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 1lsb_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 0.000 176.654 176.600 0.090 0.000 0.988 1 K CA 0.000 56.294 56.287 0.012 0.000 0.838 1 K CB 0.000 32.451 32.500 -0.082 0.000 1.064 2 V N 6.213 126.161 119.914 0.058 0.000 2.353 2 V HA 0.362 nan 4.120 nan 0.000 0.264 2 V C -0.490 175.679 176.094 0.126 0.000 1.049 2 V CA -0.316 62.072 62.300 0.146 0.000 0.896 2 V CB -0.733 31.160 31.823 0.117 0.000 1.025 2 V HN 0.337 8.531 8.190 0.007 0.000 0.475 3 F N 8.873 128.858 119.950 0.059 0.000 2.459 3 F HA -0.108 nan 4.527 nan 0.000 0.346 3 F C 0.390 176.141 175.800 -0.081 0.000 1.128 3 F CA 0.706 58.682 58.000 -0.040 0.000 1.268 3 F CB 1.022 39.937 39.000 -0.142 0.000 1.161 3 F HN 0.608 9.258 8.300 0.584 0.000 0.583 4 G N 1.488 110.321 108.800 0.055 0.000 2.606 4 G HA2 0.158 nan 3.960 nan 0.000 0.252 4 G HA3 0.158 nan 3.960 nan 0.000 0.252 4 G C -0.626 174.129 174.900 -0.242 0.000 1.206 4 G CA -0.716 44.378 45.100 -0.010 0.000 0.861 4 G HN 0.105 8.678 8.290 0.007 -0.278 0.561 5 R N 1.259 121.617 120.500 -0.236 0.000 2.080 5 R HA -0.300 nan 4.340 nan 0.000 0.236 5 R C 2.273 178.462 176.300 -0.185 0.000 1.137 5 R CA 3.833 59.728 56.100 -0.343 0.000 0.943 5 R CB 0.150 30.517 30.300 0.112 0.000 0.846 5 R HN 0.552 8.815 8.270 -0.011 0.000 0.431 6 c N -1.396 117.172 118.600 -0.053 0.000 2.450 6 c HA -0.051 nan 4.570 nan 0.000 0.279 6 c C 2.290 176.369 174.090 -0.017 0.000 1.335 6 c CA 1.654 57.971 56.329 -0.020 0.000 1.749 6 c CB -1.742 40.771 42.510 0.006 0.000 1.963 6 c HN 0.295 8.514 8.230 -0.019 0.000 0.501 7 E N 1.195 121.394 120.200 -0.002 0.000 2.038 7 E HA -0.321 nan 4.350 nan 0.000 0.195 7 E C 1.957 178.642 176.600 0.142 0.000 1.000 7 E CA 3.133 59.583 56.400 0.083 0.000 0.803 7 E CB -0.330 29.438 29.700 0.114 0.000 0.750 7 E HN -0.036 8.315 8.360 -0.014 0.000 0.448 8 L N -0.937 120.294 121.223 0.013 0.000 2.056 8 L HA -0.301 nan 4.340 nan 0.000 0.207 8 L C 1.516 178.266 176.870 -0.200 0.000 1.078 8 L CA 2.991 57.669 54.840 -0.269 0.000 0.749 8 L CB -0.495 41.219 42.059 -0.575 0.000 0.901 8 L HN 0.007 8.194 8.230 -0.073 0.000 0.433 9 A N -1.356 121.385 122.820 -0.132 0.000 1.908 9 A HA -0.420 nan 4.320 nan 0.000 0.218 9 A C 1.854 179.419 177.584 -0.033 0.000 1.181 9 A CA 3.278 55.280 52.037 -0.058 0.000 0.627 9 A CB -1.104 17.892 19.000 -0.005 0.000 0.818 9 A HN 0.062 8.118 8.150 -0.156 0.000 0.445 10 A N -2.519 120.293 122.820 -0.013 0.000 1.930 10 A HA -0.261 nan 4.320 nan 0.000 0.217 10 A C 1.803 179.387 177.584 -0.000 0.000 1.175 10 A CA 2.801 54.837 52.037 -0.001 0.000 0.627 10 A CB -0.672 18.336 19.000 0.014 0.000 0.815 10 A HN 0.192 8.336 8.150 -0.009 0.000 0.443 11 A N -1.104 121.726 122.820 0.016 0.000 1.897 11 A HA -0.259 nan 4.320 nan 0.000 0.215 11 A C 2.093 179.724 177.584 0.079 0.000 1.181 11 A CA 2.961 55.038 52.037 0.067 0.000 0.620 11 A CB -0.696 18.363 19.000 0.099 0.000 0.821 11 A HN -0.202 7.867 8.150 0.011 0.087 0.443 12 M N -1.504 118.056 119.600 -0.066 0.000 2.117 12 M HA -0.494 nan 4.480 nan 0.000 0.262 12 M C 2.089 178.328 176.300 -0.101 0.000 1.065 12 M CA 4.229 59.449 55.300 -0.133 0.000 1.114 12 M CB -0.051 32.429 32.600 -0.201 0.000 1.361 12 M HN 0.201 8.420 8.290 -0.117 0.000 0.408 13 K N -0.973 119.391 120.400 -0.061 0.000 2.097 13 K HA -0.336 nan 4.320 nan 0.000 0.206 13 K C 2.852 179.420 176.600 -0.053 0.000 1.049 13 K CA 3.223 59.484 56.287 -0.043 0.000 0.933 13 K CB -0.193 32.297 32.500 -0.015 0.000 0.717 13 K HN 0.027 8.247 8.250 -0.050 0.000 0.442 14 R N -1.227 119.232 120.500 -0.068 0.000 2.115 14 R HA -0.206 nan 4.340 nan 0.000 0.226 14 R C 1.762 177.943 176.300 -0.199 0.000 1.100 14 R CA 2.360 58.381 56.100 -0.132 0.000 0.980 14 R CB 0.016 30.212 30.300 -0.174 0.000 0.875 14 R HN -0.154 8.086 8.270 -0.049 0.000 0.445 15 H N -3.401 115.598 119.070 -0.119 0.000 2.566 15 H HA 0.109 nan 4.556 nan 0.000 0.280 15 H C -0.300 174.922 175.328 -0.177 0.000 1.042 15 H CA 0.455 56.415 56.048 -0.147 0.000 1.168 15 H CB -0.322 29.326 29.762 -0.190 0.000 1.340 15 H HN -0.378 7.814 8.280 -0.009 0.082 0.597 16 G N -1.649 107.113 108.800 -0.064 0.000 2.143 16 G HA2 -0.367 nan 3.960 nan 0.000 0.249 16 G HA3 -0.367 nan 3.960 nan 0.000 0.249 16 G C -0.074 174.757 174.900 -0.114 0.000 0.981 16 G CA 0.687 45.753 45.100 -0.056 0.000 0.665 16 G HN -0.418 7.657 8.290 -0.064 0.177 0.528 17 L N -2.392 118.674 121.223 -0.261 0.000 2.341 17 L HA 0.014 nan 4.340 nan 0.000 0.214 17 L C -0.002 176.781 176.870 -0.145 0.000 1.115 17 L CA 0.672 55.231 54.840 -0.468 0.000 0.820 17 L CB 0.306 41.754 42.059 -1.018 0.000 0.944 17 L HN -0.462 7.625 8.230 -0.238 0.000 0.452 18 D N -0.932 119.464 120.400 -0.006 0.000 2.363 18 D HA -0.199 nan 4.640 nan 0.000 0.263 18 D C 0.110 176.510 176.300 0.167 0.000 1.258 18 D CA 1.649 55.726 54.000 0.128 0.000 0.907 18 D CB -0.329 40.523 40.800 0.087 0.000 1.107 18 D HN -0.215 8.128 8.370 -0.046 0.000 0.495 19 N N 1.460 120.308 118.700 0.248 0.000 2.925 19 N HA -0.479 nan 4.740 nan 0.000 0.244 19 N C -0.935 174.714 175.510 0.231 0.000 1.000 19 N CA 1.317 54.486 53.050 0.197 0.000 0.895 19 N CB -1.752 36.795 38.487 0.100 0.000 1.119 19 N HN 0.430 8.948 8.380 0.347 0.071 0.569 20 Y N 3.382 123.804 120.300 0.204 0.000 2.526 20 Y HA -0.249 nan 4.550 nan 0.000 0.330 20 Y C 0.281 176.376 175.900 0.325 0.000 1.156 20 Y CA 2.055 60.266 58.100 0.186 0.000 1.419 20 Y CB 0.542 39.039 38.460 0.062 0.000 1.250 20 Y HN -0.305 8.073 8.280 0.441 0.166 0.540 21 R N 6.219 126.587 120.500 -0.220 0.000 3.610 21 R HA -0.472 nan 4.340 nan 0.000 0.274 21 R C -0.061 176.250 176.300 0.018 0.000 1.123 21 R CA 0.990 57.059 56.100 -0.050 0.000 0.747 21 R CB -2.324 28.088 30.300 0.187 0.000 1.149 21 R HN 0.703 8.517 8.270 -0.760 0.000 0.471 22 G N -6.096 102.691 108.800 -0.021 0.000 2.184 22 G HA2 -0.361 nan 3.960 nan 0.000 0.264 22 G HA3 -0.361 nan 3.960 nan 0.000 0.264 22 G C -0.483 174.308 174.900 -0.181 0.000 0.975 22 G CA 0.180 45.210 45.100 -0.117 0.000 0.642 22 G HN -0.198 8.060 8.290 -0.012 0.024 0.536 23 Y N 2.006 122.371 120.300 0.108 0.000 2.477 23 Y HA 0.017 nan 4.550 nan 0.000 0.349 23 Y C -0.399 175.616 175.900 0.192 0.000 0.977 23 Y CA -2.050 56.084 58.100 0.056 0.000 1.214 23 Y CB -0.457 37.889 38.460 -0.189 0.000 1.124 23 Y HN -0.157 8.160 8.280 0.363 0.181 0.521 24 S N 4.314 120.147 115.700 0.223 0.000 2.558 24 S HA -0.246 nan 4.470 nan 0.000 0.287 24 S C 1.232 176.016 174.600 0.306 0.000 1.321 24 S CA 0.055 58.389 58.200 0.223 0.000 1.048 24 S CB 0.721 64.013 63.200 0.154 0.000 0.844 24 S HN 0.347 8.734 8.310 0.130 0.000 0.512 25 L N 4.589 125.988 121.223 0.293 0.000 2.064 25 L HA -0.410 nan 4.340 nan 0.000 0.216 25 L C 1.321 178.347 176.870 0.261 0.000 1.077 25 L CA 3.089 58.108 54.840 0.298 0.000 0.766 25 L CB -0.371 41.788 42.059 0.167 0.000 0.890 25 L HN 0.378 9.057 8.230 0.224 -0.316 0.435 26 G N -3.082 105.855 108.800 0.227 0.000 2.440 26 G HA2 -0.494 nan 3.960 nan 0.000 0.218 26 G HA3 -0.494 nan 3.960 nan 0.000 0.218 26 G C 0.933 175.957 174.900 0.208 0.000 1.154 26 G CA 2.337 47.595 45.100 0.263 0.000 0.767 26 G HN 0.009 8.599 8.290 0.209 -0.174 0.552 27 N N 2.468 121.261 118.700 0.155 0.000 2.043 27 N HA -0.314 nan 4.740 nan 0.000 0.193 27 N C 2.203 177.588 175.510 -0.208 0.000 1.037 27 N CA 3.583 56.660 53.050 0.045 0.000 0.851 27 N CB -0.229 38.230 38.487 -0.048 0.000 1.027 27 N HN -0.487 8.000 8.380 0.179 0.000 0.422 28 W N -1.126 120.102 121.300 -0.120 0.000 2.363 28 W HA -0.247 nan 4.660 nan 0.000 0.296 28 W C 2.236 178.610 176.519 -0.242 0.000 1.212 28 W CA 3.828 61.009 57.345 -0.274 0.000 1.260 28 W CB -0.179 29.128 29.460 -0.255 0.000 1.131 28 W HN -0.677 7.456 8.180 -0.079 0.000 0.530 29 V N -0.143 119.802 119.914 0.052 0.000 2.358 29 V HA -0.535 nan 4.120 nan 0.000 0.246 29 V C 1.671 177.580 176.094 -0.309 0.000 1.047 29 V CA 4.660 66.951 62.300 -0.014 0.000 1.035 29 V CB -1.015 30.869 31.823 0.102 0.000 0.658 29 V HN 0.194 8.465 8.190 0.134 0.000 0.452 30 c N -0.297 117.944 118.600 -0.598 0.000 2.393 30 c HA -0.495 nan 4.570 nan 0.000 0.276 30 c C 1.568 175.307 174.090 -0.585 0.000 1.215 30 c CA 4.220 59.881 56.329 -1.113 0.000 1.743 30 c CB -2.366 39.785 42.510 -0.598 0.000 2.044 30 c HN 0.093 8.128 8.230 -0.324 0.000 0.464 31 A N -0.609 122.067 122.820 -0.242 0.000 1.865 31 A HA -0.421 nan 4.320 nan 0.000 0.217 31 A C 1.723 179.182 177.584 -0.208 0.000 1.191 31 A CA 3.306 55.249 52.037 -0.157 0.000 0.623 31 A CB -0.826 17.970 19.000 -0.341 0.000 0.826 31 A HN -0.087 7.954 8.150 -0.182 0.000 0.444 32 A N -1.869 120.827 122.820 -0.207 0.000 1.917 32 A HA -0.395 nan 4.320 nan 0.000 0.219 32 A C 2.118 179.544 177.584 -0.262 0.000 1.182 32 A CA 3.076 55.046 52.037 -0.111 0.000 0.633 32 A CB -0.796 18.237 19.000 0.054 0.000 0.819 32 A HN -0.178 7.854 8.150 -0.197 0.000 0.448 33 K N -0.379 119.650 120.400 -0.619 0.000 1.991 33 K HA -0.292 nan 4.320 nan 0.000 0.212 33 K C 2.512 178.683 176.600 -0.715 0.000 1.049 33 K CA 2.624 58.207 56.287 -1.174 0.000 0.932 33 K CB -0.128 31.376 32.500 -1.660 0.000 0.717 33 K HN -0.109 7.835 8.250 -0.509 0.000 0.441 34 F N -4.046 115.703 119.950 -0.335 0.000 2.615 34 F HA -0.045 nan 4.527 nan 0.000 0.297 34 F C 1.830 177.567 175.800 -0.105 0.000 1.124 34 F CA 1.611 59.500 58.000 -0.184 0.000 1.451 34 F CB -0.339 38.577 39.000 -0.141 0.000 1.103 34 F HN -0.412 7.473 8.300 -0.691 0.000 0.569 35 E N -1.893 118.333 120.200 0.043 0.000 2.060 35 E HA -0.061 nan 4.350 nan 0.000 0.189 35 E C 1.288 177.907 176.600 0.033 0.000 0.974 35 E CA 2.156 58.598 56.400 0.069 0.000 0.808 35 E CB 0.778 30.534 29.700 0.092 0.000 0.768 35 E HN 0.131 8.466 8.360 -0.042 0.000 0.453 36 S N -5.021 110.667 115.700 -0.019 0.000 2.733 36 S HA 0.071 nan 4.470 nan 0.000 0.247 36 S C 0.112 174.687 174.600 -0.041 0.000 1.043 36 S CA 0.010 58.208 58.200 -0.004 0.000 1.066 36 S CB 2.673 65.895 63.200 0.037 0.000 1.045 36 S HN -0.322 7.946 8.310 -0.069 0.000 0.586 37 N N 3.071 121.665 118.700 -0.176 0.000 2.721 37 N HA -0.328 nan 4.740 nan 0.000 0.249 37 N C -0.894 174.518 175.510 -0.163 0.000 1.072 37 N CA 1.345 54.212 53.050 -0.305 0.000 0.710 37 N CB -0.848 37.562 38.487 -0.130 0.000 0.993 37 N HN -0.190 7.981 8.380 -0.210 0.083 0.547 38 F N -10.298 109.639 119.950 -0.022 0.000 3.034 38 F HA -0.510 nan 4.527 nan 0.000 0.286 38 F C -1.532 174.331 175.800 0.105 0.000 0.804 38 F CA 0.627 58.640 58.000 0.021 0.000 1.161 38 F CB -3.039 36.002 39.000 0.069 0.000 1.317 38 F HN -0.301 7.893 8.300 -0.135 0.024 0.453 39 N N 0.342 119.170 118.700 0.213 0.000 2.439 39 N HA 0.311 nan 4.740 nan 0.000 0.249 39 N C 1.367 176.970 175.510 0.156 0.000 1.003 39 N CA -0.927 52.230 53.050 0.177 0.000 0.942 39 N CB 1.401 39.953 38.487 0.110 0.000 1.115 39 N HN -0.646 7.641 8.380 0.135 0.173 0.505 40 T N 3.699 118.369 114.554 0.194 0.000 2.929 40 T HA -0.201 nan 4.350 nan 0.000 0.271 40 T C 1.266 176.040 174.700 0.123 0.000 1.085 40 T CA 2.544 64.740 62.100 0.159 0.000 1.125 40 T CB -0.288 68.695 68.868 0.192 0.000 0.874 40 T HN 0.741 9.134 8.240 0.255 0.000 0.494 41 Q N -0.666 119.199 119.800 0.109 0.000 2.403 41 Q HA 0.001 nan 4.340 nan 0.000 0.203 41 Q C -0.313 175.734 176.000 0.079 0.000 0.932 41 Q CA -0.497 55.362 55.803 0.093 0.000 0.945 41 Q CB 0.038 28.822 28.738 0.076 0.000 1.045 41 Q HN -0.463 8.089 8.270 0.113 -0.214 0.511 42 A N 1.496 124.359 122.820 0.072 0.000 2.492 42 A HA -0.002 nan 4.320 nan 0.000 0.254 42 A C -1.675 175.916 177.584 0.010 0.000 1.091 42 A CA 1.211 53.272 52.037 0.041 0.000 0.768 42 A CB 0.785 19.809 19.000 0.040 0.000 1.028 42 A HN -0.626 7.508 8.150 0.085 0.067 0.498 43 T N -1.300 113.232 114.554 -0.037 0.000 2.886 43 T HA 0.474 nan 4.350 nan 0.000 0.292 43 T C -1.008 173.611 174.700 -0.135 0.000 1.012 43 T CA -2.065 59.942 62.100 -0.155 0.000 0.982 43 T CB 1.925 70.676 68.868 -0.194 0.000 1.018 43 T HN -0.054 8.176 8.240 -0.018 0.000 0.451 44 N N 4.091 122.682 118.700 -0.181 0.000 2.500 44 N HA 0.248 nan 4.740 nan 0.000 0.291 44 N C -1.576 173.864 175.510 -0.118 0.000 1.092 44 N CA 0.473 53.458 53.050 -0.108 0.000 0.890 44 N CB 3.961 42.417 38.487 -0.052 0.000 1.466 44 N HN 0.332 8.553 8.380 -0.264 0.000 0.507 45 R N 3.604 124.051 120.500 -0.087 0.000 2.491 45 R HA 0.032 nan 4.340 nan 0.000 0.283 45 R C -0.363 175.916 176.300 -0.035 0.000 1.072 45 R CA 0.044 56.105 56.100 -0.064 0.000 1.048 45 R CB 0.269 30.544 30.300 -0.042 0.000 0.983 45 R HN 0.280 8.506 8.270 -0.072 0.000 0.450 46 N N 5.636 124.322 118.700 -0.024 0.000 2.508 46 N HA 0.204 nan 4.740 nan 0.000 0.285 46 N C 1.592 177.098 175.510 -0.007 0.000 1.144 46 N CA 0.111 53.157 53.050 -0.007 0.000 0.978 46 N CB 1.744 40.234 38.487 0.006 0.000 1.180 46 N HN 0.512 8.769 8.380 -0.029 0.106 0.484 47 T N -2.702 111.851 114.554 -0.002 0.000 2.929 47 T HA -0.243 nan 4.350 nan 0.000 0.271 47 T C 0.302 174.997 174.700 -0.008 0.000 1.085 47 T CA 2.413 64.510 62.100 -0.004 0.000 1.125 47 T CB -0.603 68.265 68.868 -0.000 0.000 0.874 47 T HN 0.510 8.752 8.240 0.003 0.000 0.494 48 D N 0.085 120.479 120.400 -0.010 0.000 2.349 48 D HA -0.047 nan 4.640 nan 0.000 0.224 48 D C 1.232 177.513 176.300 -0.032 0.000 1.029 48 D CA -0.665 53.323 54.000 -0.021 0.000 0.879 48 D CB -1.173 39.612 40.800 -0.025 0.000 0.906 48 D HN -0.382 7.966 8.370 -0.003 0.020 0.528 49 G N -0.045 108.741 108.800 -0.023 0.000 2.199 49 G HA2 -0.410 nan 3.960 nan 0.000 0.254 49 G HA3 -0.410 nan 3.960 nan 0.000 0.254 49 G C -0.324 174.564 174.900 -0.020 0.000 0.982 49 G CA 0.095 45.181 45.100 -0.023 0.000 0.632 49 G HN 0.183 8.275 8.290 -0.017 0.188 0.529 50 S N 1.130 116.816 115.700 -0.024 0.000 2.624 50 S HA 0.507 nan 4.470 nan 0.000 0.263 50 S C -0.847 173.760 174.600 0.010 0.000 1.287 50 S CA -0.281 57.917 58.200 -0.003 0.000 0.990 50 S CB 1.477 64.668 63.200 -0.015 0.000 0.950 50 S HN -0.386 8.122 8.310 -0.032 -0.217 0.561 51 T N 1.267 115.848 114.554 0.045 0.000 2.893 51 T HA 0.470 nan 4.350 nan 0.000 0.291 51 T C -1.860 172.779 174.700 -0.101 0.000 1.028 51 T CA 0.007 62.055 62.100 -0.085 0.000 0.995 51 T CB 2.953 71.716 68.868 -0.175 0.000 1.051 51 T HN 0.375 8.691 8.240 0.127 0.000 0.470 52 D N 3.588 123.862 120.400 -0.210 0.000 2.168 52 D HA 0.679 nan 4.640 nan 0.000 0.246 52 D C -1.156 174.955 176.300 -0.315 0.000 1.050 52 D CA -1.419 52.528 54.000 -0.089 0.000 0.857 52 D CB 2.398 43.206 40.800 0.014 0.000 1.169 52 D HN 0.357 8.606 8.370 -0.202 0.000 0.453 53 Y N 0.585 120.940 120.300 0.092 0.000 2.376 53 Y HA 0.451 nan 4.550 nan 0.000 0.340 53 Y C -0.038 175.910 175.900 0.080 0.000 0.965 53 Y CA -1.076 57.071 58.100 0.078 0.000 1.078 53 Y CB 2.860 41.363 38.460 0.071 0.000 1.193 53 Y HN 0.412 8.817 8.280 0.334 0.075 0.452 54 G N 4.479 113.397 108.800 0.197 0.000 2.681 54 G HA2 -0.450 nan 3.960 nan 0.000 0.220 54 G HA3 -0.450 nan 3.960 nan 0.000 0.220 54 G C 0.181 175.142 174.900 0.100 0.000 1.353 54 G CA 0.029 45.214 45.100 0.141 0.000 0.872 54 G HN 0.465 8.852 8.290 0.161 0.000 0.557 55 I N 1.623 122.234 120.570 0.068 0.000 2.236 55 I HA -0.316 nan 4.170 nan 0.000 0.249 55 I C 0.283 176.414 176.117 0.023 0.000 1.102 55 I CA 2.607 63.924 61.300 0.028 0.000 1.365 55 I CB 0.498 38.462 38.000 -0.061 0.000 1.051 55 I HN 0.463 8.711 8.210 0.063 0.000 0.420 56 L N -3.273 117.985 121.223 0.059 0.000 3.014 56 L HA 0.137 nan 4.340 nan 0.000 0.263 56 L C -1.388 175.668 176.870 0.311 0.000 1.207 56 L CA -1.426 53.482 54.840 0.114 0.000 1.017 56 L CB 0.001 42.095 42.059 0.058 0.000 1.360 56 L HN -0.220 8.030 8.230 0.070 0.022 0.560 57 Q N -3.540 116.390 119.800 0.216 0.000 2.439 57 Q HA -0.482 nan 4.340 nan 0.000 0.325 57 Q C -0.616 175.528 176.000 0.239 0.000 1.372 57 Q CA 1.281 57.208 55.803 0.207 0.000 0.909 57 Q CB -2.775 26.073 28.738 0.184 0.000 1.167 57 Q HN -0.400 7.781 8.270 0.156 0.183 0.418 58 I N -0.772 119.953 120.570 0.259 0.000 2.471 58 I HA -0.138 nan 4.170 nan 0.000 0.286 58 I C -0.660 175.658 176.117 0.335 0.000 1.079 58 I CA 0.517 61.966 61.300 0.248 0.000 1.398 58 I CB 0.776 38.899 38.000 0.205 0.000 1.403 58 I HN -0.394 7.967 8.210 0.252 0.000 0.530 59 N N 6.970 125.889 118.700 0.365 0.000 2.455 59 N HA 0.163 nan 4.740 nan 0.000 0.280 59 N C 0.647 176.361 175.510 0.340 0.000 1.055 59 N CA -0.795 52.464 53.050 0.348 0.000 0.961 59 N CB 1.173 39.849 38.487 0.315 0.000 1.121 59 N HN 0.030 8.631 8.380 0.368 0.000 0.476 60 S N 6.785 122.651 115.700 0.277 0.000 2.595 60 S HA -0.244 nan 4.470 nan 0.000 0.235 60 S C 1.687 176.281 174.600 -0.011 0.000 0.974 60 S CA 2.642 60.940 58.200 0.163 0.000 0.942 60 S CB 0.115 63.453 63.200 0.230 0.000 0.766 60 S HN 0.723 9.226 8.310 0.321 0.000 0.536 61 R N 2.575 123.018 120.500 -0.097 0.000 2.073 61 R HA -0.197 nan 4.340 nan 0.000 0.229 61 R C 0.893 176.806 176.300 -0.645 0.000 1.120 61 R CA 2.494 58.347 56.100 -0.411 0.000 0.967 61 R CB -0.436 29.589 30.300 -0.458 0.000 0.862 61 R HN -0.463 7.895 8.270 0.008 -0.083 0.436 62 W N -4.878 116.229 121.300 -0.321 0.000 2.904 62 W HA 0.168 nan 4.660 nan 0.000 0.265 62 W C 2.251 178.257 176.519 -0.854 0.000 1.138 62 W CA 0.935 57.845 57.345 -0.725 0.000 1.455 62 W CB 2.186 30.938 29.460 -1.179 0.000 0.924 62 W HN -0.763 7.356 8.180 -0.102 0.000 0.619 63 W N -3.542 117.874 121.300 0.193 0.000 2.866 63 W HA 0.205 nan 4.660 nan 0.000 0.258 63 W C -0.862 175.689 176.519 0.053 0.000 1.183 63 W CA 1.403 58.815 57.345 0.113 0.000 1.451 63 W CB 2.965 32.482 29.460 0.094 0.000 0.959 63 W HN -0.177 8.042 8.180 0.066 0.000 0.622 64 c N -5.399 113.318 118.600 0.194 0.000 2.898 64 c HA 0.637 nan 4.570 nan 0.000 0.304 64 c C -2.397 171.686 174.090 -0.012 0.000 1.237 64 c CA -3.353 53.018 56.329 0.070 0.000 1.529 64 c CB 3.294 45.812 42.510 0.015 0.000 2.021 64 c HN -0.734 7.610 8.230 0.190 0.000 0.474 65 N N 0.882 119.553 118.700 -0.049 0.000 2.419 65 N HA 0.087 nan 4.740 nan 0.000 0.264 65 N C -0.040 175.407 175.510 -0.105 0.000 1.031 65 N CA -0.595 52.417 53.050 -0.063 0.000 0.951 65 N CB 1.910 40.370 38.487 -0.045 0.000 1.101 65 N HN 0.284 8.640 8.380 -0.040 0.000 0.488 66 D N 5.772 126.123 120.400 -0.082 0.000 2.433 66 D HA 0.101 nan 4.640 nan 0.000 0.211 66 D C 0.871 177.160 176.300 -0.019 0.000 1.114 66 D CA -1.412 52.547 54.000 -0.069 0.000 0.837 66 D CB -0.320 40.484 40.800 0.007 0.000 0.984 66 D HN 0.290 8.630 8.370 -0.049 0.000 0.505 67 G N 0.426 109.212 108.800 -0.023 0.000 2.245 67 G HA2 -0.319 nan 3.960 nan 0.000 0.264 67 G HA3 -0.319 nan 3.960 nan 0.000 0.264 67 G C 0.410 175.305 174.900 -0.009 0.000 0.985 67 G CA 1.115 46.205 45.100 -0.016 0.000 0.625 67 G HN -0.176 8.340 8.290 -0.034 -0.246 0.536 68 R N -2.330 118.171 120.500 0.003 0.000 2.662 68 R HA 0.205 nan 4.340 nan 0.000 0.396 68 R C -1.149 175.146 176.300 -0.009 0.000 1.096 68 R CA -0.658 55.443 56.100 0.002 0.000 1.081 68 R CB 0.830 31.142 30.300 0.019 0.000 1.382 68 R HN -0.488 7.920 8.270 0.014 -0.129 0.580 69 T N 3.801 118.339 114.554 -0.027 0.000 3.060 69 T HA 0.497 nan 4.350 nan 0.000 0.367 69 T C -2.498 172.150 174.700 -0.086 0.000 1.229 69 T CA -2.111 59.956 62.100 -0.054 0.000 1.104 69 T CB 0.195 69.027 68.868 -0.059 0.000 1.083 69 T HN -0.215 8.007 8.240 -0.030 0.000 0.524 70 P HA -0.160 nan 4.420 nan 0.000 0.258 70 P C 0.297 177.519 177.300 -0.129 0.000 1.187 70 P CA 1.374 64.422 63.100 -0.087 0.000 0.767 70 P CB 0.098 31.758 31.700 -0.067 0.000 0.770 71 G N 3.764 112.481 108.800 -0.138 0.000 2.238 71 G HA2 -0.323 nan 3.960 nan 0.000 0.217 71 G HA3 -0.323 nan 3.960 nan 0.000 0.217 71 G C 0.085 174.836 174.900 -0.249 0.000 0.996 71 G CA -0.475 44.508 45.100 -0.195 0.000 0.632 71 G HN 0.194 8.418 8.290 -0.110 0.000 0.503 72 S N 1.736 117.303 115.700 -0.222 0.000 2.784 72 S HA -0.280 nan 4.470 nan 0.000 0.322 72 S C 0.904 175.403 174.600 -0.167 0.000 1.234 72 S CA 1.118 59.185 58.200 -0.222 0.000 1.064 72 S CB 0.283 63.401 63.200 -0.137 0.000 0.787 72 S HN -0.470 7.732 8.310 -0.180 0.000 0.506 73 R N 7.945 128.335 120.500 -0.183 0.000 2.189 73 R HA -0.106 nan 4.340 nan 0.000 0.218 73 R C 0.121 176.390 176.300 -0.051 0.000 1.074 73 R CA -0.415 55.633 56.100 -0.087 0.000 0.991 73 R CB -0.209 30.080 30.300 -0.018 0.000 0.883 73 R HN -0.047 8.051 8.270 -0.286 0.000 0.457 74 N N -0.059 118.609 118.700 -0.054 0.000 2.689 74 N HA -0.314 nan 4.740 nan 0.000 0.263 74 N C 0.719 176.253 175.510 0.040 0.000 0.987 74 N CA 0.497 53.546 53.050 -0.001 0.000 0.782 74 N CB -1.219 37.265 38.487 -0.006 0.000 0.903 74 N HN -0.339 7.917 8.380 -0.086 0.073 0.547 75 L N -1.890 119.357 121.223 0.041 0.000 2.362 75 L HA -0.164 nan 4.340 nan 0.000 0.219 75 L C 0.857 177.868 176.870 0.235 0.000 1.134 75 L CA 2.232 57.138 54.840 0.110 0.000 0.807 75 L CB -0.264 41.801 42.059 0.010 0.000 0.927 75 L HN 0.333 8.535 8.230 -0.047 0.000 0.447 76 c N -3.493 115.278 118.600 0.285 0.000 2.626 76 c HA 0.037 nan 4.570 nan 0.000 0.266 76 c C -0.487 173.668 174.090 0.108 0.000 1.317 76 c CA -0.480 55.970 56.329 0.202 0.000 1.716 76 c CB -1.515 41.111 42.510 0.192 0.000 1.819 76 c HN -0.137 8.149 8.230 0.324 0.138 0.578 77 N N -1.802 116.951 118.700 0.088 0.000 2.688 77 N HA -0.400 nan 4.740 nan 0.000 0.258 77 N C -1.638 173.890 175.510 0.030 0.000 1.016 77 N CA 1.395 54.473 53.050 0.047 0.000 0.747 77 N CB -1.306 37.205 38.487 0.040 0.000 0.895 77 N HN -0.091 8.188 8.380 0.102 0.162 0.543 78 I N -1.736 118.849 120.570 0.025 0.000 2.692 78 I HA 0.454 nan 4.170 nan 0.000 0.293 78 I C -2.854 173.249 176.117 -0.024 0.000 1.200 78 I CA -2.791 58.512 61.300 0.005 0.000 1.036 78 I CB 4.291 42.303 38.000 0.020 0.000 1.258 78 I HN 0.124 8.718 8.210 0.035 -0.363 0.421 79 P HA 0.271 nan 4.420 nan 0.000 0.271 79 P C 0.708 177.923 177.300 -0.142 0.000 1.216 79 P CA -0.732 62.317 63.100 -0.085 0.000 0.771 79 P CB 0.099 31.757 31.700 -0.070 0.000 0.864 80 c N 3.153 121.591 118.600 -0.270 0.000 2.411 80 c HA -0.299 nan 4.570 nan 0.000 0.279 80 c C 2.371 176.197 174.090 -0.440 0.000 1.288 80 c CA 3.248 59.258 56.329 -0.533 0.000 1.764 80 c CB -1.251 40.507 42.510 -1.253 0.000 1.974 80 c HN 0.529 8.495 8.230 -0.246 0.117 0.498 81 S N 0.514 116.050 115.700 -0.273 0.000 2.399 81 S HA -0.304 nan 4.470 nan 0.000 0.231 81 S C 1.491 176.067 174.600 -0.040 0.000 1.022 81 S CA 2.957 61.099 58.200 -0.096 0.000 0.983 81 S CB -0.470 62.701 63.200 -0.048 0.000 0.803 81 S HN 0.216 8.345 8.310 -0.249 0.032 0.480 82 A N 1.547 124.336 122.820 -0.051 0.000 2.119 82 A HA -0.042 nan 4.320 nan 0.000 0.217 82 A C 1.562 179.143 177.584 -0.005 0.000 1.153 82 A CA 2.140 54.166 52.037 -0.020 0.000 0.692 82 A CB -0.628 18.358 19.000 -0.023 0.000 0.799 82 A HN -0.266 7.704 8.150 -0.081 0.132 0.458 83 L N -2.175 119.046 121.223 -0.004 0.000 2.622 83 L HA -0.119 nan 4.340 nan 0.000 0.233 83 L C -0.010 176.905 176.870 0.074 0.000 1.156 83 L CA 0.765 55.626 54.840 0.035 0.000 0.866 83 L CB -0.567 41.531 42.059 0.065 0.000 0.980 83 L HN -0.598 7.469 8.230 -0.041 0.139 0.448 84 L N -5.043 116.227 121.223 0.078 0.000 2.640 84 L HA 0.080 nan 4.340 nan 0.000 0.230 84 L C -0.150 176.769 176.870 0.082 0.000 1.123 84 L CA -1.156 53.744 54.840 0.100 0.000 0.900 84 L CB -0.299 41.833 42.059 0.121 0.000 1.146 84 L HN -0.674 7.420 8.230 0.055 0.169 0.484 85 S N 0.040 115.777 115.700 0.063 0.000 2.584 85 S HA -0.139 nan 4.470 nan 0.000 0.270 85 S C 0.470 175.126 174.600 0.093 0.000 1.346 85 S CA -0.026 58.210 58.200 0.061 0.000 1.018 85 S CB 0.923 64.148 63.200 0.042 0.000 0.899 85 S HN -0.771 7.503 8.310 0.051 0.067 0.542 86 S N 2.326 118.077 115.700 0.085 0.000 2.423 86 S HA -0.134 nan 4.470 nan 0.000 0.231 86 S C -0.345 174.360 174.600 0.176 0.000 1.014 86 S CA 1.655 59.922 58.200 0.111 0.000 0.965 86 S CB -0.061 63.152 63.200 0.021 0.000 0.785 86 S HN 0.181 8.526 8.310 0.058 0.000 0.495 87 D N 0.990 121.460 120.400 0.117 0.000 2.316 87 D HA 0.047 nan 4.640 nan 0.000 0.245 87 D C 0.086 176.416 176.300 0.051 0.000 1.171 87 D CA -0.901 53.169 54.000 0.116 0.000 0.856 87 D CB 0.593 41.439 40.800 0.077 0.000 1.090 87 D HN -0.573 7.813 8.370 0.080 0.032 0.476 88 I N 0.574 121.141 120.570 -0.006 0.000 3.646 88 I HA 0.099 nan 4.170 nan 0.000 0.301 88 I C 0.761 176.663 176.117 -0.359 0.000 1.276 88 I CA 0.291 61.480 61.300 -0.186 0.000 1.254 88 I CB -0.378 37.435 38.000 -0.312 0.000 1.020 88 I HN 0.201 8.461 8.210 0.083 0.000 0.473 89 T N 3.937 118.294 114.554 -0.327 0.000 2.653 89 T HA -0.459 nan 4.350 nan 0.000 0.268 89 T C 1.267 175.838 174.700 -0.216 0.000 1.035 89 T CA 5.610 67.509 62.100 -0.336 0.000 1.154 89 T CB -0.940 67.907 68.868 -0.034 0.000 0.862 89 T HN 0.051 8.393 8.240 -0.149 -0.191 0.441 90 A N -0.475 122.270 122.820 -0.123 0.000 1.902 90 A HA -0.303 nan 4.320 nan 0.000 0.217 90 A C 1.814 179.337 177.584 -0.101 0.000 1.181 90 A CA 3.283 55.271 52.037 -0.082 0.000 0.623 90 A CB -0.863 18.112 19.000 -0.041 0.000 0.818 90 A HN 0.343 8.435 8.150 -0.095 0.000 0.443 91 S N -1.449 114.178 115.700 -0.122 0.000 2.368 91 S HA -0.322 nan 4.470 nan 0.000 0.225 91 S C 2.128 176.619 174.600 -0.181 0.000 1.030 91 S CA 4.309 62.442 58.200 -0.111 0.000 0.999 91 S CB -0.144 62.996 63.200 -0.100 0.000 0.844 91 S HN -0.232 8.004 8.310 -0.124 0.000 0.459 92 V N 2.635 122.371 119.914 -0.296 0.000 2.307 92 V HA -0.474 nan 4.120 nan 0.000 0.245 92 V C 1.619 177.513 176.094 -0.335 0.000 1.045 92 V CA 4.809 66.874 62.300 -0.392 0.000 1.024 92 V CB -0.839 30.692 31.823 -0.487 0.000 0.651 92 V HN 0.318 8.310 8.190 -0.330 0.000 0.449 93 N N -1.289 117.266 118.700 -0.242 0.000 2.149 93 N HA -0.294 nan 4.740 nan 0.000 0.188 93 N C 2.105 177.528 175.510 -0.146 0.000 1.019 93 N CA 3.122 56.064 53.050 -0.180 0.000 0.857 93 N CB -0.527 37.899 38.487 -0.102 0.000 0.997 93 N HN 0.027 8.268 8.380 -0.230 0.000 0.426 94 c N 0.278 118.807 118.600 -0.120 0.000 2.466 94 c HA -0.115 nan 4.570 nan 0.000 0.278 94 c C 1.262 175.246 174.090 -0.177 0.000 1.288 94 c CA 2.527 58.798 56.329 -0.097 0.000 1.722 94 c CB -1.914 40.577 42.510 -0.033 0.000 2.017 94 c HN 0.042 8.187 8.230 -0.121 0.012 0.488 95 A N 0.647 123.390 122.820 -0.129 0.000 1.940 95 A HA -0.420 nan 4.320 nan 0.000 0.219 95 A C 1.661 179.216 177.584 -0.049 0.000 1.176 95 A CA 3.495 55.542 52.037 0.017 0.000 0.631 95 A CB -0.906 18.082 19.000 -0.020 0.000 0.814 95 A HN 0.453 8.524 8.150 -0.132 0.000 0.446 96 K N -1.993 118.243 120.400 -0.273 0.000 2.063 96 K HA -0.422 nan 4.320 nan 0.000 0.208 96 K C 2.394 178.982 176.600 -0.021 0.000 1.048 96 K CA 3.594 59.688 56.287 -0.322 0.000 0.928 96 K CB -0.278 31.879 32.500 -0.572 0.000 0.713 96 K HN 0.032 8.076 8.250 -0.344 0.000 0.442 97 K N -0.776 119.575 120.400 -0.082 0.000 2.002 97 K HA -0.307 nan 4.320 nan 0.000 0.209 97 K C 2.692 179.173 176.600 -0.199 0.000 1.048 97 K CA 3.089 59.342 56.287 -0.057 0.000 0.930 97 K CB -0.035 32.446 32.500 -0.032 0.000 0.714 97 K HN -0.816 7.281 8.250 -0.130 0.075 0.438 98 I N -1.231 119.006 120.570 -0.555 0.000 2.163 98 I HA -0.468 nan 4.170 nan 0.000 0.243 98 I C 2.531 178.489 176.117 -0.264 0.000 1.085 98 I CA 3.831 64.664 61.300 -0.779 0.000 1.347 98 I CB 0.018 37.352 38.000 -1.110 0.000 1.044 98 I HN -0.252 7.616 8.210 -0.569 0.000 0.408 99 V N -4.014 115.926 119.914 0.043 0.000 2.759 99 V HA -0.335 nan 4.120 nan 0.000 0.256 99 V C 1.204 177.395 176.094 0.162 0.000 1.080 99 V CA 2.902 65.312 62.300 0.183 0.000 1.101 99 V CB -1.377 30.682 31.823 0.393 0.000 0.698 99 V HN 0.185 8.464 8.190 0.149 0.000 0.477 100 S N -1.592 114.205 115.700 0.161 0.000 2.527 100 S HA -0.073 nan 4.470 nan 0.000 0.222 100 S C 0.477 175.127 174.600 0.082 0.000 0.985 100 S CA 2.650 60.932 58.200 0.137 0.000 0.921 100 S CB 0.049 63.345 63.200 0.161 0.000 0.772 100 S HN -0.358 8.016 8.310 0.156 0.029 0.529 101 D N 0.270 120.704 120.400 0.058 0.000 2.358 101 D HA -0.093 nan 4.640 nan 0.000 0.241 101 D C 0.590 176.906 176.300 0.028 0.000 1.094 101 D CA 0.299 54.336 54.000 0.061 0.000 0.907 101 D CB -0.103 40.764 40.800 0.111 0.000 0.893 101 D HN -0.599 7.607 8.370 0.029 0.182 0.528 102 G N -1.839 106.979 108.800 0.029 0.000 2.659 102 G HA2 -0.343 nan 3.960 nan 0.000 0.202 102 G HA3 -0.343 nan 3.960 nan 0.000 0.202 102 G C 0.129 175.044 174.900 0.025 0.000 1.186 102 G CA -0.007 45.104 45.100 0.019 0.000 0.783 102 G HN 0.176 8.418 8.290 0.044 0.074 0.521 103 N N 3.643 122.350 118.700 0.012 0.000 2.321 103 N HA 0.237 nan 4.740 nan 0.000 0.242 103 N C 0.042 175.578 175.510 0.044 0.000 1.141 103 N CA -0.893 52.175 53.050 0.031 0.000 0.864 103 N CB -0.264 38.234 38.487 0.017 0.000 1.100 103 N HN 0.053 8.428 8.380 -0.009 0.000 0.510 104 G N -0.300 108.531 108.800 0.051 0.000 2.614 104 G HA2 -0.502 nan 3.960 nan 0.000 0.303 104 G HA3 -0.502 nan 3.960 nan 0.000 0.303 104 G C 0.709 175.494 174.900 -0.192 0.000 1.270 104 G CA 0.944 46.077 45.100 0.055 0.000 0.988 104 G HN -0.091 8.150 8.290 0.055 0.083 0.551 105 M N 3.276 122.473 119.600 -0.672 0.000 2.659 105 M HA -0.241 nan 4.480 nan 0.000 0.243 105 M C 1.879 178.004 176.300 -0.292 0.000 1.111 105 M CA 1.684 56.433 55.300 -0.919 0.000 1.070 105 M CB -0.246 30.845 32.600 -2.516 0.000 1.525 105 M HN -0.193 7.711 8.290 -0.645 0.000 0.517 106 N N 1.147 119.871 118.700 0.041 0.000 2.364 106 N HA -0.280 nan 4.740 nan 0.000 0.183 106 N C 0.580 176.173 175.510 0.139 0.000 1.022 106 N CA 2.997 56.240 53.050 0.321 0.000 0.883 106 N CB -0.496 38.145 38.487 0.258 0.000 0.965 106 N HN -0.429 7.888 8.380 -0.013 0.055 0.438 107 A N -1.100 121.688 122.820 -0.053 0.000 1.986 107 A HA -0.186 nan 4.320 nan 0.000 0.220 107 A C 0.437 177.839 177.584 -0.303 0.000 1.171 107 A CA 1.438 53.317 52.037 -0.264 0.000 0.640 107 A CB -0.098 18.540 19.000 -0.603 0.000 0.811 107 A HN -0.720 7.359 8.150 -0.082 0.022 0.451 108 W N -1.733 119.565 121.300 -0.003 0.000 2.367 108 W HA 0.060 nan 4.660 nan 0.000 0.329 108 W C 0.250 176.846 176.519 0.129 0.000 1.066 108 W CA -0.054 57.322 57.345 0.051 0.000 1.435 108 W CB -0.379 29.085 29.460 0.007 0.000 1.296 108 W HN -0.311 7.906 8.180 0.283 0.133 0.401 109 V N 7.882 127.922 119.914 0.210 0.000 2.380 109 V HA -0.532 nan 4.120 nan 0.000 0.251 109 V C 0.722 176.906 176.094 0.150 0.000 1.063 109 V CA 3.710 66.104 62.300 0.156 0.000 1.055 109 V CB -0.126 31.752 31.823 0.091 0.000 0.657 109 V HN 0.416 8.684 8.190 0.132 0.000 0.455 110 A N -1.039 121.890 122.820 0.181 0.000 1.972 110 A HA -0.203 nan 4.320 nan 0.000 0.219 110 A C 1.194 178.865 177.584 0.145 0.000 1.169 110 A CA 3.090 55.204 52.037 0.129 0.000 0.635 110 A CB -0.764 18.336 19.000 0.166 0.000 0.810 110 A HN -0.319 8.090 8.150 0.213 -0.131 0.446 111 W N -0.273 121.075 121.300 0.081 0.000 2.379 111 W HA -0.393 nan 4.660 nan 0.000 0.307 111 W C 1.386 177.919 176.519 0.023 0.000 1.200 111 W CA 4.074 61.434 57.345 0.024 0.000 1.297 111 W CB 0.162 29.602 29.460 -0.032 0.000 1.140 111 W HN -0.579 7.745 8.180 0.441 0.121 0.507 112 R N -1.885 118.697 120.500 0.136 0.000 2.081 112 R HA -0.425 nan 4.340 nan 0.000 0.235 112 R C 1.657 177.831 176.300 -0.210 0.000 1.131 112 R CA 3.272 59.306 56.100 -0.110 0.000 0.960 112 R CB -0.191 30.181 30.300 0.120 0.000 0.856 112 R HN -0.168 8.336 8.270 0.390 0.000 0.436 113 N N -3.847 114.782 118.700 -0.120 0.000 2.376 113 N HA -0.061 nan 4.740 nan 0.000 0.177 113 N C 1.337 176.730 175.510 -0.195 0.000 1.024 113 N CA 2.027 54.995 53.050 -0.138 0.000 0.893 113 N CB 0.653 39.084 38.487 -0.094 0.000 0.980 113 N HN -0.075 8.280 8.380 -0.041 0.000 0.439 114 R N -4.084 116.276 120.500 -0.233 0.000 2.453 114 R HA 0.290 nan 4.340 nan 0.000 0.233 114 R C 0.011 176.218 176.300 -0.155 0.000 0.895 114 R CA 1.054 56.989 56.100 -0.275 0.000 1.028 114 R CB 1.656 31.611 30.300 -0.576 0.000 1.255 114 R HN -0.095 8.055 8.270 -0.200 0.000 0.571 115 c N -2.122 116.326 118.600 -0.253 0.000 2.628 115 c HA 0.261 nan 4.570 nan 0.000 0.393 115 c C -0.325 173.484 174.090 -0.469 0.000 1.328 115 c CA 0.124 56.306 56.329 -0.245 0.000 2.079 115 c CB 1.728 44.108 42.510 -0.216 0.000 2.663 115 c HN -0.051 7.860 8.230 -0.360 0.102 0.557 116 K N 1.892 121.705 120.400 -0.979 0.000 2.453 116 K HA -0.293 nan 4.320 nan 0.000 0.280 116 K C 0.729 177.124 176.600 -0.342 0.000 1.045 116 K CA 2.129 57.869 56.287 -0.913 0.000 1.059 116 K CB -0.111 31.644 32.500 -1.242 0.000 0.901 116 K HN 0.094 7.658 8.250 -1.144 0.000 0.475 117 G N 4.521 113.232 108.800 -0.149 0.000 2.179 117 G HA2 -0.390 nan 3.960 nan 0.000 0.260 117 G HA3 -0.390 nan 3.960 nan 0.000 0.260 117 G C -0.662 174.223 174.900 -0.025 0.000 0.977 117 G CA -0.005 45.060 45.100 -0.059 0.000 0.641 117 G HN 0.622 8.860 8.290 -0.087 0.000 0.533 118 T N -2.369 112.177 114.554 -0.014 0.000 2.902 118 T HA 0.123 nan 4.350 nan 0.000 0.280 118 T C -0.035 174.713 174.700 0.079 0.000 0.992 118 T CA -1.424 60.699 62.100 0.038 0.000 1.015 118 T CB 2.163 71.078 68.868 0.078 0.000 1.044 118 T HN -0.500 7.645 8.240 -0.047 0.066 0.520 119 D N 1.252 121.695 120.400 0.072 0.000 2.479 119 D HA -0.054 nan 4.640 nan 0.000 0.253 119 D C 1.252 177.630 176.300 0.130 0.000 1.278 119 D CA -0.015 54.029 54.000 0.072 0.000 1.145 119 D CB -0.761 40.056 40.800 0.027 0.000 1.118 119 D HN 0.154 8.556 8.370 0.052 0.000 0.513 120 V N 0.697 120.734 119.914 0.205 0.000 3.041 120 V HA -0.038 nan 4.120 nan 0.000 0.260 120 V C 1.310 177.598 176.094 0.323 0.000 1.105 120 V CA 1.726 64.253 62.300 0.378 0.000 1.125 120 V CB -0.395 31.634 31.823 0.343 0.000 0.730 120 V HN 0.043 8.315 8.190 0.169 0.019 0.479 121 Q N -0.428 119.476 119.800 0.173 0.000 2.436 121 Q HA -0.185 nan 4.340 nan 0.000 0.209 121 Q C 2.017 178.056 176.000 0.065 0.000 0.965 121 Q CA 1.559 57.442 55.803 0.133 0.000 0.910 121 Q CB -1.363 27.431 28.738 0.094 0.000 0.980 121 Q HN 0.269 8.589 8.270 0.139 0.033 0.491 122 A N 0.394 123.200 122.820 -0.023 0.000 1.986 122 A HA -0.208 nan 4.320 nan 0.000 0.220 122 A C 2.214 179.634 177.584 -0.273 0.000 1.171 122 A CA 2.701 54.629 52.037 -0.182 0.000 0.640 122 A CB -1.003 17.806 19.000 -0.317 0.000 0.811 122 A HN -0.490 7.635 8.150 0.003 0.027 0.451 123 W N -2.526 118.808 121.300 0.056 0.000 2.421 123 W HA -0.255 nan 4.660 nan 0.000 0.270 123 W C 1.296 177.847 176.519 0.053 0.000 1.233 123 W CA 2.702 60.085 57.345 0.063 0.000 1.226 123 W CB 0.131 29.635 29.460 0.074 0.000 1.121 123 W HN -0.341 7.710 8.180 -0.003 0.126 0.579 124 I N -6.813 113.876 120.570 0.198 0.000 3.976 124 I HA 0.224 nan 4.170 nan 0.000 0.337 124 I C -0.779 175.374 176.117 0.060 0.000 1.359 124 I CA -1.664 59.710 61.300 0.123 0.000 1.098 124 I CB -0.270 37.800 38.000 0.116 0.000 1.027 124 I HN -0.331 7.850 8.210 0.180 0.137 0.394 125 R N 3.479 123.994 120.500 0.025 0.000 2.504 125 R HA -0.310 nan 4.340 nan 0.000 0.291 125 R C 0.891 177.192 176.300 0.002 0.000 0.974 125 R CA 2.028 58.127 56.100 -0.003 0.000 1.077 125 R CB -0.525 29.749 30.300 -0.044 0.000 0.926 125 R HN -0.582 7.581 8.270 0.014 0.116 0.407 126 G N 4.285 113.088 108.800 0.004 0.000 2.267 126 G HA2 -0.379 nan 3.960 nan 0.000 0.257 126 G HA3 -0.379 nan 3.960 nan 0.000 0.257 126 G C -0.436 174.471 174.900 0.012 0.000 0.998 126 G CA 0.081 45.184 45.100 0.006 0.000 0.620 126 G HN 0.416 8.708 8.290 0.005 0.000 0.529 127 c N 0.937 119.548 118.600 0.019 0.000 2.644 127 c HA -0.035 nan 4.570 nan 0.000 0.417 127 c C 0.806 174.906 174.090 0.016 0.000 1.304 127 c CA -0.649 55.692 56.329 0.020 0.000 2.035 127 c CB 0.116 42.642 42.510 0.028 0.000 2.673 127 c HN -0.244 7.903 8.230 0.024 0.097 0.602 128 R N 3.535 124.042 120.500 0.012 0.000 2.543 128 R HA -0.101 nan 4.340 nan 0.000 0.348 128 R C 0.582 176.889 176.300 0.011 0.000 0.981 128 R CA 0.158 56.264 56.100 0.010 0.000 1.019 128 R CB -1.065 29.239 30.300 0.006 0.000 0.944 128 R HN 0.304 8.580 8.270 0.011 0.000 0.425 129 L N 0.000 121.231 121.223 0.013 0.000 2.949 129 L HA 0.000 nan 4.340 nan 0.000 0.249 129 L CA 0.000 54.849 54.840 0.015 0.000 0.813 129 L CB 0.000 42.068 42.059 0.015 0.000 0.961 129 L HN 0.000 8.237 8.230 0.012 0.000 0.502