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 1gis_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDVSFRLSGA TSSSYGVFIS NLRKALPNER KLYDIPLLRS SLPGSQRYAL DATA SEQUENCE IHLTNYADET ISVAIDVTNV YIMGYRAGDT SYFFNQASAT EAAKYVFKDA DATA SEQUENCE MRKVTLPYSG NYERLQTAAG KIRENIPLGL PALDSAITTL FYYNANSAAS DATA SEQUENCE ALMVLIQSTS EAARYKFIEQ QIGKRVDKTF LPSLAIISLE NSWSALSKQI DATA SEQUENCE QIASTNNGQF ESPVVLINAQ NQRVTITNVD AGVVTSNIAL LLNRNNMA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.342 176.300 0.069 0.000 1.140 1 M CA 0.000 55.332 55.300 0.053 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 D N 3.589 124.050 120.400 0.103 0.000 2.268 2 D HA 0.754 5.394 4.640 -0.000 0.000 0.249 2 D C -0.432 175.961 176.300 0.154 0.000 1.008 2 D CA -0.160 53.914 54.000 0.125 0.000 0.939 2 D CB 2.277 43.197 40.800 0.201 0.000 1.170 2 D HN 0.522 nan 8.370 nan 0.000 0.468 3 V N -2.061 117.953 119.914 0.167 0.000 3.102 3 V HA 0.910 5.030 4.120 -0.000 0.000 0.312 3 V C -0.508 175.762 176.094 0.293 0.000 1.135 3 V CA -0.834 61.605 62.300 0.232 0.000 1.022 3 V CB 1.811 33.775 31.823 0.234 0.000 1.056 3 V HN 0.710 nan 8.190 nan 0.000 0.436 4 S N 1.297 117.183 115.700 0.310 0.000 2.588 4 S HA 0.917 5.387 4.470 -0.000 0.000 0.275 4 S C -1.341 173.354 174.600 0.159 0.000 1.130 4 S CA -0.554 57.783 58.200 0.229 0.000 0.855 4 S CB 2.221 65.543 63.200 0.202 0.000 1.116 4 S HN 1.826 nan 8.310 nan 0.000 0.472 5 F N 0.805 120.602 119.950 -0.255 0.000 2.605 5 F HA 0.593 5.120 4.527 -0.000 0.000 0.320 5 F C -1.198 174.467 175.800 -0.225 0.000 1.159 5 F CA -0.728 57.031 58.000 -0.401 0.000 0.999 5 F CB 1.793 40.118 39.000 -1.125 0.000 1.258 5 F HN 0.778 nan 8.300 nan 0.000 0.464 6 R N 6.649 126.711 120.500 -0.730 0.000 2.387 6 R HA 0.427 4.767 4.340 -0.000 0.000 0.314 6 R C 0.295 176.086 176.300 -0.849 0.000 0.958 6 R CA -0.882 54.865 56.100 -0.588 0.000 0.846 6 R CB 1.798 31.926 30.300 -0.288 0.000 1.147 6 R HN 0.615 nan 8.270 nan 0.000 0.447 7 L N 1.006 121.861 121.223 -0.615 0.000 2.179 7 L HA 0.009 4.349 4.340 -0.000 0.000 0.208 7 L C 1.042 177.894 176.870 -0.032 0.000 1.096 7 L CA 1.352 55.931 54.840 -0.437 0.000 0.779 7 L CB -0.445 41.278 42.059 -0.560 0.000 0.922 7 L HN 0.545 nan 8.230 nan 0.000 0.443 8 S N -0.060 115.637 115.700 -0.005 0.000 2.465 8 S HA 0.351 4.821 4.470 -0.000 0.000 0.280 8 S C 1.219 175.816 174.600 -0.005 0.000 1.232 8 S CA 0.511 58.766 58.200 0.091 0.000 1.066 8 S CB 0.141 63.362 63.200 0.034 0.000 0.929 8 S HN 0.666 nan 8.310 nan 0.000 0.494 9 G N 3.126 111.932 108.800 0.009 0.000 2.176 9 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.253 9 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.253 9 G C 0.333 175.242 174.900 0.015 0.000 0.979 9 G CA 0.006 45.103 45.100 -0.004 0.000 0.641 9 G HN 1.449 nan 8.290 nan 0.000 0.530 10 A N 0.184 123.016 122.820 0.021 0.000 2.483 10 A HA 0.682 5.002 4.320 -0.000 0.000 0.238 10 A C 0.926 178.592 177.584 0.136 0.000 1.070 10 A CA 1.654 53.734 52.037 0.071 0.000 0.770 10 A CB 0.257 19.290 19.000 0.055 0.000 1.008 10 A HN 1.952 nan 8.150 nan 0.000 0.497 11 T N -1.571 113.101 114.554 0.196 0.000 2.838 11 T HA 0.507 4.857 4.350 -0.000 0.000 0.292 11 T C 0.980 175.801 174.700 0.203 0.000 1.113 11 T CA 0.064 62.258 62.100 0.157 0.000 1.008 11 T CB 1.155 70.092 68.868 0.115 0.000 1.259 11 T HN 0.392 nan 8.240 nan 0.000 0.520 12 S N 0.910 116.693 115.700 0.139 0.000 2.370 12 S HA -0.143 4.327 4.470 -0.000 0.000 0.226 12 S C 2.341 177.048 174.600 0.178 0.000 1.033 12 S CA 1.841 60.126 58.200 0.142 0.000 1.011 12 S CB -0.705 62.541 63.200 0.076 0.000 0.852 12 S HN 0.942 nan 8.310 nan 0.000 0.457 13 S N 1.988 117.772 115.700 0.141 0.000 2.383 13 S HA -0.100 4.370 4.470 -0.000 0.000 0.227 13 S C 2.012 176.712 174.600 0.166 0.000 1.026 13 S CA 1.292 59.568 58.200 0.126 0.000 0.981 13 S CB -0.675 62.580 63.200 0.091 0.000 0.818 13 S HN 0.610 nan 8.310 nan 0.000 0.472 14 S N 0.312 116.151 115.700 0.232 0.000 2.428 14 S HA -0.100 4.370 4.470 -0.000 0.000 0.230 14 S C 1.761 176.609 174.600 0.413 0.000 1.014 14 S CA 0.666 59.053 58.200 0.312 0.000 0.957 14 S CB -0.973 62.423 63.200 0.328 0.000 0.784 14 S HN 0.615 nan 8.310 nan 0.000 0.499 15 Y N 2.673 123.108 120.300 0.226 0.000 2.263 15 Y HA 0.182 4.732 4.550 -0.000 0.000 0.292 15 Y C 2.418 178.301 175.900 -0.028 0.000 1.130 15 Y CA 0.910 58.962 58.100 -0.079 0.000 1.179 15 Y CB -0.975 37.444 38.460 -0.069 0.000 0.998 15 Y HN 0.297 nan 8.280 nan 0.000 0.532 16 G N -0.568 108.247 108.800 0.026 0.000 2.422 16 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 16 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 16 G C 1.703 176.540 174.900 -0.104 0.000 1.146 16 G CA 1.257 46.306 45.100 -0.084 0.000 0.769 16 G HN 0.350 nan 8.290 nan 0.000 0.547 17 V N 0.527 120.443 119.914 0.003 0.000 2.343 17 V HA -0.128 3.991 4.120 -0.000 0.000 0.247 17 V C 2.294 178.392 176.094 0.007 0.000 1.051 17 V CA 1.861 64.177 62.300 0.027 0.000 1.036 17 V CB -0.610 31.274 31.823 0.101 0.000 0.654 17 V HN 0.485 nan 8.190 nan 0.000 0.451 18 F N 0.316 120.182 119.950 -0.140 0.000 2.102 18 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 18 F C 2.233 177.866 175.800 -0.278 0.000 1.105 18 F CA 1.799 59.684 58.000 -0.191 0.000 1.239 18 F CB -0.088 38.696 39.000 -0.360 0.000 0.991 18 F HN 0.024 nan 8.300 nan 0.000 0.474 19 I N 0.209 120.219 120.570 -0.933 0.000 2.315 19 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 19 I C 2.720 178.530 176.117 -0.511 0.000 1.117 19 I CA 1.516 62.245 61.300 -0.951 0.000 1.404 19 I CB -1.664 35.862 38.000 -0.790 0.000 1.071 19 I HN 0.314 nan 8.210 nan 0.000 0.419 20 S N 0.998 116.505 115.700 -0.321 0.000 2.368 20 S HA -0.178 4.292 4.470 -0.000 0.000 0.225 20 S C 1.757 176.261 174.600 -0.159 0.000 1.030 20 S CA 1.699 59.789 58.200 -0.185 0.000 0.999 20 S CB -0.345 62.791 63.200 -0.106 0.000 0.844 20 S HN 0.514 nan 8.310 nan 0.000 0.459 21 N N 0.448 119.056 118.700 -0.154 0.000 2.166 21 N HA -0.091 4.649 4.740 -0.000 0.000 0.186 21 N C 1.690 177.125 175.510 -0.126 0.000 1.019 21 N CA 1.242 54.240 53.050 -0.085 0.000 0.856 21 N CB -0.227 38.261 38.487 0.002 0.000 0.993 21 N HN 0.274 nan 8.380 nan 0.000 0.426 22 L N 1.857 122.917 121.223 -0.273 0.000 2.046 22 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 22 L C 2.004 178.769 176.870 -0.175 0.000 1.077 22 L CA 1.539 56.225 54.840 -0.257 0.000 0.747 22 L CB -0.357 41.407 42.059 -0.492 0.000 0.896 22 L HN 0.012 nan 8.230 nan 0.000 0.432 23 R N -0.395 119.991 120.500 -0.190 0.000 2.081 23 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 23 R C 2.260 178.514 176.300 -0.077 0.000 1.131 23 R CA 1.698 57.724 56.100 -0.123 0.000 0.960 23 R CB -0.324 29.905 30.300 -0.119 0.000 0.856 23 R HN 0.379 nan 8.270 nan 0.000 0.436 24 K N 0.221 120.578 120.400 -0.072 0.000 2.148 24 K HA -0.044 4.276 4.320 -0.000 0.000 0.204 24 K C 2.011 178.593 176.600 -0.030 0.000 1.050 24 K CA 1.163 57.425 56.287 -0.042 0.000 0.942 24 K CB -0.029 32.451 32.500 -0.033 0.000 0.724 24 K HN 0.150 nan 8.250 nan 0.000 0.446 25 A N 1.255 124.056 122.820 -0.033 0.000 2.121 25 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 25 A C 0.893 178.466 177.584 -0.020 0.000 1.154 25 A CA 0.537 52.565 52.037 -0.016 0.000 0.679 25 A CB -0.360 18.637 19.000 -0.004 0.000 0.795 25 A HN 0.126 nan 8.150 nan 0.000 0.458 26 L N 1.202 122.407 121.223 -0.029 0.000 2.313 26 L HA 0.271 4.610 4.340 -0.000 0.000 0.282 26 L C -2.408 174.446 176.870 -0.026 0.000 1.092 26 L CA -1.986 52.839 54.840 -0.026 0.000 0.831 26 L CB 0.490 42.536 42.059 -0.022 0.000 1.159 26 L HN 0.014 nan 8.230 nan 0.000 0.442 27 P HA 0.068 nan 4.420 nan 0.000 0.268 27 P C -1.070 176.212 177.300 -0.031 0.000 1.205 27 P CA -0.099 62.981 63.100 -0.034 0.000 0.771 27 P CB 0.440 32.111 31.700 -0.047 0.000 0.858 28 N N 0.907 119.591 118.700 -0.028 0.000 2.446 28 N HA 0.127 4.867 4.740 -0.000 0.000 0.272 28 N C -0.293 175.200 175.510 -0.028 0.000 1.127 28 N CA -0.559 52.475 53.050 -0.027 0.000 0.896 28 N CB 1.580 40.056 38.487 -0.019 0.000 1.658 28 N HN 0.137 nan 8.380 nan 0.000 0.483 29 E N 0.807 120.988 120.200 -0.031 0.000 2.330 29 E HA 0.220 4.570 4.350 -0.000 0.000 0.200 29 E C -0.075 176.506 176.600 -0.032 0.000 0.922 29 E CA 0.615 56.997 56.400 -0.031 0.000 0.935 29 E CB 0.993 30.673 29.700 -0.033 0.000 0.917 29 E HN 0.569 nan 8.360 nan 0.000 0.491 30 R N 0.109 120.588 120.500 -0.035 0.000 2.892 30 R HA 0.554 4.894 4.340 -0.000 0.000 0.265 30 R C -0.159 176.119 176.300 -0.037 0.000 1.025 30 R CA -0.586 55.490 56.100 -0.040 0.000 0.982 30 R CB 1.972 32.244 30.300 -0.047 0.000 1.185 30 R HN -0.238 nan 8.270 nan 0.000 0.484 31 K N 1.163 121.536 120.400 -0.045 0.000 2.469 31 K HA 0.521 4.840 4.320 -0.000 0.000 0.254 31 K C -1.287 175.268 176.600 -0.075 0.000 0.939 31 K CA -0.704 55.560 56.287 -0.039 0.000 0.812 31 K CB 2.205 34.689 32.500 -0.027 0.000 1.301 31 K HN 0.266 nan 8.250 nan 0.000 0.433 32 L N 3.071 124.257 121.223 -0.062 0.000 2.376 32 L HA 0.382 4.722 4.340 -0.000 0.000 0.275 32 L C -0.849 175.989 176.870 -0.053 0.000 0.987 32 L CA -0.780 53.959 54.840 -0.167 0.000 0.828 32 L CB 1.025 43.042 42.059 -0.069 0.000 1.249 32 L HN 0.711 nan 8.230 nan 0.000 0.409 33 Y N 1.776 122.084 120.300 0.015 0.000 3.305 33 Y HA -0.309 4.241 4.550 -0.000 0.000 0.212 33 Y C 0.941 176.854 175.900 0.021 0.000 1.248 33 Y CA 0.800 58.914 58.100 0.023 0.000 1.359 33 Y CB -1.606 36.877 38.460 0.037 0.000 1.407 33 Y HN 0.845 nan 8.280 nan 0.000 0.572 34 D N -0.674 119.764 120.400 0.063 0.000 3.039 34 D HA -0.234 4.406 4.640 -0.000 0.000 0.222 34 D C -0.359 175.974 176.300 0.055 0.000 1.179 34 D CA 1.543 55.572 54.000 0.048 0.000 0.880 34 D CB -0.833 40.001 40.800 0.056 0.000 1.115 34 D HN 0.626 nan 8.370 nan 0.000 0.416 35 I N 0.141 120.753 120.570 0.070 0.000 2.354 35 I HA 0.353 4.523 4.170 -0.000 0.000 0.292 35 I C -2.059 174.080 176.117 0.036 0.000 0.989 35 I CA -2.181 59.157 61.300 0.064 0.000 1.188 35 I CB 1.819 39.876 38.000 0.096 0.000 1.342 35 I HN -0.222 nan 8.210 nan 0.000 0.457 36 P HA 0.018 nan 4.420 nan 0.000 0.265 36 P C -0.824 176.484 177.300 0.013 0.000 1.193 36 P CA -0.205 62.901 63.100 0.010 0.000 0.765 36 P CB 0.509 32.213 31.700 0.006 0.000 0.823 37 L N 5.349 126.568 121.223 -0.006 0.000 2.265 37 L HA 0.290 4.629 4.340 -0.000 0.000 0.289 37 L C -0.619 176.240 176.870 -0.019 0.000 1.033 37 L CA -0.288 54.541 54.840 -0.019 0.000 0.814 37 L CB -0.093 41.943 42.059 -0.037 0.000 1.203 37 L HN 0.215 nan 8.230 nan 0.000 0.423 38 L N 4.746 125.964 121.223 -0.008 0.000 2.482 38 L HA 0.254 4.594 4.340 -0.000 0.000 0.273 38 L C 0.732 177.579 176.870 -0.039 0.000 1.228 38 L CA -0.569 54.266 54.840 -0.007 0.000 0.827 38 L CB 0.001 42.081 42.059 0.035 0.000 1.099 38 L HN 0.582 nan 8.230 nan 0.000 0.494 39 R N 0.712 121.185 120.500 -0.046 0.000 2.679 39 R HA 0.082 4.422 4.340 -0.000 0.000 0.269 39 R C 1.124 177.382 176.300 -0.071 0.000 1.076 39 R CA 0.148 56.212 56.100 -0.060 0.000 1.160 39 R CB 0.622 30.882 30.300 -0.067 0.000 1.054 39 R HN 0.796 nan 8.270 nan 0.000 0.507 40 S N -0.975 114.681 115.700 -0.073 0.000 2.456 40 S HA 0.040 4.510 4.470 -0.000 0.000 0.224 40 S C 0.770 175.321 174.600 -0.082 0.000 1.035 40 S CA 0.034 58.187 58.200 -0.079 0.000 0.940 40 S CB 0.374 63.530 63.200 -0.074 0.000 0.799 40 S HN 0.445 nan 8.310 nan 0.000 0.508 41 S N 0.047 115.699 115.700 -0.081 0.000 2.575 41 S HA 0.746 5.216 4.470 -0.000 0.000 0.278 41 S C -1.390 173.150 174.600 -0.099 0.000 1.139 41 S CA -0.815 57.333 58.200 -0.087 0.000 0.954 41 S CB 0.979 64.137 63.200 -0.069 0.000 1.054 41 S HN 0.416 nan 8.310 nan 0.000 0.483 42 L N 4.227 125.371 121.223 -0.131 0.000 2.409 42 L HA 0.585 4.925 4.340 -0.000 0.000 0.262 42 L C -2.410 174.353 176.870 -0.178 0.000 0.992 42 L CA -2.373 52.377 54.840 -0.150 0.000 0.817 42 L CB 2.536 44.484 42.059 -0.184 0.000 1.350 42 L HN 0.464 nan 8.230 nan 0.000 0.411 43 P HA 0.077 nan 4.420 nan 0.000 0.269 43 P C 0.661 177.791 177.300 -0.283 0.000 1.215 43 P CA -0.128 62.879 63.100 -0.155 0.000 0.780 43 P CB 0.800 32.443 31.700 -0.095 0.000 0.898 44 G N 1.183 109.750 108.800 -0.389 0.000 2.469 44 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.219 44 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.219 44 G C 1.465 176.028 174.900 -0.561 0.000 1.150 44 G CA 1.204 45.771 45.100 -0.889 0.000 0.763 44 G HN 0.599 nan 8.290 nan 0.000 0.561 45 S N -0.586 114.981 115.700 -0.222 0.000 2.507 45 S HA -0.000 4.470 4.470 -0.000 0.000 0.235 45 S C 1.856 176.409 174.600 -0.078 0.000 0.988 45 S CA 1.309 59.479 58.200 -0.050 0.000 0.944 45 S CB -0.025 63.190 63.200 0.025 0.000 0.762 45 S HN 0.589 nan 8.310 nan 0.000 0.526 46 Q N -0.521 119.182 119.800 -0.162 0.000 2.189 46 Q HA 0.323 4.663 4.340 -0.000 0.000 0.223 46 Q C 1.839 177.696 176.000 -0.239 0.000 0.828 46 Q CA -0.270 55.445 55.803 -0.147 0.000 0.967 46 Q CB 0.274 28.941 28.738 -0.119 0.000 1.139 46 Q HN 0.475 nan 8.270 nan 0.000 0.497 47 R N -0.032 120.205 120.500 -0.438 0.000 2.240 47 R HA 0.053 4.393 4.340 -0.000 0.000 0.203 47 R C -0.467 175.321 176.300 -0.853 0.000 1.011 47 R CA 0.601 56.275 56.100 -0.710 0.000 1.007 47 R CB 0.536 30.226 30.300 -1.017 0.000 0.911 47 R HN 0.025 nan 8.270 nan 0.000 0.468 48 Y N -0.929 119.323 120.300 -0.081 0.000 2.446 48 Y HA 0.612 5.161 4.550 -0.000 0.000 0.345 48 Y C -0.119 175.763 175.900 -0.031 0.000 0.984 48 Y CA -1.253 56.819 58.100 -0.047 0.000 1.058 48 Y CB 1.910 40.337 38.460 -0.055 0.000 1.220 48 Y HN -0.107 nan 8.280 nan 0.000 0.455 49 A N 3.153 126.053 122.820 0.135 0.000 2.380 49 A HA 0.888 5.208 4.320 -0.000 0.000 0.315 49 A C -1.512 176.109 177.584 0.062 0.000 1.101 49 A CA -0.824 51.259 52.037 0.077 0.000 0.771 49 A CB 1.123 20.153 19.000 0.050 0.000 1.287 49 A HN 0.758 nan 8.150 nan 0.000 0.436 50 L N 1.878 123.110 121.223 0.016 0.000 2.329 50 L HA 0.534 4.874 4.340 -0.000 0.000 0.279 50 L C -0.874 175.890 176.870 -0.177 0.000 1.014 50 L CA -0.380 54.413 54.840 -0.080 0.000 0.814 50 L CB 1.656 43.642 42.059 -0.121 0.000 1.257 50 L HN 0.578 nan 8.230 nan 0.000 0.424 51 I N 2.190 122.683 120.570 -0.128 0.000 2.355 51 I HA 0.251 4.421 4.170 -0.000 0.000 0.288 51 I C -0.623 175.416 176.117 -0.130 0.000 0.999 51 I CA -0.533 60.752 61.300 -0.026 0.000 1.163 51 I CB 1.181 39.279 38.000 0.163 0.000 1.316 51 I HN 0.553 nan 8.210 nan 0.000 0.454 52 H N 6.614 125.770 119.070 0.144 0.000 2.556 52 H HA 0.542 5.097 4.556 -0.000 0.000 0.310 52 H C -0.777 174.566 175.328 0.025 0.000 1.057 52 H CA -0.446 55.657 56.048 0.091 0.000 1.264 52 H CB 1.020 30.833 29.762 0.084 0.000 1.404 52 H HN 0.371 nan 8.280 nan 0.000 0.462 53 L N 3.507 124.786 121.223 0.094 0.000 2.333 53 L HA 0.453 4.792 4.340 -0.000 0.000 0.280 53 L C -0.253 176.582 176.870 -0.058 0.000 1.004 53 L CA -0.583 54.248 54.840 -0.014 0.000 0.820 53 L CB 1.891 43.936 42.059 -0.023 0.000 1.247 53 L HN 0.607 nan 8.230 nan 0.000 0.416 54 T N 1.435 115.908 114.554 -0.135 0.000 2.807 54 T HA 0.342 4.692 4.350 -0.000 0.000 0.279 54 T C -0.172 174.387 174.700 -0.234 0.000 0.993 54 T CA -0.819 61.182 62.100 -0.165 0.000 0.970 54 T CB 1.512 70.296 68.868 -0.139 0.000 0.950 54 T HN 0.656 nan 8.240 nan 0.000 0.441 55 N N 1.358 119.911 118.700 -0.244 0.000 2.418 55 N HA 0.168 4.908 4.740 -0.000 0.000 0.283 55 N C 0.736 176.128 175.510 -0.197 0.000 1.267 55 N CA -0.651 52.219 53.050 -0.300 0.000 0.975 55 N CB 0.084 38.402 38.487 -0.281 0.000 1.167 55 N HN 0.629 nan 8.380 nan 0.000 0.581 56 Y N -1.814 118.416 120.300 -0.116 0.000 2.333 56 Y HA -0.010 4.540 4.550 -0.000 0.000 0.290 56 Y C 2.026 177.871 175.900 -0.092 0.000 1.144 56 Y CA 0.771 58.811 58.100 -0.099 0.000 1.228 56 Y CB -0.063 38.353 38.460 -0.074 0.000 0.985 56 Y HN 0.644 nan 8.280 nan 0.000 0.542 57 A N -0.405 122.441 122.820 0.042 0.000 2.278 57 A HA 0.041 4.361 4.320 -0.000 0.000 0.212 57 A C 0.476 178.020 177.584 -0.067 0.000 1.213 57 A CA 0.720 52.753 52.037 -0.007 0.000 0.840 57 A CB -0.405 18.590 19.000 -0.010 0.000 0.866 57 A HN 0.474 nan 8.150 nan 0.000 0.489 58 D N -0.588 119.758 120.400 -0.090 0.000 2.981 58 D HA -0.139 4.501 4.640 -0.000 0.000 0.223 58 D C -0.296 175.889 176.300 -0.193 0.000 1.151 58 D CA 1.307 55.239 54.000 -0.113 0.000 0.827 58 D CB -1.557 39.203 40.800 -0.067 0.000 1.101 58 D HN 0.714 nan 8.370 nan 0.000 0.426 59 E N -0.122 119.882 120.200 -0.327 0.000 2.191 59 E HA 0.580 4.930 4.350 -0.000 0.000 0.278 59 E C -0.318 175.991 176.600 -0.485 0.000 0.972 59 E CA -0.505 55.495 56.400 -0.666 0.000 0.804 59 E CB 1.533 30.526 29.700 -1.179 0.000 1.110 59 E HN 0.048 nan 8.360 nan 0.000 0.394 60 T N 3.107 117.482 114.554 -0.298 0.000 2.856 60 T HA 0.583 4.932 4.350 -0.000 0.000 0.283 60 T C -0.214 174.569 174.700 0.139 0.000 1.008 60 T CA -0.673 61.394 62.100 -0.055 0.000 0.997 60 T CB 0.567 69.441 68.868 0.010 0.000 0.992 60 T HN 0.429 nan 8.240 nan 0.000 0.454 61 I N -1.091 119.550 120.570 0.118 0.000 2.785 61 I HA 0.841 5.011 4.170 -0.000 0.000 0.302 61 I C -0.616 175.597 176.117 0.159 0.000 1.069 61 I CA -0.840 60.561 61.300 0.168 0.000 1.045 61 I CB 2.430 40.504 38.000 0.124 0.000 1.236 61 I HN 0.371 nan 8.210 nan 0.000 0.429 62 S N 3.276 119.073 115.700 0.163 0.000 2.454 62 S HA 0.653 5.122 4.470 -0.000 0.000 0.306 62 S C -0.464 174.296 174.600 0.267 0.000 1.100 62 S CA -0.601 57.732 58.200 0.223 0.000 1.087 62 S CB 1.905 65.318 63.200 0.355 0.000 1.019 62 S HN 0.452 nan 8.310 nan 0.000 0.480 63 V N 2.607 122.660 119.914 0.231 0.000 2.384 63 V HA 0.680 4.800 4.120 -0.000 0.000 0.287 63 V C 0.166 176.406 176.094 0.243 0.000 1.020 63 V CA -0.848 61.613 62.300 0.268 0.000 0.850 63 V CB 1.300 33.222 31.823 0.164 0.000 0.987 63 V HN 0.976 nan 8.190 nan 0.000 0.436 64 A N 6.894 129.869 122.820 0.258 0.000 2.289 64 A HA 0.832 5.152 4.320 -0.000 0.000 0.298 64 A C -0.285 177.398 177.584 0.166 0.000 1.208 64 A CA -0.382 51.702 52.037 0.077 0.000 0.845 64 A CB 0.173 19.057 19.000 -0.193 0.000 1.125 64 A HN 0.991 nan 8.150 nan 0.000 0.517 65 I N -0.229 120.450 120.570 0.182 0.000 2.530 65 I HA 0.514 4.683 4.170 -0.000 0.000 0.297 65 I C -0.723 175.559 176.117 0.275 0.000 1.011 65 I CA -0.881 60.550 61.300 0.218 0.000 1.107 65 I CB 2.001 40.092 38.000 0.151 0.000 1.285 65 I HN 0.447 nan 8.210 nan 0.000 0.436 66 D N 5.131 125.700 120.400 0.281 0.000 2.325 66 D HA 0.097 4.737 4.640 -0.000 0.000 0.251 66 D C 1.114 177.449 176.300 0.059 0.000 1.196 66 D CA -0.351 53.761 54.000 0.187 0.000 0.866 66 D CB 1.978 42.893 40.800 0.191 0.000 1.101 66 D HN 0.586 nan 8.370 nan 0.000 0.476 67 V N 2.113 122.003 119.914 -0.039 0.000 3.305 67 V HA -0.074 4.046 4.120 -0.000 0.000 0.269 67 V C 1.699 177.775 176.094 -0.030 0.000 1.157 67 V CA 1.687 63.967 62.300 -0.032 0.000 1.157 67 V CB -1.135 30.650 31.823 -0.064 0.000 0.772 67 V HN 0.658 nan 8.190 nan 0.000 0.498 68 T N -1.254 113.267 114.554 -0.054 0.000 3.067 68 T HA 0.047 4.397 4.350 -0.000 0.000 0.257 68 T C 1.226 175.931 174.700 0.008 0.000 1.105 68 T CA 0.988 63.059 62.100 -0.048 0.000 1.104 68 T CB -0.372 68.439 68.868 -0.095 0.000 0.925 68 T HN 0.700 nan 8.240 nan 0.000 0.498 69 N N -0.159 118.562 118.700 0.035 0.000 2.081 69 N HA 0.096 4.836 4.740 -0.000 0.000 0.230 69 N C 0.470 176.127 175.510 0.246 0.000 1.351 69 N CA 0.332 53.469 53.050 0.145 0.000 0.840 69 N CB 0.145 38.522 38.487 -0.183 0.000 1.189 69 N HN 0.311 nan 8.380 nan 0.000 0.503 70 V N -0.949 119.057 119.914 0.153 0.000 3.774 70 V HA -0.293 3.827 4.120 -0.000 0.000 0.216 70 V C -0.409 175.824 176.094 0.233 0.000 0.441 70 V CA 1.081 63.449 62.300 0.114 0.000 0.985 70 V CB -3.135 28.660 31.823 -0.047 0.000 1.085 70 V HN 0.282 nan 8.190 nan 0.000 1.240 71 Y N -0.085 120.249 120.300 0.055 0.000 2.346 71 Y HA 0.532 5.082 4.550 -0.000 0.000 0.330 71 Y C 0.972 176.951 175.900 0.133 0.000 1.178 71 Y CA -1.544 56.593 58.100 0.061 0.000 1.331 71 Y CB 0.517 39.020 38.460 0.072 0.000 1.253 71 Y HN 0.240 nan 8.280 nan 0.000 0.529 72 I N 4.796 125.525 120.570 0.264 0.000 2.416 72 I HA -0.045 4.125 4.170 -0.000 0.000 0.288 72 I C 0.981 177.400 176.117 0.502 0.000 1.051 72 I CA -0.101 61.406 61.300 0.345 0.000 1.375 72 I CB 0.918 39.135 38.000 0.362 0.000 1.407 72 I HN 0.639 nan 8.210 nan 0.000 0.516 73 M N 4.292 124.145 119.600 0.423 0.000 2.357 73 M HA 0.257 4.736 4.480 -0.000 0.000 0.266 73 M C 0.884 177.430 176.300 0.411 0.000 1.095 73 M CA 0.453 56.037 55.300 0.474 0.000 1.156 73 M CB -0.387 32.424 32.600 0.351 0.000 1.365 73 M HN 0.780 nan 8.290 nan 0.000 0.447 74 G N -0.573 108.325 108.800 0.163 0.000 2.321 74 G HA2 0.425 4.384 3.960 -0.000 0.000 0.296 74 G HA3 0.425 4.384 3.960 -0.000 0.000 0.296 74 G C -2.208 172.731 174.900 0.064 0.000 1.287 74 G CA -0.640 44.366 45.100 -0.157 0.000 0.846 74 G HN 0.325 nan 8.290 nan 0.000 0.508 75 Y N -1.372 118.806 120.300 -0.203 0.000 2.625 75 Y HA 0.887 5.436 4.550 -0.000 0.000 0.338 75 Y C -0.666 174.942 175.900 -0.487 0.000 1.123 75 Y CA -1.469 56.545 58.100 -0.144 0.000 1.046 75 Y CB 1.686 40.079 38.460 -0.111 0.000 1.299 75 Y HN 0.719 nan 8.280 nan 0.000 0.464 76 R N 2.017 122.129 120.500 -0.647 0.000 2.599 76 R HA 0.883 5.223 4.340 -0.000 0.000 0.295 76 R C -1.802 174.380 176.300 -0.197 0.000 0.963 76 R CA -0.876 54.762 56.100 -0.770 0.000 0.883 76 R CB 1.727 31.257 30.300 -1.284 0.000 1.171 76 R HN 1.077 nan 8.270 nan 0.000 0.450 77 A N 3.474 126.202 122.820 -0.153 0.000 2.409 77 A HA 0.594 4.913 4.320 -0.000 0.000 0.300 77 A C 0.559 177.990 177.584 -0.256 0.000 1.273 77 A CA 0.043 52.009 52.037 -0.118 0.000 0.774 77 A CB 0.920 19.844 19.000 -0.126 0.000 1.144 77 A HN 1.133 nan 8.150 nan 0.000 0.472 78 G N 2.131 110.829 108.800 -0.171 0.000 2.602 78 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.310 78 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.310 78 G C 0.397 175.205 174.900 -0.154 0.000 1.183 78 G CA 0.799 45.809 45.100 -0.149 0.000 0.979 78 G HN 0.628 nan 8.290 nan 0.000 0.545 79 D N 1.775 122.078 120.400 -0.162 0.000 2.342 79 D HA 0.309 4.949 4.640 -0.000 0.000 0.221 79 D C 0.528 176.705 176.300 -0.205 0.000 1.101 79 D CA 0.970 54.881 54.000 -0.149 0.000 0.837 79 D CB 0.293 41.028 40.800 -0.109 0.000 0.938 79 D HN 0.320 nan 8.370 nan 0.000 0.508 80 T N 0.010 114.396 114.554 -0.280 0.000 2.848 80 T HA 0.392 4.742 4.350 -0.000 0.000 0.285 80 T C 0.023 174.364 174.700 -0.598 0.000 0.995 80 T CA -0.756 61.086 62.100 -0.431 0.000 0.970 80 T CB 2.055 70.635 68.868 -0.479 0.000 0.976 80 T HN -0.065 nan 8.240 nan 0.000 0.441 81 S N 2.091 117.399 115.700 -0.653 0.000 2.593 81 S HA 0.786 5.256 4.470 -0.000 0.000 0.297 81 S C -1.476 172.533 174.600 -0.984 0.000 1.112 81 S CA -0.801 56.979 58.200 -0.699 0.000 1.043 81 S CB 0.798 63.832 63.200 -0.277 0.000 1.054 81 S HN 0.597 nan 8.310 nan 0.000 0.516 82 Y N 0.412 120.194 120.300 -0.864 0.000 2.346 82 Y HA 0.636 5.186 4.550 -0.000 0.000 0.332 82 Y C -0.971 174.509 175.900 -0.700 0.000 0.985 82 Y CA -1.049 56.599 58.100 -0.752 0.000 1.112 82 Y CB 1.290 39.118 38.460 -1.053 0.000 1.170 82 Y HN 0.677 nan 8.280 nan 0.000 0.447 83 F N 2.141 122.006 119.950 -0.142 0.000 2.546 83 F HA 0.549 5.076 4.527 -0.000 0.000 0.320 83 F C -0.238 175.539 175.800 -0.039 0.000 1.076 83 F CA -1.249 56.711 58.000 -0.067 0.000 0.928 83 F CB 1.248 40.247 39.000 -0.001 0.000 1.189 83 F HN 0.309 nan 8.300 nan 0.000 0.465 84 F N 1.202 121.340 119.950 0.313 0.000 2.490 84 F HA 0.055 4.582 4.527 -0.000 0.000 0.336 84 F C 1.177 177.088 175.800 0.185 0.000 1.178 84 F CA -0.121 58.023 58.000 0.240 0.000 1.301 84 F CB 0.393 39.540 39.000 0.244 0.000 1.175 84 F HN 0.393 nan 8.300 nan 0.000 0.593 85 N N 3.468 122.400 118.700 0.386 0.000 3.034 85 N HA 0.067 4.807 4.740 -0.000 0.000 0.265 85 N C -1.389 174.241 175.510 0.200 0.000 1.166 85 N CA -0.066 53.115 53.050 0.218 0.000 1.081 85 N CB -0.090 38.484 38.487 0.145 0.000 1.378 85 N HN 0.658 nan 8.380 nan 0.000 0.520 86 Q N -0.263 119.658 119.800 0.200 0.000 2.391 86 Q HA 0.533 4.873 4.340 -0.000 0.000 0.279 86 Q C -0.070 176.010 176.000 0.133 0.000 1.028 86 Q CA -0.917 54.979 55.803 0.155 0.000 0.836 86 Q CB 0.787 29.622 28.738 0.162 0.000 1.414 86 Q HN -0.007 nan 8.270 nan 0.000 0.397 87 A N 2.063 124.942 122.820 0.099 0.000 1.896 87 A HA -0.311 4.009 4.320 -0.000 0.000 0.220 87 A C 2.107 179.747 177.584 0.093 0.000 1.206 87 A CA 3.136 55.220 52.037 0.078 0.000 0.647 87 A CB -1.279 17.758 19.000 0.061 0.000 0.828 87 A HN 1.035 nan 8.150 nan 0.000 0.455 88 S N -0.266 115.507 115.700 0.122 0.000 2.419 88 S HA 0.115 4.585 4.470 -0.000 0.000 0.233 88 S C 1.974 176.683 174.600 0.182 0.000 1.016 88 S CA 1.337 59.627 58.200 0.150 0.000 0.974 88 S CB -0.558 62.735 63.200 0.155 0.000 0.786 88 S HN 0.990 nan 8.310 nan 0.000 0.492 89 A N 1.630 124.569 122.820 0.199 0.000 1.930 89 A HA 0.083 4.403 4.320 -0.000 0.000 0.215 89 A C 2.367 179.945 177.584 -0.010 0.000 1.176 89 A CA 1.581 53.748 52.037 0.217 0.000 0.632 89 A CB -1.415 17.822 19.000 0.394 0.000 0.819 89 A HN 0.516 nan 8.150 nan 0.000 0.445 90 T N -0.120 114.429 114.554 -0.008 0.000 2.788 90 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 90 T C 1.898 176.526 174.700 -0.121 0.000 1.044 90 T CA 1.817 63.852 62.100 -0.109 0.000 1.139 90 T CB -0.172 68.675 68.868 -0.036 0.000 0.867 90 T HN 0.642 nan 8.240 nan 0.000 0.454 91 E N 1.541 121.737 120.200 -0.005 0.000 2.072 91 E HA 0.025 4.375 4.350 -0.000 0.000 0.191 91 E C 2.220 178.879 176.600 0.098 0.000 0.985 91 E CA 1.278 57.726 56.400 0.081 0.000 0.801 91 E CB -0.577 29.218 29.700 0.157 0.000 0.750 91 E HN 0.409 nan 8.360 nan 0.000 0.452 92 A N 0.838 123.644 122.820 -0.023 0.000 1.972 92 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 92 A C 2.402 179.771 177.584 -0.358 0.000 1.169 92 A CA 1.855 53.688 52.037 -0.341 0.000 0.635 92 A CB -0.967 17.796 19.000 -0.395 0.000 0.810 92 A HN 0.389 nan 8.150 nan 0.000 0.446 93 A N -0.252 122.207 122.820 -0.600 0.000 2.125 93 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 93 A C 1.954 179.308 177.584 -0.384 0.000 1.156 93 A CA 1.651 53.168 52.037 -0.866 0.000 0.671 93 A CB -0.372 17.930 19.000 -1.164 0.000 0.794 93 A HN 0.594 nan 8.150 nan 0.000 0.459 94 K N -2.071 118.160 120.400 -0.282 0.000 2.365 94 K HA 0.016 4.336 4.320 -0.000 0.000 0.197 94 K C 0.883 177.179 176.600 -0.507 0.000 1.042 94 K CA 1.059 57.121 56.287 -0.375 0.000 0.987 94 K CB -0.051 32.179 32.500 -0.449 0.000 0.779 94 K HN 0.700 nan 8.250 nan 0.000 0.484 95 Y N -0.378 119.847 120.300 -0.124 0.000 2.581 95 Y HA 0.074 4.624 4.550 -0.000 0.000 0.271 95 Y C 0.830 176.672 175.900 -0.096 0.000 1.100 95 Y CA -0.705 57.358 58.100 -0.062 0.000 1.281 95 Y CB 0.754 39.245 38.460 0.052 0.000 1.237 95 Y HN -0.206 nan 8.280 nan 0.000 0.514 96 V N -4.341 115.536 119.914 -0.062 0.000 2.919 96 V HA 0.458 4.577 4.120 -0.000 0.000 0.316 96 V C -0.190 175.880 176.094 -0.041 0.000 1.077 96 V CA -1.596 60.584 62.300 -0.201 0.000 0.977 96 V CB 1.353 32.803 31.823 -0.621 0.000 1.039 96 V HN 0.275 nan 8.190 nan 0.000 0.441 97 F N 0.050 120.069 119.950 0.115 0.000 3.093 97 F HA -0.200 4.327 4.527 -0.000 0.000 0.287 97 F C 1.353 177.193 175.800 0.067 0.000 0.882 97 F CA 0.970 59.021 58.000 0.084 0.000 1.063 97 F CB -2.390 36.653 39.000 0.071 0.000 1.097 97 F HN 0.808 nan 8.300 nan 0.000 0.604 98 K N -0.307 120.206 120.400 0.187 0.000 2.147 98 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 98 K C 1.068 177.707 176.600 0.066 0.000 1.049 98 K CA 1.746 58.086 56.287 0.088 0.000 0.936 98 K CB -0.130 32.390 32.500 0.032 0.000 0.722 98 K HN 0.285 nan 8.250 nan 0.000 0.446 99 D N 0.418 120.866 120.400 0.079 0.000 2.328 99 D HA 0.067 4.707 4.640 -0.000 0.000 0.226 99 D C -0.148 176.162 176.300 0.017 0.000 1.066 99 D CA 0.079 54.103 54.000 0.040 0.000 0.861 99 D CB 0.165 40.990 40.800 0.042 0.000 0.912 99 D HN 0.161 nan 8.370 nan 0.000 0.521 100 A N 0.351 123.182 122.820 0.019 0.000 2.477 100 A HA 0.112 4.432 4.320 -0.000 0.000 0.246 100 A C 1.361 178.909 177.584 -0.061 0.000 1.078 100 A CA -0.081 51.928 52.037 -0.046 0.000 0.770 100 A CB 0.323 19.270 19.000 -0.088 0.000 1.011 100 A HN 0.096 nan 8.150 nan 0.000 0.494 101 M N 1.069 120.620 119.600 -0.081 0.000 2.200 101 M HA -0.036 4.444 4.480 -0.000 0.000 0.265 101 M C 0.755 176.996 176.300 -0.097 0.000 1.066 101 M CA 1.427 56.681 55.300 -0.076 0.000 1.127 101 M CB -0.121 32.437 32.600 -0.070 0.000 1.379 101 M HN 0.671 nan 8.290 nan 0.000 0.420 102 R N 0.938 121.352 120.500 -0.144 0.000 2.562 102 R HA 0.450 4.790 4.340 -0.000 0.000 0.298 102 R C -0.870 175.285 176.300 -0.241 0.000 0.961 102 R CA -0.529 55.463 56.100 -0.179 0.000 0.881 102 R CB 1.655 31.834 30.300 -0.202 0.000 1.159 102 R HN 0.050 nan 8.270 nan 0.000 0.450 103 K N 2.198 122.469 120.400 -0.214 0.000 2.502 103 K HA 0.351 4.671 4.320 -0.000 0.000 0.254 103 K C -0.963 175.490 176.600 -0.246 0.000 0.947 103 K CA -0.706 55.456 56.287 -0.208 0.000 0.834 103 K CB 2.497 34.953 32.500 -0.073 0.000 1.112 103 K HN 0.171 nan 8.250 nan 0.000 0.427 104 V N 2.434 122.102 119.914 -0.411 0.000 2.427 104 V HA 0.240 4.360 4.120 -0.000 0.000 0.286 104 V C -0.005 175.984 176.094 -0.175 0.000 1.034 104 V CA -0.528 61.563 62.300 -0.348 0.000 0.893 104 V CB 1.737 33.216 31.823 -0.573 0.000 0.982 104 V HN 0.717 nan 8.190 nan 0.000 0.452 105 T N 6.689 121.191 114.554 -0.087 0.000 2.733 105 T HA 0.516 4.866 4.350 -0.000 0.000 0.294 105 T C 0.099 174.769 174.700 -0.050 0.000 0.956 105 T CA -0.262 61.829 62.100 -0.015 0.000 0.987 105 T CB 0.419 69.286 68.868 -0.002 0.000 0.920 105 T HN 0.345 nan 8.240 nan 0.000 0.470 106 L N 5.650 126.838 121.223 -0.059 0.000 2.482 106 L HA 0.184 4.524 4.340 -0.000 0.000 0.273 106 L C -0.770 175.954 176.870 -0.243 0.000 1.228 106 L CA -1.491 53.237 54.840 -0.187 0.000 0.827 106 L CB 0.301 42.227 42.059 -0.222 0.000 1.099 106 L HN 0.439 nan 8.230 nan 0.000 0.494 107 P HA -0.033 nan 4.420 nan 0.000 0.245 107 P C -1.054 176.153 177.300 -0.155 0.000 1.212 107 P CA 0.826 63.770 63.100 -0.260 0.000 0.774 107 P CB 0.039 31.636 31.700 -0.172 0.000 0.999 108 Y N -2.514 117.914 120.300 0.213 0.000 2.655 108 Y HA 0.604 5.154 4.550 -0.000 0.000 0.336 108 Y C 0.331 176.394 175.900 0.272 0.000 1.154 108 Y CA -2.252 55.969 58.100 0.201 0.000 1.055 108 Y CB -0.112 38.457 38.460 0.183 0.000 1.295 108 Y HN -0.229 nan 8.280 nan 0.000 0.465 109 S N -0.717 115.208 115.700 0.375 0.000 2.686 109 S HA 0.553 5.023 4.470 -0.000 0.000 0.270 109 S C 0.900 175.362 174.600 -0.231 0.000 1.194 109 S CA -0.198 58.087 58.200 0.142 0.000 0.990 109 S CB 0.879 64.103 63.200 0.041 0.000 1.029 109 S HN 1.375 nan 8.310 nan 0.000 0.560 110 G N 0.098 108.336 108.800 -0.936 0.000 3.314 110 G HA2 0.124 4.084 3.960 -0.000 0.000 0.238 110 G HA3 0.124 4.084 3.960 -0.000 0.000 0.238 110 G C 0.226 174.703 174.900 -0.705 0.000 1.184 110 G CA -0.445 43.846 45.100 -1.349 0.000 0.806 110 G HN 0.923 nan 8.290 nan 0.000 0.536 111 N N -1.148 117.304 118.700 -0.413 0.000 2.513 111 N HA 0.088 4.828 4.740 -0.000 0.000 0.268 111 N C 0.797 176.186 175.510 -0.200 0.000 1.180 111 N CA -0.535 52.327 53.050 -0.313 0.000 0.948 111 N CB 0.710 39.118 38.487 -0.133 0.000 1.083 111 N HN 0.049 nan 8.380 nan 0.000 0.455 112 Y N 0.767 120.986 120.300 -0.135 0.000 2.193 112 Y HA -0.163 4.387 4.550 -0.000 0.000 0.285 112 Y C 1.919 177.773 175.900 -0.078 0.000 1.166 112 Y CA 1.155 59.191 58.100 -0.105 0.000 1.181 112 Y CB -0.237 38.178 38.460 -0.074 0.000 0.976 112 Y HN 0.650 nan 8.280 nan 0.000 0.520 113 E N -0.152 120.113 120.200 0.107 0.000 2.110 113 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 113 E C 2.249 178.867 176.600 0.030 0.000 0.988 113 E CA 0.807 57.242 56.400 0.059 0.000 0.804 113 E CB -0.157 29.573 29.700 0.050 0.000 0.745 113 E HN 0.386 nan 8.360 nan 0.000 0.458 114 R N 0.376 120.884 120.500 0.012 0.000 2.090 114 R HA 0.036 4.376 4.340 -0.000 0.000 0.228 114 R C 2.596 178.857 176.300 -0.065 0.000 1.110 114 R CA 0.495 56.601 56.100 0.009 0.000 0.973 114 R CB -0.767 29.561 30.300 0.045 0.000 0.869 114 R HN 0.250 nan 8.270 nan 0.000 0.440 115 L N 0.677 121.829 121.223 -0.117 0.000 2.156 115 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 115 L C 2.418 179.231 176.870 -0.096 0.000 1.095 115 L CA 1.199 55.916 54.840 -0.204 0.000 0.770 115 L CB -0.340 41.629 42.059 -0.150 0.000 0.914 115 L HN 0.175 nan 8.230 nan 0.000 0.439 116 Q N -0.813 118.971 119.800 -0.027 0.000 2.172 116 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 116 Q C 2.173 178.162 176.000 -0.018 0.000 0.964 116 Q CA 1.735 57.524 55.803 -0.024 0.000 0.855 116 Q CB -0.058 28.668 28.738 -0.019 0.000 0.918 116 Q HN 0.409 nan 8.270 nan 0.000 0.444 117 T N 0.661 115.211 114.554 -0.006 0.000 2.777 117 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 117 T C 1.873 176.584 174.700 0.018 0.000 1.040 117 T CA 1.188 63.295 62.100 0.012 0.000 1.141 117 T CB -0.215 68.671 68.868 0.029 0.000 0.868 117 T HN 0.378 nan 8.240 nan 0.000 0.444 118 A N 1.226 124.050 122.820 0.006 0.000 1.930 118 A HA 0.262 4.582 4.320 -0.000 0.000 0.217 118 A C 2.511 180.108 177.584 0.022 0.000 1.175 118 A CA 1.597 53.658 52.037 0.039 0.000 0.627 118 A CB -0.824 18.196 19.000 0.034 0.000 0.815 118 A HN 0.492 nan 8.150 nan 0.000 0.443 119 A N -1.727 121.082 122.820 -0.018 0.000 2.119 119 A HA 0.384 4.703 4.320 -0.000 0.000 0.216 119 A C 1.895 179.474 177.584 -0.008 0.000 1.152 119 A CA 1.298 53.326 52.037 -0.014 0.000 0.708 119 A CB -0.947 18.033 19.000 -0.033 0.000 0.805 119 A HN 1.891 nan 8.150 nan 0.000 0.460 120 G N -0.751 108.045 108.800 -0.005 0.000 2.198 120 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 120 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 120 G C -0.001 174.891 174.900 -0.014 0.000 1.025 120 G CA 0.800 45.898 45.100 -0.004 0.000 0.769 120 G HN 0.644 nan 8.290 nan 0.000 0.507 121 K N -0.522 119.864 120.400 -0.023 0.000 2.532 121 K HA 0.602 4.922 4.320 -0.000 0.000 0.265 121 K C 0.304 176.878 176.600 -0.045 0.000 0.948 121 K CA -0.939 55.328 56.287 -0.033 0.000 0.842 121 K CB 2.251 34.727 32.500 -0.039 0.000 1.392 121 K HN 0.396 nan 8.250 nan 0.000 0.436 122 I N -1.534 119.004 120.570 -0.053 0.000 2.677 122 I HA 0.342 4.512 4.170 -0.000 0.000 0.305 122 I C 1.078 177.135 176.117 -0.100 0.000 0.988 122 I CA -0.756 60.501 61.300 -0.071 0.000 1.260 122 I CB 1.214 39.177 38.000 -0.061 0.000 1.410 122 I HN 0.532 nan 8.210 nan 0.000 0.523 123 R N 1.869 122.282 120.500 -0.145 0.000 2.119 123 R HA -0.170 4.170 4.340 -0.000 0.000 0.246 123 R C 1.717 177.923 176.300 -0.156 0.000 1.146 123 R CA 2.237 58.225 56.100 -0.187 0.000 0.962 123 R CB -0.364 29.761 30.300 -0.292 0.000 0.863 123 R HN 0.740 nan 8.270 nan 0.000 0.442 124 E N -0.063 120.062 120.200 -0.124 0.000 2.331 124 E HA -0.160 4.190 4.350 -0.000 0.000 0.199 124 E C 0.689 177.230 176.600 -0.098 0.000 1.008 124 E CA 0.949 57.288 56.400 -0.103 0.000 0.843 124 E CB -0.084 29.574 29.700 -0.070 0.000 0.761 124 E HN 0.483 nan 8.360 nan 0.000 0.507 125 N N -0.126 118.519 118.700 -0.092 0.000 2.235 125 N HA 0.171 4.911 4.740 -0.000 0.000 0.209 125 N C -0.470 174.986 175.510 -0.090 0.000 1.122 125 N CA -0.186 52.817 53.050 -0.079 0.000 0.845 125 N CB 0.770 39.223 38.487 -0.057 0.000 1.004 125 N HN -0.026 nan 8.380 nan 0.000 0.499 126 I N 1.727 122.225 120.570 -0.118 0.000 2.330 126 I HA 0.317 4.487 4.170 -0.000 0.000 0.289 126 I C -2.346 173.668 176.117 -0.172 0.000 1.001 126 I CA -2.292 58.936 61.300 -0.121 0.000 1.193 126 I CB 1.488 39.422 38.000 -0.110 0.000 1.345 126 I HN -0.285 nan 8.210 nan 0.000 0.461 127 P HA 0.213 nan 4.420 nan 0.000 0.268 127 P C -0.750 176.405 177.300 -0.242 0.000 1.205 127 P CA 0.136 63.114 63.100 -0.202 0.000 0.771 127 P CB 0.646 32.280 31.700 -0.111 0.000 0.858 128 L N 1.489 122.466 121.223 -0.410 0.000 2.256 128 L HA 0.900 5.240 4.340 -0.000 0.000 0.261 128 L C 0.654 177.478 176.870 -0.076 0.000 1.022 128 L CA -0.699 53.947 54.840 -0.324 0.000 0.828 128 L CB 1.891 43.650 42.059 -0.501 0.000 1.374 128 L HN 0.651 nan 8.230 nan 0.000 0.436 129 G N -0.592 108.257 108.800 0.081 0.000 2.392 129 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.677 129 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.677 129 G C -0.104 174.794 174.900 -0.003 0.000 1.334 129 G CA -0.639 44.541 45.100 0.135 0.000 0.961 129 G HN 0.488 nan 8.290 nan 0.000 0.616 130 L N 0.122 121.327 121.223 -0.029 0.000 2.083 130 L HA -0.027 4.313 4.340 -0.000 0.000 0.209 130 L C -0.158 176.723 176.870 0.018 0.000 1.083 130 L CA 1.992 56.826 54.840 -0.009 0.000 0.752 130 L CB -1.103 40.986 42.059 0.052 0.000 0.899 130 L HN 0.390 nan 8.230 nan 0.000 0.433 131 P HA -0.090 nan 4.420 nan 0.000 0.221 131 P C 1.402 178.707 177.300 0.008 0.000 1.150 131 P CA 1.357 64.517 63.100 0.100 0.000 0.800 131 P CB 0.084 31.870 31.700 0.144 0.000 0.787 132 A N -0.611 122.206 122.820 -0.004 0.000 1.968 132 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 132 A C 2.019 179.572 177.584 -0.052 0.000 1.169 132 A CA 1.048 53.066 52.037 -0.031 0.000 0.638 132 A CB -1.495 17.477 19.000 -0.046 0.000 0.812 132 A HN 0.155 nan 8.150 nan 0.000 0.446 133 L N 0.547 121.739 121.223 -0.052 0.000 2.093 133 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 133 L C 1.871 178.673 176.870 -0.114 0.000 1.085 133 L CA 2.685 57.496 54.840 -0.048 0.000 0.755 133 L CB -0.638 41.428 42.059 0.011 0.000 0.904 133 L HN 0.536 nan 8.230 nan 0.000 0.435 134 D N -1.234 119.042 120.400 -0.207 0.000 2.104 134 D HA -0.209 4.431 4.640 -0.000 0.000 0.194 134 D C 1.972 178.153 176.300 -0.198 0.000 0.994 134 D CA 1.751 55.534 54.000 -0.361 0.000 0.830 134 D CB -0.049 40.326 40.800 -0.708 0.000 0.959 134 D HN 0.365 nan 8.370 nan 0.000 0.452 135 S N -0.478 115.154 115.700 -0.114 0.000 2.399 135 S HA -0.070 4.400 4.470 -0.000 0.000 0.231 135 S C 2.063 176.631 174.600 -0.052 0.000 1.022 135 S CA 0.893 59.060 58.200 -0.055 0.000 0.983 135 S CB -0.394 62.789 63.200 -0.027 0.000 0.803 135 S HN 0.504 nan 8.310 nan 0.000 0.480 136 A N 1.266 124.045 122.820 -0.068 0.000 1.930 136 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 136 A C 2.021 179.547 177.584 -0.095 0.000 1.175 136 A CA 0.967 52.961 52.037 -0.071 0.000 0.627 136 A CB -0.592 18.369 19.000 -0.065 0.000 0.815 136 A HN 0.477 nan 8.150 nan 0.000 0.443 137 I N -0.475 120.031 120.570 -0.107 0.000 2.179 137 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 137 I C 2.608 178.690 176.117 -0.059 0.000 1.088 137 I CA 1.729 62.958 61.300 -0.117 0.000 1.357 137 I CB -0.572 37.341 38.000 -0.146 0.000 1.051 137 I HN 0.237 nan 8.210 nan 0.000 0.409 138 T N -0.052 114.483 114.554 -0.031 0.000 2.684 138 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 138 T C 1.918 176.736 174.700 0.197 0.000 1.036 138 T CA 2.148 64.308 62.100 0.100 0.000 1.148 138 T CB -0.462 68.464 68.868 0.096 0.000 0.863 138 T HN 0.362 nan 8.240 nan 0.000 0.436 139 T N 2.349 116.956 114.554 0.087 0.000 2.720 139 T HA 0.007 4.357 4.350 -0.000 0.000 0.268 139 T C 1.936 176.667 174.700 0.051 0.000 1.037 139 T CA 0.969 63.111 62.100 0.069 0.000 1.144 139 T CB -0.408 68.461 68.868 0.002 0.000 0.864 139 T HN 0.265 nan 8.240 nan 0.000 0.444 140 L N -0.566 120.637 121.223 -0.032 0.000 2.179 140 L HA 0.119 4.459 4.340 -0.000 0.000 0.208 140 L C 2.187 179.075 176.870 0.029 0.000 1.096 140 L CA 0.739 55.512 54.840 -0.112 0.000 0.779 140 L CB -0.440 41.282 42.059 -0.561 0.000 0.922 140 L HN 0.194 nan 8.230 nan 0.000 0.443 141 F N 0.051 119.914 119.950 -0.145 0.000 2.186 141 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 141 F C 0.948 176.542 175.800 -0.344 0.000 1.090 141 F CA 1.139 58.989 58.000 -0.250 0.000 1.307 141 F CB 0.078 38.834 39.000 -0.406 0.000 1.019 141 F HN -0.034 nan 8.300 nan 0.000 0.489 142 Y N -0.039 120.385 120.300 0.206 0.000 2.783 142 Y HA 0.152 4.702 4.550 -0.000 0.000 0.382 142 Y C -0.479 175.468 175.900 0.079 0.000 1.076 142 Y CA -1.433 56.738 58.100 0.117 0.000 1.530 142 Y CB -1.350 37.192 38.460 0.137 0.000 1.546 142 Y HN -0.008 nan 8.280 nan 0.000 0.537 143 Y N 2.300 122.611 120.300 0.018 0.000 2.944 143 Y HA -0.140 4.410 4.550 -0.000 0.000 0.340 143 Y C 0.040 175.967 175.900 0.046 0.000 1.275 143 Y CA 0.505 58.588 58.100 -0.028 0.000 1.590 143 Y CB 0.190 38.534 38.460 -0.195 0.000 1.218 143 Y HN 0.553 nan 8.280 nan 0.000 0.576 144 N N 4.094 122.369 118.700 -0.709 0.000 2.425 144 N HA 0.454 5.194 4.740 -0.000 0.000 0.289 144 N C 0.148 175.246 175.510 -0.688 0.000 1.074 144 N CA 0.135 52.865 53.050 -0.533 0.000 0.905 144 N CB 1.411 39.781 38.487 -0.195 0.000 1.586 144 N HN 0.742 nan 8.380 nan 0.000 0.490 145 A N 3.038 125.541 122.820 -0.528 0.000 1.958 145 A HA -0.251 4.069 4.320 -0.000 0.000 0.221 145 A C 1.549 179.073 177.584 -0.099 0.000 1.178 145 A CA 1.806 53.702 52.037 -0.235 0.000 0.642 145 A CB -0.775 18.211 19.000 -0.023 0.000 0.816 145 A HN 0.905 nan 8.150 nan 0.000 0.453 146 N N -0.386 118.256 118.700 -0.097 0.000 2.244 146 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 146 N C 1.571 177.058 175.510 -0.039 0.000 1.016 146 N CA 1.393 54.417 53.050 -0.042 0.000 0.866 146 N CB -0.052 38.412 38.487 -0.038 0.000 0.980 146 N HN 0.672 nan 8.380 nan 0.000 0.430 147 S N -0.944 114.709 115.700 -0.078 0.000 2.540 147 S HA 0.375 4.845 4.470 -0.000 0.000 0.222 147 S C 1.698 176.274 174.600 -0.039 0.000 1.008 147 S CA -0.150 58.019 58.200 -0.053 0.000 0.939 147 S CB 0.544 63.710 63.200 -0.056 0.000 0.865 147 S HN 0.247 nan 8.310 nan 0.000 0.499 148 A N 2.281 125.071 122.820 -0.049 0.000 1.902 148 A HA 0.339 4.659 4.320 -0.000 0.000 0.217 148 A C 2.454 180.108 177.584 0.118 0.000 1.181 148 A CA 1.570 53.635 52.037 0.046 0.000 0.623 148 A CB -1.390 17.687 19.000 0.128 0.000 0.818 148 A HN 0.821 nan 8.150 nan 0.000 0.443 149 A N -0.813 122.079 122.820 0.120 0.000 1.908 149 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 149 A C 2.493 180.066 177.584 -0.019 0.000 1.181 149 A CA 2.240 54.266 52.037 -0.019 0.000 0.627 149 A CB -1.001 17.905 19.000 -0.156 0.000 0.818 149 A HN 0.541 nan 8.150 nan 0.000 0.445 150 S N -0.603 115.090 115.700 -0.012 0.000 2.368 150 S HA -0.031 4.438 4.470 -0.000 0.000 0.225 150 S C 2.176 176.770 174.600 -0.012 0.000 1.030 150 S CA 1.528 59.717 58.200 -0.018 0.000 0.999 150 S CB -0.461 62.724 63.200 -0.025 0.000 0.844 150 S HN 0.814 nan 8.310 nan 0.000 0.459 151 A N 1.150 123.963 122.820 -0.010 0.000 1.933 151 A HA 0.073 4.393 4.320 -0.000 0.000 0.218 151 A C 2.154 179.732 177.584 -0.010 0.000 1.175 151 A CA 1.227 53.250 52.037 -0.024 0.000 0.628 151 A CB -0.694 18.279 19.000 -0.044 0.000 0.814 151 A HN 0.570 nan 8.150 nan 0.000 0.444 152 L N -1.198 120.042 121.223 0.029 0.000 2.141 152 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 152 L C 2.777 179.710 176.870 0.105 0.000 1.094 152 L CA 1.206 56.099 54.840 0.087 0.000 0.763 152 L CB -0.385 41.800 42.059 0.208 0.000 0.908 152 L HN 0.423 nan 8.230 nan 0.000 0.437 153 M N -1.340 118.309 119.600 0.082 0.000 2.254 153 M HA -0.150 4.329 4.480 -0.000 0.000 0.265 153 M C 2.249 178.596 176.300 0.078 0.000 1.066 153 M CA 1.104 56.477 55.300 0.122 0.000 1.123 153 M CB -0.167 32.486 32.600 0.088 0.000 1.388 153 M HN 0.085 nan 8.290 nan 0.000 0.425 154 V N 0.566 120.495 119.914 0.024 0.000 2.358 154 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 154 V C 2.302 178.416 176.094 0.034 0.000 1.047 154 V CA 1.456 63.757 62.300 0.002 0.000 1.035 154 V CB -0.617 31.189 31.823 -0.027 0.000 0.658 154 V HN 0.391 nan 8.190 nan 0.000 0.452 155 L N 0.005 121.250 121.223 0.035 0.000 2.017 155 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 155 L C 2.171 179.095 176.870 0.091 0.000 1.073 155 L CA 1.940 56.811 54.840 0.051 0.000 0.745 155 L CB -0.507 41.558 42.059 0.011 0.000 0.894 155 L HN 0.220 nan 8.230 nan 0.000 0.432 156 I N -0.850 119.781 120.570 0.101 0.000 2.226 156 I HA -0.339 3.830 4.170 -0.000 0.000 0.245 156 I C 2.520 178.700 176.117 0.105 0.000 1.100 156 I CA 1.478 62.833 61.300 0.091 0.000 1.374 156 I CB -0.349 37.684 38.000 0.055 0.000 1.057 156 I HN 0.418 nan 8.210 nan 0.000 0.413 157 Q N 0.016 119.893 119.800 0.128 0.000 2.119 157 Q HA -0.123 4.217 4.340 -0.000 0.000 0.201 157 Q C 2.236 178.306 176.000 0.116 0.000 0.972 157 Q CA 1.582 57.455 55.803 0.116 0.000 0.847 157 Q CB -0.042 28.736 28.738 0.067 0.000 0.903 157 Q HN 0.417 nan 8.270 nan 0.000 0.433 158 S N -0.147 115.630 115.700 0.129 0.000 2.561 158 S HA -0.059 4.411 4.470 -0.000 0.000 0.225 158 S C 1.653 176.411 174.600 0.263 0.000 0.977 158 S CA 1.258 59.583 58.200 0.207 0.000 0.926 158 S CB 0.012 63.317 63.200 0.174 0.000 0.769 158 S HN 0.571 nan 8.310 nan 0.000 0.533 159 T N -1.746 112.907 114.554 0.164 0.000 3.393 159 T HA 0.179 4.529 4.350 -0.000 0.000 0.231 159 T C 1.865 176.567 174.700 0.002 0.000 0.983 159 T CA 0.473 62.645 62.100 0.120 0.000 1.272 159 T CB -0.636 68.338 68.868 0.177 0.000 1.214 159 T HN 0.110 nan 8.240 nan 0.000 0.368 160 S N 2.032 117.734 115.700 0.004 0.000 2.359 160 S HA -0.122 4.348 4.470 -0.000 0.000 0.223 160 S C 2.079 176.599 174.600 -0.134 0.000 1.039 160 S CA 1.560 59.715 58.200 -0.075 0.000 1.042 160 S CB -0.495 62.665 63.200 -0.067 0.000 0.915 160 S HN 0.514 nan 8.310 nan 0.000 0.439 161 E N 1.493 121.671 120.200 -0.037 0.000 2.107 161 E HA 0.041 4.391 4.350 -0.000 0.000 0.191 161 E C 2.391 179.021 176.600 0.051 0.000 0.982 161 E CA 0.960 57.368 56.400 0.013 0.000 0.809 161 E CB -0.548 29.222 29.700 0.117 0.000 0.756 161 E HN 0.498 nan 8.360 nan 0.000 0.459 162 A N 1.780 124.628 122.820 0.047 0.000 1.902 162 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 162 A C 2.438 179.981 177.584 -0.069 0.000 1.181 162 A CA 2.012 54.075 52.037 0.044 0.000 0.623 162 A CB -0.543 18.508 19.000 0.086 0.000 0.818 162 A HN 0.264 nan 8.150 nan 0.000 0.443 163 A N -0.226 122.503 122.820 -0.153 0.000 1.930 163 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 163 A C 2.207 179.670 177.584 -0.200 0.000 1.175 163 A CA 1.472 53.385 52.037 -0.207 0.000 0.627 163 A CB -0.394 18.471 19.000 -0.224 0.000 0.815 163 A HN 0.552 nan 8.150 nan 0.000 0.443 164 R N -2.511 117.815 120.500 -0.289 0.000 2.189 164 R HA 0.031 4.371 4.340 -0.000 0.000 0.218 164 R C -0.672 175.331 176.300 -0.495 0.000 1.074 164 R CA 0.680 56.477 56.100 -0.505 0.000 0.991 164 R CB -0.046 29.633 30.300 -1.035 0.000 0.883 164 R HN 0.561 nan 8.270 nan 0.000 0.457 165 Y N -0.368 119.916 120.300 -0.028 0.000 2.354 165 Y HA 0.237 4.787 4.550 -0.000 0.000 0.330 165 Y C 0.486 176.431 175.900 0.075 0.000 1.011 165 Y CA -1.187 56.951 58.100 0.064 0.000 1.099 165 Y CB 1.620 40.150 38.460 0.116 0.000 1.179 165 Y HN -0.359 nan 8.280 nan 0.000 0.442 166 K N 1.714 122.259 120.400 0.242 0.000 2.113 166 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 166 K C 1.755 178.473 176.600 0.197 0.000 1.047 166 K CA 1.520 57.907 56.287 0.167 0.000 0.928 166 K CB -0.223 32.365 32.500 0.146 0.000 0.716 166 K HN 0.705 nan 8.250 nan 0.000 0.446 167 F N 1.863 121.885 119.950 0.120 0.000 2.102 167 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 167 F C 2.082 177.930 175.800 0.079 0.000 1.105 167 F CA 1.172 59.215 58.000 0.072 0.000 1.239 167 F CB -0.240 38.782 39.000 0.036 0.000 0.991 167 F HN -0.120 nan 8.300 nan 0.000 0.474 168 I N 0.128 120.770 120.570 0.120 0.000 2.252 168 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 168 I C 2.510 178.654 176.117 0.045 0.000 1.102 168 I CA 1.670 62.992 61.300 0.036 0.000 1.385 168 I CB -0.722 37.376 38.000 0.163 0.000 1.064 168 I HN 0.268 nan 8.210 nan 0.000 0.414 169 E N 1.315 121.572 120.200 0.095 0.000 2.058 169 E HA -0.302 4.048 4.350 -0.000 0.000 0.194 169 E C 2.115 178.800 176.600 0.141 0.000 0.997 169 E CA 1.617 58.108 56.400 0.152 0.000 0.801 169 E CB -0.068 29.650 29.700 0.030 0.000 0.746 169 E HN 0.564 nan 8.360 nan 0.000 0.450 170 Q N -0.444 119.356 119.800 0.001 0.000 2.079 170 Q HA -0.164 4.176 4.340 -0.000 0.000 0.200 170 Q C 2.397 178.287 176.000 -0.185 0.000 0.974 170 Q CA 1.258 57.023 55.803 -0.062 0.000 0.840 170 Q CB -0.018 28.677 28.738 -0.072 0.000 0.898 170 Q HN 0.312 nan 8.270 nan 0.000 0.430 171 Q N 0.327 119.915 119.800 -0.352 0.000 2.119 171 Q HA -0.070 4.270 4.340 -0.000 0.000 0.201 171 Q C 2.106 177.874 176.000 -0.387 0.000 0.972 171 Q CA 1.055 56.560 55.803 -0.498 0.000 0.847 171 Q CB -0.035 28.322 28.738 -0.636 0.000 0.903 171 Q HN 0.479 nan 8.270 nan 0.000 0.433 172 I N -0.039 120.481 120.570 -0.084 0.000 2.286 172 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 172 I C 2.225 178.202 176.117 -0.233 0.000 1.104 172 I CA 1.143 62.438 61.300 -0.008 0.000 1.397 172 I CB -0.518 37.482 38.000 -0.000 0.000 1.072 172 I HN 0.189 nan 8.210 nan 0.000 0.417 173 G N 1.745 110.419 108.800 -0.210 0.000 2.443 173 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 173 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 173 G C 1.598 176.451 174.900 -0.079 0.000 1.131 173 G CA 0.562 45.566 45.100 -0.161 0.000 0.775 173 G HN 0.499 nan 8.290 nan 0.000 0.547 174 K N -0.221 120.110 120.400 -0.115 0.000 2.366 174 K HA 0.131 4.451 4.320 -0.000 0.000 0.198 174 K C 0.701 177.238 176.600 -0.106 0.000 1.044 174 K CA 0.030 56.254 56.287 -0.105 0.000 0.973 174 K CB 0.177 32.591 32.500 -0.144 0.000 0.767 174 K HN -0.059 nan 8.250 nan 0.000 0.475 175 R N 1.589 122.016 120.500 -0.121 0.000 2.593 175 R HA 0.143 4.483 4.340 -0.000 0.000 0.282 175 R C 0.604 176.900 176.300 -0.007 0.000 1.300 175 R CA -0.140 55.929 56.100 -0.052 0.000 1.221 175 R CB 0.673 30.985 30.300 0.020 0.000 1.157 175 R HN -0.005 nan 8.270 nan 0.000 0.555 176 V N 0.608 120.526 119.914 0.007 0.000 2.446 176 V HA -0.071 4.049 4.120 -0.000 0.000 0.244 176 V C 0.697 176.828 176.094 0.061 0.000 1.039 176 V CA 1.459 63.784 62.300 0.043 0.000 1.045 176 V CB 0.049 31.896 31.823 0.041 0.000 0.681 176 V HN 0.576 nan 8.190 nan 0.000 0.459 177 D N -0.641 119.779 120.400 0.034 0.000 2.479 177 D HA 0.262 4.902 4.640 -0.000 0.000 0.218 177 D C 0.382 176.702 176.300 0.032 0.000 1.177 177 D CA 0.157 54.174 54.000 0.028 0.000 0.830 177 D CB 0.875 41.672 40.800 -0.004 0.000 1.014 177 D HN 0.424 nan 8.370 nan 0.000 0.503 178 K N -0.152 120.273 120.400 0.042 0.000 2.439 178 K HA 0.546 4.866 4.320 -0.000 0.000 0.260 178 K C -0.347 176.303 176.600 0.084 0.000 1.032 178 K CA -0.684 55.632 56.287 0.049 0.000 0.882 178 K CB 2.328 34.848 32.500 0.034 0.000 1.420 178 K HN -0.097 nan 8.250 nan 0.000 0.455 179 T N -1.448 113.166 114.554 0.099 0.000 2.916 179 T HA 0.779 5.128 4.350 -0.000 0.000 0.292 179 T C -0.699 174.135 174.700 0.223 0.000 1.064 179 T CA -0.893 61.294 62.100 0.146 0.000 1.011 179 T CB 0.866 69.766 68.868 0.053 0.000 1.152 179 T HN 0.574 nan 8.240 nan 0.000 0.510 180 F N -0.529 119.401 119.950 -0.034 0.000 2.662 180 F HA 0.791 5.318 4.527 -0.000 0.000 0.312 180 F C -2.301 173.479 175.800 -0.033 0.000 1.113 180 F CA -1.757 56.223 58.000 -0.032 0.000 0.951 180 F CB 0.972 39.949 39.000 -0.039 0.000 1.344 180 F HN 0.458 nan 8.300 nan 0.000 0.462 181 L N 3.931 125.066 121.223 -0.147 0.000 2.289 181 L HA 0.538 4.878 4.340 -0.000 0.000 0.285 181 L C -2.142 174.586 176.870 -0.238 0.000 1.049 181 L CA -2.828 51.856 54.840 -0.259 0.000 0.804 181 L CB 0.624 42.630 42.059 -0.087 0.000 1.195 181 L HN 0.471 nan 8.230 nan 0.000 0.428 182 P HA 0.127 nan 4.420 nan 0.000 0.271 182 P C -0.406 176.915 177.300 0.035 0.000 1.216 182 P CA -0.326 62.711 63.100 -0.105 0.000 0.776 182 P CB 0.790 32.387 31.700 -0.171 0.000 0.881 183 S N 2.495 118.283 115.700 0.147 0.000 2.634 183 S HA 0.172 4.641 4.470 -0.000 0.000 0.261 183 S C 1.576 176.213 174.600 0.061 0.000 1.271 183 S CA -0.687 57.579 58.200 0.110 0.000 0.985 183 S CB 0.061 63.357 63.200 0.160 0.000 0.968 183 S HN 0.377 nan 8.310 nan 0.000 0.568 184 L N 0.653 121.896 121.223 0.033 0.000 2.191 184 L HA -0.069 4.271 4.340 -0.000 0.000 0.212 184 L C 2.976 179.847 176.870 0.002 0.000 1.103 184 L CA 1.322 56.165 54.840 0.005 0.000 0.769 184 L CB -1.048 41.009 42.059 -0.003 0.000 0.908 184 L HN 0.940 nan 8.230 nan 0.000 0.438 185 A N 0.493 123.323 122.820 0.016 0.000 1.908 185 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 185 A C 2.210 179.794 177.584 -0.000 0.000 1.181 185 A CA 1.576 53.593 52.037 -0.033 0.000 0.627 185 A CB -0.585 18.354 19.000 -0.101 0.000 0.818 185 A HN 0.351 nan 8.150 nan 0.000 0.445 186 I N -0.076 120.566 120.570 0.119 0.000 2.179 186 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 186 I C 2.224 178.337 176.117 -0.008 0.000 1.088 186 I CA 0.934 62.298 61.300 0.106 0.000 1.357 186 I CB -0.358 37.733 38.000 0.152 0.000 1.051 186 I HN 0.245 nan 8.210 nan 0.000 0.409 187 I N 0.344 120.898 120.570 -0.025 0.000 2.194 187 I HA -0.328 3.842 4.170 -0.000 0.000 0.246 187 I C 2.794 178.887 176.117 -0.039 0.000 1.093 187 I CA 1.603 62.864 61.300 -0.065 0.000 1.355 187 I CB -1.328 36.632 38.000 -0.066 0.000 1.046 187 I HN 0.237 nan 8.210 nan 0.000 0.413 188 S N 0.629 116.308 115.700 -0.034 0.000 2.356 188 S HA -0.110 4.360 4.470 -0.000 0.000 0.223 188 S C 2.150 176.732 174.600 -0.030 0.000 1.032 188 S CA 1.054 59.241 58.200 -0.023 0.000 1.005 188 S CB -0.199 62.980 63.200 -0.034 0.000 0.867 188 S HN 0.356 nan 8.310 nan 0.000 0.449 189 L N 1.082 122.225 121.223 -0.134 0.000 2.042 189 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 189 L C 2.638 179.484 176.870 -0.039 0.000 1.076 189 L CA 1.686 56.332 54.840 -0.324 0.000 0.749 189 L CB -0.651 40.884 42.059 -0.872 0.000 0.893 189 L HN 0.395 nan 8.230 nan 0.000 0.432 190 E N -0.004 120.216 120.200 0.032 0.000 2.077 190 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 190 E C 1.908 178.670 176.600 0.269 0.000 0.989 190 E CA 1.230 57.755 56.400 0.209 0.000 0.800 190 E CB -0.181 29.599 29.700 0.134 0.000 0.746 190 E HN 0.467 nan 8.360 nan 0.000 0.452 191 N N 0.297 119.098 118.700 0.168 0.000 2.244 191 N HA -0.053 4.687 4.740 -0.000 0.000 0.183 191 N C 1.334 176.964 175.510 0.200 0.000 1.016 191 N CA 0.847 54.000 53.050 0.171 0.000 0.866 191 N CB 0.025 38.569 38.487 0.095 0.000 0.980 191 N HN -0.042 nan 8.380 nan 0.000 0.430 192 S N -0.598 115.233 115.700 0.218 0.000 2.556 192 S HA 0.037 4.507 4.470 -0.000 0.000 0.216 192 S C 1.147 175.940 174.600 0.320 0.000 0.970 192 S CA -0.632 57.699 58.200 0.218 0.000 0.912 192 S CB 0.111 63.409 63.200 0.162 0.000 0.790 192 S HN 0.447 nan 8.310 nan 0.000 0.504 193 W N 2.701 124.142 121.300 0.234 0.000 2.335 193 W HA -0.181 4.479 4.660 -0.000 0.000 0.311 193 W C 2.525 179.099 176.519 0.092 0.000 1.213 193 W CA 1.467 58.942 57.345 0.217 0.000 1.274 193 W CB -0.755 28.832 29.460 0.213 0.000 1.148 193 W HN 0.289 nan 8.180 nan 0.000 0.498 194 S N -0.189 115.534 115.700 0.038 0.000 2.356 194 S HA -0.159 4.311 4.470 -0.000 0.000 0.223 194 S C 2.053 176.538 174.600 -0.191 0.000 1.032 194 S CA 2.027 60.103 58.200 -0.207 0.000 1.005 194 S CB -0.900 62.276 63.200 -0.040 0.000 0.867 194 S HN 0.294 nan 8.310 nan 0.000 0.449 195 A N 1.388 124.164 122.820 -0.073 0.000 1.902 195 A HA 0.062 4.381 4.320 -0.000 0.000 0.217 195 A C 2.239 179.722 177.584 -0.169 0.000 1.181 195 A CA 1.392 53.371 52.037 -0.096 0.000 0.623 195 A CB -0.830 18.154 19.000 -0.026 0.000 0.818 195 A HN 0.569 nan 8.150 nan 0.000 0.443 196 L N -0.492 120.666 121.223 -0.107 0.000 2.017 196 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 196 L C 2.903 179.621 176.870 -0.253 0.000 1.073 196 L CA 1.542 56.299 54.840 -0.139 0.000 0.745 196 L CB -0.477 41.629 42.059 0.078 0.000 0.894 196 L HN 0.339 nan 8.230 nan 0.000 0.432 197 S N -0.435 115.077 115.700 -0.314 0.000 2.370 197 S HA -0.258 4.212 4.470 -0.000 0.000 0.226 197 S C 1.953 176.376 174.600 -0.295 0.000 1.033 197 S CA 1.591 59.571 58.200 -0.366 0.000 1.011 197 S CB -0.196 62.621 63.200 -0.638 0.000 0.852 197 S HN 0.319 nan 8.310 nan 0.000 0.457 198 K N 0.706 120.930 120.400 -0.293 0.000 2.026 198 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 198 K C 2.182 178.621 176.600 -0.268 0.000 1.048 198 K CA 1.175 57.318 56.287 -0.240 0.000 0.929 198 K CB -0.081 32.299 32.500 -0.200 0.000 0.713 198 K HN 0.169 nan 8.250 nan 0.000 0.439 199 Q N 0.499 120.045 119.800 -0.422 0.000 2.167 199 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 199 Q C 2.141 177.795 176.000 -0.577 0.000 0.970 199 Q CA 1.122 56.530 55.803 -0.658 0.000 0.855 199 Q CB -0.094 27.810 28.738 -1.390 0.000 0.911 199 Q HN 0.458 nan 8.270 nan 0.000 0.438 200 I N 0.522 120.836 120.570 -0.427 0.000 2.315 200 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 200 I C 2.308 178.454 176.117 0.049 0.000 1.117 200 I CA 1.043 62.286 61.300 -0.094 0.000 1.404 200 I CB -0.135 37.858 38.000 -0.011 0.000 1.071 200 I HN 0.224 nan 8.210 nan 0.000 0.419 201 Q N 0.534 120.309 119.800 -0.043 0.000 2.079 201 Q HA -0.146 4.194 4.340 -0.000 0.000 0.200 201 Q C 2.349 178.351 176.000 0.003 0.000 0.974 201 Q CA 1.420 57.216 55.803 -0.012 0.000 0.840 201 Q CB -0.024 28.674 28.738 -0.067 0.000 0.898 201 Q HN 0.507 nan 8.270 nan 0.000 0.430 202 I N 0.490 121.038 120.570 -0.037 0.000 2.286 202 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 202 I C 2.311 178.465 176.117 0.062 0.000 1.115 202 I CA 0.908 62.205 61.300 -0.007 0.000 1.392 202 I CB -0.299 37.679 38.000 -0.036 0.000 1.065 202 I HN 0.177 nan 8.210 nan 0.000 0.418 203 A N 0.543 123.432 122.820 0.114 0.000 1.972 203 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 203 A C 2.453 180.183 177.584 0.244 0.000 1.169 203 A CA 2.026 54.187 52.037 0.208 0.000 0.635 203 A CB -0.828 18.342 19.000 0.283 0.000 0.810 203 A HN 0.537 nan 8.150 nan 0.000 0.446 204 S N -0.508 115.346 115.700 0.258 0.000 2.469 204 S HA -0.116 4.354 4.470 -0.000 0.000 0.238 204 S C 1.510 176.154 174.600 0.074 0.000 0.998 204 S CA 1.770 60.071 58.200 0.168 0.000 0.957 204 S CB -0.915 62.294 63.200 0.015 0.000 0.764 204 S HN 0.862 nan 8.310 nan 0.000 0.514 205 T N -2.105 112.489 114.554 0.067 0.000 3.129 205 T HA 0.340 4.690 4.350 -0.000 0.000 0.267 205 T C 0.332 175.059 174.700 0.046 0.000 1.018 205 T CA -0.183 61.939 62.100 0.037 0.000 0.903 205 T CB -0.335 68.543 68.868 0.017 0.000 1.067 205 T HN 0.359 nan 8.240 nan 0.000 0.549 206 N N 1.482 120.225 118.700 0.072 0.000 2.598 206 N HA 0.170 4.909 4.740 -0.000 0.000 0.295 206 N C -0.646 174.909 175.510 0.075 0.000 1.729 206 N CA -0.335 52.755 53.050 0.066 0.000 0.877 206 N CB -0.716 37.812 38.487 0.069 0.000 1.405 206 N HN 0.323 nan 8.380 nan 0.000 0.491 207 N N 0.112 118.859 118.700 0.078 0.000 2.725 207 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 207 N C 0.817 176.380 175.510 0.088 0.000 1.103 207 N CA 1.250 54.345 53.050 0.075 0.000 0.707 207 N CB -1.397 37.117 38.487 0.046 0.000 1.043 207 N HN 0.591 nan 8.380 nan 0.000 0.553 208 G N -1.823 107.060 108.800 0.139 0.000 2.179 208 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.260 208 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.260 208 G C -0.175 174.755 174.900 0.051 0.000 0.977 208 G CA 0.523 45.683 45.100 0.100 0.000 0.641 208 G HN 0.534 nan 8.290 nan 0.000 0.533 209 Q N -0.331 119.517 119.800 0.080 0.000 2.241 209 Q HA 0.611 4.951 4.340 -0.000 0.000 0.254 209 Q C 0.200 176.340 176.000 0.233 0.000 0.917 209 Q CA -0.658 55.186 55.803 0.068 0.000 0.919 209 Q CB 1.158 29.916 28.738 0.034 0.000 1.237 209 Q HN 0.371 nan 8.270 nan 0.000 0.434 210 F N 0.778 120.715 119.950 -0.022 0.000 2.444 210 F HA -0.024 4.503 4.527 -0.000 0.000 0.331 210 F C 1.711 177.505 175.800 -0.010 0.000 1.167 210 F CA -0.178 57.812 58.000 -0.016 0.000 1.262 210 F CB 0.787 39.775 39.000 -0.020 0.000 1.196 210 F HN 0.750 nan 8.300 nan 0.000 0.583 211 E N 0.559 120.860 120.200 0.168 0.000 2.140 211 E HA -0.011 4.339 4.350 -0.000 0.000 0.191 211 E C -0.277 176.375 176.600 0.087 0.000 0.973 211 E CA 0.499 56.951 56.400 0.087 0.000 0.829 211 E CB 0.430 30.150 29.700 0.032 0.000 0.781 211 E HN 0.460 nan 8.360 nan 0.000 0.466 212 S N 1.231 116.991 115.700 0.100 0.000 2.536 212 S HA 0.451 4.921 4.470 -0.000 0.000 0.287 212 S C -2.677 172.029 174.600 0.177 0.000 1.101 212 S CA -1.343 56.912 58.200 0.092 0.000 0.950 212 S CB 1.989 65.212 63.200 0.037 0.000 1.056 212 S HN 0.038 nan 8.310 nan 0.000 0.481 213 P HA 0.388 nan 4.420 nan 0.000 0.274 213 P C -1.228 176.184 177.300 0.186 0.000 1.246 213 P CA -0.531 62.692 63.100 0.204 0.000 0.795 213 P CB 0.493 32.250 31.700 0.095 0.000 1.006 214 V N 1.683 121.733 119.914 0.226 0.000 2.487 214 V HA 0.246 4.366 4.120 -0.000 0.000 0.298 214 V C -0.123 176.037 176.094 0.110 0.000 1.028 214 V CA -0.726 61.667 62.300 0.156 0.000 0.860 214 V CB 2.132 34.070 31.823 0.192 0.000 0.991 214 V HN 0.200 nan 8.190 nan 0.000 0.427 215 V N 6.663 126.619 119.914 0.070 0.000 2.383 215 V HA 0.483 4.603 4.120 -0.000 0.000 0.275 215 V C 0.024 176.140 176.094 0.037 0.000 1.036 215 V CA -0.183 62.144 62.300 0.044 0.000 0.889 215 V CB 1.210 33.051 31.823 0.030 0.000 0.985 215 V HN 0.608 nan 8.190 nan 0.000 0.459 216 L N 4.842 126.077 121.223 0.020 0.000 2.286 216 L HA 0.662 5.002 4.340 -0.000 0.000 0.265 216 L C -0.893 175.964 176.870 -0.022 0.000 1.012 216 L CA -1.008 53.832 54.840 -0.000 0.000 0.818 216 L CB 2.177 44.230 42.059 -0.009 0.000 1.337 216 L HN 0.337 nan 8.230 nan 0.000 0.438 217 I N 1.695 122.241 120.570 -0.040 0.000 2.378 217 I HA 0.232 4.401 4.170 -0.000 0.000 0.291 217 I C -0.120 175.952 176.117 -0.074 0.000 0.992 217 I CA -0.595 60.678 61.300 -0.044 0.000 1.154 217 I CB 1.071 39.051 38.000 -0.033 0.000 1.315 217 I HN 0.645 nan 8.210 nan 0.000 0.448 218 N N 5.344 124.003 118.700 -0.069 0.000 2.443 218 N HA 0.272 5.012 4.740 -0.000 0.000 0.294 218 N C 0.937 176.396 175.510 -0.084 0.000 1.289 218 N CA -0.138 52.855 53.050 -0.095 0.000 0.966 218 N CB 0.236 38.678 38.487 -0.075 0.000 1.122 218 N HN 0.511 nan 8.380 nan 0.000 0.569 219 A N -1.406 121.362 122.820 -0.086 0.000 2.070 219 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 219 A C 1.420 178.993 177.584 -0.017 0.000 1.159 219 A CA 1.274 53.283 52.037 -0.047 0.000 0.656 219 A CB -0.657 18.320 19.000 -0.039 0.000 0.800 219 A HN 0.681 nan 8.150 nan 0.000 0.453 220 Q N -0.221 119.565 119.800 -0.023 0.000 2.204 220 Q HA 0.166 4.505 4.340 -0.000 0.000 0.209 220 Q C -0.142 175.852 176.000 -0.011 0.000 0.861 220 Q CA 0.028 55.824 55.803 -0.012 0.000 0.971 220 Q CB 0.212 28.942 28.738 -0.014 0.000 1.095 220 Q HN 0.602 nan 8.270 nan 0.000 0.486 221 N N 0.381 119.072 118.700 -0.014 0.000 2.741 221 N HA -0.193 4.547 4.740 -0.000 0.000 0.250 221 N C -0.961 174.540 175.510 -0.014 0.000 1.115 221 N CA 0.895 53.938 53.050 -0.012 0.000 0.724 221 N CB -1.061 37.423 38.487 -0.004 0.000 1.090 221 N HN 0.495 nan 8.380 nan 0.000 0.558 222 Q N 0.132 119.920 119.800 -0.019 0.000 2.222 222 Q HA 0.413 4.753 4.340 -0.000 0.000 0.252 222 Q C 0.154 176.142 176.000 -0.020 0.000 0.926 222 Q CA -0.600 55.192 55.803 -0.018 0.000 0.899 222 Q CB 1.590 30.317 28.738 -0.019 0.000 1.250 222 Q HN 0.076 nan 8.270 nan 0.000 0.441 223 R N 0.961 121.452 120.500 -0.014 0.000 2.347 223 R HA 0.229 4.569 4.340 -0.000 0.000 0.304 223 R C -0.396 175.895 176.300 -0.015 0.000 1.072 223 R CA -0.272 55.821 56.100 -0.012 0.000 0.980 223 R CB 0.369 30.665 30.300 -0.006 0.000 0.986 223 R HN 0.426 nan 8.270 nan 0.000 0.448 224 V N -0.156 119.748 119.914 -0.017 0.000 2.555 224 V HA 0.455 4.575 4.120 -0.000 0.000 0.302 224 V C -0.087 176.000 176.094 -0.011 0.000 1.038 224 V CA -0.798 61.489 62.300 -0.021 0.000 0.887 224 V CB 2.068 33.872 31.823 -0.033 0.000 0.991 224 V HN 0.593 nan 8.190 nan 0.000 0.434 225 T N 6.996 121.542 114.554 -0.014 0.000 2.738 225 T HA 0.545 4.895 4.350 -0.000 0.000 0.298 225 T C -0.067 174.617 174.700 -0.027 0.000 0.962 225 T CA -0.150 61.947 62.100 -0.005 0.000 0.972 225 T CB 0.320 69.186 68.868 -0.004 0.000 0.928 225 T HN 0.544 nan 8.240 nan 0.000 0.474 226 I N 4.469 125.035 120.570 -0.007 0.000 2.371 226 I HA 0.248 4.418 4.170 -0.000 0.000 0.290 226 I C 1.612 177.612 176.117 -0.195 0.000 1.028 226 I CA -0.268 60.985 61.300 -0.078 0.000 1.345 226 I CB 0.862 38.884 38.000 0.036 0.000 1.407 226 I HN 0.735 nan 8.210 nan 0.000 0.501 227 T N 1.515 115.792 114.554 -0.462 0.000 3.016 227 T HA 0.236 4.585 4.350 -0.000 0.000 0.271 227 T C 0.180 174.254 174.700 -1.044 0.000 0.968 227 T CA -0.254 61.497 62.100 -0.582 0.000 0.891 227 T CB -0.034 68.688 68.868 -0.243 0.000 1.149 227 T HN 0.664 nan 8.240 nan 0.000 0.524 228 N N -0.389 117.567 118.700 -1.239 0.000 3.116 228 N HA 0.330 5.069 4.740 -0.000 0.000 0.244 228 N C 0.508 175.661 175.510 -0.595 0.000 1.485 228 N CA -0.413 52.123 53.050 -0.856 0.000 0.884 228 N CB 1.161 39.423 38.487 -0.375 0.000 1.415 228 N HN 0.082 nan 8.380 nan 0.000 0.524 229 V N -3.750 115.976 119.914 -0.314 0.000 3.510 229 V HA 0.168 4.287 4.120 -0.000 0.000 0.270 229 V C 0.107 176.062 176.094 -0.232 0.000 1.201 229 V CA 1.276 63.395 62.300 -0.301 0.000 1.166 229 V CB -0.712 30.695 31.823 -0.693 0.000 0.825 229 V HN 0.604 nan 8.190 nan 0.000 0.484 230 D N 1.325 121.612 120.400 -0.188 0.000 2.339 230 D HA 0.354 4.994 4.640 -0.000 0.000 0.217 230 D C 1.167 177.405 176.300 -0.103 0.000 1.050 230 D CA 0.795 54.724 54.000 -0.119 0.000 0.856 230 D CB 0.447 41.192 40.800 -0.092 0.000 0.922 230 D HN 0.660 nan 8.370 nan 0.000 0.518 231 A N 0.096 122.837 122.820 -0.132 0.000 2.462 231 A HA 0.435 4.755 4.320 -0.000 0.000 0.243 231 A C 1.802 179.357 177.584 -0.047 0.000 1.076 231 A CA 0.315 52.292 52.037 -0.099 0.000 0.773 231 A CB 0.462 19.387 19.000 -0.125 0.000 1.010 231 A HN 0.194 nan 8.150 nan 0.000 0.493 232 G N 0.715 109.495 108.800 -0.034 0.000 2.469 232 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.220 232 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.220 232 G C 1.359 176.269 174.900 0.017 0.000 1.136 232 G CA 1.247 46.340 45.100 -0.012 0.000 0.759 232 G HN 1.021 nan 8.290 nan 0.000 0.562 233 V N 0.281 120.211 119.914 0.026 0.000 2.490 233 V HA -0.132 3.988 4.120 -0.000 0.000 0.250 233 V C 2.823 178.993 176.094 0.128 0.000 1.061 233 V CA 2.005 64.356 62.300 0.085 0.000 1.064 233 V CB -0.061 31.822 31.823 0.100 0.000 0.670 233 V HN 0.217 nan 8.190 nan 0.000 0.461 234 V N 0.530 120.497 119.914 0.088 0.000 2.446 234 V HA -0.127 3.993 4.120 -0.000 0.000 0.244 234 V C 2.748 178.877 176.094 0.057 0.000 1.039 234 V CA 2.095 64.443 62.300 0.080 0.000 1.045 234 V CB -0.839 31.003 31.823 0.031 0.000 0.681 234 V HN 0.778 nan 8.190 nan 0.000 0.459 235 T N -1.033 113.539 114.554 0.030 0.000 2.904 235 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 235 T C 1.476 176.210 174.700 0.057 0.000 1.059 235 T CA 1.580 63.702 62.100 0.036 0.000 1.137 235 T CB -0.201 68.676 68.868 0.014 0.000 0.879 235 T HN 0.591 nan 8.240 nan 0.000 0.467 236 S N -0.826 114.913 115.700 0.065 0.000 2.960 236 S HA 0.357 4.827 4.470 -0.000 0.000 0.256 236 S C 0.932 175.597 174.600 0.109 0.000 1.017 236 S CA -0.406 57.840 58.200 0.076 0.000 1.144 236 S CB 0.090 63.325 63.200 0.059 0.000 1.109 236 S HN 0.371 nan 8.310 nan 0.000 0.638 237 N N 1.715 120.499 118.700 0.140 0.000 3.166 237 N HA 0.338 5.078 4.740 -0.000 0.000 0.242 237 N C 0.087 175.755 175.510 0.264 0.000 1.017 237 N CA -0.207 52.973 53.050 0.216 0.000 1.113 237 N CB -0.105 38.515 38.487 0.221 0.000 1.629 237 N HN 0.438 nan 8.380 nan 0.000 0.601 238 I N 1.386 122.124 120.570 0.280 0.000 2.752 238 I HA 0.098 4.268 4.170 -0.000 0.000 0.289 238 I C 0.601 176.759 176.117 0.069 0.000 1.197 238 I CA 0.315 61.702 61.300 0.146 0.000 1.432 238 I CB 0.908 39.007 38.000 0.165 0.000 1.359 238 I HN 0.395 nan 8.210 nan 0.000 0.571 239 A N 7.912 130.725 122.820 -0.012 0.000 2.419 239 A HA 0.482 4.802 4.320 -0.000 0.000 0.233 239 A C 0.092 177.685 177.584 0.014 0.000 1.217 239 A CA -0.035 52.005 52.037 0.005 0.000 0.944 239 A CB 0.247 19.235 19.000 -0.019 0.000 1.025 239 A HN 0.581 nan 8.150 nan 0.000 0.524 240 L N 0.079 121.335 121.223 0.056 0.000 2.466 240 L HA 0.521 4.861 4.340 -0.000 0.000 0.258 240 L C -1.397 175.638 176.870 0.276 0.000 0.973 240 L CA -0.542 54.385 54.840 0.145 0.000 0.826 240 L CB 2.334 44.481 42.059 0.148 0.000 1.372 240 L HN 0.056 nan 8.230 nan 0.000 0.409 241 L N 3.096 124.403 121.223 0.140 0.000 2.333 241 L HA 0.458 4.798 4.340 -0.000 0.000 0.280 241 L C -0.551 176.222 176.870 -0.161 0.000 1.004 241 L CA -0.790 54.022 54.840 -0.047 0.000 0.820 241 L CB 2.006 44.026 42.059 -0.064 0.000 1.247 241 L HN 0.365 nan 8.230 nan 0.000 0.416 242 L N 4.183 125.039 121.223 -0.612 0.000 2.410 242 L HA 0.185 4.525 4.340 -0.000 0.000 0.273 242 L C 0.491 177.157 176.870 -0.340 0.000 1.152 242 L CA 0.516 54.999 54.840 -0.596 0.000 0.855 242 L CB 0.404 41.797 42.059 -1.109 0.000 1.129 242 L HN 0.563 nan 8.230 nan 0.000 0.463 243 N N 3.782 122.360 118.700 -0.203 0.000 2.492 243 N HA -0.015 4.725 4.740 -0.000 0.000 0.260 243 N C 1.041 176.454 175.510 -0.163 0.000 1.215 243 N CA 0.196 53.154 53.050 -0.153 0.000 0.923 243 N CB 0.851 39.272 38.487 -0.109 0.000 1.092 243 N HN 0.785 nan 8.380 nan 0.000 0.448 244 R N 2.903 123.320 120.500 -0.138 0.000 2.200 244 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 244 R C 0.406 176.644 176.300 -0.103 0.000 1.127 244 R CA 1.556 57.581 56.100 -0.126 0.000 0.989 244 R CB -0.393 29.845 30.300 -0.103 0.000 0.869 244 R HN 0.569 nan 8.270 nan 0.000 0.459 245 N N 0.153 118.797 118.700 -0.093 0.000 2.322 245 N HA 0.020 4.760 4.740 -0.000 0.000 0.194 245 N C 0.026 175.486 175.510 -0.082 0.000 1.126 245 N CA -0.006 52.997 53.050 -0.077 0.000 0.845 245 N CB 0.333 38.781 38.487 -0.066 0.000 0.976 245 N HN 0.339 nan 8.380 nan 0.000 0.475 246 N N 0.403 119.041 118.700 -0.103 0.000 2.480 246 N HA 0.232 4.972 4.740 -0.000 0.000 0.281 246 N C 0.183 175.620 175.510 -0.121 0.000 1.381 246 N CA -0.005 52.980 53.050 -0.109 0.000 0.903 246 N CB 0.332 38.747 38.487 -0.119 0.000 1.274 246 N HN 0.096 nan 8.380 nan 0.000 0.505 247 M N 0.339 119.877 119.600 -0.103 0.000 2.371 247 M HA 0.366 4.846 4.480 -0.000 0.000 0.246 247 M C 0.072 176.340 176.300 -0.054 0.000 1.103 247 M CA 0.129 55.373 55.300 -0.092 0.000 1.010 247 M CB 0.876 33.416 32.600 -0.101 0.000 1.457 247 M HN 0.243 nan 8.290 nan 0.000 0.486 248 A N 0.000 122.791 122.820 -0.049 0.000 2.254 248 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 248 A CA 0.000 52.022 52.037 -0.026 0.000 0.836 248 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 248 A HN 0.000 nan 8.150 nan 0.000 0.486