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 1ltu_1_A DATA FIRST_RESID 2 DATA SEQUENCE NDRADFVVPD ITTRKNVGLS HDANDFTLPQ PLDRYSAEDH ATWATLYQRQ DATA SEQUENCE CKLLPGRACD EFLEGLERLE VDADRVPDFN KLNEKLMAAT GWKIVAVPGL DATA SEQUENCE IPDDVFFEHL ANRRFPVTWW LREPHQLDYL QEPDVFHDLF GHVPLLINPV DATA SEQUENCE FADYLEAYGK GGVKAKALGA LPMLARLYWY TVEFGLINTP AGMRIYGAGI DATA SEQUENCE LSSKSESIYC LDSASPNRVG FDLMRIMNTR YRIDTFQKTY FVIDSFKQLF DATA SEQUENCE DATAPDFAPL YLQLADAQPW GAGDIAPDDL VLNA 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.546 175.510 0.060 0.000 1.280 2 N CA 0.000 53.096 53.050 0.077 0.000 0.885 2 N CB 0.000 38.574 38.487 0.146 0.000 1.341 3 D N 1.424 121.852 120.400 0.047 0.000 1.942 3 D HA -0.306 4.302 4.640 -0.052 0.000 0.574 3 D C -0.215 176.106 176.300 0.035 0.000 0.905 3 D CA 1.349 55.370 54.000 0.035 0.000 1.606 3 D CB 0.063 40.884 40.800 0.035 0.000 1.100 3 D HN 0.264 nan 8.370 nan 0.000 0.390 4 R N 1.050 121.575 120.500 0.043 0.000 2.487 4 R HA 0.598 4.907 4.340 -0.052 0.000 0.288 4 R C -0.881 175.456 176.300 0.063 0.000 1.394 4 R CA 0.097 56.220 56.100 0.038 0.000 1.155 4 R CB 0.777 31.093 30.300 0.027 0.000 1.156 4 R HN 0.646 nan 8.270 nan 0.000 0.553 5 A N 2.454 125.318 122.820 0.072 0.000 1.804 5 A HA -0.063 4.226 4.320 -0.052 0.000 0.234 5 A C -1.000 176.679 177.584 0.158 0.000 2.851 5 A CA -0.709 51.406 52.037 0.130 0.000 2.182 5 A CB -0.829 18.314 19.000 0.238 0.000 0.246 5 A HN 0.408 nan 8.150 nan 0.000 0.983 6 D N 0.985 121.380 120.400 -0.007 0.000 2.359 6 D HA 0.506 5.115 4.640 -0.052 0.000 0.250 6 D C -0.447 175.772 176.300 -0.135 0.000 1.264 6 D CA 0.823 54.817 54.000 -0.011 0.000 0.911 6 D CB -0.230 40.548 40.800 -0.036 0.000 1.056 6 D HN 0.227 nan 8.370 nan 0.000 0.499 7 F N 3.147 123.097 119.950 0.001 0.000 2.410 7 F HA 0.348 4.843 4.527 -0.052 0.000 0.349 7 F C 0.602 176.402 175.800 0.000 0.000 1.117 7 F CA -0.682 57.319 58.000 0.000 0.000 1.104 7 F CB 1.254 40.254 39.000 -0.001 0.000 1.122 7 F HN 0.103 nan 8.300 nan 0.000 0.483 8 V N 0.894 120.866 119.914 0.097 0.000 3.141 8 V HA 0.676 4.765 4.120 -0.052 0.000 0.312 8 V C -0.763 175.366 176.094 0.058 0.000 1.157 8 V CA -1.152 61.185 62.300 0.063 0.000 1.041 8 V CB 1.584 33.418 31.823 0.017 0.000 1.071 8 V HN 0.330 nan 8.190 nan 0.000 0.441 9 V N 3.868 123.806 119.914 0.040 0.000 2.470 9 V HA 0.314 4.403 4.120 -0.052 0.000 0.276 9 V C -1.570 174.533 176.094 0.014 0.000 1.040 9 V CA -0.707 61.610 62.300 0.029 0.000 1.008 9 V CB 0.701 32.537 31.823 0.022 0.000 0.990 9 V HN 0.995 nan 8.190 nan 0.000 0.477 10 P HA 0.239 nan 4.420 nan 0.000 0.275 10 P C -0.937 176.347 177.300 -0.027 0.000 1.227 10 P CA -0.442 62.652 63.100 -0.010 0.000 0.781 10 P CB 0.898 32.590 31.700 -0.013 0.000 0.906 11 D N 1.132 121.512 120.400 -0.035 0.000 2.383 11 D HA 0.037 4.646 4.640 -0.052 0.000 0.248 11 D C 1.273 177.490 176.300 -0.139 0.000 1.170 11 D CA -0.688 53.279 54.000 -0.055 0.000 0.977 11 D CB 0.610 41.397 40.800 -0.021 0.000 1.120 11 D HN 0.302 nan 8.370 nan 0.000 0.481 12 I N -0.331 120.105 120.570 -0.223 0.000 2.286 12 I HA -0.283 3.856 4.170 -0.052 0.000 0.248 12 I C 1.602 177.301 176.117 -0.696 0.000 1.115 12 I CA 1.364 62.381 61.300 -0.472 0.000 1.392 12 I CB -0.119 37.498 38.000 -0.639 0.000 1.065 12 I HN 0.448 nan 8.210 nan 0.000 0.418 13 T N 0.410 114.668 114.554 -0.492 0.000 2.665 13 T HA -0.208 4.111 4.350 -0.052 0.000 0.268 13 T C 1.748 176.343 174.700 -0.176 0.000 1.035 13 T CA 2.301 64.227 62.100 -0.290 0.000 1.151 13 T CB -0.508 68.422 68.868 0.103 0.000 0.862 13 T HN 0.457 nan 8.240 nan 0.000 0.438 14 T N 1.909 116.400 114.554 -0.105 0.000 2.746 14 T HA -0.080 4.239 4.350 -0.052 0.000 0.267 14 T C 2.154 176.816 174.700 -0.062 0.000 1.039 14 T CA 1.051 63.125 62.100 -0.043 0.000 1.142 14 T CB -0.171 68.681 68.868 -0.026 0.000 0.866 14 T HN 0.396 nan 8.240 nan 0.000 0.444 15 R N 0.817 121.242 120.500 -0.126 0.000 2.075 15 R HA 0.043 4.352 4.340 -0.052 0.000 0.232 15 R C 2.540 178.784 176.300 -0.093 0.000 1.126 15 R CA 0.802 56.841 56.100 -0.101 0.000 0.963 15 R CB -0.088 30.139 30.300 -0.122 0.000 0.858 15 R HN 0.239 nan 8.270 nan 0.000 0.435 16 K N 0.511 120.780 120.400 -0.218 0.000 2.148 16 K HA -0.025 4.263 4.320 -0.052 0.000 0.204 16 K C 1.183 177.917 176.600 0.223 0.000 1.050 16 K CA 0.778 56.993 56.287 -0.118 0.000 0.942 16 K CB -0.082 32.072 32.500 -0.577 0.000 0.724 16 K HN 0.232 nan 8.250 nan 0.000 0.446 17 N N 1.666 120.479 118.700 0.188 0.000 2.314 17 N HA -0.013 4.696 4.740 -0.052 0.000 0.200 17 N C 0.084 175.690 175.510 0.160 0.000 1.135 17 N CA 0.037 53.265 53.050 0.297 0.000 0.835 17 N CB 0.430 39.103 38.487 0.310 0.000 0.989 17 N HN -0.008 nan 8.380 nan 0.000 0.478 18 V N -1.543 118.430 119.914 0.098 0.000 2.599 18 V HA 0.351 4.440 4.120 -0.052 0.000 0.300 18 V C 1.405 177.526 176.094 0.046 0.000 1.034 18 V CA 0.227 62.562 62.300 0.058 0.000 1.115 18 V CB 0.317 32.161 31.823 0.034 0.000 0.934 18 V HN 0.379 nan 8.190 nan 0.000 0.485 19 G N 2.863 111.681 108.800 0.030 0.000 2.199 19 G HA2 -0.188 3.741 3.960 -0.052 0.000 0.254 19 G HA3 -0.188 3.741 3.960 -0.052 0.000 0.254 19 G C -0.345 174.554 174.900 -0.002 0.000 0.982 19 G CA 0.295 45.399 45.100 0.008 0.000 0.632 19 G HN 0.941 nan 8.290 nan 0.000 0.529 20 L N 1.135 122.372 121.223 0.024 0.000 2.322 20 L HA 0.843 5.152 4.340 -0.052 0.000 0.279 20 L C 0.670 177.566 176.870 0.044 0.000 1.036 20 L CA -0.306 54.543 54.840 0.014 0.000 0.807 20 L CB 1.719 43.794 42.059 0.027 0.000 1.226 20 L HN 0.216 nan 8.230 nan 0.000 0.433 21 S N 2.237 117.944 115.700 0.011 0.000 2.718 21 S HA 0.731 5.170 4.470 -0.052 0.000 0.300 21 S C -1.017 173.617 174.600 0.057 0.000 1.117 21 S CA -0.471 57.722 58.200 -0.012 0.000 1.002 21 S CB 0.636 63.799 63.200 -0.062 0.000 1.092 21 S HN 0.794 nan 8.310 nan 0.000 0.542 22 H N 0.447 119.485 119.070 -0.054 0.000 3.012 22 H HA 0.371 4.896 4.556 -0.052 0.000 0.367 22 H C -1.358 173.898 175.328 -0.121 0.000 1.211 22 H CA -0.776 55.237 56.048 -0.059 0.000 1.139 22 H CB 0.806 30.541 29.762 -0.046 0.000 1.838 22 H HN 0.625 nan 8.280 nan 0.000 0.550 23 D N 1.009 121.423 120.400 0.023 0.000 2.493 23 D HA 0.013 4.622 4.640 -0.052 0.000 0.240 23 D C 1.095 177.316 176.300 -0.132 0.000 1.142 23 D CA 0.623 54.603 54.000 -0.033 0.000 0.872 23 D CB 1.139 41.982 40.800 0.073 0.000 1.173 23 D HN 0.655 nan 8.370 nan 0.000 0.467 24 A N 4.413 127.124 122.820 -0.182 0.000 2.019 24 A HA -0.227 4.062 4.320 -0.052 0.000 0.219 24 A C 1.892 179.454 177.584 -0.036 0.000 1.164 24 A CA 1.594 53.510 52.037 -0.202 0.000 0.644 24 A CB -0.227 18.693 19.000 -0.132 0.000 0.805 24 A HN 0.724 nan 8.150 nan 0.000 0.449 25 N N -0.027 118.700 118.700 0.045 0.000 2.349 25 N HA -0.084 4.625 4.740 -0.052 0.000 0.180 25 N C 0.925 176.585 175.510 0.249 0.000 1.024 25 N CA 1.567 54.695 53.050 0.130 0.000 0.869 25 N CB -0.033 38.496 38.487 0.069 0.000 1.022 25 N HN 0.453 nan 8.380 nan 0.000 0.433 26 D N -1.842 118.709 120.400 0.250 0.000 2.398 26 D HA 0.058 4.666 4.640 -0.052 0.000 0.210 26 D C -0.134 176.529 176.300 0.604 0.000 1.094 26 D CA -0.319 53.877 54.000 0.326 0.000 0.839 26 D CB -0.435 40.475 40.800 0.184 0.000 0.963 26 D HN 0.147 nan 8.370 nan 0.000 0.506 27 F N 0.321 120.427 119.950 0.260 0.000 2.871 27 F HA -0.272 4.225 4.527 -0.051 0.000 0.326 27 F C 0.718 176.656 175.800 0.229 0.000 0.675 27 F CA 1.016 59.182 58.000 0.276 0.000 1.188 27 F CB -2.545 36.530 39.000 0.126 0.000 1.567 27 F HN 0.193 nan 8.300 nan 0.000 0.325 28 T N 0.012 114.768 114.554 0.337 0.000 2.849 28 T HA 0.706 5.025 4.350 -0.052 0.000 0.284 28 T C -0.018 174.793 174.700 0.185 0.000 1.004 28 T CA 0.009 62.250 62.100 0.235 0.000 1.021 28 T CB 2.283 71.266 68.868 0.191 0.000 1.013 28 T HN 0.714 nan 8.240 nan 0.000 0.527 29 L N -2.189 119.123 121.223 0.150 0.000 2.720 29 L HA 0.813 5.122 4.340 -0.052 0.000 0.261 29 L C -3.299 173.595 176.870 0.040 0.000 1.046 29 L CA -2.760 52.127 54.840 0.078 0.000 0.886 29 L CB 0.888 42.980 42.059 0.056 0.000 1.493 29 L HN 0.333 nan 8.230 nan 0.000 0.407 30 P HA 0.143 nan 4.420 nan 0.000 0.276 30 P C -1.318 175.895 177.300 -0.146 0.000 1.230 30 P CA -0.105 62.964 63.100 -0.050 0.000 0.776 30 P CB 0.751 32.410 31.700 -0.068 0.000 0.888 31 Q N 5.169 124.878 119.800 -0.152 0.000 2.255 31 Q HA 0.063 4.372 4.340 -0.052 0.000 0.280 31 Q C -1.783 173.987 176.000 -0.383 0.000 1.068 31 Q CA -1.375 54.238 55.803 -0.317 0.000 0.911 31 Q CB 0.211 28.645 28.738 -0.506 0.000 1.157 31 Q HN 0.281 nan 8.270 nan 0.000 0.380 32 P HA 0.056 nan 4.420 nan 0.000 0.231 32 P C 0.204 177.171 177.300 -0.554 0.000 1.811 32 P CA 0.143 62.854 63.100 -0.649 0.000 1.051 32 P CB 0.045 31.123 31.700 -1.037 0.000 1.951 33 L N 1.137 122.200 121.223 -0.267 0.000 2.187 33 L HA -0.190 4.119 4.340 -0.052 0.000 0.213 33 L C 2.153 179.003 176.870 -0.034 0.000 1.100 33 L CA 1.588 56.406 54.840 -0.037 0.000 0.765 33 L CB -0.685 41.399 42.059 0.041 0.000 0.904 33 L HN 0.264 nan 8.230 nan 0.000 0.437 34 D N 0.036 120.366 120.400 -0.116 0.000 2.310 34 D HA -0.197 4.412 4.640 -0.052 0.000 0.212 34 D C 1.766 178.015 176.300 -0.084 0.000 0.965 34 D CA 0.735 54.697 54.000 -0.063 0.000 0.879 34 D CB -0.245 40.510 40.800 -0.074 0.000 0.921 34 D HN 0.388 nan 8.370 nan 0.000 0.510 35 R N -0.477 119.888 120.500 -0.225 0.000 2.313 35 R HA 0.031 4.339 4.340 -0.052 0.000 0.199 35 R C -0.055 176.205 176.300 -0.068 0.000 0.958 35 R CA 0.039 56.045 56.100 -0.158 0.000 1.047 35 R CB -0.097 30.087 30.300 -0.193 0.000 0.955 35 R HN 0.236 nan 8.270 nan 0.000 0.481 36 Y N 1.341 121.688 120.300 0.079 0.000 2.350 36 Y HA 0.091 4.610 4.550 -0.052 0.000 0.340 36 Y C 0.980 176.817 175.900 -0.104 0.000 1.006 36 Y CA -1.011 57.062 58.100 -0.044 0.000 1.166 36 Y CB 0.915 39.238 38.460 -0.228 0.000 1.168 36 Y HN -0.046 nan 8.280 nan 0.000 0.502 37 S N 1.061 116.807 115.700 0.076 0.000 2.669 37 S HA 0.540 4.979 4.470 -0.052 0.000 0.270 37 S C 1.341 175.968 174.600 0.044 0.000 1.225 37 S CA -0.404 57.835 58.200 0.065 0.000 0.991 37 S CB 1.429 64.672 63.200 0.072 0.000 0.987 37 S HN 0.809 nan 8.310 nan 0.000 0.552 38 A N 0.297 123.191 122.820 0.124 0.000 1.986 38 A HA -0.168 4.120 4.320 -0.052 0.000 0.220 38 A C 2.097 179.759 177.584 0.129 0.000 1.171 38 A CA 1.894 54.035 52.037 0.174 0.000 0.640 38 A CB -1.174 17.902 19.000 0.127 0.000 0.811 38 A HN 1.009 nan 8.150 nan 0.000 0.451 39 E N -0.258 119.994 120.200 0.087 0.000 2.077 39 E HA -0.235 4.084 4.350 -0.052 0.000 0.193 39 E C 1.163 177.809 176.600 0.076 0.000 0.989 39 E CA 1.337 57.784 56.400 0.078 0.000 0.800 39 E CB -0.150 29.591 29.700 0.068 0.000 0.746 39 E HN 0.568 nan 8.360 nan 0.000 0.452 40 D N -0.034 120.392 120.400 0.043 0.000 2.144 40 D HA -0.162 4.447 4.640 -0.052 0.000 0.199 40 D C 1.866 178.201 176.300 0.058 0.000 0.984 40 D CA 0.935 54.961 54.000 0.043 0.000 0.834 40 D CB -0.368 40.461 40.800 0.048 0.000 0.955 40 D HN 0.380 nan 8.370 nan 0.000 0.465 41 H N 0.578 119.719 119.070 0.118 0.000 2.387 41 H HA 0.044 4.568 4.556 -0.052 0.000 0.299 41 H C 2.063 177.471 175.328 0.133 0.000 1.090 41 H CA 1.161 57.264 56.048 0.091 0.000 1.332 41 H CB -0.232 29.549 29.762 0.032 0.000 1.386 41 H HN 0.105 nan 8.280 nan 0.000 0.516 42 A N 0.334 123.281 122.820 0.212 0.000 1.969 42 A HA -0.118 4.171 4.320 -0.052 0.000 0.218 42 A C 2.590 180.235 177.584 0.102 0.000 1.169 42 A CA 1.752 53.871 52.037 0.138 0.000 0.635 42 A CB -0.678 18.379 19.000 0.094 0.000 0.810 42 A HN 0.357 nan 8.150 nan 0.000 0.445 43 T N -1.179 113.432 114.554 0.095 0.000 2.777 43 T HA -0.161 4.158 4.350 -0.052 0.000 0.266 43 T C 1.603 176.289 174.700 -0.023 0.000 1.040 43 T CA 1.140 63.252 62.100 0.020 0.000 1.141 43 T CB -0.313 68.572 68.868 0.028 0.000 0.868 43 T HN 0.706 nan 8.240 nan 0.000 0.444 44 W N 2.349 123.619 121.300 -0.050 0.000 2.332 44 W HA -0.177 4.453 4.660 -0.050 0.000 0.321 44 W C 2.539 179.035 176.519 -0.037 0.000 1.219 44 W CA 1.559 58.883 57.345 -0.034 0.000 1.277 44 W CB -0.915 28.592 29.460 0.078 0.000 1.161 44 W HN 0.306 nan 8.180 nan 0.000 0.476 45 A N 0.733 123.731 122.820 0.298 0.000 1.917 45 A HA -0.269 4.020 4.320 -0.052 0.000 0.219 45 A C 1.991 179.578 177.584 0.004 0.000 1.182 45 A CA 3.082 55.221 52.037 0.171 0.000 0.633 45 A CB -1.400 17.687 19.000 0.145 0.000 0.819 45 A HN 0.370 nan 8.150 nan 0.000 0.448 46 T N 0.306 114.824 114.554 -0.061 0.000 2.746 46 T HA -0.085 4.233 4.350 -0.052 0.000 0.267 46 T C 1.818 176.365 174.700 -0.254 0.000 1.039 46 T CA 1.525 63.556 62.100 -0.114 0.000 1.142 46 T CB -0.388 68.418 68.868 -0.104 0.000 0.866 46 T HN 0.383 nan 8.240 nan 0.000 0.444 47 L N -0.501 120.427 121.223 -0.491 0.000 2.017 47 L HA -0.078 4.231 4.340 -0.052 0.000 0.208 47 L C 2.340 178.702 176.870 -0.846 0.000 1.073 47 L CA 1.591 55.891 54.840 -0.900 0.000 0.745 47 L CB -0.618 40.358 42.059 -1.805 0.000 0.894 47 L HN 0.281 nan 8.230 nan 0.000 0.432 48 Y N 1.204 121.007 120.300 -0.829 0.000 2.145 48 Y HA -0.364 4.156 4.550 -0.050 0.000 0.286 48 Y C 2.880 178.651 175.900 -0.216 0.000 1.145 48 Y CA 2.114 59.936 58.100 -0.464 0.000 1.148 48 Y CB -0.129 38.200 38.460 -0.218 0.000 0.981 48 Y HN 0.316 nan 8.280 nan 0.000 0.507 49 Q N 0.164 120.041 119.800 0.128 0.000 2.119 49 Q HA -0.213 4.095 4.340 -0.052 0.000 0.201 49 Q C 2.377 178.367 176.000 -0.018 0.000 0.972 49 Q CA 1.580 57.455 55.803 0.121 0.000 0.847 49 Q CB -0.557 28.244 28.738 0.106 0.000 0.903 49 Q HN 0.458 nan 8.270 nan 0.000 0.433 50 R N 0.140 120.577 120.500 -0.105 0.000 2.066 50 R HA -0.139 4.170 4.340 -0.052 0.000 0.232 50 R C 2.222 178.465 176.300 -0.096 0.000 1.131 50 R CA 1.508 57.548 56.100 -0.099 0.000 0.955 50 R CB 0.014 30.231 30.300 -0.138 0.000 0.851 50 R HN 0.305 nan 8.270 nan 0.000 0.432 51 Q N 0.335 120.035 119.800 -0.167 0.000 2.084 51 Q HA -0.138 4.171 4.340 -0.052 0.000 0.202 51 Q C 2.273 178.267 176.000 -0.010 0.000 0.978 51 Q CA 1.462 57.208 55.803 -0.094 0.000 0.844 51 Q CB -0.692 27.942 28.738 -0.174 0.000 0.898 51 Q HN 0.449 nan 8.270 nan 0.000 0.426 52 C N 0.842 120.110 119.300 -0.054 0.000 2.422 52 C HA -0.084 4.345 4.460 -0.052 0.000 0.286 52 C C 2.351 177.360 174.990 0.031 0.000 1.412 52 C CA 0.506 59.531 59.018 0.011 0.000 1.786 52 C CB -0.609 27.125 27.740 -0.010 0.000 1.835 52 C HN 0.455 nan 8.230 nan 0.000 0.533 53 K N 0.214 120.623 120.400 0.015 0.000 2.262 53 K HA 0.129 4.418 4.320 -0.052 0.000 0.200 53 K C 1.627 178.234 176.600 0.012 0.000 1.049 53 K CA 0.756 57.053 56.287 0.017 0.000 0.979 53 K CB -0.021 32.486 32.500 0.011 0.000 0.773 53 K HN 0.464 nan 8.250 nan 0.000 0.474 54 L N 0.717 121.944 121.223 0.008 0.000 2.307 54 L HA -0.002 4.306 4.340 -0.052 0.000 0.211 54 L C 2.004 178.878 176.870 0.007 0.000 1.099 54 L CA 0.449 55.292 54.840 0.005 0.000 0.816 54 L CB -0.217 41.843 42.059 0.002 0.000 0.952 54 L HN 0.097 nan 8.230 nan 0.000 0.455 55 L N -0.315 120.924 121.223 0.026 0.000 2.131 55 L HA -0.051 4.258 4.340 -0.052 0.000 0.210 55 L C -1.222 175.657 176.870 0.015 0.000 1.092 55 L CA 0.191 55.048 54.840 0.027 0.000 0.759 55 L CB -1.534 40.582 42.059 0.095 0.000 0.903 55 L HN 0.146 nan 8.230 nan 0.000 0.435 56 P HA 0.014 nan 4.420 nan 0.000 0.264 56 P C 0.769 178.066 177.300 -0.005 0.000 1.193 56 P CA 1.464 64.570 63.100 0.010 0.000 0.763 56 P CB 0.675 32.383 31.700 0.012 0.000 0.810 57 G N 2.926 111.720 108.800 -0.011 0.000 2.184 57 G HA2 -0.324 3.605 3.960 -0.052 0.000 0.264 57 G HA3 -0.324 3.605 3.960 -0.052 0.000 0.264 57 G C 1.050 175.928 174.900 -0.036 0.000 0.975 57 G CA 0.335 45.421 45.100 -0.023 0.000 0.642 57 G HN 0.542 nan 8.290 nan 0.000 0.536 58 R N -0.159 120.318 120.500 -0.038 0.000 2.342 58 R HA 0.561 4.870 4.340 -0.052 0.000 0.179 58 R C 1.562 177.816 176.300 -0.077 0.000 0.989 58 R CA 0.426 56.489 56.100 -0.062 0.000 1.125 58 R CB 0.006 30.268 30.300 -0.064 0.000 1.211 58 R HN 0.558 nan 8.270 nan 0.000 0.568 59 A N 1.878 124.657 122.820 -0.068 0.000 2.462 59 A HA 0.215 4.504 4.320 -0.052 0.000 0.243 59 A C 0.716 178.287 177.584 -0.022 0.000 1.076 59 A CA -0.418 51.565 52.037 -0.091 0.000 0.773 59 A CB -0.168 18.809 19.000 -0.039 0.000 1.010 59 A HN 0.628 nan 8.150 nan 0.000 0.493 60 C N 1.588 120.882 119.300 -0.010 0.000 2.727 60 C HA 0.232 4.660 4.460 -0.052 0.000 0.401 60 C C 1.094 176.120 174.990 0.060 0.000 1.294 60 C CA -0.271 58.766 59.018 0.032 0.000 2.134 60 C CB -0.336 27.450 27.740 0.077 0.000 2.724 60 C HN 0.838 nan 8.230 nan 0.000 0.677 61 D N 0.981 121.404 120.400 0.038 0.000 2.182 61 D HA -0.103 4.506 4.640 -0.052 0.000 0.201 61 D C 1.929 178.241 176.300 0.020 0.000 0.986 61 D CA 1.789 55.805 54.000 0.026 0.000 0.847 61 D CB -0.237 40.569 40.800 0.011 0.000 0.942 61 D HN 0.784 nan 8.370 nan 0.000 0.467 62 E N -0.139 120.086 120.200 0.041 0.000 2.110 62 E HA -0.116 4.203 4.350 -0.052 0.000 0.193 62 E C 1.746 178.305 176.600 -0.069 0.000 0.988 62 E CA 0.344 56.732 56.400 -0.021 0.000 0.804 62 E CB -0.390 29.292 29.700 -0.029 0.000 0.745 62 E HN 0.294 nan 8.360 nan 0.000 0.458 63 F N 0.830 120.678 119.950 -0.170 0.000 2.102 63 F HA -0.146 4.352 4.527 -0.049 0.000 0.298 63 F C 1.732 177.403 175.800 -0.216 0.000 1.105 63 F CA 1.332 59.186 58.000 -0.243 0.000 1.239 63 F CB -0.178 38.668 39.000 -0.257 0.000 0.991 63 F HN -0.050 nan 8.300 nan 0.000 0.474 64 L N 0.344 121.534 121.223 -0.056 0.000 2.042 64 L HA -0.239 4.069 4.340 -0.052 0.000 0.210 64 L C 2.558 179.323 176.870 -0.176 0.000 1.076 64 L CA 2.073 56.840 54.840 -0.123 0.000 0.749 64 L CB -1.189 40.863 42.059 -0.011 0.000 0.893 64 L HN 0.332 nan 8.230 nan 0.000 0.432 65 E N 0.653 120.773 120.200 -0.133 0.000 2.077 65 E HA -0.182 4.137 4.350 -0.052 0.000 0.193 65 E C 2.212 178.706 176.600 -0.176 0.000 0.989 65 E CA 1.357 57.685 56.400 -0.120 0.000 0.800 65 E CB -0.494 29.156 29.700 -0.083 0.000 0.746 65 E HN 0.359 nan 8.360 nan 0.000 0.452 66 G N 1.080 109.727 108.800 -0.256 0.000 2.422 66 G HA2 -0.226 3.703 3.960 -0.052 0.000 0.218 66 G HA3 -0.226 3.703 3.960 -0.052 0.000 0.218 66 G C 1.513 176.215 174.900 -0.331 0.000 1.146 66 G CA 0.790 45.712 45.100 -0.296 0.000 0.769 66 G HN 0.240 nan 8.290 nan 0.000 0.547 67 L N 0.551 121.506 121.223 -0.446 0.000 2.093 67 L HA 0.063 4.372 4.340 -0.052 0.000 0.208 67 L C 2.652 179.440 176.870 -0.137 0.000 1.085 67 L CA 1.464 56.087 54.840 -0.361 0.000 0.755 67 L CB -0.616 41.171 42.059 -0.454 0.000 0.904 67 L HN 0.297 nan 8.230 nan 0.000 0.435 68 E N -0.956 119.173 120.200 -0.119 0.000 2.028 68 E HA -0.176 4.143 4.350 -0.052 0.000 0.190 68 E C 2.295 178.867 176.600 -0.047 0.000 0.984 68 E CA 0.856 57.226 56.400 -0.050 0.000 0.800 68 E CB -0.023 29.649 29.700 -0.046 0.000 0.758 68 E HN 0.433 nan 8.360 nan 0.000 0.448 69 R N 0.374 120.831 120.500 -0.072 0.000 2.096 69 R HA -0.080 4.229 4.340 -0.052 0.000 0.235 69 R C 2.320 178.589 176.300 -0.052 0.000 1.127 69 R CA 0.904 56.968 56.100 -0.059 0.000 0.968 69 R CB -0.199 30.059 30.300 -0.070 0.000 0.861 69 R HN 0.183 nan 8.270 nan 0.000 0.440 70 L N 0.570 121.750 121.223 -0.071 0.000 2.558 70 L HA 0.061 4.370 4.340 -0.052 0.000 0.225 70 L C -0.064 176.794 176.870 -0.021 0.000 1.128 70 L CA 0.109 54.919 54.840 -0.051 0.000 0.868 70 L CB -0.224 41.788 42.059 -0.077 0.000 1.006 70 L HN 0.178 nan 8.230 nan 0.000 0.454 71 E N 0.447 120.640 120.200 -0.012 0.000 2.222 71 E HA -0.183 4.136 4.350 -0.052 0.000 0.189 71 E C -0.328 176.300 176.600 0.048 0.000 1.415 71 E CA -0.206 56.206 56.400 0.019 0.000 0.689 71 E CB -1.114 28.591 29.700 0.009 0.000 1.107 71 E HN 0.118 nan 8.360 nan 0.000 0.350 72 V N 1.615 121.584 119.914 0.092 0.000 2.585 72 V HA -0.058 4.031 4.120 -0.052 0.000 0.296 72 V C 1.071 177.286 176.094 0.201 0.000 1.035 72 V CA 0.152 62.558 62.300 0.176 0.000 1.084 72 V CB 0.880 32.867 31.823 0.274 0.000 0.953 72 V HN 0.333 nan 8.190 nan 0.000 0.483 73 D N 3.548 124.008 120.400 0.100 0.000 2.520 73 D HA 0.071 4.680 4.640 -0.052 0.000 0.243 73 D C 0.766 177.049 176.300 -0.028 0.000 1.160 73 D CA 0.664 54.646 54.000 -0.029 0.000 0.877 73 D CB 1.544 42.242 40.800 -0.170 0.000 1.150 73 D HN 0.700 nan 8.370 nan 0.000 0.494 74 A N 3.677 126.304 122.820 -0.322 0.000 2.132 74 A HA -0.038 4.251 4.320 -0.052 0.000 0.213 74 A C 1.330 178.789 177.584 -0.208 0.000 1.154 74 A CA 0.527 52.056 52.037 -0.847 0.000 0.753 74 A CB 0.426 18.940 19.000 -0.810 0.000 0.826 74 A HN 0.480 nan 8.150 nan 0.000 0.469 75 D N -0.647 119.708 120.400 -0.076 0.000 2.433 75 D HA 0.131 4.740 4.640 -0.052 0.000 0.211 75 D C 0.460 176.756 176.300 -0.007 0.000 1.114 75 D CA 0.255 54.253 54.000 -0.004 0.000 0.837 75 D CB 0.500 41.263 40.800 -0.063 0.000 0.984 75 D HN 0.699 nan 8.370 nan 0.000 0.505 76 R N -1.500 118.909 120.500 -0.151 0.000 2.728 76 R HA 0.388 4.697 4.340 -0.052 0.000 0.274 76 R C -1.105 174.753 176.300 -0.738 0.000 1.030 76 R CA -0.780 55.169 56.100 -0.251 0.000 0.876 76 R CB 0.808 30.787 30.300 -0.535 0.000 1.259 76 R HN -0.302 nan 8.270 nan 0.000 0.468 77 V N 2.162 121.776 119.914 -0.500 0.000 2.540 77 V HA 0.147 4.236 4.120 -0.052 0.000 0.297 77 V C -1.892 173.771 176.094 -0.719 0.000 1.024 77 V CA -0.862 60.831 62.300 -1.011 0.000 1.105 77 V CB 0.437 31.701 31.823 -0.932 0.000 0.938 77 V HN 0.640 nan 8.190 nan 0.000 0.482 78 P HA 0.066 nan 4.420 nan 0.000 0.269 78 P C -0.536 176.762 177.300 -0.003 0.000 1.209 78 P CA -0.198 62.759 63.100 -0.238 0.000 0.776 78 P CB 0.383 32.026 31.700 -0.097 0.000 0.876 79 D N 2.799 123.214 120.400 0.025 0.000 2.325 79 D HA 0.059 4.668 4.640 -0.052 0.000 0.251 79 D C 0.792 177.239 176.300 0.245 0.000 1.196 79 D CA -0.034 54.008 54.000 0.070 0.000 0.866 79 D CB 0.142 40.957 40.800 0.025 0.000 1.101 79 D HN 0.321 nan 8.370 nan 0.000 0.476 80 F N 2.704 122.687 119.950 0.055 0.000 2.134 80 F HA -0.205 4.291 4.527 -0.052 0.000 0.299 80 F C 2.088 177.922 175.800 0.056 0.000 1.097 80 F CA 0.533 58.575 58.000 0.069 0.000 1.264 80 F CB -0.015 39.046 39.000 0.102 0.000 1.001 80 F HN 0.419 nan 8.300 nan 0.000 0.479 81 N N 0.409 119.254 118.700 0.241 0.000 2.104 81 N HA -0.186 4.523 4.740 -0.052 0.000 0.190 81 N C 1.576 177.149 175.510 0.105 0.000 1.024 81 N CA 1.188 54.323 53.050 0.141 0.000 0.853 81 N CB -0.086 38.455 38.487 0.089 0.000 1.008 81 N HN 0.251 nan 8.380 nan 0.000 0.424 82 K N 0.407 120.862 120.400 0.092 0.000 2.057 82 K HA -0.081 4.207 4.320 -0.052 0.000 0.206 82 K C 1.918 178.556 176.600 0.062 0.000 1.050 82 K CA 0.634 56.957 56.287 0.060 0.000 0.935 82 K CB -0.187 32.336 32.500 0.038 0.000 0.715 82 K HN 0.088 nan 8.250 nan 0.000 0.439 83 L N 2.092 123.365 121.223 0.085 0.000 2.083 83 L HA -0.149 4.160 4.340 -0.052 0.000 0.209 83 L C 1.437 178.342 176.870 0.058 0.000 1.083 83 L CA 1.756 56.634 54.840 0.063 0.000 0.752 83 L CB -0.592 41.510 42.059 0.071 0.000 0.899 83 L HN 0.117 nan 8.230 nan 0.000 0.433 84 N N 0.126 118.875 118.700 0.081 0.000 2.289 84 N HA -0.178 4.531 4.740 -0.052 0.000 0.184 84 N C 1.666 177.213 175.510 0.061 0.000 1.016 84 N CA 1.236 54.332 53.050 0.077 0.000 0.872 84 N CB -0.093 38.453 38.487 0.097 0.000 0.973 84 N HN 0.577 nan 8.380 nan 0.000 0.433 85 E N 0.596 120.828 120.200 0.052 0.000 2.077 85 E HA -0.139 4.180 4.350 -0.052 0.000 0.193 85 E C 1.653 178.273 176.600 0.032 0.000 0.989 85 E CA 1.038 57.462 56.400 0.039 0.000 0.800 85 E CB 0.083 29.802 29.700 0.031 0.000 0.746 85 E HN 0.411 nan 8.360 nan 0.000 0.452 86 K N 0.264 120.681 120.400 0.029 0.000 2.067 86 K HA -0.058 4.231 4.320 -0.052 0.000 0.203 86 K C 2.210 178.824 176.600 0.023 0.000 1.048 86 K CA 0.389 56.687 56.287 0.019 0.000 0.954 86 K CB -0.169 32.336 32.500 0.008 0.000 0.737 86 K HN -0.010 nan 8.250 nan 0.000 0.444 87 L N 1.403 122.645 121.223 0.031 0.000 2.042 87 L HA -0.166 4.143 4.340 -0.052 0.000 0.210 87 L C 2.198 179.118 176.870 0.084 0.000 1.076 87 L CA 1.695 56.564 54.840 0.049 0.000 0.749 87 L CB -0.278 41.817 42.059 0.060 0.000 0.893 87 L HN 0.209 nan 8.230 nan 0.000 0.432 88 M N -1.262 118.386 119.600 0.079 0.000 2.132 88 M HA -0.120 4.329 4.480 -0.052 0.000 0.263 88 M C 2.362 178.697 176.300 0.059 0.000 1.065 88 M CA 1.705 57.053 55.300 0.079 0.000 1.122 88 M CB -1.280 31.355 32.600 0.057 0.000 1.365 88 M HN 0.444 nan 8.290 nan 0.000 0.411 89 A N -0.089 122.756 122.820 0.042 0.000 1.898 89 A HA 0.036 4.325 4.320 -0.052 0.000 0.216 89 A C 2.333 179.935 177.584 0.029 0.000 1.181 89 A CA 1.937 53.992 52.037 0.029 0.000 0.620 89 A CB -0.754 18.258 19.000 0.020 0.000 0.819 89 A HN 0.479 nan 8.150 nan 0.000 0.442 90 A N -1.134 121.703 122.820 0.029 0.000 1.970 90 A HA 0.085 4.373 4.320 -0.052 0.000 0.216 90 A C 2.163 179.769 177.584 0.035 0.000 1.170 90 A CA 2.264 54.313 52.037 0.019 0.000 0.645 90 A CB -0.494 18.506 19.000 -0.000 0.000 0.816 90 A HN 0.857 nan 8.150 nan 0.000 0.447 91 T N -7.050 107.550 114.554 0.077 0.000 3.009 91 T HA 0.431 4.750 4.350 -0.052 0.000 0.267 91 T C 1.355 176.196 174.700 0.236 0.000 0.942 91 T CA 1.101 63.284 62.100 0.138 0.000 0.883 91 T CB 0.390 69.336 68.868 0.131 0.000 1.192 91 T HN 1.730 nan 8.240 nan 0.000 0.524 92 G N 0.563 109.463 108.800 0.166 0.000 2.205 92 G HA2 -0.218 3.711 3.960 -0.052 0.000 0.261 92 G HA3 -0.218 3.711 3.960 -0.052 0.000 0.261 92 G C -0.166 174.778 174.900 0.075 0.000 0.980 92 G CA 0.016 45.178 45.100 0.105 0.000 0.632 92 G HN 0.538 nan 8.290 nan 0.000 0.533 93 W N 1.394 122.702 121.300 0.013 0.000 2.509 93 W HA 0.708 5.338 4.660 -0.050 0.000 0.351 93 W C 0.650 177.186 176.519 0.028 0.000 1.107 93 W CA -0.286 57.076 57.345 0.028 0.000 1.264 93 W CB 1.072 30.554 29.460 0.037 0.000 1.312 93 W HN 0.339 nan 8.180 nan 0.000 0.608 94 K N 1.638 122.199 120.400 0.268 0.000 2.482 94 K HA 0.762 5.051 4.320 -0.052 0.000 0.257 94 K C -0.913 175.812 176.600 0.209 0.000 0.969 94 K CA -0.931 55.467 56.287 0.185 0.000 0.842 94 K CB 1.957 34.519 32.500 0.102 0.000 1.359 94 K HN 0.562 nan 8.250 nan 0.000 0.441 95 I N -0.780 119.866 120.570 0.127 0.000 2.566 95 I HA 0.627 4.766 4.170 -0.052 0.000 0.303 95 I C -0.309 175.846 176.117 0.065 0.000 0.983 95 I CA -1.204 60.141 61.300 0.077 0.000 1.235 95 I CB 1.744 39.676 38.000 -0.113 0.000 1.386 95 I HN 0.491 nan 8.210 nan 0.000 0.494 96 V N 1.848 121.787 119.914 0.041 0.000 2.656 96 V HA 0.875 4.964 4.120 -0.052 0.000 0.307 96 V C 0.213 176.411 176.094 0.174 0.000 1.051 96 V CA -0.744 61.609 62.300 0.087 0.000 0.893 96 V CB 1.074 32.864 31.823 -0.055 0.000 0.999 96 V HN 1.067 nan 8.190 nan 0.000 0.426 97 A N 3.859 126.892 122.820 0.354 0.000 2.363 97 A HA 0.834 5.123 4.320 -0.052 0.000 0.270 97 A C 0.111 177.883 177.584 0.315 0.000 1.121 97 A CA 0.114 52.432 52.037 0.469 0.000 0.800 97 A CB 0.752 20.033 19.000 0.468 0.000 1.052 97 A HN 2.213 nan 8.150 nan 0.000 0.493 98 V N -0.369 119.752 119.914 0.345 0.000 3.102 98 V HA 0.688 4.777 4.120 -0.052 0.000 0.312 98 V C -2.366 173.970 176.094 0.403 0.000 1.135 98 V CA -1.708 60.773 62.300 0.302 0.000 1.022 98 V CB 1.796 33.741 31.823 0.204 0.000 1.056 98 V HN 0.597 nan 8.190 nan 0.000 0.436 99 P HA 0.252 nan 4.420 nan 0.000 0.225 99 P C 0.677 178.188 177.300 0.350 0.000 1.156 99 P CA 1.827 65.185 63.100 0.431 0.000 0.787 99 P CB 0.508 32.382 31.700 0.289 0.000 0.802 100 G N -0.540 108.392 108.800 0.220 0.000 2.441 100 G HA2 0.100 4.029 3.960 -0.052 0.000 0.222 100 G HA3 0.100 4.029 3.960 -0.052 0.000 0.222 100 G C -1.650 173.305 174.900 0.093 0.000 1.254 100 G CA -0.571 44.637 45.100 0.181 0.000 0.959 100 G HN 0.268 nan 8.290 nan 0.000 0.474 101 L N 1.743 123.008 121.223 0.070 0.000 2.514 101 L HA 0.581 4.890 4.340 -0.052 0.000 0.280 101 L C 0.583 177.408 176.870 -0.074 0.000 1.223 101 L CA 0.208 55.038 54.840 -0.017 0.000 0.864 101 L CB 0.104 42.155 42.059 -0.014 0.000 1.118 101 L HN 0.717 nan 8.230 nan 0.000 0.494 102 I N 1.899 122.351 120.570 -0.196 0.000 2.934 102 I HA 0.667 4.806 4.170 -0.052 0.000 0.306 102 I C -2.493 173.362 176.117 -0.438 0.000 1.110 102 I CA -2.601 58.430 61.300 -0.448 0.000 1.019 102 I CB 1.637 39.397 38.000 -0.401 0.000 1.227 102 I HN 0.428 nan 8.210 nan 0.000 0.434 103 P HA 0.133 nan 4.420 nan 0.000 0.266 103 P C -0.324 176.782 177.300 -0.323 0.000 1.195 103 P CA 0.054 62.943 63.100 -0.353 0.000 0.768 103 P CB 0.529 32.043 31.700 -0.310 0.000 0.838 104 D N 1.461 121.664 120.400 -0.328 0.000 2.116 104 D HA -0.208 4.401 4.640 -0.052 0.000 0.193 104 D C 1.465 177.405 176.300 -0.600 0.000 0.998 104 D CA 1.634 55.306 54.000 -0.547 0.000 0.836 104 D CB -0.475 40.051 40.800 -0.455 0.000 0.951 104 D HN 0.579 nan 8.370 nan 0.000 0.449 105 D N 0.693 120.952 120.400 -0.234 0.000 2.149 105 D HA -0.129 4.480 4.640 -0.052 0.000 0.198 105 D C 2.078 178.344 176.300 -0.057 0.000 0.990 105 D CA 0.718 54.700 54.000 -0.029 0.000 0.839 105 D CB -0.586 40.239 40.800 0.041 0.000 0.948 105 D HN 0.159 nan 8.370 nan 0.000 0.460 106 V N 0.270 120.112 119.914 -0.120 0.000 2.358 106 V HA -0.178 3.911 4.120 -0.052 0.000 0.246 106 V C 2.348 178.407 176.094 -0.059 0.000 1.047 106 V CA 1.450 63.686 62.300 -0.106 0.000 1.035 106 V CB -0.880 30.859 31.823 -0.141 0.000 0.658 106 V HN 0.080 nan 8.190 nan 0.000 0.452 107 F N 0.533 120.339 119.950 -0.241 0.000 2.102 107 F HA -0.172 4.324 4.527 -0.052 0.000 0.298 107 F C 2.087 177.838 175.800 -0.081 0.000 1.105 107 F CA 1.635 59.515 58.000 -0.200 0.000 1.239 107 F CB -0.434 38.324 39.000 -0.405 0.000 0.991 107 F HN 0.127 nan 8.300 nan 0.000 0.474 108 F N 0.326 120.300 119.950 0.040 0.000 2.134 108 F HA -0.201 4.295 4.527 -0.053 0.000 0.299 108 F C 2.479 178.200 175.800 -0.133 0.000 1.097 108 F CA 0.988 58.953 58.000 -0.058 0.000 1.264 108 F CB -0.566 38.417 39.000 -0.029 0.000 1.001 108 F HN 0.030 nan 8.300 nan 0.000 0.479 109 E N -0.096 120.131 120.200 0.045 0.000 2.110 109 E HA -0.206 4.113 4.350 -0.052 0.000 0.193 109 E C 1.964 178.468 176.600 -0.160 0.000 0.988 109 E CA 1.504 57.853 56.400 -0.085 0.000 0.804 109 E CB -0.321 29.292 29.700 -0.146 0.000 0.745 109 E HN 0.363 nan 8.360 nan 0.000 0.458 110 H N -0.606 118.390 119.070 -0.124 0.000 2.326 110 H HA -0.065 4.460 4.556 -0.052 0.000 0.301 110 H C 1.941 177.142 175.328 -0.211 0.000 1.081 110 H CA 1.451 57.396 56.048 -0.171 0.000 1.334 110 H CB -0.247 29.387 29.762 -0.212 0.000 1.385 110 H HN 0.183 nan 8.280 nan 0.000 0.504 111 L N 0.838 121.998 121.223 -0.106 0.000 2.083 111 L HA -0.092 4.216 4.340 -0.052 0.000 0.209 111 L C 2.690 179.528 176.870 -0.054 0.000 1.083 111 L CA 1.502 56.343 54.840 0.002 0.000 0.752 111 L CB -1.039 41.062 42.059 0.070 0.000 0.899 111 L HN 0.196 nan 8.230 nan 0.000 0.433 112 A N -1.097 121.690 122.820 -0.056 0.000 2.070 112 A HA -0.155 4.133 4.320 -0.052 0.000 0.220 112 A C 1.751 179.242 177.584 -0.154 0.000 1.159 112 A CA 1.536 53.525 52.037 -0.080 0.000 0.656 112 A CB -0.441 18.520 19.000 -0.065 0.000 0.800 112 A HN 0.539 nan 8.150 nan 0.000 0.453 113 N N -0.589 117.986 118.700 -0.209 0.000 2.275 113 N HA 0.120 4.828 4.740 -0.052 0.000 0.236 113 N C -0.637 174.611 175.510 -0.436 0.000 1.154 113 N CA -0.076 52.828 53.050 -0.242 0.000 0.866 113 N CB 0.326 38.727 38.487 -0.142 0.000 1.093 113 N HN 0.383 nan 8.380 nan 0.000 0.515 114 R N 0.605 120.610 120.500 -0.825 0.000 3.422 114 R HA -0.171 4.138 4.340 -0.052 0.000 0.267 114 R C -0.677 175.030 176.300 -0.988 0.000 1.074 114 R CA 0.696 55.714 56.100 -1.803 0.000 0.718 114 R CB -1.623 27.794 30.300 -1.472 0.000 1.157 114 R HN 0.250 nan 8.270 nan 0.000 0.440 115 R N 0.564 120.807 120.500 -0.430 0.000 2.480 115 R HA 0.351 4.660 4.340 -0.052 0.000 0.306 115 R C -0.894 175.517 176.300 0.185 0.000 0.958 115 R CA -0.696 55.401 56.100 -0.005 0.000 0.861 115 R CB 1.225 31.541 30.300 0.026 0.000 1.171 115 R HN 0.022 nan 8.270 nan 0.000 0.445 116 F N 5.209 125.310 119.950 0.251 0.000 2.388 116 F HA 0.428 4.924 4.527 -0.052 0.000 0.358 116 F C -2.172 173.625 175.800 -0.005 0.000 1.122 116 F CA -2.608 55.496 58.000 0.173 0.000 1.056 116 F CB 1.402 40.500 39.000 0.163 0.000 1.155 116 F HN 0.317 nan 8.300 nan 0.000 0.461 117 P HA 0.191 nan 4.420 nan 0.000 0.276 117 P C -1.215 176.042 177.300 -0.072 0.000 1.243 117 P CA -0.097 62.824 63.100 -0.298 0.000 0.768 117 P CB 1.294 32.841 31.700 -0.254 0.000 0.856 118 V N 4.142 124.106 119.914 0.083 0.000 2.444 118 V HA 0.211 4.300 4.120 -0.052 0.000 0.294 118 V C 0.321 176.548 176.094 0.223 0.000 1.022 118 V CA -0.441 61.960 62.300 0.168 0.000 0.850 118 V CB 1.679 33.501 31.823 -0.001 0.000 0.992 118 V HN 0.459 nan 8.190 nan 0.000 0.426 119 T N 6.014 120.633 114.554 0.109 0.000 2.871 119 T HA -0.034 4.285 4.350 -0.052 0.000 0.296 119 T C 1.215 175.924 174.700 0.015 0.000 0.998 119 T CA 0.226 62.289 62.100 -0.062 0.000 1.162 119 T CB 0.189 68.819 68.868 -0.397 0.000 0.947 119 T HN 0.917 nan 8.240 nan 0.000 0.536 120 W N 4.643 126.020 121.300 0.127 0.000 2.518 120 W HA 0.053 4.682 4.660 -0.051 0.000 0.273 120 W C 0.578 177.276 176.519 0.298 0.000 1.247 120 W CA -0.545 56.969 57.345 0.282 0.000 1.288 120 W CB -0.479 29.090 29.460 0.181 0.000 1.107 120 W HN 0.652 nan 8.180 nan 0.000 0.586 121 W N 2.139 122.974 121.300 -0.774 0.000 2.215 121 W HA 0.559 5.188 4.660 -0.052 0.000 0.342 121 W C -1.192 175.274 176.519 -0.089 0.000 1.237 121 W CA -1.578 55.327 57.345 -0.733 0.000 1.283 121 W CB 0.270 28.919 29.460 -1.352 0.000 1.131 121 W HN -0.301 nan 8.180 nan 0.000 0.606 122 L N 3.515 124.977 121.223 0.398 0.000 2.325 122 L HA 0.418 4.726 4.340 -0.052 0.000 0.278 122 L C 0.809 177.941 176.870 0.436 0.000 1.023 122 L CA -1.218 53.834 54.840 0.354 0.000 0.811 122 L CB 1.268 43.533 42.059 0.343 0.000 1.249 122 L HN 0.602 nan 8.230 nan 0.000 0.431 123 R N 2.352 123.044 120.500 0.320 0.000 2.756 123 R HA 0.099 4.408 4.340 -0.052 0.000 0.264 123 R C -0.574 175.768 176.300 0.072 0.000 1.026 123 R CA -0.185 56.050 56.100 0.226 0.000 1.121 123 R CB 0.121 30.480 30.300 0.097 0.000 0.999 123 R HN 0.628 nan 8.270 nan 0.000 0.449 124 E N 2.002 122.165 120.200 -0.063 0.000 2.345 124 E HA 0.085 4.404 4.350 -0.052 0.000 0.259 124 E C -1.751 174.703 176.600 -0.243 0.000 1.117 124 E CA -1.947 54.373 56.400 -0.133 0.000 0.913 124 E CB 0.942 30.557 29.700 -0.141 0.000 1.057 124 E HN 0.472 nan 8.360 nan 0.000 0.432 125 P HA -0.243 nan 4.420 nan 0.000 0.218 125 P C 0.410 177.668 177.300 -0.069 0.000 1.154 125 P CA 1.696 64.765 63.100 -0.052 0.000 0.872 125 P CB -0.038 31.692 31.700 0.050 0.000 0.790 126 H N -2.570 116.509 119.070 0.015 0.000 2.551 126 H HA 0.174 4.698 4.556 -0.052 0.000 0.266 126 H C 0.601 175.938 175.328 0.014 0.000 0.977 126 H CA 0.118 56.172 56.048 0.012 0.000 1.163 126 H CB -0.945 28.824 29.762 0.012 0.000 1.381 126 H HN 0.179 nan 8.280 nan 0.000 0.581 127 Q N 0.878 120.465 119.800 -0.355 0.000 2.819 127 Q HA 0.173 4.482 4.340 -0.052 0.000 0.392 127 Q C 0.187 176.134 176.000 -0.088 0.000 1.088 127 Q CA -0.331 55.376 55.803 -0.160 0.000 1.062 127 Q CB 0.645 29.271 28.738 -0.186 0.000 1.369 127 Q HN 0.293 nan 8.270 nan 0.000 0.434 128 L N 0.237 121.422 121.223 -0.062 0.000 2.395 128 L HA 0.029 4.338 4.340 -0.052 0.000 0.218 128 L C 0.375 177.217 176.870 -0.047 0.000 1.130 128 L CA 1.381 56.176 54.840 -0.075 0.000 0.826 128 L CB 0.291 42.301 42.059 -0.081 0.000 0.941 128 L HN 0.333 nan 8.230 nan 0.000 0.451 129 D N -1.552 118.852 120.400 0.007 0.000 2.492 129 D HA 0.065 4.674 4.640 -0.052 0.000 0.248 129 D C -0.586 175.792 176.300 0.130 0.000 1.101 129 D CA -0.922 53.112 54.000 0.057 0.000 0.840 129 D CB 0.765 41.599 40.800 0.057 0.000 1.209 129 D HN 0.024 nan 8.370 nan 0.000 0.524 130 Y N 3.561 123.881 120.300 0.035 0.000 3.045 130 Y HA -0.307 4.214 4.550 -0.048 0.000 0.218 130 Y C 0.464 176.390 175.900 0.044 0.000 1.132 130 Y CA 0.212 58.349 58.100 0.062 0.000 0.764 130 Y CB -0.439 38.063 38.460 0.071 0.000 1.139 130 Y HN 0.405 nan 8.280 nan 0.000 0.396 131 L N 1.358 122.641 121.223 0.099 0.000 2.603 131 L HA 0.210 4.519 4.340 -0.052 0.000 0.173 131 L C 0.422 177.369 176.870 0.128 0.000 1.087 131 L CA -0.823 54.082 54.840 0.108 0.000 1.011 131 L CB 0.167 42.271 42.059 0.074 0.000 1.695 131 L HN 0.456 nan 8.230 nan 0.000 0.494 132 Q N -0.491 119.377 119.800 0.113 0.000 2.288 132 Q HA 0.369 4.678 4.340 -0.052 0.000 0.258 132 Q C -1.241 174.832 176.000 0.122 0.000 0.957 132 Q CA -0.657 55.216 55.803 0.117 0.000 0.919 132 Q CB 1.103 29.898 28.738 0.094 0.000 1.185 132 Q HN 0.514 nan 8.270 nan 0.000 0.408 133 E N 0.026 120.286 120.200 0.100 0.000 7.598 133 E HA -0.092 4.227 4.350 -0.052 0.000 0.448 133 E C -2.579 173.993 176.600 -0.046 0.000 0.412 133 E CA 0.018 56.472 56.400 0.090 0.000 0.756 133 E CB -1.190 28.657 29.700 0.245 0.000 0.964 133 E HN 0.691 nan 8.360 nan 0.000 0.262 134 P HA 0.226 nan 4.420 nan 0.000 0.272 134 P C -0.289 176.775 177.300 -0.393 0.000 1.230 134 P CA -0.108 62.753 63.100 -0.398 0.000 0.788 134 P CB 0.651 32.116 31.700 -0.391 0.000 0.949 135 D N -0.241 119.940 120.400 -0.365 0.000 2.727 135 D HA 0.074 4.683 4.640 -0.052 0.000 0.264 135 D C 0.791 176.963 176.300 -0.214 0.000 1.101 135 D CA -0.642 52.973 54.000 -0.642 0.000 1.122 135 D CB 0.202 40.732 40.800 -0.451 0.000 1.390 135 D HN 0.101 nan 8.370 nan 0.000 0.606 136 V N -0.345 119.510 119.914 -0.100 0.000 2.490 136 V HA -0.118 3.971 4.120 -0.052 0.000 0.250 136 V C 1.907 178.252 176.094 0.417 0.000 1.061 136 V CA 1.540 63.990 62.300 0.249 0.000 1.064 136 V CB -0.920 31.165 31.823 0.438 0.000 0.670 136 V HN 0.506 nan 8.190 nan 0.000 0.461 137 F N 0.832 120.914 119.950 0.219 0.000 2.128 137 F HA -0.095 4.400 4.527 -0.053 0.000 0.295 137 F C 2.322 178.155 175.800 0.055 0.000 1.100 137 F CA 2.304 60.317 58.000 0.022 0.000 1.260 137 F CB -0.618 38.217 39.000 -0.276 0.000 1.009 137 F HN 0.501 nan 8.300 nan 0.000 0.476 138 H N -0.483 118.565 119.070 -0.037 0.000 2.321 138 H HA -0.152 4.373 4.556 -0.053 0.000 0.300 138 H C 1.856 177.158 175.328 -0.043 0.000 1.087 138 H CA 2.449 58.420 56.048 -0.128 0.000 1.319 138 H CB -0.368 29.283 29.762 -0.186 0.000 1.379 138 H HN 0.173 nan 8.280 nan 0.000 0.501 139 D N 0.038 120.586 120.400 0.247 0.000 2.103 139 D HA -0.105 4.504 4.640 -0.052 0.000 0.199 139 D C 2.360 178.816 176.300 0.261 0.000 0.978 139 D CA 1.024 55.276 54.000 0.419 0.000 0.829 139 D CB -0.270 40.755 40.800 0.376 0.000 0.981 139 D HN 0.394 nan 8.370 nan 0.000 0.464 140 L N -0.702 120.617 121.223 0.160 0.000 2.022 140 L HA -0.037 4.271 4.340 -0.052 0.000 0.204 140 L C 2.259 179.141 176.870 0.020 0.000 1.076 140 L CA 0.800 55.702 54.840 0.103 0.000 0.749 140 L CB -0.246 41.952 42.059 0.231 0.000 0.903 140 L HN -0.061 nan 8.230 nan 0.000 0.439 141 F N 0.496 120.323 119.950 -0.205 0.000 2.126 141 F HA -0.141 4.354 4.527 -0.054 0.000 0.299 141 F C 2.081 177.685 175.800 -0.328 0.000 1.096 141 F CA 1.793 59.547 58.000 -0.410 0.000 1.255 141 F CB -0.569 37.684 39.000 -1.245 0.000 0.997 141 F HN 0.112 nan 8.300 nan 0.000 0.479 142 G N -1.365 107.236 108.800 -0.330 0.000 2.408 142 G HA2 -0.187 3.741 3.960 -0.052 0.000 0.217 142 G HA3 -0.187 3.741 3.960 -0.052 0.000 0.217 142 G C 1.427 175.984 174.900 -0.572 0.000 1.150 142 G CA 1.120 45.910 45.100 -0.517 0.000 0.776 142 G HN 0.490 nan 8.290 nan 0.000 0.542 143 H N -1.048 117.803 119.070 -0.366 0.000 2.481 143 H HA 0.145 4.670 4.556 -0.051 0.000 0.291 143 H C 2.782 177.827 175.328 -0.470 0.000 1.009 143 H CA 0.529 56.295 56.048 -0.469 0.000 1.282 143 H CB 0.050 29.300 29.762 -0.853 0.000 1.457 143 H HN 0.134 nan 8.280 nan 0.000 0.525 144 V N 2.219 121.952 119.914 -0.301 0.000 2.380 144 V HA -0.165 3.923 4.120 -0.052 0.000 0.251 144 V C -0.654 175.252 176.094 -0.314 0.000 1.063 144 V CA 1.886 64.005 62.300 -0.303 0.000 1.055 144 V CB -1.394 30.305 31.823 -0.208 0.000 0.657 144 V HN 0.281 nan 8.190 nan 0.000 0.455 145 P HA -0.129 nan 4.420 nan 0.000 0.218 145 P C 1.817 178.878 177.300 -0.398 0.000 1.148 145 P CA 1.033 63.815 63.100 -0.531 0.000 0.822 145 P CB -0.042 30.978 31.700 -1.135 0.000 0.784 146 L N -1.215 119.813 121.223 -0.325 0.000 2.376 146 L HA -0.017 4.292 4.340 -0.052 0.000 0.219 146 L C 1.873 178.577 176.870 -0.277 0.000 1.133 146 L CA 1.241 55.857 54.840 -0.374 0.000 0.816 146 L CB -1.118 40.540 42.059 -0.668 0.000 0.933 146 L HN -0.080 nan 8.230 nan 0.000 0.449 147 L N -1.242 119.843 121.223 -0.230 0.000 2.450 147 L HA -0.183 4.126 4.340 -0.052 0.000 0.224 147 L C 2.164 178.920 176.870 -0.191 0.000 1.149 147 L CA 0.434 55.128 54.840 -0.243 0.000 0.816 147 L CB -0.384 41.447 42.059 -0.380 0.000 0.932 147 L HN 0.272 nan 8.230 nan 0.000 0.449 148 I N 0.113 120.569 120.570 -0.190 0.000 2.916 148 I HA -0.176 3.963 4.170 -0.052 0.000 0.267 148 I C 1.039 177.074 176.117 -0.136 0.000 1.263 148 I CA 0.661 61.873 61.300 -0.147 0.000 1.471 148 I CB -0.265 37.638 38.000 -0.162 0.000 1.089 148 I HN 0.225 nan 8.210 nan 0.000 0.468 149 N N 0.817 119.410 118.700 -0.179 0.000 2.426 149 N HA 0.203 4.912 4.740 -0.052 0.000 0.257 149 N C -1.620 173.816 175.510 -0.122 0.000 1.002 149 N CA -1.641 51.301 53.050 -0.180 0.000 0.942 149 N CB 1.230 39.503 38.487 -0.356 0.000 1.112 149 N HN -0.071 nan 8.380 nan 0.000 0.499 150 P HA -0.138 nan 4.420 nan 0.000 0.222 150 P C 0.956 178.218 177.300 -0.063 0.000 1.147 150 P CA 0.830 63.900 63.100 -0.050 0.000 0.790 150 P CB 0.376 32.053 31.700 -0.038 0.000 0.780 151 V N -0.596 119.275 119.914 -0.071 0.000 2.379 151 V HA -0.182 3.907 4.120 -0.052 0.000 0.245 151 V C 2.446 178.559 176.094 0.032 0.000 1.044 151 V CA 1.495 63.761 62.300 -0.057 0.000 1.036 151 V CB -1.438 30.397 31.823 0.021 0.000 0.664 151 V HN -0.035 nan 8.190 nan 0.000 0.453 152 F N 1.725 121.543 119.950 -0.219 0.000 2.134 152 F HA -0.100 4.395 4.527 -0.052 0.000 0.299 152 F C 2.290 178.063 175.800 -0.045 0.000 1.097 152 F CA 1.319 59.193 58.000 -0.210 0.000 1.264 152 F CB -0.520 38.075 39.000 -0.674 0.000 1.001 152 F HN 0.066 nan 8.300 nan 0.000 0.479 153 A N 0.001 122.727 122.820 -0.156 0.000 1.933 153 A HA -0.204 4.085 4.320 -0.052 0.000 0.218 153 A C 1.949 179.579 177.584 0.077 0.000 1.175 153 A CA 2.038 53.926 52.037 -0.248 0.000 0.628 153 A CB -0.998 17.894 19.000 -0.180 0.000 0.814 153 A HN 0.437 nan 8.150 nan 0.000 0.444 154 D N -1.788 118.682 120.400 0.117 0.000 2.178 154 D HA -0.132 4.477 4.640 -0.052 0.000 0.202 154 D C 1.627 178.178 176.300 0.418 0.000 0.974 154 D CA 1.423 55.556 54.000 0.223 0.000 0.841 154 D CB -0.434 40.341 40.800 -0.043 0.000 0.953 154 D HN 0.622 nan 8.370 nan 0.000 0.478 155 Y N 1.571 122.019 120.300 0.247 0.000 2.114 155 Y HA -0.157 4.362 4.550 -0.051 0.000 0.284 155 Y C 2.092 178.059 175.900 0.111 0.000 1.143 155 Y CA 1.306 59.539 58.100 0.221 0.000 1.135 155 Y CB -0.624 37.853 38.460 0.029 0.000 0.980 155 Y HN -0.090 nan 8.280 nan 0.000 0.499 156 L N 0.346 121.400 121.223 -0.282 0.000 2.079 156 L HA -0.234 4.075 4.340 -0.052 0.000 0.210 156 L C 2.604 179.592 176.870 0.198 0.000 1.081 156 L CA 2.116 56.834 54.840 -0.202 0.000 0.752 156 L CB -0.642 41.285 42.059 -0.220 0.000 0.896 156 L HN 0.399 nan 8.230 nan 0.000 0.433 157 E N 0.239 120.650 120.200 0.352 0.000 2.077 157 E HA -0.226 4.093 4.350 -0.052 0.000 0.193 157 E C 2.150 178.823 176.600 0.121 0.000 0.989 157 E CA 1.223 57.796 56.400 0.288 0.000 0.800 157 E CB 0.033 29.893 29.700 0.268 0.000 0.746 157 E HN 0.446 nan 8.360 nan 0.000 0.452 158 A N 0.113 122.999 122.820 0.110 0.000 1.968 158 A HA -0.149 4.140 4.320 -0.052 0.000 0.217 158 A C 2.004 179.512 177.584 -0.125 0.000 1.169 158 A CA 1.184 53.215 52.037 -0.010 0.000 0.638 158 A CB -0.822 18.170 19.000 -0.013 0.000 0.812 158 A HN 0.594 nan 8.150 nan 0.000 0.446 159 Y N 0.884 121.045 120.300 -0.231 0.000 2.145 159 Y HA -0.088 4.432 4.550 -0.051 0.000 0.286 159 Y C 2.385 178.208 175.900 -0.128 0.000 1.145 159 Y CA 1.625 59.592 58.100 -0.223 0.000 1.148 159 Y CB -0.748 37.534 38.460 -0.298 0.000 0.981 159 Y HN 0.220 nan 8.280 nan 0.000 0.507 160 G N 0.237 109.061 108.800 0.039 0.000 2.446 160 G HA2 -0.284 3.645 3.960 -0.052 0.000 0.217 160 G HA3 -0.284 3.645 3.960 -0.052 0.000 0.217 160 G C 1.682 176.478 174.900 -0.174 0.000 1.168 160 G CA 1.100 46.204 45.100 0.007 0.000 0.771 160 G HN 0.394 nan 8.290 nan 0.000 0.551 161 K N 0.095 120.406 120.400 -0.149 0.000 2.063 161 K HA -0.060 4.228 4.320 -0.052 0.000 0.208 161 K C 2.721 179.164 176.600 -0.262 0.000 1.048 161 K CA 1.001 57.189 56.287 -0.165 0.000 0.928 161 K CB -0.396 32.031 32.500 -0.122 0.000 0.713 161 K HN 0.289 nan 8.250 nan 0.000 0.442 162 G N 0.369 108.940 108.800 -0.381 0.000 2.422 162 G HA2 -0.191 3.738 3.960 -0.052 0.000 0.218 162 G HA3 -0.191 3.738 3.960 -0.052 0.000 0.218 162 G C 1.492 176.082 174.900 -0.517 0.000 1.140 162 G CA 0.888 45.717 45.100 -0.452 0.000 0.775 162 G HN 0.425 nan 8.290 nan 0.000 0.545 163 G N 0.475 108.748 108.800 -0.878 0.000 2.394 163 G HA2 -0.105 3.824 3.960 -0.052 0.000 0.215 163 G HA3 -0.105 3.824 3.960 -0.052 0.000 0.215 163 G C 1.754 176.227 174.900 -0.712 0.000 1.165 163 G CA 1.022 45.210 45.100 -1.521 0.000 0.784 163 G HN 0.281 nan 8.290 nan 0.000 0.535 164 V N 0.805 120.514 119.914 -0.341 0.000 2.324 164 V HA -0.216 3.873 4.120 -0.052 0.000 0.250 164 V C 2.722 178.765 176.094 -0.085 0.000 1.060 164 V CA 2.266 64.517 62.300 -0.082 0.000 1.042 164 V CB -0.338 31.448 31.823 -0.061 0.000 0.650 164 V HN 0.378 nan 8.190 nan 0.000 0.450 165 K N 0.017 120.341 120.400 -0.128 0.000 2.365 165 K HA 0.203 4.492 4.320 -0.052 0.000 0.197 165 K C 0.978 177.559 176.600 -0.031 0.000 1.042 165 K CA 0.507 56.753 56.287 -0.069 0.000 0.987 165 K CB -0.062 32.397 32.500 -0.070 0.000 0.779 165 K HN 0.464 nan 8.250 nan 0.000 0.484 166 A N 1.874 124.654 122.820 -0.068 0.000 2.520 166 A HA 0.009 4.298 4.320 -0.052 0.000 0.245 166 A C 0.391 177.940 177.584 -0.059 0.000 1.072 166 A CA 0.339 52.352 52.037 -0.041 0.000 0.761 166 A CB 0.228 19.092 19.000 -0.226 0.000 1.004 166 A HN 0.249 nan 8.150 nan 0.000 0.499 167 K N 2.172 122.553 120.400 -0.031 0.000 2.443 167 K HA 0.316 4.604 4.320 -0.052 0.000 0.200 167 K C 0.798 177.370 176.600 -0.047 0.000 1.278 167 K CA 0.564 56.836 56.287 -0.026 0.000 0.925 167 K CB 0.218 32.725 32.500 0.010 0.000 1.225 167 K HN 0.731 nan 8.250 nan 0.000 0.514 168 A N 2.266 125.065 122.820 -0.034 0.000 2.567 168 A HA 0.052 4.340 4.320 -0.052 0.000 0.240 168 A C 0.009 177.541 177.584 -0.086 0.000 1.053 168 A CA -0.137 51.886 52.037 -0.024 0.000 0.755 168 A CB -0.209 18.843 19.000 0.085 0.000 0.978 168 A HN 0.310 nan 8.150 nan 0.000 0.507 169 L N 3.261 124.461 121.223 -0.039 0.000 2.559 169 L HA 0.427 4.736 4.340 -0.052 0.000 0.274 169 L C 1.304 178.146 176.870 -0.045 0.000 1.205 169 L CA 2.097 56.913 54.840 -0.040 0.000 0.907 169 L CB 0.163 42.211 42.059 -0.018 0.000 1.153 169 L HN 1.539 nan 8.230 nan 0.000 0.490 170 G N 2.680 111.444 108.800 -0.059 0.000 2.218 170 G HA2 -0.260 3.668 3.960 -0.052 0.000 0.216 170 G HA3 -0.260 3.668 3.960 -0.052 0.000 0.216 170 G C 0.916 175.762 174.900 -0.090 0.000 0.994 170 G CA 0.310 45.384 45.100 -0.044 0.000 0.637 170 G HN 1.193 nan 8.290 nan 0.000 0.505 171 A N 0.439 123.108 122.820 -0.252 0.000 1.902 171 A HA 0.326 4.614 4.320 -0.052 0.000 0.217 171 A C 2.435 179.892 177.584 -0.211 0.000 1.181 171 A CA 1.907 53.601 52.037 -0.571 0.000 0.623 171 A CB -0.395 17.980 19.000 -1.041 0.000 0.818 171 A HN 0.831 nan 8.150 nan 0.000 0.443 172 L N -0.678 120.498 121.223 -0.079 0.000 2.046 172 L HA -0.123 4.186 4.340 -0.052 0.000 0.208 172 L C -0.460 176.488 176.870 0.131 0.000 1.077 172 L CA 1.462 56.348 54.840 0.078 0.000 0.747 172 L CB -1.414 40.692 42.059 0.078 0.000 0.896 172 L HN 0.237 nan 8.230 nan 0.000 0.432 173 P HA -0.129 nan 4.420 nan 0.000 0.217 173 P C 1.836 179.247 177.300 0.184 0.000 1.151 173 P CA 1.390 64.553 63.100 0.105 0.000 0.828 173 P CB 0.034 31.757 31.700 0.038 0.000 0.788 174 M N -1.586 118.116 119.600 0.170 0.000 2.117 174 M HA -0.116 4.332 4.480 -0.052 0.000 0.262 174 M C 1.981 178.491 176.300 0.350 0.000 1.065 174 M CA 1.724 57.166 55.300 0.237 0.000 1.114 174 M CB -0.888 31.855 32.600 0.238 0.000 1.361 174 M HN -0.076 nan 8.290 nan 0.000 0.408 175 L N -0.404 121.041 121.223 0.369 0.000 2.156 175 L HA -0.073 4.236 4.340 -0.052 0.000 0.208 175 L C 2.804 180.067 176.870 0.654 0.000 1.095 175 L CA 0.674 55.836 54.840 0.538 0.000 0.770 175 L CB -0.771 41.526 42.059 0.397 0.000 0.914 175 L HN 0.278 nan 8.230 nan 0.000 0.439 176 A N 0.394 123.513 122.820 0.499 0.000 1.930 176 A HA -0.180 4.109 4.320 -0.052 0.000 0.217 176 A C 2.369 180.290 177.584 0.561 0.000 1.175 176 A CA 1.278 53.613 52.037 0.496 0.000 0.627 176 A CB -0.347 18.876 19.000 0.372 0.000 0.815 176 A HN 0.305 nan 8.150 nan 0.000 0.443 177 R N -1.108 119.721 120.500 0.548 0.000 2.075 177 R HA -0.051 4.258 4.340 -0.052 0.000 0.232 177 R C 2.094 178.737 176.300 0.572 0.000 1.126 177 R CA 1.291 57.732 56.100 0.568 0.000 0.963 177 R CB -0.511 30.098 30.300 0.515 0.000 0.858 177 R HN 0.482 nan 8.270 nan 0.000 0.435 178 L N -0.126 121.428 121.223 0.551 0.000 2.017 178 L HA -0.194 4.114 4.340 -0.052 0.000 0.208 178 L C 2.050 179.273 176.870 0.588 0.000 1.073 178 L CA 1.720 56.901 54.840 0.569 0.000 0.745 178 L CB -0.658 41.796 42.059 0.658 0.000 0.894 178 L HN 0.117 nan 8.230 nan 0.000 0.432 179 Y N -1.134 119.426 120.300 0.432 0.000 2.181 179 Y HA -0.306 4.214 4.550 -0.051 0.000 0.288 179 Y C 2.429 178.507 175.900 0.297 0.000 1.146 179 Y CA 2.286 60.525 58.100 0.232 0.000 1.164 179 Y CB -0.549 38.027 38.460 0.193 0.000 0.982 179 Y HN 0.424 nan 8.280 nan 0.000 0.515 180 W N 0.008 121.412 121.300 0.174 0.000 2.358 180 W HA -0.289 4.338 4.660 -0.056 0.000 0.303 180 W C 0.945 177.452 176.519 -0.019 0.000 1.208 180 W CA 1.914 59.190 57.345 -0.116 0.000 1.274 180 W CB -0.773 28.202 29.460 -0.808 0.000 1.138 180 W HN 0.220 nan 8.180 nan 0.000 0.515 181 Y N 0.632 121.176 120.300 0.407 0.000 2.490 181 Y HA -0.091 4.428 4.550 -0.052 0.000 0.281 181 Y C 2.290 178.372 175.900 0.302 0.000 1.174 181 Y CA 1.176 59.507 58.100 0.385 0.000 1.295 181 Y CB 0.100 38.803 38.460 0.405 0.000 1.062 181 Y HN -0.096 nan 8.280 nan 0.000 0.522 182 T N -5.691 109.075 114.554 0.355 0.000 3.447 182 T HA -0.001 4.318 4.350 -0.052 0.000 0.218 182 T C 1.652 176.393 174.700 0.068 0.000 0.972 182 T CA 0.542 62.852 62.100 0.350 0.000 1.264 182 T CB -0.815 68.371 68.868 0.530 0.000 1.284 182 T HN -0.138 nan 8.240 nan 0.000 0.361 183 V N 2.683 122.638 119.914 0.069 0.000 2.332 183 V HA -0.119 3.970 4.120 -0.052 0.000 0.248 183 V C 2.894 178.783 176.094 -0.341 0.000 1.055 183 V CA 2.132 64.395 62.300 -0.062 0.000 1.038 183 V CB -0.746 30.751 31.823 -0.544 0.000 0.651 183 V HN 0.512 nan 8.190 nan 0.000 0.450 184 E N -0.984 118.941 120.200 -0.457 0.000 2.102 184 E HA 0.031 4.350 4.350 -0.052 0.000 0.190 184 E C 1.380 177.293 176.600 -1.144 0.000 0.971 184 E CA 1.038 57.016 56.400 -0.703 0.000 0.821 184 E CB -0.024 29.270 29.700 -0.678 0.000 0.777 184 E HN 0.666 nan 8.360 nan 0.000 0.460 185 F N 0.371 120.025 119.950 -0.493 0.000 2.764 185 F HA 0.350 4.844 4.527 -0.054 0.000 0.310 185 F C 0.992 176.708 175.800 -0.139 0.000 1.124 185 F CA -0.497 57.319 58.000 -0.308 0.000 1.252 185 F CB 0.950 39.751 39.000 -0.331 0.000 1.010 185 F HN -0.165 nan 8.300 nan 0.000 0.518 186 G N 1.434 109.992 108.800 -0.402 0.000 2.483 186 G HA2 0.497 4.426 3.960 -0.052 0.000 0.248 186 G HA3 0.497 4.426 3.960 -0.052 0.000 0.248 186 G C -0.499 174.123 174.900 -0.463 0.000 1.248 186 G CA -0.202 44.590 45.100 -0.513 0.000 0.838 186 G HN 0.123 nan 8.290 nan 0.000 0.566 187 L N 0.962 122.204 121.223 0.031 0.000 2.319 187 L HA 0.669 4.978 4.340 -0.052 0.000 0.267 187 L C -0.283 176.733 176.870 0.243 0.000 1.011 187 L CA -0.987 53.900 54.840 0.078 0.000 0.818 187 L CB 2.216 44.287 42.059 0.019 0.000 1.316 187 L HN 0.471 nan 8.230 nan 0.000 0.432 188 I N 1.251 121.888 120.570 0.112 0.000 2.569 188 I HA 0.362 4.501 4.170 -0.052 0.000 0.290 188 I C -1.010 175.063 176.117 -0.074 0.000 1.088 188 I CA -0.468 60.810 61.300 -0.037 0.000 1.047 188 I CB 1.960 39.809 38.000 -0.253 0.000 1.237 188 I HN 0.533 nan 8.210 nan 0.000 0.421 189 N N 4.517 123.167 118.700 -0.083 0.000 2.514 189 N HA 0.421 5.130 4.740 -0.052 0.000 0.277 189 N C -0.798 174.657 175.510 -0.092 0.000 1.126 189 N CA 0.151 53.158 53.050 -0.072 0.000 0.978 189 N CB 1.122 39.578 38.487 -0.051 0.000 1.106 189 N HN 0.735 nan 8.380 nan 0.000 0.461 190 T N 0.112 114.622 114.554 -0.073 0.000 2.883 190 T HA 0.512 4.831 4.350 -0.052 0.000 0.296 190 T C -2.048 172.621 174.700 -0.052 0.000 1.117 190 T CA -1.563 60.495 62.100 -0.070 0.000 1.006 190 T CB 1.622 70.451 68.868 -0.065 0.000 1.191 190 T HN 0.144 nan 8.240 nan 0.000 0.508 191 P HA 0.099 nan 4.420 nan 0.000 0.219 191 P C 1.092 178.372 177.300 -0.033 0.000 1.146 191 P CA 1.062 64.141 63.100 -0.035 0.000 0.808 191 P CB -0.135 31.547 31.700 -0.030 0.000 0.779 192 A N -1.380 121.420 122.820 -0.034 0.000 2.307 192 A HA 0.552 4.841 4.320 -0.052 0.000 0.218 192 A C 0.973 178.536 177.584 -0.036 0.000 1.228 192 A CA 0.625 52.643 52.037 -0.031 0.000 0.857 192 A CB -0.579 18.405 19.000 -0.027 0.000 0.897 192 A HN 0.319 nan 8.150 nan 0.000 0.495 193 G N -1.527 107.248 108.800 -0.041 0.000 2.381 193 G HA2 0.239 4.168 3.960 -0.052 0.000 0.672 193 G HA3 0.239 4.168 3.960 -0.052 0.000 0.672 193 G C -0.483 174.384 174.900 -0.054 0.000 1.324 193 G CA -0.385 44.687 45.100 -0.047 0.000 0.975 193 G HN 0.660 nan 8.290 nan 0.000 0.593 194 M N 0.798 120.361 119.600 -0.061 0.000 2.252 194 M HA 0.570 5.019 4.480 -0.052 0.000 0.348 194 M C 0.635 176.892 176.300 -0.073 0.000 1.334 194 M CA 0.328 55.587 55.300 -0.069 0.000 1.071 194 M CB 0.204 32.755 32.600 -0.082 0.000 1.763 194 M HN 0.641 nan 8.290 nan 0.000 0.452 195 R N 4.247 124.706 120.500 -0.067 0.000 2.922 195 R HA 0.698 5.007 4.340 -0.052 0.000 0.256 195 R C -1.228 175.033 176.300 -0.065 0.000 1.138 195 R CA -0.810 55.250 56.100 -0.066 0.000 0.995 195 R CB 1.097 31.369 30.300 -0.048 0.000 1.226 195 R HN 0.783 nan 8.270 nan 0.000 0.481 196 I N 1.006 121.525 120.570 -0.086 0.000 2.530 196 I HA 0.315 4.454 4.170 -0.052 0.000 0.297 196 I C 0.195 176.253 176.117 -0.097 0.000 1.011 196 I CA -0.485 60.735 61.300 -0.133 0.000 1.107 196 I CB 1.649 39.513 38.000 -0.227 0.000 1.285 196 I HN 0.739 nan 8.210 nan 0.000 0.436 197 Y N 2.458 122.626 120.300 -0.219 0.000 2.540 197 Y HA 0.536 5.054 4.550 -0.053 0.000 0.257 197 Y C 0.757 176.438 175.900 -0.365 0.000 1.090 197 Y CA -0.741 57.205 58.100 -0.256 0.000 1.242 197 Y CB -0.243 38.186 38.460 -0.051 0.000 1.325 197 Y HN 0.417 nan 8.280 nan 0.000 0.544 198 G N 1.319 109.652 108.800 -0.777 0.000 2.378 198 G HA2 0.373 4.302 3.960 -0.052 0.000 0.255 198 G HA3 0.373 4.302 3.960 -0.052 0.000 0.255 198 G C 0.829 175.280 174.900 -0.748 0.000 1.270 198 G CA 0.086 44.721 45.100 -0.774 0.000 0.876 198 G HN 0.605 nan 8.290 nan 0.000 0.521 199 A N 2.442 124.795 122.820 -0.779 0.000 1.969 199 A HA 0.066 4.355 4.320 -0.052 0.000 0.218 199 A C 2.563 179.647 177.584 -0.833 0.000 1.169 199 A CA 2.031 53.511 52.037 -0.928 0.000 0.635 199 A CB -0.559 17.520 19.000 -1.534 0.000 0.810 199 A HN 0.953 nan 8.150 nan 0.000 0.445 200 G N -0.420 107.882 108.800 -0.830 0.000 2.471 200 G HA2 -0.055 3.874 3.960 -0.052 0.000 0.219 200 G HA3 -0.055 3.874 3.960 -0.052 0.000 0.219 200 G C 1.424 176.037 174.900 -0.478 0.000 1.125 200 G CA 1.045 45.838 45.100 -0.511 0.000 0.775 200 G HN 0.495 nan 8.290 nan 0.000 0.548 201 I N -0.204 119.972 120.570 -0.658 0.000 2.385 201 I HA 0.070 4.209 4.170 -0.052 0.000 0.244 201 I C 2.464 178.446 176.117 -0.226 0.000 1.089 201 I CA 0.302 61.428 61.300 -0.290 0.000 1.410 201 I CB -0.148 37.691 38.000 -0.269 0.000 1.117 201 I HN 0.045 nan 8.210 nan 0.000 0.429 202 L N 0.714 121.700 121.223 -0.395 0.000 2.191 202 L HA -0.165 4.144 4.340 -0.052 0.000 0.212 202 L C 2.354 179.158 176.870 -0.111 0.000 1.103 202 L CA 1.432 56.034 54.840 -0.396 0.000 0.769 202 L CB -0.556 40.949 42.059 -0.924 0.000 0.908 202 L HN 0.343 nan 8.230 nan 0.000 0.438 203 S N -2.837 112.793 115.700 -0.116 0.000 2.575 203 S HA 0.060 4.499 4.470 -0.052 0.000 0.215 203 S C 0.769 175.475 174.600 0.178 0.000 0.966 203 S CA -0.295 57.937 58.200 0.052 0.000 0.911 203 S CB 0.145 63.259 63.200 -0.143 0.000 0.780 203 S HN 0.222 nan 8.310 nan 0.000 0.514 204 S N 1.035 116.814 115.700 0.132 0.000 2.498 204 S HA 0.417 4.856 4.470 -0.052 0.000 0.317 204 S C 0.630 175.292 174.600 0.104 0.000 1.090 204 S CA -0.847 57.457 58.200 0.173 0.000 1.089 204 S CB 1.580 64.943 63.200 0.271 0.000 0.997 204 S HN 0.411 nan 8.310 nan 0.000 0.470 205 K N 3.487 123.931 120.400 0.073 0.000 2.009 205 K HA -0.131 4.158 4.320 -0.052 0.000 0.210 205 K C 2.019 178.681 176.600 0.104 0.000 1.049 205 K CA 2.367 58.687 56.287 0.055 0.000 0.929 205 K CB -0.554 31.960 32.500 0.023 0.000 0.714 205 K HN 0.729 nan 8.250 nan 0.000 0.440 206 S N 0.192 115.977 115.700 0.141 0.000 2.368 206 S HA -0.172 4.267 4.470 -0.052 0.000 0.225 206 S C 2.001 176.807 174.600 0.343 0.000 1.030 206 S CA 1.334 59.680 58.200 0.243 0.000 0.999 206 S CB -0.349 63.006 63.200 0.258 0.000 0.844 206 S HN 0.405 nan 8.310 nan 0.000 0.459 207 E N 1.677 122.038 120.200 0.268 0.000 2.106 207 E HA 0.022 4.341 4.350 -0.052 0.000 0.192 207 E C 2.176 178.903 176.600 0.211 0.000 0.984 207 E CA 1.269 57.861 56.400 0.320 0.000 0.806 207 E CB -0.728 29.119 29.700 0.246 0.000 0.750 207 E HN 0.529 nan 8.360 nan 0.000 0.458 208 S N -0.258 115.508 115.700 0.109 0.000 2.383 208 S HA -0.124 4.314 4.470 -0.052 0.000 0.229 208 S C 1.907 176.524 174.600 0.028 0.000 1.030 208 S CA 1.259 59.473 58.200 0.024 0.000 1.002 208 S CB -0.252 62.948 63.200 0.000 0.000 0.829 208 S HN 0.289 nan 8.310 nan 0.000 0.467 209 I N -0.635 119.985 120.570 0.083 0.000 2.277 209 I HA -0.126 4.013 4.170 -0.052 0.000 0.243 209 I C 2.170 178.327 176.117 0.066 0.000 1.094 209 I CA 1.156 62.492 61.300 0.061 0.000 1.393 209 I CB -0.360 37.689 38.000 0.081 0.000 1.078 209 I HN 0.259 nan 8.210 nan 0.000 0.417 210 Y N 1.893 122.198 120.300 0.008 0.000 2.181 210 Y HA -0.337 4.195 4.550 -0.029 0.000 0.288 210 Y C 2.917 178.769 175.900 -0.081 0.000 1.146 210 Y CA 1.644 59.715 58.100 -0.048 0.000 1.164 210 Y CB -0.352 38.090 38.460 -0.030 0.000 0.982 210 Y HN 0.476 nan 8.280 nan 0.000 0.515 211 C N -0.680 118.613 119.300 -0.011 0.000 2.419 211 C HA -0.049 4.380 4.460 -0.052 0.000 0.283 211 C C 2.049 176.759 174.990 -0.466 0.000 1.373 211 C CA 0.759 59.501 59.018 -0.461 0.000 1.781 211 C CB -1.621 25.733 27.740 -0.643 0.000 1.886 211 C HN 0.560 nan 8.230 nan 0.000 0.520 212 L N -0.078 120.976 121.223 -0.281 0.000 2.731 212 L HA 0.252 4.561 4.340 -0.052 0.000 0.240 212 L C 1.554 178.302 176.870 -0.203 0.000 1.120 212 L CA 0.370 55.072 54.840 -0.230 0.000 0.913 212 L CB -0.229 41.732 42.059 -0.164 0.000 1.213 212 L HN 0.161 nan 8.230 nan 0.000 0.515 213 D N -0.412 119.851 120.400 -0.229 0.000 2.379 213 D HA 0.032 4.641 4.640 -0.052 0.000 0.218 213 D C 1.109 177.258 176.300 -0.250 0.000 1.006 213 D CA 0.442 54.322 54.000 -0.199 0.000 0.893 213 D CB 0.420 41.136 40.800 -0.140 0.000 1.019 213 D HN 0.151 nan 8.370 nan 0.000 0.503 214 S N -0.017 115.436 115.700 -0.411 0.000 2.580 214 S HA 0.512 4.951 4.470 -0.052 0.000 0.274 214 S C 0.977 175.391 174.600 -0.309 0.000 1.329 214 S CA -0.270 57.655 58.200 -0.459 0.000 1.036 214 S CB 2.088 64.682 63.200 -1.011 0.000 0.919 214 S HN 0.087 nan 8.310 nan 0.000 0.515 215 A N 2.356 125.052 122.820 -0.206 0.000 2.132 215 A HA 0.192 4.481 4.320 -0.052 0.000 0.213 215 A C 2.062 179.584 177.584 -0.102 0.000 1.154 215 A CA 0.535 52.492 52.037 -0.132 0.000 0.753 215 A CB -0.768 18.179 19.000 -0.088 0.000 0.826 215 A HN 0.771 nan 8.150 nan 0.000 0.469 216 S N 0.607 116.245 115.700 -0.103 0.000 2.377 216 S HA 0.035 4.473 4.470 -0.052 0.000 0.223 216 S C -1.314 173.288 174.600 0.003 0.000 1.030 216 S CA 0.330 58.516 58.200 -0.024 0.000 0.970 216 S CB -0.945 62.279 63.200 0.041 0.000 0.830 216 S HN 0.601 nan 8.310 nan 0.000 0.473 217 P HA 0.197 nan 4.420 nan 0.000 0.272 217 P C -0.853 176.458 177.300 0.019 0.000 1.223 217 P CA -0.137 63.009 63.100 0.076 0.000 0.784 217 P CB 0.374 32.224 31.700 0.250 0.000 0.923 218 N N 2.183 120.873 118.700 -0.016 0.000 2.529 218 N HA 0.215 4.924 4.740 -0.052 0.000 0.278 218 N C 0.104 175.570 175.510 -0.073 0.000 1.146 218 N CA -0.141 52.864 53.050 -0.076 0.000 0.980 218 N CB 0.885 39.283 38.487 -0.149 0.000 1.124 218 N HN 0.320 nan 8.380 nan 0.000 0.458 219 R N 0.988 121.438 120.500 -0.083 0.000 2.388 219 R HA 0.499 4.808 4.340 -0.052 0.000 0.314 219 R C -0.943 175.280 176.300 -0.128 0.000 0.959 219 R CA -0.637 55.418 56.100 -0.075 0.000 0.851 219 R CB 1.377 31.653 30.300 -0.040 0.000 1.168 219 R HN 0.227 nan 8.270 nan 0.000 0.472 220 V N 1.667 121.449 119.914 -0.220 0.000 2.628 220 V HA 0.509 4.598 4.120 -0.052 0.000 0.306 220 V C 0.719 176.819 176.094 0.010 0.000 1.045 220 V CA -0.978 61.218 62.300 -0.174 0.000 0.905 220 V CB 2.066 33.663 31.823 -0.377 0.000 0.997 220 V HN 0.906 nan 8.190 nan 0.000 0.436 221 G N 1.724 110.563 108.800 0.065 0.000 2.441 221 G HA2 0.286 4.215 3.960 -0.052 0.000 0.243 221 G HA3 0.286 4.215 3.960 -0.052 0.000 0.243 221 G C -0.445 174.619 174.900 0.273 0.000 1.281 221 G CA -0.117 45.075 45.100 0.153 0.000 0.854 221 G HN 0.607 nan 8.290 nan 0.000 0.560 222 F N 1.995 122.058 119.950 0.188 0.000 2.623 222 F HA 0.202 4.696 4.527 -0.054 0.000 0.383 222 F C 0.235 176.090 175.800 0.091 0.000 1.077 222 F CA 0.423 58.527 58.000 0.174 0.000 1.268 222 F CB 0.784 39.851 39.000 0.112 0.000 1.053 222 F HN 0.368 nan 8.300 nan 0.000 0.571 223 D N 6.572 126.488 120.400 -0.807 0.000 2.613 223 D HA 0.064 4.673 4.640 -0.052 0.000 0.230 223 D C 0.231 176.035 176.300 -0.826 0.000 1.365 223 D CA -0.540 53.135 54.000 -0.540 0.000 0.976 223 D CB 1.237 41.911 40.800 -0.211 0.000 1.415 223 D HN 0.588 nan 8.370 nan 0.000 0.589 224 L N 4.590 125.411 121.223 -0.670 0.000 1.989 224 L HA -0.134 4.175 4.340 -0.052 0.000 0.211 224 L C 1.871 178.562 176.870 -0.300 0.000 1.071 224 L CA 1.865 56.437 54.840 -0.447 0.000 0.749 224 L CB -0.403 41.603 42.059 -0.089 0.000 0.890 224 L HN 0.522 nan 8.230 nan 0.000 0.431 225 M N -0.737 118.739 119.600 -0.206 0.000 2.175 225 M HA -0.142 4.307 4.480 -0.052 0.000 0.264 225 M C 2.421 178.682 176.300 -0.065 0.000 1.063 225 M CA 1.609 56.833 55.300 -0.126 0.000 1.119 225 M CB -1.321 31.232 32.600 -0.078 0.000 1.377 225 M HN 0.356 nan 8.290 nan 0.000 0.415 226 R N 1.328 121.772 120.500 -0.093 0.000 2.073 226 R HA -0.034 4.275 4.340 -0.052 0.000 0.234 226 R C 1.869 178.115 176.300 -0.090 0.000 1.134 226 R CA 1.672 57.770 56.100 -0.003 0.000 0.952 226 R CB -1.002 29.248 30.300 -0.084 0.000 0.850 226 R HN 0.368 nan 8.270 nan 0.000 0.433 227 I N 0.265 120.606 120.570 -0.382 0.000 2.226 227 I HA -0.247 3.892 4.170 -0.052 0.000 0.245 227 I C 2.256 178.346 176.117 -0.047 0.000 1.100 227 I CA 1.504 62.520 61.300 -0.473 0.000 1.374 227 I CB -0.213 37.379 38.000 -0.681 0.000 1.057 227 I HN 0.242 nan 8.210 nan 0.000 0.413 228 M N -0.435 119.160 119.600 -0.008 0.000 2.446 228 M HA -0.179 4.270 4.480 -0.052 0.000 0.263 228 M C 1.335 177.713 176.300 0.130 0.000 1.066 228 M CA 1.240 56.605 55.300 0.108 0.000 1.087 228 M CB -0.554 32.085 32.600 0.065 0.000 1.406 228 M HN 0.313 nan 8.290 nan 0.000 0.459 229 N N 0.379 119.152 118.700 0.122 0.000 2.328 229 N HA 0.064 4.773 4.740 -0.052 0.000 0.247 229 N C -0.994 174.660 175.510 0.239 0.000 1.165 229 N CA -0.009 53.121 53.050 0.133 0.000 0.873 229 N CB 0.663 39.208 38.487 0.096 0.000 1.125 229 N HN 0.009 nan 8.380 nan 0.000 0.513 230 T N 0.632 115.350 114.554 0.273 0.000 2.809 230 T HA 0.363 4.682 4.350 -0.052 0.000 0.284 230 T C 0.042 174.976 174.700 0.392 0.000 0.992 230 T CA -0.527 61.786 62.100 0.355 0.000 0.957 230 T CB 1.815 70.859 68.868 0.293 0.000 0.942 230 T HN 0.114 nan 8.240 nan 0.000 0.439 231 R N 1.831 122.499 120.500 0.280 0.000 2.738 231 R HA 0.416 4.725 4.340 -0.052 0.000 0.268 231 R C -0.579 175.890 176.300 0.281 0.000 1.062 231 R CA -0.303 55.890 56.100 0.155 0.000 1.158 231 R CB 0.351 30.671 30.300 0.035 0.000 1.046 231 R HN 0.737 nan 8.270 nan 0.000 0.493 232 Y N -1.914 118.346 120.300 -0.067 0.000 2.576 232 Y HA 0.628 5.146 4.550 -0.054 0.000 0.346 232 Y C -0.795 174.892 175.900 -0.355 0.000 1.018 232 Y CA -1.561 56.377 58.100 -0.270 0.000 1.050 232 Y CB 1.243 39.120 38.460 -0.972 0.000 1.280 232 Y HN 0.307 nan 8.280 nan 0.000 0.474 233 R N 2.097 122.545 120.500 -0.088 0.000 2.589 233 R HA 0.517 4.826 4.340 -0.052 0.000 0.293 233 R C 0.589 176.848 176.300 -0.068 0.000 0.963 233 R CA -0.502 55.523 56.100 -0.124 0.000 0.905 233 R CB 1.966 32.231 30.300 -0.057 0.000 1.144 233 R HN 0.976 nan 8.270 nan 0.000 0.459 234 I N -2.478 118.051 120.570 -0.068 0.000 3.462 234 I HA 0.219 4.357 4.170 -0.052 0.000 0.290 234 I C 0.053 176.206 176.117 0.061 0.000 1.236 234 I CA 0.435 61.776 61.300 0.067 0.000 1.418 234 I CB 0.403 38.455 38.000 0.086 0.000 1.102 234 I HN 0.324 nan 8.210 nan 0.000 0.441 235 D N 2.417 122.813 120.400 -0.006 0.000 2.388 235 D HA 0.182 4.791 4.640 -0.052 0.000 0.221 235 D C 0.419 176.660 176.300 -0.099 0.000 1.133 235 D CA 0.502 54.487 54.000 -0.025 0.000 0.831 235 D CB 0.683 41.478 40.800 -0.008 0.000 0.962 235 D HN 0.516 nan 8.370 nan 0.000 0.502 236 T N -3.167 111.305 114.554 -0.138 0.000 2.812 236 T HA 0.495 4.814 4.350 -0.052 0.000 0.294 236 T C -0.007 174.525 174.700 -0.281 0.000 1.159 236 T CA -0.865 61.120 62.100 -0.193 0.000 1.008 236 T CB 0.969 69.801 68.868 -0.061 0.000 1.289 236 T HN -0.228 nan 8.240 nan 0.000 0.514 237 F N 1.810 121.631 119.950 -0.215 0.000 2.545 237 F HA 0.251 4.754 4.527 -0.041 0.000 0.348 237 F C 1.520 177.209 175.800 -0.185 0.000 1.163 237 F CA -0.239 57.583 58.000 -0.296 0.000 1.331 237 F CB 0.493 39.073 39.000 -0.700 0.000 1.138 237 F HN 0.346 nan 8.300 nan 0.000 0.602 238 Q N 2.377 122.177 119.800 -0.001 0.000 2.392 238 Q HA 0.074 4.382 4.340 -0.052 0.000 0.262 238 Q C 0.631 176.602 176.000 -0.049 0.000 1.003 238 Q CA 0.131 55.821 55.803 -0.189 0.000 0.888 238 Q CB 0.707 29.033 28.738 -0.687 0.000 1.260 238 Q HN 0.670 nan 8.270 nan 0.000 0.435 239 K N 0.052 120.432 120.400 -0.033 0.000 2.352 239 K HA 0.128 4.417 4.320 -0.052 0.000 0.194 239 K C -0.091 176.480 176.600 -0.048 0.000 1.038 239 K CA 0.548 56.849 56.287 0.024 0.000 1.023 239 K CB 0.799 33.327 32.500 0.048 0.000 0.840 239 K HN 0.460 nan 8.250 nan 0.000 0.519 240 T N -0.081 114.381 114.554 -0.152 0.000 2.933 240 T HA 0.415 4.734 4.350 -0.052 0.000 0.305 240 T C -1.573 172.887 174.700 -0.400 0.000 1.092 240 T CA -0.583 61.354 62.100 -0.272 0.000 1.008 240 T CB 1.219 69.872 68.868 -0.358 0.000 1.102 240 T HN -0.097 nan 8.240 nan 0.000 0.469 241 Y N 0.988 121.157 120.300 -0.219 0.000 2.446 241 Y HA 0.669 5.183 4.550 -0.061 0.000 0.345 241 Y C -0.583 175.112 175.900 -0.341 0.000 0.984 241 Y CA -1.161 56.896 58.100 -0.072 0.000 1.058 241 Y CB 1.374 39.844 38.460 0.016 0.000 1.220 241 Y HN 0.550 nan 8.280 nan 0.000 0.455 242 F N 1.855 121.949 119.950 0.240 0.000 2.421 242 F HA 0.599 5.104 4.527 -0.037 0.000 0.337 242 F C -0.418 175.524 175.800 0.237 0.000 1.105 242 F CA -1.046 57.058 58.000 0.173 0.000 1.049 242 F CB 1.303 40.391 39.000 0.145 0.000 1.139 242 F HN 0.029 nan 8.300 nan 0.000 0.479 243 V N 5.217 125.336 119.914 0.341 0.000 2.384 243 V HA 0.407 4.496 4.120 -0.052 0.000 0.287 243 V C 0.225 176.461 176.094 0.237 0.000 1.020 243 V CA -0.848 61.596 62.300 0.240 0.000 0.850 243 V CB 1.111 32.998 31.823 0.108 0.000 0.987 243 V HN 0.622 nan 8.190 nan 0.000 0.436 244 I N 0.272 120.939 120.570 0.162 0.000 2.797 244 I HA 0.567 4.706 4.170 -0.052 0.000 0.310 244 I C 0.297 176.351 176.117 -0.105 0.000 0.990 244 I CA -0.345 60.946 61.300 -0.015 0.000 1.228 244 I CB 1.334 39.181 38.000 -0.255 0.000 1.406 244 I HN 0.379 nan 8.210 nan 0.000 0.534 245 D N 1.343 121.663 120.400 -0.133 0.000 2.392 245 D HA 0.099 4.707 4.640 -0.052 0.000 0.206 245 D C 0.200 176.367 176.300 -0.221 0.000 1.046 245 D CA 0.738 54.656 54.000 -0.136 0.000 0.865 245 D CB 0.711 41.470 40.800 -0.070 0.000 0.969 245 D HN 0.744 nan 8.370 nan 0.000 0.509 246 S N -1.544 113.970 115.700 -0.310 0.000 2.578 246 S HA 0.260 4.698 4.470 -0.052 0.000 0.272 246 S C 0.123 174.452 174.600 -0.451 0.000 1.145 246 S CA -0.745 57.234 58.200 -0.369 0.000 0.835 246 S CB 0.082 63.184 63.200 -0.164 0.000 1.104 246 S HN -0.103 nan 8.310 nan 0.000 0.458 247 F N 1.177 121.016 119.950 -0.185 0.000 2.293 247 F HA 0.135 4.632 4.527 -0.049 0.000 0.300 247 F C 2.559 178.304 175.800 -0.092 0.000 1.086 247 F CA 1.234 59.122 58.000 -0.186 0.000 1.375 247 F CB -0.011 38.928 39.000 -0.101 0.000 1.045 247 F HN 0.688 nan 8.300 nan 0.000 0.516 248 K N 0.803 121.261 120.400 0.097 0.000 2.147 248 K HA -0.251 4.038 4.320 -0.052 0.000 0.205 248 K C 2.178 178.831 176.600 0.089 0.000 1.049 248 K CA 1.345 57.706 56.287 0.125 0.000 0.936 248 K CB -0.182 32.365 32.500 0.078 0.000 0.722 248 K HN 0.341 nan 8.250 nan 0.000 0.446 249 Q N 0.396 120.170 119.800 -0.043 0.000 2.119 249 Q HA -0.170 4.139 4.340 -0.052 0.000 0.201 249 Q C 2.058 177.926 176.000 -0.220 0.000 0.972 249 Q CA 1.011 56.755 55.803 -0.100 0.000 0.847 249 Q CB -0.017 28.634 28.738 -0.144 0.000 0.903 249 Q HN 0.297 nan 8.270 nan 0.000 0.433 250 L N 0.329 121.345 121.223 -0.345 0.000 2.027 250 L HA -0.087 4.222 4.340 -0.052 0.000 0.206 250 L C 2.142 178.892 176.870 -0.201 0.000 1.074 250 L CA 1.655 56.165 54.840 -0.549 0.000 0.745 250 L CB -0.846 40.790 42.059 -0.704 0.000 0.898 250 L HN 0.360 nan 8.230 nan 0.000 0.433 251 F N 0.551 120.461 119.950 -0.067 0.000 2.102 251 F HA -0.244 4.252 4.527 -0.053 0.000 0.298 251 F C 2.139 178.024 175.800 0.141 0.000 1.105 251 F CA 1.968 60.056 58.000 0.146 0.000 1.239 251 F CB -0.458 38.615 39.000 0.122 0.000 0.991 251 F HN 0.185 nan 8.300 nan 0.000 0.474 252 D N 0.583 121.012 120.400 0.050 0.000 2.265 252 D HA -0.151 4.458 4.640 -0.052 0.000 0.208 252 D C 2.316 178.602 176.300 -0.023 0.000 0.977 252 D CA 1.203 55.197 54.000 -0.010 0.000 0.871 252 D CB -0.563 40.301 40.800 0.107 0.000 0.925 252 D HN 0.426 nan 8.370 nan 0.000 0.485 253 A N 0.443 123.289 122.820 0.044 0.000 2.019 253 A HA -0.138 4.151 4.320 -0.052 0.000 0.219 253 A C 2.239 180.000 177.584 0.294 0.000 1.164 253 A CA 2.034 54.199 52.037 0.213 0.000 0.644 253 A CB -0.748 18.465 19.000 0.355 0.000 0.805 253 A HN 0.363 nan 8.150 nan 0.000 0.449 254 T N -3.165 111.461 114.554 0.119 0.000 3.148 254 T HA 0.396 4.715 4.350 -0.052 0.000 0.253 254 T C 1.658 176.245 174.700 -0.188 0.000 1.134 254 T CA 0.996 63.077 62.100 -0.032 0.000 1.051 254 T CB -0.121 68.626 68.868 -0.202 0.000 0.959 254 T HN 0.460 nan 8.240 nan 0.000 0.525 255 A N 2.739 125.465 122.820 -0.158 0.000 1.865 255 A HA 0.168 4.457 4.320 -0.052 0.000 0.217 255 A C -0.869 176.692 177.584 -0.038 0.000 1.191 255 A CA 0.346 52.306 52.037 -0.128 0.000 0.623 255 A CB -1.802 17.159 19.000 -0.065 0.000 0.826 255 A HN 0.519 nan 8.150 nan 0.000 0.444 256 P HA 0.234 nan 4.420 nan 0.000 0.269 256 P C -0.672 176.673 177.300 0.076 0.000 1.217 256 P CA -0.120 63.030 63.100 0.083 0.000 0.783 256 P CB 0.268 32.047 31.700 0.132 0.000 0.898 257 D N 0.363 120.787 120.400 0.040 0.000 2.304 257 D HA 0.045 4.654 4.640 -0.052 0.000 0.250 257 D C 0.198 176.565 176.300 0.112 0.000 1.107 257 D CA -0.015 53.983 54.000 -0.004 0.000 0.885 257 D CB 0.053 40.843 40.800 -0.016 0.000 1.192 257 D HN 0.308 nan 8.370 nan 0.000 0.436 258 F N 2.046 121.849 119.950 -0.244 0.000 2.661 258 F HA 0.031 4.527 4.527 -0.052 0.000 0.298 258 F C 2.399 177.751 175.800 -0.747 0.000 1.137 258 F CA -0.065 57.624 58.000 -0.519 0.000 1.454 258 F CB 0.183 38.771 39.000 -0.686 0.000 1.103 258 F HN 0.531 nan 8.300 nan 0.000 0.577 259 A N 1.963 124.679 122.820 -0.174 0.000 1.896 259 A HA -0.237 4.051 4.320 -0.052 0.000 0.220 259 A C -0.217 177.332 177.584 -0.059 0.000 1.206 259 A CA 1.975 53.990 52.037 -0.037 0.000 0.647 259 A CB -2.106 16.930 19.000 0.060 0.000 0.828 259 A HN 0.197 nan 8.150 nan 0.000 0.455 260 P HA -0.084 nan 4.420 nan 0.000 0.221 260 P C 1.466 178.719 177.300 -0.078 0.000 1.150 260 P CA 0.908 63.981 63.100 -0.044 0.000 0.800 260 P CB -0.212 31.470 31.700 -0.030 0.000 0.787 261 L N -1.970 119.138 121.223 -0.192 0.000 2.109 261 L HA -0.128 4.181 4.340 -0.052 0.000 0.207 261 L C 2.882 179.685 176.870 -0.111 0.000 1.086 261 L CA 1.482 56.193 54.840 -0.215 0.000 0.760 261 L CB -1.448 40.375 42.059 -0.392 0.000 0.910 261 L HN -0.070 nan 8.230 nan 0.000 0.437 262 Y N 0.423 120.717 120.300 -0.010 0.000 2.181 262 Y HA -0.225 4.294 4.550 -0.053 0.000 0.288 262 Y C 2.581 178.481 175.900 -0.001 0.000 1.146 262 Y CA 0.565 58.666 58.100 0.002 0.000 1.164 262 Y CB -0.305 38.172 38.460 0.028 0.000 0.982 262 Y HN 0.083 nan 8.280 nan 0.000 0.515 263 L N -0.162 121.153 121.223 0.153 0.000 2.093 263 L HA -0.228 4.081 4.340 -0.052 0.000 0.208 263 L C 2.605 179.502 176.870 0.045 0.000 1.085 263 L CA 1.263 56.154 54.840 0.085 0.000 0.755 263 L CB -0.556 41.541 42.059 0.063 0.000 0.904 263 L HN 0.293 nan 8.230 nan 0.000 0.435 264 Q N 0.350 120.164 119.800 0.023 0.000 2.170 264 Q HA -0.159 4.150 4.340 -0.052 0.000 0.203 264 Q C 2.087 178.089 176.000 0.004 0.000 0.976 264 Q CA 1.252 57.056 55.803 0.003 0.000 0.858 264 Q CB 0.134 28.863 28.738 -0.016 0.000 0.907 264 Q HN 0.536 nan 8.270 nan 0.000 0.433 265 L N -0.822 120.413 121.223 0.020 0.000 2.554 265 L HA 0.195 4.504 4.340 -0.052 0.000 0.225 265 L C 2.189 179.067 176.870 0.014 0.000 1.104 265 L CA 0.266 55.113 54.840 0.012 0.000 0.866 265 L CB -0.139 41.937 42.059 0.028 0.000 1.047 265 L HN 0.142 nan 8.230 nan 0.000 0.468 266 A N 0.315 123.154 122.820 0.032 0.000 1.997 266 A HA -0.235 4.053 4.320 -0.052 0.000 0.221 266 A C 1.613 179.195 177.584 -0.002 0.000 1.172 266 A CA 2.113 54.165 52.037 0.024 0.000 0.645 266 A CB -0.269 18.751 19.000 0.035 0.000 0.813 266 A HN 0.388 nan 8.150 nan 0.000 0.454 267 D N -1.039 119.353 120.400 -0.013 0.000 2.398 267 D HA 0.365 4.974 4.640 -0.052 0.000 0.210 267 D C 0.601 176.870 176.300 -0.051 0.000 1.094 267 D CA 0.590 54.573 54.000 -0.028 0.000 0.839 267 D CB 0.046 40.832 40.800 -0.023 0.000 0.963 267 D HN 0.424 nan 8.370 nan 0.000 0.506 268 A N 1.508 124.291 122.820 -0.062 0.000 2.462 268 A HA 0.220 4.509 4.320 -0.052 0.000 0.243 268 A C 0.545 178.048 177.584 -0.135 0.000 1.076 268 A CA -0.277 51.695 52.037 -0.108 0.000 0.773 268 A CB 0.079 19.009 19.000 -0.116 0.000 1.010 268 A HN 0.137 nan 8.150 nan 0.000 0.493 269 Q N 2.599 122.286 119.800 -0.188 0.000 2.286 269 Q HA 0.527 4.836 4.340 -0.052 0.000 0.257 269 Q C -2.537 173.296 176.000 -0.278 0.000 0.941 269 Q CA -1.783 53.908 55.803 -0.188 0.000 0.912 269 Q CB 0.685 29.311 28.738 -0.187 0.000 1.192 269 Q HN 0.501 nan 8.270 nan 0.000 0.410 270 P HA 0.023 nan 4.420 nan 0.000 0.274 270 P C -1.032 176.170 177.300 -0.164 0.000 1.237 270 P CA -0.369 62.629 63.100 -0.171 0.000 0.793 270 P CB 0.519 32.203 31.700 -0.027 0.000 0.977 271 W N 0.432 121.751 121.300 0.033 0.000 2.190 271 W HA 0.367 5.002 4.660 -0.042 0.000 0.330 271 W C 1.407 177.954 176.519 0.047 0.000 1.299 271 W CA -0.256 57.112 57.345 0.038 0.000 1.215 271 W CB 0.306 29.797 29.460 0.051 0.000 1.147 271 W HN 0.388 nan 8.180 nan 0.000 0.563 272 G N 0.788 109.772 108.800 0.306 0.000 2.594 272 G HA2 0.316 4.245 3.960 -0.052 0.000 0.243 272 G HA3 0.316 4.245 3.960 -0.052 0.000 0.243 272 G C 0.799 175.816 174.900 0.194 0.000 1.229 272 G CA -0.092 45.118 45.100 0.183 0.000 0.843 272 G HN 0.777 nan 8.290 nan 0.000 0.578 273 A N 0.399 123.311 122.820 0.153 0.000 2.121 273 A HA 0.181 4.470 4.320 -0.052 0.000 0.218 273 A C 2.169 179.821 177.584 0.113 0.000 1.154 273 A CA 1.792 53.938 52.037 0.182 0.000 0.679 273 A CB -0.099 19.003 19.000 0.170 0.000 0.795 273 A HN 1.077 nan 8.150 nan 0.000 0.458 274 G N -0.951 107.897 108.800 0.080 0.000 3.159 274 G HA2 0.274 4.202 3.960 -0.052 0.000 0.232 274 G HA3 0.274 4.202 3.960 -0.052 0.000 0.232 274 G C -0.381 174.529 174.900 0.016 0.000 1.116 274 G CA -0.141 44.982 45.100 0.038 0.000 0.767 274 G HN 0.310 nan 8.290 nan 0.000 0.547 275 D N 0.361 120.787 120.400 0.044 0.000 2.344 275 D HA 0.358 4.967 4.640 -0.052 0.000 0.244 275 D C 0.148 176.365 176.300 -0.138 0.000 1.134 275 D CA 0.150 54.159 54.000 0.014 0.000 0.930 275 D CB 1.822 42.722 40.800 0.168 0.000 1.175 275 D HN 0.019 nan 8.370 nan 0.000 0.437 276 I N 0.974 121.431 120.570 -0.188 0.000 2.406 276 I HA 0.414 4.553 4.170 -0.052 0.000 0.290 276 I C 0.065 175.904 176.117 -0.462 0.000 0.999 276 I CA -0.863 60.267 61.300 -0.283 0.000 1.124 276 I CB 1.679 39.577 38.000 -0.171 0.000 1.289 276 I HN 0.268 nan 8.210 nan 0.000 0.441 277 A N 7.639 130.030 122.820 -0.715 0.000 2.293 277 A HA 0.580 4.868 4.320 -0.052 0.000 0.302 277 A C -1.778 175.600 177.584 -0.344 0.000 1.119 277 A CA -1.429 50.063 52.037 -0.907 0.000 0.823 277 A CB 0.263 18.508 19.000 -1.258 0.000 1.097 277 A HN 0.542 nan 8.150 nan 0.000 0.491 278 P HA -0.149 nan 4.420 nan 0.000 0.217 278 P C 0.268 177.539 177.300 -0.048 0.000 1.151 278 P CA 1.447 64.521 63.100 -0.043 0.000 0.849 278 P CB 0.189 31.917 31.700 0.045 0.000 0.787 279 D N -1.351 119.018 120.400 -0.052 0.000 2.342 279 D HA 0.039 4.647 4.640 -0.052 0.000 0.221 279 D C -0.004 176.262 176.300 -0.056 0.000 1.101 279 D CA 0.270 54.249 54.000 -0.034 0.000 0.837 279 D CB -0.161 40.638 40.800 -0.001 0.000 0.938 279 D HN 0.192 nan 8.370 nan 0.000 0.508 280 D N 0.615 120.954 120.400 -0.102 0.000 2.362 280 D HA 0.186 4.795 4.640 -0.052 0.000 0.242 280 D C 0.449 176.713 176.300 -0.060 0.000 1.132 280 D CA 0.068 54.013 54.000 -0.092 0.000 0.907 280 D CB 1.575 42.287 40.800 -0.146 0.000 1.195 280 D HN 0.004 nan 8.370 nan 0.000 0.429 281 L N 1.572 122.772 121.223 -0.038 0.000 2.287 281 L HA 0.380 4.689 4.340 -0.052 0.000 0.287 281 L C -0.151 176.694 176.870 -0.042 0.000 1.022 281 L CA -0.971 53.852 54.840 -0.029 0.000 0.814 281 L CB 1.524 43.579 42.059 -0.006 0.000 1.217 281 L HN 0.152 nan 8.230 nan 0.000 0.420 282 V N 1.810 121.692 119.914 -0.053 0.000 2.667 282 V HA 0.488 4.577 4.120 -0.052 0.000 0.308 282 V C -0.291 175.771 176.094 -0.053 0.000 1.048 282 V CA -1.133 61.127 62.300 -0.067 0.000 0.928 282 V CB 1.978 33.751 31.823 -0.084 0.000 1.004 282 V HN 0.571 nan 8.190 nan 0.000 0.444 283 L N 3.650 124.839 121.223 -0.056 0.000 2.513 283 L HA 0.249 4.558 4.340 -0.052 0.000 0.272 283 L C 1.559 178.399 176.870 -0.050 0.000 1.187 283 L CA 0.939 55.749 54.840 -0.050 0.000 0.895 283 L CB -0.272 41.754 42.059 -0.055 0.000 1.147 283 L HN 1.008 nan 8.230 nan 0.000 0.483 284 N N 3.803 122.477 118.700 -0.043 0.000 2.091 284 N HA -0.071 4.638 4.740 -0.052 0.000 0.193 284 N C 0.120 175.605 175.510 -0.042 0.000 1.021 284 N CA 1.724 54.750 53.050 -0.040 0.000 0.862 284 N CB 0.145 38.612 38.487 -0.034 0.000 1.018 284 N HN 0.941 nan 8.380 nan 0.000 0.429 285 A N 0.000 122.792 122.820 -0.047 0.000 2.254 285 A HA 0.000 4.289 4.320 -0.052 0.000 0.244 285 A CA 0.000 52.008 52.037 -0.049 0.000 0.836 285 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 285 A HN 0.000 nan 8.150 nan 0.000 0.486