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 2znw_1_Z 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 0.000 176.603 176.600 0.005 0.000 0.988 1 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 1 K CB 0.000 32.426 32.500 -0.124 0.000 1.064 2 V N 5.022 124.922 119.914 -0.023 0.000 2.394 2 V HA 0.484 4.604 4.120 0.000 0.000 0.282 2 V C -0.119 175.985 176.094 0.017 0.000 1.031 2 V CA -0.602 61.745 62.300 0.079 0.000 0.881 2 V CB 0.706 32.576 31.823 0.079 0.000 0.982 2 V HN 0.534 nan 8.190 nan 0.000 0.451 3 F N 2.095 122.076 119.950 0.052 0.000 2.370 3 F HA 0.667 5.194 4.527 0.000 0.000 0.324 3 F C 1.170 176.934 175.800 -0.060 0.000 1.116 3 F CA 0.211 58.180 58.000 -0.052 0.000 1.123 3 F CB 1.151 40.048 39.000 -0.171 0.000 1.238 3 F HN 0.584 nan 8.300 nan 0.000 0.536 4 G N 1.220 110.067 108.800 0.077 0.000 2.476 4 G HA2 0.248 4.209 3.960 0.000 0.000 0.286 4 G HA3 0.248 4.209 3.960 0.000 0.000 0.286 4 G C 0.715 175.495 174.900 -0.201 0.000 1.177 4 G CA -0.552 44.555 45.100 0.011 0.000 0.870 4 G HN 0.765 nan 8.290 nan 0.000 0.528 5 R N 0.082 120.471 120.500 -0.185 0.000 2.136 5 R HA -0.196 4.144 4.340 0.000 0.000 0.242 5 R C 2.416 178.625 176.300 -0.152 0.000 1.131 5 R CA 2.535 58.496 56.100 -0.232 0.000 0.937 5 R CB -0.667 29.704 30.300 0.119 0.000 0.863 5 R HN 0.549 nan 8.270 nan 0.000 0.435 6 c N 0.101 118.676 118.600 -0.041 0.000 2.466 6 c HA -0.019 4.551 4.570 0.000 0.000 0.278 6 c C 2.548 176.631 174.090 -0.012 0.000 1.288 6 c CA 0.644 56.966 56.329 -0.011 0.000 1.722 6 c CB -0.769 41.749 42.510 0.012 0.000 2.017 6 c HN 0.650 nan 8.230 nan 0.000 0.488 7 E N 0.441 120.650 120.200 0.014 0.000 2.097 7 E HA -0.283 4.067 4.350 0.000 0.000 0.196 7 E C 1.998 178.660 176.600 0.103 0.000 1.000 7 E CA 1.443 57.896 56.400 0.088 0.000 0.804 7 E CB -0.193 29.585 29.700 0.129 0.000 0.740 7 E HN 0.524 nan 8.360 nan 0.000 0.454 8 L N 0.675 121.878 121.223 -0.034 0.000 2.044 8 L HA -0.015 4.325 4.340 0.000 0.000 0.205 8 L C 2.338 179.051 176.870 -0.261 0.000 1.075 8 L CA 2.066 56.690 54.840 -0.359 0.000 0.747 8 L CB -0.782 40.869 42.059 -0.681 0.000 0.903 8 L HN 0.157 nan 8.230 nan 0.000 0.435 9 A N -0.177 122.546 122.820 -0.162 0.000 1.927 9 A HA -0.264 4.056 4.320 0.000 0.000 0.220 9 A C 2.460 180.019 177.584 -0.042 0.000 1.185 9 A CA 2.368 54.366 52.037 -0.066 0.000 0.639 9 A CB -1.326 17.672 19.000 -0.003 0.000 0.820 9 A HN 0.608 nan 8.150 nan 0.000 0.451 10 A N -0.411 122.395 122.820 -0.024 0.000 1.877 10 A HA 0.158 4.479 4.320 0.000 0.000 0.216 10 A C 2.554 180.139 177.584 0.002 0.000 1.186 10 A CA 2.288 54.327 52.037 0.003 0.000 0.620 10 A CB -1.125 17.890 19.000 0.024 0.000 0.822 10 A HN 1.156 nan 8.150 nan 0.000 0.443 11 A N -0.643 122.164 122.820 -0.021 0.000 1.877 11 A HA -0.153 4.167 4.320 0.000 0.000 0.216 11 A C 2.289 179.834 177.584 -0.067 0.000 1.186 11 A CA 1.932 53.955 52.037 -0.024 0.000 0.620 11 A CB -0.574 18.357 19.000 -0.115 0.000 0.822 11 A HN 0.523 nan 8.150 nan 0.000 0.443 12 M N -0.970 118.524 119.600 -0.177 0.000 2.108 12 M HA -0.178 4.302 4.480 0.000 0.000 0.261 12 M C 2.296 178.540 176.300 -0.093 0.000 1.066 12 M CA 2.001 57.186 55.300 -0.191 0.000 1.107 12 M CB -0.259 32.218 32.600 -0.207 0.000 1.356 12 M HN 0.469 nan 8.290 nan 0.000 0.406 13 K N 0.205 120.581 120.400 -0.040 0.000 2.026 13 K HA -0.203 4.118 4.320 0.000 0.000 0.208 13 K C 2.115 178.716 176.600 0.002 0.000 1.048 13 K CA 1.445 57.727 56.287 -0.008 0.000 0.929 13 K CB -0.096 32.411 32.500 0.011 0.000 0.713 13 K HN 0.185 nan 8.250 nan 0.000 0.439 14 R N -0.319 120.198 120.500 0.028 0.000 2.120 14 R HA -0.106 4.234 4.340 0.000 0.000 0.234 14 R C 1.248 177.537 176.300 -0.017 0.000 1.123 14 R CA 1.314 57.429 56.100 0.024 0.000 0.975 14 R CB -0.060 30.279 30.300 0.066 0.000 0.866 14 R HN 0.406 nan 8.270 nan 0.000 0.446 15 H N -1.179 117.821 119.070 -0.116 0.000 2.555 15 H HA 0.103 4.660 4.556 0.000 0.000 0.283 15 H C 0.560 175.774 175.328 -0.190 0.000 1.037 15 H CA 0.443 56.400 56.048 -0.152 0.000 1.169 15 H CB 0.599 30.244 29.762 -0.194 0.000 1.375 15 H HN 0.563 nan 8.280 nan 0.000 0.582 16 G N 1.361 110.124 108.800 -0.062 0.000 2.160 16 G HA2 -0.275 3.685 3.960 0.000 0.000 0.251 16 G HA3 -0.275 3.685 3.960 0.000 0.000 0.251 16 G C 0.844 175.675 174.900 -0.115 0.000 1.008 16 G CA 0.167 45.227 45.100 -0.067 0.000 0.724 16 G HN 0.449 nan 8.290 nan 0.000 0.514 17 L N -0.151 120.947 121.223 -0.208 0.000 2.592 17 L HA 0.216 4.556 4.340 0.000 0.000 0.227 17 L C 0.996 177.847 176.870 -0.031 0.000 1.127 17 L CA -0.144 54.485 54.840 -0.352 0.000 0.884 17 L CB 0.187 41.758 42.059 -0.813 0.000 1.065 17 L HN 0.174 nan 8.230 nan 0.000 0.457 18 D N 0.901 121.329 120.400 0.046 0.000 2.339 18 D HA 0.001 4.642 4.640 0.000 0.000 0.256 18 D C 0.548 176.950 176.300 0.170 0.000 1.214 18 D CA 0.171 54.248 54.000 0.128 0.000 0.877 18 D CB 0.321 41.173 40.800 0.087 0.000 1.111 18 D HN -0.002 nan 8.370 nan 0.000 0.478 19 N N 2.812 121.651 118.700 0.233 0.000 2.740 19 N HA -0.300 4.440 4.740 0.000 0.000 0.248 19 N C -1.404 174.243 175.510 0.227 0.000 1.062 19 N CA 0.381 53.556 53.050 0.207 0.000 0.704 19 N CB -1.654 36.903 38.487 0.117 0.000 0.968 19 N HN 0.442 nan 8.380 nan 0.000 0.547 20 Y N 1.380 121.802 120.300 0.203 0.000 2.359 20 Y HA 0.341 4.892 4.550 0.001 0.000 0.334 20 Y C 0.771 176.817 175.900 0.243 0.000 1.058 20 Y CA -0.446 57.754 58.100 0.166 0.000 1.244 20 Y CB 0.584 39.102 38.460 0.098 0.000 1.187 20 Y HN 0.176 nan 8.280 nan 0.000 0.510 21 R N 4.442 124.738 120.500 -0.341 0.000 3.387 21 R HA -0.221 4.119 4.340 0.000 0.000 0.254 21 R C 0.989 177.263 176.300 -0.043 0.000 1.006 21 R CA 1.003 56.975 56.100 -0.213 0.000 0.677 21 R CB -2.212 27.941 30.300 -0.246 0.000 1.063 21 R HN 1.401 nan 8.270 nan 0.000 0.453 22 G N -1.791 106.979 108.800 -0.050 0.000 2.159 22 G HA2 -0.370 3.590 3.960 0.000 0.000 0.256 22 G HA3 -0.370 3.590 3.960 0.000 0.000 0.256 22 G C -0.288 174.464 174.900 -0.247 0.000 0.977 22 G CA 0.463 45.472 45.100 -0.151 0.000 0.652 22 G HN 0.405 nan 8.290 nan 0.000 0.531 23 Y N 2.122 122.501 120.300 0.132 0.000 2.353 23 Y HA 0.548 5.098 4.550 0.001 0.000 0.340 23 Y C 1.091 177.112 175.900 0.201 0.000 0.972 23 Y CA -0.368 57.793 58.100 0.100 0.000 1.157 23 Y CB 1.450 39.888 38.460 -0.037 0.000 1.157 23 Y HN 0.346 nan 8.280 nan 0.000 0.495 24 S N 2.599 118.451 115.700 0.253 0.000 2.585 24 S HA 0.061 4.531 4.470 0.000 0.000 0.273 24 S C 1.140 175.914 174.600 0.289 0.000 1.339 24 S CA -0.807 57.534 58.200 0.234 0.000 1.028 24 S CB 0.972 64.268 63.200 0.161 0.000 0.906 24 S HN 0.762 nan 8.310 nan 0.000 0.528 25 L N 2.877 124.272 121.223 0.286 0.000 2.064 25 L HA -0.043 4.297 4.340 0.000 0.000 0.216 25 L C 2.376 179.406 176.870 0.267 0.000 1.077 25 L CA 2.546 57.573 54.840 0.311 0.000 0.766 25 L CB -1.518 40.654 42.059 0.188 0.000 0.890 25 L HN 1.003 nan 8.230 nan 0.000 0.435 26 G N -1.145 107.783 108.800 0.213 0.000 2.448 26 G HA2 -0.296 3.664 3.960 0.000 0.000 0.219 26 G HA3 -0.296 3.664 3.960 0.000 0.000 0.219 26 G C 1.474 176.452 174.900 0.130 0.000 1.127 26 G CA 0.748 45.978 45.100 0.217 0.000 0.766 26 G HN 0.491 nan 8.290 nan 0.000 0.552 27 N N 0.224 118.962 118.700 0.064 0.000 2.166 27 N HA -0.111 4.629 4.740 0.000 0.000 0.186 27 N C 1.920 177.222 175.510 -0.346 0.000 1.019 27 N CA 1.157 54.154 53.050 -0.090 0.000 0.856 27 N CB -0.270 38.053 38.487 -0.274 0.000 0.993 27 N HN 0.618 nan 8.380 nan 0.000 0.426 28 W N 0.895 122.122 121.300 -0.121 0.000 2.409 28 W HA 0.012 4.672 4.660 -0.000 0.000 0.299 28 W C 2.351 178.735 176.519 -0.225 0.000 1.203 28 W CA -0.048 57.145 57.345 -0.253 0.000 1.298 28 W CB -0.745 28.571 29.460 -0.239 0.000 1.127 28 W HN -0.209 nan 8.180 nan 0.000 0.528 29 V N -0.187 119.760 119.914 0.054 0.000 2.358 29 V HA -0.333 3.787 4.120 0.000 0.000 0.246 29 V C 2.207 178.172 176.094 -0.214 0.000 1.047 29 V CA 1.786 64.081 62.300 -0.009 0.000 1.035 29 V CB -1.128 30.738 31.823 0.072 0.000 0.658 29 V HN 0.450 nan 8.190 nan 0.000 0.452 30 c N 0.388 118.703 118.600 -0.475 0.000 2.429 30 c HA -0.115 4.455 4.570 0.000 0.000 0.277 30 c C 3.075 176.968 174.090 -0.329 0.000 1.262 30 c CA 0.938 56.760 56.329 -0.845 0.000 1.733 30 c CB -1.208 40.949 42.510 -0.590 0.000 2.010 30 c HN 0.579 nan 8.230 nan 0.000 0.483 31 A N 0.484 123.209 122.820 -0.157 0.000 1.877 31 A HA 0.093 4.413 4.320 0.000 0.000 0.216 31 A C 2.512 179.999 177.584 -0.162 0.000 1.186 31 A CA 2.299 54.266 52.037 -0.117 0.000 0.620 31 A CB -1.288 17.506 19.000 -0.342 0.000 0.822 31 A HN 0.905 nan 8.150 nan 0.000 0.443 32 A N -0.207 122.518 122.820 -0.158 0.000 1.972 32 A HA -0.169 4.152 4.320 0.000 0.000 0.219 32 A C 2.045 179.485 177.584 -0.239 0.000 1.169 32 A CA 2.414 54.400 52.037 -0.084 0.000 0.635 32 A CB -0.405 18.628 19.000 0.055 0.000 0.810 32 A HN 0.513 nan 8.150 nan 0.000 0.446 33 K N -0.593 119.482 120.400 -0.542 0.000 2.002 33 K HA -0.083 4.237 4.320 0.000 0.000 0.209 33 K C 1.233 177.351 176.600 -0.803 0.000 1.048 33 K CA 1.914 57.501 56.287 -1.166 0.000 0.930 33 K CB -0.576 31.020 32.500 -1.507 0.000 0.714 33 K HN 0.366 nan 8.250 nan 0.000 0.438 34 F N 0.940 120.697 119.950 -0.322 0.000 2.743 34 F HA 0.148 4.675 4.527 0.000 0.000 0.297 34 F C 2.041 177.778 175.800 -0.105 0.000 1.131 34 F CA 0.382 58.273 58.000 -0.180 0.000 1.426 34 F CB 0.155 39.074 39.000 -0.136 0.000 1.116 34 F HN 0.077 nan 8.300 nan 0.000 0.583 35 E N -0.251 119.968 120.200 0.031 0.000 2.057 35 E HA -0.052 4.298 4.350 0.000 0.000 0.190 35 E C 2.068 178.671 176.600 0.005 0.000 0.969 35 E CA 1.623 58.053 56.400 0.051 0.000 0.812 35 E CB -0.315 29.422 29.700 0.063 0.000 0.777 35 E HN 0.351 nan 8.360 nan 0.000 0.455 36 S N -0.543 115.125 115.700 -0.054 0.000 2.666 36 S HA 0.096 4.566 4.470 0.000 0.000 0.239 36 S C 0.499 175.046 174.600 -0.088 0.000 1.031 36 S CA 0.131 58.309 58.200 -0.037 0.000 1.015 36 S CB 0.271 63.478 63.200 0.011 0.000 0.981 36 S HN 0.071 nan 8.310 nan 0.000 0.547 37 N N 1.134 119.692 118.700 -0.238 0.000 2.735 37 N HA -0.212 4.528 4.740 0.000 0.000 0.248 37 N C -0.600 174.769 175.510 -0.235 0.000 1.083 37 N CA 0.874 53.706 53.050 -0.363 0.000 0.703 37 N CB -2.319 36.050 38.487 -0.197 0.000 1.005 37 N HN 0.537 nan 8.380 nan 0.000 0.550 38 F N -3.690 116.233 119.950 -0.045 0.000 3.018 38 F HA -0.259 4.268 4.527 0.000 0.000 0.287 38 F C 0.718 176.580 175.800 0.103 0.000 0.813 38 F CA 0.602 58.614 58.000 0.020 0.000 1.209 38 F CB -2.076 36.966 39.000 0.070 0.000 1.321 38 F HN 0.380 nan 8.300 nan 0.000 0.477 39 N N 0.702 119.518 118.700 0.194 0.000 2.469 39 N HA 0.321 5.062 4.740 0.000 0.000 0.253 39 N C 1.117 176.710 175.510 0.137 0.000 0.970 39 N CA 0.508 53.650 53.050 0.153 0.000 0.940 39 N CB 1.210 39.746 38.487 0.083 0.000 1.128 39 N HN 0.194 nan 8.380 nan 0.000 0.503 40 T N 0.478 115.133 114.554 0.167 0.000 3.072 40 T HA -0.063 4.287 4.350 0.000 0.000 0.266 40 T C 0.920 175.685 174.700 0.108 0.000 1.127 40 T CA 1.115 63.300 62.100 0.142 0.000 1.107 40 T CB -0.011 68.959 68.868 0.171 0.000 0.910 40 T HN 0.546 nan 8.240 nan 0.000 0.513 41 Q N 0.462 120.316 119.800 0.092 0.000 2.247 41 Q HA 0.502 4.842 4.340 0.000 0.000 0.204 41 Q C 0.598 176.637 176.000 0.064 0.000 0.872 41 Q CA -0.407 55.443 55.803 0.079 0.000 0.951 41 Q CB 0.526 29.301 28.738 0.061 0.000 1.099 41 Q HN 0.672 nan 8.270 nan 0.000 0.501 42 A N 1.592 124.445 122.820 0.056 0.000 2.511 42 A HA 0.299 4.619 4.320 0.000 0.000 0.242 42 A C 0.351 177.927 177.584 -0.012 0.000 1.069 42 A CA 0.290 52.340 52.037 0.022 0.000 0.763 42 A CB 0.134 19.147 19.000 0.022 0.000 1.001 42 A HN 0.215 nan 8.150 nan 0.000 0.498 43 T N -0.062 114.451 114.554 -0.068 0.000 2.912 43 T HA 0.628 4.978 4.350 0.000 0.000 0.299 43 T C -0.863 173.739 174.700 -0.164 0.000 1.052 43 T CA -0.818 61.160 62.100 -0.203 0.000 0.996 43 T CB 1.444 70.166 68.868 -0.243 0.000 1.070 43 T HN 0.806 nan 8.240 nan 0.000 0.465 44 N N 0.715 119.291 118.700 -0.206 0.000 2.478 44 N HA 0.371 5.111 4.740 0.000 0.000 0.291 44 N C -0.865 174.568 175.510 -0.128 0.000 1.090 44 N CA -0.763 52.215 53.050 -0.119 0.000 0.911 44 N CB 1.987 40.438 38.487 -0.060 0.000 1.546 44 N HN 0.762 nan 8.380 nan 0.000 0.500 45 R N 2.670 123.115 120.500 -0.093 0.000 2.438 45 R HA 0.283 4.624 4.340 0.000 0.000 0.287 45 R C -0.485 175.792 176.300 -0.039 0.000 1.077 45 R CA -0.302 55.758 56.100 -0.067 0.000 1.034 45 R CB 0.344 30.617 30.300 -0.046 0.000 0.993 45 R HN 0.614 nan 8.270 nan 0.000 0.459 46 N N 1.097 119.779 118.700 -0.030 0.000 2.476 46 N HA 0.068 4.809 4.740 0.000 0.000 0.275 46 N C 0.741 176.243 175.510 -0.013 0.000 1.190 46 N CA -0.055 52.987 53.050 -0.014 0.000 0.977 46 N CB 1.427 39.911 38.487 -0.005 0.000 1.200 46 N HN 0.671 nan 8.380 nan 0.000 0.515 47 T N -1.794 112.756 114.554 -0.006 0.000 2.759 47 T HA -0.219 4.131 4.350 0.000 0.000 0.269 47 T C 1.067 175.760 174.700 -0.012 0.000 1.042 47 T CA 1.394 63.491 62.100 -0.006 0.000 1.140 47 T CB -0.300 68.568 68.868 0.000 0.000 0.864 47 T HN 0.671 nan 8.240 nan 0.000 0.455 48 D N 2.074 122.465 120.400 -0.015 0.000 2.378 48 D HA 0.082 4.723 4.640 0.000 0.000 0.227 48 D C 1.590 177.866 176.300 -0.040 0.000 1.012 48 D CA 0.790 54.773 54.000 -0.027 0.000 0.905 48 D CB -0.967 39.813 40.800 -0.034 0.000 0.895 48 D HN 0.675 nan 8.370 nan 0.000 0.532 49 G N 0.219 109.000 108.800 -0.032 0.000 2.136 49 G HA2 -0.274 3.686 3.960 0.000 0.000 0.242 49 G HA3 -0.274 3.686 3.960 0.000 0.000 0.242 49 G C 0.323 175.201 174.900 -0.037 0.000 0.989 49 G CA 0.569 45.650 45.100 -0.032 0.000 0.682 49 G HN 0.803 nan 8.290 nan 0.000 0.522 50 S N -0.970 114.702 115.700 -0.046 0.000 2.738 50 S HA 0.885 5.355 4.470 0.000 0.000 0.284 50 S C -0.074 174.520 174.600 -0.011 0.000 1.146 50 S CA 0.301 58.480 58.200 -0.035 0.000 0.997 50 S CB 2.341 65.492 63.200 -0.082 0.000 1.081 50 S HN 0.777 nan 8.310 nan 0.000 0.553 51 T N 1.274 115.849 114.554 0.034 0.000 2.893 51 T HA 0.508 4.858 4.350 0.000 0.000 0.293 51 T C -1.676 172.988 174.700 -0.059 0.000 1.027 51 T CA -0.806 61.246 62.100 -0.080 0.000 0.988 51 T CB 1.379 70.126 68.868 -0.202 0.000 1.043 51 T HN 0.610 nan 8.240 nan 0.000 0.461 52 D N 1.302 121.596 120.400 -0.177 0.000 2.210 52 D HA 0.450 5.090 4.640 0.000 0.000 0.249 52 D C -0.875 175.266 176.300 -0.266 0.000 1.062 52 D CA -0.048 53.926 54.000 -0.043 0.000 0.891 52 D CB 1.059 41.877 40.800 0.029 0.000 1.186 52 D HN 0.431 nan 8.370 nan 0.000 0.432 53 Y N -0.230 120.122 120.300 0.087 0.000 2.477 53 Y HA 0.517 5.067 4.550 0.000 0.000 0.347 53 Y C 1.018 176.965 175.900 0.079 0.000 0.981 53 Y CA -0.537 57.608 58.100 0.074 0.000 1.033 53 Y CB 2.195 40.694 38.460 0.066 0.000 1.245 53 Y HN 0.673 nan 8.280 nan 0.000 0.455 54 G N 1.567 110.488 108.800 0.202 0.000 2.725 54 G HA2 -0.277 3.683 3.960 0.000 0.000 0.220 54 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 54 G C 0.493 175.454 174.900 0.102 0.000 1.357 54 G CA -0.166 45.021 45.100 0.146 0.000 0.866 54 G HN 0.917 nan 8.290 nan 0.000 0.548 55 I N -0.288 120.325 120.570 0.073 0.000 2.700 55 I HA 0.070 4.240 4.170 0.000 0.000 0.261 55 I C 1.866 177.992 176.117 0.014 0.000 1.219 55 I CA 1.307 62.632 61.300 0.042 0.000 1.463 55 I CB -0.162 37.840 38.000 0.004 0.000 1.092 55 I HN 0.372 nan 8.210 nan 0.000 0.452 56 L N 0.204 121.454 121.223 0.046 0.000 2.906 56 L HA 0.200 4.540 4.340 0.000 0.000 0.255 56 L C 0.105 177.147 176.870 0.287 0.000 1.166 56 L CA -0.154 54.725 54.840 0.066 0.000 0.977 56 L CB 0.310 42.372 42.059 0.005 0.000 1.313 56 L HN 0.152 nan 8.230 nan 0.000 0.549 57 Q N 0.965 120.897 119.800 0.220 0.000 2.452 57 Q HA -0.176 4.164 4.340 0.000 0.000 0.318 57 Q C -0.221 175.948 176.000 0.282 0.000 1.386 57 Q CA 0.948 56.888 55.803 0.227 0.000 0.872 57 Q CB -1.842 27.015 28.738 0.198 0.000 1.151 57 Q HN 0.475 nan 8.270 nan 0.000 0.417 58 I N 1.029 121.769 120.570 0.282 0.000 2.533 58 I HA 0.005 4.175 4.170 0.000 0.000 0.284 58 I C 1.138 177.438 176.117 0.304 0.000 1.109 58 I CA -0.057 61.381 61.300 0.231 0.000 1.412 58 I CB 0.476 38.585 38.000 0.181 0.000 1.396 58 I HN 0.156 nan 8.210 nan 0.000 0.543 59 N N 3.049 121.941 118.700 0.320 0.000 2.530 59 N HA 0.071 4.811 4.740 0.000 0.000 0.277 59 N C 0.968 176.651 175.510 0.290 0.000 1.168 59 N CA -0.137 53.093 53.050 0.299 0.000 0.979 59 N CB 1.020 39.652 38.487 0.241 0.000 1.141 59 N HN 0.585 nan 8.380 nan 0.000 0.459 60 S N 2.029 117.835 115.700 0.176 0.000 2.528 60 S HA -0.017 4.453 4.470 0.000 0.000 0.219 60 S C 1.739 176.274 174.600 -0.109 0.000 0.985 60 S CA 0.068 58.319 58.200 0.086 0.000 0.914 60 S CB -0.084 63.208 63.200 0.153 0.000 0.776 60 S HN 0.685 nan 8.310 nan 0.000 0.526 61 R N 0.339 120.655 120.500 -0.307 0.000 2.092 61 R HA 0.011 4.351 4.340 0.000 0.000 0.231 61 R C 1.384 177.214 176.300 -0.784 0.000 1.119 61 R CA 1.744 57.438 56.100 -0.677 0.000 0.970 61 R CB -0.191 29.483 30.300 -1.044 0.000 0.864 61 R HN 0.634 nan 8.270 nan 0.000 0.440 62 W N -2.306 118.817 121.300 -0.296 0.000 2.798 62 W HA 0.234 4.895 4.660 0.000 0.000 0.260 62 W C 1.386 177.497 176.519 -0.680 0.000 1.165 62 W CA -0.711 56.209 57.345 -0.709 0.000 1.501 62 W CB -0.307 28.350 29.460 -1.338 0.000 1.023 62 W HN -0.001 nan 8.180 nan 0.000 0.615 63 W N 0.292 121.689 121.300 0.162 0.000 2.683 63 W HA 0.238 4.898 4.660 0.000 0.000 0.267 63 W C 0.881 177.427 176.519 0.044 0.000 1.243 63 W CA 0.178 57.589 57.345 0.110 0.000 1.380 63 W CB -0.257 29.269 29.460 0.109 0.000 1.063 63 W HN -0.269 nan 8.180 nan 0.000 0.599 64 c N -1.096 117.611 118.600 0.178 0.000 3.323 64 c HA 0.653 5.223 4.570 0.000 0.000 0.324 64 c C -0.736 173.343 174.090 -0.019 0.000 1.428 64 c CA -1.352 55.013 56.329 0.060 0.000 1.368 64 c CB 0.999 43.519 42.510 0.016 0.000 1.731 64 c HN 0.165 nan 8.230 nan 0.000 0.455 65 N N 0.594 119.263 118.700 -0.053 0.000 2.444 65 N HA 0.473 5.213 4.740 0.000 0.000 0.262 65 N C -0.116 175.334 175.510 -0.099 0.000 0.974 65 N CA -0.039 52.973 53.050 -0.063 0.000 0.933 65 N CB 1.087 39.549 38.487 -0.042 0.000 1.137 65 N HN 0.868 nan 8.380 nan 0.000 0.498 66 D N 2.372 122.722 120.400 -0.082 0.000 2.469 66 D HA 0.183 4.823 4.640 0.000 0.000 0.213 66 D C 1.050 177.339 176.300 -0.017 0.000 1.135 66 D CA 0.270 54.230 54.000 -0.067 0.000 0.834 66 D CB -0.378 40.404 40.800 -0.031 0.000 1.009 66 D HN 0.699 nan 8.370 nan 0.000 0.507 67 G N 1.772 110.559 108.800 -0.022 0.000 2.166 67 G HA2 -0.384 3.576 3.960 0.000 0.000 0.260 67 G HA3 -0.384 3.576 3.960 0.000 0.000 0.260 67 G C 0.771 175.666 174.900 -0.007 0.000 0.986 67 G CA 0.625 45.715 45.100 -0.015 0.000 0.683 67 G HN 0.614 nan 8.290 nan 0.000 0.527 68 R N -0.994 119.505 120.500 -0.001 0.000 2.590 68 R HA 0.414 4.754 4.340 0.000 0.000 0.410 68 R C -0.214 176.077 176.300 -0.014 0.000 1.010 68 R CA 0.128 56.227 56.100 -0.001 0.000 1.155 68 R CB 0.043 30.351 30.300 0.013 0.000 1.455 68 R HN 0.180 nan 8.270 nan 0.000 0.567 69 T N 2.204 116.739 114.554 -0.031 0.000 2.791 69 T HA 0.253 4.603 4.350 0.000 0.000 0.288 69 T C -1.796 172.855 174.700 -0.081 0.000 0.999 69 T CA -1.633 60.431 62.100 -0.061 0.000 0.952 69 T CB 1.880 70.701 68.868 -0.079 0.000 0.938 69 T HN -0.144 nan 8.240 nan 0.000 0.444 70 P HA -0.188 nan 4.420 nan 0.000 0.218 70 P C 1.169 178.417 177.300 -0.087 0.000 1.132 70 P CA 1.406 64.461 63.100 -0.075 0.000 0.968 70 P CB -0.020 31.632 31.700 -0.078 0.000 0.783 71 G N -1.321 107.402 108.800 -0.129 0.000 4.291 71 G HA2 0.210 4.170 3.960 0.000 0.000 0.304 71 G HA3 0.210 4.170 3.960 0.000 0.000 0.304 71 G C -0.109 174.691 174.900 -0.167 0.000 1.264 71 G CA -0.066 44.959 45.100 -0.126 0.000 1.039 71 G HN 0.319 nan 8.290 nan 0.000 0.578 72 S N -0.342 115.265 115.700 -0.155 0.000 2.593 72 S HA 0.061 4.531 4.470 0.000 0.000 0.300 72 S C 1.599 176.134 174.600 -0.107 0.000 1.267 72 S CA 0.172 58.279 58.200 -0.155 0.000 1.065 72 S CB 0.582 63.720 63.200 -0.103 0.000 0.807 72 S HN 0.574 nan 8.310 nan 0.000 0.499 73 R N 3.136 123.571 120.500 -0.108 0.000 2.254 73 R HA 0.242 4.582 4.340 0.000 0.000 0.193 73 R C 0.586 176.854 176.300 -0.054 0.000 0.929 73 R CA 0.359 56.424 56.100 -0.059 0.000 1.038 73 R CB -0.122 30.166 30.300 -0.019 0.000 1.009 73 R HN 0.936 nan 8.270 nan 0.000 0.512 74 N N 1.144 119.812 118.700 -0.053 0.000 2.688 74 N HA -0.193 4.547 4.740 0.000 0.000 0.258 74 N C 0.220 175.743 175.510 0.022 0.000 1.016 74 N CA -0.330 52.718 53.050 -0.003 0.000 0.747 74 N CB -0.448 38.035 38.487 -0.005 0.000 0.895 74 N HN 0.240 nan 8.380 nan 0.000 0.543 75 L N -0.846 120.387 121.223 0.016 0.000 2.291 75 L HA -0.090 4.250 4.340 0.000 0.000 0.214 75 L C 1.960 178.950 176.870 0.199 0.000 1.120 75 L CA 0.826 55.704 54.840 0.064 0.000 0.799 75 L CB -0.015 41.996 42.059 -0.080 0.000 0.925 75 L HN 0.539 nan 8.230 nan 0.000 0.446 76 c N 0.120 118.876 118.600 0.259 0.000 2.673 76 c HA 0.125 4.695 4.570 0.000 0.000 0.274 76 c C 1.119 175.276 174.090 0.112 0.000 1.276 76 c CA -0.539 55.912 56.329 0.204 0.000 1.701 76 c CB -1.794 40.847 42.510 0.218 0.000 1.836 76 c HN 0.572 nan 8.230 nan 0.000 0.596 77 N N 0.588 119.339 118.700 0.085 0.000 2.727 77 N HA -0.206 4.534 4.740 0.000 0.000 0.249 77 N C -0.738 174.792 175.510 0.035 0.000 1.048 77 N CA 0.680 53.759 53.050 0.048 0.000 0.714 77 N CB -0.603 37.909 38.487 0.042 0.000 0.959 77 N HN 0.459 nan 8.380 nan 0.000 0.544 78 I N 0.035 120.625 120.570 0.033 0.000 2.722 78 I HA 0.400 4.570 4.170 0.000 0.000 0.295 78 I C -2.349 173.759 176.117 -0.014 0.000 1.161 78 I CA -2.168 59.141 61.300 0.014 0.000 1.032 78 I CB 2.256 40.271 38.000 0.026 0.000 1.244 78 I HN -0.193 nan 8.210 nan 0.000 0.421 79 P HA 0.191 nan 4.420 nan 0.000 0.276 79 P C 0.527 177.750 177.300 -0.129 0.000 1.230 79 P CA -0.212 62.844 63.100 -0.073 0.000 0.776 79 P CB 0.558 32.225 31.700 -0.055 0.000 0.888 80 c N 1.308 119.757 118.600 -0.252 0.000 2.410 80 c HA -0.150 4.421 4.570 0.000 0.000 0.281 80 c C 2.742 176.600 174.090 -0.386 0.000 1.318 80 c CA 1.839 57.869 56.329 -0.499 0.000 1.776 80 c CB -1.856 39.979 42.510 -1.124 0.000 1.942 80 c HN 0.696 nan 8.230 nan 0.000 0.508 81 S N 1.901 117.469 115.700 -0.219 0.000 2.399 81 S HA -0.099 4.371 4.470 0.000 0.000 0.231 81 S C 1.928 176.514 174.600 -0.025 0.000 1.022 81 S CA 1.287 59.446 58.200 -0.069 0.000 0.983 81 S CB -0.535 62.648 63.200 -0.030 0.000 0.803 81 S HN 0.651 nan 8.310 nan 0.000 0.480 82 A N 1.451 124.249 122.820 -0.037 0.000 2.125 82 A HA 0.221 4.541 4.320 0.000 0.000 0.219 82 A C 2.021 179.611 177.584 0.010 0.000 1.156 82 A CA 0.907 52.940 52.037 -0.007 0.000 0.671 82 A CB -0.738 18.257 19.000 -0.009 0.000 0.794 82 A HN 0.596 nan 8.150 nan 0.000 0.459 83 L N -1.186 120.043 121.223 0.010 0.000 2.591 83 L HA 0.082 4.422 4.340 0.000 0.000 0.228 83 L C 1.127 178.048 176.870 0.086 0.000 1.133 83 L CA -0.087 54.783 54.840 0.051 0.000 0.880 83 L CB 0.089 42.193 42.059 0.076 0.000 1.033 83 L HN 0.235 nan 8.230 nan 0.000 0.450 84 L N -1.594 119.677 121.223 0.080 0.000 2.766 84 L HA 0.234 4.574 4.340 0.000 0.000 0.242 84 L C 1.210 178.125 176.870 0.075 0.000 1.136 84 L CA 0.439 55.338 54.840 0.099 0.000 0.933 84 L CB 0.189 42.319 42.059 0.117 0.000 1.241 84 L HN -0.017 nan 8.230 nan 0.000 0.522 85 S N -0.764 114.971 115.700 0.060 0.000 2.569 85 S HA 0.008 4.478 4.470 0.000 0.000 0.274 85 S C 1.643 176.284 174.600 0.069 0.000 1.353 85 S CA 0.535 58.767 58.200 0.053 0.000 1.023 85 S CB 0.713 63.939 63.200 0.043 0.000 0.876 85 S HN 0.489 nan 8.310 nan 0.000 0.540 86 S N 1.283 117.018 115.700 0.059 0.000 2.461 86 S HA 0.002 4.472 4.470 0.000 0.000 0.228 86 S C 0.312 174.977 174.600 0.109 0.000 1.005 86 S CA 0.261 58.504 58.200 0.071 0.000 0.942 86 S CB -0.294 62.913 63.200 0.011 0.000 0.776 86 S HN 0.776 nan 8.310 nan 0.000 0.514 87 D N 1.907 122.355 120.400 0.080 0.000 2.316 87 D HA 0.239 4.879 4.640 0.000 0.000 0.245 87 D C 1.028 177.357 176.300 0.048 0.000 1.171 87 D CA -0.643 53.408 54.000 0.085 0.000 0.856 87 D CB 0.585 41.431 40.800 0.076 0.000 1.090 87 D HN 0.388 nan 8.370 nan 0.000 0.476 88 I N 0.718 121.269 120.570 -0.032 0.000 3.444 88 I HA -0.020 4.150 4.170 0.000 0.000 0.287 88 I C 1.242 177.273 176.117 -0.143 0.000 1.302 88 I CA -0.109 61.096 61.300 -0.159 0.000 1.368 88 I CB -0.425 37.358 38.000 -0.362 0.000 1.048 88 I HN 0.166 nan 8.210 nan 0.000 0.487 89 T N 2.195 116.767 114.554 0.030 0.000 2.592 89 T HA -0.328 4.022 4.350 0.000 0.000 0.267 89 T C 2.162 176.876 174.700 0.024 0.000 1.060 89 T CA 2.483 64.661 62.100 0.130 0.000 1.167 89 T CB -0.504 68.444 68.868 0.132 0.000 0.863 89 T HN 0.658 nan 8.240 nan 0.000 0.431 90 A N 1.124 123.950 122.820 0.010 0.000 1.883 90 A HA -0.127 4.193 4.320 0.000 0.000 0.217 90 A C 2.670 180.243 177.584 -0.019 0.000 1.186 90 A CA 2.225 54.262 52.037 0.000 0.000 0.624 90 A CB -1.085 17.922 19.000 0.011 0.000 0.822 90 A HN 0.444 nan 8.150 nan 0.000 0.444 91 S N -0.612 115.069 115.700 -0.032 0.000 2.359 91 S HA -0.155 4.315 4.470 0.000 0.000 0.224 91 S C 1.918 176.453 174.600 -0.110 0.000 1.035 91 S CA 1.560 59.733 58.200 -0.045 0.000 1.018 91 S CB -0.492 62.676 63.200 -0.052 0.000 0.876 91 S HN 0.350 nan 8.310 nan 0.000 0.448 92 V N 2.734 122.547 119.914 -0.168 0.000 2.343 92 V HA -0.161 3.959 4.120 0.000 0.000 0.247 92 V C 2.107 178.052 176.094 -0.249 0.000 1.051 92 V CA 1.582 63.721 62.300 -0.268 0.000 1.036 92 V CB -0.792 30.876 31.823 -0.257 0.000 0.654 92 V HN 0.415 nan 8.190 nan 0.000 0.451 93 N N -0.535 118.081 118.700 -0.140 0.000 2.084 93 N HA -0.179 4.562 4.740 0.000 0.000 0.190 93 N C 1.865 177.321 175.510 -0.090 0.000 1.030 93 N CA 1.801 54.784 53.050 -0.112 0.000 0.849 93 N CB -0.939 37.519 38.487 -0.048 0.000 1.012 93 N HN 0.538 nan 8.380 nan 0.000 0.423 94 c N 0.981 119.546 118.600 -0.059 0.000 2.446 94 c HA 0.145 4.715 4.570 0.000 0.000 0.277 94 c C 2.761 176.793 174.090 -0.096 0.000 1.275 94 c CA 0.968 57.275 56.329 -0.037 0.000 1.727 94 c CB -1.247 41.267 42.510 0.008 0.000 2.010 94 c HN 0.472 nan 8.230 nan 0.000 0.486 95 A N 0.075 122.856 122.820 -0.065 0.000 1.978 95 A HA -0.197 4.123 4.320 0.000 0.000 0.220 95 A C 2.205 179.791 177.584 0.004 0.000 1.170 95 A CA 1.834 53.912 52.037 0.068 0.000 0.636 95 A CB -0.567 18.453 19.000 0.033 0.000 0.810 95 A HN 0.765 nan 8.150 nan 0.000 0.448 96 K N -0.473 119.811 120.400 -0.193 0.000 2.057 96 K HA -0.159 4.161 4.320 0.000 0.000 0.207 96 K C 2.224 178.861 176.600 0.063 0.000 1.049 96 K CA 1.667 57.821 56.287 -0.222 0.000 0.931 96 K CB -0.139 32.068 32.500 -0.488 0.000 0.714 96 K HN 0.527 nan 8.250 nan 0.000 0.440 97 K N 1.335 121.747 120.400 0.020 0.000 2.026 97 K HA -0.131 4.189 4.320 0.000 0.000 0.208 97 K C 2.016 178.627 176.600 0.018 0.000 1.048 97 K CA 1.291 57.623 56.287 0.074 0.000 0.929 97 K CB -0.111 32.452 32.500 0.105 0.000 0.713 97 K HN 0.023 nan 8.250 nan 0.000 0.439 98 I N 0.573 121.001 120.570 -0.237 0.000 2.151 98 I HA -0.287 3.884 4.170 0.000 0.000 0.243 98 I C 2.276 178.327 176.117 -0.112 0.000 1.080 98 I CA 1.235 62.237 61.300 -0.497 0.000 1.339 98 I CB -0.278 37.163 38.000 -0.931 0.000 1.039 98 I HN 0.106 nan 8.210 nan 0.000 0.409 99 V N -0.332 119.642 119.914 0.101 0.000 3.380 99 V HA -0.119 4.001 4.120 0.000 0.000 0.268 99 V C 2.054 178.285 176.094 0.229 0.000 1.168 99 V CA 1.609 64.039 62.300 0.216 0.000 1.156 99 V CB -0.061 32.012 31.823 0.417 0.000 0.785 99 V HN 0.344 nan 8.190 nan 0.000 0.487 100 S N -0.420 115.401 115.700 0.202 0.000 2.562 100 S HA 0.024 4.494 4.470 0.000 0.000 0.221 100 S C 0.806 175.475 174.600 0.115 0.000 0.975 100 S CA 0.038 58.339 58.200 0.169 0.000 0.918 100 S CB -0.248 63.057 63.200 0.175 0.000 0.772 100 S HN 0.788 nan 8.310 nan 0.000 0.531 101 D N 0.648 121.111 120.400 0.106 0.000 2.344 101 D HA 0.138 4.778 4.640 0.000 0.000 0.244 101 D C 1.431 177.772 176.300 0.068 0.000 1.134 101 D CA 0.061 54.108 54.000 0.079 0.000 0.930 101 D CB 1.400 42.250 40.800 0.083 0.000 1.175 101 D HN 0.187 nan 8.370 nan 0.000 0.437 102 G N 2.513 111.341 108.800 0.047 0.000 2.485 102 G HA2 -0.284 3.676 3.960 0.000 0.000 0.221 102 G HA3 -0.284 3.676 3.960 0.000 0.000 0.221 102 G C 1.292 176.225 174.900 0.055 0.000 1.115 102 G CA 0.266 45.393 45.100 0.045 0.000 0.751 102 G HN 0.554 nan 8.290 nan 0.000 0.567 103 N N 1.242 119.967 118.700 0.042 0.000 2.453 103 N HA -0.002 4.738 4.740 0.000 0.000 0.183 103 N C 1.917 177.469 175.510 0.070 0.000 1.041 103 N CA 0.951 54.028 53.050 0.045 0.000 0.900 103 N CB -0.205 38.286 38.487 0.007 0.000 0.961 103 N HN 0.446 nan 8.380 nan 0.000 0.443 104 G N 1.649 110.503 108.800 0.090 0.000 2.614 104 G HA2 -0.363 3.597 3.960 0.000 0.000 0.303 104 G HA3 -0.363 3.597 3.960 0.000 0.000 0.303 104 G C 0.809 175.662 174.900 -0.079 0.000 1.270 104 G CA 0.531 45.707 45.100 0.127 0.000 0.988 104 G HN 0.281 nan 8.290 nan 0.000 0.551 105 M N 1.708 121.061 119.600 -0.411 0.000 2.659 105 M HA 0.026 4.506 4.480 0.000 0.000 0.243 105 M C 1.958 178.139 176.300 -0.197 0.000 1.111 105 M CA 0.513 55.391 55.300 -0.703 0.000 1.070 105 M CB -0.391 30.883 32.600 -2.210 0.000 1.525 105 M HN 0.465 nan 8.290 nan 0.000 0.517 106 N N 0.952 119.683 118.700 0.052 0.000 2.520 106 N HA -0.064 4.676 4.740 0.000 0.000 0.185 106 N C 1.647 177.223 175.510 0.110 0.000 1.068 106 N CA 0.915 54.111 53.050 0.242 0.000 0.911 106 N CB 0.012 38.624 38.487 0.208 0.000 0.961 106 N HN 0.352 nan 8.380 nan 0.000 0.446 107 A N 0.643 123.420 122.820 -0.071 0.000 2.032 107 A HA -0.136 4.184 4.320 0.000 0.000 0.221 107 A C 0.707 178.122 177.584 -0.283 0.000 1.165 107 A CA 0.757 52.621 52.037 -0.288 0.000 0.645 107 A CB -0.258 18.328 19.000 -0.691 0.000 0.807 107 A HN 0.319 nan 8.150 nan 0.000 0.453 108 W N 0.143 121.462 121.300 0.032 0.000 2.283 108 W HA 0.399 5.059 4.660 -0.000 0.000 0.317 108 W C 0.694 177.300 176.519 0.146 0.000 1.042 108 W CA -0.949 56.441 57.345 0.075 0.000 1.348 108 W CB 0.978 30.456 29.460 0.031 0.000 1.216 108 W HN -0.011 nan 8.180 nan 0.000 0.404 109 V N 3.875 123.950 119.914 0.268 0.000 2.282 109 V HA -0.363 3.757 4.120 0.000 0.000 0.249 109 V C 2.367 178.560 176.094 0.164 0.000 1.057 109 V CA 2.827 65.237 62.300 0.182 0.000 1.032 109 V CB -1.130 30.766 31.823 0.122 0.000 0.645 109 V HN 0.701 nan 8.190 nan 0.000 0.447 110 A N -1.062 121.871 122.820 0.189 0.000 1.940 110 A HA -0.307 4.013 4.320 0.000 0.000 0.219 110 A C 1.951 179.588 177.584 0.088 0.000 1.176 110 A CA 2.212 54.321 52.037 0.120 0.000 0.631 110 A CB -0.929 18.170 19.000 0.165 0.000 0.814 110 A HN 0.769 nan 8.150 nan 0.000 0.446 111 W N 0.284 121.594 121.300 0.018 0.000 2.378 111 W HA -0.133 4.527 4.660 -0.000 0.000 0.313 111 W C 2.393 178.883 176.519 -0.049 0.000 1.197 111 W CA 1.886 59.198 57.345 -0.056 0.000 1.304 111 W CB -0.264 29.145 29.460 -0.086 0.000 1.148 111 W HN 0.254 nan 8.180 nan 0.000 0.494 112 R N 0.089 120.649 120.500 0.100 0.000 2.127 112 R HA -0.192 4.148 4.340 0.000 0.000 0.238 112 R C 1.738 177.906 176.300 -0.220 0.000 1.134 112 R CA 2.102 58.141 56.100 -0.101 0.000 0.975 112 R CB -0.539 29.839 30.300 0.130 0.000 0.865 112 R HN 0.405 nan 8.270 nan 0.000 0.447 113 N N -1.197 117.403 118.700 -0.166 0.000 2.409 113 N HA 0.022 4.762 4.740 0.000 0.000 0.174 113 N C 0.959 176.298 175.510 -0.284 0.000 1.037 113 N CA 0.215 53.155 53.050 -0.184 0.000 0.898 113 N CB 0.462 38.882 38.487 -0.112 0.000 1.010 113 N HN 0.017 nan 8.380 nan 0.000 0.445 114 R N -0.966 119.300 120.500 -0.391 0.000 2.517 114 R HA 0.311 4.651 4.340 0.000 0.000 0.265 114 R C 0.729 176.749 176.300 -0.466 0.000 0.921 114 R CA 0.195 55.973 56.100 -0.537 0.000 1.054 114 R CB 0.095 29.788 30.300 -1.012 0.000 1.340 114 R HN 0.234 nan 8.270 nan 0.000 0.551 115 c N 0.668 118.960 118.600 -0.514 0.000 2.341 115 c HA 0.237 4.807 4.570 0.000 0.000 0.372 115 c C 1.207 174.934 174.090 -0.605 0.000 1.430 115 c CA -0.390 55.646 56.329 -0.488 0.000 2.316 115 c CB 0.179 42.360 42.510 -0.548 0.000 2.416 115 c HN 0.225 nan 8.230 nan 0.000 0.583 116 K N 1.434 121.170 120.400 -1.107 0.000 2.437 116 K HA 0.275 4.595 4.320 0.000 0.000 0.277 116 K C 0.970 177.332 176.600 -0.397 0.000 1.073 116 K CA 1.237 56.978 56.287 -0.910 0.000 1.105 116 K CB -0.431 31.377 32.500 -1.153 0.000 0.881 116 K HN 0.756 nan 8.250 nan 0.000 0.475 117 G N 2.541 111.215 108.800 -0.210 0.000 2.157 117 G HA2 -0.267 3.693 3.960 0.000 0.000 0.239 117 G HA3 -0.267 3.693 3.960 0.000 0.000 0.239 117 G C 0.114 174.967 174.900 -0.079 0.000 0.982 117 G CA 0.446 45.479 45.100 -0.112 0.000 0.650 117 G HN 0.839 nan 8.290 nan 0.000 0.527 118 T N -2.262 112.248 114.554 -0.074 0.000 2.937 118 T HA 0.572 4.923 4.350 0.000 0.000 0.283 118 T C -0.208 174.519 174.700 0.046 0.000 1.012 118 T CA 0.248 62.342 62.100 -0.009 0.000 0.997 118 T CB 2.139 71.015 68.868 0.012 0.000 1.136 118 T HN 0.181 nan 8.240 nan 0.000 0.551 119 D N 1.072 121.511 120.400 0.067 0.000 2.435 119 D HA 0.196 4.837 4.640 0.000 0.000 0.230 119 D C 1.439 177.836 176.300 0.161 0.000 1.215 119 D CA -0.435 53.615 54.000 0.083 0.000 0.947 119 D CB 0.021 40.848 40.800 0.044 0.000 1.048 119 D HN 0.510 nan 8.370 nan 0.000 0.512 120 V N 1.521 121.558 119.914 0.205 0.000 3.129 120 V HA -0.067 4.053 4.120 0.000 0.000 0.259 120 V C 2.010 178.302 176.094 0.329 0.000 1.116 120 V CA 0.764 63.270 62.300 0.343 0.000 1.127 120 V CB -0.712 31.272 31.823 0.268 0.000 0.742 120 V HN 0.365 nan 8.190 nan 0.000 0.474 121 Q N 1.199 121.119 119.800 0.201 0.000 2.291 121 Q HA 0.017 4.357 4.340 0.000 0.000 0.206 121 Q C 2.211 178.295 176.000 0.139 0.000 0.976 121 Q CA 1.691 57.591 55.803 0.163 0.000 0.875 121 Q CB -0.614 28.188 28.738 0.107 0.000 0.927 121 Q HN 0.745 nan 8.270 nan 0.000 0.450 122 A N -0.461 122.414 122.820 0.093 0.000 1.958 122 A HA -0.214 4.106 4.320 0.000 0.000 0.221 122 A C 1.504 179.052 177.584 -0.060 0.000 1.178 122 A CA 1.570 53.584 52.037 -0.039 0.000 0.642 122 A CB -1.201 17.705 19.000 -0.157 0.000 0.816 122 A HN 0.682 nan 8.150 nan 0.000 0.453 123 W N -0.031 121.316 121.300 0.080 0.000 2.611 123 W HA 0.075 4.735 4.660 -0.000 0.000 0.251 123 W C 1.548 178.107 176.519 0.067 0.000 1.265 123 W CA 0.916 58.316 57.345 0.091 0.000 1.295 123 W CB -0.218 29.316 29.460 0.123 0.000 1.129 123 W HN 0.549 nan 8.180 nan 0.000 0.630 124 I N -2.813 117.896 120.570 0.232 0.000 4.009 124 I HA 0.362 4.532 4.170 0.000 0.000 0.331 124 I C 0.688 176.856 176.117 0.085 0.000 1.462 124 I CA -0.552 60.837 61.300 0.147 0.000 1.117 124 I CB -0.166 37.917 38.000 0.138 0.000 1.091 124 I HN -0.345 nan 8.210 nan 0.000 0.410 125 R N 1.776 122.311 120.500 0.058 0.000 2.340 125 R HA 0.488 4.828 4.340 0.000 0.000 0.300 125 R C 1.125 177.434 176.300 0.015 0.000 1.069 125 R CA 1.053 57.168 56.100 0.026 0.000 0.984 125 R CB 0.974 31.275 30.300 0.001 0.000 1.003 125 R HN 0.527 nan 8.270 nan 0.000 0.459 126 G N 2.034 110.843 108.800 0.015 0.000 2.213 126 G HA2 -0.268 3.692 3.960 0.000 0.000 0.236 126 G HA3 -0.268 3.692 3.960 0.000 0.000 0.236 126 G C -0.038 174.873 174.900 0.018 0.000 0.991 126 G CA -0.144 44.962 45.100 0.011 0.000 0.629 126 G HN 0.634 nan 8.290 nan 0.000 0.517 127 c N 3.173 121.789 118.600 0.026 0.000 2.452 127 c HA 0.610 5.180 4.570 0.000 0.000 0.379 127 c C 0.936 175.040 174.090 0.024 0.000 1.275 127 c CA -1.129 55.216 56.329 0.027 0.000 2.056 127 c CB 0.671 43.201 42.510 0.034 0.000 2.506 127 c HN 0.442 nan 8.230 nan 0.000 0.560 128 R N 3.885 124.397 120.500 0.020 0.000 2.351 128 R HA 0.316 4.657 4.340 0.000 0.000 0.321 128 R C -0.434 175.878 176.300 0.020 0.000 1.182 128 R CA 0.309 56.419 56.100 0.018 0.000 1.011 128 R CB -0.420 29.889 30.300 0.014 0.000 1.048 128 R HN 0.679 nan 8.270 nan 0.000 0.490 129 L N 0.000 121.237 121.223 0.023 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.855 54.840 0.025 0.000 0.813 129 L CB 0.000 42.078 42.059 0.033 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502