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 2wrr_1_H DATA FIRST_RESID 12 DATA SEQUENCE PKGVSVEVAP GRVKVKGPKG ELEVPVSPEM RVVVEEGVVR VERPSDERRH DATA SEQUENCE KSLHGLTRTL IANAVKGVSE GYSKELLIKG IGYRARLVGR ALELTVGFSH DATA SEQUENCE PVVVEPPEGI TFEVPEPTRV RVSGIDKQKV GQVAANIRAI RKPSAYHEKG DATA SEQUENCE IYYAGEPVRL 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.303 177.300 0.004 0.000 1.155 12 P CA 0.000 63.102 63.100 0.004 0.000 0.800 12 P CB 0.000 31.701 31.700 0.002 0.000 0.726 13 K N 0.318 120.720 120.400 0.004 0.000 2.001 13 K HA -0.014 4.306 4.320 0.000 0.000 0.208 13 K C 1.662 178.265 176.600 0.005 0.000 1.048 13 K CA 1.736 58.025 56.287 0.004 0.000 0.932 13 K CB -0.811 31.691 32.500 0.004 0.000 0.715 13 K HN 0.745 nan 8.250 nan 0.000 0.437 14 G N 2.172 110.975 108.800 0.005 0.000 2.740 14 G HA2 0.021 3.981 3.960 0.000 0.000 0.208 14 G HA3 0.021 3.981 3.960 0.000 0.000 0.208 14 G C 0.787 175.692 174.900 0.008 0.000 1.148 14 G CA 0.685 45.789 45.100 0.007 0.000 0.795 14 G HN 0.212 nan 8.290 nan 0.000 0.526 15 V N -4.429 115.489 119.914 0.007 0.000 3.271 15 V HA 0.921 5.041 4.120 0.000 0.000 0.305 15 V C -0.300 175.799 176.094 0.008 0.000 1.303 15 V CA -0.844 61.461 62.300 0.009 0.000 1.038 15 V CB 1.842 33.670 31.823 0.008 0.000 1.197 15 V HN -0.109 nan 8.190 nan 0.000 0.478 16 S N -0.114 115.591 115.700 0.009 0.000 2.689 16 S HA 0.327 4.797 4.470 0.000 0.000 0.151 16 S C -0.878 173.727 174.600 0.009 0.000 1.155 16 S CA -0.330 57.875 58.200 0.008 0.000 1.144 16 S CB 0.859 64.064 63.200 0.008 0.000 1.526 16 S HN 0.843 nan 8.310 nan 0.000 0.419 17 V N 3.369 123.289 119.914 0.009 0.000 2.381 17 V HA 0.166 4.286 4.120 0.000 0.000 0.257 17 V C 0.880 176.980 176.094 0.009 0.000 1.057 17 V CA -0.113 62.192 62.300 0.009 0.000 1.013 17 V CB -0.194 31.634 31.823 0.009 0.000 1.069 17 V HN 0.598 nan 8.190 nan 0.000 0.484 18 E N 3.300 123.506 120.200 0.009 0.000 2.816 18 E HA 0.512 4.862 4.350 0.000 0.000 0.260 18 E C -0.164 176.442 176.600 0.009 0.000 1.414 18 E CA -0.195 56.210 56.400 0.009 0.000 1.074 18 E CB 1.231 30.936 29.700 0.008 0.000 1.123 18 E HN 0.390 nan 8.360 nan 0.000 0.664 19 V N -1.546 118.373 119.914 0.009 0.000 3.167 19 V HA 0.861 4.981 4.120 0.000 0.000 0.310 19 V C -0.279 175.820 176.094 0.009 0.000 1.207 19 V CA -0.169 62.136 62.300 0.009 0.000 1.059 19 V CB 1.759 33.587 31.823 0.009 0.000 1.079 19 V HN 0.944 nan 8.190 nan 0.000 0.446 20 A N 0.924 123.750 122.820 0.009 0.000 2.645 20 A HA 0.681 5.001 4.320 0.000 0.000 0.291 20 A C -2.834 174.755 177.584 0.009 0.000 1.030 20 A CA 0.012 52.054 52.037 0.008 0.000 0.566 20 A CB -0.516 18.489 19.000 0.008 0.000 1.527 20 A HN 0.587 nan 8.150 nan 0.000 0.684 21 P HA 0.212 nan 4.420 nan 0.000 0.203 21 P C 0.997 178.302 177.300 0.009 0.000 1.211 21 P CA 1.540 64.645 63.100 0.009 0.000 0.913 21 P CB 0.047 31.751 31.700 0.007 0.000 0.745 22 G N -0.377 108.427 108.800 0.007 0.000 4.420 22 G HA2 0.264 4.224 3.960 0.000 0.000 0.299 22 G HA3 0.264 4.224 3.960 0.000 0.000 0.299 22 G C 0.293 175.197 174.900 0.007 0.000 1.343 22 G CA -0.199 44.905 45.100 0.006 0.000 1.272 22 G HN -0.028 nan 8.290 nan 0.000 0.610 23 R N -1.198 119.307 120.500 0.008 0.000 3.404 23 R HA 0.847 5.187 4.340 0.000 0.000 0.243 23 R C -1.008 175.298 176.300 0.009 0.000 1.474 23 R CA -0.819 55.286 56.100 0.008 0.000 1.018 23 R CB 1.054 31.359 30.300 0.008 0.000 1.568 23 R HN 0.207 nan 8.270 nan 0.000 0.498 24 V N 0.157 120.077 119.914 0.009 0.000 2.647 24 V HA 0.094 4.214 4.120 0.000 0.000 0.288 24 V C -1.852 174.248 176.094 0.010 0.000 1.865 24 V CA -0.924 61.382 62.300 0.010 0.000 0.841 24 V CB 1.905 33.734 31.823 0.010 0.000 1.332 24 V HN 0.649 nan 8.190 nan 0.000 0.358 25 K N 1.592 121.998 120.400 0.010 0.000 2.723 25 K HA 0.535 4.855 4.320 0.000 0.000 0.229 25 K C -1.082 175.524 176.600 0.011 0.000 1.022 25 K CA -0.516 55.778 56.287 0.011 0.000 1.045 25 K CB 2.046 34.552 32.500 0.010 0.000 1.227 25 K HN 0.417 nan 8.250 nan 0.000 0.516 26 V N 3.583 123.505 119.914 0.012 0.000 2.446 26 V HA 0.060 4.180 4.120 0.000 0.000 0.276 26 V C 0.147 176.250 176.094 0.015 0.000 1.030 26 V CA 0.190 62.498 62.300 0.013 0.000 1.033 26 V CB 0.038 31.870 31.823 0.014 0.000 0.993 26 V HN 0.508 nan 8.190 nan 0.000 0.477 27 K N 3.861 124.269 120.400 0.014 0.000 2.292 27 K HA 0.795 5.115 4.320 0.000 0.000 0.257 27 K C 0.310 176.919 176.600 0.016 0.000 0.940 27 K CA -0.319 55.977 56.287 0.015 0.000 0.811 27 K CB 2.354 34.862 32.500 0.012 0.000 1.120 27 K HN 0.849 nan 8.250 nan 0.000 0.428 28 G N 2.267 111.078 108.800 0.019 0.000 2.529 28 G HA2 0.197 4.157 3.960 0.000 0.000 0.238 28 G HA3 0.197 4.157 3.960 0.000 0.000 0.238 28 G C -2.375 172.540 174.900 0.026 0.000 1.207 28 G CA -0.554 44.558 45.100 0.021 0.000 0.928 28 G HN 0.355 nan 8.290 nan 0.000 0.495 29 P HA 0.128 nan 4.420 nan 0.000 0.199 29 P C 1.476 178.803 177.300 0.046 0.000 1.169 29 P CA 1.000 64.123 63.100 0.038 0.000 0.900 29 P CB 0.103 31.831 31.700 0.047 0.000 0.733 30 K N -0.148 120.293 120.400 0.067 0.000 2.304 30 K HA -0.026 4.294 4.320 0.000 0.000 0.204 30 K C 1.237 177.871 176.600 0.056 0.000 1.044 30 K CA 1.579 57.914 56.287 0.079 0.000 0.932 30 K CB -1.123 31.460 32.500 0.138 0.000 0.735 30 K HN 0.519 nan 8.250 nan 0.000 0.468 31 G N 0.244 109.071 108.800 0.045 0.000 2.361 31 G HA2 -0.015 3.945 3.960 0.000 0.000 0.305 31 G HA3 -0.015 3.945 3.960 0.000 0.000 0.305 31 G C -1.933 172.985 174.900 0.030 0.000 1.367 31 G CA -0.848 44.273 45.100 0.035 0.000 0.951 31 G HN 0.013 nan 8.290 nan 0.000 0.615 32 E N 0.026 120.241 120.200 0.024 0.000 2.133 32 E HA 0.564 4.914 4.350 0.000 0.000 0.274 32 E C -0.207 176.405 176.600 0.021 0.000 0.930 32 E CA -0.661 55.751 56.400 0.021 0.000 0.770 32 E CB 0.845 30.555 29.700 0.016 0.000 1.104 32 E HN 0.444 nan 8.360 nan 0.000 0.403 33 L N 3.575 124.811 121.223 0.020 0.000 2.307 33 L HA 0.360 4.700 4.340 0.000 0.000 0.282 33 L C 0.425 177.305 176.870 0.016 0.000 1.051 33 L CA -0.653 54.199 54.840 0.019 0.000 0.804 33 L CB 1.330 43.401 42.059 0.021 0.000 1.197 33 L HN 0.480 nan 8.230 nan 0.000 0.431 34 E N 2.849 123.058 120.200 0.014 0.000 2.674 34 E HA 0.167 4.517 4.350 0.000 0.000 0.240 34 E C -0.790 175.817 176.600 0.011 0.000 1.213 34 E CA -0.290 56.117 56.400 0.012 0.000 1.357 34 E CB 0.975 30.681 29.700 0.011 0.000 1.467 34 E HN 0.260 nan 8.360 nan 0.000 0.448 35 V N 4.751 124.672 119.914 0.011 0.000 2.387 35 V HA 0.125 4.245 4.120 0.000 0.000 0.260 35 V C -1.718 174.382 176.094 0.009 0.000 1.054 35 V CA -1.049 61.257 62.300 0.010 0.000 0.967 35 V CB 0.450 32.279 31.823 0.011 0.000 1.036 35 V HN 0.247 nan 8.190 nan 0.000 0.481 36 P HA 0.534 nan 4.420 nan 0.000 0.279 36 P C -0.817 176.486 177.300 0.005 0.000 1.252 36 P CA -0.168 62.935 63.100 0.006 0.000 0.811 36 P CB 2.245 33.948 31.700 0.005 0.000 1.035 37 V N -0.746 119.171 119.914 0.005 0.000 3.076 37 V HA 0.462 4.582 4.120 0.000 0.000 0.311 37 V C 0.311 176.407 176.094 0.003 0.000 1.346 37 V CA -0.821 61.481 62.300 0.004 0.000 1.056 37 V CB 1.193 33.021 31.823 0.008 0.000 1.093 37 V HN 0.682 nan 8.190 nan 0.000 0.468 38 S N -0.152 115.549 115.700 0.002 0.000 2.652 38 S HA 0.482 4.952 4.470 0.000 0.000 0.270 38 S C -1.963 172.642 174.600 0.008 0.000 1.243 38 S CA -0.863 57.336 58.200 -0.002 0.000 0.999 38 S CB 1.094 64.286 63.200 -0.013 0.000 0.973 38 S HN 0.662 nan 8.310 nan 0.000 0.544 39 P HA 0.307 nan 4.420 nan 0.000 0.257 39 P C -0.780 176.543 177.300 0.039 0.000 1.325 39 P CA 0.176 63.288 63.100 0.020 0.000 0.850 39 P CB 0.196 31.905 31.700 0.016 0.000 1.324 40 E N 0.514 120.744 120.200 0.050 0.000 2.261 40 E HA 0.401 4.751 4.350 0.000 0.000 0.239 40 E C 0.209 176.868 176.600 0.098 0.000 0.991 40 E CA -0.074 56.389 56.400 0.106 0.000 0.847 40 E CB 0.984 30.796 29.700 0.186 0.000 1.223 40 E HN 0.070 nan 8.360 nan 0.000 0.446 41 M N 1.299 120.939 119.600 0.067 0.000 1.408 41 M HA 0.003 4.483 4.480 0.000 0.000 0.553 41 M C -1.385 174.936 176.300 0.035 0.000 2.224 41 M CA 0.869 56.200 55.300 0.052 0.000 0.519 41 M CB 0.186 32.821 32.600 0.058 0.000 4.218 41 M HN 0.254 nan 8.290 nan 0.000 0.656 42 R N -0.207 120.312 120.500 0.032 0.000 4.883 42 R HA 0.314 4.654 4.340 0.000 0.000 0.225 42 R C -2.077 174.237 176.300 0.022 0.000 0.679 42 R CA 0.354 56.469 56.100 0.024 0.000 0.970 42 R CB -1.213 29.099 30.300 0.020 0.000 1.349 42 R HN 1.718 nan 8.270 nan 0.000 0.479 43 V N -0.640 119.284 119.914 0.018 0.000 2.966 43 V HA 0.603 4.723 4.120 0.000 0.000 0.288 43 V C -0.224 175.879 176.094 0.014 0.000 1.380 43 V CA -0.842 61.469 62.300 0.017 0.000 0.966 43 V CB 1.453 33.288 31.823 0.020 0.000 1.115 43 V HN 0.598 nan 8.190 nan 0.000 0.436 44 V N 2.103 122.024 119.914 0.012 0.000 3.503 44 V HA 0.423 4.543 4.120 0.000 0.000 0.294 44 V C 0.771 176.871 176.094 0.010 0.000 1.102 44 V CA -0.781 61.525 62.300 0.010 0.000 0.979 44 V CB 1.764 33.592 31.823 0.008 0.000 1.240 44 V HN 0.828 nan 8.190 nan 0.000 0.444 45 V N 2.142 122.061 119.914 0.009 0.000 2.519 45 V HA -0.048 4.072 4.120 0.000 0.000 0.258 45 V C 0.970 177.069 176.094 0.009 0.000 0.989 45 V CA 0.380 62.685 62.300 0.008 0.000 1.170 45 V CB -1.031 30.796 31.823 0.007 0.000 1.066 45 V HN 0.746 nan 8.190 nan 0.000 0.469 46 E N 4.892 125.098 120.200 0.010 0.000 3.259 46 E HA -0.007 4.343 4.350 0.000 0.000 0.307 46 E C 1.014 177.619 176.600 0.009 0.000 1.375 46 E CA 0.086 56.493 56.400 0.011 0.000 1.472 46 E CB -0.477 29.230 29.700 0.013 0.000 1.174 46 E HN 0.843 nan 8.360 nan 0.000 0.473 47 E N -0.514 119.691 120.200 0.008 0.000 3.574 47 E HA -0.332 4.018 4.350 0.000 0.000 0.379 47 E C 1.205 177.809 176.600 0.006 0.000 1.582 47 E CA 1.426 57.830 56.400 0.007 0.000 1.849 47 E CB -1.089 28.614 29.700 0.006 0.000 1.717 47 E HN 0.490 nan 8.360 nan 0.000 0.433 48 G N 0.156 108.960 108.800 0.006 0.000 2.542 48 G HA2 0.285 4.245 3.960 0.000 0.000 0.211 48 G HA3 0.285 4.245 3.960 0.000 0.000 0.211 48 G C 0.752 175.655 174.900 0.005 0.000 1.702 48 G CA 0.923 46.026 45.100 0.005 0.000 0.935 48 G HN 0.537 nan 8.290 nan 0.000 0.509 49 V N -1.497 118.420 119.914 0.005 0.000 3.697 49 V HA 0.618 4.738 4.120 0.000 0.000 0.285 49 V C 0.082 176.181 176.094 0.009 0.000 1.041 49 V CA -0.756 61.547 62.300 0.005 0.000 1.045 49 V CB 0.857 32.683 31.823 0.004 0.000 1.227 49 V HN 0.439 nan 8.190 nan 0.000 0.448 50 V N 0.621 120.542 119.914 0.011 0.000 3.087 50 V HA 0.640 4.760 4.120 0.000 0.000 0.306 50 V C -0.174 175.934 176.094 0.023 0.000 1.187 50 V CA -0.984 61.326 62.300 0.016 0.000 0.999 50 V CB 1.814 33.647 31.823 0.017 0.000 1.049 50 V HN 1.209 nan 8.190 nan 0.000 0.431 51 R N 1.251 121.768 120.500 0.028 0.000 2.867 51 R HA 0.979 5.319 4.340 0.000 0.000 0.227 51 R C -1.397 174.936 176.300 0.056 0.000 1.372 51 R CA -0.916 55.208 56.100 0.039 0.000 1.083 51 R CB 1.405 31.722 30.300 0.028 0.000 1.596 51 R HN 0.367 nan 8.270 nan 0.000 0.522 52 V N 0.012 119.973 119.914 0.078 0.000 2.789 52 V HA 0.292 4.412 4.120 0.000 0.000 0.300 52 V C -0.977 175.152 176.094 0.058 0.000 1.184 52 V CA -0.750 61.616 62.300 0.110 0.000 0.930 52 V CB 1.909 33.862 31.823 0.216 0.000 1.041 52 V HN 0.712 nan 8.190 nan 0.000 0.430 53 E N 2.872 123.088 120.200 0.026 0.000 2.334 53 E HA 0.845 5.195 4.350 0.000 0.000 0.256 53 E C -1.124 175.475 176.600 -0.003 0.000 0.958 53 E CA -0.783 55.597 56.400 -0.033 0.000 0.821 53 E CB 2.594 32.280 29.700 -0.023 0.000 1.269 53 E HN 0.740 nan 8.360 nan 0.000 0.413 54 R N -0.877 119.608 120.500 -0.024 0.000 2.710 54 R HA 0.401 4.741 4.340 0.000 0.000 0.270 54 R C -2.125 174.172 176.300 -0.004 0.000 1.021 54 R CA -1.125 54.984 56.100 0.016 0.000 0.889 54 R CB -0.417 29.912 30.300 0.048 0.000 1.243 54 R HN 0.181 nan 8.270 nan 0.000 0.464 55 P HA -0.097 nan 4.420 nan 0.000 0.216 55 P C -0.369 176.882 177.300 -0.082 0.000 1.153 55 P CA 1.022 64.107 63.100 -0.025 0.000 0.848 55 P CB 0.248 31.949 31.700 0.002 0.000 0.787 56 S N -1.447 114.174 115.700 -0.132 0.000 2.595 56 S HA 0.333 4.803 4.470 0.000 0.000 0.281 56 S C 0.003 174.536 174.600 -0.111 0.000 1.117 56 S CA -0.811 57.287 58.200 -0.170 0.000 0.873 56 S CB 1.570 64.573 63.200 -0.328 0.000 1.108 56 S HN -0.187 nan 8.310 nan 0.000 0.477 57 D N 0.955 121.305 120.400 -0.083 0.000 2.324 57 D HA 0.102 4.742 4.640 0.000 0.000 0.235 57 D C 0.063 176.350 176.300 -0.022 0.000 1.095 57 D CA 0.220 54.194 54.000 -0.043 0.000 0.871 57 D CB 0.015 40.793 40.800 -0.037 0.000 0.906 57 D HN 0.637 nan 8.370 nan 0.000 0.522 58 E N 0.673 120.843 120.200 -0.050 0.000 2.418 58 E HA 0.056 4.406 4.350 0.000 0.000 0.261 58 E C 1.135 177.787 176.600 0.086 0.000 1.070 58 E CA -0.150 56.252 56.400 0.005 0.000 0.931 58 E CB 1.392 31.075 29.700 -0.029 0.000 0.954 58 E HN -0.010 nan 8.360 nan 0.000 0.439 59 R N 1.799 122.353 120.500 0.090 0.000 2.161 59 R HA -0.025 4.315 4.340 0.000 0.000 0.213 59 R C 1.846 178.214 176.300 0.114 0.000 1.055 59 R CA 0.619 56.772 56.100 0.089 0.000 0.996 59 R CB 0.212 30.546 30.300 0.057 0.000 0.901 59 R HN 0.423 nan 8.270 nan 0.000 0.456 60 R N -0.905 119.691 120.500 0.161 0.000 2.159 60 R HA -0.140 4.200 4.340 0.000 0.000 0.237 60 R C 1.089 177.418 176.300 0.049 0.000 1.131 60 R CA 1.473 57.644 56.100 0.118 0.000 0.982 60 R CB -0.085 30.309 30.300 0.156 0.000 0.868 60 R HN 0.422 nan 8.270 nan 0.000 0.453 61 H N -1.149 117.936 119.070 0.026 0.000 2.681 61 H HA 0.159 4.715 4.556 0.000 0.000 0.268 61 H C 1.149 176.511 175.328 0.057 0.000 0.967 61 H CA 0.119 56.187 56.048 0.034 0.000 1.233 61 H CB 0.198 29.978 29.762 0.029 0.000 1.445 61 H HN -0.103 nan 8.280 nan 0.000 0.494 62 K N 0.816 121.333 120.400 0.195 0.000 2.642 62 K HA -0.066 4.254 4.320 0.000 0.000 0.194 62 K C 0.819 177.503 176.600 0.140 0.000 1.039 62 K CA 0.718 57.109 56.287 0.172 0.000 0.947 62 K CB 0.123 32.700 32.500 0.128 0.000 0.784 62 K HN 0.170 nan 8.250 nan 0.000 0.491 63 S N -0.080 115.674 115.700 0.090 0.000 2.502 63 S HA 0.111 4.581 4.470 0.000 0.000 0.228 63 S C 1.503 176.112 174.600 0.014 0.000 1.061 63 S CA -0.070 58.146 58.200 0.027 0.000 0.935 63 S CB 0.160 63.364 63.200 0.006 0.000 0.809 63 S HN 0.221 nan 8.310 nan 0.000 0.510 64 L N 1.494 122.744 121.223 0.045 0.000 2.191 64 L HA -0.050 4.290 4.340 0.000 0.000 0.212 64 L C 1.271 178.184 176.870 0.071 0.000 1.103 64 L CA 0.848 55.713 54.840 0.042 0.000 0.769 64 L CB -0.859 41.230 42.059 0.051 0.000 0.908 64 L HN 0.424 nan 8.230 nan 0.000 0.438 65 H N -0.100 118.989 119.070 0.031 0.000 2.629 65 H HA 0.360 4.916 4.556 0.000 0.000 0.357 65 H C 1.161 176.499 175.328 0.017 0.000 1.121 65 H CA -0.105 55.958 56.048 0.026 0.000 1.406 65 H CB 1.136 30.915 29.762 0.029 0.000 1.456 65 H HN 0.164 nan 8.280 nan 0.000 0.579 66 G N 2.743 111.306 108.800 -0.395 0.000 2.451 66 G HA2 -0.423 3.537 3.960 0.000 0.000 0.253 66 G HA3 -0.423 3.537 3.960 0.000 0.000 0.253 66 G C 0.980 175.764 174.900 -0.194 0.000 1.033 66 G CA 0.970 45.809 45.100 -0.434 0.000 0.633 66 G HN 0.736 nan 8.290 nan 0.000 0.537 67 L N 1.083 122.219 121.223 -0.145 0.000 1.913 67 L HA 0.136 4.476 4.340 0.000 0.000 0.217 67 L C 2.932 179.779 176.870 -0.039 0.000 1.086 67 L CA 3.542 58.339 54.840 -0.072 0.000 0.772 67 L CB -1.189 40.845 42.059 -0.042 0.000 0.887 67 L HN 0.285 nan 8.230 nan 0.000 0.432 68 T N -0.502 114.044 114.554 -0.015 0.000 2.946 68 T HA -0.208 4.142 4.350 0.000 0.000 0.271 68 T C 1.880 176.582 174.700 0.002 0.000 1.104 68 T CA 1.276 63.376 62.100 -0.000 0.000 1.114 68 T CB -0.521 68.355 68.868 0.014 0.000 0.867 68 T HN 0.307 nan 8.240 nan 0.000 0.513 69 R N 0.838 121.337 120.500 -0.003 0.000 2.303 69 R HA -0.090 4.250 4.340 0.000 0.000 0.225 69 R C 1.119 177.415 176.300 -0.006 0.000 1.114 69 R CA 1.340 57.443 56.100 0.005 0.000 1.007 69 R CB -0.040 30.259 30.300 -0.001 0.000 0.861 69 R HN 0.303 nan 8.270 nan 0.000 0.471 70 T N -1.299 113.246 114.554 -0.015 0.000 3.029 70 T HA 0.166 4.516 4.350 0.000 0.000 0.256 70 T C 1.262 175.957 174.700 -0.009 0.000 0.914 70 T CA -0.366 61.727 62.100 -0.013 0.000 0.880 70 T CB 0.213 69.068 68.868 -0.021 0.000 1.246 70 T HN 0.035 nan 8.240 nan 0.000 0.523 71 L N 1.335 122.553 121.223 -0.009 0.000 2.129 71 L HA -0.062 4.278 4.340 0.000 0.000 0.212 71 L C 1.859 178.730 176.870 0.001 0.000 1.087 71 L CA 1.132 55.969 54.840 -0.004 0.000 0.757 71 L CB -0.513 41.543 42.059 -0.004 0.000 0.896 71 L HN 0.287 nan 8.230 nan 0.000 0.434 72 I N -0.862 119.710 120.570 0.003 0.000 3.462 72 I HA 0.040 4.210 4.170 0.000 0.000 0.290 72 I C 2.683 178.803 176.117 0.005 0.000 1.236 72 I CA 0.795 62.098 61.300 0.006 0.000 1.418 72 I CB -1.398 36.607 38.000 0.008 0.000 1.102 72 I HN 0.051 nan 8.210 nan 0.000 0.441 73 A N 1.919 124.740 122.820 0.002 0.000 1.883 73 A HA -0.215 4.105 4.320 0.000 0.000 0.217 73 A C 2.066 179.649 177.584 -0.002 0.000 1.186 73 A CA 1.815 53.852 52.037 -0.001 0.000 0.624 73 A CB -0.729 18.269 19.000 -0.004 0.000 0.822 73 A HN 0.399 nan 8.150 nan 0.000 0.444 74 N N 0.328 119.028 118.700 0.000 0.000 2.205 74 N HA -0.150 4.590 4.740 0.000 0.000 0.186 74 N C 1.862 177.376 175.510 0.008 0.000 1.015 74 N CA 1.510 54.562 53.050 0.003 0.000 0.862 74 N CB -0.426 38.065 38.487 0.007 0.000 0.986 74 N HN 0.528 nan 8.380 nan 0.000 0.429 75 A N 0.766 123.592 122.820 0.009 0.000 1.854 75 A HA -0.017 4.303 4.320 0.000 0.000 0.214 75 A C 2.570 180.161 177.584 0.012 0.000 1.192 75 A CA 1.036 53.081 52.037 0.013 0.000 0.611 75 A CB -0.763 18.245 19.000 0.013 0.000 0.832 75 A HN 0.068 nan 8.150 nan 0.000 0.442 76 V N 0.478 120.397 119.914 0.008 0.000 2.261 76 V HA -0.224 3.896 4.120 0.000 0.000 0.246 76 V C 1.936 178.031 176.094 0.002 0.000 1.047 76 V CA 2.176 64.480 62.300 0.006 0.000 1.015 76 V CB -0.689 31.136 31.823 0.004 0.000 0.642 76 V HN 0.494 nan 8.190 nan 0.000 0.446 77 K N 0.448 120.845 120.400 -0.005 0.000 2.630 77 K HA 0.088 4.408 4.320 0.000 0.000 0.204 77 K C 1.492 178.081 176.600 -0.019 0.000 1.024 77 K CA 0.511 56.787 56.287 -0.018 0.000 1.157 77 K CB -0.177 32.307 32.500 -0.026 0.000 0.899 77 K HN 0.544 nan 8.250 nan 0.000 0.501 78 G N 0.327 109.128 108.800 0.002 0.000 3.126 78 G HA2 -0.013 3.947 3.960 0.000 0.000 0.224 78 G HA3 -0.013 3.947 3.960 0.000 0.000 0.224 78 G C 1.125 176.048 174.900 0.039 0.000 1.142 78 G CA 0.049 45.162 45.100 0.021 0.000 0.759 78 G HN 0.247 nan 8.290 nan 0.000 0.550 79 V N -2.052 117.878 119.914 0.025 0.000 3.612 79 V HA 0.279 4.399 4.120 0.000 0.000 0.268 79 V C 1.313 177.423 176.094 0.027 0.000 1.365 79 V CA 0.939 63.261 62.300 0.037 0.000 1.044 79 V CB 0.412 32.252 31.823 0.028 0.000 0.820 79 V HN 0.249 nan 8.190 nan 0.000 0.444 80 S N 0.661 116.360 115.700 -0.002 0.000 2.738 80 S HA 0.394 4.864 4.470 0.000 0.000 0.227 80 S C 0.228 174.781 174.600 -0.077 0.000 1.311 80 S CA 0.097 58.284 58.200 -0.022 0.000 1.249 80 S CB -0.879 62.307 63.200 -0.023 0.000 1.030 80 S HN 0.661 nan 8.310 nan 0.000 0.512 81 E N -0.126 120.013 120.200 -0.103 0.000 2.252 81 E HA -0.150 4.200 4.350 0.000 0.000 0.199 81 E C 0.269 176.569 176.600 -0.501 0.000 1.352 81 E CA 0.453 56.633 56.400 -0.368 0.000 0.682 81 E CB -1.490 28.032 29.700 -0.297 0.000 1.142 81 E HN 0.820 nan 8.360 nan 0.000 0.367 82 G N 0.536 109.132 108.800 -0.340 0.000 4.912 82 G HA2 0.361 4.321 3.960 0.000 0.000 0.307 82 G HA3 0.361 4.321 3.960 0.000 0.000 0.307 82 G C 0.117 174.950 174.900 -0.111 0.000 1.381 82 G CA -0.233 44.738 45.100 -0.215 0.000 1.057 82 G HN 0.375 nan 8.290 nan 0.000 0.593 83 Y N -1.656 118.651 120.300 0.012 0.000 2.638 83 Y HA 0.359 4.909 4.550 0.000 0.000 0.275 83 Y C 1.676 177.581 175.900 0.008 0.000 1.122 83 Y CA -0.321 57.786 58.100 0.011 0.000 1.266 83 Y CB -0.556 37.911 38.460 0.012 0.000 1.317 83 Y HN 0.123 nan 8.280 nan 0.000 0.501 84 S N 1.141 116.975 115.700 0.222 0.000 4.030 84 S HA -0.373 4.097 4.470 0.000 0.000 0.538 84 S C 0.092 174.801 174.600 0.182 0.000 1.208 84 S CA 2.243 60.560 58.200 0.194 0.000 3.559 84 S CB -1.072 62.154 63.200 0.042 0.000 2.148 84 S HN 0.734 nan 8.310 nan 0.000 0.632 85 K N 1.196 121.655 120.400 0.098 0.000 6.703 85 K HA -0.166 4.154 4.320 0.000 0.000 0.800 85 K C -1.223 175.390 176.600 0.022 0.000 2.378 85 K CA 1.031 57.350 56.287 0.055 0.000 1.724 85 K CB -0.781 31.739 32.500 0.033 0.000 2.267 85 K HN 0.783 nan 8.250 nan 0.000 0.261 86 E N 5.921 126.128 120.200 0.010 0.000 2.290 86 E HA 0.427 4.777 4.350 0.000 0.000 0.274 86 E C -1.036 175.550 176.600 -0.022 0.000 0.889 86 E CA -0.875 55.523 56.400 -0.004 0.000 0.760 86 E CB 1.188 30.904 29.700 0.026 0.000 1.206 86 E HN 0.405 nan 8.360 nan 0.000 0.419 87 L N 3.356 124.548 121.223 -0.053 0.000 2.316 87 L HA 0.369 4.708 4.340 0.000 0.000 0.280 87 L C -0.497 176.381 176.870 0.014 0.000 1.006 87 L CA -1.054 53.757 54.840 -0.048 0.000 0.836 87 L CB 1.211 43.187 42.059 -0.139 0.000 1.221 87 L HN 0.376 nan 8.230 nan 0.000 0.418 88 L N 5.520 126.780 121.223 0.062 0.000 2.290 88 L HA 0.459 4.799 4.340 0.000 0.000 0.284 88 L C 0.095 177.041 176.870 0.126 0.000 1.078 88 L CA -0.165 54.716 54.840 0.068 0.000 0.815 88 L CB 1.236 43.320 42.059 0.042 0.000 1.162 88 L HN 0.556 nan 8.230 nan 0.000 0.435 89 I N 0.923 121.563 120.570 0.116 0.000 2.382 89 I HA 0.448 4.618 4.170 0.000 0.000 0.285 89 I C -0.004 176.203 176.117 0.151 0.000 1.007 89 I CA -0.753 60.657 61.300 0.184 0.000 1.142 89 I CB 1.427 39.531 38.000 0.173 0.000 1.289 89 I HN 0.370 nan 8.210 nan 0.000 0.453 90 K N 4.599 125.093 120.400 0.157 0.000 2.098 90 K HA 0.786 5.106 4.320 0.000 0.000 0.257 90 K C 0.205 176.804 176.600 -0.002 0.000 0.999 90 K CA -0.152 56.164 56.287 0.048 0.000 0.924 90 K CB 1.540 34.022 32.500 -0.029 0.000 1.028 90 K HN 1.086 nan 8.250 nan 0.000 0.466 91 G N 0.500 109.253 108.800 -0.077 0.000 2.592 91 G HA2 -0.111 3.849 3.960 0.000 0.000 0.685 91 G HA3 -0.111 3.849 3.960 0.000 0.000 0.685 91 G C 0.518 175.386 174.900 -0.053 0.000 1.278 91 G CA -0.550 44.417 45.100 -0.221 0.000 0.822 91 G HN 0.437 nan 8.290 nan 0.000 0.652 92 I N 1.191 121.728 120.570 -0.055 0.000 2.146 92 I HA 0.181 4.351 4.170 0.000 0.000 0.231 92 I C 2.633 178.834 176.117 0.140 0.000 1.063 92 I CA 1.041 62.363 61.300 0.037 0.000 1.340 92 I CB -0.646 37.363 38.000 0.016 0.000 1.100 92 I HN 0.737 nan 8.210 nan 0.000 0.403 93 G N 0.210 109.127 108.800 0.196 0.000 3.194 93 G HA2 -0.101 3.859 3.960 0.000 0.000 0.208 93 G HA3 -0.101 3.859 3.960 0.000 0.000 0.208 93 G C -0.273 174.877 174.900 0.417 0.000 1.240 93 G CA 0.196 45.451 45.100 0.257 0.000 1.044 93 G HN 0.313 nan 8.290 nan 0.000 0.495 94 Y N 0.431 120.736 120.300 0.007 0.000 2.837 94 Y HA 0.325 4.875 4.550 0.000 0.000 0.356 94 Y C 0.558 176.469 175.900 0.018 0.000 1.035 94 Y CA -1.801 56.307 58.100 0.014 0.000 1.165 94 Y CB 0.375 38.846 38.460 0.019 0.000 1.147 94 Y HN 0.269 nan 8.280 nan 0.000 0.628 95 R N 0.385 120.945 120.500 0.099 0.000 2.312 95 R HA 0.844 5.184 4.340 0.000 0.000 0.310 95 R C -0.563 175.756 176.300 0.031 0.000 1.064 95 R CA -0.785 55.353 56.100 0.063 0.000 0.983 95 R CB 0.932 31.262 30.300 0.050 0.000 1.139 95 R HN 0.349 nan 8.270 nan 0.000 0.536 96 A N 3.984 126.824 122.820 0.033 0.000 2.404 96 A HA 0.278 4.598 4.320 0.000 0.000 0.273 96 A C -0.170 177.428 177.584 0.023 0.000 1.144 96 A CA -0.422 51.627 52.037 0.021 0.000 0.806 96 A CB 0.313 19.326 19.000 0.022 0.000 1.080 96 A HN 0.853 nan 8.150 nan 0.000 0.509 97 R N 1.550 122.062 120.500 0.020 0.000 2.873 97 R HA 0.669 5.009 4.340 0.000 0.000 0.264 97 R C -1.534 174.786 176.300 0.033 0.000 1.026 97 R CA -0.839 55.274 56.100 0.021 0.000 1.002 97 R CB 1.223 31.530 30.300 0.011 0.000 1.174 97 R HN 0.595 nan 8.270 nan 0.000 0.488 98 L N 3.425 124.667 121.223 0.031 0.000 2.433 98 L HA 0.371 4.711 4.340 0.000 0.000 0.256 98 L C -1.573 175.305 176.870 0.014 0.000 1.063 98 L CA -0.418 54.447 54.840 0.041 0.000 0.922 98 L CB 1.291 43.383 42.059 0.056 0.000 1.238 98 L HN 0.276 nan 8.230 nan 0.000 0.466 99 V N 4.105 124.020 119.914 0.001 0.000 2.743 99 V HA 0.798 4.918 4.120 0.000 0.000 0.301 99 V C 1.444 177.518 176.094 -0.034 0.000 1.057 99 V CA 0.414 62.704 62.300 -0.016 0.000 1.006 99 V CB 0.764 32.575 31.823 -0.019 0.000 1.024 99 V HN 0.989 nan 8.190 nan 0.000 0.473 100 G N 3.489 112.266 108.800 -0.039 0.000 2.627 100 G HA2 -0.379 3.581 3.960 0.000 0.000 0.312 100 G HA3 -0.379 3.581 3.960 0.000 0.000 0.312 100 G C 0.855 175.708 174.900 -0.079 0.000 1.299 100 G CA 1.195 46.261 45.100 -0.056 0.000 0.989 100 G HN 0.809 nan 8.290 nan 0.000 0.547 101 R N 0.323 120.748 120.500 -0.126 0.000 2.265 101 R HA 0.558 4.898 4.340 0.000 0.000 0.194 101 R C 1.661 177.747 176.300 -0.358 0.000 0.931 101 R CA 1.175 57.155 56.100 -0.199 0.000 1.032 101 R CB -0.189 29.990 30.300 -0.202 0.000 0.980 101 R HN 0.944 nan 8.270 nan 0.000 0.497 102 A N 0.729 123.379 122.820 -0.283 0.000 2.272 102 A HA 0.379 4.699 4.320 0.000 0.000 0.275 102 A C -0.971 176.577 177.584 -0.059 0.000 1.096 102 A CA -0.501 51.348 52.037 -0.314 0.000 0.822 102 A CB 0.607 19.504 19.000 -0.172 0.000 1.088 102 A HN 0.215 nan 8.150 nan 0.000 0.495 103 L N 0.567 121.892 121.223 0.169 0.000 2.276 103 L HA 0.362 4.702 4.340 0.000 0.000 0.286 103 L C 0.204 177.148 176.870 0.122 0.000 1.024 103 L CA 0.103 55.103 54.840 0.267 0.000 0.826 103 L CB 0.977 43.309 42.059 0.455 0.000 1.211 103 L HN 0.748 nan 8.230 nan 0.000 0.422 104 E N 6.662 126.898 120.200 0.059 0.000 2.127 104 E HA 0.152 4.502 4.350 0.000 0.000 0.262 104 E C -0.925 175.680 176.600 0.009 0.000 1.144 104 E CA -0.506 55.905 56.400 0.018 0.000 1.144 104 E CB 0.171 29.867 29.700 -0.006 0.000 1.297 104 E HN 0.728 nan 8.360 nan 0.000 0.469 105 L N 1.747 122.977 121.223 0.011 0.000 2.363 105 L HA 0.370 4.710 4.340 0.000 0.000 0.286 105 L C 0.091 176.935 176.870 -0.043 0.000 1.106 105 L CA -0.730 54.102 54.840 -0.013 0.000 0.859 105 L CB 0.173 42.224 42.059 -0.014 0.000 1.223 105 L HN 0.041 nan 8.230 nan 0.000 0.446 106 T N 1.742 116.265 114.554 -0.051 0.000 2.727 106 T HA 0.512 4.862 4.350 0.000 0.000 0.295 106 T C 0.106 174.704 174.700 -0.171 0.000 0.915 106 T CA -0.512 61.548 62.100 -0.067 0.000 1.066 106 T CB 0.862 69.708 68.868 -0.037 0.000 0.891 106 T HN 0.679 nan 8.240 nan 0.000 0.516 107 V N 0.523 120.263 119.914 -0.290 0.000 2.733 107 V HA 0.857 4.977 4.120 0.000 0.000 0.306 107 V C 0.958 176.651 176.094 -0.667 0.000 1.084 107 V CA -0.048 61.744 62.300 -0.846 0.000 0.905 107 V CB 0.937 31.963 31.823 -1.327 0.000 1.010 107 V HN 1.169 nan 8.190 nan 0.000 0.424 108 G N 4.190 112.711 108.800 -0.465 0.000 3.773 108 G HA2 -0.346 3.614 3.960 0.000 0.000 0.355 108 G HA3 -0.346 3.614 3.960 0.000 0.000 0.355 108 G C 0.073 174.891 174.900 -0.137 0.000 1.323 108 G CA 1.165 46.174 45.100 -0.152 0.000 1.103 108 G HN 1.482 nan 8.290 nan 0.000 0.716 109 F N 2.343 122.289 119.950 -0.007 0.000 2.505 109 F HA 0.129 4.656 4.527 0.000 0.000 0.370 109 F C 2.142 177.960 175.800 0.031 0.000 1.009 109 F CA 1.019 59.029 58.000 0.018 0.000 1.244 109 F CB 0.085 39.094 39.000 0.015 0.000 0.925 109 F HN 0.521 nan 8.300 nan 0.000 0.590 110 S N -0.493 115.360 115.700 0.256 0.000 2.522 110 S HA -0.060 4.410 4.470 0.000 0.000 0.227 110 S C 0.261 174.982 174.600 0.200 0.000 0.986 110 S CA 0.379 58.681 58.200 0.170 0.000 0.929 110 S CB -0.532 62.748 63.200 0.133 0.000 0.769 110 S HN 0.674 nan 8.310 nan 0.000 0.529 111 H N 3.755 122.885 119.070 0.100 0.000 2.541 111 H HA 0.495 5.051 4.556 0.000 0.000 0.316 111 H C -2.452 172.905 175.328 0.048 0.000 1.043 111 H CA -2.099 53.974 56.048 0.042 0.000 1.232 111 H CB 0.938 30.697 29.762 -0.006 0.000 1.406 111 H HN 0.105 nan 8.280 nan 0.000 0.469 112 P HA -0.059 nan 4.420 nan 0.000 0.270 112 P C -0.646 176.565 177.300 -0.148 0.000 1.221 112 P CA -0.096 62.925 63.100 -0.131 0.000 0.788 112 P CB 1.033 32.642 31.700 -0.153 0.000 0.904 113 V N 0.998 120.871 119.914 -0.068 0.000 2.547 113 V HA 0.354 4.474 4.120 0.000 0.000 0.299 113 V C 0.396 176.466 176.094 -0.040 0.000 1.040 113 V CA -0.628 61.645 62.300 -0.044 0.000 0.913 113 V CB 1.752 33.578 31.823 0.006 0.000 0.992 113 V HN 0.481 nan 8.190 nan 0.000 0.449 114 V N 2.314 122.210 119.914 -0.030 0.000 2.357 114 V HA 0.622 4.742 4.120 0.000 0.000 0.281 114 V C -0.661 175.442 176.094 0.016 0.000 1.015 114 V CA -0.534 61.757 62.300 -0.015 0.000 0.827 114 V CB 1.328 33.130 31.823 -0.035 0.000 1.018 114 V HN 0.478 nan 8.190 nan 0.000 0.432 115 V N 4.227 124.178 119.914 0.061 0.000 2.275 115 V HA 0.399 4.519 4.120 0.000 0.000 0.272 115 V C 0.361 176.523 176.094 0.113 0.000 1.028 115 V CA -0.223 62.154 62.300 0.128 0.000 0.810 115 V CB 0.957 32.908 31.823 0.214 0.000 1.043 115 V HN 1.037 nan 8.190 nan 0.000 0.453 116 E N 7.324 127.527 120.200 0.004 0.000 2.289 116 E HA 0.298 4.648 4.350 0.000 0.000 0.278 116 E C -2.084 174.417 176.600 -0.165 0.000 1.032 116 E CA -1.734 54.585 56.400 -0.136 0.000 0.854 116 E CB 1.131 30.772 29.700 -0.097 0.000 1.046 116 E HN 0.461 nan 8.360 nan 0.000 0.409 117 P HA 0.084 nan 4.420 nan 0.000 0.267 117 P C -2.516 174.728 177.300 -0.093 0.000 1.200 117 P CA -0.898 61.929 63.100 -0.455 0.000 0.772 117 P CB 0.325 31.486 31.700 -0.899 0.000 0.855 118 P HA 0.322 nan 4.420 nan 0.000 0.283 118 P C -0.578 176.738 177.300 0.026 0.000 1.271 118 P CA -0.573 62.554 63.100 0.045 0.000 0.841 118 P CB 0.952 32.703 31.700 0.084 0.000 1.122 119 E N -0.168 120.041 120.200 0.015 0.000 1.775 119 E HA 0.422 4.772 4.350 0.000 0.000 0.266 119 E C 0.764 177.378 176.600 0.022 0.000 1.191 119 E CA 0.571 56.976 56.400 0.009 0.000 1.048 119 E CB -1.257 28.445 29.700 0.003 0.000 1.081 119 E HN 0.741 nan 8.360 nan 0.000 0.434 120 G N 2.874 111.692 108.800 0.031 0.000 2.731 120 G HA2 -0.059 3.901 3.960 0.000 0.000 0.219 120 G HA3 -0.059 3.901 3.960 0.000 0.000 0.219 120 G C -0.116 174.817 174.900 0.055 0.000 0.989 120 G CA -0.483 44.640 45.100 0.038 0.000 0.871 120 G HN 0.378 nan 8.290 nan 0.000 0.591 121 I N 0.700 121.314 120.570 0.074 0.000 2.913 121 I HA 0.601 4.771 4.170 0.000 0.000 0.302 121 I C -0.590 175.625 176.117 0.162 0.000 1.246 121 I CA -0.906 60.463 61.300 0.115 0.000 1.010 121 I CB 2.683 40.781 38.000 0.163 0.000 1.259 121 I HN 0.027 nan 8.210 nan 0.000 0.434 122 T N 3.040 117.699 114.554 0.175 0.000 2.893 122 T HA 0.616 4.966 4.350 0.000 0.000 0.293 122 T C -0.916 174.006 174.700 0.371 0.000 1.027 122 T CA -0.532 61.702 62.100 0.224 0.000 0.988 122 T CB 1.479 70.373 68.868 0.044 0.000 1.043 122 T HN 0.058 nan 8.240 nan 0.000 0.461 123 F N 1.918 121.838 119.950 -0.051 0.000 2.425 123 F HA 0.664 5.191 4.527 0.000 0.000 0.331 123 F C 0.839 176.612 175.800 -0.046 0.000 1.085 123 F CA -1.146 56.827 58.000 -0.044 0.000 1.028 123 F CB 1.244 40.223 39.000 -0.035 0.000 1.177 123 F HN 0.448 nan 8.300 nan 0.000 0.487 124 E N 0.542 120.800 120.200 0.096 0.000 2.450 124 E HA 0.682 5.032 4.350 0.000 0.000 0.272 124 E C -1.401 175.218 176.600 0.032 0.000 0.967 124 E CA -0.827 55.599 56.400 0.044 0.000 0.818 124 E CB 2.542 32.242 29.700 0.001 0.000 1.401 124 E HN 0.212 nan 8.360 nan 0.000 0.450 125 V N 2.051 121.977 119.914 0.021 0.000 3.138 125 V HA 0.105 4.225 4.120 0.000 0.000 0.307 125 V C -1.898 174.204 176.094 0.012 0.000 0.985 125 V CA -0.769 61.541 62.300 0.018 0.000 1.291 125 V CB 1.202 33.040 31.823 0.024 0.000 0.933 125 V HN 0.526 nan 8.190 nan 0.000 0.504 126 P HA 0.117 nan 4.420 nan 0.000 0.234 126 P C 0.326 177.633 177.300 0.011 0.000 1.167 126 P CA 1.033 64.139 63.100 0.010 0.000 0.763 126 P CB 1.087 32.793 31.700 0.010 0.000 0.835 127 E N -2.069 118.138 120.200 0.012 0.000 2.435 127 E HA 0.205 4.555 4.350 0.000 0.000 0.277 127 E C -2.399 174.211 176.600 0.017 0.000 1.106 127 E CA -1.448 54.960 56.400 0.013 0.000 0.868 127 E CB 1.097 30.805 29.700 0.013 0.000 1.454 127 E HN -0.282 nan 8.360 nan 0.000 0.452 128 P HA -0.072 nan 4.420 nan 0.000 0.212 128 P C 0.645 177.964 177.300 0.031 0.000 1.180 128 P CA 1.894 65.008 63.100 0.024 0.000 0.906 128 P CB -0.017 31.698 31.700 0.024 0.000 0.782 129 T N -1.912 112.663 114.554 0.034 0.000 3.285 129 T HA 0.383 4.733 4.350 0.000 0.000 0.232 129 T C 0.108 174.830 174.700 0.036 0.000 0.973 129 T CA -0.500 61.627 62.100 0.046 0.000 1.023 129 T CB -0.853 68.046 68.868 0.052 0.000 1.158 129 T HN -0.019 nan 8.240 nan 0.000 0.590 130 R N 0.542 121.058 120.500 0.026 0.000 2.542 130 R HA 0.523 4.863 4.340 0.000 0.000 0.284 130 R C -1.914 174.388 176.300 0.004 0.000 1.167 130 R CA -0.693 55.417 56.100 0.016 0.000 1.000 130 R CB 2.371 32.679 30.300 0.014 0.000 1.229 130 R HN 0.209 nan 8.270 nan 0.000 0.416 131 V N 3.449 123.355 119.914 -0.013 0.000 2.577 131 V HA 0.505 4.625 4.120 0.000 0.000 0.303 131 V C -0.392 175.664 176.094 -0.065 0.000 1.042 131 V CA -0.916 61.361 62.300 -0.039 0.000 0.872 131 V CB 2.012 33.798 31.823 -0.062 0.000 0.998 131 V HN 0.741 nan 8.190 nan 0.000 0.423 132 R N 3.661 124.126 120.500 -0.058 0.000 2.487 132 R HA 0.669 5.009 4.340 0.000 0.000 0.288 132 R C -1.343 174.910 176.300 -0.077 0.000 1.394 132 R CA -0.563 55.501 56.100 -0.059 0.000 1.155 132 R CB 1.271 31.565 30.300 -0.010 0.000 1.156 132 R HN 0.355 nan 8.270 nan 0.000 0.553 133 V N 2.666 122.496 119.914 -0.140 0.000 2.673 133 V HA 0.037 4.157 4.120 0.000 0.000 0.303 133 V C 0.332 176.380 176.094 -0.075 0.000 1.046 133 V CA 0.390 62.596 62.300 -0.157 0.000 1.126 133 V CB 1.400 33.047 31.823 -0.293 0.000 0.934 133 V HN 0.819 nan 8.190 nan 0.000 0.487 134 S N 3.155 118.805 115.700 -0.083 0.000 2.508 134 S HA 0.704 5.174 4.470 0.000 0.000 0.284 134 S C 0.307 174.891 174.600 -0.027 0.000 1.192 134 S CA -0.335 57.782 58.200 -0.138 0.000 1.070 134 S CB 1.599 64.564 63.200 -0.393 0.000 1.004 134 S HN 1.096 nan 8.310 nan 0.000 0.493 135 G N 1.354 110.215 108.800 0.102 0.000 2.666 135 G HA2 0.543 4.503 3.960 0.000 0.000 0.303 135 G HA3 0.543 4.503 3.960 0.000 0.000 0.303 135 G C 0.229 175.233 174.900 0.173 0.000 1.412 135 G CA -0.668 44.502 45.100 0.116 0.000 0.979 135 G HN 0.527 nan 8.290 nan 0.000 0.507 136 I N 1.197 121.838 120.570 0.117 0.000 2.142 136 I HA -0.063 4.107 4.170 0.000 0.000 0.240 136 I C 2.026 178.198 176.117 0.091 0.000 1.078 136 I CA 0.978 62.347 61.300 0.115 0.000 1.343 136 I CB -0.157 37.888 38.000 0.074 0.000 1.046 136 I HN 0.520 nan 8.210 nan 0.000 0.405 137 D N 0.041 120.482 120.400 0.069 0.000 1.889 137 D HA -0.058 4.582 4.640 0.000 0.000 0.278 137 D C 1.557 177.889 176.300 0.055 0.000 1.077 137 D CA 0.945 54.977 54.000 0.052 0.000 0.968 137 D CB 0.469 41.295 40.800 0.043 0.000 1.201 137 D HN 0.072 nan 8.370 nan 0.000 0.448 138 K N -2.191 118.236 120.400 0.045 0.000 2.325 138 K HA -0.059 4.261 4.320 0.000 0.000 0.139 138 K C 1.465 178.089 176.600 0.039 0.000 2.050 138 K CA 0.359 56.672 56.287 0.043 0.000 1.231 138 K CB -0.349 32.169 32.500 0.031 0.000 2.204 138 K HN 0.157 nan 8.250 nan 0.000 0.512 139 Q N 1.134 120.954 119.800 0.033 0.000 2.432 139 Q HA 0.097 4.437 4.340 0.000 0.000 0.205 139 Q C 0.998 177.018 176.000 0.033 0.000 0.945 139 Q CA 1.177 56.998 55.803 0.030 0.000 0.924 139 Q CB 0.286 29.037 28.738 0.023 0.000 1.016 139 Q HN 0.167 nan 8.270 nan 0.000 0.503 140 K N 0.188 120.610 120.400 0.036 0.000 2.017 140 K HA 0.014 4.334 4.320 0.000 0.000 0.207 140 K C 2.004 178.626 176.600 0.035 0.000 1.035 140 K CA 1.219 57.528 56.287 0.037 0.000 0.947 140 K CB -0.315 32.210 32.500 0.041 0.000 0.749 140 K HN 0.047 nan 8.250 nan 0.000 0.443 141 V N 1.748 121.684 119.914 0.038 0.000 2.313 141 V HA -0.295 3.825 4.120 0.000 0.000 0.253 141 V C 2.412 178.524 176.094 0.029 0.000 1.070 141 V CA 2.275 64.591 62.300 0.026 0.000 1.057 141 V CB -1.533 30.315 31.823 0.042 0.000 0.653 141 V HN 0.592 nan 8.190 nan 0.000 0.450 142 G N -1.387 107.446 108.800 0.055 0.000 2.491 142 G HA2 -0.308 3.652 3.960 0.000 0.000 0.218 142 G HA3 -0.308 3.652 3.960 0.000 0.000 0.218 142 G C 1.527 176.476 174.900 0.081 0.000 1.180 142 G CA 0.985 46.137 45.100 0.086 0.000 0.774 142 G HN 0.474 nan 8.290 nan 0.000 0.562 143 Q N -0.115 119.716 119.800 0.053 0.000 2.002 143 Q HA -0.082 4.258 4.340 0.000 0.000 0.204 143 Q C 2.994 179.011 176.000 0.029 0.000 0.988 143 Q CA 1.570 57.400 55.803 0.045 0.000 0.843 143 Q CB -0.699 28.059 28.738 0.034 0.000 0.908 143 Q HN 0.359 nan 8.270 nan 0.000 0.420 144 V N 1.189 121.109 119.914 0.009 0.000 2.867 144 V HA -0.236 3.884 4.120 0.000 0.000 0.260 144 V C 2.248 178.293 176.094 -0.082 0.000 1.099 144 V CA 1.361 63.645 62.300 -0.027 0.000 1.122 144 V CB -1.002 30.803 31.823 -0.031 0.000 0.708 144 V HN 0.320 nan 8.190 nan 0.000 0.490 145 A N 0.310 123.088 122.820 -0.070 0.000 1.873 145 A HA -0.042 4.278 4.320 0.000 0.000 0.215 145 A C 2.397 179.858 177.584 -0.205 0.000 1.186 145 A CA 1.849 53.774 52.037 -0.188 0.000 0.616 145 A CB -0.647 18.286 19.000 -0.112 0.000 0.823 145 A HN 0.555 nan 8.150 nan 0.000 0.442 146 A N -0.210 122.636 122.820 0.042 0.000 2.016 146 A HA -0.087 4.233 4.320 0.000 0.000 0.217 146 A C 1.750 179.359 177.584 0.042 0.000 1.162 146 A CA 1.138 53.258 52.037 0.138 0.000 0.662 146 A CB -0.802 18.319 19.000 0.203 0.000 0.812 146 A HN 0.691 nan 8.150 nan 0.000 0.450 147 N N -0.131 118.573 118.700 0.007 0.000 2.334 147 N HA -0.122 4.618 4.740 0.000 0.000 0.187 147 N C 0.759 176.260 175.510 -0.016 0.000 1.016 147 N CA 1.026 54.077 53.050 0.002 0.000 0.879 147 N CB -0.070 38.415 38.487 -0.003 0.000 0.965 147 N HN 0.386 nan 8.380 nan 0.000 0.438 148 I N -0.494 120.042 120.570 -0.058 0.000 4.057 148 I HA 0.033 4.203 4.170 0.000 0.000 0.334 148 I C 1.710 177.803 176.117 -0.041 0.000 1.308 148 I CA 0.387 61.646 61.300 -0.068 0.000 1.125 148 I CB -0.278 37.638 38.000 -0.141 0.000 1.034 148 I HN 0.028 nan 8.210 nan 0.000 0.401 149 R N 1.189 121.680 120.500 -0.016 0.000 2.317 149 R HA 0.261 4.601 4.340 0.000 0.000 0.208 149 R C 1.712 178.041 176.300 0.048 0.000 0.914 149 R CA 0.672 56.794 56.100 0.038 0.000 1.060 149 R CB 0.404 30.806 30.300 0.170 0.000 1.015 149 R HN 0.220 nan 8.270 nan 0.000 0.498 150 A N 0.558 123.406 122.820 0.046 0.000 1.993 150 A HA 0.101 4.421 4.320 0.000 0.000 0.207 150 A C 1.723 179.358 177.584 0.084 0.000 1.224 150 A CA -0.062 52.009 52.037 0.056 0.000 0.749 150 A CB 0.068 19.097 19.000 0.048 0.000 0.884 150 A HN 0.171 nan 8.150 nan 0.000 0.467 151 I N -0.584 120.037 120.570 0.085 0.000 2.181 151 I HA -0.186 3.984 4.170 0.000 0.000 0.247 151 I C 1.298 177.562 176.117 0.245 0.000 1.081 151 I CA 1.595 62.985 61.300 0.150 0.000 1.340 151 I CB -0.758 37.308 38.000 0.111 0.000 1.036 151 I HN 0.238 nan 8.210 nan 0.000 0.417 152 R N 1.106 121.684 120.500 0.130 0.000 2.754 152 R HA 0.129 4.469 4.340 0.000 0.000 0.255 152 R C -0.031 176.298 176.300 0.048 0.000 1.723 152 R CA -0.414 55.739 56.100 0.089 0.000 1.596 152 R CB 0.414 30.752 30.300 0.063 0.000 1.424 152 R HN 0.098 nan 8.270 nan 0.000 0.662 153 K N 1.057 121.474 120.400 0.028 0.000 2.339 153 K HA 0.139 4.459 4.320 0.000 0.000 0.260 153 K C -2.205 174.336 176.600 -0.100 0.000 0.989 153 K CA -0.620 55.648 56.287 -0.031 0.000 0.888 153 K CB -0.009 32.483 32.500 -0.012 0.000 0.983 153 K HN 0.187 nan 8.250 nan 0.000 0.515 154 P HA 0.100 nan 4.420 nan 0.000 0.349 154 P C -0.517 176.702 177.300 -0.135 0.000 1.263 154 P CA -0.347 62.572 63.100 -0.302 0.000 0.783 154 P CB 0.695 31.916 31.700 -0.798 0.000 1.657 155 S N -3.067 112.590 115.700 -0.071 0.000 3.482 155 S HA -0.171 4.299 4.470 0.000 0.000 0.294 155 S C 0.481 175.001 174.600 -0.134 0.000 1.244 155 S CA 0.315 58.467 58.200 -0.080 0.000 0.911 155 S CB -2.300 60.855 63.200 -0.074 0.000 1.070 155 S HN 0.809 nan 8.310 nan 0.000 0.614 156 A N 1.502 124.289 122.820 -0.055 0.000 3.052 156 A HA 0.411 4.731 4.320 0.000 0.000 0.266 156 A C 0.749 178.341 177.584 0.014 0.000 1.855 156 A CA 0.784 52.807 52.037 -0.024 0.000 1.473 156 A CB -1.018 17.977 19.000 -0.009 0.000 1.038 156 A HN 1.664 nan 8.150 nan 0.000 0.619 157 Y N 1.166 121.291 120.300 -0.293 0.000 3.875 157 Y HA -0.312 4.238 4.550 0.000 0.000 0.216 157 Y C 0.306 175.984 175.900 -0.369 0.000 1.148 157 Y CA 1.448 59.321 58.100 -0.379 0.000 1.629 157 Y CB -2.524 35.862 38.460 -0.123 0.000 1.506 157 Y HN 0.976 nan 8.280 nan 0.000 0.629 158 H N -2.341 116.856 119.070 0.212 0.000 4.121 158 H HA 0.034 4.590 4.556 0.000 0.000 0.298 158 H C 0.746 176.140 175.328 0.110 0.000 0.902 158 H CA 1.084 57.230 56.048 0.164 0.000 1.486 158 H CB -0.997 28.843 29.762 0.129 0.000 1.596 158 H HN 0.244 nan 8.280 nan 0.000 0.373 159 E N 0.165 120.546 120.200 0.303 0.000 3.435 159 E HA -0.148 4.202 4.350 0.000 0.000 0.225 159 E C -0.716 175.987 176.600 0.171 0.000 1.097 159 E CA 1.574 58.068 56.400 0.157 0.000 2.075 159 E CB -1.079 28.641 29.700 0.033 0.000 1.728 159 E HN 0.586 nan 8.360 nan 0.000 0.480 160 K N 2.012 122.400 120.400 -0.020 0.000 2.569 160 K HA 0.402 4.722 4.320 0.000 0.000 0.280 160 K C 0.623 177.202 176.600 -0.034 0.000 0.984 160 K CA 1.480 57.635 56.287 -0.220 0.000 1.064 160 K CB -0.159 32.140 32.500 -0.336 0.000 0.866 160 K HN 0.788 nan 8.250 nan 0.000 0.492 161 G N 1.747 110.559 108.800 0.020 0.000 2.375 161 G HA2 -0.057 3.903 3.960 0.000 0.000 0.663 161 G HA3 -0.057 3.903 3.960 0.000 0.000 0.663 161 G C -1.387 173.611 174.900 0.163 0.000 1.391 161 G CA -0.995 44.162 45.100 0.095 0.000 0.949 161 G HN 0.574 nan 8.290 nan 0.000 0.646 162 I N 1.545 122.138 120.570 0.038 0.000 2.306 162 I HA 0.615 4.785 4.170 0.000 0.000 0.288 162 I C -0.676 175.458 176.117 0.030 0.000 1.036 162 I CA -1.057 60.312 61.300 0.115 0.000 1.221 162 I CB -0.018 38.029 38.000 0.079 0.000 1.385 162 I HN 0.426 nan 8.210 nan 0.000 0.472 163 Y N 6.545 126.909 120.300 0.106 0.000 2.361 163 Y HA 0.355 4.905 4.550 0.000 0.000 0.332 163 Y C 0.224 176.227 175.900 0.171 0.000 1.101 163 Y CA -0.481 57.708 58.100 0.149 0.000 1.137 163 Y CB 0.376 38.903 38.460 0.112 0.000 1.207 163 Y HN 0.438 nan 8.280 nan 0.000 0.463 164 Y N 1.092 121.490 120.300 0.163 0.000 3.033 164 Y HA 0.092 4.642 4.550 0.000 0.000 0.525 164 Y C 1.954 177.913 175.900 0.098 0.000 1.426 164 Y CA 1.249 59.407 58.100 0.096 0.000 2.227 164 Y CB -0.481 38.018 38.460 0.064 0.000 1.775 164 Y HN 0.653 nan 8.280 nan 0.000 0.675 165 A N -0.303 122.697 122.820 0.300 0.000 2.178 165 A HA 0.260 4.580 4.320 0.000 0.000 0.211 165 A C 1.230 178.892 177.584 0.130 0.000 1.157 165 A CA 0.733 52.866 52.037 0.160 0.000 0.780 165 A CB -1.239 17.836 19.000 0.126 0.000 0.828 165 A HN 0.553 nan 8.150 nan 0.000 0.476 166 G N -0.480 108.419 108.800 0.164 0.000 2.476 166 G HA2 0.466 4.426 3.960 0.000 0.000 0.269 166 G HA3 0.466 4.426 3.960 0.000 0.000 0.269 166 G C -0.304 174.689 174.900 0.154 0.000 1.195 166 G CA -0.325 44.844 45.100 0.115 0.000 0.843 166 G HN 0.402 nan 8.290 nan 0.000 0.545 167 E N 0.127 120.383 120.200 0.093 0.000 2.254 167 E HA 0.407 4.757 4.350 0.000 0.000 0.258 167 E C -1.613 175.072 176.600 0.141 0.000 1.033 167 E CA -1.348 55.091 56.400 0.065 0.000 0.893 167 E CB 1.486 31.169 29.700 -0.028 0.000 1.204 167 E HN 0.428 nan 8.360 nan 0.000 0.425 168 P HA 0.231 nan 4.420 nan 0.000 0.282 168 P C -1.271 176.020 177.300 -0.014 0.000 1.287 168 P CA -0.431 62.782 63.100 0.188 0.000 0.792 168 P CB 0.891 32.789 31.700 0.329 0.000 1.163 169 V N 1.791 121.672 119.914 -0.055 0.000 2.532 169 V HA 0.210 4.330 4.120 0.000 0.000 0.294 169 V C 1.538 177.552 176.094 -0.134 0.000 1.036 169 V CA -0.450 61.794 62.300 -0.093 0.000 0.876 169 V CB 1.076 32.911 31.823 0.019 0.000 1.012 169 V HN 0.829 nan 8.190 nan 0.000 0.432 170 R N 3.825 124.194 120.500 -0.218 0.000 2.705 170 R HA -0.287 4.053 4.340 0.000 0.000 0.113 170 R C 0.187 176.748 176.300 0.434 0.000 0.506 170 R CA 3.133 59.221 56.100 -0.020 0.000 0.221 170 R CB -1.771 28.559 30.300 0.049 0.000 0.586 170 R HN 1.973 nan 8.270 nan 0.000 0.236 171 L N 0.000 121.502 121.223 0.465 0.000 2.949 171 L HA 0.000 4.340 4.340 0.000 0.000 0.249 171 L CA 0.000 nan 54.840 nan 0.000 0.813 171 L CB 0.000 nan 42.059 nan 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502