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 3d7l_1_D DATA FIRST_RESID -1 DATA SEQUENCE NAXKILLIGA SGTLGSAVKE RLEKKAEVIT AGRHSGDVTV DITNIDSIKK DATA SEQUENCE XYEQVGKVDA IVSATGSATF SPLTELTPEK NAVTISSKLG GQINLVLLGI DATA SEQUENCE DSLNDKGSFT LTTGIXXEDP IVQGASAAXA NGAVTAFAKS AAIEXPRGIR DATA SEQUENCE INTVSPNVLE ESWDKLEPFF EGFLPVPAAK VARAFEKSVF GAQTGESYQV DATA SEQUENCE Y 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.541 175.510 0.052 0.000 1.280 -1 N CA 0.000 53.076 53.050 0.043 0.000 0.885 -1 N CB 0.000 38.504 38.487 0.028 0.000 1.341 3 I N 4.424 124.987 120.570 -0.012 0.000 2.466 3 I HA 0.314 4.484 4.170 -0.000 0.000 0.289 3 I C -0.884 175.235 176.117 0.003 0.000 1.026 3 I CA -1.173 60.115 61.300 -0.020 0.000 1.078 3 I CB 1.754 39.742 38.000 -0.020 0.000 1.249 3 I HN 0.423 nan 8.210 nan 0.000 0.429 4 L N 7.685 128.916 121.223 0.014 0.000 2.260 4 L HA 0.465 4.805 4.340 -0.000 0.000 0.289 4 L C -1.016 175.873 176.870 0.031 0.000 1.057 4 L CA -0.280 54.579 54.840 0.031 0.000 0.811 4 L CB 1.055 43.156 42.059 0.069 0.000 1.184 4 L HN 0.504 nan 8.230 nan 0.000 0.429 5 L N 7.107 128.337 121.223 0.011 0.000 2.295 5 L HA 0.564 4.904 4.340 -0.000 0.000 0.281 5 L C -0.824 176.040 176.870 -0.011 0.000 1.018 5 L CA -0.072 54.767 54.840 -0.001 0.000 0.841 5 L CB 0.771 42.817 42.059 -0.022 0.000 1.218 5 L HN 0.537 nan 8.230 nan 0.000 0.424 6 I N 5.683 126.254 120.570 0.002 0.000 2.325 6 I HA 0.562 4.732 4.170 -0.000 0.000 0.291 6 I C 1.170 177.275 176.117 -0.019 0.000 1.019 6 I CA 0.316 61.608 61.300 -0.012 0.000 1.302 6 I CB 1.313 39.312 38.000 -0.002 0.000 1.401 6 I HN 0.828 nan 8.210 nan 0.000 0.485 7 G N 4.142 112.923 108.800 -0.031 0.000 2.134 7 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.209 7 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.209 7 G C 0.931 175.803 174.900 -0.046 0.000 0.993 7 G CA 0.113 45.193 45.100 -0.033 0.000 0.669 7 G HN 0.844 nan 8.290 nan 0.000 0.519 8 A N 0.547 123.341 122.820 -0.045 0.000 2.019 8 A HA 0.203 4.523 4.320 -0.000 0.000 0.219 8 A C 2.591 180.151 177.584 -0.039 0.000 1.164 8 A CA 2.657 54.664 52.037 -0.050 0.000 0.644 8 A CB -0.520 18.457 19.000 -0.038 0.000 0.805 8 A HN 1.771 nan 8.150 nan 0.000 0.449 9 S N -0.582 115.102 115.700 -0.026 0.000 2.527 9 S HA 0.290 4.760 4.470 -0.000 0.000 0.222 9 S C 1.181 175.770 174.600 -0.017 0.000 0.985 9 S CA 0.342 58.532 58.200 -0.017 0.000 0.921 9 S CB -0.697 62.501 63.200 -0.004 0.000 0.772 9 S HN 0.684 nan 8.310 nan 0.000 0.529 10 G N 0.865 109.651 108.800 -0.024 0.000 2.667 10 G HA2 0.360 4.320 3.960 -0.000 0.000 0.250 10 G HA3 0.360 4.320 3.960 -0.000 0.000 0.250 10 G C 0.736 175.620 174.900 -0.027 0.000 1.212 10 G CA 0.110 45.197 45.100 -0.023 0.000 0.874 10 G HN 0.245 nan 8.290 nan 0.000 0.561 11 T N 0.693 115.236 114.554 -0.020 0.000 2.622 11 T HA -0.205 4.145 4.350 -0.000 0.000 0.266 11 T C 2.387 177.071 174.700 -0.026 0.000 1.047 11 T CA 1.495 63.585 62.100 -0.016 0.000 1.159 11 T CB -0.358 68.506 68.868 -0.007 0.000 0.863 11 T HN 0.251 nan 8.240 nan 0.000 0.422 12 L N 1.630 122.836 121.223 -0.027 0.000 1.994 12 L HA 0.088 4.428 4.340 -0.000 0.000 0.208 12 L C 2.670 179.467 176.870 -0.123 0.000 1.071 12 L CA 2.319 57.131 54.840 -0.046 0.000 0.745 12 L CB -1.402 40.652 42.059 -0.008 0.000 0.892 12 L HN 0.318 nan 8.230 nan 0.000 0.431 13 G N -1.185 107.539 108.800 -0.126 0.000 2.503 13 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.221 13 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.221 13 G C 1.591 176.418 174.900 -0.121 0.000 1.131 13 G CA 1.421 46.427 45.100 -0.156 0.000 0.756 13 G HN 0.631 nan 8.290 nan 0.000 0.572 14 S N 0.750 116.404 115.700 -0.076 0.000 2.414 14 S HA 0.318 4.788 4.470 -0.000 0.000 0.227 14 S C 2.571 177.141 174.600 -0.050 0.000 1.022 14 S CA 1.216 59.385 58.200 -0.052 0.000 0.958 14 S CB -0.273 62.908 63.200 -0.032 0.000 0.797 14 S HN 0.587 nan 8.310 nan 0.000 0.493 15 A N 1.614 124.401 122.820 -0.054 0.000 1.930 15 A HA 0.107 4.427 4.320 -0.000 0.000 0.217 15 A C 2.349 179.897 177.584 -0.059 0.000 1.175 15 A CA 1.498 53.511 52.037 -0.041 0.000 0.627 15 A CB -1.008 17.977 19.000 -0.025 0.000 0.815 15 A HN 0.427 nan 8.150 nan 0.000 0.443 16 V N 0.230 120.065 119.914 -0.130 0.000 2.270 16 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 16 V C 2.501 178.547 176.094 -0.081 0.000 1.043 16 V CA 2.304 64.500 62.300 -0.173 0.000 1.014 16 V CB -0.677 30.868 31.823 -0.463 0.000 0.645 16 V HN 0.666 nan 8.190 nan 0.000 0.447 17 K N 0.042 120.395 120.400 -0.078 0.000 2.059 17 K HA -0.315 4.005 4.320 -0.000 0.000 0.212 17 K C 2.222 178.816 176.600 -0.010 0.000 1.050 17 K CA 2.360 58.626 56.287 -0.034 0.000 0.927 17 K CB -0.194 32.285 32.500 -0.035 0.000 0.714 17 K HN 0.562 nan 8.250 nan 0.000 0.447 18 E N -0.000 120.191 120.200 -0.015 0.000 2.085 18 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 18 E C 2.134 178.736 176.600 0.004 0.000 0.994 18 E CA 1.187 57.584 56.400 -0.005 0.000 0.801 18 E CB 0.162 29.857 29.700 -0.009 0.000 0.743 18 E HN 0.258 nan 8.360 nan 0.000 0.453 19 R N -0.056 120.451 120.500 0.012 0.000 2.061 19 R HA -0.075 4.265 4.340 -0.000 0.000 0.230 19 R C 2.594 178.922 176.300 0.048 0.000 1.140 19 R CA 1.260 57.375 56.100 0.025 0.000 0.940 19 R CB -0.428 29.900 30.300 0.046 0.000 0.839 19 R HN 0.261 nan 8.270 nan 0.000 0.429 20 L N 0.784 122.061 121.223 0.090 0.000 2.131 20 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 20 L C 2.249 179.193 176.870 0.123 0.000 1.092 20 L CA 1.173 56.114 54.840 0.169 0.000 0.759 20 L CB -0.534 41.625 42.059 0.165 0.000 0.903 20 L HN 0.273 nan 8.230 nan 0.000 0.435 21 E N 0.521 120.759 120.200 0.062 0.000 2.130 21 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 21 E C 2.041 178.660 176.600 0.032 0.000 0.998 21 E CA 1.114 57.539 56.400 0.042 0.000 0.806 21 E CB 0.061 29.772 29.700 0.019 0.000 0.738 21 E HN 0.413 nan 8.360 nan 0.000 0.459 22 K N 0.409 120.817 120.400 0.013 0.000 2.283 22 K HA -0.107 4.213 4.320 -0.000 0.000 0.202 22 K C 1.490 178.074 176.600 -0.026 0.000 1.048 22 K CA 0.961 57.239 56.287 -0.014 0.000 0.948 22 K CB 0.055 32.532 32.500 -0.039 0.000 0.742 22 K HN 0.153 nan 8.250 nan 0.000 0.458 23 K N -0.693 119.703 120.400 -0.007 0.000 2.402 23 K HA 0.278 4.598 4.320 -0.000 0.000 0.203 23 K C 0.262 176.952 176.600 0.150 0.000 1.077 23 K CA -0.029 56.242 56.287 -0.026 0.000 1.051 23 K CB 1.515 33.817 32.500 -0.329 0.000 0.907 23 K HN -0.006 nan 8.250 nan 0.000 0.554 24 A N 1.463 124.379 122.820 0.160 0.000 2.610 24 A HA 0.272 4.592 4.320 -0.000 0.000 0.291 24 A C -1.615 176.020 177.584 0.085 0.000 1.086 24 A CA -0.686 51.444 52.037 0.156 0.000 0.677 24 A CB 1.251 20.380 19.000 0.216 0.000 1.278 24 A HN 0.129 nan 8.150 nan 0.000 0.414 25 E N 0.825 121.061 120.200 0.060 0.000 2.299 25 E HA 0.406 4.756 4.350 -0.000 0.000 0.272 25 E C -1.069 175.551 176.600 0.034 0.000 1.043 25 E CA -0.083 56.340 56.400 0.038 0.000 0.895 25 E CB 0.474 30.189 29.700 0.026 0.000 1.011 25 E HN 0.379 nan 8.360 nan 0.000 0.432 26 V N 7.187 127.118 119.914 0.028 0.000 2.370 26 V HA 0.288 4.408 4.120 -0.000 0.000 0.283 26 V C 0.227 176.328 176.094 0.011 0.000 1.023 26 V CA -0.596 61.717 62.300 0.021 0.000 0.857 26 V CB 1.117 32.952 31.823 0.020 0.000 0.985 26 V HN 0.620 nan 8.190 nan 0.000 0.443 27 I N 4.950 125.525 120.570 0.009 0.000 2.315 27 I HA 0.360 4.529 4.170 -0.000 0.000 0.291 27 I C 0.781 176.897 176.117 -0.002 0.000 1.006 27 I CA -0.118 61.185 61.300 0.005 0.000 1.265 27 I CB 1.711 39.717 38.000 0.008 0.000 1.387 27 I HN 0.708 nan 8.210 nan 0.000 0.475 28 T N 3.059 117.608 114.554 -0.007 0.000 2.928 28 T HA 0.832 5.182 4.350 -0.000 0.000 0.284 28 T C -0.328 174.359 174.700 -0.022 0.000 1.008 28 T CA -0.729 61.362 62.100 -0.014 0.000 1.057 28 T CB 2.032 70.891 68.868 -0.014 0.000 1.018 28 T HN 0.716 nan 8.240 nan 0.000 0.493 29 A N 0.764 123.566 122.820 -0.030 0.000 2.515 29 A HA 0.985 5.305 4.320 -0.000 0.000 0.298 29 A C -0.052 177.504 177.584 -0.047 0.000 1.059 29 A CA -0.389 51.621 52.037 -0.045 0.000 0.698 29 A CB 1.667 20.629 19.000 -0.063 0.000 1.289 29 A HN 1.597 nan 8.150 nan 0.000 0.404 30 G N -0.178 108.588 108.800 -0.057 0.000 2.548 30 G HA2 0.459 4.418 3.960 -0.000 0.000 0.301 30 G HA3 0.459 4.418 3.960 -0.000 0.000 0.301 30 G C 0.116 174.956 174.900 -0.101 0.000 1.349 30 G CA -0.101 44.962 45.100 -0.062 0.000 0.792 30 G HN 0.813 nan 8.290 nan 0.000 0.481 31 R N -0.837 119.577 120.500 -0.144 0.000 2.066 31 R HA 0.081 4.421 4.340 -0.000 0.000 0.232 31 R C 1.552 177.599 176.300 -0.421 0.000 1.131 31 R CA 2.239 58.150 56.100 -0.317 0.000 0.955 31 R CB -0.551 29.502 30.300 -0.412 0.000 0.851 31 R HN 0.683 nan 8.270 nan 0.000 0.432 32 H N -2.074 116.984 119.070 -0.020 0.000 2.923 32 H HA 0.444 5.000 4.556 -0.000 0.000 0.268 32 H C -0.687 174.631 175.328 -0.016 0.000 1.148 32 H CA -0.077 55.961 56.048 -0.017 0.000 1.146 32 H CB 0.926 30.679 29.762 -0.014 0.000 1.607 32 H HN 0.010 nan 8.280 nan 0.000 0.566 33 S N 0.061 115.793 115.700 0.053 0.000 2.564 33 S HA 0.665 5.135 4.470 -0.000 0.000 0.274 33 S C -0.615 173.985 174.600 -0.000 0.000 1.124 33 S CA 0.050 58.268 58.200 0.030 0.000 0.869 33 S CB 1.600 64.819 63.200 0.030 0.000 1.105 33 S HN 0.677 nan 8.310 nan 0.000 0.472 34 G N 2.660 111.459 108.800 -0.002 0.000 2.459 34 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.685 34 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.685 34 G C -0.230 174.664 174.900 -0.010 0.000 1.303 34 G CA -0.162 44.931 45.100 -0.011 0.000 0.907 34 G HN 0.588 nan 8.290 nan 0.000 0.632 35 D N -1.234 119.160 120.400 -0.010 0.000 2.158 35 D HA -0.056 4.584 4.640 -0.000 0.000 0.197 35 D C 1.426 177.719 176.300 -0.013 0.000 0.995 35 D CA 2.190 56.185 54.000 -0.008 0.000 0.846 35 D CB 0.085 40.882 40.800 -0.005 0.000 0.941 35 D HN 0.462 nan 8.370 nan 0.000 0.456 36 V N -0.181 119.719 119.914 -0.022 0.000 2.962 36 V HA 0.364 4.484 4.120 -0.000 0.000 0.313 36 V C 0.172 176.238 176.094 -0.046 0.000 1.099 36 V CA -0.872 61.408 62.300 -0.033 0.000 0.971 36 V CB 2.281 34.080 31.823 -0.039 0.000 1.028 36 V HN 0.078 nan 8.190 nan 0.000 0.430 37 T N 0.045 114.567 114.554 -0.053 0.000 2.940 37 T HA 0.859 5.209 4.350 -0.000 0.000 0.288 37 T C -0.886 173.758 174.700 -0.093 0.000 1.033 37 T CA -0.916 61.142 62.100 -0.070 0.000 1.033 37 T CB 1.990 70.821 68.868 -0.062 0.000 1.079 37 T HN 0.886 nan 8.240 nan 0.000 0.496 38 V N 0.906 120.753 119.914 -0.112 0.000 2.852 38 V HA 0.453 4.573 4.120 -0.000 0.000 0.300 38 V C -1.980 174.039 176.094 -0.125 0.000 1.205 38 V CA -0.784 61.443 62.300 -0.121 0.000 0.940 38 V CB 2.156 33.891 31.823 -0.148 0.000 1.047 38 V HN 1.145 nan 8.190 nan 0.000 0.429 39 D N 5.421 125.755 120.400 -0.110 0.000 2.412 39 D HA 0.299 4.939 4.640 -0.000 0.000 0.224 39 D C 1.252 177.505 176.300 -0.078 0.000 1.093 39 D CA -0.293 53.647 54.000 -0.100 0.000 0.850 39 D CB 1.299 42.048 40.800 -0.086 0.000 1.046 39 D HN 0.658 nan 8.370 nan 0.000 0.507 40 I N 1.400 121.927 120.570 -0.072 0.000 2.830 40 I HA -0.077 4.093 4.170 -0.000 0.000 0.263 40 I C 1.493 177.583 176.117 -0.045 0.000 1.230 40 I CA 0.969 62.234 61.300 -0.058 0.000 1.480 40 I CB -0.434 37.538 38.000 -0.047 0.000 1.095 40 I HN 0.277 nan 8.210 nan 0.000 0.455 41 T N -1.510 113.018 114.554 -0.043 0.000 3.118 41 T HA -0.004 4.346 4.350 -0.000 0.000 0.260 41 T C 0.817 175.499 174.700 -0.031 0.000 1.139 41 T CA 0.055 62.135 62.100 -0.034 0.000 1.085 41 T CB -0.518 68.333 68.868 -0.028 0.000 0.934 41 T HN 0.466 nan 8.240 nan 0.000 0.518 42 N N 0.522 119.202 118.700 -0.034 0.000 2.479 42 N HA 0.300 5.040 4.740 -0.000 0.000 0.261 42 N C 0.736 176.233 175.510 -0.023 0.000 0.979 42 N CA -0.412 52.622 53.050 -0.027 0.000 0.930 42 N CB 1.305 39.775 38.487 -0.029 0.000 1.172 42 N HN 0.149 nan 8.380 nan 0.000 0.499 43 I N 2.735 123.297 120.570 -0.014 0.000 2.118 43 I HA -0.322 3.848 4.170 -0.000 0.000 0.241 43 I C 1.236 177.357 176.117 0.006 0.000 1.070 43 I CA 1.648 62.948 61.300 -0.001 0.000 1.327 43 I CB -0.023 37.978 38.000 0.001 0.000 1.034 43 I HN 0.547 nan 8.210 nan 0.000 0.405 44 D N -0.200 120.201 120.400 0.001 0.000 2.144 44 D HA -0.195 4.445 4.640 -0.000 0.000 0.199 44 D C 2.274 178.571 176.300 -0.004 0.000 0.984 44 D CA 1.470 55.473 54.000 0.005 0.000 0.834 44 D CB -0.108 40.694 40.800 0.002 0.000 0.955 44 D HN 0.182 nan 8.370 nan 0.000 0.465 45 S N -0.224 115.464 115.700 -0.019 0.000 2.370 45 S HA -0.151 4.319 4.470 -0.000 0.000 0.226 45 S C 1.926 176.490 174.600 -0.060 0.000 1.033 45 S CA 0.834 59.011 58.200 -0.039 0.000 1.011 45 S CB -0.303 62.867 63.200 -0.050 0.000 0.852 45 S HN 0.197 nan 8.310 nan 0.000 0.457 46 I N 1.454 121.990 120.570 -0.056 0.000 2.179 46 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 46 I C 2.572 178.664 176.117 -0.041 0.000 1.088 46 I CA 1.318 62.560 61.300 -0.096 0.000 1.357 46 I CB -0.289 37.694 38.000 -0.030 0.000 1.051 46 I HN 0.275 nan 8.210 nan 0.000 0.409 47 K N 0.453 120.886 120.400 0.056 0.000 2.057 47 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 47 K C 1.356 178.004 176.600 0.080 0.000 1.049 47 K CA 0.777 57.136 56.287 0.119 0.000 0.931 47 K CB -0.234 32.318 32.500 0.086 0.000 0.714 47 K HN 0.142 nan 8.250 nan 0.000 0.440 51 E N 0.976 121.270 120.200 0.157 0.000 2.051 51 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 51 E C 1.561 178.198 176.600 0.063 0.000 0.991 51 E CA 1.720 58.174 56.400 0.089 0.000 0.799 51 E CB -0.068 29.668 29.700 0.060 0.000 0.748 51 E HN 0.516 nan 8.360 nan 0.000 0.449 52 Q N 0.333 120.160 119.800 0.046 0.000 2.061 52 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 52 Q C 2.376 178.398 176.000 0.036 0.000 0.984 52 Q CA 1.552 57.372 55.803 0.028 0.000 0.846 52 Q CB -0.041 28.701 28.738 0.007 0.000 0.902 52 Q HN 0.155 nan 8.270 nan 0.000 0.421 53 V N -0.253 119.695 119.914 0.056 0.000 2.515 53 V HA -0.098 4.022 4.120 -0.000 0.000 0.250 53 V C 1.305 177.437 176.094 0.064 0.000 1.058 53 V CA 1.246 63.584 62.300 0.064 0.000 1.064 53 V CB -1.134 30.747 31.823 0.098 0.000 0.675 53 V HN 0.697 nan 8.190 nan 0.000 0.461 54 G N 0.297 109.142 108.800 0.075 0.000 2.601 54 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.252 54 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.252 54 G C -0.169 174.755 174.900 0.039 0.000 1.294 54 G CA -0.194 44.936 45.100 0.049 0.000 0.912 54 G HN 0.296 nan 8.290 nan 0.000 0.574 55 K N 0.699 121.107 120.400 0.013 0.000 2.322 55 K HA 0.496 4.816 4.320 -0.000 0.000 0.283 55 K C 0.721 177.314 176.600 -0.011 0.000 1.042 55 K CA 0.374 56.656 56.287 -0.010 0.000 0.958 55 K CB 1.133 33.622 32.500 -0.018 0.000 0.984 55 K HN 1.298 nan 8.250 nan 0.000 0.473 56 V N -1.114 118.782 119.914 -0.031 0.000 3.155 56 V HA 0.398 4.518 4.120 -0.000 0.000 0.313 56 V C 0.403 176.447 176.094 -0.083 0.000 1.162 56 V CA -0.715 61.560 62.300 -0.041 0.000 1.048 56 V CB 1.970 33.782 31.823 -0.020 0.000 1.092 56 V HN 0.604 nan 8.190 nan 0.000 0.447 57 D N 0.788 121.135 120.400 -0.089 0.000 2.301 57 D HA 0.423 5.063 4.640 -0.000 0.000 0.206 57 D C 0.603 176.802 176.300 -0.169 0.000 0.979 57 D CA 1.548 55.477 54.000 -0.120 0.000 0.874 57 D CB 1.297 42.035 40.800 -0.105 0.000 0.968 57 D HN 0.941 nan 8.370 nan 0.000 0.510 58 A N 0.563 123.288 122.820 -0.158 0.000 2.520 58 A HA 0.645 4.965 4.320 -0.000 0.000 0.298 58 A C -1.292 176.221 177.584 -0.117 0.000 1.051 58 A CA -0.547 51.386 52.037 -0.174 0.000 0.690 58 A CB 1.532 20.431 19.000 -0.167 0.000 1.281 58 A HN 0.009 nan 8.150 nan 0.000 0.402 59 I N 1.962 122.455 120.570 -0.128 0.000 2.418 59 I HA 0.482 4.652 4.170 -0.000 0.000 0.287 59 I C -0.993 175.207 176.117 0.137 0.000 1.008 59 I CA -0.882 60.435 61.300 0.029 0.000 1.104 59 I CB 2.069 40.123 38.000 0.089 0.000 1.264 59 I HN 0.329 nan 8.210 nan 0.000 0.438 60 V N 4.620 124.623 119.914 0.148 0.000 2.444 60 V HA 0.355 4.475 4.120 -0.000 0.000 0.294 60 V C -0.099 176.098 176.094 0.173 0.000 1.022 60 V CA -0.543 61.873 62.300 0.193 0.000 0.850 60 V CB 1.797 33.707 31.823 0.145 0.000 0.992 60 V HN 0.753 nan 8.190 nan 0.000 0.426 61 S N 3.966 119.804 115.700 0.230 0.000 2.448 61 S HA 0.689 5.159 4.470 -0.000 0.000 0.320 61 S C 0.287 175.002 174.600 0.192 0.000 1.071 61 S CA 0.072 58.374 58.200 0.170 0.000 1.113 61 S CB 1.083 64.382 63.200 0.166 0.000 0.972 61 S HN 1.068 nan 8.310 nan 0.000 0.465 62 A N 4.402 127.265 122.820 0.071 0.000 3.041 62 A HA 0.582 4.902 4.320 -0.000 0.000 0.307 62 A C 0.364 177.965 177.584 0.028 0.000 1.116 62 A CA -0.441 51.617 52.037 0.035 0.000 1.001 62 A CB -0.036 18.861 19.000 -0.172 0.000 1.112 62 A HN 0.691 nan 8.150 nan 0.000 0.556 63 T N -1.031 113.553 114.554 0.051 0.000 2.812 63 T HA 0.729 5.079 4.350 -0.000 0.000 0.294 63 T C -0.373 174.346 174.700 0.031 0.000 1.159 63 T CA 0.446 62.560 62.100 0.024 0.000 1.008 63 T CB 1.703 70.575 68.868 0.006 0.000 1.289 63 T HN 1.978 nan 8.240 nan 0.000 0.514 64 G N 1.485 110.293 108.800 0.013 0.000 3.055 64 G HA2 0.204 4.164 3.960 -0.000 0.000 0.685 64 G HA3 0.204 4.164 3.960 -0.000 0.000 0.685 64 G C -0.793 174.114 174.900 0.011 0.000 1.212 64 G CA -0.292 44.814 45.100 0.011 0.000 0.822 64 G HN 0.814 nan 8.290 nan 0.000 0.610 65 S N 0.005 115.708 115.700 0.005 0.000 2.537 65 S HA 0.959 5.429 4.470 -0.000 0.000 0.301 65 S C 0.355 174.963 174.600 0.013 0.000 1.092 65 S CA -0.024 58.179 58.200 0.005 0.000 1.048 65 S CB 2.007 65.207 63.200 0.000 0.000 1.053 65 S HN 2.072 nan 8.310 nan 0.000 0.501 66 A N 1.617 124.451 122.820 0.022 0.000 2.374 66 A HA 0.700 5.020 4.320 -0.000 0.000 0.305 66 A C -0.035 177.585 177.584 0.060 0.000 1.053 66 A CA -0.725 51.336 52.037 0.041 0.000 0.726 66 A CB 0.677 19.712 19.000 0.058 0.000 1.229 66 A HN 0.613 nan 8.150 nan 0.000 0.431 67 T N 1.827 116.413 114.554 0.054 0.000 2.908 67 T HA 0.135 4.485 4.350 -0.000 0.000 0.301 67 T C -0.342 174.431 174.700 0.123 0.000 1.019 67 T CA 1.295 63.434 62.100 0.065 0.000 1.152 67 T CB -0.430 68.456 68.868 0.029 0.000 0.966 67 T HN 0.427 nan 8.240 nan 0.000 0.540 68 F N 3.959 123.864 119.950 -0.075 0.000 2.389 68 F HA 0.440 4.967 4.527 -0.000 0.000 0.327 68 F C 0.373 176.109 175.800 -0.107 0.000 1.204 68 F CA -0.545 57.385 58.000 -0.116 0.000 1.209 68 F CB 0.316 39.206 39.000 -0.183 0.000 1.460 68 F HN 0.486 nan 8.300 nan 0.000 0.537 69 S N 4.387 119.964 115.700 -0.206 0.000 2.532 69 S HA 0.644 5.114 4.470 -0.000 0.000 0.301 69 S C -2.776 171.682 174.600 -0.237 0.000 1.083 69 S CA -1.879 56.209 58.200 -0.187 0.000 1.025 69 S CB 1.478 64.628 63.200 -0.083 0.000 1.056 69 S HN 0.186 nan 8.310 nan 0.000 0.494 70 P HA 0.038 nan 4.420 nan 0.000 0.265 70 P C 0.954 178.189 177.300 -0.108 0.000 1.187 70 P CA -0.267 62.741 63.100 -0.153 0.000 0.766 70 P CB 0.359 31.998 31.700 -0.101 0.000 0.820 71 L N 4.134 125.300 121.223 -0.094 0.000 2.013 71 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 71 L C 1.975 178.817 176.870 -0.047 0.000 1.073 71 L CA 2.833 57.634 54.840 -0.064 0.000 0.753 71 L CB -1.685 40.343 42.059 -0.052 0.000 0.890 71 L HN 0.497 nan 8.230 nan 0.000 0.432 72 T N -4.695 109.833 114.554 -0.044 0.000 3.113 72 T HA -0.024 4.326 4.350 -0.000 0.000 0.263 72 T C 1.420 176.101 174.700 -0.031 0.000 1.143 72 T CA 0.990 63.071 62.100 -0.032 0.000 1.090 72 T CB -0.230 68.621 68.868 -0.028 0.000 0.922 72 T HN 0.283 nan 8.240 nan 0.000 0.521 73 E N -0.043 120.133 120.200 -0.039 0.000 2.498 73 E HA 0.344 4.694 4.350 -0.000 0.000 0.203 73 E C -0.111 176.469 176.600 -0.033 0.000 1.013 73 E CA -0.282 56.098 56.400 -0.034 0.000 0.927 73 E CB 0.216 29.893 29.700 -0.039 0.000 1.012 73 E HN 0.375 nan 8.360 nan 0.000 0.482 74 L N 2.254 123.455 121.223 -0.037 0.000 2.312 74 L HA 0.251 4.591 4.340 -0.000 0.000 0.287 74 L C 0.115 176.972 176.870 -0.021 0.000 1.091 74 L CA -0.055 54.766 54.840 -0.032 0.000 0.846 74 L CB -0.184 41.852 42.059 -0.038 0.000 1.219 74 L HN 0.016 nan 8.230 nan 0.000 0.439 75 T N 2.420 116.964 114.554 -0.016 0.000 2.881 75 T HA 0.482 4.832 4.350 -0.000 0.000 0.278 75 T C -1.732 172.962 174.700 -0.010 0.000 0.982 75 T CA -1.660 60.433 62.100 -0.012 0.000 0.989 75 T CB 0.988 69.850 68.868 -0.010 0.000 1.058 75 T HN 0.385 nan 8.240 nan 0.000 0.529 76 P HA -0.106 nan 4.420 nan 0.000 0.216 76 P C 1.245 178.542 177.300 -0.006 0.000 1.153 76 P CA 1.166 64.262 63.100 -0.007 0.000 0.858 76 P CB 0.036 31.732 31.700 -0.006 0.000 0.789 77 E N -0.272 119.925 120.200 -0.006 0.000 2.051 77 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 77 E C 1.906 178.503 176.600 -0.004 0.000 0.991 77 E CA 1.313 57.710 56.400 -0.005 0.000 0.799 77 E CB -0.567 29.131 29.700 -0.004 0.000 0.748 77 E HN 0.258 nan 8.360 nan 0.000 0.449 78 K N 0.274 120.671 120.400 -0.004 0.000 2.097 78 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 78 K C 2.030 178.630 176.600 -0.001 0.000 1.049 78 K CA 1.098 57.383 56.287 -0.003 0.000 0.933 78 K CB -0.148 32.349 32.500 -0.007 0.000 0.717 78 K HN 0.124 nan 8.250 nan 0.000 0.442 79 N N 0.468 119.165 118.700 -0.004 0.000 2.331 79 N HA -0.097 4.643 4.740 -0.000 0.000 0.180 79 N C 1.645 177.154 175.510 -0.002 0.000 1.019 79 N CA 0.621 53.669 53.050 -0.002 0.000 0.881 79 N CB 0.108 38.593 38.487 -0.005 0.000 0.972 79 N HN 0.133 nan 8.380 nan 0.000 0.435 80 A N 0.603 123.421 122.820 -0.004 0.000 2.019 80 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 80 A C 2.299 179.879 177.584 -0.006 0.000 1.164 80 A CA 0.960 52.994 52.037 -0.006 0.000 0.644 80 A CB -0.475 18.521 19.000 -0.006 0.000 0.805 80 A HN 0.179 nan 8.150 nan 0.000 0.449 81 V N -0.402 119.511 119.914 -0.002 0.000 2.270 81 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 81 V C 2.719 178.812 176.094 -0.001 0.000 1.043 81 V CA 2.450 64.749 62.300 -0.001 0.000 1.014 81 V CB -1.480 30.345 31.823 0.004 0.000 0.645 81 V HN 0.588 nan 8.190 nan 0.000 0.447 82 T N 0.668 115.225 114.554 0.004 0.000 2.665 82 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 82 T C 1.841 176.539 174.700 -0.003 0.000 1.035 82 T CA 2.108 64.212 62.100 0.007 0.000 1.151 82 T CB -0.411 68.465 68.868 0.014 0.000 0.862 82 T HN 0.341 nan 8.240 nan 0.000 0.438 83 I N 1.793 122.358 120.570 -0.008 0.000 2.248 83 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 83 I C 2.744 178.846 176.117 -0.026 0.000 1.107 83 I CA 1.636 62.926 61.300 -0.017 0.000 1.373 83 I CB -0.462 37.529 38.000 -0.016 0.000 1.055 83 I HN 0.363 nan 8.210 nan 0.000 0.418 84 S N -1.699 113.988 115.700 -0.021 0.000 2.496 84 S HA -0.033 4.437 4.470 -0.000 0.000 0.224 84 S C 1.727 176.310 174.600 -0.028 0.000 0.996 84 S CA 0.893 59.078 58.200 -0.026 0.000 0.927 84 S CB 0.245 63.433 63.200 -0.021 0.000 0.774 84 S HN 0.396 nan 8.310 nan 0.000 0.524 85 S N 1.261 116.948 115.700 -0.022 0.000 3.037 85 S HA 0.294 4.764 4.470 -0.000 0.000 0.173 85 S C 1.608 176.198 174.600 -0.016 0.000 0.681 85 S CA 0.332 58.520 58.200 -0.019 0.000 0.807 85 S CB -0.251 62.943 63.200 -0.011 0.000 0.789 85 S HN 0.336 nan 8.310 nan 0.000 0.637 86 K N 1.280 121.678 120.400 -0.003 0.000 2.103 86 K HA 0.031 4.350 4.320 -0.000 0.000 0.207 86 K C 1.993 178.590 176.600 -0.005 0.000 1.048 86 K CA 1.581 57.872 56.287 0.007 0.000 0.930 86 K CB -0.664 31.849 32.500 0.023 0.000 0.716 86 K HN 0.430 nan 8.250 nan 0.000 0.444 87 L N -1.310 119.903 121.223 -0.017 0.000 2.051 87 L HA 0.120 4.460 4.340 -0.000 0.000 0.202 87 L C 2.193 179.013 176.870 -0.083 0.000 1.097 87 L CA 1.534 56.350 54.840 -0.040 0.000 0.762 87 L CB -0.824 41.217 42.059 -0.031 0.000 0.913 87 L HN 0.337 nan 8.230 nan 0.000 0.447 88 G N -1.271 107.482 108.800 -0.078 0.000 2.421 88 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.217 88 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.217 88 G C 1.404 176.245 174.900 -0.099 0.000 1.143 88 G CA 0.537 45.575 45.100 -0.103 0.000 0.784 88 G HN 0.586 nan 8.290 nan 0.000 0.541 89 G N 0.413 109.173 108.800 -0.066 0.000 2.421 89 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 89 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 89 G C 1.769 176.637 174.900 -0.053 0.000 1.171 89 G CA 0.963 46.032 45.100 -0.052 0.000 0.775 89 G HN 0.482 nan 8.290 nan 0.000 0.543 90 Q N -0.327 119.442 119.800 -0.052 0.000 2.119 90 Q HA 0.044 4.384 4.340 -0.000 0.000 0.201 90 Q C 2.638 178.570 176.000 -0.114 0.000 0.972 90 Q CA 0.758 56.538 55.803 -0.038 0.000 0.847 90 Q CB -0.116 28.619 28.738 -0.006 0.000 0.903 90 Q HN 0.524 nan 8.270 nan 0.000 0.433 91 I N 1.136 121.567 120.570 -0.232 0.000 2.252 91 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 91 I C 1.670 177.580 176.117 -0.346 0.000 1.102 91 I CA 0.673 61.679 61.300 -0.490 0.000 1.385 91 I CB -0.222 37.318 38.000 -0.766 0.000 1.064 91 I HN 0.177 nan 8.210 nan 0.000 0.414 92 N N 0.931 119.514 118.700 -0.195 0.000 2.223 92 N HA -0.127 4.613 4.740 -0.000 0.000 0.185 92 N C 1.893 177.406 175.510 0.005 0.000 1.016 92 N CA 1.189 54.185 53.050 -0.089 0.000 0.863 92 N CB -0.413 38.041 38.487 -0.054 0.000 0.983 92 N HN 0.322 nan 8.380 nan 0.000 0.429 93 L N -0.047 121.194 121.223 0.030 0.000 2.127 93 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 93 L C 2.040 179.015 176.870 0.175 0.000 1.089 93 L CA 0.674 55.631 54.840 0.196 0.000 0.757 93 L CB -0.350 41.819 42.059 0.184 0.000 0.899 93 L HN 0.005 nan 8.230 nan 0.000 0.434 94 V N -0.132 119.707 119.914 -0.126 0.000 2.302 94 V HA -0.210 3.910 4.120 -0.000 0.000 0.243 94 V C 2.332 178.310 176.094 -0.194 0.000 1.036 94 V CA 1.305 63.301 62.300 -0.506 0.000 1.020 94 V CB -0.290 31.239 31.823 -0.489 0.000 0.657 94 V HN 0.316 nan 8.190 nan 0.000 0.453 95 L N -0.463 120.710 121.223 -0.083 0.000 2.127 95 L HA -0.168 4.172 4.340 -0.000 0.000 0.211 95 L C 2.161 179.040 176.870 0.016 0.000 1.089 95 L CA 1.503 56.336 54.840 -0.011 0.000 0.757 95 L CB -0.488 41.556 42.059 -0.025 0.000 0.899 95 L HN 0.321 nan 8.230 nan 0.000 0.434 96 L N -1.227 120.028 121.223 0.053 0.000 2.554 96 L HA 0.146 4.486 4.340 -0.000 0.000 0.225 96 L C 2.128 178.941 176.870 -0.094 0.000 1.104 96 L CA 0.383 55.272 54.840 0.081 0.000 0.866 96 L CB -0.217 41.962 42.059 0.201 0.000 1.047 96 L HN 0.181 nan 8.230 nan 0.000 0.468 97 G N -0.565 108.132 108.800 -0.170 0.000 3.020 97 G HA2 0.094 4.054 3.960 -0.000 0.000 0.217 97 G HA3 0.094 4.054 3.960 -0.000 0.000 0.217 97 G C 1.423 176.263 174.900 -0.100 0.000 1.144 97 G CA -0.171 44.570 45.100 -0.598 0.000 0.760 97 G HN 0.167 nan 8.290 nan 0.000 0.548 98 I N 1.039 121.701 120.570 0.154 0.000 2.264 98 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 98 I C 1.895 178.007 176.117 -0.008 0.000 1.111 98 I CA 1.066 62.474 61.300 0.181 0.000 1.382 98 I CB 0.032 38.130 38.000 0.164 0.000 1.060 98 I HN -0.012 nan 8.210 nan 0.000 0.418 99 D N 0.148 120.512 120.400 -0.060 0.000 2.312 99 D HA -0.068 4.572 4.640 -0.000 0.000 0.211 99 D C 2.079 178.317 176.300 -0.103 0.000 0.964 99 D CA 0.828 54.787 54.000 -0.068 0.000 0.877 99 D CB 0.102 40.871 40.800 -0.051 0.000 0.924 99 D HN 0.185 nan 8.370 nan 0.000 0.515 100 S N -0.400 115.188 115.700 -0.187 0.000 2.575 100 S HA 0.156 4.626 4.470 -0.000 0.000 0.215 100 S C 0.893 175.404 174.600 -0.147 0.000 0.966 100 S CA -0.175 57.922 58.200 -0.172 0.000 0.911 100 S CB 0.712 63.745 63.200 -0.279 0.000 0.780 100 S HN 0.178 nan 8.310 nan 0.000 0.514 101 L N 2.537 123.659 121.223 -0.169 0.000 2.312 101 L HA 0.339 4.679 4.340 -0.000 0.000 0.281 101 L C 0.092 176.892 176.870 -0.117 0.000 1.070 101 L CA -0.751 53.977 54.840 -0.185 0.000 0.805 101 L CB 0.668 42.551 42.059 -0.293 0.000 1.174 101 L HN 0.101 nan 8.230 nan 0.000 0.434 102 N N 1.494 120.132 118.700 -0.103 0.000 2.415 102 N HA 0.003 4.743 4.740 -0.000 0.000 0.248 102 N C -0.618 174.850 175.510 -0.071 0.000 1.271 102 N CA -0.304 52.703 53.050 -0.072 0.000 0.913 102 N CB 0.424 38.874 38.487 -0.061 0.000 1.129 102 N HN 0.441 nan 8.380 nan 0.000 0.444 103 D N 1.572 121.943 120.400 -0.048 0.000 2.525 103 D HA -0.036 4.604 4.640 -0.000 0.000 0.235 103 D C 0.657 176.930 176.300 -0.044 0.000 1.137 103 D CA 0.781 54.758 54.000 -0.040 0.000 0.868 103 D CB 0.300 41.084 40.800 -0.026 0.000 1.180 103 D HN 0.383 nan 8.370 nan 0.000 0.465 104 K N -0.473 119.901 120.400 -0.042 0.000 3.446 104 K HA -0.128 4.192 4.320 -0.000 0.000 0.312 104 K C 0.798 177.358 176.600 -0.067 0.000 1.329 104 K CA 0.875 57.137 56.287 -0.042 0.000 0.935 104 K CB -1.996 30.487 32.500 -0.030 0.000 1.281 104 K HN 0.602 nan 8.250 nan 0.000 0.457 105 G N 1.158 109.901 108.800 -0.096 0.000 2.611 105 G HA2 0.421 4.381 3.960 -0.000 0.000 0.273 105 G HA3 0.421 4.381 3.960 -0.000 0.000 0.273 105 G C 0.045 174.849 174.900 -0.161 0.000 1.305 105 G CA 0.372 45.383 45.100 -0.148 0.000 1.010 105 G HN 0.387 nan 8.290 nan 0.000 0.509 106 S N -1.756 113.811 115.700 -0.222 0.000 2.556 106 S HA 0.709 5.179 4.470 -0.000 0.000 0.271 106 S C -1.314 173.118 174.600 -0.280 0.000 1.135 106 S CA -0.887 57.213 58.200 -0.167 0.000 0.858 106 S CB 1.650 64.807 63.200 -0.072 0.000 1.114 106 S HN 0.350 nan 8.310 nan 0.000 0.468 107 F N 1.004 120.965 119.950 0.018 0.000 2.450 107 F HA 0.646 5.173 4.527 -0.000 0.000 0.332 107 F C 0.611 176.446 175.800 0.058 0.000 1.093 107 F CA -0.262 57.769 58.000 0.052 0.000 1.003 107 F CB 2.418 41.461 39.000 0.070 0.000 1.151 107 F HN 0.615 nan 8.300 nan 0.000 0.474 108 T N 4.666 119.392 114.554 0.287 0.000 2.841 108 T HA 0.613 4.963 4.350 -0.000 0.000 0.285 108 T C -0.951 173.900 174.700 0.251 0.000 0.991 108 T CA -0.534 61.694 62.100 0.215 0.000 0.966 108 T CB 1.273 70.273 68.868 0.221 0.000 0.962 108 T HN 0.090 nan 8.240 nan 0.000 0.438 109 L N 2.369 123.689 121.223 0.162 0.000 2.319 109 L HA 0.674 5.014 4.340 -0.000 0.000 0.267 109 L C 0.517 177.471 176.870 0.140 0.000 1.011 109 L CA -0.449 54.492 54.840 0.169 0.000 0.818 109 L CB 1.861 43.997 42.059 0.130 0.000 1.316 109 L HN 0.621 nan 8.230 nan 0.000 0.432 110 T N 0.669 115.334 114.554 0.184 0.000 2.794 110 T HA 0.624 4.974 4.350 -0.000 0.000 0.280 110 T C 0.516 175.291 174.700 0.125 0.000 0.987 110 T CA -0.352 61.861 62.100 0.189 0.000 0.993 110 T CB 1.360 70.401 68.868 0.288 0.000 0.939 110 T HN 0.834 nan 8.240 nan 0.000 0.449 111 T N 0.467 115.086 114.554 0.109 0.000 1.878 111 T HA 0.854 5.204 4.350 -0.000 0.000 0.182 111 T C 0.523 175.307 174.700 0.140 0.000 0.686 111 T CA -0.138 62.028 62.100 0.110 0.000 1.483 111 T CB 0.411 69.336 68.868 0.096 0.000 3.294 111 T HN 1.011 nan 8.240 nan 0.000 0.405 112 G N -0.121 108.785 108.800 0.176 0.000 2.368 112 G HA2 0.404 4.364 3.960 -0.000 0.000 0.303 112 G HA3 0.404 4.364 3.960 -0.000 0.000 0.303 112 G C -0.933 174.111 174.900 0.239 0.000 1.590 112 G CA -0.619 44.607 45.100 0.210 0.000 0.938 112 G HN 0.861 nan 8.290 nan 0.000 0.675 117 D N 2.347 122.776 120.400 0.048 0.000 2.443 117 D HA 0.214 4.854 4.640 -0.000 0.000 0.281 117 D C -2.602 173.829 176.300 0.220 0.000 1.210 117 D CA -1.700 52.349 54.000 0.082 0.000 0.875 117 D CB 1.115 41.924 40.800 0.016 0.000 1.125 117 D HN -0.087 nan 8.370 nan 0.000 0.503 118 P HA 0.327 nan 4.420 nan 0.000 0.274 118 P C 0.110 177.486 177.300 0.125 0.000 1.231 118 P CA -0.445 62.728 63.100 0.122 0.000 0.790 118 P CB 1.253 32.993 31.700 0.067 0.000 0.951 119 I N -2.003 118.587 120.570 0.034 0.000 3.002 119 I HA 0.510 4.680 4.170 -0.000 0.000 0.310 119 I C -0.320 175.744 176.117 -0.088 0.000 1.087 119 I CA -1.638 59.632 61.300 -0.051 0.000 1.017 119 I CB 1.846 39.674 38.000 -0.287 0.000 1.226 119 I HN -0.062 nan 8.210 nan 0.000 0.443 120 V N 3.925 123.782 119.914 -0.095 0.000 2.673 120 V HA 0.052 4.172 4.120 -0.000 0.000 0.303 120 V C 0.730 176.654 176.094 -0.283 0.000 1.046 120 V CA 0.656 62.876 62.300 -0.132 0.000 1.126 120 V CB 0.193 31.964 31.823 -0.087 0.000 0.934 120 V HN 1.061 nan 8.190 nan 0.000 0.487 121 Q N 1.994 121.578 119.800 -0.359 0.000 2.342 121 Q HA -0.195 4.144 4.340 -0.000 0.000 0.196 121 Q C 1.380 177.053 176.000 -0.545 0.000 0.629 121 Q CA 1.033 56.436 55.803 -0.665 0.000 1.365 121 Q CB -1.718 26.185 28.738 -1.391 0.000 1.406 121 Q HN 1.049 nan 8.270 nan 0.000 0.840 122 G N -0.299 108.360 108.800 -0.234 0.000 3.042 122 G HA2 0.345 4.305 3.960 -0.000 0.000 0.212 122 G HA3 0.345 4.305 3.960 -0.000 0.000 0.212 122 G C 1.234 176.139 174.900 0.009 0.000 1.166 122 G CA 0.684 45.775 45.100 -0.015 0.000 0.767 122 G HN 0.441 nan 8.290 nan 0.000 0.546 123 A N 0.777 123.576 122.820 -0.034 0.000 1.902 123 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 123 A C 2.564 180.155 177.584 0.011 0.000 1.181 123 A CA 2.246 54.278 52.037 -0.010 0.000 0.623 123 A CB -0.590 18.394 19.000 -0.027 0.000 0.818 123 A HN 0.395 nan 8.150 nan 0.000 0.443 124 S N -0.797 114.909 115.700 0.010 0.000 2.371 124 S HA 0.080 4.550 4.470 -0.000 0.000 0.224 124 S C 2.160 176.788 174.600 0.047 0.000 1.029 124 S CA 1.308 59.522 58.200 0.023 0.000 0.978 124 S CB -0.412 62.798 63.200 0.017 0.000 0.833 124 S HN 0.768 nan 8.310 nan 0.000 0.466 125 A N 1.760 124.626 122.820 0.076 0.000 1.930 125 A HA 0.452 4.772 4.320 -0.000 0.000 0.217 125 A C 1.475 179.109 177.584 0.083 0.000 1.175 125 A CA 1.124 53.215 52.037 0.091 0.000 0.627 125 A CB -1.365 17.716 19.000 0.135 0.000 0.815 125 A HN 0.749 nan 8.150 nan 0.000 0.443 129 N N 1.533 120.271 118.700 0.064 0.000 2.120 129 N HA -0.076 4.664 4.740 -0.000 0.000 0.188 129 N C 1.791 177.344 175.510 0.073 0.000 1.024 129 N CA 1.998 55.095 53.050 0.078 0.000 0.852 129 N CB -0.686 37.862 38.487 0.101 0.000 1.003 129 N HN 0.568 nan 8.380 nan 0.000 0.424 130 G N 0.501 109.341 108.800 0.067 0.000 2.418 130 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.217 130 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.217 130 G C 1.659 176.594 174.900 0.058 0.000 1.158 130 G CA 1.197 46.333 45.100 0.060 0.000 0.771 130 G HN 0.461 nan 8.290 nan 0.000 0.545 131 A N 0.118 122.969 122.820 0.052 0.000 1.877 131 A HA 0.060 4.380 4.320 -0.000 0.000 0.216 131 A C 2.592 180.227 177.584 0.084 0.000 1.186 131 A CA 1.898 53.967 52.037 0.054 0.000 0.620 131 A CB -0.672 18.343 19.000 0.025 0.000 0.822 131 A HN 0.265 nan 8.150 nan 0.000 0.443 132 V N -0.320 119.637 119.914 0.072 0.000 2.427 132 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 132 V C 2.708 178.877 176.094 0.125 0.000 1.051 132 V CA 2.324 64.684 62.300 0.100 0.000 1.048 132 V CB -1.116 30.745 31.823 0.064 0.000 0.666 132 V HN 0.613 nan 8.190 nan 0.000 0.456 133 T N 0.544 115.147 114.554 0.081 0.000 2.674 133 T HA -0.149 4.201 4.350 -0.000 0.000 0.265 133 T C 2.090 176.813 174.700 0.039 0.000 1.039 133 T CA 1.723 63.851 62.100 0.047 0.000 1.150 133 T CB -0.412 68.480 68.868 0.039 0.000 0.864 133 T HN 0.559 nan 8.240 nan 0.000 0.427 134 A N 1.057 123.912 122.820 0.057 0.000 1.898 134 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 134 A C 2.024 179.637 177.584 0.049 0.000 1.181 134 A CA 1.361 53.423 52.037 0.042 0.000 0.620 134 A CB -1.012 18.018 19.000 0.050 0.000 0.819 134 A HN 0.474 nan 8.150 nan 0.000 0.442 135 F N 1.265 121.197 119.950 -0.030 0.000 2.065 135 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 135 F C 2.505 178.273 175.800 -0.053 0.000 1.112 135 F CA 1.556 59.531 58.000 -0.042 0.000 1.212 135 F CB -0.607 38.364 39.000 -0.048 0.000 0.975 135 F HN 0.248 nan 8.300 nan 0.000 0.476 136 A N 0.167 122.934 122.820 -0.089 0.000 1.902 136 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 136 A C 2.340 179.796 177.584 -0.214 0.000 1.181 136 A CA 1.958 53.883 52.037 -0.186 0.000 0.623 136 A CB -0.962 18.026 19.000 -0.020 0.000 0.818 136 A HN 0.516 nan 8.150 nan 0.000 0.443 137 K N -0.600 119.714 120.400 -0.143 0.000 2.032 137 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 137 K C 2.396 178.905 176.600 -0.151 0.000 1.048 137 K CA 1.692 57.904 56.287 -0.125 0.000 0.927 137 K CB -0.255 32.196 32.500 -0.082 0.000 0.712 137 K HN 0.417 nan 8.250 nan 0.000 0.441 138 S N -0.289 115.302 115.700 -0.182 0.000 2.355 138 S HA -0.074 4.396 4.470 -0.000 0.000 0.222 138 S C 1.941 176.383 174.600 -0.263 0.000 1.031 138 S CA 1.125 59.212 58.200 -0.187 0.000 0.993 138 S CB -0.311 62.796 63.200 -0.154 0.000 0.859 138 S HN 0.485 nan 8.310 nan 0.000 0.453 139 A N 1.562 124.101 122.820 -0.468 0.000 1.940 139 A HA 0.038 4.358 4.320 -0.000 0.000 0.219 139 A C 2.407 179.836 177.584 -0.259 0.000 1.176 139 A CA 1.988 53.727 52.037 -0.497 0.000 0.631 139 A CB -1.380 17.067 19.000 -0.922 0.000 0.814 139 A HN 0.745 nan 8.150 nan 0.000 0.446 140 A N 0.651 123.346 122.820 -0.208 0.000 1.997 140 A HA -0.200 4.120 4.320 -0.000 0.000 0.221 140 A C 2.060 179.593 177.584 -0.084 0.000 1.172 140 A CA 1.775 53.743 52.037 -0.114 0.000 0.645 140 A CB -0.916 18.023 19.000 -0.102 0.000 0.813 140 A HN 1.145 nan 8.150 nan 0.000 0.454 141 I N -3.757 116.756 120.570 -0.094 0.000 3.251 141 I HA 0.133 4.303 4.170 -0.000 0.000 0.277 141 I C 0.634 176.717 176.117 -0.057 0.000 1.268 141 I CA 0.292 61.552 61.300 -0.066 0.000 1.449 141 I CB -0.079 37.884 38.000 -0.062 0.000 1.083 141 I HN 0.222 nan 8.210 nan 0.000 0.464 145 R N 0.405 120.902 120.500 -0.004 0.000 3.641 145 R HA -0.009 4.331 4.340 -0.000 0.000 0.286 145 R C 0.955 177.247 176.300 -0.014 0.000 1.153 145 R CA 1.188 57.282 56.100 -0.010 0.000 0.775 145 R CB -2.306 27.986 30.300 -0.014 0.000 1.215 145 R HN 1.352 nan 8.270 nan 0.000 0.474 146 G N -0.196 108.598 108.800 -0.010 0.000 2.148 146 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.254 146 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.254 146 G C 0.343 175.235 174.900 -0.013 0.000 0.981 146 G CA 0.260 45.353 45.100 -0.011 0.000 0.670 146 G HN 0.415 nan 8.290 nan 0.000 0.528 147 I N 0.795 121.360 120.570 -0.009 0.000 2.648 147 I HA 0.264 4.434 4.170 -0.000 0.000 0.284 147 I C 1.223 177.350 176.117 0.017 0.000 1.153 147 I CA 0.138 61.433 61.300 -0.008 0.000 1.426 147 I CB 0.449 38.455 38.000 0.010 0.000 1.381 147 I HN 0.145 nan 8.210 nan 0.000 0.571 148 R N 6.278 126.787 120.500 0.014 0.000 2.787 148 R HA 0.795 5.135 4.340 -0.000 0.000 0.271 148 R C -0.885 175.469 176.300 0.091 0.000 0.993 148 R CA -0.983 55.137 56.100 0.032 0.000 0.993 148 R CB 2.327 32.635 30.300 0.013 0.000 1.155 148 R HN 0.548 nan 8.270 nan 0.000 0.486 149 I N 1.293 121.905 120.570 0.069 0.000 2.586 149 I HA 0.365 4.535 4.170 -0.000 0.000 0.288 149 I C -1.615 174.501 176.117 -0.001 0.000 1.147 149 I CA -0.535 60.827 61.300 0.104 0.000 1.047 149 I CB 1.587 39.657 38.000 0.117 0.000 1.244 149 I HN 0.629 nan 8.210 nan 0.000 0.429 150 N N 3.927 122.624 118.700 -0.005 0.000 2.509 150 N HA 0.596 5.336 4.740 -0.000 0.000 0.280 150 N C -1.232 174.213 175.510 -0.108 0.000 1.306 150 N CA -0.476 52.493 53.050 -0.135 0.000 0.782 150 N CB 2.334 40.684 38.487 -0.229 0.000 1.493 150 N HN 0.611 nan 8.380 nan 0.000 0.498 151 T N -2.696 111.741 114.554 -0.196 0.000 2.908 151 T HA 0.663 5.013 4.350 -0.000 0.000 0.290 151 T C -0.548 174.034 174.700 -0.197 0.000 1.034 151 T CA -0.651 61.368 62.100 -0.134 0.000 1.010 151 T CB 1.278 70.108 68.868 -0.063 0.000 1.068 151 T HN 0.106 nan 8.240 nan 0.000 0.481 152 V N 1.961 121.740 119.914 -0.224 0.000 2.448 152 V HA 0.667 4.787 4.120 -0.000 0.000 0.295 152 V C 0.034 176.081 176.094 -0.078 0.000 1.025 152 V CA -0.729 61.417 62.300 -0.256 0.000 0.859 152 V CB 1.680 33.037 31.823 -0.777 0.000 0.988 152 V HN 1.069 nan 8.190 nan 0.000 0.431 153 S N 7.159 122.849 115.700 -0.016 0.000 2.601 153 S HA 0.605 5.075 4.470 -0.000 0.000 0.312 153 S C -2.668 172.052 174.600 0.200 0.000 1.107 153 S CA -1.376 56.891 58.200 0.113 0.000 1.129 153 S CB 1.097 64.386 63.200 0.148 0.000 0.982 153 S HN 0.560 nan 8.310 nan 0.000 0.469 154 P HA 0.342 nan 4.420 nan 0.000 0.284 154 P C -0.351 177.141 177.300 0.321 0.000 1.258 154 P CA -0.813 62.438 63.100 0.252 0.000 0.824 154 P CB 0.616 32.427 31.700 0.185 0.000 1.038 155 N N 0.390 119.281 118.700 0.318 0.000 2.347 155 N HA 0.056 4.796 4.740 -0.000 0.000 0.253 155 N C -0.485 175.027 175.510 0.004 0.000 1.274 155 N CA -0.437 52.721 53.050 0.180 0.000 0.941 155 N CB 0.350 38.960 38.487 0.205 0.000 1.200 155 N HN 0.138 nan 8.380 nan 0.000 0.514 156 V N 2.007 121.804 119.914 -0.196 0.000 2.720 156 V HA 0.005 4.125 4.120 -0.000 0.000 0.307 156 V C 0.059 176.079 176.094 -0.123 0.000 1.071 156 V CA 0.164 62.254 62.300 -0.350 0.000 1.199 156 V CB -0.269 31.095 31.823 -0.765 0.000 0.900 156 V HN 0.363 nan 8.190 nan 0.000 0.494 157 L N 6.670 127.853 121.223 -0.067 0.000 2.349 157 L HA 0.342 4.682 4.340 -0.000 0.000 0.275 157 L C 1.482 178.366 176.870 0.024 0.000 1.115 157 L CA -0.209 54.623 54.840 -0.013 0.000 0.820 157 L CB 0.578 42.640 42.059 0.006 0.000 1.135 157 L HN 0.734 nan 8.230 nan 0.000 0.445 158 E N 1.718 121.908 120.200 -0.016 0.000 2.097 158 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 158 E C 1.332 177.988 176.600 0.092 0.000 1.000 158 E CA 1.702 58.101 56.400 -0.002 0.000 0.804 158 E CB 0.099 29.771 29.700 -0.045 0.000 0.740 158 E HN 0.657 nan 8.360 nan 0.000 0.454 159 E N 0.176 120.411 120.200 0.058 0.000 2.478 159 E HA -0.036 4.314 4.350 -0.000 0.000 0.198 159 E C 1.238 177.880 176.600 0.071 0.000 1.046 159 E CA 0.525 56.961 56.400 0.060 0.000 0.870 159 E CB 0.230 29.949 29.700 0.032 0.000 0.818 159 E HN 0.018 nan 8.360 nan 0.000 0.527 160 S N -0.170 115.584 115.700 0.090 0.000 2.559 160 S HA 0.064 4.534 4.470 -0.000 0.000 0.226 160 S C 0.878 175.566 174.600 0.146 0.000 1.000 160 S CA -0.708 57.540 58.200 0.080 0.000 0.948 160 S CB -0.178 63.038 63.200 0.026 0.000 0.870 160 S HN 0.431 nan 8.310 nan 0.000 0.497 161 W N 3.867 125.150 121.300 -0.029 0.000 2.363 161 W HA -0.193 4.467 4.660 -0.000 0.000 0.296 161 W C 1.147 177.679 176.519 0.022 0.000 1.212 161 W CA 1.683 59.022 57.345 -0.010 0.000 1.260 161 W CB -0.133 29.325 29.460 -0.003 0.000 1.131 161 W HN 0.418 nan 8.180 nan 0.000 0.530 162 D N 1.178 121.628 120.400 0.083 0.000 2.154 162 D HA -0.330 4.310 4.640 -0.000 0.000 0.190 162 D C 1.688 177.943 176.300 -0.074 0.000 1.003 162 D CA 2.492 56.480 54.000 -0.019 0.000 0.849 162 D CB -0.836 39.986 40.800 0.037 0.000 0.942 162 D HN 0.388 nan 8.370 nan 0.000 0.446 163 K N 0.451 120.838 120.400 -0.023 0.000 2.211 163 K HA 0.119 4.439 4.320 -0.000 0.000 0.201 163 K C 2.379 179.005 176.600 0.043 0.000 1.052 163 K CA 0.308 56.598 56.287 0.005 0.000 0.973 163 K CB -0.183 32.334 32.500 0.028 0.000 0.766 163 K HN 0.141 nan 8.250 nan 0.000 0.466 164 L N 1.285 122.519 121.223 0.019 0.000 2.529 164 L HA 0.120 4.460 4.340 -0.000 0.000 0.223 164 L C 2.453 179.339 176.870 0.026 0.000 1.113 164 L CA 0.229 55.162 54.840 0.156 0.000 0.861 164 L CB -0.169 41.958 42.059 0.113 0.000 1.012 164 L HN 0.331 nan 8.230 nan 0.000 0.461 165 E N 1.420 121.315 120.200 -0.507 0.000 2.097 165 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 165 E C -0.599 175.745 176.600 -0.426 0.000 1.000 165 E CA 1.543 57.366 56.400 -0.962 0.000 0.804 165 E CB -0.653 28.184 29.700 -1.439 0.000 0.740 165 E HN 0.331 nan 8.360 nan 0.000 0.454 166 P HA -0.136 nan 4.420 nan 0.000 0.221 166 P C 0.554 177.532 177.300 -0.536 0.000 1.145 166 P CA 1.195 64.008 63.100 -0.479 0.000 0.795 166 P CB -0.143 31.155 31.700 -0.671 0.000 0.775 167 F N -3.794 116.139 119.950 -0.029 0.000 2.746 167 F HA 0.253 4.780 4.527 -0.000 0.000 0.297 167 F C 1.038 176.634 175.800 -0.340 0.000 1.113 167 F CA 0.382 58.331 58.000 -0.086 0.000 1.367 167 F CB -0.242 38.799 39.000 0.068 0.000 1.111 167 F HN -0.217 nan 8.300 nan 0.000 0.590 168 F N 0.297 120.238 119.950 -0.014 0.000 2.749 168 F HA 0.244 4.771 4.527 -0.000 0.000 0.380 168 F C 0.227 176.182 175.800 0.259 0.000 1.365 168 F CA -0.940 56.984 58.000 -0.127 0.000 1.186 168 F CB -0.156 38.707 39.000 -0.228 0.000 1.080 168 F HN -0.218 nan 8.300 nan 0.000 0.513 169 E N 0.282 120.659 120.200 0.295 0.000 2.465 169 E HA 0.299 4.649 4.350 -0.000 0.000 0.260 169 E C 1.264 178.127 176.600 0.438 0.000 0.980 169 E CA 0.999 57.574 56.400 0.291 0.000 0.927 169 E CB 0.496 30.270 29.700 0.123 0.000 0.934 169 E HN 0.609 nan 8.360 nan 0.000 0.459 170 G N 2.965 112.021 108.800 0.426 0.000 2.179 170 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 170 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 170 G C 0.063 175.162 174.900 0.332 0.000 0.977 170 G CA -0.246 45.044 45.100 0.317 0.000 0.641 170 G HN 0.476 nan 8.290 nan 0.000 0.533 171 F N -0.666 119.481 119.950 0.329 0.000 2.403 171 F HA 0.624 5.151 4.527 -0.000 0.000 0.320 171 F C 0.635 176.435 175.800 -0.001 0.000 1.176 171 F CA -0.695 57.440 58.000 0.225 0.000 1.206 171 F CB 0.943 40.174 39.000 0.384 0.000 1.235 171 F HN 0.066 nan 8.300 nan 0.000 0.565 172 L N 5.476 126.723 121.223 0.040 0.000 2.318 172 L HA 0.494 4.834 4.340 -0.000 0.000 0.277 172 L C -2.415 174.315 176.870 -0.234 0.000 1.008 172 L CA -2.420 52.312 54.840 -0.181 0.000 0.846 172 L CB 0.567 42.567 42.059 -0.099 0.000 1.220 172 L HN 0.187 nan 8.230 nan 0.000 0.423 173 P HA 0.299 nan 4.420 nan 0.000 0.274 173 P C -0.963 176.216 177.300 -0.200 0.000 1.246 173 P CA -0.279 62.597 63.100 -0.372 0.000 0.795 173 P CB 1.389 32.730 31.700 -0.599 0.000 1.006 174 V N -2.726 117.131 119.914 -0.096 0.000 2.667 174 V HA 0.586 4.706 4.120 -0.000 0.000 0.308 174 V C -2.735 173.342 176.094 -0.030 0.000 1.048 174 V CA -3.241 59.035 62.300 -0.040 0.000 0.928 174 V CB 1.146 32.982 31.823 0.022 0.000 1.004 174 V HN 0.315 nan 8.190 nan 0.000 0.444 175 P HA 0.289 nan 4.420 nan 0.000 0.271 175 P C 0.720 178.029 177.300 0.015 0.000 1.216 175 P CA 0.266 63.361 63.100 -0.007 0.000 0.771 175 P CB 1.240 32.936 31.700 -0.007 0.000 0.864 176 A N 4.362 127.193 122.820 0.018 0.000 1.948 176 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 176 A C 2.156 179.762 177.584 0.036 0.000 1.177 176 A CA 2.269 54.325 52.037 0.031 0.000 0.636 176 A CB -1.675 17.335 19.000 0.017 0.000 0.815 176 A HN 0.549 nan 8.150 nan 0.000 0.449 177 A N -0.351 122.482 122.820 0.022 0.000 1.948 177 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 177 A C 2.139 179.742 177.584 0.033 0.000 1.177 177 A CA 2.209 54.259 52.037 0.022 0.000 0.636 177 A CB -0.452 18.554 19.000 0.009 0.000 0.815 177 A HN 0.607 nan 8.150 nan 0.000 0.449 178 K N -0.423 119.996 120.400 0.031 0.000 2.062 178 K HA -0.037 4.283 4.320 -0.000 0.000 0.205 178 K C 1.776 178.410 176.600 0.057 0.000 1.051 178 K CA 1.342 57.647 56.287 0.030 0.000 0.941 178 K CB -0.203 32.306 32.500 0.016 0.000 0.719 178 K HN 0.244 nan 8.250 nan 0.000 0.440 179 V N 1.599 121.566 119.914 0.088 0.000 2.392 179 V HA -0.238 3.882 4.120 -0.000 0.000 0.249 179 V C 2.427 178.676 176.094 0.259 0.000 1.059 179 V CA 1.936 64.329 62.300 0.155 0.000 1.051 179 V CB -0.756 31.182 31.823 0.191 0.000 0.658 179 V HN 0.454 nan 8.190 nan 0.000 0.455 180 A N -0.097 122.843 122.820 0.200 0.000 2.019 180 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 180 A C 2.385 180.098 177.584 0.214 0.000 1.164 180 A CA 1.564 53.730 52.037 0.215 0.000 0.644 180 A CB -0.475 18.570 19.000 0.076 0.000 0.805 180 A HN 0.515 nan 8.150 nan 0.000 0.449 181 R N -0.504 120.069 120.500 0.121 0.000 2.096 181 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 181 R C 2.457 178.779 176.300 0.036 0.000 1.127 181 R CA 1.210 57.348 56.100 0.063 0.000 0.968 181 R CB -0.448 29.858 30.300 0.010 0.000 0.861 181 R HN 0.522 nan 8.270 nan 0.000 0.440 182 A N 0.591 123.423 122.820 0.020 0.000 1.902 182 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 182 A C 1.897 179.455 177.584 -0.043 0.000 1.181 182 A CA 1.191 53.162 52.037 -0.110 0.000 0.623 182 A CB -0.603 18.335 19.000 -0.103 0.000 0.818 182 A HN 0.206 nan 8.150 nan 0.000 0.443 183 F N -0.088 119.900 119.950 0.065 0.000 2.102 183 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 183 F C 2.394 178.256 175.800 0.103 0.000 1.105 183 F CA 1.820 59.878 58.000 0.097 0.000 1.239 183 F CB -0.327 38.724 39.000 0.084 0.000 0.991 183 F HN 0.399 nan 8.300 nan 0.000 0.474 184 E N 0.803 121.183 120.200 0.301 0.000 2.085 184 E HA -0.294 4.056 4.350 -0.000 0.000 0.194 184 E C 2.301 179.051 176.600 0.250 0.000 0.994 184 E CA 1.467 58.054 56.400 0.312 0.000 0.801 184 E CB -0.159 29.674 29.700 0.223 0.000 0.743 184 E HN 0.351 nan 8.360 nan 0.000 0.453 185 K N 0.222 120.668 120.400 0.077 0.000 2.032 185 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 185 K C 2.352 178.981 176.600 0.049 0.000 1.048 185 K CA 1.632 57.898 56.287 -0.037 0.000 0.927 185 K CB -0.296 32.005 32.500 -0.332 0.000 0.712 185 K HN 0.028 nan 8.250 nan 0.000 0.441 186 S N -0.165 115.607 115.700 0.121 0.000 2.356 186 S HA -0.102 4.368 4.470 -0.000 0.000 0.223 186 S C 1.896 176.554 174.600 0.097 0.000 1.032 186 S CA 1.393 59.723 58.200 0.217 0.000 1.005 186 S CB -0.160 63.171 63.200 0.218 0.000 0.867 186 S HN 0.234 nan 8.310 nan 0.000 0.449 187 V N 0.282 120.225 119.914 0.049 0.000 2.379 187 V HA -0.012 4.108 4.120 -0.000 0.000 0.245 187 V C 1.859 177.774 176.094 -0.299 0.000 1.044 187 V CA 1.698 63.892 62.300 -0.176 0.000 1.036 187 V CB -0.670 30.962 31.823 -0.318 0.000 0.664 187 V HN 0.515 nan 8.190 nan 0.000 0.453 188 F N 0.056 120.028 119.950 0.038 0.000 2.717 188 F HA 0.422 4.949 4.527 -0.000 0.000 0.295 188 F C 1.757 177.566 175.800 0.014 0.000 1.117 188 F CA 0.180 58.192 58.000 0.020 0.000 1.361 188 F CB -0.545 38.463 39.000 0.013 0.000 1.112 188 F HN 0.156 nan 8.300 nan 0.000 0.594 189 G N -0.413 108.486 108.800 0.165 0.000 2.516 189 G HA2 0.405 4.365 3.960 -0.000 0.000 0.276 189 G HA3 0.405 4.365 3.960 -0.000 0.000 0.276 189 G C 0.392 175.337 174.900 0.076 0.000 1.390 189 G CA 0.171 45.332 45.100 0.102 0.000 1.050 189 G HN 0.241 nan 8.290 nan 0.000 0.519 190 A N -1.344 121.517 122.820 0.068 0.000 2.624 190 A HA 0.400 4.720 4.320 -0.000 0.000 0.287 190 A C 0.653 178.267 177.584 0.050 0.000 1.087 190 A CA -0.142 51.924 52.037 0.048 0.000 0.964 190 A CB 0.178 19.200 19.000 0.037 0.000 1.231 190 A HN 0.550 nan 8.150 nan 0.000 0.551 191 Q N -0.423 119.426 119.800 0.081 0.000 2.256 191 Q HA 0.609 4.949 4.340 -0.000 0.000 0.232 191 Q C -0.392 175.632 176.000 0.041 0.000 0.965 191 Q CA -0.136 55.712 55.803 0.076 0.000 0.908 191 Q CB 1.380 30.203 28.738 0.143 0.000 1.209 191 Q HN 0.195 nan 8.270 nan 0.000 0.489 192 T N -1.511 113.041 114.554 -0.003 0.000 2.868 192 T HA 0.511 4.861 4.350 -0.000 0.000 0.306 192 T C 0.079 174.732 174.700 -0.078 0.000 1.224 192 T CA 0.409 62.487 62.100 -0.036 0.000 1.012 192 T CB 1.254 70.110 68.868 -0.020 0.000 1.221 192 T HN 0.858 nan 8.240 nan 0.000 0.499 193 G N 2.208 110.945 108.800 -0.104 0.000 2.153 193 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.252 193 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.252 193 G C -0.147 174.653 174.900 -0.165 0.000 0.994 193 G CA 0.348 45.375 45.100 -0.122 0.000 0.698 193 G HN 0.680 nan 8.290 nan 0.000 0.521 194 E N 0.162 120.203 120.200 -0.264 0.000 2.242 194 E HA 0.545 4.895 4.350 -0.000 0.000 0.275 194 E C -0.197 176.103 176.600 -0.501 0.000 1.002 194 E CA -0.288 55.860 56.400 -0.420 0.000 0.841 194 E CB 1.723 31.009 29.700 -0.688 0.000 1.109 194 E HN 0.185 nan 8.360 nan 0.000 0.394 195 S N 2.650 118.117 115.700 -0.389 0.000 2.498 195 S HA 0.325 4.795 4.470 -0.000 0.000 0.324 195 S C -1.258 173.185 174.600 -0.260 0.000 1.071 195 S CA -0.617 57.410 58.200 -0.289 0.000 1.113 195 S CB -0.103 63.020 63.200 -0.129 0.000 0.976 195 S HN 0.256 nan 8.310 nan 0.000 0.462 196 Y N 3.950 124.172 120.300 -0.131 0.000 2.535 196 Y HA 0.324 4.874 4.550 -0.000 0.000 0.349 196 Y C 0.833 176.599 175.900 -0.223 0.000 0.992 196 Y CA -0.858 57.146 58.100 -0.160 0.000 1.248 196 Y CB 0.350 38.714 38.460 -0.160 0.000 1.124 196 Y HN 0.560 nan 8.280 nan 0.000 0.520 197 Q N 2.027 121.727 119.800 -0.166 0.000 2.286 197 Q HA 0.438 4.778 4.340 -0.000 0.000 0.257 197 Q C -0.630 175.115 176.000 -0.426 0.000 0.941 197 Q CA -0.469 54.999 55.803 -0.560 0.000 0.912 197 Q CB 1.438 29.625 28.738 -0.920 0.000 1.192 197 Q HN 0.400 nan 8.270 nan 0.000 0.410 198 V N 4.371 124.087 119.914 -0.331 0.000 2.266 198 V HA 0.241 4.361 4.120 -0.000 0.000 0.266 198 V C -0.995 175.163 176.094 0.107 0.000 1.036 198 V CA -0.617 61.633 62.300 -0.083 0.000 0.828 198 V CB -0.775 31.056 31.823 0.014 0.000 1.081 198 V HN 0.617 nan 8.190 nan 0.000 0.449 199 Y N 0.000 120.325 120.300 0.042 0.000 2.660 199 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 199 Y CA 0.000 58.129 58.100 0.048 0.000 1.940 199 Y CB 0.000 38.494 38.460 0.056 0.000 1.050 199 Y HN 0.000 nan 8.280 nan 0.000 0.758