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 2gjd_1_B DATA FIRST_RESID 2 DATA SEQUENCE SSLCLQRLQE ERKKWRKDHP FGFYAKPVKK ADGSMDLQKW EAGIPGKEGT DATA SEQUENCE NWAGGVYPIT VEYPNEYPSK PPKVKFPAGF YHPNVYPSGT ICLSILNEDQ DATA SEQUENCE DWRPAITLKQ IVLGVQDLLD SPNPNSPAQE PAWRSFSRNK AEYDKKVLLQ DATA SEQUENCE AKQYSK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.620 174.600 0.034 0.000 1.055 2 S CA 0.000 58.224 58.200 0.040 0.000 1.107 2 S CB 0.000 63.230 63.200 0.050 0.000 0.593 3 S N 1.286 117.004 115.700 0.029 0.000 2.546 3 S HA -0.276 4.194 4.470 0.000 0.000 0.293 3 S C 1.694 176.312 174.600 0.029 0.000 1.180 3 S CA 2.107 60.324 58.200 0.028 0.000 1.075 3 S CB -1.118 62.094 63.200 0.020 0.000 0.879 3 S HN 0.939 nan 8.310 nan 0.000 0.476 4 L N 1.471 122.708 121.223 0.023 0.000 2.079 4 L HA -0.079 4.261 4.340 0.000 0.000 0.210 4 L C 2.615 179.507 176.870 0.036 0.000 1.081 4 L CA 2.427 57.277 54.840 0.017 0.000 0.752 4 L CB -1.565 40.493 42.059 -0.002 0.000 0.896 4 L HN 0.680 nan 8.230 nan 0.000 0.433 5 C N -0.494 118.844 119.300 0.063 0.000 2.393 5 C HA -0.210 4.250 4.460 0.000 0.000 0.276 5 C C 2.720 177.786 174.990 0.127 0.000 1.215 5 C CA 1.424 60.527 59.018 0.142 0.000 1.743 5 C CB -1.141 26.694 27.740 0.159 0.000 2.044 5 C HN 0.620 nan 8.230 nan 0.000 0.464 6 L N 0.294 121.564 121.223 0.078 0.000 2.156 6 L HA -0.127 4.213 4.340 0.000 0.000 0.208 6 L C 2.791 179.695 176.870 0.058 0.000 1.095 6 L CA 1.722 56.598 54.840 0.060 0.000 0.770 6 L CB -1.011 41.075 42.059 0.044 0.000 0.914 6 L HN 0.549 nan 8.230 nan 0.000 0.439 7 Q N 0.605 120.436 119.800 0.051 0.000 2.050 7 Q HA -0.270 4.070 4.340 0.000 0.000 0.202 7 Q C 2.337 178.372 176.000 0.057 0.000 0.980 7 Q CA 1.677 57.507 55.803 0.045 0.000 0.840 7 Q CB 0.062 28.819 28.738 0.031 0.000 0.898 7 Q HN 0.193 nan 8.270 nan 0.000 0.424 8 R N 0.487 121.025 120.500 0.065 0.000 2.081 8 R HA -0.088 4.252 4.340 0.000 0.000 0.235 8 R C 2.102 178.472 176.300 0.115 0.000 1.131 8 R CA 1.522 57.672 56.100 0.082 0.000 0.960 8 R CB -0.707 29.631 30.300 0.064 0.000 0.856 8 R HN 0.386 nan 8.270 nan 0.000 0.436 9 L N 0.352 121.636 121.223 0.103 0.000 2.131 9 L HA -0.172 4.169 4.340 0.000 0.000 0.210 9 L C 2.510 179.475 176.870 0.158 0.000 1.092 9 L CA 1.140 56.011 54.840 0.051 0.000 0.759 9 L CB -0.464 41.575 42.059 -0.032 0.000 0.903 9 L HN 0.279 nan 8.230 nan 0.000 0.435 10 Q N 0.197 120.065 119.800 0.113 0.000 2.050 10 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 10 Q C 2.061 178.136 176.000 0.124 0.000 0.980 10 Q CA 1.664 57.530 55.803 0.105 0.000 0.840 10 Q CB -0.211 28.567 28.738 0.066 0.000 0.898 10 Q HN 0.620 nan 8.270 nan 0.000 0.424 11 E N 0.512 120.777 120.200 0.110 0.000 2.077 11 E HA -0.167 4.183 4.350 0.000 0.000 0.193 11 E C 1.957 178.648 176.600 0.153 0.000 0.989 11 E CA 0.659 57.125 56.400 0.110 0.000 0.800 11 E CB 0.029 29.777 29.700 0.080 0.000 0.746 11 E HN 0.290 nan 8.360 nan 0.000 0.452 12 E N 0.778 121.081 120.200 0.170 0.000 2.118 12 E HA -0.204 4.146 4.350 0.000 0.000 0.195 12 E C 2.069 178.893 176.600 0.373 0.000 0.992 12 E CA 0.773 57.295 56.400 0.205 0.000 0.804 12 E CB -0.170 29.565 29.700 0.059 0.000 0.741 12 E HN 0.206 nan 8.360 nan 0.000 0.458 13 R N 1.280 122.039 120.500 0.432 0.000 2.066 13 R HA -0.110 4.230 4.340 0.000 0.000 0.232 13 R C 2.183 178.672 176.300 0.316 0.000 1.131 13 R CA 1.366 57.732 56.100 0.443 0.000 0.955 13 R CB 0.056 30.480 30.300 0.206 0.000 0.851 13 R HN 0.012 nan 8.270 nan 0.000 0.432 14 K N 0.532 121.063 120.400 0.218 0.000 2.009 14 K HA -0.181 4.139 4.320 0.000 0.000 0.210 14 K C 2.229 178.939 176.600 0.183 0.000 1.049 14 K CA 2.038 58.426 56.287 0.167 0.000 0.929 14 K CB -0.096 32.472 32.500 0.114 0.000 0.714 14 K HN 0.161 nan 8.250 nan 0.000 0.440 15 K N 0.110 120.628 120.400 0.197 0.000 2.009 15 K HA -0.188 4.132 4.320 0.000 0.000 0.210 15 K C 1.954 178.687 176.600 0.221 0.000 1.049 15 K CA 1.514 57.905 56.287 0.172 0.000 0.929 15 K CB -0.252 32.345 32.500 0.163 0.000 0.714 15 K HN 0.356 nan 8.250 nan 0.000 0.440 16 W N 2.180 123.577 121.300 0.161 0.000 2.332 16 W HA -0.215 4.445 4.660 -0.000 0.000 0.321 16 W C 1.779 178.459 176.519 0.269 0.000 1.219 16 W CA 1.548 59.016 57.345 0.206 0.000 1.277 16 W CB -0.309 29.293 29.460 0.236 0.000 1.161 16 W HN 0.042 nan 8.180 nan 0.000 0.476 17 R N 0.254 121.002 120.500 0.413 0.000 2.127 17 R HA -0.212 4.128 4.340 0.000 0.000 0.238 17 R C 2.368 178.758 176.300 0.150 0.000 1.134 17 R CA 1.999 58.274 56.100 0.292 0.000 0.975 17 R CB -0.431 30.011 30.300 0.236 0.000 0.865 17 R HN 0.155 nan 8.270 nan 0.000 0.447 18 K N 0.399 120.862 120.400 0.104 0.000 2.186 18 K HA -0.095 4.225 4.320 0.000 0.000 0.202 18 K C -0.511 176.061 176.600 -0.046 0.000 1.052 18 K CA 1.268 57.574 56.287 0.033 0.000 0.965 18 K CB 0.360 32.884 32.500 0.039 0.000 0.746 18 K HN 0.024 nan 8.250 nan 0.000 0.457 19 D N 0.144 120.492 120.400 -0.086 0.000 2.804 19 D HA 0.114 4.754 4.640 0.000 0.000 0.209 19 D C -1.527 174.573 176.300 -0.334 0.000 1.314 19 D CA -0.714 53.161 54.000 -0.209 0.000 0.894 19 D CB 0.671 41.396 40.800 -0.124 0.000 1.615 19 D HN 0.342 nan 8.370 nan 0.000 0.571 20 H N 0.943 119.719 119.070 -0.490 0.000 3.003 20 H HA 0.545 5.101 4.556 0.000 0.000 0.327 20 H C -2.988 172.100 175.328 -0.401 0.000 1.353 20 H CA -1.654 53.951 56.048 -0.738 0.000 1.142 20 H CB 0.586 29.296 29.762 -1.754 0.000 1.864 20 H HN 0.204 nan 8.280 nan 0.000 0.529 21 P HA 0.076 nan 4.420 nan 0.000 0.271 21 P C -0.185 177.292 177.300 0.295 0.000 1.218 21 P CA -0.295 62.788 63.100 -0.028 0.000 0.780 21 P CB 0.603 32.153 31.700 -0.249 0.000 0.901 22 F N 1.894 121.946 119.950 0.168 0.000 2.608 22 F HA 0.285 4.812 4.527 0.000 0.000 0.380 22 F C 1.557 177.570 175.800 0.355 0.000 1.083 22 F CA 1.806 59.934 58.000 0.212 0.000 1.266 22 F CB -0.192 38.885 39.000 0.127 0.000 1.076 22 F HN 0.752 nan 8.300 nan 0.000 0.574 23 G N 4.055 112.526 108.800 -0.548 0.000 2.225 23 G HA2 -0.304 3.656 3.960 0.000 0.000 0.254 23 G HA3 -0.304 3.656 3.960 0.000 0.000 0.254 23 G C 0.094 174.967 174.900 -0.046 0.000 0.988 23 G CA -0.006 44.819 45.100 -0.458 0.000 0.625 23 G HN 0.577 nan 8.290 nan 0.000 0.527 24 F N 0.670 120.677 119.950 0.095 0.000 2.370 24 F HA 0.713 5.240 4.527 0.000 0.000 0.324 24 F C 0.642 176.634 175.800 0.320 0.000 1.116 24 F CA -0.294 57.822 58.000 0.193 0.000 1.123 24 F CB 0.882 40.089 39.000 0.344 0.000 1.238 24 F HN 0.336 nan 8.300 nan 0.000 0.536 25 Y N -0.405 120.132 120.300 0.396 0.000 2.588 25 Y HA 0.880 5.431 4.550 0.001 0.000 0.343 25 Y C -1.414 174.561 175.900 0.125 0.000 1.065 25 Y CA -2.057 56.226 58.100 0.306 0.000 1.038 25 Y CB 1.355 39.904 38.460 0.148 0.000 1.297 25 Y HN 0.769 nan 8.280 nan 0.000 0.467 26 A N 2.550 125.431 122.820 0.101 0.000 2.555 26 A HA 0.764 5.084 4.320 0.000 0.000 0.297 26 A C -1.796 175.727 177.584 -0.101 0.000 1.060 26 A CA -0.937 50.948 52.037 -0.254 0.000 0.710 26 A CB 1.543 19.946 19.000 -0.994 0.000 1.282 26 A HN 1.031 nan 8.150 nan 0.000 0.399 27 K N 1.178 121.537 120.400 -0.068 0.000 2.572 27 K HA 0.595 4.915 4.320 0.000 0.000 0.263 27 K C -3.418 172.824 176.600 -0.597 0.000 0.932 27 K CA -1.805 54.251 56.287 -0.386 0.000 0.838 27 K CB 1.926 34.335 32.500 -0.151 0.000 1.366 27 K HN 0.275 nan 8.250 nan 0.000 0.425 28 P HA -0.070 nan 4.420 nan 0.000 0.266 28 P C 0.080 177.176 177.300 -0.339 0.000 1.195 28 P CA -0.512 62.079 63.100 -0.849 0.000 0.768 28 P CB 0.581 31.808 31.700 -0.789 0.000 0.838 29 V N 1.028 120.842 119.914 -0.168 0.000 3.051 29 V HA 0.291 4.411 4.120 0.000 0.000 0.306 29 V C 0.179 176.220 176.094 -0.088 0.000 1.083 29 V CA -0.313 61.936 62.300 -0.085 0.000 1.104 29 V CB 0.236 32.044 31.823 -0.026 0.000 1.027 29 V HN 0.237 nan 8.190 nan 0.000 0.483 30 K N 2.919 123.281 120.400 -0.064 0.000 2.143 30 K HA 0.481 4.801 4.320 0.000 0.000 0.272 30 K C -0.216 176.363 176.600 -0.035 0.000 1.001 30 K CA -0.402 55.852 56.287 -0.055 0.000 0.915 30 K CB 1.585 34.057 32.500 -0.047 0.000 1.047 30 K HN 0.776 nan 8.250 nan 0.000 0.458 31 K N 0.357 120.738 120.400 -0.032 0.000 2.179 31 K HA 0.288 4.609 4.320 0.000 0.000 0.238 31 K C 1.300 177.890 176.600 -0.017 0.000 1.033 31 K CA -0.234 56.041 56.287 -0.020 0.000 0.926 31 K CB 0.434 32.923 32.500 -0.018 0.000 1.151 31 K HN 0.584 nan 8.250 nan 0.000 0.492 32 A N 1.176 123.989 122.820 -0.012 0.000 2.015 32 A HA -0.151 4.169 4.320 0.000 0.000 0.219 32 A C 1.212 178.789 177.584 -0.011 0.000 1.163 32 A CA 1.967 53.998 52.037 -0.010 0.000 0.646 32 A CB -0.600 18.396 19.000 -0.007 0.000 0.806 32 A HN 0.832 nan 8.150 nan 0.000 0.448 33 D N -2.351 118.042 120.400 -0.012 0.000 2.328 33 D HA 0.272 4.913 4.640 0.000 0.000 0.221 33 D C 1.169 177.460 176.300 -0.015 0.000 1.072 33 D CA 0.820 54.813 54.000 -0.012 0.000 0.850 33 D CB -0.552 40.242 40.800 -0.010 0.000 0.922 33 D HN 0.687 nan 8.370 nan 0.000 0.516 34 G N 0.342 109.130 108.800 -0.019 0.000 2.179 34 G HA2 -0.314 3.646 3.960 0.000 0.000 0.260 34 G HA3 -0.314 3.646 3.960 0.000 0.000 0.260 34 G C 0.500 175.381 174.900 -0.032 0.000 0.977 34 G CA 0.579 45.664 45.100 -0.025 0.000 0.641 34 G HN 0.817 nan 8.290 nan 0.000 0.533 35 S N -0.184 115.498 115.700 -0.030 0.000 2.624 35 S HA 0.729 5.199 4.470 0.000 0.000 0.263 35 S C 0.551 175.121 174.600 -0.050 0.000 1.287 35 S CA -0.395 57.783 58.200 -0.035 0.000 0.990 35 S CB 1.093 64.277 63.200 -0.026 0.000 0.950 35 S HN 0.376 nan 8.310 nan 0.000 0.561 36 M N 1.773 121.335 119.600 -0.064 0.000 2.216 36 M HA 0.229 4.709 4.480 0.000 0.000 0.356 36 M C -0.344 175.912 176.300 -0.073 0.000 1.205 36 M CA -0.408 54.833 55.300 -0.098 0.000 1.122 36 M CB 0.728 33.242 32.600 -0.144 0.000 1.571 36 M HN 0.681 nan 8.290 nan 0.000 0.464 37 D N 3.622 123.978 120.400 -0.073 0.000 2.422 37 D HA 0.169 4.809 4.640 0.000 0.000 0.227 37 D C 0.712 177.003 176.300 -0.016 0.000 1.190 37 D CA 0.015 53.999 54.000 -0.026 0.000 0.905 37 D CB 0.458 41.256 40.800 -0.004 0.000 1.034 37 D HN 0.601 nan 8.370 nan 0.000 0.507 38 L N 2.443 123.673 121.223 0.011 0.000 2.265 38 L HA -0.135 4.205 4.340 0.000 0.000 0.215 38 L C 1.885 178.910 176.870 0.257 0.000 1.117 38 L CA 0.903 55.797 54.840 0.090 0.000 0.782 38 L CB -0.078 42.022 42.059 0.067 0.000 0.914 38 L HN 0.415 nan 8.230 nan 0.000 0.441 39 Q N -0.410 119.500 119.800 0.183 0.000 2.360 39 Q HA 0.060 4.400 4.340 0.000 0.000 0.202 39 Q C 0.253 176.439 176.000 0.309 0.000 0.915 39 Q CA 0.182 56.122 55.803 0.228 0.000 0.943 39 Q CB 0.509 29.320 28.738 0.121 0.000 1.064 39 Q HN 0.175 nan 8.270 nan 0.000 0.511 40 K N 0.273 120.874 120.400 0.336 0.000 2.637 40 K HA 0.242 4.563 4.320 0.000 0.000 0.248 40 K C -2.010 174.805 176.600 0.358 0.000 0.971 40 K CA -0.449 55.996 56.287 0.263 0.000 0.858 40 K CB 0.995 33.554 32.500 0.099 0.000 1.170 40 K HN -0.122 nan 8.250 nan 0.000 0.443 41 W N 1.951 123.232 121.300 -0.031 0.000 2.639 41 W HA 0.430 5.091 4.660 0.001 0.000 0.347 41 W C -0.138 176.319 176.519 -0.104 0.000 1.067 41 W CA -0.673 56.635 57.345 -0.062 0.000 1.218 41 W CB 1.251 30.668 29.460 -0.072 0.000 1.393 41 W HN 0.444 nan 8.180 nan 0.000 0.557 42 E N 1.081 121.366 120.200 0.141 0.000 2.179 42 E HA 0.725 5.075 4.350 0.000 0.000 0.275 42 E C -0.557 176.075 176.600 0.054 0.000 0.945 42 E CA -0.555 55.895 56.400 0.083 0.000 0.792 42 E CB 1.744 31.515 29.700 0.119 0.000 1.125 42 E HN 0.438 nan 8.360 nan 0.000 0.397 43 A N 1.820 124.556 122.820 -0.140 0.000 2.564 43 A HA 0.889 5.209 4.320 0.000 0.000 0.288 43 A C -0.786 176.296 177.584 -0.837 0.000 1.164 43 A CA -0.440 51.300 52.037 -0.495 0.000 0.712 43 A CB 2.022 20.782 19.000 -0.400 0.000 1.303 43 A HN 0.581 nan 8.150 nan 0.000 0.418 44 G N 0.037 108.041 108.800 -1.327 0.000 2.662 44 G HA2 0.569 4.529 3.960 0.000 0.000 0.302 44 G HA3 0.569 4.529 3.960 0.000 0.000 0.302 44 G C -1.225 173.366 174.900 -0.514 0.000 1.389 44 G CA -0.311 44.231 45.100 -0.930 0.000 0.998 44 G HN 0.457 nan 8.290 nan 0.000 0.502 45 I N 3.513 123.885 120.570 -0.329 0.000 2.382 45 I HA 0.323 4.493 4.170 0.000 0.000 0.285 45 I C -2.290 173.627 176.117 -0.333 0.000 1.007 45 I CA -2.876 58.184 61.300 -0.400 0.000 1.142 45 I CB 1.648 39.611 38.000 -0.062 0.000 1.289 45 I HN 0.230 nan 8.210 nan 0.000 0.453 46 P HA 0.134 nan 4.420 nan 0.000 0.275 46 P C 0.310 177.600 177.300 -0.017 0.000 1.227 46 P CA -0.008 62.922 63.100 -0.283 0.000 0.781 46 P CB 1.073 32.594 31.700 -0.298 0.000 0.906 47 G N 3.109 112.036 108.800 0.211 0.000 2.491 47 G HA2 0.067 4.027 3.960 0.000 0.000 0.238 47 G HA3 0.067 4.027 3.960 0.000 0.000 0.238 47 G C -0.151 174.900 174.900 0.252 0.000 1.277 47 G CA -0.514 44.848 45.100 0.435 0.000 0.851 47 G HN 0.397 nan 8.290 nan 0.000 0.573 48 K N 1.650 122.199 120.400 0.248 0.000 2.368 48 K HA 0.079 4.399 4.320 0.000 0.000 0.282 48 K C 0.287 177.013 176.600 0.211 0.000 1.035 48 K CA -0.211 56.199 56.287 0.205 0.000 0.973 48 K CB 0.763 33.371 32.500 0.180 0.000 0.957 48 K HN 0.472 nan 8.250 nan 0.000 0.474 49 E N 0.581 120.887 120.200 0.177 0.000 2.437 49 E HA -0.042 4.308 4.350 0.000 0.000 0.263 49 E C 1.016 177.703 176.600 0.146 0.000 1.030 49 E CA 0.715 57.207 56.400 0.155 0.000 0.934 49 E CB 0.620 30.402 29.700 0.137 0.000 0.943 49 E HN 0.896 nan 8.360 nan 0.000 0.444 50 G N 2.179 111.058 108.800 0.131 0.000 2.143 50 G HA2 -0.270 3.690 3.960 0.000 0.000 0.248 50 G HA3 -0.270 3.690 3.960 0.000 0.000 0.248 50 G C 0.392 175.377 174.900 0.142 0.000 0.991 50 G CA 0.854 46.025 45.100 0.118 0.000 0.689 50 G HN 0.749 nan 8.290 nan 0.000 0.522 51 T N -3.665 110.999 114.554 0.184 0.000 2.916 51 T HA 0.604 4.954 4.350 0.000 0.000 0.292 51 T C 0.974 175.805 174.700 0.217 0.000 1.064 51 T CA -0.121 62.123 62.100 0.240 0.000 1.011 51 T CB 1.460 70.544 68.868 0.361 0.000 1.152 51 T HN -0.119 nan 8.240 nan 0.000 0.510 52 N N -0.289 118.518 118.700 0.178 0.000 2.519 52 N HA -0.018 4.722 4.740 0.000 0.000 0.186 52 N C 0.601 176.056 175.510 -0.090 0.000 1.062 52 N CA 0.714 53.761 53.050 -0.006 0.000 0.910 52 N CB -0.338 38.076 38.487 -0.121 0.000 0.958 52 N HN 0.726 nan 8.380 nan 0.000 0.445 53 W N 1.403 122.786 121.300 0.139 0.000 3.047 53 W HA 0.347 5.007 4.660 0.000 0.000 0.250 53 W C 0.913 177.594 176.519 0.270 0.000 1.314 53 W CA -0.445 57.035 57.345 0.226 0.000 1.540 53 W CB -0.240 29.345 29.460 0.209 0.000 1.127 53 W HN -0.117 nan 8.180 nan 0.000 0.679 54 A N 0.621 123.644 122.820 0.338 0.000 2.540 54 A HA 0.425 4.746 4.320 0.000 0.000 0.239 54 A C 1.552 179.237 177.584 0.168 0.000 1.061 54 A CA 1.168 53.345 52.037 0.233 0.000 0.758 54 A CB -0.387 18.715 19.000 0.170 0.000 0.991 54 A HN 0.910 nan 8.150 nan 0.000 0.502 55 G N 1.333 110.205 108.800 0.120 0.000 2.258 55 G HA2 -0.011 3.949 3.960 0.000 0.000 0.233 55 G HA3 -0.011 3.949 3.960 0.000 0.000 0.233 55 G C 0.901 175.807 174.900 0.010 0.000 1.006 55 G CA 0.410 45.550 45.100 0.065 0.000 0.620 55 G HN 1.998 nan 8.290 nan 0.000 0.511 56 G N -0.652 108.140 108.800 -0.014 0.000 2.476 56 G HA2 0.607 4.567 3.960 0.000 0.000 0.269 56 G HA3 0.607 4.567 3.960 0.000 0.000 0.269 56 G C -0.507 174.048 174.900 -0.575 0.000 1.195 56 G CA 0.215 45.114 45.100 -0.335 0.000 0.843 56 G HN 1.015 nan 8.290 nan 0.000 0.545 57 V N 2.361 121.958 119.914 -0.529 0.000 2.380 57 V HA 0.229 4.349 4.120 0.000 0.000 0.286 57 V C -1.158 174.708 176.094 -0.380 0.000 1.015 57 V CA -0.733 61.335 62.300 -0.387 0.000 0.834 57 V CB 0.477 32.247 31.823 -0.088 0.000 1.009 57 V HN 0.649 nan 8.190 nan 0.000 0.428 58 Y N 6.800 127.111 120.300 0.018 0.000 2.365 58 Y HA 0.422 4.972 4.550 0.000 0.000 0.340 58 Y C -1.931 173.889 175.900 -0.133 0.000 1.016 58 Y CA -2.718 55.309 58.100 -0.120 0.000 1.196 58 Y CB 1.036 39.490 38.460 -0.009 0.000 1.167 58 Y HN 0.409 nan 8.280 nan 0.000 0.509 59 P HA 0.282 nan 4.420 nan 0.000 0.285 59 P C -0.653 176.563 177.300 -0.140 0.000 1.259 59 P CA -0.133 62.942 63.100 -0.041 0.000 0.794 59 P CB 1.442 33.194 31.700 0.086 0.000 0.940 60 I N -0.703 119.718 120.570 -0.248 0.000 2.934 60 I HA 0.720 4.890 4.170 0.000 0.000 0.306 60 I C -0.459 175.512 176.117 -0.244 0.000 1.110 60 I CA -1.027 60.045 61.300 -0.380 0.000 1.019 60 I CB 2.534 40.167 38.000 -0.612 0.000 1.227 60 I HN 0.220 nan 8.210 nan 0.000 0.434 61 T N 0.926 115.336 114.554 -0.239 0.000 2.855 61 T HA 0.737 5.087 4.350 0.000 0.000 0.281 61 T C -0.535 174.011 174.700 -0.256 0.000 1.007 61 T CA -0.732 61.266 62.100 -0.170 0.000 1.009 61 T CB 1.803 70.606 68.868 -0.107 0.000 0.983 61 T HN 0.474 nan 8.240 nan 0.000 0.455 62 V N 2.695 122.460 119.914 -0.248 0.000 2.378 62 V HA 0.432 4.553 4.120 0.000 0.000 0.288 62 V C -0.264 175.560 176.094 -0.450 0.000 1.016 62 V CA -0.753 61.271 62.300 -0.460 0.000 0.840 62 V CB 1.151 32.610 31.823 -0.606 0.000 0.994 62 V HN 0.975 nan 8.190 nan 0.000 0.431 63 E N 4.207 124.113 120.200 -0.490 0.000 2.114 63 E HA 0.440 4.790 4.350 0.000 0.000 0.266 63 E C -1.596 174.738 176.600 -0.445 0.000 0.896 63 E CA -0.564 55.646 56.400 -0.317 0.000 0.750 63 E CB 1.599 31.184 29.700 -0.191 0.000 1.121 63 E HN 0.637 nan 8.360 nan 0.000 0.413 64 Y N 3.970 124.105 120.300 -0.275 0.000 2.350 64 Y HA 0.209 4.759 4.550 0.000 0.000 0.340 64 Y C -1.799 173.999 175.900 -0.169 0.000 1.006 64 Y CA -2.413 55.476 58.100 -0.352 0.000 1.166 64 Y CB 0.453 38.577 38.460 -0.561 0.000 1.168 64 Y HN 0.387 nan 8.280 nan 0.000 0.502 65 P HA 0.068 nan 4.420 nan 0.000 0.274 65 P C -0.061 177.292 177.300 0.089 0.000 1.237 65 P CA -0.226 62.887 63.100 0.021 0.000 0.793 65 P CB 1.137 32.825 31.700 -0.021 0.000 0.977 66 N N 0.987 119.723 118.700 0.061 0.000 2.192 66 N HA -0.176 4.564 4.740 0.000 0.000 0.188 66 N C 1.055 176.618 175.510 0.088 0.000 1.013 66 N CA 1.462 54.555 53.050 0.070 0.000 0.863 66 N CB -0.485 38.027 38.487 0.042 0.000 0.990 66 N HN 0.534 nan 8.380 nan 0.000 0.430 67 E N -0.792 119.455 120.200 0.079 0.000 2.502 67 E HA -0.012 4.338 4.350 0.000 0.000 0.194 67 E C -0.127 176.541 176.600 0.114 0.000 1.062 67 E CA -0.236 56.209 56.400 0.075 0.000 0.867 67 E CB -0.292 29.434 29.700 0.043 0.000 0.888 67 E HN 0.413 nan 8.360 nan 0.000 0.510 68 Y N 2.340 122.658 120.300 0.030 0.000 2.702 68 Y HA 0.004 4.554 4.550 0.000 0.000 0.336 68 Y C -1.538 174.416 175.900 0.091 0.000 1.235 68 Y CA -1.604 56.538 58.100 0.070 0.000 1.492 68 Y CB 0.823 39.343 38.460 0.100 0.000 1.308 68 Y HN -0.021 nan 8.280 nan 0.000 0.589 69 P HA 0.058 nan 4.420 nan 0.000 0.262 69 P C 0.806 178.165 177.300 0.098 0.000 1.304 69 P CA 0.541 63.268 63.100 -0.622 0.000 0.859 69 P CB 0.433 31.691 31.700 -0.737 0.000 1.310 70 S N -0.024 115.722 115.700 0.078 0.000 2.370 70 S HA -0.082 4.388 4.470 0.000 0.000 0.226 70 S C 1.070 175.829 174.600 0.264 0.000 1.033 70 S CA 1.306 59.605 58.200 0.165 0.000 1.011 70 S CB -0.255 62.991 63.200 0.078 0.000 0.852 70 S HN 0.218 nan 8.310 nan 0.000 0.457 71 K N 1.278 121.745 120.400 0.111 0.000 2.203 71 K HA 0.442 4.762 4.320 0.000 0.000 0.251 71 K C -2.876 173.443 176.600 -0.468 0.000 0.944 71 K CA -2.752 53.471 56.287 -0.107 0.000 0.829 71 K CB 0.857 33.313 32.500 -0.074 0.000 1.125 71 K HN 0.042 nan 8.250 nan 0.000 0.430 72 P HA 0.200 nan 4.420 nan 0.000 0.274 72 P C -2.465 174.392 177.300 -0.738 0.000 1.237 72 P CA -1.335 60.808 63.100 -1.595 0.000 0.793 72 P CB -0.274 30.667 31.700 -1.266 0.000 0.977 73 P HA 0.166 nan 4.420 nan 0.000 0.274 73 P C -0.462 176.518 177.300 -0.534 0.000 1.237 73 P CA -0.155 62.525 63.100 -0.700 0.000 0.793 73 P CB 0.738 31.755 31.700 -1.139 0.000 0.977 74 K N 1.165 121.297 120.400 -0.447 0.000 2.211 74 K HA 0.398 4.718 4.320 0.000 0.000 0.275 74 K C -1.191 175.192 176.600 -0.361 0.000 1.024 74 K CA -0.658 55.431 56.287 -0.330 0.000 0.887 74 K CB 0.610 32.967 32.500 -0.239 0.000 1.084 74 K HN 0.188 nan 8.250 nan 0.000 0.463 75 V N 4.753 124.472 119.914 -0.326 0.000 2.448 75 V HA 0.396 4.516 4.120 0.000 0.000 0.295 75 V C -0.769 175.125 176.094 -0.334 0.000 1.025 75 V CA -0.839 61.238 62.300 -0.371 0.000 0.859 75 V CB 1.578 33.161 31.823 -0.400 0.000 0.988 75 V HN 0.769 nan 8.190 nan 0.000 0.431 76 K N 3.876 124.065 120.400 -0.351 0.000 2.443 76 K HA 0.634 4.954 4.320 0.000 0.000 0.252 76 K C -1.198 175.171 176.600 -0.385 0.000 0.933 76 K CA -0.505 55.617 56.287 -0.274 0.000 0.792 76 K CB 2.236 34.654 32.500 -0.137 0.000 1.185 76 K HN 0.378 nan 8.250 nan 0.000 0.425 77 F N 2.196 121.995 119.950 -0.251 0.000 2.368 77 F HA 0.284 4.811 4.527 0.000 0.000 0.308 77 F C -1.648 174.070 175.800 -0.136 0.000 1.198 77 F CA -1.929 55.845 58.000 -0.376 0.000 1.130 77 F CB -0.026 38.519 39.000 -0.758 0.000 1.300 77 F HN 0.321 nan 8.300 nan 0.000 0.537 78 P HA 0.111 nan 4.420 nan 0.000 0.267 78 P C -1.164 176.295 177.300 0.266 0.000 1.200 78 P CA -0.244 62.991 63.100 0.226 0.000 0.772 78 P CB 0.291 32.188 31.700 0.328 0.000 0.855 79 A N 2.724 125.663 122.820 0.198 0.000 2.546 79 A HA 0.410 4.731 4.320 0.000 0.000 0.243 79 A C 1.532 179.252 177.584 0.226 0.000 1.063 79 A CA 0.818 52.969 52.037 0.192 0.000 0.757 79 A CB -1.390 17.689 19.000 0.131 0.000 0.991 79 A HN 0.879 nan 8.150 nan 0.000 0.503 80 G N 1.098 110.040 108.800 0.237 0.000 2.176 80 G HA2 -0.232 3.728 3.960 0.000 0.000 0.253 80 G HA3 -0.232 3.728 3.960 0.000 0.000 0.253 80 G C 0.187 175.259 174.900 0.287 0.000 0.979 80 G CA 0.189 45.426 45.100 0.228 0.000 0.641 80 G HN 1.248 nan 8.290 nan 0.000 0.530 81 F N 1.113 121.173 119.950 0.184 0.000 2.635 81 F HA 0.395 4.922 4.527 0.000 0.000 0.379 81 F C 0.657 176.557 175.800 0.167 0.000 1.094 81 F CA -0.056 58.035 58.000 0.152 0.000 1.300 81 F CB 0.251 39.272 39.000 0.035 0.000 1.035 81 F HN 0.212 nan 8.300 nan 0.000 0.581 82 Y N 7.234 127.242 120.300 -0.487 0.000 2.404 82 Y HA 0.353 4.903 4.550 0.000 0.000 0.344 82 Y C -0.584 175.238 175.900 -0.130 0.000 0.970 82 Y CA -0.306 57.639 58.100 -0.259 0.000 1.180 82 Y CB -0.136 38.137 38.460 -0.311 0.000 1.138 82 Y HN 0.606 nan 8.280 nan 0.000 0.510 83 H N 7.014 125.930 119.070 -0.257 0.000 3.114 83 H HA 0.180 4.736 4.556 0.000 0.000 0.325 83 H C -2.706 172.551 175.328 -0.118 0.000 1.206 83 H CA -1.481 54.519 56.048 -0.080 0.000 1.316 83 H CB 2.640 32.449 29.762 0.078 0.000 1.981 83 H HN 0.337 nan 8.280 nan 0.000 0.527 84 P HA -0.008 nan 4.420 nan 0.000 0.222 84 P C 0.121 177.406 177.300 -0.025 0.000 1.147 84 P CA 1.287 64.286 63.100 -0.168 0.000 0.790 84 P CB 0.225 31.744 31.700 -0.302 0.000 0.780 85 N N -1.438 117.378 118.700 0.195 0.000 2.251 85 N HA 0.137 4.877 4.740 0.000 0.000 0.217 85 N C -0.816 174.692 175.510 -0.004 0.000 1.124 85 N CA -0.176 52.915 53.050 0.068 0.000 0.843 85 N CB 0.550 39.105 38.487 0.113 0.000 1.024 85 N HN -0.095 nan 8.380 nan 0.000 0.501 86 V N 1.853 121.811 119.914 0.073 0.000 2.378 86 V HA 0.246 4.366 4.120 0.000 0.000 0.288 86 V C -0.337 175.790 176.094 0.056 0.000 1.016 86 V CA -0.887 61.478 62.300 0.108 0.000 0.840 86 V CB 0.200 32.204 31.823 0.303 0.000 0.994 86 V HN 0.132 nan 8.190 nan 0.000 0.431 87 Y N 6.043 126.405 120.300 0.104 0.000 2.459 87 Y HA 0.090 4.640 4.550 0.000 0.000 0.349 87 Y C -0.926 175.035 175.900 0.102 0.000 1.266 87 Y CA -0.951 57.195 58.100 0.076 0.000 1.483 87 Y CB -0.047 38.438 38.460 0.041 0.000 1.362 87 Y HN 0.466 nan 8.280 nan 0.000 0.628 88 P HA -0.231 nan 4.420 nan 0.000 0.217 88 P C 1.356 178.761 177.300 0.175 0.000 1.148 88 P CA 2.518 65.737 63.100 0.198 0.000 0.834 88 P CB 0.007 31.798 31.700 0.152 0.000 0.783 89 S N -2.334 113.461 115.700 0.158 0.000 2.481 89 S HA 0.099 4.569 4.470 0.000 0.000 0.231 89 S C 1.788 176.466 174.600 0.130 0.000 0.996 89 S CA 0.999 59.264 58.200 0.107 0.000 0.942 89 S CB -1.139 62.087 63.200 0.044 0.000 0.768 89 S HN 0.318 nan 8.310 nan 0.000 0.520 90 G N 0.106 109.022 108.800 0.193 0.000 2.218 90 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 90 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 90 G C 0.174 175.171 174.900 0.162 0.000 0.994 90 G CA -0.041 45.183 45.100 0.207 0.000 0.637 90 G HN 0.590 nan 8.290 nan 0.000 0.505 91 T N 1.974 116.624 114.554 0.158 0.000 2.867 91 T HA 0.418 4.768 4.350 0.000 0.000 0.297 91 T C 0.906 175.697 174.700 0.151 0.000 0.989 91 T CA 0.403 62.576 62.100 0.121 0.000 1.159 91 T CB 0.776 69.732 68.868 0.147 0.000 0.928 91 T HN 0.342 nan 8.240 nan 0.000 0.538 92 I N 2.838 123.412 120.570 0.006 0.000 2.441 92 I HA 0.162 4.332 4.170 0.000 0.000 0.287 92 I C 0.346 176.449 176.117 -0.022 0.000 1.049 92 I CA -0.486 60.800 61.300 -0.023 0.000 1.381 92 I CB 0.632 38.541 38.000 -0.152 0.000 1.409 92 I HN 0.591 nan 8.210 nan 0.000 0.523 93 C N 7.569 126.841 119.300 -0.046 0.000 2.256 93 C HA 0.598 5.058 4.460 0.000 0.000 0.333 93 C C -0.095 174.869 174.990 -0.043 0.000 1.183 93 C CA -0.329 58.661 59.018 -0.045 0.000 1.692 93 C CB -0.674 26.993 27.740 -0.123 0.000 2.274 93 C HN 0.507 nan 8.230 nan 0.000 0.509 94 L N 3.211 124.416 121.223 -0.029 0.000 2.482 94 L HA 0.390 4.731 4.340 0.000 0.000 0.263 94 L C 0.900 177.773 176.870 0.006 0.000 0.957 94 L CA 0.313 55.140 54.840 -0.022 0.000 0.836 94 L CB 1.806 43.840 42.059 -0.042 0.000 1.324 94 L HN 0.532 nan 8.230 nan 0.000 0.406 95 S N 3.128 118.838 115.700 0.017 0.000 2.370 95 S HA -0.145 4.325 4.470 0.000 0.000 0.226 95 S C 1.666 176.309 174.600 0.071 0.000 1.033 95 S CA 2.085 60.307 58.200 0.037 0.000 1.011 95 S CB -0.514 62.704 63.200 0.029 0.000 0.852 95 S HN 0.706 nan 8.310 nan 0.000 0.457 96 I N -1.267 119.350 120.570 0.080 0.000 2.916 96 I HA 0.029 4.199 4.170 0.000 0.000 0.267 96 I C 1.199 177.472 176.117 0.259 0.000 1.263 96 I CA 1.228 62.618 61.300 0.150 0.000 1.471 96 I CB -0.324 37.744 38.000 0.113 0.000 1.089 96 I HN 0.149 nan 8.210 nan 0.000 0.468 97 L N 0.894 122.191 121.223 0.122 0.000 2.667 97 L HA 0.271 4.611 4.340 0.000 0.000 0.232 97 L C 0.323 177.184 176.870 -0.015 0.000 1.138 97 L CA -0.043 54.812 54.840 0.024 0.000 0.921 97 L CB -0.356 41.658 42.059 -0.074 0.000 1.180 97 L HN 0.287 nan 8.230 nan 0.000 0.487 98 N N 0.961 119.702 118.700 0.069 0.000 2.417 98 N HA 0.045 4.785 4.740 0.000 0.000 0.274 98 N C 0.897 176.474 175.510 0.110 0.000 0.987 98 N CA -0.169 52.908 53.050 0.046 0.000 0.912 98 N CB 1.634 40.147 38.487 0.042 0.000 1.177 98 N HN 0.251 nan 8.380 nan 0.000 0.490 99 E N 1.729 121.973 120.200 0.074 0.000 2.268 99 E HA -0.122 4.228 4.350 0.000 0.000 0.195 99 E C -0.328 176.339 176.600 0.111 0.000 0.995 99 E CA 0.893 57.380 56.400 0.145 0.000 0.836 99 E CB 0.116 29.862 29.700 0.077 0.000 0.763 99 E HN 0.437 nan 8.360 nan 0.000 0.491 100 D N 0.478 120.918 120.400 0.066 0.000 2.349 100 D HA 0.031 4.671 4.640 0.000 0.000 0.224 100 D C 1.074 177.402 176.300 0.047 0.000 1.029 100 D CA 0.488 54.516 54.000 0.047 0.000 0.879 100 D CB 0.414 41.231 40.800 0.029 0.000 0.906 100 D HN 0.411 nan 8.370 nan 0.000 0.528 101 Q N -0.494 119.344 119.800 0.064 0.000 2.282 101 Q HA 0.117 4.458 4.340 0.000 0.000 0.193 101 Q C 0.087 176.125 176.000 0.065 0.000 0.742 101 Q CA -0.405 55.430 55.803 0.054 0.000 0.560 101 Q CB 0.506 29.272 28.738 0.046 0.000 2.766 101 Q HN -0.128 nan 8.270 nan 0.000 0.318 102 D N -0.186 120.262 120.400 0.079 0.000 2.363 102 D HA 0.024 4.664 4.640 0.000 0.000 0.214 102 D C -0.543 175.809 176.300 0.087 0.000 1.093 102 D CA -0.159 53.877 54.000 0.059 0.000 0.837 102 D CB 0.155 40.977 40.800 0.037 0.000 0.948 102 D HN 0.261 nan 8.370 nan 0.000 0.507 103 W N 2.864 124.156 121.300 -0.014 0.000 2.264 103 W HA 0.077 4.737 4.660 0.000 0.000 0.331 103 W C -0.485 176.025 176.519 -0.014 0.000 1.364 103 W CA 0.289 57.627 57.345 -0.012 0.000 1.253 103 W CB 0.517 29.971 29.460 -0.008 0.000 1.215 103 W HN -0.247 nan 8.180 nan 0.000 0.561 104 R N 6.040 125.911 120.500 -1.047 0.000 2.686 104 R HA 0.241 4.581 4.340 0.000 0.000 0.283 104 R C -1.762 173.691 176.300 -1.411 0.000 0.978 104 R CA -2.043 53.483 56.100 -0.956 0.000 0.897 104 R CB 1.198 31.206 30.300 -0.486 0.000 1.192 104 R HN 0.223 nan 8.270 nan 0.000 0.457 105 P HA -0.183 nan 4.420 nan 0.000 0.217 105 P C 0.937 177.978 177.300 -0.432 0.000 1.151 105 P CA 1.711 64.522 63.100 -0.481 0.000 0.849 105 P CB 0.270 31.846 31.700 -0.206 0.000 0.787 106 A N -1.194 121.398 122.820 -0.381 0.000 2.168 106 A HA -0.050 4.270 4.320 0.000 0.000 0.215 106 A C 1.137 178.584 177.584 -0.227 0.000 1.152 106 A CA 0.238 52.131 52.037 -0.240 0.000 0.716 106 A CB -1.208 17.686 19.000 -0.177 0.000 0.794 106 A HN 0.138 nan 8.150 nan 0.000 0.465 107 I N 2.067 122.399 120.570 -0.396 0.000 2.683 107 I HA 0.022 4.192 4.170 0.000 0.000 0.286 107 I C 1.088 177.202 176.117 -0.005 0.000 1.175 107 I CA 0.234 61.393 61.300 -0.234 0.000 1.429 107 I CB 0.752 38.551 38.000 -0.336 0.000 1.371 107 I HN 0.372 nan 8.210 nan 0.000 0.569 108 T N 3.248 117.831 114.554 0.048 0.000 2.936 108 T HA 0.260 4.610 4.350 0.000 0.000 0.282 108 T C 0.812 175.589 174.700 0.127 0.000 1.003 108 T CA -0.893 61.273 62.100 0.110 0.000 1.005 108 T CB 1.687 70.610 68.868 0.091 0.000 1.097 108 T HN 0.432 nan 8.240 nan 0.000 0.532 109 L N 0.995 122.286 121.223 0.112 0.000 2.013 109 L HA -0.001 4.339 4.340 0.000 0.000 0.212 109 L C 2.691 179.639 176.870 0.131 0.000 1.073 109 L CA 2.037 56.897 54.840 0.034 0.000 0.753 109 L CB -0.959 41.020 42.059 -0.134 0.000 0.890 109 L HN 0.932 nan 8.230 nan 0.000 0.432 110 K N -0.994 119.571 120.400 0.274 0.000 2.074 110 K HA -0.268 4.052 4.320 0.000 0.000 0.209 110 K C 2.075 178.718 176.600 0.071 0.000 1.048 110 K CA 2.128 58.549 56.287 0.223 0.000 0.926 110 K CB -0.143 32.430 32.500 0.121 0.000 0.713 110 K HN 0.551 nan 8.250 nan 0.000 0.444 111 Q N 0.172 120.008 119.800 0.060 0.000 2.119 111 Q HA -0.113 4.227 4.340 0.000 0.000 0.201 111 Q C 2.189 178.211 176.000 0.038 0.000 0.972 111 Q CA 1.496 57.319 55.803 0.033 0.000 0.847 111 Q CB -0.074 28.680 28.738 0.026 0.000 0.903 111 Q HN 0.374 nan 8.270 nan 0.000 0.433 112 I N 0.428 121.028 120.570 0.049 0.000 2.127 112 I HA -0.271 3.900 4.170 0.000 0.000 0.241 112 I C 2.426 178.542 176.117 -0.002 0.000 1.075 112 I CA 1.307 62.617 61.300 0.018 0.000 1.334 112 I CB -0.540 37.450 38.000 -0.016 0.000 1.040 112 I HN 0.157 nan 8.210 nan 0.000 0.405 113 V N -0.808 119.117 119.914 0.019 0.000 2.427 113 V HA -0.197 3.923 4.120 0.000 0.000 0.248 113 V C 2.234 178.442 176.094 0.191 0.000 1.051 113 V CA 1.434 63.800 62.300 0.110 0.000 1.048 113 V CB -0.935 31.017 31.823 0.215 0.000 0.666 113 V HN 0.361 nan 8.190 nan 0.000 0.456 114 L N 1.254 122.515 121.223 0.064 0.000 2.141 114 L HA 0.039 4.380 4.340 0.000 0.000 0.209 114 L C 2.868 179.786 176.870 0.080 0.000 1.094 114 L CA 1.568 56.458 54.840 0.084 0.000 0.763 114 L CB -1.207 40.852 42.059 0.001 0.000 0.908 114 L HN 0.505 nan 8.230 nan 0.000 0.437 115 G N -0.357 108.468 108.800 0.042 0.000 2.418 115 G HA2 -0.194 3.766 3.960 0.000 0.000 0.217 115 G HA3 -0.194 3.766 3.960 0.000 0.000 0.217 115 G C 1.588 176.486 174.900 -0.003 0.000 1.158 115 G CA 0.904 46.015 45.100 0.018 0.000 0.771 115 G HN 0.185 nan 8.290 nan 0.000 0.545 116 V N 0.379 120.286 119.914 -0.011 0.000 2.307 116 V HA -0.220 3.900 4.120 0.000 0.000 0.245 116 V C 2.752 178.826 176.094 -0.034 0.000 1.045 116 V CA 2.195 64.462 62.300 -0.055 0.000 1.024 116 V CB -0.512 31.245 31.823 -0.109 0.000 0.651 116 V HN 0.464 nan 8.190 nan 0.000 0.449 117 Q N -0.263 119.575 119.800 0.063 0.000 2.096 117 Q HA -0.286 4.054 4.340 0.000 0.000 0.204 117 Q C 1.981 177.973 176.000 -0.013 0.000 0.982 117 Q CA 2.186 58.028 55.803 0.066 0.000 0.850 117 Q CB -0.142 28.749 28.738 0.255 0.000 0.901 117 Q HN 0.622 nan 8.270 nan 0.000 0.422 118 D N 0.310 120.719 120.400 0.016 0.000 2.144 118 D HA -0.150 4.490 4.640 0.000 0.000 0.199 118 D C 1.842 178.117 176.300 -0.042 0.000 0.984 118 D CA 0.585 54.587 54.000 0.004 0.000 0.834 118 D CB -0.176 40.638 40.800 0.024 0.000 0.955 118 D HN 0.208 nan 8.370 nan 0.000 0.465 119 L N 0.722 121.899 121.223 -0.076 0.000 2.191 119 L HA -0.116 4.224 4.340 0.000 0.000 0.212 119 L C 2.111 178.896 176.870 -0.140 0.000 1.103 119 L CA 1.058 55.841 54.840 -0.095 0.000 0.769 119 L CB -0.334 41.643 42.059 -0.137 0.000 0.908 119 L HN 0.019 nan 8.230 nan 0.000 0.438 120 L N -0.815 120.186 121.223 -0.370 0.000 1.970 120 L HA -0.241 4.100 4.340 0.000 0.000 0.212 120 L C 1.977 178.533 176.870 -0.524 0.000 1.071 120 L CA 1.928 56.268 54.840 -0.834 0.000 0.751 120 L CB -0.664 40.569 42.059 -1.376 0.000 0.889 120 L HN 0.256 nan 8.230 nan 0.000 0.432 121 D N -1.302 118.920 120.400 -0.296 0.000 2.340 121 D HA -0.046 4.594 4.640 0.000 0.000 0.220 121 D C 0.563 176.967 176.300 0.174 0.000 1.039 121 D CA 0.209 54.285 54.000 0.127 0.000 0.866 121 D CB 0.364 41.290 40.800 0.210 0.000 0.913 121 D HN -0.031 nan 8.370 nan 0.000 0.523 122 S N 0.409 116.161 115.700 0.086 0.000 2.112 122 S HA 0.378 4.848 4.470 0.000 0.000 0.151 122 S C -2.693 171.918 174.600 0.018 0.000 1.723 122 S CA -1.323 56.921 58.200 0.073 0.000 1.263 122 S CB 0.313 63.550 63.200 0.061 0.000 1.194 122 S HN -0.084 nan 8.310 nan 0.000 0.419 123 P HA 0.161 nan 4.420 nan 0.000 0.269 123 P C -0.556 176.659 177.300 -0.142 0.000 1.209 123 P CA -0.258 62.714 63.100 -0.214 0.000 0.776 123 P CB 0.347 31.567 31.700 -0.800 0.000 0.876 124 N N 3.652 122.318 118.700 -0.058 0.000 2.414 124 N HA 0.141 4.882 4.740 0.000 0.000 0.256 124 N C -1.609 173.904 175.510 0.005 0.000 1.029 124 N CA -2.477 50.564 53.050 -0.014 0.000 0.948 124 N CB 0.442 38.929 38.487 -0.000 0.000 1.102 124 N HN 0.161 nan 8.380 nan 0.000 0.496 125 P HA -0.078 nan 4.420 nan 0.000 0.220 125 P C 0.247 177.595 177.300 0.080 0.000 1.148 125 P CA 0.947 64.142 63.100 0.159 0.000 0.803 125 P CB 0.380 32.196 31.700 0.193 0.000 0.782 126 N N -0.264 118.454 118.700 0.030 0.000 2.571 126 N HA -0.017 4.723 4.740 0.000 0.000 0.189 126 N C 0.117 175.599 175.510 -0.046 0.000 1.154 126 N CA 0.722 53.767 53.050 -0.008 0.000 0.907 126 N CB -0.133 38.355 38.487 0.002 0.000 0.977 126 N HN 0.098 nan 8.380 nan 0.000 0.449 127 S N 1.437 117.101 115.700 -0.060 0.000 2.139 127 S HA 0.198 4.668 4.470 0.000 0.000 0.183 127 S C -2.631 171.871 174.600 -0.164 0.000 1.473 127 S CA -0.931 57.203 58.200 -0.110 0.000 1.263 127 S CB 1.598 64.739 63.200 -0.098 0.000 1.170 127 S HN 0.112 nan 8.310 nan 0.000 0.430 128 P HA 0.251 nan 4.420 nan 0.000 0.263 128 P C 0.413 177.547 177.300 -0.277 0.000 1.601 128 P CA -0.037 62.868 63.100 -0.324 0.000 1.161 128 P CB 0.682 31.886 31.700 -0.826 0.000 1.730 129 A N 3.213 125.856 122.820 -0.296 0.000 2.132 129 A HA -0.030 4.290 4.320 0.000 0.000 0.213 129 A C 1.113 178.596 177.584 -0.168 0.000 1.154 129 A CA 0.677 52.429 52.037 -0.474 0.000 0.753 129 A CB -0.162 18.214 19.000 -1.040 0.000 0.826 129 A HN 0.524 nan 8.150 nan 0.000 0.469 130 Q N -0.320 119.436 119.800 -0.073 0.000 2.303 130 Q HA 0.301 4.641 4.340 0.000 0.000 0.267 130 Q C 0.280 176.324 176.000 0.073 0.000 1.011 130 Q CA -0.328 55.488 55.803 0.022 0.000 0.740 130 Q CB 1.329 30.072 28.738 0.008 0.000 1.250 130 Q HN 0.484 nan 8.270 nan 0.000 0.458 131 E N 4.016 124.270 120.200 0.090 0.000 2.023 131 E HA -0.156 4.194 4.350 0.000 0.000 0.196 131 E C -0.968 175.753 176.600 0.201 0.000 1.003 131 E CA 1.686 58.169 56.400 0.138 0.000 0.809 131 E CB -0.097 29.664 29.700 0.103 0.000 0.755 131 E HN 0.581 nan 8.360 nan 0.000 0.449 132 P HA -0.144 nan 4.420 nan 0.000 0.215 132 P C 1.131 178.556 177.300 0.207 0.000 1.157 132 P CA 1.921 65.139 63.100 0.197 0.000 0.863 132 P CB -0.137 31.692 31.700 0.215 0.000 0.787 133 A N -0.707 122.144 122.820 0.052 0.000 1.883 133 A HA -0.187 4.133 4.320 0.000 0.000 0.217 133 A C 2.291 179.909 177.584 0.057 0.000 1.186 133 A CA 1.707 53.622 52.037 -0.204 0.000 0.624 133 A CB -2.009 16.572 19.000 -0.698 0.000 0.822 133 A HN 0.267 nan 8.150 nan 0.000 0.444 134 W N 0.511 121.764 121.300 -0.078 0.000 2.358 134 W HA -0.170 4.490 4.660 0.000 0.000 0.303 134 W C 2.453 178.995 176.519 0.040 0.000 1.208 134 W CA 2.041 59.357 57.345 -0.049 0.000 1.274 134 W CB -0.161 29.259 29.460 -0.066 0.000 1.138 134 W HN 0.321 nan 8.180 nan 0.000 0.515 135 R N 0.060 120.697 120.500 0.228 0.000 2.083 135 R HA -0.176 4.164 4.340 0.000 0.000 0.237 135 R C 2.301 178.554 176.300 -0.078 0.000 1.137 135 R CA 2.299 58.430 56.100 0.050 0.000 0.951 135 R CB -0.738 29.677 30.300 0.192 0.000 0.851 135 R HN 0.097 nan 8.270 nan 0.000 0.434 136 S N 0.272 116.008 115.700 0.059 0.000 2.356 136 S HA -0.153 4.317 4.470 0.000 0.000 0.223 136 S C 1.480 176.057 174.600 -0.038 0.000 1.032 136 S CA 1.331 59.588 58.200 0.095 0.000 1.005 136 S CB -0.448 62.938 63.200 0.311 0.000 0.867 136 S HN 0.410 nan 8.310 nan 0.000 0.449 137 F N 2.847 122.590 119.950 -0.346 0.000 2.120 137 F HA -0.246 4.281 4.527 0.000 0.000 0.300 137 F C 2.487 177.944 175.800 -0.571 0.000 1.095 137 F CA 1.749 59.293 58.000 -0.760 0.000 1.249 137 F CB -0.270 38.138 39.000 -0.986 0.000 0.995 137 F HN 0.310 nan 8.300 nan 0.000 0.480 138 S N -0.988 114.364 115.700 -0.581 0.000 2.486 138 S HA 0.134 4.604 4.470 0.000 0.000 0.220 138 S C 1.667 175.999 174.600 -0.447 0.000 1.011 138 S CA -0.030 57.776 58.200 -0.657 0.000 0.921 138 S CB 0.049 62.604 63.200 -1.075 0.000 0.785 138 S HN 0.365 nan 8.310 nan 0.000 0.517 139 R N 0.659 120.962 120.500 -0.327 0.000 2.507 139 R HA 0.353 4.693 4.340 0.000 0.000 0.230 139 R C -0.089 176.127 176.300 -0.139 0.000 0.897 139 R CA 0.176 56.157 56.100 -0.197 0.000 1.006 139 R CB -0.299 29.922 30.300 -0.131 0.000 1.341 139 R HN 0.516 nan 8.270 nan 0.000 0.604 140 N N 1.264 119.887 118.700 -0.129 0.000 2.716 140 N HA 0.077 4.818 4.740 0.000 0.000 0.245 140 N C 0.388 175.868 175.510 -0.051 0.000 1.495 140 N CA 0.009 53.017 53.050 -0.071 0.000 0.759 140 N CB 0.746 39.219 38.487 -0.022 0.000 1.261 140 N HN -0.254 nan 8.380 nan 0.000 0.515 141 K N 1.154 121.485 120.400 -0.116 0.000 2.152 141 K HA 0.010 4.330 4.320 0.000 0.000 0.206 141 K C 1.799 178.414 176.600 0.025 0.000 1.048 141 K CA 1.807 58.037 56.287 -0.095 0.000 0.933 141 K CB -0.049 32.328 32.500 -0.206 0.000 0.721 141 K HN 0.530 nan 8.250 nan 0.000 0.447 142 A N 0.706 123.521 122.820 -0.008 0.000 1.883 142 A HA -0.245 4.075 4.320 0.000 0.000 0.217 142 A C 2.158 179.745 177.584 0.005 0.000 1.186 142 A CA 1.999 54.034 52.037 -0.003 0.000 0.624 142 A CB -0.673 18.314 19.000 -0.022 0.000 0.822 142 A HN 0.584 nan 8.150 nan 0.000 0.444 143 E N -1.674 118.536 120.200 0.016 0.000 2.077 143 E HA -0.252 4.098 4.350 0.000 0.000 0.193 143 E C 1.871 178.491 176.600 0.033 0.000 0.989 143 E CA 1.499 57.904 56.400 0.010 0.000 0.800 143 E CB -0.357 29.360 29.700 0.028 0.000 0.746 143 E HN 0.708 nan 8.360 nan 0.000 0.452 144 Y N 1.803 122.104 120.300 0.001 0.000 2.145 144 Y HA -0.240 4.310 4.550 0.000 0.000 0.286 144 Y C 1.818 177.723 175.900 0.009 0.000 1.145 144 Y CA 2.264 60.416 58.100 0.086 0.000 1.148 144 Y CB -0.175 38.358 38.460 0.122 0.000 0.981 144 Y HN 0.099 nan 8.280 nan 0.000 0.507 145 D N 0.167 120.601 120.400 0.058 0.000 2.144 145 D HA -0.185 4.455 4.640 0.000 0.000 0.199 145 D C 2.053 178.236 176.300 -0.195 0.000 0.984 145 D CA 1.417 55.373 54.000 -0.074 0.000 0.834 145 D CB -0.330 40.479 40.800 0.015 0.000 0.955 145 D HN 0.379 nan 8.370 nan 0.000 0.465 146 K N 0.820 121.125 120.400 -0.158 0.000 2.057 146 K HA -0.137 4.183 4.320 0.000 0.000 0.207 146 K C 1.841 178.275 176.600 -0.276 0.000 1.049 146 K CA 0.998 57.178 56.287 -0.179 0.000 0.931 146 K CB 0.237 32.658 32.500 -0.131 0.000 0.714 146 K HN -0.057 nan 8.250 nan 0.000 0.440 147 K N 0.372 120.545 120.400 -0.379 0.000 2.057 147 K HA -0.101 4.219 4.320 0.000 0.000 0.207 147 K C 2.162 178.396 176.600 -0.609 0.000 1.049 147 K CA 1.136 57.077 56.287 -0.577 0.000 0.931 147 K CB -0.396 31.522 32.500 -0.969 0.000 0.714 147 K HN 0.046 nan 8.250 nan 0.000 0.440 148 V N 2.339 121.855 119.914 -0.664 0.000 2.295 148 V HA -0.236 3.885 4.120 0.000 0.000 0.246 148 V C 2.510 178.245 176.094 -0.598 0.000 1.049 148 V CA 1.544 63.338 62.300 -0.843 0.000 1.024 148 V CB -0.523 30.674 31.823 -1.044 0.000 0.648 148 V HN 0.203 nan 8.190 nan 0.000 0.447 149 L N -0.726 120.258 121.223 -0.398 0.000 2.042 149 L HA -0.218 4.122 4.340 0.000 0.000 0.210 149 L C 2.378 179.138 176.870 -0.183 0.000 1.076 149 L CA 1.599 56.298 54.840 -0.235 0.000 0.749 149 L CB -0.576 41.384 42.059 -0.164 0.000 0.893 149 L HN 0.305 nan 8.230 nan 0.000 0.432 150 L N -0.867 120.226 121.223 -0.216 0.000 2.156 150 L HA -0.191 4.149 4.340 0.000 0.000 0.208 150 L C 2.640 179.418 176.870 -0.154 0.000 1.095 150 L CA 0.960 55.697 54.840 -0.173 0.000 0.770 150 L CB -0.459 41.486 42.059 -0.190 0.000 0.914 150 L HN 0.355 nan 8.230 nan 0.000 0.439 151 Q N 0.339 120.017 119.800 -0.203 0.000 2.167 151 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 151 Q C 2.290 178.395 176.000 0.174 0.000 0.970 151 Q CA 1.382 57.133 55.803 -0.087 0.000 0.855 151 Q CB 0.018 28.605 28.738 -0.251 0.000 0.911 151 Q HN 0.499 nan 8.270 nan 0.000 0.438 152 A N 1.140 124.021 122.820 0.102 0.000 1.902 152 A HA -0.203 4.117 4.320 0.000 0.000 0.217 152 A C 1.918 179.577 177.584 0.124 0.000 1.181 152 A CA 1.610 53.794 52.037 0.245 0.000 0.623 152 A CB -0.326 18.761 19.000 0.144 0.000 0.818 152 A HN 0.335 nan 8.150 nan 0.000 0.443 153 K N -0.683 119.733 120.400 0.026 0.000 2.057 153 K HA -0.214 4.106 4.320 0.000 0.000 0.207 153 K C 2.370 178.947 176.600 -0.039 0.000 1.049 153 K CA 1.536 57.816 56.287 -0.012 0.000 0.931 153 K CB -0.202 32.271 32.500 -0.044 0.000 0.714 153 K HN 0.673 nan 8.250 nan 0.000 0.440 154 Q N 0.110 119.861 119.800 -0.081 0.000 2.112 154 Q HA -0.191 4.149 4.340 0.000 0.000 0.206 154 Q C 0.528 176.328 176.000 -0.333 0.000 0.987 154 Q CA 1.676 57.331 55.803 -0.246 0.000 0.858 154 Q CB 0.062 28.582 28.738 -0.363 0.000 0.905 154 Q HN 0.449 nan 8.270 nan 0.000 0.420 155 Y N 0.707 121.059 120.300 0.087 0.000 2.708 155 Y HA 0.191 4.742 4.550 0.000 0.000 0.287 155 Y C 0.208 176.077 175.900 -0.052 0.000 1.145 155 Y CA -0.653 57.478 58.100 0.052 0.000 1.249 155 Y CB 0.530 39.058 38.460 0.115 0.000 1.152 155 Y HN 0.038 nan 8.280 nan 0.000 0.532 156 S N 0.944 116.676 115.700 0.052 0.000 2.593 156 S HA -0.040 4.430 4.470 0.000 0.000 0.300 156 S C 0.419 175.026 174.600 0.012 0.000 1.267 156 S CA -0.830 57.382 58.200 0.021 0.000 1.065 156 S CB 0.406 63.611 63.200 0.008 0.000 0.807 156 S HN 0.533 nan 8.310 nan 0.000 0.499 157 K N 0.000 120.393 120.400 -0.011 0.000 2.780 157 K HA 0.000 4.320 4.320 0.000 0.000 0.191 157 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 157 K CB 0.000 32.491 32.500 -0.014 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543