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 3a6b_1_Y 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 0.000 176.598 176.600 -0.003 0.000 0.988 1 K CA 0.000 56.252 56.287 -0.059 0.000 0.838 1 K CB 0.000 32.394 32.500 -0.177 0.000 1.064 2 V N 4.947 124.848 119.914 -0.022 0.000 2.328 2 V HA 0.429 4.549 4.120 0.000 0.000 0.278 2 V C -0.328 175.790 176.094 0.040 0.000 1.021 2 V CA -0.600 61.751 62.300 0.086 0.000 0.838 2 V CB 0.455 32.332 31.823 0.089 0.000 0.999 2 V HN 0.570 nan 8.190 nan 0.000 0.447 3 F N 2.588 122.556 119.950 0.030 0.000 2.450 3 F HA 0.546 5.074 4.527 0.000 0.000 0.339 3 F C 1.321 177.027 175.800 -0.155 0.000 1.146 3 F CA 0.605 58.553 58.000 -0.086 0.000 1.267 3 F CB 0.813 39.704 39.000 -0.182 0.000 1.178 3 F HN 0.547 nan 8.300 nan 0.000 0.585 4 G N 1.692 110.505 108.800 0.022 0.000 2.476 4 G HA2 0.233 4.193 3.960 0.000 0.000 0.286 4 G HA3 0.233 4.193 3.960 0.000 0.000 0.286 4 G C 0.724 175.464 174.900 -0.267 0.000 1.177 4 G CA -0.607 44.462 45.100 -0.052 0.000 0.870 4 G HN 0.773 nan 8.290 nan 0.000 0.528 5 R N 0.067 120.403 120.500 -0.273 0.000 2.094 5 R HA -0.143 4.198 4.340 0.000 0.000 0.239 5 R C 2.312 178.504 176.300 -0.179 0.000 1.137 5 R CA 2.241 58.130 56.100 -0.351 0.000 0.943 5 R CB -0.659 29.694 30.300 0.088 0.000 0.850 5 R HN 0.535 nan 8.270 nan 0.000 0.433 6 c N 0.574 119.139 118.600 -0.058 0.000 2.435 6 c HA -0.020 4.550 4.570 0.000 0.000 0.279 6 c C 2.524 176.605 174.090 -0.016 0.000 1.321 6 c CA 0.713 57.031 56.329 -0.018 0.000 1.752 6 c CB -0.768 41.744 42.510 0.003 0.000 1.959 6 c HN 0.657 nan 8.230 nan 0.000 0.500 7 E N 0.636 120.833 120.200 -0.004 0.000 2.077 7 E HA -0.232 4.119 4.350 0.000 0.000 0.193 7 E C 2.041 178.702 176.600 0.102 0.000 0.989 7 E CA 1.091 57.540 56.400 0.081 0.000 0.800 7 E CB -0.168 29.611 29.700 0.131 0.000 0.746 7 E HN 0.501 nan 8.360 nan 0.000 0.452 8 L N 0.736 121.932 121.223 -0.045 0.000 2.109 8 L HA 0.007 4.347 4.340 0.000 0.000 0.207 8 L C 2.240 178.979 176.870 -0.218 0.000 1.086 8 L CA 1.932 56.562 54.840 -0.350 0.000 0.760 8 L CB -0.620 41.063 42.059 -0.625 0.000 0.910 8 L HN 0.183 nan 8.230 nan 0.000 0.437 9 A N -0.347 122.401 122.820 -0.119 0.000 1.908 9 A HA -0.153 4.168 4.320 0.000 0.000 0.218 9 A C 2.452 180.026 177.584 -0.018 0.000 1.181 9 A CA 1.934 53.951 52.037 -0.034 0.000 0.627 9 A CB -1.167 17.846 19.000 0.021 0.000 0.818 9 A HN 0.551 nan 8.150 nan 0.000 0.445 10 A N -0.325 122.491 122.820 -0.006 0.000 1.898 10 A HA 0.205 4.525 4.320 0.000 0.000 0.216 10 A C 2.505 180.100 177.584 0.018 0.000 1.181 10 A CA 2.010 54.055 52.037 0.013 0.000 0.620 10 A CB -0.982 18.034 19.000 0.026 0.000 0.819 10 A HN 1.041 nan 8.150 nan 0.000 0.442 11 A N -0.438 122.392 122.820 0.017 0.000 1.877 11 A HA -0.113 4.207 4.320 0.000 0.000 0.216 11 A C 2.252 179.863 177.584 0.045 0.000 1.186 11 A CA 1.795 53.868 52.037 0.059 0.000 0.620 11 A CB -0.548 18.464 19.000 0.020 0.000 0.822 11 A HN 0.520 nan 8.150 nan 0.000 0.443 12 M N -0.829 118.718 119.600 -0.089 0.000 2.229 12 M HA -0.128 4.353 4.480 0.000 0.000 0.264 12 M C 2.229 178.488 176.300 -0.069 0.000 1.063 12 M CA 1.807 57.032 55.300 -0.125 0.000 1.114 12 M CB -0.262 32.236 32.600 -0.171 0.000 1.387 12 M HN 0.492 nan 8.290 nan 0.000 0.420 13 K N 0.714 121.098 120.400 -0.027 0.000 2.057 13 K HA -0.178 4.142 4.320 0.000 0.000 0.206 13 K C 2.111 178.696 176.600 -0.024 0.000 1.050 13 K CA 1.289 57.568 56.287 -0.014 0.000 0.935 13 K CB -0.031 32.474 32.500 0.008 0.000 0.715 13 K HN 0.171 nan 8.250 nan 0.000 0.439 14 R N -0.350 120.139 120.500 -0.018 0.000 2.115 14 R HA -0.097 4.244 4.340 0.000 0.000 0.230 14 R C 1.416 177.616 176.300 -0.166 0.000 1.111 14 R CA 1.261 57.317 56.100 -0.074 0.000 0.976 14 R CB -0.060 30.203 30.300 -0.061 0.000 0.870 14 R HN 0.370 nan 8.270 nan 0.000 0.445 15 H N -1.027 117.970 119.070 -0.120 0.000 2.536 15 H HA 0.113 4.669 4.556 0.000 0.000 0.276 15 H C 0.632 175.839 175.328 -0.202 0.000 1.019 15 H CA 0.768 56.720 56.048 -0.160 0.000 1.159 15 H CB 0.657 30.298 29.762 -0.201 0.000 1.373 15 H HN 0.577 nan 8.280 nan 0.000 0.584 16 G N 1.236 109.982 108.800 -0.091 0.000 2.147 16 G HA2 -0.261 3.699 3.960 0.000 0.000 0.244 16 G HA3 -0.261 3.699 3.960 0.000 0.000 0.244 16 G C 0.929 175.746 174.900 -0.137 0.000 1.005 16 G CA 0.263 45.310 45.100 -0.088 0.000 0.713 16 G HN 0.437 nan 8.290 nan 0.000 0.515 17 L N -0.047 121.034 121.223 -0.236 0.000 2.592 17 L HA 0.200 4.540 4.340 0.000 0.000 0.227 17 L C 1.106 177.944 176.870 -0.053 0.000 1.127 17 L CA 0.039 54.632 54.840 -0.413 0.000 0.884 17 L CB 0.197 41.719 42.059 -0.895 0.000 1.065 17 L HN 0.184 nan 8.230 nan 0.000 0.457 18 D N 2.215 122.634 120.400 0.033 0.000 2.398 18 D HA -0.029 4.611 4.640 0.000 0.000 0.250 18 D C -0.207 176.187 176.300 0.155 0.000 1.287 18 D CA 0.274 54.345 54.000 0.119 0.000 0.992 18 D CB -0.200 40.644 40.800 0.073 0.000 1.071 18 D HN 0.058 nan 8.370 nan 0.000 0.514 19 N N 3.164 122.011 118.700 0.244 0.000 2.681 19 N HA -0.274 4.466 4.740 0.000 0.000 0.265 19 N C -1.522 174.131 175.510 0.239 0.000 1.157 19 N CA 0.216 53.400 53.050 0.224 0.000 0.674 19 N CB -1.532 37.031 38.487 0.126 0.000 0.887 19 N HN 0.493 nan 8.380 nan 0.000 0.557 20 Y N 1.934 122.371 120.300 0.227 0.000 2.328 20 Y HA 0.371 4.922 4.550 0.000 0.000 0.336 20 Y C 0.764 176.823 175.900 0.266 0.000 0.960 20 Y CA -0.599 57.600 58.100 0.165 0.000 1.134 20 Y CB 0.807 39.294 38.460 0.044 0.000 1.166 20 Y HN 0.215 nan 8.280 nan 0.000 0.464 21 R N 4.490 124.736 120.500 -0.423 0.000 3.301 21 R HA -0.212 4.128 4.340 0.000 0.000 0.249 21 R C 0.962 177.246 176.300 -0.026 0.000 0.964 21 R CA 1.061 57.016 56.100 -0.240 0.000 0.653 21 R CB -2.095 28.045 30.300 -0.266 0.000 1.043 21 R HN 1.489 nan 8.270 nan 0.000 0.454 22 G N -1.787 106.986 108.800 -0.044 0.000 2.179 22 G HA2 -0.371 3.589 3.960 0.000 0.000 0.260 22 G HA3 -0.371 3.589 3.960 0.000 0.000 0.260 22 G C -0.326 174.443 174.900 -0.219 0.000 0.977 22 G CA 0.451 45.464 45.100 -0.144 0.000 0.641 22 G HN 0.403 nan 8.290 nan 0.000 0.533 23 Y N 2.140 122.529 120.300 0.149 0.000 2.334 23 Y HA 0.550 5.101 4.550 0.000 0.000 0.336 23 Y C 1.071 177.117 175.900 0.244 0.000 0.960 23 Y CA -0.435 57.742 58.100 0.130 0.000 1.164 23 Y CB 1.446 39.911 38.460 0.009 0.000 1.155 23 Y HN 0.370 nan 8.280 nan 0.000 0.478 24 S N 2.431 118.297 115.700 0.276 0.000 2.573 24 S HA 0.002 4.472 4.470 0.000 0.000 0.277 24 S C 1.184 175.985 174.600 0.335 0.000 1.346 24 S CA -0.734 57.620 58.200 0.258 0.000 1.034 24 S CB 0.827 64.132 63.200 0.175 0.000 0.879 24 S HN 0.772 nan 8.310 nan 0.000 0.528 25 L N 2.932 124.351 121.223 0.327 0.000 2.081 25 L HA 0.018 4.358 4.340 0.000 0.000 0.212 25 L C 2.398 179.448 176.870 0.301 0.000 1.080 25 L CA 2.474 57.528 54.840 0.357 0.000 0.754 25 L CB -1.491 40.694 42.059 0.210 0.000 0.893 25 L HN 1.001 nan 8.230 nan 0.000 0.433 26 G N -0.932 108.012 108.800 0.240 0.000 2.450 26 G HA2 -0.319 3.641 3.960 0.000 0.000 0.220 26 G HA3 -0.319 3.641 3.960 0.000 0.000 0.220 26 G C 1.499 176.513 174.900 0.190 0.000 1.130 26 G CA 0.833 46.086 45.100 0.255 0.000 0.760 26 G HN 0.484 nan 8.290 nan 0.000 0.557 27 N N 0.255 119.019 118.700 0.107 0.000 2.120 27 N HA -0.113 4.627 4.740 0.000 0.000 0.188 27 N C 1.973 177.316 175.510 -0.279 0.000 1.024 27 N CA 1.251 54.289 53.050 -0.021 0.000 0.852 27 N CB -0.296 38.079 38.487 -0.187 0.000 1.003 27 N HN 0.614 nan 8.380 nan 0.000 0.424 28 W N 0.948 122.193 121.300 -0.091 0.000 2.418 28 W HA 0.000 4.661 4.660 0.000 0.000 0.292 28 W C 2.327 178.729 176.519 -0.195 0.000 1.213 28 W CA -0.029 57.168 57.345 -0.246 0.000 1.283 28 W CB -0.715 28.605 29.460 -0.234 0.000 1.119 28 W HN -0.196 nan 8.180 nan 0.000 0.542 29 V N -0.417 119.563 119.914 0.110 0.000 2.379 29 V HA -0.307 3.814 4.120 0.000 0.000 0.245 29 V C 2.175 178.200 176.094 -0.115 0.000 1.044 29 V CA 1.715 64.066 62.300 0.084 0.000 1.036 29 V CB -1.100 30.835 31.823 0.187 0.000 0.664 29 V HN 0.415 nan 8.190 nan 0.000 0.453 30 c N 0.399 118.806 118.600 -0.321 0.000 2.429 30 c HA -0.103 4.467 4.570 0.000 0.000 0.277 30 c C 3.083 176.966 174.090 -0.345 0.000 1.262 30 c CA 0.862 56.724 56.329 -0.778 0.000 1.733 30 c CB -1.196 40.995 42.510 -0.532 0.000 2.010 30 c HN 0.583 nan 8.230 nan 0.000 0.483 31 A N 0.494 123.228 122.820 -0.144 0.000 1.883 31 A HA 0.049 4.370 4.320 0.000 0.000 0.217 31 A C 2.505 179.970 177.584 -0.199 0.000 1.186 31 A CA 2.406 54.368 52.037 -0.125 0.000 0.624 31 A CB -1.302 17.443 19.000 -0.424 0.000 0.822 31 A HN 0.860 nan 8.150 nan 0.000 0.444 32 A N -0.155 122.545 122.820 -0.200 0.000 1.933 32 A HA -0.179 4.142 4.320 0.000 0.000 0.218 32 A C 2.058 179.432 177.584 -0.350 0.000 1.175 32 A CA 2.495 54.449 52.037 -0.137 0.000 0.628 32 A CB -0.438 18.594 19.000 0.054 0.000 0.814 32 A HN 0.507 nan 8.150 nan 0.000 0.444 33 K N -0.491 119.493 120.400 -0.694 0.000 2.009 33 K HA -0.120 4.200 4.320 0.000 0.000 0.210 33 K C 1.249 177.236 176.600 -1.022 0.000 1.049 33 K CA 2.011 57.450 56.287 -1.415 0.000 0.929 33 K CB -0.653 30.791 32.500 -1.760 0.000 0.714 33 K HN 0.381 nan 8.250 nan 0.000 0.440 34 F N 0.851 120.553 119.950 -0.414 0.000 2.664 34 F HA 0.159 4.686 4.527 0.000 0.000 0.296 34 F C 2.056 177.775 175.800 -0.136 0.000 1.125 34 F CA 0.425 58.283 58.000 -0.236 0.000 1.444 34 F CB 0.103 38.988 39.000 -0.192 0.000 1.114 34 F HN 0.066 nan 8.300 nan 0.000 0.576 35 E N -0.276 119.920 120.200 -0.007 0.000 2.060 35 E HA -0.039 4.311 4.350 0.000 0.000 0.189 35 E C 1.938 178.539 176.600 0.002 0.000 0.974 35 E CA 1.563 57.990 56.400 0.046 0.000 0.808 35 E CB -0.241 29.502 29.700 0.072 0.000 0.768 35 E HN 0.370 nan 8.360 nan 0.000 0.453 36 S N -0.632 115.028 115.700 -0.068 0.000 2.787 36 S HA 0.102 4.572 4.470 0.000 0.000 0.255 36 S C 0.421 174.960 174.600 -0.102 0.000 1.051 36 S CA 0.173 58.346 58.200 -0.045 0.000 1.124 36 S CB 0.200 63.409 63.200 0.014 0.000 1.104 36 S HN 0.083 nan 8.310 nan 0.000 0.623 37 N N 1.214 119.747 118.700 -0.278 0.000 2.735 37 N HA -0.224 4.517 4.740 0.000 0.000 0.248 37 N C -0.459 174.920 175.510 -0.218 0.000 1.083 37 N CA 0.862 53.668 53.050 -0.407 0.000 0.703 37 N CB -2.428 35.937 38.487 -0.202 0.000 1.005 37 N HN 0.555 nan 8.380 nan 0.000 0.550 38 F N -3.832 116.090 119.950 -0.047 0.000 3.034 38 F HA -0.273 4.254 4.527 0.000 0.000 0.286 38 F C 0.786 176.650 175.800 0.107 0.000 0.804 38 F CA 0.770 58.785 58.000 0.026 0.000 1.161 38 F CB -2.146 36.895 39.000 0.069 0.000 1.317 38 F HN 0.464 nan 8.300 nan 0.000 0.453 39 N N 0.894 119.717 118.700 0.205 0.000 2.439 39 N HA 0.287 5.027 4.740 0.000 0.000 0.249 39 N C 1.160 176.761 175.510 0.152 0.000 1.003 39 N CA 0.560 53.706 53.050 0.161 0.000 0.942 39 N CB 1.137 39.677 38.487 0.090 0.000 1.115 39 N HN 0.210 nan 8.380 nan 0.000 0.505 40 T N 0.591 115.256 114.554 0.185 0.000 2.962 40 T HA -0.099 4.251 4.350 0.000 0.000 0.270 40 T C 0.834 175.605 174.700 0.118 0.000 1.088 40 T CA 1.061 63.258 62.100 0.162 0.000 1.127 40 T CB 0.014 68.996 68.868 0.191 0.000 0.883 40 T HN 0.411 nan 8.240 nan 0.000 0.493 41 Q N 0.809 120.667 119.800 0.097 0.000 2.319 41 Q HA 0.496 4.836 4.340 0.000 0.000 0.202 41 Q C 0.819 176.862 176.000 0.071 0.000 0.896 41 Q CA 0.080 55.934 55.803 0.084 0.000 0.942 41 Q CB 0.083 28.860 28.738 0.063 0.000 1.083 41 Q HN 0.729 nan 8.270 nan 0.000 0.510 42 A N 1.993 124.852 122.820 0.065 0.000 2.520 42 A HA 0.336 4.656 4.320 0.000 0.000 0.245 42 A C 0.466 178.055 177.584 0.008 0.000 1.072 42 A CA 0.350 52.408 52.037 0.036 0.000 0.761 42 A CB 0.003 19.024 19.000 0.036 0.000 1.004 42 A HN 0.247 nan 8.150 nan 0.000 0.499 43 T N -0.126 114.403 114.554 -0.042 0.000 2.903 43 T HA 0.644 4.994 4.350 0.000 0.000 0.299 43 T C -0.879 173.745 174.700 -0.127 0.000 1.093 43 T CA -0.893 61.114 62.100 -0.154 0.000 1.002 43 T CB 1.623 70.367 68.868 -0.206 0.000 1.127 43 T HN 0.661 nan 8.240 nan 0.000 0.488 44 N N 0.477 119.074 118.700 -0.171 0.000 2.549 44 N HA 0.290 5.031 4.740 0.000 0.000 0.290 44 N C -0.952 174.496 175.510 -0.103 0.000 1.122 44 N CA -0.608 52.385 53.050 -0.094 0.000 0.885 44 N CB 1.895 40.358 38.487 -0.040 0.000 1.455 44 N HN 0.765 nan 8.380 nan 0.000 0.521 45 R N 3.021 123.476 120.500 -0.075 0.000 2.389 45 R HA 0.291 4.631 4.340 0.000 0.000 0.295 45 R C -0.677 175.611 176.300 -0.019 0.000 1.075 45 R CA -0.213 55.857 56.100 -0.051 0.000 1.005 45 R CB 0.241 30.521 30.300 -0.033 0.000 0.987 45 R HN 0.585 nan 8.270 nan 0.000 0.452 46 N N 1.377 120.075 118.700 -0.004 0.000 2.477 46 N HA 0.067 4.807 4.740 0.000 0.000 0.284 46 N C 0.861 176.379 175.510 0.014 0.000 1.182 46 N CA -0.114 52.945 53.050 0.014 0.000 0.949 46 N CB 1.692 40.199 38.487 0.034 0.000 1.204 46 N HN 0.671 nan 8.380 nan 0.000 0.526 47 T N -2.439 112.125 114.554 0.018 0.000 2.833 47 T HA -0.196 4.154 4.350 0.000 0.000 0.269 47 T C 0.881 175.588 174.700 0.012 0.000 1.054 47 T CA 1.280 63.388 62.100 0.014 0.000 1.135 47 T CB -0.307 68.570 68.868 0.016 0.000 0.869 47 T HN 0.615 nan 8.240 nan 0.000 0.466 48 D N 1.240 121.650 120.400 0.017 0.000 2.352 48 D HA 0.215 4.855 4.640 0.000 0.000 0.232 48 D C 1.617 177.916 176.300 -0.002 0.000 1.055 48 D CA 0.564 54.569 54.000 0.008 0.000 0.891 48 D CB -0.845 39.964 40.800 0.015 0.000 0.897 48 D HN 0.654 nan 8.370 nan 0.000 0.529 49 G N -0.057 108.746 108.800 0.005 0.000 2.199 49 G HA2 -0.295 3.665 3.960 0.000 0.000 0.254 49 G HA3 -0.295 3.665 3.960 0.000 0.000 0.254 49 G C 0.463 175.372 174.900 0.015 0.000 0.982 49 G CA 0.484 45.587 45.100 0.004 0.000 0.632 49 G HN 0.831 nan 8.290 nan 0.000 0.529 50 S N -0.656 115.058 115.700 0.022 0.000 2.681 50 S HA 0.814 5.284 4.470 0.000 0.000 0.270 50 S C -0.066 174.564 174.600 0.051 0.000 1.209 50 S CA 0.575 58.806 58.200 0.052 0.000 0.988 50 S CB 2.235 65.471 63.200 0.060 0.000 1.006 50 S HN 0.716 nan 8.310 nan 0.000 0.558 51 T N 1.100 115.704 114.554 0.083 0.000 2.912 51 T HA 0.472 4.822 4.350 0.000 0.000 0.299 51 T C -1.777 172.881 174.700 -0.070 0.000 1.052 51 T CA -0.675 61.377 62.100 -0.079 0.000 0.996 51 T CB 1.522 70.227 68.868 -0.271 0.000 1.070 51 T HN 0.617 nan 8.240 nan 0.000 0.465 52 D N 1.452 121.763 120.400 -0.150 0.000 2.198 52 D HA 0.436 5.076 4.640 0.000 0.000 0.245 52 D C -0.937 175.264 176.300 -0.165 0.000 1.079 52 D CA 0.036 54.036 54.000 0.000 0.000 0.854 52 D CB 0.880 41.711 40.800 0.053 0.000 1.148 52 D HN 0.382 nan 8.370 nan 0.000 0.456 53 Y N 0.518 120.883 120.300 0.109 0.000 2.393 53 Y HA 0.514 5.064 4.550 0.000 0.000 0.341 53 Y C 1.204 177.159 175.900 0.091 0.000 0.988 53 Y CA -0.383 57.772 58.100 0.091 0.000 1.078 53 Y CB 1.974 40.485 38.460 0.084 0.000 1.203 53 Y HN 0.625 nan 8.280 nan 0.000 0.453 54 G N 1.865 110.795 108.800 0.217 0.000 2.698 54 G HA2 -0.327 3.634 3.960 0.000 0.000 0.233 54 G HA3 -0.327 3.634 3.960 0.000 0.000 0.233 54 G C 0.581 175.549 174.900 0.113 0.000 1.352 54 G CA 0.010 45.203 45.100 0.155 0.000 0.879 54 G HN 0.794 nan 8.290 nan 0.000 0.567 55 I N -0.190 120.433 120.570 0.088 0.000 2.315 55 I HA -0.045 4.125 4.170 0.000 0.000 0.251 55 I C 2.045 178.178 176.117 0.025 0.000 1.125 55 I CA 2.071 63.404 61.300 0.054 0.000 1.392 55 I CB -0.149 37.852 38.000 0.002 0.000 1.065 55 I HN 0.411 nan 8.210 nan 0.000 0.424 56 L N 0.462 121.719 121.223 0.057 0.000 2.910 56 L HA 0.232 4.572 4.340 0.000 0.000 0.252 56 L C 0.057 177.111 176.870 0.307 0.000 1.195 56 L CA -0.210 54.682 54.840 0.086 0.000 1.003 56 L CB -0.013 42.065 42.059 0.033 0.000 1.328 56 L HN 0.139 nan 8.230 nan 0.000 0.540 57 Q N 1.268 121.200 119.800 0.219 0.000 2.431 57 Q HA -0.188 4.153 4.340 0.000 0.000 0.344 57 Q C -0.151 176.011 176.000 0.270 0.000 1.384 57 Q CA 1.029 56.966 55.803 0.223 0.000 0.984 57 Q CB -1.548 27.307 28.738 0.195 0.000 1.204 57 Q HN 0.515 nan 8.270 nan 0.000 0.392 58 I N 1.158 121.898 120.570 0.283 0.000 2.471 58 I HA 0.013 4.183 4.170 0.000 0.000 0.286 58 I C 1.107 177.441 176.117 0.362 0.000 1.079 58 I CA -0.209 61.249 61.300 0.263 0.000 1.398 58 I CB 0.520 38.650 38.000 0.217 0.000 1.403 58 I HN 0.166 nan 8.210 nan 0.000 0.530 59 N N 3.405 122.354 118.700 0.415 0.000 2.513 59 N HA 0.001 4.741 4.740 0.000 0.000 0.268 59 N C 0.996 176.739 175.510 0.387 0.000 1.180 59 N CA 0.017 53.315 53.050 0.413 0.000 0.948 59 N CB 0.913 39.655 38.487 0.425 0.000 1.083 59 N HN 0.587 nan 8.380 nan 0.000 0.455 60 S N 2.615 118.502 115.700 0.311 0.000 2.603 60 S HA 0.005 4.475 4.470 0.000 0.000 0.220 60 S C 1.597 176.223 174.600 0.043 0.000 0.967 60 S CA 0.080 58.401 58.200 0.201 0.000 0.920 60 S CB -0.052 63.316 63.200 0.279 0.000 0.773 60 S HN 0.708 nan 8.310 nan 0.000 0.529 61 R N -0.567 119.928 120.500 -0.009 0.000 2.156 61 R HA 0.178 4.518 4.340 0.000 0.000 0.207 61 R C 1.111 177.091 176.300 -0.534 0.000 1.040 61 R CA 0.797 56.730 56.100 -0.278 0.000 1.013 61 R CB -0.003 30.092 30.300 -0.343 0.000 0.931 61 R HN 0.544 nan 8.270 nan 0.000 0.465 62 W N -1.735 119.391 121.300 -0.289 0.000 2.952 62 W HA 0.245 4.905 4.660 0.000 0.000 0.251 62 W C 1.231 177.263 176.519 -0.811 0.000 1.144 62 W CA -0.452 56.486 57.345 -0.679 0.000 1.551 62 W CB -0.211 28.593 29.460 -1.092 0.000 0.978 62 W HN 0.008 nan 8.180 nan 0.000 0.648 63 W N -0.188 121.233 121.300 0.200 0.000 2.699 63 W HA 0.213 4.873 4.660 0.000 0.000 0.267 63 W C 0.887 177.438 176.519 0.053 0.000 1.182 63 W CA 0.286 57.697 57.345 0.109 0.000 1.453 63 W CB -0.598 28.913 29.460 0.086 0.000 1.054 63 W HN -0.324 nan 8.180 nan 0.000 0.595 64 c N -0.075 118.659 118.600 0.224 0.000 2.848 64 c HA 0.695 5.265 4.570 0.000 0.000 0.317 64 c C -0.450 173.644 174.090 0.006 0.000 1.260 64 c CA -1.292 55.089 56.329 0.087 0.000 1.656 64 c CB 0.954 43.484 42.510 0.033 0.000 2.174 64 c HN 0.219 nan 8.230 nan 0.000 0.479 65 N N 0.852 119.528 118.700 -0.040 0.000 2.444 65 N HA 0.417 5.158 4.740 0.000 0.000 0.262 65 N C 0.025 175.480 175.510 -0.092 0.000 0.974 65 N CA -0.139 52.879 53.050 -0.054 0.000 0.933 65 N CB 0.985 39.447 38.487 -0.042 0.000 1.137 65 N HN 0.845 nan 8.380 nan 0.000 0.498 66 D N 2.257 122.616 120.400 -0.070 0.000 2.431 66 D HA 0.183 4.823 4.640 0.000 0.000 0.213 66 D C 1.055 177.348 176.300 -0.011 0.000 1.130 66 D CA 0.093 54.052 54.000 -0.068 0.000 0.834 66 D CB -0.423 40.374 40.800 -0.005 0.000 0.985 66 D HN 0.679 nan 8.370 nan 0.000 0.504 67 G N 1.260 110.049 108.800 -0.017 0.000 2.187 67 G HA2 -0.379 3.581 3.960 0.000 0.000 0.261 67 G HA3 -0.379 3.581 3.960 0.000 0.000 0.261 67 G C 0.863 175.763 174.900 0.000 0.000 1.000 67 G CA 0.479 45.572 45.100 -0.012 0.000 0.718 67 G HN 0.491 nan 8.290 nan 0.000 0.519 68 R N -0.819 119.689 120.500 0.014 0.000 2.549 68 R HA 0.186 4.526 4.340 0.000 0.000 0.399 68 R C -0.325 175.982 176.300 0.013 0.000 0.964 68 R CA 0.132 56.243 56.100 0.018 0.000 1.173 68 R CB 0.875 31.199 30.300 0.039 0.000 1.535 68 R HN 0.252 nan 8.270 nan 0.000 0.551 69 T N 2.834 117.388 114.554 -0.000 0.000 2.770 69 T HA 0.343 4.693 4.350 0.000 0.000 0.283 69 T C -2.577 172.088 174.700 -0.059 0.000 0.988 69 T CA -1.613 60.476 62.100 -0.019 0.000 0.957 69 T CB 2.183 71.046 68.868 -0.009 0.000 0.930 69 T HN -0.169 nan 8.240 nan 0.000 0.443 70 P HA 0.326 nan 4.420 nan 0.000 0.271 70 P C 1.006 178.223 177.300 -0.138 0.000 1.216 70 P CA 0.496 63.545 63.100 -0.084 0.000 0.771 70 P CB 0.427 32.087 31.700 -0.066 0.000 0.864 71 G N 1.813 110.522 108.800 -0.152 0.000 2.153 71 G HA2 -0.273 3.687 3.960 0.000 0.000 0.252 71 G HA3 -0.273 3.687 3.960 0.000 0.000 0.252 71 G C 0.500 175.221 174.900 -0.299 0.000 0.994 71 G CA 0.221 45.188 45.100 -0.221 0.000 0.698 71 G HN 0.756 nan 8.290 nan 0.000 0.521 72 S N -0.747 114.817 115.700 -0.227 0.000 2.552 72 S HA 0.394 4.864 4.470 0.000 0.000 0.289 72 S C 1.637 176.096 174.600 -0.234 0.000 1.304 72 S CA 0.768 58.830 58.200 -0.230 0.000 1.063 72 S CB 0.469 63.590 63.200 -0.133 0.000 0.848 72 S HN 0.508 nan 8.310 nan 0.000 0.499 73 R N 2.669 123.009 120.500 -0.267 0.000 2.394 73 R HA 0.245 4.585 4.340 0.000 0.000 0.220 73 R C 0.409 176.635 176.300 -0.124 0.000 0.887 73 R CA 0.220 56.195 56.100 -0.208 0.000 1.034 73 R CB -0.246 29.895 30.300 -0.265 0.000 1.179 73 R HN 0.931 nan 8.270 nan 0.000 0.561 74 N N 1.627 120.264 118.700 -0.104 0.000 2.705 74 N HA -0.190 4.550 4.740 0.000 0.000 0.255 74 N C 0.494 176.014 175.510 0.015 0.000 1.008 74 N CA -0.349 52.687 53.050 -0.024 0.000 0.742 74 N CB -0.484 37.991 38.487 -0.020 0.000 0.906 74 N HN 0.246 nan 8.380 nan 0.000 0.541 75 L N -0.928 120.295 121.223 0.000 0.000 2.187 75 L HA -0.210 4.130 4.340 0.000 0.000 0.213 75 L C 2.134 179.141 176.870 0.229 0.000 1.100 75 L CA 1.210 56.096 54.840 0.076 0.000 0.765 75 L CB -0.174 41.838 42.059 -0.077 0.000 0.904 75 L HN 0.585 nan 8.230 nan 0.000 0.437 76 c N -0.089 118.685 118.600 0.289 0.000 2.626 76 c HA 0.110 4.680 4.570 0.000 0.000 0.266 76 c C 0.929 175.093 174.090 0.124 0.000 1.317 76 c CA -0.626 55.842 56.329 0.232 0.000 1.716 76 c CB -1.389 41.270 42.510 0.250 0.000 1.819 76 c HN 0.606 nan 8.230 nan 0.000 0.578 77 N N 0.671 119.426 118.700 0.092 0.000 2.714 77 N HA -0.206 4.534 4.740 0.000 0.000 0.253 77 N C -0.799 174.734 175.510 0.038 0.000 1.024 77 N CA 0.989 54.069 53.050 0.051 0.000 0.726 77 N CB -0.979 37.535 38.487 0.046 0.000 0.908 77 N HN 0.563 nan 8.380 nan 0.000 0.542 78 I N -0.452 120.139 120.570 0.035 0.000 2.775 78 I HA 0.409 4.579 4.170 0.000 0.000 0.295 78 I C -2.419 173.691 176.117 -0.012 0.000 1.287 78 I CA -1.919 59.389 61.300 0.015 0.000 1.029 78 I CB 2.520 40.535 38.000 0.025 0.000 1.282 78 I HN -0.169 nan 8.210 nan 0.000 0.426 79 P HA 0.152 nan 4.420 nan 0.000 0.275 79 P C 0.552 177.772 177.300 -0.132 0.000 1.227 79 P CA -0.043 63.012 63.100 -0.075 0.000 0.781 79 P CB 0.982 32.646 31.700 -0.060 0.000 0.906 80 c N 1.805 120.251 118.600 -0.257 0.000 2.410 80 c HA -0.133 4.437 4.570 0.000 0.000 0.281 80 c C 2.980 176.836 174.090 -0.391 0.000 1.318 80 c CA 1.766 57.797 56.329 -0.497 0.000 1.776 80 c CB -1.904 39.871 42.510 -1.225 0.000 1.942 80 c HN 0.719 nan 8.230 nan 0.000 0.508 81 S N 1.954 117.507 115.700 -0.244 0.000 2.400 81 S HA -0.133 4.337 4.470 0.000 0.000 0.232 81 S C 1.892 176.467 174.600 -0.042 0.000 1.025 81 S CA 1.401 59.542 58.200 -0.099 0.000 0.993 81 S CB -0.498 62.670 63.200 -0.054 0.000 0.808 81 S HN 0.655 nan 8.310 nan 0.000 0.478 82 A N 1.410 124.200 122.820 -0.050 0.000 2.121 82 A HA 0.298 4.618 4.320 0.000 0.000 0.218 82 A C 2.053 179.637 177.584 -0.001 0.000 1.154 82 A CA 0.860 52.887 52.037 -0.017 0.000 0.679 82 A CB -0.623 18.367 19.000 -0.017 0.000 0.795 82 A HN 0.605 nan 8.150 nan 0.000 0.458 83 L N -1.329 119.893 121.223 -0.002 0.000 2.592 83 L HA 0.165 4.506 4.340 0.000 0.000 0.227 83 L C 0.634 177.558 176.870 0.090 0.000 1.127 83 L CA -0.085 54.781 54.840 0.043 0.000 0.884 83 L CB 0.048 42.148 42.059 0.067 0.000 1.065 83 L HN 0.186 nan 8.230 nan 0.000 0.457 84 L N -0.381 120.893 121.223 0.085 0.000 3.094 84 L HA 0.272 4.613 4.340 0.000 0.000 0.254 84 L C 0.549 177.466 176.870 0.078 0.000 1.298 84 L CA 0.265 55.173 54.840 0.113 0.000 1.050 84 L CB 0.242 42.389 42.059 0.146 0.000 1.420 84 L HN -0.001 nan 8.230 nan 0.000 0.548 85 S N -2.160 113.579 115.700 0.064 0.000 2.638 85 S HA 0.378 4.848 4.470 0.000 0.000 0.298 85 S C 1.272 175.915 174.600 0.071 0.000 1.111 85 S CA -0.330 57.902 58.200 0.053 0.000 1.027 85 S CB 1.551 64.773 63.200 0.037 0.000 1.064 85 S HN 0.218 nan 8.310 nan 0.000 0.525 86 S N 1.439 117.174 115.700 0.057 0.000 2.481 86 S HA 0.024 4.495 4.470 0.000 0.000 0.231 86 S C 0.281 174.947 174.600 0.111 0.000 0.996 86 S CA 0.348 58.587 58.200 0.064 0.000 0.942 86 S CB -0.257 62.939 63.200 -0.007 0.000 0.768 86 S HN 0.781 nan 8.310 nan 0.000 0.520 87 D N 1.832 122.279 120.400 0.078 0.000 2.316 87 D HA 0.112 4.752 4.640 0.000 0.000 0.245 87 D C 1.008 177.322 176.300 0.024 0.000 1.171 87 D CA -0.478 53.566 54.000 0.074 0.000 0.856 87 D CB 0.528 41.361 40.800 0.055 0.000 1.090 87 D HN 0.324 nan 8.370 nan 0.000 0.476 88 I N 0.997 121.534 120.570 -0.056 0.000 3.564 88 I HA -0.030 4.140 4.170 0.000 0.000 0.294 88 I C 1.177 177.102 176.117 -0.320 0.000 1.289 88 I CA -0.154 61.015 61.300 -0.217 0.000 1.325 88 I CB -0.242 37.528 38.000 -0.384 0.000 1.039 88 I HN 0.101 nan 8.210 nan 0.000 0.474 89 T N 2.186 116.623 114.554 -0.194 0.000 2.597 89 T HA -0.282 4.068 4.350 0.000 0.000 0.267 89 T C 2.136 176.798 174.700 -0.063 0.000 1.053 89 T CA 2.439 64.513 62.100 -0.045 0.000 1.165 89 T CB -0.372 68.558 68.868 0.103 0.000 0.863 89 T HN 0.661 nan 8.240 nan 0.000 0.427 90 A N 0.944 123.738 122.820 -0.042 0.000 1.933 90 A HA -0.084 4.236 4.320 0.000 0.000 0.218 90 A C 2.636 180.190 177.584 -0.051 0.000 1.175 90 A CA 2.005 54.023 52.037 -0.032 0.000 0.628 90 A CB -0.843 18.150 19.000 -0.011 0.000 0.814 90 A HN 0.442 nan 8.150 nan 0.000 0.444 91 S N -0.574 115.083 115.700 -0.071 0.000 2.382 91 S HA -0.112 4.359 4.470 0.000 0.000 0.228 91 S C 1.892 176.411 174.600 -0.134 0.000 1.027 91 S CA 1.394 59.553 58.200 -0.069 0.000 0.991 91 S CB -0.351 62.809 63.200 -0.067 0.000 0.823 91 S HN 0.356 nan 8.310 nan 0.000 0.469 92 V N 2.808 122.591 119.914 -0.219 0.000 2.358 92 V HA -0.148 3.972 4.120 0.000 0.000 0.246 92 V C 2.099 178.030 176.094 -0.272 0.000 1.047 92 V CA 1.483 63.596 62.300 -0.312 0.000 1.035 92 V CB -0.813 30.801 31.823 -0.348 0.000 0.658 92 V HN 0.401 nan 8.190 nan 0.000 0.452 93 N N -0.312 118.287 118.700 -0.168 0.000 2.069 93 N HA -0.206 4.534 4.740 0.000 0.000 0.191 93 N C 1.886 177.331 175.510 -0.109 0.000 1.031 93 N CA 1.886 54.859 53.050 -0.130 0.000 0.852 93 N CB -0.976 37.476 38.487 -0.059 0.000 1.018 93 N HN 0.567 nan 8.380 nan 0.000 0.423 94 c N 0.876 119.432 118.600 -0.074 0.000 2.446 94 c HA 0.157 4.727 4.570 0.000 0.000 0.277 94 c C 2.760 176.788 174.090 -0.104 0.000 1.275 94 c CA 0.954 57.255 56.329 -0.046 0.000 1.727 94 c CB -1.267 41.245 42.510 0.003 0.000 2.010 94 c HN 0.470 nan 8.230 nan 0.000 0.486 95 A N 0.363 123.136 122.820 -0.078 0.000 1.940 95 A HA -0.208 4.112 4.320 0.000 0.000 0.219 95 A C 2.219 179.796 177.584 -0.012 0.000 1.176 95 A CA 1.942 54.017 52.037 0.064 0.000 0.631 95 A CB -0.603 18.375 19.000 -0.036 0.000 0.814 95 A HN 0.771 nan 8.150 nan 0.000 0.446 96 K N -0.567 119.687 120.400 -0.244 0.000 2.057 96 K HA -0.153 4.167 4.320 0.000 0.000 0.207 96 K C 2.218 178.856 176.600 0.063 0.000 1.049 96 K CA 1.627 57.740 56.287 -0.290 0.000 0.931 96 K CB -0.138 31.963 32.500 -0.666 0.000 0.714 96 K HN 0.514 nan 8.250 nan 0.000 0.440 97 K N 1.264 121.667 120.400 0.005 0.000 2.057 97 K HA -0.085 4.235 4.320 0.000 0.000 0.206 97 K C 2.011 178.616 176.600 0.009 0.000 1.050 97 K CA 0.980 57.308 56.287 0.068 0.000 0.935 97 K CB -0.005 32.548 32.500 0.089 0.000 0.715 97 K HN 0.034 nan 8.250 nan 0.000 0.439 98 I N 0.379 120.800 120.570 -0.248 0.000 2.163 98 I HA -0.255 3.915 4.170 0.000 0.000 0.243 98 I C 2.189 178.193 176.117 -0.189 0.000 1.085 98 I CA 0.982 61.910 61.300 -0.620 0.000 1.347 98 I CB -0.162 37.165 38.000 -1.121 0.000 1.044 98 I HN 0.048 nan 8.210 nan 0.000 0.408 99 V N -0.206 119.745 119.914 0.061 0.000 3.305 99 V HA -0.115 4.005 4.120 0.000 0.000 0.269 99 V C 1.944 178.169 176.094 0.219 0.000 1.157 99 V CA 1.468 63.885 62.300 0.195 0.000 1.157 99 V CB -0.094 31.990 31.823 0.435 0.000 0.772 99 V HN 0.330 nan 8.190 nan 0.000 0.498 100 S N -0.157 115.661 115.700 0.197 0.000 2.650 100 S HA 0.052 4.522 4.470 0.000 0.000 0.219 100 S C 0.449 175.122 174.600 0.122 0.000 0.960 100 S CA 0.088 58.386 58.200 0.165 0.000 0.925 100 S CB -0.208 63.098 63.200 0.176 0.000 0.775 100 S HN 0.832 nan 8.310 nan 0.000 0.525 101 D N -0.341 120.128 120.400 0.115 0.000 2.277 101 D HA 0.484 5.124 4.640 0.000 0.000 0.250 101 D C 1.461 177.807 176.300 0.078 0.000 1.032 101 D CA -0.211 53.850 54.000 0.101 0.000 0.947 101 D CB 0.905 41.782 40.800 0.127 0.000 1.159 101 D HN -0.014 nan 8.370 nan 0.000 0.460 102 G N 1.521 110.356 108.800 0.059 0.000 2.479 102 G HA2 -0.276 3.684 3.960 0.000 0.000 0.220 102 G HA3 -0.276 3.684 3.960 0.000 0.000 0.220 102 G C 1.168 176.099 174.900 0.052 0.000 1.115 102 G CA 0.340 45.471 45.100 0.051 0.000 0.757 102 G HN 0.550 nan 8.290 nan 0.000 0.560 103 N N 1.160 119.880 118.700 0.034 0.000 2.512 103 N HA 0.023 4.763 4.740 0.000 0.000 0.183 103 N C 1.881 177.409 175.510 0.030 0.000 1.073 103 N CA 0.873 53.934 53.050 0.018 0.000 0.911 103 N CB 0.003 38.472 38.487 -0.031 0.000 0.964 103 N HN 0.424 nan 8.380 nan 0.000 0.447 104 G N 1.831 110.664 108.800 0.056 0.000 2.594 104 G HA2 -0.357 3.603 3.960 0.000 0.000 0.297 104 G HA3 -0.357 3.603 3.960 0.000 0.000 0.297 104 G C 0.754 175.556 174.900 -0.163 0.000 1.273 104 G CA 0.491 45.638 45.100 0.078 0.000 0.974 104 G HN 0.278 nan 8.290 nan 0.000 0.552 105 M N 1.647 120.938 119.600 -0.515 0.000 2.659 105 M HA 0.045 4.525 4.480 0.000 0.000 0.243 105 M C 1.830 177.909 176.300 -0.367 0.000 1.111 105 M CA 0.385 55.224 55.300 -0.770 0.000 1.070 105 M CB -0.330 30.925 32.600 -2.242 0.000 1.525 105 M HN 0.438 nan 8.290 nan 0.000 0.517 106 N N 0.964 119.618 118.700 -0.078 0.000 2.573 106 N HA -0.042 4.698 4.740 0.000 0.000 0.187 106 N C 1.555 177.072 175.510 0.011 0.000 1.107 106 N CA 0.776 53.921 53.050 0.157 0.000 0.918 106 N CB 0.075 38.651 38.487 0.147 0.000 0.966 106 N HN 0.362 nan 8.380 nan 0.000 0.448 107 A N 0.080 122.775 122.820 -0.209 0.000 2.067 107 A HA -0.083 4.237 4.320 0.000 0.000 0.219 107 A C 0.628 177.947 177.584 -0.441 0.000 1.158 107 A CA 0.431 52.208 52.037 -0.434 0.000 0.661 107 A CB -0.136 18.352 19.000 -0.854 0.000 0.801 107 A HN 0.269 nan 8.150 nan 0.000 0.452 108 W N 0.438 121.707 121.300 -0.052 0.000 2.311 108 W HA 0.389 5.049 4.660 0.000 0.000 0.317 108 W C 0.622 177.213 176.519 0.120 0.000 1.065 108 W CA -0.918 56.437 57.345 0.017 0.000 1.364 108 W CB 0.890 30.326 29.460 -0.040 0.000 1.233 108 W HN -0.011 nan 8.180 nan 0.000 0.409 109 V N 3.690 123.738 119.914 0.222 0.000 2.287 109 V HA -0.347 3.773 4.120 0.000 0.000 0.248 109 V C 2.336 178.519 176.094 0.148 0.000 1.053 109 V CA 2.716 65.109 62.300 0.155 0.000 1.027 109 V CB -1.112 30.767 31.823 0.093 0.000 0.646 109 V HN 0.670 nan 8.190 nan 0.000 0.447 110 A N -0.813 122.113 122.820 0.177 0.000 1.902 110 A HA -0.292 4.028 4.320 0.000 0.000 0.217 110 A C 1.968 179.602 177.584 0.083 0.000 1.181 110 A CA 2.040 54.147 52.037 0.117 0.000 0.623 110 A CB -0.956 18.147 19.000 0.171 0.000 0.818 110 A HN 0.761 nan 8.150 nan 0.000 0.443 111 W N 0.469 121.776 121.300 0.011 0.000 2.358 111 W HA -0.168 4.492 4.660 0.000 0.000 0.303 111 W C 2.371 178.850 176.519 -0.067 0.000 1.208 111 W CA 1.976 59.286 57.345 -0.059 0.000 1.274 111 W CB -0.196 29.219 29.460 -0.075 0.000 1.138 111 W HN 0.271 nan 8.180 nan 0.000 0.515 112 R N 0.107 120.654 120.500 0.078 0.000 2.081 112 R HA -0.160 4.180 4.340 0.000 0.000 0.235 112 R C 1.916 178.055 176.300 -0.268 0.000 1.131 112 R CA 2.148 58.158 56.100 -0.149 0.000 0.960 112 R CB -0.623 29.749 30.300 0.121 0.000 0.856 112 R HN 0.369 nan 8.270 nan 0.000 0.436 113 N N -0.857 117.734 118.700 -0.182 0.000 2.376 113 N HA -0.031 4.709 4.740 0.000 0.000 0.177 113 N C 0.989 176.311 175.510 -0.314 0.000 1.024 113 N CA 0.398 53.326 53.050 -0.203 0.000 0.893 113 N CB 0.343 38.752 38.487 -0.130 0.000 0.980 113 N HN 0.062 nan 8.380 nan 0.000 0.439 114 R N -0.833 119.401 120.500 -0.443 0.000 2.469 114 R HA 0.304 4.644 4.340 0.000 0.000 0.250 114 R C 0.803 176.760 176.300 -0.572 0.000 0.909 114 R CA 0.195 55.896 56.100 -0.665 0.000 1.050 114 R CB -0.054 29.427 30.300 -1.364 0.000 1.256 114 R HN 0.250 nan 8.270 nan 0.000 0.550 115 c N 0.573 118.836 118.600 -0.562 0.000 2.426 115 c HA 0.250 4.821 4.570 0.000 0.000 0.436 115 c C 1.178 174.886 174.090 -0.637 0.000 1.380 115 c CA -0.446 55.570 56.329 -0.522 0.000 2.446 115 c CB 0.339 42.507 42.510 -0.570 0.000 2.794 115 c HN 0.248 nan 8.230 nan 0.000 0.559 116 K N 1.236 120.976 120.400 -1.099 0.000 2.453 116 K HA 0.324 4.644 4.320 0.000 0.000 0.280 116 K C 1.096 177.457 176.600 -0.399 0.000 1.045 116 K CA 1.260 57.013 56.287 -0.890 0.000 1.059 116 K CB -0.218 31.627 32.500 -1.092 0.000 0.901 116 K HN 0.676 nan 8.250 nan 0.000 0.475 117 G N 2.399 111.068 108.800 -0.218 0.000 2.195 117 G HA2 -0.284 3.676 3.960 0.000 0.000 0.246 117 G HA3 -0.284 3.676 3.960 0.000 0.000 0.246 117 G C 0.177 175.027 174.900 -0.084 0.000 0.984 117 G CA 0.449 45.475 45.100 -0.123 0.000 0.633 117 G HN 0.827 nan 8.290 nan 0.000 0.525 118 T N -2.029 112.474 114.554 -0.085 0.000 2.923 118 T HA 0.554 4.904 4.350 0.000 0.000 0.281 118 T C -0.111 174.612 174.700 0.039 0.000 0.995 118 T CA 0.279 62.368 62.100 -0.018 0.000 0.985 118 T CB 2.018 70.889 68.868 0.005 0.000 1.114 118 T HN 0.076 nan 8.240 nan 0.000 0.548 119 D N 1.295 121.732 120.400 0.062 0.000 2.545 119 D HA 0.093 4.733 4.640 0.000 0.000 0.227 119 D C 1.670 178.063 176.300 0.155 0.000 1.150 119 D CA -0.371 53.675 54.000 0.077 0.000 1.046 119 D CB -0.479 40.344 40.800 0.038 0.000 1.098 119 D HN 0.516 nan 8.370 nan 0.000 0.502 120 V N 1.385 121.420 119.914 0.201 0.000 2.720 120 V HA -0.253 3.867 4.120 0.000 0.000 0.256 120 V C 2.104 178.394 176.094 0.327 0.000 1.082 120 V CA 1.590 64.094 62.300 0.341 0.000 1.101 120 V CB -0.913 31.064 31.823 0.257 0.000 0.693 120 V HN 0.359 nan 8.190 nan 0.000 0.479 121 Q N 1.656 121.571 119.800 0.192 0.000 2.226 121 Q HA -0.046 4.295 4.340 0.000 0.000 0.204 121 Q C 2.119 178.189 176.000 0.116 0.000 0.975 121 Q CA 2.026 57.918 55.803 0.149 0.000 0.866 121 Q CB -0.772 28.023 28.738 0.094 0.000 0.915 121 Q HN 0.740 nan 8.270 nan 0.000 0.440 122 A N -0.759 122.097 122.820 0.060 0.000 2.076 122 A HA -0.157 4.163 4.320 0.000 0.000 0.220 122 A C 1.451 178.937 177.584 -0.162 0.000 1.160 122 A CA 1.181 53.166 52.037 -0.087 0.000 0.653 122 A CB -1.047 17.841 19.000 -0.187 0.000 0.801 122 A HN 0.671 nan 8.150 nan 0.000 0.455 123 W N -0.060 121.290 121.300 0.084 0.000 2.699 123 W HA 0.111 4.771 4.660 0.000 0.000 0.249 123 W C 1.622 178.187 176.519 0.076 0.000 1.280 123 W CA 0.899 58.303 57.345 0.099 0.000 1.345 123 W CB -0.078 29.461 29.460 0.132 0.000 1.128 123 W HN 0.527 nan 8.180 nan 0.000 0.642 124 I N -2.891 117.801 120.570 0.203 0.000 4.240 124 I HA 0.343 4.514 4.170 0.000 0.000 0.331 124 I C 1.016 177.175 176.117 0.071 0.000 1.381 124 I CA -0.557 60.825 61.300 0.137 0.000 1.136 124 I CB -0.263 37.821 38.000 0.140 0.000 1.137 124 I HN -0.340 nan 8.210 nan 0.000 0.411 125 R N 2.205 122.730 120.500 0.041 0.000 2.543 125 R HA 0.379 4.719 4.340 0.000 0.000 0.277 125 R C 1.079 177.378 176.300 -0.001 0.000 1.074 125 R CA 1.181 57.288 56.100 0.012 0.000 1.076 125 R CB 0.578 30.871 30.300 -0.012 0.000 0.993 125 R HN 0.497 nan 8.270 nan 0.000 0.459 126 G N 2.230 111.031 108.800 0.001 0.000 2.147 126 G HA2 -0.264 3.697 3.960 0.000 0.000 0.244 126 G HA3 -0.264 3.697 3.960 0.000 0.000 0.244 126 G C -0.403 174.500 174.900 0.005 0.000 1.005 126 G CA 0.099 45.197 45.100 -0.002 0.000 0.713 126 G HN 0.621 nan 8.290 nan 0.000 0.515 127 c N 0.533 119.141 118.600 0.014 0.000 2.507 127 c HA 0.742 5.312 4.570 0.000 0.000 0.319 127 c C 0.498 174.598 174.090 0.017 0.000 1.208 127 c CA -1.473 54.866 56.329 0.017 0.000 1.619 127 c CB 1.581 44.107 42.510 0.026 0.000 2.230 127 c HN 0.454 nan 8.230 nan 0.000 0.492 128 R N 2.768 123.276 120.500 0.014 0.000 2.248 128 R HA 0.533 4.874 4.340 0.000 0.000 0.328 128 R C -0.487 175.823 176.300 0.016 0.000 1.067 128 R CA 0.143 56.250 56.100 0.013 0.000 0.924 128 R CB 0.131 30.437 30.300 0.010 0.000 1.013 128 R HN 0.670 nan 8.270 nan 0.000 0.454 129 L N 0.000 121.233 121.223 0.018 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.851 54.840 0.019 0.000 0.813 129 L CB 0.000 42.074 42.059 0.026 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502