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 1lyz_1_A 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 0.000 176.590 176.600 -0.017 0.000 0.988 1 K CA 0.000 56.241 56.287 -0.076 0.000 0.838 1 K CB 0.000 32.282 32.500 -0.363 0.000 1.064 2 V N 5.685 125.613 119.914 0.023 0.000 2.407 2 V HA 0.432 4.545 4.120 -0.012 0.000 0.278 2 V C 0.074 176.252 176.094 0.140 0.000 1.037 2 V CA -0.500 61.910 62.300 0.183 0.000 0.900 2 V CB 0.489 32.383 31.823 0.119 0.000 0.983 2 V HN 0.535 nan 8.190 nan 0.000 0.459 3 F N 2.386 122.372 119.950 0.060 0.000 2.435 3 F HA 0.567 5.096 4.527 0.003 0.000 0.316 3 F C 1.232 177.003 175.800 -0.050 0.000 1.220 3 F CA 0.301 58.265 58.000 -0.060 0.000 1.241 3 F CB 0.503 39.433 39.000 -0.118 0.000 1.234 3 F HN 0.553 nan 8.300 nan 0.000 0.569 4 G N 0.210 109.020 108.800 0.018 0.000 2.454 4 G HA2 0.417 4.370 3.960 -0.012 0.000 0.329 4 G HA3 0.417 4.370 3.960 -0.012 0.000 0.329 4 G C 0.157 174.759 174.900 -0.497 0.000 1.177 4 G CA -0.758 44.307 45.100 -0.059 0.000 0.951 4 G HN 0.667 nan 8.290 nan 0.000 0.485 5 R N 0.061 120.381 120.500 -0.300 0.000 2.126 5 R HA -0.127 4.206 4.340 -0.012 0.000 0.224 5 R C 2.602 178.722 176.300 -0.300 0.000 1.128 5 R CA 2.245 58.126 56.100 -0.365 0.000 0.895 5 R CB -0.910 29.469 30.300 0.131 0.000 0.817 5 R HN 0.550 nan 8.270 nan 0.000 0.435 6 c N 0.769 119.345 118.600 -0.040 0.000 2.365 6 c HA -0.215 4.348 4.570 -0.012 0.000 0.269 6 c C 2.634 176.689 174.090 -0.058 0.000 1.131 6 c CA 1.777 58.096 56.329 -0.017 0.000 1.827 6 c CB -1.028 41.486 42.510 0.006 0.000 2.131 6 c HN 0.715 nan 8.230 nan 0.000 0.450 7 E N -0.434 119.732 120.200 -0.057 0.000 2.371 7 E HA -0.127 4.216 4.350 -0.012 0.000 0.194 7 E C 1.982 178.597 176.600 0.025 0.000 1.012 7 E CA 0.334 56.748 56.400 0.024 0.000 0.860 7 E CB -0.186 29.566 29.700 0.087 0.000 0.811 7 E HN 0.547 nan 8.360 nan 0.000 0.502 8 L N 1.504 122.628 121.223 -0.165 0.000 1.978 8 L HA -0.223 4.110 4.340 -0.012 0.000 0.218 8 L C 2.342 178.983 176.870 -0.382 0.000 1.075 8 L CA 2.586 57.105 54.840 -0.534 0.000 0.767 8 L CB -0.942 40.608 42.059 -0.848 0.000 0.890 8 L HN 0.209 nan 8.230 nan 0.000 0.434 9 A N -0.713 121.985 122.820 -0.203 0.000 1.845 9 A HA -0.081 4.232 4.320 -0.012 0.000 0.215 9 A C 2.434 179.957 177.584 -0.101 0.000 1.195 9 A CA 2.126 54.089 52.037 -0.123 0.000 0.616 9 A CB -1.435 17.538 19.000 -0.046 0.000 0.832 9 A HN 0.612 nan 8.150 nan 0.000 0.443 10 A N -0.184 122.604 122.820 -0.052 0.000 1.940 10 A HA 0.112 4.425 4.320 -0.012 0.000 0.219 10 A C 2.472 180.045 177.584 -0.019 0.000 1.176 10 A CA 2.291 54.313 52.037 -0.025 0.000 0.631 10 A CB -1.185 17.817 19.000 0.003 0.000 0.814 10 A HN 1.253 nan 8.150 nan 0.000 0.446 11 A N -0.072 122.737 122.820 -0.019 0.000 1.873 11 A HA -0.331 3.982 4.320 -0.012 0.000 0.219 11 A C 2.269 179.876 177.584 0.038 0.000 1.269 11 A CA 2.511 54.556 52.037 0.012 0.000 0.671 11 A CB -0.778 18.195 19.000 -0.046 0.000 0.842 11 A HN 0.561 nan 8.150 nan 0.000 0.460 12 M N -1.460 118.074 119.600 -0.109 0.000 2.296 12 M HA -0.107 4.366 4.480 -0.012 0.000 0.265 12 M C 2.161 178.376 176.300 -0.140 0.000 1.064 12 M CA 1.566 56.764 55.300 -0.170 0.000 1.109 12 M CB -0.321 32.125 32.600 -0.256 0.000 1.396 12 M HN 0.508 nan 8.290 nan 0.000 0.430 13 K N 1.348 121.695 120.400 -0.088 0.000 1.990 13 K HA -0.284 4.029 4.320 -0.012 0.000 0.225 13 K C 1.855 178.419 176.600 -0.060 0.000 1.053 13 K CA 2.755 59.007 56.287 -0.059 0.000 0.982 13 K CB -0.303 32.177 32.500 -0.033 0.000 0.734 13 K HN 0.357 nan 8.250 nan 0.000 0.448 14 R N -0.551 119.919 120.500 -0.050 0.000 2.301 14 R HA -0.275 4.058 4.340 -0.012 0.000 0.250 14 R C 1.809 177.979 176.300 -0.216 0.000 1.102 14 R CA 2.669 58.708 56.100 -0.102 0.000 0.933 14 R CB -1.447 28.768 30.300 -0.141 0.000 0.955 14 R HN 0.537 nan 8.270 nan 0.000 0.439 15 H N -0.199 118.791 119.070 -0.134 0.000 2.533 15 H HA 0.228 4.776 4.556 -0.013 0.000 0.271 15 H C 1.329 176.513 175.328 -0.240 0.000 1.000 15 H CA 0.659 56.598 56.048 -0.182 0.000 1.149 15 H CB 0.836 30.476 29.762 -0.203 0.000 1.375 15 H HN 0.713 nan 8.280 nan 0.000 0.582 16 G N 0.263 108.992 108.800 -0.119 0.000 2.234 16 G HA2 -0.352 3.601 3.960 -0.012 0.000 0.260 16 G HA3 -0.352 3.601 3.960 -0.012 0.000 0.260 16 G C 1.225 175.978 174.900 -0.245 0.000 0.987 16 G CA 0.561 45.566 45.100 -0.159 0.000 0.625 16 G HN 0.396 nan 8.290 nan 0.000 0.532 17 L N 0.363 121.367 121.223 -0.364 0.000 1.990 17 L HA -0.002 4.331 4.340 -0.012 0.000 0.213 17 L C 1.573 178.339 176.870 -0.174 0.000 1.072 17 L CA 1.731 56.179 54.840 -0.652 0.000 0.755 17 L CB -0.515 40.942 42.059 -1.003 0.000 0.889 17 L HN 0.357 nan 8.230 nan 0.000 0.432 18 D N 0.022 120.406 120.400 -0.027 0.000 2.389 18 D HA -0.034 4.599 4.640 -0.012 0.000 0.247 18 D C 0.673 177.098 176.300 0.207 0.000 1.128 18 D CA 0.145 54.212 54.000 0.112 0.000 0.884 18 D CB 0.518 41.365 40.800 0.078 0.000 1.194 18 D HN 0.124 nan 8.370 nan 0.000 0.441 19 N N 1.375 120.237 118.700 0.270 0.000 2.809 19 N HA -0.326 4.407 4.740 -0.012 0.000 0.244 19 N C -0.426 175.290 175.510 0.342 0.000 1.018 19 N CA 0.730 53.931 53.050 0.251 0.000 0.917 19 N CB -1.446 37.121 38.487 0.134 0.000 1.130 19 N HN 0.523 nan 8.380 nan 0.000 0.591 20 Y N 2.306 122.755 120.300 0.248 0.000 2.359 20 Y HA 0.207 4.751 4.550 -0.010 0.000 0.330 20 Y C 1.269 177.355 175.900 0.310 0.000 1.143 20 Y CA -0.090 58.138 58.100 0.214 0.000 1.318 20 Y CB 0.577 39.105 38.460 0.113 0.000 1.234 20 Y HN -0.014 nan 8.280 nan 0.000 0.522 21 R N 3.875 123.955 120.500 -0.701 0.000 3.502 21 R HA -0.198 4.135 4.340 -0.012 0.000 0.266 21 R C 0.867 177.034 176.300 -0.221 0.000 1.077 21 R CA 0.930 56.807 56.100 -0.372 0.000 0.718 21 R CB -2.076 28.166 30.300 -0.096 0.000 1.120 21 R HN 1.346 nan 8.270 nan 0.000 0.457 22 G N -0.875 107.836 108.800 -0.148 0.000 2.225 22 G HA2 -0.367 3.586 3.960 -0.012 0.000 0.267 22 G HA3 -0.367 3.586 3.960 -0.012 0.000 0.267 22 G C -0.216 174.474 174.900 -0.350 0.000 1.024 22 G CA 0.740 45.734 45.100 -0.176 0.000 0.784 22 G HN 0.442 nan 8.290 nan 0.000 0.507 23 Y N 0.248 120.623 120.300 0.125 0.000 2.334 23 Y HA 0.613 5.156 4.550 -0.011 0.000 0.328 23 Y C 1.031 177.055 175.900 0.207 0.000 1.130 23 Y CA -0.472 57.641 58.100 0.022 0.000 1.163 23 Y CB 1.660 39.979 38.460 -0.236 0.000 1.207 23 Y HN 0.181 nan 8.280 nan 0.000 0.471 24 S N 3.522 119.371 115.700 0.249 0.000 2.537 24 S HA -0.017 4.446 4.470 -0.012 0.000 0.286 24 S C 1.479 176.282 174.600 0.338 0.000 1.299 24 S CA -0.441 57.924 58.200 0.275 0.000 1.067 24 S CB 0.108 63.424 63.200 0.195 0.000 0.864 24 S HN 0.877 nan 8.310 nan 0.000 0.494 25 L N 4.686 126.086 121.223 0.295 0.000 2.230 25 L HA -0.206 4.127 4.340 -0.012 0.000 0.217 25 L C 2.276 179.323 176.870 0.295 0.000 1.090 25 L CA 1.936 56.967 54.840 0.318 0.000 0.771 25 L CB -0.975 41.200 42.059 0.192 0.000 0.892 25 L HN 0.956 nan 8.230 nan 0.000 0.438 26 G N -1.237 107.712 108.800 0.249 0.000 2.408 26 G HA2 -0.247 3.706 3.960 -0.012 0.000 0.217 26 G HA3 -0.247 3.706 3.960 -0.012 0.000 0.217 26 G C 1.419 176.447 174.900 0.213 0.000 1.150 26 G CA 0.553 45.798 45.100 0.240 0.000 0.776 26 G HN 0.388 nan 8.290 nan 0.000 0.542 27 N N -0.417 118.373 118.700 0.151 0.000 2.197 27 N HA -0.056 4.677 4.740 -0.012 0.000 0.184 27 N C 2.041 177.452 175.510 -0.166 0.000 1.030 27 N CA 0.780 53.865 53.050 0.060 0.000 0.851 27 N CB -0.071 38.364 38.487 -0.087 0.000 1.003 27 N HN 0.466 nan 8.380 nan 0.000 0.430 28 W N 1.079 122.329 121.300 -0.084 0.000 2.418 28 W HA -0.003 4.650 4.660 -0.011 0.000 0.292 28 W C 2.243 178.646 176.519 -0.192 0.000 1.213 28 W CA 0.121 57.346 57.345 -0.199 0.000 1.283 28 W CB -0.527 28.831 29.460 -0.170 0.000 1.119 28 W HN -0.158 nan 8.180 nan 0.000 0.542 29 V N -0.894 119.071 119.914 0.086 0.000 2.426 29 V HA -0.222 3.891 4.120 -0.012 0.000 0.242 29 V C 1.861 177.886 176.094 -0.115 0.000 1.036 29 V CA 1.579 63.890 62.300 0.017 0.000 1.044 29 V CB -0.838 31.026 31.823 0.067 0.000 0.688 29 V HN 0.317 nan 8.190 nan 0.000 0.462 30 c N 0.575 118.993 118.600 -0.302 0.000 2.511 30 c HA 0.269 4.832 4.570 -0.012 0.000 0.277 30 c C 2.678 176.602 174.090 -0.278 0.000 1.451 30 c CA 0.347 56.282 56.329 -0.656 0.000 1.735 30 c CB -1.461 40.749 42.510 -0.501 0.000 1.704 30 c HN 0.531 nan 8.230 nan 0.000 0.571 31 A N -0.071 122.668 122.820 -0.136 0.000 1.878 31 A HA 0.466 4.779 4.320 -0.012 0.000 0.213 31 A C 2.243 179.749 177.584 -0.130 0.000 1.192 31 A CA 1.479 53.441 52.037 -0.125 0.000 0.619 31 A CB -0.599 18.096 19.000 -0.510 0.000 0.837 31 A HN 0.795 nan 8.150 nan 0.000 0.446 32 A N -1.032 121.724 122.820 -0.107 0.000 2.141 32 A HA 0.302 4.615 4.320 -0.012 0.000 0.201 32 A C 1.798 179.333 177.584 -0.081 0.000 1.344 32 A CA 1.165 53.154 52.037 -0.080 0.000 0.971 32 A CB -0.054 18.951 19.000 0.008 0.000 1.035 32 A HN 0.384 nan 8.150 nan 0.000 0.480 33 K N 0.163 120.418 120.400 -0.241 0.000 1.980 33 K HA 0.050 4.363 4.320 -0.012 0.000 0.208 33 K C 1.467 177.721 176.600 -0.577 0.000 1.043 33 K CA 1.895 57.703 56.287 -0.798 0.000 0.938 33 K CB -0.680 31.087 32.500 -1.221 0.000 0.724 33 K HN 0.328 nan 8.250 nan 0.000 0.438 34 F N 0.828 120.598 119.950 -0.300 0.000 2.202 34 F HA -0.167 4.355 4.527 -0.009 0.000 0.301 34 F C 2.294 178.026 175.800 -0.114 0.000 1.082 34 F CA 0.566 58.451 58.000 -0.192 0.000 1.313 34 F CB 0.004 38.910 39.000 -0.156 0.000 1.024 34 F HN 0.219 nan 8.300 nan 0.000 0.495 35 E N -0.020 120.246 120.200 0.109 0.000 2.076 35 E HA -0.129 4.214 4.350 -0.012 0.000 0.190 35 E C 2.238 178.877 176.600 0.065 0.000 0.979 35 E CA 1.515 57.972 56.400 0.095 0.000 0.807 35 E CB -0.176 29.587 29.700 0.105 0.000 0.761 35 E HN 0.302 nan 8.360 nan 0.000 0.454 36 S N -1.416 114.302 115.700 0.030 0.000 2.575 36 S HA 0.099 4.562 4.470 -0.012 0.000 0.230 36 S C 0.649 175.245 174.600 -0.006 0.000 1.062 36 S CA 0.523 58.746 58.200 0.038 0.000 0.913 36 S CB 0.253 63.500 63.200 0.079 0.000 0.837 36 S HN 0.128 nan 8.310 nan 0.000 0.487 37 N N 0.226 118.848 118.700 -0.131 0.000 2.850 37 N HA -0.174 4.559 4.740 -0.012 0.000 0.249 37 N C -0.305 175.133 175.510 -0.119 0.000 1.060 37 N CA 1.032 53.928 53.050 -0.257 0.000 0.825 37 N CB -1.904 36.467 38.487 -0.194 0.000 1.132 37 N HN 0.506 nan 8.380 nan 0.000 0.564 38 F N -4.100 115.853 119.950 0.005 0.000 2.544 38 F HA -0.232 4.288 4.527 -0.013 0.000 0.389 38 F C 0.692 176.605 175.800 0.189 0.000 0.588 38 F CA 0.625 58.672 58.000 0.078 0.000 1.461 38 F CB -1.982 37.072 39.000 0.089 0.000 1.995 38 F HN 0.305 nan 8.300 nan 0.000 0.282 39 N N 1.323 120.191 118.700 0.281 0.000 2.485 39 N HA 0.323 5.057 4.740 -0.012 0.000 0.243 39 N C 1.167 176.779 175.510 0.170 0.000 0.987 39 N CA 0.794 53.964 53.050 0.200 0.000 0.940 39 N CB 1.179 39.729 38.487 0.106 0.000 1.122 39 N HN 0.259 nan 8.380 nan 0.000 0.509 40 T N 0.258 114.940 114.554 0.213 0.000 2.977 40 T HA -0.118 4.225 4.350 -0.012 0.000 0.271 40 T C 1.228 176.008 174.700 0.133 0.000 1.105 40 T CA 1.133 63.343 62.100 0.185 0.000 1.116 40 T CB 0.078 69.080 68.868 0.223 0.000 0.878 40 T HN 0.479 nan 8.240 nan 0.000 0.509 41 Q N 0.700 120.571 119.800 0.119 0.000 2.250 41 Q HA 0.347 4.680 4.340 -0.012 0.000 0.200 41 Q C 1.294 177.354 176.000 0.100 0.000 0.941 41 Q CA 0.282 56.145 55.803 0.100 0.000 0.872 41 Q CB -0.045 28.737 28.738 0.074 0.000 0.965 41 Q HN 0.703 nan 8.270 nan 0.000 0.480 42 A N 1.844 124.716 122.820 0.086 0.000 2.540 42 A HA 0.181 4.495 4.320 -0.012 0.000 0.239 42 A C 0.375 177.987 177.584 0.046 0.000 1.061 42 A CA 0.499 52.572 52.037 0.059 0.000 0.758 42 A CB 0.014 19.051 19.000 0.062 0.000 0.991 42 A HN 0.280 nan 8.150 nan 0.000 0.502 43 T N 0.180 114.727 114.554 -0.012 0.000 2.916 43 T HA 0.714 5.057 4.350 -0.012 0.000 0.292 43 T C -0.785 173.845 174.700 -0.118 0.000 1.064 43 T CA -1.065 60.955 62.100 -0.132 0.000 1.011 43 T CB 1.584 70.388 68.868 -0.107 0.000 1.152 43 T HN 0.615 nan 8.240 nan 0.000 0.510 44 N N 0.925 119.516 118.700 -0.181 0.000 2.572 44 N HA 0.276 5.009 4.740 -0.012 0.000 0.287 44 N C -1.480 173.958 175.510 -0.121 0.000 1.136 44 N CA -0.594 52.391 53.050 -0.108 0.000 0.900 44 N CB 2.817 41.285 38.487 -0.032 0.000 1.484 44 N HN 0.581 nan 8.380 nan 0.000 0.526 45 R N 1.654 122.108 120.500 -0.076 0.000 2.460 45 R HA 0.401 4.734 4.340 -0.012 0.000 0.303 45 R C -0.160 176.124 176.300 -0.026 0.000 0.968 45 R CA -0.196 55.867 56.100 -0.062 0.000 0.889 45 R CB 1.245 31.518 30.300 -0.045 0.000 1.123 45 R HN 0.551 nan 8.270 nan 0.000 0.455 46 N N -0.369 118.323 118.700 -0.014 0.000 2.718 46 N HA 0.227 4.960 4.740 -0.012 0.000 0.298 46 N C 0.270 175.780 175.510 -0.000 0.000 1.369 46 N CA -0.431 52.621 53.050 0.003 0.000 0.839 46 N CB 0.404 38.904 38.487 0.021 0.000 1.108 46 N HN 0.511 nan 8.380 nan 0.000 0.489 47 T N -0.885 113.670 114.554 0.002 0.000 3.057 47 T HA -0.026 4.317 4.350 -0.012 0.000 0.254 47 T C 0.395 175.089 174.700 -0.010 0.000 1.094 47 T CA 0.411 62.509 62.100 -0.003 0.000 1.088 47 T CB -0.244 68.624 68.868 0.001 0.000 0.934 47 T HN 0.562 nan 8.240 nan 0.000 0.497 48 D N 1.185 121.579 120.400 -0.009 0.000 2.690 48 D HA 0.308 4.941 4.640 -0.012 0.000 0.236 48 D C 1.351 177.628 176.300 -0.039 0.000 1.218 48 D CA 0.430 54.415 54.000 -0.025 0.000 0.829 48 D CB -0.298 40.489 40.800 -0.022 0.000 1.009 48 D HN 0.413 nan 8.370 nan 0.000 0.482 49 G N 1.348 110.130 108.800 -0.032 0.000 4.731 49 G HA2 -0.320 3.633 3.960 -0.012 0.000 0.266 49 G HA3 -0.320 3.633 3.960 -0.012 0.000 0.266 49 G C 0.193 175.078 174.900 -0.025 0.000 1.635 49 G CA 0.377 45.457 45.100 -0.032 0.000 1.229 49 G HN 1.109 nan 8.290 nan 0.000 0.663 50 S N 1.541 117.220 115.700 -0.035 0.000 4.647 50 S HA 0.169 4.632 4.470 -0.012 0.000 0.513 50 S C 0.292 174.890 174.600 -0.004 0.000 0.750 50 S CA 1.954 60.142 58.200 -0.021 0.000 1.213 50 S CB -0.888 62.296 63.200 -0.026 0.000 2.150 50 S HN 1.590 nan 8.310 nan 0.000 0.337 51 T N 4.324 118.879 114.554 0.002 0.000 2.942 51 T HA 0.621 4.964 4.350 -0.012 0.000 0.289 51 T C -1.100 173.547 174.700 -0.088 0.000 1.044 51 T CA -0.730 61.315 62.100 -0.092 0.000 1.023 51 T CB 1.408 70.180 68.868 -0.160 0.000 1.123 51 T HN 0.634 nan 8.240 nan 0.000 0.512 52 D N 1.064 121.313 120.400 -0.251 0.000 2.386 52 D HA 0.338 4.971 4.640 -0.012 0.000 0.247 52 D C -1.245 174.922 176.300 -0.222 0.000 1.336 52 D CA -0.282 53.671 54.000 -0.078 0.000 0.976 52 D CB 0.568 41.372 40.800 0.006 0.000 1.257 52 D HN 0.360 nan 8.370 nan 0.000 0.570 53 Y N 1.166 121.528 120.300 0.102 0.000 2.310 53 Y HA 0.584 5.126 4.550 -0.013 0.000 0.326 53 Y C 1.514 177.475 175.900 0.101 0.000 1.151 53 Y CA -0.039 58.117 58.100 0.094 0.000 1.195 53 Y CB 1.541 40.053 38.460 0.086 0.000 1.210 53 Y HN 0.530 nan 8.280 nan 0.000 0.483 54 G N 1.497 110.433 108.800 0.228 0.000 2.712 54 G HA2 -0.252 3.701 3.960 -0.012 0.000 0.683 54 G HA3 -0.252 3.701 3.960 -0.012 0.000 0.683 54 G C 0.228 175.218 174.900 0.151 0.000 1.320 54 G CA -0.327 44.880 45.100 0.177 0.000 0.847 54 G HN 0.745 nan 8.290 nan 0.000 0.553 55 I N -1.026 119.620 120.570 0.125 0.000 2.399 55 I HA -0.038 4.125 4.170 -0.012 0.000 0.254 55 I C 1.792 177.965 176.117 0.094 0.000 1.146 55 I CA 2.100 63.455 61.300 0.092 0.000 1.412 55 I CB -0.018 38.004 38.000 0.036 0.000 1.076 55 I HN 0.551 nan 8.210 nan 0.000 0.432 56 L N 0.542 121.845 121.223 0.134 0.000 3.439 56 L HA 0.302 4.635 4.340 -0.012 0.000 0.313 56 L C 0.114 177.220 176.870 0.393 0.000 1.292 56 L CA 0.032 54.971 54.840 0.165 0.000 1.020 56 L CB -0.241 41.913 42.059 0.157 0.000 1.424 56 L HN 0.208 nan 8.230 nan 0.000 0.612 57 Q N 0.755 120.722 119.800 0.278 0.000 2.406 57 Q HA -0.223 4.110 4.340 -0.012 0.000 0.339 57 Q C 0.162 176.333 176.000 0.284 0.000 1.337 57 Q CA 0.933 56.894 55.803 0.263 0.000 0.985 57 Q CB -1.934 26.925 28.738 0.201 0.000 1.216 57 Q HN 0.533 nan 8.270 nan 0.000 0.415 58 I N 0.280 121.027 120.570 0.295 0.000 2.618 58 I HA 0.025 4.188 4.170 -0.012 0.000 0.284 58 I C 1.373 177.723 176.117 0.389 0.000 1.146 58 I CA 0.061 61.548 61.300 0.311 0.000 1.425 58 I CB 0.228 38.387 38.000 0.266 0.000 1.383 58 I HN 0.175 nan 8.210 nan 0.000 0.562 59 N N 3.703 122.697 118.700 0.489 0.000 2.408 59 N HA 0.102 4.835 4.740 -0.012 0.000 0.260 59 N C 0.589 176.282 175.510 0.305 0.000 1.242 59 N CA -0.093 53.176 53.050 0.365 0.000 0.959 59 N CB 1.259 39.935 38.487 0.315 0.000 1.201 59 N HN 0.732 nan 8.380 nan 0.000 0.511 60 S N 0.759 116.583 115.700 0.207 0.000 2.568 60 S HA 0.131 4.594 4.470 -0.012 0.000 0.232 60 S C 1.361 175.883 174.600 -0.131 0.000 0.975 60 S CA -0.435 57.801 58.200 0.060 0.000 0.949 60 S CB 0.149 63.412 63.200 0.104 0.000 0.829 60 S HN 0.665 nan 8.310 nan 0.000 0.479 61 R N -0.107 120.222 120.500 -0.284 0.000 2.236 61 R HA 0.064 4.397 4.340 -0.012 0.000 0.208 61 R C 0.591 176.313 176.300 -0.964 0.000 1.036 61 R CA 1.412 57.091 56.100 -0.701 0.000 1.001 61 R CB 0.062 29.875 30.300 -0.813 0.000 0.896 61 R HN 0.647 nan 8.270 nan 0.000 0.464 62 W N -3.049 117.923 121.300 -0.547 0.000 4.301 62 W HA 0.289 4.941 4.660 -0.012 0.000 0.191 62 W C 1.204 177.131 176.519 -0.986 0.000 1.108 62 W CA -0.757 56.039 57.345 -0.915 0.000 1.676 62 W CB -0.464 28.199 29.460 -1.328 0.000 0.650 62 W HN -0.071 nan 8.180 nan 0.000 0.943 63 W N 1.252 122.674 121.300 0.203 0.000 2.588 63 W HA 0.265 4.917 4.660 -0.012 0.000 0.277 63 W C 0.649 177.200 176.519 0.054 0.000 1.221 63 W CA 0.667 58.080 57.345 0.112 0.000 1.355 63 W CB -0.230 29.283 29.460 0.088 0.000 1.083 63 W HN -0.277 nan 8.180 nan 0.000 0.581 64 c N -0.357 118.332 118.600 0.149 0.000 2.985 64 c HA 0.605 5.168 4.570 -0.012 0.000 0.314 64 c C -0.522 173.551 174.090 -0.028 0.000 1.215 64 c CA -1.427 54.942 56.329 0.067 0.000 1.414 64 c CB 0.656 43.184 42.510 0.029 0.000 1.842 64 c HN 0.179 nan 8.230 nan 0.000 0.477 65 N N 1.126 119.799 118.700 -0.046 0.000 2.508 65 N HA 0.615 5.349 4.740 -0.012 0.000 0.285 65 N C -0.158 175.296 175.510 -0.093 0.000 1.144 65 N CA 0.021 53.033 53.050 -0.064 0.000 0.978 65 N CB 1.105 39.561 38.487 -0.052 0.000 1.180 65 N HN 0.959 nan 8.380 nan 0.000 0.484 66 D N 0.678 121.036 120.400 -0.071 0.000 2.755 66 D HA 0.165 4.798 4.640 -0.012 0.000 0.293 66 D C 0.703 176.995 176.300 -0.014 0.000 1.642 66 D CA 0.290 54.252 54.000 -0.063 0.000 0.825 66 D CB -0.699 40.085 40.800 -0.026 0.000 1.303 66 D HN 0.758 nan 8.370 nan 0.000 0.434 67 G N 2.137 110.925 108.800 -0.019 0.000 2.199 67 G HA2 -0.366 3.587 3.960 -0.012 0.000 0.254 67 G HA3 -0.366 3.587 3.960 -0.012 0.000 0.254 67 G C 0.905 175.798 174.900 -0.013 0.000 0.982 67 G CA 0.393 45.482 45.100 -0.018 0.000 0.632 67 G HN 0.677 nan 8.290 nan 0.000 0.529 68 R N -0.546 119.955 120.500 0.001 0.000 2.596 68 R HA 0.465 4.798 4.340 -0.012 0.000 0.369 68 R C -0.216 176.076 176.300 -0.014 0.000 1.042 68 R CA 0.352 56.450 56.100 -0.003 0.000 1.120 68 R CB 0.195 30.502 30.300 0.013 0.000 1.353 68 R HN 0.137 nan 8.270 nan 0.000 0.564 69 T N 3.251 117.787 114.554 -0.030 0.000 3.154 69 T HA 0.227 4.571 4.350 -0.012 0.000 0.381 69 T C -2.061 172.582 174.700 -0.095 0.000 1.368 69 T CA -1.666 60.399 62.100 -0.058 0.000 1.155 69 T CB 1.663 70.497 68.868 -0.057 0.000 1.120 69 T HN -0.002 nan 8.240 nan 0.000 0.570 70 P HA -0.137 nan 4.420 nan 0.000 0.219 70 P C 1.642 178.858 177.300 -0.141 0.000 1.145 70 P CA 0.830 63.870 63.100 -0.100 0.000 0.813 70 P CB 0.012 31.663 31.700 -0.081 0.000 0.771 71 G N -1.045 107.639 108.800 -0.194 0.000 2.679 71 G HA2 -0.098 3.855 3.960 -0.012 0.000 0.212 71 G HA3 -0.098 3.855 3.960 -0.012 0.000 0.212 71 G C 0.553 175.260 174.900 -0.321 0.000 1.137 71 G CA -0.055 44.879 45.100 -0.276 0.000 0.787 71 G HN 0.244 nan 8.290 nan 0.000 0.534 72 S N 0.317 115.859 115.700 -0.263 0.000 2.525 72 S HA 0.348 4.811 4.470 -0.012 0.000 0.285 72 S C 0.286 174.779 174.600 -0.179 0.000 1.283 72 S CA 0.158 58.204 58.200 -0.256 0.000 1.072 72 S CB 0.665 63.769 63.200 -0.160 0.000 0.867 72 S HN 0.380 nan 8.310 nan 0.000 0.492 73 R N 2.811 123.188 120.500 -0.205 0.000 2.476 73 R HA 0.311 4.644 4.340 -0.012 0.000 0.305 73 R C -0.488 175.741 176.300 -0.118 0.000 0.965 73 R CA -0.273 55.745 56.100 -0.135 0.000 0.867 73 R CB 1.249 31.493 30.300 -0.094 0.000 1.176 73 R HN 0.655 nan 8.270 nan 0.000 0.447 74 N N 4.847 123.517 118.700 -0.050 0.000 2.800 74 N HA 0.080 4.814 4.740 -0.012 0.000 0.240 74 N C 0.527 176.060 175.510 0.038 0.000 1.096 74 N CA -0.234 52.795 53.050 -0.034 0.000 0.877 74 N CB 0.698 39.177 38.487 -0.012 0.000 1.138 74 N HN 0.337 nan 8.380 nan 0.000 0.509 75 L N 1.006 122.244 121.223 0.025 0.000 2.017 75 L HA -0.099 4.234 4.340 -0.012 0.000 0.208 75 L C 1.444 178.472 176.870 0.265 0.000 1.073 75 L CA 1.236 56.143 54.840 0.110 0.000 0.745 75 L CB -1.001 41.078 42.059 0.034 0.000 0.894 75 L HN 0.660 nan 8.230 nan 0.000 0.432 76 c N 0.596 119.413 118.600 0.362 0.000 2.377 76 c HA 0.182 4.745 4.570 -0.012 0.000 0.341 76 c C 1.407 175.573 174.090 0.127 0.000 1.304 76 c CA -0.820 55.651 56.329 0.237 0.000 1.690 76 c CB -2.258 40.388 42.510 0.226 0.000 1.808 76 c HN 0.608 nan 8.230 nan 0.000 0.592 77 N N 0.907 119.663 118.700 0.093 0.000 2.727 77 N HA -0.225 4.508 4.740 -0.012 0.000 0.249 77 N C -0.718 174.815 175.510 0.040 0.000 1.048 77 N CA 0.662 53.747 53.050 0.057 0.000 0.714 77 N CB -0.702 37.815 38.487 0.050 0.000 0.959 77 N HN 0.622 nan 8.380 nan 0.000 0.544 78 I N 0.361 120.954 120.570 0.039 0.000 2.730 78 I HA 0.560 4.723 4.170 -0.012 0.000 0.298 78 I C -2.424 173.688 176.117 -0.009 0.000 1.089 78 I CA -2.211 59.100 61.300 0.018 0.000 1.041 78 I CB 2.135 40.147 38.000 0.021 0.000 1.235 78 I HN -0.116 nan 8.210 nan 0.000 0.423 79 P HA 0.228 nan 4.420 nan 0.000 0.287 79 P C 0.876 178.085 177.300 -0.152 0.000 1.281 79 P CA -0.153 62.898 63.100 -0.081 0.000 0.781 79 P CB 0.765 32.427 31.700 -0.063 0.000 0.903 80 c N 2.366 120.826 118.600 -0.234 0.000 2.249 80 c HA -0.314 4.250 4.570 -0.012 0.000 0.245 80 c C 2.924 176.756 174.090 -0.429 0.000 1.051 80 c CA 2.640 58.595 56.329 -0.623 0.000 1.843 80 c CB -2.072 39.721 42.510 -1.195 0.000 1.906 80 c HN 0.792 nan 8.230 nan 0.000 0.399 81 S N 1.655 117.148 115.700 -0.346 0.000 2.399 81 S HA -0.305 4.158 4.470 -0.012 0.000 0.235 81 S C 1.924 176.488 174.600 -0.061 0.000 1.063 81 S CA 3.017 61.130 58.200 -0.146 0.000 1.070 81 S CB -0.721 62.419 63.200 -0.100 0.000 0.904 81 S HN 1.040 nan 8.310 nan 0.000 0.456 82 A N 2.409 125.191 122.820 -0.063 0.000 1.909 82 A HA -0.153 4.160 4.320 -0.012 0.000 0.221 82 A C 2.395 179.978 177.584 -0.002 0.000 1.223 82 A CA 2.148 54.170 52.037 -0.023 0.000 0.658 82 A CB -1.356 17.632 19.000 -0.020 0.000 0.831 82 A HN 0.692 nan 8.150 nan 0.000 0.462 83 L N -1.085 120.134 121.223 -0.006 0.000 2.151 83 L HA -0.248 4.085 4.340 -0.012 0.000 0.215 83 L C 2.100 179.018 176.870 0.079 0.000 1.084 83 L CA 1.508 56.374 54.840 0.044 0.000 0.764 83 L CB -0.643 41.468 42.059 0.088 0.000 0.891 83 L HN 0.469 nan 8.230 nan 0.000 0.435 84 L N -1.465 119.805 121.223 0.077 0.000 2.585 84 L HA 0.136 4.469 4.340 -0.012 0.000 0.226 84 L C 1.269 178.188 176.870 0.081 0.000 1.113 84 L CA -0.304 54.599 54.840 0.106 0.000 0.876 84 L CB -0.355 41.775 42.059 0.118 0.000 1.072 84 L HN 0.179 nan 8.230 nan 0.000 0.468 85 S N -1.257 114.477 115.700 0.057 0.000 2.601 85 S HA 0.231 4.694 4.470 -0.012 0.000 0.271 85 S C 0.855 175.490 174.600 0.058 0.000 1.305 85 S CA -0.580 57.646 58.200 0.044 0.000 1.022 85 S CB 1.747 64.964 63.200 0.028 0.000 0.940 85 S HN 0.074 nan 8.310 nan 0.000 0.525 86 S N 0.514 116.237 115.700 0.039 0.000 2.671 86 S HA 0.155 4.618 4.470 -0.012 0.000 0.220 86 S C -0.079 174.554 174.600 0.056 0.000 0.951 86 S CA -0.145 58.072 58.200 0.027 0.000 0.932 86 S CB -0.445 62.724 63.200 -0.052 0.000 0.777 86 S HN 0.767 nan 8.310 nan 0.000 0.508 87 D N 1.486 121.923 120.400 0.061 0.000 2.425 87 D HA 0.212 4.845 4.640 -0.012 0.000 0.240 87 D C 1.080 177.384 176.300 0.008 0.000 1.080 87 D CA -0.417 53.624 54.000 0.068 0.000 0.836 87 D CB 1.239 42.066 40.800 0.045 0.000 1.125 87 D HN 0.232 nan 8.370 nan 0.000 0.525 88 I N 1.132 121.676 120.570 -0.044 0.000 3.102 88 I HA -0.160 4.003 4.170 -0.012 0.000 0.278 88 I C 1.351 177.299 176.117 -0.282 0.000 1.316 88 I CA 0.394 61.584 61.300 -0.183 0.000 1.425 88 I CB -0.347 37.507 38.000 -0.244 0.000 1.073 88 I HN 0.129 nan 8.210 nan 0.000 0.503 89 T N 1.946 116.377 114.554 -0.204 0.000 2.516 89 T HA -0.307 4.036 4.350 -0.012 0.000 0.261 89 T C 2.106 176.728 174.700 -0.131 0.000 1.130 89 T CA 2.536 64.543 62.100 -0.155 0.000 1.193 89 T CB -0.666 68.202 68.868 0.001 0.000 0.864 89 T HN 0.702 nan 8.240 nan 0.000 0.410 90 A N 1.307 124.087 122.820 -0.067 0.000 1.855 90 A HA -0.342 3.971 4.320 -0.012 0.000 0.290 90 A C 2.482 180.033 177.584 -0.055 0.000 3.052 90 A CA 3.605 55.615 52.037 -0.045 0.000 0.951 90 A CB -1.659 17.332 19.000 -0.014 0.000 0.770 90 A HN 0.539 nan 8.150 nan 0.000 0.505 91 S N -1.221 114.439 115.700 -0.066 0.000 2.351 91 S HA -0.128 4.335 4.470 -0.012 0.000 0.220 91 S C 1.900 176.439 174.600 -0.101 0.000 1.035 91 S CA 1.558 59.728 58.200 -0.050 0.000 1.031 91 S CB -0.795 62.382 63.200 -0.038 0.000 0.928 91 S HN 0.458 nan 8.310 nan 0.000 0.433 92 V N 2.856 122.645 119.914 -0.207 0.000 2.392 92 V HA -0.163 3.950 4.120 -0.012 0.000 0.249 92 V C 2.086 178.006 176.094 -0.289 0.000 1.059 92 V CA 1.648 63.766 62.300 -0.303 0.000 1.051 92 V CB -0.777 30.789 31.823 -0.429 0.000 0.658 92 V HN 0.393 nan 8.190 nan 0.000 0.455 93 N N -1.391 117.191 118.700 -0.196 0.000 2.457 93 N HA -0.089 4.644 4.740 -0.012 0.000 0.180 93 N C 1.638 177.079 175.510 -0.115 0.000 1.050 93 N CA 1.163 54.122 53.050 -0.152 0.000 0.906 93 N CB -0.386 38.054 38.487 -0.077 0.000 0.968 93 N HN 0.547 nan 8.380 nan 0.000 0.445 94 c N 0.080 118.624 118.600 -0.095 0.000 2.543 94 c HA 0.229 4.793 4.570 -0.012 0.000 0.281 94 c C 2.708 176.702 174.090 -0.159 0.000 1.276 94 c CA 0.940 57.230 56.329 -0.066 0.000 1.700 94 c CB -1.128 41.372 42.510 -0.017 0.000 2.093 94 c HN 0.465 nan 8.230 nan 0.000 0.488 95 A N 0.946 123.698 122.820 -0.113 0.000 1.896 95 A HA -0.307 4.006 4.320 -0.012 0.000 0.220 95 A C 2.133 179.695 177.584 -0.036 0.000 1.206 95 A CA 2.420 54.460 52.037 0.006 0.000 0.647 95 A CB -0.886 18.109 19.000 -0.009 0.000 0.828 95 A HN 0.776 nan 8.150 nan 0.000 0.455 96 K N -0.438 119.860 120.400 -0.169 0.000 2.144 96 K HA -0.230 4.083 4.320 -0.012 0.000 0.209 96 K C 1.859 178.480 176.600 0.034 0.000 1.047 96 K CA 1.956 58.139 56.287 -0.173 0.000 0.927 96 K CB -0.228 32.028 32.500 -0.407 0.000 0.716 96 K HN 0.587 nan 8.250 nan 0.000 0.454 97 K N -0.025 120.338 120.400 -0.062 0.000 2.314 97 K HA 0.063 4.376 4.320 -0.012 0.000 0.198 97 K C 1.929 178.342 176.600 -0.311 0.000 1.045 97 K CA 0.554 56.782 56.287 -0.099 0.000 0.988 97 K CB 0.195 32.669 32.500 -0.043 0.000 0.783 97 K HN 0.122 nan 8.250 nan 0.000 0.484 98 I N 0.323 120.594 120.570 -0.499 0.000 2.584 98 I HA -0.128 4.035 4.170 -0.012 0.000 0.255 98 I C 2.001 177.966 176.117 -0.254 0.000 1.145 98 I CA 0.548 61.457 61.300 -0.651 0.000 1.462 98 I CB 0.213 37.614 38.000 -0.998 0.000 1.102 98 I HN -0.104 nan 8.210 nan 0.000 0.433 99 V N -0.509 119.417 119.914 0.021 0.000 3.623 99 V HA 0.062 4.175 4.120 -0.012 0.000 0.271 99 V C 1.143 177.337 176.094 0.167 0.000 1.248 99 V CA 1.125 63.527 62.300 0.171 0.000 1.156 99 V CB 0.027 32.171 31.823 0.535 0.000 0.870 99 V HN 0.317 nan 8.190 nan 0.000 0.453 100 S N -0.087 115.677 115.700 0.107 0.000 2.855 100 S HA 0.257 4.720 4.470 -0.012 0.000 0.249 100 S C 0.478 175.109 174.600 0.053 0.000 1.033 100 S CA -0.339 57.917 58.200 0.094 0.000 1.038 100 S CB 0.275 63.540 63.200 0.109 0.000 0.960 100 S HN 0.617 nan 8.310 nan 0.000 0.548 101 D N 0.792 121.211 120.400 0.032 0.000 2.514 101 D HA 0.255 4.888 4.640 -0.012 0.000 0.249 101 D C 1.596 177.911 176.300 0.025 0.000 1.036 101 D CA 0.687 54.712 54.000 0.041 0.000 0.911 101 D CB 0.411 41.257 40.800 0.076 0.000 1.145 101 D HN 0.486 nan 8.370 nan 0.000 0.495 102 G N -0.302 108.506 108.800 0.013 0.000 4.260 102 G HA2 -0.063 3.890 3.960 -0.012 0.000 0.164 102 G HA3 -0.063 3.890 3.960 -0.012 0.000 0.164 102 G C 0.646 175.559 174.900 0.021 0.000 0.955 102 G CA -0.239 44.869 45.100 0.013 0.000 0.797 102 G HN 0.017 nan 8.290 nan 0.000 0.516 103 N N 0.745 119.453 118.700 0.014 0.000 2.143 103 N HA 0.234 4.967 4.740 -0.012 0.000 0.222 103 N C 1.434 176.966 175.510 0.037 0.000 1.264 103 N CA 0.678 53.740 53.050 0.020 0.000 0.897 103 N CB 2.208 40.690 38.487 -0.008 0.000 1.092 103 N HN 0.548 nan 8.380 nan 0.000 0.516 104 G N 2.513 111.336 108.800 0.038 0.000 2.594 104 G HA2 -0.350 3.603 3.960 -0.012 0.000 0.297 104 G HA3 -0.350 3.603 3.960 -0.012 0.000 0.297 104 G C 0.642 175.402 174.900 -0.233 0.000 1.273 104 G CA 0.507 45.597 45.100 -0.016 0.000 0.974 104 G HN 0.235 nan 8.290 nan 0.000 0.552 105 M N 1.536 120.668 119.600 -0.781 0.000 2.633 105 M HA 0.091 4.564 4.480 -0.012 0.000 0.226 105 M C 1.895 177.959 176.300 -0.394 0.000 1.137 105 M CA 0.157 54.849 55.300 -1.014 0.000 1.020 105 M CB -0.279 30.752 32.600 -2.615 0.000 1.675 105 M HN 0.443 nan 8.290 nan 0.000 0.500 106 N N 1.254 119.963 118.700 0.015 0.000 2.300 106 N HA -0.001 4.732 4.740 -0.012 0.000 0.179 106 N C 1.725 177.322 175.510 0.145 0.000 1.016 106 N CA 0.981 54.208 53.050 0.295 0.000 0.876 106 N CB 0.061 38.683 38.487 0.224 0.000 0.979 106 N HN 0.341 nan 8.380 nan 0.000 0.432 107 A N 0.802 123.621 122.820 -0.002 0.000 2.204 107 A HA -0.152 4.161 4.320 -0.012 0.000 0.220 107 A C 0.541 178.000 177.584 -0.209 0.000 1.165 107 A CA 0.698 52.641 52.037 -0.157 0.000 0.671 107 A CB -0.644 18.118 19.000 -0.396 0.000 0.792 107 A HN 0.382 nan 8.150 nan 0.000 0.473 108 W N 0.083 121.366 121.300 -0.028 0.000 2.085 108 W HA 0.351 5.004 4.660 -0.012 0.000 0.392 108 W C 1.208 177.782 176.519 0.091 0.000 0.862 108 W CA -0.578 56.773 57.345 0.010 0.000 1.542 108 W CB -0.171 29.266 29.460 -0.038 0.000 1.672 108 W HN 0.100 nan 8.180 nan 0.000 0.309 109 V N 3.828 123.875 119.914 0.222 0.000 2.280 109 V HA -0.423 3.690 4.120 -0.012 0.000 0.258 109 V C 2.106 178.298 176.094 0.163 0.000 1.081 109 V CA 3.248 65.643 62.300 0.159 0.000 1.070 109 V CB -0.404 31.485 31.823 0.111 0.000 0.666 109 V HN 0.503 nan 8.190 nan 0.000 0.450 110 A N -1.269 121.660 122.820 0.182 0.000 1.873 110 A HA -0.254 4.059 4.320 -0.012 0.000 0.215 110 A C 1.943 179.611 177.584 0.140 0.000 1.186 110 A CA 1.869 53.979 52.037 0.123 0.000 0.616 110 A CB -1.233 17.849 19.000 0.137 0.000 0.823 110 A HN 0.946 nan 8.150 nan 0.000 0.442 111 W N 0.927 122.217 121.300 -0.016 0.000 2.290 111 W HA -0.340 4.313 4.660 -0.012 0.000 0.328 111 W C 2.359 178.849 176.519 -0.048 0.000 1.272 111 W CA 2.826 60.126 57.345 -0.075 0.000 1.262 111 W CB -0.308 29.033 29.460 -0.198 0.000 1.151 111 W HN 0.328 nan 8.180 nan 0.000 0.473 112 R N 0.233 120.838 120.500 0.174 0.000 2.096 112 R HA -0.240 4.093 4.340 -0.012 0.000 0.229 112 R C 2.135 178.346 176.300 -0.149 0.000 1.134 112 R CA 2.288 58.350 56.100 -0.063 0.000 0.917 112 R CB -0.982 29.420 30.300 0.170 0.000 0.832 112 R HN 0.208 nan 8.270 nan 0.000 0.430 113 N N 0.275 118.928 118.700 -0.080 0.000 2.058 113 N HA -0.130 4.603 4.740 -0.012 0.000 0.191 113 N C 1.608 177.016 175.510 -0.170 0.000 1.037 113 N CA 1.625 54.613 53.050 -0.103 0.000 0.848 113 N CB -0.145 38.299 38.487 -0.070 0.000 1.021 113 N HN 0.359 nan 8.380 nan 0.000 0.422 114 R N -1.234 119.149 120.500 -0.195 0.000 2.362 114 R HA 0.313 4.646 4.340 -0.012 0.000 0.227 114 R C 0.785 176.980 176.300 -0.174 0.000 0.905 114 R CA 0.120 56.059 56.100 -0.269 0.000 1.067 114 R CB 0.410 30.384 30.300 -0.543 0.000 1.078 114 R HN 0.242 nan 8.270 nan 0.000 0.516 115 c N -0.306 118.157 118.600 -0.228 0.000 3.505 115 c HA 0.143 4.706 4.570 -0.012 0.000 0.571 115 c C 0.786 174.615 174.090 -0.435 0.000 1.337 115 c CA -0.618 55.601 56.329 -0.184 0.000 2.562 115 c CB 0.313 42.733 42.510 -0.150 0.000 3.703 115 c HN 0.262 nan 8.230 nan 0.000 0.526 116 K N 1.652 121.567 120.400 -0.808 0.000 2.395 116 K HA 0.378 4.692 4.320 -0.012 0.000 0.283 116 K C 1.018 177.396 176.600 -0.371 0.000 1.068 116 K CA 1.240 57.007 56.287 -0.867 0.000 1.039 116 K CB -0.469 31.451 32.500 -0.968 0.000 0.924 116 K HN 0.649 nan 8.250 nan 0.000 0.468 117 G N 2.567 111.212 108.800 -0.257 0.000 2.132 117 G HA2 -0.271 3.682 3.960 -0.012 0.000 0.234 117 G HA3 -0.271 3.682 3.960 -0.012 0.000 0.234 117 G C 0.105 174.957 174.900 -0.080 0.000 0.989 117 G CA 0.393 45.410 45.100 -0.138 0.000 0.676 117 G HN 0.802 nan 8.290 nan 0.000 0.522 118 T N -2.073 112.449 114.554 -0.054 0.000 2.922 118 T HA 0.605 4.948 4.350 -0.012 0.000 0.281 118 T C -0.114 174.613 174.700 0.045 0.000 1.005 118 T CA 0.146 62.249 62.100 0.006 0.000 0.982 118 T CB 1.926 70.820 68.868 0.043 0.000 1.158 118 T HN 0.381 nan 8.240 nan 0.000 0.566 119 D N 1.668 122.106 120.400 0.064 0.000 2.557 119 D HA 0.158 4.791 4.640 -0.012 0.000 0.236 119 D C 1.655 178.031 176.300 0.127 0.000 1.154 119 D CA -0.626 53.412 54.000 0.064 0.000 0.985 119 D CB 0.513 41.333 40.800 0.033 0.000 1.010 119 D HN 0.462 nan 8.370 nan 0.000 0.516 120 V N 0.018 120.049 119.914 0.195 0.000 2.594 120 V HA -0.329 3.784 4.120 -0.012 0.000 0.253 120 V C 2.130 178.386 176.094 0.271 0.000 1.069 120 V CA 1.181 63.685 62.300 0.339 0.000 1.082 120 V CB -1.151 30.824 31.823 0.253 0.000 0.680 120 V HN 0.281 nan 8.190 nan 0.000 0.469 121 Q N 1.464 121.363 119.800 0.165 0.000 2.325 121 Q HA -0.177 4.156 4.340 -0.012 0.000 0.211 121 Q C 2.314 178.358 176.000 0.073 0.000 0.988 121 Q CA 1.905 57.780 55.803 0.120 0.000 0.887 121 Q CB -0.548 28.236 28.738 0.077 0.000 0.915 121 Q HN 0.791 nan 8.270 nan 0.000 0.440 122 A N -0.253 122.574 122.820 0.013 0.000 2.119 122 A HA -0.091 4.222 4.320 -0.012 0.000 0.216 122 A C 1.248 178.683 177.584 -0.247 0.000 1.152 122 A CA 0.278 52.238 52.037 -0.129 0.000 0.708 122 A CB -0.601 18.247 19.000 -0.253 0.000 0.805 122 A HN 0.474 nan 8.150 nan 0.000 0.460 123 W N 0.576 121.912 121.300 0.061 0.000 2.378 123 W HA -0.099 4.553 4.660 -0.013 0.000 0.313 123 W C 2.080 178.630 176.519 0.053 0.000 1.197 123 W CA 1.235 58.620 57.345 0.066 0.000 1.304 123 W CB -0.368 29.144 29.460 0.088 0.000 1.148 123 W HN 0.426 nan 8.180 nan 0.000 0.494 124 I N -0.581 120.099 120.570 0.183 0.000 3.419 124 I HA 0.217 4.380 4.170 -0.012 0.000 0.286 124 I C 0.384 176.540 176.117 0.065 0.000 1.268 124 I CA -0.099 61.270 61.300 0.114 0.000 1.414 124 I CB -0.433 37.637 38.000 0.115 0.000 1.074 124 I HN -0.255 nan 8.210 nan 0.000 0.457 125 R N 2.486 123.009 120.500 0.038 0.000 2.502 125 R HA 0.328 4.661 4.340 -0.012 0.000 0.292 125 R C 1.090 177.396 176.300 0.010 0.000 0.998 125 R CA 0.887 56.995 56.100 0.013 0.000 1.056 125 R CB 0.027 30.317 30.300 -0.016 0.000 0.939 125 R HN 0.541 nan 8.270 nan 0.000 0.411 126 G N 1.528 110.335 108.800 0.011 0.000 2.218 126 G HA2 -0.281 3.672 3.960 -0.012 0.000 0.216 126 G HA3 -0.281 3.672 3.960 -0.012 0.000 0.216 126 G C 0.134 175.043 174.900 0.014 0.000 0.994 126 G CA -0.252 44.853 45.100 0.009 0.000 0.637 126 G HN 0.676 nan 8.290 nan 0.000 0.505 127 c N 2.537 121.149 118.600 0.021 0.000 2.629 127 c HA 0.519 5.082 4.570 -0.012 0.000 0.410 127 c C 1.187 175.286 174.090 0.015 0.000 1.339 127 c CA -0.768 55.573 56.329 0.019 0.000 1.810 127 c CB -0.508 42.015 42.510 0.022 0.000 2.549 127 c HN 0.505 nan 8.230 nan 0.000 0.589 128 R N 3.407 123.914 120.500 0.012 0.000 2.435 128 R HA 0.460 4.794 4.340 -0.012 0.000 0.325 128 R C -0.321 175.984 176.300 0.009 0.000 1.149 128 R CA 0.437 56.542 56.100 0.009 0.000 0.995 128 R CB -0.289 30.015 30.300 0.007 0.000 1.008 128 R HN 0.655 nan 8.270 nan 0.000 0.470 129 L N 0.000 121.229 121.223 0.010 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.845 54.840 0.009 0.000 0.813 129 L CB 0.000 42.069 42.059 0.017 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502