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 1at5_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE XXNGMNAWVA 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 0.000 176.615 176.600 0.025 0.000 0.988 1 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 1 K CB 0.000 32.403 32.500 -0.162 0.000 1.064 2 V N 5.295 125.212 119.914 0.005 0.000 2.318 2 V HA 0.390 4.503 4.120 -0.011 0.000 0.271 2 V C -0.185 175.954 176.094 0.074 0.000 1.030 2 V CA -0.528 61.838 62.300 0.109 0.000 0.844 2 V CB 0.157 32.044 31.823 0.107 0.000 1.015 2 V HN 0.549 nan 8.190 nan 0.000 0.460 3 F N 2.601 122.572 119.950 0.035 0.000 2.410 3 F HA 0.547 5.076 4.527 0.003 0.000 0.334 3 F C 1.328 177.040 175.800 -0.147 0.000 1.134 3 F CA 0.588 58.540 58.000 -0.080 0.000 1.227 3 F CB 0.834 39.729 39.000 -0.175 0.000 1.194 3 F HN 0.536 nan 8.300 nan 0.000 0.571 4 G N 1.763 110.595 108.800 0.054 0.000 2.476 4 G HA2 0.233 4.186 3.960 -0.011 0.000 0.286 4 G HA3 0.233 4.186 3.960 -0.011 0.000 0.286 4 G C 0.695 175.450 174.900 -0.242 0.000 1.177 4 G CA -0.590 44.487 45.100 -0.039 0.000 0.870 4 G HN 0.779 nan 8.290 nan 0.000 0.528 5 R N 0.210 120.566 120.500 -0.240 0.000 2.097 5 R HA -0.147 4.186 4.340 -0.011 0.000 0.236 5 R C 2.363 178.566 176.300 -0.162 0.000 1.135 5 R CA 2.321 58.244 56.100 -0.295 0.000 0.934 5 R CB -0.691 29.656 30.300 0.077 0.000 0.846 5 R HN 0.548 nan 8.270 nan 0.000 0.431 6 c N 0.584 119.155 118.600 -0.048 0.000 2.435 6 c HA -0.025 4.538 4.570 -0.011 0.000 0.279 6 c C 2.536 176.614 174.090 -0.019 0.000 1.321 6 c CA 0.717 57.036 56.329 -0.017 0.000 1.752 6 c CB -0.827 41.687 42.510 0.007 0.000 1.959 6 c HN 0.663 nan 8.230 nan 0.000 0.500 7 E N 0.702 120.901 120.200 -0.001 0.000 2.058 7 E HA -0.249 4.094 4.350 -0.011 0.000 0.194 7 E C 2.051 178.705 176.600 0.090 0.000 0.997 7 E CA 1.200 57.651 56.400 0.084 0.000 0.801 7 E CB -0.182 29.608 29.700 0.150 0.000 0.746 7 E HN 0.508 nan 8.360 nan 0.000 0.450 8 L N 0.875 122.057 121.223 -0.069 0.000 2.056 8 L HA -0.061 4.272 4.340 -0.011 0.000 0.207 8 L C 2.309 179.027 176.870 -0.253 0.000 1.078 8 L CA 2.158 56.757 54.840 -0.402 0.000 0.749 8 L CB -0.800 40.871 42.059 -0.646 0.000 0.901 8 L HN 0.181 nan 8.230 nan 0.000 0.433 9 A N -0.317 122.412 122.820 -0.151 0.000 1.892 9 A HA -0.204 4.109 4.320 -0.011 0.000 0.218 9 A C 2.460 180.014 177.584 -0.050 0.000 1.188 9 A CA 2.195 54.191 52.037 -0.067 0.000 0.631 9 A CB -1.283 17.714 19.000 -0.006 0.000 0.822 9 A HN 0.595 nan 8.150 nan 0.000 0.447 10 A N -0.414 122.386 122.820 -0.033 0.000 1.902 10 A HA 0.184 4.497 4.320 -0.011 0.000 0.217 10 A C 2.498 180.068 177.584 -0.022 0.000 1.181 10 A CA 2.085 54.112 52.037 -0.017 0.000 0.623 10 A CB -0.961 18.041 19.000 0.003 0.000 0.818 10 A HN 1.091 nan 8.150 nan 0.000 0.443 11 A N -0.721 122.091 122.820 -0.014 0.000 1.930 11 A HA -0.052 4.262 4.320 -0.011 0.000 0.217 11 A C 2.246 179.867 177.584 0.062 0.000 1.175 11 A CA 1.674 53.735 52.037 0.040 0.000 0.627 11 A CB -0.487 18.545 19.000 0.053 0.000 0.815 11 A HN 0.523 nan 8.150 nan 0.000 0.443 12 M N -0.877 118.676 119.600 -0.078 0.000 2.132 12 M HA -0.123 4.350 4.480 -0.011 0.000 0.263 12 M C 2.274 178.510 176.300 -0.106 0.000 1.065 12 M CA 1.953 57.173 55.300 -0.134 0.000 1.122 12 M CB -0.272 32.206 32.600 -0.203 0.000 1.365 12 M HN 0.489 nan 8.290 nan 0.000 0.411 13 K N 0.695 121.051 120.400 -0.074 0.000 2.026 13 K HA -0.217 4.096 4.320 -0.011 0.000 0.208 13 K C 2.109 178.664 176.600 -0.074 0.000 1.048 13 K CA 1.592 57.845 56.287 -0.058 0.000 0.929 13 K CB -0.155 32.327 32.500 -0.030 0.000 0.713 13 K HN 0.141 nan 8.250 nan 0.000 0.439 14 R N -0.311 120.131 120.500 -0.097 0.000 2.127 14 R HA -0.151 4.182 4.340 -0.011 0.000 0.238 14 R C 1.127 177.272 176.300 -0.259 0.000 1.134 14 R CA 1.882 57.874 56.100 -0.179 0.000 0.975 14 R CB -0.193 29.966 30.300 -0.234 0.000 0.865 14 R HN 0.424 nan 8.270 nan 0.000 0.447 15 H N -1.407 117.587 119.070 -0.126 0.000 2.533 15 H HA 0.216 4.764 4.556 -0.013 0.000 0.271 15 H C 0.671 175.887 175.328 -0.187 0.000 1.000 15 H CA 0.605 56.559 56.048 -0.157 0.000 1.149 15 H CB 0.798 30.443 29.762 -0.195 0.000 1.375 15 H HN 0.538 nan 8.280 nan 0.000 0.582 16 G N 0.688 109.441 108.800 -0.077 0.000 2.182 16 G HA2 -0.272 3.681 3.960 -0.011 0.000 0.248 16 G HA3 -0.272 3.681 3.960 -0.011 0.000 0.248 16 G C 0.767 175.599 174.900 -0.113 0.000 1.042 16 G CA 0.344 45.405 45.100 -0.064 0.000 0.775 16 G HN 0.456 nan 8.290 nan 0.000 0.501 17 L N -0.466 120.619 121.223 -0.230 0.000 2.477 17 L HA 0.166 4.499 4.340 -0.011 0.000 0.220 17 L C 1.291 178.076 176.870 -0.142 0.000 1.106 17 L CA 0.126 54.704 54.840 -0.437 0.000 0.851 17 L CB 0.053 41.571 42.059 -0.902 0.000 0.994 17 L HN 0.268 nan 8.230 nan 0.000 0.462 18 D N 1.421 121.812 120.400 -0.015 0.000 2.412 18 D HA -0.084 4.550 4.640 -0.011 0.000 0.257 18 D C 0.563 176.956 176.300 0.155 0.000 1.217 18 D CA 0.602 54.665 54.000 0.105 0.000 0.897 18 D CB 0.127 40.967 40.800 0.067 0.000 1.132 18 D HN 0.072 nan 8.370 nan 0.000 0.493 19 N N 2.466 121.310 118.700 0.240 0.000 2.782 19 N HA -0.307 4.426 4.740 -0.011 0.000 0.251 19 N C -0.740 174.896 175.510 0.209 0.000 1.101 19 N CA 0.315 53.486 53.050 0.203 0.000 0.764 19 N CB -1.661 36.888 38.487 0.103 0.000 1.122 19 N HN 0.552 nan 8.380 nan 0.000 0.561 20 Y N 2.426 122.847 120.300 0.202 0.000 2.650 20 Y HA 0.017 4.561 4.550 -0.010 0.000 0.331 20 Y C 1.237 177.322 175.900 0.309 0.000 1.165 20 Y CA 0.505 58.705 58.100 0.167 0.000 1.473 20 Y CB 0.383 38.861 38.460 0.029 0.000 1.224 20 Y HN 0.042 nan 8.280 nan 0.000 0.533 21 R N 4.081 124.392 120.500 -0.316 0.000 3.641 21 R HA -0.207 4.126 4.340 -0.011 0.000 0.286 21 R C 0.995 177.291 176.300 -0.008 0.000 1.153 21 R CA 0.973 57.010 56.100 -0.105 0.000 0.775 21 R CB -2.151 28.194 30.300 0.074 0.000 1.215 21 R HN 1.435 nan 8.270 nan 0.000 0.474 22 G N -1.598 107.178 108.800 -0.041 0.000 2.179 22 G HA2 -0.374 3.579 3.960 -0.011 0.000 0.260 22 G HA3 -0.374 3.579 3.960 -0.011 0.000 0.260 22 G C -0.202 174.587 174.900 -0.185 0.000 0.977 22 G CA 0.482 45.497 45.100 -0.141 0.000 0.641 22 G HN 0.381 nan 8.290 nan 0.000 0.533 23 Y N 2.399 122.763 120.300 0.106 0.000 2.404 23 Y HA 0.526 5.070 4.550 -0.011 0.000 0.344 23 Y C 1.246 177.266 175.900 0.201 0.000 0.970 23 Y CA -0.234 57.911 58.100 0.076 0.000 1.180 23 Y CB 1.135 39.522 38.460 -0.123 0.000 1.138 23 Y HN 0.376 nan 8.280 nan 0.000 0.510 24 S N 2.442 118.290 115.700 0.246 0.000 2.576 24 S HA -0.036 4.427 4.470 -0.011 0.000 0.272 24 S C 1.163 175.960 174.600 0.328 0.000 1.352 24 S CA -0.708 57.636 58.200 0.240 0.000 1.021 24 S CB 0.723 64.022 63.200 0.165 0.000 0.887 24 S HN 0.765 nan 8.310 nan 0.000 0.542 25 L N 2.853 124.251 121.223 0.291 0.000 2.081 25 L HA 0.067 4.401 4.340 -0.011 0.000 0.212 25 L C 2.483 179.511 176.870 0.264 0.000 1.080 25 L CA 2.458 57.477 54.840 0.298 0.000 0.754 25 L CB -1.541 40.617 42.059 0.166 0.000 0.893 25 L HN 1.019 nan 8.230 nan 0.000 0.433 26 G N -0.868 108.069 108.800 0.228 0.000 2.475 26 G HA2 -0.328 3.625 3.960 -0.011 0.000 0.220 26 G HA3 -0.328 3.625 3.960 -0.011 0.000 0.220 26 G C 1.497 176.505 174.900 0.180 0.000 1.125 26 G CA 0.900 46.152 45.100 0.253 0.000 0.755 26 G HN 0.484 nan 8.290 nan 0.000 0.565 27 N N 0.235 119.016 118.700 0.136 0.000 2.120 27 N HA -0.115 4.618 4.740 -0.011 0.000 0.188 27 N C 2.002 177.376 175.510 -0.227 0.000 1.024 27 N CA 1.299 54.368 53.050 0.032 0.000 0.852 27 N CB -0.313 38.122 38.487 -0.086 0.000 1.003 27 N HN 0.604 nan 8.380 nan 0.000 0.424 28 W N 1.199 122.417 121.300 -0.137 0.000 2.381 28 W HA -0.033 4.620 4.660 -0.012 0.000 0.301 28 W C 2.377 178.741 176.519 -0.259 0.000 1.205 28 W CA 0.089 57.261 57.345 -0.288 0.000 1.285 28 W CB -0.761 28.540 29.460 -0.265 0.000 1.133 28 W HN -0.195 nan 8.180 nan 0.000 0.521 29 V N -0.358 119.580 119.914 0.039 0.000 2.358 29 V HA -0.332 3.781 4.120 -0.011 0.000 0.246 29 V C 2.177 178.060 176.094 -0.351 0.000 1.047 29 V CA 1.724 64.002 62.300 -0.036 0.000 1.035 29 V CB -1.229 30.646 31.823 0.085 0.000 0.658 29 V HN 0.440 nan 8.190 nan 0.000 0.452 30 c N 0.425 118.649 118.600 -0.628 0.000 2.429 30 c HA -0.093 4.470 4.570 -0.011 0.000 0.277 30 c C 3.101 176.818 174.090 -0.620 0.000 1.262 30 c CA 0.858 56.481 56.329 -1.177 0.000 1.733 30 c CB -1.204 40.845 42.510 -0.767 0.000 2.010 30 c HN 0.581 nan 8.230 nan 0.000 0.483 31 A N 0.512 123.164 122.820 -0.280 0.000 1.883 31 A HA 0.047 4.360 4.320 -0.011 0.000 0.217 31 A C 2.503 179.945 177.584 -0.237 0.000 1.186 31 A CA 2.448 54.374 52.037 -0.185 0.000 0.624 31 A CB -1.286 17.481 19.000 -0.389 0.000 0.822 31 A HN 0.872 nan 8.150 nan 0.000 0.444 32 A N -0.175 122.501 122.820 -0.241 0.000 1.902 32 A HA -0.171 4.143 4.320 -0.011 0.000 0.217 32 A C 2.066 179.459 177.584 -0.318 0.000 1.181 32 A CA 2.464 54.415 52.037 -0.142 0.000 0.623 32 A CB -0.449 18.568 19.000 0.028 0.000 0.818 32 A HN 0.502 nan 8.150 nan 0.000 0.443 33 K N -0.609 119.373 120.400 -0.696 0.000 2.009 33 K HA -0.132 4.182 4.320 -0.011 0.000 0.210 33 K C 1.274 177.360 176.600 -0.856 0.000 1.049 33 K CA 2.012 57.495 56.287 -1.341 0.000 0.929 33 K CB -0.604 30.849 32.500 -1.746 0.000 0.714 33 K HN 0.370 nan 8.250 nan 0.000 0.440 34 F N 0.961 120.698 119.950 -0.356 0.000 2.664 34 F HA 0.159 4.681 4.527 -0.010 0.000 0.296 34 F C 2.036 177.769 175.800 -0.111 0.000 1.125 34 F CA 0.458 58.343 58.000 -0.192 0.000 1.444 34 F CB -0.062 38.855 39.000 -0.140 0.000 1.114 34 F HN 0.079 nan 8.300 nan 0.000 0.576 35 E N -0.257 119.963 120.200 0.032 0.000 2.122 35 E HA -0.042 4.302 4.350 -0.011 0.000 0.190 35 E C 1.825 178.447 176.600 0.036 0.000 0.977 35 E CA 1.518 57.962 56.400 0.073 0.000 0.820 35 E CB -0.144 29.617 29.700 0.101 0.000 0.770 35 E HN 0.405 nan 8.360 nan 0.000 0.462 36 S N -1.019 114.664 115.700 -0.028 0.000 2.817 36 S HA 0.099 4.562 4.470 -0.011 0.000 0.262 36 S C 0.434 175.006 174.600 -0.047 0.000 1.051 36 S CA 0.200 58.398 58.200 -0.004 0.000 1.185 36 S CB 0.194 63.420 63.200 0.042 0.000 1.152 36 S HN 0.081 nan 8.310 nan 0.000 0.653 37 N N 1.099 119.681 118.700 -0.197 0.000 2.747 37 N HA -0.222 4.511 4.740 -0.011 0.000 0.249 37 N C -0.376 175.029 175.510 -0.175 0.000 1.107 37 N CA 0.972 53.832 53.050 -0.317 0.000 0.707 37 N CB -2.280 36.135 38.487 -0.119 0.000 1.054 37 N HN 0.606 nan 8.380 nan 0.000 0.555 38 F N -4.061 115.881 119.950 -0.013 0.000 2.884 38 F HA -0.253 4.267 4.527 -0.012 0.000 0.294 38 F C 0.710 176.579 175.800 0.115 0.000 0.723 38 F CA 0.672 58.694 58.000 0.037 0.000 1.294 38 F CB -2.140 36.905 39.000 0.075 0.000 1.551 38 F HN 0.405 nan 8.300 nan 0.000 0.363 39 N N 0.998 119.836 118.700 0.230 0.000 2.426 39 N HA 0.308 5.042 4.740 -0.011 0.000 0.257 39 N C 1.192 176.800 175.510 0.164 0.000 1.002 39 N CA 0.644 53.802 53.050 0.180 0.000 0.942 39 N CB 1.194 39.749 38.487 0.114 0.000 1.112 39 N HN 0.221 nan 8.380 nan 0.000 0.499 40 T N 0.776 115.443 114.554 0.188 0.000 2.962 40 T HA -0.127 4.216 4.350 -0.011 0.000 0.270 40 T C 0.955 175.730 174.700 0.126 0.000 1.088 40 T CA 1.206 63.404 62.100 0.163 0.000 1.127 40 T CB -0.082 68.896 68.868 0.182 0.000 0.883 40 T HN 0.584 nan 8.240 nan 0.000 0.493 41 Q N 0.792 120.657 119.800 0.109 0.000 2.320 41 Q HA 0.482 4.815 4.340 -0.011 0.000 0.201 41 Q C 0.725 176.777 176.000 0.086 0.000 0.910 41 Q CA -0.274 55.587 55.803 0.096 0.000 0.946 41 Q CB 0.237 29.020 28.738 0.075 0.000 1.062 41 Q HN 0.684 nan 8.270 nan 0.000 0.503 42 A N 1.793 124.661 122.820 0.080 0.000 2.511 42 A HA 0.294 4.607 4.320 -0.011 0.000 0.242 42 A C 0.386 177.981 177.584 0.019 0.000 1.069 42 A CA 0.277 52.344 52.037 0.049 0.000 0.763 42 A CB 0.145 19.175 19.000 0.050 0.000 1.001 42 A HN 0.225 nan 8.150 nan 0.000 0.498 43 T N 0.454 114.988 114.554 -0.033 0.000 2.912 43 T HA 0.695 5.038 4.350 -0.011 0.000 0.299 43 T C -1.009 173.614 174.700 -0.127 0.000 1.052 43 T CA -1.061 60.948 62.100 -0.151 0.000 0.996 43 T CB 1.527 70.289 68.868 -0.177 0.000 1.070 43 T HN 0.581 nan 8.240 nan 0.000 0.465 44 N N 1.048 119.643 118.700 -0.176 0.000 2.369 44 N HA 0.392 5.126 4.740 -0.011 0.000 0.287 44 N C -1.299 174.143 175.510 -0.113 0.000 1.067 44 N CA -0.741 52.249 53.050 -0.101 0.000 0.888 44 N CB 2.976 41.436 38.487 -0.045 0.000 1.616 44 N HN 0.574 nan 8.380 nan 0.000 0.482 45 R N 1.197 121.653 120.500 -0.074 0.000 2.410 45 R HA 0.359 4.692 4.340 -0.011 0.000 0.288 45 R C -0.519 175.767 176.300 -0.023 0.000 1.051 45 R CA -0.063 56.005 56.100 -0.053 0.000 1.021 45 R CB 0.334 30.613 30.300 -0.035 0.000 1.032 45 R HN 0.581 nan 8.270 nan 0.000 0.481 46 N N -0.501 118.193 118.700 -0.011 0.000 2.483 46 N HA 0.194 4.927 4.740 -0.011 0.000 0.285 46 N C 0.410 175.922 175.510 0.003 0.000 1.210 46 N CA -0.290 52.762 53.050 0.004 0.000 0.931 46 N CB 1.501 40.000 38.487 0.020 0.000 1.220 46 N HN 0.730 nan 8.380 nan 0.000 0.542 47 T N -2.779 111.779 114.554 0.007 0.000 2.867 47 T HA -0.179 4.164 4.350 -0.011 0.000 0.268 47 T C 1.062 175.762 174.700 -0.000 0.000 1.057 47 T CA 1.232 63.334 62.100 0.003 0.000 1.136 47 T CB -0.386 68.485 68.868 0.006 0.000 0.874 47 T HN 0.677 nan 8.240 nan 0.000 0.466 48 D N 1.239 121.640 120.400 0.001 0.000 2.363 48 D HA 0.196 4.829 4.640 -0.011 0.000 0.226 48 D C 1.671 177.960 176.300 -0.018 0.000 1.020 48 D CA 0.682 54.676 54.000 -0.010 0.000 0.892 48 D CB -0.825 39.969 40.800 -0.011 0.000 0.900 48 D HN 0.654 nan 8.370 nan 0.000 0.531 49 G N -0.102 108.691 108.800 -0.010 0.000 2.213 49 G HA2 -0.285 3.668 3.960 -0.011 0.000 0.236 49 G HA3 -0.285 3.668 3.960 -0.011 0.000 0.236 49 G C 0.473 175.372 174.900 -0.002 0.000 0.991 49 G CA 0.407 45.501 45.100 -0.010 0.000 0.629 49 G HN 0.828 nan 8.290 nan 0.000 0.517 50 S N -0.376 115.323 115.700 -0.001 0.000 2.655 50 S HA 0.763 5.226 4.470 -0.011 0.000 0.265 50 S C -0.019 174.597 174.600 0.028 0.000 1.240 50 S CA 0.693 58.907 58.200 0.023 0.000 0.986 50 S CB 2.038 65.249 63.200 0.019 0.000 0.985 50 S HN 0.730 nan 8.310 nan 0.000 0.562 51 T N 1.254 115.843 114.554 0.059 0.000 2.912 51 T HA 0.463 4.806 4.350 -0.011 0.000 0.299 51 T C -1.646 172.982 174.700 -0.119 0.000 1.052 51 T CA -0.731 61.315 62.100 -0.090 0.000 0.996 51 T CB 1.426 70.164 68.868 -0.216 0.000 1.070 51 T HN 0.627 nan 8.240 nan 0.000 0.465 52 D N 1.558 121.831 120.400 -0.211 0.000 2.177 52 D HA 0.420 5.053 4.640 -0.011 0.000 0.247 52 D C -0.913 175.218 176.300 -0.282 0.000 1.063 52 D CA 0.026 53.978 54.000 -0.079 0.000 0.867 52 D CB 1.103 41.908 40.800 0.009 0.000 1.168 52 D HN 0.417 nan 8.370 nan 0.000 0.445 53 Y N 0.138 120.502 120.300 0.106 0.000 2.425 53 Y HA 0.508 5.050 4.550 -0.013 0.000 0.344 53 Y C 1.065 177.022 175.900 0.094 0.000 0.969 53 Y CA -0.398 57.757 58.100 0.091 0.000 1.052 53 Y CB 2.229 40.739 38.460 0.083 0.000 1.215 53 Y HN 0.655 nan 8.280 nan 0.000 0.451 54 G N 1.770 110.702 108.800 0.220 0.000 2.725 54 G HA2 -0.290 3.663 3.960 -0.011 0.000 0.220 54 G HA3 -0.290 3.663 3.960 -0.011 0.000 0.220 54 G C 0.555 175.531 174.900 0.126 0.000 1.357 54 G CA -0.093 45.105 45.100 0.164 0.000 0.866 54 G HN 0.855 nan 8.290 nan 0.000 0.548 55 I N -0.243 120.388 120.570 0.102 0.000 2.335 55 I HA -0.013 4.150 4.170 -0.011 0.000 0.251 55 I C 2.072 178.222 176.117 0.055 0.000 1.129 55 I CA 1.654 62.998 61.300 0.075 0.000 1.402 55 I CB -0.122 37.899 38.000 0.034 0.000 1.069 55 I HN 0.383 nan 8.210 nan 0.000 0.424 56 L N 0.296 121.573 121.223 0.090 0.000 2.769 56 L HA 0.182 4.515 4.340 -0.011 0.000 0.240 56 L C 0.074 177.162 176.870 0.362 0.000 1.163 56 L CA -0.165 54.766 54.840 0.151 0.000 0.962 56 L CB 0.146 42.275 42.059 0.117 0.000 1.258 56 L HN 0.190 nan 8.230 nan 0.000 0.513 57 Q N 1.236 121.182 119.800 0.244 0.000 2.443 57 Q HA -0.187 4.147 4.340 -0.011 0.000 0.337 57 Q C -0.186 175.965 176.000 0.250 0.000 1.401 57 Q CA 0.980 56.917 55.803 0.223 0.000 0.943 57 Q CB -1.577 27.278 28.738 0.195 0.000 1.177 57 Q HN 0.499 nan 8.270 nan 0.000 0.394 58 I N 1.155 121.885 120.570 0.267 0.000 2.496 58 I HA 0.052 4.215 4.170 -0.011 0.000 0.285 58 I C 1.308 177.631 176.117 0.342 0.000 1.080 58 I CA 0.014 61.460 61.300 0.244 0.000 1.404 58 I CB 0.545 38.667 38.000 0.203 0.000 1.403 58 I HN 0.181 nan 8.210 nan 0.000 0.539 59 N N 3.998 122.936 118.700 0.395 0.000 2.514 59 N HA 0.001 4.734 4.740 -0.011 0.000 0.277 59 N C 1.001 176.743 175.510 0.387 0.000 1.126 59 N CA -0.054 53.226 53.050 0.383 0.000 0.978 59 N CB 1.254 39.961 38.487 0.366 0.000 1.106 59 N HN 0.716 nan 8.380 nan 0.000 0.461 60 S N 3.406 119.286 115.700 0.300 0.000 2.489 60 S HA -0.076 4.387 4.470 -0.011 0.000 0.228 60 S C 1.702 176.317 174.600 0.023 0.000 0.995 60 S CA 0.324 58.644 58.200 0.201 0.000 0.934 60 S CB 0.008 63.369 63.200 0.269 0.000 0.771 60 S HN 0.709 nan 8.310 nan 0.000 0.522 61 R N -0.630 119.840 120.500 -0.050 0.000 2.189 61 R HA 0.058 4.391 4.340 -0.011 0.000 0.218 61 R C 1.001 176.921 176.300 -0.633 0.000 1.074 61 R CA 1.378 57.268 56.100 -0.349 0.000 0.991 61 R CB -0.055 29.975 30.300 -0.451 0.000 0.883 61 R HN 0.624 nan 8.270 nan 0.000 0.457 62 W N -2.895 118.224 121.300 -0.301 0.000 3.520 62 W HA 0.241 4.893 4.660 -0.012 0.000 0.223 62 W C 1.022 177.091 176.519 -0.751 0.000 1.110 62 W CA -0.689 56.246 57.345 -0.683 0.000 1.552 62 W CB -0.095 28.630 29.460 -1.224 0.000 0.775 62 W HN -0.017 nan 8.180 nan 0.000 0.794 63 W N 0.001 121.432 121.300 0.218 0.000 2.735 63 W HA 0.260 4.913 4.660 -0.011 0.000 0.264 63 W C 0.844 177.400 176.519 0.062 0.000 1.233 63 W CA 0.173 57.593 57.345 0.125 0.000 1.408 63 W CB -0.189 29.331 29.460 0.101 0.000 1.038 63 W HN -0.300 nan 8.180 nan 0.000 0.603 64 c N -0.696 118.026 118.600 0.202 0.000 3.154 64 c HA 0.697 5.260 4.570 -0.011 0.000 0.312 64 c C -0.630 173.460 174.090 0.001 0.000 1.349 64 c CA -1.329 55.047 56.329 0.078 0.000 1.518 64 c CB 1.020 43.548 42.510 0.031 0.000 1.934 64 c HN 0.172 nan 8.230 nan 0.000 0.462 65 N N 0.645 119.319 118.700 -0.044 0.000 2.424 65 N HA 0.486 5.219 4.740 -0.011 0.000 0.271 65 N C -0.048 175.404 175.510 -0.096 0.000 0.985 65 N CA -0.125 52.892 53.050 -0.056 0.000 0.921 65 N CB 1.090 39.551 38.487 -0.043 0.000 1.149 65 N HN 0.846 nan 8.380 nan 0.000 0.492 66 D N 2.273 122.630 120.400 -0.071 0.000 2.469 66 D HA 0.181 4.814 4.640 -0.011 0.000 0.215 66 D C 0.929 177.221 176.300 -0.013 0.000 1.154 66 D CA 0.018 53.978 54.000 -0.066 0.000 0.832 66 D CB -0.420 40.377 40.800 -0.005 0.000 1.008 66 D HN 0.705 nan 8.370 nan 0.000 0.506 67 G N 2.177 110.965 108.800 -0.020 0.000 2.225 67 G HA2 -0.375 3.578 3.960 -0.011 0.000 0.267 67 G HA3 -0.375 3.578 3.960 -0.011 0.000 0.267 67 G C 0.740 175.638 174.900 -0.003 0.000 1.024 67 G CA 0.692 45.784 45.100 -0.014 0.000 0.784 67 G HN 0.697 nan 8.290 nan 0.000 0.507 68 R N -2.140 118.364 120.500 0.006 0.000 2.478 68 R HA 0.254 4.587 4.340 -0.011 0.000 0.377 68 R C -0.181 176.120 176.300 0.002 0.000 0.853 68 R CA 0.313 56.419 56.100 0.009 0.000 1.113 68 R CB -0.163 30.154 30.300 0.028 0.000 1.725 68 R HN 0.154 nan 8.270 nan 0.000 0.524 69 T N 3.277 117.824 114.554 -0.011 0.000 3.254 69 T HA 0.343 4.686 4.350 -0.011 0.000 0.385 69 T C -2.615 172.044 174.700 -0.068 0.000 1.528 69 T CA -1.484 60.595 62.100 -0.035 0.000 1.212 69 T CB 1.336 70.184 68.868 -0.033 0.000 1.145 69 T HN 0.006 nan 8.240 nan 0.000 0.631 70 P HA 0.140 nan 4.420 nan 0.000 0.257 70 P C 0.888 178.127 177.300 -0.102 0.000 1.162 70 P CA 0.906 63.964 63.100 -0.069 0.000 0.762 70 P CB 0.095 31.762 31.700 -0.055 0.000 0.753 71 G N 2.586 111.323 108.800 -0.105 0.000 2.381 71 G HA2 -0.056 3.898 3.960 -0.011 0.000 0.281 71 G HA3 -0.056 3.898 3.960 -0.011 0.000 0.281 71 G C 0.008 174.784 174.900 -0.207 0.000 0.984 71 G CA 0.152 45.170 45.100 -0.136 0.000 1.339 71 G HN 0.738 nan 8.290 nan 0.000 0.485 72 S N 0.381 115.955 115.700 -0.209 0.000 2.568 72 S HA 0.865 5.328 4.470 -0.011 0.000 0.293 72 S C 0.060 174.506 174.600 -0.258 0.000 1.089 72 S CA -1.181 56.840 58.200 -0.299 0.000 0.945 72 S CB 2.174 65.235 63.200 -0.233 0.000 1.077 72 S HN 0.688 nan 8.310 nan 0.000 0.485 73 R N 1.089 121.391 120.500 -0.330 0.000 2.500 73 R HA 0.415 4.748 4.340 -0.011 0.000 0.277 73 R C -0.306 175.914 176.300 -0.135 0.000 1.026 73 R CA -0.513 55.466 56.100 -0.202 0.000 1.058 73 R CB 0.640 30.833 30.300 -0.179 0.000 1.078 73 R HN 0.868 nan 8.270 nan 0.000 0.509 74 N N 2.659 121.320 118.700 -0.065 0.000 2.886 74 N HA 0.114 4.847 4.740 -0.011 0.000 0.285 74 N C 0.611 176.146 175.510 0.042 0.000 1.706 74 N CA -0.092 52.954 53.050 -0.007 0.000 0.904 74 N CB 0.461 38.942 38.487 -0.009 0.000 1.224 74 N HN 0.495 nan 8.380 nan 0.000 0.488 75 L N -0.329 120.925 121.223 0.052 0.000 2.187 75 L HA -0.145 4.188 4.340 -0.011 0.000 0.213 75 L C 1.668 178.685 176.870 0.245 0.000 1.100 75 L CA 0.968 55.889 54.840 0.136 0.000 0.765 75 L CB -0.252 41.842 42.059 0.058 0.000 0.904 75 L HN 0.572 nan 8.230 nan 0.000 0.437 76 c N -0.229 118.541 118.600 0.284 0.000 2.697 76 c HA 0.124 4.687 4.570 -0.011 0.000 0.267 76 c C 0.893 175.049 174.090 0.109 0.000 1.278 76 c CA -0.721 55.731 56.329 0.205 0.000 1.708 76 c CB -1.434 41.200 42.510 0.208 0.000 1.860 76 c HN 0.591 nan 8.230 nan 0.000 0.589 77 N N 1.830 120.583 118.700 0.088 0.000 2.696 77 N HA -0.185 4.548 4.740 -0.011 0.000 0.256 77 N C -0.651 174.877 175.510 0.030 0.000 1.031 77 N CA 1.526 54.604 53.050 0.047 0.000 0.730 77 N CB -1.348 37.163 38.487 0.040 0.000 0.894 77 N HN 0.772 nan 8.380 nan 0.000 0.544 78 I N -4.279 116.306 120.570 0.025 0.000 2.908 78 I HA 0.602 4.765 4.170 -0.011 0.000 0.300 78 I C -2.859 173.244 176.117 -0.023 0.000 1.385 78 I CA -2.186 59.115 61.300 0.003 0.000 1.004 78 I CB 2.940 40.943 38.000 0.006 0.000 1.309 78 I HN -0.282 nan 8.210 nan 0.000 0.449 79 P HA 0.184 nan 4.420 nan 0.000 0.279 79 P C 0.475 177.688 177.300 -0.145 0.000 1.239 79 P CA -0.247 62.802 63.100 -0.085 0.000 0.789 79 P CB 1.481 33.139 31.700 -0.068 0.000 0.933 80 c N 1.511 119.944 118.600 -0.277 0.000 2.410 80 c HA -0.131 4.433 4.570 -0.011 0.000 0.281 80 c C 2.921 176.758 174.090 -0.421 0.000 1.318 80 c CA 1.785 57.796 56.329 -0.530 0.000 1.776 80 c CB -1.956 39.773 42.510 -1.301 0.000 1.942 80 c HN 0.709 nan 8.230 nan 0.000 0.508 81 S N 1.824 117.366 115.700 -0.264 0.000 2.419 81 S HA -0.083 4.380 4.470 -0.011 0.000 0.233 81 S C 1.887 176.461 174.600 -0.044 0.000 1.016 81 S CA 1.255 59.394 58.200 -0.102 0.000 0.974 81 S CB -0.472 62.695 63.200 -0.055 0.000 0.786 81 S HN 0.653 nan 8.310 nan 0.000 0.492 82 A N 1.600 124.387 122.820 -0.055 0.000 2.121 82 A HA 0.253 4.566 4.320 -0.011 0.000 0.218 82 A C 2.075 179.656 177.584 -0.006 0.000 1.154 82 A CA 0.891 52.914 52.037 -0.024 0.000 0.679 82 A CB -0.681 18.302 19.000 -0.027 0.000 0.795 82 A HN 0.594 nan 8.150 nan 0.000 0.458 83 L N -0.908 120.315 121.223 -0.001 0.000 2.599 83 L HA 0.110 4.443 4.340 -0.011 0.000 0.230 83 L C 1.357 178.279 176.870 0.086 0.000 1.141 83 L CA 0.161 55.028 54.840 0.045 0.000 0.877 83 L CB -0.162 41.947 42.059 0.084 0.000 1.009 83 L HN 0.338 nan 8.230 nan 0.000 0.447 84 L N -1.490 119.784 121.223 0.085 0.000 2.640 84 L HA 0.148 4.481 4.340 -0.011 0.000 0.230 84 L C 1.354 178.272 176.870 0.080 0.000 1.123 84 L CA -0.163 54.741 54.840 0.107 0.000 0.900 84 L CB 0.192 42.327 42.059 0.126 0.000 1.146 84 L HN 0.091 nan 8.230 nan 0.000 0.484 85 S N 0.156 115.891 115.700 0.058 0.000 2.576 85 S HA -0.026 4.437 4.470 -0.011 0.000 0.272 85 S C 1.528 176.172 174.600 0.073 0.000 1.352 85 S CA 0.192 58.422 58.200 0.049 0.000 1.021 85 S CB 1.020 64.238 63.200 0.030 0.000 0.887 85 S HN 0.398 nan 8.310 nan 0.000 0.542 86 S N 1.429 117.164 115.700 0.058 0.000 2.515 86 S HA -0.005 4.458 4.470 -0.011 0.000 0.231 86 S C 0.286 174.961 174.600 0.125 0.000 0.987 86 S CA 0.346 58.586 58.200 0.068 0.000 0.936 86 S CB -0.326 62.866 63.200 -0.013 0.000 0.766 86 S HN 0.779 nan 8.310 nan 0.000 0.528 87 D N 1.934 122.386 120.400 0.087 0.000 2.313 87 D HA 0.232 4.865 4.640 -0.011 0.000 0.239 87 D C 1.002 177.316 176.300 0.023 0.000 1.142 87 D CA -0.773 53.275 54.000 0.080 0.000 0.847 87 D CB 0.676 41.503 40.800 0.045 0.000 1.082 87 D HN 0.405 nan 8.370 nan 0.000 0.480 88 I N 0.829 121.384 120.570 -0.024 0.000 3.564 88 I HA -0.014 4.149 4.170 -0.011 0.000 0.294 88 I C 1.127 177.042 176.117 -0.337 0.000 1.289 88 I CA -0.069 61.129 61.300 -0.171 0.000 1.325 88 I CB -0.285 37.557 38.000 -0.262 0.000 1.039 88 I HN 0.125 nan 8.210 nan 0.000 0.474 89 T N 2.064 116.399 114.554 -0.365 0.000 2.624 89 T HA -0.260 4.083 4.350 -0.011 0.000 0.268 89 T C 2.175 176.739 174.700 -0.226 0.000 1.041 89 T CA 2.246 64.115 62.100 -0.384 0.000 1.159 89 T CB -0.368 68.415 68.868 -0.142 0.000 0.863 89 T HN 0.654 nan 8.240 nan 0.000 0.434 90 A N 1.116 123.858 122.820 -0.131 0.000 1.908 90 A HA -0.123 4.190 4.320 -0.011 0.000 0.218 90 A C 2.646 180.172 177.584 -0.097 0.000 1.181 90 A CA 2.129 54.114 52.037 -0.086 0.000 0.627 90 A CB -0.934 18.040 19.000 -0.044 0.000 0.818 90 A HN 0.447 nan 8.150 nan 0.000 0.445 91 S N -0.686 114.949 115.700 -0.109 0.000 2.368 91 S HA -0.110 4.353 4.470 -0.011 0.000 0.224 91 S C 1.899 176.399 174.600 -0.166 0.000 1.029 91 S CA 1.359 59.503 58.200 -0.093 0.000 0.988 91 S CB -0.377 62.778 63.200 -0.075 0.000 0.838 91 S HN 0.346 nan 8.310 nan 0.000 0.462 92 V N 2.807 122.560 119.914 -0.268 0.000 2.358 92 V HA -0.152 3.961 4.120 -0.011 0.000 0.246 92 V C 2.091 177.987 176.094 -0.331 0.000 1.047 92 V CA 1.529 63.609 62.300 -0.368 0.000 1.035 92 V CB -0.765 30.789 31.823 -0.450 0.000 0.658 92 V HN 0.408 nan 8.190 nan 0.000 0.452 93 N N -0.577 117.979 118.700 -0.240 0.000 2.120 93 N HA -0.177 4.557 4.740 -0.011 0.000 0.188 93 N C 1.836 177.255 175.510 -0.153 0.000 1.024 93 N CA 1.761 54.701 53.050 -0.184 0.000 0.852 93 N CB -0.859 37.561 38.487 -0.111 0.000 1.003 93 N HN 0.557 nan 8.380 nan 0.000 0.424 94 c N 0.738 119.266 118.600 -0.120 0.000 2.457 94 c HA 0.216 4.779 4.570 -0.011 0.000 0.278 94 c C 2.702 176.687 174.090 -0.174 0.000 1.309 94 c CA 0.836 57.108 56.329 -0.096 0.000 1.735 94 c CB -1.214 41.276 42.510 -0.033 0.000 1.992 94 c HN 0.453 nan 8.230 nan 0.000 0.493 95 A N 0.407 123.145 122.820 -0.138 0.000 1.933 95 A HA -0.171 4.142 4.320 -0.011 0.000 0.218 95 A C 2.208 179.749 177.584 -0.071 0.000 1.175 95 A CA 1.758 53.792 52.037 -0.005 0.000 0.628 95 A CB -0.558 18.407 19.000 -0.059 0.000 0.814 95 A HN 0.755 nan 8.150 nan 0.000 0.444 96 K N -0.147 120.081 120.400 -0.288 0.000 2.057 96 K HA -0.134 4.179 4.320 -0.011 0.000 0.207 96 K C 2.067 178.647 176.600 -0.035 0.000 1.049 96 K CA 1.587 57.661 56.287 -0.355 0.000 0.931 96 K CB -0.156 31.959 32.500 -0.642 0.000 0.714 96 K HN 0.418 nan 8.250 nan 0.000 0.440 97 K N 0.727 121.081 120.400 -0.076 0.000 2.057 97 K HA -0.089 4.224 4.320 -0.011 0.000 0.206 97 K C 2.160 178.695 176.600 -0.109 0.000 1.050 97 K CA 1.208 57.486 56.287 -0.016 0.000 0.935 97 K CB -0.182 32.333 32.500 0.025 0.000 0.715 97 K HN 0.120 nan 8.250 nan 0.000 0.439 98 I N 0.551 120.867 120.570 -0.422 0.000 2.127 98 I HA -0.275 3.889 4.170 -0.011 0.000 0.241 98 I C 2.400 178.385 176.117 -0.219 0.000 1.075 98 I CA 1.115 61.981 61.300 -0.723 0.000 1.334 98 I CB -0.351 36.990 38.000 -1.099 0.000 1.040 98 I HN -0.021 nan 8.210 nan 0.000 0.405 99 V N 0.171 120.109 119.914 0.040 0.000 2.809 99 V HA -0.103 4.010 4.120 -0.011 0.000 0.256 99 V C 1.548 177.747 176.094 0.175 0.000 1.080 99 V CA 0.863 63.260 62.300 0.162 0.000 1.102 99 V CB -0.144 31.896 31.823 0.363 0.000 0.705 99 V HN 0.307 nan 8.190 nan 0.000 0.475 104 G N 1.704 110.522 108.800 0.029 0.000 2.574 104 G HA2 -0.384 3.569 3.960 -0.011 0.000 0.286 104 G HA3 -0.384 3.569 3.960 -0.011 0.000 0.286 104 G C 0.797 175.601 174.900 -0.159 0.000 1.212 104 G CA 0.506 45.621 45.100 0.026 0.000 0.979 104 G HN 0.245 nan 8.290 nan 0.000 0.557 105 M N 1.619 120.914 119.600 -0.509 0.000 2.630 105 M HA 0.021 4.494 4.480 -0.011 0.000 0.254 105 M C 2.038 178.227 176.300 -0.183 0.000 1.092 105 M CA 0.624 55.470 55.300 -0.758 0.000 1.087 105 M CB -0.391 30.834 32.600 -2.292 0.000 1.453 105 M HN 0.476 nan 8.290 nan 0.000 0.509 106 N N 0.994 119.735 118.700 0.068 0.000 2.519 106 N HA -0.081 4.652 4.740 -0.011 0.000 0.186 106 N C 1.598 177.170 175.510 0.103 0.000 1.062 106 N CA 1.053 54.263 53.050 0.268 0.000 0.910 106 N CB -0.048 38.567 38.487 0.214 0.000 0.958 106 N HN 0.349 nan 8.380 nan 0.000 0.445 107 A N 0.311 123.080 122.820 -0.084 0.000 2.076 107 A HA -0.116 4.197 4.320 -0.011 0.000 0.220 107 A C 0.666 178.035 177.584 -0.360 0.000 1.160 107 A CA 0.582 52.429 52.037 -0.316 0.000 0.653 107 A CB -0.229 18.381 19.000 -0.650 0.000 0.801 107 A HN 0.293 nan 8.150 nan 0.000 0.455 108 W N 0.901 122.195 121.300 -0.009 0.000 2.311 108 W HA 0.362 5.015 4.660 -0.011 0.000 0.317 108 W C 1.285 177.877 176.519 0.122 0.000 1.065 108 W CA -0.259 57.111 57.345 0.042 0.000 1.364 108 W CB 0.814 30.273 29.460 -0.002 0.000 1.233 108 W HN 0.202 nan 8.180 nan 0.000 0.409 109 V N 2.100 122.147 119.914 0.221 0.000 2.332 109 V HA -0.286 3.827 4.120 -0.011 0.000 0.248 109 V C 1.957 178.144 176.094 0.155 0.000 1.055 109 V CA 2.465 64.859 62.300 0.156 0.000 1.038 109 V CB -1.080 30.798 31.823 0.091 0.000 0.651 109 V HN 0.482 nan 8.190 nan 0.000 0.450 110 A N -0.619 122.315 122.820 0.190 0.000 1.972 110 A HA -0.179 4.134 4.320 -0.011 0.000 0.219 110 A C 1.901 179.572 177.584 0.145 0.000 1.169 110 A CA 1.741 53.861 52.037 0.139 0.000 0.635 110 A CB -1.070 18.041 19.000 0.186 0.000 0.810 110 A HN 0.883 nan 8.150 nan 0.000 0.446 111 W N 0.553 121.896 121.300 0.071 0.000 2.379 111 W HA -0.138 4.514 4.660 -0.012 0.000 0.307 111 W C 2.395 178.923 176.519 0.015 0.000 1.200 111 W CA 1.891 59.243 57.345 0.012 0.000 1.297 111 W CB -0.242 29.191 29.460 -0.044 0.000 1.140 111 W HN 0.283 nan 8.180 nan 0.000 0.507 112 R N 0.199 120.755 120.500 0.094 0.000 2.105 112 R HA -0.191 4.142 4.340 -0.011 0.000 0.239 112 R C 1.647 177.824 176.300 -0.205 0.000 1.135 112 R CA 2.014 58.051 56.100 -0.105 0.000 0.967 112 R CB -0.501 29.875 30.300 0.125 0.000 0.861 112 R HN 0.163 nan 8.270 nan 0.000 0.442 113 N N -0.321 118.302 118.700 -0.127 0.000 2.405 113 N HA 0.008 4.741 4.740 -0.011 0.000 0.175 113 N C 0.768 176.158 175.510 -0.201 0.000 1.051 113 N CA 0.749 53.715 53.050 -0.141 0.000 0.899 113 N CB 0.420 38.852 38.487 -0.091 0.000 1.000 113 N HN 0.283 nan 8.380 nan 0.000 0.451 114 R N -1.602 118.754 120.500 -0.239 0.000 2.521 114 R HA 0.343 4.676 4.340 -0.011 0.000 0.289 114 R C 0.757 176.959 176.300 -0.163 0.000 0.936 114 R CA 0.036 55.964 56.100 -0.286 0.000 1.089 114 R CB 0.501 30.451 30.300 -0.583 0.000 1.348 114 R HN 0.103 nan 8.270 nan 0.000 0.536 115 c N 0.426 118.862 118.600 -0.274 0.000 2.553 115 c HA 0.191 4.754 4.570 -0.011 0.000 0.447 115 c C 0.974 174.778 174.090 -0.477 0.000 1.351 115 c CA -0.441 55.728 56.329 -0.266 0.000 2.354 115 c CB 0.155 42.496 42.510 -0.282 0.000 2.905 115 c HN 0.253 nan 8.230 nan 0.000 0.554 116 K N 1.388 121.194 120.400 -0.989 0.000 2.491 116 K HA 0.291 4.605 4.320 -0.011 0.000 0.279 116 K C 1.113 177.495 176.600 -0.362 0.000 1.026 116 K CA 1.295 57.034 56.287 -0.914 0.000 1.070 116 K CB -0.234 31.578 32.500 -1.146 0.000 0.887 116 K HN 0.679 nan 8.250 nan 0.000 0.481 117 G N 2.549 111.241 108.800 -0.180 0.000 2.148 117 G HA2 -0.286 3.667 3.960 -0.011 0.000 0.254 117 G HA3 -0.286 3.667 3.960 -0.011 0.000 0.254 117 G C 0.110 174.982 174.900 -0.047 0.000 0.981 117 G CA 0.680 45.730 45.100 -0.084 0.000 0.670 117 G HN 0.840 nan 8.290 nan 0.000 0.528 118 T N -2.826 111.711 114.554 -0.029 0.000 2.938 118 T HA 0.583 4.926 4.350 -0.011 0.000 0.285 118 T C -0.318 174.424 174.700 0.071 0.000 1.028 118 T CA -0.012 62.103 62.100 0.025 0.000 1.005 118 T CB 2.226 71.129 68.868 0.058 0.000 1.157 118 T HN -0.021 nan 8.240 nan 0.000 0.550 119 D N 1.625 122.070 120.400 0.075 0.000 2.498 119 D HA 0.100 4.733 4.640 -0.011 0.000 0.229 119 D C 1.747 178.136 176.300 0.148 0.000 1.188 119 D CA -0.418 53.631 54.000 0.082 0.000 1.028 119 D CB -0.084 40.740 40.800 0.039 0.000 1.087 119 D HN 0.518 nan 8.370 nan 0.000 0.510 120 V N 1.450 121.493 119.914 0.215 0.000 2.720 120 V HA -0.193 3.920 4.120 -0.011 0.000 0.256 120 V C 2.109 178.403 176.094 0.334 0.000 1.082 120 V CA 1.059 63.581 62.300 0.370 0.000 1.101 120 V CB -0.495 31.512 31.823 0.308 0.000 0.693 120 V HN 0.395 nan 8.190 nan 0.000 0.479 121 Q N 1.451 121.365 119.800 0.189 0.000 2.234 121 Q HA -0.190 4.143 4.340 -0.011 0.000 0.206 121 Q C 2.190 178.250 176.000 0.100 0.000 0.980 121 Q CA 2.238 58.125 55.803 0.140 0.000 0.869 121 Q CB -0.420 28.371 28.738 0.089 0.000 0.912 121 Q HN 0.749 nan 8.270 nan 0.000 0.436 122 A N -0.589 122.250 122.820 0.031 0.000 2.070 122 A HA -0.163 4.150 4.320 -0.011 0.000 0.220 122 A C 1.576 179.063 177.584 -0.163 0.000 1.159 122 A CA 0.965 52.940 52.037 -0.103 0.000 0.656 122 A CB -1.113 17.761 19.000 -0.210 0.000 0.800 122 A HN 0.556 nan 8.150 nan 0.000 0.453 123 W N 0.104 121.440 121.300 0.060 0.000 2.611 123 W HA 0.062 4.713 4.660 -0.014 0.000 0.251 123 W C 1.563 178.114 176.519 0.052 0.000 1.265 123 W CA 0.928 58.312 57.345 0.065 0.000 1.295 123 W CB -0.105 29.402 29.460 0.078 0.000 1.129 123 W HN 0.510 nan 8.180 nan 0.000 0.630 124 I N -0.549 120.142 120.570 0.200 0.000 4.081 124 I HA 0.300 4.463 4.170 -0.011 0.000 0.333 124 I C 0.998 177.156 176.117 0.068 0.000 1.413 124 I CA -0.660 60.719 61.300 0.132 0.000 1.110 124 I CB -0.562 37.513 38.000 0.126 0.000 1.082 124 I HN -0.238 nan 8.210 nan 0.000 0.402 125 R N 1.657 122.179 120.500 0.037 0.000 2.640 125 R HA 0.310 4.644 4.340 -0.011 0.000 0.270 125 R C 0.957 177.263 176.300 0.010 0.000 1.024 125 R CA 0.672 56.777 56.100 0.009 0.000 1.085 125 R CB 0.033 30.318 30.300 -0.026 0.000 0.963 125 R HN 0.380 nan 8.270 nan 0.000 0.426 126 G N 1.509 110.314 108.800 0.008 0.000 2.189 126 G HA2 -0.342 3.611 3.960 -0.011 0.000 0.267 126 G HA3 -0.342 3.611 3.960 -0.011 0.000 0.267 126 G C 0.090 174.998 174.900 0.013 0.000 0.975 126 G CA 0.345 45.449 45.100 0.007 0.000 0.644 126 G HN 0.758 nan 8.290 nan 0.000 0.537 127 c N 0.233 118.845 118.600 0.019 0.000 2.466 127 c HA 0.671 5.234 4.570 -0.011 0.000 0.379 127 c C 1.101 175.200 174.090 0.015 0.000 1.251 127 c CA -0.731 55.609 56.329 0.019 0.000 2.263 127 c CB 1.029 43.555 42.510 0.026 0.000 2.511 127 c HN 0.517 nan 8.230 nan 0.000 0.573 128 R N 2.181 122.688 120.500 0.011 0.000 2.230 128 R HA 0.568 4.901 4.340 -0.011 0.000 0.337 128 R C -0.713 175.592 176.300 0.007 0.000 1.063 128 R CA -0.152 55.953 56.100 0.008 0.000 0.935 128 R CB 0.075 30.378 30.300 0.005 0.000 1.121 128 R HN 0.701 nan 8.270 nan 0.000 0.486 129 L N 0.000 121.228 121.223 0.008 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 129 L CA 0.000 54.843 54.840 0.005 0.000 0.813 129 L CB 0.000 42.067 42.059 0.013 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502