.904 32.500 0.121 0.000 1.012 173 K HN 0.883 nan 8.250 nan 0.000 0.472 174 R N 1.278 121.855 120.500 0.128 0.000 2.389 174 R HA 0.447 4.787 4.340 -0.000 0.000 0.295 174 R C 0.038 176.266 176.300 -0.120 0.000 1.075 174 R CA 0.342 56.355 56.100 -0.145 0.000 1.005 174 R CB -0.178 30.011 30.300 -0.186 0.000 0.987 174 R HN 1.008 nan 8.270 nan 0.000 0.452 175 C N 0.605 119.799 119.300 -0.176 0.000 3.311 175 C HA 0.649 5.109 4.460 -0.000 0.000 0.366 175 C C -1.219 173.696 174.990 -0.126 0.000 1.694 175 C CA -0.985 57.969 59.018 -0.106 0.000 1.244 175 C CB 1.615 29.320 27.740 -0.057 0.000 2.038 175 C HN 0.808 nan 8.230 nan 0.000 0.436 176 E N -0.020 120.132 120.200 -0.079 0.000 2.263 176 E HA 0.622 4.971 4.350 -0.000 0.000 0.268 176 E C -1.584 174.991 176.600 -0.042 0.000 0.884 176 E CA -0.392 55.969 56.400 -0.065 0.000 0.766 176 E CB 2.298 31.966 29.700 -0.053 0.000 1.196 176 E HN 0.559 nan 8.360 nan 0.000 0.416 177 V N 4.043 123.936 119.914 -0.035 0.000 2.350 177 V HA 0.174 4.294 4.120 -0.000 0.000 0.285 177 V C -0.112 175.980 176.094 -0.004 0.000 1.014 177 V CA -0.591 61.697 62.300 -0.020 0.000 0.831 177 V CB 1.271 33.079 31.823 -0.025 0.000 1.000 177 V HN 0.875 nan 8.190 nan 0.000 0.433 178 D N 4.448 124.848 120.400 -0.001 0.000 2.723 178 D HA -0.185 4.454 4.640 -0.000 0.000 0.236 178 D C 1.232 177.536 176.300 0.005 0.000 1.138 178 D CA 1.221 55.225 54.000 0.007 0.000 0.676 178 D CB -0.674 40.137 40.800 0.019 0.000 1.069 178 D HN 1.368 nan 8.370 nan 0.000 0.430 179 G N 0.257 109.055 108.800 -0.004 0.000 2.198 179 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.260 179 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.260 179 G C 0.180 175.077 174.900 -0.005 0.000 1.025 179 G CA 1.158 46.254 45.100 -0.007 0.000 0.769 179 G HN 0.586 nan 8.290 nan 0.000 0.507 180 K N 0.170 120.567 120.400 -0.005 0.000 2.375 180 K HA 0.673 4.993 4.320 -0.000 0.000 0.249 180 K C 0.361 176.949 176.600 -0.020 0.000 0.942 180 K CA -0.358 55.931 56.287 0.003 0.000 0.806 180 K CB 1.107 33.624 32.500 0.029 0.000 1.227 180 K HN -0.003 nan 8.250 nan 0.000 0.430 181 T N 2.332 116.872 114.554 -0.023 0.000 2.829 181 T HA 0.465 4.814 4.350 -0.000 0.000 0.293 181 T C -0.464 174.191 174.700 -0.075 0.000 0.970 181 T CA 0.247 62.300 62.100 -0.077 0.000 1.168 181 T CB 0.376 69.212 68.868 -0.054 0.000 0.911 181 T HN 0.614 nan 8.240 nan 0.000 0.535 182 A N 3.469 126.183 122.820 -0.175 0.000 2.515 182 A HA 0.796 5.116 4.320 -0.000 0.000 0.296 182 A C -1.802 175.635 177.584 -0.244 0.000 1.094 182 A CA -0.871 51.102 52.037 -0.107 0.000 0.718 182 A CB 1.391 20.356 19.000 -0.059 0.000 1.307 182 A HN 0.750 nan 8.150 nan 0.000 0.408 183 Y N -0.135 120.205 120.300 0.067 0.000 2.406 183 Y HA 0.623 5.173 4.550 -0.000 0.000 0.340 183 Y C 0.251 176.184 175.900 0.056 0.000 0.975 183 Y CA -0.428 57.736 58.100 0.106 0.000 1.056 183 Y CB 2.177 40.767 38.460 0.216 0.000 1.210 183 Y HN 0.769 nan 8.280 nan 0.000 0.448 184 R N 3.280 123.904 120.500 0.206 0.000 2.255 184 R HA 0.477 4.817 4.340 -0.000 0.000 0.326 184 R C -1.978 174.460 176.300 0.229 0.000 0.986 184 R CA -0.506 55.659 56.100 0.108 0.000 0.847 184 R CB 0.534 30.855 30.300 0.036 0.000 1.111 184 R HN 0.620 nan 8.270 nan 0.000 0.452 185 F N 4.721 124.672 119.950 0.003 0.000 2.532 185 F HA 0.350 4.877 4.527 -0.000 0.000 0.365 185 F C -1.132 174.759 175.800 0.153 0.000 1.112 185 F CA -1.112 56.953 58.000 0.109 0.000 1.082 185 F CB 0.927 40.056 39.000 0.216 0.000 1.319 185 F HN 0.495 nan 8.300 nan 0.000 0.457 186 D N 6.158 126.438 120.400 -0.200 0.000 2.210 186 D HA 0.398 5.038 4.640 -0.000 0.000 0.249 186 D C -0.091 176.006 176.300 -0.338 0.000 1.078 186 D CA 0.196 54.115 54.000 -0.134 0.000 0.875 186 D CB 2.121 42.946 40.800 0.041 0.000 1.175 186 D HN 0.403 nan 8.370 nan 0.000 0.440 187 I N 2.157 122.648 120.570 -0.131 0.000 2.378 187 I HA 0.294 4.464 4.170 -0.000 0.000 0.291 187 I C 0.369 176.536 176.117 0.085 0.000 0.992 187 I CA -0.625 60.606 61.300 -0.114 0.000 1.154 187 I CB 1.253 39.262 38.000 0.015 0.000 1.315 187 I HN -0.043 nan 8.210 nan 0.000 0.448 188 R N 6.231 126.755 120.500 0.040 0.000 2.275 188 R HA 0.441 4.781 4.340 -0.000 0.000 0.326 188 R C 0.760 177.150 176.300 0.150 0.000 0.973 188 R CA -0.410 55.747 56.100 0.096 0.000 0.854 188 R CB 1.309 31.606 30.300 -0.004 0.000 1.156 188 R HN 0.678 nan 8.270 nan 0.000 0.487 189 I N 0.747 121.447 120.570 0.216 0.000 2.286 189 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 189 I C 1.067 177.312 176.117 0.213 0.000 1.115 189 I CA 1.406 62.871 61.300 0.275 0.000 1.392 189 I CB 0.043 38.105 38.000 0.103 0.000 1.065 189 I HN 0.503 nan 8.210 nan 0.000 0.418 190 Q N -0.326 119.542 119.800 0.112 0.000 2.416 190 Q HA 0.477 4.817 4.340 -0.000 0.000 0.281 190 Q C -0.261 175.754 176.000 0.024 0.000 1.067 190 Q CA 0.072 55.914 55.803 0.065 0.000 0.809 190 Q CB 2.371 31.133 28.738 0.040 0.000 1.418 190 Q HN 0.302 nan 8.270 nan 0.000 0.411 191 G N 2.047 110.851 108.800 0.006 0.000 2.484 191 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.225 191 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.225 191 G C -0.763 174.117 174.900 -0.033 0.000 1.250 191 G CA -0.042 45.047 45.100 -0.018 0.000 0.926 191 G HN 0.711 nan 8.290 nan 0.000 0.581 192 E N 1.667 121.837 120.200 -0.050 0.000 2.328 192 E HA 0.402 4.752 4.350 -0.000 0.000 0.265 192 E C 1.219 177.774 176.600 -0.074 0.000 1.057 192 E CA 1.082 57.446 56.400 -0.060 0.000 0.916 192 E CB -0.483 29.176 29.700 -0.069 0.000 0.993 192 E HN 2.323 nan 8.360 nan 0.000 0.446 193 G N 4.085 112.844 108.800 -0.069 0.000 2.182 193 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.248 193 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.248 193 G C 0.049 174.894 174.900 -0.091 0.000 1.042 193 G CA 0.381 45.433 45.100 -0.080 0.000 0.775 193 G HN 0.667 nan 8.290 nan 0.000 0.501 194 E N 0.776 120.928 120.200 -0.080 0.000 2.465 194 E HA 0.287 4.637 4.350 -0.000 0.000 0.260 194 E C 0.729 177.214 176.600 -0.192 0.000 0.980 194 E CA 0.345 56.692 56.400 -0.088 0.000 0.927 194 E CB 0.282 29.957 29.700 -0.041 0.000 0.934 194 E HN 0.251 nan 8.360 nan 0.000 0.459 195 T N 3.199 117.565 114.554 -0.314 0.000 2.919 195 T HA 0.090 4.440 4.350 -0.000 0.000 0.302 195 T C -0.110 174.048 174.700 -0.904 0.000 1.031 195 T CA -0.660 61.101 62.100 -0.564 0.000 1.127 195 T CB 0.961 69.433 68.868 -0.660 0.000 0.952 195 T HN 0.246 nan 8.240 nan 0.000 0.540 196 V N 4.446 123.959 119.914 -0.668 0.000 2.521 196 V HA 0.231 4.351 4.120 -0.000 0.000 0.286 196 V C -0.308 175.220 176.094 -0.944 0.000 1.034 196 V CA 0.092 62.005 62.300 -0.645 0.000 1.045 196 V CB -0.498 31.055 31.823 -0.450 0.000 0.974 196 V HN 0.624 nan 8.190 nan 0.000 0.480 197 F N 4.731 124.464 119.950 -0.361 0.000 2.480 197 F HA 0.702 5.229 4.527 -0.000 0.000 0.329 197 F C -0.096 175.512 175.800 -0.321 0.000 1.091 197 F CA -0.899 56.909 58.000 -0.319 0.000 0.972 197 F CB 1.349 40.265 39.000 -0.141 0.000 1.150 197 F HN 0.257 nan 8.300 nan 0.000 0.467 198 F N 0.485 120.629 119.950 0.323 0.000 2.509 198 F HA 0.504 5.030 4.527 -0.001 0.000 0.334 198 F C -0.232 175.625 175.800 0.094 0.000 1.060 198 F CA -1.025 57.116 58.000 0.236 0.000 0.997 198 F CB 1.131 40.344 39.000 0.355 0.000 1.271 198 F HN 0.264 nan 8.300 nan 0.000 0.488 199 D N 0.578 121.152 120.400 0.290 0.000 2.863 199 D HA 0.548 5.188 4.640 -0.000 0.000 0.245 199 D C -1.288 175.054 176.300 0.071 0.000 1.211 199 D CA -0.219 53.778 54.000 -0.005 0.000 0.888 199 D CB 1.147 41.966 40.800 0.032 0.000 1.483 199 D HN 0.293 nan 8.370 nan 0.000 0.533 200 F N 0.000 119.933 119.950 -0.029 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.961 58.000 -0.065 0.000 1.383 200 F CB 0.000 38.928 39.000 -0.121 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574