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 2w95_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSTQGLVQLL ANAQCHLRTS TNYNGVHTQF NSALNYKNNG TNTIDGSEAW DATA SEQUENCE CSSIVDTNQY IVAGCEVPRT FMCVALQGRG DADQWVTSYK IRYSLDNVSW DATA SEQUENCE FEYRNGAAVT GVTDRNTVVN HFFDTPIRAR SIAIHPLTWN GHISLRCEFY DATA SEQUENCE TQPVQSSVTQ VGADIYTGDN CALNTGSGKR EVVVPVKFQF EFATLPKVAL DATA SEQUENCE NFDQIDCTDA TNQTRIGVQP RNITTKGFDC VFYTWNENKV YSLRADYIAT DATA SEQUENCE ALE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 S N 0.762 116.456 115.700 -0.011 0.000 2.400 2 S HA -0.078 4.391 4.470 -0.001 0.000 0.232 2 S C 1.442 176.092 174.600 0.083 0.000 1.025 2 S CA 2.044 60.245 58.200 0.002 0.000 0.993 2 S CB -0.990 62.243 63.200 0.057 0.000 0.808 2 S HN 0.585 nan 8.310 nan 0.000 0.478 3 T N -1.124 113.438 114.554 0.013 0.000 3.214 3 T HA 0.266 4.616 4.350 -0.001 0.000 0.264 3 T C 0.245 174.961 174.700 0.028 0.000 1.012 3 T CA -0.587 61.491 62.100 -0.036 0.000 0.901 3 T CB -0.334 68.261 68.868 -0.456 0.000 1.070 3 T HN 0.525 nan 8.240 nan 0.000 0.561 4 Q N 1.040 120.858 119.800 0.030 0.000 2.304 4 Q HA 0.277 4.616 4.340 -0.001 0.000 0.315 4 Q C 1.424 177.453 176.000 0.048 0.000 1.075 4 Q CA 1.518 57.341 55.803 0.035 0.000 0.988 4 Q CB -0.422 28.326 28.738 0.016 0.000 1.146 4 Q HN 0.703 nan 8.270 nan 0.000 0.383 5 G N 3.155 111.986 108.800 0.052 0.000 2.205 5 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.261 5 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.261 5 G C 0.009 174.948 174.900 0.064 0.000 0.980 5 G CA 0.296 45.425 45.100 0.048 0.000 0.632 5 G HN 0.541 nan 8.290 nan 0.000 0.533 6 L N 0.580 121.862 121.223 0.098 0.000 2.399 6 L HA 0.628 4.968 4.340 -0.001 0.000 0.265 6 L C 0.870 177.821 176.870 0.134 0.000 1.089 6 L CA -1.203 53.714 54.840 0.128 0.000 0.802 6 L CB 1.520 43.696 42.059 0.195 0.000 1.180 6 L HN -0.086 nan 8.230 nan 0.000 0.454 7 V N 1.587 121.554 119.914 0.088 0.000 2.432 7 V HA 0.088 4.207 4.120 -0.001 0.000 0.271 7 V C 0.135 176.236 176.094 0.011 0.000 1.046 7 V CA -0.404 61.918 62.300 0.037 0.000 0.945 7 V CB 1.048 32.862 31.823 -0.015 0.000 0.992 7 V HN 0.709 nan 8.190 nan 0.000 0.471 8 Q N 4.582 124.370 119.800 -0.020 0.000 2.402 8 Q HA 0.278 4.617 4.340 -0.001 0.000 0.238 8 Q C 0.912 176.845 176.000 -0.112 0.000 1.126 8 Q CA -0.185 55.516 55.803 -0.169 0.000 0.904 8 Q CB 0.892 29.577 28.738 -0.089 0.000 1.357 8 Q HN 0.698 nan 8.270 nan 0.000 0.491 9 L N 1.785 122.946 121.223 -0.103 0.000 1.994 9 L HA -0.260 4.080 4.340 -0.001 0.000 0.208 9 L C 1.589 178.470 176.870 0.019 0.000 1.071 9 L CA 1.203 56.038 54.840 -0.007 0.000 0.745 9 L CB -0.196 41.913 42.059 0.084 0.000 0.892 9 L HN 0.638 nan 8.230 nan 0.000 0.431 10 L N -0.252 120.987 121.223 0.027 0.000 2.046 10 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 10 L C 2.742 179.622 176.870 0.018 0.000 1.077 10 L CA 1.864 56.724 54.840 0.034 0.000 0.747 10 L CB -1.062 41.016 42.059 0.031 0.000 0.896 10 L HN 0.175 nan 8.230 nan 0.000 0.432 11 A N -0.719 122.096 122.820 -0.007 0.000 1.972 11 A HA -0.175 4.145 4.320 -0.001 0.000 0.219 11 A C 1.986 179.579 177.584 0.015 0.000 1.169 11 A CA 1.679 53.721 52.037 0.008 0.000 0.635 11 A CB -0.536 18.464 19.000 0.000 0.000 0.810 11 A HN 0.532 nan 8.150 nan 0.000 0.446 12 N N -0.538 118.167 118.700 0.008 0.000 2.336 12 N HA 0.227 4.967 4.740 -0.001 0.000 0.189 12 N C 0.616 176.138 175.510 0.021 0.000 1.113 12 N CA 0.769 53.827 53.050 0.013 0.000 0.858 12 N CB 0.163 38.653 38.487 0.005 0.000 0.970 12 N HN 0.564 nan 8.380 nan 0.000 0.471 13 A N 0.892 123.729 122.820 0.029 0.000 2.791 13 A HA -0.192 4.127 4.320 -0.001 0.000 0.292 13 A C 1.220 178.829 177.584 0.041 0.000 1.487 13 A CA 0.641 52.702 52.037 0.040 0.000 0.760 13 A CB -1.572 17.452 19.000 0.040 0.000 1.031 13 A HN 0.275 nan 8.150 nan 0.000 0.503 14 Q N -1.540 118.282 119.800 0.037 0.000 2.392 14 Q HA 0.149 4.488 4.340 -0.001 0.000 0.203 14 Q C 0.868 176.898 176.000 0.049 0.000 0.917 14 Q CA 1.315 57.136 55.803 0.032 0.000 0.939 14 Q CB 0.260 29.004 28.738 0.009 0.000 1.063 14 Q HN 1.360 nan 8.270 nan 0.000 0.516 15 C N -1.756 117.584 119.300 0.067 0.000 2.802 15 C HA 0.674 5.134 4.460 -0.001 0.000 0.307 15 C C 0.065 175.120 174.990 0.109 0.000 1.222 15 C CA -1.400 57.671 59.018 0.088 0.000 1.580 15 C CB 0.927 28.719 27.740 0.088 0.000 2.119 15 C HN 0.387 nan 8.230 nan 0.000 0.479 16 H N 0.637 119.728 119.070 0.035 0.000 2.562 16 H HA 0.695 5.250 4.556 -0.002 0.000 0.352 16 H C -0.928 174.407 175.328 0.012 0.000 1.125 16 H CA -0.164 55.899 56.048 0.026 0.000 1.379 16 H CB 0.594 30.369 29.762 0.021 0.000 1.464 16 H HN 0.748 nan 8.280 nan 0.000 0.563 17 L N 5.752 126.595 121.223 -0.633 0.000 2.325 17 L HA 0.474 4.814 4.340 -0.001 0.000 0.281 17 L C -0.170 176.343 176.870 -0.595 0.000 1.004 17 L CA -0.631 53.944 54.840 -0.442 0.000 0.823 17 L CB 1.536 43.412 42.059 -0.304 0.000 1.236 17 L HN 0.588 nan 8.230 nan 0.000 0.415 18 R N 1.783 122.103 120.500 -0.300 0.000 2.599 18 R HA 0.700 5.040 4.340 -0.001 0.000 0.295 18 R C -0.771 175.372 176.300 -0.262 0.000 0.963 18 R CA -0.322 55.662 56.100 -0.193 0.000 0.883 18 R CB 1.994 32.317 30.300 0.038 0.000 1.171 18 R HN 0.718 nan 8.270 nan 0.000 0.450 19 T N -0.198 114.147 114.554 -0.348 0.000 2.932 19 T HA 0.216 4.566 4.350 -0.001 0.000 0.289 19 T C 1.173 175.607 174.700 -0.444 0.000 1.039 19 T CA -0.405 61.369 62.100 -0.543 0.000 1.024 19 T CB 1.756 70.196 68.868 -0.714 0.000 1.090 19 T HN 0.612 nan 8.240 nan 0.000 0.496 20 S N 1.054 116.316 115.700 -0.730 0.000 2.355 20 S HA 0.110 4.580 4.470 -0.001 0.000 0.222 20 S C 1.070 175.530 174.600 -0.234 0.000 1.031 20 S CA 0.898 58.694 58.200 -0.672 0.000 0.993 20 S CB -0.921 61.704 63.200 -0.957 0.000 0.859 20 S HN 1.363 nan 8.310 nan 0.000 0.453 21 T N -0.699 113.819 114.554 -0.060 0.000 2.853 21 T HA 0.608 4.957 4.350 -0.001 0.000 0.311 21 T C -1.843 172.980 174.700 0.205 0.000 1.307 21 T CA -1.102 61.012 62.100 0.023 0.000 1.019 21 T CB 1.617 70.474 68.868 -0.017 0.000 1.264 21 T HN 0.114 nan 8.240 nan 0.000 0.497 22 N N 0.558 119.344 118.700 0.144 0.000 2.314 22 N HA 0.318 5.058 4.740 -0.001 0.000 0.294 22 N C -0.008 175.561 175.510 0.099 0.000 1.029 22 N CA -0.731 52.443 53.050 0.206 0.000 0.845 22 N CB 1.845 40.428 38.487 0.160 0.000 1.321 22 N HN 0.754 nan 8.380 nan 0.000 0.481 23 Y N 2.811 123.065 120.300 -0.076 0.000 2.114 23 Y HA -0.305 4.246 4.550 0.002 0.000 0.282 23 Y C 0.741 176.533 175.900 -0.180 0.000 1.165 23 Y CA 2.068 60.042 58.100 -0.210 0.000 1.148 23 Y CB 0.236 38.410 38.460 -0.477 0.000 0.972 23 Y HN 0.793 nan 8.280 nan 0.000 0.504 24 N N -3.399 115.287 118.700 -0.023 0.000 3.526 24 N HA 0.190 4.929 4.740 -0.001 0.000 0.328 24 N C 0.703 176.293 175.510 0.134 0.000 1.601 24 N CA -0.068 52.977 53.050 -0.008 0.000 0.834 24 N CB 0.008 38.455 38.487 -0.067 0.000 1.983 24 N HN -0.037 nan 8.380 nan 0.000 0.579 25 G N -1.063 107.804 108.800 0.110 0.000 2.848 25 G HA2 0.132 4.092 3.960 -0.001 0.000 0.208 25 G HA3 0.132 4.092 3.960 -0.001 0.000 0.208 25 G C 0.703 175.698 174.900 0.157 0.000 1.152 25 G CA 0.963 46.131 45.100 0.113 0.000 0.789 25 G HN 0.882 nan 8.290 nan 0.000 0.531 26 V N -3.504 116.535 119.914 0.208 0.000 3.176 26 V HA 0.442 4.561 4.120 -0.001 0.000 0.332 26 V C 0.492 176.578 176.094 -0.014 0.000 1.414 26 V CA -0.437 61.937 62.300 0.124 0.000 1.133 26 V CB -0.676 31.195 31.823 0.079 0.000 1.088 26 V HN 0.187 nan 8.190 nan 0.000 0.473 27 H N 0.828 119.957 119.070 0.097 0.000 2.575 27 H HA 0.410 4.965 4.556 -0.001 0.000 0.256 27 H C 1.125 176.528 175.328 0.125 0.000 1.162 27 H CA 0.504 56.598 56.048 0.077 0.000 0.969 27 H CB 0.451 30.264 29.762 0.085 0.000 1.796 27 H HN 0.639 nan 8.280 nan 0.000 0.607 28 T N -1.889 112.774 114.554 0.181 0.000 2.814 28 T HA -0.004 4.346 4.350 -0.001 0.000 0.284 28 T C 1.665 176.418 174.700 0.089 0.000 0.998 28 T CA -0.778 61.404 62.100 0.136 0.000 0.935 28 T CB 1.021 69.819 68.868 -0.116 0.000 1.167 28 T HN 0.324 nan 8.240 nan 0.000 0.545 29 Q N -0.195 119.525 119.800 -0.134 0.000 2.439 29 Q HA -0.092 4.247 4.340 -0.001 0.000 0.211 29 Q C 1.473 177.408 176.000 -0.109 0.000 0.978 29 Q CA 1.128 56.807 55.803 -0.207 0.000 0.897 29 Q CB -0.735 27.769 28.738 -0.391 0.000 0.956 29 Q HN 0.672 nan 8.270 nan 0.000 0.483 30 F N 2.255 122.141 119.950 -0.107 0.000 2.307 30 F HA -0.098 4.427 4.527 -0.003 0.000 0.301 30 F C 1.017 176.632 175.800 -0.309 0.000 1.076 30 F CA 0.805 58.724 58.000 -0.135 0.000 1.383 30 F CB -0.386 38.568 39.000 -0.077 0.000 1.055 30 F HN 0.210 nan 8.300 nan 0.000 0.526 31 N N -1.212 117.331 118.700 -0.262 0.000 2.273 31 N HA 0.022 4.762 4.740 -0.001 0.000 0.231 31 N C 1.437 176.632 175.510 -0.525 0.000 1.134 31 N CA 0.564 53.075 53.050 -0.899 0.000 0.856 31 N CB -0.124 37.974 38.487 -0.648 0.000 1.068 31 N HN 0.134 nan 8.380 nan 0.000 0.510 32 S N -1.307 114.275 115.700 -0.198 0.000 2.524 32 S HA 0.310 4.779 4.470 -0.001 0.000 0.216 32 S C 1.027 175.627 174.600 0.001 0.000 0.987 32 S CA -0.505 57.679 58.200 -0.027 0.000 0.909 32 S CB 0.157 63.357 63.200 -0.001 0.000 0.781 32 S HN 0.222 nan 8.310 nan 0.000 0.521 33 A N 2.076 124.904 122.820 0.013 0.000 2.445 33 A HA 0.514 4.834 4.320 -0.001 0.000 0.242 33 A C 0.142 177.781 177.584 0.092 0.000 1.075 33 A CA -0.507 51.565 52.037 0.059 0.000 0.777 33 A CB -0.201 18.855 19.000 0.095 0.000 1.013 33 A HN 0.502 nan 8.150 nan 0.000 0.493 34 L N 2.429 123.679 121.223 0.045 0.000 2.559 34 L HA -0.017 4.322 4.340 -0.001 0.000 0.282 34 L C 0.871 177.793 176.870 0.086 0.000 1.232 34 L CA 1.287 56.159 54.840 0.054 0.000 0.885 34 L CB -0.464 41.616 42.059 0.035 0.000 1.131 34 L HN 0.866 nan 8.230 nan 0.000 0.498 35 N N 1.933 120.686 118.700 0.089 0.000 2.778 35 N HA -0.344 4.396 4.740 -0.001 0.000 0.249 35 N C -0.266 175.301 175.510 0.096 0.000 1.069 35 N CA 1.093 54.189 53.050 0.076 0.000 0.831 35 N CB -1.775 36.741 38.487 0.049 0.000 1.142 35 N HN 0.677 nan 8.380 nan 0.000 0.573 36 Y N 2.093 122.405 120.300 0.021 0.000 2.810 36 Y HA 0.027 4.577 4.550 -0.001 0.000 0.332 36 Y C 0.487 176.397 175.900 0.016 0.000 1.243 36 Y CA 0.798 58.911 58.100 0.022 0.000 1.537 36 Y CB 0.432 38.912 38.460 0.033 0.000 1.265 36 Y HN -0.042 nan 8.280 nan 0.000 0.572 37 K N 5.233 125.254 120.400 -0.631 0.000 2.469 37 K HA 0.321 4.641 4.320 -0.001 0.000 0.254 37 K C -1.041 175.126 176.600 -0.721 0.000 0.939 37 K CA -1.143 54.847 56.287 -0.494 0.000 0.812 37 K CB 1.675 34.043 32.500 -0.220 0.000 1.301 37 K HN 0.804 nan 8.250 nan 0.000 0.433 38 N N 0.016 118.461 118.700 -0.425 0.000 3.294 38 N HA 0.154 4.894 4.740 -0.001 0.000 0.355 38 N C -0.937 174.494 175.510 -0.132 0.000 1.497 38 N CA -0.802 52.078 53.050 -0.284 0.000 0.707 38 N CB 0.028 38.440 38.487 -0.125 0.000 1.732 38 N HN 0.316 nan 8.380 nan 0.000 0.640 39 N N -0.938 117.719 118.700 -0.071 0.000 2.402 39 N HA 0.248 4.987 4.740 -0.001 0.000 0.252 39 N C 0.653 176.146 175.510 -0.029 0.000 1.118 39 N CA 0.003 53.027 53.050 -0.044 0.000 0.945 39 N CB 0.445 38.917 38.487 -0.026 0.000 1.147 39 N HN 0.731 nan 8.380 nan 0.000 0.495 40 G N 1.523 110.305 108.800 -0.030 0.000 2.744 40 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.211 40 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.211 40 G C 1.240 176.134 174.900 -0.009 0.000 1.143 40 G CA 1.002 46.091 45.100 -0.018 0.000 0.788 40 G HN 0.654 nan 8.290 nan 0.000 0.534 41 T N -2.897 111.651 114.554 -0.010 0.000 3.100 41 T HA 0.140 4.489 4.350 -0.001 0.000 0.253 41 T C 0.583 175.283 174.700 -0.000 0.000 1.118 41 T CA -0.104 61.993 62.100 -0.005 0.000 1.058 41 T CB 0.025 68.889 68.868 -0.006 0.000 0.953 41 T HN 0.230 nan 8.240 nan 0.000 0.515 42 N N 0.349 119.050 118.700 0.000 0.000 2.296 42 N HA 0.301 5.040 4.740 -0.001 0.000 0.294 42 N C 0.852 176.368 175.510 0.010 0.000 1.033 42 N CA -0.187 52.866 53.050 0.006 0.000 0.839 42 N CB 1.878 40.368 38.487 0.005 0.000 1.395 42 N HN 0.180 nan 8.380 nan 0.000 0.479 43 T N 0.287 114.851 114.554 0.016 0.000 3.067 43 T HA -0.035 4.314 4.350 -0.001 0.000 0.261 43 T C 1.818 176.536 174.700 0.030 0.000 1.110 43 T CA 0.334 62.448 62.100 0.023 0.000 1.113 43 T CB -0.448 68.438 68.868 0.030 0.000 0.917 43 T HN 0.650 nan 8.240 nan 0.000 0.499 44 I N 1.006 121.594 120.570 0.029 0.000 2.830 44 I HA 0.022 4.191 4.170 -0.001 0.000 0.263 44 I C 1.522 177.663 176.117 0.040 0.000 1.230 44 I CA 1.224 62.547 61.300 0.038 0.000 1.480 44 I CB -0.443 37.577 38.000 0.032 0.000 1.095 44 I HN 0.071 nan 8.210 nan 0.000 0.455 45 D N 1.033 121.452 120.400 0.031 0.000 2.340 45 D HA 0.245 4.885 4.640 -0.001 0.000 0.220 45 D C 1.214 177.525 176.300 0.018 0.000 1.039 45 D CA 0.708 54.733 54.000 0.041 0.000 0.866 45 D CB -0.061 40.769 40.800 0.050 0.000 0.913 45 D HN 0.551 nan 8.370 nan 0.000 0.523 46 G N 0.790 109.569 108.800 -0.036 0.000 2.542 46 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.235 46 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.235 46 G C -0.129 174.638 174.900 -0.222 0.000 1.286 46 G CA 0.114 45.082 45.100 -0.220 0.000 0.904 46 G HN 0.863 nan 8.290 nan 0.000 0.577 47 S N -0.327 115.112 115.700 -0.435 0.000 2.616 47 S HA 0.617 5.086 4.470 -0.001 0.000 0.277 47 S C 0.098 174.717 174.600 0.031 0.000 1.234 47 S CA 0.025 58.100 58.200 -0.209 0.000 1.028 47 S CB 1.913 64.955 63.200 -0.263 0.000 0.988 47 S HN 0.681 nan 8.310 nan 0.000 0.522 48 E N 1.249 121.522 120.200 0.121 0.000 2.110 48 E HA 0.518 4.868 4.350 -0.001 0.000 0.300 48 E C -0.112 176.599 176.600 0.185 0.000 1.278 48 E CA -0.297 56.279 56.400 0.293 0.000 1.365 48 E CB -0.081 29.741 29.700 0.204 0.000 1.283 48 E HN 0.773 nan 8.360 nan 0.000 0.490 49 A N 1.333 124.199 122.820 0.077 0.000 2.555 49 A HA 0.188 4.508 4.320 -0.001 0.000 0.299 49 A C -2.136 175.472 177.584 0.040 0.000 0.962 49 A CA -1.085 50.982 52.037 0.049 0.000 0.646 49 A CB 0.083 19.111 19.000 0.047 0.000 1.327 49 A HN 0.386 nan 8.150 nan 0.000 0.428 50 W N 1.754 123.014 121.300 -0.066 0.000 2.287 50 W HA 0.590 5.248 4.660 -0.003 0.000 0.313 50 W C -0.676 175.844 176.519 0.002 0.000 1.267 50 W CA -0.451 56.864 57.345 -0.050 0.000 1.201 50 W CB 0.866 30.281 29.460 -0.076 0.000 1.196 50 W HN 0.785 nan 8.180 nan 0.000 0.536 51 C N 6.112 125.015 119.300 -0.661 0.000 2.441 51 C HA 0.585 5.045 4.460 -0.001 0.000 0.318 51 C C 0.656 175.205 174.990 -0.736 0.000 1.222 51 C CA -0.787 57.812 59.018 -0.698 0.000 1.474 51 C CB 0.474 28.053 27.740 -0.269 0.000 2.125 51 C HN 0.742 nan 8.230 nan 0.000 0.479 52 S N 1.802 117.025 115.700 -0.795 0.000 2.624 52 S HA 0.340 4.810 4.470 -0.001 0.000 0.263 52 S C 0.938 175.532 174.600 -0.009 0.000 1.287 52 S CA 0.250 58.222 58.200 -0.380 0.000 0.990 52 S CB 0.904 63.820 63.200 -0.474 0.000 0.950 52 S HN 1.012 nan 8.310 nan 0.000 0.561 53 S N 0.275 115.979 115.700 0.008 0.000 2.499 53 S HA 0.300 4.770 4.470 -0.001 0.000 0.225 53 S C 0.455 175.051 174.600 -0.006 0.000 1.050 53 S CA -0.371 57.869 58.200 0.067 0.000 0.928 53 S CB -0.601 62.582 63.200 -0.029 0.000 0.803 53 S HN 0.675 nan 8.310 nan 0.000 0.506 54 I N 2.520 123.035 120.570 -0.091 0.000 2.353 54 I HA 0.359 4.528 4.170 -0.001 0.000 0.293 54 I C -1.007 174.959 176.117 -0.252 0.000 0.992 54 I CA -0.815 60.412 61.300 -0.121 0.000 1.268 54 I CB 1.927 39.871 38.000 -0.094 0.000 1.387 54 I HN -0.025 nan 8.210 nan 0.000 0.478 55 V N 6.252 126.010 119.914 -0.260 0.000 2.277 55 V HA 0.310 4.430 4.120 -0.001 0.000 0.269 55 V C -0.529 175.435 176.094 -0.217 0.000 1.036 55 V CA -0.218 61.819 62.300 -0.439 0.000 0.821 55 V CB 0.409 31.979 31.823 -0.422 0.000 1.052 55 V HN 0.884 nan 8.190 nan 0.000 0.462 56 D N 2.236 122.491 120.400 -0.242 0.000 2.838 56 D HA 0.177 4.817 4.640 -0.001 0.000 0.334 56 D C 0.650 177.008 176.300 0.096 0.000 1.315 56 D CA 0.146 54.173 54.000 0.045 0.000 0.917 56 D CB 1.348 42.174 40.800 0.043 0.000 1.435 56 D HN 0.243 nan 8.370 nan 0.000 0.517 57 T N -2.685 112.014 114.554 0.241 0.000 3.272 57 T HA 0.180 4.530 4.350 -0.001 0.000 0.250 57 T C 0.156 174.983 174.700 0.211 0.000 1.082 57 T CA -0.192 62.078 62.100 0.283 0.000 0.968 57 T CB -0.641 68.387 68.868 0.266 0.000 1.015 57 T HN 0.340 nan 8.240 nan 0.000 0.563 58 N N 1.176 119.963 118.700 0.145 0.000 2.214 58 N HA 0.123 4.863 4.740 -0.001 0.000 0.214 58 N C -0.060 175.549 175.510 0.164 0.000 1.132 58 N CA -0.107 53.048 53.050 0.175 0.000 0.856 58 N CB 0.463 39.023 38.487 0.120 0.000 1.020 58 N HN 0.442 nan 8.380 nan 0.000 0.509 59 Q N 0.799 120.645 119.800 0.076 0.000 2.256 59 Q HA 0.339 4.679 4.340 -0.001 0.000 0.232 59 Q C -0.356 175.670 176.000 0.044 0.000 0.965 59 Q CA -0.302 55.484 55.803 -0.028 0.000 0.908 59 Q CB 1.005 29.704 28.738 -0.065 0.000 1.209 59 Q HN 0.305 nan 8.270 nan 0.000 0.489 60 Y N -2.235 118.055 120.300 -0.017 0.000 2.662 60 Y HA 0.633 5.183 4.550 -0.000 0.000 0.334 60 Y C -1.637 174.007 175.900 -0.427 0.000 1.185 60 Y CA -1.224 56.704 58.100 -0.286 0.000 1.074 60 Y CB 0.891 38.840 38.460 -0.851 0.000 1.330 60 Y HN 0.548 nan 8.280 nan 0.000 0.458 61 I N 2.898 123.306 120.570 -0.271 0.000 2.465 61 I HA 0.736 4.906 4.170 -0.001 0.000 0.291 61 I C -1.569 174.514 176.117 -0.056 0.000 1.014 61 I CA -1.158 59.879 61.300 -0.439 0.000 1.093 61 I CB 1.549 39.115 38.000 -0.724 0.000 1.267 61 I HN 0.760 nan 8.210 nan 0.000 0.431 62 V N 7.639 127.541 119.914 -0.021 0.000 2.555 62 V HA 0.854 4.974 4.120 -0.001 0.000 0.302 62 V C -0.303 175.804 176.094 0.022 0.000 1.038 62 V CA -0.201 62.133 62.300 0.057 0.000 0.887 62 V CB 1.657 33.529 31.823 0.081 0.000 0.991 62 V HN 0.839 nan 8.190 nan 0.000 0.434 63 A N 4.751 127.578 122.820 0.011 0.000 2.288 63 A HA 0.873 5.193 4.320 -0.001 0.000 0.320 63 A C 0.172 177.766 177.584 0.017 0.000 1.217 63 A CA 0.027 52.061 52.037 -0.004 0.000 0.840 63 A CB 1.103 20.065 19.000 -0.064 0.000 1.179 63 A HN 1.501 nan 8.150 nan 0.000 0.504 64 G N 0.610 109.463 108.800 0.088 0.000 2.478 64 G HA2 0.510 4.470 3.960 -0.001 0.000 0.317 64 G HA3 0.510 4.470 3.960 -0.001 0.000 0.317 64 G C -0.764 174.194 174.900 0.097 0.000 1.259 64 G CA -0.286 44.877 45.100 0.105 0.000 0.933 64 G HN 0.817 nan 8.290 nan 0.000 0.478 65 C N 1.718 121.066 119.300 0.080 0.000 2.417 65 C HA 0.399 4.859 4.460 -0.001 0.000 0.324 65 C C 1.405 176.421 174.990 0.043 0.000 1.240 65 C CA -0.512 58.544 59.018 0.063 0.000 1.632 65 C CB 1.581 29.359 27.740 0.063 0.000 2.241 65 C HN 0.936 nan 8.230 nan 0.000 0.499 66 E N 0.676 120.894 120.200 0.030 0.000 2.285 66 E HA -0.014 4.336 4.350 -0.001 0.000 0.194 66 E C 0.035 176.642 176.600 0.011 0.000 0.997 66 E CA 0.826 57.236 56.400 0.018 0.000 0.845 66 E CB 0.270 29.977 29.700 0.012 0.000 0.782 66 E HN 0.493 nan 8.360 nan 0.000 0.491 67 V N 3.420 123.339 119.914 0.008 0.000 2.370 67 V HA 0.182 4.302 4.120 -0.001 0.000 0.279 67 V C -2.278 173.813 176.094 -0.005 0.000 1.029 67 V CA -2.098 60.201 62.300 -0.001 0.000 0.870 67 V CB 1.119 32.937 31.823 -0.008 0.000 0.984 67 V HN -0.036 nan 8.190 nan 0.000 0.451 68 P HA 0.213 nan 4.420 nan 0.000 0.267 68 P C -0.488 176.792 177.300 -0.033 0.000 1.200 68 P CA 0.041 63.142 63.100 0.002 0.000 0.772 68 P CB 0.511 32.211 31.700 0.001 0.000 0.855 69 R N 0.936 121.409 120.500 -0.046 0.000 2.867 69 R HA 0.522 4.861 4.340 -0.001 0.000 0.268 69 R C -0.658 175.560 176.300 -0.136 0.000 1.014 69 R CA -0.666 55.324 56.100 -0.183 0.000 0.946 69 R CB 0.930 30.930 30.300 -0.500 0.000 1.208 69 R HN 0.252 nan 8.270 nan 0.000 0.477 70 T N 2.383 116.839 114.554 -0.163 0.000 2.781 70 T HA 0.373 4.722 4.350 -0.001 0.000 0.305 70 T C -0.420 174.223 174.700 -0.096 0.000 1.001 70 T CA -0.231 61.830 62.100 -0.064 0.000 0.950 70 T CB -0.240 68.614 68.868 -0.023 0.000 0.955 70 T HN 0.167 nan 8.240 nan 0.000 0.471 71 F N 4.108 124.041 119.950 -0.027 0.000 2.444 71 F HA 0.256 4.782 4.527 -0.001 0.000 0.360 71 F C 1.506 177.436 175.800 0.218 0.000 1.106 71 F CA -0.737 57.309 58.000 0.078 0.000 1.170 71 F CB 0.872 39.852 39.000 -0.033 0.000 1.113 71 F HN 0.421 nan 8.300 nan 0.000 0.521 72 M N 2.007 121.843 119.600 0.393 0.000 2.552 72 M HA 0.120 4.599 4.480 -0.001 0.000 0.264 72 M C 0.271 176.671 176.300 0.167 0.000 1.159 72 M CA 0.592 56.092 55.300 0.333 0.000 1.176 72 M CB -0.183 32.565 32.600 0.247 0.000 1.327 72 M HN 0.550 nan 8.290 nan 0.000 0.481 73 C N 0.196 119.529 119.300 0.055 0.000 3.082 73 C HA 0.706 5.166 4.460 -0.001 0.000 0.324 73 C C -1.237 173.739 174.990 -0.023 0.000 1.210 73 C CA -0.841 57.889 59.018 -0.481 0.000 1.366 73 C CB 1.374 28.451 27.740 -1.105 0.000 1.756 73 C HN 0.189 nan 8.230 nan 0.000 0.485 74 V N 5.122 124.890 119.914 -0.243 0.000 2.540 74 V HA 0.880 5.000 4.120 -0.001 0.000 0.302 74 V C 0.114 176.167 176.094 -0.068 0.000 1.035 74 V CA 0.331 62.601 62.300 -0.050 0.000 0.873 74 V CB 1.524 33.396 31.823 0.081 0.000 0.992 74 V HN 1.461 nan 8.190 nan 0.000 0.428 75 A N 6.664 129.463 122.820 -0.036 0.000 2.304 75 A HA 0.853 5.172 4.320 -0.001 0.000 0.323 75 A C -1.082 176.451 177.584 -0.086 0.000 1.195 75 A CA -0.532 51.513 52.037 0.013 0.000 0.826 75 A CB 1.326 20.424 19.000 0.164 0.000 1.184 75 A HN 0.980 nan 8.150 nan 0.000 0.496 76 L N 1.195 122.394 121.223 -0.039 0.000 2.330 76 L HA 0.717 5.057 4.340 -0.001 0.000 0.271 76 L C -0.165 176.706 176.870 0.003 0.000 1.013 76 L CA -0.067 54.735 54.840 -0.063 0.000 0.816 76 L CB 1.919 43.938 42.059 -0.067 0.000 1.287 76 L HN 0.862 nan 8.230 nan 0.000 0.435 77 Q N 1.017 120.826 119.800 0.014 0.000 2.391 77 Q HA 0.582 4.921 4.340 -0.001 0.000 0.279 77 Q C -0.720 175.326 176.000 0.076 0.000 1.028 77 Q CA -0.568 55.254 55.803 0.032 0.000 0.836 77 Q CB 1.864 30.622 28.738 0.032 0.000 1.414 77 Q HN 0.869 nan 8.270 nan 0.000 0.397 78 G N 1.376 110.228 108.800 0.085 0.000 2.588 78 G HA2 0.226 4.185 3.960 -0.001 0.000 0.278 78 G HA3 0.226 4.185 3.960 -0.001 0.000 0.278 78 G C -0.718 174.280 174.900 0.163 0.000 1.307 78 G CA -0.475 44.738 45.100 0.189 0.000 1.016 78 G HN 0.657 nan 8.290 nan 0.000 0.503 79 R N -0.495 120.126 120.500 0.201 0.000 2.389 79 R HA 0.297 4.636 4.340 -0.001 0.000 0.295 79 R C 1.524 177.902 176.300 0.131 0.000 1.075 79 R CA 0.380 56.563 56.100 0.138 0.000 1.005 79 R CB 0.558 30.919 30.300 0.102 0.000 0.987 79 R HN 0.485 nan 8.270 nan 0.000 0.452 80 G N 2.770 111.634 108.800 0.108 0.000 2.421 80 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.217 80 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.217 80 G C 0.618 175.559 174.900 0.069 0.000 1.143 80 G CA 0.773 45.923 45.100 0.083 0.000 0.784 80 G HN 0.869 nan 8.290 nan 0.000 0.541 81 D N -0.453 119.985 120.400 0.064 0.000 2.433 81 D HA 0.453 5.092 4.640 -0.001 0.000 0.211 81 D C 0.672 176.998 176.300 0.043 0.000 1.114 81 D CA 0.501 54.526 54.000 0.043 0.000 0.837 81 D CB 0.529 41.345 40.800 0.027 0.000 0.984 81 D HN 0.293 nan 8.370 nan 0.000 0.505 82 A N 0.166 123.024 122.820 0.062 0.000 2.612 82 A HA 0.402 4.722 4.320 -0.001 0.000 0.293 82 A C -1.492 176.159 177.584 0.112 0.000 1.075 82 A CA -0.756 51.313 52.037 0.053 0.000 0.680 82 A CB 1.218 20.216 19.000 -0.002 0.000 1.279 82 A HN -0.110 nan 8.150 nan 0.000 0.411 83 D N 1.989 122.447 120.400 0.097 0.000 2.688 83 D HA 0.307 4.947 4.640 -0.001 0.000 0.228 83 D C -0.353 175.851 176.300 -0.160 0.000 1.116 83 D CA 0.853 54.940 54.000 0.145 0.000 1.023 83 D CB 0.016 40.879 40.800 0.104 0.000 1.100 83 D HN 0.444 nan 8.370 nan 0.000 0.487 84 Q N 0.779 120.581 119.800 0.004 0.000 2.347 84 Q HA 0.665 5.005 4.340 -0.001 0.000 0.271 84 Q C -0.961 175.152 176.000 0.188 0.000 1.064 84 Q CA -1.101 54.633 55.803 -0.114 0.000 0.800 84 Q CB 2.401 31.110 28.738 -0.049 0.000 1.304 84 Q HN 0.366 nan 8.270 nan 0.000 0.438 85 W N -0.833 120.521 121.300 0.090 0.000 3.161 85 W HA 0.612 5.271 4.660 -0.001 0.000 0.314 85 W C -2.212 174.398 176.519 0.152 0.000 1.245 85 W CA -0.959 56.441 57.345 0.092 0.000 1.191 85 W CB 0.161 29.668 29.460 0.079 0.000 1.392 85 W HN 0.274 nan 8.180 nan 0.000 0.568 86 V N 2.663 122.841 119.914 0.441 0.000 2.350 86 V HA 0.263 4.383 4.120 -0.001 0.000 0.276 86 V C 1.058 177.416 176.094 0.439 0.000 1.028 86 V CA 0.317 62.853 62.300 0.392 0.000 0.860 86 V CB 1.066 33.070 31.823 0.301 0.000 0.990 86 V HN 0.814 nan 8.190 nan 0.000 0.453 87 T N 0.411 115.205 114.554 0.399 0.000 3.014 87 T HA 0.096 4.446 4.350 -0.001 0.000 0.263 87 T C 0.683 175.538 174.700 0.258 0.000 1.078 87 T CA 0.624 62.923 62.100 0.332 0.000 1.135 87 T CB 0.128 69.147 68.868 0.252 0.000 0.895 87 T HN 0.788 nan 8.240 nan 0.000 0.480 88 S N 0.165 116.033 115.700 0.281 0.000 2.565 88 S HA 0.674 5.143 4.470 -0.001 0.000 0.269 88 S C -1.619 173.193 174.600 0.354 0.000 1.153 88 S CA -1.188 57.143 58.200 0.219 0.000 0.835 88 S CB 1.633 64.880 63.200 0.079 0.000 1.122 88 S HN 0.723 nan 8.310 nan 0.000 0.462 89 Y N -0.894 119.507 120.300 0.168 0.000 2.656 89 Y HA 0.789 5.339 4.550 -0.000 0.000 0.334 89 Y C -1.072 174.953 175.900 0.208 0.000 1.179 89 Y CA -1.253 56.976 58.100 0.214 0.000 1.050 89 Y CB 0.660 39.260 38.460 0.233 0.000 1.308 89 Y HN 1.007 nan 8.280 nan 0.000 0.456 90 K N 1.928 122.537 120.400 0.349 0.000 2.185 90 K HA 0.782 5.102 4.320 -0.001 0.000 0.240 90 K C -1.327 175.564 176.600 0.485 0.000 0.983 90 K CA -0.759 55.705 56.287 0.295 0.000 0.873 90 K CB 2.023 34.638 32.500 0.192 0.000 1.118 90 K HN 0.651 nan 8.250 nan 0.000 0.441 91 I N 2.157 123.003 120.570 0.460 0.000 2.406 91 I HA 0.354 4.524 4.170 -0.001 0.000 0.290 91 I C -0.248 176.114 176.117 0.408 0.000 0.999 91 I CA -0.704 60.901 61.300 0.509 0.000 1.124 91 I CB 1.624 39.954 38.000 0.550 0.000 1.289 91 I HN 0.724 nan 8.210 nan 0.000 0.441 92 R N 5.830 126.558 120.500 0.380 0.000 2.832 92 R HA 0.752 5.092 4.340 -0.001 0.000 0.271 92 R C -1.466 175.106 176.300 0.453 0.000 0.996 92 R CA -0.814 55.489 56.100 0.339 0.000 0.977 92 R CB 2.581 33.007 30.300 0.209 0.000 1.168 92 R HN 0.578 nan 8.270 nan 0.000 0.482 93 Y N -2.759 117.640 120.300 0.165 0.000 2.624 93 Y HA 0.663 5.213 4.550 -0.001 0.000 0.334 93 Y C -1.218 174.188 175.900 -0.824 0.000 1.155 93 Y CA -1.036 56.839 58.100 -0.375 0.000 1.046 93 Y CB 1.876 40.124 38.460 -0.353 0.000 1.316 93 Y HN 0.521 nan 8.280 nan 0.000 0.457 94 S N 1.543 116.620 115.700 -1.038 0.000 2.548 94 S HA 0.501 4.971 4.470 -0.001 0.000 0.276 94 S C -0.794 173.585 174.600 -0.368 0.000 1.129 94 S CA -0.591 57.052 58.200 -0.929 0.000 0.931 94 S CB 1.692 63.829 63.200 -1.773 0.000 1.068 94 S HN 0.934 nan 8.310 nan 0.000 0.480 95 L N 3.705 124.853 121.223 -0.125 0.000 2.200 95 L HA 0.369 4.708 4.340 -0.001 0.000 0.200 95 L C 1.683 178.516 176.870 -0.061 0.000 1.072 95 L CA 1.940 56.751 54.840 -0.048 0.000 0.787 95 L CB -0.365 41.708 42.059 0.024 0.000 0.957 95 L HN 0.847 nan 8.230 nan 0.000 0.459 96 D N -2.055 118.313 120.400 -0.054 0.000 2.339 96 D HA -0.042 4.598 4.640 -0.001 0.000 0.217 96 D C 0.456 176.732 176.300 -0.041 0.000 1.050 96 D CA 0.348 54.330 54.000 -0.031 0.000 0.856 96 D CB -0.677 40.124 40.800 0.002 0.000 0.922 96 D HN 0.536 nan 8.370 nan 0.000 0.518 97 N N -1.514 117.125 118.700 -0.102 0.000 2.782 97 N HA -0.175 4.565 4.740 -0.001 0.000 0.251 97 N C 0.225 175.775 175.510 0.066 0.000 1.101 97 N CA 0.586 53.625 53.050 -0.018 0.000 0.764 97 N CB -1.066 37.439 38.487 0.030 0.000 1.122 97 N HN 0.167 nan 8.380 nan 0.000 0.561 98 V N -1.895 118.031 119.914 0.020 0.000 2.950 98 V HA 0.171 4.291 4.120 -0.001 0.000 0.231 98 V C 0.828 176.950 176.094 0.047 0.000 1.205 98 V CA 0.793 63.120 62.300 0.045 0.000 1.239 98 V CB 0.787 32.620 31.823 0.017 0.000 1.050 98 V HN 0.156 nan 8.190 nan 0.000 0.498 99 S N -0.114 115.554 115.700 -0.053 0.000 2.508 99 S HA 0.488 4.958 4.470 -0.001 0.000 0.284 99 S C -1.347 173.001 174.600 -0.420 0.000 1.192 99 S CA -0.391 57.686 58.200 -0.206 0.000 1.070 99 S CB 0.873 63.914 63.200 -0.265 0.000 1.004 99 S HN 0.348 nan 8.310 nan 0.000 0.493 100 W N 2.119 123.031 121.300 -0.646 0.000 2.570 100 W HA 0.687 5.347 4.660 -0.000 0.000 0.337 100 W C -0.787 175.093 176.519 -1.066 0.000 1.067 100 W CA -0.656 56.302 57.345 -0.645 0.000 1.229 100 W CB 0.791 30.024 29.460 -0.379 0.000 1.355 100 W HN 0.503 nan 8.180 nan 0.000 0.555 101 F N 0.702 120.456 119.950 -0.327 0.000 2.593 101 F HA 0.433 4.960 4.527 -0.000 0.000 0.320 101 F C 0.048 175.602 175.800 -0.410 0.000 1.060 101 F CA -1.320 56.405 58.000 -0.458 0.000 0.940 101 F CB 1.665 40.218 39.000 -0.745 0.000 1.268 101 F HN 0.103 nan 8.300 nan 0.000 0.475 102 E N 0.814 121.026 120.200 0.020 0.000 2.158 102 E HA 0.153 4.502 4.350 -0.001 0.000 0.271 102 E C -1.473 175.291 176.600 0.273 0.000 0.911 102 E CA -0.915 55.553 56.400 0.112 0.000 0.767 102 E CB 2.096 31.837 29.700 0.068 0.000 1.120 102 E HN 0.599 nan 8.360 nan 0.000 0.405 103 Y N 2.869 123.342 120.300 0.289 0.000 2.712 103 Y HA -0.131 4.418 4.550 -0.001 0.000 0.333 103 Y C 0.682 176.692 175.900 0.182 0.000 1.225 103 Y CA 0.394 58.667 58.100 0.288 0.000 1.499 103 Y CB 0.278 38.914 38.460 0.294 0.000 1.288 103 Y HN 0.666 nan 8.280 nan 0.000 0.575 104 R N 3.224 123.537 120.500 -0.311 0.000 3.627 104 R HA -0.367 3.973 4.340 -0.001 0.000 0.281 104 R C 0.298 176.540 176.300 -0.096 0.000 1.140 104 R CA 0.904 56.821 56.100 -0.305 0.000 0.761 104 R CB -1.970 28.041 30.300 -0.482 0.000 1.181 104 R HN 0.888 nan 8.270 nan 0.000 0.472 105 N N -1.151 117.546 118.700 -0.006 0.000 2.714 105 N HA -0.228 4.512 4.740 -0.001 0.000 0.250 105 N C 0.717 176.237 175.510 0.016 0.000 1.117 105 N CA 2.531 55.594 53.050 0.022 0.000 0.719 105 N CB -1.103 37.388 38.487 0.007 0.000 1.081 105 N HN 0.921 nan 8.380 nan 0.000 0.557 106 G N -3.204 105.613 108.800 0.028 0.000 2.179 106 G HA2 0.018 3.977 3.960 -0.001 0.000 0.220 106 G HA3 0.018 3.977 3.960 -0.001 0.000 0.220 106 G C 0.332 175.244 174.900 0.019 0.000 0.990 106 G CA 0.642 45.761 45.100 0.032 0.000 0.646 106 G HN 1.291 nan 8.290 nan 0.000 0.517 107 A N 0.352 123.161 122.820 -0.019 0.000 2.425 107 A HA 0.809 5.128 4.320 -0.001 0.000 0.242 107 A C 1.142 178.706 177.584 -0.034 0.000 1.077 107 A CA 1.034 53.052 52.037 -0.033 0.000 0.781 107 A CB 0.312 19.275 19.000 -0.062 0.000 1.020 107 A HN 2.119 nan 8.150 nan 0.000 0.494 108 A N 1.017 123.815 122.820 -0.036 0.000 2.445 108 A HA 0.498 4.818 4.320 -0.001 0.000 0.242 108 A C 0.106 177.598 177.584 -0.154 0.000 1.075 108 A CA -0.089 51.908 52.037 -0.068 0.000 0.777 108 A CB -0.055 18.922 19.000 -0.040 0.000 1.013 108 A HN 1.111 nan 8.150 nan 0.000 0.493 109 V N 1.493 121.205 119.914 -0.336 0.000 2.581 109 V HA 0.346 4.466 4.120 -0.001 0.000 0.303 109 V C 0.541 176.359 176.094 -0.461 0.000 1.041 109 V CA -0.547 61.437 62.300 -0.526 0.000 0.907 109 V CB 1.826 33.083 31.823 -0.945 0.000 0.994 109 V HN 0.933 nan 8.190 nan 0.000 0.442 110 T N 3.995 118.415 114.554 -0.223 0.000 2.799 110 T HA 0.379 4.728 4.350 -0.001 0.000 0.296 110 T C 0.768 175.515 174.700 0.079 0.000 0.947 110 T CA 0.482 62.563 62.100 -0.032 0.000 1.141 110 T CB 1.007 69.897 68.868 0.036 0.000 0.891 110 T HN 0.965 nan 8.240 nan 0.000 0.533 111 G N 2.200 111.117 108.800 0.195 0.000 2.928 111 G HA2 0.583 4.543 3.960 -0.001 0.000 0.163 111 G HA3 0.583 4.543 3.960 -0.001 0.000 0.163 111 G C 0.217 175.237 174.900 0.200 0.000 1.573 111 G CA -0.116 45.190 45.100 0.343 0.000 1.084 111 G HN 0.797 nan 8.290 nan 0.000 0.569 112 V N -3.485 116.535 119.914 0.177 0.000 3.177 112 V HA 0.819 4.938 4.120 -0.001 0.000 0.319 112 V C 0.622 176.663 176.094 -0.087 0.000 1.125 112 V CA 0.398 62.707 62.300 0.015 0.000 1.029 112 V CB 1.513 33.309 31.823 -0.045 0.000 1.119 112 V HN 1.032 nan 8.190 nan 0.000 0.452 113 T N -2.310 112.009 114.554 -0.392 0.000 3.144 113 T HA 0.404 4.754 4.350 -0.001 0.000 0.290 113 T C -0.146 173.842 174.700 -1.186 0.000 0.966 113 T CA 0.497 62.310 62.100 -0.479 0.000 0.907 113 T CB -0.563 68.212 68.868 -0.154 0.000 1.152 113 T HN 1.154 nan 8.240 nan 0.000 0.532 114 D N -0.272 119.169 120.400 -1.597 0.000 2.838 114 D HA 0.351 4.990 4.640 -0.001 0.000 0.334 114 D C 0.865 176.610 176.300 -0.926 0.000 1.315 114 D CA -0.965 52.103 54.000 -1.554 0.000 0.917 114 D CB 0.720 41.139 40.800 -0.633 0.000 1.435 114 D HN -0.127 nan 8.370 nan 0.000 0.517 115 R N -0.866 119.417 120.500 -0.361 0.000 2.062 115 R HA 0.128 4.467 4.340 -0.001 0.000 0.229 115 R C 0.844 177.123 176.300 -0.036 0.000 1.128 115 R CA 1.128 57.218 56.100 -0.017 0.000 0.960 115 R CB -0.204 30.137 30.300 0.069 0.000 0.855 115 R HN 0.434 nan 8.270 nan 0.000 0.432 116 N N -0.723 117.931 118.700 -0.076 0.000 2.257 116 N HA 0.025 4.765 4.740 -0.001 0.000 0.200 116 N C -0.356 175.126 175.510 -0.048 0.000 1.163 116 N CA 0.288 53.316 53.050 -0.037 0.000 0.891 116 N CB 1.011 39.486 38.487 -0.021 0.000 1.067 116 N HN -0.013 nan 8.380 nan 0.000 0.497 117 T N 2.053 116.555 114.554 -0.087 0.000 2.752 117 T HA 0.214 4.563 4.350 -0.001 0.000 0.295 117 T C 0.589 175.260 174.700 -0.048 0.000 0.923 117 T CA -0.128 61.932 62.100 -0.066 0.000 1.112 117 T CB 1.439 70.255 68.868 -0.086 0.000 0.884 117 T HN -0.229 nan 8.240 nan 0.000 0.525 118 V N 4.759 124.664 119.914 -0.015 0.000 2.637 118 V HA 0.154 4.274 4.120 -0.001 0.000 0.296 118 V C 0.393 176.494 176.094 0.012 0.000 1.046 118 V CA -0.362 61.941 62.300 0.006 0.000 1.066 118 V CB 1.159 32.997 31.823 0.024 0.000 0.968 118 V HN 0.633 nan 8.190 nan 0.000 0.483 119 V N 5.211 125.143 119.914 0.031 0.000 2.350 119 V HA 0.370 4.490 4.120 -0.001 0.000 0.285 119 V C -0.009 176.127 176.094 0.070 0.000 1.014 119 V CA -0.914 61.420 62.300 0.056 0.000 0.831 119 V CB 1.518 33.390 31.823 0.081 0.000 1.000 119 V HN 0.846 nan 8.190 nan 0.000 0.433 120 N N 2.677 121.405 118.700 0.047 0.000 2.488 120 N HA 0.266 5.006 4.740 -0.001 0.000 0.274 120 N C -0.576 174.959 175.510 0.042 0.000 1.111 120 N CA -0.192 52.849 53.050 -0.014 0.000 0.974 120 N CB 0.806 39.264 38.487 -0.049 0.000 1.089 120 N HN 0.778 nan 8.380 nan 0.000 0.465 121 H N 1.825 120.808 119.070 -0.146 0.000 2.638 121 H HA 0.344 4.899 4.556 -0.001 0.000 0.317 121 H C -1.091 173.984 175.328 -0.423 0.000 1.006 121 H CA -0.586 55.371 56.048 -0.150 0.000 1.222 121 H CB -0.041 29.657 29.762 -0.106 0.000 1.419 121 H HN 0.317 nan 8.280 nan 0.000 0.489 122 F N 5.628 125.188 119.950 -0.650 0.000 2.444 122 F HA 0.189 4.716 4.527 -0.000 0.000 0.360 122 F C -0.024 175.399 175.800 -0.628 0.000 1.106 122 F CA -0.252 57.438 58.000 -0.517 0.000 1.170 122 F CB 0.098 38.941 39.000 -0.261 0.000 1.113 122 F HN 0.486 nan 8.300 nan 0.000 0.521 123 F N 3.285 123.190 119.950 -0.075 0.000 2.602 123 F HA -0.054 4.472 4.527 -0.001 0.000 0.367 123 F C 1.632 177.525 175.800 0.154 0.000 1.126 123 F CA -0.064 57.938 58.000 0.003 0.000 1.321 123 F CB 0.260 39.187 39.000 -0.120 0.000 1.094 123 F HN 0.522 nan 8.300 nan 0.000 0.594 124 D N 0.268 120.992 120.400 0.541 0.000 2.133 124 D HA -0.137 4.502 4.640 -0.001 0.000 0.195 124 D C 1.024 177.477 176.300 0.255 0.000 0.997 124 D CA 1.875 56.080 54.000 0.341 0.000 0.840 124 D CB -0.236 40.765 40.800 0.335 0.000 0.947 124 D HN 0.565 nan 8.370 nan 0.000 0.452 125 T N -2.217 112.513 114.554 0.292 0.000 2.893 125 T HA 0.523 4.873 4.350 -0.001 0.000 0.293 125 T C -3.031 171.773 174.700 0.174 0.000 1.027 125 T CA -2.100 60.111 62.100 0.185 0.000 0.988 125 T CB 2.583 71.524 68.868 0.122 0.000 1.043 125 T HN -0.344 nan 8.240 nan 0.000 0.461 126 P HA 0.249 nan 4.420 nan 0.000 0.264 126 P C -0.601 176.675 177.300 -0.039 0.000 1.183 126 P CA -0.146 63.023 63.100 0.115 0.000 0.763 126 P CB 0.248 32.015 31.700 0.112 0.000 0.807 127 I N 3.196 123.657 120.570 -0.182 0.000 2.331 127 I HA 0.291 4.460 4.170 -0.001 0.000 0.292 127 I C 0.888 176.893 176.117 -0.187 0.000 0.998 127 I CA -0.732 60.319 61.300 -0.415 0.000 1.267 127 I CB 1.106 38.517 38.000 -0.983 0.000 1.386 127 I HN 0.165 nan 8.210 nan 0.000 0.476 128 R N 5.685 126.088 120.500 -0.162 0.000 2.202 128 R HA 0.742 5.081 4.340 -0.001 0.000 0.334 128 R C -1.079 175.201 176.300 -0.034 0.000 1.036 128 R CA -0.055 56.021 56.100 -0.040 0.000 0.878 128 R CB 0.813 31.094 30.300 -0.031 0.000 1.067 128 R HN 0.779 nan 8.270 nan 0.000 0.457 129 A N 3.738 126.602 122.820 0.072 0.000 2.610 129 A HA 0.460 4.780 4.320 -0.001 0.000 0.291 129 A C -0.282 177.376 177.584 0.124 0.000 1.086 129 A CA -0.776 51.284 52.037 0.037 0.000 0.677 129 A CB 1.505 20.415 19.000 -0.150 0.000 1.278 129 A HN 0.779 nan 8.150 nan 0.000 0.414 130 R N -0.121 120.383 120.500 0.006 0.000 2.103 130 R HA 0.279 4.618 4.340 -0.001 0.000 0.212 130 R C -0.010 176.288 176.300 -0.003 0.000 1.107 130 R CA 1.057 57.170 56.100 0.023 0.000 1.025 130 R CB 0.181 30.470 30.300 -0.019 0.000 0.929 130 R HN 0.622 nan 8.270 nan 0.000 0.456 131 S N 0.125 115.729 115.700 -0.160 0.000 2.536 131 S HA 0.536 5.006 4.470 -0.001 0.000 0.298 131 S C -0.953 173.451 174.600 -0.328 0.000 1.083 131 S CA -0.625 57.484 58.200 -0.150 0.000 0.995 131 S CB 2.369 65.580 63.200 0.018 0.000 1.058 131 S HN 0.165 nan 8.310 nan 0.000 0.488 132 I N 1.507 121.922 120.570 -0.259 0.000 2.722 132 I HA 0.753 4.922 4.170 -0.001 0.000 0.295 132 I C -1.504 174.596 176.117 -0.030 0.000 1.161 132 I CA -0.571 60.542 61.300 -0.312 0.000 1.032 132 I CB 1.654 39.063 38.000 -0.986 0.000 1.244 132 I HN 0.771 nan 8.210 nan 0.000 0.421 133 A N 7.529 130.497 122.820 0.245 0.000 2.422 133 A HA 0.747 5.067 4.320 -0.001 0.000 0.302 133 A C -1.282 176.574 177.584 0.454 0.000 1.041 133 A CA -0.485 51.741 52.037 0.316 0.000 0.708 133 A CB 1.242 20.415 19.000 0.287 0.000 1.257 133 A HN 0.600 nan 8.150 nan 0.000 0.414 134 I N 3.034 123.830 120.570 0.377 0.000 2.315 134 I HA 0.257 4.427 4.170 -0.001 0.000 0.291 134 I C -0.315 175.987 176.117 0.308 0.000 1.006 134 I CA -0.109 61.413 61.300 0.369 0.000 1.265 134 I CB 0.783 38.871 38.000 0.146 0.000 1.387 134 I HN 0.595 nan 8.210 nan 0.000 0.475 135 H N 6.966 126.251 119.070 0.359 0.000 2.725 135 H HA 0.280 4.836 4.556 -0.000 0.000 0.283 135 H C -2.389 173.155 175.328 0.361 0.000 1.110 135 H CA -1.878 54.371 56.048 0.337 0.000 1.289 135 H CB 1.101 31.023 29.762 0.267 0.000 1.400 135 H HN 0.227 nan 8.280 nan 0.000 0.493 136 P HA -0.029 nan 4.420 nan 0.000 0.264 136 P C 0.592 178.166 177.300 0.456 0.000 1.193 136 P CA 0.330 63.674 63.100 0.406 0.000 0.763 136 P CB 1.130 32.982 31.700 0.252 0.000 0.810 137 L N 1.286 122.783 121.223 0.457 0.000 2.467 137 L HA 0.192 4.531 4.340 -0.001 0.000 0.213 137 L C 0.982 178.007 176.870 0.258 0.000 1.053 137 L CA 0.699 55.754 54.840 0.359 0.000 0.847 137 L CB -0.063 42.124 42.059 0.213 0.000 1.075 137 L HN 0.414 nan 8.230 nan 0.000 0.479 138 T N -2.487 112.195 114.554 0.212 0.000 2.916 138 T HA 0.541 4.891 4.350 -0.001 0.000 0.305 138 T C -1.483 173.290 174.700 0.121 0.000 1.119 138 T CA -0.637 61.361 62.100 -0.171 0.000 1.008 138 T CB 2.122 70.899 68.868 -0.151 0.000 1.129 138 T HN 0.237 nan 8.240 nan 0.000 0.480 139 W N 0.661 121.960 121.300 -0.001 0.000 3.074 139 W HA 0.758 5.418 4.660 0.001 0.000 0.332 139 W C -1.532 174.891 176.519 -0.159 0.000 1.253 139 W CA -1.064 56.249 57.345 -0.053 0.000 1.180 139 W CB 0.988 30.395 29.460 -0.088 0.000 1.445 139 W HN 0.815 nan 8.180 nan 0.000 0.573 140 N N 0.525 119.142 118.700 -0.139 0.000 2.417 140 N HA 0.493 5.233 4.740 -0.001 0.000 0.274 140 N C 0.762 176.085 175.510 -0.312 0.000 0.987 140 N CA 0.767 53.562 53.050 -0.425 0.000 0.912 140 N CB 1.633 39.456 38.487 -1.106 0.000 1.177 140 N HN 1.207 nan 8.380 nan 0.000 0.490 141 G N 2.074 110.800 108.800 -0.123 0.000 3.444 141 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.222 141 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.222 141 G C -0.042 174.919 174.900 0.102 0.000 1.358 141 G CA 0.853 45.917 45.100 -0.061 0.000 0.880 141 G HN 0.912 nan 8.290 nan 0.000 0.555 142 H N -1.174 117.860 119.070 -0.059 0.000 2.950 142 H HA 0.593 5.149 4.556 -0.001 0.000 0.307 142 H C -0.825 174.284 175.328 -0.365 0.000 1.403 142 H CA -0.723 55.187 56.048 -0.230 0.000 1.145 142 H CB 0.742 30.331 29.762 -0.289 0.000 1.844 142 H HN 0.299 nan 8.280 nan 0.000 0.515 143 I N 3.161 123.195 120.570 -0.893 0.000 2.311 143 I HA 0.234 4.404 4.170 -0.001 0.000 0.297 143 I C -0.559 175.272 176.117 -0.477 0.000 1.131 143 I CA 0.490 61.349 61.300 -0.734 0.000 1.289 143 I CB -0.015 37.368 38.000 -1.028 0.000 1.446 143 I HN 0.320 nan 8.210 nan 0.000 0.524 144 S N 7.180 122.743 115.700 -0.228 0.000 2.575 144 S HA 0.824 5.294 4.470 -0.001 0.000 0.278 144 S C -0.730 173.858 174.600 -0.020 0.000 1.139 144 S CA -0.690 57.412 58.200 -0.164 0.000 0.954 144 S CB 2.217 65.380 63.200 -0.062 0.000 1.054 144 S HN 0.448 nan 8.310 nan 0.000 0.483 145 L N 0.076 121.314 121.223 0.026 0.000 2.775 145 L HA 0.787 5.127 4.340 -0.001 0.000 0.263 145 L C -1.194 175.754 176.870 0.130 0.000 1.017 145 L CA -0.972 53.934 54.840 0.111 0.000 0.891 145 L CB 1.432 43.568 42.059 0.128 0.000 1.482 145 L HN 0.524 nan 8.230 nan 0.000 0.410 146 R N 0.168 120.723 120.500 0.092 0.000 2.803 146 R HA 0.958 5.298 4.340 -0.001 0.000 0.276 146 R C -1.146 175.157 176.300 0.005 0.000 0.978 146 R CA -0.312 55.828 56.100 0.067 0.000 0.939 146 R CB 2.063 32.414 30.300 0.085 0.000 1.179 146 R HN 1.085 nan 8.270 nan 0.000 0.472 147 C N -0.743 118.531 119.300 -0.043 0.000 3.318 147 C HA 0.826 5.286 4.460 -0.001 0.000 0.322 147 C C -1.284 173.586 174.990 -0.201 0.000 1.398 147 C CA -0.828 58.095 59.018 -0.160 0.000 1.339 147 C CB 1.743 29.324 27.740 -0.265 0.000 1.668 147 C HN 0.883 nan 8.230 nan 0.000 0.462 148 E N -0.389 119.609 120.200 -0.336 0.000 2.390 148 E HA 0.776 5.126 4.350 -0.001 0.000 0.277 148 E C -2.070 174.168 176.600 -0.604 0.000 0.939 148 E CA -0.397 55.760 56.400 -0.405 0.000 0.769 148 E CB 1.497 30.946 29.700 -0.418 0.000 1.251 148 E HN 0.599 nan 8.360 nan 0.000 0.450 149 F N 2.197 122.020 119.950 -0.212 0.000 2.495 149 F HA 0.526 5.052 4.527 -0.001 0.000 0.327 149 F C -0.730 174.909 175.800 -0.267 0.000 1.103 149 F CA -0.649 57.346 58.000 -0.008 0.000 0.949 149 F CB 1.369 40.545 39.000 0.294 0.000 1.142 149 F HN 0.321 nan 8.300 nan 0.000 0.457 150 Y N 0.718 121.157 120.300 0.231 0.000 2.328 150 Y HA 0.496 5.046 4.550 -0.000 0.000 0.333 150 Y C 0.287 176.202 175.900 0.025 0.000 0.958 150 Y CA -1.142 57.000 58.100 0.069 0.000 1.167 150 Y CB 1.794 40.248 38.460 -0.011 0.000 1.151 150 Y HN 0.571 nan 8.280 nan 0.000 0.470 151 T N -0.094 114.476 114.554 0.027 0.000 2.932 151 T HA 0.399 4.748 4.350 -0.001 0.000 0.289 151 T C -0.309 174.370 174.700 -0.035 0.000 1.039 151 T CA -1.216 60.806 62.100 -0.130 0.000 1.024 151 T CB 1.403 70.020 68.868 -0.418 0.000 1.090 151 T HN 0.391 nan 8.240 nan 0.000 0.496 152 Q N 1.586 121.361 119.800 -0.041 0.000 2.386 152 Q HA 0.208 4.548 4.340 -0.001 0.000 0.282 152 Q C -2.237 173.739 176.000 -0.039 0.000 1.050 152 Q CA -1.180 54.613 55.803 -0.016 0.000 0.918 152 Q CB -0.179 28.550 28.738 -0.014 0.000 1.266 152 Q HN 0.520 nan 8.270 nan 0.000 0.423 153 P HA -0.040 nan 4.420 nan 0.000 0.267 153 P C -0.496 176.785 177.300 -0.032 0.000 1.200 153 P CA -0.034 63.054 63.100 -0.021 0.000 0.772 153 P CB 0.399 32.096 31.700 -0.006 0.000 0.855 154 V N 0.361 120.253 119.914 -0.036 0.000 2.716 154 V HA 0.583 4.703 4.120 -0.001 0.000 0.304 154 V C -0.318 175.764 176.094 -0.020 0.000 1.053 154 V CA -0.644 61.636 62.300 -0.033 0.000 0.984 154 V CB 1.333 33.132 31.823 -0.040 0.000 1.021 154 V HN 0.330 nan 8.190 nan 0.000 0.467 155 Q N 1.816 121.607 119.800 -0.016 0.000 2.345 155 Q HA 0.712 5.052 4.340 -0.001 0.000 0.268 155 Q C -0.579 175.417 176.000 -0.007 0.000 1.054 155 Q CA -0.198 55.598 55.803 -0.011 0.000 0.835 155 Q CB 2.024 30.755 28.738 -0.012 0.000 1.339 155 Q HN 1.039 nan 8.270 nan 0.000 0.447 156 S N 0.835 116.534 115.700 -0.001 0.000 2.502 156 S HA 0.805 5.274 4.470 -0.001 0.000 0.304 156 S C -0.987 173.621 174.600 0.013 0.000 1.097 156 S CA -0.477 57.727 58.200 0.008 0.000 1.045 156 S CB 0.662 63.870 63.200 0.013 0.000 1.019 156 S HN 0.619 nan 8.310 nan 0.000 0.481 157 S N 2.906 118.618 115.700 0.020 0.000 2.600 157 S HA 0.866 5.336 4.470 -0.001 0.000 0.300 157 S C -1.047 173.594 174.600 0.068 0.000 1.087 157 S CA -0.682 57.534 58.200 0.027 0.000 0.965 157 S CB 1.496 64.700 63.200 0.007 0.000 1.089 157 S HN 0.635 nan 8.310 nan 0.000 0.496 158 V N 1.622 121.604 119.914 0.113 0.000 2.588 158 V HA 0.659 4.778 4.120 -0.001 0.000 0.304 158 V C -0.432 175.822 176.094 0.267 0.000 1.042 158 V CA -0.404 62.024 62.300 0.214 0.000 0.877 158 V CB 1.979 34.001 31.823 0.332 0.000 0.996 158 V HN 1.089 nan 8.190 nan 0.000 0.425 159 T N 4.616 119.309 114.554 0.232 0.000 2.841 159 T HA 0.565 4.915 4.350 -0.001 0.000 0.283 159 T C -0.836 173.972 174.700 0.180 0.000 1.000 159 T CA -0.589 61.622 62.100 0.186 0.000 0.977 159 T CB 1.671 70.591 68.868 0.087 0.000 0.979 159 T HN 0.673 nan 8.240 nan 0.000 0.446 160 Q N 1.573 121.472 119.800 0.165 0.000 2.340 160 Q HA 0.636 4.976 4.340 -0.001 0.000 0.268 160 Q C -1.156 174.877 176.000 0.055 0.000 1.031 160 Q CA -0.860 54.973 55.803 0.050 0.000 0.804 160 Q CB 2.775 31.428 28.738 -0.142 0.000 1.286 160 Q HN 0.359 nan 8.270 nan 0.000 0.448 161 V N 1.341 121.226 119.914 -0.047 0.000 2.472 161 V HA 0.738 4.858 4.120 -0.001 0.000 0.290 161 V C 0.205 176.057 176.094 -0.404 0.000 1.037 161 V CA -0.397 61.780 62.300 -0.206 0.000 0.908 161 V CB 1.704 33.463 31.823 -0.107 0.000 0.985 161 V HN 0.871 nan 8.190 nan 0.000 0.454 162 G N 2.816 111.025 108.800 -0.985 0.000 2.566 162 G HA2 0.735 4.695 3.960 -0.001 0.000 0.311 162 G HA3 0.735 4.695 3.960 -0.001 0.000 0.311 162 G C -0.863 173.799 174.900 -0.397 0.000 1.322 162 G CA -0.317 44.326 45.100 -0.762 0.000 0.969 162 G HN 1.040 nan 8.290 nan 0.000 0.490 163 A N 1.946 124.703 122.820 -0.105 0.000 2.325 163 A HA 0.732 5.052 4.320 -0.001 0.000 0.333 163 A C 0.021 177.655 177.584 0.085 0.000 1.155 163 A CA -0.355 51.680 52.037 -0.004 0.000 0.814 163 A CB 0.624 19.621 19.000 -0.004 0.000 1.206 163 A HN 0.885 nan 8.150 nan 0.000 0.482 164 D N 0.120 120.594 120.400 0.124 0.000 2.775 164 D HA -0.119 4.520 4.640 -0.001 0.000 0.235 164 D C -0.200 176.235 176.300 0.224 0.000 1.120 164 D CA 0.692 54.778 54.000 0.143 0.000 0.708 164 D CB -1.540 39.299 40.800 0.065 0.000 1.084 164 D HN 0.374 nan 8.370 nan 0.000 0.434 165 I N 0.663 121.422 120.570 0.314 0.000 2.533 165 I HA 0.139 4.309 4.170 -0.001 0.000 0.284 165 I C 0.555 176.999 176.117 0.545 0.000 1.109 165 I CA -0.015 61.518 61.300 0.389 0.000 1.412 165 I CB -0.562 37.671 38.000 0.387 0.000 1.396 165 I HN 0.021 nan 8.210 nan 0.000 0.543 166 Y N 5.190 125.625 120.300 0.225 0.000 2.425 166 Y HA 0.248 4.798 4.550 -0.001 0.000 0.344 166 Y C 1.426 177.254 175.900 -0.119 0.000 0.969 166 Y CA -1.091 57.015 58.100 0.010 0.000 1.052 166 Y CB 1.926 40.390 38.460 0.007 0.000 1.215 166 Y HN 0.728 nan 8.280 nan 0.000 0.451 167 T N 0.859 114.818 114.554 -0.992 0.000 2.881 167 T HA 0.343 4.692 4.350 -0.001 0.000 0.270 167 T C 0.873 175.149 174.700 -0.706 0.000 1.068 167 T CA 0.876 62.495 62.100 -0.801 0.000 1.131 167 T CB -0.808 67.554 68.868 -0.844 0.000 0.871 167 T HN 1.700 nan 8.240 nan 0.000 0.479 168 G N 1.075 109.141 108.800 -1.222 0.000 2.690 168 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.686 168 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.686 168 G C -1.333 173.178 174.900 -0.649 0.000 1.277 168 G CA -0.597 44.108 45.100 -0.658 0.000 0.799 168 G HN 0.383 nan 8.290 nan 0.000 0.613 169 D N 0.546 120.814 120.400 -0.219 0.000 2.443 169 D HA 0.310 4.950 4.640 -0.001 0.000 0.239 169 D C 1.331 177.224 176.300 -0.678 0.000 1.136 169 D CA 0.839 54.624 54.000 -0.358 0.000 0.879 169 D CB 0.533 41.310 40.800 -0.039 0.000 1.195 169 D HN 0.879 nan 8.370 nan 0.000 0.443 170 N N 0.406 118.251 118.700 -1.424 0.000 2.714 170 N HA -0.214 4.526 4.740 -0.001 0.000 0.252 170 N C -0.188 175.058 175.510 -0.441 0.000 1.014 170 N CA 0.471 52.983 53.050 -0.898 0.000 0.735 170 N CB -1.289 36.920 38.487 -0.464 0.000 0.924 170 N HN 0.557 nan 8.380 nan 0.000 0.540 171 C N -1.913 117.129 119.300 -0.430 0.000 2.640 171 C HA 0.714 5.173 4.460 -0.001 0.000 0.330 171 C C 2.379 177.268 174.990 -0.168 0.000 1.416 171 C CA -0.103 58.748 59.018 -0.279 0.000 2.396 171 C CB 0.054 27.604 27.740 -0.317 0.000 2.330 171 C HN 0.598 nan 8.230 nan 0.000 0.704 172 A N 0.235 122.990 122.820 -0.108 0.000 2.125 172 A HA 0.003 4.323 4.320 -0.001 0.000 0.219 172 A C 2.001 179.568 177.584 -0.028 0.000 1.156 172 A CA 1.402 53.407 52.037 -0.054 0.000 0.671 172 A CB -0.776 18.209 19.000 -0.025 0.000 0.794 172 A HN 0.888 nan 8.150 nan 0.000 0.459 173 L N -0.737 120.465 121.223 -0.035 0.000 2.552 173 L HA -0.031 4.309 4.340 -0.001 0.000 0.227 173 L C 1.736 178.597 176.870 -0.015 0.000 1.146 173 L CA 0.595 55.435 54.840 0.000 0.000 0.858 173 L CB -0.429 41.635 42.059 0.009 0.000 0.969 173 L HN 0.313 nan 8.230 nan 0.000 0.451 174 N N -0.585 118.091 118.700 -0.040 0.000 2.322 174 N HA -0.008 4.732 4.740 -0.001 0.000 0.194 174 N C 0.085 175.589 175.510 -0.009 0.000 1.126 174 N CA 0.203 53.240 53.050 -0.022 0.000 0.845 174 N CB 0.359 38.822 38.487 -0.040 0.000 0.976 174 N HN 0.062 nan 8.380 nan 0.000 0.475 175 T N -2.015 112.534 114.554 -0.009 0.000 2.843 175 T HA 0.603 4.952 4.350 -0.001 0.000 0.302 175 T C -0.288 174.416 174.700 0.007 0.000 1.232 175 T CA 0.140 62.239 62.100 -0.002 0.000 1.009 175 T CB 0.913 69.776 68.868 -0.007 0.000 1.254 175 T HN 0.311 nan 8.240 nan 0.000 0.504 176 G N 1.812 110.618 108.800 0.009 0.000 2.741 176 G HA2 0.186 4.145 3.960 -0.001 0.000 0.222 176 G HA3 0.186 4.145 3.960 -0.001 0.000 0.222 176 G C -0.247 174.666 174.900 0.022 0.000 1.364 176 G CA 0.168 45.278 45.100 0.017 0.000 0.866 176 G HN 1.968 nan 8.290 nan 0.000 0.555 177 S N -1.499 114.220 115.700 0.032 0.000 2.656 177 S HA 1.022 5.492 4.470 -0.001 0.000 0.273 177 S C 0.746 175.384 174.600 0.063 0.000 1.168 177 S CA 0.542 58.766 58.200 0.040 0.000 0.817 177 S CB 1.401 64.619 63.200 0.029 0.000 1.146 177 S HN 3.188 nan 8.310 nan 0.000 0.475 178 G N 0.901 109.753 108.800 0.085 0.000 2.741 178 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.222 178 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.222 178 G C -0.998 174.004 174.900 0.170 0.000 1.364 178 G CA -0.514 44.658 45.100 0.122 0.000 0.866 178 G HN 0.940 nan 8.290 nan 0.000 0.555 179 K N 0.741 121.249 120.400 0.181 0.000 2.447 179 K HA 0.335 4.655 4.320 -0.001 0.000 0.281 179 K C 0.615 177.306 176.600 0.152 0.000 1.031 179 K CA 0.613 57.020 56.287 0.199 0.000 1.019 179 K CB 0.461 33.024 32.500 0.105 0.000 0.918 179 K HN 0.531 nan 8.250 nan 0.000 0.476 180 R N 1.968 122.585 120.500 0.195 0.000 2.725 180 R HA 0.289 4.628 4.340 -0.001 0.000 0.277 180 R C -0.842 175.580 176.300 0.203 0.000 0.987 180 R CA -0.675 55.517 56.100 0.153 0.000 0.901 180 R CB 2.222 32.596 30.300 0.124 0.000 1.207 180 R HN 0.586 nan 8.270 nan 0.000 0.463 181 E N 0.930 121.224 120.200 0.156 0.000 2.312 181 E HA 0.483 4.832 4.350 -0.001 0.000 0.267 181 E C -1.311 175.379 176.600 0.149 0.000 0.894 181 E CA -0.979 55.534 56.400 0.189 0.000 0.773 181 E CB 3.003 32.782 29.700 0.133 0.000 1.241 181 E HN 0.071 nan 8.360 nan 0.000 0.432 182 V N 2.418 122.450 119.914 0.196 0.000 2.443 182 V HA 0.246 4.366 4.120 -0.001 0.000 0.293 182 V C -0.598 175.623 176.094 0.210 0.000 1.021 182 V CA -0.770 61.624 62.300 0.156 0.000 0.848 182 V CB 1.638 33.529 31.823 0.114 0.000 0.998 182 V HN 0.403 nan 8.190 nan 0.000 0.424 183 V N 5.930 125.917 119.914 0.121 0.000 2.394 183 V HA 0.469 4.589 4.120 -0.001 0.000 0.282 183 V C -0.130 176.003 176.094 0.066 0.000 1.031 183 V CA -0.487 61.864 62.300 0.085 0.000 0.881 183 V CB 1.847 33.691 31.823 0.035 0.000 0.982 183 V HN 0.591 nan 8.190 nan 0.000 0.451 184 V N 7.645 127.592 119.914 0.056 0.000 2.350 184 V HA 0.361 4.481 4.120 -0.001 0.000 0.285 184 V C -2.396 173.630 176.094 -0.114 0.000 1.014 184 V CA -1.995 60.317 62.300 0.019 0.000 0.831 184 V CB 1.748 33.646 31.823 0.126 0.000 1.000 184 V HN 0.734 nan 8.190 nan 0.000 0.433 185 P HA 0.245 nan 4.420 nan 0.000 0.268 185 P C -0.788 176.319 177.300 -0.322 0.000 1.205 185 P CA 0.053 63.014 63.100 -0.232 0.000 0.771 185 P CB 0.859 32.467 31.700 -0.154 0.000 0.858 186 V N 3.608 123.182 119.914 -0.565 0.000 2.638 186 V HA 0.422 4.542 4.120 -0.001 0.000 0.306 186 V C -0.041 175.667 176.094 -0.643 0.000 1.052 186 V CA -0.586 61.320 62.300 -0.657 0.000 0.885 186 V CB 2.001 33.085 31.823 -1.231 0.000 0.999 186 V HN 0.427 nan 8.190 nan 0.000 0.424 187 K N 3.650 123.812 120.400 -0.397 0.000 2.323 187 K HA 0.599 4.919 4.320 -0.001 0.000 0.259 187 K C -1.039 175.448 176.600 -0.188 0.000 0.947 187 K CA -0.603 55.486 56.287 -0.330 0.000 0.819 187 K CB 1.031 33.438 32.500 -0.156 0.000 1.109 187 K HN 0.400 nan 8.250 nan 0.000 0.429 188 F N 2.477 122.413 119.950 -0.024 0.000 2.553 188 F HA -0.021 4.505 4.527 -0.001 0.000 0.356 188 F C 2.111 177.865 175.800 -0.078 0.000 1.142 188 F CA 0.018 57.998 58.000 -0.033 0.000 1.322 188 F CB 0.494 39.393 39.000 -0.168 0.000 1.126 188 F HN 0.702 nan 8.300 nan 0.000 0.599 189 Q N 1.407 121.287 119.800 0.132 0.000 2.112 189 Q HA -0.153 4.187 4.340 -0.001 0.000 0.206 189 Q C -0.334 175.754 176.000 0.148 0.000 0.987 189 Q CA 1.553 57.422 55.803 0.110 0.000 0.858 189 Q CB 0.040 28.859 28.738 0.135 0.000 0.905 189 Q HN 0.567 nan 8.270 nan 0.000 0.420 190 F N -1.799 118.141 119.950 -0.017 0.000 2.613 190 F HA 0.507 5.034 4.527 0.000 0.000 0.314 190 F C -0.962 174.773 175.800 -0.109 0.000 1.075 190 F CA -1.542 56.419 58.000 -0.065 0.000 0.945 190 F CB 1.102 40.038 39.000 -0.108 0.000 1.310 190 F HN -0.227 nan 8.300 nan 0.000 0.467 191 E N 1.979 122.270 120.200 0.151 0.000 2.316 191 E HA 0.235 4.585 4.350 -0.001 0.000 0.275 191 E C -1.199 175.477 176.600 0.126 0.000 1.029 191 E CA -0.518 55.952 56.400 0.117 0.000 0.871 191 E CB 0.544 30.340 29.700 0.161 0.000 1.022 191 E HN 0.527 nan 8.360 nan 0.000 0.418 192 F N 2.306 122.308 119.950 0.086 0.000 2.459 192 F HA 0.136 4.662 4.527 -0.001 0.000 0.346 192 F C 1.410 177.274 175.800 0.105 0.000 1.128 192 F CA 0.322 58.367 58.000 0.074 0.000 1.268 192 F CB 0.885 39.845 39.000 -0.066 0.000 1.161 192 F HN 0.670 nan 8.300 nan 0.000 0.583 193 A N 1.302 124.309 122.820 0.312 0.000 1.972 193 A HA 0.010 4.330 4.320 -0.001 0.000 0.219 193 A C 0.990 178.659 177.584 0.142 0.000 1.169 193 A CA 1.782 53.930 52.037 0.186 0.000 0.635 193 A CB -0.812 18.275 19.000 0.145 0.000 0.810 193 A HN 0.752 nan 8.150 nan 0.000 0.446 194 T N -4.467 110.168 114.554 0.134 0.000 2.865 194 T HA 0.540 4.890 4.350 -0.001 0.000 0.294 194 T C -0.564 174.144 174.700 0.013 0.000 1.119 194 T CA -0.828 61.308 62.100 0.060 0.000 1.007 194 T CB 0.852 69.732 68.868 0.020 0.000 1.225 194 T HN 0.295 nan 8.240 nan 0.000 0.515 195 L N 3.398 124.610 121.223 -0.019 0.000 2.513 195 L HA 0.376 4.716 4.340 -0.001 0.000 0.272 195 L C -2.087 174.667 176.870 -0.194 0.000 1.187 195 L CA -1.006 53.801 54.840 -0.055 0.000 0.895 195 L CB -0.074 41.964 42.059 -0.034 0.000 1.147 195 L HN 0.531 nan 8.230 nan 0.000 0.483 196 P HA 0.240 nan 4.420 nan 0.000 0.279 196 P C -1.438 175.680 177.300 -0.303 0.000 1.252 196 P CA -0.652 62.118 63.100 -0.550 0.000 0.811 196 P CB 0.987 32.059 31.700 -1.046 0.000 1.035 197 K N 0.310 120.541 120.400 -0.282 0.000 2.110 197 K HA 0.549 4.869 4.320 -0.001 0.000 0.263 197 K C -0.793 175.678 176.600 -0.215 0.000 0.975 197 K CA -0.934 55.232 56.287 -0.202 0.000 0.895 197 K CB 1.403 33.812 32.500 -0.152 0.000 1.060 197 K HN 0.178 nan 8.250 nan 0.000 0.448 198 V N 1.867 121.655 119.914 -0.210 0.000 2.443 198 V HA 0.382 4.502 4.120 -0.001 0.000 0.293 198 V C -0.545 175.434 176.094 -0.192 0.000 1.021 198 V CA -1.000 61.155 62.300 -0.243 0.000 0.848 198 V CB 1.480 33.005 31.823 -0.497 0.000 0.998 198 V HN 0.913 nan 8.190 nan 0.000 0.424 199 A N 5.048 127.805 122.820 -0.106 0.000 2.309 199 A HA 0.904 5.224 4.320 -0.001 0.000 0.298 199 A C -0.938 176.621 177.584 -0.041 0.000 1.165 199 A CA -0.379 51.615 52.037 -0.072 0.000 0.821 199 A CB 0.979 19.957 19.000 -0.036 0.000 1.102 199 A HN 0.971 nan 8.150 nan 0.000 0.500 200 L N 2.766 123.947 121.223 -0.070 0.000 2.541 200 L HA 0.515 4.855 4.340 -0.001 0.000 0.266 200 L C -1.128 175.662 176.870 -0.134 0.000 0.966 200 L CA -0.008 54.805 54.840 -0.044 0.000 0.871 200 L CB 1.262 43.265 42.059 -0.093 0.000 1.232 200 L HN 0.850 nan 8.230 nan 0.000 0.408 201 N N 3.560 122.202 118.700 -0.096 0.000 2.357 201 N HA 0.592 5.332 4.740 -0.001 0.000 0.284 201 N C -1.405 174.060 175.510 -0.075 0.000 1.236 201 N CA -0.683 52.264 53.050 -0.172 0.000 0.774 201 N CB 1.519 39.976 38.487 -0.051 0.000 1.534 201 N HN 0.311 nan 8.380 nan 0.000 0.478 202 F N 0.993 121.012 119.950 0.115 0.000 2.484 202 F HA 0.110 4.637 4.527 -0.001 0.000 0.360 202 F C 1.241 177.107 175.800 0.111 0.000 1.101 202 F CA -0.013 58.069 58.000 0.137 0.000 1.251 202 F CB 0.671 39.739 39.000 0.113 0.000 1.132 202 F HN 0.651 nan 8.300 nan 0.000 0.570 203 D N 0.488 121.087 120.400 0.331 0.000 2.500 203 D HA 0.037 4.676 4.640 -0.001 0.000 0.218 203 D C -0.111 176.281 176.300 0.152 0.000 1.140 203 D CA 0.090 54.209 54.000 0.199 0.000 0.830 203 D CB 0.371 41.256 40.800 0.142 0.000 1.055 203 D HN 0.570 nan 8.370 nan 0.000 0.512 204 Q N 0.274 120.180 119.800 0.177 0.000 2.281 204 Q HA 0.518 4.857 4.340 -0.001 0.000 0.263 204 Q C -1.891 174.150 176.000 0.069 0.000 0.989 204 Q CA -0.516 55.346 55.803 0.099 0.000 0.852 204 Q CB 2.015 30.802 28.738 0.081 0.000 1.337 204 Q HN 0.078 nan 8.270 nan 0.000 0.418 205 I N 2.796 123.361 120.570 -0.007 0.000 2.466 205 I HA 0.349 4.518 4.170 -0.001 0.000 0.289 205 I C -1.203 174.884 176.117 -0.049 0.000 1.026 205 I CA -0.545 60.699 61.300 -0.094 0.000 1.078 205 I CB 1.991 39.870 38.000 -0.201 0.000 1.249 205 I HN 0.484 nan 8.210 nan 0.000 0.429 206 D N 7.009 127.396 120.400 -0.022 0.000 2.358 206 D HA 0.467 5.106 4.640 -0.001 0.000 0.253 206 D C -1.235 175.069 176.300 0.008 0.000 1.288 206 D CA -0.130 53.871 54.000 0.002 0.000 0.950 206 D CB 1.243 42.094 40.800 0.084 0.000 1.197 206 D HN 0.638 nan 8.370 nan 0.000 0.550 207 C N 0.608 119.882 119.300 -0.043 0.000 3.173 207 C HA 0.868 5.327 4.460 -0.001 0.000 0.310 207 C C -0.294 174.661 174.990 -0.058 0.000 1.306 207 C CA -0.676 58.313 59.018 -0.047 0.000 1.426 207 C CB 1.337 29.022 27.740 -0.093 0.000 1.800 207 C HN 0.408 nan 8.230 nan 0.000 0.470 208 T N 2.415 116.938 114.554 -0.053 0.000 2.794 208 T HA 0.559 4.909 4.350 -0.001 0.000 0.280 208 T C -0.318 174.339 174.700 -0.071 0.000 0.987 208 T CA 0.009 62.076 62.100 -0.054 0.000 0.993 208 T CB 1.134 69.980 68.868 -0.037 0.000 0.939 208 T HN 0.954 nan 8.240 nan 0.000 0.449 209 D N 1.574 121.932 120.400 -0.069 0.000 2.360 209 D HA 0.433 5.072 4.640 -0.001 0.000 0.242 209 D C -0.492 175.764 176.300 -0.072 0.000 1.184 209 D CA -0.798 53.155 54.000 -0.078 0.000 0.930 209 D CB 0.557 41.318 40.800 -0.066 0.000 1.161 209 D HN 0.613 nan 8.370 nan 0.000 0.447 210 A N 0.647 123.418 122.820 -0.083 0.000 2.357 210 A HA 0.552 4.872 4.320 -0.001 0.000 0.295 210 A C 0.128 177.678 177.584 -0.057 0.000 1.121 210 A CA -0.666 51.330 52.037 -0.069 0.000 0.742 210 A CB 0.371 19.321 19.000 -0.085 0.000 1.181 210 A HN 0.701 nan 8.150 nan 0.000 0.454 211 T N 3.439 117.970 114.554 -0.039 0.000 3.639 211 T HA -0.200 4.150 4.350 -0.001 0.000 0.386 211 T C 0.725 175.407 174.700 -0.031 0.000 0.764 211 T CA 1.394 63.476 62.100 -0.029 0.000 1.954 211 T CB -1.709 67.146 68.868 -0.022 0.000 1.755 211 T HN 1.190 nan 8.240 nan 0.000 0.715 212 N N -2.224 116.454 118.700 -0.036 0.000 2.936 212 N HA -0.171 4.569 4.740 -0.001 0.000 0.236 212 N C 0.069 175.554 175.510 -0.043 0.000 0.930 212 N CA 1.679 54.708 53.050 -0.035 0.000 0.966 212 N CB -0.515 37.959 38.487 -0.023 0.000 1.090 212 N HN 0.749 nan 8.380 nan 0.000 0.592 213 Q N 0.908 120.673 119.800 -0.059 0.000 2.257 213 Q HA 0.432 4.772 4.340 -0.001 0.000 0.255 213 Q C -0.747 175.183 176.000 -0.115 0.000 0.920 213 Q CA 0.044 55.802 55.803 -0.076 0.000 0.927 213 Q CB 1.101 29.789 28.738 -0.084 0.000 1.229 213 Q HN 0.091 nan 8.270 nan 0.000 0.433 214 T N 4.908 119.396 114.554 -0.111 0.000 2.806 214 T HA 0.537 4.887 4.350 -0.001 0.000 0.290 214 T C -0.516 174.050 174.700 -0.223 0.000 0.966 214 T CA -0.436 61.576 62.100 -0.148 0.000 1.060 214 T CB 0.409 69.216 68.868 -0.102 0.000 0.927 214 T HN 0.432 nan 8.240 nan 0.000 0.485 215 R N 3.422 123.698 120.500 -0.373 0.000 2.521 215 R HA 0.537 4.877 4.340 -0.001 0.000 0.295 215 R C -0.650 175.345 176.300 -0.508 0.000 1.183 215 R CA -0.479 55.181 56.100 -0.734 0.000 0.957 215 R CB 0.921 30.345 30.300 -1.461 0.000 1.171 215 R HN 0.678 nan 8.270 nan 0.000 0.494 216 I N -1.694 118.800 120.570 -0.127 0.000 2.894 216 I HA 0.935 5.104 4.170 -0.001 0.000 0.302 216 I C -0.531 175.724 176.117 0.232 0.000 1.188 216 I CA -1.066 60.241 61.300 0.012 0.000 1.014 216 I CB 2.796 40.681 38.000 -0.192 0.000 1.242 216 I HN 0.515 nan 8.210 nan 0.000 0.430 217 G N 2.512 111.297 108.800 -0.025 0.000 2.720 217 G HA2 0.615 4.575 3.960 -0.001 0.000 0.295 217 G HA3 0.615 4.575 3.960 -0.001 0.000 0.295 217 G C -2.195 172.395 174.900 -0.517 0.000 1.437 217 G CA -0.796 44.001 45.100 -0.505 0.000 0.886 217 G HN 0.755 nan 8.290 nan 0.000 0.509 218 V N 0.221 119.954 119.914 -0.302 0.000 2.777 218 V HA 0.851 4.970 4.120 -0.001 0.000 0.306 218 V C -1.503 174.561 176.094 -0.049 0.000 1.112 218 V CA -0.551 61.632 62.300 -0.196 0.000 0.917 218 V CB 2.123 33.718 31.823 -0.381 0.000 1.018 218 V HN 1.085 nan 8.190 nan 0.000 0.426 219 Q N 7.082 126.906 119.800 0.040 0.000 2.353 219 Q HA 0.670 5.010 4.340 -0.001 0.000 0.275 219 Q C -3.037 172.954 176.000 -0.016 0.000 1.029 219 Q CA -1.512 54.307 55.803 0.026 0.000 0.848 219 Q CB 3.449 32.255 28.738 0.113 0.000 1.390 219 Q HN 0.512 nan 8.270 nan 0.000 0.401 220 P HA 0.422 nan 4.420 nan 0.000 0.278 220 P C -1.327 175.969 177.300 -0.007 0.000 1.238 220 P CA -0.390 62.689 63.100 -0.034 0.000 0.794 220 P CB 0.882 32.383 31.700 -0.332 0.000 0.955 221 R N 1.860 122.396 120.500 0.059 0.000 2.771 221 R HA 0.377 4.716 4.340 -0.001 0.000 0.274 221 R C -0.626 175.698 176.300 0.039 0.000 0.987 221 R CA -0.530 55.580 56.100 0.017 0.000 0.908 221 R CB 0.827 31.127 30.300 -0.000 0.000 1.213 221 R HN 0.377 nan 8.270 nan 0.000 0.468 222 N N 2.170 120.877 118.700 0.011 0.000 2.738 222 N HA -0.197 4.542 4.740 -0.001 0.000 0.249 222 N C -0.729 174.806 175.510 0.041 0.000 1.047 222 N CA 1.009 54.067 53.050 0.014 0.000 0.707 222 N CB -1.290 37.197 38.487 0.000 0.000 0.937 222 N HN 0.538 nan 8.380 nan 0.000 0.545 223 I N 0.727 121.323 120.570 0.043 0.000 2.598 223 I HA -0.008 4.162 4.170 -0.001 0.000 0.284 223 I C 1.519 177.682 176.117 0.076 0.000 1.140 223 I CA 0.489 61.834 61.300 0.074 0.000 1.420 223 I CB 0.451 38.453 38.000 0.005 0.000 1.387 223 I HN 0.257 nan 8.210 nan 0.000 0.553 224 T N -0.035 114.594 114.554 0.125 0.000 2.773 224 T HA 0.260 4.609 4.350 -0.001 0.000 0.278 224 T C 1.067 175.929 174.700 0.269 0.000 1.011 224 T CA -0.074 62.107 62.100 0.134 0.000 1.014 224 T CB 1.454 70.374 68.868 0.087 0.000 1.293 224 T HN 0.638 nan 8.240 nan 0.000 0.554 225 T N -1.501 113.199 114.554 0.243 0.000 3.007 225 T HA 0.047 4.397 4.350 -0.001 0.000 0.270 225 T C 1.388 176.393 174.700 0.507 0.000 1.107 225 T CA 0.748 63.066 62.100 0.363 0.000 1.118 225 T CB -0.398 68.620 68.868 0.250 0.000 0.889 225 T HN 0.677 nan 8.240 nan 0.000 0.506 226 K N 0.496 121.094 120.400 0.330 0.000 2.334 226 K HA 0.477 4.797 4.320 -0.001 0.000 0.195 226 K C 1.172 177.738 176.600 -0.056 0.000 1.045 226 K CA 0.296 56.715 56.287 0.219 0.000 1.004 226 K CB 0.649 33.194 32.500 0.076 0.000 0.837 226 K HN 0.506 nan 8.250 nan 0.000 0.510 227 G N 0.516 109.127 108.800 -0.316 0.000 2.336 227 G HA2 0.355 4.315 3.960 -0.001 0.000 0.286 227 G HA3 0.355 4.315 3.960 -0.001 0.000 0.286 227 G C -1.853 172.803 174.900 -0.408 0.000 1.269 227 G CA -0.804 43.694 45.100 -1.003 0.000 0.873 227 G HN 0.114 nan 8.290 nan 0.000 0.494 228 F N -1.807 117.810 119.950 -0.555 0.000 2.817 228 F HA 0.749 5.276 4.527 -0.001 0.000 0.317 228 F C -2.071 173.576 175.800 -0.256 0.000 1.168 228 F CA -1.364 56.446 58.000 -0.316 0.000 0.911 228 F CB 1.199 40.039 39.000 -0.267 0.000 1.337 228 F HN 0.330 nan 8.300 nan 0.000 0.464 229 D N 1.618 121.980 120.400 -0.062 0.000 2.280 229 D HA 0.243 4.883 4.640 -0.001 0.000 0.236 229 D C -0.981 175.326 176.300 0.012 0.000 1.082 229 D CA -0.013 53.911 54.000 -0.127 0.000 0.834 229 D CB 1.620 42.392 40.800 -0.046 0.000 1.100 229 D HN 0.878 nan 8.370 nan 0.000 0.486 230 C N 4.248 123.462 119.300 -0.142 0.000 2.349 230 C HA 0.369 4.829 4.460 -0.001 0.000 0.348 230 C C -0.074 174.830 174.990 -0.144 0.000 1.223 230 C CA -0.400 58.575 59.018 -0.072 0.000 1.746 230 C CB -1.083 26.555 27.740 -0.170 0.000 2.360 230 C HN 0.308 nan 8.230 nan 0.000 0.533 231 V N 8.362 128.217 119.914 -0.098 0.000 2.318 231 V HA 0.355 4.475 4.120 -0.001 0.000 0.271 231 V C -0.110 176.021 176.094 0.062 0.000 1.030 231 V CA -0.142 62.175 62.300 0.028 0.000 0.844 231 V CB 0.097 31.971 31.823 0.084 0.000 1.015 231 V HN 0.737 nan 8.190 nan 0.000 0.460 232 F N 5.605 125.679 119.950 0.206 0.000 2.384 232 F HA 0.676 5.202 4.527 -0.001 0.000 0.338 232 F C 0.151 176.117 175.800 0.276 0.000 1.103 232 F CA -0.294 57.817 58.000 0.185 0.000 1.157 232 F CB 0.927 39.997 39.000 0.116 0.000 1.167 232 F HN 0.598 nan 8.300 nan 0.000 0.529 233 Y N -0.845 119.675 120.300 0.367 0.000 2.638 233 Y HA 0.733 5.283 4.550 -0.001 0.000 0.335 233 Y C -0.776 175.335 175.900 0.353 0.000 1.155 233 Y CA -1.193 57.084 58.100 0.294 0.000 1.046 233 Y CB 1.598 40.198 38.460 0.233 0.000 1.303 233 Y HN 0.585 nan 8.280 nan 0.000 0.460 234 T N 0.365 115.213 114.554 0.490 0.000 2.778 234 T HA 0.750 5.099 4.350 -0.001 0.000 0.293 234 T C -2.066 172.997 174.700 0.605 0.000 1.144 234 T CA -0.464 61.892 62.100 0.425 0.000 1.010 234 T CB 1.126 70.047 68.868 0.088 0.000 1.325 234 T HN 1.033 nan 8.240 nan 0.000 0.515 235 W N 1.169 122.550 121.300 0.136 0.000 2.961 235 W HA 0.710 5.370 4.660 -0.001 0.000 0.368 235 W C -0.094 176.465 176.519 0.068 0.000 1.213 235 W CA -0.488 56.919 57.345 0.105 0.000 1.173 235 W CB -0.020 29.510 29.460 0.116 0.000 1.487 235 W HN 0.918 nan 8.180 nan 0.000 0.585 236 N N -0.322 118.494 118.700 0.193 0.000 1.324 236 N HA -0.273 4.466 4.740 -0.001 0.000 0.111 236 N C 0.743 176.254 175.510 0.001 0.000 0.839 236 N CA 1.814 54.894 53.050 0.050 0.000 0.856 236 N CB -0.893 37.549 38.487 -0.075 0.000 0.936 236 N HN 0.800 nan 8.380 nan 0.000 0.657 237 E N 0.909 121.085 120.200 -0.040 0.000 2.465 237 E HA 0.125 4.475 4.350 -0.001 0.000 0.191 237 E C -0.271 176.296 176.600 -0.054 0.000 1.053 237 E CA 0.039 56.421 56.400 -0.030 0.000 0.869 237 E CB -0.591 29.094 29.700 -0.025 0.000 0.977 237 E HN 0.333 nan 8.360 nan 0.000 0.483 238 N N 2.038 120.677 118.700 -0.102 0.000 2.492 238 N HA -0.002 4.737 4.740 -0.001 0.000 0.260 238 N C -0.155 175.316 175.510 -0.066 0.000 1.215 238 N CA 0.451 53.432 53.050 -0.115 0.000 0.923 238 N CB 0.580 38.941 38.487 -0.210 0.000 1.092 238 N HN -0.237 nan 8.380 nan 0.000 0.448 239 K N 1.508 121.877 120.400 -0.052 0.000 2.307 239 K HA 0.441 4.760 4.320 -0.001 0.000 0.263 239 K C -1.141 175.446 176.600 -0.021 0.000 0.973 239 K CA -0.617 55.656 56.287 -0.024 0.000 0.846 239 K CB 1.655 34.150 32.500 -0.008 0.000 1.100 239 K HN 0.185 nan 8.250 nan 0.000 0.438 240 V N 4.441 124.347 119.914 -0.014 0.000 2.407 240 V HA 0.138 4.258 4.120 -0.001 0.000 0.291 240 V C 0.727 176.829 176.094 0.013 0.000 1.018 240 V CA -0.738 61.555 62.300 -0.011 0.000 0.842 240 V CB 1.037 32.835 31.823 -0.041 0.000 0.996 240 V HN 0.788 nan 8.190 nan 0.000 0.426 241 Y N 4.571 124.823 120.300 -0.080 0.000 2.220 241 Y HA 0.066 4.616 4.550 -0.001 0.000 0.291 241 Y C 1.216 177.049 175.900 -0.113 0.000 1.129 241 Y CA 1.350 59.406 58.100 -0.075 0.000 1.161 241 Y CB 0.595 39.025 38.460 -0.049 0.000 0.997 241 Y HN 0.730 nan 8.280 nan 0.000 0.522 242 S N -0.890 114.851 115.700 0.068 0.000 2.567 242 S HA 0.618 5.087 4.470 -0.001 0.000 0.270 242 S C -1.642 172.896 174.600 -0.104 0.000 1.152 242 S CA -1.033 57.089 58.200 -0.130 0.000 0.835 242 S CB 1.696 64.902 63.200 0.010 0.000 1.115 242 S HN 0.119 nan 8.310 nan 0.000 0.459 243 L N 0.810 121.857 121.223 -0.293 0.000 2.445 243 L HA 0.698 5.038 4.340 -0.001 0.000 0.262 243 L C -0.403 176.379 176.870 -0.147 0.000 0.974 243 L CA -0.668 54.073 54.840 -0.164 0.000 0.822 243 L CB 2.496 44.492 42.059 -0.106 0.000 1.339 243 L HN 0.824 nan 8.230 nan 0.000 0.409 244 R N 1.501 122.167 120.500 0.278 0.000 2.750 244 R HA 0.922 5.262 4.340 -0.001 0.000 0.281 244 R C -1.530 175.098 176.300 0.546 0.000 0.972 244 R CA -0.452 55.910 56.100 0.436 0.000 0.912 244 R CB 2.404 32.903 30.300 0.332 0.000 1.187 244 R HN 0.776 nan 8.270 nan 0.000 0.464 245 A N 2.600 125.752 122.820 0.553 0.000 2.539 245 A HA 0.503 4.823 4.320 -0.001 0.000 0.296 245 A C -1.729 176.029 177.584 0.290 0.000 1.073 245 A CA -0.863 51.409 52.037 0.391 0.000 0.700 245 A CB 1.764 20.951 19.000 0.312 0.000 1.296 245 A HN 0.668 nan 8.150 nan 0.000 0.405 246 D N 0.422 120.942 120.400 0.199 0.000 2.228 246 D HA 0.585 5.224 4.640 -0.001 0.000 0.247 246 D C -0.975 175.437 176.300 0.186 0.000 0.995 246 D CA 0.429 54.518 54.000 0.148 0.000 0.903 246 D CB 1.539 42.381 40.800 0.070 0.000 1.205 246 D HN 0.539 nan 8.370 nan 0.000 0.459 247 Y N -1.097 119.287 120.300 0.140 0.000 2.524 247 Y HA 0.752 5.301 4.550 -0.001 0.000 0.344 247 Y C -1.291 174.670 175.900 0.102 0.000 1.012 247 Y CA -1.241 56.935 58.100 0.126 0.000 1.068 247 Y CB 1.034 39.645 38.460 0.251 0.000 1.249 247 Y HN 0.073 nan 8.280 nan 0.000 0.468 248 I N 3.063 123.779 120.570 0.243 0.000 2.468 248 I HA 0.693 4.863 4.170 -0.001 0.000 0.285 248 I C -0.665 175.554 176.117 0.170 0.000 1.039 248 I CA -0.882 60.501 61.300 0.138 0.000 1.074 248 I CB 1.795 39.820 38.000 0.041 0.000 1.228 248 I HN 0.876 nan 8.210 nan 0.000 0.436 249 A N 3.973 126.915 122.820 0.203 0.000 2.342 249 A HA 0.950 5.269 4.320 -0.001 0.000 0.323 249 A C -0.419 177.073 177.584 -0.154 0.000 1.125 249 A CA -0.445 51.582 52.037 -0.016 0.000 0.785 249 A CB 1.033 20.005 19.000 -0.047 0.000 1.221 249 A HN 0.579 nan 8.150 nan 0.000 0.463 250 T N 1.341 115.693 114.554 -0.336 0.000 2.921 250 T HA 0.675 5.024 4.350 -0.001 0.000 0.297 250 T C -0.336 174.075 174.700 -0.483 0.000 1.013 250 T CA -0.005 61.913 62.100 -0.305 0.000 0.990 250 T CB 1.625 70.415 68.868 -0.131 0.000 1.023 250 T HN 1.241 nan 8.240 nan 0.000 0.447 251 A N 3.345 125.875 122.820 -0.483 0.000 2.340 251 A HA 0.914 5.234 4.320 -0.001 0.000 0.331 251 A C -0.862 176.654 177.584 -0.114 0.000 1.140 251 A CA -0.712 51.111 52.037 -0.356 0.000 0.801 251 A CB 0.788 19.565 19.000 -0.372 0.000 1.234 251 A HN 0.807 nan 8.150 nan 0.000 0.469 252 L N 1.883 123.055 121.223 -0.084 0.000 2.334 252 L HA 0.500 4.840 4.340 -0.001 0.000 0.276 252 L C -0.008 176.856 176.870 -0.011 0.000 1.014 252 L CA -0.695 54.123 54.840 -0.038 0.000 0.815 252 L CB 1.315 43.347 42.059 -0.044 0.000 1.268 252 L HN 0.890 nan 8.230 nan 0.000 0.428 253 E N 0.000 120.203 120.200 0.004 0.000 2.725 253 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 253 E CA 0.000 56.407 56.400 0.011 0.000 0.976 253 E CB 0.000 29.702 29.700 0.003 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440