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 2dqg_1_Y DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.636 176.600 0.060 0.000 0.988 1 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 1 K CB 0.000 32.443 32.500 -0.096 0.000 1.064 2 V N 4.704 124.634 119.914 0.025 0.000 2.334 2 V HA 0.431 4.552 4.120 0.000 0.000 0.281 2 V C -0.388 175.754 176.094 0.080 0.000 1.016 2 V CA -0.626 61.747 62.300 0.122 0.000 0.832 2 V CB 0.453 32.339 31.823 0.105 0.000 0.999 2 V HN 0.567 nan 8.190 nan 0.000 0.439 3 F N 2.529 122.499 119.950 0.034 0.000 2.450 3 F HA 0.564 5.092 4.527 0.000 0.000 0.339 3 F C 1.321 177.023 175.800 -0.164 0.000 1.146 3 F CA 0.591 58.541 58.000 -0.084 0.000 1.267 3 F CB 0.797 39.696 39.000 -0.169 0.000 1.178 3 F HN 0.537 nan 8.300 nan 0.000 0.585 4 G N 1.442 110.238 108.800 -0.006 0.000 2.476 4 G HA2 0.246 4.207 3.960 0.000 0.000 0.286 4 G HA3 0.246 4.207 3.960 0.000 0.000 0.286 4 G C 0.735 175.441 174.900 -0.324 0.000 1.177 4 G CA -0.612 44.437 45.100 -0.085 0.000 0.870 4 G HN 0.763 nan 8.290 nan 0.000 0.528 5 R N -0.051 120.239 120.500 -0.350 0.000 2.097 5 R HA -0.154 4.187 4.340 0.000 0.000 0.236 5 R C 2.340 178.524 176.300 -0.193 0.000 1.135 5 R CA 2.327 58.182 56.100 -0.409 0.000 0.934 5 R CB -0.721 29.616 30.300 0.061 0.000 0.846 5 R HN 0.535 nan 8.270 nan 0.000 0.431 6 c N 0.600 119.161 118.600 -0.065 0.000 2.440 6 c HA -0.032 4.538 4.570 0.000 0.000 0.278 6 c C 2.560 176.642 174.090 -0.013 0.000 1.295 6 c CA 0.763 57.081 56.329 -0.017 0.000 1.738 6 c CB -0.831 41.682 42.510 0.004 0.000 1.987 6 c HN 0.654 nan 8.230 nan 0.000 0.492 7 E N 0.510 120.708 120.200 -0.003 0.000 2.085 7 E HA -0.247 4.103 4.350 0.000 0.000 0.194 7 E C 2.037 178.720 176.600 0.139 0.000 0.994 7 E CA 1.174 57.624 56.400 0.084 0.000 0.801 7 E CB -0.164 29.599 29.700 0.105 0.000 0.743 7 E HN 0.518 nan 8.360 nan 0.000 0.453 8 L N 0.691 121.919 121.223 0.009 0.000 2.056 8 L HA -0.029 4.311 4.340 0.000 0.000 0.207 8 L C 2.266 179.027 176.870 -0.181 0.000 1.078 8 L CA 2.028 56.709 54.840 -0.266 0.000 0.749 8 L CB -0.667 41.082 42.059 -0.518 0.000 0.901 8 L HN 0.152 nan 8.230 nan 0.000 0.433 9 A N -0.366 122.394 122.820 -0.099 0.000 1.908 9 A HA -0.164 4.157 4.320 0.000 0.000 0.218 9 A C 2.450 180.031 177.584 -0.005 0.000 1.181 9 A CA 1.999 54.022 52.037 -0.023 0.000 0.627 9 A CB -1.212 17.806 19.000 0.030 0.000 0.818 9 A HN 0.566 nan 8.150 nan 0.000 0.445 10 A N -0.288 122.537 122.820 0.007 0.000 1.902 10 A HA 0.184 4.505 4.320 0.000 0.000 0.217 10 A C 2.520 180.122 177.584 0.030 0.000 1.181 10 A CA 2.093 54.144 52.037 0.024 0.000 0.623 10 A CB -1.031 17.988 19.000 0.033 0.000 0.818 10 A HN 1.061 nan 8.150 nan 0.000 0.443 11 A N -0.459 122.384 122.820 0.037 0.000 1.877 11 A HA -0.135 4.185 4.320 0.000 0.000 0.216 11 A C 2.260 179.884 177.584 0.067 0.000 1.186 11 A CA 1.856 53.940 52.037 0.077 0.000 0.620 11 A CB -0.563 18.474 19.000 0.061 0.000 0.822 11 A HN 0.520 nan 8.150 nan 0.000 0.443 12 M N -0.990 118.566 119.600 -0.073 0.000 2.279 12 M HA -0.127 4.353 4.480 0.000 0.000 0.264 12 M C 2.219 178.490 176.300 -0.048 0.000 1.062 12 M CA 1.656 56.888 55.300 -0.115 0.000 1.099 12 M CB -0.234 32.263 32.600 -0.171 0.000 1.394 12 M HN 0.445 nan 8.290 nan 0.000 0.426 13 K N 0.496 120.890 120.400 -0.010 0.000 2.097 13 K HA -0.159 4.161 4.320 0.000 0.000 0.205 13 K C 2.112 178.706 176.600 -0.010 0.000 1.050 13 K CA 1.182 57.470 56.287 0.002 0.000 0.938 13 K CB -0.010 32.501 32.500 0.018 0.000 0.718 13 K HN 0.183 nan 8.250 nan 0.000 0.442 14 R N -0.266 120.232 120.500 -0.004 0.000 2.120 14 R HA -0.104 4.236 4.340 0.000 0.000 0.234 14 R C 1.118 177.322 176.300 -0.160 0.000 1.123 14 R CA 1.243 57.304 56.100 -0.066 0.000 0.975 14 R CB -0.035 30.230 30.300 -0.057 0.000 0.866 14 R HN 0.365 nan 8.270 nan 0.000 0.446 15 H N -0.810 118.191 119.070 -0.116 0.000 2.567 15 H HA 0.110 4.667 4.556 0.000 0.000 0.294 15 H C 0.376 175.588 175.328 -0.192 0.000 1.050 15 H CA 0.556 56.510 56.048 -0.157 0.000 1.168 15 H CB 0.379 30.018 29.762 -0.205 0.000 1.422 15 H HN 0.503 nan 8.280 nan 0.000 0.562 16 G N 1.635 110.394 108.800 -0.068 0.000 2.338 16 G HA2 -0.257 3.703 3.960 0.000 0.000 0.296 16 G HA3 -0.257 3.703 3.960 0.000 0.000 0.296 16 G C 0.580 175.421 174.900 -0.098 0.000 1.040 16 G CA 0.167 45.231 45.100 -0.059 0.000 1.004 16 G HN 0.483 nan 8.290 nan 0.000 0.509 17 L N -0.889 120.251 121.223 -0.137 0.000 2.906 17 L HA 0.234 4.574 4.340 0.000 0.000 0.255 17 L C 1.987 178.908 176.870 0.086 0.000 1.166 17 L CA 0.372 55.084 54.840 -0.213 0.000 0.977 17 L CB 0.518 42.174 42.059 -0.672 0.000 1.313 17 L HN 0.284 nan 8.230 nan 0.000 0.549 18 D N 1.420 121.878 120.400 0.095 0.000 2.182 18 D HA -0.227 4.414 4.640 0.000 0.000 0.201 18 D C 1.048 177.463 176.300 0.192 0.000 0.986 18 D CA 1.351 55.436 54.000 0.141 0.000 0.847 18 D CB 0.262 41.116 40.800 0.090 0.000 0.942 18 D HN 0.242 nan 8.370 nan 0.000 0.467 19 N N -1.307 117.518 118.700 0.208 0.000 2.550 19 N HA -0.010 4.730 4.740 0.000 0.000 0.277 19 N C -1.718 173.931 175.510 0.232 0.000 1.595 19 N CA -0.480 52.693 53.050 0.205 0.000 0.888 19 N CB -0.559 37.998 38.487 0.117 0.000 1.424 19 N HN 0.015 nan 8.380 nan 0.000 0.501 20 Y N 1.907 122.328 120.300 0.203 0.000 2.442 20 Y HA 0.273 4.823 4.550 0.000 0.000 0.330 20 Y C 0.670 176.729 175.900 0.266 0.000 1.129 20 Y CA 0.144 58.352 58.100 0.180 0.000 1.365 20 Y CB 0.542 39.066 38.460 0.107 0.000 1.233 20 Y HN 0.133 nan 8.280 nan 0.000 0.529 21 R N 4.324 124.605 120.500 -0.365 0.000 3.358 21 R HA -0.224 4.116 4.340 0.000 0.000 0.248 21 R C 1.006 177.283 176.300 -0.039 0.000 0.981 21 R CA 1.006 56.977 56.100 -0.215 0.000 0.662 21 R CB -2.225 27.942 30.300 -0.222 0.000 1.037 21 R HN 1.371 nan 8.270 nan 0.000 0.460 22 G N -1.925 106.841 108.800 -0.056 0.000 2.159 22 G HA2 -0.364 3.596 3.960 0.000 0.000 0.256 22 G HA3 -0.364 3.596 3.960 0.000 0.000 0.256 22 G C -0.334 174.409 174.900 -0.262 0.000 0.977 22 G CA 0.392 45.389 45.100 -0.171 0.000 0.652 22 G HN 0.396 nan 8.290 nan 0.000 0.531 23 Y N 2.084 122.460 120.300 0.127 0.000 2.334 23 Y HA 0.556 5.107 4.550 0.001 0.000 0.336 23 Y C 1.036 177.054 175.900 0.196 0.000 0.960 23 Y CA -0.436 57.731 58.100 0.111 0.000 1.164 23 Y CB 1.492 39.959 38.460 0.012 0.000 1.155 23 Y HN 0.364 nan 8.280 nan 0.000 0.478 24 S N 2.478 118.330 115.700 0.254 0.000 2.579 24 S HA 0.032 4.503 4.470 0.000 0.000 0.275 24 S C 1.170 175.946 174.600 0.293 0.000 1.345 24 S CA -0.756 57.584 58.200 0.233 0.000 1.031 24 S CB 0.893 64.191 63.200 0.164 0.000 0.892 24 S HN 0.786 nan 8.310 nan 0.000 0.529 25 L N 3.113 124.511 121.223 0.292 0.000 2.089 25 L HA -0.013 4.328 4.340 0.000 0.000 0.213 25 L C 2.413 179.449 176.870 0.275 0.000 1.079 25 L CA 2.514 57.545 54.840 0.319 0.000 0.758 25 L CB -1.430 40.750 42.059 0.201 0.000 0.891 25 L HN 1.009 nan 8.230 nan 0.000 0.433 26 G N -0.913 108.026 108.800 0.231 0.000 2.469 26 G HA2 -0.338 3.622 3.960 0.000 0.000 0.220 26 G HA3 -0.338 3.622 3.960 0.000 0.000 0.220 26 G C 1.489 176.507 174.900 0.197 0.000 1.136 26 G CA 0.921 46.174 45.100 0.255 0.000 0.759 26 G HN 0.508 nan 8.290 nan 0.000 0.562 27 N N 0.332 119.108 118.700 0.127 0.000 2.069 27 N HA -0.137 4.603 4.740 0.000 0.000 0.191 27 N C 2.011 177.399 175.510 -0.202 0.000 1.031 27 N CA 1.459 54.520 53.050 0.019 0.000 0.852 27 N CB -0.339 38.063 38.487 -0.142 0.000 1.018 27 N HN 0.619 nan 8.380 nan 0.000 0.423 28 W N 1.105 122.360 121.300 -0.074 0.000 2.388 28 W HA -0.029 4.631 4.660 0.000 0.000 0.294 28 W C 2.336 178.742 176.519 -0.188 0.000 1.212 28 W CA 0.017 57.225 57.345 -0.228 0.000 1.271 28 W CB -0.642 28.677 29.460 -0.234 0.000 1.126 28 W HN -0.175 nan 8.180 nan 0.000 0.535 29 V N -0.496 119.478 119.914 0.100 0.000 2.323 29 V HA -0.310 3.810 4.120 0.000 0.000 0.244 29 V C 2.202 178.199 176.094 -0.161 0.000 1.041 29 V CA 1.675 64.010 62.300 0.057 0.000 1.025 29 V CB -1.235 30.683 31.823 0.158 0.000 0.656 29 V HN 0.405 nan 8.190 nan 0.000 0.451 30 c N 0.577 118.934 118.600 -0.404 0.000 2.413 30 c HA -0.165 4.405 4.570 0.000 0.000 0.276 30 c C 3.122 176.991 174.090 -0.368 0.000 1.236 30 c CA 1.073 56.873 56.329 -0.882 0.000 1.735 30 c CB -1.221 40.959 42.510 -0.550 0.000 2.031 30 c HN 0.587 nan 8.230 nan 0.000 0.474 31 A N 0.468 123.220 122.820 -0.113 0.000 1.865 31 A HA 0.019 4.340 4.320 0.000 0.000 0.217 31 A C 2.512 180.002 177.584 -0.157 0.000 1.191 31 A CA 2.610 54.615 52.037 -0.054 0.000 0.623 31 A CB -1.355 17.481 19.000 -0.273 0.000 0.826 31 A HN 0.926 nan 8.150 nan 0.000 0.444 32 A N -0.204 122.508 122.820 -0.180 0.000 1.940 32 A HA -0.190 4.130 4.320 0.000 0.000 0.219 32 A C 2.060 179.449 177.584 -0.324 0.000 1.176 32 A CA 2.540 54.499 52.037 -0.130 0.000 0.631 32 A CB -0.445 18.573 19.000 0.031 0.000 0.814 32 A HN 0.508 nan 8.150 nan 0.000 0.446 33 K N -0.387 119.628 120.400 -0.642 0.000 2.009 33 K HA -0.120 4.201 4.320 0.000 0.000 0.210 33 K C 1.173 177.171 176.600 -1.003 0.000 1.049 33 K CA 2.009 57.472 56.287 -1.373 0.000 0.929 33 K CB -0.676 30.793 32.500 -1.717 0.000 0.714 33 K HN 0.394 nan 8.250 nan 0.000 0.440 34 F N 0.156 119.870 119.950 -0.393 0.000 2.789 34 F HA 0.223 4.750 4.527 0.000 0.000 0.300 34 F C 1.937 177.660 175.800 -0.128 0.000 1.132 34 F CA 0.294 58.161 58.000 -0.222 0.000 1.404 34 F CB 0.009 38.908 39.000 -0.169 0.000 1.114 34 F HN 0.143 nan 8.300 nan 0.000 0.584 35 E N 0.201 120.397 120.200 -0.006 0.000 2.127 35 E HA -0.047 4.303 4.350 0.000 0.000 0.191 35 E C 1.881 178.486 176.600 0.008 0.000 0.964 35 E CA 1.337 57.766 56.400 0.048 0.000 0.832 35 E CB 0.103 29.840 29.700 0.062 0.000 0.790 35 E HN 0.148 nan 8.360 nan 0.000 0.465 36 S N -1.552 114.110 115.700 -0.064 0.000 2.817 36 S HA 0.160 4.630 4.470 0.000 0.000 0.262 36 S C 0.256 174.793 174.600 -0.105 0.000 1.051 36 S CA 0.182 58.356 58.200 -0.043 0.000 1.185 36 S CB -0.368 62.838 63.200 0.010 0.000 1.152 36 S HN 0.363 nan 8.310 nan 0.000 0.653 37 N N 0.867 119.399 118.700 -0.280 0.000 2.754 37 N HA -0.212 4.529 4.740 0.000 0.000 0.248 37 N C -0.738 174.606 175.510 -0.276 0.000 1.093 37 N CA 0.600 53.386 53.050 -0.441 0.000 0.699 37 N CB -1.189 37.167 38.487 -0.218 0.000 1.016 37 N HN 0.456 nan 8.380 nan 0.000 0.552 38 F N -2.453 117.465 119.950 -0.053 0.000 2.914 38 F HA -0.257 4.271 4.527 0.000 0.000 0.304 38 F C 0.715 176.570 175.800 0.090 0.000 0.712 38 F CA 1.194 59.202 58.000 0.013 0.000 1.211 38 F CB -2.300 36.735 39.000 0.058 0.000 1.515 38 F HN 0.426 nan 8.300 nan 0.000 0.350 39 N N 0.622 119.436 118.700 0.190 0.000 2.414 39 N HA 0.283 5.024 4.740 0.000 0.000 0.256 39 N C 1.282 176.878 175.510 0.143 0.000 1.029 39 N CA 0.645 53.788 53.050 0.155 0.000 0.948 39 N CB 0.908 39.448 38.487 0.087 0.000 1.102 39 N HN 0.258 nan 8.380 nan 0.000 0.496 40 T N 0.760 115.419 114.554 0.174 0.000 3.055 40 T HA -0.049 4.301 4.350 0.000 0.000 0.265 40 T C 1.063 175.832 174.700 0.115 0.000 1.111 40 T CA 0.764 62.955 62.100 0.151 0.000 1.118 40 T CB 0.153 69.137 68.868 0.193 0.000 0.909 40 T HN 0.497 nan 8.240 nan 0.000 0.501 41 Q N 0.866 120.725 119.800 0.098 0.000 2.319 41 Q HA 0.487 4.827 4.340 0.000 0.000 0.202 41 Q C 0.892 176.935 176.000 0.073 0.000 0.896 41 Q CA 0.078 55.932 55.803 0.086 0.000 0.942 41 Q CB 0.052 28.830 28.738 0.066 0.000 1.083 41 Q HN 0.713 nan 8.270 nan 0.000 0.510 42 A N 2.039 124.898 122.820 0.065 0.000 2.540 42 A HA 0.339 4.659 4.320 0.000 0.000 0.239 42 A C 0.424 178.014 177.584 0.010 0.000 1.061 42 A CA 0.437 52.495 52.037 0.036 0.000 0.758 42 A CB 0.034 19.055 19.000 0.035 0.000 0.991 42 A HN 0.266 nan 8.150 nan 0.000 0.502 43 T N -0.232 114.296 114.554 -0.043 0.000 2.900 43 T HA 0.642 4.992 4.350 0.000 0.000 0.303 43 T C -0.917 173.703 174.700 -0.133 0.000 1.142 43 T CA -0.905 61.100 62.100 -0.157 0.000 1.007 43 T CB 1.651 70.389 68.868 -0.217 0.000 1.156 43 T HN 0.712 nan 8.240 nan 0.000 0.490 44 N N 0.155 118.747 118.700 -0.180 0.000 2.542 44 N HA 0.311 5.051 4.740 0.000 0.000 0.288 44 N C -1.183 174.262 175.510 -0.108 0.000 1.115 44 N CA -0.535 52.455 53.050 -0.101 0.000 0.924 44 N CB 1.976 40.438 38.487 -0.043 0.000 1.526 44 N HN 0.725 nan 8.380 nan 0.000 0.515 45 R N 2.723 123.176 120.500 -0.080 0.000 2.347 45 R HA 0.335 4.675 4.340 0.000 0.000 0.304 45 R C -0.357 175.930 176.300 -0.021 0.000 1.072 45 R CA -0.299 55.768 56.100 -0.054 0.000 0.980 45 R CB 0.264 30.542 30.300 -0.038 0.000 0.986 45 R HN 0.598 nan 8.270 nan 0.000 0.448 46 N N 1.010 119.707 118.700 -0.006 0.000 2.478 46 N HA 0.015 4.755 4.740 0.000 0.000 0.275 46 N C 0.577 176.094 175.510 0.011 0.000 1.221 46 N CA -0.311 52.746 53.050 0.012 0.000 0.979 46 N CB 1.330 39.835 38.487 0.031 0.000 1.202 46 N HN 0.532 nan 8.380 nan 0.000 0.564 47 T N -0.578 113.985 114.554 0.016 0.000 3.051 47 T HA -0.101 4.250 4.350 0.000 0.000 0.269 47 T C 0.448 175.153 174.700 0.009 0.000 1.127 47 T CA 0.961 63.068 62.100 0.012 0.000 1.107 47 T CB -0.336 68.540 68.868 0.015 0.000 0.898 47 T HN 0.574 nan 8.240 nan 0.000 0.517 48 D N -0.956 119.450 120.400 0.010 0.000 2.402 48 D HA 0.278 4.918 4.640 0.000 0.000 0.216 48 D C 1.448 177.741 176.300 -0.011 0.000 1.128 48 D CA 0.540 54.540 54.000 -0.001 0.000 0.833 48 D CB -0.543 40.258 40.800 0.002 0.000 0.971 48 D HN 0.395 nan 8.370 nan 0.000 0.503 49 G N 0.490 109.288 108.800 -0.003 0.000 2.205 49 G HA2 -0.308 3.653 3.960 0.000 0.000 0.261 49 G HA3 -0.308 3.653 3.960 0.000 0.000 0.261 49 G C 0.475 175.378 174.900 0.006 0.000 0.980 49 G CA 0.536 45.634 45.100 -0.003 0.000 0.632 49 G HN 0.867 nan 8.290 nan 0.000 0.533 50 S N -0.349 115.356 115.700 0.008 0.000 2.617 50 S HA 0.747 5.217 4.470 0.000 0.000 0.269 50 S C -0.044 174.586 174.600 0.049 0.000 1.292 50 S CA 0.667 58.887 58.200 0.033 0.000 1.010 50 S CB 2.120 65.337 63.200 0.028 0.000 0.944 50 S HN 0.706 nan 8.310 nan 0.000 0.536 51 T N 1.681 116.294 114.554 0.098 0.000 2.893 51 T HA 0.454 4.804 4.350 0.000 0.000 0.293 51 T C -1.590 173.112 174.700 0.004 0.000 1.027 51 T CA -0.718 61.361 62.100 -0.035 0.000 0.988 51 T CB 1.421 70.155 68.868 -0.224 0.000 1.043 51 T HN 0.624 nan 8.240 nan 0.000 0.461 52 D N 1.690 122.031 120.400 -0.098 0.000 2.232 52 D HA 0.431 5.072 4.640 0.000 0.000 0.242 52 D C -0.874 175.361 176.300 -0.109 0.000 1.093 52 D CA 0.070 54.097 54.000 0.044 0.000 0.845 52 D CB 0.773 41.616 40.800 0.071 0.000 1.124 52 D HN 0.379 nan 8.370 nan 0.000 0.467 53 Y N 0.432 120.798 120.300 0.111 0.000 2.485 53 Y HA 0.564 5.114 4.550 0.000 0.000 0.345 53 Y C 1.132 177.087 175.900 0.091 0.000 0.998 53 Y CA -0.564 57.590 58.100 0.090 0.000 1.059 53 Y CB 2.105 40.613 38.460 0.081 0.000 1.234 53 Y HN 0.609 nan 8.280 nan 0.000 0.461 54 G N 1.352 110.288 108.800 0.226 0.000 2.728 54 G HA2 -0.273 3.687 3.960 0.000 0.000 0.294 54 G HA3 -0.273 3.687 3.960 0.000 0.000 0.294 54 G C 0.411 175.374 174.900 0.105 0.000 1.342 54 G CA -0.179 45.012 45.100 0.152 0.000 0.866 54 G HN 0.864 nan 8.290 nan 0.000 0.534 55 I N -0.330 120.283 120.570 0.071 0.000 2.423 55 I HA 0.004 4.174 4.170 0.000 0.000 0.254 55 I C 2.023 178.149 176.117 0.016 0.000 1.151 55 I CA 1.725 63.048 61.300 0.039 0.000 1.421 55 I CB -0.116 37.873 38.000 -0.018 0.000 1.079 55 I HN 0.404 nan 8.210 nan 0.000 0.431 56 L N 0.418 121.667 121.223 0.044 0.000 2.769 56 L HA 0.204 4.544 4.340 0.000 0.000 0.240 56 L C 0.037 177.085 176.870 0.297 0.000 1.163 56 L CA -0.201 54.685 54.840 0.076 0.000 0.962 56 L CB 0.049 42.123 42.059 0.025 0.000 1.258 56 L HN 0.175 nan 8.230 nan 0.000 0.513 57 Q N 1.333 121.266 119.800 0.221 0.000 2.437 57 Q HA -0.183 4.157 4.340 0.000 0.000 0.354 57 Q C -0.242 175.931 176.000 0.289 0.000 1.402 57 Q CA 1.036 56.979 55.803 0.233 0.000 1.020 57 Q CB -1.549 27.314 28.738 0.210 0.000 1.220 57 Q HN 0.496 nan 8.270 nan 0.000 0.368 58 I N 1.339 122.088 120.570 0.298 0.000 2.396 58 I HA 0.070 4.240 4.170 0.000 0.000 0.289 58 I C 1.281 177.626 176.117 0.381 0.000 1.056 58 I CA -0.172 61.303 61.300 0.291 0.000 1.365 58 I CB 0.610 38.752 38.000 0.237 0.000 1.407 58 I HN 0.190 nan 8.210 nan 0.000 0.509 59 N N 4.368 123.324 118.700 0.427 0.000 2.497 59 N HA -0.034 4.706 4.740 0.000 0.000 0.268 59 N C 1.035 176.769 175.510 0.372 0.000 1.171 59 N CA 0.068 53.361 53.050 0.406 0.000 0.948 59 N CB 1.192 39.926 38.487 0.411 0.000 1.069 59 N HN 0.703 nan 8.380 nan 0.000 0.460 60 S N 3.243 119.116 115.700 0.289 0.000 2.561 60 S HA -0.067 4.404 4.470 0.000 0.000 0.225 60 S C 1.645 176.244 174.600 -0.003 0.000 0.977 60 S CA 0.172 58.475 58.200 0.171 0.000 0.926 60 S CB 0.133 63.474 63.200 0.237 0.000 0.769 60 S HN 0.631 nan 8.310 nan 0.000 0.533 61 R N 0.547 121.004 120.500 -0.072 0.000 2.093 61 R HA 0.134 4.474 4.340 0.000 0.000 0.224 61 R C 0.948 176.831 176.300 -0.695 0.000 1.101 61 R CA 1.428 57.285 56.100 -0.405 0.000 0.979 61 R CB -0.493 29.511 30.300 -0.495 0.000 0.877 61 R HN 0.633 nan 8.270 nan 0.000 0.441 62 W N -3.008 118.075 121.300 -0.362 0.000 2.904 62 W HA 0.302 4.962 4.660 0.000 0.000 0.265 62 W C 1.270 177.250 176.519 -0.898 0.000 1.138 62 W CA -0.628 56.266 57.345 -0.751 0.000 1.455 62 W CB -0.373 28.377 29.460 -1.183 0.000 0.924 62 W HN -0.014 nan 8.180 nan 0.000 0.619 63 W N 0.193 121.608 121.300 0.191 0.000 2.699 63 W HA 0.232 4.892 4.660 0.000 0.000 0.267 63 W C 0.864 177.413 176.519 0.049 0.000 1.182 63 W CA 0.384 57.793 57.345 0.107 0.000 1.453 63 W CB -0.398 29.117 29.460 0.092 0.000 1.054 63 W HN -0.313 nan 8.180 nan 0.000 0.595 64 c N -0.265 118.459 118.600 0.207 0.000 2.971 64 c HA 0.664 5.234 4.570 0.000 0.000 0.310 64 c C -0.526 173.560 174.090 -0.007 0.000 1.285 64 c CA -1.303 55.073 56.329 0.078 0.000 1.593 64 c CB 0.974 43.503 42.510 0.031 0.000 2.076 64 c HN 0.199 nan 8.230 nan 0.000 0.472 65 N N 1.118 119.791 118.700 -0.045 0.000 2.457 65 N HA 0.377 5.117 4.740 0.000 0.000 0.250 65 N C 0.228 175.679 175.510 -0.098 0.000 0.982 65 N CA -0.104 52.910 53.050 -0.060 0.000 0.941 65 N CB 0.857 39.317 38.487 -0.045 0.000 1.120 65 N HN 0.836 nan 8.380 nan 0.000 0.505 66 D N 2.378 122.725 120.400 -0.088 0.000 2.398 66 D HA 0.170 4.810 4.640 0.000 0.000 0.210 66 D C 1.096 177.381 176.300 -0.024 0.000 1.094 66 D CA 0.206 54.150 54.000 -0.094 0.000 0.839 66 D CB -0.398 40.376 40.800 -0.044 0.000 0.963 66 D HN 0.657 nan 8.370 nan 0.000 0.506 67 G N 2.082 110.866 108.800 -0.026 0.000 2.168 67 G HA2 -0.368 3.592 3.960 0.000 0.000 0.263 67 G HA3 -0.368 3.592 3.960 0.000 0.000 0.263 67 G C 0.668 175.564 174.900 -0.006 0.000 0.977 67 G CA 0.483 45.572 45.100 -0.018 0.000 0.659 67 G HN 0.656 nan 8.290 nan 0.000 0.533 68 R N -1.041 119.463 120.500 0.006 0.000 2.617 68 R HA 0.426 4.766 4.340 0.000 0.000 0.432 68 R C -0.687 175.617 176.300 0.005 0.000 1.018 68 R CA -0.086 56.020 56.100 0.009 0.000 1.077 68 R CB -0.019 30.297 30.300 0.027 0.000 1.394 68 R HN 0.160 nan 8.270 nan 0.000 0.608 69 T N 1.639 116.183 114.554 -0.016 0.000 2.881 69 T HA 0.303 4.653 4.350 0.000 0.000 0.291 69 T C -2.100 172.555 174.700 -0.075 0.000 0.990 69 T CA -1.329 60.749 62.100 -0.037 0.000 0.976 69 T CB 2.314 71.161 68.868 -0.034 0.000 0.970 69 T HN -0.113 nan 8.240 nan 0.000 0.438 70 P HA -0.156 nan 4.420 nan 0.000 0.224 70 P C 1.312 178.532 177.300 -0.133 0.000 0.880 70 P CA 1.023 64.066 63.100 -0.096 0.000 1.070 70 P CB -0.090 31.554 31.700 -0.093 0.000 0.652 71 G N -0.539 108.150 108.800 -0.185 0.000 3.397 71 G HA2 0.106 4.066 3.960 0.000 0.000 0.248 71 G HA3 0.106 4.066 3.960 0.000 0.000 0.248 71 G C 0.223 174.934 174.900 -0.314 0.000 1.284 71 G CA -0.045 44.913 45.100 -0.236 0.000 1.570 71 G HN 0.383 nan 8.290 nan 0.000 0.587 72 S N -0.190 115.364 115.700 -0.244 0.000 2.563 72 S HA 0.095 4.565 4.470 0.000 0.000 0.294 72 S C 1.559 176.019 174.600 -0.233 0.000 1.279 72 S CA -0.153 57.900 58.200 -0.246 0.000 1.069 72 S CB 0.537 63.650 63.200 -0.146 0.000 0.828 72 S HN 0.489 nan 8.310 nan 0.000 0.497 73 R N 3.170 123.511 120.500 -0.265 0.000 2.250 73 R HA 0.176 4.516 4.340 0.000 0.000 0.194 73 R C 0.532 176.763 176.300 -0.114 0.000 0.927 73 R CA 0.370 56.357 56.100 -0.190 0.000 1.052 73 R CB -1.078 29.099 30.300 -0.206 0.000 1.055 73 R HN 0.961 nan 8.270 nan 0.000 0.537 74 N N 1.300 119.937 118.700 -0.104 0.000 2.714 74 N HA -0.186 4.555 4.740 0.000 0.000 0.253 74 N C 0.148 175.672 175.510 0.023 0.000 1.024 74 N CA -0.365 52.671 53.050 -0.023 0.000 0.726 74 N CB -0.285 38.190 38.487 -0.019 0.000 0.908 74 N HN -0.024 nan 8.380 nan 0.000 0.542 75 L N -0.395 120.840 121.223 0.020 0.000 2.191 75 L HA -0.097 4.243 4.340 0.000 0.000 0.212 75 L C 2.120 179.137 176.870 0.245 0.000 1.103 75 L CA 1.365 56.272 54.840 0.112 0.000 0.769 75 L CB -0.341 41.741 42.059 0.039 0.000 0.908 75 L HN 0.605 nan 8.230 nan 0.000 0.438 76 c N 0.061 118.838 118.600 0.295 0.000 2.626 76 c HA 0.151 4.721 4.570 0.000 0.000 0.266 76 c C 0.791 174.953 174.090 0.120 0.000 1.317 76 c CA -0.842 55.621 56.329 0.224 0.000 1.716 76 c CB -1.765 40.889 42.510 0.240 0.000 1.819 76 c HN 0.600 nan 8.230 nan 0.000 0.578 77 N N 1.149 119.905 118.700 0.093 0.000 2.678 77 N HA -0.223 4.517 4.740 0.000 0.000 0.268 77 N C -0.759 174.773 175.510 0.037 0.000 1.010 77 N CA 1.018 54.099 53.050 0.050 0.000 0.784 77 N CB -0.790 37.724 38.487 0.044 0.000 0.905 77 N HN 0.577 nan 8.380 nan 0.000 0.552 78 I N -0.428 120.162 120.570 0.033 0.000 2.842 78 I HA 0.370 4.540 4.170 0.000 0.000 0.297 78 I C -2.493 173.617 176.117 -0.011 0.000 1.380 78 I CA -1.875 59.433 61.300 0.013 0.000 1.018 78 I CB 2.623 40.636 38.000 0.022 0.000 1.311 78 I HN -0.140 nan 8.210 nan 0.000 0.439 79 P HA 0.190 nan 4.420 nan 0.000 0.280 79 P C 0.606 177.832 177.300 -0.122 0.000 1.244 79 P CA -0.082 62.976 63.100 -0.071 0.000 0.784 79 P CB 1.129 32.795 31.700 -0.058 0.000 0.913 80 c N 1.980 120.440 118.600 -0.232 0.000 2.398 80 c HA -0.155 4.415 4.570 0.000 0.000 0.279 80 c C 2.935 176.798 174.090 -0.379 0.000 1.250 80 c CA 1.952 58.008 56.329 -0.454 0.000 1.786 80 c CB -1.970 39.900 42.510 -1.067 0.000 2.018 80 c HN 0.712 nan 8.230 nan 0.000 0.494 81 S N 1.767 117.324 115.700 -0.239 0.000 2.399 81 S HA -0.094 4.376 4.470 0.000 0.000 0.231 81 S C 1.915 176.490 174.600 -0.042 0.000 1.022 81 S CA 1.281 59.421 58.200 -0.100 0.000 0.983 81 S CB -0.511 62.657 63.200 -0.053 0.000 0.803 81 S HN 0.674 nan 8.310 nan 0.000 0.480 82 A N 1.560 124.351 122.820 -0.049 0.000 2.067 82 A HA 0.260 4.580 4.320 0.000 0.000 0.219 82 A C 2.045 179.627 177.584 -0.003 0.000 1.158 82 A CA 0.862 52.888 52.037 -0.018 0.000 0.661 82 A CB -0.668 18.322 19.000 -0.018 0.000 0.801 82 A HN 0.586 nan 8.150 nan 0.000 0.452 83 L N -0.958 120.264 121.223 -0.003 0.000 2.591 83 L HA 0.168 4.508 4.340 0.000 0.000 0.228 83 L C 1.193 178.111 176.870 0.081 0.000 1.133 83 L CA 0.092 54.954 54.840 0.037 0.000 0.880 83 L CB -0.082 42.015 42.059 0.063 0.000 1.033 83 L HN 0.312 nan 8.230 nan 0.000 0.450 84 L N -1.267 120.003 121.223 0.079 0.000 2.728 84 L HA 0.167 4.508 4.340 0.000 0.000 0.238 84 L C 1.193 178.110 176.870 0.078 0.000 1.143 84 L CA -0.091 54.814 54.840 0.108 0.000 0.937 84 L CB 0.466 42.607 42.059 0.137 0.000 1.225 84 L HN 0.101 nan 8.230 nan 0.000 0.507 85 S N -0.989 114.745 115.700 0.058 0.000 2.603 85 S HA 0.105 4.575 4.470 0.000 0.000 0.268 85 S C 1.383 176.027 174.600 0.073 0.000 1.317 85 S CA -0.333 57.898 58.200 0.052 0.000 1.012 85 S CB 1.491 64.712 63.200 0.036 0.000 0.926 85 S HN 0.177 nan 8.310 nan 0.000 0.539 86 S N 1.303 117.044 115.700 0.067 0.000 2.489 86 S HA 0.018 4.488 4.470 0.000 0.000 0.228 86 S C 0.352 175.033 174.600 0.135 0.000 0.995 86 S CA 0.262 58.515 58.200 0.089 0.000 0.934 86 S CB -0.225 62.987 63.200 0.020 0.000 0.771 86 S HN 0.782 nan 8.310 nan 0.000 0.522 87 D N 1.783 122.235 120.400 0.087 0.000 2.313 87 D HA 0.123 4.763 4.640 0.000 0.000 0.239 87 D C 0.939 177.250 176.300 0.018 0.000 1.142 87 D CA -0.448 53.598 54.000 0.077 0.000 0.847 87 D CB 0.672 41.507 40.800 0.057 0.000 1.082 87 D HN 0.314 nan 8.370 nan 0.000 0.480 88 I N 0.990 121.518 120.570 -0.070 0.000 3.646 88 I HA -0.004 4.166 4.170 0.000 0.000 0.301 88 I C 1.202 177.122 176.117 -0.328 0.000 1.276 88 I CA -0.231 60.923 61.300 -0.242 0.000 1.254 88 I CB -0.186 37.554 38.000 -0.433 0.000 1.020 88 I HN 0.084 nan 8.210 nan 0.000 0.473 89 T N 1.986 116.437 114.554 -0.171 0.000 2.607 89 T HA -0.245 4.105 4.350 0.000 0.000 0.267 89 T C 2.182 176.839 174.700 -0.072 0.000 1.049 89 T CA 2.252 64.326 62.100 -0.042 0.000 1.162 89 T CB -0.349 68.570 68.868 0.085 0.000 0.863 89 T HN 0.642 nan 8.240 nan 0.000 0.424 90 A N 1.272 124.061 122.820 -0.051 0.000 1.883 90 A HA -0.119 4.201 4.320 0.000 0.000 0.217 90 A C 2.656 180.200 177.584 -0.066 0.000 1.186 90 A CA 2.143 54.155 52.037 -0.042 0.000 0.624 90 A CB -1.047 17.942 19.000 -0.019 0.000 0.822 90 A HN 0.441 nan 8.150 nan 0.000 0.444 91 S N -0.577 115.073 115.700 -0.083 0.000 2.370 91 S HA -0.148 4.322 4.470 0.000 0.000 0.226 91 S C 1.909 176.411 174.600 -0.164 0.000 1.033 91 S CA 1.526 59.673 58.200 -0.088 0.000 1.011 91 S CB -0.480 62.663 63.200 -0.094 0.000 0.852 91 S HN 0.352 nan 8.310 nan 0.000 0.457 92 V N 2.525 122.287 119.914 -0.252 0.000 2.270 92 V HA -0.200 3.920 4.120 0.000 0.000 0.245 92 V C 1.938 177.849 176.094 -0.305 0.000 1.043 92 V CA 1.701 63.787 62.300 -0.357 0.000 1.014 92 V CB -0.947 30.638 31.823 -0.396 0.000 0.645 92 V HN 0.517 nan 8.190 nan 0.000 0.447 93 N N -0.720 117.864 118.700 -0.194 0.000 2.094 93 N HA -0.274 4.466 4.740 0.000 0.000 0.191 93 N C 1.926 177.362 175.510 -0.122 0.000 1.023 93 N CA 1.722 54.685 53.050 -0.144 0.000 0.857 93 N CB -0.302 38.143 38.487 -0.069 0.000 1.013 93 N HN 0.554 nan 8.380 nan 0.000 0.426 94 c N 0.827 119.371 118.600 -0.093 0.000 2.466 94 c HA 0.152 4.723 4.570 0.000 0.000 0.278 94 c C 2.905 176.919 174.090 -0.127 0.000 1.288 94 c CA 0.767 57.059 56.329 -0.062 0.000 1.722 94 c CB -1.129 41.376 42.510 -0.007 0.000 2.017 94 c HN 0.460 nan 8.230 nan 0.000 0.488 95 A N 0.329 123.081 122.820 -0.113 0.000 1.972 95 A HA -0.168 4.153 4.320 0.000 0.000 0.219 95 A C 2.196 179.752 177.584 -0.047 0.000 1.169 95 A CA 1.747 53.793 52.037 0.015 0.000 0.635 95 A CB -0.559 18.389 19.000 -0.086 0.000 0.810 95 A HN 0.770 nan 8.150 nan 0.000 0.446 96 K N -0.490 119.754 120.400 -0.260 0.000 2.148 96 K HA -0.124 4.196 4.320 0.000 0.000 0.204 96 K C 2.142 178.770 176.600 0.046 0.000 1.050 96 K CA 1.506 57.622 56.287 -0.285 0.000 0.942 96 K CB -0.089 32.021 32.500 -0.649 0.000 0.724 96 K HN 0.514 nan 8.250 nan 0.000 0.446 97 K N 1.333 121.721 120.400 -0.019 0.000 2.062 97 K HA -0.065 4.255 4.320 0.000 0.000 0.205 97 K C 1.970 178.542 176.600 -0.046 0.000 1.051 97 K CA 0.917 57.224 56.287 0.034 0.000 0.941 97 K CB 0.016 32.551 32.500 0.059 0.000 0.719 97 K HN 0.007 nan 8.250 nan 0.000 0.440 98 I N 0.438 120.817 120.570 -0.318 0.000 2.127 98 I HA -0.275 3.895 4.170 0.000 0.000 0.241 98 I C 2.258 178.260 176.117 -0.192 0.000 1.075 98 I CA 1.081 61.997 61.300 -0.640 0.000 1.334 98 I CB -0.324 37.040 38.000 -1.060 0.000 1.040 98 I HN 0.050 nan 8.210 nan 0.000 0.405 99 V N 0.027 119.981 119.914 0.066 0.000 2.913 99 V HA -0.189 3.931 4.120 0.000 0.000 0.260 99 V C 2.186 178.402 176.094 0.203 0.000 1.098 99 V CA 1.846 64.261 62.300 0.192 0.000 1.121 99 V CB -0.146 31.933 31.823 0.428 0.000 0.714 99 V HN 0.364 nan 8.190 nan 0.000 0.487 100 S N -0.432 115.381 115.700 0.188 0.000 2.607 100 S HA -0.004 4.466 4.470 0.000 0.000 0.224 100 S C 0.655 175.319 174.600 0.107 0.000 0.969 100 S CA 0.383 58.676 58.200 0.155 0.000 0.927 100 S CB -0.230 63.069 63.200 0.165 0.000 0.772 100 S HN 0.855 nan 8.310 nan 0.000 0.533 101 D N -0.076 120.380 120.400 0.094 0.000 2.411 101 D HA 0.415 5.055 4.640 0.000 0.000 0.251 101 D C 1.506 177.843 176.300 0.062 0.000 1.201 101 D CA 0.101 54.150 54.000 0.081 0.000 0.996 101 D CB 0.580 41.438 40.800 0.096 0.000 1.101 101 D HN 0.006 nan 8.370 nan 0.000 0.504 102 G N 0.313 109.140 108.800 0.045 0.000 2.509 102 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 102 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 102 G C 1.114 176.037 174.900 0.039 0.000 1.124 102 G CA 0.163 45.286 45.100 0.039 0.000 0.776 102 G HN 0.504 nan 8.290 nan 0.000 0.547 103 N N 1.073 119.784 118.700 0.019 0.000 2.515 103 N HA 0.044 4.784 4.740 0.000 0.000 0.185 103 N C 1.842 177.363 175.510 0.017 0.000 1.109 103 N CA 0.773 53.826 53.050 0.006 0.000 0.903 103 N CB 0.236 38.697 38.487 -0.043 0.000 0.969 103 N HN 0.383 nan 8.380 nan 0.000 0.450 104 G N 1.899 110.725 108.800 0.043 0.000 2.602 104 G HA2 -0.354 3.607 3.960 0.000 0.000 0.306 104 G HA3 -0.354 3.607 3.960 0.000 0.000 0.306 104 G C 0.808 175.605 174.900 -0.172 0.000 1.301 104 G CA 0.427 45.568 45.100 0.067 0.000 0.974 104 G HN 0.263 nan 8.290 nan 0.000 0.547 105 M N 1.567 120.836 119.600 -0.552 0.000 2.686 105 M HA 0.011 4.492 4.480 0.000 0.000 0.246 105 M C 1.924 177.903 176.300 -0.535 0.000 1.096 105 M CA 0.537 55.271 55.300 -0.944 0.000 1.076 105 M CB -0.415 30.710 32.600 -2.458 0.000 1.504 105 M HN 0.456 nan 8.290 nan 0.000 0.524 106 N N 0.940 119.565 118.700 -0.125 0.000 2.573 106 N HA -0.051 4.689 4.740 0.000 0.000 0.187 106 N C 1.579 177.106 175.510 0.028 0.000 1.107 106 N CA 0.839 53.991 53.050 0.170 0.000 0.918 106 N CB 0.034 38.620 38.487 0.164 0.000 0.966 106 N HN 0.351 nan 8.380 nan 0.000 0.448 107 A N 0.193 122.902 122.820 -0.184 0.000 2.070 107 A HA -0.101 4.219 4.320 0.000 0.000 0.220 107 A C 0.648 177.970 177.584 -0.436 0.000 1.159 107 A CA 0.516 52.301 52.037 -0.420 0.000 0.656 107 A CB -0.177 18.318 19.000 -0.842 0.000 0.800 107 A HN 0.285 nan 8.150 nan 0.000 0.453 108 W N 0.346 121.614 121.300 -0.052 0.000 2.283 108 W HA 0.386 5.046 4.660 0.000 0.000 0.317 108 W C 0.645 177.247 176.519 0.139 0.000 1.042 108 W CA -0.933 56.429 57.345 0.028 0.000 1.348 108 W CB 0.911 30.353 29.460 -0.030 0.000 1.216 108 W HN -0.015 nan 8.180 nan 0.000 0.404 109 V N 3.705 123.760 119.914 0.234 0.000 2.282 109 V HA -0.359 3.761 4.120 0.000 0.000 0.249 109 V C 2.318 178.507 176.094 0.160 0.000 1.057 109 V CA 2.809 65.209 62.300 0.166 0.000 1.032 109 V CB -1.080 30.804 31.823 0.102 0.000 0.645 109 V HN 0.678 nan 8.190 nan 0.000 0.447 110 A N -1.067 121.866 122.820 0.188 0.000 1.933 110 A HA -0.273 4.047 4.320 0.000 0.000 0.218 110 A C 1.957 179.602 177.584 0.101 0.000 1.175 110 A CA 1.858 53.970 52.037 0.125 0.000 0.628 110 A CB -0.890 18.213 19.000 0.171 0.000 0.814 110 A HN 0.772 nan 8.150 nan 0.000 0.444 111 W N 0.466 121.783 121.300 0.027 0.000 2.358 111 W HA -0.136 4.524 4.660 0.000 0.000 0.303 111 W C 2.331 178.815 176.519 -0.058 0.000 1.208 111 W CA 1.831 59.150 57.345 -0.043 0.000 1.274 111 W CB -0.140 29.282 29.460 -0.064 0.000 1.138 111 W HN 0.235 nan 8.180 nan 0.000 0.515 112 R N 0.172 120.736 120.500 0.105 0.000 2.092 112 R HA -0.131 4.209 4.340 0.000 0.000 0.231 112 R C 1.743 177.886 176.300 -0.260 0.000 1.119 112 R CA 1.919 57.927 56.100 -0.152 0.000 0.970 112 R CB -0.609 29.774 30.300 0.139 0.000 0.864 112 R HN 0.389 nan 8.270 nan 0.000 0.440 113 N N -0.711 117.885 118.700 -0.173 0.000 2.416 113 N HA -0.017 4.724 4.740 0.000 0.000 0.177 113 N C 0.936 176.262 175.510 -0.306 0.000 1.036 113 N CA 0.283 53.217 53.050 -0.193 0.000 0.901 113 N CB 0.373 38.788 38.487 -0.120 0.000 0.976 113 N HN 0.005 nan 8.380 nan 0.000 0.444 114 R N -0.906 119.334 120.500 -0.434 0.000 2.521 114 R HA 0.309 4.650 4.340 0.000 0.000 0.289 114 R C 0.613 176.570 176.300 -0.572 0.000 0.936 114 R CA 0.165 55.870 56.100 -0.658 0.000 1.089 114 R CB -0.057 29.448 30.300 -1.325 0.000 1.348 114 R HN 0.241 nan 8.270 nan 0.000 0.536 115 c N 0.071 118.325 118.600 -0.576 0.000 2.544 115 c HA 0.270 4.840 4.570 0.000 0.000 0.475 115 c C 1.092 174.790 174.090 -0.653 0.000 1.360 115 c CA -0.515 55.492 56.329 -0.538 0.000 2.555 115 c CB 0.474 42.634 42.510 -0.584 0.000 3.012 115 c HN 0.205 nan 8.230 nan 0.000 0.552 116 K N 1.453 121.175 120.400 -1.130 0.000 2.430 116 K HA 0.323 4.643 4.320 0.000 0.000 0.280 116 K C 1.086 177.451 176.600 -0.391 0.000 1.063 116 K CA 1.275 57.031 56.287 -0.885 0.000 1.071 116 K CB -0.345 31.519 32.500 -1.059 0.000 0.899 116 K HN 0.713 nan 8.250 nan 0.000 0.473 117 G N 2.447 111.121 108.800 -0.210 0.000 2.194 117 G HA2 -0.273 3.687 3.960 0.000 0.000 0.236 117 G HA3 -0.273 3.687 3.960 0.000 0.000 0.236 117 G C 0.168 175.019 174.900 -0.082 0.000 0.987 117 G CA 0.339 45.368 45.100 -0.117 0.000 0.635 117 G HN 0.802 nan 8.290 nan 0.000 0.520 118 T N -2.034 112.469 114.554 -0.084 0.000 2.923 118 T HA 0.562 4.912 4.350 0.000 0.000 0.281 118 T C -0.096 174.626 174.700 0.036 0.000 0.995 118 T CA 0.226 62.314 62.100 -0.020 0.000 0.985 118 T CB 2.042 70.912 68.868 0.004 0.000 1.114 118 T HN 0.014 nan 8.240 nan 0.000 0.548 119 D N 1.487 121.920 120.400 0.056 0.000 2.671 119 D HA 0.062 4.702 4.640 0.000 0.000 0.228 119 D C 1.797 178.184 176.300 0.146 0.000 1.102 119 D CA -0.387 53.655 54.000 0.070 0.000 1.044 119 D CB -0.519 40.300 40.800 0.031 0.000 1.113 119 D HN 0.516 nan 8.370 nan 0.000 0.480 120 V N 0.840 120.875 119.914 0.201 0.000 2.453 120 V HA -0.270 3.850 4.120 0.000 0.000 0.252 120 V C 2.066 178.373 176.094 0.355 0.000 1.068 120 V CA 1.509 64.021 62.300 0.354 0.000 1.070 120 V CB -0.807 31.172 31.823 0.260 0.000 0.664 120 V HN 0.415 nan 8.190 nan 0.000 0.461 121 Q N 0.378 120.301 119.800 0.205 0.000 2.364 121 Q HA -0.126 4.215 4.340 0.000 0.000 0.209 121 Q C 2.264 178.339 176.000 0.126 0.000 0.977 121 Q CA 1.386 57.288 55.803 0.164 0.000 0.885 121 Q CB -0.275 28.527 28.738 0.106 0.000 0.941 121 Q HN 0.813 nan 8.270 nan 0.000 0.464 122 A N -0.282 122.579 122.820 0.070 0.000 1.978 122 A HA -0.182 4.138 4.320 0.000 0.000 0.220 122 A C 1.274 178.775 177.584 -0.138 0.000 1.170 122 A CA 0.983 52.969 52.037 -0.086 0.000 0.636 122 A CB -0.979 17.895 19.000 -0.210 0.000 0.810 122 A HN 0.588 nan 8.150 nan 0.000 0.448 123 W N 0.103 121.454 121.300 0.083 0.000 2.611 123 W HA 0.065 4.725 4.660 0.000 0.000 0.251 123 W C 1.652 178.213 176.519 0.071 0.000 1.265 123 W CA 0.921 58.322 57.345 0.094 0.000 1.295 123 W CB -0.191 29.345 29.460 0.128 0.000 1.129 123 W HN 0.543 nan 8.180 nan 0.000 0.630 124 I N -2.818 117.880 120.570 0.212 0.000 4.154 124 I HA 0.316 4.486 4.170 0.000 0.000 0.334 124 I C 0.861 177.023 176.117 0.075 0.000 1.371 124 I CA -0.433 60.951 61.300 0.141 0.000 1.110 124 I CB -0.194 37.888 38.000 0.136 0.000 1.085 124 I HN -0.348 nan 8.210 nan 0.000 0.398 125 R N 2.355 122.881 120.500 0.045 0.000 2.539 125 R HA 0.366 4.707 4.340 0.000 0.000 0.275 125 R C 0.879 177.180 176.300 0.003 0.000 1.077 125 R CA 0.552 56.660 56.100 0.014 0.000 1.097 125 R CB 0.625 30.920 30.300 -0.009 0.000 1.018 125 R HN 0.480 nan 8.270 nan 0.000 0.483 126 G N 1.105 109.908 108.800 0.004 0.000 2.198 126 G HA2 -0.266 3.694 3.960 0.000 0.000 0.257 126 G HA3 -0.266 3.694 3.960 0.000 0.000 0.257 126 G C -0.244 174.661 174.900 0.008 0.000 1.042 126 G CA -0.090 45.010 45.100 0.000 0.000 0.791 126 G HN 0.590 nan 8.290 nan 0.000 0.502 127 c N 0.217 118.827 118.600 0.016 0.000 2.563 127 c HA 0.747 5.317 4.570 0.000 0.000 0.314 127 c C 0.341 174.442 174.090 0.018 0.000 1.199 127 c CA -1.490 54.851 56.329 0.019 0.000 1.564 127 c CB 1.729 44.257 42.510 0.030 0.000 2.173 127 c HN 0.479 nan 8.230 nan 0.000 0.485 128 R N 2.759 123.268 120.500 0.015 0.000 2.210 128 R HA 0.537 4.877 4.340 0.000 0.000 0.338 128 R C -0.470 175.840 176.300 0.017 0.000 1.062 128 R CA 0.047 56.156 56.100 0.014 0.000 0.902 128 R CB 0.176 30.482 30.300 0.010 0.000 1.050 128 R HN 0.665 nan 8.270 nan 0.000 0.461 129 L N 0.000 121.235 121.223 0.020 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.853 54.840 0.022 0.000 0.813 129 L CB 0.000 42.076 42.059 0.028 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502