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 2hxz_1_C DATA FIRST_RESID 1 DATA SEQUENCE LPDSVDWREK GCVTEVKYQG ScGACWAFSA VGALEAQLKL KTGKLVSLSA DATA SEQUENCE QNLVDcSTEK YGNKGcNGGF MTTAFQYIID NKGIDSDASY PYKAMDQKcQ DATA SEQUENCE YDSKYRAATC SKYTELPYGR EDVLKEAVAN KGPVSVGVDA RHPSFFLYRS DATA SEQUENCE GVYYEPScTQ NVNHGVLVVG YGDLNGKEYW LVKNSWGHNF GEEGYIRMAR DATA SEQUENCE NKGNHcGIAS FPSYPEI 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.907 176.870 0.062 0.000 1.165 1 L CA 0.000 54.876 54.840 0.059 0.000 0.813 1 L CB 0.000 42.100 42.059 0.069 0.000 0.961 2 P HA 0.190 nan 4.420 nan 0.000 0.268 2 P C -0.140 177.226 177.300 0.109 0.000 1.205 2 P CA -0.308 62.811 63.100 0.033 0.000 0.771 2 P CB 0.771 32.438 31.700 -0.054 0.000 0.858 3 D N -0.341 120.082 120.400 0.039 0.000 2.144 3 D HA -0.047 4.592 4.640 -0.000 0.000 0.199 3 D C 0.130 176.474 176.300 0.074 0.000 0.984 3 D CA 1.406 55.439 54.000 0.055 0.000 0.834 3 D CB 0.107 40.896 40.800 -0.019 0.000 0.955 3 D HN 0.273 nan 8.370 nan 0.000 0.465 4 S N -0.863 114.758 115.700 -0.132 0.000 2.548 4 S HA 0.625 5.095 4.470 -0.000 0.000 0.286 4 S C -0.585 173.633 174.600 -0.637 0.000 1.098 4 S CA -0.809 57.154 58.200 -0.395 0.000 0.930 4 S CB 3.162 66.213 63.200 -0.248 0.000 1.070 4 S HN -0.180 nan 8.310 nan 0.000 0.480 5 V N 1.888 121.234 119.914 -0.946 0.000 2.841 5 V HA 0.629 4.749 4.120 -0.000 0.000 0.310 5 V C -1.475 174.312 176.094 -0.511 0.000 1.090 5 V CA -0.638 61.195 62.300 -0.779 0.000 0.930 5 V CB 2.242 33.523 31.823 -0.902 0.000 1.014 5 V HN 0.913 nan 8.190 nan 0.000 0.425 6 D N 2.094 122.227 120.400 -0.445 0.000 2.375 6 D HA 0.267 4.907 4.640 -0.000 0.000 0.241 6 D C -0.025 176.135 176.300 -0.234 0.000 1.361 6 D CA -0.443 53.419 54.000 -0.231 0.000 0.995 6 D CB 1.012 41.724 40.800 -0.145 0.000 1.312 6 D HN 0.476 nan 8.370 nan 0.000 0.576 7 W N 2.477 123.765 121.300 -0.020 0.000 2.611 7 W HA 0.042 4.702 4.660 -0.000 0.000 0.251 7 W C 2.085 178.604 176.519 0.002 0.000 1.265 7 W CA 0.016 57.359 57.345 -0.004 0.000 1.295 7 W CB 0.200 29.672 29.460 0.021 0.000 1.129 7 W HN 0.292 nan 8.180 nan 0.000 0.630 8 R N 0.303 120.898 120.500 0.157 0.000 2.115 8 R HA -0.121 4.219 4.340 -0.000 0.000 0.230 8 R C 1.589 177.914 176.300 0.042 0.000 1.111 8 R CA 1.319 57.471 56.100 0.087 0.000 0.976 8 R CB -0.349 29.947 30.300 -0.007 0.000 0.870 8 R HN 0.315 nan 8.270 nan 0.000 0.445 9 E N 0.330 120.524 120.200 -0.010 0.000 2.338 9 E HA -0.092 4.258 4.350 -0.000 0.000 0.197 9 E C 0.901 177.494 176.600 -0.011 0.000 1.007 9 E CA 0.661 57.039 56.400 -0.036 0.000 0.849 9 E CB 0.295 29.939 29.700 -0.094 0.000 0.774 9 E HN 0.096 nan 8.360 nan 0.000 0.506 10 K N -0.452 119.971 120.400 0.039 0.000 2.399 10 K HA 0.133 4.453 4.320 -0.000 0.000 0.204 10 K C 0.662 177.341 176.600 0.132 0.000 1.023 10 K CA 0.419 56.758 56.287 0.088 0.000 1.127 10 K CB 1.236 33.822 32.500 0.145 0.000 0.856 10 K HN 0.186 nan 8.250 nan 0.000 0.514 11 G N 1.197 110.064 108.800 0.111 0.000 2.198 11 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.260 11 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.260 11 G C 0.694 175.666 174.900 0.121 0.000 1.025 11 G CA 0.452 45.613 45.100 0.101 0.000 0.769 11 G HN 0.395 nan 8.290 nan 0.000 0.507 12 C N -0.269 119.134 119.300 0.173 0.000 2.855 12 C HA 0.521 4.980 4.460 -0.000 0.000 0.279 12 C C 1.026 176.084 174.990 0.113 0.000 1.270 12 C CA -0.003 59.099 59.018 0.140 0.000 1.702 12 C CB -0.501 27.349 27.740 0.183 0.000 1.949 12 C HN 0.424 nan 8.230 nan 0.000 0.618 13 V N 1.740 121.737 119.914 0.139 0.000 2.483 13 V HA 0.397 4.517 4.120 -0.000 0.000 0.297 13 V C 0.506 176.680 176.094 0.133 0.000 1.027 13 V CA -0.301 62.087 62.300 0.146 0.000 0.855 13 V CB 1.669 33.620 31.823 0.214 0.000 0.995 13 V HN 0.444 nan 8.190 nan 0.000 0.424 14 T N 1.343 115.963 114.554 0.110 0.000 2.754 14 T HA 0.329 4.679 4.350 -0.000 0.000 0.286 14 T C 0.191 174.962 174.700 0.118 0.000 0.997 14 T CA -0.641 61.518 62.100 0.098 0.000 0.982 14 T CB 0.701 69.615 68.868 0.077 0.000 1.027 14 T HN 0.591 nan 8.240 nan 0.000 0.529 15 E N 0.505 120.766 120.200 0.103 0.000 2.481 15 E HA 0.070 4.419 4.350 -0.000 0.000 0.263 15 E C 0.064 176.713 176.600 0.082 0.000 0.992 15 E CA 0.026 56.491 56.400 0.109 0.000 0.938 15 E CB 0.613 30.362 29.700 0.081 0.000 0.933 15 E HN 0.467 nan 8.360 nan 0.000 0.453 16 V N 4.621 124.588 119.914 0.088 0.000 2.673 16 V HA -0.087 4.033 4.120 -0.000 0.000 0.303 16 V C 0.825 176.902 176.094 -0.029 0.000 1.046 16 V CA 0.586 62.877 62.300 -0.014 0.000 1.126 16 V CB 0.415 32.235 31.823 -0.005 0.000 0.934 16 V HN 0.452 nan 8.190 nan 0.000 0.487 17 K N 3.327 123.627 120.400 -0.167 0.000 2.168 17 K HA 0.440 4.759 4.320 -0.000 0.000 0.239 17 K C -0.933 175.499 176.600 -0.279 0.000 0.999 17 K CA -0.727 55.414 56.287 -0.244 0.000 0.900 17 K CB 1.573 33.803 32.500 -0.450 0.000 1.111 17 K HN 0.604 nan 8.250 nan 0.000 0.452 18 Y N 2.020 122.114 120.300 -0.343 0.000 2.447 18 Y HA 0.069 4.619 4.550 -0.000 0.000 0.325 18 Y C 1.295 177.101 175.900 -0.156 0.000 0.976 18 Y CA -0.326 57.669 58.100 -0.176 0.000 1.280 18 Y CB 0.982 39.442 38.460 -0.001 0.000 1.104 18 Y HN 0.608 nan 8.280 nan 0.000 0.486 19 Q N 4.355 123.807 119.800 -0.579 0.000 2.230 19 Q HA 0.235 4.575 4.340 -0.000 0.000 0.202 19 Q C 1.211 177.203 176.000 -0.014 0.000 0.963 19 Q CA 0.890 56.581 55.803 -0.187 0.000 0.866 19 Q CB 0.095 28.816 28.738 -0.027 0.000 0.931 19 Q HN 0.917 nan 8.270 nan 0.000 0.452 20 G N 1.088 109.513 108.800 -0.624 0.000 2.552 20 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.265 20 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.265 20 G C 0.038 174.861 174.900 -0.129 0.000 1.234 20 G CA 0.124 45.012 45.100 -0.354 0.000 0.944 20 G HN 0.388 nan 8.290 nan 0.000 0.568 21 S N -0.131 115.561 115.700 -0.013 0.000 2.767 21 S HA 0.404 4.874 4.470 -0.000 0.000 0.253 21 S C 0.186 174.801 174.600 0.025 0.000 1.082 21 S CA 0.582 58.778 58.200 -0.007 0.000 1.148 21 S CB -0.542 62.661 63.200 0.005 0.000 0.808 21 S HN 1.229 nan 8.310 nan 0.000 0.466 22 c N 0.921 119.563 118.600 0.069 0.000 2.482 22 c HA 0.730 5.300 4.570 -0.000 0.000 0.317 22 c C 0.958 175.147 174.090 0.165 0.000 1.197 22 c CA -0.705 55.694 56.329 0.117 0.000 1.432 22 c CB 0.346 42.942 42.510 0.144 0.000 2.062 22 c HN 0.515 nan 8.230 nan 0.000 0.471 23 G N 3.945 112.842 108.800 0.162 0.000 3.102 23 G HA2 0.455 4.415 3.960 -0.000 0.000 0.264 23 G HA3 0.455 4.415 3.960 -0.000 0.000 0.264 23 G C 0.666 175.766 174.900 0.333 0.000 0.788 23 G CA 0.504 45.731 45.100 0.212 0.000 2.029 23 G HN 1.463 nan 8.290 nan 0.000 0.608 24 A N 0.476 123.452 122.820 0.260 0.000 2.503 24 A HA 0.213 4.532 4.320 -0.000 0.000 0.263 24 A C 2.187 179.714 177.584 -0.096 0.000 1.258 24 A CA 0.611 52.645 52.037 -0.005 0.000 0.936 24 A CB -0.682 18.325 19.000 0.012 0.000 1.070 24 A HN 0.956 nan 8.150 nan 0.000 0.522 25 C N -0.814 118.601 119.300 0.192 0.000 2.401 25 C HA -0.192 4.268 4.460 -0.000 0.000 0.276 25 C C 2.540 177.519 174.990 -0.019 0.000 1.233 25 C CA 1.017 60.121 59.018 0.143 0.000 1.753 25 C CB -1.982 25.869 27.740 0.185 0.000 2.029 25 C HN 0.856 nan 8.230 nan 0.000 0.478 26 W N 2.706 123.969 121.300 -0.063 0.000 2.342 26 W HA -0.027 4.632 4.660 -0.000 0.000 0.297 26 W C 2.229 178.634 176.519 -0.190 0.000 1.213 26 W CA 1.588 58.855 57.345 -0.131 0.000 1.251 26 W CB -1.624 27.756 29.460 -0.134 0.000 1.136 26 W HN 0.498 nan 8.180 nan 0.000 0.526 27 A N 0.803 122.832 122.820 -1.319 0.000 1.898 27 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 27 A C 1.891 179.005 177.584 -0.784 0.000 1.181 27 A CA 1.467 52.724 52.037 -1.299 0.000 0.620 27 A CB -1.349 16.646 19.000 -1.675 0.000 0.819 27 A HN 0.191 nan 8.150 nan 0.000 0.442 28 F N 0.131 119.781 119.950 -0.500 0.000 2.146 28 F HA -0.118 4.408 4.527 -0.000 0.000 0.298 28 F C 2.960 178.606 175.800 -0.257 0.000 1.096 28 F CA 1.426 59.214 58.000 -0.353 0.000 1.275 28 F CB -0.662 38.130 39.000 -0.347 0.000 1.008 28 F HN 0.258 nan 8.300 nan 0.000 0.480 29 S N -0.036 115.616 115.700 -0.080 0.000 2.359 29 S HA -0.219 4.251 4.470 -0.000 0.000 0.224 29 S C 2.342 176.920 174.600 -0.037 0.000 1.035 29 S CA 1.317 59.470 58.200 -0.078 0.000 1.018 29 S CB -0.631 62.507 63.200 -0.103 0.000 0.876 29 S HN 0.302 nan 8.310 nan 0.000 0.448 30 A N 1.289 124.031 122.820 -0.130 0.000 1.877 30 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 30 A C 2.486 180.128 177.584 0.098 0.000 1.186 30 A CA 2.165 54.130 52.037 -0.120 0.000 0.620 30 A CB -1.334 17.397 19.000 -0.449 0.000 0.822 30 A HN 1.017 nan 8.150 nan 0.000 0.443 31 V N -1.758 118.124 119.914 -0.053 0.000 2.515 31 V HA -0.005 4.115 4.120 -0.000 0.000 0.250 31 V C 2.318 178.431 176.094 0.030 0.000 1.058 31 V CA 1.980 64.271 62.300 -0.015 0.000 1.064 31 V CB -1.733 30.025 31.823 -0.108 0.000 0.675 31 V HN 0.415 nan 8.190 nan 0.000 0.461 32 G N 0.108 108.925 108.800 0.028 0.000 2.418 32 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.217 32 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.217 32 G C 1.729 176.650 174.900 0.036 0.000 1.158 32 G CA 1.256 46.376 45.100 0.035 0.000 0.771 32 G HN 0.874 nan 8.290 nan 0.000 0.545 33 A N 0.284 123.148 122.820 0.074 0.000 1.898 33 A HA 0.099 4.419 4.320 -0.000 0.000 0.216 33 A C 2.337 179.923 177.584 0.003 0.000 1.181 33 A CA 1.593 53.664 52.037 0.057 0.000 0.620 33 A CB -0.433 18.675 19.000 0.180 0.000 0.819 33 A HN 0.390 nan 8.150 nan 0.000 0.442 34 L N 0.075 121.330 121.223 0.053 0.000 2.156 34 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 34 L C 2.118 178.986 176.870 -0.004 0.000 1.095 34 L CA 2.066 56.910 54.840 0.007 0.000 0.770 34 L CB -0.636 41.461 42.059 0.062 0.000 0.914 34 L HN 0.512 nan 8.230 nan 0.000 0.439 35 E N -0.519 119.688 120.200 0.010 0.000 2.097 35 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 35 E C 2.183 178.772 176.600 -0.018 0.000 1.000 35 E CA 1.338 57.743 56.400 0.008 0.000 0.804 35 E CB -0.303 29.412 29.700 0.025 0.000 0.740 35 E HN 0.644 nan 8.360 nan 0.000 0.454 36 A N 0.908 123.693 122.820 -0.058 0.000 1.898 36 A HA -0.202 4.117 4.320 -0.000 0.000 0.216 36 A C 2.091 179.587 177.584 -0.147 0.000 1.181 36 A CA 1.089 53.049 52.037 -0.129 0.000 0.620 36 A CB -0.223 18.622 19.000 -0.260 0.000 0.819 36 A HN 0.093 nan 8.150 nan 0.000 0.442 37 Q N -0.822 118.902 119.800 -0.127 0.000 2.079 37 Q HA -0.128 4.212 4.340 -0.000 0.000 0.200 37 Q C 2.100 178.067 176.000 -0.055 0.000 0.974 37 Q CA 1.320 57.061 55.803 -0.104 0.000 0.840 37 Q CB -0.718 27.969 28.738 -0.084 0.000 0.898 37 Q HN 0.584 nan 8.270 nan 0.000 0.430 38 L N 1.456 122.660 121.223 -0.032 0.000 2.046 38 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 38 L C 2.265 179.135 176.870 -0.000 0.000 1.077 38 L CA 1.985 56.821 54.840 -0.007 0.000 0.747 38 L CB -0.507 41.557 42.059 0.009 0.000 0.896 38 L HN 0.051 nan 8.230 nan 0.000 0.432 39 K N -0.285 120.113 120.400 -0.003 0.000 2.057 39 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 39 K C 1.942 178.549 176.600 0.012 0.000 1.050 39 K CA 1.809 58.103 56.287 0.013 0.000 0.935 39 K CB -0.653 31.862 32.500 0.024 0.000 0.715 39 K HN 0.434 nan 8.250 nan 0.000 0.439 40 L N 0.549 121.764 121.223 -0.014 0.000 2.083 40 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 40 L C 2.740 179.613 176.870 0.005 0.000 1.083 40 L CA 1.634 56.471 54.840 -0.005 0.000 0.752 40 L CB -0.418 41.608 42.059 -0.055 0.000 0.899 40 L HN 0.269 nan 8.230 nan 0.000 0.433 41 K N -0.348 120.050 120.400 -0.003 0.000 2.021 41 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 41 K C 1.942 178.549 176.600 0.013 0.000 1.047 41 K CA 1.824 58.114 56.287 0.004 0.000 0.943 41 K CB 0.089 32.589 32.500 0.001 0.000 0.725 41 K HN 0.374 nan 8.250 nan 0.000 0.439 42 T N -4.091 110.472 114.554 0.015 0.000 3.023 42 T HA 0.237 4.587 4.350 -0.000 0.000 0.253 42 T C 1.203 175.917 174.700 0.023 0.000 1.038 42 T CA 0.549 62.660 62.100 0.019 0.000 0.962 42 T CB 0.789 69.669 68.868 0.020 0.000 1.018 42 T HN 0.393 nan 8.240 nan 0.000 0.521 43 G N 1.737 110.553 108.800 0.026 0.000 2.179 43 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.260 43 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.260 43 G C -0.022 174.898 174.900 0.034 0.000 0.977 43 G CA 0.145 45.264 45.100 0.032 0.000 0.641 43 G HN 0.609 nan 8.290 nan 0.000 0.533 44 K N -0.019 120.400 120.400 0.031 0.000 2.185 44 K HA 0.609 4.929 4.320 -0.000 0.000 0.269 44 K C -0.587 176.035 176.600 0.037 0.000 0.987 44 K CA -0.996 55.311 56.287 0.034 0.000 0.865 44 K CB 2.217 34.738 32.500 0.034 0.000 1.090 44 K HN 0.220 nan 8.250 nan 0.000 0.450 45 L N 4.013 125.261 121.223 0.042 0.000 2.264 45 L HA 0.302 4.642 4.340 -0.000 0.000 0.287 45 L C -1.206 175.693 176.870 0.047 0.000 1.039 45 L CA -0.503 54.364 54.840 0.046 0.000 0.829 45 L CB 1.000 43.091 42.059 0.053 0.000 1.211 45 L HN 0.282 nan 8.230 nan 0.000 0.427 46 V N 3.572 123.514 119.914 0.047 0.000 2.525 46 V HA 0.423 4.543 4.120 -0.000 0.000 0.299 46 V C 0.223 176.348 176.094 0.052 0.000 1.034 46 V CA -0.722 61.608 62.300 0.051 0.000 0.863 46 V CB 1.756 33.611 31.823 0.053 0.000 0.999 46 V HN 0.733 nan 8.190 nan 0.000 0.423 47 S N 5.525 121.259 115.700 0.056 0.000 2.533 47 S HA 0.447 4.917 4.470 -0.000 0.000 0.282 47 S C -0.020 174.609 174.600 0.049 0.000 1.304 47 S CA -0.180 58.053 58.200 0.055 0.000 1.063 47 S CB 0.142 63.381 63.200 0.065 0.000 0.881 47 S HN 0.472 nan 8.310 nan 0.000 0.493 48 L N 1.944 123.186 121.223 0.032 0.000 2.387 48 L HA 0.437 4.777 4.340 -0.000 0.000 0.266 48 L C 0.820 177.672 176.870 -0.029 0.000 1.059 48 L CA -0.643 54.209 54.840 0.019 0.000 0.801 48 L CB 1.024 43.093 42.059 0.017 0.000 1.223 48 L HN 0.501 nan 8.230 nan 0.000 0.456 49 S N 0.365 116.039 115.700 -0.045 0.000 2.494 49 S HA 0.281 4.750 4.470 -0.000 0.000 0.312 49 S C 0.955 175.380 174.600 -0.293 0.000 1.121 49 S CA -0.195 57.927 58.200 -0.129 0.000 1.068 49 S CB 0.759 63.884 63.200 -0.125 0.000 1.141 49 S HN 0.667 nan 8.310 nan 0.000 0.527 50 A N 4.463 127.039 122.820 -0.407 0.000 1.940 50 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 50 A C 2.079 179.341 177.584 -0.535 0.000 1.176 50 A CA 1.851 53.467 52.037 -0.702 0.000 0.631 50 A CB -0.768 17.366 19.000 -1.444 0.000 0.814 50 A HN 0.759 nan 8.150 nan 0.000 0.446 51 Q N 0.345 119.951 119.800 -0.323 0.000 2.084 51 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 51 Q C 1.999 177.622 176.000 -0.628 0.000 0.978 51 Q CA 1.966 57.585 55.803 -0.307 0.000 0.844 51 Q CB -0.422 28.233 28.738 -0.138 0.000 0.898 51 Q HN 0.681 nan 8.270 nan 0.000 0.426 52 N N -0.272 117.844 118.700 -0.973 0.000 2.094 52 N HA -0.165 4.575 4.740 -0.000 0.000 0.191 52 N C 1.543 176.772 175.510 -0.468 0.000 1.023 52 N CA 1.544 54.066 53.050 -0.881 0.000 0.857 52 N CB -0.244 37.947 38.487 -0.494 0.000 1.013 52 N HN 0.376 nan 8.380 nan 0.000 0.426 53 L N -0.306 120.644 121.223 -0.455 0.000 2.027 53 L HA -0.101 4.239 4.340 -0.000 0.000 0.206 53 L C 2.417 179.090 176.870 -0.329 0.000 1.074 53 L CA 0.711 55.274 54.840 -0.462 0.000 0.745 53 L CB -0.602 41.131 42.059 -0.544 0.000 0.898 53 L HN -0.022 nan 8.230 nan 0.000 0.433 54 V N 0.155 119.863 119.914 -0.343 0.000 2.282 54 V HA -0.328 3.791 4.120 -0.000 0.000 0.249 54 V C 2.043 178.119 176.094 -0.030 0.000 1.057 54 V CA 2.114 64.361 62.300 -0.089 0.000 1.032 54 V CB -0.530 31.233 31.823 -0.101 0.000 0.645 54 V HN 0.459 nan 8.190 nan 0.000 0.447 55 D N -1.367 118.975 120.400 -0.097 0.000 2.194 55 D HA -0.052 4.587 4.640 -0.000 0.000 0.204 55 D C 1.877 178.157 176.300 -0.032 0.000 0.964 55 D CA 1.411 55.405 54.000 -0.010 0.000 0.846 55 D CB -0.029 40.832 40.800 0.102 0.000 0.962 55 D HN 0.516 nan 8.370 nan 0.000 0.490 56 c N -0.839 117.650 118.600 -0.185 0.000 2.800 56 c HA 0.206 4.775 4.570 -0.000 0.000 0.379 56 c C 1.450 175.251 174.090 -0.482 0.000 1.304 56 c CA -0.517 55.652 56.329 -0.266 0.000 1.960 56 c CB -0.088 42.256 42.510 -0.278 0.000 2.599 56 c HN 0.119 nan 8.230 nan 0.000 0.578 57 S N 2.069 117.344 115.700 -0.709 0.000 3.869 57 S HA 0.286 4.756 4.470 -0.000 0.000 0.241 57 S C 0.792 175.359 174.600 -0.053 0.000 1.363 57 S CA 0.350 58.251 58.200 -0.499 0.000 0.894 57 S CB -0.576 62.311 63.200 -0.523 0.000 1.519 57 S HN 0.735 nan 8.310 nan 0.000 0.470 58 T N 1.702 116.315 114.554 0.099 0.000 1.701 58 T HA 0.390 4.740 4.350 -0.000 0.000 0.180 58 T C 1.111 175.862 174.700 0.085 0.000 0.686 58 T CA -0.265 61.873 62.100 0.063 0.000 1.314 58 T CB -0.443 68.447 68.868 0.036 0.000 3.356 58 T HN 0.277 nan 8.240 nan 0.000 0.410 59 E N 1.069 121.295 120.200 0.043 0.000 2.077 59 E HA -0.019 4.331 4.350 -0.000 0.000 0.193 59 E C 2.090 178.672 176.600 -0.030 0.000 0.989 59 E CA 1.071 57.471 56.400 0.000 0.000 0.800 59 E CB -0.287 29.408 29.700 -0.009 0.000 0.746 59 E HN 0.627 nan 8.360 nan 0.000 0.452 60 K N -0.309 120.056 120.400 -0.059 0.000 2.218 60 K HA -0.188 4.132 4.320 -0.000 0.000 0.205 60 K C 0.760 177.093 176.600 -0.446 0.000 1.046 60 K CA 1.299 57.425 56.287 -0.268 0.000 0.933 60 K CB -0.037 32.241 32.500 -0.370 0.000 0.728 60 K HN 0.258 nan 8.250 nan 0.000 0.454 61 Y N -1.085 119.212 120.300 -0.004 0.000 2.467 61 Y HA 0.254 4.804 4.550 -0.000 0.000 0.250 61 Y C 1.240 177.114 175.900 -0.043 0.000 1.155 61 Y CA 0.152 58.248 58.100 -0.007 0.000 1.249 61 Y CB 1.087 39.549 38.460 0.003 0.000 1.146 61 Y HN 0.221 nan 8.280 nan 0.000 0.524 62 G N 0.890 109.709 108.800 0.031 0.000 2.179 62 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.257 62 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.257 62 G C -0.103 174.719 174.900 -0.130 0.000 1.010 62 G CA 0.129 45.207 45.100 -0.036 0.000 0.736 62 G HN 0.284 nan 8.290 nan 0.000 0.513 63 N N -0.029 118.576 118.700 -0.158 0.000 2.493 63 N HA 0.533 5.273 4.740 -0.000 0.000 0.275 63 N C 0.845 176.196 175.510 -0.265 0.000 1.186 63 N CA -0.183 52.632 53.050 -0.392 0.000 0.978 63 N CB 0.865 39.023 38.487 -0.549 0.000 1.184 63 N HN 0.330 nan 8.380 nan 0.000 0.487 64 K N 0.382 120.590 120.400 -0.319 0.000 2.706 64 K HA 0.246 4.565 4.320 -0.000 0.000 0.203 64 K C 0.787 177.362 176.600 -0.041 0.000 1.102 64 K CA -0.287 55.908 56.287 -0.154 0.000 1.058 64 K CB 0.622 33.022 32.500 -0.167 0.000 0.779 64 K HN 0.783 nan 8.250 nan 0.000 0.483 65 G N 1.435 110.279 108.800 0.074 0.000 2.634 65 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.318 65 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.318 65 G C 1.054 176.134 174.900 0.300 0.000 1.207 65 G CA 0.542 45.791 45.100 0.247 0.000 0.987 65 G HN 0.358 nan 8.290 nan 0.000 0.547 66 c N 1.753 120.452 118.600 0.165 0.000 2.491 66 c HA 0.173 4.743 4.570 -0.000 0.000 0.277 66 c C 1.940 176.101 174.090 0.120 0.000 1.455 66 c CA 0.908 57.329 56.329 0.154 0.000 1.758 66 c CB -1.288 41.273 42.510 0.084 0.000 1.745 66 c HN 0.544 nan 8.230 nan 0.000 0.558 67 N N 0.691 119.430 118.700 0.065 0.000 2.279 67 N HA 0.288 5.028 4.740 -0.000 0.000 0.226 67 N C 0.680 176.145 175.510 -0.075 0.000 1.126 67 N CA 0.792 53.842 53.050 -0.000 0.000 0.846 67 N CB 0.567 39.035 38.487 -0.032 0.000 1.050 67 N HN 0.617 nan 8.380 nan 0.000 0.502 68 G N -0.970 107.800 108.800 -0.051 0.000 2.612 68 G HA2 0.239 4.199 3.960 -0.000 0.000 0.686 68 G HA3 0.239 4.199 3.960 -0.000 0.000 0.686 68 G C -0.422 173.843 174.900 -1.058 0.000 1.274 68 G CA -0.626 44.276 45.100 -0.329 0.000 0.849 68 G HN 0.496 nan 8.290 nan 0.000 0.595 69 G N -1.638 106.141 108.800 -1.702 0.000 2.489 69 G HA2 0.714 4.674 3.960 -0.000 0.000 0.305 69 G HA3 0.714 4.674 3.960 -0.000 0.000 0.305 69 G C -1.709 172.503 174.900 -1.147 0.000 1.311 69 G CA -0.540 43.455 45.100 -1.842 0.000 0.813 69 G HN 1.060 nan 8.290 nan 0.000 0.480 70 F N 0.313 119.934 119.950 -0.548 0.000 2.443 70 F HA 0.555 5.081 4.527 -0.000 0.000 0.335 70 F C 1.540 177.279 175.800 -0.102 0.000 1.104 70 F CA -1.001 56.883 58.000 -0.194 0.000 1.013 70 F CB 2.170 41.067 39.000 -0.171 0.000 1.136 70 F HN 0.286 nan 8.300 nan 0.000 0.470 71 M N 0.577 120.255 119.600 0.131 0.000 2.149 71 M HA -0.151 4.329 4.480 -0.000 0.000 0.261 71 M C 2.200 178.085 176.300 -0.692 0.000 1.064 71 M CA 2.062 57.190 55.300 -0.287 0.000 1.102 71 M CB -0.969 31.471 32.600 -0.267 0.000 1.369 71 M HN 0.756 nan 8.290 nan 0.000 0.408 72 T N -2.961 111.392 114.554 -0.335 0.000 2.821 72 T HA -0.106 4.243 4.350 -0.000 0.000 0.267 72 T C 1.824 176.252 174.700 -0.455 0.000 1.046 72 T CA 1.723 63.532 62.100 -0.485 0.000 1.139 72 T CB -1.185 67.544 68.868 -0.232 0.000 0.871 72 T HN 0.529 nan 8.240 nan 0.000 0.454 73 T N 0.086 114.544 114.554 -0.160 0.000 2.985 73 T HA 0.384 4.733 4.350 -0.000 0.000 0.266 73 T C 2.325 176.938 174.700 -0.144 0.000 1.076 73 T CA 0.656 62.736 62.100 -0.035 0.000 1.135 73 T CB -0.666 68.274 68.868 0.121 0.000 0.890 73 T HN 0.497 nan 8.240 nan 0.000 0.480 74 A N 1.875 124.601 122.820 -0.157 0.000 1.873 74 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 74 A C 1.960 179.474 177.584 -0.116 0.000 1.193 74 A CA 1.552 53.511 52.037 -0.130 0.000 0.629 74 A CB -1.224 17.679 19.000 -0.161 0.000 0.826 74 A HN 0.445 nan 8.150 nan 0.000 0.447 75 F N -0.198 119.658 119.950 -0.157 0.000 2.126 75 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 75 F C 2.556 178.302 175.800 -0.091 0.000 1.096 75 F CA 1.587 59.482 58.000 -0.175 0.000 1.255 75 F CB -1.182 37.597 39.000 -0.367 0.000 0.997 75 F HN 0.288 nan 8.300 nan 0.000 0.479 76 Q N -0.283 119.562 119.800 0.074 0.000 2.050 76 Q HA -0.252 4.088 4.340 -0.000 0.000 0.202 76 Q C 2.183 178.223 176.000 0.067 0.000 0.980 76 Q CA 1.820 57.740 55.803 0.195 0.000 0.840 76 Q CB -1.047 27.869 28.738 0.297 0.000 0.898 76 Q HN 0.524 nan 8.270 nan 0.000 0.424 77 Y N 0.264 120.353 120.300 -0.351 0.000 2.114 77 Y HA -0.257 4.292 4.550 -0.000 0.000 0.282 77 Y C 1.746 177.531 175.900 -0.191 0.000 1.165 77 Y CA 2.168 59.955 58.100 -0.522 0.000 1.148 77 Y CB -0.376 37.608 38.460 -0.793 0.000 0.972 77 Y HN 0.197 nan 8.280 nan 0.000 0.504 78 I N -0.149 120.258 120.570 -0.272 0.000 2.226 78 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 78 I C 2.375 178.354 176.117 -0.231 0.000 1.100 78 I CA 1.550 62.661 61.300 -0.315 0.000 1.374 78 I CB -0.462 37.521 38.000 -0.028 0.000 1.057 78 I HN 0.272 nan 8.210 nan 0.000 0.413 79 I N 0.806 121.329 120.570 -0.080 0.000 2.113 79 I HA -0.313 3.857 4.170 -0.000 0.000 0.238 79 I C 2.168 178.246 176.117 -0.066 0.000 1.070 79 I CA 1.558 62.842 61.300 -0.027 0.000 1.332 79 I CB -0.544 37.498 38.000 0.069 0.000 1.044 79 I HN 0.213 nan 8.210 nan 0.000 0.402 80 D N 0.558 120.928 120.400 -0.051 0.000 2.123 80 D HA -0.213 4.426 4.640 -0.000 0.000 0.196 80 D C 1.855 178.081 176.300 -0.124 0.000 0.992 80 D CA 1.388 55.376 54.000 -0.021 0.000 0.833 80 D CB -0.564 40.313 40.800 0.129 0.000 0.954 80 D HN 0.248 nan 8.370 nan 0.000 0.455 81 N N 0.299 118.793 118.700 -0.343 0.000 2.494 81 N HA -0.089 4.651 4.740 -0.000 0.000 0.182 81 N C -0.187 175.140 175.510 -0.304 0.000 1.076 81 N CA 0.305 53.081 53.050 -0.457 0.000 0.908 81 N CB 0.064 37.906 38.487 -1.076 0.000 0.967 81 N HN -0.039 nan 8.380 nan 0.000 0.449 82 K N -1.753 118.524 120.400 -0.205 0.000 3.160 82 K HA -0.163 4.157 4.320 -0.000 0.000 0.280 82 K C -0.042 176.520 176.600 -0.064 0.000 1.154 82 K CA 0.504 56.735 56.287 -0.094 0.000 0.822 82 K CB -1.712 30.771 32.500 -0.028 0.000 1.239 82 K HN 0.470 nan 8.250 nan 0.000 0.489 83 G N -0.277 108.423 108.800 -0.166 0.000 2.336 83 G HA2 0.431 4.391 3.960 -0.000 0.000 0.300 83 G HA3 0.431 4.391 3.960 -0.000 0.000 0.300 83 G C -1.909 172.929 174.900 -0.103 0.000 1.375 83 G CA -0.585 44.493 45.100 -0.035 0.000 0.885 83 G HN 0.150 nan 8.290 nan 0.000 0.599 84 I N 0.018 120.663 120.570 0.125 0.000 2.686 84 I HA 0.474 4.644 4.170 -0.000 0.000 0.295 84 I C -1.125 175.189 176.117 0.329 0.000 1.114 84 I CA -0.987 60.442 61.300 0.215 0.000 1.038 84 I CB 2.091 40.157 38.000 0.110 0.000 1.238 84 I HN 0.494 nan 8.210 nan 0.000 0.420 85 D N 4.073 124.717 120.400 0.406 0.000 2.358 85 D HA 0.222 4.862 4.640 -0.000 0.000 0.244 85 D C -0.089 176.328 176.300 0.196 0.000 1.163 85 D CA 0.096 54.285 54.000 0.315 0.000 0.945 85 D CB 1.449 42.485 40.800 0.393 0.000 1.152 85 D HN 0.566 nan 8.370 nan 0.000 0.451 86 S N -0.189 115.614 115.700 0.172 0.000 2.585 86 S HA -0.015 4.455 4.470 -0.000 0.000 0.273 86 S C 0.919 175.585 174.600 0.110 0.000 1.339 86 S CA -0.516 57.755 58.200 0.120 0.000 1.028 86 S CB 1.321 64.588 63.200 0.112 0.000 0.906 86 S HN 0.426 nan 8.310 nan 0.000 0.528 87 D N 2.344 122.792 120.400 0.079 0.000 2.104 87 D HA -0.134 4.506 4.640 -0.000 0.000 0.194 87 D C 2.088 178.442 176.300 0.091 0.000 0.994 87 D CA 1.908 55.957 54.000 0.081 0.000 0.830 87 D CB -0.561 40.284 40.800 0.074 0.000 0.959 87 D HN 0.733 nan 8.370 nan 0.000 0.452 88 A N -0.033 122.829 122.820 0.070 0.000 1.917 88 A HA -0.209 4.110 4.320 -0.000 0.000 0.219 88 A C 2.352 179.937 177.584 0.001 0.000 1.182 88 A CA 2.774 54.837 52.037 0.043 0.000 0.633 88 A CB -0.990 18.034 19.000 0.040 0.000 0.819 88 A HN 0.424 nan 8.150 nan 0.000 0.448 89 S N -3.625 112.067 115.700 -0.014 0.000 2.470 89 S HA 0.052 4.522 4.470 -0.000 0.000 0.225 89 S C 0.482 175.028 174.600 -0.089 0.000 1.006 89 S CA 0.712 58.807 58.200 -0.175 0.000 0.934 89 S CB -0.139 62.910 63.200 -0.251 0.000 0.778 89 S HN 0.534 nan 8.310 nan 0.000 0.517 90 Y N 3.072 123.328 120.300 -0.073 0.000 2.513 90 Y HA 0.506 5.056 4.550 -0.000 0.000 0.341 90 Y C -3.004 172.901 175.900 0.008 0.000 1.075 90 Y CA -3.515 54.566 58.100 -0.032 0.000 1.190 90 Y CB 0.975 39.444 38.460 0.015 0.000 1.111 90 Y HN 0.133 nan 8.280 nan 0.000 0.644 91 P HA 0.082 nan 4.420 nan 0.000 0.274 91 P C -1.015 176.413 177.300 0.212 0.000 1.246 91 P CA -0.139 63.072 63.100 0.186 0.000 0.795 91 P CB 1.364 33.135 31.700 0.118 0.000 1.006 92 Y N 1.601 121.948 120.300 0.078 0.000 2.350 92 Y HA 0.199 4.749 4.550 -0.000 0.000 0.340 92 Y C 1.049 177.002 175.900 0.088 0.000 1.006 92 Y CA 0.187 58.326 58.100 0.066 0.000 1.166 92 Y CB 0.763 39.296 38.460 0.123 0.000 1.168 92 Y HN 0.163 nan 8.280 nan 0.000 0.502 93 K N 4.688 124.788 120.400 -0.499 0.000 2.402 93 K HA 0.329 4.649 4.320 -0.000 0.000 0.204 93 K C 0.546 176.835 176.600 -0.519 0.000 1.056 93 K CA 0.424 56.492 56.287 -0.365 0.000 1.069 93 K CB 0.352 32.758 32.500 -0.158 0.000 0.888 93 K HN 0.795 nan 8.250 nan 0.000 0.546 94 A N 1.608 123.760 122.820 -1.113 0.000 2.783 94 A HA -0.231 4.089 4.320 -0.000 0.000 0.292 94 A C 0.071 177.516 177.584 -0.232 0.000 1.495 94 A CA 1.349 53.032 52.037 -0.591 0.000 0.787 94 A CB -1.977 16.893 19.000 -0.216 0.000 1.017 94 A HN 0.363 nan 8.150 nan 0.000 0.516 95 M N -0.581 118.890 119.600 -0.216 0.000 2.569 95 M HA 0.357 4.836 4.480 -0.000 0.000 0.279 95 M C -1.272 174.994 176.300 -0.058 0.000 1.253 95 M CA -0.872 54.374 55.300 -0.091 0.000 0.867 95 M CB 1.582 34.139 32.600 -0.072 0.000 1.727 95 M HN 0.242 nan 8.290 nan 0.000 0.467 96 D N 2.775 123.165 120.400 -0.016 0.000 2.351 96 D HA 0.295 4.935 4.640 -0.000 0.000 0.251 96 D C -0.625 175.680 176.300 0.009 0.000 1.137 96 D CA 0.365 54.369 54.000 0.006 0.000 0.879 96 D CB 1.030 41.840 40.800 0.017 0.000 1.181 96 D HN 0.456 nan 8.370 nan 0.000 0.448 97 Q N 0.966 120.783 119.800 0.029 0.000 2.528 97 Q HA 0.376 4.715 4.340 -0.000 0.000 0.289 97 Q C -0.348 175.689 176.000 0.063 0.000 1.091 97 Q CA -1.020 54.809 55.803 0.044 0.000 0.797 97 Q CB 2.253 31.030 28.738 0.065 0.000 1.466 97 Q HN 0.117 nan 8.270 nan 0.000 0.436 98 K N 0.337 120.771 120.400 0.057 0.000 2.414 98 K HA 0.061 4.381 4.320 -0.000 0.000 0.272 98 K C -0.201 176.467 176.600 0.113 0.000 0.993 98 K CA -0.208 56.120 56.287 0.067 0.000 0.964 98 K CB 0.517 33.045 32.500 0.046 0.000 0.925 98 K HN 0.513 nan 8.250 nan 0.000 0.487 99 c N 3.036 121.713 118.600 0.128 0.000 2.648 99 c HA 0.026 4.596 4.570 -0.000 0.000 0.415 99 c C 0.528 174.733 174.090 0.192 0.000 1.366 99 c CA 0.116 56.568 56.329 0.204 0.000 1.756 99 c CB -0.895 41.729 42.510 0.189 0.000 2.549 99 c HN 0.741 nan 8.230 nan 0.000 0.597 100 Q N 3.626 123.566 119.800 0.233 0.000 2.129 100 Q HA 0.143 4.482 4.340 -0.000 0.000 0.274 100 Q C -0.770 175.229 176.000 -0.002 0.000 0.854 100 Q CA -0.313 55.465 55.803 -0.041 0.000 1.123 100 Q CB 0.458 28.975 28.738 -0.370 0.000 1.226 100 Q HN 0.882 nan 8.270 nan 0.000 0.454 101 Y N 1.796 122.257 120.300 0.268 0.000 2.610 101 Y HA 0.083 4.633 4.550 -0.000 0.000 0.332 101 Y C -0.392 175.616 175.900 0.181 0.000 1.201 101 Y CA 0.296 58.595 58.100 0.331 0.000 1.465 101 Y CB 0.584 39.251 38.460 0.345 0.000 1.283 101 Y HN 0.018 nan 8.280 nan 0.000 0.563 102 D N 3.520 123.536 120.400 -0.640 0.000 2.686 102 D HA 0.129 4.769 4.640 -0.000 0.000 0.249 102 D C 0.490 176.341 176.300 -0.748 0.000 1.260 102 D CA 0.049 53.761 54.000 -0.479 0.000 0.910 102 D CB 1.484 42.261 40.800 -0.039 0.000 1.323 102 D HN 0.621 nan 8.370 nan 0.000 0.561 103 S N 3.656 118.976 115.700 -0.633 0.000 2.440 103 S HA -0.274 4.196 4.470 -0.000 0.000 0.238 103 S C 1.635 176.116 174.600 -0.199 0.000 1.010 103 S CA 1.283 59.305 58.200 -0.297 0.000 0.972 103 S CB -0.340 62.859 63.200 -0.002 0.000 0.774 103 S HN 0.657 nan 8.310 nan 0.000 0.501 104 K N 0.263 120.495 120.400 -0.279 0.000 2.362 104 K HA -0.076 4.244 4.320 -0.000 0.000 0.200 104 K C 0.561 176.843 176.600 -0.531 0.000 1.046 104 K CA 1.007 57.054 56.287 -0.400 0.000 0.952 104 K CB -0.401 31.800 32.500 -0.498 0.000 0.753 104 K HN 0.534 nan 8.250 nan 0.000 0.466 105 Y N 1.431 121.673 120.300 -0.097 0.000 2.607 105 Y HA 0.272 4.822 4.550 -0.000 0.000 0.266 105 Y C 0.107 176.011 175.900 0.007 0.000 1.178 105 Y CA -0.948 57.129 58.100 -0.039 0.000 1.226 105 Y CB 0.174 38.614 38.460 -0.033 0.000 1.144 105 Y HN -0.039 nan 8.280 nan 0.000 0.528 106 R N 1.458 122.014 120.500 0.093 0.000 2.504 106 R HA 0.123 4.463 4.340 -0.000 0.000 0.291 106 R C 0.725 177.104 176.300 0.131 0.000 0.974 106 R CA 0.806 57.001 56.100 0.159 0.000 1.077 106 R CB 0.525 30.913 30.300 0.147 0.000 0.926 106 R HN 0.397 nan 8.270 nan 0.000 0.407 107 A N 3.498 126.403 122.820 0.141 0.000 2.358 107 A HA 0.426 4.746 4.320 -0.000 0.000 0.223 107 A C -0.057 177.576 177.584 0.080 0.000 1.218 107 A CA 0.631 52.730 52.037 0.103 0.000 0.942 107 A CB 0.608 19.671 19.000 0.105 0.000 1.005 107 A HN 0.783 nan 8.150 nan 0.000 0.514 108 A N -1.086 121.786 122.820 0.086 0.000 2.610 108 A HA 0.685 5.005 4.320 -0.000 0.000 0.291 108 A C -0.294 177.321 177.584 0.053 0.000 1.086 108 A CA 0.195 52.267 52.037 0.058 0.000 0.677 108 A CB 0.356 19.385 19.000 0.047 0.000 1.278 108 A HN 0.766 nan 8.150 nan 0.000 0.414 109 T N -2.619 111.952 114.554 0.029 0.000 2.888 109 T HA 0.709 5.059 4.350 -0.000 0.000 0.288 109 T C -0.631 174.068 174.700 -0.000 0.000 1.063 109 T CA -0.625 61.481 62.100 0.011 0.000 1.010 109 T CB 1.316 70.189 68.868 0.008 0.000 1.214 109 T HN 1.902 nan 8.240 nan 0.000 0.533 110 C N 1.595 120.889 119.300 -0.009 0.000 2.551 110 C HA 0.700 5.159 4.460 -0.000 0.000 0.332 110 C C 1.483 176.470 174.990 -0.006 0.000 1.139 110 C CA 0.187 59.199 59.018 -0.011 0.000 1.328 110 C CB 0.578 28.325 27.740 0.012 0.000 1.903 110 C HN 1.111 nan 8.230 nan 0.000 0.459 111 S N 3.603 119.295 115.700 -0.014 0.000 2.475 111 S HA 0.219 4.689 4.470 -0.000 0.000 0.224 111 S C 0.265 174.855 174.600 -0.018 0.000 1.042 111 S CA 0.140 58.332 58.200 -0.014 0.000 0.935 111 S CB -0.053 63.135 63.200 -0.020 0.000 0.801 111 S HN 0.936 nan 8.310 nan 0.000 0.509 112 K N -0.562 119.820 120.400 -0.029 0.000 2.615 112 K HA 0.530 4.850 4.320 -0.000 0.000 0.291 112 K C -1.841 174.724 176.600 -0.057 0.000 1.017 112 K CA -1.133 55.112 56.287 -0.070 0.000 0.882 112 K CB 0.939 33.363 32.500 -0.127 0.000 1.522 112 K HN 0.281 nan 8.250 nan 0.000 0.412 113 Y N -2.174 118.009 120.300 -0.196 0.000 2.615 113 Y HA 0.703 5.253 4.550 -0.000 0.000 0.341 113 Y C -1.411 174.299 175.900 -0.316 0.000 1.089 113 Y CA -0.946 56.956 58.100 -0.330 0.000 1.049 113 Y CB 2.244 40.550 38.460 -0.255 0.000 1.296 113 Y HN 0.550 nan 8.280 nan 0.000 0.470 114 T N 1.911 116.230 114.554 -0.391 0.000 2.841 114 T HA 0.337 4.687 4.350 -0.000 0.000 0.285 114 T C -1.171 173.428 174.700 -0.168 0.000 0.991 114 T CA -0.833 61.017 62.100 -0.416 0.000 0.966 114 T CB 1.252 69.691 68.868 -0.715 0.000 0.962 114 T HN 0.643 nan 8.240 nan 0.000 0.438 115 E N 2.395 122.579 120.200 -0.025 0.000 2.174 115 E HA 0.404 4.754 4.350 -0.000 0.000 0.282 115 E C -0.700 175.939 176.600 0.066 0.000 0.992 115 E CA -0.833 55.616 56.400 0.081 0.000 0.803 115 E CB 1.051 30.811 29.700 0.100 0.000 1.090 115 E HN 0.213 nan 8.360 nan 0.000 0.396 116 L N 4.707 125.992 121.223 0.104 0.000 2.399 116 L HA 0.327 4.667 4.340 -0.000 0.000 0.266 116 L C -1.981 174.950 176.870 0.101 0.000 1.114 116 L CA -2.102 52.799 54.840 0.102 0.000 0.804 116 L CB -0.069 42.055 42.059 0.107 0.000 1.146 116 L HN 0.417 nan 8.230 nan 0.000 0.451 117 P HA -0.007 nan 4.420 nan 0.000 0.271 117 P C -0.847 176.536 177.300 0.139 0.000 1.216 117 P CA -0.312 62.857 63.100 0.115 0.000 0.776 117 P CB 0.176 31.933 31.700 0.096 0.000 0.881 118 Y N 2.313 122.652 120.300 0.066 0.000 2.810 118 Y HA 0.168 4.718 4.550 -0.000 0.000 0.332 118 Y C 1.703 177.642 175.900 0.065 0.000 1.243 118 Y CA 1.816 59.961 58.100 0.076 0.000 1.537 118 Y CB -0.321 38.184 38.460 0.073 0.000 1.265 118 Y HN 0.866 nan 8.280 nan 0.000 0.572 119 G N 4.784 113.179 108.800 -0.675 0.000 2.175 119 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.265 119 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.265 119 G C 0.228 175.048 174.900 -0.132 0.000 0.979 119 G CA 0.175 44.962 45.100 -0.520 0.000 0.663 119 G HN 0.584 nan 8.290 nan 0.000 0.533 120 R N 0.721 121.190 120.500 -0.052 0.000 2.419 120 R HA 0.296 4.636 4.340 -0.000 0.000 0.305 120 R C 1.137 177.464 176.300 0.045 0.000 1.242 120 R CA -0.155 55.959 56.100 0.023 0.000 1.105 120 R CB 0.326 30.655 30.300 0.048 0.000 1.116 120 R HN 0.601 nan 8.270 nan 0.000 0.523 121 E N 0.983 121.240 120.200 0.096 0.000 2.285 121 E HA -0.150 4.199 4.350 -0.000 0.000 0.194 121 E C 0.906 177.643 176.600 0.228 0.000 0.997 121 E CA 0.978 57.522 56.400 0.241 0.000 0.845 121 E CB 0.359 30.266 29.700 0.344 0.000 0.782 121 E HN 0.534 nan 8.360 nan 0.000 0.491 122 D N 0.684 121.148 120.400 0.108 0.000 2.117 122 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 122 D C 1.986 178.327 176.300 0.067 0.000 0.982 122 D CA 0.785 54.820 54.000 0.058 0.000 0.828 122 D CB -0.510 40.309 40.800 0.030 0.000 0.967 122 D HN 0.061 nan 8.370 nan 0.000 0.464 123 V N 0.691 120.648 119.914 0.072 0.000 2.427 123 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 123 V C 2.600 178.742 176.094 0.081 0.000 1.051 123 V CA 1.073 63.416 62.300 0.072 0.000 1.048 123 V CB -0.625 31.238 31.823 0.068 0.000 0.666 123 V HN 0.131 nan 8.190 nan 0.000 0.456 124 L N 0.645 121.912 121.223 0.074 0.000 2.046 124 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 124 L C 2.429 179.388 176.870 0.149 0.000 1.077 124 L CA 2.176 57.027 54.840 0.019 0.000 0.747 124 L CB -0.864 41.070 42.059 -0.207 0.000 0.896 124 L HN 0.287 nan 8.230 nan 0.000 0.432 125 K N -0.480 120.092 120.400 0.288 0.000 2.032 125 K HA -0.278 4.042 4.320 -0.000 0.000 0.209 125 K C 2.160 178.832 176.600 0.121 0.000 1.048 125 K CA 1.971 58.344 56.287 0.143 0.000 0.927 125 K CB -0.264 32.121 32.500 -0.193 0.000 0.712 125 K HN 0.540 nan 8.250 nan 0.000 0.441 126 E N -0.206 120.048 120.200 0.090 0.000 2.085 126 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 126 E C 1.774 178.436 176.600 0.104 0.000 0.994 126 E CA 1.124 57.580 56.400 0.094 0.000 0.801 126 E CB -0.137 29.604 29.700 0.068 0.000 0.743 126 E HN 0.449 nan 8.360 nan 0.000 0.453 127 A N 0.438 123.305 122.820 0.078 0.000 1.898 127 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 127 A C 2.401 179.991 177.584 0.009 0.000 1.181 127 A CA 1.410 53.430 52.037 -0.028 0.000 0.620 127 A CB -0.632 18.347 19.000 -0.035 0.000 0.819 127 A HN 0.225 nan 8.150 nan 0.000 0.442 128 V N -0.126 119.898 119.914 0.183 0.000 2.343 128 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 128 V C 3.046 179.467 176.094 0.545 0.000 1.051 128 V CA 1.959 64.486 62.300 0.379 0.000 1.036 128 V CB -1.223 30.933 31.823 0.555 0.000 0.654 128 V HN 0.615 nan 8.190 nan 0.000 0.451 129 A N 0.290 123.380 122.820 0.450 0.000 1.873 129 A HA -0.181 4.138 4.320 -0.000 0.000 0.215 129 A C 2.001 179.766 177.584 0.302 0.000 1.186 129 A CA 2.092 54.331 52.037 0.336 0.000 0.616 129 A CB -0.450 18.726 19.000 0.293 0.000 0.823 129 A HN 0.593 nan 8.150 nan 0.000 0.442 130 N N -1.336 117.491 118.700 0.212 0.000 2.368 130 N HA 0.055 4.795 4.740 -0.000 0.000 0.178 130 N C 1.262 176.818 175.510 0.076 0.000 1.076 130 N CA 0.643 53.777 53.050 0.140 0.000 0.889 130 N CB 0.253 38.785 38.487 0.076 0.000 1.040 130 N HN 0.345 nan 8.380 nan 0.000 0.463 131 K N -0.289 120.086 120.400 -0.042 0.000 2.344 131 K HA 0.373 4.693 4.320 -0.000 0.000 0.200 131 K C 1.054 177.423 176.600 -0.386 0.000 1.132 131 K CA 0.528 56.648 56.287 -0.278 0.000 0.935 131 K CB 1.013 33.071 32.500 -0.736 0.000 1.089 131 K HN 0.166 nan 8.250 nan 0.000 0.496 132 G N 1.321 109.879 108.800 -0.403 0.000 2.346 132 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.294 132 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.294 132 G C -3.132 171.425 174.900 -0.571 0.000 1.294 132 G CA -1.179 43.346 45.100 -0.959 0.000 0.962 132 G HN -0.224 nan 8.290 nan 0.000 0.508 133 P HA 0.375 nan 4.420 nan 0.000 0.266 133 P C -0.245 177.003 177.300 -0.086 0.000 1.193 133 P CA -0.086 62.903 63.100 -0.185 0.000 0.770 133 P CB 0.934 32.550 31.700 -0.139 0.000 0.836 134 V N 2.845 122.762 119.914 0.005 0.000 2.540 134 V HA 0.227 4.347 4.120 -0.000 0.000 0.302 134 V C 0.131 176.251 176.094 0.043 0.000 1.035 134 V CA -0.505 61.827 62.300 0.052 0.000 0.873 134 V CB 1.960 33.802 31.823 0.032 0.000 0.992 134 V HN 0.420 nan 8.190 nan 0.000 0.428 135 S N 3.613 119.380 115.700 0.112 0.000 2.531 135 S HA 0.519 4.989 4.470 -0.000 0.000 0.279 135 S C -0.107 174.484 174.600 -0.015 0.000 1.305 135 S CA -0.381 57.861 58.200 0.070 0.000 1.058 135 S CB 0.971 64.277 63.200 0.177 0.000 0.899 135 S HN 0.892 nan 8.310 nan 0.000 0.493 136 V N 0.673 120.516 119.914 -0.118 0.000 3.078 136 V HA 1.011 5.130 4.120 -0.000 0.000 0.311 136 V C 0.155 176.068 176.094 -0.301 0.000 1.138 136 V CA -1.035 61.127 62.300 -0.230 0.000 1.007 136 V CB 1.604 33.267 31.823 -0.267 0.000 1.045 136 V HN 0.798 nan 8.190 nan 0.000 0.432 137 G N 0.700 109.211 108.800 -0.482 0.000 2.389 137 G HA2 0.742 4.702 3.960 -0.000 0.000 0.328 137 G HA3 0.742 4.702 3.960 -0.000 0.000 0.328 137 G C -0.535 174.157 174.900 -0.346 0.000 1.133 137 G CA -0.179 44.645 45.100 -0.459 0.000 0.891 137 G HN 1.920 nan 8.290 nan 0.000 0.485 138 V N -0.992 118.785 119.914 -0.228 0.000 3.130 138 V HA 0.697 4.817 4.120 -0.000 0.000 0.310 138 V C -1.182 174.849 176.094 -0.106 0.000 1.158 138 V CA -1.316 60.895 62.300 -0.147 0.000 1.029 138 V CB 2.171 33.932 31.823 -0.103 0.000 1.057 138 V HN 0.593 nan 8.190 nan 0.000 0.436 139 D N 1.984 122.349 120.400 -0.058 0.000 2.339 139 D HA 0.661 5.301 4.640 -0.000 0.000 0.241 139 D C 0.504 176.753 176.300 -0.084 0.000 1.183 139 D CA 0.384 54.367 54.000 -0.028 0.000 0.859 139 D CB 1.409 42.245 40.800 0.060 0.000 1.067 139 D HN 1.018 nan 8.370 nan 0.000 0.484 140 A N 4.568 127.230 122.820 -0.262 0.000 2.538 140 A HA 0.143 4.463 4.320 -0.000 0.000 0.269 140 A C 1.326 178.823 177.584 -0.145 0.000 1.231 140 A CA -0.420 51.254 52.037 -0.605 0.000 0.948 140 A CB -0.047 18.192 19.000 -1.269 0.000 1.110 140 A HN 0.494 nan 8.150 nan 0.000 0.529 141 R N 1.684 122.087 120.500 -0.162 0.000 4.609 141 R HA 0.148 4.488 4.340 -0.000 0.000 0.235 141 R C -0.958 175.085 176.300 -0.428 0.000 1.836 141 R CA 0.094 56.075 56.100 -0.197 0.000 1.564 141 R CB -0.489 29.670 30.300 -0.235 0.000 1.382 141 R HN 0.483 nan 8.270 nan 0.000 0.776 142 H N -0.891 118.349 119.070 0.284 0.000 2.856 142 H HA 0.165 4.720 4.556 -0.000 0.000 0.355 142 H C -2.081 173.497 175.328 0.417 0.000 1.079 142 H CA -2.168 54.057 56.048 0.294 0.000 1.240 142 H CB 2.093 32.043 29.762 0.314 0.000 1.701 142 H HN 0.020 nan 8.280 nan 0.000 0.527 143 P HA -0.206 nan 4.420 nan 0.000 0.217 143 P C 1.566 179.144 177.300 0.463 0.000 1.148 143 P CA 1.884 65.186 63.100 0.335 0.000 0.828 143 P CB 0.237 32.051 31.700 0.190 0.000 0.783 144 S N -1.807 114.183 115.700 0.484 0.000 2.419 144 S HA -0.194 4.275 4.470 -0.000 0.000 0.233 144 S C 1.888 176.879 174.600 0.652 0.000 1.016 144 S CA 0.730 59.243 58.200 0.522 0.000 0.974 144 S CB -1.691 61.805 63.200 0.495 0.000 0.786 144 S HN 0.083 nan 8.310 nan 0.000 0.492 145 F N 1.422 121.680 119.950 0.514 0.000 2.098 145 F HA 0.119 4.646 4.527 -0.000 0.000 0.294 145 F C 1.815 177.849 175.800 0.390 0.000 1.107 145 F CA 1.195 59.307 58.000 0.187 0.000 1.234 145 F CB -0.346 38.731 39.000 0.128 0.000 1.002 145 F HN 0.157 nan 8.300 nan 0.000 0.472 146 F N 0.338 120.699 119.950 0.686 0.000 2.202 146 F HA -0.170 4.357 4.527 -0.000 0.000 0.301 146 F C 1.757 177.789 175.800 0.387 0.000 1.082 146 F CA 1.083 59.465 58.000 0.637 0.000 1.313 146 F CB -0.425 38.792 39.000 0.362 0.000 1.024 146 F HN -0.076 nan 8.300 nan 0.000 0.495 147 L N -1.121 120.368 121.223 0.444 0.000 2.653 147 L HA 0.041 4.381 4.340 -0.000 0.000 0.231 147 L C -0.017 176.918 176.870 0.110 0.000 1.153 147 L CA -0.451 54.530 54.840 0.235 0.000 0.933 147 L CB -0.809 41.377 42.059 0.212 0.000 1.175 147 L HN 0.065 nan 8.230 nan 0.000 0.473 148 Y N 1.555 121.810 120.300 -0.075 0.000 2.610 148 Y HA -0.055 4.495 4.550 -0.000 0.000 0.332 148 Y C 1.257 176.982 175.900 -0.291 0.000 1.201 148 Y CA 0.532 58.511 58.100 -0.202 0.000 1.465 148 Y CB 0.427 38.619 38.460 -0.446 0.000 1.283 148 Y HN 0.047 nan 8.280 nan 0.000 0.563 149 R N 2.464 122.385 120.500 -0.965 0.000 2.302 149 R HA 0.220 4.560 4.340 -0.000 0.000 0.187 149 R C -0.358 175.365 176.300 -0.962 0.000 0.904 149 R CA 0.810 56.457 56.100 -0.754 0.000 1.105 149 R CB 0.252 30.324 30.300 -0.380 0.000 1.239 149 R HN 0.692 nan 8.270 nan 0.000 0.620 150 S N -1.224 113.841 115.700 -1.057 0.000 2.611 150 S HA 0.645 5.115 4.470 -0.000 0.000 0.268 150 S C 0.039 174.475 174.600 -0.274 0.000 1.156 150 S CA -0.205 57.651 58.200 -0.573 0.000 0.817 150 S CB 2.053 65.080 63.200 -0.287 0.000 1.122 150 S HN 0.536 nan 8.310 nan 0.000 0.466 151 G N -0.395 108.375 108.800 -0.050 0.000 2.632 151 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.224 151 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.224 151 G C -0.789 174.215 174.900 0.172 0.000 1.341 151 G CA -0.421 44.707 45.100 0.047 0.000 0.880 151 G HN 1.760 nan 8.290 nan 0.000 0.566 152 V N 0.910 120.910 119.914 0.144 0.000 2.383 152 V HA 0.439 4.559 4.120 -0.000 0.000 0.275 152 V C 0.252 176.498 176.094 0.253 0.000 1.036 152 V CA -0.307 62.094 62.300 0.168 0.000 0.889 152 V CB 1.073 32.976 31.823 0.134 0.000 0.985 152 V HN 0.818 nan 8.190 nan 0.000 0.459 153 Y N 6.296 126.675 120.300 0.131 0.000 2.496 153 Y HA 0.376 4.926 4.550 -0.000 0.000 0.334 153 Y C -0.765 175.234 175.900 0.164 0.000 1.080 153 Y CA -0.330 57.859 58.100 0.148 0.000 1.355 153 Y CB 0.310 38.743 38.460 -0.045 0.000 1.193 153 Y HN 0.636 nan 8.280 nan 0.000 0.523 154 Y N 5.767 125.790 120.300 -0.462 0.000 2.331 154 Y HA 0.362 4.912 4.550 -0.000 0.000 0.326 154 Y C -1.475 174.159 175.900 -0.444 0.000 1.020 154 Y CA -1.008 56.790 58.100 -0.502 0.000 1.136 154 Y CB 1.052 39.298 38.460 -0.357 0.000 1.157 154 Y HN 0.647 nan 8.280 nan 0.000 0.444 155 E N 8.544 128.363 120.200 -0.635 0.000 2.102 155 E HA 0.454 4.804 4.350 -0.000 0.000 0.263 155 E C -2.440 173.900 176.600 -0.434 0.000 0.894 155 E CA -2.998 53.125 56.400 -0.462 0.000 0.746 155 E CB 1.669 31.139 29.700 -0.382 0.000 1.129 155 E HN 0.392 nan 8.360 nan 0.000 0.416 156 P HA -0.134 nan 4.420 nan 0.000 0.217 156 P C 0.453 177.669 177.300 -0.140 0.000 1.148 156 P CA 1.156 64.200 63.100 -0.094 0.000 0.828 156 P CB 0.352 32.084 31.700 0.053 0.000 0.783 157 S N -2.228 113.344 115.700 -0.213 0.000 2.603 157 S HA 0.010 4.480 4.470 -0.000 0.000 0.220 157 S C 0.894 175.323 174.600 -0.284 0.000 0.967 157 S CA -0.085 57.994 58.200 -0.202 0.000 0.920 157 S CB -0.992 62.110 63.200 -0.162 0.000 0.773 157 S HN 0.209 nan 8.310 nan 0.000 0.529 158 c N 3.407 121.779 118.600 -0.380 0.000 2.644 158 c HA 0.499 5.069 4.570 -0.000 0.000 0.417 158 c C 1.273 175.290 174.090 -0.122 0.000 1.304 158 c CA -0.289 55.878 56.329 -0.270 0.000 2.035 158 c CB -0.082 42.115 42.510 -0.521 0.000 2.673 158 c HN 0.613 nan 8.230 nan 0.000 0.602 159 T N 1.713 116.273 114.554 0.010 0.000 2.940 159 T HA 0.379 4.729 4.350 -0.000 0.000 0.288 159 T C 0.038 174.749 174.700 0.018 0.000 1.045 159 T CA -0.565 61.551 62.100 0.027 0.000 1.018 159 T CB 1.306 70.220 68.868 0.077 0.000 1.151 159 T HN 0.685 nan 8.240 nan 0.000 0.529 160 Q N 0.467 120.302 119.800 0.058 0.000 2.247 160 Q HA 0.217 4.557 4.340 -0.000 0.000 0.205 160 Q C -0.336 175.739 176.000 0.125 0.000 0.896 160 Q CA -0.132 55.719 55.803 0.080 0.000 0.950 160 Q CB 0.090 28.914 28.738 0.144 0.000 1.054 160 Q HN 0.439 nan 8.270 nan 0.000 0.482 161 N N 1.046 119.810 118.700 0.107 0.000 2.443 161 N HA 0.180 4.920 4.740 -0.000 0.000 0.269 161 N C -0.571 175.001 175.510 0.103 0.000 0.985 161 N CA -0.177 52.954 53.050 0.136 0.000 0.921 161 N CB 2.304 40.861 38.487 0.117 0.000 1.195 161 N HN -0.035 nan 8.380 nan 0.000 0.492 162 V N 0.844 120.840 119.914 0.138 0.000 2.743 162 V HA 0.560 4.680 4.120 -0.000 0.000 0.301 162 V C 0.408 176.559 176.094 0.094 0.000 1.057 162 V CA -0.465 61.873 62.300 0.063 0.000 1.006 162 V CB 1.371 33.157 31.823 -0.062 0.000 1.024 162 V HN 0.805 nan 8.190 nan 0.000 0.473 163 N N 0.166 118.894 118.700 0.047 0.000 2.081 163 N HA 0.256 4.996 4.740 -0.000 0.000 0.230 163 N C -0.446 175.126 175.510 0.104 0.000 1.351 163 N CA -0.231 52.855 53.050 0.060 0.000 0.840 163 N CB -0.003 38.498 38.487 0.024 0.000 1.189 163 N HN 0.944 nan 8.380 nan 0.000 0.503 164 H N -0.375 118.648 119.070 -0.077 0.000 3.026 164 H HA 0.669 5.225 4.556 -0.000 0.000 0.352 164 H C -1.053 174.196 175.328 -0.132 0.000 1.090 164 H CA -0.813 55.167 56.048 -0.113 0.000 1.268 164 H CB 1.662 31.269 29.762 -0.259 0.000 1.816 164 H HN 0.207 nan 8.280 nan 0.000 0.518 165 G N 3.234 111.775 108.800 -0.430 0.000 2.335 165 G HA2 0.573 4.533 3.960 -0.000 0.000 0.316 165 G HA3 0.573 4.533 3.960 -0.000 0.000 0.316 165 G C -0.676 173.863 174.900 -0.602 0.000 1.129 165 G CA 0.036 44.918 45.100 -0.363 0.000 0.899 165 G HN 0.742 nan 8.290 nan 0.000 0.448 166 V N 0.341 119.985 119.914 -0.449 0.000 3.084 166 V HA 0.874 4.994 4.120 -0.000 0.000 0.311 166 V C -1.265 174.702 176.094 -0.212 0.000 1.311 166 V CA -1.336 60.727 62.300 -0.394 0.000 1.062 166 V CB 1.691 33.265 31.823 -0.415 0.000 1.113 166 V HN 0.732 nan 8.190 nan 0.000 0.468 167 L N 0.520 121.652 121.223 -0.152 0.000 2.438 167 L HA 0.767 5.107 4.340 -0.000 0.000 0.270 167 L C -0.828 176.044 176.870 0.004 0.000 0.972 167 L CA -0.344 54.461 54.840 -0.059 0.000 0.831 167 L CB 1.935 43.975 42.059 -0.031 0.000 1.273 167 L HN 0.634 nan 8.230 nan 0.000 0.405 168 V N 5.944 125.870 119.914 0.021 0.000 2.408 168 V HA 0.190 4.309 4.120 -0.000 0.000 0.267 168 V C 0.880 177.097 176.094 0.206 0.000 1.047 168 V CA 0.165 62.532 62.300 0.113 0.000 0.937 168 V CB 1.204 33.032 31.823 0.007 0.000 0.999 168 V HN 0.681 nan 8.190 nan 0.000 0.472 169 V N 2.149 122.243 119.914 0.300 0.000 3.483 169 V HA 0.821 4.941 4.120 -0.000 0.000 0.301 169 V C 0.644 177.009 176.094 0.451 0.000 1.389 169 V CA 0.736 63.265 62.300 0.382 0.000 1.101 169 V CB -0.159 31.879 31.823 0.359 0.000 0.971 169 V HN 0.967 nan 8.190 nan 0.000 0.434 170 G N -0.045 108.999 108.800 0.406 0.000 2.325 170 G HA2 0.534 4.494 3.960 -0.000 0.000 0.295 170 G HA3 0.534 4.494 3.960 -0.000 0.000 0.295 170 G C -1.555 173.580 174.900 0.392 0.000 1.274 170 G CA -0.125 45.127 45.100 0.255 0.000 0.857 170 G HN 1.036 nan 8.290 nan 0.000 0.499 171 Y N -2.583 117.776 120.300 0.099 0.000 2.713 171 Y HA 0.869 5.419 4.550 -0.000 0.000 0.335 171 Y C 0.246 175.863 175.900 -0.472 0.000 1.222 171 Y CA -0.468 57.528 58.100 -0.174 0.000 1.061 171 Y CB 1.197 39.485 38.460 -0.287 0.000 1.314 171 Y HN 1.962 nan 8.280 nan 0.000 0.453 172 G N 0.115 108.440 108.800 -0.792 0.000 2.364 172 G HA2 0.435 4.395 3.960 -0.000 0.000 0.286 172 G HA3 0.435 4.395 3.960 -0.000 0.000 0.286 172 G C -2.533 171.797 174.900 -0.949 0.000 1.241 172 G CA -0.376 44.257 45.100 -0.778 0.000 0.887 172 G HN 1.229 nan 8.290 nan 0.000 0.484 173 D N -1.016 119.128 120.400 -0.426 0.000 2.857 173 D HA 0.453 5.093 4.640 -0.000 0.000 0.227 173 D C -1.586 174.833 176.300 0.199 0.000 1.192 173 D CA -0.647 53.298 54.000 -0.092 0.000 0.857 173 D CB 2.601 43.347 40.800 -0.090 0.000 1.645 173 D HN 0.512 nan 8.370 nan 0.000 0.482 174 L N 2.700 124.089 121.223 0.277 0.000 2.297 174 L HA 0.309 4.648 4.340 -0.000 0.000 0.277 174 L C -0.238 176.677 176.870 0.076 0.000 1.040 174 L CA -0.300 54.642 54.840 0.170 0.000 0.867 174 L CB -0.684 41.453 42.059 0.129 0.000 1.244 174 L HN 0.459 nan 8.230 nan 0.000 0.433 175 N N 4.156 122.883 118.700 0.044 0.000 2.727 175 N HA -0.216 4.524 4.740 -0.000 0.000 0.251 175 N C 1.064 176.576 175.510 0.003 0.000 1.040 175 N CA 1.050 54.109 53.050 0.014 0.000 0.712 175 N CB -1.229 37.262 38.487 0.007 0.000 0.912 175 N HN 1.077 nan 8.380 nan 0.000 0.545 176 G N -0.925 107.873 108.800 -0.003 0.000 2.284 176 G HA2 -0.374 3.585 3.960 -0.000 0.000 0.261 176 G HA3 -0.374 3.585 3.960 -0.000 0.000 0.261 176 G C 0.068 174.952 174.900 -0.026 0.000 0.997 176 G CA 0.731 45.818 45.100 -0.023 0.000 0.621 176 G HN 0.397 nan 8.290 nan 0.000 0.534 177 K N 2.231 122.632 120.400 0.002 0.000 2.278 177 K HA 0.260 4.580 4.320 -0.000 0.000 0.289 177 K C 0.540 177.164 176.600 0.040 0.000 1.080 177 K CA 0.036 56.329 56.287 0.010 0.000 0.934 177 K CB 0.582 33.101 32.500 0.032 0.000 1.093 177 K HN 0.618 nan 8.250 nan 0.000 0.459 178 E N 2.331 122.504 120.200 -0.045 0.000 2.383 178 E HA 0.106 4.456 4.350 -0.000 0.000 0.264 178 E C -0.459 176.095 176.600 -0.077 0.000 1.050 178 E CA -0.016 56.296 56.400 -0.147 0.000 0.896 178 E CB 0.488 30.048 29.700 -0.234 0.000 0.982 178 E HN 0.430 nan 8.360 nan 0.000 0.424 179 Y N -1.118 119.076 120.300 -0.176 0.000 2.625 179 Y HA 0.538 5.088 4.550 -0.000 0.000 0.338 179 Y C -1.594 174.184 175.900 -0.204 0.000 1.123 179 Y CA -1.589 56.434 58.100 -0.129 0.000 1.046 179 Y CB 0.830 39.298 38.460 0.014 0.000 1.299 179 Y HN 0.431 nan 8.280 nan 0.000 0.464 180 W N 3.069 124.587 121.300 0.362 0.000 2.433 180 W HA 0.562 5.222 4.660 -0.000 0.000 0.315 180 W C -0.969 175.802 176.519 0.419 0.000 1.087 180 W CA -0.866 56.669 57.345 0.316 0.000 1.205 180 W CB 1.801 31.384 29.460 0.205 0.000 1.288 180 W HN 0.468 nan 8.180 nan 0.000 0.504 181 L N 5.406 127.026 121.223 0.662 0.000 2.283 181 L HA 0.490 4.830 4.340 -0.000 0.000 0.287 181 L C -0.661 176.443 176.870 0.391 0.000 1.073 181 L CA -0.325 54.798 54.840 0.472 0.000 0.822 181 L CB 0.284 42.584 42.059 0.401 0.000 1.186 181 L HN 0.182 nan 8.230 nan 0.000 0.436 182 V N 5.702 125.802 119.914 0.312 0.000 2.448 182 V HA 0.391 4.510 4.120 -0.000 0.000 0.295 182 V C 0.006 176.164 176.094 0.108 0.000 1.025 182 V CA -0.921 61.492 62.300 0.187 0.000 0.859 182 V CB 1.626 33.504 31.823 0.092 0.000 0.988 182 V HN 0.658 nan 8.190 nan 0.000 0.431 183 K N 3.993 124.374 120.400 -0.030 0.000 2.262 183 K HA 0.317 4.637 4.320 -0.000 0.000 0.282 183 K C -0.262 176.092 176.600 -0.409 0.000 1.066 183 K CA -0.345 55.690 56.287 -0.420 0.000 0.901 183 K CB 0.616 32.962 32.500 -0.257 0.000 1.089 183 K HN 0.698 nan 8.250 nan 0.000 0.476 184 N N 0.638 119.023 118.700 -0.526 0.000 2.478 184 N HA 0.177 4.917 4.740 -0.000 0.000 0.275 184 N C -0.469 174.703 175.510 -0.563 0.000 1.221 184 N CA -0.409 52.261 53.050 -0.632 0.000 0.979 184 N CB 1.339 39.232 38.487 -0.989 0.000 1.202 184 N HN 0.516 nan 8.380 nan 0.000 0.564 185 S N -0.459 114.865 115.700 -0.627 0.000 2.661 185 S HA 0.273 4.743 4.470 -0.000 0.000 0.245 185 S C -0.534 173.917 174.600 -0.248 0.000 1.117 185 S CA -0.654 57.218 58.200 -0.547 0.000 1.091 185 S CB -0.483 62.295 63.200 -0.703 0.000 0.887 185 S HN 0.523 nan 8.310 nan 0.000 0.491 186 W N 2.253 123.353 121.300 -0.333 0.000 2.862 186 W HA 0.623 5.282 4.660 -0.000 0.000 0.426 186 W C 1.104 177.714 176.519 0.153 0.000 0.950 186 W CA -0.672 56.558 57.345 -0.191 0.000 2.150 186 W CB -0.514 28.785 29.460 -0.268 0.000 1.161 186 W HN 0.696 nan 8.180 nan 0.000 0.696 187 G N 0.493 109.489 108.800 0.326 0.000 2.828 187 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.463 187 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.463 187 G C 0.728 175.796 174.900 0.280 0.000 1.394 187 G CA 0.023 45.321 45.100 0.331 0.000 0.862 187 G HN 0.418 nan 8.290 nan 0.000 0.540 188 H N 0.705 119.860 119.070 0.141 0.000 2.495 188 H HA 0.025 4.581 4.556 -0.000 0.000 0.287 188 H C 2.384 177.797 175.328 0.143 0.000 1.033 188 H CA 1.683 57.810 56.048 0.131 0.000 1.307 188 H CB 0.112 29.926 29.762 0.087 0.000 1.401 188 H HN 0.562 nan 8.280 nan 0.000 0.555 189 N N -0.385 118.432 118.700 0.195 0.000 2.457 189 N HA -0.067 4.673 4.740 -0.000 0.000 0.180 189 N C 0.141 175.730 175.510 0.131 0.000 1.050 189 N CA -0.197 52.930 53.050 0.129 0.000 0.906 189 N CB 0.121 38.696 38.487 0.146 0.000 0.968 189 N HN 0.094 nan 8.380 nan 0.000 0.445 190 F N 1.798 121.808 119.950 0.100 0.000 2.456 190 F HA 0.331 4.858 4.527 -0.000 0.000 0.358 190 F C 1.315 177.138 175.800 0.039 0.000 1.095 190 F CA 0.266 58.339 58.000 0.121 0.000 1.216 190 F CB 0.094 39.217 39.000 0.205 0.000 1.125 190 F HN 0.173 nan 8.300 nan 0.000 0.549 191 G N 5.305 113.501 108.800 -1.005 0.000 2.574 191 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.286 191 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.286 191 G C -0.395 174.330 174.900 -0.292 0.000 1.212 191 G CA 0.348 45.003 45.100 -0.741 0.000 0.979 191 G HN 0.819 nan 8.290 nan 0.000 0.557 192 E N 2.204 122.360 120.200 -0.073 0.000 1.998 192 E HA 0.439 4.789 4.350 -0.000 0.000 0.257 192 E C 0.081 176.684 176.600 0.005 0.000 1.038 192 E CA 0.209 56.582 56.400 -0.046 0.000 0.869 192 E CB 0.046 29.758 29.700 0.020 0.000 1.135 192 E HN 0.524 nan 8.360 nan 0.000 0.430 193 E N 1.205 121.288 120.200 -0.195 0.000 2.476 193 E HA -0.303 4.047 4.350 -0.000 0.000 0.251 193 E C 0.722 177.335 176.600 0.023 0.000 1.130 193 E CA 0.329 56.479 56.400 -0.417 0.000 0.736 193 E CB -1.448 28.182 29.700 -0.117 0.000 1.298 193 E HN 0.990 nan 8.360 nan 0.000 0.400 194 G N -1.356 107.487 108.800 0.071 0.000 2.176 194 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.232 194 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.232 194 G C -0.151 174.744 174.900 -0.008 0.000 0.986 194 G CA 0.301 45.475 45.100 0.124 0.000 0.643 194 G HN 0.306 nan 8.290 nan 0.000 0.522 195 Y N -0.502 119.881 120.300 0.138 0.000 2.487 195 Y HA 0.786 5.336 4.550 -0.000 0.000 0.337 195 Y C 0.408 176.349 175.900 0.068 0.000 1.076 195 Y CA -0.979 57.181 58.100 0.100 0.000 1.115 195 Y CB 1.904 40.391 38.460 0.045 0.000 1.235 195 Y HN 0.233 nan 8.280 nan 0.000 0.468 196 I N 1.993 122.612 120.570 0.081 0.000 2.582 196 I HA 0.514 4.684 4.170 -0.000 0.000 0.292 196 I C -1.247 174.731 176.117 -0.231 0.000 1.066 196 I CA -0.973 60.095 61.300 -0.386 0.000 1.053 196 I CB 1.364 38.910 38.000 -0.757 0.000 1.241 196 I HN 0.636 nan 8.210 nan 0.000 0.421 197 R N 7.734 128.053 120.500 -0.301 0.000 2.207 197 R HA 0.554 4.894 4.340 -0.000 0.000 0.334 197 R C -0.960 175.338 176.300 -0.003 0.000 1.013 197 R CA -0.273 55.755 56.100 -0.121 0.000 0.858 197 R CB 1.263 31.321 30.300 -0.404 0.000 1.094 197 R HN 0.564 nan 8.270 nan 0.000 0.457 198 M N 1.998 121.730 119.600 0.220 0.000 2.336 198 M HA 0.381 4.861 4.480 -0.000 0.000 0.342 198 M C 0.124 176.653 176.300 0.381 0.000 1.128 198 M CA -0.904 54.603 55.300 0.345 0.000 1.016 198 M CB 2.133 34.975 32.600 0.402 0.000 1.665 198 M HN 0.661 nan 8.290 nan 0.000 0.445 199 A N 3.220 126.210 122.820 0.284 0.000 2.580 199 A HA 0.098 4.418 4.320 -0.000 0.000 0.244 199 A C -0.005 177.703 177.584 0.207 0.000 1.045 199 A CA 0.580 52.712 52.037 0.158 0.000 0.761 199 A CB -0.045 18.948 19.000 -0.012 0.000 0.962 199 A HN 0.907 nan 8.150 nan 0.000 0.512 200 R N 2.543 123.038 120.500 -0.007 0.000 2.664 200 R HA 0.379 4.719 4.340 -0.000 0.000 0.286 200 R C -0.164 176.076 176.300 -0.099 0.000 0.967 200 R CA -0.538 55.429 56.100 -0.222 0.000 0.933 200 R CB 0.519 30.276 30.300 -0.904 0.000 1.146 200 R HN 0.824 nan 8.270 nan 0.000 0.468 201 N N 2.175 120.875 118.700 -0.000 0.000 2.735 201 N HA -0.157 4.582 4.740 -0.000 0.000 0.248 201 N C -1.126 174.414 175.510 0.050 0.000 1.083 201 N CA 0.868 53.927 53.050 0.015 0.000 0.703 201 N CB -0.415 38.029 38.487 -0.072 0.000 1.005 201 N HN 0.580 nan 8.380 nan 0.000 0.550 202 K N 0.098 120.574 120.400 0.127 0.000 3.167 202 K HA 0.356 4.676 4.320 -0.000 0.000 0.208 202 K C 0.886 177.627 176.600 0.235 0.000 1.159 202 K CA 0.287 56.674 56.287 0.168 0.000 1.018 202 K CB -0.066 32.552 32.500 0.197 0.000 0.927 202 K HN 0.414 nan 8.250 nan 0.000 0.476 203 G N 2.558 111.460 108.800 0.171 0.000 2.256 203 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.272 203 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.272 203 G C 0.154 175.143 174.900 0.148 0.000 1.076 203 G CA 0.321 45.512 45.100 0.151 0.000 0.882 203 G HN 0.501 nan 8.290 nan 0.000 0.497 204 N N -1.265 117.524 118.700 0.149 0.000 2.738 204 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 204 N C 0.093 175.679 175.510 0.128 0.000 1.047 204 N CA 1.632 54.739 53.050 0.094 0.000 0.707 204 N CB -1.692 36.766 38.487 -0.049 0.000 0.937 204 N HN 1.238 nan 8.380 nan 0.000 0.545 205 H N 0.309 119.456 119.070 0.128 0.000 2.964 205 H HA 0.212 4.768 4.556 -0.000 0.000 0.328 205 H C 1.184 176.574 175.328 0.104 0.000 1.030 205 H CA 1.449 57.562 56.048 0.108 0.000 1.445 205 H CB 0.174 30.032 29.762 0.160 0.000 1.449 205 H HN 0.442 nan 8.280 nan 0.000 0.581 206 c N 3.377 121.759 118.600 -0.363 0.000 4.265 206 c HA -0.184 4.386 4.570 -0.000 0.000 0.287 206 c C 1.709 175.767 174.090 -0.053 0.000 1.451 206 c CA 1.174 57.408 56.329 -0.158 0.000 1.966 206 c CB -2.398 40.113 42.510 0.002 0.000 1.302 206 c HN 1.455 nan 8.230 nan 0.000 0.794 207 G N -0.546 108.224 108.800 -0.049 0.000 2.160 207 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.251 207 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.251 207 G C 0.563 175.375 174.900 -0.147 0.000 1.008 207 G CA 0.526 45.582 45.100 -0.072 0.000 0.724 207 G HN 0.970 nan 8.290 nan 0.000 0.514 208 I N -0.026 120.477 120.570 -0.111 0.000 2.264 208 I HA 0.046 4.216 4.170 -0.000 0.000 0.248 208 I C 2.389 178.324 176.117 -0.303 0.000 1.111 208 I CA 2.220 63.401 61.300 -0.199 0.000 1.382 208 I CB 0.023 37.931 38.000 -0.153 0.000 1.060 208 I HN 0.429 nan 8.210 nan 0.000 0.418 209 A N -1.064 121.602 122.820 -0.256 0.000 2.507 209 A HA 0.200 4.520 4.320 -0.000 0.000 0.270 209 A C 1.938 179.354 177.584 -0.281 0.000 1.318 209 A CA 0.250 52.129 52.037 -0.262 0.000 0.924 209 A CB -0.269 18.618 19.000 -0.188 0.000 1.061 209 A HN 0.376 nan 8.150 nan 0.000 0.516 210 S N 0.081 115.615 115.700 -0.276 0.000 2.371 210 S HA 0.041 4.511 4.470 -0.000 0.000 0.224 210 S C 0.361 175.098 174.600 0.229 0.000 1.029 210 S CA 1.229 59.347 58.200 -0.137 0.000 0.978 210 S CB -0.279 62.957 63.200 0.060 0.000 0.833 210 S HN 0.957 nan 8.310 nan 0.000 0.466 211 F N -0.094 119.858 119.950 0.003 0.000 2.872 211 F HA 0.556 5.083 4.527 -0.000 0.000 0.363 211 F C -3.566 172.238 175.800 0.006 0.000 1.357 211 F CA -2.962 55.051 58.000 0.021 0.000 1.174 211 F CB -0.310 38.705 39.000 0.024 0.000 1.860 211 F HN -0.199 nan 8.300 nan 0.000 0.615 212 P HA 0.424 nan 4.420 nan 0.000 0.275 212 P C -0.390 176.995 177.300 0.143 0.000 1.228 212 P CA -0.060 63.056 63.100 0.027 0.000 0.786 212 P CB 1.666 33.349 31.700 -0.030 0.000 0.927 213 S N 0.978 116.792 115.700 0.189 0.000 2.579 213 S HA 0.807 5.277 4.470 -0.000 0.000 0.272 213 S C -1.532 173.240 174.600 0.286 0.000 1.141 213 S CA -0.794 57.548 58.200 0.237 0.000 0.843 213 S CB 1.250 64.647 63.200 0.330 0.000 1.122 213 S HN 0.522 nan 8.310 nan 0.000 0.468 214 Y N -1.148 119.200 120.300 0.080 0.000 2.504 214 Y HA 0.890 5.440 4.550 -0.000 0.000 0.344 214 Y C -3.395 172.318 175.900 -0.312 0.000 1.023 214 Y CA -2.460 55.580 58.100 -0.101 0.000 1.020 214 Y CB 1.610 40.022 38.460 -0.081 0.000 1.282 214 Y HN 0.578 nan 8.280 nan 0.000 0.454 215 P HA 0.432 nan 4.420 nan 0.000 0.283 215 P C -1.342 175.851 177.300 -0.178 0.000 1.278 215 P CA -0.382 62.352 63.100 -0.610 0.000 0.834 215 P CB 2.437 33.513 31.700 -1.041 0.000 1.150 216 E N 0.118 120.235 120.200 -0.138 0.000 2.317 216 E HA 0.416 4.765 4.350 -0.000 0.000 0.270 216 E C 0.056 176.624 176.600 -0.054 0.000 0.885 216 E CA -1.005 55.366 56.400 -0.049 0.000 0.760 216 E CB 1.486 31.185 29.700 -0.001 0.000 1.227 216 E HN 0.276 nan 8.360 nan 0.000 0.434 217 I N 0.000 120.549 120.570 -0.034 0.000 2.984 217 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 217 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 217 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494