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 1ljk_1_B 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 0.000 176.620 176.600 0.033 0.000 0.988 1 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 1 K CB 0.000 32.416 32.500 -0.141 0.000 1.064 2 V N 4.545 124.454 119.914 -0.008 0.000 2.334 2 V HA 0.437 4.557 4.120 -0.000 0.000 0.281 2 V C -0.424 175.688 176.094 0.031 0.000 1.016 2 V CA -0.616 61.741 62.300 0.095 0.000 0.832 2 V CB 0.494 32.370 31.823 0.088 0.000 0.999 2 V HN 0.555 nan 8.190 nan 0.000 0.439 3 F N 2.500 122.466 119.950 0.026 0.000 2.410 3 F HA 0.583 5.109 4.527 -0.001 0.000 0.334 3 F C 1.289 176.973 175.800 -0.193 0.000 1.134 3 F CA 0.443 58.389 58.000 -0.091 0.000 1.227 3 F CB 0.824 39.728 39.000 -0.160 0.000 1.194 3 F HN 0.537 nan 8.300 nan 0.000 0.571 4 G N 1.437 110.225 108.800 -0.019 0.000 2.476 4 G HA2 0.266 4.225 3.960 -0.000 0.000 0.286 4 G HA3 0.266 4.225 3.960 -0.000 0.000 0.286 4 G C 0.696 175.414 174.900 -0.303 0.000 1.177 4 G CA -0.599 44.437 45.100 -0.107 0.000 0.870 4 G HN 0.755 nan 8.290 nan 0.000 0.528 5 R N 0.154 120.454 120.500 -0.334 0.000 2.097 5 R HA -0.153 4.186 4.340 -0.000 0.000 0.236 5 R C 2.324 178.519 176.300 -0.175 0.000 1.135 5 R CA 2.352 58.232 56.100 -0.368 0.000 0.934 5 R CB -0.663 29.640 30.300 0.006 0.000 0.846 5 R HN 0.534 nan 8.270 nan 0.000 0.431 6 c N 0.526 119.088 118.600 -0.062 0.000 2.448 6 c HA 0.001 4.570 4.570 -0.000 0.000 0.280 6 c C 2.472 176.554 174.090 -0.013 0.000 1.398 6 c CA 0.521 56.840 56.329 -0.017 0.000 1.774 6 c CB -0.766 41.746 42.510 0.004 0.000 1.888 6 c HN 0.652 nan 8.230 nan 0.000 0.519 7 E N 0.663 120.859 120.200 -0.007 0.000 2.072 7 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 7 E C 2.180 178.844 176.600 0.107 0.000 0.985 7 E CA 0.839 57.284 56.400 0.074 0.000 0.801 7 E CB -0.185 29.583 29.700 0.114 0.000 0.750 7 E HN 0.613 nan 8.360 nan 0.000 0.452 8 L N 0.397 121.620 121.223 -0.001 0.000 2.056 8 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 8 L C 2.541 179.314 176.870 -0.160 0.000 1.078 8 L CA 1.329 56.021 54.840 -0.247 0.000 0.749 8 L CB -0.475 41.314 42.059 -0.450 0.000 0.901 8 L HN 0.240 nan 8.230 nan 0.000 0.433 9 A N -0.094 122.675 122.820 -0.086 0.000 1.908 9 A HA -0.242 4.077 4.320 -0.000 0.000 0.218 9 A C 2.434 180.012 177.584 -0.009 0.000 1.181 9 A CA 1.901 53.927 52.037 -0.019 0.000 0.627 9 A CB -0.814 18.203 19.000 0.027 0.000 0.818 9 A HN 0.555 nan 8.150 nan 0.000 0.445 10 A N -0.283 122.538 122.820 0.001 0.000 1.902 10 A HA 0.155 4.475 4.320 -0.000 0.000 0.217 10 A C 2.519 180.113 177.584 0.016 0.000 1.181 10 A CA 2.181 54.227 52.037 0.014 0.000 0.623 10 A CB -1.033 17.982 19.000 0.025 0.000 0.818 10 A HN 1.097 nan 8.150 nan 0.000 0.443 11 A N -0.575 122.259 122.820 0.022 0.000 1.902 11 A HA -0.102 4.217 4.320 -0.000 0.000 0.217 11 A C 2.255 179.881 177.584 0.070 0.000 1.181 11 A CA 1.801 53.874 52.037 0.060 0.000 0.623 11 A CB -0.527 18.493 19.000 0.033 0.000 0.818 11 A HN 0.535 nan 8.150 nan 0.000 0.443 12 M N -1.013 118.555 119.600 -0.054 0.000 2.229 12 M HA -0.100 4.380 4.480 -0.000 0.000 0.264 12 M C 2.227 178.487 176.300 -0.065 0.000 1.063 12 M CA 1.735 56.971 55.300 -0.106 0.000 1.114 12 M CB -0.253 32.245 32.600 -0.172 0.000 1.387 12 M HN 0.447 nan 8.290 nan 0.000 0.420 13 K N 0.671 121.052 120.400 -0.031 0.000 2.057 13 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 13 K C 2.031 178.609 176.600 -0.036 0.000 1.049 13 K CA 1.300 57.573 56.287 -0.022 0.000 0.931 13 K CB 0.048 32.548 32.500 0.000 0.000 0.714 13 K HN 0.232 nan 8.250 nan 0.000 0.440 14 R N -0.568 119.909 120.500 -0.039 0.000 2.120 14 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 14 R C 1.230 177.397 176.300 -0.221 0.000 1.123 14 R CA 1.397 57.425 56.100 -0.119 0.000 0.975 14 R CB -0.249 29.965 30.300 -0.144 0.000 0.866 14 R HN 0.390 nan 8.270 nan 0.000 0.446 15 H N -1.042 117.955 119.070 -0.121 0.000 2.538 15 H HA 0.183 4.739 4.556 -0.001 0.000 0.286 15 H C 0.774 175.987 175.328 -0.191 0.000 1.035 15 H CA 0.521 56.476 56.048 -0.155 0.000 1.169 15 H CB 0.504 30.150 29.762 -0.193 0.000 1.417 15 H HN 0.393 nan 8.280 nan 0.000 0.567 16 G N 0.875 109.628 108.800 -0.078 0.000 2.246 16 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.273 16 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.273 16 G C 0.768 175.589 174.900 -0.132 0.000 1.055 16 G CA 0.441 45.495 45.100 -0.077 0.000 0.851 16 G HN 0.390 nan 8.290 nan 0.000 0.500 17 L N 0.151 121.247 121.223 -0.212 0.000 2.529 17 L HA 0.357 4.696 4.340 -0.000 0.000 0.223 17 L C 1.202 177.993 176.870 -0.132 0.000 1.113 17 L CA 0.474 55.074 54.840 -0.400 0.000 0.861 17 L CB 0.200 41.798 42.059 -0.768 0.000 1.012 17 L HN 0.297 nan 8.230 nan 0.000 0.461 18 D N 0.212 120.615 120.400 0.005 0.000 2.363 18 D HA 0.010 4.650 4.640 -0.000 0.000 0.263 18 D C 0.542 176.951 176.300 0.183 0.000 1.258 18 D CA 0.542 54.619 54.000 0.129 0.000 0.907 18 D CB 0.033 40.886 40.800 0.087 0.000 1.107 18 D HN 0.201 nan 8.370 nan 0.000 0.495 19 N N 1.778 120.645 118.700 0.278 0.000 2.850 19 N HA -0.293 4.447 4.740 -0.000 0.000 0.249 19 N C -0.957 174.702 175.510 0.248 0.000 1.060 19 N CA 0.380 53.570 53.050 0.234 0.000 0.825 19 N CB -1.800 36.763 38.487 0.126 0.000 1.132 19 N HN 0.479 nan 8.380 nan 0.000 0.564 20 Y N 2.068 122.496 120.300 0.213 0.000 2.650 20 Y HA 0.089 4.639 4.550 -0.001 0.000 0.331 20 Y C 1.028 177.094 175.900 0.276 0.000 1.165 20 Y CA 0.401 58.600 58.100 0.165 0.000 1.473 20 Y CB 0.229 38.721 38.460 0.053 0.000 1.224 20 Y HN 0.115 nan 8.280 nan 0.000 0.533 21 R N 4.017 124.329 120.500 -0.313 0.000 3.525 21 R HA -0.232 4.108 4.340 -0.000 0.000 0.276 21 R C 1.012 177.272 176.300 -0.067 0.000 1.116 21 R CA 0.842 56.831 56.100 -0.184 0.000 0.745 21 R CB -2.119 28.105 30.300 -0.127 0.000 1.185 21 R HN 1.340 nan 8.270 nan 0.000 0.454 22 G N -1.436 107.320 108.800 -0.073 0.000 2.179 22 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.260 22 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.260 22 G C -0.239 174.510 174.900 -0.252 0.000 0.977 22 G CA 0.473 45.467 45.100 -0.178 0.000 0.641 22 G HN 0.388 nan 8.290 nan 0.000 0.533 23 Y N 2.402 122.768 120.300 0.111 0.000 2.385 23 Y HA 0.540 5.089 4.550 -0.000 0.000 0.341 23 Y C 1.190 177.218 175.900 0.214 0.000 0.965 23 Y CA -0.414 57.735 58.100 0.082 0.000 1.180 23 Y CB 1.153 39.561 38.460 -0.086 0.000 1.139 23 Y HN 0.386 nan 8.280 nan 0.000 0.502 24 S N 2.601 118.453 115.700 0.253 0.000 2.576 24 S HA -0.027 4.443 4.470 -0.000 0.000 0.272 24 S C 1.225 176.027 174.600 0.336 0.000 1.352 24 S CA -0.731 57.618 58.200 0.248 0.000 1.021 24 S CB 0.725 64.028 63.200 0.171 0.000 0.887 24 S HN 0.757 nan 8.310 nan 0.000 0.542 25 L N 3.112 124.522 121.223 0.313 0.000 2.081 25 L HA 0.039 4.379 4.340 -0.000 0.000 0.212 25 L C 2.409 179.457 176.870 0.297 0.000 1.080 25 L CA 2.496 57.536 54.840 0.334 0.000 0.754 25 L CB -1.653 40.524 42.059 0.197 0.000 0.893 25 L HN 1.015 nan 8.230 nan 0.000 0.433 26 G N -0.705 108.242 108.800 0.245 0.000 2.469 26 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.220 26 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.220 26 G C 1.509 176.532 174.900 0.204 0.000 1.136 26 G CA 0.905 46.163 45.100 0.263 0.000 0.759 26 G HN 0.505 nan 8.290 nan 0.000 0.562 27 N N 0.317 119.101 118.700 0.140 0.000 2.104 27 N HA -0.124 4.615 4.740 -0.000 0.000 0.190 27 N C 2.005 177.399 175.510 -0.194 0.000 1.024 27 N CA 1.370 54.438 53.050 0.031 0.000 0.853 27 N CB -0.341 38.069 38.487 -0.127 0.000 1.008 27 N HN 0.613 nan 8.380 nan 0.000 0.424 28 W N 1.138 122.390 121.300 -0.080 0.000 2.388 28 W HA -0.032 4.628 4.660 -0.001 0.000 0.294 28 W C 2.379 178.784 176.519 -0.191 0.000 1.212 28 W CA 0.061 57.270 57.345 -0.228 0.000 1.271 28 W CB -0.767 28.566 29.460 -0.212 0.000 1.126 28 W HN -0.190 nan 8.180 nan 0.000 0.535 29 V N -0.330 119.650 119.914 0.109 0.000 2.307 29 V HA -0.336 3.784 4.120 -0.000 0.000 0.245 29 V C 2.208 178.182 176.094 -0.200 0.000 1.045 29 V CA 1.790 64.131 62.300 0.068 0.000 1.024 29 V CB -1.213 30.717 31.823 0.178 0.000 0.651 29 V HN 0.429 nan 8.190 nan 0.000 0.449 30 c N 0.338 118.678 118.600 -0.433 0.000 2.413 30 c HA -0.124 4.445 4.570 -0.000 0.000 0.276 30 c C 3.068 176.892 174.090 -0.444 0.000 1.248 30 c CA 0.894 56.678 56.329 -0.909 0.000 1.742 30 c CB -1.234 40.894 42.510 -0.637 0.000 2.017 30 c HN 0.588 nan 8.230 nan 0.000 0.481 31 A N 0.398 123.107 122.820 -0.184 0.000 1.877 31 A HA 0.085 4.405 4.320 -0.000 0.000 0.216 31 A C 2.503 179.960 177.584 -0.211 0.000 1.186 31 A CA 2.300 54.262 52.037 -0.124 0.000 0.620 31 A CB -1.269 17.529 19.000 -0.336 0.000 0.822 31 A HN 0.851 nan 8.150 nan 0.000 0.443 32 A N -0.112 122.568 122.820 -0.232 0.000 1.933 32 A HA -0.173 4.146 4.320 -0.000 0.000 0.218 32 A C 2.057 179.372 177.584 -0.449 0.000 1.175 32 A CA 2.464 54.386 52.037 -0.191 0.000 0.628 32 A CB -0.428 18.574 19.000 0.003 0.000 0.814 32 A HN 0.494 nan 8.150 nan 0.000 0.444 33 K N -0.530 119.364 120.400 -0.844 0.000 2.032 33 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 33 K C 1.206 177.213 176.600 -0.988 0.000 1.048 33 K CA 1.950 57.352 56.287 -1.475 0.000 0.927 33 K CB -0.623 30.799 32.500 -1.797 0.000 0.712 33 K HN 0.377 nan 8.250 nan 0.000 0.441 34 F N 0.847 120.551 119.950 -0.410 0.000 2.664 34 F HA 0.182 4.708 4.527 -0.001 0.000 0.296 34 F C 2.011 177.730 175.800 -0.135 0.000 1.125 34 F CA 0.359 58.221 58.000 -0.230 0.000 1.444 34 F CB 0.085 38.975 39.000 -0.184 0.000 1.114 34 F HN 0.060 nan 8.300 nan 0.000 0.576 35 E N -0.226 119.975 120.200 0.002 0.000 2.086 35 E HA -0.039 4.311 4.350 -0.000 0.000 0.190 35 E C 1.858 178.463 176.600 0.008 0.000 0.975 35 E CA 1.542 57.971 56.400 0.048 0.000 0.813 35 E CB -0.194 29.552 29.700 0.078 0.000 0.768 35 E HN 0.368 nan 8.360 nan 0.000 0.457 36 S N -0.721 114.941 115.700 -0.064 0.000 2.817 36 S HA 0.116 4.585 4.470 -0.000 0.000 0.262 36 S C 0.338 174.883 174.600 -0.093 0.000 1.051 36 S CA 0.021 58.197 58.200 -0.041 0.000 1.185 36 S CB 0.181 63.387 63.200 0.010 0.000 1.152 36 S HN 0.048 nan 8.310 nan 0.000 0.653 37 N N 1.289 119.836 118.700 -0.255 0.000 2.740 37 N HA -0.216 4.523 4.740 -0.000 0.000 0.248 37 N C -0.521 174.881 175.510 -0.180 0.000 1.062 37 N CA 0.859 53.703 53.050 -0.342 0.000 0.704 37 N CB -2.378 36.029 38.487 -0.134 0.000 0.968 37 N HN 0.585 nan 8.380 nan 0.000 0.547 38 F N -3.536 116.393 119.950 -0.035 0.000 3.057 38 F HA -0.271 4.256 4.527 -0.001 0.000 0.287 38 F C 0.786 176.651 175.800 0.107 0.000 0.834 38 F CA 0.662 58.679 58.000 0.028 0.000 1.147 38 F CB -1.969 37.071 39.000 0.067 0.000 1.245 38 F HN 0.392 nan 8.300 nan 0.000 0.509 39 N N 0.735 119.558 118.700 0.205 0.000 2.437 39 N HA 0.267 5.006 4.740 -0.000 0.000 0.259 39 N C 1.197 176.803 175.510 0.160 0.000 0.983 39 N CA 0.579 53.733 53.050 0.173 0.000 0.937 39 N CB 1.309 39.857 38.487 0.102 0.000 1.122 39 N HN 0.201 nan 8.380 nan 0.000 0.499 40 T N 0.582 115.255 114.554 0.198 0.000 2.962 40 T HA -0.106 4.243 4.350 -0.000 0.000 0.270 40 T C 0.933 175.708 174.700 0.124 0.000 1.088 40 T CA 1.179 63.381 62.100 0.170 0.000 1.127 40 T CB 0.006 69.000 68.868 0.210 0.000 0.883 40 T HN 0.554 nan 8.240 nan 0.000 0.493 41 Q N 0.759 120.621 119.800 0.103 0.000 2.280 41 Q HA 0.481 4.821 4.340 -0.000 0.000 0.201 41 Q C 0.629 176.669 176.000 0.066 0.000 0.890 41 Q CA -0.257 55.597 55.803 0.086 0.000 0.947 41 Q CB 0.375 29.154 28.738 0.069 0.000 1.081 41 Q HN 0.675 nan 8.270 nan 0.000 0.502 42 A N 1.986 124.843 122.820 0.062 0.000 2.511 42 A HA 0.298 4.617 4.320 -0.000 0.000 0.242 42 A C 0.455 178.040 177.584 0.003 0.000 1.069 42 A CA 0.355 52.412 52.037 0.033 0.000 0.763 42 A CB 0.132 19.154 19.000 0.036 0.000 1.001 42 A HN 0.231 nan 8.150 nan 0.000 0.498 43 T N 0.177 114.702 114.554 -0.048 0.000 2.916 43 T HA 0.593 4.943 4.350 -0.000 0.000 0.305 43 T C -0.994 173.626 174.700 -0.133 0.000 1.119 43 T CA -0.915 61.091 62.100 -0.157 0.000 1.008 43 T CB 1.601 70.337 68.868 -0.220 0.000 1.129 43 T HN 0.682 nan 8.240 nan 0.000 0.480 44 N N 1.647 120.244 118.700 -0.171 0.000 2.480 44 N HA 0.214 4.954 4.740 -0.000 0.000 0.289 44 N C -1.076 174.367 175.510 -0.110 0.000 1.073 44 N CA -0.576 52.414 53.050 -0.100 0.000 0.885 44 N CB 1.829 40.290 38.487 -0.044 0.000 1.421 44 N HN 0.520 nan 8.380 nan 0.000 0.503 45 R N 3.346 123.795 120.500 -0.085 0.000 2.267 45 R HA 0.272 4.612 4.340 -0.000 0.000 0.319 45 R C -0.664 175.618 176.300 -0.030 0.000 1.067 45 R CA -0.121 55.942 56.100 -0.062 0.000 0.936 45 R CB -0.040 30.230 30.300 -0.049 0.000 1.006 45 R HN 0.643 nan 8.270 nan 0.000 0.452 46 N N 1.053 119.743 118.700 -0.017 0.000 2.476 46 N HA 0.061 4.801 4.740 -0.000 0.000 0.275 46 N C 0.937 176.445 175.510 -0.003 0.000 1.190 46 N CA 0.017 53.066 53.050 -0.003 0.000 0.977 46 N CB 1.443 39.935 38.487 0.010 0.000 1.200 46 N HN 0.545 nan 8.380 nan 0.000 0.515 47 T N -2.804 111.750 114.554 -0.000 0.000 3.007 47 T HA -0.146 4.204 4.350 -0.000 0.000 0.270 47 T C 0.844 175.542 174.700 -0.004 0.000 1.107 47 T CA 0.844 62.943 62.100 -0.002 0.000 1.118 47 T CB -0.163 68.705 68.868 0.001 0.000 0.889 47 T HN 0.589 nan 8.240 nan 0.000 0.506 48 D N 1.000 121.398 120.400 -0.003 0.000 2.319 48 D HA 0.211 4.851 4.640 -0.000 0.000 0.230 48 D C 1.597 177.886 176.300 -0.019 0.000 1.094 48 D CA 0.468 54.462 54.000 -0.010 0.000 0.856 48 D CB -0.695 40.101 40.800 -0.007 0.000 0.915 48 D HN 0.571 nan 8.370 nan 0.000 0.517 49 G N 0.154 108.946 108.800 -0.013 0.000 2.199 49 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.254 49 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.254 49 G C 0.389 175.286 174.900 -0.004 0.000 0.982 49 G CA 0.464 45.556 45.100 -0.013 0.000 0.632 49 G HN 0.841 nan 8.290 nan 0.000 0.529 50 S N -0.565 115.135 115.700 0.000 0.000 2.687 50 S HA 0.838 5.308 4.470 -0.000 0.000 0.283 50 S C -0.114 174.507 174.600 0.035 0.000 1.170 50 S CA 0.633 58.849 58.200 0.028 0.000 1.008 50 S CB 2.495 65.709 63.200 0.023 0.000 1.026 50 S HN 1.756 nan 8.310 nan 0.000 0.541 51 T N -0.444 114.154 114.554 0.074 0.000 2.916 51 T HA 0.458 4.808 4.350 -0.000 0.000 0.305 51 T C -1.953 172.737 174.700 -0.018 0.000 1.119 51 T CA -0.859 61.210 62.100 -0.052 0.000 1.008 51 T CB 1.529 70.252 68.868 -0.241 0.000 1.129 51 T HN 0.607 nan 8.240 nan 0.000 0.480 52 D N 2.538 122.879 120.400 -0.098 0.000 2.198 52 D HA 0.353 4.992 4.640 -0.000 0.000 0.245 52 D C -0.927 175.311 176.300 -0.103 0.000 1.079 52 D CA 0.110 54.128 54.000 0.030 0.000 0.854 52 D CB 0.975 41.805 40.800 0.051 0.000 1.148 52 D HN 0.515 nan 8.370 nan 0.000 0.456 53 Y N 0.337 120.689 120.300 0.087 0.000 2.393 53 Y HA 0.488 5.037 4.550 -0.000 0.000 0.341 53 Y C 1.195 177.142 175.900 0.078 0.000 0.988 53 Y CA -0.341 57.804 58.100 0.075 0.000 1.078 53 Y CB 2.018 40.520 38.460 0.071 0.000 1.203 53 Y HN 0.666 nan 8.280 nan 0.000 0.453 54 G N 1.906 110.830 108.800 0.206 0.000 2.741 54 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.222 54 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.222 54 G C 0.685 175.650 174.900 0.108 0.000 1.364 54 G CA -0.085 45.103 45.100 0.148 0.000 0.866 54 G HN 0.869 nan 8.290 nan 0.000 0.555 55 I N -0.367 120.253 120.570 0.083 0.000 2.399 55 I HA -0.057 4.113 4.170 -0.000 0.000 0.254 55 I C 2.005 178.141 176.117 0.032 0.000 1.146 55 I CA 1.621 62.952 61.300 0.052 0.000 1.412 55 I CB -0.121 37.885 38.000 0.009 0.000 1.076 55 I HN 0.377 nan 8.210 nan 0.000 0.432 56 L N 0.287 121.552 121.223 0.070 0.000 2.857 56 L HA 0.176 4.516 4.340 -0.000 0.000 0.249 56 L C 0.102 177.161 176.870 0.316 0.000 1.172 56 L CA -0.174 54.741 54.840 0.124 0.000 0.980 56 L CB 0.216 42.335 42.059 0.100 0.000 1.299 56 L HN 0.185 nan 8.230 nan 0.000 0.535 57 Q N 1.192 121.121 119.800 0.215 0.000 2.431 57 Q HA -0.195 4.144 4.340 -0.000 0.000 0.344 57 Q C -0.121 176.015 176.000 0.227 0.000 1.384 57 Q CA 1.021 56.947 55.803 0.204 0.000 0.984 57 Q CB -1.623 27.219 28.738 0.173 0.000 1.204 57 Q HN 0.513 nan 8.270 nan 0.000 0.392 58 I N 1.113 121.827 120.570 0.241 0.000 2.496 58 I HA 0.048 4.217 4.170 -0.000 0.000 0.285 58 I C 1.283 177.572 176.117 0.287 0.000 1.080 58 I CA 0.007 61.423 61.300 0.195 0.000 1.404 58 I CB 0.527 38.622 38.000 0.160 0.000 1.403 58 I HN 0.155 nan 8.210 nan 0.000 0.539 59 N N 4.003 122.887 118.700 0.308 0.000 2.514 59 N HA 0.003 4.742 4.740 -0.000 0.000 0.277 59 N C 0.999 176.729 175.510 0.367 0.000 1.126 59 N CA -0.068 53.183 53.050 0.336 0.000 0.978 59 N CB 1.282 39.939 38.487 0.283 0.000 1.106 59 N HN 0.705 nan 8.380 nan 0.000 0.461 60 S N 3.094 118.966 115.700 0.286 0.000 2.555 60 S HA -0.089 4.381 4.470 -0.000 0.000 0.230 60 S C 1.677 176.282 174.600 0.008 0.000 0.978 60 S CA 0.200 58.500 58.200 0.167 0.000 0.934 60 S CB 0.059 63.386 63.200 0.211 0.000 0.766 60 S HN 0.624 nan 8.310 nan 0.000 0.533 61 R N 0.523 120.996 120.500 -0.044 0.000 2.115 61 R HA 0.055 4.395 4.340 -0.000 0.000 0.230 61 R C 1.010 176.936 176.300 -0.623 0.000 1.111 61 R CA 1.588 57.486 56.100 -0.338 0.000 0.976 61 R CB -0.622 29.453 30.300 -0.375 0.000 0.870 61 R HN 0.667 nan 8.270 nan 0.000 0.445 62 W N -3.147 117.979 121.300 -0.291 0.000 3.097 62 W HA 0.236 4.896 4.660 -0.000 0.000 0.245 62 W C 1.127 177.192 176.519 -0.756 0.000 1.120 62 W CA -0.575 56.371 57.345 -0.666 0.000 1.468 62 W CB -0.226 28.549 29.460 -1.143 0.000 0.851 62 W HN -0.015 nan 8.180 nan 0.000 0.692 63 W N 0.414 121.831 121.300 0.195 0.000 2.996 63 W HA 0.287 4.947 4.660 -0.000 0.000 0.270 63 W C 0.799 177.343 176.519 0.042 0.000 1.280 63 W CA -0.041 57.369 57.345 0.108 0.000 1.549 63 W CB -0.365 29.148 29.460 0.089 0.000 1.079 63 W HN -0.277 nan 8.180 nan 0.000 0.629 64 c N -1.119 117.571 118.600 0.150 0.000 3.318 64 c HA 0.649 5.219 4.570 -0.000 0.000 0.322 64 c C -0.832 173.237 174.090 -0.035 0.000 1.398 64 c CA -1.373 54.980 56.329 0.039 0.000 1.339 64 c CB 1.166 43.665 42.510 -0.019 0.000 1.668 64 c HN 0.122 nan 8.230 nan 0.000 0.462 65 N N 0.796 119.456 118.700 -0.067 0.000 2.417 65 N HA 0.521 5.260 4.740 -0.000 0.000 0.274 65 N C -0.300 175.149 175.510 -0.103 0.000 0.987 65 N CA -0.126 52.880 53.050 -0.073 0.000 0.912 65 N CB 1.124 39.580 38.487 -0.052 0.000 1.177 65 N HN 0.855 nan 8.380 nan 0.000 0.490 66 D N 2.096 122.446 120.400 -0.082 0.000 2.501 66 D HA 0.201 4.841 4.640 -0.000 0.000 0.224 66 D C 1.046 177.338 176.300 -0.014 0.000 1.202 66 D CA -0.101 53.862 54.000 -0.062 0.000 0.829 66 D CB -0.450 40.344 40.800 -0.010 0.000 1.023 66 D HN 0.679 nan 8.370 nan 0.000 0.499 67 G N 2.151 110.935 108.800 -0.027 0.000 2.200 67 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.267 67 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.267 67 G C 0.899 175.792 174.900 -0.012 0.000 0.993 67 G CA 0.907 45.995 45.100 -0.020 0.000 0.701 67 G HN 0.677 nan 8.290 nan 0.000 0.524 68 R N -1.583 118.914 120.500 -0.005 0.000 2.527 68 R HA 0.316 4.656 4.340 -0.000 0.000 0.402 68 R C -0.241 176.052 176.300 -0.011 0.000 0.933 68 R CA 0.211 56.310 56.100 -0.002 0.000 1.171 68 R CB 0.062 30.372 30.300 0.017 0.000 1.612 68 R HN 0.184 nan 8.270 nan 0.000 0.546 69 T N 3.101 117.639 114.554 -0.027 0.000 2.771 69 T HA 0.396 4.745 4.350 -0.000 0.000 0.281 69 T C -2.547 172.095 174.700 -0.097 0.000 0.982 69 T CA -1.570 60.499 62.100 -0.052 0.000 0.978 69 T CB 1.878 70.717 68.868 -0.049 0.000 0.930 69 T HN -0.034 nan 8.240 nan 0.000 0.447 70 P HA 0.202 nan 4.420 nan 0.000 0.263 70 P C 0.860 178.041 177.300 -0.198 0.000 1.175 70 P CA 0.798 63.821 63.100 -0.129 0.000 0.761 70 P CB 0.180 31.811 31.700 -0.117 0.000 0.794 71 G N 2.451 111.144 108.800 -0.178 0.000 2.298 71 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.287 71 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.287 71 G C 0.347 175.105 174.900 -0.237 0.000 1.075 71 G CA 0.108 45.074 45.100 -0.223 0.000 0.960 71 G HN 0.524 nan 8.290 nan 0.000 0.502 72 S N 0.319 115.923 115.700 -0.161 0.000 3.173 72 S HA -0.109 4.361 4.470 -0.000 0.000 0.206 72 S C 1.199 175.717 174.600 -0.137 0.000 0.495 72 S CA 0.695 58.816 58.200 -0.132 0.000 1.867 72 S CB -0.215 62.934 63.200 -0.085 0.000 0.964 72 S HN 0.589 nan 8.310 nan 0.000 0.485 73 R N 2.135 122.516 120.500 -0.198 0.000 2.474 73 R HA 0.402 4.741 4.340 -0.000 0.000 0.295 73 R C 0.280 176.514 176.300 -0.109 0.000 0.980 73 R CA -0.580 55.427 56.100 -0.154 0.000 0.934 73 R CB 0.760 30.934 30.300 -0.210 0.000 1.101 73 R HN 0.334 nan 8.270 nan 0.000 0.469 74 N N 3.118 121.786 118.700 -0.053 0.000 2.673 74 N HA 0.106 4.846 4.740 -0.000 0.000 0.265 74 N C 0.385 175.909 175.510 0.024 0.000 1.709 74 N CA -0.056 52.986 53.050 -0.013 0.000 0.792 74 N CB 0.148 38.627 38.487 -0.013 0.000 1.286 74 N HN 0.545 nan 8.380 nan 0.000 0.506 75 L N -0.641 120.591 121.223 0.014 0.000 2.261 75 L HA -0.112 4.227 4.340 -0.000 0.000 0.216 75 L C 1.388 178.364 176.870 0.177 0.000 1.114 75 L CA 0.965 55.844 54.840 0.064 0.000 0.777 75 L CB -0.206 41.818 42.059 -0.057 0.000 0.910 75 L HN 0.458 nan 8.230 nan 0.000 0.440 76 c N -0.548 118.187 118.600 0.225 0.000 2.697 76 c HA 0.128 4.698 4.570 -0.000 0.000 0.267 76 c C 1.336 175.487 174.090 0.102 0.000 1.278 76 c CA -0.391 56.055 56.329 0.194 0.000 1.708 76 c CB -1.645 41.000 42.510 0.224 0.000 1.860 76 c HN 0.744 nan 8.230 nan 0.000 0.589 77 N N 1.116 119.861 118.700 0.075 0.000 2.696 77 N HA -0.201 4.538 4.740 -0.000 0.000 0.256 77 N C -0.578 174.948 175.510 0.027 0.000 1.031 77 N CA 1.142 54.217 53.050 0.040 0.000 0.730 77 N CB -1.313 37.196 38.487 0.036 0.000 0.894 77 N HN 0.762 nan 8.380 nan 0.000 0.544 78 I N -3.987 116.596 120.570 0.021 0.000 2.908 78 I HA 0.677 4.847 4.170 -0.000 0.000 0.300 78 I C -2.777 173.325 176.117 -0.026 0.000 1.385 78 I CA -2.188 59.113 61.300 0.001 0.000 1.004 78 I CB 2.624 40.628 38.000 0.006 0.000 1.309 78 I HN -0.201 nan 8.210 nan 0.000 0.449 79 P HA 0.180 nan 4.420 nan 0.000 0.279 79 P C 0.512 177.729 177.300 -0.138 0.000 1.239 79 P CA -0.182 62.870 63.100 -0.079 0.000 0.789 79 P CB 1.528 33.194 31.700 -0.057 0.000 0.933 80 c N 1.778 120.222 118.600 -0.261 0.000 2.410 80 c HA -0.135 4.435 4.570 -0.000 0.000 0.281 80 c C 2.960 176.810 174.090 -0.400 0.000 1.318 80 c CA 1.843 57.862 56.329 -0.518 0.000 1.776 80 c CB -1.927 39.871 42.510 -1.187 0.000 1.942 80 c HN 0.722 nan 8.230 nan 0.000 0.508 81 S N 1.748 117.317 115.700 -0.218 0.000 2.419 81 S HA -0.091 4.379 4.470 -0.000 0.000 0.233 81 S C 1.866 176.455 174.600 -0.018 0.000 1.016 81 S CA 1.292 59.457 58.200 -0.058 0.000 0.974 81 S CB -0.456 62.734 63.200 -0.017 0.000 0.786 81 S HN 0.650 nan 8.310 nan 0.000 0.492 82 A N 1.501 124.298 122.820 -0.039 0.000 2.121 82 A HA 0.268 4.588 4.320 -0.000 0.000 0.218 82 A C 2.096 179.683 177.584 0.005 0.000 1.154 82 A CA 0.873 52.904 52.037 -0.011 0.000 0.679 82 A CB -0.668 18.322 19.000 -0.017 0.000 0.795 82 A HN 0.592 nan 8.150 nan 0.000 0.458 83 L N -1.200 120.027 121.223 0.007 0.000 2.554 83 L HA 0.034 4.374 4.340 -0.000 0.000 0.226 83 L C 1.431 178.360 176.870 0.097 0.000 1.137 83 L CA -0.021 54.849 54.840 0.051 0.000 0.863 83 L CB -0.099 42.007 42.059 0.078 0.000 0.985 83 L HN 0.233 nan 8.230 nan 0.000 0.451 84 L N -1.030 120.254 121.223 0.102 0.000 2.607 84 L HA 0.157 4.497 4.340 -0.000 0.000 0.228 84 L C 1.396 178.320 176.870 0.090 0.000 1.123 84 L CA 0.539 55.451 54.840 0.120 0.000 0.890 84 L CB -0.244 41.901 42.059 0.143 0.000 1.103 84 L HN 0.066 nan 8.230 nan 0.000 0.468 85 S N -1.016 114.726 115.700 0.070 0.000 2.584 85 S HA 0.028 4.497 4.470 -0.000 0.000 0.270 85 S C 1.654 176.307 174.600 0.087 0.000 1.346 85 S CA 0.346 58.583 58.200 0.062 0.000 1.018 85 S CB 0.790 64.016 63.200 0.043 0.000 0.899 85 S HN 0.437 nan 8.310 nan 0.000 0.542 86 S N 1.247 116.995 115.700 0.080 0.000 2.481 86 S HA -0.017 4.453 4.470 -0.000 0.000 0.231 86 S C 0.321 175.016 174.600 0.159 0.000 0.996 86 S CA 0.488 58.752 58.200 0.106 0.000 0.942 86 S CB -0.436 62.781 63.200 0.028 0.000 0.768 86 S HN 0.811 nan 8.310 nan 0.000 0.520 87 D N 1.976 122.437 120.400 0.102 0.000 2.313 87 D HA 0.211 4.851 4.640 -0.000 0.000 0.239 87 D C 0.937 177.257 176.300 0.033 0.000 1.142 87 D CA -0.725 53.328 54.000 0.089 0.000 0.847 87 D CB 0.605 41.440 40.800 0.058 0.000 1.082 87 D HN 0.429 nan 8.370 nan 0.000 0.480 88 I N 0.852 121.407 120.570 -0.025 0.000 3.646 88 I HA 0.030 4.200 4.170 -0.000 0.000 0.301 88 I C 1.011 176.936 176.117 -0.319 0.000 1.276 88 I CA -0.210 60.985 61.300 -0.176 0.000 1.254 88 I CB -0.288 37.532 38.000 -0.300 0.000 1.020 88 I HN 0.139 nan 8.210 nan 0.000 0.473 89 T N 1.909 116.301 114.554 -0.271 0.000 2.635 89 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 89 T C 2.173 176.771 174.700 -0.170 0.000 1.040 89 T CA 2.135 64.078 62.100 -0.261 0.000 1.156 89 T CB -0.273 68.588 68.868 -0.012 0.000 0.863 89 T HN 0.651 nan 8.240 nan 0.000 0.430 90 A N 1.173 123.936 122.820 -0.096 0.000 1.902 90 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 90 A C 2.642 180.181 177.584 -0.076 0.000 1.181 90 A CA 2.037 54.037 52.037 -0.061 0.000 0.623 90 A CB -0.915 18.068 19.000 -0.028 0.000 0.818 90 A HN 0.439 nan 8.150 nan 0.000 0.443 91 S N -0.541 115.103 115.700 -0.095 0.000 2.356 91 S HA -0.128 4.342 4.470 -0.000 0.000 0.223 91 S C 1.911 176.422 174.600 -0.148 0.000 1.032 91 S CA 1.475 59.624 58.200 -0.084 0.000 1.005 91 S CB -0.436 62.715 63.200 -0.080 0.000 0.867 91 S HN 0.350 nan 8.310 nan 0.000 0.449 92 V N 2.950 122.711 119.914 -0.255 0.000 2.358 92 V HA -0.147 3.972 4.120 -0.000 0.000 0.246 92 V C 2.120 178.034 176.094 -0.301 0.000 1.047 92 V CA 1.472 63.563 62.300 -0.348 0.000 1.035 92 V CB -0.735 30.816 31.823 -0.453 0.000 0.658 92 V HN 0.429 nan 8.190 nan 0.000 0.452 93 N N -0.554 118.019 118.700 -0.212 0.000 2.120 93 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 93 N C 1.868 177.310 175.510 -0.115 0.000 1.024 93 N CA 1.760 54.715 53.050 -0.159 0.000 0.852 93 N CB -0.753 37.682 38.487 -0.088 0.000 1.003 93 N HN 0.539 nan 8.380 nan 0.000 0.424 94 c N 1.101 119.655 118.600 -0.076 0.000 2.440 94 c HA 0.160 4.730 4.570 -0.000 0.000 0.278 94 c C 2.774 176.812 174.090 -0.087 0.000 1.295 94 c CA 0.889 57.198 56.329 -0.033 0.000 1.738 94 c CB -1.197 41.321 42.510 0.013 0.000 1.987 94 c HN 0.463 nan 8.230 nan 0.000 0.492 95 A N 0.185 122.965 122.820 -0.067 0.000 2.019 95 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 95 A C 2.177 179.777 177.584 0.027 0.000 1.164 95 A CA 1.745 53.822 52.037 0.067 0.000 0.644 95 A CB -0.521 18.471 19.000 -0.014 0.000 0.805 95 A HN 0.774 nan 8.150 nan 0.000 0.449 96 K N -0.218 120.087 120.400 -0.159 0.000 2.097 96 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 96 K C 1.981 178.639 176.600 0.097 0.000 1.050 96 K CA 1.477 57.675 56.287 -0.148 0.000 0.938 96 K CB -0.117 32.084 32.500 -0.500 0.000 0.718 96 K HN 0.438 nan 8.250 nan 0.000 0.442 97 K N 0.692 121.105 120.400 0.020 0.000 2.062 97 K HA -0.031 4.289 4.320 -0.000 0.000 0.205 97 K C 2.101 178.683 176.600 -0.030 0.000 1.051 97 K CA 1.003 57.332 56.287 0.069 0.000 0.941 97 K CB -0.063 32.515 32.500 0.129 0.000 0.719 97 K HN 0.085 nan 8.250 nan 0.000 0.440 98 I N 0.605 120.983 120.570 -0.321 0.000 2.142 98 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 98 I C 2.316 178.303 176.117 -0.217 0.000 1.078 98 I CA 1.016 61.920 61.300 -0.659 0.000 1.343 98 I CB -0.294 37.091 38.000 -1.024 0.000 1.046 98 I HN -0.021 nan 8.210 nan 0.000 0.405 99 V N 0.054 120.008 119.914 0.066 0.000 3.026 99 V HA -0.193 3.927 4.120 -0.000 0.000 0.265 99 V C 2.016 178.204 176.094 0.156 0.000 1.121 99 V CA 2.003 64.413 62.300 0.184 0.000 1.142 99 V CB -0.163 31.931 31.823 0.452 0.000 0.730 99 V HN 0.371 nan 8.190 nan 0.000 0.503 100 S N -0.817 114.971 115.700 0.146 0.000 2.556 100 S HA 0.026 4.495 4.470 -0.000 0.000 0.216 100 S C 1.265 175.916 174.600 0.084 0.000 0.970 100 S CA 0.468 58.742 58.200 0.124 0.000 0.912 100 S CB 0.011 63.301 63.200 0.151 0.000 0.790 100 S HN 0.684 nan 8.310 nan 0.000 0.504 101 D N 1.146 121.589 120.400 0.071 0.000 2.371 101 D HA 0.161 4.801 4.640 -0.000 0.000 0.234 101 D C 1.391 177.709 176.300 0.030 0.000 1.049 101 D CA 0.856 54.902 54.000 0.078 0.000 0.907 101 D CB -0.259 40.640 40.800 0.164 0.000 0.891 101 D HN 0.445 nan 8.370 nan 0.000 0.531 102 G N 0.326 109.142 108.800 0.025 0.000 2.201 102 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.212 102 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.212 102 G C 0.791 175.697 174.900 0.010 0.000 0.994 102 G CA 0.117 45.225 45.100 0.013 0.000 0.644 102 G HN 0.442 nan 8.290 nan 0.000 0.508 103 N N 0.097 118.796 118.700 -0.001 0.000 2.197 103 N HA 0.385 5.125 4.740 -0.000 0.000 0.228 103 N C 1.527 177.035 175.510 -0.003 0.000 1.212 103 N CA 0.920 53.968 53.050 -0.003 0.000 0.883 103 N CB 0.538 39.005 38.487 -0.032 0.000 1.107 103 N HN 1.114 nan 8.380 nan 0.000 0.519 104 G N 1.852 110.664 108.800 0.021 0.000 2.596 104 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.295 104 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.295 104 G C 0.510 175.266 174.900 -0.239 0.000 1.240 104 G CA 0.380 45.492 45.100 0.020 0.000 0.985 104 G HN 0.264 nan 8.290 nan 0.000 0.555 105 M N 1.555 120.758 119.600 -0.662 0.000 2.561 105 M HA 0.103 4.582 4.480 -0.000 0.000 0.238 105 M C 1.742 177.789 176.300 -0.422 0.000 1.131 105 M CA 0.133 54.898 55.300 -0.892 0.000 1.046 105 M CB -0.159 31.065 32.600 -2.294 0.000 1.532 105 M HN 0.434 nan 8.290 nan 0.000 0.497 106 N N 0.943 119.565 118.700 -0.129 0.000 2.571 106 N HA -0.013 4.727 4.740 -0.000 0.000 0.189 106 N C 1.395 176.932 175.510 0.045 0.000 1.154 106 N CA 0.578 53.718 53.050 0.151 0.000 0.907 106 N CB 0.161 38.741 38.487 0.155 0.000 0.977 106 N HN 0.327 nan 8.380 nan 0.000 0.449 107 A N -0.453 122.291 122.820 -0.127 0.000 2.167 107 A HA -0.030 4.289 4.320 -0.000 0.000 0.214 107 A C 0.456 177.793 177.584 -0.413 0.000 1.151 107 A CA 0.149 51.980 52.037 -0.343 0.000 0.735 107 A CB -0.037 18.562 19.000 -0.667 0.000 0.802 107 A HN 0.243 nan 8.150 nan 0.000 0.467 108 W N 0.282 121.556 121.300 -0.043 0.000 2.282 108 W HA 0.371 5.031 4.660 -0.000 0.000 0.322 108 W C 0.596 177.181 176.519 0.109 0.000 1.011 108 W CA -0.961 56.394 57.345 0.016 0.000 1.392 108 W CB 1.118 30.559 29.460 -0.032 0.000 1.215 108 W HN -0.038 nan 8.180 nan 0.000 0.394 109 V N 3.749 123.791 119.914 0.213 0.000 2.282 109 V HA -0.367 3.753 4.120 -0.000 0.000 0.249 109 V C 2.343 178.528 176.094 0.151 0.000 1.057 109 V CA 2.901 65.294 62.300 0.154 0.000 1.032 109 V CB -1.059 30.819 31.823 0.092 0.000 0.645 109 V HN 0.679 nan 8.190 nan 0.000 0.447 110 A N -1.370 121.554 122.820 0.173 0.000 1.978 110 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 110 A C 1.927 179.571 177.584 0.100 0.000 1.170 110 A CA 1.980 54.086 52.037 0.113 0.000 0.636 110 A CB -0.853 18.244 19.000 0.162 0.000 0.810 110 A HN 0.776 nan 8.150 nan 0.000 0.448 111 W N 0.728 122.049 121.300 0.034 0.000 2.379 111 W HA -0.129 4.531 4.660 -0.000 0.000 0.307 111 W C 2.311 178.811 176.519 -0.032 0.000 1.200 111 W CA 1.794 59.125 57.345 -0.024 0.000 1.297 111 W CB -0.133 29.300 29.460 -0.045 0.000 1.140 111 W HN 0.235 nan 8.180 nan 0.000 0.507 112 R N -0.027 120.537 120.500 0.107 0.000 2.120 112 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 112 R C 1.785 177.947 176.300 -0.230 0.000 1.123 112 R CA 1.790 57.828 56.100 -0.104 0.000 0.975 112 R CB -0.801 29.568 30.300 0.116 0.000 0.866 112 R HN 0.444 nan 8.270 nan 0.000 0.446 113 N N -0.315 118.283 118.700 -0.170 0.000 2.333 113 N HA -0.001 4.739 4.740 -0.000 0.000 0.178 113 N C 1.477 176.808 175.510 -0.297 0.000 1.018 113 N CA 0.346 53.280 53.050 -0.194 0.000 0.882 113 N CB 0.284 38.686 38.487 -0.141 0.000 0.984 113 N HN 0.034 nan 8.380 nan 0.000 0.434 114 R N -0.591 119.673 120.500 -0.393 0.000 2.369 114 R HA 0.281 4.620 4.340 -0.000 0.000 0.210 114 R C 1.210 177.286 176.300 -0.373 0.000 0.881 114 R CA 0.285 56.069 56.100 -0.526 0.000 1.031 114 R CB -0.084 29.527 30.300 -1.149 0.000 1.184 114 R HN 0.266 nan 8.270 nan 0.000 0.581 115 c N 0.680 118.997 118.600 -0.472 0.000 2.406 115 c HA 0.234 4.804 4.570 -0.000 0.000 0.343 115 c C 1.290 174.995 174.090 -0.642 0.000 1.397 115 c CA -0.544 55.497 56.329 -0.480 0.000 2.069 115 c CB 0.060 42.219 42.510 -0.585 0.000 2.374 115 c HN 0.259 nan 8.230 nan 0.000 0.545 116 K N 1.211 120.918 120.400 -1.154 0.000 2.524 116 K HA 0.294 4.614 4.320 -0.000 0.000 0.279 116 K C 1.137 177.516 176.600 -0.367 0.000 0.993 116 K CA 1.312 57.059 56.287 -0.901 0.000 1.030 116 K CB -0.158 31.755 32.500 -0.977 0.000 0.891 116 K HN 0.655 nan 8.250 nan 0.000 0.488 117 G N 2.036 110.725 108.800 -0.184 0.000 2.162 117 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 117 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 117 G C 0.236 175.100 174.900 -0.059 0.000 0.976 117 G CA 0.641 45.688 45.100 -0.089 0.000 0.655 117 G HN 0.758 nan 8.290 nan 0.000 0.533 118 T N -0.826 113.696 114.554 -0.053 0.000 2.938 118 T HA 0.506 4.855 4.350 -0.000 0.000 0.285 118 T C -0.495 174.236 174.700 0.052 0.000 1.028 118 T CA 0.247 62.349 62.100 0.003 0.000 1.005 118 T CB 1.454 70.338 68.868 0.026 0.000 1.157 118 T HN 0.137 nan 8.240 nan 0.000 0.550 119 D N 1.693 122.133 120.400 0.067 0.000 2.517 119 D HA 0.164 4.803 4.640 -0.000 0.000 0.220 119 D C 1.571 177.956 176.300 0.141 0.000 1.158 119 D CA -0.424 53.623 54.000 0.079 0.000 0.992 119 D CB -0.205 40.619 40.800 0.041 0.000 1.058 119 D HN 0.318 nan 8.370 nan 0.000 0.516 120 V N 1.476 121.513 119.914 0.205 0.000 3.186 120 V HA -0.183 3.937 4.120 -0.000 0.000 0.270 120 V C 1.945 178.228 176.094 0.315 0.000 1.149 120 V CA 1.240 63.751 62.300 0.352 0.000 1.160 120 V CB -0.835 31.171 31.823 0.306 0.000 0.758 120 V HN 0.369 nan 8.190 nan 0.000 0.516 121 Q N 1.641 121.551 119.800 0.184 0.000 2.291 121 Q HA 0.043 4.383 4.340 -0.000 0.000 0.205 121 Q C 2.088 178.149 176.000 0.101 0.000 0.970 121 Q CA 1.737 57.624 55.803 0.141 0.000 0.876 121 Q CB -0.632 28.160 28.738 0.091 0.000 0.935 121 Q HN 0.717 nan 8.270 nan 0.000 0.455 122 A N -0.744 122.101 122.820 0.042 0.000 2.019 122 A HA -0.138 4.181 4.320 -0.000 0.000 0.219 122 A C 1.452 178.928 177.584 -0.180 0.000 1.164 122 A CA 1.067 53.039 52.037 -0.108 0.000 0.644 122 A CB -1.002 17.867 19.000 -0.220 0.000 0.805 122 A HN 0.659 nan 8.150 nan 0.000 0.449 123 W N 0.158 121.503 121.300 0.075 0.000 2.699 123 W HA 0.079 4.738 4.660 -0.000 0.000 0.249 123 W C 1.568 178.129 176.519 0.071 0.000 1.280 123 W CA 0.885 58.282 57.345 0.086 0.000 1.345 123 W CB -0.103 29.423 29.460 0.111 0.000 1.128 123 W HN 0.498 nan 8.180 nan 0.000 0.642 124 I N -1.841 118.852 120.570 0.204 0.000 3.974 124 I HA 0.328 4.498 4.170 -0.000 0.000 0.334 124 I C 0.990 177.149 176.117 0.070 0.000 1.437 124 I CA -0.645 60.737 61.300 0.138 0.000 1.113 124 I CB -0.401 37.679 38.000 0.135 0.000 1.063 124 I HN -0.298 nan 8.210 nan 0.000 0.400 125 R N 2.334 122.855 120.500 0.034 0.000 2.538 125 R HA 0.227 4.566 4.340 -0.000 0.000 0.282 125 R C 1.238 177.540 176.300 0.003 0.000 1.009 125 R CA 1.467 57.568 56.100 0.002 0.000 1.063 125 R CB 0.254 30.529 30.300 -0.042 0.000 0.945 125 R HN 0.601 nan 8.270 nan 0.000 0.414 126 G N 2.568 111.371 108.800 0.005 0.000 2.184 126 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.264 126 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.264 126 G C 0.726 175.633 174.900 0.012 0.000 0.975 126 G CA 0.282 45.384 45.100 0.005 0.000 0.642 126 G HN 0.694 nan 8.290 nan 0.000 0.536 127 c N 0.334 118.946 118.600 0.021 0.000 2.512 127 c HA 0.279 4.849 4.570 -0.000 0.000 0.276 127 c C 1.744 175.846 174.090 0.020 0.000 1.368 127 c CA 0.392 56.735 56.329 0.023 0.000 1.755 127 c CB -0.587 41.944 42.510 0.035 0.000 2.008 127 c HN 0.678 nan 8.230 nan 0.000 0.511 128 R N 0.690 121.203 120.500 0.022 0.000 3.109 128 R HA -0.187 4.153 4.340 -0.000 0.000 0.241 128 R C -0.378 175.933 176.300 0.019 0.000 0.882 128 R CA 0.231 56.343 56.100 0.019 0.000 0.604 128 R CB -1.966 28.341 30.300 0.013 0.000 1.040 128 R HN 0.586 nan 8.270 nan 0.000 0.480 129 L N 0.000 121.237 121.223 0.024 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.852 54.840 0.021 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