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 1lqk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLTGLNHLTL AVADLPASIA FYRDLLGFRL EARWDQGAYL ELGSLWLCLS DATA SEQUENCE REPQYGGPAA DYTHYAFGIA AADFARFAAQ LRAHGVREWK QNRSEGDSFY DATA SEQUENCE FLDPDGHRLE AHVGDLRSRL AACRQAPYAG MRFA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 L N 2.667 123.893 121.223 0.005 0.000 2.379 2 L HA 0.615 4.956 4.340 0.001 0.000 0.269 2 L C 1.479 178.354 176.870 0.010 0.000 1.084 2 L CA -0.147 54.696 54.840 0.005 0.000 0.802 2 L CB 1.560 43.619 42.059 -0.001 0.000 1.175 2 L HN 0.857 nan 8.230 nan 0.000 0.448 3 T N -2.705 111.857 114.554 0.013 0.000 2.985 3 T HA 0.511 4.861 4.350 0.001 0.000 0.254 3 T C 0.565 175.278 174.700 0.021 0.000 1.021 3 T CA 0.195 62.306 62.100 0.018 0.000 0.957 3 T CB 0.705 69.588 68.868 0.024 0.000 1.047 3 T HN 0.932 nan 8.240 nan 0.000 0.511 4 G N 1.055 109.865 108.800 0.017 0.000 2.320 4 G HA2 0.300 4.261 3.960 0.001 0.000 0.274 4 G HA3 0.300 4.261 3.960 0.001 0.000 0.274 4 G C -1.990 172.918 174.900 0.013 0.000 1.324 4 G CA -0.667 44.445 45.100 0.020 0.000 0.957 4 G HN 0.472 nan 8.290 nan 0.000 0.481 5 L N 1.654 122.889 121.223 0.020 0.000 2.319 5 L HA 0.496 4.837 4.340 0.001 0.000 0.280 5 L C 1.427 178.319 176.870 0.036 0.000 1.099 5 L CA -0.123 54.721 54.840 0.006 0.000 0.828 5 L CB 0.973 43.042 42.059 0.016 0.000 1.150 5 L HN 0.720 nan 8.230 nan 0.000 0.442 6 N N 2.784 121.487 118.700 0.005 0.000 2.349 6 N HA 0.007 4.748 4.740 0.001 0.000 0.180 6 N C -0.458 175.151 175.510 0.165 0.000 1.024 6 N CA 0.589 53.702 53.050 0.104 0.000 0.869 6 N CB 0.354 38.897 38.487 0.094 0.000 1.022 6 N HN 0.818 nan 8.380 nan 0.000 0.433 7 H N -1.352 117.625 119.070 -0.155 0.000 3.003 7 H HA 0.327 4.883 4.556 0.001 0.000 0.327 7 H C -1.823 173.329 175.328 -0.294 0.000 1.353 7 H CA -0.844 55.005 56.048 -0.332 0.000 1.142 7 H CB 0.831 29.969 29.762 -1.039 0.000 1.864 7 H HN -0.009 nan 8.280 nan 0.000 0.529 8 L N 1.403 122.522 121.223 -0.173 0.000 2.333 8 L HA 0.552 4.893 4.340 0.001 0.000 0.280 8 L C -0.809 175.923 176.870 -0.230 0.000 1.004 8 L CA 0.122 54.821 54.840 -0.236 0.000 0.820 8 L CB 1.962 43.893 42.059 -0.213 0.000 1.247 8 L HN 0.798 nan 8.230 nan 0.000 0.416 9 T N 6.346 120.755 114.554 -0.241 0.000 2.792 9 T HA 0.614 4.965 4.350 0.001 0.000 0.280 9 T C -0.521 174.015 174.700 -0.273 0.000 0.990 9 T CA -0.309 61.674 62.100 -0.195 0.000 0.960 9 T CB 0.961 69.772 68.868 -0.096 0.000 0.939 9 T HN 0.461 nan 8.240 nan 0.000 0.439 10 L N 2.507 123.549 121.223 -0.302 0.000 2.313 10 L HA 0.707 5.047 4.340 0.001 0.000 0.283 10 L C 0.577 177.312 176.870 -0.224 0.000 1.013 10 L CA -1.284 53.332 54.840 -0.374 0.000 0.816 10 L CB 1.464 43.201 42.059 -0.537 0.000 1.236 10 L HN 0.687 nan 8.230 nan 0.000 0.419 11 A N 3.366 126.052 122.820 -0.224 0.000 2.477 11 A HA 0.543 4.864 4.320 0.001 0.000 0.246 11 A C -0.165 177.327 177.584 -0.153 0.000 1.078 11 A CA -0.247 51.573 52.037 -0.361 0.000 0.770 11 A CB 0.416 18.890 19.000 -0.876 0.000 1.011 11 A HN 0.627 nan 8.150 nan 0.000 0.494 12 V N -0.534 119.331 119.914 -0.081 0.000 2.686 12 V HA 0.741 4.861 4.120 0.001 0.000 0.306 12 V C 0.493 176.643 176.094 0.094 0.000 1.065 12 V CA -0.090 62.271 62.300 0.102 0.000 0.894 12 V CB 0.972 32.832 31.823 0.061 0.000 1.004 12 V HN 1.374 nan 8.190 nan 0.000 0.424 13 A N 2.442 125.365 122.820 0.173 0.000 1.970 13 A HA 0.147 4.467 4.320 0.001 0.000 0.216 13 A C 0.986 178.595 177.584 0.043 0.000 1.170 13 A CA 1.565 53.668 52.037 0.111 0.000 0.645 13 A CB -0.219 18.842 19.000 0.102 0.000 0.816 13 A HN 0.981 nan 8.150 nan 0.000 0.447 14 D N -0.330 120.092 120.400 0.036 0.000 2.404 14 D HA 0.286 4.926 4.640 0.001 0.000 0.267 14 D C 0.650 176.956 176.300 0.010 0.000 1.194 14 D CA -0.509 53.500 54.000 0.015 0.000 0.910 14 D CB 0.782 41.592 40.800 0.018 0.000 1.090 14 D HN 0.020 nan 8.370 nan 0.000 0.511 15 L N 5.477 126.687 121.223 -0.022 0.000 2.042 15 L HA 0.067 4.408 4.340 0.001 0.000 0.210 15 L C -1.073 175.786 176.870 -0.018 0.000 1.076 15 L CA 1.963 56.774 54.840 -0.048 0.000 0.749 15 L CB -0.983 41.002 42.059 -0.124 0.000 0.893 15 L HN 0.259 nan 8.230 nan 0.000 0.432 16 P HA -0.161 nan 4.420 nan 0.000 0.215 16 P C 1.570 178.897 177.300 0.045 0.000 1.153 16 P CA 2.080 65.188 63.100 0.013 0.000 0.853 16 P CB -0.214 31.492 31.700 0.010 0.000 0.788 17 A N -0.802 122.047 122.820 0.047 0.000 1.902 17 A HA -0.158 4.163 4.320 0.001 0.000 0.217 17 A C 2.354 180.008 177.584 0.115 0.000 1.181 17 A CA 2.117 54.197 52.037 0.071 0.000 0.623 17 A CB -1.493 17.535 19.000 0.047 0.000 0.818 17 A HN 0.121 nan 8.150 nan 0.000 0.443 18 S N -0.249 115.522 115.700 0.117 0.000 2.368 18 S HA -0.066 4.405 4.470 0.001 0.000 0.224 18 S C 1.798 176.573 174.600 0.292 0.000 1.029 18 S CA 1.310 59.639 58.200 0.215 0.000 0.988 18 S CB -0.455 62.857 63.200 0.186 0.000 0.838 18 S HN 0.536 nan 8.310 nan 0.000 0.462 19 I N 1.804 122.471 120.570 0.162 0.000 2.179 19 I HA -0.240 3.931 4.170 0.001 0.000 0.242 19 I C 2.697 178.912 176.117 0.164 0.000 1.088 19 I CA 1.177 62.564 61.300 0.145 0.000 1.357 19 I CB -0.482 37.557 38.000 0.066 0.000 1.051 19 I HN 0.264 nan 8.210 nan 0.000 0.409 20 A N 0.496 123.398 122.820 0.137 0.000 1.908 20 A HA -0.267 4.054 4.320 0.001 0.000 0.218 20 A C 2.244 179.904 177.584 0.126 0.000 1.181 20 A CA 1.584 53.690 52.037 0.113 0.000 0.627 20 A CB -0.987 18.070 19.000 0.096 0.000 0.818 20 A HN 0.459 nan 8.150 nan 0.000 0.445 21 F N -0.815 119.133 119.950 -0.004 0.000 2.075 21 F HA -0.174 4.353 4.527 0.000 0.000 0.297 21 F C 2.178 177.895 175.800 -0.139 0.000 1.113 21 F CA 1.928 59.868 58.000 -0.100 0.000 1.218 21 F CB -0.430 38.469 39.000 -0.169 0.000 0.984 21 F HN 0.294 nan 8.300 nan 0.000 0.472 22 Y N -0.038 120.374 120.300 0.187 0.000 2.242 22 Y HA -0.144 4.406 4.550 0.000 0.000 0.291 22 Y C 2.779 178.708 175.900 0.049 0.000 1.137 22 Y CA 1.821 59.901 58.100 -0.034 0.000 1.181 22 Y CB -0.530 37.734 38.460 -0.327 0.000 0.989 22 Y HN 0.008 nan 8.280 nan 0.000 0.527 23 R N 0.308 120.926 120.500 0.198 0.000 2.052 23 R HA -0.122 4.218 4.340 0.001 0.000 0.226 23 R C 1.379 177.733 176.300 0.090 0.000 1.145 23 R CA 1.902 58.107 56.100 0.176 0.000 0.952 23 R CB -0.179 30.204 30.300 0.138 0.000 0.847 23 R HN 0.218 nan 8.270 nan 0.000 0.431 24 D N 0.437 120.855 120.400 0.031 0.000 2.183 24 D HA -0.102 4.539 4.640 0.001 0.000 0.205 24 D C 1.807 178.045 176.300 -0.103 0.000 0.962 24 D CA 0.650 54.639 54.000 -0.018 0.000 0.849 24 D CB 0.030 40.824 40.800 -0.011 0.000 0.978 24 D HN 0.168 nan 8.370 nan 0.000 0.488 25 L N 0.201 121.301 121.223 -0.205 0.000 2.145 25 L HA 0.106 4.446 4.340 0.001 0.000 0.201 25 L C 1.931 178.640 176.870 -0.268 0.000 1.075 25 L CA 1.163 55.782 54.840 -0.368 0.000 0.773 25 L CB -0.150 41.544 42.059 -0.609 0.000 0.936 25 L HN -0.070 nan 8.230 nan 0.000 0.451 26 L N -1.257 119.863 121.223 -0.171 0.000 2.529 26 L HA 0.316 4.656 4.340 0.001 0.000 0.223 26 L C 1.371 178.338 176.870 0.162 0.000 1.113 26 L CA 0.666 55.550 54.840 0.073 0.000 0.861 26 L CB -0.337 41.843 42.059 0.201 0.000 1.012 26 L HN 0.501 nan 8.230 nan 0.000 0.461 27 G N -0.070 108.814 108.800 0.139 0.000 2.141 27 G HA2 -0.271 3.689 3.960 0.001 0.000 0.231 27 G HA3 -0.271 3.689 3.960 0.001 0.000 0.231 27 G C 0.083 175.047 174.900 0.107 0.000 0.984 27 G CA -0.517 44.637 45.100 0.090 0.000 0.660 27 G HN 0.100 nan 8.290 nan 0.000 0.525 28 F N 0.748 120.717 119.950 0.032 0.000 2.506 28 F HA 0.448 4.976 4.527 0.000 0.000 0.351 28 F C 1.304 177.137 175.800 0.055 0.000 1.136 28 F CA -0.030 58.000 58.000 0.051 0.000 1.298 28 F CB 0.595 39.656 39.000 0.100 0.000 1.145 28 F HN 0.157 nan 8.300 nan 0.000 0.593 29 R N 3.233 123.859 120.500 0.211 0.000 2.254 29 R HA 0.431 4.772 4.340 0.001 0.000 0.318 29 R C -1.181 175.224 176.300 0.176 0.000 1.031 29 R CA -0.964 55.224 56.100 0.147 0.000 0.905 29 R CB 0.624 30.973 30.300 0.081 0.000 1.050 29 R HN 0.624 nan 8.270 nan 0.000 0.456 30 L N 4.546 125.857 121.223 0.147 0.000 2.361 30 L HA 0.151 4.491 4.340 0.001 0.000 0.278 30 L C 0.447 177.392 176.870 0.126 0.000 1.113 30 L CA 0.666 55.593 54.840 0.144 0.000 0.849 30 L CB 1.111 43.240 42.059 0.116 0.000 1.155 30 L HN 0.765 nan 8.230 nan 0.000 0.452 31 E N 4.256 124.547 120.200 0.152 0.000 2.290 31 E HA 0.371 4.721 4.350 0.001 0.000 0.197 31 E C -0.180 176.509 176.600 0.148 0.000 0.948 31 E CA 0.647 57.121 56.400 0.124 0.000 0.895 31 E CB 0.693 30.451 29.700 0.098 0.000 0.865 31 E HN 0.669 nan 8.360 nan 0.000 0.486 32 A N 0.815 123.760 122.820 0.209 0.000 2.589 32 A HA 0.685 5.005 4.320 0.001 0.000 0.296 32 A C -1.103 176.611 177.584 0.217 0.000 1.062 32 A CA -0.650 51.511 52.037 0.208 0.000 0.686 32 A CB 1.839 20.988 19.000 0.249 0.000 1.282 32 A HN 0.023 nan 8.150 nan 0.000 0.404 33 R N 0.822 121.446 120.500 0.207 0.000 2.621 33 R HA 0.677 5.017 4.340 0.001 0.000 0.284 33 R C -1.542 174.910 176.300 0.253 0.000 0.998 33 R CA -0.461 55.719 56.100 0.134 0.000 0.895 33 R CB 1.413 31.741 30.300 0.048 0.000 1.195 33 R HN 1.115 nan 8.270 nan 0.000 0.450 34 W N 2.621 123.867 121.300 -0.089 0.000 3.039 34 W HA 0.477 5.137 4.660 0.000 0.000 0.354 34 W C -0.354 176.132 176.519 -0.055 0.000 1.206 34 W CA -0.754 56.548 57.345 -0.070 0.000 1.134 34 W CB 0.387 29.794 29.460 -0.088 0.000 1.493 34 W HN 0.360 nan 8.180 nan 0.000 0.591 35 D N -0.194 120.266 120.400 0.100 0.000 2.310 35 D HA -0.131 4.510 4.640 0.001 0.000 0.212 35 D C 1.234 177.413 176.300 -0.202 0.000 0.965 35 D CA 1.348 55.326 54.000 -0.038 0.000 0.879 35 D CB 0.103 40.934 40.800 0.053 0.000 0.921 35 D HN 0.479 nan 8.370 nan 0.000 0.510 36 Q N -0.527 119.011 119.800 -0.437 0.000 2.159 36 Q HA 0.432 4.772 4.340 0.001 0.000 0.217 36 Q C 0.592 176.054 176.000 -0.896 0.000 0.818 36 Q CA -0.232 55.310 55.803 -0.434 0.000 1.008 36 Q CB 2.113 30.832 28.738 -0.033 0.000 1.148 36 Q HN 0.116 nan 8.270 nan 0.000 0.491 37 G N 0.340 108.124 108.800 -1.693 0.000 2.340 37 G HA2 0.615 4.575 3.960 0.001 0.000 0.299 37 G HA3 0.615 4.575 3.960 0.001 0.000 0.299 37 G C -2.035 171.863 174.900 -1.670 0.000 1.291 37 G CA -0.083 44.017 45.100 -1.666 0.000 0.841 37 G HN 0.124 nan 8.290 nan 0.000 0.500 38 A N -1.116 121.086 122.820 -1.030 0.000 2.594 38 A HA 0.817 5.137 4.320 0.001 0.000 0.295 38 A C -1.956 175.645 177.584 0.028 0.000 1.071 38 A CA -0.615 51.206 52.037 -0.360 0.000 0.685 38 A CB 1.056 19.953 19.000 -0.172 0.000 1.285 38 A HN 0.983 nan 8.150 nan 0.000 0.405 39 Y N 0.646 121.135 120.300 0.316 0.000 2.341 39 Y HA 0.635 5.186 4.550 0.000 0.000 0.338 39 Y C -0.497 175.539 175.900 0.227 0.000 0.965 39 Y CA -0.825 57.481 58.100 0.343 0.000 1.108 39 Y CB 1.903 40.579 38.460 0.360 0.000 1.180 39 Y HN 0.567 nan 8.280 nan 0.000 0.458 40 L N 2.395 123.871 121.223 0.422 0.000 2.327 40 L HA 0.577 4.917 4.340 0.001 0.000 0.258 40 L C -0.823 176.287 176.870 0.399 0.000 1.024 40 L CA -0.855 54.188 54.840 0.339 0.000 0.825 40 L CB 2.468 44.692 42.059 0.276 0.000 1.386 40 L HN 0.558 nan 8.230 nan 0.000 0.417 41 E N 0.993 121.393 120.200 0.333 0.000 2.314 41 E HA 0.679 5.029 4.350 0.001 0.000 0.272 41 E C -1.951 174.673 176.600 0.040 0.000 0.884 41 E CA -0.750 55.777 56.400 0.213 0.000 0.753 41 E CB 2.510 32.261 29.700 0.085 0.000 1.213 41 E HN 0.492 nan 8.360 nan 0.000 0.432 42 L N 4.988 126.122 121.223 -0.148 0.000 2.457 42 L HA 0.566 4.906 4.340 0.001 0.000 0.266 42 L C 0.259 177.008 176.870 -0.202 0.000 0.979 42 L CA 0.767 55.340 54.840 -0.446 0.000 0.857 42 L CB 1.116 42.423 42.059 -1.253 0.000 1.213 42 L HN 0.815 nan 8.230 nan 0.000 0.418 43 G N 3.387 112.110 108.800 -0.127 0.000 2.622 43 G HA2 -0.417 3.544 3.960 0.001 0.000 0.307 43 G HA3 -0.417 3.544 3.960 0.001 0.000 0.307 43 G C 0.816 175.708 174.900 -0.013 0.000 1.226 43 G CA 0.841 45.908 45.100 -0.055 0.000 0.997 43 G HN 1.411 nan 8.290 nan 0.000 0.551 44 S N -0.285 115.426 115.700 0.018 0.000 2.558 44 S HA 0.423 4.893 4.470 0.001 0.000 0.217 44 S C 1.048 175.711 174.600 0.104 0.000 0.975 44 S CA 1.128 59.359 58.200 0.051 0.000 0.912 44 S CB 0.234 63.466 63.200 0.054 0.000 0.776 44 S HN 1.432 nan 8.310 nan 0.000 0.526 45 L N 2.808 124.097 121.223 0.111 0.000 2.361 45 L HA 0.463 4.804 4.340 0.001 0.000 0.278 45 L C -0.533 176.514 176.870 0.295 0.000 1.113 45 L CA -0.690 54.269 54.840 0.197 0.000 0.849 45 L CB 0.170 42.353 42.059 0.206 0.000 1.155 45 L HN 0.489 nan 8.230 nan 0.000 0.452 46 W N 7.798 129.162 121.300 0.106 0.000 2.316 46 W HA 0.460 5.120 4.660 0.001 0.000 0.308 46 W C -1.670 174.932 176.519 0.138 0.000 1.106 46 W CA -1.406 55.995 57.345 0.093 0.000 1.262 46 W CB 0.908 30.381 29.460 0.022 0.000 1.233 46 W HN 0.520 nan 8.180 nan 0.000 0.447 47 L N 7.878 129.358 121.223 0.428 0.000 2.307 47 L HA 0.554 4.895 4.340 0.001 0.000 0.284 47 L C -0.996 175.972 176.870 0.164 0.000 1.023 47 L CA -0.320 54.609 54.840 0.149 0.000 0.810 47 L CB 1.131 43.205 42.059 0.024 0.000 1.231 47 L HN 0.436 nan 8.230 nan 0.000 0.423 48 C N 5.817 125.115 119.300 -0.004 0.000 2.322 48 C HA 0.572 5.032 4.460 0.001 0.000 0.324 48 C C -0.072 174.886 174.990 -0.054 0.000 1.284 48 C CA -1.136 57.960 59.018 0.130 0.000 1.606 48 C CB 0.432 28.254 27.740 0.137 0.000 2.251 48 C HN 0.672 nan 8.230 nan 0.000 0.502 49 L N 2.844 124.012 121.223 -0.090 0.000 2.282 49 L HA 0.538 4.879 4.340 0.001 0.000 0.288 49 L C 0.348 177.086 176.870 -0.220 0.000 1.033 49 L CA 0.222 54.953 54.840 -0.181 0.000 0.807 49 L CB 1.345 43.292 42.059 -0.186 0.000 1.209 49 L HN 0.684 nan 8.230 nan 0.000 0.423 50 S N 3.841 119.433 115.700 -0.179 0.000 2.530 50 S HA 0.322 4.793 4.470 0.001 0.000 0.322 50 S C -0.211 174.285 174.600 -0.172 0.000 1.085 50 S CA -0.788 57.310 58.200 -0.171 0.000 1.096 50 S CB 0.723 63.863 63.200 -0.100 0.000 0.988 50 S HN 0.614 nan 8.310 nan 0.000 0.466 51 R N 2.971 123.352 120.500 -0.198 0.000 2.484 51 R HA 0.100 4.440 4.340 0.001 0.000 0.293 51 R C -0.630 175.616 176.300 -0.090 0.000 1.023 51 R CA 0.307 56.323 56.100 -0.140 0.000 1.037 51 R CB 0.272 30.476 30.300 -0.161 0.000 0.951 51 R HN 0.625 nan 8.270 nan 0.000 0.418 52 E N 6.096 126.260 120.200 -0.060 0.000 2.518 52 E HA 0.319 4.670 4.350 0.001 0.000 0.240 52 E C -2.533 174.090 176.600 0.038 0.000 0.996 52 E CA -2.289 54.089 56.400 -0.036 0.000 0.768 52 E CB 1.282 30.899 29.700 -0.139 0.000 1.329 52 E HN 0.407 nan 8.360 nan 0.000 0.408 53 P HA 0.020 nan 4.420 nan 0.000 0.266 53 P C -0.571 176.766 177.300 0.061 0.000 1.195 53 P CA 0.374 63.496 63.100 0.037 0.000 0.768 53 P CB 0.626 32.337 31.700 0.019 0.000 0.838 54 Q N -1.375 118.457 119.800 0.053 0.000 2.348 54 Q HA -0.274 4.067 4.340 0.001 0.000 0.221 54 Q C -0.232 175.813 176.000 0.074 0.000 0.735 54 Q CA 0.918 56.746 55.803 0.043 0.000 1.351 54 Q CB -2.768 25.987 28.738 0.029 0.000 1.640 54 Q HN 0.521 nan 8.270 nan 0.000 0.667 55 Y N 0.153 120.438 120.300 -0.025 0.000 2.632 55 Y HA 0.355 4.906 4.550 0.000 0.000 0.329 55 Y C 1.363 177.234 175.900 -0.048 0.000 1.174 55 Y CA 0.842 58.924 58.100 -0.030 0.000 1.469 55 Y CB 0.654 39.102 38.460 -0.021 0.000 1.242 55 Y HN 0.111 nan 8.280 nan 0.000 0.540 56 G N 3.294 111.756 108.800 -0.563 0.000 3.233 56 G HA2 0.438 4.398 3.960 0.001 0.000 0.234 56 G HA3 0.438 4.398 3.960 0.001 0.000 0.234 56 G C 0.451 174.923 174.900 -0.715 0.000 1.137 56 G CA 0.212 45.018 45.100 -0.490 0.000 0.763 56 G HN 1.343 nan 8.290 nan 0.000 0.549 57 G N 0.330 108.238 108.800 -1.487 0.000 2.707 57 G HA2 0.007 3.968 3.960 0.001 0.000 0.686 57 G HA3 0.007 3.968 3.960 0.001 0.000 0.686 57 G C -2.652 171.888 174.900 -0.598 0.000 1.315 57 G CA -0.483 44.001 45.100 -1.028 0.000 0.832 57 G HN 0.304 nan 8.290 nan 0.000 0.573 58 P HA 0.590 nan 4.420 nan 0.000 0.276 58 P C 0.447 177.653 177.300 -0.156 0.000 1.252 58 P CA 0.429 63.454 63.100 -0.126 0.000 0.802 58 P CB 0.979 32.653 31.700 -0.044 0.000 1.035 59 A N 1.169 123.926 122.820 -0.105 0.000 2.267 59 A HA 0.545 4.865 4.320 0.001 0.000 0.271 59 A C 0.284 177.799 177.584 -0.114 0.000 1.131 59 A CA -0.218 51.756 52.037 -0.105 0.000 0.818 59 A CB -0.562 18.391 19.000 -0.078 0.000 1.118 59 A HN 0.593 nan 8.150 nan 0.000 0.501 60 A N 0.611 123.367 122.820 -0.108 0.000 2.350 60 A HA 0.552 4.873 4.320 0.001 0.000 0.293 60 A C -0.277 177.233 177.584 -0.122 0.000 1.231 60 A CA 0.238 52.206 52.037 -0.115 0.000 0.883 60 A CB -0.719 18.225 19.000 -0.093 0.000 1.133 60 A HN 0.952 nan 8.150 nan 0.000 0.533 61 D N -0.349 119.973 120.400 -0.130 0.000 2.768 61 D HA 0.192 4.832 4.640 0.001 0.000 0.327 61 D C -0.334 175.951 176.300 -0.026 0.000 1.302 61 D CA -0.493 53.429 54.000 -0.129 0.000 0.897 61 D CB 0.315 41.061 40.800 -0.091 0.000 1.420 61 D HN 0.273 nan 8.370 nan 0.000 0.494 62 Y N -0.473 119.797 120.300 -0.050 0.000 2.470 62 Y HA 0.187 4.737 4.550 0.000 0.000 0.284 62 Y C 0.426 176.347 175.900 0.035 0.000 1.188 62 Y CA -0.513 57.599 58.100 0.020 0.000 1.269 62 Y CB 0.671 39.193 38.460 0.102 0.000 1.094 62 Y HN 0.210 nan 8.280 nan 0.000 0.518 63 T N 2.779 117.359 114.554 0.043 0.000 2.902 63 T HA 0.005 4.355 4.350 0.001 0.000 0.301 63 T C -0.261 174.282 174.700 -0.262 0.000 1.012 63 T CA 0.471 62.513 62.100 -0.096 0.000 1.151 63 T CB -0.089 68.718 68.868 -0.101 0.000 0.946 63 T HN 0.441 nan 8.240 nan 0.000 0.542 64 H N 0.824 119.577 119.070 -0.528 0.000 3.003 64 H HA 0.281 4.837 4.556 0.000 0.000 0.327 64 H C -2.115 172.813 175.328 -0.666 0.000 1.353 64 H CA -1.131 54.478 56.048 -0.732 0.000 1.142 64 H CB 0.573 30.177 29.762 -0.263 0.000 1.864 64 H HN 0.622 nan 8.280 nan 0.000 0.529 65 Y N 0.377 120.683 120.300 0.009 0.000 2.326 65 Y HA 0.661 5.212 4.550 0.001 0.000 0.331 65 Y C 0.001 175.686 175.900 -0.359 0.000 0.962 65 Y CA -0.901 57.075 58.100 -0.205 0.000 1.167 65 Y CB 2.105 40.443 38.460 -0.204 0.000 1.148 65 Y HN 0.845 nan 8.280 nan 0.000 0.463 66 A N 4.390 127.092 122.820 -0.195 0.000 2.304 66 A HA 0.817 5.138 4.320 0.001 0.000 0.323 66 A C -1.247 176.194 177.584 -0.238 0.000 1.195 66 A CA -0.567 51.370 52.037 -0.167 0.000 0.826 66 A CB 0.318 19.339 19.000 0.035 0.000 1.184 66 A HN 0.700 nan 8.150 nan 0.000 0.496 67 F N 1.311 121.427 119.950 0.278 0.000 2.458 67 F HA 0.585 5.113 4.527 0.001 0.000 0.330 67 F C 1.214 177.105 175.800 0.152 0.000 1.082 67 F CA -0.557 57.572 58.000 0.215 0.000 0.995 67 F CB 1.883 41.032 39.000 0.247 0.000 1.170 67 F HN 0.684 nan 8.300 nan 0.000 0.478 68 G N 1.591 110.557 108.800 0.276 0.000 2.507 68 G HA2 0.551 4.511 3.960 0.001 0.000 0.271 68 G HA3 0.551 4.511 3.960 0.001 0.000 0.271 68 G C -1.362 173.579 174.900 0.068 0.000 1.189 68 G CA -0.411 44.779 45.100 0.150 0.000 0.859 68 G HN 0.731 nan 8.290 nan 0.000 0.542 69 I N -0.122 120.464 120.570 0.026 0.000 2.841 69 I HA 0.607 4.778 4.170 0.001 0.000 0.298 69 I C 0.050 176.165 176.117 -0.003 0.000 1.304 69 I CA -1.077 60.211 61.300 -0.020 0.000 1.019 69 I CB 1.964 39.922 38.000 -0.070 0.000 1.282 69 I HN 0.748 nan 8.210 nan 0.000 0.432 70 A N 4.544 127.361 122.820 -0.004 0.000 2.425 70 A HA 0.568 4.889 4.320 0.001 0.000 0.249 70 A C 1.256 178.855 177.584 0.025 0.000 1.084 70 A CA 0.454 52.491 52.037 -0.001 0.000 0.781 70 A CB 0.850 19.850 19.000 -0.001 0.000 1.019 70 A HN 1.174 nan 8.150 nan 0.000 0.490 71 A N 2.275 125.094 122.820 -0.000 0.000 1.927 71 A HA -0.011 4.309 4.320 0.001 0.000 0.220 71 A C 2.285 179.905 177.584 0.061 0.000 1.185 71 A CA 2.630 54.672 52.037 0.009 0.000 0.639 71 A CB -0.991 17.992 19.000 -0.028 0.000 0.820 71 A HN 1.805 nan 8.150 nan 0.000 0.451 72 A N -1.165 121.679 122.820 0.040 0.000 2.121 72 A HA -0.062 4.259 4.320 0.001 0.000 0.218 72 A C 1.501 179.118 177.584 0.055 0.000 1.154 72 A CA 1.610 53.672 52.037 0.041 0.000 0.679 72 A CB -0.250 18.762 19.000 0.021 0.000 0.795 72 A HN 0.473 nan 8.150 nan 0.000 0.458 73 D N -2.069 118.371 120.400 0.066 0.000 2.389 73 D HA 0.081 4.722 4.640 0.001 0.000 0.206 73 D C 1.253 177.603 176.300 0.084 0.000 1.055 73 D CA -0.037 53.996 54.000 0.056 0.000 0.856 73 D CB -0.151 40.666 40.800 0.028 0.000 0.957 73 D HN 0.415 nan 8.370 nan 0.000 0.509 74 F N 2.684 122.629 119.950 -0.008 0.000 2.069 74 F HA -0.243 4.285 4.527 0.001 0.000 0.298 74 F C 2.236 178.045 175.800 0.016 0.000 1.113 74 F CA 1.931 59.935 58.000 0.007 0.000 1.214 74 F CB -0.152 38.845 39.000 -0.005 0.000 0.978 74 F HN -0.042 nan 8.300 nan 0.000 0.474 75 A N 1.265 124.114 122.820 0.048 0.000 1.902 75 A HA -0.219 4.102 4.320 0.001 0.000 0.217 75 A C 2.330 179.804 177.584 -0.184 0.000 1.181 75 A CA 1.935 53.931 52.037 -0.069 0.000 0.623 75 A CB -0.913 18.123 19.000 0.059 0.000 0.818 75 A HN 0.611 nan 8.150 nan 0.000 0.443 76 R N -1.927 118.510 120.500 -0.104 0.000 2.115 76 R HA -0.066 4.275 4.340 0.001 0.000 0.226 76 R C 2.012 178.206 176.300 -0.176 0.000 1.100 76 R CA 1.564 57.597 56.100 -0.112 0.000 0.980 76 R CB -0.769 29.501 30.300 -0.050 0.000 0.875 76 R HN 0.402 nan 8.270 nan 0.000 0.445 77 F N 2.288 122.034 119.950 -0.340 0.000 2.075 77 F HA -0.079 4.449 4.527 0.000 0.000 0.297 77 F C 2.517 177.904 175.800 -0.689 0.000 1.113 77 F CA 1.841 59.582 58.000 -0.431 0.000 1.218 77 F CB -0.418 38.353 39.000 -0.382 0.000 0.984 77 F HN 0.144 nan 8.300 nan 0.000 0.472 78 A N 0.361 122.664 122.820 -0.861 0.000 1.902 78 A HA -0.093 4.228 4.320 0.001 0.000 0.217 78 A C 2.375 179.446 177.584 -0.854 0.000 1.181 78 A CA 1.851 53.037 52.037 -1.418 0.000 0.623 78 A CB -1.594 16.681 19.000 -1.208 0.000 0.818 78 A HN 0.529 nan 8.150 nan 0.000 0.443 79 A N -0.841 121.681 122.820 -0.496 0.000 1.933 79 A HA -0.203 4.117 4.320 0.001 0.000 0.218 79 A C 2.202 179.624 177.584 -0.271 0.000 1.175 79 A CA 1.774 53.637 52.037 -0.291 0.000 0.628 79 A CB -0.554 18.336 19.000 -0.183 0.000 0.814 79 A HN 0.687 nan 8.150 nan 0.000 0.444 80 Q N -0.876 118.722 119.800 -0.336 0.000 2.050 80 Q HA -0.162 4.178 4.340 0.001 0.000 0.202 80 Q C 1.813 177.681 176.000 -0.220 0.000 0.980 80 Q CA 1.590 57.247 55.803 -0.242 0.000 0.840 80 Q CB -0.184 28.377 28.738 -0.295 0.000 0.898 80 Q HN 0.476 nan 8.270 nan 0.000 0.424 81 L N 0.550 121.469 121.223 -0.506 0.000 2.109 81 L HA -0.086 4.254 4.340 0.001 0.000 0.207 81 L C 2.442 179.267 176.870 -0.074 0.000 1.086 81 L CA 1.477 56.096 54.840 -0.368 0.000 0.760 81 L CB -0.379 41.303 42.059 -0.628 0.000 0.910 81 L HN 0.130 nan 8.230 nan 0.000 0.437 82 R N -0.852 119.593 120.500 -0.091 0.000 2.081 82 R HA -0.132 4.208 4.340 0.001 0.000 0.235 82 R C 2.270 178.576 176.300 0.009 0.000 1.131 82 R CA 1.352 57.471 56.100 0.032 0.000 0.960 82 R CB -0.570 29.739 30.300 0.015 0.000 0.856 82 R HN 0.372 nan 8.270 nan 0.000 0.436 83 A N 0.350 123.143 122.820 -0.045 0.000 1.969 83 A HA -0.143 4.177 4.320 0.001 0.000 0.218 83 A C 1.650 179.171 177.584 -0.105 0.000 1.169 83 A CA 1.116 53.106 52.037 -0.080 0.000 0.635 83 A CB -0.529 18.399 19.000 -0.121 0.000 0.810 83 A HN 0.334 nan 8.150 nan 0.000 0.445 84 H N -1.297 117.732 119.070 -0.068 0.000 2.524 84 H HA 0.091 4.647 4.556 0.000 0.000 0.282 84 H C 1.654 176.987 175.328 0.007 0.000 1.016 84 H CA 1.122 57.147 56.048 -0.038 0.000 1.270 84 H CB 0.184 29.907 29.762 -0.064 0.000 1.394 84 H HN 0.645 nan 8.280 nan 0.000 0.568 85 G N 0.594 109.462 108.800 0.115 0.000 2.138 85 G HA2 -0.246 3.714 3.960 0.001 0.000 0.193 85 G HA3 -0.246 3.714 3.960 0.001 0.000 0.193 85 G C 0.197 175.186 174.900 0.148 0.000 0.998 85 G CA 0.254 45.418 45.100 0.107 0.000 0.668 85 G HN 0.185 nan 8.290 nan 0.000 0.516 86 V N 0.801 120.828 119.914 0.188 0.000 2.740 86 V HA 0.304 4.424 4.120 0.001 0.000 0.303 86 V C 1.320 177.550 176.094 0.226 0.000 1.054 86 V CA 0.126 62.577 62.300 0.253 0.000 1.106 86 V CB 1.253 33.263 31.823 0.312 0.000 0.957 86 V HN 0.509 nan 8.190 nan 0.000 0.486 87 R N 2.896 123.528 120.500 0.219 0.000 2.308 87 R HA 0.322 4.662 4.340 0.001 0.000 0.305 87 R C -0.136 176.287 176.300 0.205 0.000 1.053 87 R CA -0.392 55.814 56.100 0.176 0.000 0.957 87 R CB 0.698 31.081 30.300 0.139 0.000 1.022 87 R HN 0.800 nan 8.270 nan 0.000 0.461 88 E N 3.667 123.948 120.200 0.135 0.000 2.283 88 E HA 0.105 4.455 4.350 0.001 0.000 0.271 88 E C 0.012 176.699 176.600 0.145 0.000 1.031 88 E CA -0.385 56.055 56.400 0.067 0.000 0.868 88 E CB 0.937 30.602 29.700 -0.058 0.000 1.094 88 E HN 0.733 nan 8.360 nan 0.000 0.401 89 W N 2.127 123.416 121.300 -0.020 0.000 2.714 89 W HA 0.417 5.077 4.660 -0.000 0.000 0.353 89 W C -0.300 176.157 176.519 -0.102 0.000 0.999 89 W CA -0.352 56.965 57.345 -0.046 0.000 1.629 89 W CB 0.691 30.121 29.460 -0.051 0.000 1.106 89 W HN 0.297 nan 8.180 nan 0.000 0.545 90 K N 1.697 121.750 120.400 -0.579 0.000 2.589 90 K HA 0.136 4.456 4.320 0.001 0.000 0.265 90 K C -1.640 174.691 176.600 -0.449 0.000 0.935 90 K CA -0.329 55.505 56.287 -0.756 0.000 0.850 90 K CB 2.515 33.996 32.500 -1.699 0.000 1.372 90 K HN -0.044 nan 8.250 nan 0.000 0.420 91 Q N 2.865 122.488 119.800 -0.295 0.000 2.256 91 Q HA 0.251 4.591 4.340 0.001 0.000 0.257 91 Q C -0.907 175.062 176.000 -0.051 0.000 0.936 91 Q CA -0.739 55.016 55.803 -0.080 0.000 0.903 91 Q CB 1.256 29.971 28.738 -0.038 0.000 1.263 91 Q HN 0.539 nan 8.270 nan 0.000 0.440 92 N N 2.348 121.137 118.700 0.148 0.000 2.483 92 N HA 0.025 4.765 4.740 0.001 0.000 0.264 92 N C -0.228 175.326 175.510 0.073 0.000 1.197 92 N CA 0.600 53.770 53.050 0.200 0.000 0.927 92 N CB 0.527 39.162 38.487 0.246 0.000 1.065 92 N HN 0.649 nan 8.380 nan 0.000 0.461 93 R N 0.314 120.835 120.500 0.035 0.000 2.541 93 R HA 0.146 4.486 4.340 0.001 0.000 0.332 93 R C -0.073 176.255 176.300 0.047 0.000 0.951 93 R CA -0.204 55.907 56.100 0.020 0.000 1.136 93 R CB 0.294 30.578 30.300 -0.027 0.000 1.449 93 R HN 0.640 nan 8.270 nan 0.000 0.531 94 S N 0.182 115.927 115.700 0.076 0.000 2.747 94 S HA 0.249 4.719 4.470 0.001 0.000 0.300 94 S C 0.052 174.733 174.600 0.135 0.000 1.121 94 S CA -0.903 57.369 58.200 0.120 0.000 0.995 94 S CB 1.965 65.237 63.200 0.119 0.000 1.113 94 S HN 0.061 nan 8.310 nan 0.000 0.547 95 E N 0.506 120.799 120.200 0.155 0.000 2.481 95 E HA 0.322 4.672 4.350 0.001 0.000 0.263 95 E C 0.554 177.263 176.600 0.181 0.000 0.992 95 E CA 1.300 57.778 56.400 0.131 0.000 0.938 95 E CB -0.175 29.597 29.700 0.119 0.000 0.933 95 E HN 1.395 nan 8.360 nan 0.000 0.453 96 G N 4.367 113.211 108.800 0.074 0.000 2.862 96 G HA2 -0.189 3.772 3.960 0.001 0.000 0.686 96 G HA3 -0.189 3.772 3.960 0.001 0.000 0.686 96 G C -0.629 174.221 174.900 -0.083 0.000 1.134 96 G CA -0.183 44.900 45.100 -0.029 0.000 0.791 96 G HN 0.661 nan 8.290 nan 0.000 0.592 97 D N 0.587 120.781 120.400 -0.342 0.000 2.533 97 D HA 0.412 5.053 4.640 0.001 0.000 0.236 97 D C 0.523 176.575 176.300 -0.413 0.000 1.137 97 D CA 1.148 54.755 54.000 -0.655 0.000 0.867 97 D CB 0.957 40.836 40.800 -1.535 0.000 1.170 97 D HN 0.489 nan 8.370 nan 0.000 0.474 98 S N 1.334 116.954 115.700 -0.133 0.000 2.548 98 S HA 0.440 4.910 4.470 0.001 0.000 0.276 98 S C -1.039 173.719 174.600 0.264 0.000 1.129 98 S CA -0.749 57.489 58.200 0.064 0.000 0.931 98 S CB 1.360 64.384 63.200 -0.294 0.000 1.068 98 S HN 0.339 nan 8.310 nan 0.000 0.480 99 F N 3.441 123.490 119.950 0.165 0.000 2.449 99 F HA 0.617 5.144 4.527 0.001 0.000 0.342 99 F C -1.744 174.118 175.800 0.102 0.000 1.127 99 F CA -0.778 57.331 58.000 0.182 0.000 0.975 99 F CB 0.664 39.788 39.000 0.206 0.000 1.146 99 F HN 0.566 nan 8.300 nan 0.000 0.444 100 Y N 7.888 127.978 120.300 -0.351 0.000 2.356 100 Y HA 0.484 5.034 4.550 0.001 0.000 0.334 100 Y C -0.678 175.009 175.900 -0.355 0.000 0.958 100 Y CA -0.909 56.903 58.100 -0.480 0.000 1.196 100 Y CB 0.867 38.603 38.460 -1.207 0.000 1.137 100 Y HN 0.516 nan 8.280 nan 0.000 0.485 101 F N 0.851 120.888 119.950 0.145 0.000 2.613 101 F HA 0.838 5.366 4.527 0.001 0.000 0.314 101 F C -1.815 174.276 175.800 0.485 0.000 1.075 101 F CA -1.666 56.472 58.000 0.231 0.000 0.945 101 F CB 1.204 40.262 39.000 0.097 0.000 1.310 101 F HN 0.091 nan 8.300 nan 0.000 0.467 102 L N 2.349 123.811 121.223 0.399 0.000 2.343 102 L HA 0.356 4.696 4.340 0.001 0.000 0.275 102 L C -0.218 176.713 176.870 0.102 0.000 1.056 102 L CA -0.941 53.988 54.840 0.147 0.000 0.804 102 L CB 1.230 43.337 42.059 0.081 0.000 1.203 102 L HN 0.793 nan 8.230 nan 0.000 0.440 103 D N 2.611 122.952 120.400 -0.099 0.000 2.451 103 D HA 0.189 4.829 4.640 0.001 0.000 0.259 103 D C -2.094 173.920 176.300 -0.476 0.000 1.201 103 D CA -1.918 51.729 54.000 -0.589 0.000 1.028 103 D CB 0.624 41.264 40.800 -0.265 0.000 1.095 103 D HN 0.134 nan 8.370 nan 0.000 0.539 104 P HA -0.064 nan 4.420 nan 0.000 0.219 104 P C 0.431 177.650 177.300 -0.136 0.000 1.146 104 P CA 1.164 64.104 63.100 -0.266 0.000 0.808 104 P CB 0.176 31.757 31.700 -0.198 0.000 0.779 105 D N -2.328 118.015 120.400 -0.096 0.000 2.350 105 D HA 0.097 4.737 4.640 0.001 0.000 0.213 105 D C 1.367 177.521 176.300 -0.242 0.000 1.031 105 D CA 0.897 54.824 54.000 -0.122 0.000 0.861 105 D CB 0.218 41.014 40.800 -0.008 0.000 0.926 105 D HN 0.149 nan 8.370 nan 0.000 0.520 106 G N 1.588 110.269 108.800 -0.198 0.000 2.141 106 G HA2 -0.205 3.755 3.960 0.001 0.000 0.231 106 G HA3 -0.205 3.755 3.960 0.001 0.000 0.231 106 G C 0.224 174.985 174.900 -0.231 0.000 0.984 106 G CA -0.403 44.572 45.100 -0.209 0.000 0.660 106 G HN 0.367 nan 8.290 nan 0.000 0.525 107 H N 0.518 119.573 119.070 -0.026 0.000 2.972 107 H HA 0.220 4.776 4.556 0.000 0.000 0.343 107 H C 1.041 176.285 175.328 -0.140 0.000 1.054 107 H CA 0.357 56.411 56.048 0.010 0.000 1.412 107 H CB 0.497 30.401 29.762 0.238 0.000 1.385 107 H HN 0.310 nan 8.280 nan 0.000 0.600 108 R N 3.211 123.576 120.500 -0.224 0.000 2.202 108 R HA 0.340 4.680 4.340 0.001 0.000 0.334 108 R C -0.097 176.099 176.300 -0.174 0.000 1.036 108 R CA -0.312 55.440 56.100 -0.580 0.000 0.878 108 R CB 0.595 30.111 30.300 -1.307 0.000 1.067 108 R HN 0.354 nan 8.270 nan 0.000 0.457 109 L N 1.441 122.657 121.223 -0.013 0.000 2.303 109 L HA 0.588 4.928 4.340 0.001 0.000 0.266 109 L C -0.115 176.784 176.870 0.048 0.000 1.011 109 L CA -0.830 53.956 54.840 -0.090 0.000 0.818 109 L CB 1.893 43.685 42.059 -0.445 0.000 1.326 109 L HN 0.580 nan 8.230 nan 0.000 0.435 110 E N 0.574 120.822 120.200 0.079 0.000 2.343 110 E HA 0.648 4.998 4.350 0.001 0.000 0.278 110 E C -1.830 175.011 176.600 0.401 0.000 0.910 110 E CA -0.762 55.757 56.400 0.198 0.000 0.757 110 E CB 2.413 32.185 29.700 0.121 0.000 1.218 110 E HN 0.678 nan 8.360 nan 0.000 0.435 111 A N 3.394 126.547 122.820 0.554 0.000 2.271 111 A HA 0.529 4.850 4.320 0.001 0.000 0.317 111 A C -1.376 176.445 177.584 0.395 0.000 1.245 111 A CA -0.426 51.878 52.037 0.444 0.000 0.857 111 A CB 0.594 19.761 19.000 0.279 0.000 1.175 111 A HN 0.650 nan 8.150 nan 0.000 0.512 112 H N 1.295 120.466 119.070 0.168 0.000 2.679 112 H HA 0.592 5.148 4.556 0.001 0.000 0.360 112 H C -1.411 173.947 175.328 0.051 0.000 1.105 112 H CA -0.545 55.551 56.048 0.079 0.000 1.196 112 H CB 1.773 31.562 29.762 0.046 0.000 1.636 112 H HN 0.370 nan 8.280 nan 0.000 0.531 113 V N 5.365 124.935 119.914 -0.573 0.000 2.364 113 V HA 0.693 4.814 4.120 0.001 0.000 0.272 113 V C 0.793 176.414 176.094 -0.789 0.000 1.036 113 V CA 0.641 62.636 62.300 -0.509 0.000 0.880 113 V CB 0.366 31.972 31.823 -0.361 0.000 0.991 113 V HN 1.150 nan 8.190 nan 0.000 0.460 114 G N 4.642 113.181 108.800 -0.434 0.000 2.343 114 G HA2 0.305 4.265 3.960 0.001 0.000 0.465 114 G HA3 0.305 4.265 3.960 0.001 0.000 0.465 114 G C -1.569 173.331 174.900 -0.000 0.000 1.282 114 G CA -0.151 44.823 45.100 -0.209 0.000 0.996 114 G HN 0.988 nan 8.290 nan 0.000 0.521 115 D N -1.975 118.482 120.400 0.094 0.000 2.752 115 D HA 0.591 5.231 4.640 0.001 0.000 0.313 115 D C 1.171 177.543 176.300 0.120 0.000 1.225 115 D CA -0.277 53.793 54.000 0.117 0.000 0.976 115 D CB 0.544 41.384 40.800 0.066 0.000 1.443 115 D HN 1.094 nan 8.370 nan 0.000 0.515 116 L N 0.033 121.312 121.223 0.094 0.000 2.042 116 L HA -0.032 4.308 4.340 0.001 0.000 0.210 116 L C 1.927 178.840 176.870 0.072 0.000 1.076 116 L CA 1.817 56.707 54.840 0.083 0.000 0.749 116 L CB -0.477 41.622 42.059 0.066 0.000 0.893 116 L HN 0.334 nan 8.230 nan 0.000 0.432 117 R N -0.260 120.273 120.500 0.055 0.000 2.090 117 R HA -0.026 4.314 4.340 0.001 0.000 0.228 117 R C 2.492 178.812 176.300 0.032 0.000 1.110 117 R CA 1.322 57.445 56.100 0.038 0.000 0.973 117 R CB -1.337 28.977 30.300 0.024 0.000 0.869 117 R HN 0.703 nan 8.270 nan 0.000 0.440 118 S N 0.815 116.538 115.700 0.039 0.000 2.383 118 S HA -0.152 4.319 4.470 0.001 0.000 0.227 118 S C 2.119 176.748 174.600 0.048 0.000 1.026 118 S CA 1.034 59.253 58.200 0.031 0.000 0.981 118 S CB -0.140 63.074 63.200 0.022 0.000 0.818 118 S HN 0.111 nan 8.310 nan 0.000 0.472 119 R N 1.614 122.164 120.500 0.082 0.000 2.073 119 R HA 0.167 4.507 4.340 0.001 0.000 0.234 119 R C 2.248 178.587 176.300 0.065 0.000 1.134 119 R CA 1.634 57.788 56.100 0.091 0.000 0.952 119 R CB -1.214 29.158 30.300 0.119 0.000 0.850 119 R HN 0.530 nan 8.270 nan 0.000 0.433 120 L N -0.046 121.222 121.223 0.076 0.000 2.042 120 L HA -0.141 4.200 4.340 0.001 0.000 0.210 120 L C 2.524 179.388 176.870 -0.010 0.000 1.076 120 L CA 1.510 56.413 54.840 0.106 0.000 0.749 120 L CB -0.685 41.441 42.059 0.111 0.000 0.893 120 L HN 0.359 nan 8.230 nan 0.000 0.432 121 A N -0.121 122.679 122.820 -0.033 0.000 1.902 121 A HA -0.137 4.183 4.320 0.001 0.000 0.217 121 A C 2.509 180.048 177.584 -0.074 0.000 1.181 121 A CA 1.703 53.692 52.037 -0.080 0.000 0.623 121 A CB -0.652 18.317 19.000 -0.052 0.000 0.818 121 A HN 0.404 nan 8.150 nan 0.000 0.443 122 A N -1.189 121.612 122.820 -0.030 0.000 1.929 122 A HA -0.107 4.213 4.320 0.001 0.000 0.216 122 A C 2.246 179.809 177.584 -0.035 0.000 1.176 122 A CA 1.526 53.551 52.037 -0.021 0.000 0.628 122 A CB -1.148 17.860 19.000 0.013 0.000 0.816 122 A HN 0.585 nan 8.150 nan 0.000 0.444 123 C N -0.859 118.417 119.300 -0.040 0.000 2.435 123 C HA -0.037 4.423 4.460 0.001 0.000 0.279 123 C C 2.795 177.816 174.990 0.052 0.000 1.321 123 C CA 0.879 59.864 59.018 -0.055 0.000 1.752 123 C CB -1.322 26.376 27.740 -0.071 0.000 1.959 123 C HN 0.587 nan 8.230 nan 0.000 0.500 124 R N 0.346 120.760 120.500 -0.143 0.000 2.120 124 R HA -0.131 4.210 4.340 0.001 0.000 0.234 124 R C 2.229 178.451 176.300 -0.129 0.000 1.123 124 R CA 1.066 56.960 56.100 -0.343 0.000 0.975 124 R CB -0.186 29.767 30.300 -0.578 0.000 0.866 124 R HN 0.589 nan 8.270 nan 0.000 0.446 125 Q N -0.781 118.967 119.800 -0.086 0.000 2.269 125 Q HA 0.105 4.445 4.340 0.001 0.000 0.201 125 Q C 0.238 176.234 176.000 -0.008 0.000 0.946 125 Q CA 0.757 56.534 55.803 -0.043 0.000 0.877 125 Q CB 0.861 29.577 28.738 -0.038 0.000 0.963 125 Q HN 0.206 nan 8.270 nan 0.000 0.472 126 A N 2.139 124.960 122.820 0.001 0.000 3.300 126 A HA 0.396 4.716 4.320 0.001 0.000 0.300 126 A C -2.563 175.031 177.584 0.018 0.000 1.099 126 A CA -1.075 50.978 52.037 0.027 0.000 0.846 126 A CB 0.628 19.651 19.000 0.039 0.000 1.255 126 A HN -0.095 nan 8.150 nan 0.000 0.519 127 P HA 0.272 nan 4.420 nan 0.000 0.278 127 P C -0.431 176.931 177.300 0.104 0.000 1.238 127 P CA -0.056 63.046 63.100 0.002 0.000 0.794 127 P CB 0.610 32.367 31.700 0.096 0.000 0.955 128 Y N 0.158 120.487 120.300 0.048 0.000 2.385 128 Y HA 0.193 4.742 4.550 -0.001 0.000 0.346 128 Y C 1.631 177.535 175.900 0.008 0.000 1.270 128 Y CA -1.416 56.696 58.100 0.019 0.000 1.472 128 Y CB 0.259 38.720 38.460 0.001 0.000 1.354 128 Y HN 0.398 nan 8.280 nan 0.000 0.611 129 A N 1.201 124.126 122.820 0.175 0.000 2.546 129 A HA 0.336 4.656 4.320 0.001 0.000 0.243 129 A C 1.269 178.893 177.584 0.065 0.000 1.063 129 A CA 0.480 52.572 52.037 0.090 0.000 0.757 129 A CB -1.073 17.961 19.000 0.057 0.000 0.991 129 A HN 1.362 nan 8.150 nan 0.000 0.503 130 G N 1.394 110.217 108.800 0.040 0.000 2.168 130 G HA2 -0.280 3.680 3.960 0.001 0.000 0.257 130 G HA3 -0.280 3.680 3.960 0.001 0.000 0.257 130 G C 0.280 175.169 174.900 -0.019 0.000 0.997 130 G CA 0.654 45.762 45.100 0.014 0.000 0.708 130 G HN 1.084 nan 8.290 nan 0.000 0.520 131 M N 0.727 120.306 119.600 -0.035 0.000 2.217 131 M HA 0.528 5.008 4.480 0.001 0.000 0.354 131 M C 0.272 176.424 176.300 -0.248 0.000 1.225 131 M CA -0.022 55.171 55.300 -0.179 0.000 1.137 131 M CB 0.333 32.792 32.600 -0.234 0.000 1.576 131 M HN 0.150 nan 8.290 nan 0.000 0.461 132 R N 4.722 124.987 120.500 -0.391 0.000 2.621 132 R HA 0.490 4.830 4.340 0.001 0.000 0.284 132 R C -1.823 174.203 176.300 -0.457 0.000 0.998 132 R CA -0.470 55.474 56.100 -0.261 0.000 0.895 132 R CB 1.250 31.491 30.300 -0.099 0.000 1.195 132 R HN 0.601 nan 8.270 nan 0.000 0.450 133 F N 0.663 120.607 119.950 -0.010 0.000 2.480 133 F HA 0.818 5.346 4.527 0.001 0.000 0.329 133 F C 0.525 176.322 175.800 -0.005 0.000 1.091 133 F CA -0.558 57.435 58.000 -0.012 0.000 0.972 133 F CB 2.089 41.077 39.000 -0.020 0.000 1.150 133 F HN 0.664 nan 8.300 nan 0.000 0.467 134 A N 0.000 122.910 122.820 0.150 0.000 2.254 134 A HA 0.000 4.320 4.320 0.001 0.000 0.244 134 A CA 0.000 52.088 52.037 0.084 0.000 0.836 134 A CB 0.000 19.025 19.000 0.042 0.000 0.831 134 A HN 0.000 nan 8.150 nan 0.000 0.486