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 2g4l_1_A DATA FIRST_RESID 2 DATA SEQUENCE AFAHFVLIHT ICHGAWIWHK LKPLLEALGH KVTALDLAAS GVDPRQIEEI DATA SEQUENCE GSFDEYSEPL LTFLEALPPG EKVILVGESC GGLNIAIAAD KYXEKIAAAV DATA SEQUENCE FHNSVLPDTE HCPSYVVDKL MEVFPDWKDT TYFTYTKDGK EITGLKLGFT DATA SEQUENCE LLRENLYTLC GPEEYELAKM LTRKGSLFQN ILAKRPFFTK EGYGSIKKIY DATA SEQUENCE VWTDQDEIFL PEFQLWQIEN YKPDKVYKVE GGDHKLQLTK TKEIAEILQE DATA SEQUENCE VADTYN 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 0.000 177.589 177.584 0.009 0.000 1.274 2 A CA 0.000 51.931 52.037 -0.177 0.000 0.836 2 A CB 0.000 18.976 19.000 -0.039 0.000 0.831 3 F N 0.183 120.190 119.950 0.095 0.000 2.492 3 F HA 0.860 5.387 4.527 0.001 0.000 0.327 3 F C 0.746 176.666 175.800 0.199 0.000 1.079 3 F CA -0.441 57.652 58.000 0.155 0.000 0.967 3 F CB 2.047 41.052 39.000 0.008 0.000 1.169 3 F HN 1.017 nan 8.300 nan 0.000 0.472 4 A N 0.932 124.053 122.820 0.502 0.000 2.485 4 A HA 0.555 4.876 4.320 0.001 0.000 0.292 4 A C -1.674 175.878 177.584 -0.052 0.000 1.147 4 A CA -0.653 51.368 52.037 -0.027 0.000 0.750 4 A CB 1.204 19.893 19.000 -0.519 0.000 1.331 4 A HN 0.903 nan 8.150 nan 0.000 0.419 5 H N 0.465 119.380 119.070 -0.258 0.000 2.623 5 H HA 0.547 5.104 4.556 0.001 0.000 0.299 5 H C -1.496 173.639 175.328 -0.322 0.000 1.052 5 H CA -0.595 55.355 56.048 -0.164 0.000 1.231 5 H CB 0.188 29.923 29.762 -0.045 0.000 1.389 5 H HN 0.423 nan 8.280 nan 0.000 0.469 6 F N 4.380 124.432 119.950 0.169 0.000 2.410 6 F HA 0.203 4.732 4.527 0.002 0.000 0.348 6 F C -0.101 175.635 175.800 -0.107 0.000 1.106 6 F CA -0.550 57.413 58.000 -0.061 0.000 1.163 6 F CB 1.269 40.166 39.000 -0.171 0.000 1.129 6 F HN 0.235 nan 8.300 nan 0.000 0.516 7 V N 5.715 125.571 119.914 -0.097 0.000 2.334 7 V HA 0.335 4.455 4.120 0.001 0.000 0.281 7 V C -0.140 175.733 176.094 -0.369 0.000 1.016 7 V CA -0.751 61.382 62.300 -0.279 0.000 0.832 7 V CB 1.128 32.745 31.823 -0.343 0.000 0.999 7 V HN 0.515 nan 8.190 nan 0.000 0.439 8 L N 6.273 127.177 121.223 -0.532 0.000 2.289 8 L HA 0.632 4.973 4.340 0.001 0.000 0.285 8 L C -0.572 175.945 176.870 -0.589 0.000 1.049 8 L CA -0.351 53.914 54.840 -0.957 0.000 0.804 8 L CB 1.490 42.514 42.059 -1.726 0.000 1.195 8 L HN 0.491 nan 8.230 nan 0.000 0.428 9 I N 2.321 122.722 120.570 -0.281 0.000 2.476 9 I HA 0.188 4.359 4.170 0.001 0.000 0.281 9 I C -0.093 176.176 176.117 0.253 0.000 1.040 9 I CA -0.750 60.525 61.300 -0.042 0.000 1.094 9 I CB 1.350 39.266 38.000 -0.140 0.000 1.219 9 I HN 0.648 nan 8.210 nan 0.000 0.450 10 H N 2.863 122.153 119.070 0.366 0.000 2.730 10 H HA 0.327 4.884 4.556 0.001 0.000 0.376 10 H C 0.204 175.595 175.328 0.104 0.000 1.299 10 H CA -0.287 55.837 56.048 0.125 0.000 1.447 10 H CB 0.423 30.168 29.762 -0.028 0.000 1.493 10 H HN 0.434 nan 8.280 nan 0.000 0.619 11 T N 0.055 114.731 114.554 0.203 0.000 2.849 11 T HA 0.352 4.703 4.350 0.001 0.000 0.276 11 T C 0.626 175.637 174.700 0.519 0.000 0.971 11 T CA -0.499 61.758 62.100 0.261 0.000 0.949 11 T CB 0.039 68.938 68.868 0.051 0.000 1.093 11 T HN 0.650 nan 8.240 nan 0.000 0.545 12 I N -0.256 120.593 120.570 0.464 0.000 2.813 12 I HA 0.225 4.396 4.170 0.001 0.000 0.287 12 I C 0.910 177.298 176.117 0.451 0.000 1.196 12 I CA -0.717 60.821 61.300 0.396 0.000 1.421 12 I CB -0.352 37.766 38.000 0.196 0.000 1.365 12 I HN 0.849 nan 8.210 nan 0.000 0.591 13 C N 1.710 121.213 119.300 0.339 0.000 4.663 13 C HA -0.203 4.258 4.460 0.001 0.000 0.272 13 C C 0.672 175.801 174.990 0.231 0.000 1.566 13 C CA 1.189 60.372 59.018 0.276 0.000 1.735 13 C CB -3.741 24.155 27.740 0.261 0.000 1.857 13 C HN 1.001 nan 8.230 nan 0.000 0.674 14 H N -0.894 118.272 119.070 0.160 0.000 3.117 14 H HA 0.768 5.325 4.556 0.001 0.000 0.288 14 H C 0.648 175.656 175.328 -0.534 0.000 1.604 14 H CA 0.773 56.789 56.048 -0.054 0.000 1.488 14 H CB 0.795 30.405 29.762 -0.254 0.000 1.813 14 H HN 0.428 nan 8.280 nan 0.000 0.817 15 G N -1.635 106.629 108.800 -0.893 0.000 2.687 15 G HA2 0.462 4.423 3.960 0.001 0.000 0.291 15 G HA3 0.462 4.423 3.960 0.001 0.000 0.291 15 G C 0.194 174.668 174.900 -0.711 0.000 1.420 15 G CA -0.238 44.320 45.100 -0.904 0.000 0.796 15 G HN 0.679 nan 8.290 nan 0.000 0.485 16 A N -0.116 122.641 122.820 -0.105 0.000 1.986 16 A HA -0.054 4.267 4.320 0.001 0.000 0.220 16 A C 2.009 179.655 177.584 0.103 0.000 1.171 16 A CA 2.266 54.408 52.037 0.175 0.000 0.640 16 A CB -1.093 18.037 19.000 0.217 0.000 0.811 16 A HN 1.111 nan 8.150 nan 0.000 0.451 17 W N -0.768 120.592 121.300 0.099 0.000 2.341 17 W HA -0.218 4.442 4.660 0.001 0.000 0.283 17 W C 1.386 177.975 176.519 0.117 0.000 1.215 17 W CA 1.048 58.437 57.345 0.073 0.000 1.211 17 W CB -1.078 28.367 29.460 -0.026 0.000 1.131 17 W HN 0.320 nan 8.180 nan 0.000 0.552 18 I N 0.543 120.740 120.570 -0.621 0.000 2.567 18 I HA -0.165 4.006 4.170 0.001 0.000 0.257 18 I C 1.322 177.223 176.117 -0.361 0.000 1.184 18 I CA 0.963 61.915 61.300 -0.580 0.000 1.451 18 I CB -0.658 36.711 38.000 -1.053 0.000 1.089 18 I HN 0.011 nan 8.210 nan 0.000 0.441 19 W N -0.522 120.759 121.300 -0.032 0.000 3.325 19 W HA 0.139 4.800 4.660 0.002 0.000 0.370 19 W C 2.120 178.652 176.519 0.022 0.000 1.169 19 W CA 0.286 57.599 57.345 -0.052 0.000 1.874 19 W CB -0.800 28.608 29.460 -0.087 0.000 1.076 19 W HN 0.394 nan 8.180 nan 0.000 0.684 20 H N -0.887 118.297 119.070 0.189 0.000 2.489 20 H HA 0.016 4.573 4.556 0.001 0.000 0.293 20 H C 1.668 177.068 175.328 0.120 0.000 1.066 20 H CA 1.490 57.633 56.048 0.160 0.000 1.305 20 H CB 0.033 29.893 29.762 0.163 0.000 1.386 20 H HN 0.078 nan 8.280 nan 0.000 0.551 21 K N -0.127 120.061 120.400 -0.354 0.000 2.128 21 K HA 0.038 4.358 4.320 0.001 0.000 0.202 21 K C 1.873 178.436 176.600 -0.062 0.000 1.050 21 K CA 0.732 56.872 56.287 -0.246 0.000 0.966 21 K CB 0.092 32.414 32.500 -0.296 0.000 0.759 21 K HN 0.159 nan 8.250 nan 0.000 0.454 22 L N 2.217 123.446 121.223 0.009 0.000 2.109 22 L HA -0.073 4.268 4.340 0.001 0.000 0.207 22 L C 2.206 179.078 176.870 0.003 0.000 1.086 22 L CA 1.746 56.602 54.840 0.027 0.000 0.760 22 L CB -0.329 41.799 42.059 0.115 0.000 0.910 22 L HN -0.008 nan 8.230 nan 0.000 0.437 23 K N -0.041 120.383 120.400 0.040 0.000 2.009 23 K HA -0.136 4.185 4.320 0.001 0.000 0.210 23 K C -0.586 176.023 176.600 0.016 0.000 1.049 23 K CA 2.020 58.317 56.287 0.017 0.000 0.929 23 K CB -1.147 31.384 32.500 0.051 0.000 0.714 23 K HN 0.289 nan 8.250 nan 0.000 0.440 24 P HA -0.171 nan 4.420 nan 0.000 0.218 24 P C 1.452 178.757 177.300 0.008 0.000 1.148 24 P CA 0.961 64.071 63.100 0.017 0.000 0.822 24 P CB -0.020 31.695 31.700 0.024 0.000 0.784 25 L N -0.633 120.591 121.223 0.001 0.000 2.027 25 L HA -0.095 4.245 4.340 0.001 0.000 0.206 25 L C 2.570 179.451 176.870 0.018 0.000 1.074 25 L CA 1.602 56.443 54.840 0.000 0.000 0.745 25 L CB -1.448 40.603 42.059 -0.012 0.000 0.898 25 L HN -0.178 nan 8.230 nan 0.000 0.433 26 L N -0.878 120.352 121.223 0.012 0.000 2.042 26 L HA -0.247 4.094 4.340 0.001 0.000 0.210 26 L C 2.466 179.423 176.870 0.145 0.000 1.076 26 L CA 1.532 56.427 54.840 0.091 0.000 0.749 26 L CB -0.630 41.413 42.059 -0.026 0.000 0.893 26 L HN 0.348 nan 8.230 nan 0.000 0.432 27 E N 0.081 120.313 120.200 0.053 0.000 2.110 27 E HA -0.201 4.150 4.350 0.001 0.000 0.193 27 E C 2.218 178.788 176.600 -0.051 0.000 0.988 27 E CA 1.066 57.464 56.400 -0.004 0.000 0.804 27 E CB -0.153 29.539 29.700 -0.013 0.000 0.745 27 E HN 0.503 nan 8.360 nan 0.000 0.458 28 A N 0.676 123.484 122.820 -0.021 0.000 2.121 28 A HA -0.063 4.258 4.320 0.001 0.000 0.218 28 A C 1.930 179.495 177.584 -0.032 0.000 1.154 28 A CA 0.678 52.698 52.037 -0.028 0.000 0.679 28 A CB -0.251 18.745 19.000 -0.007 0.000 0.795 28 A HN 0.140 nan 8.150 nan 0.000 0.458 29 L N -1.657 119.554 121.223 -0.020 0.000 2.591 29 L HA 0.218 4.558 4.340 0.001 0.000 0.228 29 L C 1.621 178.352 176.870 -0.231 0.000 1.133 29 L CA 0.608 55.429 54.840 -0.032 0.000 0.880 29 L CB 0.031 42.150 42.059 0.099 0.000 1.033 29 L HN 0.547 nan 8.230 nan 0.000 0.450 30 G N -1.216 107.355 108.800 -0.382 0.000 2.163 30 G HA2 -0.190 3.771 3.960 0.001 0.000 0.213 30 G HA3 -0.190 3.771 3.960 0.001 0.000 0.213 30 G C 0.176 174.523 174.900 -0.923 0.000 0.991 30 G CA -0.534 44.064 45.100 -0.836 0.000 0.653 30 G HN 0.339 nan 8.290 nan 0.000 0.518 31 H N 0.241 119.209 119.070 -0.169 0.000 2.547 31 H HA 0.471 5.028 4.556 0.001 0.000 0.362 31 H C 0.465 175.749 175.328 -0.072 0.000 1.181 31 H CA 0.263 56.305 56.048 -0.010 0.000 1.376 31 H CB 1.237 31.169 29.762 0.283 0.000 1.488 31 H HN 0.334 nan 8.280 nan 0.000 0.583 32 K N 1.176 121.618 120.400 0.070 0.000 2.172 32 K HA 0.429 4.749 4.320 0.001 0.000 0.276 32 K C -1.290 175.326 176.600 0.026 0.000 1.013 32 K CA -0.524 55.704 56.287 -0.098 0.000 0.913 32 K CB 0.740 33.020 32.500 -0.366 0.000 1.055 32 K HN 0.246 nan 8.250 nan 0.000 0.461 33 V N 2.974 122.892 119.914 0.007 0.000 2.638 33 V HA 0.306 4.427 4.120 0.001 0.000 0.306 33 V C -0.817 175.301 176.094 0.039 0.000 1.052 33 V CA -0.838 61.514 62.300 0.088 0.000 0.885 33 V CB 2.103 33.952 31.823 0.045 0.000 0.999 33 V HN 0.873 nan 8.190 nan 0.000 0.424 34 T N 3.935 118.523 114.554 0.057 0.000 2.792 34 T HA 0.710 5.061 4.350 0.001 0.000 0.280 34 T C -0.137 174.436 174.700 -0.213 0.000 0.990 34 T CA -0.296 61.758 62.100 -0.076 0.000 0.960 34 T CB 1.535 70.291 68.868 -0.186 0.000 0.939 34 T HN 0.925 nan 8.240 nan 0.000 0.439 35 A N 4.555 127.284 122.820 -0.151 0.000 2.293 35 A HA 0.714 5.034 4.320 0.001 0.000 0.312 35 A C -0.333 177.225 177.584 -0.043 0.000 1.309 35 A CA -0.628 51.331 52.037 -0.130 0.000 0.839 35 A CB 0.243 19.238 19.000 -0.008 0.000 1.155 35 A HN 0.829 nan 8.150 nan 0.000 0.501 36 L N 1.715 122.894 121.223 -0.074 0.000 2.357 36 L HA 0.368 4.709 4.340 0.001 0.000 0.273 36 L C -0.430 176.529 176.870 0.150 0.000 1.080 36 L CA -0.891 53.933 54.840 -0.027 0.000 0.803 36 L CB 1.220 43.193 42.059 -0.143 0.000 1.174 36 L HN 0.550 nan 8.230 nan 0.000 0.443 37 D N 2.766 123.260 120.400 0.157 0.000 2.249 37 D HA 0.383 5.023 4.640 0.001 0.000 0.246 37 D C 0.103 176.543 176.300 0.234 0.000 1.114 37 D CA -0.192 53.965 54.000 0.260 0.000 0.854 37 D CB 1.596 42.499 40.800 0.172 0.000 1.132 37 D HN 0.225 nan 8.370 nan 0.000 0.461 38 L N 1.089 122.538 121.223 0.378 0.000 2.475 38 L HA 0.313 4.654 4.340 0.001 0.000 0.250 38 L C 1.118 178.087 176.870 0.165 0.000 1.224 38 L CA -0.818 54.053 54.840 0.052 0.000 0.821 38 L CB 0.207 42.030 42.059 -0.393 0.000 1.141 38 L HN 0.333 nan 8.230 nan 0.000 0.494 39 A N 1.134 124.021 122.820 0.113 0.000 2.565 39 A HA 0.321 4.642 4.320 0.001 0.000 0.237 39 A C 1.074 178.851 177.584 0.322 0.000 1.053 39 A CA 0.357 52.524 52.037 0.217 0.000 0.755 39 A CB -0.370 18.761 19.000 0.217 0.000 0.980 39 A HN 1.373 nan 8.150 nan 0.000 0.506 40 A N 2.123 125.075 122.820 0.219 0.000 2.798 40 A HA -0.070 4.251 4.320 0.001 0.000 0.282 40 A C 0.633 178.346 177.584 0.214 0.000 1.464 40 A CA 1.251 53.401 52.037 0.188 0.000 0.844 40 A CB -2.312 16.790 19.000 0.170 0.000 1.006 40 A HN 1.643 nan 8.150 nan 0.000 0.577 41 S N -1.771 114.072 115.700 0.238 0.000 2.568 41 S HA 0.815 5.286 4.470 0.001 0.000 0.293 41 S C 1.147 175.833 174.600 0.143 0.000 1.089 41 S CA 0.226 58.558 58.200 0.219 0.000 0.945 41 S CB 1.778 65.194 63.200 0.359 0.000 1.077 41 S HN 2.372 nan 8.310 nan 0.000 0.485 42 G N 0.992 109.872 108.800 0.133 0.000 2.596 42 G HA2 -0.298 3.662 3.960 0.001 0.000 0.304 42 G HA3 -0.298 3.662 3.960 0.001 0.000 0.304 42 G C 0.670 175.644 174.900 0.123 0.000 1.189 42 G CA 0.570 45.788 45.100 0.196 0.000 0.986 42 G HN 1.755 nan 8.290 nan 0.000 0.548 43 V N -0.954 119.025 119.914 0.107 0.000 3.249 43 V HA 0.442 4.562 4.120 0.001 0.000 0.338 43 V C 0.584 176.717 176.094 0.066 0.000 1.363 43 V CA 0.710 63.049 62.300 0.064 0.000 1.205 43 V CB 0.296 32.147 31.823 0.046 0.000 1.164 43 V HN 0.710 nan 8.190 nan 0.000 0.458 44 D N 1.930 122.381 120.400 0.086 0.000 2.389 44 D HA 0.178 4.819 4.640 0.001 0.000 0.247 44 D C -1.493 174.847 176.300 0.067 0.000 1.128 44 D CA -1.309 52.741 54.000 0.083 0.000 0.884 44 D CB 2.402 43.267 40.800 0.109 0.000 1.194 44 D HN 0.126 nan 8.370 nan 0.000 0.441 45 P HA -0.092 nan 4.420 nan 0.000 0.215 45 P C 0.216 177.541 177.300 0.043 0.000 1.153 45 P CA 0.978 64.102 63.100 0.040 0.000 0.853 45 P CB 0.189 31.910 31.700 0.036 0.000 0.788 46 R N 0.183 120.718 120.500 0.058 0.000 2.734 46 R HA 0.109 4.450 4.340 0.001 0.000 0.266 46 R C 0.635 176.964 176.300 0.049 0.000 1.044 46 R CA 0.083 56.216 56.100 0.056 0.000 1.128 46 R CB 0.056 30.403 30.300 0.079 0.000 1.010 46 R HN 0.164 nan 8.270 nan 0.000 0.461 47 Q N 1.370 121.184 119.800 0.023 0.000 2.215 47 Q HA 0.095 4.436 4.340 0.001 0.000 0.256 47 Q C 0.947 176.943 176.000 -0.006 0.000 0.972 47 Q CA -0.456 55.346 55.803 -0.001 0.000 0.889 47 Q CB 1.318 30.030 28.738 -0.042 0.000 1.281 47 Q HN 0.512 nan 8.270 nan 0.000 0.456 48 I N 1.574 122.135 120.570 -0.015 0.000 2.423 48 I HA -0.263 3.908 4.170 0.001 0.000 0.254 48 I C 1.209 177.182 176.117 -0.240 0.000 1.151 48 I CA 1.539 62.832 61.300 -0.011 0.000 1.421 48 I CB 0.129 38.152 38.000 0.037 0.000 1.079 48 I HN 0.618 nan 8.210 nan 0.000 0.431 49 E N 0.326 120.241 120.200 -0.475 0.000 2.409 49 E HA -0.174 4.177 4.350 0.001 0.000 0.198 49 E C 1.750 178.202 176.600 -0.247 0.000 1.024 49 E CA 0.788 56.663 56.400 -0.876 0.000 0.861 49 E CB -0.180 29.207 29.700 -0.522 0.000 0.788 49 E HN 0.590 nan 8.360 nan 0.000 0.521 50 E N -0.053 120.104 120.200 -0.073 0.000 2.481 50 E HA -0.000 4.350 4.350 0.001 0.000 0.195 50 E C -0.084 176.594 176.600 0.131 0.000 1.047 50 E CA 0.133 56.562 56.400 0.049 0.000 0.867 50 E CB 0.403 30.129 29.700 0.044 0.000 0.858 50 E HN 0.156 nan 8.360 nan 0.000 0.513 51 I N 0.530 121.222 120.570 0.204 0.000 2.354 51 I HA 0.174 4.344 4.170 0.001 0.000 0.292 51 I C 1.176 177.532 176.117 0.398 0.000 0.989 51 I CA -0.173 61.285 61.300 0.263 0.000 1.188 51 I CB 1.240 39.429 38.000 0.314 0.000 1.342 51 I HN -0.080 nan 8.210 nan 0.000 0.457 52 G N 4.043 112.953 108.800 0.184 0.000 3.020 52 G HA2 0.232 4.193 3.960 0.001 0.000 0.217 52 G HA3 0.232 4.193 3.960 0.001 0.000 0.217 52 G C 0.307 175.199 174.900 -0.015 0.000 1.144 52 G CA 0.399 45.606 45.100 0.178 0.000 0.760 52 G HN 0.661 nan 8.290 nan 0.000 0.548 53 S N -2.061 113.359 115.700 -0.467 0.000 2.595 53 S HA 0.416 4.887 4.470 0.001 0.000 0.270 53 S C 0.057 174.074 174.600 -0.971 0.000 1.145 53 S CA -0.616 57.212 58.200 -0.620 0.000 0.825 53 S CB 0.550 63.657 63.200 -0.154 0.000 1.107 53 S HN -0.114 nan 8.310 nan 0.000 0.461 54 F N 1.547 121.139 119.950 -0.595 0.000 2.216 54 F HA 0.004 4.532 4.527 0.001 0.000 0.300 54 F C 1.694 177.499 175.800 0.008 0.000 1.085 54 F CA 2.042 59.966 58.000 -0.125 0.000 1.326 54 F CB -0.366 38.737 39.000 0.173 0.000 1.027 54 F HN 0.768 nan 8.300 nan 0.000 0.497 55 D N -0.533 119.959 120.400 0.153 0.000 2.097 55 D HA -0.211 4.429 4.640 0.001 0.000 0.195 55 D C 2.131 178.466 176.300 0.057 0.000 0.989 55 D CA 1.524 55.598 54.000 0.123 0.000 0.827 55 D CB -0.234 40.623 40.800 0.094 0.000 0.966 55 D HN 0.377 nan 8.370 nan 0.000 0.456 56 E N -0.747 119.446 120.200 -0.012 0.000 2.072 56 E HA -0.235 4.115 4.350 0.001 0.000 0.191 56 E C 1.876 178.498 176.600 0.037 0.000 0.985 56 E CA 0.524 56.927 56.400 0.004 0.000 0.801 56 E CB -0.153 29.537 29.700 -0.017 0.000 0.750 56 E HN 0.331 nan 8.360 nan 0.000 0.452 57 Y N 1.283 121.482 120.300 -0.168 0.000 2.193 57 Y HA -0.205 4.346 4.550 0.002 0.000 0.285 57 Y C 2.018 177.903 175.900 -0.025 0.000 1.166 57 Y CA 1.893 59.925 58.100 -0.113 0.000 1.181 57 Y CB -0.402 37.888 38.460 -0.283 0.000 0.976 57 Y HN -0.014 nan 8.280 nan 0.000 0.520 58 S N 0.693 116.322 115.700 -0.118 0.000 2.607 58 S HA -0.095 4.376 4.470 0.001 0.000 0.224 58 S C 1.784 176.352 174.600 -0.052 0.000 0.969 58 S CA 0.532 58.647 58.200 -0.141 0.000 0.927 58 S CB -0.304 62.912 63.200 0.026 0.000 0.772 58 S HN 0.550 nan 8.310 nan 0.000 0.533 59 E N 2.526 122.720 120.200 -0.010 0.000 2.065 59 E HA -0.186 4.164 4.350 0.001 0.000 0.201 59 E C -1.159 175.460 176.600 0.031 0.000 1.016 59 E CA 1.847 58.267 56.400 0.033 0.000 0.818 59 E CB -1.221 28.508 29.700 0.048 0.000 0.749 59 E HN 0.322 nan 8.360 nan 0.000 0.453 60 P HA -0.137 nan 4.420 nan 0.000 0.218 60 P C 1.686 179.006 177.300 0.034 0.000 1.148 60 P CA 0.993 64.110 63.100 0.028 0.000 0.822 60 P CB -0.197 31.512 31.700 0.016 0.000 0.784 61 L N -0.973 120.243 121.223 -0.011 0.000 2.027 61 L HA -0.099 4.242 4.340 0.001 0.000 0.206 61 L C 2.129 179.039 176.870 0.067 0.000 1.074 61 L CA 1.741 56.582 54.840 0.002 0.000 0.745 61 L CB -1.386 40.640 42.059 -0.055 0.000 0.898 61 L HN -0.130 nan 8.230 nan 0.000 0.433 62 L N -1.072 120.198 121.223 0.077 0.000 2.012 62 L HA -0.221 4.120 4.340 0.001 0.000 0.210 62 L C 2.379 179.267 176.870 0.030 0.000 1.073 62 L CA 1.823 56.742 54.840 0.131 0.000 0.748 62 L CB -1.296 40.891 42.059 0.213 0.000 0.891 62 L HN 0.274 nan 8.230 nan 0.000 0.431 63 T N -0.118 114.469 114.554 0.055 0.000 2.720 63 T HA -0.233 4.118 4.350 0.001 0.000 0.268 63 T C 1.605 176.295 174.700 -0.016 0.000 1.037 63 T CA 1.632 63.750 62.100 0.029 0.000 1.144 63 T CB -0.376 68.527 68.868 0.059 0.000 0.864 63 T HN 0.264 nan 8.240 nan 0.000 0.444 64 F N 1.638 121.524 119.950 -0.108 0.000 2.102 64 F HA -0.035 4.493 4.527 0.003 0.000 0.298 64 F C 1.904 177.576 175.800 -0.214 0.000 1.105 64 F CA 1.182 59.107 58.000 -0.124 0.000 1.239 64 F CB -0.449 38.488 39.000 -0.105 0.000 0.991 64 F HN 0.050 nan 8.300 nan 0.000 0.474 65 L N 0.201 121.254 121.223 -0.283 0.000 2.046 65 L HA -0.218 4.123 4.340 0.001 0.000 0.208 65 L C 2.526 178.913 176.870 -0.804 0.000 1.077 65 L CA 1.893 56.376 54.840 -0.595 0.000 0.747 65 L CB -0.930 40.747 42.059 -0.636 0.000 0.896 65 L HN 0.265 nan 8.230 nan 0.000 0.432 66 E N 0.624 120.368 120.200 -0.759 0.000 2.118 66 E HA -0.251 4.100 4.350 0.001 0.000 0.195 66 E C 2.040 178.486 176.600 -0.256 0.000 0.992 66 E CA 1.216 57.373 56.400 -0.405 0.000 0.804 66 E CB 0.016 29.657 29.700 -0.099 0.000 0.741 66 E HN 0.478 nan 8.360 nan 0.000 0.458 67 A N 0.616 123.252 122.820 -0.305 0.000 2.206 67 A HA 0.098 4.419 4.320 0.001 0.000 0.211 67 A C 0.882 178.286 177.584 -0.301 0.000 1.158 67 A CA -0.043 51.840 52.037 -0.257 0.000 0.761 67 A CB -0.228 18.629 19.000 -0.239 0.000 0.801 67 A HN 0.184 nan 8.150 nan 0.000 0.473 68 L N 1.623 122.613 121.223 -0.388 0.000 2.410 68 L HA 0.189 4.530 4.340 0.001 0.000 0.273 68 L C -2.172 174.602 176.870 -0.160 0.000 1.144 68 L CA -1.766 52.898 54.840 -0.293 0.000 0.863 68 L CB 0.381 42.254 42.059 -0.310 0.000 1.140 68 L HN 0.080 nan 8.230 nan 0.000 0.463 69 P HA 0.115 nan 4.420 nan 0.000 0.269 69 P C -2.455 174.820 177.300 -0.042 0.000 1.215 69 P CA -1.121 61.943 63.100 -0.060 0.000 0.780 69 P CB -0.246 31.429 31.700 -0.041 0.000 0.898 70 P HA 0.066 nan 4.420 nan 0.000 0.264 70 P C 1.028 178.324 177.300 -0.007 0.000 1.183 70 P CA 1.355 64.450 63.100 -0.009 0.000 0.763 70 P CB -0.013 31.686 31.700 -0.001 0.000 0.807 71 G N 1.647 110.445 108.800 -0.003 0.000 2.234 71 G HA2 -0.221 3.740 3.960 0.001 0.000 0.235 71 G HA3 -0.221 3.740 3.960 0.001 0.000 0.235 71 G C -0.040 174.860 174.900 -0.001 0.000 0.997 71 G CA -0.363 44.738 45.100 0.001 0.000 0.623 71 G HN 0.573 nan 8.290 nan 0.000 0.514 72 E N 1.407 121.600 120.200 -0.011 0.000 2.194 72 E HA 0.455 4.806 4.350 0.001 0.000 0.284 72 E C 0.056 176.641 176.600 -0.025 0.000 1.035 72 E CA -0.013 56.381 56.400 -0.009 0.000 0.836 72 E CB 0.812 30.506 29.700 -0.011 0.000 1.070 72 E HN 0.371 nan 8.360 nan 0.000 0.401 73 K N 1.344 121.734 120.400 -0.016 0.000 2.166 73 K HA 0.540 4.861 4.320 0.001 0.000 0.245 73 K C -0.403 176.157 176.600 -0.067 0.000 0.967 73 K CA -0.828 55.438 56.287 -0.034 0.000 0.863 73 K CB 1.815 34.306 32.500 -0.016 0.000 1.107 73 K HN 0.303 nan 8.250 nan 0.000 0.436 74 V N -1.496 118.353 119.914 -0.107 0.000 3.040 74 V HA 0.598 4.719 4.120 0.001 0.000 0.312 74 V C -0.639 175.355 176.094 -0.166 0.000 1.115 74 V CA -1.094 61.096 62.300 -0.182 0.000 0.998 74 V CB 1.578 33.244 31.823 -0.262 0.000 1.042 74 V HN 0.633 nan 8.190 nan 0.000 0.433 75 I N 3.130 123.557 120.570 -0.238 0.000 2.330 75 I HA 0.393 4.563 4.170 0.001 0.000 0.289 75 I C -0.313 175.740 176.117 -0.107 0.000 1.001 75 I CA -0.385 60.812 61.300 -0.172 0.000 1.193 75 I CB 1.369 39.226 38.000 -0.239 0.000 1.345 75 I HN 0.459 nan 8.210 nan 0.000 0.461 76 L N 7.030 128.184 121.223 -0.115 0.000 2.349 76 L HA 0.432 4.772 4.340 0.001 0.000 0.275 76 L C -0.415 176.346 176.870 -0.181 0.000 1.115 76 L CA -0.618 54.128 54.840 -0.156 0.000 0.820 76 L CB 1.117 43.079 42.059 -0.162 0.000 1.135 76 L HN 0.296 nan 8.230 nan 0.000 0.445 77 V N 2.020 121.792 119.914 -0.237 0.000 2.443 77 V HA 0.579 4.699 4.120 0.001 0.000 0.293 77 V C 0.326 176.268 176.094 -0.253 0.000 1.021 77 V CA -0.510 61.630 62.300 -0.267 0.000 0.848 77 V CB 1.540 33.149 31.823 -0.356 0.000 0.998 77 V HN 0.886 nan 8.190 nan 0.000 0.424 78 G N 3.571 112.269 108.800 -0.169 0.000 2.470 78 G HA2 0.709 4.670 3.960 0.001 0.000 0.320 78 G HA3 0.709 4.670 3.960 0.001 0.000 0.320 78 G C -0.662 174.298 174.900 0.099 0.000 1.245 78 G CA -0.537 44.547 45.100 -0.028 0.000 0.935 78 G HN 0.810 nan 8.290 nan 0.000 0.476 79 E N 1.735 122.023 120.200 0.147 0.000 2.231 79 E HA 0.619 4.970 4.350 0.001 0.000 0.277 79 E C 0.807 177.427 176.600 0.033 0.000 0.999 79 E CA -0.066 56.353 56.400 0.033 0.000 0.827 79 E CB 1.807 31.353 29.700 -0.257 0.000 1.101 79 E HN 0.557 nan 8.360 nan 0.000 0.393 80 S N 1.848 117.536 115.700 -0.020 0.000 4.138 80 S HA -0.369 4.102 4.470 0.001 0.000 0.574 80 S C 1.198 176.009 174.600 0.351 0.000 1.895 80 S CA 1.401 59.589 58.200 -0.019 0.000 4.239 80 S CB -1.599 61.512 63.200 -0.149 0.000 0.264 80 S HN 0.857 nan 8.310 nan 0.000 0.489 81 C N 2.889 122.424 119.300 0.392 0.000 2.522 81 C HA 0.303 4.764 4.460 0.001 0.000 0.271 81 C C 2.707 177.966 174.990 0.449 0.000 1.425 81 C CA 0.416 59.731 59.018 0.495 0.000 1.751 81 C CB -1.992 26.111 27.740 0.605 0.000 1.775 81 C HN 0.902 nan 8.230 nan 0.000 0.557 82 G N 1.285 110.284 108.800 0.331 0.000 2.485 82 G HA2 -0.101 3.860 3.960 0.001 0.000 0.221 82 G HA3 -0.101 3.860 3.960 0.001 0.000 0.221 82 G C 1.739 176.749 174.900 0.183 0.000 1.115 82 G CA 1.123 46.359 45.100 0.227 0.000 0.751 82 G HN 0.564 nan 8.290 nan 0.000 0.567 83 G N 0.749 109.712 108.800 0.272 0.000 2.450 83 G HA2 -0.143 3.818 3.960 0.001 0.000 0.220 83 G HA3 -0.143 3.818 3.960 0.001 0.000 0.220 83 G C 1.743 176.737 174.900 0.157 0.000 1.130 83 G CA 0.700 46.011 45.100 0.352 0.000 0.760 83 G HN 0.458 nan 8.290 nan 0.000 0.557 84 L N 0.132 121.399 121.223 0.074 0.000 2.056 84 L HA -0.041 4.299 4.340 0.001 0.000 0.207 84 L C 2.674 179.509 176.870 -0.058 0.000 1.078 84 L CA 1.174 55.921 54.840 -0.155 0.000 0.749 84 L CB -0.381 41.335 42.059 -0.571 0.000 0.901 84 L HN 0.193 nan 8.230 nan 0.000 0.433 85 N N 0.036 118.834 118.700 0.163 0.000 2.166 85 N HA -0.151 4.590 4.740 0.001 0.000 0.186 85 N C 1.844 177.355 175.510 0.001 0.000 1.019 85 N CA 1.093 54.230 53.050 0.146 0.000 0.856 85 N CB -0.142 38.402 38.487 0.095 0.000 0.993 85 N HN 0.246 nan 8.380 nan 0.000 0.426 86 I N 0.844 121.387 120.570 -0.045 0.000 2.163 86 I HA -0.294 3.877 4.170 0.001 0.000 0.243 86 I C 2.398 178.444 176.117 -0.119 0.000 1.085 86 I CA 1.055 62.313 61.300 -0.070 0.000 1.347 86 I CB -0.393 37.540 38.000 -0.112 0.000 1.044 86 I HN 0.194 nan 8.210 nan 0.000 0.408 87 A N 0.982 123.541 122.820 -0.435 0.000 1.883 87 A HA -0.194 4.127 4.320 0.001 0.000 0.217 87 A C 2.289 179.530 177.584 -0.571 0.000 1.186 87 A CA 1.609 52.975 52.037 -1.119 0.000 0.624 87 A CB -0.860 16.681 19.000 -2.431 0.000 0.822 87 A HN 0.386 nan 8.150 nan 0.000 0.444 88 I N -0.325 120.090 120.570 -0.259 0.000 2.179 88 I HA -0.290 3.881 4.170 0.001 0.000 0.242 88 I C 2.984 179.157 176.117 0.094 0.000 1.088 88 I CA 1.138 62.494 61.300 0.093 0.000 1.357 88 I CB -0.328 37.787 38.000 0.192 0.000 1.051 88 I HN 0.363 nan 8.210 nan 0.000 0.409 89 A N 0.620 123.485 122.820 0.074 0.000 1.902 89 A HA -0.142 4.178 4.320 0.001 0.000 0.217 89 A C 2.516 180.199 177.584 0.164 0.000 1.181 89 A CA 1.769 53.895 52.037 0.149 0.000 0.623 89 A CB -0.875 18.194 19.000 0.115 0.000 0.818 89 A HN 0.430 nan 8.150 nan 0.000 0.443 90 A N -0.415 122.481 122.820 0.127 0.000 2.019 90 A HA -0.149 4.172 4.320 0.001 0.000 0.219 90 A C 1.612 179.283 177.584 0.145 0.000 1.164 90 A CA 1.825 53.958 52.037 0.161 0.000 0.644 90 A CB -0.476 18.674 19.000 0.249 0.000 0.805 90 A HN 0.413 nan 8.150 nan 0.000 0.449 91 D N -1.259 119.224 120.400 0.138 0.000 2.363 91 D HA 0.004 4.645 4.640 0.001 0.000 0.220 91 D C 1.710 178.022 176.300 0.020 0.000 0.994 91 D CA 0.856 54.931 54.000 0.124 0.000 0.890 91 D CB 0.136 41.057 40.800 0.201 0.000 0.906 91 D HN 0.589 nan 8.370 nan 0.000 0.530 92 K N -1.445 118.925 120.400 -0.050 0.000 2.350 92 K HA 0.051 4.372 4.320 0.001 0.000 0.196 92 K C -0.221 176.024 176.600 -0.591 0.000 1.084 92 K CA 0.284 56.366 56.287 -0.342 0.000 0.967 92 K CB 0.746 33.002 32.500 -0.407 0.000 0.950 92 K HN -0.060 nan 8.250 nan 0.000 0.512 96 K N 1.144 121.586 120.400 0.071 0.000 2.404 96 K HA 0.398 4.719 4.320 0.001 0.000 0.194 96 K C 0.472 177.074 176.600 0.003 0.000 1.023 96 K CA 0.270 56.574 56.287 0.029 0.000 1.094 96 K CB 0.720 33.230 32.500 0.018 0.000 0.841 96 K HN 0.148 nan 8.250 nan 0.000 0.523 97 I N 0.848 121.430 120.570 0.020 0.000 2.354 97 I HA 0.130 4.301 4.170 0.001 0.000 0.286 97 I C 0.931 177.043 176.117 -0.009 0.000 1.007 97 I CA -0.402 60.897 61.300 -0.002 0.000 1.167 97 I CB 1.751 39.764 38.000 0.021 0.000 1.320 97 I HN -0.031 nan 8.210 nan 0.000 0.458 98 A N 5.278 128.083 122.820 -0.025 0.000 1.930 98 A HA 0.466 4.787 4.320 0.001 0.000 0.217 98 A C 1.055 178.625 177.584 -0.024 0.000 1.175 98 A CA 1.423 53.457 52.037 -0.004 0.000 0.627 98 A CB 0.043 19.042 19.000 -0.001 0.000 0.815 98 A HN 0.798 nan 8.150 nan 0.000 0.443 99 A N -2.898 119.884 122.820 -0.064 0.000 2.586 99 A HA 0.670 4.991 4.320 0.001 0.000 0.291 99 A C -0.845 176.681 177.584 -0.097 0.000 1.062 99 A CA 0.012 51.973 52.037 -0.127 0.000 0.666 99 A CB 0.010 18.871 19.000 -0.232 0.000 1.281 99 A HN 1.619 nan 8.150 nan 0.000 0.421 100 A N 0.238 123.000 122.820 -0.096 0.000 2.343 100 A HA 0.706 5.027 4.320 0.001 0.000 0.316 100 A C -0.948 176.542 177.584 -0.158 0.000 1.104 100 A CA -0.477 51.462 52.037 -0.165 0.000 0.768 100 A CB 1.200 20.083 19.000 -0.195 0.000 1.213 100 A HN 1.578 nan 8.150 nan 0.000 0.456 101 V N 2.555 122.338 119.914 -0.219 0.000 2.398 101 V HA 0.440 4.560 4.120 0.001 0.000 0.286 101 V C -1.004 174.947 176.094 -0.237 0.000 1.026 101 V CA -0.255 62.002 62.300 -0.072 0.000 0.868 101 V CB 0.741 32.567 31.823 0.005 0.000 0.982 101 V HN 0.685 nan 8.190 nan 0.000 0.443 102 F N 3.798 123.784 119.950 0.060 0.000 2.405 102 F HA 0.424 4.952 4.527 0.001 0.000 0.355 102 F C 0.480 176.253 175.800 -0.045 0.000 1.121 102 F CA -0.344 57.667 58.000 0.019 0.000 1.112 102 F CB 0.778 39.786 39.000 0.012 0.000 1.126 102 F HN 0.518 nan 8.300 nan 0.000 0.481 103 H N 5.422 124.502 119.070 0.016 0.000 2.718 103 H HA 0.217 4.774 4.556 0.001 0.000 0.295 103 H C -0.165 175.096 175.328 -0.112 0.000 1.051 103 H CA -0.524 55.499 56.048 -0.043 0.000 1.260 103 H CB 0.255 30.027 29.762 0.017 0.000 1.403 103 H HN 0.652 nan 8.280 nan 0.000 0.488 104 N N 2.663 121.284 118.700 -0.132 0.000 2.689 104 N HA -0.230 4.511 4.740 0.001 0.000 0.263 104 N C -0.653 174.900 175.510 0.072 0.000 0.987 104 N CA 1.159 54.187 53.050 -0.037 0.000 0.782 104 N CB -0.703 37.635 38.487 -0.250 0.000 0.903 104 N HN 0.566 nan 8.380 nan 0.000 0.547 105 S N -0.977 114.863 115.700 0.233 0.000 2.568 105 S HA 0.635 5.106 4.470 0.001 0.000 0.302 105 S C 0.480 175.494 174.600 0.690 0.000 1.082 105 S CA -0.576 57.895 58.200 0.451 0.000 1.009 105 S CB 1.729 65.187 63.200 0.430 0.000 1.069 105 S HN 0.318 nan 8.310 nan 0.000 0.500 106 V N 2.601 122.984 119.914 0.783 0.000 2.928 106 V HA 0.389 4.510 4.120 0.001 0.000 0.307 106 V C -0.208 176.140 176.094 0.424 0.000 1.105 106 V CA -0.121 62.531 62.300 0.586 0.000 1.223 106 V CB 0.224 32.342 31.823 0.491 0.000 0.930 106 V HN 0.728 nan 8.190 nan 0.000 0.499 107 L N 6.584 127.956 121.223 0.250 0.000 2.433 107 L HA 0.674 5.015 4.340 0.001 0.000 0.256 107 L C -2.438 174.503 176.870 0.118 0.000 1.063 107 L CA -1.800 53.059 54.840 0.032 0.000 0.922 107 L CB 0.904 42.914 42.059 -0.080 0.000 1.238 107 L HN 0.585 nan 8.230 nan 0.000 0.466 108 P HA 0.255 nan 4.420 nan 0.000 0.271 108 P C -1.220 176.130 177.300 0.084 0.000 1.233 108 P CA -0.026 63.142 63.100 0.113 0.000 0.789 108 P CB 0.621 32.277 31.700 -0.075 0.000 0.951 109 D N -2.057 118.320 120.400 -0.039 0.000 2.758 109 D HA 0.324 4.965 4.640 0.001 0.000 0.262 109 D C 0.312 176.531 176.300 -0.135 0.000 1.113 109 D CA -0.418 53.287 54.000 -0.491 0.000 1.114 109 D CB -0.271 40.093 40.800 -0.727 0.000 1.363 109 D HN 0.342 nan 8.370 nan 0.000 0.617 110 T N -4.110 110.300 114.554 -0.240 0.000 3.003 110 T HA 0.197 4.548 4.350 0.001 0.000 0.261 110 T C 0.720 175.411 174.700 -0.015 0.000 1.003 110 T CA -0.171 61.939 62.100 0.016 0.000 0.917 110 T CB 0.140 69.068 68.868 0.099 0.000 1.084 110 T HN 0.274 nan 8.240 nan 0.000 0.522 111 E N 0.955 121.030 120.200 -0.208 0.000 2.340 111 E HA 0.160 4.511 4.350 0.001 0.000 0.194 111 E C -0.168 176.123 176.600 -0.515 0.000 0.996 111 E CA 0.562 56.772 56.400 -0.317 0.000 0.869 111 E CB 0.311 29.730 29.700 -0.469 0.000 0.835 111 E HN 0.724 nan 8.360 nan 0.000 0.493 112 H N -1.392 117.400 119.070 -0.464 0.000 2.834 112 H HA 0.257 4.814 4.556 0.001 0.000 0.369 112 H C 0.186 174.790 175.328 -1.206 0.000 1.174 112 H CA -1.035 54.589 56.048 -0.707 0.000 1.165 112 H CB 1.046 30.166 29.762 -1.070 0.000 1.820 112 H HN 0.064 nan 8.280 nan 0.000 0.558 113 C N 1.086 119.859 119.300 -0.879 0.000 2.741 113 C HA 0.100 4.560 4.460 0.001 0.000 0.403 113 C C -1.144 173.563 174.990 -0.471 0.000 1.282 113 C CA -0.978 57.483 59.018 -0.928 0.000 2.053 113 C CB 0.482 28.090 27.740 -0.219 0.000 2.731 113 C HN 0.673 nan 8.230 nan 0.000 0.680 114 P HA -0.105 nan 4.420 nan 0.000 0.221 114 P C 1.642 178.930 177.300 -0.020 0.000 1.145 114 P CA 2.320 65.263 63.100 -0.262 0.000 0.795 114 P CB -0.142 31.248 31.700 -0.516 0.000 0.775 115 S N -2.879 112.818 115.700 -0.004 0.000 2.562 115 S HA -0.111 4.359 4.470 0.001 0.000 0.221 115 S C 1.844 176.510 174.600 0.110 0.000 0.975 115 S CA -0.163 58.071 58.200 0.055 0.000 0.918 115 S CB -1.396 61.830 63.200 0.043 0.000 0.772 115 S HN 0.065 nan 8.310 nan 0.000 0.531 116 Y N 3.533 123.831 120.300 -0.003 0.000 2.102 116 Y HA -0.254 4.297 4.550 0.001 0.000 0.280 116 Y C 2.377 178.349 175.900 0.120 0.000 1.178 116 Y CA 2.162 60.279 58.100 0.028 0.000 1.146 116 Y CB -0.633 37.826 38.460 -0.002 0.000 0.968 116 Y HN 0.270 nan 8.280 nan 0.000 0.504 117 V N -3.089 116.940 119.914 0.192 0.000 2.719 117 V HA -0.091 4.029 4.120 0.001 0.000 0.252 117 V C 1.995 178.184 176.094 0.158 0.000 1.065 117 V CA 1.394 63.845 62.300 0.251 0.000 1.086 117 V CB -1.113 30.962 31.823 0.419 0.000 0.700 117 V HN 0.227 nan 8.190 nan 0.000 0.467 118 V N 1.287 121.255 119.914 0.090 0.000 2.358 118 V HA -0.161 3.959 4.120 0.001 0.000 0.246 118 V C 2.567 178.619 176.094 -0.070 0.000 1.047 118 V CA 2.343 64.657 62.300 0.022 0.000 1.035 118 V CB -0.841 31.022 31.823 0.066 0.000 0.658 118 V HN 0.500 nan 8.190 nan 0.000 0.452 119 D N 0.210 120.563 120.400 -0.079 0.000 2.123 119 D HA -0.199 4.442 4.640 0.001 0.000 0.196 119 D C 2.143 178.308 176.300 -0.225 0.000 0.992 119 D CA 1.467 55.391 54.000 -0.126 0.000 0.833 119 D CB -0.180 40.561 40.800 -0.098 0.000 0.954 119 D HN 0.320 nan 8.370 nan 0.000 0.455 120 K N 0.761 120.960 120.400 -0.336 0.000 2.057 120 K HA -0.080 4.241 4.320 0.001 0.000 0.206 120 K C 1.970 178.309 176.600 -0.434 0.000 1.050 120 K CA 0.426 56.400 56.287 -0.522 0.000 0.935 120 K CB -0.649 31.235 32.500 -1.026 0.000 0.715 120 K HN 0.048 nan 8.250 nan 0.000 0.439 121 L N 0.333 121.264 121.223 -0.487 0.000 2.043 121 L HA -0.133 4.208 4.340 0.001 0.000 0.212 121 L C 1.857 178.532 176.870 -0.325 0.000 1.075 121 L CA 1.875 56.212 54.840 -0.838 0.000 0.752 121 L CB -0.472 41.016 42.059 -0.951 0.000 0.891 121 L HN 0.254 nan 8.230 nan 0.000 0.432 122 M N -0.996 118.509 119.600 -0.158 0.000 2.394 122 M HA -0.098 4.383 4.480 0.001 0.000 0.264 122 M C 2.083 178.351 176.300 -0.052 0.000 1.073 122 M CA 1.120 56.414 55.300 -0.009 0.000 1.111 122 M CB -0.999 31.572 32.600 -0.048 0.000 1.401 122 M HN 0.400 nan 8.290 nan 0.000 0.448 123 E N -0.114 120.003 120.200 -0.138 0.000 2.072 123 E HA -0.107 4.244 4.350 0.001 0.000 0.191 123 E C 2.124 178.656 176.600 -0.114 0.000 0.985 123 E CA 1.086 57.404 56.400 -0.136 0.000 0.801 123 E CB 0.082 29.668 29.700 -0.190 0.000 0.750 123 E HN 0.262 nan 8.360 nan 0.000 0.452 124 V N 0.241 120.074 119.914 -0.134 0.000 2.591 124 V HA -0.111 4.010 4.120 0.001 0.000 0.249 124 V C 0.645 176.753 176.094 0.023 0.000 1.053 124 V CA 0.964 63.221 62.300 -0.073 0.000 1.068 124 V CB -0.034 31.732 31.823 -0.094 0.000 0.689 124 V HN 0.131 nan 8.190 nan 0.000 0.462 125 F N 2.257 122.129 119.950 -0.130 0.000 2.660 125 F HA 0.467 4.995 4.527 0.001 0.000 0.352 125 F C -1.894 173.962 175.800 0.093 0.000 1.257 125 F CA -2.222 55.731 58.000 -0.079 0.000 1.200 125 F CB 1.587 40.470 39.000 -0.195 0.000 1.473 125 F HN 0.002 nan 8.300 nan 0.000 0.561 126 P HA -0.018 nan 4.420 nan 0.000 0.235 126 P C -0.127 177.216 177.300 0.072 0.000 1.177 126 P CA 0.726 63.836 63.100 0.016 0.000 0.785 126 P CB 0.363 32.026 31.700 -0.062 0.000 0.885 127 D N -0.404 119.872 120.400 -0.207 0.000 2.454 127 D HA 0.111 4.752 4.640 0.001 0.000 0.225 127 D C -0.527 175.760 176.300 -0.023 0.000 1.081 127 D CA -0.619 53.321 54.000 -0.100 0.000 0.864 127 D CB 0.039 40.714 40.800 -0.208 0.000 1.040 127 D HN -0.123 nan 8.370 nan 0.000 0.517 128 W N 4.529 125.846 121.300 0.028 0.000 3.305 128 W HA 0.251 4.911 4.660 0.001 0.000 0.392 128 W C 1.371 177.982 176.519 0.153 0.000 1.121 128 W CA -0.510 56.959 57.345 0.207 0.000 1.909 128 W CB -0.322 29.310 29.460 0.287 0.000 1.065 128 W HN 0.441 nan 8.180 nan 0.000 0.714 129 K N 0.149 120.692 120.400 0.238 0.000 2.075 129 K HA -0.303 4.018 4.320 0.001 0.000 0.144 129 K C 0.746 177.439 176.600 0.156 0.000 1.038 129 K CA 2.090 58.470 56.287 0.155 0.000 0.321 129 K CB -1.527 31.057 32.500 0.140 0.000 0.709 129 K HN 0.175 nan 8.250 nan 0.000 0.762 130 D N 1.488 121.968 120.400 0.134 0.000 2.325 130 D HA 0.041 4.681 4.640 0.001 0.000 0.225 130 D C -0.077 176.256 176.300 0.054 0.000 1.096 130 D CA 0.274 54.325 54.000 0.085 0.000 0.844 130 D CB -0.295 40.542 40.800 0.063 0.000 0.925 130 D HN 0.242 nan 8.370 nan 0.000 0.513 131 T N 1.386 115.998 114.554 0.097 0.000 2.928 131 T HA 0.256 4.606 4.350 0.001 0.000 0.305 131 T C 0.567 175.135 174.700 -0.221 0.000 1.035 131 T CA 0.235 62.321 62.100 -0.024 0.000 1.145 131 T CB 0.770 69.692 68.868 0.090 0.000 0.963 131 T HN 0.364 nan 8.240 nan 0.000 0.545 132 T N 1.179 115.551 114.554 -0.304 0.000 2.925 132 T HA 0.696 5.047 4.350 0.001 0.000 0.285 132 T C -1.078 173.358 174.700 -0.439 0.000 1.021 132 T CA -0.827 61.133 62.100 -0.234 0.000 1.042 132 T CB 0.861 69.691 68.868 -0.064 0.000 1.037 132 T HN 0.459 nan 8.240 nan 0.000 0.481 133 Y N 0.714 121.062 120.300 0.081 0.000 2.536 133 Y HA 0.725 5.276 4.550 0.001 0.000 0.347 133 Y C -0.400 175.592 175.900 0.154 0.000 1.000 133 Y CA -1.426 56.687 58.100 0.021 0.000 1.051 133 Y CB 1.967 40.376 38.460 -0.086 0.000 1.259 133 Y HN 0.911 nan 8.280 nan 0.000 0.468 134 F N -1.712 118.322 119.950 0.140 0.000 2.685 134 F HA 0.877 5.405 4.527 0.001 0.000 0.315 134 F C -0.934 174.919 175.800 0.089 0.000 1.126 134 F CA -1.262 56.793 58.000 0.093 0.000 0.950 134 F CB 1.388 40.431 39.000 0.071 0.000 1.360 134 F HN 0.382 nan 8.300 nan 0.000 0.469 135 T N -0.395 114.286 114.554 0.211 0.000 2.863 135 T HA 0.770 5.121 4.350 0.001 0.000 0.285 135 T C -1.355 173.506 174.700 0.269 0.000 1.009 135 T CA -0.569 61.567 62.100 0.060 0.000 0.989 135 T CB 1.681 70.554 68.868 0.007 0.000 1.004 135 T HN 1.145 nan 8.240 nan 0.000 0.455 136 Y N -0.986 119.364 120.300 0.084 0.000 2.638 136 Y HA 0.825 5.375 4.550 0.001 0.000 0.339 136 Y C -0.780 175.162 175.900 0.070 0.000 1.084 136 Y CA -1.286 56.883 58.100 0.116 0.000 1.068 136 Y CB 1.077 39.643 38.460 0.177 0.000 1.294 136 Y HN 0.624 nan 8.280 nan 0.000 0.480 137 T N 2.397 117.074 114.554 0.206 0.000 2.797 137 T HA 0.568 4.918 4.350 0.001 0.000 0.279 137 T C -1.238 173.583 174.700 0.203 0.000 0.991 137 T CA -0.691 61.466 62.100 0.095 0.000 0.979 137 T CB 1.073 69.989 68.868 0.081 0.000 0.943 137 T HN 0.626 nan 8.240 nan 0.000 0.444 138 K N 2.239 122.721 120.400 0.138 0.000 2.535 138 K HA 0.438 4.759 4.320 0.001 0.000 0.251 138 K C -1.077 175.591 176.600 0.112 0.000 0.942 138 K CA -0.454 55.945 56.287 0.186 0.000 0.798 138 K CB 0.968 33.663 32.500 0.325 0.000 1.267 138 K HN 0.418 nan 8.250 nan 0.000 0.434 139 D N 3.480 123.938 120.400 0.096 0.000 2.708 139 D HA -0.180 4.461 4.640 0.001 0.000 0.236 139 D C 0.634 176.964 176.300 0.051 0.000 1.146 139 D CA 2.096 56.137 54.000 0.068 0.000 0.662 139 D CB -1.234 39.606 40.800 0.067 0.000 1.059 139 D HN 1.057 nan 8.370 nan 0.000 0.428 140 G N -1.318 107.510 108.800 0.048 0.000 2.189 140 G HA2 -0.362 3.599 3.960 0.001 0.000 0.267 140 G HA3 -0.362 3.599 3.960 0.001 0.000 0.267 140 G C 0.263 175.175 174.900 0.020 0.000 0.975 140 G CA 0.799 45.919 45.100 0.032 0.000 0.644 140 G HN 0.375 nan 8.290 nan 0.000 0.537 141 K N 0.747 121.157 120.400 0.017 0.000 2.259 141 K HA 0.489 4.810 4.320 0.001 0.000 0.252 141 K C -0.104 176.466 176.600 -0.050 0.000 0.936 141 K CA -0.735 55.547 56.287 -0.008 0.000 0.810 141 K CB 1.520 34.023 32.500 0.004 0.000 1.143 141 K HN 0.237 nan 8.250 nan 0.000 0.427 142 E N 2.879 123.035 120.200 -0.072 0.000 2.223 142 E HA 0.258 4.609 4.350 0.001 0.000 0.282 142 E C 0.079 176.551 176.600 -0.214 0.000 1.046 142 E CA -0.212 56.110 56.400 -0.129 0.000 0.857 142 E CB 0.767 30.414 29.700 -0.090 0.000 1.055 142 E HN 0.399 nan 8.360 nan 0.000 0.409 143 I N 1.772 122.092 120.570 -0.418 0.000 2.441 143 I HA 0.152 4.322 4.170 0.001 0.000 0.295 143 I C 0.249 176.028 176.117 -0.562 0.000 0.994 143 I CA -0.645 60.332 61.300 -0.537 0.000 1.144 143 I CB 1.789 39.301 38.000 -0.813 0.000 1.314 143 I HN 0.150 nan 8.210 nan 0.000 0.445 144 T N 4.685 118.989 114.554 -0.418 0.000 2.728 144 T HA 0.392 4.742 4.350 0.001 0.000 0.296 144 T C 0.375 174.778 174.700 -0.495 0.000 0.940 144 T CA -0.500 61.366 62.100 -0.390 0.000 1.013 144 T CB 0.938 69.635 68.868 -0.284 0.000 0.912 144 T HN 0.794 nan 8.240 nan 0.000 0.484 145 G N 2.560 110.891 108.800 -0.782 0.000 2.437 145 G HA2 0.756 4.717 3.960 0.001 0.000 0.319 145 G HA3 0.756 4.717 3.960 0.001 0.000 0.319 145 G C -0.780 173.609 174.900 -0.853 0.000 1.158 145 G CA -0.859 43.600 45.100 -1.067 0.000 0.899 145 G HN 0.865 nan 8.290 nan 0.000 0.502 146 L N -1.755 119.249 121.223 -0.364 0.000 2.465 146 L HA 0.884 5.224 4.340 0.001 0.000 0.257 146 L C -1.112 175.781 176.870 0.038 0.000 0.988 146 L CA -1.257 53.471 54.840 -0.187 0.000 0.827 146 L CB 2.581 44.472 42.059 -0.281 0.000 1.397 146 L HN 0.482 nan 8.230 nan 0.000 0.410 147 K N 2.762 123.158 120.400 -0.006 0.000 2.535 147 K HA 0.558 4.879 4.320 0.001 0.000 0.253 147 K C -1.134 175.474 176.600 0.014 0.000 0.953 147 K CA -0.630 55.682 56.287 0.042 0.000 0.863 147 K CB 1.534 34.051 32.500 0.028 0.000 1.111 147 K HN 0.744 nan 8.250 nan 0.000 0.431 148 L N 3.240 124.535 121.223 0.120 0.000 2.540 148 L HA 0.103 4.444 4.340 0.001 0.000 0.276 148 L C 1.124 178.105 176.870 0.185 0.000 1.212 148 L CA -0.039 54.927 54.840 0.210 0.000 0.893 148 L CB 0.300 42.543 42.059 0.307 0.000 1.138 148 L HN 0.767 nan 8.230 nan 0.000 0.491 149 G N 1.933 110.839 108.800 0.176 0.000 2.442 149 G HA2 0.133 4.093 3.960 0.001 0.000 0.249 149 G HA3 0.133 4.093 3.960 0.001 0.000 0.249 149 G C 0.583 175.677 174.900 0.324 0.000 1.263 149 G CA -0.501 44.683 45.100 0.140 0.000 0.846 149 G HN 0.496 nan 8.290 nan 0.000 0.555 150 F N 1.041 121.052 119.950 0.101 0.000 2.216 150 F HA -0.041 4.487 4.527 0.001 0.000 0.300 150 F C 2.910 178.835 175.800 0.209 0.000 1.085 150 F CA 1.331 59.422 58.000 0.153 0.000 1.326 150 F CB -0.963 38.101 39.000 0.108 0.000 1.027 150 F HN 0.381 nan 8.300 nan 0.000 0.497 151 T N 0.538 115.282 114.554 0.316 0.000 2.812 151 T HA -0.115 4.235 4.350 0.001 0.000 0.264 151 T C 2.126 176.928 174.700 0.170 0.000 1.042 151 T CA 0.754 62.970 62.100 0.192 0.000 1.140 151 T CB -0.553 68.397 68.868 0.135 0.000 0.870 151 T HN 0.102 nan 8.240 nan 0.000 0.445 152 L N 1.272 122.614 121.223 0.198 0.000 2.012 152 L HA -0.030 4.310 4.340 0.001 0.000 0.210 152 L C 2.170 179.159 176.870 0.198 0.000 1.073 152 L CA 1.628 56.578 54.840 0.183 0.000 0.748 152 L CB -0.768 41.415 42.059 0.207 0.000 0.891 152 L HN 0.240 nan 8.230 nan 0.000 0.431 153 L N -0.889 120.512 121.223 0.298 0.000 1.990 153 L HA -0.287 4.054 4.340 0.001 0.000 0.213 153 L C 2.804 179.877 176.870 0.338 0.000 1.072 153 L CA 1.849 56.933 54.840 0.407 0.000 0.755 153 L CB -0.610 41.700 42.059 0.419 0.000 0.889 153 L HN 0.304 nan 8.230 nan 0.000 0.432 154 R N 0.365 120.943 120.500 0.131 0.000 2.073 154 R HA -0.154 4.187 4.340 0.001 0.000 0.234 154 R C 2.045 178.284 176.300 -0.101 0.000 1.134 154 R CA 1.738 57.657 56.100 -0.302 0.000 0.952 154 R CB -0.184 29.814 30.300 -0.503 0.000 0.850 154 R HN 0.418 nan 8.270 nan 0.000 0.433 155 E N -1.351 118.845 120.200 -0.007 0.000 2.140 155 E HA 0.020 4.371 4.350 0.001 0.000 0.191 155 E C 1.229 177.842 176.600 0.022 0.000 0.973 155 E CA 1.114 57.518 56.400 0.006 0.000 0.829 155 E CB 0.176 29.893 29.700 0.028 0.000 0.781 155 E HN 0.417 nan 8.360 nan 0.000 0.466 156 N N -0.605 118.113 118.700 0.030 0.000 2.516 156 N HA 0.053 4.793 4.740 0.001 0.000 0.197 156 N C 1.210 176.655 175.510 -0.108 0.000 1.064 156 N CA 0.225 53.248 53.050 -0.045 0.000 0.866 156 N CB 0.391 38.823 38.487 -0.091 0.000 1.255 156 N HN -0.066 nan 8.380 nan 0.000 0.447 157 L N -0.941 120.273 121.223 -0.014 0.000 2.221 157 L HA 0.170 4.510 4.340 0.001 0.000 0.202 157 L C 0.246 177.037 176.870 -0.132 0.000 1.074 157 L CA 1.112 55.906 54.840 -0.076 0.000 0.795 157 L CB -0.178 41.916 42.059 0.058 0.000 0.960 157 L HN 0.169 nan 8.230 nan 0.000 0.458 158 Y N -0.829 119.516 120.300 0.074 0.000 2.751 158 Y HA 0.157 4.708 4.550 0.001 0.000 0.289 158 Y C 1.914 177.815 175.900 0.002 0.000 1.110 158 Y CA -0.326 57.818 58.100 0.073 0.000 1.251 158 Y CB -0.817 37.736 38.460 0.154 0.000 1.178 158 Y HN 0.017 nan 8.280 nan 0.000 0.540 159 T N 0.049 114.645 114.554 0.071 0.000 2.649 159 T HA -0.232 4.119 4.350 0.001 0.000 0.268 159 T C 1.449 176.158 174.700 0.016 0.000 1.036 159 T CA 1.637 63.750 62.100 0.022 0.000 1.157 159 T CB -0.153 68.719 68.868 0.007 0.000 0.861 159 T HN 0.382 nan 8.240 nan 0.000 0.445 160 L N 0.129 121.367 121.223 0.025 0.000 2.857 160 L HA 0.285 4.626 4.340 0.001 0.000 0.249 160 L C 0.267 177.162 176.870 0.042 0.000 1.172 160 L CA -0.620 54.231 54.840 0.019 0.000 0.980 160 L CB 0.209 42.270 42.059 0.003 0.000 1.299 160 L HN 0.250 nan 8.230 nan 0.000 0.535 161 C N 0.827 120.181 119.300 0.089 0.000 2.595 161 C HA 0.506 4.967 4.460 0.001 0.000 0.384 161 C C 1.539 176.598 174.990 0.115 0.000 1.289 161 C CA -0.806 58.295 59.018 0.137 0.000 2.372 161 C CB 0.585 28.500 27.740 0.290 0.000 2.593 161 C HN 0.518 nan 8.230 nan 0.000 0.639 162 G N 2.108 110.974 108.800 0.110 0.000 2.606 162 G HA2 0.320 4.281 3.960 0.001 0.000 0.252 162 G HA3 0.320 4.281 3.960 0.001 0.000 0.252 162 G C -1.241 173.722 174.900 0.105 0.000 1.206 162 G CA -0.476 44.675 45.100 0.084 0.000 0.861 162 G HN 0.580 nan 8.290 nan 0.000 0.561 163 P HA -0.133 nan 4.420 nan 0.000 0.219 163 P C 1.515 178.860 177.300 0.075 0.000 1.146 163 P CA 1.332 64.494 63.100 0.104 0.000 0.808 163 P CB 0.193 31.931 31.700 0.063 0.000 0.779 164 E N 0.331 120.561 120.200 0.049 0.000 2.208 164 E HA -0.160 4.191 4.350 0.001 0.000 0.193 164 E C 1.448 178.056 176.600 0.013 0.000 0.988 164 E CA 1.042 57.449 56.400 0.011 0.000 0.828 164 E CB -0.535 29.176 29.700 0.019 0.000 0.763 164 E HN 0.184 nan 8.360 nan 0.000 0.478 165 E N 0.548 120.803 120.200 0.091 0.000 2.051 165 E HA -0.119 4.232 4.350 0.001 0.000 0.189 165 E C 1.933 178.553 176.600 0.034 0.000 0.979 165 E CA 0.828 57.318 56.400 0.150 0.000 0.803 165 E CB -0.729 29.132 29.700 0.269 0.000 0.761 165 E HN 0.357 nan 8.360 nan 0.000 0.451 166 Y N 2.371 122.601 120.300 -0.116 0.000 2.207 166 Y HA -0.247 4.304 4.550 0.001 0.000 0.287 166 Y C 2.269 177.942 175.900 -0.378 0.000 1.156 166 Y CA 2.034 59.935 58.100 -0.333 0.000 1.182 166 Y CB -0.168 38.180 38.460 -0.187 0.000 0.979 166 Y HN -0.001 nan 8.280 nan 0.000 0.521 167 E N 0.306 120.271 120.200 -0.393 0.000 2.085 167 E HA -0.194 4.157 4.350 0.001 0.000 0.194 167 E C 2.189 178.474 176.600 -0.525 0.000 0.994 167 E CA 1.772 57.873 56.400 -0.498 0.000 0.801 167 E CB -0.609 28.923 29.700 -0.280 0.000 0.743 167 E HN 0.606 nan 8.360 nan 0.000 0.453 168 L N -0.234 120.736 121.223 -0.421 0.000 2.042 168 L HA -0.230 4.111 4.340 0.001 0.000 0.210 168 L C 2.474 178.883 176.870 -0.769 0.000 1.076 168 L CA 1.291 55.813 54.840 -0.530 0.000 0.749 168 L CB -0.576 41.252 42.059 -0.384 0.000 0.893 168 L HN 0.245 nan 8.230 nan 0.000 0.432 169 A N -0.125 122.305 122.820 -0.650 0.000 1.902 169 A HA -0.215 4.106 4.320 0.001 0.000 0.217 169 A C 2.311 179.515 177.584 -0.633 0.000 1.181 169 A CA 1.637 53.320 52.037 -0.590 0.000 0.623 169 A CB -0.327 18.213 19.000 -0.768 0.000 0.818 169 A HN 0.328 nan 8.150 nan 0.000 0.443 170 K N -0.987 118.893 120.400 -0.866 0.000 2.097 170 K HA -0.049 4.271 4.320 0.001 0.000 0.205 170 K C 2.060 178.338 176.600 -0.536 0.000 1.050 170 K CA 1.612 57.297 56.287 -1.002 0.000 0.938 170 K CB -0.275 31.381 32.500 -1.408 0.000 0.718 170 K HN 0.508 nan 8.250 nan 0.000 0.442 171 M N 0.234 119.526 119.600 -0.513 0.000 2.200 171 M HA -0.103 4.378 4.480 0.001 0.000 0.265 171 M C 1.839 177.913 176.300 -0.376 0.000 1.066 171 M CA 1.478 56.549 55.300 -0.383 0.000 1.127 171 M CB 0.085 32.446 32.600 -0.399 0.000 1.379 171 M HN 0.095 nan 8.290 nan 0.000 0.420 172 L N -1.273 119.617 121.223 -0.554 0.000 2.642 172 L HA 0.128 4.469 4.340 0.001 0.000 0.233 172 L C 1.041 177.743 176.870 -0.280 0.000 1.077 172 L CA -0.222 54.259 54.840 -0.599 0.000 0.879 172 L CB -0.144 41.107 42.059 -1.348 0.000 1.151 172 L HN 0.233 nan 8.230 nan 0.000 0.495 173 T N -0.007 114.429 114.554 -0.196 0.000 2.946 173 T HA 0.257 4.608 4.350 0.001 0.000 0.311 173 T C 0.143 174.859 174.700 0.027 0.000 1.063 173 T CA -0.160 61.938 62.100 -0.004 0.000 1.139 173 T CB 1.100 69.948 68.868 -0.034 0.000 0.994 173 T HN 0.172 nan 8.240 nan 0.000 0.547 174 R N 1.021 121.564 120.500 0.072 0.000 2.888 174 R HA 0.431 4.772 4.340 0.001 0.000 0.264 174 R C -0.265 176.091 176.300 0.093 0.000 1.045 174 R CA -1.334 54.806 56.100 0.067 0.000 0.962 174 R CB 1.722 32.067 30.300 0.074 0.000 1.210 174 R HN 0.809 nan 8.270 nan 0.000 0.479 175 K N 0.465 120.917 120.400 0.086 0.000 2.489 175 K HA 0.307 4.628 4.320 0.001 0.000 0.278 175 K C -0.068 176.618 176.600 0.145 0.000 1.000 175 K CA -0.087 56.296 56.287 0.159 0.000 1.012 175 K CB 0.558 33.175 32.500 0.194 0.000 0.903 175 K HN 0.688 nan 8.250 nan 0.000 0.485 176 G N 0.108 108.975 108.800 0.112 0.000 2.870 176 G HA2 0.507 4.468 3.960 0.001 0.000 0.299 176 G HA3 0.507 4.468 3.960 0.001 0.000 0.299 176 G C -1.549 173.247 174.900 -0.173 0.000 1.324 176 G CA -0.756 44.336 45.100 -0.014 0.000 0.808 176 G HN 0.614 nan 8.290 nan 0.000 0.535 177 S N -1.737 113.725 115.700 -0.397 0.000 2.537 177 S HA 0.410 4.881 4.470 0.001 0.000 0.270 177 S C 0.326 174.573 174.600 -0.589 0.000 1.142 177 S CA -0.637 57.177 58.200 -0.645 0.000 0.870 177 S CB 1.432 63.953 63.200 -1.132 0.000 1.112 177 S HN 0.495 nan 8.310 nan 0.000 0.466 178 L N 2.951 124.003 121.223 -0.284 0.000 2.492 178 L HA 0.348 4.689 4.340 0.001 0.000 0.223 178 L C 0.049 177.119 176.870 0.334 0.000 1.132 178 L CA 0.264 55.180 54.840 0.127 0.000 0.850 178 L CB -0.505 41.622 42.059 0.113 0.000 0.966 178 L HN 0.861 nan 8.230 nan 0.000 0.454 179 F N -0.035 119.980 119.950 0.108 0.000 3.048 179 F HA -0.354 4.174 4.527 0.002 0.000 0.269 179 F C 1.776 177.648 175.800 0.119 0.000 0.960 179 F CA 0.817 58.885 58.000 0.114 0.000 0.909 179 F CB -2.066 37.059 39.000 0.209 0.000 0.837 179 F HN 0.240 nan 8.300 nan 0.000 0.768 180 Q N 1.528 121.411 119.800 0.138 0.000 2.050 180 Q HA -0.261 4.080 4.340 0.001 0.000 0.202 180 Q C 2.343 178.386 176.000 0.072 0.000 0.980 180 Q CA 1.995 57.854 55.803 0.092 0.000 0.840 180 Q CB -0.053 28.686 28.738 0.002 0.000 0.898 180 Q HN 0.718 nan 8.270 nan 0.000 0.424 181 N N 0.402 119.126 118.700 0.041 0.000 2.309 181 N HA -0.156 4.585 4.740 0.001 0.000 0.182 181 N C 1.574 177.120 175.510 0.059 0.000 1.018 181 N CA 1.104 54.170 53.050 0.027 0.000 0.876 181 N CB -0.314 38.167 38.487 -0.010 0.000 0.972 181 N HN 0.284 nan 8.380 nan 0.000 0.434 182 I N 1.249 121.886 120.570 0.112 0.000 2.333 182 I HA -0.046 4.125 4.170 0.001 0.000 0.246 182 I C 2.498 178.675 176.117 0.101 0.000 1.106 182 I CA 0.348 61.720 61.300 0.120 0.000 1.411 182 I CB -1.172 36.938 38.000 0.183 0.000 1.082 182 I HN 0.062 nan 8.210 nan 0.000 0.420 183 L N 1.084 122.387 121.223 0.133 0.000 2.043 183 L HA -0.215 4.125 4.340 0.001 0.000 0.212 183 L C 2.784 179.664 176.870 0.017 0.000 1.075 183 L CA 1.565 56.445 54.840 0.068 0.000 0.752 183 L CB -0.707 41.403 42.059 0.086 0.000 0.891 183 L HN 0.212 nan 8.230 nan 0.000 0.432 184 A N -0.340 122.503 122.820 0.038 0.000 2.019 184 A HA -0.196 4.125 4.320 0.001 0.000 0.219 184 A C 2.167 179.777 177.584 0.042 0.000 1.164 184 A CA 1.578 53.635 52.037 0.033 0.000 0.644 184 A CB -0.248 18.773 19.000 0.035 0.000 0.805 184 A HN 0.381 nan 8.150 nan 0.000 0.449 185 K N -1.112 119.311 120.400 0.038 0.000 2.358 185 K HA 0.108 4.429 4.320 0.001 0.000 0.197 185 K C 0.769 177.388 176.600 0.033 0.000 1.025 185 K CA -0.348 55.963 56.287 0.041 0.000 1.104 185 K CB 0.341 32.861 32.500 0.032 0.000 0.855 185 K HN 0.358 nan 8.250 nan 0.000 0.531 186 R N 2.526 123.032 120.500 0.011 0.000 2.543 186 R HA 0.098 4.439 4.340 0.001 0.000 0.277 186 R C -2.487 173.809 176.300 -0.007 0.000 1.074 186 R CA -1.579 54.507 56.100 -0.025 0.000 1.076 186 R CB 0.281 30.529 30.300 -0.087 0.000 0.993 186 R HN -0.196 nan 8.270 nan 0.000 0.459 187 P HA -0.113 nan 4.420 nan 0.000 0.264 187 P C -0.635 176.684 177.300 0.031 0.000 1.179 187 P CA 0.378 63.494 63.100 0.027 0.000 0.763 187 P CB 0.209 31.903 31.700 -0.010 0.000 0.806 188 F N 1.726 121.553 119.950 -0.204 0.000 2.545 188 F HA 0.120 4.648 4.527 0.001 0.000 0.348 188 F C 1.071 176.731 175.800 -0.234 0.000 1.163 188 F CA -0.091 57.758 58.000 -0.252 0.000 1.331 188 F CB -0.628 38.301 39.000 -0.118 0.000 1.138 188 F HN 0.184 nan 8.300 nan 0.000 0.602 189 F N 0.149 120.174 119.950 0.124 0.000 2.506 189 F HA 0.210 4.738 4.527 0.001 0.000 0.351 189 F C 1.019 176.924 175.800 0.174 0.000 1.136 189 F CA -0.760 57.302 58.000 0.103 0.000 1.298 189 F CB -0.036 38.973 39.000 0.015 0.000 1.145 189 F HN 0.376 nan 8.300 nan 0.000 0.593 190 T N -0.604 114.173 114.554 0.371 0.000 2.913 190 T HA 0.291 4.642 4.350 0.001 0.000 0.287 190 T C 0.904 175.739 174.700 0.226 0.000 1.008 190 T CA -0.860 61.382 62.100 0.237 0.000 1.067 190 T CB 1.177 70.143 68.868 0.164 0.000 0.996 190 T HN 0.640 nan 8.240 nan 0.000 0.513 191 K N 0.908 121.397 120.400 0.150 0.000 2.148 191 K HA -0.063 4.258 4.320 0.001 0.000 0.204 191 K C 2.247 178.900 176.600 0.088 0.000 1.050 191 K CA 1.351 57.706 56.287 0.113 0.000 0.942 191 K CB 0.039 32.584 32.500 0.075 0.000 0.724 191 K HN 0.716 nan 8.250 nan 0.000 0.446 192 E N -0.016 120.233 120.200 0.082 0.000 2.107 192 E HA -0.076 4.274 4.350 0.001 0.000 0.191 192 E C 1.859 178.501 176.600 0.070 0.000 0.982 192 E CA 0.866 57.302 56.400 0.061 0.000 0.809 192 E CB 0.093 29.821 29.700 0.047 0.000 0.756 192 E HN 0.390 nan 8.360 nan 0.000 0.459 193 G N 0.536 109.399 108.800 0.106 0.000 2.558 193 G HA2 -0.220 3.740 3.960 0.001 0.000 0.218 193 G HA3 -0.220 3.740 3.960 0.001 0.000 0.218 193 G C 1.147 176.143 174.900 0.159 0.000 1.567 193 G CA 0.266 45.440 45.100 0.122 0.000 0.950 193 G HN 0.202 nan 8.290 nan 0.000 0.517 194 Y N 2.102 122.454 120.300 0.087 0.000 2.151 194 Y HA -0.131 4.420 4.550 0.001 0.000 0.284 194 Y C 2.713 178.687 175.900 0.124 0.000 1.166 194 Y CA 1.895 60.044 58.100 0.082 0.000 1.163 194 Y CB -0.651 37.835 38.460 0.043 0.000 0.974 194 Y HN 0.161 nan 8.280 nan 0.000 0.511 195 G N -1.266 107.546 108.800 0.019 0.000 2.448 195 G HA2 -0.271 3.690 3.960 0.001 0.000 0.219 195 G HA3 -0.271 3.690 3.960 0.001 0.000 0.219 195 G C 1.777 176.636 174.900 -0.068 0.000 1.127 195 G CA 1.234 46.313 45.100 -0.035 0.000 0.766 195 G HN 0.552 nan 8.290 nan 0.000 0.552 196 S N 0.226 115.907 115.700 -0.032 0.000 2.470 196 S HA 0.152 4.623 4.470 0.001 0.000 0.225 196 S C 1.327 175.897 174.600 -0.051 0.000 1.006 196 S CA 0.014 58.198 58.200 -0.027 0.000 0.934 196 S CB -0.446 62.759 63.200 0.007 0.000 0.778 196 S HN 0.588 nan 8.310 nan 0.000 0.517 197 I N -0.306 120.221 120.570 -0.072 0.000 2.696 197 I HA 0.390 4.561 4.170 0.001 0.000 0.284 197 I C -0.179 175.871 176.117 -0.112 0.000 1.129 197 I CA -0.897 60.365 61.300 -0.064 0.000 1.410 197 I CB 0.558 38.549 38.000 -0.015 0.000 1.399 197 I HN -0.211 nan 8.210 nan 0.000 0.579 198 K N 5.322 125.641 120.400 -0.135 0.000 2.412 198 K HA 0.279 4.600 4.320 0.001 0.000 0.281 198 K C -0.736 175.753 176.600 -0.185 0.000 1.027 198 K CA 0.086 56.229 56.287 -0.240 0.000 0.989 198 K CB 0.600 32.795 32.500 -0.509 0.000 0.935 198 K HN 0.623 nan 8.250 nan 0.000 0.475 199 K N 3.156 123.484 120.400 -0.121 0.000 2.502 199 K HA 0.401 4.722 4.320 0.001 0.000 0.254 199 K C -0.623 176.046 176.600 0.115 0.000 0.947 199 K CA -0.614 55.736 56.287 0.106 0.000 0.834 199 K CB 1.185 33.725 32.500 0.066 0.000 1.112 199 K HN 0.306 nan 8.250 nan 0.000 0.427 200 I N 2.923 123.643 120.570 0.251 0.000 2.362 200 I HA 0.215 4.386 4.170 0.001 0.000 0.289 200 I C -0.890 175.500 176.117 0.454 0.000 0.994 200 I CA -0.670 60.812 61.300 0.303 0.000 1.158 200 I CB 0.713 38.885 38.000 0.287 0.000 1.315 200 I HN 0.482 nan 8.210 nan 0.000 0.451 201 Y N 6.866 127.332 120.300 0.276 0.000 2.369 201 Y HA 0.657 5.208 4.550 0.001 0.000 0.337 201 Y C -0.738 175.373 175.900 0.351 0.000 0.961 201 Y CA -0.664 57.597 58.100 0.269 0.000 1.186 201 Y CB 1.018 39.519 38.460 0.068 0.000 1.139 201 Y HN 0.303 nan 8.280 nan 0.000 0.494 202 V N 7.290 127.277 119.914 0.122 0.000 2.459 202 V HA 0.446 4.567 4.120 0.001 0.000 0.295 202 V C -0.745 175.424 176.094 0.125 0.000 1.029 202 V CA -0.746 61.672 62.300 0.197 0.000 0.874 202 V CB 0.912 32.784 31.823 0.080 0.000 0.985 202 V HN 0.813 nan 8.190 nan 0.000 0.438 203 W N 2.738 124.017 121.300 -0.035 0.000 3.074 203 W HA 0.698 5.359 4.660 0.001 0.000 0.332 203 W C -1.470 175.052 176.519 0.005 0.000 1.253 203 W CA -0.962 56.370 57.345 -0.022 0.000 1.180 203 W CB 1.440 31.000 29.460 0.167 0.000 1.445 203 W HN 0.569 nan 8.180 nan 0.000 0.573 204 T N 1.146 115.628 114.554 -0.119 0.000 2.841 204 T HA 0.239 4.590 4.350 0.001 0.000 0.283 204 T C 0.487 175.014 174.700 -0.287 0.000 1.000 204 T CA -0.063 61.815 62.100 -0.370 0.000 0.977 204 T CB 1.055 69.802 68.868 -0.202 0.000 0.979 204 T HN 0.423 nan 8.240 nan 0.000 0.446 205 D N 2.993 123.071 120.400 -0.536 0.000 2.363 205 D HA -0.028 4.612 4.640 0.001 0.000 0.226 205 D C 1.080 177.382 176.300 0.004 0.000 1.020 205 D CA 0.517 54.416 54.000 -0.169 0.000 0.892 205 D CB 0.236 40.917 40.800 -0.198 0.000 0.900 205 D HN 0.381 nan 8.370 nan 0.000 0.531 206 Q N 0.235 120.014 119.800 -0.034 0.000 2.280 206 Q HA 0.064 4.405 4.340 0.001 0.000 0.201 206 Q C -0.096 175.925 176.000 0.036 0.000 0.890 206 Q CA -0.008 55.797 55.803 0.003 0.000 0.947 206 Q CB 0.086 28.806 28.738 -0.030 0.000 1.081 206 Q HN 0.400 nan 8.270 nan 0.000 0.502 207 D N 1.684 122.136 120.400 0.086 0.000 2.401 207 D HA -0.049 4.592 4.640 0.001 0.000 0.254 207 D C 0.452 176.804 176.300 0.087 0.000 1.192 207 D CA 0.311 54.382 54.000 0.118 0.000 0.885 207 D CB 0.868 41.816 40.800 0.246 0.000 1.147 207 D HN -0.014 nan 8.370 nan 0.000 0.478 208 E N 3.511 123.715 120.200 0.008 0.000 2.465 208 E HA 0.043 4.393 4.350 0.001 0.000 0.191 208 E C 1.056 177.551 176.600 -0.175 0.000 1.053 208 E CA -0.057 56.330 56.400 -0.021 0.000 0.869 208 E CB 0.949 30.645 29.700 -0.005 0.000 0.977 208 E HN 0.623 nan 8.360 nan 0.000 0.483 209 I N -1.282 119.083 120.570 -0.341 0.000 3.570 209 I HA 0.058 4.229 4.170 0.001 0.000 0.270 209 I C -0.227 175.684 176.117 -0.343 0.000 1.162 209 I CA 0.082 60.911 61.300 -0.785 0.000 1.413 209 I CB 0.668 38.044 38.000 -1.040 0.000 1.437 209 I HN -0.220 nan 8.210 nan 0.000 0.457 210 F N 4.334 124.108 119.950 -0.293 0.000 2.567 210 F HA 0.356 4.883 4.527 0.001 0.000 0.352 210 F C 0.232 176.156 175.800 0.207 0.000 1.229 210 F CA -0.828 57.212 58.000 0.067 0.000 1.228 210 F CB -0.574 38.613 39.000 0.312 0.000 1.568 210 F HN -0.069 nan 8.300 nan 0.000 0.634 211 L N 4.205 125.594 121.223 0.277 0.000 2.464 211 L HA 0.106 4.446 4.340 0.001 0.000 0.264 211 L C -0.919 176.152 176.870 0.336 0.000 1.199 211 L CA -1.624 53.376 54.840 0.266 0.000 0.818 211 L CB 0.201 42.382 42.059 0.203 0.000 1.102 211 L HN 0.185 nan 8.230 nan 0.000 0.473 212 P HA -0.239 nan 4.420 nan 0.000 0.216 212 P C 1.349 178.771 177.300 0.203 0.000 1.154 212 P CA 1.275 64.593 63.100 0.364 0.000 0.865 212 P CB 0.151 32.062 31.700 0.352 0.000 0.789 213 E N -1.637 118.673 120.200 0.183 0.000 2.097 213 E HA -0.245 4.106 4.350 0.001 0.000 0.196 213 E C 1.828 178.529 176.600 0.169 0.000 1.000 213 E CA 1.072 57.558 56.400 0.143 0.000 0.804 213 E CB -0.531 29.236 29.700 0.111 0.000 0.740 213 E HN 0.131 nan 8.360 nan 0.000 0.454 214 F N 1.445 121.415 119.950 0.033 0.000 2.128 214 F HA -0.098 4.430 4.527 0.001 0.000 0.295 214 F C 2.272 178.128 175.800 0.093 0.000 1.100 214 F CA 1.539 59.544 58.000 0.009 0.000 1.260 214 F CB -0.287 38.661 39.000 -0.087 0.000 1.009 214 F HN 0.002 nan 8.300 nan 0.000 0.476 215 Q N 0.190 119.961 119.800 -0.049 0.000 2.119 215 Q HA -0.152 4.188 4.340 0.001 0.000 0.201 215 Q C 2.367 178.030 176.000 -0.563 0.000 0.972 215 Q CA 1.711 57.346 55.803 -0.280 0.000 0.847 215 Q CB -0.337 28.359 28.738 -0.070 0.000 0.903 215 Q HN 0.463 nan 8.270 nan 0.000 0.433 216 L N -0.985 119.986 121.223 -0.422 0.000 2.156 216 L HA -0.128 4.213 4.340 0.001 0.000 0.208 216 L C 2.193 178.914 176.870 -0.249 0.000 1.095 216 L CA 0.794 55.405 54.840 -0.383 0.000 0.770 216 L CB -0.389 41.566 42.059 -0.173 0.000 0.914 216 L HN 0.334 nan 8.230 nan 0.000 0.439 217 W N 0.971 122.076 121.300 -0.325 0.000 2.358 217 W HA -0.212 4.449 4.660 0.001 0.000 0.303 217 W C 2.543 178.853 176.519 -0.349 0.000 1.208 217 W CA 1.414 58.596 57.345 -0.271 0.000 1.274 217 W CB -0.069 29.269 29.460 -0.204 0.000 1.138 217 W HN 0.079 nan 8.180 nan 0.000 0.515 218 Q N 0.157 119.732 119.800 -0.375 0.000 2.084 218 Q HA -0.227 4.113 4.340 0.001 0.000 0.202 218 Q C 2.225 177.839 176.000 -0.642 0.000 0.978 218 Q CA 2.206 57.654 55.803 -0.592 0.000 0.844 218 Q CB -0.515 27.904 28.738 -0.532 0.000 0.898 218 Q HN 0.443 nan 8.270 nan 0.000 0.426 219 I N 0.722 120.857 120.570 -0.725 0.000 2.226 219 I HA -0.246 3.925 4.170 0.001 0.000 0.245 219 I C 2.581 178.428 176.117 -0.451 0.000 1.100 219 I CA 1.008 61.904 61.300 -0.673 0.000 1.374 219 I CB -0.245 37.333 38.000 -0.703 0.000 1.057 219 I HN 0.223 nan 8.210 nan 0.000 0.413 220 E N 1.109 121.059 120.200 -0.417 0.000 2.152 220 E HA -0.235 4.116 4.350 0.001 0.000 0.192 220 E C 1.768 178.164 176.600 -0.340 0.000 0.983 220 E CA 1.134 57.341 56.400 -0.322 0.000 0.818 220 E CB -0.145 29.397 29.700 -0.262 0.000 0.758 220 E HN 0.407 nan 8.360 nan 0.000 0.467 221 N N -0.592 117.802 118.700 -0.510 0.000 2.188 221 N HA -0.187 4.554 4.740 0.001 0.000 0.184 221 N C -0.318 175.104 175.510 -0.147 0.000 1.018 221 N CA 0.859 53.634 53.050 -0.458 0.000 0.858 221 N CB 0.058 38.038 38.487 -0.846 0.000 0.989 221 N HN 0.061 nan 8.380 nan 0.000 0.426 222 Y N 0.649 120.747 120.300 -0.336 0.000 2.422 222 Y HA 0.297 4.848 4.550 0.001 0.000 0.344 222 Y C -1.075 174.672 175.900 -0.256 0.000 1.097 222 Y CA -1.473 56.484 58.100 -0.238 0.000 1.307 222 Y CB 0.145 38.486 38.460 -0.200 0.000 1.102 222 Y HN -0.145 nan 8.280 nan 0.000 0.520 223 K N 6.655 126.872 120.400 -0.305 0.000 2.430 223 K HA 0.158 4.479 4.320 0.001 0.000 0.280 223 K C -2.404 173.955 176.600 -0.402 0.000 1.063 223 K CA -0.869 55.229 56.287 -0.314 0.000 1.071 223 K CB 0.401 32.767 32.500 -0.223 0.000 0.899 223 K HN 0.316 nan 8.250 nan 0.000 0.473 224 P HA 0.031 nan 4.420 nan 0.000 0.272 224 P C -0.188 177.014 177.300 -0.162 0.000 1.230 224 P CA -0.368 62.587 63.100 -0.243 0.000 0.788 224 P CB 0.651 32.283 31.700 -0.114 0.000 0.949 225 D N 0.145 120.473 120.400 -0.119 0.000 2.178 225 D HA -0.108 4.533 4.640 0.001 0.000 0.201 225 D C 0.599 176.910 176.300 0.019 0.000 0.980 225 D CA 1.692 55.663 54.000 -0.047 0.000 0.842 225 D CB 0.295 41.075 40.800 -0.034 0.000 0.948 225 D HN 0.235 nan 8.370 nan 0.000 0.472 226 K N -0.199 120.224 120.400 0.039 0.000 2.542 226 K HA 0.351 4.671 4.320 0.001 0.000 0.259 226 K C -1.868 174.762 176.600 0.050 0.000 0.932 226 K CA -0.558 55.741 56.287 0.021 0.000 0.820 226 K CB 2.305 34.856 32.500 0.086 0.000 1.345 226 K HN -0.314 nan 8.250 nan 0.000 0.432 227 V N 4.275 124.173 119.914 -0.027 0.000 2.540 227 V HA 0.539 4.660 4.120 0.001 0.000 0.302 227 V C -1.346 174.760 176.094 0.021 0.000 1.035 227 V CA -0.660 61.715 62.300 0.126 0.000 0.873 227 V CB 1.402 33.311 31.823 0.143 0.000 0.992 227 V HN 0.690 nan 8.190 nan 0.000 0.428 228 Y N 2.860 123.321 120.300 0.268 0.000 2.350 228 Y HA 0.527 5.077 4.550 0.001 0.000 0.338 228 Y C 0.140 176.148 175.900 0.180 0.000 0.961 228 Y CA -0.665 57.544 58.100 0.181 0.000 1.100 228 Y CB 1.904 40.436 38.460 0.119 0.000 1.179 228 Y HN 0.473 nan 8.280 nan 0.000 0.454 229 K N 3.322 123.838 120.400 0.194 0.000 2.293 229 K HA 0.608 4.929 4.320 0.001 0.000 0.267 229 K C -1.484 175.037 176.600 -0.133 0.000 1.010 229 K CA -0.542 55.662 56.287 -0.138 0.000 0.875 229 K CB 0.918 33.297 32.500 -0.202 0.000 1.106 229 K HN 0.522 nan 8.250 nan 0.000 0.450 230 V N 4.708 124.498 119.914 -0.207 0.000 2.432 230 V HA 0.134 4.255 4.120 0.001 0.000 0.275 230 V C -0.003 175.975 176.094 -0.194 0.000 1.043 230 V CA -0.713 61.496 62.300 -0.152 0.000 0.925 230 V CB 1.232 32.968 31.823 -0.144 0.000 0.985 230 V HN 0.751 nan 8.190 nan 0.000 0.466 231 E N 3.578 123.699 120.200 -0.133 0.000 2.316 231 E HA 0.469 4.820 4.350 0.001 0.000 0.275 231 E C 0.828 177.366 176.600 -0.104 0.000 1.029 231 E CA 1.004 57.331 56.400 -0.122 0.000 0.871 231 E CB 1.065 30.717 29.700 -0.080 0.000 1.022 231 E HN 1.001 nan 8.360 nan 0.000 0.418 232 G N 2.512 111.250 108.800 -0.104 0.000 2.553 232 G HA2 0.003 3.964 3.960 0.001 0.000 0.242 232 G HA3 0.003 3.964 3.960 0.001 0.000 0.242 232 G C 0.496 175.347 174.900 -0.082 0.000 1.277 232 G CA -0.133 44.921 45.100 -0.076 0.000 0.910 232 G HN 1.208 nan 8.290 nan 0.000 0.576 233 G N -0.732 108.031 108.800 -0.062 0.000 2.645 233 G HA2 0.392 4.353 3.960 0.001 0.000 0.246 233 G HA3 0.392 4.353 3.960 0.001 0.000 0.246 233 G C -0.069 174.798 174.900 -0.055 0.000 1.322 233 G CA 1.252 46.315 45.100 -0.062 0.000 0.898 233 G HN 2.828 nan 8.290 nan 0.000 0.573 234 D N -3.744 116.618 120.400 -0.062 0.000 2.867 234 D HA 0.492 5.132 4.640 0.001 0.000 0.308 234 D C 0.905 177.168 176.300 -0.061 0.000 1.202 234 D CA 0.221 54.195 54.000 -0.043 0.000 1.035 234 D CB -0.026 40.757 40.800 -0.028 0.000 1.427 234 D HN 0.614 nan 8.370 nan 0.000 0.570 235 H N -0.483 118.489 119.070 -0.163 0.000 2.387 235 H HA 0.062 4.619 4.556 0.001 0.000 0.299 235 H C 0.018 175.192 175.328 -0.256 0.000 1.099 235 H CA 1.351 57.268 56.048 -0.218 0.000 1.315 235 H CB 0.227 29.825 29.762 -0.273 0.000 1.380 235 H HN -0.031 nan 8.280 nan 0.000 0.513 236 K N 1.581 121.799 120.400 -0.304 0.000 2.333 236 K HA 0.081 4.402 4.320 0.001 0.000 0.241 236 K C 0.854 177.346 176.600 -0.180 0.000 1.193 236 K CA -0.000 56.083 56.287 -0.340 0.000 1.142 236 K CB -0.103 32.130 32.500 -0.444 0.000 1.731 236 K HN 0.411 nan 8.250 nan 0.000 0.344 237 L N 0.992 122.119 121.223 -0.160 0.000 2.275 237 L HA -0.195 4.145 4.340 0.001 0.000 0.215 237 L C 2.408 179.290 176.870 0.020 0.000 1.119 237 L CA 0.976 55.736 54.840 -0.133 0.000 0.790 237 L CB -0.096 41.760 42.059 -0.339 0.000 0.919 237 L HN 0.460 nan 8.230 nan 0.000 0.443 238 Q N 0.376 120.261 119.800 0.141 0.000 2.488 238 Q HA -0.108 4.233 4.340 0.001 0.000 0.211 238 Q C 1.674 177.652 176.000 -0.037 0.000 0.967 238 Q CA 1.301 57.148 55.803 0.073 0.000 0.926 238 Q CB 0.014 28.729 28.738 -0.038 0.000 0.992 238 Q HN 0.548 nan 8.270 nan 0.000 0.506 239 L N 0.607 121.794 121.223 -0.058 0.000 2.362 239 L HA 0.058 4.399 4.340 0.001 0.000 0.204 239 L C 2.344 179.203 176.870 -0.018 0.000 1.060 239 L CA 1.283 56.103 54.840 -0.034 0.000 0.827 239 L CB -0.251 41.820 42.059 0.019 0.000 1.027 239 L HN 0.219 nan 8.230 nan 0.000 0.474 240 T N -3.807 110.731 114.554 -0.028 0.000 3.054 240 T HA 0.077 4.428 4.350 0.001 0.000 0.259 240 T C 1.137 175.817 174.700 -0.033 0.000 1.092 240 T CA 0.346 62.431 62.100 -0.024 0.000 1.121 240 T CB 0.180 69.029 68.868 -0.031 0.000 0.912 240 T HN -0.051 nan 8.240 nan 0.000 0.489 241 K N 1.306 121.681 120.400 -0.041 0.000 3.165 241 K HA 0.302 4.622 4.320 0.001 0.000 0.206 241 K C 0.729 177.310 176.600 -0.032 0.000 1.123 241 K CA -0.072 56.188 56.287 -0.044 0.000 0.978 241 K CB 0.612 33.072 32.500 -0.067 0.000 0.749 241 K HN 0.226 nan 8.250 nan 0.000 0.454 242 T N 0.915 115.455 114.554 -0.024 0.000 2.720 242 T HA -0.133 4.218 4.350 0.001 0.000 0.268 242 T C 1.684 176.369 174.700 -0.026 0.000 1.037 242 T CA 1.267 63.357 62.100 -0.017 0.000 1.144 242 T CB 0.171 69.022 68.868 -0.028 0.000 0.864 242 T HN 0.297 nan 8.240 nan 0.000 0.444 243 K N 1.013 121.397 120.400 -0.027 0.000 2.057 243 K HA -0.094 4.226 4.320 0.001 0.000 0.206 243 K C 2.394 178.973 176.600 -0.036 0.000 1.050 243 K CA 1.293 57.564 56.287 -0.026 0.000 0.935 243 K CB -0.210 32.279 32.500 -0.018 0.000 0.715 243 K HN 0.346 nan 8.250 nan 0.000 0.439 244 E N 1.118 121.293 120.200 -0.041 0.000 2.085 244 E HA -0.142 4.208 4.350 0.001 0.000 0.194 244 E C 1.996 178.547 176.600 -0.081 0.000 0.994 244 E CA 0.906 57.273 56.400 -0.054 0.000 0.801 244 E CB -0.129 29.538 29.700 -0.055 0.000 0.743 244 E HN 0.152 nan 8.360 nan 0.000 0.453 245 I N 0.824 121.353 120.570 -0.069 0.000 2.226 245 I HA -0.239 3.932 4.170 0.001 0.000 0.245 245 I C 2.269 178.310 176.117 -0.127 0.000 1.100 245 I CA 1.411 62.667 61.300 -0.075 0.000 1.374 245 I CB -1.453 36.560 38.000 0.022 0.000 1.057 245 I HN 0.077 nan 8.210 nan 0.000 0.413 246 A N 0.375 123.131 122.820 -0.107 0.000 1.908 246 A HA -0.219 4.102 4.320 0.001 0.000 0.218 246 A C 2.277 179.798 177.584 -0.105 0.000 1.181 246 A CA 1.606 53.565 52.037 -0.130 0.000 0.627 246 A CB -0.620 18.338 19.000 -0.070 0.000 0.818 246 A HN 0.472 nan 8.150 nan 0.000 0.445 247 E N -0.480 119.674 120.200 -0.077 0.000 2.051 247 E HA -0.167 4.184 4.350 0.001 0.000 0.192 247 E C 1.909 178.447 176.600 -0.104 0.000 0.991 247 E CA 1.276 57.643 56.400 -0.054 0.000 0.799 247 E CB -0.273 29.402 29.700 -0.041 0.000 0.748 247 E HN 0.706 nan 8.360 nan 0.000 0.449 248 I N 0.948 121.396 120.570 -0.204 0.000 2.179 248 I HA -0.294 3.877 4.170 0.001 0.000 0.242 248 I C 2.336 178.287 176.117 -0.276 0.000 1.088 248 I CA 0.997 62.053 61.300 -0.407 0.000 1.357 248 I CB -0.141 37.514 38.000 -0.575 0.000 1.051 248 I HN 0.126 nan 8.210 nan 0.000 0.409 249 L N -0.090 120.995 121.223 -0.229 0.000 2.093 249 L HA -0.232 4.109 4.340 0.001 0.000 0.208 249 L C 2.639 179.501 176.870 -0.013 0.000 1.085 249 L CA 1.035 55.748 54.840 -0.211 0.000 0.755 249 L CB -0.526 41.167 42.059 -0.611 0.000 0.904 249 L HN 0.284 nan 8.230 nan 0.000 0.435 250 Q N 0.813 120.610 119.800 -0.004 0.000 2.061 250 Q HA -0.290 4.051 4.340 0.001 0.000 0.204 250 Q C 1.989 178.077 176.000 0.146 0.000 0.984 250 Q CA 2.150 58.049 55.803 0.161 0.000 0.846 250 Q CB -0.174 28.667 28.738 0.171 0.000 0.902 250 Q HN 0.435 nan 8.270 nan 0.000 0.421 251 E N -1.228 119.022 120.200 0.084 0.000 2.085 251 E HA -0.168 4.183 4.350 0.001 0.000 0.194 251 E C 1.842 178.536 176.600 0.157 0.000 0.994 251 E CA 1.501 57.967 56.400 0.111 0.000 0.801 251 E CB -0.009 29.767 29.700 0.126 0.000 0.743 251 E HN 0.285 nan 8.360 nan 0.000 0.453 252 V N 1.136 121.163 119.914 0.190 0.000 2.287 252 V HA -0.314 3.806 4.120 0.001 0.000 0.248 252 V C 2.426 178.681 176.094 0.268 0.000 1.053 252 V CA 1.905 64.389 62.300 0.307 0.000 1.027 252 V CB -0.883 31.119 31.823 0.298 0.000 0.646 252 V HN 0.464 nan 8.190 nan 0.000 0.447 253 A N -0.219 122.738 122.820 0.229 0.000 1.940 253 A HA -0.254 4.066 4.320 0.001 0.000 0.219 253 A C 1.915 179.568 177.584 0.116 0.000 1.176 253 A CA 2.069 54.200 52.037 0.156 0.000 0.631 253 A CB -0.555 18.577 19.000 0.219 0.000 0.814 253 A HN 0.558 nan 8.150 nan 0.000 0.446 254 D N -1.284 119.180 120.400 0.107 0.000 2.317 254 D HA -0.002 4.639 4.640 0.001 0.000 0.211 254 D C 1.540 177.827 176.300 -0.022 0.000 0.966 254 D CA 1.425 55.451 54.000 0.043 0.000 0.876 254 D CB -0.024 40.803 40.800 0.046 0.000 0.927 254 D HN 0.433 nan 8.370 nan 0.000 0.519 255 T N -1.026 113.493 114.554 -0.058 0.000 3.042 255 T HA 0.054 4.404 4.350 0.001 0.000 0.245 255 T C 0.002 174.440 174.700 -0.438 0.000 1.029 255 T CA 0.318 62.238 62.100 -0.301 0.000 1.120 255 T CB 0.431 69.012 68.868 -0.478 0.000 0.917 255 T HN -0.012 nan 8.240 nan 0.000 0.467 256 Y N 2.833 123.157 120.300 0.039 0.000 2.361 256 Y HA 0.568 5.119 4.550 0.001 0.000 0.337 256 Y C 0.027 175.930 175.900 0.004 0.000 0.965 256 Y CA -1.938 56.176 58.100 0.024 0.000 1.091 256 Y CB 1.130 39.610 38.460 0.033 0.000 1.182 256 Y HN 0.174 nan 8.280 nan 0.000 0.450 257 N N 0.000 118.781 118.700 0.135 0.000 1.763 257 N HA 0.000 4.741 4.740 0.001 0.000 0.220 257 N CA 0.000 53.093 53.050 0.071 0.000 0.885 257 N CB 0.000 38.509 38.487 0.036 0.000 1.341 257 N HN 0.000 nan 8.380 nan 0.000 0.667