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 2z0j_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRLRVDVIPG EHLAYPDVVL VVDVIRATTT AAAFLEAGAE ALYWTPSLES DATA SEQUENCE ALAFKDEDVV LAGETGGLKP PRFDLGNSPR EALSAQVAGR VVVMSTTNGT DATA SEQUENCE KAAHAAARTA KHVLLASLYN AHAAARLARE LATEEVAILC AGKEGRAGLD DATA SEQUENCE DLYTAGVLAE YLGFLGEVEP EDGARVALAV KRAYPDPLEA LSLSAAALAL DATA SEQUENCE KQVGLEADVP FCAQVAKSAA VPVLRGRVGE ALIFKRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 R N 2.222 122.731 120.500 0.015 0.000 2.570 2 R HA 0.441 4.781 4.340 0.000 0.000 0.277 2 R C -1.063 175.247 176.300 0.017 0.000 1.039 2 R CA -0.256 55.853 56.100 0.015 0.000 1.065 2 R CB 0.564 30.875 30.300 0.018 0.000 0.964 2 R HN 0.543 nan 8.270 nan 0.000 0.428 3 L N 3.442 124.672 121.223 0.011 0.000 2.372 3 L HA 0.405 4.745 4.340 0.000 0.000 0.274 3 L C -0.770 176.108 176.870 0.013 0.000 0.988 3 L CA -0.273 54.572 54.840 0.008 0.000 0.833 3 L CB 1.364 43.418 42.059 -0.009 0.000 1.236 3 L HN 0.573 nan 8.230 nan 0.000 0.410 4 R N 4.185 124.701 120.500 0.028 0.000 2.621 4 R HA 0.853 5.193 4.340 0.000 0.000 0.292 4 R C -2.020 174.307 176.300 0.045 0.000 0.969 4 R CA -0.652 55.472 56.100 0.040 0.000 0.887 4 R CB 2.084 32.423 30.300 0.065 0.000 1.180 4 R HN 0.493 nan 8.270 nan 0.000 0.450 5 V N 3.444 123.382 119.914 0.039 0.000 2.487 5 V HA 0.293 4.413 4.120 0.000 0.000 0.298 5 V C -1.079 175.051 176.094 0.060 0.000 1.028 5 V CA -0.837 61.489 62.300 0.042 0.000 0.860 5 V CB 1.942 33.775 31.823 0.016 0.000 0.991 5 V HN 0.774 nan 8.190 nan 0.000 0.427 6 D N 2.628 123.081 120.400 0.089 0.000 2.329 6 D HA 0.273 4.913 4.640 0.000 0.000 0.232 6 D C 0.995 177.338 176.300 0.070 0.000 1.088 6 D CA -0.224 53.834 54.000 0.096 0.000 0.835 6 D CB 2.041 42.945 40.800 0.174 0.000 1.078 6 D HN 0.404 nan 8.370 nan 0.000 0.495 7 V N 1.660 121.607 119.914 0.055 0.000 2.759 7 V HA 0.042 4.162 4.120 0.000 0.000 0.256 7 V C 0.829 176.954 176.094 0.051 0.000 1.080 7 V CA 0.938 63.266 62.300 0.047 0.000 1.101 7 V CB -1.058 30.789 31.823 0.040 0.000 0.698 7 V HN 0.519 nan 8.190 nan 0.000 0.477 8 I N -4.960 115.646 120.570 0.060 0.000 3.102 8 I HA 0.760 4.930 4.170 0.000 0.000 0.310 8 I C -3.179 172.986 176.117 0.080 0.000 1.246 8 I CA -2.670 58.668 61.300 0.063 0.000 0.979 8 I CB 1.660 39.695 38.000 0.058 0.000 1.267 8 I HN -0.210 nan 8.210 nan 0.000 0.451 9 P HA 0.530 nan 4.420 nan 0.000 0.276 9 P C -0.634 176.722 177.300 0.094 0.000 1.261 9 P CA -0.307 62.856 63.100 0.105 0.000 0.800 9 P CB 1.003 32.766 31.700 0.105 0.000 1.066 10 G N -0.355 108.492 108.800 0.080 0.000 2.753 10 G HA2 0.302 4.262 3.960 0.000 0.000 0.297 10 G HA3 0.302 4.262 3.960 0.000 0.000 0.297 10 G C 0.277 175.228 174.900 0.085 0.000 1.430 10 G CA -0.285 44.866 45.100 0.085 0.000 1.040 10 G HN 0.401 nan 8.290 nan 0.000 0.530 11 E N 0.773 121.097 120.200 0.207 0.000 2.130 11 E HA -0.260 4.090 4.350 0.000 0.000 0.196 11 E C 1.869 178.569 176.600 0.168 0.000 0.998 11 E CA 2.384 58.889 56.400 0.175 0.000 0.806 11 E CB 0.027 29.823 29.700 0.160 0.000 0.738 11 E HN 0.665 nan 8.360 nan 0.000 0.459 12 H N -0.513 118.573 119.070 0.025 0.000 2.553 12 H HA 0.159 4.715 4.556 0.000 0.000 0.265 12 H C 0.354 175.666 175.328 -0.028 0.000 0.964 12 H CA -0.126 55.924 56.048 0.003 0.000 1.156 12 H CB -0.673 29.087 29.762 -0.003 0.000 1.411 12 H HN 0.144 nan 8.280 nan 0.000 0.558 13 L N 1.790 122.693 121.223 -0.533 0.000 2.416 13 L HA 0.414 4.754 4.340 0.000 0.000 0.272 13 L C 0.553 177.172 176.870 -0.418 0.000 1.161 13 L CA -0.196 54.342 54.840 -0.502 0.000 0.845 13 L CB 0.802 42.592 42.059 -0.447 0.000 1.119 13 L HN 0.244 nan 8.230 nan 0.000 0.464 14 A N 3.302 125.809 122.820 -0.522 0.000 2.354 14 A HA 0.787 5.107 4.320 0.000 0.000 0.321 14 A C -1.540 175.559 177.584 -0.808 0.000 1.125 14 A CA -0.415 51.352 52.037 -0.449 0.000 0.799 14 A CB 1.061 19.945 19.000 -0.193 0.000 1.293 14 A HN 0.545 nan 8.150 nan 0.000 0.452 15 Y N 0.966 121.258 120.300 -0.012 0.000 2.329 15 Y HA 0.418 4.968 4.550 0.000 0.000 0.328 15 Y C -1.745 174.154 175.900 -0.003 0.000 0.992 15 Y CA -1.786 56.311 58.100 -0.004 0.000 1.151 15 Y CB 2.148 40.609 38.460 0.003 0.000 1.150 15 Y HN 0.563 nan 8.280 nan 0.000 0.450 16 P HA 0.009 nan 4.420 nan 0.000 0.240 16 P C -0.112 177.229 177.300 0.068 0.000 1.190 16 P CA 1.195 64.327 63.100 0.053 0.000 0.781 16 P CB 1.293 33.009 31.700 0.027 0.000 0.931 17 D N -1.174 119.289 120.400 0.105 0.000 3.208 17 D HA 0.108 4.748 4.640 0.000 0.000 0.138 17 D C -0.625 175.758 176.300 0.139 0.000 1.289 17 D CA -0.044 54.021 54.000 0.108 0.000 1.530 17 D CB 0.265 41.123 40.800 0.096 0.000 1.601 17 D HN -0.347 nan 8.370 nan 0.000 0.238 18 V N 1.480 121.478 119.914 0.141 0.000 2.539 18 V HA 0.567 4.687 4.120 0.000 0.000 0.292 18 V C -0.174 175.957 176.094 0.062 0.000 1.045 18 V CA -0.521 61.856 62.300 0.129 0.000 0.945 18 V CB 1.601 33.474 31.823 0.084 0.000 0.993 18 V HN 0.245 nan 8.190 nan 0.000 0.464 19 V N 6.020 125.941 119.914 0.012 0.000 2.531 19 V HA 0.449 4.569 4.120 0.000 0.000 0.301 19 V C -0.445 175.610 176.094 -0.065 0.000 1.034 19 V CA -0.524 61.720 62.300 -0.093 0.000 0.865 19 V CB 1.817 33.460 31.823 -0.300 0.000 0.995 19 V HN 0.628 nan 8.190 nan 0.000 0.424 20 L N 5.319 126.507 121.223 -0.059 0.000 2.255 20 L HA 0.514 4.854 4.340 0.000 0.000 0.289 20 L C -0.309 176.528 176.870 -0.055 0.000 1.046 20 L CA -0.491 54.325 54.840 -0.041 0.000 0.816 20 L CB 1.608 43.656 42.059 -0.019 0.000 1.197 20 L HN 0.385 nan 8.230 nan 0.000 0.427 21 V N 4.845 124.726 119.914 -0.054 0.000 2.465 21 V HA 0.328 4.448 4.120 0.000 0.000 0.279 21 V C 0.109 176.205 176.094 0.003 0.000 1.045 21 V CA -0.499 61.783 62.300 -0.031 0.000 0.938 21 V CB 1.817 33.631 31.823 -0.015 0.000 0.986 21 V HN 0.385 nan 8.190 nan 0.000 0.467 22 V N 4.011 123.944 119.914 0.031 0.000 2.444 22 V HA 0.517 4.637 4.120 0.000 0.000 0.294 22 V C -0.631 175.508 176.094 0.076 0.000 1.022 22 V CA -0.384 61.947 62.300 0.053 0.000 0.850 22 V CB 1.866 33.714 31.823 0.040 0.000 0.992 22 V HN 0.942 nan 8.190 nan 0.000 0.426 23 D N 3.728 124.187 120.400 0.098 0.000 2.429 23 D HA 0.170 4.810 4.640 0.000 0.000 0.255 23 D C 0.284 176.634 176.300 0.084 0.000 1.257 23 D CA -0.184 53.868 54.000 0.087 0.000 0.890 23 D CB 1.919 42.781 40.800 0.103 0.000 1.267 23 D HN 0.229 nan 8.370 nan 0.000 0.521 24 V N 3.187 123.144 119.914 0.072 0.000 2.548 24 V HA 0.180 4.300 4.120 0.000 0.000 0.249 24 V C 0.858 176.988 176.094 0.059 0.000 1.055 24 V CA 1.075 63.423 62.300 0.080 0.000 1.065 24 V CB 0.009 31.886 31.823 0.089 0.000 0.681 24 V HN 0.502 nan 8.190 nan 0.000 0.462 25 I N 0.789 121.379 120.570 0.034 0.000 2.460 25 I HA 0.413 4.583 4.170 0.000 0.000 0.277 25 I C 0.794 176.908 176.117 -0.004 0.000 1.057 25 I CA -0.008 61.297 61.300 0.009 0.000 1.179 25 I CB 0.724 38.721 38.000 -0.005 0.000 1.329 25 I HN 0.104 nan 8.210 nan 0.000 0.478 26 R N 2.750 123.244 120.500 -0.011 0.000 2.612 26 R HA 0.273 4.613 4.340 0.000 0.000 0.260 26 R C 2.020 178.336 176.300 0.026 0.000 0.943 26 R CA 0.436 56.532 56.100 -0.005 0.000 1.036 26 R CB 0.538 30.808 30.300 -0.050 0.000 1.520 26 R HN 0.629 nan 8.270 nan 0.000 0.563 27 A N 1.439 124.274 122.820 0.026 0.000 1.903 27 A HA -0.266 4.054 4.320 0.000 0.000 0.219 27 A C 2.173 179.936 177.584 0.298 0.000 1.191 27 A CA 2.621 54.711 52.037 0.088 0.000 0.638 27 A CB -1.029 17.922 19.000 -0.082 0.000 0.823 27 A HN 0.430 nan 8.150 nan 0.000 0.451 28 T N -3.997 110.719 114.554 0.270 0.000 2.951 28 T HA -0.060 4.290 4.350 0.000 0.000 0.268 28 T C 1.736 176.532 174.700 0.160 0.000 1.073 28 T CA 1.794 64.023 62.100 0.214 0.000 1.134 28 T CB -0.761 68.178 68.868 0.119 0.000 0.884 28 T HN 0.351 nan 8.240 nan 0.000 0.479 29 T N 2.279 116.920 114.554 0.144 0.000 2.737 29 T HA -0.090 4.260 4.350 0.000 0.000 0.265 29 T C 2.218 176.963 174.700 0.074 0.000 1.038 29 T CA 1.894 64.082 62.100 0.147 0.000 1.144 29 T CB -0.959 67.976 68.868 0.113 0.000 0.866 29 T HN 0.477 nan 8.240 nan 0.000 0.434 30 T N 2.053 116.613 114.554 0.010 0.000 2.759 30 T HA -0.059 4.291 4.350 0.000 0.000 0.269 30 T C 2.367 177.107 174.700 0.067 0.000 1.042 30 T CA 1.150 63.195 62.100 -0.091 0.000 1.140 30 T CB -0.553 68.272 68.868 -0.071 0.000 0.864 30 T HN 0.434 nan 8.240 nan 0.000 0.455 31 A N 1.514 124.484 122.820 0.251 0.000 1.883 31 A HA 0.095 4.415 4.320 0.000 0.000 0.217 31 A C 2.665 180.365 177.584 0.192 0.000 1.186 31 A CA 1.943 54.153 52.037 0.289 0.000 0.624 31 A CB -1.171 17.893 19.000 0.106 0.000 0.822 31 A HN 0.518 nan 8.150 nan 0.000 0.444 32 A N -0.272 122.649 122.820 0.169 0.000 1.902 32 A HA 0.178 4.498 4.320 0.000 0.000 0.217 32 A C 2.508 180.268 177.584 0.293 0.000 1.181 32 A CA 2.072 54.240 52.037 0.219 0.000 0.623 32 A CB -1.022 18.167 19.000 0.316 0.000 0.818 32 A HN 1.090 nan 8.150 nan 0.000 0.443 33 A N -1.086 121.880 122.820 0.243 0.000 1.908 33 A HA -0.039 4.281 4.320 0.000 0.000 0.218 33 A C 1.910 179.531 177.584 0.061 0.000 1.181 33 A CA 1.611 53.724 52.037 0.128 0.000 0.627 33 A CB -0.753 18.107 19.000 -0.233 0.000 0.818 33 A HN 0.440 nan 8.150 nan 0.000 0.445 34 F N 0.027 120.027 119.950 0.082 0.000 2.171 34 F HA -0.085 4.442 4.527 0.000 0.000 0.300 34 F C 2.087 177.925 175.800 0.064 0.000 1.090 34 F CA 1.081 59.117 58.000 0.060 0.000 1.293 34 F CB -0.428 38.608 39.000 0.059 0.000 1.013 34 F HN 0.103 nan 8.300 nan 0.000 0.486 35 L N -0.814 120.565 121.223 0.261 0.000 2.179 35 L HA -0.123 4.217 4.340 0.000 0.000 0.208 35 L C 2.346 179.297 176.870 0.135 0.000 1.096 35 L CA 1.071 56.008 54.840 0.163 0.000 0.779 35 L CB -0.584 41.546 42.059 0.118 0.000 0.922 35 L HN 0.031 nan 8.230 nan 0.000 0.443 36 E N 1.251 121.546 120.200 0.158 0.000 2.153 36 E HA -0.188 4.162 4.350 0.000 0.000 0.194 36 E C 1.970 178.646 176.600 0.125 0.000 0.988 36 E CA 1.398 57.882 56.400 0.140 0.000 0.811 36 E CB -0.040 29.789 29.700 0.215 0.000 0.746 36 E HN 0.348 nan 8.360 nan 0.000 0.466 37 A N -0.671 122.232 122.820 0.139 0.000 2.235 37 A HA 0.325 4.645 4.320 0.000 0.000 0.208 37 A C 1.713 179.360 177.584 0.105 0.000 1.172 37 A CA 0.946 53.055 52.037 0.120 0.000 0.786 37 A CB -0.674 18.405 19.000 0.133 0.000 0.804 37 A HN 0.533 nan 8.150 nan 0.000 0.479 38 G N -2.085 106.776 108.800 0.101 0.000 2.141 38 G HA2 0.124 4.084 3.960 0.000 0.000 0.231 38 G HA3 0.124 4.084 3.960 0.000 0.000 0.231 38 G C 0.401 175.340 174.900 0.064 0.000 0.984 38 G CA 0.181 45.325 45.100 0.072 0.000 0.660 38 G HN 1.588 nan 8.290 nan 0.000 0.525 39 A N 0.143 123.014 122.820 0.085 0.000 2.531 39 A HA 0.537 4.857 4.320 0.000 0.000 0.236 39 A C 1.290 178.887 177.584 0.021 0.000 1.062 39 A CA 1.335 53.397 52.037 0.040 0.000 0.760 39 A CB 0.288 19.307 19.000 0.031 0.000 0.995 39 A HN 0.783 nan 8.150 nan 0.000 0.501 40 E N 1.359 121.554 120.200 -0.009 0.000 2.106 40 E HA 0.136 4.486 4.350 0.000 0.000 0.192 40 E C 0.568 177.169 176.600 0.001 0.000 0.984 40 E CA 1.262 57.660 56.400 -0.004 0.000 0.806 40 E CB 0.020 29.710 29.700 -0.016 0.000 0.750 40 E HN 0.906 nan 8.360 nan 0.000 0.458 41 A N -0.058 122.743 122.820 -0.032 0.000 2.610 41 A HA 0.579 4.899 4.320 0.000 0.000 0.291 41 A C -1.733 175.820 177.584 -0.051 0.000 1.086 41 A CA -0.706 51.331 52.037 0.001 0.000 0.677 41 A CB 1.362 20.391 19.000 0.049 0.000 1.278 41 A HN 0.172 nan 8.150 nan 0.000 0.414 42 L N 1.569 122.839 121.223 0.078 0.000 2.349 42 L HA 0.532 4.872 4.340 0.000 0.000 0.278 42 L C -1.620 175.461 176.870 0.352 0.000 0.996 42 L CA -0.684 54.223 54.840 0.111 0.000 0.825 42 L CB 1.424 43.575 42.059 0.152 0.000 1.243 42 L HN 0.735 nan 8.230 nan 0.000 0.412 43 Y N 2.398 122.739 120.300 0.069 0.000 2.335 43 Y HA 0.232 4.782 4.550 0.000 0.000 0.339 43 Y C -0.432 175.643 175.900 0.292 0.000 0.987 43 Y CA -1.287 56.843 58.100 0.050 0.000 1.140 43 Y CB 1.225 39.512 38.460 -0.287 0.000 1.173 43 Y HN 0.443 nan 8.280 nan 0.000 0.486 44 W N 3.459 124.913 121.300 0.257 0.000 2.316 44 W HA 0.448 5.108 4.660 -0.000 0.000 0.308 44 W C 0.106 176.746 176.519 0.202 0.000 1.106 44 W CA -1.095 56.389 57.345 0.232 0.000 1.262 44 W CB 1.309 30.973 29.460 0.341 0.000 1.233 44 W HN 0.426 nan 8.180 nan 0.000 0.447 45 T N 1.571 116.261 114.554 0.227 0.000 2.912 45 T HA 0.469 4.819 4.350 0.000 0.000 0.288 45 T C -2.241 172.527 174.700 0.113 0.000 1.030 45 T CA -2.311 59.914 62.100 0.208 0.000 1.020 45 T CB 2.910 71.909 68.868 0.218 0.000 1.056 45 T HN 0.005 nan 8.240 nan 0.000 0.480 46 P HA 0.127 nan 4.420 nan 0.000 0.236 46 P C 0.226 177.530 177.300 0.007 0.000 1.177 46 P CA 0.376 63.492 63.100 0.026 0.000 0.773 46 P CB 0.213 31.909 31.700 -0.008 0.000 0.878 47 S N -2.836 112.893 115.700 0.048 0.000 2.656 47 S HA 0.321 4.791 4.470 0.000 0.000 0.273 47 S C 0.615 175.282 174.600 0.111 0.000 1.168 47 S CA -0.790 57.434 58.200 0.038 0.000 0.817 47 S CB 0.286 63.511 63.200 0.043 0.000 1.146 47 S HN -0.168 nan 8.310 nan 0.000 0.475 48 L N 0.810 122.089 121.223 0.094 0.000 2.083 48 L HA -0.028 4.312 4.340 0.000 0.000 0.209 48 L C 2.604 179.727 176.870 0.421 0.000 1.083 48 L CA 1.540 56.573 54.840 0.323 0.000 0.752 48 L CB -0.627 41.508 42.059 0.127 0.000 0.899 48 L HN 0.788 nan 8.230 nan 0.000 0.433 49 E N -0.688 119.644 120.200 0.220 0.000 2.152 49 E HA -0.166 4.184 4.350 0.000 0.000 0.192 49 E C 2.331 179.023 176.600 0.154 0.000 0.983 49 E CA 1.116 57.612 56.400 0.160 0.000 0.818 49 E CB -0.005 29.753 29.700 0.097 0.000 0.758 49 E HN 0.274 nan 8.360 nan 0.000 0.467 50 S N 0.542 116.344 115.700 0.171 0.000 2.382 50 S HA -0.134 4.336 4.470 0.000 0.000 0.228 50 S C 2.067 176.871 174.600 0.340 0.000 1.027 50 S CA 1.113 59.433 58.200 0.200 0.000 0.991 50 S CB -0.059 63.253 63.200 0.188 0.000 0.823 50 S HN 0.326 nan 8.310 nan 0.000 0.469 51 A N 1.197 124.224 122.820 0.344 0.000 1.897 51 A HA 0.149 4.469 4.320 0.000 0.000 0.215 51 A C 2.150 179.917 177.584 0.305 0.000 1.181 51 A CA 1.111 53.381 52.037 0.387 0.000 0.620 51 A CB -0.765 18.479 19.000 0.407 0.000 0.821 51 A HN 0.553 nan 8.150 nan 0.000 0.443 52 L N -0.504 120.810 121.223 0.151 0.000 2.265 52 L HA -0.182 4.158 4.340 0.000 0.000 0.215 52 L C 2.856 179.753 176.870 0.044 0.000 1.117 52 L CA 0.727 55.568 54.840 0.001 0.000 0.782 52 L CB -0.359 41.681 42.059 -0.030 0.000 0.914 52 L HN 0.444 nan 8.230 nan 0.000 0.441 53 A N -0.736 122.122 122.820 0.065 0.000 2.178 53 A HA -0.154 4.166 4.320 0.000 0.000 0.218 53 A C 1.641 179.120 177.584 -0.174 0.000 1.157 53 A CA 1.269 53.254 52.037 -0.087 0.000 0.689 53 A CB -0.603 18.289 19.000 -0.179 0.000 0.787 53 A HN 0.426 nan 8.150 nan 0.000 0.465 54 F N -0.216 119.745 119.950 0.019 0.000 2.695 54 F HA 0.113 4.640 4.527 0.000 0.000 0.303 54 F C 2.055 177.844 175.800 -0.020 0.000 1.091 54 F CA 0.489 58.507 58.000 0.031 0.000 1.300 54 F CB 0.215 39.267 39.000 0.087 0.000 1.071 54 F HN 0.306 nan 8.300 nan 0.000 0.578 55 K N 0.078 120.531 120.400 0.087 0.000 2.103 55 K HA -0.197 4.123 4.320 0.000 0.000 0.207 55 K C 0.635 177.234 176.600 -0.002 0.000 1.048 55 K CA 2.150 58.437 56.287 -0.001 0.000 0.930 55 K CB -0.363 32.103 32.500 -0.057 0.000 0.716 55 K HN 0.089 nan 8.250 nan 0.000 0.444 56 D N 0.773 121.175 120.400 0.002 0.000 2.355 56 D HA -0.016 4.624 4.640 0.000 0.000 0.218 56 D C 0.278 176.587 176.300 0.014 0.000 1.004 56 D CA 0.578 54.576 54.000 -0.003 0.000 0.880 56 D CB 0.036 40.828 40.800 -0.013 0.000 0.911 56 D HN 0.325 nan 8.370 nan 0.000 0.528 57 E N 0.907 121.133 120.200 0.044 0.000 2.345 57 E HA 0.056 4.406 4.350 0.000 0.000 0.259 57 E C -0.530 176.093 176.600 0.039 0.000 1.117 57 E CA -0.512 55.929 56.400 0.068 0.000 0.913 57 E CB 0.723 30.520 29.700 0.161 0.000 1.057 57 E HN -0.284 nan 8.360 nan 0.000 0.432 58 D N 2.258 122.676 120.400 0.030 0.000 2.498 58 D HA 0.188 4.828 4.640 0.000 0.000 0.229 58 D C -0.846 175.436 176.300 -0.029 0.000 1.188 58 D CA -0.017 53.983 54.000 -0.000 0.000 1.028 58 D CB -0.754 40.046 40.800 0.001 0.000 1.087 58 D HN 0.271 nan 8.370 nan 0.000 0.510 59 V N 0.021 119.908 119.914 -0.044 0.000 3.181 59 V HA 0.676 4.796 4.120 0.000 0.000 0.307 59 V C -0.887 175.149 176.094 -0.097 0.000 1.310 59 V CA -0.920 61.321 62.300 -0.100 0.000 1.067 59 V CB 1.988 33.733 31.823 -0.130 0.000 1.081 59 V HN -0.094 nan 8.190 nan 0.000 0.453 60 V N 1.682 121.513 119.914 -0.138 0.000 2.487 60 V HA 0.539 4.659 4.120 0.000 0.000 0.298 60 V C -0.410 175.601 176.094 -0.139 0.000 1.028 60 V CA -0.391 61.838 62.300 -0.118 0.000 0.860 60 V CB 1.378 33.131 31.823 -0.117 0.000 0.991 60 V HN 0.759 nan 8.190 nan 0.000 0.427 61 L N 4.544 125.707 121.223 -0.100 0.000 2.282 61 L HA 0.859 5.199 4.340 0.000 0.000 0.288 61 L C 0.280 177.225 176.870 0.125 0.000 1.033 61 L CA -0.141 54.654 54.840 -0.074 0.000 0.807 61 L CB 1.560 43.437 42.059 -0.303 0.000 1.209 61 L HN 0.774 nan 8.230 nan 0.000 0.423 62 A N 2.391 125.360 122.820 0.247 0.000 2.454 62 A HA 1.007 5.327 4.320 0.000 0.000 0.302 62 A C -0.252 177.495 177.584 0.271 0.000 1.079 62 A CA -0.046 52.183 52.037 0.320 0.000 0.731 62 A CB 1.988 21.138 19.000 0.251 0.000 1.299 62 A HN 0.791 nan 8.150 nan 0.000 0.413 63 G N -0.020 108.790 108.800 0.017 0.000 2.320 63 G HA2 0.648 4.608 3.960 0.000 0.000 0.296 63 G HA3 0.648 4.608 3.960 0.000 0.000 0.296 63 G C -1.692 173.030 174.900 -0.297 0.000 1.306 63 G CA 0.081 45.024 45.100 -0.263 0.000 0.836 63 G HN 1.539 nan 8.290 nan 0.000 0.517 64 E N -1.802 118.210 120.200 -0.314 0.000 2.390 64 E HA 0.689 5.039 4.350 0.000 0.000 0.280 64 E C -0.938 175.536 176.600 -0.210 0.000 0.992 64 E CA -0.717 55.544 56.400 -0.232 0.000 0.790 64 E CB 1.629 31.236 29.700 -0.155 0.000 1.248 64 E HN 1.014 nan 8.360 nan 0.000 0.447 65 T N -1.007 113.450 114.554 -0.161 0.000 3.050 65 T HA 0.584 4.934 4.350 0.000 0.000 0.310 65 T C 0.719 175.367 174.700 -0.088 0.000 0.978 65 T CA -0.591 61.436 62.100 -0.121 0.000 1.013 65 T CB 0.911 69.707 68.868 -0.119 0.000 1.000 65 T HN 1.652 nan 8.240 nan 0.000 0.447 66 G N 1.500 110.256 108.800 -0.073 0.000 2.249 66 G HA2 0.123 4.083 3.960 0.000 0.000 0.273 66 G HA3 0.123 4.083 3.960 0.000 0.000 0.273 66 G C 1.270 176.134 174.900 -0.060 0.000 1.036 66 G CA 0.788 45.854 45.100 -0.057 0.000 0.824 66 G HN 2.449 nan 8.290 nan 0.000 0.504 67 G N -1.952 106.804 108.800 -0.074 0.000 2.253 67 G HA2 -0.250 3.711 3.960 0.000 0.000 0.251 67 G HA3 -0.250 3.711 3.960 0.000 0.000 0.251 67 G C 0.483 175.337 174.900 -0.076 0.000 0.998 67 G CA 0.637 45.694 45.100 -0.073 0.000 0.621 67 G HN 1.346 nan 8.290 nan 0.000 0.524 68 L N 0.933 122.111 121.223 -0.076 0.000 2.334 68 L HA 0.454 4.794 4.340 0.000 0.000 0.277 68 L C 0.918 177.731 176.870 -0.094 0.000 1.075 68 L CA -0.858 53.940 54.840 -0.070 0.000 0.804 68 L CB 1.474 43.501 42.059 -0.054 0.000 1.174 68 L HN 0.200 nan 8.230 nan 0.000 0.438 69 K N 4.052 124.407 120.400 -0.075 0.000 2.379 69 K HA 0.261 4.581 4.320 0.000 0.000 0.284 69 K C -2.335 174.223 176.600 -0.070 0.000 1.044 69 K CA -1.296 54.940 56.287 -0.085 0.000 0.974 69 K CB 0.803 33.293 32.500 -0.016 0.000 0.962 69 K HN 0.211 nan 8.250 nan 0.000 0.474 70 P HA 0.070 nan 4.420 nan 0.000 0.269 70 P C -2.289 175.098 177.300 0.144 0.000 1.215 70 P CA -1.243 61.814 63.100 -0.073 0.000 0.780 70 P CB 0.260 31.751 31.700 -0.349 0.000 0.898 71 P HA -0.181 nan 4.420 nan 0.000 0.217 71 P C 0.876 178.268 177.300 0.154 0.000 1.162 71 P CA 1.786 64.964 63.100 0.130 0.000 0.901 71 P CB -0.016 31.740 31.700 0.092 0.000 0.793 72 R N -2.589 118.036 120.500 0.209 0.000 2.388 72 R HA 0.199 4.539 4.340 0.000 0.000 0.247 72 R C -0.071 176.195 176.300 -0.058 0.000 0.931 72 R CA -0.293 55.848 56.100 0.068 0.000 1.082 72 R CB -0.212 30.087 30.300 -0.002 0.000 1.135 72 R HN 0.202 nan 8.270 nan 0.000 0.525 73 F N -0.040 119.916 119.950 0.011 0.000 2.399 73 F HA 0.151 4.678 4.527 0.000 0.000 0.328 73 F C 1.436 177.244 175.800 0.013 0.000 1.084 73 F CA -0.805 57.203 58.000 0.012 0.000 1.053 73 F CB 1.126 40.133 39.000 0.011 0.000 1.209 73 F HN -0.148 nan 8.300 nan 0.000 0.502 74 D N 1.294 121.758 120.400 0.108 0.000 2.162 74 D HA 0.049 4.689 4.640 0.000 0.000 0.203 74 D C 0.289 176.667 176.300 0.130 0.000 0.967 74 D CA 1.492 55.541 54.000 0.081 0.000 0.840 74 D CB 0.274 41.095 40.800 0.036 0.000 0.972 74 D HN 0.202 nan 8.370 nan 0.000 0.482 75 L N -1.223 120.116 121.223 0.195 0.000 2.359 75 L HA 0.549 4.889 4.340 0.000 0.000 0.256 75 L C 0.840 177.801 176.870 0.151 0.000 1.026 75 L CA -1.071 53.871 54.840 0.169 0.000 0.828 75 L CB 2.253 44.450 42.059 0.230 0.000 1.406 75 L HN -0.130 nan 8.230 nan 0.000 0.413 76 G N -0.695 108.148 108.800 0.071 0.000 2.630 76 G HA2 0.093 4.053 3.960 0.000 0.000 0.223 76 G HA3 0.093 4.053 3.960 0.000 0.000 0.223 76 G C -0.046 174.855 174.900 0.001 0.000 1.434 76 G CA -0.080 45.022 45.100 0.004 0.000 1.057 76 G HN 0.589 nan 8.290 nan 0.000 0.570 77 N N -0.872 117.796 118.700 -0.053 0.000 2.275 77 N HA 0.104 4.844 4.740 0.000 0.000 0.236 77 N C 0.212 175.646 175.510 -0.127 0.000 1.154 77 N CA -0.252 52.761 53.050 -0.062 0.000 0.866 77 N CB 0.321 38.760 38.487 -0.081 0.000 1.093 77 N HN 0.289 nan 8.380 nan 0.000 0.515 78 S N 0.902 116.507 115.700 -0.158 0.000 2.505 78 S HA 0.239 4.709 4.470 0.000 0.000 0.276 78 S C -1.286 173.075 174.600 -0.399 0.000 1.274 78 S CA -1.239 56.818 58.200 -0.237 0.000 1.053 78 S CB 0.900 63.979 63.200 -0.201 0.000 0.919 78 S HN 0.177 nan 8.310 nan 0.000 0.490 79 P HA -0.115 nan 4.420 nan 0.000 0.219 79 P C 1.400 178.025 177.300 -1.125 0.000 1.150 79 P CA 0.705 63.303 63.100 -0.836 0.000 0.814 79 P CB 0.083 31.257 31.700 -0.877 0.000 0.787 80 R N 0.784 120.627 120.500 -1.095 0.000 2.092 80 R HA -0.110 4.230 4.340 0.000 0.000 0.231 80 R C 2.151 178.206 176.300 -0.409 0.000 1.119 80 R CA 1.346 56.988 56.100 -0.763 0.000 0.970 80 R CB -0.209 29.857 30.300 -0.389 0.000 0.864 80 R HN 0.199 nan 8.270 nan 0.000 0.440 81 E N -0.071 119.918 120.200 -0.353 0.000 2.106 81 E HA -0.152 4.198 4.350 0.000 0.000 0.192 81 E C 1.946 178.393 176.600 -0.255 0.000 0.984 81 E CA 1.040 57.306 56.400 -0.223 0.000 0.806 81 E CB -0.072 29.532 29.700 -0.161 0.000 0.750 81 E HN 0.405 nan 8.360 nan 0.000 0.458 82 A N 1.653 124.188 122.820 -0.476 0.000 1.877 82 A HA -0.170 4.150 4.320 0.000 0.000 0.216 82 A C 2.215 179.563 177.584 -0.393 0.000 1.186 82 A CA 1.048 52.628 52.037 -0.761 0.000 0.620 82 A CB -0.594 17.432 19.000 -1.624 0.000 0.822 82 A HN 0.216 nan 8.150 nan 0.000 0.443 83 L N 0.811 121.834 121.223 -0.333 0.000 2.127 83 L HA -0.127 4.213 4.340 0.000 0.000 0.211 83 L C 2.371 179.224 176.870 -0.029 0.000 1.089 83 L CA 2.628 57.400 54.840 -0.115 0.000 0.757 83 L CB -0.330 41.706 42.059 -0.040 0.000 0.899 83 L HN 0.474 nan 8.230 nan 0.000 0.434 84 S N -1.415 114.252 115.700 -0.054 0.000 2.556 84 S HA 0.454 4.924 4.470 0.000 0.000 0.216 84 S C 0.961 175.570 174.600 0.015 0.000 0.970 84 S CA -0.127 58.070 58.200 -0.006 0.000 0.912 84 S CB -0.482 62.710 63.200 -0.013 0.000 0.790 84 S HN 0.402 nan 8.310 nan 0.000 0.504 85 A N 1.658 124.496 122.820 0.029 0.000 2.366 85 A HA 0.419 4.739 4.320 0.000 0.000 0.249 85 A C 0.464 178.101 177.584 0.087 0.000 1.084 85 A CA -0.345 51.740 52.037 0.080 0.000 0.794 85 A CB 0.164 19.268 19.000 0.174 0.000 1.034 85 A HN 0.333 nan 8.150 nan 0.000 0.491 86 Q N 1.302 121.145 119.800 0.071 0.000 2.844 86 Q HA 0.236 4.576 4.340 0.000 0.000 0.235 86 Q C 0.675 176.708 176.000 0.056 0.000 1.336 86 Q CA 0.195 56.030 55.803 0.054 0.000 1.026 86 Q CB 0.384 29.143 28.738 0.035 0.000 1.513 86 Q HN 0.822 nan 8.270 nan 0.000 0.577 87 V N -2.114 117.846 119.914 0.077 0.000 3.432 87 V HA 0.470 4.590 4.120 0.000 0.000 0.298 87 V C 0.768 176.887 176.094 0.042 0.000 1.464 87 V CA -0.306 62.029 62.300 0.059 0.000 1.046 87 V CB 0.277 32.170 31.823 0.117 0.000 0.887 87 V HN 0.340 nan 8.190 nan 0.000 0.441 88 A N 1.218 124.066 122.820 0.046 0.000 2.548 88 A HA 0.490 4.810 4.320 0.000 0.000 0.247 88 A C 1.717 179.312 177.584 0.017 0.000 1.067 88 A CA 0.957 53.016 52.037 0.037 0.000 0.757 88 A CB -0.770 18.252 19.000 0.036 0.000 0.996 88 A HN 2.070 nan 8.150 nan 0.000 0.504 89 G N 1.967 110.775 108.800 0.013 0.000 2.168 89 G HA2 -0.231 3.729 3.960 0.000 0.000 0.263 89 G HA3 -0.231 3.729 3.960 0.000 0.000 0.263 89 G C 0.408 175.299 174.900 -0.016 0.000 0.977 89 G CA 0.659 45.760 45.100 0.002 0.000 0.659 89 G HN 0.837 nan 8.290 nan 0.000 0.533 90 R N -0.670 119.813 120.500 -0.028 0.000 2.758 90 R HA 0.664 5.004 4.340 0.000 0.000 0.265 90 R C -0.104 176.126 176.300 -0.116 0.000 1.016 90 R CA -0.826 55.236 56.100 -0.064 0.000 1.040 90 R CB 1.446 31.708 30.300 -0.062 0.000 1.152 90 R HN 0.118 nan 8.270 nan 0.000 0.503 91 V N 2.062 121.869 119.914 -0.177 0.000 2.407 91 V HA 0.224 4.344 4.120 0.000 0.000 0.278 91 V C -0.029 175.846 176.094 -0.366 0.000 1.037 91 V CA -0.579 61.531 62.300 -0.316 0.000 0.900 91 V CB 1.665 33.218 31.823 -0.451 0.000 0.983 91 V HN 0.353 nan 8.190 nan 0.000 0.459 92 V N 6.143 125.815 119.914 -0.404 0.000 2.398 92 V HA 0.393 4.513 4.120 0.000 0.000 0.286 92 V C -0.088 175.769 176.094 -0.395 0.000 1.026 92 V CA -0.600 61.429 62.300 -0.452 0.000 0.868 92 V CB 1.862 33.245 31.823 -0.734 0.000 0.982 92 V HN 0.589 nan 8.190 nan 0.000 0.443 93 V N 6.383 126.111 119.914 -0.311 0.000 2.350 93 V HA 0.419 4.539 4.120 0.000 0.000 0.276 93 V C 0.083 176.153 176.094 -0.040 0.000 1.028 93 V CA -0.237 61.951 62.300 -0.186 0.000 0.860 93 V CB 1.276 32.969 31.823 -0.217 0.000 0.990 93 V HN 0.828 nan 8.190 nan 0.000 0.453 94 M N 3.926 123.559 119.600 0.054 0.000 2.066 94 M HA 0.316 4.796 4.480 0.000 0.000 0.340 94 M C 0.170 176.451 176.300 -0.031 0.000 1.053 94 M CA -0.036 55.293 55.300 0.048 0.000 0.983 94 M CB 1.564 34.226 32.600 0.103 0.000 1.520 94 M HN 0.650 nan 8.290 nan 0.000 0.428 95 S N 2.772 118.476 115.700 0.008 0.000 2.439 95 S HA 0.367 4.837 4.470 0.000 0.000 0.282 95 S C -0.389 174.075 174.600 -0.227 0.000 1.170 95 S CA -0.132 58.026 58.200 -0.069 0.000 1.054 95 S CB 0.320 63.484 63.200 -0.060 0.000 0.956 95 S HN 0.742 nan 8.310 nan 0.000 0.490 96 T N 3.902 118.259 114.554 -0.328 0.000 3.186 96 T HA 0.309 4.659 4.350 0.000 0.000 0.320 96 T C 0.966 175.478 174.700 -0.313 0.000 0.955 96 T CA -0.544 61.313 62.100 -0.404 0.000 1.030 96 T CB 0.738 69.174 68.868 -0.721 0.000 1.013 96 T HN 0.555 nan 8.240 nan 0.000 0.454 97 T N 3.614 118.054 114.554 -0.189 0.000 2.737 97 T HA -0.068 4.282 4.350 0.000 0.000 0.265 97 T C 1.838 176.488 174.700 -0.083 0.000 1.038 97 T CA 1.406 63.441 62.100 -0.109 0.000 1.144 97 T CB -0.258 68.561 68.868 -0.081 0.000 0.866 97 T HN 0.727 nan 8.240 nan 0.000 0.434 98 N N 0.330 118.971 118.700 -0.098 0.000 2.216 98 N HA -0.071 4.669 4.740 0.000 0.000 0.183 98 N C 2.227 177.720 175.510 -0.028 0.000 1.017 98 N CA 0.887 53.909 53.050 -0.047 0.000 0.861 98 N CB -0.146 38.313 38.487 -0.047 0.000 0.986 98 N HN 0.397 nan 8.380 nan 0.000 0.428 99 G N -0.091 108.617 108.800 -0.154 0.000 2.421 99 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 99 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 99 G C 1.453 176.447 174.900 0.157 0.000 1.171 99 G CA 1.194 46.223 45.100 -0.118 0.000 0.775 99 G HN 0.265 nan 8.290 nan 0.000 0.543 100 T N 0.372 114.936 114.554 0.017 0.000 2.788 100 T HA -0.096 4.254 4.350 0.000 0.000 0.268 100 T C 2.212 177.170 174.700 0.431 0.000 1.044 100 T CA 1.580 63.917 62.100 0.395 0.000 1.139 100 T CB -0.137 68.904 68.868 0.288 0.000 0.867 100 T HN 0.446 nan 8.240 nan 0.000 0.454 101 K N 1.103 121.630 120.400 0.211 0.000 2.063 101 K HA -0.063 4.257 4.320 0.000 0.000 0.208 101 K C 2.443 179.163 176.600 0.200 0.000 1.048 101 K CA 1.360 57.748 56.287 0.169 0.000 0.928 101 K CB -0.306 32.243 32.500 0.081 0.000 0.713 101 K HN 0.282 nan 8.250 nan 0.000 0.442 102 A N 0.886 123.818 122.820 0.187 0.000 1.872 102 A HA 0.010 4.330 4.320 0.000 0.000 0.214 102 A C 2.343 180.032 177.584 0.174 0.000 1.187 102 A CA 1.573 53.705 52.037 0.159 0.000 0.614 102 A CB -0.803 18.277 19.000 0.134 0.000 0.826 102 A HN 0.484 nan 8.150 nan 0.000 0.442 103 A N -0.824 122.152 122.820 0.260 0.000 1.902 103 A HA -0.164 4.156 4.320 0.000 0.000 0.217 103 A C 1.952 179.629 177.584 0.155 0.000 1.181 103 A CA 1.958 54.134 52.037 0.231 0.000 0.623 103 A CB -0.911 18.330 19.000 0.402 0.000 0.818 103 A HN 0.670 nan 8.150 nan 0.000 0.443 104 H N -0.445 118.739 119.070 0.190 0.000 2.353 104 H HA 0.011 4.567 4.556 0.000 0.000 0.300 104 H C 2.475 177.867 175.328 0.106 0.000 1.090 104 H CA 1.830 57.958 56.048 0.133 0.000 1.327 104 H CB -0.118 29.719 29.762 0.124 0.000 1.383 104 H HN 0.518 nan 8.280 nan 0.000 0.508 105 A N 0.713 123.675 122.820 0.238 0.000 1.883 105 A HA -0.193 4.128 4.320 0.000 0.000 0.217 105 A C 2.532 180.228 177.584 0.186 0.000 1.186 105 A CA 1.882 54.033 52.037 0.190 0.000 0.624 105 A CB -1.227 17.878 19.000 0.175 0.000 0.822 105 A HN 0.498 nan 8.150 nan 0.000 0.444 106 A N -0.352 122.534 122.820 0.111 0.000 1.930 106 A HA 0.206 4.526 4.320 0.000 0.000 0.217 106 A C 2.425 180.051 177.584 0.069 0.000 1.175 106 A CA 1.909 53.956 52.037 0.015 0.000 0.627 106 A CB -0.952 17.896 19.000 -0.253 0.000 0.815 106 A HN 1.160 nan 8.150 nan 0.000 0.443 107 A N -0.273 122.571 122.820 0.039 0.000 2.178 107 A HA -0.116 4.204 4.320 0.000 0.000 0.218 107 A C 2.113 179.716 177.584 0.031 0.000 1.157 107 A CA 1.443 53.482 52.037 0.003 0.000 0.689 107 A CB -0.544 18.418 19.000 -0.064 0.000 0.787 107 A HN 0.609 nan 8.150 nan 0.000 0.465 108 R N -0.077 120.471 120.500 0.081 0.000 2.115 108 R HA -0.126 4.214 4.340 0.000 0.000 0.230 108 R C 1.703 178.040 176.300 0.062 0.000 1.111 108 R CA 2.175 58.321 56.100 0.076 0.000 0.976 108 R CB -0.168 30.190 30.300 0.096 0.000 0.870 108 R HN 0.588 nan 8.270 nan 0.000 0.445 109 T N -3.890 110.720 114.554 0.094 0.000 2.980 109 T HA 0.424 4.774 4.350 0.000 0.000 0.252 109 T C 0.578 175.323 174.700 0.075 0.000 0.962 109 T CA 0.049 62.196 62.100 0.077 0.000 0.932 109 T CB 0.201 69.117 68.868 0.081 0.000 1.188 109 T HN 0.229 nan 8.240 nan 0.000 0.500 110 A N 1.844 124.726 122.820 0.103 0.000 2.466 110 A HA 0.411 4.731 4.320 0.000 0.000 0.238 110 A C 1.257 178.819 177.584 -0.036 0.000 1.074 110 A CA -0.185 51.892 52.037 0.067 0.000 0.774 110 A CB 0.319 19.345 19.000 0.043 0.000 1.015 110 A HN 0.428 nan 8.150 nan 0.000 0.498 111 K N -0.078 120.275 120.400 -0.078 0.000 2.167 111 K HA 0.018 4.338 4.320 0.000 0.000 0.203 111 K C -0.181 176.068 176.600 -0.585 0.000 1.052 111 K CA 0.961 57.072 56.287 -0.293 0.000 0.956 111 K CB -0.008 32.327 32.500 -0.274 0.000 0.735 111 K HN 0.776 nan 8.250 nan 0.000 0.451 112 H N -0.780 118.287 119.070 -0.005 0.000 2.865 112 H HA 0.277 4.833 4.556 0.000 0.000 0.362 112 H C -1.329 173.987 175.328 -0.020 0.000 1.114 112 H CA -0.704 55.334 56.048 -0.016 0.000 1.208 112 H CB 2.026 31.780 29.762 -0.012 0.000 1.727 112 H HN -0.273 nan 8.280 nan 0.000 0.534 113 V N 4.547 124.513 119.914 0.088 0.000 2.407 113 V HA 0.242 4.362 4.120 0.000 0.000 0.291 113 V C -0.663 175.497 176.094 0.110 0.000 1.018 113 V CA -0.628 61.711 62.300 0.065 0.000 0.842 113 V CB 1.594 33.445 31.823 0.046 0.000 0.996 113 V HN 0.361 nan 8.190 nan 0.000 0.426 114 L N 5.605 126.860 121.223 0.053 0.000 2.346 114 L HA 0.595 4.935 4.340 0.000 0.000 0.274 114 L C -0.278 176.554 176.870 -0.064 0.000 1.007 114 L CA -0.328 54.523 54.840 0.018 0.000 0.818 114 L CB 1.869 43.925 42.059 -0.004 0.000 1.284 114 L HN 0.435 nan 8.230 nan 0.000 0.424 115 L N 3.043 124.167 121.223 -0.165 0.000 2.257 115 L HA 0.764 5.104 4.340 0.000 0.000 0.290 115 L C 0.069 176.875 176.870 -0.108 0.000 1.044 115 L CA -0.406 54.282 54.840 -0.254 0.000 0.810 115 L CB 1.140 42.854 42.059 -0.575 0.000 1.193 115 L HN 0.742 nan 8.230 nan 0.000 0.425 116 A N 2.990 125.783 122.820 -0.044 0.000 2.356 116 A HA 0.919 5.239 4.320 0.000 0.000 0.323 116 A C -0.322 177.294 177.584 0.054 0.000 1.119 116 A CA -0.381 51.663 52.037 0.011 0.000 0.790 116 A CB 1.831 20.839 19.000 0.014 0.000 1.273 116 A HN 0.698 nan 8.150 nan 0.000 0.452 117 S N 0.291 116.046 115.700 0.092 0.000 2.656 117 S HA 0.532 5.002 4.470 0.000 0.000 0.273 117 S C 0.416 175.107 174.600 0.151 0.000 1.168 117 S CA -0.659 57.620 58.200 0.132 0.000 0.817 117 S CB 0.282 63.591 63.200 0.183 0.000 1.146 117 S HN 0.525 nan 8.310 nan 0.000 0.475 118 L N -0.045 121.279 121.223 0.169 0.000 2.083 118 L HA -0.040 4.300 4.340 0.000 0.000 0.209 118 L C 2.393 179.380 176.870 0.196 0.000 1.083 118 L CA 1.654 56.599 54.840 0.175 0.000 0.752 118 L CB -0.625 41.541 42.059 0.178 0.000 0.899 118 L HN 0.849 nan 8.230 nan 0.000 0.433 119 Y N 1.996 122.333 120.300 0.062 0.000 2.193 119 Y HA -0.306 4.244 4.550 0.000 0.000 0.285 119 Y C 1.893 177.820 175.900 0.044 0.000 1.166 119 Y CA 2.066 60.182 58.100 0.027 0.000 1.181 119 Y CB -0.413 38.083 38.460 0.061 0.000 0.976 119 Y HN 0.456 nan 8.280 nan 0.000 0.520 120 N N -0.853 117.862 118.700 0.025 0.000 2.282 120 N HA 0.320 5.060 4.740 0.000 0.000 0.240 120 N C 1.304 176.831 175.510 0.027 0.000 1.182 120 N CA 0.422 53.429 53.050 -0.072 0.000 0.874 120 N CB 0.356 38.809 38.487 -0.058 0.000 1.126 120 N HN 0.191 nan 8.380 nan 0.000 0.516 121 A N 0.834 123.723 122.820 0.116 0.000 1.908 121 A HA -0.249 4.071 4.320 0.000 0.000 0.218 121 A C 2.083 179.812 177.584 0.241 0.000 1.181 121 A CA 1.287 53.451 52.037 0.211 0.000 0.627 121 A CB -1.090 18.094 19.000 0.306 0.000 0.818 121 A HN 0.645 nan 8.150 nan 0.000 0.445 122 H N -0.566 118.515 119.070 0.018 0.000 2.357 122 H HA -0.007 4.549 4.556 0.000 0.000 0.301 122 H C 2.344 177.553 175.328 -0.197 0.000 1.082 122 H CA 1.247 57.096 56.048 -0.331 0.000 1.342 122 H CB 0.011 29.491 29.762 -0.471 0.000 1.389 122 H HN 0.451 nan 8.280 nan 0.000 0.511 123 A N 1.062 123.782 122.820 -0.166 0.000 1.933 123 A HA -0.091 4.229 4.320 0.000 0.000 0.218 123 A C 2.610 180.108 177.584 -0.143 0.000 1.175 123 A CA 1.495 53.421 52.037 -0.184 0.000 0.628 123 A CB -0.878 18.058 19.000 -0.108 0.000 0.814 123 A HN 0.559 nan 8.150 nan 0.000 0.444 124 A N -0.196 122.579 122.820 -0.075 0.000 1.898 124 A HA 0.200 4.520 4.320 0.000 0.000 0.216 124 A C 2.483 180.036 177.584 -0.052 0.000 1.181 124 A CA 1.952 53.961 52.037 -0.046 0.000 0.620 124 A CB -0.918 18.080 19.000 -0.003 0.000 0.819 124 A HN 0.993 nan 8.150 nan 0.000 0.442 125 A N -0.380 122.416 122.820 -0.040 0.000 1.898 125 A HA -0.121 4.199 4.320 0.000 0.000 0.216 125 A C 2.259 179.779 177.584 -0.107 0.000 1.181 125 A CA 1.349 53.374 52.037 -0.021 0.000 0.620 125 A CB -0.460 18.608 19.000 0.114 0.000 0.819 125 A HN 0.492 nan 8.150 nan 0.000 0.442 126 R N -1.218 119.141 120.500 -0.235 0.000 2.081 126 R HA -0.122 4.218 4.340 0.000 0.000 0.235 126 R C 2.091 178.303 176.300 -0.147 0.000 1.131 126 R CA 1.510 57.472 56.100 -0.231 0.000 0.960 126 R CB -0.556 29.541 30.300 -0.338 0.000 0.856 126 R HN 0.498 nan 8.270 nan 0.000 0.436 127 L N 0.645 121.788 121.223 -0.133 0.000 2.093 127 L HA -0.042 4.298 4.340 0.000 0.000 0.208 127 L C 2.234 179.040 176.870 -0.108 0.000 1.085 127 L CA 1.769 56.543 54.840 -0.111 0.000 0.755 127 L CB -0.570 41.432 42.059 -0.096 0.000 0.904 127 L HN 0.087 nan 8.230 nan 0.000 0.435 128 A N -0.213 122.556 122.820 -0.085 0.000 1.902 128 A HA -0.266 4.054 4.320 0.000 0.000 0.217 128 A C 2.541 180.084 177.584 -0.067 0.000 1.181 128 A CA 1.881 53.876 52.037 -0.069 0.000 0.623 128 A CB -0.668 18.311 19.000 -0.034 0.000 0.818 128 A HN 0.529 nan 8.150 nan 0.000 0.443 129 R N -0.162 120.302 120.500 -0.059 0.000 2.081 129 R HA -0.171 4.169 4.340 0.000 0.000 0.235 129 R C 2.192 178.457 176.300 -0.058 0.000 1.131 129 R CA 1.758 57.831 56.100 -0.045 0.000 0.960 129 R CB -0.355 29.923 30.300 -0.038 0.000 0.856 129 R HN 0.697 nan 8.270 nan 0.000 0.436 130 E N 0.444 120.597 120.200 -0.079 0.000 2.085 130 E HA -0.211 4.139 4.350 0.000 0.000 0.194 130 E C 1.906 178.445 176.600 -0.101 0.000 0.994 130 E CA 1.462 57.813 56.400 -0.081 0.000 0.801 130 E CB -0.037 29.609 29.700 -0.090 0.000 0.743 130 E HN 0.461 nan 8.360 nan 0.000 0.453 131 L N 0.499 121.630 121.223 -0.154 0.000 2.209 131 L HA 0.120 4.460 4.340 0.000 0.000 0.207 131 L C 1.336 178.125 176.870 -0.135 0.000 1.094 131 L CA 0.141 54.833 54.840 -0.247 0.000 0.790 131 L CB -0.204 41.526 42.059 -0.549 0.000 0.932 131 L HN 0.052 nan 8.230 nan 0.000 0.447 132 A N 0.013 122.792 122.820 -0.068 0.000 2.386 132 A HA 0.362 4.682 4.320 0.000 0.000 0.248 132 A C 1.033 178.625 177.584 0.013 0.000 1.082 132 A CA 0.489 52.526 52.037 0.001 0.000 0.789 132 A CB 0.321 19.325 19.000 0.007 0.000 1.025 132 A HN 0.356 nan 8.150 nan 0.000 0.490 133 T N -2.427 112.148 114.554 0.035 0.000 3.010 133 T HA 0.146 4.496 4.350 0.000 0.000 0.252 133 T C 0.954 175.669 174.700 0.027 0.000 0.963 133 T CA 0.667 62.784 62.100 0.028 0.000 0.952 133 T CB -0.134 68.754 68.868 0.033 0.000 1.182 133 T HN 0.786 nan 8.240 nan 0.000 0.495 134 E N 0.653 120.873 120.200 0.034 0.000 2.441 134 E HA 0.346 4.696 4.350 0.000 0.000 0.212 134 E C 0.458 177.077 176.600 0.032 0.000 0.840 134 E CA -0.328 56.089 56.400 0.029 0.000 1.143 134 E CB 0.802 30.519 29.700 0.027 0.000 1.153 134 E HN 0.516 nan 8.360 nan 0.000 0.539 135 E N 0.442 120.667 120.200 0.042 0.000 2.378 135 E HA 0.343 4.693 4.350 0.000 0.000 0.283 135 E C -1.962 174.670 176.600 0.053 0.000 0.979 135 E CA -0.756 55.672 56.400 0.046 0.000 0.795 135 E CB 2.609 32.343 29.700 0.056 0.000 1.221 135 E HN 0.011 nan 8.360 nan 0.000 0.428 136 V N 2.486 122.426 119.914 0.043 0.000 2.378 136 V HA 0.702 4.822 4.120 0.000 0.000 0.288 136 V C -0.210 175.913 176.094 0.048 0.000 1.016 136 V CA -0.337 61.986 62.300 0.039 0.000 0.840 136 V CB 1.025 32.859 31.823 0.019 0.000 0.994 136 V HN 0.721 nan 8.190 nan 0.000 0.431 137 A N 6.264 129.123 122.820 0.066 0.000 2.324 137 A HA 0.921 5.241 4.320 0.000 0.000 0.330 137 A C -0.727 176.867 177.584 0.018 0.000 1.165 137 A CA -0.542 51.546 52.037 0.084 0.000 0.813 137 A CB 0.821 19.948 19.000 0.211 0.000 1.197 137 A HN 0.765 nan 8.150 nan 0.000 0.484 138 I N 2.160 122.741 120.570 0.019 0.000 2.389 138 I HA 0.273 4.443 4.170 0.000 0.000 0.288 138 I C -0.946 175.168 176.117 -0.005 0.000 0.999 138 I CA -0.572 60.722 61.300 -0.010 0.000 1.129 138 I CB 1.784 39.781 38.000 -0.004 0.000 1.288 138 I HN 0.524 nan 8.210 nan 0.000 0.444 139 L N 7.793 128.986 121.223 -0.050 0.000 2.262 139 L HA 0.479 4.819 4.340 0.000 0.000 0.288 139 L C -0.594 176.280 176.870 0.007 0.000 1.035 139 L CA -0.107 54.715 54.840 -0.031 0.000 0.820 139 L CB 0.699 42.673 42.059 -0.142 0.000 1.204 139 L HN 0.625 nan 8.230 nan 0.000 0.424 140 C N 4.720 124.039 119.300 0.032 0.000 2.415 140 C HA 0.528 4.988 4.460 0.000 0.000 0.369 140 C C 1.868 176.887 174.990 0.048 0.000 1.279 140 C CA -0.036 59.005 59.018 0.039 0.000 1.886 140 C CB 0.178 27.941 27.740 0.039 0.000 2.468 140 C HN 1.030 nan 8.230 nan 0.000 0.553 141 A N 3.479 126.330 122.820 0.053 0.000 1.930 141 A HA 0.373 4.693 4.320 0.000 0.000 0.217 141 A C 1.632 179.243 177.584 0.046 0.000 1.175 141 A CA 1.636 53.707 52.037 0.057 0.000 0.627 141 A CB -1.131 17.907 19.000 0.062 0.000 0.815 141 A HN 1.923 nan 8.150 nan 0.000 0.443 142 G N -0.876 107.946 108.800 0.038 0.000 2.574 142 G HA2 -0.286 3.674 3.960 0.000 0.000 0.282 142 G HA3 -0.286 3.674 3.960 0.000 0.000 0.282 142 G C 0.017 174.931 174.900 0.022 0.000 1.257 142 G CA 0.523 45.641 45.100 0.030 0.000 0.956 142 G HN 1.052 nan 8.290 nan 0.000 0.560 143 K N 0.400 120.811 120.400 0.019 0.000 2.619 143 K HA 0.445 4.765 4.320 0.000 0.000 0.251 143 K C -0.095 176.513 176.600 0.013 0.000 0.987 143 K CA 0.135 56.428 56.287 0.011 0.000 0.844 143 K CB 0.626 33.127 32.500 0.002 0.000 1.237 143 K HN 0.786 nan 8.250 nan 0.000 0.447 144 E N 2.394 122.603 120.200 0.014 0.000 2.269 144 E HA -0.280 4.070 4.350 0.000 0.000 0.223 144 E C 0.481 177.094 176.600 0.022 0.000 1.244 144 E CA 0.998 57.407 56.400 0.016 0.000 0.713 144 E CB -1.308 28.397 29.700 0.008 0.000 1.178 144 E HN 1.130 nan 8.360 nan 0.000 0.370 145 G N -0.240 108.578 108.800 0.030 0.000 2.176 145 G HA2 -0.356 3.604 3.960 0.000 0.000 0.253 145 G HA3 -0.356 3.604 3.960 0.000 0.000 0.253 145 G C 0.192 175.112 174.900 0.033 0.000 0.979 145 G CA 0.456 45.577 45.100 0.035 0.000 0.641 145 G HN 0.306 nan 8.290 nan 0.000 0.530 146 R N 0.119 120.635 120.500 0.027 0.000 2.670 146 R HA 0.723 5.063 4.340 0.000 0.000 0.289 146 R C 0.372 176.688 176.300 0.026 0.000 0.965 146 R CA -0.131 55.984 56.100 0.025 0.000 0.899 146 R CB 1.720 32.032 30.300 0.019 0.000 1.173 146 R HN 0.480 nan 8.270 nan 0.000 0.456 147 A N 1.135 123.972 122.820 0.028 0.000 2.371 147 A HA 0.540 4.860 4.320 0.000 0.000 0.257 147 A C 0.169 177.768 177.584 0.024 0.000 1.089 147 A CA -0.128 51.927 52.037 0.030 0.000 0.794 147 A CB 0.628 19.648 19.000 0.033 0.000 1.029 147 A HN 0.768 nan 8.150 nan 0.000 0.488 148 G N 0.322 109.137 108.800 0.025 0.000 2.379 148 G HA2 0.459 4.419 3.960 0.000 0.000 0.327 148 G HA3 0.459 4.419 3.960 0.000 0.000 0.327 148 G C 0.512 175.423 174.900 0.019 0.000 1.145 148 G CA -0.414 44.696 45.100 0.016 0.000 0.905 148 G HN 0.856 nan 8.290 nan 0.000 0.466 149 L N 1.886 123.111 121.223 0.003 0.000 2.042 149 L HA -0.099 4.241 4.340 0.000 0.000 0.210 149 L C 2.557 179.430 176.870 0.005 0.000 1.076 149 L CA 2.790 57.627 54.840 -0.005 0.000 0.749 149 L CB -0.304 41.718 42.059 -0.062 0.000 0.893 149 L HN 0.716 nan 8.230 nan 0.000 0.432 150 D N -1.499 118.893 120.400 -0.013 0.000 2.097 150 D HA -0.240 4.400 4.640 0.000 0.000 0.195 150 D C 1.550 177.897 176.300 0.079 0.000 0.989 150 D CA 1.706 55.714 54.000 0.013 0.000 0.827 150 D CB -0.795 39.996 40.800 -0.016 0.000 0.966 150 D HN 0.365 nan 8.370 nan 0.000 0.456 151 D N 0.408 120.841 120.400 0.055 0.000 2.144 151 D HA -0.039 4.601 4.640 0.000 0.000 0.200 151 D C 2.411 178.745 176.300 0.056 0.000 0.978 151 D CA 0.334 54.369 54.000 0.058 0.000 0.833 151 D CB -0.271 40.556 40.800 0.045 0.000 0.961 151 D HN 0.260 nan 8.370 nan 0.000 0.470 152 L N -0.181 121.076 121.223 0.057 0.000 2.093 152 L HA -0.187 4.153 4.340 0.000 0.000 0.208 152 L C 2.422 179.316 176.870 0.040 0.000 1.085 152 L CA 0.818 55.684 54.840 0.044 0.000 0.755 152 L CB -0.305 41.784 42.059 0.050 0.000 0.904 152 L HN 0.056 nan 8.230 nan 0.000 0.435 153 Y N 0.650 120.939 120.300 -0.018 0.000 2.165 153 Y HA -0.303 4.247 4.550 -0.000 0.000 0.286 153 Y C 2.583 178.470 175.900 -0.022 0.000 1.155 153 Y CA 2.240 60.330 58.100 -0.018 0.000 1.164 153 Y CB -0.445 37.982 38.460 -0.055 0.000 0.978 153 Y HN 0.065 nan 8.280 nan 0.000 0.513 154 T N 0.636 115.214 114.554 0.040 0.000 2.708 154 T HA -0.193 4.157 4.350 0.000 0.000 0.266 154 T C 2.127 176.770 174.700 -0.094 0.000 1.037 154 T CA 1.484 63.579 62.100 -0.008 0.000 1.146 154 T CB -0.814 68.105 68.868 0.084 0.000 0.865 154 T HN 0.495 nan 8.240 nan 0.000 0.435 155 A N 1.368 124.151 122.820 -0.062 0.000 1.940 155 A HA 0.069 4.389 4.320 0.000 0.000 0.219 155 A C 2.607 180.111 177.584 -0.133 0.000 1.176 155 A CA 1.893 53.888 52.037 -0.069 0.000 0.631 155 A CB -1.326 17.655 19.000 -0.032 0.000 0.814 155 A HN 0.523 nan 8.150 nan 0.000 0.446 156 G N -0.752 107.927 108.800 -0.202 0.000 2.408 156 G HA2 -0.069 3.891 3.960 0.000 0.000 0.217 156 G HA3 -0.069 3.891 3.960 0.000 0.000 0.217 156 G C 1.489 176.182 174.900 -0.346 0.000 1.150 156 G CA 1.114 46.060 45.100 -0.257 0.000 0.776 156 G HN 0.310 nan 8.290 nan 0.000 0.542 157 V N 0.880 120.531 119.914 -0.439 0.000 2.343 157 V HA -0.131 3.989 4.120 0.000 0.000 0.247 157 V C 2.922 178.730 176.094 -0.476 0.000 1.051 157 V CA 1.522 63.519 62.300 -0.504 0.000 1.036 157 V CB -0.385 31.184 31.823 -0.424 0.000 0.654 157 V HN 0.346 nan 8.190 nan 0.000 0.451 158 L N 0.003 121.092 121.223 -0.223 0.000 2.027 158 L HA -0.125 4.215 4.340 0.000 0.000 0.206 158 L C 2.733 179.561 176.870 -0.069 0.000 1.074 158 L CA 1.580 56.390 54.840 -0.051 0.000 0.745 158 L CB -0.842 41.217 42.059 -0.001 0.000 0.898 158 L HN 0.338 nan 8.230 nan 0.000 0.433 159 A N -0.131 122.613 122.820 -0.127 0.000 1.933 159 A HA -0.265 4.055 4.320 0.000 0.000 0.218 159 A C 2.201 179.666 177.584 -0.198 0.000 1.175 159 A CA 2.003 53.964 52.037 -0.126 0.000 0.628 159 A CB -0.466 18.459 19.000 -0.124 0.000 0.814 159 A HN 0.409 nan 8.150 nan 0.000 0.444 160 E N -1.144 118.869 120.200 -0.312 0.000 2.072 160 E HA -0.169 4.181 4.350 0.000 0.000 0.191 160 E C 1.694 178.038 176.600 -0.427 0.000 0.985 160 E CA 1.377 57.477 56.400 -0.499 0.000 0.801 160 E CB -0.383 29.015 29.700 -0.504 0.000 0.750 160 E HN 0.651 nan 8.360 nan 0.000 0.452 161 Y N 0.379 120.601 120.300 -0.130 0.000 2.145 161 Y HA -0.137 4.413 4.550 0.000 0.000 0.286 161 Y C 2.149 178.059 175.900 0.016 0.000 1.145 161 Y CA 1.071 59.202 58.100 0.053 0.000 1.148 161 Y CB -0.722 37.815 38.460 0.128 0.000 0.981 161 Y HN 0.075 nan 8.280 nan 0.000 0.507 162 L N -1.103 120.194 121.223 0.124 0.000 2.083 162 L HA -0.166 4.174 4.340 0.000 0.000 0.209 162 L C 2.550 179.435 176.870 0.024 0.000 1.083 162 L CA 1.457 56.333 54.840 0.060 0.000 0.752 162 L CB -0.983 41.088 42.059 0.021 0.000 0.899 162 L HN 0.277 nan 8.230 nan 0.000 0.433 163 G N -1.311 107.446 108.800 -0.072 0.000 2.572 163 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 163 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 163 G C 1.206 176.120 174.900 0.024 0.000 1.133 163 G CA 0.042 45.091 45.100 -0.085 0.000 0.791 163 G HN 0.191 nan 8.290 nan 0.000 0.538 164 F N 0.229 120.221 119.950 0.069 0.000 2.473 164 F HA 0.344 4.871 4.527 -0.000 0.000 0.294 164 F C 2.305 178.140 175.800 0.058 0.000 1.103 164 F CA -0.111 57.929 58.000 0.067 0.000 1.442 164 F CB -0.168 38.892 39.000 0.101 0.000 1.097 164 F HN 0.033 nan 8.300 nan 0.000 0.547 165 L N -1.353 120.020 121.223 0.251 0.000 2.418 165 L HA 0.279 4.619 4.340 0.000 0.000 0.218 165 L C 1.080 178.002 176.870 0.088 0.000 1.125 165 L CA 0.459 55.384 54.840 0.142 0.000 0.835 165 L CB -0.414 41.706 42.059 0.102 0.000 0.953 165 L HN 0.161 nan 8.230 nan 0.000 0.454 166 G N -0.910 107.940 108.800 0.083 0.000 2.600 166 G HA2 0.213 4.173 3.960 0.000 0.000 0.293 166 G HA3 0.213 4.173 3.960 0.000 0.000 0.293 166 G C -1.724 173.204 174.900 0.047 0.000 1.408 166 G CA -0.554 44.578 45.100 0.053 0.000 0.782 166 G HN -0.115 nan 8.290 nan 0.000 0.482 167 E N -0.489 119.732 120.200 0.034 0.000 2.316 167 E HA 0.450 4.800 4.350 0.000 0.000 0.275 167 E C -0.012 176.598 176.600 0.018 0.000 1.029 167 E CA -0.478 55.938 56.400 0.027 0.000 0.871 167 E CB 1.044 30.757 29.700 0.022 0.000 1.022 167 E HN 0.659 nan 8.360 nan 0.000 0.418 168 V N 1.273 121.194 119.914 0.011 0.000 2.962 168 V HA 0.567 4.687 4.120 0.000 0.000 0.313 168 V C -1.057 175.037 176.094 -0.000 0.000 1.099 168 V CA -1.007 61.294 62.300 0.002 0.000 0.971 168 V CB 1.984 33.801 31.823 -0.010 0.000 1.028 168 V HN 0.600 nan 8.190 nan 0.000 0.430 169 E N 4.269 124.469 120.200 0.001 0.000 2.256 169 E HA 0.481 4.831 4.350 0.000 0.000 0.243 169 E C -2.727 173.871 176.600 -0.002 0.000 0.925 169 E CA -1.744 54.656 56.400 0.000 0.000 0.748 169 E CB 1.447 31.149 29.700 0.004 0.000 1.206 169 E HN 0.728 nan 8.360 nan 0.000 0.428 170 P HA 0.073 nan 4.420 nan 0.000 0.275 170 P C -0.452 176.845 177.300 -0.005 0.000 1.228 170 P CA -0.439 62.655 63.100 -0.011 0.000 0.786 170 P CB 1.290 32.976 31.700 -0.023 0.000 0.927 171 E N 1.044 121.244 120.200 -0.001 0.000 2.601 171 E HA 0.223 4.573 4.350 0.000 0.000 0.250 171 E C 0.408 177.009 176.600 0.002 0.000 1.099 171 E CA -0.298 56.103 56.400 0.002 0.000 0.968 171 E CB -0.630 29.073 29.700 0.006 0.000 1.290 171 E HN 0.101 nan 8.360 nan 0.000 0.505 172 D N -0.042 120.361 120.400 0.005 0.000 2.106 172 D HA -0.095 4.545 4.640 0.000 0.000 0.191 172 D C 1.844 178.148 176.300 0.007 0.000 0.997 172 D CA 2.228 56.231 54.000 0.006 0.000 0.834 172 D CB -0.761 40.045 40.800 0.010 0.000 0.956 172 D HN 0.628 nan 8.370 nan 0.000 0.448 173 G N 0.379 109.187 108.800 0.012 0.000 2.442 173 G HA2 -0.188 3.772 3.960 0.000 0.000 0.219 173 G HA3 -0.188 3.772 3.960 0.000 0.000 0.219 173 G C 1.668 176.570 174.900 0.004 0.000 1.141 173 G CA 1.195 46.304 45.100 0.015 0.000 0.763 173 G HN 0.410 nan 8.290 nan 0.000 0.554 174 A N 0.696 123.515 122.820 -0.002 0.000 1.930 174 A HA 0.035 4.355 4.320 0.000 0.000 0.217 174 A C 2.445 180.011 177.584 -0.030 0.000 1.175 174 A CA 1.489 53.515 52.037 -0.019 0.000 0.627 174 A CB -0.327 18.661 19.000 -0.020 0.000 0.815 174 A HN 0.364 nan 8.150 nan 0.000 0.443 175 R N -0.724 119.764 120.500 -0.020 0.000 2.075 175 R HA -0.055 4.285 4.340 0.000 0.000 0.232 175 R C 2.019 178.310 176.300 -0.016 0.000 1.126 175 R CA 1.339 57.426 56.100 -0.021 0.000 0.963 175 R CB -0.536 29.756 30.300 -0.013 0.000 0.858 175 R HN 0.381 nan 8.270 nan 0.000 0.435 176 V N 1.127 121.038 119.914 -0.005 0.000 2.295 176 V HA -0.258 3.862 4.120 0.000 0.000 0.246 176 V C 2.459 178.554 176.094 0.002 0.000 1.049 176 V CA 2.060 64.364 62.300 0.006 0.000 1.024 176 V CB -0.701 31.131 31.823 0.015 0.000 0.648 176 V HN 0.413 nan 8.190 nan 0.000 0.447 177 A N -0.400 122.412 122.820 -0.013 0.000 1.902 177 A HA -0.152 4.168 4.320 0.000 0.000 0.217 177 A C 2.207 179.753 177.584 -0.064 0.000 1.181 177 A CA 1.760 53.778 52.037 -0.031 0.000 0.623 177 A CB -0.546 18.426 19.000 -0.047 0.000 0.818 177 A HN 0.503 nan 8.150 nan 0.000 0.443 178 L N -0.770 120.410 121.223 -0.072 0.000 2.083 178 L HA -0.198 4.143 4.340 0.000 0.000 0.209 178 L C 3.081 179.918 176.870 -0.056 0.000 1.083 178 L CA 1.013 55.796 54.840 -0.096 0.000 0.752 178 L CB -0.514 41.486 42.059 -0.100 0.000 0.899 178 L HN 0.438 nan 8.230 nan 0.000 0.433 179 A N -0.374 122.433 122.820 -0.023 0.000 1.933 179 A HA -0.149 4.171 4.320 0.000 0.000 0.218 179 A C 2.332 179.941 177.584 0.043 0.000 1.175 179 A CA 1.795 53.833 52.037 0.002 0.000 0.628 179 A CB -0.774 18.231 19.000 0.009 0.000 0.814 179 A HN 0.201 nan 8.150 nan 0.000 0.444 180 V N 0.787 120.744 119.914 0.071 0.000 2.295 180 V HA -0.240 3.880 4.120 0.000 0.000 0.246 180 V C 2.655 178.906 176.094 0.261 0.000 1.049 180 V CA 2.215 64.630 62.300 0.191 0.000 1.024 180 V CB -0.631 31.294 31.823 0.170 0.000 0.648 180 V HN 0.634 nan 8.190 nan 0.000 0.447 181 K N 0.895 121.309 120.400 0.025 0.000 2.057 181 K HA -0.178 4.142 4.320 0.000 0.000 0.207 181 K C 2.212 178.859 176.600 0.079 0.000 1.049 181 K CA 1.640 57.846 56.287 -0.134 0.000 0.931 181 K CB -0.224 32.032 32.500 -0.407 0.000 0.714 181 K HN 0.387 nan 8.250 nan 0.000 0.440 182 R N -0.228 120.289 120.500 0.029 0.000 2.235 182 R HA 0.037 4.377 4.340 0.000 0.000 0.213 182 R C 2.114 178.429 176.300 0.024 0.000 1.059 182 R CA 0.742 56.858 56.100 0.027 0.000 0.997 182 R CB -0.086 30.210 30.300 -0.007 0.000 0.884 182 R HN 0.199 nan 8.270 nan 0.000 0.462 183 A N -0.085 122.749 122.820 0.023 0.000 2.123 183 A HA -0.012 4.308 4.320 0.000 0.000 0.214 183 A C -0.005 177.352 177.584 -0.378 0.000 1.152 183 A CA 0.613 52.542 52.037 -0.181 0.000 0.728 183 A CB 0.179 19.032 19.000 -0.244 0.000 0.814 183 A HN 0.213 nan 8.150 nan 0.000 0.464 184 Y N -1.008 119.373 120.300 0.135 0.000 2.646 184 Y HA 0.353 4.903 4.550 0.000 0.000 0.334 184 Y C -2.038 173.944 175.900 0.137 0.000 1.004 184 Y CA -2.155 56.005 58.100 0.101 0.000 1.301 184 Y CB 1.227 39.706 38.460 0.031 0.000 1.093 184 Y HN 0.114 nan 8.280 nan 0.000 0.530 185 P HA -0.143 nan 4.420 nan 0.000 0.219 185 P C 0.088 177.469 177.300 0.134 0.000 1.146 185 P CA 1.390 64.572 63.100 0.136 0.000 0.808 185 P CB 0.380 32.122 31.700 0.070 0.000 0.779 186 D N -1.185 119.276 120.400 0.102 0.000 2.373 186 D HA 0.116 4.756 4.640 0.000 0.000 0.227 186 D C -1.709 174.555 176.300 -0.061 0.000 1.091 186 D CA -2.663 51.361 54.000 0.041 0.000 0.840 186 D CB 0.969 41.782 40.800 0.023 0.000 1.060 186 D HN -0.088 nan 8.370 nan 0.000 0.502 187 P HA -0.156 nan 4.420 nan 0.000 0.216 187 P C 1.518 178.607 177.300 -0.351 0.000 1.150 187 P CA 0.358 63.231 63.100 -0.378 0.000 0.843 187 P CB 0.288 31.967 31.700 -0.035 0.000 0.787 188 L N 0.078 121.202 121.223 -0.165 0.000 2.201 188 L HA -0.108 4.232 4.340 0.000 0.000 0.212 188 L C 2.268 179.047 176.870 -0.152 0.000 1.105 188 L CA 1.759 56.520 54.840 -0.132 0.000 0.775 188 L CB -1.201 40.819 42.059 -0.066 0.000 0.913 188 L HN -0.036 nan 8.230 nan 0.000 0.440 189 E N -0.657 119.457 120.200 -0.142 0.000 2.028 189 E HA -0.205 4.145 4.350 0.000 0.000 0.191 189 E C 2.138 178.566 176.600 -0.287 0.000 0.988 189 E CA 1.073 57.410 56.400 -0.105 0.000 0.799 189 E CB -0.146 29.585 29.700 0.052 0.000 0.755 189 E HN 0.547 nan 8.360 nan 0.000 0.447 190 A N 0.762 123.242 122.820 -0.567 0.000 1.883 190 A HA -0.179 4.141 4.320 0.000 0.000 0.217 190 A C 2.110 179.394 177.584 -0.500 0.000 1.186 190 A CA 1.286 52.782 52.037 -0.901 0.000 0.624 190 A CB -0.627 17.673 19.000 -1.166 0.000 0.822 190 A HN 0.298 nan 8.150 nan 0.000 0.444 191 L N -0.182 120.811 121.223 -0.384 0.000 2.056 191 L HA -0.078 4.262 4.340 0.000 0.000 0.207 191 L C 2.751 179.529 176.870 -0.152 0.000 1.078 191 L CA 2.082 56.793 54.840 -0.216 0.000 0.749 191 L CB -0.564 41.404 42.059 -0.152 0.000 0.901 191 L HN 0.299 nan 8.230 nan 0.000 0.433 192 S N -0.760 114.854 115.700 -0.143 0.000 2.423 192 S HA -0.055 4.415 4.470 0.000 0.000 0.231 192 S C 1.842 176.390 174.600 -0.086 0.000 1.014 192 S CA 0.841 58.986 58.200 -0.092 0.000 0.965 192 S CB -0.238 62.918 63.200 -0.073 0.000 0.785 192 S HN 0.326 nan 8.310 nan 0.000 0.495 193 L N 1.742 122.894 121.223 -0.118 0.000 2.492 193 L HA 0.092 4.432 4.340 0.000 0.000 0.223 193 L C 1.218 178.038 176.870 -0.083 0.000 1.132 193 L CA -0.070 54.716 54.840 -0.090 0.000 0.850 193 L CB -0.366 41.632 42.059 -0.102 0.000 0.966 193 L HN 0.254 nan 8.230 nan 0.000 0.454 194 S N -0.385 115.255 115.700 -0.100 0.000 2.592 194 S HA 0.326 4.796 4.470 0.000 0.000 0.271 194 S C 1.364 175.936 174.600 -0.046 0.000 1.326 194 S CA -0.131 58.025 58.200 -0.074 0.000 1.024 194 S CB 1.856 65.010 63.200 -0.077 0.000 0.921 194 S HN 0.163 nan 8.310 nan 0.000 0.527 195 A N 2.666 125.467 122.820 -0.032 0.000 1.940 195 A HA 0.065 4.385 4.320 0.000 0.000 0.219 195 A C 2.401 179.970 177.584 -0.025 0.000 1.176 195 A CA 1.930 53.953 52.037 -0.023 0.000 0.631 195 A CB -1.661 17.330 19.000 -0.015 0.000 0.814 195 A HN 1.414 nan 8.150 nan 0.000 0.446 196 A N -0.309 122.495 122.820 -0.026 0.000 1.933 196 A HA 0.163 4.483 4.320 0.000 0.000 0.218 196 A C 2.473 180.038 177.584 -0.031 0.000 1.175 196 A CA 2.049 54.070 52.037 -0.026 0.000 0.628 196 A CB -0.893 18.095 19.000 -0.021 0.000 0.814 196 A HN 1.058 nan 8.150 nan 0.000 0.444 197 A N -0.360 122.438 122.820 -0.036 0.000 1.929 197 A HA 0.057 4.377 4.320 0.000 0.000 0.216 197 A C 2.119 179.684 177.584 -0.033 0.000 1.176 197 A CA 1.299 53.314 52.037 -0.037 0.000 0.628 197 A CB -0.525 18.447 19.000 -0.047 0.000 0.816 197 A HN 0.459 nan 8.150 nan 0.000 0.444 198 L N -0.752 120.452 121.223 -0.031 0.000 2.093 198 L HA -0.166 4.174 4.340 0.000 0.000 0.208 198 L C 3.017 179.872 176.870 -0.024 0.000 1.085 198 L CA 0.960 55.785 54.840 -0.026 0.000 0.755 198 L CB -0.481 41.565 42.059 -0.023 0.000 0.904 198 L HN 0.426 nan 8.230 nan 0.000 0.435 199 A N -0.073 122.732 122.820 -0.026 0.000 1.969 199 A HA -0.110 4.210 4.320 0.000 0.000 0.218 199 A C 2.246 179.813 177.584 -0.029 0.000 1.169 199 A CA 1.176 53.197 52.037 -0.026 0.000 0.635 199 A CB -0.494 18.490 19.000 -0.027 0.000 0.810 199 A HN 0.358 nan 8.150 nan 0.000 0.445 200 L N -1.037 120.167 121.223 -0.031 0.000 2.109 200 L HA -0.122 4.218 4.340 0.000 0.000 0.207 200 L C 2.559 179.411 176.870 -0.030 0.000 1.086 200 L CA 1.660 56.480 54.840 -0.034 0.000 0.760 200 L CB -0.366 41.671 42.059 -0.036 0.000 0.910 200 L HN 0.442 nan 8.230 nan 0.000 0.437 201 K N 0.095 120.479 120.400 -0.026 0.000 2.097 201 K HA -0.202 4.118 4.320 0.000 0.000 0.206 201 K C 2.138 178.725 176.600 -0.021 0.000 1.049 201 K CA 1.210 57.483 56.287 -0.023 0.000 0.933 201 K CB 0.049 32.537 32.500 -0.021 0.000 0.717 201 K HN 0.280 nan 8.250 nan 0.000 0.442 202 Q N -0.115 119.672 119.800 -0.022 0.000 2.152 202 Q HA -0.134 4.206 4.340 0.000 0.000 0.206 202 Q C 1.590 177.578 176.000 -0.021 0.000 0.985 202 Q CA 1.790 57.581 55.803 -0.020 0.000 0.863 202 Q CB 0.062 28.788 28.738 -0.020 0.000 0.904 202 Q HN 0.388 nan 8.270 nan 0.000 0.422 203 V N -4.022 115.877 119.914 -0.024 0.000 3.177 203 V HA 0.486 4.606 4.120 0.000 0.000 0.342 203 V C 0.816 176.895 176.094 -0.025 0.000 1.379 203 V CA 0.392 62.677 62.300 -0.026 0.000 1.191 203 V CB -0.091 31.713 31.823 -0.031 0.000 1.167 203 V HN 0.359 nan 8.190 nan 0.000 0.471 204 G N 1.235 110.021 108.800 -0.023 0.000 2.153 204 G HA2 -0.269 3.691 3.960 0.000 0.000 0.252 204 G HA3 -0.269 3.691 3.960 0.000 0.000 0.252 204 G C 0.277 175.161 174.900 -0.027 0.000 0.994 204 G CA 0.699 45.786 45.100 -0.022 0.000 0.698 204 G HN 0.636 nan 8.290 nan 0.000 0.521 205 L N 0.898 122.102 121.223 -0.031 0.000 2.872 205 L HA 0.208 4.548 4.340 0.000 0.000 0.245 205 L C 2.338 179.187 176.870 -0.035 0.000 1.211 205 L CA 0.411 55.229 54.840 -0.038 0.000 1.013 205 L CB 0.070 42.100 42.059 -0.047 0.000 1.326 205 L HN 0.460 nan 8.230 nan 0.000 0.525 206 E N 1.064 121.247 120.200 -0.027 0.000 2.209 206 E HA -0.247 4.103 4.350 0.000 0.000 0.196 206 E C 1.774 178.363 176.600 -0.018 0.000 0.993 206 E CA 1.513 57.899 56.400 -0.023 0.000 0.819 206 E CB -0.012 29.676 29.700 -0.020 0.000 0.745 206 E HN 0.422 nan 8.360 nan 0.000 0.477 207 A N 1.338 124.148 122.820 -0.018 0.000 2.172 207 A HA -0.128 4.192 4.320 0.000 0.000 0.216 207 A C 1.479 179.062 177.584 -0.002 0.000 1.154 207 A CA 1.273 53.305 52.037 -0.008 0.000 0.701 207 A CB -0.208 18.786 19.000 -0.010 0.000 0.789 207 A HN 0.080 nan 8.150 nan 0.000 0.465 208 D N -0.487 119.900 120.400 -0.023 0.000 2.277 208 D HA -0.039 4.601 4.640 0.000 0.000 0.208 208 D C 1.973 178.287 176.300 0.024 0.000 0.962 208 D CA 0.837 54.820 54.000 -0.029 0.000 0.865 208 D CB -0.011 40.745 40.800 -0.073 0.000 0.939 208 D HN 0.244 nan 8.370 nan 0.000 0.510 209 V N 1.546 121.466 119.914 0.010 0.000 2.295 209 V HA -0.172 3.948 4.120 0.000 0.000 0.246 209 V C -0.625 175.486 176.094 0.028 0.000 1.049 209 V CA 1.587 63.894 62.300 0.011 0.000 1.024 209 V CB -1.456 30.358 31.823 -0.016 0.000 0.648 209 V HN 0.150 nan 8.190 nan 0.000 0.447 210 P HA -0.181 nan 4.420 nan 0.000 0.216 210 P C 1.733 179.054 177.300 0.035 0.000 1.150 210 P CA 1.435 64.548 63.100 0.020 0.000 0.837 210 P CB -0.130 31.581 31.700 0.019 0.000 0.786 211 F N -0.049 119.864 119.950 -0.062 0.000 2.126 211 F HA -0.255 4.272 4.527 0.000 0.000 0.299 211 F C 1.896 177.642 175.800 -0.091 0.000 1.096 211 F CA 1.438 59.382 58.000 -0.094 0.000 1.255 211 F CB -0.655 38.255 39.000 -0.151 0.000 0.997 211 F HN -0.093 nan 8.300 nan 0.000 0.479 212 C N 0.289 119.707 119.300 0.197 0.000 2.437 212 C HA 0.059 4.519 4.460 0.000 0.000 0.283 212 C C 2.849 177.880 174.990 0.068 0.000 1.424 212 C CA 0.876 59.975 59.018 0.135 0.000 1.782 212 C CB -1.976 25.820 27.740 0.093 0.000 1.833 212 C HN 0.570 nan 8.230 nan 0.000 0.532 213 A N -0.423 122.410 122.820 0.022 0.000 2.251 213 A HA 0.061 4.381 4.320 0.000 0.000 0.209 213 A C 0.908 178.503 177.584 0.018 0.000 1.187 213 A CA 0.114 52.156 52.037 0.010 0.000 0.823 213 A CB -0.259 18.723 19.000 -0.030 0.000 0.846 213 A HN 0.732 nan 8.150 nan 0.000 0.486 214 Q N 0.111 119.900 119.800 -0.017 0.000 2.337 214 Q HA 0.335 4.675 4.340 0.000 0.000 0.270 214 Q C -0.974 175.070 176.000 0.073 0.000 1.002 214 Q CA 0.067 55.865 55.803 -0.009 0.000 0.888 214 Q CB 1.262 29.947 28.738 -0.089 0.000 1.222 214 Q HN 0.190 nan 8.270 nan 0.000 0.400 215 V N 1.831 121.787 119.914 0.070 0.000 2.384 215 V HA 0.448 4.568 4.120 0.000 0.000 0.287 215 V C 0.251 176.390 176.094 0.076 0.000 1.020 215 V CA -0.069 62.296 62.300 0.108 0.000 0.850 215 V CB 0.939 32.841 31.823 0.133 0.000 0.987 215 V HN 0.976 nan 8.190 nan 0.000 0.436 216 A N 4.155 127.016 122.820 0.068 0.000 2.800 216 A HA -0.213 4.107 4.320 0.000 0.000 0.292 216 A C 1.358 178.896 177.584 -0.077 0.000 1.474 216 A CA 1.318 53.363 52.037 0.014 0.000 0.744 216 A CB -1.482 17.559 19.000 0.069 0.000 1.044 216 A HN 0.909 nan 8.150 nan 0.000 0.489 217 K N 0.334 120.633 120.400 -0.168 0.000 2.323 217 K HA 0.246 4.566 4.320 0.000 0.000 0.197 217 K C 0.844 177.252 176.600 -0.320 0.000 1.043 217 K CA 1.337 57.509 56.287 -0.193 0.000 0.997 217 K CB 0.209 32.643 32.500 -0.110 0.000 0.807 217 K HN 0.803 nan 8.250 nan 0.000 0.497 218 S N -1.062 114.297 115.700 -0.569 0.000 2.503 218 S HA 0.663 5.133 4.470 0.000 0.000 0.301 218 S C 0.021 174.464 174.600 -0.262 0.000 1.087 218 S CA -0.428 57.480 58.200 -0.488 0.000 1.042 218 S CB 1.647 64.327 63.200 -0.867 0.000 1.043 218 S HN 0.191 nan 8.310 nan 0.000 0.489 219 A N 3.014 125.745 122.820 -0.150 0.000 2.345 219 A HA 0.639 4.959 4.320 0.000 0.000 0.225 219 A C 0.861 178.402 177.584 -0.072 0.000 1.243 219 A CA 0.171 52.151 52.037 -0.096 0.000 0.875 219 A CB -0.452 18.508 19.000 -0.067 0.000 0.929 219 A HN 1.104 nan 8.150 nan 0.000 0.502 220 A N 0.449 123.229 122.820 -0.067 0.000 2.396 220 A HA 0.529 4.850 4.320 0.000 0.000 0.279 220 A C -0.329 177.246 177.584 -0.015 0.000 1.165 220 A CA -0.017 52.009 52.037 -0.018 0.000 0.824 220 A CB -0.011 19.003 19.000 0.024 0.000 1.100 220 A HN 0.415 nan 8.150 nan 0.000 0.516 221 V N 6.158 126.064 119.914 -0.014 0.000 2.326 221 V HA 0.285 4.405 4.120 0.000 0.000 0.281 221 V C -2.483 173.607 176.094 -0.007 0.000 1.015 221 V CA -1.651 60.638 62.300 -0.020 0.000 0.823 221 V CB 1.479 33.283 31.823 -0.032 0.000 1.009 221 V HN 0.735 nan 8.190 nan 0.000 0.436 222 P HA 0.228 nan 4.420 nan 0.000 0.271 222 P C -0.617 176.736 177.300 0.088 0.000 1.226 222 P CA 0.106 63.199 63.100 -0.012 0.000 0.765 222 P CB 0.878 32.430 31.700 -0.246 0.000 0.835 223 V N 2.133 122.166 119.914 0.199 0.000 2.680 223 V HA 0.491 4.611 4.120 0.000 0.000 0.309 223 V C -0.398 175.772 176.094 0.126 0.000 1.052 223 V CA -1.449 60.961 62.300 0.184 0.000 0.908 223 V CB 1.796 33.663 31.823 0.072 0.000 1.001 223 V HN 0.244 nan 8.190 nan 0.000 0.431 224 L N 4.711 125.906 121.223 -0.047 0.000 2.462 224 L HA 0.509 4.849 4.340 0.000 0.000 0.272 224 L C 0.982 177.688 176.870 -0.274 0.000 1.166 224 L CA 0.797 55.337 54.840 -0.500 0.000 0.880 224 L CB 0.308 42.114 42.059 -0.421 0.000 1.142 224 L HN 0.763 nan 8.230 nan 0.000 0.473 225 R N 3.634 123.949 120.500 -0.309 0.000 2.509 225 R HA 0.508 4.848 4.340 0.000 0.000 0.297 225 R C 0.290 176.491 176.300 -0.165 0.000 0.951 225 R CA 0.372 56.372 56.100 -0.166 0.000 1.103 225 R CB 0.720 30.958 30.300 -0.102 0.000 1.283 225 R HN 0.899 nan 8.270 nan 0.000 0.534 226 G N 0.351 109.012 108.800 -0.232 0.000 2.351 226 G HA2 0.246 4.206 3.960 0.000 0.000 0.279 226 G HA3 0.246 4.206 3.960 0.000 0.000 0.279 226 G C -1.601 173.168 174.900 -0.217 0.000 1.297 226 G CA -0.984 44.008 45.100 -0.181 0.000 0.886 226 G HN 0.017 nan 8.290 nan 0.000 0.493 227 R N -1.723 118.679 120.500 -0.163 0.000 2.740 227 R HA 0.744 5.084 4.340 0.000 0.000 0.273 227 R C -1.705 174.511 176.300 -0.140 0.000 0.998 227 R CA -0.867 55.143 56.100 -0.151 0.000 0.900 227 R CB 2.763 33.015 30.300 -0.081 0.000 1.223 227 R HN 0.853 nan 8.270 nan 0.000 0.466 228 V N 2.046 121.873 119.914 -0.145 0.000 2.612 228 V HA 0.588 4.708 4.120 0.000 0.000 0.301 228 V C 0.457 176.584 176.094 0.054 0.000 1.059 228 V CA 0.777 63.023 62.300 -0.088 0.000 0.886 228 V CB 1.115 32.806 31.823 -0.220 0.000 1.007 228 V HN 1.001 nan 8.190 nan 0.000 0.426 229 G N 6.296 115.125 108.800 0.049 0.000 2.651 229 G HA2 -0.272 3.688 3.960 0.000 0.000 0.315 229 G HA3 -0.272 3.688 3.960 0.000 0.000 0.315 229 G C 0.496 175.460 174.900 0.106 0.000 1.258 229 G CA 0.749 45.887 45.100 0.063 0.000 1.002 229 G HN 0.845 nan 8.290 nan 0.000 0.551 230 E N 1.687 121.989 120.200 0.169 0.000 2.489 230 E HA 0.425 4.775 4.350 0.000 0.000 0.193 230 E C 1.293 178.047 176.600 0.258 0.000 1.057 230 E CA 0.702 57.213 56.400 0.186 0.000 0.866 230 E CB 0.252 30.050 29.700 0.164 0.000 0.916 230 E HN 0.812 nan 8.360 nan 0.000 0.500 231 A N 0.964 123.926 122.820 0.236 0.000 2.293 231 A HA 0.578 4.898 4.320 0.000 0.000 0.302 231 A C -0.162 177.439 177.584 0.028 0.000 1.119 231 A CA -0.469 51.651 52.037 0.139 0.000 0.823 231 A CB 0.643 19.590 19.000 -0.088 0.000 1.097 231 A HN 0.146 nan 8.150 nan 0.000 0.491 232 L N 1.900 123.157 121.223 0.058 0.000 2.295 232 L HA 0.436 4.776 4.340 0.000 0.000 0.285 232 L C -0.714 176.023 176.870 -0.222 0.000 1.035 232 L CA -0.278 54.467 54.840 -0.159 0.000 0.806 232 L CB 1.388 43.369 42.059 -0.130 0.000 1.214 232 L HN 0.572 nan 8.230 nan 0.000 0.426 233 I N 3.199 123.531 120.570 -0.397 0.000 2.321 233 I HA 0.299 4.469 4.170 0.000 0.000 0.291 233 I C -0.698 175.142 176.117 -0.461 0.000 0.998 233 I CA -0.177 60.968 61.300 -0.258 0.000 1.227 233 I CB 0.805 38.684 38.000 -0.200 0.000 1.368 233 I HN 0.315 nan 8.210 nan 0.000 0.466 234 F N 6.026 125.956 119.950 -0.032 0.000 2.480 234 F HA 0.562 5.089 4.527 0.000 0.000 0.329 234 F C 0.341 176.118 175.800 -0.038 0.000 1.091 234 F CA -0.641 57.300 58.000 -0.099 0.000 0.972 234 F CB 1.418 40.275 39.000 -0.239 0.000 1.150 234 F HN 0.258 nan 8.300 nan 0.000 0.467 235 K N 1.064 121.539 120.400 0.125 0.000 2.400 235 K HA 0.417 4.737 4.320 0.000 0.000 0.246 235 K C -0.884 175.761 176.600 0.074 0.000 0.995 235 K CA -1.155 55.181 56.287 0.081 0.000 0.840 235 K CB 2.393 34.918 32.500 0.043 0.000 1.293 235 K HN 0.582 nan 8.250 nan 0.000 0.445 236 R N 0.967 121.499 120.500 0.054 0.000 2.296 236 R HA 0.271 4.611 4.340 0.000 0.000 0.323 236 R C 0.039 176.353 176.300 0.024 0.000 1.067 236 R CA 0.009 56.133 56.100 0.040 0.000 0.946 236 R CB 0.458 30.781 30.300 0.037 0.000 0.991 236 R HN 0.737 nan 8.270 nan 0.000 0.448 237 A N 0.000 122.829 122.820 0.015 0.000 2.254 237 A HA 0.000 4.320 4.320 0.000 0.000 0.244 237 A CA 0.000 52.038 52.037 0.002 0.000 0.836 237 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 237 A HN 0.000 nan 8.150 nan 0.000 0.486