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 3a93_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 0.000 176.626 176.600 0.043 0.000 0.988 1 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 1 K CB 0.000 32.409 32.500 -0.151 0.000 1.064 2 V N 5.310 125.233 119.914 0.015 0.000 2.333 2 V HA 0.391 4.509 4.120 -0.004 0.000 0.274 2 V C -0.228 175.905 176.094 0.065 0.000 1.028 2 V CA -0.484 61.884 62.300 0.114 0.000 0.851 2 V CB 0.085 31.969 31.823 0.102 0.000 1.000 2 V HN 0.543 nan 8.190 nan 0.000 0.456 3 F N 2.717 122.699 119.950 0.052 0.000 2.459 3 F HA 0.514 5.036 4.527 -0.008 0.000 0.346 3 F C 1.384 177.145 175.800 -0.065 0.000 1.128 3 F CA 0.460 58.436 58.000 -0.040 0.000 1.268 3 F CB 0.715 39.634 39.000 -0.135 0.000 1.161 3 F HN 0.552 nan 8.300 nan 0.000 0.583 4 G N 2.180 111.024 108.800 0.074 0.000 2.527 4 G HA2 0.135 4.092 3.960 -0.004 0.000 0.248 4 G HA3 0.135 4.092 3.960 -0.004 0.000 0.248 4 G C 0.882 175.662 174.900 -0.200 0.000 1.231 4 G CA -0.521 44.581 45.100 0.004 0.000 0.838 4 G HN 0.812 nan 8.290 nan 0.000 0.570 5 R N 0.412 120.769 120.500 -0.240 0.000 2.097 5 R HA -0.150 4.187 4.340 -0.004 0.000 0.236 5 R C 2.408 178.580 176.300 -0.213 0.000 1.135 5 R CA 2.271 58.132 56.100 -0.398 0.000 0.934 5 R CB -0.709 29.623 30.300 0.055 0.000 0.846 5 R HN 0.555 nan 8.270 nan 0.000 0.431 6 c N 0.650 119.212 118.600 -0.064 0.000 2.435 6 c HA -0.037 4.531 4.570 -0.004 0.000 0.279 6 c C 2.551 176.629 174.090 -0.020 0.000 1.321 6 c CA 0.796 57.110 56.329 -0.024 0.000 1.752 6 c CB -0.846 41.667 42.510 0.005 0.000 1.959 6 c HN 0.664 nan 8.230 nan 0.000 0.500 7 E N 0.610 120.812 120.200 0.003 0.000 2.058 7 E HA -0.249 4.099 4.350 -0.004 0.000 0.194 7 E C 2.049 178.719 176.600 0.117 0.000 0.997 7 E CA 1.198 57.651 56.400 0.090 0.000 0.801 7 E CB -0.190 29.593 29.700 0.138 0.000 0.746 7 E HN 0.500 nan 8.360 nan 0.000 0.450 8 L N 0.860 122.071 121.223 -0.020 0.000 2.056 8 L HA -0.060 4.278 4.340 -0.004 0.000 0.207 8 L C 2.298 179.025 176.870 -0.238 0.000 1.078 8 L CA 2.109 56.750 54.840 -0.333 0.000 0.749 8 L CB -0.772 40.919 42.059 -0.614 0.000 0.901 8 L HN 0.189 nan 8.230 nan 0.000 0.433 9 A N -0.353 122.373 122.820 -0.156 0.000 1.892 9 A HA -0.202 4.115 4.320 -0.004 0.000 0.218 9 A C 2.465 180.022 177.584 -0.045 0.000 1.188 9 A CA 2.145 54.140 52.037 -0.070 0.000 0.631 9 A CB -1.263 17.730 19.000 -0.012 0.000 0.822 9 A HN 0.581 nan 8.150 nan 0.000 0.447 10 A N -0.366 122.440 122.820 -0.025 0.000 1.902 10 A HA 0.160 4.477 4.320 -0.004 0.000 0.217 10 A C 2.506 180.088 177.584 -0.003 0.000 1.181 10 A CA 2.172 54.206 52.037 -0.005 0.000 0.623 10 A CB -0.985 18.023 19.000 0.014 0.000 0.818 10 A HN 1.097 nan 8.150 nan 0.000 0.443 11 A N -0.724 122.098 122.820 0.002 0.000 1.930 11 A HA -0.057 4.260 4.320 -0.004 0.000 0.217 11 A C 2.250 179.857 177.584 0.038 0.000 1.175 11 A CA 1.673 53.741 52.037 0.052 0.000 0.627 11 A CB -0.508 18.522 19.000 0.049 0.000 0.815 11 A HN 0.522 nan 8.150 nan 0.000 0.443 12 M N -0.865 118.676 119.600 -0.099 0.000 2.117 12 M HA -0.161 4.317 4.480 -0.004 0.000 0.262 12 M C 2.286 178.520 176.300 -0.109 0.000 1.065 12 M CA 2.016 57.222 55.300 -0.156 0.000 1.114 12 M CB -0.295 32.181 32.600 -0.208 0.000 1.361 12 M HN 0.458 nan 8.290 nan 0.000 0.408 13 K N 0.504 120.866 120.400 -0.064 0.000 2.026 13 K HA -0.212 4.105 4.320 -0.004 0.000 0.208 13 K C 2.115 178.683 176.600 -0.054 0.000 1.048 13 K CA 1.535 57.795 56.287 -0.044 0.000 0.929 13 K CB -0.127 32.363 32.500 -0.017 0.000 0.713 13 K HN 0.161 nan 8.250 nan 0.000 0.439 14 R N -0.395 120.067 120.500 -0.063 0.000 2.120 14 R HA -0.139 4.198 4.340 -0.004 0.000 0.234 14 R C 1.447 177.616 176.300 -0.219 0.000 1.123 14 R CA 1.502 57.521 56.100 -0.135 0.000 0.975 14 R CB -0.127 30.073 30.300 -0.167 0.000 0.866 14 R HN 0.406 nan 8.270 nan 0.000 0.446 15 H N -1.253 117.745 119.070 -0.121 0.000 2.539 15 H HA 0.131 4.684 4.556 -0.005 0.000 0.267 15 H C 0.739 175.955 175.328 -0.187 0.000 0.982 15 H CA 0.878 56.834 56.048 -0.153 0.000 1.146 15 H CB 0.893 30.540 29.762 -0.192 0.000 1.382 15 H HN 0.590 nan 8.280 nan 0.000 0.577 16 G N 1.030 109.784 108.800 -0.078 0.000 2.132 16 G HA2 -0.238 3.719 3.960 -0.004 0.000 0.228 16 G HA3 -0.238 3.719 3.960 -0.004 0.000 0.228 16 G C 1.039 175.874 174.900 -0.108 0.000 1.000 16 G CA 0.264 45.325 45.100 -0.064 0.000 0.693 16 G HN 0.404 nan 8.290 nan 0.000 0.515 17 L N -0.018 121.054 121.223 -0.252 0.000 2.341 17 L HA 0.156 4.494 4.340 -0.004 0.000 0.214 17 L C 1.318 178.108 176.870 -0.133 0.000 1.115 17 L CA 0.363 54.921 54.840 -0.470 0.000 0.820 17 L CB -0.025 41.423 42.059 -1.017 0.000 0.944 17 L HN 0.264 nan 8.230 nan 0.000 0.452 18 D N 1.154 121.554 120.400 0.000 0.000 2.389 18 D HA -0.050 4.588 4.640 -0.004 0.000 0.263 18 D C 0.431 176.840 176.300 0.181 0.000 1.255 18 D CA 0.553 54.633 54.000 0.132 0.000 0.914 18 D CB 0.011 40.861 40.800 0.083 0.000 1.116 18 D HN 0.149 nan 8.370 nan 0.000 0.502 19 N N 1.581 120.445 118.700 0.273 0.000 2.800 19 N HA -0.309 4.428 4.740 -0.004 0.000 0.250 19 N C -0.793 174.860 175.510 0.238 0.000 1.078 19 N CA 0.306 53.490 53.050 0.223 0.000 0.804 19 N CB -1.561 36.995 38.487 0.114 0.000 1.135 19 N HN 0.486 nan 8.380 nan 0.000 0.565 20 Y N 1.949 122.388 120.300 0.232 0.000 2.544 20 Y HA 0.050 4.599 4.550 -0.002 0.000 0.330 20 Y C 1.100 177.202 175.900 0.336 0.000 1.136 20 Y CA 0.263 58.483 58.100 0.199 0.000 1.417 20 Y CB 0.412 38.914 38.460 0.070 0.000 1.229 20 Y HN 0.034 nan 8.280 nan 0.000 0.532 21 R N 3.876 124.243 120.500 -0.220 0.000 3.741 21 R HA -0.233 4.105 4.340 -0.004 0.000 0.292 21 R C 1.006 177.326 176.300 0.033 0.000 1.176 21 R CA 1.058 57.147 56.100 -0.019 0.000 0.794 21 R CB -2.184 28.236 30.300 0.199 0.000 1.213 21 R HN 1.399 nan 8.270 nan 0.000 0.494 22 G N -1.534 107.259 108.800 -0.012 0.000 2.179 22 G HA2 -0.365 3.592 3.960 -0.004 0.000 0.260 22 G HA3 -0.365 3.592 3.960 -0.004 0.000 0.260 22 G C -0.210 174.570 174.900 -0.201 0.000 0.977 22 G CA 0.438 45.459 45.100 -0.133 0.000 0.641 22 G HN 0.384 nan 8.290 nan 0.000 0.533 23 Y N 2.427 122.796 120.300 0.116 0.000 2.404 23 Y HA 0.517 5.065 4.550 -0.003 0.000 0.344 23 Y C 1.273 177.286 175.900 0.188 0.000 0.970 23 Y CA -0.212 57.919 58.100 0.051 0.000 1.180 23 Y CB 1.115 39.441 38.460 -0.222 0.000 1.138 23 Y HN 0.374 nan 8.280 nan 0.000 0.510 24 S N 2.516 118.355 115.700 0.232 0.000 2.576 24 S HA -0.030 4.438 4.470 -0.004 0.000 0.272 24 S C 1.175 175.968 174.600 0.322 0.000 1.352 24 S CA -0.751 57.590 58.200 0.235 0.000 1.021 24 S CB 0.757 64.055 63.200 0.162 0.000 0.887 24 S HN 0.763 nan 8.310 nan 0.000 0.542 25 L N 2.922 124.327 121.223 0.302 0.000 2.081 25 L HA 0.034 4.371 4.340 -0.004 0.000 0.212 25 L C 2.434 179.471 176.870 0.279 0.000 1.080 25 L CA 2.477 57.509 54.840 0.320 0.000 0.754 25 L CB -1.540 40.627 42.059 0.181 0.000 0.893 25 L HN 1.014 nan 8.230 nan 0.000 0.433 26 G N -1.022 107.919 108.800 0.235 0.000 2.450 26 G HA2 -0.305 3.652 3.960 -0.004 0.000 0.220 26 G HA3 -0.305 3.652 3.960 -0.004 0.000 0.220 26 G C 1.492 176.513 174.900 0.202 0.000 1.130 26 G CA 0.776 46.033 45.100 0.261 0.000 0.760 26 G HN 0.481 nan 8.290 nan 0.000 0.557 27 N N 0.257 119.051 118.700 0.156 0.000 2.104 27 N HA -0.128 4.609 4.740 -0.004 0.000 0.190 27 N C 1.978 177.375 175.510 -0.188 0.000 1.024 27 N CA 1.302 54.389 53.050 0.062 0.000 0.853 27 N CB -0.295 38.181 38.487 -0.018 0.000 1.008 27 N HN 0.603 nan 8.380 nan 0.000 0.424 28 W N 1.041 122.289 121.300 -0.087 0.000 2.409 28 W HA -0.019 4.640 4.660 -0.002 0.000 0.299 28 W C 2.366 178.752 176.519 -0.221 0.000 1.203 28 W CA 0.040 57.239 57.345 -0.243 0.000 1.298 28 W CB -0.666 28.659 29.460 -0.225 0.000 1.127 28 W HN -0.193 nan 8.180 nan 0.000 0.528 29 V N -0.455 119.504 119.914 0.075 0.000 2.358 29 V HA -0.322 3.795 4.120 -0.004 0.000 0.246 29 V C 2.173 178.102 176.094 -0.276 0.000 1.047 29 V CA 1.710 64.010 62.300 -0.000 0.000 1.035 29 V CB -1.154 30.730 31.823 0.101 0.000 0.658 29 V HN 0.420 nan 8.190 nan 0.000 0.452 30 c N 0.476 118.756 118.600 -0.533 0.000 2.429 30 c HA -0.123 4.444 4.570 -0.004 0.000 0.277 30 c C 3.095 176.883 174.090 -0.503 0.000 1.262 30 c CA 0.951 56.670 56.329 -1.017 0.000 1.733 30 c CB -1.202 40.947 42.510 -0.602 0.000 2.010 30 c HN 0.582 nan 8.230 nan 0.000 0.483 31 A N 0.311 123.002 122.820 -0.214 0.000 1.902 31 A HA 0.077 4.394 4.320 -0.004 0.000 0.217 31 A C 2.472 179.932 177.584 -0.207 0.000 1.181 31 A CA 2.312 54.258 52.037 -0.151 0.000 0.623 31 A CB -1.165 17.621 19.000 -0.356 0.000 0.818 31 A HN 0.858 nan 8.150 nan 0.000 0.443 32 A N -0.164 122.532 122.820 -0.206 0.000 1.930 32 A HA -0.120 4.198 4.320 -0.004 0.000 0.217 32 A C 2.048 179.464 177.584 -0.280 0.000 1.175 32 A CA 2.299 54.265 52.037 -0.118 0.000 0.627 32 A CB -0.405 18.621 19.000 0.043 0.000 0.815 32 A HN 0.491 nan 8.150 nan 0.000 0.443 33 K N -0.492 119.536 120.400 -0.620 0.000 2.009 33 K HA -0.130 4.188 4.320 -0.004 0.000 0.210 33 K C 1.257 177.359 176.600 -0.830 0.000 1.049 33 K CA 2.003 57.542 56.287 -1.246 0.000 0.929 33 K CB -0.609 30.846 32.500 -1.742 0.000 0.714 33 K HN 0.368 nan 8.250 nan 0.000 0.440 34 F N 1.077 120.819 119.950 -0.347 0.000 2.512 34 F HA 0.136 4.660 4.527 -0.004 0.000 0.296 34 F C 2.060 177.794 175.800 -0.110 0.000 1.110 34 F CA 0.496 58.380 58.000 -0.194 0.000 1.446 34 F CB -0.082 38.832 39.000 -0.144 0.000 1.092 34 F HN 0.070 nan 8.300 nan 0.000 0.554 35 E N -0.175 120.044 120.200 0.031 0.000 2.076 35 E HA -0.071 4.277 4.350 -0.004 0.000 0.190 35 E C 1.921 178.536 176.600 0.025 0.000 0.979 35 E CA 1.673 58.111 56.400 0.062 0.000 0.807 35 E CB -0.278 29.470 29.700 0.080 0.000 0.761 35 E HN 0.414 nan 8.360 nan 0.000 0.454 36 S N -0.934 114.744 115.700 -0.037 0.000 2.817 36 S HA 0.093 4.561 4.470 -0.004 0.000 0.262 36 S C 0.484 175.047 174.600 -0.061 0.000 1.051 36 S CA 0.115 58.306 58.200 -0.015 0.000 1.185 36 S CB 0.235 63.454 63.200 0.031 0.000 1.152 36 S HN 0.045 nan 8.310 nan 0.000 0.653 37 N N 1.209 119.782 118.700 -0.211 0.000 2.725 37 N HA -0.222 4.516 4.740 -0.004 0.000 0.249 37 N C -0.441 174.956 175.510 -0.188 0.000 1.103 37 N CA 0.963 53.813 53.050 -0.334 0.000 0.707 37 N CB -2.268 36.130 38.487 -0.148 0.000 1.043 37 N HN 0.603 nan 8.380 nan 0.000 0.553 38 F N -3.802 116.131 119.950 -0.028 0.000 2.953 38 F HA -0.258 4.265 4.527 -0.006 0.000 0.292 38 F C 0.776 176.644 175.800 0.114 0.000 0.747 38 F CA 0.624 58.638 58.000 0.024 0.000 1.222 38 F CB -2.115 36.925 39.000 0.067 0.000 1.457 38 F HN 0.376 nan 8.300 nan 0.000 0.383 39 N N 0.993 119.824 118.700 0.218 0.000 2.439 39 N HA 0.271 5.008 4.740 -0.004 0.000 0.249 39 N C 1.225 176.831 175.510 0.160 0.000 1.003 39 N CA 0.668 53.825 53.050 0.178 0.000 0.942 39 N CB 1.208 39.760 38.487 0.108 0.000 1.115 39 N HN 0.232 nan 8.380 nan 0.000 0.505 40 T N 0.813 115.485 114.554 0.196 0.000 2.929 40 T HA -0.135 4.212 4.350 -0.004 0.000 0.271 40 T C 0.994 175.768 174.700 0.125 0.000 1.085 40 T CA 1.216 63.414 62.100 0.163 0.000 1.125 40 T CB -0.075 68.909 68.868 0.194 0.000 0.874 40 T HN 0.574 nan 8.240 nan 0.000 0.494 41 Q N 0.848 120.713 119.800 0.108 0.000 2.403 41 Q HA 0.438 4.775 4.340 -0.004 0.000 0.203 41 Q C 0.827 176.877 176.000 0.083 0.000 0.932 41 Q CA -0.127 55.733 55.803 0.094 0.000 0.945 41 Q CB 0.073 28.855 28.738 0.073 0.000 1.045 41 Q HN 0.710 nan 8.270 nan 0.000 0.511 42 A N 1.910 124.776 122.820 0.077 0.000 2.520 42 A HA 0.244 4.562 4.320 -0.004 0.000 0.245 42 A C 0.419 178.016 177.584 0.021 0.000 1.072 42 A CA 0.293 52.358 52.037 0.047 0.000 0.761 42 A CB 0.085 19.113 19.000 0.046 0.000 1.004 42 A HN 0.227 nan 8.150 nan 0.000 0.499 43 T N 0.611 115.147 114.554 -0.030 0.000 2.900 43 T HA 0.708 5.055 4.350 -0.004 0.000 0.295 43 T C -0.929 173.695 174.700 -0.127 0.000 1.044 43 T CA -1.063 60.949 62.100 -0.146 0.000 0.995 43 T CB 1.538 70.300 68.868 -0.175 0.000 1.072 43 T HN 0.579 nan 8.240 nan 0.000 0.473 44 N N 1.068 119.662 118.700 -0.177 0.000 2.369 44 N HA 0.362 5.099 4.740 -0.004 0.000 0.287 44 N C -1.309 174.129 175.510 -0.120 0.000 1.067 44 N CA -0.754 52.233 53.050 -0.105 0.000 0.888 44 N CB 2.934 41.392 38.487 -0.048 0.000 1.616 44 N HN 0.575 nan 8.380 nan 0.000 0.482 45 R N 1.379 121.831 120.500 -0.081 0.000 2.340 45 R HA 0.296 4.633 4.340 -0.004 0.000 0.300 45 R C -0.218 176.060 176.300 -0.036 0.000 1.069 45 R CA -0.198 55.864 56.100 -0.063 0.000 0.984 45 R CB 0.196 30.471 30.300 -0.042 0.000 1.003 45 R HN 0.459 nan 8.270 nan 0.000 0.459 46 N N 0.806 119.490 118.700 -0.026 0.000 2.476 46 N HA 0.055 4.793 4.740 -0.004 0.000 0.275 46 N C 0.680 176.185 175.510 -0.009 0.000 1.190 46 N CA 0.213 53.258 53.050 -0.008 0.000 0.977 46 N CB 1.337 39.827 38.487 0.004 0.000 1.200 46 N HN 0.740 nan 8.380 nan 0.000 0.515 47 T N -2.330 112.223 114.554 -0.003 0.000 2.803 47 T HA -0.208 4.139 4.350 -0.004 0.000 0.269 47 T C 0.920 175.615 174.700 -0.010 0.000 1.052 47 T CA 1.396 63.493 62.100 -0.004 0.000 1.136 47 T CB -0.263 68.605 68.868 0.000 0.000 0.864 47 T HN 0.616 nan 8.240 nan 0.000 0.467 48 D N 1.104 121.497 120.400 -0.012 0.000 2.363 48 D HA 0.209 4.846 4.640 -0.004 0.000 0.226 48 D C 1.680 177.960 176.300 -0.033 0.000 1.020 48 D CA 0.722 54.708 54.000 -0.024 0.000 0.892 48 D CB -0.744 40.037 40.800 -0.031 0.000 0.900 48 D HN 0.676 nan 8.370 nan 0.000 0.531 49 G N -0.040 108.745 108.800 -0.025 0.000 2.213 49 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.236 49 G HA3 -0.277 3.680 3.960 -0.004 0.000 0.236 49 G C 0.469 175.357 174.900 -0.020 0.000 0.991 49 G CA 0.365 45.451 45.100 -0.023 0.000 0.629 49 G HN 0.818 nan 8.290 nan 0.000 0.517 50 S N -0.247 115.438 115.700 -0.024 0.000 2.624 50 S HA 0.718 5.186 4.470 -0.004 0.000 0.263 50 S C 0.050 174.651 174.600 0.000 0.000 1.287 50 S CA 0.819 59.015 58.200 -0.006 0.000 0.990 50 S CB 1.868 65.055 63.200 -0.022 0.000 0.950 50 S HN 0.754 nan 8.310 nan 0.000 0.561 51 T N 1.179 115.749 114.554 0.027 0.000 2.900 51 T HA 0.491 4.839 4.350 -0.004 0.000 0.295 51 T C -1.626 172.990 174.700 -0.141 0.000 1.044 51 T CA -0.692 61.333 62.100 -0.125 0.000 0.995 51 T CB 1.488 70.203 68.868 -0.254 0.000 1.072 51 T HN 0.616 nan 8.240 nan 0.000 0.473 52 D N 1.295 121.554 120.400 -0.235 0.000 2.168 52 D HA 0.470 5.107 4.640 -0.004 0.000 0.246 52 D C -1.014 175.112 176.300 -0.290 0.000 1.050 52 D CA 0.008 53.953 54.000 -0.092 0.000 0.857 52 D CB 0.946 41.748 40.800 0.003 0.000 1.169 52 D HN 0.405 nan 8.370 nan 0.000 0.453 53 Y N 0.409 120.766 120.300 0.096 0.000 2.391 53 Y HA 0.539 5.095 4.550 0.011 0.000 0.341 53 Y C 1.043 176.992 175.900 0.083 0.000 0.965 53 Y CA -0.457 57.691 58.100 0.080 0.000 1.067 53 Y CB 2.170 40.674 38.460 0.073 0.000 1.199 53 Y HN 0.631 nan 8.280 nan 0.000 0.450 54 G N 1.766 110.688 108.800 0.202 0.000 2.660 54 G HA2 -0.279 3.678 3.960 -0.004 0.000 0.215 54 G HA3 -0.279 3.678 3.960 -0.004 0.000 0.215 54 G C 0.467 175.432 174.900 0.110 0.000 1.345 54 G CA -0.154 45.036 45.100 0.150 0.000 0.877 54 G HN 0.818 nan 8.290 nan 0.000 0.549 55 I N -0.233 120.383 120.570 0.077 0.000 2.454 55 I HA 0.042 4.209 4.170 -0.004 0.000 0.254 55 I C 1.946 178.081 176.117 0.030 0.000 1.156 55 I CA 1.564 62.891 61.300 0.045 0.000 1.433 55 I CB -0.116 37.873 38.000 -0.018 0.000 1.082 55 I HN 0.367 nan 8.210 nan 0.000 0.432 56 L N 0.238 121.499 121.223 0.064 0.000 2.959 56 L HA 0.220 4.557 4.340 -0.004 0.000 0.259 56 L C 0.027 177.090 176.870 0.321 0.000 1.185 56 L CA -0.181 54.729 54.840 0.116 0.000 0.998 56 L CB 0.271 42.361 42.059 0.053 0.000 1.337 56 L HN 0.140 nan 8.230 nan 0.000 0.555 57 Q N 1.024 120.958 119.800 0.223 0.000 2.452 57 Q HA -0.174 4.163 4.340 -0.004 0.000 0.318 57 Q C -0.194 175.956 176.000 0.250 0.000 1.386 57 Q CA 0.939 56.869 55.803 0.212 0.000 0.872 57 Q CB -1.644 27.206 28.738 0.187 0.000 1.151 57 Q HN 0.499 nan 8.270 nan 0.000 0.417 58 I N 0.937 121.665 120.570 0.265 0.000 2.496 58 I HA 0.049 4.216 4.170 -0.004 0.000 0.285 58 I C 1.145 177.464 176.117 0.337 0.000 1.080 58 I CA 0.101 61.547 61.300 0.244 0.000 1.404 58 I CB 0.607 38.720 38.000 0.189 0.000 1.403 58 I HN 0.182 nan 8.210 nan 0.000 0.539 59 N N 2.934 121.867 118.700 0.387 0.000 2.479 59 N HA 0.054 4.792 4.740 -0.004 0.000 0.285 59 N C 1.089 176.819 175.510 0.367 0.000 1.075 59 N CA -0.321 52.946 53.050 0.362 0.000 0.967 59 N CB 0.969 39.655 38.487 0.332 0.000 1.137 59 N HN 0.674 nan 8.380 nan 0.000 0.472 60 S N 3.255 119.126 115.700 0.285 0.000 2.515 60 S HA -0.149 4.319 4.470 -0.004 0.000 0.231 60 S C 1.651 176.242 174.600 -0.014 0.000 0.987 60 S CA 0.386 58.691 58.200 0.174 0.000 0.936 60 S CB -0.222 63.114 63.200 0.227 0.000 0.766 60 S HN 0.762 nan 8.310 nan 0.000 0.528 61 R N -0.379 120.062 120.500 -0.099 0.000 2.148 61 R HA 0.037 4.374 4.340 -0.004 0.000 0.227 61 R C 1.264 177.117 176.300 -0.745 0.000 1.103 61 R CA 1.335 57.178 56.100 -0.429 0.000 0.983 61 R CB -0.502 29.502 30.300 -0.492 0.000 0.874 61 R HN 0.615 nan 8.270 nan 0.000 0.451 62 W N -1.862 119.236 121.300 -0.337 0.000 3.231 62 W HA 0.331 4.986 4.660 -0.007 0.000 0.234 62 W C 1.063 177.163 176.519 -0.699 0.000 1.099 62 W CA -0.996 55.911 57.345 -0.730 0.000 1.467 62 W CB 0.116 28.743 29.460 -1.389 0.000 0.800 62 W HN -0.053 nan 8.180 nan 0.000 0.739 63 W N -0.022 121.394 121.300 0.194 0.000 2.842 63 W HA 0.281 4.934 4.660 -0.012 0.000 0.267 63 W C 0.681 177.235 176.519 0.059 0.000 1.219 63 W CA 0.029 57.448 57.345 0.123 0.000 1.458 63 W CB 0.071 29.594 29.460 0.106 0.000 1.006 63 W HN -0.305 nan 8.180 nan 0.000 0.603 64 c N -1.089 117.634 118.600 0.204 0.000 3.173 64 c HA 0.525 5.092 4.570 -0.004 0.000 0.310 64 c C -0.557 173.535 174.090 0.003 0.000 1.306 64 c CA -1.270 55.107 56.329 0.080 0.000 1.426 64 c CB 1.038 43.563 42.510 0.027 0.000 1.800 64 c HN 0.241 nan 8.230 nan 0.000 0.470 65 N N 1.056 119.733 118.700 -0.038 0.000 2.426 65 N HA 0.321 5.058 4.740 -0.004 0.000 0.275 65 N C -0.434 175.022 175.510 -0.090 0.000 1.019 65 N CA 0.014 53.033 53.050 -0.051 0.000 0.941 65 N CB 1.256 39.720 38.487 -0.038 0.000 1.123 65 N HN 0.936 nan 8.380 nan 0.000 0.486 66 D N 2.510 122.873 120.400 -0.061 0.000 2.500 66 D HA 0.160 4.798 4.640 -0.004 0.000 0.217 66 D C 1.110 177.406 176.300 -0.006 0.000 1.159 66 D CA 0.232 54.203 54.000 -0.049 0.000 0.828 66 D CB -0.113 40.696 40.800 0.015 0.000 1.039 66 D HN 0.786 nan 8.370 nan 0.000 0.512 67 G N 2.077 110.868 108.800 -0.015 0.000 2.189 67 G HA2 -0.392 3.565 3.960 -0.004 0.000 0.267 67 G HA3 -0.392 3.565 3.960 -0.004 0.000 0.267 67 G C 0.882 175.779 174.900 -0.004 0.000 0.975 67 G CA 0.589 45.682 45.100 -0.011 0.000 0.644 67 G HN 0.670 nan 8.290 nan 0.000 0.537 68 R N -0.998 119.506 120.500 0.006 0.000 2.642 68 R HA 0.436 4.774 4.340 -0.004 0.000 0.435 68 R C -0.368 175.930 176.300 -0.003 0.000 1.046 68 R CA 0.250 56.354 56.100 0.006 0.000 1.103 68 R CB -0.006 30.308 30.300 0.023 0.000 1.425 68 R HN 0.145 nan 8.270 nan 0.000 0.586 69 T N 2.572 117.114 114.554 -0.020 0.000 3.250 69 T HA 0.333 4.681 4.350 -0.004 0.000 0.391 69 T C -2.625 172.027 174.700 -0.080 0.000 1.502 69 T CA -1.521 60.551 62.100 -0.047 0.000 1.320 69 T CB 1.464 70.303 68.868 -0.048 0.000 1.102 69 T HN 0.021 nan 8.240 nan 0.000 0.610 70 P HA 0.212 nan 4.420 nan 0.000 0.262 70 P C 1.188 178.419 177.300 -0.115 0.000 1.182 70 P CA 1.067 64.120 63.100 -0.079 0.000 0.761 70 P CB 0.292 31.955 31.700 -0.062 0.000 0.795 71 G N 1.797 110.529 108.800 -0.114 0.000 2.184 71 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.264 71 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.264 71 G C 0.483 175.255 174.900 -0.213 0.000 0.975 71 G CA 0.390 45.406 45.100 -0.141 0.000 0.642 71 G HN 0.813 nan 8.290 nan 0.000 0.536 72 S N -0.199 115.366 115.700 -0.224 0.000 2.634 72 S HA 0.815 5.282 4.470 -0.004 0.000 0.261 72 S C 0.651 175.105 174.600 -0.243 0.000 1.271 72 S CA -0.335 57.674 58.200 -0.318 0.000 0.985 72 S CB 1.632 64.674 63.200 -0.263 0.000 0.968 72 S HN 0.518 nan 8.310 nan 0.000 0.568 73 R N 0.455 120.795 120.500 -0.266 0.000 2.893 73 R HA 0.501 4.839 4.340 -0.004 0.000 0.245 73 R C -0.764 175.482 176.300 -0.090 0.000 1.192 73 R CA -0.864 55.155 56.100 -0.134 0.000 1.077 73 R CB -0.045 30.214 30.300 -0.069 0.000 1.253 73 R HN 0.794 nan 8.270 nan 0.000 0.505 74 N N 0.897 119.577 118.700 -0.034 0.000 2.733 74 N HA 0.170 4.907 4.740 -0.004 0.000 0.271 74 N C 0.202 175.748 175.510 0.059 0.000 1.720 74 N CA -0.017 53.042 53.050 0.015 0.000 0.803 74 N CB 0.051 38.541 38.487 0.005 0.000 1.208 74 N HN 0.527 nan 8.380 nan 0.000 0.498 75 L N -0.690 120.580 121.223 0.079 0.000 2.275 75 L HA -0.021 4.317 4.340 -0.004 0.000 0.215 75 L C 1.327 178.340 176.870 0.238 0.000 1.119 75 L CA 0.796 55.722 54.840 0.142 0.000 0.790 75 L CB -0.135 41.964 42.059 0.068 0.000 0.919 75 L HN 0.439 nan 8.230 nan 0.000 0.443 76 c N -0.057 118.709 118.600 0.276 0.000 2.697 76 c HA 0.133 4.700 4.570 -0.004 0.000 0.267 76 c C 0.944 175.097 174.090 0.104 0.000 1.278 76 c CA -0.689 55.755 56.329 0.191 0.000 1.708 76 c CB -1.501 41.123 42.510 0.189 0.000 1.860 76 c HN 0.594 nan 8.230 nan 0.000 0.589 77 N N 1.747 120.500 118.700 0.088 0.000 2.714 77 N HA -0.183 4.554 4.740 -0.004 0.000 0.253 77 N C -0.588 174.940 175.510 0.030 0.000 1.024 77 N CA 1.489 54.568 53.050 0.048 0.000 0.726 77 N CB -1.316 37.196 38.487 0.042 0.000 0.908 77 N HN 0.772 nan 8.380 nan 0.000 0.542 78 I N -4.149 116.437 120.570 0.026 0.000 2.827 78 I HA 0.627 4.794 4.170 -0.004 0.000 0.298 78 I C -2.738 173.364 176.117 -0.025 0.000 1.235 78 I CA -2.346 58.955 61.300 0.002 0.000 1.021 78 I CB 2.877 40.879 38.000 0.004 0.000 1.259 78 I HN -0.293 nan 8.210 nan 0.000 0.427 79 P HA 0.136 nan 4.420 nan 0.000 0.271 79 P C 0.518 177.727 177.300 -0.153 0.000 1.216 79 P CA -0.163 62.885 63.100 -0.087 0.000 0.776 79 P CB 1.125 32.783 31.700 -0.070 0.000 0.881 80 c N 1.649 120.078 118.600 -0.286 0.000 2.411 80 c HA -0.134 4.434 4.570 -0.004 0.000 0.279 80 c C 2.940 176.752 174.090 -0.463 0.000 1.288 80 c CA 1.750 57.741 56.329 -0.564 0.000 1.764 80 c CB -1.888 39.824 42.510 -1.330 0.000 1.974 80 c HN 0.718 nan 8.230 nan 0.000 0.498 81 S N 1.964 117.493 115.700 -0.285 0.000 2.419 81 S HA -0.135 4.333 4.470 -0.004 0.000 0.235 81 S C 1.898 176.467 174.600 -0.052 0.000 1.019 81 S CA 1.366 59.499 58.200 -0.111 0.000 0.982 81 S CB -0.506 62.660 63.200 -0.056 0.000 0.789 81 S HN 0.655 nan 8.310 nan 0.000 0.490 82 A N 1.578 124.360 122.820 -0.063 0.000 2.070 82 A HA 0.202 4.520 4.320 -0.004 0.000 0.220 82 A C 2.100 179.677 177.584 -0.012 0.000 1.159 82 A CA 1.075 53.094 52.037 -0.029 0.000 0.656 82 A CB -0.719 18.262 19.000 -0.031 0.000 0.800 82 A HN 0.596 nan 8.150 nan 0.000 0.453 83 L N -0.877 120.339 121.223 -0.011 0.000 2.599 83 L HA 0.094 4.431 4.340 -0.004 0.000 0.230 83 L C 1.355 178.273 176.870 0.080 0.000 1.141 83 L CA 0.166 55.028 54.840 0.037 0.000 0.877 83 L CB -0.090 42.014 42.059 0.075 0.000 1.009 83 L HN 0.345 nan 8.230 nan 0.000 0.447 84 L N -1.845 119.424 121.223 0.077 0.000 2.640 84 L HA 0.162 4.500 4.340 -0.004 0.000 0.230 84 L C 1.291 178.208 176.870 0.078 0.000 1.123 84 L CA -0.171 54.730 54.840 0.101 0.000 0.900 84 L CB 0.233 42.365 42.059 0.121 0.000 1.146 84 L HN 0.062 nan 8.230 nan 0.000 0.484 85 S N 0.093 115.827 115.700 0.057 0.000 2.573 85 S HA -0.017 4.450 4.470 -0.004 0.000 0.277 85 S C 1.581 176.228 174.600 0.079 0.000 1.346 85 S CA 0.225 58.456 58.200 0.051 0.000 1.034 85 S CB 1.053 64.271 63.200 0.030 0.000 0.879 85 S HN 0.405 nan 8.310 nan 0.000 0.528 86 S N 1.912 117.652 115.700 0.067 0.000 2.447 86 S HA -0.069 4.399 4.470 -0.004 0.000 0.233 86 S C 0.522 175.208 174.600 0.143 0.000 1.006 86 S CA 0.607 58.856 58.200 0.082 0.000 0.957 86 S CB -0.304 62.899 63.200 0.005 0.000 0.773 86 S HN 0.804 nan 8.310 nan 0.000 0.507 87 D N 1.763 122.219 120.400 0.093 0.000 2.280 87 D HA 0.189 4.826 4.640 -0.004 0.000 0.243 87 D C 1.037 177.346 176.300 0.015 0.000 1.129 87 D CA -0.493 53.555 54.000 0.080 0.000 0.848 87 D CB 1.069 41.898 40.800 0.049 0.000 1.107 87 D HN 0.470 nan 8.370 nan 0.000 0.471 88 I N 0.990 121.526 120.570 -0.057 0.000 3.684 88 I HA -0.005 4.162 4.170 -0.004 0.000 0.304 88 I C 1.344 177.245 176.117 -0.360 0.000 1.278 88 I CA -0.254 60.922 61.300 -0.207 0.000 1.272 88 I CB -0.088 37.724 38.000 -0.312 0.000 1.029 88 I HN 0.106 nan 8.210 nan 0.000 0.458 89 T N 2.081 116.417 114.554 -0.364 0.000 2.624 89 T HA -0.280 4.067 4.350 -0.004 0.000 0.268 89 T C 2.118 176.693 174.700 -0.208 0.000 1.041 89 T CA 2.378 64.275 62.100 -0.339 0.000 1.159 89 T CB -0.326 68.496 68.868 -0.077 0.000 0.863 89 T HN 0.661 nan 8.240 nan 0.000 0.434 90 A N 0.850 123.594 122.820 -0.126 0.000 1.930 90 A HA -0.055 4.262 4.320 -0.004 0.000 0.217 90 A C 2.640 180.166 177.584 -0.097 0.000 1.175 90 A CA 1.896 53.883 52.037 -0.083 0.000 0.627 90 A CB -0.800 18.174 19.000 -0.044 0.000 0.815 90 A HN 0.434 nan 8.150 nan 0.000 0.443 91 S N -0.531 115.101 115.700 -0.114 0.000 2.368 91 S HA -0.118 4.350 4.470 -0.004 0.000 0.225 91 S C 1.923 176.418 174.600 -0.174 0.000 1.030 91 S CA 1.423 59.562 58.200 -0.103 0.000 0.999 91 S CB -0.376 62.769 63.200 -0.092 0.000 0.844 91 S HN 0.346 nan 8.310 nan 0.000 0.459 92 V N 2.866 122.616 119.914 -0.275 0.000 2.307 92 V HA -0.161 3.956 4.120 -0.004 0.000 0.245 92 V C 2.108 178.007 176.094 -0.326 0.000 1.045 92 V CA 1.593 63.672 62.300 -0.368 0.000 1.024 92 V CB -0.801 30.758 31.823 -0.440 0.000 0.651 92 V HN 0.409 nan 8.190 nan 0.000 0.449 93 N N -0.561 117.999 118.700 -0.233 0.000 2.104 93 N HA -0.186 4.551 4.740 -0.004 0.000 0.190 93 N C 1.834 177.252 175.510 -0.153 0.000 1.024 93 N CA 1.776 54.718 53.050 -0.179 0.000 0.853 93 N CB -0.922 37.504 38.487 -0.102 0.000 1.008 93 N HN 0.546 nan 8.380 nan 0.000 0.424 94 c N 0.848 119.375 118.600 -0.122 0.000 2.446 94 c HA 0.146 4.713 4.570 -0.004 0.000 0.277 94 c C 2.762 176.743 174.090 -0.182 0.000 1.275 94 c CA 0.902 57.167 56.329 -0.107 0.000 1.727 94 c CB -1.240 41.242 42.510 -0.048 0.000 2.010 94 c HN 0.478 nan 8.230 nan 0.000 0.486 95 A N 0.403 123.144 122.820 -0.132 0.000 1.940 95 A HA -0.231 4.086 4.320 -0.004 0.000 0.219 95 A C 2.169 179.724 177.584 -0.049 0.000 1.176 95 A CA 1.999 54.043 52.037 0.012 0.000 0.631 95 A CB -0.597 18.370 19.000 -0.055 0.000 0.814 95 A HN 0.773 nan 8.150 nan 0.000 0.446 96 K N -0.505 119.727 120.400 -0.280 0.000 2.097 96 K HA -0.171 4.146 4.320 -0.004 0.000 0.206 96 K C 2.207 178.800 176.600 -0.012 0.000 1.049 96 K CA 1.656 57.746 56.287 -0.328 0.000 0.933 96 K CB -0.141 31.970 32.500 -0.647 0.000 0.717 96 K HN 0.536 nan 8.250 nan 0.000 0.442 97 K N 1.269 121.623 120.400 -0.076 0.000 2.057 97 K HA -0.094 4.223 4.320 -0.004 0.000 0.206 97 K C 2.021 178.522 176.600 -0.165 0.000 1.050 97 K CA 1.055 57.319 56.287 -0.038 0.000 0.935 97 K CB -0.011 32.490 32.500 0.002 0.000 0.715 97 K HN 0.038 nan 8.250 nan 0.000 0.439 98 I N 0.444 120.731 120.570 -0.470 0.000 2.179 98 I HA -0.253 3.915 4.170 -0.004 0.000 0.242 98 I C 2.290 178.260 176.117 -0.245 0.000 1.088 98 I CA 0.946 61.812 61.300 -0.723 0.000 1.357 98 I CB -0.263 37.092 38.000 -1.076 0.000 1.051 98 I HN 0.046 nan 8.210 nan 0.000 0.409 99 V N -0.063 119.875 119.914 0.040 0.000 2.913 99 V HA -0.166 3.952 4.120 -0.004 0.000 0.260 99 V C 2.086 178.276 176.094 0.161 0.000 1.098 99 V CA 1.881 64.287 62.300 0.178 0.000 1.121 99 V CB -0.100 31.988 31.823 0.442 0.000 0.714 99 V HN 0.366 nan 8.190 nan 0.000 0.487 100 S N -0.592 115.198 115.700 0.151 0.000 2.593 100 S HA -0.030 4.437 4.470 -0.004 0.000 0.217 100 S C 1.360 176.008 174.600 0.081 0.000 0.966 100 S CA 0.680 58.961 58.200 0.134 0.000 0.914 100 S CB -0.084 63.213 63.200 0.161 0.000 0.776 100 S HN 0.727 nan 8.310 nan 0.000 0.523 101 D N 0.757 121.191 120.400 0.056 0.000 2.348 101 D HA 0.115 4.752 4.640 -0.004 0.000 0.216 101 D C 1.468 177.780 176.300 0.020 0.000 0.970 101 D CA 1.117 55.150 54.000 0.055 0.000 0.889 101 D CB -0.023 40.830 40.800 0.090 0.000 0.912 101 D HN 0.447 nan 8.370 nan 0.000 0.524 102 G N -0.349 108.466 108.800 0.024 0.000 2.797 102 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.195 102 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.195 102 G C 0.866 175.781 174.900 0.026 0.000 1.026 102 G CA -0.089 45.022 45.100 0.019 0.000 0.759 102 G HN 0.197 nan 8.290 nan 0.000 0.475 103 N N 1.931 120.638 118.700 0.012 0.000 2.235 103 N HA 0.401 5.138 4.740 -0.004 0.000 0.209 103 N C 1.513 177.046 175.510 0.038 0.000 1.122 103 N CA 1.375 54.441 53.050 0.026 0.000 0.845 103 N CB 0.725 39.216 38.487 0.007 0.000 1.004 103 N HN 1.275 nan 8.380 nan 0.000 0.499 104 G N 1.871 110.699 108.800 0.046 0.000 2.582 104 G HA2 -0.357 3.601 3.960 -0.004 0.000 0.288 104 G HA3 -0.357 3.601 3.960 -0.004 0.000 0.288 104 G C 0.823 175.597 174.900 -0.211 0.000 1.247 104 G CA 0.371 45.498 45.100 0.045 0.000 0.972 104 G HN 0.269 nan 8.290 nan 0.000 0.557 105 M N 1.566 120.748 119.600 -0.697 0.000 2.659 105 M HA 0.033 4.511 4.480 -0.004 0.000 0.243 105 M C 1.989 178.112 176.300 -0.294 0.000 1.111 105 M CA 0.482 55.232 55.300 -0.915 0.000 1.070 105 M CB -0.357 30.743 32.600 -2.499 0.000 1.525 105 M HN 0.471 nan 8.290 nan 0.000 0.517 106 N N 1.072 119.768 118.700 -0.007 0.000 2.443 106 N HA -0.080 4.657 4.740 -0.004 0.000 0.184 106 N C 1.653 177.231 175.510 0.113 0.000 1.037 106 N CA 1.049 54.249 53.050 0.251 0.000 0.896 106 N CB -0.027 38.593 38.487 0.223 0.000 0.959 106 N HN 0.361 nan 8.380 nan 0.000 0.442 107 A N 0.570 123.355 122.820 -0.059 0.000 1.978 107 A HA -0.128 4.189 4.320 -0.004 0.000 0.220 107 A C 0.748 178.153 177.584 -0.298 0.000 1.170 107 A CA 0.666 52.542 52.037 -0.269 0.000 0.636 107 A CB -0.289 18.354 19.000 -0.597 0.000 0.810 107 A HN 0.312 nan 8.150 nan 0.000 0.448 108 W N 0.297 121.589 121.300 -0.013 0.000 2.317 108 W HA 0.377 5.032 4.660 -0.008 0.000 0.327 108 W C 0.655 177.252 176.519 0.129 0.000 1.036 108 W CA -0.824 56.548 57.345 0.046 0.000 1.419 108 W CB 0.912 30.375 29.460 0.006 0.000 1.253 108 W HN -0.005 nan 8.180 nan 0.000 0.392 109 V N 3.763 123.819 119.914 0.238 0.000 2.392 109 V HA -0.334 3.784 4.120 -0.004 0.000 0.249 109 V C 2.305 178.500 176.094 0.168 0.000 1.059 109 V CA 2.637 65.042 62.300 0.174 0.000 1.051 109 V CB -0.876 31.009 31.823 0.103 0.000 0.658 109 V HN 0.681 nan 8.190 nan 0.000 0.455 110 A N -1.196 121.741 122.820 0.194 0.000 1.972 110 A HA -0.270 4.048 4.320 -0.004 0.000 0.219 110 A C 1.930 179.601 177.584 0.145 0.000 1.169 110 A CA 1.767 53.883 52.037 0.132 0.000 0.635 110 A CB -0.807 18.287 19.000 0.157 0.000 0.810 110 A HN 0.769 nan 8.150 nan 0.000 0.446 111 W N 0.639 121.978 121.300 0.066 0.000 2.379 111 W HA -0.166 4.492 4.660 -0.003 0.000 0.307 111 W C 2.379 178.902 176.519 0.007 0.000 1.200 111 W CA 1.926 59.273 57.345 0.003 0.000 1.297 111 W CB -0.180 29.241 29.460 -0.066 0.000 1.140 111 W HN 0.291 nan 8.180 nan 0.000 0.507 112 R N 0.319 120.906 120.500 0.144 0.000 2.081 112 R HA -0.193 4.144 4.340 -0.004 0.000 0.235 112 R C 1.751 177.917 176.300 -0.223 0.000 1.131 112 R CA 2.020 58.053 56.100 -0.112 0.000 0.960 112 R CB -0.626 29.757 30.300 0.138 0.000 0.856 112 R HN 0.157 nan 8.270 nan 0.000 0.436 113 N N -0.022 118.603 118.700 -0.126 0.000 2.416 113 N HA -0.037 4.701 4.740 -0.004 0.000 0.177 113 N C 0.973 176.355 175.510 -0.214 0.000 1.036 113 N CA 0.939 53.903 53.050 -0.143 0.000 0.901 113 N CB 0.239 38.671 38.487 -0.092 0.000 0.976 113 N HN 0.326 nan 8.380 nan 0.000 0.444 114 R N -1.779 118.562 120.500 -0.265 0.000 2.513 114 R HA 0.328 4.665 4.340 -0.004 0.000 0.245 114 R C 0.947 177.117 176.300 -0.215 0.000 0.908 114 R CA 0.037 55.938 56.100 -0.331 0.000 1.023 114 R CB 0.524 30.437 30.300 -0.645 0.000 1.338 114 R HN 0.116 nan 8.270 nan 0.000 0.575 115 c N 0.481 118.889 118.600 -0.319 0.000 2.553 115 c HA 0.194 4.761 4.570 -0.004 0.000 0.447 115 c C 0.958 174.730 174.090 -0.531 0.000 1.351 115 c CA -0.464 55.678 56.329 -0.311 0.000 2.354 115 c CB 0.157 42.460 42.510 -0.346 0.000 2.905 115 c HN 0.254 nan 8.230 nan 0.000 0.554 116 K N 1.262 121.017 120.400 -1.074 0.000 2.491 116 K HA 0.279 4.596 4.320 -0.004 0.000 0.279 116 K C 1.187 177.559 176.600 -0.379 0.000 1.026 116 K CA 1.315 57.019 56.287 -0.971 0.000 1.070 116 K CB -0.219 31.576 32.500 -1.175 0.000 0.887 116 K HN 0.672 nan 8.250 nan 0.000 0.481 117 G N 2.438 111.126 108.800 -0.186 0.000 2.225 117 G HA2 -0.325 3.632 3.960 -0.004 0.000 0.254 117 G HA3 -0.325 3.632 3.960 -0.004 0.000 0.254 117 G C 0.276 175.150 174.900 -0.042 0.000 0.988 117 G CA 0.650 45.701 45.100 -0.081 0.000 0.625 117 G HN 0.853 nan 8.290 nan 0.000 0.527 118 T N -1.734 112.796 114.554 -0.040 0.000 2.824 118 T HA 0.495 4.843 4.350 -0.004 0.000 0.277 118 T C 0.144 174.883 174.700 0.065 0.000 0.975 118 T CA 0.392 62.504 62.100 0.019 0.000 0.966 118 T CB 1.669 70.570 68.868 0.055 0.000 1.054 118 T HN 0.130 nan 8.240 nan 0.000 0.533 119 D N 0.994 121.436 120.400 0.071 0.000 2.545 119 D HA 0.107 4.744 4.640 -0.004 0.000 0.227 119 D C 1.552 177.933 176.300 0.135 0.000 1.150 119 D CA -0.341 53.703 54.000 0.073 0.000 1.046 119 D CB -0.534 40.283 40.800 0.028 0.000 1.098 119 D HN 0.511 nan 8.370 nan 0.000 0.502 120 V N 0.629 120.668 119.914 0.208 0.000 2.913 120 V HA -0.153 3.964 4.120 -0.004 0.000 0.260 120 V C 2.284 178.575 176.094 0.328 0.000 1.098 120 V CA 1.832 64.356 62.300 0.374 0.000 1.121 120 V CB -1.570 30.446 31.823 0.321 0.000 0.714 120 V HN 0.429 nan 8.190 nan 0.000 0.487 121 Q N 0.931 120.840 119.800 0.181 0.000 2.234 121 Q HA -0.060 4.278 4.340 -0.004 0.000 0.206 121 Q C 2.385 178.439 176.000 0.090 0.000 0.980 121 Q CA 2.574 58.457 55.803 0.134 0.000 0.869 121 Q CB -1.253 27.535 28.738 0.084 0.000 0.912 121 Q HN 1.099 nan 8.270 nan 0.000 0.436 122 A N -0.438 122.388 122.820 0.010 0.000 1.986 122 A HA -0.140 4.178 4.320 -0.004 0.000 0.220 122 A C 1.942 179.416 177.584 -0.184 0.000 1.171 122 A CA 1.387 53.337 52.037 -0.144 0.000 0.640 122 A CB -0.879 17.948 19.000 -0.288 0.000 0.811 122 A HN 0.859 nan 8.150 nan 0.000 0.451 123 W N -0.107 121.231 121.300 0.065 0.000 2.595 123 W HA 0.086 4.744 4.660 -0.002 0.000 0.257 123 W C 1.618 178.171 176.519 0.056 0.000 1.267 123 W CA 0.874 58.263 57.345 0.072 0.000 1.300 123 W CB -0.109 29.405 29.460 0.090 0.000 1.120 123 W HN 0.529 nan 8.180 nan 0.000 0.618 124 I N -3.088 117.608 120.570 0.210 0.000 4.081 124 I HA 0.460 4.627 4.170 -0.004 0.000 0.333 124 I C 1.274 177.434 176.117 0.072 0.000 1.413 124 I CA -0.634 60.747 61.300 0.135 0.000 1.110 124 I CB -0.973 37.105 38.000 0.130 0.000 1.082 124 I HN -0.242 nan 8.210 nan 0.000 0.402 125 R N 1.842 122.367 120.500 0.042 0.000 2.522 125 R HA 0.481 4.818 4.340 -0.004 0.000 0.284 125 R C 1.295 177.601 176.300 0.011 0.000 1.032 125 R CA 0.535 56.642 56.100 0.012 0.000 1.049 125 R CB -1.074 29.213 30.300 -0.022 0.000 0.956 125 R HN 1.000 nan 8.270 nan 0.000 0.422 126 G N -0.004 108.802 108.800 0.011 0.000 2.225 126 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.254 126 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.254 126 G C 0.486 175.395 174.900 0.015 0.000 0.988 126 G CA 0.286 45.392 45.100 0.010 0.000 0.625 126 G HN 1.151 nan 8.290 nan 0.000 0.527 127 c N 1.861 120.474 118.600 0.022 0.000 2.527 127 c HA 0.581 5.149 4.570 -0.004 0.000 0.396 127 c C 1.155 175.255 174.090 0.018 0.000 1.289 127 c CA -0.786 55.555 56.329 0.021 0.000 2.047 127 c CB 0.474 43.000 42.510 0.027 0.000 2.568 127 c HN 0.465 nan 8.230 nan 0.000 0.573 128 R N 2.940 123.448 120.500 0.013 0.000 2.351 128 R HA 0.431 4.768 4.340 -0.004 0.000 0.321 128 R C -0.526 175.780 176.300 0.011 0.000 1.182 128 R CA 0.152 56.258 56.100 0.011 0.000 1.011 128 R CB -0.086 30.218 30.300 0.008 0.000 1.048 128 R HN 0.623 nan 8.270 nan 0.000 0.490 129 L N 0.000 121.231 121.223 0.014 0.000 2.949 129 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 129 L CA 0.000 54.848 54.840 0.014 0.000 0.813 129 L CB 0.000 42.073 42.059 0.023 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502