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 3gus_1_B DATA FIRST_RESID 2 DATA SEQUENCE PYTVVYFPVR GRCAALRMLL ADQGQSWKEE VVTVETWQEG SLKASCLYGQ DATA SEQUENCE LPKFQDGDLT LYQSNTILRH LGRTLGLYGK DQQEAALVDM VNDGVEDLRC DATA SEQUENCE KYISLIYTNY EAGKDDYVKA LPGQLKPFET LLSQNQGGKT FIVGDQISFA DATA SEQUENCE DYNLLDLLLI HEVLAPGCLD AFPLLSAYVG RLSARPKLKA FLASPEYVNL DATA SEQUENCE PINGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.079 177.300 -0.369 0.000 1.155 2 P CA 0.000 62.910 63.100 -0.317 0.000 0.800 2 P CB 0.000 31.423 31.700 -0.461 0.000 0.726 3 Y N 0.676 120.944 120.300 -0.054 0.000 2.387 3 Y HA 0.712 5.265 4.550 0.006 0.000 0.336 3 Y C 0.128 175.913 175.900 -0.192 0.000 1.067 3 Y CA -0.394 57.578 58.100 -0.213 0.000 1.114 3 Y CB 1.859 40.291 38.460 -0.047 0.000 1.208 3 Y HN -0.228 nan 8.280 nan 0.000 0.458 4 T N 2.651 117.040 114.554 -0.275 0.000 2.881 4 T HA 0.525 4.879 4.350 0.006 0.000 0.290 4 T C -1.053 173.533 174.700 -0.190 0.000 1.000 4 T CA -0.682 61.339 62.100 -0.132 0.000 0.978 4 T CB 1.300 70.097 68.868 -0.118 0.000 0.997 4 T HN 0.286 nan 8.240 nan 0.000 0.443 5 V N 3.748 123.727 119.914 0.109 0.000 2.370 5 V HA 0.455 4.578 4.120 0.006 0.000 0.283 5 V C -0.241 175.940 176.094 0.146 0.000 1.023 5 V CA -0.699 61.715 62.300 0.189 0.000 0.857 5 V CB 1.583 33.573 31.823 0.279 0.000 0.985 5 V HN 0.734 nan 8.190 nan 0.000 0.443 6 V N 6.306 126.283 119.914 0.105 0.000 2.357 6 V HA 0.599 4.722 4.120 0.006 0.000 0.284 6 V C -0.781 175.377 176.094 0.107 0.000 1.018 6 V CA -0.484 61.862 62.300 0.076 0.000 0.841 6 V CB 1.002 32.849 31.823 0.040 0.000 0.991 6 V HN 0.775 nan 8.190 nan 0.000 0.437 7 Y N 4.146 124.353 120.300 -0.155 0.000 2.713 7 Y HA 0.612 5.165 4.550 0.006 0.000 0.335 7 Y C -0.705 174.995 175.900 -0.334 0.000 1.222 7 Y CA -1.973 55.957 58.100 -0.282 0.000 1.061 7 Y CB 1.436 39.861 38.460 -0.059 0.000 1.314 7 Y HN 0.493 nan 8.280 nan 0.000 0.453 8 F N 3.840 123.412 119.950 -0.630 0.000 2.485 8 F HA 0.308 4.839 4.527 0.006 0.000 0.327 8 F C -1.637 174.002 175.800 -0.269 0.000 1.203 8 F CA -1.706 55.999 58.000 -0.492 0.000 1.295 8 F CB -0.058 38.538 39.000 -0.673 0.000 1.191 8 F HN 0.193 nan 8.300 nan 0.000 0.588 9 P HA 0.148 nan 4.420 nan 0.000 0.226 9 P C -0.826 176.508 177.300 0.057 0.000 1.783 9 P CA 0.453 63.594 63.100 0.069 0.000 0.980 9 P CB 0.078 31.811 31.700 0.055 0.000 1.967 10 V N 1.899 121.868 119.914 0.092 0.000 3.114 10 V HA 0.328 4.452 4.120 0.006 0.000 0.308 10 V C 1.634 177.879 176.094 0.251 0.000 1.168 10 V CA -0.787 61.580 62.300 0.112 0.000 1.015 10 V CB 2.722 34.581 31.823 0.059 0.000 1.050 10 V HN 0.084 nan 8.190 nan 0.000 0.433 11 R N 1.647 122.247 120.500 0.168 0.000 2.060 11 R HA 0.180 4.524 4.340 0.006 0.000 0.225 11 R C 1.603 178.071 176.300 0.281 0.000 1.155 11 R CA 1.213 57.419 56.100 0.176 0.000 0.930 11 R CB -0.578 29.732 30.300 0.016 0.000 0.829 11 R HN 1.121 nan 8.270 nan 0.000 0.433 12 G N 1.048 110.004 108.800 0.259 0.000 2.661 12 G HA2 -0.413 3.550 3.960 0.006 0.000 0.327 12 G HA3 -0.413 3.550 3.960 0.006 0.000 0.327 12 G C 0.542 175.556 174.900 0.191 0.000 1.320 12 G CA 0.925 46.210 45.100 0.309 0.000 0.997 12 G HN 0.417 nan 8.290 nan 0.000 0.543 13 R N -0.741 119.853 120.500 0.155 0.000 2.313 13 R HA 0.223 4.567 4.340 0.006 0.000 0.199 13 R C 1.894 178.047 176.300 -0.245 0.000 0.958 13 R CA 0.692 56.772 56.100 -0.033 0.000 1.047 13 R CB -0.327 29.977 30.300 0.008 0.000 0.955 13 R HN 0.404 nan 8.270 nan 0.000 0.481 14 C N -0.864 118.226 119.300 -0.350 0.000 2.926 14 C HA 0.286 4.749 4.460 0.006 0.000 0.272 14 C C 2.439 177.374 174.990 -0.093 0.000 1.249 14 C CA -0.164 58.658 59.018 -0.326 0.000 1.691 14 C CB 0.033 27.493 27.740 -0.466 0.000 1.983 14 C HN 0.536 nan 8.230 nan 0.000 0.615 15 A N 1.353 124.192 122.820 0.031 0.000 1.883 15 A HA -0.033 4.290 4.320 0.006 0.000 0.217 15 A C 2.356 179.993 177.584 0.088 0.000 1.186 15 A CA 2.243 54.378 52.037 0.163 0.000 0.624 15 A CB -0.851 18.276 19.000 0.212 0.000 0.822 15 A HN 0.547 nan 8.150 nan 0.000 0.444 16 A N 0.155 122.980 122.820 0.009 0.000 1.873 16 A HA 0.030 4.353 4.320 0.006 0.000 0.215 16 A C 2.140 179.618 177.584 -0.177 0.000 1.186 16 A CA 1.715 53.740 52.037 -0.020 0.000 0.616 16 A CB -0.834 18.172 19.000 0.010 0.000 0.823 16 A HN 1.070 nan 8.150 nan 0.000 0.442 17 L N -1.631 119.436 121.223 -0.261 0.000 2.141 17 L HA -0.012 4.331 4.340 0.006 0.000 0.209 17 L C 2.146 178.653 176.870 -0.604 0.000 1.094 17 L CA 1.999 56.574 54.840 -0.441 0.000 0.763 17 L CB -0.730 41.041 42.059 -0.480 0.000 0.908 17 L HN 0.184 nan 8.230 nan 0.000 0.437 18 R N -0.140 120.060 120.500 -0.500 0.000 2.066 18 R HA 0.005 4.349 4.340 0.006 0.000 0.232 18 R C 2.276 178.042 176.300 -0.890 0.000 1.131 18 R CA 2.031 57.713 56.100 -0.698 0.000 0.955 18 R CB -0.544 29.677 30.300 -0.132 0.000 0.851 18 R HN 0.406 nan 8.270 nan 0.000 0.432 19 M N 0.485 119.756 119.600 -0.549 0.000 2.108 19 M HA -0.192 4.291 4.480 0.006 0.000 0.261 19 M C 2.352 178.210 176.300 -0.737 0.000 1.066 19 M CA 1.566 56.572 55.300 -0.489 0.000 1.107 19 M CB -0.383 32.181 32.600 -0.060 0.000 1.356 19 M HN 0.208 nan 8.290 nan 0.000 0.406 20 L N 0.573 121.181 121.223 -1.025 0.000 1.989 20 L HA -0.242 4.101 4.340 0.006 0.000 0.211 20 L C 2.290 178.646 176.870 -0.857 0.000 1.071 20 L CA 1.555 55.524 54.840 -1.452 0.000 0.749 20 L CB -0.242 41.175 42.059 -1.070 0.000 0.890 20 L HN 0.272 nan 8.230 nan 0.000 0.431 21 L N -0.323 120.416 121.223 -0.807 0.000 2.012 21 L HA -0.234 4.110 4.340 0.006 0.000 0.210 21 L C 2.838 179.481 176.870 -0.378 0.000 1.073 21 L CA 1.314 55.754 54.840 -0.667 0.000 0.748 21 L CB -0.867 40.523 42.059 -1.115 0.000 0.891 21 L HN 0.401 nan 8.230 nan 0.000 0.431 22 A N -0.173 122.371 122.820 -0.459 0.000 1.858 22 A HA -0.294 4.030 4.320 0.006 0.000 0.216 22 A C 1.994 179.523 177.584 -0.091 0.000 1.190 22 A CA 2.175 54.129 52.037 -0.139 0.000 0.617 22 A CB -0.731 18.021 19.000 -0.413 0.000 0.827 22 A HN 0.425 nan 8.150 nan 0.000 0.443 23 D N -1.023 119.273 120.400 -0.174 0.000 2.178 23 D HA -0.110 4.533 4.640 0.006 0.000 0.201 23 D C 1.731 178.021 176.300 -0.017 0.000 0.980 23 D CA 0.979 54.959 54.000 -0.033 0.000 0.842 23 D CB -0.014 40.839 40.800 0.087 0.000 0.948 23 D HN 0.314 nan 8.370 nan 0.000 0.472 24 Q N -0.579 119.168 119.800 -0.089 0.000 2.365 24 Q HA 0.195 4.538 4.340 0.006 0.000 0.203 24 Q C 1.192 177.196 176.000 0.006 0.000 0.929 24 Q CA 0.634 56.412 55.803 -0.042 0.000 0.948 24 Q CB 0.462 29.143 28.738 -0.095 0.000 1.043 24 Q HN 0.380 nan 8.270 nan 0.000 0.505 25 G N 1.537 110.353 108.800 0.028 0.000 2.198 25 G HA2 -0.239 3.725 3.960 0.006 0.000 0.260 25 G HA3 -0.239 3.725 3.960 0.006 0.000 0.260 25 G C 0.050 175.014 174.900 0.107 0.000 1.025 25 G CA 0.139 45.280 45.100 0.069 0.000 0.769 25 G HN 0.205 nan 8.290 nan 0.000 0.507 26 Q N -0.038 119.847 119.800 0.142 0.000 2.260 26 Q HA 0.605 4.948 4.340 0.006 0.000 0.242 26 Q C 0.215 176.440 176.000 0.375 0.000 0.932 26 Q CA -0.140 55.808 55.803 0.243 0.000 0.891 26 Q CB 1.601 30.489 28.738 0.250 0.000 1.222 26 Q HN 0.279 nan 8.270 nan 0.000 0.453 27 S N 1.468 117.377 115.700 0.349 0.000 2.525 27 S HA 0.717 5.190 4.470 0.006 0.000 0.290 27 S C -0.763 174.133 174.600 0.494 0.000 1.152 27 S CA -0.775 57.605 58.200 0.299 0.000 1.072 27 S CB 0.631 63.898 63.200 0.112 0.000 1.027 27 S HN 0.582 nan 8.310 nan 0.000 0.500 28 W N 1.449 122.807 121.300 0.096 0.000 3.137 28 W HA 0.751 5.415 4.660 0.006 0.000 0.324 28 W C -1.481 175.068 176.519 0.051 0.000 1.253 28 W CA -1.100 56.306 57.345 0.102 0.000 1.183 28 W CB 0.684 30.226 29.460 0.137 0.000 1.424 28 W HN 0.452 nan 8.180 nan 0.000 0.566 29 K N 1.883 122.371 120.400 0.147 0.000 2.185 29 K HA 0.308 4.632 4.320 0.006 0.000 0.269 29 K C -0.574 176.106 176.600 0.133 0.000 0.987 29 K CA -0.127 56.174 56.287 0.022 0.000 0.865 29 K CB 1.228 33.740 32.500 0.019 0.000 1.090 29 K HN 0.408 nan 8.250 nan 0.000 0.450 30 E N 3.174 123.407 120.200 0.055 0.000 2.130 30 E HA 0.080 4.434 4.350 0.006 0.000 0.284 30 E C -0.925 175.727 176.600 0.087 0.000 1.018 30 E CA -0.395 56.091 56.400 0.144 0.000 0.817 30 E CB 1.566 31.348 29.700 0.136 0.000 1.078 30 E HN 0.508 nan 8.360 nan 0.000 0.396 31 E N 2.486 122.742 120.200 0.094 0.000 2.063 31 E HA 0.195 4.548 4.350 0.006 0.000 0.265 31 E C -1.084 175.549 176.600 0.056 0.000 0.919 31 E CA -0.494 55.941 56.400 0.058 0.000 0.756 31 E CB 0.738 30.463 29.700 0.041 0.000 1.120 31 E HN 0.111 nan 8.360 nan 0.000 0.414 32 V N 4.900 124.844 119.914 0.050 0.000 2.488 32 V HA 0.210 4.334 4.120 0.006 0.000 0.277 32 V C -0.133 175.972 176.094 0.018 0.000 1.046 32 V CA -0.584 61.740 62.300 0.041 0.000 0.986 32 V CB 1.347 33.202 31.823 0.054 0.000 0.989 32 V HN 0.422 nan 8.190 nan 0.000 0.475 33 V N 4.863 124.755 119.914 -0.036 0.000 2.357 33 V HA 0.356 4.480 4.120 0.006 0.000 0.284 33 V C 0.532 176.679 176.094 0.088 0.000 1.018 33 V CA -0.561 61.731 62.300 -0.013 0.000 0.841 33 V CB 1.738 33.472 31.823 -0.147 0.000 0.991 33 V HN 1.033 nan 8.190 nan 0.000 0.437 34 T N 1.513 116.152 114.554 0.143 0.000 2.868 34 T HA 0.248 4.601 4.350 0.006 0.000 0.292 34 T C 1.305 176.167 174.700 0.270 0.000 1.028 34 T CA 0.140 62.344 62.100 0.173 0.000 1.059 34 T CB 1.765 70.701 68.868 0.113 0.000 0.991 34 T HN 0.351 nan 8.240 nan 0.000 0.531 35 V N 0.903 120.944 119.914 0.212 0.000 2.392 35 V HA -0.158 3.965 4.120 0.006 0.000 0.249 35 V C 2.513 178.740 176.094 0.220 0.000 1.059 35 V CA 2.546 64.965 62.300 0.198 0.000 1.051 35 V CB -0.883 30.960 31.823 0.032 0.000 0.658 35 V HN 1.069 nan 8.190 nan 0.000 0.455 36 E N -0.691 119.598 120.200 0.149 0.000 2.051 36 E HA -0.215 4.139 4.350 0.006 0.000 0.192 36 E C 2.178 178.861 176.600 0.138 0.000 0.991 36 E CA 1.961 58.432 56.400 0.117 0.000 0.799 36 E CB -0.225 29.521 29.700 0.077 0.000 0.748 36 E HN 0.712 nan 8.360 nan 0.000 0.449 37 T N 0.731 115.383 114.554 0.164 0.000 2.746 37 T HA -0.191 4.163 4.350 0.006 0.000 0.267 37 T C 1.250 176.082 174.700 0.220 0.000 1.039 37 T CA 1.167 63.363 62.100 0.160 0.000 1.142 37 T CB -0.491 68.468 68.868 0.152 0.000 0.866 37 T HN 0.439 nan 8.240 nan 0.000 0.444 38 W N 1.837 123.206 121.300 0.115 0.000 2.338 38 W HA -0.151 4.511 4.660 0.003 0.000 0.304 38 W C 1.904 178.481 176.519 0.097 0.000 1.212 38 W CA 1.140 58.575 57.345 0.149 0.000 1.264 38 W CB -0.199 29.460 29.460 0.332 0.000 1.142 38 W HN 0.366 nan 8.180 nan 0.000 0.512 39 Q N -0.060 119.847 119.800 0.178 0.000 2.364 39 Q HA -0.206 4.138 4.340 0.006 0.000 0.207 39 Q C 2.129 178.108 176.000 -0.034 0.000 0.970 39 Q CA 1.069 56.898 55.803 0.044 0.000 0.888 39 Q CB -0.243 28.547 28.738 0.087 0.000 0.951 39 Q HN 0.287 nan 8.270 nan 0.000 0.469 40 E N -0.405 119.779 120.200 -0.027 0.000 2.072 40 E HA -0.169 4.185 4.350 0.006 0.000 0.191 40 E C 1.237 177.774 176.600 -0.104 0.000 0.985 40 E CA 1.514 57.887 56.400 -0.046 0.000 0.801 40 E CB 0.141 29.831 29.700 -0.016 0.000 0.750 40 E HN 0.442 nan 8.360 nan 0.000 0.452 41 G N -0.170 108.514 108.800 -0.192 0.000 2.316 41 G HA2 -0.304 3.660 3.960 0.006 0.000 0.203 41 G HA3 -0.304 3.660 3.960 0.006 0.000 0.203 41 G C 1.272 176.026 174.900 -0.243 0.000 0.999 41 G CA 0.968 45.912 45.100 -0.260 0.000 0.649 41 G HN 0.438 nan 8.290 nan 0.000 0.489 42 S N 0.383 115.988 115.700 -0.159 0.000 2.355 42 S HA 0.118 4.592 4.470 0.006 0.000 0.222 42 S C 2.268 176.803 174.600 -0.109 0.000 1.031 42 S CA 1.692 59.827 58.200 -0.108 0.000 0.993 42 S CB -0.301 62.865 63.200 -0.057 0.000 0.859 42 S HN 1.030 nan 8.310 nan 0.000 0.453 43 L N 2.161 123.321 121.223 -0.103 0.000 2.017 43 L HA 0.046 4.390 4.340 0.006 0.000 0.208 43 L C 2.544 179.348 176.870 -0.111 0.000 1.073 43 L CA 2.097 56.920 54.840 -0.028 0.000 0.745 43 L CB -0.839 41.285 42.059 0.109 0.000 0.894 43 L HN 0.380 nan 8.230 nan 0.000 0.432 44 K N -0.518 119.577 120.400 -0.507 0.000 2.044 44 K HA -0.229 4.094 4.320 0.006 0.000 0.210 44 K C 1.960 178.416 176.600 -0.239 0.000 1.049 44 K CA 1.636 57.528 56.287 -0.658 0.000 0.927 44 K CB -0.349 31.411 32.500 -1.234 0.000 0.713 44 K HN 0.465 nan 8.250 nan 0.000 0.443 45 A N 0.707 123.400 122.820 -0.212 0.000 1.972 45 A HA -0.152 4.171 4.320 0.006 0.000 0.219 45 A C 2.047 179.579 177.584 -0.086 0.000 1.169 45 A CA 2.127 54.089 52.037 -0.125 0.000 0.635 45 A CB -0.597 18.337 19.000 -0.110 0.000 0.810 45 A HN 0.592 nan 8.150 nan 0.000 0.446 46 S N -1.908 113.756 115.700 -0.060 0.000 2.528 46 S HA 0.045 4.519 4.470 0.006 0.000 0.219 46 S C 0.653 175.235 174.600 -0.029 0.000 0.985 46 S CA 0.183 58.370 58.200 -0.022 0.000 0.914 46 S CB -0.993 62.220 63.200 0.022 0.000 0.776 46 S HN 0.433 nan 8.310 nan 0.000 0.526 47 C N 2.459 121.731 119.300 -0.047 0.000 2.593 47 C HA 0.390 4.853 4.460 0.006 0.000 0.409 47 C C 1.873 176.556 174.990 -0.512 0.000 1.304 47 C CA -0.717 58.157 59.018 -0.240 0.000 2.007 47 C CB 0.226 28.005 27.740 0.066 0.000 2.614 47 C HN 0.629 nan 8.230 nan 0.000 0.585 48 L N 3.241 123.801 121.223 -1.106 0.000 1.990 48 L HA -0.156 4.188 4.340 0.006 0.000 0.213 48 L C 1.287 177.763 176.870 -0.655 0.000 1.072 48 L CA 2.299 56.628 54.840 -0.851 0.000 0.755 48 L CB -0.576 40.869 42.059 -1.025 0.000 0.889 48 L HN 0.792 nan 8.230 nan 0.000 0.432 49 Y N -0.246 119.898 120.300 -0.259 0.000 2.658 49 Y HA 0.480 5.032 4.550 0.003 0.000 0.276 49 Y C 1.593 177.492 175.900 -0.003 0.000 1.167 49 Y CA -0.231 57.821 58.100 -0.080 0.000 1.230 49 Y CB -0.238 38.209 38.460 -0.022 0.000 1.144 49 Y HN 0.255 nan 8.280 nan 0.000 0.529 50 G N 0.585 109.431 108.800 0.077 0.000 2.203 50 G HA2 -0.266 3.698 3.960 0.006 0.000 0.263 50 G HA3 -0.266 3.698 3.960 0.006 0.000 0.263 50 G C -0.017 175.135 174.900 0.420 0.000 1.012 50 G CA 0.281 45.482 45.100 0.169 0.000 0.749 50 G HN 0.432 nan 8.290 nan 0.000 0.512 51 Q N -1.492 118.552 119.800 0.406 0.000 2.495 51 Q HA 0.745 5.088 4.340 0.006 0.000 0.287 51 Q C -0.196 176.026 176.000 0.369 0.000 1.078 51 Q CA -0.995 55.063 55.803 0.426 0.000 0.793 51 Q CB 1.984 30.899 28.738 0.295 0.000 1.459 51 Q HN 0.239 nan 8.270 nan 0.000 0.422 52 L N 1.678 123.017 121.223 0.193 0.000 2.334 52 L HA 0.602 4.945 4.340 0.006 0.000 0.270 52 L C -2.114 174.943 176.870 0.312 0.000 1.018 52 L CA -2.106 52.844 54.840 0.184 0.000 0.811 52 L CB 1.122 43.070 42.059 -0.184 0.000 1.271 52 L HN 0.403 nan 8.230 nan 0.000 0.443 53 P HA 0.104 nan 4.420 nan 0.000 0.271 53 P C -1.372 176.015 177.300 0.144 0.000 1.218 53 P CA -0.340 62.829 63.100 0.114 0.000 0.780 53 P CB 1.109 32.726 31.700 -0.139 0.000 0.901 54 K N 2.175 122.627 120.400 0.087 0.000 2.207 54 K HA 0.506 4.830 4.320 0.006 0.000 0.255 54 K C -1.731 174.854 176.600 -0.025 0.000 0.941 54 K CA -0.681 55.540 56.287 -0.109 0.000 0.825 54 K CB 0.869 33.337 32.500 -0.054 0.000 1.119 54 K HN 0.332 nan 8.250 nan 0.000 0.430 55 F N 2.416 122.192 119.950 -0.292 0.000 2.556 55 F HA 0.344 4.874 4.527 0.005 0.000 0.314 55 F C -1.209 174.497 175.800 -0.157 0.000 1.106 55 F CA -0.409 57.486 58.000 -0.175 0.000 0.911 55 F CB 2.214 41.110 39.000 -0.174 0.000 1.190 55 F HN 0.519 nan 8.300 nan 0.000 0.448 56 Q N 3.594 123.041 119.800 -0.589 0.000 2.340 56 Q HA 0.324 4.668 4.340 0.006 0.000 0.268 56 Q C -1.781 173.943 176.000 -0.461 0.000 1.031 56 Q CA -0.911 54.662 55.803 -0.384 0.000 0.804 56 Q CB 2.272 30.867 28.738 -0.238 0.000 1.286 56 Q HN 0.464 nan 8.270 nan 0.000 0.448 57 D N 1.962 122.275 120.400 -0.144 0.000 2.420 57 D HA 0.367 5.010 4.640 0.006 0.000 0.255 57 D C 0.657 176.941 176.300 -0.027 0.000 1.185 57 D CA 0.556 54.572 54.000 0.027 0.000 0.904 57 D CB 0.635 41.659 40.800 0.373 0.000 1.102 57 D HN 0.692 nan 8.370 nan 0.000 0.534 58 G N 4.635 113.379 108.800 -0.094 0.000 2.629 58 G HA2 -0.369 3.595 3.960 0.006 0.000 0.313 58 G HA3 -0.369 3.595 3.960 0.006 0.000 0.313 58 G C 0.749 175.615 174.900 -0.057 0.000 1.217 58 G CA 0.573 45.629 45.100 -0.074 0.000 0.994 58 G HN 0.527 nan 8.290 nan 0.000 0.549 59 D N 0.490 120.869 120.400 -0.035 0.000 2.340 59 D HA 0.232 4.876 4.640 0.006 0.000 0.220 59 D C 0.973 177.257 176.300 -0.028 0.000 1.039 59 D CA 0.138 54.120 54.000 -0.029 0.000 0.866 59 D CB 0.120 40.910 40.800 -0.018 0.000 0.913 59 D HN 0.289 nan 8.370 nan 0.000 0.523 60 L N 1.090 122.296 121.223 -0.029 0.000 2.290 60 L HA 0.278 4.621 4.340 0.006 0.000 0.284 60 L C -0.325 176.507 176.870 -0.064 0.000 1.078 60 L CA 0.208 55.025 54.840 -0.039 0.000 0.815 60 L CB 1.307 43.339 42.059 -0.044 0.000 1.162 60 L HN -0.283 nan 8.230 nan 0.000 0.435 61 T N 6.587 121.102 114.554 -0.066 0.000 2.779 61 T HA 0.622 4.975 4.350 0.006 0.000 0.280 61 T C -0.320 174.298 174.700 -0.136 0.000 0.987 61 T CA -0.349 61.682 62.100 -0.115 0.000 0.966 61 T CB 0.815 69.627 68.868 -0.094 0.000 0.933 61 T HN 0.439 nan 8.240 nan 0.000 0.442 62 L N 2.825 123.928 121.223 -0.201 0.000 2.341 62 L HA 0.697 5.040 4.340 0.006 0.000 0.267 62 L C -1.148 175.474 176.870 -0.414 0.000 1.009 62 L CA -1.182 53.559 54.840 -0.166 0.000 0.819 62 L CB 1.652 43.668 42.059 -0.072 0.000 1.323 62 L HN 0.612 nan 8.230 nan 0.000 0.425 63 Y N -0.344 120.005 120.300 0.082 0.000 2.633 63 Y HA 0.547 5.102 4.550 0.009 0.000 0.339 63 Y C -0.713 175.253 175.900 0.111 0.000 1.045 63 Y CA -0.837 57.336 58.100 0.122 0.000 1.098 63 Y CB 1.578 40.142 38.460 0.173 0.000 1.296 63 Y HN 0.425 nan 8.280 nan 0.000 0.494 64 Q N 0.076 120.034 119.800 0.263 0.000 2.375 64 Q HA -0.124 4.220 4.340 0.006 0.000 0.245 64 Q C 0.793 176.790 176.000 -0.005 0.000 1.129 64 Q CA 0.535 56.410 55.803 0.121 0.000 0.513 64 Q CB -0.896 27.911 28.738 0.116 0.000 0.631 64 Q HN 1.003 nan 8.270 nan 0.000 0.320 65 S N 1.322 117.000 115.700 -0.035 0.000 2.374 65 S HA -0.202 4.271 4.470 0.006 0.000 0.227 65 S C 1.156 175.667 174.600 -0.149 0.000 1.037 65 S CA 1.584 59.713 58.200 -0.119 0.000 1.024 65 S CB 0.006 63.145 63.200 -0.102 0.000 0.861 65 S HN 0.642 nan 8.310 nan 0.000 0.456 66 N N 1.217 119.860 118.700 -0.096 0.000 2.331 66 N HA -0.013 4.730 4.740 0.006 0.000 0.180 66 N C 1.674 177.073 175.510 -0.186 0.000 1.019 66 N CA 1.507 54.486 53.050 -0.118 0.000 0.881 66 N CB -0.850 37.612 38.487 -0.041 0.000 0.972 66 N HN 0.513 nan 8.380 nan 0.000 0.435 67 T N 1.840 116.318 114.554 -0.127 0.000 2.746 67 T HA 0.028 4.382 4.350 0.006 0.000 0.267 67 T C 2.133 176.713 174.700 -0.200 0.000 1.039 67 T CA 0.622 62.651 62.100 -0.118 0.000 1.142 67 T CB -0.051 68.800 68.868 -0.029 0.000 0.866 67 T HN 0.159 nan 8.240 nan 0.000 0.444 68 I N 0.713 121.115 120.570 -0.281 0.000 2.179 68 I HA -0.141 4.033 4.170 0.006 0.000 0.242 68 I C 2.278 178.094 176.117 -0.502 0.000 1.088 68 I CA 1.183 62.189 61.300 -0.489 0.000 1.357 68 I CB -0.462 37.119 38.000 -0.698 0.000 1.051 68 I HN 0.179 nan 8.210 nan 0.000 0.409 69 L N 0.197 121.144 121.223 -0.460 0.000 2.012 69 L HA -0.242 4.101 4.340 0.006 0.000 0.210 69 L C 2.817 179.196 176.870 -0.819 0.000 1.073 69 L CA 1.600 56.133 54.840 -0.513 0.000 0.748 69 L CB -0.594 41.260 42.059 -0.342 0.000 0.891 69 L HN 0.178 nan 8.230 nan 0.000 0.431 70 R N -1.350 118.617 120.500 -0.888 0.000 2.092 70 R HA -0.198 4.145 4.340 0.006 0.000 0.231 70 R C 2.307 178.414 176.300 -0.323 0.000 1.119 70 R CA 1.439 57.004 56.100 -0.891 0.000 0.970 70 R CB -0.476 29.547 30.300 -0.461 0.000 0.864 70 R HN 0.405 nan 8.270 nan 0.000 0.440 71 H N 0.944 119.832 119.070 -0.303 0.000 2.321 71 H HA -0.036 4.524 4.556 0.006 0.000 0.300 71 H C 1.889 177.129 175.328 -0.147 0.000 1.087 71 H CA 1.613 57.565 56.048 -0.161 0.000 1.319 71 H CB -0.180 29.495 29.762 -0.145 0.000 1.379 71 H HN 0.038 nan 8.280 nan 0.000 0.501 72 L N -0.543 120.466 121.223 -0.355 0.000 2.046 72 L HA -0.072 4.272 4.340 0.006 0.000 0.208 72 L C 2.850 179.584 176.870 -0.227 0.000 1.077 72 L CA 1.120 55.743 54.840 -0.363 0.000 0.747 72 L CB -0.819 40.983 42.059 -0.430 0.000 0.896 72 L HN 0.509 nan 8.230 nan 0.000 0.432 73 G N -0.316 108.368 108.800 -0.193 0.000 2.421 73 G HA2 -0.293 3.671 3.960 0.006 0.000 0.216 73 G HA3 -0.293 3.671 3.960 0.006 0.000 0.216 73 G C 1.739 176.729 174.900 0.149 0.000 1.171 73 G CA 0.756 45.872 45.100 0.028 0.000 0.775 73 G HN 0.237 nan 8.290 nan 0.000 0.543 74 R N 0.170 120.764 120.500 0.158 0.000 2.073 74 R HA -0.108 4.236 4.340 0.006 0.000 0.234 74 R C 2.925 179.227 176.300 0.002 0.000 1.134 74 R CA 2.162 58.344 56.100 0.138 0.000 0.952 74 R CB -0.504 29.845 30.300 0.082 0.000 0.850 74 R HN 0.504 nan 8.270 nan 0.000 0.433 75 T N -1.885 112.599 114.554 -0.117 0.000 3.023 75 T HA 0.034 4.388 4.350 0.006 0.000 0.266 75 T C 1.660 176.332 174.700 -0.046 0.000 1.093 75 T CA 0.624 62.657 62.100 -0.112 0.000 1.129 75 T CB 0.065 68.797 68.868 -0.227 0.000 0.899 75 T HN 0.205 nan 8.240 nan 0.000 0.491 76 L N 0.543 121.740 121.223 -0.042 0.000 2.640 76 L HA 0.452 4.796 4.340 0.006 0.000 0.230 76 L C 1.592 178.468 176.870 0.009 0.000 1.123 76 L CA 0.091 54.923 54.840 -0.013 0.000 0.900 76 L CB -0.170 41.869 42.059 -0.034 0.000 1.146 76 L HN 0.520 nan 8.230 nan 0.000 0.484 77 G N 1.534 110.353 108.800 0.031 0.000 2.256 77 G HA2 -0.263 3.701 3.960 0.006 0.000 0.272 77 G HA3 -0.263 3.701 3.960 0.006 0.000 0.272 77 G C 0.116 175.048 174.900 0.054 0.000 1.076 77 G CA 0.000 45.128 45.100 0.046 0.000 0.882 77 G HN 0.338 nan 8.290 nan 0.000 0.497 78 L N -0.985 120.295 121.223 0.095 0.000 3.100 78 L HA 0.456 4.799 4.340 0.006 0.000 0.259 78 L C 0.250 177.223 176.870 0.172 0.000 1.316 78 L CA -0.680 54.210 54.840 0.083 0.000 0.992 78 L CB 0.306 42.418 42.059 0.088 0.000 1.390 78 L HN 0.168 nan 8.230 nan 0.000 0.550 79 Y N 1.091 121.433 120.300 0.070 0.000 2.734 79 Y HA 0.512 5.065 4.550 0.006 0.000 0.251 79 Y C 0.798 176.718 175.900 0.032 0.000 1.049 79 Y CA -0.536 57.633 58.100 0.116 0.000 1.103 79 Y CB 0.732 39.297 38.460 0.174 0.000 1.201 79 Y HN 0.353 nan 8.280 nan 0.000 0.618 80 G N 1.575 110.471 108.800 0.160 0.000 2.814 80 G HA2 -0.298 3.665 3.960 0.006 0.000 0.677 80 G HA3 -0.298 3.665 3.960 0.006 0.000 0.677 80 G C 0.705 175.641 174.900 0.060 0.000 1.429 80 G CA -0.094 45.058 45.100 0.087 0.000 0.868 80 G HN 0.495 nan 8.290 nan 0.000 0.553 81 K N -0.343 120.077 120.400 0.034 0.000 2.365 81 K HA 0.260 4.584 4.320 0.006 0.000 0.197 81 K C 0.591 177.199 176.600 0.014 0.000 1.042 81 K CA 1.570 57.869 56.287 0.021 0.000 0.987 81 K CB 0.167 32.678 32.500 0.017 0.000 0.779 81 K HN 0.910 nan 8.250 nan 0.000 0.484 82 D N -1.185 119.223 120.400 0.014 0.000 2.768 82 D HA -0.006 4.637 4.640 0.006 0.000 0.327 82 D C 0.284 176.581 176.300 -0.004 0.000 1.302 82 D CA -0.766 53.234 54.000 0.000 0.000 0.897 82 D CB 0.547 41.348 40.800 0.002 0.000 1.420 82 D HN -0.108 nan 8.370 nan 0.000 0.494 83 Q N -0.796 118.995 119.800 -0.014 0.000 2.124 83 Q HA -0.186 4.157 4.340 0.006 0.000 0.202 83 Q C 1.841 177.842 176.000 0.002 0.000 0.977 83 Q CA 1.709 57.501 55.803 -0.019 0.000 0.850 83 Q CB -0.000 28.725 28.738 -0.022 0.000 0.901 83 Q HN 0.576 nan 8.270 nan 0.000 0.429 84 Q N 0.885 120.689 119.800 0.007 0.000 2.050 84 Q HA -0.217 4.127 4.340 0.006 0.000 0.202 84 Q C 1.682 177.696 176.000 0.024 0.000 0.980 84 Q CA 1.414 57.225 55.803 0.013 0.000 0.840 84 Q CB 0.151 28.894 28.738 0.008 0.000 0.898 84 Q HN 0.379 nan 8.270 nan 0.000 0.424 85 E N -0.236 119.981 120.200 0.028 0.000 2.106 85 E HA -0.174 4.180 4.350 0.006 0.000 0.192 85 E C 1.938 178.585 176.600 0.078 0.000 0.984 85 E CA 0.713 57.137 56.400 0.040 0.000 0.806 85 E CB -0.116 29.605 29.700 0.036 0.000 0.750 85 E HN 0.476 nan 8.360 nan 0.000 0.458 86 A N 1.667 124.547 122.820 0.100 0.000 1.908 86 A HA -0.192 4.132 4.320 0.006 0.000 0.218 86 A C 2.402 180.112 177.584 0.209 0.000 1.181 86 A CA 1.881 54.040 52.037 0.204 0.000 0.627 86 A CB -0.623 18.376 19.000 -0.001 0.000 0.818 86 A HN 0.303 nan 8.150 nan 0.000 0.445 87 A N -0.345 122.538 122.820 0.104 0.000 1.898 87 A HA -0.008 4.316 4.320 0.006 0.000 0.216 87 A C 2.155 179.782 177.584 0.072 0.000 1.181 87 A CA 1.450 53.540 52.037 0.088 0.000 0.620 87 A CB -0.579 18.450 19.000 0.047 0.000 0.819 87 A HN 0.483 nan 8.150 nan 0.000 0.442 88 L N -0.560 120.692 121.223 0.047 0.000 2.093 88 L HA -0.145 4.199 4.340 0.006 0.000 0.208 88 L C 2.489 179.357 176.870 -0.003 0.000 1.085 88 L CA 0.879 55.729 54.840 0.016 0.000 0.755 88 L CB -0.649 41.413 42.059 0.004 0.000 0.904 88 L HN 0.230 nan 8.230 nan 0.000 0.435 89 V N -0.119 119.794 119.914 -0.003 0.000 2.295 89 V HA -0.303 3.821 4.120 0.006 0.000 0.246 89 V C 2.162 178.187 176.094 -0.116 0.000 1.049 89 V CA 1.963 64.182 62.300 -0.134 0.000 1.024 89 V CB -0.493 31.218 31.823 -0.187 0.000 0.648 89 V HN 0.433 nan 8.190 nan 0.000 0.447 90 D N -0.682 119.767 120.400 0.081 0.000 2.117 90 D HA -0.207 4.437 4.640 0.006 0.000 0.197 90 D C 2.049 178.397 176.300 0.079 0.000 0.987 90 D CA 1.548 55.637 54.000 0.148 0.000 0.829 90 D CB -0.246 40.684 40.800 0.216 0.000 0.961 90 D HN 0.401 nan 8.370 nan 0.000 0.460 91 M N 0.317 119.947 119.600 0.049 0.000 2.117 91 M HA -0.163 4.321 4.480 0.006 0.000 0.262 91 M C 1.903 178.222 176.300 0.031 0.000 1.065 91 M CA 1.130 56.447 55.300 0.029 0.000 1.114 91 M CB 0.141 32.746 32.600 0.007 0.000 1.361 91 M HN -0.149 nan 8.290 nan 0.000 0.408 92 V N 0.859 120.785 119.914 0.021 0.000 2.295 92 V HA -0.282 3.842 4.120 0.006 0.000 0.246 92 V C 1.998 178.150 176.094 0.097 0.000 1.049 92 V CA 2.292 64.638 62.300 0.077 0.000 1.024 92 V CB -1.152 30.676 31.823 0.007 0.000 0.648 92 V HN 0.568 nan 8.190 nan 0.000 0.447 93 N N 0.243 118.953 118.700 0.015 0.000 2.166 93 N HA -0.178 4.566 4.740 0.006 0.000 0.186 93 N C 1.455 177.027 175.510 0.103 0.000 1.019 93 N CA 1.509 54.594 53.050 0.057 0.000 0.856 93 N CB -0.186 38.386 38.487 0.142 0.000 0.993 93 N HN 0.443 nan 8.380 nan 0.000 0.426 94 D N -0.929 119.532 120.400 0.100 0.000 2.144 94 D HA -0.053 4.590 4.640 0.006 0.000 0.199 94 D C 1.866 178.227 176.300 0.102 0.000 0.984 94 D CA 1.239 55.294 54.000 0.091 0.000 0.834 94 D CB -0.822 40.021 40.800 0.072 0.000 0.955 94 D HN 0.424 nan 8.370 nan 0.000 0.465 95 G N 0.608 109.485 108.800 0.128 0.000 2.418 95 G HA2 -0.200 3.764 3.960 0.006 0.000 0.217 95 G HA3 -0.200 3.764 3.960 0.006 0.000 0.217 95 G C 1.850 176.944 174.900 0.323 0.000 1.158 95 G CA 0.722 45.934 45.100 0.187 0.000 0.771 95 G HN 0.234 nan 8.290 nan 0.000 0.545 96 V N 0.932 121.001 119.914 0.259 0.000 2.295 96 V HA -0.171 3.953 4.120 0.006 0.000 0.246 96 V C 2.669 178.819 176.094 0.094 0.000 1.049 96 V CA 2.345 64.694 62.300 0.081 0.000 1.024 96 V CB -0.351 31.441 31.823 -0.051 0.000 0.648 96 V HN 0.509 nan 8.190 nan 0.000 0.447 97 E N 0.704 120.963 120.200 0.098 0.000 2.085 97 E HA -0.247 4.107 4.350 0.006 0.000 0.194 97 E C 1.759 178.426 176.600 0.112 0.000 0.994 97 E CA 1.868 58.325 56.400 0.094 0.000 0.801 97 E CB -0.391 29.356 29.700 0.079 0.000 0.743 97 E HN 0.597 nan 8.360 nan 0.000 0.453 98 D N -0.264 120.205 120.400 0.114 0.000 2.104 98 D HA -0.161 4.482 4.640 0.006 0.000 0.194 98 D C 1.863 178.251 176.300 0.146 0.000 0.994 98 D CA 1.096 55.163 54.000 0.111 0.000 0.830 98 D CB -0.381 40.472 40.800 0.088 0.000 0.959 98 D HN 0.228 nan 8.370 nan 0.000 0.452 99 L N 0.755 122.078 121.223 0.167 0.000 2.109 99 L HA -0.024 4.320 4.340 0.006 0.000 0.207 99 L C 2.215 179.259 176.870 0.291 0.000 1.086 99 L CA 1.419 56.383 54.840 0.205 0.000 0.760 99 L CB -0.375 41.781 42.059 0.163 0.000 0.910 99 L HN -0.128 nan 8.230 nan 0.000 0.437 100 R N -1.352 119.285 120.500 0.228 0.000 2.091 100 R HA -0.199 4.145 4.340 0.006 0.000 0.238 100 R C 2.339 178.814 176.300 0.293 0.000 1.136 100 R CA 1.967 58.219 56.100 0.253 0.000 0.959 100 R CB -0.648 29.743 30.300 0.151 0.000 0.856 100 R HN 0.502 nan 8.270 nan 0.000 0.437 101 C N 0.706 120.137 119.300 0.218 0.000 2.429 101 C HA -0.059 4.405 4.460 0.006 0.000 0.277 101 C C 2.409 177.533 174.990 0.224 0.000 1.262 101 C CA 0.892 60.024 59.018 0.190 0.000 1.733 101 C CB -0.607 27.213 27.740 0.134 0.000 2.010 101 C HN 0.519 nan 8.230 nan 0.000 0.483 102 K N -0.519 120.045 120.400 0.273 0.000 2.057 102 K HA -0.174 4.150 4.320 0.006 0.000 0.206 102 K C 1.944 178.775 176.600 0.385 0.000 1.050 102 K CA 1.624 58.112 56.287 0.336 0.000 0.935 102 K CB -0.421 32.306 32.500 0.378 0.000 0.715 102 K HN 0.653 nan 8.250 nan 0.000 0.439 103 Y N 1.835 122.315 120.300 0.300 0.000 2.128 103 Y HA -0.230 4.324 4.550 0.007 0.000 0.284 103 Y C 1.891 177.799 175.900 0.015 0.000 1.154 103 Y CA 1.467 59.612 58.100 0.076 0.000 1.149 103 Y CB -0.184 38.361 38.460 0.142 0.000 0.976 103 Y HN -0.071 nan 8.280 nan 0.000 0.505 104 I N -0.700 120.006 120.570 0.226 0.000 2.208 104 I HA -0.341 3.833 4.170 0.006 0.000 0.245 104 I C 2.814 179.017 176.117 0.144 0.000 1.097 104 I CA 1.688 63.114 61.300 0.210 0.000 1.363 104 I CB -0.660 37.518 38.000 0.297 0.000 1.051 104 I HN 0.275 nan 8.210 nan 0.000 0.413 105 S N 0.936 116.703 115.700 0.112 0.000 2.368 105 S HA -0.207 4.267 4.470 0.006 0.000 0.225 105 S C 2.023 176.632 174.600 0.016 0.000 1.030 105 S CA 1.515 59.767 58.200 0.087 0.000 0.999 105 S CB -0.354 62.905 63.200 0.099 0.000 0.844 105 S HN 0.346 nan 8.310 nan 0.000 0.459 106 L N 1.759 122.929 121.223 -0.089 0.000 1.976 106 L HA -0.035 4.309 4.340 0.006 0.000 0.209 106 L C 2.136 178.902 176.870 -0.174 0.000 1.071 106 L CA 1.818 56.538 54.840 -0.199 0.000 0.746 106 L CB -0.694 41.060 42.059 -0.510 0.000 0.890 106 L HN 0.299 nan 8.230 nan 0.000 0.432 107 I N -0.885 119.487 120.570 -0.329 0.000 2.163 107 I HA -0.327 3.846 4.170 0.006 0.000 0.243 107 I C 2.388 178.282 176.117 -0.371 0.000 1.085 107 I CA 1.906 62.958 61.300 -0.414 0.000 1.347 107 I CB -1.285 36.246 38.000 -0.781 0.000 1.044 107 I HN 0.342 nan 8.210 nan 0.000 0.408 108 Y N 0.171 120.406 120.300 -0.108 0.000 2.497 108 Y HA -0.034 4.521 4.550 0.007 0.000 0.265 108 Y C 2.385 178.259 175.900 -0.045 0.000 1.111 108 Y CA 1.096 59.150 58.100 -0.077 0.000 1.288 108 Y CB -0.078 38.341 38.460 -0.068 0.000 1.082 108 Y HN 0.278 nan 8.280 nan 0.000 0.536 109 T N -4.661 109.951 114.554 0.095 0.000 2.975 109 T HA 0.211 4.564 4.350 0.006 0.000 0.261 109 T C 0.584 175.308 174.700 0.040 0.000 0.984 109 T CA 0.260 62.399 62.100 0.066 0.000 0.911 109 T CB -0.010 68.897 68.868 0.064 0.000 1.127 109 T HN 0.053 nan 8.240 nan 0.000 0.514 110 N N -0.135 118.582 118.700 0.029 0.000 2.423 110 N HA 0.234 4.977 4.740 0.006 0.000 0.262 110 N C -0.164 175.348 175.510 0.004 0.000 1.467 110 N CA -0.444 52.617 53.050 0.018 0.000 0.847 110 N CB -0.132 38.362 38.487 0.011 0.000 1.394 110 N HN 0.266 nan 8.380 nan 0.000 0.495 111 Y N 1.103 121.338 120.300 -0.108 0.000 2.114 111 Y HA -0.160 4.392 4.550 0.005 0.000 0.284 111 Y C 1.667 177.513 175.900 -0.089 0.000 1.143 111 Y CA 2.132 60.148 58.100 -0.140 0.000 1.135 111 Y CB 0.365 38.719 38.460 -0.177 0.000 0.980 111 Y HN 0.144 nan 8.280 nan 0.000 0.499 112 E N 0.107 120.369 120.200 0.104 0.000 2.028 112 E HA -0.140 4.213 4.350 0.006 0.000 0.191 112 E C 2.254 178.836 176.600 -0.031 0.000 0.988 112 E CA 1.505 57.933 56.400 0.047 0.000 0.799 112 E CB -0.615 29.127 29.700 0.070 0.000 0.755 112 E HN 0.513 nan 8.360 nan 0.000 0.447 113 A N -0.037 122.772 122.820 -0.018 0.000 2.067 113 A HA 0.140 4.464 4.320 0.006 0.000 0.217 113 A C 2.167 179.732 177.584 -0.032 0.000 1.156 113 A CA 1.313 53.339 52.037 -0.018 0.000 0.683 113 A CB -0.366 18.634 19.000 -0.001 0.000 0.808 113 A HN 0.308 nan 8.150 nan 0.000 0.455 114 G N -0.978 107.787 108.800 -0.059 0.000 2.921 114 G HA2 0.040 4.003 3.960 0.006 0.000 0.213 114 G HA3 0.040 4.003 3.960 0.006 0.000 0.213 114 G C 1.365 176.226 174.900 -0.065 0.000 1.143 114 G CA 0.609 45.684 45.100 -0.041 0.000 0.764 114 G HN 0.471 nan 8.290 nan 0.000 0.542 115 K N 0.810 121.092 120.400 -0.198 0.000 2.063 115 K HA -0.129 4.195 4.320 0.006 0.000 0.208 115 K C 1.774 178.339 176.600 -0.058 0.000 1.048 115 K CA 1.646 57.782 56.287 -0.252 0.000 0.928 115 K CB -0.030 32.154 32.500 -0.527 0.000 0.713 115 K HN 0.069 nan 8.250 nan 0.000 0.442 116 D N 1.105 121.477 120.400 -0.047 0.000 2.092 116 D HA -0.168 4.476 4.640 0.006 0.000 0.193 116 D C 1.612 177.933 176.300 0.034 0.000 0.994 116 D CA 1.308 55.307 54.000 -0.002 0.000 0.828 116 D CB -0.408 40.387 40.800 -0.008 0.000 0.963 116 D HN 0.263 nan 8.370 nan 0.000 0.450 117 D N -0.606 119.818 120.400 0.039 0.000 2.144 117 D HA -0.151 4.493 4.640 0.006 0.000 0.199 117 D C 1.935 178.279 176.300 0.073 0.000 0.984 117 D CA 0.548 54.576 54.000 0.046 0.000 0.834 117 D CB -0.467 40.358 40.800 0.041 0.000 0.955 117 D HN 0.277 nan 8.370 nan 0.000 0.465 118 Y N 1.292 121.586 120.300 -0.010 0.000 2.145 118 Y HA -0.230 4.324 4.550 0.006 0.000 0.286 118 Y C 2.243 178.170 175.900 0.046 0.000 1.145 118 Y CA 1.249 59.360 58.100 0.019 0.000 1.148 118 Y CB -0.276 38.184 38.460 -0.001 0.000 0.981 118 Y HN -0.199 nan 8.280 nan 0.000 0.507 119 V N 0.737 120.792 119.914 0.234 0.000 2.427 119 V HA -0.294 3.829 4.120 0.006 0.000 0.248 119 V C 2.378 178.514 176.094 0.070 0.000 1.051 119 V CA 2.204 64.605 62.300 0.169 0.000 1.048 119 V CB -0.662 31.244 31.823 0.139 0.000 0.666 119 V HN 0.337 nan 8.190 nan 0.000 0.456 120 K N 0.430 120.855 120.400 0.042 0.000 2.103 120 K HA -0.181 4.143 4.320 0.006 0.000 0.207 120 K C 2.021 178.618 176.600 -0.005 0.000 1.048 120 K CA 1.672 57.971 56.287 0.019 0.000 0.930 120 K CB -0.250 32.258 32.500 0.014 0.000 0.716 120 K HN 0.460 nan 8.250 nan 0.000 0.444 121 A N 0.720 123.512 122.820 -0.047 0.000 2.123 121 A HA -0.027 4.296 4.320 0.006 0.000 0.214 121 A C 1.829 179.347 177.584 -0.110 0.000 1.152 121 A CA 0.408 52.392 52.037 -0.088 0.000 0.728 121 A CB -0.275 18.642 19.000 -0.138 0.000 0.814 121 A HN 0.341 nan 8.150 nan 0.000 0.464 122 L N 0.673 121.835 121.223 -0.102 0.000 2.042 122 L HA -0.043 4.301 4.340 0.006 0.000 0.210 122 L C -0.799 176.078 176.870 0.013 0.000 1.076 122 L CA 2.296 57.089 54.840 -0.078 0.000 0.749 122 L CB -1.191 40.890 42.059 0.038 0.000 0.893 122 L HN 0.142 nan 8.230 nan 0.000 0.432 123 P HA -0.133 nan 4.420 nan 0.000 0.216 123 P C 1.581 178.970 177.300 0.147 0.000 1.153 123 P CA 1.896 65.140 63.100 0.241 0.000 0.858 123 P CB -0.416 31.407 31.700 0.204 0.000 0.789 124 G N -0.648 108.181 108.800 0.048 0.000 2.471 124 G HA2 -0.221 3.743 3.960 0.006 0.000 0.219 124 G HA3 -0.221 3.743 3.960 0.006 0.000 0.219 124 G C 1.511 176.371 174.900 -0.067 0.000 1.125 124 G CA 0.477 45.573 45.100 -0.006 0.000 0.775 124 G HN 0.235 nan 8.290 nan 0.000 0.548 125 Q N -0.329 119.422 119.800 -0.082 0.000 2.331 125 Q HA 0.220 4.564 4.340 0.006 0.000 0.203 125 Q C 2.542 178.490 176.000 -0.088 0.000 0.944 125 Q CA 0.394 56.138 55.803 -0.099 0.000 0.892 125 Q CB 0.081 28.749 28.738 -0.117 0.000 0.983 125 Q HN 0.498 nan 8.270 nan 0.000 0.482 126 L N 0.664 121.802 121.223 -0.142 0.000 2.354 126 L HA -0.028 4.316 4.340 0.006 0.000 0.212 126 L C 2.281 178.884 176.870 -0.445 0.000 1.091 126 L CA 0.513 55.216 54.840 -0.228 0.000 0.828 126 L CB -0.252 41.560 42.059 -0.411 0.000 0.973 126 L HN 0.179 nan 8.230 nan 0.000 0.461 127 K N 0.386 120.525 120.400 -0.435 0.000 2.113 127 K HA -0.149 4.175 4.320 0.006 0.000 0.208 127 K C -0.844 175.579 176.600 -0.295 0.000 1.047 127 K CA 1.138 57.223 56.287 -0.337 0.000 0.928 127 K CB -1.667 30.816 32.500 -0.028 0.000 0.716 127 K HN 0.211 nan 8.250 nan 0.000 0.446 128 P HA -0.115 nan 4.420 nan 0.000 0.216 128 P C 0.775 177.760 177.300 -0.525 0.000 1.150 128 P CA 1.112 63.919 63.100 -0.488 0.000 0.837 128 P CB -0.074 31.205 31.700 -0.700 0.000 0.786 129 F N -0.297 119.509 119.950 -0.241 0.000 2.206 129 F HA -0.062 4.468 4.527 0.005 0.000 0.298 129 F C 2.466 178.103 175.800 -0.272 0.000 1.090 129 F CA 0.993 58.838 58.000 -0.257 0.000 1.323 129 F CB -1.257 37.577 39.000 -0.276 0.000 1.028 129 F HN -0.069 nan 8.300 nan 0.000 0.492 130 E N 0.451 120.563 120.200 -0.145 0.000 2.085 130 E HA -0.173 4.181 4.350 0.006 0.000 0.194 130 E C 2.066 178.617 176.600 -0.081 0.000 0.994 130 E CA 2.181 58.513 56.400 -0.113 0.000 0.801 130 E CB -0.512 29.138 29.700 -0.083 0.000 0.743 130 E HN 0.236 nan 8.360 nan 0.000 0.453 131 T N 0.812 115.304 114.554 -0.105 0.000 2.684 131 T HA -0.142 4.212 4.350 0.006 0.000 0.267 131 T C 1.838 176.483 174.700 -0.092 0.000 1.036 131 T CA 1.431 63.478 62.100 -0.088 0.000 1.148 131 T CB -0.341 68.463 68.868 -0.107 0.000 0.863 131 T HN 0.121 nan 8.240 nan 0.000 0.436 132 L N 0.354 121.506 121.223 -0.117 0.000 2.013 132 L HA -0.116 4.228 4.340 0.006 0.000 0.212 132 L C 2.526 179.342 176.870 -0.090 0.000 1.073 132 L CA 1.288 56.070 54.840 -0.097 0.000 0.753 132 L CB -0.599 41.406 42.059 -0.090 0.000 0.890 132 L HN 0.258 nan 8.230 nan 0.000 0.432 133 L N -0.559 120.595 121.223 -0.116 0.000 2.046 133 L HA -0.222 4.121 4.340 0.006 0.000 0.208 133 L C 2.864 179.692 176.870 -0.071 0.000 1.077 133 L CA 1.606 56.373 54.840 -0.121 0.000 0.747 133 L CB -0.621 41.334 42.059 -0.173 0.000 0.896 133 L HN 0.433 nan 8.230 nan 0.000 0.432 134 S N -0.818 114.849 115.700 -0.055 0.000 2.442 134 S HA -0.239 4.235 4.470 0.006 0.000 0.236 134 S C 1.704 176.285 174.600 -0.032 0.000 1.007 134 S CA 1.046 59.226 58.200 -0.034 0.000 0.965 134 S CB -0.256 62.931 63.200 -0.023 0.000 0.773 134 S HN 0.537 nan 8.310 nan 0.000 0.504 135 Q N 0.581 120.358 119.800 -0.039 0.000 2.319 135 Q HA 0.299 4.643 4.340 0.006 0.000 0.202 135 Q C -0.221 175.763 176.000 -0.026 0.000 0.896 135 Q CA -0.088 55.696 55.803 -0.031 0.000 0.942 135 Q CB 0.134 28.851 28.738 -0.036 0.000 1.083 135 Q HN 0.521 nan 8.270 nan 0.000 0.510 136 N N 0.812 119.495 118.700 -0.029 0.000 2.696 136 N HA 0.085 4.828 4.740 0.006 0.000 0.246 136 N C -1.218 174.282 175.510 -0.017 0.000 1.057 136 N CA -0.138 52.901 53.050 -0.018 0.000 0.867 136 N CB 0.378 38.856 38.487 -0.015 0.000 1.141 136 N HN -0.023 nan 8.380 nan 0.000 0.517 137 Q N 2.027 121.820 119.800 -0.012 0.000 2.468 137 Q HA -0.186 4.158 4.340 0.006 0.000 0.289 137 Q C 0.752 176.739 176.000 -0.021 0.000 1.299 137 Q CA 0.890 56.685 55.803 -0.013 0.000 0.838 137 Q CB -1.612 27.119 28.738 -0.010 0.000 1.195 137 Q HN 0.980 nan 8.270 nan 0.000 0.456 138 G N -1.567 107.221 108.800 -0.020 0.000 2.244 138 G HA2 -0.198 3.766 3.960 0.006 0.000 0.274 138 G HA3 -0.198 3.766 3.960 0.006 0.000 0.274 138 G C 0.805 175.689 174.900 -0.026 0.000 1.002 138 G CA 0.968 46.056 45.100 -0.020 0.000 0.740 138 G HN 1.694 nan 8.290 nan 0.000 0.516 139 G N -1.219 107.559 108.800 -0.036 0.000 2.143 139 G HA2 -0.296 3.667 3.960 0.006 0.000 0.249 139 G HA3 -0.296 3.667 3.960 0.006 0.000 0.249 139 G C 0.901 175.776 174.900 -0.043 0.000 0.981 139 G CA 1.288 46.360 45.100 -0.046 0.000 0.665 139 G HN 0.872 nan 8.290 nan 0.000 0.528 140 K N -0.150 120.217 120.400 -0.055 0.000 2.418 140 K HA 0.115 4.439 4.320 0.006 0.000 0.195 140 K C 2.236 178.740 176.600 -0.160 0.000 1.035 140 K CA 1.398 57.638 56.287 -0.078 0.000 1.003 140 K CB 0.152 32.616 32.500 -0.060 0.000 0.793 140 K HN 0.656 nan 8.250 nan 0.000 0.494 141 T N -1.995 112.438 114.554 -0.201 0.000 2.709 141 T HA 0.274 4.628 4.350 0.006 0.000 0.174 141 T C 0.274 174.542 174.700 -0.720 0.000 0.774 141 T CA -0.386 61.430 62.100 -0.473 0.000 1.309 141 T CB -0.031 68.707 68.868 -0.218 0.000 2.586 141 T HN -0.135 nan 8.240 nan 0.000 0.401 142 F N -0.784 119.205 119.950 0.065 0.000 2.712 142 F HA 0.675 5.205 4.527 0.006 0.000 0.367 142 F C 1.158 176.980 175.800 0.037 0.000 1.132 142 F CA -1.457 56.608 58.000 0.109 0.000 1.066 142 F CB 0.774 39.783 39.000 0.016 0.000 1.416 142 F HN 0.168 nan 8.300 nan 0.000 0.515 143 I N 0.385 121.087 120.570 0.221 0.000 2.439 143 I HA 0.045 4.219 4.170 0.006 0.000 0.251 143 I C -0.024 176.093 176.117 -0.000 0.000 1.139 143 I CA 1.251 62.540 61.300 -0.018 0.000 1.438 143 I CB 0.070 38.022 38.000 -0.081 0.000 1.085 143 I HN 0.091 nan 8.210 nan 0.000 0.427 144 V N 1.019 120.955 119.914 0.037 0.000 2.577 144 V HA 0.719 4.843 4.120 0.006 0.000 0.303 144 V C 0.382 176.509 176.094 0.056 0.000 1.042 144 V CA -0.337 61.973 62.300 0.017 0.000 0.872 144 V CB 0.544 32.351 31.823 -0.026 0.000 0.998 144 V HN 0.585 nan 8.190 nan 0.000 0.423 145 G N 4.951 113.785 108.800 0.057 0.000 2.601 145 G HA2 -0.193 3.771 3.960 0.006 0.000 0.252 145 G HA3 -0.193 3.771 3.960 0.006 0.000 0.252 145 G C -0.045 174.941 174.900 0.144 0.000 1.294 145 G CA 0.464 45.606 45.100 0.071 0.000 0.912 145 G HN 1.223 nan 8.290 nan 0.000 0.574 146 D N -0.144 120.344 120.400 0.146 0.000 2.593 146 D HA 0.339 4.982 4.640 0.006 0.000 0.241 146 D C 0.667 177.123 176.300 0.259 0.000 1.257 146 D CA 0.604 54.747 54.000 0.238 0.000 0.828 146 D CB -0.101 40.780 40.800 0.134 0.000 1.049 146 D HN 1.038 nan 8.370 nan 0.000 0.490 147 Q N -0.938 118.912 119.800 0.083 0.000 2.421 147 Q HA 0.455 4.798 4.340 0.006 0.000 0.280 147 Q C -0.763 174.773 176.000 -0.773 0.000 1.085 147 Q CA -1.149 54.482 55.803 -0.287 0.000 0.807 147 Q CB 1.867 30.513 28.738 -0.153 0.000 1.405 147 Q HN 0.113 nan 8.270 nan 0.000 0.419 148 I N 2.077 121.860 120.570 -1.311 0.000 2.754 148 I HA 0.179 4.353 4.170 0.006 0.000 0.285 148 I C -0.370 175.462 176.117 -0.475 0.000 1.166 148 I CA 0.442 61.054 61.300 -1.147 0.000 1.417 148 I CB 0.783 38.200 38.000 -0.971 0.000 1.382 148 I HN 0.935 nan 8.210 nan 0.000 0.588 149 S N 4.936 120.415 115.700 -0.368 0.000 2.667 149 S HA 0.346 4.820 4.470 0.006 0.000 0.292 149 S C 0.534 175.020 174.600 -0.189 0.000 1.126 149 S CA -0.676 57.375 58.200 -0.248 0.000 0.881 149 S CB 1.148 64.145 63.200 -0.339 0.000 1.132 149 S HN 0.647 nan 8.310 nan 0.000 0.492 150 F N 0.226 120.120 119.950 -0.093 0.000 2.250 150 F HA 0.182 4.712 4.527 0.006 0.000 0.301 150 F C 2.168 177.945 175.800 -0.037 0.000 1.077 150 F CA 0.841 58.828 58.000 -0.022 0.000 1.348 150 F CB -1.080 37.809 39.000 -0.185 0.000 1.040 150 F HN 0.645 nan 8.300 nan 0.000 0.509 151 A N 0.692 123.022 122.820 -0.817 0.000 2.015 151 A HA -0.148 4.176 4.320 0.006 0.000 0.219 151 A C 2.016 179.474 177.584 -0.211 0.000 1.163 151 A CA 1.660 53.402 52.037 -0.491 0.000 0.646 151 A CB -0.934 17.717 19.000 -0.582 0.000 0.806 151 A HN 0.488 nan 8.150 nan 0.000 0.448 152 D N -1.021 119.246 120.400 -0.222 0.000 2.117 152 D HA -0.169 4.475 4.640 0.006 0.000 0.197 152 D C 1.619 177.804 176.300 -0.191 0.000 0.987 152 D CA 1.531 55.441 54.000 -0.149 0.000 0.829 152 D CB -0.269 40.370 40.800 -0.268 0.000 0.961 152 D HN 0.620 nan 8.370 nan 0.000 0.460 153 Y N 1.035 121.300 120.300 -0.059 0.000 2.242 153 Y HA -0.129 4.425 4.550 0.006 0.000 0.291 153 Y C 2.296 178.167 175.900 -0.049 0.000 1.137 153 Y CA 0.759 58.821 58.100 -0.063 0.000 1.181 153 Y CB -0.565 37.842 38.460 -0.089 0.000 0.989 153 Y HN -0.063 nan 8.280 nan 0.000 0.527 154 N N 0.438 119.197 118.700 0.098 0.000 2.142 154 N HA -0.145 4.598 4.740 0.006 0.000 0.186 154 N C 1.803 177.292 175.510 -0.035 0.000 1.023 154 N CA 0.904 53.976 53.050 0.035 0.000 0.852 154 N CB -0.461 38.054 38.487 0.047 0.000 0.998 154 N HN 0.290 nan 8.380 nan 0.000 0.424 155 L N 0.371 121.545 121.223 -0.081 0.000 2.046 155 L HA -0.021 4.323 4.340 0.006 0.000 0.208 155 L C 2.093 178.922 176.870 -0.068 0.000 1.077 155 L CA 1.292 56.029 54.840 -0.173 0.000 0.747 155 L CB -1.044 40.896 42.059 -0.199 0.000 0.896 155 L HN 0.244 nan 8.230 nan 0.000 0.432 156 L N -0.123 121.108 121.223 0.013 0.000 2.012 156 L HA -0.253 4.091 4.340 0.006 0.000 0.210 156 L C 2.178 179.061 176.870 0.021 0.000 1.073 156 L CA 2.376 57.222 54.840 0.011 0.000 0.748 156 L CB -1.028 40.999 42.059 -0.054 0.000 0.891 156 L HN 0.518 nan 8.230 nan 0.000 0.431 157 D N -1.118 119.303 120.400 0.035 0.000 2.104 157 D HA -0.253 4.391 4.640 0.006 0.000 0.194 157 D C 2.184 178.489 176.300 0.009 0.000 0.994 157 D CA 1.503 55.535 54.000 0.053 0.000 0.830 157 D CB -0.183 40.657 40.800 0.066 0.000 0.959 157 D HN 0.316 nan 8.370 nan 0.000 0.452 158 L N 0.077 121.282 121.223 -0.030 0.000 2.042 158 L HA -0.122 4.222 4.340 0.006 0.000 0.210 158 L C 2.149 179.057 176.870 0.063 0.000 1.076 158 L CA 1.521 56.345 54.840 -0.025 0.000 0.749 158 L CB -0.395 41.585 42.059 -0.132 0.000 0.893 158 L HN 0.201 nan 8.230 nan 0.000 0.432 159 L N -1.523 119.697 121.223 -0.005 0.000 2.056 159 L HA -0.219 4.125 4.340 0.006 0.000 0.207 159 L C 2.494 179.418 176.870 0.090 0.000 1.078 159 L CA 1.181 56.043 54.840 0.037 0.000 0.749 159 L CB -0.599 41.474 42.059 0.023 0.000 0.901 159 L HN 0.289 nan 8.230 nan 0.000 0.433 160 L N 0.262 121.527 121.223 0.069 0.000 2.012 160 L HA -0.240 4.104 4.340 0.006 0.000 0.210 160 L C 2.594 179.504 176.870 0.067 0.000 1.073 160 L CA 1.630 56.519 54.840 0.082 0.000 0.748 160 L CB -0.596 41.526 42.059 0.105 0.000 0.891 160 L HN 0.358 nan 8.230 nan 0.000 0.431 161 I N -3.274 117.299 120.570 0.005 0.000 2.394 161 I HA -0.235 3.939 4.170 0.006 0.000 0.251 161 I C 2.191 178.243 176.117 -0.109 0.000 1.136 161 I CA 1.471 62.710 61.300 -0.102 0.000 1.425 161 I CB -0.653 37.147 38.000 -0.334 0.000 1.079 161 I HN 0.200 nan 8.210 nan 0.000 0.425 162 H N 1.362 120.421 119.070 -0.017 0.000 2.428 162 H HA 0.003 4.563 4.556 0.006 0.000 0.296 162 H C 2.074 177.469 175.328 0.113 0.000 1.062 162 H CA 1.558 57.661 56.048 0.092 0.000 1.350 162 H CB 0.024 29.842 29.762 0.093 0.000 1.403 162 H HN 0.467 nan 8.280 nan 0.000 0.533 163 E N -0.069 120.236 120.200 0.176 0.000 2.153 163 E HA -0.127 4.227 4.350 0.006 0.000 0.194 163 E C 2.056 178.723 176.600 0.111 0.000 0.988 163 E CA 1.128 57.610 56.400 0.136 0.000 0.811 163 E CB 0.114 29.880 29.700 0.110 0.000 0.746 163 E HN 0.243 nan 8.360 nan 0.000 0.466 164 V N 1.183 121.154 119.914 0.095 0.000 2.379 164 V HA -0.214 3.909 4.120 0.006 0.000 0.245 164 V C 2.242 178.395 176.094 0.098 0.000 1.044 164 V CA 1.201 63.550 62.300 0.082 0.000 1.036 164 V CB -0.290 31.572 31.823 0.065 0.000 0.664 164 V HN 0.212 nan 8.190 nan 0.000 0.453 165 L N 0.453 121.747 121.223 0.119 0.000 2.056 165 L HA 0.126 4.469 4.340 0.006 0.000 0.207 165 L C 1.278 178.228 176.870 0.133 0.000 1.078 165 L CA 2.139 57.060 54.840 0.134 0.000 0.749 165 L CB -0.315 41.832 42.059 0.146 0.000 0.901 165 L HN 0.250 nan 8.230 nan 0.000 0.433 166 A N -0.575 122.339 122.820 0.157 0.000 3.082 166 A HA 0.579 4.903 4.320 0.006 0.000 0.328 166 A C -2.553 175.110 177.584 0.131 0.000 1.089 166 A CA -1.141 50.986 52.037 0.150 0.000 0.802 166 A CB -0.272 18.848 19.000 0.200 0.000 1.138 166 A HN 0.072 nan 8.150 nan 0.000 0.474 167 P HA 0.259 nan 4.420 nan 0.000 0.264 167 P C 1.209 178.558 177.300 0.082 0.000 1.183 167 P CA 2.240 65.391 63.100 0.086 0.000 0.763 167 P CB 0.739 32.478 31.700 0.066 0.000 0.807 168 G N 2.247 111.096 108.800 0.082 0.000 2.176 168 G HA2 -0.350 3.614 3.960 0.006 0.000 0.253 168 G HA3 -0.350 3.614 3.960 0.006 0.000 0.253 168 G C 1.081 176.037 174.900 0.092 0.000 0.979 168 G CA 0.147 45.290 45.100 0.072 0.000 0.641 168 G HN 0.709 nan 8.290 nan 0.000 0.530 169 C N -0.360 119.020 119.300 0.133 0.000 2.437 169 C HA 0.468 4.932 4.460 0.006 0.000 0.283 169 C C 2.318 177.464 174.990 0.260 0.000 1.424 169 C CA 1.037 60.163 59.018 0.181 0.000 1.782 169 C CB -1.119 26.746 27.740 0.208 0.000 1.833 169 C HN 0.454 nan 8.230 nan 0.000 0.532 170 L N 0.597 121.953 121.223 0.221 0.000 2.607 170 L HA 0.154 4.497 4.340 0.006 0.000 0.228 170 L C 1.693 178.670 176.870 0.177 0.000 1.123 170 L CA 0.262 55.278 54.840 0.294 0.000 0.890 170 L CB -0.518 41.666 42.059 0.207 0.000 1.103 170 L HN 0.166 nan 8.230 nan 0.000 0.468 171 D N 1.573 122.015 120.400 0.069 0.000 2.178 171 D HA -0.149 4.495 4.640 0.006 0.000 0.201 171 D C 2.112 178.355 176.300 -0.095 0.000 0.980 171 D CA 1.396 55.395 54.000 -0.001 0.000 0.842 171 D CB 0.229 41.023 40.800 -0.010 0.000 0.948 171 D HN 0.302 nan 8.370 nan 0.000 0.472 172 A N -0.451 122.208 122.820 -0.269 0.000 2.208 172 A HA 0.043 4.367 4.320 0.006 0.000 0.209 172 A C 0.130 177.345 177.584 -0.614 0.000 1.161 172 A CA 0.106 51.833 52.037 -0.517 0.000 0.782 172 A CB -0.239 18.296 19.000 -0.775 0.000 0.816 172 A HN 0.043 nan 8.150 nan 0.000 0.477 173 F N 0.027 119.983 119.950 0.011 0.000 2.451 173 F HA 0.336 4.866 4.527 0.006 0.000 0.367 173 F C -1.714 174.092 175.800 0.010 0.000 1.100 173 F CA -2.614 55.391 58.000 0.008 0.000 1.171 173 F CB 1.402 40.410 39.000 0.014 0.000 1.405 173 F HN 0.007 nan 8.300 nan 0.000 0.482 174 P HA -0.143 nan 4.420 nan 0.000 0.217 174 P C 1.627 178.980 177.300 0.087 0.000 1.150 174 P CA 1.412 64.561 63.100 0.081 0.000 0.832 174 P CB 0.616 32.342 31.700 0.042 0.000 0.787 175 L N -1.172 120.104 121.223 0.088 0.000 2.056 175 L HA -0.096 4.247 4.340 0.006 0.000 0.207 175 L C 2.862 179.775 176.870 0.071 0.000 1.078 175 L CA 1.118 55.991 54.840 0.054 0.000 0.749 175 L CB -1.053 41.013 42.059 0.011 0.000 0.901 175 L HN -0.113 nan 8.230 nan 0.000 0.433 176 L N -0.800 120.471 121.223 0.080 0.000 2.046 176 L HA -0.186 4.157 4.340 0.006 0.000 0.208 176 L C 2.767 179.737 176.870 0.167 0.000 1.077 176 L CA 1.016 55.912 54.840 0.093 0.000 0.747 176 L CB -0.476 41.613 42.059 0.049 0.000 0.896 176 L HN 0.195 nan 8.230 nan 0.000 0.432 177 S N -0.068 115.721 115.700 0.149 0.000 2.356 177 S HA -0.196 4.278 4.470 0.006 0.000 0.223 177 S C 2.171 176.828 174.600 0.096 0.000 1.032 177 S CA 1.355 59.626 58.200 0.118 0.000 1.005 177 S CB -0.312 62.947 63.200 0.099 0.000 0.867 177 S HN 0.512 nan 8.310 nan 0.000 0.449 178 A N 0.255 123.130 122.820 0.090 0.000 1.930 178 A HA -0.082 4.242 4.320 0.006 0.000 0.217 178 A C 1.945 179.571 177.584 0.071 0.000 1.175 178 A CA 1.456 53.529 52.037 0.061 0.000 0.627 178 A CB -0.878 18.148 19.000 0.044 0.000 0.815 178 A HN 0.610 nan 8.150 nan 0.000 0.443 179 Y N 0.665 120.941 120.300 -0.040 0.000 2.145 179 Y HA -0.187 4.366 4.550 0.006 0.000 0.286 179 Y C 2.271 178.140 175.900 -0.051 0.000 1.145 179 Y CA 2.007 60.068 58.100 -0.066 0.000 1.148 179 Y CB -0.401 38.022 38.460 -0.062 0.000 0.981 179 Y HN 0.056 nan 8.280 nan 0.000 0.507 180 V N 0.422 120.356 119.914 0.034 0.000 2.287 180 V HA -0.316 3.807 4.120 0.006 0.000 0.248 180 V C 2.637 178.683 176.094 -0.081 0.000 1.053 180 V CA 2.075 64.340 62.300 -0.058 0.000 1.027 180 V CB -1.625 30.225 31.823 0.046 0.000 0.646 180 V HN 0.656 nan 8.190 nan 0.000 0.447 181 G N -0.759 108.022 108.800 -0.033 0.000 2.418 181 G HA2 -0.302 3.662 3.960 0.006 0.000 0.217 181 G HA3 -0.302 3.662 3.960 0.006 0.000 0.217 181 G C 1.731 176.592 174.900 -0.064 0.000 1.158 181 G CA 1.026 46.107 45.100 -0.033 0.000 0.771 181 G HN 0.436 nan 8.290 nan 0.000 0.545 182 R N -0.237 120.206 120.500 -0.094 0.000 2.062 182 R HA 0.121 4.465 4.340 0.006 0.000 0.231 182 R C 2.650 178.866 176.300 -0.141 0.000 1.136 182 R CA 0.983 57.014 56.100 -0.115 0.000 0.948 182 R CB -0.381 29.834 30.300 -0.141 0.000 0.845 182 R HN 0.353 nan 8.270 nan 0.000 0.430 183 L N 0.085 121.165 121.223 -0.238 0.000 2.046 183 L HA -0.150 4.194 4.340 0.006 0.000 0.208 183 L C 2.320 179.121 176.870 -0.115 0.000 1.077 183 L CA 1.317 56.026 54.840 -0.219 0.000 0.747 183 L CB -0.348 41.464 42.059 -0.413 0.000 0.896 183 L HN 0.246 nan 8.230 nan 0.000 0.432 184 S N -0.120 115.517 115.700 -0.106 0.000 2.447 184 S HA -0.061 4.413 4.470 0.006 0.000 0.233 184 S C 1.928 176.510 174.600 -0.029 0.000 1.006 184 S CA 0.983 59.150 58.200 -0.055 0.000 0.957 184 S CB -0.086 63.086 63.200 -0.046 0.000 0.773 184 S HN 0.487 nan 8.310 nan 0.000 0.507 185 A N 1.138 123.938 122.820 -0.033 0.000 2.218 185 A HA 0.185 4.508 4.320 0.006 0.000 0.209 185 A C 0.862 178.446 177.584 0.000 0.000 1.168 185 A CA -0.169 51.859 52.037 -0.015 0.000 0.804 185 A CB -0.072 18.916 19.000 -0.019 0.000 0.834 185 A HN 0.335 nan 8.150 nan 0.000 0.482 186 R N 0.634 121.137 120.500 0.005 0.000 2.480 186 R HA 0.097 4.441 4.340 0.006 0.000 0.303 186 R C -1.784 174.540 176.300 0.039 0.000 0.985 186 R CA -1.007 55.111 56.100 0.030 0.000 1.051 186 R CB 0.102 30.431 30.300 0.049 0.000 0.935 186 R HN 0.162 nan 8.270 nan 0.000 0.410 187 P HA -0.258 nan 4.420 nan 0.000 0.215 187 P C 0.479 177.813 177.300 0.056 0.000 1.163 187 P CA 1.553 64.678 63.100 0.041 0.000 0.894 187 P CB 0.214 31.936 31.700 0.037 0.000 0.791 188 K N -1.324 119.114 120.400 0.064 0.000 2.097 188 K HA -0.121 4.203 4.320 0.006 0.000 0.205 188 K C 1.993 178.660 176.600 0.112 0.000 1.050 188 K CA 0.939 57.276 56.287 0.082 0.000 0.938 188 K CB -0.792 31.750 32.500 0.070 0.000 0.718 188 K HN 0.041 nan 8.250 nan 0.000 0.442 189 L N 1.945 123.227 121.223 0.098 0.000 2.056 189 L HA -0.129 4.215 4.340 0.006 0.000 0.207 189 L C 2.188 179.121 176.870 0.105 0.000 1.078 189 L CA 1.774 56.686 54.840 0.119 0.000 0.749 189 L CB -0.432 41.689 42.059 0.103 0.000 0.901 189 L HN 0.009 nan 8.230 nan 0.000 0.433 190 K N -0.615 119.820 120.400 0.059 0.000 2.032 190 K HA -0.208 4.116 4.320 0.006 0.000 0.209 190 K C 1.980 178.599 176.600 0.032 0.000 1.048 190 K CA 1.581 57.884 56.287 0.027 0.000 0.927 190 K CB -0.259 32.253 32.500 0.020 0.000 0.712 190 K HN 0.425 nan 8.250 nan 0.000 0.441 191 A N 0.669 123.528 122.820 0.065 0.000 1.902 191 A HA -0.174 4.149 4.320 0.006 0.000 0.217 191 A C 2.019 179.656 177.584 0.089 0.000 1.181 191 A CA 1.480 53.558 52.037 0.069 0.000 0.623 191 A CB -0.837 18.213 19.000 0.083 0.000 0.818 191 A HN 0.545 nan 8.150 nan 0.000 0.443 192 F N 0.572 120.520 119.950 -0.003 0.000 2.102 192 F HA -0.101 4.429 4.527 0.005 0.000 0.298 192 F C 1.842 177.595 175.800 -0.079 0.000 1.105 192 F CA 1.656 59.658 58.000 0.003 0.000 1.239 192 F CB -0.307 38.711 39.000 0.030 0.000 0.991 192 F HN 0.125 nan 8.300 nan 0.000 0.474 193 L N -0.138 120.932 121.223 -0.255 0.000 2.191 193 L HA -0.142 4.201 4.340 0.006 0.000 0.212 193 L C 2.490 179.212 176.870 -0.246 0.000 1.103 193 L CA 1.005 55.520 54.840 -0.541 0.000 0.769 193 L CB -0.921 40.925 42.059 -0.354 0.000 0.908 193 L HN 0.277 nan 8.230 nan 0.000 0.438 194 A N -0.707 122.039 122.820 -0.123 0.000 2.178 194 A HA 0.048 4.371 4.320 0.006 0.000 0.211 194 A C 1.321 178.883 177.584 -0.037 0.000 1.157 194 A CA 0.371 52.383 52.037 -0.041 0.000 0.780 194 A CB -0.216 18.774 19.000 -0.017 0.000 0.828 194 A HN 0.400 nan 8.150 nan 0.000 0.476 195 S N -0.008 115.637 115.700 -0.091 0.000 2.580 195 S HA 0.328 4.801 4.470 0.006 0.000 0.274 195 S C -1.412 173.158 174.600 -0.049 0.000 1.329 195 S CA -0.844 57.315 58.200 -0.068 0.000 1.036 195 S CB 0.988 64.140 63.200 -0.080 0.000 0.919 195 S HN 0.148 nan 8.310 nan 0.000 0.515 196 P HA -0.121 nan 4.420 nan 0.000 0.220 196 P C 1.228 178.520 177.300 -0.013 0.000 1.148 196 P CA 1.102 64.194 63.100 -0.013 0.000 0.803 196 P CB 0.025 31.721 31.700 -0.007 0.000 0.782 197 E N -1.324 118.869 120.200 -0.012 0.000 2.147 197 E HA -0.242 4.112 4.350 0.006 0.000 0.199 197 E C 1.845 178.460 176.600 0.025 0.000 1.005 197 E CA 1.147 57.562 56.400 0.024 0.000 0.810 197 E CB -0.327 29.407 29.700 0.058 0.000 0.736 197 E HN 0.265 nan 8.360 nan 0.000 0.460 198 Y N -0.799 119.353 120.300 -0.247 0.000 2.314 198 Y HA 0.002 4.556 4.550 0.006 0.000 0.294 198 Y C 1.979 177.804 175.900 -0.124 0.000 1.139 198 Y CA 0.744 58.688 58.100 -0.259 0.000 1.162 198 Y CB -0.083 38.011 38.460 -0.610 0.000 1.121 198 Y HN -0.153 nan 8.280 nan 0.000 0.529 199 V N 1.483 121.402 119.914 0.008 0.000 2.407 199 V HA -0.279 3.844 4.120 0.006 0.000 0.248 199 V C 1.189 177.232 176.094 -0.085 0.000 1.055 199 V CA 2.134 64.417 62.300 -0.028 0.000 1.049 199 V CB -0.632 31.214 31.823 0.038 0.000 0.662 199 V HN 0.461 nan 8.190 nan 0.000 0.455 200 N N -0.193 118.470 118.700 -0.062 0.000 2.322 200 N HA 0.197 4.940 4.740 0.006 0.000 0.194 200 N C 0.186 175.664 175.510 -0.053 0.000 1.126 200 N CA 0.220 53.242 53.050 -0.047 0.000 0.845 200 N CB 0.105 38.579 38.487 -0.023 0.000 0.976 200 N HN 0.391 nan 8.380 nan 0.000 0.475 201 L N 2.269 123.440 121.223 -0.087 0.000 2.334 201 L HA 0.387 4.730 4.340 0.006 0.000 0.277 201 L C -1.965 174.843 176.870 -0.104 0.000 1.075 201 L CA -1.728 53.070 54.840 -0.071 0.000 0.804 201 L CB 1.315 43.346 42.059 -0.046 0.000 1.174 201 L HN -0.152 nan 8.230 nan 0.000 0.438 202 P HA 0.160 nan 4.420 nan 0.000 0.274 202 P C 0.797 178.064 177.300 -0.055 0.000 1.231 202 P CA -0.300 62.760 63.100 -0.067 0.000 0.790 202 P CB 1.371 33.040 31.700 -0.052 0.000 0.951 203 I N -0.037 120.501 120.570 -0.053 0.000 2.226 203 I HA -0.146 4.027 4.170 0.006 0.000 0.245 203 I C 1.196 177.349 176.117 0.062 0.000 1.100 203 I CA 1.478 62.775 61.300 -0.006 0.000 1.374 203 I CB -0.334 37.675 38.000 0.016 0.000 1.057 203 I HN 0.383 nan 8.210 nan 0.000 0.413 204 N N -0.265 118.446 118.700 0.019 0.000 2.545 204 N HA 0.271 5.015 4.740 0.006 0.000 0.289 204 N C 0.558 176.076 175.510 0.013 0.000 1.279 204 N CA -0.098 52.976 53.050 0.040 0.000 0.824 204 N CB 1.249 39.642 38.487 -0.156 0.000 1.395 204 N HN -0.013 nan 8.380 nan 0.000 0.526 205 G N -0.395 108.473 108.800 0.113 0.000 3.042 205 G HA2 -0.115 3.849 3.960 0.006 0.000 0.212 205 G HA3 -0.115 3.849 3.960 0.006 0.000 0.212 205 G C 0.640 175.541 174.900 0.001 0.000 1.166 205 G CA 0.057 45.180 45.100 0.039 0.000 0.767 205 G HN 0.625 nan 8.290 nan 0.000 0.546 206 N N -0.629 118.029 118.700 -0.070 0.000 2.204 206 N HA 0.199 4.943 4.740 0.006 0.000 0.219 206 N C 1.350 176.749 175.510 -0.186 0.000 1.151 206 N CA 0.172 53.149 53.050 -0.121 0.000 0.867 206 N CB 0.092 38.489 38.487 -0.150 0.000 1.043 206 N HN 0.267 nan 8.380 nan 0.000 0.516 207 G N 0.293 108.986 108.800 -0.179 0.000 2.162 207 G HA2 -0.315 3.649 3.960 0.006 0.000 0.260 207 G HA3 -0.315 3.649 3.960 0.006 0.000 0.260 207 G C -0.358 174.388 174.900 -0.256 0.000 0.976 207 G CA 0.500 45.493 45.100 -0.177 0.000 0.655 207 G HN 0.508 nan 8.290 nan 0.000 0.533 208 K N 0.236 120.415 120.400 -0.368 0.000 2.156 208 K HA 0.673 4.997 4.320 0.006 0.000 0.254 208 K C 0.398 176.760 176.600 -0.397 0.000 0.950 208 K CA -0.401 55.563 56.287 -0.539 0.000 0.849 208 K CB 1.417 33.396 32.500 -0.867 0.000 1.100 208 K HN 0.644 nan 8.250 nan 0.000 0.434 209 Q N 0.000 119.613 119.800 -0.312 0.000 2.315 209 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 209 Q CA 0.000 55.757 55.803 -0.076 0.000 1.022 209 Q CB 0.000 28.715 28.738 -0.039 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481