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 1xcq_1_F DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKKPGETVKI ScKASGYTFT DFSMHWVNQA PGKGLNWMGW DATA SEQUENCE VNTETGEPTY ADDFKGRFAF SLETSASTAY LQINSLKNED TATYFcARFL DATA SEQUENCE LRQYFDVWGA GTTVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS STWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.037 176.000 0.062 0.000 1.003 1 Q CA 0.000 55.831 55.803 0.046 0.000 1.022 1 Q CB 0.000 28.764 28.738 0.044 0.000 1.108 2 I N 3.841 124.462 120.570 0.085 0.000 2.680 2 I HA -0.044 4.127 4.170 0.002 0.000 0.286 2 I C -0.011 176.178 176.117 0.120 0.000 1.144 2 I CA 0.906 62.286 61.300 0.132 0.000 1.370 2 I CB -0.299 37.793 38.000 0.153 0.000 1.420 2 I HN 0.437 nan 8.210 nan 0.000 0.540 3 Q N 5.931 125.798 119.800 0.111 0.000 2.495 3 Q HA 0.747 5.088 4.340 0.002 0.000 0.287 3 Q C -1.672 174.386 176.000 0.098 0.000 1.078 3 Q CA -1.198 54.663 55.803 0.096 0.000 0.793 3 Q CB 2.467 31.245 28.738 0.067 0.000 1.459 3 Q HN 0.313 nan 8.270 nan 0.000 0.422 4 L N 1.338 122.616 121.223 0.092 0.000 2.345 4 L HA 0.413 4.754 4.340 0.002 0.000 0.274 4 L C -1.086 175.822 176.870 0.063 0.000 0.999 4 L CA -0.473 54.410 54.840 0.072 0.000 0.849 4 L CB 2.054 44.153 42.059 0.067 0.000 1.220 4 L HN 0.550 nan 8.230 nan 0.000 0.422 5 V N 3.588 123.528 119.914 0.043 0.000 2.406 5 V HA 0.396 4.517 4.120 0.002 0.000 0.272 5 V C 0.260 176.383 176.094 0.049 0.000 1.043 5 V CA -0.596 61.730 62.300 0.043 0.000 0.915 5 V CB 1.074 32.913 31.823 0.026 0.000 0.988 5 V HN 0.690 nan 8.190 nan 0.000 0.466 6 Q N 1.962 121.801 119.800 0.066 0.000 2.204 6 Q HA 0.446 4.787 4.340 0.002 0.000 0.254 6 Q C 0.512 176.558 176.000 0.077 0.000 0.981 6 Q CA -0.445 55.411 55.803 0.088 0.000 0.897 6 Q CB 1.829 30.636 28.738 0.115 0.000 1.273 6 Q HN 0.828 nan 8.270 nan 0.000 0.464 7 S N 0.061 115.817 115.700 0.094 0.000 2.555 7 S HA 0.025 4.496 4.470 0.002 0.000 0.264 7 S C 0.458 175.086 174.600 0.047 0.000 1.378 7 S CA 0.253 58.496 58.200 0.071 0.000 0.996 7 S CB 0.100 63.347 63.200 0.078 0.000 0.869 7 S HN 0.666 nan 8.310 nan 0.000 0.546 8 G N 0.853 109.670 108.800 0.028 0.000 2.621 8 G HA2 0.437 4.399 3.960 0.002 0.000 0.271 8 G HA3 0.437 4.399 3.960 0.002 0.000 0.271 8 G C -2.513 172.394 174.900 0.012 0.000 1.236 8 G CA -1.476 43.634 45.100 0.017 0.000 0.958 8 G HN 0.638 nan 8.290 nan 0.000 0.512 9 P HA 0.053 nan 4.420 nan 0.000 0.248 9 P C 0.057 177.359 177.300 0.004 0.000 1.553 9 P CA 0.042 63.148 63.100 0.010 0.000 0.901 9 P CB -0.332 31.379 31.700 0.019 0.000 1.816 10 E N 1.699 121.893 120.200 -0.010 0.000 2.492 10 E HA 0.010 4.361 4.350 0.002 0.000 0.266 10 E C 0.431 177.025 176.600 -0.009 0.000 1.047 10 E CA 0.598 56.987 56.400 -0.019 0.000 0.968 10 E CB 0.493 30.167 29.700 -0.044 0.000 0.960 10 E HN 0.205 nan 8.360 nan 0.000 0.452 11 L N 0.540 121.762 121.223 -0.002 0.000 2.676 11 L HA 0.361 4.702 4.340 0.002 0.000 0.262 11 L C -1.529 175.354 176.870 0.021 0.000 0.965 11 L CA -0.588 54.269 54.840 0.028 0.000 0.920 11 L CB 1.269 43.367 42.059 0.066 0.000 1.260 11 L HN 0.279 nan 8.230 nan 0.000 0.422 12 K N 3.235 123.640 120.400 0.008 0.000 2.346 12 K HA 0.654 4.975 4.320 0.002 0.000 0.238 12 K C -0.613 175.992 176.600 0.008 0.000 1.039 12 K CA -0.749 55.534 56.287 -0.005 0.000 0.861 12 K CB 2.224 34.700 32.500 -0.040 0.000 1.278 12 K HN 0.612 nan 8.250 nan 0.000 0.460 13 K N 1.087 121.483 120.400 -0.006 0.000 2.095 13 K HA 0.430 4.751 4.320 0.002 0.000 0.252 13 K C -2.355 174.235 176.600 -0.017 0.000 0.977 13 K CA -1.828 54.458 56.287 -0.002 0.000 0.900 13 K CB 0.205 32.699 32.500 -0.010 0.000 1.060 13 K HN 0.178 nan 8.250 nan 0.000 0.449 14 P HA -0.198 nan 4.420 nan 0.000 0.275 14 P C 0.771 178.050 177.300 -0.036 0.000 1.271 14 P CA 0.791 63.877 63.100 -0.022 0.000 0.861 14 P CB 0.068 31.760 31.700 -0.012 0.000 1.071 15 G N -1.675 107.100 108.800 -0.042 0.000 2.271 15 G HA2 -0.332 3.629 3.960 0.002 0.000 0.277 15 G HA3 -0.332 3.629 3.960 0.002 0.000 0.277 15 G C 0.127 174.989 174.900 -0.064 0.000 1.004 15 G CA 0.814 45.883 45.100 -0.051 0.000 0.679 15 G HN 0.584 nan 8.290 nan 0.000 0.540 16 E N -0.005 120.154 120.200 -0.068 0.000 2.214 16 E HA 0.515 4.866 4.350 0.002 0.000 0.274 16 E C 0.231 176.769 176.600 -0.103 0.000 0.977 16 E CA -0.397 55.958 56.400 -0.075 0.000 0.827 16 E CB 1.019 30.683 29.700 -0.061 0.000 1.130 16 E HN 0.162 nan 8.360 nan 0.000 0.394 17 T N 0.759 115.248 114.554 -0.109 0.000 2.862 17 T HA 0.475 4.826 4.350 0.002 0.000 0.276 17 T C -0.852 173.768 174.700 -0.134 0.000 0.974 17 T CA -0.606 61.412 62.100 -0.137 0.000 0.966 17 T CB 1.291 70.084 68.868 -0.125 0.000 1.072 17 T HN 0.232 nan 8.240 nan 0.000 0.538 18 V N 1.208 121.027 119.914 -0.157 0.000 2.881 18 V HA 0.460 4.581 4.120 0.002 0.000 0.275 18 V C -1.741 174.258 176.094 -0.159 0.000 1.518 18 V CA -0.821 61.392 62.300 -0.145 0.000 0.936 18 V CB 1.797 33.532 31.823 -0.146 0.000 1.165 18 V HN 0.814 nan 8.190 nan 0.000 0.447 19 K N 6.534 126.857 120.400 -0.128 0.000 2.274 19 K HA 0.692 5.013 4.320 0.002 0.000 0.262 19 K C -0.925 175.642 176.600 -0.056 0.000 0.961 19 K CA -0.638 55.580 56.287 -0.116 0.000 0.833 19 K CB 1.740 34.146 32.500 -0.157 0.000 1.102 19 K HN 0.782 nan 8.250 nan 0.000 0.436 20 I N 2.552 123.107 120.570 -0.025 0.000 2.603 20 I HA 0.389 4.560 4.170 0.002 0.000 0.300 20 I C -0.691 175.549 176.117 0.206 0.000 1.017 20 I CA -0.430 60.897 61.300 0.045 0.000 1.098 20 I CB 1.871 39.862 38.000 -0.015 0.000 1.279 20 I HN 0.771 nan 8.210 nan 0.000 0.437 21 S N 6.255 122.090 115.700 0.226 0.000 2.525 21 S HA 0.536 5.007 4.470 0.002 0.000 0.290 21 S C -0.695 174.025 174.600 0.201 0.000 1.152 21 S CA -0.668 57.679 58.200 0.246 0.000 1.072 21 S CB 1.403 64.727 63.200 0.207 0.000 1.027 21 S HN 0.784 nan 8.310 nan 0.000 0.500 22 c N 4.127 122.815 118.600 0.147 0.000 2.660 22 c HA 0.618 5.189 4.570 0.002 0.000 0.336 22 c C -0.620 173.470 174.090 0.002 0.000 1.058 22 c CA -0.535 55.855 56.329 0.101 0.000 1.368 22 c CB -0.460 42.112 42.510 0.103 0.000 1.884 22 c HN 1.057 nan 8.230 nan 0.000 0.454 23 K N 3.982 124.375 120.400 -0.012 0.000 2.182 23 K HA 0.779 5.100 4.320 0.002 0.000 0.262 23 K C -0.446 176.133 176.600 -0.036 0.000 0.957 23 K CA -0.176 56.075 56.287 -0.060 0.000 0.842 23 K CB 1.710 34.173 32.500 -0.062 0.000 1.099 23 K HN 0.799 nan 8.250 nan 0.000 0.438 24 A N 2.431 125.207 122.820 -0.073 0.000 2.258 24 A HA 0.403 4.724 4.320 0.002 0.000 0.316 24 A C -0.915 176.591 177.584 -0.130 0.000 1.279 24 A CA -0.666 51.331 52.037 -0.066 0.000 0.876 24 A CB 0.624 19.587 19.000 -0.061 0.000 1.170 24 A HN 0.648 nan 8.150 nan 0.000 0.520 25 S N 1.654 117.315 115.700 -0.066 0.000 2.566 25 S HA 0.771 5.242 4.470 0.002 0.000 0.324 25 S C 0.643 175.234 174.600 -0.016 0.000 1.081 25 S CA -0.015 58.148 58.200 -0.063 0.000 1.105 25 S CB 1.227 64.412 63.200 -0.025 0.000 0.981 25 S HN 2.057 nan 8.310 nan 0.000 0.464 26 G N 1.829 110.612 108.800 -0.028 0.000 3.675 26 G HA2 -0.012 3.949 3.960 0.002 0.000 0.206 26 G HA3 -0.012 3.949 3.960 0.002 0.000 0.206 26 G C -0.417 174.565 174.900 0.136 0.000 1.086 26 G CA -0.014 45.125 45.100 0.065 0.000 0.894 26 G HN 0.985 nan 8.290 nan 0.000 0.412 27 Y N 1.150 121.518 120.300 0.112 0.000 2.562 27 Y HA 0.770 5.321 4.550 0.001 0.000 0.343 27 Y C 0.145 176.150 175.900 0.174 0.000 1.025 27 Y CA -0.759 57.431 58.100 0.150 0.000 1.082 27 Y CB 0.928 39.506 38.460 0.197 0.000 1.264 27 Y HN 0.000 nan 8.280 nan 0.000 0.478 28 T N 4.209 118.932 114.554 0.283 0.000 2.734 28 T HA -0.071 4.280 4.350 0.002 0.000 0.269 28 T C 0.519 175.413 174.700 0.323 0.000 0.964 28 T CA 0.230 62.453 62.100 0.204 0.000 1.226 28 T CB -0.615 68.343 68.868 0.149 0.000 0.910 28 T HN 0.694 nan 8.240 nan 0.000 0.534 29 F N 3.707 123.634 119.950 -0.038 0.000 2.411 29 F HA -0.178 4.351 4.527 0.002 0.000 0.299 29 F C 2.295 178.202 175.800 0.179 0.000 1.077 29 F CA 1.577 59.580 58.000 0.005 0.000 1.439 29 F CB -0.275 38.666 39.000 -0.099 0.000 1.085 29 F HN 0.642 nan 8.300 nan 0.000 0.564 30 T N -3.525 111.115 114.554 0.143 0.000 2.976 30 T HA -0.042 4.309 4.350 0.002 0.000 0.257 30 T C 1.204 175.886 174.700 -0.031 0.000 1.051 30 T CA 0.754 62.867 62.100 0.021 0.000 1.141 30 T CB -0.514 68.398 68.868 0.074 0.000 0.881 30 T HN 0.100 nan 8.240 nan 0.000 0.461 31 D N 1.470 121.862 120.400 -0.014 0.000 2.403 31 D HA 0.266 4.907 4.640 0.002 0.000 0.260 31 D C -0.983 174.862 176.300 -0.759 0.000 1.243 31 D CA 0.409 54.243 54.000 -0.276 0.000 0.918 31 D CB -0.714 39.911 40.800 -0.291 0.000 0.939 31 D HN 0.405 nan 8.370 nan 0.000 0.507 32 F N -0.843 119.094 119.950 -0.022 0.000 2.701 32 F HA 0.008 4.537 4.527 0.002 0.000 0.310 32 F C -0.025 175.730 175.800 -0.076 0.000 0.975 32 F CA -1.442 56.508 58.000 -0.084 0.000 1.118 32 F CB -0.220 38.625 39.000 -0.259 0.000 1.399 32 F HN -0.304 nan 8.300 nan 0.000 0.662 33 S N 2.603 118.419 115.700 0.192 0.000 2.624 33 S HA 0.815 5.286 4.470 0.002 0.000 0.263 33 S C -0.331 174.370 174.600 0.168 0.000 1.287 33 S CA -0.735 57.579 58.200 0.190 0.000 0.990 33 S CB 2.057 65.547 63.200 0.483 0.000 0.950 33 S HN 0.725 nan 8.310 nan 0.000 0.561 34 M N 0.843 120.544 119.600 0.169 0.000 2.378 34 M HA 0.451 4.932 4.480 0.002 0.000 0.289 34 M C -1.460 174.858 176.300 0.029 0.000 1.136 34 M CA -0.272 55.045 55.300 0.029 0.000 0.917 34 M CB 1.738 34.260 32.600 -0.130 0.000 1.669 34 M HN 0.893 nan 8.290 nan 0.000 0.461 35 H N 1.493 120.385 119.070 -0.297 0.000 2.559 35 H HA 0.505 5.062 4.556 0.002 0.000 0.343 35 H C -1.667 173.204 175.328 -0.762 0.000 1.209 35 H CA -0.732 55.151 56.048 -0.275 0.000 1.287 35 H CB 1.441 31.193 29.762 -0.016 0.000 1.650 35 H HN 0.668 nan 8.280 nan 0.000 0.567 36 W N 0.552 121.729 121.300 -0.205 0.000 2.666 36 W HA 0.514 5.175 4.660 0.001 0.000 0.334 36 W C -1.163 175.338 176.519 -0.029 0.000 1.051 36 W CA -0.536 56.744 57.345 -0.108 0.000 1.224 36 W CB 1.584 30.986 29.460 -0.097 0.000 1.405 36 W HN 0.138 nan 8.180 nan 0.000 0.513 37 V N 3.224 123.337 119.914 0.330 0.000 2.686 37 V HA 0.335 4.456 4.120 0.002 0.000 0.306 37 V C -0.341 176.006 176.094 0.421 0.000 1.065 37 V CA -0.983 61.515 62.300 0.329 0.000 0.894 37 V CB 1.525 33.516 31.823 0.280 0.000 1.004 37 V HN 0.589 nan 8.190 nan 0.000 0.424 38 N N 3.811 122.645 118.700 0.223 0.000 2.477 38 N HA 0.617 5.358 4.740 0.002 0.000 0.284 38 N C -0.878 174.690 175.510 0.096 0.000 1.182 38 N CA -0.599 52.419 53.050 -0.053 0.000 0.949 38 N CB 2.306 40.633 38.487 -0.266 0.000 1.204 38 N HN 0.839 nan 8.380 nan 0.000 0.526 39 Q N 0.744 120.559 119.800 0.025 0.000 2.520 39 Q HA 0.482 4.823 4.340 0.002 0.000 0.237 39 Q C -1.635 174.419 176.000 0.089 0.000 0.875 39 Q CA -0.715 55.165 55.803 0.127 0.000 1.028 39 Q CB 0.848 29.754 28.738 0.280 0.000 1.534 39 Q HN 0.865 nan 8.270 nan 0.000 0.471 40 A N 4.503 127.374 122.820 0.086 0.000 2.325 40 A HA 0.702 5.023 4.320 0.002 0.000 0.260 40 A C -2.267 175.365 177.584 0.080 0.000 1.133 40 A CA -0.649 51.440 52.037 0.086 0.000 0.801 40 A CB -0.210 18.842 19.000 0.086 0.000 1.092 40 A HN 0.638 nan 8.150 nan 0.000 0.504 41 P HA 0.320 nan 4.420 nan 0.000 0.282 41 P C 0.490 177.823 177.300 0.055 0.000 1.259 41 P CA 0.842 63.978 63.100 0.059 0.000 0.826 41 P CB 0.714 32.446 31.700 0.052 0.000 1.064 42 G N 1.215 110.042 108.800 0.045 0.000 2.422 42 G HA2 -0.262 3.699 3.960 0.002 0.000 0.301 42 G HA3 -0.262 3.699 3.960 0.002 0.000 0.301 42 G C -0.091 174.836 174.900 0.045 0.000 0.981 42 G CA 0.583 45.706 45.100 0.039 0.000 0.994 42 G HN 0.640 nan 8.290 nan 0.000 0.514 43 K N -1.163 119.270 120.400 0.054 0.000 2.509 43 K HA 0.625 4.946 4.320 0.002 0.000 0.266 43 K C 0.959 177.596 176.600 0.062 0.000 0.987 43 K CA -0.588 55.732 56.287 0.056 0.000 0.868 43 K CB 1.654 34.191 32.500 0.062 0.000 1.421 43 K HN 0.216 nan 8.250 nan 0.000 0.444 44 G N 0.676 109.510 108.800 0.057 0.000 2.485 44 G HA2 0.375 4.336 3.960 0.002 0.000 0.260 44 G HA3 0.375 4.336 3.960 0.002 0.000 0.260 44 G C -0.399 174.553 174.900 0.086 0.000 1.459 44 G CA -0.590 44.545 45.100 0.060 0.000 1.060 44 G HN 0.329 nan 8.290 nan 0.000 0.546 45 L N -0.044 121.236 121.223 0.096 0.000 2.334 45 L HA 0.437 4.778 4.340 0.002 0.000 0.272 45 L C -0.478 176.486 176.870 0.157 0.000 1.020 45 L CA -0.814 54.108 54.840 0.137 0.000 0.812 45 L CB 1.695 43.847 42.059 0.155 0.000 1.264 45 L HN 0.404 nan 8.230 nan 0.000 0.439 46 N N 1.543 120.351 118.700 0.180 0.000 2.540 46 N HA 0.074 4.815 4.740 0.002 0.000 0.275 46 N C -1.367 174.281 175.510 0.231 0.000 1.053 46 N CA -0.491 52.649 53.050 0.150 0.000 0.876 46 N CB 1.724 40.229 38.487 0.030 0.000 1.284 46 N HN 0.608 nan 8.380 nan 0.000 0.518 47 W N 5.199 126.561 121.300 0.103 0.000 2.838 47 W HA 0.057 4.718 4.660 0.001 0.000 0.412 47 W C 1.119 177.734 176.519 0.160 0.000 1.236 47 W CA -0.020 57.429 57.345 0.173 0.000 1.501 47 W CB -0.034 29.526 29.460 0.167 0.000 1.617 47 W HN 0.592 nan 8.180 nan 0.000 0.496 48 M N 4.073 123.628 119.600 -0.076 0.000 2.117 48 M HA 0.025 4.506 4.480 0.002 0.000 0.262 48 M C 1.469 177.521 176.300 -0.413 0.000 1.065 48 M CA 2.033 57.306 55.300 -0.043 0.000 1.114 48 M CB -0.625 32.143 32.600 0.279 0.000 1.361 48 M HN 0.525 nan 8.290 nan 0.000 0.408 49 G N -1.265 106.959 108.800 -0.960 0.000 2.350 49 G HA2 0.206 4.167 3.960 0.002 0.000 0.276 49 G HA3 0.206 4.167 3.960 0.002 0.000 0.276 49 G C -2.289 172.552 174.900 -0.098 0.000 1.313 49 G CA -0.449 44.253 45.100 -0.662 0.000 0.903 49 G HN 0.450 nan 8.290 nan 0.000 0.490 50 W N -1.655 119.592 121.300 -0.089 0.000 3.019 50 W HA 0.788 5.449 4.660 0.001 0.000 0.412 50 W C -1.864 174.705 176.519 0.083 0.000 1.087 50 W CA -0.805 56.467 57.345 -0.121 0.000 1.170 50 W CB 0.703 29.963 29.460 -0.333 0.000 1.483 50 W HN 1.069 nan 8.180 nan 0.000 0.606 51 V N 2.074 121.826 119.914 -0.269 0.000 2.752 51 V HA 0.149 4.270 4.120 0.002 0.000 0.302 51 V C -0.320 175.585 176.094 -0.314 0.000 1.133 51 V CA -0.814 61.261 62.300 -0.374 0.000 0.919 51 V CB 1.572 33.372 31.823 -0.039 0.000 1.026 51 V HN 0.533 nan 8.190 nan 0.000 0.429 52 N N 3.066 121.476 118.700 -0.484 0.000 2.671 52 N HA 0.010 4.751 4.740 0.002 0.000 0.274 52 N C 1.607 177.099 175.510 -0.031 0.000 1.188 52 N CA 0.673 53.652 53.050 -0.119 0.000 1.065 52 N CB 1.243 39.674 38.487 -0.093 0.000 1.415 52 N HN 0.984 nan 8.380 nan 0.000 0.511 53 T N -1.048 113.494 114.554 -0.020 0.000 2.684 53 T HA -0.273 4.078 4.350 0.002 0.000 0.267 53 T C 1.498 176.184 174.700 -0.023 0.000 1.032 53 T CA 1.089 63.133 62.100 -0.094 0.000 1.155 53 T CB -0.022 68.553 68.868 -0.487 0.000 0.857 53 T HN 0.332 nan 8.240 nan 0.000 0.457 54 E N 1.779 121.971 120.200 -0.013 0.000 1.969 54 E HA -0.222 4.129 4.350 0.002 0.000 0.222 54 E C 2.513 179.139 176.600 0.043 0.000 0.996 54 E CA 2.587 59.002 56.400 0.026 0.000 0.886 54 E CB -1.192 28.534 29.700 0.044 0.000 0.810 54 E HN 0.766 nan 8.360 nan 0.000 0.545 55 T N -2.859 111.720 114.554 0.042 0.000 2.529 55 T HA -0.049 4.302 4.350 0.002 0.000 0.261 55 T C 1.662 176.383 174.700 0.036 0.000 1.110 55 T CA 2.558 64.680 62.100 0.037 0.000 1.192 55 T CB -0.638 68.250 68.868 0.034 0.000 0.864 55 T HN 0.501 nan 8.240 nan 0.000 0.407 56 G N -0.012 108.795 108.800 0.012 0.000 3.658 56 G HA2 0.000 3.962 3.960 0.002 0.000 0.220 56 G HA3 0.000 3.962 3.960 0.002 0.000 0.220 56 G C -0.432 174.453 174.900 -0.024 0.000 0.917 56 G CA -0.305 44.805 45.100 0.017 0.000 0.865 56 G HN 0.457 nan 8.290 nan 0.000 0.652 57 E N 2.737 122.895 120.200 -0.071 0.000 2.672 57 E HA 0.136 4.487 4.350 0.002 0.000 0.234 57 E C -2.172 174.258 176.600 -0.282 0.000 1.162 57 E CA -0.907 55.412 56.400 -0.135 0.000 0.952 57 E CB 0.330 29.963 29.700 -0.111 0.000 0.987 57 E HN 0.417 nan 8.360 nan 0.000 0.507 58 P HA 0.103 nan 4.420 nan 0.000 0.291 58 P C -0.680 176.585 177.300 -0.058 0.000 1.340 58 P CA -0.497 62.594 63.100 -0.015 0.000 0.799 58 P CB 0.861 32.745 31.700 0.307 0.000 0.917 59 T N 5.427 119.825 114.554 -0.260 0.000 2.762 59 T HA 0.300 4.651 4.350 0.002 0.000 0.303 59 T C -0.025 174.851 174.700 0.292 0.000 0.977 59 T CA 0.019 62.124 62.100 0.007 0.000 0.961 59 T CB -0.279 68.705 68.868 0.193 0.000 0.944 59 T HN 0.230 nan 8.240 nan 0.000 0.481 60 Y N 1.087 121.391 120.300 0.008 0.000 2.403 60 Y HA 0.629 5.180 4.550 0.002 0.000 0.323 60 Y C 0.936 176.862 175.900 0.043 0.000 1.226 60 Y CA -1.836 56.241 58.100 -0.038 0.000 1.235 60 Y CB 1.056 39.429 38.460 -0.145 0.000 1.248 60 Y HN 0.591 nan 8.280 nan 0.000 0.489 61 A N 1.233 124.170 122.820 0.195 0.000 2.250 61 A HA 0.145 4.466 4.320 0.002 0.000 0.283 61 A C 0.199 177.863 177.584 0.134 0.000 1.206 61 A CA -0.233 51.928 52.037 0.205 0.000 0.840 61 A CB 0.071 19.194 19.000 0.205 0.000 1.220 61 A HN 0.865 nan 8.150 nan 0.000 0.505 62 D N -0.452 120.004 120.400 0.094 0.000 2.085 62 D HA -0.082 4.559 4.640 0.002 0.000 0.199 62 D C 0.730 177.060 176.300 0.050 0.000 0.981 62 D CA 1.216 55.257 54.000 0.069 0.000 0.834 62 D CB -0.210 40.621 40.800 0.053 0.000 0.992 62 D HN 0.536 nan 8.370 nan 0.000 0.457 63 D N -1.357 119.024 120.400 -0.033 0.000 2.426 63 D HA -0.165 4.476 4.640 0.002 0.000 0.218 63 D C 0.615 176.848 176.300 -0.111 0.000 0.978 63 D CA 0.824 54.734 54.000 -0.150 0.000 0.983 63 D CB -0.020 40.545 40.800 -0.391 0.000 0.862 63 D HN 0.354 nan 8.370 nan 0.000 0.498 64 F N -0.665 119.228 119.950 -0.095 0.000 2.334 64 F HA 0.118 4.646 4.527 0.002 0.000 0.269 64 F C 0.751 176.611 175.800 0.101 0.000 0.879 64 F CA -0.856 57.020 58.000 -0.206 0.000 1.102 64 F CB 0.314 38.944 39.000 -0.617 0.000 1.032 64 F HN -0.431 nan 8.300 nan 0.000 0.782 65 K N 1.549 122.162 120.400 0.355 0.000 2.441 65 K HA -0.051 4.270 4.320 0.002 0.000 0.256 65 K C 0.640 177.378 176.600 0.230 0.000 1.051 65 K CA 1.119 57.600 56.287 0.324 0.000 1.154 65 K CB -0.390 32.186 32.500 0.127 0.000 0.768 65 K HN 0.699 nan 8.250 nan 0.000 0.482 66 G N 2.153 111.085 108.800 0.220 0.000 2.977 66 G HA2 -0.131 3.830 3.960 0.002 0.000 0.211 66 G HA3 -0.131 3.830 3.960 0.002 0.000 0.211 66 G C 0.604 175.559 174.900 0.092 0.000 0.994 66 G CA -0.141 45.037 45.100 0.129 0.000 0.795 66 G HN 0.563 nan 8.290 nan 0.000 0.518 67 R N -1.092 119.474 120.500 0.110 0.000 4.109 67 R HA 0.242 4.583 4.340 0.002 0.000 0.101 67 R C 0.360 176.507 176.300 -0.254 0.000 0.690 67 R CA -0.120 55.883 56.100 -0.162 0.000 1.473 67 R CB -0.076 29.945 30.300 -0.464 0.000 1.608 67 R HN 0.212 nan 8.270 nan 0.000 0.431 68 F N 2.708 122.527 119.950 -0.219 0.000 2.642 68 F HA 0.161 4.689 4.527 0.002 0.000 0.371 68 F C 0.869 176.408 175.800 -0.435 0.000 1.120 68 F CA 0.257 58.022 58.000 -0.393 0.000 1.331 68 F CB 0.253 38.914 39.000 -0.566 0.000 1.044 68 F HN 0.191 nan 8.300 nan 0.000 0.594 69 A N 3.954 126.543 122.820 -0.385 0.000 2.539 69 A HA 0.753 5.074 4.320 0.002 0.000 0.296 69 A C -1.422 176.019 177.584 -0.239 0.000 1.073 69 A CA -0.685 51.213 52.037 -0.231 0.000 0.700 69 A CB 1.025 20.013 19.000 -0.021 0.000 1.296 69 A HN 0.654 nan 8.150 nan 0.000 0.405 70 F N 2.453 122.378 119.950 -0.041 0.000 2.311 70 F HA 0.336 4.864 4.527 0.001 0.000 0.371 70 F C 0.644 176.496 175.800 0.087 0.000 1.083 70 F CA -0.524 57.450 58.000 -0.044 0.000 1.113 70 F CB 1.778 40.768 39.000 -0.016 0.000 1.349 70 F HN 0.580 nan 8.300 nan 0.000 0.470 71 S N 4.103 119.989 115.700 0.309 0.000 2.672 71 S HA 0.744 5.215 4.470 0.002 0.000 0.276 71 S C -0.517 174.250 174.600 0.279 0.000 1.207 71 S CA -0.826 57.553 58.200 0.299 0.000 1.002 71 S CB 2.070 65.501 63.200 0.384 0.000 0.998 71 S HN 0.426 nan 8.310 nan 0.000 0.542 72 L N 1.033 122.402 121.223 0.244 0.000 2.408 72 L HA 0.508 4.849 4.340 0.002 0.000 0.268 72 L C -0.192 176.763 176.870 0.140 0.000 0.986 72 L CA -0.435 54.523 54.840 0.196 0.000 0.820 72 L CB 2.049 44.244 42.059 0.227 0.000 1.303 72 L HN 0.679 nan 8.230 nan 0.000 0.411 73 E N 0.520 120.716 120.200 -0.007 0.000 2.789 73 E HA 0.064 4.415 4.350 0.002 0.000 0.208 73 E C 1.150 177.677 176.600 -0.121 0.000 0.988 73 E CA 0.613 57.001 56.400 -0.020 0.000 1.092 73 E CB 0.167 29.831 29.700 -0.059 0.000 1.066 73 E HN 0.768 nan 8.360 nan 0.000 0.465 74 T N -2.104 112.407 114.554 -0.072 0.000 2.422 74 T HA -0.477 3.874 4.350 0.002 0.000 0.175 74 T C 1.902 176.504 174.700 -0.164 0.000 1.638 74 T CA 3.072 65.147 62.100 -0.041 0.000 0.937 74 T CB -1.908 67.024 68.868 0.108 0.000 0.798 74 T HN 0.374 nan 8.240 nan 0.000 0.473 75 S N 3.728 119.380 115.700 -0.080 0.000 2.363 75 S HA 0.113 4.584 4.470 0.002 0.000 0.218 75 S C 2.133 176.648 174.600 -0.141 0.000 1.035 75 S CA 1.281 59.434 58.200 -0.077 0.000 1.043 75 S CB -1.263 61.914 63.200 -0.039 0.000 0.986 75 S HN 1.656 nan 8.310 nan 0.000 0.423 76 A N 1.363 124.102 122.820 -0.135 0.000 2.358 76 A HA 0.441 4.762 4.320 0.002 0.000 0.232 76 A C 0.846 178.244 177.584 -0.310 0.000 1.498 76 A CA 0.354 52.294 52.037 -0.162 0.000 1.400 76 A CB -1.676 17.272 19.000 -0.087 0.000 0.852 76 A HN 0.651 nan 8.150 nan 0.000 0.605 77 S N 0.690 116.107 115.700 -0.471 0.000 3.494 77 S HA -0.121 4.350 4.470 0.002 0.000 0.161 77 S C 0.497 174.551 174.600 -0.910 0.000 0.413 77 S CA 1.257 58.874 58.200 -0.972 0.000 1.399 77 S CB -0.963 61.891 63.200 -0.576 0.000 1.004 77 S HN 0.768 nan 8.310 nan 0.000 0.280 78 T N 1.151 115.191 114.554 -0.858 0.000 2.883 78 T HA 0.809 5.160 4.350 0.002 0.000 0.296 78 T C -0.358 174.123 174.700 -0.365 0.000 1.117 78 T CA -0.128 61.671 62.100 -0.502 0.000 1.006 78 T CB 2.026 70.645 68.868 -0.416 0.000 1.191 78 T HN 0.563 nan 8.240 nan 0.000 0.508 79 A N 0.907 123.568 122.820 -0.266 0.000 2.469 79 A HA 0.906 5.227 4.320 0.002 0.000 0.299 79 A C -2.102 175.374 177.584 -0.179 0.000 1.098 79 A CA -0.658 51.339 52.037 -0.067 0.000 0.737 79 A CB 1.167 20.323 19.000 0.260 0.000 1.312 79 A HN 0.719 nan 8.150 nan 0.000 0.414 80 Y N -0.172 120.309 120.300 0.302 0.000 2.553 80 Y HA 0.665 5.216 4.550 0.002 0.000 0.347 80 Y C -0.471 175.362 175.900 -0.112 0.000 1.019 80 Y CA -1.064 57.111 58.100 0.125 0.000 1.032 80 Y CB 2.203 40.693 38.460 0.050 0.000 1.284 80 Y HN 0.571 nan 8.280 nan 0.000 0.466 81 L N 3.496 124.633 121.223 -0.143 0.000 2.404 81 L HA 0.488 4.829 4.340 0.002 0.000 0.272 81 L C -1.454 175.273 176.870 -0.237 0.000 0.980 81 L CA -0.379 54.208 54.840 -0.423 0.000 0.836 81 L CB 1.746 43.252 42.059 -0.922 0.000 1.238 81 L HN 0.926 nan 8.230 nan 0.000 0.408 82 Q N 6.366 126.038 119.800 -0.213 0.000 2.394 82 Q HA 0.461 4.802 4.340 0.002 0.000 0.261 82 Q C -1.475 174.349 176.000 -0.293 0.000 1.023 82 Q CA -0.552 55.121 55.803 -0.216 0.000 0.720 82 Q CB 1.469 30.116 28.738 -0.151 0.000 1.241 82 Q HN 0.742 nan 8.270 nan 0.000 0.483 83 I N 3.749 124.100 120.570 -0.364 0.000 2.371 83 I HA 0.284 4.455 4.170 0.002 0.000 0.290 83 I C -0.173 175.697 176.117 -0.412 0.000 1.028 83 I CA -0.600 60.380 61.300 -0.533 0.000 1.345 83 I CB 0.720 38.368 38.000 -0.586 0.000 1.407 83 I HN 0.530 nan 8.210 nan 0.000 0.501 84 N N 3.702 122.150 118.700 -0.419 0.000 2.404 84 N HA 0.150 4.891 4.740 0.002 0.000 0.297 84 N C 0.260 175.624 175.510 -0.244 0.000 1.163 84 N CA -0.610 52.278 53.050 -0.270 0.000 0.864 84 N CB 1.707 40.085 38.487 -0.182 0.000 1.247 84 N HN 0.635 nan 8.380 nan 0.000 0.510 85 S N 0.056 115.659 115.700 -0.161 0.000 3.521 85 S HA -0.198 4.273 4.470 0.002 0.000 0.362 85 S C 0.257 174.776 174.600 -0.135 0.000 1.044 85 S CA -0.085 58.043 58.200 -0.121 0.000 1.091 85 S CB -1.573 61.569 63.200 -0.098 0.000 0.908 85 S HN 0.503 nan 8.310 nan 0.000 0.473 86 L N -0.211 120.914 121.223 -0.164 0.000 2.557 86 L HA 0.021 4.362 4.340 0.002 0.000 0.308 86 L C 0.715 177.535 176.870 -0.083 0.000 1.283 86 L CA 0.980 55.730 54.840 -0.151 0.000 0.847 86 L CB 0.171 42.148 42.059 -0.137 0.000 1.088 86 L HN 0.509 nan 8.230 nan 0.000 0.537 87 K N 0.560 120.927 120.400 -0.055 0.000 2.250 87 K HA 0.324 4.645 4.320 0.002 0.000 0.261 87 K C 0.301 176.913 176.600 0.021 0.000 1.047 87 K CA -0.615 55.666 56.287 -0.010 0.000 0.884 87 K CB 0.720 33.222 32.500 0.004 0.000 1.476 87 K HN 0.329 nan 8.250 nan 0.000 0.445 88 N N 0.520 119.244 118.700 0.040 0.000 2.415 88 N HA -0.031 4.710 4.740 0.002 0.000 0.176 88 N C 0.024 175.584 175.510 0.084 0.000 1.042 88 N CA 0.612 53.698 53.050 0.060 0.000 0.902 88 N CB 0.345 38.865 38.487 0.056 0.000 0.986 88 N HN 0.404 nan 8.380 nan 0.000 0.447 89 E N 0.470 120.726 120.200 0.093 0.000 2.511 89 E HA -0.006 4.345 4.350 0.002 0.000 0.196 89 E C 0.378 177.069 176.600 0.152 0.000 1.066 89 E CA 0.495 56.965 56.400 0.117 0.000 0.871 89 E CB 0.157 29.931 29.700 0.123 0.000 0.863 89 E HN 0.278 nan 8.360 nan 0.000 0.520 90 D N -0.413 120.074 120.400 0.144 0.000 2.369 90 D HA 0.005 4.646 4.640 0.002 0.000 0.211 90 D C -0.091 176.342 176.300 0.222 0.000 1.077 90 D CA 0.258 54.376 54.000 0.196 0.000 0.842 90 D CB 0.517 41.397 40.800 0.133 0.000 0.947 90 D HN -0.032 nan 8.370 nan 0.000 0.509 91 T N 1.911 116.561 114.554 0.161 0.000 2.840 91 T HA 0.418 4.769 4.350 0.002 0.000 0.276 91 T C 0.139 174.943 174.700 0.174 0.000 0.912 91 T CA -0.057 62.135 62.100 0.152 0.000 1.116 91 T CB 0.378 69.314 68.868 0.114 0.000 0.895 91 T HN 0.100 nan 8.240 nan 0.000 0.570 92 A N 3.406 126.382 122.820 0.261 0.000 2.535 92 A HA 0.862 5.183 4.320 0.002 0.000 0.296 92 A C -0.220 177.515 177.584 0.251 0.000 1.248 92 A CA -0.890 51.265 52.037 0.197 0.000 0.686 92 A CB 1.151 20.209 19.000 0.097 0.000 1.315 92 A HN 0.481 nan 8.150 nan 0.000 0.460 93 T N 0.404 115.023 114.554 0.109 0.000 2.895 93 T HA 0.614 4.965 4.350 0.002 0.000 0.283 93 T C -1.411 173.319 174.700 0.050 0.000 1.014 93 T CA 0.190 62.350 62.100 0.099 0.000 1.037 93 T CB 0.635 69.446 68.868 -0.095 0.000 1.006 93 T HN 0.345 nan 8.240 nan 0.000 0.468 94 Y N 1.324 121.548 120.300 -0.127 0.000 2.328 94 Y HA 0.590 5.140 4.550 0.002 0.000 0.337 94 Y C -0.448 175.475 175.900 0.038 0.000 0.966 94 Y CA -1.089 57.029 58.100 0.029 0.000 1.136 94 Y CB 0.933 39.481 38.460 0.147 0.000 1.170 94 Y HN 0.523 nan 8.280 nan 0.000 0.470 95 F N 1.959 122.156 119.950 0.411 0.000 2.575 95 F HA 0.699 5.227 4.527 0.002 0.000 0.330 95 F C -0.182 175.671 175.800 0.089 0.000 1.056 95 F CA -1.290 56.874 58.000 0.273 0.000 0.964 95 F CB 1.513 40.706 39.000 0.323 0.000 1.258 95 F HN 0.476 nan 8.300 nan 0.000 0.484 96 c N 0.762 119.334 118.600 -0.047 0.000 2.482 96 c HA 0.976 5.547 4.570 0.002 0.000 0.317 96 c C -0.632 173.183 174.090 -0.458 0.000 1.197 96 c CA -0.807 55.134 56.329 -0.648 0.000 1.432 96 c CB 0.266 42.087 42.510 -1.149 0.000 2.062 96 c HN 1.097 nan 8.230 nan 0.000 0.471 97 A N 3.684 126.088 122.820 -0.694 0.000 2.386 97 A HA 0.848 5.169 4.320 0.002 0.000 0.311 97 A C -0.329 176.984 177.584 -0.451 0.000 1.068 97 A CA -0.669 50.950 52.037 -0.697 0.000 0.743 97 A CB 1.031 19.237 19.000 -1.323 0.000 1.258 97 A HN 1.084 nan 8.150 nan 0.000 0.429 98 R N 1.013 121.331 120.500 -0.302 0.000 2.543 98 R HA 0.331 4.672 4.340 0.002 0.000 0.277 98 R C -1.472 174.712 176.300 -0.193 0.000 1.074 98 R CA 0.056 56.004 56.100 -0.254 0.000 1.076 98 R CB 0.278 30.316 30.300 -0.437 0.000 0.993 98 R HN 0.603 nan 8.270 nan 0.000 0.459 99 F N 6.533 126.293 119.950 -0.317 0.000 2.359 99 F HA 0.289 4.817 4.527 0.001 0.000 0.370 99 F C -0.500 175.110 175.800 -0.316 0.000 1.077 99 F CA -0.713 57.091 58.000 -0.327 0.000 1.136 99 F CB 0.528 39.252 39.000 -0.460 0.000 1.387 99 F HN 0.426 nan 8.300 nan 0.000 0.468 100 L N 4.171 125.011 121.223 -0.639 0.000 2.476 100 L HA 0.022 4.363 4.340 0.002 0.000 0.264 100 L C 1.236 177.766 176.870 -0.567 0.000 1.224 100 L CA -0.279 54.209 54.840 -0.587 0.000 0.821 100 L CB 0.790 42.385 42.059 -0.774 0.000 1.101 100 L HN 0.719 nan 8.230 nan 0.000 0.488 101 L N 1.770 122.858 121.223 -0.225 0.000 2.261 101 L HA -0.146 4.195 4.340 0.002 0.000 0.216 101 L C 2.246 178.951 176.870 -0.275 0.000 1.114 101 L CA 1.833 56.568 54.840 -0.175 0.000 0.777 101 L CB -0.526 41.502 42.059 -0.052 0.000 0.910 101 L HN 0.581 nan 8.230 nan 0.000 0.440 102 R N -1.058 119.197 120.500 -0.409 0.000 2.320 102 R HA 0.095 4.436 4.340 0.002 0.000 0.211 102 R C 0.167 176.285 176.300 -0.304 0.000 0.931 102 R CA 0.116 56.047 56.100 -0.282 0.000 1.071 102 R CB 0.203 30.379 30.300 -0.207 0.000 1.025 102 R HN 0.224 nan 8.270 nan 0.000 0.495 103 Q N -3.156 116.335 119.800 -0.515 0.000 2.419 103 Q HA -0.131 4.210 4.340 0.002 0.000 0.183 103 Q C -0.860 174.813 176.000 -0.545 0.000 0.603 103 Q CA 1.226 56.761 55.803 -0.446 0.000 1.355 103 Q CB -2.398 26.230 28.738 -0.185 0.000 0.989 103 Q HN 0.605 nan 8.270 nan 0.000 1.043 104 Y N -2.991 116.736 120.300 -0.955 0.000 2.974 104 Y HA 0.848 5.399 4.550 0.002 0.000 0.310 104 Y C -0.947 174.404 175.900 -0.915 0.000 1.551 104 Y CA -1.907 55.655 58.100 -0.896 0.000 1.084 104 Y CB 0.581 38.759 38.460 -0.470 0.000 1.446 104 Y HN -0.209 nan 8.280 nan 0.000 0.472 105 F N 1.708 121.704 119.950 0.076 0.000 2.403 105 F HA 0.324 4.852 4.527 0.002 0.000 0.355 105 F C 0.085 175.943 175.800 0.097 0.000 1.119 105 F CA -1.646 56.262 58.000 -0.153 0.000 1.007 105 F CB 1.309 40.033 39.000 -0.461 0.000 1.194 105 F HN 0.608 nan 8.300 nan 0.000 0.443 106 D N 0.671 121.147 120.400 0.126 0.000 2.346 106 D HA 0.100 4.741 4.640 0.002 0.000 0.206 106 D C 0.191 176.531 176.300 0.066 0.000 1.001 106 D CA 0.436 54.514 54.000 0.131 0.000 0.871 106 D CB 0.612 41.414 40.800 0.004 0.000 0.943 106 D HN 0.252 nan 8.370 nan 0.000 0.518 107 V N -0.817 119.094 119.914 -0.005 0.000 3.012 107 V HA 0.624 4.745 4.120 0.002 0.000 0.307 107 V C -1.929 174.176 176.094 0.019 0.000 1.166 107 V CA -0.847 61.490 62.300 0.061 0.000 0.974 107 V CB 2.075 33.894 31.823 -0.006 0.000 1.040 107 V HN 0.055 nan 8.190 nan 0.000 0.428 108 W N 2.693 123.982 121.300 -0.018 0.000 3.164 108 W HA 0.878 5.540 4.660 0.002 0.000 0.325 108 W C 0.403 176.934 176.519 0.020 0.000 1.228 108 W CA -0.334 56.990 57.345 -0.035 0.000 1.024 108 W CB 1.675 31.108 29.460 -0.045 0.000 1.534 108 W HN 0.871 nan 8.180 nan 0.000 0.614 109 G N -0.317 108.679 108.800 0.328 0.000 2.513 109 G HA2 0.500 4.461 3.960 0.002 0.000 0.317 109 G HA3 0.500 4.461 3.960 0.002 0.000 0.317 109 G C 0.362 175.436 174.900 0.289 0.000 1.277 109 G CA -0.210 45.036 45.100 0.244 0.000 0.955 109 G HN 0.800 nan 8.290 nan 0.000 0.484 110 A N 0.919 123.853 122.820 0.189 0.000 2.225 110 A HA 0.327 4.648 4.320 0.002 0.000 0.222 110 A C 1.928 179.589 177.584 0.128 0.000 1.170 110 A CA 2.180 54.316 52.037 0.165 0.000 0.672 110 A CB -0.974 18.083 19.000 0.095 0.000 0.802 110 A HN 2.737 nan 8.150 nan 0.000 0.481 111 G N -3.302 105.564 108.800 0.109 0.000 2.725 111 G HA2 0.100 4.061 3.960 0.002 0.000 0.220 111 G HA3 0.100 4.061 3.960 0.002 0.000 0.220 111 G C -0.285 174.598 174.900 -0.029 0.000 1.357 111 G CA -0.213 44.823 45.100 -0.107 0.000 0.866 111 G HN 1.149 nan 8.290 nan 0.000 0.548 112 T N 0.357 114.891 114.554 -0.034 0.000 3.237 112 T HA 0.579 4.930 4.350 0.002 0.000 0.319 112 T C 0.146 174.860 174.700 0.024 0.000 1.037 112 T CA 0.291 62.400 62.100 0.015 0.000 1.048 112 T CB 1.403 70.298 68.868 0.045 0.000 1.081 112 T HN 1.459 nan 8.240 nan 0.000 0.455 113 T N 0.373 114.935 114.554 0.014 0.000 3.364 113 T HA 0.387 4.738 4.350 0.002 0.000 0.323 113 T C 0.514 175.240 174.700 0.043 0.000 1.323 113 T CA -0.661 61.464 62.100 0.041 0.000 1.073 113 T CB 0.013 68.888 68.868 0.012 0.000 1.150 113 T HN 0.497 nan 8.240 nan 0.000 0.727 114 V N 4.099 124.038 119.914 0.041 0.000 2.439 114 V HA 0.513 4.634 4.120 0.002 0.000 0.271 114 V C 0.391 176.516 176.094 0.052 0.000 1.040 114 V CA 0.039 62.341 62.300 0.003 0.000 1.002 114 V CB 0.281 32.025 31.823 -0.132 0.000 1.000 114 V HN 0.990 nan 8.190 nan 0.000 0.477 115 T N 4.979 119.561 114.554 0.046 0.000 2.895 115 T HA 0.684 5.035 4.350 0.002 0.000 0.283 115 T C -0.688 174.052 174.700 0.067 0.000 1.014 115 T CA -0.619 61.521 62.100 0.067 0.000 1.037 115 T CB 1.628 70.535 68.868 0.065 0.000 1.006 115 T HN 0.652 nan 8.240 nan 0.000 0.468 116 V N 3.216 123.176 119.914 0.078 0.000 2.495 116 V HA 0.832 4.953 4.120 0.002 0.000 0.298 116 V C 0.132 176.288 176.094 0.103 0.000 1.031 116 V CA -0.321 62.022 62.300 0.070 0.000 0.871 116 V CB 1.448 33.298 31.823 0.044 0.000 0.988 116 V HN 1.207 nan 8.190 nan 0.000 0.432 117 S N 2.235 117.999 115.700 0.107 0.000 2.656 117 S HA 0.383 4.854 4.470 0.002 0.000 0.265 117 S C 0.724 175.356 174.600 0.054 0.000 1.132 117 S CA 0.259 58.527 58.200 0.114 0.000 0.819 117 S CB 1.561 64.915 63.200 0.257 0.000 1.119 117 S HN 0.820 nan 8.310 nan 0.000 0.476 118 S N 1.222 116.924 115.700 0.003 0.000 2.460 118 S HA 0.498 4.969 4.470 0.002 0.000 0.226 118 S C 1.125 175.664 174.600 -0.103 0.000 1.057 118 S CA 0.463 58.636 58.200 -0.045 0.000 0.948 118 S CB -0.926 62.248 63.200 -0.044 0.000 0.822 118 S HN 1.338 nan 8.310 nan 0.000 0.512 119 A N 3.319 126.019 122.820 -0.201 0.000 2.615 119 A HA 0.195 4.516 4.320 0.002 0.000 0.230 119 A C 0.540 177.902 177.584 -0.370 0.000 1.062 119 A CA -0.046 51.743 52.037 -0.412 0.000 0.758 119 A CB -0.210 18.278 19.000 -0.853 0.000 0.995 119 A HN 0.651 nan 8.150 nan 0.000 0.511 120 K N 0.630 120.852 120.400 -0.295 0.000 2.202 120 K HA 0.394 4.715 4.320 0.002 0.000 0.264 120 K C -0.706 175.823 176.600 -0.118 0.000 1.010 120 K CA -0.199 55.993 56.287 -0.157 0.000 0.940 120 K CB 0.217 32.653 32.500 -0.106 0.000 0.983 120 K HN 0.432 nan 8.250 nan 0.000 0.475 121 T N 2.141 116.697 114.554 0.004 0.000 2.992 121 T HA 0.060 4.411 4.350 0.002 0.000 0.299 121 T C -0.026 174.751 174.700 0.127 0.000 1.027 121 T CA -0.579 61.601 62.100 0.134 0.000 1.001 121 T CB -0.285 68.634 68.868 0.086 0.000 1.005 121 T HN 0.702 nan 8.240 nan 0.000 0.599 122 T N 2.210 116.888 114.554 0.206 0.000 2.837 122 T HA 0.526 4.877 4.350 0.002 0.000 0.285 122 T C -2.645 172.238 174.700 0.305 0.000 0.984 122 T CA -2.424 59.787 62.100 0.184 0.000 1.049 122 T CB 1.346 70.294 68.868 0.133 0.000 0.947 122 T HN 0.137 nan 8.240 nan 0.000 0.472 123 P HA 0.328 nan 4.420 nan 0.000 0.274 123 P C -2.543 174.872 177.300 0.193 0.000 1.246 123 P CA -1.575 61.695 63.100 0.282 0.000 0.795 123 P CB -0.149 31.626 31.700 0.126 0.000 1.006 124 P HA 0.107 nan 4.420 nan 0.000 0.276 124 P C -0.428 176.807 177.300 -0.108 0.000 1.261 124 P CA -0.281 62.779 63.100 -0.066 0.000 0.800 124 P CB 0.669 32.230 31.700 -0.231 0.000 1.066 125 S N 0.504 116.065 115.700 -0.232 0.000 2.359 125 S HA 0.212 4.683 4.470 0.002 0.000 0.148 125 S C -0.503 173.647 174.600 -0.751 0.000 1.610 125 S CA -0.609 57.372 58.200 -0.365 0.000 1.274 125 S CB -0.844 62.188 63.200 -0.279 0.000 1.380 125 S HN 0.163 nan 8.310 nan 0.000 0.380 126 V N 4.680 124.308 119.914 -0.476 0.000 2.555 126 V HA 0.043 4.164 4.120 0.002 0.000 0.299 126 V C -0.411 175.477 176.094 -0.343 0.000 1.012 126 V CA 0.763 62.809 62.300 -0.424 0.000 1.180 126 V CB -1.002 30.690 31.823 -0.220 0.000 0.887 126 V HN 0.625 nan 8.190 nan 0.000 0.476 127 Y N 6.693 126.985 120.300 -0.012 0.000 2.457 127 Y HA 0.585 5.136 4.550 0.002 0.000 0.333 127 Y C -1.776 174.128 175.900 0.006 0.000 1.119 127 Y CA -3.156 54.946 58.100 0.003 0.000 1.143 127 Y CB 1.304 39.769 38.460 0.008 0.000 1.230 127 Y HN 0.406 nan 8.280 nan 0.000 0.469 128 P HA 0.379 nan 4.420 nan 0.000 0.284 128 P C -1.189 176.191 177.300 0.132 0.000 1.258 128 P CA -0.376 62.811 63.100 0.145 0.000 0.824 128 P CB 1.734 33.520 31.700 0.143 0.000 1.038 129 L N 1.608 122.912 121.223 0.135 0.000 2.401 129 L HA 0.636 4.977 4.340 0.002 0.000 0.263 129 L C -0.090 176.814 176.870 0.058 0.000 1.004 129 L CA -0.486 54.409 54.840 0.091 0.000 0.881 129 L CB 1.357 43.463 42.059 0.079 0.000 1.219 129 L HN 0.417 nan 8.230 nan 0.000 0.441 130 A N 4.525 127.391 122.820 0.076 0.000 2.386 130 A HA 0.932 5.253 4.320 0.002 0.000 0.311 130 A C -2.558 175.064 177.584 0.063 0.000 1.068 130 A CA -1.449 50.634 52.037 0.077 0.000 0.743 130 A CB 1.292 20.476 19.000 0.307 0.000 1.258 130 A HN 0.376 nan 8.150 nan 0.000 0.429 131 P HA 0.146 nan 4.420 nan 0.000 0.267 131 P C 0.676 178.031 177.300 0.093 0.000 1.201 131 P CA 0.486 63.610 63.100 0.041 0.000 0.775 131 P CB 0.513 32.226 31.700 0.022 0.000 0.854 132 G N 1.013 109.850 108.800 0.061 0.000 2.529 132 G HA2 0.195 4.156 3.960 0.002 0.000 0.277 132 G HA3 0.195 4.156 3.960 0.002 0.000 0.277 132 G C 0.729 175.675 174.900 0.077 0.000 1.383 132 G CA -0.027 45.110 45.100 0.062 0.000 1.050 132 G HN 0.579 nan 8.290 nan 0.000 0.526 133 S N -2.032 113.702 115.700 0.057 0.000 2.602 133 S HA 0.502 4.973 4.470 0.002 0.000 0.240 133 S C 0.890 175.511 174.600 0.036 0.000 0.992 133 S CA 0.426 58.656 58.200 0.050 0.000 0.971 133 S CB 0.972 64.195 63.200 0.039 0.000 0.855 133 S HN 1.109 nan 8.310 nan 0.000 0.481 134 A N 0.191 123.032 122.820 0.035 0.000 2.628 134 A HA 0.852 5.173 4.320 0.002 0.000 0.267 134 A C 1.103 178.703 177.584 0.027 0.000 1.159 134 A CA 0.219 52.273 52.037 0.027 0.000 0.972 134 A CB -0.184 18.828 19.000 0.020 0.000 1.211 134 A HN 0.578 nan 8.150 nan 0.000 0.576 135 A N 0.266 123.107 122.820 0.035 0.000 2.662 135 A HA 0.554 4.875 4.320 0.002 0.000 0.234 135 A C 0.246 177.847 177.584 0.029 0.000 1.851 135 A CA 0.262 52.317 52.037 0.030 0.000 0.877 135 A CB -0.054 18.966 19.000 0.034 0.000 1.697 135 A HN 0.459 nan 8.150 nan 0.000 0.700 136 Q N -1.602 118.214 119.800 0.027 0.000 2.304 136 Q HA 0.461 4.802 4.340 0.002 0.000 0.270 136 Q C -1.256 174.761 176.000 0.028 0.000 1.035 136 Q CA -0.217 55.601 55.803 0.024 0.000 0.781 136 Q CB 1.999 30.745 28.738 0.014 0.000 1.261 136 Q HN 0.512 nan 8.270 nan 0.000 0.444 137 T N 1.069 115.643 114.554 0.034 0.000 3.240 137 T HA -0.003 4.348 4.350 0.002 0.000 0.248 137 T C 1.223 175.941 174.700 0.029 0.000 0.929 137 T CA -0.341 61.786 62.100 0.045 0.000 0.939 137 T CB -0.355 68.545 68.868 0.052 0.000 1.114 137 T HN 0.631 nan 8.240 nan 0.000 0.558 138 N N 2.224 120.935 118.700 0.019 0.000 2.020 138 N HA -0.195 4.546 4.740 0.002 0.000 0.199 138 N C 1.006 176.521 175.510 0.009 0.000 1.059 138 N CA 2.170 55.226 53.050 0.010 0.000 0.877 138 N CB -0.403 38.086 38.487 0.003 0.000 1.078 138 N HN 0.401 nan 8.380 nan 0.000 0.452 139 S N -0.632 115.071 115.700 0.005 0.000 4.848 139 S HA 0.355 4.826 4.470 0.002 0.000 0.151 139 S C 0.223 174.821 174.600 -0.002 0.000 1.055 139 S CA -0.455 57.746 58.200 0.001 0.000 1.208 139 S CB 0.425 63.622 63.200 -0.005 0.000 2.035 139 S HN 0.290 nan 8.310 nan 0.000 0.792 140 M N 2.829 122.418 119.600 -0.018 0.000 2.264 140 M HA 0.691 5.172 4.480 0.002 0.000 0.352 140 M C -0.748 175.520 176.300 -0.054 0.000 1.173 140 M CA -0.592 54.686 55.300 -0.036 0.000 1.075 140 M CB 1.808 34.379 32.600 -0.049 0.000 1.621 140 M HN 0.251 nan 8.290 nan 0.000 0.457 141 V N 2.339 122.206 119.914 -0.079 0.000 2.435 141 V HA 0.453 4.574 4.120 0.002 0.000 0.290 141 V C -0.439 175.532 176.094 -0.204 0.000 1.030 141 V CA -0.099 62.128 62.300 -0.121 0.000 0.881 141 V CB 1.906 33.665 31.823 -0.106 0.000 0.983 141 V HN 0.912 nan 8.190 nan 0.000 0.445 142 T N 8.921 123.363 114.554 -0.186 0.000 2.727 142 T HA 0.475 4.826 4.350 0.002 0.000 0.298 142 T C 0.173 174.718 174.700 -0.258 0.000 0.942 142 T CA 0.025 62.001 62.100 -0.207 0.000 0.997 142 T CB 0.226 69.013 68.868 -0.135 0.000 0.917 142 T HN 0.578 nan 8.240 nan 0.000 0.487 143 L N 2.214 123.230 121.223 -0.345 0.000 2.770 143 L HA 0.899 5.240 4.340 0.002 0.000 0.229 143 L C 1.109 177.910 176.870 -0.115 0.000 1.173 143 L CA -0.709 53.928 54.840 -0.337 0.000 0.871 143 L CB 0.586 42.332 42.059 -0.523 0.000 1.682 143 L HN 0.753 nan 8.230 nan 0.000 0.523 144 G N -1.816 107.026 108.800 0.071 0.000 2.441 144 G HA2 0.457 4.418 3.960 0.002 0.000 0.294 144 G HA3 0.457 4.418 3.960 0.002 0.000 0.294 144 G C -2.191 172.917 174.900 0.347 0.000 1.393 144 G CA -0.272 44.970 45.100 0.238 0.000 0.796 144 G HN 0.731 nan 8.290 nan 0.000 0.494 145 c N -1.394 117.351 118.600 0.241 0.000 3.336 145 c HA 0.942 5.513 4.570 0.002 0.000 0.352 145 c C -1.803 172.312 174.090 0.042 0.000 1.567 145 c CA -0.487 55.890 56.329 0.081 0.000 1.328 145 c CB 1.319 43.745 42.510 -0.140 0.000 1.922 145 c HN 1.585 nan 8.230 nan 0.000 0.439 146 L N 2.150 123.374 121.223 0.001 0.000 2.740 146 L HA 0.463 4.804 4.340 0.002 0.000 0.250 146 L C -1.161 175.685 176.870 -0.040 0.000 0.997 146 L CA -0.035 54.809 54.840 0.007 0.000 0.968 146 L CB 0.943 43.050 42.059 0.080 0.000 1.248 146 L HN 0.426 nan 8.230 nan 0.000 0.476 147 V N 3.384 123.257 119.914 -0.069 0.000 2.364 147 V HA 0.233 4.354 4.120 0.002 0.000 0.252 147 V C 0.622 176.713 176.094 -0.005 0.000 1.075 147 V CA -0.200 62.031 62.300 -0.116 0.000 1.033 147 V CB 0.135 31.852 31.823 -0.178 0.000 1.116 147 V HN 0.689 nan 8.190 nan 0.000 0.488 148 K N 4.519 124.880 120.400 -0.066 0.000 2.258 148 K HA 0.573 4.894 4.320 0.002 0.000 0.284 148 K C 0.610 177.253 176.600 0.071 0.000 1.051 148 K CA 0.655 56.962 56.287 0.033 0.000 0.923 148 K CB 0.807 33.360 32.500 0.087 0.000 1.046 148 K HN 0.942 nan 8.250 nan 0.000 0.474 149 G N 3.807 112.688 108.800 0.135 0.000 3.325 149 G HA2 -0.129 3.832 3.960 0.002 0.000 0.420 149 G HA3 -0.129 3.832 3.960 0.002 0.000 0.420 149 G C -0.801 174.228 174.900 0.216 0.000 0.488 149 G CA 0.814 45.991 45.100 0.128 0.000 1.199 149 G HN 1.009 nan 8.290 nan 0.000 0.558 150 Y N -1.151 119.189 120.300 0.067 0.000 3.043 150 Y HA 0.720 5.271 4.550 0.002 0.000 0.396 150 Y C -1.079 174.963 175.900 0.238 0.000 1.332 150 Y CA -1.777 56.399 58.100 0.127 0.000 1.117 150 Y CB 0.202 38.630 38.460 -0.053 0.000 2.526 150 Y HN 1.757 nan 8.280 nan 0.000 0.386 151 F N 2.078 122.271 119.950 0.405 0.000 2.669 151 F HA 0.515 5.043 4.527 0.002 0.000 0.300 151 F C -3.225 172.812 175.800 0.395 0.000 0.937 151 F CA -1.021 57.140 58.000 0.269 0.000 1.096 151 F CB 1.419 40.456 39.000 0.063 0.000 1.384 151 F HN 0.501 nan 8.300 nan 0.000 0.670 152 P HA 0.358 nan 4.420 nan 0.000 0.346 152 P C -0.979 176.501 177.300 0.301 0.000 1.263 152 P CA -0.187 62.940 63.100 0.045 0.000 0.777 152 P CB 1.696 33.385 31.700 -0.017 0.000 1.541 153 E N 0.049 120.290 120.200 0.068 0.000 2.318 153 E HA 0.384 4.735 4.350 0.002 0.000 0.265 153 E C -1.835 174.796 176.600 0.052 0.000 1.069 153 E CA -1.253 55.138 56.400 -0.015 0.000 0.893 153 E CB 0.595 30.102 29.700 -0.321 0.000 1.076 153 E HN 0.408 nan 8.360 nan 0.000 0.414 154 P HA 0.382 nan 4.420 nan 0.000 0.295 154 P C -1.192 176.100 177.300 -0.014 0.000 1.303 154 P CA -0.669 62.430 63.100 -0.001 0.000 0.907 154 P CB 1.484 33.172 31.700 -0.021 0.000 1.322 155 V N -3.133 116.731 119.914 -0.083 0.000 2.488 155 V HA 0.507 4.628 4.120 0.002 0.000 0.293 155 V C -0.023 176.006 176.094 -0.107 0.000 1.027 155 V CA -0.616 61.586 62.300 -0.164 0.000 0.862 155 V CB 0.379 31.977 31.823 -0.374 0.000 1.008 155 V HN 0.690 nan 8.190 nan 0.000 0.428 156 T N 1.395 115.900 114.554 -0.082 0.000 2.776 156 T HA 0.526 4.877 4.350 0.002 0.000 0.292 156 T C -0.110 174.532 174.700 -0.097 0.000 0.921 156 T CA -0.334 61.728 62.100 -0.064 0.000 1.038 156 T CB 0.695 69.544 68.868 -0.033 0.000 0.910 156 T HN 0.726 nan 8.240 nan 0.000 0.536 157 V N 5.625 125.480 119.914 -0.099 0.000 2.304 157 V HA 0.373 4.494 4.120 0.002 0.000 0.262 157 V C 1.140 177.153 176.094 -0.136 0.000 1.061 157 V CA -0.410 61.792 62.300 -0.163 0.000 0.872 157 V CB 0.255 31.987 31.823 -0.152 0.000 1.077 157 V HN 1.145 nan 8.190 nan 0.000 0.480 158 T N 2.676 117.148 114.554 -0.136 0.000 2.888 158 T HA 0.580 4.931 4.350 0.002 0.000 0.283 158 T C -1.027 173.630 174.700 -0.073 0.000 1.013 158 T CA -0.508 61.578 62.100 -0.022 0.000 0.938 158 T CB 1.407 70.284 68.868 0.016 0.000 1.298 158 T HN 0.485 nan 8.240 nan 0.000 0.580 159 W N 0.643 121.952 121.300 0.016 0.000 2.934 159 W HA 0.455 5.116 4.660 0.002 0.000 0.333 159 W C -0.422 176.112 176.519 0.025 0.000 1.035 159 W CA -0.601 56.757 57.345 0.022 0.000 1.256 159 W CB 0.756 30.230 29.460 0.024 0.000 1.306 159 W HN 0.930 nan 8.180 nan 0.000 0.430 160 N N 2.191 121.083 118.700 0.321 0.000 2.726 160 N HA -0.228 4.514 4.740 0.002 0.000 0.253 160 N C 0.385 175.978 175.510 0.137 0.000 1.059 160 N CA 1.622 54.801 53.050 0.214 0.000 0.701 160 N CB -1.154 37.460 38.487 0.211 0.000 0.899 160 N HN 0.482 nan 8.380 nan 0.000 0.548 161 S N -2.415 113.344 115.700 0.100 0.000 3.270 161 S HA -0.192 4.279 4.470 0.002 0.000 0.293 161 S C 1.377 176.019 174.600 0.069 0.000 1.278 161 S CA 1.821 60.061 58.200 0.067 0.000 1.038 161 S CB -1.593 61.641 63.200 0.056 0.000 1.218 161 S HN 1.849 nan 8.310 nan 0.000 0.659 162 G N -0.957 107.900 108.800 0.095 0.000 2.159 162 G HA2 -0.297 3.664 3.960 0.002 0.000 0.227 162 G HA3 -0.297 3.664 3.960 0.002 0.000 0.227 162 G C 0.719 175.666 174.900 0.079 0.000 0.986 162 G CA 0.793 45.944 45.100 0.084 0.000 0.651 162 G HN 0.727 nan 8.290 nan 0.000 0.523 163 S N -0.159 115.594 115.700 0.088 0.000 2.317 163 S HA 0.240 4.711 4.470 0.002 0.000 0.212 163 S C 1.215 175.850 174.600 0.058 0.000 1.030 163 S CA 0.440 58.680 58.200 0.067 0.000 0.970 163 S CB -0.161 63.077 63.200 0.063 0.000 0.928 163 S HN 0.436 nan 8.310 nan 0.000 0.451 164 L N 2.635 123.898 121.223 0.067 0.000 2.638 164 L HA 0.111 4.452 4.340 0.002 0.000 0.273 164 L C 0.711 177.594 176.870 0.022 0.000 1.147 164 L CA -0.347 54.501 54.840 0.013 0.000 0.941 164 L CB 0.127 42.150 42.059 -0.059 0.000 1.251 164 L HN 0.241 nan 8.230 nan 0.000 0.479 165 S N 1.110 116.816 115.700 0.010 0.000 2.860 165 S HA -0.011 4.460 4.470 0.002 0.000 0.181 165 S C 0.725 175.325 174.600 -0.000 0.000 0.763 165 S CA -0.211 58.000 58.200 0.018 0.000 0.829 165 S CB 0.265 63.476 63.200 0.018 0.000 0.793 165 S HN 0.649 nan 8.310 nan 0.000 0.614 166 S N 0.552 116.248 115.700 -0.007 0.000 2.563 166 S HA 0.376 4.847 4.470 0.002 0.000 0.294 166 S C 0.938 175.529 174.600 -0.015 0.000 1.279 166 S CA 0.981 59.175 58.200 -0.010 0.000 1.069 166 S CB -0.071 63.123 63.200 -0.010 0.000 0.828 166 S HN 1.065 nan 8.310 nan 0.000 0.497 167 G N 2.625 111.431 108.800 0.010 0.000 2.159 167 G HA2 -0.140 3.821 3.960 0.002 0.000 0.170 167 G HA3 -0.140 3.821 3.960 0.002 0.000 0.170 167 G C -0.289 174.637 174.900 0.044 0.000 1.007 167 G CA -0.142 44.966 45.100 0.013 0.000 0.672 167 G HN 1.053 nan 8.290 nan 0.000 0.507 168 V N -0.012 119.958 119.914 0.094 0.000 2.815 168 V HA 0.850 4.971 4.120 0.002 0.000 0.314 168 V C -0.392 175.865 176.094 0.273 0.000 1.064 168 V CA -1.123 61.266 62.300 0.148 0.000 0.952 168 V CB 1.933 33.807 31.823 0.085 0.000 1.020 168 V HN 0.309 nan 8.190 nan 0.000 0.439 169 H N 0.342 119.464 119.070 0.086 0.000 3.078 169 H HA 0.508 5.065 4.556 0.002 0.000 0.319 169 H C -0.521 174.971 175.328 0.273 0.000 0.995 169 H CA -0.350 55.731 56.048 0.055 0.000 1.417 169 H CB 1.648 31.368 29.762 -0.070 0.000 1.598 169 H HN 0.608 nan 8.280 nan 0.000 0.515 170 T N 5.207 119.922 114.554 0.268 0.000 3.042 170 T HA 0.227 4.578 4.350 0.002 0.000 0.356 170 T C -0.163 174.734 174.700 0.327 0.000 1.233 170 T CA -0.639 61.663 62.100 0.337 0.000 1.038 170 T CB -0.613 68.367 68.868 0.188 0.000 1.089 170 T HN 0.193 nan 8.240 nan 0.000 0.531 171 F N 3.571 123.566 119.950 0.076 0.000 2.563 171 F HA 0.285 4.813 4.527 0.002 0.000 0.363 171 F C -1.483 174.337 175.800 0.032 0.000 1.123 171 F CA -2.537 55.497 58.000 0.055 0.000 1.307 171 F CB -0.575 38.463 39.000 0.063 0.000 1.115 171 F HN 0.306 nan 8.300 nan 0.000 0.592 172 P HA 0.195 nan 4.420 nan 0.000 0.272 172 P C -0.586 176.774 177.300 0.100 0.000 1.254 172 P CA -0.377 62.783 63.100 0.099 0.000 0.795 172 P CB 0.373 32.103 31.700 0.050 0.000 1.022 173 A N 0.130 122.963 122.820 0.021 0.000 2.310 173 A HA 0.452 4.773 4.320 0.002 0.000 0.260 173 A C -0.188 177.438 177.584 0.070 0.000 1.112 173 A CA -0.013 52.035 52.037 0.019 0.000 0.804 173 A CB -0.089 18.815 19.000 -0.161 0.000 1.081 173 A HN 0.329 nan 8.150 nan 0.000 0.499 174 V N -0.653 119.343 119.914 0.136 0.000 3.102 174 V HA 0.604 4.725 4.120 0.002 0.000 0.312 174 V C -1.188 175.027 176.094 0.202 0.000 1.135 174 V CA -0.522 61.862 62.300 0.139 0.000 1.022 174 V CB 1.893 33.765 31.823 0.082 0.000 1.056 174 V HN 0.848 nan 8.190 nan 0.000 0.436 175 L N 2.922 124.204 121.223 0.098 0.000 2.457 175 L HA 0.757 5.098 4.340 0.002 0.000 0.266 175 L C -0.872 175.961 176.870 -0.063 0.000 0.979 175 L CA 0.104 54.894 54.840 -0.082 0.000 0.857 175 L CB 1.531 43.515 42.059 -0.125 0.000 1.213 175 L HN 0.763 nan 8.230 nan 0.000 0.418 176 Q N 1.984 121.739 119.800 -0.074 0.000 2.389 176 Q HA 0.516 4.857 4.340 0.002 0.000 0.277 176 Q C 0.266 176.239 176.000 -0.046 0.000 1.082 176 Q CA 0.321 56.101 55.803 -0.038 0.000 0.810 176 Q CB 2.203 30.934 28.738 -0.013 0.000 1.374 176 Q HN 0.670 nan 8.270 nan 0.000 0.422 177 S N 3.077 118.758 115.700 -0.032 0.000 3.462 177 S HA -0.284 4.187 4.470 0.002 0.000 0.370 177 S C -0.150 174.422 174.600 -0.046 0.000 1.028 177 S CA 1.663 59.844 58.200 -0.032 0.000 1.119 177 S CB -1.589 61.599 63.200 -0.021 0.000 0.906 177 S HN 1.023 nan 8.310 nan 0.000 0.471 178 D N -0.944 119.422 120.400 -0.057 0.000 2.723 178 D HA -0.178 4.463 4.640 0.002 0.000 0.236 178 D C -0.545 175.754 176.300 -0.003 0.000 1.138 178 D CA 1.518 55.489 54.000 -0.049 0.000 0.676 178 D CB -0.922 39.835 40.800 -0.071 0.000 1.069 178 D HN 0.695 nan 8.370 nan 0.000 0.430 179 L N 1.221 122.390 121.223 -0.091 0.000 2.680 179 L HA 0.257 4.598 4.340 0.002 0.000 0.260 179 L C -0.388 176.342 176.870 -0.233 0.000 0.975 179 L CA -1.058 53.731 54.840 -0.085 0.000 0.920 179 L CB 0.811 42.865 42.059 -0.007 0.000 1.234 179 L HN -0.075 nan 8.230 nan 0.000 0.429 180 Y N 1.678 121.735 120.300 -0.404 0.000 2.788 180 Y HA 0.214 4.765 4.550 0.002 0.000 0.341 180 Y C 1.007 176.550 175.900 -0.594 0.000 1.258 180 Y CA 0.618 58.316 58.100 -0.670 0.000 1.503 180 Y CB 0.613 38.434 38.460 -1.065 0.000 1.325 180 Y HN 0.423 nan 8.280 nan 0.000 0.614 181 T N 4.144 118.659 114.554 -0.064 0.000 2.894 181 T HA 0.694 5.045 4.350 0.002 0.000 0.309 181 T C -1.321 173.455 174.700 0.126 0.000 1.208 181 T CA -0.858 61.303 62.100 0.102 0.000 1.016 181 T CB 1.864 70.770 68.868 0.064 0.000 1.192 181 T HN 0.622 nan 8.240 nan 0.000 0.491 182 L N 1.033 122.328 121.223 0.121 0.000 2.622 182 L HA 0.825 5.166 4.340 0.002 0.000 0.258 182 L C -1.586 175.285 176.870 0.002 0.000 0.996 182 L CA -0.626 54.256 54.840 0.070 0.000 0.858 182 L CB 2.134 44.260 42.059 0.112 0.000 1.449 182 L HN 0.879 nan 8.230 nan 0.000 0.411 183 S N 1.251 116.910 115.700 -0.068 0.000 2.547 183 S HA 0.734 5.205 4.470 0.002 0.000 0.281 183 S C -0.847 173.738 174.600 -0.025 0.000 1.118 183 S CA -0.556 57.575 58.200 -0.115 0.000 0.947 183 S CB 1.812 64.847 63.200 -0.275 0.000 1.053 183 S HN 0.762 nan 8.310 nan 0.000 0.482 184 S N 0.872 116.636 115.700 0.107 0.000 2.766 184 S HA 0.866 5.337 4.470 0.002 0.000 0.307 184 S C -0.829 173.993 174.600 0.371 0.000 1.121 184 S CA -0.513 57.880 58.200 0.321 0.000 0.980 184 S CB 1.673 65.095 63.200 0.370 0.000 1.159 184 S HN 1.215 nan 8.310 nan 0.000 0.546 185 S N 1.372 117.350 115.700 0.462 0.000 2.325 185 S HA 0.297 4.768 4.470 0.002 0.000 0.228 185 S C -1.312 173.341 174.600 0.089 0.000 0.942 185 S CA -0.474 57.893 58.200 0.278 0.000 1.070 185 S CB 0.542 63.915 63.200 0.288 0.000 1.232 185 S HN 0.844 nan 8.310 nan 0.000 0.405 186 V N 4.930 124.735 119.914 -0.181 0.000 2.546 186 V HA 0.775 4.896 4.120 0.002 0.000 0.284 186 V C -0.329 175.538 176.094 -0.378 0.000 1.050 186 V CA 0.440 62.412 62.300 -0.547 0.000 0.981 186 V CB 1.489 32.409 31.823 -1.504 0.000 0.990 186 V HN 0.850 nan 8.190 nan 0.000 0.474 187 T N 6.995 121.381 114.554 -0.281 0.000 2.864 187 T HA 0.592 4.943 4.350 0.002 0.000 0.310 187 T C -0.409 174.178 174.700 -0.188 0.000 1.040 187 T CA -0.365 61.605 62.100 -0.218 0.000 0.977 187 T CB 1.006 69.784 68.868 -0.150 0.000 0.976 187 T HN 0.855 nan 8.240 nan 0.000 0.459 188 V N 1.529 121.327 119.914 -0.195 0.000 3.166 188 V HA 0.778 4.899 4.120 0.002 0.000 0.317 188 V C -2.980 173.065 176.094 -0.081 0.000 1.136 188 V CA -3.494 58.730 62.300 -0.128 0.000 1.035 188 V CB 1.587 33.340 31.823 -0.117 0.000 1.110 188 V HN 0.373 nan 8.190 nan 0.000 0.450 189 P HA 0.217 nan 4.420 nan 0.000 0.286 189 P C 1.074 178.392 177.300 0.030 0.000 1.321 189 P CA 0.308 63.403 63.100 -0.008 0.000 0.790 189 P CB 1.195 32.895 31.700 0.000 0.000 0.897 190 S N 3.322 119.045 115.700 0.037 0.000 2.457 190 S HA -0.319 4.152 4.470 0.002 0.000 0.269 190 S C 1.668 176.337 174.600 0.115 0.000 1.139 190 S CA 2.438 60.698 58.200 0.100 0.000 1.176 190 S CB -1.882 61.364 63.200 0.077 0.000 1.088 190 S HN 0.468 nan 8.310 nan 0.000 0.443 191 S N 0.962 116.703 115.700 0.069 0.000 2.711 191 S HA 0.066 4.537 4.470 0.002 0.000 0.237 191 S C 1.229 175.872 174.600 0.071 0.000 0.971 191 S CA 0.823 59.059 58.200 0.059 0.000 0.964 191 S CB -1.014 62.208 63.200 0.036 0.000 0.775 191 S HN 0.962 nan 8.310 nan 0.000 0.540 192 T N -4.197 110.420 114.554 0.106 0.000 3.091 192 T HA 0.359 4.710 4.350 0.002 0.000 0.277 192 T C -0.590 174.229 174.700 0.199 0.000 0.996 192 T CA -0.728 61.438 62.100 0.109 0.000 0.897 192 T CB -0.406 68.505 68.868 0.072 0.000 1.109 192 T HN 0.582 nan 8.240 nan 0.000 0.534 193 W N 2.611 123.906 121.300 -0.009 0.000 3.615 193 W HA 0.514 5.175 4.660 0.002 0.000 0.319 193 W C -3.152 173.368 176.519 0.000 0.000 1.172 193 W CA -1.838 55.505 57.345 -0.003 0.000 1.240 193 W CB 1.861 31.314 29.460 -0.011 0.000 1.313 193 W HN -0.168 nan 8.180 nan 0.000 0.487 194 P HA 0.386 nan 4.420 nan 0.000 0.297 194 P C -0.581 176.621 177.300 -0.162 0.000 1.342 194 P CA -0.266 62.570 63.100 -0.441 0.000 0.801 194 P CB 1.875 33.158 31.700 -0.696 0.000 0.920 195 S N 1.613 117.275 115.700 -0.062 0.000 2.874 195 S HA 0.149 4.620 4.470 0.002 0.000 0.257 195 S C 0.448 175.048 174.600 0.000 0.000 0.975 195 S CA -0.317 57.867 58.200 -0.027 0.000 1.326 195 S CB 0.639 63.842 63.200 0.006 0.000 1.215 195 S HN 0.443 nan 8.310 nan 0.000 0.679 196 E N 1.363 121.572 120.200 0.014 0.000 4.003 196 E HA 0.400 4.751 4.350 0.002 0.000 0.198 196 E C -1.111 175.519 176.600 0.051 0.000 1.192 196 E CA -0.310 56.116 56.400 0.043 0.000 0.769 196 E CB 0.862 30.605 29.700 0.072 0.000 2.961 196 E HN 0.223 nan 8.360 nan 0.000 0.546 197 T N -0.176 114.443 114.554 0.109 0.000 4.249 197 T HA 0.194 4.545 4.350 0.002 0.000 0.374 197 T C -1.198 173.627 174.700 0.209 0.000 0.858 197 T CA -0.628 61.553 62.100 0.136 0.000 0.976 197 T CB 0.283 69.208 68.868 0.095 0.000 1.224 197 T HN 0.088 nan 8.240 nan 0.000 0.447 198 V N 3.765 123.872 119.914 0.322 0.000 2.220 198 V HA 0.468 4.589 4.120 0.002 0.000 0.265 198 V C 0.971 177.343 176.094 0.462 0.000 1.078 198 V CA -0.288 62.217 62.300 0.342 0.000 0.872 198 V CB 0.368 32.360 31.823 0.282 0.000 1.121 198 V HN 1.101 nan 8.190 nan 0.000 0.460 199 T N 0.006 114.793 114.554 0.388 0.000 2.902 199 T HA 0.471 4.822 4.350 0.002 0.000 0.280 199 T C 0.069 174.889 174.700 0.201 0.000 0.992 199 T CA -0.693 61.582 62.100 0.291 0.000 1.015 199 T CB 1.430 70.392 68.868 0.157 0.000 1.044 199 T HN 0.611 nan 8.240 nan 0.000 0.520 200 c N 2.018 120.463 118.600 -0.258 0.000 2.264 200 c HA 0.529 5.100 4.570 0.002 0.000 0.324 200 c C 0.333 174.177 174.090 -0.410 0.000 1.267 200 c CA -1.363 54.506 56.329 -0.767 0.000 1.618 200 c CB -0.924 40.835 42.510 -1.252 0.000 2.278 200 c HN 0.822 nan 8.230 nan 0.000 0.499 201 N N 2.458 120.966 118.700 -0.320 0.000 2.605 201 N HA 0.217 4.958 4.740 0.002 0.000 0.258 201 N C -0.005 175.374 175.510 -0.218 0.000 1.156 201 N CA 0.145 53.079 53.050 -0.193 0.000 1.008 201 N CB 1.399 39.830 38.487 -0.094 0.000 1.354 201 N HN 0.839 nan 8.380 nan 0.000 0.509 202 V N 0.184 119.964 119.914 -0.224 0.000 2.407 202 V HA 0.844 4.965 4.120 0.002 0.000 0.278 202 V C -0.047 175.962 176.094 -0.142 0.000 1.037 202 V CA -0.649 61.529 62.300 -0.204 0.000 0.900 202 V CB 0.990 32.672 31.823 -0.234 0.000 0.983 202 V HN 0.452 nan 8.190 nan 0.000 0.459 203 A N 4.196 126.944 122.820 -0.121 0.000 2.414 203 A HA 0.685 5.006 4.320 0.002 0.000 0.306 203 A C -0.873 176.691 177.584 -0.035 0.000 1.054 203 A CA -0.659 51.337 52.037 -0.067 0.000 0.724 203 A CB 1.339 20.313 19.000 -0.043 0.000 1.267 203 A HN 1.166 nan 8.150 nan 0.000 0.418 204 H N 3.237 122.235 119.070 -0.119 0.000 2.736 204 H HA 0.309 4.866 4.556 0.002 0.000 0.271 204 H C -2.120 173.174 175.328 -0.058 0.000 1.184 204 H CA -2.256 53.724 56.048 -0.113 0.000 1.378 204 H CB 1.448 31.134 29.762 -0.125 0.000 1.428 204 H HN 0.406 nan 8.280 nan 0.000 0.500 205 P HA -0.199 nan 4.420 nan 0.000 0.215 205 P C 1.414 178.665 177.300 -0.082 0.000 1.153 205 P CA 1.680 64.779 63.100 -0.000 0.000 0.853 205 P CB 0.286 32.002 31.700 0.025 0.000 0.788 206 A N 0.387 123.121 122.820 -0.144 0.000 1.859 206 A HA -0.249 4.072 4.320 0.002 0.000 0.218 206 A C 2.230 179.607 177.584 -0.345 0.000 1.209 206 A CA 2.986 54.877 52.037 -0.244 0.000 0.639 206 A CB -1.760 17.090 19.000 -0.250 0.000 0.835 206 A HN 0.365 nan 8.150 nan 0.000 0.450 207 S N -1.416 113.905 115.700 -0.632 0.000 2.671 207 S HA 0.243 4.714 4.470 0.002 0.000 0.220 207 S C 0.714 175.228 174.600 -0.144 0.000 0.951 207 S CA 0.862 58.870 58.200 -0.321 0.000 0.932 207 S CB -0.438 62.591 63.200 -0.287 0.000 0.777 207 S HN 1.003 nan 8.310 nan 0.000 0.508 208 S N -0.108 115.521 115.700 -0.119 0.000 3.119 208 S HA -0.178 4.293 4.470 0.002 0.000 0.298 208 S C 0.470 175.050 174.600 -0.034 0.000 1.294 208 S CA 1.505 59.671 58.200 -0.057 0.000 1.091 208 S CB -2.426 60.745 63.200 -0.049 0.000 1.271 208 S HN 0.758 nan 8.310 nan 0.000 0.693 209 T N 1.941 116.479 114.554 -0.027 0.000 2.922 209 T HA 0.556 4.907 4.350 0.002 0.000 0.285 209 T C 0.014 174.715 174.700 0.002 0.000 1.005 209 T CA -0.305 61.792 62.100 -0.006 0.000 1.061 209 T CB 1.330 70.210 68.868 0.021 0.000 1.007 209 T HN 0.334 nan 8.240 nan 0.000 0.502 210 K N 2.707 123.099 120.400 -0.013 0.000 2.707 210 K HA 0.384 4.705 4.320 0.002 0.000 0.283 210 K C -1.095 175.482 176.600 -0.038 0.000 1.105 210 K CA -0.433 55.837 56.287 -0.029 0.000 1.018 210 K CB 1.318 33.802 32.500 -0.026 0.000 1.315 210 K HN 0.450 nan 8.250 nan 0.000 0.495 211 V N 2.012 121.893 119.914 -0.055 0.000 3.403 211 V HA 0.555 4.676 4.120 0.002 0.000 0.305 211 V C -1.113 174.936 176.094 -0.075 0.000 1.060 211 V CA 0.343 62.608 62.300 -0.058 0.000 1.053 211 V CB 1.684 33.467 31.823 -0.067 0.000 1.198 211 V HN 0.894 nan 8.190 nan 0.000 0.447 212 D N 1.054 121.416 120.400 -0.062 0.000 2.548 212 D HA 0.451 5.092 4.640 0.002 0.000 0.214 212 D C -1.393 174.885 176.300 -0.037 0.000 1.345 212 D CA -0.330 53.632 54.000 -0.063 0.000 0.945 212 D CB 1.344 42.127 40.800 -0.028 0.000 1.499 212 D HN 0.580 nan 8.370 nan 0.000 0.579 213 K N 1.089 121.461 120.400 -0.045 0.000 2.267 213 K HA 0.626 4.947 4.320 0.002 0.000 0.246 213 K C -0.995 175.637 176.600 0.053 0.000 0.954 213 K CA -0.820 55.471 56.287 0.006 0.000 0.824 213 K CB 1.613 34.114 32.500 0.001 0.000 1.167 213 K HN 0.125 nan 8.250 nan 0.000 0.431 214 K N 4.049 124.508 120.400 0.098 0.000 2.413 214 K HA 0.303 4.624 4.320 0.002 0.000 0.257 214 K C -0.558 176.172 176.600 0.217 0.000 0.946 214 K CA -0.667 55.718 56.287 0.164 0.000 0.823 214 K CB 0.695 33.272 32.500 0.129 0.000 1.109 214 K HN 0.486 nan 8.250 nan 0.000 0.427 215 I N 5.537 126.306 120.570 0.332 0.000 2.849 215 I HA -0.021 4.150 4.170 0.002 0.000 0.288 215 I C -0.182 176.209 176.117 0.458 0.000 1.156 215 I CA 0.260 61.819 61.300 0.432 0.000 1.394 215 I CB -0.839 37.481 38.000 0.533 0.000 1.462 215 I HN 0.233 nan 8.210 nan 0.000 0.587 216 V N 8.492 128.562 119.914 0.260 0.000 2.370 216 V HA 0.293 4.414 4.120 0.002 0.000 0.283 216 V C -1.915 174.234 176.094 0.091 0.000 1.023 216 V CA -1.937 60.427 62.300 0.107 0.000 0.857 216 V CB 1.267 33.118 31.823 0.047 0.000 0.985 216 V HN 0.542 nan 8.190 nan 0.000 0.443 217 P HA -0.034 nan 4.420 nan 0.000 0.257 217 P C 0.442 177.770 177.300 0.046 0.000 1.144 217 P CA 0.646 63.721 63.100 -0.042 0.000 0.761 217 P CB 0.280 31.835 31.700 -0.241 0.000 0.734 218 R N 0.000 120.575 120.500 0.126 0.000 2.786 218 R HA 0.000 4.341 4.340 0.002 0.000 0.208 218 R CA 0.000 56.149 56.100 0.082 0.000 0.921 218 R CB 0.000 30.352 30.300 0.087 0.000 0.687 218 R HN 0.000 nan 8.270 nan 0.000 0.535