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 2j0h_1_D DATA FIRST_RESID 75 DATA SEQUENCE TGPRTcKDLL DRGHFLSGWH TIYLPDCRPL TVLcDMDTDG GGWTVFQRRV DATA SEQUENCE DGSVDFYRDW ATYKQGFGSR LGEFWLGNDN IHALTAQGTS ELRTDLVDFE DATA SEQUENCE DNYQFAKYRS FKVADEAEKY NLVLGAFVEG SAGDSLTFHN NQSFSTKDQD DATA SEQUENCE NDLNTGNcAV MFQGAWWYKN cHTSNLNGRY LRGTHGSFAN GINWKSGKGY DATA SEQUENCE NYSYKVSEMK VRPA 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 75 T HA 0.000 nan 4.350 nan 0.000 0.228 75 T C 0.000 174.604 174.700 -0.160 0.000 1.109 75 T CA 0.000 61.998 62.100 -0.169 0.000 1.349 75 T CB 0.000 68.704 68.868 -0.273 0.000 0.612 76 G N 1.641 110.322 108.800 -0.198 0.000 3.259 76 G HA2 0.740 4.699 3.960 -0.001 0.000 0.178 76 G HA3 0.740 4.699 3.960 -0.001 0.000 0.178 76 G C -2.783 172.127 174.900 0.016 0.000 1.129 76 G CA -0.503 44.550 45.100 -0.079 0.000 0.816 76 G HN 0.648 nan 8.290 nan 0.000 0.634 77 P HA 0.516 nan 4.420 nan 0.000 0.292 77 P C -0.247 177.124 177.300 0.119 0.000 1.287 77 P CA -0.448 62.702 63.100 0.084 0.000 0.800 77 P CB 2.222 33.941 31.700 0.031 0.000 0.945 78 R N 0.543 121.069 120.500 0.042 0.000 2.290 78 R HA 0.180 4.520 4.340 -0.001 0.000 0.197 78 R C 0.492 176.782 176.300 -0.015 0.000 0.913 78 R CA 0.548 56.668 56.100 0.034 0.000 1.040 78 R CB 0.337 30.645 30.300 0.013 0.000 0.992 78 R HN 0.657 nan 8.270 nan 0.000 0.500 79 T N -5.593 108.932 114.554 -0.048 0.000 2.792 79 T HA 0.131 4.480 4.350 -0.001 0.000 0.303 79 T C 0.769 175.399 174.700 -0.116 0.000 1.310 79 T CA -0.923 61.132 62.100 -0.076 0.000 1.007 79 T CB 1.260 70.078 68.868 -0.084 0.000 1.335 79 T HN -0.083 nan 8.240 nan 0.000 0.504 80 c N 0.565 119.090 118.600 -0.126 0.000 2.422 80 c HA 0.041 4.611 4.570 -0.001 0.000 0.279 80 c C 2.692 176.667 174.090 -0.191 0.000 1.305 80 c CA 1.211 57.437 56.329 -0.171 0.000 1.757 80 c CB -1.205 41.229 42.510 -0.127 0.000 1.962 80 c HN 1.068 nan 8.230 nan 0.000 0.499 81 K N 1.677 121.969 120.400 -0.180 0.000 2.057 81 K HA -0.132 4.188 4.320 -0.001 0.000 0.207 81 K C 1.424 177.933 176.600 -0.153 0.000 1.049 81 K CA 1.909 58.085 56.287 -0.185 0.000 0.931 81 K CB -0.519 31.864 32.500 -0.194 0.000 0.714 81 K HN 0.377 nan 8.250 nan 0.000 0.440 82 D N 0.438 120.759 120.400 -0.131 0.000 2.106 82 D HA -0.189 4.450 4.640 -0.001 0.000 0.191 82 D C 1.972 178.195 176.300 -0.128 0.000 0.997 82 D CA 1.485 55.421 54.000 -0.107 0.000 0.834 82 D CB -0.337 40.416 40.800 -0.080 0.000 0.956 82 D HN 0.196 nan 8.370 nan 0.000 0.448 83 L N 0.139 121.246 121.223 -0.193 0.000 2.079 83 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 83 L C 2.407 179.168 176.870 -0.182 0.000 1.081 83 L CA 0.533 55.211 54.840 -0.270 0.000 0.752 83 L CB -0.313 41.410 42.059 -0.559 0.000 0.896 83 L HN 0.087 nan 8.230 nan 0.000 0.433 84 L N -0.340 120.751 121.223 -0.220 0.000 2.083 84 L HA -0.206 4.133 4.340 -0.001 0.000 0.209 84 L C 1.955 178.681 176.870 -0.239 0.000 1.083 84 L CA 1.849 56.543 54.840 -0.243 0.000 0.752 84 L CB -0.710 41.247 42.059 -0.170 0.000 0.899 84 L HN 0.211 nan 8.230 nan 0.000 0.433 85 D N -0.147 120.162 120.400 -0.151 0.000 2.218 85 D HA -0.136 4.504 4.640 -0.001 0.000 0.204 85 D C 1.865 178.100 176.300 -0.108 0.000 0.976 85 D CA 1.062 54.998 54.000 -0.106 0.000 0.853 85 D CB -0.082 40.673 40.800 -0.075 0.000 0.939 85 D HN 0.455 nan 8.370 nan 0.000 0.481 86 R N -0.509 119.932 120.500 -0.099 0.000 2.334 86 R HA 0.291 4.631 4.340 -0.001 0.000 0.220 86 R C 1.017 177.211 176.300 -0.176 0.000 0.917 86 R CA 0.429 56.493 56.100 -0.060 0.000 1.073 86 R CB 0.612 30.939 30.300 0.045 0.000 1.056 86 R HN 0.087 nan 8.270 nan 0.000 0.506 87 G N 1.186 109.741 108.800 -0.409 0.000 2.131 87 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.223 87 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.223 87 G C -0.657 173.660 174.900 -0.972 0.000 0.990 87 G CA -0.425 44.162 45.100 -0.856 0.000 0.671 87 G HN 0.454 nan 8.290 nan 0.000 0.521 88 H N -0.194 118.504 119.070 -0.620 0.000 2.969 88 H HA 0.516 5.072 4.556 -0.000 0.000 0.269 88 H C 0.784 175.875 175.328 -0.395 0.000 1.223 88 H CA -0.491 55.340 56.048 -0.361 0.000 1.400 88 H CB 0.071 29.680 29.762 -0.255 0.000 1.500 88 H HN 0.211 nan 8.280 nan 0.000 0.486 89 F N 1.101 121.092 119.950 0.068 0.000 2.754 89 F HA 0.108 4.635 4.527 -0.001 0.000 0.297 89 F C 0.180 176.011 175.800 0.052 0.000 1.122 89 F CA -0.157 57.866 58.000 0.038 0.000 1.400 89 F CB 0.325 39.332 39.000 0.011 0.000 1.117 89 F HN 0.331 nan 8.300 nan 0.000 0.587 90 L N 0.287 121.653 121.223 0.238 0.000 2.276 90 L HA 0.288 4.628 4.340 -0.001 0.000 0.286 90 L C 0.631 177.608 176.870 0.179 0.000 1.061 90 L CA -0.476 54.474 54.840 0.183 0.000 0.807 90 L CB 0.843 43.007 42.059 0.174 0.000 1.177 90 L HN -0.164 nan 8.230 nan 0.000 0.429 91 S N 1.687 117.457 115.700 0.117 0.000 2.563 91 S HA 0.635 5.105 4.470 -0.001 0.000 0.284 91 S C 0.445 175.098 174.600 0.088 0.000 1.331 91 S CA 0.400 58.651 58.200 0.084 0.000 1.047 91 S CB 0.589 63.807 63.200 0.030 0.000 0.859 91 S HN 1.011 nan 8.310 nan 0.000 0.514 92 G N 1.001 109.824 108.800 0.037 0.000 2.359 92 G HA2 0.206 4.165 3.960 -0.001 0.000 0.293 92 G HA3 0.206 4.165 3.960 -0.001 0.000 0.293 92 G C -2.156 172.649 174.900 -0.158 0.000 1.300 92 G CA -1.163 43.898 45.100 -0.065 0.000 0.888 92 G HN 0.589 nan 8.290 nan 0.000 0.541 93 W N 1.194 122.422 121.300 -0.121 0.000 2.387 93 W HA 0.655 5.315 4.660 -0.001 0.000 0.310 93 W C 0.295 176.653 176.519 -0.268 0.000 1.181 93 W CA 0.156 57.423 57.345 -0.129 0.000 1.333 93 W CB 0.697 30.068 29.460 -0.147 0.000 1.286 93 W HN 0.543 nan 8.180 nan 0.000 0.455 94 H N 0.034 119.142 119.070 0.064 0.000 2.731 94 H HA 0.430 4.985 4.556 -0.001 0.000 0.368 94 H C 0.026 175.328 175.328 -0.043 0.000 1.168 94 H CA -1.065 54.970 56.048 -0.022 0.000 1.181 94 H CB 1.731 31.412 29.762 -0.135 0.000 1.743 94 H HN 0.146 nan 8.280 nan 0.000 0.547 95 T N 1.925 116.494 114.554 0.026 0.000 2.771 95 T HA 0.572 4.922 4.350 -0.001 0.000 0.291 95 T C 0.009 174.578 174.700 -0.219 0.000 0.954 95 T CA -0.666 61.365 62.100 -0.115 0.000 1.045 95 T CB -0.338 68.428 68.868 -0.170 0.000 0.917 95 T HN 0.557 nan 8.240 nan 0.000 0.484 96 I N 1.462 121.861 120.570 -0.286 0.000 3.170 96 I HA 0.703 4.872 4.170 -0.001 0.000 0.312 96 I C -1.579 174.243 176.117 -0.491 0.000 1.085 96 I CA -1.854 59.281 61.300 -0.275 0.000 0.999 96 I CB 1.850 39.779 38.000 -0.118 0.000 1.233 96 I HN 0.508 nan 8.210 nan 0.000 0.467 97 Y N 2.494 122.779 120.300 -0.025 0.000 2.328 97 Y HA 0.570 5.120 4.550 -0.001 0.000 0.333 97 Y C -0.241 175.644 175.900 -0.025 0.000 0.958 97 Y CA -0.658 57.430 58.100 -0.021 0.000 1.167 97 Y CB 1.546 39.993 38.460 -0.020 0.000 1.151 97 Y HN 0.325 nan 8.280 nan 0.000 0.470 98 L N 5.906 127.173 121.223 0.073 0.000 2.426 98 L HA 0.141 4.480 4.340 -0.001 0.000 0.271 98 L C -1.339 175.561 176.870 0.049 0.000 1.169 98 L CA -1.533 53.328 54.840 0.035 0.000 0.836 98 L CB 0.512 42.578 42.059 0.013 0.000 1.112 98 L HN 0.430 nan 8.230 nan 0.000 0.465 99 P HA -0.259 nan 4.420 nan 0.000 0.220 99 P C 0.801 178.113 177.300 0.020 0.000 1.155 99 P CA 1.572 64.679 63.100 0.011 0.000 0.880 99 P CB -0.056 31.636 31.700 -0.013 0.000 0.790 100 D N -1.991 118.424 120.400 0.025 0.000 2.371 100 D HA -0.098 4.542 4.640 -0.001 0.000 0.234 100 D C 0.454 176.783 176.300 0.047 0.000 1.049 100 D CA -0.023 53.996 54.000 0.031 0.000 0.907 100 D CB -1.347 39.473 40.800 0.032 0.000 0.891 100 D HN 0.143 nan 8.370 nan 0.000 0.531 101 C N -0.307 119.037 119.300 0.074 0.000 4.392 101 C HA -0.206 4.254 4.460 -0.001 0.000 0.280 101 C C 0.676 175.776 174.990 0.184 0.000 1.381 101 C CA 0.114 59.205 59.018 0.122 0.000 1.871 101 C CB -2.658 25.103 27.740 0.035 0.000 1.323 101 C HN 0.599 nan 8.230 nan 0.000 0.772 102 R N 1.235 121.811 120.500 0.126 0.000 2.370 102 R HA 0.318 4.658 4.340 -0.001 0.000 0.309 102 R C -2.350 173.992 176.300 0.070 0.000 1.059 102 R CA -0.865 55.294 56.100 0.098 0.000 0.981 102 R CB 0.626 30.958 30.300 0.052 0.000 0.972 102 R HN 0.219 nan 8.270 nan 0.000 0.437 103 P HA 0.013 nan 4.420 nan 0.000 0.271 103 P C -1.088 176.113 177.300 -0.164 0.000 1.226 103 P CA 0.116 63.087 63.100 -0.216 0.000 0.765 103 P CB 0.606 32.214 31.700 -0.153 0.000 0.835 104 L N 3.407 124.509 121.223 -0.200 0.000 2.356 104 L HA 0.357 4.697 4.340 -0.001 0.000 0.277 104 L C -0.256 176.551 176.870 -0.106 0.000 0.996 104 L CA -0.474 54.297 54.840 -0.114 0.000 0.822 104 L CB 1.886 43.904 42.059 -0.068 0.000 1.256 104 L HN 0.214 nan 8.230 nan 0.000 0.413 105 T N 4.286 118.808 114.554 -0.055 0.000 2.739 105 T HA 0.353 4.703 4.350 -0.001 0.000 0.298 105 T C -0.027 174.793 174.700 0.201 0.000 0.929 105 T CA -0.236 61.881 62.100 0.028 0.000 1.014 105 T CB 0.463 69.325 68.868 -0.011 0.000 0.914 105 T HN 0.433 nan 8.240 nan 0.000 0.509 106 V N 2.870 122.900 119.914 0.193 0.000 3.103 106 V HA 0.798 4.917 4.120 -0.001 0.000 0.318 106 V C -0.532 175.462 176.094 -0.168 0.000 1.114 106 V CA -1.422 60.946 62.300 0.114 0.000 1.020 106 V CB 1.727 33.550 31.823 0.000 0.000 1.085 106 V HN 0.555 nan 8.190 nan 0.000 0.446 107 L N 2.540 123.340 121.223 -0.705 0.000 2.257 107 L HA 0.635 4.974 4.340 -0.001 0.000 0.290 107 L C -0.283 176.366 176.870 -0.368 0.000 1.044 107 L CA 0.100 54.328 54.840 -1.021 0.000 0.810 107 L CB 0.234 41.468 42.059 -1.374 0.000 1.193 107 L HN 0.924 nan 8.230 nan 0.000 0.425 108 c N 4.045 122.522 118.600 -0.206 0.000 2.307 108 c HA 0.372 4.941 4.570 -0.001 0.000 0.340 108 c C -0.015 174.047 174.090 -0.047 0.000 1.275 108 c CA -0.698 55.580 56.329 -0.086 0.000 1.811 108 c CB 0.427 42.876 42.510 -0.101 0.000 2.372 108 c HN 0.759 nan 8.230 nan 0.000 0.531 109 D N 3.943 124.354 120.400 0.018 0.000 2.428 109 D HA 0.213 4.852 4.640 -0.001 0.000 0.221 109 D C 0.515 176.882 176.300 0.111 0.000 1.123 109 D CA -0.294 53.735 54.000 0.049 0.000 0.869 109 D CB 0.641 41.468 40.800 0.045 0.000 1.032 109 D HN 0.326 nan 8.370 nan 0.000 0.506 110 M N 2.380 122.020 119.600 0.067 0.000 2.505 110 M HA 0.080 4.560 4.480 -0.001 0.000 0.230 110 M C 0.756 177.113 176.300 0.095 0.000 1.153 110 M CA 0.141 55.483 55.300 0.070 0.000 0.997 110 M CB -0.074 32.565 32.600 0.065 0.000 1.606 110 M HN 0.441 nan 8.290 nan 0.000 0.481 111 D N -0.354 120.100 120.400 0.090 0.000 2.932 111 D HA 0.052 4.691 4.640 -0.001 0.000 0.294 111 D C -0.193 176.134 176.300 0.044 0.000 1.119 111 D CA 0.691 54.723 54.000 0.053 0.000 0.980 111 D CB 0.744 41.552 40.800 0.013 0.000 1.361 111 D HN 0.096 nan 8.370 nan 0.000 0.466 112 T N 2.031 116.601 114.554 0.026 0.000 2.902 112 T HA 0.056 4.406 4.350 -0.001 0.000 0.301 112 T C 0.058 174.816 174.700 0.096 0.000 1.012 112 T CA 0.222 62.288 62.100 -0.057 0.000 1.151 112 T CB 0.667 69.393 68.868 -0.237 0.000 0.946 112 T HN 0.153 nan 8.240 nan 0.000 0.542 113 D N 1.649 122.054 120.400 0.009 0.000 2.697 113 D HA -0.211 4.428 4.640 -0.001 0.000 0.235 113 D C 1.236 177.664 176.300 0.213 0.000 1.167 113 D CA 2.030 56.082 54.000 0.087 0.000 0.656 113 D CB -1.324 39.514 40.800 0.062 0.000 1.025 113 D HN 1.139 nan 8.370 nan 0.000 0.419 114 G N -1.347 107.522 108.800 0.116 0.000 2.258 114 G HA2 0.093 4.053 3.960 -0.001 0.000 0.233 114 G HA3 0.093 4.053 3.960 -0.001 0.000 0.233 114 G C 1.418 176.359 174.900 0.067 0.000 1.006 114 G CA 0.702 45.844 45.100 0.070 0.000 0.620 114 G HN 1.863 nan 8.290 nan 0.000 0.511 115 G N -1.016 107.887 108.800 0.171 0.000 2.829 115 G HA2 0.464 4.424 3.960 -0.001 0.000 0.628 115 G HA3 0.464 4.424 3.960 -0.001 0.000 0.628 115 G C 1.447 176.289 174.900 -0.096 0.000 1.412 115 G CA 1.234 46.421 45.100 0.145 0.000 0.864 115 G HN 2.592 nan 8.290 nan 0.000 0.544 116 G N -2.283 106.463 108.800 -0.090 0.000 2.131 116 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.223 116 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.223 116 G C 0.250 174.965 174.900 -0.309 0.000 0.990 116 G CA 0.798 45.756 45.100 -0.237 0.000 0.671 116 G HN 1.542 nan 8.290 nan 0.000 0.521 117 W N 0.942 122.198 121.300 -0.074 0.000 2.351 117 W HA 0.601 5.261 4.660 -0.000 0.000 0.311 117 W C 0.624 177.100 176.519 -0.072 0.000 1.168 117 W CA -0.381 56.926 57.345 -0.063 0.000 1.200 117 W CB 1.126 30.545 29.460 -0.068 0.000 1.221 117 W HN 0.052 nan 8.180 nan 0.000 0.519 118 T N 3.047 117.705 114.554 0.173 0.000 2.771 118 T HA 0.359 4.709 4.350 -0.001 0.000 0.291 118 T C -0.295 174.495 174.700 0.150 0.000 0.954 118 T CA -0.595 61.565 62.100 0.099 0.000 1.045 118 T CB 0.717 69.622 68.868 0.062 0.000 0.917 118 T HN 0.089 nan 8.240 nan 0.000 0.484 119 V N 5.484 125.438 119.914 0.067 0.000 2.370 119 V HA 0.295 4.414 4.120 -0.001 0.000 0.279 119 V C 0.467 176.634 176.094 0.122 0.000 1.029 119 V CA -0.524 61.788 62.300 0.020 0.000 0.870 119 V CB 0.382 32.184 31.823 -0.034 0.000 0.984 119 V HN 0.985 nan 8.190 nan 0.000 0.451 120 F N 1.409 121.332 119.950 -0.045 0.000 2.720 120 F HA 0.490 5.017 4.527 -0.001 0.000 0.301 120 F C 0.559 176.203 175.800 -0.261 0.000 1.103 120 F CA -0.060 57.870 58.000 -0.118 0.000 1.291 120 F CB 0.414 39.237 39.000 -0.293 0.000 1.086 120 F HN 0.432 nan 8.300 nan 0.000 0.592 121 Q N 1.925 121.303 119.800 -0.704 0.000 2.315 121 Q HA 0.469 4.809 4.340 -0.001 0.000 0.273 121 Q C -1.669 173.956 176.000 -0.626 0.000 1.053 121 Q CA -0.647 54.847 55.803 -0.515 0.000 0.817 121 Q CB 2.915 31.552 28.738 -0.169 0.000 1.326 121 Q HN 0.540 nan 8.270 nan 0.000 0.423 122 R N 2.764 122.874 120.500 -0.650 0.000 2.512 122 R HA 0.453 4.793 4.340 -0.001 0.000 0.291 122 R C -1.401 174.777 176.300 -0.203 0.000 1.097 122 R CA -0.480 55.324 56.100 -0.492 0.000 0.940 122 R CB 1.014 30.887 30.300 -0.713 0.000 1.198 122 R HN 0.481 nan 8.270 nan 0.000 0.429 123 R N 3.420 123.840 120.500 -0.133 0.000 2.514 123 R HA 0.458 4.798 4.340 -0.001 0.000 0.301 123 R C -0.455 175.872 176.300 0.045 0.000 0.962 123 R CA -0.703 55.377 56.100 -0.033 0.000 0.882 123 R CB 2.029 32.314 30.300 -0.025 0.000 1.143 123 R HN 0.485 nan 8.270 nan 0.000 0.452 124 V N 0.827 120.768 119.914 0.045 0.000 3.221 124 V HA -0.024 4.096 4.120 -0.001 0.000 0.254 124 V C -0.297 175.802 176.094 0.009 0.000 1.586 124 V CA 1.134 63.465 62.300 0.052 0.000 1.074 124 V CB 0.611 32.456 31.823 0.036 0.000 0.912 124 V HN 0.886 nan 8.190 nan 0.000 0.426 125 D N -1.552 118.677 120.400 -0.285 0.000 2.430 125 D HA 0.250 4.890 4.640 -0.001 0.000 0.289 125 D C 1.309 177.081 176.300 -0.880 0.000 1.215 125 D CA 0.894 54.675 54.000 -0.364 0.000 0.838 125 D CB 0.382 41.119 40.800 -0.106 0.000 1.290 125 D HN 0.716 nan 8.370 nan 0.000 0.521 126 G N 0.712 108.717 108.800 -1.324 0.000 2.143 126 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.249 126 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.249 126 G C 1.127 175.904 174.900 -0.205 0.000 0.981 126 G CA 0.914 45.470 45.100 -0.906 0.000 0.665 126 G HN 0.879 nan 8.290 nan 0.000 0.528 127 S N -1.696 113.932 115.700 -0.119 0.000 2.489 127 S HA 0.432 4.901 4.470 -0.001 0.000 0.228 127 S C 0.820 175.466 174.600 0.075 0.000 0.995 127 S CA 0.883 59.084 58.200 0.002 0.000 0.934 127 S CB 0.608 63.816 63.200 0.014 0.000 0.771 127 S HN 0.920 nan 8.310 nan 0.000 0.522 128 V N 2.464 122.472 119.914 0.156 0.000 2.495 128 V HA 0.392 4.512 4.120 -0.001 0.000 0.298 128 V C -0.633 175.614 176.094 0.255 0.000 1.031 128 V CA -1.015 61.399 62.300 0.190 0.000 0.871 128 V CB 1.651 33.618 31.823 0.240 0.000 0.988 128 V HN 0.226 nan 8.190 nan 0.000 0.432 129 D N 2.550 123.016 120.400 0.109 0.000 2.371 129 D HA 0.177 4.817 4.640 -0.001 0.000 0.256 129 D C 0.127 176.434 176.300 0.012 0.000 1.193 129 D CA 0.265 54.331 54.000 0.111 0.000 0.881 129 D CB 0.735 41.547 40.800 0.020 0.000 1.143 129 D HN 0.387 nan 8.370 nan 0.000 0.473 130 F N 2.522 122.568 119.950 0.161 0.000 2.721 130 F HA 0.099 4.626 4.527 -0.001 0.000 0.301 130 F C 0.665 176.618 175.800 0.254 0.000 1.096 130 F CA -0.427 57.718 58.000 0.242 0.000 1.308 130 F CB -0.003 39.239 39.000 0.402 0.000 1.086 130 F HN 0.408 nan 8.300 nan 0.000 0.587 131 Y N 3.493 123.903 120.300 0.183 0.000 2.889 131 Y HA 0.242 4.792 4.550 -0.001 0.000 0.367 131 Y C 0.427 176.356 175.900 0.050 0.000 1.197 131 Y CA -0.828 57.352 58.100 0.133 0.000 1.993 131 Y CB -0.968 37.546 38.460 0.089 0.000 2.112 131 Y HN -0.161 nan 8.280 nan 0.000 0.413 132 R N 0.824 121.288 120.500 -0.060 0.000 2.875 132 R HA 0.291 4.631 4.340 -0.001 0.000 0.251 132 R C -0.170 176.108 176.300 -0.036 0.000 1.123 132 R CA -0.788 55.178 56.100 -0.222 0.000 1.064 132 R CB 0.471 30.409 30.300 -0.605 0.000 1.205 132 R HN 0.447 nan 8.270 nan 0.000 0.503 133 D N -0.980 119.392 120.400 -0.046 0.000 2.451 133 D HA -0.031 4.609 4.640 -0.001 0.000 0.259 133 D C 0.902 177.351 176.300 0.248 0.000 1.201 133 D CA -0.618 53.433 54.000 0.086 0.000 1.028 133 D CB 0.526 41.352 40.800 0.044 0.000 1.095 133 D HN 0.500 nan 8.370 nan 0.000 0.539 134 W N 0.495 121.873 121.300 0.129 0.000 2.338 134 W HA -0.229 4.431 4.660 -0.000 0.000 0.304 134 W C 1.734 178.387 176.519 0.222 0.000 1.212 134 W CA 2.337 59.808 57.345 0.209 0.000 1.264 134 W CB -0.416 29.142 29.460 0.164 0.000 1.142 134 W HN 0.547 nan 8.180 nan 0.000 0.512 135 A N 0.204 123.225 122.820 0.334 0.000 1.972 135 A HA -0.183 4.137 4.320 -0.001 0.000 0.219 135 A C 1.930 179.584 177.584 0.116 0.000 1.169 135 A CA 2.384 54.556 52.037 0.225 0.000 0.635 135 A CB -1.119 17.992 19.000 0.185 0.000 0.810 135 A HN 0.304 nan 8.150 nan 0.000 0.446 136 T N -1.640 112.959 114.554 0.076 0.000 2.770 136 T HA -0.092 4.258 4.350 -0.001 0.000 0.263 136 T C 1.699 176.448 174.700 0.081 0.000 1.039 136 T CA 1.475 63.580 62.100 0.009 0.000 1.142 136 T CB -0.439 68.307 68.868 -0.204 0.000 0.868 136 T HN 0.528 nan 8.240 nan 0.000 0.435 137 Y N 1.561 121.914 120.300 0.087 0.000 2.421 137 Y HA -0.019 4.531 4.550 -0.001 0.000 0.292 137 Y C 2.491 178.362 175.900 -0.047 0.000 1.136 137 Y CA 0.915 59.062 58.100 0.079 0.000 1.255 137 Y CB -0.091 38.312 38.460 -0.094 0.000 0.991 137 Y HN 0.106 nan 8.280 nan 0.000 0.552 138 K N 0.759 121.139 120.400 -0.033 0.000 1.985 138 K HA -0.247 4.073 4.320 -0.001 0.000 0.210 138 K C 1.844 178.453 176.600 0.015 0.000 1.047 138 K CA 2.032 58.270 56.287 -0.082 0.000 0.932 138 K CB -0.125 32.410 32.500 0.058 0.000 0.716 138 K HN 0.486 nan 8.250 nan 0.000 0.439 139 Q N -0.496 119.349 119.800 0.075 0.000 2.392 139 Q HA 0.196 4.535 4.340 -0.001 0.000 0.203 139 Q C 0.368 176.413 176.000 0.075 0.000 0.917 139 Q CA 0.301 56.147 55.803 0.072 0.000 0.939 139 Q CB 0.609 29.390 28.738 0.073 0.000 1.063 139 Q HN 0.347 nan 8.270 nan 0.000 0.516 140 G N 1.299 110.185 108.800 0.143 0.000 2.699 140 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.686 140 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.686 140 G C -0.620 174.370 174.900 0.150 0.000 1.301 140 G CA -0.424 44.742 45.100 0.110 0.000 0.816 140 G HN 0.590 nan 8.290 nan 0.000 0.595 141 F N -1.691 118.267 119.950 0.013 0.000 2.741 141 F HA 0.884 5.411 4.527 -0.000 0.000 0.311 141 F C 0.647 176.433 175.800 -0.025 0.000 1.149 141 F CA 0.070 58.025 58.000 -0.075 0.000 0.930 141 F CB 1.040 39.916 39.000 -0.207 0.000 1.312 141 F HN 2.511 nan 8.300 nan 0.000 0.450 142 G N 0.633 109.550 108.800 0.195 0.000 2.384 142 G HA2 0.408 4.368 3.960 -0.001 0.000 0.204 142 G HA3 0.408 4.368 3.960 -0.001 0.000 0.204 142 G C -1.401 173.544 174.900 0.076 0.000 1.237 142 G CA -0.398 44.796 45.100 0.157 0.000 1.060 142 G HN 1.774 nan 8.290 nan 0.000 0.514 143 S N -1.178 114.592 115.700 0.116 0.000 2.547 143 S HA 0.609 5.079 4.470 -0.001 0.000 0.281 143 S C 1.199 175.779 174.600 -0.033 0.000 1.118 143 S CA 0.025 58.220 58.200 -0.008 0.000 0.947 143 S CB 1.631 64.846 63.200 0.024 0.000 1.053 143 S HN 0.774 nan 8.310 nan 0.000 0.482 144 R N 2.125 122.402 120.500 -0.372 0.000 2.200 144 R HA -0.037 4.302 4.340 -0.001 0.000 0.234 144 R C 0.795 177.124 176.300 0.050 0.000 1.127 144 R CA 0.970 56.708 56.100 -0.603 0.000 0.989 144 R CB -0.367 29.043 30.300 -1.483 0.000 0.869 144 R HN 0.488 nan 8.270 nan 0.000 0.459 145 L N -1.031 120.205 121.223 0.023 0.000 2.554 145 L HA 0.112 4.451 4.340 -0.001 0.000 0.226 145 L C 1.311 178.288 176.870 0.179 0.000 1.137 145 L CA 0.959 55.862 54.840 0.104 0.000 0.863 145 L CB 0.164 42.243 42.059 0.033 0.000 0.985 145 L HN 0.232 nan 8.230 nan 0.000 0.451 146 G N -2.032 106.920 108.800 0.254 0.000 3.453 146 G HA2 0.201 4.160 3.960 -0.001 0.000 0.165 146 G HA3 0.201 4.160 3.960 -0.001 0.000 0.165 146 G C -0.720 174.408 174.900 0.380 0.000 1.220 146 G CA -0.481 44.774 45.100 0.259 0.000 1.305 146 G HN 0.089 nan 8.290 nan 0.000 0.695 147 E N -0.008 120.384 120.200 0.320 0.000 2.319 147 E HA 0.580 4.929 4.350 -0.001 0.000 0.268 147 E C -0.997 175.906 176.600 0.506 0.000 1.050 147 E CA -0.193 56.419 56.400 0.353 0.000 0.878 147 E CB 1.503 31.443 29.700 0.400 0.000 1.066 147 E HN 0.533 nan 8.360 nan 0.000 0.406 148 F N -1.506 118.663 119.950 0.365 0.000 2.793 148 F HA 0.358 4.885 4.527 -0.001 0.000 0.316 148 F C -2.164 173.727 175.800 0.152 0.000 1.147 148 F CA -1.286 56.775 58.000 0.101 0.000 0.930 148 F CB 0.930 39.983 39.000 0.088 0.000 1.277 148 F HN 0.531 nan 8.300 nan 0.000 0.443 149 W N 5.984 127.111 121.300 -0.289 0.000 2.600 149 W HA 0.415 5.075 4.660 -0.000 0.000 0.325 149 W C -0.454 176.059 176.519 -0.010 0.000 1.034 149 W CA -0.949 56.284 57.345 -0.186 0.000 1.226 149 W CB 2.096 31.193 29.460 -0.604 0.000 1.379 149 W HN 0.890 nan 8.180 nan 0.000 0.466 150 L N 4.915 125.992 121.223 -0.242 0.000 2.362 150 L HA 0.068 4.407 4.340 -0.001 0.000 0.219 150 L C 0.935 177.685 176.870 -0.200 0.000 1.134 150 L CA 1.822 56.596 54.840 -0.108 0.000 0.807 150 L CB -0.477 41.563 42.059 -0.033 0.000 0.927 150 L HN 0.754 nan 8.230 nan 0.000 0.447 151 G N -0.684 107.900 108.800 -0.359 0.000 2.911 151 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.686 151 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.686 151 G C 0.004 174.814 174.900 -0.150 0.000 1.136 151 G CA -0.227 44.853 45.100 -0.033 0.000 0.764 151 G HN 0.112 nan 8.290 nan 0.000 0.626 152 N N 0.554 119.147 118.700 -0.179 0.000 2.188 152 N HA -0.065 4.675 4.740 -0.001 0.000 0.184 152 N C 1.730 177.003 175.510 -0.395 0.000 1.018 152 N CA 1.406 54.087 53.050 -0.614 0.000 0.858 152 N CB -0.090 37.363 38.487 -1.723 0.000 0.989 152 N HN 0.693 nan 8.380 nan 0.000 0.426 153 D N 0.972 121.285 120.400 -0.145 0.000 2.104 153 D HA -0.108 4.531 4.640 -0.001 0.000 0.194 153 D C 1.285 177.639 176.300 0.090 0.000 0.994 153 D CA 0.893 54.974 54.000 0.135 0.000 0.830 153 D CB -0.126 40.765 40.800 0.151 0.000 0.959 153 D HN 0.237 nan 8.370 nan 0.000 0.452 154 N N 0.803 119.499 118.700 -0.007 0.000 2.188 154 N HA -0.069 4.671 4.740 -0.001 0.000 0.184 154 N C 2.118 177.585 175.510 -0.071 0.000 1.018 154 N CA 0.403 53.435 53.050 -0.030 0.000 0.858 154 N CB -0.198 38.258 38.487 -0.052 0.000 0.989 154 N HN 0.309 nan 8.380 nan 0.000 0.426 155 I N 0.312 120.796 120.570 -0.143 0.000 2.315 155 I HA -0.223 3.947 4.170 -0.001 0.000 0.248 155 I C 2.444 178.494 176.117 -0.113 0.000 1.117 155 I CA 0.883 62.048 61.300 -0.225 0.000 1.404 155 I CB -0.338 37.407 38.000 -0.425 0.000 1.071 155 I HN 0.285 nan 8.210 nan 0.000 0.419 156 H N 1.735 120.745 119.070 -0.100 0.000 2.299 156 H HA -0.132 4.424 4.556 -0.000 0.000 0.302 156 H C 2.267 177.577 175.328 -0.031 0.000 1.078 156 H CA 1.673 57.700 56.048 -0.035 0.000 1.323 156 H CB 0.153 29.971 29.762 0.093 0.000 1.381 156 H HN 0.282 nan 8.280 nan 0.000 0.498 157 A N 1.373 124.141 122.820 -0.087 0.000 1.958 157 A HA -0.196 4.124 4.320 -0.001 0.000 0.221 157 A C 2.468 179.961 177.584 -0.153 0.000 1.178 157 A CA 1.749 53.707 52.037 -0.131 0.000 0.642 157 A CB -0.839 18.158 19.000 -0.006 0.000 0.816 157 A HN 0.434 nan 8.150 nan 0.000 0.453 158 L N -0.232 120.922 121.223 -0.116 0.000 2.240 158 L HA -0.019 4.321 4.340 -0.001 0.000 0.211 158 L C 2.367 179.182 176.870 -0.090 0.000 1.106 158 L CA 2.503 57.292 54.840 -0.085 0.000 0.793 158 L CB -0.404 41.616 42.059 -0.065 0.000 0.927 158 L HN 0.615 nan 8.230 nan 0.000 0.446 159 T N -5.824 108.647 114.554 -0.138 0.000 2.975 159 T HA 0.331 4.681 4.350 -0.001 0.000 0.257 159 T C 1.640 176.242 174.700 -0.162 0.000 1.003 159 T CA 0.360 62.391 62.100 -0.115 0.000 0.932 159 T CB 0.037 68.835 68.868 -0.117 0.000 1.087 159 T HN 0.109 nan 8.240 nan 0.000 0.512 160 A N 1.761 124.423 122.820 -0.264 0.000 1.832 160 A HA 0.130 4.450 4.320 -0.001 0.000 0.214 160 A C 1.635 179.135 177.584 -0.140 0.000 1.204 160 A CA 0.538 52.427 52.037 -0.247 0.000 0.606 160 A CB -0.494 18.234 19.000 -0.454 0.000 0.849 160 A HN 0.476 nan 8.150 nan 0.000 0.445 161 Q N 0.456 120.177 119.800 -0.133 0.000 2.513 161 Q HA 0.419 4.759 4.340 -0.001 0.000 0.227 161 Q C -0.080 175.885 176.000 -0.059 0.000 1.257 161 Q CA 0.482 56.239 55.803 -0.077 0.000 0.915 161 Q CB -0.476 28.219 28.738 -0.072 0.000 1.507 161 Q HN 0.777 nan 8.270 nan 0.000 0.543 162 G N 0.831 109.602 108.800 -0.048 0.000 2.355 162 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.619 162 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.619 162 G C -1.159 173.723 174.900 -0.031 0.000 1.337 162 G CA -0.829 44.248 45.100 -0.037 0.000 0.993 162 G HN 0.269 nan 8.290 nan 0.000 0.599 163 T N 0.318 114.861 114.554 -0.018 0.000 2.815 163 T HA 0.708 5.058 4.350 -0.001 0.000 0.289 163 T C 0.280 174.991 174.700 0.018 0.000 1.000 163 T CA 0.512 62.612 62.100 -0.000 0.000 0.958 163 T CB 0.407 69.279 68.868 0.005 0.000 0.944 163 T HN 1.479 nan 8.240 nan 0.000 0.442 164 S N 3.833 119.564 115.700 0.051 0.000 2.578 164 S HA 0.597 5.067 4.470 -0.001 0.000 0.301 164 S C -0.448 174.249 174.600 0.161 0.000 1.091 164 S CA -1.049 57.203 58.200 0.088 0.000 1.032 164 S CB 1.872 65.140 63.200 0.112 0.000 1.064 164 S HN 0.742 nan 8.310 nan 0.000 0.508 165 E N 1.000 121.296 120.200 0.160 0.000 2.081 165 E HA 0.372 4.722 4.350 -0.001 0.000 0.276 165 E C -0.890 175.935 176.600 0.374 0.000 0.950 165 E CA -0.639 55.906 56.400 0.241 0.000 0.776 165 E CB 0.733 30.537 29.700 0.173 0.000 1.094 165 E HN 0.505 nan 8.360 nan 0.000 0.402 166 L N 4.130 125.548 121.223 0.325 0.000 2.436 166 L HA 0.432 4.771 4.340 -0.001 0.000 0.265 166 L C -0.649 176.363 176.870 0.237 0.000 1.168 166 L CA 0.286 55.240 54.840 0.190 0.000 0.815 166 L CB 0.692 42.723 42.059 -0.046 0.000 1.109 166 L HN 0.570 nan 8.230 nan 0.000 0.462 167 R N 1.248 121.773 120.500 0.041 0.000 2.563 167 R HA 0.534 4.874 4.340 -0.001 0.000 0.262 167 R C -1.879 174.279 176.300 -0.237 0.000 1.128 167 R CA -0.278 55.725 56.100 -0.160 0.000 0.969 167 R CB 1.195 31.082 30.300 -0.688 0.000 1.251 167 R HN 0.658 nan 8.270 nan 0.000 0.442 168 T N 3.558 118.000 114.554 -0.186 0.000 2.812 168 T HA 0.446 4.796 4.350 -0.001 0.000 0.282 168 T C -1.416 173.084 174.700 -0.334 0.000 0.990 168 T CA -0.668 61.274 62.100 -0.263 0.000 0.960 168 T CB 0.993 69.693 68.868 -0.280 0.000 0.948 168 T HN 0.493 nan 8.240 nan 0.000 0.438 169 D N 3.647 123.847 120.400 -0.333 0.000 2.344 169 D HA 0.413 5.053 4.640 -0.001 0.000 0.239 169 D C -0.585 175.499 176.300 -0.361 0.000 1.064 169 D CA -0.342 53.480 54.000 -0.297 0.000 0.829 169 D CB 2.112 42.834 40.800 -0.129 0.000 1.129 169 D HN 0.344 nan 8.370 nan 0.000 0.506 170 L N 1.870 122.792 121.223 -0.501 0.000 2.343 170 L HA 0.425 4.765 4.340 -0.001 0.000 0.278 170 L C -0.327 176.369 176.870 -0.289 0.000 0.996 170 L CA -1.037 53.443 54.840 -0.601 0.000 0.831 170 L CB 1.973 43.288 42.059 -1.239 0.000 1.232 170 L HN -0.037 nan 8.230 nan 0.000 0.413 171 V N 1.548 121.428 119.914 -0.057 0.000 2.427 171 V HA 0.285 4.405 4.120 -0.001 0.000 0.286 171 V C -0.086 176.171 176.094 0.272 0.000 1.034 171 V CA -0.618 61.745 62.300 0.105 0.000 0.893 171 V CB 1.691 33.550 31.823 0.059 0.000 0.982 171 V HN 0.820 nan 8.190 nan 0.000 0.452 172 D N 2.657 123.224 120.400 0.278 0.000 2.506 172 D HA 0.215 4.855 4.640 -0.001 0.000 0.272 172 D C 0.603 176.981 176.300 0.130 0.000 1.214 172 D CA -0.561 53.597 54.000 0.264 0.000 1.067 172 D CB 0.667 41.520 40.800 0.088 0.000 1.117 172 D HN 0.247 nan 8.370 nan 0.000 0.578 173 F N -0.923 119.186 119.950 0.266 0.000 2.558 173 F HA 0.105 4.632 4.527 -0.000 0.000 0.298 173 F C 1.711 177.583 175.800 0.120 0.000 1.119 173 F CA 0.511 58.615 58.000 0.173 0.000 1.451 173 F CB 0.017 39.104 39.000 0.146 0.000 1.091 173 F HN 0.338 nan 8.300 nan 0.000 0.563 174 E N -0.023 120.318 120.200 0.234 0.000 2.370 174 E HA 0.005 4.355 4.350 -0.001 0.000 0.194 174 E C -0.428 176.227 176.600 0.092 0.000 1.057 174 E CA 0.007 56.488 56.400 0.135 0.000 1.011 174 E CB -0.229 29.527 29.700 0.093 0.000 1.132 174 E HN 0.106 nan 8.360 nan 0.000 0.450 175 D N 0.547 120.999 120.400 0.086 0.000 2.882 175 D HA -0.221 4.418 4.640 -0.001 0.000 0.229 175 D C -0.677 175.672 176.300 0.082 0.000 1.167 175 D CA 0.698 54.737 54.000 0.064 0.000 0.759 175 D CB -1.470 39.357 40.800 0.046 0.000 1.088 175 D HN 0.388 nan 8.370 nan 0.000 0.425 176 N N 0.278 119.031 118.700 0.089 0.000 2.497 176 N HA 0.204 4.944 4.740 -0.001 0.000 0.271 176 N C -0.255 175.347 175.510 0.152 0.000 1.142 176 N CA 0.003 53.111 53.050 0.097 0.000 0.965 176 N CB 0.825 39.340 38.487 0.046 0.000 1.077 176 N HN 0.216 nan 8.380 nan 0.000 0.462 177 Y N 1.712 122.022 120.300 0.016 0.000 2.364 177 Y HA 0.268 4.818 4.550 -0.001 0.000 0.340 177 Y C -0.762 175.149 175.900 0.019 0.000 0.975 177 Y CA -0.547 57.555 58.100 0.003 0.000 1.089 177 Y CB 1.068 39.516 38.460 -0.019 0.000 1.192 177 Y HN 0.434 nan 8.280 nan 0.000 0.454 178 Q N 5.887 125.305 119.800 -0.637 0.000 2.451 178 Q HA 0.562 4.902 4.340 -0.001 0.000 0.281 178 Q C -1.598 173.932 176.000 -0.783 0.000 1.099 178 Q CA -1.031 54.444 55.803 -0.547 0.000 0.806 178 Q CB 3.124 31.676 28.738 -0.310 0.000 1.419 178 Q HN 0.737 nan 8.270 nan 0.000 0.427 179 F N -1.346 118.183 119.950 -0.701 0.000 2.726 179 F HA 0.959 5.486 4.527 -0.000 0.000 0.324 179 F C -1.810 173.732 175.800 -0.431 0.000 1.140 179 F CA -1.218 56.408 58.000 -0.623 0.000 0.964 179 F CB 1.356 40.050 39.000 -0.510 0.000 1.399 179 F HN 0.513 nan 8.300 nan 0.000 0.491 180 A N 2.095 124.701 122.820 -0.357 0.000 2.497 180 A HA 0.560 4.880 4.320 -0.001 0.000 0.280 180 A C -1.480 175.962 177.584 -0.238 0.000 1.065 180 A CA -0.750 51.059 52.037 -0.379 0.000 0.781 180 A CB 1.166 20.132 19.000 -0.058 0.000 1.289 180 A HN 0.860 nan 8.150 nan 0.000 0.415 181 K N 1.374 121.525 120.400 -0.415 0.000 2.118 181 K HA 0.682 5.002 4.320 -0.001 0.000 0.267 181 K C -1.567 174.743 176.600 -0.484 0.000 0.991 181 K CA -0.195 55.962 56.287 -0.218 0.000 0.916 181 K CB 0.733 33.199 32.500 -0.057 0.000 1.041 181 K HN 0.640 nan 8.250 nan 0.000 0.455 182 Y N 1.344 121.663 120.300 0.031 0.000 2.477 182 Y HA 0.200 4.749 4.550 -0.001 0.000 0.347 182 Y C 0.896 176.862 175.900 0.109 0.000 0.981 182 Y CA -0.809 57.341 58.100 0.083 0.000 1.033 182 Y CB 1.823 40.379 38.460 0.161 0.000 1.245 182 Y HN 0.643 nan 8.280 nan 0.000 0.455 183 R N 0.473 121.115 120.500 0.238 0.000 2.092 183 R HA 0.039 4.379 4.340 -0.001 0.000 0.231 183 R C -0.148 176.255 176.300 0.173 0.000 1.119 183 R CA 1.443 57.640 56.100 0.162 0.000 0.970 183 R CB -0.018 30.355 30.300 0.121 0.000 0.864 183 R HN 0.506 nan 8.270 nan 0.000 0.440 184 S N -1.658 114.169 115.700 0.213 0.000 2.596 184 S HA 0.618 5.087 4.470 -0.001 0.000 0.270 184 S C -1.223 173.530 174.600 0.255 0.000 1.155 184 S CA -1.033 57.280 58.200 0.188 0.000 0.827 184 S CB 1.759 65.023 63.200 0.106 0.000 1.130 184 S HN 0.282 nan 8.310 nan 0.000 0.467 185 F N 0.621 120.585 119.950 0.023 0.000 2.623 185 F HA 0.746 5.273 4.527 -0.001 0.000 0.323 185 F C -1.288 174.473 175.800 -0.064 0.000 1.158 185 F CA -0.264 57.717 58.000 -0.033 0.000 1.030 185 F CB 1.401 40.407 39.000 0.010 0.000 1.280 185 F HN 0.948 nan 8.300 nan 0.000 0.474 186 K N 5.377 125.303 120.400 -0.790 0.000 2.542 186 K HA 0.711 5.031 4.320 -0.001 0.000 0.259 186 K C -1.930 174.263 176.600 -0.679 0.000 0.932 186 K CA -0.909 55.027 56.287 -0.585 0.000 0.820 186 K CB 2.405 34.749 32.500 -0.259 0.000 1.345 186 K HN 0.607 nan 8.250 nan 0.000 0.432 187 V N 0.575 120.233 119.914 -0.426 0.000 2.540 187 V HA 0.858 4.977 4.120 -0.001 0.000 0.302 187 V C -0.002 176.184 176.094 0.153 0.000 1.035 187 V CA -0.723 61.476 62.300 -0.168 0.000 0.873 187 V CB 1.181 32.965 31.823 -0.066 0.000 0.992 187 V HN 0.903 nan 8.190 nan 0.000 0.428 188 A N 3.877 126.764 122.820 0.110 0.000 2.346 188 A HA 0.516 4.836 4.320 -0.001 0.000 0.255 188 A C 0.440 177.916 177.584 -0.180 0.000 1.113 188 A CA 0.335 52.425 52.037 0.089 0.000 0.798 188 A CB -0.079 18.928 19.000 0.012 0.000 1.073 188 A HN 1.255 nan 8.150 nan 0.000 0.502 189 D N -0.840 119.204 120.400 -0.593 0.000 2.393 189 D HA 0.009 4.649 4.640 -0.001 0.000 0.246 189 D C 0.806 176.746 176.300 -0.600 0.000 1.275 189 D CA 0.148 53.673 54.000 -0.790 0.000 0.979 189 D CB 0.130 40.580 40.800 -0.583 0.000 1.101 189 D HN 0.658 nan 8.370 nan 0.000 0.505 190 E N -0.682 119.094 120.200 -0.706 0.000 2.153 190 E HA -0.193 4.157 4.350 -0.001 0.000 0.194 190 E C 2.001 178.437 176.600 -0.273 0.000 0.988 190 E CA 1.045 57.003 56.400 -0.736 0.000 0.811 190 E CB -0.242 29.241 29.700 -0.362 0.000 0.746 190 E HN 0.544 nan 8.360 nan 0.000 0.466 191 A N 1.425 124.130 122.820 -0.191 0.000 1.892 191 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 191 A C 1.875 179.407 177.584 -0.086 0.000 1.188 191 A CA 1.590 53.564 52.037 -0.105 0.000 0.631 191 A CB -0.448 18.505 19.000 -0.079 0.000 0.822 191 A HN 0.252 nan 8.150 nan 0.000 0.447 192 E N -1.505 118.633 120.200 -0.103 0.000 2.502 192 E HA 0.035 4.384 4.350 -0.001 0.000 0.194 192 E C 0.019 176.623 176.600 0.007 0.000 1.062 192 E CA 0.388 56.761 56.400 -0.045 0.000 0.867 192 E CB 0.131 29.803 29.700 -0.046 0.000 0.888 192 E HN 0.493 nan 8.360 nan 0.000 0.510 193 K N -1.425 118.966 120.400 -0.015 0.000 3.423 193 K HA -0.229 4.090 4.320 -0.001 0.000 0.306 193 K C -0.769 176.036 176.600 0.343 0.000 1.331 193 K CA 0.544 56.940 56.287 0.181 0.000 0.905 193 K CB -1.836 30.792 32.500 0.213 0.000 1.332 193 K HN 0.244 nan 8.250 nan 0.000 0.473 194 Y N -1.855 118.577 120.300 0.220 0.000 4.668 194 Y HA -0.354 4.195 4.550 -0.001 0.000 0.234 194 Y C 0.682 176.727 175.900 0.242 0.000 1.056 194 Y CA 1.004 59.187 58.100 0.137 0.000 2.025 194 Y CB -2.379 36.080 38.460 -0.002 0.000 1.613 194 Y HN 0.519 nan 8.280 nan 0.000 0.653 195 N N 1.096 119.984 118.700 0.313 0.000 2.052 195 N HA -0.069 4.671 4.740 -0.001 0.000 0.283 195 N C 0.030 175.528 175.510 -0.019 0.000 1.272 195 N CA 0.132 53.312 53.050 0.216 0.000 0.810 195 N CB 0.289 38.837 38.487 0.101 0.000 1.042 195 N HN 0.318 nan 8.380 nan 0.000 0.483 196 L N 5.502 126.553 121.223 -0.286 0.000 2.369 196 L HA 0.188 4.527 4.340 -0.001 0.000 0.279 196 L C -0.688 175.936 176.870 -0.410 0.000 1.108 196 L CA -0.009 54.399 54.840 -0.721 0.000 0.852 196 L CB 0.761 42.023 42.059 -1.328 0.000 1.169 196 L HN 0.273 nan 8.230 nan 0.000 0.452 197 V N 7.294 126.963 119.914 -0.408 0.000 2.276 197 V HA 0.322 4.442 4.120 -0.001 0.000 0.268 197 V C -0.126 175.821 176.094 -0.246 0.000 1.032 197 V CA -0.521 61.625 62.300 -0.256 0.000 0.810 197 V CB 0.907 32.619 31.823 -0.184 0.000 1.060 197 V HN 0.672 nan 8.190 nan 0.000 0.446 198 L N 3.365 124.483 121.223 -0.176 0.000 2.352 198 L HA 0.988 5.328 4.340 -0.001 0.000 0.269 198 L C 0.763 177.649 176.870 0.026 0.000 1.034 198 L CA 0.412 55.201 54.840 -0.084 0.000 0.806 198 L CB 1.805 43.775 42.059 -0.148 0.000 1.244 198 L HN 0.496 nan 8.230 nan 0.000 0.447 199 G N 0.855 109.734 108.800 0.132 0.000 2.568 199 G HA2 0.620 4.579 3.960 -0.001 0.000 0.293 199 G HA3 0.620 4.579 3.960 -0.001 0.000 0.293 199 G C -1.116 173.967 174.900 0.304 0.000 1.347 199 G CA -0.373 44.843 45.100 0.193 0.000 1.039 199 G HN 0.955 nan 8.290 nan 0.000 0.523 200 A N -0.707 122.269 122.820 0.260 0.000 2.409 200 A HA 0.483 4.803 4.320 -0.001 0.000 0.262 200 A C -0.120 177.651 177.584 0.313 0.000 1.113 200 A CA -0.534 51.671 52.037 0.280 0.000 0.790 200 A CB -0.105 19.003 19.000 0.179 0.000 1.046 200 A HN 0.774 nan 8.150 nan 0.000 0.496 201 F N 3.844 123.887 119.950 0.154 0.000 2.548 201 F HA 0.035 4.561 4.527 -0.000 0.000 0.403 201 F C 1.122 176.861 175.800 -0.102 0.000 1.004 201 F CA 0.666 58.570 58.000 -0.160 0.000 1.177 201 F CB 0.313 39.261 39.000 -0.087 0.000 0.974 201 F HN 0.358 nan 8.300 nan 0.000 0.541 202 V N 4.782 124.358 119.914 -0.564 0.000 2.325 202 V HA -0.011 4.109 4.120 -0.001 0.000 0.229 202 V C 0.471 176.221 176.094 -0.573 0.000 1.062 202 V CA 1.587 63.667 62.300 -0.366 0.000 1.039 202 V CB -0.428 31.259 31.823 -0.227 0.000 0.667 202 V HN 0.856 nan 8.190 nan 0.000 0.474 203 E N -1.216 118.483 120.200 -0.836 0.000 2.459 203 E HA 0.662 5.011 4.350 -0.001 0.000 0.275 203 E C -0.563 175.374 176.600 -1.106 0.000 0.987 203 E CA -0.562 55.401 56.400 -0.729 0.000 0.828 203 E CB 2.164 31.749 29.700 -0.191 0.000 1.428 203 E HN 0.569 nan 8.360 nan 0.000 0.457 204 G N -0.186 108.187 108.800 -0.712 0.000 2.158 204 G HA2 0.186 4.146 3.960 -0.001 0.000 0.238 204 G HA3 0.186 4.146 3.960 -0.001 0.000 0.238 204 G C -0.028 174.579 174.900 -0.488 0.000 1.723 204 G CA -0.195 44.220 45.100 -1.141 0.000 0.911 204 G HN 0.760 nan 8.290 nan 0.000 0.741 205 S N 0.118 115.436 115.700 -0.637 0.000 2.603 205 S HA 0.302 4.771 4.470 -0.001 0.000 0.229 205 S C 1.988 176.462 174.600 -0.210 0.000 0.972 205 S CA 1.402 59.449 58.200 -0.255 0.000 0.935 205 S CB 0.538 63.663 63.200 -0.126 0.000 0.769 205 S HN 1.790 nan 8.310 nan 0.000 0.536 206 A N 1.032 123.675 122.820 -0.294 0.000 2.195 206 A HA 0.615 4.935 4.320 -0.001 0.000 0.210 206 A C 1.389 179.028 177.584 0.091 0.000 1.165 206 A CA 0.289 52.193 52.037 -0.222 0.000 0.806 206 A CB -0.902 17.706 19.000 -0.654 0.000 0.847 206 A HN 1.468 nan 8.150 nan 0.000 0.482 207 G N -0.203 108.654 108.800 0.096 0.000 2.880 207 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.617 207 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.617 207 G C -0.619 174.420 174.900 0.232 0.000 1.493 207 G CA -0.006 45.100 45.100 0.011 0.000 0.916 207 G HN 0.430 nan 8.290 nan 0.000 0.553 208 D N -0.062 120.166 120.400 -0.286 0.000 2.393 208 D HA 0.489 5.129 4.640 -0.001 0.000 0.232 208 D C 0.763 177.110 176.300 0.078 0.000 1.192 208 D CA 0.222 54.243 54.000 0.036 0.000 0.882 208 D CB 0.432 41.037 40.800 -0.325 0.000 1.038 208 D HN 0.277 nan 8.370 nan 0.000 0.499 209 S N 3.386 119.072 115.700 -0.022 0.000 2.741 209 S HA 0.160 4.630 4.470 -0.001 0.000 0.247 209 S C 0.895 175.260 174.600 -0.392 0.000 1.050 209 S CA -0.399 57.460 58.200 -0.569 0.000 1.025 209 S CB 0.335 62.715 63.200 -1.366 0.000 0.897 209 S HN 0.521 nan 8.310 nan 0.000 0.508 210 L N -0.324 120.930 121.223 0.052 0.000 2.730 210 L HA 0.330 4.670 4.340 -0.001 0.000 0.236 210 L C 2.123 179.123 176.870 0.216 0.000 1.061 210 L CA 0.806 55.761 54.840 0.192 0.000 0.898 210 L CB -0.114 42.031 42.059 0.143 0.000 1.270 210 L HN 0.191 nan 8.230 nan 0.000 0.500 211 T N -0.681 114.008 114.554 0.226 0.000 2.881 211 T HA -0.226 4.124 4.350 -0.001 0.000 0.270 211 T C 1.643 176.442 174.700 0.164 0.000 1.068 211 T CA 1.830 64.035 62.100 0.175 0.000 1.131 211 T CB -0.398 68.636 68.868 0.276 0.000 0.871 211 T HN 0.387 nan 8.240 nan 0.000 0.479 212 F N 1.146 121.131 119.950 0.058 0.000 2.236 212 F HA -0.164 4.363 4.527 -0.001 0.000 0.302 212 F C 2.058 177.819 175.800 -0.065 0.000 1.073 212 F CA 1.563 59.553 58.000 -0.016 0.000 1.336 212 F CB -0.230 38.732 39.000 -0.063 0.000 1.040 212 F HN 0.368 nan 8.300 nan 0.000 0.507 213 H N -0.384 118.692 119.070 0.008 0.000 2.539 213 H HA 0.046 4.602 4.556 -0.001 0.000 0.269 213 H C 0.642 175.896 175.328 -0.122 0.000 0.980 213 H CA 0.106 56.133 56.048 -0.036 0.000 1.152 213 H CB -0.553 29.339 29.762 0.216 0.000 1.407 213 H HN 0.281 nan 8.280 nan 0.000 0.564 214 N N 2.191 120.860 118.700 -0.051 0.000 2.395 214 N HA -0.165 4.575 4.740 -0.001 0.000 0.246 214 N C 0.189 175.641 175.510 -0.097 0.000 1.246 214 N CA 0.460 53.442 53.050 -0.113 0.000 0.879 214 N CB 0.307 38.751 38.487 -0.073 0.000 1.098 214 N HN 0.228 nan 8.380 nan 0.000 0.444 215 N N 1.339 119.979 118.700 -0.100 0.000 2.708 215 N HA -0.237 4.503 4.740 -0.001 0.000 0.255 215 N C -1.600 173.907 175.510 -0.004 0.000 1.046 215 N CA 0.780 53.800 53.050 -0.050 0.000 0.715 215 N CB -0.708 37.755 38.487 -0.041 0.000 0.895 215 N HN 0.735 nan 8.380 nan 0.000 0.545 216 Q N -0.312 119.516 119.800 0.046 0.000 2.345 216 Q HA 0.536 4.876 4.340 -0.001 0.000 0.275 216 Q C -0.961 175.215 176.000 0.294 0.000 1.063 216 Q CA -0.436 55.461 55.803 0.156 0.000 0.819 216 Q CB 1.535 30.394 28.738 0.202 0.000 1.356 216 Q HN 0.222 nan 8.270 nan 0.000 0.418 217 S N 2.245 118.117 115.700 0.286 0.000 2.564 217 S HA 0.322 4.792 4.470 -0.001 0.000 0.278 217 S C -0.459 174.430 174.600 0.482 0.000 1.333 217 S CA -0.301 58.121 58.200 0.369 0.000 1.048 217 S CB 0.058 63.410 63.200 0.253 0.000 0.900 217 S HN 0.497 nan 8.310 nan 0.000 0.505 218 F N 3.023 123.205 119.950 0.387 0.000 2.538 218 F HA 0.188 4.715 4.527 -0.000 0.000 0.371 218 F C 0.436 176.437 175.800 0.334 0.000 1.087 218 F CA -0.000 58.074 58.000 0.124 0.000 1.250 218 F CB 0.292 39.261 39.000 -0.051 0.000 1.110 218 F HN 0.393 nan 8.300 nan 0.000 0.570 219 S N 3.611 119.177 115.700 -0.223 0.000 2.478 219 S HA 0.482 4.952 4.470 -0.001 0.000 0.312 219 S C -0.237 174.243 174.600 -0.200 0.000 1.094 219 S CA -0.889 57.321 58.200 0.016 0.000 1.081 219 S CB 1.268 64.558 63.200 0.150 0.000 1.007 219 S HN 0.714 nan 8.310 nan 0.000 0.475 220 T N -0.538 114.081 114.554 0.109 0.000 2.881 220 T HA 0.348 4.698 4.350 -0.001 0.000 0.278 220 T C 1.338 176.085 174.700 0.079 0.000 0.982 220 T CA -1.064 61.064 62.100 0.047 0.000 0.989 220 T CB 0.747 69.762 68.868 0.245 0.000 1.058 220 T HN 0.639 nan 8.240 nan 0.000 0.529 221 K N 0.722 121.133 120.400 0.018 0.000 2.281 221 K HA -0.187 4.133 4.320 -0.001 0.000 0.203 221 K C 0.940 177.549 176.600 0.015 0.000 1.046 221 K CA 1.986 58.280 56.287 0.011 0.000 0.938 221 K CB -0.310 32.096 32.500 -0.156 0.000 0.737 221 K HN 0.817 nan 8.250 nan 0.000 0.458 222 D N -0.520 119.899 120.400 0.031 0.000 2.398 222 D HA -0.019 4.621 4.640 -0.001 0.000 0.210 222 D C -0.131 176.196 176.300 0.045 0.000 1.094 222 D CA -0.117 53.904 54.000 0.035 0.000 0.839 222 D CB 0.337 41.159 40.800 0.037 0.000 0.963 222 D HN 0.159 nan 8.370 nan 0.000 0.506 223 Q N 1.241 121.087 119.800 0.078 0.000 2.337 223 Q HA 0.135 4.475 4.340 -0.001 0.000 0.260 223 Q C -1.682 174.340 176.000 0.036 0.000 0.982 223 Q CA -0.473 55.326 55.803 -0.006 0.000 0.734 223 Q CB 1.897 30.561 28.738 -0.123 0.000 1.272 223 Q HN 0.100 nan 8.270 nan 0.000 0.461 224 D N 2.595 123.002 120.400 0.012 0.000 2.347 224 D HA 0.154 4.793 4.640 -0.001 0.000 0.235 224 D C -0.311 176.011 176.300 0.036 0.000 1.149 224 D CA -0.081 53.946 54.000 0.045 0.000 0.850 224 D CB 0.700 41.522 40.800 0.036 0.000 1.061 224 D HN 0.381 nan 8.370 nan 0.000 0.487 225 N N 3.438 122.186 118.700 0.080 0.000 2.365 225 N HA 0.057 4.797 4.740 -0.001 0.000 0.257 225 N C -0.064 175.521 175.510 0.125 0.000 1.287 225 N CA -0.326 52.773 53.050 0.081 0.000 0.882 225 N CB 0.666 39.211 38.487 0.096 0.000 1.250 225 N HN 0.542 nan 8.380 nan 0.000 0.507 226 D N 0.103 120.585 120.400 0.137 0.000 2.252 226 D HA 0.150 4.790 4.640 -0.001 0.000 0.289 226 D C 0.933 177.311 176.300 0.129 0.000 1.161 226 D CA -0.016 54.089 54.000 0.175 0.000 1.060 226 D CB 0.247 41.181 40.800 0.223 0.000 1.143 226 D HN -0.013 nan 8.370 nan 0.000 0.519 227 L N -1.567 119.733 121.223 0.128 0.000 3.664 227 L HA 0.268 4.608 4.340 -0.001 0.000 0.341 227 L C 0.389 177.311 176.870 0.087 0.000 1.247 227 L CA -0.410 54.486 54.840 0.093 0.000 1.133 227 L CB -0.081 42.028 42.059 0.083 0.000 1.498 227 L HN 0.357 nan 8.230 nan 0.000 0.628 228 N N 0.526 119.282 118.700 0.094 0.000 2.487 228 N HA 0.121 4.861 4.740 -0.001 0.000 0.292 228 N C 1.155 176.698 175.510 0.055 0.000 1.108 228 N CA 0.506 53.603 53.050 0.078 0.000 0.956 228 N CB 2.061 40.603 38.487 0.090 0.000 1.176 228 N HN 0.056 nan 8.380 nan 0.000 0.484 229 T N 0.016 114.595 114.554 0.041 0.000 2.821 229 T HA 0.019 4.369 4.350 -0.001 0.000 0.267 229 T C 1.288 176.000 174.700 0.020 0.000 1.046 229 T CA 0.480 62.596 62.100 0.027 0.000 1.139 229 T CB -0.500 68.379 68.868 0.019 0.000 0.871 229 T HN 0.517 nan 8.240 nan 0.000 0.454 230 G N 1.325 110.136 108.800 0.019 0.000 2.744 230 G HA2 0.223 4.182 3.960 -0.001 0.000 0.257 230 G HA3 0.223 4.182 3.960 -0.001 0.000 0.257 230 G C -0.387 174.518 174.900 0.008 0.000 1.244 230 G CA -0.692 44.410 45.100 0.004 0.000 0.916 230 G HN 0.622 nan 8.290 nan 0.000 0.564 231 N N -1.105 117.587 118.700 -0.013 0.000 2.485 231 N HA 0.215 4.955 4.740 -0.001 0.000 0.243 231 N C 1.169 176.652 175.510 -0.045 0.000 0.987 231 N CA -0.734 52.310 53.050 -0.009 0.000 0.940 231 N CB 0.676 39.161 38.487 -0.002 0.000 1.122 231 N HN 0.334 nan 8.380 nan 0.000 0.509 232 c N 2.548 121.127 118.600 -0.035 0.000 2.413 232 c HA -0.152 4.418 4.570 -0.001 0.000 0.278 232 c C 2.731 176.625 174.090 -0.327 0.000 1.224 232 c CA 1.218 57.451 56.329 -0.160 0.000 1.732 232 c CB -1.471 40.891 42.510 -0.247 0.000 2.050 232 c HN 0.931 nan 8.230 nan 0.000 0.463 233 A N 0.193 122.905 122.820 -0.180 0.000 1.892 233 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 233 A C 2.318 179.965 177.584 0.104 0.000 1.188 233 A CA 2.484 54.553 52.037 0.053 0.000 0.631 233 A CB -0.972 18.158 19.000 0.217 0.000 0.822 233 A HN 0.394 nan 8.150 nan 0.000 0.447 234 V N -0.227 119.729 119.914 0.070 0.000 2.407 234 V HA -0.298 3.821 4.120 -0.001 0.000 0.248 234 V C 2.639 178.657 176.094 -0.127 0.000 1.055 234 V CA 2.180 64.531 62.300 0.086 0.000 1.049 234 V CB -0.578 31.281 31.823 0.059 0.000 0.662 234 V HN 0.574 nan 8.190 nan 0.000 0.455 235 M N -1.418 118.004 119.600 -0.296 0.000 2.175 235 M HA -0.081 4.399 4.480 -0.001 0.000 0.264 235 M C 1.622 177.437 176.300 -0.809 0.000 1.063 235 M CA 2.006 56.931 55.300 -0.626 0.000 1.119 235 M CB -0.161 31.859 32.600 -0.967 0.000 1.377 235 M HN 0.375 nan 8.290 nan 0.000 0.415 236 F N -0.407 119.446 119.950 -0.162 0.000 2.682 236 F HA 0.222 4.748 4.527 -0.001 0.000 0.308 236 F C 0.084 175.780 175.800 -0.173 0.000 1.093 236 F CA -0.443 57.452 58.000 -0.176 0.000 1.244 236 F CB -0.131 38.744 39.000 -0.209 0.000 1.052 236 F HN 0.088 nan 8.300 nan 0.000 0.573 237 Q N 0.852 120.620 119.800 -0.053 0.000 2.417 237 Q HA 0.043 4.382 4.340 -0.001 0.000 0.362 237 Q C 0.116 176.215 176.000 0.165 0.000 1.384 237 Q CA 0.738 56.436 55.803 -0.176 0.000 1.017 237 Q CB -1.579 26.740 28.738 -0.698 0.000 1.157 237 Q HN 0.616 nan 8.270 nan 0.000 0.313 238 G N -0.635 108.414 108.800 0.415 0.000 2.322 238 G HA2 0.668 4.628 3.960 -0.001 0.000 0.295 238 G HA3 0.668 4.628 3.960 -0.001 0.000 0.295 238 G C -1.876 173.157 174.900 0.221 0.000 1.369 238 G CA -0.321 44.975 45.100 0.327 0.000 0.821 238 G HN 0.768 nan 8.290 nan 0.000 0.536 239 A N -0.307 122.449 122.820 -0.108 0.000 2.342 239 A HA 0.904 5.223 4.320 -0.001 0.000 0.323 239 A C -0.972 176.168 177.584 -0.740 0.000 1.125 239 A CA -0.520 51.128 52.037 -0.649 0.000 0.785 239 A CB 1.128 19.346 19.000 -1.304 0.000 1.221 239 A HN 1.122 nan 8.150 nan 0.000 0.463 240 W N 2.109 122.372 121.300 -1.728 0.000 3.057 240 W HA 0.252 4.911 4.660 -0.001 0.000 0.328 240 W C -1.054 174.714 176.519 -1.251 0.000 1.232 240 W CA -0.872 55.533 57.345 -1.566 0.000 1.187 240 W CB 0.947 29.419 29.460 -1.647 0.000 1.417 240 W HN 0.800 nan 8.180 nan 0.000 0.569 241 W N 3.732 124.830 121.300 -0.336 0.000 1.524 241 W HA 0.039 4.698 4.660 -0.001 0.000 0.483 241 W C -0.421 176.238 176.519 0.233 0.000 0.608 241 W CA -0.138 57.212 57.345 0.007 0.000 2.568 241 W CB -1.415 28.076 29.460 0.052 0.000 0.900 241 W HN 0.049 nan 8.180 nan 0.000 0.375 242 Y N 1.507 122.049 120.300 0.403 0.000 2.712 242 Y HA -0.085 4.465 4.550 -0.000 0.000 0.333 242 Y C 1.463 177.566 175.900 0.338 0.000 1.225 242 Y CA 0.694 59.075 58.100 0.468 0.000 1.499 242 Y CB 0.747 39.388 38.460 0.302 0.000 1.288 242 Y HN 0.077 nan 8.280 nan 0.000 0.575 243 K N 1.220 121.899 120.400 0.465 0.000 2.629 243 K HA 0.117 4.437 4.320 -0.001 0.000 0.239 243 K C 0.008 176.738 176.600 0.217 0.000 1.102 243 K CA 0.233 56.638 56.287 0.197 0.000 1.019 243 K CB 0.230 32.670 32.500 -0.101 0.000 1.481 243 K HN 0.465 nan 8.250 nan 0.000 0.455 244 N N -0.223 118.623 118.700 0.243 0.000 2.679 244 N HA 0.146 4.886 4.740 -0.001 0.000 0.240 244 N C -0.783 174.857 175.510 0.218 0.000 1.537 244 N CA -0.098 53.081 53.050 0.214 0.000 0.793 244 N CB 0.126 38.705 38.487 0.154 0.000 1.391 244 N HN 0.177 nan 8.380 nan 0.000 0.524 245 c N -0.301 118.428 118.600 0.214 0.000 2.374 245 c HA 0.363 4.933 4.570 -0.001 0.000 0.412 245 c C 0.176 174.586 174.090 0.533 0.000 1.421 245 c CA 0.167 56.680 56.329 0.306 0.000 2.484 245 c CB -0.262 42.398 42.510 0.250 0.000 2.598 245 c HN 0.741 nan 8.230 nan 0.000 0.584 246 H N -1.033 118.183 119.070 0.243 0.000 3.016 246 H HA 0.354 4.910 4.556 -0.001 0.000 0.362 246 H C -0.369 175.119 175.328 0.267 0.000 1.233 246 H CA 0.313 56.648 56.048 0.478 0.000 1.124 246 H CB 1.028 31.043 29.762 0.421 0.000 1.850 246 H HN 0.156 nan 8.280 nan 0.000 0.549 247 T N -1.038 113.723 114.554 0.346 0.000 2.959 247 T HA 0.206 4.556 4.350 -0.001 0.000 0.254 247 T C 0.324 175.003 174.700 -0.035 0.000 1.003 247 T CA 0.367 62.418 62.100 -0.082 0.000 0.950 247 T CB -0.150 68.498 68.868 -0.366 0.000 1.090 247 T HN 0.674 nan 8.240 nan 0.000 0.503 248 S N 0.974 116.806 115.700 0.220 0.000 2.541 248 S HA 0.720 5.189 4.470 -0.001 0.000 0.280 248 S C -1.012 173.240 174.600 -0.580 0.000 1.112 248 S CA -0.805 57.341 58.200 -0.090 0.000 0.925 248 S CB 1.915 64.987 63.200 -0.212 0.000 1.067 248 S HN 0.064 nan 8.310 nan 0.000 0.479 249 N N 1.460 119.705 118.700 -0.758 0.000 2.636 249 N HA 0.268 5.008 4.740 -0.001 0.000 0.287 249 N C -0.117 174.840 175.510 -0.921 0.000 1.817 249 N CA -0.284 52.011 53.050 -1.259 0.000 0.842 249 N CB 0.126 38.035 38.487 -0.962 0.000 1.353 249 N HN 0.491 nan 8.380 nan 0.000 0.500 250 L N 0.109 120.673 121.223 -1.099 0.000 2.456 250 L HA 0.150 4.490 4.340 -0.001 0.000 0.224 250 L C 0.822 177.621 176.870 -0.118 0.000 1.148 250 L CA 1.015 55.711 54.840 -0.240 0.000 0.825 250 L CB -0.512 41.704 42.059 0.262 0.000 0.937 250 L HN 0.307 nan 8.230 nan 0.000 0.450 251 N N -0.624 117.981 118.700 -0.159 0.000 2.251 251 N HA 0.140 4.880 4.740 -0.001 0.000 0.217 251 N C 0.873 176.413 175.510 0.051 0.000 1.124 251 N CA 0.280 53.358 53.050 0.048 0.000 0.843 251 N CB 0.409 39.068 38.487 0.287 0.000 1.024 251 N HN 0.193 nan 8.380 nan 0.000 0.501 252 G N 0.017 108.769 108.800 -0.080 0.000 2.553 252 G HA2 0.191 4.150 3.960 -0.001 0.000 0.278 252 G HA3 0.191 4.150 3.960 -0.001 0.000 0.278 252 G C 0.248 175.168 174.900 0.033 0.000 1.349 252 G CA -0.533 44.551 45.100 -0.026 0.000 1.037 252 G HN 0.076 nan 8.290 nan 0.000 0.508 253 R N -0.888 119.613 120.500 0.002 0.000 2.491 253 R HA 0.008 4.348 4.340 -0.001 0.000 0.283 253 R C -0.892 175.446 176.300 0.063 0.000 1.072 253 R CA -0.305 55.820 56.100 0.041 0.000 1.048 253 R CB 0.664 30.934 30.300 -0.050 0.000 0.983 253 R HN 0.518 nan 8.270 nan 0.000 0.450 254 Y N 3.744 124.063 120.300 0.031 0.000 2.530 254 Y HA 0.011 4.560 4.550 -0.001 0.000 0.340 254 Y C 1.002 176.926 175.900 0.040 0.000 1.247 254 Y CA 0.233 58.366 58.100 0.055 0.000 1.727 254 Y CB -0.271 38.245 38.460 0.094 0.000 1.613 254 Y HN 0.522 nan 8.280 nan 0.000 0.464 255 L N 3.751 124.899 121.223 -0.124 0.000 2.558 255 L HA 0.105 4.445 4.340 -0.001 0.000 0.225 255 L C 0.610 177.378 176.870 -0.169 0.000 1.128 255 L CA 0.167 54.941 54.840 -0.109 0.000 0.868 255 L CB -0.186 41.771 42.059 -0.170 0.000 1.006 255 L HN 0.507 nan 8.230 nan 0.000 0.454 256 R N 0.582 120.901 120.500 -0.302 0.000 3.125 256 R HA -0.144 4.195 4.340 -0.001 0.000 0.258 256 R C 0.609 176.342 176.300 -0.945 0.000 0.968 256 R CA 0.230 56.015 56.100 -0.525 0.000 0.656 256 R CB -2.205 27.909 30.300 -0.310 0.000 1.251 256 R HN 0.605 nan 8.270 nan 0.000 0.428 257 G N -0.652 107.598 108.800 -0.918 0.000 2.503 257 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.235 257 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.235 257 G C -0.232 174.055 174.900 -1.021 0.000 1.179 257 G CA -0.167 44.156 45.100 -1.295 0.000 0.944 257 G HN 0.303 nan 8.290 nan 0.000 0.580 258 T N 2.103 116.326 114.554 -0.551 0.000 2.834 258 T HA 0.552 4.902 4.350 -0.001 0.000 0.298 258 T C 0.110 174.692 174.700 -0.197 0.000 0.966 258 T CA 1.215 63.157 62.100 -0.263 0.000 1.141 258 T CB 0.505 69.339 68.868 -0.057 0.000 0.905 258 T HN 1.078 nan 8.240 nan 0.000 0.535 259 H N -0.522 118.491 119.070 -0.095 0.000 2.717 259 H HA 0.662 5.218 4.556 -0.001 0.000 0.366 259 H C 1.018 176.350 175.328 0.006 0.000 1.132 259 H CA -1.035 54.976 56.048 -0.061 0.000 1.180 259 H CB 1.000 30.717 29.762 -0.074 0.000 1.678 259 H HN 0.472 nan 8.280 nan 0.000 0.537 260 G N 1.317 110.211 108.800 0.157 0.000 2.394 260 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.215 260 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.215 260 G C 0.408 175.435 174.900 0.213 0.000 1.165 260 G CA 0.416 45.596 45.100 0.132 0.000 0.784 260 G HN 0.905 nan 8.290 nan 0.000 0.535 261 S N -0.286 115.547 115.700 0.222 0.000 2.559 261 S HA 0.219 4.689 4.470 -0.001 0.000 0.282 261 S C -0.333 174.490 174.600 0.372 0.000 1.336 261 S CA -0.646 57.678 58.200 0.207 0.000 1.037 261 S CB 0.686 63.921 63.200 0.059 0.000 0.853 261 S HN 0.177 nan 8.310 nan 0.000 0.523 262 F N 2.850 122.894 119.950 0.157 0.000 2.404 262 F HA 0.508 5.034 4.527 -0.000 0.000 0.358 262 F C 1.036 177.029 175.800 0.322 0.000 1.120 262 F CA -0.551 57.569 58.000 0.201 0.000 1.144 262 F CB -0.151 38.925 39.000 0.126 0.000 1.133 262 F HN 1.173 nan 8.300 nan 0.000 0.495 263 A N 4.394 127.095 122.820 -0.199 0.000 2.799 263 A HA -0.330 3.990 4.320 -0.001 0.000 0.287 263 A C 0.841 178.497 177.584 0.119 0.000 1.484 263 A CA 1.371 53.274 52.037 -0.223 0.000 0.813 263 A CB -2.579 15.656 19.000 -1.274 0.000 1.009 263 A HN 0.948 nan 8.150 nan 0.000 0.545 264 N N -0.423 118.338 118.700 0.102 0.000 2.235 264 N HA 0.355 5.095 4.740 -0.001 0.000 0.231 264 N C 0.528 175.941 175.510 -0.161 0.000 1.177 264 N CA 0.791 53.859 53.050 0.029 0.000 0.874 264 N CB -0.232 38.267 38.487 0.020 0.000 1.097 264 N HN 0.755 nan 8.380 nan 0.000 0.518 265 G N 0.282 108.966 108.800 -0.193 0.000 2.568 265 G HA2 0.526 4.486 3.960 -0.001 0.000 0.293 265 G HA3 0.526 4.486 3.960 -0.001 0.000 0.293 265 G C -0.186 174.703 174.900 -0.018 0.000 1.347 265 G CA -0.927 44.078 45.100 -0.157 0.000 1.039 265 G HN 0.203 nan 8.290 nan 0.000 0.523 266 I N 2.177 122.761 120.570 0.024 0.000 2.455 266 I HA 0.075 4.245 4.170 -0.001 0.000 0.303 266 I C -0.448 175.820 176.117 0.251 0.000 1.180 266 I CA -0.165 61.182 61.300 0.078 0.000 1.469 266 I CB -0.767 37.287 38.000 0.090 0.000 1.480 266 I HN 0.101 nan 8.210 nan 0.000 0.669 267 N N 5.783 124.594 118.700 0.186 0.000 2.361 267 N HA 0.366 5.106 4.740 -0.001 0.000 0.302 267 N C -1.353 174.361 175.510 0.341 0.000 1.074 267 N CA -0.472 52.752 53.050 0.290 0.000 0.850 267 N CB 2.622 41.263 38.487 0.257 0.000 1.228 267 N HN 0.521 nan 8.380 nan 0.000 0.491 268 W N 3.751 125.183 121.300 0.219 0.000 2.543 268 W HA 0.235 4.895 4.660 -0.000 0.000 0.318 268 W C 0.766 177.283 176.519 -0.002 0.000 1.002 268 W CA -0.577 56.844 57.345 0.127 0.000 1.302 268 W CB 1.173 30.723 29.460 0.149 0.000 1.299 268 W HN 0.634 nan 8.180 nan 0.000 0.424 269 K N 1.990 122.218 120.400 -0.286 0.000 2.032 269 K HA -0.190 4.130 4.320 -0.001 0.000 0.209 269 K C 1.759 178.230 176.600 -0.214 0.000 1.048 269 K CA 2.375 58.376 56.287 -0.476 0.000 0.927 269 K CB -0.140 31.895 32.500 -0.775 0.000 0.712 269 K HN 0.439 nan 8.250 nan 0.000 0.441 270 S N -0.728 114.912 115.700 -0.100 0.000 2.515 270 S HA 0.003 4.473 4.470 -0.001 0.000 0.231 270 S C 1.659 176.369 174.600 0.183 0.000 0.987 270 S CA 0.501 58.721 58.200 0.033 0.000 0.936 270 S CB -0.051 63.165 63.200 0.026 0.000 0.766 270 S HN 0.429 nan 8.310 nan 0.000 0.528 271 G N 1.838 110.882 108.800 0.406 0.000 2.535 271 G HA2 0.166 4.126 3.960 -0.001 0.000 0.210 271 G HA3 0.166 4.126 3.960 -0.001 0.000 0.210 271 G C 0.867 175.847 174.900 0.134 0.000 1.593 271 G CA -0.237 45.048 45.100 0.308 0.000 0.948 271 G HN 0.442 nan 8.290 nan 0.000 0.476 272 K N 0.597 121.065 120.400 0.113 0.000 2.440 272 K HA 0.369 4.689 4.320 -0.001 0.000 0.206 272 K C 0.779 177.331 176.600 -0.081 0.000 1.025 272 K CA 0.390 56.593 56.287 -0.139 0.000 1.135 272 K CB 0.751 32.947 32.500 -0.506 0.000 0.856 272 K HN 0.684 nan 8.250 nan 0.000 0.502 273 G N 0.915 109.697 108.800 -0.031 0.000 2.693 273 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.226 273 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.226 273 G C -0.034 174.814 174.900 -0.087 0.000 1.354 273 G CA -0.429 44.597 45.100 -0.123 0.000 0.873 273 G HN 0.221 nan 8.290 nan 0.000 0.562 274 Y N 1.227 121.516 120.300 -0.020 0.000 2.529 274 Y HA 0.205 4.755 4.550 -0.000 0.000 0.290 274 Y C 2.350 178.238 175.900 -0.019 0.000 1.177 274 Y CA 1.028 59.086 58.100 -0.070 0.000 1.305 274 Y CB 0.328 38.694 38.460 -0.156 0.000 1.047 274 Y HN 0.420 nan 8.280 nan 0.000 0.522 275 N N -1.581 117.130 118.700 0.018 0.000 2.240 275 N HA -0.002 4.738 4.740 -0.001 0.000 0.240 275 N C -1.291 173.820 175.510 -0.665 0.000 1.277 275 N CA 0.122 52.957 53.050 -0.357 0.000 0.873 275 N CB 0.740 39.177 38.487 -0.082 0.000 1.222 275 N HN 0.147 nan 8.380 nan 0.000 0.507 276 Y N 0.790 120.801 120.300 -0.482 0.000 2.361 276 Y HA 0.368 4.917 4.550 -0.001 0.000 0.337 276 Y C -0.740 175.053 175.900 -0.179 0.000 0.965 276 Y CA -0.723 57.157 58.100 -0.366 0.000 1.091 276 Y CB 1.678 39.951 38.460 -0.312 0.000 1.182 276 Y HN -0.241 nan 8.280 nan 0.000 0.450 277 S N 5.995 121.491 115.700 -0.340 0.000 2.498 277 S HA 0.420 4.890 4.470 -0.001 0.000 0.324 277 S C -0.997 173.530 174.600 -0.122 0.000 1.071 277 S CA -0.406 57.745 58.200 -0.082 0.000 1.113 277 S CB -0.079 63.114 63.200 -0.011 0.000 0.976 277 S HN 0.588 nan 8.310 nan 0.000 0.462 278 Y N 2.980 123.327 120.300 0.078 0.000 2.546 278 Y HA 0.033 4.583 4.550 -0.000 0.000 0.351 278 Y C 1.800 177.579 175.900 -0.201 0.000 1.266 278 Y CA 0.507 58.647 58.100 0.067 0.000 1.487 278 Y CB 0.522 38.999 38.460 0.029 0.000 1.365 278 Y HN 0.663 nan 8.280 nan 0.000 0.642 279 K N 0.080 120.279 120.400 -0.336 0.000 2.098 279 K HA 0.135 4.455 4.320 -0.001 0.000 0.203 279 K C -0.556 175.998 176.600 -0.076 0.000 1.051 279 K CA 0.767 56.655 56.287 -0.666 0.000 0.957 279 K CB 0.240 32.062 32.500 -1.129 0.000 0.738 279 K HN 0.406 nan 8.250 nan 0.000 0.447 280 V N 0.595 120.491 119.914 -0.029 0.000 2.876 280 V HA 0.333 4.453 4.120 -0.001 0.000 0.312 280 V C -1.093 174.971 176.094 -0.049 0.000 1.085 280 V CA -0.814 61.486 62.300 0.000 0.000 0.945 280 V CB 1.775 33.581 31.823 -0.028 0.000 1.017 280 V HN 0.310 nan 8.190 nan 0.000 0.428 281 S N 3.299 118.953 115.700 -0.078 0.000 2.546 281 S HA 0.744 5.214 4.470 -0.001 0.000 0.272 281 S C -1.384 173.107 174.600 -0.181 0.000 1.140 281 S CA -0.694 57.411 58.200 -0.158 0.000 0.920 281 S CB 2.174 65.302 63.200 -0.120 0.000 1.083 281 S HN 0.750 nan 8.310 nan 0.000 0.476 282 E N 2.602 122.662 120.200 -0.233 0.000 2.308 282 E HA 0.445 4.795 4.350 -0.001 0.000 0.275 282 E C -1.272 175.115 176.600 -0.354 0.000 0.890 282 E CA -0.627 55.597 56.400 -0.293 0.000 0.754 282 E CB 2.344 31.884 29.700 -0.267 0.000 1.207 282 E HN 0.693 nan 8.360 nan 0.000 0.426 283 M N 3.306 122.592 119.600 -0.524 0.000 2.190 283 M HA 0.391 4.871 4.480 -0.001 0.000 0.312 283 M C -0.721 175.087 176.300 -0.821 0.000 0.990 283 M CA -0.659 54.228 55.300 -0.688 0.000 0.927 283 M CB 1.516 33.578 32.600 -0.897 0.000 1.571 283 M HN 0.337 nan 8.290 nan 0.000 0.427 284 K N 1.952 122.151 120.400 -0.335 0.000 2.477 284 K HA 0.856 5.176 4.320 -0.001 0.000 0.255 284 K C -1.130 175.673 176.600 0.338 0.000 0.952 284 K CA -0.976 55.315 56.287 0.007 0.000 0.826 284 K CB 2.427 34.902 32.500 -0.042 0.000 1.331 284 K HN 0.520 nan 8.250 nan 0.000 0.437 285 V N -1.470 118.725 119.914 0.468 0.000 2.864 285 V HA 0.766 4.886 4.120 -0.001 0.000 0.314 285 V C -0.745 175.514 176.094 0.275 0.000 1.073 285 V CA -0.983 61.574 62.300 0.428 0.000 0.956 285 V CB 1.731 33.719 31.823 0.275 0.000 1.023 285 V HN 0.995 nan 8.190 nan 0.000 0.435 286 R N 2.370 122.874 120.500 0.007 0.000 2.604 286 R HA 0.529 4.869 4.340 -0.001 0.000 0.270 286 R C -3.170 173.004 176.300 -0.211 0.000 1.052 286 R CA -1.847 54.046 56.100 -0.345 0.000 0.902 286 R CB 2.880 32.505 30.300 -1.125 0.000 1.233 286 R HN 0.593 nan 8.270 nan 0.000 0.455 287 P HA -0.032 nan 4.420 nan 0.000 0.261 287 P C -0.613 176.607 177.300 -0.134 0.000 1.183 287 P CA 0.430 63.459 63.100 -0.119 0.000 0.761 287 P CB 0.795 32.429 31.700 -0.111 0.000 0.785 288 A N 0.000 122.777 122.820 -0.072 0.000 2.254 288 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 288 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 288 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486