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 3lq7_1_B DATA FIRST_RESID 14 DATA SEQUENCE KPNPTITVFE RSXXXXXXLA RDMPVRWALE EVGQPYHVRR LSFXXXXXXX DATA SEQUENCE XXXXQPFGQI PSYEQGDLIL FESGAIVMHI AQHHSGLLPE DQLRRARTVA DATA SEQUENCE WMFAALNTIE PSILNFTTVW LFERNEPWHE ARLARTKEQL LKRLDELSAW DATA SEQUENCE LGDREWLEGS FSAADILMIC VLRRLESSGI LKDYGNLLAY VERGKARPAF DATA SEQUENCE KRAFDAQLAV FTAA 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 14 K HA 0.000 nan 4.320 nan 0.000 0.191 14 K C 0.000 176.636 176.600 0.060 0.000 0.988 14 K CA 0.000 56.319 56.287 0.054 0.000 0.838 14 K CB 0.000 32.538 32.500 0.063 0.000 1.064 15 P HA 0.100 nan 4.420 nan 0.000 0.270 15 P C -0.834 176.504 177.300 0.063 0.000 1.223 15 P CA -0.393 62.741 63.100 0.057 0.000 0.785 15 P CB 0.442 32.172 31.700 0.050 0.000 0.923 16 N N 1.827 120.571 118.700 0.072 0.000 2.492 16 N HA 0.157 4.890 4.740 -0.012 0.000 0.262 16 N C -2.134 173.398 175.510 0.037 0.000 1.202 16 N CA -0.891 52.181 53.050 0.037 0.000 0.926 16 N CB -0.626 37.837 38.487 -0.040 0.000 1.078 16 N HN 0.308 nan 8.380 nan 0.000 0.454 17 P HA 0.167 nan 4.420 nan 0.000 0.272 17 P C -0.591 176.673 177.300 -0.058 0.000 1.230 17 P CA -0.016 62.971 63.100 -0.187 0.000 0.788 17 P CB 0.575 32.068 31.700 -0.345 0.000 0.949 18 T N 2.096 116.580 114.554 -0.116 0.000 2.809 18 T HA 0.606 4.949 4.350 -0.012 0.000 0.284 18 T C 0.225 174.921 174.700 -0.006 0.000 0.992 18 T CA -0.444 61.676 62.100 0.035 0.000 0.957 18 T CB 0.088 68.991 68.868 0.059 0.000 0.942 18 T HN 0.306 nan 8.240 nan 0.000 0.439 19 I N 0.133 120.762 120.570 0.098 0.000 2.822 19 I HA 0.864 5.027 4.170 -0.012 0.000 0.312 19 I C -0.611 175.562 176.117 0.093 0.000 1.011 19 I CA -0.645 60.718 61.300 0.105 0.000 1.105 19 I CB 2.097 40.174 38.000 0.128 0.000 1.291 19 I HN 0.368 nan 8.210 nan 0.000 0.474 20 T N 4.452 119.041 114.554 0.057 0.000 2.847 20 T HA 0.566 4.909 4.350 -0.012 0.000 0.291 20 T C -0.342 174.323 174.700 -0.060 0.000 0.998 20 T CA -0.574 61.537 62.100 0.019 0.000 0.967 20 T CB 1.369 70.247 68.868 0.016 0.000 0.954 20 T HN 0.713 nan 8.240 nan 0.000 0.441 21 V N 0.749 120.640 119.914 -0.039 0.000 3.019 21 V HA 0.819 4.932 4.120 -0.012 0.000 0.317 21 V C -0.661 175.412 176.094 -0.035 0.000 1.094 21 V CA -1.255 60.992 62.300 -0.088 0.000 1.000 21 V CB 1.327 33.165 31.823 0.025 0.000 1.060 21 V HN 0.771 nan 8.190 nan 0.000 0.443 22 F N 0.115 120.120 119.950 0.090 0.000 2.375 22 F HA 0.496 5.015 4.527 -0.014 0.000 0.317 22 F C 1.240 177.074 175.800 0.057 0.000 1.124 22 F CA -0.668 57.379 58.000 0.078 0.000 1.050 22 F CB 1.156 40.209 39.000 0.088 0.000 1.314 22 F HN 0.574 nan 8.300 nan 0.000 0.511 23 E N 0.386 120.737 120.200 0.251 0.000 2.411 23 E HA 0.164 4.507 4.350 -0.012 0.000 0.204 23 E C -0.864 175.763 176.600 0.044 0.000 1.059 23 E CA -0.058 56.401 56.400 0.098 0.000 1.112 23 E CB 0.285 30.005 29.700 0.034 0.000 1.168 23 E HN 0.335 nan 8.360 nan 0.000 0.445 24 R N 0.754 121.336 120.500 0.137 0.000 2.468 24 R HA 0.340 4.673 4.340 -0.012 0.000 0.302 24 R C -0.778 175.631 176.300 0.182 0.000 1.041 24 R CA -0.346 55.818 56.100 0.105 0.000 0.899 24 R CB 1.603 31.955 30.300 0.086 0.000 1.167 24 R HN 0.097 nan 8.270 nan 0.000 0.483 33 A N 0.254 123.121 122.820 0.079 0.000 2.346 33 A HA 0.379 4.692 4.320 -0.012 0.000 0.252 33 A C 1.067 178.691 177.584 0.066 0.000 1.089 33 A CA 0.025 52.114 52.037 0.087 0.000 0.797 33 A CB 0.309 19.367 19.000 0.097 0.000 1.047 33 A HN 0.306 nan 8.150 nan 0.000 0.494 34 R N -0.161 120.374 120.500 0.058 0.000 2.328 34 R HA -0.090 4.242 4.340 -0.012 0.000 0.207 34 R C 0.797 177.115 176.300 0.030 0.000 1.056 34 R CA 1.163 57.289 56.100 0.045 0.000 1.016 34 R CB -0.014 30.308 30.300 0.037 0.000 0.872 34 R HN 0.897 nan 8.270 nan 0.000 0.471 35 D N 0.030 120.444 120.400 0.023 0.000 2.289 35 D HA -0.163 4.470 4.640 -0.012 0.000 0.207 35 D C 1.735 178.047 176.300 0.019 0.000 0.966 35 D CA 0.423 54.432 54.000 0.016 0.000 0.868 35 D CB -0.049 40.760 40.800 0.015 0.000 0.943 35 D HN 0.045 nan 8.370 nan 0.000 0.514 36 M N 1.821 121.437 119.600 0.027 0.000 2.082 36 M HA -0.061 4.412 4.480 -0.012 0.000 0.258 36 M C -1.187 175.188 176.300 0.125 0.000 1.069 36 M CA 1.557 56.875 55.300 0.030 0.000 1.102 36 M CB -1.257 31.349 32.600 0.010 0.000 1.336 36 M HN -0.064 nan 8.290 nan 0.000 0.404 37 P HA -0.074 nan 4.420 nan 0.000 0.217 37 P C 1.816 179.161 177.300 0.074 0.000 1.150 37 P CA 1.150 64.351 63.100 0.168 0.000 0.832 37 P CB -0.175 31.573 31.700 0.080 0.000 0.787 38 V N 0.090 120.015 119.914 0.018 0.000 2.358 38 V HA -0.214 3.899 4.120 -0.012 0.000 0.246 38 V C 2.559 178.602 176.094 -0.083 0.000 1.047 38 V CA 1.732 64.010 62.300 -0.037 0.000 1.035 38 V CB -0.965 30.841 31.823 -0.027 0.000 0.658 38 V HN 0.050 nan 8.190 nan 0.000 0.452 39 R N -1.321 119.134 120.500 -0.075 0.000 2.091 39 R HA -0.229 4.104 4.340 -0.012 0.000 0.238 39 R C 2.175 178.500 176.300 0.042 0.000 1.136 39 R CA 2.086 58.111 56.100 -0.124 0.000 0.959 39 R CB -0.428 29.861 30.300 -0.019 0.000 0.856 39 R HN 0.641 nan 8.270 nan 0.000 0.437 40 W N 1.264 122.511 121.300 -0.088 0.000 2.388 40 W HA -0.031 4.621 4.660 -0.012 0.000 0.294 40 W C 2.043 178.568 176.519 0.010 0.000 1.212 40 W CA 1.104 58.436 57.345 -0.023 0.000 1.271 40 W CB -0.634 28.843 29.460 0.027 0.000 1.126 40 W HN 0.086 nan 8.180 nan 0.000 0.535 41 A N 0.340 123.208 122.820 0.079 0.000 1.898 41 A HA -0.153 4.160 4.320 -0.012 0.000 0.216 41 A C 2.262 179.852 177.584 0.009 0.000 1.181 41 A CA 1.783 53.797 52.037 -0.038 0.000 0.620 41 A CB -1.028 17.917 19.000 -0.091 0.000 0.819 41 A HN 0.307 nan 8.150 nan 0.000 0.442 42 L N -0.652 120.558 121.223 -0.022 0.000 2.046 42 L HA -0.165 4.167 4.340 -0.012 0.000 0.208 42 L C 2.684 179.582 176.870 0.047 0.000 1.077 42 L CA 1.215 56.034 54.840 -0.035 0.000 0.747 42 L CB -0.485 41.427 42.059 -0.245 0.000 0.896 42 L HN 0.336 nan 8.230 nan 0.000 0.432 43 E N -0.050 120.214 120.200 0.106 0.000 2.051 43 E HA -0.248 4.095 4.350 -0.012 0.000 0.192 43 E C 2.055 178.737 176.600 0.137 0.000 0.991 43 E CA 1.074 57.567 56.400 0.155 0.000 0.799 43 E CB -0.062 29.754 29.700 0.193 0.000 0.748 43 E HN 0.335 nan 8.360 nan 0.000 0.449 44 E N 0.569 120.871 120.200 0.170 0.000 2.118 44 E HA -0.116 4.227 4.350 -0.012 0.000 0.195 44 E C 1.890 178.531 176.600 0.069 0.000 0.992 44 E CA 0.621 57.102 56.400 0.135 0.000 0.804 44 E CB -0.092 29.687 29.700 0.131 0.000 0.741 44 E HN 0.020 nan 8.360 nan 0.000 0.458 45 V N -1.505 118.437 119.914 0.046 0.000 3.354 45 V HA 0.200 4.313 4.120 -0.012 0.000 0.258 45 V C 1.275 177.346 176.094 -0.039 0.000 1.159 45 V CA 1.093 63.399 62.300 0.010 0.000 1.125 45 V CB 0.227 32.066 31.823 0.027 0.000 0.774 45 V HN 0.552 nan 8.190 nan 0.000 0.464 46 G N 0.505 109.299 108.800 -0.010 0.000 2.157 46 G HA2 -0.290 3.663 3.960 -0.012 0.000 0.239 46 G HA3 -0.290 3.663 3.960 -0.012 0.000 0.239 46 G C 0.174 175.053 174.900 -0.035 0.000 0.982 46 G CA 0.367 45.459 45.100 -0.012 0.000 0.650 46 G HN 0.585 nan 8.290 nan 0.000 0.527 47 Q N 1.672 121.434 119.800 -0.063 0.000 2.293 47 Q HA 0.515 4.848 4.340 -0.012 0.000 0.263 47 Q C -1.768 174.282 176.000 0.083 0.000 1.002 47 Q CA -1.588 54.181 55.803 -0.057 0.000 0.910 47 Q CB 1.094 29.759 28.738 -0.121 0.000 1.185 47 Q HN 0.336 nan 8.270 nan 0.000 0.401 48 P HA 0.114 nan 4.420 nan 0.000 0.274 48 P C -1.576 175.729 177.300 0.009 0.000 1.231 48 P CA -0.036 63.068 63.100 0.007 0.000 0.790 48 P CB 0.342 31.993 31.700 -0.082 0.000 0.951 49 Y N -1.828 118.317 120.300 -0.258 0.000 2.558 49 Y HA 0.513 5.055 4.550 -0.012 0.000 0.333 49 Y C -0.795 174.887 175.900 -0.363 0.000 1.125 49 Y CA -1.160 56.757 58.100 -0.305 0.000 1.039 49 Y CB 0.896 39.295 38.460 -0.102 0.000 1.331 49 Y HN 0.322 nan 8.280 nan 0.000 0.456 50 H N 1.798 120.897 119.070 0.048 0.000 2.502 50 H HA 0.693 5.242 4.556 -0.012 0.000 0.338 50 H C -1.025 174.342 175.328 0.065 0.000 1.155 50 H CA -0.960 55.076 56.048 -0.020 0.000 1.237 50 H CB 2.486 32.240 29.762 -0.013 0.000 1.534 50 H HN 0.592 nan 8.280 nan 0.000 0.523 51 V N 3.409 123.410 119.914 0.145 0.000 2.407 51 V HA 0.284 4.397 4.120 -0.012 0.000 0.291 51 V C 0.368 176.518 176.094 0.093 0.000 1.018 51 V CA -0.747 61.633 62.300 0.132 0.000 0.842 51 V CB 1.340 33.229 31.823 0.109 0.000 0.996 51 V HN 0.592 nan 8.190 nan 0.000 0.426 52 R N 3.520 124.072 120.500 0.086 0.000 2.368 52 R HA 0.658 4.990 4.340 -0.012 0.000 0.302 52 R C -0.572 175.770 176.300 0.070 0.000 1.002 52 R CA -0.809 55.329 56.100 0.063 0.000 0.929 52 R CB 1.769 32.102 30.300 0.054 0.000 1.073 52 R HN 0.627 nan 8.270 nan 0.000 0.464 53 R N 2.040 122.581 120.500 0.069 0.000 2.598 53 R HA 0.610 4.943 4.340 -0.012 0.000 0.279 53 R C -0.495 175.876 176.300 0.119 0.000 0.984 53 R CA -0.514 55.642 56.100 0.094 0.000 0.999 53 R CB 1.003 31.348 30.300 0.074 0.000 1.114 53 R HN 0.380 nan 8.270 nan 0.000 0.493 54 L N -0.248 121.103 121.223 0.214 0.000 2.469 54 L HA 0.609 4.941 4.340 -0.012 0.000 0.256 54 L C -0.971 176.064 176.870 0.275 0.000 1.006 54 L CA -0.542 54.454 54.840 0.259 0.000 0.832 54 L CB 2.949 45.236 42.059 0.380 0.000 1.421 54 L HN 0.672 nan 8.230 nan 0.000 0.410 55 S N 0.215 115.946 115.700 0.052 0.000 2.556 55 S HA 0.771 5.233 4.470 -0.012 0.000 0.271 55 S C -1.446 173.021 174.600 -0.222 0.000 1.135 55 S CA -0.448 57.686 58.200 -0.110 0.000 0.858 55 S CB 2.081 65.219 63.200 -0.103 0.000 1.114 55 S HN 0.338 nan 8.310 nan 0.000 0.468 69 P HA -0.009 nan 4.420 nan 0.000 0.228 69 P C -0.071 176.711 177.300 -0.862 0.000 1.151 69 P CA 1.028 63.627 63.100 -0.835 0.000 0.770 69 P CB 0.205 31.210 31.700 -1.158 0.000 0.786 70 F N -2.240 117.589 119.950 -0.200 0.000 2.661 70 F HA 0.396 4.921 4.527 -0.004 0.000 0.306 70 F C 1.457 177.217 175.800 -0.067 0.000 1.094 70 F CA -0.121 57.820 58.000 -0.099 0.000 1.254 70 F CB -0.117 38.857 39.000 -0.044 0.000 1.040 70 F HN -0.144 nan 8.300 nan 0.000 0.562 71 G N 1.670 110.475 108.800 0.009 0.000 2.295 71 G HA2 -0.269 3.684 3.960 -0.012 0.000 0.287 71 G HA3 -0.269 3.684 3.960 -0.012 0.000 0.287 71 G C -0.197 174.771 174.900 0.112 0.000 1.055 71 G CA -0.093 45.011 45.100 0.007 0.000 0.922 71 G HN 0.428 nan 8.290 nan 0.000 0.503 72 Q N -0.890 118.973 119.800 0.106 0.000 2.342 72 Q HA 0.629 4.962 4.340 -0.012 0.000 0.267 72 Q C 0.850 176.840 176.000 -0.016 0.000 1.038 72 Q CA -1.022 54.836 55.803 0.091 0.000 0.832 72 Q CB 2.052 30.865 28.738 0.124 0.000 1.323 72 Q HN 0.674 nan 8.270 nan 0.000 0.448 73 I N -0.519 119.956 120.570 -0.159 0.000 2.581 73 I HA 0.522 4.685 4.170 -0.012 0.000 0.288 73 I C -2.362 173.724 176.117 -0.052 0.000 1.047 73 I CA -2.023 59.146 61.300 -0.219 0.000 1.374 73 I CB 0.578 38.305 38.000 -0.455 0.000 1.423 73 I HN 0.340 nan 8.210 nan 0.000 0.549 74 P HA 0.263 nan 4.420 nan 0.000 0.290 74 P C -0.902 176.439 177.300 0.069 0.000 1.283 74 P CA -0.621 62.477 63.100 -0.004 0.000 0.869 74 P CB 1.814 33.530 31.700 0.028 0.000 1.100 75 S N 1.288 117.030 115.700 0.069 0.000 2.584 75 S HA 0.400 4.863 4.470 -0.012 0.000 0.273 75 S C -1.249 173.460 174.600 0.182 0.000 1.311 75 S CA -0.277 58.001 58.200 0.129 0.000 1.034 75 S CB -0.251 63.002 63.200 0.090 0.000 0.939 75 S HN 0.441 nan 8.310 nan 0.000 0.513 76 Y N 2.575 122.912 120.300 0.062 0.000 2.338 76 Y HA 0.476 5.018 4.550 -0.013 0.000 0.333 76 Y C -0.674 175.261 175.900 0.059 0.000 0.968 76 Y CA -0.491 57.642 58.100 0.056 0.000 1.123 76 Y CB 1.097 39.583 38.460 0.045 0.000 1.165 76 Y HN 0.665 nan 8.280 nan 0.000 0.452 77 E N 5.534 125.598 120.200 -0.225 0.000 2.199 77 E HA 0.284 4.627 4.350 -0.012 0.000 0.265 77 E C -1.473 174.961 176.600 -0.276 0.000 0.882 77 E CA -0.938 55.374 56.400 -0.148 0.000 0.759 77 E CB 2.278 31.948 29.700 -0.050 0.000 1.148 77 E HN 0.591 nan 8.360 nan 0.000 0.412 78 Q N 2.613 122.330 119.800 -0.138 0.000 2.526 78 Q HA 0.355 4.688 4.340 -0.012 0.000 0.238 78 Q C 0.078 176.081 176.000 0.006 0.000 0.866 78 Q CA 0.169 55.928 55.803 -0.074 0.000 0.801 78 Q CB 0.997 29.716 28.738 -0.032 0.000 1.380 78 Q HN 0.824 nan 8.270 nan 0.000 0.446 79 G N 3.707 112.510 108.800 0.005 0.000 2.565 79 G HA2 -0.328 3.624 3.960 -0.012 0.000 0.295 79 G HA3 -0.328 3.624 3.960 -0.012 0.000 0.295 79 G C 0.196 175.102 174.900 0.011 0.000 1.165 79 G CA 0.434 45.542 45.100 0.013 0.000 0.977 79 G HN 0.696 nan 8.290 nan 0.000 0.546 80 D N 0.595 121.003 120.400 0.014 0.000 2.340 80 D HA 0.176 4.809 4.640 -0.012 0.000 0.220 80 D C 0.943 177.253 176.300 0.017 0.000 1.039 80 D CA 0.259 54.267 54.000 0.013 0.000 0.866 80 D CB 0.334 41.141 40.800 0.012 0.000 0.913 80 D HN 0.267 nan 8.370 nan 0.000 0.523 81 L N 1.479 122.713 121.223 0.018 0.000 2.265 81 L HA 0.322 4.655 4.340 -0.012 0.000 0.288 81 L C -0.800 176.102 176.870 0.053 0.000 1.058 81 L CA -0.346 54.506 54.840 0.020 0.000 0.809 81 L CB 0.633 42.686 42.059 -0.011 0.000 1.179 81 L HN -0.260 nan 8.230 nan 0.000 0.429 82 I N 5.948 126.560 120.570 0.071 0.000 2.441 82 I HA 0.483 4.646 4.170 -0.012 0.000 0.295 82 I C -0.565 175.649 176.117 0.162 0.000 0.994 82 I CA -0.179 61.191 61.300 0.116 0.000 1.144 82 I CB 1.678 39.737 38.000 0.098 0.000 1.314 82 I HN 0.472 nan 8.210 nan 0.000 0.445 83 L N 6.040 127.395 121.223 0.220 0.000 2.401 83 L HA 0.649 4.981 4.340 -0.012 0.000 0.266 83 L C -0.875 176.156 176.870 0.269 0.000 0.991 83 L CA -0.692 54.252 54.840 0.174 0.000 0.818 83 L CB 1.873 43.958 42.059 0.043 0.000 1.321 83 L HN 0.571 nan 8.230 nan 0.000 0.413 84 F N -0.530 119.447 119.950 0.044 0.000 2.654 84 F HA 0.780 5.303 4.527 -0.006 0.000 0.334 84 F C -0.793 175.021 175.800 0.023 0.000 1.078 84 F CA -0.946 57.084 58.000 0.051 0.000 0.986 84 F CB 1.194 40.245 39.000 0.085 0.000 1.362 84 F HN 0.401 nan 8.300 nan 0.000 0.498 85 E N 0.352 120.599 120.200 0.078 0.000 7.439 85 E HA -0.147 4.196 4.350 -0.012 0.000 0.300 85 E C 0.496 177.036 176.600 -0.100 0.000 0.813 85 E CA 0.541 56.907 56.400 -0.058 0.000 1.419 85 E CB -0.942 28.630 29.700 -0.212 0.000 0.921 85 E HN 0.843 nan 8.360 nan 0.000 0.266 86 S N 1.553 117.217 115.700 -0.059 0.000 2.380 86 S HA -0.223 4.240 4.470 -0.012 0.000 0.229 86 S C 1.803 176.324 174.600 -0.133 0.000 1.043 86 S CA 1.655 59.811 58.200 -0.074 0.000 1.038 86 S CB -0.042 63.134 63.200 -0.040 0.000 0.872 86 S HN 0.721 nan 8.310 nan 0.000 0.456 87 G N 1.170 109.867 108.800 -0.172 0.000 2.418 87 G HA2 -0.042 3.911 3.960 -0.012 0.000 0.217 87 G HA3 -0.042 3.911 3.960 -0.012 0.000 0.217 87 G C 1.523 176.271 174.900 -0.255 0.000 1.158 87 G CA 0.912 45.864 45.100 -0.245 0.000 0.771 87 G HN 0.614 nan 8.290 nan 0.000 0.545 88 A N 0.460 123.131 122.820 -0.248 0.000 1.929 88 A HA 0.190 4.503 4.320 -0.012 0.000 0.216 88 A C 2.379 179.833 177.584 -0.216 0.000 1.176 88 A CA 0.988 52.883 52.037 -0.237 0.000 0.628 88 A CB -0.251 18.575 19.000 -0.290 0.000 0.816 88 A HN 0.355 nan 8.150 nan 0.000 0.444 89 I N -0.480 119.950 120.570 -0.234 0.000 2.142 89 I HA -0.213 3.950 4.170 -0.012 0.000 0.240 89 I C 2.351 178.300 176.117 -0.279 0.000 1.078 89 I CA 1.168 62.278 61.300 -0.317 0.000 1.343 89 I CB -0.410 37.440 38.000 -0.249 0.000 1.046 89 I HN 0.131 nan 8.210 nan 0.000 0.405 90 V N 0.372 120.163 119.914 -0.204 0.000 2.332 90 V HA -0.328 3.785 4.120 -0.012 0.000 0.248 90 V C 2.546 178.537 176.094 -0.171 0.000 1.055 90 V CA 1.661 63.853 62.300 -0.179 0.000 1.038 90 V CB -0.527 31.193 31.823 -0.172 0.000 0.651 90 V HN 0.401 nan 8.190 nan 0.000 0.450 91 M N -0.559 118.941 119.600 -0.166 0.000 2.065 91 M HA -0.221 4.251 4.480 -0.012 0.000 0.259 91 M C 2.302 178.541 176.300 -0.102 0.000 1.069 91 M CA 2.383 57.600 55.300 -0.138 0.000 1.110 91 M CB -1.184 31.338 32.600 -0.130 0.000 1.328 91 M HN 0.552 nan 8.290 nan 0.000 0.405 92 H N 0.207 119.171 119.070 -0.176 0.000 2.352 92 H HA -0.070 4.480 4.556 -0.010 0.000 0.299 92 H C 1.815 177.099 175.328 -0.073 0.000 1.097 92 H CA 2.154 58.141 56.048 -0.101 0.000 1.311 92 H CB -0.306 29.347 29.762 -0.182 0.000 1.377 92 H HN 0.357 nan 8.280 nan 0.000 0.504 93 I N 0.024 120.450 120.570 -0.240 0.000 2.226 93 I HA -0.271 3.892 4.170 -0.012 0.000 0.245 93 I C 2.668 178.698 176.117 -0.144 0.000 1.100 93 I CA 1.218 62.420 61.300 -0.163 0.000 1.374 93 I CB -0.422 37.548 38.000 -0.050 0.000 1.057 93 I HN 0.440 nan 8.210 nan 0.000 0.413 94 A N 0.560 123.289 122.820 -0.151 0.000 1.968 94 A HA -0.200 4.113 4.320 -0.012 0.000 0.217 94 A C 2.248 179.716 177.584 -0.193 0.000 1.169 94 A CA 1.373 53.328 52.037 -0.137 0.000 0.638 94 A CB -0.545 18.367 19.000 -0.146 0.000 0.812 94 A HN 0.643 nan 8.150 nan 0.000 0.446 95 Q N -1.718 117.910 119.800 -0.286 0.000 2.424 95 Q HA -0.039 4.294 4.340 -0.012 0.000 0.204 95 Q C 0.832 176.490 176.000 -0.570 0.000 0.933 95 Q CA 1.359 56.925 55.803 -0.395 0.000 0.929 95 Q CB -0.342 28.143 28.738 -0.421 0.000 1.037 95 Q HN 0.825 nan 8.270 nan 0.000 0.511 96 H N -0.814 118.019 119.070 -0.394 0.000 2.705 96 H HA 0.276 4.825 4.556 -0.012 0.000 0.269 96 H C -0.375 174.668 175.328 -0.475 0.000 0.998 96 H CA 0.044 55.820 56.048 -0.453 0.000 1.193 96 H CB 0.522 29.931 29.762 -0.588 0.000 1.485 96 H HN 0.352 nan 8.280 nan 0.000 0.521 97 H N -1.702 117.358 119.070 -0.016 0.000 2.927 97 H HA 0.501 5.050 4.556 -0.012 0.000 0.316 97 H C -0.551 174.757 175.328 -0.033 0.000 1.403 97 H CA -1.198 54.842 56.048 -0.013 0.000 1.288 97 H CB 1.518 31.275 29.762 -0.009 0.000 1.944 97 H HN -0.055 nan 8.280 nan 0.000 0.629 98 S N -0.735 115.039 115.700 0.124 0.000 2.501 98 S HA 0.497 4.960 4.470 -0.012 0.000 0.301 98 S C 0.840 175.461 174.600 0.035 0.000 1.096 98 S CA 0.314 58.544 58.200 0.049 0.000 1.063 98 S CB 0.600 63.825 63.200 0.042 0.000 1.042 98 S HN 1.123 nan 8.310 nan 0.000 0.494 99 G N 3.049 111.856 108.800 0.013 0.000 2.231 99 G HA2 -0.158 3.795 3.960 -0.012 0.000 0.206 99 G HA3 -0.158 3.795 3.960 -0.012 0.000 0.206 99 G C 0.473 175.371 174.900 -0.003 0.000 0.996 99 G CA 0.249 45.358 45.100 0.015 0.000 0.645 99 G HN 0.680 nan 8.290 nan 0.000 0.498 100 L N -0.116 121.083 121.223 -0.040 0.000 2.590 100 L HA 0.544 4.877 4.340 -0.012 0.000 0.227 100 L C 0.736 177.523 176.870 -0.138 0.000 1.099 100 L CA 0.309 55.081 54.840 -0.114 0.000 0.872 100 L CB 0.417 42.399 42.059 -0.128 0.000 1.088 100 L HN 0.123 nan 8.230 nan 0.000 0.479 101 L N 0.502 121.669 121.223 -0.094 0.000 2.385 101 L HA 0.459 4.792 4.340 -0.012 0.000 0.273 101 L C -2.327 174.511 176.870 -0.053 0.000 0.990 101 L CA -1.792 52.998 54.840 -0.084 0.000 0.821 101 L CB 2.319 44.321 42.059 -0.094 0.000 1.279 101 L HN -0.215 nan 8.230 nan 0.000 0.412 102 P HA 0.092 nan 4.420 nan 0.000 0.271 102 P C 0.098 177.387 177.300 -0.018 0.000 1.218 102 P CA -0.230 62.861 63.100 -0.015 0.000 0.780 102 P CB 1.100 32.801 31.700 0.002 0.000 0.901 103 E N 0.916 121.110 120.200 -0.011 0.000 2.072 103 E HA -0.115 4.228 4.350 -0.012 0.000 0.190 103 E C 0.240 176.834 176.600 -0.010 0.000 0.982 103 E CA 0.708 57.100 56.400 -0.014 0.000 0.803 103 E CB -0.525 29.171 29.700 -0.007 0.000 0.755 103 E HN 0.511 nan 8.360 nan 0.000 0.453 104 D N 0.073 120.473 120.400 -0.000 0.000 2.487 104 D HA -0.081 4.552 4.640 -0.012 0.000 0.243 104 D C 0.805 177.105 176.300 0.000 0.000 1.154 104 D CA 0.294 54.296 54.000 0.004 0.000 0.876 104 D CB 0.705 41.513 40.800 0.013 0.000 1.161 104 D HN 0.014 nan 8.370 nan 0.000 0.478 105 Q N 2.931 122.729 119.800 -0.003 0.000 2.167 105 Q HA -0.097 4.236 4.340 -0.012 0.000 0.202 105 Q C 1.905 177.903 176.000 -0.003 0.000 0.970 105 Q CA 0.983 56.781 55.803 -0.008 0.000 0.855 105 Q CB -0.003 28.728 28.738 -0.011 0.000 0.911 105 Q HN 0.677 nan 8.270 nan 0.000 0.438 106 L N -0.434 120.792 121.223 0.005 0.000 2.131 106 L HA -0.078 4.255 4.340 -0.012 0.000 0.206 106 L C 2.532 179.417 176.870 0.025 0.000 1.087 106 L CA 0.802 55.649 54.840 0.011 0.000 0.767 106 L CB -0.377 41.691 42.059 0.016 0.000 0.917 106 L HN 0.070 nan 8.230 nan 0.000 0.441 107 R N 0.036 120.554 120.500 0.030 0.000 2.073 107 R HA -0.095 4.238 4.340 -0.012 0.000 0.229 107 R C 2.458 178.780 176.300 0.036 0.000 1.120 107 R CA 0.987 57.114 56.100 0.045 0.000 0.967 107 R CB -0.235 30.089 30.300 0.040 0.000 0.862 107 R HN 0.273 nan 8.270 nan 0.000 0.436 108 R N 0.628 121.136 120.500 0.013 0.000 2.081 108 R HA -0.097 4.236 4.340 -0.012 0.000 0.235 108 R C 2.143 178.445 176.300 0.003 0.000 1.131 108 R CA 1.470 57.569 56.100 -0.002 0.000 0.960 108 R CB -0.175 30.113 30.300 -0.019 0.000 0.856 108 R HN 0.188 nan 8.270 nan 0.000 0.436 109 A N 1.173 123.993 122.820 -0.000 0.000 1.902 109 A HA -0.148 4.165 4.320 -0.012 0.000 0.217 109 A C 2.123 179.702 177.584 -0.009 0.000 1.181 109 A CA 1.253 53.284 52.037 -0.011 0.000 0.623 109 A CB -0.425 18.561 19.000 -0.024 0.000 0.818 109 A HN 0.318 nan 8.150 nan 0.000 0.443 110 R N -0.842 119.665 120.500 0.011 0.000 2.120 110 R HA -0.083 4.250 4.340 -0.012 0.000 0.234 110 R C 2.156 178.521 176.300 0.109 0.000 1.123 110 R CA 1.691 57.807 56.100 0.025 0.000 0.975 110 R CB -0.779 29.574 30.300 0.089 0.000 0.866 110 R HN 0.550 nan 8.270 nan 0.000 0.446 111 T N 0.944 115.566 114.554 0.112 0.000 2.746 111 T HA -0.083 4.260 4.350 -0.012 0.000 0.267 111 T C 2.062 176.821 174.700 0.098 0.000 1.039 111 T CA 1.314 63.488 62.100 0.123 0.000 1.142 111 T CB -0.183 68.704 68.868 0.031 0.000 0.866 111 T HN 0.000 nan 8.240 nan 0.000 0.444 112 V N 1.923 121.873 119.914 0.059 0.000 2.392 112 V HA -0.188 3.924 4.120 -0.012 0.000 0.249 112 V C 2.901 179.097 176.094 0.169 0.000 1.059 112 V CA 1.595 63.956 62.300 0.100 0.000 1.051 112 V CB -1.330 30.558 31.823 0.108 0.000 0.658 112 V HN 0.532 nan 8.190 nan 0.000 0.455 113 A N -0.827 122.009 122.820 0.026 0.000 1.883 113 A HA -0.255 4.058 4.320 -0.012 0.000 0.217 113 A C 1.961 179.446 177.584 -0.165 0.000 1.186 113 A CA 1.995 53.955 52.037 -0.128 0.000 0.624 113 A CB -0.891 17.905 19.000 -0.341 0.000 0.822 113 A HN 0.665 nan 8.150 nan 0.000 0.444 114 W N -0.389 120.873 121.300 -0.062 0.000 2.402 114 W HA -0.100 4.553 4.660 -0.012 0.000 0.286 114 W C 2.525 179.004 176.519 -0.067 0.000 1.221 114 W CA 1.193 58.483 57.345 -0.091 0.000 1.257 114 W CB -0.274 29.120 29.460 -0.110 0.000 1.120 114 W HN 0.264 nan 8.180 nan 0.000 0.551 115 M N -1.580 118.105 119.600 0.141 0.000 2.159 115 M HA -0.169 4.304 4.480 -0.012 0.000 0.263 115 M C 1.725 177.960 176.300 -0.110 0.000 1.063 115 M CA 1.623 56.905 55.300 -0.029 0.000 1.110 115 M CB -0.805 31.714 32.600 -0.135 0.000 1.374 115 M HN -0.046 nan 8.290 nan 0.000 0.411 116 F N 0.420 120.337 119.950 -0.054 0.000 2.128 116 F HA -0.091 4.428 4.527 -0.013 0.000 0.295 116 F C 2.692 178.446 175.800 -0.076 0.000 1.100 116 F CA 1.366 59.319 58.000 -0.079 0.000 1.260 116 F CB -0.609 38.323 39.000 -0.113 0.000 1.009 116 F HN 0.087 nan 8.300 nan 0.000 0.476 117 A N 0.108 122.973 122.820 0.075 0.000 1.948 117 A HA -0.196 4.117 4.320 -0.012 0.000 0.220 117 A C 2.357 179.984 177.584 0.072 0.000 1.177 117 A CA 1.895 53.931 52.037 -0.001 0.000 0.636 117 A CB -1.342 17.555 19.000 -0.171 0.000 0.815 117 A HN 0.349 nan 8.150 nan 0.000 0.449 118 A N -0.491 122.397 122.820 0.113 0.000 1.902 118 A HA -0.026 4.287 4.320 -0.012 0.000 0.217 118 A C 2.082 179.696 177.584 0.050 0.000 1.181 118 A CA 1.640 53.737 52.037 0.100 0.000 0.623 118 A CB -0.466 18.587 19.000 0.089 0.000 0.818 118 A HN 0.499 nan 8.150 nan 0.000 0.443 119 L N -0.748 120.482 121.223 0.011 0.000 2.463 119 L HA 0.063 4.396 4.340 -0.012 0.000 0.219 119 L C 1.885 178.760 176.870 0.008 0.000 1.088 119 L CA 1.036 55.871 54.840 -0.010 0.000 0.849 119 L CB -0.284 41.730 42.059 -0.075 0.000 1.012 119 L HN 0.733 nan 8.230 nan 0.000 0.468 120 N N -2.603 116.115 118.700 0.030 0.000 2.181 120 N HA 0.026 4.759 4.740 -0.012 0.000 0.207 120 N C 0.985 176.507 175.510 0.020 0.000 1.182 120 N CA 0.236 53.306 53.050 0.033 0.000 0.893 120 N CB 0.538 39.064 38.487 0.064 0.000 1.032 120 N HN -0.063 nan 8.380 nan 0.000 0.513 121 T N 0.380 114.945 114.554 0.017 0.000 3.085 121 T HA 0.265 4.608 4.350 -0.012 0.000 0.241 121 T C 1.717 176.427 174.700 0.015 0.000 0.988 121 T CA 0.169 62.271 62.100 0.003 0.000 1.117 121 T CB 0.270 69.123 68.868 -0.024 0.000 0.978 121 T HN -0.033 nan 8.240 nan 0.000 0.454 122 I N 1.287 121.876 120.570 0.033 0.000 2.429 122 I HA 0.097 4.260 4.170 -0.012 0.000 0.247 122 I C 2.540 178.683 176.117 0.043 0.000 1.099 122 I CA 1.013 62.337 61.300 0.039 0.000 1.422 122 I CB -0.086 37.952 38.000 0.063 0.000 1.112 122 I HN 0.197 nan 8.210 nan 0.000 0.430 123 E N 0.980 121.210 120.200 0.049 0.000 2.110 123 E HA -0.200 4.143 4.350 -0.012 0.000 0.193 123 E C -0.684 175.949 176.600 0.054 0.000 0.988 123 E CA 1.337 57.770 56.400 0.055 0.000 0.804 123 E CB -0.628 29.100 29.700 0.047 0.000 0.745 123 E HN 0.303 nan 8.360 nan 0.000 0.458 124 P HA -0.032 nan 4.420 nan 0.000 0.217 124 P C 1.301 178.638 177.300 0.062 0.000 1.151 124 P CA 1.155 64.281 63.100 0.044 0.000 0.828 124 P CB 0.065 31.782 31.700 0.028 0.000 0.788 125 S N -0.426 115.307 115.700 0.055 0.000 2.370 125 S HA -0.152 4.311 4.470 -0.012 0.000 0.226 125 S C 1.896 176.560 174.600 0.107 0.000 1.033 125 S CA 1.151 59.390 58.200 0.066 0.000 1.011 125 S CB -1.139 62.079 63.200 0.030 0.000 0.852 125 S HN 0.124 nan 8.310 nan 0.000 0.457 126 I N 1.037 121.667 120.570 0.099 0.000 2.202 126 I HA -0.177 3.986 4.170 -0.012 0.000 0.242 126 I C 2.147 178.376 176.117 0.187 0.000 1.091 126 I CA 1.107 62.494 61.300 0.145 0.000 1.368 126 I CB -0.361 37.704 38.000 0.109 0.000 1.058 126 I HN 0.221 nan 8.210 nan 0.000 0.410 127 L N 0.489 121.791 121.223 0.132 0.000 2.042 127 L HA -0.251 4.082 4.340 -0.012 0.000 0.210 127 L C 2.065 179.011 176.870 0.126 0.000 1.076 127 L CA 1.902 56.812 54.840 0.116 0.000 0.749 127 L CB -0.671 41.432 42.059 0.073 0.000 0.893 127 L HN 0.330 nan 8.230 nan 0.000 0.432 128 N N -1.127 117.654 118.700 0.135 0.000 2.270 128 N HA -0.183 4.549 4.740 -0.012 0.000 0.181 128 N C 1.683 177.311 175.510 0.198 0.000 1.016 128 N CA 0.780 53.915 53.050 0.141 0.000 0.870 128 N CB -0.042 38.518 38.487 0.121 0.000 0.979 128 N HN 0.205 nan 8.380 nan 0.000 0.431 129 F N 1.974 121.977 119.950 0.088 0.000 2.149 129 F HA -0.080 4.440 4.527 -0.012 0.000 0.294 129 F C 2.537 178.441 175.800 0.174 0.000 1.095 129 F CA 1.308 59.370 58.000 0.104 0.000 1.276 129 F CB -0.845 38.183 39.000 0.046 0.000 1.023 129 F HN -0.049 nan 8.300 nan 0.000 0.480 130 T N -2.261 112.310 114.554 0.028 0.000 2.881 130 T HA -0.171 4.172 4.350 -0.012 0.000 0.270 130 T C 1.839 176.635 174.700 0.161 0.000 1.068 130 T CA 1.624 63.739 62.100 0.026 0.000 1.131 130 T CB -1.466 67.507 68.868 0.175 0.000 0.871 130 T HN 0.462 nan 8.240 nan 0.000 0.479 131 T N 0.066 114.716 114.554 0.160 0.000 3.023 131 T HA 0.093 4.436 4.350 -0.012 0.000 0.266 131 T C 1.955 176.778 174.700 0.205 0.000 1.093 131 T CA 0.557 62.788 62.100 0.217 0.000 1.129 131 T CB -0.624 68.299 68.868 0.093 0.000 0.899 131 T HN 0.302 nan 8.240 nan 0.000 0.491 132 V N 0.118 120.097 119.914 0.108 0.000 2.379 132 V HA 0.016 4.129 4.120 -0.012 0.000 0.243 132 V C 2.270 178.402 176.094 0.063 0.000 1.035 132 V CA 0.950 63.287 62.300 0.061 0.000 1.035 132 V CB -0.871 30.951 31.823 -0.002 0.000 0.673 132 V HN 0.648 nan 8.190 nan 0.000 0.457 133 W N 0.296 121.435 121.300 -0.268 0.000 2.350 133 W HA -0.156 4.496 4.660 -0.013 0.000 0.289 133 W C 1.676 178.153 176.519 -0.069 0.000 1.215 133 W CA 1.739 58.928 57.345 -0.261 0.000 1.236 133 W CB 0.053 29.101 29.460 -0.687 0.000 1.130 133 W HN 0.257 nan 8.180 nan 0.000 0.541 134 L N -2.449 118.826 121.223 0.087 0.000 2.588 134 L HA 0.063 4.396 4.340 -0.012 0.000 0.194 134 L C 2.204 178.995 176.870 -0.130 0.000 1.070 134 L CA 0.152 54.955 54.840 -0.062 0.000 0.852 134 L CB -0.975 41.085 42.059 0.003 0.000 1.199 134 L HN -0.342 nan 8.230 nan 0.000 0.486 135 F N 0.422 120.382 119.950 0.018 0.000 2.512 135 F HA 0.026 4.547 4.527 -0.010 0.000 0.296 135 F C 1.050 176.843 175.800 -0.011 0.000 1.110 135 F CA 0.681 58.688 58.000 0.011 0.000 1.446 135 F CB 0.318 39.342 39.000 0.039 0.000 1.092 135 F HN 0.003 nan 8.300 nan 0.000 0.554 136 E N -0.055 120.236 120.200 0.151 0.000 3.582 136 E HA 0.146 4.489 4.350 -0.012 0.000 0.217 136 E C 1.184 177.797 176.600 0.021 0.000 1.092 136 E CA -0.214 56.210 56.400 0.040 0.000 1.365 136 E CB 0.391 30.120 29.700 0.048 0.000 1.278 136 E HN 0.126 nan 8.360 nan 0.000 0.439 137 R N 0.145 120.582 120.500 -0.104 0.000 2.075 137 R HA -0.001 4.331 4.340 -0.012 0.000 0.226 137 R C 1.079 177.168 176.300 -0.352 0.000 1.114 137 R CA 0.999 56.884 56.100 -0.358 0.000 0.972 137 R CB -0.165 29.913 30.300 -0.369 0.000 0.869 137 R HN 0.286 nan 8.270 nan 0.000 0.437 138 N N 0.674 119.226 118.700 -0.247 0.000 2.494 138 N HA -0.060 4.673 4.740 -0.012 0.000 0.182 138 N C -0.334 175.018 175.510 -0.263 0.000 1.076 138 N CA 0.221 53.140 53.050 -0.219 0.000 0.908 138 N CB 0.212 38.609 38.487 -0.151 0.000 0.967 138 N HN 0.072 nan 8.380 nan 0.000 0.449 139 E N 1.192 121.149 120.200 -0.406 0.000 2.338 139 E HA 0.035 4.378 4.350 -0.012 0.000 0.272 139 E C -1.602 174.644 176.600 -0.590 0.000 1.029 139 E CA -1.868 54.092 56.400 -0.732 0.000 0.872 139 E CB 0.513 29.295 29.700 -1.531 0.000 1.015 139 E HN 0.180 nan 8.360 nan 0.000 0.417 140 P HA -0.063 nan 4.420 nan 0.000 0.242 140 P C 0.401 177.752 177.300 0.085 0.000 1.197 140 P CA 0.599 63.664 63.100 -0.058 0.000 0.765 140 P CB -0.183 31.555 31.700 0.063 0.000 0.936 141 W N -1.784 119.562 121.300 0.076 0.000 3.194 141 W HA 0.374 5.027 4.660 -0.012 0.000 0.408 141 W C 1.432 178.002 176.519 0.085 0.000 1.072 141 W CA -0.744 56.642 57.345 0.069 0.000 1.953 141 W CB -1.676 27.813 29.460 0.048 0.000 1.091 141 W HN -0.080 nan 8.180 nan 0.000 0.699 142 H N 2.123 121.136 119.070 -0.095 0.000 2.253 142 H HA -0.220 4.329 4.556 -0.012 0.000 0.299 142 H C 2.326 177.682 175.328 0.046 0.000 1.064 142 H CA 3.326 59.320 56.048 -0.090 0.000 1.264 142 H CB 0.083 29.754 29.762 -0.152 0.000 1.371 142 H HN 0.248 nan 8.280 nan 0.000 0.493 143 E N 0.391 120.673 120.200 0.136 0.000 2.268 143 E HA -0.120 4.223 4.350 -0.012 0.000 0.195 143 E C 2.186 178.839 176.600 0.087 0.000 0.995 143 E CA 0.900 57.364 56.400 0.106 0.000 0.836 143 E CB -0.347 29.437 29.700 0.140 0.000 0.763 143 E HN 0.581 nan 8.360 nan 0.000 0.491 144 A N 1.812 124.698 122.820 0.110 0.000 1.872 144 A HA -0.087 4.226 4.320 -0.012 0.000 0.214 144 A C 2.333 179.986 177.584 0.115 0.000 1.187 144 A CA 1.537 53.643 52.037 0.116 0.000 0.614 144 A CB -0.390 18.693 19.000 0.139 0.000 0.826 144 A HN 0.160 nan 8.150 nan 0.000 0.442 145 R N -0.612 119.973 120.500 0.142 0.000 2.090 145 R HA 0.020 4.353 4.340 -0.012 0.000 0.228 145 R C 1.876 178.236 176.300 0.099 0.000 1.110 145 R CA 1.266 57.456 56.100 0.151 0.000 0.973 145 R CB -0.800 29.673 30.300 0.288 0.000 0.869 145 R HN 0.420 nan 8.270 nan 0.000 0.440 146 L N 0.065 121.294 121.223 0.011 0.000 2.046 146 L HA -0.001 4.331 4.340 -0.012 0.000 0.208 146 L C 2.008 178.994 176.870 0.193 0.000 1.077 146 L CA 2.201 57.077 54.840 0.060 0.000 0.747 146 L CB -0.707 41.299 42.059 -0.088 0.000 0.896 146 L HN 0.247 nan 8.230 nan 0.000 0.432 147 A N -0.983 121.921 122.820 0.140 0.000 1.968 147 A HA -0.137 4.175 4.320 -0.012 0.000 0.217 147 A C 2.466 180.121 177.584 0.118 0.000 1.169 147 A CA 1.154 53.273 52.037 0.135 0.000 0.638 147 A CB -0.518 18.545 19.000 0.106 0.000 0.812 147 A HN 0.384 nan 8.150 nan 0.000 0.446 148 R N 0.075 120.643 120.500 0.112 0.000 2.062 148 R HA -0.097 4.235 4.340 -0.012 0.000 0.229 148 R C 2.442 178.805 176.300 0.104 0.000 1.128 148 R CA 2.141 58.297 56.100 0.093 0.000 0.960 148 R CB -0.931 29.419 30.300 0.083 0.000 0.855 148 R HN 0.672 nan 8.270 nan 0.000 0.432 149 T N -1.238 113.407 114.554 0.151 0.000 2.867 149 T HA -0.095 4.248 4.350 -0.012 0.000 0.268 149 T C 1.964 176.760 174.700 0.160 0.000 1.057 149 T CA 1.219 63.430 62.100 0.185 0.000 1.136 149 T CB -0.095 68.938 68.868 0.275 0.000 0.874 149 T HN 0.191 nan 8.240 nan 0.000 0.466 150 K N 0.982 121.483 120.400 0.167 0.000 2.057 150 K HA -0.104 4.209 4.320 -0.012 0.000 0.206 150 K C 2.535 179.108 176.600 -0.045 0.000 1.050 150 K CA 1.354 57.618 56.287 -0.039 0.000 0.935 150 K CB -0.148 32.374 32.500 0.037 0.000 0.715 150 K HN 0.538 nan 8.250 nan 0.000 0.439 151 E N 0.523 120.736 120.200 0.022 0.000 2.106 151 E HA -0.216 4.127 4.350 -0.012 0.000 0.192 151 E C 1.857 178.465 176.600 0.012 0.000 0.984 151 E CA 1.183 57.595 56.400 0.020 0.000 0.806 151 E CB 0.146 29.868 29.700 0.037 0.000 0.750 151 E HN 0.404 nan 8.360 nan 0.000 0.458 152 Q N 0.075 119.886 119.800 0.020 0.000 2.172 152 Q HA -0.136 4.197 4.340 -0.012 0.000 0.200 152 Q C 2.256 178.252 176.000 -0.007 0.000 0.964 152 Q CA 0.755 56.567 55.803 0.015 0.000 0.855 152 Q CB -0.010 28.748 28.738 0.033 0.000 0.918 152 Q HN 0.223 nan 8.270 nan 0.000 0.444 153 L N 0.411 121.613 121.223 -0.035 0.000 2.005 153 L HA -0.155 4.178 4.340 -0.012 0.000 0.207 153 L C 1.918 178.731 176.870 -0.094 0.000 1.072 153 L CA 1.538 56.324 54.840 -0.089 0.000 0.744 153 L CB -0.602 41.331 42.059 -0.210 0.000 0.895 153 L HN 0.144 nan 8.230 nan 0.000 0.433 154 L N -0.146 121.037 121.223 -0.067 0.000 2.081 154 L HA -0.264 4.068 4.340 -0.012 0.000 0.212 154 L C 2.582 179.467 176.870 0.024 0.000 1.080 154 L CA 1.777 56.628 54.840 0.019 0.000 0.754 154 L CB -0.731 41.364 42.059 0.061 0.000 0.893 154 L HN 0.270 nan 8.230 nan 0.000 0.433 155 K N -1.287 119.118 120.400 0.007 0.000 2.097 155 K HA -0.142 4.171 4.320 -0.012 0.000 0.206 155 K C 2.256 178.849 176.600 -0.012 0.000 1.049 155 K CA 0.842 57.136 56.287 0.011 0.000 0.933 155 K CB -0.016 32.491 32.500 0.011 0.000 0.717 155 K HN 0.137 nan 8.250 nan 0.000 0.442 156 R N 0.856 121.334 120.500 -0.037 0.000 2.075 156 R HA -0.036 4.297 4.340 -0.012 0.000 0.232 156 R C 2.259 178.501 176.300 -0.096 0.000 1.126 156 R CA 1.034 57.106 56.100 -0.046 0.000 0.963 156 R CB -0.786 29.490 30.300 -0.040 0.000 0.858 156 R HN 0.245 nan 8.270 nan 0.000 0.435 157 L N 0.648 121.749 121.223 -0.204 0.000 2.156 157 L HA -0.134 4.198 4.340 -0.012 0.000 0.208 157 L C 1.703 178.319 176.870 -0.423 0.000 1.095 157 L CA 0.967 55.532 54.840 -0.458 0.000 0.770 157 L CB -0.452 41.084 42.059 -0.872 0.000 0.914 157 L HN 0.041 nan 8.230 nan 0.000 0.439 158 D N 0.458 120.772 120.400 -0.143 0.000 2.117 158 D HA -0.181 4.452 4.640 -0.012 0.000 0.197 158 D C 2.100 178.426 176.300 0.044 0.000 0.987 158 D CA 1.264 55.300 54.000 0.060 0.000 0.829 158 D CB 0.006 40.869 40.800 0.105 0.000 0.961 158 D HN 0.383 nan 8.370 nan 0.000 0.460 159 E N -0.093 120.123 120.200 0.027 0.000 2.072 159 E HA -0.110 4.233 4.350 -0.012 0.000 0.191 159 E C 2.010 178.683 176.600 0.122 0.000 0.985 159 E CA 0.189 56.633 56.400 0.073 0.000 0.801 159 E CB -0.029 29.704 29.700 0.054 0.000 0.750 159 E HN 0.065 nan 8.360 nan 0.000 0.452 160 L N 0.615 121.877 121.223 0.064 0.000 2.017 160 L HA -0.166 4.167 4.340 -0.012 0.000 0.208 160 L C 2.355 179.257 176.870 0.052 0.000 1.073 160 L CA 1.753 56.643 54.840 0.085 0.000 0.745 160 L CB -0.705 41.349 42.059 -0.009 0.000 0.894 160 L HN 0.011 nan 8.230 nan 0.000 0.432 161 S N -0.970 114.722 115.700 -0.014 0.000 2.370 161 S HA -0.206 4.257 4.470 -0.012 0.000 0.226 161 S C 2.140 176.765 174.600 0.042 0.000 1.033 161 S CA 1.314 59.524 58.200 0.018 0.000 1.011 161 S CB -0.452 62.813 63.200 0.107 0.000 0.852 161 S HN 0.638 nan 8.310 nan 0.000 0.457 162 A N 1.580 124.449 122.820 0.081 0.000 1.902 162 A HA -0.106 4.207 4.320 -0.012 0.000 0.217 162 A C 2.046 179.684 177.584 0.090 0.000 1.181 162 A CA 1.453 53.536 52.037 0.078 0.000 0.623 162 A CB -1.250 17.809 19.000 0.099 0.000 0.818 162 A HN 0.897 nan 8.150 nan 0.000 0.443 163 W N 0.385 121.698 121.300 0.023 0.000 2.354 163 W HA -0.188 4.465 4.660 -0.011 0.000 0.315 163 W C 1.707 178.203 176.519 -0.037 0.000 1.206 163 W CA 1.859 59.232 57.345 0.047 0.000 1.290 163 W CB -0.536 29.030 29.460 0.178 0.000 1.152 163 W HN 0.330 nan 8.180 nan 0.000 0.489 164 L N 1.539 122.704 121.223 -0.097 0.000 2.046 164 L HA 0.024 4.357 4.340 -0.012 0.000 0.208 164 L C 2.079 178.779 176.870 -0.283 0.000 1.077 164 L CA 3.027 57.713 54.840 -0.256 0.000 0.747 164 L CB -1.297 40.624 42.059 -0.230 0.000 0.896 164 L HN 0.350 nan 8.230 nan 0.000 0.432 165 G N -0.266 108.421 108.800 -0.187 0.000 2.629 165 G HA2 -0.470 3.483 3.960 -0.012 0.000 0.313 165 G HA3 -0.470 3.483 3.960 -0.012 0.000 0.313 165 G C 0.498 175.317 174.900 -0.135 0.000 1.217 165 G CA 0.624 45.631 45.100 -0.155 0.000 0.994 165 G HN 0.622 nan 8.290 nan 0.000 0.549 166 D N 1.194 121.509 120.400 -0.141 0.000 2.395 166 D HA 0.148 4.780 4.640 -0.012 0.000 0.213 166 D C 1.055 177.271 176.300 -0.140 0.000 1.110 166 D CA -0.125 53.803 54.000 -0.120 0.000 0.835 166 D CB -0.146 40.596 40.800 -0.097 0.000 0.965 166 D HN 0.670 nan 8.370 nan 0.000 0.505 167 R N 0.962 121.359 120.500 -0.173 0.000 2.679 167 R HA 0.082 4.415 4.340 -0.012 0.000 0.268 167 R C 1.310 177.502 176.300 -0.180 0.000 1.044 167 R CA 0.021 56.021 56.100 -0.166 0.000 1.105 167 R CB 1.046 31.234 30.300 -0.188 0.000 0.989 167 R HN 0.147 nan 8.270 nan 0.000 0.447 168 E N 1.665 121.734 120.200 -0.218 0.000 2.046 168 E HA -0.108 4.234 4.350 -0.012 0.000 0.190 168 E C -0.337 175.941 176.600 -0.536 0.000 0.982 168 E CA 1.023 57.141 56.400 -0.470 0.000 0.800 168 E CB 0.275 29.623 29.700 -0.586 0.000 0.756 168 E HN 0.433 nan 8.360 nan 0.000 0.449 169 W N -1.221 120.145 121.300 0.110 0.000 2.967 169 W HA 0.352 5.005 4.660 -0.012 0.000 0.342 169 W C 0.941 177.447 176.519 -0.022 0.000 1.162 169 W CA -0.986 56.460 57.345 0.169 0.000 1.085 169 W CB 0.387 29.943 29.460 0.160 0.000 1.460 169 W HN -0.189 nan 8.180 nan 0.000 0.584 170 L N 0.408 121.725 121.223 0.156 0.000 2.012 170 L HA -0.137 4.196 4.340 -0.012 0.000 0.210 170 L C 0.611 177.481 176.870 0.000 0.000 1.073 170 L CA 1.705 56.418 54.840 -0.211 0.000 0.748 170 L CB -0.210 41.437 42.059 -0.688 0.000 0.891 170 L HN 0.464 nan 8.230 nan 0.000 0.431 171 E N -1.096 119.139 120.200 0.059 0.000 2.759 171 E HA 0.398 4.741 4.350 -0.012 0.000 0.318 171 E C 0.049 176.742 176.600 0.155 0.000 1.093 171 E CA 0.427 56.934 56.400 0.178 0.000 0.762 171 E CB 0.428 30.259 29.700 0.217 0.000 1.543 171 E HN 0.285 nan 8.360 nan 0.000 0.381 172 G N 2.461 111.361 108.800 0.166 0.000 2.531 172 G HA2 -0.332 3.621 3.960 -0.012 0.000 0.274 172 G HA3 -0.332 3.621 3.960 -0.012 0.000 0.274 172 G C 0.177 175.223 174.900 0.244 0.000 1.159 172 G CA -0.155 45.042 45.100 0.162 0.000 0.969 172 G HN 1.196 nan 8.290 nan 0.000 0.554 173 S N 0.192 116.001 115.700 0.182 0.000 2.584 173 S HA 0.494 4.957 4.470 -0.012 0.000 0.270 173 S C 0.316 174.919 174.600 0.006 0.000 1.346 173 S CA 0.401 58.716 58.200 0.192 0.000 1.018 173 S CB 1.007 64.276 63.200 0.115 0.000 0.899 173 S HN 1.689 nan 8.310 nan 0.000 0.542 174 F N 2.413 122.067 119.950 -0.493 0.000 2.642 174 F HA 0.317 4.836 4.527 -0.012 0.000 0.371 174 F C 0.712 176.230 175.800 -0.470 0.000 1.120 174 F CA 1.299 58.720 58.000 -0.965 0.000 1.331 174 F CB 0.196 38.472 39.000 -1.206 0.000 1.044 174 F HN 0.976 nan 8.300 nan 0.000 0.594 175 S N 3.862 118.851 115.700 -1.185 0.000 2.705 175 S HA 0.721 5.184 4.470 -0.012 0.000 0.280 175 S C 0.302 174.334 174.600 -0.947 0.000 1.174 175 S CA -0.468 57.280 58.200 -0.753 0.000 0.823 175 S CB 0.976 63.945 63.200 -0.384 0.000 1.162 175 S HN 1.051 nan 8.310 nan 0.000 0.487 176 A N 0.499 122.995 122.820 -0.541 0.000 2.019 176 A HA 0.311 4.624 4.320 -0.012 0.000 0.219 176 A C 2.254 179.602 177.584 -0.393 0.000 1.164 176 A CA 1.834 53.596 52.037 -0.459 0.000 0.644 176 A CB -1.600 17.227 19.000 -0.288 0.000 0.805 176 A HN 1.459 nan 8.150 nan 0.000 0.449 177 A N 0.416 123.051 122.820 -0.309 0.000 1.902 177 A HA -0.203 4.110 4.320 -0.012 0.000 0.217 177 A C 1.773 179.234 177.584 -0.205 0.000 1.181 177 A CA 1.731 53.667 52.037 -0.168 0.000 0.623 177 A CB -0.529 18.448 19.000 -0.038 0.000 0.818 177 A HN 0.526 nan 8.150 nan 0.000 0.443 178 D N 0.053 120.222 120.400 -0.384 0.000 2.117 178 D HA -0.127 4.506 4.640 -0.012 0.000 0.197 178 D C 1.935 178.001 176.300 -0.389 0.000 0.987 178 D CA 1.308 55.115 54.000 -0.321 0.000 0.829 178 D CB -0.316 40.132 40.800 -0.586 0.000 0.961 178 D HN 0.536 nan 8.370 nan 0.000 0.460 179 I N 0.962 121.097 120.570 -0.726 0.000 2.127 179 I HA -0.261 3.902 4.170 -0.012 0.000 0.241 179 I C 2.585 178.571 176.117 -0.218 0.000 1.075 179 I CA 0.872 61.704 61.300 -0.779 0.000 1.334 179 I CB -0.227 37.244 38.000 -0.883 0.000 1.040 179 I HN -0.030 nan 8.210 nan 0.000 0.405 180 L N -0.670 120.448 121.223 -0.176 0.000 2.046 180 L HA -0.237 4.096 4.340 -0.012 0.000 0.208 180 L C 2.623 179.523 176.870 0.051 0.000 1.077 180 L CA 1.188 56.002 54.840 -0.045 0.000 0.747 180 L CB -0.414 41.597 42.059 -0.081 0.000 0.896 180 L HN 0.301 nan 8.230 nan 0.000 0.432 181 M N 0.129 119.771 119.600 0.070 0.000 2.099 181 M HA -0.166 4.307 4.480 -0.012 0.000 0.262 181 M C 2.098 178.532 176.300 0.223 0.000 1.067 181 M CA 1.836 57.236 55.300 0.167 0.000 1.124 181 M CB -0.288 32.448 32.600 0.227 0.000 1.353 181 M HN 0.042 nan 8.290 nan 0.000 0.410 182 I N -0.959 119.744 120.570 0.222 0.000 2.208 182 I HA -0.385 3.777 4.170 -0.012 0.000 0.245 182 I C 2.286 178.582 176.117 0.299 0.000 1.097 182 I CA 1.132 62.573 61.300 0.236 0.000 1.363 182 I CB -0.486 37.671 38.000 0.262 0.000 1.051 182 I HN 0.381 nan 8.210 nan 0.000 0.413 183 C N -0.233 119.285 119.300 0.364 0.000 2.429 183 C HA -0.117 4.336 4.460 -0.012 0.000 0.277 183 C C 2.891 178.007 174.990 0.211 0.000 1.262 183 C CA 0.467 59.678 59.018 0.322 0.000 1.733 183 C CB -0.673 27.257 27.740 0.316 0.000 2.010 183 C HN 0.353 nan 8.230 nan 0.000 0.483 184 V N 0.863 120.880 119.914 0.172 0.000 2.295 184 V HA -0.220 3.893 4.120 -0.012 0.000 0.246 184 V C 2.290 178.467 176.094 0.138 0.000 1.049 184 V CA 1.925 64.306 62.300 0.135 0.000 1.024 184 V CB -0.529 31.361 31.823 0.111 0.000 0.648 184 V HN 0.560 nan 8.190 nan 0.000 0.447 185 L N -0.702 120.613 121.223 0.153 0.000 2.275 185 L HA -0.110 4.223 4.340 -0.012 0.000 0.215 185 L C 2.594 179.541 176.870 0.128 0.000 1.119 185 L CA 1.158 56.079 54.840 0.135 0.000 0.790 185 L CB -0.512 41.646 42.059 0.164 0.000 0.919 185 L HN 0.240 nan 8.230 nan 0.000 0.443 186 R N -0.228 120.363 120.500 0.151 0.000 2.235 186 R HA -0.062 4.271 4.340 -0.012 0.000 0.213 186 R C 2.071 178.454 176.300 0.139 0.000 1.059 186 R CA 0.480 56.668 56.100 0.147 0.000 0.997 186 R CB -0.112 30.301 30.300 0.188 0.000 0.884 186 R HN 0.352 nan 8.270 nan 0.000 0.462 187 R N -0.018 120.565 120.500 0.138 0.000 2.280 187 R HA -0.030 4.303 4.340 -0.012 0.000 0.207 187 R C 0.915 177.291 176.300 0.127 0.000 1.043 187 R CA 0.478 56.661 56.100 0.138 0.000 1.006 187 R CB 0.091 30.477 30.300 0.142 0.000 0.885 187 R HN 0.027 nan 8.270 nan 0.000 0.467 188 L N 0.641 121.927 121.223 0.105 0.000 2.612 188 L HA 0.052 4.385 4.340 -0.012 0.000 0.230 188 L C 1.489 178.395 176.870 0.059 0.000 1.140 188 L CA 1.086 55.970 54.840 0.073 0.000 0.896 188 L CB -0.189 41.896 42.059 0.044 0.000 1.065 188 L HN 0.086 nan 8.230 nan 0.000 0.447 189 E N -1.208 119.041 120.200 0.082 0.000 2.028 189 E HA -0.183 4.160 4.350 -0.012 0.000 0.190 189 E C 2.121 178.772 176.600 0.085 0.000 0.984 189 E CA 1.238 57.686 56.400 0.079 0.000 0.800 189 E CB -0.027 29.728 29.700 0.091 0.000 0.758 189 E HN 0.300 nan 8.360 nan 0.000 0.448 190 S N 0.448 116.214 115.700 0.110 0.000 2.420 190 S HA -0.189 4.274 4.470 -0.012 0.000 0.237 190 S C 2.063 176.764 174.600 0.170 0.000 1.023 190 S CA 1.672 59.965 58.200 0.155 0.000 0.991 190 S CB -0.171 63.145 63.200 0.193 0.000 0.792 190 S HN 0.370 nan 8.310 nan 0.000 0.488 191 S N -0.554 115.157 115.700 0.019 0.000 2.439 191 S HA 0.314 4.777 4.470 -0.012 0.000 0.224 191 S C 1.640 176.185 174.600 -0.091 0.000 1.029 191 S CA 1.050 59.119 58.200 -0.219 0.000 0.946 191 S CB -0.457 62.503 63.200 -0.400 0.000 0.797 191 S HN 1.181 nan 8.310 nan 0.000 0.504 192 G N 0.838 109.629 108.800 -0.015 0.000 2.143 192 G HA2 -0.216 3.737 3.960 -0.012 0.000 0.248 192 G HA3 -0.216 3.737 3.960 -0.012 0.000 0.248 192 G C 0.396 175.288 174.900 -0.013 0.000 0.991 192 G CA 0.418 45.526 45.100 0.013 0.000 0.689 192 G HN 0.520 nan 8.290 nan 0.000 0.522 193 I N 0.186 120.724 120.570 -0.053 0.000 2.546 193 I HA 0.102 4.264 4.170 -0.012 0.000 0.255 193 I C 2.568 178.726 176.117 0.069 0.000 1.163 193 I CA 0.907 62.175 61.300 -0.052 0.000 1.457 193 I CB -0.076 37.810 38.000 -0.191 0.000 1.092 193 I HN 0.354 nan 8.210 nan 0.000 0.434 194 L N -0.233 121.039 121.223 0.082 0.000 2.549 194 L HA -0.142 4.191 4.340 -0.012 0.000 0.229 194 L C 2.079 179.028 176.870 0.130 0.000 1.158 194 L CA 0.767 55.702 54.840 0.159 0.000 0.842 194 L CB -0.532 41.590 42.059 0.105 0.000 0.952 194 L HN 0.149 nan 8.230 nan 0.000 0.452 195 K N -0.189 120.243 120.400 0.055 0.000 2.283 195 K HA -0.105 4.208 4.320 -0.012 0.000 0.202 195 K C 1.030 177.604 176.600 -0.043 0.000 1.048 195 K CA 0.836 57.130 56.287 0.011 0.000 0.948 195 K CB 0.075 32.577 32.500 0.003 0.000 0.742 195 K HN 0.315 nan 8.250 nan 0.000 0.458 196 D N -0.631 119.697 120.400 -0.120 0.000 2.339 196 D HA -0.023 4.610 4.640 -0.012 0.000 0.217 196 D C -0.463 175.542 176.300 -0.492 0.000 1.050 196 D CA 0.539 54.353 54.000 -0.310 0.000 0.856 196 D CB 0.409 40.961 40.800 -0.413 0.000 0.922 196 D HN 0.163 nan 8.370 nan 0.000 0.518 197 Y N 0.419 120.709 120.300 -0.017 0.000 2.842 197 Y HA 0.371 4.914 4.550 -0.011 0.000 0.334 197 Y C 1.622 177.517 175.900 -0.007 0.000 1.019 197 Y CA -0.771 57.321 58.100 -0.013 0.000 1.258 197 Y CB 1.440 39.894 38.460 -0.010 0.000 1.106 197 Y HN -0.185 nan 8.280 nan 0.000 0.545 198 G N 2.008 110.849 108.800 0.069 0.000 2.440 198 G HA2 -0.338 3.615 3.960 -0.012 0.000 0.218 198 G HA3 -0.338 3.615 3.960 -0.012 0.000 0.218 198 G C 1.595 176.526 174.900 0.051 0.000 1.154 198 G CA 1.275 46.399 45.100 0.039 0.000 0.767 198 G HN 0.629 nan 8.290 nan 0.000 0.552 199 N N 0.375 119.109 118.700 0.056 0.000 2.396 199 N HA 0.005 4.738 4.740 -0.012 0.000 0.180 199 N C 1.826 177.375 175.510 0.065 0.000 1.028 199 N CA 0.754 53.822 53.050 0.031 0.000 0.893 199 N CB -0.436 38.046 38.487 -0.008 0.000 0.967 199 N HN 0.242 nan 8.380 nan 0.000 0.440 200 L N -0.005 121.279 121.223 0.102 0.000 2.162 200 L HA 0.178 4.511 4.340 -0.012 0.000 0.205 200 L C 2.189 179.169 176.870 0.183 0.000 1.086 200 L CA 0.567 55.491 54.840 0.140 0.000 0.778 200 L CB -1.054 41.058 42.059 0.089 0.000 0.928 200 L HN 0.145 nan 8.230 nan 0.000 0.446 201 L N -0.369 120.932 121.223 0.131 0.000 2.046 201 L HA -0.085 4.248 4.340 -0.012 0.000 0.208 201 L C 2.424 179.330 176.870 0.061 0.000 1.077 201 L CA 2.013 56.907 54.840 0.090 0.000 0.747 201 L CB -0.846 41.252 42.059 0.066 0.000 0.896 201 L HN 0.207 nan 8.230 nan 0.000 0.432 202 A N -1.952 120.903 122.820 0.057 0.000 1.968 202 A HA -0.218 4.095 4.320 -0.012 0.000 0.217 202 A C 2.225 179.829 177.584 0.033 0.000 1.169 202 A CA 1.208 53.255 52.037 0.017 0.000 0.638 202 A CB -0.984 18.013 19.000 -0.005 0.000 0.812 202 A HN 0.582 nan 8.150 nan 0.000 0.446 203 Y N 0.817 121.091 120.300 -0.043 0.000 2.128 203 Y HA -0.207 4.336 4.550 -0.012 0.000 0.284 203 Y C 2.261 178.199 175.900 0.064 0.000 1.154 203 Y CA 1.966 60.054 58.100 -0.019 0.000 1.149 203 Y CB -0.501 37.967 38.460 0.013 0.000 0.976 203 Y HN 0.061 nan 8.280 nan 0.000 0.505 204 V N 0.717 120.623 119.914 -0.013 0.000 2.343 204 V HA -0.263 3.849 4.120 -0.012 0.000 0.247 204 V C 2.334 178.337 176.094 -0.153 0.000 1.051 204 V CA 2.255 64.499 62.300 -0.092 0.000 1.036 204 V CB -0.548 31.280 31.823 0.008 0.000 0.654 204 V HN 0.381 nan 8.190 nan 0.000 0.451 205 E N -0.150 119.982 120.200 -0.113 0.000 2.150 205 E HA -0.176 4.166 4.350 -0.012 0.000 0.193 205 E C 2.307 178.820 176.600 -0.145 0.000 0.985 205 E CA 0.809 57.121 56.400 -0.146 0.000 0.814 205 E CB -0.276 29.366 29.700 -0.097 0.000 0.752 205 E HN 0.483 nan 8.360 nan 0.000 0.466 206 R N 0.105 120.540 120.500 -0.108 0.000 2.081 206 R HA -0.088 4.245 4.340 -0.012 0.000 0.235 206 R C 2.345 178.735 176.300 0.149 0.000 1.131 206 R CA 1.564 57.620 56.100 -0.073 0.000 0.960 206 R CB -0.493 29.637 30.300 -0.284 0.000 0.856 206 R HN 0.242 nan 8.270 nan 0.000 0.436 207 G N 0.126 109.030 108.800 0.174 0.000 2.403 207 G HA2 -0.189 3.764 3.960 -0.012 0.000 0.216 207 G HA3 -0.189 3.764 3.960 -0.012 0.000 0.216 207 G C 1.083 175.797 174.900 -0.310 0.000 1.154 207 G CA 0.292 45.553 45.100 0.269 0.000 0.784 207 G HN 0.215 nan 8.290 nan 0.000 0.538 208 K N 0.634 120.631 120.400 -0.672 0.000 2.147 208 K HA 0.017 4.330 4.320 -0.012 0.000 0.205 208 K C 2.688 178.965 176.600 -0.538 0.000 1.049 208 K CA 0.953 56.548 56.287 -1.153 0.000 0.936 208 K CB -0.134 31.851 32.500 -0.857 0.000 0.722 208 K HN 0.283 nan 8.250 nan 0.000 0.446 209 A N 1.499 124.154 122.820 -0.275 0.000 2.206 209 A HA -0.046 4.267 4.320 -0.012 0.000 0.211 209 A C 0.650 178.191 177.584 -0.072 0.000 1.158 209 A CA 0.254 52.208 52.037 -0.140 0.000 0.761 209 A CB -0.147 18.798 19.000 -0.092 0.000 0.801 209 A HN 0.162 nan 8.150 nan 0.000 0.473 210 R N 0.107 120.572 120.500 -0.057 0.000 2.442 210 R HA 0.190 4.523 4.340 -0.012 0.000 0.291 210 R C -1.801 174.508 176.300 0.015 0.000 1.069 210 R CA -1.534 54.560 56.100 -0.011 0.000 1.022 210 R CB 0.299 30.593 30.300 -0.009 0.000 0.976 210 R HN 0.087 nan 8.270 nan 0.000 0.443 211 P HA -0.225 nan 4.420 nan 0.000 0.216 211 P C 0.853 178.183 177.300 0.049 0.000 1.153 211 P CA 1.487 64.601 63.100 0.024 0.000 0.858 211 P CB 0.186 31.896 31.700 0.017 0.000 0.789 212 A N -1.462 121.410 122.820 0.086 0.000 1.972 212 A HA -0.199 4.114 4.320 -0.012 0.000 0.219 212 A C 2.103 179.732 177.584 0.074 0.000 1.169 212 A CA 1.260 53.382 52.037 0.142 0.000 0.635 212 A CB -1.807 17.341 19.000 0.247 0.000 0.810 212 A HN 0.162 nan 8.150 nan 0.000 0.446 213 F N 0.841 120.634 119.950 -0.262 0.000 2.075 213 F HA -0.186 4.334 4.527 -0.012 0.000 0.297 213 F C 2.183 177.803 175.800 -0.300 0.000 1.113 213 F CA 2.277 59.847 58.000 -0.718 0.000 1.218 213 F CB -0.150 38.272 39.000 -0.964 0.000 0.984 213 F HN 0.128 nan 8.300 nan 0.000 0.472 214 K N 0.005 120.439 120.400 0.056 0.000 2.063 214 K HA -0.181 4.132 4.320 -0.012 0.000 0.208 214 K C 2.132 178.745 176.600 0.022 0.000 1.048 214 K CA 1.764 58.076 56.287 0.041 0.000 0.928 214 K CB -0.282 32.232 32.500 0.024 0.000 0.713 214 K HN 0.283 nan 8.250 nan 0.000 0.442 215 R N 0.347 120.855 120.500 0.012 0.000 2.096 215 R HA -0.063 4.269 4.340 -0.012 0.000 0.235 215 R C 2.365 178.681 176.300 0.025 0.000 1.127 215 R CA 1.255 57.373 56.100 0.031 0.000 0.968 215 R CB -0.291 30.038 30.300 0.050 0.000 0.861 215 R HN 0.201 nan 8.270 nan 0.000 0.440 216 A N 0.265 123.064 122.820 -0.034 0.000 1.968 216 A HA -0.115 4.198 4.320 -0.012 0.000 0.217 216 A C 1.867 179.366 177.584 -0.143 0.000 1.169 216 A CA 0.620 52.623 52.037 -0.058 0.000 0.638 216 A CB -0.440 18.503 19.000 -0.097 0.000 0.812 216 A HN 0.314 nan 8.150 nan 0.000 0.446 217 F N 1.025 120.743 119.950 -0.387 0.000 2.146 217 F HA -0.163 4.357 4.527 -0.011 0.000 0.298 217 F C 1.770 177.473 175.800 -0.163 0.000 1.096 217 F CA 2.006 59.798 58.000 -0.347 0.000 1.275 217 F CB 0.076 38.861 39.000 -0.360 0.000 1.008 217 F HN 0.222 nan 8.300 nan 0.000 0.480 218 D N 0.201 120.671 120.400 0.116 0.000 2.149 218 D HA -0.087 4.546 4.640 -0.012 0.000 0.201 218 D C 2.321 178.626 176.300 0.008 0.000 0.972 218 D CA 1.280 55.328 54.000 0.080 0.000 0.835 218 D CB -0.553 40.298 40.800 0.086 0.000 0.966 218 D HN 0.364 nan 8.370 nan 0.000 0.476 219 A N 0.839 123.663 122.820 0.007 0.000 1.969 219 A HA -0.176 4.137 4.320 -0.012 0.000 0.218 219 A C 2.097 179.687 177.584 0.009 0.000 1.169 219 A CA 1.140 53.187 52.037 0.017 0.000 0.635 219 A CB -0.463 18.574 19.000 0.061 0.000 0.810 219 A HN 0.115 nan 8.150 nan 0.000 0.445 220 Q N -0.774 118.997 119.800 -0.047 0.000 2.172 220 Q HA -0.109 4.224 4.340 -0.012 0.000 0.200 220 Q C 1.800 177.751 176.000 -0.081 0.000 0.964 220 Q CA 1.306 57.062 55.803 -0.080 0.000 0.855 220 Q CB -0.123 28.492 28.738 -0.204 0.000 0.918 220 Q HN 0.530 nan 8.270 nan 0.000 0.444 221 L N 0.441 121.580 121.223 -0.141 0.000 2.395 221 L HA 0.095 4.428 4.340 -0.012 0.000 0.218 221 L C 2.009 178.920 176.870 0.067 0.000 1.130 221 L CA 1.368 56.158 54.840 -0.084 0.000 0.826 221 L CB -0.442 41.536 42.059 -0.134 0.000 0.941 221 L HN 0.151 nan 8.230 nan 0.000 0.451 222 A N -1.352 121.496 122.820 0.046 0.000 1.968 222 A HA -0.052 4.261 4.320 -0.012 0.000 0.217 222 A C 2.032 179.659 177.584 0.073 0.000 1.169 222 A CA 1.588 53.659 52.037 0.056 0.000 0.638 222 A CB -0.595 18.421 19.000 0.027 0.000 0.812 222 A HN 0.248 nan 8.150 nan 0.000 0.446 223 V N -1.871 118.095 119.914 0.087 0.000 2.951 223 V HA -0.071 4.042 4.120 -0.012 0.000 0.255 223 V C 2.089 178.251 176.094 0.113 0.000 1.088 223 V CA 1.168 63.520 62.300 0.087 0.000 1.109 223 V CB -0.997 30.878 31.823 0.086 0.000 0.724 223 V HN 0.554 nan 8.190 nan 0.000 0.471 224 F N 2.383 122.328 119.950 -0.007 0.000 2.186 224 F HA -0.189 4.331 4.527 -0.012 0.000 0.299 224 F C 2.542 178.345 175.800 0.005 0.000 1.090 224 F CA 1.960 59.958 58.000 -0.004 0.000 1.307 224 F CB -0.020 38.962 39.000 -0.029 0.000 1.019 224 F HN 0.312 nan 8.300 nan 0.000 0.489 225 T N -2.816 111.837 114.554 0.166 0.000 3.044 225 T HA 0.215 4.558 4.350 -0.012 0.000 0.255 225 T C 2.040 176.756 174.700 0.028 0.000 1.073 225 T CA 0.461 62.618 62.100 0.095 0.000 1.125 225 T CB -0.505 68.432 68.868 0.115 0.000 0.908 225 T HN 0.150 nan 8.240 nan 0.000 0.480 226 A N 1.941 124.776 122.820 0.025 0.000 2.019 226 A HA 0.537 4.850 4.320 -0.012 0.000 0.219 226 A C 1.744 179.320 177.584 -0.013 0.000 1.164 226 A CA 0.897 52.939 52.037 0.009 0.000 0.644 226 A CB -1.131 17.879 19.000 0.016 0.000 0.805 226 A HN 0.806 nan 8.150 nan 0.000 0.449 227 A N 0.000 122.798 122.820 -0.037 0.000 2.254 227 A HA 0.000 4.313 4.320 -0.012 0.000 0.244 227 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 227 A CB 0.000 18.942 19.000 -0.096 0.000 0.831 227 A HN 0.000 nan 8.150 nan 0.000 0.486