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 1wtm_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 0.000 176.616 176.600 0.026 0.000 0.988 1 K CA 0.000 56.264 56.287 -0.037 0.000 0.838 1 K CB 0.000 32.411 32.500 -0.149 0.000 1.064 2 V N 4.814 124.730 119.914 0.004 0.000 2.328 2 V HA 0.437 4.557 4.120 -0.000 0.000 0.278 2 V C -0.323 175.800 176.094 0.048 0.000 1.021 2 V CA -0.566 61.797 62.300 0.104 0.000 0.838 2 V CB 0.373 32.261 31.823 0.108 0.000 0.999 2 V HN 0.558 nan 8.190 nan 0.000 0.447 3 F N 2.584 122.556 119.950 0.036 0.000 2.410 3 F HA 0.568 5.095 4.527 -0.000 0.000 0.334 3 F C 1.329 177.058 175.800 -0.118 0.000 1.134 3 F CA 0.508 58.462 58.000 -0.078 0.000 1.227 3 F CB 0.860 39.748 39.000 -0.186 0.000 1.194 3 F HN 0.567 nan 8.300 nan 0.000 0.571 4 G N 1.779 110.597 108.800 0.031 0.000 2.572 4 G HA2 0.194 4.153 3.960 -0.000 0.000 0.261 4 G HA3 0.194 4.153 3.960 -0.000 0.000 0.261 4 G C 0.796 175.542 174.900 -0.255 0.000 1.197 4 G CA -0.566 44.514 45.100 -0.034 0.000 0.870 4 G HN 0.782 nan 8.290 nan 0.000 0.548 5 R N -0.192 120.167 120.500 -0.236 0.000 2.082 5 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 5 R C 2.353 178.557 176.300 -0.158 0.000 1.136 5 R CA 2.261 58.188 56.100 -0.289 0.000 0.935 5 R CB -0.681 29.686 30.300 0.112 0.000 0.842 5 R HN 0.527 nan 8.270 nan 0.000 0.430 6 c N 0.531 119.104 118.600 -0.046 0.000 2.450 6 c HA 0.003 4.573 4.570 -0.000 0.000 0.279 6 c C 2.520 176.602 174.090 -0.014 0.000 1.335 6 c CA 0.556 56.877 56.329 -0.014 0.000 1.749 6 c CB -0.705 41.811 42.510 0.009 0.000 1.963 6 c HN 0.654 nan 8.230 nan 0.000 0.501 7 E N 0.676 120.877 120.200 0.001 0.000 2.085 7 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 7 E C 2.039 178.703 176.600 0.106 0.000 0.994 7 E CA 1.175 57.621 56.400 0.078 0.000 0.801 7 E CB -0.166 29.603 29.700 0.116 0.000 0.743 7 E HN 0.508 nan 8.360 nan 0.000 0.453 8 L N 0.801 122.005 121.223 -0.031 0.000 2.056 8 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 8 L C 2.287 179.026 176.870 -0.217 0.000 1.078 8 L CA 2.036 56.684 54.840 -0.320 0.000 0.749 8 L CB -0.722 40.969 42.059 -0.614 0.000 0.901 8 L HN 0.172 nan 8.230 nan 0.000 0.433 9 A N -0.301 122.441 122.820 -0.130 0.000 1.892 9 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 9 A C 2.465 180.028 177.584 -0.035 0.000 1.188 9 A CA 2.202 54.207 52.037 -0.053 0.000 0.631 9 A CB -1.284 17.718 19.000 0.004 0.000 0.822 9 A HN 0.575 nan 8.150 nan 0.000 0.447 10 A N -0.333 122.477 122.820 -0.017 0.000 1.877 10 A HA 0.161 4.480 4.320 -0.000 0.000 0.216 10 A C 2.537 180.123 177.584 0.004 0.000 1.186 10 A CA 2.218 54.255 52.037 0.000 0.000 0.620 10 A CB -1.094 17.915 19.000 0.015 0.000 0.822 10 A HN 1.136 nan 8.150 nan 0.000 0.443 11 A N -0.551 122.278 122.820 0.015 0.000 1.908 11 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 11 A C 2.274 179.901 177.584 0.071 0.000 1.181 11 A CA 1.920 53.995 52.037 0.064 0.000 0.627 11 A CB -0.556 18.465 19.000 0.035 0.000 0.818 11 A HN 0.539 nan 8.150 nan 0.000 0.445 12 M N -1.052 118.499 119.600 -0.081 0.000 2.175 12 M HA -0.138 4.342 4.480 -0.000 0.000 0.264 12 M C 2.270 178.511 176.300 -0.097 0.000 1.063 12 M CA 1.930 57.147 55.300 -0.139 0.000 1.119 12 M CB -0.271 32.205 32.600 -0.207 0.000 1.377 12 M HN 0.479 nan 8.290 nan 0.000 0.415 13 K N 0.545 120.911 120.400 -0.056 0.000 2.057 13 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 13 K C 1.999 178.565 176.600 -0.057 0.000 1.049 13 K CA 1.362 57.623 56.287 -0.044 0.000 0.931 13 K CB 0.029 32.520 32.500 -0.017 0.000 0.714 13 K HN 0.242 nan 8.250 nan 0.000 0.440 14 R N -0.620 119.843 120.500 -0.063 0.000 2.120 14 R HA -0.114 4.225 4.340 -0.000 0.000 0.234 14 R C 1.184 177.327 176.300 -0.261 0.000 1.123 14 R CA 1.392 57.401 56.100 -0.152 0.000 0.975 14 R CB -0.240 29.951 30.300 -0.183 0.000 0.866 14 R HN 0.403 nan 8.270 nan 0.000 0.446 15 H N -1.206 117.783 119.070 -0.134 0.000 2.538 15 H HA 0.203 4.759 4.556 -0.000 0.000 0.286 15 H C 0.836 176.037 175.328 -0.211 0.000 1.035 15 H CA 0.536 56.483 56.048 -0.168 0.000 1.169 15 H CB 0.706 30.345 29.762 -0.205 0.000 1.417 15 H HN 0.415 nan 8.280 nan 0.000 0.567 16 G N 0.532 109.273 108.800 -0.099 0.000 2.137 16 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.237 16 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.237 16 G C 0.839 175.648 174.900 -0.152 0.000 1.002 16 G CA 0.352 45.397 45.100 -0.091 0.000 0.702 16 G HN 0.466 nan 8.290 nan 0.000 0.515 17 L N -0.219 120.843 121.223 -0.267 0.000 2.446 17 L HA 0.181 4.521 4.340 -0.000 0.000 0.219 17 L C 1.240 178.037 176.870 -0.122 0.000 1.116 17 L CA 0.157 54.717 54.840 -0.467 0.000 0.844 17 L CB 0.058 41.532 42.059 -0.975 0.000 0.970 17 L HN 0.230 nan 8.230 nan 0.000 0.457 18 D N 1.210 121.611 120.400 0.001 0.000 2.382 18 D HA -0.018 4.621 4.640 -0.000 0.000 0.259 18 D C 0.401 176.806 176.300 0.175 0.000 1.224 18 D CA 0.532 54.606 54.000 0.123 0.000 0.894 18 D CB 0.026 40.874 40.800 0.081 0.000 1.127 18 D HN 0.186 nan 8.370 nan 0.000 0.487 19 N N 1.474 120.328 118.700 0.256 0.000 2.925 19 N HA -0.307 4.433 4.740 -0.000 0.000 0.244 19 N C -0.712 174.934 175.510 0.227 0.000 1.000 19 N CA 0.247 53.420 53.050 0.205 0.000 0.895 19 N CB -1.670 36.882 38.487 0.108 0.000 1.119 19 N HN 0.472 nan 8.380 nan 0.000 0.569 20 Y N 2.472 122.897 120.300 0.208 0.000 2.650 20 Y HA 0.052 4.601 4.550 -0.000 0.000 0.331 20 Y C 0.970 177.042 175.900 0.288 0.000 1.165 20 Y CA 0.284 58.492 58.100 0.179 0.000 1.473 20 Y CB 0.346 38.854 38.460 0.080 0.000 1.224 20 Y HN 0.025 nan 8.280 nan 0.000 0.533 21 R N 3.966 124.259 120.500 -0.344 0.000 3.758 21 R HA -0.211 4.129 4.340 -0.000 0.000 0.299 21 R C 0.984 177.255 176.300 -0.048 0.000 1.182 21 R CA 1.008 57.024 56.100 -0.139 0.000 0.809 21 R CB -2.180 28.125 30.300 0.009 0.000 1.249 21 R HN 1.462 nan 8.270 nan 0.000 0.497 22 G N -1.806 106.947 108.800 -0.079 0.000 2.175 22 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.244 22 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.244 22 G C -0.309 174.407 174.900 -0.308 0.000 0.982 22 G CA 0.316 45.284 45.100 -0.220 0.000 0.641 22 G HN 0.324 nan 8.290 nan 0.000 0.527 23 Y N 2.465 122.841 120.300 0.126 0.000 2.369 23 Y HA 0.552 5.102 4.550 -0.000 0.000 0.337 23 Y C 1.134 177.164 175.900 0.216 0.000 0.961 23 Y CA -0.392 57.762 58.100 0.090 0.000 1.186 23 Y CB 1.244 39.646 38.460 -0.097 0.000 1.139 23 Y HN 0.373 nan 8.280 nan 0.000 0.494 24 S N 2.263 118.114 115.700 0.253 0.000 2.576 24 S HA -0.011 4.459 4.470 -0.000 0.000 0.272 24 S C 1.190 175.990 174.600 0.333 0.000 1.352 24 S CA -0.727 57.622 58.200 0.248 0.000 1.021 24 S CB 0.793 64.096 63.200 0.170 0.000 0.887 24 S HN 0.754 nan 8.310 nan 0.000 0.542 25 L N 2.770 124.179 121.223 0.311 0.000 2.043 25 L HA 0.046 4.386 4.340 -0.000 0.000 0.212 25 L C 2.420 179.462 176.870 0.287 0.000 1.075 25 L CA 2.481 57.523 54.840 0.336 0.000 0.752 25 L CB -1.553 40.617 42.059 0.184 0.000 0.891 25 L HN 1.002 nan 8.230 nan 0.000 0.432 26 G N -0.910 108.030 108.800 0.233 0.000 2.450 26 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.220 26 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.220 26 G C 1.476 176.468 174.900 0.153 0.000 1.130 26 G CA 0.792 46.038 45.100 0.243 0.000 0.760 26 G HN 0.496 nan 8.290 nan 0.000 0.557 27 N N 0.309 119.079 118.700 0.118 0.000 2.104 27 N HA -0.135 4.604 4.740 -0.000 0.000 0.190 27 N C 1.963 177.328 175.510 -0.241 0.000 1.024 27 N CA 1.373 54.428 53.050 0.007 0.000 0.853 27 N CB -0.311 38.086 38.487 -0.150 0.000 1.008 27 N HN 0.611 nan 8.380 nan 0.000 0.424 28 W N 1.045 122.263 121.300 -0.137 0.000 2.418 28 W HA -0.002 4.658 4.660 -0.000 0.000 0.292 28 W C 2.357 178.723 176.519 -0.255 0.000 1.213 28 W CA -0.001 57.172 57.345 -0.286 0.000 1.283 28 W CB -0.670 28.635 29.460 -0.257 0.000 1.119 28 W HN -0.192 nan 8.180 nan 0.000 0.542 29 V N -0.448 119.489 119.914 0.039 0.000 2.358 29 V HA -0.323 3.797 4.120 -0.000 0.000 0.246 29 V C 2.188 178.099 176.094 -0.305 0.000 1.047 29 V CA 1.711 64.001 62.300 -0.017 0.000 1.035 29 V CB -1.215 30.669 31.823 0.103 0.000 0.658 29 V HN 0.408 nan 8.190 nan 0.000 0.452 30 c N 0.486 118.697 118.600 -0.648 0.000 2.413 30 c HA -0.137 4.432 4.570 -0.000 0.000 0.276 30 c C 3.111 176.847 174.090 -0.590 0.000 1.236 30 c CA 0.983 56.589 56.329 -1.205 0.000 1.735 30 c CB -1.214 40.716 42.510 -0.968 0.000 2.031 30 c HN 0.586 nan 8.230 nan 0.000 0.474 31 A N 0.333 122.995 122.820 -0.263 0.000 1.883 31 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 31 A C 2.475 179.928 177.584 -0.219 0.000 1.186 31 A CA 2.410 54.345 52.037 -0.170 0.000 0.624 31 A CB -1.218 17.559 19.000 -0.372 0.000 0.822 31 A HN 0.871 nan 8.150 nan 0.000 0.444 32 A N -0.206 122.484 122.820 -0.216 0.000 1.933 32 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 32 A C 2.051 179.483 177.584 -0.254 0.000 1.175 32 A CA 2.342 54.311 52.037 -0.113 0.000 0.628 32 A CB -0.404 18.625 19.000 0.048 0.000 0.814 32 A HN 0.502 nan 8.150 nan 0.000 0.444 33 K N -0.609 119.435 120.400 -0.594 0.000 2.032 33 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 33 K C 1.194 177.365 176.600 -0.715 0.000 1.048 33 K CA 1.912 57.486 56.287 -1.189 0.000 0.927 33 K CB -0.566 31.020 32.500 -1.524 0.000 0.712 33 K HN 0.357 nan 8.250 nan 0.000 0.441 34 F N 0.971 120.732 119.950 -0.315 0.000 2.664 34 F HA 0.184 4.711 4.527 -0.000 0.000 0.296 34 F C 1.981 177.725 175.800 -0.095 0.000 1.125 34 F CA 0.362 58.260 58.000 -0.170 0.000 1.444 34 F CB 0.018 38.940 39.000 -0.130 0.000 1.114 34 F HN 0.069 nan 8.300 nan 0.000 0.576 35 E N -0.237 119.995 120.200 0.053 0.000 2.086 35 E HA -0.049 4.301 4.350 -0.000 0.000 0.190 35 E C 1.900 178.527 176.600 0.045 0.000 0.975 35 E CA 1.583 58.030 56.400 0.079 0.000 0.813 35 E CB -0.198 29.557 29.700 0.092 0.000 0.768 35 E HN 0.387 nan 8.360 nan 0.000 0.457 36 S N -0.793 114.902 115.700 -0.008 0.000 2.787 36 S HA 0.092 4.562 4.470 -0.000 0.000 0.255 36 S C 0.457 175.043 174.600 -0.022 0.000 1.051 36 S CA 0.094 58.301 58.200 0.012 0.000 1.124 36 S CB 0.201 63.432 63.200 0.051 0.000 1.104 36 S HN 0.050 nan 8.310 nan 0.000 0.623 37 N N 1.280 119.895 118.700 -0.142 0.000 2.721 37 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 37 N C -0.494 174.957 175.510 -0.098 0.000 1.072 37 N CA 0.912 53.821 53.050 -0.236 0.000 0.710 37 N CB -2.284 36.154 38.487 -0.083 0.000 0.993 37 N HN 0.573 nan 8.380 nan 0.000 0.547 38 F N -3.638 116.315 119.950 0.005 0.000 2.988 38 F HA -0.258 4.269 4.527 -0.000 0.000 0.287 38 F C 0.769 176.643 175.800 0.124 0.000 0.781 38 F CA 0.614 58.643 58.000 0.049 0.000 1.221 38 F CB -2.022 37.029 39.000 0.086 0.000 1.392 38 F HN 0.405 nan 8.300 nan 0.000 0.425 39 N N 0.791 119.632 118.700 0.233 0.000 2.425 39 N HA 0.277 5.017 4.740 -0.000 0.000 0.268 39 N C 1.196 176.806 175.510 0.167 0.000 0.991 39 N CA 0.663 53.824 53.050 0.185 0.000 0.931 39 N CB 1.438 39.996 38.487 0.118 0.000 1.130 39 N HN 0.194 nan 8.380 nan 0.000 0.493 40 T N 0.531 115.198 114.554 0.187 0.000 3.051 40 T HA -0.061 4.288 4.350 -0.000 0.000 0.269 40 T C 0.941 175.715 174.700 0.123 0.000 1.127 40 T CA 1.115 63.311 62.100 0.160 0.000 1.107 40 T CB 0.027 69.005 68.868 0.184 0.000 0.898 40 T HN 0.566 nan 8.240 nan 0.000 0.517 41 Q N 0.535 120.399 119.800 0.108 0.000 2.247 41 Q HA 0.483 4.823 4.340 -0.000 0.000 0.204 41 Q C 0.682 176.733 176.000 0.084 0.000 0.872 41 Q CA -0.314 55.546 55.803 0.095 0.000 0.951 41 Q CB 0.497 29.280 28.738 0.076 0.000 1.099 41 Q HN 0.670 nan 8.270 nan 0.000 0.501 42 A N 1.894 124.761 122.820 0.080 0.000 2.511 42 A HA 0.277 4.597 4.320 -0.000 0.000 0.242 42 A C 0.448 178.048 177.584 0.027 0.000 1.069 42 A CA 0.412 52.480 52.037 0.052 0.000 0.763 42 A CB 0.118 19.150 19.000 0.054 0.000 1.001 42 A HN 0.225 nan 8.150 nan 0.000 0.498 43 T N 0.170 114.711 114.554 -0.022 0.000 2.909 43 T HA 0.686 5.036 4.350 -0.000 0.000 0.299 43 T C -0.872 173.762 174.700 -0.110 0.000 1.073 43 T CA -0.941 61.084 62.100 -0.124 0.000 0.999 43 T CB 1.353 70.112 68.868 -0.182 0.000 1.098 43 T HN 0.621 nan 8.240 nan 0.000 0.477 44 N N 0.624 119.232 118.700 -0.154 0.000 2.397 44 N HA 0.459 5.199 4.740 -0.000 0.000 0.291 44 N C -1.066 174.373 175.510 -0.117 0.000 1.065 44 N CA -0.923 52.072 53.050 -0.093 0.000 0.884 44 N CB 1.793 40.254 38.487 -0.042 0.000 1.551 44 N HN 0.346 nan 8.380 nan 0.000 0.487 45 R N 1.688 122.138 120.500 -0.085 0.000 2.410 45 R HA 0.415 4.755 4.340 -0.000 0.000 0.288 45 R C -0.629 175.643 176.300 -0.045 0.000 1.051 45 R CA -0.265 55.791 56.100 -0.073 0.000 1.021 45 R CB 0.449 30.717 30.300 -0.053 0.000 1.032 45 R HN 0.666 nan 8.270 nan 0.000 0.481 46 N N -0.370 118.305 118.700 -0.041 0.000 2.402 46 N HA 0.123 4.863 4.740 -0.000 0.000 0.294 46 N C 0.889 176.383 175.510 -0.026 0.000 1.203 46 N CA -0.267 52.767 53.050 -0.026 0.000 0.838 46 N CB 1.553 40.027 38.487 -0.022 0.000 1.306 46 N HN 0.507 nan 8.380 nan 0.000 0.510 47 T N -2.926 111.617 114.554 -0.019 0.000 3.035 47 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 47 T C 0.749 175.433 174.700 -0.027 0.000 1.109 47 T CA 0.951 63.039 62.100 -0.019 0.000 1.119 47 T CB -0.247 68.614 68.868 -0.011 0.000 0.900 47 T HN 0.572 nan 8.240 nan 0.000 0.503 48 D N 0.753 121.131 120.400 -0.037 0.000 2.328 48 D HA 0.232 4.872 4.640 -0.000 0.000 0.226 48 D C 1.608 177.867 176.300 -0.067 0.000 1.066 48 D CA 0.468 54.435 54.000 -0.055 0.000 0.861 48 D CB -0.733 40.023 40.800 -0.074 0.000 0.912 48 D HN 0.594 nan 8.370 nan 0.000 0.521 49 G N 0.065 108.833 108.800 -0.053 0.000 2.175 49 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.244 49 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.244 49 G C 0.416 175.285 174.900 -0.050 0.000 0.982 49 G CA 0.421 45.491 45.100 -0.049 0.000 0.641 49 G HN 0.827 nan 8.290 nan 0.000 0.527 50 S N -0.549 115.113 115.700 -0.064 0.000 2.669 50 S HA 0.809 5.279 4.470 -0.000 0.000 0.270 50 S C -0.064 174.513 174.600 -0.039 0.000 1.225 50 S CA 0.539 58.708 58.200 -0.052 0.000 0.991 50 S CB 2.271 65.415 63.200 -0.094 0.000 0.987 50 S HN 0.662 nan 8.310 nan 0.000 0.552 51 T N 1.429 115.970 114.554 -0.021 0.000 2.900 51 T HA 0.463 4.813 4.350 -0.000 0.000 0.295 51 T C -1.627 172.962 174.700 -0.186 0.000 1.044 51 T CA -0.742 61.252 62.100 -0.177 0.000 0.995 51 T CB 1.379 70.033 68.868 -0.357 0.000 1.072 51 T HN 0.640 nan 8.240 nan 0.000 0.473 52 D N 1.688 121.950 120.400 -0.229 0.000 2.198 52 D HA 0.355 4.995 4.640 -0.000 0.000 0.245 52 D C -0.920 175.241 176.300 -0.232 0.000 1.079 52 D CA 0.011 53.959 54.000 -0.087 0.000 0.854 52 D CB 1.073 41.879 40.800 0.009 0.000 1.148 52 D HN 0.434 nan 8.370 nan 0.000 0.456 53 Y N 0.451 120.808 120.300 0.096 0.000 2.350 53 Y HA 0.495 5.045 4.550 -0.000 0.000 0.338 53 Y C 1.137 177.090 175.900 0.087 0.000 0.961 53 Y CA -0.255 57.894 58.100 0.082 0.000 1.100 53 Y CB 2.102 40.606 38.460 0.074 0.000 1.179 53 Y HN 0.665 nan 8.280 nan 0.000 0.454 54 G N 2.007 110.933 108.800 0.209 0.000 2.660 54 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.215 54 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.215 54 G C 0.498 175.471 174.900 0.122 0.000 1.345 54 G CA -0.126 45.070 45.100 0.160 0.000 0.877 54 G HN 0.820 nan 8.290 nan 0.000 0.549 55 I N -0.210 120.415 120.570 0.092 0.000 2.454 55 I HA 0.089 4.259 4.170 -0.000 0.000 0.254 55 I C 1.895 178.036 176.117 0.040 0.000 1.156 55 I CA 1.348 62.685 61.300 0.062 0.000 1.433 55 I CB -0.135 37.875 38.000 0.016 0.000 1.082 55 I HN 0.362 nan 8.210 nan 0.000 0.432 56 L N 0.517 121.781 121.223 0.069 0.000 2.910 56 L HA 0.207 4.547 4.340 -0.000 0.000 0.252 56 L C 0.016 177.082 176.870 0.326 0.000 1.195 56 L CA -0.164 54.740 54.840 0.106 0.000 1.003 56 L CB 0.231 42.320 42.059 0.050 0.000 1.328 56 L HN 0.184 nan 8.230 nan 0.000 0.540 57 Q N 1.040 120.983 119.800 0.238 0.000 2.453 57 Q HA -0.180 4.159 4.340 -0.000 0.000 0.330 57 Q C -0.209 175.953 176.000 0.270 0.000 1.417 57 Q CA 0.972 56.914 55.803 0.232 0.000 0.902 57 Q CB -1.624 27.240 28.738 0.210 0.000 1.154 57 Q HN 0.502 nan 8.270 nan 0.000 0.395 58 I N 1.115 121.853 120.570 0.280 0.000 2.441 58 I HA 0.087 4.257 4.170 -0.000 0.000 0.287 58 I C 1.220 177.536 176.117 0.331 0.000 1.049 58 I CA -0.019 61.439 61.300 0.263 0.000 1.381 58 I CB 0.656 38.791 38.000 0.226 0.000 1.409 58 I HN 0.154 nan 8.210 nan 0.000 0.523 59 N N 3.882 122.813 118.700 0.384 0.000 2.479 59 N HA 0.045 4.785 4.740 -0.000 0.000 0.285 59 N C 0.860 176.554 175.510 0.307 0.000 1.075 59 N CA -0.166 53.081 53.050 0.328 0.000 0.967 59 N CB 1.420 40.093 38.487 0.309 0.000 1.137 59 N HN 0.691 nan 8.380 nan 0.000 0.472 60 S N 3.083 118.911 115.700 0.214 0.000 2.561 60 S HA -0.058 4.412 4.470 -0.000 0.000 0.225 60 S C 1.670 176.224 174.600 -0.077 0.000 0.977 60 S CA 0.162 58.439 58.200 0.129 0.000 0.926 60 S CB 0.088 63.419 63.200 0.217 0.000 0.769 60 S HN 0.682 nan 8.310 nan 0.000 0.533 61 R N 0.408 120.760 120.500 -0.246 0.000 2.090 61 R HA 0.087 4.427 4.340 -0.000 0.000 0.228 61 R C 1.295 177.148 176.300 -0.745 0.000 1.110 61 R CA 1.677 57.408 56.100 -0.615 0.000 0.973 61 R CB -0.325 29.424 30.300 -0.919 0.000 0.869 61 R HN 0.639 nan 8.270 nan 0.000 0.440 62 W N -2.901 118.182 121.300 -0.362 0.000 2.866 62 W HA 0.244 4.903 4.660 -0.000 0.000 0.258 62 W C 1.215 177.295 176.519 -0.731 0.000 1.183 62 W CA -0.659 56.226 57.345 -0.767 0.000 1.451 62 W CB 0.008 28.611 29.460 -1.429 0.000 0.959 62 W HN 0.008 nan 8.180 nan 0.000 0.622 63 W N -0.538 120.874 121.300 0.188 0.000 2.893 63 W HA 0.213 4.873 4.660 -0.000 0.000 0.253 63 W C 0.790 177.349 176.519 0.066 0.000 1.171 63 W CA -0.027 57.393 57.345 0.125 0.000 1.480 63 W CB -0.178 29.349 29.460 0.111 0.000 0.963 63 W HN -0.341 nan 8.180 nan 0.000 0.637 64 c N -0.180 118.558 118.600 0.230 0.000 2.848 64 c HA 0.694 5.264 4.570 -0.000 0.000 0.317 64 c C -0.443 173.660 174.090 0.022 0.000 1.260 64 c CA -1.238 55.151 56.329 0.100 0.000 1.656 64 c CB 0.938 43.481 42.510 0.054 0.000 2.174 64 c HN 0.194 nan 8.230 nan 0.000 0.479 65 N N 0.929 119.616 118.700 -0.021 0.000 2.425 65 N HA 0.415 5.154 4.740 -0.000 0.000 0.268 65 N C 0.067 175.532 175.510 -0.076 0.000 0.991 65 N CA -0.108 52.918 53.050 -0.039 0.000 0.931 65 N CB 0.963 39.433 38.487 -0.029 0.000 1.130 65 N HN 0.850 nan 8.380 nan 0.000 0.493 66 D N 2.249 122.614 120.400 -0.057 0.000 2.431 66 D HA 0.192 4.831 4.640 -0.000 0.000 0.213 66 D C 1.070 177.361 176.300 -0.015 0.000 1.130 66 D CA 0.157 54.120 54.000 -0.061 0.000 0.834 66 D CB -0.380 40.420 40.800 0.000 0.000 0.985 66 D HN 0.692 nan 8.370 nan 0.000 0.504 67 G N 2.068 110.857 108.800 -0.019 0.000 2.189 67 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.267 67 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.267 67 G C 0.902 175.799 174.900 -0.006 0.000 0.975 67 G CA 0.576 45.668 45.100 -0.013 0.000 0.644 67 G HN 0.659 nan 8.290 nan 0.000 0.537 68 R N -1.187 119.314 120.500 0.002 0.000 2.527 68 R HA 0.350 4.690 4.340 -0.000 0.000 0.402 68 R C -0.402 175.893 176.300 -0.008 0.000 0.933 68 R CA 0.263 56.366 56.100 0.004 0.000 1.171 68 R CB 0.125 30.438 30.300 0.023 0.000 1.612 68 R HN 0.183 nan 8.270 nan 0.000 0.546 69 T N 4.055 118.594 114.554 -0.024 0.000 2.809 69 T HA 0.373 4.723 4.350 -0.000 0.000 0.296 69 T C -2.660 171.989 174.700 -0.085 0.000 1.015 69 T CA -1.603 60.464 62.100 -0.056 0.000 0.954 69 T CB 1.906 70.735 68.868 -0.065 0.000 0.950 69 T HN 0.062 nan 8.240 nan 0.000 0.450 70 P HA 0.260 nan 4.420 nan 0.000 0.268 70 P C 0.960 178.178 177.300 -0.136 0.000 1.204 70 P CA 0.426 63.471 63.100 -0.092 0.000 0.768 70 P CB 0.461 32.115 31.700 -0.076 0.000 0.842 71 G N 1.806 110.531 108.800 -0.124 0.000 2.143 71 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.249 71 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.249 71 G C 0.273 175.052 174.900 -0.202 0.000 0.981 71 G CA -0.013 44.995 45.100 -0.154 0.000 0.665 71 G HN 0.615 nan 8.290 nan 0.000 0.528 72 S N -0.272 115.324 115.700 -0.173 0.000 2.560 72 S HA 0.384 4.854 4.470 -0.000 0.000 0.284 72 S C 1.390 175.919 174.600 -0.118 0.000 1.327 72 S CA -0.151 57.942 58.200 -0.179 0.000 1.055 72 S CB 1.349 64.478 63.200 -0.118 0.000 0.868 72 S HN 0.396 nan 8.310 nan 0.000 0.506 73 R N 1.511 121.946 120.500 -0.108 0.000 2.307 73 R HA 0.140 4.480 4.340 -0.000 0.000 0.200 73 R C 0.070 176.357 176.300 -0.022 0.000 0.893 73 R CA -0.049 56.030 56.100 -0.036 0.000 1.042 73 R CB -0.339 29.982 30.300 0.034 0.000 1.059 73 R HN 0.759 nan 8.270 nan 0.000 0.530 74 N N 1.634 120.320 118.700 -0.024 0.000 2.686 74 N HA -0.185 4.555 4.740 -0.000 0.000 0.261 74 N C 0.377 175.927 175.510 0.067 0.000 1.001 74 N CA 0.190 53.256 53.050 0.027 0.000 0.764 74 N CB -1.142 37.354 38.487 0.015 0.000 0.898 74 N HN 0.272 nan 8.380 nan 0.000 0.544 75 L N -1.280 119.997 121.223 0.090 0.000 2.291 75 L HA -0.069 4.271 4.340 -0.000 0.000 0.214 75 L C 1.949 178.970 176.870 0.252 0.000 1.120 75 L CA 0.808 55.739 54.840 0.153 0.000 0.799 75 L CB -0.122 41.998 42.059 0.103 0.000 0.925 75 L HN 0.472 nan 8.230 nan 0.000 0.446 76 c N -0.340 118.437 118.600 0.294 0.000 2.618 76 c HA 0.109 4.679 4.570 -0.000 0.000 0.264 76 c C 1.324 175.483 174.090 0.116 0.000 1.334 76 c CA -0.422 56.030 56.329 0.205 0.000 1.731 76 c CB -1.570 41.062 42.510 0.202 0.000 1.852 76 c HN 0.725 nan 8.230 nan 0.000 0.566 77 N N 0.268 119.026 118.700 0.097 0.000 2.714 77 N HA -0.219 4.520 4.740 -0.000 0.000 0.253 77 N C -1.023 174.511 175.510 0.039 0.000 1.024 77 N CA 0.546 53.629 53.050 0.056 0.000 0.726 77 N CB -1.140 37.376 38.487 0.048 0.000 0.908 77 N HN 0.579 nan 8.380 nan 0.000 0.542 78 I N -0.056 120.536 120.570 0.037 0.000 2.752 78 I HA 0.534 4.704 4.170 -0.000 0.000 0.295 78 I C -2.410 173.701 176.117 -0.011 0.000 1.219 78 I CA -2.017 59.290 61.300 0.013 0.000 1.030 78 I CB 2.048 40.060 38.000 0.019 0.000 1.259 78 I HN -0.082 nan 8.210 nan 0.000 0.423 79 P HA 0.146 nan 4.420 nan 0.000 0.268 79 P C 0.470 177.694 177.300 -0.127 0.000 1.205 79 P CA -0.121 62.935 63.100 -0.073 0.000 0.771 79 P CB 0.479 32.141 31.700 -0.063 0.000 0.858 80 c N 1.258 119.715 118.600 -0.239 0.000 2.419 80 c HA -0.135 4.435 4.570 -0.000 0.000 0.281 80 c C 2.784 176.622 174.090 -0.420 0.000 1.336 80 c CA 1.718 57.766 56.329 -0.469 0.000 1.770 80 c CB -1.808 40.046 42.510 -1.093 0.000 1.929 80 c HN 0.707 nan 8.230 nan 0.000 0.509 81 S N 1.874 117.411 115.700 -0.271 0.000 2.419 81 S HA -0.109 4.361 4.470 -0.000 0.000 0.233 81 S C 1.893 176.453 174.600 -0.067 0.000 1.016 81 S CA 1.367 59.487 58.200 -0.134 0.000 0.974 81 S CB -0.456 62.699 63.200 -0.075 0.000 0.786 81 S HN 0.633 nan 8.310 nan 0.000 0.492 82 A N 1.607 124.388 122.820 -0.065 0.000 2.070 82 A HA 0.243 4.562 4.320 -0.000 0.000 0.220 82 A C 2.103 179.678 177.584 -0.014 0.000 1.159 82 A CA 1.029 53.048 52.037 -0.030 0.000 0.656 82 A CB -0.691 18.293 19.000 -0.028 0.000 0.800 82 A HN 0.612 nan 8.150 nan 0.000 0.453 83 L N -0.913 120.299 121.223 -0.018 0.000 2.599 83 L HA 0.130 4.470 4.340 -0.000 0.000 0.230 83 L C 1.153 178.065 176.870 0.069 0.000 1.141 83 L CA 0.128 54.985 54.840 0.027 0.000 0.877 83 L CB -0.144 41.947 42.059 0.053 0.000 1.009 83 L HN 0.316 nan 8.230 nan 0.000 0.447 84 L N -1.243 120.017 121.223 0.063 0.000 2.700 84 L HA 0.165 4.505 4.340 -0.000 0.000 0.234 84 L C 1.229 178.140 176.870 0.068 0.000 1.156 84 L CA -0.168 54.727 54.840 0.092 0.000 0.946 84 L CB 0.350 42.476 42.059 0.112 0.000 1.216 84 L HN 0.095 nan 8.230 nan 0.000 0.493 85 S N -0.129 115.601 115.700 0.049 0.000 2.584 85 S HA 0.001 4.471 4.470 -0.000 0.000 0.270 85 S C 1.521 176.161 174.600 0.066 0.000 1.346 85 S CA 0.156 58.382 58.200 0.043 0.000 1.018 85 S CB 1.119 64.334 63.200 0.026 0.000 0.899 85 S HN 0.398 nan 8.310 nan 0.000 0.542 86 S N 1.526 117.262 115.700 0.060 0.000 2.489 86 S HA 0.011 4.481 4.470 -0.000 0.000 0.228 86 S C 0.434 175.110 174.600 0.128 0.000 0.995 86 S CA 0.163 58.412 58.200 0.082 0.000 0.934 86 S CB -0.266 62.942 63.200 0.013 0.000 0.771 86 S HN 0.794 nan 8.310 nan 0.000 0.522 87 D N 1.949 122.399 120.400 0.084 0.000 2.249 87 D HA 0.180 4.820 4.640 -0.000 0.000 0.246 87 D C 1.098 177.408 176.300 0.017 0.000 1.114 87 D CA -0.529 53.518 54.000 0.078 0.000 0.854 87 D CB 1.122 41.950 40.800 0.047 0.000 1.132 87 D HN 0.424 nan 8.370 nan 0.000 0.461 88 I N 0.924 121.461 120.570 -0.056 0.000 3.564 88 I HA -0.018 4.151 4.170 -0.000 0.000 0.294 88 I C 1.312 177.240 176.117 -0.315 0.000 1.289 88 I CA -0.188 60.994 61.300 -0.196 0.000 1.325 88 I CB -0.121 37.684 38.000 -0.324 0.000 1.039 88 I HN 0.114 nan 8.210 nan 0.000 0.474 89 T N 1.979 116.353 114.554 -0.300 0.000 2.635 89 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 89 T C 2.151 176.750 174.700 -0.168 0.000 1.040 89 T CA 2.169 64.103 62.100 -0.276 0.000 1.156 89 T CB -0.303 68.537 68.868 -0.046 0.000 0.863 89 T HN 0.638 nan 8.240 nan 0.000 0.430 90 A N 1.063 123.823 122.820 -0.099 0.000 1.930 90 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 90 A C 2.627 180.167 177.584 -0.074 0.000 1.175 90 A CA 1.861 53.860 52.037 -0.064 0.000 0.627 90 A CB -0.792 18.188 19.000 -0.032 0.000 0.815 90 A HN 0.434 nan 8.150 nan 0.000 0.443 91 S N -0.477 115.169 115.700 -0.089 0.000 2.368 91 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 91 S C 1.897 176.413 174.600 -0.139 0.000 1.030 91 S CA 1.425 59.580 58.200 -0.075 0.000 0.999 91 S CB -0.395 62.764 63.200 -0.068 0.000 0.844 91 S HN 0.346 nan 8.310 nan 0.000 0.459 92 V N 2.905 122.675 119.914 -0.240 0.000 2.358 92 V HA -0.150 3.969 4.120 -0.000 0.000 0.246 92 V C 2.082 178.006 176.094 -0.283 0.000 1.047 92 V CA 1.511 63.611 62.300 -0.333 0.000 1.035 92 V CB -0.756 30.812 31.823 -0.425 0.000 0.658 92 V HN 0.415 nan 8.190 nan 0.000 0.452 93 N N -0.624 117.959 118.700 -0.196 0.000 2.166 93 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 93 N C 1.832 177.275 175.510 -0.111 0.000 1.019 93 N CA 1.701 54.663 53.050 -0.146 0.000 0.856 93 N CB -0.799 37.639 38.487 -0.081 0.000 0.993 93 N HN 0.565 nan 8.380 nan 0.000 0.426 94 c N 0.835 119.386 118.600 -0.082 0.000 2.466 94 c HA 0.199 4.769 4.570 -0.000 0.000 0.278 94 c C 2.747 176.771 174.090 -0.109 0.000 1.288 94 c CA 0.873 57.169 56.329 -0.055 0.000 1.722 94 c CB -1.189 41.320 42.510 -0.001 0.000 2.017 94 c HN 0.455 nan 8.230 nan 0.000 0.488 95 A N 0.547 123.324 122.820 -0.072 0.000 1.908 95 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 95 A C 2.208 179.796 177.584 0.007 0.000 1.181 95 A CA 1.974 54.049 52.037 0.064 0.000 0.627 95 A CB -0.623 18.401 19.000 0.039 0.000 0.818 95 A HN 0.767 nan 8.150 nan 0.000 0.445 96 K N -0.534 119.753 120.400 -0.190 0.000 2.063 96 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 96 K C 2.214 178.836 176.600 0.037 0.000 1.048 96 K CA 1.684 57.852 56.287 -0.199 0.000 0.928 96 K CB -0.151 32.065 32.500 -0.474 0.000 0.713 96 K HN 0.509 nan 8.250 nan 0.000 0.442 97 K N 1.191 121.575 120.400 -0.027 0.000 2.057 97 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 97 K C 2.024 178.556 176.600 -0.113 0.000 1.049 97 K CA 1.151 57.438 56.287 -0.000 0.000 0.931 97 K CB -0.036 32.484 32.500 0.033 0.000 0.714 97 K HN 0.046 nan 8.250 nan 0.000 0.440 98 I N 0.251 120.587 120.570 -0.389 0.000 2.163 98 I HA -0.257 3.913 4.170 -0.000 0.000 0.243 98 I C 2.258 178.221 176.117 -0.255 0.000 1.085 98 I CA 0.935 61.794 61.300 -0.736 0.000 1.347 98 I CB -0.198 37.157 38.000 -1.075 0.000 1.044 98 I HN 0.060 nan 8.210 nan 0.000 0.408 99 V N -0.256 119.669 119.914 0.018 0.000 2.809 99 V HA -0.158 3.962 4.120 -0.000 0.000 0.256 99 V C 2.133 178.315 176.094 0.148 0.000 1.080 99 V CA 1.920 64.304 62.300 0.140 0.000 1.102 99 V CB 0.007 32.049 31.823 0.366 0.000 0.705 99 V HN 0.369 nan 8.190 nan 0.000 0.475 100 S N -0.054 115.733 115.700 0.144 0.000 2.524 100 S HA -0.057 4.413 4.470 -0.000 0.000 0.216 100 S C 1.471 176.123 174.600 0.086 0.000 0.987 100 S CA 0.767 59.041 58.200 0.123 0.000 0.909 100 S CB -0.026 63.260 63.200 0.143 0.000 0.781 100 S HN 0.948 nan 8.310 nan 0.000 0.521 101 D N 1.255 121.702 120.400 0.078 0.000 2.097 101 D HA 0.025 4.665 4.640 -0.000 0.000 0.195 101 D C 1.407 177.742 176.300 0.057 0.000 0.989 101 D CA 1.757 55.818 54.000 0.101 0.000 0.827 101 D CB -0.219 40.699 40.800 0.197 0.000 0.966 101 D HN 0.352 nan 8.370 nan 0.000 0.456 102 G N -0.516 108.309 108.800 0.042 0.000 3.791 102 G HA2 -0.068 3.891 3.960 -0.000 0.000 0.117 102 G HA3 -0.068 3.891 3.960 -0.000 0.000 0.117 102 G C -0.089 174.832 174.900 0.035 0.000 1.177 102 G CA -0.160 44.957 45.100 0.028 0.000 1.242 102 G HN 0.244 nan 8.290 nan 0.000 0.502 103 N N 1.612 120.321 118.700 0.015 0.000 2.652 103 N HA 0.361 5.101 4.740 -0.000 0.000 0.259 103 N C 1.278 176.804 175.510 0.027 0.000 1.240 103 N CA 0.727 53.794 53.050 0.029 0.000 0.951 103 N CB -0.265 38.231 38.487 0.015 0.000 1.281 103 N HN 0.861 nan 8.380 nan 0.000 0.507 104 G N 1.337 110.166 108.800 0.049 0.000 2.596 104 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.295 104 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.295 104 G C 0.572 175.332 174.900 -0.234 0.000 1.240 104 G CA 0.237 45.368 45.100 0.050 0.000 0.985 104 G HN 0.398 nan 8.290 nan 0.000 0.555 105 M N 1.088 120.302 119.600 -0.644 0.000 2.561 105 M HA 0.118 4.598 4.480 -0.000 0.000 0.238 105 M C 1.928 178.040 176.300 -0.314 0.000 1.131 105 M CA 0.450 55.248 55.300 -0.837 0.000 1.046 105 M CB -0.264 30.950 32.600 -2.310 0.000 1.532 105 M HN 0.526 nan 8.290 nan 0.000 0.497 106 N N 0.961 119.633 118.700 -0.047 0.000 2.520 106 N HA -0.069 4.671 4.740 -0.000 0.000 0.185 106 N C 1.711 177.246 175.510 0.040 0.000 1.068 106 N CA 0.734 53.881 53.050 0.161 0.000 0.911 106 N CB 0.013 38.586 38.487 0.144 0.000 0.961 106 N HN 0.341 nan 8.380 nan 0.000 0.446 107 A N 0.363 123.083 122.820 -0.167 0.000 2.019 107 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 107 A C 0.200 177.553 177.584 -0.384 0.000 1.164 107 A CA 0.684 52.497 52.037 -0.373 0.000 0.644 107 A CB -0.133 18.378 19.000 -0.815 0.000 0.805 107 A HN 0.341 nan 8.150 nan 0.000 0.449 108 W N 0.008 121.303 121.300 -0.009 0.000 2.311 108 W HA 0.358 5.018 4.660 -0.000 0.000 0.317 108 W C 1.159 177.757 176.519 0.132 0.000 1.065 108 W CA -0.709 56.663 57.345 0.045 0.000 1.364 108 W CB 0.924 30.372 29.460 -0.020 0.000 1.233 108 W HN 0.068 nan 8.180 nan 0.000 0.409 109 V N 4.807 124.866 119.914 0.242 0.000 2.332 109 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 109 V C 1.950 178.144 176.094 0.167 0.000 1.055 109 V CA 3.018 65.421 62.300 0.171 0.000 1.038 109 V CB -0.292 31.594 31.823 0.105 0.000 0.651 109 V HN 0.558 nan 8.190 nan 0.000 0.450 110 A N -1.315 121.622 122.820 0.196 0.000 1.968 110 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 110 A C 1.910 179.583 177.584 0.150 0.000 1.169 110 A CA 1.524 53.641 52.037 0.132 0.000 0.638 110 A CB -0.982 18.116 19.000 0.164 0.000 0.812 110 A HN 0.886 nan 8.150 nan 0.000 0.446 111 W N 0.968 122.303 121.300 0.058 0.000 2.379 111 W HA -0.162 4.498 4.660 -0.000 0.000 0.307 111 W C 2.294 178.814 176.519 0.002 0.000 1.200 111 W CA 1.922 59.266 57.345 -0.002 0.000 1.297 111 W CB -0.132 29.291 29.460 -0.061 0.000 1.140 111 W HN 0.219 nan 8.180 nan 0.000 0.507 112 R N -0.064 120.524 120.500 0.146 0.000 2.091 112 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 112 R C 1.797 177.968 176.300 -0.215 0.000 1.136 112 R CA 1.679 57.721 56.100 -0.097 0.000 0.959 112 R CB -0.768 29.607 30.300 0.124 0.000 0.856 112 R HN 0.267 nan 8.270 nan 0.000 0.437 113 N N 0.173 118.798 118.700 -0.126 0.000 2.333 113 N HA -0.029 4.711 4.740 -0.000 0.000 0.178 113 N C 1.329 176.715 175.510 -0.207 0.000 1.018 113 N CA 0.986 53.950 53.050 -0.142 0.000 0.882 113 N CB 0.173 38.602 38.487 -0.097 0.000 0.984 113 N HN 0.223 nan 8.380 nan 0.000 0.434 114 R N -1.381 118.970 120.500 -0.250 0.000 2.419 114 R HA 0.327 4.667 4.340 -0.000 0.000 0.235 114 R C 0.998 177.185 176.300 -0.189 0.000 0.899 114 R CA -0.012 55.900 56.100 -0.314 0.000 1.048 114 R CB 0.542 30.449 30.300 -0.655 0.000 1.182 114 R HN 0.138 nan 8.270 nan 0.000 0.544 115 c N 0.294 118.730 118.600 -0.273 0.000 2.378 115 c HA 0.183 4.753 4.570 -0.000 0.000 0.389 115 c C 0.996 174.825 174.090 -0.435 0.000 1.394 115 c CA -0.421 55.751 56.329 -0.261 0.000 2.275 115 c CB 0.060 42.368 42.510 -0.336 0.000 2.567 115 c HN 0.252 nan 8.230 nan 0.000 0.556 116 K N 1.110 120.970 120.400 -0.901 0.000 2.484 116 K HA 0.328 4.648 4.320 -0.000 0.000 0.280 116 K C 1.067 177.469 176.600 -0.331 0.000 1.013 116 K CA 1.303 57.131 56.287 -0.764 0.000 1.029 116 K CB -0.120 31.728 32.500 -1.088 0.000 0.902 116 K HN 0.674 nan 8.250 nan 0.000 0.481 117 G N 2.278 110.975 108.800 -0.171 0.000 2.175 117 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.244 117 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.244 117 G C 0.114 174.988 174.900 -0.043 0.000 0.982 117 G CA 0.442 45.489 45.100 -0.087 0.000 0.641 117 G HN 0.862 nan 8.290 nan 0.000 0.527 118 T N -2.056 112.483 114.554 -0.024 0.000 2.948 118 T HA 0.570 4.920 4.350 -0.000 0.000 0.285 118 T C -0.373 174.371 174.700 0.074 0.000 1.019 118 T CA 0.169 62.291 62.100 0.036 0.000 1.013 118 T CB 2.217 71.135 68.868 0.084 0.000 1.117 118 T HN 0.097 nan 8.240 nan 0.000 0.533 119 D N 1.340 121.790 120.400 0.082 0.000 2.416 119 D HA 0.113 4.753 4.640 -0.000 0.000 0.240 119 D C 1.517 177.917 176.300 0.166 0.000 1.250 119 D CA -0.516 53.541 54.000 0.094 0.000 0.967 119 D CB 0.069 40.902 40.800 0.054 0.000 1.059 119 D HN 0.517 nan 8.370 nan 0.000 0.512 120 V N 1.798 121.845 119.914 0.223 0.000 3.041 120 V HA -0.126 3.994 4.120 -0.000 0.000 0.260 120 V C 1.991 178.293 176.094 0.347 0.000 1.105 120 V CA 1.212 63.737 62.300 0.375 0.000 1.125 120 V CB -0.820 31.183 31.823 0.300 0.000 0.730 120 V HN 0.505 nan 8.190 nan 0.000 0.479 121 Q N 1.060 120.984 119.800 0.208 0.000 2.291 121 Q HA -0.077 4.263 4.340 -0.000 0.000 0.206 121 Q C 2.147 178.225 176.000 0.130 0.000 0.976 121 Q CA 1.613 57.514 55.803 0.163 0.000 0.875 121 Q CB -0.396 28.407 28.738 0.108 0.000 0.927 121 Q HN 0.750 nan 8.270 nan 0.000 0.450 122 A N -0.230 122.636 122.820 0.077 0.000 2.024 122 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 122 A C 1.303 178.825 177.584 -0.103 0.000 1.164 122 A CA 1.072 53.077 52.037 -0.053 0.000 0.643 122 A CB -0.985 17.916 19.000 -0.165 0.000 0.806 122 A HN 0.685 nan 8.150 nan 0.000 0.451 123 W N 0.175 121.511 121.300 0.061 0.000 2.525 123 W HA 0.014 4.674 4.660 -0.000 0.000 0.259 123 W C 1.693 178.246 176.519 0.057 0.000 1.253 123 W CA 1.065 58.449 57.345 0.066 0.000 1.262 123 W CB -0.159 29.350 29.460 0.080 0.000 1.122 123 W HN 0.522 nan 8.180 nan 0.000 0.607 124 I N -2.295 118.404 120.570 0.215 0.000 4.025 124 I HA 0.330 4.500 4.170 -0.000 0.000 0.336 124 I C 1.001 177.164 176.117 0.077 0.000 1.390 124 I CA -0.575 60.809 61.300 0.140 0.000 1.099 124 I CB -0.338 37.742 38.000 0.133 0.000 1.049 124 I HN -0.324 nan 8.210 nan 0.000 0.394 125 R N 2.136 122.666 120.500 0.049 0.000 2.570 125 R HA 0.317 4.657 4.340 -0.000 0.000 0.277 125 R C 1.274 177.581 176.300 0.012 0.000 1.039 125 R CA 1.462 57.573 56.100 0.018 0.000 1.065 125 R CB 0.398 30.692 30.300 -0.010 0.000 0.964 125 R HN 0.563 nan 8.270 nan 0.000 0.428 126 G N 2.487 111.294 108.800 0.012 0.000 2.176 126 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.253 126 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.253 126 G C -0.018 174.891 174.900 0.015 0.000 0.979 126 G CA 0.118 45.223 45.100 0.009 0.000 0.641 126 G HN 0.664 nan 8.290 nan 0.000 0.530 127 c N 0.795 119.408 118.600 0.023 0.000 2.463 127 c HA 0.662 5.232 4.570 -0.000 0.000 0.380 127 c C 1.122 175.223 174.090 0.019 0.000 1.264 127 c CA -0.744 55.599 56.329 0.023 0.000 2.161 127 c CB 1.024 43.553 42.510 0.031 0.000 2.515 127 c HN 0.562 nan 8.230 nan 0.000 0.565 128 R N 2.852 123.360 120.500 0.014 0.000 2.220 128 R HA 0.449 4.789 4.340 -0.000 0.000 0.340 128 R C -0.713 175.594 176.300 0.012 0.000 1.076 128 R CA -0.270 55.837 56.100 0.012 0.000 0.920 128 R CB -0.040 30.265 30.300 0.008 0.000 1.062 128 R HN 0.570 nan 8.270 nan 0.000 0.469 129 L N 0.000 121.231 121.223 0.014 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.847 54.840 0.012 0.000 0.813 129 L CB 0.000 42.070 42.059 0.019 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502