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 2cds_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 0.000 176.585 176.600 -0.025 0.000 0.988 1 K CA 0.000 56.243 56.287 -0.074 0.000 0.838 1 K CB 0.000 32.374 32.500 -0.209 0.000 1.064 2 V N 5.373 125.259 119.914 -0.046 0.000 2.318 2 V HA 0.386 4.506 4.120 -0.000 0.000 0.271 2 V C -0.152 175.942 176.094 0.000 0.000 1.030 2 V CA -0.506 61.830 62.300 0.061 0.000 0.844 2 V CB 0.086 31.952 31.823 0.072 0.000 1.015 2 V HN 0.554 nan 8.190 nan 0.000 0.460 3 F N 2.575 122.543 119.950 0.029 0.000 2.444 3 F HA 0.544 5.071 4.527 -0.000 0.000 0.331 3 F C 1.322 177.035 175.800 -0.144 0.000 1.167 3 F CA 0.644 58.594 58.000 -0.083 0.000 1.262 3 F CB 0.775 39.668 39.000 -0.177 0.000 1.196 3 F HN 0.532 nan 8.300 nan 0.000 0.583 4 G N 1.346 110.161 108.800 0.025 0.000 2.451 4 G HA2 0.264 4.224 3.960 -0.000 0.000 0.303 4 G HA3 0.264 4.224 3.960 -0.000 0.000 0.303 4 G C 0.633 175.377 174.900 -0.259 0.000 1.166 4 G CA -0.630 44.442 45.100 -0.046 0.000 0.884 4 G HN 0.758 nan 8.290 nan 0.000 0.514 5 R N -0.010 120.352 120.500 -0.230 0.000 2.097 5 R HA -0.143 4.196 4.340 -0.000 0.000 0.236 5 R C 2.327 178.523 176.300 -0.173 0.000 1.135 5 R CA 2.297 58.219 56.100 -0.298 0.000 0.934 5 R CB -0.674 29.696 30.300 0.117 0.000 0.846 5 R HN 0.537 nan 8.270 nan 0.000 0.431 6 c N 0.563 119.131 118.600 -0.053 0.000 2.435 6 c HA -0.027 4.542 4.570 -0.000 0.000 0.279 6 c C 2.552 176.626 174.090 -0.028 0.000 1.321 6 c CA 0.794 57.110 56.329 -0.022 0.000 1.752 6 c CB -0.785 41.727 42.510 0.004 0.000 1.959 6 c HN 0.669 nan 8.230 nan 0.000 0.500 7 E N 0.736 120.930 120.200 -0.011 0.000 2.077 7 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 7 E C 2.054 178.691 176.600 0.061 0.000 0.989 7 E CA 1.191 57.630 56.400 0.065 0.000 0.800 7 E CB -0.204 29.574 29.700 0.129 0.000 0.746 7 E HN 0.504 nan 8.360 nan 0.000 0.452 8 L N 0.934 122.111 121.223 -0.076 0.000 2.056 8 L HA -0.051 4.288 4.340 -0.000 0.000 0.207 8 L C 2.323 179.044 176.870 -0.248 0.000 1.078 8 L CA 2.152 56.769 54.840 -0.372 0.000 0.749 8 L CB -0.789 40.911 42.059 -0.598 0.000 0.901 8 L HN 0.196 nan 8.230 nan 0.000 0.433 9 A N -0.273 122.456 122.820 -0.152 0.000 1.892 9 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 9 A C 2.466 180.014 177.584 -0.059 0.000 1.188 9 A CA 2.195 54.191 52.037 -0.069 0.000 0.631 9 A CB -1.291 17.704 19.000 -0.008 0.000 0.822 9 A HN 0.600 nan 8.150 nan 0.000 0.447 10 A N -0.384 122.408 122.820 -0.047 0.000 1.902 10 A HA 0.180 4.500 4.320 -0.000 0.000 0.217 10 A C 2.513 180.062 177.584 -0.057 0.000 1.181 10 A CA 2.114 54.128 52.037 -0.038 0.000 0.623 10 A CB -1.003 17.987 19.000 -0.016 0.000 0.818 10 A HN 1.094 nan 8.150 nan 0.000 0.443 11 A N -0.561 122.225 122.820 -0.057 0.000 1.898 11 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 11 A C 2.260 179.834 177.584 -0.016 0.000 1.181 11 A CA 1.769 53.787 52.037 -0.032 0.000 0.620 11 A CB -0.525 18.455 19.000 -0.034 0.000 0.819 11 A HN 0.529 nan 8.150 nan 0.000 0.442 12 M N -0.897 118.639 119.600 -0.107 0.000 2.175 12 M HA -0.129 4.351 4.480 -0.000 0.000 0.264 12 M C 2.277 178.499 176.300 -0.131 0.000 1.063 12 M CA 1.918 57.132 55.300 -0.144 0.000 1.119 12 M CB -0.291 32.191 32.600 -0.197 0.000 1.377 12 M HN 0.480 nan 8.290 nan 0.000 0.415 13 K N 0.674 121.015 120.400 -0.098 0.000 2.057 13 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 13 K C 2.133 178.671 176.600 -0.103 0.000 1.049 13 K CA 1.418 57.657 56.287 -0.079 0.000 0.931 13 K CB -0.098 32.375 32.500 -0.045 0.000 0.714 13 K HN 0.154 nan 8.250 nan 0.000 0.440 14 R N -0.369 120.045 120.500 -0.144 0.000 2.120 14 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 14 R C 1.333 177.453 176.300 -0.300 0.000 1.123 14 R CA 1.359 57.324 56.100 -0.225 0.000 0.975 14 R CB -0.086 30.036 30.300 -0.297 0.000 0.866 14 R HN 0.383 nan 8.270 nan 0.000 0.446 15 H N -1.046 117.940 119.070 -0.141 0.000 2.536 15 H HA 0.138 4.694 4.556 -0.001 0.000 0.276 15 H C 0.806 176.007 175.328 -0.210 0.000 1.019 15 H CA 0.850 56.795 56.048 -0.173 0.000 1.159 15 H CB 0.694 30.329 29.762 -0.212 0.000 1.373 15 H HN 0.560 nan 8.280 nan 0.000 0.584 16 G N 1.093 109.833 108.800 -0.101 0.000 2.147 16 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.244 16 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.244 16 G C 1.070 175.873 174.900 -0.161 0.000 1.005 16 G CA 0.364 45.406 45.100 -0.096 0.000 0.713 16 G HN 0.438 nan 8.290 nan 0.000 0.515 17 L N -0.200 120.849 121.223 -0.290 0.000 2.341 17 L HA 0.162 4.501 4.340 -0.000 0.000 0.214 17 L C 1.327 178.092 176.870 -0.175 0.000 1.115 17 L CA 0.327 54.858 54.840 -0.516 0.000 0.820 17 L CB -0.015 41.438 42.059 -1.009 0.000 0.944 17 L HN 0.262 nan 8.230 nan 0.000 0.452 18 D N 1.290 121.672 120.400 -0.029 0.000 2.389 18 D HA -0.044 4.596 4.640 -0.000 0.000 0.263 18 D C 0.443 176.842 176.300 0.165 0.000 1.255 18 D CA 0.598 54.663 54.000 0.108 0.000 0.914 18 D CB -0.108 40.732 40.800 0.066 0.000 1.116 18 D HN 0.186 nan 8.370 nan 0.000 0.502 19 N N 1.663 120.516 118.700 0.255 0.000 2.878 19 N HA -0.315 4.425 4.740 -0.000 0.000 0.247 19 N C -0.781 174.866 175.510 0.229 0.000 1.021 19 N CA 0.115 53.292 53.050 0.211 0.000 0.873 19 N CB -1.450 37.105 38.487 0.113 0.000 1.128 19 N HN 0.475 nan 8.380 nan 0.000 0.571 20 Y N 2.279 122.704 120.300 0.207 0.000 2.650 20 Y HA 0.029 4.578 4.550 -0.000 0.000 0.331 20 Y C 1.098 177.176 175.900 0.297 0.000 1.165 20 Y CA 0.411 58.614 58.100 0.172 0.000 1.473 20 Y CB 0.324 38.817 38.460 0.055 0.000 1.224 20 Y HN 0.027 nan 8.280 nan 0.000 0.533 21 R N 3.842 124.174 120.500 -0.279 0.000 3.758 21 R HA -0.212 4.128 4.340 -0.000 0.000 0.299 21 R C 0.998 177.266 176.300 -0.053 0.000 1.182 21 R CA 1.016 57.041 56.100 -0.126 0.000 0.809 21 R CB -2.162 28.168 30.300 0.050 0.000 1.249 21 R HN 1.456 nan 8.270 nan 0.000 0.497 22 G N -1.485 107.285 108.800 -0.050 0.000 2.176 22 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.253 22 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.253 22 G C -0.259 174.516 174.900 -0.207 0.000 0.979 22 G CA 0.408 45.417 45.100 -0.152 0.000 0.641 22 G HN 0.345 nan 8.290 nan 0.000 0.530 23 Y N 2.444 122.814 120.300 0.117 0.000 2.385 23 Y HA 0.532 5.082 4.550 -0.001 0.000 0.341 23 Y C 1.233 177.255 175.900 0.204 0.000 0.965 23 Y CA -0.302 57.843 58.100 0.075 0.000 1.180 23 Y CB 1.181 39.560 38.460 -0.136 0.000 1.139 23 Y HN 0.365 nan 8.280 nan 0.000 0.502 24 S N 2.318 118.172 115.700 0.257 0.000 2.576 24 S HA -0.026 4.444 4.470 -0.000 0.000 0.272 24 S C 1.185 175.986 174.600 0.334 0.000 1.352 24 S CA -0.738 57.611 58.200 0.249 0.000 1.021 24 S CB 0.761 64.066 63.200 0.175 0.000 0.887 24 S HN 0.752 nan 8.310 nan 0.000 0.542 25 L N 2.794 124.199 121.223 0.304 0.000 2.081 25 L HA 0.015 4.354 4.340 -0.000 0.000 0.212 25 L C 2.475 179.516 176.870 0.285 0.000 1.080 25 L CA 2.428 57.459 54.840 0.319 0.000 0.754 25 L CB -1.545 40.621 42.059 0.178 0.000 0.893 25 L HN 1.022 nan 8.230 nan 0.000 0.433 26 G N -1.325 107.621 108.800 0.242 0.000 2.450 26 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.220 26 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.220 26 G C 1.403 176.436 174.900 0.222 0.000 1.130 26 G CA 1.135 46.395 45.100 0.267 0.000 0.760 26 G HN 0.531 nan 8.290 nan 0.000 0.557 27 N N -0.154 118.643 118.700 0.162 0.000 2.142 27 N HA -0.093 4.647 4.740 -0.000 0.000 0.186 27 N C 1.822 177.209 175.510 -0.204 0.000 1.023 27 N CA 1.365 54.447 53.050 0.054 0.000 0.852 27 N CB -0.256 38.188 38.487 -0.072 0.000 0.998 27 N HN 0.619 nan 8.380 nan 0.000 0.424 28 W N 0.334 121.575 121.300 -0.097 0.000 2.388 28 W HA -0.011 4.649 4.660 0.000 0.000 0.294 28 W C 2.001 178.391 176.519 -0.214 0.000 1.212 28 W CA 0.224 57.424 57.345 -0.242 0.000 1.271 28 W CB -0.638 28.688 29.460 -0.224 0.000 1.126 28 W HN -0.143 nan 8.180 nan 0.000 0.535 29 V N -0.555 119.408 119.914 0.081 0.000 2.453 29 V HA -0.304 3.815 4.120 -0.000 0.000 0.247 29 V C 2.156 178.103 176.094 -0.245 0.000 1.048 29 V CA 1.662 63.974 62.300 0.020 0.000 1.049 29 V CB -1.128 30.765 31.823 0.116 0.000 0.672 29 V HN 0.418 nan 8.190 nan 0.000 0.457 30 c N 0.508 118.841 118.600 -0.445 0.000 2.429 30 c HA -0.095 4.475 4.570 -0.000 0.000 0.277 30 c C 3.089 176.877 174.090 -0.504 0.000 1.262 30 c CA 0.922 56.699 56.329 -0.919 0.000 1.733 30 c CB -1.159 41.046 42.510 -0.508 0.000 2.010 30 c HN 0.575 nan 8.230 nan 0.000 0.483 31 A N 0.400 123.088 122.820 -0.220 0.000 1.877 31 A HA 0.098 4.417 4.320 -0.000 0.000 0.216 31 A C 2.491 179.936 177.584 -0.232 0.000 1.186 31 A CA 2.284 54.224 52.037 -0.162 0.000 0.620 31 A CB -1.225 17.562 19.000 -0.355 0.000 0.822 31 A HN 0.842 nan 8.150 nan 0.000 0.443 32 A N 0.043 122.724 122.820 -0.232 0.000 1.902 32 A HA -0.172 4.147 4.320 -0.000 0.000 0.217 32 A C 2.064 179.460 177.584 -0.315 0.000 1.181 32 A CA 2.473 54.423 52.037 -0.145 0.000 0.623 32 A CB -0.463 18.556 19.000 0.032 0.000 0.818 32 A HN 0.497 nan 8.150 nan 0.000 0.443 33 K N -0.262 119.736 120.400 -0.670 0.000 2.020 33 K HA -0.125 4.195 4.320 -0.000 0.000 0.212 33 K C 1.332 177.383 176.600 -0.915 0.000 1.050 33 K CA 2.141 57.603 56.287 -1.375 0.000 0.929 33 K CB -0.726 30.680 32.500 -1.824 0.000 0.714 33 K HN 0.470 nan 8.250 nan 0.000 0.443 34 F N 0.327 120.038 119.950 -0.398 0.000 2.743 34 F HA 0.116 4.643 4.527 -0.000 0.000 0.297 34 F C 2.057 177.778 175.800 -0.131 0.000 1.131 34 F CA -0.060 57.804 58.000 -0.226 0.000 1.426 34 F CB 0.292 39.189 39.000 -0.172 0.000 1.116 34 F HN 0.061 nan 8.300 nan 0.000 0.583 35 E N -0.123 120.079 120.200 0.003 0.000 2.102 35 E HA -0.050 4.299 4.350 -0.000 0.000 0.190 35 E C 1.906 178.519 176.600 0.021 0.000 0.971 35 E CA 1.452 57.881 56.400 0.049 0.000 0.821 35 E CB -0.045 29.686 29.700 0.053 0.000 0.777 35 E HN 0.341 nan 8.360 nan 0.000 0.460 36 S N -0.797 114.880 115.700 -0.038 0.000 2.787 36 S HA 0.099 4.569 4.470 -0.000 0.000 0.255 36 S C 0.430 174.996 174.600 -0.057 0.000 1.051 36 S CA 0.277 58.469 58.200 -0.013 0.000 1.124 36 S CB 0.187 63.408 63.200 0.036 0.000 1.104 36 S HN 0.118 nan 8.310 nan 0.000 0.623 37 N N 1.024 119.598 118.700 -0.211 0.000 2.754 37 N HA -0.224 4.516 4.740 -0.000 0.000 0.248 37 N C -0.368 175.039 175.510 -0.172 0.000 1.093 37 N CA 0.910 53.764 53.050 -0.328 0.000 0.699 37 N CB -2.361 36.047 38.487 -0.131 0.000 1.016 37 N HN 0.543 nan 8.380 nan 0.000 0.552 38 F N -3.970 115.962 119.950 -0.030 0.000 2.953 38 F HA -0.268 4.259 4.527 -0.000 0.000 0.292 38 F C 0.759 176.629 175.800 0.116 0.000 0.747 38 F CA 0.801 58.822 58.000 0.035 0.000 1.222 38 F CB -2.137 36.905 39.000 0.070 0.000 1.457 38 F HN 0.461 nan 8.300 nan 0.000 0.383 39 N N 0.985 119.820 118.700 0.225 0.000 2.426 39 N HA 0.276 5.015 4.740 -0.000 0.000 0.257 39 N C 1.204 176.811 175.510 0.162 0.000 1.002 39 N CA 0.651 53.805 53.050 0.174 0.000 0.942 39 N CB 1.203 39.753 38.487 0.104 0.000 1.112 39 N HN 0.221 nan 8.380 nan 0.000 0.499 40 T N 0.780 115.448 114.554 0.190 0.000 2.962 40 T HA -0.124 4.226 4.350 -0.000 0.000 0.270 40 T C 0.942 175.718 174.700 0.126 0.000 1.088 40 T CA 1.206 63.407 62.100 0.167 0.000 1.127 40 T CB -0.068 68.916 68.868 0.194 0.000 0.883 40 T HN 0.587 nan 8.240 nan 0.000 0.493 41 Q N 0.742 120.605 119.800 0.105 0.000 2.280 41 Q HA 0.481 4.821 4.340 -0.000 0.000 0.201 41 Q C 0.744 176.791 176.000 0.078 0.000 0.890 41 Q CA -0.257 55.601 55.803 0.091 0.000 0.947 41 Q CB 0.261 29.041 28.738 0.070 0.000 1.081 41 Q HN 0.682 nan 8.270 nan 0.000 0.502 42 A N 1.850 124.714 122.820 0.073 0.000 2.511 42 A HA 0.288 4.607 4.320 -0.000 0.000 0.242 42 A C 0.396 177.988 177.584 0.013 0.000 1.069 42 A CA 0.296 52.359 52.037 0.043 0.000 0.763 42 A CB 0.127 19.154 19.000 0.044 0.000 1.001 42 A HN 0.226 nan 8.150 nan 0.000 0.498 43 T N 0.441 114.970 114.554 -0.041 0.000 2.912 43 T HA 0.692 5.042 4.350 -0.000 0.000 0.299 43 T C -1.013 173.606 174.700 -0.135 0.000 1.052 43 T CA -1.060 60.943 62.100 -0.162 0.000 0.996 43 T CB 1.526 70.273 68.868 -0.203 0.000 1.070 43 T HN 0.565 nan 8.240 nan 0.000 0.465 44 N N 1.161 119.753 118.700 -0.179 0.000 2.425 44 N HA 0.369 5.109 4.740 -0.000 0.000 0.289 44 N C -1.226 174.215 175.510 -0.115 0.000 1.074 44 N CA -0.706 52.283 53.050 -0.103 0.000 0.905 44 N CB 3.059 41.519 38.487 -0.045 0.000 1.586 44 N HN 0.693 nan 8.380 nan 0.000 0.490 45 R N 1.587 122.039 120.500 -0.079 0.000 2.410 45 R HA 0.355 4.695 4.340 -0.000 0.000 0.288 45 R C -0.458 175.827 176.300 -0.025 0.000 1.051 45 R CA -0.243 55.822 56.100 -0.057 0.000 1.021 45 R CB 0.438 30.714 30.300 -0.041 0.000 1.032 45 R HN 0.457 nan 8.270 nan 0.000 0.481 46 N N 1.004 119.697 118.700 -0.011 0.000 2.443 46 N HA 0.107 4.847 4.740 -0.000 0.000 0.293 46 N C 0.425 175.937 175.510 0.002 0.000 1.159 46 N CA -0.013 53.040 53.050 0.004 0.000 0.904 46 N CB 1.714 40.213 38.487 0.020 0.000 1.214 46 N HN 0.788 nan 8.380 nan 0.000 0.513 47 T N -2.412 112.145 114.554 0.006 0.000 2.803 47 T HA -0.215 4.134 4.350 -0.000 0.000 0.269 47 T C 0.937 175.636 174.700 -0.000 0.000 1.052 47 T CA 1.394 63.495 62.100 0.003 0.000 1.136 47 T CB -0.285 68.586 68.868 0.005 0.000 0.864 47 T HN 0.627 nan 8.240 nan 0.000 0.467 48 D N 1.175 121.575 120.400 0.001 0.000 2.363 48 D HA 0.186 4.826 4.640 -0.000 0.000 0.226 48 D C 1.695 177.984 176.300 -0.018 0.000 1.020 48 D CA 0.743 54.737 54.000 -0.009 0.000 0.892 48 D CB -0.751 40.044 40.800 -0.008 0.000 0.900 48 D HN 0.663 nan 8.370 nan 0.000 0.531 49 G N 0.040 108.833 108.800 -0.011 0.000 2.213 49 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.236 49 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.236 49 G C 0.482 175.379 174.900 -0.005 0.000 0.991 49 G CA 0.403 45.496 45.100 -0.012 0.000 0.629 49 G HN 0.813 nan 8.290 nan 0.000 0.517 50 S N -0.263 115.434 115.700 -0.004 0.000 2.634 50 S HA 0.746 5.216 4.470 -0.000 0.000 0.261 50 S C 0.010 174.629 174.600 0.032 0.000 1.271 50 S CA 0.772 58.983 58.200 0.020 0.000 0.985 50 S CB 1.955 65.162 63.200 0.011 0.000 0.968 50 S HN 0.773 nan 8.310 nan 0.000 0.568 51 T N 1.132 115.730 114.554 0.074 0.000 2.909 51 T HA 0.481 4.830 4.350 -0.000 0.000 0.299 51 T C -1.694 172.972 174.700 -0.057 0.000 1.073 51 T CA -0.755 61.307 62.100 -0.063 0.000 0.999 51 T CB 1.475 70.219 68.868 -0.206 0.000 1.098 51 T HN 0.634 nan 8.240 nan 0.000 0.477 52 D N 1.411 121.706 120.400 -0.176 0.000 2.168 52 D HA 0.461 5.100 4.640 -0.000 0.000 0.246 52 D C -0.952 175.229 176.300 -0.199 0.000 1.050 52 D CA -0.052 53.937 54.000 -0.018 0.000 0.857 52 D CB 1.181 42.008 40.800 0.046 0.000 1.169 52 D HN 0.401 nan 8.370 nan 0.000 0.453 53 Y N 0.075 120.441 120.300 0.110 0.000 2.462 53 Y HA 0.530 5.079 4.550 -0.000 0.000 0.346 53 Y C 1.071 177.028 175.900 0.095 0.000 0.976 53 Y CA -0.540 57.616 58.100 0.093 0.000 1.044 53 Y CB 2.192 40.702 38.460 0.083 0.000 1.230 53 Y HN 0.651 nan 8.280 nan 0.000 0.455 54 G N 1.567 110.505 108.800 0.230 0.000 2.725 54 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.220 54 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.220 54 G C 0.536 175.508 174.900 0.121 0.000 1.357 54 G CA -0.124 45.073 45.100 0.162 0.000 0.866 54 G HN 0.889 nan 8.290 nan 0.000 0.548 55 I N -0.313 120.314 120.570 0.094 0.000 2.423 55 I HA 0.003 4.173 4.170 -0.000 0.000 0.254 55 I C 2.005 178.141 176.117 0.033 0.000 1.151 55 I CA 1.509 62.849 61.300 0.066 0.000 1.421 55 I CB -0.129 37.891 38.000 0.033 0.000 1.079 55 I HN 0.383 nan 8.210 nan 0.000 0.431 56 L N 0.353 121.609 121.223 0.055 0.000 2.857 56 L HA 0.185 4.524 4.340 -0.000 0.000 0.249 56 L C 0.049 177.095 176.870 0.293 0.000 1.172 56 L CA -0.162 54.715 54.840 0.062 0.000 0.980 56 L CB 0.180 42.237 42.059 -0.003 0.000 1.299 56 L HN 0.196 nan 8.230 nan 0.000 0.535 57 Q N 1.207 121.143 119.800 0.227 0.000 2.443 57 Q HA -0.185 4.155 4.340 -0.000 0.000 0.337 57 Q C -0.170 176.010 176.000 0.300 0.000 1.401 57 Q CA 0.986 56.933 55.803 0.240 0.000 0.943 57 Q CB -1.622 27.242 28.738 0.210 0.000 1.177 57 Q HN 0.502 nan 8.270 nan 0.000 0.394 58 I N 1.088 121.842 120.570 0.307 0.000 2.496 58 I HA 0.056 4.226 4.170 -0.000 0.000 0.285 58 I C 1.302 177.638 176.117 0.365 0.000 1.080 58 I CA -0.012 61.460 61.300 0.287 0.000 1.404 58 I CB 0.553 38.687 38.000 0.223 0.000 1.403 58 I HN 0.173 nan 8.210 nan 0.000 0.539 59 N N 3.919 122.861 118.700 0.403 0.000 2.514 59 N HA 0.007 4.747 4.740 -0.000 0.000 0.277 59 N C 0.955 176.692 175.510 0.378 0.000 1.126 59 N CA -0.073 53.210 53.050 0.388 0.000 0.978 59 N CB 1.309 40.005 38.487 0.349 0.000 1.106 59 N HN 0.706 nan 8.380 nan 0.000 0.461 60 S N 3.320 119.194 115.700 0.290 0.000 2.561 60 S HA -0.054 4.415 4.470 -0.000 0.000 0.225 60 S C 1.668 176.262 174.600 -0.010 0.000 0.977 60 S CA 0.261 58.561 58.200 0.167 0.000 0.926 60 S CB 0.014 63.345 63.200 0.219 0.000 0.769 60 S HN 0.688 nan 8.310 nan 0.000 0.533 61 R N -0.526 119.921 120.500 -0.089 0.000 2.148 61 R HA 0.029 4.369 4.340 -0.000 0.000 0.223 61 R C 0.966 176.829 176.300 -0.728 0.000 1.088 61 R CA 1.521 57.364 56.100 -0.427 0.000 0.985 61 R CB -0.026 29.963 30.300 -0.518 0.000 0.880 61 R HN 0.637 nan 8.270 nan 0.000 0.451 62 W N -2.803 118.307 121.300 -0.317 0.000 3.520 62 W HA 0.232 4.892 4.660 -0.000 0.000 0.223 62 W C 1.130 177.198 176.519 -0.753 0.000 1.110 62 W CA -0.762 56.175 57.345 -0.680 0.000 1.552 62 W CB -0.215 28.543 29.460 -1.170 0.000 0.775 62 W HN -0.016 nan 8.180 nan 0.000 0.794 63 W N 0.395 121.820 121.300 0.210 0.000 2.762 63 W HA 0.256 4.916 4.660 -0.001 0.000 0.265 63 W C 0.878 177.429 176.519 0.054 0.000 1.263 63 W CA 0.245 57.662 57.345 0.120 0.000 1.411 63 W CB -0.227 29.297 29.460 0.107 0.000 1.065 63 W HN -0.284 nan 8.180 nan 0.000 0.609 64 c N -0.923 117.793 118.600 0.193 0.000 3.236 64 c HA 0.667 5.237 4.570 -0.000 0.000 0.312 64 c C -0.709 173.374 174.090 -0.013 0.000 1.374 64 c CA -1.397 54.973 56.329 0.068 0.000 1.455 64 c CB 1.015 43.535 42.510 0.016 0.000 1.834 64 c HN 0.160 nan 8.230 nan 0.000 0.460 65 N N 0.711 119.380 118.700 -0.052 0.000 2.424 65 N HA 0.514 5.253 4.740 -0.000 0.000 0.271 65 N C -0.050 175.400 175.510 -0.101 0.000 0.985 65 N CA -0.110 52.902 53.050 -0.064 0.000 0.921 65 N CB 1.074 39.533 38.487 -0.046 0.000 1.149 65 N HN 0.850 nan 8.380 nan 0.000 0.492 66 D N 2.182 122.536 120.400 -0.077 0.000 2.469 66 D HA 0.192 4.832 4.640 -0.000 0.000 0.215 66 D C 1.031 177.324 176.300 -0.012 0.000 1.154 66 D CA 0.064 54.025 54.000 -0.064 0.000 0.832 66 D CB -0.359 40.438 40.800 -0.005 0.000 1.008 66 D HN 0.700 nan 8.370 nan 0.000 0.506 67 G N 2.170 110.958 108.800 -0.021 0.000 2.175 67 G HA2 -0.384 3.575 3.960 -0.000 0.000 0.265 67 G HA3 -0.384 3.575 3.960 -0.000 0.000 0.265 67 G C 0.773 175.670 174.900 -0.006 0.000 0.979 67 G CA 0.618 45.709 45.100 -0.014 0.000 0.663 67 G HN 0.682 nan 8.290 nan 0.000 0.533 68 R N -1.325 119.176 120.500 0.003 0.000 2.582 68 R HA 0.383 4.722 4.340 -0.000 0.000 0.453 68 R C -0.477 175.821 176.300 -0.004 0.000 0.969 68 R CA 0.158 56.261 56.100 0.005 0.000 1.113 68 R CB -0.067 30.248 30.300 0.024 0.000 1.507 68 R HN 0.149 nan 8.270 nan 0.000 0.587 69 T N 2.661 117.201 114.554 -0.023 0.000 3.060 69 T HA 0.339 4.688 4.350 -0.000 0.000 0.367 69 T C -2.659 171.991 174.700 -0.083 0.000 1.229 69 T CA -1.486 60.583 62.100 -0.050 0.000 1.104 69 T CB 1.635 70.470 68.868 -0.055 0.000 1.083 69 T HN 0.019 nan 8.240 nan 0.000 0.524 70 P HA 0.185 nan 4.420 nan 0.000 0.261 70 P C 1.067 178.297 177.300 -0.117 0.000 1.173 70 P CA 0.827 63.879 63.100 -0.081 0.000 0.760 70 P CB 0.219 31.881 31.700 -0.063 0.000 0.783 71 G N 2.213 110.945 108.800 -0.113 0.000 2.305 71 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.287 71 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.287 71 G C 0.289 175.057 174.900 -0.221 0.000 1.036 71 G CA 0.366 45.382 45.100 -0.140 0.000 0.887 71 G HN 0.759 nan 8.290 nan 0.000 0.505 72 S N -1.344 114.219 115.700 -0.229 0.000 2.722 72 S HA 0.868 5.337 4.470 -0.000 0.000 0.292 72 S C 0.346 174.787 174.600 -0.264 0.000 1.135 72 S CA -0.916 57.081 58.200 -0.339 0.000 1.003 72 S CB 2.083 65.109 63.200 -0.290 0.000 1.067 72 S HN 0.566 nan 8.310 nan 0.000 0.546 73 R N 0.319 120.635 120.500 -0.307 0.000 2.782 73 R HA 0.491 4.830 4.340 -0.000 0.000 0.258 73 R C -0.750 175.483 176.300 -0.113 0.000 1.055 73 R CA -0.809 55.194 56.100 -0.162 0.000 1.065 73 R CB 0.462 30.706 30.300 -0.094 0.000 1.172 73 R HN 0.712 nan 8.270 nan 0.000 0.510 74 N N 1.467 120.137 118.700 -0.050 0.000 2.723 74 N HA 0.146 4.886 4.740 -0.000 0.000 0.290 74 N C 0.367 175.905 175.510 0.047 0.000 1.882 74 N CA -0.065 52.985 53.050 0.001 0.000 0.851 74 N CB 0.274 38.758 38.487 -0.004 0.000 1.234 74 N HN 0.594 nan 8.380 nan 0.000 0.491 75 L N -0.773 120.484 121.223 0.056 0.000 2.127 75 L HA -0.140 4.199 4.340 -0.000 0.000 0.211 75 L C 1.435 178.447 176.870 0.236 0.000 1.089 75 L CA 0.968 55.887 54.840 0.132 0.000 0.757 75 L CB -0.257 41.843 42.059 0.068 0.000 0.899 75 L HN 0.454 nan 8.230 nan 0.000 0.434 76 c N -0.237 118.533 118.600 0.283 0.000 2.626 76 c HA 0.114 4.683 4.570 -0.000 0.000 0.266 76 c C 0.937 175.093 174.090 0.110 0.000 1.317 76 c CA -0.688 55.766 56.329 0.208 0.000 1.716 76 c CB -1.481 41.158 42.510 0.216 0.000 1.819 76 c HN 0.584 nan 8.230 nan 0.000 0.578 77 N N 1.770 120.524 118.700 0.089 0.000 2.696 77 N HA -0.187 4.552 4.740 -0.000 0.000 0.256 77 N C -0.654 174.873 175.510 0.029 0.000 1.031 77 N CA 1.559 54.638 53.050 0.047 0.000 0.730 77 N CB -1.265 37.246 38.487 0.040 0.000 0.894 77 N HN 0.791 nan 8.380 nan 0.000 0.544 78 I N -4.311 116.273 120.570 0.024 0.000 2.908 78 I HA 0.609 4.779 4.170 -0.000 0.000 0.300 78 I C -2.858 173.244 176.117 -0.025 0.000 1.385 78 I CA -2.127 59.173 61.300 0.001 0.000 1.004 78 I CB 2.911 40.912 38.000 0.003 0.000 1.309 78 I HN -0.271 nan 8.210 nan 0.000 0.449 79 P HA 0.176 nan 4.420 nan 0.000 0.279 79 P C 0.490 177.707 177.300 -0.138 0.000 1.239 79 P CA -0.185 62.867 63.100 -0.081 0.000 0.789 79 P CB 1.531 33.194 31.700 -0.062 0.000 0.933 80 c N 1.805 120.248 118.600 -0.262 0.000 2.410 80 c HA -0.135 4.434 4.570 -0.000 0.000 0.281 80 c C 2.949 176.805 174.090 -0.390 0.000 1.318 80 c CA 1.833 57.864 56.329 -0.496 0.000 1.776 80 c CB -1.943 39.845 42.510 -1.203 0.000 1.942 80 c HN 0.717 nan 8.230 nan 0.000 0.508 81 S N 1.782 117.339 115.700 -0.239 0.000 2.419 81 S HA -0.088 4.382 4.470 -0.000 0.000 0.233 81 S C 1.887 176.468 174.600 -0.031 0.000 1.016 81 S CA 1.266 59.418 58.200 -0.080 0.000 0.974 81 S CB -0.471 62.706 63.200 -0.037 0.000 0.786 81 S HN 0.656 nan 8.310 nan 0.000 0.492 82 A N 1.684 124.475 122.820 -0.048 0.000 2.067 82 A HA 0.239 4.559 4.320 -0.000 0.000 0.219 82 A C 2.087 179.668 177.584 -0.005 0.000 1.158 82 A CA 0.936 52.961 52.037 -0.021 0.000 0.661 82 A CB -0.707 18.277 19.000 -0.026 0.000 0.801 82 A HN 0.590 nan 8.150 nan 0.000 0.452 83 L N -0.836 120.386 121.223 -0.001 0.000 2.599 83 L HA 0.084 4.424 4.340 -0.000 0.000 0.230 83 L C 1.385 178.306 176.870 0.084 0.000 1.141 83 L CA 0.189 55.054 54.840 0.041 0.000 0.877 83 L CB -0.174 41.928 42.059 0.071 0.000 1.009 83 L HN 0.344 nan 8.230 nan 0.000 0.447 84 L N -1.659 119.615 121.223 0.085 0.000 2.640 84 L HA 0.151 4.491 4.340 -0.000 0.000 0.230 84 L C 1.349 178.268 176.870 0.082 0.000 1.123 84 L CA -0.170 54.734 54.840 0.107 0.000 0.900 84 L CB 0.239 42.374 42.059 0.127 0.000 1.146 84 L HN 0.086 nan 8.230 nan 0.000 0.484 85 S N 0.117 115.853 115.700 0.060 0.000 2.576 85 S HA -0.025 4.444 4.470 -0.000 0.000 0.272 85 S C 1.531 176.179 174.600 0.079 0.000 1.352 85 S CA 0.221 58.452 58.200 0.052 0.000 1.021 85 S CB 1.035 64.254 63.200 0.031 0.000 0.887 85 S HN 0.394 nan 8.310 nan 0.000 0.542 86 S N 1.438 117.179 115.700 0.068 0.000 2.481 86 S HA -0.000 4.469 4.470 -0.000 0.000 0.231 86 S C 0.413 175.104 174.600 0.152 0.000 0.996 86 S CA 0.243 58.495 58.200 0.087 0.000 0.942 86 S CB -0.230 62.972 63.200 0.003 0.000 0.768 86 S HN 0.775 nan 8.310 nan 0.000 0.520 87 D N 2.143 122.601 120.400 0.097 0.000 2.347 87 D HA 0.173 4.813 4.640 -0.000 0.000 0.235 87 D C 1.119 177.434 176.300 0.025 0.000 1.149 87 D CA -0.571 53.478 54.000 0.083 0.000 0.850 87 D CB 0.895 41.720 40.800 0.041 0.000 1.061 87 D HN 0.464 nan 8.370 nan 0.000 0.487 88 I N 1.058 121.618 120.570 -0.015 0.000 3.444 88 I HA -0.058 4.112 4.170 -0.000 0.000 0.287 88 I C 1.295 177.216 176.117 -0.327 0.000 1.302 88 I CA -0.075 61.129 61.300 -0.159 0.000 1.368 88 I CB -0.233 37.617 38.000 -0.250 0.000 1.048 88 I HN 0.094 nan 8.210 nan 0.000 0.487 89 T N 2.079 116.404 114.554 -0.381 0.000 2.624 89 T HA -0.277 4.073 4.350 -0.000 0.000 0.268 89 T C 2.156 176.699 174.700 -0.261 0.000 1.041 89 T CA 2.295 64.130 62.100 -0.440 0.000 1.159 89 T CB -0.378 68.358 68.868 -0.221 0.000 0.863 89 T HN 0.662 nan 8.240 nan 0.000 0.434 90 A N 1.055 123.783 122.820 -0.152 0.000 1.902 90 A HA -0.105 4.214 4.320 -0.000 0.000 0.217 90 A C 2.654 180.174 177.584 -0.106 0.000 1.181 90 A CA 2.077 54.054 52.037 -0.100 0.000 0.623 90 A CB -0.948 18.020 19.000 -0.053 0.000 0.818 90 A HN 0.441 nan 8.150 nan 0.000 0.443 91 S N -0.568 115.065 115.700 -0.113 0.000 2.368 91 S HA -0.134 4.336 4.470 -0.000 0.000 0.225 91 S C 1.928 176.430 174.600 -0.164 0.000 1.030 91 S CA 1.470 59.613 58.200 -0.094 0.000 0.999 91 S CB -0.450 62.703 63.200 -0.079 0.000 0.844 91 S HN 0.352 nan 8.310 nan 0.000 0.459 92 V N 2.607 122.361 119.914 -0.267 0.000 2.295 92 V HA -0.224 3.895 4.120 -0.000 0.000 0.246 92 V C 1.891 177.789 176.094 -0.326 0.000 1.049 92 V CA 1.799 63.882 62.300 -0.360 0.000 1.024 92 V CB -0.960 30.592 31.823 -0.451 0.000 0.648 92 V HN 0.519 nan 8.190 nan 0.000 0.447 93 N N -0.881 117.669 118.700 -0.249 0.000 2.149 93 N HA -0.235 4.504 4.740 -0.000 0.000 0.188 93 N C 1.907 177.328 175.510 -0.149 0.000 1.019 93 N CA 1.571 54.507 53.050 -0.191 0.000 0.857 93 N CB -0.292 38.121 38.487 -0.123 0.000 0.997 93 N HN 0.517 nan 8.380 nan 0.000 0.426 94 c N 0.856 119.385 118.600 -0.118 0.000 2.457 94 c HA 0.128 4.697 4.570 -0.000 0.000 0.278 94 c C 2.906 176.899 174.090 -0.162 0.000 1.309 94 c CA 0.753 57.025 56.329 -0.094 0.000 1.735 94 c CB -1.133 41.355 42.510 -0.037 0.000 1.992 94 c HN 0.467 nan 8.230 nan 0.000 0.493 95 A N 0.381 123.133 122.820 -0.112 0.000 1.940 95 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 95 A C 2.196 179.776 177.584 -0.006 0.000 1.176 95 A CA 1.858 53.919 52.037 0.040 0.000 0.631 95 A CB -0.587 18.405 19.000 -0.014 0.000 0.814 95 A HN 0.759 nan 8.150 nan 0.000 0.446 96 K N -0.227 120.043 120.400 -0.217 0.000 2.097 96 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 96 K C 2.010 178.632 176.600 0.037 0.000 1.049 96 K CA 1.609 57.755 56.287 -0.234 0.000 0.933 96 K CB -0.137 32.044 32.500 -0.532 0.000 0.717 96 K HN 0.467 nan 8.250 nan 0.000 0.442 97 K N 0.567 120.939 120.400 -0.047 0.000 2.062 97 K HA -0.027 4.292 4.320 -0.000 0.000 0.205 97 K C 2.111 178.639 176.600 -0.119 0.000 1.051 97 K CA 0.978 57.259 56.287 -0.011 0.000 0.941 97 K CB -0.057 32.455 32.500 0.020 0.000 0.719 97 K HN 0.091 nan 8.250 nan 0.000 0.440 98 I N 0.608 120.937 120.570 -0.402 0.000 2.142 98 I HA -0.250 3.920 4.170 -0.000 0.000 0.240 98 I C 2.343 178.337 176.117 -0.206 0.000 1.078 98 I CA 0.994 61.906 61.300 -0.647 0.000 1.343 98 I CB -0.286 37.132 38.000 -0.970 0.000 1.046 98 I HN -0.031 nan 8.210 nan 0.000 0.405 99 V N -0.044 119.900 119.914 0.050 0.000 2.913 99 V HA -0.185 3.934 4.120 -0.000 0.000 0.260 99 V C 2.222 178.420 176.094 0.173 0.000 1.098 99 V CA 1.884 64.287 62.300 0.171 0.000 1.121 99 V CB -0.102 31.977 31.823 0.426 0.000 0.714 99 V HN 0.360 nan 8.190 nan 0.000 0.487 100 S N -0.577 115.223 115.700 0.167 0.000 2.522 100 S HA -0.003 4.466 4.470 -0.000 0.000 0.227 100 S C 0.797 175.449 174.600 0.087 0.000 0.986 100 S CA 0.119 58.402 58.200 0.138 0.000 0.929 100 S CB -0.271 63.020 63.200 0.152 0.000 0.769 100 S HN 0.717 nan 8.310 nan 0.000 0.529 101 D N 0.782 121.223 120.400 0.068 0.000 2.341 101 D HA 0.176 4.816 4.640 -0.000 0.000 0.245 101 D C 1.512 177.833 176.300 0.035 0.000 1.106 101 D CA 0.220 54.253 54.000 0.056 0.000 0.905 101 D CB 1.337 42.178 40.800 0.069 0.000 1.202 101 D HN 0.176 nan 8.370 nan 0.000 0.426 102 G N 3.281 112.095 108.800 0.023 0.000 2.717 102 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.224 102 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.224 102 G C 1.159 176.075 174.900 0.026 0.000 1.088 102 G CA 0.596 45.708 45.100 0.020 0.000 0.734 102 G HN 0.602 nan 8.290 nan 0.000 0.616 103 N N 1.010 119.717 118.700 0.012 0.000 2.336 103 N HA 0.139 4.879 4.740 -0.000 0.000 0.189 103 N C 1.707 177.237 175.510 0.034 0.000 1.113 103 N CA 0.738 53.800 53.050 0.021 0.000 0.858 103 N CB 0.507 38.989 38.487 -0.009 0.000 0.970 103 N HN 0.459 nan 8.380 nan 0.000 0.471 104 G N 2.103 110.924 108.800 0.035 0.000 2.582 104 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.288 104 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.288 104 G C 0.793 175.589 174.900 -0.173 0.000 1.247 104 G CA 0.331 45.449 45.100 0.029 0.000 0.972 104 G HN 0.237 nan 8.290 nan 0.000 0.557 105 M N 0.900 120.164 119.600 -0.560 0.000 2.686 105 M HA 0.006 4.486 4.480 -0.000 0.000 0.246 105 M C 2.050 178.250 176.300 -0.167 0.000 1.096 105 M CA 1.135 55.979 55.300 -0.759 0.000 1.076 105 M CB -0.477 30.732 32.600 -2.319 0.000 1.504 105 M HN 0.533 nan 8.290 nan 0.000 0.524 106 N N 0.795 119.540 118.700 0.074 0.000 2.573 106 N HA -0.042 4.698 4.740 -0.000 0.000 0.187 106 N C 1.628 177.213 175.510 0.125 0.000 1.107 106 N CA 0.740 53.971 53.050 0.301 0.000 0.918 106 N CB -0.040 38.588 38.487 0.235 0.000 0.966 106 N HN 0.323 nan 8.380 nan 0.000 0.448 107 A N 0.099 122.882 122.820 -0.062 0.000 2.067 107 A HA -0.098 4.221 4.320 -0.000 0.000 0.219 107 A C 0.174 177.570 177.584 -0.314 0.000 1.158 107 A CA 0.579 52.445 52.037 -0.284 0.000 0.661 107 A CB -0.079 18.547 19.000 -0.624 0.000 0.801 107 A HN 0.323 nan 8.150 nan 0.000 0.452 108 W N 0.924 122.239 121.300 0.024 0.000 2.308 108 W HA 0.363 5.023 4.660 -0.001 0.000 0.311 108 W C 1.246 177.842 176.519 0.127 0.000 1.088 108 W CA -0.302 57.080 57.345 0.063 0.000 1.309 108 W CB 0.957 30.431 29.460 0.024 0.000 1.229 108 W HN 0.189 nan 8.180 nan 0.000 0.427 109 V N 2.011 122.068 119.914 0.240 0.000 2.392 109 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 109 V C 1.953 178.138 176.094 0.151 0.000 1.059 109 V CA 2.404 64.800 62.300 0.161 0.000 1.051 109 V CB -1.193 30.691 31.823 0.100 0.000 0.658 109 V HN 0.503 nan 8.190 nan 0.000 0.455 110 A N -0.454 122.482 122.820 0.193 0.000 1.933 110 A HA -0.185 4.134 4.320 -0.000 0.000 0.218 110 A C 1.909 179.570 177.584 0.128 0.000 1.175 110 A CA 1.753 53.870 52.037 0.133 0.000 0.628 110 A CB -1.075 18.031 19.000 0.176 0.000 0.814 110 A HN 0.856 nan 8.150 nan 0.000 0.444 111 W N 0.544 121.880 121.300 0.060 0.000 2.379 111 W HA -0.131 4.529 4.660 -0.000 0.000 0.307 111 W C 2.401 178.926 176.519 0.009 0.000 1.200 111 W CA 1.892 59.239 57.345 0.003 0.000 1.297 111 W CB -0.233 29.199 29.460 -0.047 0.000 1.140 111 W HN 0.277 nan 8.180 nan 0.000 0.507 112 R N 0.109 120.624 120.500 0.025 0.000 2.081 112 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 112 R C 1.711 177.864 176.300 -0.245 0.000 1.131 112 R CA 1.923 57.917 56.100 -0.178 0.000 0.960 112 R CB -0.498 29.852 30.300 0.082 0.000 0.856 112 R HN 0.160 nan 8.270 nan 0.000 0.436 113 N N -0.192 118.419 118.700 -0.148 0.000 2.424 113 N HA -0.010 4.730 4.740 -0.000 0.000 0.178 113 N C 0.811 176.190 175.510 -0.219 0.000 1.060 113 N CA 0.768 53.724 53.050 -0.158 0.000 0.901 113 N CB 0.370 38.794 38.487 -0.104 0.000 0.979 113 N HN 0.275 nan 8.380 nan 0.000 0.451 114 R N -1.536 118.807 120.500 -0.262 0.000 2.521 114 R HA 0.336 4.676 4.340 -0.000 0.000 0.289 114 R C 0.764 176.949 176.300 -0.193 0.000 0.936 114 R CA 0.029 55.932 56.100 -0.329 0.000 1.089 114 R CB 0.510 30.411 30.300 -0.665 0.000 1.348 114 R HN 0.116 nan 8.270 nan 0.000 0.536 115 c N 0.404 118.834 118.600 -0.283 0.000 2.426 115 c HA 0.193 4.763 4.570 -0.000 0.000 0.436 115 c C 0.989 174.807 174.090 -0.453 0.000 1.380 115 c CA -0.430 55.745 56.329 -0.257 0.000 2.446 115 c CB 0.133 42.494 42.510 -0.249 0.000 2.794 115 c HN 0.252 nan 8.230 nan 0.000 0.559 116 K N 1.342 121.155 120.400 -0.979 0.000 2.504 116 K HA 0.273 4.593 4.320 -0.000 0.000 0.278 116 K C 1.111 177.505 176.600 -0.344 0.000 1.025 116 K CA 1.315 57.081 56.287 -0.868 0.000 1.093 116 K CB -0.221 31.616 32.500 -1.106 0.000 0.873 116 K HN 0.704 nan 8.250 nan 0.000 0.483 117 G N 2.522 111.223 108.800 -0.166 0.000 2.148 117 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.254 117 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.254 117 G C 0.122 174.998 174.900 -0.040 0.000 0.981 117 G CA 0.741 45.797 45.100 -0.075 0.000 0.670 117 G HN 0.839 nan 8.290 nan 0.000 0.528 118 T N -2.977 111.565 114.554 -0.019 0.000 2.919 118 T HA 0.570 4.920 4.350 -0.000 0.000 0.282 118 T C -0.154 174.590 174.700 0.074 0.000 1.020 118 T CA 0.150 62.268 62.100 0.030 0.000 0.994 118 T CB 2.103 71.010 68.868 0.065 0.000 1.180 118 T HN 0.105 nan 8.240 nan 0.000 0.566 119 D N 1.106 121.552 120.400 0.076 0.000 2.551 119 D HA 0.164 4.804 4.640 -0.000 0.000 0.223 119 D C 1.657 178.039 176.300 0.136 0.000 1.144 119 D CA -0.325 53.721 54.000 0.076 0.000 1.025 119 D CB -0.422 40.395 40.800 0.027 0.000 1.085 119 D HN 0.524 nan 8.370 nan 0.000 0.506 120 V N 1.004 121.047 119.914 0.214 0.000 2.688 120 V HA -0.273 3.846 4.120 -0.000 0.000 0.256 120 V C 1.882 178.175 176.094 0.332 0.000 1.084 120 V CA 1.303 63.827 62.300 0.373 0.000 1.103 120 V CB -0.854 31.166 31.823 0.329 0.000 0.688 120 V HN 0.407 nan 8.190 nan 0.000 0.480 121 Q N 0.875 120.786 119.800 0.185 0.000 2.226 121 Q HA -0.071 4.268 4.340 -0.000 0.000 0.204 121 Q C 2.474 178.524 176.000 0.084 0.000 0.975 121 Q CA 1.574 57.460 55.803 0.139 0.000 0.866 121 Q CB -0.445 28.346 28.738 0.088 0.000 0.915 121 Q HN 0.789 nan 8.270 nan 0.000 0.440 122 A N 0.080 122.897 122.820 -0.005 0.000 2.084 122 A HA -0.185 4.134 4.320 -0.000 0.000 0.221 122 A C 1.305 178.748 177.584 -0.235 0.000 1.161 122 A CA 0.981 52.921 52.037 -0.163 0.000 0.653 122 A CB -0.888 17.938 19.000 -0.290 0.000 0.802 122 A HN 0.533 nan 8.150 nan 0.000 0.457 123 W N -0.113 121.228 121.300 0.069 0.000 2.595 123 W HA 0.089 4.748 4.660 -0.001 0.000 0.257 123 W C 1.663 178.219 176.519 0.062 0.000 1.267 123 W CA 0.885 58.276 57.345 0.075 0.000 1.300 123 W CB -0.075 29.440 29.460 0.092 0.000 1.120 123 W HN 0.519 nan 8.180 nan 0.000 0.618 124 I N -2.737 117.956 120.570 0.205 0.000 4.154 124 I HA 0.355 4.524 4.170 -0.000 0.000 0.334 124 I C 0.618 176.778 176.117 0.071 0.000 1.371 124 I CA -0.556 60.826 61.300 0.137 0.000 1.110 124 I CB -0.255 37.824 38.000 0.132 0.000 1.085 124 I HN -0.363 nan 8.210 nan 0.000 0.398 125 R N 2.106 122.630 120.500 0.041 0.000 2.590 125 R HA 0.379 4.718 4.340 -0.000 0.000 0.274 125 R C 1.239 177.545 176.300 0.009 0.000 1.061 125 R CA 1.066 57.174 56.100 0.014 0.000 1.081 125 R CB 0.475 30.767 30.300 -0.014 0.000 0.984 125 R HN 0.511 nan 8.270 nan 0.000 0.448 126 G N 1.163 109.968 108.800 0.008 0.000 2.199 126 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.254 126 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.254 126 G C 0.127 175.035 174.900 0.012 0.000 0.982 126 G CA -0.027 45.077 45.100 0.007 0.000 0.632 126 G HN 0.630 nan 8.290 nan 0.000 0.529 127 c N 0.491 119.103 118.600 0.019 0.000 2.466 127 c HA 0.702 5.271 4.570 -0.000 0.000 0.379 127 c C 1.057 175.155 174.090 0.014 0.000 1.251 127 c CA -0.677 55.663 56.329 0.019 0.000 2.263 127 c CB 1.076 43.602 42.510 0.026 0.000 2.511 127 c HN 0.559 nan 8.230 nan 0.000 0.573 128 R N 2.338 122.843 120.500 0.009 0.000 2.235 128 R HA 0.636 4.976 4.340 -0.000 0.000 0.338 128 R C -0.925 175.378 176.300 0.004 0.000 1.087 128 R CA 0.059 56.163 56.100 0.006 0.000 0.948 128 R CB -0.119 30.183 30.300 0.003 0.000 1.099 128 R HN 0.717 nan 8.270 nan 0.000 0.483 129 L N 0.000 121.227 121.223 0.006 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.842 54.840 0.003 0.000 0.813 129 L CB 0.000 42.066 42.059 0.011 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502