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 1urh_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTWFVGADWL AEHIDDPEIQ IIDARMASPG QEDRNVAQEY LNGHIPGAVF DATA SEQUENCE FDIEALSDHT SPLPHMLPRP ETFAVAMREL GVNQDKHLIV YDEGNLFSAP DATA SEQUENCE RAWWMLRTFG VEKVSILGGG LAGWQRDDLL LEEGAVELPE GEFNAAFNPE DATA SEQUENCE AVVKVTDVLL ASHENTAQII DARPAARFNA EVDEXXXXLR RGHIPGALNV DATA SEQUENCE PWTELVREGE LKTTDELDAI FFGRGVSYDK PIIVSXGSGV TAAVVLLALA DATA SEQUENCE TLDVPNVKLY DGAWSEW 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.657 174.700 -0.072 0.000 1.109 2 T CA 0.000 62.047 62.100 -0.089 0.000 1.349 2 T CB 0.000 68.798 68.868 -0.117 0.000 0.612 3 T N 1.250 115.702 114.554 -0.170 0.000 2.841 3 T HA 0.561 4.911 4.350 -0.000 0.000 0.283 3 T C -0.644 173.917 174.700 -0.232 0.000 1.000 3 T CA -0.563 61.509 62.100 -0.047 0.000 0.977 3 T CB 0.829 69.709 68.868 0.020 0.000 0.979 3 T HN 0.727 nan 8.240 nan 0.000 0.446 4 W N 3.131 124.441 121.300 0.016 0.000 3.220 4 W HA 0.418 5.078 4.660 -0.000 0.000 0.328 4 W C -0.082 176.268 176.519 -0.282 0.000 1.205 4 W CA -0.732 56.508 57.345 -0.175 0.000 1.773 4 W CB 0.149 29.349 29.460 -0.434 0.000 1.086 4 W HN 0.496 nan 8.180 nan 0.000 0.622 5 F N 0.467 120.439 119.950 0.037 0.000 2.408 5 F HA 0.504 5.031 4.527 -0.000 0.000 0.325 5 F C 0.590 176.348 175.800 -0.070 0.000 1.082 5 F CA -1.417 56.586 58.000 0.004 0.000 1.032 5 F CB 0.802 39.811 39.000 0.014 0.000 1.259 5 F HN -0.411 nan 8.300 nan 0.000 0.503 6 V N -0.622 119.386 119.914 0.155 0.000 2.876 6 V HA 0.920 5.040 4.120 -0.000 0.000 0.312 6 V C -0.261 175.923 176.094 0.151 0.000 1.085 6 V CA -0.863 61.419 62.300 -0.030 0.000 0.945 6 V CB 1.094 32.750 31.823 -0.278 0.000 1.017 6 V HN 0.899 nan 8.190 nan 0.000 0.428 7 G N 1.464 110.362 108.800 0.163 0.000 2.507 7 G HA2 0.549 4.509 3.960 -0.000 0.000 0.271 7 G HA3 0.549 4.509 3.960 -0.000 0.000 0.271 7 G C 0.943 176.057 174.900 0.357 0.000 1.189 7 G CA -0.151 45.088 45.100 0.233 0.000 0.859 7 G HN 1.642 nan 8.290 nan 0.000 0.542 8 A N 0.930 123.953 122.820 0.338 0.000 1.883 8 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 8 A C 2.008 179.795 177.584 0.337 0.000 1.186 8 A CA 2.142 54.455 52.037 0.459 0.000 0.624 8 A CB -0.502 18.704 19.000 0.345 0.000 0.822 8 A HN 0.674 nan 8.150 nan 0.000 0.444 9 D N -1.323 119.198 120.400 0.201 0.000 2.133 9 D HA -0.256 4.383 4.640 -0.000 0.000 0.192 9 D C 1.701 178.130 176.300 0.215 0.000 1.001 9 D CA 1.809 55.891 54.000 0.136 0.000 0.844 9 D CB -0.510 40.362 40.800 0.119 0.000 0.944 9 D HN 0.829 nan 8.370 nan 0.000 0.447 10 W N 1.392 122.777 121.300 0.143 0.000 2.408 10 W HA -0.100 4.560 4.660 -0.001 0.000 0.311 10 W C 2.287 178.973 176.519 0.278 0.000 1.190 10 W CA 0.553 58.020 57.345 0.203 0.000 1.321 10 W CB -0.504 29.067 29.460 0.184 0.000 1.143 10 W HN -0.092 nan 8.180 nan 0.000 0.501 11 L N 1.891 123.515 121.223 0.668 0.000 2.013 11 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 11 L C 2.472 179.502 176.870 0.267 0.000 1.073 11 L CA 2.908 58.029 54.840 0.470 0.000 0.753 11 L CB -1.529 40.840 42.059 0.516 0.000 0.890 11 L HN 0.129 nan 8.230 nan 0.000 0.432 12 A N -0.757 122.284 122.820 0.369 0.000 1.865 12 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 12 A C 2.047 179.640 177.584 0.015 0.000 1.191 12 A CA 1.874 54.059 52.037 0.246 0.000 0.623 12 A CB -0.797 18.227 19.000 0.041 0.000 0.826 12 A HN 0.637 nan 8.150 nan 0.000 0.444 13 E N -1.072 119.061 120.200 -0.113 0.000 2.510 13 E HA -0.126 4.224 4.350 -0.000 0.000 0.202 13 E C 0.288 176.534 176.600 -0.590 0.000 1.072 13 E CA 0.571 56.781 56.400 -0.317 0.000 0.883 13 E CB -0.128 29.346 29.700 -0.377 0.000 0.818 13 E HN 0.730 nan 8.360 nan 0.000 0.548 14 H N -1.276 117.600 119.070 -0.325 0.000 3.367 14 H HA 0.070 4.626 4.556 -0.000 0.000 0.257 14 H C 1.380 176.599 175.328 -0.183 0.000 1.201 14 H CA -0.231 55.593 56.048 -0.373 0.000 1.102 14 H CB 0.518 29.794 29.762 -0.809 0.000 1.656 14 H HN 0.106 nan 8.280 nan 0.000 0.662 15 I N 1.342 121.921 120.570 0.015 0.000 2.502 15 I HA -0.209 3.961 4.170 -0.000 0.000 0.258 15 I C 1.368 177.514 176.117 0.048 0.000 1.172 15 I CA 1.639 62.979 61.300 0.067 0.000 1.430 15 I CB 0.105 38.181 38.000 0.127 0.000 1.086 15 I HN 0.060 nan 8.210 nan 0.000 0.440 16 D N -0.301 120.112 120.400 0.021 0.000 2.379 16 D HA -0.010 4.630 4.640 -0.000 0.000 0.208 16 D C 0.236 176.553 176.300 0.028 0.000 1.065 16 D CA 0.055 54.069 54.000 0.023 0.000 0.848 16 D CB -0.137 40.667 40.800 0.007 0.000 0.949 16 D HN 0.341 nan 8.370 nan 0.000 0.509 17 D N 1.471 121.892 120.400 0.034 0.000 2.487 17 D HA -0.050 4.589 4.640 -0.000 0.000 0.243 17 D C -1.308 175.024 176.300 0.053 0.000 1.154 17 D CA -1.074 52.961 54.000 0.057 0.000 0.876 17 D CB 1.532 42.391 40.800 0.098 0.000 1.161 17 D HN 0.068 nan 8.370 nan 0.000 0.478 18 P HA -0.059 nan 4.420 nan 0.000 0.229 18 P C 0.221 177.561 177.300 0.067 0.000 1.160 18 P CA 0.746 63.880 63.100 0.056 0.000 0.777 18 P CB 0.287 32.016 31.700 0.048 0.000 0.814 19 E N -0.829 119.415 120.200 0.074 0.000 2.489 19 E HA 0.100 4.450 4.350 -0.000 0.000 0.193 19 E C 0.392 177.064 176.600 0.121 0.000 1.057 19 E CA -0.002 56.454 56.400 0.094 0.000 0.866 19 E CB -0.103 29.657 29.700 0.100 0.000 0.916 19 E HN 0.254 nan 8.360 nan 0.000 0.500 20 I N 0.739 121.365 120.570 0.093 0.000 2.750 20 I HA 0.260 4.430 4.170 -0.000 0.000 0.308 20 I C -0.534 175.644 176.117 0.101 0.000 1.016 20 I CA -0.707 60.649 61.300 0.094 0.000 1.098 20 I CB 1.845 39.867 38.000 0.037 0.000 1.279 20 I HN -0.171 nan 8.210 nan 0.000 0.454 21 Q N 4.029 123.900 119.800 0.118 0.000 2.327 21 Q HA 0.576 4.915 4.340 -0.000 0.000 0.265 21 Q C -1.861 174.217 176.000 0.129 0.000 0.993 21 Q CA -0.440 55.432 55.803 0.115 0.000 0.885 21 Q CB 1.950 30.756 28.738 0.113 0.000 1.379 21 Q HN 0.539 nan 8.270 nan 0.000 0.408 22 I N 3.950 124.602 120.570 0.136 0.000 2.428 22 I HA 0.429 4.599 4.170 -0.000 0.000 0.296 22 I C -0.244 175.967 176.117 0.158 0.000 0.985 22 I CA -0.915 60.497 61.300 0.186 0.000 1.260 22 I CB 1.155 39.287 38.000 0.220 0.000 1.389 22 I HN 0.477 nan 8.210 nan 0.000 0.484 23 I N 4.427 125.051 120.570 0.089 0.000 2.410 23 I HA 0.206 4.376 4.170 -0.000 0.000 0.286 23 I C -0.393 175.439 176.117 -0.476 0.000 1.009 23 I CA -0.346 60.890 61.300 -0.107 0.000 1.111 23 I CB 1.538 39.422 38.000 -0.193 0.000 1.262 23 I HN 0.586 nan 8.210 nan 0.000 0.443 24 D N 6.064 126.177 120.400 -0.478 0.000 2.365 24 D HA 0.360 5.000 4.640 -0.000 0.000 0.237 24 D C 0.359 176.489 176.300 -0.282 0.000 1.190 24 D CA -0.046 53.490 54.000 -0.774 0.000 0.867 24 D CB 1.640 42.361 40.800 -0.132 0.000 1.050 24 D HN 0.682 nan 8.370 nan 0.000 0.491 25 A N 4.894 127.529 122.820 -0.308 0.000 2.500 25 A HA 0.084 4.404 4.320 -0.000 0.000 0.267 25 A C 0.950 178.576 177.584 0.071 0.000 1.290 25 A CA -0.488 51.515 52.037 -0.057 0.000 0.928 25 A CB -0.048 18.899 19.000 -0.089 0.000 1.066 25 A HN 0.648 nan 8.150 nan 0.000 0.516 26 R N 0.047 120.640 120.500 0.156 0.000 2.756 26 R HA 0.444 4.784 4.340 -0.000 0.000 0.264 26 R C -0.176 176.298 176.300 0.289 0.000 1.026 26 R CA 0.400 56.646 56.100 0.244 0.000 1.121 26 R CB -0.055 30.409 30.300 0.273 0.000 0.999 26 R HN 0.499 nan 8.270 nan 0.000 0.449 27 M N -0.941 118.824 119.600 0.276 0.000 2.660 27 M HA 0.517 4.997 4.480 -0.000 0.000 0.281 27 M C -1.729 174.718 176.300 0.244 0.000 1.131 27 M CA -0.905 54.553 55.300 0.264 0.000 0.858 27 M CB 1.909 34.634 32.600 0.209 0.000 1.732 27 M HN 0.695 nan 8.290 nan 0.000 0.516 28 A N 1.783 124.710 122.820 0.178 0.000 2.371 28 A HA 0.667 4.987 4.320 -0.000 0.000 0.257 28 A C 0.340 177.957 177.584 0.056 0.000 1.089 28 A CA 0.051 52.136 52.037 0.080 0.000 0.794 28 A CB 0.314 19.361 19.000 0.077 0.000 1.029 28 A HN 1.129 nan 8.150 nan 0.000 0.488 29 S N 2.716 118.315 115.700 -0.168 0.000 2.564 29 S HA 0.424 4.894 4.470 -0.000 0.000 0.278 29 S C -2.417 172.206 174.600 0.037 0.000 1.333 29 S CA -0.919 57.170 58.200 -0.186 0.000 1.048 29 S CB 0.239 63.219 63.200 -0.366 0.000 0.900 29 S HN 0.464 nan 8.310 nan 0.000 0.505 30 P HA 0.245 nan 4.420 nan 0.000 0.270 30 P C 1.035 178.379 177.300 0.073 0.000 1.227 30 P CA 1.312 64.490 63.100 0.130 0.000 0.788 30 P CB 0.045 31.848 31.700 0.172 0.000 0.926 31 G N 0.464 109.300 108.800 0.059 0.000 2.143 31 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.248 31 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.248 31 G C 0.271 175.189 174.900 0.030 0.000 0.991 31 G CA -0.114 45.011 45.100 0.040 0.000 0.689 31 G HN 0.602 nan 8.290 nan 0.000 0.522 32 Q N -0.750 119.071 119.800 0.035 0.000 2.139 32 Q HA 0.180 4.520 4.340 -0.000 0.000 0.301 32 Q C 0.919 176.942 176.000 0.038 0.000 0.874 32 Q CA -0.202 55.617 55.803 0.027 0.000 1.116 32 Q CB 0.610 29.357 28.738 0.015 0.000 1.278 32 Q HN 0.645 nan 8.270 nan 0.000 0.426 33 E N 0.769 120.992 120.200 0.038 0.000 2.520 33 E HA -0.156 4.193 4.350 -0.000 0.000 0.201 33 E C 0.557 177.177 176.600 0.033 0.000 1.122 33 E CA 0.433 56.857 56.400 0.040 0.000 0.896 33 E CB 0.256 29.977 29.700 0.034 0.000 0.891 33 E HN 0.241 nan 8.360 nan 0.000 0.533 34 D N -0.123 120.295 120.400 0.030 0.000 2.340 34 D HA 0.034 4.674 4.640 -0.000 0.000 0.220 34 D C -0.114 176.203 176.300 0.029 0.000 1.039 34 D CA 0.267 54.282 54.000 0.025 0.000 0.866 34 D CB 0.339 41.151 40.800 0.020 0.000 0.913 34 D HN 0.061 nan 8.370 nan 0.000 0.523 35 R N -0.577 119.946 120.500 0.038 0.000 2.873 35 R HA 0.478 4.818 4.340 -0.000 0.000 0.264 35 R C -0.748 175.583 176.300 0.053 0.000 1.026 35 R CA -0.819 55.308 56.100 0.044 0.000 1.002 35 R CB 1.089 31.420 30.300 0.051 0.000 1.174 35 R HN -0.174 nan 8.270 nan 0.000 0.488 36 N N 0.646 119.377 118.700 0.052 0.000 2.765 36 N HA 0.032 4.771 4.740 -0.000 0.000 0.277 36 N C 0.908 176.449 175.510 0.052 0.000 1.750 36 N CA -0.216 52.866 53.050 0.054 0.000 0.827 36 N CB 0.824 39.333 38.487 0.036 0.000 1.200 36 N HN 0.513 nan 8.380 nan 0.000 0.494 37 V N -0.438 119.530 119.914 0.090 0.000 2.357 37 V HA -0.341 3.779 4.120 -0.000 0.000 0.257 37 V C 1.994 178.025 176.094 -0.106 0.000 1.082 37 V CA 2.331 64.689 62.300 0.096 0.000 1.078 37 V CB -1.276 30.706 31.823 0.264 0.000 0.663 37 V HN 0.414 nan 8.190 nan 0.000 0.455 38 A N -0.269 122.487 122.820 -0.107 0.000 1.858 38 A HA -0.266 4.054 4.320 -0.000 0.000 0.216 38 A C 2.245 179.716 177.584 -0.189 0.000 1.190 38 A CA 2.445 54.261 52.037 -0.368 0.000 0.617 38 A CB -0.834 18.167 19.000 0.002 0.000 0.827 38 A HN 0.661 nan 8.150 nan 0.000 0.443 39 Q N 0.051 119.819 119.800 -0.054 0.000 1.985 39 Q HA -0.238 4.102 4.340 -0.000 0.000 0.207 39 Q C 1.855 177.842 176.000 -0.022 0.000 0.996 39 Q CA 2.542 58.334 55.803 -0.019 0.000 0.851 39 Q CB -0.540 28.199 28.738 0.001 0.000 0.921 39 Q HN 0.749 nan 8.270 nan 0.000 0.418 40 E N -1.163 119.031 120.200 -0.011 0.000 2.108 40 E HA -0.299 4.050 4.350 -0.000 0.000 0.203 40 E C 1.843 178.462 176.600 0.030 0.000 1.022 40 E CA 1.539 57.949 56.400 0.016 0.000 0.823 40 E CB -0.534 29.192 29.700 0.042 0.000 0.744 40 E HN 0.506 nan 8.360 nan 0.000 0.456 41 Y N 1.446 121.653 120.300 -0.156 0.000 2.081 41 Y HA -0.272 4.278 4.550 -0.001 0.000 0.280 41 Y C 1.972 177.933 175.900 0.101 0.000 1.163 41 Y CA 1.685 59.712 58.100 -0.123 0.000 1.135 41 Y CB -0.530 37.600 38.460 -0.549 0.000 0.970 41 Y HN -0.043 nan 8.280 nan 0.000 0.498 42 L N 0.394 121.505 121.223 -0.187 0.000 2.012 42 L HA -0.313 4.026 4.340 -0.000 0.000 0.210 42 L C 2.104 178.884 176.870 -0.149 0.000 1.073 42 L CA 1.739 56.458 54.840 -0.201 0.000 0.748 42 L CB -0.794 41.225 42.059 -0.067 0.000 0.891 42 L HN 0.290 nan 8.230 nan 0.000 0.431 43 N N 0.094 118.742 118.700 -0.086 0.000 2.430 43 N HA -0.035 4.705 4.740 -0.000 0.000 0.186 43 N C 0.675 176.128 175.510 -0.096 0.000 1.032 43 N CA 1.147 54.155 53.050 -0.070 0.000 0.893 43 N CB -0.082 38.388 38.487 -0.028 0.000 0.957 43 N HN 0.408 nan 8.380 nan 0.000 0.442 44 G N -0.326 108.403 108.800 -0.118 0.000 2.387 44 G HA2 0.450 4.410 3.960 -0.000 0.000 0.309 44 G HA3 0.450 4.410 3.960 -0.000 0.000 0.309 44 G C -1.820 173.063 174.900 -0.029 0.000 1.641 44 G CA -0.787 44.233 45.100 -0.134 0.000 0.904 44 G HN 0.469 nan 8.290 nan 0.000 0.661 45 H N -0.310 118.743 119.070 -0.027 0.000 2.987 45 H HA 0.605 5.161 4.556 -0.000 0.000 0.316 45 H C -0.716 174.608 175.328 -0.007 0.000 1.380 45 H CA -1.267 54.809 56.048 0.046 0.000 1.160 45 H CB 0.285 30.099 29.762 0.086 0.000 1.865 45 H HN 0.543 nan 8.280 nan 0.000 0.521 46 I N 2.391 123.027 120.570 0.111 0.000 2.813 46 I HA 0.124 4.294 4.170 -0.000 0.000 0.287 46 I C -1.879 174.344 176.117 0.178 0.000 1.196 46 I CA -1.738 59.470 61.300 -0.153 0.000 1.421 46 I CB 0.674 38.223 38.000 -0.751 0.000 1.365 46 I HN 0.464 nan 8.210 nan 0.000 0.591 47 P HA 0.052 nan 4.420 nan 0.000 0.269 47 P C 0.605 177.998 177.300 0.154 0.000 1.252 47 P CA 0.534 63.729 63.100 0.159 0.000 0.780 47 P CB 0.661 32.439 31.700 0.131 0.000 0.829 48 G N 2.875 111.796 108.800 0.201 0.000 2.238 48 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.217 48 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.217 48 G C 0.314 175.312 174.900 0.163 0.000 0.996 48 G CA -0.056 45.137 45.100 0.155 0.000 0.632 48 G HN 0.810 nan 8.290 nan 0.000 0.503 49 A N 0.752 123.698 122.820 0.211 0.000 2.492 49 A HA 0.638 4.958 4.320 -0.000 0.000 0.254 49 A C 0.811 178.494 177.584 0.164 0.000 1.091 49 A CA 0.576 52.754 52.037 0.236 0.000 0.768 49 A CB 0.323 19.599 19.000 0.460 0.000 1.028 49 A HN 1.803 nan 8.150 nan 0.000 0.498 50 V N 0.665 120.631 119.914 0.087 0.000 2.612 50 V HA 0.644 4.763 4.120 -0.000 0.000 0.301 50 V C -0.026 175.961 176.094 -0.178 0.000 1.046 50 V CA -1.008 61.294 62.300 0.003 0.000 0.946 50 V CB 1.075 32.908 31.823 0.017 0.000 1.003 50 V HN 0.686 nan 8.190 nan 0.000 0.459 51 F N 4.376 123.903 119.950 -0.704 0.000 2.471 51 F HA 0.448 4.974 4.527 -0.001 0.000 0.365 51 F C -0.261 175.363 175.800 -0.292 0.000 1.095 51 F CA -1.716 55.831 58.000 -0.755 0.000 1.174 51 F CB 0.488 38.882 39.000 -1.009 0.000 1.105 51 F HN 0.555 nan 8.300 nan 0.000 0.535 52 F N 6.149 125.711 119.950 -0.647 0.000 2.384 52 F HA 0.201 4.728 4.527 0.000 0.000 0.359 52 F C 0.136 175.406 175.800 -0.883 0.000 1.143 52 F CA -0.820 56.826 58.000 -0.590 0.000 1.216 52 F CB -0.151 38.652 39.000 -0.329 0.000 1.512 52 F HN 0.415 nan 8.300 nan 0.000 0.573 53 D N 5.533 125.236 120.400 -1.162 0.000 2.508 53 D HA 0.119 4.759 4.640 -0.000 0.000 0.224 53 D C 1.642 177.627 176.300 -0.525 0.000 1.171 53 D CA 0.261 53.691 54.000 -0.949 0.000 1.006 53 D CB 0.048 40.414 40.800 -0.724 0.000 1.073 53 D HN 0.579 nan 8.370 nan 0.000 0.513 54 I N 1.479 121.836 120.570 -0.356 0.000 2.182 54 I HA -0.353 3.817 4.170 -0.000 0.000 0.248 54 I C 2.136 178.191 176.117 -0.103 0.000 1.073 54 I CA 1.160 62.354 61.300 -0.176 0.000 1.335 54 I CB -0.110 37.858 38.000 -0.053 0.000 1.031 54 I HN 0.404 nan 8.210 nan 0.000 0.420 55 E N 1.211 121.379 120.200 -0.052 0.000 2.051 55 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 55 E C 1.841 178.480 176.600 0.066 0.000 0.991 55 E CA 1.716 58.160 56.400 0.074 0.000 0.799 55 E CB -0.175 29.585 29.700 0.101 0.000 0.748 55 E HN 0.466 nan 8.360 nan 0.000 0.449 56 A N -0.335 122.472 122.820 -0.023 0.000 2.302 56 A HA 0.193 4.513 4.320 -0.000 0.000 0.219 56 A C 1.153 178.686 177.584 -0.085 0.000 1.243 56 A CA 0.029 52.081 52.037 0.025 0.000 0.856 56 A CB -0.177 18.801 19.000 -0.037 0.000 0.893 56 A HN 0.283 nan 8.150 nan 0.000 0.491 57 L N -0.741 120.380 121.223 -0.169 0.000 2.906 57 L HA 0.191 4.531 4.340 -0.000 0.000 0.255 57 L C 0.159 176.921 176.870 -0.180 0.000 1.166 57 L CA -0.121 54.594 54.840 -0.207 0.000 0.977 57 L CB 0.517 42.401 42.059 -0.292 0.000 1.313 57 L HN 0.132 nan 8.230 nan 0.000 0.549 58 S N 0.022 115.580 115.700 -0.238 0.000 2.610 58 S HA 0.133 4.603 4.470 -0.000 0.000 0.273 58 S C -0.131 174.147 174.600 -0.536 0.000 1.274 58 S CA -0.467 57.577 58.200 -0.261 0.000 1.023 58 S CB 1.544 64.661 63.200 -0.139 0.000 0.962 58 S HN 0.089 nan 8.310 nan 0.000 0.523 59 D N 1.036 121.200 120.400 -0.393 0.000 2.346 59 D HA -0.002 4.638 4.640 -0.000 0.000 0.260 59 D C 0.809 176.830 176.300 -0.464 0.000 1.252 59 D CA 0.098 53.844 54.000 -0.423 0.000 0.895 59 D CB 0.234 40.809 40.800 -0.375 0.000 1.097 59 D HN 0.527 nan 8.370 nan 0.000 0.489 60 H N 2.407 121.370 119.070 -0.179 0.000 2.529 60 H HA -0.035 4.521 4.556 -0.000 0.000 0.277 60 H C 1.560 176.782 175.328 -0.176 0.000 0.999 60 H CA 0.671 56.620 56.048 -0.166 0.000 1.256 60 H CB 0.050 29.749 29.762 -0.105 0.000 1.402 60 H HN 0.395 nan 8.280 nan 0.000 0.566 61 T N 0.731 115.227 114.554 -0.097 0.000 2.746 61 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 61 T C 1.188 175.793 174.700 -0.157 0.000 1.039 61 T CA 0.638 62.714 62.100 -0.040 0.000 1.142 61 T CB -0.133 68.788 68.868 0.090 0.000 0.866 61 T HN 0.206 nan 8.240 nan 0.000 0.444 62 S N 2.256 117.581 115.700 -0.625 0.000 2.558 62 S HA 0.071 4.541 4.470 -0.000 0.000 0.288 62 S C -1.002 173.356 174.600 -0.404 0.000 1.318 62 S CA -1.017 56.593 58.200 -0.982 0.000 1.056 62 S CB 0.927 63.263 63.200 -1.441 0.000 0.853 62 S HN 0.354 nan 8.310 nan 0.000 0.505 63 P HA 0.031 nan 4.420 nan 0.000 0.217 63 P C -0.101 177.116 177.300 -0.137 0.000 1.154 63 P CA 0.573 63.619 63.100 -0.090 0.000 0.841 63 P CB -0.012 31.704 31.700 0.026 0.000 0.790 64 L N 2.304 123.419 121.223 -0.181 0.000 2.439 64 L HA 0.275 4.615 4.340 -0.000 0.000 0.269 64 L C -1.751 174.976 176.870 -0.238 0.000 1.179 64 L CA -1.666 53.072 54.840 -0.170 0.000 0.828 64 L CB -0.975 41.001 42.059 -0.139 0.000 1.106 64 L HN 0.016 nan 8.230 nan 0.000 0.467 65 P HA 0.025 nan 4.420 nan 0.000 0.274 65 P C -0.601 176.499 177.300 -0.333 0.000 1.256 65 P CA -0.245 62.626 63.100 -0.381 0.000 0.795 65 P CB 0.317 31.729 31.700 -0.480 0.000 1.038 66 H N -1.574 117.437 119.070 -0.099 0.000 2.445 66 H HA -0.142 4.414 4.556 -0.000 0.000 0.322 66 H C 0.311 175.563 175.328 -0.127 0.000 1.053 66 H CA 0.604 56.591 56.048 -0.103 0.000 1.109 66 H CB -1.783 27.930 29.762 -0.082 0.000 1.546 66 H HN 0.354 nan 8.280 nan 0.000 0.397 67 M N 0.813 120.338 119.600 -0.126 0.000 2.249 67 M HA 0.140 4.620 4.480 -0.000 0.000 0.351 67 M C 1.002 177.250 176.300 -0.087 0.000 1.180 67 M CA -1.077 54.131 55.300 -0.153 0.000 1.127 67 M CB 0.949 33.336 32.600 -0.355 0.000 1.546 67 M HN 0.143 nan 8.290 nan 0.000 0.461 68 L N 7.207 128.437 121.223 0.011 0.000 2.525 68 L HA 0.163 4.503 4.340 -0.000 0.000 0.278 68 L C -1.904 174.994 176.870 0.046 0.000 1.218 68 L CA -0.400 54.495 54.840 0.092 0.000 0.878 68 L CB -0.065 42.089 42.059 0.158 0.000 1.127 68 L HN 0.460 nan 8.230 nan 0.000 0.492 69 P HA 0.210 nan 4.420 nan 0.000 0.280 69 P C -0.939 176.379 177.300 0.029 0.000 1.272 69 P CA -0.793 62.301 63.100 -0.011 0.000 0.819 69 P CB 0.735 32.400 31.700 -0.060 0.000 1.122 70 R N 1.147 121.634 120.500 -0.021 0.000 2.679 70 R HA 0.065 4.404 4.340 -0.000 0.000 0.268 70 R C -1.635 174.622 176.300 -0.071 0.000 1.044 70 R CA -1.176 54.903 56.100 -0.035 0.000 1.105 70 R CB -1.030 29.258 30.300 -0.021 0.000 0.989 70 R HN 0.377 nan 8.270 nan 0.000 0.447 71 P HA -0.159 nan 4.420 nan 0.000 0.221 71 P C 0.868 178.163 177.300 -0.007 0.000 1.145 71 P CA 1.200 64.298 63.100 -0.003 0.000 0.795 71 P CB 0.345 32.093 31.700 0.079 0.000 0.775 72 E N -1.555 118.636 120.200 -0.015 0.000 2.166 72 E HA -0.043 4.307 4.350 -0.000 0.000 0.192 72 E C 1.807 178.379 176.600 -0.047 0.000 0.967 72 E CA 1.176 57.571 56.400 -0.008 0.000 0.840 72 E CB -1.095 28.603 29.700 -0.003 0.000 0.795 72 E HN -0.036 nan 8.360 nan 0.000 0.470 73 T N 0.608 115.126 114.554 -0.060 0.000 2.759 73 T HA -0.123 4.227 4.350 -0.000 0.000 0.269 73 T C 1.346 175.966 174.700 -0.132 0.000 1.042 73 T CA 1.275 63.324 62.100 -0.085 0.000 1.140 73 T CB -0.433 68.389 68.868 -0.076 0.000 0.864 73 T HN 0.181 nan 8.240 nan 0.000 0.455 74 F N 2.081 121.816 119.950 -0.360 0.000 2.084 74 F HA 0.075 4.602 4.527 -0.000 0.000 0.296 74 F C 2.488 178.019 175.800 -0.448 0.000 1.111 74 F CA 0.901 58.592 58.000 -0.516 0.000 1.224 74 F CB -0.831 37.605 39.000 -0.940 0.000 0.991 74 F HN 0.135 nan 8.300 nan 0.000 0.471 75 A N -0.410 122.296 122.820 -0.189 0.000 2.032 75 A HA -0.151 4.169 4.320 -0.000 0.000 0.221 75 A C 2.300 179.741 177.584 -0.238 0.000 1.165 75 A CA 1.951 53.904 52.037 -0.140 0.000 0.645 75 A CB -1.360 17.711 19.000 0.118 0.000 0.807 75 A HN 0.306 nan 8.150 nan 0.000 0.453 76 V N -0.479 119.302 119.914 -0.221 0.000 2.231 76 V HA -0.175 3.944 4.120 -0.000 0.000 0.240 76 V C 3.036 178.961 176.094 -0.283 0.000 1.039 76 V CA 1.818 64.004 62.300 -0.189 0.000 0.998 76 V CB -1.391 30.348 31.823 -0.140 0.000 0.639 76 V HN 0.634 nan 8.190 nan 0.000 0.451 77 A N -0.370 122.237 122.820 -0.355 0.000 1.870 77 A HA -0.374 3.946 4.320 -0.000 0.000 0.219 77 A C 2.139 179.410 177.584 -0.520 0.000 1.224 77 A CA 2.954 54.739 52.037 -0.421 0.000 0.650 77 A CB -0.822 17.872 19.000 -0.510 0.000 0.836 77 A HN 0.445 nan 8.150 nan 0.000 0.454 78 M N -0.769 118.331 119.600 -0.832 0.000 2.260 78 M HA -0.139 4.341 4.480 -0.000 0.000 0.261 78 M C 2.103 178.111 176.300 -0.488 0.000 1.066 78 M CA 1.446 56.208 55.300 -0.897 0.000 1.082 78 M CB -0.757 30.732 32.600 -1.852 0.000 1.388 78 M HN 0.422 nan 8.290 nan 0.000 0.419 79 R N -0.972 119.322 120.500 -0.343 0.000 2.080 79 R HA -0.037 4.303 4.340 -0.000 0.000 0.222 79 R C 2.088 178.317 176.300 -0.119 0.000 1.107 79 R CA 0.909 56.918 56.100 -0.151 0.000 0.980 79 R CB -0.130 30.119 30.300 -0.085 0.000 0.879 79 R HN 0.472 nan 8.270 nan 0.000 0.439 80 E N 1.086 121.199 120.200 -0.144 0.000 2.017 80 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 80 E C 1.960 178.502 176.600 -0.097 0.000 0.997 80 E CA 0.887 57.225 56.400 -0.103 0.000 0.804 80 E CB -0.286 29.347 29.700 -0.110 0.000 0.757 80 E HN 0.180 nan 8.360 nan 0.000 0.448 81 L N 0.673 121.810 121.223 -0.142 0.000 2.671 81 L HA -0.141 4.199 4.340 -0.000 0.000 0.236 81 L C 1.118 177.945 176.870 -0.072 0.000 1.178 81 L CA 1.128 55.897 54.840 -0.119 0.000 0.829 81 L CB -0.546 41.399 42.059 -0.190 0.000 0.956 81 L HN 0.414 nan 8.230 nan 0.000 0.455 82 G N -0.684 108.077 108.800 -0.065 0.000 2.168 82 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.257 82 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.257 82 G C 0.321 175.224 174.900 0.004 0.000 0.997 82 G CA 0.429 45.517 45.100 -0.019 0.000 0.708 82 G HN 0.366 nan 8.290 nan 0.000 0.520 83 V N 0.714 120.615 119.914 -0.021 0.000 2.614 83 V HA 0.410 4.530 4.120 -0.000 0.000 0.291 83 V C 0.288 176.465 176.094 0.137 0.000 1.049 83 V CA -0.706 61.619 62.300 0.041 0.000 1.038 83 V CB 0.877 32.703 31.823 0.004 0.000 0.980 83 V HN 0.347 nan 8.190 nan 0.000 0.481 84 N N 5.648 124.445 118.700 0.162 0.000 2.527 84 N HA 0.136 4.876 4.740 -0.000 0.000 0.236 84 N C 0.666 176.285 175.510 0.182 0.000 0.999 84 N CA -0.175 52.979 53.050 0.174 0.000 0.935 84 N CB 1.523 40.074 38.487 0.106 0.000 1.132 84 N HN 0.838 nan 8.380 nan 0.000 0.511 85 Q N 1.693 121.617 119.800 0.207 0.000 2.404 85 Q HA -0.210 4.130 4.340 -0.000 0.000 0.214 85 Q C -0.062 175.896 176.000 -0.071 0.000 0.992 85 Q CA 1.918 57.676 55.803 -0.075 0.000 0.899 85 Q CB 0.121 28.452 28.738 -0.678 0.000 0.921 85 Q HN 0.606 nan 8.270 nan 0.000 0.453 86 D N -1.515 118.878 120.400 -0.011 0.000 2.462 86 D HA 0.114 4.754 4.640 -0.000 0.000 0.221 86 D C -0.290 176.030 176.300 0.034 0.000 1.173 86 D CA -0.253 53.742 54.000 -0.009 0.000 0.831 86 D CB 0.361 41.151 40.800 -0.017 0.000 1.001 86 D HN -0.079 nan 8.370 nan 0.000 0.499 87 K N 0.038 120.481 120.400 0.071 0.000 2.210 87 K HA 0.262 4.581 4.320 -0.000 0.000 0.236 87 K C -0.562 176.132 176.600 0.158 0.000 1.016 87 K CA -0.763 55.590 56.287 0.111 0.000 0.913 87 K CB 0.697 33.268 32.500 0.118 0.000 1.141 87 K HN 0.265 nan 8.250 nan 0.000 0.462 88 H N 1.266 120.383 119.070 0.080 0.000 2.782 88 H HA 0.240 4.796 4.556 -0.000 0.000 0.285 88 H C -0.476 174.922 175.328 0.116 0.000 1.093 88 H CA -0.386 55.719 56.048 0.095 0.000 1.410 88 H CB 0.133 29.962 29.762 0.112 0.000 1.439 88 H HN 0.175 nan 8.280 nan 0.000 0.469 89 L N 6.239 127.703 121.223 0.401 0.000 2.312 89 L HA 0.251 4.591 4.340 -0.000 0.000 0.281 89 L C -0.511 176.552 176.870 0.321 0.000 1.070 89 L CA -0.825 54.182 54.840 0.279 0.000 0.805 89 L CB 1.211 43.370 42.059 0.166 0.000 1.174 89 L HN 0.634 nan 8.230 nan 0.000 0.434 90 I N 3.338 124.038 120.570 0.217 0.000 2.411 90 I HA 0.292 4.461 4.170 -0.000 0.000 0.284 90 I C 0.043 176.280 176.117 0.199 0.000 1.012 90 I CA -0.183 61.244 61.300 0.211 0.000 1.119 90 I CB 1.772 39.892 38.000 0.199 0.000 1.261 90 I HN 0.148 nan 8.210 nan 0.000 0.448 91 V N 7.486 127.497 119.914 0.162 0.000 2.716 91 V HA 0.572 4.691 4.120 -0.000 0.000 0.304 91 V C -0.685 175.517 176.094 0.180 0.000 1.053 91 V CA -0.512 61.828 62.300 0.067 0.000 0.984 91 V CB 1.424 33.249 31.823 0.004 0.000 1.021 91 V HN 0.677 nan 8.190 nan 0.000 0.467 92 Y N 0.828 121.156 120.300 0.047 0.000 2.624 92 Y HA 0.791 5.341 4.550 -0.000 0.000 0.334 92 Y C -1.069 174.896 175.900 0.107 0.000 1.155 92 Y CA -1.498 56.651 58.100 0.081 0.000 1.046 92 Y CB 1.301 39.798 38.460 0.062 0.000 1.316 92 Y HN 0.665 nan 8.280 nan 0.000 0.457 93 D N -0.529 120.046 120.400 0.292 0.000 2.758 93 D HA 0.284 4.924 4.640 -0.000 0.000 0.262 93 D C 0.420 176.911 176.300 0.318 0.000 1.113 93 D CA -0.535 53.612 54.000 0.244 0.000 1.114 93 D CB 0.568 41.486 40.800 0.197 0.000 1.363 93 D HN 0.656 nan 8.370 nan 0.000 0.617 94 E N -0.817 119.543 120.200 0.268 0.000 2.086 94 E HA -0.030 4.320 4.350 -0.000 0.000 0.200 94 E C 0.904 177.638 176.600 0.224 0.000 1.012 94 E CA 1.727 58.270 56.400 0.238 0.000 0.812 94 E CB -0.245 29.572 29.700 0.195 0.000 0.743 94 E HN 0.718 nan 8.360 nan 0.000 0.453 95 G N 0.394 109.329 108.800 0.225 0.000 3.288 95 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.219 95 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.219 95 G C 0.475 175.496 174.900 0.203 0.000 0.944 95 G CA 0.129 45.351 45.100 0.204 0.000 0.854 95 G HN 0.364 nan 8.290 nan 0.000 0.632 96 N N 0.583 119.424 118.700 0.235 0.000 2.398 96 N HA 0.247 4.987 4.740 -0.000 0.000 0.188 96 N C 1.415 177.162 175.510 0.395 0.000 1.122 96 N CA 0.112 53.335 53.050 0.289 0.000 0.866 96 N CB 0.495 39.153 38.487 0.285 0.000 0.970 96 N HN 0.654 nan 8.380 nan 0.000 0.462 97 L N 0.134 121.545 121.223 0.314 0.000 3.839 97 L HA -0.246 4.094 4.340 -0.000 0.000 0.416 97 L C 0.470 177.438 176.870 0.163 0.000 1.195 97 L CA 0.351 55.353 54.840 0.270 0.000 0.946 97 L CB -1.952 40.291 42.059 0.306 0.000 1.891 97 L HN 0.456 nan 8.230 nan 0.000 0.963 98 F N -0.290 119.645 119.950 -0.025 0.000 2.335 98 F HA 0.076 4.602 4.527 -0.001 0.000 0.296 98 F C 2.013 177.627 175.800 -0.311 0.000 1.091 98 F CA 1.622 59.422 58.000 -0.334 0.000 1.399 98 F CB 0.126 39.070 39.000 -0.094 0.000 1.067 98 F HN 0.371 nan 8.300 nan 0.000 0.520 99 S N -0.988 114.541 115.700 -0.284 0.000 2.787 99 S HA 0.444 4.913 4.470 -0.000 0.000 0.255 99 S C 1.695 176.210 174.600 -0.141 0.000 1.051 99 S CA 0.083 58.060 58.200 -0.372 0.000 1.124 99 S CB -0.319 62.722 63.200 -0.265 0.000 1.104 99 S HN 0.281 nan 8.310 nan 0.000 0.623 100 A N 3.207 125.998 122.820 -0.048 0.000 1.902 100 A HA 0.174 4.494 4.320 -0.000 0.000 0.217 100 A C -0.168 177.411 177.584 -0.007 0.000 1.181 100 A CA 1.544 53.575 52.037 -0.010 0.000 0.623 100 A CB -1.817 17.209 19.000 0.044 0.000 0.818 100 A HN 0.493 nan 8.150 nan 0.000 0.443 101 P HA -0.205 nan 4.420 nan 0.000 0.216 101 P C 1.721 179.122 177.300 0.168 0.000 1.153 101 P CA 1.732 64.827 63.100 -0.009 0.000 0.858 101 P CB -0.056 31.568 31.700 -0.126 0.000 0.789 102 R N 0.584 121.082 120.500 -0.003 0.000 2.080 102 R HA -0.119 4.221 4.340 -0.000 0.000 0.236 102 R C 2.068 178.487 176.300 0.198 0.000 1.137 102 R CA 2.337 58.463 56.100 0.043 0.000 0.943 102 R CB -1.623 28.606 30.300 -0.118 0.000 0.846 102 R HN 0.049 nan 8.270 nan 0.000 0.431 103 A N -0.307 122.581 122.820 0.112 0.000 1.883 103 A HA -0.195 4.124 4.320 -0.000 0.000 0.217 103 A C 2.224 179.797 177.584 -0.018 0.000 1.186 103 A CA 1.618 53.665 52.037 0.016 0.000 0.624 103 A CB -1.373 17.507 19.000 -0.200 0.000 0.822 103 A HN 0.747 nan 8.150 nan 0.000 0.444 104 W N -0.840 120.383 121.300 -0.128 0.000 2.338 104 W HA -0.209 4.450 4.660 -0.000 0.000 0.304 104 W C 1.994 178.477 176.519 -0.060 0.000 1.212 104 W CA 1.876 59.152 57.345 -0.115 0.000 1.264 104 W CB -0.591 28.791 29.460 -0.130 0.000 1.142 104 W HN 0.469 nan 8.180 nan 0.000 0.512 105 W N 0.948 122.148 121.300 -0.167 0.000 2.355 105 W HA -0.213 4.447 4.660 -0.001 0.000 0.309 105 W C 2.461 178.762 176.519 -0.363 0.000 1.206 105 W CA 3.047 60.121 57.345 -0.451 0.000 1.284 105 W CB -0.652 28.725 29.460 -0.138 0.000 1.145 105 W HN -0.125 nan 8.180 nan 0.000 0.502 106 M N -0.095 119.479 119.600 -0.043 0.000 2.086 106 M HA -0.239 4.241 4.480 -0.000 0.000 0.261 106 M C 2.147 178.360 176.300 -0.145 0.000 1.067 106 M CA 1.711 56.919 55.300 -0.153 0.000 1.116 106 M CB -1.016 31.742 32.600 0.264 0.000 1.348 106 M HN 0.010 nan 8.290 nan 0.000 0.407 107 L N -0.363 120.844 121.223 -0.026 0.000 2.079 107 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 107 L C 2.669 179.465 176.870 -0.123 0.000 1.081 107 L CA 1.388 56.277 54.840 0.082 0.000 0.752 107 L CB -0.564 41.488 42.059 -0.011 0.000 0.896 107 L HN 0.308 nan 8.230 nan 0.000 0.433 108 R N -1.225 118.996 120.500 -0.464 0.000 2.080 108 R HA -0.031 4.309 4.340 -0.000 0.000 0.222 108 R C 2.232 178.176 176.300 -0.594 0.000 1.107 108 R CA 1.399 57.170 56.100 -0.547 0.000 0.980 108 R CB -0.569 29.236 30.300 -0.825 0.000 0.879 108 R HN 0.200 nan 8.270 nan 0.000 0.439 109 T N 0.746 114.761 114.554 -0.898 0.000 2.849 109 T HA -0.094 4.256 4.350 -0.000 0.000 0.270 109 T C 0.608 174.871 174.700 -0.730 0.000 1.066 109 T CA 1.189 62.655 62.100 -1.056 0.000 1.130 109 T CB -0.106 67.740 68.868 -1.703 0.000 0.864 109 T HN 0.051 nan 8.240 nan 0.000 0.481 110 F N 0.316 120.081 119.950 -0.308 0.000 2.668 110 F HA 0.464 4.991 4.527 -0.000 0.000 0.297 110 F C 1.631 177.416 175.800 -0.024 0.000 1.124 110 F CA -0.527 57.431 58.000 -0.070 0.000 1.353 110 F CB 0.084 39.034 39.000 -0.083 0.000 0.992 110 F HN 0.214 nan 8.300 nan 0.000 0.524 111 G N -0.336 108.448 108.800 -0.027 0.000 2.184 111 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.206 111 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.206 111 G C -0.209 174.595 174.900 -0.159 0.000 0.995 111 G CA -0.157 44.876 45.100 -0.111 0.000 0.651 111 G HN 0.066 nan 8.290 nan 0.000 0.511 112 V N 1.668 121.515 119.914 -0.112 0.000 2.385 112 V HA 0.307 4.426 4.120 -0.000 0.000 0.269 112 V C 1.457 177.482 176.094 -0.116 0.000 1.043 112 V CA 0.253 62.496 62.300 -0.094 0.000 0.906 112 V CB 1.273 33.098 31.823 0.003 0.000 0.995 112 V HN 0.446 nan 8.190 nan 0.000 0.467 113 E N 3.494 123.634 120.200 -0.100 0.000 2.047 113 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 113 E C 0.400 176.954 176.600 -0.077 0.000 0.987 113 E CA 0.921 57.267 56.400 -0.091 0.000 0.799 113 E CB 0.165 29.820 29.700 -0.076 0.000 0.752 113 E HN 0.695 nan 8.360 nan 0.000 0.449 114 K N 1.037 121.381 120.400 -0.093 0.000 2.389 114 K HA 0.473 4.793 4.320 -0.000 0.000 0.261 114 K C -1.037 175.491 176.600 -0.120 0.000 1.014 114 K CA -0.356 55.828 56.287 -0.171 0.000 0.920 114 K CB 2.165 34.457 32.500 -0.347 0.000 1.149 114 K HN -0.203 nan 8.250 nan 0.000 0.444 115 V N 1.814 121.751 119.914 0.039 0.000 2.577 115 V HA 0.347 4.467 4.120 -0.000 0.000 0.303 115 V C -0.631 175.760 176.094 0.495 0.000 1.042 115 V CA -0.683 61.748 62.300 0.218 0.000 0.872 115 V CB 1.940 33.807 31.823 0.074 0.000 0.998 115 V HN 0.869 nan 8.190 nan 0.000 0.423 116 S N 4.156 120.137 115.700 0.468 0.000 2.677 116 S HA 0.788 5.257 4.470 -0.000 0.000 0.304 116 S C -0.680 174.025 174.600 0.175 0.000 1.108 116 S CA -0.642 57.768 58.200 0.350 0.000 0.944 116 S CB 1.995 65.386 63.200 0.318 0.000 1.127 116 S HN 0.541 nan 8.310 nan 0.000 0.511 117 I N 1.703 122.227 120.570 -0.077 0.000 2.530 117 I HA 0.381 4.551 4.170 -0.000 0.000 0.297 117 I C -0.919 175.266 176.117 0.113 0.000 1.011 117 I CA -0.953 60.287 61.300 -0.100 0.000 1.107 117 I CB 1.634 39.325 38.000 -0.515 0.000 1.285 117 I HN 0.390 nan 8.210 nan 0.000 0.436 118 L N 4.982 126.349 121.223 0.239 0.000 2.360 118 L HA 0.466 4.806 4.340 -0.000 0.000 0.276 118 L C 0.614 177.721 176.870 0.395 0.000 1.121 118 L CA 0.325 55.342 54.840 0.296 0.000 0.845 118 L CB 0.672 42.877 42.059 0.244 0.000 1.143 118 L HN 0.676 nan 8.230 nan 0.000 0.452 119 G N 3.259 112.287 108.800 0.380 0.000 2.380 119 G HA2 0.404 4.364 3.960 -0.000 0.000 0.242 119 G HA3 0.404 4.364 3.960 -0.000 0.000 0.242 119 G C 0.904 175.919 174.900 0.191 0.000 1.298 119 G CA 0.081 45.333 45.100 0.254 0.000 0.878 119 G HN 1.672 nan 8.290 nan 0.000 0.542 120 G N 0.843 109.722 108.800 0.131 0.000 2.220 120 G HA2 0.093 4.053 3.960 -0.000 0.000 0.269 120 G HA3 0.093 4.053 3.960 -0.000 0.000 0.269 120 G C 1.596 176.615 174.900 0.197 0.000 0.977 120 G CA 0.905 46.089 45.100 0.139 0.000 0.634 120 G HN 2.706 nan 8.290 nan 0.000 0.539 121 G N -0.683 108.264 108.800 0.245 0.000 2.574 121 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.282 121 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.282 121 G C 0.949 175.983 174.900 0.224 0.000 1.257 121 G CA 1.023 46.284 45.100 0.269 0.000 0.956 121 G HN 1.536 nan 8.290 nan 0.000 0.560 122 L N 0.745 122.107 121.223 0.232 0.000 2.005 122 L HA 0.339 4.679 4.340 -0.000 0.000 0.207 122 L C 3.384 180.398 176.870 0.239 0.000 1.072 122 L CA 3.305 58.258 54.840 0.189 0.000 0.744 122 L CB -1.286 40.907 42.059 0.223 0.000 0.895 122 L HN 1.445 nan 8.230 nan 0.000 0.433 123 A N -0.569 122.372 122.820 0.201 0.000 1.986 123 A HA -0.164 4.155 4.320 -0.000 0.000 0.220 123 A C 2.269 179.950 177.584 0.162 0.000 1.171 123 A CA 1.755 53.891 52.037 0.165 0.000 0.640 123 A CB -1.560 17.521 19.000 0.136 0.000 0.811 123 A HN 0.572 nan 8.150 nan 0.000 0.451 124 G N -2.081 106.830 108.800 0.185 0.000 2.464 124 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 124 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 124 G C 1.432 176.452 174.900 0.200 0.000 1.138 124 G CA 0.695 45.893 45.100 0.164 0.000 0.793 124 G HN 0.680 nan 8.290 nan 0.000 0.539 125 W N 1.179 122.500 121.300 0.034 0.000 2.378 125 W HA -0.079 4.581 4.660 -0.000 0.000 0.313 125 W C 2.306 178.833 176.519 0.012 0.000 1.197 125 W CA 1.433 58.786 57.345 0.014 0.000 1.304 125 W CB -0.133 29.314 29.460 -0.022 0.000 1.148 125 W HN 0.299 nan 8.180 nan 0.000 0.494 126 Q N 0.088 120.001 119.800 0.188 0.000 2.124 126 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 126 Q C 2.313 178.306 176.000 -0.013 0.000 0.977 126 Q CA 1.472 57.309 55.803 0.055 0.000 0.850 126 Q CB -0.374 28.431 28.738 0.112 0.000 0.901 126 Q HN 0.289 nan 8.270 nan 0.000 0.429 127 R N 0.526 121.039 120.500 0.022 0.000 2.105 127 R HA -0.151 4.189 4.340 -0.000 0.000 0.239 127 R C 1.426 177.699 176.300 -0.046 0.000 1.135 127 R CA 1.382 57.482 56.100 0.001 0.000 0.967 127 R CB -0.064 30.252 30.300 0.027 0.000 0.861 127 R HN 0.160 nan 8.270 nan 0.000 0.442 128 D N 0.119 120.466 120.400 -0.087 0.000 2.363 128 D HA -0.075 4.565 4.640 -0.000 0.000 0.226 128 D C -0.389 175.785 176.300 -0.211 0.000 1.020 128 D CA 0.496 54.409 54.000 -0.145 0.000 0.892 128 D CB -0.023 40.667 40.800 -0.184 0.000 0.900 128 D HN 0.087 nan 8.370 nan 0.000 0.531 129 D N -0.227 120.055 120.400 -0.196 0.000 2.800 129 D HA -0.191 4.448 4.640 -0.000 0.000 0.232 129 D C -0.414 175.724 176.300 -0.270 0.000 1.137 129 D CA 0.381 54.273 54.000 -0.180 0.000 0.718 129 D CB -1.250 39.478 40.800 -0.120 0.000 1.084 129 D HN 0.372 nan 8.370 nan 0.000 0.432 130 L N 0.476 121.404 121.223 -0.492 0.000 2.334 130 L HA 0.430 4.770 4.340 -0.000 0.000 0.277 130 L C 1.391 178.093 176.870 -0.280 0.000 1.075 130 L CA -0.976 53.497 54.840 -0.612 0.000 0.804 130 L CB 1.003 42.145 42.059 -1.528 0.000 1.174 130 L HN 0.066 nan 8.230 nan 0.000 0.438 131 L N 1.425 122.610 121.223 -0.063 0.000 2.466 131 L HA 0.508 4.848 4.340 -0.000 0.000 0.257 131 L C -0.398 176.601 176.870 0.215 0.000 1.189 131 L CA -0.395 54.480 54.840 0.058 0.000 0.813 131 L CB 0.527 42.600 42.059 0.024 0.000 1.118 131 L HN 0.407 nan 8.230 nan 0.000 0.471 132 L N 0.320 121.620 121.223 0.129 0.000 2.397 132 L HA 0.595 4.934 4.340 -0.000 0.000 0.266 132 L C -0.103 176.742 176.870 -0.043 0.000 1.040 132 L CA -0.650 54.239 54.840 0.081 0.000 0.800 132 L CB 1.520 43.589 42.059 0.016 0.000 1.324 132 L HN 0.793 nan 8.230 nan 0.000 0.469 133 E N 0.107 120.173 120.200 -0.222 0.000 2.288 133 E HA 0.403 4.753 4.350 -0.000 0.000 0.268 133 E C -1.466 174.747 176.600 -0.645 0.000 0.885 133 E CA -0.535 55.677 56.400 -0.313 0.000 0.767 133 E CB 2.232 31.816 29.700 -0.194 0.000 1.220 133 E HN 0.559 nan 8.360 nan 0.000 0.427 134 E N 0.924 120.897 120.200 -0.378 0.000 2.281 134 E HA 0.629 4.979 4.350 -0.000 0.000 0.257 134 E C -0.344 176.158 176.600 -0.164 0.000 0.971 134 E CA -0.713 55.494 56.400 -0.321 0.000 0.839 134 E CB 1.527 31.128 29.700 -0.164 0.000 1.238 134 E HN 0.817 nan 8.360 nan 0.000 0.412 135 G N -0.068 108.674 108.800 -0.098 0.000 2.825 135 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.684 135 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.684 135 G C -0.137 174.795 174.900 0.054 0.000 1.528 135 G CA -0.571 44.520 45.100 -0.014 0.000 0.963 135 G HN 0.695 nan 8.290 nan 0.000 0.577 136 A N 0.087 122.945 122.820 0.063 0.000 2.483 136 A HA 0.562 4.881 4.320 -0.000 0.000 0.238 136 A C 0.789 178.457 177.584 0.139 0.000 1.070 136 A CA 0.641 52.758 52.037 0.133 0.000 0.770 136 A CB 0.527 19.601 19.000 0.123 0.000 1.008 136 A HN 1.943 nan 8.150 nan 0.000 0.497 137 V N 2.760 122.783 119.914 0.182 0.000 2.472 137 V HA 0.420 4.540 4.120 -0.000 0.000 0.290 137 V C -0.297 175.860 176.094 0.106 0.000 1.037 137 V CA -0.506 61.880 62.300 0.143 0.000 0.908 137 V CB 1.471 33.389 31.823 0.158 0.000 0.985 137 V HN 0.884 nan 8.190 nan 0.000 0.454 138 E N 5.095 125.342 120.200 0.079 0.000 2.402 138 E HA 0.480 4.830 4.350 -0.000 0.000 0.244 138 E C -1.380 175.249 176.600 0.048 0.000 0.945 138 E CA -0.538 55.896 56.400 0.056 0.000 0.774 138 E CB 1.969 31.697 29.700 0.047 0.000 1.296 138 E HN 0.406 nan 8.360 nan 0.000 0.414 139 L N 1.489 122.737 121.223 0.043 0.000 2.335 139 L HA 0.648 4.988 4.340 -0.000 0.000 0.268 139 L C -1.852 175.034 176.870 0.026 0.000 1.016 139 L CA -2.025 52.839 54.840 0.039 0.000 0.805 139 L CB -0.712 41.374 42.059 0.044 0.000 1.311 139 L HN 0.168 nan 8.230 nan 0.000 0.456 140 P HA 0.156 nan 4.420 nan 0.000 0.288 140 P C -0.927 176.380 177.300 0.012 0.000 1.291 140 P CA -0.725 62.386 63.100 0.018 0.000 0.766 140 P CB 0.308 32.021 31.700 0.021 0.000 1.242 141 E N -0.343 119.861 120.200 0.007 0.000 2.338 141 E HA 0.350 4.700 4.350 -0.000 0.000 0.272 141 E C -0.238 176.372 176.600 0.017 0.000 1.029 141 E CA -0.585 55.815 56.400 -0.000 0.000 0.872 141 E CB 0.221 29.919 29.700 -0.003 0.000 1.015 141 E HN 0.527 nan 8.360 nan 0.000 0.417 142 G N 3.397 112.210 108.800 0.021 0.000 2.412 142 G HA2 0.166 4.125 3.960 -0.000 0.000 0.318 142 G HA3 0.166 4.125 3.960 -0.000 0.000 0.318 142 G C -0.679 174.276 174.900 0.091 0.000 1.146 142 G CA -0.641 44.493 45.100 0.057 0.000 0.882 142 G HN 0.647 nan 8.290 nan 0.000 0.501 143 E N -0.090 120.166 120.200 0.094 0.000 2.415 143 E HA 0.251 4.601 4.350 -0.000 0.000 0.263 143 E C -1.322 175.389 176.600 0.185 0.000 0.995 143 E CA 0.562 57.019 56.400 0.095 0.000 0.915 143 E CB 0.946 30.677 29.700 0.050 0.000 0.951 143 E HN 0.342 nan 8.360 nan 0.000 0.449 144 F N 3.083 123.026 119.950 -0.011 0.000 3.539 144 F HA 0.054 4.581 4.527 -0.000 0.000 0.349 144 F C -1.587 174.208 175.800 -0.009 0.000 1.030 144 F CA -0.884 57.111 58.000 -0.009 0.000 1.498 144 F CB 0.580 39.554 39.000 -0.043 0.000 1.862 144 F HN 0.436 nan 8.300 nan 0.000 0.837 145 N N 3.717 122.468 118.700 0.086 0.000 2.430 145 N HA 0.757 5.497 4.740 -0.000 0.000 0.298 145 N C -0.412 175.178 175.510 0.133 0.000 1.130 145 N CA -0.648 52.475 53.050 0.122 0.000 0.894 145 N CB 1.637 40.152 38.487 0.047 0.000 1.209 145 N HN 0.589 nan 8.380 nan 0.000 0.503 146 A N 0.221 123.136 122.820 0.158 0.000 2.603 146 A HA 0.408 4.728 4.320 -0.000 0.000 0.235 146 A C 0.252 177.923 177.584 0.145 0.000 1.035 146 A CA 0.639 52.780 52.037 0.173 0.000 0.755 146 A CB -1.077 17.993 19.000 0.116 0.000 0.954 146 A HN 1.127 nan 8.150 nan 0.000 0.511 147 A N 1.498 124.453 122.820 0.225 0.000 2.608 147 A HA 0.809 5.129 4.320 -0.000 0.000 0.292 147 A C -1.042 176.765 177.584 0.372 0.000 1.066 147 A CA -0.226 51.925 52.037 0.189 0.000 0.676 147 A CB 0.908 19.945 19.000 0.062 0.000 1.277 147 A HN 1.973 nan 8.150 nan 0.000 0.413 148 F N 0.511 120.476 119.950 0.025 0.000 2.652 148 F HA 0.430 4.957 4.527 0.000 0.000 0.320 148 F C -1.358 174.357 175.800 -0.141 0.000 1.115 148 F CA -0.340 57.625 58.000 -0.059 0.000 1.053 148 F CB 1.505 40.510 39.000 0.009 0.000 1.297 148 F HN 0.629 nan 8.300 nan 0.000 0.471 149 N N 7.835 125.957 118.700 -0.963 0.000 2.936 149 N HA 0.234 4.973 4.740 -0.000 0.000 0.243 149 N C -2.244 172.664 175.510 -1.003 0.000 1.149 149 N CA -1.569 51.013 53.050 -0.780 0.000 0.914 149 N CB 1.335 39.492 38.487 -0.550 0.000 1.179 149 N HN 0.340 nan 8.380 nan 0.000 0.502 150 P HA -0.250 nan 4.420 nan 0.000 0.218 150 P C 0.439 177.560 177.300 -0.297 0.000 1.152 150 P CA 1.388 64.167 63.100 -0.536 0.000 0.857 150 P CB 0.157 31.736 31.700 -0.203 0.000 0.787 151 E N -0.824 119.220 120.200 -0.260 0.000 2.533 151 E HA 0.011 4.361 4.350 -0.000 0.000 0.201 151 E C 1.555 178.080 176.600 -0.126 0.000 1.097 151 E CA 0.888 57.197 56.400 -0.152 0.000 0.887 151 E CB -0.797 28.825 29.700 -0.131 0.000 0.855 151 E HN 0.251 nan 8.360 nan 0.000 0.540 152 A N 0.359 123.071 122.820 -0.181 0.000 2.115 152 A HA 0.247 4.567 4.320 -0.000 0.000 0.211 152 A C 0.744 178.435 177.584 0.179 0.000 1.169 152 A CA -0.010 52.003 52.037 -0.040 0.000 0.787 152 A CB 0.583 19.411 19.000 -0.286 0.000 0.858 152 A HN 0.117 nan 8.150 nan 0.000 0.474 153 V N 0.302 120.277 119.914 0.101 0.000 2.919 153 V HA 0.586 4.706 4.120 -0.000 0.000 0.316 153 V C -0.111 176.055 176.094 0.119 0.000 1.077 153 V CA -0.603 61.809 62.300 0.186 0.000 0.977 153 V CB 1.646 33.624 31.823 0.259 0.000 1.039 153 V HN 0.351 nan 8.190 nan 0.000 0.441 154 V N 0.125 120.121 119.914 0.137 0.000 3.103 154 V HA 0.704 4.824 4.120 -0.000 0.000 0.318 154 V C -0.446 175.715 176.094 0.113 0.000 1.114 154 V CA -1.080 61.264 62.300 0.072 0.000 1.020 154 V CB 1.644 33.464 31.823 -0.005 0.000 1.085 154 V HN 0.826 nan 8.190 nan 0.000 0.446 155 K N 0.422 120.848 120.400 0.043 0.000 2.177 155 K HA 0.586 4.906 4.320 -0.000 0.000 0.238 155 K C 0.853 177.443 176.600 -0.016 0.000 1.015 155 K CA -0.602 55.730 56.287 0.074 0.000 0.922 155 K CB 1.830 34.355 32.500 0.041 0.000 1.127 155 K HN 0.430 nan 8.250 nan 0.000 0.469 156 V N 0.724 120.686 119.914 0.081 0.000 2.407 156 V HA -0.264 3.855 4.120 -0.000 0.000 0.248 156 V C 2.371 178.414 176.094 -0.083 0.000 1.055 156 V CA 2.428 64.744 62.300 0.026 0.000 1.049 156 V CB -1.185 30.725 31.823 0.145 0.000 0.662 156 V HN 1.019 nan 8.190 nan 0.000 0.455 157 T N -1.133 113.395 114.554 -0.042 0.000 2.674 157 T HA -0.246 4.103 4.350 -0.000 0.000 0.265 157 T C 1.561 176.218 174.700 -0.073 0.000 1.039 157 T CA 1.692 63.761 62.100 -0.051 0.000 1.150 157 T CB -0.610 68.240 68.868 -0.029 0.000 0.864 157 T HN 0.468 nan 8.240 nan 0.000 0.427 158 D N 1.257 121.613 120.400 -0.074 0.000 2.218 158 D HA -0.044 4.596 4.640 -0.000 0.000 0.204 158 D C 2.233 178.464 176.300 -0.115 0.000 0.976 158 D CA 0.732 54.687 54.000 -0.075 0.000 0.853 158 D CB -0.344 40.422 40.800 -0.057 0.000 0.939 158 D HN 0.366 nan 8.370 nan 0.000 0.481 159 V N 0.984 120.773 119.914 -0.208 0.000 2.719 159 V HA -0.137 3.982 4.120 -0.000 0.000 0.252 159 V C 2.375 178.375 176.094 -0.157 0.000 1.065 159 V CA 0.524 62.665 62.300 -0.265 0.000 1.086 159 V CB -0.318 31.137 31.823 -0.612 0.000 0.700 159 V HN 0.088 nan 8.190 nan 0.000 0.467 160 L N -0.323 120.823 121.223 -0.129 0.000 2.017 160 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 160 L C 2.264 179.110 176.870 -0.041 0.000 1.073 160 L CA 1.959 56.746 54.840 -0.088 0.000 0.745 160 L CB -0.484 41.521 42.059 -0.090 0.000 0.894 160 L HN 0.109 nan 8.230 nan 0.000 0.432 161 L N -0.361 120.848 121.223 -0.024 0.000 1.961 161 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 161 L C 2.815 179.715 176.870 0.050 0.000 1.072 161 L CA 2.094 56.954 54.840 0.034 0.000 0.749 161 L CB -2.211 39.855 42.059 0.011 0.000 0.889 161 L HN 0.406 nan 8.230 nan 0.000 0.432 162 A N -0.330 122.492 122.820 0.002 0.000 1.882 162 A HA -0.362 3.958 4.320 -0.000 0.000 0.220 162 A C 2.655 180.252 177.584 0.022 0.000 1.253 162 A CA 3.016 55.053 52.037 -0.000 0.000 0.664 162 A CB -1.284 17.698 19.000 -0.029 0.000 0.838 162 A HN 0.470 nan 8.150 nan 0.000 0.460 163 S N -2.084 113.627 115.700 0.019 0.000 2.400 163 S HA -0.250 4.220 4.470 -0.000 0.000 0.232 163 S C 1.983 176.644 174.600 0.101 0.000 1.025 163 S CA 1.911 60.136 58.200 0.042 0.000 0.993 163 S CB -0.505 62.707 63.200 0.020 0.000 0.808 163 S HN 0.763 nan 8.310 nan 0.000 0.478 164 H N 1.968 121.025 119.070 -0.022 0.000 2.284 164 H HA 0.076 4.632 4.556 -0.000 0.000 0.304 164 H C 1.686 177.007 175.328 -0.012 0.000 1.069 164 H CA 1.921 57.959 56.048 -0.017 0.000 1.327 164 H CB -0.157 29.594 29.762 -0.019 0.000 1.387 164 H HN 0.528 nan 8.280 nan 0.000 0.498 165 E N 0.366 120.564 120.200 -0.003 0.000 2.437 165 E HA -0.005 4.345 4.350 -0.000 0.000 0.195 165 E C -0.124 176.457 176.600 -0.032 0.000 1.029 165 E CA -0.169 56.185 56.400 -0.077 0.000 0.948 165 E CB -0.670 28.987 29.700 -0.072 0.000 1.082 165 E HN 0.438 nan 8.360 nan 0.000 0.456 166 N N 1.958 120.654 118.700 -0.007 0.000 2.689 166 N HA -0.208 4.532 4.740 -0.000 0.000 0.263 166 N C 0.168 175.673 175.510 -0.007 0.000 0.987 166 N CA 1.221 54.269 53.050 -0.003 0.000 0.782 166 N CB -0.846 37.637 38.487 -0.006 0.000 0.903 166 N HN 0.464 nan 8.380 nan 0.000 0.547 167 T N -2.806 111.745 114.554 -0.005 0.000 3.015 167 T HA 0.525 4.875 4.350 -0.000 0.000 0.250 167 T C 0.696 175.391 174.700 -0.008 0.000 1.057 167 T CA 0.553 62.649 62.100 -0.007 0.000 1.066 167 T CB 0.542 69.406 68.868 -0.006 0.000 0.959 167 T HN 0.581 nan 8.240 nan 0.000 0.488 168 A N 1.319 124.134 122.820 -0.009 0.000 2.449 168 A HA 0.649 4.969 4.320 -0.000 0.000 0.302 168 A C -0.922 176.655 177.584 -0.011 0.000 1.048 168 A CA -1.061 50.968 52.037 -0.013 0.000 0.708 168 A CB 1.301 20.291 19.000 -0.018 0.000 1.274 168 A HN 0.373 nan 8.150 nan 0.000 0.410 169 Q N 1.598 121.387 119.800 -0.018 0.000 2.288 169 Q HA 0.478 4.818 4.340 -0.000 0.000 0.258 169 Q C -0.879 175.121 176.000 0.000 0.000 0.957 169 Q CA 0.210 56.006 55.803 -0.012 0.000 0.919 169 Q CB 1.416 30.132 28.738 -0.036 0.000 1.185 169 Q HN 0.631 nan 8.270 nan 0.000 0.408 170 I N 4.131 124.717 120.570 0.026 0.000 2.321 170 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 170 I C -0.175 175.986 176.117 0.073 0.000 0.998 170 I CA -0.521 60.809 61.300 0.050 0.000 1.227 170 I CB 0.744 38.785 38.000 0.068 0.000 1.368 170 I HN 0.448 nan 8.210 nan 0.000 0.466 171 I N 5.166 125.778 120.570 0.069 0.000 2.498 171 I HA 0.308 4.478 4.170 -0.000 0.000 0.301 171 I C -0.223 175.954 176.117 0.101 0.000 0.984 171 I CA -0.525 60.819 61.300 0.074 0.000 1.204 171 I CB 1.693 39.737 38.000 0.074 0.000 1.362 171 I HN 0.513 nan 8.210 nan 0.000 0.471 172 D N 3.950 124.402 120.400 0.088 0.000 2.408 172 D HA 0.392 5.032 4.640 -0.000 0.000 0.243 172 D C 0.272 176.617 176.300 0.076 0.000 1.075 172 D CA -0.272 53.805 54.000 0.130 0.000 0.832 172 D CB 2.298 43.255 40.800 0.262 0.000 1.162 172 D HN 0.677 nan 8.370 nan 0.000 0.515 173 A N 4.642 127.531 122.820 0.115 0.000 2.169 173 A HA 0.041 4.361 4.320 -0.000 0.000 0.212 173 A C 1.196 178.940 177.584 0.266 0.000 1.153 173 A CA 0.169 52.306 52.037 0.167 0.000 0.756 173 A CB 0.140 19.223 19.000 0.138 0.000 0.813 173 A HN 0.508 nan 8.150 nan 0.000 0.471 174 R N 0.541 121.175 120.500 0.222 0.000 2.802 174 R HA 0.084 4.424 4.340 -0.000 0.000 0.264 174 R C -2.467 173.938 176.300 0.175 0.000 0.996 174 R CA -0.669 55.580 56.100 0.248 0.000 1.123 174 R CB -0.411 30.031 30.300 0.236 0.000 0.996 174 R HN 0.244 nan 8.270 nan 0.000 0.444 175 P HA 0.067 nan 4.420 nan 0.000 0.284 175 P C -0.030 177.297 177.300 0.044 0.000 1.253 175 P CA 0.016 63.133 63.100 0.028 0.000 0.800 175 P CB 1.338 33.039 31.700 0.003 0.000 0.961 176 A N 4.886 127.698 122.820 -0.014 0.000 1.916 176 A HA -0.341 3.979 4.320 -0.000 0.000 0.224 176 A C 2.247 179.882 177.584 0.085 0.000 1.366 176 A CA 3.338 55.385 52.037 0.017 0.000 0.692 176 A CB -1.970 17.012 19.000 -0.030 0.000 0.841 176 A HN 0.603 nan 8.150 nan 0.000 0.480 177 A N -1.669 121.180 122.820 0.048 0.000 2.139 177 A HA -0.184 4.136 4.320 -0.000 0.000 0.221 177 A C 2.196 179.824 177.584 0.074 0.000 1.159 177 A CA 1.837 53.904 52.037 0.051 0.000 0.662 177 A CB -0.410 18.607 19.000 0.029 0.000 0.796 177 A HN 0.622 nan 8.150 nan 0.000 0.463 178 R N -3.078 117.486 120.500 0.106 0.000 2.307 178 R HA 0.177 4.517 4.340 -0.000 0.000 0.200 178 R C 1.569 177.954 176.300 0.141 0.000 0.893 178 R CA 0.256 56.424 56.100 0.113 0.000 1.042 178 R CB -0.131 30.244 30.300 0.125 0.000 1.059 178 R HN 0.530 nan 8.270 nan 0.000 0.530 179 F N 1.789 121.733 119.950 -0.009 0.000 2.269 179 F HA -0.088 4.438 4.527 -0.000 0.000 0.301 179 F C 1.262 177.017 175.800 -0.076 0.000 1.082 179 F CA 1.378 59.340 58.000 -0.063 0.000 1.360 179 F CB 0.205 39.130 39.000 -0.126 0.000 1.041 179 F HN -0.080 nan 8.300 nan 0.000 0.512 180 N N -0.559 118.108 118.700 -0.055 0.000 2.177 180 N HA 0.268 5.008 4.740 -0.000 0.000 0.218 180 N C 0.989 176.486 175.510 -0.021 0.000 1.182 180 N CA 0.657 53.647 53.050 -0.100 0.000 0.882 180 N CB 0.435 38.907 38.487 -0.026 0.000 1.052 180 N HN 0.294 nan 8.380 nan 0.000 0.519 181 A N 1.821 124.644 122.820 0.004 0.000 3.702 181 A HA 0.188 4.507 4.320 -0.000 0.000 0.175 181 A C 0.637 178.226 177.584 0.009 0.000 1.741 181 A CA 1.011 53.056 52.037 0.014 0.000 0.912 181 A CB 0.085 19.100 19.000 0.026 0.000 1.154 181 A HN 0.236 nan 8.150 nan 0.000 0.420 182 E N -1.217 118.992 120.200 0.016 0.000 2.573 182 E HA -0.000 4.349 4.350 -0.000 0.000 0.197 182 E C -0.777 175.834 176.600 0.018 0.000 1.058 182 E CA 0.413 56.821 56.400 0.013 0.000 1.089 182 E CB -1.550 28.153 29.700 0.005 0.000 0.946 182 E HN 1.085 nan 8.360 nan 0.000 0.409 183 V N -1.634 118.296 119.914 0.027 0.000 2.233 183 V HA 0.713 4.833 4.120 -0.000 0.000 0.261 183 V C -0.382 175.733 176.094 0.035 0.000 1.076 183 V CA -0.046 62.272 62.300 0.029 0.000 1.001 183 V CB 0.413 32.255 31.823 0.032 0.000 1.206 183 V HN 0.077 nan 8.190 nan 0.000 0.468 184 D N 1.345 121.762 120.400 0.029 0.000 1.924 184 D HA 0.243 4.882 4.640 -0.000 0.000 0.371 184 D C 0.204 176.513 176.300 0.015 0.000 1.086 184 D CA 0.290 54.307 54.000 0.029 0.000 0.982 184 D CB 0.802 41.626 40.800 0.040 0.000 1.872 184 D HN 0.716 nan 8.370 nan 0.000 0.543 191 R N 0.222 120.556 120.500 -0.276 0.000 2.150 191 R HA 0.153 4.493 4.340 -0.000 0.000 0.197 191 R C 0.563 176.723 176.300 -0.232 0.000 1.084 191 R CA 1.109 57.034 56.100 -0.292 0.000 0.998 191 R CB -0.069 29.956 30.300 -0.459 0.000 0.737 191 R HN 0.495 nan 8.270 nan 0.000 0.503 192 R N -0.048 120.279 120.500 -0.289 0.000 2.721 192 R HA 0.173 4.513 4.340 -0.000 0.000 0.296 192 R C 0.342 176.640 176.300 -0.004 0.000 1.174 192 R CA 0.496 56.556 56.100 -0.066 0.000 1.129 192 R CB 1.060 31.388 30.300 0.047 0.000 1.316 192 R HN 0.784 nan 8.270 nan 0.000 0.571 193 G N 0.862 109.626 108.800 -0.060 0.000 2.231 193 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.206 193 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.206 193 G C -0.049 174.868 174.900 0.028 0.000 0.996 193 G CA -0.199 44.900 45.100 -0.002 0.000 0.645 193 G HN 0.547 nan 8.290 nan 0.000 0.498 194 H N -0.035 118.931 119.070 -0.174 0.000 2.679 194 H HA 0.711 5.267 4.556 -0.000 0.000 0.367 194 H C 0.253 175.562 175.328 -0.031 0.000 1.162 194 H CA -1.537 54.444 56.048 -0.112 0.000 1.181 194 H CB 1.013 30.592 29.762 -0.306 0.000 1.693 194 H HN 0.165 nan 8.280 nan 0.000 0.538 195 I N 2.275 122.893 120.570 0.080 0.000 2.775 195 I HA -0.019 4.150 4.170 -0.000 0.000 0.290 195 I C -2.014 174.100 176.117 -0.006 0.000 1.203 195 I CA -1.376 59.948 61.300 0.039 0.000 1.433 195 I CB 0.159 38.233 38.000 0.122 0.000 1.354 195 I HN 0.298 nan 8.210 nan 0.000 0.579 196 P HA -0.004 nan 4.420 nan 0.000 0.258 196 P C 0.703 178.031 177.300 0.046 0.000 1.187 196 P CA 0.862 63.940 63.100 -0.037 0.000 0.767 196 P CB 0.384 32.067 31.700 -0.029 0.000 0.770 197 G N 2.687 111.544 108.800 0.094 0.000 2.176 197 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.232 197 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.232 197 G C 0.415 175.411 174.900 0.161 0.000 0.986 197 G CA -0.133 45.034 45.100 0.113 0.000 0.643 197 G HN 0.812 nan 8.290 nan 0.000 0.522 198 A N 0.366 123.335 122.820 0.249 0.000 2.488 198 A HA 0.634 4.954 4.320 -0.000 0.000 0.249 198 A C 0.473 178.239 177.584 0.302 0.000 1.083 198 A CA 0.319 52.532 52.037 0.293 0.000 0.768 198 A CB 0.237 19.482 19.000 0.408 0.000 1.017 198 A HN 0.899 nan 8.150 nan 0.000 0.496 199 L N 2.626 123.928 121.223 0.132 0.000 2.275 199 L HA 0.260 4.600 4.340 -0.000 0.000 0.288 199 L C 0.413 177.187 176.870 -0.159 0.000 1.046 199 L CA -0.516 54.322 54.840 -0.003 0.000 0.805 199 L CB 1.175 43.226 42.059 -0.014 0.000 1.193 199 L HN 0.830 nan 8.230 nan 0.000 0.426 200 N N 2.603 120.992 118.700 -0.518 0.000 2.444 200 N HA 0.356 5.095 4.740 -0.000 0.000 0.271 200 N C -1.189 174.092 175.510 -0.380 0.000 1.069 200 N CA -0.218 52.366 53.050 -0.777 0.000 0.965 200 N CB 1.143 38.592 38.487 -1.729 0.000 1.092 200 N HN 0.265 nan 8.380 nan 0.000 0.476 201 V N 5.936 125.722 119.914 -0.214 0.000 2.454 201 V HA 0.339 4.459 4.120 -0.000 0.000 0.267 201 V C -2.272 173.776 176.094 -0.078 0.000 0.993 201 V CA -1.566 60.655 62.300 -0.130 0.000 0.836 201 V CB 1.187 32.995 31.823 -0.025 0.000 1.055 201 V HN 0.730 nan 8.190 nan 0.000 0.452 202 P HA -0.077 nan 4.420 nan 0.000 0.256 202 P C 1.199 178.465 177.300 -0.057 0.000 1.173 202 P CA 0.159 63.206 63.100 -0.088 0.000 0.768 202 P CB 0.290 31.888 31.700 -0.171 0.000 0.758 203 W N 4.148 125.427 121.300 -0.035 0.000 2.321 203 W HA -0.243 4.417 4.660 -0.000 0.000 0.306 203 W C 1.140 177.646 176.519 -0.022 0.000 1.217 203 W CA 2.037 59.368 57.345 -0.023 0.000 1.257 203 W CB -2.644 26.822 29.460 0.011 0.000 1.145 203 W HN 0.350 nan 8.180 nan 0.000 0.509 204 T N -0.155 113.890 114.554 -0.849 0.000 2.848 204 T HA -0.291 4.059 4.350 -0.000 0.000 0.269 204 T C 1.258 175.757 174.700 -0.335 0.000 1.081 204 T CA 2.033 63.636 62.100 -0.828 0.000 1.125 204 T CB -0.766 67.558 68.868 -0.906 0.000 0.848 204 T HN 0.468 nan 8.240 nan 0.000 0.503 205 E N 0.685 120.743 120.200 -0.237 0.000 2.502 205 E HA 0.202 4.552 4.350 -0.000 0.000 0.194 205 E C 1.321 177.842 176.600 -0.133 0.000 1.062 205 E CA 0.213 56.508 56.400 -0.175 0.000 0.867 205 E CB -0.083 29.506 29.700 -0.184 0.000 0.888 205 E HN 0.584 nan 8.360 nan 0.000 0.510 206 L N 0.167 121.344 121.223 -0.078 0.000 2.766 206 L HA 0.201 4.541 4.340 -0.000 0.000 0.242 206 L C 0.069 176.959 176.870 0.033 0.000 1.136 206 L CA -0.166 54.656 54.840 -0.030 0.000 0.933 206 L CB 0.827 42.892 42.059 0.010 0.000 1.241 206 L HN -0.131 nan 8.230 nan 0.000 0.522 207 V N 0.524 120.454 119.914 0.028 0.000 2.435 207 V HA 0.504 4.624 4.120 -0.000 0.000 0.290 207 V C -0.346 175.748 176.094 0.000 0.000 1.030 207 V CA -0.537 61.798 62.300 0.059 0.000 0.881 207 V CB 1.724 33.638 31.823 0.150 0.000 0.983 207 V HN 0.152 nan 8.190 nan 0.000 0.445 208 R N 4.266 124.762 120.500 -0.006 0.000 2.487 208 R HA 0.328 4.668 4.340 -0.000 0.000 0.288 208 R C -0.153 176.138 176.300 -0.013 0.000 1.394 208 R CA -0.661 55.426 56.100 -0.021 0.000 1.155 208 R CB 0.114 30.393 30.300 -0.035 0.000 1.156 208 R HN 0.990 nan 8.270 nan 0.000 0.553 209 E N 2.307 122.514 120.200 0.013 0.000 2.708 209 E HA -0.233 4.117 4.350 -0.000 0.000 0.150 209 E C 0.442 177.069 176.600 0.044 0.000 1.853 209 E CA 0.917 57.337 56.400 0.033 0.000 0.643 209 E CB -1.624 28.089 29.700 0.021 0.000 1.078 209 E HN 1.030 nan 8.360 nan 0.000 0.345 210 G N 1.727 110.582 108.800 0.092 0.000 2.166 210 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.260 210 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.260 210 G C 0.085 175.019 174.900 0.058 0.000 0.986 210 G CA 1.115 46.288 45.100 0.122 0.000 0.683 210 G HN 1.219 nan 8.290 nan 0.000 0.527 211 E N -1.546 118.619 120.200 -0.058 0.000 2.429 211 E HA 0.608 4.957 4.350 -0.000 0.000 0.280 211 E C -0.474 175.970 176.600 -0.261 0.000 1.068 211 E CA -1.386 54.784 56.400 -0.384 0.000 0.837 211 E CB 0.557 29.839 29.700 -0.698 0.000 1.357 211 E HN 0.171 nan 8.360 nan 0.000 0.455 212 L N 1.626 122.626 121.223 -0.370 0.000 2.439 212 L HA 0.297 4.637 4.340 -0.000 0.000 0.269 212 L C 0.936 177.757 176.870 -0.083 0.000 1.179 212 L CA -0.364 54.434 54.840 -0.069 0.000 0.828 212 L CB 0.344 42.467 42.059 0.107 0.000 1.106 212 L HN 0.522 nan 8.230 nan 0.000 0.467 213 K N 0.289 120.678 120.400 -0.017 0.000 2.343 213 K HA 0.103 4.422 4.320 -0.000 0.000 0.250 213 K C 0.267 176.866 176.600 -0.001 0.000 1.087 213 K CA -0.111 56.164 56.287 -0.019 0.000 0.853 213 K CB 0.187 32.681 32.500 -0.010 0.000 1.133 213 K HN 0.714 nan 8.250 nan 0.000 0.509 214 T N -1.891 112.667 114.554 0.006 0.000 2.882 214 T HA 0.053 4.403 4.350 -0.000 0.000 0.287 214 T C 1.282 176.012 174.700 0.051 0.000 1.014 214 T CA -0.703 61.409 62.100 0.020 0.000 1.049 214 T CB 1.281 70.155 68.868 0.010 0.000 1.001 214 T HN 0.431 nan 8.240 nan 0.000 0.525 215 T N 1.532 116.121 114.554 0.059 0.000 2.592 215 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 215 T C 1.585 176.336 174.700 0.085 0.000 1.060 215 T CA 2.133 64.282 62.100 0.081 0.000 1.167 215 T CB -0.640 68.261 68.868 0.056 0.000 0.863 215 T HN 0.727 nan 8.240 nan 0.000 0.431 216 D N 0.757 121.190 120.400 0.055 0.000 2.104 216 D HA -0.105 4.534 4.640 -0.000 0.000 0.194 216 D C 2.196 178.534 176.300 0.063 0.000 0.994 216 D CA 1.053 55.084 54.000 0.051 0.000 0.830 216 D CB -0.270 40.546 40.800 0.026 0.000 0.959 216 D HN 0.554 nan 8.370 nan 0.000 0.452 217 E N 0.391 120.618 120.200 0.046 0.000 2.160 217 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 217 E C 2.409 179.035 176.600 0.043 0.000 0.991 217 E CA 0.471 56.891 56.400 0.032 0.000 0.810 217 E CB 0.001 29.707 29.700 0.010 0.000 0.742 217 E HN 0.307 nan 8.360 nan 0.000 0.466 218 L N 0.650 121.925 121.223 0.087 0.000 2.068 218 L HA -0.147 4.193 4.340 -0.000 0.000 0.204 218 L C 2.443 179.479 176.870 0.277 0.000 1.076 218 L CA 0.896 55.816 54.840 0.134 0.000 0.753 218 L CB -0.371 41.831 42.059 0.239 0.000 0.910 218 L HN 0.076 nan 8.230 nan 0.000 0.439 219 D N 0.534 121.108 120.400 0.291 0.000 2.133 219 D HA -0.221 4.418 4.640 -0.000 0.000 0.195 219 D C 2.055 178.552 176.300 0.327 0.000 0.997 219 D CA 1.704 55.914 54.000 0.351 0.000 0.840 219 D CB 0.222 41.137 40.800 0.191 0.000 0.947 219 D HN 0.281 nan 8.370 nan 0.000 0.452 220 A N 0.387 123.327 122.820 0.201 0.000 1.897 220 A HA -0.043 4.276 4.320 -0.000 0.000 0.215 220 A C 2.398 180.081 177.584 0.165 0.000 1.181 220 A CA 0.756 52.906 52.037 0.189 0.000 0.620 220 A CB -0.474 18.590 19.000 0.106 0.000 0.821 220 A HN 0.280 nan 8.150 nan 0.000 0.443 221 I N -1.073 119.521 120.570 0.041 0.000 2.208 221 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 221 I C 2.327 178.371 176.117 -0.122 0.000 1.097 221 I CA 1.527 62.764 61.300 -0.105 0.000 1.363 221 I CB -1.341 36.493 38.000 -0.276 0.000 1.051 221 I HN 0.354 nan 8.210 nan 0.000 0.413 222 F N 0.100 120.098 119.950 0.081 0.000 2.113 222 F HA -0.267 4.259 4.527 -0.000 0.000 0.297 222 F C 2.517 178.332 175.800 0.024 0.000 1.103 222 F CA 1.360 59.378 58.000 0.030 0.000 1.248 222 F CB -0.700 38.317 39.000 0.029 0.000 0.999 222 F HN -0.065 nan 8.300 nan 0.000 0.475 223 F N 1.099 121.160 119.950 0.186 0.000 2.091 223 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 223 F C 2.324 178.156 175.800 0.053 0.000 1.103 223 F CA 1.763 59.827 58.000 0.107 0.000 1.228 223 F CB -1.049 38.023 39.000 0.120 0.000 0.984 223 F HN -0.101 nan 8.300 nan 0.000 0.477 224 G N -0.943 107.856 108.800 -0.002 0.000 2.776 224 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.209 224 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.209 224 G C 1.437 176.247 174.900 -0.151 0.000 1.145 224 G CA 0.158 45.189 45.100 -0.115 0.000 0.791 224 G HN 0.254 nan 8.290 nan 0.000 0.530 225 R N -0.543 119.875 120.500 -0.137 0.000 2.437 225 R HA 0.330 4.670 4.340 -0.000 0.000 0.257 225 R C 1.255 177.479 176.300 -0.125 0.000 0.927 225 R CA 0.430 56.458 56.100 -0.120 0.000 1.078 225 R CB 0.326 30.571 30.300 -0.091 0.000 1.161 225 R HN 0.242 nan 8.270 nan 0.000 0.529 226 G N 0.350 109.034 108.800 -0.192 0.000 2.248 226 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.252 226 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.252 226 G C -0.665 174.166 174.900 -0.115 0.000 1.085 226 G CA 0.184 45.177 45.100 -0.177 0.000 0.845 226 G HN 0.123 nan 8.290 nan 0.000 0.494 227 V N 0.680 120.531 119.914 -0.104 0.000 2.531 227 V HA 0.821 4.941 4.120 -0.000 0.000 0.301 227 V C 0.512 176.488 176.094 -0.198 0.000 1.034 227 V CA -0.142 62.086 62.300 -0.120 0.000 0.865 227 V CB 1.833 33.618 31.823 -0.062 0.000 0.995 227 V HN 1.130 nan 8.190 nan 0.000 0.424 228 S N 3.468 119.043 115.700 -0.207 0.000 2.664 228 S HA 0.651 5.120 4.470 -0.000 0.000 0.304 228 S C -0.405 174.006 174.600 -0.316 0.000 1.099 228 S CA -0.561 57.540 58.200 -0.165 0.000 1.003 228 S CB 1.349 64.550 63.200 0.003 0.000 1.092 228 S HN 0.505 nan 8.310 nan 0.000 0.525 229 Y N 0.184 120.497 120.300 0.020 0.000 2.625 229 Y HA 0.285 4.835 4.550 -0.000 0.000 0.285 229 Y C 0.576 176.476 175.900 -0.000 0.000 1.168 229 Y CA -0.539 57.555 58.100 -0.010 0.000 1.250 229 Y CB -0.371 38.084 38.460 -0.008 0.000 1.130 229 Y HN 0.621 nan 8.280 nan 0.000 0.526 230 D N 0.200 120.659 120.400 0.099 0.000 2.240 230 D HA -0.017 4.623 4.640 -0.000 0.000 0.206 230 D C 0.417 176.738 176.300 0.036 0.000 0.963 230 D CA 0.879 54.921 54.000 0.070 0.000 0.863 230 D CB 0.229 41.067 40.800 0.062 0.000 0.973 230 D HN 0.313 nan 8.370 nan 0.000 0.501 231 K N 0.236 120.643 120.400 0.012 0.000 2.295 231 K HA 0.602 4.922 4.320 -0.000 0.000 0.239 231 K C -2.864 173.730 176.600 -0.010 0.000 0.991 231 K CA -2.073 54.214 56.287 0.001 0.000 0.845 231 K CB 1.041 33.537 32.500 -0.006 0.000 1.197 231 K HN -0.291 nan 8.250 nan 0.000 0.441 232 P HA 0.134 nan 4.420 nan 0.000 0.271 232 P C -0.814 176.468 177.300 -0.029 0.000 1.233 232 P CA -0.119 62.973 63.100 -0.014 0.000 0.789 232 P CB 0.401 32.096 31.700 -0.009 0.000 0.951 233 I N 1.189 121.739 120.570 -0.034 0.000 2.509 233 I HA 0.437 4.607 4.170 -0.000 0.000 0.293 233 I C -0.198 175.906 176.117 -0.022 0.000 1.020 233 I CA -0.576 60.699 61.300 -0.042 0.000 1.088 233 I CB 1.649 39.599 38.000 -0.082 0.000 1.267 233 I HN 0.089 nan 8.210 nan 0.000 0.430 234 I N 5.780 126.344 120.570 -0.011 0.000 2.509 234 I HA 0.484 4.654 4.170 -0.000 0.000 0.293 234 I C -0.847 175.284 176.117 0.024 0.000 1.020 234 I CA -0.983 60.320 61.300 0.004 0.000 1.088 234 I CB 2.221 40.216 38.000 -0.008 0.000 1.267 234 I HN 0.155 nan 8.210 nan 0.000 0.430 235 V N 4.483 124.412 119.914 0.024 0.000 2.448 235 V HA 0.441 4.561 4.120 -0.000 0.000 0.295 235 V C 0.212 176.342 176.094 0.059 0.000 1.025 235 V CA -0.537 61.779 62.300 0.027 0.000 0.859 235 V CB 1.538 33.347 31.823 -0.024 0.000 0.988 235 V HN 0.903 nan 8.190 nan 0.000 0.431 239 S N 1.205 116.964 115.700 0.098 0.000 2.795 239 S HA 0.331 4.801 4.470 -0.000 0.000 0.236 239 S C 1.973 176.652 174.600 0.131 0.000 0.973 239 S CA 1.800 60.089 58.200 0.148 0.000 0.982 239 S CB -0.983 62.340 63.200 0.204 0.000 0.786 239 S HN 2.048 nan 8.310 nan 0.000 0.538 240 G N -0.353 108.511 108.800 0.107 0.000 4.526 240 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 240 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 240 G C 0.760 175.649 174.900 -0.017 0.000 1.428 240 G CA 0.377 45.596 45.100 0.200 0.000 0.928 240 G HN 1.029 nan 8.290 nan 0.000 0.639 241 V N 2.054 121.826 119.914 -0.237 0.000 3.382 241 V HA 0.231 4.350 4.120 -0.000 0.000 0.296 241 V C 2.587 178.349 176.094 -0.554 0.000 1.529 241 V CA 2.143 64.186 62.300 -0.429 0.000 1.048 241 V CB 0.510 31.968 31.823 -0.607 0.000 0.878 241 V HN 1.189 nan 8.190 nan 0.000 0.442 242 T N -1.523 112.683 114.554 -0.580 0.000 2.881 242 T HA -0.121 4.229 4.350 -0.000 0.000 0.270 242 T C 1.959 176.388 174.700 -0.452 0.000 1.068 242 T CA 1.461 63.100 62.100 -0.769 0.000 1.131 242 T CB -0.395 67.838 68.868 -1.057 0.000 0.871 242 T HN 0.547 nan 8.240 nan 0.000 0.479 243 A N 2.630 125.280 122.820 -0.283 0.000 1.909 243 A HA -0.083 4.237 4.320 -0.000 0.000 0.221 243 A C 2.909 180.356 177.584 -0.227 0.000 1.223 243 A CA 2.953 54.874 52.037 -0.194 0.000 0.658 243 A CB -1.712 17.166 19.000 -0.202 0.000 0.831 243 A HN 1.029 nan 8.150 nan 0.000 0.462 244 A N -1.054 121.570 122.820 -0.327 0.000 2.093 244 A HA -0.065 4.254 4.320 -0.000 0.000 0.222 244 A C 2.167 179.656 177.584 -0.159 0.000 1.162 244 A CA 2.084 53.944 52.037 -0.295 0.000 0.655 244 A CB -0.963 17.878 19.000 -0.264 0.000 0.805 244 A HN 0.620 nan 8.150 nan 0.000 0.461 245 V N -0.643 119.173 119.914 -0.162 0.000 2.358 245 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 245 V C 2.505 178.633 176.094 0.057 0.000 1.047 245 V CA 1.832 64.103 62.300 -0.049 0.000 1.035 245 V CB -0.852 30.975 31.823 0.007 0.000 0.658 245 V HN 0.398 nan 8.190 nan 0.000 0.452 246 V N -0.022 119.939 119.914 0.079 0.000 2.343 246 V HA -0.209 3.910 4.120 -0.000 0.000 0.247 246 V C 2.408 178.583 176.094 0.135 0.000 1.051 246 V CA 1.588 64.000 62.300 0.187 0.000 1.036 246 V CB -0.713 31.214 31.823 0.174 0.000 0.654 246 V HN 0.442 nan 8.190 nan 0.000 0.451 247 L N 0.207 121.444 121.223 0.023 0.000 1.971 247 L HA -0.185 4.155 4.340 -0.000 0.000 0.215 247 L C 2.405 179.294 176.870 0.031 0.000 1.072 247 L CA 2.323 57.167 54.840 0.007 0.000 0.758 247 L CB -1.247 40.772 42.059 -0.067 0.000 0.889 247 L HN 0.352 nan 8.230 nan 0.000 0.433 248 L N 0.480 121.687 121.223 -0.027 0.000 2.043 248 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 248 L C 2.610 179.446 176.870 -0.057 0.000 1.075 248 L CA 2.333 57.034 54.840 -0.232 0.000 0.752 248 L CB -1.013 40.769 42.059 -0.461 0.000 0.891 248 L HN 0.343 nan 8.230 nan 0.000 0.432 249 A N -0.713 122.164 122.820 0.096 0.000 1.902 249 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 249 A C 2.257 179.990 177.584 0.249 0.000 1.181 249 A CA 2.055 54.236 52.037 0.241 0.000 0.623 249 A CB -0.872 18.349 19.000 0.367 0.000 0.818 249 A HN 0.517 nan 8.150 nan 0.000 0.443 250 L N -0.938 120.373 121.223 0.147 0.000 2.056 250 L HA -0.148 4.191 4.340 -0.000 0.000 0.207 250 L C 3.081 180.013 176.870 0.103 0.000 1.078 250 L CA 0.970 55.827 54.840 0.028 0.000 0.749 250 L CB -0.596 41.399 42.059 -0.107 0.000 0.901 250 L HN 0.424 nan 8.230 nan 0.000 0.433 251 A N -0.312 122.566 122.820 0.097 0.000 1.978 251 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 251 A C 2.321 180.102 177.584 0.328 0.000 1.170 251 A CA 2.290 54.421 52.037 0.157 0.000 0.636 251 A CB -0.837 18.168 19.000 0.009 0.000 0.810 251 A HN 0.414 nan 8.150 nan 0.000 0.448 252 T N -0.179 114.552 114.554 0.295 0.000 2.904 252 T HA -0.019 4.331 4.350 -0.000 0.000 0.267 252 T C 1.327 176.172 174.700 0.241 0.000 1.059 252 T CA 0.906 63.229 62.100 0.372 0.000 1.137 252 T CB -0.147 68.920 68.868 0.331 0.000 0.879 252 T HN 0.194 nan 8.240 nan 0.000 0.467 253 L N 1.251 122.592 121.223 0.197 0.000 2.599 253 L HA 0.164 4.504 4.340 -0.000 0.000 0.230 253 L C 0.533 177.454 176.870 0.085 0.000 1.141 253 L CA 0.846 55.764 54.840 0.129 0.000 0.877 253 L CB -0.907 41.247 42.059 0.159 0.000 1.009 253 L HN 0.213 nan 8.230 nan 0.000 0.447 254 D N -1.441 119.044 120.400 0.140 0.000 3.090 254 D HA -0.149 4.491 4.640 -0.000 0.000 0.215 254 D C 0.323 176.680 176.300 0.095 0.000 1.140 254 D CA 0.420 54.494 54.000 0.123 0.000 0.937 254 D CB -1.425 39.416 40.800 0.069 0.000 1.108 254 D HN 0.084 nan 8.370 nan 0.000 0.420 255 V N 1.419 121.395 119.914 0.104 0.000 2.763 255 V HA 0.217 4.336 4.120 -0.000 0.000 0.306 255 V C -1.119 175.024 176.094 0.081 0.000 1.059 255 V CA -0.255 62.106 62.300 0.102 0.000 1.138 255 V CB 0.613 32.499 31.823 0.105 0.000 0.940 255 V HN 0.051 nan 8.190 nan 0.000 0.489 256 P HA 0.424 nan 4.420 nan 0.000 0.289 256 P C -0.609 176.710 177.300 0.033 0.000 1.293 256 P CA -0.655 62.474 63.100 0.050 0.000 0.897 256 P CB 1.109 32.833 31.700 0.040 0.000 1.166 257 N N -1.703 117.011 118.700 0.024 0.000 2.725 257 N HA -0.103 4.636 4.740 -0.000 0.000 0.249 257 N C -0.253 175.266 175.510 0.014 0.000 1.103 257 N CA 0.529 53.585 53.050 0.011 0.000 0.707 257 N CB -2.305 36.183 38.487 0.003 0.000 1.043 257 N HN 0.205 nan 8.380 nan 0.000 0.553 258 V N 0.503 120.432 119.914 0.025 0.000 2.572 258 V HA 0.102 4.222 4.120 -0.000 0.000 0.291 258 V C 0.927 177.045 176.094 0.040 0.000 1.039 258 V CA 0.307 62.619 62.300 0.020 0.000 1.055 258 V CB 0.967 32.801 31.823 0.018 0.000 0.969 258 V HN 0.107 nan 8.190 nan 0.000 0.482 259 K N 4.230 124.648 120.400 0.030 0.000 2.318 259 K HA 0.650 4.970 4.320 -0.000 0.000 0.249 259 K C -1.356 175.259 176.600 0.025 0.000 0.942 259 K CA -1.007 55.313 56.287 0.056 0.000 0.808 259 K CB 2.271 34.799 32.500 0.048 0.000 1.189 259 K HN 0.317 nan 8.250 nan 0.000 0.428 260 L N 2.531 123.766 121.223 0.019 0.000 2.275 260 L HA 0.219 4.559 4.340 -0.000 0.000 0.288 260 L C -1.056 175.850 176.870 0.061 0.000 1.046 260 L CA -0.436 54.336 54.840 -0.112 0.000 0.805 260 L CB 0.450 42.182 42.059 -0.544 0.000 1.193 260 L HN 0.488 nan 8.230 nan 0.000 0.426 261 Y N 3.333 123.588 120.300 -0.075 0.000 2.650 261 Y HA 0.144 4.694 4.550 -0.000 0.000 0.343 261 Y C 1.149 177.034 175.900 -0.024 0.000 1.078 261 Y CA -0.900 57.189 58.100 -0.017 0.000 1.356 261 Y CB 0.165 38.626 38.460 0.001 0.000 1.204 261 Y HN 0.769 nan 8.280 nan 0.000 0.508 262 D N 3.381 123.781 120.400 -0.000 0.000 2.357 262 D HA 0.076 4.716 4.640 -0.000 0.000 0.216 262 D C 0.804 176.927 176.300 -0.295 0.000 0.973 262 D CA 1.933 55.865 54.000 -0.113 0.000 0.912 262 D CB -0.004 40.830 40.800 0.055 0.000 0.900 262 D HN 0.933 nan 8.370 nan 0.000 0.501 263 G N -1.947 106.405 108.800 -0.748 0.000 2.406 263 G HA2 0.262 4.221 3.960 -0.000 0.000 0.680 263 G HA3 0.262 4.221 3.960 -0.000 0.000 0.680 263 G C -0.762 173.873 174.900 -0.443 0.000 1.338 263 G CA -0.364 44.316 45.100 -0.700 0.000 0.941 263 G HN 0.442 nan 8.290 nan 0.000 0.633 264 A N 0.030 122.750 122.820 -0.165 0.000 2.539 264 A HA 0.599 4.918 4.320 -0.000 0.000 0.306 264 A C -0.539 177.184 177.584 0.231 0.000 1.392 264 A CA 0.410 52.533 52.037 0.144 0.000 1.060 264 A CB -0.404 18.700 19.000 0.173 0.000 1.134 264 A HN 1.752 nan 8.150 nan 0.000 0.542 265 W N 2.278 123.592 121.300 0.024 0.000 3.256 265 W HA 0.472 5.131 4.660 -0.001 0.000 0.324 265 W C 0.265 176.802 176.519 0.030 0.000 1.196 265 W CA -0.232 57.120 57.345 0.012 0.000 1.206 265 W CB 1.419 30.871 29.460 -0.013 0.000 1.385 265 W HN 0.777 nan 8.180 nan 0.000 0.522 266 S N 3.203 118.484 115.700 -0.698 0.000 2.571 266 S HA 0.043 4.513 4.470 -0.000 0.000 0.298 266 S C 0.641 174.937 174.600 -0.507 0.000 1.280 266 S CA 1.674 59.502 58.200 -0.620 0.000 1.052 266 S CB 0.909 63.655 63.200 -0.756 0.000 0.799 266 S HN 0.796 nan 8.310 nan 0.000 0.501 267 E N -0.477 119.573 120.200 -0.250 0.000 4.308 267 E HA -0.251 4.099 4.350 -0.000 0.000 0.178 267 E C 0.344 176.941 176.600 -0.004 0.000 1.202 267 E CA 2.355 58.681 56.400 -0.123 0.000 2.440 267 E CB -1.590 28.022 29.700 -0.147 0.000 1.767 267 E HN 1.675 nan 8.360 nan 0.000 0.455 268 W N 0.000 121.337 121.300 0.062 0.000 2.388 268 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 268 W CA 0.000 nan 57.345 nan 0.000 1.226 268 W CB 0.000 nan 29.460 nan 0.000 1.126 268 W HN 0.000 nan 8.180 nan 0.000 0.535