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 3ntx_1_A DATA FIRST_RESID 2 DATA SEQUENCE QKKSIYVAYT GGTIGXQRSD NGYIPVSGHL QRQLALXPEF HRPEXPDFTI DATA SEQUENCE HEYAPLIDSS DXTPEDWQHI ANDIQQNYDL YDGFVILHGT DTXAFTASAL DATA SEQUENCE SFXLENLAKP VIITGSQIPL AELRSDGQTN LLNALYLAAN HPVNEVSLFF DATA SEQUENCE NNQLFRGNRT TKAHADGFDT FASPNLSVLL EAGIHIRRQS SVVSPTSNGP DATA SEQUENCE LIVHRITPQP IGVVTIYPGI SGAVVRNFLL QPVKALILRS YGVGNAPQKA DATA SEQUENCE ELLDELKNAS DRGIVVVNLT QCISGSVNXX XXXXGNALAQ AGVISGFDXT DATA SEQUENCE VEAALTKLHY LLSQSLSPNE IRQLXQQNLR GELTDT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.012 176.000 0.019 0.000 1.003 2 Q CA 0.000 55.825 55.803 0.036 0.000 1.022 2 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 3 K N 1.820 122.223 120.400 0.005 0.000 1.987 3 K HA -0.042 4.278 4.320 -0.000 0.000 0.216 3 K C 0.133 176.726 176.600 -0.012 0.000 1.051 3 K CA 1.557 57.839 56.287 -0.009 0.000 0.942 3 K CB -0.119 32.369 32.500 -0.020 0.000 0.722 3 K HN -0.062 nan 8.250 nan 0.000 0.444 4 K N -0.102 120.288 120.400 -0.017 0.000 2.380 4 K HA 0.101 4.421 4.320 -0.000 0.000 0.267 4 K C -0.626 175.984 176.600 0.018 0.000 0.990 4 K CA 0.239 56.513 56.287 -0.021 0.000 0.946 4 K CB 1.121 33.593 32.500 -0.047 0.000 0.937 4 K HN 0.099 nan 8.250 nan 0.000 0.491 5 S N 3.006 118.724 115.700 0.030 0.000 2.647 5 S HA 0.580 5.050 4.470 -0.000 0.000 0.300 5 S C -1.255 173.445 174.600 0.167 0.000 1.129 5 S CA -0.861 57.409 58.200 0.118 0.000 1.029 5 S CB 0.286 63.544 63.200 0.098 0.000 1.007 5 S HN 0.345 nan 8.310 nan 0.000 0.484 6 I N 4.689 125.357 120.570 0.164 0.000 2.474 6 I HA 0.346 4.516 4.170 -0.000 0.000 0.294 6 I C -0.618 175.447 176.117 -0.087 0.000 1.005 6 I CA -0.837 60.459 61.300 -0.006 0.000 1.113 6 I CB 1.412 39.403 38.000 -0.016 0.000 1.289 6 I HN 0.747 nan 8.210 nan 0.000 0.436 7 Y N 6.058 125.989 120.300 -0.615 0.000 2.313 7 Y HA 0.473 5.023 4.550 -0.000 0.000 0.332 7 Y C -0.446 175.341 175.900 -0.188 0.000 1.071 7 Y CA -0.378 57.309 58.100 -0.689 0.000 1.169 7 Y CB 1.257 39.172 38.460 -0.908 0.000 1.192 7 Y HN 0.261 nan 8.280 nan 0.000 0.487 8 V N 6.470 126.114 119.914 -0.450 0.000 2.350 8 V HA 0.589 4.709 4.120 -0.000 0.000 0.285 8 V C -0.288 175.548 176.094 -0.431 0.000 1.014 8 V CA -0.840 61.282 62.300 -0.296 0.000 0.831 8 V CB 0.932 32.651 31.823 -0.173 0.000 1.000 8 V HN 0.945 nan 8.190 nan 0.000 0.433 9 A N 5.014 127.676 122.820 -0.262 0.000 2.316 9 A HA 0.521 4.841 4.320 -0.000 0.000 0.311 9 A C -0.693 176.811 177.584 -0.134 0.000 1.339 9 A CA -0.318 51.630 52.037 -0.149 0.000 0.960 9 A CB -0.046 18.997 19.000 0.071 0.000 1.152 9 A HN 0.788 nan 8.150 nan 0.000 0.547 10 Y N 4.327 124.466 120.300 -0.270 0.000 2.650 10 Y HA 0.265 4.815 4.550 -0.000 0.000 0.343 10 Y C 1.529 177.181 175.900 -0.415 0.000 1.078 10 Y CA -0.298 57.649 58.100 -0.255 0.000 1.356 10 Y CB 0.120 38.490 38.460 -0.151 0.000 1.204 10 Y HN 0.733 nan 8.280 nan 0.000 0.508 11 T N 0.904 115.113 114.554 -0.575 0.000 2.985 11 T HA 0.466 4.816 4.350 -0.000 0.000 0.266 11 T C 0.843 175.175 174.700 -0.613 0.000 1.076 11 T CA 0.724 62.271 62.100 -0.922 0.000 1.135 11 T CB -0.216 68.146 68.868 -0.843 0.000 0.890 11 T HN 0.902 nan 8.240 nan 0.000 0.480 12 G N -1.355 107.143 108.800 -0.504 0.000 2.341 12 G HA2 0.524 4.484 3.960 -0.000 0.000 0.293 12 G HA3 0.524 4.484 3.960 -0.000 0.000 0.293 12 G C -0.268 174.665 174.900 0.056 0.000 1.298 12 G CA -0.236 44.658 45.100 -0.343 0.000 0.868 12 G HN 1.546 nan 8.290 nan 0.000 0.540 13 G N -2.432 106.428 108.800 0.100 0.000 2.576 13 G HA2 0.388 4.348 3.960 -0.000 0.000 0.686 13 G HA3 0.388 4.348 3.960 -0.000 0.000 0.686 13 G C 0.677 175.690 174.900 0.189 0.000 1.242 13 G CA 0.488 45.689 45.100 0.168 0.000 0.819 13 G HN 1.615 nan 8.290 nan 0.000 0.655 14 T N 1.192 115.817 114.554 0.118 0.000 2.849 14 T HA -0.150 4.200 4.350 -0.000 0.000 0.270 14 T C 2.490 177.173 174.700 -0.028 0.000 1.066 14 T CA 1.652 63.770 62.100 0.029 0.000 1.130 14 T CB -0.196 68.659 68.868 -0.022 0.000 0.864 14 T HN 0.640 nan 8.240 nan 0.000 0.481 15 I N 0.668 121.240 120.570 0.003 0.000 2.248 15 I HA -0.094 4.076 4.170 -0.000 0.000 0.248 15 I C 1.387 177.392 176.117 -0.186 0.000 1.107 15 I CA 0.980 62.227 61.300 -0.089 0.000 1.373 15 I CB -0.365 37.590 38.000 -0.074 0.000 1.055 15 I HN 0.277 nan 8.210 nan 0.000 0.418 19 R N 1.194 121.797 120.500 0.171 0.000 2.490 19 R HA 0.508 4.848 4.340 -0.000 0.000 0.280 19 R C -0.659 175.676 176.300 0.057 0.000 1.077 19 R CA 0.574 56.798 56.100 0.208 0.000 1.065 19 R CB 1.042 31.470 30.300 0.212 0.000 1.003 19 R HN 0.766 nan 8.270 nan 0.000 0.470 20 S N 1.005 116.707 115.700 0.003 0.000 2.651 20 S HA 0.188 4.658 4.470 -0.000 0.000 0.279 20 S C -0.018 174.554 174.600 -0.046 0.000 1.148 20 S CA -0.852 57.337 58.200 -0.017 0.000 0.837 20 S CB 1.519 64.712 63.200 -0.011 0.000 1.138 20 S HN 0.525 nan 8.310 nan 0.000 0.478 21 D N 0.839 121.220 120.400 -0.033 0.000 2.265 21 D HA 0.009 4.649 4.640 -0.000 0.000 0.208 21 D C 0.206 176.478 176.300 -0.048 0.000 0.977 21 D CA 1.425 55.403 54.000 -0.037 0.000 0.871 21 D CB -0.396 40.390 40.800 -0.022 0.000 0.925 21 D HN 0.645 nan 8.370 nan 0.000 0.485 22 N N -0.428 118.243 118.700 -0.048 0.000 2.497 22 N HA 0.468 5.208 4.740 -0.000 0.000 0.284 22 N C -0.238 175.234 175.510 -0.063 0.000 1.459 22 N CA -0.022 52.999 53.050 -0.048 0.000 0.899 22 N CB 1.645 40.116 38.487 -0.028 0.000 1.316 22 N HN 0.101 nan 8.380 nan 0.000 0.500 23 G N -0.106 108.624 108.800 -0.115 0.000 2.423 23 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.684 23 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.684 23 G C -1.498 173.308 174.900 -0.155 0.000 1.309 23 G CA -1.134 43.862 45.100 -0.173 0.000 0.950 23 G HN 0.025 nan 8.290 nan 0.000 0.587 24 Y N -0.060 120.255 120.300 0.025 0.000 2.411 24 Y HA 0.551 5.101 4.550 -0.000 0.000 0.333 24 Y C 1.494 177.409 175.900 0.024 0.000 1.186 24 Y CA 0.260 58.377 58.100 0.028 0.000 1.381 24 Y CB 0.639 39.127 38.460 0.048 0.000 1.273 24 Y HN 0.683 nan 8.280 nan 0.000 0.546 25 I N 1.573 122.249 120.570 0.176 0.000 2.730 25 I HA 0.641 4.811 4.170 -0.000 0.000 0.298 25 I C -2.858 173.314 176.117 0.091 0.000 1.089 25 I CA -2.860 58.500 61.300 0.101 0.000 1.041 25 I CB 2.452 40.482 38.000 0.049 0.000 1.235 25 I HN 0.255 nan 8.210 nan 0.000 0.423 26 P HA 0.225 nan 4.420 nan 0.000 0.271 26 P C -0.828 176.510 177.300 0.064 0.000 1.216 26 P CA -0.122 63.029 63.100 0.086 0.000 0.771 26 P CB 1.482 33.213 31.700 0.052 0.000 0.864 27 V N 2.477 122.446 119.914 0.092 0.000 2.569 27 V HA 0.136 4.256 4.120 -0.000 0.000 0.301 27 V C 0.195 176.368 176.094 0.133 0.000 1.044 27 V CA -0.630 61.714 62.300 0.073 0.000 0.874 27 V CB 1.791 33.613 31.823 -0.003 0.000 1.002 27 V HN 0.484 nan 8.190 nan 0.000 0.424 28 S N 3.249 119.007 115.700 0.097 0.000 2.544 28 S HA 0.383 4.853 4.470 -0.000 0.000 0.290 28 S C 1.353 176.031 174.600 0.130 0.000 1.276 28 S CA 0.843 59.105 58.200 0.104 0.000 1.075 28 S CB 0.561 63.804 63.200 0.071 0.000 0.849 28 S HN 1.759 nan 8.310 nan 0.000 0.494 29 G N 1.993 110.883 108.800 0.150 0.000 2.205 29 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.261 29 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.261 29 G C 0.636 175.620 174.900 0.140 0.000 0.980 29 G CA 0.787 45.965 45.100 0.130 0.000 0.632 29 G HN 0.834 nan 8.290 nan 0.000 0.533 30 H N 0.336 119.447 119.070 0.068 0.000 2.321 30 H HA 0.106 4.662 4.556 -0.000 0.000 0.300 30 H C 2.553 177.881 175.328 -0.000 0.000 1.087 30 H CA 2.300 58.370 56.048 0.038 0.000 1.319 30 H CB -0.283 29.506 29.762 0.046 0.000 1.379 30 H HN 0.501 nan 8.280 nan 0.000 0.501 31 L N 0.678 121.827 121.223 -0.124 0.000 1.990 31 L HA -0.220 4.120 4.340 -0.000 0.000 0.213 31 L C 2.608 179.346 176.870 -0.221 0.000 1.072 31 L CA 2.446 57.109 54.840 -0.295 0.000 0.755 31 L CB -1.027 40.828 42.059 -0.340 0.000 0.889 31 L HN 0.522 nan 8.230 nan 0.000 0.432 32 Q N -0.837 118.916 119.800 -0.078 0.000 2.061 32 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 32 Q C 2.425 178.401 176.000 -0.040 0.000 0.984 32 Q CA 1.859 57.648 55.803 -0.024 0.000 0.846 32 Q CB -0.153 28.609 28.738 0.040 0.000 0.902 32 Q HN 0.483 nan 8.270 nan 0.000 0.421 33 R N -0.335 120.141 120.500 -0.040 0.000 2.103 33 R HA -0.177 4.163 4.340 -0.000 0.000 0.242 33 R C 2.473 178.729 176.300 -0.073 0.000 1.142 33 R CA 1.597 57.680 56.100 -0.027 0.000 0.960 33 R CB -0.137 30.176 30.300 0.023 0.000 0.858 33 R HN 0.352 nan 8.270 nan 0.000 0.439 34 Q N 0.573 120.255 119.800 -0.197 0.000 2.050 34 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 34 Q C 2.263 178.177 176.000 -0.143 0.000 0.980 34 Q CA 1.388 57.063 55.803 -0.214 0.000 0.840 34 Q CB -0.258 28.238 28.738 -0.404 0.000 0.898 34 Q HN 0.377 nan 8.270 nan 0.000 0.424 35 L N 0.018 121.132 121.223 -0.182 0.000 2.131 35 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 35 L C 2.315 179.276 176.870 0.151 0.000 1.092 35 L CA 0.922 55.660 54.840 -0.169 0.000 0.759 35 L CB -0.584 41.338 42.059 -0.229 0.000 0.903 35 L HN 0.099 nan 8.230 nan 0.000 0.435 36 A N -0.222 122.666 122.820 0.112 0.000 2.024 36 A HA -0.048 4.272 4.320 -0.000 0.000 0.220 36 A C 1.320 178.951 177.584 0.077 0.000 1.164 36 A CA 1.051 53.146 52.037 0.096 0.000 0.643 36 A CB -0.407 18.596 19.000 0.005 0.000 0.806 36 A HN 0.285 nan 8.150 nan 0.000 0.451 40 E N 0.896 121.159 120.200 0.105 0.000 2.265 40 E HA -0.120 4.230 4.350 -0.000 0.000 0.196 40 E C 0.986 177.467 176.600 -0.197 0.000 0.996 40 E CA 0.886 57.241 56.400 -0.076 0.000 0.832 40 E CB -0.714 28.872 29.700 -0.190 0.000 0.756 40 E HN 0.412 nan 8.360 nan 0.000 0.491 41 F N 0.765 120.646 119.950 -0.115 0.000 2.780 41 F HA 0.049 4.576 4.527 -0.000 0.000 0.299 41 F C 1.604 177.228 175.800 -0.294 0.000 1.146 41 F CA 0.679 58.533 58.000 -0.242 0.000 1.428 41 F CB 0.152 38.955 39.000 -0.329 0.000 1.115 41 F HN 0.119 nan 8.300 nan 0.000 0.583 42 H N -0.900 118.313 119.070 0.238 0.000 2.785 42 H HA 0.258 4.814 4.556 -0.000 0.000 0.268 42 H C 0.491 175.869 175.328 0.082 0.000 1.153 42 H CA -0.250 55.891 56.048 0.155 0.000 1.111 42 H CB 0.220 30.049 29.762 0.112 0.000 1.633 42 H HN -0.041 nan 8.280 nan 0.000 0.576 43 R N 1.822 122.395 120.500 0.121 0.000 2.784 43 R HA 0.026 4.365 4.340 -0.000 0.000 0.266 43 R C -1.214 175.128 176.300 0.070 0.000 1.044 43 R CA -1.107 55.034 56.100 0.069 0.000 1.151 43 R CB 0.078 30.387 30.300 0.015 0.000 1.037 43 R HN 0.149 nan 8.270 nan 0.000 0.478 44 P HA -0.111 nan 4.420 nan 0.000 0.219 44 P C -0.244 177.088 177.300 0.052 0.000 1.146 44 P CA 1.214 64.342 63.100 0.047 0.000 0.808 44 P CB 0.338 32.057 31.700 0.032 0.000 0.779 48 D N 0.537 121.013 120.400 0.128 0.000 2.382 48 D HA 0.479 5.119 4.640 -0.000 0.000 0.240 48 D C -0.146 176.269 176.300 0.191 0.000 1.146 48 D CA 0.795 54.843 54.000 0.079 0.000 0.897 48 D CB 0.446 41.267 40.800 0.035 0.000 1.197 48 D HN 0.346 nan 8.370 nan 0.000 0.432 49 F N -2.210 117.792 119.950 0.087 0.000 2.645 49 F HA 0.563 5.090 4.527 -0.000 0.000 0.310 49 F C -0.848 175.002 175.800 0.083 0.000 1.102 49 F CA -0.930 57.109 58.000 0.065 0.000 0.952 49 F CB 1.368 40.375 39.000 0.011 0.000 1.326 49 F HN -0.050 nan 8.300 nan 0.000 0.456 50 T N 3.092 117.796 114.554 0.250 0.000 2.848 50 T HA 0.633 4.983 4.350 -0.000 0.000 0.285 50 T C -0.663 174.100 174.700 0.106 0.000 0.995 50 T CA -0.420 61.789 62.100 0.181 0.000 0.970 50 T CB 1.481 70.543 68.868 0.323 0.000 0.976 50 T HN 0.581 nan 8.240 nan 0.000 0.441 51 I N 3.062 123.704 120.570 0.121 0.000 2.336 51 I HA 0.324 4.494 4.170 -0.000 0.000 0.292 51 I C -0.352 175.824 176.117 0.098 0.000 0.991 51 I CA -0.750 60.584 61.300 0.055 0.000 1.227 51 I CB 1.036 39.099 38.000 0.106 0.000 1.366 51 I HN 0.615 nan 8.210 nan 0.000 0.466 52 H N 6.031 125.038 119.070 -0.105 0.000 2.685 52 H HA 0.309 4.865 4.556 -0.000 0.000 0.307 52 H C -0.765 174.655 175.328 0.153 0.000 1.017 52 H CA -0.692 55.386 56.048 0.050 0.000 1.237 52 H CB 0.935 30.753 29.762 0.093 0.000 1.409 52 H HN 0.565 nan 8.280 nan 0.000 0.488 53 E N 5.117 125.332 120.200 0.025 0.000 2.229 53 E HA 0.114 4.464 4.350 -0.000 0.000 0.283 53 E C -0.588 175.909 176.600 -0.170 0.000 1.030 53 E CA -0.715 55.667 56.400 -0.030 0.000 0.836 53 E CB 0.426 30.185 29.700 0.099 0.000 1.068 53 E HN 0.491 nan 8.360 nan 0.000 0.401 54 Y N 1.883 121.890 120.300 -0.489 0.000 2.497 54 Y HA 0.271 4.821 4.550 -0.000 0.000 0.334 54 Y C 0.441 176.225 175.900 -0.194 0.000 1.199 54 Y CA -0.584 57.300 58.100 -0.360 0.000 1.425 54 Y CB 1.195 39.456 38.460 -0.331 0.000 1.291 54 Y HN 0.522 nan 8.280 nan 0.000 0.562 55 A N 5.522 128.357 122.820 0.025 0.000 2.411 55 A HA 0.591 4.911 4.320 -0.000 0.000 0.285 55 A C -2.302 175.304 177.584 0.036 0.000 1.129 55 A CA -1.308 50.743 52.037 0.023 0.000 0.736 55 A CB 0.161 19.181 19.000 0.034 0.000 1.186 55 A HN 0.575 nan 8.150 nan 0.000 0.445 56 P HA 0.474 nan 4.420 nan 0.000 0.276 56 P C -0.081 177.214 177.300 -0.009 0.000 1.252 56 P CA -0.496 62.608 63.100 0.007 0.000 0.802 56 P CB 0.642 32.345 31.700 0.005 0.000 1.035 57 L N 0.410 121.588 121.223 -0.074 0.000 2.479 57 L HA 0.155 4.495 4.340 -0.000 0.000 0.270 57 L C 0.711 177.518 176.870 -0.105 0.000 1.236 57 L CA -0.046 54.696 54.840 -0.164 0.000 0.823 57 L CB -0.090 41.822 42.059 -0.246 0.000 1.098 57 L HN 0.282 nan 8.230 nan 0.000 0.500 58 I N 0.985 121.464 120.570 -0.152 0.000 2.378 58 I HA 0.142 4.312 4.170 -0.000 0.000 0.291 58 I C -0.306 175.736 176.117 -0.125 0.000 0.992 58 I CA -0.600 60.634 61.300 -0.110 0.000 1.154 58 I CB 1.699 39.630 38.000 -0.115 0.000 1.315 58 I HN 0.467 nan 8.210 nan 0.000 0.448 59 D N 4.290 124.647 120.400 -0.072 0.000 2.339 59 D HA 0.011 4.651 4.640 -0.000 0.000 0.256 59 D C 1.313 177.585 176.300 -0.048 0.000 1.214 59 D CA 0.114 54.086 54.000 -0.046 0.000 0.877 59 D CB 1.317 42.106 40.800 -0.019 0.000 1.111 59 D HN 0.613 nan 8.370 nan 0.000 0.478 60 S N 2.309 117.984 115.700 -0.041 0.000 2.419 60 S HA -0.171 4.299 4.470 -0.000 0.000 0.235 60 S C 1.709 176.343 174.600 0.056 0.000 1.019 60 S CA 1.092 59.294 58.200 0.003 0.000 0.982 60 S CB -0.115 63.155 63.200 0.116 0.000 0.789 60 S HN 0.348 nan 8.310 nan 0.000 0.490 61 S N 1.763 117.484 115.700 0.035 0.000 2.447 61 S HA 0.042 4.512 4.470 -0.000 0.000 0.233 61 S C 0.454 175.043 174.600 -0.019 0.000 1.006 61 S CA 0.696 58.905 58.200 0.016 0.000 0.957 61 S CB -0.318 62.890 63.200 0.012 0.000 0.773 61 S HN 0.648 nan 8.310 nan 0.000 0.507 65 P HA 0.025 nan 4.420 nan 0.000 0.220 65 P C 1.146 178.254 177.300 -0.319 0.000 1.148 65 P CA 1.117 63.572 63.100 -1.075 0.000 0.803 65 P CB -0.001 31.333 31.700 -0.610 0.000 0.782 66 E N -0.397 119.681 120.200 -0.204 0.000 2.118 66 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 66 E C 1.655 178.282 176.600 0.045 0.000 0.992 66 E CA 1.305 57.681 56.400 -0.040 0.000 0.804 66 E CB -0.654 29.023 29.700 -0.039 0.000 0.741 66 E HN 0.339 nan 8.360 nan 0.000 0.458 67 D N -0.566 119.824 120.400 -0.016 0.000 2.117 67 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 67 D C 1.602 178.067 176.300 0.274 0.000 0.982 67 D CA 0.684 54.762 54.000 0.130 0.000 0.828 67 D CB -0.257 40.576 40.800 0.054 0.000 0.967 67 D HN 0.272 nan 8.370 nan 0.000 0.464 68 W N 1.611 122.986 121.300 0.125 0.000 2.318 68 W HA -0.171 4.489 4.660 -0.000 0.000 0.313 68 W C 2.546 179.151 176.519 0.144 0.000 1.221 68 W CA 0.533 57.952 57.345 0.125 0.000 1.266 68 W CB -1.457 28.062 29.460 0.099 0.000 1.150 68 W HN 0.114 nan 8.180 nan 0.000 0.496 69 Q N -0.805 119.219 119.800 0.372 0.000 2.084 69 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 69 Q C 2.316 178.486 176.000 0.284 0.000 0.978 69 Q CA 2.265 58.233 55.803 0.274 0.000 0.844 69 Q CB -0.934 27.924 28.738 0.200 0.000 0.898 69 Q HN 0.522 nan 8.270 nan 0.000 0.426 70 H N -0.868 118.305 119.070 0.173 0.000 2.352 70 H HA -0.124 4.432 4.556 -0.000 0.000 0.299 70 H C 1.813 177.288 175.328 0.244 0.000 1.097 70 H CA 1.510 57.658 56.048 0.167 0.000 1.311 70 H CB 0.029 29.885 29.762 0.158 0.000 1.377 70 H HN 0.327 nan 8.280 nan 0.000 0.504 71 I N 0.686 121.461 120.570 0.342 0.000 2.202 71 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 71 I C 2.955 179.205 176.117 0.222 0.000 1.091 71 I CA 0.859 62.331 61.300 0.286 0.000 1.368 71 I CB -0.425 37.711 38.000 0.227 0.000 1.058 71 I HN 0.353 nan 8.210 nan 0.000 0.410 72 A N 2.134 125.068 122.820 0.189 0.000 1.908 72 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 72 A C 1.946 179.576 177.584 0.076 0.000 1.181 72 A CA 2.424 54.522 52.037 0.102 0.000 0.627 72 A CB -1.008 18.057 19.000 0.108 0.000 0.818 72 A HN 0.660 nan 8.150 nan 0.000 0.445 73 N N -0.451 118.329 118.700 0.133 0.000 2.457 73 N HA -0.094 4.646 4.740 -0.000 0.000 0.180 73 N C 1.065 176.643 175.510 0.114 0.000 1.050 73 N CA 1.457 54.569 53.050 0.102 0.000 0.906 73 N CB -0.361 38.190 38.487 0.106 0.000 0.968 73 N HN 0.410 nan 8.380 nan 0.000 0.445 74 D N 0.653 121.168 120.400 0.191 0.000 2.103 74 D HA 0.037 4.677 4.640 -0.000 0.000 0.199 74 D C 1.773 178.121 176.300 0.079 0.000 0.978 74 D CA 0.705 54.831 54.000 0.210 0.000 0.829 74 D CB -0.110 40.936 40.800 0.410 0.000 0.981 74 D HN 0.323 nan 8.370 nan 0.000 0.464 75 I N 0.529 121.116 120.570 0.027 0.000 2.179 75 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 75 I C 2.597 178.591 176.117 -0.205 0.000 1.088 75 I CA 0.918 62.078 61.300 -0.233 0.000 1.357 75 I CB -0.367 37.442 38.000 -0.318 0.000 1.051 75 I HN 0.146 nan 8.210 nan 0.000 0.409 76 Q N 1.409 121.138 119.800 -0.119 0.000 2.045 76 Q HA -0.288 4.052 4.340 -0.000 0.000 0.206 76 Q C 2.129 178.123 176.000 -0.010 0.000 0.991 76 Q CA 2.484 58.228 55.803 -0.099 0.000 0.851 76 Q CB -0.262 28.430 28.738 -0.076 0.000 0.911 76 Q HN 0.731 nan 8.270 nan 0.000 0.418 77 Q N -1.353 118.449 119.800 0.003 0.000 2.369 77 Q HA -0.014 4.326 4.340 -0.000 0.000 0.206 77 Q C 0.838 176.862 176.000 0.039 0.000 0.963 77 Q CA 0.934 56.750 55.803 0.022 0.000 0.894 77 Q CB 0.021 28.769 28.738 0.017 0.000 0.965 77 Q HN 0.284 nan 8.270 nan 0.000 0.475 78 N N -0.521 118.199 118.700 0.034 0.000 2.205 78 N HA -0.002 4.738 4.740 -0.000 0.000 0.201 78 N C 0.576 176.306 175.510 0.367 0.000 1.128 78 N CA -0.043 53.077 53.050 0.118 0.000 0.867 78 N CB 0.174 38.546 38.487 -0.191 0.000 0.996 78 N HN 0.238 nan 8.380 nan 0.000 0.503 79 Y N 2.349 122.722 120.300 0.122 0.000 2.165 79 Y HA -0.173 4.377 4.550 -0.000 0.000 0.286 79 Y C 1.507 177.572 175.900 0.275 0.000 1.155 79 Y CA 1.667 59.893 58.100 0.210 0.000 1.164 79 Y CB 0.075 38.538 38.460 0.004 0.000 0.978 79 Y HN -0.021 nan 8.280 nan 0.000 0.513 80 D N -0.646 119.853 120.400 0.164 0.000 2.323 80 D HA -0.071 4.569 4.640 -0.000 0.000 0.209 80 D C 1.937 178.204 176.300 -0.054 0.000 0.973 80 D CA 0.492 54.497 54.000 0.009 0.000 0.874 80 D CB -0.035 40.792 40.800 0.046 0.000 0.930 80 D HN 0.355 nan 8.370 nan 0.000 0.521 81 L N -0.535 120.656 121.223 -0.054 0.000 2.341 81 L HA 0.072 4.412 4.340 -0.000 0.000 0.214 81 L C -0.281 176.280 176.870 -0.515 0.000 1.115 81 L CA 1.010 55.664 54.840 -0.310 0.000 0.820 81 L CB -0.112 41.690 42.059 -0.428 0.000 0.944 81 L HN -0.165 nan 8.230 nan 0.000 0.452 82 Y N -1.463 118.790 120.300 -0.078 0.000 2.602 82 Y HA 0.331 4.881 4.550 -0.000 0.000 0.342 82 Y C 1.046 176.774 175.900 -0.287 0.000 1.029 82 Y CA -0.987 56.988 58.100 -0.208 0.000 1.080 82 Y CB 0.902 39.147 38.460 -0.358 0.000 1.284 82 Y HN -0.170 nan 8.280 nan 0.000 0.485 83 D N 0.190 120.520 120.400 -0.117 0.000 2.354 83 D HA 0.250 4.890 4.640 -0.000 0.000 0.209 83 D C 0.529 176.704 176.300 -0.207 0.000 1.015 83 D CA 0.730 54.643 54.000 -0.144 0.000 0.867 83 D CB 0.905 41.648 40.800 -0.095 0.000 0.933 83 D HN 0.709 nan 8.370 nan 0.000 0.520 84 G N -0.143 108.384 108.800 -0.456 0.000 2.495 84 G HA2 0.475 4.435 3.960 -0.000 0.000 0.294 84 G HA3 0.475 4.435 3.960 -0.000 0.000 0.294 84 G C -1.985 172.365 174.900 -0.916 0.000 1.397 84 G CA -0.860 43.965 45.100 -0.458 0.000 0.790 84 G HN -0.026 nan 8.290 nan 0.000 0.486 85 F N -0.515 119.485 119.950 0.084 0.000 2.574 85 F HA 0.610 5.137 4.527 -0.000 0.000 0.313 85 F C -0.167 175.669 175.800 0.060 0.000 1.130 85 F CA -0.902 57.166 58.000 0.113 0.000 0.936 85 F CB 2.753 41.856 39.000 0.172 0.000 1.219 85 F HN 0.316 nan 8.300 nan 0.000 0.445 86 V N 4.927 124.928 119.914 0.144 0.000 2.448 86 V HA 0.480 4.600 4.120 -0.000 0.000 0.295 86 V C -0.512 175.625 176.094 0.071 0.000 1.025 86 V CA -0.652 61.688 62.300 0.065 0.000 0.859 86 V CB 1.860 33.664 31.823 -0.032 0.000 0.988 86 V HN 0.445 nan 8.190 nan 0.000 0.431 87 I N 6.056 126.674 120.570 0.079 0.000 2.330 87 I HA 0.424 4.594 4.170 -0.000 0.000 0.289 87 I C -0.098 176.056 176.117 0.063 0.000 1.001 87 I CA -0.430 60.908 61.300 0.063 0.000 1.193 87 I CB 1.374 39.425 38.000 0.086 0.000 1.345 87 I HN 0.382 nan 8.210 nan 0.000 0.461 88 L N 6.414 127.666 121.223 0.049 0.000 2.312 88 L HA 0.478 4.818 4.340 -0.000 0.000 0.281 88 L C -0.052 176.918 176.870 0.167 0.000 1.070 88 L CA -0.251 54.652 54.840 0.106 0.000 0.805 88 L CB 0.949 43.053 42.059 0.075 0.000 1.174 88 L HN 0.543 nan 8.230 nan 0.000 0.434 89 H N 1.316 120.430 119.070 0.073 0.000 3.046 89 H HA 0.327 4.883 4.556 -0.000 0.000 0.361 89 H C -0.641 174.744 175.328 0.095 0.000 1.235 89 H CA -0.410 55.668 56.048 0.049 0.000 1.146 89 H CB 2.303 32.079 29.762 0.024 0.000 1.859 89 H HN 0.675 nan 8.280 nan 0.000 0.548 90 G N 0.455 109.371 108.800 0.194 0.000 2.569 90 G HA2 0.174 4.134 3.960 -0.000 0.000 0.249 90 G HA3 0.174 4.134 3.960 -0.000 0.000 0.249 90 G C 1.093 176.208 174.900 0.358 0.000 1.216 90 G CA 0.292 45.531 45.100 0.233 0.000 0.845 90 G HN 0.669 nan 8.290 nan 0.000 0.568 91 T N -1.403 113.309 114.554 0.264 0.000 2.985 91 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 91 T C 1.555 176.410 174.700 0.258 0.000 1.076 91 T CA 1.394 63.665 62.100 0.285 0.000 1.135 91 T CB -0.111 68.871 68.868 0.191 0.000 0.890 91 T HN 0.339 nan 8.240 nan 0.000 0.480 92 D N 2.485 122.996 120.400 0.185 0.000 2.133 92 D HA -0.052 4.588 4.640 -0.000 0.000 0.192 92 D C 1.533 177.970 176.300 0.229 0.000 1.001 92 D CA 1.924 56.011 54.000 0.145 0.000 0.844 92 D CB -0.405 40.461 40.800 0.110 0.000 0.944 92 D HN 0.731 nan 8.370 nan 0.000 0.447 96 F N 1.817 121.729 119.950 -0.063 0.000 2.102 96 F HA -0.100 4.427 4.527 -0.000 0.000 0.298 96 F C 2.711 178.318 175.800 -0.321 0.000 1.105 96 F CA 2.506 60.451 58.000 -0.091 0.000 1.239 96 F CB -0.652 38.422 39.000 0.124 0.000 0.991 96 F HN 0.210 nan 8.300 nan 0.000 0.474 97 T N -0.088 114.442 114.554 -0.040 0.000 2.684 97 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 97 T C 2.271 176.781 174.700 -0.317 0.000 1.036 97 T CA 1.370 63.317 62.100 -0.254 0.000 1.148 97 T CB -0.720 68.118 68.868 -0.049 0.000 0.863 97 T HN 0.299 nan 8.240 nan 0.000 0.436 98 A N 1.347 124.006 122.820 -0.269 0.000 1.908 98 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 98 A C 2.617 180.036 177.584 -0.275 0.000 1.181 98 A CA 2.135 54.028 52.037 -0.240 0.000 0.627 98 A CB -0.896 17.970 19.000 -0.223 0.000 0.818 98 A HN 0.461 nan 8.150 nan 0.000 0.445 99 S N -0.138 115.392 115.700 -0.284 0.000 2.355 99 S HA -0.003 4.467 4.470 -0.000 0.000 0.222 99 S C 2.354 176.770 174.600 -0.307 0.000 1.031 99 S CA 1.159 59.190 58.200 -0.281 0.000 0.993 99 S CB -0.557 62.547 63.200 -0.161 0.000 0.859 99 S HN 0.813 nan 8.310 nan 0.000 0.453 100 A N 1.771 124.341 122.820 -0.416 0.000 1.865 100 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 100 A C 2.142 179.570 177.584 -0.260 0.000 1.191 100 A CA 1.335 53.097 52.037 -0.459 0.000 0.623 100 A CB -0.929 17.225 19.000 -1.410 0.000 0.826 100 A HN 0.444 nan 8.150 nan 0.000 0.444 101 L N 0.558 121.613 121.223 -0.279 0.000 2.079 101 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 101 L C 3.054 179.797 176.870 -0.213 0.000 1.081 101 L CA 1.644 56.385 54.840 -0.165 0.000 0.752 101 L CB -0.600 41.386 42.059 -0.122 0.000 0.896 101 L HN 0.670 nan 8.230 nan 0.000 0.433 102 S N -0.152 115.343 115.700 -0.342 0.000 2.370 102 S HA -0.144 4.326 4.470 -0.000 0.000 0.226 102 S C 0.899 175.179 174.600 -0.532 0.000 1.033 102 S CA 0.487 58.413 58.200 -0.456 0.000 1.011 102 S CB -0.657 62.180 63.200 -0.605 0.000 0.852 102 S HN 0.128 nan 8.310 nan 0.000 0.457 106 E N 2.337 122.512 120.200 -0.041 0.000 2.316 106 E HA 0.201 4.551 4.350 -0.000 0.000 0.275 106 E C 0.253 176.831 176.600 -0.037 0.000 1.029 106 E CA -0.054 56.351 56.400 0.009 0.000 0.871 106 E CB 0.534 30.330 29.700 0.161 0.000 1.022 106 E HN 0.494 nan 8.360 nan 0.000 0.418 107 N N 2.116 120.811 118.700 -0.009 0.000 2.818 107 N HA -0.212 4.528 4.740 -0.000 0.000 0.250 107 N C -0.572 174.939 175.510 0.001 0.000 1.108 107 N CA 0.448 53.498 53.050 -0.001 0.000 0.745 107 N CB -1.521 36.966 38.487 -0.001 0.000 1.104 107 N HN 0.460 nan 8.380 nan 0.000 0.557 108 L N 0.770 121.985 121.223 -0.013 0.000 2.601 108 L HA 0.214 4.554 4.340 -0.000 0.000 0.277 108 L C 1.071 178.012 176.870 0.118 0.000 1.219 108 L CA 0.974 55.834 54.840 0.034 0.000 0.915 108 L CB 0.283 42.349 42.059 0.011 0.000 1.160 108 L HN 0.289 nan 8.230 nan 0.000 0.494 109 A N 5.619 128.586 122.820 0.244 0.000 2.610 109 A HA 0.420 4.740 4.320 -0.000 0.000 0.291 109 A C 0.322 178.011 177.584 0.175 0.000 1.116 109 A CA -0.398 51.751 52.037 0.186 0.000 0.963 109 A CB -0.086 19.015 19.000 0.169 0.000 1.220 109 A HN 0.686 nan 8.150 nan 0.000 0.530 110 K N 0.670 121.212 120.400 0.238 0.000 2.512 110 K HA 0.503 4.823 4.320 -0.000 0.000 0.263 110 K C -3.221 173.513 176.600 0.223 0.000 0.966 110 K CA -2.215 54.186 56.287 0.191 0.000 0.851 110 K CB 2.606 35.236 32.500 0.215 0.000 1.395 110 K HN -0.047 nan 8.250 nan 0.000 0.440 111 P HA 0.135 nan 4.420 nan 0.000 0.279 111 P C -0.823 176.624 177.300 0.246 0.000 1.239 111 P CA -0.376 62.811 63.100 0.145 0.000 0.789 111 P CB 0.859 32.599 31.700 0.066 0.000 0.933 112 V N 5.348 125.374 119.914 0.187 0.000 2.407 112 V HA 0.366 4.486 4.120 -0.000 0.000 0.291 112 V C 0.296 176.456 176.094 0.110 0.000 1.018 112 V CA -0.440 61.981 62.300 0.202 0.000 0.842 112 V CB 1.289 33.193 31.823 0.135 0.000 0.996 112 V HN 0.393 nan 8.190 nan 0.000 0.426 113 I N 5.922 126.554 120.570 0.104 0.000 2.362 113 I HA 0.466 4.636 4.170 -0.000 0.000 0.289 113 I C -0.681 175.475 176.117 0.064 0.000 0.994 113 I CA -0.640 60.700 61.300 0.067 0.000 1.158 113 I CB 1.772 39.792 38.000 0.033 0.000 1.315 113 I HN 0.336 nan 8.210 nan 0.000 0.451 114 I N 4.817 125.411 120.570 0.040 0.000 2.365 114 I HA 0.495 4.665 4.170 -0.000 0.000 0.291 114 I C 0.375 176.520 176.117 0.047 0.000 1.004 114 I CA 0.027 61.335 61.300 0.013 0.000 1.311 114 I CB 1.000 38.946 38.000 -0.090 0.000 1.401 114 I HN 0.579 nan 8.210 nan 0.000 0.491 115 T N 2.917 117.523 114.554 0.086 0.000 2.671 115 T HA 0.870 5.220 4.350 -0.000 0.000 0.300 115 T C -0.418 174.397 174.700 0.192 0.000 1.238 115 T CA 0.037 62.239 62.100 0.169 0.000 1.020 115 T CB 2.049 71.062 68.868 0.242 0.000 1.503 115 T HN 1.011 nan 8.240 nan 0.000 0.497 116 G N 0.638 109.612 108.800 0.289 0.000 2.364 116 G HA2 0.606 4.566 3.960 -0.000 0.000 0.286 116 G HA3 0.606 4.566 3.960 -0.000 0.000 0.286 116 G C -1.169 173.945 174.900 0.358 0.000 1.241 116 G CA 0.290 45.559 45.100 0.282 0.000 0.887 116 G HN 1.664 nan 8.290 nan 0.000 0.484 117 S N -2.028 113.882 115.700 0.349 0.000 2.611 117 S HA 0.472 4.942 4.470 -0.000 0.000 0.268 117 S C 0.355 175.122 174.600 0.278 0.000 1.156 117 S CA 0.304 58.673 58.200 0.282 0.000 0.817 117 S CB 1.729 64.964 63.200 0.059 0.000 1.122 117 S HN 0.906 nan 8.310 nan 0.000 0.466 118 Q N -0.414 119.535 119.800 0.248 0.000 2.302 118 Q HA 0.223 4.563 4.340 -0.000 0.000 0.202 118 Q C -0.271 175.759 176.000 0.050 0.000 0.936 118 Q CA 0.692 56.611 55.803 0.195 0.000 0.886 118 Q CB 0.115 29.001 28.738 0.247 0.000 0.986 118 Q HN 0.703 nan 8.270 nan 0.000 0.487 119 I N 2.278 122.840 120.570 -0.013 0.000 2.474 119 I HA 0.415 4.584 4.170 -0.000 0.000 0.294 119 I C -2.360 173.636 176.117 -0.202 0.000 1.005 119 I CA -3.149 58.067 61.300 -0.140 0.000 1.113 119 I CB 1.054 39.041 38.000 -0.020 0.000 1.289 119 I HN -0.079 nan 8.210 nan 0.000 0.436 120 P HA 0.062 nan 4.420 nan 0.000 0.267 120 P C 1.112 178.348 177.300 -0.107 0.000 1.200 120 P CA -0.204 62.765 63.100 -0.217 0.000 0.772 120 P CB 0.852 32.425 31.700 -0.211 0.000 0.855 121 L N 3.486 124.646 121.223 -0.105 0.000 2.089 121 L HA -0.265 4.075 4.340 -0.000 0.000 0.213 121 L C 1.979 178.817 176.870 -0.053 0.000 1.079 121 L CA 2.475 57.256 54.840 -0.097 0.000 0.758 121 L CB -0.977 40.972 42.059 -0.184 0.000 0.891 121 L HN 0.418 nan 8.230 nan 0.000 0.433 122 A N -1.506 121.302 122.820 -0.021 0.000 2.167 122 A HA -0.005 4.315 4.320 -0.000 0.000 0.214 122 A C 0.861 178.475 177.584 0.049 0.000 1.151 122 A CA 0.198 52.251 52.037 0.027 0.000 0.735 122 A CB -0.500 18.576 19.000 0.127 0.000 0.802 122 A HN 0.552 nan 8.150 nan 0.000 0.467 123 E N -0.032 120.191 120.200 0.039 0.000 2.259 123 E HA 0.316 4.666 4.350 -0.000 0.000 0.281 123 E C -0.701 175.922 176.600 0.037 0.000 1.027 123 E CA -0.781 55.650 56.400 0.053 0.000 0.838 123 E CB 1.267 31.008 29.700 0.067 0.000 1.066 123 E HN 0.334 nan 8.360 nan 0.000 0.401 124 L N 3.725 124.972 121.223 0.041 0.000 2.559 124 L HA -0.123 4.217 4.340 -0.000 0.000 0.282 124 L C 0.550 177.433 176.870 0.023 0.000 1.232 124 L CA 0.890 55.747 54.840 0.029 0.000 0.885 124 L CB -0.127 41.950 42.059 0.029 0.000 1.131 124 L HN 0.636 nan 8.230 nan 0.000 0.498 125 R N 1.054 121.560 120.500 0.011 0.000 3.951 125 R HA -0.161 4.179 4.340 -0.000 0.000 0.352 125 R C 0.027 176.326 176.300 -0.001 0.000 1.178 125 R CA 0.764 56.865 56.100 0.002 0.000 0.949 125 R CB -2.672 27.631 30.300 0.005 0.000 1.452 125 R HN 0.857 nan 8.270 nan 0.000 0.540 126 S N 0.650 116.350 115.700 0.000 0.000 2.565 126 S HA 0.151 4.621 4.470 -0.000 0.000 0.276 126 S C 1.258 175.842 174.600 -0.028 0.000 1.326 126 S CA -0.251 57.944 58.200 -0.009 0.000 1.045 126 S CB 1.369 64.558 63.200 -0.017 0.000 0.918 126 S HN 0.246 nan 8.310 nan 0.000 0.505 127 D N 2.660 123.034 120.400 -0.043 0.000 2.310 127 D HA -0.044 4.596 4.640 -0.000 0.000 0.212 127 D C 1.718 177.971 176.300 -0.078 0.000 0.965 127 D CA 1.184 55.130 54.000 -0.090 0.000 0.879 127 D CB -1.079 39.628 40.800 -0.155 0.000 0.921 127 D HN 0.690 nan 8.370 nan 0.000 0.510 128 G N 0.437 109.207 108.800 -0.050 0.000 2.446 128 G HA2 -0.337 3.622 3.960 -0.000 0.000 0.217 128 G HA3 -0.337 3.622 3.960 -0.000 0.000 0.217 128 G C 1.516 176.407 174.900 -0.016 0.000 1.168 128 G CA 0.626 45.700 45.100 -0.044 0.000 0.771 128 G HN 0.260 nan 8.290 nan 0.000 0.551 129 Q N 0.290 120.096 119.800 0.010 0.000 2.084 129 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 129 Q C 2.652 178.698 176.000 0.076 0.000 0.978 129 Q CA 2.011 57.874 55.803 0.099 0.000 0.844 129 Q CB -0.660 28.130 28.738 0.087 0.000 0.898 129 Q HN 0.450 nan 8.270 nan 0.000 0.426 130 T N 1.522 116.077 114.554 0.002 0.000 2.746 130 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 130 T C 1.567 176.284 174.700 0.029 0.000 1.039 130 T CA 1.348 63.435 62.100 -0.022 0.000 1.142 130 T CB -0.190 68.655 68.868 -0.039 0.000 0.866 130 T HN 0.289 nan 8.240 nan 0.000 0.444 131 N N 1.088 119.816 118.700 0.046 0.000 2.142 131 N HA 0.016 4.756 4.740 -0.000 0.000 0.186 131 N C 1.711 177.263 175.510 0.070 0.000 1.023 131 N CA 0.549 53.687 53.050 0.147 0.000 0.852 131 N CB -0.630 37.897 38.487 0.066 0.000 0.998 131 N HN 0.197 nan 8.380 nan 0.000 0.424 132 L N 0.709 121.952 121.223 0.034 0.000 2.027 132 L HA 0.018 4.358 4.340 -0.000 0.000 0.206 132 L C 2.027 178.906 176.870 0.015 0.000 1.074 132 L CA 1.167 56.011 54.840 0.006 0.000 0.745 132 L CB -0.953 41.093 42.059 -0.022 0.000 0.898 132 L HN 0.086 nan 8.230 nan 0.000 0.433 133 L N -0.001 121.241 121.223 0.032 0.000 2.013 133 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 133 L C 2.094 178.837 176.870 -0.211 0.000 1.073 133 L CA 2.263 56.950 54.840 -0.255 0.000 0.753 133 L CB -0.828 40.936 42.059 -0.492 0.000 0.890 133 L HN 0.410 nan 8.230 nan 0.000 0.432 134 N N -0.828 117.748 118.700 -0.207 0.000 2.270 134 N HA -0.032 4.708 4.740 -0.000 0.000 0.181 134 N C 1.784 177.020 175.510 -0.457 0.000 1.016 134 N CA 1.078 53.948 53.050 -0.300 0.000 0.870 134 N CB -0.283 38.005 38.487 -0.332 0.000 0.979 134 N HN 0.496 nan 8.380 nan 0.000 0.431 135 A N 0.708 123.248 122.820 -0.467 0.000 1.902 135 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 135 A C 2.084 179.541 177.584 -0.212 0.000 1.181 135 A CA 0.995 52.799 52.037 -0.388 0.000 0.623 135 A CB -0.731 18.144 19.000 -0.209 0.000 0.818 135 A HN 0.197 nan 8.150 nan 0.000 0.443 136 L N -2.286 118.842 121.223 -0.159 0.000 2.017 136 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 136 L C 2.604 179.437 176.870 -0.061 0.000 1.073 136 L CA 1.958 56.732 54.840 -0.110 0.000 0.745 136 L CB -0.652 41.331 42.059 -0.128 0.000 0.894 136 L HN 0.581 nan 8.230 nan 0.000 0.432 137 Y N 0.414 120.615 120.300 -0.166 0.000 2.181 137 Y HA -0.238 4.312 4.550 -0.000 0.000 0.288 137 Y C 2.314 178.172 175.900 -0.071 0.000 1.146 137 Y CA 1.506 59.537 58.100 -0.115 0.000 1.164 137 Y CB -0.119 38.259 38.460 -0.136 0.000 0.982 137 Y HN 0.006 nan 8.280 nan 0.000 0.515 138 L N -0.666 120.508 121.223 -0.082 0.000 2.056 138 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 138 L C 2.787 179.588 176.870 -0.114 0.000 1.078 138 L CA 1.076 55.856 54.840 -0.099 0.000 0.749 138 L CB -1.033 40.921 42.059 -0.174 0.000 0.901 138 L HN 0.294 nan 8.230 nan 0.000 0.433 139 A N 0.099 122.846 122.820 -0.122 0.000 1.940 139 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 139 A C 2.472 179.986 177.584 -0.116 0.000 1.176 139 A CA 2.009 53.992 52.037 -0.091 0.000 0.631 139 A CB -0.633 18.320 19.000 -0.079 0.000 0.814 139 A HN 0.432 nan 8.150 nan 0.000 0.446 140 A N -0.512 122.212 122.820 -0.161 0.000 1.898 140 A HA -0.049 4.271 4.320 -0.000 0.000 0.214 140 A C 1.788 179.217 177.584 -0.257 0.000 1.183 140 A CA 1.628 53.556 52.037 -0.182 0.000 0.622 140 A CB -0.373 18.529 19.000 -0.164 0.000 0.824 140 A HN 0.625 nan 8.150 nan 0.000 0.444 141 N N -1.694 116.769 118.700 -0.394 0.000 2.294 141 N HA 0.099 4.839 4.740 -0.000 0.000 0.186 141 N C -0.061 175.062 175.510 -0.645 0.000 1.107 141 N CA 0.191 52.918 53.050 -0.539 0.000 0.884 141 N CB 0.383 38.366 38.487 -0.840 0.000 1.030 141 N HN 0.460 nan 8.380 nan 0.000 0.482 142 H N 0.290 119.225 119.070 -0.226 0.000 2.624 142 H HA 0.227 4.783 4.556 -0.000 0.000 0.233 142 H C -2.561 172.712 175.328 -0.092 0.000 1.376 142 H CA -1.373 54.600 56.048 -0.125 0.000 1.137 142 H CB 0.444 30.150 29.762 -0.093 0.000 1.867 142 H HN 0.150 nan 8.280 nan 0.000 0.547 143 P HA 0.018 nan 4.420 nan 0.000 0.267 143 P C 0.165 177.470 177.300 0.009 0.000 1.205 143 P CA 0.012 63.101 63.100 -0.019 0.000 0.765 143 P CB 1.777 33.454 31.700 -0.038 0.000 0.828 144 V N 4.441 124.368 119.914 0.021 0.000 2.444 144 V HA 0.199 4.319 4.120 -0.000 0.000 0.294 144 V C 0.434 176.548 176.094 0.034 0.000 1.022 144 V CA -0.608 61.708 62.300 0.026 0.000 0.850 144 V CB 1.286 33.125 31.823 0.026 0.000 0.992 144 V HN 0.425 nan 8.190 nan 0.000 0.426 145 N N 5.115 123.836 118.700 0.035 0.000 3.124 145 N HA 0.339 5.079 4.740 -0.000 0.000 0.284 145 N C -0.146 175.387 175.510 0.039 0.000 1.209 145 N CA 0.070 53.151 53.050 0.052 0.000 1.149 145 N CB 0.399 38.920 38.487 0.055 0.000 1.434 145 N HN 0.757 nan 8.380 nan 0.000 0.529 146 E N -0.907 119.312 120.200 0.032 0.000 2.445 146 E HA 0.304 4.654 4.350 -0.000 0.000 0.279 146 E C -0.916 175.684 176.600 0.000 0.000 1.018 146 E CA -0.850 55.549 56.400 -0.001 0.000 0.816 146 E CB 1.990 31.682 29.700 -0.014 0.000 1.356 146 E HN -0.125 nan 8.360 nan 0.000 0.462 147 V N 2.267 122.154 119.914 -0.044 0.000 2.405 147 V HA 0.192 4.312 4.120 -0.000 0.000 0.264 147 V C 0.126 176.196 176.094 -0.041 0.000 1.048 147 V CA 0.066 62.337 62.300 -0.048 0.000 0.966 147 V CB 0.209 31.967 31.823 -0.109 0.000 1.015 147 V HN 0.665 nan 8.190 nan 0.000 0.477 148 S N 5.515 121.215 115.700 0.001 0.000 2.677 148 S HA 0.875 5.345 4.470 -0.000 0.000 0.304 148 S C -0.875 173.751 174.600 0.043 0.000 1.108 148 S CA -0.896 57.322 58.200 0.031 0.000 0.944 148 S CB 2.243 65.479 63.200 0.059 0.000 1.127 148 S HN 0.569 nan 8.310 nan 0.000 0.511 149 L N 1.367 122.647 121.223 0.096 0.000 2.381 149 L HA 0.714 5.054 4.340 -0.000 0.000 0.274 149 L C -1.877 175.146 176.870 0.256 0.000 0.988 149 L CA -0.848 54.036 54.840 0.074 0.000 0.824 149 L CB 1.518 43.521 42.059 -0.092 0.000 1.263 149 L HN 0.825 nan 8.230 nan 0.000 0.410 150 F N 5.760 125.758 119.950 0.081 0.000 2.444 150 F HA 0.705 5.232 4.527 -0.000 0.000 0.342 150 F C -1.347 174.611 175.800 0.265 0.000 1.121 150 F CA -0.498 57.577 58.000 0.125 0.000 0.997 150 F CB 1.227 40.249 39.000 0.037 0.000 1.130 150 F HN 0.400 nan 8.300 nan 0.000 0.454 151 F N 4.084 123.693 119.950 -0.569 0.000 2.725 151 F HA 0.219 4.746 4.527 -0.000 0.000 0.309 151 F C -0.155 175.466 175.800 -0.298 0.000 1.132 151 F CA -1.199 56.632 58.000 -0.282 0.000 0.957 151 F CB 1.425 40.474 39.000 0.083 0.000 1.286 151 F HN 0.607 nan 8.300 nan 0.000 0.440 152 N N 2.699 121.210 118.700 -0.315 0.000 2.735 152 N HA -0.308 4.432 4.740 -0.000 0.000 0.248 152 N C -0.243 175.116 175.510 -0.252 0.000 1.083 152 N CA 0.889 53.865 53.050 -0.123 0.000 0.703 152 N CB -1.424 37.183 38.487 0.200 0.000 1.005 152 N HN 0.784 nan 8.380 nan 0.000 0.550 153 N N -1.804 116.620 118.700 -0.460 0.000 2.708 153 N HA -0.269 4.471 4.740 -0.000 0.000 0.251 153 N C -1.019 174.292 175.510 -0.332 0.000 1.123 153 N CA 1.232 54.091 53.050 -0.319 0.000 0.739 153 N CB -0.472 37.945 38.487 -0.116 0.000 1.113 153 N HN 0.625 nan 8.380 nan 0.000 0.561 154 Q N -0.019 119.411 119.800 -0.617 0.000 2.372 154 Q HA 0.634 4.974 4.340 -0.000 0.000 0.273 154 Q C -1.346 174.306 176.000 -0.581 0.000 1.078 154 Q CA -0.876 54.595 55.803 -0.554 0.000 0.806 154 Q CB 2.449 30.718 28.738 -0.781 0.000 1.332 154 Q HN 0.145 nan 8.270 nan 0.000 0.435 155 L N 2.713 123.762 121.223 -0.291 0.000 2.276 155 L HA 0.513 4.853 4.340 -0.000 0.000 0.286 155 L C -1.701 175.038 176.870 -0.218 0.000 1.024 155 L CA 0.001 54.816 54.840 -0.041 0.000 0.826 155 L CB 0.283 42.420 42.059 0.130 0.000 1.211 155 L HN 0.463 nan 8.230 nan 0.000 0.422 156 F N 3.161 123.135 119.950 0.040 0.000 2.399 156 F HA 0.513 5.040 4.527 -0.000 0.000 0.328 156 F C 0.743 176.534 175.800 -0.014 0.000 1.084 156 F CA -0.693 57.309 58.000 0.004 0.000 1.053 156 F CB 0.816 39.806 39.000 -0.016 0.000 1.209 156 F HN 0.379 nan 8.300 nan 0.000 0.502 157 R N 1.038 121.634 120.500 0.160 0.000 2.458 157 R HA 0.123 4.463 4.340 -0.000 0.000 0.303 157 R C 1.264 177.576 176.300 0.019 0.000 1.013 157 R CA 0.436 56.570 56.100 0.058 0.000 1.026 157 R CB 0.431 30.744 30.300 0.022 0.000 0.948 157 R HN 0.959 nan 8.270 nan 0.000 0.417 158 G N 3.635 112.410 108.800 -0.042 0.000 2.440 158 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.218 158 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.218 158 G C 0.903 175.713 174.900 -0.149 0.000 1.154 158 G CA 0.916 45.953 45.100 -0.106 0.000 0.767 158 G HN 0.847 nan 8.290 nan 0.000 0.552 159 N N -0.428 118.168 118.700 -0.173 0.000 2.434 159 N HA 0.065 4.805 4.740 -0.000 0.000 0.196 159 N C 1.453 176.906 175.510 -0.096 0.000 1.183 159 N CA 0.071 53.012 53.050 -0.182 0.000 0.849 159 N CB 0.152 38.450 38.487 -0.314 0.000 0.992 159 N HN 0.141 nan 8.380 nan 0.000 0.460 160 R N -0.302 120.155 120.500 -0.071 0.000 2.476 160 R HA 0.154 4.494 4.340 -0.000 0.000 0.276 160 R C 0.019 176.280 176.300 -0.065 0.000 0.941 160 R CA 0.223 56.301 56.100 -0.037 0.000 1.088 160 R CB 0.061 30.366 30.300 0.009 0.000 1.216 160 R HN 0.437 nan 8.270 nan 0.000 0.533 161 T N -1.546 112.938 114.554 -0.115 0.000 2.922 161 T HA 0.497 4.847 4.350 -0.000 0.000 0.285 161 T C 0.205 174.808 174.700 -0.163 0.000 1.005 161 T CA -0.397 61.596 62.100 -0.179 0.000 1.061 161 T CB 2.571 71.301 68.868 -0.230 0.000 1.007 161 T HN -0.093 nan 8.240 nan 0.000 0.502 162 T N 0.043 114.509 114.554 -0.146 0.000 2.868 162 T HA 0.435 4.785 4.350 -0.000 0.000 0.306 162 T C -1.279 173.331 174.700 -0.151 0.000 1.224 162 T CA -0.918 61.096 62.100 -0.143 0.000 1.012 162 T CB 1.695 70.469 68.868 -0.157 0.000 1.221 162 T HN 0.843 nan 8.240 nan 0.000 0.499 163 K N 2.191 122.443 120.400 -0.246 0.000 2.339 163 K HA 0.613 4.933 4.320 -0.000 0.000 0.286 163 K C 0.781 177.141 176.600 -0.401 0.000 1.050 163 K CA 0.041 55.966 56.287 -0.603 0.000 0.956 163 K CB 0.647 32.786 32.500 -0.602 0.000 0.990 163 K HN 0.612 nan 8.250 nan 0.000 0.475 164 A N 4.346 126.923 122.820 -0.405 0.000 2.063 164 A HA 0.037 4.357 4.320 -0.000 0.000 0.211 164 A C 0.324 177.838 177.584 -0.117 0.000 1.177 164 A CA 0.661 52.584 52.037 -0.190 0.000 0.759 164 A CB 0.024 18.962 19.000 -0.103 0.000 0.857 164 A HN 0.828 nan 8.150 nan 0.000 0.468 165 H N -3.233 115.647 119.070 -0.316 0.000 3.037 165 H HA 0.578 5.134 4.556 -0.000 0.000 0.355 165 H C -0.337 174.748 175.328 -0.405 0.000 1.263 165 H CA 0.250 56.089 56.048 -0.348 0.000 1.129 165 H CB 2.003 31.523 29.762 -0.404 0.000 1.861 165 H HN 0.070 nan 8.280 nan 0.000 0.546 166 A N 2.118 124.603 122.820 -0.558 0.000 2.189 166 A HA 0.065 4.385 4.320 -0.000 0.000 0.177 166 A C -0.312 177.115 177.584 -0.262 0.000 1.745 166 A CA 0.365 52.216 52.037 -0.310 0.000 1.284 166 A CB 0.188 19.044 19.000 -0.241 0.000 1.508 166 A HN 0.645 nan 8.150 nan 0.000 0.440 167 D N 0.393 120.541 120.400 -0.420 0.000 2.344 167 D HA 0.408 5.048 4.640 -0.000 0.000 0.253 167 D C 1.017 177.286 176.300 -0.052 0.000 1.255 167 D CA 0.837 54.719 54.000 -0.197 0.000 0.894 167 D CB 0.423 41.107 40.800 -0.193 0.000 1.067 167 D HN 1.044 nan 8.370 nan 0.000 0.492 168 G N 2.060 110.878 108.800 0.030 0.000 2.258 168 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.233 168 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.233 168 G C 0.080 175.150 174.900 0.282 0.000 1.006 168 G CA 0.298 45.486 45.100 0.147 0.000 0.620 168 G HN 0.912 nan 8.290 nan 0.000 0.511 169 F N -0.892 119.164 119.950 0.177 0.000 2.770 169 F HA 0.734 5.261 4.527 -0.000 0.000 0.313 169 F C -1.785 174.139 175.800 0.207 0.000 1.154 169 F CA -1.688 56.403 58.000 0.153 0.000 0.923 169 F CB 0.638 39.682 39.000 0.074 0.000 1.301 169 F HN -0.063 nan 8.300 nan 0.000 0.449 170 D N 1.059 121.724 120.400 0.442 0.000 2.248 170 D HA 0.673 5.313 4.640 -0.000 0.000 0.246 170 D C -0.995 175.546 176.300 0.401 0.000 1.027 170 D CA 0.010 54.161 54.000 0.252 0.000 0.853 170 D CB 2.327 43.294 40.800 0.280 0.000 1.243 170 D HN 0.729 nan 8.370 nan 0.000 0.462 171 T N 1.061 115.614 114.554 -0.002 0.000 2.957 171 T HA 0.424 4.774 4.350 -0.000 0.000 0.336 171 T C -1.386 173.081 174.700 -0.388 0.000 1.462 171 T CA -0.482 61.671 62.100 0.089 0.000 1.073 171 T CB 0.721 69.774 68.868 0.309 0.000 1.319 171 T HN 0.098 nan 8.240 nan 0.000 0.485 172 F N 1.245 121.115 119.950 -0.134 0.000 2.598 172 F HA 0.892 5.418 4.527 -0.000 0.000 0.327 172 F C 0.395 175.918 175.800 -0.462 0.000 1.057 172 F CA -0.550 57.222 58.000 -0.380 0.000 0.957 172 F CB 1.997 40.658 39.000 -0.565 0.000 1.278 172 F HN 0.721 nan 8.300 nan 0.000 0.484 173 A N 0.581 123.165 122.820 -0.392 0.000 2.594 173 A HA 0.653 4.973 4.320 -0.000 0.000 0.291 173 A C -1.286 176.091 177.584 -0.345 0.000 1.105 173 A CA -0.622 51.223 52.037 -0.320 0.000 0.694 173 A CB 1.607 20.557 19.000 -0.083 0.000 1.291 173 A HN 0.583 nan 8.150 nan 0.000 0.410 174 S N 1.182 116.833 115.700 -0.082 0.000 2.252 174 S HA 0.528 4.998 4.470 -0.000 0.000 0.187 174 S C -2.083 172.553 174.600 0.059 0.000 1.587 174 S CA -1.265 56.950 58.200 0.025 0.000 1.215 174 S CB 0.364 63.716 63.200 0.252 0.000 1.085 174 S HN 0.378 nan 8.310 nan 0.000 0.466 175 P HA 0.054 nan 4.420 nan 0.000 0.222 175 P C 0.478 177.801 177.300 0.039 0.000 1.147 175 P CA 0.866 63.983 63.100 0.030 0.000 0.790 175 P CB 0.107 31.813 31.700 0.010 0.000 0.780 176 N N -1.106 117.616 118.700 0.038 0.000 2.204 176 N HA 0.204 4.944 4.740 -0.000 0.000 0.219 176 N C -0.199 175.337 175.510 0.044 0.000 1.151 176 N CA 0.014 53.089 53.050 0.041 0.000 0.867 176 N CB 0.846 39.357 38.487 0.039 0.000 1.043 176 N HN 0.146 nan 8.380 nan 0.000 0.516 177 L N -0.095 121.162 121.223 0.056 0.000 2.505 177 L HA 0.340 4.680 4.340 -0.000 0.000 0.259 177 L C -0.131 176.784 176.870 0.075 0.000 0.952 177 L CA -0.524 54.350 54.840 0.056 0.000 0.840 177 L CB 2.098 44.188 42.059 0.051 0.000 1.358 177 L HN -0.113 nan 8.230 nan 0.000 0.409 178 S N 2.182 117.915 115.700 0.054 0.000 2.566 178 S HA 0.326 4.796 4.470 -0.000 0.000 0.280 178 S C 0.371 175.001 174.600 0.050 0.000 1.343 178 S CA -0.097 58.132 58.200 0.048 0.000 1.036 178 S CB 0.463 63.677 63.200 0.023 0.000 0.866 178 S HN 1.204 nan 8.310 nan 0.000 0.526 179 V N 4.529 124.451 119.914 0.013 0.000 3.032 179 V HA 0.113 4.233 4.120 -0.000 0.000 0.307 179 V C 1.491 177.555 176.094 -0.051 0.000 1.097 179 V CA 0.181 62.434 62.300 -0.080 0.000 1.191 179 V CB -0.322 31.337 31.823 -0.273 0.000 0.964 179 V HN 0.970 nan 8.190 nan 0.000 0.494 180 L N 2.470 123.662 121.223 -0.051 0.000 2.156 180 L HA 0.300 4.640 4.340 -0.000 0.000 0.208 180 L C 0.808 177.659 176.870 -0.031 0.000 1.095 180 L CA 1.336 56.163 54.840 -0.022 0.000 0.770 180 L CB -0.139 41.919 42.059 -0.001 0.000 0.914 180 L HN 0.731 nan 8.230 nan 0.000 0.439 181 L N -1.151 120.035 121.223 -0.062 0.000 2.591 181 L HA 0.358 4.697 4.340 -0.000 0.000 0.257 181 L C -1.541 175.284 176.870 -0.074 0.000 0.935 181 L CA -0.635 54.175 54.840 -0.050 0.000 0.873 181 L CB 2.113 44.157 42.059 -0.026 0.000 1.397 181 L HN -0.214 nan 8.230 nan 0.000 0.414 182 E N 3.295 123.458 120.200 -0.062 0.000 2.156 182 E HA 0.489 4.839 4.350 -0.000 0.000 0.279 182 E C -0.596 175.988 176.600 -0.027 0.000 0.965 182 E CA -0.336 56.028 56.400 -0.060 0.000 0.789 182 E CB 2.074 31.743 29.700 -0.051 0.000 1.098 182 E HN 0.635 nan 8.360 nan 0.000 0.397 183 A N 3.366 126.200 122.820 0.024 0.000 3.232 183 A HA 0.499 4.818 4.320 -0.000 0.000 0.312 183 A C 0.638 178.230 177.584 0.012 0.000 1.185 183 A CA -0.243 51.826 52.037 0.052 0.000 1.011 183 A CB 0.023 19.171 19.000 0.247 0.000 1.096 183 A HN 0.561 nan 8.150 nan 0.000 0.543 184 G N 0.012 108.794 108.800 -0.031 0.000 2.531 184 G HA2 0.396 4.356 3.960 -0.000 0.000 0.253 184 G HA3 0.396 4.356 3.960 -0.000 0.000 0.253 184 G C 1.075 175.910 174.900 -0.109 0.000 1.439 184 G CA -0.401 44.665 45.100 -0.057 0.000 1.056 184 G HN 0.150 nan 8.290 nan 0.000 0.555 185 I N 0.487 120.963 120.570 -0.158 0.000 2.185 185 I HA -0.099 4.071 4.170 -0.000 0.000 0.246 185 I C 0.714 176.556 176.117 -0.458 0.000 1.088 185 I CA 1.239 62.346 61.300 -0.321 0.000 1.347 185 I CB -1.083 36.682 38.000 -0.390 0.000 1.041 185 I HN 0.240 nan 8.210 nan 0.000 0.415 186 H N 0.538 119.578 119.070 -0.051 0.000 2.511 186 H HA 0.421 4.977 4.556 -0.000 0.000 0.328 186 H C -0.032 175.261 175.328 -0.059 0.000 1.044 186 H CA -0.813 55.209 56.048 -0.043 0.000 1.212 186 H CB 1.590 31.336 29.762 -0.027 0.000 1.428 186 H HN 0.012 nan 8.280 nan 0.000 0.483 187 I N 3.916 124.494 120.570 0.013 0.000 2.471 187 I HA 0.109 4.279 4.170 -0.000 0.000 0.286 187 I C 0.479 176.551 176.117 -0.075 0.000 1.079 187 I CA 0.321 61.552 61.300 -0.116 0.000 1.398 187 I CB 0.326 38.099 38.000 -0.377 0.000 1.403 187 I HN 0.303 nan 8.210 nan 0.000 0.530 188 R N 5.369 125.833 120.500 -0.059 0.000 2.412 188 R HA 0.342 4.682 4.340 -0.000 0.000 0.304 188 R C -0.534 175.751 176.300 -0.026 0.000 1.066 188 R CA -1.002 55.084 56.100 -0.022 0.000 0.923 188 R CB 1.502 31.798 30.300 -0.007 0.000 1.156 188 R HN 0.425 nan 8.270 nan 0.000 0.513 189 R N 1.616 122.113 120.500 -0.004 0.000 2.537 189 R HA -0.003 4.337 4.340 -0.000 0.000 0.280 189 R C -0.462 175.839 176.300 0.002 0.000 1.058 189 R CA 0.287 56.391 56.100 0.006 0.000 1.057 189 R CB 0.587 30.910 30.300 0.039 0.000 0.973 189 R HN 0.255 nan 8.270 nan 0.000 0.438 190 Q N 2.394 122.191 119.800 -0.005 0.000 2.571 190 Q HA 0.236 4.576 4.340 -0.000 0.000 0.222 190 Q C 0.037 176.039 176.000 0.002 0.000 1.167 190 Q CA 0.383 56.184 55.803 -0.004 0.000 0.966 190 Q CB 1.252 29.984 28.738 -0.011 0.000 1.274 190 Q HN 0.753 nan 8.270 nan 0.000 0.552 191 S N -0.243 115.461 115.700 0.005 0.000 2.515 191 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 191 S C 1.594 176.197 174.600 0.005 0.000 0.987 191 S CA 0.863 59.067 58.200 0.007 0.000 0.936 191 S CB 0.104 63.309 63.200 0.009 0.000 0.766 191 S HN 0.700 nan 8.310 nan 0.000 0.528 192 S N 0.668 116.371 115.700 0.004 0.000 2.507 192 S HA 0.027 4.497 4.470 -0.000 0.000 0.235 192 S C 0.567 175.170 174.600 0.005 0.000 0.988 192 S CA 0.017 58.220 58.200 0.004 0.000 0.944 192 S CB -0.314 62.889 63.200 0.005 0.000 0.762 192 S HN 0.162 nan 8.310 nan 0.000 0.526 193 V N 3.168 123.086 119.914 0.005 0.000 2.320 193 V HA 0.351 4.471 4.120 -0.000 0.000 0.265 193 V C -0.071 176.026 176.094 0.004 0.000 1.048 193 V CA -0.716 61.588 62.300 0.006 0.000 0.865 193 V CB 0.754 32.581 31.823 0.008 0.000 1.043 193 V HN 0.286 nan 8.190 nan 0.000 0.474 194 V N 4.139 124.054 119.914 0.003 0.000 2.583 194 V HA 0.243 4.363 4.120 -0.000 0.000 0.287 194 V C 0.813 176.908 176.094 0.000 0.000 1.051 194 V CA -0.029 62.273 62.300 0.002 0.000 1.010 194 V CB 1.587 33.411 31.823 0.002 0.000 0.988 194 V HN 0.860 nan 8.190 nan 0.000 0.478 195 S N 5.687 121.388 115.700 0.002 0.000 2.576 195 S HA 0.312 4.782 4.470 -0.000 0.000 0.276 195 S C -2.115 172.484 174.600 -0.002 0.000 1.339 195 S CA -0.610 57.590 58.200 -0.001 0.000 1.039 195 S CB 0.573 63.776 63.200 0.004 0.000 0.902 195 S HN 0.672 nan 8.310 nan 0.000 0.516 196 P HA 0.122 nan 4.420 nan 0.000 0.266 196 P C -0.201 177.101 177.300 0.004 0.000 1.195 196 P CA -0.234 62.863 63.100 -0.005 0.000 0.768 196 P CB 0.105 31.795 31.700 -0.017 0.000 0.838 197 T N -0.859 113.700 114.554 0.009 0.000 2.913 197 T HA 0.378 4.728 4.350 -0.000 0.000 0.287 197 T C 0.074 174.785 174.700 0.020 0.000 1.008 197 T CA -0.781 61.328 62.100 0.015 0.000 1.067 197 T CB 0.339 69.216 68.868 0.015 0.000 0.996 197 T HN 0.168 nan 8.240 nan 0.000 0.513 198 S N 2.148 117.862 115.700 0.025 0.000 2.452 198 S HA 0.266 4.736 4.470 -0.000 0.000 0.284 198 S C 0.632 175.249 174.600 0.029 0.000 1.171 198 S CA -0.940 57.278 58.200 0.030 0.000 1.064 198 S CB 0.088 63.312 63.200 0.040 0.000 0.967 198 S HN 0.688 nan 8.310 nan 0.000 0.484 199 N N 2.657 121.375 118.700 0.030 0.000 2.451 199 N HA 0.296 5.036 4.740 -0.000 0.000 0.264 199 N C 0.600 176.127 175.510 0.028 0.000 1.167 199 N CA -0.201 52.867 53.050 0.029 0.000 0.898 199 N CB 0.791 39.298 38.487 0.033 0.000 1.176 199 N HN 0.849 nan 8.380 nan 0.000 0.507 200 G N 1.548 110.365 108.800 0.028 0.000 2.278 200 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.265 200 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.265 200 G C -3.077 171.838 174.900 0.025 0.000 1.329 200 G CA -0.856 44.259 45.100 0.026 0.000 1.017 200 G HN 0.003 nan 8.290 nan 0.000 0.472 201 P HA 0.480 nan 4.420 nan 0.000 0.274 201 P C -0.086 177.193 177.300 -0.036 0.000 1.237 201 P CA -0.471 62.636 63.100 0.011 0.000 0.793 201 P CB 1.146 32.849 31.700 0.005 0.000 0.977 202 L N 2.464 123.635 121.223 -0.086 0.000 2.540 202 L HA 0.106 4.446 4.340 -0.000 0.000 0.276 202 L C -0.315 176.435 176.870 -0.200 0.000 1.212 202 L CA 0.691 55.400 54.840 -0.219 0.000 0.893 202 L CB -0.650 41.081 42.059 -0.546 0.000 1.138 202 L HN 0.194 nan 8.230 nan 0.000 0.491 203 I N 5.866 126.314 120.570 -0.204 0.000 2.389 203 I HA 0.306 4.476 4.170 -0.000 0.000 0.288 203 I C -0.826 175.077 176.117 -0.356 0.000 0.999 203 I CA -0.767 60.378 61.300 -0.260 0.000 1.129 203 I CB 1.769 39.611 38.000 -0.263 0.000 1.288 203 I HN 0.246 nan 8.210 nan 0.000 0.444 204 V N 5.953 125.686 119.914 -0.302 0.000 2.328 204 V HA 0.304 4.424 4.120 -0.000 0.000 0.278 204 V C 0.156 176.148 176.094 -0.170 0.000 1.021 204 V CA -0.691 61.479 62.300 -0.216 0.000 0.838 204 V CB 0.632 32.377 31.823 -0.130 0.000 0.999 204 V HN 0.563 nan 8.190 nan 0.000 0.447 205 H N 3.409 122.532 119.070 0.088 0.000 2.551 205 H HA 0.395 4.951 4.556 -0.000 0.000 0.358 205 H C 0.268 175.692 175.328 0.159 0.000 1.151 205 H CA -0.393 55.751 56.048 0.160 0.000 1.374 205 H CB 1.192 31.144 29.762 0.317 0.000 1.473 205 H HN 0.496 nan 8.280 nan 0.000 0.574 206 R N 1.748 122.420 120.500 0.286 0.000 2.297 206 R HA 0.367 4.707 4.340 -0.000 0.000 0.308 206 R C -0.802 175.647 176.300 0.248 0.000 1.029 206 R CA -0.191 56.037 56.100 0.214 0.000 0.929 206 R CB 0.069 30.457 30.300 0.146 0.000 1.046 206 R HN 0.511 nan 8.270 nan 0.000 0.461 207 I N 3.904 124.631 120.570 0.262 0.000 2.509 207 I HA 0.362 4.532 4.170 -0.000 0.000 0.293 207 I C -0.165 176.090 176.117 0.230 0.000 1.020 207 I CA -0.749 60.728 61.300 0.296 0.000 1.088 207 I CB 2.309 40.570 38.000 0.435 0.000 1.267 207 I HN 0.808 nan 8.210 nan 0.000 0.430 208 T N 2.767 117.440 114.554 0.198 0.000 2.930 208 T HA 0.592 4.942 4.350 -0.000 0.000 0.290 208 T C -2.832 171.977 174.700 0.182 0.000 1.052 208 T CA -2.449 59.732 62.100 0.135 0.000 1.017 208 T CB 1.790 70.704 68.868 0.077 0.000 1.137 208 T HN 0.125 nan 8.240 nan 0.000 0.511 209 P HA 0.223 nan 4.420 nan 0.000 0.266 209 P C -0.739 176.597 177.300 0.060 0.000 1.195 209 P CA -0.042 63.140 63.100 0.137 0.000 0.768 209 P CB 0.285 31.999 31.700 0.023 0.000 0.838 210 Q N 2.706 122.468 119.800 -0.063 0.000 2.372 210 Q HA 0.388 4.728 4.340 -0.000 0.000 0.273 210 Q C -2.506 173.393 176.000 -0.167 0.000 1.078 210 Q CA -2.034 53.637 55.803 -0.219 0.000 0.806 210 Q CB 1.956 30.425 28.738 -0.448 0.000 1.332 210 Q HN 0.318 nan 8.270 nan 0.000 0.435 211 P HA 0.386 nan 4.420 nan 0.000 0.274 211 P C -0.618 176.645 177.300 -0.061 0.000 1.470 211 P CA 0.029 63.095 63.100 -0.057 0.000 1.001 211 P CB 0.203 31.881 31.700 -0.036 0.000 1.332 212 I N 2.030 122.571 120.570 -0.049 0.000 2.509 212 I HA 0.480 4.650 4.170 -0.000 0.000 0.293 212 I C 0.809 176.914 176.117 -0.020 0.000 1.020 212 I CA -0.792 60.487 61.300 -0.035 0.000 1.088 212 I CB 2.449 40.435 38.000 -0.023 0.000 1.267 212 I HN 0.232 nan 8.210 nan 0.000 0.430 213 G N 4.867 113.646 108.800 -0.036 0.000 2.348 213 G HA2 0.585 4.545 3.960 -0.000 0.000 0.312 213 G HA3 0.585 4.545 3.960 -0.000 0.000 0.312 213 G C -0.918 173.928 174.900 -0.091 0.000 1.126 213 G CA -0.308 44.741 45.100 -0.086 0.000 0.865 213 G HN 0.338 nan 8.290 nan 0.000 0.474 214 V N 2.922 122.768 119.914 -0.113 0.000 2.407 214 V HA 0.603 4.723 4.120 -0.000 0.000 0.291 214 V C 0.098 176.092 176.094 -0.166 0.000 1.018 214 V CA -0.608 61.641 62.300 -0.084 0.000 0.842 214 V CB 1.028 32.850 31.823 -0.001 0.000 0.996 214 V HN 0.892 nan 8.190 nan 0.000 0.426 215 V N 1.800 121.607 119.914 -0.177 0.000 3.078 215 V HA 0.819 4.939 4.120 -0.000 0.000 0.311 215 V C -0.412 175.642 176.094 -0.066 0.000 1.138 215 V CA -0.476 61.691 62.300 -0.222 0.000 1.007 215 V CB 2.448 33.980 31.823 -0.484 0.000 1.045 215 V HN 0.641 nan 8.190 nan 0.000 0.432 216 T N 4.753 119.317 114.554 0.017 0.000 2.797 216 T HA 0.620 4.970 4.350 -0.000 0.000 0.279 216 T C -0.219 174.558 174.700 0.127 0.000 0.991 216 T CA -0.293 61.849 62.100 0.069 0.000 0.979 216 T CB 1.053 69.983 68.868 0.103 0.000 0.943 216 T HN 0.612 nan 8.240 nan 0.000 0.444 217 I N 4.318 124.884 120.570 -0.006 0.000 2.696 217 I HA 0.312 4.482 4.170 -0.000 0.000 0.284 217 I C -0.029 176.125 176.117 0.061 0.000 1.129 217 I CA -0.360 60.864 61.300 -0.125 0.000 1.410 217 I CB 0.025 37.790 38.000 -0.392 0.000 1.399 217 I HN 0.726 nan 8.210 nan 0.000 0.579 218 Y N 3.905 124.272 120.300 0.111 0.000 2.638 218 Y HA 0.643 5.193 4.550 -0.000 0.000 0.335 218 Y C -3.054 172.981 175.900 0.226 0.000 1.155 218 Y CA -3.198 55.045 58.100 0.240 0.000 1.046 218 Y CB 0.211 38.761 38.460 0.150 0.000 1.303 218 Y HN 0.292 nan 8.280 nan 0.000 0.460 219 P HA 0.233 nan 4.420 nan 0.000 0.263 219 P C 0.710 178.124 177.300 0.189 0.000 1.195 219 P CA 2.279 65.518 63.100 0.231 0.000 0.762 219 P CB 0.700 32.499 31.700 0.165 0.000 0.799 220 G N 3.346 112.184 108.800 0.063 0.000 2.162 220 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 220 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 220 G C 0.358 175.220 174.900 -0.064 0.000 0.976 220 G CA -0.209 44.910 45.100 0.033 0.000 0.655 220 G HN 0.633 nan 8.290 nan 0.000 0.533 221 I N 2.311 122.669 120.570 -0.353 0.000 2.845 221 I HA 0.293 4.463 4.170 -0.000 0.000 0.296 221 I C 1.133 177.109 176.117 -0.234 0.000 1.216 221 I CA 0.722 61.681 61.300 -0.569 0.000 1.438 221 I CB 0.504 37.954 38.000 -0.916 0.000 1.342 221 I HN 0.496 nan 8.210 nan 0.000 0.577 222 S N 4.998 120.605 115.700 -0.155 0.000 2.654 222 S HA 0.449 4.919 4.470 -0.000 0.000 0.283 222 S C 1.101 175.620 174.600 -0.135 0.000 1.180 222 S CA -0.291 57.844 58.200 -0.108 0.000 1.021 222 S CB 1.603 64.765 63.200 -0.064 0.000 1.018 222 S HN 0.847 nan 8.310 nan 0.000 0.532 223 G N 0.948 109.687 108.800 -0.102 0.000 2.440 223 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.218 223 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.218 223 G C 1.501 176.328 174.900 -0.122 0.000 1.154 223 G CA 0.851 45.891 45.100 -0.101 0.000 0.767 223 G HN 1.121 nan 8.290 nan 0.000 0.552 224 A N 0.007 122.760 122.820 -0.110 0.000 1.902 224 A HA 0.078 4.398 4.320 -0.000 0.000 0.217 224 A C 2.623 180.096 177.584 -0.186 0.000 1.181 224 A CA 1.846 53.815 52.037 -0.114 0.000 0.623 224 A CB -0.654 18.298 19.000 -0.079 0.000 0.818 224 A HN 0.265 nan 8.150 nan 0.000 0.443 225 V N -0.443 119.328 119.914 -0.239 0.000 2.295 225 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 225 V C 2.571 178.192 176.094 -0.789 0.000 1.049 225 V CA 2.038 64.080 62.300 -0.429 0.000 1.024 225 V CB -0.647 30.979 31.823 -0.329 0.000 0.648 225 V HN 0.373 nan 8.190 nan 0.000 0.447 226 V N -0.113 119.464 119.914 -0.561 0.000 2.427 226 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 226 V C 2.542 178.490 176.094 -0.243 0.000 1.051 226 V CA 2.160 64.183 62.300 -0.462 0.000 1.048 226 V CB -0.804 30.917 31.823 -0.169 0.000 0.666 226 V HN 0.496 nan 8.190 nan 0.000 0.456 227 R N 0.554 120.943 120.500 -0.185 0.000 2.091 227 R HA -0.208 4.132 4.340 -0.000 0.000 0.238 227 R C 2.185 178.442 176.300 -0.072 0.000 1.136 227 R CA 2.065 58.109 56.100 -0.094 0.000 0.959 227 R CB -0.275 29.978 30.300 -0.079 0.000 0.856 227 R HN 0.517 nan 8.270 nan 0.000 0.437 228 N N 0.156 118.775 118.700 -0.135 0.000 2.166 228 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 228 N C 1.454 177.025 175.510 0.101 0.000 1.019 228 N CA 1.121 54.143 53.050 -0.047 0.000 0.856 228 N CB -0.411 38.032 38.487 -0.074 0.000 0.993 228 N HN 0.174 nan 8.380 nan 0.000 0.426 229 F N 0.615 120.564 119.950 -0.001 0.000 2.307 229 F HA -0.001 4.526 4.527 -0.000 0.000 0.301 229 F C 1.863 177.659 175.800 -0.007 0.000 1.076 229 F CA 0.426 58.425 58.000 -0.001 0.000 1.383 229 F CB -0.650 38.349 39.000 -0.003 0.000 1.055 229 F HN 0.018 nan 8.300 nan 0.000 0.526 230 L N -0.911 120.412 121.223 0.167 0.000 2.693 230 L HA 0.175 4.514 4.340 -0.000 0.000 0.235 230 L C 0.575 177.474 176.870 0.049 0.000 1.127 230 L CA -0.156 54.738 54.840 0.089 0.000 0.914 230 L CB -0.043 42.052 42.059 0.060 0.000 1.193 230 L HN -0.124 nan 8.230 nan 0.000 0.502 231 L N 0.505 121.758 121.223 0.050 0.000 2.483 231 L HA 0.026 4.366 4.340 -0.000 0.000 0.275 231 L C 0.759 177.643 176.870 0.023 0.000 1.220 231 L CA -0.265 54.593 54.840 0.028 0.000 0.833 231 L CB 0.125 42.200 42.059 0.027 0.000 1.102 231 L HN 0.173 nan 8.230 nan 0.000 0.490 232 Q N 3.046 122.854 119.800 0.012 0.000 2.333 232 Q HA 0.001 4.341 4.340 -0.000 0.000 0.299 232 Q C -1.534 174.471 176.000 0.009 0.000 1.067 232 Q CA -0.606 55.201 55.803 0.006 0.000 0.943 232 Q CB 0.145 28.884 28.738 0.001 0.000 1.233 232 Q HN 0.411 nan 8.270 nan 0.000 0.401 233 P HA 0.092 nan 4.420 nan 0.000 0.258 233 P C -0.145 177.151 177.300 -0.007 0.000 1.416 233 P CA -0.080 63.018 63.100 -0.003 0.000 0.927 233 P CB 0.340 32.035 31.700 -0.007 0.000 1.444 234 V N 1.697 121.612 119.914 0.001 0.000 2.584 234 V HA -0.095 4.025 4.120 -0.000 0.000 0.303 234 V C 1.686 177.772 176.094 -0.014 0.000 1.035 234 V CA 1.052 63.350 62.300 -0.004 0.000 1.172 234 V CB 0.142 31.974 31.823 0.015 0.000 0.896 234 V HN 0.169 nan 8.190 nan 0.000 0.486 235 K N 3.102 123.484 120.400 -0.030 0.000 2.348 235 K HA 0.496 4.816 4.320 -0.000 0.000 0.194 235 K C 0.354 176.932 176.600 -0.037 0.000 1.052 235 K CA 0.722 56.987 56.287 -0.037 0.000 1.004 235 K CB 0.860 33.328 32.500 -0.054 0.000 0.873 235 K HN 0.787 nan 8.250 nan 0.000 0.523 236 A N 0.958 123.757 122.820 -0.036 0.000 2.604 236 A HA 0.632 4.952 4.320 -0.000 0.000 0.295 236 A C -2.186 175.386 177.584 -0.020 0.000 1.067 236 A CA -0.699 51.320 52.037 -0.030 0.000 0.683 236 A CB 1.438 20.413 19.000 -0.041 0.000 1.281 236 A HN 0.054 nan 8.150 nan 0.000 0.407 237 L N 1.381 122.596 121.223 -0.014 0.000 2.438 237 L HA 0.732 5.072 4.340 -0.000 0.000 0.270 237 L C -1.433 175.428 176.870 -0.016 0.000 0.972 237 L CA -0.210 54.621 54.840 -0.014 0.000 0.831 237 L CB 1.499 43.561 42.059 0.005 0.000 1.273 237 L HN 0.627 nan 8.230 nan 0.000 0.405 238 I N 5.527 126.085 120.570 -0.020 0.000 2.336 238 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 238 I C -0.800 175.298 176.117 -0.032 0.000 0.991 238 I CA -0.489 60.802 61.300 -0.016 0.000 1.227 238 I CB 1.652 39.656 38.000 0.006 0.000 1.366 238 I HN 0.496 nan 8.210 nan 0.000 0.466 239 L N 7.588 128.790 121.223 -0.035 0.000 2.318 239 L HA 0.462 4.802 4.340 -0.000 0.000 0.277 239 L C -0.342 176.494 176.870 -0.057 0.000 1.008 239 L CA -0.354 54.458 54.840 -0.046 0.000 0.846 239 L CB 0.449 42.481 42.059 -0.046 0.000 1.220 239 L HN 0.502 nan 8.230 nan 0.000 0.423 240 R N 3.546 124.015 120.500 -0.051 0.000 2.220 240 R HA 0.350 4.690 4.340 -0.000 0.000 0.340 240 R C 0.065 176.308 176.300 -0.095 0.000 1.076 240 R CA -0.193 55.880 56.100 -0.045 0.000 0.920 240 R CB 0.566 30.858 30.300 -0.012 0.000 1.062 240 R HN 0.755 nan 8.270 nan 0.000 0.469 241 S N 2.056 117.680 115.700 -0.125 0.000 2.748 241 S HA 0.448 4.918 4.470 -0.000 0.000 0.299 241 S C -0.465 174.050 174.600 -0.142 0.000 1.119 241 S CA -0.882 57.157 58.200 -0.268 0.000 0.997 241 S CB 0.545 63.605 63.200 -0.234 0.000 1.223 241 S HN 0.364 nan 8.310 nan 0.000 0.541 242 Y N 1.016 121.320 120.300 0.007 0.000 2.301 242 Y HA 0.569 5.119 4.550 -0.000 0.000 0.325 242 Y C 1.677 177.580 175.900 0.005 0.000 1.203 242 Y CA 0.205 58.311 58.100 0.011 0.000 1.255 242 Y CB -0.052 38.415 38.460 0.011 0.000 1.232 242 Y HN 1.248 nan 8.280 nan 0.000 0.501 243 G N 0.931 109.839 108.800 0.180 0.000 2.651 243 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.315 243 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.315 243 G C 0.682 175.623 174.900 0.068 0.000 1.258 243 G CA 0.873 46.034 45.100 0.102 0.000 1.002 243 G HN 1.335 nan 8.290 nan 0.000 0.551 244 V N -1.131 118.814 119.914 0.052 0.000 3.602 244 V HA 0.554 4.674 4.120 -0.000 0.000 0.289 244 V C 1.602 177.698 176.094 0.004 0.000 1.265 244 V CA 1.102 63.419 62.300 0.027 0.000 1.202 244 V CB -0.508 31.329 31.823 0.024 0.000 1.012 244 V HN 2.809 nan 8.190 nan 0.000 0.431 245 G N 0.340 109.146 108.800 0.009 0.000 2.155 245 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.135 245 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.135 245 G C -0.385 174.498 174.900 -0.029 0.000 1.023 245 G CA -0.146 44.937 45.100 -0.029 0.000 0.688 245 G HN 0.660 nan 8.290 nan 0.000 0.499 246 N N 0.353 119.066 118.700 0.021 0.000 2.509 246 N HA 0.756 5.495 4.740 -0.000 0.000 0.287 246 N C 0.249 175.742 175.510 -0.028 0.000 1.121 246 N CA 0.302 53.379 53.050 0.045 0.000 0.977 246 N CB 1.597 40.166 38.487 0.136 0.000 1.167 246 N HN 0.693 nan 8.380 nan 0.000 0.476 247 A N 1.488 124.289 122.820 -0.033 0.000 2.532 247 A HA 0.693 5.013 4.320 -0.000 0.000 0.290 247 A C -2.663 174.932 177.584 0.019 0.000 1.143 247 A CA -1.359 50.609 52.037 -0.115 0.000 0.728 247 A CB 0.467 19.371 19.000 -0.160 0.000 1.317 247 A HN 0.443 nan 8.150 nan 0.000 0.414 248 P HA 0.132 nan 4.420 nan 0.000 0.265 248 P C -0.807 176.500 177.300 0.012 0.000 1.193 248 P CA 0.167 63.297 63.100 0.050 0.000 0.765 248 P CB 0.360 32.077 31.700 0.029 0.000 0.823 249 Q N 2.962 122.773 119.800 0.018 0.000 2.664 249 Q HA 0.091 4.431 4.340 -0.000 0.000 0.223 249 Q C -0.002 175.997 176.000 -0.002 0.000 1.298 249 Q CA 0.433 56.238 55.803 0.004 0.000 0.965 249 Q CB 0.140 28.883 28.738 0.008 0.000 1.510 249 Q HN 0.356 nan 8.270 nan 0.000 0.567 250 K N 0.078 120.471 120.400 -0.012 0.000 2.578 250 K HA 0.421 4.741 4.320 -0.000 0.000 0.250 250 K C 0.251 176.838 176.600 -0.022 0.000 0.955 250 K CA -0.253 56.025 56.287 -0.016 0.000 0.825 250 K CB 1.170 33.657 32.500 -0.022 0.000 1.151 250 K HN 0.269 nan 8.250 nan 0.000 0.432 251 A N 3.639 126.447 122.820 -0.019 0.000 1.940 251 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 251 A C 1.773 179.341 177.584 -0.026 0.000 1.176 251 A CA 1.835 53.860 52.037 -0.020 0.000 0.631 251 A CB -0.441 18.549 19.000 -0.016 0.000 0.814 251 A HN 0.997 nan 8.150 nan 0.000 0.446 252 E N -0.938 119.244 120.200 -0.030 0.000 2.070 252 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 252 E C 1.926 178.498 176.600 -0.047 0.000 1.004 252 E CA 1.527 57.904 56.400 -0.038 0.000 0.805 252 E CB -0.178 29.498 29.700 -0.041 0.000 0.744 252 E HN 0.545 nan 8.360 nan 0.000 0.451 253 L N 0.433 121.626 121.223 -0.050 0.000 2.044 253 L HA -0.094 4.246 4.340 -0.000 0.000 0.205 253 L C 2.074 178.917 176.870 -0.045 0.000 1.075 253 L CA 1.413 56.218 54.840 -0.059 0.000 0.747 253 L CB -0.307 41.711 42.059 -0.069 0.000 0.903 253 L HN 0.130 nan 8.230 nan 0.000 0.435 254 L N -0.378 120.823 121.223 -0.037 0.000 2.093 254 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 254 L C 2.184 179.038 176.870 -0.026 0.000 1.085 254 L CA 1.113 55.934 54.840 -0.031 0.000 0.755 254 L CB -0.821 41.223 42.059 -0.026 0.000 0.904 254 L HN 0.276 nan 8.230 nan 0.000 0.435 255 D N -0.242 120.143 120.400 -0.026 0.000 2.144 255 D HA -0.172 4.468 4.640 -0.000 0.000 0.199 255 D C 2.196 178.482 176.300 -0.023 0.000 0.984 255 D CA 0.948 54.934 54.000 -0.023 0.000 0.834 255 D CB -0.080 40.706 40.800 -0.023 0.000 0.955 255 D HN 0.255 nan 8.370 nan 0.000 0.465 256 E N 0.301 120.484 120.200 -0.029 0.000 2.072 256 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 256 E C 2.494 179.084 176.600 -0.018 0.000 0.985 256 E CA 0.311 56.695 56.400 -0.027 0.000 0.801 256 E CB -0.266 29.410 29.700 -0.039 0.000 0.750 256 E HN 0.368 nan 8.360 nan 0.000 0.452 257 L N 0.637 121.849 121.223 -0.018 0.000 2.072 257 L HA -0.110 4.230 4.340 -0.000 0.000 0.205 257 L C 2.677 179.539 176.870 -0.014 0.000 1.079 257 L CA 1.072 55.904 54.840 -0.013 0.000 0.752 257 L CB -0.371 41.677 42.059 -0.019 0.000 0.906 257 L HN 0.062 nan 8.230 nan 0.000 0.436 258 K N 0.344 120.734 120.400 -0.017 0.000 2.057 258 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 258 K C 1.944 178.536 176.600 -0.013 0.000 1.049 258 K CA 1.453 57.731 56.287 -0.015 0.000 0.931 258 K CB 0.047 32.538 32.500 -0.016 0.000 0.714 258 K HN 0.242 nan 8.250 nan 0.000 0.440 259 N N 0.898 119.590 118.700 -0.013 0.000 2.149 259 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 259 N C 1.626 177.130 175.510 -0.009 0.000 1.019 259 N CA 1.403 54.446 53.050 -0.012 0.000 0.857 259 N CB -0.437 38.042 38.487 -0.013 0.000 0.997 259 N HN 0.306 nan 8.380 nan 0.000 0.426 260 A N 0.401 123.217 122.820 -0.008 0.000 1.877 260 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 260 A C 2.531 180.110 177.584 -0.008 0.000 1.186 260 A CA 1.775 53.809 52.037 -0.004 0.000 0.620 260 A CB -0.842 18.160 19.000 0.002 0.000 0.822 260 A HN 0.257 nan 8.150 nan 0.000 0.443 261 S N 0.041 115.735 115.700 -0.010 0.000 2.368 261 S HA -0.147 4.323 4.470 -0.000 0.000 0.225 261 S C 1.586 176.179 174.600 -0.012 0.000 1.030 261 S CA 1.378 59.571 58.200 -0.012 0.000 0.999 261 S CB -0.466 62.726 63.200 -0.014 0.000 0.844 261 S HN 0.580 nan 8.310 nan 0.000 0.459 262 D N 1.242 121.636 120.400 -0.011 0.000 2.221 262 D HA -0.121 4.519 4.640 -0.000 0.000 0.204 262 D C 1.735 178.029 176.300 -0.010 0.000 0.982 262 D CA 0.843 54.837 54.000 -0.010 0.000 0.857 262 D CB -0.160 40.634 40.800 -0.010 0.000 0.934 262 D HN 0.589 nan 8.370 nan 0.000 0.475 263 R N -0.923 119.571 120.500 -0.010 0.000 2.466 263 R HA 0.367 4.707 4.340 -0.000 0.000 0.279 263 R C 0.948 177.241 176.300 -0.012 0.000 0.976 263 R CA 0.506 56.600 56.100 -0.010 0.000 1.081 263 R CB 0.108 30.402 30.300 -0.009 0.000 1.215 263 R HN 0.008 nan 8.270 nan 0.000 0.546 264 G N 1.018 109.810 108.800 -0.013 0.000 2.179 264 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.220 264 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.220 264 G C -0.083 174.806 174.900 -0.019 0.000 0.990 264 G CA -0.281 44.809 45.100 -0.016 0.000 0.646 264 G HN 0.198 nan 8.290 nan 0.000 0.517 265 I N 1.776 122.336 120.570 -0.015 0.000 2.441 265 I HA 0.342 4.512 4.170 -0.000 0.000 0.287 265 I C 0.987 177.094 176.117 -0.018 0.000 1.049 265 I CA -1.077 60.213 61.300 -0.016 0.000 1.381 265 I CB 1.179 39.175 38.000 -0.008 0.000 1.409 265 I HN -0.089 nan 8.210 nan 0.000 0.523 266 V N 7.679 127.579 119.914 -0.023 0.000 2.408 266 V HA 0.232 4.352 4.120 -0.000 0.000 0.267 266 V C 0.238 176.320 176.094 -0.020 0.000 1.047 266 V CA -0.513 61.773 62.300 -0.023 0.000 0.937 266 V CB 1.377 33.182 31.823 -0.030 0.000 0.999 266 V HN 0.419 nan 8.190 nan 0.000 0.472 267 V N 6.505 126.407 119.914 -0.019 0.000 2.357 267 V HA 0.523 4.643 4.120 -0.000 0.000 0.284 267 V C -0.144 175.934 176.094 -0.027 0.000 1.018 267 V CA -0.571 61.717 62.300 -0.019 0.000 0.841 267 V CB 1.770 33.582 31.823 -0.017 0.000 0.991 267 V HN 0.725 nan 8.190 nan 0.000 0.437 268 V N 1.840 121.738 119.914 -0.026 0.000 2.604 268 V HA 0.592 4.712 4.120 -0.000 0.000 0.305 268 V C -0.310 175.759 176.094 -0.043 0.000 1.043 268 V CA -0.770 61.510 62.300 -0.034 0.000 0.888 268 V CB 1.772 33.584 31.823 -0.018 0.000 0.995 268 V HN 0.836 nan 8.190 nan 0.000 0.429 269 N N 3.887 122.547 118.700 -0.066 0.000 2.426 269 N HA 0.601 5.341 4.740 -0.000 0.000 0.257 269 N C -0.963 174.506 175.510 -0.068 0.000 1.002 269 N CA -0.627 52.378 53.050 -0.075 0.000 0.942 269 N CB 0.896 39.324 38.487 -0.099 0.000 1.112 269 N HN 0.727 nan 8.380 nan 0.000 0.499 270 L N 1.175 122.371 121.223 -0.046 0.000 2.286 270 L HA 0.448 4.787 4.340 -0.000 0.000 0.265 270 L C 0.705 177.560 176.870 -0.025 0.000 1.012 270 L CA -0.877 53.948 54.840 -0.026 0.000 0.818 270 L CB 1.856 43.913 42.059 -0.004 0.000 1.337 270 L HN 0.412 nan 8.230 nan 0.000 0.438 271 T N -1.014 113.537 114.554 -0.005 0.000 2.922 271 T HA 0.158 4.508 4.350 -0.000 0.000 0.285 271 T C 0.625 175.337 174.700 0.019 0.000 1.005 271 T CA -0.189 61.916 62.100 0.008 0.000 1.061 271 T CB 1.262 70.144 68.868 0.023 0.000 1.007 271 T HN 0.636 nan 8.240 nan 0.000 0.502 272 Q N 1.058 120.880 119.800 0.037 0.000 2.369 272 Q HA 0.062 4.401 4.340 -0.000 0.000 0.206 272 Q C 0.711 176.739 176.000 0.047 0.000 0.963 272 Q CA 0.310 56.143 55.803 0.050 0.000 0.894 272 Q CB -0.062 28.733 28.738 0.094 0.000 0.965 272 Q HN 0.664 nan 8.270 nan 0.000 0.475 273 C N 0.617 119.946 119.300 0.048 0.000 2.679 273 C HA -0.019 4.441 4.460 -0.000 0.000 0.417 273 C C 2.013 177.019 174.990 0.026 0.000 1.302 273 C CA -0.749 58.293 59.018 0.040 0.000 1.973 273 C CB -0.249 27.516 27.740 0.042 0.000 2.715 273 C HN 0.392 nan 8.230 nan 0.000 0.628 274 I N 2.327 122.910 120.570 0.021 0.000 2.208 274 I HA -0.099 4.071 4.170 -0.000 0.000 0.245 274 I C 1.490 177.615 176.117 0.014 0.000 1.097 274 I CA 1.709 63.016 61.300 0.012 0.000 1.363 274 I CB -0.714 37.293 38.000 0.012 0.000 1.051 274 I HN 0.848 nan 8.210 nan 0.000 0.413 275 S N -1.267 114.447 115.700 0.022 0.000 2.627 275 S HA 0.854 5.324 4.470 -0.000 0.000 0.283 275 S C -0.154 174.466 174.600 0.033 0.000 1.127 275 S CA -0.186 58.031 58.200 0.027 0.000 0.863 275 S CB 1.832 65.049 63.200 0.028 0.000 1.121 275 S HN 0.870 nan 8.310 nan 0.000 0.479 276 G N 0.187 109.010 108.800 0.039 0.000 2.541 276 G HA2 0.293 4.253 3.960 -0.000 0.000 0.686 276 G HA3 0.293 4.253 3.960 -0.000 0.000 0.686 276 G C -0.611 174.321 174.900 0.054 0.000 1.286 276 G CA -0.307 44.820 45.100 0.045 0.000 0.894 276 G HN 1.556 nan 8.290 nan 0.000 0.575 277 S N -1.494 114.243 115.700 0.062 0.000 2.532 277 S HA 0.688 5.158 4.470 -0.000 0.000 0.301 277 S C 0.443 175.071 174.600 0.046 0.000 1.083 277 S CA -0.171 58.077 58.200 0.080 0.000 1.025 277 S CB 1.579 64.855 63.200 0.127 0.000 1.056 277 S HN 1.464 nan 8.310 nan 0.000 0.494 278 V N 4.983 124.905 119.914 0.013 0.000 2.655 278 V HA 0.270 4.389 4.120 -0.000 0.000 0.300 278 V C 0.597 176.650 176.094 -0.068 0.000 1.044 278 V CA 0.100 62.368 62.300 -0.053 0.000 1.095 278 V CB 0.696 32.445 31.823 -0.123 0.000 0.952 278 V HN 0.877 nan 8.190 nan 0.000 0.485 287 N N 0.290 118.983 118.700 -0.011 0.000 2.381 287 N HA 0.517 5.257 4.740 -0.000 0.000 0.254 287 N C 1.527 177.028 175.510 -0.014 0.000 1.264 287 N CA 0.177 53.220 53.050 -0.012 0.000 0.942 287 N CB 1.178 39.656 38.487 -0.015 0.000 1.190 287 N HN 0.740 nan 8.380 nan 0.000 0.495 288 A N -0.116 122.696 122.820 -0.013 0.000 2.015 288 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 288 A C 2.014 179.585 177.584 -0.022 0.000 1.163 288 A CA 0.743 52.771 52.037 -0.015 0.000 0.646 288 A CB -0.915 18.077 19.000 -0.013 0.000 0.806 288 A HN 0.669 nan 8.150 nan 0.000 0.448 289 L N -0.932 120.275 121.223 -0.027 0.000 2.056 289 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 289 L C 3.114 179.963 176.870 -0.035 0.000 1.078 289 L CA 0.994 55.813 54.840 -0.036 0.000 0.749 289 L CB -0.518 41.513 42.059 -0.047 0.000 0.901 289 L HN 0.429 nan 8.230 nan 0.000 0.433 290 A N -0.548 122.251 122.820 -0.034 0.000 1.883 290 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 290 A C 2.198 179.769 177.584 -0.022 0.000 1.186 290 A CA 1.413 53.431 52.037 -0.031 0.000 0.624 290 A CB -0.474 18.510 19.000 -0.028 0.000 0.822 290 A HN 0.444 nan 8.150 nan 0.000 0.444 291 Q N -0.686 119.103 119.800 -0.019 0.000 2.234 291 Q HA -0.127 4.213 4.340 -0.000 0.000 0.206 291 Q C 1.951 177.942 176.000 -0.016 0.000 0.980 291 Q CA 1.410 57.204 55.803 -0.015 0.000 0.869 291 Q CB -0.450 28.280 28.738 -0.013 0.000 0.912 291 Q HN 0.676 nan 8.270 nan 0.000 0.436 292 A N -0.283 122.525 122.820 -0.020 0.000 2.278 292 A HA 0.385 4.705 4.320 -0.000 0.000 0.212 292 A C 1.409 178.981 177.584 -0.020 0.000 1.213 292 A CA 0.766 52.791 52.037 -0.020 0.000 0.840 292 A CB -0.116 18.871 19.000 -0.023 0.000 0.866 292 A HN 0.422 nan 8.150 nan 0.000 0.489 293 G N -1.539 107.249 108.800 -0.020 0.000 2.176 293 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.253 293 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.253 293 G C 0.233 175.118 174.900 -0.025 0.000 0.979 293 G CA 0.116 45.205 45.100 -0.019 0.000 0.641 293 G HN 0.744 nan 8.290 nan 0.000 0.530 294 V N 2.444 122.339 119.914 -0.031 0.000 2.614 294 V HA 0.542 4.662 4.120 -0.000 0.000 0.291 294 V C 1.096 177.160 176.094 -0.050 0.000 1.049 294 V CA 0.258 62.534 62.300 -0.040 0.000 1.038 294 V CB 1.156 32.950 31.823 -0.047 0.000 0.980 294 V HN 0.600 nan 8.190 nan 0.000 0.481 295 I N 1.413 121.950 120.570 -0.055 0.000 2.648 295 I HA 0.659 4.829 4.170 -0.000 0.000 0.304 295 I C 0.225 176.268 176.117 -0.123 0.000 1.009 295 I CA -0.436 60.822 61.300 -0.070 0.000 1.114 295 I CB 1.945 39.926 38.000 -0.033 0.000 1.293 295 I HN 0.492 nan 8.210 nan 0.000 0.449 296 S N 2.544 118.110 115.700 -0.223 0.000 2.531 296 S HA 0.373 4.843 4.470 -0.000 0.000 0.279 296 S C 1.015 175.410 174.600 -0.342 0.000 1.305 296 S CA -0.044 57.906 58.200 -0.418 0.000 1.058 296 S CB 0.621 63.311 63.200 -0.851 0.000 0.899 296 S HN 0.949 nan 8.310 nan 0.000 0.493 297 G N 3.560 112.241 108.800 -0.197 0.000 3.141 297 G HA2 0.322 4.282 3.960 -0.000 0.000 0.218 297 G HA3 0.322 4.282 3.960 -0.000 0.000 0.218 297 G C 0.332 175.298 174.900 0.109 0.000 1.170 297 G CA -0.295 44.802 45.100 -0.004 0.000 0.769 297 G HN 0.782 nan 8.290 nan 0.000 0.546 298 F N 0.807 120.766 119.950 0.014 0.000 2.512 298 F HA -0.296 4.231 4.527 -0.000 0.000 0.290 298 F C 1.381 177.192 175.800 0.018 0.000 1.459 298 F CA 1.602 59.613 58.000 0.017 0.000 1.366 298 F CB -1.107 37.906 39.000 0.021 0.000 3.242 298 F HN 0.366 nan 8.300 nan 0.000 0.190 302 V N 1.100 120.990 119.914 -0.039 0.000 2.332 302 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 302 V C 2.644 178.722 176.094 -0.028 0.000 1.055 302 V CA 2.555 64.850 62.300 -0.008 0.000 1.038 302 V CB -1.104 30.724 31.823 0.008 0.000 0.651 302 V HN 0.976 nan 8.190 nan 0.000 0.450 303 E N 0.628 120.696 120.200 -0.220 0.000 2.058 303 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 303 E C 2.256 178.818 176.600 -0.062 0.000 0.997 303 E CA 1.708 57.878 56.400 -0.383 0.000 0.801 303 E CB -0.619 28.675 29.700 -0.677 0.000 0.746 303 E HN 0.607 nan 8.360 nan 0.000 0.450 304 A N 0.784 123.601 122.820 -0.006 0.000 1.898 304 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 304 A C 2.354 180.037 177.584 0.165 0.000 1.181 304 A CA 1.694 53.825 52.037 0.157 0.000 0.620 304 A CB -0.809 18.281 19.000 0.150 0.000 0.819 304 A HN 0.284 nan 8.150 nan 0.000 0.442 305 A N -0.294 122.584 122.820 0.098 0.000 1.902 305 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 305 A C 2.159 179.801 177.584 0.097 0.000 1.181 305 A CA 1.548 53.629 52.037 0.074 0.000 0.623 305 A CB -0.542 18.496 19.000 0.062 0.000 0.818 305 A HN 0.521 nan 8.150 nan 0.000 0.443 306 L N 0.672 121.994 121.223 0.166 0.000 2.027 306 L HA -0.131 4.209 4.340 -0.000 0.000 0.206 306 L C 2.635 179.723 176.870 0.364 0.000 1.074 306 L CA 2.998 58.005 54.840 0.278 0.000 0.745 306 L CB -1.426 40.864 42.059 0.385 0.000 0.898 306 L HN 0.617 nan 8.230 nan 0.000 0.433 307 T N -3.085 111.626 114.554 0.262 0.000 2.904 307 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 307 T C 1.952 176.705 174.700 0.088 0.000 1.059 307 T CA 1.210 63.423 62.100 0.189 0.000 1.137 307 T CB -0.261 68.604 68.868 -0.005 0.000 0.879 307 T HN 0.273 nan 8.240 nan 0.000 0.467 308 K N 0.722 121.010 120.400 -0.187 0.000 2.097 308 K HA 0.083 4.403 4.320 -0.000 0.000 0.206 308 K C 2.307 178.803 176.600 -0.173 0.000 1.049 308 K CA 0.910 56.814 56.287 -0.638 0.000 0.933 308 K CB -0.357 31.689 32.500 -0.758 0.000 0.717 308 K HN 0.365 nan 8.250 nan 0.000 0.442 309 L N -0.069 121.138 121.223 -0.026 0.000 2.083 309 L HA -0.204 4.135 4.340 -0.000 0.000 0.209 309 L C 2.221 179.102 176.870 0.019 0.000 1.083 309 L CA 1.354 56.188 54.840 -0.009 0.000 0.752 309 L CB -0.428 41.635 42.059 0.006 0.000 0.899 309 L HN 0.306 nan 8.230 nan 0.000 0.433 310 H N -1.926 117.198 119.070 0.089 0.000 2.321 310 H HA -0.237 4.319 4.556 -0.000 0.000 0.300 310 H C 1.907 177.323 175.328 0.146 0.000 1.087 310 H CA 2.264 58.410 56.048 0.164 0.000 1.319 310 H CB -0.245 29.726 29.762 0.349 0.000 1.379 310 H HN 0.259 nan 8.280 nan 0.000 0.501 311 Y N 1.029 121.405 120.300 0.126 0.000 2.097 311 Y HA -0.245 4.305 4.550 -0.000 0.000 0.282 311 Y C 2.026 177.896 175.900 -0.050 0.000 1.152 311 Y CA 1.652 59.764 58.100 0.021 0.000 1.136 311 Y CB -0.679 37.722 38.460 -0.098 0.000 0.975 311 Y HN 0.121 nan 8.280 nan 0.000 0.498 312 L N -0.666 120.358 121.223 -0.332 0.000 2.109 312 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 312 L C 2.471 179.201 176.870 -0.234 0.000 1.086 312 L CA 0.938 55.535 54.840 -0.405 0.000 0.760 312 L CB -0.564 41.340 42.059 -0.259 0.000 0.910 312 L HN 0.243 nan 8.230 nan 0.000 0.437 313 L N -0.931 120.209 121.223 -0.140 0.000 2.275 313 L HA -0.134 4.206 4.340 -0.000 0.000 0.215 313 L C 2.311 179.132 176.870 -0.082 0.000 1.119 313 L CA 0.663 55.440 54.840 -0.105 0.000 0.790 313 L CB -0.275 41.721 42.059 -0.106 0.000 0.919 313 L HN 0.156 nan 8.230 nan 0.000 0.443 314 S N -1.330 114.330 115.700 -0.066 0.000 2.562 314 S HA 0.041 4.511 4.470 -0.000 0.000 0.221 314 S C 0.784 175.358 174.600 -0.043 0.000 0.975 314 S CA 0.191 58.383 58.200 -0.014 0.000 0.918 314 S CB 0.041 63.286 63.200 0.076 0.000 0.772 314 S HN 0.322 nan 8.310 nan 0.000 0.531 315 Q N 0.466 120.196 119.800 -0.118 0.000 2.293 315 Q HA 0.420 4.760 4.340 -0.000 0.000 0.216 315 Q C -0.278 175.672 176.000 -0.082 0.000 1.003 315 Q CA -0.485 55.250 55.803 -0.113 0.000 0.995 315 Q CB 0.169 28.776 28.738 -0.219 0.000 1.172 315 Q HN -0.072 nan 8.270 nan 0.000 0.518 316 S N 0.748 116.410 115.700 -0.064 0.000 3.965 316 S HA 0.372 4.842 4.470 -0.000 0.000 0.195 316 S C -0.278 174.289 174.600 -0.055 0.000 1.449 316 S CA -0.216 57.956 58.200 -0.046 0.000 0.965 316 S CB -0.720 62.464 63.200 -0.026 0.000 1.459 316 S HN 0.193 nan 8.310 nan 0.000 0.476 317 L N 2.031 123.213 121.223 -0.069 0.000 2.365 317 L HA 0.515 4.855 4.340 -0.000 0.000 0.273 317 L C 0.678 177.516 176.870 -0.054 0.000 1.000 317 L CA -0.777 54.022 54.840 -0.068 0.000 0.819 317 L CB 1.939 43.938 42.059 -0.099 0.000 1.284 317 L HN 0.397 nan 8.230 nan 0.000 0.418 318 S N 1.568 117.243 115.700 -0.042 0.000 2.584 318 S HA 0.230 4.700 4.470 -0.000 0.000 0.270 318 S C -1.954 172.624 174.600 -0.037 0.000 1.346 318 S CA -0.865 57.315 58.200 -0.034 0.000 1.018 318 S CB 0.881 64.066 63.200 -0.025 0.000 0.899 318 S HN 0.429 nan 8.310 nan 0.000 0.542 319 P HA -0.084 nan 4.420 nan 0.000 0.216 319 P C 0.865 178.149 177.300 -0.026 0.000 1.150 319 P CA 1.524 64.606 63.100 -0.031 0.000 0.843 319 P CB -0.197 31.488 31.700 -0.025 0.000 0.787 320 N N -0.893 117.795 118.700 -0.021 0.000 2.142 320 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 320 N C 1.777 177.278 175.510 -0.016 0.000 1.023 320 N CA 0.642 53.682 53.050 -0.015 0.000 0.852 320 N CB -0.255 38.225 38.487 -0.011 0.000 0.998 320 N HN 0.212 nan 8.380 nan 0.000 0.424 321 E N 0.590 120.777 120.200 -0.023 0.000 2.204 321 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 321 E C 1.813 178.392 176.600 -0.035 0.000 0.989 321 E CA 0.513 56.898 56.400 -0.026 0.000 0.824 321 E CB 0.126 29.807 29.700 -0.032 0.000 0.756 321 E HN 0.416 nan 8.360 nan 0.000 0.477 322 I N 0.451 120.994 120.570 -0.045 0.000 2.202 322 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 322 I C 2.403 178.501 176.117 -0.031 0.000 1.091 322 I CA 1.001 62.268 61.300 -0.055 0.000 1.368 322 I CB -0.210 37.751 38.000 -0.065 0.000 1.058 322 I HN 0.014 nan 8.210 nan 0.000 0.410 323 R N 0.430 120.918 120.500 -0.019 0.000 2.105 323 R HA -0.234 4.106 4.340 -0.000 0.000 0.239 323 R C 2.304 178.613 176.300 0.015 0.000 1.135 323 R CA 1.500 57.597 56.100 -0.004 0.000 0.967 323 R CB -0.423 29.874 30.300 -0.005 0.000 0.861 323 R HN 0.500 nan 8.270 nan 0.000 0.442 324 Q N 1.039 120.846 119.800 0.011 0.000 2.016 324 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 324 Q C 0.702 176.721 176.000 0.032 0.000 0.978 324 Q CA 1.027 56.845 55.803 0.025 0.000 0.833 324 Q CB -0.018 28.728 28.738 0.014 0.000 0.895 324 Q HN 0.231 nan 8.270 nan 0.000 0.427 328 Q N 1.163 120.996 119.800 0.057 0.000 2.230 328 Q HA 0.313 4.653 4.340 -0.000 0.000 0.248 328 Q C -0.388 175.622 176.000 0.015 0.000 0.915 328 Q CA -0.576 55.232 55.803 0.007 0.000 0.900 328 Q CB 0.895 29.650 28.738 0.029 0.000 1.229 328 Q HN -0.066 nan 8.270 nan 0.000 0.439 329 N N 2.376 121.063 118.700 -0.021 0.000 2.402 329 N HA 0.045 4.785 4.740 -0.000 0.000 0.259 329 N C -0.030 175.512 175.510 0.054 0.000 1.167 329 N CA 0.250 53.305 53.050 0.008 0.000 0.949 329 N CB 0.325 38.790 38.487 -0.037 0.000 1.212 329 N HN 0.612 nan 8.380 nan 0.000 0.493 330 L N 2.283 123.580 121.223 0.123 0.000 2.249 330 L HA 0.208 4.548 4.340 -0.000 0.000 0.207 330 L C 1.191 178.115 176.870 0.091 0.000 1.090 330 L CA 0.422 55.348 54.840 0.143 0.000 0.802 330 L CB 0.049 42.258 42.059 0.249 0.000 0.947 330 L HN 0.403 nan 8.230 nan 0.000 0.453 331 R N -0.571 119.961 120.500 0.052 0.000 2.544 331 R HA 0.263 4.603 4.340 -0.000 0.000 0.426 331 R C 0.642 176.889 176.300 -0.088 0.000 0.943 331 R CA 0.671 56.728 56.100 -0.072 0.000 1.162 331 R CB 0.977 31.111 30.300 -0.278 0.000 1.588 331 R HN 0.251 nan 8.270 nan 0.000 0.563 332 G N 2.184 110.965 108.800 -0.032 0.000 2.141 332 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.231 332 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.231 332 G C 0.742 175.627 174.900 -0.025 0.000 0.984 332 G CA 0.491 45.572 45.100 -0.032 0.000 0.660 332 G HN 0.402 nan 8.290 nan 0.000 0.525 333 E N 0.040 120.238 120.200 -0.002 0.000 2.435 333 E HA 0.205 4.555 4.350 -0.000 0.000 0.195 333 E C 1.021 177.656 176.600 0.058 0.000 1.029 333 E CA 1.102 57.522 56.400 0.033 0.000 0.865 333 E CB -0.135 29.646 29.700 0.134 0.000 0.833 333 E HN 1.295 nan 8.360 nan 0.000 0.510 334 L N -2.546 118.699 121.223 0.037 0.000 2.465 334 L HA 0.649 4.989 4.340 -0.000 0.000 0.257 334 L C -0.899 175.947 176.870 -0.041 0.000 0.988 334 L CA -0.861 53.992 54.840 0.021 0.000 0.827 334 L CB 2.192 44.277 42.059 0.044 0.000 1.397 334 L HN -0.296 nan 8.230 nan 0.000 0.410 335 T N 1.134 115.661 114.554 -0.043 0.000 2.758 335 T HA 0.450 4.800 4.350 -0.000 0.000 0.285 335 T C -1.163 173.436 174.700 -0.167 0.000 0.981 335 T CA 0.056 62.114 62.100 -0.070 0.000 0.965 335 T CB 0.703 69.566 68.868 -0.009 0.000 0.927 335 T HN 0.719 nan 8.240 nan 0.000 0.448 336 D N 3.568 123.821 120.400 -0.245 0.000 2.464 336 D HA 0.311 4.951 4.640 -0.000 0.000 0.243 336 D C 0.269 176.488 176.300 -0.135 0.000 1.104 336 D CA 0.097 53.885 54.000 -0.353 0.000 0.883 336 D CB 0.124 40.537 40.800 -0.644 0.000 1.050 336 D HN 0.572 nan 8.370 nan 0.000 0.524 337 T N 0.000 114.533 114.554 -0.036 0.000 3.816 337 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 337 T CA 0.000 62.101 62.100 0.002 0.000 1.349 337 T CB 0.000 68.879 68.868 0.018 0.000 0.612 337 T HN 0.000 nan 8.240 nan 0.000 0.658