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 3dtq_1_C DATA FIRST_RESID 1 DATA SEQUENCE QDSTSDLIPA PPLSKVPLQQ NFQDNQFHGK WYQVGRAGNA ALXXXXXPQK DATA SEQUENCE MTAQIYELKE DKSYNVTAVR FRKKKcDYAT MTFVPGSQPG EFTLGNIKSY DATA SEQUENCE PGLTSYLVRV VSTNYNQHAM VFFKKVSQNR EYFSITLLGR TKELASELKE DATA SEQUENCE NFIRFSKSLG LPENHIVFPV PIDQcID 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.007 176.000 0.011 0.000 1.003 1 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 1 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 2 D N 1.843 122.249 120.400 0.011 0.000 2.278 2 D HA 0.344 4.984 4.640 0.000 0.000 0.240 2 D C 0.137 176.446 176.300 0.015 0.000 1.347 2 D CA 1.425 55.432 54.000 0.012 0.000 0.945 2 D CB 0.681 41.487 40.800 0.010 0.000 1.175 2 D HN 0.760 nan 8.370 nan 0.000 0.519 3 S N -1.850 113.860 115.700 0.016 0.000 2.816 3 S HA 0.338 4.808 4.470 0.000 0.000 0.282 3 S C -0.746 173.865 174.600 0.019 0.000 0.867 3 S CA -0.717 57.495 58.200 0.020 0.000 0.886 3 S CB 0.571 63.786 63.200 0.026 0.000 1.115 3 S HN 0.670 nan 8.310 nan 0.000 0.485 4 T N -0.802 113.765 114.554 0.021 0.000 2.787 4 T HA 0.946 5.296 4.350 0.000 0.000 0.297 4 T C -0.617 174.097 174.700 0.022 0.000 1.221 4 T CA -0.400 61.711 62.100 0.017 0.000 1.006 4 T CB 1.507 70.382 68.868 0.012 0.000 1.328 4 T HN 1.540 nan 8.240 nan 0.000 0.509 5 S N -0.362 115.345 115.700 0.013 0.000 2.615 5 S HA 0.682 5.152 4.470 0.000 0.000 0.269 5 S C -2.065 172.534 174.600 -0.001 0.000 1.161 5 S CA -0.872 57.337 58.200 0.014 0.000 0.817 5 S CB 1.871 65.076 63.200 0.009 0.000 1.131 5 S HN 0.916 nan 8.310 nan 0.000 0.467 6 D N 1.299 121.700 120.400 0.002 0.000 2.323 6 D HA 0.551 5.191 4.640 0.000 0.000 0.242 6 D C -1.454 174.840 176.300 -0.010 0.000 1.347 6 D CA -0.060 53.938 54.000 -0.004 0.000 0.988 6 D CB 0.545 41.352 40.800 0.011 0.000 1.314 6 D HN 0.360 nan 8.370 nan 0.000 0.564 7 L N 2.354 123.553 121.223 -0.040 0.000 2.354 7 L HA 0.606 4.946 4.340 0.000 0.000 0.269 7 L C 0.237 177.087 176.870 -0.034 0.000 1.005 7 L CA -1.183 53.624 54.840 -0.054 0.000 0.819 7 L CB 2.135 44.120 42.059 -0.123 0.000 1.311 7 L HN 0.178 nan 8.230 nan 0.000 0.423 8 I N 3.004 123.558 120.570 -0.027 0.000 2.598 8 I HA 0.085 4.255 4.170 0.000 0.000 0.284 8 I C -1.867 174.306 176.117 0.094 0.000 1.140 8 I CA -1.346 59.966 61.300 0.019 0.000 1.420 8 I CB 0.473 38.478 38.000 0.009 0.000 1.387 8 I HN 0.298 nan 8.210 nan 0.000 0.553 9 P HA 0.010 nan 4.420 nan 0.000 0.269 9 P C -0.682 176.524 177.300 -0.158 0.000 1.211 9 P CA -0.245 62.828 63.100 -0.045 0.000 0.781 9 P CB 0.490 32.141 31.700 -0.081 0.000 0.877 10 A N 3.263 125.930 122.820 -0.255 0.000 2.354 10 A HA 0.497 4.817 4.320 0.000 0.000 0.269 10 A C -1.955 175.313 177.584 -0.527 0.000 1.109 10 A CA -1.170 50.488 52.037 -0.631 0.000 0.800 10 A CB -0.807 18.051 19.000 -0.238 0.000 1.045 10 A HN 0.438 nan 8.150 nan 0.000 0.489 11 P HA 0.333 nan 4.420 nan 0.000 0.276 11 P C -2.780 174.350 177.300 -0.284 0.000 1.244 11 P CA -1.370 61.490 63.100 -0.400 0.000 0.801 11 P CB 0.227 31.670 31.700 -0.428 0.000 1.006 12 P HA 0.086 nan 4.420 nan 0.000 0.276 12 P C 1.258 178.431 177.300 -0.211 0.000 1.230 12 P CA -0.310 62.686 63.100 -0.173 0.000 0.776 12 P CB 0.639 32.259 31.700 -0.133 0.000 0.888 13 L N 2.467 123.574 121.223 -0.194 0.000 2.357 13 L HA -0.171 4.169 4.340 0.000 0.000 0.220 13 L C 2.317 179.066 176.870 -0.201 0.000 1.123 13 L CA 2.173 56.870 54.840 -0.237 0.000 0.782 13 L CB -2.214 39.748 42.059 -0.163 0.000 0.910 13 L HN 0.507 nan 8.230 nan 0.000 0.442 14 S N -1.174 114.435 115.700 -0.152 0.000 2.547 14 S HA -0.117 4.353 4.470 0.000 0.000 0.235 14 S C 1.604 176.135 174.600 -0.115 0.000 0.980 14 S CA 0.557 58.687 58.200 -0.117 0.000 0.941 14 S CB -0.100 63.046 63.200 -0.090 0.000 0.763 14 S HN 0.482 nan 8.310 nan 0.000 0.532 15 K N 0.410 120.717 120.400 -0.156 0.000 2.358 15 K HA 0.296 4.616 4.320 0.000 0.000 0.200 15 K C -0.746 175.784 176.600 -0.117 0.000 1.030 15 K CA -0.011 56.198 56.287 -0.129 0.000 1.097 15 K CB 1.165 33.567 32.500 -0.164 0.000 0.862 15 K HN 0.214 nan 8.250 nan 0.000 0.534 16 V N 3.879 123.668 119.914 -0.207 0.000 2.275 16 V HA 0.206 4.326 4.120 0.000 0.000 0.272 16 V C -2.399 173.624 176.094 -0.120 0.000 1.028 16 V CA -2.032 60.144 62.300 -0.207 0.000 0.810 16 V CB 0.542 31.926 31.823 -0.731 0.000 1.043 16 V HN 0.005 nan 8.190 nan 0.000 0.453 17 P HA 0.122 nan 4.420 nan 0.000 0.269 17 P C -0.692 176.557 177.300 -0.084 0.000 1.217 17 P CA -0.195 62.870 63.100 -0.058 0.000 0.783 17 P CB 0.600 32.266 31.700 -0.058 0.000 0.898 18 L N 1.718 122.894 121.223 -0.077 0.000 2.341 18 L HA 0.426 4.766 4.340 0.000 0.000 0.278 18 L C -0.388 176.454 176.870 -0.047 0.000 1.005 18 L CA -0.960 53.830 54.840 -0.084 0.000 0.818 18 L CB 1.591 43.596 42.059 -0.091 0.000 1.259 18 L HN 0.163 nan 8.230 nan 0.000 0.418 19 Q N 3.134 122.915 119.800 -0.032 0.000 2.263 19 Q HA 0.065 4.405 4.340 0.000 0.000 0.289 19 Q C -0.429 175.624 176.000 0.089 0.000 1.061 19 Q CA 0.754 56.581 55.803 0.040 0.000 0.927 19 Q CB 0.427 29.233 28.738 0.113 0.000 1.154 19 Q HN 0.723 nan 8.270 nan 0.000 0.378 20 Q N 3.966 123.813 119.800 0.078 0.000 2.364 20 Q HA -0.005 4.335 4.340 0.000 0.000 0.267 20 Q C -0.354 175.727 176.000 0.136 0.000 0.999 20 Q CA 0.174 56.026 55.803 0.083 0.000 0.886 20 Q CB 0.452 29.224 28.738 0.057 0.000 1.243 20 Q HN 0.869 nan 8.270 nan 0.000 0.415 21 N N 2.825 121.598 118.700 0.121 0.000 2.689 21 N HA -0.272 4.468 4.740 0.000 0.000 0.263 21 N C -1.367 174.260 175.510 0.195 0.000 0.987 21 N CA 0.550 53.677 53.050 0.129 0.000 0.782 21 N CB -1.281 37.257 38.487 0.086 0.000 0.903 21 N HN 0.579 nan 8.380 nan 0.000 0.547 22 F N 0.901 120.910 119.950 0.099 0.000 2.608 22 F HA 0.084 4.611 4.527 0.000 0.000 0.380 22 F C 0.798 176.696 175.800 0.163 0.000 1.083 22 F CA 0.292 58.395 58.000 0.172 0.000 1.266 22 F CB 0.484 39.543 39.000 0.098 0.000 1.076 22 F HN 0.297 nan 8.300 nan 0.000 0.574 23 Q N 5.459 124.924 119.800 -0.559 0.000 2.462 23 Q HA 0.116 4.456 4.340 0.000 0.000 0.247 23 Q C 0.522 176.172 176.000 -0.582 0.000 1.044 23 Q CA -0.594 54.929 55.803 -0.467 0.000 0.803 23 Q CB 0.973 29.413 28.738 -0.498 0.000 1.190 23 Q HN 0.729 nan 8.270 nan 0.000 0.507 24 D N 1.815 122.095 120.400 -0.201 0.000 2.221 24 D HA -0.264 4.376 4.640 0.000 0.000 0.204 24 D C 1.126 177.601 176.300 0.293 0.000 0.982 24 D CA 1.394 55.541 54.000 0.245 0.000 0.857 24 D CB -0.051 41.027 40.800 0.464 0.000 0.934 24 D HN 0.533 nan 8.370 nan 0.000 0.475 25 N N 0.346 119.114 118.700 0.114 0.000 2.354 25 N HA -0.167 4.573 4.740 0.000 0.000 0.179 25 N C 1.430 177.100 175.510 0.267 0.000 1.021 25 N CA 0.726 53.871 53.050 0.160 0.000 0.887 25 N CB -0.316 38.190 38.487 0.032 0.000 0.974 25 N HN 0.151 nan 8.380 nan 0.000 0.437 26 Q N -0.198 119.608 119.800 0.010 0.000 2.311 26 Q HA 0.063 4.403 4.340 0.000 0.000 0.203 26 Q C 1.160 177.260 176.000 0.167 0.000 0.954 26 Q CA 0.413 56.156 55.803 -0.101 0.000 0.885 26 Q CB -0.332 27.977 28.738 -0.714 0.000 0.963 26 Q HN 0.434 nan 8.270 nan 0.000 0.471 27 F N 1.898 121.981 119.950 0.221 0.000 2.743 27 F HA -0.043 4.484 4.527 0.000 0.000 0.297 27 F C 1.376 177.388 175.800 0.352 0.000 1.131 27 F CA -0.202 58.050 58.000 0.420 0.000 1.426 27 F CB 0.215 39.471 39.000 0.427 0.000 1.116 27 F HN 0.097 nan 8.300 nan 0.000 0.583 28 H N -0.248 119.028 119.070 0.342 0.000 2.660 28 H HA 0.493 5.049 4.556 0.000 0.000 0.374 28 H C 0.710 176.072 175.328 0.058 0.000 1.291 28 H CA 0.456 56.688 56.048 0.306 0.000 1.437 28 H CB 0.281 30.235 29.762 0.320 0.000 1.509 28 H HN 0.296 nan 8.280 nan 0.000 0.614 29 G N 0.345 109.178 108.800 0.055 0.000 2.549 29 G HA2 -0.170 3.790 3.960 0.000 0.000 0.404 29 G HA3 -0.170 3.790 3.960 0.000 0.000 0.404 29 G C -0.844 173.962 174.900 -0.158 0.000 1.292 29 G CA -0.207 44.803 45.100 -0.151 0.000 0.935 29 G HN 0.907 nan 8.290 nan 0.000 0.512 30 K N -0.650 119.582 120.400 -0.280 0.000 2.270 30 K HA 0.502 4.822 4.320 0.000 0.000 0.276 30 K C -0.949 175.347 176.600 -0.506 0.000 1.023 30 K CA -0.420 55.690 56.287 -0.295 0.000 0.955 30 K CB 0.539 32.843 32.500 -0.326 0.000 0.975 30 K HN 0.468 nan 8.250 nan 0.000 0.471 31 W N 2.679 123.802 121.300 -0.294 0.000 3.022 31 W HA 0.306 4.966 4.660 0.000 0.000 0.335 31 W C -1.199 175.136 176.519 -0.307 0.000 1.133 31 W CA -0.724 56.464 57.345 -0.261 0.000 1.219 31 W CB 1.184 30.564 29.460 -0.133 0.000 1.409 31 W HN 0.421 nan 8.180 nan 0.000 0.507 32 Y N 1.256 121.720 120.300 0.274 0.000 2.342 32 Y HA 0.239 4.789 4.550 0.000 0.000 0.334 32 Y C 0.452 176.442 175.900 0.149 0.000 1.067 32 Y CA -1.073 57.123 58.100 0.159 0.000 1.128 32 Y CB 1.624 40.146 38.460 0.103 0.000 1.200 32 Y HN 0.312 nan 8.280 nan 0.000 0.464 33 Q N 3.199 123.151 119.800 0.253 0.000 2.678 33 Q HA 0.210 4.550 4.340 0.000 0.000 0.222 33 Q C 0.641 176.702 176.000 0.102 0.000 1.281 33 Q CA -0.233 55.650 55.803 0.133 0.000 0.994 33 Q CB 0.402 29.189 28.738 0.083 0.000 1.452 33 Q HN 0.857 nan 8.270 nan 0.000 0.570 34 V N 1.274 121.248 119.914 0.099 0.000 3.041 34 V HA 0.332 4.452 4.120 0.000 0.000 0.260 34 V C 0.465 176.594 176.094 0.059 0.000 1.105 34 V CA 1.346 63.709 62.300 0.105 0.000 1.125 34 V CB 0.198 32.102 31.823 0.135 0.000 0.730 34 V HN 0.533 nan 8.190 nan 0.000 0.479 35 G N 0.187 108.868 108.800 -0.198 0.000 2.701 35 G HA2 0.657 4.617 3.960 0.000 0.000 0.300 35 G HA3 0.657 4.617 3.960 0.000 0.000 0.300 35 G C -1.357 173.306 174.900 -0.395 0.000 1.410 35 G CA -0.906 43.861 45.100 -0.555 0.000 1.014 35 G HN 0.407 nan 8.290 nan 0.000 0.509 36 R N 0.925 121.351 120.500 -0.124 0.000 2.621 36 R HA 0.736 5.076 4.340 0.000 0.000 0.284 36 R C -1.291 175.103 176.300 0.157 0.000 0.998 36 R CA -0.616 55.530 56.100 0.077 0.000 0.895 36 R CB 2.016 32.306 30.300 -0.017 0.000 1.195 36 R HN 0.882 nan 8.270 nan 0.000 0.450 37 A N 2.096 125.028 122.820 0.188 0.000 2.455 37 A HA 0.831 5.151 4.320 0.000 0.000 0.300 37 A C -1.104 176.427 177.584 -0.089 0.000 1.040 37 A CA -0.317 51.733 52.037 0.022 0.000 0.697 37 A CB 2.055 20.996 19.000 -0.099 0.000 1.265 37 A HN 0.883 nan 8.150 nan 0.000 0.407 38 G N 0.433 109.128 108.800 -0.175 0.000 2.576 38 G HA2 0.450 4.410 3.960 0.000 0.000 0.290 38 G HA3 0.450 4.410 3.960 0.000 0.000 0.290 38 G C -0.193 174.441 174.900 -0.444 0.000 1.442 38 G CA -0.020 44.832 45.100 -0.413 0.000 0.792 38 G HN 0.983 nan 8.290 nan 0.000 0.491 39 N N -0.370 117.936 118.700 -0.657 0.000 2.398 39 N HA 0.199 4.939 4.740 0.000 0.000 0.188 39 N C 1.455 176.886 175.510 -0.131 0.000 1.122 39 N CA 0.886 53.651 53.050 -0.475 0.000 0.866 39 N CB 0.258 38.543 38.487 -0.335 0.000 0.970 39 N HN 0.607 nan 8.380 nan 0.000 0.462 40 A N 1.285 124.115 122.820 0.018 0.000 2.099 40 A HA 0.463 4.783 4.320 0.000 0.000 0.206 40 A C 1.941 179.613 177.584 0.147 0.000 1.464 40 A CA 1.387 53.510 52.037 0.143 0.000 0.603 40 A CB -1.354 17.654 19.000 0.013 0.000 1.056 40 A HN 0.404 nan 8.150 nan 0.000 0.492 41 A N -1.375 121.499 122.820 0.089 0.000 3.534 41 A HA 0.576 4.896 4.320 0.000 0.000 0.160 41 A C 0.586 178.201 177.584 0.052 0.000 1.460 41 A CA 1.104 53.179 52.037 0.063 0.000 0.851 41 A CB -0.504 18.497 19.000 0.002 0.000 1.068 41 A HN 0.775 nan 8.150 nan 0.000 0.487 49 Q N 1.550 121.361 119.800 0.018 0.000 2.283 49 Q HA 0.076 4.416 4.340 0.000 0.000 0.301 49 Q C 0.032 176.053 176.000 0.034 0.000 1.063 49 Q CA 0.678 56.491 55.803 0.017 0.000 0.952 49 Q CB 0.842 29.587 28.738 0.012 0.000 1.166 49 Q HN 0.180 nan 8.270 nan 0.000 0.381 50 K N 2.513 122.935 120.400 0.036 0.000 2.143 50 K HA 0.252 4.572 4.320 0.000 0.000 0.272 50 K C 0.001 176.639 176.600 0.062 0.000 1.001 50 K CA -0.427 55.897 56.287 0.061 0.000 0.915 50 K CB 1.025 33.580 32.500 0.091 0.000 1.047 50 K HN 0.541 nan 8.250 nan 0.000 0.458 51 M N 2.530 122.171 119.600 0.070 0.000 2.249 51 M HA -0.031 4.449 4.480 0.000 0.000 0.340 51 M C 0.134 176.491 176.300 0.095 0.000 1.166 51 M CA 0.770 56.118 55.300 0.080 0.000 1.115 51 M CB 0.484 33.129 32.600 0.075 0.000 1.606 51 M HN 0.851 nan 8.290 nan 0.000 0.448 52 T N 1.917 116.532 114.554 0.101 0.000 2.883 52 T HA 0.934 5.284 4.350 0.000 0.000 0.284 52 T C -0.957 173.823 174.700 0.134 0.000 1.041 52 T CA -0.738 61.414 62.100 0.086 0.000 1.007 52 T CB 1.795 70.685 68.868 0.036 0.000 1.220 52 T HN 0.873 nan 8.240 nan 0.000 0.552 53 A N 1.079 123.946 122.820 0.078 0.000 2.486 53 A HA 0.721 5.041 4.320 0.000 0.000 0.300 53 A C -1.139 176.458 177.584 0.022 0.000 1.048 53 A CA -1.112 50.955 52.037 0.050 0.000 0.696 53 A CB 1.601 20.585 19.000 -0.026 0.000 1.278 53 A HN 1.006 nan 8.150 nan 0.000 0.405 54 Q N 1.317 121.156 119.800 0.064 0.000 2.353 54 Q HA 0.779 5.119 4.340 0.000 0.000 0.268 54 Q C -1.368 174.678 176.000 0.077 0.000 1.045 54 Q CA -0.539 55.287 55.803 0.038 0.000 0.811 54 Q CB 2.083 30.853 28.738 0.054 0.000 1.305 54 Q HN 0.571 nan 8.270 nan 0.000 0.447 55 I N 2.941 123.480 120.570 -0.052 0.000 2.330 55 I HA 0.284 4.454 4.170 0.000 0.000 0.289 55 I C -1.111 174.955 176.117 -0.084 0.000 1.001 55 I CA -0.874 60.425 61.300 -0.001 0.000 1.193 55 I CB 0.666 38.658 38.000 -0.013 0.000 1.345 55 I HN 0.629 nan 8.210 nan 0.000 0.461 56 Y N 4.990 125.302 120.300 0.020 0.000 2.353 56 Y HA 0.357 4.907 4.550 0.000 0.000 0.340 56 Y C 0.100 176.133 175.900 0.221 0.000 0.972 56 Y CA -0.553 57.560 58.100 0.021 0.000 1.157 56 Y CB 0.999 39.398 38.460 -0.102 0.000 1.157 56 Y HN 0.487 nan 8.280 nan 0.000 0.495 57 E N 4.139 124.562 120.200 0.372 0.000 2.155 57 E HA 0.272 4.622 4.350 0.000 0.000 0.264 57 E C -1.021 175.820 176.600 0.402 0.000 0.886 57 E CA -0.695 55.910 56.400 0.342 0.000 0.752 57 E CB 1.963 31.758 29.700 0.159 0.000 1.133 57 E HN 0.527 nan 8.360 nan 0.000 0.414 58 L N 3.931 125.353 121.223 0.331 0.000 2.418 58 L HA 0.179 4.519 4.340 0.000 0.000 0.274 58 L C -0.277 176.590 176.870 -0.005 0.000 1.135 58 L CA 0.250 55.110 54.840 0.035 0.000 0.870 58 L CB 0.244 42.294 42.059 -0.014 0.000 1.154 58 L HN 0.427 nan 8.230 nan 0.000 0.462 59 K N 3.440 123.825 120.400 -0.024 0.000 2.095 59 K HA 0.188 4.508 4.320 0.000 0.000 0.252 59 K C 0.755 177.345 176.600 -0.016 0.000 0.977 59 K CA -0.658 55.628 56.287 -0.003 0.000 0.900 59 K CB 1.267 33.781 32.500 0.022 0.000 1.060 59 K HN 0.508 nan 8.250 nan 0.000 0.449 60 E N 1.133 121.329 120.200 -0.007 0.000 2.171 60 E HA -0.237 4.113 4.350 0.000 0.000 0.197 60 E C 0.764 177.366 176.600 0.003 0.000 0.997 60 E CA 1.662 58.059 56.400 -0.006 0.000 0.810 60 E CB 0.003 29.702 29.700 -0.001 0.000 0.738 60 E HN 0.574 nan 8.360 nan 0.000 0.467 61 D N -0.345 120.063 120.400 0.012 0.000 2.324 61 D HA -0.081 4.559 4.640 0.000 0.000 0.235 61 D C 0.213 176.532 176.300 0.031 0.000 1.095 61 D CA 0.198 54.213 54.000 0.024 0.000 0.871 61 D CB 0.226 41.048 40.800 0.036 0.000 0.906 61 D HN -0.113 nan 8.370 nan 0.000 0.522 62 K N -0.696 119.710 120.400 0.010 0.000 3.446 62 K HA -0.144 4.176 4.320 0.000 0.000 0.312 62 K C 0.178 176.791 176.600 0.022 0.000 1.329 62 K CA 0.982 57.272 56.287 0.005 0.000 0.935 62 K CB -2.762 29.764 32.500 0.043 0.000 1.281 62 K HN 0.570 nan 8.250 nan 0.000 0.457 63 S N -0.716 115.006 115.700 0.037 0.000 2.745 63 S HA 0.736 5.206 4.470 0.000 0.000 0.292 63 S C -0.175 174.443 174.600 0.030 0.000 1.133 63 S CA -0.728 57.547 58.200 0.126 0.000 0.998 63 S CB 1.444 64.744 63.200 0.168 0.000 1.087 63 S HN 0.162 nan 8.310 nan 0.000 0.551 64 Y N 0.018 120.417 120.300 0.165 0.000 2.468 64 Y HA 0.483 5.033 4.550 0.000 0.000 0.342 64 Y C 0.265 176.142 175.900 -0.039 0.000 1.021 64 Y CA -1.038 57.108 58.100 0.077 0.000 1.079 64 Y CB 1.669 40.171 38.460 0.069 0.000 1.226 64 Y HN 0.600 nan 8.280 nan 0.000 0.460 65 N N 1.823 120.598 118.700 0.127 0.000 2.437 65 N HA 0.363 5.103 4.740 0.000 0.000 0.259 65 N C -1.424 173.990 175.510 -0.160 0.000 0.983 65 N CA -0.202 52.837 53.050 -0.019 0.000 0.937 65 N CB 1.724 40.217 38.487 0.009 0.000 1.122 65 N HN 0.285 nan 8.380 nan 0.000 0.499 66 V N 2.164 121.845 119.914 -0.389 0.000 2.398 66 V HA 0.410 4.530 4.120 0.000 0.000 0.286 66 V C 0.324 176.197 176.094 -0.368 0.000 1.026 66 V CA -0.511 61.413 62.300 -0.626 0.000 0.868 66 V CB 1.665 32.726 31.823 -1.270 0.000 0.982 66 V HN 0.490 nan 8.190 nan 0.000 0.443 67 T N 4.385 118.786 114.554 -0.255 0.000 2.770 67 T HA 0.659 5.009 4.350 0.000 0.000 0.283 67 T C 0.061 174.710 174.700 -0.085 0.000 0.988 67 T CA -0.250 61.787 62.100 -0.105 0.000 0.957 67 T CB 1.449 70.312 68.868 -0.008 0.000 0.930 67 T HN 0.893 nan 8.240 nan 0.000 0.443 68 A N 2.972 125.759 122.820 -0.055 0.000 2.274 68 A HA 0.732 5.052 4.320 0.000 0.000 0.309 68 A C -0.157 177.407 177.584 -0.034 0.000 1.226 68 A CA -0.698 51.312 52.037 -0.045 0.000 0.853 68 A CB 0.719 19.692 19.000 -0.046 0.000 1.146 68 A HN 0.738 nan 8.150 nan 0.000 0.518 69 V N 4.269 124.147 119.914 -0.061 0.000 2.487 69 V HA 0.833 4.953 4.120 0.000 0.000 0.298 69 V C -0.311 175.696 176.094 -0.145 0.000 1.028 69 V CA -0.651 61.534 62.300 -0.191 0.000 0.860 69 V CB 1.352 33.069 31.823 -0.176 0.000 0.991 69 V HN 1.082 nan 8.190 nan 0.000 0.427 70 R N 5.066 125.456 120.500 -0.182 0.000 2.808 70 R HA 0.475 4.816 4.340 0.000 0.000 0.272 70 R C -1.974 174.336 176.300 0.017 0.000 0.995 70 R CA -0.795 55.273 56.100 -0.054 0.000 0.917 70 R CB 2.130 32.406 30.300 -0.039 0.000 1.217 70 R HN 0.738 nan 8.270 nan 0.000 0.471 71 F N 4.025 123.917 119.950 -0.097 0.000 2.313 71 F HA 0.437 4.964 4.527 0.000 0.000 0.369 71 F C -0.432 175.335 175.800 -0.056 0.000 1.109 71 F CA -0.681 57.273 58.000 -0.076 0.000 1.132 71 F CB 0.477 39.449 39.000 -0.047 0.000 1.291 71 F HN 0.285 nan 8.300 nan 0.000 0.496 72 R N 5.972 126.341 120.500 -0.219 0.000 2.561 72 R HA 0.284 4.624 4.340 0.000 0.000 0.297 72 R C -0.494 175.618 176.300 -0.313 0.000 0.969 72 R CA -0.632 55.305 56.100 -0.273 0.000 0.879 72 R CB 1.343 31.565 30.300 -0.130 0.000 1.178 72 R HN 0.739 nan 8.270 nan 0.000 0.445 73 K N 3.927 124.129 120.400 -0.330 0.000 3.257 73 K HA -0.251 4.069 4.320 0.000 0.000 0.270 73 K C -0.363 176.081 176.600 -0.259 0.000 0.984 73 K CA 1.271 57.413 56.287 -0.242 0.000 0.739 73 K CB -0.826 31.594 32.500 -0.133 0.000 1.351 73 K HN 0.909 nan 8.250 nan 0.000 0.463 74 K N -2.569 117.548 120.400 -0.471 0.000 3.572 74 K HA -0.273 4.047 4.320 0.000 0.000 0.306 74 K C -0.094 176.532 176.600 0.042 0.000 1.286 74 K CA 1.934 58.057 56.287 -0.272 0.000 1.010 74 K CB -0.691 31.774 32.500 -0.057 0.000 1.268 74 K HN 0.445 nan 8.250 nan 0.000 0.438 75 K N 0.142 120.525 120.400 -0.028 0.000 2.258 75 K HA 0.457 4.777 4.320 0.000 0.000 0.236 75 K C -0.419 176.340 176.600 0.266 0.000 1.008 75 K CA -0.818 55.569 56.287 0.166 0.000 0.869 75 K CB 1.975 34.520 32.500 0.075 0.000 1.171 75 K HN -0.019 nan 8.250 nan 0.000 0.447 76 c N 1.712 120.440 118.600 0.215 0.000 2.303 76 c HA 0.220 4.790 4.570 0.000 0.000 0.341 76 c C -0.102 173.927 174.090 -0.101 0.000 1.244 76 c CA -0.575 55.786 56.329 0.053 0.000 1.765 76 c CB -0.489 42.050 42.510 0.048 0.000 2.379 76 c HN 0.596 nan 8.230 nan 0.000 0.530 77 D N 1.931 122.198 120.400 -0.223 0.000 2.193 77 D HA 0.457 5.097 4.640 0.000 0.000 0.244 77 D C -1.157 174.948 176.300 -0.325 0.000 1.064 77 D CA -0.040 53.867 54.000 -0.156 0.000 0.845 77 D CB 0.545 41.299 40.800 -0.076 0.000 1.148 77 D HN 0.534 nan 8.370 nan 0.000 0.464 78 Y N 0.922 121.229 120.300 0.012 0.000 2.446 78 Y HA 0.673 5.223 4.550 0.000 0.000 0.345 78 Y C 0.132 176.024 175.900 -0.013 0.000 0.984 78 Y CA -1.192 56.907 58.100 -0.002 0.000 1.058 78 Y CB 2.333 40.791 38.460 -0.004 0.000 1.220 78 Y HN 0.418 nan 8.280 nan 0.000 0.455 79 A N 1.630 124.523 122.820 0.123 0.000 2.408 79 A HA 0.755 5.075 4.320 0.000 0.000 0.295 79 A C -1.043 176.556 177.584 0.026 0.000 1.040 79 A CA -0.682 51.391 52.037 0.059 0.000 0.707 79 A CB 1.060 20.081 19.000 0.035 0.000 1.235 79 A HN 0.605 nan 8.150 nan 0.000 0.418 80 T N 3.423 117.986 114.554 0.014 0.000 2.823 80 T HA 0.700 5.050 4.350 0.000 0.000 0.279 80 T C -0.009 174.687 174.700 -0.007 0.000 0.998 80 T CA -0.148 61.937 62.100 -0.024 0.000 0.994 80 T CB 0.916 69.770 68.868 -0.022 0.000 0.960 80 T HN 0.647 nan 8.240 nan 0.000 0.448 81 M N 1.327 120.886 119.600 -0.068 0.000 2.755 81 M HA 0.525 5.005 4.480 0.000 0.000 0.298 81 M C -0.630 175.639 176.300 -0.052 0.000 1.251 81 M CA -0.941 54.358 55.300 -0.001 0.000 0.817 81 M CB 2.537 35.131 32.600 -0.011 0.000 1.760 81 M HN 0.366 nan 8.290 nan 0.000 0.473 82 T N 1.558 116.164 114.554 0.088 0.000 2.815 82 T HA 0.545 4.895 4.350 0.000 0.000 0.289 82 T C -1.020 173.902 174.700 0.370 0.000 1.000 82 T CA -0.370 61.815 62.100 0.142 0.000 0.958 82 T CB 0.326 69.284 68.868 0.151 0.000 0.944 82 T HN 0.343 nan 8.240 nan 0.000 0.442 83 F N 2.655 122.689 119.950 0.141 0.000 2.391 83 F HA 0.427 4.954 4.527 0.000 0.000 0.359 83 F C 0.321 176.334 175.800 0.356 0.000 1.122 83 F CA -1.130 57.000 58.000 0.217 0.000 1.120 83 F CB 1.173 40.218 39.000 0.075 0.000 1.142 83 F HN 0.155 nan 8.300 nan 0.000 0.483 84 V N 5.440 125.671 119.914 0.528 0.000 2.407 84 V HA 0.209 4.329 4.120 0.000 0.000 0.278 84 V C -2.117 174.237 176.094 0.434 0.000 1.037 84 V CA -2.328 60.219 62.300 0.412 0.000 0.900 84 V CB 1.272 33.237 31.823 0.237 0.000 0.983 84 V HN 0.520 nan 8.190 nan 0.000 0.459 85 P HA 0.067 nan 4.420 nan 0.000 0.261 85 P C 0.419 177.645 177.300 -0.122 0.000 1.173 85 P CA 0.745 63.804 63.100 -0.067 0.000 0.760 85 P CB 0.468 32.166 31.700 -0.003 0.000 0.783 86 G N 1.355 109.979 108.800 -0.294 0.000 2.641 86 G HA2 0.157 4.117 3.960 0.000 0.000 0.239 86 G HA3 0.157 4.117 3.960 0.000 0.000 0.239 86 G C 1.060 175.866 174.900 -0.157 0.000 1.402 86 G CA -0.367 44.631 45.100 -0.169 0.000 1.046 86 G HN 0.344 nan 8.290 nan 0.000 0.565 87 S N -0.370 115.257 115.700 -0.121 0.000 2.419 87 S HA -0.027 4.443 4.470 0.000 0.000 0.235 87 S C 0.824 175.358 174.600 -0.110 0.000 1.019 87 S CA 1.258 59.401 58.200 -0.095 0.000 0.982 87 S CB -0.200 62.955 63.200 -0.075 0.000 0.789 87 S HN 0.512 nan 8.310 nan 0.000 0.490 88 Q N -0.414 119.290 119.800 -0.161 0.000 2.416 88 Q HA 0.372 4.712 4.340 0.000 0.000 0.281 88 Q C -3.153 172.711 176.000 -0.226 0.000 1.067 88 Q CA -2.508 53.205 55.803 -0.150 0.000 0.809 88 Q CB 1.599 30.263 28.738 -0.123 0.000 1.418 88 Q HN -0.052 nan 8.270 nan 0.000 0.411 89 P HA 0.009 nan 4.420 nan 0.000 0.263 89 P C 0.454 177.576 177.300 -0.297 0.000 1.195 89 P CA 1.239 64.272 63.100 -0.112 0.000 0.762 89 P CB 0.275 32.031 31.700 0.092 0.000 0.799 90 G N 1.983 110.303 108.800 -0.799 0.000 2.201 90 G HA2 -0.175 3.785 3.960 0.000 0.000 0.212 90 G HA3 -0.175 3.785 3.960 0.000 0.000 0.212 90 G C -0.080 174.334 174.900 -0.811 0.000 0.994 90 G CA -0.418 43.923 45.100 -1.265 0.000 0.644 90 G HN 0.531 nan 8.290 nan 0.000 0.508 91 E N -0.710 118.980 120.200 -0.850 0.000 2.207 91 E HA 0.750 5.100 4.350 0.000 0.000 0.270 91 E C -1.041 174.970 176.600 -0.982 0.000 0.927 91 E CA -0.719 55.312 56.400 -0.615 0.000 0.799 91 E CB 1.487 30.970 29.700 -0.362 0.000 1.172 91 E HN 0.139 nan 8.360 nan 0.000 0.404 92 F N -0.208 119.642 119.950 -0.166 0.000 2.626 92 F HA 0.382 4.909 4.527 0.000 0.000 0.311 92 F C 0.123 175.861 175.800 -0.104 0.000 1.088 92 F CA -0.761 57.186 58.000 -0.088 0.000 0.949 92 F CB 2.120 41.101 39.000 -0.031 0.000 1.322 92 F HN 0.296 nan 8.300 nan 0.000 0.461 93 T N -0.495 114.170 114.554 0.185 0.000 2.924 93 T HA 0.694 5.045 4.350 0.000 0.000 0.291 93 T C -1.236 173.573 174.700 0.183 0.000 1.045 93 T CA -0.847 61.341 62.100 0.146 0.000 1.015 93 T CB 1.910 70.839 68.868 0.101 0.000 1.103 93 T HN 0.534 nan 8.240 nan 0.000 0.496 94 L N 2.099 123.403 121.223 0.136 0.000 2.331 94 L HA 0.632 4.972 4.340 0.000 0.000 0.278 94 L C 0.708 177.622 176.870 0.073 0.000 1.106 94 L CA 0.256 55.104 54.840 0.013 0.000 0.824 94 L CB 0.250 42.076 42.059 -0.389 0.000 1.142 94 L HN 1.021 nan 8.230 nan 0.000 0.443 95 G N 2.801 111.686 108.800 0.141 0.000 2.476 95 G HA2 0.161 4.121 3.960 0.000 0.000 0.269 95 G HA3 0.161 4.121 3.960 0.000 0.000 0.269 95 G C 0.217 175.224 174.900 0.178 0.000 1.195 95 G CA -0.322 44.869 45.100 0.151 0.000 0.843 95 G HN 0.929 nan 8.290 nan 0.000 0.545 96 N N -0.049 118.744 118.700 0.155 0.000 2.705 96 N HA -0.200 4.540 4.740 0.000 0.000 0.255 96 N C 1.142 176.817 175.510 0.275 0.000 1.008 96 N CA 0.732 53.883 53.050 0.169 0.000 0.742 96 N CB -0.880 37.691 38.487 0.140 0.000 0.906 96 N HN 0.609 nan 8.380 nan 0.000 0.541 97 I N 0.288 120.982 120.570 0.207 0.000 2.286 97 I HA -0.243 3.927 4.170 0.000 0.000 0.248 97 I C 2.185 178.457 176.117 0.259 0.000 1.115 97 I CA 1.647 63.078 61.300 0.218 0.000 1.392 97 I CB -0.069 37.977 38.000 0.077 0.000 1.065 97 I HN 0.378 nan 8.210 nan 0.000 0.418 98 K N 0.716 121.212 120.400 0.160 0.000 2.286 98 K HA -0.200 4.120 4.320 0.000 0.000 0.203 98 K C 1.703 178.366 176.600 0.105 0.000 1.045 98 K CA 1.729 58.084 56.287 0.114 0.000 0.935 98 K CB -0.164 32.381 32.500 0.075 0.000 0.737 98 K HN 0.504 nan 8.250 nan 0.000 0.460 99 S N -0.779 114.987 115.700 0.110 0.000 2.671 99 S HA 0.037 4.507 4.470 0.000 0.000 0.220 99 S C -0.419 174.104 174.600 -0.129 0.000 0.951 99 S CA -0.662 57.519 58.200 -0.031 0.000 0.932 99 S CB -0.117 63.015 63.200 -0.113 0.000 0.777 99 S HN 0.199 nan 8.310 nan 0.000 0.508 100 Y N 1.959 122.262 120.300 0.006 0.000 2.402 100 Y HA 0.473 5.023 4.550 0.000 0.000 0.332 100 Y C -2.660 173.249 175.900 0.015 0.000 0.960 100 Y CA -2.761 55.341 58.100 0.003 0.000 1.228 100 Y CB 0.820 39.275 38.460 -0.007 0.000 1.120 100 Y HN 0.094 nan 8.280 nan 0.000 0.491 101 P HA -0.030 nan 4.420 nan 0.000 0.251 101 P C 0.840 178.198 177.300 0.096 0.000 1.154 101 P CA 1.745 64.894 63.100 0.082 0.000 0.805 101 P CB 0.049 31.778 31.700 0.048 0.000 0.759 102 G N 2.295 111.148 108.800 0.089 0.000 2.148 102 G HA2 -0.272 3.688 3.960 0.000 0.000 0.254 102 G HA3 -0.272 3.688 3.960 0.000 0.000 0.254 102 G C -0.143 174.820 174.900 0.104 0.000 0.981 102 G CA -0.461 44.691 45.100 0.087 0.000 0.670 102 G HN 0.533 nan 8.290 nan 0.000 0.528 103 L N 2.204 123.499 121.223 0.121 0.000 2.255 103 L HA 0.668 5.008 4.340 0.000 0.000 0.289 103 L C 1.573 178.506 176.870 0.104 0.000 1.046 103 L CA 0.875 55.787 54.840 0.120 0.000 0.816 103 L CB 1.235 43.363 42.059 0.114 0.000 1.197 103 L HN 0.337 nan 8.230 nan 0.000 0.427 104 T N -0.889 113.723 114.554 0.097 0.000 3.044 104 T HA 0.329 4.679 4.350 0.000 0.000 0.260 104 T C 0.513 175.261 174.700 0.079 0.000 1.019 104 T CA 0.043 62.191 62.100 0.080 0.000 0.921 104 T CB 0.044 68.952 68.868 0.066 0.000 1.053 104 T HN 0.438 nan 8.240 nan 0.000 0.533 105 S N -0.146 115.614 115.700 0.099 0.000 2.560 105 S HA 0.570 5.040 4.470 0.000 0.000 0.283 105 S C -2.495 172.198 174.600 0.155 0.000 1.141 105 S CA -0.757 57.503 58.200 0.099 0.000 0.902 105 S CB 1.531 64.770 63.200 0.066 0.000 1.104 105 S HN 0.408 nan 8.310 nan 0.000 0.454 106 Y N 4.018 124.309 120.300 -0.015 0.000 2.323 106 Y HA 0.661 5.211 4.550 0.000 0.000 0.322 106 Y C -1.874 173.997 175.900 -0.048 0.000 1.133 106 Y CA -0.681 57.398 58.100 -0.035 0.000 1.093 106 Y CB 1.181 39.590 38.460 -0.084 0.000 1.203 106 Y HN 0.728 nan 8.280 nan 0.000 0.427 107 L N 6.639 127.689 121.223 -0.288 0.000 2.386 107 L HA 0.909 5.249 4.340 0.000 0.000 0.271 107 L C -1.866 174.801 176.870 -0.339 0.000 0.993 107 L CA -0.775 53.951 54.840 -0.190 0.000 0.819 107 L CB 2.083 44.094 42.059 -0.080 0.000 1.294 107 L HN 0.388 nan 8.230 nan 0.000 0.414 108 V N 4.844 124.598 119.914 -0.268 0.000 2.604 108 V HA 0.680 4.800 4.120 0.000 0.000 0.305 108 V C -0.597 175.361 176.094 -0.227 0.000 1.043 108 V CA -0.674 61.377 62.300 -0.415 0.000 0.888 108 V CB 1.895 33.424 31.823 -0.489 0.000 0.995 108 V HN 0.811 nan 8.190 nan 0.000 0.429 109 R N 3.287 123.647 120.500 -0.233 0.000 2.539 109 R HA 0.531 4.871 4.340 0.000 0.000 0.295 109 R C -1.744 174.450 176.300 -0.177 0.000 1.138 109 R CA -0.451 55.559 56.100 -0.151 0.000 0.936 109 R CB 1.826 32.113 30.300 -0.021 0.000 1.182 109 R HN 0.534 nan 8.270 nan 0.000 0.459 110 V N 5.912 125.656 119.914 -0.283 0.000 2.425 110 V HA -0.017 4.103 4.120 0.000 0.000 0.276 110 V C 1.459 177.457 176.094 -0.160 0.000 1.017 110 V CA 0.120 62.252 62.300 -0.279 0.000 1.062 110 V CB 1.083 32.628 31.823 -0.463 0.000 0.997 110 V HN 0.694 nan 8.190 nan 0.000 0.476 111 V N 3.974 123.831 119.914 -0.095 0.000 2.323 111 V HA -0.010 4.110 4.120 0.000 0.000 0.244 111 V C 0.918 176.945 176.094 -0.111 0.000 1.041 111 V CA 1.701 63.940 62.300 -0.101 0.000 1.025 111 V CB -0.119 31.628 31.823 -0.128 0.000 0.656 111 V HN 1.021 nan 8.190 nan 0.000 0.451 112 S N -2.241 113.404 115.700 -0.091 0.000 2.565 112 S HA 0.579 5.049 4.470 0.000 0.000 0.274 112 S C -0.801 173.768 174.600 -0.053 0.000 1.144 112 S CA -0.083 58.080 58.200 -0.063 0.000 0.849 112 S CB 2.312 65.471 63.200 -0.067 0.000 1.103 112 S HN 0.297 nan 8.310 nan 0.000 0.455 113 T N 0.616 115.101 114.554 -0.115 0.000 2.893 113 T HA 0.497 4.847 4.350 0.000 0.000 0.337 113 T C -1.187 173.264 174.700 -0.415 0.000 1.587 113 T CA -0.207 61.755 62.100 -0.231 0.000 1.066 113 T CB 1.189 69.917 68.868 -0.234 0.000 1.414 113 T HN 0.994 nan 8.240 nan 0.000 0.488 114 N N 1.799 120.230 118.700 -0.449 0.000 2.204 114 N HA 0.127 4.867 4.740 0.000 0.000 0.219 114 N C 0.661 176.139 175.510 -0.053 0.000 1.151 114 N CA -0.025 52.868 53.050 -0.261 0.000 0.867 114 N CB -0.546 37.793 38.487 -0.247 0.000 1.043 114 N HN 0.781 nan 8.380 nan 0.000 0.516 115 Y N -0.290 120.069 120.300 0.099 0.000 2.902 115 Y HA -0.366 4.184 4.550 0.000 0.000 0.486 115 Y C 1.169 177.042 175.900 -0.044 0.000 1.163 115 Y CA 1.807 59.996 58.100 0.148 0.000 2.765 115 Y CB -1.779 36.723 38.460 0.070 0.000 0.870 115 Y HN 0.272 nan 8.280 nan 0.000 0.536 116 N N 0.166 118.893 118.700 0.044 0.000 2.299 116 N HA 0.057 4.797 4.740 0.000 0.000 0.187 116 N C 1.158 176.599 175.510 -0.116 0.000 1.099 116 N CA 1.148 54.146 53.050 -0.087 0.000 0.867 116 N CB 0.335 38.799 38.487 -0.039 0.000 0.974 116 N HN 0.708 nan 8.380 nan 0.000 0.477 117 Q N -0.686 119.076 119.800 -0.062 0.000 2.570 117 Q HA 0.104 4.444 4.340 0.000 0.000 0.222 117 Q C -0.314 175.841 176.000 0.259 0.000 0.769 117 Q CA 0.216 56.045 55.803 0.043 0.000 0.934 117 Q CB 0.786 29.594 28.738 0.118 0.000 1.309 117 Q HN 0.482 nan 8.270 nan 0.000 0.565 118 H N -1.288 117.987 119.070 0.341 0.000 3.008 118 H HA 0.870 5.426 4.556 0.000 0.000 0.354 118 H C -1.511 173.887 175.328 0.117 0.000 1.252 118 H CA -0.985 55.256 56.048 0.322 0.000 1.117 118 H CB 1.801 31.649 29.762 0.144 0.000 1.857 118 H HN 0.153 nan 8.280 nan 0.000 0.547 119 A N 1.482 124.314 122.820 0.019 0.000 2.604 119 A HA 0.617 4.937 4.320 0.000 0.000 0.295 119 A C -1.491 176.045 177.584 -0.080 0.000 1.067 119 A CA -0.959 50.980 52.037 -0.164 0.000 0.683 119 A CB 1.601 20.240 19.000 -0.601 0.000 1.281 119 A HN 0.636 nan 8.150 nan 0.000 0.407 120 M N 1.964 121.548 119.600 -0.027 0.000 2.197 120 M HA 0.508 4.988 4.480 0.000 0.000 0.301 120 M C -1.369 174.956 176.300 0.043 0.000 0.987 120 M CA -0.642 54.686 55.300 0.047 0.000 0.921 120 M CB 1.942 34.578 32.600 0.060 0.000 1.569 120 M HN 0.437 nan 8.290 nan 0.000 0.431 121 V N 3.410 123.393 119.914 0.115 0.000 2.656 121 V HA 0.508 4.628 4.120 0.000 0.000 0.307 121 V C -1.157 175.006 176.094 0.114 0.000 1.051 121 V CA -0.759 61.551 62.300 0.015 0.000 0.893 121 V CB 2.316 34.100 31.823 -0.064 0.000 0.999 121 V HN 0.722 nan 8.190 nan 0.000 0.426 122 F N 4.947 124.788 119.950 -0.182 0.000 2.436 122 F HA 0.792 5.319 4.527 0.000 0.000 0.340 122 F C -1.123 174.484 175.800 -0.322 0.000 1.113 122 F CA -0.686 57.289 58.000 -0.043 0.000 1.022 122 F CB 0.976 40.002 39.000 0.044 0.000 1.128 122 F HN 0.355 nan 8.300 nan 0.000 0.466 123 F N 5.044 124.521 119.950 -0.787 0.000 2.520 123 F HA 0.528 5.055 4.527 0.000 0.000 0.322 123 F C -0.467 174.792 175.800 -0.902 0.000 1.103 123 F CA -0.919 56.656 58.000 -0.709 0.000 0.926 123 F CB 2.121 40.861 39.000 -0.432 0.000 1.154 123 F HN 0.351 nan 8.300 nan 0.000 0.453 124 K N 3.750 123.858 120.400 -0.488 0.000 2.535 124 K HA 0.531 4.851 4.320 0.000 0.000 0.250 124 K C -1.651 174.825 176.600 -0.207 0.000 0.948 124 K CA -0.771 55.363 56.287 -0.255 0.000 0.796 124 K CB 1.915 34.374 32.500 -0.069 0.000 1.216 124 K HN 0.801 nan 8.250 nan 0.000 0.432 125 K N 0.490 120.850 120.400 -0.067 0.000 2.536 125 K HA 0.535 4.855 4.320 0.000 0.000 0.269 125 K C -1.513 175.162 176.600 0.125 0.000 0.965 125 K CA -1.045 55.251 56.287 0.013 0.000 0.860 125 K CB 2.105 34.637 32.500 0.053 0.000 1.423 125 K HN 0.138 nan 8.250 nan 0.000 0.438 126 V N 1.296 121.288 119.914 0.130 0.000 2.350 126 V HA 0.415 4.535 4.120 0.000 0.000 0.285 126 V C -0.997 175.196 176.094 0.165 0.000 1.014 126 V CA -0.546 61.832 62.300 0.130 0.000 0.831 126 V CB 1.275 33.142 31.823 0.074 0.000 1.000 126 V HN 0.818 nan 8.190 nan 0.000 0.433 127 S N 3.910 119.752 115.700 0.235 0.000 2.519 127 S HA 0.486 4.956 4.470 0.000 0.000 0.309 127 S C 0.034 174.750 174.600 0.194 0.000 1.100 127 S CA -0.439 57.887 58.200 0.210 0.000 1.059 127 S CB 1.060 64.385 63.200 0.209 0.000 1.008 127 S HN 0.740 nan 8.310 nan 0.000 0.478 128 Q N 2.893 122.769 119.800 0.127 0.000 2.461 128 Q HA -0.217 4.123 4.340 0.000 0.000 0.273 128 Q C 0.059 176.107 176.000 0.079 0.000 1.163 128 Q CA 1.005 56.867 55.803 0.097 0.000 0.929 128 Q CB -2.305 26.496 28.738 0.104 0.000 1.334 128 Q HN 0.930 nan 8.270 nan 0.000 0.499 129 N N -1.302 117.442 118.700 0.073 0.000 2.741 129 N HA -0.204 4.536 4.740 0.000 0.000 0.250 129 N C -0.459 175.058 175.510 0.012 0.000 1.115 129 N CA 1.403 54.478 53.050 0.041 0.000 0.724 129 N CB -0.471 38.033 38.487 0.028 0.000 1.090 129 N HN 0.495 nan 8.380 nan 0.000 0.558 130 R N 0.711 121.220 120.500 0.016 0.000 2.514 130 R HA 0.343 4.683 4.340 0.000 0.000 0.301 130 R C 0.035 176.215 176.300 -0.201 0.000 0.962 130 R CA -0.510 55.515 56.100 -0.126 0.000 0.882 130 R CB 1.821 32.023 30.300 -0.164 0.000 1.143 130 R HN 0.113 nan 8.270 nan 0.000 0.452 131 E N 3.021 123.063 120.200 -0.264 0.000 2.081 131 E HA 0.149 4.499 4.350 0.000 0.000 0.281 131 E C -1.202 175.253 176.600 -0.241 0.000 0.986 131 E CA -0.335 55.971 56.400 -0.158 0.000 0.796 131 E CB 0.566 30.225 29.700 -0.069 0.000 1.085 131 E HN 0.399 nan 8.360 nan 0.000 0.398 132 Y N 3.778 124.115 120.300 0.060 0.000 2.420 132 Y HA 0.424 4.974 4.550 0.000 0.000 0.334 132 Y C -0.073 175.879 175.900 0.087 0.000 1.094 132 Y CA -0.846 57.283 58.100 0.049 0.000 1.126 132 Y CB 0.971 39.417 38.460 -0.024 0.000 1.217 132 Y HN 0.395 nan 8.280 nan 0.000 0.462 133 F N -0.640 119.321 119.950 0.018 0.000 2.650 133 F HA 0.927 5.454 4.527 0.000 0.000 0.320 133 F C -0.906 174.831 175.800 -0.105 0.000 1.091 133 F CA -1.287 56.630 58.000 -0.138 0.000 0.962 133 F CB 1.795 40.728 39.000 -0.113 0.000 1.363 133 F HN 0.414 nan 8.300 nan 0.000 0.482 134 S N 0.516 116.090 115.700 -0.209 0.000 2.611 134 S HA 0.775 5.245 4.470 0.000 0.000 0.270 134 S C -1.868 172.799 174.600 0.112 0.000 1.131 134 S CA -0.862 57.235 58.200 -0.170 0.000 0.826 134 S CB 1.401 64.506 63.200 -0.159 0.000 1.095 134 S HN 0.805 nan 8.310 nan 0.000 0.461 135 I N 1.422 122.133 120.570 0.235 0.000 2.582 135 I HA 0.669 4.839 4.170 0.000 0.000 0.292 135 I C -0.078 176.343 176.117 0.506 0.000 1.066 135 I CA -0.390 61.190 61.300 0.466 0.000 1.053 135 I CB 2.400 40.745 38.000 0.574 0.000 1.241 135 I HN 0.925 nan 8.210 nan 0.000 0.421 136 T N 3.554 118.374 114.554 0.443 0.000 2.863 136 T HA 0.662 5.012 4.350 0.000 0.000 0.285 136 T C -0.697 174.002 174.700 -0.002 0.000 1.009 136 T CA -0.774 61.444 62.100 0.197 0.000 0.989 136 T CB 1.629 70.602 68.868 0.175 0.000 1.004 136 T HN 0.560 nan 8.240 nan 0.000 0.455 137 L N 3.947 124.901 121.223 -0.449 0.000 2.265 137 L HA 0.533 4.873 4.340 0.000 0.000 0.289 137 L C -1.069 175.695 176.870 -0.176 0.000 1.033 137 L CA -0.944 53.612 54.840 -0.474 0.000 0.814 137 L CB 0.622 42.078 42.059 -1.004 0.000 1.203 137 L HN 0.683 nan 8.230 nan 0.000 0.423 138 L N 4.334 125.511 121.223 -0.077 0.000 2.331 138 L HA 0.708 5.048 4.340 0.000 0.000 0.275 138 L C 0.341 177.377 176.870 0.277 0.000 1.022 138 L CA -0.617 54.246 54.840 0.040 0.000 0.812 138 L CB 1.873 43.772 42.059 -0.268 0.000 1.257 138 L HN 0.626 nan 8.230 nan 0.000 0.435 139 G N 0.582 109.672 108.800 0.483 0.000 2.571 139 G HA2 0.466 4.426 3.960 0.000 0.000 0.304 139 G HA3 0.466 4.426 3.960 0.000 0.000 0.304 139 G C -0.057 175.115 174.900 0.455 0.000 1.314 139 G CA -0.462 44.931 45.100 0.488 0.000 0.975 139 G HN 0.512 nan 8.290 nan 0.000 0.485 140 R N -0.416 120.197 120.500 0.189 0.000 2.148 140 R HA 0.111 4.451 4.340 0.000 0.000 0.223 140 R C 1.675 178.078 176.300 0.170 0.000 1.088 140 R CA 1.376 57.408 56.100 -0.114 0.000 0.985 140 R CB -0.153 29.992 30.300 -0.259 0.000 0.880 140 R HN 0.703 nan 8.270 nan 0.000 0.451 141 T N -3.349 111.347 114.554 0.235 0.000 2.940 141 T HA 0.342 4.692 4.350 0.000 0.000 0.288 141 T C 0.571 175.289 174.700 0.029 0.000 1.045 141 T CA -0.933 61.261 62.100 0.156 0.000 1.018 141 T CB 1.828 70.722 68.868 0.044 0.000 1.151 141 T HN -0.091 nan 8.240 nan 0.000 0.529 142 K N -0.119 120.056 120.400 -0.374 0.000 2.439 142 K HA 0.102 4.422 4.320 0.000 0.000 0.197 142 K C 0.471 176.995 176.600 -0.127 0.000 1.041 142 K CA 0.843 56.867 56.287 -0.438 0.000 0.970 142 K CB 0.134 32.302 32.500 -0.554 0.000 0.773 142 K HN 0.600 nan 8.250 nan 0.000 0.479 143 E N 0.477 120.639 120.200 -0.063 0.000 2.256 143 E HA 0.471 4.821 4.350 0.000 0.000 0.267 143 E C -1.057 175.560 176.600 0.029 0.000 0.892 143 E CA -0.546 55.845 56.400 -0.015 0.000 0.775 143 E CB 2.029 31.710 29.700 -0.031 0.000 1.207 143 E HN -0.054 nan 8.360 nan 0.000 0.420 144 L N 1.141 122.385 121.223 0.035 0.000 2.350 144 L HA 0.628 4.968 4.340 0.000 0.000 0.260 144 L C -0.341 176.540 176.870 0.019 0.000 1.015 144 L CA -1.191 53.680 54.840 0.052 0.000 0.821 144 L CB 1.913 44.021 42.059 0.082 0.000 1.370 144 L HN 0.608 nan 8.230 nan 0.000 0.416 145 A N 0.808 123.640 122.820 0.019 0.000 2.531 145 A HA 0.169 4.489 4.320 0.000 0.000 0.236 145 A C 1.220 178.796 177.584 -0.013 0.000 1.062 145 A CA 0.228 52.266 52.037 0.000 0.000 0.760 145 A CB 0.300 19.302 19.000 0.003 0.000 0.995 145 A HN 0.846 nan 8.150 nan 0.000 0.501 146 S N 0.588 116.273 115.700 -0.024 0.000 2.374 146 S HA -0.214 4.256 4.470 0.000 0.000 0.227 146 S C 1.829 176.424 174.600 -0.008 0.000 1.037 146 S CA 1.691 59.869 58.200 -0.036 0.000 1.024 146 S CB -0.320 62.857 63.200 -0.038 0.000 0.861 146 S HN 0.898 nan 8.310 nan 0.000 0.456 147 E N 0.933 121.131 120.200 -0.004 0.000 2.118 147 E HA -0.160 4.190 4.350 0.000 0.000 0.195 147 E C 1.891 178.499 176.600 0.013 0.000 0.992 147 E CA 0.976 57.380 56.400 0.006 0.000 0.804 147 E CB -0.173 29.525 29.700 -0.003 0.000 0.741 147 E HN 0.485 nan 8.360 nan 0.000 0.458 148 L N 0.441 121.656 121.223 -0.014 0.000 2.093 148 L HA -0.162 4.178 4.340 0.000 0.000 0.208 148 L C 2.518 179.458 176.870 0.115 0.000 1.085 148 L CA 1.087 55.911 54.840 -0.026 0.000 0.755 148 L CB -0.354 41.633 42.059 -0.121 0.000 0.904 148 L HN 0.037 nan 8.230 nan 0.000 0.435 149 K N 0.214 120.696 120.400 0.136 0.000 2.103 149 K HA -0.202 4.118 4.320 0.000 0.000 0.204 149 K C 1.970 178.776 176.600 0.344 0.000 1.052 149 K CA 1.338 57.803 56.287 0.297 0.000 0.945 149 K CB -0.091 32.439 32.500 0.051 0.000 0.722 149 K HN 0.331 nan 8.250 nan 0.000 0.443 150 E N 1.711 122.016 120.200 0.174 0.000 2.106 150 E HA -0.222 4.128 4.350 0.000 0.000 0.192 150 E C 1.913 178.618 176.600 0.174 0.000 0.984 150 E CA 1.253 57.745 56.400 0.153 0.000 0.806 150 E CB -0.035 29.712 29.700 0.078 0.000 0.750 150 E HN 0.188 nan 8.360 nan 0.000 0.458 151 N N -0.180 118.618 118.700 0.164 0.000 2.120 151 N HA -0.221 4.519 4.740 0.000 0.000 0.188 151 N C 1.651 177.312 175.510 0.252 0.000 1.024 151 N CA 1.580 54.723 53.050 0.155 0.000 0.852 151 N CB -0.419 38.122 38.487 0.090 0.000 1.003 151 N HN 0.317 nan 8.380 nan 0.000 0.424 152 F N 0.589 120.634 119.950 0.160 0.000 2.134 152 F HA -0.036 4.491 4.527 0.000 0.000 0.299 152 F C 1.882 177.828 175.800 0.244 0.000 1.097 152 F CA 1.212 59.344 58.000 0.221 0.000 1.264 152 F CB -0.127 39.001 39.000 0.214 0.000 1.001 152 F HN 0.072 nan 8.300 nan 0.000 0.479 153 I N 0.367 121.007 120.570 0.116 0.000 2.179 153 I HA -0.285 3.885 4.170 0.000 0.000 0.242 153 I C 2.539 178.639 176.117 -0.027 0.000 1.088 153 I CA 1.333 62.618 61.300 -0.026 0.000 1.357 153 I CB -0.535 37.568 38.000 0.171 0.000 1.051 153 I HN 0.088 nan 8.210 nan 0.000 0.409 154 R N 0.034 120.574 120.500 0.066 0.000 2.073 154 R HA -0.204 4.136 4.340 0.000 0.000 0.234 154 R C 2.384 178.732 176.300 0.079 0.000 1.134 154 R CA 1.758 57.899 56.100 0.068 0.000 0.952 154 R CB -0.623 29.735 30.300 0.096 0.000 0.850 154 R HN 0.236 nan 8.270 nan 0.000 0.433 155 F N 1.720 121.648 119.950 -0.036 0.000 2.095 155 F HA -0.205 4.322 4.527 0.000 0.000 0.298 155 F C 2.275 178.037 175.800 -0.064 0.000 1.104 155 F CA 1.535 59.517 58.000 -0.030 0.000 1.232 155 F CB -0.389 38.622 39.000 0.018 0.000 0.987 155 F HN -0.132 nan 8.300 nan 0.000 0.475 156 S N 0.325 115.881 115.700 -0.240 0.000 2.356 156 S HA -0.209 4.262 4.470 0.000 0.000 0.223 156 S C 1.944 176.421 174.600 -0.206 0.000 1.032 156 S CA 1.521 59.528 58.200 -0.322 0.000 1.005 156 S CB -0.344 62.587 63.200 -0.448 0.000 0.867 156 S HN 0.391 nan 8.310 nan 0.000 0.449 157 K N 1.431 121.748 120.400 -0.139 0.000 2.097 157 K HA -0.081 4.239 4.320 0.000 0.000 0.206 157 K C 2.512 179.056 176.600 -0.093 0.000 1.049 157 K CA 1.504 57.743 56.287 -0.080 0.000 0.933 157 K CB -0.337 32.139 32.500 -0.039 0.000 0.717 157 K HN 0.495 nan 8.250 nan 0.000 0.442 158 S N 1.069 116.693 115.700 -0.125 0.000 2.442 158 S HA -0.076 4.394 4.470 0.000 0.000 0.236 158 S C 1.686 176.171 174.600 -0.192 0.000 1.007 158 S CA 0.789 58.911 58.200 -0.130 0.000 0.965 158 S CB -0.298 62.841 63.200 -0.102 0.000 0.773 158 S HN 0.230 nan 8.310 nan 0.000 0.504 159 L N 0.779 121.852 121.223 -0.251 0.000 2.611 159 L HA 0.333 4.673 4.340 0.000 0.000 0.229 159 L C 1.804 178.622 176.870 -0.086 0.000 1.137 159 L CA 0.381 55.090 54.840 -0.218 0.000 0.901 159 L CB -0.565 41.359 42.059 -0.226 0.000 1.098 159 L HN 0.632 nan 8.230 nan 0.000 0.456 160 G N 0.336 109.103 108.800 -0.054 0.000 2.176 160 G HA2 -0.243 3.717 3.960 0.000 0.000 0.232 160 G HA3 -0.243 3.717 3.960 0.000 0.000 0.232 160 G C 0.115 175.037 174.900 0.036 0.000 0.986 160 G CA -0.395 44.700 45.100 -0.009 0.000 0.643 160 G HN 0.205 nan 8.290 nan 0.000 0.522 161 L N 2.636 123.883 121.223 0.039 0.000 2.312 161 L HA 0.498 4.839 4.340 0.000 0.000 0.281 161 L C -1.459 175.421 176.870 0.017 0.000 1.070 161 L CA -2.074 52.774 54.840 0.012 0.000 0.805 161 L CB 1.360 43.404 42.059 -0.024 0.000 1.174 161 L HN 0.006 nan 8.230 nan 0.000 0.434 162 P HA 0.152 nan 4.420 nan 0.000 0.284 162 P C -0.046 177.302 177.300 0.079 0.000 1.258 162 P CA -0.540 62.607 63.100 0.079 0.000 0.824 162 P CB 1.291 33.061 31.700 0.117 0.000 1.038 163 E N 1.744 121.972 120.200 0.048 0.000 2.136 163 E HA -0.238 4.112 4.350 0.000 0.000 0.202 163 E C 1.433 178.050 176.600 0.028 0.000 1.019 163 E CA 1.630 58.056 56.400 0.043 0.000 0.819 163 E CB -0.475 29.253 29.700 0.046 0.000 0.739 163 E HN 0.593 nan 8.360 nan 0.000 0.458 164 N N 0.519 119.218 118.700 -0.002 0.000 2.573 164 N HA -0.172 4.569 4.740 0.000 0.000 0.187 164 N C 0.940 176.322 175.510 -0.214 0.000 1.107 164 N CA 0.906 53.899 53.050 -0.094 0.000 0.918 164 N CB -0.344 38.065 38.487 -0.131 0.000 0.966 164 N HN 0.308 nan 8.380 nan 0.000 0.448 165 H N -0.160 118.892 119.070 -0.029 0.000 2.505 165 H HA 0.402 4.958 4.556 0.000 0.000 0.286 165 H C -0.159 175.123 175.328 -0.077 0.000 1.072 165 H CA -0.220 55.793 56.048 -0.057 0.000 1.141 165 H CB 0.788 30.505 29.762 -0.074 0.000 1.550 165 H HN 0.182 nan 8.280 nan 0.000 0.547 166 I N 1.742 122.318 120.570 0.009 0.000 2.418 166 I HA 0.257 4.427 4.170 0.000 0.000 0.287 166 I C -0.304 175.785 176.117 -0.046 0.000 1.008 166 I CA -1.048 60.227 61.300 -0.042 0.000 1.104 166 I CB 2.302 40.273 38.000 -0.048 0.000 1.264 166 I HN -0.198 nan 8.210 nan 0.000 0.438 167 V N 2.780 122.616 119.914 -0.129 0.000 2.971 167 V HA 0.611 4.731 4.120 0.000 0.000 0.309 167 V C -1.612 174.310 176.094 -0.287 0.000 1.130 167 V CA -0.695 61.549 62.300 -0.094 0.000 0.964 167 V CB 2.255 34.071 31.823 -0.011 0.000 1.029 167 V HN 0.476 nan 8.190 nan 0.000 0.427 168 F N 3.066 123.074 119.950 0.096 0.000 2.359 168 F HA 0.683 5.211 4.527 0.000 0.000 0.369 168 F C -2.135 173.691 175.800 0.043 0.000 1.084 168 F CA -2.122 55.920 58.000 0.071 0.000 1.096 168 F CB 1.163 40.205 39.000 0.069 0.000 1.335 168 F HN 0.370 nan 8.300 nan 0.000 0.457 169 P HA -0.059 nan 4.420 nan 0.000 0.267 169 P C -0.317 177.045 177.300 0.103 0.000 1.201 169 P CA -0.108 63.049 63.100 0.095 0.000 0.775 169 P CB 0.846 32.585 31.700 0.065 0.000 0.854 170 V N 4.352 124.311 119.914 0.075 0.000 2.649 170 V HA 0.279 4.399 4.120 0.000 0.000 0.292 170 V C -2.120 173.995 176.094 0.035 0.000 1.055 170 V CA -2.222 60.110 62.300 0.054 0.000 1.023 170 V CB 0.929 32.778 31.823 0.043 0.000 0.992 170 V HN 0.512 nan 8.190 nan 0.000 0.480 171 P HA 0.371 nan 4.420 nan 0.000 0.271 171 P C -0.728 176.557 177.300 -0.024 0.000 1.218 171 P CA 0.181 63.262 63.100 -0.032 0.000 0.780 171 P CB 0.464 32.120 31.700 -0.072 0.000 0.901 172 I N -1.655 118.895 120.570 -0.034 0.000 3.191 172 I HA 0.506 4.676 4.170 0.000 0.000 0.313 172 I C -0.399 175.678 176.117 -0.067 0.000 1.193 172 I CA -0.808 60.471 61.300 -0.035 0.000 0.968 172 I CB 2.512 40.512 38.000 -0.001 0.000 1.262 172 I HN 0.035 nan 8.210 nan 0.000 0.456 173 D N -0.089 120.257 120.400 -0.091 0.000 2.422 173 D HA 0.036 4.676 4.640 0.000 0.000 0.218 173 D C 0.187 176.406 176.300 -0.136 0.000 1.047 173 D CA 0.480 54.425 54.000 -0.092 0.000 0.885 173 D CB 0.339 41.091 40.800 -0.081 0.000 1.035 173 D HN 0.448 nan 8.370 nan 0.000 0.502 174 Q N 0.477 120.125 119.800 -0.253 0.000 2.330 174 Q HA 0.019 4.359 4.340 0.000 0.000 0.279 174 Q C 1.256 177.070 176.000 -0.310 0.000 1.024 174 Q CA 0.166 55.705 55.803 -0.441 0.000 0.900 174 Q CB 1.215 29.299 28.738 -1.090 0.000 1.221 174 Q HN 0.324 nan 8.270 nan 0.000 0.396 175 c N 0.137 118.608 118.600 -0.216 0.000 5.885 175 c HA -0.307 4.263 4.570 0.000 0.000 0.328 175 c C 1.871 175.942 174.090 -0.033 0.000 2.432 175 c CA 1.189 57.455 56.329 -0.105 0.000 2.196 175 c CB -2.204 40.232 42.510 -0.124 0.000 3.235 175 c HN 0.980 nan 8.230 nan 0.000 0.261 176 I N -0.596 119.974 120.570 -0.000 0.000 3.444 176 I HA 0.212 4.382 4.170 0.000 0.000 0.287 176 I C 0.429 176.637 176.117 0.152 0.000 1.302 176 I CA 1.184 62.539 61.300 0.092 0.000 1.368 176 I CB -0.302 37.809 38.000 0.184 0.000 1.048 176 I HN 0.384 nan 8.210 nan 0.000 0.487 177 D N 0.000 120.454 120.400 0.090 0.000 6.856 177 D HA 0.000 4.640 4.640 0.000 0.000 0.175 177 D CA 0.000 54.053 54.000 0.089 0.000 0.868 177 D CB 0.000 40.834 40.800 0.057 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683