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 1uco_1_B 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 0.000 176.621 176.600 0.035 0.000 0.988 1 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 1 K CB 0.000 32.416 32.500 -0.140 0.000 1.064 2 V N 4.444 124.359 119.914 0.002 0.000 2.357 2 V HA 0.458 4.577 4.120 -0.000 0.000 0.284 2 V C -0.383 175.735 176.094 0.040 0.000 1.018 2 V CA -0.631 61.730 62.300 0.101 0.000 0.841 2 V CB 0.574 32.455 31.823 0.098 0.000 0.991 2 V HN 0.554 nan 8.190 nan 0.000 0.437 3 F N 2.347 122.309 119.950 0.020 0.000 2.380 3 F HA 0.630 5.157 4.527 -0.001 0.000 0.325 3 F C 1.252 176.954 175.800 -0.163 0.000 1.136 3 F CA 0.316 58.257 58.000 -0.097 0.000 1.171 3 F CB 0.939 39.821 39.000 -0.197 0.000 1.230 3 F HN 0.557 nan 8.300 nan 0.000 0.554 4 G N 1.141 109.949 108.800 0.013 0.000 2.476 4 G HA2 0.257 4.216 3.960 -0.000 0.000 0.286 4 G HA3 0.257 4.216 3.960 -0.000 0.000 0.286 4 G C 0.672 175.408 174.900 -0.273 0.000 1.177 4 G CA -0.591 44.475 45.100 -0.056 0.000 0.870 4 G HN 0.761 nan 8.290 nan 0.000 0.528 5 R N -0.007 120.336 120.500 -0.263 0.000 2.073 5 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 5 R C 2.225 178.414 176.300 -0.185 0.000 1.134 5 R CA 2.016 57.904 56.100 -0.354 0.000 0.952 5 R CB -0.558 29.800 30.300 0.096 0.000 0.850 5 R HN 0.522 nan 8.270 nan 0.000 0.433 6 c N 0.674 119.239 118.600 -0.059 0.000 2.446 6 c HA 0.014 4.583 4.570 -0.000 0.000 0.279 6 c C 2.490 176.571 174.090 -0.014 0.000 1.366 6 c CA 0.490 56.810 56.329 -0.015 0.000 1.763 6 c CB -0.609 41.907 42.510 0.011 0.000 1.929 6 c HN 0.646 nan 8.230 nan 0.000 0.509 7 E N 0.725 120.921 120.200 -0.006 0.000 2.047 7 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 7 E C 2.198 178.866 176.600 0.113 0.000 0.987 7 E CA 0.882 57.330 56.400 0.080 0.000 0.799 7 E CB -0.253 29.514 29.700 0.112 0.000 0.752 7 E HN 0.580 nan 8.360 nan 0.000 0.449 8 L N 0.596 121.809 121.223 -0.017 0.000 2.046 8 L HA -0.184 4.155 4.340 -0.000 0.000 0.208 8 L C 2.581 179.318 176.870 -0.222 0.000 1.077 8 L CA 1.534 56.162 54.840 -0.353 0.000 0.747 8 L CB -0.649 41.025 42.059 -0.640 0.000 0.896 8 L HN 0.254 nan 8.230 nan 0.000 0.432 9 A N -0.076 122.668 122.820 -0.126 0.000 1.873 9 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 9 A C 2.446 180.017 177.584 -0.023 0.000 1.193 9 A CA 2.177 54.189 52.037 -0.043 0.000 0.629 9 A CB -0.902 18.103 19.000 0.009 0.000 0.826 9 A HN 0.567 nan 8.150 nan 0.000 0.447 10 A N -0.414 122.402 122.820 -0.005 0.000 1.877 10 A HA 0.163 4.483 4.320 -0.000 0.000 0.216 10 A C 2.545 180.141 177.584 0.020 0.000 1.186 10 A CA 2.273 54.318 52.037 0.013 0.000 0.620 10 A CB -1.110 17.906 19.000 0.026 0.000 0.822 10 A HN 1.152 nan 8.150 nan 0.000 0.443 11 A N -0.656 122.184 122.820 0.033 0.000 1.902 11 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 11 A C 2.270 179.904 177.584 0.084 0.000 1.181 11 A CA 1.895 53.984 52.037 0.087 0.000 0.623 11 A CB -0.534 18.513 19.000 0.079 0.000 0.818 11 A HN 0.532 nan 8.150 nan 0.000 0.443 12 M N -1.111 118.449 119.600 -0.066 0.000 2.175 12 M HA -0.111 4.368 4.480 -0.000 0.000 0.264 12 M C 2.254 178.509 176.300 -0.075 0.000 1.063 12 M CA 1.583 56.809 55.300 -0.125 0.000 1.119 12 M CB -0.205 32.280 32.600 -0.192 0.000 1.377 12 M HN 0.389 nan 8.290 nan 0.000 0.415 13 K N 0.324 120.703 120.400 -0.036 0.000 2.057 13 K HA -0.131 4.188 4.320 -0.000 0.000 0.207 13 K C 2.041 178.620 176.600 -0.035 0.000 1.049 13 K CA 1.288 57.560 56.287 -0.025 0.000 0.931 13 K CB 0.033 32.532 32.500 -0.001 0.000 0.714 13 K HN 0.275 nan 8.250 nan 0.000 0.440 14 R N -0.564 119.916 120.500 -0.034 0.000 2.120 14 R HA -0.122 4.217 4.340 -0.000 0.000 0.234 14 R C 1.483 177.657 176.300 -0.209 0.000 1.123 14 R CA 1.352 57.388 56.100 -0.107 0.000 0.975 14 R CB -0.250 29.976 30.300 -0.123 0.000 0.866 14 R HN 0.372 nan 8.270 nan 0.000 0.446 15 H N -1.068 117.929 119.070 -0.122 0.000 2.533 15 H HA 0.166 4.722 4.556 -0.001 0.000 0.271 15 H C 0.808 176.015 175.328 -0.202 0.000 1.000 15 H CA 0.553 56.505 56.048 -0.160 0.000 1.149 15 H CB 0.516 30.160 29.762 -0.196 0.000 1.375 15 H HN 0.408 nan 8.280 nan 0.000 0.582 16 G N 0.859 109.605 108.800 -0.090 0.000 2.246 16 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.273 16 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.273 16 G C 0.781 175.593 174.900 -0.147 0.000 1.055 16 G CA 0.369 45.414 45.100 -0.091 0.000 0.851 16 G HN 0.334 nan 8.290 nan 0.000 0.500 17 L N 0.282 121.357 121.223 -0.247 0.000 2.375 17 L HA 0.303 4.642 4.340 -0.000 0.000 0.215 17 L C 1.356 178.147 176.870 -0.130 0.000 1.108 17 L CA 0.704 55.271 54.840 -0.454 0.000 0.830 17 L CB -0.037 41.513 42.059 -0.849 0.000 0.959 17 L HN 0.364 nan 8.230 nan 0.000 0.457 18 D N 0.378 120.776 120.400 -0.003 0.000 2.389 18 D HA -0.032 4.607 4.640 -0.000 0.000 0.263 18 D C 0.454 176.860 176.300 0.176 0.000 1.255 18 D CA 0.542 54.619 54.000 0.128 0.000 0.914 18 D CB -0.153 40.697 40.800 0.085 0.000 1.116 18 D HN 0.236 nan 8.370 nan 0.000 0.502 19 N N 1.869 120.729 118.700 0.267 0.000 2.818 19 N HA -0.289 4.450 4.740 -0.000 0.000 0.250 19 N C -1.053 174.601 175.510 0.240 0.000 1.108 19 N CA 0.279 53.466 53.050 0.228 0.000 0.745 19 N CB -1.657 36.903 38.487 0.122 0.000 1.104 19 N HN 0.468 nan 8.380 nan 0.000 0.557 20 Y N 1.729 122.169 120.300 0.232 0.000 2.569 20 Y HA 0.147 4.696 4.550 -0.000 0.000 0.332 20 Y C 1.087 177.166 175.900 0.299 0.000 1.120 20 Y CA 0.385 58.593 58.100 0.180 0.000 1.416 20 Y CB 0.282 38.763 38.460 0.035 0.000 1.210 20 Y HN 0.134 nan 8.280 nan 0.000 0.528 21 R N 3.866 124.138 120.500 -0.381 0.000 3.641 21 R HA -0.233 4.106 4.340 -0.000 0.000 0.286 21 R C 1.008 177.275 176.300 -0.056 0.000 1.153 21 R CA 0.823 56.816 56.100 -0.177 0.000 0.775 21 R CB -2.112 28.176 30.300 -0.020 0.000 1.215 21 R HN 1.323 nan 8.270 nan 0.000 0.474 22 G N -1.311 107.450 108.800 -0.064 0.000 2.162 22 G HA2 -0.366 3.593 3.960 -0.000 0.000 0.260 22 G HA3 -0.366 3.593 3.960 -0.000 0.000 0.260 22 G C -0.240 174.545 174.900 -0.191 0.000 0.976 22 G CA 0.494 45.509 45.100 -0.142 0.000 0.655 22 G HN 0.395 nan 8.290 nan 0.000 0.533 23 Y N 2.470 122.840 120.300 0.117 0.000 2.454 23 Y HA 0.508 5.057 4.550 -0.000 0.000 0.345 23 Y C 1.291 177.333 175.900 0.237 0.000 0.970 23 Y CA -0.381 57.780 58.100 0.102 0.000 1.204 23 Y CB 0.863 39.305 38.460 -0.031 0.000 1.122 23 Y HN 0.390 nan 8.280 nan 0.000 0.514 24 S N 2.387 118.250 115.700 0.271 0.000 2.576 24 S HA -0.030 4.440 4.470 -0.000 0.000 0.272 24 S C 1.248 176.053 174.600 0.343 0.000 1.352 24 S CA -0.747 57.607 58.200 0.257 0.000 1.021 24 S CB 0.753 64.059 63.200 0.176 0.000 0.887 24 S HN 0.737 nan 8.310 nan 0.000 0.542 25 L N 3.089 124.505 121.223 0.320 0.000 2.089 25 L HA 0.019 4.359 4.340 -0.000 0.000 0.213 25 L C 2.471 179.516 176.870 0.292 0.000 1.079 25 L CA 2.480 57.519 54.840 0.332 0.000 0.758 25 L CB -1.621 40.555 42.059 0.194 0.000 0.891 25 L HN 1.029 nan 8.230 nan 0.000 0.433 26 G N -0.871 108.080 108.800 0.251 0.000 2.469 26 G HA2 -0.349 3.610 3.960 -0.000 0.000 0.220 26 G HA3 -0.349 3.610 3.960 -0.000 0.000 0.220 26 G C 1.515 176.542 174.900 0.212 0.000 1.136 26 G CA 0.915 46.182 45.100 0.279 0.000 0.759 26 G HN 0.482 nan 8.290 nan 0.000 0.562 27 N N 0.397 119.194 118.700 0.161 0.000 2.069 27 N HA -0.132 4.607 4.740 -0.000 0.000 0.191 27 N C 1.995 177.401 175.510 -0.174 0.000 1.031 27 N CA 1.448 54.524 53.050 0.045 0.000 0.852 27 N CB -0.388 38.023 38.487 -0.128 0.000 1.018 27 N HN 0.622 nan 8.380 nan 0.000 0.423 28 W N 1.113 122.364 121.300 -0.082 0.000 2.388 28 W HA -0.017 4.643 4.660 -0.001 0.000 0.294 28 W C 2.345 178.746 176.519 -0.198 0.000 1.212 28 W CA 0.046 57.251 57.345 -0.235 0.000 1.271 28 W CB -0.711 28.616 29.460 -0.223 0.000 1.126 28 W HN -0.180 nan 8.180 nan 0.000 0.535 29 V N -0.442 119.529 119.914 0.096 0.000 2.358 29 V HA -0.329 3.791 4.120 -0.000 0.000 0.246 29 V C 2.205 178.192 176.094 -0.179 0.000 1.047 29 V CA 1.709 64.046 62.300 0.062 0.000 1.035 29 V CB -1.254 30.666 31.823 0.161 0.000 0.658 29 V HN 0.414 nan 8.190 nan 0.000 0.452 30 c N 0.424 118.770 118.600 -0.423 0.000 2.432 30 c HA -0.130 4.440 4.570 -0.000 0.000 0.277 30 c C 3.126 176.990 174.090 -0.377 0.000 1.249 30 c CA 0.974 56.798 56.329 -0.841 0.000 1.725 30 c CB -1.217 40.950 42.510 -0.573 0.000 2.028 30 c HN 0.589 nan 8.230 nan 0.000 0.477 31 A N 0.456 123.185 122.820 -0.152 0.000 1.865 31 A HA 0.002 4.322 4.320 -0.000 0.000 0.217 31 A C 2.487 179.959 177.584 -0.187 0.000 1.191 31 A CA 2.601 54.569 52.037 -0.116 0.000 0.623 31 A CB -1.324 17.445 19.000 -0.385 0.000 0.826 31 A HN 0.898 nan 8.150 nan 0.000 0.444 32 A N -0.263 122.431 122.820 -0.211 0.000 1.933 32 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 32 A C 2.056 179.434 177.584 -0.343 0.000 1.175 32 A CA 2.439 54.385 52.037 -0.152 0.000 0.628 32 A CB -0.416 18.596 19.000 0.020 0.000 0.814 32 A HN 0.522 nan 8.150 nan 0.000 0.444 33 K N -0.663 119.315 120.400 -0.704 0.000 2.026 33 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 33 K C 1.206 177.216 176.600 -0.984 0.000 1.048 33 K CA 1.891 57.357 56.287 -1.368 0.000 0.929 33 K CB -0.582 30.871 32.500 -1.744 0.000 0.713 33 K HN 0.357 nan 8.250 nan 0.000 0.439 34 F N 0.924 120.645 119.950 -0.381 0.000 2.664 34 F HA 0.185 4.711 4.527 -0.001 0.000 0.296 34 F C 2.015 177.743 175.800 -0.120 0.000 1.125 34 F CA 0.346 58.219 58.000 -0.211 0.000 1.444 34 F CB 0.118 39.014 39.000 -0.172 0.000 1.114 34 F HN 0.058 nan 8.300 nan 0.000 0.576 35 E N -0.176 120.033 120.200 0.015 0.000 2.051 35 E HA -0.062 4.288 4.350 -0.000 0.000 0.189 35 E C 1.840 178.451 176.600 0.018 0.000 0.979 35 E CA 1.639 58.074 56.400 0.057 0.000 0.803 35 E CB -0.255 29.496 29.700 0.086 0.000 0.761 35 E HN 0.364 nan 8.360 nan 0.000 0.451 36 S N -0.705 114.966 115.700 -0.049 0.000 2.893 36 S HA 0.119 4.589 4.470 -0.000 0.000 0.258 36 S C 0.324 174.878 174.600 -0.077 0.000 1.034 36 S CA -0.022 58.159 58.200 -0.032 0.000 1.167 36 S CB 0.179 63.391 63.200 0.019 0.000 1.137 36 S HN 0.048 nan 8.310 nan 0.000 0.650 37 N N 1.316 119.878 118.700 -0.230 0.000 2.735 37 N HA -0.216 4.523 4.740 -0.000 0.000 0.248 37 N C -0.521 174.890 175.510 -0.164 0.000 1.083 37 N CA 0.872 53.727 53.050 -0.324 0.000 0.703 37 N CB -2.359 36.038 38.487 -0.149 0.000 1.005 37 N HN 0.595 nan 8.380 nan 0.000 0.550 38 F N -3.385 116.538 119.950 -0.046 0.000 3.057 38 F HA -0.274 4.253 4.527 -0.001 0.000 0.287 38 F C 0.783 176.644 175.800 0.102 0.000 0.834 38 F CA 0.726 58.733 58.000 0.012 0.000 1.147 38 F CB -2.043 36.988 39.000 0.052 0.000 1.245 38 F HN 0.388 nan 8.300 nan 0.000 0.509 39 N N 0.613 119.442 118.700 0.215 0.000 2.437 39 N HA 0.303 5.042 4.740 -0.000 0.000 0.259 39 N C 1.146 176.752 175.510 0.160 0.000 0.983 39 N CA 0.462 53.616 53.050 0.173 0.000 0.937 39 N CB 1.242 39.792 38.487 0.105 0.000 1.122 39 N HN 0.179 nan 8.380 nan 0.000 0.499 40 T N 0.550 115.216 114.554 0.187 0.000 3.007 40 T HA -0.102 4.248 4.350 -0.000 0.000 0.270 40 T C 0.902 175.676 174.700 0.123 0.000 1.107 40 T CA 1.144 63.342 62.100 0.162 0.000 1.118 40 T CB -0.039 68.947 68.868 0.196 0.000 0.889 40 T HN 0.548 nan 8.240 nan 0.000 0.506 41 Q N 0.729 120.592 119.800 0.104 0.000 2.319 41 Q HA 0.439 4.779 4.340 -0.000 0.000 0.202 41 Q C 0.804 176.849 176.000 0.075 0.000 0.896 41 Q CA -0.098 55.758 55.803 0.090 0.000 0.942 41 Q CB 0.259 29.038 28.738 0.069 0.000 1.083 41 Q HN 0.703 nan 8.270 nan 0.000 0.510 42 A N 1.432 124.294 122.820 0.070 0.000 2.546 42 A HA 0.244 4.564 4.320 -0.000 0.000 0.243 42 A C 0.006 177.600 177.584 0.017 0.000 1.063 42 A CA 0.662 52.724 52.037 0.041 0.000 0.757 42 A CB 0.341 19.367 19.000 0.043 0.000 0.991 42 A HN 0.044 nan 8.150 nan 0.000 0.503 43 T N 2.492 117.024 114.554 -0.036 0.000 2.916 43 T HA 0.492 4.841 4.350 -0.000 0.000 0.298 43 T C -0.826 173.794 174.700 -0.133 0.000 1.031 43 T CA -0.467 61.545 62.100 -0.145 0.000 0.993 43 T CB 1.123 69.879 68.868 -0.187 0.000 1.045 43 T HN 0.707 nan 8.240 nan 0.000 0.454 44 N N 1.410 120.003 118.700 -0.177 0.000 2.504 44 N HA 0.315 5.055 4.740 -0.000 0.000 0.280 44 N C -0.845 174.595 175.510 -0.117 0.000 1.052 44 N CA -0.706 52.280 53.050 -0.107 0.000 0.887 44 N CB 1.182 39.639 38.487 -0.050 0.000 1.323 44 N HN 0.215 nan 8.380 nan 0.000 0.509 45 R N 2.640 123.088 120.500 -0.087 0.000 2.265 45 R HA 0.299 4.639 4.340 -0.000 0.000 0.314 45 R C -0.834 175.446 176.300 -0.033 0.000 1.053 45 R CA -0.188 55.873 56.100 -0.064 0.000 0.931 45 R CB 0.123 30.392 30.300 -0.051 0.000 1.024 45 R HN 0.631 nan 8.270 nan 0.000 0.457 46 N N 1.099 119.787 118.700 -0.021 0.000 2.489 46 N HA 0.036 4.776 4.740 -0.000 0.000 0.284 46 N C 1.154 176.661 175.510 -0.006 0.000 1.158 46 N CA -0.023 53.024 53.050 -0.006 0.000 0.965 46 N CB 1.566 40.057 38.487 0.006 0.000 1.195 46 N HN 0.569 nan 8.380 nan 0.000 0.506 47 T N -2.333 112.220 114.554 -0.002 0.000 2.803 47 T HA -0.208 4.142 4.350 -0.000 0.000 0.269 47 T C 0.834 175.530 174.700 -0.006 0.000 1.052 47 T CA 1.320 63.418 62.100 -0.003 0.000 1.136 47 T CB -0.228 68.641 68.868 0.000 0.000 0.864 47 T HN 0.614 nan 8.240 nan 0.000 0.467 48 D N 0.736 121.132 120.400 -0.007 0.000 2.325 48 D HA 0.270 4.910 4.640 -0.000 0.000 0.234 48 D C 1.575 177.860 176.300 -0.026 0.000 1.122 48 D CA 0.466 54.457 54.000 -0.015 0.000 0.850 48 D CB -0.625 40.168 40.800 -0.012 0.000 0.921 48 D HN 0.633 nan 8.370 nan 0.000 0.513 49 G N 0.022 108.811 108.800 -0.020 0.000 2.241 49 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.244 49 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.244 49 G C 0.463 175.355 174.900 -0.012 0.000 0.998 49 G CA 0.398 45.485 45.100 -0.021 0.000 0.621 49 G HN 0.870 nan 8.290 nan 0.000 0.519 50 S N -0.398 115.296 115.700 -0.010 0.000 2.669 50 S HA 0.790 5.259 4.470 -0.000 0.000 0.270 50 S C -0.039 174.573 174.600 0.020 0.000 1.225 50 S CA 0.841 59.052 58.200 0.018 0.000 0.991 50 S CB 2.318 65.530 63.200 0.019 0.000 0.987 50 S HN 1.833 nan 8.310 nan 0.000 0.552 51 T N -0.287 114.292 114.554 0.042 0.000 2.923 51 T HA 0.425 4.774 4.350 -0.000 0.000 0.311 51 T C -2.195 172.450 174.700 -0.093 0.000 1.183 51 T CA -0.867 61.172 62.100 -0.101 0.000 1.020 51 T CB 1.557 70.285 68.868 -0.233 0.000 1.165 51 T HN 0.635 nan 8.240 nan 0.000 0.482 52 D N 2.624 122.923 120.400 -0.168 0.000 2.233 52 D HA 0.394 5.033 4.640 -0.000 0.000 0.240 52 D C -0.947 175.241 176.300 -0.187 0.000 1.074 52 D CA 0.096 54.078 54.000 -0.031 0.000 0.838 52 D CB 1.067 41.885 40.800 0.031 0.000 1.124 52 D HN 0.506 nan 8.370 nan 0.000 0.475 53 Y N 0.234 120.590 120.300 0.092 0.000 2.485 53 Y HA 0.489 5.039 4.550 -0.000 0.000 0.345 53 Y C 1.194 177.143 175.900 0.082 0.000 0.998 53 Y CA -0.385 57.763 58.100 0.080 0.000 1.059 53 Y CB 2.103 40.608 38.460 0.076 0.000 1.234 53 Y HN 0.653 nan 8.280 nan 0.000 0.461 54 G N 1.734 110.670 108.800 0.227 0.000 2.750 54 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.228 54 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.228 54 G C 0.693 175.664 174.900 0.119 0.000 1.367 54 G CA 0.042 45.237 45.100 0.158 0.000 0.871 54 G HN 0.873 nan 8.290 nan 0.000 0.560 55 I N -0.459 120.165 120.570 0.090 0.000 2.315 55 I HA -0.082 4.088 4.170 -0.000 0.000 0.251 55 I C 2.018 178.157 176.117 0.037 0.000 1.125 55 I CA 1.696 63.029 61.300 0.054 0.000 1.392 55 I CB -0.098 37.907 38.000 0.008 0.000 1.065 55 I HN 0.368 nan 8.210 nan 0.000 0.424 56 L N 0.437 121.704 121.223 0.073 0.000 2.910 56 L HA 0.185 4.525 4.340 -0.000 0.000 0.252 56 L C -0.027 177.045 176.870 0.336 0.000 1.195 56 L CA -0.223 54.693 54.840 0.126 0.000 1.003 56 L CB 0.198 42.287 42.059 0.049 0.000 1.328 56 L HN 0.171 nan 8.230 nan 0.000 0.540 57 Q N 1.340 121.275 119.800 0.225 0.000 2.426 57 Q HA -0.193 4.147 4.340 -0.000 0.000 0.359 57 Q C -0.153 175.986 176.000 0.232 0.000 1.381 57 Q CA 1.046 56.975 55.803 0.210 0.000 1.060 57 Q CB -1.476 27.368 28.738 0.177 0.000 1.253 57 Q HN 0.524 nan 8.270 nan 0.000 0.363 58 I N 1.153 121.872 120.570 0.248 0.000 2.416 58 I HA 0.068 4.238 4.170 -0.000 0.000 0.288 58 I C 1.289 177.599 176.117 0.322 0.000 1.051 58 I CA -0.095 61.334 61.300 0.215 0.000 1.375 58 I CB 0.584 38.687 38.000 0.173 0.000 1.407 58 I HN 0.197 nan 8.210 nan 0.000 0.516 59 N N 4.074 122.983 118.700 0.350 0.000 2.520 59 N HA -0.007 4.732 4.740 -0.000 0.000 0.273 59 N C 1.003 176.748 175.510 0.392 0.000 1.155 59 N CA -0.062 53.209 53.050 0.367 0.000 0.967 59 N CB 1.206 39.895 38.487 0.338 0.000 1.092 59 N HN 0.708 nan 8.380 nan 0.000 0.457 60 S N 3.111 118.987 115.700 0.294 0.000 2.522 60 S HA -0.079 4.391 4.470 -0.000 0.000 0.227 60 S C 1.709 176.311 174.600 0.004 0.000 0.986 60 S CA 0.075 58.386 58.200 0.184 0.000 0.929 60 S CB 0.090 63.427 63.200 0.228 0.000 0.769 60 S HN 0.595 nan 8.310 nan 0.000 0.529 61 R N 1.104 121.562 120.500 -0.069 0.000 2.073 61 R HA -0.004 4.335 4.340 -0.000 0.000 0.234 61 R C 0.997 176.913 176.300 -0.640 0.000 1.134 61 R CA 1.751 57.614 56.100 -0.395 0.000 0.952 61 R CB -0.846 29.164 30.300 -0.484 0.000 0.850 61 R HN 0.662 nan 8.270 nan 0.000 0.433 62 W N -3.131 117.962 121.300 -0.345 0.000 2.873 62 W HA 0.263 4.922 4.660 -0.000 0.000 0.282 62 W C 1.294 177.373 176.519 -0.734 0.000 1.118 62 W CA -0.655 56.279 57.345 -0.684 0.000 1.480 62 W CB -0.208 28.487 29.460 -1.276 0.000 0.954 62 W HN 0.006 nan 8.180 nan 0.000 0.591 63 W N 0.109 121.535 121.300 0.210 0.000 2.907 63 W HA 0.259 4.919 4.660 -0.000 0.000 0.271 63 W C 0.874 177.429 176.519 0.061 0.000 1.253 63 W CA 0.024 57.444 57.345 0.124 0.000 1.501 63 W CB -0.142 29.382 29.460 0.107 0.000 1.047 63 W HN -0.285 nan 8.180 nan 0.000 0.610 64 c N -0.657 118.060 118.600 0.196 0.000 3.171 64 c HA 0.625 5.194 4.570 -0.000 0.000 0.308 64 c C -0.664 173.424 174.090 -0.002 0.000 1.334 64 c CA -1.306 55.065 56.329 0.070 0.000 1.473 64 c CB 1.141 43.664 42.510 0.021 0.000 1.866 64 c HN 0.132 nan 8.230 nan 0.000 0.465 65 N N 1.036 119.713 118.700 -0.039 0.000 2.437 65 N HA 0.401 5.141 4.740 -0.000 0.000 0.259 65 N C 0.045 175.507 175.510 -0.080 0.000 0.983 65 N CA -0.141 52.879 53.050 -0.050 0.000 0.937 65 N CB 1.091 39.556 38.487 -0.037 0.000 1.122 65 N HN 0.864 nan 8.380 nan 0.000 0.499 66 D N 2.117 122.483 120.400 -0.056 0.000 2.433 66 D HA 0.197 4.837 4.640 -0.000 0.000 0.211 66 D C 1.210 177.508 176.300 -0.003 0.000 1.114 66 D CA 0.368 54.345 54.000 -0.038 0.000 0.837 66 D CB -0.274 40.560 40.800 0.055 0.000 0.984 66 D HN 0.668 nan 8.370 nan 0.000 0.505 67 G N 2.082 110.872 108.800 -0.016 0.000 2.284 67 G HA2 -0.406 3.553 3.960 -0.000 0.000 0.261 67 G HA3 -0.406 3.553 3.960 -0.000 0.000 0.261 67 G C 1.039 175.933 174.900 -0.010 0.000 0.997 67 G CA 0.505 45.596 45.100 -0.014 0.000 0.621 67 G HN 0.627 nan 8.290 nan 0.000 0.534 68 R N 0.045 120.547 120.500 0.003 0.000 2.613 68 R HA 0.415 4.755 4.340 -0.000 0.000 0.361 68 R C -0.471 175.824 176.300 -0.008 0.000 1.072 68 R CA 0.257 56.358 56.100 0.001 0.000 1.089 68 R CB 0.143 30.453 30.300 0.016 0.000 1.343 68 R HN 0.222 nan 8.270 nan 0.000 0.571 69 T N 3.304 117.844 114.554 -0.023 0.000 2.771 69 T HA 0.355 4.704 4.350 -0.000 0.000 0.281 69 T C -2.618 172.025 174.700 -0.095 0.000 0.982 69 T CA -1.741 60.329 62.100 -0.049 0.000 0.978 69 T CB 1.869 70.709 68.868 -0.047 0.000 0.930 69 T HN 0.042 nan 8.240 nan 0.000 0.447 70 P HA 0.117 nan 4.420 nan 0.000 0.261 70 P C 1.027 178.208 177.300 -0.198 0.000 1.173 70 P CA 0.483 63.507 63.100 -0.126 0.000 0.760 70 P CB 0.055 31.688 31.700 -0.112 0.000 0.783 71 G N 2.511 111.202 108.800 -0.181 0.000 2.416 71 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.301 71 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.301 71 G C 0.500 175.213 174.900 -0.312 0.000 0.985 71 G CA 0.417 45.380 45.100 -0.229 0.000 0.934 71 G HN 0.709 nan 8.290 nan 0.000 0.513 72 S N 0.012 115.569 115.700 -0.238 0.000 2.509 72 S HA 0.355 4.824 4.470 -0.000 0.000 0.287 72 S C 1.301 175.785 174.600 -0.193 0.000 1.248 72 S CA -0.271 57.785 58.200 -0.240 0.000 1.089 72 S CB 0.266 63.380 63.200 -0.143 0.000 0.900 72 S HN 0.483 nan 8.310 nan 0.000 0.496 73 R N 2.947 123.308 120.500 -0.232 0.000 2.541 73 R HA 0.352 4.692 4.340 -0.000 0.000 0.254 73 R C -0.085 176.169 176.300 -0.076 0.000 1.130 73 R CA -0.646 55.389 56.100 -0.109 0.000 1.152 73 R CB 0.207 30.497 30.300 -0.015 0.000 1.222 73 R HN 0.677 nan 8.270 nan 0.000 0.579 74 N N 0.707 119.393 118.700 -0.024 0.000 2.700 74 N HA 0.093 4.833 4.740 -0.000 0.000 0.242 74 N C 0.278 175.819 175.510 0.053 0.000 1.541 74 N CA -0.036 53.022 53.050 0.013 0.000 0.764 74 N CB 0.098 38.585 38.487 -0.000 0.000 1.319 74 N HN 0.538 nan 8.380 nan 0.000 0.518 75 L N -0.609 120.649 121.223 0.058 0.000 2.265 75 L HA -0.081 4.259 4.340 -0.000 0.000 0.215 75 L C 1.217 178.216 176.870 0.215 0.000 1.117 75 L CA 0.924 55.831 54.840 0.112 0.000 0.782 75 L CB -0.252 41.803 42.059 -0.006 0.000 0.914 75 L HN 0.492 nan 8.230 nan 0.000 0.441 76 c N -0.643 118.106 118.600 0.249 0.000 2.696 76 c HA 0.125 4.694 4.570 -0.000 0.000 0.264 76 c C 1.275 175.429 174.090 0.108 0.000 1.288 76 c CA -0.444 56.003 56.329 0.197 0.000 1.717 76 c CB -1.444 41.199 42.510 0.222 0.000 1.893 76 c HN 0.749 nan 8.230 nan 0.000 0.577 77 N N 0.582 119.335 118.700 0.087 0.000 2.671 77 N HA -0.211 4.529 4.740 -0.000 0.000 0.261 77 N C -1.000 174.530 175.510 0.034 0.000 1.053 77 N CA 0.560 53.640 53.050 0.049 0.000 0.732 77 N CB -1.276 37.236 38.487 0.042 0.000 0.887 77 N HN 0.630 nan 8.380 nan 0.000 0.546 78 I N 0.455 121.043 120.570 0.029 0.000 2.842 78 I HA 0.456 4.626 4.170 -0.000 0.000 0.297 78 I C -2.314 173.791 176.117 -0.021 0.000 1.380 78 I CA -1.941 59.363 61.300 0.007 0.000 1.018 78 I CB 2.255 40.267 38.000 0.020 0.000 1.311 78 I HN -0.033 nan 8.210 nan 0.000 0.439 79 P HA 0.081 nan 4.420 nan 0.000 0.271 79 P C 0.501 177.716 177.300 -0.142 0.000 1.216 79 P CA -0.029 63.025 63.100 -0.078 0.000 0.776 79 P CB 0.840 32.504 31.700 -0.060 0.000 0.881 80 c N 1.711 120.154 118.600 -0.261 0.000 2.419 80 c HA -0.121 4.449 4.570 -0.000 0.000 0.281 80 c C 2.947 176.751 174.090 -0.475 0.000 1.336 80 c CA 1.773 57.771 56.329 -0.551 0.000 1.770 80 c CB -1.823 40.027 42.510 -1.100 0.000 1.929 80 c HN 0.725 nan 8.230 nan 0.000 0.509 81 S N 1.688 117.229 115.700 -0.264 0.000 2.419 81 S HA -0.088 4.382 4.470 -0.000 0.000 0.233 81 S C 1.914 176.483 174.600 -0.051 0.000 1.016 81 S CA 1.282 59.420 58.200 -0.103 0.000 0.974 81 S CB -0.467 62.705 63.200 -0.048 0.000 0.786 81 S HN 0.626 nan 8.310 nan 0.000 0.492 82 A N 1.629 124.413 122.820 -0.059 0.000 2.070 82 A HA 0.218 4.537 4.320 -0.000 0.000 0.220 82 A C 2.142 179.721 177.584 -0.007 0.000 1.159 82 A CA 1.010 53.032 52.037 -0.024 0.000 0.656 82 A CB -0.696 18.289 19.000 -0.025 0.000 0.800 82 A HN 0.598 nan 8.150 nan 0.000 0.453 83 L N -1.368 119.848 121.223 -0.011 0.000 2.492 83 L HA 0.038 4.378 4.340 -0.000 0.000 0.223 83 L C 1.431 178.354 176.870 0.088 0.000 1.132 83 L CA 0.125 54.989 54.840 0.039 0.000 0.850 83 L CB -0.143 41.950 42.059 0.057 0.000 0.966 83 L HN 0.261 nan 8.230 nan 0.000 0.454 84 L N -0.943 120.330 121.223 0.083 0.000 2.607 84 L HA 0.170 4.510 4.340 -0.000 0.000 0.228 84 L C 1.298 178.215 176.870 0.080 0.000 1.123 84 L CA 0.509 55.415 54.840 0.110 0.000 0.890 84 L CB -0.071 42.068 42.059 0.134 0.000 1.103 84 L HN 0.031 nan 8.230 nan 0.000 0.468 85 S N -1.288 114.448 115.700 0.060 0.000 2.603 85 S HA 0.085 4.555 4.470 -0.000 0.000 0.268 85 S C 1.586 176.229 174.600 0.072 0.000 1.317 85 S CA 0.257 58.488 58.200 0.051 0.000 1.012 85 S CB 0.901 64.121 63.200 0.033 0.000 0.926 85 S HN 0.417 nan 8.310 nan 0.000 0.539 86 S N 1.289 117.024 115.700 0.059 0.000 2.489 86 S HA 0.003 4.473 4.470 -0.000 0.000 0.228 86 S C 0.333 175.001 174.600 0.113 0.000 0.995 86 S CA 0.226 58.467 58.200 0.068 0.000 0.934 86 S CB -0.418 62.778 63.200 -0.007 0.000 0.771 86 S HN 0.801 nan 8.310 nan 0.000 0.522 87 D N 2.201 122.648 120.400 0.079 0.000 2.325 87 D HA 0.179 4.819 4.640 -0.000 0.000 0.251 87 D C 0.879 177.197 176.300 0.031 0.000 1.196 87 D CA -0.695 53.348 54.000 0.071 0.000 0.866 87 D CB 0.551 41.380 40.800 0.048 0.000 1.101 87 D HN 0.435 nan 8.370 nan 0.000 0.476 88 I N 0.818 121.373 120.570 -0.026 0.000 3.735 88 I HA 0.054 4.224 4.170 -0.000 0.000 0.310 88 I C 1.069 176.995 176.117 -0.319 0.000 1.270 88 I CA -0.299 60.898 61.300 -0.173 0.000 1.207 88 I CB -0.183 37.649 38.000 -0.280 0.000 1.013 88 I HN 0.111 nan 8.210 nan 0.000 0.452 89 T N 1.802 116.200 114.554 -0.259 0.000 2.665 89 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 89 T C 2.179 176.800 174.700 -0.132 0.000 1.035 89 T CA 2.085 64.066 62.100 -0.200 0.000 1.151 89 T CB -0.318 68.572 68.868 0.038 0.000 0.862 89 T HN 0.642 nan 8.240 nan 0.000 0.438 90 A N 1.390 124.163 122.820 -0.078 0.000 1.883 90 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 90 A C 2.657 180.203 177.584 -0.064 0.000 1.186 90 A CA 2.128 54.136 52.037 -0.049 0.000 0.624 90 A CB -1.016 17.971 19.000 -0.023 0.000 0.822 90 A HN 0.448 nan 8.150 nan 0.000 0.444 91 S N -0.533 115.119 115.700 -0.080 0.000 2.356 91 S HA -0.139 4.331 4.470 -0.000 0.000 0.223 91 S C 1.910 176.426 174.600 -0.140 0.000 1.032 91 S CA 1.504 59.659 58.200 -0.074 0.000 1.005 91 S CB -0.518 62.641 63.200 -0.069 0.000 0.867 91 S HN 0.338 nan 8.310 nan 0.000 0.449 92 V N 3.025 122.794 119.914 -0.241 0.000 2.343 92 V HA -0.155 3.965 4.120 -0.000 0.000 0.247 92 V C 2.091 178.011 176.094 -0.290 0.000 1.051 92 V CA 1.509 63.607 62.300 -0.336 0.000 1.036 92 V CB -0.732 30.833 31.823 -0.429 0.000 0.654 92 V HN 0.437 nan 8.190 nan 0.000 0.451 93 N N -0.676 117.906 118.700 -0.196 0.000 2.188 93 N HA -0.156 4.583 4.740 -0.000 0.000 0.184 93 N C 1.863 177.310 175.510 -0.105 0.000 1.018 93 N CA 1.679 54.640 53.050 -0.149 0.000 0.858 93 N CB -0.744 37.696 38.487 -0.079 0.000 0.989 93 N HN 0.541 nan 8.380 nan 0.000 0.426 94 c N 1.204 119.763 118.600 -0.069 0.000 2.446 94 c HA 0.141 4.711 4.570 -0.000 0.000 0.277 94 c C 2.789 176.827 174.090 -0.086 0.000 1.275 94 c CA 1.002 57.313 56.329 -0.029 0.000 1.727 94 c CB -1.178 41.344 42.510 0.020 0.000 2.010 94 c HN 0.463 nan 8.230 nan 0.000 0.486 95 A N 0.054 122.840 122.820 -0.055 0.000 2.019 95 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 95 A C 2.161 179.767 177.584 0.037 0.000 1.164 95 A CA 1.714 53.807 52.037 0.094 0.000 0.644 95 A CB -0.543 18.503 19.000 0.076 0.000 0.805 95 A HN 0.774 nan 8.150 nan 0.000 0.449 96 K N -0.168 120.141 120.400 -0.152 0.000 2.148 96 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 96 K C 1.970 178.627 176.600 0.095 0.000 1.050 96 K CA 1.434 57.629 56.287 -0.153 0.000 0.942 96 K CB -0.088 32.127 32.500 -0.475 0.000 0.724 96 K HN 0.441 nan 8.250 nan 0.000 0.446 97 K N 0.635 121.044 120.400 0.016 0.000 2.031 97 K HA -0.028 4.291 4.320 -0.000 0.000 0.205 97 K C 2.114 178.688 176.600 -0.043 0.000 1.049 97 K CA 1.031 57.351 56.287 0.055 0.000 0.939 97 K CB -0.083 32.486 32.500 0.115 0.000 0.717 97 K HN 0.094 nan 8.250 nan 0.000 0.438 98 I N 0.774 121.150 120.570 -0.323 0.000 2.127 98 I HA -0.269 3.900 4.170 -0.000 0.000 0.241 98 I C 2.396 178.392 176.117 -0.203 0.000 1.075 98 I CA 1.089 62.018 61.300 -0.620 0.000 1.334 98 I CB -0.388 37.015 38.000 -0.994 0.000 1.040 98 I HN -0.029 nan 8.210 nan 0.000 0.405 99 V N 0.452 120.415 119.914 0.081 0.000 2.720 99 V HA -0.212 3.908 4.120 -0.000 0.000 0.256 99 V C 2.068 178.257 176.094 0.158 0.000 1.082 99 V CA 2.176 64.596 62.300 0.199 0.000 1.101 99 V CB -0.174 31.936 31.823 0.477 0.000 0.693 99 V HN 0.407 nan 8.190 nan 0.000 0.479 100 S N -0.986 114.806 115.700 0.154 0.000 2.575 100 S HA 0.029 4.499 4.470 -0.000 0.000 0.215 100 S C 1.170 175.821 174.600 0.085 0.000 0.966 100 S CA 0.441 58.718 58.200 0.129 0.000 0.911 100 S CB 0.051 63.343 63.200 0.153 0.000 0.780 100 S HN 0.667 nan 8.310 nan 0.000 0.514 101 D N 0.763 121.203 120.400 0.067 0.000 2.319 101 D HA 0.291 4.930 4.640 -0.000 0.000 0.230 101 D C 1.335 177.650 176.300 0.025 0.000 1.094 101 D CA 0.688 54.729 54.000 0.068 0.000 0.856 101 D CB -0.176 40.709 40.800 0.143 0.000 0.915 101 D HN 0.418 nan 8.370 nan 0.000 0.517 102 G N 0.711 109.524 108.800 0.021 0.000 2.797 102 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.195 102 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.195 102 G C 0.099 175.006 174.900 0.012 0.000 1.026 102 G CA -0.041 45.063 45.100 0.008 0.000 0.759 102 G HN 0.321 nan 8.290 nan 0.000 0.475 103 N N 0.736 119.438 118.700 0.004 0.000 2.636 103 N HA 0.455 5.195 4.740 -0.000 0.000 0.287 103 N C 1.177 176.695 175.510 0.013 0.000 1.817 103 N CA 1.086 54.150 53.050 0.023 0.000 0.842 103 N CB 0.176 38.676 38.487 0.022 0.000 1.353 103 N HN 1.459 nan 8.380 nan 0.000 0.500 104 G N 2.167 110.990 108.800 0.040 0.000 2.685 104 G HA2 -0.407 3.552 3.960 -0.000 0.000 0.357 104 G HA3 -0.407 3.552 3.960 -0.000 0.000 0.357 104 G C 0.910 175.671 174.900 -0.232 0.000 1.272 104 G CA 1.369 46.479 45.100 0.016 0.000 0.972 104 G HN 0.410 nan 8.290 nan 0.000 0.550 105 M N 1.584 120.785 119.600 -0.665 0.000 2.618 105 M HA 0.058 4.538 4.480 -0.000 0.000 0.240 105 M C 1.939 178.004 176.300 -0.391 0.000 1.123 105 M CA 0.328 55.100 55.300 -0.881 0.000 1.060 105 M CB -0.254 30.893 32.600 -2.422 0.000 1.535 105 M HN 0.405 nan 8.290 nan 0.000 0.507 106 N N 1.176 119.811 118.700 -0.108 0.000 2.519 106 N HA -0.084 4.656 4.740 -0.000 0.000 0.186 106 N C 1.550 177.091 175.510 0.052 0.000 1.062 106 N CA 1.009 54.164 53.050 0.175 0.000 0.910 106 N CB 0.010 38.598 38.487 0.169 0.000 0.958 106 N HN 0.355 nan 8.380 nan 0.000 0.445 107 A N 0.010 122.753 122.820 -0.129 0.000 2.067 107 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 107 A C 0.649 177.996 177.584 -0.394 0.000 1.158 107 A CA 0.348 52.181 52.037 -0.340 0.000 0.661 107 A CB -0.152 18.455 19.000 -0.655 0.000 0.801 107 A HN 0.268 nan 8.150 nan 0.000 0.452 108 W N 0.403 121.671 121.300 -0.053 0.000 2.311 108 W HA 0.364 5.024 4.660 -0.000 0.000 0.317 108 W C 0.667 177.247 176.519 0.101 0.000 1.065 108 W CA -0.850 56.499 57.345 0.007 0.000 1.364 108 W CB 0.963 30.394 29.460 -0.049 0.000 1.233 108 W HN -0.014 nan 8.180 nan 0.000 0.409 109 V N 3.948 123.989 119.914 0.211 0.000 2.287 109 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 109 V C 2.343 178.530 176.094 0.154 0.000 1.053 109 V CA 2.734 65.126 62.300 0.153 0.000 1.027 109 V CB -1.030 30.848 31.823 0.091 0.000 0.646 109 V HN 0.689 nan 8.190 nan 0.000 0.447 110 A N -1.136 121.789 122.820 0.176 0.000 1.978 110 A HA -0.294 4.025 4.320 -0.000 0.000 0.220 110 A C 1.940 179.587 177.584 0.105 0.000 1.170 110 A CA 2.039 54.148 52.037 0.120 0.000 0.636 110 A CB -0.883 18.220 19.000 0.171 0.000 0.810 110 A HN 0.770 nan 8.150 nan 0.000 0.448 111 W N 0.544 121.861 121.300 0.030 0.000 2.378 111 W HA -0.138 4.521 4.660 -0.000 0.000 0.313 111 W C 2.379 178.876 176.519 -0.037 0.000 1.197 111 W CA 1.865 59.192 57.345 -0.030 0.000 1.304 111 W CB -0.197 29.229 29.460 -0.058 0.000 1.148 111 W HN 0.189 nan 8.180 nan 0.000 0.494 112 R N 0.020 120.614 120.500 0.155 0.000 2.103 112 R HA -0.210 4.130 4.340 -0.000 0.000 0.242 112 R C 1.712 177.882 176.300 -0.216 0.000 1.142 112 R CA 2.083 58.158 56.100 -0.041 0.000 0.960 112 R CB -0.805 29.573 30.300 0.129 0.000 0.858 112 R HN 0.380 nan 8.270 nan 0.000 0.439 113 N N -0.683 117.921 118.700 -0.159 0.000 2.368 113 N HA -0.003 4.737 4.740 -0.000 0.000 0.176 113 N C 1.328 176.665 175.510 -0.288 0.000 1.021 113 N CA 0.525 53.462 53.050 -0.188 0.000 0.888 113 N CB 0.330 38.739 38.487 -0.130 0.000 0.995 113 N HN -0.011 nan 8.380 nan 0.000 0.437 114 R N -1.165 119.105 120.500 -0.384 0.000 2.487 114 R HA 0.344 4.684 4.340 -0.000 0.000 0.272 114 R C 0.543 176.600 176.300 -0.405 0.000 0.928 114 R CA 0.224 56.007 56.100 -0.527 0.000 1.077 114 R CB 0.123 29.777 30.300 -1.076 0.000 1.265 114 R HN 0.273 nan 8.270 nan 0.000 0.537 115 c N 0.394 118.719 118.600 -0.459 0.000 2.426 115 c HA 0.214 4.784 4.570 -0.000 0.000 0.436 115 c C 1.178 174.901 174.090 -0.611 0.000 1.380 115 c CA -0.434 55.625 56.329 -0.451 0.000 2.446 115 c CB 0.184 42.346 42.510 -0.579 0.000 2.794 115 c HN 0.256 nan 8.230 nan 0.000 0.559 116 K N 1.270 120.999 120.400 -1.118 0.000 2.530 116 K HA 0.275 4.594 4.320 -0.000 0.000 0.280 116 K C 1.115 177.476 176.600 -0.400 0.000 1.004 116 K CA 1.408 57.115 56.287 -0.967 0.000 1.071 116 K CB -0.237 31.624 32.500 -1.066 0.000 0.876 116 K HN 0.716 nan 8.250 nan 0.000 0.487 117 G N 2.386 111.058 108.800 -0.212 0.000 2.179 117 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.260 117 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.260 117 G C 0.300 175.163 174.900 -0.060 0.000 0.977 117 G CA 0.540 45.579 45.100 -0.101 0.000 0.641 117 G HN 0.701 nan 8.290 nan 0.000 0.533 118 T N -0.105 114.418 114.554 -0.053 0.000 2.881 118 T HA 0.464 4.814 4.350 -0.000 0.000 0.278 118 T C -0.001 174.732 174.700 0.055 0.000 0.982 118 T CA 0.320 62.424 62.100 0.007 0.000 0.989 118 T CB 1.334 70.216 68.868 0.024 0.000 1.058 118 T HN 0.196 nan 8.240 nan 0.000 0.529 119 D N 1.382 121.821 120.400 0.065 0.000 2.522 119 D HA 0.223 4.862 4.640 -0.000 0.000 0.218 119 D C 1.043 177.422 176.300 0.131 0.000 1.149 119 D CA -0.104 53.938 54.000 0.072 0.000 0.981 119 D CB -0.083 40.737 40.800 0.034 0.000 1.041 119 D HN 0.145 nan 8.370 nan 0.000 0.518 120 V N 2.838 122.871 119.914 0.198 0.000 2.867 120 V HA -0.206 3.914 4.120 -0.000 0.000 0.260 120 V C 2.156 178.444 176.094 0.324 0.000 1.099 120 V CA 1.551 64.064 62.300 0.354 0.000 1.122 120 V CB -0.349 31.641 31.823 0.278 0.000 0.708 120 V HN 0.555 nan 8.190 nan 0.000 0.490 121 Q N 0.200 120.112 119.800 0.188 0.000 2.364 121 Q HA -0.067 4.272 4.340 -0.000 0.000 0.207 121 Q C 2.008 178.071 176.000 0.104 0.000 0.970 121 Q CA 1.570 57.459 55.803 0.144 0.000 0.888 121 Q CB -0.324 28.470 28.738 0.094 0.000 0.951 121 Q HN 0.643 nan 8.270 nan 0.000 0.469 122 A N -0.615 122.228 122.820 0.038 0.000 2.019 122 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 122 A C 1.444 178.923 177.584 -0.176 0.000 1.164 122 A CA 1.045 53.010 52.037 -0.120 0.000 0.644 122 A CB -0.988 17.871 19.000 -0.236 0.000 0.805 122 A HN 0.680 nan 8.150 nan 0.000 0.449 123 W N -1.430 119.921 121.300 0.085 0.000 2.525 123 W HA 0.096 4.756 4.660 -0.000 0.000 0.259 123 W C 1.313 177.882 176.519 0.083 0.000 1.253 123 W CA 0.249 57.654 57.345 0.101 0.000 1.262 123 W CB -0.045 29.492 29.460 0.128 0.000 1.122 123 W HN 0.239 nan 8.180 nan 0.000 0.607 124 I N -0.446 120.265 120.570 0.235 0.000 4.018 124 I HA 0.098 4.267 4.170 -0.000 0.000 0.337 124 I C 1.177 177.344 176.117 0.082 0.000 1.327 124 I CA -0.283 61.108 61.300 0.152 0.000 1.100 124 I CB -0.229 37.865 38.000 0.156 0.000 1.025 124 I HN -0.298 nan 8.210 nan 0.000 0.396 125 R N 0.510 121.036 120.500 0.045 0.000 2.484 125 R HA 0.292 4.632 4.340 -0.000 0.000 0.293 125 R C 1.275 177.582 176.300 0.012 0.000 1.023 125 R CA 1.186 57.292 56.100 0.008 0.000 1.037 125 R CB 0.032 30.310 30.300 -0.037 0.000 0.951 125 R HN 0.407 nan 8.270 nan 0.000 0.418 126 G N 2.394 111.201 108.800 0.012 0.000 2.179 126 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.260 126 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.260 126 G C 0.878 175.789 174.900 0.019 0.000 0.977 126 G CA 0.265 45.371 45.100 0.011 0.000 0.641 126 G HN 0.696 nan 8.290 nan 0.000 0.533 127 c N 0.447 119.064 118.600 0.028 0.000 2.475 127 c HA 0.242 4.812 4.570 -0.000 0.000 0.279 127 c C 1.774 175.879 174.090 0.024 0.000 1.322 127 c CA 0.655 57.001 56.329 0.029 0.000 1.734 127 c CB -0.710 41.825 42.510 0.040 0.000 2.005 127 c HN 0.702 nan 8.230 nan 0.000 0.495 128 R N 0.489 121.004 120.500 0.026 0.000 3.158 128 R HA -0.191 4.149 4.340 -0.000 0.000 0.244 128 R C -0.554 175.758 176.300 0.021 0.000 0.900 128 R CA 0.246 56.359 56.100 0.022 0.000 0.618 128 R CB -2.183 28.127 30.300 0.016 0.000 1.061 128 R HN 0.583 nan 8.270 nan 0.000 0.471 129 L N 0.000 121.238 121.223 0.025 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 42.074 42.059 0.025 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502