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 1obp_1_A DATA FIRST_RESID 2 DATA SEQUENCE QEEEAEQNLS ELSGPWRTVY IGSTNPEKIQ ENGPFRTYFR ELVFDDEKGT DATA SEQUENCE VDFYFSVKRD GKWKNVHVKA TKQDDGTYVA DYEGQNVFKI VSLSRTHLVA DATA SEQUENCE HNINVDKHGQ TTELTGLFVK LNVEDEDLEK FWKLTEDKGI DKKNVVNFLE DATA SEQUENCE NEDHPHPE 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.002 176.000 0.003 0.000 1.003 2 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 2 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 3 E N 0.999 121.201 120.200 0.003 0.000 2.342 3 E HA 0.331 nan 4.350 nan 0.000 0.257 3 E C -0.949 175.653 176.600 0.004 0.000 1.150 3 E CA -0.764 55.639 56.400 0.004 0.000 0.926 3 E CB 1.366 31.070 29.700 0.005 0.000 1.074 3 E HN 0.279 8.641 8.360 0.003 0.000 0.449 4 E N 0.150 120.353 120.200 0.005 0.000 2.267 4 E HA 0.085 nan 4.350 nan 0.000 0.258 4 E C -0.949 175.653 176.600 0.004 0.000 1.074 4 E CA -1.097 55.306 56.400 0.004 0.000 0.915 4 E CB 1.126 30.829 29.700 0.005 0.000 1.186 4 E HN 0.309 8.673 8.360 0.006 0.000 0.439 5 E N 0.549 120.751 120.200 0.004 0.000 2.414 5 E HA -0.083 nan 4.350 nan 0.000 0.263 5 E C -1.389 175.215 176.600 0.006 0.000 1.000 5 E CA 0.192 56.594 56.400 0.004 0.000 0.914 5 E CB 0.381 30.083 29.700 0.004 0.000 0.948 5 E HN 0.180 8.542 8.360 0.004 0.000 0.444 6 A N 5.865 128.689 122.820 0.007 0.000 2.269 6 A HA 0.151 nan 4.320 nan 0.000 0.302 6 A C -0.700 176.893 177.584 0.014 0.000 1.266 6 A CA -0.551 51.493 52.037 0.012 0.000 0.894 6 A CB 0.816 19.824 19.000 0.014 0.000 1.147 6 A HN 0.210 8.362 8.150 0.004 0.000 0.537 7 E N 3.467 123.675 120.200 0.014 0.000 2.159 7 E HA -0.158 nan 4.350 nan 0.000 0.272 7 E C -0.649 175.961 176.600 0.017 0.000 1.138 7 E CA -0.067 56.342 56.400 0.014 0.000 0.915 7 E CB 0.295 30.002 29.700 0.012 0.000 1.028 7 E HN 0.336 8.704 8.360 0.013 0.000 0.423 8 Q N 5.847 125.660 119.800 0.022 0.000 2.394 8 Q HA 0.166 nan 4.340 nan 0.000 0.259 8 Q C -1.358 174.657 176.000 0.025 0.000 1.021 8 Q CA -0.647 55.172 55.803 0.028 0.000 0.805 8 Q CB 0.916 29.683 28.738 0.048 0.000 1.226 8 Q HN 0.153 8.437 8.270 0.022 0.000 0.476 9 N N 7.199 125.903 118.700 0.006 0.000 2.776 9 N HA 0.138 nan 4.740 nan 0.000 0.245 9 N C -1.146 174.339 175.510 -0.043 0.000 1.121 9 N CA -0.091 52.957 53.050 -0.003 0.000 0.852 9 N CB 0.759 39.247 38.487 0.001 0.000 1.142 9 N HN 0.448 8.827 8.380 -0.001 0.000 0.514 10 L N 0.981 122.163 121.223 -0.069 0.000 2.693 10 L HA 0.245 nan 4.340 nan 0.000 0.235 10 L C 1.008 177.765 176.870 -0.188 0.000 1.127 10 L CA -1.138 53.556 54.840 -0.244 0.000 0.914 10 L CB 0.157 41.978 42.059 -0.396 0.000 1.193 10 L HN 0.080 8.735 8.230 -0.013 -0.433 0.502 11 S N 2.048 117.738 115.700 -0.016 0.000 2.370 11 S HA -0.332 nan 4.470 nan 0.000 0.226 11 S C 1.259 175.894 174.600 0.059 0.000 1.033 11 S CA 3.791 62.029 58.200 0.062 0.000 1.011 11 S CB -0.197 63.039 63.200 0.060 0.000 0.852 11 S HN -0.430 8.038 8.310 -0.004 -0.161 0.457 12 E N -0.251 119.960 120.200 0.018 0.000 2.511 12 E HA -0.125 nan 4.350 nan 0.000 0.196 12 E C 1.027 177.660 176.600 0.054 0.000 1.066 12 E CA 1.031 57.452 56.400 0.035 0.000 0.871 12 E CB -1.001 28.711 29.700 0.019 0.000 0.863 12 E HN 0.379 8.735 8.360 -0.006 0.000 0.520 13 L N -1.497 119.749 121.223 0.039 0.000 2.558 13 L HA -0.047 nan 4.340 nan 0.000 0.225 13 L C -0.394 176.752 176.870 0.460 0.000 1.128 13 L CA 0.206 55.143 54.840 0.160 0.000 0.868 13 L CB 0.224 42.255 42.059 -0.046 0.000 1.006 13 L HN -0.532 7.491 8.230 -0.047 0.178 0.454 14 S N -0.714 115.225 115.700 0.398 0.000 2.566 14 S HA -0.146 nan 4.470 nan 0.000 0.280 14 S C -0.366 174.432 174.600 0.329 0.000 1.343 14 S CA 2.923 61.384 58.200 0.434 0.000 1.036 14 S CB 0.269 63.631 63.200 0.270 0.000 0.866 14 S HN -0.778 7.635 8.310 0.264 0.055 0.526 15 G N -0.658 108.336 108.800 0.323 0.000 2.340 15 G HA2 -0.115 nan 3.960 nan 0.000 0.282 15 G HA3 -0.115 nan 3.960 nan 0.000 0.282 15 G C -3.597 171.456 174.900 0.255 0.000 1.312 15 G CA -0.337 44.879 45.100 0.193 0.000 0.942 15 G HN 0.354 8.857 8.290 0.355 0.000 0.495 16 P HA 0.278 nan 4.420 nan 0.000 0.276 16 P C -1.659 175.729 177.300 0.147 0.000 1.235 16 P CA -0.448 62.740 63.100 0.147 0.000 0.772 16 P CB 0.309 32.041 31.700 0.054 0.000 0.871 17 W N 1.874 123.274 121.300 0.166 0.000 2.962 17 W HA 0.510 nan 4.660 nan 0.000 0.341 17 W C -1.151 175.554 176.519 0.310 0.000 1.155 17 W CA -0.960 56.530 57.345 0.242 0.000 1.165 17 W CB 3.733 33.376 29.460 0.304 0.000 1.435 17 W HN -0.372 7.982 8.180 0.474 0.110 0.546 18 R N -2.080 118.766 120.500 0.576 0.000 2.795 18 R HA 0.497 nan 4.340 nan 0.000 0.275 18 R C -1.202 175.367 176.300 0.448 0.000 0.981 18 R CA -2.515 53.859 56.100 0.456 0.000 0.917 18 R CB 4.139 34.595 30.300 0.260 0.000 1.202 18 R HN 0.714 9.333 8.270 0.582 0.000 0.469 19 T N 2.310 117.052 114.554 0.312 0.000 2.832 19 T HA 0.273 nan 4.350 nan 0.000 0.296 19 T C 0.004 174.635 174.700 -0.114 0.000 0.968 19 T CA 1.732 63.831 62.100 -0.001 0.000 1.107 19 T CB -0.088 68.706 68.868 -0.123 0.000 0.916 19 T HN 0.415 8.862 8.240 0.345 0.000 0.517 20 V N 5.401 125.152 119.914 -0.271 0.000 2.599 20 V HA 0.139 nan 4.120 nan 0.000 0.237 20 V C -0.464 175.366 176.094 -0.440 0.000 1.081 20 V CA 1.114 63.233 62.300 -0.301 0.000 1.107 20 V CB 1.354 33.041 31.823 -0.226 0.000 0.808 20 V HN 0.370 8.291 8.190 -0.450 0.000 0.486 21 Y N -3.637 116.488 120.300 -0.292 0.000 2.562 21 Y HA 0.199 nan 4.550 nan 0.000 0.345 21 Y C -2.016 173.687 175.900 -0.329 0.000 1.045 21 Y CA -1.109 56.847 58.100 -0.240 0.000 1.028 21 Y CB 4.464 42.822 38.460 -0.171 0.000 1.297 21 Y HN -0.673 7.417 8.280 -0.317 0.000 0.463 22 I N 1.180 121.737 120.570 -0.021 0.000 2.548 22 I HA 0.389 nan 4.170 nan 0.000 0.287 22 I C -0.916 175.184 176.117 -0.030 0.000 1.103 22 I CA -0.564 60.689 61.300 -0.077 0.000 1.049 22 I CB 3.346 41.300 38.000 -0.078 0.000 1.232 22 I HN 0.184 8.439 8.210 0.074 0.000 0.429 23 G N 5.597 114.368 108.800 -0.048 0.000 2.441 23 G HA2 0.360 nan 3.960 nan 0.000 0.334 23 G HA3 0.360 nan 3.960 nan 0.000 0.334 23 G C -2.584 172.291 174.900 -0.042 0.000 1.161 23 G CA -1.260 43.809 45.100 -0.052 0.000 0.935 23 G HN 0.788 8.934 8.290 -0.054 0.111 0.488 24 S N -1.169 114.507 115.700 -0.039 0.000 2.536 24 S HA 0.388 nan 4.470 nan 0.000 0.271 24 S C 0.097 174.675 174.600 -0.038 0.000 1.134 24 S CA -1.553 56.621 58.200 -0.044 0.000 0.897 24 S CB 1.254 64.432 63.200 -0.037 0.000 1.094 24 S HN -0.362 7.926 8.310 -0.038 0.000 0.473 25 T N 0.489 115.019 114.554 -0.039 0.000 2.995 25 T HA -0.013 nan 4.350 nan 0.000 0.269 25 T C 0.589 175.275 174.700 -0.022 0.000 1.091 25 T CA 1.182 63.264 62.100 -0.030 0.000 1.128 25 T CB 0.295 69.149 68.868 -0.024 0.000 0.891 25 T HN 0.403 8.614 8.240 -0.047 0.000 0.492 26 N N 2.018 120.704 118.700 -0.023 0.000 2.524 26 N HA 0.492 nan 4.740 nan 0.000 0.261 26 N C -1.245 174.265 175.510 0.001 0.000 0.998 26 N CA -3.783 49.261 53.050 -0.009 0.000 0.915 26 N CB 1.013 39.497 38.487 -0.005 0.000 1.187 26 N HN -0.597 7.732 8.380 -0.036 0.030 0.507 27 P HA -0.219 nan 4.420 nan 0.000 0.219 27 P C 1.130 178.448 177.300 0.030 0.000 1.146 27 P CA 1.927 65.035 63.100 0.015 0.000 0.808 27 P CB 0.456 32.163 31.700 0.011 0.000 0.779 28 E N -1.075 119.144 120.200 0.031 0.000 2.265 28 E HA -0.236 nan 4.350 nan 0.000 0.196 28 E C 1.350 177.989 176.600 0.064 0.000 0.996 28 E CA 2.285 58.710 56.400 0.041 0.000 0.832 28 E CB -0.779 28.943 29.700 0.036 0.000 0.756 28 E HN -0.208 8.392 8.360 0.024 -0.225 0.491 29 K N -3.933 116.513 120.400 0.078 0.000 2.217 29 K HA -0.093 nan 4.320 nan 0.000 0.202 29 K C 0.718 177.424 176.600 0.176 0.000 1.051 29 K CA 1.389 57.765 56.287 0.149 0.000 0.952 29 K CB 0.616 33.198 32.500 0.137 0.000 0.736 29 K HN -0.267 7.980 8.250 0.055 0.036 0.453 30 I N -8.435 112.202 120.570 0.113 0.000 4.082 30 I HA 0.184 nan 4.170 nan 0.000 0.337 30 I C -0.161 176.001 176.117 0.075 0.000 1.352 30 I CA -1.192 60.171 61.300 0.105 0.000 1.097 30 I CB 0.576 38.623 38.000 0.077 0.000 1.048 30 I HN -0.679 7.452 8.210 0.078 0.127 0.393 31 Q N 1.695 121.534 119.800 0.065 0.000 2.407 31 Q HA -0.059 nan 4.340 nan 0.000 0.214 31 Q C -0.495 175.538 176.000 0.055 0.000 1.043 31 Q CA -0.654 55.181 55.803 0.054 0.000 0.983 31 Q CB 0.810 29.574 28.738 0.042 0.000 1.211 31 Q HN -0.553 7.756 8.270 0.066 0.000 0.564 32 E N 1.336 121.565 120.200 0.049 0.000 2.558 32 E HA -0.453 nan 4.350 nan 0.000 0.255 32 E C -0.126 176.481 176.600 0.012 0.000 0.968 32 E CA 2.131 58.553 56.400 0.037 0.000 0.939 32 E CB -0.542 29.178 29.700 0.034 0.000 0.921 32 E HN 0.140 8.529 8.360 0.049 0.000 0.477 33 N N 1.073 119.766 118.700 -0.012 0.000 2.984 33 N HA -0.314 nan 4.740 nan 0.000 0.227 33 N C -0.389 175.120 175.510 -0.001 0.000 0.903 33 N CA 0.780 53.812 53.050 -0.030 0.000 0.995 33 N CB 0.074 38.542 38.487 -0.031 0.000 1.065 33 N HN 0.716 9.086 8.380 -0.016 0.000 0.585 34 G N -0.738 108.081 108.800 0.031 0.000 2.432 34 G HA2 0.208 nan 3.960 nan 0.000 0.257 34 G HA3 0.208 nan 3.960 nan 0.000 0.257 34 G C -1.132 173.805 174.900 0.062 0.000 1.238 34 G CA -1.575 43.562 45.100 0.061 0.000 0.838 34 G HN 0.041 8.192 8.290 0.037 0.162 0.547 35 P HA -0.114 nan 4.420 nan 0.000 0.225 35 P C 0.027 177.241 177.300 -0.144 0.000 1.148 35 P CA 1.845 64.901 63.100 -0.074 0.000 0.779 35 P CB 0.367 31.927 31.700 -0.232 0.000 0.780 36 F N -3.130 116.890 119.950 0.118 0.000 2.641 36 F HA 0.170 nan 4.527 nan 0.000 0.302 36 F C -0.272 175.546 175.800 0.030 0.000 1.098 36 F CA -0.823 57.234 58.000 0.095 0.000 1.318 36 F CB 0.118 39.159 39.000 0.070 0.000 1.035 36 F HN -0.151 8.272 8.300 0.278 0.043 0.551 37 R N 2.842 123.421 120.500 0.131 0.000 3.701 37 R HA 0.057 nan 4.340 nan 0.000 0.210 37 R C -1.167 175.166 176.300 0.056 0.000 1.598 37 R CA -0.609 55.529 56.100 0.064 0.000 1.427 37 R CB -1.348 29.010 30.300 0.096 0.000 1.339 37 R HN -0.847 7.442 8.270 0.126 0.057 0.720 38 T N 0.096 114.640 114.554 -0.018 0.000 2.749 38 T HA 0.337 nan 4.350 nan 0.000 0.287 38 T C -0.604 174.157 174.700 0.103 0.000 0.970 38 T CA -1.902 60.224 62.100 0.043 0.000 0.980 38 T CB 0.750 69.431 68.868 -0.312 0.000 0.924 38 T HN -0.458 7.732 8.240 -0.031 0.032 0.456 39 Y N 6.057 126.607 120.300 0.417 0.000 2.535 39 Y HA 0.237 nan 4.550 nan 0.000 0.349 39 Y C -0.460 175.782 175.900 0.569 0.000 0.992 39 Y CA -1.795 56.553 58.100 0.413 0.000 1.248 39 Y CB -0.271 38.390 38.460 0.335 0.000 1.124 39 Y HN 0.520 9.234 8.280 0.723 0.000 0.520 40 F N 4.704 124.883 119.950 0.381 0.000 2.553 40 F HA -0.071 nan 4.527 nan 0.000 0.356 40 F C 0.247 176.244 175.800 0.328 0.000 1.142 40 F CA 0.818 59.040 58.000 0.371 0.000 1.322 40 F CB -0.112 39.095 39.000 0.345 0.000 1.126 40 F HN 0.157 8.885 8.300 0.713 0.000 0.599 41 R N -0.444 120.287 120.500 0.385 0.000 2.320 41 R HA 0.211 nan 4.340 nan 0.000 0.193 41 R C -1.024 175.414 176.300 0.229 0.000 0.885 41 R CA 0.559 56.808 56.100 0.248 0.000 1.085 41 R CB 3.144 33.536 30.300 0.154 0.000 1.253 41 R HN 0.541 8.991 8.270 0.301 0.000 0.636 42 E N -2.203 118.127 120.200 0.217 0.000 2.375 42 E HA 0.467 nan 4.350 nan 0.000 0.280 42 E C -2.643 174.038 176.600 0.134 0.000 0.972 42 E CA -0.156 56.372 56.400 0.214 0.000 0.782 42 E CB 3.964 33.715 29.700 0.084 0.000 1.229 42 E HN -0.571 7.904 8.360 0.192 0.000 0.439 43 L N 2.658 123.952 121.223 0.118 0.000 2.410 43 L HA 0.764 nan 4.340 nan 0.000 0.270 43 L C -1.892 174.924 176.870 -0.089 0.000 0.983 43 L CA -1.000 53.685 54.840 -0.259 0.000 0.822 43 L CB 3.824 45.486 42.059 -0.662 0.000 1.285 43 L HN 0.723 9.155 8.230 0.336 0.000 0.409 44 V N 2.113 121.882 119.914 -0.241 0.000 2.443 44 V HA 0.543 nan 4.120 nan 0.000 0.293 44 V C -1.130 174.838 176.094 -0.211 0.000 1.021 44 V CA -1.319 60.945 62.300 -0.059 0.000 0.848 44 V CB 1.545 33.394 31.823 0.042 0.000 0.998 44 V HN 0.244 8.172 8.190 -0.436 0.000 0.424 45 F N 7.363 127.276 119.950 -0.063 0.000 2.415 45 F HA 0.426 nan 4.527 nan 0.000 0.348 45 F C -0.811 174.987 175.800 -0.003 0.000 1.119 45 F CA -0.957 57.007 58.000 -0.060 0.000 1.069 45 F CB 1.692 40.670 39.000 -0.037 0.000 1.124 45 F HN 0.341 8.877 8.300 0.394 0.000 0.472 46 D N 5.694 126.197 120.400 0.173 0.000 2.464 46 D HA 0.155 nan 4.640 nan 0.000 0.243 46 D C -0.046 176.334 176.300 0.134 0.000 1.104 46 D CA -1.962 52.113 54.000 0.126 0.000 0.883 46 D CB 0.892 41.739 40.800 0.078 0.000 1.050 46 D HN 0.309 8.763 8.370 0.139 0.000 0.524 47 D N 6.334 126.808 120.400 0.123 0.000 2.182 47 D HA -0.257 nan 4.640 nan 0.000 0.201 47 D C 1.114 177.459 176.300 0.074 0.000 0.986 47 D CA 2.835 56.896 54.000 0.101 0.000 0.847 47 D CB 0.110 40.954 40.800 0.074 0.000 0.942 47 D HN 0.421 8.863 8.370 0.119 0.000 0.467 48 E N -1.667 118.570 120.200 0.062 0.000 2.158 48 E HA -0.137 nan 4.350 nan 0.000 0.191 48 E C 1.223 177.850 176.600 0.045 0.000 0.982 48 E CA 1.786 58.214 56.400 0.046 0.000 0.823 48 E CB 0.280 30.003 29.700 0.038 0.000 0.766 48 E HN -0.410 8.124 8.360 0.065 -0.135 0.468 49 K N -3.618 116.814 120.400 0.054 0.000 2.367 49 K HA 0.155 nan 4.320 nan 0.000 0.194 49 K C 0.763 177.399 176.600 0.061 0.000 1.027 49 K CA -1.080 55.236 56.287 0.049 0.000 1.075 49 K CB 0.670 33.197 32.500 0.046 0.000 0.845 49 K HN -0.478 8.087 8.250 0.062 -0.278 0.529 50 G N 1.238 110.088 108.800 0.084 0.000 2.314 50 G HA2 -0.390 nan 3.960 nan 0.000 0.292 50 G HA3 -0.390 nan 3.960 nan 0.000 0.292 50 G C -1.585 173.416 174.900 0.168 0.000 1.059 50 G CA 0.681 45.846 45.100 0.109 0.000 0.982 50 G HN -0.186 8.003 8.290 0.087 0.154 0.505 51 T N -5.730 108.927 114.554 0.171 0.000 2.907 51 T HA 0.932 nan 4.350 nan 0.000 0.290 51 T C -1.715 173.001 174.700 0.026 0.000 1.066 51 T CA -2.476 59.708 62.100 0.141 0.000 1.012 51 T CB 3.592 72.493 68.868 0.055 0.000 1.184 51 T HN -0.568 7.760 8.240 0.147 0.000 0.522 52 V N -0.346 119.464 119.914 -0.173 0.000 2.668 52 V HA 0.554 nan 4.120 nan 0.000 0.304 52 V C -1.949 173.799 176.094 -0.577 0.000 1.071 52 V CA -0.251 61.683 62.300 -0.609 0.000 0.894 52 V CB 3.052 34.234 31.823 -1.068 0.000 1.008 52 V HN 0.293 8.433 8.190 -0.084 0.000 0.425 53 D N 6.212 126.269 120.400 -0.572 0.000 2.193 53 D HA 0.708 nan 4.640 nan 0.000 0.244 53 D C -1.368 174.494 176.300 -0.730 0.000 1.064 53 D CA -0.766 52.976 54.000 -0.430 0.000 0.845 53 D CB 3.047 43.773 40.800 -0.125 0.000 1.148 53 D HN 0.351 8.379 8.370 -0.569 0.000 0.464 54 F N 1.966 121.529 119.950 -0.644 0.000 2.436 54 F HA 0.578 nan 4.527 nan 0.000 0.340 54 F C -0.990 174.389 175.800 -0.701 0.000 1.113 54 F CA -1.100 56.508 58.000 -0.652 0.000 1.022 54 F CB 2.549 41.201 39.000 -0.580 0.000 1.128 54 F HN 0.945 8.961 8.300 -0.283 0.114 0.466 55 Y N 1.614 121.838 120.300 -0.127 0.000 2.331 55 Y HA 0.652 nan 4.550 nan 0.000 0.334 55 Y C -1.780 174.088 175.900 -0.054 0.000 0.960 55 Y CA -1.242 56.778 58.100 -0.134 0.000 1.130 55 Y CB 1.803 40.204 38.460 -0.099 0.000 1.164 55 Y HN 0.179 8.387 8.280 -0.119 0.000 0.458 56 F N -0.551 119.424 119.950 0.041 0.000 2.741 56 F HA 0.632 nan 4.527 nan 0.000 0.313 56 F C -2.751 173.163 175.800 0.189 0.000 1.153 56 F CA -1.884 56.179 58.000 0.106 0.000 0.931 56 F CB 2.907 41.932 39.000 0.042 0.000 1.335 56 F HN 0.695 8.722 8.300 -0.454 0.000 0.460 57 S N -0.987 115.096 115.700 0.637 0.000 2.536 57 S HA 0.848 nan 4.470 nan 0.000 0.298 57 S C -1.796 173.296 174.600 0.821 0.000 1.083 57 S CA -1.173 57.393 58.200 0.610 0.000 0.995 57 S CB 2.371 65.884 63.200 0.522 0.000 1.058 57 S HN 0.331 9.075 8.310 0.724 0.000 0.488 58 V N -3.547 116.769 119.914 0.670 0.000 2.971 58 V HA 0.527 nan 4.120 nan 0.000 0.309 58 V C -2.239 173.886 176.094 0.052 0.000 1.130 58 V CA -2.328 60.230 62.300 0.429 0.000 0.964 58 V CB 3.292 35.315 31.823 0.334 0.000 1.029 58 V HN 0.809 9.334 8.190 0.559 0.000 0.427 59 K N 2.428 122.568 120.400 -0.434 0.000 2.263 59 K HA 0.457 nan 4.320 nan 0.000 0.272 59 K C -0.727 175.677 176.600 -0.327 0.000 1.033 59 K CA -0.658 55.163 56.287 -0.777 0.000 0.884 59 K CB 1.110 32.783 32.500 -1.379 0.000 1.107 59 K HN 0.414 8.482 8.250 -0.302 0.000 0.460 60 R N 5.698 126.070 120.500 -0.212 0.000 2.337 60 R HA 0.194 nan 4.340 nan 0.000 0.319 60 R C -0.786 175.446 176.300 -0.112 0.000 0.954 60 R CA -2.695 53.337 56.100 -0.114 0.000 0.840 60 R CB 0.687 30.956 30.300 -0.051 0.000 1.164 60 R HN 0.429 8.570 8.270 -0.215 0.000 0.472 61 D N 5.182 125.521 120.400 -0.102 0.000 2.803 61 D HA -0.312 nan 4.640 nan 0.000 0.233 61 D C 0.372 176.615 176.300 -0.095 0.000 1.182 61 D CA 0.646 54.597 54.000 -0.081 0.000 0.726 61 D CB -0.544 40.226 40.800 -0.051 0.000 0.987 61 D HN 0.579 9.085 8.370 -0.094 -0.192 0.412 62 G N -1.942 106.775 108.800 -0.138 0.000 2.212 62 G HA2 -0.426 nan 3.960 nan 0.000 0.266 62 G HA3 -0.426 nan 3.960 nan 0.000 0.266 62 G C -0.863 173.941 174.900 -0.161 0.000 0.978 62 G CA 0.045 45.062 45.100 -0.137 0.000 0.632 62 G HN 0.105 8.298 8.290 -0.161 0.000 0.537 63 K N 0.177 120.470 120.400 -0.179 0.000 2.318 63 K HA 0.359 nan 4.320 nan 0.000 0.249 63 K C -1.469 175.021 176.600 -0.183 0.000 0.942 63 K CA -2.238 53.978 56.287 -0.118 0.000 0.808 63 K CB 1.912 34.395 32.500 -0.029 0.000 1.189 63 K HN -0.684 7.394 8.250 -0.176 0.067 0.428 64 W N 0.247 121.537 121.300 -0.016 0.000 2.316 64 W HA 0.170 nan 4.660 nan 0.000 0.311 64 W C 0.028 176.586 176.519 0.066 0.000 1.217 64 W CA -0.102 57.266 57.345 0.038 0.000 1.199 64 W CB 1.121 30.608 29.460 0.046 0.000 1.202 64 W HN 0.150 8.451 8.180 0.202 0.000 0.528 65 K N 3.195 123.804 120.400 0.349 0.000 2.324 65 K HA 0.346 nan 4.320 nan 0.000 0.253 65 K C -1.632 175.113 176.600 0.243 0.000 0.932 65 K CA -1.629 54.794 56.287 0.228 0.000 0.799 65 K CB 3.043 35.627 32.500 0.140 0.000 1.154 65 K HN 0.732 9.118 8.250 0.403 0.106 0.425 66 N N 2.131 120.919 118.700 0.147 0.000 2.425 66 N HA 0.581 nan 4.740 nan 0.000 0.268 66 N C -0.588 174.894 175.510 -0.048 0.000 0.991 66 N CA -0.253 52.847 53.050 0.085 0.000 0.931 66 N CB 1.116 39.661 38.487 0.097 0.000 1.130 66 N HN 0.196 8.650 8.380 0.123 0.000 0.493 67 V N 4.116 123.862 119.914 -0.279 0.000 2.628 67 V HA 0.277 nan 4.120 nan 0.000 0.306 67 V C -1.628 174.110 176.094 -0.593 0.000 1.045 67 V CA -1.705 60.284 62.300 -0.518 0.000 0.905 67 V CB 3.039 34.297 31.823 -0.942 0.000 0.997 67 V HN 0.984 8.978 8.190 -0.327 0.000 0.436 68 H N 5.506 124.288 119.070 -0.480 0.000 2.589 68 H HA 0.541 nan 4.556 nan 0.000 0.335 68 H C -1.319 173.758 175.328 -0.419 0.000 1.019 68 H CA -1.058 54.685 56.048 -0.509 0.000 1.213 68 H CB 1.062 30.647 29.762 -0.294 0.000 1.472 68 H HN 0.111 8.253 8.280 -0.230 0.000 0.508 69 V N 8.520 127.959 119.914 -0.791 0.000 2.588 69 V HA 0.241 nan 4.120 nan 0.000 0.304 69 V C -2.026 173.776 176.094 -0.487 0.000 1.042 69 V CA -0.844 61.115 62.300 -0.568 0.000 0.877 69 V CB 3.565 35.185 31.823 -0.337 0.000 0.996 69 V HN 0.707 8.523 8.190 -0.624 0.000 0.425 70 K N 7.120 127.274 120.400 -0.410 0.000 2.235 70 K HA 0.733 nan 4.320 nan 0.000 0.266 70 K C -1.624 174.929 176.600 -0.079 0.000 0.980 70 K CA -1.219 54.937 56.287 -0.219 0.000 0.849 70 K CB 2.449 34.841 32.500 -0.180 0.000 1.098 70 K HN 0.321 8.337 8.250 -0.390 0.000 0.445 71 A N 5.668 128.485 122.820 -0.005 0.000 2.337 71 A HA 0.783 nan 4.320 nan 0.000 0.331 71 A C -1.624 176.061 177.584 0.168 0.000 1.137 71 A CA -1.896 50.195 52.037 0.089 0.000 0.807 71 A CB 3.372 22.457 19.000 0.142 0.000 1.250 71 A HN 0.837 8.959 8.150 -0.048 0.000 0.468 72 T N 1.864 116.547 114.554 0.215 0.000 2.848 72 T HA 0.498 nan 4.350 nan 0.000 0.285 72 T C -1.181 173.581 174.700 0.103 0.000 0.995 72 T CA -0.633 61.570 62.100 0.171 0.000 0.970 72 T CB 1.896 70.807 68.868 0.070 0.000 0.976 72 T HN 0.057 8.413 8.240 0.193 0.000 0.441 73 K N 5.198 125.549 120.400 -0.081 0.000 2.276 73 K HA 0.129 nan 4.320 nan 0.000 0.259 73 K C -0.811 175.656 176.600 -0.221 0.000 1.001 73 K CA 0.340 56.330 56.287 -0.495 0.000 0.927 73 K CB 1.022 33.199 32.500 -0.538 0.000 0.969 73 K HN 0.524 8.795 8.250 0.034 0.000 0.490 74 Q N 1.614 121.279 119.800 -0.225 0.000 2.458 74 Q HA 0.277 nan 4.340 nan 0.000 0.282 74 Q C 0.382 176.323 176.000 -0.098 0.000 1.106 74 Q CA -1.613 54.125 55.803 -0.109 0.000 0.814 74 Q CB 3.150 31.848 28.738 -0.066 0.000 1.425 74 Q HN 0.099 8.170 8.270 -0.332 0.000 0.437 75 D N 1.504 121.870 120.400 -0.057 0.000 2.133 75 D HA -0.325 nan 4.640 nan 0.000 0.195 75 D C 0.237 176.512 176.300 -0.042 0.000 0.997 75 D CA 2.930 56.905 54.000 -0.042 0.000 0.840 75 D CB -0.536 40.249 40.800 -0.025 0.000 0.947 75 D HN 0.715 9.058 8.370 -0.045 0.000 0.452 76 D N -1.911 118.465 120.400 -0.039 0.000 2.172 76 D HA -0.216 nan 4.640 nan 0.000 0.196 76 D C 0.899 177.178 176.300 -0.036 0.000 0.999 76 D CA 0.737 54.719 54.000 -0.029 0.000 0.856 76 D CB 0.373 41.159 40.800 -0.023 0.000 0.934 76 D HN -0.235 8.110 8.370 -0.038 0.002 0.453 77 G N -2.855 105.899 108.800 -0.076 0.000 2.218 77 G HA2 -0.280 nan 3.960 nan 0.000 0.216 77 G HA3 -0.280 nan 3.960 nan 0.000 0.216 77 G C -1.231 173.602 174.900 -0.111 0.000 0.994 77 G CA 0.023 45.071 45.100 -0.088 0.000 0.637 77 G HN 0.026 8.093 8.290 -0.102 0.162 0.505 78 T N -3.713 110.797 114.554 -0.073 0.000 2.824 78 T HA 0.346 nan 4.350 nan 0.000 0.277 78 T C -1.599 173.065 174.700 -0.060 0.000 0.975 78 T CA -1.623 60.497 62.100 0.034 0.000 0.966 78 T CB 1.449 70.353 68.868 0.060 0.000 1.054 78 T HN -0.787 7.338 8.240 -0.061 0.079 0.533 79 Y N -2.190 118.210 120.300 0.168 0.000 2.524 79 Y HA 0.692 nan 4.550 nan 0.000 0.344 79 Y C -0.884 175.094 175.900 0.130 0.000 1.012 79 Y CA -1.215 56.980 58.100 0.158 0.000 1.068 79 Y CB 3.772 42.367 38.460 0.225 0.000 1.249 79 Y HN 0.121 8.709 8.280 0.513 0.000 0.468 80 V N -4.906 115.143 119.914 0.226 0.000 2.823 80 V HA 0.984 nan 4.120 nan 0.000 0.312 80 V C -2.331 173.819 176.094 0.093 0.000 1.072 80 V CA -3.294 59.086 62.300 0.133 0.000 0.937 80 V CB 3.147 35.016 31.823 0.076 0.000 1.013 80 V HN 0.252 8.567 8.190 0.209 0.000 0.430 81 A N 1.769 124.619 122.820 0.050 0.000 2.604 81 A HA 0.499 nan 4.320 nan 0.000 0.295 81 A C -2.599 174.999 177.584 0.022 0.000 1.067 81 A CA -0.081 51.959 52.037 0.006 0.000 0.683 81 A CB 3.290 22.247 19.000 -0.073 0.000 1.281 81 A HN 0.216 8.401 8.150 0.059 0.000 0.407 82 D N 1.154 121.564 120.400 0.015 0.000 2.280 82 D HA 0.556 nan 4.640 nan 0.000 0.236 82 D C -1.456 174.902 176.300 0.097 0.000 1.082 82 D CA -0.291 53.730 54.000 0.036 0.000 0.834 82 D CB 1.689 42.493 40.800 0.006 0.000 1.100 82 D HN 0.304 8.669 8.370 -0.009 0.000 0.486 83 Y N 5.036 125.310 120.300 -0.043 0.000 2.262 83 Y HA -0.086 nan 4.550 nan 0.000 0.317 83 Y C -2.673 173.208 175.900 -0.031 0.000 1.230 83 Y CA 0.099 58.161 58.100 -0.064 0.000 1.166 83 Y CB 2.349 40.752 38.460 -0.095 0.000 1.254 83 Y HN -0.043 8.376 8.280 0.097 -0.080 0.405 84 E N 2.452 122.316 120.200 -0.561 0.000 2.328 84 E HA -0.308 nan 4.350 nan 0.000 0.233 84 E C -1.234 175.286 176.600 -0.133 0.000 1.219 84 E CA 0.910 57.058 56.400 -0.421 0.000 0.717 84 E CB -1.162 28.154 29.700 -0.640 0.000 1.210 84 E HN 0.622 8.684 8.360 -0.497 0.000 0.381 85 G N -6.029 102.720 108.800 -0.085 0.000 2.318 85 G HA2 -0.282 nan 3.960 nan 0.000 0.367 85 G HA3 -0.282 nan 3.960 nan 0.000 0.367 85 G C -2.129 172.780 174.900 0.016 0.000 1.260 85 G CA -0.547 44.539 45.100 -0.024 0.000 1.055 85 G HN -0.518 7.701 8.290 -0.105 0.008 0.484 86 Q N 0.767 120.583 119.800 0.025 0.000 2.245 86 Q HA 0.603 nan 4.340 nan 0.000 0.256 86 Q C -0.985 175.048 176.000 0.055 0.000 0.942 86 Q CA -1.177 54.647 55.803 0.035 0.000 0.896 86 Q CB 2.568 31.318 28.738 0.019 0.000 1.272 86 Q HN -0.182 8.097 8.270 0.016 0.000 0.442 87 N N 0.825 119.566 118.700 0.068 0.000 2.238 87 N HA 0.689 nan 4.740 nan 0.000 0.302 87 N C -1.652 173.907 175.510 0.082 0.000 1.072 87 N CA -0.400 52.698 53.050 0.081 0.000 0.792 87 N CB 3.591 42.149 38.487 0.119 0.000 1.425 87 N HN 0.273 8.690 8.380 0.061 0.000 0.478 88 V N 1.561 121.521 119.914 0.076 0.000 2.407 88 V HA 0.603 nan 4.120 nan 0.000 0.291 88 V C -2.073 174.104 176.094 0.138 0.000 1.018 88 V CA -0.901 61.455 62.300 0.093 0.000 0.842 88 V CB 1.729 33.567 31.823 0.025 0.000 0.996 88 V HN 0.216 8.433 8.190 0.045 0.000 0.426 89 F N 9.969 129.947 119.950 0.047 0.000 2.436 89 F HA 0.799 nan 4.527 nan 0.000 0.340 89 F C -2.658 173.226 175.800 0.140 0.000 1.113 89 F CA -2.049 55.992 58.000 0.069 0.000 1.022 89 F CB 4.040 43.100 39.000 0.100 0.000 1.128 89 F HN 1.115 9.532 8.300 0.375 0.109 0.466 90 K N 7.515 127.740 120.400 -0.291 0.000 2.471 90 K HA 0.471 nan 4.320 nan 0.000 0.252 90 K C -2.025 174.397 176.600 -0.296 0.000 0.938 90 K CA -1.746 54.454 56.287 -0.145 0.000 0.796 90 K CB 3.345 35.808 32.500 -0.060 0.000 1.161 90 K HN 0.807 8.740 8.250 -0.529 0.000 0.425 91 I N 6.682 127.188 120.570 -0.106 0.000 2.337 91 I HA 0.103 nan 4.170 nan 0.000 0.291 91 I C -0.019 176.098 176.117 -0.000 0.000 1.046 91 I CA 0.916 62.172 61.300 -0.073 0.000 1.324 91 I CB 0.126 38.171 38.000 0.075 0.000 1.409 91 I HN 0.355 8.608 8.210 0.073 0.000 0.494 92 V N 7.954 127.869 119.914 0.002 0.000 2.825 92 V HA 0.054 nan 4.120 nan 0.000 0.246 92 V C -0.175 175.956 176.094 0.062 0.000 1.068 92 V CA 0.599 62.920 62.300 0.036 0.000 1.088 92 V CB 0.324 32.167 31.823 0.034 0.000 0.733 92 V HN 0.458 8.636 8.190 -0.020 0.000 0.468 93 S N -1.311 114.438 115.700 0.082 0.000 2.566 93 S HA 0.208 nan 4.470 nan 0.000 0.273 93 S C -2.870 171.734 174.600 0.007 0.000 1.157 93 S CA -0.132 58.145 58.200 0.127 0.000 0.938 93 S CB 2.305 65.664 63.200 0.266 0.000 1.087 93 S HN -0.561 7.792 8.310 0.072 0.000 0.474 94 L N 4.446 125.611 121.223 -0.096 0.000 2.424 94 L HA 0.876 nan 4.340 nan 0.000 0.258 94 L C -2.068 174.655 176.870 -0.245 0.000 0.995 94 L CA -0.828 53.850 54.840 -0.270 0.000 0.821 94 L CB 4.217 46.221 42.059 -0.092 0.000 1.383 94 L HN 0.049 8.277 8.230 -0.002 0.000 0.410 95 S N 2.579 118.126 115.700 -0.256 0.000 2.661 95 S HA 0.342 nan 4.470 nan 0.000 0.268 95 S C -0.303 174.331 174.600 0.058 0.000 1.162 95 S CA -0.533 57.658 58.200 -0.015 0.000 0.817 95 S CB 1.712 65.012 63.200 0.167 0.000 1.141 95 S HN 0.541 8.685 8.310 -0.278 0.000 0.477 96 R N -1.710 118.828 120.500 0.063 0.000 2.200 96 R HA -0.125 nan 4.340 nan 0.000 0.234 96 R C 0.777 177.067 176.300 -0.016 0.000 1.127 96 R CA 2.224 58.344 56.100 0.034 0.000 0.989 96 R CB -0.328 29.979 30.300 0.013 0.000 0.869 96 R HN 0.536 8.844 8.270 0.064 0.000 0.459 97 T N -9.611 104.973 114.554 0.050 0.000 2.955 97 T HA 0.339 nan 4.350 nan 0.000 0.251 97 T C -1.087 173.697 174.700 0.140 0.000 1.002 97 T CA 0.481 62.577 62.100 -0.006 0.000 0.970 97 T CB 2.259 71.157 68.868 0.049 0.000 1.091 97 T HN -0.490 7.786 8.240 0.137 0.046 0.495 98 H N 0.291 119.508 119.070 0.246 0.000 2.865 98 H HA 0.948 nan 4.556 nan 0.000 0.372 98 H C -3.132 172.504 175.328 0.513 0.000 1.173 98 H CA -2.069 54.226 56.048 0.411 0.000 1.147 98 H CB 3.119 33.021 29.762 0.233 0.000 1.805 98 H HN -0.582 7.848 8.280 0.249 0.000 0.553 99 L N 0.362 121.840 121.223 0.425 0.000 2.470 99 L HA 0.567 nan 4.340 nan 0.000 0.268 99 L C -2.600 174.488 176.870 0.362 0.000 0.964 99 L CA -0.602 54.374 54.840 0.226 0.000 0.839 99 L CB 3.512 45.638 42.059 0.111 0.000 1.276 99 L HN 0.014 8.627 8.230 0.638 0.000 0.403 100 V N 7.145 127.216 119.914 0.262 0.000 2.409 100 V HA 0.736 nan 4.120 nan 0.000 0.291 100 V C -2.060 174.107 176.094 0.120 0.000 1.020 100 V CA -1.713 60.717 62.300 0.217 0.000 0.848 100 V CB 1.822 33.760 31.823 0.192 0.000 0.990 100 V HN 0.912 9.203 8.190 0.168 0.000 0.430 101 A N 6.763 129.648 122.820 0.108 0.000 2.479 101 A HA 0.918 nan 4.320 nan 0.000 0.296 101 A C -2.985 174.587 177.584 -0.021 0.000 1.121 101 A CA -1.959 50.025 52.037 -0.088 0.000 0.743 101 A CB 3.611 22.407 19.000 -0.340 0.000 1.323 101 A HN 0.675 8.930 8.150 0.176 0.000 0.415 102 H N 0.368 119.285 119.070 -0.255 0.000 2.609 102 H HA 0.524 nan 4.556 nan 0.000 0.344 102 H C -2.283 172.965 175.328 -0.134 0.000 1.040 102 H CA -2.269 53.697 56.048 -0.138 0.000 1.216 102 H CB 2.840 32.543 29.762 -0.098 0.000 1.529 102 H HN 0.435 8.550 8.280 -0.275 0.000 0.519 103 N N 6.264 124.934 118.700 -0.051 0.000 2.258 103 N HA 0.604 nan 4.740 nan 0.000 0.299 103 N C -2.210 173.207 175.510 -0.155 0.000 1.047 103 N CA -0.878 52.138 53.050 -0.057 0.000 0.814 103 N CB 4.021 42.612 38.487 0.173 0.000 1.413 103 N HN 0.599 8.957 8.380 0.142 0.107 0.478 104 I N 3.707 124.181 120.570 -0.159 0.000 2.362 104 I HA 0.398 nan 4.170 nan 0.000 0.289 104 I C -2.240 173.834 176.117 -0.072 0.000 0.994 104 I CA -1.164 60.061 61.300 -0.124 0.000 1.158 104 I CB 2.063 39.988 38.000 -0.124 0.000 1.315 104 I HN 0.584 8.725 8.210 -0.116 0.000 0.451 105 N N 6.982 125.622 118.700 -0.099 0.000 2.314 105 N HA 0.645 nan 4.740 nan 0.000 0.304 105 N C -2.296 173.197 175.510 -0.029 0.000 1.073 105 N CA -1.110 51.907 53.050 -0.057 0.000 0.822 105 N CB 3.928 42.326 38.487 -0.147 0.000 1.280 105 N HN 0.564 8.868 8.380 -0.127 0.000 0.489 106 V N 4.497 124.413 119.914 0.003 0.000 2.409 106 V HA 0.515 nan 4.120 nan 0.000 0.290 106 V C -1.041 175.054 176.094 0.003 0.000 1.017 106 V CA -1.610 60.691 62.300 0.002 0.000 0.841 106 V CB 1.656 33.480 31.823 0.002 0.000 1.003 106 V HN 0.286 8.488 8.190 0.021 0.000 0.426 107 D N 6.814 127.213 120.400 -0.001 0.000 2.398 107 D HA 0.096 nan 4.640 nan 0.000 0.264 107 D C 0.972 177.223 176.300 -0.081 0.000 1.263 107 D CA -0.682 53.296 54.000 -0.036 0.000 1.037 107 D CB 0.975 41.756 40.800 -0.032 0.000 1.101 107 D HN 0.100 8.473 8.370 0.007 0.000 0.551 108 K N -1.557 118.730 120.400 -0.187 0.000 2.360 108 K HA -0.196 nan 4.320 nan 0.000 0.201 108 K C 0.913 177.386 176.600 -0.210 0.000 1.046 108 K CA 2.545 58.686 56.287 -0.243 0.000 0.945 108 K CB -0.131 32.153 32.500 -0.361 0.000 0.750 108 K HN 0.342 8.465 8.250 -0.212 0.000 0.464 109 H N -3.540 115.528 119.070 -0.004 0.000 2.505 109 H HA 0.187 nan 4.556 nan 0.000 0.289 109 H C 0.536 175.862 175.328 -0.002 0.000 1.052 109 H CA -1.118 54.928 56.048 -0.003 0.000 1.156 109 H CB -0.217 29.543 29.762 -0.003 0.000 1.507 109 H HN -0.661 7.684 8.280 -0.164 -0.164 0.548 110 G N -0.207 108.638 108.800 0.074 0.000 2.189 110 G HA2 -0.374 nan 3.960 nan 0.000 0.267 110 G HA3 -0.374 nan 3.960 nan 0.000 0.267 110 G C -0.368 174.557 174.900 0.042 0.000 0.975 110 G CA 0.487 45.615 45.100 0.047 0.000 0.644 110 G HN -0.255 7.886 8.290 0.029 0.166 0.537 111 Q N 0.358 120.191 119.800 0.056 0.000 2.313 111 Q HA -0.043 nan 4.340 nan 0.000 0.266 111 Q C -0.486 175.523 176.000 0.016 0.000 0.989 111 Q CA -0.077 55.749 55.803 0.040 0.000 0.890 111 Q CB 0.601 29.372 28.738 0.056 0.000 1.200 111 Q HN -0.413 8.059 8.270 0.079 -0.155 0.396 112 T N 7.013 121.571 114.554 0.006 0.000 2.767 112 T HA 0.432 nan 4.350 nan 0.000 0.288 112 T C -0.649 174.038 174.700 -0.022 0.000 0.963 112 T CA -0.130 61.965 62.100 -0.009 0.000 1.019 112 T CB 0.809 69.674 68.868 -0.004 0.000 0.923 112 T HN 0.229 8.474 8.240 0.009 0.000 0.468 113 T N 10.101 124.624 114.554 -0.051 0.000 2.812 113 T HA 0.398 nan 4.350 nan 0.000 0.282 113 T C -1.555 173.090 174.700 -0.092 0.000 0.990 113 T CA -0.644 61.409 62.100 -0.079 0.000 0.960 113 T CB 2.121 70.912 68.868 -0.128 0.000 0.948 113 T HN 0.788 8.884 8.240 -0.061 0.108 0.438 114 E N 5.865 126.039 120.200 -0.044 0.000 2.156 114 E HA 0.868 nan 4.350 nan 0.000 0.279 114 E C -1.578 175.018 176.600 -0.005 0.000 0.965 114 E CA -0.980 55.430 56.400 0.017 0.000 0.789 114 E CB 2.226 31.992 29.700 0.110 0.000 1.098 114 E HN 0.382 8.722 8.360 -0.035 0.000 0.397 115 L N 3.364 124.595 121.223 0.013 0.000 2.370 115 L HA 0.714 nan 4.340 nan 0.000 0.266 115 L C -1.316 175.605 176.870 0.085 0.000 1.002 115 L CA -1.122 53.713 54.840 -0.008 0.000 0.818 115 L CB 3.317 45.312 42.059 -0.106 0.000 1.325 115 L HN 0.797 9.049 8.230 0.035 0.000 0.418 116 T N -2.331 112.239 114.554 0.027 0.000 2.908 116 T HA 0.807 nan 4.350 nan 0.000 0.290 116 T C -0.946 173.750 174.700 -0.006 0.000 1.034 116 T CA -2.464 59.647 62.100 0.019 0.000 1.010 116 T CB 3.020 71.856 68.868 -0.053 0.000 1.068 116 T HN 0.263 8.496 8.240 -0.011 0.000 0.481 117 G N -0.523 108.274 108.800 -0.004 0.000 2.720 117 G HA2 0.745 nan 3.960 nan 0.000 0.295 117 G HA3 0.745 nan 3.960 nan 0.000 0.295 117 G C -3.729 171.037 174.900 -0.224 0.000 1.437 117 G CA 0.219 45.212 45.100 -0.178 0.000 0.886 117 G HN 0.011 8.322 8.290 0.036 0.000 0.509 118 L N 1.330 122.271 121.223 -0.470 0.000 2.356 118 L HA 1.039 nan 4.340 nan 0.000 0.277 118 L C -2.558 173.998 176.870 -0.525 0.000 0.996 118 L CA -1.859 52.849 54.840 -0.219 0.000 0.822 118 L CB 3.055 45.117 42.059 0.004 0.000 1.256 118 L HN 0.314 8.182 8.230 -0.604 0.000 0.413 119 F N 5.927 125.983 119.950 0.175 0.000 2.563 119 F HA 0.711 nan 4.527 nan 0.000 0.316 119 F C -1.962 174.114 175.800 0.460 0.000 1.076 119 F CA -1.542 56.605 58.000 0.246 0.000 0.921 119 F CB 3.960 43.089 39.000 0.215 0.000 1.209 119 F HN 0.470 8.998 8.300 0.381 0.000 0.462 120 V N 0.625 120.889 119.914 0.584 0.000 2.823 120 V HA 0.711 nan 4.120 nan 0.000 0.312 120 V C -2.351 173.807 176.094 0.106 0.000 1.072 120 V CA -2.889 59.620 62.300 0.348 0.000 0.937 120 V CB 4.096 36.013 31.823 0.157 0.000 1.013 120 V HN 0.603 9.113 8.190 0.534 0.000 0.430 121 K N 5.815 125.945 120.400 -0.449 0.000 2.143 121 K HA 0.520 nan 4.320 nan 0.000 0.272 121 K C -0.668 175.691 176.600 -0.402 0.000 1.001 121 K CA -1.263 54.475 56.287 -0.914 0.000 0.915 121 K CB 1.834 33.445 32.500 -1.482 0.000 1.047 121 K HN 0.528 8.470 8.250 -0.339 0.105 0.458 122 L N 5.552 126.586 121.223 -0.315 0.000 2.287 122 L HA 0.095 nan 4.340 nan 0.000 0.280 122 L C -1.419 175.348 176.870 -0.171 0.000 1.055 122 L CA -1.022 53.720 54.840 -0.163 0.000 0.863 122 L CB -0.533 41.476 42.059 -0.083 0.000 1.245 122 L HN 0.078 8.080 8.230 -0.381 0.000 0.432 123 N N 3.623 122.230 118.700 -0.156 0.000 2.419 123 N HA 0.084 nan 4.740 nan 0.000 0.264 123 N C -0.684 174.780 175.510 -0.076 0.000 1.031 123 N CA -0.102 52.876 53.050 -0.121 0.000 0.951 123 N CB 1.403 39.820 38.487 -0.117 0.000 1.101 123 N HN 0.032 8.325 8.380 -0.146 0.000 0.488 124 V N 6.209 126.089 119.914 -0.056 0.000 2.328 124 V HA 0.113 nan 4.120 nan 0.000 0.278 124 V C -0.474 175.610 176.094 -0.016 0.000 1.021 124 V CA -0.980 61.297 62.300 -0.039 0.000 0.838 124 V CB 0.159 31.961 31.823 -0.035 0.000 0.999 124 V HN 0.408 8.566 8.190 -0.053 0.000 0.447 125 E N 7.030 127.223 120.200 -0.012 0.000 2.373 125 E HA 0.021 nan 4.350 nan 0.000 0.263 125 E C 0.357 176.975 176.600 0.029 0.000 1.073 125 E CA -0.208 56.195 56.400 0.005 0.000 0.894 125 E CB 1.508 31.209 29.700 0.002 0.000 1.008 125 E HN 0.240 8.586 8.360 -0.022 0.000 0.420 126 D N 2.658 123.081 120.400 0.038 0.000 2.117 126 D HA -0.228 nan 4.640 nan 0.000 0.198 126 D C 1.729 178.071 176.300 0.071 0.000 0.982 126 D CA 3.603 57.640 54.000 0.062 0.000 0.828 126 D CB -0.037 40.794 40.800 0.052 0.000 0.967 126 D HN 0.460 8.847 8.370 0.029 0.000 0.464 127 E N -0.949 119.281 120.200 0.049 0.000 2.085 127 E HA -0.354 nan 4.350 nan 0.000 0.194 127 E C 1.711 178.346 176.600 0.058 0.000 0.994 127 E CA 3.692 60.121 56.400 0.049 0.000 0.801 127 E CB -0.401 29.318 29.700 0.032 0.000 0.743 127 E HN 0.419 8.801 8.360 0.037 0.000 0.453 128 D N -1.454 118.973 120.400 0.046 0.000 2.183 128 D HA -0.168 nan 4.640 nan 0.000 0.203 128 D C 2.360 178.704 176.300 0.074 0.000 0.969 128 D CA 2.838 56.863 54.000 0.042 0.000 0.842 128 D CB -0.624 40.180 40.800 0.007 0.000 0.957 128 D HN 0.101 8.492 8.370 0.035 0.000 0.484 129 L N -0.525 120.757 121.223 0.098 0.000 2.093 129 L HA -0.379 nan 4.340 nan 0.000 0.208 129 L C 2.096 179.154 176.870 0.313 0.000 1.085 129 L CA 3.213 58.160 54.840 0.177 0.000 0.755 129 L CB -0.115 42.080 42.059 0.227 0.000 0.904 129 L HN -0.293 7.907 8.230 0.081 0.079 0.435 130 E N -0.734 119.611 120.200 0.242 0.000 2.072 130 E HA -0.381 nan 4.350 nan 0.000 0.191 130 E C 2.235 178.946 176.600 0.186 0.000 0.985 130 E CA 3.371 59.914 56.400 0.239 0.000 0.801 130 E CB -0.349 29.437 29.700 0.143 0.000 0.750 130 E HN -0.036 8.428 8.360 0.174 0.000 0.452 131 K N -0.016 120.461 120.400 0.128 0.000 2.057 131 K HA -0.272 nan 4.320 nan 0.000 0.207 131 K C 2.003 178.644 176.600 0.069 0.000 1.049 131 K CA 2.735 59.071 56.287 0.083 0.000 0.931 131 K CB -0.291 32.247 32.500 0.064 0.000 0.714 131 K HN -0.567 7.754 8.250 0.120 0.000 0.440 132 F N 0.183 120.087 119.950 -0.076 0.000 2.146 132 F HA -0.308 nan 4.527 nan 0.000 0.298 132 F C 1.459 177.133 175.800 -0.210 0.000 1.096 132 F CA 3.383 61.262 58.000 -0.202 0.000 1.275 132 F CB 0.125 38.909 39.000 -0.360 0.000 1.008 132 F HN -0.570 7.849 8.300 0.199 0.000 0.480 133 W N -2.013 119.244 121.300 -0.072 0.000 2.388 133 W HA -0.443 nan 4.660 nan 0.000 0.294 133 W C 2.084 178.498 176.519 -0.175 0.000 1.212 133 W CA 2.896 60.139 57.345 -0.169 0.000 1.271 133 W CB 0.130 29.597 29.460 0.013 0.000 1.126 133 W HN -0.294 7.976 8.180 0.150 0.000 0.535 134 K N -0.108 120.351 120.400 0.099 0.000 2.025 134 K HA -0.361 nan 4.320 nan 0.000 0.207 134 K C 2.186 178.761 176.600 -0.042 0.000 1.049 134 K CA 3.197 59.507 56.287 0.038 0.000 0.933 134 K CB -0.147 32.376 32.500 0.038 0.000 0.714 134 K HN -0.200 8.128 8.250 0.131 0.000 0.438 135 L N -1.673 119.487 121.223 -0.105 0.000 2.042 135 L HA -0.379 nan 4.340 nan 0.000 0.210 135 L C 1.841 178.594 176.870 -0.196 0.000 1.076 135 L CA 3.546 58.303 54.840 -0.139 0.000 0.749 135 L CB -0.218 41.751 42.059 -0.150 0.000 0.893 135 L HN -0.234 7.938 8.230 -0.096 0.000 0.432 136 T N 1.128 115.471 114.554 -0.351 0.000 2.788 136 T HA -0.412 nan 4.350 nan 0.000 0.268 136 T C 1.840 176.472 174.700 -0.113 0.000 1.044 136 T CA 5.130 67.030 62.100 -0.333 0.000 1.139 136 T CB -0.648 67.862 68.868 -0.596 0.000 0.867 136 T HN -0.005 7.941 8.240 -0.489 0.000 0.454 137 E N 0.878 121.049 120.200 -0.048 0.000 2.072 137 E HA -0.325 nan 4.350 nan 0.000 0.190 137 E C 2.562 179.151 176.600 -0.019 0.000 0.982 137 E CA 3.186 59.585 56.400 -0.002 0.000 0.803 137 E CB -0.103 29.611 29.700 0.024 0.000 0.755 137 E HN -0.451 7.773 8.360 -0.055 0.103 0.453 138 D N 0.984 121.364 120.400 -0.032 0.000 2.158 138 D HA -0.243 nan 4.640 nan 0.000 0.197 138 D C 1.841 178.124 176.300 -0.029 0.000 0.995 138 D CA 2.665 56.649 54.000 -0.028 0.000 0.846 138 D CB -0.246 40.534 40.800 -0.032 0.000 0.941 138 D HN 0.111 8.382 8.370 -0.043 0.072 0.456 139 K N -4.289 116.086 120.400 -0.041 0.000 2.458 139 K HA 0.141 nan 4.320 nan 0.000 0.194 139 K C 0.849 177.436 176.600 -0.022 0.000 1.024 139 K CA -0.981 55.286 56.287 -0.033 0.000 1.108 139 K CB -0.178 32.295 32.500 -0.045 0.000 0.846 139 K HN -0.570 7.630 8.250 -0.060 0.014 0.518 140 G N -0.031 108.759 108.800 -0.016 0.000 2.249 140 G HA2 -0.369 nan 3.960 nan 0.000 0.273 140 G HA3 -0.369 nan 3.960 nan 0.000 0.273 140 G C -0.383 174.518 174.900 0.002 0.000 1.036 140 G CA 0.654 45.751 45.100 -0.005 0.000 0.824 140 G HN -0.196 7.875 8.290 -0.019 0.208 0.504 141 I N -0.324 120.246 120.570 -0.000 0.000 2.365 141 I HA -0.150 nan 4.170 nan 0.000 0.291 141 I C -0.725 175.419 176.117 0.045 0.000 1.004 141 I CA -0.134 61.175 61.300 0.016 0.000 1.311 141 I CB 0.832 38.833 38.000 0.002 0.000 1.401 141 I HN -0.374 7.828 8.210 -0.014 0.000 0.491 142 D N 6.151 126.581 120.400 0.050 0.000 2.350 142 D HA -0.004 nan 4.640 nan 0.000 0.249 142 D C 0.983 177.347 176.300 0.106 0.000 1.119 142 D CA -0.435 53.602 54.000 0.060 0.000 0.886 142 D CB 1.402 42.227 40.800 0.040 0.000 1.195 142 D HN 0.177 8.571 8.370 0.041 0.000 0.437 143 K N 4.957 125.431 120.400 0.123 0.000 2.218 143 K HA -0.383 nan 4.320 nan 0.000 0.205 143 K C 1.880 178.572 176.600 0.153 0.000 1.046 143 K CA 3.189 59.592 56.287 0.193 0.000 0.933 143 K CB 0.026 32.577 32.500 0.084 0.000 0.728 143 K HN 0.435 8.736 8.250 0.085 0.000 0.454 144 K N -1.332 119.120 120.400 0.088 0.000 2.362 144 K HA -0.198 nan 4.320 nan 0.000 0.200 144 K C 0.143 176.786 176.600 0.070 0.000 1.046 144 K CA 1.946 58.271 56.287 0.064 0.000 0.952 144 K CB -0.305 32.218 32.500 0.037 0.000 0.753 144 K HN 0.008 8.435 8.250 0.069 -0.136 0.466 145 N N -1.539 117.213 118.700 0.086 0.000 2.295 145 N HA 0.067 nan 4.740 nan 0.000 0.221 145 N C -1.396 174.180 175.510 0.109 0.000 1.129 145 N CA -0.342 52.755 53.050 0.079 0.000 0.836 145 N CB 0.449 38.973 38.487 0.062 0.000 1.040 145 N HN -0.168 8.079 8.380 0.096 0.191 0.494 146 V N -2.311 117.692 119.914 0.149 0.000 2.555 146 V HA 0.320 nan 4.120 nan 0.000 0.302 146 V C -1.086 175.086 176.094 0.131 0.000 1.038 146 V CA -0.699 61.710 62.300 0.183 0.000 0.887 146 V CB 1.792 33.781 31.823 0.278 0.000 0.991 146 V HN -0.740 7.470 8.190 0.154 0.073 0.434 147 V N 5.386 125.363 119.914 0.106 0.000 2.435 147 V HA 0.223 nan 4.120 nan 0.000 0.290 147 V C -0.901 175.179 176.094 -0.023 0.000 1.030 147 V CA -0.859 61.416 62.300 -0.041 0.000 0.881 147 V CB 0.585 32.277 31.823 -0.218 0.000 0.983 147 V HN 0.154 8.446 8.190 0.170 0.000 0.445 148 N N 4.350 122.995 118.700 -0.092 0.000 2.414 148 N HA 0.012 nan 4.740 nan 0.000 0.256 148 N C -0.175 175.260 175.510 -0.125 0.000 1.029 148 N CA -0.091 52.947 53.050 -0.021 0.000 0.948 148 N CB 1.037 39.520 38.487 -0.007 0.000 1.102 148 N HN 0.237 8.545 8.380 -0.120 0.000 0.496 149 F N 2.136 122.051 119.950 -0.058 0.000 2.749 149 F HA 0.058 nan 4.527 nan 0.000 0.300 149 F C 0.860 176.628 175.800 -0.053 0.000 1.103 149 F CA 0.689 58.658 58.000 -0.053 0.000 1.342 149 F CB 0.812 39.772 39.000 -0.067 0.000 1.098 149 F HN 0.299 8.796 8.300 0.329 0.000 0.586 150 L N -1.760 119.518 121.223 0.093 0.000 2.162 150 L HA -0.133 nan 4.340 nan 0.000 0.205 150 L C 0.189 177.058 176.870 -0.001 0.000 1.086 150 L CA 0.991 55.852 54.840 0.034 0.000 0.778 150 L CB 0.447 42.515 42.059 0.015 0.000 0.928 150 L HN -0.274 8.207 8.230 0.086 -0.200 0.446 151 E N -1.138 119.053 120.200 -0.015 0.000 2.916 151 E HA 0.124 nan 4.350 nan 0.000 0.217 151 E C -1.315 175.259 176.600 -0.043 0.000 1.100 151 E CA -0.944 55.434 56.400 -0.037 0.000 0.891 151 E CB -0.817 28.853 29.700 -0.050 0.000 1.311 151 E HN -0.615 8.022 8.360 -0.011 -0.283 0.421 152 N N 2.579 121.263 118.700 -0.027 0.000 2.454 152 N HA 0.085 nan 4.740 nan 0.000 0.291 152 N C -0.044 175.498 175.510 0.053 0.000 1.079 152 N CA 0.304 53.330 53.050 -0.040 0.000 0.893 152 N CB 2.178 40.587 38.487 -0.131 0.000 1.512 152 N HN -0.127 8.249 8.380 -0.007 0.000 0.497 153 E N 1.623 121.834 120.200 0.018 0.000 2.268 153 E HA -0.269 nan 4.350 nan 0.000 0.195 153 E C -0.649 175.873 176.600 -0.129 0.000 0.995 153 E CA 1.543 57.956 56.400 0.022 0.000 0.836 153 E CB -0.023 29.665 29.700 -0.020 0.000 0.763 153 E HN 0.302 8.648 8.360 -0.023 0.000 0.491 154 D N -0.346 119.979 120.400 -0.126 0.000 2.517 154 D HA 0.005 nan 4.640 nan 0.000 0.220 154 D C -1.061 175.136 176.300 -0.171 0.000 1.158 154 D CA -0.351 53.533 54.000 -0.193 0.000 0.992 154 D CB -1.066 39.655 40.800 -0.133 0.000 1.058 154 D HN -0.413 7.871 8.370 -0.089 0.032 0.516 155 H N 1.084 120.042 119.070 -0.187 0.000 2.855 155 H HA 0.523 nan 4.556 nan 0.000 0.363 155 H C -2.266 172.830 175.328 -0.386 0.000 1.185 155 H CA -2.825 53.096 56.048 -0.212 0.000 1.174 155 H CB -0.460 29.195 29.762 -0.178 0.000 1.857 155 H HN -0.541 7.188 8.280 -0.871 0.028 0.565 156 P HA 0.199 nan 4.420 nan 0.000 0.274 156 P C -1.748 175.284 177.300 -0.447 0.000 1.246 156 P CA -0.384 62.531 63.100 -0.309 0.000 0.795 156 P CB 0.790 32.415 31.700 -0.125 0.000 1.006 157 H N -0.420 118.543 119.070 -0.179 0.000 2.459 157 H HA 0.138 nan 4.556 nan 0.000 0.332 157 H C -1.359 173.861 175.328 -0.180 0.000 1.094 157 H CA -1.723 54.125 56.048 -0.333 0.000 1.224 157 H CB 0.809 30.438 29.762 -0.222 0.000 1.449 157 H HN 0.294 8.425 8.280 -0.250 0.000 0.484 158 P HA -0.028 nan 4.420 nan 0.000 0.233 158 P C -1.391 175.993 177.300 0.140 0.000 1.167 158 P CA 0.504 63.559 63.100 -0.076 0.000 0.770 158 P CB 0.939 32.395 31.700 -0.407 0.000 0.837 159 E N 0.000 120.380 120.200 0.300 0.000 2.725 159 E HA 0.000 nan 4.350 nan 0.000 0.291 159 E CA 0.000 56.598 56.400 0.330 0.000 0.976 159 E CB 0.000 29.898 29.700 0.331 0.000 0.812 159 E HN 0.000 8.539 8.360 0.385 0.052 0.440