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 1lzg_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RFWcNDGRTP 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 0.000 176.607 176.600 0.011 0.000 0.988 1 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 1 K CB 0.000 32.402 32.500 -0.164 0.000 1.064 2 V N 5.501 125.410 119.914 -0.008 0.000 2.334 2 V HA 0.371 4.483 4.120 -0.012 0.000 0.267 2 V C -0.124 176.006 176.094 0.060 0.000 1.040 2 V CA -0.380 61.978 62.300 0.097 0.000 0.866 2 V CB -0.121 31.759 31.823 0.094 0.000 1.019 2 V HN 0.559 nan 8.190 nan 0.000 0.468 3 F N 2.703 122.689 119.950 0.059 0.000 2.450 3 F HA 0.530 5.058 4.527 0.003 0.000 0.339 3 F C 1.304 177.052 175.800 -0.087 0.000 1.146 3 F CA 0.524 58.496 58.000 -0.047 0.000 1.267 3 F CB 0.755 39.666 39.000 -0.149 0.000 1.178 3 F HN 0.527 nan 8.300 nan 0.000 0.585 4 G N 1.810 110.642 108.800 0.054 0.000 2.448 4 G HA2 0.243 4.196 3.960 -0.012 0.000 0.285 4 G HA3 0.243 4.196 3.960 -0.012 0.000 0.285 4 G C 0.733 175.516 174.900 -0.194 0.000 1.176 4 G CA -0.588 44.506 45.100 -0.010 0.000 0.852 4 G HN 0.783 nan 8.290 nan 0.000 0.530 5 R N 0.580 120.943 120.500 -0.227 0.000 2.122 5 R HA -0.180 4.152 4.340 -0.012 0.000 0.236 5 R C 2.334 178.520 176.300 -0.190 0.000 1.129 5 R CA 2.467 58.371 56.100 -0.326 0.000 0.925 5 R CB -0.739 29.600 30.300 0.066 0.000 0.850 5 R HN 0.555 nan 8.270 nan 0.000 0.431 6 c N 0.533 119.098 118.600 -0.058 0.000 2.435 6 c HA -0.033 4.530 4.570 -0.012 0.000 0.279 6 c C 2.553 176.630 174.090 -0.022 0.000 1.321 6 c CA 0.766 57.081 56.329 -0.023 0.000 1.752 6 c CB -0.885 41.627 42.510 0.004 0.000 1.959 6 c HN 0.668 nan 8.230 nan 0.000 0.500 7 E N 0.667 120.866 120.200 -0.001 0.000 2.058 7 E HA -0.263 4.080 4.350 -0.012 0.000 0.194 7 E C 2.050 178.716 176.600 0.110 0.000 0.997 7 E CA 1.309 57.758 56.400 0.082 0.000 0.801 7 E CB -0.207 29.572 29.700 0.131 0.000 0.746 7 E HN 0.515 nan 8.360 nan 0.000 0.450 8 L N 0.884 122.108 121.223 0.001 0.000 2.017 8 L HA -0.113 4.219 4.340 -0.012 0.000 0.208 8 L C 2.317 179.052 176.870 -0.225 0.000 1.073 8 L CA 2.243 56.893 54.840 -0.317 0.000 0.745 8 L CB -0.802 40.918 42.059 -0.564 0.000 0.894 8 L HN 0.190 nan 8.230 nan 0.000 0.432 9 A N -0.293 122.438 122.820 -0.149 0.000 1.892 9 A HA -0.239 4.073 4.320 -0.012 0.000 0.218 9 A C 2.470 180.024 177.584 -0.050 0.000 1.188 9 A CA 2.436 54.431 52.037 -0.070 0.000 0.631 9 A CB -1.380 17.610 19.000 -0.018 0.000 0.822 9 A HN 0.620 nan 8.150 nan 0.000 0.447 10 A N -0.391 122.411 122.820 -0.030 0.000 1.877 10 A HA 0.152 4.465 4.320 -0.012 0.000 0.216 10 A C 2.552 180.128 177.584 -0.015 0.000 1.186 10 A CA 2.315 54.345 52.037 -0.012 0.000 0.620 10 A CB -1.139 17.866 19.000 0.007 0.000 0.822 10 A HN 1.176 nan 8.150 nan 0.000 0.443 11 A N -0.612 122.202 122.820 -0.010 0.000 1.908 11 A HA -0.155 4.157 4.320 -0.012 0.000 0.218 11 A C 2.286 179.887 177.584 0.029 0.000 1.181 11 A CA 1.924 53.980 52.037 0.032 0.000 0.627 11 A CB -0.560 18.434 19.000 -0.010 0.000 0.818 11 A HN 0.545 nan 8.150 nan 0.000 0.445 12 M N -0.934 118.603 119.600 -0.104 0.000 2.086 12 M HA -0.161 4.312 4.480 -0.012 0.000 0.261 12 M C 2.310 178.539 176.300 -0.118 0.000 1.067 12 M CA 2.113 57.317 55.300 -0.161 0.000 1.116 12 M CB -0.326 32.144 32.600 -0.217 0.000 1.348 12 M HN 0.510 nan 8.290 nan 0.000 0.407 13 K N 0.650 121.004 120.400 -0.076 0.000 2.063 13 K HA -0.225 4.088 4.320 -0.012 0.000 0.208 13 K C 2.091 178.652 176.600 -0.064 0.000 1.048 13 K CA 1.615 57.869 56.287 -0.055 0.000 0.928 13 K CB -0.158 32.326 32.500 -0.026 0.000 0.713 13 K HN 0.162 nan 8.250 nan 0.000 0.442 14 R N -0.316 120.141 120.500 -0.071 0.000 2.120 14 R HA -0.149 4.184 4.340 -0.012 0.000 0.234 14 R C 1.037 177.197 176.300 -0.233 0.000 1.123 14 R CA 1.868 57.882 56.100 -0.142 0.000 0.975 14 R CB -0.185 30.015 30.300 -0.168 0.000 0.866 14 R HN 0.406 nan 8.270 nan 0.000 0.446 15 H N -1.308 117.682 119.070 -0.133 0.000 2.536 15 H HA 0.235 4.782 4.556 -0.014 0.000 0.276 15 H C 0.628 175.836 175.328 -0.199 0.000 1.019 15 H CA 0.622 56.571 56.048 -0.166 0.000 1.159 15 H CB 0.822 30.461 29.762 -0.205 0.000 1.373 15 H HN 0.537 nan 8.280 nan 0.000 0.584 16 G N 0.784 109.531 108.800 -0.088 0.000 2.221 16 G HA2 -0.283 3.669 3.960 -0.012 0.000 0.265 16 G HA3 -0.283 3.669 3.960 -0.012 0.000 0.265 16 G C 0.785 175.605 174.900 -0.134 0.000 1.041 16 G CA 0.431 45.483 45.100 -0.080 0.000 0.807 16 G HN 0.471 nan 8.290 nan 0.000 0.502 17 L N -0.561 120.508 121.223 -0.256 0.000 2.477 17 L HA 0.168 4.500 4.340 -0.012 0.000 0.220 17 L C 1.261 178.046 176.870 -0.142 0.000 1.106 17 L CA 0.115 54.678 54.840 -0.460 0.000 0.851 17 L CB 0.063 41.563 42.059 -0.931 0.000 0.994 17 L HN 0.264 nan 8.230 nan 0.000 0.462 18 D N 1.268 121.665 120.400 -0.005 0.000 2.382 18 D HA -0.054 4.579 4.640 -0.012 0.000 0.259 18 D C 0.548 176.948 176.300 0.168 0.000 1.224 18 D CA 0.511 54.582 54.000 0.118 0.000 0.894 18 D CB 0.223 41.071 40.800 0.081 0.000 1.127 18 D HN 0.039 nan 8.370 nan 0.000 0.487 19 N N 2.299 121.148 118.700 0.249 0.000 2.800 19 N HA -0.303 4.430 4.740 -0.012 0.000 0.250 19 N C -0.720 174.931 175.510 0.234 0.000 1.078 19 N CA 0.370 53.542 53.050 0.205 0.000 0.804 19 N CB -1.880 36.672 38.487 0.109 0.000 1.135 19 N HN 0.559 nan 8.380 nan 0.000 0.565 20 Y N 2.348 122.776 120.300 0.213 0.000 2.465 20 Y HA 0.100 4.644 4.550 -0.011 0.000 0.331 20 Y C 1.298 177.392 175.900 0.324 0.000 1.102 20 Y CA 0.367 58.575 58.100 0.180 0.000 1.358 20 Y CB 0.469 38.958 38.460 0.049 0.000 1.213 20 Y HN 0.040 nan 8.280 nan 0.000 0.525 21 R N 3.975 124.341 120.500 -0.223 0.000 3.758 21 R HA -0.202 4.131 4.340 -0.012 0.000 0.299 21 R C 0.936 177.233 176.300 -0.006 0.000 1.182 21 R CA 0.978 57.038 56.100 -0.066 0.000 0.809 21 R CB -2.153 28.252 30.300 0.174 0.000 1.249 21 R HN 1.453 nan 8.270 nan 0.000 0.497 22 G N -1.403 107.378 108.800 -0.032 0.000 2.159 22 G HA2 -0.370 3.583 3.960 -0.012 0.000 0.256 22 G HA3 -0.370 3.583 3.960 -0.012 0.000 0.256 22 G C -0.260 174.526 174.900 -0.190 0.000 0.977 22 G CA 0.538 45.555 45.100 -0.137 0.000 0.652 22 G HN 0.376 nan 8.290 nan 0.000 0.531 23 Y N 2.043 122.417 120.300 0.123 0.000 2.353 23 Y HA 0.543 5.086 4.550 -0.012 0.000 0.340 23 Y C 1.138 177.162 175.900 0.208 0.000 0.972 23 Y CA -0.332 57.811 58.100 0.073 0.000 1.157 23 Y CB 1.309 39.666 38.460 -0.172 0.000 1.157 23 Y HN 0.373 nan 8.280 nan 0.000 0.495 24 S N 2.536 118.393 115.700 0.261 0.000 2.584 24 S HA -0.005 4.458 4.470 -0.012 0.000 0.270 24 S C 1.163 175.960 174.600 0.328 0.000 1.346 24 S CA -0.727 57.621 58.200 0.247 0.000 1.018 24 S CB 0.780 64.082 63.200 0.170 0.000 0.899 24 S HN 0.775 nan 8.310 nan 0.000 0.542 25 L N 3.145 124.544 121.223 0.293 0.000 2.081 25 L HA 0.030 4.363 4.340 -0.012 0.000 0.212 25 L C 2.463 179.487 176.870 0.256 0.000 1.080 25 L CA 2.502 57.518 54.840 0.293 0.000 0.754 25 L CB -1.522 40.635 42.059 0.163 0.000 0.893 25 L HN 1.024 nan 8.230 nan 0.000 0.433 26 G N -0.895 108.040 108.800 0.225 0.000 2.475 26 G HA2 -0.330 3.623 3.960 -0.012 0.000 0.220 26 G HA3 -0.330 3.623 3.960 -0.012 0.000 0.220 26 G C 1.482 176.489 174.900 0.177 0.000 1.125 26 G CA 0.952 46.202 45.100 0.250 0.000 0.755 26 G HN 0.515 nan 8.290 nan 0.000 0.565 27 N N 0.181 118.965 118.700 0.139 0.000 2.106 27 N HA -0.112 4.621 4.740 -0.012 0.000 0.188 27 N C 2.026 177.422 175.510 -0.189 0.000 1.029 27 N CA 1.277 54.349 53.050 0.037 0.000 0.848 27 N CB -0.307 38.158 38.487 -0.038 0.000 1.007 27 N HN 0.597 nan 8.380 nan 0.000 0.423 28 W N 1.295 122.517 121.300 -0.130 0.000 2.381 28 W HA -0.053 4.599 4.660 -0.012 0.000 0.301 28 W C 2.374 178.744 176.519 -0.249 0.000 1.205 28 W CA 0.127 57.308 57.345 -0.275 0.000 1.285 28 W CB -0.707 28.602 29.460 -0.252 0.000 1.133 28 W HN -0.189 nan 8.180 nan 0.000 0.521 29 V N -0.465 119.468 119.914 0.032 0.000 2.358 29 V HA -0.312 3.801 4.120 -0.012 0.000 0.246 29 V C 2.164 178.070 176.094 -0.314 0.000 1.047 29 V CA 1.693 63.971 62.300 -0.037 0.000 1.035 29 V CB -1.107 30.753 31.823 0.062 0.000 0.658 29 V HN 0.440 nan 8.190 nan 0.000 0.452 30 c N 0.478 118.716 118.600 -0.603 0.000 2.429 30 c HA -0.093 4.470 4.570 -0.012 0.000 0.277 30 c C 3.087 176.849 174.090 -0.546 0.000 1.262 30 c CA 0.908 56.555 56.329 -1.136 0.000 1.733 30 c CB -1.172 40.853 42.510 -0.809 0.000 2.010 30 c HN 0.573 nan 8.230 nan 0.000 0.483 31 A N 0.525 123.196 122.820 -0.248 0.000 1.877 31 A HA 0.087 4.400 4.320 -0.012 0.000 0.216 31 A C 2.514 179.976 177.584 -0.203 0.000 1.186 31 A CA 2.375 54.315 52.037 -0.162 0.000 0.620 31 A CB -1.284 17.494 19.000 -0.369 0.000 0.822 31 A HN 0.872 nan 8.150 nan 0.000 0.443 32 A N -0.012 122.688 122.820 -0.199 0.000 1.883 32 A HA -0.199 4.114 4.320 -0.012 0.000 0.217 32 A C 2.073 179.496 177.584 -0.269 0.000 1.186 32 A CA 2.525 54.502 52.037 -0.100 0.000 0.624 32 A CB -0.503 18.543 19.000 0.077 0.000 0.822 32 A HN 0.500 nan 8.150 nan 0.000 0.444 33 K N -0.766 119.267 120.400 -0.612 0.000 2.044 33 K HA -0.160 4.153 4.320 -0.012 0.000 0.210 33 K C 1.368 177.495 176.600 -0.787 0.000 1.049 33 K CA 2.077 57.606 56.287 -1.264 0.000 0.927 33 K CB -0.599 30.918 32.500 -1.638 0.000 0.713 33 K HN 0.374 nan 8.250 nan 0.000 0.443 34 F N 1.009 120.754 119.950 -0.342 0.000 2.416 34 F HA 0.099 4.620 4.527 -0.010 0.000 0.296 34 F C 2.179 177.914 175.800 -0.108 0.000 1.099 34 F CA 0.670 58.559 58.000 -0.184 0.000 1.427 34 F CB -0.203 38.712 39.000 -0.142 0.000 1.079 34 F HN 0.082 nan 8.300 nan 0.000 0.536 35 E N -0.247 119.987 120.200 0.056 0.000 2.076 35 E HA -0.068 4.274 4.350 -0.012 0.000 0.190 35 E C 1.934 178.558 176.600 0.040 0.000 0.979 35 E CA 1.666 58.114 56.400 0.080 0.000 0.807 35 E CB -0.292 29.469 29.700 0.102 0.000 0.761 35 E HN 0.393 nan 8.360 nan 0.000 0.454 36 S N -1.190 114.500 115.700 -0.017 0.000 2.787 36 S HA 0.098 4.561 4.470 -0.012 0.000 0.255 36 S C 0.409 174.979 174.600 -0.051 0.000 1.051 36 S CA 0.133 58.331 58.200 -0.003 0.000 1.124 36 S CB -0.151 63.074 63.200 0.042 0.000 1.104 36 S HN 0.301 nan 8.310 nan 0.000 0.623 37 N N 0.915 119.496 118.700 -0.198 0.000 2.754 37 N HA -0.213 4.519 4.740 -0.012 0.000 0.248 37 N C -0.811 174.580 175.510 -0.200 0.000 1.093 37 N CA 0.604 53.456 53.050 -0.331 0.000 0.699 37 N CB -1.260 37.142 38.487 -0.140 0.000 1.016 37 N HN 0.474 nan 8.380 nan 0.000 0.552 38 F N -3.098 116.848 119.950 -0.007 0.000 3.034 38 F HA -0.243 4.276 4.527 -0.013 0.000 0.286 38 F C 0.616 176.490 175.800 0.123 0.000 0.804 38 F CA 0.824 58.851 58.000 0.045 0.000 1.161 38 F CB -2.246 36.803 39.000 0.081 0.000 1.317 38 F HN 0.326 nan 8.300 nan 0.000 0.453 39 N N 0.923 119.758 118.700 0.225 0.000 2.439 39 N HA 0.273 5.005 4.740 -0.012 0.000 0.249 39 N C 1.209 176.816 175.510 0.160 0.000 1.003 39 N CA 0.606 53.761 53.050 0.175 0.000 0.942 39 N CB 1.125 39.676 38.487 0.106 0.000 1.115 39 N HN 0.235 nan 8.380 nan 0.000 0.505 40 T N 0.713 115.381 114.554 0.190 0.000 3.007 40 T HA -0.119 4.224 4.350 -0.012 0.000 0.270 40 T C 0.904 175.679 174.700 0.125 0.000 1.107 40 T CA 1.190 63.388 62.100 0.162 0.000 1.118 40 T CB -0.071 68.915 68.868 0.197 0.000 0.889 40 T HN 0.575 nan 8.240 nan 0.000 0.506 41 Q N 0.774 120.638 119.800 0.107 0.000 2.320 41 Q HA 0.488 4.821 4.340 -0.012 0.000 0.201 41 Q C 0.761 176.809 176.000 0.080 0.000 0.910 41 Q CA -0.251 55.608 55.803 0.093 0.000 0.946 41 Q CB 0.241 29.023 28.738 0.073 0.000 1.062 41 Q HN 0.685 nan 8.270 nan 0.000 0.503 42 A N 1.823 124.688 122.820 0.075 0.000 2.511 42 A HA 0.293 4.605 4.320 -0.012 0.000 0.242 42 A C 0.409 178.001 177.584 0.012 0.000 1.069 42 A CA 0.276 52.340 52.037 0.044 0.000 0.763 42 A CB 0.152 19.182 19.000 0.049 0.000 1.001 42 A HN 0.233 nan 8.150 nan 0.000 0.498 43 T N 0.472 115.001 114.554 -0.042 0.000 2.912 43 T HA 0.698 5.041 4.350 -0.012 0.000 0.299 43 T C -0.982 173.640 174.700 -0.130 0.000 1.052 43 T CA -1.088 60.915 62.100 -0.161 0.000 0.996 43 T CB 1.514 70.260 68.868 -0.203 0.000 1.070 43 T HN 0.578 nan 8.240 nan 0.000 0.465 44 N N 1.063 119.660 118.700 -0.172 0.000 2.287 44 N HA 0.472 5.205 4.740 -0.012 0.000 0.289 44 N C -1.288 174.149 175.510 -0.121 0.000 1.066 44 N CA -0.760 52.230 53.050 -0.100 0.000 0.841 44 N CB 2.962 41.422 38.487 -0.045 0.000 1.599 44 N HN 0.615 nan 8.380 nan 0.000 0.476 45 R N 1.211 121.664 120.500 -0.079 0.000 2.407 45 R HA 0.415 4.748 4.340 -0.012 0.000 0.303 45 R C -0.451 175.831 176.300 -0.031 0.000 0.981 45 R CA -0.392 55.671 56.100 -0.061 0.000 0.905 45 R CB 0.459 30.733 30.300 -0.043 0.000 1.099 45 R HN 0.503 nan 8.270 nan 0.000 0.459 46 N N 0.678 119.366 118.700 -0.019 0.000 2.485 46 N HA 0.109 4.842 4.740 -0.012 0.000 0.280 46 N C 0.500 176.006 175.510 -0.006 0.000 1.205 46 N CA 0.007 53.053 53.050 -0.005 0.000 0.959 46 N CB 1.479 39.970 38.487 0.006 0.000 1.206 46 N HN 0.754 nan 8.380 nan 0.000 0.545 47 T N -2.457 112.096 114.554 -0.003 0.000 2.833 47 T HA -0.194 4.149 4.350 -0.012 0.000 0.269 47 T C 0.953 175.648 174.700 -0.009 0.000 1.054 47 T CA 1.362 63.460 62.100 -0.005 0.000 1.135 47 T CB -0.339 68.528 68.868 -0.002 0.000 0.869 47 T HN 0.611 nan 8.240 nan 0.000 0.466 48 D N 1.349 121.743 120.400 -0.010 0.000 2.378 48 D HA 0.165 4.798 4.640 -0.012 0.000 0.227 48 D C 1.701 177.985 176.300 -0.025 0.000 1.012 48 D CA 0.762 54.749 54.000 -0.021 0.000 0.905 48 D CB -0.954 39.828 40.800 -0.030 0.000 0.895 48 D HN 0.688 nan 8.370 nan 0.000 0.532 49 G N -0.237 108.553 108.800 -0.017 0.000 2.175 49 G HA2 -0.273 3.680 3.960 -0.012 0.000 0.244 49 G HA3 -0.273 3.680 3.960 -0.012 0.000 0.244 49 G C 0.395 175.290 174.900 -0.009 0.000 0.982 49 G CA 0.461 45.552 45.100 -0.014 0.000 0.641 49 G HN 0.853 nan 8.290 nan 0.000 0.527 50 S N -0.538 115.156 115.700 -0.011 0.000 2.669 50 S HA 0.817 5.279 4.470 -0.012 0.000 0.270 50 S C -0.042 174.568 174.600 0.017 0.000 1.225 50 S CA 0.475 58.681 58.200 0.010 0.000 0.991 50 S CB 2.279 65.473 63.200 -0.009 0.000 0.987 50 S HN 0.626 nan 8.310 nan 0.000 0.552 51 T N 1.374 115.959 114.554 0.051 0.000 2.893 51 T HA 0.504 4.847 4.350 -0.012 0.000 0.291 51 T C -1.527 173.101 174.700 -0.121 0.000 1.028 51 T CA -0.760 61.281 62.100 -0.098 0.000 0.995 51 T CB 1.362 70.075 68.868 -0.258 0.000 1.051 51 T HN 0.657 nan 8.240 nan 0.000 0.470 52 D N 1.189 121.456 120.400 -0.222 0.000 2.185 52 D HA 0.431 5.064 4.640 -0.012 0.000 0.247 52 D C -1.012 175.135 176.300 -0.255 0.000 1.027 52 D CA -0.136 53.828 54.000 -0.060 0.000 0.861 52 D CB 1.518 42.333 40.800 0.024 0.000 1.202 52 D HN 0.426 nan 8.370 nan 0.000 0.453 53 Y N -0.039 120.318 120.300 0.095 0.000 2.425 53 Y HA 0.479 5.020 4.550 -0.014 0.000 0.344 53 Y C 1.080 177.031 175.900 0.085 0.000 0.969 53 Y CA -0.256 57.893 58.100 0.081 0.000 1.052 53 Y CB 2.218 40.724 38.460 0.076 0.000 1.215 53 Y HN 0.681 nan 8.280 nan 0.000 0.451 54 G N 1.903 110.834 108.800 0.218 0.000 2.645 54 G HA2 -0.336 3.617 3.960 -0.012 0.000 0.239 54 G HA3 -0.336 3.617 3.960 -0.012 0.000 0.239 54 G C 0.683 175.656 174.900 0.121 0.000 1.331 54 G CA 0.114 45.308 45.100 0.156 0.000 0.890 54 G HN 0.845 nan 8.290 nan 0.000 0.572 55 I N -0.216 120.412 120.570 0.096 0.000 2.248 55 I HA -0.082 4.080 4.170 -0.012 0.000 0.248 55 I C 2.198 178.345 176.117 0.050 0.000 1.107 55 I CA 2.135 63.474 61.300 0.065 0.000 1.373 55 I CB -0.107 37.899 38.000 0.010 0.000 1.055 55 I HN 0.405 nan 8.210 nan 0.000 0.418 56 L N 0.043 121.319 121.223 0.087 0.000 2.808 56 L HA 0.194 4.526 4.340 -0.012 0.000 0.246 56 L C 0.130 177.214 176.870 0.356 0.000 1.153 56 L CA -0.126 54.803 54.840 0.148 0.000 0.956 56 L CB 0.105 42.231 42.059 0.112 0.000 1.270 56 L HN 0.192 nan 8.230 nan 0.000 0.528 57 Q N 1.086 121.031 119.800 0.242 0.000 2.439 57 Q HA -0.188 4.145 4.340 -0.012 0.000 0.325 57 Q C -0.170 175.979 176.000 0.248 0.000 1.372 57 Q CA 0.958 56.895 55.803 0.224 0.000 0.909 57 Q CB -1.703 27.151 28.738 0.193 0.000 1.167 57 Q HN 0.494 nan 8.270 nan 0.000 0.418 58 I N 1.117 121.843 120.570 0.261 0.000 2.496 58 I HA 0.052 4.215 4.170 -0.012 0.000 0.285 58 I C 1.271 177.584 176.117 0.327 0.000 1.080 58 I CA 0.040 61.472 61.300 0.221 0.000 1.404 58 I CB 0.543 38.642 38.000 0.164 0.000 1.403 58 I HN 0.143 nan 8.210 nan 0.000 0.539 59 N N 4.021 122.944 118.700 0.371 0.000 2.488 59 N HA 0.009 4.742 4.740 -0.012 0.000 0.274 59 N C 1.036 176.766 175.510 0.366 0.000 1.111 59 N CA -0.055 53.218 53.050 0.372 0.000 0.974 59 N CB 1.336 40.025 38.487 0.336 0.000 1.089 59 N HN 0.728 nan 8.380 nan 0.000 0.465 60 S N 3.660 119.532 115.700 0.286 0.000 2.447 60 S HA -0.148 4.314 4.470 -0.012 0.000 0.233 60 S C 1.803 176.404 174.600 0.001 0.000 1.006 60 S CA 0.459 58.765 58.200 0.177 0.000 0.957 60 S CB -0.032 63.307 63.200 0.232 0.000 0.773 60 S HN 0.683 nan 8.310 nan 0.000 0.507 61 R N 0.847 121.296 120.500 -0.084 0.000 2.105 61 R HA 0.041 4.374 4.340 -0.012 0.000 0.239 61 R C 1.032 176.923 176.300 -0.683 0.000 1.135 61 R CA 1.872 57.731 56.100 -0.402 0.000 0.967 61 R CB -0.653 29.333 30.300 -0.524 0.000 0.861 61 R HN 0.562 nan 8.270 nan 0.000 0.442 62 F N -3.969 115.787 119.950 -0.323 0.000 2.667 62 F HA 0.256 4.775 4.527 -0.013 0.000 0.288 62 F C 1.067 176.429 175.800 -0.731 0.000 1.086 62 F CA -0.264 57.324 58.000 -0.686 0.000 1.297 62 F CB -0.081 38.132 39.000 -1.311 0.000 1.059 62 F HN -0.050 nan 8.300 nan 0.000 0.624 63 W N -0.296 121.103 121.300 0.165 0.000 2.907 63 W HA 0.309 4.962 4.660 -0.012 0.000 0.271 63 W C 0.533 177.074 176.519 0.036 0.000 1.253 63 W CA -0.163 57.236 57.345 0.090 0.000 1.501 63 W CB 0.299 29.805 29.460 0.077 0.000 1.047 63 W HN -0.036 nan 8.180 nan 0.000 0.610 64 c N -0.978 117.729 118.600 0.177 0.000 3.291 64 c HA 0.657 5.219 4.570 -0.012 0.000 0.316 64 c C -0.751 173.336 174.090 -0.006 0.000 1.391 64 c CA -1.356 55.011 56.329 0.062 0.000 1.394 64 c CB 1.048 43.566 42.510 0.014 0.000 1.744 64 c HN 0.144 nan 8.230 nan 0.000 0.461 65 N N 0.755 119.428 118.700 -0.045 0.000 2.424 65 N HA 0.503 5.236 4.740 -0.012 0.000 0.271 65 N C 0.000 175.457 175.510 -0.090 0.000 0.985 65 N CA -0.070 52.949 53.050 -0.052 0.000 0.921 65 N CB 1.083 39.548 38.487 -0.037 0.000 1.149 65 N HN 0.854 nan 8.380 nan 0.000 0.492 66 D N 2.216 122.580 120.400 -0.060 0.000 2.469 66 D HA 0.180 4.813 4.640 -0.012 0.000 0.213 66 D C 1.025 177.325 176.300 -0.001 0.000 1.135 66 D CA 0.162 54.134 54.000 -0.047 0.000 0.834 66 D CB -0.402 40.417 40.800 0.032 0.000 1.009 66 D HN 0.695 nan 8.370 nan 0.000 0.507 67 G N 2.179 110.973 108.800 -0.009 0.000 2.180 67 G HA2 -0.382 3.571 3.960 -0.012 0.000 0.263 67 G HA3 -0.382 3.571 3.960 -0.012 0.000 0.263 67 G C 0.719 175.622 174.900 0.004 0.000 0.989 67 G CA 0.653 45.750 45.100 -0.005 0.000 0.692 67 G HN 0.697 nan 8.290 nan 0.000 0.526 68 R N -1.649 118.860 120.500 0.014 0.000 2.559 68 R HA 0.409 4.742 4.340 -0.012 0.000 0.448 68 R C -0.303 176.003 176.300 0.009 0.000 0.953 68 R CA 0.172 56.281 56.100 0.015 0.000 1.086 68 R CB -0.186 30.133 30.300 0.031 0.000 1.491 68 R HN 0.124 nan 8.270 nan 0.000 0.597 69 T N 2.196 116.747 114.554 -0.006 0.000 3.401 69 T HA 0.324 4.667 4.350 -0.012 0.000 0.341 69 T C -2.642 172.027 174.700 -0.052 0.000 1.674 69 T CA -1.359 60.725 62.100 -0.026 0.000 1.600 69 T CB 1.295 70.147 68.868 -0.026 0.000 0.974 69 T HN 0.044 nan 8.240 nan 0.000 0.672 70 P HA 0.183 nan 4.420 nan 0.000 0.261 70 P C 1.111 178.367 177.300 -0.073 0.000 1.173 70 P CA 1.061 64.131 63.100 -0.050 0.000 0.760 70 P CB 0.216 31.893 31.700 -0.038 0.000 0.783 71 G N 1.845 110.602 108.800 -0.073 0.000 2.198 71 G HA2 -0.218 3.735 3.960 -0.012 0.000 0.260 71 G HA3 -0.218 3.735 3.960 -0.012 0.000 0.260 71 G C 0.304 175.124 174.900 -0.133 0.000 1.025 71 G CA 0.316 45.364 45.100 -0.088 0.000 0.769 71 G HN 0.798 nan 8.290 nan 0.000 0.507 72 S N -1.298 114.316 115.700 -0.145 0.000 2.713 72 S HA 0.860 5.323 4.470 -0.012 0.000 0.283 72 S C 0.361 174.856 174.600 -0.176 0.000 1.161 72 S CA -0.783 57.287 58.200 -0.218 0.000 0.999 72 S CB 2.087 65.165 63.200 -0.204 0.000 1.039 72 S HN 0.541 nan 8.310 nan 0.000 0.548 73 R N 0.309 120.676 120.500 -0.221 0.000 2.691 73 R HA 0.443 4.776 4.340 -0.012 0.000 0.259 73 R C -0.274 175.957 176.300 -0.114 0.000 1.048 73 R CA -0.591 55.422 56.100 -0.144 0.000 1.086 73 R CB 0.809 31.031 30.300 -0.131 0.000 1.166 73 R HN 0.874 nan 8.270 nan 0.000 0.526 74 N N 1.689 120.352 118.700 -0.061 0.000 2.723 74 N HA 0.114 4.846 4.740 -0.012 0.000 0.290 74 N C 0.397 175.928 175.510 0.035 0.000 1.882 74 N CA -0.014 53.032 53.050 -0.006 0.000 0.851 74 N CB 0.517 39.000 38.487 -0.006 0.000 1.234 74 N HN 0.470 nan 8.380 nan 0.000 0.491 75 L N -0.351 120.895 121.223 0.038 0.000 2.187 75 L HA -0.140 4.193 4.340 -0.012 0.000 0.213 75 L C 1.625 178.629 176.870 0.224 0.000 1.100 75 L CA 1.014 55.924 54.840 0.117 0.000 0.765 75 L CB -0.217 41.858 42.059 0.027 0.000 0.904 75 L HN 0.573 nan 8.230 nan 0.000 0.437 76 c N -0.590 118.163 118.600 0.255 0.000 2.696 76 c HA 0.136 4.699 4.570 -0.012 0.000 0.264 76 c C 1.014 175.163 174.090 0.099 0.000 1.288 76 c CA -0.689 55.752 56.329 0.187 0.000 1.717 76 c CB -1.223 41.397 42.510 0.183 0.000 1.893 76 c HN 0.579 nan 8.230 nan 0.000 0.577 77 N N 1.785 120.533 118.700 0.081 0.000 2.696 77 N HA -0.178 4.555 4.740 -0.012 0.000 0.256 77 N C -0.677 174.848 175.510 0.026 0.000 1.031 77 N CA 1.488 54.563 53.050 0.042 0.000 0.730 77 N CB -1.199 37.310 38.487 0.037 0.000 0.894 77 N HN 0.766 nan 8.380 nan 0.000 0.544 78 I N -4.275 116.306 120.570 0.020 0.000 2.918 78 I HA 0.597 4.760 4.170 -0.012 0.000 0.301 78 I C -2.844 173.256 176.117 -0.029 0.000 1.312 78 I CA -2.270 59.029 61.300 -0.003 0.000 1.007 78 I CB 2.733 40.731 38.000 -0.002 0.000 1.281 78 I HN -0.288 nan 8.210 nan 0.000 0.440 79 P HA 0.173 nan 4.420 nan 0.000 0.271 79 P C 0.506 177.716 177.300 -0.150 0.000 1.216 79 P CA -0.216 62.832 63.100 -0.085 0.000 0.776 79 P CB 1.064 32.724 31.700 -0.066 0.000 0.881 80 c N 1.594 120.027 118.600 -0.279 0.000 2.411 80 c HA -0.140 4.422 4.570 -0.012 0.000 0.279 80 c C 2.911 176.738 174.090 -0.438 0.000 1.288 80 c CA 1.788 57.786 56.329 -0.551 0.000 1.764 80 c CB -1.868 39.877 42.510 -1.275 0.000 1.974 80 c HN 0.718 nan 8.230 nan 0.000 0.498 81 S N 1.988 117.528 115.700 -0.267 0.000 2.419 81 S HA -0.141 4.322 4.470 -0.012 0.000 0.235 81 S C 1.921 176.494 174.600 -0.044 0.000 1.019 81 S CA 1.406 59.549 58.200 -0.095 0.000 0.982 81 S CB -0.516 62.658 63.200 -0.043 0.000 0.789 81 S HN 0.650 nan 8.310 nan 0.000 0.490 82 A N 1.776 124.561 122.820 -0.059 0.000 2.024 82 A HA 0.153 4.466 4.320 -0.012 0.000 0.220 82 A C 2.145 179.722 177.584 -0.012 0.000 1.164 82 A CA 1.266 53.286 52.037 -0.028 0.000 0.643 82 A CB -0.771 18.210 19.000 -0.031 0.000 0.806 82 A HN 0.619 nan 8.150 nan 0.000 0.451 83 L N -0.860 120.356 121.223 -0.012 0.000 2.599 83 L HA 0.082 4.415 4.340 -0.012 0.000 0.230 83 L C 1.554 178.472 176.870 0.080 0.000 1.141 83 L CA 0.122 54.983 54.840 0.035 0.000 0.877 83 L CB -0.192 41.908 42.059 0.067 0.000 1.009 83 L HN 0.347 nan 8.230 nan 0.000 0.447 84 L N -1.466 119.806 121.223 0.082 0.000 2.616 84 L HA 0.127 4.460 4.340 -0.012 0.000 0.229 84 L C 1.462 178.381 176.870 0.082 0.000 1.110 84 L CA -0.122 54.781 54.840 0.105 0.000 0.884 84 L CB 0.187 42.319 42.059 0.121 0.000 1.115 84 L HN 0.152 nan 8.230 nan 0.000 0.481 85 S N 0.143 115.879 115.700 0.060 0.000 2.569 85 S HA -0.051 4.412 4.470 -0.012 0.000 0.274 85 S C 1.551 176.198 174.600 0.079 0.000 1.353 85 S CA 0.212 58.444 58.200 0.053 0.000 1.023 85 S CB 1.093 64.312 63.200 0.032 0.000 0.876 85 S HN 0.380 nan 8.310 nan 0.000 0.540 86 S N 1.400 117.142 115.700 0.070 0.000 2.474 86 S HA -0.041 4.422 4.470 -0.012 0.000 0.235 86 S C 0.416 175.106 174.600 0.149 0.000 0.997 86 S CA 0.536 58.790 58.200 0.090 0.000 0.949 86 S CB -0.370 62.840 63.200 0.018 0.000 0.766 86 S HN 0.816 nan 8.310 nan 0.000 0.517 87 D N 1.907 122.366 120.400 0.097 0.000 2.313 87 D HA 0.198 4.831 4.640 -0.012 0.000 0.239 87 D C 0.898 177.206 176.300 0.013 0.000 1.142 87 D CA -0.793 53.254 54.000 0.080 0.000 0.847 87 D CB 0.912 41.742 40.800 0.050 0.000 1.082 87 D HN 0.427 nan 8.370 nan 0.000 0.480 88 I N 1.118 121.653 120.570 -0.058 0.000 3.735 88 I HA 0.015 4.178 4.170 -0.012 0.000 0.310 88 I C 0.971 176.870 176.117 -0.364 0.000 1.270 88 I CA -0.191 60.981 61.300 -0.213 0.000 1.207 88 I CB -0.152 37.655 38.000 -0.323 0.000 1.013 88 I HN 0.092 nan 8.210 nan 0.000 0.452 89 T N 1.798 116.145 114.554 -0.344 0.000 2.665 89 T HA -0.202 4.140 4.350 -0.012 0.000 0.268 89 T C 2.152 176.733 174.700 -0.197 0.000 1.035 89 T CA 2.025 63.930 62.100 -0.324 0.000 1.151 89 T CB -0.302 68.529 68.868 -0.061 0.000 0.862 89 T HN 0.641 nan 8.240 nan 0.000 0.438 90 A N 1.164 123.912 122.820 -0.119 0.000 1.902 90 A HA -0.077 4.236 4.320 -0.012 0.000 0.217 90 A C 2.650 180.176 177.584 -0.097 0.000 1.181 90 A CA 1.902 53.890 52.037 -0.081 0.000 0.623 90 A CB -0.918 18.055 19.000 -0.044 0.000 0.818 90 A HN 0.424 nan 8.150 nan 0.000 0.443 91 S N -0.588 115.045 115.700 -0.112 0.000 2.368 91 S HA -0.122 4.340 4.470 -0.012 0.000 0.225 91 S C 1.903 176.402 174.600 -0.168 0.000 1.030 91 S CA 1.455 59.596 58.200 -0.099 0.000 0.999 91 S CB -0.362 62.785 63.200 -0.088 0.000 0.844 91 S HN 0.354 nan 8.310 nan 0.000 0.459 92 V N 2.793 122.548 119.914 -0.265 0.000 2.358 92 V HA -0.139 3.974 4.120 -0.012 0.000 0.246 92 V C 2.079 177.990 176.094 -0.304 0.000 1.047 92 V CA 1.458 63.546 62.300 -0.353 0.000 1.035 92 V CB -0.771 30.784 31.823 -0.446 0.000 0.658 92 V HN 0.420 nan 8.190 nan 0.000 0.452 93 N N -0.349 118.222 118.700 -0.215 0.000 2.104 93 N HA -0.198 4.535 4.740 -0.012 0.000 0.190 93 N C 1.877 177.308 175.510 -0.133 0.000 1.024 93 N CA 1.834 54.790 53.050 -0.158 0.000 0.853 93 N CB -0.938 37.495 38.487 -0.090 0.000 1.008 93 N HN 0.553 nan 8.380 nan 0.000 0.424 94 c N 0.990 119.524 118.600 -0.110 0.000 2.446 94 c HA 0.148 4.711 4.570 -0.012 0.000 0.277 94 c C 2.793 176.788 174.090 -0.158 0.000 1.275 94 c CA 0.932 57.205 56.329 -0.094 0.000 1.727 94 c CB -1.232 41.254 42.510 -0.041 0.000 2.010 94 c HN 0.473 nan 8.230 nan 0.000 0.486 95 A N 0.297 123.046 122.820 -0.119 0.000 1.908 95 A HA -0.209 4.104 4.320 -0.012 0.000 0.218 95 A C 2.198 179.766 177.584 -0.027 0.000 1.181 95 A CA 1.929 53.981 52.037 0.025 0.000 0.627 95 A CB -0.638 18.344 19.000 -0.029 0.000 0.818 95 A HN 0.756 nan 8.150 nan 0.000 0.445 96 K N -0.221 120.029 120.400 -0.251 0.000 2.103 96 K HA -0.164 4.148 4.320 -0.012 0.000 0.207 96 K C 2.042 178.655 176.600 0.021 0.000 1.048 96 K CA 1.708 57.820 56.287 -0.291 0.000 0.930 96 K CB -0.134 32.060 32.500 -0.510 0.000 0.716 96 K HN 0.479 nan 8.250 nan 0.000 0.444 97 K N 0.477 120.850 120.400 -0.044 0.000 2.062 97 K HA -0.034 4.278 4.320 -0.012 0.000 0.205 97 K C 2.142 178.693 176.600 -0.083 0.000 1.051 97 K CA 1.039 57.327 56.287 0.001 0.000 0.941 97 K CB -0.102 32.411 32.500 0.021 0.000 0.719 97 K HN 0.107 nan 8.250 nan 0.000 0.440 98 I N 0.844 121.188 120.570 -0.375 0.000 2.127 98 I HA -0.263 3.899 4.170 -0.012 0.000 0.241 98 I C 2.406 178.410 176.117 -0.188 0.000 1.075 98 I CA 1.032 61.948 61.300 -0.640 0.000 1.334 98 I CB -0.405 36.952 38.000 -1.072 0.000 1.040 98 I HN -0.042 nan 8.210 nan 0.000 0.405 99 V N 0.218 120.169 119.914 0.062 0.000 2.720 99 V HA -0.211 3.901 4.120 -0.012 0.000 0.256 99 V C 2.093 178.297 176.094 0.184 0.000 1.082 99 V CA 2.114 64.531 62.300 0.196 0.000 1.101 99 V CB -0.140 31.936 31.823 0.421 0.000 0.693 99 V HN 0.385 nan 8.190 nan 0.000 0.479 100 S N -0.889 114.913 115.700 0.171 0.000 2.575 100 S HA 0.000 4.463 4.470 -0.012 0.000 0.215 100 S C 1.301 175.963 174.600 0.103 0.000 0.966 100 S CA 0.541 58.829 58.200 0.146 0.000 0.911 100 S CB 0.004 63.302 63.200 0.163 0.000 0.780 100 S HN 0.710 nan 8.310 nan 0.000 0.514 101 D N 0.892 121.347 120.400 0.091 0.000 2.348 101 D HA 0.132 4.764 4.640 -0.012 0.000 0.216 101 D C 1.499 177.835 176.300 0.060 0.000 0.970 101 D CA 1.116 55.175 54.000 0.098 0.000 0.889 101 D CB -0.022 40.884 40.800 0.176 0.000 0.912 101 D HN 0.447 nan 8.370 nan 0.000 0.524 102 G N -0.253 108.580 108.800 0.054 0.000 2.617 102 G HA2 -0.236 3.717 3.960 -0.012 0.000 0.197 102 G HA3 -0.236 3.717 3.960 -0.012 0.000 0.197 102 G C 1.065 175.990 174.900 0.042 0.000 1.017 102 G CA -0.005 45.120 45.100 0.042 0.000 0.713 102 G HN 0.186 nan 8.290 nan 0.000 0.481 103 N N 1.916 120.633 118.700 0.028 0.000 2.280 103 N HA 0.398 5.131 4.740 -0.012 0.000 0.192 103 N C 1.579 177.119 175.510 0.049 0.000 1.109 103 N CA 1.744 54.813 53.050 0.033 0.000 0.855 103 N CB 0.418 38.907 38.487 0.004 0.000 0.974 103 N HN 1.415 nan 8.380 nan 0.000 0.482 104 G N 1.558 110.391 108.800 0.055 0.000 2.564 104 G HA2 -0.351 3.602 3.960 -0.012 0.000 0.273 104 G HA3 -0.351 3.602 3.960 -0.012 0.000 0.273 104 G C 0.813 175.613 174.900 -0.165 0.000 1.242 104 G CA 0.301 45.438 45.100 0.062 0.000 0.951 104 G HN 0.227 nan 8.290 nan 0.000 0.564 105 M N 1.481 120.731 119.600 -0.583 0.000 2.630 105 M HA 0.006 4.479 4.480 -0.012 0.000 0.254 105 M C 2.094 178.265 176.300 -0.216 0.000 1.092 105 M CA 0.647 55.423 55.300 -0.873 0.000 1.087 105 M CB -0.417 30.663 32.600 -2.532 0.000 1.453 105 M HN 0.494 nan 8.290 nan 0.000 0.509 106 N N 1.027 119.772 118.700 0.074 0.000 2.443 106 N HA -0.099 4.634 4.740 -0.012 0.000 0.184 106 N C 1.604 177.189 175.510 0.125 0.000 1.037 106 N CA 1.179 54.400 53.050 0.284 0.000 0.896 106 N CB -0.080 38.542 38.487 0.226 0.000 0.959 106 N HN 0.354 nan 8.380 nan 0.000 0.442 107 A N 0.265 123.060 122.820 -0.042 0.000 2.070 107 A HA -0.110 4.203 4.320 -0.012 0.000 0.220 107 A C 0.662 178.059 177.584 -0.311 0.000 1.159 107 A CA 0.556 52.432 52.037 -0.267 0.000 0.656 107 A CB -0.216 18.431 19.000 -0.589 0.000 0.800 107 A HN 0.291 nan 8.150 nan 0.000 0.453 108 W N -0.226 121.072 121.300 -0.005 0.000 2.283 108 W HA 0.355 5.008 4.660 -0.012 0.000 0.317 108 W C 1.069 177.661 176.519 0.123 0.000 1.042 108 W CA -0.761 56.609 57.345 0.043 0.000 1.348 108 W CB 1.180 30.637 29.460 -0.005 0.000 1.216 108 W HN 0.032 nan 8.180 nan 0.000 0.404 109 V N 4.864 124.916 119.914 0.230 0.000 2.392 109 V HA -0.306 3.807 4.120 -0.012 0.000 0.249 109 V C 2.003 178.188 176.094 0.151 0.000 1.059 109 V CA 2.998 65.393 62.300 0.159 0.000 1.051 109 V CB -0.304 31.576 31.823 0.095 0.000 0.658 109 V HN 0.606 nan 8.190 nan 0.000 0.455 110 A N -1.314 121.616 122.820 0.183 0.000 1.969 110 A HA -0.234 4.078 4.320 -0.012 0.000 0.218 110 A C 1.912 179.568 177.584 0.119 0.000 1.169 110 A CA 1.710 53.816 52.037 0.116 0.000 0.635 110 A CB -0.975 18.116 19.000 0.151 0.000 0.810 110 A HN 0.865 nan 8.150 nan 0.000 0.445 111 W N 1.107 122.438 121.300 0.053 0.000 2.354 111 W HA -0.182 4.470 4.660 -0.013 0.000 0.315 111 W C 2.342 178.861 176.519 0.001 0.000 1.206 111 W CA 2.048 59.391 57.345 -0.004 0.000 1.290 111 W CB -0.156 29.265 29.460 -0.066 0.000 1.152 111 W HN 0.249 nan 8.180 nan 0.000 0.489 112 R N -0.171 120.392 120.500 0.107 0.000 2.096 112 R HA -0.145 4.188 4.340 -0.012 0.000 0.235 112 R C 1.683 177.840 176.300 -0.238 0.000 1.127 112 R CA 1.556 57.570 56.100 -0.145 0.000 0.968 112 R CB -0.862 29.470 30.300 0.054 0.000 0.861 112 R HN 0.248 nan 8.270 nan 0.000 0.440 113 N N 0.314 118.926 118.700 -0.146 0.000 2.415 113 N HA -0.003 4.730 4.740 -0.012 0.000 0.176 113 N C 1.189 176.566 175.510 -0.222 0.000 1.042 113 N CA 0.807 53.762 53.050 -0.159 0.000 0.902 113 N CB 0.307 38.730 38.487 -0.107 0.000 0.986 113 N HN 0.269 nan 8.380 nan 0.000 0.447 114 R N -1.604 118.735 120.500 -0.269 0.000 2.517 114 R HA 0.332 4.664 4.340 -0.012 0.000 0.265 114 R C 0.898 177.086 176.300 -0.187 0.000 0.921 114 R CA 0.039 55.943 56.100 -0.327 0.000 1.054 114 R CB 0.491 30.361 30.300 -0.716 0.000 1.340 114 R HN 0.117 nan 8.270 nan 0.000 0.551 115 c N 0.508 118.940 118.600 -0.280 0.000 2.478 115 c HA 0.197 4.760 4.570 -0.012 0.000 0.397 115 c C 1.026 174.832 174.090 -0.473 0.000 1.360 115 c CA -0.460 55.713 56.329 -0.260 0.000 2.191 115 c CB 0.114 42.474 42.510 -0.250 0.000 2.654 115 c HN 0.254 nan 8.230 nan 0.000 0.548 116 K N 1.346 121.157 120.400 -0.982 0.000 2.511 116 K HA 0.278 4.591 4.320 -0.012 0.000 0.280 116 K C 1.165 177.542 176.600 -0.371 0.000 1.008 116 K CA 1.257 56.983 56.287 -0.936 0.000 1.050 116 K CB -0.137 31.633 32.500 -1.217 0.000 0.889 116 K HN 0.654 nan 8.250 nan 0.000 0.484 117 G N 2.565 111.245 108.800 -0.200 0.000 2.168 117 G HA2 -0.312 3.641 3.960 -0.012 0.000 0.263 117 G HA3 -0.312 3.641 3.960 -0.012 0.000 0.263 117 G C 0.220 175.096 174.900 -0.039 0.000 0.977 117 G CA 0.914 45.965 45.100 -0.081 0.000 0.659 117 G HN 0.838 nan 8.290 nan 0.000 0.533 118 T N -2.708 111.832 114.554 -0.023 0.000 2.884 118 T HA 0.539 4.882 4.350 -0.012 0.000 0.277 118 T C 0.003 174.749 174.700 0.077 0.000 0.976 118 T CA 0.205 62.325 62.100 0.034 0.000 0.956 118 T CB 1.928 70.837 68.868 0.069 0.000 1.113 118 T HN 0.117 nan 8.240 nan 0.000 0.554 119 D N 0.878 121.328 120.400 0.083 0.000 2.517 119 D HA 0.191 4.823 4.640 -0.012 0.000 0.220 119 D C 1.539 177.929 176.300 0.150 0.000 1.158 119 D CA -0.360 53.691 54.000 0.085 0.000 0.992 119 D CB -0.231 40.593 40.800 0.040 0.000 1.058 119 D HN 0.523 nan 8.370 nan 0.000 0.516 120 V N 1.433 121.479 119.914 0.220 0.000 2.867 120 V HA -0.207 3.906 4.120 -0.012 0.000 0.260 120 V C 2.011 178.306 176.094 0.335 0.000 1.099 120 V CA 1.386 63.914 62.300 0.380 0.000 1.122 120 V CB -0.906 31.111 31.823 0.323 0.000 0.708 120 V HN 0.458 nan 8.190 nan 0.000 0.490 121 Q N 1.087 121.001 119.800 0.190 0.000 2.181 121 Q HA -0.140 4.193 4.340 -0.012 0.000 0.205 121 Q C 2.240 178.299 176.000 0.098 0.000 0.980 121 Q CA 2.148 58.032 55.803 0.136 0.000 0.862 121 Q CB -0.551 28.237 28.738 0.082 0.000 0.905 121 Q HN 0.765 nan 8.270 nan 0.000 0.429 122 A N -0.403 122.429 122.820 0.020 0.000 2.024 122 A HA -0.189 4.123 4.320 -0.012 0.000 0.220 122 A C 1.386 178.862 177.584 -0.181 0.000 1.164 122 A CA 1.325 53.278 52.037 -0.140 0.000 0.643 122 A CB -1.056 17.765 19.000 -0.298 0.000 0.806 122 A HN 0.686 nan 8.150 nan 0.000 0.451 123 W N -0.068 121.268 121.300 0.060 0.000 2.699 123 W HA 0.098 4.749 4.660 -0.014 0.000 0.249 123 W C 1.595 178.143 176.519 0.049 0.000 1.280 123 W CA 0.782 58.166 57.345 0.064 0.000 1.345 123 W CB -0.217 29.292 29.460 0.081 0.000 1.128 123 W HN 0.528 nan 8.180 nan 0.000 0.642 124 I N -0.707 119.989 120.570 0.210 0.000 4.082 124 I HA 0.282 4.445 4.170 -0.012 0.000 0.337 124 I C 1.207 177.367 176.117 0.071 0.000 1.352 124 I CA -0.621 60.759 61.300 0.133 0.000 1.097 124 I CB -0.492 37.585 38.000 0.127 0.000 1.048 124 I HN -0.236 nan 8.210 nan 0.000 0.393 125 R N 1.871 122.397 120.500 0.042 0.000 2.585 125 R HA 0.265 4.598 4.340 -0.012 0.000 0.275 125 R C 0.973 177.281 176.300 0.012 0.000 1.018 125 R CA 0.726 56.833 56.100 0.012 0.000 1.072 125 R CB -0.096 30.191 30.300 -0.022 0.000 0.953 125 R HN 0.420 nan 8.270 nan 0.000 0.419 126 G N 1.854 110.660 108.800 0.010 0.000 2.189 126 G HA2 -0.344 3.609 3.960 -0.012 0.000 0.267 126 G HA3 -0.344 3.609 3.960 -0.012 0.000 0.267 126 G C 0.085 174.994 174.900 0.014 0.000 0.975 126 G CA 0.333 45.438 45.100 0.009 0.000 0.644 126 G HN 0.763 nan 8.290 nan 0.000 0.537 127 c N 0.181 118.794 118.600 0.021 0.000 2.536 127 c HA 0.612 5.175 4.570 -0.012 0.000 0.396 127 c C 1.172 175.272 174.090 0.016 0.000 1.279 127 c CA -0.732 55.609 56.329 0.020 0.000 2.148 127 c CB 0.856 43.381 42.510 0.026 0.000 2.584 127 c HN 0.559 nan 8.230 nan 0.000 0.579 128 R N 2.658 123.165 120.500 0.012 0.000 2.308 128 R HA 0.557 4.890 4.340 -0.012 0.000 0.325 128 R C -0.753 175.553 176.300 0.009 0.000 1.161 128 R CA 0.077 56.182 56.100 0.009 0.000 1.022 128 R CB -0.191 30.113 30.300 0.006 0.000 1.091 128 R HN 0.718 nan 8.270 nan 0.000 0.497 129 L N 0.000 121.230 121.223 0.011 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.846 54.840 0.010 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