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 2wzr_1_2 DATA FIRST_RESID 13 DATA SEQUENCE RIVTTSHGTT TSTTQSSVGV TYGYALTDKF LPGPNTNGLE TRVEQAERFF DATA SEQUENCE KHKLFDWTLD QQFGTTYVLE LPTDHKGIYG QLVDSHAYIR NGWDVQVSAT DATA SEQUENCE ATQFNGGCLL VAMVPELCKL DDREKYQLTL FPHQFLNPRT NTTAHIQVPY DATA SEQUENCE LGVDRHDQGT RHKAWTLVVM VLAPYTNDQT IGSTKAEVYV NIAPTNVYVA DATA SEQUENCE GEKPVKQ 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 13 R HA 0.000 nan 4.340 nan 0.000 0.208 13 R C 0.000 176.305 176.300 0.007 0.000 0.893 13 R CA 0.000 56.104 56.100 0.006 0.000 0.921 13 R CB 0.000 30.304 30.300 0.007 0.000 0.687 14 I N 1.652 122.226 120.570 0.007 0.000 2.315 14 I HA 0.423 4.594 4.170 0.000 0.000 0.291 14 I C -0.015 176.109 176.117 0.011 0.000 1.006 14 I CA -1.038 60.266 61.300 0.007 0.000 1.265 14 I CB 1.768 39.770 38.000 0.005 0.000 1.387 14 I HN -0.185 nan 8.210 nan 0.000 0.475 15 V N 4.601 124.525 119.914 0.016 0.000 2.686 15 V HA 0.356 4.476 4.120 0.000 0.000 0.306 15 V C -0.209 175.905 176.094 0.033 0.000 1.065 15 V CA -0.499 61.816 62.300 0.024 0.000 0.894 15 V CB 2.193 34.033 31.823 0.030 0.000 1.004 15 V HN 0.700 nan 8.190 nan 0.000 0.424 16 T N 3.084 117.658 114.554 0.032 0.000 2.772 16 T HA 0.456 4.806 4.350 0.000 0.000 0.288 16 T C 0.015 174.749 174.700 0.056 0.000 0.994 16 T CA -0.227 61.897 62.100 0.040 0.000 0.951 16 T CB 1.157 70.041 68.868 0.026 0.000 0.933 16 T HN 0.697 nan 8.240 nan 0.000 0.447 17 T N 3.190 117.807 114.554 0.105 0.000 2.829 17 T HA 0.630 4.980 4.350 0.000 0.000 0.282 17 T C 0.045 174.804 174.700 0.099 0.000 0.990 17 T CA -0.726 61.445 62.100 0.118 0.000 1.028 17 T CB 1.039 70.091 68.868 0.307 0.000 0.951 17 T HN 0.654 nan 8.240 nan 0.000 0.460 18 S N 2.563 118.204 115.700 -0.099 0.000 2.536 18 S HA 0.665 5.135 4.470 0.000 0.000 0.287 18 S C -1.418 172.939 174.600 -0.404 0.000 1.101 18 S CA -0.908 57.229 58.200 -0.105 0.000 0.950 18 S CB 1.194 64.372 63.200 -0.036 0.000 1.056 18 S HN 0.802 nan 8.310 nan 0.000 0.481 19 H N 0.584 119.591 119.070 -0.104 0.000 3.018 19 H HA 0.594 5.150 4.556 0.000 0.000 0.334 19 H C 0.921 176.192 175.328 -0.094 0.000 0.983 19 H CA 0.262 56.200 56.048 -0.184 0.000 1.363 19 H CB 1.289 30.790 29.762 -0.435 0.000 1.668 19 H HN 1.306 nan 8.280 nan 0.000 0.513 20 G N 1.421 110.255 108.800 0.056 0.000 2.596 20 G HA2 -0.407 3.553 3.960 0.000 0.000 0.295 20 G HA3 -0.407 3.553 3.960 0.000 0.000 0.295 20 G C 1.180 176.107 174.900 0.045 0.000 1.240 20 G CA 0.615 45.741 45.100 0.043 0.000 0.985 20 G HN 0.795 nan 8.290 nan 0.000 0.555 21 T N -0.939 113.648 114.554 0.055 0.000 3.219 21 T HA 0.439 4.789 4.350 0.000 0.000 0.249 21 T C 0.929 175.677 174.700 0.080 0.000 1.099 21 T CA 1.415 63.549 62.100 0.057 0.000 0.988 21 T CB -0.487 68.412 68.868 0.050 0.000 0.999 21 T HN 1.662 nan 8.240 nan 0.000 0.550 22 T N 0.432 115.054 114.554 0.113 0.000 2.797 22 T HA 0.637 4.987 4.350 0.000 0.000 0.279 22 T C -0.188 174.645 174.700 0.221 0.000 0.991 22 T CA -0.637 61.573 62.100 0.182 0.000 0.979 22 T CB 1.892 70.928 68.868 0.280 0.000 0.943 22 T HN 0.322 nan 8.240 nan 0.000 0.444 23 T N -0.738 113.932 114.554 0.194 0.000 2.916 23 T HA 0.771 5.121 4.350 0.000 0.000 0.292 23 T C -0.596 174.187 174.700 0.139 0.000 1.064 23 T CA -0.922 61.285 62.100 0.178 0.000 1.011 23 T CB 1.902 70.821 68.868 0.084 0.000 1.152 23 T HN 0.814 nan 8.240 nan 0.000 0.510 24 S N 0.285 116.047 115.700 0.105 0.000 2.720 24 S HA 0.578 5.048 4.470 0.000 0.000 0.278 24 S C -1.213 173.386 174.600 -0.003 0.000 1.172 24 S CA -0.550 57.634 58.200 -0.027 0.000 1.019 24 S CB 1.176 64.257 63.200 -0.197 0.000 1.049 24 S HN 0.914 nan 8.310 nan 0.000 0.483 25 T N 3.550 118.089 114.554 -0.025 0.000 2.792 25 T HA 0.579 4.929 4.350 0.000 0.000 0.280 25 T C -0.367 174.317 174.700 -0.027 0.000 0.990 25 T CA -0.405 61.688 62.100 -0.011 0.000 0.960 25 T CB 1.569 70.432 68.868 -0.009 0.000 0.939 25 T HN 0.563 nan 8.240 nan 0.000 0.439 26 T N 2.118 116.664 114.554 -0.012 0.000 2.885 26 T HA 0.346 4.696 4.350 0.000 0.000 0.285 26 T C 0.299 174.997 174.700 -0.004 0.000 1.019 26 T CA -0.610 61.481 62.100 -0.015 0.000 1.010 26 T CB 1.419 70.282 68.868 -0.009 0.000 1.022 26 T HN 0.569 nan 8.240 nan 0.000 0.466 27 Q N 1.628 121.425 119.800 -0.006 0.000 2.194 27 Q HA 0.191 4.531 4.340 0.000 0.000 0.214 27 Q C 0.599 176.600 176.000 0.003 0.000 0.838 27 Q CA -0.138 55.665 55.803 -0.001 0.000 0.972 27 Q CB 0.871 29.607 28.738 -0.003 0.000 1.131 27 Q HN 0.682 nan 8.270 nan 0.000 0.498 28 S N -1.149 114.554 115.700 0.005 0.000 2.835 28 S HA 0.211 4.681 4.470 0.000 0.000 0.248 28 S C 0.032 174.642 174.600 0.017 0.000 1.070 28 S CA -0.533 57.673 58.200 0.011 0.000 1.090 28 S CB 0.870 64.078 63.200 0.013 0.000 0.978 28 S HN 0.056 nan 8.310 nan 0.000 0.510 29 S N 0.194 115.905 115.700 0.018 0.000 2.566 29 S HA 0.337 4.807 4.470 0.000 0.000 0.280 29 S C 0.526 175.139 174.600 0.021 0.000 1.343 29 S CA -0.084 58.131 58.200 0.024 0.000 1.036 29 S CB 1.140 64.353 63.200 0.023 0.000 0.866 29 S HN 0.589 nan 8.310 nan 0.000 0.526 30 V N 3.270 123.198 119.914 0.023 0.000 3.276 30 V HA 0.507 4.627 4.120 0.000 0.000 0.319 30 V C 0.489 176.589 176.094 0.009 0.000 1.476 30 V CA 0.950 63.264 62.300 0.024 0.000 1.097 30 V CB -0.406 31.443 31.823 0.043 0.000 0.988 30 V HN 1.383 nan 8.190 nan 0.000 0.473 31 G N 0.063 108.858 108.800 -0.009 0.000 2.661 31 G HA2 -0.037 3.923 3.960 0.000 0.000 0.685 31 G HA3 -0.037 3.923 3.960 0.000 0.000 0.685 31 G C -0.894 173.941 174.900 -0.108 0.000 1.298 31 G CA -0.310 44.764 45.100 -0.043 0.000 0.855 31 G HN 0.456 nan 8.290 nan 0.000 0.560 32 V N 0.288 120.079 119.914 -0.206 0.000 2.547 32 V HA 0.734 4.854 4.120 0.000 0.000 0.299 32 V C 0.629 176.486 176.094 -0.395 0.000 1.040 32 V CA -0.175 61.874 62.300 -0.418 0.000 0.913 32 V CB 1.964 33.351 31.823 -0.728 0.000 0.992 32 V HN 0.993 nan 8.190 nan 0.000 0.449 33 T N 4.510 118.838 114.554 -0.376 0.000 2.756 33 T HA 0.498 4.848 4.350 0.000 0.000 0.290 33 T C -0.912 173.563 174.700 -0.374 0.000 0.985 33 T CA -0.012 61.921 62.100 -0.278 0.000 0.955 33 T CB 0.113 68.860 68.868 -0.201 0.000 0.930 33 T HN 0.400 nan 8.240 nan 0.000 0.451 34 Y N 1.634 121.900 120.300 -0.057 0.000 2.350 34 Y HA 0.504 5.054 4.550 0.000 0.000 0.340 34 Y C 1.071 176.943 175.900 -0.048 0.000 1.006 34 Y CA -0.713 57.367 58.100 -0.033 0.000 1.166 34 Y CB 1.100 39.555 38.460 -0.008 0.000 1.168 34 Y HN 0.723 nan 8.280 nan 0.000 0.502 35 G N 2.511 111.341 108.800 0.049 0.000 2.319 35 G HA2 0.351 4.311 3.960 0.000 0.000 0.308 35 G HA3 0.351 4.311 3.960 0.000 0.000 0.308 35 G C -0.848 174.118 174.900 0.109 0.000 1.117 35 G CA -0.269 44.783 45.100 -0.080 0.000 0.903 35 G HN 0.821 nan 8.290 nan 0.000 0.436 36 Y N -1.177 119.251 120.300 0.212 0.000 4.893 36 Y HA -0.261 4.289 4.550 0.000 0.000 0.257 36 Y C 1.080 177.075 175.900 0.158 0.000 0.958 36 Y CA 1.138 59.353 58.100 0.190 0.000 1.897 36 Y CB -1.809 36.795 38.460 0.241 0.000 1.352 36 Y HN 1.483 nan 8.280 nan 0.000 0.499 37 A N -0.973 122.020 122.820 0.288 0.000 2.599 37 A HA 0.696 5.016 4.320 0.000 0.000 0.294 37 A C 0.097 177.770 177.584 0.149 0.000 1.055 37 A CA -0.340 51.816 52.037 0.197 0.000 0.683 37 A CB 0.128 19.254 19.000 0.209 0.000 1.278 37 A HN 0.112 nan 8.150 nan 0.000 0.412 38 L N 0.550 121.799 121.223 0.042 0.000 2.446 38 L HA 0.171 4.511 4.340 0.000 0.000 0.219 38 L C 0.730 177.557 176.870 -0.072 0.000 1.116 38 L CA 1.590 56.357 54.840 -0.122 0.000 0.844 38 L CB -0.015 41.926 42.059 -0.195 0.000 0.970 38 L HN 0.915 nan 8.230 nan 0.000 0.457 39 T N -5.142 109.436 114.554 0.041 0.000 2.868 39 T HA 0.234 4.584 4.350 0.000 0.000 0.306 39 T C -1.139 173.635 174.700 0.123 0.000 1.224 39 T CA -0.786 61.359 62.100 0.076 0.000 1.012 39 T CB 2.382 71.278 68.868 0.045 0.000 1.221 39 T HN -0.231 nan 8.240 nan 0.000 0.499 40 D N 0.929 121.411 120.400 0.136 0.000 2.540 40 D HA 0.229 4.869 4.640 0.000 0.000 0.251 40 D C -0.249 176.147 176.300 0.159 0.000 1.159 40 D CA -0.439 53.660 54.000 0.164 0.000 0.974 40 D CB 0.281 41.179 40.800 0.163 0.000 0.996 40 D HN 0.451 nan 8.370 nan 0.000 0.512 41 K N 2.475 122.954 120.400 0.132 0.000 2.322 41 K HA 0.150 4.470 4.320 0.000 0.000 0.283 41 K C -0.625 176.055 176.600 0.133 0.000 1.042 41 K CA -0.549 55.806 56.287 0.112 0.000 0.958 41 K CB 0.471 33.005 32.500 0.058 0.000 0.984 41 K HN 0.202 nan 8.250 nan 0.000 0.473 42 F N 6.458 126.398 119.950 -0.018 0.000 2.371 42 F HA 0.292 4.819 4.527 0.000 0.000 0.363 42 F C -1.068 174.643 175.800 -0.147 0.000 1.122 42 F CA -0.752 57.173 58.000 -0.125 0.000 1.129 42 F CB 0.381 39.214 39.000 -0.277 0.000 1.173 42 F HN 0.330 nan 8.300 nan 0.000 0.489 43 L N 9.258 129.990 121.223 -0.820 0.000 2.277 43 L HA 0.395 4.735 4.340 0.000 0.000 0.284 43 L C -1.986 174.262 176.870 -1.036 0.000 1.028 43 L CA -2.031 52.385 54.840 -0.706 0.000 0.835 43 L CB 1.113 42.968 42.059 -0.340 0.000 1.215 43 L HN 0.499 nan 8.230 nan 0.000 0.425 44 P HA 0.148 nan 4.420 nan 0.000 0.268 44 P C -0.222 176.891 177.300 -0.313 0.000 1.204 44 P CA -0.020 62.666 63.100 -0.690 0.000 0.768 44 P CB 1.480 32.974 31.700 -0.342 0.000 0.842 45 G N 2.480 111.186 108.800 -0.158 0.000 2.685 45 G HA2 0.484 4.444 3.960 0.000 0.000 0.298 45 G HA3 0.484 4.444 3.960 0.000 0.000 0.298 45 G C -1.878 172.991 174.900 -0.052 0.000 1.277 45 G CA -1.298 43.749 45.100 -0.089 0.000 0.986 45 G HN 0.230 nan 8.290 nan 0.000 0.487 46 P HA -0.112 nan 4.420 nan 0.000 0.225 46 P C 1.157 178.421 177.300 -0.060 0.000 1.148 46 P CA 0.788 63.860 63.100 -0.047 0.000 0.779 46 P CB 0.098 31.773 31.700 -0.040 0.000 0.780 47 N N 0.642 119.305 118.700 -0.061 0.000 2.381 47 N HA -0.094 4.646 4.740 0.000 0.000 0.182 47 N C 0.961 176.357 175.510 -0.191 0.000 1.025 47 N CA 1.778 54.762 53.050 -0.110 0.000 0.888 47 N CB -1.337 37.101 38.487 -0.080 0.000 0.965 47 N HN 0.197 nan 8.380 nan 0.000 0.438 48 T N -3.474 110.988 114.554 -0.153 0.000 3.054 48 T HA 0.142 4.492 4.350 0.000 0.000 0.255 48 T C 0.641 175.283 174.700 -0.097 0.000 1.035 48 T CA -0.357 61.633 62.100 -0.183 0.000 0.941 48 T CB -0.106 68.653 68.868 -0.182 0.000 1.026 48 T HN 0.145 nan 8.240 nan 0.000 0.533 49 N N 1.437 120.095 118.700 -0.070 0.000 2.708 49 N HA -0.238 4.503 4.740 0.000 0.000 0.251 49 N C 1.115 176.611 175.510 -0.023 0.000 1.123 49 N CA 1.281 54.305 53.050 -0.044 0.000 0.739 49 N CB -1.554 36.907 38.487 -0.043 0.000 1.113 49 N HN 1.004 nan 8.380 nan 0.000 0.561 50 G N -1.387 107.405 108.800 -0.014 0.000 2.168 50 G HA2 -0.300 3.660 3.960 0.000 0.000 0.263 50 G HA3 -0.300 3.660 3.960 0.000 0.000 0.263 50 G C 0.616 175.531 174.900 0.026 0.000 0.977 50 G CA 0.481 45.587 45.100 0.010 0.000 0.659 50 G HN 0.330 nan 8.290 nan 0.000 0.533 51 L N 1.215 122.446 121.223 0.014 0.000 2.592 51 L HA 0.243 4.583 4.340 0.000 0.000 0.227 51 L C 1.647 178.547 176.870 0.049 0.000 1.127 51 L CA 0.803 55.659 54.840 0.027 0.000 0.884 51 L CB -0.810 41.257 42.059 0.013 0.000 1.065 51 L HN 0.697 nan 8.230 nan 0.000 0.457 52 E N 1.464 121.699 120.200 0.058 0.000 2.404 52 E HA 0.193 4.543 4.350 0.000 0.000 0.261 52 E C -0.147 176.544 176.600 0.152 0.000 1.074 52 E CA 0.041 56.498 56.400 0.095 0.000 0.917 52 E CB 0.939 30.718 29.700 0.132 0.000 0.965 52 E HN 0.163 nan 8.360 nan 0.000 0.433 53 T N -0.517 114.117 114.554 0.134 0.000 2.900 53 T HA 0.544 4.894 4.350 0.000 0.000 0.303 53 T C -0.394 174.257 174.700 -0.082 0.000 1.142 53 T CA -1.155 60.999 62.100 0.090 0.000 1.007 53 T CB 1.753 70.629 68.868 0.014 0.000 1.156 53 T HN 0.598 nan 8.240 nan 0.000 0.490 54 R N 0.909 121.251 120.500 -0.263 0.000 2.410 54 R HA 0.648 4.988 4.340 0.000 0.000 0.288 54 R C -0.537 175.527 176.300 -0.393 0.000 1.051 54 R CA -0.655 55.009 56.100 -0.728 0.000 1.021 54 R CB 1.128 30.915 30.300 -0.855 0.000 1.032 54 R HN 0.765 nan 8.270 nan 0.000 0.481 55 V N 4.384 124.067 119.914 -0.386 0.000 2.289 55 V HA 0.272 4.392 4.120 0.000 0.000 0.272 55 V C 0.303 176.278 176.094 -0.198 0.000 1.026 55 V CA -0.277 61.882 62.300 -0.235 0.000 0.807 55 V CB 1.169 32.868 31.823 -0.207 0.000 1.044 55 V HN 1.071 nan 8.190 nan 0.000 0.443 56 E N 2.507 122.610 120.200 -0.162 0.000 2.153 56 E HA -0.247 4.103 4.350 0.000 0.000 0.194 56 E C 1.540 178.097 176.600 -0.072 0.000 0.988 56 E CA 1.510 57.839 56.400 -0.118 0.000 0.811 56 E CB 0.166 29.814 29.700 -0.086 0.000 0.746 56 E HN 0.883 nan 8.360 nan 0.000 0.466 57 Q N 0.369 120.136 119.800 -0.055 0.000 2.248 57 Q HA -0.161 4.179 4.340 0.000 0.000 0.208 57 Q C 1.900 177.898 176.000 -0.003 0.000 0.984 57 Q CA 1.607 57.397 55.803 -0.021 0.000 0.875 57 Q CB -0.234 28.494 28.738 -0.015 0.000 0.910 57 Q HN 0.292 nan 8.270 nan 0.000 0.433 58 A N 0.689 123.497 122.820 -0.021 0.000 2.067 58 A HA -0.075 4.245 4.320 0.000 0.000 0.217 58 A C 0.467 178.054 177.584 0.006 0.000 1.156 58 A CA 0.316 52.364 52.037 0.019 0.000 0.683 58 A CB -0.002 19.018 19.000 0.033 0.000 0.808 58 A HN 0.287 nan 8.150 nan 0.000 0.455 59 E N 1.319 121.488 120.200 -0.053 0.000 1.842 59 E HA 0.280 4.630 4.350 0.000 0.000 0.278 59 E C -0.586 175.944 176.600 -0.117 0.000 1.171 59 E CA -0.076 56.249 56.400 -0.125 0.000 1.127 59 E CB -0.194 29.420 29.700 -0.142 0.000 1.100 59 E HN 0.598 nan 8.360 nan 0.000 0.456 60 R N 0.766 121.220 120.500 -0.077 0.000 2.764 60 R HA 0.435 4.775 4.340 0.000 0.000 0.270 60 R C -0.794 175.540 176.300 0.057 0.000 1.014 60 R CA -0.948 55.135 56.100 -0.028 0.000 0.904 60 R CB 0.885 31.241 30.300 0.095 0.000 1.236 60 R HN 0.038 nan 8.270 nan 0.000 0.466 61 F N 1.703 121.742 119.950 0.149 0.000 2.471 61 F HA 0.331 4.858 4.527 0.000 0.000 0.353 61 F C 0.260 176.180 175.800 0.200 0.000 1.113 61 F CA 0.004 58.067 58.000 0.105 0.000 1.262 61 F CB 0.654 39.684 39.000 0.049 0.000 1.146 61 F HN 0.424 nan 8.300 nan 0.000 0.578 62 F N 0.335 120.454 119.950 0.283 0.000 2.599 62 F HA 0.734 5.261 4.527 0.000 0.000 0.311 62 F C -1.537 174.276 175.800 0.021 0.000 1.076 62 F CA -1.421 56.633 58.000 0.089 0.000 0.937 62 F CB 1.349 40.369 39.000 0.033 0.000 1.282 62 F HN 0.239 nan 8.300 nan 0.000 0.460 63 K N 1.769 122.187 120.400 0.029 0.000 2.281 63 K HA 0.587 4.907 4.320 0.000 0.000 0.242 63 K C -1.445 175.040 176.600 -0.192 0.000 0.971 63 K CA -1.096 55.151 56.287 -0.067 0.000 0.834 63 K CB 1.854 34.339 32.500 -0.025 0.000 1.181 63 K HN 0.669 nan 8.250 nan 0.000 0.435 64 H N 0.726 119.854 119.070 0.097 0.000 3.038 64 H HA 0.165 4.721 4.556 0.000 0.000 0.362 64 H C -1.348 173.838 175.328 -0.238 0.000 1.167 64 H CA -0.774 55.278 56.048 0.007 0.000 1.197 64 H CB 2.270 32.026 29.762 -0.010 0.000 1.840 64 H HN 0.469 nan 8.280 nan 0.000 0.540 65 K N 2.498 122.722 120.400 -0.294 0.000 2.227 65 K HA 0.169 4.489 4.320 0.000 0.000 0.280 65 K C 0.113 176.493 176.600 -0.367 0.000 1.041 65 K CA -0.387 55.390 56.287 -0.851 0.000 0.905 65 K CB 0.905 32.927 32.500 -0.796 0.000 1.068 65 K HN 0.266 nan 8.250 nan 0.000 0.470 66 L N 5.472 126.485 121.223 -0.350 0.000 2.189 66 L HA 0.331 4.671 4.340 0.000 0.000 0.199 66 L C -0.153 176.689 176.870 -0.048 0.000 1.074 66 L CA 1.322 56.088 54.840 -0.122 0.000 0.783 66 L CB -0.191 41.852 42.059 -0.027 0.000 0.955 66 L HN 0.844 nan 8.230 nan 0.000 0.460 67 F N -3.844 115.840 119.950 -0.442 0.000 3.031 67 F HA 0.420 4.948 4.527 0.000 0.000 0.326 67 F C -1.826 173.765 175.800 -0.349 0.000 1.143 67 F CA -1.564 56.132 58.000 -0.506 0.000 0.871 67 F CB 0.149 38.469 39.000 -1.134 0.000 1.377 67 F HN -0.353 nan 8.300 nan 0.000 0.462 68 D N 1.500 121.766 120.400 -0.223 0.000 2.349 68 D HA 0.125 4.765 4.640 0.000 0.000 0.232 68 D C -1.562 174.696 176.300 -0.070 0.000 1.071 68 D CA 0.251 54.120 54.000 -0.219 0.000 0.832 68 D CB 1.436 42.195 40.800 -0.068 0.000 1.086 68 D HN 0.613 nan 8.370 nan 0.000 0.504 69 W N 4.368 125.363 121.300 -0.510 0.000 2.419 69 W HA 0.229 4.889 4.660 0.000 0.000 0.312 69 W C -0.032 176.275 176.519 -0.353 0.000 1.323 69 W CA -0.793 56.350 57.345 -0.336 0.000 1.293 69 W CB -0.010 29.141 29.460 -0.515 0.000 1.324 69 W HN 0.243 nan 8.180 nan 0.000 0.512 70 T N 2.326 116.915 114.554 0.058 0.000 2.910 70 T HA 0.416 4.766 4.350 0.000 0.000 0.287 70 T C 0.982 175.716 174.700 0.058 0.000 1.050 70 T CA -0.819 61.264 62.100 -0.028 0.000 1.011 70 T CB 1.189 70.098 68.868 0.069 0.000 1.195 70 T HN 0.320 nan 8.240 nan 0.000 0.540 71 L N 0.514 121.797 121.223 0.101 0.000 2.275 71 L HA 0.039 4.379 4.340 0.000 0.000 0.215 71 L C 1.902 178.839 176.870 0.112 0.000 1.119 71 L CA 1.565 56.473 54.840 0.112 0.000 0.790 71 L CB -0.741 41.366 42.059 0.080 0.000 0.919 71 L HN 0.808 nan 8.230 nan 0.000 0.443 72 D N -1.917 118.552 120.400 0.115 0.000 2.305 72 D HA -0.065 4.575 4.640 0.000 0.000 0.206 72 D C 0.584 176.965 176.300 0.135 0.000 0.974 72 D CA -0.052 54.013 54.000 0.108 0.000 0.871 72 D CB -0.141 40.710 40.800 0.085 0.000 0.947 72 D HN 0.278 nan 8.370 nan 0.000 0.516 73 Q N 1.028 120.939 119.800 0.186 0.000 2.274 73 Q HA 0.143 4.483 4.340 0.000 0.000 0.280 73 Q C -0.190 175.938 176.000 0.213 0.000 1.047 73 Q CA 0.394 56.321 55.803 0.207 0.000 0.907 73 Q CB 0.784 29.705 28.738 0.306 0.000 1.171 73 Q HN 0.335 nan 8.270 nan 0.000 0.381 74 Q N 0.990 120.877 119.800 0.147 0.000 2.194 74 Q HA 0.337 4.677 4.340 0.000 0.000 0.245 74 Q C -0.695 175.387 176.000 0.136 0.000 0.993 74 Q CA -0.987 54.912 55.803 0.160 0.000 0.930 74 Q CB 0.916 29.731 28.738 0.129 0.000 1.238 74 Q HN 0.578 nan 8.270 nan 0.000 0.486 75 F N 0.518 120.511 119.950 0.070 0.000 2.623 75 F HA 0.152 4.679 4.527 0.000 0.000 0.386 75 F C 1.136 176.926 175.800 -0.016 0.000 1.068 75 F CA 1.972 59.987 58.000 0.025 0.000 1.265 75 F CB -0.042 38.959 39.000 0.002 0.000 1.026 75 F HN 0.717 nan 8.300 nan 0.000 0.568 76 G N 2.876 110.996 108.800 -1.133 0.000 2.254 76 G HA2 -0.252 3.708 3.960 0.000 0.000 0.225 76 G HA3 -0.252 3.708 3.960 0.000 0.000 0.225 76 G C 0.450 175.073 174.900 -0.462 0.000 1.003 76 G CA -0.050 44.463 45.100 -0.979 0.000 0.622 76 G HN 0.912 nan 8.290 nan 0.000 0.507 77 T N 2.600 116.974 114.554 -0.301 0.000 2.871 77 T HA 0.456 4.806 4.350 0.000 0.000 0.296 77 T C 0.202 174.722 174.700 -0.300 0.000 0.998 77 T CA 1.433 63.386 62.100 -0.246 0.000 1.162 77 T CB 0.846 69.653 68.868 -0.102 0.000 0.947 77 T HN 0.370 nan 8.240 nan 0.000 0.536 78 T N 3.826 118.128 114.554 -0.420 0.000 2.848 78 T HA 0.498 4.848 4.350 0.000 0.000 0.285 78 T C -1.185 173.121 174.700 -0.656 0.000 0.995 78 T CA -0.484 61.369 62.100 -0.412 0.000 0.970 78 T CB 0.764 69.448 68.868 -0.307 0.000 0.976 78 T HN 0.424 nan 8.240 nan 0.000 0.441 79 Y N 1.582 121.634 120.300 -0.412 0.000 2.376 79 Y HA 0.620 5.170 4.550 0.000 0.000 0.340 79 Y C 0.183 175.946 175.900 -0.228 0.000 0.965 79 Y CA -0.921 56.947 58.100 -0.386 0.000 1.078 79 Y CB 1.748 39.839 38.460 -0.614 0.000 1.193 79 Y HN 0.546 nan 8.280 nan 0.000 0.452 80 V N 2.009 121.885 119.914 -0.063 0.000 3.001 80 V HA 0.836 4.956 4.120 0.000 0.000 0.314 80 V C -1.764 174.294 176.094 -0.059 0.000 1.099 80 V CA -1.107 61.151 62.300 -0.070 0.000 0.989 80 V CB 2.246 34.008 31.823 -0.102 0.000 1.040 80 V HN 0.570 nan 8.190 nan 0.000 0.434 81 L N 1.893 123.067 121.223 -0.083 0.000 2.504 81 L HA 0.610 4.950 4.340 0.000 0.000 0.265 81 L C -0.359 176.438 176.870 -0.121 0.000 0.975 81 L CA -0.115 54.660 54.840 -0.109 0.000 0.864 81 L CB 1.616 43.595 42.059 -0.134 0.000 1.212 81 L HN 0.903 nan 8.230 nan 0.000 0.416 82 E N 4.694 124.835 120.200 -0.099 0.000 2.338 82 E HA 0.422 4.772 4.350 0.000 0.000 0.272 82 E C -1.075 175.466 176.600 -0.098 0.000 1.029 82 E CA -0.668 55.683 56.400 -0.081 0.000 0.872 82 E CB 1.436 31.104 29.700 -0.054 0.000 1.015 82 E HN 0.310 nan 8.360 nan 0.000 0.417 83 L N 4.259 125.423 121.223 -0.099 0.000 2.346 83 L HA 0.407 4.747 4.340 0.000 0.000 0.274 83 L C -2.226 174.747 176.870 0.170 0.000 1.007 83 L CA -2.797 51.958 54.840 -0.143 0.000 0.818 83 L CB 1.073 42.740 42.059 -0.653 0.000 1.284 83 L HN 0.383 nan 8.230 nan 0.000 0.424 84 P HA 0.130 nan 4.420 nan 0.000 0.275 84 P C -0.336 177.066 177.300 0.170 0.000 1.228 84 P CA -0.130 63.190 63.100 0.367 0.000 0.786 84 P CB 1.282 33.363 31.700 0.635 0.000 0.927 85 T N 0.636 115.262 114.554 0.120 0.000 2.910 85 T HA 0.222 4.572 4.350 0.000 0.000 0.279 85 T C -0.513 174.264 174.700 0.128 0.000 0.989 85 T CA -0.473 61.669 62.100 0.069 0.000 0.968 85 T CB 0.282 69.158 68.868 0.013 0.000 1.135 85 T HN 0.266 nan 8.240 nan 0.000 0.562 86 D N 1.196 121.647 120.400 0.085 0.000 2.390 86 D HA 0.194 4.834 4.640 0.000 0.000 0.249 86 D C -0.530 175.843 176.300 0.122 0.000 1.144 86 D CA 0.518 54.580 54.000 0.104 0.000 0.880 86 D CB 0.289 41.130 40.800 0.068 0.000 1.182 86 D HN 0.369 nan 8.370 nan 0.000 0.451 87 H N 3.123 122.192 119.070 -0.001 0.000 2.589 87 H HA 0.234 4.790 4.556 0.000 0.000 0.351 87 H C -0.430 174.878 175.328 -0.033 0.000 1.074 87 H CA -0.652 55.343 56.048 -0.088 0.000 1.203 87 H CB 1.202 30.923 29.762 -0.069 0.000 1.558 87 H HN 0.357 nan 8.280 nan 0.000 0.522 88 K N 3.441 123.735 120.400 -0.177 0.000 2.675 88 K HA 0.257 4.577 4.320 0.000 0.000 0.213 88 K C 0.481 177.061 176.600 -0.033 0.000 1.074 88 K CA -0.204 56.047 56.287 -0.059 0.000 1.172 88 K CB 1.138 33.593 32.500 -0.075 0.000 0.927 88 K HN 0.643 nan 8.250 nan 0.000 0.471 89 G N 0.043 108.928 108.800 0.141 0.000 3.166 89 G HA2 0.313 4.273 3.960 0.000 0.000 0.267 89 G HA3 0.313 4.273 3.960 0.000 0.000 0.267 89 G C 0.792 175.880 174.900 0.313 0.000 1.256 89 G CA -0.771 44.458 45.100 0.214 0.000 0.859 89 G HN -0.003 nan 8.290 nan 0.000 0.590 90 I N -0.718 119.999 120.570 0.245 0.000 2.118 90 I HA -0.233 3.937 4.170 0.000 0.000 0.241 90 I C 2.382 178.519 176.117 0.034 0.000 1.070 90 I CA 1.777 63.147 61.300 0.117 0.000 1.327 90 I CB -0.241 37.814 38.000 0.091 0.000 1.034 90 I HN 0.537 nan 8.210 nan 0.000 0.405 91 Y N 1.588 121.725 120.300 -0.271 0.000 2.102 91 Y HA -0.313 4.237 4.550 0.000 0.000 0.280 91 Y C 2.461 178.195 175.900 -0.277 0.000 1.178 91 Y CA 1.910 59.733 58.100 -0.461 0.000 1.146 91 Y CB -0.725 37.149 38.460 -0.976 0.000 0.968 91 Y HN 0.151 nan 8.280 nan 0.000 0.504 92 G N -0.633 108.129 108.800 -0.063 0.000 2.450 92 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 92 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 92 G C 1.372 176.248 174.900 -0.039 0.000 1.130 92 G CA 0.967 46.080 45.100 0.022 0.000 0.760 92 G HN 0.531 nan 8.290 nan 0.000 0.557 93 Q N -0.613 119.176 119.800 -0.019 0.000 2.119 93 Q HA -0.025 4.315 4.340 0.000 0.000 0.201 93 Q C 2.507 178.482 176.000 -0.042 0.000 0.972 93 Q CA 0.616 56.410 55.803 -0.015 0.000 0.847 93 Q CB -0.222 28.521 28.738 0.008 0.000 0.903 93 Q HN 0.343 nan 8.270 nan 0.000 0.433 94 L N 0.043 121.194 121.223 -0.119 0.000 2.079 94 L HA -0.180 4.160 4.340 0.000 0.000 0.210 94 L C 2.261 179.089 176.870 -0.070 0.000 1.081 94 L CA 1.358 56.127 54.840 -0.119 0.000 0.752 94 L CB -0.910 40.958 42.059 -0.320 0.000 0.896 94 L HN 0.055 nan 8.230 nan 0.000 0.433 95 V N -0.355 119.468 119.914 -0.151 0.000 2.490 95 V HA -0.263 3.857 4.120 0.000 0.000 0.250 95 V C 1.931 178.000 176.094 -0.042 0.000 1.061 95 V CA 1.720 63.961 62.300 -0.099 0.000 1.064 95 V CB -0.564 31.196 31.823 -0.105 0.000 0.670 95 V HN 0.444 nan 8.190 nan 0.000 0.461 96 D N -0.233 120.150 120.400 -0.028 0.000 2.249 96 D HA -0.042 4.598 4.640 0.000 0.000 0.205 96 D C 2.323 178.603 176.300 -0.034 0.000 0.962 96 D CA 1.430 55.416 54.000 -0.025 0.000 0.860 96 D CB 0.011 40.801 40.800 -0.017 0.000 0.955 96 D HN 0.619 nan 8.370 nan 0.000 0.505 97 S N -0.893 114.800 115.700 -0.011 0.000 2.486 97 S HA 0.026 4.496 4.470 0.000 0.000 0.220 97 S C 0.487 174.911 174.600 -0.294 0.000 1.011 97 S CA 0.048 58.191 58.200 -0.096 0.000 0.921 97 S CB 0.015 63.206 63.200 -0.016 0.000 0.785 97 S HN 0.157 nan 8.310 nan 0.000 0.517 98 H N -0.516 118.517 119.070 -0.061 0.000 2.690 98 H HA 0.779 5.335 4.556 0.000 0.000 0.368 98 H C 0.791 176.071 175.328 -0.080 0.000 1.150 98 H CA -0.113 55.906 56.048 -0.049 0.000 1.174 98 H CB 1.737 31.477 29.762 -0.036 0.000 1.684 98 H HN 0.130 nan 8.280 nan 0.000 0.538 99 A N 2.051 124.878 122.820 0.010 0.000 1.930 99 A HA 0.039 4.359 4.320 0.000 0.000 0.215 99 A C -0.299 177.038 177.584 -0.412 0.000 1.176 99 A CA 1.074 52.978 52.037 -0.222 0.000 0.632 99 A CB -0.130 18.698 19.000 -0.286 0.000 0.819 99 A HN 0.557 nan 8.150 nan 0.000 0.445 100 Y N -1.563 118.774 120.300 0.061 0.000 2.468 100 Y HA 0.737 5.287 4.550 0.000 0.000 0.342 100 Y C -0.240 175.721 175.900 0.101 0.000 1.021 100 Y CA -0.851 57.291 58.100 0.070 0.000 1.079 100 Y CB 1.610 40.063 38.460 -0.013 0.000 1.226 100 Y HN 0.188 nan 8.280 nan 0.000 0.460 101 I N 2.624 123.386 120.570 0.320 0.000 2.918 101 I HA 0.684 4.854 4.170 0.000 0.000 0.301 101 I C -1.816 174.394 176.117 0.155 0.000 1.312 101 I CA -0.976 60.446 61.300 0.203 0.000 1.007 101 I CB 2.241 40.258 38.000 0.030 0.000 1.281 101 I HN 0.826 nan 8.210 nan 0.000 0.440 102 R N 4.630 125.094 120.500 -0.061 0.000 2.643 102 R HA 0.680 5.020 4.340 0.000 0.000 0.269 102 R C -1.920 174.236 176.300 -0.240 0.000 1.037 102 R CA -0.649 55.229 56.100 -0.370 0.000 0.894 102 R CB 1.231 30.856 30.300 -1.125 0.000 1.238 102 R HN 0.775 nan 8.270 nan 0.000 0.459 103 N N -0.245 118.376 118.700 -0.132 0.000 3.533 103 N HA 0.359 5.099 4.740 0.000 0.000 0.229 103 N C -1.308 174.090 175.510 -0.187 0.000 1.418 103 N CA -0.584 52.355 53.050 -0.185 0.000 0.880 103 N CB 1.086 39.396 38.487 -0.295 0.000 1.415 103 N HN 0.823 nan 8.380 nan 0.000 0.491 104 G N -1.035 107.590 108.800 -0.292 0.000 2.938 104 G HA2 0.740 4.700 3.960 0.000 0.000 0.258 104 G HA3 0.740 4.700 3.960 0.000 0.000 0.258 104 G C -1.794 172.740 174.900 -0.609 0.000 1.356 104 G CA -0.879 44.061 45.100 -0.267 0.000 1.052 104 G HN 0.508 nan 8.290 nan 0.000 0.550 105 W N -1.182 120.060 121.300 -0.096 0.000 3.129 105 W HA 0.453 5.113 4.660 0.000 0.000 0.333 105 W C -1.475 174.958 176.519 -0.145 0.000 1.141 105 W CA -0.597 56.654 57.345 -0.157 0.000 1.224 105 W CB 2.453 31.772 29.460 -0.234 0.000 1.393 105 W HN 0.383 nan 8.180 nan 0.000 0.499 106 D N 2.234 122.719 120.400 0.141 0.000 2.441 106 D HA 0.476 5.116 4.640 0.000 0.000 0.231 106 D C -1.336 175.028 176.300 0.106 0.000 1.073 106 D CA -0.263 53.822 54.000 0.141 0.000 0.850 106 D CB 1.408 42.316 40.800 0.181 0.000 1.062 106 D HN 0.081 nan 8.370 nan 0.000 0.524 107 V N 4.418 124.336 119.914 0.006 0.000 2.417 107 V HA 0.404 4.524 4.120 0.000 0.000 0.291 107 V C 0.041 175.975 176.094 -0.267 0.000 1.024 107 V CA -0.704 61.523 62.300 -0.122 0.000 0.861 107 V CB 1.586 33.318 31.823 -0.152 0.000 0.985 107 V HN 0.455 nan 8.190 nan 0.000 0.436 108 Q N 2.972 122.576 119.800 -0.326 0.000 2.340 108 Q HA 0.732 5.072 4.340 0.000 0.000 0.268 108 Q C -1.452 174.399 176.000 -0.248 0.000 1.031 108 Q CA -0.512 55.060 55.803 -0.386 0.000 0.804 108 Q CB 2.744 31.184 28.738 -0.498 0.000 1.286 108 Q HN 0.608 nan 8.270 nan 0.000 0.448 109 V N 1.729 121.537 119.914 -0.178 0.000 2.656 109 V HA 0.632 4.752 4.120 0.000 0.000 0.307 109 V C -0.535 175.495 176.094 -0.106 0.000 1.051 109 V CA -0.588 61.630 62.300 -0.136 0.000 0.893 109 V CB 2.003 33.753 31.823 -0.121 0.000 0.999 109 V HN 0.882 nan 8.190 nan 0.000 0.426 110 S N 2.621 118.269 115.700 -0.087 0.000 2.570 110 S HA 0.939 5.409 4.470 0.000 0.000 0.286 110 S C -0.704 173.861 174.600 -0.059 0.000 1.099 110 S CA -0.312 57.852 58.200 -0.060 0.000 0.913 110 S CB 2.292 65.460 63.200 -0.054 0.000 1.085 110 S HN 1.613 nan 8.310 nan 0.000 0.480 111 A N 2.146 124.952 122.820 -0.024 0.000 2.522 111 A HA 0.621 4.941 4.320 0.000 0.000 0.285 111 A C -0.008 177.618 177.584 0.069 0.000 1.198 111 A CA -0.716 51.321 52.037 -0.000 0.000 0.742 111 A CB 0.242 19.260 19.000 0.030 0.000 1.176 111 A HN 1.167 nan 8.150 nan 0.000 0.444 112 T N 0.654 115.231 114.554 0.039 0.000 2.855 112 T HA 0.610 4.960 4.350 0.000 0.000 0.290 112 T C 0.298 175.047 174.700 0.081 0.000 0.941 112 T CA 0.308 62.438 62.100 0.051 0.000 1.030 112 T CB 0.633 69.509 68.868 0.013 0.000 0.935 112 T HN 1.201 nan 8.240 nan 0.000 0.564 113 A N 3.337 126.240 122.820 0.138 0.000 2.346 113 A HA 0.904 5.224 4.320 0.000 0.000 0.313 113 A C 0.644 178.308 177.584 0.134 0.000 1.140 113 A CA -0.899 51.256 52.037 0.197 0.000 0.826 113 A CB 1.110 20.318 19.000 0.346 0.000 1.332 113 A HN 0.901 nan 8.150 nan 0.000 0.457 114 T N -1.156 113.472 114.554 0.123 0.000 2.874 114 T HA 0.308 4.658 4.350 0.000 0.000 0.281 114 T C 0.877 175.608 174.700 0.051 0.000 0.994 114 T CA 0.051 62.217 62.100 0.110 0.000 1.015 114 T CB 0.923 69.895 68.868 0.173 0.000 1.028 114 T HN 0.693 nan 8.240 nan 0.000 0.523 115 Q N 0.361 120.148 119.800 -0.022 0.000 2.515 115 Q HA 0.006 4.346 4.340 0.000 0.000 0.212 115 Q C 0.375 176.114 176.000 -0.435 0.000 0.970 115 Q CA 0.982 56.643 55.803 -0.237 0.000 0.941 115 Q CB -0.525 27.995 28.738 -0.363 0.000 0.998 115 Q HN 0.788 nan 8.270 nan 0.000 0.518 116 F N 0.976 120.898 119.950 -0.045 0.000 2.641 116 F HA 0.309 4.836 4.527 0.000 0.000 0.302 116 F C 0.193 175.914 175.800 -0.132 0.000 1.098 116 F CA -0.596 57.361 58.000 -0.071 0.000 1.318 116 F CB 0.286 39.251 39.000 -0.059 0.000 1.035 116 F HN 0.020 nan 8.300 nan 0.000 0.551 117 N N -0.835 117.826 118.700 -0.065 0.000 2.483 117 N HA 0.730 5.470 4.740 0.000 0.000 0.285 117 N C -0.015 175.348 175.510 -0.245 0.000 1.210 117 N CA -0.511 52.367 53.050 -0.288 0.000 0.931 117 N CB 1.447 39.674 38.487 -0.434 0.000 1.220 117 N HN 0.104 nan 8.380 nan 0.000 0.542 118 G N -1.763 106.823 108.800 -0.356 0.000 2.694 118 G HA2 0.761 4.721 3.960 0.000 0.000 0.290 118 G HA3 0.761 4.721 3.960 0.000 0.000 0.290 118 G C -0.737 174.109 174.900 -0.091 0.000 1.386 118 G CA -0.274 44.736 45.100 -0.151 0.000 0.872 118 G HN 0.798 nan 8.290 nan 0.000 0.475 119 G N -2.152 106.725 108.800 0.128 0.000 2.343 119 G HA2 0.466 4.426 3.960 0.000 0.000 0.562 119 G HA3 0.466 4.426 3.960 0.000 0.000 0.562 119 G C -0.950 174.285 174.900 0.558 0.000 1.269 119 G CA 0.311 45.629 45.100 0.363 0.000 1.011 119 G HN 2.196 nan 8.290 nan 0.000 0.498 120 C N -0.304 119.407 119.300 0.685 0.000 3.146 120 C HA 0.645 5.105 4.460 0.000 0.000 0.405 120 C C -0.740 174.334 174.990 0.140 0.000 1.012 120 C CA -0.659 58.601 59.018 0.403 0.000 1.217 120 C CB 0.092 28.007 27.740 0.291 0.000 1.599 120 C HN 0.900 nan 8.230 nan 0.000 0.567 121 L N 4.759 125.898 121.223 -0.139 0.000 2.325 121 L HA 0.693 5.033 4.340 0.000 0.000 0.278 121 L C -0.405 176.410 176.870 -0.092 0.000 1.023 121 L CA -0.749 53.920 54.840 -0.285 0.000 0.811 121 L CB 1.668 43.377 42.059 -0.584 0.000 1.249 121 L HN 0.618 nan 8.230 nan 0.000 0.431 122 L N 3.861 125.014 121.223 -0.116 0.000 2.296 122 L HA 0.619 4.959 4.340 0.000 0.000 0.286 122 L C -0.759 175.990 176.870 -0.202 0.000 1.023 122 L CA -0.247 54.457 54.840 -0.227 0.000 0.812 122 L CB 1.755 43.703 42.059 -0.185 0.000 1.223 122 L HN 0.347 nan 8.230 nan 0.000 0.421 123 V N 5.669 125.448 119.914 -0.225 0.000 2.448 123 V HA 0.985 5.105 4.120 0.000 0.000 0.295 123 V C -0.520 175.522 176.094 -0.088 0.000 1.025 123 V CA 0.425 62.644 62.300 -0.135 0.000 0.859 123 V CB 1.003 32.756 31.823 -0.117 0.000 0.988 123 V HN 1.202 nan 8.190 nan 0.000 0.431 124 A N 7.678 130.471 122.820 -0.044 0.000 2.539 124 A HA 0.903 5.223 4.320 0.000 0.000 0.296 124 A C -0.961 176.637 177.584 0.023 0.000 1.073 124 A CA -0.853 51.204 52.037 0.033 0.000 0.700 124 A CB 2.200 21.253 19.000 0.087 0.000 1.296 124 A HN 0.775 nan 8.150 nan 0.000 0.405 125 M N 2.474 122.121 119.600 0.080 0.000 2.072 125 M HA 0.387 4.867 4.480 0.000 0.000 0.331 125 M C -0.976 175.533 176.300 0.347 0.000 1.004 125 M CA -0.391 54.987 55.300 0.129 0.000 0.952 125 M CB 0.809 33.355 32.600 -0.089 0.000 1.511 125 M HN 0.391 nan 8.290 nan 0.000 0.422 126 V N 6.582 126.594 119.914 0.163 0.000 2.459 126 V HA 0.543 4.663 4.120 0.000 0.000 0.295 126 V C -2.115 173.907 176.094 -0.121 0.000 1.029 126 V CA -1.455 60.709 62.300 -0.228 0.000 0.874 126 V CB 1.924 33.380 31.823 -0.613 0.000 0.985 126 V HN 0.601 nan 8.190 nan 0.000 0.438 127 P HA 0.273 nan 4.420 nan 0.000 0.286 127 P C -0.399 176.714 177.300 -0.312 0.000 1.261 127 P CA -0.060 62.730 63.100 -0.517 0.000 0.821 127 P CB 0.874 32.148 31.700 -0.710 0.000 1.013 128 E N -0.216 119.828 120.200 -0.261 0.000 2.199 128 E HA -0.220 4.130 4.350 0.000 0.000 0.208 128 E C -0.180 176.349 176.600 -0.118 0.000 1.310 128 E CA 0.456 56.776 56.400 -0.135 0.000 0.709 128 E CB -1.842 27.809 29.700 -0.082 0.000 1.127 128 E HN 0.381 nan 8.360 nan 0.000 0.354 129 L N 0.174 121.316 121.223 -0.135 0.000 2.375 129 L HA 0.125 4.465 4.340 0.000 0.000 0.276 129 L C 1.227 178.049 176.870 -0.080 0.000 1.162 129 L CA -0.008 54.758 54.840 -0.123 0.000 0.991 129 L CB 0.351 42.318 42.059 -0.153 0.000 1.315 129 L HN 0.369 nan 8.230 nan 0.000 0.431 130 C N 3.274 122.540 119.300 -0.055 0.000 2.500 130 C HA 0.143 4.603 4.460 0.000 0.000 0.279 130 C C 1.172 176.138 174.990 -0.040 0.000 1.288 130 C CA 0.205 59.201 59.018 -0.037 0.000 1.710 130 C CB -0.400 27.328 27.740 -0.019 0.000 2.052 130 C HN 0.852 nan 8.230 nan 0.000 0.488 131 K N -0.656 119.721 120.400 -0.039 0.000 2.536 131 K HA 0.575 4.895 4.320 0.000 0.000 0.269 131 K C -2.136 174.443 176.600 -0.034 0.000 0.965 131 K CA -0.594 55.671 56.287 -0.038 0.000 0.860 131 K CB 1.528 34.013 32.500 -0.026 0.000 1.423 131 K HN 0.046 nan 8.250 nan 0.000 0.438 132 L N 2.634 123.835 121.223 -0.037 0.000 2.439 132 L HA 0.425 4.765 4.340 0.000 0.000 0.270 132 L C -1.403 175.457 176.870 -0.016 0.000 0.972 132 L CA -0.259 54.567 54.840 -0.023 0.000 0.836 132 L CB 1.615 43.646 42.059 -0.047 0.000 1.255 132 L HN 0.622 nan 8.230 nan 0.000 0.404 133 D N 2.228 122.635 120.400 0.011 0.000 2.411 133 D HA 0.203 4.843 4.640 0.000 0.000 0.251 133 D C 0.418 176.735 176.300 0.028 0.000 1.201 133 D CA -0.246 53.764 54.000 0.017 0.000 0.996 133 D CB 0.823 41.644 40.800 0.035 0.000 1.101 133 D HN 0.518 nan 8.370 nan 0.000 0.504 134 D N -0.182 120.241 120.400 0.038 0.000 2.234 134 D HA -0.064 4.576 4.640 0.000 0.000 0.205 134 D C 1.809 178.221 176.300 0.186 0.000 0.962 134 D CA 0.573 54.612 54.000 0.065 0.000 0.855 134 D CB 0.270 41.103 40.800 0.056 0.000 0.951 134 D HN 0.231 nan 8.370 nan 0.000 0.500 135 R N 1.088 121.688 120.500 0.166 0.000 2.090 135 R HA -0.031 4.309 4.340 0.000 0.000 0.228 135 R C 1.960 178.406 176.300 0.244 0.000 1.110 135 R CA 0.550 56.770 56.100 0.201 0.000 0.973 135 R CB -0.418 29.923 30.300 0.070 0.000 0.869 135 R HN 0.375 nan 8.270 nan 0.000 0.440 136 E N 1.157 121.453 120.200 0.159 0.000 2.267 136 E HA -0.170 4.180 4.350 0.000 0.000 0.197 136 E C 1.728 178.438 176.600 0.183 0.000 0.998 136 E CA 0.945 57.438 56.400 0.154 0.000 0.830 136 E CB -0.030 29.740 29.700 0.117 0.000 0.751 136 E HN 0.365 nan 8.360 nan 0.000 0.491 137 K N 0.018 120.524 120.400 0.177 0.000 2.209 137 K HA -0.145 4.175 4.320 0.000 0.000 0.204 137 K C 1.577 178.272 176.600 0.158 0.000 1.048 137 K CA 1.036 57.386 56.287 0.105 0.000 0.940 137 K CB -0.134 32.347 32.500 -0.031 0.000 0.729 137 K HN 0.259 nan 8.250 nan 0.000 0.451 138 Y N 1.183 121.576 120.300 0.154 0.000 2.574 138 Y HA -0.096 4.454 4.550 0.000 0.000 0.294 138 Y C 1.431 177.382 175.900 0.085 0.000 1.142 138 Y CA 0.760 58.949 58.100 0.147 0.000 1.314 138 Y CB 0.197 38.727 38.460 0.116 0.000 0.991 138 Y HN 0.100 nan 8.280 nan 0.000 0.555 139 Q N -0.500 119.430 119.800 0.216 0.000 2.157 139 Q HA 0.166 4.506 4.340 0.000 0.000 0.229 139 Q C 1.368 177.412 176.000 0.073 0.000 0.827 139 Q CA -0.117 55.754 55.803 0.113 0.000 1.055 139 Q CB 0.386 29.176 28.738 0.087 0.000 1.157 139 Q HN 0.524 nan 8.270 nan 0.000 0.482 140 L N 0.713 122.002 121.223 0.109 0.000 2.450 140 L HA -0.121 4.219 4.340 0.000 0.000 0.224 140 L C 2.076 178.977 176.870 0.052 0.000 1.149 140 L CA 1.414 56.363 54.840 0.183 0.000 0.816 140 L CB -0.405 41.717 42.059 0.105 0.000 0.932 140 L HN 0.402 nan 8.230 nan 0.000 0.449 141 T N -3.455 111.027 114.554 -0.120 0.000 3.072 141 T HA -0.067 4.283 4.350 0.000 0.000 0.266 141 T C 1.634 176.289 174.700 -0.076 0.000 1.127 141 T CA 0.405 62.321 62.100 -0.306 0.000 1.107 141 T CB -0.222 68.518 68.868 -0.213 0.000 0.910 141 T HN 0.286 nan 8.240 nan 0.000 0.513 142 L N -0.664 120.451 121.223 -0.179 0.000 2.552 142 L HA 0.300 4.640 4.340 0.000 0.000 0.227 142 L C 0.186 176.835 176.870 -0.369 0.000 1.146 142 L CA 0.249 54.922 54.840 -0.279 0.000 0.858 142 L CB -0.325 41.459 42.059 -0.459 0.000 0.969 142 L HN 0.249 nan 8.230 nan 0.000 0.451 143 F N -0.489 119.550 119.950 0.149 0.000 2.432 143 F HA 0.389 4.916 4.527 0.000 0.000 0.329 143 F C -1.915 173.976 175.800 0.152 0.000 1.076 143 F CA -2.957 55.136 58.000 0.156 0.000 1.018 143 F CB 0.208 39.304 39.000 0.160 0.000 1.201 143 F HN -0.346 nan 8.300 nan 0.000 0.489 144 P HA 0.038 nan 4.420 nan 0.000 0.262 144 P C -0.978 176.387 177.300 0.109 0.000 1.182 144 P CA 0.695 63.797 63.100 0.004 0.000 0.761 144 P CB 0.188 31.816 31.700 -0.121 0.000 0.795 145 H N 0.944 119.976 119.070 -0.063 0.000 2.918 145 H HA 0.576 5.132 4.556 0.000 0.000 0.303 145 H C -1.373 173.857 175.328 -0.164 0.000 1.380 145 H CA -0.848 55.123 56.048 -0.129 0.000 1.134 145 H CB 1.180 30.836 29.762 -0.178 0.000 1.842 145 H HN 0.374 nan 8.280 nan 0.000 0.533 146 Q N -0.327 119.369 119.800 -0.174 0.000 2.685 146 Q HA 0.443 4.783 4.340 0.000 0.000 0.301 146 Q C -1.755 174.024 176.000 -0.368 0.000 0.924 146 Q CA -0.774 54.928 55.803 -0.168 0.000 0.755 146 Q CB 3.128 31.828 28.738 -0.063 0.000 1.470 146 Q HN 0.374 nan 8.270 nan 0.000 0.434 147 F N 0.632 120.626 119.950 0.073 0.000 2.546 147 F HA 0.536 5.063 4.527 0.000 0.000 0.320 147 F C -0.482 175.334 175.800 0.027 0.000 1.076 147 F CA -0.683 57.351 58.000 0.056 0.000 0.928 147 F CB 1.212 40.254 39.000 0.071 0.000 1.189 147 F HN 0.183 nan 8.300 nan 0.000 0.465 148 L N 2.835 124.157 121.223 0.165 0.000 2.295 148 L HA 0.398 4.738 4.340 0.000 0.000 0.281 148 L C -0.632 176.359 176.870 0.202 0.000 1.018 148 L CA -0.217 54.693 54.840 0.117 0.000 0.841 148 L CB 1.001 43.057 42.059 -0.006 0.000 1.218 148 L HN 0.663 nan 8.230 nan 0.000 0.424 149 N N 4.287 123.112 118.700 0.209 0.000 2.531 149 N HA 0.291 5.031 4.740 0.000 0.000 0.268 149 N C -2.152 173.461 175.510 0.173 0.000 1.023 149 N CA -1.632 51.545 53.050 0.213 0.000 0.896 149 N CB 2.231 40.803 38.487 0.142 0.000 1.233 149 N HN 0.161 nan 8.380 nan 0.000 0.512 150 P HA -0.270 nan 4.420 nan 0.000 0.220 150 P C 0.972 178.297 177.300 0.042 0.000 1.155 150 P CA 1.771 64.956 63.100 0.143 0.000 0.880 150 P CB 0.123 31.908 31.700 0.142 0.000 0.790 151 R N -1.822 118.684 120.500 0.011 0.000 2.152 151 R HA -0.044 4.296 4.340 0.000 0.000 0.232 151 R C 1.390 177.671 176.300 -0.032 0.000 1.117 151 R CA 1.958 58.028 56.100 -0.050 0.000 0.981 151 R CB -1.516 28.751 30.300 -0.054 0.000 0.870 151 R HN 0.153 nan 8.270 nan 0.000 0.451 152 T N -0.525 114.034 114.554 0.009 0.000 3.085 152 T HA 0.087 4.437 4.350 0.000 0.000 0.241 152 T C 0.082 174.799 174.700 0.028 0.000 0.988 152 T CA 0.561 62.669 62.100 0.014 0.000 1.117 152 T CB 0.005 68.886 68.868 0.022 0.000 0.978 152 T HN 0.604 nan 8.240 nan 0.000 0.454 153 N N 0.072 118.805 118.700 0.054 0.000 2.591 153 N HA 0.396 5.136 4.740 0.000 0.000 0.263 153 N C 0.019 175.570 175.510 0.068 0.000 1.308 153 N CA -0.410 52.672 53.050 0.052 0.000 0.837 153 N CB 1.584 40.104 38.487 0.055 0.000 1.548 153 N HN 0.016 nan 8.380 nan 0.000 0.493 154 T N -3.472 111.111 114.554 0.048 0.000 3.040 154 T HA 0.264 4.614 4.350 0.000 0.000 0.266 154 T C -0.221 174.490 174.700 0.018 0.000 1.005 154 T CA 0.159 62.288 62.100 0.048 0.000 0.906 154 T CB -0.115 68.775 68.868 0.037 0.000 1.082 154 T HN 0.499 nan 8.240 nan 0.000 0.531 155 T N 2.081 116.644 114.554 0.015 0.000 2.876 155 T HA 0.799 5.149 4.350 0.000 0.000 0.289 155 T C -0.820 173.885 174.700 0.009 0.000 1.014 155 T CA -0.584 61.513 62.100 -0.005 0.000 0.986 155 T CB 1.741 70.604 68.868 -0.009 0.000 1.021 155 T HN 0.479 nan 8.240 nan 0.000 0.458 156 A N 2.100 124.911 122.820 -0.015 0.000 2.380 156 A HA 0.800 5.120 4.320 0.000 0.000 0.315 156 A C -1.313 176.279 177.584 0.013 0.000 1.101 156 A CA -0.570 51.465 52.037 -0.004 0.000 0.771 156 A CB 1.261 20.236 19.000 -0.041 0.000 1.287 156 A HN 0.826 nan 8.150 nan 0.000 0.436 157 H N 1.436 120.451 119.070 -0.091 0.000 3.149 157 H HA 0.524 5.080 4.556 0.000 0.000 0.334 157 H C -1.881 173.353 175.328 -0.156 0.000 1.000 157 H CA -0.567 55.418 56.048 -0.104 0.000 1.415 157 H CB 0.736 30.447 29.762 -0.085 0.000 1.819 157 H HN 0.575 nan 8.280 nan 0.000 0.486 158 I N 3.576 124.217 120.570 0.119 0.000 2.545 158 I HA 0.298 4.468 4.170 0.000 0.000 0.292 158 I C -0.337 175.761 176.117 -0.032 0.000 1.040 158 I CA -0.743 60.526 61.300 -0.052 0.000 1.068 158 I CB 2.686 40.620 38.000 -0.110 0.000 1.251 158 I HN 0.367 nan 8.210 nan 0.000 0.424 159 Q N 5.528 125.243 119.800 -0.142 0.000 2.325 159 Q HA 0.660 5.000 4.340 0.000 0.000 0.270 159 Q C -1.472 174.500 176.000 -0.048 0.000 1.020 159 Q CA -0.651 55.115 55.803 -0.061 0.000 0.785 159 Q CB 2.609 31.308 28.738 -0.064 0.000 1.259 159 Q HN 0.628 nan 8.270 nan 0.000 0.452 160 V N 1.386 121.247 119.914 -0.089 0.000 2.914 160 V HA 0.816 4.936 4.120 0.000 0.000 0.314 160 V C -2.758 173.369 176.094 0.055 0.000 1.084 160 V CA -2.206 60.036 62.300 -0.097 0.000 0.963 160 V CB 1.720 33.157 31.823 -0.644 0.000 1.025 160 V HN 0.703 nan 8.190 nan 0.000 0.432 161 P HA 0.286 nan 4.420 nan 0.000 0.280 161 P C -1.258 176.319 177.300 0.461 0.000 1.272 161 P CA -0.466 62.820 63.100 0.311 0.000 0.819 161 P CB 0.989 32.883 31.700 0.324 0.000 1.122 162 Y N 1.053 121.507 120.300 0.258 0.000 2.480 162 Y HA 0.368 4.918 4.550 0.000 0.000 0.338 162 Y C -0.717 175.360 175.900 0.296 0.000 1.220 162 Y CA 0.429 58.693 58.100 0.274 0.000 1.430 162 Y CB 0.251 38.788 38.460 0.128 0.000 1.311 162 Y HN 0.222 nan 8.280 nan 0.000 0.575 163 L N 3.917 124.811 121.223 -0.548 0.000 2.424 163 L HA 0.888 5.229 4.340 0.000 0.000 0.258 163 L C -0.488 175.982 176.870 -0.667 0.000 0.995 163 L CA 0.034 54.628 54.840 -0.411 0.000 0.821 163 L CB 2.501 44.358 42.059 -0.336 0.000 1.383 163 L HN 0.907 nan 8.230 nan 0.000 0.410 164 G N 0.439 109.057 108.800 -0.303 0.000 2.352 164 G HA2 0.328 4.288 3.960 0.000 0.000 0.305 164 G HA3 0.328 4.288 3.960 0.000 0.000 0.305 164 G C 0.035 174.909 174.900 -0.044 0.000 1.537 164 G CA -0.159 44.846 45.100 -0.158 0.000 0.959 164 G HN 1.176 nan 8.290 nan 0.000 0.668 165 V N -2.720 117.167 119.914 -0.045 0.000 2.970 165 V HA 0.209 4.329 4.120 0.000 0.000 0.260 165 V C 0.266 176.376 176.094 0.027 0.000 1.100 165 V CA 1.650 63.936 62.300 -0.023 0.000 1.122 165 V CB -0.445 31.349 31.823 -0.048 0.000 0.721 165 V HN 0.521 nan 8.190 nan 0.000 0.483 166 D N -0.188 120.257 120.400 0.075 0.000 2.342 166 D HA 0.414 5.054 4.640 0.000 0.000 0.243 166 D C 0.634 177.088 176.300 0.257 0.000 1.019 166 D CA -0.605 53.477 54.000 0.137 0.000 0.864 166 D CB 2.332 43.216 40.800 0.139 0.000 1.315 166 D HN -0.085 nan 8.370 nan 0.000 0.468 167 R N 0.047 120.672 120.500 0.209 0.000 2.152 167 R HA -0.061 4.279 4.340 0.000 0.000 0.232 167 R C -0.024 176.281 176.300 0.008 0.000 1.117 167 R CA 1.530 57.739 56.100 0.182 0.000 0.981 167 R CB -0.014 30.390 30.300 0.174 0.000 0.870 167 R HN 0.461 nan 8.270 nan 0.000 0.451 168 H N -1.893 117.268 119.070 0.150 0.000 2.985 168 H HA 0.374 4.930 4.556 0.000 0.000 0.360 168 H C -1.295 174.222 175.328 0.316 0.000 1.221 168 H CA -0.935 55.205 56.048 0.153 0.000 1.121 168 H CB 1.642 31.474 29.762 0.116 0.000 1.854 168 H HN -0.117 nan 8.280 nan 0.000 0.551 169 D N 0.481 121.169 120.400 0.480 0.000 2.269 169 D HA 0.105 4.745 4.640 0.000 0.000 0.244 169 D C -0.609 175.897 176.300 0.344 0.000 0.992 169 D CA -0.522 53.725 54.000 0.412 0.000 0.894 169 D CB 2.044 43.090 40.800 0.411 0.000 1.248 169 D HN 0.391 nan 8.370 nan 0.000 0.468 170 Q N 0.977 120.895 119.800 0.197 0.000 2.681 170 Q HA 0.360 4.700 4.340 0.000 0.000 0.222 170 Q C -0.022 175.947 176.000 -0.050 0.000 1.258 170 Q CA -0.445 55.291 55.803 -0.113 0.000 1.014 170 Q CB 0.023 28.672 28.738 -0.148 0.000 1.384 170 Q HN 0.736 nan 8.270 nan 0.000 0.570 171 G N 3.959 112.743 108.800 -0.027 0.000 2.193 171 G HA2 -0.310 3.650 3.960 0.000 0.000 0.232 171 G HA3 -0.310 3.650 3.960 0.000 0.000 0.232 171 G C 0.222 175.155 174.900 0.056 0.000 0.628 171 G CA 0.543 45.646 45.100 0.006 0.000 1.056 171 G HN 0.842 nan 8.290 nan 0.000 0.328 172 T N 0.708 115.333 114.554 0.117 0.000 0.586 172 T HA -0.357 3.993 4.350 0.000 0.000 0.774 172 T C 1.576 176.352 174.700 0.127 0.000 0.992 172 T CA 1.752 63.929 62.100 0.130 0.000 4.077 172 T CB -0.721 68.204 68.868 0.095 0.000 2.303 172 T HN 1.937 nan 8.240 nan 0.000 0.398 173 R N 0.229 120.788 120.500 0.098 0.000 1.242 173 R HA -0.210 4.130 4.340 0.000 0.000 0.031 173 R C 0.580 176.960 176.300 0.132 0.000 0.958 173 R CA 2.214 58.371 56.100 0.096 0.000 1.982 173 R CB -1.954 28.402 30.300 0.095 0.000 0.179 173 R HN 0.987 nan 8.270 nan 0.000 0.729 174 H N 3.631 122.745 119.070 0.074 0.000 2.723 174 H HA 0.163 4.719 4.556 0.000 0.000 0.294 174 H C -0.375 175.014 175.328 0.102 0.000 1.079 174 H CA -0.091 56.001 56.048 0.073 0.000 1.411 174 H CB 0.555 30.365 29.762 0.080 0.000 1.439 174 H HN -0.025 nan 8.280 nan 0.000 0.474 175 K N 5.240 125.410 120.400 -0.384 0.000 2.356 175 K HA 0.190 4.510 4.320 0.000 0.000 0.243 175 K C 0.762 177.087 176.600 -0.459 0.000 1.072 175 K CA -0.233 55.893 56.287 -0.268 0.000 1.014 175 K CB 1.240 33.682 32.500 -0.097 0.000 1.523 175 K HN 0.665 nan 8.250 nan 0.000 0.455 176 A N 2.054 124.543 122.820 -0.551 0.000 1.978 176 A HA -0.106 4.214 4.320 0.000 0.000 0.220 176 A C 0.053 177.443 177.584 -0.324 0.000 1.170 176 A CA 0.971 52.745 52.037 -0.437 0.000 0.636 176 A CB -0.128 18.708 19.000 -0.274 0.000 0.810 176 A HN 0.647 nan 8.150 nan 0.000 0.448 177 W N -2.017 119.265 121.300 -0.031 0.000 2.736 177 W HA 0.557 5.217 4.660 0.000 0.000 0.335 177 W C -0.834 175.623 176.519 -0.103 0.000 1.059 177 W CA -0.469 56.865 57.345 -0.018 0.000 1.226 177 W CB 1.873 31.393 29.460 0.100 0.000 1.416 177 W HN -0.188 nan 8.180 nan 0.000 0.505 178 T N 3.744 118.403 114.554 0.175 0.000 2.937 178 T HA 0.285 4.635 4.350 0.000 0.000 0.297 178 T C -1.238 173.460 174.700 -0.004 0.000 0.991 178 T CA -0.675 61.432 62.100 0.012 0.000 0.990 178 T CB 1.004 69.843 68.868 -0.048 0.000 0.991 178 T HN 0.265 nan 8.240 nan 0.000 0.440 179 L N 5.146 126.326 121.223 -0.072 0.000 2.367 179 L HA 0.728 5.069 4.340 0.000 0.000 0.275 179 L C -0.308 176.517 176.870 -0.074 0.000 1.129 179 L CA -0.220 54.567 54.840 -0.088 0.000 0.839 179 L CB 0.666 42.641 42.059 -0.140 0.000 1.133 179 L HN 0.514 nan 8.230 nan 0.000 0.453 180 V N 6.312 126.186 119.914 -0.066 0.000 2.531 180 V HA 0.731 4.851 4.120 0.000 0.000 0.301 180 V C -1.233 174.823 176.094 -0.063 0.000 1.034 180 V CA -0.407 61.851 62.300 -0.070 0.000 0.865 180 V CB 2.036 33.805 31.823 -0.089 0.000 0.995 180 V HN 0.575 nan 8.190 nan 0.000 0.424 181 V N 7.834 127.722 119.914 -0.043 0.000 2.444 181 V HA 0.615 4.735 4.120 0.000 0.000 0.294 181 V C -0.076 175.983 176.094 -0.060 0.000 1.022 181 V CA -0.357 61.927 62.300 -0.026 0.000 0.850 181 V CB 1.492 33.371 31.823 0.094 0.000 0.992 181 V HN 1.043 nan 8.190 nan 0.000 0.426 182 M N 4.868 124.410 119.600 -0.096 0.000 2.446 182 M HA 0.644 5.124 4.480 0.000 0.000 0.294 182 M C -1.470 174.769 176.300 -0.102 0.000 1.158 182 M CA -0.603 54.622 55.300 -0.124 0.000 0.899 182 M CB 2.249 34.762 32.600 -0.145 0.000 1.687 182 M HN 0.384 nan 8.290 nan 0.000 0.455 183 V N 5.931 125.798 119.914 -0.079 0.000 2.521 183 V HA 0.061 4.181 4.120 0.000 0.000 0.286 183 V C 0.852 177.041 176.094 0.157 0.000 1.034 183 V CA 0.243 62.559 62.300 0.026 0.000 1.045 183 V CB 0.778 32.690 31.823 0.149 0.000 0.974 183 V HN 0.929 nan 8.190 nan 0.000 0.480 184 L N 3.985 125.346 121.223 0.231 0.000 2.265 184 L HA 0.407 4.747 4.340 0.000 0.000 0.195 184 L C 1.118 178.187 176.870 0.331 0.000 1.083 184 L CA 0.851 55.897 54.840 0.344 0.000 0.798 184 L CB -0.002 42.208 42.059 0.251 0.000 0.989 184 L HN 0.707 nan 8.230 nan 0.000 0.472 185 A N -0.178 122.823 122.820 0.302 0.000 2.342 185 A HA 0.660 4.980 4.320 0.000 0.000 0.323 185 A C -2.547 175.281 177.584 0.407 0.000 1.125 185 A CA -1.539 50.666 52.037 0.279 0.000 0.785 185 A CB 0.766 19.895 19.000 0.215 0.000 1.221 185 A HN -0.103 nan 8.150 nan 0.000 0.463 186 P HA 0.151 nan 4.420 nan 0.000 0.271 186 P C -0.791 176.685 177.300 0.293 0.000 1.218 186 P CA 0.009 63.330 63.100 0.369 0.000 0.780 186 P CB 0.204 32.044 31.700 0.232 0.000 0.901 187 Y N 2.259 122.546 120.300 -0.022 0.000 2.497 187 Y HA 0.300 4.850 4.550 0.000 0.000 0.334 187 Y C 0.652 176.400 175.900 -0.254 0.000 1.199 187 Y CA 0.787 58.578 58.100 -0.515 0.000 1.425 187 Y CB 0.223 37.995 38.460 -1.146 0.000 1.291 187 Y HN 0.412 nan 8.280 nan 0.000 0.562 188 T N 2.829 117.023 114.554 -0.601 0.000 2.906 188 T HA 0.362 4.712 4.350 0.000 0.000 0.295 188 T C -0.764 173.604 174.700 -0.553 0.000 1.061 188 T CA -1.062 60.794 62.100 -0.407 0.000 1.000 188 T CB 1.329 70.064 68.868 -0.221 0.000 1.103 188 T HN 0.801 nan 8.240 nan 0.000 0.486 189 N N 0.824 119.341 118.700 -0.305 0.000 2.687 189 N HA 0.144 4.884 4.740 0.000 0.000 0.275 189 N C -0.639 174.799 175.510 -0.120 0.000 1.789 189 N CA -0.404 52.506 53.050 -0.232 0.000 0.806 189 N CB 0.570 38.947 38.487 -0.183 0.000 1.256 189 N HN 0.552 nan 8.380 nan 0.000 0.500 190 D N 0.276 120.615 120.400 -0.101 0.000 2.339 190 D HA 0.025 4.665 4.640 0.000 0.000 0.217 190 D C 0.427 176.705 176.300 -0.037 0.000 1.050 190 D CA 0.500 54.465 54.000 -0.057 0.000 0.856 190 D CB 0.589 41.361 40.800 -0.046 0.000 0.922 190 D HN 0.461 nan 8.370 nan 0.000 0.518 191 Q N 0.031 119.813 119.800 -0.030 0.000 2.186 191 Q HA 0.176 4.516 4.340 0.000 0.000 0.241 191 Q C 0.575 176.532 176.000 -0.072 0.000 0.849 191 Q CA -0.134 55.660 55.803 -0.016 0.000 1.053 191 Q CB 0.818 29.602 28.738 0.076 0.000 1.146 191 Q HN 0.029 nan 8.270 nan 0.000 0.475 192 T N 0.068 114.580 114.554 -0.070 0.000 12.481 192 T HA -0.218 4.132 4.350 0.000 0.000 0.418 192 T C 1.150 175.787 174.700 -0.104 0.000 1.450 192 T CA 2.007 64.056 62.100 -0.084 0.000 2.393 192 T CB -1.058 67.754 68.868 -0.094 0.000 2.837 192 T HN 0.377 nan 8.240 nan 0.000 0.792 193 I N 2.279 122.749 120.570 -0.166 0.000 3.684 193 I HA 0.303 4.473 4.170 0.000 0.000 0.304 193 I C 1.857 177.926 176.117 -0.080 0.000 1.278 193 I CA 0.576 61.769 61.300 -0.179 0.000 1.272 193 I CB -2.053 35.727 38.000 -0.366 0.000 1.029 193 I HN 0.448 nan 8.210 nan 0.000 0.458 194 G N 1.305 110.087 108.800 -0.031 0.000 2.570 194 G HA2 0.308 4.268 3.960 0.000 0.000 0.276 194 G HA3 0.308 4.268 3.960 0.000 0.000 0.276 194 G C 0.128 175.031 174.900 0.006 0.000 1.346 194 G CA 0.062 45.170 45.100 0.014 0.000 1.034 194 G HN 0.439 nan 8.290 nan 0.000 0.512 195 S N -2.578 113.144 115.700 0.037 0.000 2.681 195 S HA 0.488 4.958 4.470 0.000 0.000 0.299 195 S C 1.030 175.699 174.600 0.116 0.000 1.113 195 S CA 0.274 58.519 58.200 0.075 0.000 1.013 195 S CB 1.654 64.919 63.200 0.108 0.000 1.076 195 S HN 0.912 nan 8.310 nan 0.000 0.534 196 T N -2.213 112.406 114.554 0.108 0.000 3.100 196 T HA 0.257 4.607 4.350 0.000 0.000 0.253 196 T C 0.272 175.080 174.700 0.181 0.000 1.118 196 T CA 0.136 62.310 62.100 0.124 0.000 1.058 196 T CB -0.823 68.079 68.868 0.057 0.000 0.953 196 T HN 0.942 nan 8.240 nan 0.000 0.515 197 K N -0.494 119.982 120.400 0.127 0.000 2.607 197 K HA 0.724 5.044 4.320 0.000 0.000 0.287 197 K C -2.110 174.347 176.600 -0.239 0.000 0.996 197 K CA -1.297 54.893 56.287 -0.160 0.000 0.876 197 K CB 1.363 33.804 32.500 -0.099 0.000 1.496 197 K HN -0.014 nan 8.250 nan 0.000 0.415 198 A N 1.486 124.042 122.820 -0.440 0.000 2.353 198 A HA 0.415 4.735 4.320 0.000 0.000 0.299 198 A C -1.073 176.396 177.584 -0.192 0.000 1.089 198 A CA -0.741 51.153 52.037 -0.237 0.000 0.736 198 A CB 0.889 19.751 19.000 -0.229 0.000 1.195 198 A HN 0.695 nan 8.150 nan 0.000 0.447 199 E N 0.993 121.123 120.200 -0.116 0.000 2.354 199 E HA 0.359 4.709 4.350 0.000 0.000 0.269 199 E C -0.787 175.702 176.600 -0.186 0.000 1.036 199 E CA -0.241 56.074 56.400 -0.142 0.000 0.876 199 E CB 1.564 31.282 29.700 0.030 0.000 1.009 199 E HN 0.353 nan 8.360 nan 0.000 0.416 200 V N 4.336 123.995 119.914 -0.424 0.000 2.347 200 V HA 0.231 4.351 4.120 0.000 0.000 0.280 200 V C -0.967 174.913 176.094 -0.357 0.000 1.021 200 V CA -0.474 61.564 62.300 -0.437 0.000 0.847 200 V CB 0.174 31.485 31.823 -0.854 0.000 0.990 200 V HN 0.556 nan 8.190 nan 0.000 0.444 201 Y N 2.958 123.136 120.300 -0.204 0.000 2.509 201 Y HA 0.697 5.247 4.550 0.000 0.000 0.341 201 Y C 0.028 175.834 175.900 -0.155 0.000 1.038 201 Y CA -0.623 57.387 58.100 -0.151 0.000 1.089 201 Y CB 2.328 40.703 38.460 -0.141 0.000 1.241 201 Y HN 0.338 nan 8.280 nan 0.000 0.468 202 V N 2.784 122.704 119.914 0.009 0.000 2.604 202 V HA 0.378 4.498 4.120 0.000 0.000 0.305 202 V C -1.070 174.943 176.094 -0.136 0.000 1.043 202 V CA -0.900 61.349 62.300 -0.086 0.000 0.888 202 V CB 1.796 33.562 31.823 -0.094 0.000 0.995 202 V HN 0.705 nan 8.190 nan 0.000 0.429 203 N N 4.435 122.980 118.700 -0.258 0.000 2.531 203 N HA 0.600 5.340 4.740 0.000 0.000 0.268 203 N C -1.285 174.024 175.510 -0.334 0.000 1.023 203 N CA -0.237 52.578 53.050 -0.392 0.000 0.896 203 N CB 0.925 39.052 38.487 -0.600 0.000 1.233 203 N HN 0.598 nan 8.380 nan 0.000 0.512 204 I N 1.232 121.591 120.570 -0.352 0.000 2.740 204 I HA 0.802 4.972 4.170 0.000 0.000 0.303 204 I C -0.439 175.651 176.117 -0.045 0.000 1.044 204 I CA -1.225 59.915 61.300 -0.266 0.000 1.064 204 I CB 2.163 39.752 38.000 -0.685 0.000 1.249 204 I HN 0.516 nan 8.210 nan 0.000 0.433 205 A N 5.402 128.254 122.820 0.054 0.000 2.427 205 A HA 0.804 5.124 4.320 0.000 0.000 0.298 205 A C -2.921 174.638 177.584 -0.041 0.000 1.036 205 A CA -1.512 50.460 52.037 -0.108 0.000 0.701 205 A CB 1.534 20.057 19.000 -0.795 0.000 1.250 205 A HN 0.322 nan 8.150 nan 0.000 0.412 206 P HA 0.426 nan 4.420 nan 0.000 0.279 206 P C -0.128 176.975 177.300 -0.329 0.000 1.239 206 P CA 0.114 63.023 63.100 -0.320 0.000 0.789 206 P CB 1.295 32.701 31.700 -0.489 0.000 0.933 207 T N -1.291 113.064 114.554 -0.331 0.000 2.887 207 T HA 0.440 4.790 4.350 0.000 0.000 0.288 207 T C -0.202 174.396 174.700 -0.170 0.000 1.021 207 T CA -0.950 61.020 62.100 -0.217 0.000 1.000 207 T CB 0.139 68.929 68.868 -0.129 0.000 1.034 207 T HN 0.404 nan 8.240 nan 0.000 0.467 208 N N -0.460 118.164 118.700 -0.128 0.000 2.696 208 N HA -0.135 4.606 4.740 0.000 0.000 0.256 208 N C -0.166 175.218 175.510 -0.211 0.000 1.031 208 N CA 0.793 53.779 53.050 -0.108 0.000 0.730 208 N CB -1.329 37.198 38.487 0.066 0.000 0.894 208 N HN 0.994 nan 8.380 nan 0.000 0.544 209 V N -0.564 119.156 119.914 -0.324 0.000 2.432 209 V HA 0.523 4.644 4.120 0.000 0.000 0.271 209 V C -0.314 175.457 176.094 -0.538 0.000 1.046 209 V CA -0.330 61.788 62.300 -0.304 0.000 0.945 209 V CB 0.305 32.033 31.823 -0.158 0.000 0.992 209 V HN 0.229 nan 8.190 nan 0.000 0.471 210 Y N 4.512 124.604 120.300 -0.348 0.000 2.350 210 Y HA 0.715 5.265 4.550 0.000 0.000 0.338 210 Y C 0.262 176.052 175.900 -0.183 0.000 0.961 210 Y CA -0.554 57.338 58.100 -0.347 0.000 1.100 210 Y CB 2.285 40.362 38.460 -0.638 0.000 1.179 210 Y HN 0.852 nan 8.280 nan 0.000 0.454 211 V N 0.051 119.923 119.914 -0.070 0.000 3.046 211 V HA 1.079 5.199 4.120 0.000 0.000 0.316 211 V C -0.711 175.369 176.094 -0.023 0.000 1.104 211 V CA -0.998 61.242 62.300 -0.100 0.000 1.006 211 V CB 1.632 33.180 31.823 -0.458 0.000 1.058 211 V HN 0.932 nan 8.190 nan 0.000 0.440 212 A N 0.497 123.380 122.820 0.105 0.000 2.610 212 A HA 0.914 5.234 4.320 0.000 0.000 0.291 212 A C 0.208 177.962 177.584 0.282 0.000 1.086 212 A CA -0.267 51.868 52.037 0.164 0.000 0.677 212 A CB 1.010 19.992 19.000 -0.030 0.000 1.278 212 A HN 2.852 nan 8.150 nan 0.000 0.414 213 G N 1.561 110.483 108.800 0.204 0.000 2.689 213 G HA2 0.061 4.021 3.960 0.000 0.000 0.273 213 G HA3 0.061 4.021 3.960 0.000 0.000 0.273 213 G C -0.245 174.677 174.900 0.037 0.000 1.062 213 G CA 0.189 45.385 45.100 0.161 0.000 1.279 213 G HN 1.325 nan 8.290 nan 0.000 0.547 214 E N 1.458 121.613 120.200 -0.075 0.000 2.331 214 E HA 0.572 4.922 4.350 0.000 0.000 0.272 214 E C 0.342 176.843 176.600 -0.167 0.000 1.036 214 E CA -0.333 55.894 56.400 -0.289 0.000 0.864 214 E CB 1.554 31.044 29.700 -0.350 0.000 1.035 214 E HN 0.802 nan 8.360 nan 0.000 0.408 215 K N 1.534 121.820 120.400 -0.191 0.000 2.480 215 K HA 0.583 4.903 4.320 0.000 0.000 0.258 215 K C -2.815 173.717 176.600 -0.113 0.000 0.990 215 K CA -2.100 54.119 56.287 -0.114 0.000 0.857 215 K CB 1.617 34.064 32.500 -0.089 0.000 1.384 215 K HN 0.250 nan 8.250 nan 0.000 0.446 216 P HA 0.091 nan 4.420 nan 0.000 0.276 216 P C -0.370 176.899 177.300 -0.052 0.000 1.230 216 P CA -0.467 62.598 63.100 -0.059 0.000 0.776 216 P CB 1.009 32.684 31.700 -0.041 0.000 0.888 217 V N 3.432 123.318 119.914 -0.046 0.000 2.863 217 V HA 0.300 4.420 4.120 0.000 0.000 0.307 217 V C 0.900 176.980 176.094 -0.024 0.000 1.061 217 V CA -0.409 61.871 62.300 -0.034 0.000 1.024 217 V CB 0.132 31.939 31.823 -0.027 0.000 1.049 217 V HN 0.745 nan 8.190 nan 0.000 0.471 218 K N 1.051 121.440 120.400 -0.018 0.000 1.279 218 K HA -0.209 4.111 4.320 0.000 0.000 0.731 218 K C -0.360 176.231 176.600 -0.014 0.000 1.968 218 K CA 0.818 57.097 56.287 -0.013 0.000 1.135 218 K CB -0.532 31.962 32.500 -0.011 0.000 2.074 218 K HN 0.818 nan 8.250 nan 0.000 0.473 219 Q N 0.000 119.793 119.800 -0.011 0.000 2.315 219 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 219 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 219 Q CB 0.000 28.732 28.738 -0.009 0.000 1.108 219 Q HN 0.000 nan 8.270 nan 0.000 0.481