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 1j1x_1_Y DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.603 176.600 0.005 0.000 0.988 1 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 1 K CB 0.000 32.401 32.500 -0.165 0.000 1.064 2 V N 5.094 124.998 119.914 -0.017 0.000 2.328 2 V HA 0.413 4.534 4.120 0.000 0.000 0.278 2 V C -0.276 175.840 176.094 0.037 0.000 1.021 2 V CA -0.591 61.760 62.300 0.086 0.000 0.838 2 V CB 0.318 32.193 31.823 0.086 0.000 0.999 2 V HN 0.570 nan 8.190 nan 0.000 0.447 3 F N 2.649 122.612 119.950 0.021 0.000 2.450 3 F HA 0.518 5.045 4.527 0.000 0.000 0.339 3 F C 1.352 177.040 175.800 -0.186 0.000 1.146 3 F CA 0.707 58.647 58.000 -0.100 0.000 1.267 3 F CB 0.757 39.643 39.000 -0.191 0.000 1.178 3 F HN 0.542 nan 8.300 nan 0.000 0.585 4 G N 1.815 110.610 108.800 -0.008 0.000 2.476 4 G HA2 0.233 4.193 3.960 0.000 0.000 0.286 4 G HA3 0.233 4.193 3.960 0.000 0.000 0.286 4 G C 0.728 175.446 174.900 -0.304 0.000 1.177 4 G CA -0.614 44.437 45.100 -0.082 0.000 0.870 4 G HN 0.774 nan 8.290 nan 0.000 0.528 5 R N -0.022 120.292 120.500 -0.310 0.000 2.082 5 R HA -0.137 4.203 4.340 0.000 0.000 0.234 5 R C 2.334 178.528 176.300 -0.177 0.000 1.136 5 R CA 2.234 58.113 56.100 -0.368 0.000 0.935 5 R CB -0.705 29.644 30.300 0.081 0.000 0.842 5 R HN 0.531 nan 8.270 nan 0.000 0.430 6 c N 0.686 119.252 118.600 -0.057 0.000 2.435 6 c HA -0.031 4.539 4.570 0.000 0.000 0.279 6 c C 2.546 176.629 174.090 -0.011 0.000 1.321 6 c CA 0.806 57.127 56.329 -0.014 0.000 1.752 6 c CB -0.811 41.702 42.510 0.005 0.000 1.959 6 c HN 0.663 nan 8.230 nan 0.000 0.500 7 E N 0.551 120.750 120.200 -0.001 0.000 2.077 7 E HA -0.234 4.116 4.350 0.000 0.000 0.193 7 E C 2.031 178.706 176.600 0.126 0.000 0.989 7 E CA 1.080 57.532 56.400 0.086 0.000 0.800 7 E CB -0.151 29.622 29.700 0.122 0.000 0.746 7 E HN 0.509 nan 8.360 nan 0.000 0.452 8 L N 0.689 121.901 121.223 -0.019 0.000 2.109 8 L HA 0.019 4.359 4.340 0.000 0.000 0.207 8 L C 2.259 179.012 176.870 -0.195 0.000 1.086 8 L CA 1.913 56.565 54.840 -0.314 0.000 0.760 8 L CB -0.646 41.067 42.059 -0.577 0.000 0.910 8 L HN 0.175 nan 8.230 nan 0.000 0.437 9 A N -0.303 122.457 122.820 -0.100 0.000 1.883 9 A HA -0.184 4.136 4.320 0.000 0.000 0.217 9 A C 2.456 180.035 177.584 -0.008 0.000 1.186 9 A CA 2.050 54.075 52.037 -0.020 0.000 0.624 9 A CB -1.225 17.794 19.000 0.033 0.000 0.822 9 A HN 0.551 nan 8.150 nan 0.000 0.444 10 A N -0.359 122.463 122.820 0.004 0.000 1.902 10 A HA 0.179 4.499 4.320 0.000 0.000 0.217 10 A C 2.506 180.106 177.584 0.028 0.000 1.181 10 A CA 2.105 54.155 52.037 0.021 0.000 0.623 10 A CB -0.987 18.032 19.000 0.032 0.000 0.818 10 A HN 1.075 nan 8.150 nan 0.000 0.443 11 A N -0.506 122.333 122.820 0.031 0.000 1.898 11 A HA -0.095 4.225 4.320 0.000 0.000 0.216 11 A C 2.242 179.868 177.584 0.070 0.000 1.181 11 A CA 1.749 53.833 52.037 0.078 0.000 0.620 11 A CB -0.533 18.498 19.000 0.053 0.000 0.819 11 A HN 0.523 nan 8.150 nan 0.000 0.442 12 M N -0.971 118.587 119.600 -0.070 0.000 2.229 12 M HA -0.119 4.361 4.480 0.000 0.000 0.264 12 M C 2.206 178.477 176.300 -0.049 0.000 1.063 12 M CA 1.747 56.982 55.300 -0.108 0.000 1.114 12 M CB -0.253 32.251 32.600 -0.160 0.000 1.387 12 M HN 0.456 nan 8.290 nan 0.000 0.420 13 K N 0.604 120.997 120.400 -0.012 0.000 2.057 13 K HA -0.105 4.215 4.320 0.000 0.000 0.206 13 K C 2.016 178.606 176.600 -0.017 0.000 1.050 13 K CA 1.178 57.463 56.287 -0.003 0.000 0.935 13 K CB 0.095 32.604 32.500 0.015 0.000 0.715 13 K HN 0.232 nan 8.250 nan 0.000 0.439 14 R N -0.558 119.934 120.500 -0.014 0.000 2.120 14 R HA -0.079 4.261 4.340 0.000 0.000 0.234 14 R C 1.405 177.596 176.300 -0.180 0.000 1.123 14 R CA 0.971 57.022 56.100 -0.082 0.000 0.975 14 R CB -0.179 30.070 30.300 -0.086 0.000 0.866 14 R HN 0.384 nan 8.270 nan 0.000 0.446 15 H N -0.456 118.545 119.070 -0.114 0.000 2.555 15 H HA 0.095 4.652 4.556 0.000 0.000 0.283 15 H C 0.762 175.973 175.328 -0.195 0.000 1.037 15 H CA 0.631 56.585 56.048 -0.157 0.000 1.169 15 H CB 0.432 30.073 29.762 -0.201 0.000 1.375 15 H HN 0.437 nan 8.280 nan 0.000 0.582 16 G N 1.453 110.206 108.800 -0.078 0.000 2.221 16 G HA2 -0.260 3.700 3.960 0.000 0.000 0.265 16 G HA3 -0.260 3.700 3.960 0.000 0.000 0.265 16 G C 0.646 175.482 174.900 -0.107 0.000 1.041 16 G CA 0.172 45.230 45.100 -0.070 0.000 0.807 16 G HN 0.460 nan 8.290 nan 0.000 0.502 17 L N -0.476 120.646 121.223 -0.167 0.000 2.818 17 L HA 0.238 4.578 4.340 0.000 0.000 0.243 17 L C 1.926 178.816 176.870 0.035 0.000 1.185 17 L CA 0.158 54.837 54.840 -0.267 0.000 0.988 17 L CB 0.425 42.043 42.059 -0.734 0.000 1.292 17 L HN 0.186 nan 8.230 nan 0.000 0.519 18 D N 1.518 121.964 120.400 0.077 0.000 2.178 18 D HA -0.185 4.456 4.640 0.000 0.000 0.202 18 D C 0.936 177.346 176.300 0.184 0.000 0.974 18 D CA 1.288 55.366 54.000 0.129 0.000 0.841 18 D CB 0.309 41.158 40.800 0.082 0.000 0.953 18 D HN 0.299 nan 8.370 nan 0.000 0.478 19 N N -0.978 117.841 118.700 0.198 0.000 2.581 19 N HA -0.043 4.698 4.740 0.000 0.000 0.274 19 N C -1.744 173.896 175.510 0.216 0.000 1.629 19 N CA -0.474 52.694 53.050 0.197 0.000 0.884 19 N CB -0.755 37.799 38.487 0.112 0.000 1.423 19 N HN -0.072 nan 8.380 nan 0.000 0.507 20 Y N 2.066 122.478 120.300 0.187 0.000 2.436 20 Y HA 0.312 4.862 4.550 0.000 0.000 0.336 20 Y C 0.525 176.575 175.900 0.250 0.000 1.049 20 Y CA 0.080 58.274 58.100 0.157 0.000 1.294 20 Y CB 0.492 38.989 38.460 0.062 0.000 1.179 20 Y HN 0.155 nan 8.280 nan 0.000 0.520 21 R N 4.504 124.783 120.500 -0.369 0.000 3.301 21 R HA -0.213 4.127 4.340 0.000 0.000 0.249 21 R C 1.015 177.306 176.300 -0.015 0.000 0.964 21 R CA 0.941 56.912 56.100 -0.215 0.000 0.653 21 R CB -2.195 27.954 30.300 -0.250 0.000 1.043 21 R HN 1.378 nan 8.270 nan 0.000 0.454 22 G N -1.674 107.103 108.800 -0.039 0.000 2.184 22 G HA2 -0.378 3.583 3.960 0.000 0.000 0.264 22 G HA3 -0.378 3.583 3.960 0.000 0.000 0.264 22 G C -0.298 174.477 174.900 -0.207 0.000 0.975 22 G CA 0.552 45.572 45.100 -0.133 0.000 0.642 22 G HN 0.421 nan 8.290 nan 0.000 0.536 23 Y N 2.072 122.448 120.300 0.127 0.000 2.342 23 Y HA 0.546 5.096 4.550 0.001 0.000 0.338 23 Y C 1.082 177.102 175.900 0.199 0.000 0.965 23 Y CA -0.415 57.751 58.100 0.111 0.000 1.159 23 Y CB 1.460 39.938 38.460 0.030 0.000 1.157 23 Y HN 0.362 nan 8.280 nan 0.000 0.486 24 S N 2.509 118.362 115.700 0.255 0.000 2.584 24 S HA 0.019 4.490 4.470 0.000 0.000 0.270 24 S C 1.173 175.951 174.600 0.296 0.000 1.346 24 S CA -0.752 57.589 58.200 0.234 0.000 1.018 24 S CB 0.858 64.155 63.200 0.162 0.000 0.899 24 S HN 0.769 nan 8.310 nan 0.000 0.542 25 L N 2.873 124.271 121.223 0.291 0.000 2.051 25 L HA 0.012 4.352 4.340 0.000 0.000 0.214 25 L C 2.426 179.460 176.870 0.274 0.000 1.076 25 L CA 2.513 57.546 54.840 0.323 0.000 0.758 25 L CB -1.516 40.663 42.059 0.200 0.000 0.890 25 L HN 1.001 nan 8.230 nan 0.000 0.433 26 G N -0.913 108.021 108.800 0.224 0.000 2.462 26 G HA2 -0.326 3.634 3.960 0.000 0.000 0.220 26 G HA3 -0.326 3.634 3.960 0.000 0.000 0.220 26 G C 1.496 176.496 174.900 0.167 0.000 1.121 26 G CA 0.870 46.116 45.100 0.243 0.000 0.758 26 G HN 0.494 nan 8.290 nan 0.000 0.559 27 N N 0.265 119.014 118.700 0.082 0.000 2.084 27 N HA -0.117 4.623 4.740 0.000 0.000 0.190 27 N C 1.984 177.303 175.510 -0.318 0.000 1.030 27 N CA 1.297 54.309 53.050 -0.063 0.000 0.849 27 N CB -0.314 38.019 38.487 -0.257 0.000 1.012 27 N HN 0.618 nan 8.380 nan 0.000 0.423 28 W N 1.044 122.274 121.300 -0.116 0.000 2.388 28 W HA -0.018 4.642 4.660 0.000 0.000 0.294 28 W C 2.335 178.730 176.519 -0.207 0.000 1.212 28 W CA 0.007 57.195 57.345 -0.262 0.000 1.271 28 W CB -0.695 28.613 29.460 -0.253 0.000 1.126 28 W HN -0.187 nan 8.180 nan 0.000 0.535 29 V N -0.431 119.538 119.914 0.092 0.000 2.379 29 V HA -0.313 3.807 4.120 0.000 0.000 0.245 29 V C 2.184 178.187 176.094 -0.152 0.000 1.044 29 V CA 1.716 64.059 62.300 0.071 0.000 1.036 29 V CB -1.164 30.768 31.823 0.181 0.000 0.664 29 V HN 0.414 nan 8.190 nan 0.000 0.453 30 c N 0.473 118.842 118.600 -0.386 0.000 2.429 30 c HA -0.119 4.451 4.570 0.000 0.000 0.277 30 c C 3.098 176.964 174.090 -0.373 0.000 1.262 30 c CA 0.920 56.739 56.329 -0.849 0.000 1.733 30 c CB -1.206 40.943 42.510 -0.602 0.000 2.010 30 c HN 0.583 nan 8.230 nan 0.000 0.483 31 A N 0.378 123.101 122.820 -0.161 0.000 1.883 31 A HA 0.055 4.376 4.320 0.000 0.000 0.217 31 A C 2.485 179.953 177.584 -0.193 0.000 1.186 31 A CA 2.372 54.336 52.037 -0.122 0.000 0.624 31 A CB -1.214 17.552 19.000 -0.391 0.000 0.822 31 A HN 0.857 nan 8.150 nan 0.000 0.444 32 A N -0.123 122.576 122.820 -0.203 0.000 1.902 32 A HA -0.155 4.165 4.320 0.000 0.000 0.217 32 A C 2.061 179.422 177.584 -0.372 0.000 1.181 32 A CA 2.417 54.366 52.037 -0.146 0.000 0.623 32 A CB -0.423 18.607 19.000 0.048 0.000 0.818 32 A HN 0.488 nan 8.150 nan 0.000 0.443 33 K N -0.483 119.479 120.400 -0.731 0.000 2.032 33 K HA -0.113 4.207 4.320 0.000 0.000 0.209 33 K C 1.234 177.223 176.600 -1.020 0.000 1.048 33 K CA 1.967 57.397 56.287 -1.429 0.000 0.927 33 K CB -0.651 30.809 32.500 -1.734 0.000 0.712 33 K HN 0.382 nan 8.250 nan 0.000 0.441 34 F N 0.865 120.569 119.950 -0.410 0.000 2.664 34 F HA 0.166 4.693 4.527 0.000 0.000 0.296 34 F C 2.032 177.752 175.800 -0.135 0.000 1.125 34 F CA 0.408 58.269 58.000 -0.231 0.000 1.444 34 F CB 0.129 39.019 39.000 -0.184 0.000 1.114 34 F HN 0.061 nan 8.300 nan 0.000 0.576 35 E N -0.301 119.894 120.200 -0.007 0.000 2.086 35 E HA -0.039 4.312 4.350 0.000 0.000 0.190 35 E C 1.896 178.497 176.600 0.002 0.000 0.975 35 E CA 1.554 57.981 56.400 0.045 0.000 0.813 35 E CB -0.213 29.531 29.700 0.073 0.000 0.768 35 E HN 0.377 nan 8.360 nan 0.000 0.457 36 S N -0.626 115.033 115.700 -0.067 0.000 2.787 36 S HA 0.097 4.567 4.470 0.000 0.000 0.255 36 S C 0.424 174.964 174.600 -0.099 0.000 1.051 36 S CA 0.167 58.340 58.200 -0.044 0.000 1.124 36 S CB 0.196 63.403 63.200 0.012 0.000 1.104 36 S HN 0.085 nan 8.310 nan 0.000 0.623 37 N N 1.172 119.710 118.700 -0.270 0.000 2.735 37 N HA -0.226 4.514 4.740 0.000 0.000 0.248 37 N C -0.391 174.994 175.510 -0.208 0.000 1.083 37 N CA 0.875 53.690 53.050 -0.392 0.000 0.703 37 N CB -2.425 35.947 38.487 -0.193 0.000 1.005 37 N HN 0.558 nan 8.380 nan 0.000 0.550 38 F N -3.959 115.963 119.950 -0.046 0.000 2.914 38 F HA -0.279 4.249 4.527 0.000 0.000 0.304 38 F C 0.817 176.678 175.800 0.102 0.000 0.712 38 F CA 0.819 58.834 58.000 0.025 0.000 1.211 38 F CB -2.141 36.900 39.000 0.068 0.000 1.515 38 F HN 0.475 nan 8.300 nan 0.000 0.350 39 N N 0.975 119.796 118.700 0.201 0.000 2.439 39 N HA 0.286 5.026 4.740 0.000 0.000 0.249 39 N C 1.159 176.757 175.510 0.147 0.000 1.003 39 N CA 0.616 53.761 53.050 0.159 0.000 0.942 39 N CB 1.105 39.646 38.487 0.090 0.000 1.115 39 N HN 0.215 nan 8.380 nan 0.000 0.505 40 T N 0.574 115.235 114.554 0.178 0.000 3.007 40 T HA -0.096 4.254 4.350 0.000 0.000 0.270 40 T C 0.813 175.583 174.700 0.115 0.000 1.107 40 T CA 1.046 63.239 62.100 0.156 0.000 1.118 40 T CB 0.007 68.986 68.868 0.185 0.000 0.889 40 T HN 0.421 nan 8.240 nan 0.000 0.506 41 Q N 0.746 120.604 119.800 0.097 0.000 2.319 41 Q HA 0.500 4.840 4.340 0.000 0.000 0.202 41 Q C 0.831 176.875 176.000 0.073 0.000 0.896 41 Q CA 0.070 55.924 55.803 0.085 0.000 0.942 41 Q CB 0.129 28.906 28.738 0.065 0.000 1.083 41 Q HN 0.724 nan 8.270 nan 0.000 0.510 42 A N 2.018 124.877 122.820 0.066 0.000 2.511 42 A HA 0.341 4.661 4.320 0.000 0.000 0.242 42 A C 0.441 178.032 177.584 0.012 0.000 1.069 42 A CA 0.425 52.485 52.037 0.037 0.000 0.763 42 A CB 0.018 19.039 19.000 0.035 0.000 1.001 42 A HN 0.250 nan 8.150 nan 0.000 0.498 43 T N -0.173 114.358 114.554 -0.039 0.000 2.933 43 T HA 0.615 4.965 4.350 0.000 0.000 0.305 43 T C -0.978 173.645 174.700 -0.128 0.000 1.092 43 T CA -0.873 61.137 62.100 -0.151 0.000 1.008 43 T CB 1.551 70.299 68.868 -0.200 0.000 1.102 43 T HN 0.682 nan 8.240 nan 0.000 0.469 44 N N 0.819 119.418 118.700 -0.168 0.000 2.500 44 N HA 0.346 5.087 4.740 0.000 0.000 0.291 44 N C -1.047 174.399 175.510 -0.106 0.000 1.092 44 N CA -0.628 52.365 53.050 -0.095 0.000 0.890 44 N CB 1.601 40.063 38.487 -0.042 0.000 1.466 44 N HN 0.587 nan 8.380 nan 0.000 0.507 45 R N 2.299 122.753 120.500 -0.077 0.000 2.347 45 R HA 0.329 4.669 4.340 0.000 0.000 0.304 45 R C -0.196 176.092 176.300 -0.019 0.000 1.072 45 R CA -0.424 55.645 56.100 -0.052 0.000 0.980 45 R CB 0.378 30.658 30.300 -0.033 0.000 0.986 45 R HN 0.566 nan 8.270 nan 0.000 0.448 46 N N 0.683 119.382 118.700 -0.003 0.000 2.476 46 N HA 0.136 4.876 4.740 0.000 0.000 0.276 46 N C 0.776 176.296 175.510 0.017 0.000 1.204 46 N CA -0.414 52.646 53.050 0.016 0.000 0.974 46 N CB 1.093 39.603 38.487 0.037 0.000 1.204 46 N HN 0.358 nan 8.380 nan 0.000 0.543 47 T N 0.239 114.805 114.554 0.021 0.000 2.684 47 T HA -0.173 4.177 4.350 0.000 0.000 0.267 47 T C 0.958 175.667 174.700 0.016 0.000 1.036 47 T CA 1.558 63.668 62.100 0.017 0.000 1.148 47 T CB -0.404 68.475 68.868 0.019 0.000 0.863 47 T HN 0.669 nan 8.240 nan 0.000 0.436 48 D N 0.967 121.380 120.400 0.022 0.000 2.390 48 D HA 0.104 4.745 4.640 0.000 0.000 0.235 48 D C 1.485 177.788 176.300 0.006 0.000 1.040 48 D CA 0.842 54.851 54.000 0.014 0.000 0.923 48 D CB -0.908 39.906 40.800 0.023 0.000 0.886 48 D HN 0.557 nan 8.370 nan 0.000 0.532 49 G N -0.131 108.675 108.800 0.011 0.000 2.199 49 G HA2 -0.304 3.657 3.960 0.000 0.000 0.254 49 G HA3 -0.304 3.657 3.960 0.000 0.000 0.254 49 G C 0.450 175.364 174.900 0.024 0.000 0.982 49 G CA 0.534 45.640 45.100 0.011 0.000 0.632 49 G HN 0.863 nan 8.290 nan 0.000 0.529 50 S N -0.543 115.177 115.700 0.033 0.000 2.645 50 S HA 0.779 5.249 4.470 0.000 0.000 0.266 50 S C -0.043 174.592 174.600 0.059 0.000 1.258 50 S CA 0.671 58.909 58.200 0.064 0.000 0.990 50 S CB 2.151 65.399 63.200 0.081 0.000 0.967 50 S HN 0.721 nan 8.310 nan 0.000 0.556 51 T N 1.213 115.822 114.554 0.091 0.000 2.912 51 T HA 0.462 4.813 4.350 0.000 0.000 0.299 51 T C -1.760 172.898 174.700 -0.069 0.000 1.052 51 T CA -0.654 61.401 62.100 -0.074 0.000 0.996 51 T CB 1.495 70.204 68.868 -0.264 0.000 1.070 51 T HN 0.621 nan 8.240 nan 0.000 0.465 52 D N 1.628 121.935 120.400 -0.154 0.000 2.232 52 D HA 0.436 5.076 4.640 0.000 0.000 0.242 52 D C -0.933 175.267 176.300 -0.167 0.000 1.093 52 D CA 0.080 54.074 54.000 -0.010 0.000 0.845 52 D CB 0.688 41.512 40.800 0.041 0.000 1.124 52 D HN 0.367 nan 8.370 nan 0.000 0.467 53 Y N 0.752 121.116 120.300 0.106 0.000 2.393 53 Y HA 0.537 5.087 4.550 0.000 0.000 0.341 53 Y C 1.227 177.179 175.900 0.087 0.000 0.988 53 Y CA -0.427 57.726 58.100 0.088 0.000 1.078 53 Y CB 1.959 40.468 38.460 0.082 0.000 1.203 53 Y HN 0.613 nan 8.280 nan 0.000 0.453 54 G N 1.777 110.707 108.800 0.216 0.000 2.693 54 G HA2 -0.318 3.642 3.960 0.000 0.000 0.226 54 G HA3 -0.318 3.642 3.960 0.000 0.000 0.226 54 G C 0.537 175.502 174.900 0.108 0.000 1.354 54 G CA -0.032 45.159 45.100 0.151 0.000 0.873 54 G HN 0.811 nan 8.290 nan 0.000 0.562 55 I N -0.249 120.371 120.570 0.082 0.000 2.315 55 I HA -0.037 4.134 4.170 0.000 0.000 0.251 55 I C 2.019 178.148 176.117 0.021 0.000 1.125 55 I CA 2.080 63.409 61.300 0.048 0.000 1.392 55 I CB -0.152 37.845 38.000 -0.005 0.000 1.065 55 I HN 0.414 nan 8.210 nan 0.000 0.424 56 L N 0.552 121.805 121.223 0.050 0.000 2.910 56 L HA 0.237 4.577 4.340 0.000 0.000 0.252 56 L C 0.018 177.065 176.870 0.296 0.000 1.195 56 L CA -0.221 54.668 54.840 0.082 0.000 1.003 56 L CB -0.025 42.046 42.059 0.019 0.000 1.328 56 L HN 0.139 nan 8.230 nan 0.000 0.540 57 Q N 1.306 121.233 119.800 0.211 0.000 2.437 57 Q HA -0.186 4.155 4.340 0.000 0.000 0.354 57 Q C -0.205 175.948 176.000 0.255 0.000 1.402 57 Q CA 1.057 56.988 55.803 0.213 0.000 1.020 57 Q CB -1.523 27.326 28.738 0.184 0.000 1.220 57 Q HN 0.510 nan 8.270 nan 0.000 0.368 58 I N 1.140 121.871 120.570 0.268 0.000 2.416 58 I HA 0.041 4.212 4.170 0.000 0.000 0.288 58 I C 1.073 177.398 176.117 0.348 0.000 1.051 58 I CA -0.313 61.135 61.300 0.247 0.000 1.375 58 I CB 0.631 38.757 38.000 0.209 0.000 1.407 58 I HN 0.166 nan 8.210 nan 0.000 0.516 59 N N 3.276 122.218 118.700 0.402 0.000 2.520 59 N HA 0.003 4.743 4.740 0.000 0.000 0.273 59 N C 1.022 176.774 175.510 0.404 0.000 1.155 59 N CA 0.021 53.318 53.050 0.412 0.000 0.967 59 N CB 0.938 39.678 38.487 0.423 0.000 1.092 59 N HN 0.592 nan 8.380 nan 0.000 0.457 60 S N 2.788 118.688 115.700 0.332 0.000 2.562 60 S HA -0.013 4.457 4.470 0.000 0.000 0.221 60 S C 1.635 176.285 174.600 0.083 0.000 0.975 60 S CA 0.198 58.536 58.200 0.229 0.000 0.918 60 S CB -0.053 63.325 63.200 0.298 0.000 0.772 60 S HN 0.687 nan 8.310 nan 0.000 0.531 61 R N -0.638 119.895 120.500 0.055 0.000 2.140 61 R HA 0.146 4.486 4.340 0.000 0.000 0.213 61 R C 1.057 177.107 176.300 -0.416 0.000 1.059 61 R CA 1.034 57.021 56.100 -0.188 0.000 1.000 61 R CB 0.016 30.180 30.300 -0.226 0.000 0.910 61 R HN 0.567 nan 8.270 nan 0.000 0.455 62 W N -1.980 119.142 121.300 -0.297 0.000 2.893 62 W HA 0.246 4.906 4.660 0.000 0.000 0.253 62 W C 1.232 177.260 176.519 -0.817 0.000 1.171 62 W CA -0.505 56.429 57.345 -0.686 0.000 1.480 62 W CB -0.316 28.479 29.460 -1.108 0.000 0.963 62 W HN 0.013 nan 8.180 nan 0.000 0.637 63 W N -0.002 121.424 121.300 0.211 0.000 2.630 63 W HA 0.213 4.873 4.660 0.000 0.000 0.275 63 W C 0.885 177.440 176.519 0.061 0.000 1.192 63 W CA 0.399 57.813 57.345 0.114 0.000 1.410 63 W CB -0.610 28.902 29.460 0.087 0.000 1.075 63 W HN -0.323 nan 8.180 nan 0.000 0.581 64 c N 0.001 118.743 118.600 0.236 0.000 2.779 64 c HA 0.694 5.265 4.570 0.000 0.000 0.314 64 c C -0.450 173.652 174.090 0.020 0.000 1.231 64 c CA -1.318 55.070 56.329 0.099 0.000 1.652 64 c CB 0.904 43.443 42.510 0.048 0.000 2.198 64 c HN 0.238 nan 8.230 nan 0.000 0.483 65 N N 0.908 119.592 118.700 -0.027 0.000 2.425 65 N HA 0.422 5.162 4.740 0.000 0.000 0.268 65 N C 0.087 175.548 175.510 -0.083 0.000 0.991 65 N CA -0.127 52.897 53.050 -0.043 0.000 0.931 65 N CB 0.980 39.446 38.487 -0.035 0.000 1.130 65 N HN 0.841 nan 8.380 nan 0.000 0.493 66 D N 2.342 122.704 120.400 -0.064 0.000 2.431 66 D HA 0.181 4.821 4.640 0.000 0.000 0.213 66 D C 1.072 177.366 176.300 -0.011 0.000 1.130 66 D CA 0.128 54.086 54.000 -0.070 0.000 0.834 66 D CB -0.423 40.361 40.800 -0.026 0.000 0.985 66 D HN 0.706 nan 8.370 nan 0.000 0.504 67 G N 1.370 110.161 108.800 -0.014 0.000 2.175 67 G HA2 -0.383 3.577 3.960 0.000 0.000 0.265 67 G HA3 -0.383 3.577 3.960 0.000 0.000 0.265 67 G C 0.905 175.807 174.900 0.003 0.000 0.979 67 G CA 0.485 45.580 45.100 -0.009 0.000 0.663 67 G HN 0.493 nan 8.290 nan 0.000 0.533 68 R N -0.592 119.919 120.500 0.018 0.000 2.566 68 R HA 0.218 4.558 4.340 0.000 0.000 0.388 68 R C -0.320 175.991 176.300 0.018 0.000 0.989 68 R CA 0.166 56.280 56.100 0.022 0.000 1.164 68 R CB 0.858 31.183 30.300 0.042 0.000 1.459 68 R HN 0.254 nan 8.270 nan 0.000 0.553 69 T N 2.777 117.335 114.554 0.007 0.000 2.770 69 T HA 0.337 4.687 4.350 0.000 0.000 0.283 69 T C -2.548 172.123 174.700 -0.049 0.000 0.988 69 T CA -1.648 60.447 62.100 -0.009 0.000 0.957 69 T CB 2.125 70.996 68.868 0.006 0.000 0.930 69 T HN -0.159 nan 8.240 nan 0.000 0.443 70 P HA 0.307 nan 4.420 nan 0.000 0.268 70 P C 1.006 178.228 177.300 -0.130 0.000 1.204 70 P CA 0.501 63.554 63.100 -0.078 0.000 0.768 70 P CB 0.356 32.019 31.700 -0.061 0.000 0.842 71 G N 1.855 110.569 108.800 -0.144 0.000 2.179 71 G HA2 -0.275 3.685 3.960 0.000 0.000 0.257 71 G HA3 -0.275 3.685 3.960 0.000 0.000 0.257 71 G C 0.484 175.213 174.900 -0.285 0.000 1.010 71 G CA 0.245 45.218 45.100 -0.212 0.000 0.736 71 G HN 0.755 nan 8.290 nan 0.000 0.513 72 S N -0.621 114.951 115.700 -0.212 0.000 2.552 72 S HA 0.405 4.875 4.470 0.000 0.000 0.289 72 S C 1.709 176.174 174.600 -0.226 0.000 1.304 72 S CA 0.339 58.411 58.200 -0.214 0.000 1.063 72 S CB 0.508 63.635 63.200 -0.121 0.000 0.848 72 S HN 0.389 nan 8.310 nan 0.000 0.499 73 R N 2.914 123.257 120.500 -0.263 0.000 2.250 73 R HA 0.189 4.529 4.340 0.000 0.000 0.194 73 R C 0.553 176.776 176.300 -0.128 0.000 0.927 73 R CA 0.398 56.368 56.100 -0.216 0.000 1.052 73 R CB -1.189 28.941 30.300 -0.284 0.000 1.055 73 R HN 0.968 nan 8.270 nan 0.000 0.537 74 N N 1.424 120.061 118.700 -0.104 0.000 2.725 74 N HA -0.184 4.556 4.740 0.000 0.000 0.251 74 N C 0.520 176.037 175.510 0.012 0.000 1.031 74 N CA -0.200 52.836 53.050 -0.024 0.000 0.720 74 N CB -0.660 37.816 38.487 -0.019 0.000 0.930 74 N HN 0.162 nan 8.380 nan 0.000 0.543 75 L N -0.928 120.288 121.223 -0.011 0.000 2.127 75 L HA -0.231 4.109 4.340 0.000 0.000 0.211 75 L C 2.129 179.128 176.870 0.214 0.000 1.089 75 L CA 1.363 56.240 54.840 0.063 0.000 0.757 75 L CB -0.207 41.795 42.059 -0.094 0.000 0.899 75 L HN 0.583 nan 8.230 nan 0.000 0.434 76 c N 0.031 118.798 118.600 0.278 0.000 2.626 76 c HA 0.100 4.670 4.570 0.000 0.000 0.266 76 c C 0.880 175.042 174.090 0.121 0.000 1.317 76 c CA -0.706 55.759 56.329 0.226 0.000 1.716 76 c CB -1.553 41.105 42.510 0.247 0.000 1.819 76 c HN 0.595 nan 8.230 nan 0.000 0.578 77 N N 0.829 119.582 118.700 0.089 0.000 2.688 77 N HA -0.215 4.526 4.740 0.000 0.000 0.258 77 N C -0.781 174.752 175.510 0.038 0.000 1.016 77 N CA 0.997 54.076 53.050 0.049 0.000 0.747 77 N CB -0.898 37.615 38.487 0.044 0.000 0.895 77 N HN 0.567 nan 8.380 nan 0.000 0.543 78 I N -0.444 120.147 120.570 0.035 0.000 2.842 78 I HA 0.379 4.549 4.170 0.000 0.000 0.297 78 I C -2.446 173.666 176.117 -0.009 0.000 1.380 78 I CA -1.873 59.436 61.300 0.016 0.000 1.018 78 I CB 2.565 40.580 38.000 0.025 0.000 1.311 78 I HN -0.156 nan 8.210 nan 0.000 0.439 79 P HA 0.165 nan 4.420 nan 0.000 0.280 79 P C 0.572 177.798 177.300 -0.124 0.000 1.244 79 P CA -0.049 63.009 63.100 -0.070 0.000 0.784 79 P CB 1.042 32.708 31.700 -0.056 0.000 0.913 80 c N 2.023 120.480 118.600 -0.238 0.000 2.403 80 c HA -0.145 4.426 4.570 0.000 0.000 0.282 80 c C 2.977 176.835 174.090 -0.387 0.000 1.297 80 c CA 1.835 57.886 56.329 -0.464 0.000 1.785 80 c CB -1.901 39.942 42.510 -1.112 0.000 1.963 80 c HN 0.714 nan 8.230 nan 0.000 0.507 81 S N 2.048 117.601 115.700 -0.244 0.000 2.383 81 S HA -0.150 4.321 4.470 0.000 0.000 0.229 81 S C 1.949 176.520 174.600 -0.048 0.000 1.030 81 S CA 1.405 59.541 58.200 -0.106 0.000 1.002 81 S CB -0.587 62.578 63.200 -0.057 0.000 0.829 81 S HN 0.666 nan 8.310 nan 0.000 0.467 82 A N 1.464 124.253 122.820 -0.051 0.000 2.125 82 A HA 0.233 4.553 4.320 0.000 0.000 0.219 82 A C 2.021 179.603 177.584 -0.004 0.000 1.156 82 A CA 0.968 52.993 52.037 -0.019 0.000 0.671 82 A CB -0.700 18.289 19.000 -0.019 0.000 0.794 82 A HN 0.611 nan 8.150 nan 0.000 0.459 83 L N -1.051 120.169 121.223 -0.005 0.000 2.611 83 L HA 0.212 4.553 4.340 0.000 0.000 0.229 83 L C 0.828 177.749 176.870 0.085 0.000 1.137 83 L CA 0.040 54.904 54.840 0.039 0.000 0.901 83 L CB -0.044 42.054 42.059 0.065 0.000 1.098 83 L HN 0.293 nan 8.230 nan 0.000 0.456 84 L N -1.030 120.240 121.223 0.078 0.000 2.965 84 L HA 0.211 4.551 4.340 0.000 0.000 0.254 84 L C 0.890 177.805 176.870 0.075 0.000 1.220 84 L CA -0.020 54.883 54.840 0.105 0.000 1.023 84 L CB 0.617 42.755 42.059 0.133 0.000 1.355 84 L HN 0.078 nan 8.230 nan 0.000 0.545 85 S N -1.212 114.523 115.700 0.059 0.000 2.646 85 S HA 0.213 4.683 4.470 0.000 0.000 0.276 85 S C 1.315 175.957 174.600 0.069 0.000 1.222 85 S CA -0.403 57.828 58.200 0.050 0.000 1.014 85 S CB 1.708 64.929 63.200 0.035 0.000 0.991 85 S HN 0.177 nan 8.310 nan 0.000 0.533 86 S N 1.467 117.201 115.700 0.057 0.000 2.481 86 S HA 0.005 4.475 4.470 0.000 0.000 0.231 86 S C 0.335 175.004 174.600 0.115 0.000 0.996 86 S CA 0.352 58.592 58.200 0.067 0.000 0.942 86 S CB -0.248 62.949 63.200 -0.005 0.000 0.768 86 S HN 0.780 nan 8.310 nan 0.000 0.520 87 D N 1.803 122.250 120.400 0.078 0.000 2.316 87 D HA 0.107 4.748 4.640 0.000 0.000 0.245 87 D C 1.011 177.325 176.300 0.023 0.000 1.171 87 D CA -0.434 53.610 54.000 0.073 0.000 0.856 87 D CB 0.549 41.382 40.800 0.054 0.000 1.090 87 D HN 0.327 nan 8.370 nan 0.000 0.476 88 I N 0.961 121.497 120.570 -0.056 0.000 3.564 88 I HA -0.025 4.145 4.170 0.000 0.000 0.294 88 I C 1.236 177.165 176.117 -0.313 0.000 1.289 88 I CA -0.190 60.978 61.300 -0.220 0.000 1.325 88 I CB -0.221 37.543 38.000 -0.394 0.000 1.039 88 I HN 0.093 nan 8.210 nan 0.000 0.474 89 T N 2.175 116.621 114.554 -0.180 0.000 2.597 89 T HA -0.283 4.067 4.350 0.000 0.000 0.267 89 T C 2.139 176.799 174.700 -0.066 0.000 1.053 89 T CA 2.451 64.526 62.100 -0.042 0.000 1.165 89 T CB -0.365 68.559 68.868 0.094 0.000 0.863 89 T HN 0.658 nan 8.240 nan 0.000 0.427 90 A N 0.932 123.725 122.820 -0.046 0.000 1.933 90 A HA -0.082 4.238 4.320 0.000 0.000 0.218 90 A C 2.640 180.190 177.584 -0.057 0.000 1.175 90 A CA 2.011 54.026 52.037 -0.036 0.000 0.628 90 A CB -0.854 18.138 19.000 -0.014 0.000 0.814 90 A HN 0.440 nan 8.150 nan 0.000 0.444 91 S N -0.570 115.084 115.700 -0.077 0.000 2.368 91 S HA -0.118 4.352 4.470 0.000 0.000 0.225 91 S C 1.901 176.412 174.600 -0.149 0.000 1.030 91 S CA 1.403 59.556 58.200 -0.077 0.000 0.999 91 S CB -0.377 62.778 63.200 -0.075 0.000 0.844 91 S HN 0.347 nan 8.310 nan 0.000 0.459 92 V N 2.853 122.625 119.914 -0.237 0.000 2.358 92 V HA -0.160 3.960 4.120 0.000 0.000 0.246 92 V C 2.118 178.036 176.094 -0.293 0.000 1.047 92 V CA 1.518 63.615 62.300 -0.339 0.000 1.035 92 V CB -0.798 30.800 31.823 -0.375 0.000 0.658 92 V HN 0.409 nan 8.190 nan 0.000 0.452 93 N N -0.417 118.174 118.700 -0.181 0.000 2.069 93 N HA -0.202 4.538 4.740 0.000 0.000 0.191 93 N C 1.880 177.322 175.510 -0.114 0.000 1.031 93 N CA 1.881 54.850 53.050 -0.136 0.000 0.852 93 N CB -0.946 37.503 38.487 -0.063 0.000 1.018 93 N HN 0.564 nan 8.380 nan 0.000 0.423 94 c N 0.878 119.430 118.600 -0.079 0.000 2.440 94 c HA 0.175 4.746 4.570 0.000 0.000 0.278 94 c C 2.739 176.766 174.090 -0.106 0.000 1.295 94 c CA 0.907 57.209 56.329 -0.046 0.000 1.738 94 c CB -1.256 41.258 42.510 0.007 0.000 1.987 94 c HN 0.464 nan 8.230 nan 0.000 0.492 95 A N 0.290 123.056 122.820 -0.089 0.000 1.933 95 A HA -0.180 4.140 4.320 0.000 0.000 0.218 95 A C 2.208 179.777 177.584 -0.025 0.000 1.175 95 A CA 1.786 53.854 52.037 0.051 0.000 0.628 95 A CB -0.557 18.392 19.000 -0.085 0.000 0.814 95 A HN 0.767 nan 8.150 nan 0.000 0.444 96 K N -0.529 119.720 120.400 -0.252 0.000 2.097 96 K HA -0.127 4.193 4.320 0.000 0.000 0.205 96 K C 2.163 178.791 176.600 0.047 0.000 1.050 96 K CA 1.533 57.646 56.287 -0.289 0.000 0.938 96 K CB -0.098 32.021 32.500 -0.634 0.000 0.718 96 K HN 0.510 nan 8.250 nan 0.000 0.442 97 K N 1.255 121.653 120.400 -0.003 0.000 2.103 97 K HA -0.044 4.276 4.320 0.000 0.000 0.204 97 K C 1.978 178.576 176.600 -0.004 0.000 1.052 97 K CA 0.794 57.118 56.287 0.063 0.000 0.945 97 K CB 0.060 32.617 32.500 0.094 0.000 0.722 97 K HN 0.018 nan 8.250 nan 0.000 0.443 98 I N 0.431 120.836 120.570 -0.276 0.000 2.142 98 I HA -0.254 3.916 4.170 0.000 0.000 0.240 98 I C 2.222 178.216 176.117 -0.205 0.000 1.078 98 I CA 0.977 61.884 61.300 -0.655 0.000 1.343 98 I CB -0.227 37.071 38.000 -1.170 0.000 1.046 98 I HN 0.038 nan 8.210 nan 0.000 0.405 99 V N -0.034 119.911 119.914 0.052 0.000 3.078 99 V HA -0.167 3.953 4.120 0.000 0.000 0.265 99 V C 2.103 178.322 176.094 0.210 0.000 1.122 99 V CA 1.701 64.115 62.300 0.190 0.000 1.141 99 V CB -0.130 31.953 31.823 0.432 0.000 0.735 99 V HN 0.348 nan 8.190 nan 0.000 0.498 100 S N -0.343 115.474 115.700 0.194 0.000 2.603 100 S HA 0.016 4.486 4.470 0.000 0.000 0.220 100 S C 0.576 175.248 174.600 0.121 0.000 0.967 100 S CA 0.240 58.539 58.200 0.166 0.000 0.920 100 S CB -0.232 63.075 63.200 0.177 0.000 0.773 100 S HN 0.840 nan 8.310 nan 0.000 0.529 101 D N -0.111 120.355 120.400 0.109 0.000 2.348 101 D HA 0.439 5.079 4.640 0.000 0.000 0.249 101 D C 1.499 177.845 176.300 0.076 0.000 1.110 101 D CA 0.029 54.087 54.000 0.097 0.000 0.967 101 D CB 0.757 41.625 40.800 0.113 0.000 1.139 101 D HN -0.002 nan 8.370 nan 0.000 0.466 102 G N 1.147 109.983 108.800 0.060 0.000 2.479 102 G HA2 -0.264 3.697 3.960 0.000 0.000 0.220 102 G HA3 -0.264 3.697 3.960 0.000 0.000 0.220 102 G C 1.164 176.096 174.900 0.054 0.000 1.115 102 G CA 0.305 45.437 45.100 0.053 0.000 0.757 102 G HN 0.539 nan 8.290 nan 0.000 0.560 103 N N 1.219 119.940 118.700 0.035 0.000 2.512 103 N HA 0.024 4.765 4.740 0.000 0.000 0.183 103 N C 1.888 177.419 175.510 0.034 0.000 1.073 103 N CA 0.861 53.924 53.050 0.021 0.000 0.911 103 N CB -0.005 38.464 38.487 -0.029 0.000 0.964 103 N HN 0.419 nan 8.380 nan 0.000 0.447 104 G N 1.875 110.709 108.800 0.057 0.000 2.614 104 G HA2 -0.363 3.597 3.960 0.000 0.000 0.303 104 G HA3 -0.363 3.597 3.960 0.000 0.000 0.303 104 G C 0.787 175.601 174.900 -0.145 0.000 1.270 104 G CA 0.533 45.681 45.100 0.081 0.000 0.988 104 G HN 0.282 nan 8.290 nan 0.000 0.551 105 M N 1.670 120.982 119.600 -0.479 0.000 2.659 105 M HA 0.040 4.520 4.480 0.000 0.000 0.243 105 M C 1.897 177.978 176.300 -0.365 0.000 1.111 105 M CA 0.418 55.249 55.300 -0.782 0.000 1.070 105 M CB -0.333 30.904 32.600 -2.271 0.000 1.525 105 M HN 0.445 nan 8.290 nan 0.000 0.517 106 N N 0.980 119.653 118.700 -0.044 0.000 2.520 106 N HA -0.059 4.681 4.740 0.000 0.000 0.185 106 N C 1.580 177.106 175.510 0.027 0.000 1.068 106 N CA 0.896 54.061 53.050 0.191 0.000 0.911 106 N CB 0.030 38.616 38.487 0.166 0.000 0.961 106 N HN 0.360 nan 8.380 nan 0.000 0.446 107 A N 0.171 122.875 122.820 -0.193 0.000 2.015 107 A HA -0.094 4.226 4.320 0.000 0.000 0.219 107 A C 0.663 177.985 177.584 -0.437 0.000 1.163 107 A CA 0.459 52.242 52.037 -0.423 0.000 0.646 107 A CB -0.186 18.326 19.000 -0.814 0.000 0.806 107 A HN 0.276 nan 8.150 nan 0.000 0.448 108 W N 0.528 121.791 121.300 -0.061 0.000 2.317 108 W HA 0.378 5.038 4.660 0.000 0.000 0.327 108 W C 0.642 177.232 176.519 0.117 0.000 1.036 108 W CA -0.876 56.473 57.345 0.007 0.000 1.419 108 W CB 0.811 30.238 29.460 -0.055 0.000 1.253 108 W HN 0.003 nan 8.180 nan 0.000 0.392 109 V N 3.690 123.729 119.914 0.208 0.000 2.332 109 V HA -0.342 3.778 4.120 0.000 0.000 0.248 109 V C 2.312 178.489 176.094 0.139 0.000 1.055 109 V CA 2.681 65.068 62.300 0.145 0.000 1.038 109 V CB -1.053 30.820 31.823 0.082 0.000 0.651 109 V HN 0.662 nan 8.190 nan 0.000 0.450 110 A N -0.907 122.014 122.820 0.169 0.000 1.902 110 A HA -0.273 4.048 4.320 0.000 0.000 0.217 110 A C 1.955 179.588 177.584 0.081 0.000 1.181 110 A CA 1.862 53.965 52.037 0.110 0.000 0.623 110 A CB -0.892 18.205 19.000 0.162 0.000 0.818 110 A HN 0.755 nan 8.150 nan 0.000 0.443 111 W N 0.617 121.923 121.300 0.009 0.000 2.355 111 W HA -0.180 4.480 4.660 0.000 0.000 0.309 111 W C 2.354 178.832 176.519 -0.068 0.000 1.206 111 W CA 2.004 59.312 57.345 -0.061 0.000 1.284 111 W CB -0.220 29.192 29.460 -0.080 0.000 1.145 111 W HN 0.277 nan 8.180 nan 0.000 0.502 112 R N 0.212 120.750 120.500 0.064 0.000 2.081 112 R HA -0.180 4.160 4.340 0.000 0.000 0.235 112 R C 1.853 177.979 176.300 -0.290 0.000 1.131 112 R CA 2.174 58.164 56.100 -0.183 0.000 0.960 112 R CB -0.643 29.720 30.300 0.105 0.000 0.856 112 R HN 0.390 nan 8.270 nan 0.000 0.436 113 N N -0.957 117.625 118.700 -0.197 0.000 2.333 113 N HA -0.021 4.719 4.740 0.000 0.000 0.178 113 N C 1.144 176.463 175.510 -0.317 0.000 1.018 113 N CA 0.353 53.276 53.050 -0.212 0.000 0.882 113 N CB 0.320 38.724 38.487 -0.138 0.000 0.984 113 N HN 0.030 nan 8.380 nan 0.000 0.434 114 R N -0.685 119.553 120.500 -0.437 0.000 2.419 114 R HA 0.302 4.642 4.340 0.000 0.000 0.235 114 R C 0.865 176.844 176.300 -0.536 0.000 0.899 114 R CA 0.214 55.932 56.100 -0.637 0.000 1.048 114 R CB -0.109 29.409 30.300 -1.304 0.000 1.182 114 R HN 0.274 nan 8.270 nan 0.000 0.544 115 c N 0.245 118.517 118.600 -0.546 0.000 2.426 115 c HA 0.257 4.827 4.570 0.000 0.000 0.436 115 c C 1.165 174.879 174.090 -0.627 0.000 1.380 115 c CA -0.516 55.511 56.329 -0.504 0.000 2.446 115 c CB 0.283 42.477 42.510 -0.527 0.000 2.794 115 c HN 0.229 nan 8.230 nan 0.000 0.559 116 K N 1.294 121.009 120.400 -1.142 0.000 2.466 116 K HA 0.309 4.629 4.320 0.000 0.000 0.278 116 K C 1.089 177.443 176.600 -0.410 0.000 1.048 116 K CA 1.285 57.013 56.287 -0.930 0.000 1.088 116 K CB -0.262 31.520 32.500 -1.197 0.000 0.884 116 K HN 0.704 nan 8.250 nan 0.000 0.478 117 G N 2.410 111.081 108.800 -0.216 0.000 2.195 117 G HA2 -0.281 3.679 3.960 0.000 0.000 0.246 117 G HA3 -0.281 3.679 3.960 0.000 0.000 0.246 117 G C 0.166 175.017 174.900 -0.081 0.000 0.984 117 G CA 0.436 45.463 45.100 -0.121 0.000 0.633 117 G HN 0.839 nan 8.290 nan 0.000 0.525 118 T N -2.098 112.408 114.554 -0.080 0.000 2.923 118 T HA 0.558 4.908 4.350 0.000 0.000 0.281 118 T C -0.130 174.595 174.700 0.042 0.000 0.995 118 T CA 0.270 62.361 62.100 -0.015 0.000 0.985 118 T CB 2.029 70.901 68.868 0.007 0.000 1.114 118 T HN 0.061 nan 8.240 nan 0.000 0.548 119 D N 1.271 121.709 120.400 0.063 0.000 2.545 119 D HA 0.099 4.740 4.640 0.000 0.000 0.227 119 D C 1.684 178.079 176.300 0.158 0.000 1.150 119 D CA -0.329 53.718 54.000 0.079 0.000 1.046 119 D CB -0.483 40.341 40.800 0.040 0.000 1.098 119 D HN 0.516 nan 8.370 nan 0.000 0.502 120 V N 1.372 121.408 119.914 0.203 0.000 2.568 120 V HA -0.261 3.859 4.120 0.000 0.000 0.253 120 V C 2.138 178.431 176.094 0.331 0.000 1.072 120 V CA 1.569 64.073 62.300 0.340 0.000 1.084 120 V CB -0.932 31.044 31.823 0.256 0.000 0.676 120 V HN 0.354 nan 8.190 nan 0.000 0.469 121 Q N 1.611 121.529 119.800 0.197 0.000 2.234 121 Q HA -0.077 4.263 4.340 0.000 0.000 0.206 121 Q C 2.137 178.213 176.000 0.126 0.000 0.980 121 Q CA 2.081 57.976 55.803 0.154 0.000 0.869 121 Q CB -0.814 27.983 28.738 0.098 0.000 0.912 121 Q HN 0.747 nan 8.270 nan 0.000 0.436 122 A N -0.721 122.143 122.820 0.074 0.000 2.024 122 A HA -0.176 4.144 4.320 0.000 0.000 0.220 122 A C 1.527 179.036 177.584 -0.126 0.000 1.164 122 A CA 1.327 53.323 52.037 -0.067 0.000 0.643 122 A CB -1.115 17.782 19.000 -0.172 0.000 0.806 122 A HN 0.677 nan 8.150 nan 0.000 0.451 123 W N -0.292 121.058 121.300 0.083 0.000 2.699 123 W HA 0.072 4.732 4.660 0.000 0.000 0.249 123 W C 1.475 178.040 176.519 0.077 0.000 1.280 123 W CA 0.877 58.281 57.345 0.098 0.000 1.345 123 W CB -0.073 29.465 29.460 0.131 0.000 1.128 123 W HN 0.548 nan 8.180 nan 0.000 0.642 124 I N -3.295 117.405 120.570 0.216 0.000 4.227 124 I HA 0.283 4.453 4.170 0.000 0.000 0.334 124 I C 0.741 176.905 176.117 0.078 0.000 1.341 124 I CA -0.751 60.637 61.300 0.146 0.000 1.123 124 I CB -0.462 37.623 38.000 0.142 0.000 1.097 124 I HN -0.357 nan 8.210 nan 0.000 0.399 125 R N 1.962 122.492 120.500 0.049 0.000 2.594 125 R HA 0.469 4.809 4.340 0.000 0.000 0.272 125 R C 1.051 177.353 176.300 0.003 0.000 1.074 125 R CA 0.550 56.661 56.100 0.018 0.000 1.105 125 R CB 0.318 30.616 30.300 -0.002 0.000 1.008 125 R HN 0.510 nan 8.270 nan 0.000 0.472 126 G N 0.984 109.786 108.800 0.003 0.000 2.147 126 G HA2 -0.265 3.696 3.960 0.000 0.000 0.244 126 G HA3 -0.265 3.696 3.960 0.000 0.000 0.244 126 G C -0.216 174.688 174.900 0.007 0.000 1.005 126 G CA -0.099 45.000 45.100 -0.001 0.000 0.713 126 G HN 0.589 nan 8.290 nan 0.000 0.515 127 c N 0.355 118.965 118.600 0.016 0.000 2.561 127 c HA 0.771 5.341 4.570 0.000 0.000 0.319 127 c C 0.420 174.521 174.090 0.018 0.000 1.198 127 c CA -1.464 54.877 56.329 0.019 0.000 1.665 127 c CB 1.678 44.205 42.510 0.030 0.000 2.258 127 c HN 0.447 nan 8.230 nan 0.000 0.493 128 R N 2.626 123.135 120.500 0.015 0.000 2.210 128 R HA 0.580 4.920 4.340 0.000 0.000 0.338 128 R C -0.567 175.743 176.300 0.017 0.000 1.062 128 R CA 0.128 56.236 56.100 0.014 0.000 0.902 128 R CB 0.079 30.386 30.300 0.010 0.000 1.050 128 R HN 0.666 nan 8.270 nan 0.000 0.461 129 L N 0.000 121.234 121.223 0.019 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 0.021 0.000 0.813 129 L CB 0.000 42.076 42.059 0.028 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502