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 2c9i_1_E DATA FIRST_RESID 1 DATA SEQUENCE MYPSIKETMR VQLSMEGSVN YHAFKCTGKG EGKPYEGTQS LNITITEGGP DATA SEQUENCE LPFAFDILSH AFXXXIKVFA KYPKEIPDFF KQSLPGGFSW ERVSTYEDGG DATA SEQUENCE VLSATQETSL QGDCIICKVK VLGTNFPANG PVMQKKTCGW EPSTETVIPR DATA SEQUENCE DGGLLLRDTP ALMLADGGHL SCFMETTYKS KKEVKLPELH FHHLRMEKLN DATA SEQUENCE ISDDWKTVEQ HESVVASYSQ VPSKLGHN 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 0.000 176.007 176.300 -0.489 0.000 1.140 1 M CA 0.000 55.082 55.300 -0.363 0.000 0.988 1 M CB 0.000 32.501 32.600 -0.165 0.000 1.302 2 Y N 1.617 121.960 120.300 0.073 0.000 2.478 2 Y HA 0.476 5.026 4.550 -0.001 0.000 0.329 2 Y C -1.793 174.156 175.900 0.082 0.000 0.967 2 Y CA -1.757 56.390 58.100 0.077 0.000 1.255 2 Y CB 0.486 39.012 38.460 0.110 0.000 1.103 2 Y HN 0.527 nan 8.280 nan 0.000 0.497 3 P HA -0.175 nan 4.420 nan 0.000 0.215 3 P C 1.352 178.719 177.300 0.113 0.000 1.153 3 P CA 1.838 64.999 63.100 0.100 0.000 0.853 3 P CB 0.358 32.095 31.700 0.061 0.000 0.788 4 S N -1.786 113.984 115.700 0.118 0.000 2.548 4 S HA 0.118 4.587 4.470 -0.001 0.000 0.215 4 S C 0.754 175.409 174.600 0.092 0.000 0.976 4 S CA -0.157 58.095 58.200 0.087 0.000 0.908 4 S CB -0.746 62.491 63.200 0.061 0.000 0.781 4 S HN 0.020 nan 8.310 nan 0.000 0.519 5 I N 3.153 123.804 120.570 0.135 0.000 2.291 5 I HA 0.338 4.508 4.170 -0.001 0.000 0.290 5 I C 0.033 176.298 176.117 0.247 0.000 1.050 5 I CA -0.708 60.657 61.300 0.107 0.000 1.245 5 I CB 0.789 38.782 38.000 -0.010 0.000 1.405 5 I HN -0.033 nan 8.210 nan 0.000 0.478 6 K N 4.897 125.412 120.400 0.192 0.000 2.117 6 K HA 0.252 4.572 4.320 -0.001 0.000 0.240 6 K C 0.875 177.675 176.600 0.334 0.000 1.031 6 K CA -0.460 55.968 56.287 0.235 0.000 0.909 6 K CB 0.899 33.488 32.500 0.147 0.000 1.097 6 K HN 0.468 nan 8.250 nan 0.000 0.492 7 E N 0.406 120.780 120.200 0.290 0.000 2.153 7 E HA -0.081 4.269 4.350 -0.001 0.000 0.194 7 E C -0.214 176.532 176.600 0.244 0.000 0.988 7 E CA 1.148 57.732 56.400 0.306 0.000 0.811 7 E CB 0.186 29.994 29.700 0.179 0.000 0.746 7 E HN 0.431 nan 8.360 nan 0.000 0.466 8 T N 1.073 115.739 114.554 0.187 0.000 2.841 8 T HA 0.423 4.772 4.350 -0.001 0.000 0.285 8 T C -0.407 174.395 174.700 0.171 0.000 0.991 8 T CA -0.624 61.579 62.100 0.171 0.000 0.966 8 T CB 1.479 70.420 68.868 0.122 0.000 0.962 8 T HN -0.105 nan 8.240 nan 0.000 0.438 9 M N 2.556 122.293 119.600 0.229 0.000 2.464 9 M HA 0.504 4.983 4.480 -0.001 0.000 0.308 9 M C -0.101 176.342 176.300 0.238 0.000 1.127 9 M CA -0.677 54.755 55.300 0.220 0.000 0.913 9 M CB 2.515 35.236 32.600 0.203 0.000 1.689 9 M HN 0.451 nan 8.290 nan 0.000 0.445 10 R N 0.502 121.103 120.500 0.167 0.000 2.573 10 R HA 0.821 5.161 4.340 -0.001 0.000 0.272 10 R C -0.866 175.530 176.300 0.160 0.000 1.009 10 R CA -0.799 55.381 56.100 0.133 0.000 1.059 10 R CB 1.496 31.848 30.300 0.087 0.000 1.112 10 R HN 0.435 nan 8.270 nan 0.000 0.517 11 V N 1.654 121.646 119.914 0.129 0.000 2.588 11 V HA 0.275 4.394 4.120 -0.001 0.000 0.304 11 V C -0.563 175.592 176.094 0.101 0.000 1.042 11 V CA -0.762 61.623 62.300 0.142 0.000 0.877 11 V CB 1.652 33.571 31.823 0.160 0.000 0.996 11 V HN 0.673 nan 8.190 nan 0.000 0.425 12 Q N 4.366 124.224 119.800 0.097 0.000 2.327 12 Q HA 0.708 5.047 4.340 -0.001 0.000 0.270 12 Q C -1.928 174.128 176.000 0.093 0.000 1.022 12 Q CA -0.513 55.339 55.803 0.082 0.000 0.773 12 Q CB 2.241 31.015 28.738 0.062 0.000 1.251 12 Q HN 0.791 nan 8.270 nan 0.000 0.457 13 L N 2.982 124.273 121.223 0.114 0.000 2.381 13 L HA 0.682 5.022 4.340 -0.001 0.000 0.268 13 L C -1.292 175.660 176.870 0.138 0.000 0.997 13 L CA -0.349 54.575 54.840 0.140 0.000 0.818 13 L CB 2.268 44.460 42.059 0.222 0.000 1.310 13 L HN 0.770 nan 8.230 nan 0.000 0.416 14 S N 5.039 120.801 115.700 0.104 0.000 2.557 14 S HA 0.663 5.132 4.470 -0.001 0.000 0.291 14 S C -0.795 173.841 174.600 0.060 0.000 1.116 14 S CA -0.784 57.470 58.200 0.091 0.000 0.992 14 S CB 1.681 64.907 63.200 0.043 0.000 1.028 14 S HN 0.769 nan 8.310 nan 0.000 0.484 15 M N 3.290 122.943 119.600 0.089 0.000 2.393 15 M HA 0.550 5.029 4.480 -0.001 0.000 0.316 15 M C -1.384 174.879 176.300 -0.061 0.000 1.087 15 M CA -0.262 55.039 55.300 0.003 0.000 0.937 15 M CB 1.876 34.486 32.600 0.017 0.000 1.668 15 M HN 1.008 nan 8.290 nan 0.000 0.438 16 E N 3.482 123.570 120.200 -0.186 0.000 2.340 16 E HA 0.914 5.264 4.350 -0.001 0.000 0.273 16 E C -0.845 175.481 176.600 -0.457 0.000 0.891 16 E CA -0.966 55.241 56.400 -0.322 0.000 0.757 16 E CB 2.501 32.084 29.700 -0.194 0.000 1.231 16 E HN 0.883 nan 8.360 nan 0.000 0.439 17 G N 0.716 109.093 108.800 -0.706 0.000 2.360 17 G HA2 0.447 4.406 3.960 -0.001 0.000 0.276 17 G HA3 0.447 4.406 3.960 -0.001 0.000 0.276 17 G C -1.337 173.268 174.900 -0.491 0.000 1.256 17 G CA -0.263 44.522 45.100 -0.525 0.000 0.890 17 G HN 1.211 nan 8.290 nan 0.000 0.486 18 S N -1.739 113.907 115.700 -0.089 0.000 2.537 18 S HA 0.754 5.223 4.470 -0.001 0.000 0.270 18 S C -1.451 173.240 174.600 0.151 0.000 1.142 18 S CA -0.624 57.685 58.200 0.182 0.000 0.870 18 S CB 1.873 65.121 63.200 0.080 0.000 1.112 18 S HN 1.515 nan 8.310 nan 0.000 0.466 19 V N 2.344 122.306 119.914 0.081 0.000 2.638 19 V HA 0.532 4.651 4.120 -0.001 0.000 0.306 19 V C 0.190 176.203 176.094 -0.134 0.000 1.052 19 V CA -0.886 61.244 62.300 -0.283 0.000 0.885 19 V CB 1.298 32.413 31.823 -1.180 0.000 0.999 19 V HN 1.132 nan 8.190 nan 0.000 0.424 20 N N 4.390 123.006 118.700 -0.140 0.000 2.669 20 N HA -0.243 4.497 4.740 -0.001 0.000 0.266 20 N C -0.111 175.399 175.510 -0.000 0.000 1.024 20 N CA 1.105 54.051 53.050 -0.173 0.000 0.766 20 N CB -0.624 37.855 38.487 -0.014 0.000 0.898 20 N HN 0.980 nan 8.380 nan 0.000 0.548 21 Y N -4.167 116.204 120.300 0.117 0.000 4.929 21 Y HA -0.322 4.228 4.550 -0.001 0.000 0.253 21 Y C 0.624 176.623 175.900 0.165 0.000 0.946 21 Y CA 1.146 59.316 58.100 0.117 0.000 1.905 21 Y CB -1.526 36.993 38.460 0.098 0.000 1.400 21 Y HN 0.611 nan 8.280 nan 0.000 0.531 22 H N 1.037 120.250 119.070 0.238 0.000 2.638 22 H HA 0.730 5.285 4.556 -0.001 0.000 0.303 22 H C -0.117 175.420 175.328 0.349 0.000 1.034 22 H CA 0.203 56.416 56.048 0.275 0.000 1.225 22 H CB 1.031 30.977 29.762 0.307 0.000 1.394 22 H HN 0.305 nan 8.280 nan 0.000 0.477 23 A N 5.198 128.028 122.820 0.015 0.000 2.340 23 A HA 0.522 4.842 4.320 -0.001 0.000 0.268 23 A C -0.826 176.876 177.584 0.196 0.000 1.100 23 A CA -0.242 51.842 52.037 0.077 0.000 0.803 23 A CB -0.088 18.891 19.000 -0.034 0.000 1.043 23 A HN 0.676 nan 8.150 nan 0.000 0.488 24 F N -0.973 119.032 119.950 0.091 0.000 2.713 24 F HA 0.777 5.304 4.527 -0.001 0.000 0.311 24 F C -0.974 174.898 175.800 0.119 0.000 1.141 24 F CA -1.101 56.982 58.000 0.139 0.000 0.939 24 F CB 1.454 40.615 39.000 0.269 0.000 1.325 24 F HN 0.460 nan 8.300 nan 0.000 0.453 25 K N 1.467 122.011 120.400 0.240 0.000 2.469 25 K HA 0.765 5.084 4.320 -0.001 0.000 0.254 25 K C -1.913 174.884 176.600 0.329 0.000 0.939 25 K CA -0.735 55.638 56.287 0.144 0.000 0.812 25 K CB 2.403 34.945 32.500 0.069 0.000 1.301 25 K HN 0.849 nan 8.250 nan 0.000 0.433 26 C N 1.071 120.564 119.300 0.323 0.000 2.712 26 C HA 0.653 5.112 4.460 -0.001 0.000 0.308 26 C C -0.201 174.967 174.990 0.297 0.000 1.201 26 C CA -0.656 58.599 59.018 0.394 0.000 1.554 26 C CB 1.749 29.892 27.740 0.672 0.000 2.117 26 C HN 0.919 nan 8.230 nan 0.000 0.480 27 T N -0.372 114.329 114.554 0.246 0.000 2.887 27 T HA 0.845 5.194 4.350 -0.001 0.000 0.288 27 T C -0.403 174.402 174.700 0.174 0.000 1.021 27 T CA -0.382 61.831 62.100 0.189 0.000 1.000 27 T CB 1.931 70.871 68.868 0.120 0.000 1.034 27 T HN 1.155 nan 8.240 nan 0.000 0.467 28 G N 1.328 110.225 108.800 0.163 0.000 2.643 28 G HA2 0.622 4.582 3.960 -0.001 0.000 0.305 28 G HA3 0.622 4.582 3.960 -0.001 0.000 0.305 28 G C -1.312 173.639 174.900 0.085 0.000 1.387 28 G CA -0.979 44.191 45.100 0.117 0.000 0.982 28 G HN 0.736 nan 8.290 nan 0.000 0.501 29 K N 1.137 121.566 120.400 0.048 0.000 2.413 29 K HA 0.678 4.998 4.320 -0.001 0.000 0.257 29 K C -0.169 176.444 176.600 0.022 0.000 0.946 29 K CA -0.629 55.681 56.287 0.039 0.000 0.823 29 K CB 2.440 34.957 32.500 0.029 0.000 1.109 29 K HN 0.665 nan 8.250 nan 0.000 0.427 30 G N 1.470 110.286 108.800 0.026 0.000 2.708 30 G HA2 0.522 4.482 3.960 -0.001 0.000 0.289 30 G HA3 0.522 4.482 3.960 -0.001 0.000 0.289 30 G C -1.543 173.350 174.900 -0.012 0.000 1.416 30 G CA -0.401 44.694 45.100 -0.008 0.000 0.829 30 G HN 0.487 nan 8.290 nan 0.000 0.480 31 E N -0.759 119.399 120.200 -0.070 0.000 2.413 31 E HA 0.754 5.104 4.350 -0.001 0.000 0.277 31 E C -0.642 175.819 176.600 -0.232 0.000 0.958 31 E CA -0.649 55.711 56.400 -0.066 0.000 0.779 31 E CB 1.599 31.294 29.700 -0.009 0.000 1.278 31 E HN 1.426 nan 8.360 nan 0.000 0.456 32 G N 0.864 109.546 108.800 -0.196 0.000 2.608 32 G HA2 0.479 4.439 3.960 -0.001 0.000 0.291 32 G HA3 0.479 4.439 3.960 -0.001 0.000 0.291 32 G C -1.448 173.525 174.900 0.122 0.000 1.425 32 G CA -0.865 44.028 45.100 -0.346 0.000 0.787 32 G HN 0.255 nan 8.290 nan 0.000 0.484 33 K N 1.349 121.854 120.400 0.176 0.000 2.473 33 K HA 0.302 4.621 4.320 -0.001 0.000 0.246 33 K C -2.131 174.664 176.600 0.325 0.000 1.011 33 K CA -1.686 54.755 56.287 0.255 0.000 0.984 33 K CB 2.621 35.226 32.500 0.174 0.000 1.250 33 K HN 0.069 nan 8.250 nan 0.000 0.454 34 P HA -0.128 nan 4.420 nan 0.000 0.216 34 P C 0.734 177.919 177.300 -0.191 0.000 1.150 34 P CA 1.323 64.346 63.100 -0.128 0.000 0.837 34 P CB 0.073 31.433 31.700 -0.567 0.000 0.786 35 Y N -0.671 119.701 120.300 0.121 0.000 2.448 35 Y HA 0.014 4.563 4.550 -0.001 0.000 0.289 35 Y C 2.266 178.231 175.900 0.107 0.000 1.114 35 Y CA 0.436 58.602 58.100 0.111 0.000 1.235 35 Y CB -0.474 38.048 38.460 0.104 0.000 1.045 35 Y HN -0.076 nan 8.280 nan 0.000 0.554 36 E N -0.349 119.992 120.200 0.236 0.000 2.299 36 E HA 0.054 4.404 4.350 -0.001 0.000 0.193 36 E C 1.712 178.388 176.600 0.126 0.000 0.998 36 E CA 0.908 57.406 56.400 0.164 0.000 0.851 36 E CB -0.192 29.596 29.700 0.147 0.000 0.795 36 E HN 0.472 nan 8.360 nan 0.000 0.492 37 G N 2.228 111.108 108.800 0.132 0.000 2.149 37 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.235 37 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.235 37 G C 0.344 175.286 174.900 0.070 0.000 1.018 37 G CA 0.719 45.879 45.100 0.099 0.000 0.728 37 G HN 0.359 nan 8.290 nan 0.000 0.508 38 T N -2.411 112.187 114.554 0.072 0.000 2.887 38 T HA 0.792 5.142 4.350 -0.001 0.000 0.288 38 T C -0.539 174.038 174.700 -0.205 0.000 1.021 38 T CA 0.104 62.173 62.100 -0.052 0.000 1.000 38 T CB 2.442 71.347 68.868 0.062 0.000 1.034 38 T HN 1.277 nan 8.240 nan 0.000 0.467 39 Q N 0.358 119.904 119.800 -0.423 0.000 2.435 39 Q HA 0.722 5.061 4.340 -0.001 0.000 0.282 39 Q C -1.504 174.265 176.000 -0.384 0.000 1.020 39 Q CA -1.055 54.403 55.803 -0.575 0.000 0.820 39 Q CB 1.952 30.141 28.738 -0.916 0.000 1.436 39 Q HN 0.647 nan 8.270 nan 0.000 0.395 40 S N 1.160 116.709 115.700 -0.251 0.000 2.536 40 S HA 0.775 5.245 4.470 -0.001 0.000 0.287 40 S C -1.943 172.602 174.600 -0.092 0.000 1.101 40 S CA -0.627 57.524 58.200 -0.083 0.000 0.950 40 S CB 1.536 64.749 63.200 0.021 0.000 1.056 40 S HN 0.582 nan 8.310 nan 0.000 0.481 41 L N 4.434 125.627 121.223 -0.049 0.000 2.438 41 L HA 0.588 4.927 4.340 -0.001 0.000 0.270 41 L C -1.372 175.465 176.870 -0.054 0.000 0.972 41 L CA -0.326 54.491 54.840 -0.040 0.000 0.831 41 L CB 1.974 44.024 42.059 -0.015 0.000 1.273 41 L HN 0.670 nan 8.230 nan 0.000 0.405 42 N N 6.620 125.293 118.700 -0.045 0.000 2.437 42 N HA 0.414 5.153 4.740 -0.001 0.000 0.243 42 N C -0.857 174.613 175.510 -0.067 0.000 1.041 42 N CA -0.034 52.980 53.050 -0.059 0.000 0.940 42 N CB 1.276 39.741 38.487 -0.037 0.000 1.133 42 N HN 0.508 nan 8.380 nan 0.000 0.506 43 I N 0.860 121.354 120.570 -0.126 0.000 2.336 43 I HA 0.182 4.351 4.170 -0.001 0.000 0.292 43 I C 0.730 176.803 176.117 -0.074 0.000 0.991 43 I CA -0.442 60.776 61.300 -0.137 0.000 1.227 43 I CB 1.766 39.560 38.000 -0.342 0.000 1.366 43 I HN 0.224 nan 8.210 nan 0.000 0.466 44 T N 7.027 121.591 114.554 0.016 0.000 2.812 44 T HA 0.571 4.921 4.350 -0.001 0.000 0.282 44 T C -0.443 174.332 174.700 0.124 0.000 0.990 44 T CA -0.542 61.583 62.100 0.041 0.000 0.960 44 T CB 0.565 69.453 68.868 0.033 0.000 0.948 44 T HN 0.328 nan 8.240 nan 0.000 0.438 45 I N 5.639 126.289 120.570 0.133 0.000 2.421 45 I HA 0.168 4.338 4.170 -0.001 0.000 0.291 45 I C 1.870 178.081 176.117 0.158 0.000 1.089 45 I CA -0.186 61.234 61.300 0.200 0.000 1.354 45 I CB 1.222 39.334 38.000 0.186 0.000 1.413 45 I HN 0.867 nan 8.210 nan 0.000 0.513 46 T N 1.317 115.975 114.554 0.174 0.000 3.039 46 T HA 0.240 4.589 4.350 -0.001 0.000 0.250 46 T C 0.623 175.395 174.700 0.119 0.000 1.052 46 T CA 0.134 62.309 62.100 0.125 0.000 1.125 46 T CB 0.195 69.129 68.868 0.110 0.000 0.908 46 T HN 0.526 nan 8.240 nan 0.000 0.473 47 E N -0.354 119.939 120.200 0.155 0.000 2.343 47 E HA 0.530 4.880 4.350 -0.001 0.000 0.270 47 E C 0.020 176.743 176.600 0.205 0.000 0.895 47 E CA -0.677 55.806 56.400 0.138 0.000 0.767 47 E CB 1.928 31.686 29.700 0.096 0.000 1.248 47 E HN 0.277 nan 8.360 nan 0.000 0.440 48 G N 1.257 110.156 108.800 0.166 0.000 2.132 48 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.234 48 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.234 48 G C 0.708 175.769 174.900 0.269 0.000 0.989 48 G CA 0.176 45.415 45.100 0.230 0.000 0.676 48 G HN 1.186 nan 8.290 nan 0.000 0.522 49 G N 0.238 109.133 108.800 0.159 0.000 2.582 49 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.300 49 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.300 49 G C -1.137 173.799 174.900 0.060 0.000 1.300 49 G CA 0.700 45.862 45.100 0.103 0.000 0.959 49 G HN 1.236 nan 8.290 nan 0.000 0.548 50 P HA 0.471 nan 4.420 nan 0.000 0.276 50 P C -0.296 176.823 177.300 -0.302 0.000 1.235 50 P CA -0.515 62.506 63.100 -0.132 0.000 0.772 50 P CB 0.953 32.531 31.700 -0.204 0.000 0.871 51 L N 6.981 127.952 121.223 -0.420 0.000 2.455 51 L HA 0.140 4.480 4.340 -0.001 0.000 0.272 51 L C -0.930 175.465 176.870 -0.791 0.000 1.174 51 L CA -1.021 53.378 54.840 -0.735 0.000 0.869 51 L CB -0.310 41.149 42.059 -1.000 0.000 1.130 51 L HN 0.361 nan 8.230 nan 0.000 0.474 52 P HA 0.022 nan 4.420 nan 0.000 0.249 52 P C -0.506 176.605 177.300 -0.316 0.000 1.229 52 P CA 0.358 63.161 63.100 -0.494 0.000 0.788 52 P CB -0.005 31.453 31.700 -0.402 0.000 1.072 53 F N -1.463 118.291 119.950 -0.327 0.000 2.598 53 F HA 0.822 5.349 4.527 -0.001 0.000 0.327 53 F C -0.128 175.532 175.800 -0.233 0.000 1.057 53 F CA -2.461 55.363 58.000 -0.293 0.000 0.957 53 F CB 0.320 39.105 39.000 -0.358 0.000 1.278 53 F HN -0.212 nan 8.300 nan 0.000 0.484 54 A N 1.888 124.725 122.820 0.028 0.000 2.548 54 A HA 0.110 4.429 4.320 -0.001 0.000 0.247 54 A C 0.619 178.298 177.584 0.159 0.000 1.067 54 A CA -0.197 51.867 52.037 0.044 0.000 0.757 54 A CB -0.690 18.318 19.000 0.014 0.000 0.996 54 A HN 0.982 nan 8.150 nan 0.000 0.504 55 F N 1.854 121.817 119.950 0.022 0.000 2.269 55 F HA -0.175 4.351 4.527 -0.001 0.000 0.301 55 F C 1.557 177.490 175.800 0.223 0.000 1.082 55 F CA 2.177 60.235 58.000 0.096 0.000 1.360 55 F CB 0.111 39.160 39.000 0.083 0.000 1.041 55 F HN 0.707 nan 8.300 nan 0.000 0.512 56 D N 1.010 121.577 120.400 0.279 0.000 2.190 56 D HA -0.230 4.409 4.640 -0.001 0.000 0.200 56 D C 2.176 178.766 176.300 0.483 0.000 0.992 56 D CA 1.902 56.104 54.000 0.337 0.000 0.854 56 D CB -0.549 40.320 40.800 0.115 0.000 0.936 56 D HN 0.610 nan 8.370 nan 0.000 0.462 57 I N -2.397 118.357 120.570 0.307 0.000 3.176 57 I HA -0.044 4.126 4.170 -0.001 0.000 0.275 57 I C 1.620 177.866 176.117 0.214 0.000 1.298 57 I CA 0.663 62.182 61.300 0.365 0.000 1.445 57 I CB -0.146 37.904 38.000 0.083 0.000 1.075 57 I HN -0.113 nan 8.210 nan 0.000 0.482 58 L N -0.317 120.931 121.223 0.041 0.000 2.556 58 L HA 0.173 4.513 4.340 -0.001 0.000 0.226 58 L C 2.404 179.281 176.870 0.011 0.000 1.089 58 L CA 0.093 54.896 54.840 -0.061 0.000 0.864 58 L CB -0.171 41.768 42.059 -0.200 0.000 1.067 58 L HN 0.122 nan 8.230 nan 0.000 0.477 59 S N -0.329 115.409 115.700 0.064 0.000 2.370 59 S HA -0.221 4.248 4.470 -0.001 0.000 0.226 59 S C 1.774 176.397 174.600 0.037 0.000 1.033 59 S CA 1.582 59.869 58.200 0.145 0.000 1.011 59 S CB -0.311 62.951 63.200 0.105 0.000 0.852 59 S HN 0.535 nan 8.310 nan 0.000 0.457 60 H N 0.720 119.771 119.070 -0.032 0.000 2.421 60 H HA 0.096 4.651 4.556 -0.001 0.000 0.298 60 H C 2.247 177.548 175.328 -0.045 0.000 1.087 60 H CA 1.069 57.036 56.048 -0.136 0.000 1.330 60 H CB -0.122 29.473 29.762 -0.280 0.000 1.388 60 H HN 0.430 nan 8.280 nan 0.000 0.526 61 A N 0.553 123.463 122.820 0.149 0.000 2.014 61 A HA 0.004 4.323 4.320 -0.001 0.000 0.218 61 A C 0.566 178.253 177.584 0.171 0.000 1.163 61 A CA 0.408 52.589 52.037 0.240 0.000 0.652 61 A CB -0.312 18.740 19.000 0.087 0.000 0.808 61 A HN 0.115 nan 8.150 nan 0.000 0.449 67 K N 2.201 122.577 120.400 -0.040 0.000 2.551 67 K HA 0.131 4.451 4.320 -0.001 0.000 0.192 67 K C 1.563 177.940 176.600 -0.372 0.000 1.027 67 K CA 0.422 56.428 56.287 -0.467 0.000 1.059 67 K CB 0.380 32.008 32.500 -1.453 0.000 0.831 67 K HN 0.476 nan 8.250 nan 0.000 0.508 68 V N 0.331 120.139 119.914 -0.177 0.000 2.515 68 V HA -0.152 3.967 4.120 -0.001 0.000 0.250 68 V C 1.038 176.854 176.094 -0.464 0.000 1.058 68 V CA 1.240 63.343 62.300 -0.328 0.000 1.064 68 V CB -0.599 30.936 31.823 -0.479 0.000 0.675 68 V HN 0.142 nan 8.190 nan 0.000 0.461 69 F N 1.315 121.220 119.950 -0.076 0.000 2.626 69 F HA 0.614 5.141 4.527 -0.001 0.000 0.353 69 F C 0.456 176.198 175.800 -0.096 0.000 1.230 69 F CA 0.105 58.054 58.000 -0.084 0.000 1.298 69 F CB -0.207 38.753 39.000 -0.067 0.000 1.670 69 F HN 0.046 nan 8.300 nan 0.000 0.633 70 A N 2.012 124.850 122.820 0.030 0.000 2.427 70 A HA 0.511 4.830 4.320 -0.001 0.000 0.298 70 A C -0.749 176.891 177.584 0.093 0.000 1.036 70 A CA -1.068 50.970 52.037 0.001 0.000 0.701 70 A CB 1.129 20.086 19.000 -0.072 0.000 1.250 70 A HN 0.394 nan 8.150 nan 0.000 0.412 71 K N 2.186 122.603 120.400 0.027 0.000 2.315 71 K HA 0.369 4.689 4.320 -0.001 0.000 0.291 71 K C -1.610 175.002 176.600 0.019 0.000 1.074 71 K CA 0.320 56.650 56.287 0.071 0.000 0.936 71 K CB -0.008 32.521 32.500 0.050 0.000 1.049 71 K HN 0.610 nan 8.250 nan 0.000 0.471 72 Y N 5.139 125.465 120.300 0.044 0.000 2.352 72 Y HA 0.321 4.871 4.550 -0.001 0.000 0.339 72 Y C -1.684 174.238 175.900 0.038 0.000 0.992 72 Y CA -2.014 56.104 58.100 0.029 0.000 1.100 72 Y CB 1.257 39.743 38.460 0.043 0.000 1.192 72 Y HN 0.641 nan 8.280 nan 0.000 0.458 73 P HA 0.066 nan 4.420 nan 0.000 0.276 73 P C 0.450 177.812 177.300 0.104 0.000 1.244 73 P CA -0.501 62.645 63.100 0.076 0.000 0.801 73 P CB 1.282 32.985 31.700 0.006 0.000 1.006 74 K N 2.145 122.593 120.400 0.080 0.000 2.113 74 K HA -0.177 4.143 4.320 -0.001 0.000 0.208 74 K C 1.209 177.841 176.600 0.052 0.000 1.047 74 K CA 1.757 58.084 56.287 0.065 0.000 0.928 74 K CB -0.095 32.431 32.500 0.043 0.000 0.716 74 K HN 0.548 nan 8.250 nan 0.000 0.446 75 E N 0.591 120.821 120.200 0.050 0.000 2.427 75 E HA -0.032 4.317 4.350 -0.001 0.000 0.196 75 E C 0.693 177.315 176.600 0.037 0.000 1.028 75 E CA 0.276 56.710 56.400 0.057 0.000 0.864 75 E CB -0.130 29.628 29.700 0.097 0.000 0.813 75 E HN 0.363 nan 8.360 nan 0.000 0.514 76 I N 2.830 123.393 120.570 -0.013 0.000 2.362 76 I HA 0.247 4.417 4.170 -0.001 0.000 0.289 76 I C -2.418 173.700 176.117 0.002 0.000 0.994 76 I CA -2.738 58.508 61.300 -0.091 0.000 1.158 76 I CB 1.594 39.369 38.000 -0.375 0.000 1.315 76 I HN -0.312 nan 8.210 nan 0.000 0.451 77 P HA -0.055 nan 4.420 nan 0.000 0.264 77 P C -0.693 176.479 177.300 -0.213 0.000 1.193 77 P CA 0.060 63.122 63.100 -0.063 0.000 0.763 77 P CB 0.417 32.093 31.700 -0.039 0.000 0.810 78 D N 3.171 123.368 120.400 -0.339 0.000 2.441 78 D HA 0.049 4.688 4.640 -0.001 0.000 0.221 78 D C 0.730 176.687 176.300 -0.572 0.000 1.156 78 D CA -0.450 53.081 54.000 -0.781 0.000 0.896 78 D CB -0.138 40.252 40.800 -0.683 0.000 1.028 78 D HN 0.206 nan 8.370 nan 0.000 0.509 79 F N 3.540 122.995 119.950 -0.825 0.000 2.126 79 F HA -0.217 4.309 4.527 -0.001 0.000 0.299 79 F C 1.206 176.470 175.800 -0.893 0.000 1.096 79 F CA 1.658 59.139 58.000 -0.864 0.000 1.255 79 F CB -0.105 38.226 39.000 -1.114 0.000 0.997 79 F HN 0.307 nan 8.300 nan 0.000 0.479 80 F N 0.268 119.938 119.950 -0.468 0.000 2.206 80 F HA -0.025 4.501 4.527 -0.001 0.000 0.298 80 F C 2.300 177.759 175.800 -0.569 0.000 1.090 80 F CA 1.030 58.638 58.000 -0.653 0.000 1.323 80 F CB -0.814 37.953 39.000 -0.389 0.000 1.028 80 F HN -0.226 nan 8.300 nan 0.000 0.492 81 K N 0.292 120.415 120.400 -0.461 0.000 2.103 81 K HA -0.141 4.179 4.320 -0.001 0.000 0.204 81 K C 2.034 178.243 176.600 -0.652 0.000 1.052 81 K CA 1.148 57.014 56.287 -0.702 0.000 0.945 81 K CB -0.274 31.490 32.500 -1.227 0.000 0.722 81 K HN 0.382 nan 8.250 nan 0.000 0.443 82 Q N -0.014 119.473 119.800 -0.522 0.000 2.119 82 Q HA -0.068 4.272 4.340 -0.001 0.000 0.201 82 Q C 1.855 177.686 176.000 -0.282 0.000 0.972 82 Q CA 1.365 57.013 55.803 -0.257 0.000 0.847 82 Q CB 0.160 28.759 28.738 -0.232 0.000 0.903 82 Q HN 0.152 nan 8.270 nan 0.000 0.433 83 S N 0.582 116.010 115.700 -0.453 0.000 2.501 83 S HA 0.056 4.525 4.470 -0.001 0.000 0.220 83 S C 1.705 176.317 174.600 0.020 0.000 0.997 83 S CA -0.033 57.962 58.200 -0.341 0.000 0.919 83 S CB 0.101 62.855 63.200 -0.744 0.000 0.778 83 S HN 0.295 nan 8.310 nan 0.000 0.523 84 L N 2.038 123.288 121.223 0.045 0.000 1.989 84 L HA -0.102 4.237 4.340 -0.001 0.000 0.211 84 L C -0.957 175.955 176.870 0.071 0.000 1.071 84 L CA 1.851 56.787 54.840 0.160 0.000 0.749 84 L CB -1.424 40.667 42.059 0.055 0.000 0.890 84 L HN 0.210 nan 8.230 nan 0.000 0.431 85 P HA -0.141 nan 4.420 nan 0.000 0.215 85 P C 1.355 178.668 177.300 0.022 0.000 1.157 85 P CA 1.773 64.886 63.100 0.021 0.000 0.868 85 P CB -0.247 31.465 31.700 0.020 0.000 0.788 86 G N -1.755 107.057 108.800 0.020 0.000 2.511 86 G HA2 0.313 4.272 3.960 -0.001 0.000 0.217 86 G HA3 0.313 4.272 3.960 -0.001 0.000 0.217 86 G C 0.561 175.482 174.900 0.035 0.000 1.133 86 G CA 0.523 45.635 45.100 0.019 0.000 0.792 86 G HN 0.625 nan 8.290 nan 0.000 0.539 87 G N -0.919 107.923 108.800 0.068 0.000 2.788 87 G HA2 0.358 4.318 3.960 -0.001 0.000 0.686 87 G HA3 0.358 4.318 3.960 -0.001 0.000 0.686 87 G C -0.495 174.508 174.900 0.173 0.000 1.147 87 G CA -0.355 44.783 45.100 0.064 0.000 0.755 87 G HN 1.318 nan 8.290 nan 0.000 0.634 88 F N -0.688 119.291 119.950 0.049 0.000 2.664 88 F HA 0.930 5.456 4.527 -0.001 0.000 0.317 88 F C -0.177 175.712 175.800 0.149 0.000 1.108 88 F CA -0.931 57.140 58.000 0.119 0.000 0.957 88 F CB 1.465 40.569 39.000 0.174 0.000 1.365 88 F HN 0.746 nan 8.300 nan 0.000 0.475 89 S N 1.050 116.956 115.700 0.342 0.000 2.570 89 S HA 0.627 5.096 4.470 -0.001 0.000 0.286 89 S C -1.803 172.989 174.600 0.319 0.000 1.099 89 S CA -0.710 57.561 58.200 0.118 0.000 0.913 89 S CB 1.794 64.993 63.200 -0.000 0.000 1.085 89 S HN 0.910 nan 8.310 nan 0.000 0.480 90 W N 0.990 122.299 121.300 0.015 0.000 2.950 90 W HA 0.779 5.439 4.660 -0.001 0.000 0.340 90 W C -1.311 175.096 176.519 -0.186 0.000 1.139 90 W CA -0.692 56.522 57.345 -0.218 0.000 1.188 90 W CB 0.787 29.922 29.460 -0.541 0.000 1.426 90 W HN 0.560 nan 8.180 nan 0.000 0.531 91 E N 1.889 122.194 120.200 0.175 0.000 2.340 91 E HA 0.554 4.903 4.350 -0.001 0.000 0.273 91 E C -1.377 175.358 176.600 0.225 0.000 0.891 91 E CA -1.127 55.349 56.400 0.128 0.000 0.757 91 E CB 3.739 33.440 29.700 0.001 0.000 1.231 91 E HN 0.417 nan 8.360 nan 0.000 0.439 92 R N 1.389 122.022 120.500 0.221 0.000 2.626 92 R HA 0.456 4.795 4.340 -0.001 0.000 0.274 92 R C -1.860 174.497 176.300 0.096 0.000 1.031 92 R CA -0.535 55.658 56.100 0.154 0.000 0.898 92 R CB 1.791 32.215 30.300 0.207 0.000 1.222 92 R HN 0.305 nan 8.270 nan 0.000 0.455 93 V N 2.384 122.327 119.914 0.048 0.000 2.409 93 V HA 0.428 4.547 4.120 -0.001 0.000 0.291 93 V C -0.399 175.716 176.094 0.035 0.000 1.020 93 V CA -0.713 61.614 62.300 0.046 0.000 0.848 93 V CB 1.682 33.522 31.823 0.027 0.000 0.990 93 V HN 0.713 nan 8.190 nan 0.000 0.430 94 S N 2.963 118.703 115.700 0.066 0.000 2.438 94 S HA 0.513 4.983 4.470 -0.001 0.000 0.316 94 S C 0.117 174.754 174.600 0.062 0.000 1.084 94 S CA -0.428 57.790 58.200 0.030 0.000 1.107 94 S CB 1.187 64.430 63.200 0.072 0.000 0.981 94 S HN 0.799 nan 8.310 nan 0.000 0.466 95 T N 4.084 118.638 114.554 0.001 0.000 2.821 95 T HA 0.366 4.715 4.350 -0.001 0.000 0.307 95 T C -0.636 174.045 174.700 -0.031 0.000 1.034 95 T CA -0.267 61.861 62.100 0.046 0.000 0.953 95 T CB -0.021 68.910 68.868 0.104 0.000 0.968 95 T HN 0.411 nan 8.240 nan 0.000 0.462 96 Y N 2.073 122.359 120.300 -0.024 0.000 2.304 96 Y HA 0.143 4.692 4.550 -0.001 0.000 0.327 96 Y C 1.985 177.858 175.900 -0.045 0.000 1.209 96 Y CA -0.716 57.377 58.100 -0.012 0.000 1.299 96 Y CB 0.852 39.326 38.460 0.024 0.000 1.249 96 Y HN 0.712 nan 8.280 nan 0.000 0.519 97 E N -0.022 120.222 120.200 0.075 0.000 2.333 97 E HA -0.211 4.139 4.350 -0.001 0.000 0.198 97 E C 0.197 176.826 176.600 0.049 0.000 1.007 97 E CA 1.507 57.920 56.400 0.022 0.000 0.845 97 E CB -0.119 29.567 29.700 -0.023 0.000 0.766 97 E HN 0.763 nan 8.360 nan 0.000 0.507 98 D N -0.915 119.530 120.400 0.075 0.000 2.402 98 D HA 0.165 4.804 4.640 -0.001 0.000 0.216 98 D C 1.232 177.537 176.300 0.007 0.000 1.128 98 D CA 0.313 54.340 54.000 0.045 0.000 0.833 98 D CB 0.802 41.635 40.800 0.055 0.000 0.971 98 D HN 0.311 nan 8.370 nan 0.000 0.503 99 G N -0.505 108.284 108.800 -0.018 0.000 2.481 99 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.200 99 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.200 99 G C 0.722 175.483 174.900 -0.232 0.000 1.012 99 G CA -0.203 44.847 45.100 -0.083 0.000 0.676 99 G HN 0.676 nan 8.290 nan 0.000 0.488 100 G N 0.105 108.646 108.800 -0.432 0.000 2.380 100 G HA2 0.542 4.501 3.960 -0.001 0.000 0.242 100 G HA3 0.542 4.501 3.960 -0.001 0.000 0.242 100 G C -0.348 174.116 174.900 -0.725 0.000 1.298 100 G CA 0.650 44.987 45.100 -1.272 0.000 0.878 100 G HN 1.086 nan 8.290 nan 0.000 0.542 101 V N 4.388 123.893 119.914 -0.683 0.000 2.483 101 V HA 0.338 4.458 4.120 -0.001 0.000 0.297 101 V C -0.449 175.653 176.094 0.014 0.000 1.027 101 V CA -0.930 61.272 62.300 -0.164 0.000 0.855 101 V CB 1.701 33.470 31.823 -0.089 0.000 0.995 101 V HN 0.639 nan 8.190 nan 0.000 0.424 102 L N 4.526 125.882 121.223 0.222 0.000 2.319 102 L HA 0.640 4.979 4.340 -0.001 0.000 0.281 102 L C -0.077 176.895 176.870 0.170 0.000 1.005 102 L CA 0.372 55.381 54.840 0.281 0.000 0.828 102 L CB 1.691 44.019 42.059 0.447 0.000 1.227 102 L HN 0.682 nan 8.230 nan 0.000 0.415 103 S N 3.634 119.400 115.700 0.110 0.000 2.525 103 S HA 0.896 5.365 4.470 -0.001 0.000 0.290 103 S C -0.180 174.456 174.600 0.060 0.000 1.152 103 S CA -0.501 57.742 58.200 0.071 0.000 1.072 103 S CB 1.771 64.990 63.200 0.031 0.000 1.027 103 S HN 0.807 nan 8.310 nan 0.000 0.500 104 A N 1.758 124.615 122.820 0.061 0.000 2.549 104 A HA 0.813 5.133 4.320 -0.001 0.000 0.297 104 A C -0.537 176.969 177.584 -0.130 0.000 1.061 104 A CA -0.671 51.367 52.037 0.003 0.000 0.690 104 A CB 1.977 21.063 19.000 0.143 0.000 1.287 104 A HN 0.612 nan 8.150 nan 0.000 0.402 105 T N 0.633 115.003 114.554 -0.307 0.000 2.900 105 T HA 0.674 5.023 4.350 -0.001 0.000 0.295 105 T C -1.476 172.818 174.700 -0.678 0.000 1.044 105 T CA -0.362 61.469 62.100 -0.448 0.000 0.995 105 T CB 1.501 70.216 68.868 -0.254 0.000 1.072 105 T HN 0.807 nan 8.240 nan 0.000 0.473 106 Q N 2.529 121.799 119.800 -0.884 0.000 2.340 106 Q HA 0.358 4.697 4.340 -0.001 0.000 0.276 106 Q C -1.800 173.842 176.000 -0.596 0.000 1.048 106 Q CA -0.534 54.733 55.803 -0.893 0.000 0.832 106 Q CB 2.486 30.257 28.738 -1.612 0.000 1.373 106 Q HN 0.856 nan 8.270 nan 0.000 0.409 107 E N 1.319 121.287 120.200 -0.387 0.000 2.176 107 E HA 0.510 4.859 4.350 -0.001 0.000 0.267 107 E C -1.385 175.047 176.600 -0.279 0.000 0.893 107 E CA -0.315 55.914 56.400 -0.284 0.000 0.761 107 E CB 1.629 31.215 29.700 -0.190 0.000 1.133 107 E HN 0.461 nan 8.360 nan 0.000 0.409 108 T N 2.584 116.904 114.554 -0.389 0.000 2.792 108 T HA 0.462 4.812 4.350 -0.001 0.000 0.280 108 T C -0.789 173.725 174.700 -0.310 0.000 0.990 108 T CA -0.659 61.188 62.100 -0.422 0.000 0.960 108 T CB 1.192 69.558 68.868 -0.836 0.000 0.939 108 T HN 0.492 nan 8.240 nan 0.000 0.439 109 S N 2.691 118.297 115.700 -0.156 0.000 2.661 109 S HA 0.839 5.308 4.470 -0.001 0.000 0.285 109 S C -1.479 173.099 174.600 -0.035 0.000 1.138 109 S CA -1.011 57.142 58.200 -0.080 0.000 0.855 109 S CB 1.644 64.810 63.200 -0.058 0.000 1.136 109 S HN 0.476 nan 8.310 nan 0.000 0.484 110 L N 1.053 122.269 121.223 -0.011 0.000 2.356 110 L HA 0.573 4.912 4.340 -0.001 0.000 0.277 110 L C -1.117 175.760 176.870 0.011 0.000 0.996 110 L CA -0.119 54.725 54.840 0.006 0.000 0.822 110 L CB 1.530 43.596 42.059 0.012 0.000 1.256 110 L HN 0.854 nan 8.230 nan 0.000 0.413 111 Q N 4.443 124.253 119.800 0.017 0.000 2.337 111 Q HA 0.566 4.905 4.340 -0.001 0.000 0.264 111 Q C 0.389 176.405 176.000 0.026 0.000 1.007 111 Q CA -0.085 55.729 55.803 0.019 0.000 0.727 111 Q CB 1.894 30.641 28.738 0.015 0.000 1.256 111 Q HN 1.027 nan 8.270 nan 0.000 0.467 112 G N 3.483 112.299 108.800 0.027 0.000 2.543 112 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.286 112 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.286 112 G C 0.260 175.183 174.900 0.040 0.000 1.153 112 G CA 0.480 45.599 45.100 0.032 0.000 0.968 112 G HN 0.802 nan 8.290 nan 0.000 0.544 113 D N 0.223 120.651 120.400 0.047 0.000 2.363 113 D HA 0.163 4.803 4.640 -0.001 0.000 0.214 113 D C 0.656 176.996 176.300 0.067 0.000 1.093 113 D CA 0.579 54.614 54.000 0.058 0.000 0.837 113 D CB -0.235 40.605 40.800 0.067 0.000 0.948 113 D HN 0.560 nan 8.370 nan 0.000 0.507 114 C N 1.834 121.169 119.300 0.058 0.000 2.303 114 C HA 0.475 4.935 4.460 -0.001 0.000 0.341 114 C C 0.472 175.498 174.990 0.060 0.000 1.244 114 C CA -0.775 58.282 59.018 0.065 0.000 1.765 114 C CB -1.174 26.598 27.740 0.053 0.000 2.379 114 C HN 0.213 nan 8.230 nan 0.000 0.530 115 I N 8.020 128.640 120.570 0.083 0.000 2.322 115 I HA 0.218 4.387 4.170 -0.001 0.000 0.292 115 I C 0.389 176.548 176.117 0.071 0.000 1.060 115 I CA 0.085 61.427 61.300 0.070 0.000 1.309 115 I CB 0.404 38.462 38.000 0.097 0.000 1.415 115 I HN 0.630 nan 8.210 nan 0.000 0.492 116 I N 6.003 126.592 120.570 0.032 0.000 2.353 116 I HA 0.489 4.659 4.170 -0.001 0.000 0.293 116 I C -0.663 175.454 176.117 0.000 0.000 0.992 116 I CA 0.168 61.483 61.300 0.025 0.000 1.268 116 I CB 1.123 39.130 38.000 0.012 0.000 1.387 116 I HN 0.450 nan 8.210 nan 0.000 0.478 117 C N 5.505 124.819 119.300 0.023 0.000 2.369 117 C HA 0.581 5.040 4.460 -0.001 0.000 0.322 117 C C -0.199 174.781 174.990 -0.017 0.000 1.258 117 C CA -0.826 58.193 59.018 0.001 0.000 1.487 117 C CB 0.873 28.660 27.740 0.079 0.000 2.165 117 C HN 0.760 nan 8.230 nan 0.000 0.483 118 K N 2.457 122.806 120.400 -0.084 0.000 2.449 118 K HA 0.639 4.958 4.320 -0.001 0.000 0.257 118 K C -1.013 175.486 176.600 -0.168 0.000 0.989 118 K CA -0.240 55.989 56.287 -0.097 0.000 0.916 118 K CB 1.521 33.962 32.500 -0.098 0.000 1.136 118 K HN 0.520 nan 8.250 nan 0.000 0.439 119 V N 2.675 122.500 119.914 -0.150 0.000 2.483 119 V HA 0.445 4.564 4.120 -0.001 0.000 0.295 119 V C -0.128 175.846 176.094 -0.201 0.000 1.035 119 V CA -0.929 61.238 62.300 -0.222 0.000 0.896 119 V CB 1.574 33.286 31.823 -0.185 0.000 0.986 119 V HN 0.537 nan 8.190 nan 0.000 0.447 120 K N 2.777 123.038 120.400 -0.231 0.000 2.397 120 K HA 0.714 5.033 4.320 -0.001 0.000 0.253 120 K C -1.745 174.759 176.600 -0.159 0.000 0.932 120 K CA -0.445 55.728 56.287 -0.189 0.000 0.795 120 K CB 2.170 34.568 32.500 -0.170 0.000 1.159 120 K HN 0.517 nan 8.250 nan 0.000 0.424 121 V N 5.232 125.066 119.914 -0.134 0.000 2.604 121 V HA 0.552 4.672 4.120 -0.001 0.000 0.305 121 V C -0.571 175.499 176.094 -0.040 0.000 1.043 121 V CA -0.940 61.329 62.300 -0.051 0.000 0.888 121 V CB 2.005 33.848 31.823 0.034 0.000 0.995 121 V HN 0.680 nan 8.190 nan 0.000 0.429 122 L N 3.864 125.088 121.223 0.001 0.000 2.504 122 L HA 0.789 5.128 4.340 -0.001 0.000 0.265 122 L C 0.037 176.935 176.870 0.045 0.000 0.975 122 L CA -0.117 54.726 54.840 0.005 0.000 0.864 122 L CB 1.423 43.471 42.059 -0.018 0.000 1.212 122 L HN 0.802 nan 8.230 nan 0.000 0.416 123 G N 1.510 110.344 108.800 0.056 0.000 2.415 123 G HA2 0.679 4.639 3.960 -0.001 0.000 0.327 123 G HA3 0.679 4.639 3.960 -0.001 0.000 0.327 123 G C -0.596 174.385 174.900 0.135 0.000 1.182 123 G CA -0.154 45.050 45.100 0.172 0.000 0.924 123 G HN 0.477 nan 8.290 nan 0.000 0.470 124 T N -1.131 113.499 114.554 0.127 0.000 2.841 124 T HA 0.488 4.838 4.350 -0.001 0.000 0.296 124 T C 0.358 175.007 174.700 -0.085 0.000 1.166 124 T CA -0.630 61.470 62.100 -0.000 0.000 1.007 124 T CB 1.549 70.371 68.868 -0.078 0.000 1.253 124 T HN 0.554 nan 8.240 nan 0.000 0.511 125 N N -1.319 117.330 118.700 -0.085 0.000 2.753 125 N HA -0.144 4.595 4.740 -0.001 0.000 0.251 125 N C -0.960 174.461 175.510 -0.149 0.000 1.097 125 N CA 0.726 53.710 53.050 -0.110 0.000 0.786 125 N CB -1.920 36.487 38.487 -0.133 0.000 1.137 125 N HN 0.610 nan 8.380 nan 0.000 0.566 126 F N 1.627 121.525 119.950 -0.088 0.000 2.504 126 F HA 0.197 4.724 4.527 -0.001 0.000 0.369 126 F C -1.278 174.491 175.800 -0.051 0.000 1.082 126 F CA -1.644 56.299 58.000 -0.095 0.000 1.216 126 F CB 0.244 39.152 39.000 -0.153 0.000 1.108 126 F HN -0.099 nan 8.300 nan 0.000 0.554 127 P HA -0.030 nan 4.420 nan 0.000 0.264 127 P C 0.069 177.419 177.300 0.083 0.000 1.193 127 P CA 0.161 63.305 63.100 0.073 0.000 0.763 127 P CB 0.929 32.659 31.700 0.050 0.000 0.810 128 A N 4.346 127.210 122.820 0.073 0.000 1.978 128 A HA -0.207 4.112 4.320 -0.001 0.000 0.220 128 A C 1.466 179.075 177.584 0.042 0.000 1.170 128 A CA 1.792 53.869 52.037 0.067 0.000 0.636 128 A CB -1.077 17.963 19.000 0.067 0.000 0.810 128 A HN 0.676 nan 8.150 nan 0.000 0.448 129 N N -0.832 117.888 118.700 0.034 0.000 2.214 129 N HA 0.301 5.041 4.740 -0.001 0.000 0.214 129 N C 0.705 176.226 175.510 0.018 0.000 1.132 129 N CA 0.183 53.245 53.050 0.021 0.000 0.856 129 N CB 0.603 39.100 38.487 0.017 0.000 1.020 129 N HN 0.423 nan 8.380 nan 0.000 0.509 130 G N 1.373 110.190 108.800 0.028 0.000 2.616 130 G HA2 0.126 4.085 3.960 -0.001 0.000 0.268 130 G HA3 0.126 4.085 3.960 -0.001 0.000 0.268 130 G C -1.271 173.635 174.900 0.011 0.000 1.213 130 G CA -0.952 44.164 45.100 0.027 0.000 0.926 130 G HN -0.083 nan 8.290 nan 0.000 0.523 131 P HA -0.096 nan 4.420 nan 0.000 0.218 131 P C 1.939 179.218 177.300 -0.035 0.000 1.149 131 P CA 0.591 63.681 63.100 -0.018 0.000 0.817 131 P CB 0.129 31.817 31.700 -0.021 0.000 0.785 132 V N 0.079 119.968 119.914 -0.041 0.000 2.270 132 V HA -0.191 3.928 4.120 -0.001 0.000 0.245 132 V C 2.593 178.635 176.094 -0.086 0.000 1.043 132 V CA 1.763 64.002 62.300 -0.102 0.000 1.014 132 V CB -1.056 30.642 31.823 -0.209 0.000 0.645 132 V HN 0.032 nan 8.190 nan 0.000 0.447 133 M N -0.701 118.868 119.600 -0.052 0.000 2.492 133 M HA 0.014 4.493 4.480 -0.001 0.000 0.262 133 M C 1.722 177.998 176.300 -0.040 0.000 1.090 133 M CA 1.103 56.385 55.300 -0.031 0.000 1.110 133 M CB -0.753 31.854 32.600 0.012 0.000 1.407 133 M HN 0.339 nan 8.290 nan 0.000 0.470 134 Q N 0.506 120.283 119.800 -0.039 0.000 2.282 134 Q HA 0.131 4.471 4.340 -0.001 0.000 0.206 134 Q C -0.154 175.811 176.000 -0.059 0.000 0.878 134 Q CA 0.006 55.781 55.803 -0.046 0.000 0.944 134 Q CB 0.370 29.092 28.738 -0.026 0.000 1.100 134 Q HN 0.426 nan 8.270 nan 0.000 0.509 135 K N 1.147 121.508 120.400 -0.066 0.000 3.451 135 K HA -0.162 4.158 4.320 -0.001 0.000 0.273 135 K C -0.028 176.559 176.600 -0.021 0.000 0.944 135 K CA 0.384 56.637 56.287 -0.056 0.000 0.734 135 K CB -0.684 31.751 32.500 -0.108 0.000 1.437 135 K HN 0.053 nan 8.250 nan 0.000 0.454 136 K N 0.783 121.167 120.400 -0.027 0.000 2.593 136 K HA 0.046 4.365 4.320 -0.001 0.000 0.208 136 K C 0.507 177.082 176.600 -0.042 0.000 1.051 136 K CA 0.188 56.460 56.287 -0.025 0.000 1.111 136 K CB 0.929 33.413 32.500 -0.027 0.000 0.849 136 K HN 0.528 nan 8.250 nan 0.000 0.479 137 T N -2.806 111.722 114.554 -0.043 0.000 2.925 137 T HA 0.312 4.661 4.350 -0.001 0.000 0.285 137 T C 0.566 175.229 174.700 -0.062 0.000 1.021 137 T CA -0.645 61.405 62.100 -0.082 0.000 1.042 137 T CB 1.601 70.398 68.868 -0.118 0.000 1.037 137 T HN 0.120 nan 8.240 nan 0.000 0.481 138 C N 2.111 121.352 119.300 -0.097 0.000 2.778 138 C HA 0.815 5.274 4.460 -0.001 0.000 0.252 138 C C 1.319 176.277 174.990 -0.053 0.000 1.693 138 C CA -0.151 58.830 59.018 -0.061 0.000 1.724 138 C CB -1.406 26.295 27.740 -0.065 0.000 3.153 138 C HN 1.529 nan 8.230 nan 0.000 0.493 139 G N 0.501 109.255 108.800 -0.076 0.000 2.746 139 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.685 139 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.685 139 G C -0.843 174.005 174.900 -0.086 0.000 1.350 139 G CA -0.826 44.263 45.100 -0.018 0.000 0.837 139 G HN 0.422 nan 8.290 nan 0.000 0.564 140 W N 0.768 122.117 121.300 0.083 0.000 2.381 140 W HA 0.589 5.249 4.660 -0.001 0.000 0.329 140 W C 0.923 177.509 176.519 0.112 0.000 1.157 140 W CA -0.550 56.858 57.345 0.105 0.000 1.240 140 W CB 0.786 30.293 29.460 0.078 0.000 1.199 140 W HN 0.540 nan 8.180 nan 0.000 0.579 141 E N 3.099 123.531 120.200 0.387 0.000 2.392 141 E HA 0.115 4.465 4.350 -0.001 0.000 0.256 141 E C -1.835 174.919 176.600 0.257 0.000 1.145 141 E CA -1.313 55.253 56.400 0.276 0.000 0.929 141 E CB -0.279 29.563 29.700 0.237 0.000 0.998 141 E HN 0.077 nan 8.360 nan 0.000 0.442 142 P HA 0.004 nan 4.420 nan 0.000 0.270 142 P C -0.523 176.862 177.300 0.142 0.000 1.223 142 P CA -0.003 63.187 63.100 0.150 0.000 0.785 142 P CB 0.726 32.495 31.700 0.114 0.000 0.923 143 S N -0.307 115.471 115.700 0.129 0.000 2.671 143 S HA 0.647 5.117 4.470 -0.001 0.000 0.277 143 S C -0.939 173.727 174.600 0.110 0.000 1.165 143 S CA -0.646 57.619 58.200 0.108 0.000 0.822 143 S CB 1.302 64.556 63.200 0.090 0.000 1.150 143 S HN 0.337 nan 8.310 nan 0.000 0.479 144 T N 1.294 115.902 114.554 0.089 0.000 2.812 144 T HA 0.560 4.909 4.350 -0.001 0.000 0.282 144 T C -1.000 173.724 174.700 0.040 0.000 0.990 144 T CA -0.434 61.704 62.100 0.064 0.000 0.960 144 T CB 1.395 70.309 68.868 0.077 0.000 0.948 144 T HN 0.698 nan 8.240 nan 0.000 0.438 145 E N 1.695 121.906 120.200 0.018 0.000 2.191 145 E HA 0.456 4.805 4.350 -0.001 0.000 0.274 145 E C -0.720 175.868 176.600 -0.019 0.000 0.948 145 E CA -0.633 55.756 56.400 -0.019 0.000 0.802 145 E CB 0.950 30.604 29.700 -0.078 0.000 1.137 145 E HN 0.451 nan 8.360 nan 0.000 0.397 146 T N 2.749 117.273 114.554 -0.051 0.000 2.744 146 T HA 0.261 4.610 4.350 -0.001 0.000 0.291 146 T C -0.537 173.953 174.700 -0.351 0.000 0.957 146 T CA -0.570 61.427 62.100 -0.173 0.000 1.002 146 T CB 0.808 69.640 68.868 -0.059 0.000 0.919 146 T HN 0.168 nan 8.240 nan 0.000 0.468 147 V N 6.052 125.614 119.914 -0.587 0.000 2.348 147 V HA 0.409 4.528 4.120 -0.001 0.000 0.270 147 V C 0.047 175.856 176.094 -0.475 0.000 1.037 147 V CA -0.581 61.345 62.300 -0.624 0.000 0.872 147 V CB 0.269 31.481 31.823 -1.019 0.000 1.002 147 V HN 0.769 nan 8.190 nan 0.000 0.464 148 I N 7.720 128.100 120.570 -0.316 0.000 2.406 148 I HA 0.421 4.590 4.170 -0.001 0.000 0.290 148 I C -2.355 173.648 176.117 -0.190 0.000 0.999 148 I CA -2.238 58.933 61.300 -0.215 0.000 1.124 148 I CB 2.558 40.465 38.000 -0.154 0.000 1.289 148 I HN 0.392 nan 8.210 nan 0.000 0.441 149 P HA 0.212 nan 4.420 nan 0.000 0.276 149 P C -0.947 176.297 177.300 -0.093 0.000 1.235 149 P CA -0.324 62.699 63.100 -0.128 0.000 0.772 149 P CB 1.053 32.707 31.700 -0.076 0.000 0.871 150 R N 2.759 123.204 120.500 -0.091 0.000 2.535 150 R HA 0.194 4.534 4.340 -0.001 0.000 0.274 150 R C -0.981 175.295 176.300 -0.039 0.000 1.090 150 R CA -0.379 55.688 56.100 -0.056 0.000 0.930 150 R CB 0.850 31.119 30.300 -0.053 0.000 1.223 150 R HN 0.331 nan 8.270 nan 0.000 0.441 151 D N 3.366 123.754 120.400 -0.020 0.000 2.689 151 D HA -0.179 4.461 4.640 -0.001 0.000 0.237 151 D C 0.715 177.021 176.300 0.009 0.000 1.148 151 D CA 2.059 56.057 54.000 -0.004 0.000 0.656 151 D CB -0.993 39.806 40.800 -0.002 0.000 1.050 151 D HN 1.082 nan 8.370 nan 0.000 0.426 152 G N -1.622 107.185 108.800 0.011 0.000 2.175 152 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.265 152 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.265 152 G C 0.690 175.632 174.900 0.070 0.000 0.979 152 G CA 0.822 45.947 45.100 0.041 0.000 0.663 152 G HN 1.040 nan 8.290 nan 0.000 0.533 153 G N -1.682 107.116 108.800 -0.004 0.000 3.166 153 G HA2 0.773 4.732 3.960 -0.001 0.000 0.267 153 G HA3 0.773 4.732 3.960 -0.001 0.000 0.267 153 G C -1.587 173.138 174.900 -0.292 0.000 1.256 153 G CA -0.730 44.317 45.100 -0.089 0.000 0.859 153 G HN 0.664 nan 8.290 nan 0.000 0.590 154 L N -0.157 120.854 121.223 -0.353 0.000 2.370 154 L HA 0.653 4.993 4.340 -0.001 0.000 0.266 154 L C -0.714 176.113 176.870 -0.072 0.000 1.002 154 L CA -0.686 53.952 54.840 -0.337 0.000 0.818 154 L CB 2.040 43.694 42.059 -0.676 0.000 1.325 154 L HN 0.428 nan 8.230 nan 0.000 0.418 155 L N 3.657 124.825 121.223 -0.092 0.000 2.343 155 L HA 0.563 4.903 4.340 -0.001 0.000 0.278 155 L C -1.620 175.209 176.870 -0.068 0.000 0.996 155 L CA -0.705 54.114 54.840 -0.035 0.000 0.831 155 L CB 1.552 43.577 42.059 -0.057 0.000 1.232 155 L HN 0.449 nan 8.230 nan 0.000 0.413 156 L N 5.466 126.689 121.223 -0.000 0.000 2.313 156 L HA 0.546 4.886 4.340 -0.001 0.000 0.283 156 L C -0.276 176.553 176.870 -0.067 0.000 1.013 156 L CA -0.066 54.737 54.840 -0.062 0.000 0.816 156 L CB 1.773 43.832 42.059 -0.000 0.000 1.236 156 L HN 0.507 nan 8.230 nan 0.000 0.419 157 R N 1.623 122.070 120.500 -0.088 0.000 2.621 157 R HA 0.679 5.019 4.340 -0.001 0.000 0.292 157 R C -1.460 174.815 176.300 -0.043 0.000 0.969 157 R CA -0.854 55.208 56.100 -0.063 0.000 0.887 157 R CB 2.211 32.475 30.300 -0.060 0.000 1.180 157 R HN 0.465 nan 8.270 nan 0.000 0.450 158 D N -0.145 120.240 120.400 -0.025 0.000 2.602 158 D HA 0.181 4.821 4.640 -0.001 0.000 0.236 158 D C -1.286 175.052 176.300 0.063 0.000 1.209 158 D CA -0.224 53.769 54.000 -0.012 0.000 0.831 158 D CB 2.630 43.369 40.800 -0.103 0.000 1.478 158 D HN 0.360 nan 8.370 nan 0.000 0.438 159 T N 2.096 116.694 114.554 0.073 0.000 3.401 159 T HA 0.450 4.799 4.350 -0.001 0.000 0.341 159 T C -2.623 172.088 174.700 0.018 0.000 1.674 159 T CA -1.311 60.832 62.100 0.072 0.000 1.600 159 T CB 0.309 69.273 68.868 0.160 0.000 0.974 159 T HN 0.167 nan 8.240 nan 0.000 0.672 160 P HA 0.490 nan 4.420 nan 0.000 0.274 160 P C -0.939 176.560 177.300 0.333 0.000 1.231 160 P CA -0.403 62.786 63.100 0.149 0.000 0.790 160 P CB 0.953 32.649 31.700 -0.007 0.000 0.951 161 A N 2.970 126.025 122.820 0.392 0.000 2.303 161 A HA 0.514 4.834 4.320 -0.001 0.000 0.320 161 A C -0.859 176.930 177.584 0.342 0.000 1.192 161 A CA -0.684 51.531 52.037 0.298 0.000 0.821 161 A CB 0.454 19.508 19.000 0.089 0.000 1.188 161 A HN 0.530 nan 8.150 nan 0.000 0.492 162 L N 3.703 124.927 121.223 0.003 0.000 2.272 162 L HA 0.534 4.873 4.340 -0.001 0.000 0.289 162 L C -0.002 176.758 176.870 -0.184 0.000 1.032 162 L CA -0.256 54.303 54.840 -0.469 0.000 0.810 162 L CB 0.720 42.139 42.059 -1.067 0.000 1.205 162 L HN 0.770 nan 8.230 nan 0.000 0.422 163 M N 5.702 125.196 119.600 -0.176 0.000 2.239 163 M HA 0.254 4.734 4.480 -0.001 0.000 0.348 163 M C -0.588 175.576 176.300 -0.227 0.000 1.239 163 M CA 0.448 55.599 55.300 -0.247 0.000 1.114 163 M CB 0.479 32.980 32.600 -0.166 0.000 1.641 163 M HN 0.502 nan 8.290 nan 0.000 0.453 164 L N 1.254 122.335 121.223 -0.236 0.000 2.313 164 L HA 0.520 4.860 4.340 -0.001 0.000 0.268 164 L C 1.130 177.930 176.870 -0.118 0.000 1.010 164 L CA -0.658 54.093 54.840 -0.148 0.000 0.814 164 L CB 1.508 43.498 42.059 -0.115 0.000 1.304 164 L HN 0.859 nan 8.230 nan 0.000 0.441 165 A N 0.402 123.176 122.820 -0.077 0.000 2.019 165 A HA -0.176 4.144 4.320 -0.001 0.000 0.219 165 A C 1.490 179.043 177.584 -0.051 0.000 1.164 165 A CA 1.667 53.671 52.037 -0.055 0.000 0.644 165 A CB -0.610 18.369 19.000 -0.034 0.000 0.805 165 A HN 0.927 nan 8.150 nan 0.000 0.449 166 D N -2.446 117.921 120.400 -0.054 0.000 2.355 166 D HA 0.259 4.898 4.640 -0.001 0.000 0.218 166 D C 1.210 177.478 176.300 -0.052 0.000 1.004 166 D CA 1.062 55.036 54.000 -0.043 0.000 0.880 166 D CB -0.434 40.347 40.800 -0.032 0.000 0.911 166 D HN 0.758 nan 8.370 nan 0.000 0.528 167 G N -1.147 107.603 108.800 -0.084 0.000 2.179 167 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.220 167 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.220 167 G C 0.630 175.449 174.900 -0.135 0.000 0.990 167 G CA 0.064 45.106 45.100 -0.096 0.000 0.646 167 G HN 0.797 nan 8.290 nan 0.000 0.517 168 G N -1.019 107.698 108.800 -0.137 0.000 2.641 168 G HA2 0.649 4.608 3.960 -0.001 0.000 0.239 168 G HA3 0.649 4.608 3.960 -0.001 0.000 0.239 168 G C -0.642 174.069 174.900 -0.314 0.000 1.402 168 G CA -0.459 44.574 45.100 -0.113 0.000 1.046 168 G HN 0.507 nan 8.290 nan 0.000 0.565 169 H N -2.160 116.902 119.070 -0.013 0.000 2.851 169 H HA 0.561 5.116 4.556 -0.001 0.000 0.372 169 H C -1.208 174.109 175.328 -0.018 0.000 1.158 169 H CA -0.531 55.504 56.048 -0.021 0.000 1.159 169 H CB 2.389 32.148 29.762 -0.006 0.000 1.757 169 H HN 0.389 nan 8.280 nan 0.000 0.546 170 L N 2.333 123.610 121.223 0.089 0.000 2.325 170 L HA 0.530 4.869 4.340 -0.001 0.000 0.281 170 L C -0.494 176.431 176.870 0.091 0.000 1.004 170 L CA -0.318 54.571 54.840 0.082 0.000 0.823 170 L CB 1.153 43.260 42.059 0.080 0.000 1.236 170 L HN 0.759 nan 8.230 nan 0.000 0.415 171 S N 3.787 119.517 115.700 0.050 0.000 2.565 171 S HA 0.814 5.283 4.470 -0.001 0.000 0.290 171 S C -0.178 174.336 174.600 -0.142 0.000 1.150 171 S CA -0.563 57.619 58.200 -0.030 0.000 1.058 171 S CB 1.321 64.445 63.200 -0.127 0.000 1.032 171 S HN 0.955 nan 8.310 nan 0.000 0.510 172 C N 1.202 120.358 119.300 -0.239 0.000 2.994 172 C HA 0.841 5.300 4.460 -0.001 0.000 0.304 172 C C -1.019 173.722 174.990 -0.414 0.000 1.273 172 C CA -1.381 57.373 59.018 -0.440 0.000 1.537 172 C CB -0.166 27.061 27.740 -0.854 0.000 2.001 172 C HN 0.827 nan 8.230 nan 0.000 0.471 173 F N 2.247 122.111 119.950 -0.143 0.000 2.420 173 F HA 0.644 5.170 4.527 -0.001 0.000 0.342 173 F C 0.672 176.383 175.800 -0.148 0.000 1.113 173 F CA -0.555 57.377 58.000 -0.114 0.000 1.059 173 F CB 1.450 40.407 39.000 -0.072 0.000 1.128 173 F HN 0.380 nan 8.300 nan 0.000 0.475 174 M N 3.504 123.131 119.600 0.046 0.000 2.311 174 M HA 0.358 4.838 4.480 -0.001 0.000 0.325 174 M C -1.019 175.253 176.300 -0.047 0.000 1.061 174 M CA -0.434 54.822 55.300 -0.073 0.000 0.957 174 M CB 2.119 34.582 32.600 -0.229 0.000 1.646 174 M HN 0.557 nan 8.290 nan 0.000 0.434 175 E N 2.278 122.452 120.200 -0.044 0.000 2.220 175 E HA 0.377 4.726 4.350 -0.001 0.000 0.256 175 E C -1.236 175.342 176.600 -0.036 0.000 0.881 175 E CA -0.408 55.967 56.400 -0.041 0.000 0.766 175 E CB 2.252 31.932 29.700 -0.034 0.000 1.187 175 E HN 0.506 nan 8.360 nan 0.000 0.419 176 T N 1.751 116.280 114.554 -0.041 0.000 2.792 176 T HA 0.345 4.694 4.350 -0.001 0.000 0.280 176 T C 0.059 174.747 174.700 -0.020 0.000 0.990 176 T CA -0.813 61.253 62.100 -0.057 0.000 0.960 176 T CB 1.311 70.096 68.868 -0.137 0.000 0.939 176 T HN 0.447 nan 8.240 nan 0.000 0.439 177 T N 0.744 115.268 114.554 -0.050 0.000 2.902 177 T HA 0.710 5.059 4.350 -0.001 0.000 0.283 177 T C -1.104 173.548 174.700 -0.081 0.000 1.009 177 T CA -0.685 61.417 62.100 0.003 0.000 1.051 177 T CB 0.691 69.570 68.868 0.018 0.000 0.999 177 T HN 0.467 nan 8.240 nan 0.000 0.474 178 Y N 0.377 120.722 120.300 0.075 0.000 2.442 178 Y HA 0.624 5.173 4.550 -0.001 0.000 0.344 178 Y C 0.179 176.178 175.900 0.166 0.000 0.976 178 Y CA -1.011 57.193 58.100 0.174 0.000 1.040 178 Y CB 2.399 40.864 38.460 0.010 0.000 1.228 178 Y HN 0.714 nan 8.280 nan 0.000 0.451 179 K N 2.133 122.807 120.400 0.458 0.000 2.507 179 K HA 0.568 4.887 4.320 -0.001 0.000 0.251 179 K C -1.194 175.674 176.600 0.447 0.000 0.943 179 K CA -0.414 56.096 56.287 0.371 0.000 0.794 179 K CB 1.843 34.467 32.500 0.207 0.000 1.188 179 K HN 0.668 nan 8.250 nan 0.000 0.428 180 S N 2.793 118.730 115.700 0.395 0.000 2.578 180 S HA 0.277 4.746 4.470 -0.001 0.000 0.283 180 S C 0.725 175.406 174.600 0.134 0.000 1.195 180 S CA -0.459 57.875 58.200 0.223 0.000 1.050 180 S CB 1.267 64.448 63.200 -0.032 0.000 1.012 180 S HN 0.719 nan 8.310 nan 0.000 0.511 181 K N 1.460 121.919 120.400 0.099 0.000 2.103 181 K HA 0.091 4.410 4.320 -0.001 0.000 0.204 181 K C 0.207 176.826 176.600 0.033 0.000 1.052 181 K CA 0.842 57.164 56.287 0.059 0.000 0.945 181 K CB 0.065 32.592 32.500 0.046 0.000 0.722 181 K HN 0.409 nan 8.250 nan 0.000 0.443 182 K N 1.404 121.811 120.400 0.012 0.000 2.156 182 K HA 0.178 4.498 4.320 -0.001 0.000 0.250 182 K C -0.530 176.060 176.600 -0.017 0.000 0.955 182 K CA -0.406 55.878 56.287 -0.005 0.000 0.855 182 K CB 1.565 34.054 32.500 -0.018 0.000 1.101 182 K HN 0.018 nan 8.250 nan 0.000 0.434 183 E N 1.564 121.759 120.200 -0.008 0.000 2.344 183 E HA 0.144 4.494 4.350 -0.001 0.000 0.270 183 E C -0.899 175.682 176.600 -0.032 0.000 1.021 183 E CA -0.165 56.233 56.400 -0.004 0.000 0.887 183 E CB 0.837 30.541 29.700 0.006 0.000 0.997 183 E HN 0.133 nan 8.360 nan 0.000 0.429 184 V N 4.572 124.464 119.914 -0.036 0.000 2.864 184 V HA 0.203 4.322 4.120 -0.001 0.000 0.314 184 V C -0.018 176.065 176.094 -0.019 0.000 1.073 184 V CA -0.925 61.328 62.300 -0.079 0.000 0.956 184 V CB 2.115 33.788 31.823 -0.251 0.000 1.023 184 V HN 0.565 nan 8.190 nan 0.000 0.435 185 K N 2.897 123.279 120.400 -0.029 0.000 2.378 185 K HA 0.248 4.568 4.320 -0.001 0.000 0.288 185 K C -1.002 175.605 176.600 0.012 0.000 1.057 185 K CA -0.354 55.929 56.287 -0.006 0.000 0.971 185 K CB 0.389 32.881 32.500 -0.014 0.000 0.975 185 K HN 0.354 nan 8.250 nan 0.000 0.475 186 L N 7.633 128.873 121.223 0.029 0.000 2.380 186 L HA 0.263 4.602 4.340 -0.001 0.000 0.273 186 L C -1.663 175.214 176.870 0.013 0.000 1.138 186 L CA -1.394 53.464 54.840 0.030 0.000 0.832 186 L CB 0.510 42.576 42.059 0.013 0.000 1.124 186 L HN 0.582 nan 8.230 nan 0.000 0.454 187 P HA 0.224 nan 4.420 nan 0.000 0.277 187 P C -0.622 176.719 177.300 0.070 0.000 1.271 187 P CA -0.642 62.482 63.100 0.040 0.000 0.795 187 P CB 0.887 32.633 31.700 0.077 0.000 1.101 188 E N -0.532 119.740 120.200 0.119 0.000 2.351 188 E HA 0.297 4.646 4.350 -0.001 0.000 0.255 188 E C -0.276 176.441 176.600 0.195 0.000 1.188 188 E CA -0.719 55.765 56.400 0.140 0.000 0.940 188 E CB 0.123 29.927 29.700 0.173 0.000 1.094 188 E HN 0.335 nan 8.360 nan 0.000 0.474 189 L N 2.949 124.231 121.223 0.100 0.000 2.499 189 L HA 0.156 4.496 4.340 -0.001 0.000 0.273 189 L C -0.381 176.497 176.870 0.013 0.000 1.195 189 L CA 0.538 55.359 54.840 -0.033 0.000 0.882 189 L CB -0.188 41.822 42.059 -0.082 0.000 1.133 189 L HN 0.741 nan 8.230 nan 0.000 0.483 190 H N 1.858 120.700 119.070 -0.379 0.000 3.054 190 H HA 0.629 5.184 4.556 -0.001 0.000 0.271 190 H C -1.690 173.148 175.328 -0.816 0.000 1.551 190 H CA -1.147 54.597 56.048 -0.506 0.000 1.196 190 H CB 0.671 30.222 29.762 -0.351 0.000 1.867 190 H HN 0.300 nan 8.280 nan 0.000 0.637 191 F N -0.674 119.239 119.950 -0.062 0.000 2.577 191 F HA 0.449 4.975 4.527 -0.001 0.000 0.318 191 F C -0.230 175.493 175.800 -0.128 0.000 1.065 191 F CA -0.662 57.212 58.000 -0.210 0.000 0.929 191 F CB 2.135 40.984 39.000 -0.251 0.000 1.237 191 F HN 0.462 nan 8.300 nan 0.000 0.468 192 H N 1.387 120.345 119.070 -0.187 0.000 2.481 192 H HA 0.336 4.892 4.556 -0.001 0.000 0.333 192 H C -0.892 174.255 175.328 -0.301 0.000 1.066 192 H CA -0.900 55.025 56.048 -0.205 0.000 1.209 192 H CB 1.201 30.885 29.762 -0.130 0.000 1.445 192 H HN 0.491 nan 8.280 nan 0.000 0.488 193 H N 4.452 123.587 119.070 0.108 0.000 2.541 193 H HA 0.186 4.741 4.556 -0.001 0.000 0.316 193 H C -0.425 174.923 175.328 0.032 0.000 1.043 193 H CA -0.646 55.438 56.048 0.061 0.000 1.232 193 H CB 1.295 31.077 29.762 0.034 0.000 1.406 193 H HN 0.286 nan 8.280 nan 0.000 0.469 194 L N 2.466 123.771 121.223 0.136 0.000 2.333 194 L HA 0.545 4.885 4.340 -0.001 0.000 0.269 194 L C 0.411 177.340 176.870 0.098 0.000 1.010 194 L CA -0.654 54.238 54.840 0.085 0.000 0.818 194 L CB 1.982 44.079 42.059 0.064 0.000 1.306 194 L HN 0.528 nan 8.230 nan 0.000 0.430 195 R N 2.841 123.391 120.500 0.083 0.000 2.531 195 R HA 0.484 4.824 4.340 -0.001 0.000 0.293 195 R C -1.498 174.860 176.300 0.095 0.000 1.124 195 R CA -0.341 55.821 56.100 0.103 0.000 0.945 195 R CB 1.770 32.135 30.300 0.108 0.000 1.195 195 R HN 0.784 nan 8.270 nan 0.000 0.433 196 M N 4.090 123.754 119.600 0.106 0.000 2.114 196 M HA 0.405 4.885 4.480 -0.001 0.000 0.332 196 M C -1.427 174.960 176.300 0.145 0.000 1.014 196 M CA -0.180 55.174 55.300 0.090 0.000 0.956 196 M CB 1.444 34.062 32.600 0.030 0.000 1.551 196 M HN 0.564 nan 8.290 nan 0.000 0.427 197 E N 4.003 124.293 120.200 0.151 0.000 2.272 197 E HA 0.363 4.712 4.350 -0.001 0.000 0.269 197 E C -1.360 175.320 176.600 0.133 0.000 0.877 197 E CA -0.904 55.587 56.400 0.151 0.000 0.755 197 E CB 2.372 32.154 29.700 0.137 0.000 1.192 197 E HN 0.565 nan 8.360 nan 0.000 0.422 198 K N 3.255 123.725 120.400 0.116 0.000 2.316 198 K HA 0.219 4.538 4.320 -0.001 0.000 0.289 198 K C 0.666 177.280 176.600 0.023 0.000 1.070 198 K CA -0.046 56.284 56.287 0.071 0.000 0.928 198 K CB 0.859 33.400 32.500 0.069 0.000 1.039 198 K HN 0.431 nan 8.250 nan 0.000 0.480 199 L N 1.522 122.747 121.223 0.004 0.000 2.307 199 L HA 0.043 4.383 4.340 -0.001 0.000 0.211 199 L C 0.584 177.422 176.870 -0.055 0.000 1.099 199 L CA 0.593 55.418 54.840 -0.024 0.000 0.816 199 L CB -0.047 41.994 42.059 -0.029 0.000 0.952 199 L HN 0.630 nan 8.230 nan 0.000 0.455 200 N N -0.117 118.538 118.700 -0.076 0.000 2.324 200 N HA 0.458 5.197 4.740 -0.001 0.000 0.285 200 N C -1.443 173.970 175.510 -0.161 0.000 1.076 200 N CA -0.383 52.601 53.050 -0.111 0.000 0.864 200 N CB 3.044 41.468 38.487 -0.106 0.000 1.632 200 N HN -0.111 nan 8.380 nan 0.000 0.478 201 I N 1.660 122.113 120.570 -0.194 0.000 2.410 201 I HA 0.180 4.349 4.170 -0.001 0.000 0.286 201 I C 0.700 176.634 176.117 -0.305 0.000 1.009 201 I CA -0.685 60.450 61.300 -0.275 0.000 1.111 201 I CB 1.685 39.508 38.000 -0.294 0.000 1.262 201 I HN 0.398 nan 8.210 nan 0.000 0.443 202 S N 2.414 117.937 115.700 -0.295 0.000 2.572 202 S HA 0.101 4.571 4.470 -0.001 0.000 0.279 202 S C 0.592 174.954 174.600 -0.396 0.000 1.341 202 S CA -0.434 57.603 58.200 -0.272 0.000 1.043 202 S CB 1.141 64.224 63.200 -0.196 0.000 0.887 202 S HN 0.567 nan 8.310 nan 0.000 0.516 203 D N 1.193 121.394 120.400 -0.332 0.000 2.218 203 D HA -0.073 4.566 4.640 -0.001 0.000 0.204 203 D C 1.211 177.269 176.300 -0.404 0.000 0.976 203 D CA 1.412 55.177 54.000 -0.391 0.000 0.853 203 D CB -0.263 40.398 40.800 -0.231 0.000 0.939 203 D HN 0.878 nan 8.370 nan 0.000 0.481 204 D N -1.723 118.533 120.400 -0.239 0.000 2.328 204 D HA -0.112 4.528 4.640 -0.001 0.000 0.226 204 D C 0.207 176.545 176.300 0.063 0.000 1.066 204 D CA -0.289 53.668 54.000 -0.072 0.000 0.861 204 D CB -0.864 39.921 40.800 -0.025 0.000 0.912 204 D HN 0.296 nan 8.370 nan 0.000 0.521 205 W N -0.103 121.141 121.300 -0.093 0.000 3.834 205 W HA -0.254 4.405 4.660 -0.001 0.000 0.320 205 W C 1.102 177.552 176.519 -0.114 0.000 1.201 205 W CA 0.263 57.538 57.345 -0.117 0.000 0.701 205 W CB -1.497 27.900 29.460 -0.105 0.000 2.264 205 W HN 0.051 nan 8.180 nan 0.000 1.413 206 K N -1.232 119.193 120.400 0.041 0.000 2.335 206 K HA 0.236 4.555 4.320 -0.001 0.000 0.195 206 K C 0.726 177.302 176.600 -0.039 0.000 1.058 206 K CA 0.887 57.187 56.287 0.022 0.000 0.988 206 K CB 0.706 33.218 32.500 0.020 0.000 0.880 206 K HN -0.018 nan 8.250 nan 0.000 0.513 207 T N 0.653 115.141 114.554 -0.110 0.000 2.893 207 T HA 0.429 4.778 4.350 -0.001 0.000 0.293 207 T C -1.569 172.983 174.700 -0.247 0.000 1.027 207 T CA -0.585 61.426 62.100 -0.148 0.000 0.988 207 T CB 2.555 71.359 68.868 -0.107 0.000 1.043 207 T HN -0.121 nan 8.240 nan 0.000 0.461 208 V N 2.747 122.490 119.914 -0.285 0.000 2.752 208 V HA 0.542 4.662 4.120 -0.001 0.000 0.302 208 V C -1.095 174.864 176.094 -0.226 0.000 1.133 208 V CA -0.668 61.427 62.300 -0.341 0.000 0.919 208 V CB 1.814 33.230 31.823 -0.678 0.000 1.026 208 V HN 0.949 nan 8.190 nan 0.000 0.429 209 E N 5.027 125.136 120.200 -0.152 0.000 2.200 209 E HA 0.444 4.793 4.350 -0.001 0.000 0.283 209 E C -0.775 175.799 176.600 -0.043 0.000 1.015 209 E CA -0.416 55.931 56.400 -0.087 0.000 0.819 209 E CB 1.333 30.994 29.700 -0.065 0.000 1.081 209 E HN 0.792 nan 8.360 nan 0.000 0.397 210 Q N 3.670 123.461 119.800 -0.014 0.000 2.330 210 Q HA 0.189 4.528 4.340 -0.001 0.000 0.269 210 Q C -1.530 174.514 176.000 0.072 0.000 1.022 210 Q CA -0.749 55.081 55.803 0.046 0.000 0.796 210 Q CB 1.373 30.148 28.738 0.062 0.000 1.271 210 Q HN 0.619 nan 8.270 nan 0.000 0.450 211 H N 2.803 121.872 119.070 -0.001 0.000 2.621 211 H HA 0.512 5.068 4.556 -0.001 0.000 0.360 211 H C -1.577 173.755 175.328 0.006 0.000 1.163 211 H CA -0.347 55.693 56.048 -0.014 0.000 1.194 211 H CB 2.153 31.905 29.762 -0.016 0.000 1.649 211 H HN 0.828 nan 8.280 nan 0.000 0.532 212 E N 2.506 122.311 120.200 -0.658 0.000 2.321 212 E HA 0.342 4.692 4.350 -0.001 0.000 0.278 212 E C -1.675 174.676 176.600 -0.416 0.000 0.902 212 E CA -0.624 55.571 56.400 -0.341 0.000 0.758 212 E CB 1.743 31.349 29.700 -0.156 0.000 1.213 212 E HN 0.511 nan 8.360 nan 0.000 0.426 213 S N 1.968 117.587 115.700 -0.135 0.000 2.500 213 S HA 0.627 5.097 4.470 -0.001 0.000 0.301 213 S C -1.134 173.460 174.600 -0.010 0.000 1.092 213 S CA -0.664 57.512 58.200 -0.040 0.000 1.030 213 S CB 1.751 64.995 63.200 0.073 0.000 1.031 213 S HN 0.345 nan 8.310 nan 0.000 0.483 214 V N 2.976 122.877 119.914 -0.021 0.000 2.686 214 V HA 0.571 4.690 4.120 -0.001 0.000 0.306 214 V C -0.889 175.162 176.094 -0.071 0.000 1.065 214 V CA -0.678 61.587 62.300 -0.059 0.000 0.894 214 V CB 1.971 33.711 31.823 -0.139 0.000 1.004 214 V HN 0.678 nan 8.190 nan 0.000 0.424 215 V N 3.358 123.240 119.914 -0.054 0.000 2.483 215 V HA 0.803 4.922 4.120 -0.001 0.000 0.297 215 V C 0.284 176.314 176.094 -0.107 0.000 1.027 215 V CA -0.567 61.705 62.300 -0.047 0.000 0.855 215 V CB 1.810 33.667 31.823 0.057 0.000 0.995 215 V HN 1.019 nan 8.190 nan 0.000 0.424 216 A N 3.605 126.248 122.820 -0.295 0.000 2.301 216 A HA 0.911 5.231 4.320 -0.001 0.000 0.312 216 A C -0.007 177.464 177.584 -0.189 0.000 1.182 216 A CA -0.245 51.583 52.037 -0.349 0.000 0.826 216 A CB 1.358 19.686 19.000 -1.120 0.000 1.134 216 A HN 0.966 nan 8.150 nan 0.000 0.501 217 S N 0.875 116.575 115.700 0.000 0.000 2.567 217 S HA 0.574 5.043 4.470 -0.001 0.000 0.270 217 S C -1.145 173.556 174.600 0.167 0.000 1.152 217 S CA -0.597 57.624 58.200 0.036 0.000 0.835 217 S CB 0.374 63.682 63.200 0.180 0.000 1.115 217 S HN 0.549 nan 8.310 nan 0.000 0.459 218 Y N 1.189 121.623 120.300 0.224 0.000 2.260 218 Y HA 0.359 4.909 4.550 -0.001 0.000 0.339 218 Y C 1.419 177.534 175.900 0.359 0.000 1.317 218 Y CA 0.184 58.462 58.100 0.297 0.000 1.514 218 Y CB 0.545 39.095 38.460 0.150 0.000 1.382 218 Y HN 0.618 nan 8.280 nan 0.000 0.581 219 S N 0.816 116.866 115.700 0.585 0.000 2.549 219 S HA -0.037 4.433 4.470 -0.001 0.000 0.283 219 S C 0.601 175.318 174.600 0.196 0.000 1.320 219 S CA -0.688 57.681 58.200 0.282 0.000 1.058 219 S CB 0.492 63.829 63.200 0.228 0.000 0.882 219 S HN 0.585 nan 8.310 nan 0.000 0.498 220 Q N 2.661 122.529 119.800 0.113 0.000 2.360 220 Q HA 0.156 4.495 4.340 -0.001 0.000 0.202 220 Q C 0.286 176.316 176.000 0.050 0.000 0.915 220 Q CA 0.077 55.928 55.803 0.079 0.000 0.943 220 Q CB 0.073 28.840 28.738 0.047 0.000 1.064 220 Q HN 0.521 nan 8.270 nan 0.000 0.511 221 V N 3.172 123.114 119.914 0.046 0.000 2.488 221 V HA 0.186 4.305 4.120 -0.001 0.000 0.277 221 V C -2.057 174.063 176.094 0.043 0.000 1.046 221 V CA -1.680 60.640 62.300 0.033 0.000 0.986 221 V CB 0.837 32.672 31.823 0.020 0.000 0.989 221 V HN 0.119 nan 8.190 nan 0.000 0.475 222 P HA 0.127 nan 4.420 nan 0.000 0.266 222 P C -0.858 176.463 177.300 0.035 0.000 1.193 222 P CA 0.328 63.447 63.100 0.030 0.000 0.770 222 P CB 0.466 32.179 31.700 0.021 0.000 0.836 223 S N 1.273 116.994 115.700 0.035 0.000 2.472 223 S HA 0.248 4.717 4.470 -0.001 0.000 0.303 223 S C 0.796 175.415 174.600 0.030 0.000 1.099 223 S CA -0.712 57.514 58.200 0.043 0.000 1.077 223 S CB 0.560 63.800 63.200 0.066 0.000 1.031 223 S HN 0.199 nan 8.310 nan 0.000 0.487 224 K N 3.346 123.761 120.400 0.026 0.000 2.361 224 K HA 0.166 4.485 4.320 -0.001 0.000 0.196 224 K C 0.761 177.371 176.600 0.017 0.000 1.039 224 K CA 0.504 56.801 56.287 0.017 0.000 1.001 224 K CB -0.115 32.391 32.500 0.011 0.000 0.795 224 K HN 0.472 nan 8.250 nan 0.000 0.495 225 L N -0.192 121.047 121.223 0.026 0.000 2.607 225 L HA 0.189 4.529 4.340 -0.001 0.000 0.228 225 L C 0.966 177.864 176.870 0.046 0.000 1.123 225 L CA 0.574 55.430 54.840 0.027 0.000 0.890 225 L CB 0.017 42.083 42.059 0.012 0.000 1.103 225 L HN 0.346 nan 8.230 nan 0.000 0.468 226 G N -0.898 107.929 108.800 0.046 0.000 2.176 226 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.252 226 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.252 226 G C 0.429 175.354 174.900 0.041 0.000 1.024 226 G CA 0.223 45.342 45.100 0.031 0.000 0.755 226 G HN 0.441 nan 8.290 nan 0.000 0.507 227 H N 0.293 119.336 119.070 -0.045 0.000 2.505 227 H HA 0.361 4.916 4.556 -0.001 0.000 0.351 227 H C 1.003 176.263 175.328 -0.113 0.000 1.151 227 H CA -0.038 55.969 56.048 -0.068 0.000 1.339 227 H CB 0.762 30.499 29.762 -0.040 0.000 1.483 227 H HN 0.440 nan 8.280 nan 0.000 0.558 228 N N 0.000 118.308 118.700 -0.654 0.000 1.763 228 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 228 N CA 0.000 52.654 53.050 -0.660 0.000 0.885 228 N CB 0.000 37.741 38.487 -1.243 0.000 1.341 228 N HN 0.000 nan 8.380 nan 0.000 0.667