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 1dqj_1_C 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 0.000 176.631 176.600 0.051 0.000 0.988 1 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 1 K CB 0.000 32.421 32.500 -0.132 0.000 1.064 2 V N 2.478 122.404 119.914 0.020 0.000 2.311 2 V HA 0.387 4.507 4.120 -0.000 0.000 0.275 2 V C -0.591 175.558 176.094 0.093 0.000 1.022 2 V CA -0.531 61.839 62.300 0.117 0.000 0.830 2 V CB 0.036 31.916 31.823 0.095 0.000 1.012 2 V HN 0.551 nan 8.190 nan 0.000 0.452 3 F N 2.594 122.594 119.950 0.083 0.000 2.450 3 F HA 0.519 5.046 4.527 -0.000 0.000 0.339 3 F C 1.350 177.131 175.800 -0.031 0.000 1.146 3 F CA 0.642 58.644 58.000 0.004 0.000 1.267 3 F CB 0.707 39.675 39.000 -0.055 0.000 1.178 3 F HN 0.531 nan 8.300 nan 0.000 0.585 4 G N 1.673 110.525 108.800 0.087 0.000 2.448 4 G HA2 0.230 4.190 3.960 -0.000 0.000 0.285 4 G HA3 0.230 4.190 3.960 -0.000 0.000 0.285 4 G C 0.747 175.522 174.900 -0.209 0.000 1.176 4 G CA -0.592 44.504 45.100 -0.006 0.000 0.852 4 G HN 0.770 nan 8.290 nan 0.000 0.530 5 R N 0.395 120.703 120.500 -0.321 0.000 2.097 5 R HA -0.155 4.185 4.340 -0.000 0.000 0.236 5 R C 2.383 178.520 176.300 -0.272 0.000 1.135 5 R CA 2.303 58.067 56.100 -0.559 0.000 0.934 5 R CB -0.707 29.518 30.300 -0.125 0.000 0.846 5 R HN 0.557 nan 8.270 nan 0.000 0.431 6 c N 0.676 119.217 118.600 -0.099 0.000 2.425 6 c HA -0.061 4.509 4.570 -0.000 0.000 0.277 6 c C 2.605 176.681 174.090 -0.023 0.000 1.280 6 c CA 0.958 57.265 56.329 -0.037 0.000 1.744 6 c CB -0.892 41.615 42.510 -0.006 0.000 1.989 6 c HN 0.672 nan 8.230 nan 0.000 0.491 7 E N 0.629 120.829 120.200 -0.001 0.000 2.058 7 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 7 E C 2.044 178.726 176.600 0.136 0.000 0.997 7 E CA 1.378 57.829 56.400 0.085 0.000 0.801 7 E CB -0.243 29.525 29.700 0.114 0.000 0.746 7 E HN 0.521 nan 8.360 nan 0.000 0.450 8 L N 0.836 122.085 121.223 0.043 0.000 2.093 8 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 8 L C 2.288 179.041 176.870 -0.197 0.000 1.085 8 L CA 2.102 56.799 54.840 -0.240 0.000 0.755 8 L CB -0.692 41.082 42.059 -0.475 0.000 0.904 8 L HN 0.194 nan 8.230 nan 0.000 0.435 9 A N -0.351 122.395 122.820 -0.123 0.000 1.902 9 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 9 A C 2.454 180.024 177.584 -0.022 0.000 1.181 9 A CA 1.861 53.867 52.037 -0.050 0.000 0.623 9 A CB -1.155 17.846 19.000 0.001 0.000 0.818 9 A HN 0.578 nan 8.150 nan 0.000 0.443 10 A N -0.289 122.530 122.820 -0.003 0.000 1.898 10 A HA 0.213 4.533 4.320 -0.000 0.000 0.216 10 A C 2.486 180.087 177.584 0.028 0.000 1.181 10 A CA 1.935 53.983 52.037 0.019 0.000 0.620 10 A CB -0.938 18.081 19.000 0.033 0.000 0.819 10 A HN 1.036 nan 8.150 nan 0.000 0.442 11 A N -0.640 122.198 122.820 0.030 0.000 1.930 11 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 11 A C 2.235 179.845 177.584 0.044 0.000 1.175 11 A CA 1.688 53.767 52.037 0.070 0.000 0.627 11 A CB -0.500 18.523 19.000 0.038 0.000 0.815 11 A HN 0.522 nan 8.150 nan 0.000 0.443 12 M N -1.067 118.478 119.600 -0.092 0.000 2.175 12 M HA -0.108 4.372 4.480 -0.000 0.000 0.264 12 M C 2.240 178.497 176.300 -0.072 0.000 1.063 12 M CA 1.778 56.995 55.300 -0.138 0.000 1.119 12 M CB -0.230 32.263 32.600 -0.178 0.000 1.377 12 M HN 0.458 nan 8.290 nan 0.000 0.415 13 K N 0.393 120.778 120.400 -0.026 0.000 2.097 13 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 13 K C 2.139 178.732 176.600 -0.012 0.000 1.050 13 K CA 1.208 57.490 56.287 -0.009 0.000 0.938 13 K CB 0.009 32.517 32.500 0.012 0.000 0.718 13 K HN 0.144 nan 8.250 nan 0.000 0.442 14 R N -0.401 120.102 120.500 0.005 0.000 2.081 14 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 14 R C 1.206 177.442 176.300 -0.107 0.000 1.131 14 R CA 1.654 57.734 56.100 -0.034 0.000 0.960 14 R CB -0.152 30.142 30.300 -0.010 0.000 0.856 14 R HN 0.344 nan 8.270 nan 0.000 0.436 15 H N -1.165 117.836 119.070 -0.115 0.000 2.556 15 H HA 0.162 4.718 4.556 -0.000 0.000 0.273 15 H C 0.692 175.906 175.328 -0.190 0.000 1.030 15 H CA 0.735 56.691 56.048 -0.153 0.000 1.156 15 H CB 0.267 29.913 29.762 -0.195 0.000 1.326 15 H HN 0.526 nan 8.280 nan 0.000 0.609 16 G N 0.562 109.317 108.800 -0.075 0.000 2.246 16 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.273 16 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.273 16 G C 0.850 175.667 174.900 -0.138 0.000 1.055 16 G CA 0.500 45.555 45.100 -0.074 0.000 0.851 16 G HN 0.498 nan 8.290 nan 0.000 0.500 17 L N -0.692 120.381 121.223 -0.251 0.000 2.477 17 L HA 0.172 4.512 4.340 -0.000 0.000 0.220 17 L C 1.276 178.069 176.870 -0.127 0.000 1.106 17 L CA 0.203 54.740 54.840 -0.504 0.000 0.851 17 L CB 0.134 41.609 42.059 -0.973 0.000 0.994 17 L HN 0.257 nan 8.230 nan 0.000 0.462 18 D N 0.950 121.362 120.400 0.021 0.000 2.342 18 D HA -0.014 4.626 4.640 -0.000 0.000 0.260 18 D C 0.604 177.011 176.300 0.179 0.000 1.278 18 D CA 0.384 54.474 54.000 0.151 0.000 0.910 18 D CB 0.146 41.008 40.800 0.103 0.000 1.079 18 D HN 0.076 nan 8.370 nan 0.000 0.496 19 N N 2.865 121.723 118.700 0.263 0.000 2.882 19 N HA -0.280 4.460 4.740 -0.000 0.000 0.249 19 N C -1.180 174.458 175.510 0.212 0.000 1.079 19 N CA 0.308 53.481 53.050 0.205 0.000 0.800 19 N CB -2.104 36.450 38.487 0.112 0.000 1.124 19 N HN 0.483 nan 8.380 nan 0.000 0.557 20 Y N 2.235 122.649 120.300 0.189 0.000 2.569 20 Y HA 0.248 4.798 4.550 -0.000 0.000 0.332 20 Y C 0.895 176.946 175.900 0.253 0.000 1.120 20 Y CA 0.157 58.347 58.100 0.149 0.000 1.416 20 Y CB 0.424 38.914 38.460 0.051 0.000 1.210 20 Y HN 0.152 nan 8.280 nan 0.000 0.528 21 R N 4.230 124.526 120.500 -0.339 0.000 3.610 21 R HA -0.229 4.111 4.340 -0.000 0.000 0.274 21 R C 1.072 177.314 176.300 -0.096 0.000 1.123 21 R CA 1.041 57.017 56.100 -0.207 0.000 0.747 21 R CB -2.225 27.969 30.300 -0.176 0.000 1.149 21 R HN 1.453 nan 8.270 nan 0.000 0.471 22 G N -2.003 106.754 108.800 -0.071 0.000 2.195 22 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.246 22 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.246 22 G C -0.223 174.559 174.900 -0.196 0.000 0.984 22 G CA 0.293 45.295 45.100 -0.164 0.000 0.633 22 G HN 0.344 nan 8.290 nan 0.000 0.525 23 Y N 2.837 123.241 120.300 0.173 0.000 2.477 23 Y HA 0.519 5.069 4.550 -0.000 0.000 0.349 23 Y C 1.310 177.377 175.900 0.278 0.000 0.977 23 Y CA -0.338 57.858 58.100 0.160 0.000 1.214 23 Y CB 0.866 39.367 38.460 0.069 0.000 1.124 23 Y HN 0.390 nan 8.280 nan 0.000 0.521 24 S N 2.375 118.246 115.700 0.285 0.000 2.576 24 S HA -0.043 4.427 4.470 -0.000 0.000 0.272 24 S C 1.227 176.036 174.600 0.349 0.000 1.352 24 S CA -0.746 57.612 58.200 0.263 0.000 1.021 24 S CB 0.714 64.021 63.200 0.178 0.000 0.887 24 S HN 0.761 nan 8.310 nan 0.000 0.542 25 L N 2.927 124.342 121.223 0.321 0.000 2.129 25 L HA 0.042 4.382 4.340 -0.000 0.000 0.212 25 L C 2.362 179.409 176.870 0.294 0.000 1.087 25 L CA 2.399 57.446 54.840 0.344 0.000 0.757 25 L CB -1.467 40.712 42.059 0.200 0.000 0.896 25 L HN 1.009 nan 8.230 nan 0.000 0.434 26 G N -0.856 108.087 108.800 0.239 0.000 2.440 26 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.218 26 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.218 26 G C 1.491 176.473 174.900 0.137 0.000 1.154 26 G CA 0.818 46.064 45.100 0.243 0.000 0.767 26 G HN 0.482 nan 8.290 nan 0.000 0.552 27 N N 0.483 119.233 118.700 0.083 0.000 2.061 27 N HA -0.150 4.590 4.740 -0.000 0.000 0.193 27 N C 2.009 177.346 175.510 -0.289 0.000 1.030 27 N CA 1.563 54.586 53.050 -0.046 0.000 0.856 27 N CB -0.355 38.015 38.487 -0.194 0.000 1.023 27 N HN 0.619 nan 8.380 nan 0.000 0.424 28 W N 1.118 122.350 121.300 -0.113 0.000 2.381 28 W HA -0.010 4.650 4.660 -0.000 0.000 0.301 28 W C 2.426 178.811 176.519 -0.224 0.000 1.205 28 W CA -0.022 57.170 57.345 -0.255 0.000 1.285 28 W CB -0.901 28.418 29.460 -0.236 0.000 1.133 28 W HN -0.201 nan 8.180 nan 0.000 0.521 29 V N -0.087 119.868 119.914 0.068 0.000 2.343 29 V HA -0.354 3.766 4.120 -0.000 0.000 0.247 29 V C 2.248 178.207 176.094 -0.225 0.000 1.051 29 V CA 1.820 64.124 62.300 0.006 0.000 1.036 29 V CB -1.267 30.621 31.823 0.109 0.000 0.654 29 V HN 0.457 nan 8.190 nan 0.000 0.451 30 c N 0.339 118.608 118.600 -0.552 0.000 2.432 30 c HA -0.120 4.450 4.570 -0.000 0.000 0.277 30 c C 3.095 176.968 174.090 -0.361 0.000 1.249 30 c CA 0.963 56.682 56.329 -1.016 0.000 1.725 30 c CB -1.224 40.820 42.510 -0.776 0.000 2.028 30 c HN 0.589 nan 8.230 nan 0.000 0.477 31 A N 0.261 122.965 122.820 -0.194 0.000 1.902 31 A HA 0.093 4.413 4.320 -0.000 0.000 0.217 31 A C 2.462 179.936 177.584 -0.183 0.000 1.181 31 A CA 2.272 54.218 52.037 -0.151 0.000 0.623 31 A CB -1.129 17.634 19.000 -0.394 0.000 0.818 31 A HN 0.845 nan 8.150 nan 0.000 0.443 32 A N 0.513 123.226 122.820 -0.179 0.000 1.902 32 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 32 A C 2.054 179.495 177.584 -0.238 0.000 1.181 32 A CA 2.452 54.424 52.037 -0.107 0.000 0.623 32 A CB -0.466 18.570 19.000 0.061 0.000 0.818 32 A HN 0.585 nan 8.150 nan 0.000 0.443 33 K N -0.392 119.763 120.400 -0.408 0.000 1.991 33 K HA -0.144 4.176 4.320 -0.000 0.000 0.212 33 K C 1.398 177.582 176.600 -0.693 0.000 1.049 33 K CA 2.231 57.926 56.287 -0.986 0.000 0.932 33 K CB -0.917 31.007 32.500 -0.959 0.000 0.717 33 K HN 0.328 nan 8.250 nan 0.000 0.441 34 F N 1.296 121.039 119.950 -0.345 0.000 2.325 34 F HA 0.020 4.547 4.527 -0.000 0.000 0.299 34 F C 2.250 177.966 175.800 -0.141 0.000 1.090 34 F CA 1.020 58.903 58.000 -0.195 0.000 1.392 34 F CB -0.026 38.889 39.000 -0.142 0.000 1.053 34 F HN 0.138 nan 8.300 nan 0.000 0.521 35 E N -0.467 119.731 120.200 -0.003 0.000 2.086 35 E HA -0.061 4.289 4.350 -0.000 0.000 0.190 35 E C 1.869 178.450 176.600 -0.031 0.000 0.975 35 E CA 1.584 57.991 56.400 0.011 0.000 0.813 35 E CB -0.217 29.486 29.700 0.005 0.000 0.768 35 E HN 0.402 nan 8.360 nan 0.000 0.457 36 S N -1.077 114.560 115.700 -0.106 0.000 2.820 36 S HA 0.130 4.600 4.470 -0.000 0.000 0.265 36 S C 0.253 174.758 174.600 -0.159 0.000 1.043 36 S CA -0.367 57.780 58.200 -0.088 0.000 1.245 36 S CB 0.217 63.404 63.200 -0.022 0.000 1.187 36 S HN 0.043 nan 8.310 nan 0.000 0.673 37 N N 1.431 119.912 118.700 -0.365 0.000 2.747 37 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 37 N C -0.680 174.600 175.510 -0.383 0.000 1.107 37 N CA 1.081 53.808 53.050 -0.537 0.000 0.707 37 N CB -1.939 36.397 38.487 -0.253 0.000 1.054 37 N HN 0.639 nan 8.380 nan 0.000 0.555 38 F N -2.938 117.004 119.950 -0.013 0.000 3.018 38 F HA -0.245 4.283 4.527 0.000 0.000 0.287 38 F C 0.700 176.564 175.800 0.107 0.000 0.813 38 F CA 0.526 58.546 58.000 0.034 0.000 1.209 38 F CB -2.295 36.758 39.000 0.088 0.000 1.321 38 F HN 0.242 nan 8.300 nan 0.000 0.477 39 N N 0.870 119.674 118.700 0.173 0.000 2.439 39 N HA 0.350 5.090 4.740 -0.000 0.000 0.249 39 N C 1.109 176.702 175.510 0.137 0.000 1.003 39 N CA 0.465 53.605 53.050 0.151 0.000 0.942 39 N CB 1.130 39.664 38.487 0.078 0.000 1.115 39 N HN 0.208 nan 8.380 nan 0.000 0.505 40 T N 0.594 115.256 114.554 0.179 0.000 2.962 40 T HA -0.123 4.227 4.350 -0.000 0.000 0.270 40 T C 0.917 175.686 174.700 0.115 0.000 1.088 40 T CA 1.047 63.237 62.100 0.149 0.000 1.127 40 T CB -0.047 68.932 68.868 0.186 0.000 0.883 40 T HN 0.453 nan 8.240 nan 0.000 0.493 41 Q N 1.011 120.870 119.800 0.098 0.000 2.360 41 Q HA 0.461 4.801 4.340 -0.000 0.000 0.202 41 Q C 1.046 177.087 176.000 0.068 0.000 0.915 41 Q CA 0.226 56.080 55.803 0.085 0.000 0.943 41 Q CB -0.299 28.479 28.738 0.066 0.000 1.064 41 Q HN 0.742 nan 8.270 nan 0.000 0.511 42 A N 1.474 124.329 122.820 0.059 0.000 2.565 42 A HA 0.200 4.520 4.320 -0.000 0.000 0.237 42 A C 0.248 177.834 177.584 0.003 0.000 1.053 42 A CA 0.748 52.803 52.037 0.028 0.000 0.755 42 A CB 0.166 19.181 19.000 0.026 0.000 0.980 42 A HN 0.095 nan 8.150 nan 0.000 0.506 43 T N 1.147 115.675 114.554 -0.044 0.000 2.909 43 T HA 0.576 4.925 4.350 -0.000 0.000 0.299 43 T C -1.101 173.524 174.700 -0.126 0.000 1.073 43 T CA -0.708 61.306 62.100 -0.145 0.000 0.999 43 T CB 0.948 69.725 68.868 -0.152 0.000 1.098 43 T HN 0.936 nan 8.240 nan 0.000 0.477 44 N N 1.993 120.587 118.700 -0.176 0.000 2.503 44 N HA 0.375 5.115 4.740 -0.000 0.000 0.287 44 N C -1.161 174.289 175.510 -0.101 0.000 1.096 44 N CA -0.558 52.433 53.050 -0.099 0.000 0.936 44 N CB 1.434 39.893 38.487 -0.047 0.000 1.570 44 N HN 0.499 nan 8.380 nan 0.000 0.504 45 R N 2.114 122.574 120.500 -0.066 0.000 2.390 45 R HA 0.392 4.732 4.340 -0.000 0.000 0.291 45 R C -0.373 175.920 176.300 -0.011 0.000 1.070 45 R CA -0.488 55.588 56.100 -0.040 0.000 1.014 45 R CB 0.554 30.838 30.300 -0.026 0.000 1.007 45 R HN 0.583 nan 8.270 nan 0.000 0.466 46 N N 0.206 118.910 118.700 0.006 0.000 2.459 46 N HA 0.136 4.876 4.740 -0.000 0.000 0.288 46 N C 0.646 176.170 175.510 0.022 0.000 1.186 46 N CA -0.413 52.650 53.050 0.022 0.000 0.917 46 N CB 1.514 40.026 38.487 0.041 0.000 1.219 46 N HN 0.393 nan 8.380 nan 0.000 0.525 47 T N -0.298 114.270 114.554 0.023 0.000 2.721 47 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 47 T C 0.594 175.308 174.700 0.023 0.000 1.038 47 T CA 1.570 63.682 62.100 0.021 0.000 1.145 47 T CB -0.383 68.498 68.868 0.021 0.000 0.858 47 T HN 0.721 nan 8.240 nan 0.000 0.459 48 D N -0.059 120.359 120.400 0.031 0.000 2.478 48 D HA 0.361 5.001 4.640 -0.000 0.000 0.274 48 D C 1.407 177.726 176.300 0.031 0.000 1.234 48 D CA -0.296 53.723 54.000 0.031 0.000 1.069 48 D CB -0.223 40.601 40.800 0.040 0.000 1.113 48 D HN 0.069 nan 8.370 nan 0.000 0.571 49 G N -1.455 107.362 108.800 0.029 0.000 3.061 49 G HA2 0.163 4.123 3.960 -0.000 0.000 0.208 49 G HA3 0.163 4.123 3.960 -0.000 0.000 0.208 49 G C 0.393 175.323 174.900 0.051 0.000 1.175 49 G CA 0.376 45.495 45.100 0.032 0.000 0.812 49 G HN 0.592 nan 8.290 nan 0.000 0.523 50 S N -0.795 114.942 115.700 0.063 0.000 2.654 50 S HA 0.760 5.230 4.470 -0.000 0.000 0.283 50 S C -0.340 174.309 174.600 0.081 0.000 1.180 50 S CA -0.458 57.800 58.200 0.097 0.000 1.021 50 S CB 2.210 65.482 63.200 0.120 0.000 1.018 50 S HN -0.049 nan 8.310 nan 0.000 0.532 51 T N 1.669 116.292 114.554 0.115 0.000 2.912 51 T HA 0.453 4.803 4.350 -0.000 0.000 0.299 51 T C -1.701 172.985 174.700 -0.024 0.000 1.052 51 T CA -0.779 61.293 62.100 -0.046 0.000 0.996 51 T CB 1.437 70.155 68.868 -0.250 0.000 1.070 51 T HN 0.662 nan 8.240 nan 0.000 0.465 52 D N 1.646 121.976 120.400 -0.117 0.000 2.210 52 D HA 0.419 5.059 4.640 -0.000 0.000 0.249 52 D C -0.838 175.383 176.300 -0.131 0.000 1.078 52 D CA 0.035 54.049 54.000 0.024 0.000 0.875 52 D CB 1.054 41.885 40.800 0.051 0.000 1.175 52 D HN 0.399 nan 8.370 nan 0.000 0.440 53 Y N 0.054 120.414 120.300 0.100 0.000 2.485 53 Y HA 0.516 5.066 4.550 -0.000 0.000 0.345 53 Y C 1.115 177.061 175.900 0.076 0.000 0.998 53 Y CA -0.480 57.669 58.100 0.081 0.000 1.059 53 Y CB 2.146 40.652 38.460 0.077 0.000 1.234 53 Y HN 0.652 nan 8.280 nan 0.000 0.461 54 G N 1.499 110.431 108.800 0.219 0.000 2.782 54 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.228 54 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.228 54 G C 0.541 175.496 174.900 0.091 0.000 1.372 54 G CA -0.109 45.075 45.100 0.141 0.000 0.862 54 G HN 0.905 nan 8.290 nan 0.000 0.547 55 I N -0.386 120.218 120.570 0.057 0.000 2.567 55 I HA 0.032 4.202 4.170 -0.000 0.000 0.257 55 I C 1.839 177.950 176.117 -0.010 0.000 1.184 55 I CA 1.327 62.640 61.300 0.022 0.000 1.451 55 I CB -0.138 37.850 38.000 -0.018 0.000 1.089 55 I HN 0.365 nan 8.210 nan 0.000 0.441 56 L N 0.450 121.682 121.223 0.016 0.000 3.014 56 L HA 0.198 4.538 4.340 -0.000 0.000 0.263 56 L C -0.039 176.967 176.870 0.228 0.000 1.207 56 L CA -0.211 54.639 54.840 0.017 0.000 1.017 56 L CB 0.261 42.287 42.059 -0.056 0.000 1.360 56 L HN 0.169 nan 8.230 nan 0.000 0.560 57 Q N 1.346 121.251 119.800 0.174 0.000 2.426 57 Q HA -0.187 4.152 4.340 -0.000 0.000 0.359 57 Q C -0.234 175.914 176.000 0.247 0.000 1.381 57 Q CA 1.075 56.994 55.803 0.193 0.000 1.060 57 Q CB -1.501 27.334 28.738 0.161 0.000 1.253 57 Q HN 0.510 nan 8.270 nan 0.000 0.363 58 I N 1.108 121.830 120.570 0.253 0.000 2.395 58 I HA 0.104 4.274 4.170 -0.000 0.000 0.289 58 I C 1.217 177.535 176.117 0.335 0.000 1.023 58 I CA -0.278 61.161 61.300 0.231 0.000 1.350 58 I CB 0.723 38.825 38.000 0.170 0.000 1.409 58 I HN 0.171 nan 8.210 nan 0.000 0.507 59 N N 3.729 122.663 118.700 0.390 0.000 2.520 59 N HA -0.002 4.738 4.740 -0.000 0.000 0.273 59 N C 0.930 176.683 175.510 0.405 0.000 1.155 59 N CA 0.068 53.354 53.050 0.392 0.000 0.967 59 N CB 1.298 39.997 38.487 0.353 0.000 1.092 59 N HN 0.704 nan 8.380 nan 0.000 0.457 60 S N 3.273 119.180 115.700 0.344 0.000 2.562 60 S HA 0.048 4.518 4.470 -0.000 0.000 0.221 60 S C 1.609 176.294 174.600 0.142 0.000 0.975 60 S CA -0.026 58.325 58.200 0.250 0.000 0.918 60 S CB 0.201 63.581 63.200 0.300 0.000 0.772 60 S HN 0.495 nan 8.310 nan 0.000 0.531 61 R N 0.267 120.865 120.500 0.164 0.000 2.073 61 R HA 0.078 4.418 4.340 -0.000 0.000 0.229 61 R C 0.900 177.121 176.300 -0.131 0.000 1.120 61 R CA 1.390 57.523 56.100 0.055 0.000 0.967 61 R CB -0.348 30.074 30.300 0.204 0.000 0.862 61 R HN 0.624 nan 8.270 nan 0.000 0.436 62 W N -2.191 118.957 121.300 -0.254 0.000 2.893 62 W HA 0.161 4.821 4.660 -0.000 0.000 0.253 62 W C 1.697 177.812 176.519 -0.673 0.000 1.171 62 W CA -0.509 56.489 57.345 -0.578 0.000 1.480 62 W CB -0.715 28.171 29.460 -0.958 0.000 0.963 62 W HN 0.032 nan 8.180 nan 0.000 0.637 63 W N -0.023 121.406 121.300 0.215 0.000 2.683 63 W HA 0.208 4.868 4.660 0.000 0.000 0.267 63 W C 0.949 177.505 176.519 0.062 0.000 1.243 63 W CA 0.502 57.918 57.345 0.118 0.000 1.380 63 W CB -0.464 29.050 29.460 0.090 0.000 1.063 63 W HN -0.303 nan 8.180 nan 0.000 0.599 64 c N -0.655 118.082 118.600 0.228 0.000 3.154 64 c HA 0.711 5.281 4.570 -0.000 0.000 0.312 64 c C -0.632 173.473 174.090 0.025 0.000 1.349 64 c CA -1.328 55.060 56.329 0.099 0.000 1.518 64 c CB 1.019 43.558 42.510 0.048 0.000 1.934 64 c HN 0.188 nan 8.230 nan 0.000 0.462 65 N N 0.420 119.107 118.700 -0.023 0.000 2.392 65 N HA 0.510 5.250 4.740 -0.000 0.000 0.283 65 N C -0.210 175.258 175.510 -0.070 0.000 1.003 65 N CA -0.180 52.849 53.050 -0.035 0.000 0.892 65 N CB 1.217 39.687 38.487 -0.029 0.000 1.193 65 N HN 0.843 nan 8.380 nan 0.000 0.487 66 D N 2.128 122.500 120.400 -0.046 0.000 2.469 66 D HA 0.208 4.848 4.640 -0.000 0.000 0.215 66 D C 1.110 177.409 176.300 -0.001 0.000 1.154 66 D CA 0.065 54.038 54.000 -0.044 0.000 0.832 66 D CB -0.298 40.508 40.800 0.010 0.000 1.008 66 D HN 0.724 nan 8.370 nan 0.000 0.506 67 G N 2.060 110.856 108.800 -0.006 0.000 2.196 67 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.268 67 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.268 67 G C 0.827 175.731 174.900 0.007 0.000 0.975 67 G CA 0.611 45.710 45.100 -0.002 0.000 0.648 67 G HN 0.644 nan 8.290 nan 0.000 0.538 68 R N -0.860 119.653 120.500 0.021 0.000 2.582 68 R HA 0.317 4.657 4.340 -0.000 0.000 0.453 68 R C -0.614 175.704 176.300 0.030 0.000 0.969 68 R CA 0.027 56.142 56.100 0.025 0.000 1.113 68 R CB -0.061 30.261 30.300 0.036 0.000 1.507 68 R HN 0.178 nan 8.270 nan 0.000 0.587 69 T N 4.186 118.753 114.554 0.023 0.000 2.779 69 T HA 0.395 4.745 4.350 -0.000 0.000 0.280 69 T C -2.675 172.017 174.700 -0.013 0.000 0.987 69 T CA -1.573 60.539 62.100 0.022 0.000 0.966 69 T CB 2.200 71.094 68.868 0.044 0.000 0.933 69 T HN 0.099 nan 8.240 nan 0.000 0.442 70 P HA 0.301 nan 4.420 nan 0.000 0.276 70 P C 0.659 177.913 177.300 -0.077 0.000 1.243 70 P CA 0.138 63.213 63.100 -0.041 0.000 0.768 70 P CB 0.761 32.445 31.700 -0.027 0.000 0.856 71 G N 1.785 110.520 108.800 -0.108 0.000 2.171 71 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.238 71 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.238 71 G C 0.241 174.994 174.900 -0.244 0.000 1.039 71 G CA 0.087 45.079 45.100 -0.179 0.000 0.759 71 G HN 0.762 nan 8.290 nan 0.000 0.501 72 S N -0.969 114.627 115.700 -0.174 0.000 2.531 72 S HA 0.506 4.976 4.470 -0.000 0.000 0.279 72 S C 1.609 176.081 174.600 -0.214 0.000 1.305 72 S CA 0.205 58.301 58.200 -0.173 0.000 1.058 72 S CB 0.621 63.766 63.200 -0.091 0.000 0.899 72 S HN 0.491 nan 8.310 nan 0.000 0.493 73 R N 2.808 123.145 120.500 -0.272 0.000 2.279 73 R HA 0.206 4.546 4.340 -0.000 0.000 0.195 73 R C 0.320 176.529 176.300 -0.150 0.000 0.905 73 R CA 0.145 56.087 56.100 -0.262 0.000 1.044 73 R CB -0.109 29.945 30.300 -0.412 0.000 1.056 73 R HN 0.771 nan 8.270 nan 0.000 0.535 74 N N 1.153 119.789 118.700 -0.106 0.000 2.705 74 N HA -0.185 4.555 4.740 -0.000 0.000 0.255 74 N C 0.243 175.761 175.510 0.013 0.000 1.008 74 N CA 0.109 53.146 53.050 -0.021 0.000 0.742 74 N CB -0.726 37.750 38.487 -0.019 0.000 0.906 74 N HN 0.084 nan 8.380 nan 0.000 0.541 75 L N -0.617 120.605 121.223 -0.002 0.000 2.081 75 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 75 L C 2.336 179.329 176.870 0.205 0.000 1.080 75 L CA 1.625 56.506 54.840 0.067 0.000 0.754 75 L CB -0.851 41.175 42.059 -0.055 0.000 0.893 75 L HN 0.654 nan 8.230 nan 0.000 0.433 76 c N -0.539 118.231 118.600 0.283 0.000 2.576 76 c HA 0.090 4.660 4.570 -0.000 0.000 0.267 76 c C 1.086 175.248 174.090 0.119 0.000 1.364 76 c CA -0.187 56.276 56.329 0.224 0.000 1.723 76 c CB -2.149 40.504 42.510 0.239 0.000 1.778 76 c HN 0.695 nan 8.230 nan 0.000 0.572 77 N N 0.041 118.795 118.700 0.089 0.000 2.705 77 N HA -0.219 4.521 4.740 -0.000 0.000 0.255 77 N C -0.801 174.731 175.510 0.037 0.000 1.008 77 N CA 0.324 53.403 53.050 0.047 0.000 0.742 77 N CB -0.840 37.672 38.487 0.041 0.000 0.906 77 N HN 0.543 nan 8.380 nan 0.000 0.541 78 I N -0.971 119.621 120.570 0.037 0.000 2.827 78 I HA 0.502 4.672 4.170 -0.000 0.000 0.298 78 I C -2.592 173.519 176.117 -0.010 0.000 1.235 78 I CA -2.441 58.869 61.300 0.016 0.000 1.021 78 I CB 2.083 40.099 38.000 0.026 0.000 1.259 78 I HN -0.237 nan 8.210 nan 0.000 0.427 79 P HA 0.209 nan 4.420 nan 0.000 0.275 79 P C 0.264 177.491 177.300 -0.122 0.000 1.227 79 P CA -0.238 62.822 63.100 -0.067 0.000 0.781 79 P CB 0.584 32.252 31.700 -0.053 0.000 0.906 80 c N 0.967 119.427 118.600 -0.234 0.000 2.419 80 c HA -0.132 4.438 4.570 -0.000 0.000 0.281 80 c C 2.671 176.508 174.090 -0.422 0.000 1.336 80 c CA 1.685 57.733 56.329 -0.469 0.000 1.770 80 c CB -1.777 40.097 42.510 -1.060 0.000 1.929 80 c HN 0.679 nan 8.230 nan 0.000 0.509 81 S N 2.006 117.548 115.700 -0.263 0.000 2.419 81 S HA -0.109 4.361 4.470 -0.000 0.000 0.233 81 S C 1.899 176.470 174.600 -0.048 0.000 1.016 81 S CA 1.323 59.456 58.200 -0.111 0.000 0.974 81 S CB -0.502 62.666 63.200 -0.053 0.000 0.786 81 S HN 0.644 nan 8.310 nan 0.000 0.492 82 A N 1.479 124.266 122.820 -0.055 0.000 2.121 82 A HA 0.261 4.581 4.320 -0.000 0.000 0.218 82 A C 2.034 179.616 177.584 -0.003 0.000 1.154 82 A CA 0.878 52.904 52.037 -0.019 0.000 0.679 82 A CB -0.665 18.324 19.000 -0.018 0.000 0.795 82 A HN 0.606 nan 8.150 nan 0.000 0.458 83 L N -1.047 120.172 121.223 -0.008 0.000 2.591 83 L HA 0.172 4.512 4.340 -0.000 0.000 0.228 83 L C 1.256 178.178 176.870 0.087 0.000 1.133 83 L CA 0.104 54.967 54.840 0.039 0.000 0.880 83 L CB -0.095 42.003 42.059 0.065 0.000 1.033 83 L HN 0.333 nan 8.230 nan 0.000 0.450 84 L N -1.575 119.699 121.223 0.085 0.000 2.693 84 L HA 0.167 4.507 4.340 -0.000 0.000 0.235 84 L C 1.337 178.257 176.870 0.085 0.000 1.127 84 L CA -0.089 54.819 54.840 0.113 0.000 0.914 84 L CB 0.483 42.627 42.059 0.143 0.000 1.193 84 L HN 0.093 nan 8.230 nan 0.000 0.502 85 S N -0.609 115.130 115.700 0.064 0.000 2.589 85 S HA 0.031 4.501 4.470 -0.000 0.000 0.265 85 S C 1.408 176.058 174.600 0.085 0.000 1.342 85 S CA -0.178 58.057 58.200 0.059 0.000 1.005 85 S CB 1.252 64.478 63.200 0.043 0.000 0.909 85 S HN 0.192 nan 8.310 nan 0.000 0.555 86 S N 1.096 116.842 115.700 0.078 0.000 2.489 86 S HA 0.019 4.489 4.470 -0.000 0.000 0.228 86 S C 0.240 174.932 174.600 0.153 0.000 0.995 86 S CA 0.326 58.587 58.200 0.102 0.000 0.934 86 S CB -0.267 62.946 63.200 0.022 0.000 0.771 86 S HN 0.815 nan 8.310 nan 0.000 0.522 87 D N 1.785 122.245 120.400 0.100 0.000 2.347 87 D HA 0.128 4.768 4.640 -0.000 0.000 0.235 87 D C 1.008 177.327 176.300 0.031 0.000 1.149 87 D CA -0.522 53.532 54.000 0.091 0.000 0.850 87 D CB 0.329 41.172 40.800 0.071 0.000 1.061 87 D HN 0.325 nan 8.370 nan 0.000 0.487 88 I N 0.974 121.509 120.570 -0.058 0.000 3.444 88 I HA -0.034 4.136 4.170 -0.000 0.000 0.287 88 I C 1.110 177.055 176.117 -0.287 0.000 1.302 88 I CA -0.075 61.092 61.300 -0.223 0.000 1.368 88 I CB -0.340 37.403 38.000 -0.429 0.000 1.048 88 I HN 0.131 nan 8.210 nan 0.000 0.487 89 T N 2.143 116.616 114.554 -0.135 0.000 2.592 89 T HA -0.300 4.050 4.350 -0.000 0.000 0.267 89 T C 2.128 176.807 174.700 -0.034 0.000 1.060 89 T CA 2.467 64.579 62.100 0.019 0.000 1.167 89 T CB -0.398 68.546 68.868 0.127 0.000 0.863 89 T HN 0.675 nan 8.240 nan 0.000 0.431 90 A N 0.914 123.717 122.820 -0.028 0.000 1.902 90 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 90 A C 2.644 180.198 177.584 -0.050 0.000 1.181 90 A CA 2.082 54.103 52.037 -0.026 0.000 0.623 90 A CB -0.924 18.071 19.000 -0.009 0.000 0.818 90 A HN 0.442 nan 8.150 nan 0.000 0.443 91 S N -0.660 114.997 115.700 -0.072 0.000 2.382 91 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 91 S C 1.865 176.381 174.600 -0.139 0.000 1.027 91 S CA 1.411 59.564 58.200 -0.078 0.000 0.991 91 S CB -0.323 62.827 63.200 -0.082 0.000 0.823 91 S HN 0.358 nan 8.310 nan 0.000 0.469 92 V N 2.342 122.129 119.914 -0.211 0.000 2.379 92 V HA -0.154 3.966 4.120 -0.000 0.000 0.245 92 V C 1.856 177.791 176.094 -0.265 0.000 1.044 92 V CA 1.518 63.639 62.300 -0.298 0.000 1.036 92 V CB -0.870 30.756 31.823 -0.327 0.000 0.664 92 V HN 0.505 nan 8.190 nan 0.000 0.453 93 N N -0.602 118.001 118.700 -0.162 0.000 2.069 93 N HA -0.245 4.495 4.740 -0.000 0.000 0.191 93 N C 1.954 177.399 175.510 -0.109 0.000 1.031 93 N CA 1.675 54.649 53.050 -0.128 0.000 0.852 93 N CB -0.319 38.135 38.487 -0.055 0.000 1.018 93 N HN 0.495 nan 8.380 nan 0.000 0.423 94 c N 1.016 119.571 118.600 -0.074 0.000 2.446 94 c HA 0.048 4.618 4.570 -0.000 0.000 0.277 94 c C 2.924 176.944 174.090 -0.117 0.000 1.275 94 c CA 0.931 57.228 56.329 -0.052 0.000 1.727 94 c CB -1.185 41.320 42.510 -0.009 0.000 2.010 94 c HN 0.474 nan 8.230 nan 0.000 0.486 95 A N 0.159 122.926 122.820 -0.089 0.000 1.933 95 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 95 A C 2.216 179.795 177.584 -0.008 0.000 1.175 95 A CA 1.834 53.903 52.037 0.053 0.000 0.628 95 A CB -0.577 18.409 19.000 -0.024 0.000 0.814 95 A HN 0.764 nan 8.150 nan 0.000 0.444 96 K N -0.569 119.685 120.400 -0.242 0.000 2.097 96 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 96 K C 2.169 178.785 176.600 0.026 0.000 1.050 96 K CA 1.544 57.636 56.287 -0.326 0.000 0.938 96 K CB -0.100 31.962 32.500 -0.730 0.000 0.718 96 K HN 0.518 nan 8.250 nan 0.000 0.442 97 K N 1.232 121.627 120.400 -0.010 0.000 2.062 97 K HA -0.047 4.272 4.320 -0.000 0.000 0.205 97 K C 1.986 178.593 176.600 0.012 0.000 1.051 97 K CA 0.803 57.129 56.287 0.066 0.000 0.941 97 K CB 0.049 32.604 32.500 0.091 0.000 0.719 97 K HN 0.009 nan 8.250 nan 0.000 0.440 98 I N 0.438 120.858 120.570 -0.249 0.000 2.142 98 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 98 I C 2.188 178.192 176.117 -0.189 0.000 1.078 98 I CA 0.967 61.925 61.300 -0.570 0.000 1.343 98 I CB -0.167 37.174 38.000 -1.098 0.000 1.046 98 I HN 0.039 nan 8.210 nan 0.000 0.405 99 V N -0.176 119.748 119.914 0.017 0.000 3.078 99 V HA -0.163 3.957 4.120 -0.000 0.000 0.265 99 V C 2.028 178.245 176.094 0.205 0.000 1.122 99 V CA 1.660 64.046 62.300 0.144 0.000 1.141 99 V CB -0.139 31.905 31.823 0.369 0.000 0.735 99 V HN 0.342 nan 8.190 nan 0.000 0.498 100 S N -0.357 115.463 115.700 0.200 0.000 2.603 100 S HA 0.040 4.510 4.470 -0.000 0.000 0.220 100 S C 0.569 175.248 174.600 0.131 0.000 0.967 100 S CA 0.154 58.465 58.200 0.185 0.000 0.920 100 S CB -0.188 63.133 63.200 0.202 0.000 0.773 100 S HN 0.845 nan 8.310 nan 0.000 0.529 101 D N -0.071 120.398 120.400 0.115 0.000 2.387 101 D HA 0.435 5.075 4.640 -0.000 0.000 0.251 101 D C 1.592 177.938 176.300 0.076 0.000 1.141 101 D CA 0.119 54.180 54.000 0.101 0.000 0.987 101 D CB 0.577 41.446 40.800 0.115 0.000 1.116 101 D HN -0.002 nan 8.370 nan 0.000 0.491 102 G N 0.491 109.327 108.800 0.060 0.000 2.450 102 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.220 102 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.220 102 G C 0.911 175.840 174.900 0.049 0.000 1.130 102 G CA 1.071 46.201 45.100 0.050 0.000 0.760 102 G HN 0.717 nan 8.290 nan 0.000 0.557 103 N N 0.540 119.259 118.700 0.031 0.000 2.322 103 N HA 0.334 5.074 4.740 -0.000 0.000 0.216 103 N C 1.436 176.956 175.510 0.015 0.000 1.144 103 N CA 0.499 53.563 53.050 0.024 0.000 0.830 103 N CB 0.002 38.486 38.487 -0.006 0.000 1.034 103 N HN 0.360 nan 8.380 nan 0.000 0.484 104 G N 1.856 110.682 108.800 0.044 0.000 2.648 104 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.357 104 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.357 104 G C 0.896 175.670 174.900 -0.211 0.000 1.342 104 G CA 0.929 46.047 45.100 0.030 0.000 0.978 104 G HN 0.364 nan 8.290 nan 0.000 0.532 105 M N 1.579 120.826 119.600 -0.588 0.000 2.700 105 M HA -0.003 4.477 4.480 -0.000 0.000 0.249 105 M C 1.810 177.874 176.300 -0.393 0.000 1.082 105 M CA 0.572 55.353 55.300 -0.866 0.000 1.077 105 M CB -0.374 30.822 32.600 -2.340 0.000 1.477 105 M HN 0.405 nan 8.290 nan 0.000 0.529 106 N N 0.822 119.464 118.700 -0.097 0.000 2.609 106 N HA -0.034 4.706 4.740 -0.000 0.000 0.190 106 N C 1.482 176.996 175.510 0.008 0.000 1.157 106 N CA 0.733 53.878 53.050 0.158 0.000 0.918 106 N CB 0.040 38.615 38.487 0.147 0.000 0.978 106 N HN 0.358 nan 8.380 nan 0.000 0.448 107 A N -0.102 122.602 122.820 -0.193 0.000 2.014 107 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 107 A C 0.638 177.965 177.584 -0.428 0.000 1.163 107 A CA 0.352 52.138 52.037 -0.419 0.000 0.652 107 A CB -0.094 18.420 19.000 -0.809 0.000 0.808 107 A HN 0.263 nan 8.150 nan 0.000 0.449 108 W N 0.623 121.881 121.300 -0.070 0.000 2.288 108 W HA 0.386 5.046 4.660 0.000 0.000 0.325 108 W C 0.635 177.201 176.519 0.079 0.000 1.019 108 W CA -0.949 56.390 57.345 -0.011 0.000 1.403 108 W CB 0.816 30.246 29.460 -0.049 0.000 1.226 108 W HN -0.004 nan 8.180 nan 0.000 0.391 109 V N 3.695 123.719 119.914 0.183 0.000 2.282 109 V HA -0.371 3.749 4.120 -0.000 0.000 0.249 109 V C 2.408 178.564 176.094 0.104 0.000 1.057 109 V CA 2.787 65.157 62.300 0.118 0.000 1.032 109 V CB -1.141 30.716 31.823 0.058 0.000 0.645 109 V HN 0.668 nan 8.190 nan 0.000 0.447 110 A N -0.949 121.945 122.820 0.125 0.000 1.948 110 A HA -0.316 4.004 4.320 -0.000 0.000 0.220 110 A C 1.942 179.504 177.584 -0.037 0.000 1.177 110 A CA 2.257 54.317 52.037 0.039 0.000 0.636 110 A CB -0.948 18.118 19.000 0.110 0.000 0.815 110 A HN 0.782 nan 8.150 nan 0.000 0.449 111 W N 0.722 121.978 121.300 -0.073 0.000 2.355 111 W HA -0.162 4.498 4.660 -0.000 0.000 0.309 111 W C 2.396 178.829 176.519 -0.142 0.000 1.206 111 W CA 1.951 59.209 57.345 -0.145 0.000 1.284 111 W CB -0.197 29.195 29.460 -0.113 0.000 1.145 111 W HN 0.238 nan 8.180 nan 0.000 0.502 112 R N 0.145 120.597 120.500 -0.079 0.000 2.082 112 R HA -0.192 4.148 4.340 -0.000 0.000 0.234 112 R C 1.954 178.039 176.300 -0.359 0.000 1.136 112 R CA 2.113 58.030 56.100 -0.304 0.000 0.935 112 R CB -1.297 28.995 30.300 -0.013 0.000 0.842 112 R HN 0.415 nan 8.270 nan 0.000 0.430 113 N N 0.064 118.624 118.700 -0.234 0.000 2.069 113 N HA -0.148 4.592 4.740 -0.000 0.000 0.191 113 N C 1.410 176.714 175.510 -0.345 0.000 1.031 113 N CA 1.007 53.917 53.050 -0.234 0.000 0.852 113 N CB -0.018 38.373 38.487 -0.159 0.000 1.018 113 N HN -0.024 nan 8.380 nan 0.000 0.423 114 R N -1.023 119.171 120.500 -0.510 0.000 2.437 114 R HA 0.319 4.659 4.340 -0.000 0.000 0.257 114 R C 0.291 176.182 176.300 -0.681 0.000 0.927 114 R CA 0.075 55.729 56.100 -0.742 0.000 1.078 114 R CB 0.080 29.482 30.300 -1.497 0.000 1.161 114 R HN 0.292 nan 8.270 nan 0.000 0.529 115 c N -1.427 116.784 118.600 -0.649 0.000 3.296 115 c HA 0.253 4.823 4.570 -0.000 0.000 0.561 115 c C 0.618 174.253 174.090 -0.759 0.000 1.292 115 c CA -0.746 55.228 56.329 -0.591 0.000 2.601 115 c CB 0.030 42.194 42.510 -0.578 0.000 3.617 115 c HN 0.261 nan 8.230 nan 0.000 0.502 116 K N 1.784 121.384 120.400 -1.335 0.000 2.440 116 K HA 0.292 4.612 4.320 -0.000 0.000 0.275 116 K C 0.916 177.212 176.600 -0.507 0.000 1.082 116 K CA 1.392 56.935 56.287 -1.241 0.000 1.135 116 K CB -0.433 31.252 32.500 -1.358 0.000 0.864 116 K HN 0.777 nan 8.250 nan 0.000 0.479 117 G N 2.888 111.525 108.800 -0.272 0.000 2.212 117 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.255 117 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.255 117 G C -0.041 174.801 174.900 -0.097 0.000 1.062 117 G CA 0.438 45.461 45.100 -0.130 0.000 0.815 117 G HN 0.868 nan 8.290 nan 0.000 0.497 118 T N -3.734 110.777 114.554 -0.072 0.000 2.831 118 T HA 0.594 4.944 4.350 -0.000 0.000 0.287 118 T C -0.140 174.585 174.700 0.042 0.000 1.070 118 T CA 0.102 62.192 62.100 -0.017 0.000 1.010 118 T CB 2.072 70.934 68.868 -0.009 0.000 1.264 118 T HN 0.062 nan 8.240 nan 0.000 0.532 119 D N 1.195 121.632 120.400 0.061 0.000 2.934 119 D HA 0.141 4.781 4.640 -0.000 0.000 0.237 119 D C 1.843 178.232 176.300 0.149 0.000 1.158 119 D CA -0.058 53.988 54.000 0.076 0.000 0.971 119 D CB -0.716 40.107 40.800 0.038 0.000 1.123 119 D HN 0.556 nan 8.370 nan 0.000 0.467 120 V N -0.020 120.017 119.914 0.205 0.000 2.439 120 V HA -0.323 3.797 4.120 -0.000 0.000 0.253 120 V C 2.064 178.372 176.094 0.356 0.000 1.074 120 V CA 1.986 64.498 62.300 0.354 0.000 1.076 120 V CB -0.985 30.989 31.823 0.251 0.000 0.664 120 V HN 0.461 nan 8.190 nan 0.000 0.461 121 Q N 0.712 120.637 119.800 0.209 0.000 2.291 121 Q HA -0.143 4.197 4.340 -0.000 0.000 0.206 121 Q C 2.208 178.292 176.000 0.141 0.000 0.976 121 Q CA 1.559 57.464 55.803 0.169 0.000 0.875 121 Q CB -0.368 28.435 28.738 0.109 0.000 0.927 121 Q HN 0.798 nan 8.270 nan 0.000 0.450 122 A N -0.197 122.677 122.820 0.090 0.000 2.024 122 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 122 A C 1.319 178.840 177.584 -0.104 0.000 1.164 122 A CA 1.049 53.056 52.037 -0.049 0.000 0.643 122 A CB -0.960 17.949 19.000 -0.152 0.000 0.806 122 A HN 0.647 nan 8.150 nan 0.000 0.451 123 W N 0.174 121.520 121.300 0.076 0.000 2.425 123 W HA -0.004 4.656 4.660 0.000 0.000 0.277 123 W C 1.864 178.419 176.519 0.059 0.000 1.231 123 W CA 1.173 58.570 57.345 0.086 0.000 1.248 123 W CB -0.147 29.386 29.460 0.121 0.000 1.117 123 W HN 0.518 nan 8.180 nan 0.000 0.568 124 I N -2.161 118.549 120.570 0.234 0.000 4.018 124 I HA 0.342 4.512 4.170 -0.000 0.000 0.337 124 I C 1.015 177.181 176.117 0.081 0.000 1.327 124 I CA -0.498 60.890 61.300 0.146 0.000 1.100 124 I CB -0.274 37.810 38.000 0.141 0.000 1.025 124 I HN -0.353 nan 8.210 nan 0.000 0.396 125 R N 1.987 122.522 120.500 0.058 0.000 2.489 125 R HA 0.404 4.744 4.340 -0.000 0.000 0.287 125 R C 1.186 177.491 176.300 0.008 0.000 1.053 125 R CA 1.534 57.648 56.100 0.024 0.000 1.036 125 R CB 0.520 30.820 30.300 0.001 0.000 0.966 125 R HN 0.532 nan 8.270 nan 0.000 0.432 126 G N 2.385 111.190 108.800 0.009 0.000 2.279 126 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.223 126 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.223 126 G C -0.051 174.855 174.900 0.009 0.000 1.015 126 G CA -0.049 45.053 45.100 0.002 0.000 0.621 126 G HN 0.695 nan 8.290 nan 0.000 0.506 127 c N 2.835 121.446 118.600 0.019 0.000 2.593 127 c HA 0.630 5.200 4.570 -0.000 0.000 0.409 127 c C 0.774 174.876 174.090 0.020 0.000 1.304 127 c CA -0.753 55.587 56.329 0.020 0.000 2.007 127 c CB 0.634 43.161 42.510 0.028 0.000 2.614 127 c HN 0.409 nan 8.230 nan 0.000 0.585 128 R N 3.929 124.438 120.500 0.016 0.000 2.891 128 R HA 0.454 4.794 4.340 -0.000 0.000 0.248 128 R C -0.227 176.083 176.300 0.017 0.000 1.439 128 R CA 0.056 56.164 56.100 0.015 0.000 1.288 128 R CB -0.781 29.526 30.300 0.011 0.000 1.212 128 R HN 0.861 nan 8.270 nan 0.000 0.605 129 L N 0.000 121.236 121.223 0.022 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.854 54.840 0.023 0.000 0.813 129 L CB 0.000 42.075 42.059 0.027 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502