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 1col_1_A DATA FIRST_RESID 5 DATA SEQUENCE AKDERELLEK TSELIAGMGD KIGEHLGDKY KAIAKDIADN IKNFQGKTIR DATA SEQUENCE SFDDAMASLN KITANPAMKI NKADRDALVN AWKHVDAQDM ANKLGNLSKA DATA SEQUENCE FKVADVVMKV EKVREKSIEG YETGNWGPLM LEVESWVLSG IASSVALGIF DATA SEQUENCE SATLGAYALS LGVPAIAVGI AGILLAAVVG ALIDDKFADA LNNEIIR 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.584 177.584 -0.000 0.000 1.274 5 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 5 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 6 K N -0.733 119.665 120.400 -0.004 0.000 2.538 6 K HA 0.113 4.432 4.320 -0.001 0.000 0.215 6 K C 0.491 177.086 176.600 -0.008 0.000 1.345 6 K CA 1.003 57.289 56.287 -0.003 0.000 0.985 6 K CB 0.408 32.907 32.500 -0.002 0.000 1.116 6 K HN 0.743 nan 8.250 nan 0.000 0.582 7 D N 0.030 120.422 120.400 -0.015 0.000 2.328 7 D HA -0.023 4.616 4.640 -0.001 0.000 0.221 7 D C 0.997 177.269 176.300 -0.047 0.000 1.072 7 D CA 0.349 54.331 54.000 -0.028 0.000 0.850 7 D CB 0.529 41.313 40.800 -0.027 0.000 0.922 7 D HN 0.192 nan 8.370 nan 0.000 0.516 8 E N -0.202 119.980 120.200 -0.030 0.000 2.250 8 E HA 0.090 4.439 4.350 -0.001 0.000 0.192 8 E C 1.878 178.470 176.600 -0.013 0.000 0.986 8 E CA 0.038 56.423 56.400 -0.025 0.000 0.849 8 E CB 0.249 29.954 29.700 0.007 0.000 0.797 8 E HN 0.238 nan 8.360 nan 0.000 0.482 9 R N 0.485 120.982 120.500 -0.005 0.000 2.153 9 R HA -0.080 4.260 4.340 -0.001 0.000 0.218 9 R C 1.940 178.235 176.300 -0.008 0.000 1.072 9 R CA 0.710 56.815 56.100 0.008 0.000 0.990 9 R CB 0.125 30.433 30.300 0.012 0.000 0.889 9 R HN -0.002 nan 8.270 nan 0.000 0.452 10 E N 1.193 121.374 120.200 -0.031 0.000 2.001 10 E HA -0.180 4.169 4.350 -0.001 0.000 0.195 10 E C 1.773 178.320 176.600 -0.088 0.000 1.002 10 E CA 1.022 57.395 56.400 -0.046 0.000 0.819 10 E CB -0.313 29.354 29.700 -0.056 0.000 0.769 10 E HN 0.108 nan 8.360 nan 0.000 0.454 11 L N 0.226 121.340 121.223 -0.182 0.000 2.043 11 L HA -0.196 4.144 4.340 -0.001 0.000 0.212 11 L C 2.262 179.033 176.870 -0.165 0.000 1.075 11 L CA 1.532 56.151 54.840 -0.369 0.000 0.752 11 L CB -0.303 41.497 42.059 -0.431 0.000 0.891 11 L HN 0.248 nan 8.230 nan 0.000 0.432 12 L N -0.688 120.505 121.223 -0.051 0.000 2.042 12 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 12 L C 2.724 179.625 176.870 0.052 0.000 1.076 12 L CA 1.615 56.473 54.840 0.030 0.000 0.749 12 L CB -0.730 41.366 42.059 0.063 0.000 0.893 12 L HN 0.444 nan 8.230 nan 0.000 0.432 13 E N 0.874 121.097 120.200 0.038 0.000 2.028 13 E HA -0.201 4.148 4.350 -0.001 0.000 0.190 13 E C 2.079 178.720 176.600 0.069 0.000 0.984 13 E CA 1.270 57.698 56.400 0.046 0.000 0.800 13 E CB 0.119 29.838 29.700 0.032 0.000 0.758 13 E HN 0.418 nan 8.360 nan 0.000 0.448 14 K N -0.261 120.192 120.400 0.089 0.000 2.211 14 K HA -0.055 4.265 4.320 -0.001 0.000 0.203 14 K C 2.143 178.870 176.600 0.210 0.000 1.050 14 K CA 1.414 57.794 56.287 0.155 0.000 0.945 14 K CB -0.033 32.586 32.500 0.199 0.000 0.732 14 K HN 0.082 nan 8.250 nan 0.000 0.451 15 T N 0.725 115.423 114.554 0.240 0.000 2.812 15 T HA -0.111 4.238 4.350 -0.001 0.000 0.264 15 T C 2.120 176.884 174.700 0.108 0.000 1.042 15 T CA 1.639 63.883 62.100 0.239 0.000 1.140 15 T CB -0.151 68.874 68.868 0.262 0.000 0.870 15 T HN 0.363 nan 8.240 nan 0.000 0.445 16 S N 1.737 117.480 115.700 0.072 0.000 2.423 16 S HA -0.065 4.404 4.470 -0.001 0.000 0.231 16 S C 1.828 176.442 174.600 0.023 0.000 1.014 16 S CA 0.782 58.999 58.200 0.030 0.000 0.965 16 S CB -0.394 62.822 63.200 0.025 0.000 0.785 16 S HN 0.526 nan 8.310 nan 0.000 0.495 17 E N 1.195 121.420 120.200 0.042 0.000 2.106 17 E HA -0.013 4.337 4.350 -0.001 0.000 0.192 17 E C 2.014 178.626 176.600 0.020 0.000 0.984 17 E CA 1.146 57.564 56.400 0.030 0.000 0.806 17 E CB -0.307 29.417 29.700 0.040 0.000 0.750 17 E HN 0.544 nan 8.360 nan 0.000 0.458 18 L N 0.772 122.012 121.223 0.028 0.000 2.056 18 L HA -0.159 4.180 4.340 -0.001 0.000 0.207 18 L C 2.399 179.268 176.870 -0.002 0.000 1.078 18 L CA 0.488 55.332 54.840 0.008 0.000 0.749 18 L CB -0.298 41.763 42.059 0.002 0.000 0.901 18 L HN 0.182 nan 8.230 nan 0.000 0.433 19 I N 0.369 120.936 120.570 -0.005 0.000 2.202 19 I HA -0.231 3.938 4.170 -0.001 0.000 0.242 19 I C 2.877 178.974 176.117 -0.034 0.000 1.091 19 I CA 1.567 62.850 61.300 -0.029 0.000 1.368 19 I CB -1.446 36.519 38.000 -0.057 0.000 1.058 19 I HN 0.167 nan 8.210 nan 0.000 0.410 20 A N 1.175 123.978 122.820 -0.028 0.000 1.908 20 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 20 A C 2.510 180.086 177.584 -0.014 0.000 1.181 20 A CA 1.948 53.968 52.037 -0.029 0.000 0.627 20 A CB -1.379 17.610 19.000 -0.019 0.000 0.818 20 A HN 0.438 nan 8.150 nan 0.000 0.445 21 G N -0.634 108.162 108.800 -0.007 0.000 2.432 21 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.219 21 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.219 21 G C 1.631 176.533 174.900 0.004 0.000 1.135 21 G CA 1.266 46.363 45.100 -0.005 0.000 0.767 21 G HN 0.556 nan 8.290 nan 0.000 0.550 22 M N 0.962 120.570 119.600 0.013 0.000 2.086 22 M HA 0.057 4.537 4.480 -0.001 0.000 0.261 22 M C 2.599 178.964 176.300 0.109 0.000 1.067 22 M CA 2.061 57.387 55.300 0.043 0.000 1.116 22 M CB -0.441 32.186 32.600 0.045 0.000 1.348 22 M HN 0.174 nan 8.290 nan 0.000 0.407 23 G N 0.385 109.234 108.800 0.082 0.000 2.440 23 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.218 23 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.218 23 G C 0.999 175.963 174.900 0.107 0.000 1.154 23 G CA 1.327 46.484 45.100 0.096 0.000 0.767 23 G HN 0.479 nan 8.290 nan 0.000 0.552 24 D N 0.294 120.719 120.400 0.042 0.000 2.075 24 D HA -0.069 4.570 4.640 -0.001 0.000 0.196 24 D C 2.245 178.537 176.300 -0.013 0.000 0.985 24 D CA 1.018 55.024 54.000 0.010 0.000 0.834 24 D CB -0.371 40.424 40.800 -0.009 0.000 0.987 24 D HN 0.292 nan 8.370 nan 0.000 0.452 25 K N 0.777 121.167 120.400 -0.017 0.000 2.015 25 K HA -0.174 4.146 4.320 -0.001 0.000 0.216 25 K C 2.178 178.727 176.600 -0.085 0.000 1.052 25 K CA 1.317 57.573 56.287 -0.053 0.000 0.937 25 K CB -0.326 32.153 32.500 -0.035 0.000 0.719 25 K HN 0.136 nan 8.250 nan 0.000 0.446 26 I N 0.227 120.787 120.570 -0.017 0.000 2.676 26 I HA -0.091 4.078 4.170 -0.001 0.000 0.259 26 I C 2.351 178.416 176.117 -0.087 0.000 1.194 26 I CA 0.846 62.105 61.300 -0.068 0.000 1.473 26 I CB -0.397 37.528 38.000 -0.126 0.000 1.096 26 I HN 0.375 nan 8.210 nan 0.000 0.443 27 G N 0.670 109.495 108.800 0.042 0.000 2.448 27 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.218 27 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.218 27 G C 1.445 176.306 174.900 -0.065 0.000 1.135 27 G CA 0.198 45.343 45.100 0.075 0.000 0.784 27 G HN 0.394 nan 8.290 nan 0.000 0.543 28 E N -0.100 119.989 120.200 -0.185 0.000 2.130 28 E HA -0.167 4.182 4.350 -0.001 0.000 0.196 28 E C 2.050 178.423 176.600 -0.377 0.000 0.998 28 E CA 1.179 57.392 56.400 -0.312 0.000 0.806 28 E CB -0.074 29.353 29.700 -0.454 0.000 0.738 28 E HN 0.534 nan 8.360 nan 0.000 0.459 29 H N -1.394 117.645 119.070 -0.052 0.000 2.557 29 H HA 0.095 4.650 4.556 -0.001 0.000 0.281 29 H C 1.687 176.975 175.328 -0.067 0.000 0.990 29 H CA 0.343 56.353 56.048 -0.063 0.000 1.278 29 H CB 0.298 30.006 29.762 -0.090 0.000 1.451 29 H HN 0.062 nan 8.280 nan 0.000 0.516 30 L N 0.136 121.355 121.223 -0.006 0.000 2.513 30 L HA 0.289 4.628 4.340 -0.001 0.000 0.222 30 L C 0.822 177.714 176.870 0.036 0.000 1.096 30 L CA 1.056 55.883 54.840 -0.021 0.000 0.857 30 L CB 0.207 42.155 42.059 -0.185 0.000 1.026 30 L HN 0.457 nan 8.230 nan 0.000 0.469 31 G N -1.049 107.773 108.800 0.037 0.000 2.655 31 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.680 31 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.680 31 G C 0.129 175.080 174.900 0.085 0.000 1.302 31 G CA -0.161 44.970 45.100 0.050 0.000 0.872 31 G HN 0.081 nan 8.290 nan 0.000 0.540 32 D N 0.178 120.611 120.400 0.055 0.000 2.123 32 D HA -0.123 4.516 4.640 -0.001 0.000 0.196 32 D C 2.254 178.587 176.300 0.054 0.000 0.992 32 D CA 1.452 55.479 54.000 0.045 0.000 0.833 32 D CB -0.003 40.812 40.800 0.025 0.000 0.954 32 D HN 0.316 nan 8.370 nan 0.000 0.455 33 K N 0.708 121.146 120.400 0.064 0.000 2.063 33 K HA -0.175 4.144 4.320 -0.001 0.000 0.208 33 K C 2.102 178.742 176.600 0.067 0.000 1.048 33 K CA 0.710 57.033 56.287 0.060 0.000 0.928 33 K CB -0.917 31.621 32.500 0.063 0.000 0.713 33 K HN 0.357 nan 8.250 nan 0.000 0.442 34 Y N 1.880 122.184 120.300 0.008 0.000 2.200 34 Y HA -0.196 4.353 4.550 -0.001 0.000 0.290 34 Y C 2.511 178.408 175.900 -0.004 0.000 1.137 34 Y CA 1.881 59.983 58.100 0.005 0.000 1.163 34 Y CB -0.060 38.402 38.460 0.003 0.000 0.988 34 Y HN 0.014 nan 8.280 nan 0.000 0.518 35 K N 0.112 120.558 120.400 0.076 0.000 2.074 35 K HA -0.243 4.077 4.320 -0.001 0.000 0.209 35 K C 2.197 178.737 176.600 -0.100 0.000 1.048 35 K CA 1.500 57.783 56.287 -0.006 0.000 0.926 35 K CB -0.439 32.082 32.500 0.035 0.000 0.713 35 K HN 0.399 nan 8.250 nan 0.000 0.444 36 A N 0.996 123.774 122.820 -0.069 0.000 1.898 36 A HA -0.111 4.209 4.320 -0.001 0.000 0.216 36 A C 2.088 179.615 177.584 -0.095 0.000 1.181 36 A CA 1.475 53.477 52.037 -0.059 0.000 0.620 36 A CB -0.520 18.471 19.000 -0.015 0.000 0.819 36 A HN 0.348 nan 8.150 nan 0.000 0.442 37 I N -0.160 120.321 120.570 -0.149 0.000 2.226 37 I HA -0.273 3.897 4.170 -0.001 0.000 0.245 37 I C 2.948 178.901 176.117 -0.274 0.000 1.100 37 I CA 1.074 62.285 61.300 -0.148 0.000 1.374 37 I CB -0.319 37.591 38.000 -0.150 0.000 1.057 37 I HN 0.345 nan 8.210 nan 0.000 0.413 38 A N 0.792 123.344 122.820 -0.446 0.000 1.933 38 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 38 A C 2.303 179.744 177.584 -0.237 0.000 1.175 38 A CA 1.531 53.327 52.037 -0.401 0.000 0.628 38 A CB -0.371 18.349 19.000 -0.466 0.000 0.814 38 A HN 0.346 nan 8.150 nan 0.000 0.444 39 K N -0.693 119.608 120.400 -0.166 0.000 2.167 39 K HA -0.098 4.222 4.320 -0.001 0.000 0.203 39 K C 1.574 178.131 176.600 -0.072 0.000 1.052 39 K CA 1.095 57.326 56.287 -0.093 0.000 0.956 39 K CB -0.183 32.283 32.500 -0.058 0.000 0.735 39 K HN 0.455 nan 8.250 nan 0.000 0.451 40 D N 1.729 122.093 120.400 -0.059 0.000 2.144 40 D HA -0.100 4.540 4.640 -0.001 0.000 0.200 40 D C 1.766 178.029 176.300 -0.062 0.000 0.978 40 D CA 0.872 54.885 54.000 0.023 0.000 0.833 40 D CB 0.000 40.877 40.800 0.128 0.000 0.961 40 D HN 0.118 nan 8.370 nan 0.000 0.470 41 I N 0.519 120.904 120.570 -0.308 0.000 2.202 41 I HA -0.219 3.950 4.170 -0.001 0.000 0.242 41 I C 2.531 178.500 176.117 -0.245 0.000 1.091 41 I CA 1.077 62.049 61.300 -0.547 0.000 1.368 41 I CB -0.371 37.227 38.000 -0.670 0.000 1.058 41 I HN 0.000 nan 8.210 nan 0.000 0.410 42 A N 0.433 123.157 122.820 -0.160 0.000 1.972 42 A HA -0.229 4.090 4.320 -0.001 0.000 0.219 42 A C 1.903 179.471 177.584 -0.026 0.000 1.169 42 A CA 1.987 53.977 52.037 -0.078 0.000 0.635 42 A CB -0.518 18.444 19.000 -0.062 0.000 0.810 42 A HN 0.373 nan 8.150 nan 0.000 0.446 43 D N -0.079 120.317 120.400 -0.006 0.000 2.123 43 D HA -0.107 4.533 4.640 -0.001 0.000 0.200 43 D C 1.725 178.070 176.300 0.075 0.000 0.976 43 D CA 0.867 54.890 54.000 0.037 0.000 0.831 43 D CB -0.498 40.330 40.800 0.046 0.000 0.974 43 D HN 0.457 nan 8.370 nan 0.000 0.469 44 N N 0.834 119.590 118.700 0.093 0.000 2.069 44 N HA -0.126 4.613 4.740 -0.001 0.000 0.191 44 N C 2.155 177.781 175.510 0.193 0.000 1.031 44 N CA 0.731 53.888 53.050 0.179 0.000 0.852 44 N CB -0.083 38.532 38.487 0.214 0.000 1.018 44 N HN 0.220 nan 8.380 nan 0.000 0.423 45 I N 1.597 122.204 120.570 0.061 0.000 2.127 45 I HA -0.294 3.875 4.170 -0.001 0.000 0.241 45 I C 2.595 178.782 176.117 0.117 0.000 1.075 45 I CA 1.202 62.518 61.300 0.027 0.000 1.334 45 I CB -0.290 37.684 38.000 -0.043 0.000 1.040 45 I HN 0.128 nan 8.210 nan 0.000 0.405 46 K N 0.846 121.297 120.400 0.085 0.000 2.077 46 K HA -0.223 4.096 4.320 -0.001 0.000 0.213 46 K C 0.677 177.340 176.600 0.104 0.000 1.051 46 K CA 1.910 58.245 56.287 0.080 0.000 0.929 46 K CB -0.099 32.436 32.500 0.059 0.000 0.715 46 K HN 0.332 nan 8.250 nan 0.000 0.451 47 N N 0.009 118.786 118.700 0.129 0.000 2.451 47 N HA 0.016 4.755 4.740 -0.001 0.000 0.264 47 N C 0.008 175.616 175.510 0.165 0.000 1.167 47 N CA 0.060 53.180 53.050 0.117 0.000 0.898 47 N CB 0.240 38.779 38.487 0.085 0.000 1.176 47 N HN 0.131 nan 8.380 nan 0.000 0.507 48 F N 1.067 121.037 119.950 0.033 0.000 2.754 48 F HA 0.161 4.688 4.527 -0.001 0.000 0.297 48 F C 1.305 177.124 175.800 0.030 0.000 1.122 48 F CA 0.059 58.082 58.000 0.038 0.000 1.400 48 F CB 0.409 39.438 39.000 0.047 0.000 1.117 48 F HN -0.013 nan 8.300 nan 0.000 0.587 49 Q N 1.037 120.896 119.800 0.099 0.000 2.304 49 Q HA 0.067 4.407 4.340 -0.001 0.000 0.315 49 Q C 1.347 177.307 176.000 -0.066 0.000 1.075 49 Q CA 1.345 57.167 55.803 0.031 0.000 0.988 49 Q CB 0.300 29.062 28.738 0.039 0.000 1.146 49 Q HN 0.700 nan 8.270 nan 0.000 0.383 50 G N 3.639 112.395 108.800 -0.074 0.000 2.205 50 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.261 50 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.261 50 G C 0.126 174.909 174.900 -0.195 0.000 0.980 50 G CA 0.621 45.660 45.100 -0.103 0.000 0.632 50 G HN 0.541 nan 8.290 nan 0.000 0.533 51 K N 0.534 120.689 120.400 -0.407 0.000 2.109 51 K HA 0.617 4.937 4.320 -0.001 0.000 0.243 51 K C 0.350 176.665 176.600 -0.474 0.000 1.006 51 K CA 0.251 56.174 56.287 -0.608 0.000 0.917 51 K CB 1.176 32.985 32.500 -1.151 0.000 1.081 51 K HN 0.357 nan 8.250 nan 0.000 0.468 52 T N -1.553 112.847 114.554 -0.256 0.000 2.876 52 T HA 0.465 4.815 4.350 -0.001 0.000 0.289 52 T C 0.218 175.066 174.700 0.246 0.000 1.014 52 T CA -1.076 61.049 62.100 0.041 0.000 0.986 52 T CB 0.516 69.404 68.868 0.033 0.000 1.021 52 T HN 0.564 nan 8.240 nan 0.000 0.458 53 I N 0.934 121.717 120.570 0.354 0.000 2.892 53 I HA 0.380 4.549 4.170 -0.001 0.000 0.287 53 I C 0.590 176.799 176.117 0.153 0.000 1.205 53 I CA -0.904 60.572 61.300 0.293 0.000 1.409 53 I CB 0.425 38.502 38.000 0.127 0.000 1.367 53 I HN 0.635 nan 8.210 nan 0.000 0.597 54 R N 3.652 124.222 120.500 0.117 0.000 2.734 54 R HA 0.164 4.503 4.340 -0.001 0.000 0.266 54 R C 0.507 176.825 176.300 0.030 0.000 1.044 54 R CA -0.052 56.085 56.100 0.062 0.000 1.128 54 R CB 0.262 30.590 30.300 0.046 0.000 1.010 54 R HN 0.909 nan 8.270 nan 0.000 0.461 55 S N 1.808 117.527 115.700 0.031 0.000 2.563 55 S HA -0.108 4.361 4.470 -0.001 0.000 0.284 55 S C 1.076 175.702 174.600 0.043 0.000 1.331 55 S CA -0.534 57.694 58.200 0.047 0.000 1.047 55 S CB 0.319 63.547 63.200 0.048 0.000 0.859 55 S HN 0.617 nan 8.310 nan 0.000 0.514 56 F N 2.551 122.474 119.950 -0.044 0.000 2.087 56 F HA -0.219 4.308 4.527 -0.001 0.000 0.299 56 F C 1.929 177.709 175.800 -0.033 0.000 1.100 56 F CA 2.519 60.485 58.000 -0.056 0.000 1.226 56 F CB -0.406 38.557 39.000 -0.061 0.000 0.983 56 F HN 0.703 nan 8.300 nan 0.000 0.479 57 D N -0.027 120.443 120.400 0.118 0.000 2.178 57 D HA -0.160 4.479 4.640 -0.001 0.000 0.202 57 D C 1.812 178.070 176.300 -0.069 0.000 0.974 57 D CA 1.382 55.390 54.000 0.014 0.000 0.841 57 D CB -0.384 40.470 40.800 0.090 0.000 0.953 57 D HN 0.463 nan 8.370 nan 0.000 0.478 58 D N 0.738 121.108 120.400 -0.051 0.000 2.149 58 D HA -0.043 4.597 4.640 -0.001 0.000 0.201 58 D C 2.092 178.339 176.300 -0.089 0.000 0.972 58 D CA 0.661 54.631 54.000 -0.050 0.000 0.835 58 D CB 0.045 40.834 40.800 -0.018 0.000 0.966 58 D HN 0.066 nan 8.370 nan 0.000 0.476 59 A N 1.480 124.219 122.820 -0.135 0.000 1.883 59 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 59 A C 2.179 179.624 177.584 -0.233 0.000 1.186 59 A CA 1.457 53.388 52.037 -0.177 0.000 0.624 59 A CB -0.419 18.451 19.000 -0.216 0.000 0.822 59 A HN 0.097 nan 8.150 nan 0.000 0.444 60 M N -0.570 118.815 119.600 -0.358 0.000 2.229 60 M HA -0.038 4.442 4.480 -0.001 0.000 0.264 60 M C 2.473 178.680 176.300 -0.154 0.000 1.063 60 M CA 1.312 56.426 55.300 -0.311 0.000 1.114 60 M CB -1.535 30.808 32.600 -0.427 0.000 1.387 60 M HN 0.501 nan 8.290 nan 0.000 0.420 61 A N 0.395 123.140 122.820 -0.126 0.000 1.845 61 A HA -0.141 4.179 4.320 -0.001 0.000 0.215 61 A C 2.496 180.047 177.584 -0.055 0.000 1.195 61 A CA 2.376 54.372 52.037 -0.068 0.000 0.616 61 A CB -0.924 18.045 19.000 -0.052 0.000 0.832 61 A HN 0.484 nan 8.150 nan 0.000 0.443 62 S N -0.391 115.276 115.700 -0.056 0.000 2.356 62 S HA -0.143 4.326 4.470 -0.001 0.000 0.223 62 S C 1.897 176.470 174.600 -0.044 0.000 1.032 62 S CA 1.421 59.599 58.200 -0.036 0.000 1.005 62 S CB -0.558 62.630 63.200 -0.020 0.000 0.867 62 S HN 0.481 nan 8.310 nan 0.000 0.449 63 L N 2.957 124.137 121.223 -0.072 0.000 2.012 63 L HA -0.103 4.236 4.340 -0.001 0.000 0.210 63 L C 1.655 178.481 176.870 -0.073 0.000 1.073 63 L CA 1.735 56.519 54.840 -0.095 0.000 0.748 63 L CB -0.807 41.171 42.059 -0.135 0.000 0.891 63 L HN 0.146 nan 8.230 nan 0.000 0.431 64 N N 0.098 118.768 118.700 -0.050 0.000 2.348 64 N HA -0.190 4.550 4.740 -0.001 0.000 0.185 64 N C 1.651 177.154 175.510 -0.012 0.000 1.019 64 N CA 1.153 54.193 53.050 -0.016 0.000 0.880 64 N CB -0.212 38.272 38.487 -0.004 0.000 0.965 64 N HN 0.513 nan 8.380 nan 0.000 0.437 65 K N 0.140 120.529 120.400 -0.018 0.000 2.209 65 K HA -0.001 4.318 4.320 -0.001 0.000 0.204 65 K C 1.581 178.179 176.600 -0.004 0.000 1.048 65 K CA 0.606 56.889 56.287 -0.007 0.000 0.940 65 K CB 0.246 32.742 32.500 -0.007 0.000 0.729 65 K HN 0.134 nan 8.250 nan 0.000 0.451 66 I N 0.660 121.220 120.570 -0.017 0.000 2.368 66 I HA -0.170 3.999 4.170 -0.001 0.000 0.238 66 I C 2.707 178.818 176.117 -0.010 0.000 1.076 66 I CA 1.534 62.824 61.300 -0.017 0.000 1.397 66 I CB -1.578 36.398 38.000 -0.041 0.000 1.141 66 I HN 0.252 nan 8.210 nan 0.000 0.430 67 T N 0.504 115.041 114.554 -0.029 0.000 2.737 67 T HA -0.125 4.224 4.350 -0.001 0.000 0.269 67 T C 1.689 176.428 174.700 0.065 0.000 1.040 67 T CA 1.367 63.480 62.100 0.022 0.000 1.142 67 T CB -0.550 68.334 68.868 0.027 0.000 0.861 67 T HN 0.276 nan 8.240 nan 0.000 0.456 68 A N 1.549 124.398 122.820 0.048 0.000 2.276 68 A HA 0.235 4.554 4.320 -0.001 0.000 0.212 68 A C 1.011 178.617 177.584 0.037 0.000 1.230 68 A CA -0.257 51.809 52.037 0.048 0.000 0.844 68 A CB -0.639 18.384 19.000 0.037 0.000 0.860 68 A HN 0.560 nan 8.150 nan 0.000 0.486 69 N N 0.687 119.407 118.700 0.034 0.000 2.414 69 N HA 0.188 4.928 4.740 -0.001 0.000 0.256 69 N C -1.933 173.598 175.510 0.034 0.000 1.029 69 N CA -2.091 50.976 53.050 0.028 0.000 0.948 69 N CB 1.541 40.042 38.487 0.023 0.000 1.102 69 N HN -0.099 nan 8.380 nan 0.000 0.496 70 P HA -0.210 nan 4.420 nan 0.000 0.218 70 P C 0.797 178.115 177.300 0.031 0.000 1.152 70 P CA 1.573 64.691 63.100 0.030 0.000 0.857 70 P CB 0.058 31.772 31.700 0.024 0.000 0.787 71 A N -1.170 121.666 122.820 0.028 0.000 2.121 71 A HA -0.083 4.237 4.320 -0.001 0.000 0.218 71 A C 1.925 179.529 177.584 0.033 0.000 1.154 71 A CA 1.248 53.300 52.037 0.026 0.000 0.679 71 A CB -1.006 18.008 19.000 0.023 0.000 0.795 71 A HN 0.083 nan 8.150 nan 0.000 0.458 72 M N -0.357 119.267 119.600 0.041 0.000 2.494 72 M HA 0.110 4.589 4.480 -0.001 0.000 0.232 72 M C 0.639 176.984 176.300 0.075 0.000 1.137 72 M CA 0.281 55.614 55.300 0.055 0.000 1.012 72 M CB -0.904 31.726 32.600 0.051 0.000 1.567 72 M HN 0.366 nan 8.290 nan 0.000 0.486 73 K N 2.577 123.016 120.400 0.065 0.000 2.395 73 K HA 0.174 4.493 4.320 -0.001 0.000 0.283 73 K C -0.600 176.044 176.600 0.073 0.000 1.068 73 K CA 0.084 56.413 56.287 0.071 0.000 1.039 73 K CB 0.272 32.804 32.500 0.053 0.000 0.924 73 K HN 0.210 nan 8.250 nan 0.000 0.468 74 I N 4.010 124.639 120.570 0.098 0.000 2.472 74 I HA 0.042 4.212 4.170 -0.001 0.000 0.290 74 I C 0.521 176.679 176.117 0.068 0.000 1.016 74 I CA -0.995 60.360 61.300 0.092 0.000 1.348 74 I CB 0.908 38.998 38.000 0.150 0.000 1.417 74 I HN 0.738 nan 8.210 nan 0.000 0.521 75 N N 4.656 123.382 118.700 0.042 0.000 2.493 75 N HA 0.125 4.865 4.740 -0.001 0.000 0.275 75 N C 0.271 175.796 175.510 0.026 0.000 1.186 75 N CA -0.538 52.529 53.050 0.029 0.000 0.978 75 N CB 0.897 39.392 38.487 0.014 0.000 1.184 75 N HN 0.335 nan 8.380 nan 0.000 0.487 76 K N 0.922 121.335 120.400 0.021 0.000 2.074 76 K HA -0.088 4.231 4.320 -0.001 0.000 0.209 76 K C 1.813 178.415 176.600 0.002 0.000 1.048 76 K CA 2.075 58.372 56.287 0.017 0.000 0.926 76 K CB -0.704 31.805 32.500 0.015 0.000 0.713 76 K HN 0.689 nan 8.250 nan 0.000 0.444 77 A N 1.404 124.220 122.820 -0.006 0.000 1.877 77 A HA -0.224 4.096 4.320 -0.001 0.000 0.216 77 A C 1.698 179.261 177.584 -0.035 0.000 1.186 77 A CA 2.073 54.098 52.037 -0.020 0.000 0.620 77 A CB -0.658 18.329 19.000 -0.021 0.000 0.822 77 A HN 0.228 nan 8.150 nan 0.000 0.443 78 D N -0.739 119.641 120.400 -0.033 0.000 2.104 78 D HA -0.164 4.476 4.640 -0.001 0.000 0.194 78 D C 2.109 178.359 176.300 -0.083 0.000 0.994 78 D CA 1.175 55.144 54.000 -0.052 0.000 0.830 78 D CB -0.379 40.404 40.800 -0.028 0.000 0.959 78 D HN 0.315 nan 8.370 nan 0.000 0.452 79 R N 0.955 121.431 120.500 -0.041 0.000 2.091 79 R HA -0.147 4.193 4.340 -0.001 0.000 0.238 79 R C 1.090 177.349 176.300 -0.069 0.000 1.136 79 R CA 1.401 57.476 56.100 -0.041 0.000 0.959 79 R CB -0.341 29.995 30.300 0.060 0.000 0.856 79 R HN 0.095 nan 8.270 nan 0.000 0.437 80 D N -0.060 120.318 120.400 -0.038 0.000 2.224 80 D HA -0.036 4.603 4.640 -0.001 0.000 0.205 80 D C 1.581 177.846 176.300 -0.059 0.000 0.965 80 D CA 1.226 55.208 54.000 -0.029 0.000 0.852 80 D CB -0.028 40.762 40.800 -0.016 0.000 0.947 80 D HN 0.347 nan 8.370 nan 0.000 0.494 81 A N 0.107 122.873 122.820 -0.090 0.000 1.930 81 A HA -0.004 4.316 4.320 -0.001 0.000 0.215 81 A C 2.226 179.728 177.584 -0.137 0.000 1.176 81 A CA 0.542 52.510 52.037 -0.114 0.000 0.632 81 A CB -0.473 18.457 19.000 -0.116 0.000 0.819 81 A HN 0.180 nan 8.150 nan 0.000 0.445 82 L N -0.642 120.472 121.223 -0.181 0.000 2.109 82 L HA -0.104 4.235 4.340 -0.001 0.000 0.207 82 L C 2.479 179.336 176.870 -0.020 0.000 1.086 82 L CA 0.745 55.457 54.840 -0.213 0.000 0.760 82 L CB -0.527 41.181 42.059 -0.586 0.000 0.910 82 L HN 0.216 nan 8.230 nan 0.000 0.437 83 V N 0.165 120.071 119.914 -0.013 0.000 2.295 83 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 83 V C 2.276 178.490 176.094 0.200 0.000 1.049 83 V CA 1.768 64.183 62.300 0.191 0.000 1.024 83 V CB -0.604 31.293 31.823 0.124 0.000 0.648 83 V HN 0.477 nan 8.190 nan 0.000 0.447 84 N N 0.282 119.018 118.700 0.060 0.000 2.120 84 N HA -0.114 4.626 4.740 -0.001 0.000 0.188 84 N C 1.896 177.319 175.510 -0.146 0.000 1.024 84 N CA 1.643 54.665 53.050 -0.048 0.000 0.852 84 N CB -0.401 38.007 38.487 -0.132 0.000 1.003 84 N HN 0.486 nan 8.380 nan 0.000 0.424 85 A N 0.110 122.874 122.820 -0.093 0.000 1.877 85 A HA -0.134 4.185 4.320 -0.001 0.000 0.216 85 A C 2.199 179.873 177.584 0.150 0.000 1.186 85 A CA 1.135 53.106 52.037 -0.110 0.000 0.620 85 A CB -1.131 17.730 19.000 -0.231 0.000 0.822 85 A HN 0.426 nan 8.150 nan 0.000 0.443 86 W N 0.218 121.702 121.300 0.306 0.000 2.354 86 W HA -0.118 4.542 4.660 -0.000 0.000 0.315 86 W C 2.348 178.973 176.519 0.178 0.000 1.206 86 W CA 1.323 58.807 57.345 0.231 0.000 1.290 86 W CB -0.045 29.483 29.460 0.114 0.000 1.152 86 W HN 0.217 nan 8.180 nan 0.000 0.489 87 K N -0.605 120.044 120.400 0.415 0.000 2.218 87 K HA -0.206 4.114 4.320 -0.001 0.000 0.205 87 K C 1.196 178.032 176.600 0.394 0.000 1.046 87 K CA 1.317 57.804 56.287 0.333 0.000 0.933 87 K CB -0.461 32.217 32.500 0.297 0.000 0.728 87 K HN 0.281 nan 8.250 nan 0.000 0.454 88 H N -0.313 118.846 119.070 0.149 0.000 2.547 88 H HA 0.099 4.655 4.556 -0.001 0.000 0.266 88 H C 0.034 175.427 175.328 0.109 0.000 0.988 88 H CA -0.201 55.904 56.048 0.094 0.000 1.147 88 H CB -0.096 29.694 29.762 0.047 0.000 1.365 88 H HN -0.156 nan 8.280 nan 0.000 0.589 89 V N 1.515 121.605 119.914 0.293 0.000 2.530 89 V HA 0.013 4.133 4.120 -0.001 0.000 0.282 89 V C 0.240 176.443 176.094 0.182 0.000 1.048 89 V CA -0.589 61.855 62.300 0.239 0.000 0.997 89 V CB 1.302 33.335 31.823 0.351 0.000 0.987 89 V HN 0.244 nan 8.190 nan 0.000 0.477 90 D N 3.863 124.338 120.400 0.125 0.000 2.443 90 D HA 0.517 5.156 4.640 -0.001 0.000 0.221 90 D C 0.907 177.260 176.300 0.089 0.000 1.097 90 D CA 0.160 54.212 54.000 0.087 0.000 0.865 90 D CB 1.536 42.367 40.800 0.052 0.000 1.034 90 D HN 0.557 nan 8.370 nan 0.000 0.511 91 A N 3.673 126.551 122.820 0.095 0.000 1.917 91 A HA -0.286 4.034 4.320 -0.001 0.000 0.219 91 A C 1.956 179.575 177.584 0.059 0.000 1.182 91 A CA 1.812 53.901 52.037 0.088 0.000 0.633 91 A CB -0.631 18.418 19.000 0.080 0.000 0.819 91 A HN 0.612 nan 8.150 nan 0.000 0.448 92 Q N 0.227 120.054 119.800 0.045 0.000 2.030 92 Q HA -0.224 4.116 4.340 -0.001 0.000 0.204 92 Q C 1.686 177.705 176.000 0.030 0.000 0.986 92 Q CA 2.504 58.327 55.803 0.032 0.000 0.843 92 Q CB -0.668 28.085 28.738 0.025 0.000 0.904 92 Q HN 0.666 nan 8.270 nan 0.000 0.420 93 D N -0.868 119.552 120.400 0.033 0.000 2.106 93 D HA -0.229 4.410 4.640 -0.001 0.000 0.191 93 D C 1.955 178.270 176.300 0.025 0.000 0.997 93 D CA 1.981 55.997 54.000 0.027 0.000 0.834 93 D CB -0.236 40.580 40.800 0.027 0.000 0.956 93 D HN 0.416 nan 8.370 nan 0.000 0.448 94 M N -0.338 119.286 119.600 0.039 0.000 2.159 94 M HA -0.145 4.334 4.480 -0.001 0.000 0.263 94 M C 1.954 178.260 176.300 0.010 0.000 1.063 94 M CA 1.817 57.136 55.300 0.032 0.000 1.110 94 M CB -0.005 32.638 32.600 0.071 0.000 1.374 94 M HN 0.119 nan 8.290 nan 0.000 0.411 95 A N 0.744 123.578 122.820 0.022 0.000 1.898 95 A HA -0.169 4.151 4.320 -0.001 0.000 0.216 95 A C 1.731 179.324 177.584 0.015 0.000 1.181 95 A CA 1.978 54.026 52.037 0.018 0.000 0.620 95 A CB -0.880 18.137 19.000 0.028 0.000 0.819 95 A HN 0.613 nan 8.150 nan 0.000 0.442 96 N N 0.261 118.970 118.700 0.016 0.000 2.058 96 N HA -0.140 4.600 4.740 -0.001 0.000 0.191 96 N C 1.594 177.108 175.510 0.006 0.000 1.037 96 N CA 1.740 54.799 53.050 0.016 0.000 0.848 96 N CB -0.440 38.056 38.487 0.015 0.000 1.021 96 N HN 0.557 nan 8.380 nan 0.000 0.422 97 K N 0.597 120.993 120.400 -0.007 0.000 2.103 97 K HA -0.030 4.290 4.320 -0.001 0.000 0.207 97 K C 2.050 178.622 176.600 -0.047 0.000 1.048 97 K CA 0.780 57.053 56.287 -0.022 0.000 0.930 97 K CB -0.233 32.249 32.500 -0.028 0.000 0.716 97 K HN 0.128 nan 8.250 nan 0.000 0.444 98 L N -0.058 121.112 121.223 -0.089 0.000 2.141 98 L HA -0.102 4.238 4.340 -0.001 0.000 0.209 98 L C 2.502 179.373 176.870 0.002 0.000 1.094 98 L CA 1.178 55.895 54.840 -0.204 0.000 0.763 98 L CB -0.696 41.119 42.059 -0.406 0.000 0.908 98 L HN 0.352 nan 8.230 nan 0.000 0.437 99 G N -0.091 108.740 108.800 0.051 0.000 2.422 99 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.218 99 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.218 99 G C 1.392 176.347 174.900 0.091 0.000 1.146 99 G CA 0.648 45.808 45.100 0.100 0.000 0.769 99 G HN 0.322 nan 8.290 nan 0.000 0.547 100 N N 0.261 118.994 118.700 0.055 0.000 2.309 100 N HA 0.031 4.771 4.740 -0.001 0.000 0.182 100 N C 2.127 177.674 175.510 0.061 0.000 1.018 100 N CA 0.305 53.383 53.050 0.046 0.000 0.876 100 N CB -0.121 38.380 38.487 0.023 0.000 0.972 100 N HN 0.257 nan 8.380 nan 0.000 0.434 101 L N -0.730 120.540 121.223 0.078 0.000 2.109 101 L HA 0.042 4.381 4.340 -0.001 0.000 0.207 101 L C 0.492 177.467 176.870 0.175 0.000 1.086 101 L CA 0.672 55.577 54.840 0.108 0.000 0.760 101 L CB -0.030 42.075 42.059 0.076 0.000 0.910 101 L HN 0.059 nan 8.230 nan 0.000 0.437 102 S N -1.872 113.969 115.700 0.236 0.000 2.602 102 S HA 0.139 4.608 4.470 -0.001 0.000 0.301 102 S C 0.416 175.112 174.600 0.160 0.000 1.091 102 S CA -0.794 57.517 58.200 0.185 0.000 0.895 102 S CB 1.017 64.323 63.200 0.177 0.000 1.090 102 S HN 0.160 nan 8.310 nan 0.000 0.449 103 K N 2.457 122.903 120.400 0.077 0.000 2.127 103 K HA -0.237 4.082 4.320 -0.001 0.000 0.212 103 K C 2.136 178.752 176.600 0.026 0.000 1.050 103 K CA 1.832 58.148 56.287 0.048 0.000 0.929 103 K CB -0.597 31.914 32.500 0.019 0.000 0.715 103 K HN 0.730 nan 8.250 nan 0.000 0.457 104 A N 0.722 123.518 122.820 -0.040 0.000 2.131 104 A HA -0.122 4.197 4.320 -0.001 0.000 0.220 104 A C 1.716 179.178 177.584 -0.203 0.000 1.158 104 A CA 1.141 53.092 52.037 -0.143 0.000 0.665 104 A CB -0.596 18.268 19.000 -0.227 0.000 0.795 104 A HN 0.234 nan 8.150 nan 0.000 0.460 105 F N -0.222 119.739 119.950 0.018 0.000 2.615 105 F HA 0.110 4.637 4.527 -0.001 0.000 0.297 105 F C 1.186 176.988 175.800 0.005 0.000 1.124 105 F CA 0.655 58.666 58.000 0.018 0.000 1.451 105 F CB 0.130 39.145 39.000 0.025 0.000 1.103 105 F HN 0.008 nan 8.300 nan 0.000 0.569 106 K N 1.978 122.457 120.400 0.131 0.000 2.715 106 K HA 0.145 4.465 4.320 -0.001 0.000 0.248 106 K C -0.015 176.604 176.600 0.031 0.000 1.276 106 K CA -0.224 56.108 56.287 0.074 0.000 1.209 106 K CB -0.297 32.235 32.500 0.054 0.000 1.509 106 K HN 0.068 nan 8.250 nan 0.000 0.261 107 V N -1.442 118.487 119.914 0.026 0.000 2.904 107 V HA 0.514 4.634 4.120 -0.001 0.000 0.305 107 V C 0.349 176.427 176.094 -0.027 0.000 1.067 107 V CA -1.088 61.206 62.300 -0.011 0.000 1.044 107 V CB 1.252 33.060 31.823 -0.024 0.000 1.050 107 V HN 0.398 nan 8.190 nan 0.000 0.475 108 A N 2.639 125.434 122.820 -0.042 0.000 2.522 108 A HA 0.342 4.661 4.320 -0.001 0.000 0.256 108 A C 0.610 178.143 177.584 -0.085 0.000 1.086 108 A CA 0.577 52.584 52.037 -0.049 0.000 0.763 108 A CB -0.962 18.012 19.000 -0.042 0.000 1.024 108 A HN 1.339 nan 8.150 nan 0.000 0.502 109 D N 1.318 121.677 120.400 -0.068 0.000 2.800 109 D HA -0.169 4.470 4.640 -0.001 0.000 0.232 109 D C 0.844 177.078 176.300 -0.109 0.000 1.137 109 D CA 0.970 54.923 54.000 -0.079 0.000 0.718 109 D CB -1.632 39.119 40.800 -0.082 0.000 1.084 109 D HN 0.587 nan 8.370 nan 0.000 0.432 110 V N -0.085 119.781 119.914 -0.079 0.000 2.332 110 V HA -0.278 3.841 4.120 -0.001 0.000 0.248 110 V C 2.326 178.397 176.094 -0.039 0.000 1.055 110 V CA 2.222 64.479 62.300 -0.071 0.000 1.038 110 V CB -0.009 31.813 31.823 -0.002 0.000 0.651 110 V HN 0.325 nan 8.190 nan 0.000 0.450 111 V N 0.003 119.908 119.914 -0.015 0.000 2.546 111 V HA -0.312 3.808 4.120 -0.001 0.000 0.254 111 V C 2.377 178.477 176.094 0.008 0.000 1.076 111 V CA 2.674 64.978 62.300 0.006 0.000 1.087 111 V CB -0.616 31.213 31.823 0.010 0.000 0.674 111 V HN 0.626 nan 8.190 nan 0.000 0.470 112 M N -1.191 118.399 119.600 -0.016 0.000 2.466 112 M HA 0.003 4.483 4.480 -0.001 0.000 0.265 112 M C 2.194 178.497 176.300 0.005 0.000 1.122 112 M CA 1.181 56.478 55.300 -0.005 0.000 1.157 112 M CB -0.124 32.464 32.600 -0.019 0.000 1.352 112 M HN 0.204 nan 8.290 nan 0.000 0.464 113 K N 0.272 120.633 120.400 -0.066 0.000 2.002 113 K HA -0.090 4.230 4.320 -0.001 0.000 0.209 113 K C 1.961 178.651 176.600 0.150 0.000 1.048 113 K CA 1.323 57.568 56.287 -0.070 0.000 0.930 113 K CB -1.002 31.245 32.500 -0.421 0.000 0.714 113 K HN 0.258 nan 8.250 nan 0.000 0.438 114 V N 1.835 121.807 119.914 0.097 0.000 2.219 114 V HA -0.279 3.840 4.120 -0.001 0.000 0.248 114 V C 2.471 178.635 176.094 0.117 0.000 1.053 114 V CA 2.044 64.426 62.300 0.136 0.000 1.009 114 V CB -0.514 31.375 31.823 0.109 0.000 0.636 114 V HN 0.433 nan 8.190 nan 0.000 0.445 115 E N -0.302 119.950 120.200 0.086 0.000 2.114 115 E HA -0.294 4.055 4.350 -0.001 0.000 0.199 115 E C 2.297 178.924 176.600 0.044 0.000 1.008 115 E CA 1.706 58.143 56.400 0.062 0.000 0.810 115 E CB -0.069 29.662 29.700 0.051 0.000 0.739 115 E HN 0.562 nan 8.360 nan 0.000 0.456 116 K N -0.241 120.213 120.400 0.090 0.000 2.155 116 K HA -0.074 4.246 4.320 -0.001 0.000 0.203 116 K C 2.128 178.761 176.600 0.055 0.000 1.052 116 K CA 0.835 57.179 56.287 0.096 0.000 0.948 116 K CB 0.093 32.711 32.500 0.197 0.000 0.728 116 K HN 0.045 nan 8.250 nan 0.000 0.448 117 V N 1.681 121.650 119.914 0.091 0.000 2.343 117 V HA -0.260 3.859 4.120 -0.001 0.000 0.247 117 V C 2.496 178.332 176.094 -0.430 0.000 1.051 117 V CA 1.766 64.051 62.300 -0.025 0.000 1.036 117 V CB -0.458 31.409 31.823 0.074 0.000 0.654 117 V HN 0.334 nan 8.190 nan 0.000 0.451 118 R N 0.370 120.604 120.500 -0.443 0.000 2.082 118 R HA -0.242 4.098 4.340 -0.001 0.000 0.234 118 R C 2.438 178.426 176.300 -0.520 0.000 1.136 118 R CA 2.328 58.035 56.100 -0.657 0.000 0.935 118 R CB -0.551 29.693 30.300 -0.093 0.000 0.842 118 R HN 0.588 nan 8.270 nan 0.000 0.430 119 E N 0.744 120.800 120.200 -0.241 0.000 2.110 119 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 119 E C 1.284 177.761 176.600 -0.205 0.000 0.988 119 E CA 1.382 57.684 56.400 -0.163 0.000 0.804 119 E CB 0.099 29.756 29.700 -0.072 0.000 0.745 119 E HN 0.446 nan 8.360 nan 0.000 0.458 120 K N -0.037 120.234 120.400 -0.216 0.000 2.418 120 K HA 0.084 4.404 4.320 -0.001 0.000 0.195 120 K C 2.159 178.567 176.600 -0.320 0.000 1.035 120 K CA 0.409 56.571 56.287 -0.208 0.000 1.003 120 K CB 0.291 32.728 32.500 -0.104 0.000 0.793 120 K HN -0.037 nan 8.250 nan 0.000 0.494 121 S N 1.464 116.890 115.700 -0.456 0.000 2.371 121 S HA 0.035 4.505 4.470 -0.001 0.000 0.221 121 S C 1.942 176.268 174.600 -0.457 0.000 1.036 121 S CA 0.557 58.438 58.200 -0.531 0.000 0.965 121 S CB -0.057 62.498 63.200 -1.074 0.000 0.845 121 S HN 0.172 nan 8.310 nan 0.000 0.475 122 I N 1.870 122.221 120.570 -0.365 0.000 2.194 122 I HA -0.259 3.910 4.170 -0.001 0.000 0.246 122 I C 2.706 178.747 176.117 -0.126 0.000 1.093 122 I CA 1.610 62.864 61.300 -0.076 0.000 1.355 122 I CB -0.363 37.614 38.000 -0.037 0.000 1.046 122 I HN 0.426 nan 8.210 nan 0.000 0.413 123 E N 1.181 121.238 120.200 -0.239 0.000 2.110 123 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 123 E C 2.260 178.602 176.600 -0.431 0.000 0.988 123 E CA 1.353 57.598 56.400 -0.259 0.000 0.804 123 E CB -0.237 29.326 29.700 -0.228 0.000 0.745 123 E HN 0.482 nan 8.360 nan 0.000 0.458 124 G N -0.309 108.023 108.800 -0.779 0.000 2.404 124 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.215 124 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.215 124 G C 1.044 175.268 174.900 -1.126 0.000 1.174 124 G CA 0.926 45.055 45.100 -1.618 0.000 0.780 124 G HN 0.258 nan 8.290 nan 0.000 0.537 125 Y N 1.012 121.036 120.300 -0.459 0.000 2.163 125 Y HA 0.034 4.584 4.550 -0.001 0.000 0.288 125 Y C 2.892 178.737 175.900 -0.091 0.000 1.136 125 Y CA 1.254 59.304 58.100 -0.082 0.000 1.147 125 Y CB -0.425 38.079 38.460 0.073 0.000 0.987 125 Y HN 0.290 nan 8.280 nan 0.000 0.509 126 E N -1.014 119.206 120.200 0.034 0.000 2.077 126 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 126 E C 1.695 178.266 176.600 -0.049 0.000 0.989 126 E CA 1.865 58.265 56.400 0.000 0.000 0.800 126 E CB -0.209 29.482 29.700 -0.016 0.000 0.746 126 E HN 0.509 nan 8.360 nan 0.000 0.452 127 T N -3.922 110.557 114.554 -0.124 0.000 3.040 127 T HA 0.330 4.680 4.350 -0.001 0.000 0.266 127 T C 1.344 175.965 174.700 -0.131 0.000 1.005 127 T CA 0.321 62.355 62.100 -0.110 0.000 0.906 127 T CB 0.948 69.741 68.868 -0.126 0.000 1.082 127 T HN 0.238 nan 8.240 nan 0.000 0.531 128 G N 1.945 110.627 108.800 -0.196 0.000 2.168 128 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.257 128 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.257 128 G C -0.090 174.641 174.900 -0.281 0.000 0.997 128 G CA 0.166 45.163 45.100 -0.171 0.000 0.708 128 G HN 0.839 nan 8.290 nan 0.000 0.520 129 N N -0.380 118.075 118.700 -0.409 0.000 2.469 129 N HA 0.473 5.212 4.740 -0.001 0.000 0.253 129 N C 0.646 175.889 175.510 -0.445 0.000 0.970 129 N CA -1.095 51.785 53.050 -0.284 0.000 0.940 129 N CB 0.357 38.752 38.487 -0.154 0.000 1.128 129 N HN 0.245 nan 8.380 nan 0.000 0.503 130 W N 2.125 123.397 121.300 -0.046 0.000 3.197 130 W HA 0.306 4.966 4.660 -0.001 0.000 0.274 130 W C 1.998 178.503 176.519 -0.023 0.000 1.297 130 W CA -0.233 57.074 57.345 -0.063 0.000 1.662 130 W CB 0.204 29.616 29.460 -0.081 0.000 1.106 130 W HN 0.687 nan 8.180 nan 0.000 0.663 131 G N 2.433 111.332 108.800 0.164 0.000 2.586 131 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.218 131 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.218 131 G C -0.605 174.444 174.900 0.248 0.000 1.216 131 G CA 1.426 46.687 45.100 0.269 0.000 0.786 131 G HN 0.077 nan 8.290 nan 0.000 0.583 132 P HA -0.109 nan 4.420 nan 0.000 0.217 132 P C 2.070 179.393 177.300 0.038 0.000 1.151 132 P CA 0.697 63.813 63.100 0.026 0.000 0.849 132 P CB -0.128 31.547 31.700 -0.042 0.000 0.787 133 L N -1.807 119.458 121.223 0.071 0.000 2.027 133 L HA -0.139 4.200 4.340 -0.001 0.000 0.206 133 L C 2.216 179.108 176.870 0.037 0.000 1.074 133 L CA 1.835 56.738 54.840 0.106 0.000 0.745 133 L CB -0.588 41.629 42.059 0.264 0.000 0.898 133 L HN -0.017 nan 8.230 nan 0.000 0.433 134 M N -0.556 119.095 119.600 0.086 0.000 2.067 134 M HA -0.266 4.213 4.480 -0.001 0.000 0.260 134 M C 2.349 178.705 176.300 0.094 0.000 1.069 134 M CA 1.711 57.007 55.300 -0.007 0.000 1.117 134 M CB -1.417 31.132 32.600 -0.086 0.000 1.334 134 M HN 0.245 nan 8.290 nan 0.000 0.407 135 L N 0.130 121.577 121.223 0.373 0.000 2.127 135 L HA -0.242 4.097 4.340 -0.001 0.000 0.211 135 L C 2.533 179.316 176.870 -0.145 0.000 1.089 135 L CA 1.436 56.297 54.840 0.035 0.000 0.757 135 L CB -0.283 41.651 42.059 -0.208 0.000 0.899 135 L HN 0.294 nan 8.230 nan 0.000 0.434 136 E N -0.443 119.650 120.200 -0.178 0.000 2.051 136 E HA -0.192 4.158 4.350 -0.001 0.000 0.192 136 E C 1.971 178.066 176.600 -0.842 0.000 0.991 136 E CA 2.087 58.306 56.400 -0.303 0.000 0.799 136 E CB -0.222 29.395 29.700 -0.138 0.000 0.748 136 E HN 0.390 nan 8.360 nan 0.000 0.449 137 V N 0.760 120.039 119.914 -1.057 0.000 2.261 137 V HA -0.210 3.910 4.120 -0.001 0.000 0.246 137 V C 2.208 177.845 176.094 -0.761 0.000 1.047 137 V CA 2.135 63.561 62.300 -1.456 0.000 1.015 137 V CB -0.927 30.104 31.823 -1.320 0.000 0.642 137 V HN 0.181 nan 8.190 nan 0.000 0.446 138 E N 1.451 121.396 120.200 -0.426 0.000 2.160 138 E HA -0.199 4.150 4.350 -0.001 0.000 0.195 138 E C 2.535 179.063 176.600 -0.121 0.000 0.991 138 E CA 1.869 58.161 56.400 -0.179 0.000 0.810 138 E CB -0.386 29.297 29.700 -0.028 0.000 0.742 138 E HN 0.804 nan 8.360 nan 0.000 0.466 139 S N 0.023 115.624 115.700 -0.164 0.000 2.428 139 S HA -0.114 4.355 4.470 -0.001 0.000 0.230 139 S C 1.650 176.330 174.600 0.133 0.000 1.014 139 S CA 0.352 58.534 58.200 -0.030 0.000 0.957 139 S CB -0.382 62.793 63.200 -0.042 0.000 0.784 139 S HN 0.265 nan 8.310 nan 0.000 0.499 140 W N 1.412 122.703 121.300 -0.015 0.000 2.402 140 W HA 0.197 4.856 4.660 -0.001 0.000 0.286 140 W C 2.327 178.850 176.519 0.006 0.000 1.221 140 W CA -0.142 57.203 57.345 0.000 0.000 1.257 140 W CB -1.336 28.130 29.460 0.009 0.000 1.120 140 W HN 0.212 nan 8.180 nan 0.000 0.551 141 V N 0.513 120.545 119.914 0.197 0.000 2.488 141 V HA -0.208 3.912 4.120 -0.001 0.000 0.246 141 V C 2.304 178.449 176.094 0.086 0.000 1.046 141 V CA 1.133 63.508 62.300 0.125 0.000 1.053 141 V CB -0.864 31.008 31.823 0.081 0.000 0.679 141 V HN 0.035 nan 8.190 nan 0.000 0.458 142 L N -0.080 121.181 121.223 0.064 0.000 2.083 142 L HA -0.120 4.219 4.340 -0.001 0.000 0.209 142 L C 2.277 179.179 176.870 0.052 0.000 1.083 142 L CA 1.431 56.296 54.840 0.042 0.000 0.752 142 L CB -0.491 41.578 42.059 0.016 0.000 0.899 142 L HN 0.288 nan 8.230 nan 0.000 0.433 143 S N -0.691 115.056 115.700 0.078 0.000 2.603 143 S HA 0.158 4.627 4.470 -0.001 0.000 0.220 143 S C 1.380 176.018 174.600 0.064 0.000 0.967 143 S CA 0.731 58.974 58.200 0.072 0.000 0.920 143 S CB 0.423 63.679 63.200 0.094 0.000 0.773 143 S HN 0.682 nan 8.310 nan 0.000 0.529 144 G N 1.036 109.877 108.800 0.069 0.000 2.184 144 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.206 144 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.206 144 G C 0.014 174.953 174.900 0.065 0.000 0.995 144 G CA -0.527 44.608 45.100 0.057 0.000 0.651 144 G HN 0.441 nan 8.290 nan 0.000 0.511 145 I N 2.265 122.892 120.570 0.095 0.000 2.529 145 I HA 0.528 4.697 4.170 -0.001 0.000 0.284 145 I C 1.263 177.449 176.117 0.115 0.000 1.082 145 I CA 0.105 61.466 61.300 0.101 0.000 1.406 145 I CB 1.373 39.450 38.000 0.129 0.000 1.405 145 I HN 0.358 nan 8.210 nan 0.000 0.548 146 A N 4.641 127.519 122.820 0.096 0.000 2.540 146 A HA 0.077 4.397 4.320 -0.001 0.000 0.239 146 A C 1.453 179.124 177.584 0.145 0.000 1.061 146 A CA 0.081 52.179 52.037 0.101 0.000 0.758 146 A CB 0.187 19.234 19.000 0.079 0.000 0.991 146 A HN 0.848 nan 8.150 nan 0.000 0.502 147 S N 1.813 117.610 115.700 0.161 0.000 2.372 147 S HA -0.176 4.294 4.470 -0.001 0.000 0.227 147 S C 2.432 177.192 174.600 0.266 0.000 1.044 147 S CA 2.044 60.375 58.200 0.220 0.000 1.050 147 S CB -0.275 63.088 63.200 0.272 0.000 0.901 147 S HN 0.858 nan 8.310 nan 0.000 0.447 148 S N 0.492 116.360 115.700 0.279 0.000 2.368 148 S HA -0.144 4.325 4.470 -0.001 0.000 0.226 148 S C 1.930 176.633 174.600 0.171 0.000 1.044 148 S CA 1.719 60.082 58.200 0.273 0.000 1.062 148 S CB -0.466 62.848 63.200 0.190 0.000 0.931 148 S HN 0.411 nan 8.310 nan 0.000 0.440 149 V N 1.595 121.595 119.914 0.143 0.000 2.453 149 V HA -0.104 4.016 4.120 -0.001 0.000 0.247 149 V C 2.513 178.737 176.094 0.217 0.000 1.048 149 V CA 1.431 63.806 62.300 0.126 0.000 1.049 149 V CB -1.334 30.538 31.823 0.082 0.000 0.672 149 V HN 0.526 nan 8.190 nan 0.000 0.457 150 A N 0.568 123.555 122.820 0.277 0.000 1.835 150 A HA -0.210 4.109 4.320 -0.001 0.000 0.215 150 A C 2.196 179.987 177.584 0.344 0.000 1.199 150 A CA 2.179 54.484 52.037 0.447 0.000 0.615 150 A CB -0.780 18.420 19.000 0.335 0.000 0.838 150 A HN 0.426 nan 8.150 nan 0.000 0.444 151 L N 0.230 121.552 121.223 0.165 0.000 1.997 151 L HA -0.143 4.196 4.340 -0.001 0.000 0.216 151 L C 2.395 179.371 176.870 0.177 0.000 1.074 151 L CA 2.604 57.487 54.840 0.072 0.000 0.763 151 L CB -1.264 40.667 42.059 -0.213 0.000 0.890 151 L HN 0.384 nan 8.230 nan 0.000 0.434 152 G N -0.179 108.723 108.800 0.171 0.000 2.679 152 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.217 152 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.217 152 G C 1.571 176.686 174.900 0.358 0.000 1.267 152 G CA 1.572 46.797 45.100 0.210 0.000 0.799 152 G HN 0.486 nan 8.290 nan 0.000 0.606 153 I N -0.181 120.634 120.570 0.408 0.000 2.163 153 I HA -0.138 4.032 4.170 -0.001 0.000 0.243 153 I C 2.407 178.805 176.117 0.468 0.000 1.085 153 I CA 1.152 62.725 61.300 0.455 0.000 1.347 153 I CB -0.360 37.847 38.000 0.344 0.000 1.044 153 I HN 0.185 nan 8.210 nan 0.000 0.408 154 F N 1.427 121.602 119.950 0.375 0.000 2.043 154 F HA -0.312 4.214 4.527 -0.001 0.000 0.297 154 F C 2.755 178.661 175.800 0.178 0.000 1.121 154 F CA 2.068 60.229 58.000 0.268 0.000 1.199 154 F CB -0.747 38.312 39.000 0.100 0.000 0.968 154 F HN -0.041 nan 8.300 nan 0.000 0.478 155 S N 0.365 116.166 115.700 0.170 0.000 2.353 155 S HA -0.221 4.249 4.470 -0.001 0.000 0.222 155 S C 2.304 176.922 174.600 0.029 0.000 1.035 155 S CA 1.327 59.547 58.200 0.035 0.000 1.025 155 S CB -1.057 62.190 63.200 0.079 0.000 0.902 155 S HN 0.564 nan 8.310 nan 0.000 0.440 156 A N 1.121 123.999 122.820 0.097 0.000 1.908 156 A HA -0.131 4.189 4.320 -0.001 0.000 0.218 156 A C 2.327 179.888 177.584 -0.037 0.000 1.181 156 A CA 2.122 54.156 52.037 -0.005 0.000 0.627 156 A CB -1.370 17.523 19.000 -0.179 0.000 0.818 156 A HN 0.500 nan 8.150 nan 0.000 0.445 157 T N 0.573 115.141 114.554 0.024 0.000 2.652 157 T HA -0.109 4.240 4.350 -0.001 0.000 0.267 157 T C 1.774 176.548 174.700 0.122 0.000 1.039 157 T CA 1.567 63.716 62.100 0.082 0.000 1.153 157 T CB -0.376 68.586 68.868 0.157 0.000 0.863 157 T HN 0.381 nan 8.240 nan 0.000 0.428 158 L N 0.450 121.699 121.223 0.044 0.000 2.217 158 L HA 0.081 4.421 4.340 -0.001 0.000 0.211 158 L C 2.940 179.858 176.870 0.079 0.000 1.107 158 L CA 1.067 55.953 54.840 0.078 0.000 0.783 158 L CB -0.830 41.154 42.059 -0.125 0.000 0.919 158 L HN 0.362 nan 8.230 nan 0.000 0.442 159 G N -0.341 108.471 108.800 0.020 0.000 2.396 159 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.214 159 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.214 159 G C 1.776 176.670 174.900 -0.009 0.000 1.166 159 G CA 0.672 45.775 45.100 0.005 0.000 0.793 159 G HN 0.412 nan 8.290 nan 0.000 0.533 160 A N -0.016 122.795 122.820 -0.015 0.000 1.969 160 A HA 0.028 4.347 4.320 -0.001 0.000 0.218 160 A C 2.138 179.690 177.584 -0.053 0.000 1.169 160 A CA 1.595 53.608 52.037 -0.039 0.000 0.635 160 A CB -0.595 18.376 19.000 -0.048 0.000 0.810 160 A HN 0.504 nan 8.150 nan 0.000 0.445 161 Y N 0.668 120.849 120.300 -0.198 0.000 2.114 161 Y HA -0.062 4.488 4.550 -0.001 0.000 0.284 161 Y C 2.561 178.277 175.900 -0.307 0.000 1.143 161 Y CA 1.403 59.266 58.100 -0.395 0.000 1.135 161 Y CB -0.603 37.380 38.460 -0.794 0.000 0.980 161 Y HN 0.274 nan 8.280 nan 0.000 0.499 162 A N 0.182 122.861 122.820 -0.235 0.000 1.933 162 A HA -0.147 4.173 4.320 -0.001 0.000 0.218 162 A C 2.063 179.527 177.584 -0.200 0.000 1.175 162 A CA 1.807 53.709 52.037 -0.225 0.000 0.628 162 A CB -1.022 17.963 19.000 -0.026 0.000 0.814 162 A HN 0.489 nan 8.150 nan 0.000 0.444 163 L N 0.501 121.637 121.223 -0.144 0.000 2.093 163 L HA -0.088 4.252 4.340 -0.001 0.000 0.208 163 L C 2.828 179.610 176.870 -0.146 0.000 1.085 163 L CA 2.386 57.158 54.840 -0.112 0.000 0.755 163 L CB -0.862 41.151 42.059 -0.078 0.000 0.904 163 L HN 0.585 nan 8.230 nan 0.000 0.435 164 S N -1.745 113.837 115.700 -0.197 0.000 2.562 164 S HA 0.037 4.507 4.470 -0.001 0.000 0.221 164 S C 0.947 175.390 174.600 -0.262 0.000 0.975 164 S CA -0.273 57.809 58.200 -0.196 0.000 0.918 164 S CB -0.619 62.475 63.200 -0.176 0.000 0.772 164 S HN 0.221 nan 8.310 nan 0.000 0.531 165 L N 2.051 123.058 121.223 -0.360 0.000 2.540 165 L HA 0.262 4.602 4.340 -0.001 0.000 0.276 165 L C 1.010 177.745 176.870 -0.225 0.000 1.212 165 L CA 0.382 54.993 54.840 -0.380 0.000 0.893 165 L CB 0.341 42.147 42.059 -0.423 0.000 1.138 165 L HN 0.444 nan 8.230 nan 0.000 0.491 166 G N 3.818 112.492 108.800 -0.211 0.000 4.864 166 G HA2 0.447 4.406 3.960 -0.001 0.000 0.280 166 G HA3 0.447 4.406 3.960 -0.001 0.000 0.280 166 G C -0.359 174.451 174.900 -0.150 0.000 1.239 166 G CA -0.096 44.916 45.100 -0.145 0.000 0.951 166 G HN 0.447 nan 8.290 nan 0.000 0.583 167 V N -3.061 116.751 119.914 -0.170 0.000 3.096 167 V HA 0.799 4.918 4.120 -0.001 0.000 0.319 167 V C -2.260 173.740 176.094 -0.156 0.000 1.103 167 V CA -2.761 59.443 62.300 -0.160 0.000 1.016 167 V CB 1.257 32.975 31.823 -0.176 0.000 1.090 167 V HN 0.030 nan 8.190 nan 0.000 0.449 168 P HA 0.169 nan 4.420 nan 0.000 0.270 168 P C 0.783 177.945 177.300 -0.230 0.000 1.216 168 P CA 0.726 63.733 63.100 -0.156 0.000 0.788 168 P CB 0.329 31.955 31.700 -0.122 0.000 0.883 169 A N 1.181 123.817 122.820 -0.306 0.000 1.902 169 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 169 A C 1.961 179.330 177.584 -0.357 0.000 1.181 169 A CA 1.562 53.276 52.037 -0.538 0.000 0.623 169 A CB -1.324 17.296 19.000 -0.634 0.000 0.818 169 A HN 0.504 nan 8.150 nan 0.000 0.443 170 I N 0.021 120.466 120.570 -0.209 0.000 2.286 170 I HA -0.221 3.948 4.170 -0.001 0.000 0.248 170 I C 2.840 178.884 176.117 -0.121 0.000 1.115 170 I CA 1.234 62.453 61.300 -0.135 0.000 1.392 170 I CB -0.279 37.667 38.000 -0.089 0.000 1.065 170 I HN 0.315 nan 8.210 nan 0.000 0.418 171 A N -0.204 122.536 122.820 -0.132 0.000 1.873 171 A HA -0.134 4.186 4.320 -0.001 0.000 0.215 171 A C 2.449 179.959 177.584 -0.123 0.000 1.186 171 A CA 1.653 53.621 52.037 -0.114 0.000 0.616 171 A CB -1.064 17.862 19.000 -0.124 0.000 0.823 171 A HN 0.212 nan 8.150 nan 0.000 0.442 172 V N -0.031 119.786 119.914 -0.162 0.000 2.594 172 V HA -0.173 3.947 4.120 -0.001 0.000 0.253 172 V C 2.658 178.687 176.094 -0.109 0.000 1.069 172 V CA 1.818 64.039 62.300 -0.133 0.000 1.082 172 V CB -1.049 30.699 31.823 -0.124 0.000 0.680 172 V HN 0.640 nan 8.190 nan 0.000 0.469 173 G N -0.331 108.395 108.800 -0.123 0.000 2.414 173 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.215 173 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.215 173 G C 1.559 176.392 174.900 -0.112 0.000 1.188 173 G CA 0.926 45.949 45.100 -0.129 0.000 0.783 173 G HN 0.482 nan 8.290 nan 0.000 0.537 174 I N 1.347 121.883 120.570 -0.058 0.000 2.252 174 I HA -0.082 4.087 4.170 -0.001 0.000 0.245 174 I C 3.269 179.413 176.117 0.045 0.000 1.102 174 I CA 0.849 62.150 61.300 0.001 0.000 1.385 174 I CB -0.153 37.861 38.000 0.024 0.000 1.064 174 I HN 0.235 nan 8.210 nan 0.000 0.414 175 A N 0.969 123.819 122.820 0.051 0.000 1.851 175 A HA -0.194 4.125 4.320 -0.001 0.000 0.216 175 A C 2.473 180.111 177.584 0.089 0.000 1.195 175 A CA 2.112 54.231 52.037 0.136 0.000 0.622 175 A CB -1.680 17.381 19.000 0.102 0.000 0.831 175 A HN 0.445 nan 8.150 nan 0.000 0.444 176 G N -0.108 108.684 108.800 -0.013 0.000 2.503 176 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.221 176 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.221 176 G C 1.509 176.433 174.900 0.040 0.000 1.131 176 G CA 1.301 46.367 45.100 -0.056 0.000 0.756 176 G HN 0.512 nan 8.290 nan 0.000 0.572 177 I N 0.098 120.662 120.570 -0.009 0.000 2.202 177 I HA -0.088 4.082 4.170 -0.001 0.000 0.242 177 I C 2.711 178.863 176.117 0.059 0.000 1.091 177 I CA 0.742 62.089 61.300 0.078 0.000 1.368 177 I CB -0.265 37.752 38.000 0.027 0.000 1.058 177 I HN 0.147 nan 8.210 nan 0.000 0.410 178 L N 0.254 121.484 121.223 0.012 0.000 2.109 178 L HA -0.162 4.178 4.340 -0.001 0.000 0.207 178 L C 2.508 179.314 176.870 -0.106 0.000 1.086 178 L CA 1.006 55.782 54.840 -0.105 0.000 0.760 178 L CB -0.410 41.562 42.059 -0.144 0.000 0.910 178 L HN 0.257 nan 8.230 nan 0.000 0.437 179 L N -0.380 120.847 121.223 0.007 0.000 2.056 179 L HA -0.135 4.205 4.340 -0.001 0.000 0.207 179 L C 2.886 179.757 176.870 0.002 0.000 1.078 179 L CA 1.071 55.922 54.840 0.017 0.000 0.749 179 L CB -0.803 41.316 42.059 0.099 0.000 0.901 179 L HN 0.210 nan 8.230 nan 0.000 0.433 180 A N 0.211 123.065 122.820 0.056 0.000 1.930 180 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 180 A C 2.546 180.112 177.584 -0.030 0.000 1.175 180 A CA 1.604 53.642 52.037 0.002 0.000 0.627 180 A CB -0.567 18.472 19.000 0.065 0.000 0.815 180 A HN 0.383 nan 8.150 nan 0.000 0.443 181 A N -0.522 122.283 122.820 -0.025 0.000 1.873 181 A HA 0.031 4.351 4.320 -0.001 0.000 0.215 181 A C 2.233 179.773 177.584 -0.072 0.000 1.186 181 A CA 1.684 53.693 52.037 -0.047 0.000 0.616 181 A CB -0.982 17.966 19.000 -0.086 0.000 0.823 181 A HN 0.345 nan 8.150 nan 0.000 0.442 182 V N -0.271 119.576 119.914 -0.111 0.000 2.255 182 V HA -0.263 3.857 4.120 -0.001 0.000 0.247 182 V C 2.611 178.753 176.094 0.081 0.000 1.051 182 V CA 2.213 64.485 62.300 -0.046 0.000 1.018 182 V CB -0.861 30.901 31.823 -0.102 0.000 0.641 182 V HN 0.378 nan 8.190 nan 0.000 0.445 183 V N 0.722 120.663 119.914 0.045 0.000 2.237 183 V HA -0.181 3.939 4.120 -0.001 0.000 0.245 183 V C 2.704 178.791 176.094 -0.011 0.000 1.046 183 V CA 2.244 64.570 62.300 0.045 0.000 1.007 183 V CB -1.610 30.191 31.823 -0.038 0.000 0.638 183 V HN 0.618 nan 8.190 nan 0.000 0.445 184 G N -0.267 108.501 108.800 -0.053 0.000 2.503 184 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.221 184 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.221 184 G C 1.729 176.729 174.900 0.167 0.000 1.131 184 G CA 1.277 46.397 45.100 0.033 0.000 0.756 184 G HN 0.650 nan 8.290 nan 0.000 0.572 185 A N 0.464 123.328 122.820 0.073 0.000 1.933 185 A HA 0.090 4.410 4.320 -0.001 0.000 0.218 185 A C 2.374 179.974 177.584 0.027 0.000 1.175 185 A CA 1.268 53.325 52.037 0.033 0.000 0.628 185 A CB -0.304 18.678 19.000 -0.031 0.000 0.814 185 A HN 0.389 nan 8.150 nan 0.000 0.444 186 L N -0.996 120.238 121.223 0.017 0.000 2.313 186 L HA -0.033 4.306 4.340 -0.001 0.000 0.214 186 L C 2.114 179.031 176.870 0.077 0.000 1.119 186 L CA 0.636 55.475 54.840 -0.001 0.000 0.809 186 L CB -0.352 41.665 42.059 -0.069 0.000 0.933 186 L HN 0.411 nan 8.230 nan 0.000 0.449 187 I N -1.946 118.704 120.570 0.132 0.000 2.681 187 I HA 0.099 4.268 4.170 -0.001 0.000 0.247 187 I C 0.412 176.700 176.117 0.285 0.000 1.091 187 I CA 0.533 61.995 61.300 0.270 0.000 1.442 187 I CB 0.435 38.596 38.000 0.269 0.000 1.219 187 I HN 0.075 nan 8.210 nan 0.000 0.451 188 D N -0.125 120.433 120.400 0.264 0.000 2.769 188 D HA 0.031 4.670 4.640 -0.001 0.000 0.219 188 D C -0.893 175.390 176.300 -0.029 0.000 1.245 188 D CA -0.307 53.706 54.000 0.023 0.000 0.801 188 D CB 2.264 42.943 40.800 -0.201 0.000 1.598 188 D HN 0.024 nan 8.370 nan 0.000 0.485 189 D N 1.701 122.057 120.400 -0.073 0.000 2.371 189 D HA -0.055 4.585 4.640 -0.001 0.000 0.221 189 D C 1.664 177.892 176.300 -0.121 0.000 0.986 189 D CA 0.753 54.718 54.000 -0.058 0.000 0.899 189 D CB 0.314 41.087 40.800 -0.045 0.000 0.902 189 D HN 0.208 nan 8.370 nan 0.000 0.530 190 K N -0.354 119.873 120.400 -0.289 0.000 2.032 190 K HA -0.186 4.134 4.320 -0.001 0.000 0.209 190 K C 1.540 177.970 176.600 -0.282 0.000 1.048 190 K CA 1.152 57.210 56.287 -0.381 0.000 0.927 190 K CB -0.233 31.866 32.500 -0.668 0.000 0.712 190 K HN 0.182 nan 8.250 nan 0.000 0.441 191 F N 0.919 120.860 119.950 -0.014 0.000 2.120 191 F HA -0.203 4.324 4.527 -0.001 0.000 0.300 191 F C 2.570 178.358 175.800 -0.020 0.000 1.095 191 F CA 1.230 59.217 58.000 -0.022 0.000 1.249 191 F CB -1.195 37.789 39.000 -0.026 0.000 0.995 191 F HN 0.122 nan 8.300 nan 0.000 0.480 192 A N 0.052 122.940 122.820 0.114 0.000 1.877 192 A HA -0.190 4.129 4.320 -0.001 0.000 0.216 192 A C 2.049 179.652 177.584 0.033 0.000 1.186 192 A CA 2.067 54.137 52.037 0.055 0.000 0.620 192 A CB -0.904 18.109 19.000 0.022 0.000 0.822 192 A HN 0.294 nan 8.150 nan 0.000 0.443 193 D N -0.019 120.386 120.400 0.008 0.000 2.117 193 D HA -0.042 4.597 4.640 -0.001 0.000 0.197 193 D C 2.274 178.582 176.300 0.014 0.000 0.987 193 D CA 1.568 55.567 54.000 -0.002 0.000 0.829 193 D CB -0.469 40.314 40.800 -0.028 0.000 0.961 193 D HN 0.413 nan 8.370 nan 0.000 0.460 194 A N 0.657 123.492 122.820 0.025 0.000 1.877 194 A HA -0.118 4.201 4.320 -0.001 0.000 0.216 194 A C 2.419 180.041 177.584 0.063 0.000 1.186 194 A CA 0.966 53.030 52.037 0.045 0.000 0.620 194 A CB -0.867 18.175 19.000 0.070 0.000 0.822 194 A HN 0.192 nan 8.150 nan 0.000 0.443 195 L N -0.602 120.670 121.223 0.081 0.000 2.042 195 L HA -0.232 4.107 4.340 -0.001 0.000 0.210 195 L C 2.480 179.390 176.870 0.067 0.000 1.076 195 L CA 1.798 56.692 54.840 0.090 0.000 0.749 195 L CB -0.604 41.511 42.059 0.094 0.000 0.893 195 L HN 0.487 nan 8.230 nan 0.000 0.432 196 N N -0.029 118.700 118.700 0.048 0.000 2.058 196 N HA -0.167 4.572 4.740 -0.001 0.000 0.191 196 N C 1.555 177.083 175.510 0.030 0.000 1.037 196 N CA 1.724 54.794 53.050 0.034 0.000 0.848 196 N CB -0.031 38.470 38.487 0.023 0.000 1.021 196 N HN 0.324 nan 8.380 nan 0.000 0.422 197 N N -0.267 118.450 118.700 0.027 0.000 2.092 197 N HA -0.069 4.671 4.740 -0.001 0.000 0.189 197 N C 1.005 176.532 175.510 0.029 0.000 1.040 197 N CA 0.916 53.980 53.050 0.022 0.000 0.845 197 N CB -0.032 38.463 38.487 0.014 0.000 1.017 197 N HN 0.339 nan 8.380 nan 0.000 0.426 198 E N -0.034 120.188 120.200 0.038 0.000 2.427 198 E HA 0.053 4.402 4.350 -0.001 0.000 0.196 198 E C 1.251 177.884 176.600 0.055 0.000 1.028 198 E CA 0.533 56.959 56.400 0.044 0.000 0.864 198 E CB 0.460 30.188 29.700 0.047 0.000 0.813 198 E HN 0.453 nan 8.360 nan 0.000 0.514 199 I N -0.763 119.843 120.570 0.061 0.000 3.814 199 I HA -0.017 4.153 4.170 -0.001 0.000 0.264 199 I C 1.836 177.983 176.117 0.050 0.000 1.145 199 I CA 0.026 61.367 61.300 0.069 0.000 1.375 199 I CB 0.227 38.296 38.000 0.116 0.000 1.638 199 I HN -0.017 nan 8.210 nan 0.000 0.432 200 I N 0.740 121.339 120.570 0.048 0.000 2.286 200 I HA -0.177 3.993 4.170 -0.001 0.000 0.248 200 I C 1.567 177.700 176.117 0.028 0.000 1.115 200 I CA 1.264 62.585 61.300 0.035 0.000 1.392 200 I CB -0.064 37.957 38.000 0.034 0.000 1.065 200 I HN 0.227 nan 8.210 nan 0.000 0.418 201 R N 0.000 120.517 120.500 0.028 0.000 2.786 201 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 201 R CA 0.000 56.113 56.100 0.022 0.000 0.921 201 R CB 0.000 30.311 30.300 0.019 0.000 0.687 201 R HN 0.000 nan 8.270 nan 0.000 0.535