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 1lys_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 0.000 176.600 176.600 -0.001 0.000 0.988 1 K CA 0.000 56.253 56.287 -0.056 0.000 0.838 1 K CB 0.000 32.393 32.500 -0.178 0.000 1.064 2 V N 4.459 124.355 119.914 -0.031 0.000 2.459 2 V HA 0.548 4.669 4.120 0.001 0.000 0.295 2 V C -0.542 175.542 176.094 -0.017 0.000 1.029 2 V CA -0.616 61.735 62.300 0.085 0.000 0.874 2 V CB 1.007 32.891 31.823 0.101 0.000 0.985 2 V HN 0.572 nan 8.190 nan 0.000 0.438 3 F N 1.878 121.841 119.950 0.022 0.000 2.399 3 F HA 0.703 5.230 4.527 0.001 0.000 0.328 3 F C 1.075 176.764 175.800 -0.185 0.000 1.084 3 F CA -0.048 57.891 58.000 -0.101 0.000 1.053 3 F CB 1.389 40.271 39.000 -0.197 0.000 1.209 3 F HN 0.591 nan 8.300 nan 0.000 0.502 4 G N 1.293 110.091 108.800 -0.004 0.000 2.477 4 G HA2 0.254 4.214 3.960 0.001 0.000 0.304 4 G HA3 0.254 4.214 3.960 0.001 0.000 0.304 4 G C 0.736 175.436 174.900 -0.334 0.000 1.175 4 G CA -0.593 44.451 45.100 -0.094 0.000 0.907 4 G HN 0.763 nan 8.290 nan 0.000 0.509 5 R N -0.190 120.129 120.500 -0.301 0.000 2.112 5 R HA -0.177 4.163 4.340 0.001 0.000 0.242 5 R C 2.286 178.500 176.300 -0.144 0.000 1.137 5 R CA 2.399 58.337 56.100 -0.271 0.000 0.944 5 R CB -0.599 29.771 30.300 0.116 0.000 0.857 5 R HN 0.536 nan 8.270 nan 0.000 0.435 6 c N 0.066 118.637 118.600 -0.048 0.000 2.467 6 c HA 0.012 4.582 4.570 0.001 0.000 0.279 6 c C 2.499 176.581 174.090 -0.014 0.000 1.347 6 c CA 0.479 56.801 56.329 -0.011 0.000 1.748 6 c CB -0.634 41.883 42.510 0.011 0.000 1.977 6 c HN 0.645 nan 8.230 nan 0.000 0.501 7 E N 0.691 120.889 120.200 -0.002 0.000 2.085 7 E HA -0.249 4.102 4.350 0.001 0.000 0.194 7 E C 2.025 178.686 176.600 0.102 0.000 0.994 7 E CA 1.172 57.615 56.400 0.072 0.000 0.801 7 E CB -0.155 29.608 29.700 0.104 0.000 0.743 7 E HN 0.518 nan 8.360 nan 0.000 0.453 8 L N 0.633 121.832 121.223 -0.040 0.000 2.109 8 L HA 0.009 4.349 4.340 0.001 0.000 0.207 8 L C 2.262 179.009 176.870 -0.205 0.000 1.086 8 L CA 1.923 56.569 54.840 -0.325 0.000 0.760 8 L CB -0.595 41.102 42.059 -0.604 0.000 0.910 8 L HN 0.172 nan 8.230 nan 0.000 0.437 9 A N -0.255 122.497 122.820 -0.114 0.000 1.883 9 A HA -0.182 4.139 4.320 0.001 0.000 0.217 9 A C 2.463 180.030 177.584 -0.029 0.000 1.186 9 A CA 2.047 54.061 52.037 -0.038 0.000 0.624 9 A CB -1.244 17.767 19.000 0.018 0.000 0.822 9 A HN 0.567 nan 8.150 nan 0.000 0.444 10 A N -0.247 122.562 122.820 -0.018 0.000 1.877 10 A HA 0.144 4.464 4.320 0.001 0.000 0.216 10 A C 2.540 180.113 177.584 -0.019 0.000 1.186 10 A CA 2.286 54.318 52.037 -0.009 0.000 0.620 10 A CB -1.108 17.896 19.000 0.007 0.000 0.822 10 A HN 1.122 nan 8.150 nan 0.000 0.443 11 A N -0.700 122.115 122.820 -0.008 0.000 1.902 11 A HA -0.116 4.204 4.320 0.001 0.000 0.217 11 A C 2.274 179.870 177.584 0.020 0.000 1.181 11 A CA 1.825 53.873 52.037 0.018 0.000 0.623 11 A CB -0.540 18.494 19.000 0.057 0.000 0.818 11 A HN 0.536 nan 8.150 nan 0.000 0.443 12 M N -1.126 118.434 119.600 -0.066 0.000 2.159 12 M HA -0.146 4.334 4.480 0.001 0.000 0.263 12 M C 2.264 178.505 176.300 -0.098 0.000 1.063 12 M CA 1.975 57.207 55.300 -0.112 0.000 1.110 12 M CB -0.275 32.224 32.600 -0.168 0.000 1.374 12 M HN 0.453 nan 8.290 nan 0.000 0.411 13 K N 0.625 120.986 120.400 -0.066 0.000 2.057 13 K HA -0.195 4.126 4.320 0.001 0.000 0.207 13 K C 2.087 178.642 176.600 -0.076 0.000 1.049 13 K CA 1.412 57.667 56.287 -0.053 0.000 0.931 13 K CB -0.129 32.357 32.500 -0.023 0.000 0.714 13 K HN 0.158 nan 8.250 nan 0.000 0.440 14 R N -0.196 120.242 120.500 -0.103 0.000 2.105 14 R HA -0.172 4.168 4.340 0.001 0.000 0.239 14 R C 0.938 177.073 176.300 -0.276 0.000 1.135 14 R CA 1.985 57.976 56.100 -0.183 0.000 0.967 14 R CB -0.316 29.849 30.300 -0.226 0.000 0.861 14 R HN 0.408 nan 8.270 nan 0.000 0.442 15 H N -1.073 117.920 119.070 -0.130 0.000 2.566 15 H HA 0.188 4.744 4.556 0.001 0.000 0.280 15 H C 0.869 176.077 175.328 -0.200 0.000 1.042 15 H CA 0.610 56.558 56.048 -0.167 0.000 1.168 15 H CB 0.471 30.102 29.762 -0.218 0.000 1.340 15 H HN 0.624 nan 8.280 nan 0.000 0.597 16 G N 0.455 109.201 108.800 -0.090 0.000 2.155 16 G HA2 -0.324 3.636 3.960 0.001 0.000 0.257 16 G HA3 -0.324 3.636 3.960 0.001 0.000 0.257 16 G C 0.994 175.827 174.900 -0.113 0.000 0.983 16 G CA 0.500 45.558 45.100 -0.071 0.000 0.676 16 G HN 0.479 nan 8.290 nan 0.000 0.528 17 L N -0.029 121.045 121.223 -0.248 0.000 2.478 17 L HA 0.138 4.478 4.340 0.001 0.000 0.223 17 L C 1.318 178.115 176.870 -0.122 0.000 1.140 17 L CA 0.445 55.014 54.840 -0.450 0.000 0.842 17 L CB -0.035 41.449 42.059 -0.958 0.000 0.953 17 L HN 0.251 nan 8.230 nan 0.000 0.452 18 D N 0.772 121.179 120.400 0.013 0.000 2.371 18 D HA -0.031 4.610 4.640 0.001 0.000 0.256 18 D C 0.457 176.868 176.300 0.184 0.000 1.193 18 D CA 0.330 54.413 54.000 0.139 0.000 0.881 18 D CB 0.286 41.139 40.800 0.090 0.000 1.143 18 D HN -0.011 nan 8.370 nan 0.000 0.473 19 N N 2.269 121.124 118.700 0.258 0.000 2.782 19 N HA -0.293 4.448 4.740 0.001 0.000 0.251 19 N C -0.937 174.695 175.510 0.203 0.000 1.101 19 N CA 0.328 53.494 53.050 0.193 0.000 0.764 19 N CB -2.049 36.498 38.487 0.099 0.000 1.122 19 N HN 0.508 nan 8.380 nan 0.000 0.561 20 Y N 2.431 122.869 120.300 0.231 0.000 2.605 20 Y HA 0.111 4.661 4.550 0.000 0.000 0.336 20 Y C 0.909 176.987 175.900 0.296 0.000 1.111 20 Y CA 0.126 58.351 58.100 0.209 0.000 1.422 20 Y CB 0.373 38.924 38.460 0.151 0.000 1.193 20 Y HN 0.053 nan 8.280 nan 0.000 0.526 21 R N 3.851 124.125 120.500 -0.376 0.000 3.525 21 R HA -0.199 4.142 4.340 0.001 0.000 0.276 21 R C 0.948 177.153 176.300 -0.159 0.000 1.116 21 R CA 0.886 56.855 56.100 -0.218 0.000 0.745 21 R CB -2.368 27.890 30.300 -0.069 0.000 1.185 21 R HN 1.429 nan 8.270 nan 0.000 0.454 22 G N -1.918 106.791 108.800 -0.151 0.000 2.143 22 G HA2 -0.365 3.596 3.960 0.001 0.000 0.249 22 G HA3 -0.365 3.596 3.960 0.001 0.000 0.249 22 G C -0.398 174.277 174.900 -0.376 0.000 0.981 22 G CA 0.369 45.309 45.100 -0.265 0.000 0.665 22 G HN 0.359 nan 8.290 nan 0.000 0.528 23 Y N 1.824 122.180 120.300 0.093 0.000 2.334 23 Y HA 0.567 5.118 4.550 0.001 0.000 0.336 23 Y C 1.008 177.028 175.900 0.201 0.000 0.960 23 Y CA -0.486 57.644 58.100 0.050 0.000 1.164 23 Y CB 1.491 39.824 38.460 -0.211 0.000 1.155 23 Y HN 0.382 nan 8.280 nan 0.000 0.478 24 S N 2.961 118.813 115.700 0.254 0.000 2.584 24 S HA 0.082 4.553 4.470 0.001 0.000 0.270 24 S C 1.276 176.076 174.600 0.333 0.000 1.346 24 S CA -0.734 57.614 58.200 0.247 0.000 1.018 24 S CB 0.756 64.059 63.200 0.172 0.000 0.899 24 S HN 0.897 nan 8.310 nan 0.000 0.542 25 L N 1.893 123.304 121.223 0.313 0.000 2.051 25 L HA -0.127 4.214 4.340 0.001 0.000 0.214 25 L C 2.592 179.636 176.870 0.291 0.000 1.076 25 L CA 2.104 57.144 54.840 0.333 0.000 0.758 25 L CB -1.442 40.729 42.059 0.188 0.000 0.890 25 L HN 1.066 nan 8.230 nan 0.000 0.433 26 G N -0.473 108.471 108.800 0.240 0.000 2.475 26 G HA2 -0.320 3.641 3.960 0.001 0.000 0.220 26 G HA3 -0.320 3.641 3.960 0.001 0.000 0.220 26 G C 1.355 176.352 174.900 0.161 0.000 1.125 26 G CA 0.787 46.038 45.100 0.252 0.000 0.755 26 G HN 0.424 nan 8.290 nan 0.000 0.565 27 N N 0.250 119.028 118.700 0.130 0.000 2.084 27 N HA -0.119 4.622 4.740 0.001 0.000 0.190 27 N C 2.008 177.412 175.510 -0.177 0.000 1.030 27 N CA 1.325 54.391 53.050 0.026 0.000 0.849 27 N CB -0.334 38.079 38.487 -0.124 0.000 1.012 27 N HN 0.606 nan 8.380 nan 0.000 0.423 28 W N 1.205 122.437 121.300 -0.113 0.000 2.381 28 W HA -0.043 4.617 4.660 0.000 0.000 0.301 28 W C 2.369 178.759 176.519 -0.215 0.000 1.205 28 W CA 0.121 57.320 57.345 -0.244 0.000 1.285 28 W CB -0.699 28.632 29.460 -0.216 0.000 1.133 28 W HN -0.184 nan 8.180 nan 0.000 0.521 29 V N -0.518 119.431 119.914 0.057 0.000 2.358 29 V HA -0.318 3.802 4.120 0.001 0.000 0.246 29 V C 2.162 178.077 176.094 -0.298 0.000 1.047 29 V CA 1.664 63.961 62.300 -0.006 0.000 1.035 29 V CB -1.197 30.689 31.823 0.105 0.000 0.658 29 V HN 0.417 nan 8.190 nan 0.000 0.452 30 c N 0.482 118.706 118.600 -0.627 0.000 2.429 30 c HA -0.123 4.448 4.570 0.001 0.000 0.277 30 c C 3.071 176.936 174.090 -0.376 0.000 1.262 30 c CA 0.992 56.712 56.329 -1.016 0.000 1.733 30 c CB -1.168 40.919 42.510 -0.705 0.000 2.010 30 c HN 0.582 nan 8.230 nan 0.000 0.483 31 A N 0.091 122.807 122.820 -0.174 0.000 1.898 31 A HA 0.158 4.479 4.320 0.001 0.000 0.216 31 A C 2.438 179.936 177.584 -0.145 0.000 1.181 31 A CA 2.019 53.995 52.037 -0.101 0.000 0.620 31 A CB -1.083 17.737 19.000 -0.300 0.000 0.819 31 A HN 0.808 nan 8.150 nan 0.000 0.442 32 A N -0.173 122.554 122.820 -0.157 0.000 1.969 32 A HA -0.097 4.223 4.320 0.001 0.000 0.218 32 A C 2.030 179.461 177.584 -0.256 0.000 1.169 32 A CA 2.180 54.164 52.037 -0.089 0.000 0.635 32 A CB -0.369 18.666 19.000 0.059 0.000 0.810 32 A HN 0.495 nan 8.150 nan 0.000 0.445 33 K N -0.628 119.433 120.400 -0.564 0.000 2.002 33 K HA -0.103 4.218 4.320 0.001 0.000 0.209 33 K C 1.263 177.398 176.600 -0.775 0.000 1.048 33 K CA 1.947 57.563 56.287 -1.117 0.000 0.930 33 K CB -0.517 31.154 32.500 -1.381 0.000 0.714 33 K HN 0.361 nan 8.250 nan 0.000 0.438 34 F N 0.957 120.732 119.950 -0.291 0.000 2.512 34 F HA 0.116 4.643 4.527 -0.000 0.000 0.296 34 F C 2.123 177.871 175.800 -0.086 0.000 1.110 34 F CA 0.463 58.371 58.000 -0.154 0.000 1.446 34 F CB 0.004 38.934 39.000 -0.116 0.000 1.092 34 F HN 0.060 nan 8.300 nan 0.000 0.554 35 E N -0.074 120.165 120.200 0.064 0.000 2.051 35 E HA -0.091 4.260 4.350 0.001 0.000 0.189 35 E C 2.110 178.732 176.600 0.038 0.000 0.979 35 E CA 1.755 58.206 56.400 0.085 0.000 0.803 35 E CB -0.382 29.391 29.700 0.121 0.000 0.761 35 E HN 0.381 nan 8.360 nan 0.000 0.451 36 S N -0.816 114.871 115.700 -0.021 0.000 2.687 36 S HA 0.090 4.560 4.470 0.001 0.000 0.247 36 S C 0.461 175.025 174.600 -0.059 0.000 1.050 36 S CA 0.264 58.459 58.200 -0.009 0.000 1.063 36 S CB 0.237 63.462 63.200 0.042 0.000 1.039 36 S HN 0.093 nan 8.310 nan 0.000 0.580 37 N N 1.208 119.781 118.700 -0.212 0.000 2.740 37 N HA -0.223 4.518 4.740 0.001 0.000 0.248 37 N C -0.496 174.924 175.510 -0.151 0.000 1.062 37 N CA 0.826 53.673 53.050 -0.338 0.000 0.704 37 N CB -2.468 35.923 38.487 -0.160 0.000 0.968 37 N HN 0.533 nan 8.380 nan 0.000 0.547 38 F N -3.714 116.232 119.950 -0.007 0.000 3.034 38 F HA -0.273 4.254 4.527 0.000 0.000 0.286 38 F C 0.807 176.688 175.800 0.136 0.000 0.804 38 F CA 0.776 58.807 58.000 0.053 0.000 1.161 38 F CB -2.092 36.964 39.000 0.093 0.000 1.317 38 F HN 0.468 nan 8.300 nan 0.000 0.453 39 N N 0.788 119.629 118.700 0.235 0.000 2.437 39 N HA 0.281 5.021 4.740 0.001 0.000 0.259 39 N C 1.171 176.785 175.510 0.173 0.000 0.983 39 N CA 0.530 53.694 53.050 0.190 0.000 0.937 39 N CB 1.231 39.787 38.487 0.116 0.000 1.122 39 N HN 0.188 nan 8.380 nan 0.000 0.499 40 T N 0.674 115.351 114.554 0.205 0.000 2.946 40 T HA -0.135 4.215 4.350 0.001 0.000 0.271 40 T C 0.987 175.764 174.700 0.128 0.000 1.104 40 T CA 1.269 63.473 62.100 0.172 0.000 1.114 40 T CB -0.015 68.967 68.868 0.191 0.000 0.867 40 T HN 0.581 nan 8.240 nan 0.000 0.513 41 Q N 0.251 120.116 119.800 0.108 0.000 2.247 41 Q HA 0.496 4.837 4.340 0.001 0.000 0.211 41 Q C 0.747 176.791 176.000 0.074 0.000 0.861 41 Q CA -0.316 55.542 55.803 0.092 0.000 0.949 41 Q CB 0.522 29.303 28.738 0.072 0.000 1.115 41 Q HN 0.692 nan 8.270 nan 0.000 0.507 42 A N 1.607 124.467 122.820 0.067 0.000 2.531 42 A HA 0.238 4.558 4.320 0.001 0.000 0.236 42 A C 0.382 177.965 177.584 -0.002 0.000 1.062 42 A CA 0.480 52.538 52.037 0.034 0.000 0.760 42 A CB 0.111 19.133 19.000 0.038 0.000 0.995 42 A HN 0.227 nan 8.150 nan 0.000 0.501 43 T N -0.309 114.211 114.554 -0.057 0.000 2.909 43 T HA 0.605 4.956 4.350 0.001 0.000 0.299 43 T C -0.887 173.723 174.700 -0.149 0.000 1.073 43 T CA -0.871 61.123 62.100 -0.178 0.000 0.999 43 T CB 1.546 70.285 68.868 -0.215 0.000 1.098 43 T HN 0.699 nan 8.240 nan 0.000 0.477 44 N N 0.862 119.450 118.700 -0.187 0.000 2.519 44 N HA 0.340 5.081 4.740 0.001 0.000 0.286 44 N C -1.073 174.352 175.510 -0.142 0.000 1.079 44 N CA -0.618 52.363 53.050 -0.115 0.000 0.878 44 N CB 1.425 39.873 38.487 -0.065 0.000 1.375 44 N HN 0.558 nan 8.380 nan 0.000 0.514 45 R N 2.507 122.939 120.500 -0.113 0.000 2.267 45 R HA 0.351 4.691 4.340 0.001 0.000 0.319 45 R C -0.183 176.074 176.300 -0.071 0.000 1.067 45 R CA -0.453 55.587 56.100 -0.100 0.000 0.936 45 R CB 0.440 30.696 30.300 -0.073 0.000 1.006 45 R HN 0.589 nan 8.270 nan 0.000 0.452 46 N N 0.125 118.782 118.700 -0.073 0.000 2.530 46 N HA 0.140 4.881 4.740 0.001 0.000 0.283 46 N C 1.134 176.617 175.510 -0.045 0.000 1.238 46 N CA -0.244 52.773 53.050 -0.057 0.000 0.971 46 N CB 0.969 39.415 38.487 -0.068 0.000 1.195 46 N HN 0.458 nan 8.380 nan 0.000 0.583 47 T N -1.774 112.759 114.554 -0.036 0.000 2.643 47 T HA -0.170 4.181 4.350 0.001 0.000 0.264 47 T C 0.905 175.586 174.700 -0.031 0.000 1.045 47 T CA 1.142 63.226 62.100 -0.027 0.000 1.155 47 T CB -0.362 68.495 68.868 -0.017 0.000 0.863 47 T HN 0.382 nan 8.240 nan 0.000 0.420 48 D N 1.745 122.122 120.400 -0.040 0.000 2.870 48 D HA 0.288 4.929 4.640 0.001 0.000 0.241 48 D C 1.416 177.684 176.300 -0.053 0.000 1.234 48 D CA 0.385 54.361 54.000 -0.041 0.000 0.844 48 D CB -1.008 39.768 40.800 -0.040 0.000 1.051 48 D HN 0.670 nan 8.370 nan 0.000 0.469 49 G N 0.417 109.188 108.800 -0.048 0.000 2.168 49 G HA2 -0.304 3.656 3.960 0.001 0.000 0.263 49 G HA3 -0.304 3.656 3.960 0.001 0.000 0.263 49 G C 0.562 175.427 174.900 -0.058 0.000 0.977 49 G CA 0.774 45.847 45.100 -0.045 0.000 0.659 49 G HN 0.641 nan 8.290 nan 0.000 0.533 50 S N -0.907 114.739 115.700 -0.090 0.000 2.669 50 S HA 0.818 5.289 4.470 0.001 0.000 0.270 50 S C -0.044 174.501 174.600 -0.091 0.000 1.225 50 S CA 0.435 58.572 58.200 -0.106 0.000 0.991 50 S CB 2.281 65.358 63.200 -0.205 0.000 0.987 50 S HN 0.664 nan 8.310 nan 0.000 0.552 51 T N 1.290 115.800 114.554 -0.074 0.000 2.909 51 T HA 0.474 4.824 4.350 0.001 0.000 0.299 51 T C -1.689 172.877 174.700 -0.224 0.000 1.073 51 T CA -0.777 61.198 62.100 -0.209 0.000 0.999 51 T CB 1.435 70.081 68.868 -0.370 0.000 1.098 51 T HN 0.642 nan 8.240 nan 0.000 0.477 52 D N 1.534 121.775 120.400 -0.265 0.000 2.168 52 D HA 0.373 5.013 4.640 0.001 0.000 0.246 52 D C -0.959 175.178 176.300 -0.271 0.000 1.050 52 D CA -0.108 53.823 54.000 -0.115 0.000 0.857 52 D CB 1.320 42.102 40.800 -0.031 0.000 1.169 52 D HN 0.433 nan 8.370 nan 0.000 0.453 53 Y N 0.367 120.700 120.300 0.055 0.000 2.341 53 Y HA 0.497 5.047 4.550 0.001 0.000 0.338 53 Y C 1.138 177.081 175.900 0.071 0.000 0.965 53 Y CA -0.284 57.850 58.100 0.056 0.000 1.108 53 Y CB 2.060 40.550 38.460 0.049 0.000 1.180 53 Y HN 0.670 nan 8.280 nan 0.000 0.458 54 G N 1.471 110.388 108.800 0.195 0.000 2.698 54 G HA2 -0.252 3.709 3.960 0.001 0.000 0.225 54 G HA3 -0.252 3.709 3.960 0.001 0.000 0.225 54 G C 0.520 175.494 174.900 0.124 0.000 1.345 54 G CA -0.267 44.927 45.100 0.156 0.000 0.871 54 G HN 0.839 nan 8.290 nan 0.000 0.540 55 I N -2.289 118.344 120.570 0.106 0.000 2.315 55 I HA 0.018 4.188 4.170 0.001 0.000 0.251 55 I C 2.001 178.159 176.117 0.068 0.000 1.125 55 I CA 1.772 63.122 61.300 0.082 0.000 1.392 55 I CB -0.427 37.587 38.000 0.023 0.000 1.065 55 I HN 0.282 nan 8.210 nan 0.000 0.424 56 L N 0.602 121.887 121.223 0.103 0.000 2.910 56 L HA 0.308 4.649 4.340 0.001 0.000 0.252 56 L C 0.280 177.353 176.870 0.338 0.000 1.195 56 L CA -0.060 54.879 54.840 0.165 0.000 1.003 56 L CB -0.597 41.541 42.059 0.133 0.000 1.328 56 L HN 0.246 nan 8.230 nan 0.000 0.540 57 Q N 0.605 120.542 119.800 0.229 0.000 2.431 57 Q HA -0.222 4.118 4.340 0.001 0.000 0.344 57 Q C 0.006 176.137 176.000 0.218 0.000 1.384 57 Q CA 0.900 56.824 55.803 0.201 0.000 0.984 57 Q CB -1.663 27.180 28.738 0.174 0.000 1.204 57 Q HN 0.411 nan 8.270 nan 0.000 0.392 58 I N 0.963 121.671 120.570 0.231 0.000 2.529 58 I HA 0.033 4.203 4.170 0.001 0.000 0.284 58 I C 1.037 177.298 176.117 0.240 0.000 1.082 58 I CA -0.216 61.199 61.300 0.192 0.000 1.406 58 I CB 0.623 38.725 38.000 0.171 0.000 1.405 58 I HN 0.148 nan 8.210 nan 0.000 0.548 59 N N 2.759 121.621 118.700 0.270 0.000 2.499 59 N HA 0.074 4.814 4.740 0.001 0.000 0.281 59 N C 0.891 176.464 175.510 0.105 0.000 1.098 59 N CA -0.160 52.958 53.050 0.113 0.000 0.979 59 N CB 1.066 39.440 38.487 -0.189 0.000 1.121 59 N HN 0.570 nan 8.380 nan 0.000 0.466 60 S N 2.839 118.569 115.700 0.049 0.000 2.522 60 S HA -0.067 4.404 4.470 0.001 0.000 0.227 60 S C 1.749 176.248 174.600 -0.167 0.000 0.986 60 S CA 0.216 58.434 58.200 0.030 0.000 0.929 60 S CB -0.124 63.153 63.200 0.129 0.000 0.769 60 S HN 0.684 nan 8.310 nan 0.000 0.529 61 R N 0.201 120.442 120.500 -0.432 0.000 2.120 61 R HA -0.028 4.312 4.340 0.001 0.000 0.234 61 R C 1.346 177.352 176.300 -0.491 0.000 1.123 61 R CA 1.923 57.700 56.100 -0.538 0.000 0.975 61 R CB -0.093 29.704 30.300 -0.837 0.000 0.866 61 R HN 0.634 nan 8.270 nan 0.000 0.446 62 W N -2.452 118.670 121.300 -0.297 0.000 2.871 62 W HA 0.171 4.831 4.660 0.001 0.000 0.267 62 W C 0.919 176.989 176.519 -0.749 0.000 1.180 62 W CA -0.466 56.468 57.345 -0.686 0.000 1.463 62 W CB -0.612 28.134 29.460 -1.191 0.000 0.966 62 W HN 0.097 nan 8.180 nan 0.000 0.605 63 W N 0.860 122.257 121.300 0.161 0.000 2.915 63 W HA 0.200 4.861 4.660 0.002 0.000 0.276 63 W C 0.740 177.285 176.519 0.043 0.000 1.215 63 W CA 0.306 57.719 57.345 0.114 0.000 1.514 63 W CB 0.170 29.710 29.460 0.133 0.000 1.017 63 W HN -0.306 nan 8.180 nan 0.000 0.598 64 c N -0.907 117.789 118.600 0.159 0.000 3.241 64 c HA 0.631 5.202 4.570 0.001 0.000 0.312 64 c C -0.775 173.308 174.090 -0.012 0.000 1.350 64 c CA -1.317 55.047 56.329 0.058 0.000 1.415 64 c CB 1.019 43.537 42.510 0.012 0.000 1.770 64 c HN 0.134 nan 8.230 nan 0.000 0.466 65 N N 0.991 119.665 118.700 -0.043 0.000 2.437 65 N HA 0.465 5.205 4.740 0.001 0.000 0.259 65 N C 0.134 175.595 175.510 -0.082 0.000 0.983 65 N CA -0.070 52.950 53.050 -0.050 0.000 0.937 65 N CB 0.983 39.449 38.487 -0.034 0.000 1.122 65 N HN 0.842 nan 8.380 nan 0.000 0.499 66 D N 2.219 122.580 120.400 -0.064 0.000 2.433 66 D HA 0.198 4.838 4.640 0.001 0.000 0.211 66 D C 1.116 177.406 176.300 -0.017 0.000 1.114 66 D CA 0.213 54.177 54.000 -0.059 0.000 0.837 66 D CB -0.298 40.492 40.800 -0.016 0.000 0.984 66 D HN 0.675 nan 8.370 nan 0.000 0.505 67 G N 2.017 110.806 108.800 -0.018 0.000 2.184 67 G HA2 -0.384 3.577 3.960 0.001 0.000 0.264 67 G HA3 -0.384 3.577 3.960 0.001 0.000 0.264 67 G C 0.993 175.891 174.900 -0.004 0.000 0.975 67 G CA 0.500 45.593 45.100 -0.011 0.000 0.642 67 G HN 0.624 nan 8.290 nan 0.000 0.536 68 R N -0.767 119.735 120.500 0.003 0.000 2.549 68 R HA 0.334 4.674 4.340 0.001 0.000 0.361 68 R C -0.204 176.093 176.300 -0.006 0.000 0.969 68 R CA 0.252 56.353 56.100 0.002 0.000 1.158 68 R CB 0.120 30.428 30.300 0.014 0.000 1.456 68 R HN 0.204 nan 8.270 nan 0.000 0.540 69 T N 3.056 117.601 114.554 -0.015 0.000 2.771 69 T HA 0.217 4.567 4.350 0.001 0.000 0.291 69 T C -1.902 172.770 174.700 -0.046 0.000 0.954 69 T CA -1.484 60.595 62.100 -0.036 0.000 1.045 69 T CB 1.972 70.808 68.868 -0.053 0.000 0.917 69 T HN -0.128 nan 8.240 nan 0.000 0.484 70 P HA -0.061 nan 4.420 nan 0.000 0.215 70 P C 0.933 178.209 177.300 -0.039 0.000 1.163 70 P CA 0.924 64.001 63.100 -0.039 0.000 0.894 70 P CB 0.164 31.842 31.700 -0.036 0.000 0.791 71 G N -1.317 107.453 108.800 -0.051 0.000 5.001 71 G HA2 0.316 4.277 3.960 0.001 0.000 0.304 71 G HA3 0.316 4.277 3.960 0.001 0.000 0.304 71 G C -0.416 174.452 174.900 -0.053 0.000 1.400 71 G CA -0.165 44.912 45.100 -0.039 0.000 1.029 71 G HN 0.180 nan 8.290 nan 0.000 0.584 72 S N 0.117 115.780 115.700 -0.062 0.000 2.580 72 S HA 0.741 5.212 4.470 0.001 0.000 0.274 72 S C 0.078 174.642 174.600 -0.061 0.000 1.329 72 S CA -0.654 57.498 58.200 -0.080 0.000 1.036 72 S CB 2.297 65.453 63.200 -0.075 0.000 0.919 72 S HN 0.288 nan 8.310 nan 0.000 0.515 73 R N 0.794 121.248 120.500 -0.076 0.000 2.873 73 R HA 0.501 4.841 4.340 0.001 0.000 0.264 73 R C -0.448 175.813 176.300 -0.066 0.000 1.026 73 R CA -0.742 55.317 56.100 -0.069 0.000 1.002 73 R CB 0.818 31.067 30.300 -0.086 0.000 1.174 73 R HN 0.886 nan 8.270 nan 0.000 0.488 74 N N 1.456 120.132 118.700 -0.039 0.000 2.765 74 N HA 0.155 4.896 4.740 0.001 0.000 0.277 74 N C 0.023 175.551 175.510 0.030 0.000 1.750 74 N CA 0.088 53.138 53.050 0.001 0.000 0.827 74 N CB 0.375 38.864 38.487 0.003 0.000 1.200 74 N HN 0.377 nan 8.380 nan 0.000 0.494 75 L N -0.243 120.995 121.223 0.025 0.000 2.141 75 L HA -0.086 4.254 4.340 0.001 0.000 0.209 75 L C 1.720 178.718 176.870 0.214 0.000 1.094 75 L CA 0.996 55.891 54.840 0.091 0.000 0.763 75 L CB -0.103 41.946 42.059 -0.016 0.000 0.908 75 L HN 0.564 nan 8.230 nan 0.000 0.437 76 c N -0.065 118.707 118.600 0.286 0.000 2.576 76 c HA 0.115 4.685 4.570 0.001 0.000 0.267 76 c C 1.305 175.463 174.090 0.113 0.000 1.364 76 c CA -0.516 55.939 56.329 0.210 0.000 1.723 76 c CB -1.905 40.731 42.510 0.210 0.000 1.778 76 c HN 0.684 nan 8.230 nan 0.000 0.572 77 N N 1.207 119.961 118.700 0.089 0.000 2.725 77 N HA -0.201 4.539 4.740 0.001 0.000 0.251 77 N C -0.529 175.001 175.510 0.033 0.000 1.031 77 N CA 1.085 54.165 53.050 0.050 0.000 0.720 77 N CB -1.275 37.237 38.487 0.042 0.000 0.930 77 N HN 0.777 nan 8.380 nan 0.000 0.543 78 I N -3.707 116.882 120.570 0.031 0.000 2.969 78 I HA 0.727 4.898 4.170 0.001 0.000 0.307 78 I C -2.477 173.627 176.117 -0.022 0.000 1.149 78 I CA -2.377 58.926 61.300 0.005 0.000 1.008 78 I CB 2.512 40.515 38.000 0.005 0.000 1.232 78 I HN -0.206 nan 8.210 nan 0.000 0.435 79 P HA 0.084 nan 4.420 nan 0.000 0.268 79 P C 0.374 177.588 177.300 -0.142 0.000 1.205 79 P CA -0.097 62.955 63.100 -0.081 0.000 0.771 79 P CB 1.141 32.802 31.700 -0.065 0.000 0.858 80 c N 1.713 120.156 118.600 -0.262 0.000 2.432 80 c HA -0.104 4.466 4.570 0.001 0.000 0.280 80 c C 2.920 176.730 174.090 -0.468 0.000 1.353 80 c CA 1.603 57.620 56.329 -0.519 0.000 1.766 80 c CB -1.791 40.074 42.510 -1.074 0.000 1.924 80 c HN 0.705 nan 8.230 nan 0.000 0.509 81 S N 1.760 117.295 115.700 -0.276 0.000 2.442 81 S HA -0.080 4.390 4.470 0.001 0.000 0.236 81 S C 1.849 176.412 174.600 -0.062 0.000 1.007 81 S CA 1.217 59.344 58.200 -0.122 0.000 0.965 81 S CB -0.429 62.735 63.200 -0.061 0.000 0.773 81 S HN 0.638 nan 8.310 nan 0.000 0.504 82 A N 1.773 124.555 122.820 -0.064 0.000 2.067 82 A HA 0.230 4.551 4.320 0.001 0.000 0.219 82 A C 2.093 179.671 177.584 -0.009 0.000 1.158 82 A CA 0.945 52.965 52.037 -0.028 0.000 0.661 82 A CB -0.679 18.304 19.000 -0.027 0.000 0.801 82 A HN 0.589 nan 8.150 nan 0.000 0.452 83 L N -1.097 120.118 121.223 -0.013 0.000 2.554 83 L HA 0.051 4.391 4.340 0.001 0.000 0.226 83 L C 0.895 177.815 176.870 0.084 0.000 1.137 83 L CA -0.029 54.834 54.840 0.038 0.000 0.863 83 L CB -0.092 42.006 42.059 0.065 0.000 0.985 83 L HN 0.209 nan 8.230 nan 0.000 0.451 84 L N -0.395 120.875 121.223 0.078 0.000 2.791 84 L HA 0.177 4.517 4.340 0.001 0.000 0.239 84 L C 1.111 178.027 176.870 0.077 0.000 1.203 84 L CA 0.130 55.033 54.840 0.106 0.000 1.002 84 L CB -0.508 41.629 42.059 0.129 0.000 1.295 84 L HN 0.140 nan 8.230 nan 0.000 0.504 85 S N -3.005 112.732 115.700 0.062 0.000 2.693 85 S HA 0.313 4.783 4.470 0.001 0.000 0.276 85 S C 1.323 175.968 174.600 0.075 0.000 1.192 85 S CA -0.256 57.976 58.200 0.054 0.000 0.994 85 S CB 1.361 64.582 63.200 0.036 0.000 1.012 85 S HN 0.122 nan 8.310 nan 0.000 0.550 86 S N 0.888 116.624 115.700 0.059 0.000 2.442 86 S HA -0.049 4.422 4.470 0.001 0.000 0.236 86 S C 0.667 175.337 174.600 0.116 0.000 1.007 86 S CA 1.051 59.289 58.200 0.062 0.000 0.965 86 S CB -0.607 62.595 63.200 0.003 0.000 0.773 86 S HN 0.899 nan 8.310 nan 0.000 0.504 87 D N 0.152 120.609 120.400 0.095 0.000 2.217 87 D HA 0.195 4.836 4.640 0.001 0.000 0.243 87 D C 0.479 176.820 176.300 0.069 0.000 1.054 87 D CA -0.573 53.494 54.000 0.111 0.000 0.838 87 D CB 1.170 42.015 40.800 0.075 0.000 1.162 87 D HN -0.072 nan 8.370 nan 0.000 0.472 88 I N 2.859 123.461 120.570 0.054 0.000 3.001 88 I HA -0.169 4.002 4.170 0.001 0.000 0.268 88 I C 2.217 178.175 176.117 -0.264 0.000 1.267 88 I CA 0.858 62.098 61.300 -0.100 0.000 1.472 88 I CB -0.196 37.724 38.000 -0.134 0.000 1.089 88 I HN 0.510 nan 8.210 nan 0.000 0.468 89 T N 0.483 114.887 114.554 -0.250 0.000 2.635 89 T HA -0.274 4.076 4.350 0.001 0.000 0.267 89 T C 2.073 176.655 174.700 -0.197 0.000 1.040 89 T CA 1.720 63.640 62.100 -0.300 0.000 1.156 89 T CB -0.515 68.316 68.868 -0.062 0.000 0.863 89 T HN 0.481 nan 8.240 nan 0.000 0.430 90 A N 1.062 123.820 122.820 -0.103 0.000 1.933 90 A HA -0.092 4.228 4.320 0.001 0.000 0.218 90 A C 2.625 180.164 177.584 -0.075 0.000 1.175 90 A CA 1.960 53.956 52.037 -0.067 0.000 0.628 90 A CB -0.815 18.166 19.000 -0.032 0.000 0.814 90 A HN 0.436 nan 8.150 nan 0.000 0.444 91 S N -0.628 115.019 115.700 -0.088 0.000 2.368 91 S HA -0.134 4.337 4.470 0.001 0.000 0.224 91 S C 2.086 176.604 174.600 -0.137 0.000 1.029 91 S CA 1.579 59.737 58.200 -0.070 0.000 0.988 91 S CB -0.596 62.574 63.200 -0.051 0.000 0.838 91 S HN 0.868 nan 8.310 nan 0.000 0.462 92 V N 1.245 121.002 119.914 -0.262 0.000 2.453 92 V HA -0.059 4.061 4.120 0.001 0.000 0.247 92 V C 1.777 177.692 176.094 -0.297 0.000 1.048 92 V CA 1.635 63.721 62.300 -0.358 0.000 1.049 92 V CB -0.829 30.684 31.823 -0.516 0.000 0.672 92 V HN 0.286 nan 8.190 nan 0.000 0.457 93 N N 0.010 118.579 118.700 -0.218 0.000 2.188 93 N HA -0.133 4.608 4.740 0.001 0.000 0.184 93 N C 1.888 177.337 175.510 -0.102 0.000 1.018 93 N CA 1.813 54.772 53.050 -0.153 0.000 0.858 93 N CB -0.709 37.721 38.487 -0.094 0.000 0.989 93 N HN 0.678 nan 8.380 nan 0.000 0.426 94 c N 0.957 119.514 118.600 -0.072 0.000 2.457 94 c HA 0.199 4.769 4.570 0.001 0.000 0.278 94 c C 2.761 176.798 174.090 -0.089 0.000 1.309 94 c CA 0.851 57.154 56.329 -0.044 0.000 1.735 94 c CB -1.159 41.350 42.510 -0.001 0.000 1.992 94 c HN 0.450 nan 8.230 nan 0.000 0.493 95 A N 0.494 123.291 122.820 -0.038 0.000 1.933 95 A HA -0.186 4.135 4.320 0.001 0.000 0.218 95 A C 2.193 179.827 177.584 0.083 0.000 1.175 95 A CA 1.798 53.913 52.037 0.130 0.000 0.628 95 A CB -0.546 18.520 19.000 0.110 0.000 0.814 95 A HN 0.770 nan 8.150 nan 0.000 0.444 96 K N -0.506 119.820 120.400 -0.123 0.000 2.148 96 K HA -0.117 4.204 4.320 0.001 0.000 0.204 96 K C 2.127 178.786 176.600 0.099 0.000 1.050 96 K CA 1.464 57.673 56.287 -0.129 0.000 0.942 96 K CB -0.099 32.144 32.500 -0.429 0.000 0.724 96 K HN 0.478 nan 8.250 nan 0.000 0.446 97 K N 1.283 121.692 120.400 0.015 0.000 2.057 97 K HA -0.047 4.274 4.320 0.001 0.000 0.206 97 K C 2.005 178.570 176.600 -0.058 0.000 1.050 97 K CA 0.899 57.209 56.287 0.040 0.000 0.935 97 K CB 0.038 32.572 32.500 0.056 0.000 0.715 97 K HN 0.025 nan 8.250 nan 0.000 0.439 98 I N 1.074 121.456 120.570 -0.312 0.000 2.179 98 I HA -0.270 3.901 4.170 0.001 0.000 0.242 98 I C 2.162 178.197 176.117 -0.136 0.000 1.088 98 I CA 1.298 62.257 61.300 -0.568 0.000 1.357 98 I CB -0.352 37.133 38.000 -0.858 0.000 1.051 98 I HN 0.085 nan 8.210 nan 0.000 0.409 99 V N -2.795 117.189 119.914 0.117 0.000 2.759 99 V HA -0.114 4.006 4.120 0.001 0.000 0.256 99 V C 2.084 178.285 176.094 0.177 0.000 1.080 99 V CA 1.668 64.091 62.300 0.205 0.000 1.101 99 V CB -0.684 31.378 31.823 0.398 0.000 0.698 99 V HN 0.267 nan 8.190 nan 0.000 0.477 100 S N 0.219 116.026 115.700 0.178 0.000 2.562 100 S HA -0.012 4.459 4.470 0.001 0.000 0.221 100 S C 1.402 176.060 174.600 0.097 0.000 0.975 100 S CA 1.220 59.500 58.200 0.134 0.000 0.918 100 S CB -0.057 63.234 63.200 0.151 0.000 0.772 100 S HN 0.897 nan 8.310 nan 0.000 0.531 101 D N 0.773 121.229 120.400 0.093 0.000 3.084 101 D HA 0.165 4.806 4.640 0.001 0.000 0.294 101 D C 0.899 177.235 176.300 0.059 0.000 1.165 101 D CA 0.328 54.388 54.000 0.100 0.000 1.008 101 D CB -0.096 40.825 40.800 0.201 0.000 1.266 101 D HN 0.209 nan 8.370 nan 0.000 0.449 102 G N 0.386 109.210 108.800 0.041 0.000 2.377 102 G HA2 0.233 4.193 3.960 0.001 0.000 0.316 102 G HA3 0.233 4.193 3.960 0.001 0.000 0.316 102 G C -0.327 174.555 174.900 -0.030 0.000 1.115 102 G CA -0.523 44.565 45.100 -0.020 0.000 0.952 102 G HN 0.358 nan 8.290 nan 0.000 0.441 103 N N 2.033 120.730 118.700 -0.006 0.000 2.782 103 N HA -0.276 4.464 4.740 0.001 0.000 0.274 103 N C 1.525 177.054 175.510 0.032 0.000 0.962 103 N CA 1.153 54.214 53.050 0.019 0.000 0.848 103 N CB -0.253 38.242 38.487 0.014 0.000 0.923 103 N HN 1.262 nan 8.380 nan 0.000 0.575 104 G N 0.899 109.733 108.800 0.057 0.000 2.582 104 G HA2 -0.367 3.594 3.960 0.001 0.000 0.288 104 G HA3 -0.367 3.594 3.960 0.001 0.000 0.288 104 G C 0.708 175.488 174.900 -0.200 0.000 1.247 104 G CA 0.477 45.614 45.100 0.062 0.000 0.972 104 G HN 0.396 nan 8.290 nan 0.000 0.557 105 M N 1.044 120.217 119.600 -0.712 0.000 2.628 105 M HA 0.092 4.572 4.480 0.001 0.000 0.232 105 M C 1.951 178.075 176.300 -0.294 0.000 1.128 105 M CA 0.541 55.314 55.300 -0.878 0.000 1.040 105 M CB -0.315 30.838 32.600 -2.412 0.000 1.608 105 M HN 0.509 nan 8.290 nan 0.000 0.507 106 N N 1.044 119.721 118.700 -0.039 0.000 2.453 106 N HA -0.060 4.680 4.740 0.001 0.000 0.183 106 N C 1.735 177.299 175.510 0.090 0.000 1.041 106 N CA 1.003 54.165 53.050 0.185 0.000 0.900 106 N CB -0.066 38.511 38.487 0.150 0.000 0.961 106 N HN 0.342 nan 8.380 nan 0.000 0.443 107 A N 0.130 122.913 122.820 -0.062 0.000 2.024 107 A HA -0.135 4.185 4.320 0.001 0.000 0.220 107 A C 0.192 177.612 177.584 -0.273 0.000 1.164 107 A CA 0.770 52.645 52.037 -0.270 0.000 0.643 107 A CB -0.241 18.392 19.000 -0.612 0.000 0.806 107 A HN 0.336 nan 8.150 nan 0.000 0.451 108 W N 0.856 122.160 121.300 0.007 0.000 2.311 108 W HA 0.367 5.028 4.660 0.002 0.000 0.317 108 W C 1.221 177.812 176.519 0.121 0.000 1.065 108 W CA -0.235 57.145 57.345 0.060 0.000 1.364 108 W CB 0.862 30.326 29.460 0.007 0.000 1.233 108 W HN 0.203 nan 8.180 nan 0.000 0.409 109 V N 1.889 121.943 119.914 0.234 0.000 2.392 109 V HA -0.272 3.848 4.120 0.001 0.000 0.249 109 V C 1.995 178.179 176.094 0.150 0.000 1.059 109 V CA 2.323 64.722 62.300 0.165 0.000 1.051 109 V CB -1.213 30.674 31.823 0.107 0.000 0.658 109 V HN 0.502 nan 8.190 nan 0.000 0.455 110 A N -0.514 122.410 122.820 0.174 0.000 1.972 110 A HA -0.177 4.143 4.320 0.001 0.000 0.219 110 A C 1.898 179.532 177.584 0.083 0.000 1.169 110 A CA 1.678 53.778 52.037 0.105 0.000 0.635 110 A CB -1.019 18.078 19.000 0.161 0.000 0.810 110 A HN 0.875 nan 8.150 nan 0.000 0.446 111 W N 1.255 122.563 121.300 0.014 0.000 2.379 111 W HA -0.197 4.463 4.660 0.000 0.000 0.307 111 W C 2.253 178.740 176.519 -0.054 0.000 1.200 111 W CA 2.022 59.329 57.345 -0.062 0.000 1.297 111 W CB -0.106 29.282 29.460 -0.121 0.000 1.140 111 W HN 0.311 nan 8.180 nan 0.000 0.507 112 R N 0.971 121.548 120.500 0.127 0.000 2.152 112 R HA -0.124 4.216 4.340 0.001 0.000 0.232 112 R C 1.444 177.623 176.300 -0.203 0.000 1.117 112 R CA 2.207 58.271 56.100 -0.060 0.000 0.981 112 R CB -1.182 29.234 30.300 0.195 0.000 0.870 112 R HN 0.189 nan 8.270 nan 0.000 0.451 113 N N -0.432 118.170 118.700 -0.163 0.000 2.432 113 N HA 0.057 4.797 4.740 0.001 0.000 0.174 113 N C 0.805 176.154 175.510 -0.269 0.000 1.037 113 N CA 0.572 53.516 53.050 -0.178 0.000 0.892 113 N CB 0.320 38.738 38.487 -0.116 0.000 1.049 113 N HN 0.210 nan 8.380 nan 0.000 0.442 114 R N -0.734 119.548 120.500 -0.363 0.000 2.394 114 R HA 0.333 4.674 4.340 0.001 0.000 0.220 114 R C 1.202 177.246 176.300 -0.427 0.000 0.887 114 R CA 0.131 55.925 56.100 -0.509 0.000 1.034 114 R CB -0.039 29.673 30.300 -0.979 0.000 1.179 114 R HN 0.171 nan 8.270 nan 0.000 0.561 115 c N 0.568 118.891 118.600 -0.463 0.000 2.735 115 c HA 0.251 4.822 4.570 0.001 0.000 0.444 115 c C 1.161 174.907 174.090 -0.573 0.000 1.331 115 c CA -0.561 55.514 56.329 -0.422 0.000 2.225 115 c CB 0.464 42.694 42.510 -0.466 0.000 2.917 115 c HN 0.250 nan 8.230 nan 0.000 0.567 116 K N 1.372 121.172 120.400 -1.000 0.000 2.430 116 K HA 0.321 4.641 4.320 0.001 0.000 0.280 116 K C 1.117 177.492 176.600 -0.375 0.000 1.063 116 K CA 1.236 56.983 56.287 -0.900 0.000 1.071 116 K CB -0.251 31.614 32.500 -1.058 0.000 0.899 116 K HN 0.635 nan 8.250 nan 0.000 0.473 117 G N 2.725 111.404 108.800 -0.202 0.000 2.175 117 G HA2 -0.228 3.733 3.960 0.001 0.000 0.244 117 G HA3 -0.228 3.733 3.960 0.001 0.000 0.244 117 G C 0.215 175.082 174.900 -0.056 0.000 0.982 117 G CA 0.352 45.395 45.100 -0.095 0.000 0.641 117 G HN 0.645 nan 8.290 nan 0.000 0.527 118 T N 0.119 114.641 114.554 -0.053 0.000 2.897 118 T HA 0.492 4.843 4.350 0.001 0.000 0.278 118 T C -0.181 174.552 174.700 0.055 0.000 0.981 118 T CA 0.288 62.391 62.100 0.005 0.000 0.973 118 T CB 1.622 70.501 68.868 0.019 0.000 1.092 118 T HN 0.276 nan 8.240 nan 0.000 0.543 119 D N 1.028 121.470 120.400 0.070 0.000 2.365 119 D HA 0.210 4.850 4.640 0.001 0.000 0.237 119 D C 1.245 177.639 176.300 0.157 0.000 1.190 119 D CA -0.556 53.497 54.000 0.088 0.000 0.867 119 D CB 0.409 41.240 40.800 0.052 0.000 1.050 119 D HN 0.270 nan 8.370 nan 0.000 0.491 120 V N 1.338 121.382 119.914 0.216 0.000 3.306 120 V HA -0.087 4.034 4.120 0.001 0.000 0.264 120 V C 1.829 178.133 176.094 0.351 0.000 1.149 120 V CA 0.719 63.247 62.300 0.379 0.000 1.143 120 V CB -0.815 31.192 31.823 0.307 0.000 0.767 120 V HN 0.497 nan 8.190 nan 0.000 0.476 121 Q N 1.302 121.224 119.800 0.203 0.000 2.197 121 Q HA -0.157 4.184 4.340 0.001 0.000 0.207 121 Q C 2.469 178.542 176.000 0.122 0.000 0.984 121 Q CA 2.085 57.980 55.803 0.152 0.000 0.869 121 Q CB -0.491 28.303 28.738 0.094 0.000 0.906 121 Q HN 0.780 nan 8.270 nan 0.000 0.426 122 A N 0.025 122.877 122.820 0.054 0.000 1.986 122 A HA -0.203 4.118 4.320 0.001 0.000 0.220 122 A C 1.375 178.881 177.584 -0.129 0.000 1.171 122 A CA 1.288 53.270 52.037 -0.091 0.000 0.640 122 A CB -1.002 17.855 19.000 -0.237 0.000 0.811 122 A HN 0.573 nan 8.150 nan 0.000 0.451 123 W N -0.594 120.755 121.300 0.082 0.000 2.611 123 W HA 0.061 4.723 4.660 0.003 0.000 0.251 123 W C 0.954 177.519 176.519 0.077 0.000 1.265 123 W CA 0.117 57.519 57.345 0.094 0.000 1.295 123 W CB 0.073 29.606 29.460 0.122 0.000 1.129 123 W HN 0.188 nan 8.180 nan 0.000 0.630 124 I N 0.046 120.748 120.570 0.219 0.000 3.941 124 I HA 0.157 4.327 4.170 0.001 0.000 0.335 124 I C 0.685 176.850 176.117 0.079 0.000 1.402 124 I CA -0.508 60.879 61.300 0.144 0.000 1.112 124 I CB -1.134 36.946 38.000 0.134 0.000 1.043 124 I HN -0.258 nan 8.210 nan 0.000 0.395 125 R N 1.467 121.996 120.500 0.048 0.000 2.570 125 R HA 0.323 4.664 4.340 0.001 0.000 0.277 125 R C 1.480 177.791 176.300 0.018 0.000 1.039 125 R CA 1.401 57.510 56.100 0.015 0.000 1.065 125 R CB 0.085 30.370 30.300 -0.023 0.000 0.964 125 R HN 0.497 nan 8.270 nan 0.000 0.428 126 G N 2.206 111.015 108.800 0.015 0.000 2.245 126 G HA2 -0.339 3.621 3.960 0.001 0.000 0.264 126 G HA3 -0.339 3.621 3.960 0.001 0.000 0.264 126 G C 0.000 174.912 174.900 0.019 0.000 0.985 126 G CA 0.403 45.511 45.100 0.013 0.000 0.625 126 G HN 0.696 nan 8.290 nan 0.000 0.536 127 c N 1.944 120.561 118.600 0.028 0.000 2.415 127 c HA 0.651 5.222 4.570 0.001 0.000 0.369 127 c C 0.888 174.993 174.090 0.024 0.000 1.279 127 c CA -1.068 55.277 56.329 0.026 0.000 1.886 127 c CB 0.110 42.640 42.510 0.034 0.000 2.468 127 c HN 0.544 nan 8.230 nan 0.000 0.553 128 R N 2.970 123.480 120.500 0.017 0.000 2.267 128 R HA 0.664 5.004 4.340 0.001 0.000 0.319 128 R C -0.326 175.983 176.300 0.015 0.000 1.067 128 R CA -0.147 55.962 56.100 0.015 0.000 0.936 128 R CB 0.133 30.439 30.300 0.010 0.000 1.006 128 R HN 0.472 nan 8.270 nan 0.000 0.452 129 L N 0.000 121.234 121.223 0.018 0.000 2.949 129 L HA 0.000 4.341 4.340 0.001 0.000 0.249 129 L CA 0.000 54.849 54.840 0.016 0.000 0.813 129 L CB 0.000 42.073 42.059 0.024 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502