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 2r8e_1_A DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKL 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.886 176.870 0.027 0.000 1.165 8 L CA 0.000 54.851 54.840 0.019 0.000 0.813 8 L CB 0.000 42.065 42.059 0.010 0.000 0.961 9 A N 1.368 124.203 122.820 0.025 0.000 2.409 9 A HA 0.859 5.182 4.320 0.006 0.000 0.262 9 A C 0.620 178.226 177.584 0.036 0.000 1.113 9 A CA 0.380 52.435 52.037 0.030 0.000 0.790 9 A CB 0.283 19.295 19.000 0.020 0.000 1.046 9 A HN 2.613 nan 8.150 nan 0.000 0.496 10 T N -1.470 113.118 114.554 0.056 0.000 2.901 10 T HA 0.330 4.683 4.350 0.006 0.000 0.293 10 T C 0.895 175.621 174.700 0.043 0.000 1.084 10 T CA -0.054 62.091 62.100 0.076 0.000 1.008 10 T CB 0.699 69.657 68.868 0.150 0.000 1.170 10 T HN 1.432 nan 8.240 nan 0.000 0.509 11 C N 0.293 119.576 119.300 -0.028 0.000 2.466 11 C HA 0.207 4.670 4.460 0.006 0.000 0.283 11 C C 1.388 176.179 174.990 -0.331 0.000 1.472 11 C CA -0.152 58.748 59.018 -0.197 0.000 1.765 11 C CB -2.432 25.131 27.740 -0.295 0.000 1.724 11 C HN 0.816 nan 8.230 nan 0.000 0.560 12 Y N 1.745 122.080 120.300 0.059 0.000 2.467 12 Y HA 0.487 5.037 4.550 -0.000 0.000 0.250 12 Y C 1.522 177.467 175.900 0.075 0.000 1.155 12 Y CA 0.645 58.789 58.100 0.074 0.000 1.249 12 Y CB -0.033 38.495 38.460 0.112 0.000 1.146 12 Y HN 0.613 nan 8.280 nan 0.000 0.524 13 G N -0.012 108.892 108.800 0.173 0.000 2.392 13 G HA2 -0.044 3.920 3.960 0.006 0.000 0.677 13 G HA3 -0.044 3.920 3.960 0.006 0.000 0.677 13 G C -3.175 171.806 174.900 0.134 0.000 1.334 13 G CA -1.624 43.555 45.100 0.132 0.000 0.961 13 G HN -0.208 nan 8.290 nan 0.000 0.616 14 P HA 0.407 nan 4.420 nan 0.000 0.267 14 P C 0.376 177.747 177.300 0.119 0.000 1.200 14 P CA 0.033 63.186 63.100 0.088 0.000 0.772 14 P CB 1.099 32.838 31.700 0.066 0.000 0.855 15 V N -0.459 119.511 119.914 0.092 0.000 3.046 15 V HA 0.742 4.866 4.120 0.006 0.000 0.316 15 V C 0.002 176.134 176.094 0.063 0.000 1.104 15 V CA -1.028 61.330 62.300 0.096 0.000 1.006 15 V CB 1.662 33.493 31.823 0.013 0.000 1.058 15 V HN 0.588 nan 8.190 nan 0.000 0.440 16 S N 1.893 117.636 115.700 0.070 0.000 2.593 16 S HA 0.565 5.038 4.470 0.006 0.000 0.269 16 S C 1.375 175.992 174.600 0.028 0.000 1.334 16 S CA 0.077 58.307 58.200 0.050 0.000 1.015 16 S CB 1.201 64.436 63.200 0.059 0.000 0.912 16 S HN 1.967 nan 8.310 nan 0.000 0.541 17 A N 1.441 124.275 122.820 0.024 0.000 1.940 17 A HA -0.113 4.211 4.320 0.006 0.000 0.219 17 A C 1.782 179.374 177.584 0.013 0.000 1.176 17 A CA 1.781 53.827 52.037 0.015 0.000 0.631 17 A CB -1.024 17.985 19.000 0.015 0.000 0.814 17 A HN 0.888 nan 8.150 nan 0.000 0.446 18 D N -0.391 120.022 120.400 0.022 0.000 2.117 18 D HA -0.093 4.550 4.640 0.006 0.000 0.197 18 D C 2.061 178.373 176.300 0.020 0.000 0.987 18 D CA 1.384 55.398 54.000 0.023 0.000 0.829 18 D CB -0.419 40.400 40.800 0.033 0.000 0.961 18 D HN 0.217 nan 8.370 nan 0.000 0.460 19 V N 0.866 120.792 119.914 0.021 0.000 2.358 19 V HA -0.234 3.889 4.120 0.006 0.000 0.246 19 V C 2.355 178.423 176.094 -0.042 0.000 1.047 19 V CA 1.269 63.567 62.300 -0.003 0.000 1.035 19 V CB -0.334 31.488 31.823 -0.002 0.000 0.658 19 V HN 0.126 nan 8.190 nan 0.000 0.452 20 M N 0.632 120.209 119.600 -0.038 0.000 2.117 20 M HA -0.091 4.392 4.480 0.006 0.000 0.262 20 M C 2.048 178.334 176.300 -0.023 0.000 1.065 20 M CA 2.167 57.443 55.300 -0.040 0.000 1.114 20 M CB -0.718 31.867 32.600 -0.024 0.000 1.361 20 M HN 0.274 nan 8.290 nan 0.000 0.408 21 A N -0.449 122.365 122.820 -0.009 0.000 1.933 21 A HA -0.191 4.132 4.320 0.006 0.000 0.218 21 A C 2.154 179.737 177.584 -0.002 0.000 1.175 21 A CA 1.903 53.938 52.037 -0.003 0.000 0.628 21 A CB -0.606 18.396 19.000 0.004 0.000 0.814 21 A HN 0.571 nan 8.150 nan 0.000 0.444 22 K N -0.228 120.171 120.400 -0.001 0.000 2.026 22 K HA -0.054 4.269 4.320 0.006 0.000 0.208 22 K C 2.299 178.897 176.600 -0.005 0.000 1.048 22 K CA 1.167 57.457 56.287 0.004 0.000 0.929 22 K CB -0.347 32.161 32.500 0.015 0.000 0.713 22 K HN 0.426 nan 8.250 nan 0.000 0.439 23 A N 1.706 124.512 122.820 -0.023 0.000 1.940 23 A HA -0.228 4.095 4.320 0.006 0.000 0.219 23 A C 1.835 179.407 177.584 -0.020 0.000 1.176 23 A CA 1.599 53.616 52.037 -0.033 0.000 0.631 23 A CB -0.445 18.516 19.000 -0.066 0.000 0.814 23 A HN 0.328 nan 8.150 nan 0.000 0.446 24 E N -0.044 120.146 120.200 -0.016 0.000 2.209 24 E HA -0.155 4.198 4.350 0.006 0.000 0.196 24 E C 0.705 177.302 176.600 -0.006 0.000 0.993 24 E CA 1.058 57.452 56.400 -0.010 0.000 0.819 24 E CB -0.122 29.574 29.700 -0.007 0.000 0.745 24 E HN 0.549 nan 8.360 nan 0.000 0.477 25 N N 0.267 118.965 118.700 -0.003 0.000 2.230 25 N HA 0.051 4.795 4.740 0.006 0.000 0.202 25 N C -0.283 175.228 175.510 0.002 0.000 1.119 25 N CA 0.158 53.208 53.050 -0.000 0.000 0.851 25 N CB 0.678 39.167 38.487 0.003 0.000 0.990 25 N HN 0.053 nan 8.380 nan 0.000 0.497 26 I N 1.526 122.096 120.570 0.001 0.000 2.396 26 I HA 0.112 4.286 4.170 0.006 0.000 0.289 26 I C 1.397 177.514 176.117 0.000 0.000 1.056 26 I CA 0.159 61.462 61.300 0.005 0.000 1.365 26 I CB 0.971 38.974 38.000 0.006 0.000 1.407 26 I HN -0.117 nan 8.210 nan 0.000 0.509 27 R N 4.457 124.957 120.500 0.000 0.000 2.335 27 R HA 0.285 4.628 4.340 0.006 0.000 0.210 27 R C -0.419 175.875 176.300 -0.011 0.000 0.892 27 R CA -0.107 55.988 56.100 -0.008 0.000 1.048 27 R CB 0.588 30.880 30.300 -0.013 0.000 1.067 27 R HN 0.434 nan 8.270 nan 0.000 0.524 28 L N 0.824 122.047 121.223 -0.001 0.000 2.505 28 L HA 0.438 4.782 4.340 0.006 0.000 0.266 28 L C -1.843 175.038 176.870 0.020 0.000 0.954 28 L CA -0.987 53.851 54.840 -0.003 0.000 0.852 28 L CB 1.954 44.004 42.059 -0.015 0.000 1.282 28 L HN -0.160 nan 8.230 nan 0.000 0.403 29 L N 6.309 127.538 121.223 0.010 0.000 2.298 29 L HA 0.660 5.003 4.340 0.006 0.000 0.284 29 L C -1.154 175.709 176.870 -0.012 0.000 1.013 29 L CA -0.064 54.779 54.840 0.005 0.000 0.824 29 L CB 1.094 43.149 42.059 -0.006 0.000 1.221 29 L HN 0.571 nan 8.230 nan 0.000 0.418 30 I N 6.192 126.741 120.570 -0.034 0.000 2.359 30 I HA 0.374 4.548 4.170 0.006 0.000 0.294 30 I C -0.728 175.176 176.117 -0.356 0.000 0.987 30 I CA -0.546 60.683 61.300 -0.119 0.000 1.225 30 I CB 1.379 39.372 38.000 -0.011 0.000 1.366 30 I HN 0.460 nan 8.210 nan 0.000 0.466 31 L N 5.158 126.214 121.223 -0.279 0.000 2.356 31 L HA 0.399 4.742 4.340 0.006 0.000 0.277 31 L C -0.404 176.320 176.870 -0.243 0.000 0.996 31 L CA -0.751 53.929 54.840 -0.267 0.000 0.822 31 L CB 1.850 43.851 42.059 -0.096 0.000 1.256 31 L HN 0.520 nan 8.230 nan 0.000 0.413 32 D N 1.537 121.770 120.400 -0.279 0.000 2.382 32 D HA 0.158 4.801 4.640 0.006 0.000 0.240 32 D C 0.562 176.873 176.300 0.017 0.000 1.146 32 D CA -0.187 53.770 54.000 -0.073 0.000 0.897 32 D CB 1.737 42.548 40.800 0.018 0.000 1.197 32 D HN 0.179 nan 8.370 nan 0.000 0.432 33 V N 1.862 121.817 119.914 0.070 0.000 2.326 33 V HA -0.022 4.101 4.120 0.006 0.000 0.237 33 V C 0.439 176.580 176.094 0.080 0.000 1.044 33 V CA 0.907 63.278 62.300 0.119 0.000 1.035 33 V CB -0.409 31.509 31.823 0.159 0.000 0.675 33 V HN 0.624 nan 8.190 nan 0.000 0.470 34 D N 0.808 121.242 120.400 0.056 0.000 2.401 34 D HA 0.342 4.986 4.640 0.006 0.000 0.254 34 D C 1.124 177.441 176.300 0.028 0.000 1.192 34 D CA 1.312 55.326 54.000 0.023 0.000 0.885 34 D CB 0.942 41.753 40.800 0.018 0.000 1.147 34 D HN 0.581 nan 8.370 nan 0.000 0.478 35 G N 1.301 110.109 108.800 0.014 0.000 2.176 35 G HA2 -0.294 3.669 3.960 0.006 0.000 0.253 35 G HA3 -0.294 3.669 3.960 0.006 0.000 0.253 35 G C 0.790 175.710 174.900 0.033 0.000 0.979 35 G CA 0.340 45.453 45.100 0.021 0.000 0.641 35 G HN 0.475 nan 8.290 nan 0.000 0.530 36 V N -0.203 119.736 119.914 0.042 0.000 3.264 36 V HA 0.332 4.455 4.120 0.006 0.000 0.217 36 V C 2.434 178.566 176.094 0.063 0.000 1.236 36 V CA 1.131 63.459 62.300 0.046 0.000 1.287 36 V CB -0.328 31.517 31.823 0.036 0.000 1.241 36 V HN 0.190 nan 8.190 nan 0.000 0.518 37 L N 1.191 122.472 121.223 0.097 0.000 2.291 37 L HA 0.063 4.407 4.340 0.006 0.000 0.214 37 L C 1.269 178.223 176.870 0.140 0.000 1.120 37 L CA 1.037 55.984 54.840 0.179 0.000 0.799 37 L CB -0.098 42.150 42.059 0.316 0.000 0.925 37 L HN 0.522 nan 8.230 nan 0.000 0.446 38 S N -1.944 113.770 115.700 0.023 0.000 2.726 38 S HA 0.188 4.661 4.470 0.006 0.000 0.308 38 S C 0.360 174.947 174.600 -0.022 0.000 1.115 38 S CA -0.446 57.707 58.200 -0.078 0.000 0.965 38 S CB 1.516 64.609 63.200 -0.178 0.000 1.145 38 S HN 0.214 nan 8.310 nan 0.000 0.532 39 D N -0.759 119.627 120.400 -0.022 0.000 2.371 39 D HA 0.190 4.833 4.640 0.006 0.000 0.234 39 D C 1.412 177.699 176.300 -0.023 0.000 1.049 39 D CA 0.751 54.750 54.000 -0.003 0.000 0.907 39 D CB -0.889 39.927 40.800 0.025 0.000 0.891 39 D HN 1.296 nan 8.370 nan 0.000 0.531 40 G N -0.502 108.277 108.800 -0.036 0.000 2.176 40 G HA2 -0.264 3.699 3.960 0.006 0.000 0.253 40 G HA3 -0.264 3.699 3.960 0.006 0.000 0.253 40 G C 0.075 174.927 174.900 -0.080 0.000 0.979 40 G CA 0.363 45.438 45.100 -0.041 0.000 0.641 40 G HN 0.427 nan 8.290 nan 0.000 0.530 41 L N 0.223 121.370 121.223 -0.126 0.000 2.375 41 L HA 0.811 5.155 4.340 0.006 0.000 0.268 41 L C 0.417 177.138 176.870 -0.249 0.000 1.058 41 L CA -1.108 53.581 54.840 -0.252 0.000 0.803 41 L CB 1.842 43.629 42.059 -0.453 0.000 1.212 41 L HN 0.214 nan 8.230 nan 0.000 0.451 42 I N 0.709 121.106 120.570 -0.289 0.000 2.466 42 I HA 0.336 4.509 4.170 0.006 0.000 0.289 42 I C -1.373 174.596 176.117 -0.247 0.000 1.026 42 I CA -0.425 60.774 61.300 -0.168 0.000 1.078 42 I CB 1.419 39.376 38.000 -0.072 0.000 1.249 42 I HN 0.375 nan 8.210 nan 0.000 0.429 43 Y N 7.627 127.909 120.300 -0.031 0.000 2.367 43 Y HA 0.522 5.073 4.550 0.001 0.000 0.342 43 Y C -0.031 175.862 175.900 -0.012 0.000 0.979 43 Y CA -0.435 57.652 58.100 -0.021 0.000 1.161 43 Y CB 1.273 39.719 38.460 -0.023 0.000 1.155 43 Y HN 0.368 nan 8.280 nan 0.000 0.503 44 M N 2.751 122.408 119.600 0.095 0.000 2.393 44 M HA 0.650 5.133 4.480 0.006 0.000 0.316 44 M C 0.252 176.586 176.300 0.057 0.000 1.087 44 M CA -0.567 54.769 55.300 0.060 0.000 0.937 44 M CB 2.299 34.914 32.600 0.024 0.000 1.668 44 M HN 0.808 nan 8.290 nan 0.000 0.438 45 G N 0.463 109.291 108.800 0.047 0.000 2.685 45 G HA2 0.357 4.320 3.960 0.006 0.000 0.298 45 G HA3 0.357 4.320 3.960 0.006 0.000 0.298 45 G C 0.008 174.924 174.900 0.026 0.000 1.277 45 G CA -0.577 44.546 45.100 0.038 0.000 0.986 45 G HN 0.704 nan 8.290 nan 0.000 0.487 46 N N -0.550 118.163 118.700 0.022 0.000 2.515 46 N HA -0.045 4.699 4.740 0.006 0.000 0.185 46 N C 0.944 176.463 175.510 0.015 0.000 1.109 46 N CA 0.374 53.434 53.050 0.017 0.000 0.903 46 N CB 0.178 38.674 38.487 0.014 0.000 0.969 46 N HN 0.544 nan 8.380 nan 0.000 0.450 47 N N -0.573 118.137 118.700 0.017 0.000 2.251 47 N HA 0.198 4.941 4.740 0.006 0.000 0.217 47 N C 0.704 176.224 175.510 0.017 0.000 1.124 47 N CA 0.207 53.266 53.050 0.015 0.000 0.843 47 N CB 0.837 39.333 38.487 0.014 0.000 1.024 47 N HN 0.057 nan 8.380 nan 0.000 0.501 48 G N 0.877 109.688 108.800 0.019 0.000 2.159 48 G HA2 -0.306 3.657 3.960 0.006 0.000 0.256 48 G HA3 -0.306 3.657 3.960 0.006 0.000 0.256 48 G C -0.219 174.696 174.900 0.026 0.000 0.977 48 G CA -0.170 44.943 45.100 0.021 0.000 0.652 48 G HN 0.367 nan 8.290 nan 0.000 0.531 49 E N 0.510 120.727 120.200 0.028 0.000 2.442 49 E HA 0.451 4.804 4.350 0.006 0.000 0.262 49 E C 0.400 177.027 176.600 0.045 0.000 1.004 49 E CA 0.585 57.005 56.400 0.034 0.000 0.928 49 E CB 0.723 30.443 29.700 0.033 0.000 0.937 49 E HN 0.518 nan 8.360 nan 0.000 0.446 50 E N 2.632 122.862 120.200 0.050 0.000 2.260 50 E HA 0.374 4.727 4.350 0.006 0.000 0.266 50 E C -1.642 175.002 176.600 0.074 0.000 0.887 50 E CA -0.603 55.837 56.400 0.066 0.000 0.777 50 E CB 0.688 30.421 29.700 0.054 0.000 1.205 50 E HN 0.272 nan 8.360 nan 0.000 0.414 51 L N 3.110 124.400 121.223 0.111 0.000 2.341 51 L HA 0.612 4.955 4.340 0.006 0.000 0.267 51 L C -0.393 176.570 176.870 0.154 0.000 1.009 51 L CA -0.656 54.237 54.840 0.087 0.000 0.819 51 L CB 2.010 44.061 42.059 -0.013 0.000 1.323 51 L HN 0.444 nan 8.230 nan 0.000 0.425 52 K N 0.636 121.059 120.400 0.039 0.000 2.435 52 K HA 0.876 5.199 4.320 0.006 0.000 0.251 52 K C -1.319 175.140 176.600 -0.235 0.000 0.954 52 K CA -0.928 55.322 56.287 -0.062 0.000 0.820 52 K CB 2.427 34.783 32.500 -0.239 0.000 1.292 52 K HN 0.633 nan 8.250 nan 0.000 0.436 53 A N 2.675 125.355 122.820 -0.233 0.000 2.271 53 A HA 0.649 4.973 4.320 0.006 0.000 0.317 53 A C -1.076 176.304 177.584 -0.341 0.000 1.245 53 A CA -0.498 51.417 52.037 -0.203 0.000 0.857 53 A CB -0.082 18.894 19.000 -0.039 0.000 1.175 53 A HN 0.557 nan 8.150 nan 0.000 0.512 54 F N 0.875 120.850 119.950 0.043 0.000 2.457 54 F HA 0.444 4.975 4.527 0.007 0.000 0.330 54 F C 0.697 176.520 175.800 0.037 0.000 1.069 54 F CA -0.553 57.471 58.000 0.041 0.000 1.009 54 F CB 1.647 40.667 39.000 0.034 0.000 1.276 54 F HN 0.654 nan 8.300 nan 0.000 0.492 55 N N -0.389 118.465 118.700 0.256 0.000 2.408 55 N HA 0.337 5.080 4.740 0.006 0.000 0.280 55 N C 0.253 175.847 175.510 0.140 0.000 1.002 55 N CA -0.369 52.773 53.050 0.154 0.000 0.907 55 N CB 1.637 40.199 38.487 0.125 0.000 1.161 55 N HN 0.399 nan 8.380 nan 0.000 0.488 56 V N 3.955 123.934 119.914 0.109 0.000 2.358 56 V HA -0.157 3.966 4.120 0.006 0.000 0.246 56 V C 2.214 178.373 176.094 0.108 0.000 1.047 56 V CA 1.563 63.919 62.300 0.095 0.000 1.035 56 V CB -0.506 31.358 31.823 0.068 0.000 0.658 56 V HN 0.709 nan 8.190 nan 0.000 0.452 57 R N -0.154 120.409 120.500 0.105 0.000 2.148 57 R HA -0.131 4.212 4.340 0.006 0.000 0.227 57 R C 1.971 178.368 176.300 0.162 0.000 1.103 57 R CA 1.348 57.527 56.100 0.132 0.000 0.983 57 R CB -0.414 29.951 30.300 0.108 0.000 0.874 57 R HN 0.520 nan 8.270 nan 0.000 0.451 58 D N 0.039 120.517 120.400 0.129 0.000 2.117 58 D HA -0.104 4.539 4.640 0.006 0.000 0.197 58 D C 1.900 178.256 176.300 0.094 0.000 0.987 58 D CA 1.495 55.561 54.000 0.110 0.000 0.829 58 D CB -0.477 40.387 40.800 0.107 0.000 0.961 58 D HN 0.340 nan 8.370 nan 0.000 0.460 59 G N -0.417 108.441 108.800 0.097 0.000 2.440 59 G HA2 -0.320 3.643 3.960 0.006 0.000 0.218 59 G HA3 -0.320 3.643 3.960 0.006 0.000 0.218 59 G C 1.636 176.588 174.900 0.087 0.000 1.154 59 G CA 0.760 45.899 45.100 0.064 0.000 0.767 59 G HN 0.347 nan 8.290 nan 0.000 0.552 60 Y N 1.737 122.048 120.300 0.019 0.000 2.181 60 Y HA -0.007 4.546 4.550 0.005 0.000 0.288 60 Y C 2.796 178.709 175.900 0.023 0.000 1.146 60 Y CA 1.490 59.602 58.100 0.019 0.000 1.164 60 Y CB -0.312 38.163 38.460 0.025 0.000 0.982 60 Y HN 0.151 nan 8.280 nan 0.000 0.515 61 G N 0.522 109.345 108.800 0.038 0.000 2.440 61 G HA2 -0.280 3.683 3.960 0.006 0.000 0.218 61 G HA3 -0.280 3.683 3.960 0.006 0.000 0.218 61 G C 1.645 176.492 174.900 -0.088 0.000 1.154 61 G CA 1.423 46.503 45.100 -0.034 0.000 0.767 61 G HN 0.500 nan 8.290 nan 0.000 0.552 62 I N 0.054 120.592 120.570 -0.052 0.000 2.226 62 I HA -0.138 4.036 4.170 0.006 0.000 0.245 62 I C 3.055 179.120 176.117 -0.087 0.000 1.100 62 I CA 0.927 62.195 61.300 -0.054 0.000 1.374 62 I CB -0.167 37.813 38.000 -0.034 0.000 1.057 62 I HN 0.079 nan 8.210 nan 0.000 0.413 63 R N -0.222 120.205 120.500 -0.121 0.000 2.081 63 R HA -0.164 4.179 4.340 0.006 0.000 0.235 63 R C 2.435 178.623 176.300 -0.186 0.000 1.131 63 R CA 1.722 57.739 56.100 -0.139 0.000 0.960 63 R CB -0.693 29.525 30.300 -0.137 0.000 0.856 63 R HN 0.424 nan 8.270 nan 0.000 0.436 64 C N 0.141 119.261 119.300 -0.301 0.000 2.429 64 C HA -0.091 4.372 4.460 0.006 0.000 0.277 64 C C 2.961 177.871 174.990 -0.134 0.000 1.262 64 C CA 0.792 59.654 59.018 -0.261 0.000 1.733 64 C CB -1.005 26.533 27.740 -0.336 0.000 2.010 64 C HN 0.604 nan 8.230 nan 0.000 0.483 65 A N 0.385 123.143 122.820 -0.103 0.000 1.883 65 A HA -0.138 4.185 4.320 0.006 0.000 0.217 65 A C 2.096 179.652 177.584 -0.046 0.000 1.186 65 A CA 1.586 53.588 52.037 -0.058 0.000 0.624 65 A CB -0.687 18.288 19.000 -0.041 0.000 0.822 65 A HN 0.614 nan 8.150 nan 0.000 0.444 66 L N -0.065 121.129 121.223 -0.049 0.000 2.131 66 L HA -0.135 4.208 4.340 0.006 0.000 0.210 66 L C 2.575 179.426 176.870 -0.031 0.000 1.092 66 L CA 1.677 56.498 54.840 -0.031 0.000 0.759 66 L CB -0.559 41.483 42.059 -0.029 0.000 0.903 66 L HN 0.654 nan 8.230 nan 0.000 0.435 67 T N -5.935 108.590 114.554 -0.048 0.000 3.107 67 T HA 0.078 4.431 4.350 0.006 0.000 0.249 67 T C 1.091 175.771 174.700 -0.033 0.000 1.096 67 T CA 0.149 62.225 62.100 -0.039 0.000 1.012 67 T CB 0.171 69.010 68.868 -0.049 0.000 0.977 67 T HN 0.065 nan 8.240 nan 0.000 0.527 68 S N 1.767 117.446 115.700 -0.034 0.000 2.624 68 S HA 0.297 4.770 4.470 0.006 0.000 0.246 68 S C 0.002 174.591 174.600 -0.018 0.000 1.072 68 S CA -0.370 57.815 58.200 -0.025 0.000 1.045 68 S CB -0.185 62.997 63.200 -0.030 0.000 0.851 68 S HN 0.539 nan 8.310 nan 0.000 0.480 69 D N 1.288 121.680 120.400 -0.014 0.000 2.907 69 D HA -0.175 4.468 4.640 0.006 0.000 0.226 69 D C -0.665 175.629 176.300 -0.009 0.000 1.141 69 D CA 0.648 54.643 54.000 -0.009 0.000 0.779 69 D CB -1.504 39.291 40.800 -0.008 0.000 1.095 69 D HN 0.528 nan 8.370 nan 0.000 0.430 70 I N 0.837 121.400 120.570 -0.011 0.000 2.382 70 I HA 0.210 4.383 4.170 0.006 0.000 0.285 70 I C 0.714 176.829 176.117 -0.004 0.000 1.007 70 I CA -0.930 60.364 61.300 -0.010 0.000 1.142 70 I CB 1.465 39.457 38.000 -0.013 0.000 1.289 70 I HN -0.120 nan 8.210 nan 0.000 0.453 71 E N 4.772 124.971 120.200 -0.002 0.000 2.390 71 E HA 0.342 4.695 4.350 0.006 0.000 0.261 71 E C -0.809 175.798 176.600 0.013 0.000 1.076 71 E CA -0.088 56.319 56.400 0.012 0.000 0.905 71 E CB 2.097 31.785 29.700 -0.019 0.000 0.984 71 E HN 0.225 nan 8.360 nan 0.000 0.427 72 V N 1.355 121.296 119.914 0.045 0.000 2.656 72 V HA 0.684 4.807 4.120 0.006 0.000 0.307 72 V C -0.249 175.894 176.094 0.083 0.000 1.051 72 V CA -0.706 61.617 62.300 0.037 0.000 0.893 72 V CB 1.724 33.557 31.823 0.017 0.000 0.999 72 V HN 0.757 nan 8.190 nan 0.000 0.426 73 A N 5.066 127.927 122.820 0.068 0.000 2.469 73 A HA 0.973 5.296 4.320 0.006 0.000 0.299 73 A C -1.227 176.409 177.584 0.085 0.000 1.098 73 A CA -0.602 51.513 52.037 0.130 0.000 0.737 73 A CB 1.591 20.682 19.000 0.153 0.000 1.312 73 A HN 0.721 nan 8.150 nan 0.000 0.414 74 I N 1.130 121.778 120.570 0.130 0.000 2.582 74 I HA 0.449 4.622 4.170 0.006 0.000 0.292 74 I C -1.154 175.067 176.117 0.173 0.000 1.066 74 I CA -0.377 60.980 61.300 0.096 0.000 1.053 74 I CB 2.092 40.135 38.000 0.072 0.000 1.241 74 I HN 0.497 nan 8.210 nan 0.000 0.421 75 I N 4.545 125.199 120.570 0.140 0.000 2.418 75 I HA 0.428 4.602 4.170 0.006 0.000 0.287 75 I C -0.350 175.852 176.117 0.141 0.000 1.008 75 I CA -0.239 61.167 61.300 0.176 0.000 1.104 75 I CB 2.154 40.241 38.000 0.144 0.000 1.264 75 I HN 0.447 nan 8.210 nan 0.000 0.438 76 T N 3.341 117.982 114.554 0.145 0.000 2.907 76 T HA 0.408 4.762 4.350 0.006 0.000 0.292 76 T C 0.811 175.573 174.700 0.103 0.000 1.043 76 T CA -0.398 61.771 62.100 0.115 0.000 1.003 76 T CB 1.903 70.838 68.868 0.111 0.000 1.084 76 T HN 0.802 nan 8.240 nan 0.000 0.483 77 G N 1.131 109.981 108.800 0.083 0.000 3.042 77 G HA2 0.210 4.173 3.960 0.006 0.000 0.212 77 G HA3 0.210 4.173 3.960 0.006 0.000 0.212 77 G C 0.420 175.356 174.900 0.060 0.000 1.166 77 G CA 0.028 45.168 45.100 0.068 0.000 0.767 77 G HN 0.550 nan 8.290 nan 0.000 0.546 78 R N 0.109 120.646 120.500 0.063 0.000 2.523 78 R HA 0.265 4.609 4.340 0.006 0.000 0.278 78 R C -0.881 175.453 176.300 0.056 0.000 1.150 78 R CA -0.752 55.380 56.100 0.053 0.000 0.987 78 R CB 1.078 31.405 30.300 0.045 0.000 1.232 78 R HN 0.030 nan 8.270 nan 0.000 0.424 79 K N 2.839 123.269 120.400 0.049 0.000 2.484 79 K HA 0.286 4.610 4.320 0.006 0.000 0.280 79 K C -1.283 175.344 176.600 0.046 0.000 1.013 79 K CA 0.612 56.926 56.287 0.045 0.000 1.029 79 K CB 0.696 33.216 32.500 0.033 0.000 0.902 79 K HN 0.616 nan 8.250 nan 0.000 0.481 80 A N 4.316 127.167 122.820 0.051 0.000 2.465 80 A HA 0.187 4.510 4.320 0.006 0.000 0.292 80 A C 0.342 177.959 177.584 0.056 0.000 1.041 80 A CA -0.818 51.253 52.037 0.057 0.000 0.718 80 A CB 1.426 20.470 19.000 0.074 0.000 1.266 80 A HN 0.957 nan 8.150 nan 0.000 0.403 81 K N 1.715 122.143 120.400 0.047 0.000 2.103 81 K HA -0.195 4.129 4.320 0.006 0.000 0.207 81 K C 1.666 178.299 176.600 0.055 0.000 1.048 81 K CA 2.271 58.582 56.287 0.040 0.000 0.930 81 K CB -0.491 32.027 32.500 0.031 0.000 0.716 81 K HN 0.845 nan 8.250 nan 0.000 0.444 82 L N -1.138 120.135 121.223 0.084 0.000 2.131 82 L HA -0.079 4.264 4.340 0.006 0.000 0.210 82 L C 1.887 178.850 176.870 0.154 0.000 1.092 82 L CA 1.243 56.160 54.840 0.129 0.000 0.759 82 L CB -0.731 41.425 42.059 0.163 0.000 0.903 82 L HN -0.138 nan 8.230 nan 0.000 0.435 83 V N 0.231 120.232 119.914 0.146 0.000 2.407 83 V HA -0.153 3.971 4.120 0.006 0.000 0.245 83 V C 2.640 178.745 176.094 0.019 0.000 1.041 83 V CA 1.791 64.165 62.300 0.123 0.000 1.040 83 V CB -0.652 31.256 31.823 0.141 0.000 0.671 83 V HN 0.497 nan 8.190 nan 0.000 0.455 84 E N 0.198 120.411 120.200 0.021 0.000 2.085 84 E HA -0.261 4.092 4.350 0.006 0.000 0.194 84 E C 1.943 178.525 176.600 -0.030 0.000 0.994 84 E CA 1.650 58.044 56.400 -0.009 0.000 0.801 84 E CB -0.201 29.497 29.700 -0.003 0.000 0.743 84 E HN 0.581 nan 8.360 nan 0.000 0.453 85 D N 0.045 120.435 120.400 -0.017 0.000 2.117 85 D HA -0.141 4.503 4.640 0.006 0.000 0.197 85 D C 1.968 178.221 176.300 -0.077 0.000 0.987 85 D CA 0.860 54.843 54.000 -0.029 0.000 0.829 85 D CB -0.156 40.645 40.800 0.002 0.000 0.961 85 D HN -0.061 nan 8.370 nan 0.000 0.460 86 R N 0.680 121.097 120.500 -0.139 0.000 2.081 86 R HA -0.070 4.273 4.340 0.006 0.000 0.235 86 R C 2.198 178.355 176.300 -0.237 0.000 1.131 86 R CA 1.268 57.182 56.100 -0.310 0.000 0.960 86 R CB -1.059 28.771 30.300 -0.784 0.000 0.856 86 R HN 0.183 nan 8.270 nan 0.000 0.436 87 C N -0.258 118.940 119.300 -0.170 0.000 2.429 87 C HA 0.002 4.466 4.460 0.006 0.000 0.277 87 C C 2.768 177.705 174.990 -0.088 0.000 1.262 87 C CA 0.833 59.783 59.018 -0.114 0.000 1.733 87 C CB -1.302 26.394 27.740 -0.074 0.000 2.010 87 C HN 0.670 nan 8.230 nan 0.000 0.483 88 A N 0.050 122.824 122.820 -0.076 0.000 1.902 88 A HA -0.181 4.142 4.320 0.006 0.000 0.217 88 A C 2.189 179.739 177.584 -0.057 0.000 1.181 88 A CA 2.489 54.491 52.037 -0.060 0.000 0.623 88 A CB -1.129 17.842 19.000 -0.048 0.000 0.818 88 A HN 0.559 nan 8.150 nan 0.000 0.443 89 T N 0.303 114.818 114.554 -0.066 0.000 2.720 89 T HA -0.074 4.279 4.350 0.006 0.000 0.268 89 T C 1.580 176.249 174.700 -0.052 0.000 1.037 89 T CA 1.530 63.597 62.100 -0.055 0.000 1.144 89 T CB -0.292 68.538 68.868 -0.064 0.000 0.864 89 T HN 0.373 nan 8.240 nan 0.000 0.444 90 L N -0.140 121.040 121.223 -0.072 0.000 2.567 90 L HA 0.286 4.630 4.340 0.006 0.000 0.225 90 L C 1.845 178.685 176.870 -0.049 0.000 1.119 90 L CA 0.343 55.147 54.840 -0.061 0.000 0.871 90 L CB -0.197 41.813 42.059 -0.082 0.000 1.036 90 L HN 0.482 nan 8.230 nan 0.000 0.459 91 G N 1.148 109.919 108.800 -0.049 0.000 2.137 91 G HA2 -0.269 3.694 3.960 0.006 0.000 0.237 91 G HA3 -0.269 3.694 3.960 0.006 0.000 0.237 91 G C 0.165 175.043 174.900 -0.038 0.000 1.002 91 G CA -0.299 44.776 45.100 -0.042 0.000 0.702 91 G HN 0.276 nan 8.290 nan 0.000 0.515 92 I N 1.793 122.338 120.570 -0.042 0.000 2.396 92 I HA 0.280 4.453 4.170 0.006 0.000 0.289 92 I C 1.759 177.844 176.117 -0.053 0.000 1.056 92 I CA 0.616 61.903 61.300 -0.023 0.000 1.365 92 I CB 1.192 39.180 38.000 -0.020 0.000 1.407 92 I HN 0.271 nan 8.210 nan 0.000 0.509 93 T N 0.239 114.743 114.554 -0.084 0.000 3.001 93 T HA 0.120 4.474 4.350 0.006 0.000 0.251 93 T C 0.498 174.993 174.700 -0.341 0.000 1.040 93 T CA 0.065 62.032 62.100 -0.221 0.000 0.985 93 T CB -0.203 68.489 68.868 -0.293 0.000 1.011 93 T HN 0.490 nan 8.240 nan 0.000 0.509 94 H N 1.220 120.280 119.070 -0.017 0.000 2.787 94 H HA 0.634 5.193 4.556 0.005 0.000 0.275 94 H C -1.052 174.296 175.328 0.033 0.000 1.183 94 H CA -0.720 55.330 56.048 0.004 0.000 1.290 94 H CB 0.701 30.515 29.762 0.087 0.000 1.438 94 H HN 0.118 nan 8.280 nan 0.000 0.487 95 L N 4.052 125.272 121.223 -0.005 0.000 2.404 95 L HA 0.366 4.709 4.340 0.006 0.000 0.272 95 L C -1.853 174.974 176.870 -0.073 0.000 0.980 95 L CA -0.756 54.102 54.840 0.031 0.000 0.836 95 L CB 0.414 42.465 42.059 -0.013 0.000 1.238 95 L HN 0.385 nan 8.230 nan 0.000 0.408 96 Y N 3.696 124.034 120.300 0.063 0.000 2.331 96 Y HA 0.645 5.198 4.550 0.005 0.000 0.338 96 Y C 0.157 176.089 175.900 0.054 0.000 0.976 96 Y CA -0.263 57.872 58.100 0.059 0.000 1.137 96 Y CB 1.532 40.036 38.460 0.073 0.000 1.172 96 Y HN 0.543 nan 8.280 nan 0.000 0.478 97 Q N 0.665 120.556 119.800 0.152 0.000 2.399 97 Q HA 0.549 4.892 4.340 0.006 0.000 0.276 97 Q C 0.375 176.435 176.000 0.101 0.000 1.098 97 Q CA -0.667 55.202 55.803 0.110 0.000 0.827 97 Q CB 2.263 31.039 28.738 0.064 0.000 1.386 97 Q HN 0.951 nan 8.270 nan 0.000 0.443 98 G N 1.413 110.263 108.800 0.083 0.000 2.221 98 G HA2 -0.224 3.739 3.960 0.006 0.000 0.265 98 G HA3 -0.224 3.739 3.960 0.006 0.000 0.265 98 G C -0.218 174.726 174.900 0.073 0.000 1.041 98 G CA -0.037 45.103 45.100 0.067 0.000 0.807 98 G HN 0.337 nan 8.290 nan 0.000 0.502 99 Q N 0.032 119.884 119.800 0.087 0.000 2.261 99 Q HA 0.486 4.829 4.340 0.006 0.000 0.252 99 Q C 1.508 177.542 176.000 0.058 0.000 0.915 99 Q CA 0.325 56.178 55.803 0.084 0.000 0.915 99 Q CB 1.457 30.256 28.738 0.102 0.000 1.204 99 Q HN 0.273 nan 8.270 nan 0.000 0.421 100 S N 1.902 117.631 115.700 0.047 0.000 2.368 100 S HA -0.046 4.428 4.470 0.006 0.000 0.224 100 S C 0.731 175.346 174.600 0.024 0.000 1.029 100 S CA 0.930 59.149 58.200 0.032 0.000 0.988 100 S CB 0.186 63.403 63.200 0.028 0.000 0.838 100 S HN 0.518 nan 8.310 nan 0.000 0.462 101 N N -0.270 118.444 118.700 0.023 0.000 2.653 101 N HA 0.346 5.090 4.740 0.006 0.000 0.294 101 N C 0.036 175.552 175.510 0.011 0.000 1.305 101 N CA -0.478 52.576 53.050 0.007 0.000 0.827 101 N CB 1.388 39.876 38.487 0.002 0.000 1.415 101 N HN -0.018 nan 8.380 nan 0.000 0.546 102 K N 0.389 120.782 120.400 -0.012 0.000 2.367 102 K HA 0.287 4.610 4.320 0.006 0.000 0.195 102 K C 1.684 178.281 176.600 -0.005 0.000 1.060 102 K CA 0.091 56.376 56.287 -0.004 0.000 1.022 102 K CB 0.481 32.978 32.500 -0.005 0.000 0.894 102 K HN 0.326 nan 8.250 nan 0.000 0.540 103 L N 1.263 122.473 121.223 -0.021 0.000 2.083 103 L HA -0.163 4.180 4.340 0.006 0.000 0.209 103 L C 2.149 179.058 176.870 0.066 0.000 1.083 103 L CA 0.812 55.674 54.840 0.037 0.000 0.752 103 L CB -0.330 41.726 42.059 -0.005 0.000 0.899 103 L HN 0.126 nan 8.230 nan 0.000 0.433 104 I N 0.191 120.768 120.570 0.012 0.000 2.179 104 I HA -0.245 3.929 4.170 0.006 0.000 0.242 104 I C 2.845 178.921 176.117 -0.069 0.000 1.088 104 I CA 1.668 62.963 61.300 -0.008 0.000 1.357 104 I CB -1.574 36.430 38.000 0.006 0.000 1.051 104 I HN 0.171 nan 8.210 nan 0.000 0.409 105 A N 0.615 123.353 122.820 -0.138 0.000 1.902 105 A HA -0.253 4.071 4.320 0.006 0.000 0.217 105 A C 2.373 179.698 177.584 -0.431 0.000 1.181 105 A CA 1.398 53.146 52.037 -0.482 0.000 0.623 105 A CB -1.165 17.504 19.000 -0.552 0.000 0.818 105 A HN 0.404 nan 8.150 nan 0.000 0.443 106 F N 1.324 121.099 119.950 -0.291 0.000 2.095 106 F HA -0.231 4.300 4.527 0.006 0.000 0.298 106 F C 2.550 178.258 175.800 -0.154 0.000 1.104 106 F CA 2.107 59.993 58.000 -0.191 0.000 1.232 106 F CB -0.189 38.735 39.000 -0.125 0.000 0.987 106 F HN 0.217 nan 8.300 nan 0.000 0.475 107 S N -0.199 115.365 115.700 -0.227 0.000 2.370 107 S HA -0.271 4.202 4.470 0.006 0.000 0.226 107 S C 1.580 176.036 174.600 -0.241 0.000 1.033 107 S CA 1.662 59.690 58.200 -0.287 0.000 1.011 107 S CB -0.623 62.516 63.200 -0.102 0.000 0.852 107 S HN 0.597 nan 8.310 nan 0.000 0.457 108 D N 1.094 121.393 120.400 -0.169 0.000 2.117 108 D HA -0.049 4.594 4.640 0.006 0.000 0.197 108 D C 1.907 178.174 176.300 -0.055 0.000 0.987 108 D CA 0.774 54.731 54.000 -0.070 0.000 0.829 108 D CB -0.239 40.580 40.800 0.032 0.000 0.961 108 D HN 0.219 nan 8.370 nan 0.000 0.460 109 L N 0.120 121.259 121.223 -0.140 0.000 2.012 109 L HA -0.162 4.182 4.340 0.006 0.000 0.210 109 L C 2.306 179.081 176.870 -0.158 0.000 1.073 109 L CA 0.913 55.708 54.840 -0.076 0.000 0.748 109 L CB -0.243 41.732 42.059 -0.139 0.000 0.891 109 L HN 0.279 nan 8.230 nan 0.000 0.431 110 L N -0.368 120.678 121.223 -0.295 0.000 2.093 110 L HA -0.195 4.149 4.340 0.006 0.000 0.208 110 L C 3.007 179.770 176.870 -0.178 0.000 1.085 110 L CA 1.787 56.451 54.840 -0.292 0.000 0.755 110 L CB -1.399 40.371 42.059 -0.482 0.000 0.904 110 L HN 0.373 nan 8.230 nan 0.000 0.435 111 E N 1.070 121.181 120.200 -0.149 0.000 2.051 111 E HA -0.250 4.103 4.350 0.006 0.000 0.192 111 E C 2.439 179.010 176.600 -0.048 0.000 0.991 111 E CA 1.917 58.266 56.400 -0.085 0.000 0.799 111 E CB -0.784 28.878 29.700 -0.064 0.000 0.748 111 E HN 0.532 nan 8.360 nan 0.000 0.449 112 K N 0.318 120.703 120.400 -0.024 0.000 2.147 112 K HA 0.192 4.516 4.320 0.006 0.000 0.205 112 K C 2.199 178.797 176.600 -0.004 0.000 1.049 112 K CA 1.471 57.766 56.287 0.013 0.000 0.936 112 K CB -0.578 31.966 32.500 0.074 0.000 0.722 112 K HN 0.446 nan 8.250 nan 0.000 0.446 113 L N -1.159 120.035 121.223 -0.048 0.000 2.585 113 L HA 0.349 4.692 4.340 0.006 0.000 0.226 113 L C 1.318 178.155 176.870 -0.055 0.000 1.113 113 L CA 0.333 55.136 54.840 -0.062 0.000 0.876 113 L CB 0.080 42.063 42.059 -0.127 0.000 1.072 113 L HN 0.451 nan 8.230 nan 0.000 0.468 114 A N 1.205 123.990 122.820 -0.059 0.000 2.687 114 A HA -0.212 4.111 4.320 0.006 0.000 0.299 114 A C 0.010 177.560 177.584 -0.057 0.000 1.497 114 A CA 0.714 52.719 52.037 -0.053 0.000 0.751 114 A CB -2.390 16.590 19.000 -0.034 0.000 1.048 114 A HN 0.380 nan 8.150 nan 0.000 0.464 115 I N -0.151 120.372 120.570 -0.079 0.000 2.436 115 I HA 0.575 4.749 4.170 0.006 0.000 0.289 115 I C 0.785 176.853 176.117 -0.081 0.000 1.010 115 I CA -0.255 61.003 61.300 -0.070 0.000 1.098 115 I CB 1.952 39.908 38.000 -0.073 0.000 1.266 115 I HN 0.586 nan 8.210 nan 0.000 0.434 116 A N 7.792 130.581 122.820 -0.052 0.000 2.386 116 A HA 0.385 4.708 4.320 0.006 0.000 0.248 116 A C -1.744 175.830 177.584 -0.018 0.000 1.082 116 A CA -1.008 51.004 52.037 -0.041 0.000 0.789 116 A CB -0.164 18.824 19.000 -0.021 0.000 1.025 116 A HN 0.566 nan 8.150 nan 0.000 0.490 117 P HA -0.190 nan 4.420 nan 0.000 0.218 117 P C 1.196 178.548 177.300 0.087 0.000 1.148 117 P CA 1.533 64.698 63.100 0.109 0.000 0.822 117 P CB 0.054 31.851 31.700 0.162 0.000 0.784 118 E N -0.467 119.760 120.200 0.044 0.000 2.265 118 E HA -0.161 4.192 4.350 0.006 0.000 0.196 118 E C 0.698 177.316 176.600 0.031 0.000 0.996 118 E CA 1.031 57.451 56.400 0.032 0.000 0.832 118 E CB -1.044 28.667 29.700 0.019 0.000 0.756 118 E HN 0.290 nan 8.360 nan 0.000 0.491 119 N N 0.964 119.681 118.700 0.028 0.000 2.268 119 N HA 0.108 4.851 4.740 0.006 0.000 0.204 119 N C -0.506 175.025 175.510 0.034 0.000 1.124 119 N CA 0.070 53.132 53.050 0.020 0.000 0.838 119 N CB 1.200 39.689 38.487 0.004 0.000 0.994 119 N HN -0.008 nan 8.380 nan 0.000 0.489 120 V N 0.608 120.562 119.914 0.067 0.000 2.581 120 V HA 0.723 4.847 4.120 0.006 0.000 0.303 120 V C 0.055 176.207 176.094 0.097 0.000 1.041 120 V CA -1.134 61.227 62.300 0.102 0.000 0.907 120 V CB 1.697 33.645 31.823 0.208 0.000 0.994 120 V HN 0.100 nan 8.190 nan 0.000 0.442 121 A N 3.753 126.628 122.820 0.091 0.000 2.340 121 A HA 0.862 5.185 4.320 0.006 0.000 0.331 121 A C -1.522 176.145 177.584 0.139 0.000 1.140 121 A CA -0.574 51.520 52.037 0.095 0.000 0.801 121 A CB 1.249 20.284 19.000 0.058 0.000 1.234 121 A HN 0.917 nan 8.150 nan 0.000 0.469 122 Y N 1.151 121.454 120.300 0.006 0.000 2.421 122 Y HA 0.537 5.090 4.550 0.005 0.000 0.339 122 Y C -1.255 174.659 175.900 0.023 0.000 0.996 122 Y CA -0.683 57.414 58.100 -0.005 0.000 1.046 122 Y CB 2.068 40.482 38.460 -0.077 0.000 1.226 122 Y HN 0.497 nan 8.280 nan 0.000 0.445 123 V N 5.905 125.765 119.914 -0.090 0.000 2.357 123 V HA 0.803 4.926 4.120 0.006 0.000 0.284 123 V C 0.159 176.289 176.094 0.060 0.000 1.018 123 V CA -0.151 62.178 62.300 0.047 0.000 0.841 123 V CB 0.944 32.760 31.823 -0.012 0.000 0.991 123 V HN 0.942 nan 8.190 nan 0.000 0.437 124 G N 2.413 111.372 108.800 0.265 0.000 2.730 124 G HA2 0.654 4.617 3.960 0.006 0.000 0.289 124 G HA3 0.654 4.617 3.960 0.006 0.000 0.289 124 G C -0.288 174.714 174.900 0.170 0.000 1.341 124 G CA -0.061 45.214 45.100 0.291 0.000 0.932 124 G HN 0.632 nan 8.290 nan 0.000 0.481 125 D N -1.513 118.974 120.400 0.146 0.000 2.525 125 D HA 0.152 4.795 4.640 0.006 0.000 0.231 125 D C -0.576 175.792 176.300 0.113 0.000 1.216 125 D CA 0.072 54.136 54.000 0.106 0.000 0.813 125 D CB 1.095 41.941 40.800 0.077 0.000 1.108 125 D HN 0.231 nan 8.370 nan 0.000 0.524 126 D N -0.286 120.181 120.400 0.111 0.000 2.610 126 D HA 0.321 4.964 4.640 0.006 0.000 0.271 126 D C 1.305 177.629 176.300 0.041 0.000 1.174 126 D CA -0.669 53.371 54.000 0.066 0.000 0.949 126 D CB 1.793 42.618 40.800 0.040 0.000 1.430 126 D HN -0.171 nan 8.370 nan 0.000 0.467 127 L N 1.002 122.196 121.223 -0.047 0.000 2.131 127 L HA -0.083 4.261 4.340 0.006 0.000 0.210 127 L C 2.268 179.160 176.870 0.036 0.000 1.092 127 L CA 0.892 55.717 54.840 -0.025 0.000 0.759 127 L CB -0.507 41.477 42.059 -0.125 0.000 0.903 127 L HN 0.526 nan 8.230 nan 0.000 0.435 128 I N -3.101 117.477 120.570 0.013 0.000 2.700 128 I HA -0.203 3.970 4.170 0.006 0.000 0.261 128 I C 1.342 177.461 176.117 0.003 0.000 1.219 128 I CA 1.276 62.584 61.300 0.013 0.000 1.463 128 I CB -0.489 37.520 38.000 0.015 0.000 1.092 128 I HN 0.181 nan 8.210 nan 0.000 0.452 129 D N 0.457 120.876 120.400 0.032 0.000 2.323 129 D HA -0.117 4.527 4.640 0.006 0.000 0.209 129 D C 1.699 177.883 176.300 -0.193 0.000 0.973 129 D CA 0.564 54.529 54.000 -0.059 0.000 0.874 129 D CB -0.217 40.664 40.800 0.135 0.000 0.930 129 D HN 0.667 nan 8.370 nan 0.000 0.521 130 W N 2.125 123.304 121.300 -0.201 0.000 2.381 130 W HA -0.089 4.574 4.660 0.005 0.000 0.301 130 W C -1.263 175.111 176.519 -0.241 0.000 1.205 130 W CA 0.786 58.011 57.345 -0.199 0.000 1.285 130 W CB -0.909 28.478 29.460 -0.123 0.000 1.133 130 W HN -0.007 nan 8.180 nan 0.000 0.521 131 P HA -0.221 nan 4.420 nan 0.000 0.216 131 P C 1.794 178.699 177.300 -0.659 0.000 1.154 131 P CA 2.112 64.918 63.100 -0.491 0.000 0.865 131 P CB -0.243 31.307 31.700 -0.250 0.000 0.789 132 V N -1.511 117.971 119.914 -0.721 0.000 2.407 132 V HA -0.179 3.944 4.120 0.006 0.000 0.245 132 V C 2.377 177.866 176.094 -1.009 0.000 1.041 132 V CA 1.603 63.330 62.300 -0.956 0.000 1.040 132 V CB -1.060 30.157 31.823 -1.010 0.000 0.671 132 V HN 0.073 nan 8.190 nan 0.000 0.455 133 M N -0.205 118.792 119.600 -1.004 0.000 2.202 133 M HA -0.257 4.226 4.480 0.006 0.000 0.262 133 M C 2.196 177.940 176.300 -0.927 0.000 1.063 133 M CA 1.983 56.817 55.300 -0.778 0.000 1.097 133 M CB -0.459 31.883 32.600 -0.431 0.000 1.382 133 M HN 0.394 nan 8.290 nan 0.000 0.413 134 E N 0.619 119.953 120.200 -1.443 0.000 2.204 134 E HA -0.193 4.160 4.350 0.006 0.000 0.195 134 E C 1.518 177.789 176.600 -0.548 0.000 0.990 134 E CA 1.085 56.760 56.400 -1.208 0.000 0.821 134 E CB 0.191 29.181 29.700 -1.182 0.000 0.750 134 E HN 0.472 nan 8.360 nan 0.000 0.477 135 K N 0.259 120.350 120.400 -0.515 0.000 2.356 135 K HA 0.058 4.381 4.320 0.006 0.000 0.195 135 K C 0.781 177.293 176.600 -0.148 0.000 1.037 135 K CA 0.342 56.462 56.287 -0.278 0.000 1.014 135 K CB 0.931 33.280 32.500 -0.252 0.000 0.815 135 K HN 0.057 nan 8.250 nan 0.000 0.507 136 V N -2.415 117.376 119.914 -0.205 0.000 3.134 136 V HA 0.401 4.524 4.120 0.006 0.000 0.313 136 V C 1.343 177.431 176.094 -0.011 0.000 1.069 136 V CA -0.317 61.955 62.300 -0.047 0.000 1.048 136 V CB 1.180 32.978 31.823 -0.042 0.000 1.119 136 V HN 0.138 nan 8.190 nan 0.000 0.461 137 G N 0.667 109.487 108.800 0.034 0.000 2.408 137 G HA2 0.028 3.991 3.960 0.006 0.000 0.217 137 G HA3 0.028 3.991 3.960 0.006 0.000 0.217 137 G C 0.327 175.249 174.900 0.037 0.000 1.150 137 G CA 1.075 46.194 45.100 0.032 0.000 0.776 137 G HN 0.786 nan 8.290 nan 0.000 0.542 138 L N 1.790 123.042 121.223 0.049 0.000 2.427 138 L HA 0.536 4.879 4.340 0.006 0.000 0.264 138 L C -0.119 176.808 176.870 0.095 0.000 0.989 138 L CA -0.914 53.966 54.840 0.066 0.000 0.865 138 L CB 1.757 43.846 42.059 0.050 0.000 1.209 138 L HN 0.059 nan 8.230 nan 0.000 0.430 139 S N 3.680 119.447 115.700 0.113 0.000 2.525 139 S HA 0.870 5.343 4.470 0.006 0.000 0.278 139 S C -0.428 174.293 174.600 0.201 0.000 1.234 139 S CA -0.657 57.635 58.200 0.153 0.000 1.058 139 S CB 1.704 65.001 63.200 0.162 0.000 0.983 139 S HN 0.384 nan 8.310 nan 0.000 0.495 140 V N 1.866 121.909 119.914 0.216 0.000 2.577 140 V HA 0.769 4.893 4.120 0.006 0.000 0.303 140 V C 0.087 176.281 176.094 0.165 0.000 1.042 140 V CA -0.784 61.637 62.300 0.200 0.000 0.872 140 V CB 1.459 33.406 31.823 0.207 0.000 0.998 140 V HN 1.200 nan 8.190 nan 0.000 0.423 141 A N 4.159 127.037 122.820 0.097 0.000 2.305 141 A HA 0.829 5.152 4.320 0.006 0.000 0.322 141 A C -0.016 177.569 177.584 0.002 0.000 1.187 141 A CA -0.526 51.548 52.037 0.063 0.000 0.825 141 A CB 1.350 20.370 19.000 0.033 0.000 1.164 141 A HN 1.420 nan 8.150 nan 0.000 0.498 142 V N 0.520 120.444 119.914 0.017 0.000 3.096 142 V HA 0.470 4.593 4.120 0.006 0.000 0.306 142 V C 1.453 177.522 176.094 -0.042 0.000 1.088 142 V CA 0.326 62.617 62.300 -0.015 0.000 1.129 142 V CB 0.181 32.009 31.823 0.009 0.000 1.014 142 V HN 1.424 nan 8.190 nan 0.000 0.486 143 A N 2.117 124.902 122.820 -0.059 0.000 1.948 143 A HA -0.160 4.163 4.320 0.006 0.000 0.220 143 A C 1.463 179.019 177.584 -0.046 0.000 1.177 143 A CA 1.925 53.923 52.037 -0.065 0.000 0.636 143 A CB -0.803 18.166 19.000 -0.052 0.000 0.815 143 A HN 1.206 nan 8.150 nan 0.000 0.449 144 D N -0.899 119.484 120.400 -0.029 0.000 2.643 144 D HA 0.504 5.147 4.640 0.006 0.000 0.244 144 D C 0.375 176.666 176.300 -0.015 0.000 1.257 144 D CA 0.266 54.251 54.000 -0.026 0.000 0.831 144 D CB -0.657 40.131 40.800 -0.019 0.000 1.043 144 D HN 0.378 nan 8.370 nan 0.000 0.488 145 A N 0.485 123.302 122.820 -0.005 0.000 2.409 145 A HA 0.086 4.409 4.320 0.006 0.000 0.246 145 A C 0.486 178.084 177.584 0.025 0.000 1.099 145 A CA -0.325 51.729 52.037 0.029 0.000 0.789 145 A CB -0.077 18.947 19.000 0.040 0.000 1.053 145 A HN 0.521 nan 8.150 nan 0.000 0.503 146 H N 0.735 119.797 119.070 -0.013 0.000 3.064 146 H HA 0.013 4.574 4.556 0.008 0.000 0.329 146 H C -1.638 173.667 175.328 -0.039 0.000 1.020 146 H CA -0.661 55.373 56.048 -0.023 0.000 1.402 146 H CB 0.752 30.503 29.762 -0.018 0.000 1.379 146 H HN 0.218 nan 8.280 nan 0.000 0.594 147 P HA -0.132 nan 4.420 nan 0.000 0.219 147 P C 1.655 178.942 177.300 -0.021 0.000 1.146 147 P CA 1.040 64.037 63.100 -0.173 0.000 0.808 147 P CB 0.179 31.735 31.700 -0.240 0.000 0.779 148 L N -2.040 119.300 121.223 0.195 0.000 2.291 148 L HA -0.075 4.269 4.340 0.006 0.000 0.214 148 L C 2.170 179.018 176.870 -0.036 0.000 1.120 148 L CA 0.514 55.410 54.840 0.093 0.000 0.799 148 L CB -0.577 41.554 42.059 0.120 0.000 0.925 148 L HN 0.010 nan 8.230 nan 0.000 0.446 149 L N -0.152 121.081 121.223 0.017 0.000 2.131 149 L HA -0.063 4.281 4.340 0.006 0.000 0.206 149 L C 2.255 179.061 176.870 -0.107 0.000 1.087 149 L CA 1.373 56.166 54.840 -0.078 0.000 0.767 149 L CB -0.148 41.928 42.059 0.030 0.000 0.917 149 L HN 0.056 nan 8.230 nan 0.000 0.441 150 I N 0.567 121.100 120.570 -0.061 0.000 2.113 150 I HA -0.263 3.911 4.170 0.006 0.000 0.242 150 I C -0.412 175.649 176.117 -0.093 0.000 1.064 150 I CA 1.553 62.813 61.300 -0.067 0.000 1.320 150 I CB -1.563 36.399 38.000 -0.063 0.000 1.028 150 I HN 0.294 nan 8.210 nan 0.000 0.406 151 P HA -0.049 nan 4.420 nan 0.000 0.237 151 P C 1.117 178.325 177.300 -0.154 0.000 1.178 151 P CA 1.025 64.056 63.100 -0.114 0.000 0.766 151 P CB -0.074 31.560 31.700 -0.109 0.000 0.876 152 R N -0.425 119.913 120.500 -0.269 0.000 2.200 152 R HA 0.242 4.585 4.340 0.006 0.000 0.208 152 R C 1.072 177.297 176.300 -0.125 0.000 1.033 152 R CA 0.199 56.032 56.100 -0.444 0.000 1.000 152 R CB -0.294 29.259 30.300 -1.246 0.000 0.906 152 R HN 0.119 nan 8.270 nan 0.000 0.462 153 A N 1.314 124.132 122.820 -0.004 0.000 2.322 153 A HA 0.095 4.418 4.320 0.006 0.000 0.269 153 A C 0.242 177.907 177.584 0.136 0.000 1.094 153 A CA -0.566 51.567 52.037 0.159 0.000 0.807 153 A CB 0.498 19.578 19.000 0.133 0.000 1.047 153 A HN 0.024 nan 8.150 nan 0.000 0.487 154 D N -0.839 119.667 120.400 0.177 0.000 2.117 154 D HA -0.071 4.573 4.640 0.006 0.000 0.197 154 D C -0.236 176.187 176.300 0.204 0.000 0.987 154 D CA 2.089 56.185 54.000 0.161 0.000 0.829 154 D CB -0.016 40.873 40.800 0.149 0.000 0.961 154 D HN 0.527 nan 8.370 nan 0.000 0.460 155 Y N 0.152 120.483 120.300 0.053 0.000 2.457 155 Y HA 0.385 4.939 4.550 0.008 0.000 0.343 155 Y C -1.283 174.634 175.900 0.029 0.000 0.994 155 Y CA -1.022 57.098 58.100 0.033 0.000 1.031 155 Y CB 1.636 40.111 38.460 0.025 0.000 1.246 155 Y HN -0.395 nan 8.280 nan 0.000 0.449 156 V N 5.562 125.126 119.914 -0.582 0.000 2.370 156 V HA 0.331 4.454 4.120 0.006 0.000 0.283 156 V C 0.102 175.682 176.094 -0.856 0.000 1.023 156 V CA -0.594 61.409 62.300 -0.496 0.000 0.857 156 V CB 1.431 33.092 31.823 -0.270 0.000 0.985 156 V HN 0.903 nan 8.190 nan 0.000 0.443 157 T N 2.648 116.887 114.554 -0.525 0.000 2.900 157 T HA 0.215 4.568 4.350 0.006 0.000 0.307 157 T C 1.041 175.590 174.700 -0.252 0.000 1.065 157 T CA -0.239 61.627 62.100 -0.391 0.000 1.105 157 T CB 0.994 69.782 68.868 -0.132 0.000 0.979 157 T HN 0.502 nan 8.240 nan 0.000 0.544 158 R N 0.564 120.974 120.500 -0.149 0.000 2.119 158 R HA 0.266 4.609 4.340 0.006 0.000 0.222 158 R C 0.615 176.907 176.300 -0.012 0.000 1.088 158 R CA 0.658 56.735 56.100 -0.038 0.000 0.984 158 R CB -0.247 30.105 30.300 0.086 0.000 0.884 158 R HN 0.613 nan 8.270 nan 0.000 0.447 159 I N 0.794 121.347 120.570 -0.029 0.000 2.440 159 I HA 0.289 4.463 4.170 0.006 0.000 0.294 159 I C 0.576 176.688 176.117 -0.007 0.000 0.995 159 I CA -1.394 59.911 61.300 0.009 0.000 1.306 159 I CB 0.859 38.878 38.000 0.033 0.000 1.407 159 I HN 0.060 nan 8.210 nan 0.000 0.501 160 A N 4.283 127.109 122.820 0.009 0.000 2.366 160 A HA 0.544 4.867 4.320 0.006 0.000 0.249 160 A C 0.807 178.400 177.584 0.014 0.000 1.084 160 A CA -0.061 51.979 52.037 0.005 0.000 0.794 160 A CB -0.108 18.898 19.000 0.009 0.000 1.034 160 A HN 0.910 nan 8.150 nan 0.000 0.491 161 G N -0.919 107.889 108.800 0.013 0.000 2.321 161 G HA2 0.483 4.446 3.960 0.006 0.000 0.237 161 G HA3 0.483 4.446 3.960 0.006 0.000 0.237 161 G C 1.266 176.183 174.900 0.029 0.000 1.282 161 G CA 0.494 45.608 45.100 0.023 0.000 0.886 161 G HN 2.331 nan 8.290 nan 0.000 0.528 162 G N 1.860 110.685 108.800 0.042 0.000 2.184 162 G HA2 -0.283 3.681 3.960 0.006 0.000 0.264 162 G HA3 -0.283 3.681 3.960 0.006 0.000 0.264 162 G C 1.314 176.247 174.900 0.057 0.000 0.975 162 G CA 0.704 45.833 45.100 0.048 0.000 0.642 162 G HN 0.722 nan 8.290 nan 0.000 0.536 163 R N -0.279 120.253 120.500 0.053 0.000 2.437 163 R HA 0.435 4.779 4.340 0.006 0.000 0.257 163 R C 1.658 178.001 176.300 0.071 0.000 0.927 163 R CA 0.978 57.112 56.100 0.057 0.000 1.078 163 R CB 0.500 30.829 30.300 0.047 0.000 1.161 163 R HN 1.371 nan 8.270 nan 0.000 0.529 164 G N -0.155 108.687 108.800 0.071 0.000 2.200 164 G HA2 -0.191 3.772 3.960 0.006 0.000 0.145 164 G HA3 -0.191 3.772 3.960 0.006 0.000 0.145 164 G C 0.911 175.834 174.900 0.040 0.000 1.021 164 G CA 0.153 45.302 45.100 0.082 0.000 0.720 164 G HN 0.282 nan 8.290 nan 0.000 0.494 165 A N 0.006 122.837 122.820 0.018 0.000 1.908 165 A HA 0.204 4.527 4.320 0.006 0.000 0.218 165 A C 2.544 180.123 177.584 -0.008 0.000 1.181 165 A CA 2.655 54.682 52.037 -0.016 0.000 0.627 165 A CB -0.453 18.547 19.000 -0.001 0.000 0.818 165 A HN 1.051 nan 8.150 nan 0.000 0.445 166 V N -0.009 119.919 119.914 0.024 0.000 2.358 166 V HA -0.225 3.898 4.120 0.006 0.000 0.246 166 V C 2.663 178.774 176.094 0.028 0.000 1.047 166 V CA 2.306 64.622 62.300 0.027 0.000 1.035 166 V CB -0.802 31.046 31.823 0.041 0.000 0.658 166 V HN 0.658 nan 8.190 nan 0.000 0.452 167 R N 0.919 121.451 120.500 0.054 0.000 2.091 167 R HA -0.217 4.126 4.340 0.006 0.000 0.238 167 R C 2.213 178.552 176.300 0.065 0.000 1.136 167 R CA 2.248 58.401 56.100 0.088 0.000 0.959 167 R CB -0.689 29.699 30.300 0.146 0.000 0.856 167 R HN 0.671 nan 8.270 nan 0.000 0.437 168 E N -0.642 119.524 120.200 -0.057 0.000 2.085 168 E HA -0.154 4.199 4.350 0.006 0.000 0.194 168 E C 1.670 178.186 176.600 -0.141 0.000 0.994 168 E CA 1.677 57.870 56.400 -0.346 0.000 0.801 168 E CB 0.049 29.325 29.700 -0.706 0.000 0.743 168 E HN 0.245 nan 8.360 nan 0.000 0.453 169 V N 0.420 120.303 119.914 -0.052 0.000 2.358 169 V HA -0.295 3.828 4.120 0.006 0.000 0.246 169 V C 2.544 178.629 176.094 -0.015 0.000 1.047 169 V CA 1.550 63.839 62.300 -0.018 0.000 1.035 169 V CB -0.429 31.407 31.823 0.021 0.000 0.658 169 V HN 0.540 nan 8.190 nan 0.000 0.452 170 C N 0.167 119.470 119.300 0.004 0.000 2.429 170 C HA -0.160 4.303 4.460 0.006 0.000 0.277 170 C C 2.544 177.547 174.990 0.023 0.000 1.262 170 C CA 0.921 59.943 59.018 0.007 0.000 1.733 170 C CB -1.046 26.700 27.740 0.009 0.000 2.010 170 C HN 0.592 nan 8.230 nan 0.000 0.483 171 D N 0.553 120.992 120.400 0.066 0.000 2.117 171 D HA -0.111 4.532 4.640 0.006 0.000 0.197 171 D C 1.907 178.249 176.300 0.069 0.000 0.987 171 D CA 0.906 54.973 54.000 0.111 0.000 0.829 171 D CB -0.549 40.408 40.800 0.261 0.000 0.961 171 D HN 0.356 nan 8.370 nan 0.000 0.460 172 L N 0.673 121.909 121.223 0.022 0.000 2.017 172 L HA -0.109 4.235 4.340 0.006 0.000 0.208 172 L C 2.192 179.036 176.870 -0.044 0.000 1.073 172 L CA 1.409 56.222 54.840 -0.045 0.000 0.745 172 L CB -0.587 41.366 42.059 -0.177 0.000 0.894 172 L HN 0.006 nan 8.230 nan 0.000 0.432 173 L N -1.214 119.986 121.223 -0.037 0.000 2.012 173 L HA -0.252 4.092 4.340 0.006 0.000 0.210 173 L C 2.567 179.428 176.870 -0.015 0.000 1.073 173 L CA 1.461 56.284 54.840 -0.028 0.000 0.748 173 L CB -0.726 41.321 42.059 -0.021 0.000 0.891 173 L HN 0.319 nan 8.230 nan 0.000 0.431 174 L N -0.690 120.530 121.223 -0.005 0.000 2.056 174 L HA -0.225 4.119 4.340 0.006 0.000 0.207 174 L C 2.581 179.454 176.870 0.004 0.000 1.078 174 L CA 0.700 55.539 54.840 -0.001 0.000 0.749 174 L CB -0.467 41.594 42.059 0.003 0.000 0.901 174 L HN 0.238 nan 8.230 nan 0.000 0.433 175 L N 0.382 121.611 121.223 0.011 0.000 2.017 175 L HA -0.160 4.183 4.340 0.006 0.000 0.208 175 L C 2.638 179.507 176.870 -0.000 0.000 1.073 175 L CA 2.082 56.929 54.840 0.011 0.000 0.745 175 L CB -0.744 41.328 42.059 0.020 0.000 0.894 175 L HN 0.142 nan 8.230 nan 0.000 0.432 176 A N -1.209 121.604 122.820 -0.011 0.000 1.978 176 A HA -0.232 4.091 4.320 0.006 0.000 0.220 176 A C 2.092 179.670 177.584 -0.009 0.000 1.170 176 A CA 1.840 53.868 52.037 -0.015 0.000 0.636 176 A CB -0.535 18.448 19.000 -0.027 0.000 0.810 176 A HN 0.717 nan 8.150 nan 0.000 0.448 177 Q N -1.433 118.362 119.800 -0.008 0.000 2.320 177 Q HA 0.302 4.646 4.340 0.006 0.000 0.201 177 Q C 0.765 176.763 176.000 -0.003 0.000 0.910 177 Q CA 0.194 55.993 55.803 -0.006 0.000 0.946 177 Q CB 0.221 28.954 28.738 -0.008 0.000 1.062 177 Q HN 0.819 nan 8.270 nan 0.000 0.503 178 G N 2.077 110.876 108.800 -0.001 0.000 2.272 178 G HA2 -0.306 3.657 3.960 0.006 0.000 0.280 178 G HA3 -0.306 3.657 3.960 0.006 0.000 0.280 178 G C 0.318 175.220 174.900 0.003 0.000 1.067 178 G CA 0.600 45.702 45.100 0.002 0.000 0.902 178 G HN 0.351 nan 8.290 nan 0.000 0.500 179 K N -1.055 119.347 120.400 0.003 0.000 2.483 179 K HA 0.374 4.697 4.320 0.006 0.000 0.206 179 K C 1.315 177.919 176.600 0.008 0.000 1.086 179 K CA -0.560 55.728 56.287 0.002 0.000 1.052 179 K CB 0.798 33.295 32.500 -0.005 0.000 0.904 179 K HN 0.399 nan 8.250 nan 0.000 0.557 180 L N 0.000 121.232 121.223 0.015 0.000 2.949 180 L HA 0.000 4.343 4.340 0.006 0.000 0.249 180 L CA 0.000 54.857 54.840 0.028 0.000 0.813 180 L CB 0.000 42.079 42.059 0.034 0.000 0.961 180 L HN 0.000 nan 8.230 nan 0.000 0.502