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 1n4f_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 0.000 176.628 176.600 0.046 0.000 0.988 1 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 1 K CB 0.000 32.414 32.500 -0.142 0.000 1.064 2 V N 5.213 125.139 119.914 0.020 0.000 2.333 2 V HA 0.404 4.522 4.120 -0.003 0.000 0.274 2 V C -0.184 175.961 176.094 0.085 0.000 1.028 2 V CA -0.530 61.843 62.300 0.123 0.000 0.851 2 V CB 0.173 32.063 31.823 0.112 0.000 1.000 2 V HN 0.552 nan 8.190 nan 0.000 0.456 3 F N 2.670 122.652 119.950 0.053 0.000 2.410 3 F HA 0.543 5.067 4.527 -0.005 0.000 0.334 3 F C 1.352 177.108 175.800 -0.074 0.000 1.134 3 F CA 0.621 58.590 58.000 -0.051 0.000 1.227 3 F CB 0.808 39.711 39.000 -0.163 0.000 1.194 3 F HN 0.558 nan 8.300 nan 0.000 0.571 4 G N 1.869 110.715 108.800 0.077 0.000 2.537 4 G HA2 0.200 4.158 3.960 -0.003 0.000 0.273 4 G HA3 0.200 4.158 3.960 -0.003 0.000 0.273 4 G C 0.758 175.554 174.900 -0.173 0.000 1.189 4 G CA -0.566 44.549 45.100 0.024 0.000 0.881 4 G HN 0.771 nan 8.290 nan 0.000 0.535 5 R N -0.225 120.192 120.500 -0.140 0.000 2.082 5 R HA -0.120 4.217 4.340 -0.003 0.000 0.234 5 R C 2.416 178.626 176.300 -0.150 0.000 1.136 5 R CA 2.129 58.083 56.100 -0.245 0.000 0.935 5 R CB -0.704 29.688 30.300 0.154 0.000 0.842 5 R HN 0.534 nan 8.270 nan 0.000 0.430 6 c N 0.714 119.294 118.600 -0.034 0.000 2.435 6 c HA -0.027 4.541 4.570 -0.003 0.000 0.279 6 c C 2.521 176.602 174.090 -0.015 0.000 1.321 6 c CA 0.712 57.034 56.329 -0.012 0.000 1.752 6 c CB -0.804 41.712 42.510 0.010 0.000 1.959 6 c HN 0.656 nan 8.230 nan 0.000 0.500 7 E N 0.602 120.804 120.200 0.004 0.000 2.077 7 E HA -0.229 4.119 4.350 -0.003 0.000 0.193 7 E C 2.047 178.723 176.600 0.127 0.000 0.989 7 E CA 1.059 57.510 56.400 0.085 0.000 0.800 7 E CB -0.153 29.620 29.700 0.121 0.000 0.746 7 E HN 0.508 nan 8.360 nan 0.000 0.452 8 L N 0.792 121.999 121.223 -0.027 0.000 2.056 8 L HA -0.016 4.322 4.340 -0.003 0.000 0.207 8 L C 2.274 179.003 176.870 -0.234 0.000 1.078 8 L CA 2.010 56.645 54.840 -0.341 0.000 0.749 8 L CB -0.696 40.967 42.059 -0.660 0.000 0.901 8 L HN 0.171 nan 8.230 nan 0.000 0.433 9 A N -0.312 122.421 122.820 -0.146 0.000 1.908 9 A HA -0.189 4.129 4.320 -0.003 0.000 0.218 9 A C 2.462 180.016 177.584 -0.050 0.000 1.181 9 A CA 2.069 54.068 52.037 -0.064 0.000 0.627 9 A CB -1.233 17.764 19.000 -0.004 0.000 0.818 9 A HN 0.572 nan 8.150 nan 0.000 0.445 10 A N -0.311 122.490 122.820 -0.033 0.000 1.902 10 A HA 0.161 4.479 4.320 -0.003 0.000 0.217 10 A C 2.520 180.082 177.584 -0.037 0.000 1.181 10 A CA 2.177 54.200 52.037 -0.022 0.000 0.623 10 A CB -1.027 17.973 19.000 -0.000 0.000 0.818 10 A HN 1.086 nan 8.150 nan 0.000 0.443 11 A N -0.611 122.194 122.820 -0.026 0.000 1.898 11 A HA -0.101 4.217 4.320 -0.003 0.000 0.216 11 A C 2.268 179.841 177.584 -0.019 0.000 1.181 11 A CA 1.801 53.833 52.037 -0.007 0.000 0.620 11 A CB -0.531 18.492 19.000 0.040 0.000 0.819 11 A HN 0.523 nan 8.150 nan 0.000 0.442 12 M N -0.907 118.629 119.600 -0.107 0.000 2.175 12 M HA -0.139 4.339 4.480 -0.003 0.000 0.264 12 M C 2.264 178.489 176.300 -0.124 0.000 1.063 12 M CA 1.965 57.174 55.300 -0.151 0.000 1.119 12 M CB -0.263 32.209 32.600 -0.212 0.000 1.377 12 M HN 0.490 nan 8.290 nan 0.000 0.415 13 K N 0.692 121.041 120.400 -0.086 0.000 2.025 13 K HA -0.198 4.120 4.320 -0.003 0.000 0.207 13 K C 2.115 178.666 176.600 -0.081 0.000 1.049 13 K CA 1.438 57.687 56.287 -0.064 0.000 0.933 13 K CB -0.122 32.358 32.500 -0.033 0.000 0.714 13 K HN 0.163 nan 8.250 nan 0.000 0.438 14 R N -0.273 120.158 120.500 -0.114 0.000 2.127 14 R HA -0.156 4.182 4.340 -0.003 0.000 0.238 14 R C 1.081 177.234 176.300 -0.244 0.000 1.134 14 R CA 1.878 57.867 56.100 -0.185 0.000 0.975 14 R CB -0.216 29.934 30.300 -0.250 0.000 0.865 14 R HN 0.424 nan 8.270 nan 0.000 0.447 15 H N -1.444 117.551 119.070 -0.125 0.000 2.533 15 H HA 0.208 4.762 4.556 -0.003 0.000 0.271 15 H C 0.725 175.942 175.328 -0.186 0.000 1.000 15 H CA 0.481 56.434 56.048 -0.157 0.000 1.149 15 H CB 0.845 30.486 29.762 -0.201 0.000 1.375 15 H HN 0.562 nan 8.280 nan 0.000 0.582 16 G N 0.667 109.428 108.800 -0.066 0.000 2.160 16 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.244 16 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.244 16 G C 0.874 175.703 174.900 -0.119 0.000 1.022 16 G CA 0.364 45.430 45.100 -0.057 0.000 0.741 16 G HN 0.438 nan 8.290 nan 0.000 0.508 17 L N 0.590 121.654 121.223 -0.265 0.000 2.341 17 L HA 0.113 4.451 4.340 -0.003 0.000 0.214 17 L C 1.289 178.044 176.870 -0.192 0.000 1.115 17 L CA 0.686 55.215 54.840 -0.519 0.000 0.820 17 L CB -0.255 41.197 42.059 -1.011 0.000 0.944 17 L HN 0.531 nan 8.230 nan 0.000 0.452 18 D N 0.579 120.958 120.400 -0.034 0.000 2.412 18 D HA -0.115 4.522 4.640 -0.003 0.000 0.257 18 D C 0.160 176.567 176.300 0.178 0.000 1.217 18 D CA 0.169 54.239 54.000 0.117 0.000 0.897 18 D CB 0.417 41.261 40.800 0.073 0.000 1.132 18 D HN 0.079 nan 8.370 nan 0.000 0.493 19 N N 0.323 119.184 118.700 0.268 0.000 2.828 19 N HA -0.268 4.470 4.740 -0.003 0.000 0.248 19 N C -0.496 175.159 175.510 0.243 0.000 1.044 19 N CA 0.440 53.621 53.050 0.218 0.000 0.851 19 N CB -2.150 36.406 38.487 0.115 0.000 1.136 19 N HN 0.682 nan 8.380 nan 0.000 0.572 20 Y N 2.666 123.102 120.300 0.226 0.000 2.650 20 Y HA 0.045 4.594 4.550 -0.003 0.000 0.331 20 Y C 1.207 177.305 175.900 0.331 0.000 1.165 20 Y CA 0.437 58.651 58.100 0.191 0.000 1.473 20 Y CB 0.437 38.925 38.460 0.047 0.000 1.224 20 Y HN 0.032 nan 8.280 nan 0.000 0.533 21 R N 3.799 124.146 120.500 -0.255 0.000 3.758 21 R HA -0.208 4.130 4.340 -0.003 0.000 0.299 21 R C 1.016 177.315 176.300 -0.002 0.000 1.182 21 R CA 0.986 57.048 56.100 -0.063 0.000 0.809 21 R CB -2.265 28.139 30.300 0.172 0.000 1.249 21 R HN 1.459 nan 8.270 nan 0.000 0.497 22 G N -1.691 107.093 108.800 -0.027 0.000 2.179 22 G HA2 -0.382 3.576 3.960 -0.003 0.000 0.260 22 G HA3 -0.382 3.576 3.960 -0.003 0.000 0.260 22 G C -0.192 174.600 174.900 -0.181 0.000 0.977 22 G CA 0.465 45.490 45.100 -0.125 0.000 0.641 22 G HN 0.373 nan 8.290 nan 0.000 0.533 23 Y N 2.499 122.860 120.300 0.102 0.000 2.477 23 Y HA 0.505 5.053 4.550 -0.003 0.000 0.349 23 Y C 1.312 177.321 175.900 0.182 0.000 0.977 23 Y CA -0.202 57.922 58.100 0.040 0.000 1.214 23 Y CB 0.889 39.224 38.460 -0.209 0.000 1.124 23 Y HN 0.386 nan 8.280 nan 0.000 0.521 24 S N 2.492 118.325 115.700 0.221 0.000 2.576 24 S HA -0.047 4.421 4.470 -0.003 0.000 0.272 24 S C 1.224 176.013 174.600 0.314 0.000 1.352 24 S CA -0.733 57.604 58.200 0.229 0.000 1.021 24 S CB 0.715 64.008 63.200 0.156 0.000 0.887 24 S HN 0.769 nan 8.310 nan 0.000 0.542 25 L N 2.960 124.357 121.223 0.291 0.000 2.043 25 L HA 0.050 4.388 4.340 -0.003 0.000 0.212 25 L C 2.431 179.465 176.870 0.274 0.000 1.075 25 L CA 2.524 57.547 54.840 0.306 0.000 0.752 25 L CB -1.512 40.650 42.059 0.173 0.000 0.891 25 L HN 1.004 nan 8.230 nan 0.000 0.432 26 G N -0.936 108.004 108.800 0.234 0.000 2.450 26 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.220 26 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.220 26 G C 1.487 176.497 174.900 0.182 0.000 1.130 26 G CA 0.802 46.060 45.100 0.262 0.000 0.760 26 G HN 0.491 nan 8.290 nan 0.000 0.557 27 N N 0.171 118.955 118.700 0.141 0.000 2.120 27 N HA -0.117 4.621 4.740 -0.003 0.000 0.188 27 N C 1.967 177.364 175.510 -0.188 0.000 1.024 27 N CA 1.254 54.328 53.050 0.041 0.000 0.852 27 N CB -0.266 38.185 38.487 -0.060 0.000 1.003 27 N HN 0.606 nan 8.380 nan 0.000 0.424 28 W N 0.987 122.226 121.300 -0.102 0.000 2.453 28 W HA 0.009 4.667 4.660 -0.003 0.000 0.289 28 W C 2.347 178.733 176.519 -0.221 0.000 1.215 28 W CA -0.056 57.139 57.345 -0.250 0.000 1.297 28 W CB -0.670 28.645 29.460 -0.241 0.000 1.113 28 W HN -0.203 nan 8.180 nan 0.000 0.551 29 V N -0.235 119.729 119.914 0.083 0.000 2.295 29 V HA -0.350 3.768 4.120 -0.003 0.000 0.246 29 V C 2.212 178.158 176.094 -0.248 0.000 1.049 29 V CA 1.767 64.081 62.300 0.024 0.000 1.024 29 V CB -1.329 30.581 31.823 0.146 0.000 0.648 29 V HN 0.423 nan 8.190 nan 0.000 0.447 30 c N 0.455 118.704 118.600 -0.586 0.000 2.413 30 c HA -0.169 4.399 4.570 -0.003 0.000 0.276 30 c C 3.110 176.847 174.090 -0.589 0.000 1.236 30 c CA 1.032 56.644 56.329 -1.195 0.000 1.735 30 c CB -1.260 40.702 42.510 -0.913 0.000 2.031 30 c HN 0.594 nan 8.230 nan 0.000 0.474 31 A N 0.422 123.096 122.820 -0.243 0.000 1.883 31 A HA 0.037 4.355 4.320 -0.003 0.000 0.217 31 A C 2.510 179.982 177.584 -0.186 0.000 1.186 31 A CA 2.546 54.498 52.037 -0.142 0.000 0.624 31 A CB -1.326 17.483 19.000 -0.319 0.000 0.822 31 A HN 0.906 nan 8.150 nan 0.000 0.444 32 A N -0.151 122.563 122.820 -0.177 0.000 1.908 32 A HA -0.185 4.133 4.320 -0.003 0.000 0.218 32 A C 2.065 179.542 177.584 -0.179 0.000 1.181 32 A CA 2.517 54.512 52.037 -0.071 0.000 0.627 32 A CB -0.453 18.587 19.000 0.065 0.000 0.818 32 A HN 0.513 nan 8.150 nan 0.000 0.445 33 K N -0.559 119.539 120.400 -0.503 0.000 2.009 33 K HA -0.127 4.191 4.320 -0.003 0.000 0.210 33 K C 1.242 177.416 176.600 -0.710 0.000 1.049 33 K CA 1.962 57.565 56.287 -1.141 0.000 0.929 33 K CB -0.637 30.879 32.500 -1.639 0.000 0.714 33 K HN 0.360 nan 8.250 nan 0.000 0.440 34 F N 1.039 120.800 119.950 -0.315 0.000 2.710 34 F HA 0.152 4.676 4.527 -0.004 0.000 0.298 34 F C 1.989 177.737 175.800 -0.086 0.000 1.137 34 F CA 0.451 58.347 58.000 -0.174 0.000 1.444 34 F CB 0.020 38.930 39.000 -0.149 0.000 1.111 34 F HN 0.098 nan 8.300 nan 0.000 0.580 35 E N -0.401 119.839 120.200 0.068 0.000 2.075 35 E HA -0.025 4.323 4.350 -0.003 0.000 0.190 35 E C 2.032 178.665 176.600 0.055 0.000 0.969 35 E CA 1.525 57.980 56.400 0.092 0.000 0.815 35 E CB -0.264 29.505 29.700 0.114 0.000 0.776 35 E HN 0.366 nan 8.360 nan 0.000 0.457 36 S N -0.492 115.214 115.700 0.010 0.000 2.632 36 S HA 0.095 4.562 4.470 -0.003 0.000 0.237 36 S C 0.610 175.206 174.600 -0.007 0.000 1.037 36 S CA 0.199 58.414 58.200 0.026 0.000 1.009 36 S CB 0.309 63.549 63.200 0.066 0.000 0.974 36 S HN 0.067 nan 8.310 nan 0.000 0.544 37 N N 0.871 119.493 118.700 -0.129 0.000 2.741 37 N HA -0.216 4.522 4.740 -0.003 0.000 0.250 37 N C -0.432 175.023 175.510 -0.092 0.000 1.115 37 N CA 0.951 53.865 53.050 -0.227 0.000 0.724 37 N CB -2.221 36.218 38.487 -0.081 0.000 1.090 37 N HN 0.532 nan 8.380 nan 0.000 0.558 38 F N -3.629 116.321 119.950 -0.000 0.000 2.884 38 F HA -0.251 4.274 4.527 -0.004 0.000 0.294 38 F C 0.715 176.594 175.800 0.131 0.000 0.723 38 F CA 0.718 58.747 58.000 0.048 0.000 1.294 38 F CB -2.128 36.925 39.000 0.089 0.000 1.551 38 F HN 0.404 nan 8.300 nan 0.000 0.363 39 N N 0.907 119.756 118.700 0.249 0.000 2.457 39 N HA 0.320 5.058 4.740 -0.003 0.000 0.250 39 N C 1.147 176.762 175.510 0.175 0.000 0.982 39 N CA 0.603 53.772 53.050 0.197 0.000 0.941 39 N CB 1.215 39.778 38.487 0.126 0.000 1.120 39 N HN 0.197 nan 8.380 nan 0.000 0.505 40 T N 0.846 115.523 114.554 0.206 0.000 2.881 40 T HA -0.144 4.204 4.350 -0.003 0.000 0.270 40 T C 1.044 175.825 174.700 0.134 0.000 1.068 40 T CA 1.201 63.406 62.100 0.174 0.000 1.131 40 T CB -0.119 68.870 68.868 0.202 0.000 0.871 40 T HN 0.581 nan 8.240 nan 0.000 0.479 41 Q N 0.915 120.784 119.800 0.116 0.000 2.444 41 Q HA 0.407 4.744 4.340 -0.003 0.000 0.206 41 Q C 0.963 177.014 176.000 0.085 0.000 0.948 41 Q CA -0.017 55.845 55.803 0.098 0.000 0.946 41 Q CB -0.056 28.728 28.738 0.077 0.000 1.027 41 Q HN 0.716 nan 8.270 nan 0.000 0.513 42 A N 1.917 124.785 122.820 0.080 0.000 2.520 42 A HA 0.225 4.543 4.320 -0.003 0.000 0.245 42 A C 0.403 177.992 177.584 0.008 0.000 1.072 42 A CA 0.362 52.428 52.037 0.047 0.000 0.761 42 A CB 0.079 19.110 19.000 0.052 0.000 1.004 42 A HN 0.233 nan 8.150 nan 0.000 0.499 43 T N 0.279 114.805 114.554 -0.047 0.000 2.912 43 T HA 0.694 5.042 4.350 -0.003 0.000 0.299 43 T C -0.886 173.727 174.700 -0.145 0.000 1.052 43 T CA -0.957 61.033 62.100 -0.182 0.000 0.996 43 T CB 1.380 70.115 68.868 -0.221 0.000 1.070 43 T HN 0.602 nan 8.240 nan 0.000 0.465 44 N N 0.415 119.001 118.700 -0.190 0.000 2.478 44 N HA 0.491 5.229 4.740 -0.003 0.000 0.291 44 N C -1.159 174.284 175.510 -0.111 0.000 1.090 44 N CA -0.828 52.160 53.050 -0.103 0.000 0.911 44 N CB 2.217 40.677 38.487 -0.045 0.000 1.546 44 N HN 0.677 nan 8.380 nan 0.000 0.500 45 R N 1.408 121.863 120.500 -0.075 0.000 2.490 45 R HA 0.325 4.663 4.340 -0.003 0.000 0.280 45 R C -0.739 175.548 176.300 -0.021 0.000 1.077 45 R CA -0.001 56.069 56.100 -0.050 0.000 1.065 45 R CB 0.260 30.541 30.300 -0.030 0.000 1.003 45 R HN 0.604 nan 8.270 nan 0.000 0.470 46 N N 0.421 119.117 118.700 -0.007 0.000 2.477 46 N HA 0.211 4.949 4.740 -0.003 0.000 0.284 46 N C 0.250 175.764 175.510 0.006 0.000 1.182 46 N CA -0.707 52.348 53.050 0.008 0.000 0.949 46 N CB 1.558 40.060 38.487 0.025 0.000 1.204 46 N HN 0.532 nan 8.380 nan 0.000 0.526 47 T N -0.068 114.492 114.554 0.009 0.000 2.699 47 T HA -0.196 4.152 4.350 -0.003 0.000 0.268 47 T C 1.082 175.783 174.700 0.002 0.000 1.036 47 T CA 1.650 63.754 62.100 0.006 0.000 1.147 47 T CB -0.423 68.450 68.868 0.009 0.000 0.862 47 T HN 0.734 nan 8.240 nan 0.000 0.446 48 D N 0.545 120.946 120.400 0.003 0.000 2.378 48 D HA 0.132 4.770 4.640 -0.003 0.000 0.227 48 D C 1.515 177.803 176.300 -0.020 0.000 1.012 48 D CA 0.904 54.898 54.000 -0.009 0.000 0.905 48 D CB -0.750 40.043 40.800 -0.011 0.000 0.895 48 D HN 0.529 nan 8.370 nan 0.000 0.532 49 G N -0.228 108.565 108.800 -0.012 0.000 2.213 49 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.236 49 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.236 49 G C 0.516 175.413 174.900 -0.005 0.000 0.991 49 G CA 0.434 45.527 45.100 -0.012 0.000 0.629 49 G HN 0.837 nan 8.290 nan 0.000 0.517 50 S N -0.366 115.330 115.700 -0.006 0.000 2.641 50 S HA 0.746 5.214 4.470 -0.003 0.000 0.261 50 S C 0.047 174.671 174.600 0.040 0.000 1.257 50 S CA 0.802 59.013 58.200 0.019 0.000 0.983 50 S CB 1.909 65.113 63.200 0.007 0.000 0.990 50 S HN 0.777 nan 8.310 nan 0.000 0.572 51 T N 0.845 115.453 114.554 0.090 0.000 2.909 51 T HA 0.494 4.842 4.350 -0.003 0.000 0.299 51 T C -1.727 172.955 174.700 -0.031 0.000 1.073 51 T CA -0.683 61.394 62.100 -0.038 0.000 0.999 51 T CB 1.561 70.347 68.868 -0.137 0.000 1.098 51 T HN 0.617 nan 8.240 nan 0.000 0.477 52 D N 1.117 121.412 120.400 -0.175 0.000 2.168 52 D HA 0.497 5.135 4.640 -0.003 0.000 0.246 52 D C -1.027 175.106 176.300 -0.277 0.000 1.050 52 D CA 0.001 53.978 54.000 -0.039 0.000 0.857 52 D CB 1.053 41.870 40.800 0.029 0.000 1.169 52 D HN 0.376 nan 8.370 nan 0.000 0.453 53 Y N 0.249 120.614 120.300 0.108 0.000 2.462 53 Y HA 0.532 5.084 4.550 0.003 0.000 0.346 53 Y C 1.078 177.036 175.900 0.095 0.000 0.976 53 Y CA -0.452 57.703 58.100 0.092 0.000 1.044 53 Y CB 2.143 40.653 38.460 0.083 0.000 1.230 53 Y HN 0.626 nan 8.280 nan 0.000 0.455 54 G N 1.641 110.564 108.800 0.205 0.000 2.741 54 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.222 54 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.222 54 G C 0.519 175.491 174.900 0.120 0.000 1.364 54 G CA -0.064 45.130 45.100 0.158 0.000 0.866 54 G HN 0.803 nan 8.290 nan 0.000 0.555 55 I N -0.295 120.330 120.570 0.092 0.000 2.315 55 I HA -0.035 4.133 4.170 -0.003 0.000 0.251 55 I C 1.955 178.096 176.117 0.040 0.000 1.125 55 I CA 2.017 63.351 61.300 0.058 0.000 1.392 55 I CB -0.111 37.878 38.000 -0.019 0.000 1.065 55 I HN 0.394 nan 8.210 nan 0.000 0.424 56 L N 0.381 121.645 121.223 0.068 0.000 3.066 56 L HA 0.246 4.584 4.340 -0.003 0.000 0.265 56 L C -0.007 177.060 176.870 0.328 0.000 1.232 56 L CA -0.247 54.659 54.840 0.110 0.000 1.031 56 L CB 0.124 42.197 42.059 0.023 0.000 1.379 56 L HN 0.103 nan 8.230 nan 0.000 0.563 57 Q N 1.153 121.093 119.800 0.234 0.000 2.431 57 Q HA -0.185 4.153 4.340 -0.003 0.000 0.344 57 Q C -0.147 176.017 176.000 0.272 0.000 1.384 57 Q CA 0.999 56.940 55.803 0.229 0.000 0.984 57 Q CB -1.498 27.364 28.738 0.207 0.000 1.204 57 Q HN 0.517 nan 8.270 nan 0.000 0.392 58 I N 1.162 121.903 120.570 0.284 0.000 2.471 58 I HA 0.040 4.208 4.170 -0.003 0.000 0.286 58 I C 1.326 177.659 176.117 0.361 0.000 1.079 58 I CA 0.081 61.539 61.300 0.264 0.000 1.398 58 I CB 0.492 38.618 38.000 0.210 0.000 1.403 58 I HN 0.177 nan 8.210 nan 0.000 0.530 59 N N 3.915 122.858 118.700 0.406 0.000 2.530 59 N HA 0.006 4.744 4.740 -0.003 0.000 0.273 59 N C 0.938 176.677 175.510 0.381 0.000 1.173 59 N CA -0.070 53.223 53.050 0.404 0.000 0.967 59 N CB 1.161 39.892 38.487 0.407 0.000 1.109 59 N HN 0.700 nan 8.380 nan 0.000 0.453 60 S N 2.835 118.703 115.700 0.281 0.000 2.562 60 S HA -0.041 4.427 4.470 -0.003 0.000 0.221 60 S C 1.641 176.222 174.600 -0.032 0.000 0.975 60 S CA 0.038 58.328 58.200 0.151 0.000 0.918 60 S CB 0.151 63.474 63.200 0.205 0.000 0.772 60 S HN 0.671 nan 8.310 nan 0.000 0.531 61 R N 0.487 120.918 120.500 -0.115 0.000 2.090 61 R HA 0.117 4.455 4.340 -0.003 0.000 0.228 61 R C 1.146 176.997 176.300 -0.749 0.000 1.110 61 R CA 1.518 57.344 56.100 -0.457 0.000 0.973 61 R CB -0.449 29.514 30.300 -0.561 0.000 0.869 61 R HN 0.605 nan 8.270 nan 0.000 0.440 62 W N -2.671 118.423 121.300 -0.344 0.000 2.893 62 W HA 0.273 4.929 4.660 -0.005 0.000 0.253 62 W C 1.298 177.349 176.519 -0.779 0.000 1.171 62 W CA -0.528 56.368 57.345 -0.748 0.000 1.480 62 W CB -0.231 28.418 29.460 -1.352 0.000 0.963 62 W HN -0.010 nan 8.180 nan 0.000 0.637 63 W N -0.094 121.326 121.300 0.199 0.000 2.699 63 W HA 0.232 4.888 4.660 -0.006 0.000 0.265 63 W C 0.820 177.369 176.519 0.050 0.000 1.210 63 W CA 0.225 57.641 57.345 0.118 0.000 1.414 63 W CB -0.341 29.182 29.460 0.105 0.000 1.043 63 W HN -0.314 nan 8.180 nan 0.000 0.599 64 c N -0.464 118.250 118.600 0.191 0.000 3.080 64 c HA 0.604 5.172 4.570 -0.003 0.000 0.307 64 c C -0.512 173.563 174.090 -0.024 0.000 1.311 64 c CA -1.283 55.084 56.329 0.062 0.000 1.533 64 c CB 1.106 43.627 42.510 0.017 0.000 1.970 64 c HN 0.159 nan 8.230 nan 0.000 0.467 65 N N 1.391 120.052 118.700 -0.064 0.000 2.437 65 N HA 0.328 5.066 4.740 -0.003 0.000 0.259 65 N C -0.025 175.413 175.510 -0.121 0.000 0.983 65 N CA -0.051 52.953 53.050 -0.076 0.000 0.937 65 N CB 1.029 39.482 38.487 -0.056 0.000 1.122 65 N HN 0.910 nan 8.380 nan 0.000 0.499 66 D N 2.178 122.516 120.400 -0.103 0.000 2.431 66 D HA 0.182 4.820 4.640 -0.003 0.000 0.213 66 D C 1.063 177.347 176.300 -0.028 0.000 1.130 66 D CA 0.210 54.150 54.000 -0.099 0.000 0.834 66 D CB -0.369 40.397 40.800 -0.057 0.000 0.985 66 D HN 0.657 nan 8.370 nan 0.000 0.504 67 G N 2.053 110.834 108.800 -0.032 0.000 2.189 67 G HA2 -0.390 3.568 3.960 -0.003 0.000 0.267 67 G HA3 -0.390 3.568 3.960 -0.003 0.000 0.267 67 G C 0.939 175.833 174.900 -0.010 0.000 0.975 67 G CA 0.587 45.675 45.100 -0.020 0.000 0.644 67 G HN 0.656 nan 8.290 nan 0.000 0.537 68 R N -1.274 119.225 120.500 -0.001 0.000 2.569 68 R HA 0.373 4.711 4.340 -0.003 0.000 0.422 68 R C -0.146 176.150 176.300 -0.007 0.000 0.980 68 R CA 0.372 56.474 56.100 0.002 0.000 1.164 68 R CB -0.049 30.264 30.300 0.022 0.000 1.520 68 R HN 0.140 nan 8.270 nan 0.000 0.567 69 T N 3.228 117.768 114.554 -0.024 0.000 3.375 69 T HA 0.325 4.673 4.350 -0.003 0.000 0.363 69 T C -2.587 172.065 174.700 -0.082 0.000 1.837 69 T CA -1.461 60.610 62.100 -0.049 0.000 1.445 69 T CB 1.135 69.971 68.868 -0.052 0.000 1.089 69 T HN 0.047 nan 8.240 nan 0.000 0.722 70 P HA 0.260 nan 4.420 nan 0.000 0.262 70 P C 1.021 178.258 177.300 -0.106 0.000 1.182 70 P CA 0.913 63.968 63.100 -0.075 0.000 0.761 70 P CB 0.291 31.958 31.700 -0.055 0.000 0.795 71 G N 1.376 110.105 108.800 -0.118 0.000 2.140 71 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.211 71 G HA3 -0.153 3.805 3.960 -0.003 0.000 0.211 71 G C 0.177 174.938 174.900 -0.231 0.000 1.013 71 G CA 0.087 45.097 45.100 -0.151 0.000 0.705 71 G HN 0.824 nan 8.290 nan 0.000 0.508 72 S N -1.159 114.410 115.700 -0.218 0.000 2.690 72 S HA 0.815 5.283 4.470 -0.003 0.000 0.291 72 S C 1.340 175.798 174.600 -0.236 0.000 1.138 72 S CA -0.570 57.456 58.200 -0.289 0.000 1.013 72 S CB 1.947 65.009 63.200 -0.230 0.000 1.053 72 S HN 0.164 nan 8.310 nan 0.000 0.539 73 R N 0.958 121.294 120.500 -0.273 0.000 2.128 73 R HA 0.189 4.526 4.340 -0.003 0.000 0.211 73 R C 0.172 176.418 176.300 -0.091 0.000 1.067 73 R CA 0.555 56.557 56.100 -0.162 0.000 1.010 73 R CB -1.444 28.784 30.300 -0.120 0.000 0.922 73 R HN 0.848 nan 8.270 nan 0.000 0.457 74 N N 0.947 119.600 118.700 -0.079 0.000 2.740 74 N HA -0.155 4.583 4.740 -0.003 0.000 0.248 74 N C 0.405 175.935 175.510 0.033 0.000 1.062 74 N CA 0.206 53.248 53.050 -0.012 0.000 0.704 74 N CB -1.322 37.155 38.487 -0.017 0.000 0.968 74 N HN 0.231 nan 8.380 nan 0.000 0.547 75 L N -1.592 119.655 121.223 0.040 0.000 2.265 75 L HA -0.126 4.212 4.340 -0.003 0.000 0.215 75 L C 1.942 178.943 176.870 0.218 0.000 1.117 75 L CA 1.183 56.089 54.840 0.109 0.000 0.782 75 L CB -0.182 41.897 42.059 0.034 0.000 0.914 75 L HN 0.448 nan 8.230 nan 0.000 0.441 76 c N -0.440 118.317 118.600 0.261 0.000 2.697 76 c HA 0.160 4.728 4.570 -0.003 0.000 0.267 76 c C 1.254 175.405 174.090 0.102 0.000 1.278 76 c CA -0.639 55.807 56.329 0.195 0.000 1.708 76 c CB -1.690 40.941 42.510 0.203 0.000 1.860 76 c HN 0.703 nan 8.230 nan 0.000 0.589 77 N N 0.736 119.485 118.700 0.082 0.000 2.688 77 N HA -0.226 4.512 4.740 -0.003 0.000 0.258 77 N C -0.972 174.554 175.510 0.026 0.000 1.016 77 N CA 0.595 53.670 53.050 0.041 0.000 0.747 77 N CB -1.109 37.398 38.487 0.035 0.000 0.895 77 N HN 0.637 nan 8.380 nan 0.000 0.543 78 I N 0.195 120.778 120.570 0.021 0.000 2.841 78 I HA 0.545 4.713 4.170 -0.003 0.000 0.298 78 I C -2.428 173.673 176.117 -0.028 0.000 1.304 78 I CA -1.892 59.408 61.300 0.000 0.000 1.019 78 I CB 2.217 40.222 38.000 0.009 0.000 1.282 78 I HN -0.073 nan 8.210 nan 0.000 0.432 79 P HA 0.154 nan 4.420 nan 0.000 0.275 79 P C 0.484 177.699 177.300 -0.141 0.000 1.227 79 P CA -0.109 62.938 63.100 -0.087 0.000 0.781 79 P CB 0.896 32.555 31.700 -0.068 0.000 0.906 80 c N 1.464 119.899 118.600 -0.275 0.000 2.411 80 c HA -0.135 4.433 4.570 -0.003 0.000 0.279 80 c C 2.928 176.798 174.090 -0.367 0.000 1.288 80 c CA 1.781 57.805 56.329 -0.509 0.000 1.764 80 c CB -1.896 39.819 42.510 -1.325 0.000 1.974 80 c HN 0.710 nan 8.230 nan 0.000 0.498 81 S N 1.978 117.537 115.700 -0.234 0.000 2.419 81 S HA -0.123 4.345 4.470 -0.003 0.000 0.235 81 S C 1.893 176.480 174.600 -0.021 0.000 1.019 81 S CA 1.347 59.506 58.200 -0.068 0.000 0.982 81 S CB -0.507 62.674 63.200 -0.032 0.000 0.789 81 S HN 0.656 nan 8.310 nan 0.000 0.490 82 A N 1.725 124.521 122.820 -0.039 0.000 2.070 82 A HA 0.212 4.530 4.320 -0.003 0.000 0.220 82 A C 2.076 179.663 177.584 0.006 0.000 1.159 82 A CA 1.056 53.085 52.037 -0.013 0.000 0.656 82 A CB -0.722 18.266 19.000 -0.020 0.000 0.800 82 A HN 0.614 nan 8.150 nan 0.000 0.453 83 L N -0.868 120.364 121.223 0.015 0.000 2.599 83 L HA 0.122 4.460 4.340 -0.003 0.000 0.230 83 L C 1.290 178.218 176.870 0.097 0.000 1.141 83 L CA 0.076 54.950 54.840 0.055 0.000 0.877 83 L CB -0.198 41.914 42.059 0.089 0.000 1.009 83 L HN 0.330 nan 8.230 nan 0.000 0.447 84 L N -1.616 119.665 121.223 0.096 0.000 2.640 84 L HA 0.158 4.496 4.340 -0.003 0.000 0.230 84 L C 1.375 178.300 176.870 0.091 0.000 1.123 84 L CA -0.132 54.777 54.840 0.115 0.000 0.900 84 L CB 0.264 42.401 42.059 0.130 0.000 1.146 84 L HN 0.099 nan 8.230 nan 0.000 0.484 85 S N 0.156 115.898 115.700 0.071 0.000 2.573 85 S HA -0.037 4.431 4.470 -0.003 0.000 0.277 85 S C 1.578 176.233 174.600 0.092 0.000 1.346 85 S CA 0.245 58.483 58.200 0.063 0.000 1.034 85 S CB 1.011 64.237 63.200 0.043 0.000 0.879 85 S HN 0.404 nan 8.310 nan 0.000 0.528 86 S N 1.671 117.417 115.700 0.076 0.000 2.447 86 S HA -0.069 4.399 4.470 -0.003 0.000 0.233 86 S C 0.447 175.140 174.600 0.155 0.000 1.006 86 S CA 0.615 58.869 58.200 0.090 0.000 0.957 86 S CB -0.363 62.839 63.200 0.003 0.000 0.773 86 S HN 0.799 nan 8.310 nan 0.000 0.507 87 D N 2.022 122.487 120.400 0.109 0.000 2.339 87 D HA 0.177 4.815 4.640 -0.003 0.000 0.241 87 D C 0.986 177.325 176.300 0.065 0.000 1.183 87 D CA -0.720 53.345 54.000 0.108 0.000 0.859 87 D CB 0.617 41.455 40.800 0.063 0.000 1.067 87 D HN 0.465 nan 8.370 nan 0.000 0.484 88 I N 0.968 121.569 120.570 0.051 0.000 3.564 88 I HA -0.013 4.155 4.170 -0.003 0.000 0.294 88 I C 1.146 177.085 176.117 -0.297 0.000 1.289 88 I CA -0.158 61.079 61.300 -0.106 0.000 1.325 88 I CB -0.228 37.660 38.000 -0.187 0.000 1.039 88 I HN 0.099 nan 8.210 nan 0.000 0.474 89 T N 2.057 116.419 114.554 -0.320 0.000 2.624 89 T HA -0.273 4.075 4.350 -0.003 0.000 0.268 89 T C 2.137 176.671 174.700 -0.278 0.000 1.041 89 T CA 2.318 64.161 62.100 -0.429 0.000 1.159 89 T CB -0.349 68.425 68.868 -0.157 0.000 0.863 89 T HN 0.665 nan 8.240 nan 0.000 0.434 90 A N 0.981 123.710 122.820 -0.152 0.000 1.902 90 A HA -0.090 4.228 4.320 -0.003 0.000 0.217 90 A C 2.643 180.161 177.584 -0.111 0.000 1.181 90 A CA 2.017 53.993 52.037 -0.101 0.000 0.623 90 A CB -0.862 18.109 19.000 -0.049 0.000 0.818 90 A HN 0.441 nan 8.150 nan 0.000 0.443 91 S N -0.622 115.006 115.700 -0.120 0.000 2.368 91 S HA -0.112 4.356 4.470 -0.003 0.000 0.225 91 S C 1.912 176.399 174.600 -0.188 0.000 1.030 91 S CA 1.370 59.507 58.200 -0.105 0.000 0.999 91 S CB -0.375 62.774 63.200 -0.084 0.000 0.844 91 S HN 0.343 nan 8.310 nan 0.000 0.459 92 V N 2.502 122.236 119.914 -0.301 0.000 2.307 92 V HA -0.210 3.908 4.120 -0.003 0.000 0.245 92 V C 1.885 177.763 176.094 -0.359 0.000 1.045 92 V CA 1.776 63.834 62.300 -0.404 0.000 1.024 92 V CB -0.931 30.577 31.823 -0.525 0.000 0.651 92 V HN 0.499 nan 8.190 nan 0.000 0.449 93 N N -0.910 117.624 118.700 -0.277 0.000 2.104 93 N HA -0.236 4.502 4.740 -0.003 0.000 0.190 93 N C 1.924 177.339 175.510 -0.159 0.000 1.024 93 N CA 1.626 54.553 53.050 -0.205 0.000 0.853 93 N CB -0.309 38.099 38.487 -0.132 0.000 1.008 93 N HN 0.522 nan 8.380 nan 0.000 0.424 94 c N 0.780 119.306 118.600 -0.124 0.000 2.446 94 c HA 0.105 4.673 4.570 -0.003 0.000 0.277 94 c C 2.861 176.854 174.090 -0.162 0.000 1.275 94 c CA 0.860 57.134 56.329 -0.092 0.000 1.727 94 c CB -1.184 41.309 42.510 -0.028 0.000 2.010 94 c HN 0.477 nan 8.230 nan 0.000 0.486 95 A N 0.306 123.049 122.820 -0.127 0.000 1.940 95 A HA -0.196 4.122 4.320 -0.003 0.000 0.219 95 A C 2.193 179.745 177.584 -0.053 0.000 1.176 95 A CA 1.872 53.912 52.037 0.005 0.000 0.631 95 A CB -0.573 18.391 19.000 -0.060 0.000 0.814 95 A HN 0.768 nan 8.150 nan 0.000 0.446 96 K N -0.426 119.814 120.400 -0.267 0.000 2.097 96 K HA -0.159 4.159 4.320 -0.003 0.000 0.206 96 K C 2.190 178.788 176.600 -0.002 0.000 1.049 96 K CA 1.616 57.721 56.287 -0.304 0.000 0.933 96 K CB -0.125 32.009 32.500 -0.610 0.000 0.717 96 K HN 0.554 nan 8.250 nan 0.000 0.442 97 K N 1.398 121.760 120.400 -0.063 0.000 2.025 97 K HA -0.110 4.208 4.320 -0.003 0.000 0.207 97 K C 1.989 178.512 176.600 -0.128 0.000 1.049 97 K CA 1.151 57.426 56.287 -0.020 0.000 0.933 97 K CB -0.046 32.466 32.500 0.020 0.000 0.714 97 K HN 0.021 nan 8.250 nan 0.000 0.438 98 I N 0.576 120.891 120.570 -0.425 0.000 2.163 98 I HA -0.257 3.911 4.170 -0.003 0.000 0.243 98 I C 2.302 178.268 176.117 -0.250 0.000 1.085 98 I CA 0.998 61.866 61.300 -0.720 0.000 1.347 98 I CB -0.265 37.080 38.000 -1.092 0.000 1.044 98 I HN 0.069 nan 8.210 nan 0.000 0.408 99 V N -0.100 119.830 119.914 0.028 0.000 2.913 99 V HA -0.191 3.927 4.120 -0.003 0.000 0.260 99 V C 2.213 178.397 176.094 0.150 0.000 1.098 99 V CA 1.958 64.354 62.300 0.160 0.000 1.121 99 V CB -0.087 31.982 31.823 0.410 0.000 0.714 99 V HN 0.371 nan 8.190 nan 0.000 0.487 100 S N -0.610 115.177 115.700 0.144 0.000 2.501 100 S HA -0.081 4.386 4.470 -0.003 0.000 0.220 100 S C 1.523 176.170 174.600 0.079 0.000 0.997 100 S CA 0.828 59.105 58.200 0.128 0.000 0.919 100 S CB -0.149 63.142 63.200 0.151 0.000 0.778 100 S HN 0.764 nan 8.310 nan 0.000 0.523 101 D N 0.826 121.261 120.400 0.058 0.000 2.265 101 D HA -0.028 4.610 4.640 -0.003 0.000 0.208 101 D C 1.432 177.750 176.300 0.029 0.000 0.977 101 D CA 1.590 55.629 54.000 0.066 0.000 0.871 101 D CB -0.094 40.778 40.800 0.120 0.000 0.925 101 D HN 0.468 nan 8.370 nan 0.000 0.485 102 G N -0.998 107.815 108.800 0.021 0.000 3.709 102 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.196 102 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.196 102 G C 0.772 175.682 174.900 0.017 0.000 1.177 102 G CA 0.047 45.155 45.100 0.013 0.000 0.906 102 G HN 0.193 nan 8.290 nan 0.000 0.416 103 N N 2.371 121.070 118.700 -0.002 0.000 2.268 103 N HA 0.336 5.074 4.740 -0.003 0.000 0.204 103 N C 1.562 177.087 175.510 0.024 0.000 1.124 103 N CA 1.299 54.357 53.050 0.014 0.000 0.838 103 N CB 0.913 39.399 38.487 -0.001 0.000 0.994 103 N HN 1.173 nan 8.380 nan 0.000 0.489 104 G N 2.116 110.929 108.800 0.022 0.000 2.596 104 G HA2 -0.365 3.593 3.960 -0.003 0.000 0.295 104 G HA3 -0.365 3.593 3.960 -0.003 0.000 0.295 104 G C 0.841 175.619 174.900 -0.203 0.000 1.240 104 G CA 0.407 45.512 45.100 0.009 0.000 0.985 104 G HN 0.266 nan 8.290 nan 0.000 0.555 105 M N 1.556 120.784 119.600 -0.621 0.000 2.630 105 M HA 0.015 4.493 4.480 -0.003 0.000 0.254 105 M C 2.038 178.201 176.300 -0.229 0.000 1.092 105 M CA 0.661 55.458 55.300 -0.840 0.000 1.087 105 M CB -0.390 30.749 32.600 -2.435 0.000 1.453 105 M HN 0.473 nan 8.290 nan 0.000 0.509 106 N N 1.085 119.805 118.700 0.034 0.000 2.443 106 N HA -0.086 4.652 4.740 -0.003 0.000 0.184 106 N C 1.633 177.204 175.510 0.102 0.000 1.037 106 N CA 1.104 54.310 53.050 0.260 0.000 0.896 106 N CB -0.058 38.555 38.487 0.211 0.000 0.959 106 N HN 0.360 nan 8.380 nan 0.000 0.442 107 A N 0.444 123.212 122.820 -0.086 0.000 2.019 107 A HA -0.118 4.200 4.320 -0.003 0.000 0.219 107 A C 0.731 178.119 177.584 -0.328 0.000 1.164 107 A CA 0.597 52.448 52.037 -0.311 0.000 0.644 107 A CB -0.259 18.328 19.000 -0.688 0.000 0.805 107 A HN 0.299 nan 8.150 nan 0.000 0.449 108 W N 0.407 121.705 121.300 -0.004 0.000 2.357 108 W HA 0.371 5.029 4.660 -0.005 0.000 0.317 108 W C 0.690 177.286 176.519 0.128 0.000 1.101 108 W CA -0.845 56.530 57.345 0.050 0.000 1.380 108 W CB 0.884 30.349 29.460 0.010 0.000 1.266 108 W HN 0.002 nan 8.180 nan 0.000 0.419 109 V N 3.809 123.862 119.914 0.231 0.000 2.332 109 V HA -0.349 3.769 4.120 -0.003 0.000 0.248 109 V C 2.305 178.493 176.094 0.156 0.000 1.055 109 V CA 2.711 65.108 62.300 0.162 0.000 1.038 109 V CB -0.987 30.895 31.823 0.098 0.000 0.651 109 V HN 0.686 nan 8.190 nan 0.000 0.450 110 A N -1.218 121.716 122.820 0.190 0.000 1.969 110 A HA -0.262 4.055 4.320 -0.003 0.000 0.218 110 A C 1.932 179.596 177.584 0.133 0.000 1.169 110 A CA 1.775 53.891 52.037 0.131 0.000 0.635 110 A CB -0.807 18.295 19.000 0.169 0.000 0.810 110 A HN 0.753 nan 8.150 nan 0.000 0.445 111 W N 0.653 121.989 121.300 0.061 0.000 2.379 111 W HA -0.152 4.507 4.660 -0.002 0.000 0.307 111 W C 2.380 178.901 176.519 0.003 0.000 1.200 111 W CA 1.915 59.257 57.345 -0.006 0.000 1.297 111 W CB -0.222 29.199 29.460 -0.066 0.000 1.140 111 W HN 0.291 nan 8.180 nan 0.000 0.507 112 R N 0.267 120.818 120.500 0.086 0.000 2.081 112 R HA -0.190 4.148 4.340 -0.003 0.000 0.235 112 R C 1.818 177.971 176.300 -0.245 0.000 1.131 112 R CA 2.023 58.035 56.100 -0.147 0.000 0.960 112 R CB -0.591 29.773 30.300 0.107 0.000 0.856 112 R HN 0.149 nan 8.270 nan 0.000 0.436 113 N N -0.059 118.555 118.700 -0.143 0.000 2.376 113 N HA -0.038 4.700 4.740 -0.003 0.000 0.177 113 N C 0.995 176.375 175.510 -0.216 0.000 1.024 113 N CA 0.968 53.926 53.050 -0.153 0.000 0.893 113 N CB 0.225 38.653 38.487 -0.100 0.000 0.980 113 N HN 0.305 nan 8.380 nan 0.000 0.439 114 R N -1.652 118.692 120.500 -0.260 0.000 2.517 114 R HA 0.326 4.664 4.340 -0.003 0.000 0.265 114 R C 0.940 177.121 176.300 -0.199 0.000 0.921 114 R CA 0.021 55.937 56.100 -0.306 0.000 1.054 114 R CB 0.539 30.489 30.300 -0.583 0.000 1.340 114 R HN 0.128 nan 8.270 nan 0.000 0.551 115 c N 0.416 118.824 118.600 -0.319 0.000 2.426 115 c HA 0.188 4.756 4.570 -0.003 0.000 0.436 115 c C 0.974 174.750 174.090 -0.523 0.000 1.380 115 c CA -0.470 55.665 56.329 -0.322 0.000 2.446 115 c CB 0.085 42.389 42.510 -0.344 0.000 2.794 115 c HN 0.261 nan 8.230 nan 0.000 0.559 116 K N 1.335 121.079 120.400 -1.095 0.000 2.504 116 K HA 0.259 4.577 4.320 -0.003 0.000 0.278 116 K C 1.155 177.524 176.600 -0.384 0.000 1.025 116 K CA 1.323 57.011 56.287 -0.998 0.000 1.093 116 K CB -0.232 31.474 32.500 -1.323 0.000 0.873 116 K HN 0.707 nan 8.250 nan 0.000 0.483 117 G N 2.477 111.170 108.800 -0.180 0.000 2.179 117 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.260 117 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.260 117 G C 0.205 175.078 174.900 -0.044 0.000 0.977 117 G CA 0.749 45.800 45.100 -0.081 0.000 0.641 117 G HN 0.870 nan 8.290 nan 0.000 0.533 118 T N -2.274 112.258 114.554 -0.036 0.000 2.897 118 T HA 0.538 4.886 4.350 -0.003 0.000 0.278 118 T C 0.007 174.753 174.700 0.077 0.000 0.981 118 T CA 0.266 62.381 62.100 0.026 0.000 0.973 118 T CB 1.931 70.836 68.868 0.061 0.000 1.092 118 T HN 0.100 nan 8.240 nan 0.000 0.543 119 D N 1.255 121.709 120.400 0.090 0.000 2.545 119 D HA 0.099 4.737 4.640 -0.003 0.000 0.227 119 D C 1.576 177.977 176.300 0.169 0.000 1.150 119 D CA -0.389 53.668 54.000 0.095 0.000 1.046 119 D CB -0.433 40.398 40.800 0.052 0.000 1.098 119 D HN 0.517 nan 8.370 nan 0.000 0.502 120 V N 1.138 121.190 119.914 0.229 0.000 2.913 120 V HA -0.142 3.976 4.120 -0.003 0.000 0.260 120 V C 1.969 178.273 176.094 0.349 0.000 1.098 120 V CA 0.951 63.485 62.300 0.390 0.000 1.121 120 V CB -0.374 31.635 31.823 0.310 0.000 0.714 120 V HN 0.391 nan 8.190 nan 0.000 0.487 121 Q N 1.230 121.149 119.800 0.198 0.000 2.291 121 Q HA -0.146 4.192 4.340 -0.003 0.000 0.206 121 Q C 2.201 178.263 176.000 0.104 0.000 0.976 121 Q CA 1.928 57.819 55.803 0.147 0.000 0.875 121 Q CB -0.353 28.441 28.738 0.093 0.000 0.927 121 Q HN 0.763 nan 8.270 nan 0.000 0.450 122 A N -0.366 122.481 122.820 0.044 0.000 1.978 122 A HA -0.187 4.131 4.320 -0.003 0.000 0.220 122 A C 1.604 179.070 177.584 -0.195 0.000 1.170 122 A CA 1.265 53.232 52.037 -0.116 0.000 0.636 122 A CB -1.191 17.671 19.000 -0.230 0.000 0.810 122 A HN 0.554 nan 8.150 nan 0.000 0.448 123 W N 0.068 121.408 121.300 0.066 0.000 2.525 123 W HA 0.043 4.702 4.660 -0.002 0.000 0.259 123 W C 1.641 178.198 176.519 0.062 0.000 1.253 123 W CA 1.021 58.411 57.345 0.075 0.000 1.262 123 W CB -0.177 29.338 29.460 0.091 0.000 1.122 123 W HN 0.531 nan 8.180 nan 0.000 0.607 124 I N -2.184 118.501 120.570 0.190 0.000 4.081 124 I HA 0.326 4.494 4.170 -0.003 0.000 0.333 124 I C 1.140 177.294 176.117 0.062 0.000 1.413 124 I CA -0.599 60.776 61.300 0.125 0.000 1.110 124 I CB -0.271 37.804 38.000 0.125 0.000 1.082 124 I HN -0.346 nan 8.210 nan 0.000 0.402 125 R N 2.711 123.228 120.500 0.029 0.000 2.522 125 R HA 0.189 4.527 4.340 -0.003 0.000 0.284 125 R C 1.047 177.349 176.300 0.003 0.000 1.032 125 R CA 1.507 57.609 56.100 0.004 0.000 1.049 125 R CB 0.388 30.671 30.300 -0.029 0.000 0.956 125 R HN 0.645 nan 8.270 nan 0.000 0.422 126 G N 2.954 111.758 108.800 0.006 0.000 2.241 126 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.244 126 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.244 126 G C 0.182 175.089 174.900 0.011 0.000 0.998 126 G CA 0.219 45.322 45.100 0.005 0.000 0.621 126 G HN 0.702 nan 8.290 nan 0.000 0.519 127 c N 0.814 119.425 118.600 0.019 0.000 2.539 127 c HA 0.665 5.233 4.570 -0.003 0.000 0.392 127 c C 1.129 175.228 174.090 0.015 0.000 1.269 127 c CA -0.527 55.813 56.329 0.019 0.000 2.250 127 c CB 0.950 43.475 42.510 0.026 0.000 2.584 127 c HN 0.521 nan 8.230 nan 0.000 0.589 128 R N 2.099 122.605 120.500 0.011 0.000 2.280 128 R HA 0.620 4.958 4.340 -0.003 0.000 0.326 128 R C -1.052 175.251 176.300 0.006 0.000 1.080 128 R CA -0.103 56.001 56.100 0.008 0.000 1.002 128 R CB -0.109 30.194 30.300 0.004 0.000 1.136 128 R HN 0.703 nan 8.270 nan 0.000 0.509 129 L N 0.000 121.228 121.223 0.009 0.000 2.949 129 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 129 L CA 0.000 54.844 54.840 0.006 0.000 0.813 129 L CB 0.000 42.067 42.059 0.013 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502