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 2i26_1_L 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 0.000 176.589 176.600 -0.019 0.000 0.988 1 K CA 0.000 56.246 56.287 -0.068 0.000 0.838 1 K CB 0.000 32.393 32.500 -0.178 0.000 1.064 2 V N 5.402 125.302 119.914 -0.022 0.000 2.320 2 V HA 0.324 4.444 4.120 0.000 0.000 0.265 2 V C -0.077 176.025 176.094 0.015 0.000 1.048 2 V CA -0.496 61.842 62.300 0.064 0.000 0.865 2 V CB -0.195 31.675 31.823 0.078 0.000 1.043 2 V HN 0.546 nan 8.190 nan 0.000 0.474 3 F N 3.081 123.039 119.950 0.013 0.000 2.607 3 F HA 0.355 4.882 4.527 0.000 0.000 0.374 3 F C 1.486 177.189 175.800 -0.162 0.000 1.104 3 F CA 0.886 58.825 58.000 -0.102 0.000 1.296 3 F CB 0.547 39.428 39.000 -0.198 0.000 1.085 3 F HN 0.550 nan 8.300 nan 0.000 0.584 4 G N 3.088 111.884 108.800 -0.008 0.000 2.569 4 G HA2 0.122 4.082 3.960 0.000 0.000 0.249 4 G HA3 0.122 4.082 3.960 0.000 0.000 0.249 4 G C 0.880 175.597 174.900 -0.306 0.000 1.216 4 G CA -0.604 44.446 45.100 -0.083 0.000 0.845 4 G HN 0.818 nan 8.290 nan 0.000 0.568 5 R N 0.072 120.376 120.500 -0.326 0.000 2.073 5 R HA -0.108 4.232 4.340 0.000 0.000 0.234 5 R C 2.119 178.302 176.300 -0.194 0.000 1.134 5 R CA 2.009 57.848 56.100 -0.436 0.000 0.952 5 R CB -0.500 29.853 30.300 0.089 0.000 0.850 5 R HN 0.524 nan 8.270 nan 0.000 0.433 6 c N 0.454 119.015 118.600 -0.065 0.000 2.485 6 c HA 0.063 4.633 4.570 0.000 0.000 0.277 6 c C 2.429 176.510 174.090 -0.015 0.000 1.376 6 c CA 0.184 56.504 56.329 -0.015 0.000 1.759 6 c CB -0.435 42.083 42.510 0.013 0.000 1.970 6 c HN 0.635 nan 8.230 nan 0.000 0.509 7 E N 0.929 121.125 120.200 -0.007 0.000 2.058 7 E HA -0.256 4.094 4.350 0.000 0.000 0.194 7 E C 2.017 178.665 176.600 0.080 0.000 0.997 7 E CA 1.232 57.674 56.400 0.069 0.000 0.801 7 E CB -0.167 29.598 29.700 0.108 0.000 0.746 7 E HN 0.498 nan 8.360 nan 0.000 0.450 8 L N 0.670 121.848 121.223 -0.076 0.000 2.156 8 L HA 0.006 4.346 4.340 0.000 0.000 0.208 8 L C 2.188 178.915 176.870 -0.239 0.000 1.095 8 L CA 1.928 56.532 54.840 -0.393 0.000 0.770 8 L CB -0.613 41.048 42.059 -0.663 0.000 0.914 8 L HN 0.163 nan 8.230 nan 0.000 0.439 9 A N -0.507 122.239 122.820 -0.123 0.000 1.930 9 A HA -0.048 4.272 4.320 0.000 0.000 0.217 9 A C 2.424 179.996 177.584 -0.020 0.000 1.175 9 A CA 1.606 53.622 52.037 -0.036 0.000 0.627 9 A CB -0.986 18.029 19.000 0.026 0.000 0.815 9 A HN 0.528 nan 8.150 nan 0.000 0.443 10 A N -0.355 122.459 122.820 -0.008 0.000 1.929 10 A HA 0.284 4.604 4.320 0.000 0.000 0.216 10 A C 2.448 180.044 177.584 0.020 0.000 1.176 10 A CA 1.727 53.772 52.037 0.013 0.000 0.628 10 A CB -0.820 18.196 19.000 0.026 0.000 0.816 10 A HN 0.933 nan 8.150 nan 0.000 0.444 11 A N -0.432 122.397 122.820 0.016 0.000 1.897 11 A HA -0.048 4.272 4.320 0.000 0.000 0.215 11 A C 2.230 179.847 177.584 0.055 0.000 1.181 11 A CA 1.630 53.705 52.037 0.064 0.000 0.620 11 A CB -0.526 18.507 19.000 0.056 0.000 0.821 11 A HN 0.498 nan 8.150 nan 0.000 0.443 12 M N -0.785 118.760 119.600 -0.092 0.000 2.159 12 M HA -0.173 4.307 4.480 0.000 0.000 0.263 12 M C 2.236 178.491 176.300 -0.076 0.000 1.063 12 M CA 2.014 57.236 55.300 -0.131 0.000 1.110 12 M CB -0.311 32.181 32.600 -0.180 0.000 1.374 12 M HN 0.448 nan 8.290 nan 0.000 0.411 13 K N 0.388 120.768 120.400 -0.032 0.000 2.103 13 K HA -0.157 4.163 4.320 0.000 0.000 0.207 13 K C 1.972 178.557 176.600 -0.026 0.000 1.048 13 K CA 1.412 57.688 56.287 -0.019 0.000 0.930 13 K CB 0.063 32.566 32.500 0.005 0.000 0.716 13 K HN 0.253 nan 8.250 nan 0.000 0.444 14 R N -1.063 119.433 120.500 -0.007 0.000 2.153 14 R HA -0.048 4.292 4.340 0.000 0.000 0.218 14 R C 1.352 177.551 176.300 -0.168 0.000 1.072 14 R CA 1.051 57.110 56.100 -0.068 0.000 0.990 14 R CB -0.074 30.185 30.300 -0.068 0.000 0.889 14 R HN 0.335 nan 8.270 nan 0.000 0.452 15 H N -1.011 117.984 119.070 -0.125 0.000 2.543 15 H HA 0.166 4.722 4.556 0.000 0.000 0.269 15 H C 0.919 176.124 175.328 -0.204 0.000 1.005 15 H CA 0.728 56.679 56.048 -0.162 0.000 1.146 15 H CB 0.571 30.215 29.762 -0.196 0.000 1.353 15 H HN 0.426 nan 8.280 nan 0.000 0.595 16 G N 0.288 109.027 108.800 -0.100 0.000 2.137 16 G HA2 -0.263 3.697 3.960 0.000 0.000 0.237 16 G HA3 -0.263 3.697 3.960 0.000 0.000 0.237 16 G C 0.896 175.706 174.900 -0.150 0.000 1.002 16 G CA 0.370 45.416 45.100 -0.090 0.000 0.702 16 G HN 0.445 nan 8.290 nan 0.000 0.515 17 L N -0.136 120.909 121.223 -0.296 0.000 2.375 17 L HA 0.158 4.498 4.340 0.000 0.000 0.215 17 L C 1.276 178.023 176.870 -0.204 0.000 1.108 17 L CA 0.315 54.797 54.840 -0.596 0.000 0.830 17 L CB -0.003 41.388 42.059 -1.113 0.000 0.959 17 L HN 0.257 nan 8.230 nan 0.000 0.457 18 D N 1.282 121.665 120.400 -0.028 0.000 2.363 18 D HA -0.063 4.577 4.640 0.000 0.000 0.263 18 D C 0.539 176.942 176.300 0.170 0.000 1.258 18 D CA 0.484 54.557 54.000 0.121 0.000 0.907 18 D CB 0.171 41.021 40.800 0.082 0.000 1.107 18 D HN 0.074 nan 8.370 nan 0.000 0.495 19 N N 2.281 121.138 118.700 0.262 0.000 2.909 19 N HA -0.305 4.435 4.740 0.000 0.000 0.242 19 N C -0.480 175.161 175.510 0.219 0.000 0.975 19 N CA 0.385 53.560 53.050 0.210 0.000 0.921 19 N CB -1.979 36.572 38.487 0.107 0.000 1.112 19 N HN 0.573 nan 8.380 nan 0.000 0.581 20 Y N 2.048 122.458 120.300 0.184 0.000 2.745 20 Y HA 0.074 4.624 4.550 0.000 0.000 0.335 20 Y C 1.426 177.511 175.900 0.308 0.000 1.212 20 Y CA 1.025 59.222 58.100 0.163 0.000 1.535 20 Y CB 0.158 38.634 38.460 0.026 0.000 1.220 20 Y HN 0.177 nan 8.280 nan 0.000 0.531 21 R N 4.006 124.360 120.500 -0.242 0.000 3.770 21 R HA -0.216 4.124 4.340 0.000 0.000 0.305 21 R C 0.919 177.193 176.300 -0.043 0.000 1.184 21 R CA 1.186 57.242 56.100 -0.074 0.000 0.823 21 R CB -1.575 28.841 30.300 0.192 0.000 1.285 21 R HN 1.443 nan 8.270 nan 0.000 0.499 22 G N -2.662 106.104 108.800 -0.056 0.000 2.179 22 G HA2 -0.374 3.586 3.960 0.000 0.000 0.260 22 G HA3 -0.374 3.586 3.960 0.000 0.000 0.260 22 G C -0.287 174.479 174.900 -0.224 0.000 0.977 22 G CA 0.402 45.407 45.100 -0.157 0.000 0.641 22 G HN 0.353 nan 8.290 nan 0.000 0.533 23 Y N 2.509 122.905 120.300 0.160 0.000 2.454 23 Y HA 0.531 5.081 4.550 0.000 0.000 0.345 23 Y C 1.183 177.250 175.900 0.278 0.000 0.970 23 Y CA -0.399 57.787 58.100 0.143 0.000 1.204 23 Y CB 0.993 39.434 38.460 -0.033 0.000 1.122 23 Y HN 0.376 nan 8.280 nan 0.000 0.514 24 S N 2.352 118.233 115.700 0.302 0.000 2.579 24 S HA 0.001 4.471 4.470 0.000 0.000 0.275 24 S C 1.287 176.117 174.600 0.384 0.000 1.345 24 S CA -0.753 57.621 58.200 0.290 0.000 1.031 24 S CB 0.799 64.114 63.200 0.191 0.000 0.892 24 S HN 0.770 nan 8.310 nan 0.000 0.529 25 L N 3.285 124.722 121.223 0.357 0.000 2.085 25 L HA -0.079 4.261 4.340 0.000 0.000 0.218 25 L C 2.473 179.546 176.870 0.338 0.000 1.080 25 L CA 2.613 57.674 54.840 0.367 0.000 0.776 25 L CB -1.443 40.737 42.059 0.202 0.000 0.891 25 L HN 1.036 nan 8.230 nan 0.000 0.437 26 G N -1.127 107.840 108.800 0.278 0.000 2.440 26 G HA2 -0.338 3.622 3.960 0.000 0.000 0.218 26 G HA3 -0.338 3.622 3.960 0.000 0.000 0.218 26 G C 1.454 176.467 174.900 0.188 0.000 1.154 26 G CA 0.916 46.188 45.100 0.287 0.000 0.767 26 G HN 0.522 nan 8.290 nan 0.000 0.552 27 N N 0.273 119.067 118.700 0.157 0.000 2.137 27 N HA -0.142 4.598 4.740 0.000 0.000 0.190 27 N C 1.956 177.349 175.510 -0.196 0.000 1.017 27 N CA 1.437 54.512 53.050 0.041 0.000 0.859 27 N CB -0.292 38.118 38.487 -0.127 0.000 1.002 27 N HN 0.628 nan 8.380 nan 0.000 0.428 28 W N 0.913 122.165 121.300 -0.080 0.000 2.441 28 W HA 0.048 4.708 4.660 -0.000 0.000 0.302 28 W C 2.406 178.799 176.519 -0.210 0.000 1.191 28 W CA -0.131 57.080 57.345 -0.224 0.000 1.327 28 W CB -0.788 28.550 29.460 -0.204 0.000 1.128 28 W HN -0.227 nan 8.180 nan 0.000 0.522 29 V N -0.137 119.837 119.914 0.100 0.000 2.343 29 V HA -0.352 3.768 4.120 0.000 0.000 0.247 29 V C 2.176 178.143 176.094 -0.212 0.000 1.051 29 V CA 1.823 64.140 62.300 0.028 0.000 1.036 29 V CB -1.111 30.790 31.823 0.129 0.000 0.654 29 V HN 0.450 nan 8.190 nan 0.000 0.451 30 c N 0.119 118.428 118.600 -0.486 0.000 2.446 30 c HA -0.060 4.510 4.570 0.000 0.000 0.277 30 c C 3.073 176.941 174.090 -0.371 0.000 1.275 30 c CA 0.777 56.561 56.329 -0.908 0.000 1.727 30 c CB -1.199 40.916 42.510 -0.659 0.000 2.010 30 c HN 0.588 nan 8.230 nan 0.000 0.486 31 A N 0.564 123.281 122.820 -0.172 0.000 1.865 31 A HA 0.048 4.368 4.320 0.000 0.000 0.217 31 A C 2.493 179.967 177.584 -0.183 0.000 1.191 31 A CA 2.378 54.340 52.037 -0.124 0.000 0.623 31 A CB -1.315 17.473 19.000 -0.354 0.000 0.826 31 A HN 0.879 nan 8.150 nan 0.000 0.444 32 A N -0.381 122.322 122.820 -0.195 0.000 1.972 32 A HA -0.143 4.177 4.320 0.000 0.000 0.219 32 A C 2.022 179.407 177.584 -0.332 0.000 1.169 32 A CA 2.382 54.334 52.037 -0.141 0.000 0.635 32 A CB -0.407 18.592 19.000 -0.001 0.000 0.810 32 A HN 0.506 nan 8.150 nan 0.000 0.446 33 K N -0.364 119.660 120.400 -0.627 0.000 1.991 33 K HA -0.118 4.202 4.320 0.000 0.000 0.212 33 K C 1.170 177.273 176.600 -0.828 0.000 1.049 33 K CA 2.068 57.635 56.287 -1.200 0.000 0.932 33 K CB -0.620 30.971 32.500 -1.514 0.000 0.717 33 K HN 0.385 nan 8.250 nan 0.000 0.441 34 F N 0.745 120.494 119.950 -0.334 0.000 2.789 34 F HA 0.160 4.687 4.527 -0.000 0.000 0.300 34 F C 1.986 177.722 175.800 -0.108 0.000 1.132 34 F CA 0.223 58.113 58.000 -0.185 0.000 1.404 34 F CB 0.237 39.157 39.000 -0.133 0.000 1.114 34 F HN 0.071 nan 8.300 nan 0.000 0.584 35 E N -0.304 119.909 120.200 0.023 0.000 2.042 35 E HA 0.003 4.353 4.350 0.000 0.000 0.189 35 E C 1.942 178.541 176.600 -0.001 0.000 0.974 35 E CA 1.160 57.586 56.400 0.044 0.000 0.806 35 E CB -0.244 29.489 29.700 0.054 0.000 0.769 35 E HN 0.194 nan 8.360 nan 0.000 0.451 36 S N 0.310 115.972 115.700 -0.062 0.000 2.524 36 S HA 0.019 4.489 4.470 0.000 0.000 0.222 36 S C 0.521 175.072 174.600 -0.081 0.000 1.040 36 S CA 0.058 58.237 58.200 -0.035 0.000 0.915 36 S CB 0.372 63.580 63.200 0.013 0.000 0.831 36 S HN 0.153 nan 8.310 nan 0.000 0.492 37 N N 0.521 119.083 118.700 -0.229 0.000 2.747 37 N HA -0.225 4.515 4.740 0.000 0.000 0.249 37 N C -0.537 174.866 175.510 -0.177 0.000 1.107 37 N CA 0.628 53.484 53.050 -0.322 0.000 0.707 37 N CB -1.977 36.417 38.487 -0.155 0.000 1.054 37 N HN 0.267 nan 8.380 nan 0.000 0.555 38 F N -3.578 116.347 119.950 -0.041 0.000 2.884 38 F HA -0.251 4.276 4.527 -0.000 0.000 0.294 38 F C 0.786 176.648 175.800 0.102 0.000 0.723 38 F CA 0.649 58.666 58.000 0.027 0.000 1.294 38 F CB -2.081 36.959 39.000 0.066 0.000 1.551 38 F HN 0.374 nan 8.300 nan 0.000 0.363 39 N N 1.130 119.952 118.700 0.204 0.000 2.437 39 N HA 0.228 4.968 4.740 0.000 0.000 0.243 39 N C 1.241 176.839 175.510 0.147 0.000 1.041 39 N CA 0.757 53.900 53.050 0.155 0.000 0.940 39 N CB 0.992 39.531 38.487 0.088 0.000 1.133 39 N HN 0.264 nan 8.380 nan 0.000 0.506 40 T N 0.722 115.382 114.554 0.176 0.000 2.977 40 T HA -0.139 4.211 4.350 0.000 0.000 0.271 40 T C 1.090 175.858 174.700 0.112 0.000 1.105 40 T CA 1.229 63.422 62.100 0.154 0.000 1.116 40 T CB -0.008 68.962 68.868 0.170 0.000 0.878 40 T HN 0.541 nan 8.240 nan 0.000 0.509 41 Q N 0.476 120.331 119.800 0.092 0.000 2.384 41 Q HA 0.483 4.823 4.340 0.000 0.000 0.207 41 Q C 1.068 177.113 176.000 0.075 0.000 0.904 41 Q CA -0.065 55.786 55.803 0.080 0.000 0.933 41 Q CB 0.199 28.972 28.738 0.058 0.000 1.077 41 Q HN 0.685 nan 8.270 nan 0.000 0.522 42 A N 1.857 124.718 122.820 0.067 0.000 2.584 42 A HA 0.152 4.472 4.320 0.000 0.000 0.239 42 A C 0.379 177.976 177.584 0.023 0.000 1.043 42 A CA 0.801 52.863 52.037 0.041 0.000 0.756 42 A CB -0.111 18.912 19.000 0.039 0.000 0.963 42 A HN 0.250 nan 8.150 nan 0.000 0.511 43 T N 0.719 115.252 114.554 -0.034 0.000 2.933 43 T HA 0.642 4.992 4.350 0.000 0.000 0.305 43 T C -0.980 173.633 174.700 -0.146 0.000 1.092 43 T CA -1.040 60.967 62.100 -0.155 0.000 1.008 43 T CB 1.421 70.176 68.868 -0.187 0.000 1.102 43 T HN 0.603 nan 8.240 nan 0.000 0.469 44 N N 2.156 120.739 118.700 -0.194 0.000 2.371 44 N HA 0.298 5.038 4.740 0.000 0.000 0.291 44 N C -0.780 174.644 175.510 -0.144 0.000 1.053 44 N CA -0.796 52.180 53.050 -0.124 0.000 0.870 44 N CB 2.600 41.051 38.487 -0.060 0.000 1.503 44 N HN 0.534 nan 8.380 nan 0.000 0.485 45 R N 1.813 122.249 120.500 -0.105 0.000 2.347 45 R HA 0.251 4.591 4.340 0.000 0.000 0.304 45 R C -0.347 175.924 176.300 -0.049 0.000 1.072 45 R CA -0.089 55.963 56.100 -0.081 0.000 0.980 45 R CB 0.344 30.611 30.300 -0.055 0.000 0.986 45 R HN 0.526 nan 8.270 nan 0.000 0.448 46 N N -0.333 118.342 118.700 -0.041 0.000 2.459 46 N HA 0.136 4.876 4.740 0.000 0.000 0.288 46 N C 0.836 176.333 175.510 -0.021 0.000 1.186 46 N CA -0.602 52.434 53.050 -0.022 0.000 0.917 46 N CB 1.418 39.897 38.487 -0.014 0.000 1.219 46 N HN 0.473 nan 8.380 nan 0.000 0.525 47 T N -3.149 111.397 114.554 -0.013 0.000 3.035 47 T HA -0.139 4.211 4.350 0.000 0.000 0.268 47 T C 0.848 175.537 174.700 -0.019 0.000 1.109 47 T CA 0.771 62.863 62.100 -0.013 0.000 1.119 47 T CB -0.344 68.520 68.868 -0.006 0.000 0.900 47 T HN 0.654 nan 8.240 nan 0.000 0.503 48 D N 1.240 121.625 120.400 -0.025 0.000 2.336 48 D HA 0.175 4.815 4.640 0.000 0.000 0.229 48 D C 1.600 177.872 176.300 -0.048 0.000 1.061 48 D CA 0.408 54.384 54.000 -0.040 0.000 0.875 48 D CB -0.924 39.843 40.800 -0.055 0.000 0.904 48 D HN 0.532 nan 8.370 nan 0.000 0.525 49 G N 0.400 109.178 108.800 -0.037 0.000 2.155 49 G HA2 -0.300 3.660 3.960 0.000 0.000 0.257 49 G HA3 -0.300 3.660 3.960 0.000 0.000 0.257 49 G C 0.379 175.257 174.900 -0.036 0.000 0.983 49 G CA 0.682 45.762 45.100 -0.034 0.000 0.676 49 G HN 0.835 nan 8.290 nan 0.000 0.528 50 S N -0.983 114.689 115.700 -0.047 0.000 2.693 50 S HA 0.839 5.309 4.470 0.000 0.000 0.276 50 S C -0.021 174.568 174.600 -0.019 0.000 1.192 50 S CA 0.465 58.643 58.200 -0.036 0.000 0.994 50 S CB 2.380 65.533 63.200 -0.078 0.000 1.012 50 S HN 0.654 nan 8.310 nan 0.000 0.550 51 T N 1.413 115.980 114.554 0.021 0.000 2.900 51 T HA 0.509 4.859 4.350 0.000 0.000 0.295 51 T C -1.762 172.859 174.700 -0.131 0.000 1.044 51 T CA -0.660 61.360 62.100 -0.133 0.000 0.995 51 T CB 1.494 70.200 68.868 -0.269 0.000 1.072 51 T HN 0.638 nan 8.240 nan 0.000 0.473 52 D N 1.310 121.574 120.400 -0.225 0.000 2.193 52 D HA 0.488 5.128 4.640 0.000 0.000 0.244 52 D C -1.060 175.114 176.300 -0.211 0.000 1.064 52 D CA 0.029 53.993 54.000 -0.059 0.000 0.845 52 D CB 0.838 41.653 40.800 0.026 0.000 1.148 52 D HN 0.392 nan 8.370 nan 0.000 0.464 53 Y N 0.728 121.090 120.300 0.102 0.000 2.409 53 Y HA 0.536 5.086 4.550 -0.000 0.000 0.343 53 Y C 1.100 177.052 175.900 0.086 0.000 0.973 53 Y CA -0.392 57.759 58.100 0.085 0.000 1.064 53 Y CB 2.166 40.674 38.460 0.081 0.000 1.207 53 Y HN 0.626 nan 8.280 nan 0.000 0.452 54 G N 1.879 110.812 108.800 0.222 0.000 2.741 54 G HA2 -0.320 3.641 3.960 0.000 0.000 0.222 54 G HA3 -0.320 3.641 3.960 0.000 0.000 0.222 54 G C 0.423 175.393 174.900 0.116 0.000 1.364 54 G CA 0.003 45.198 45.100 0.158 0.000 0.866 54 G HN 0.809 nan 8.290 nan 0.000 0.555 55 I N -0.280 120.342 120.570 0.088 0.000 2.567 55 I HA 0.100 4.270 4.170 0.000 0.000 0.257 55 I C 2.003 178.130 176.117 0.017 0.000 1.184 55 I CA 1.651 62.985 61.300 0.056 0.000 1.451 55 I CB -0.106 37.908 38.000 0.022 0.000 1.089 55 I HN 0.393 nan 8.210 nan 0.000 0.441 56 L N 0.167 121.414 121.223 0.040 0.000 2.857 56 L HA 0.246 4.586 4.340 0.000 0.000 0.249 56 L C -0.003 177.000 176.870 0.223 0.000 1.172 56 L CA -0.198 54.663 54.840 0.035 0.000 0.980 56 L CB 0.087 42.134 42.059 -0.019 0.000 1.299 56 L HN 0.087 nan 8.230 nan 0.000 0.535 57 Q N 1.333 121.245 119.800 0.188 0.000 2.448 57 Q HA -0.170 4.170 4.340 0.000 0.000 0.356 57 Q C -0.345 175.819 176.000 0.274 0.000 1.430 57 Q CA 0.999 56.924 55.803 0.205 0.000 1.011 57 Q CB -1.463 27.378 28.738 0.170 0.000 1.203 57 Q HN 0.466 nan 8.270 nan 0.000 0.351 58 I N 1.193 121.939 120.570 0.292 0.000 2.474 58 I HA 0.109 4.279 4.170 0.000 0.000 0.287 58 I C 1.257 177.608 176.117 0.391 0.000 1.048 58 I CA -0.117 61.365 61.300 0.304 0.000 1.383 58 I CB 0.746 38.887 38.000 0.235 0.000 1.412 58 I HN 0.210 nan 8.210 nan 0.000 0.531 59 N N 3.729 122.715 118.700 0.476 0.000 2.472 59 N HA 0.024 4.764 4.740 0.000 0.000 0.277 59 N C 0.912 176.615 175.510 0.322 0.000 1.081 59 N CA -0.113 53.171 53.050 0.389 0.000 0.973 59 N CB 1.268 39.971 38.487 0.359 0.000 1.105 59 N HN 0.719 nan 8.380 nan 0.000 0.470 60 S N 3.181 119.013 115.700 0.219 0.000 2.561 60 S HA -0.070 4.400 4.470 0.000 0.000 0.225 60 S C 1.670 176.214 174.600 -0.094 0.000 0.977 60 S CA 0.184 58.457 58.200 0.123 0.000 0.926 60 S CB 0.117 63.449 63.200 0.219 0.000 0.769 60 S HN 0.607 nan 8.310 nan 0.000 0.533 61 R N 0.694 121.032 120.500 -0.270 0.000 2.073 61 R HA 0.133 4.473 4.340 0.000 0.000 0.229 61 R C 1.335 177.153 176.300 -0.804 0.000 1.120 61 R CA 1.593 57.309 56.100 -0.642 0.000 0.967 61 R CB -0.629 29.101 30.300 -0.950 0.000 0.862 61 R HN 0.661 nan 8.270 nan 0.000 0.436 62 W N -2.589 118.464 121.300 -0.413 0.000 2.699 62 W HA 0.196 4.856 4.660 0.000 0.000 0.267 62 W C 1.532 177.533 176.519 -0.863 0.000 1.182 62 W CA -0.397 56.410 57.345 -0.896 0.000 1.453 62 W CB -0.215 28.298 29.460 -1.579 0.000 1.054 62 W HN 0.005 nan 8.180 nan 0.000 0.595 63 W N -0.450 120.967 121.300 0.195 0.000 2.850 63 W HA 0.194 4.854 4.660 0.000 0.000 0.260 63 W C 0.774 177.332 176.519 0.065 0.000 1.129 63 W CA 0.037 57.456 57.345 0.124 0.000 1.587 63 W CB -0.421 29.110 29.460 0.118 0.000 1.041 63 W HN -0.342 nan 8.180 nan 0.000 0.614 64 c N 0.347 119.093 118.600 0.243 0.000 2.707 64 c HA 0.632 5.202 4.570 0.000 0.000 0.313 64 c C -0.276 173.821 174.090 0.010 0.000 1.209 64 c CA -1.142 55.243 56.329 0.093 0.000 1.635 64 c CB 0.983 43.520 42.510 0.044 0.000 2.206 64 c HN 0.155 nan 8.230 nan 0.000 0.485 65 N N 1.105 119.789 118.700 -0.027 0.000 2.456 65 N HA 0.471 5.211 4.740 0.000 0.000 0.296 65 N C -0.382 175.081 175.510 -0.078 0.000 1.102 65 N CA -0.051 52.971 53.050 -0.047 0.000 0.924 65 N CB 1.608 40.073 38.487 -0.037 0.000 1.186 65 N HN 0.957 nan 8.380 nan 0.000 0.492 66 D N 0.260 120.626 120.400 -0.056 0.000 2.594 66 D HA 0.191 4.831 4.640 0.000 0.000 0.256 66 D C 0.915 177.208 176.300 -0.012 0.000 1.393 66 D CA 0.021 53.987 54.000 -0.057 0.000 0.797 66 D CB -0.528 40.246 40.800 -0.043 0.000 1.110 66 D HN 0.688 nan 8.370 nan 0.000 0.495 67 G N 2.183 110.973 108.800 -0.018 0.000 2.196 67 G HA2 -0.408 3.552 3.960 0.000 0.000 0.268 67 G HA3 -0.408 3.552 3.960 0.000 0.000 0.268 67 G C 0.895 175.793 174.900 -0.004 0.000 0.975 67 G CA 0.802 45.895 45.100 -0.011 0.000 0.648 67 G HN 0.685 nan 8.290 nan 0.000 0.538 68 R N -1.202 119.301 120.500 0.005 0.000 2.592 68 R HA 0.411 4.751 4.340 0.000 0.000 0.439 68 R C -0.316 175.981 176.300 -0.005 0.000 0.995 68 R CA 0.179 56.281 56.100 0.004 0.000 1.141 68 R CB -0.018 30.294 30.300 0.020 0.000 1.495 68 R HN 0.166 nan 8.270 nan 0.000 0.579 69 T N 2.979 117.521 114.554 -0.019 0.000 2.758 69 T HA 0.385 4.735 4.350 0.000 0.000 0.285 69 T C -2.554 172.098 174.700 -0.079 0.000 0.981 69 T CA -1.632 60.438 62.100 -0.050 0.000 0.965 69 T CB 1.836 70.668 68.868 -0.059 0.000 0.927 69 T HN -0.024 nan 8.240 nan 0.000 0.448 70 P HA 0.212 nan 4.420 nan 0.000 0.262 70 P C 1.085 178.303 177.300 -0.137 0.000 1.182 70 P CA 0.767 63.811 63.100 -0.093 0.000 0.761 70 P CB 0.240 31.890 31.700 -0.083 0.000 0.795 71 G N 2.174 110.902 108.800 -0.119 0.000 2.166 71 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 71 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 71 G C 0.551 175.337 174.900 -0.191 0.000 0.986 71 G CA 0.310 45.324 45.100 -0.143 0.000 0.683 71 G HN 0.762 nan 8.290 nan 0.000 0.527 72 S N -0.685 114.910 115.700 -0.175 0.000 2.575 72 S HA 0.257 4.727 4.470 0.000 0.000 0.295 72 S C 1.580 176.098 174.600 -0.136 0.000 1.267 72 S CA 0.888 58.976 58.200 -0.187 0.000 1.074 72 S CB 0.647 63.776 63.200 -0.120 0.000 0.829 72 S HN 0.718 nan 8.310 nan 0.000 0.497 73 R N 4.233 124.647 120.500 -0.143 0.000 2.265 73 R HA 0.157 4.497 4.340 0.000 0.000 0.194 73 R C 0.644 176.923 176.300 -0.036 0.000 0.931 73 R CA 0.749 56.813 56.100 -0.060 0.000 1.032 73 R CB -0.369 29.939 30.300 0.014 0.000 0.980 73 R HN 0.802 nan 8.270 nan 0.000 0.497 74 N N 0.697 119.372 118.700 -0.041 0.000 2.686 74 N HA -0.204 4.536 4.740 0.000 0.000 0.261 74 N C 0.010 175.555 175.510 0.058 0.000 1.001 74 N CA 0.632 53.690 53.050 0.013 0.000 0.764 74 N CB -1.089 37.401 38.487 0.005 0.000 0.898 74 N HN 0.480 nan 8.380 nan 0.000 0.544 75 L N -1.155 120.114 121.223 0.077 0.000 2.141 75 L HA -0.157 4.183 4.340 0.000 0.000 0.209 75 L C 1.976 178.988 176.870 0.237 0.000 1.094 75 L CA 1.279 56.203 54.840 0.141 0.000 0.763 75 L CB -0.192 41.928 42.059 0.102 0.000 0.908 75 L HN 0.501 nan 8.230 nan 0.000 0.437 76 c N -0.529 118.245 118.600 0.291 0.000 2.562 76 c HA 0.120 4.690 4.570 0.000 0.000 0.266 76 c C 1.210 175.372 174.090 0.120 0.000 1.382 76 c CA -0.355 56.098 56.329 0.207 0.000 1.742 76 c CB -1.544 41.092 42.510 0.210 0.000 1.812 76 c HN 0.710 nan 8.230 nan 0.000 0.559 77 N N 0.723 119.482 118.700 0.098 0.000 2.771 77 N HA -0.180 4.560 4.740 0.000 0.000 0.249 77 N C -0.831 174.704 175.510 0.041 0.000 1.069 77 N CA 1.050 54.134 53.050 0.058 0.000 0.688 77 N CB -1.374 37.143 38.487 0.051 0.000 0.928 77 N HN 0.745 nan 8.380 nan 0.000 0.551 78 I N -3.878 116.714 120.570 0.037 0.000 2.842 78 I HA 0.681 4.851 4.170 0.000 0.000 0.297 78 I C -2.768 173.344 176.117 -0.009 0.000 1.380 78 I CA -1.955 59.354 61.300 0.016 0.000 1.018 78 I CB 2.475 40.489 38.000 0.023 0.000 1.311 78 I HN -0.219 nan 8.210 nan 0.000 0.439 79 P HA 0.198 nan 4.420 nan 0.000 0.277 79 P C 0.311 177.539 177.300 -0.120 0.000 1.240 79 P CA -0.293 62.766 63.100 -0.069 0.000 0.798 79 P CB 1.480 33.146 31.700 -0.057 0.000 0.979 80 c N 0.958 119.417 118.600 -0.236 0.000 2.432 80 c HA -0.112 4.458 4.570 0.000 0.000 0.280 80 c C 2.984 176.843 174.090 -0.385 0.000 1.353 80 c CA 1.627 57.679 56.329 -0.462 0.000 1.766 80 c CB -1.843 40.045 42.510 -1.037 0.000 1.924 80 c HN 0.725 nan 8.230 nan 0.000 0.509 81 S N 2.214 117.773 115.700 -0.236 0.000 2.400 81 S HA -0.170 4.300 4.470 0.000 0.000 0.232 81 S C 1.986 176.553 174.600 -0.054 0.000 1.025 81 S CA 1.463 59.599 58.200 -0.107 0.000 0.993 81 S CB -0.584 62.582 63.200 -0.056 0.000 0.808 81 S HN 0.642 nan 8.310 nan 0.000 0.478 82 A N 2.050 124.837 122.820 -0.055 0.000 1.940 82 A HA 0.081 4.401 4.320 0.000 0.000 0.219 82 A C 2.279 179.860 177.584 -0.004 0.000 1.176 82 A CA 1.534 53.558 52.037 -0.021 0.000 0.631 82 A CB -0.839 18.151 19.000 -0.018 0.000 0.814 82 A HN 0.598 nan 8.150 nan 0.000 0.446 83 L N -0.733 120.485 121.223 -0.009 0.000 2.395 83 L HA 0.021 4.361 4.340 0.000 0.000 0.218 83 L C 1.423 178.338 176.870 0.075 0.000 1.130 83 L CA 0.242 55.104 54.840 0.037 0.000 0.826 83 L CB -0.333 41.766 42.059 0.066 0.000 0.941 83 L HN 0.323 nan 8.230 nan 0.000 0.451 84 L N -0.643 120.626 121.223 0.076 0.000 2.660 84 L HA 0.057 4.397 4.340 0.000 0.000 0.238 84 L C 1.195 178.107 176.870 0.070 0.000 1.161 84 L CA -0.165 54.735 54.840 0.100 0.000 0.937 84 L CB -0.317 41.812 42.059 0.118 0.000 1.122 84 L HN 0.121 nan 8.230 nan 0.000 0.435 85 S N -1.133 114.600 115.700 0.055 0.000 2.632 85 S HA 0.088 4.558 4.470 0.000 0.000 0.267 85 S C 1.369 176.005 174.600 0.059 0.000 1.276 85 S CA -0.215 58.011 58.200 0.044 0.000 0.998 85 S CB 1.773 64.992 63.200 0.031 0.000 0.953 85 S HN 0.175 nan 8.310 nan 0.000 0.547 86 S N 0.844 116.568 115.700 0.039 0.000 2.406 86 S HA -0.047 4.423 4.470 0.000 0.000 0.228 86 S C 0.475 175.119 174.600 0.073 0.000 1.020 86 S CA 0.782 58.999 58.200 0.028 0.000 0.965 86 S CB -0.359 62.830 63.200 -0.017 0.000 0.798 86 S HN 0.815 nan 8.310 nan 0.000 0.488 87 D N 1.512 121.946 120.400 0.057 0.000 2.295 87 D HA 0.075 4.715 4.640 0.000 0.000 0.248 87 D C 1.170 177.481 176.300 0.018 0.000 1.154 87 D CA -0.488 53.546 54.000 0.056 0.000 0.857 87 D CB 0.714 41.539 40.800 0.042 0.000 1.117 87 D HN 0.464 nan 8.370 nan 0.000 0.468 88 I N 1.126 121.667 120.570 -0.049 0.000 3.550 88 I HA -0.038 4.132 4.170 0.000 0.000 0.295 88 I C 1.010 176.968 176.117 -0.264 0.000 1.291 88 I CA -0.107 61.089 61.300 -0.174 0.000 1.298 88 I CB -0.254 37.568 38.000 -0.296 0.000 1.026 88 I HN 0.112 nan 8.210 nan 0.000 0.491 89 T N 1.826 116.270 114.554 -0.183 0.000 2.652 89 T HA -0.164 4.187 4.350 0.000 0.000 0.267 89 T C 2.217 176.875 174.700 -0.069 0.000 1.039 89 T CA 1.955 63.998 62.100 -0.096 0.000 1.153 89 T CB -0.347 68.558 68.868 0.063 0.000 0.863 89 T HN 0.623 nan 8.240 nan 0.000 0.428 90 A N 1.488 124.285 122.820 -0.039 0.000 1.892 90 A HA -0.149 4.171 4.320 0.000 0.000 0.218 90 A C 2.623 180.186 177.584 -0.036 0.000 1.188 90 A CA 2.214 54.237 52.037 -0.022 0.000 0.631 90 A CB -0.987 18.009 19.000 -0.005 0.000 0.822 90 A HN 0.456 nan 8.150 nan 0.000 0.447 91 S N -0.799 114.871 115.700 -0.051 0.000 2.402 91 S HA -0.075 4.395 4.470 0.000 0.000 0.229 91 S C 1.859 176.402 174.600 -0.095 0.000 1.021 91 S CA 1.184 59.360 58.200 -0.041 0.000 0.974 91 S CB -0.326 62.856 63.200 -0.029 0.000 0.800 91 S HN 0.339 nan 8.310 nan 0.000 0.484 92 V N 3.009 122.821 119.914 -0.171 0.000 2.244 92 V HA -0.152 3.969 4.120 0.000 0.000 0.244 92 V C 2.089 178.039 176.094 -0.240 0.000 1.042 92 V CA 1.564 63.707 62.300 -0.262 0.000 1.006 92 V CB -0.719 30.917 31.823 -0.312 0.000 0.641 92 V HN 0.419 nan 8.190 nan 0.000 0.446 93 N N -0.601 118.004 118.700 -0.160 0.000 2.205 93 N HA -0.193 4.547 4.740 0.000 0.000 0.186 93 N C 1.788 177.247 175.510 -0.085 0.000 1.015 93 N CA 1.745 54.721 53.050 -0.124 0.000 0.862 93 N CB -0.823 37.628 38.487 -0.060 0.000 0.986 93 N HN 0.585 nan 8.380 nan 0.000 0.429 94 c N 0.755 119.322 118.600 -0.055 0.000 2.475 94 c HA 0.238 4.808 4.570 0.000 0.000 0.279 94 c C 2.768 176.816 174.090 -0.071 0.000 1.322 94 c CA 0.713 57.022 56.329 -0.033 0.000 1.734 94 c CB -1.171 41.348 42.510 0.015 0.000 2.005 94 c HN 0.461 nan 8.230 nan 0.000 0.495 95 A N 0.875 123.691 122.820 -0.007 0.000 1.903 95 A HA -0.286 4.034 4.320 0.000 0.000 0.219 95 A C 2.170 179.820 177.584 0.110 0.000 1.191 95 A CA 2.316 54.455 52.037 0.170 0.000 0.638 95 A CB -0.731 18.291 19.000 0.036 0.000 0.823 95 A HN 0.766 nan 8.150 nan 0.000 0.451 96 K N -0.678 119.638 120.400 -0.139 0.000 2.103 96 K HA -0.179 4.141 4.320 0.000 0.000 0.207 96 K C 2.222 178.857 176.600 0.059 0.000 1.048 96 K CA 1.723 57.896 56.287 -0.190 0.000 0.930 96 K CB -0.121 32.080 32.500 -0.498 0.000 0.716 96 K HN 0.604 nan 8.250 nan 0.000 0.444 97 K N 1.208 121.609 120.400 0.002 0.000 2.076 97 K HA -0.043 4.277 4.320 0.000 0.000 0.204 97 K C 2.008 178.572 176.600 -0.060 0.000 1.051 97 K CA 0.747 57.051 56.287 0.028 0.000 0.949 97 K CB 0.034 32.565 32.500 0.052 0.000 0.726 97 K HN 0.002 nan 8.250 nan 0.000 0.443 98 I N 0.908 121.305 120.570 -0.289 0.000 2.091 98 I HA -0.299 3.871 4.170 0.000 0.000 0.239 98 I C 2.274 178.232 176.117 -0.266 0.000 1.061 98 I CA 1.231 62.160 61.300 -0.617 0.000 1.317 98 I CB -0.330 37.094 38.000 -0.960 0.000 1.031 98 I HN 0.055 nan 8.210 nan 0.000 0.401 99 V N 0.155 120.078 119.914 0.014 0.000 2.828 99 V HA -0.238 3.882 4.120 0.000 0.000 0.260 99 V C 1.948 178.131 176.094 0.147 0.000 1.101 99 V CA 2.133 64.527 62.300 0.157 0.000 1.123 99 V CB -0.218 31.880 31.823 0.459 0.000 0.704 99 V HN 0.384 nan 8.190 nan 0.000 0.493 100 S N -1.037 114.739 115.700 0.127 0.000 2.540 100 S HA 0.040 4.510 4.470 0.000 0.000 0.218 100 S C 1.207 175.849 174.600 0.069 0.000 0.977 100 S CA 0.360 58.632 58.200 0.120 0.000 0.918 100 S CB 0.074 63.365 63.200 0.151 0.000 0.806 100 S HN 0.693 nan 8.310 nan 0.000 0.496 101 D N 1.093 121.514 120.400 0.036 0.000 2.363 101 D HA 0.166 4.806 4.640 0.000 0.000 0.226 101 D C 1.440 177.751 176.300 0.018 0.000 1.020 101 D CA 0.952 54.981 54.000 0.047 0.000 0.892 101 D CB -0.151 40.704 40.800 0.092 0.000 0.900 101 D HN 0.448 nan 8.370 nan 0.000 0.531 102 G N 0.139 108.949 108.800 0.017 0.000 2.428 102 G HA2 -0.254 3.706 3.960 0.000 0.000 0.199 102 G HA3 -0.254 3.706 3.960 0.000 0.000 0.199 102 G C 0.941 175.848 174.900 0.011 0.000 1.005 102 G CA -0.008 45.098 45.100 0.010 0.000 0.671 102 G HN 0.260 nan 8.290 nan 0.000 0.485 103 N N 1.294 119.992 118.700 -0.004 0.000 2.234 103 N HA 0.446 5.186 4.740 0.000 0.000 0.227 103 N C 1.461 176.974 175.510 0.005 0.000 1.151 103 N CA 1.678 54.726 53.050 -0.002 0.000 0.865 103 N CB 0.297 38.763 38.487 -0.036 0.000 1.066 103 N HN 1.343 nan 8.380 nan 0.000 0.515 104 G N 1.325 110.146 108.800 0.035 0.000 2.582 104 G HA2 -0.362 3.598 3.960 0.000 0.000 0.300 104 G HA3 -0.362 3.598 3.960 0.000 0.000 0.300 104 G C 0.897 175.662 174.900 -0.225 0.000 1.300 104 G CA 0.456 45.589 45.100 0.054 0.000 0.959 104 G HN 0.339 nan 8.290 nan 0.000 0.548 105 M N 1.315 120.491 119.600 -0.706 0.000 2.686 105 M HA 0.014 4.494 4.480 0.000 0.000 0.246 105 M C 2.038 178.005 176.300 -0.554 0.000 1.096 105 M CA 0.460 55.109 55.300 -1.086 0.000 1.076 105 M CB -0.312 30.711 32.600 -2.628 0.000 1.504 105 M HN 0.473 nan 8.290 nan 0.000 0.524 106 N N 0.909 119.526 118.700 -0.139 0.000 2.443 106 N HA -0.098 4.642 4.740 0.000 0.000 0.184 106 N C 1.632 177.158 175.510 0.027 0.000 1.037 106 N CA 1.164 54.299 53.050 0.141 0.000 0.896 106 N CB -0.142 38.431 38.487 0.144 0.000 0.959 106 N HN 0.374 nan 8.380 nan 0.000 0.442 107 A N 0.441 123.159 122.820 -0.171 0.000 1.986 107 A HA -0.138 4.182 4.320 0.000 0.000 0.220 107 A C 0.700 178.083 177.584 -0.334 0.000 1.171 107 A CA 0.744 52.559 52.037 -0.371 0.000 0.640 107 A CB -0.347 18.176 19.000 -0.795 0.000 0.811 107 A HN 0.309 nan 8.150 nan 0.000 0.451 108 W N 0.209 121.478 121.300 -0.052 0.000 2.311 108 W HA 0.390 5.050 4.660 -0.000 0.000 0.317 108 W C 0.680 177.275 176.519 0.127 0.000 1.065 108 W CA -0.861 56.499 57.345 0.025 0.000 1.364 108 W CB 0.858 30.296 29.460 -0.037 0.000 1.233 108 W HN -0.006 nan 8.180 nan 0.000 0.409 109 V N 3.768 123.832 119.914 0.250 0.000 2.332 109 V HA -0.344 3.776 4.120 0.000 0.000 0.248 109 V C 2.309 178.498 176.094 0.159 0.000 1.055 109 V CA 2.673 65.077 62.300 0.174 0.000 1.038 109 V CB -0.949 30.940 31.823 0.110 0.000 0.651 109 V HN 0.693 nan 8.190 nan 0.000 0.450 110 A N -0.954 121.979 122.820 0.188 0.000 1.902 110 A HA -0.292 4.028 4.320 0.000 0.000 0.217 110 A C 1.947 179.582 177.584 0.086 0.000 1.181 110 A CA 1.938 54.047 52.037 0.120 0.000 0.623 110 A CB -0.992 18.109 19.000 0.168 0.000 0.818 110 A HN 0.720 nan 8.150 nan 0.000 0.443 111 W N 0.569 121.867 121.300 -0.005 0.000 2.305 111 W HA -0.228 4.432 4.660 -0.000 0.000 0.308 111 W C 2.432 178.904 176.519 -0.077 0.000 1.226 111 W CA 2.314 59.614 57.345 -0.076 0.000 1.253 111 W CB -0.173 29.233 29.460 -0.090 0.000 1.146 111 W HN 0.265 nan 8.180 nan 0.000 0.507 112 R N -0.242 120.292 120.500 0.058 0.000 2.115 112 R HA -0.123 4.217 4.340 0.000 0.000 0.226 112 R C 1.807 177.951 176.300 -0.259 0.000 1.100 112 R CA 1.444 57.454 56.100 -0.150 0.000 0.980 112 R CB -0.425 29.936 30.300 0.102 0.000 0.875 112 R HN 0.174 nan 8.270 nan 0.000 0.445 113 N N -0.002 118.584 118.700 -0.190 0.000 2.376 113 N HA -0.053 4.687 4.740 0.000 0.000 0.177 113 N C 1.107 176.423 175.510 -0.323 0.000 1.024 113 N CA 0.885 53.807 53.050 -0.213 0.000 0.893 113 N CB 0.258 38.655 38.487 -0.150 0.000 0.980 113 N HN 0.164 nan 8.380 nan 0.000 0.439 114 R N -1.301 118.926 120.500 -0.454 0.000 2.453 114 R HA 0.331 4.671 4.340 0.000 0.000 0.233 114 R C 1.256 177.271 176.300 -0.475 0.000 0.895 114 R CA 0.144 55.877 56.100 -0.612 0.000 1.028 114 R CB -0.125 29.373 30.300 -1.337 0.000 1.255 114 R HN 0.185 nan 8.270 nan 0.000 0.571 115 c N 0.785 119.064 118.600 -0.534 0.000 2.553 115 c HA 0.262 4.832 4.570 0.000 0.000 0.447 115 c C 1.212 174.951 174.090 -0.585 0.000 1.351 115 c CA -0.571 55.479 56.329 -0.465 0.000 2.354 115 c CB 0.297 42.502 42.510 -0.508 0.000 2.905 115 c HN 0.276 nan 8.230 nan 0.000 0.554 116 K N 1.299 121.080 120.400 -1.032 0.000 2.489 116 K HA 0.336 4.656 4.320 0.000 0.000 0.278 116 K C 1.219 177.599 176.600 -0.368 0.000 1.000 116 K CA 1.278 57.051 56.287 -0.857 0.000 1.012 116 K CB -0.080 31.780 32.500 -1.067 0.000 0.903 116 K HN 0.605 nan 8.250 nan 0.000 0.485 117 G N 2.313 111.003 108.800 -0.184 0.000 2.189 117 G HA2 -0.327 3.633 3.960 0.000 0.000 0.267 117 G HA3 -0.327 3.633 3.960 0.000 0.000 0.267 117 G C 0.215 175.075 174.900 -0.066 0.000 0.975 117 G CA 0.939 45.982 45.100 -0.094 0.000 0.644 117 G HN 0.909 nan 8.290 nan 0.000 0.537 118 T N -2.201 112.311 114.554 -0.071 0.000 2.912 118 T HA 0.532 4.882 4.350 0.000 0.000 0.280 118 T C -0.094 174.630 174.700 0.040 0.000 0.989 118 T CA 0.207 62.297 62.100 -0.016 0.000 0.995 118 T CB 2.007 70.873 68.868 -0.004 0.000 1.077 118 T HN 0.134 nan 8.240 nan 0.000 0.531 119 D N 1.290 121.723 120.400 0.054 0.000 2.498 119 D HA 0.117 4.757 4.640 0.000 0.000 0.229 119 D C 1.505 177.888 176.300 0.138 0.000 1.188 119 D CA -0.539 53.504 54.000 0.073 0.000 1.028 119 D CB -0.255 40.568 40.800 0.038 0.000 1.087 119 D HN 0.496 nan 8.370 nan 0.000 0.510 120 V N 1.267 121.298 119.914 0.196 0.000 2.809 120 V HA -0.182 3.938 4.120 0.000 0.000 0.256 120 V C 1.939 178.246 176.094 0.354 0.000 1.080 120 V CA 0.880 63.390 62.300 0.349 0.000 1.102 120 V CB -0.782 31.212 31.823 0.285 0.000 0.705 120 V HN 0.230 nan 8.190 nan 0.000 0.475 121 Q N 1.954 121.882 119.800 0.214 0.000 2.133 121 Q HA -0.166 4.175 4.340 0.000 0.000 0.208 121 Q C 2.440 178.526 176.000 0.144 0.000 0.991 121 Q CA 2.594 58.497 55.803 0.167 0.000 0.867 121 Q CB -1.095 27.705 28.738 0.104 0.000 0.911 121 Q HN 0.754 nan 8.270 nan 0.000 0.417 122 A N -0.460 122.405 122.820 0.075 0.000 2.009 122 A HA -0.227 4.093 4.320 0.000 0.000 0.222 122 A C 1.574 179.092 177.584 -0.110 0.000 1.175 122 A CA 1.688 53.687 52.037 -0.064 0.000 0.651 122 A CB -1.108 17.784 19.000 -0.180 0.000 0.815 122 A HN 0.625 nan 8.150 nan 0.000 0.459 123 W N -0.285 121.070 121.300 0.090 0.000 2.678 123 W HA 0.145 4.805 4.660 -0.000 0.000 0.256 123 W C 1.779 178.351 176.519 0.088 0.000 1.280 123 W CA 0.747 58.157 57.345 0.107 0.000 1.345 123 W CB -0.133 29.413 29.460 0.142 0.000 1.118 123 W HN 0.536 nan 8.180 nan 0.000 0.629 124 I N -2.413 118.313 120.570 0.259 0.000 3.956 124 I HA 0.295 4.465 4.170 0.000 0.000 0.333 124 I C 1.029 177.203 176.117 0.095 0.000 1.302 124 I CA -0.323 61.076 61.300 0.165 0.000 1.122 124 I CB -0.215 37.874 38.000 0.150 0.000 1.013 124 I HN -0.364 nan 8.210 nan 0.000 0.405 125 R N 2.436 122.976 120.500 0.066 0.000 2.590 125 R HA 0.230 4.570 4.340 0.000 0.000 0.274 125 R C 1.151 177.462 176.300 0.018 0.000 1.061 125 R CA 0.838 56.956 56.100 0.029 0.000 1.081 125 R CB 0.434 30.734 30.300 -0.000 0.000 0.984 125 R HN 0.550 nan 8.270 nan 0.000 0.448 126 G N 1.399 110.208 108.800 0.015 0.000 2.168 126 G HA2 -0.315 3.645 3.960 0.000 0.000 0.257 126 G HA3 -0.315 3.645 3.960 0.000 0.000 0.257 126 G C 0.649 175.560 174.900 0.019 0.000 0.997 126 G CA 0.450 45.556 45.100 0.011 0.000 0.708 126 G HN 0.651 nan 8.290 nan 0.000 0.520 127 c N 0.646 119.264 118.600 0.029 0.000 2.791 127 c HA 0.320 4.890 4.570 0.000 0.000 0.270 127 c C 1.482 175.587 174.090 0.025 0.000 1.257 127 c CA -0.257 56.090 56.329 0.030 0.000 1.699 127 c CB -0.572 41.963 42.510 0.043 0.000 1.904 127 c HN 0.655 nan 8.230 nan 0.000 0.603 128 R N 0.600 121.114 120.500 0.023 0.000 3.225 128 R HA -0.176 4.165 4.340 0.000 0.000 0.245 128 R C -0.410 175.902 176.300 0.021 0.000 0.928 128 R CA 0.566 56.678 56.100 0.019 0.000 0.632 128 R CB -2.540 27.769 30.300 0.014 0.000 1.038 128 R HN 0.557 nan 8.270 nan 0.000 0.461 129 L N 0.000 121.239 121.223 0.027 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.856 54.840 0.027 0.000 0.813 129 L CB 0.000 42.080 42.059 0.035 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502