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 1lzb_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 0.000 176.605 176.600 0.008 0.000 0.988 1 K CA 0.000 56.250 56.287 -0.062 0.000 0.838 1 K CB 0.000 32.374 32.500 -0.210 0.000 1.064 2 V N 5.063 124.968 119.914 -0.014 0.000 2.328 2 V HA 0.432 4.545 4.120 -0.011 0.000 0.278 2 V C -0.353 175.784 176.094 0.070 0.000 1.021 2 V CA -0.569 61.794 62.300 0.104 0.000 0.838 2 V CB 0.413 32.299 31.823 0.105 0.000 0.999 2 V HN 0.552 nan 8.190 nan 0.000 0.447 3 F N 2.491 122.470 119.950 0.047 0.000 2.382 3 F HA 0.593 5.122 4.527 0.004 0.000 0.331 3 F C 1.293 177.039 175.800 -0.091 0.000 1.121 3 F CA 0.406 58.369 58.000 -0.062 0.000 1.183 3 F CB 0.936 39.836 39.000 -0.167 0.000 1.207 3 F HN 0.543 nan 8.300 nan 0.000 0.555 4 G N 1.688 110.537 108.800 0.082 0.000 2.476 4 G HA2 0.228 4.181 3.960 -0.011 0.000 0.269 4 G HA3 0.228 4.181 3.960 -0.011 0.000 0.269 4 G C 0.727 175.516 174.900 -0.184 0.000 1.195 4 G CA -0.565 44.544 45.100 0.014 0.000 0.843 4 G HN 0.784 nan 8.290 nan 0.000 0.545 5 R N 0.314 120.708 120.500 -0.176 0.000 2.103 5 R HA -0.166 4.167 4.340 -0.011 0.000 0.234 5 R C 2.405 178.607 176.300 -0.163 0.000 1.132 5 R CA 2.425 58.376 56.100 -0.249 0.000 0.925 5 R CB -0.730 29.642 30.300 0.119 0.000 0.842 5 R HN 0.553 nan 8.270 nan 0.000 0.430 6 c N 0.511 119.085 118.600 -0.043 0.000 2.440 6 c HA -0.037 4.527 4.570 -0.011 0.000 0.278 6 c C 2.561 176.638 174.090 -0.022 0.000 1.295 6 c CA 0.793 57.111 56.329 -0.017 0.000 1.738 6 c CB -0.864 41.652 42.510 0.009 0.000 1.987 6 c HN 0.664 nan 8.230 nan 0.000 0.492 7 E N 0.595 120.795 120.200 -0.000 0.000 2.077 7 E HA -0.241 4.102 4.350 -0.011 0.000 0.193 7 E C 2.041 178.689 176.600 0.081 0.000 0.989 7 E CA 1.119 57.566 56.400 0.078 0.000 0.800 7 E CB -0.165 29.619 29.700 0.140 0.000 0.746 7 E HN 0.529 nan 8.360 nan 0.000 0.452 8 L N 0.757 121.932 121.223 -0.080 0.000 2.056 8 L HA -0.027 4.306 4.340 -0.011 0.000 0.207 8 L C 2.267 178.974 176.870 -0.272 0.000 1.078 8 L CA 2.012 56.605 54.840 -0.412 0.000 0.749 8 L CB -0.684 40.957 42.059 -0.697 0.000 0.901 8 L HN 0.160 nan 8.230 nan 0.000 0.433 9 A N -0.176 122.540 122.820 -0.173 0.000 1.892 9 A HA -0.213 4.100 4.320 -0.011 0.000 0.218 9 A C 2.473 180.021 177.584 -0.062 0.000 1.188 9 A CA 2.223 54.210 52.037 -0.083 0.000 0.631 9 A CB -1.318 17.670 19.000 -0.020 0.000 0.822 9 A HN 0.587 nan 8.150 nan 0.000 0.447 10 A N -0.403 122.392 122.820 -0.040 0.000 1.902 10 A HA 0.160 4.473 4.320 -0.011 0.000 0.217 10 A C 2.510 180.080 177.584 -0.023 0.000 1.181 10 A CA 2.187 54.211 52.037 -0.021 0.000 0.623 10 A CB -1.005 17.995 19.000 0.001 0.000 0.818 10 A HN 1.119 nan 8.150 nan 0.000 0.443 11 A N -0.766 122.043 122.820 -0.019 0.000 1.930 11 A HA -0.078 4.235 4.320 -0.011 0.000 0.217 11 A C 2.250 179.854 177.584 0.033 0.000 1.175 11 A CA 1.734 53.791 52.037 0.033 0.000 0.627 11 A CB -0.498 18.517 19.000 0.024 0.000 0.815 11 A HN 0.523 nan 8.150 nan 0.000 0.443 12 M N -0.929 118.607 119.600 -0.107 0.000 2.132 12 M HA -0.139 4.335 4.480 -0.011 0.000 0.263 12 M C 2.269 178.497 176.300 -0.120 0.000 1.065 12 M CA 1.924 57.128 55.300 -0.161 0.000 1.122 12 M CB -0.234 32.233 32.600 -0.223 0.000 1.365 12 M HN 0.474 nan 8.290 nan 0.000 0.411 13 K N 0.483 120.835 120.400 -0.080 0.000 2.026 13 K HA -0.209 4.105 4.320 -0.011 0.000 0.208 13 K C 2.133 178.691 176.600 -0.070 0.000 1.048 13 K CA 1.441 57.692 56.287 -0.060 0.000 0.929 13 K CB -0.139 32.342 32.500 -0.032 0.000 0.713 13 K HN 0.172 nan 8.250 nan 0.000 0.439 14 R N -0.168 120.282 120.500 -0.082 0.000 2.105 14 R HA -0.158 4.175 4.340 -0.011 0.000 0.239 14 R C 1.028 177.186 176.300 -0.236 0.000 1.135 14 R CA 1.895 57.900 56.100 -0.158 0.000 0.967 14 R CB -0.209 29.978 30.300 -0.187 0.000 0.861 14 R HN 0.403 nan 8.270 nan 0.000 0.442 15 H N -1.386 117.606 119.070 -0.131 0.000 2.536 15 H HA 0.213 4.761 4.556 -0.013 0.000 0.276 15 H C 0.694 175.905 175.328 -0.194 0.000 1.019 15 H CA 0.616 56.566 56.048 -0.162 0.000 1.159 15 H CB 0.746 30.390 29.762 -0.197 0.000 1.373 15 H HN 0.570 nan 8.280 nan 0.000 0.584 16 G N 0.638 109.389 108.800 -0.082 0.000 2.176 16 G HA2 -0.283 3.670 3.960 -0.011 0.000 0.252 16 G HA3 -0.283 3.670 3.960 -0.011 0.000 0.252 16 G C 0.817 175.643 174.900 -0.123 0.000 1.024 16 G CA 0.426 45.484 45.100 -0.070 0.000 0.755 16 G HN 0.462 nan 8.290 nan 0.000 0.507 17 L N -0.485 120.585 121.223 -0.255 0.000 2.375 17 L HA 0.166 4.500 4.340 -0.011 0.000 0.215 17 L C 1.329 178.102 176.870 -0.162 0.000 1.108 17 L CA 0.189 54.741 54.840 -0.479 0.000 0.830 17 L CB 0.009 41.460 42.059 -1.014 0.000 0.959 17 L HN 0.253 nan 8.230 nan 0.000 0.457 18 D N 1.464 121.851 120.400 -0.022 0.000 2.426 18 D HA -0.085 4.549 4.640 -0.011 0.000 0.261 18 D C 0.476 176.867 176.300 0.152 0.000 1.245 18 D CA 0.566 54.628 54.000 0.104 0.000 0.917 18 D CB 0.118 40.959 40.800 0.069 0.000 1.123 18 D HN 0.077 nan 8.370 nan 0.000 0.508 19 N N 2.318 121.160 118.700 0.237 0.000 2.800 19 N HA -0.305 4.428 4.740 -0.011 0.000 0.250 19 N C -0.690 174.951 175.510 0.219 0.000 1.078 19 N CA 0.348 53.517 53.050 0.199 0.000 0.804 19 N CB -1.937 36.609 38.487 0.099 0.000 1.135 19 N HN 0.547 nan 8.380 nan 0.000 0.565 20 Y N 2.508 122.930 120.300 0.202 0.000 2.569 20 Y HA 0.069 4.613 4.550 -0.010 0.000 0.332 20 Y C 1.281 177.372 175.900 0.318 0.000 1.120 20 Y CA 0.366 58.565 58.100 0.164 0.000 1.416 20 Y CB 0.447 38.910 38.460 0.005 0.000 1.210 20 Y HN 0.044 nan 8.280 nan 0.000 0.528 21 R N 4.053 124.429 120.500 -0.206 0.000 3.627 21 R HA -0.213 4.120 4.340 -0.011 0.000 0.281 21 R C 0.973 177.293 176.300 0.035 0.000 1.140 21 R CA 0.995 57.075 56.100 -0.032 0.000 0.761 21 R CB -2.169 28.230 30.300 0.166 0.000 1.181 21 R HN 1.429 nan 8.270 nan 0.000 0.472 22 G N -1.401 107.388 108.800 -0.018 0.000 2.159 22 G HA2 -0.372 3.581 3.960 -0.011 0.000 0.256 22 G HA3 -0.372 3.581 3.960 -0.011 0.000 0.256 22 G C -0.241 174.532 174.900 -0.212 0.000 0.977 22 G CA 0.491 45.513 45.100 -0.131 0.000 0.652 22 G HN 0.385 nan 8.290 nan 0.000 0.531 23 Y N 2.331 122.701 120.300 0.116 0.000 2.404 23 Y HA 0.512 5.055 4.550 -0.011 0.000 0.344 23 Y C 1.269 177.288 175.900 0.200 0.000 0.970 23 Y CA -0.248 57.896 58.100 0.072 0.000 1.180 23 Y CB 1.040 39.433 38.460 -0.111 0.000 1.138 23 Y HN 0.388 nan 8.280 nan 0.000 0.510 24 S N 2.581 118.418 115.700 0.228 0.000 2.576 24 S HA -0.025 4.438 4.470 -0.011 0.000 0.272 24 S C 1.238 176.031 174.600 0.322 0.000 1.352 24 S CA -0.740 57.599 58.200 0.231 0.000 1.021 24 S CB 0.741 64.035 63.200 0.157 0.000 0.887 24 S HN 0.766 nan 8.310 nan 0.000 0.542 25 L N 3.107 124.503 121.223 0.289 0.000 2.021 25 L HA 0.011 4.344 4.340 -0.011 0.000 0.215 25 L C 2.519 179.548 176.870 0.265 0.000 1.074 25 L CA 2.612 57.632 54.840 0.299 0.000 0.760 25 L CB -1.588 40.569 42.059 0.163 0.000 0.889 25 L HN 1.023 nan 8.230 nan 0.000 0.433 26 G N -0.857 108.078 108.800 0.225 0.000 2.475 26 G HA2 -0.353 3.601 3.960 -0.011 0.000 0.220 26 G HA3 -0.353 3.601 3.960 -0.011 0.000 0.220 26 G C 1.498 176.500 174.900 0.170 0.000 1.125 26 G CA 1.011 46.262 45.100 0.252 0.000 0.755 26 G HN 0.520 nan 8.290 nan 0.000 0.565 27 N N 0.141 118.918 118.700 0.128 0.000 2.120 27 N HA -0.113 4.620 4.740 -0.011 0.000 0.188 27 N C 2.008 177.366 175.510 -0.254 0.000 1.024 27 N CA 1.288 54.343 53.050 0.009 0.000 0.852 27 N CB -0.303 38.137 38.487 -0.079 0.000 1.003 27 N HN 0.603 nan 8.380 nan 0.000 0.424 28 W N 1.275 122.492 121.300 -0.138 0.000 2.381 28 W HA -0.056 4.597 4.660 -0.011 0.000 0.301 28 W C 2.395 178.757 176.519 -0.261 0.000 1.205 28 W CA 0.172 57.343 57.345 -0.290 0.000 1.285 28 W CB -0.770 28.533 29.460 -0.262 0.000 1.133 28 W HN -0.193 nan 8.180 nan 0.000 0.521 29 V N -0.345 119.586 119.914 0.029 0.000 2.343 29 V HA -0.344 3.769 4.120 -0.011 0.000 0.247 29 V C 2.198 178.100 176.094 -0.320 0.000 1.051 29 V CA 1.734 64.008 62.300 -0.042 0.000 1.036 29 V CB -1.304 30.557 31.823 0.063 0.000 0.654 29 V HN 0.448 nan 8.190 nan 0.000 0.451 30 c N 0.482 118.708 118.600 -0.624 0.000 2.432 30 c HA -0.129 4.435 4.570 -0.011 0.000 0.277 30 c C 3.100 176.851 174.090 -0.565 0.000 1.249 30 c CA 0.995 56.633 56.329 -1.152 0.000 1.725 30 c CB -1.213 40.766 42.510 -0.885 0.000 2.028 30 c HN 0.583 nan 8.230 nan 0.000 0.477 31 A N 0.349 123.012 122.820 -0.261 0.000 1.902 31 A HA 0.096 4.410 4.320 -0.011 0.000 0.217 31 A C 2.490 179.950 177.584 -0.207 0.000 1.181 31 A CA 2.318 54.252 52.037 -0.171 0.000 0.623 31 A CB -1.217 17.547 19.000 -0.394 0.000 0.818 31 A HN 0.870 nan 8.150 nan 0.000 0.443 32 A N -0.054 122.644 122.820 -0.203 0.000 1.902 32 A HA -0.168 4.145 4.320 -0.011 0.000 0.217 32 A C 2.067 179.522 177.584 -0.215 0.000 1.181 32 A CA 2.421 54.406 52.037 -0.086 0.000 0.623 32 A CB -0.445 18.592 19.000 0.062 0.000 0.818 32 A HN 0.485 nan 8.150 nan 0.000 0.443 33 K N -0.678 119.397 120.400 -0.541 0.000 2.032 33 K HA -0.130 4.183 4.320 -0.011 0.000 0.209 33 K C 1.316 177.460 176.600 -0.759 0.000 1.048 33 K CA 1.963 57.539 56.287 -1.185 0.000 0.927 33 K CB -0.591 30.958 32.500 -1.586 0.000 0.712 33 K HN 0.373 nan 8.250 nan 0.000 0.441 34 F N 1.000 120.760 119.950 -0.318 0.000 2.416 34 F HA 0.128 4.649 4.527 -0.009 0.000 0.296 34 F C 2.127 177.872 175.800 -0.093 0.000 1.099 34 F CA 0.577 58.476 58.000 -0.169 0.000 1.427 34 F CB -0.133 38.791 39.000 -0.127 0.000 1.079 34 F HN 0.067 nan 8.300 nan 0.000 0.536 35 E N -0.193 120.047 120.200 0.067 0.000 2.051 35 E HA -0.068 4.275 4.350 -0.011 0.000 0.189 35 E C 1.950 178.583 176.600 0.054 0.000 0.979 35 E CA 1.672 58.128 56.400 0.093 0.000 0.803 35 E CB -0.321 29.451 29.700 0.119 0.000 0.761 35 E HN 0.386 nan 8.360 nan 0.000 0.451 36 S N -0.726 114.975 115.700 0.002 0.000 2.787 36 S HA 0.118 4.582 4.470 -0.011 0.000 0.255 36 S C 0.486 175.071 174.600 -0.025 0.000 1.051 36 S CA 0.140 58.350 58.200 0.017 0.000 1.124 36 S CB 0.302 63.539 63.200 0.063 0.000 1.104 36 S HN 0.067 nan 8.310 nan 0.000 0.623 37 N N 1.055 119.656 118.700 -0.165 0.000 2.741 37 N HA -0.217 4.516 4.740 -0.011 0.000 0.250 37 N C -0.480 174.939 175.510 -0.151 0.000 1.115 37 N CA 0.964 53.849 53.050 -0.275 0.000 0.724 37 N CB -2.274 36.150 38.487 -0.104 0.000 1.090 37 N HN 0.576 nan 8.380 nan 0.000 0.558 38 F N -3.354 116.596 119.950 -0.001 0.000 2.988 38 F HA -0.245 4.275 4.527 -0.012 0.000 0.287 38 F C 0.689 176.562 175.800 0.123 0.000 0.781 38 F CA 0.629 58.654 58.000 0.043 0.000 1.221 38 F CB -2.170 36.876 39.000 0.076 0.000 1.392 38 F HN 0.380 nan 8.300 nan 0.000 0.425 39 N N 0.850 119.691 118.700 0.235 0.000 2.437 39 N HA 0.306 5.039 4.740 -0.011 0.000 0.259 39 N C 1.181 176.795 175.510 0.172 0.000 0.983 39 N CA 0.561 53.722 53.050 0.184 0.000 0.937 39 N CB 1.254 39.810 38.487 0.116 0.000 1.122 39 N HN 0.201 nan 8.380 nan 0.000 0.499 40 T N 0.793 115.464 114.554 0.195 0.000 2.929 40 T HA -0.123 4.220 4.350 -0.011 0.000 0.271 40 T C 0.934 175.712 174.700 0.130 0.000 1.085 40 T CA 1.219 63.420 62.100 0.169 0.000 1.125 40 T CB -0.086 68.896 68.868 0.190 0.000 0.874 40 T HN 0.594 nan 8.240 nan 0.000 0.494 41 Q N 0.703 120.568 119.800 0.110 0.000 2.320 41 Q HA 0.479 4.812 4.340 -0.011 0.000 0.201 41 Q C 0.789 176.841 176.000 0.088 0.000 0.910 41 Q CA -0.262 55.600 55.803 0.097 0.000 0.946 41 Q CB 0.254 29.037 28.738 0.074 0.000 1.062 41 Q HN 0.702 nan 8.270 nan 0.000 0.503 42 A N 1.773 124.643 122.820 0.083 0.000 2.498 42 A HA 0.274 4.587 4.320 -0.011 0.000 0.239 42 A C 0.415 178.013 177.584 0.024 0.000 1.068 42 A CA 0.413 52.481 52.037 0.053 0.000 0.766 42 A CB 0.155 19.189 19.000 0.056 0.000 1.003 42 A HN 0.237 nan 8.150 nan 0.000 0.497 43 T N 0.294 114.829 114.554 -0.032 0.000 2.956 43 T HA 0.679 5.022 4.350 -0.011 0.000 0.312 43 T C -1.075 173.552 174.700 -0.122 0.000 1.151 43 T CA -1.067 60.941 62.100 -0.153 0.000 1.024 43 T CB 1.517 70.266 68.868 -0.197 0.000 1.140 43 T HN 0.603 nan 8.240 nan 0.000 0.473 44 N N 0.971 119.571 118.700 -0.167 0.000 2.369 44 N HA 0.413 5.146 4.740 -0.011 0.000 0.287 44 N C -1.315 174.130 175.510 -0.108 0.000 1.067 44 N CA -0.732 52.263 53.050 -0.092 0.000 0.888 44 N CB 3.135 41.597 38.487 -0.041 0.000 1.616 44 N HN 0.651 nan 8.380 nan 0.000 0.482 45 R N 1.196 121.654 120.500 -0.070 0.000 2.349 45 R HA 0.365 4.698 4.340 -0.011 0.000 0.299 45 R C -0.603 175.683 176.300 -0.023 0.000 1.027 45 R CA -0.187 55.881 56.100 -0.053 0.000 0.958 45 R CB 0.469 30.748 30.300 -0.035 0.000 1.047 45 R HN 0.554 nan 8.270 nan 0.000 0.468 46 N N -0.150 118.543 118.700 -0.012 0.000 2.477 46 N HA 0.154 4.887 4.740 -0.011 0.000 0.284 46 N C 0.536 176.048 175.510 0.002 0.000 1.182 46 N CA -0.266 52.786 53.050 0.004 0.000 0.949 46 N CB 1.488 39.986 38.487 0.020 0.000 1.204 46 N HN 0.751 nan 8.380 nan 0.000 0.526 47 T N -2.596 111.962 114.554 0.006 0.000 2.803 47 T HA -0.213 4.130 4.350 -0.011 0.000 0.269 47 T C 1.084 175.784 174.700 -0.000 0.000 1.052 47 T CA 1.422 63.523 62.100 0.003 0.000 1.136 47 T CB -0.413 68.458 68.868 0.006 0.000 0.864 47 T HN 0.693 nan 8.240 nan 0.000 0.467 48 D N 1.164 121.565 120.400 0.001 0.000 2.363 48 D HA 0.192 4.825 4.640 -0.011 0.000 0.226 48 D C 1.681 177.971 176.300 -0.018 0.000 1.020 48 D CA 0.696 54.690 54.000 -0.010 0.000 0.892 48 D CB -0.872 39.921 40.800 -0.012 0.000 0.900 48 D HN 0.678 nan 8.370 nan 0.000 0.531 49 G N -0.086 108.708 108.800 -0.010 0.000 2.195 49 G HA2 -0.290 3.663 3.960 -0.011 0.000 0.246 49 G HA3 -0.290 3.663 3.960 -0.011 0.000 0.246 49 G C 0.462 175.361 174.900 -0.002 0.000 0.984 49 G CA 0.471 45.566 45.100 -0.009 0.000 0.633 49 G HN 0.837 nan 8.290 nan 0.000 0.525 50 S N -0.451 115.248 115.700 -0.001 0.000 2.655 50 S HA 0.779 5.242 4.470 -0.011 0.000 0.265 50 S C 0.025 174.642 174.600 0.029 0.000 1.240 50 S CA 0.668 58.882 58.200 0.023 0.000 0.986 50 S CB 2.058 65.268 63.200 0.018 0.000 0.985 50 S HN 0.722 nan 8.310 nan 0.000 0.562 51 T N 1.131 115.720 114.554 0.059 0.000 2.900 51 T HA 0.502 4.845 4.350 -0.011 0.000 0.295 51 T C -1.693 172.942 174.700 -0.109 0.000 1.044 51 T CA -0.753 61.289 62.100 -0.097 0.000 0.995 51 T CB 1.463 70.181 68.868 -0.251 0.000 1.072 51 T HN 0.635 nan 8.240 nan 0.000 0.473 52 D N 1.311 121.580 120.400 -0.219 0.000 2.217 52 D HA 0.433 5.067 4.640 -0.011 0.000 0.243 52 D C -1.025 175.121 176.300 -0.256 0.000 1.054 52 D CA -0.088 53.877 54.000 -0.058 0.000 0.838 52 D CB 1.286 42.102 40.800 0.027 0.000 1.162 52 D HN 0.417 nan 8.370 nan 0.000 0.472 53 Y N 0.322 120.688 120.300 0.110 0.000 2.409 53 Y HA 0.510 5.052 4.550 -0.013 0.000 0.343 53 Y C 1.099 177.057 175.900 0.097 0.000 0.973 53 Y CA -0.261 57.896 58.100 0.094 0.000 1.064 53 Y CB 2.213 40.726 38.460 0.088 0.000 1.207 53 Y HN 0.658 nan 8.280 nan 0.000 0.452 54 G N 1.910 110.848 108.800 0.229 0.000 2.681 54 G HA2 -0.296 3.658 3.960 -0.011 0.000 0.220 54 G HA3 -0.296 3.658 3.960 -0.011 0.000 0.220 54 G C 0.569 175.549 174.900 0.134 0.000 1.353 54 G CA -0.082 45.120 45.100 0.169 0.000 0.872 54 G HN 0.838 nan 8.290 nan 0.000 0.557 55 I N -0.154 120.483 120.570 0.110 0.000 2.423 55 I HA 0.003 4.166 4.170 -0.011 0.000 0.254 55 I C 2.048 178.204 176.117 0.066 0.000 1.151 55 I CA 1.576 62.926 61.300 0.083 0.000 1.421 55 I CB -0.127 37.898 38.000 0.042 0.000 1.079 55 I HN 0.376 nan 8.210 nan 0.000 0.431 56 L N 0.196 121.478 121.223 0.099 0.000 2.728 56 L HA 0.184 4.517 4.340 -0.011 0.000 0.238 56 L C 0.119 177.205 176.870 0.361 0.000 1.143 56 L CA -0.153 54.785 54.840 0.164 0.000 0.937 56 L CB 0.177 42.309 42.059 0.121 0.000 1.225 56 L HN 0.165 nan 8.230 nan 0.000 0.507 57 Q N 1.077 121.026 119.800 0.248 0.000 2.443 57 Q HA -0.183 4.150 4.340 -0.011 0.000 0.337 57 Q C -0.200 175.955 176.000 0.259 0.000 1.401 57 Q CA 0.985 56.928 55.803 0.234 0.000 0.943 57 Q CB -1.718 27.143 28.738 0.205 0.000 1.177 57 Q HN 0.501 nan 8.270 nan 0.000 0.394 58 I N 1.103 121.839 120.570 0.277 0.000 2.441 58 I HA 0.076 4.240 4.170 -0.011 0.000 0.287 58 I C 1.245 177.583 176.117 0.369 0.000 1.049 58 I CA -0.048 61.409 61.300 0.261 0.000 1.381 58 I CB 0.620 38.741 38.000 0.202 0.000 1.409 58 I HN 0.144 nan 8.210 nan 0.000 0.523 59 N N 4.028 122.987 118.700 0.431 0.000 2.472 59 N HA 0.012 4.746 4.740 -0.011 0.000 0.277 59 N C 1.010 176.748 175.510 0.381 0.000 1.081 59 N CA -0.083 53.206 53.050 0.400 0.000 0.973 59 N CB 1.343 40.047 38.487 0.361 0.000 1.105 59 N HN 0.710 nan 8.380 nan 0.000 0.470 60 S N 3.442 119.324 115.700 0.302 0.000 2.515 60 S HA -0.115 4.349 4.470 -0.011 0.000 0.231 60 S C 1.714 176.318 174.600 0.007 0.000 0.987 60 S CA 0.426 58.737 58.200 0.185 0.000 0.936 60 S CB -0.025 63.326 63.200 0.252 0.000 0.766 60 S HN 0.720 nan 8.310 nan 0.000 0.528 61 R N -0.434 120.027 120.500 -0.064 0.000 2.148 61 R HA 0.012 4.345 4.340 -0.011 0.000 0.227 61 R C 1.146 177.032 176.300 -0.690 0.000 1.103 61 R CA 1.593 57.466 56.100 -0.377 0.000 0.983 61 R CB -0.116 29.907 30.300 -0.462 0.000 0.874 61 R HN 0.627 nan 8.270 nan 0.000 0.451 62 W N -2.662 118.429 121.300 -0.348 0.000 3.471 62 W HA 0.249 4.902 4.660 -0.012 0.000 0.230 62 W C 1.098 177.174 176.519 -0.737 0.000 1.105 62 W CA -0.631 56.275 57.345 -0.733 0.000 1.631 62 W CB -0.181 28.427 29.460 -1.421 0.000 0.848 62 W HN -0.016 nan 8.180 nan 0.000 0.766 63 W N 0.114 121.544 121.300 0.216 0.000 2.907 63 W HA 0.289 4.942 4.660 -0.011 0.000 0.271 63 W C 0.707 177.261 176.519 0.058 0.000 1.253 63 W CA -0.038 57.381 57.345 0.123 0.000 1.501 63 W CB -0.069 29.453 29.460 0.104 0.000 1.047 63 W HN -0.290 nan 8.180 nan 0.000 0.610 64 c N -0.851 117.868 118.600 0.198 0.000 3.291 64 c HA 0.662 5.225 4.570 -0.011 0.000 0.316 64 c C -0.753 173.339 174.090 0.004 0.000 1.391 64 c CA -1.358 55.017 56.329 0.078 0.000 1.394 64 c CB 1.068 43.597 42.510 0.031 0.000 1.744 64 c HN 0.153 nan 8.230 nan 0.000 0.461 65 N N 0.713 119.389 118.700 -0.039 0.000 2.424 65 N HA 0.504 5.237 4.740 -0.011 0.000 0.271 65 N C -0.017 175.442 175.510 -0.085 0.000 0.985 65 N CA -0.087 52.933 53.050 -0.050 0.000 0.921 65 N CB 1.129 39.594 38.487 -0.038 0.000 1.149 65 N HN 0.853 nan 8.380 nan 0.000 0.492 66 D N 2.253 122.619 120.400 -0.058 0.000 2.469 66 D HA 0.188 4.821 4.640 -0.011 0.000 0.213 66 D C 1.044 177.340 176.300 -0.005 0.000 1.135 66 D CA 0.176 54.147 54.000 -0.050 0.000 0.834 66 D CB -0.380 40.431 40.800 0.018 0.000 1.009 66 D HN 0.714 nan 8.370 nan 0.000 0.507 67 G N 2.135 110.927 108.800 -0.014 0.000 2.175 67 G HA2 -0.388 3.565 3.960 -0.011 0.000 0.265 67 G HA3 -0.388 3.565 3.960 -0.011 0.000 0.265 67 G C 0.850 175.750 174.900 -0.000 0.000 0.979 67 G CA 0.650 45.744 45.100 -0.009 0.000 0.663 67 G HN 0.673 nan 8.290 nan 0.000 0.533 68 R N -1.497 119.009 120.500 0.010 0.000 2.544 68 R HA 0.371 4.704 4.340 -0.011 0.000 0.426 68 R C -0.194 176.108 176.300 0.003 0.000 0.943 68 R CA 0.316 56.423 56.100 0.011 0.000 1.162 68 R CB -0.070 30.247 30.300 0.029 0.000 1.588 68 R HN 0.141 nan 8.270 nan 0.000 0.563 69 T N 2.794 117.342 114.554 -0.011 0.000 3.332 69 T HA 0.330 4.673 4.350 -0.011 0.000 0.385 69 T C -2.604 172.056 174.700 -0.067 0.000 1.695 69 T CA -1.458 60.621 62.100 -0.035 0.000 1.397 69 T CB 1.275 70.124 68.868 -0.033 0.000 1.100 69 T HN 0.007 nan 8.240 nan 0.000 0.669 70 P HA 0.131 nan 4.420 nan 0.000 0.259 70 P C 1.052 178.293 177.300 -0.098 0.000 1.163 70 P CA 1.001 64.061 63.100 -0.067 0.000 0.760 70 P CB 0.171 31.840 31.700 -0.052 0.000 0.762 71 G N 2.318 111.058 108.800 -0.099 0.000 2.323 71 G HA2 -0.205 3.748 3.960 -0.011 0.000 0.292 71 G HA3 -0.205 3.748 3.960 -0.011 0.000 0.292 71 G C 0.296 175.082 174.900 -0.190 0.000 1.040 71 G CA 0.324 45.350 45.100 -0.125 0.000 0.942 71 G HN 0.750 nan 8.290 nan 0.000 0.506 72 S N -1.192 114.389 115.700 -0.198 0.000 2.722 72 S HA 0.868 5.332 4.470 -0.011 0.000 0.292 72 S C 0.452 174.899 174.600 -0.255 0.000 1.135 72 S CA -0.911 57.113 58.200 -0.292 0.000 1.003 72 S CB 2.022 65.076 63.200 -0.243 0.000 1.067 72 S HN 0.583 nan 8.310 nan 0.000 0.546 73 R N 0.513 120.822 120.500 -0.319 0.000 2.691 73 R HA 0.451 4.784 4.340 -0.011 0.000 0.259 73 R C -0.359 175.860 176.300 -0.134 0.000 1.048 73 R CA -0.685 55.295 56.100 -0.200 0.000 1.086 73 R CB 0.605 30.794 30.300 -0.187 0.000 1.166 73 R HN 0.881 nan 8.270 nan 0.000 0.526 74 N N 1.485 120.147 118.700 -0.062 0.000 2.733 74 N HA 0.112 4.845 4.740 -0.011 0.000 0.271 74 N C 0.340 175.882 175.510 0.054 0.000 1.720 74 N CA -0.044 53.007 53.050 0.003 0.000 0.803 74 N CB 0.599 39.083 38.487 -0.004 0.000 1.208 74 N HN 0.479 nan 8.380 nan 0.000 0.498 75 L N -0.140 121.130 121.223 0.079 0.000 2.131 75 L HA -0.100 4.233 4.340 -0.011 0.000 0.210 75 L C 1.764 178.787 176.870 0.255 0.000 1.092 75 L CA 1.045 55.985 54.840 0.166 0.000 0.759 75 L CB -0.163 41.962 42.059 0.110 0.000 0.903 75 L HN 0.574 nan 8.230 nan 0.000 0.435 76 c N -0.060 118.717 118.600 0.295 0.000 2.626 76 c HA 0.102 4.665 4.570 -0.011 0.000 0.266 76 c C 0.923 175.078 174.090 0.108 0.000 1.317 76 c CA -0.626 55.823 56.329 0.200 0.000 1.716 76 c CB -1.499 41.128 42.510 0.195 0.000 1.819 76 c HN 0.595 nan 8.230 nan 0.000 0.578 77 N N 1.688 120.442 118.700 0.090 0.000 2.714 77 N HA -0.183 4.550 4.740 -0.011 0.000 0.253 77 N C -0.613 174.915 175.510 0.030 0.000 1.024 77 N CA 1.469 54.548 53.050 0.048 0.000 0.726 77 N CB -1.371 37.141 38.487 0.041 0.000 0.908 77 N HN 0.751 nan 8.380 nan 0.000 0.542 78 I N -4.449 116.137 120.570 0.026 0.000 2.918 78 I HA 0.608 4.772 4.170 -0.011 0.000 0.301 78 I C -2.889 173.214 176.117 -0.024 0.000 1.312 78 I CA -2.370 58.932 61.300 0.002 0.000 1.007 78 I CB 2.739 40.741 38.000 0.003 0.000 1.281 78 I HN -0.304 nan 8.210 nan 0.000 0.440 79 P HA 0.212 nan 4.420 nan 0.000 0.275 79 P C 0.515 177.730 177.300 -0.142 0.000 1.227 79 P CA -0.277 62.774 63.100 -0.082 0.000 0.781 79 P CB 1.083 32.744 31.700 -0.065 0.000 0.906 80 c N 1.492 119.931 118.600 -0.267 0.000 2.403 80 c HA -0.157 4.406 4.570 -0.011 0.000 0.279 80 c C 2.850 176.682 174.090 -0.431 0.000 1.269 80 c CA 1.895 57.899 56.329 -0.542 0.000 1.774 80 c CB -1.916 39.855 42.510 -1.232 0.000 1.993 80 c HN 0.705 nan 8.230 nan 0.000 0.496 81 S N 2.016 117.558 115.700 -0.262 0.000 2.400 81 S HA -0.133 4.330 4.470 -0.011 0.000 0.232 81 S C 1.954 176.528 174.600 -0.044 0.000 1.025 81 S CA 1.340 59.480 58.200 -0.099 0.000 0.993 81 S CB -0.584 62.587 63.200 -0.048 0.000 0.808 81 S HN 0.673 nan 8.310 nan 0.000 0.478 82 A N 1.908 124.695 122.820 -0.055 0.000 2.024 82 A HA 0.092 4.406 4.320 -0.011 0.000 0.220 82 A C 2.156 179.735 177.584 -0.008 0.000 1.164 82 A CA 1.351 53.372 52.037 -0.026 0.000 0.643 82 A CB -0.809 18.173 19.000 -0.031 0.000 0.806 82 A HN 0.606 nan 8.150 nan 0.000 0.451 83 L N -0.986 120.233 121.223 -0.007 0.000 2.554 83 L HA 0.069 4.402 4.340 -0.011 0.000 0.226 83 L C 1.484 178.405 176.870 0.084 0.000 1.137 83 L CA 0.183 55.047 54.840 0.040 0.000 0.863 83 L CB -0.203 41.899 42.059 0.071 0.000 0.985 83 L HN 0.348 nan 8.230 nan 0.000 0.451 84 L N -1.524 119.750 121.223 0.084 0.000 2.607 84 L HA 0.135 4.468 4.340 -0.011 0.000 0.228 84 L C 1.387 178.305 176.870 0.081 0.000 1.123 84 L CA -0.184 54.720 54.840 0.107 0.000 0.890 84 L CB 0.145 42.280 42.059 0.127 0.000 1.103 84 L HN 0.093 nan 8.230 nan 0.000 0.468 85 S N 0.110 115.845 115.700 0.059 0.000 2.576 85 S HA -0.031 4.433 4.470 -0.011 0.000 0.272 85 S C 1.570 176.213 174.600 0.072 0.000 1.352 85 S CA 0.191 58.421 58.200 0.050 0.000 1.021 85 S CB 1.042 64.260 63.200 0.030 0.000 0.887 85 S HN 0.395 nan 8.310 nan 0.000 0.542 86 S N 1.576 117.308 115.700 0.054 0.000 2.447 86 S HA -0.055 4.409 4.470 -0.011 0.000 0.233 86 S C 0.436 175.101 174.600 0.107 0.000 1.006 86 S CA 0.560 58.791 58.200 0.052 0.000 0.957 86 S CB -0.340 62.850 63.200 -0.018 0.000 0.773 86 S HN 0.805 nan 8.310 nan 0.000 0.507 87 D N 1.829 122.277 120.400 0.080 0.000 2.313 87 D HA 0.198 4.831 4.640 -0.011 0.000 0.239 87 D C 1.005 177.322 176.300 0.029 0.000 1.142 87 D CA -0.775 53.272 54.000 0.078 0.000 0.847 87 D CB 0.950 41.778 40.800 0.047 0.000 1.082 87 D HN 0.416 nan 8.370 nan 0.000 0.480 88 I N 1.116 121.679 120.570 -0.011 0.000 3.564 88 I HA -0.035 4.128 4.170 -0.011 0.000 0.294 88 I C 1.139 177.059 176.117 -0.328 0.000 1.289 88 I CA -0.082 61.120 61.300 -0.163 0.000 1.325 88 I CB -0.235 37.619 38.000 -0.243 0.000 1.039 88 I HN 0.115 nan 8.210 nan 0.000 0.474 89 T N 2.068 116.412 114.554 -0.351 0.000 2.597 89 T HA -0.288 4.055 4.350 -0.011 0.000 0.267 89 T C 2.155 176.724 174.700 -0.219 0.000 1.053 89 T CA 2.261 64.143 62.100 -0.363 0.000 1.165 89 T CB -0.510 68.295 68.868 -0.106 0.000 0.863 89 T HN 0.643 nan 8.240 nan 0.000 0.427 90 A N 1.198 123.943 122.820 -0.125 0.000 1.908 90 A HA -0.117 4.197 4.320 -0.011 0.000 0.218 90 A C 2.656 180.181 177.584 -0.098 0.000 1.181 90 A CA 2.090 54.076 52.037 -0.086 0.000 0.627 90 A CB -0.959 18.014 19.000 -0.045 0.000 0.818 90 A HN 0.445 nan 8.150 nan 0.000 0.445 91 S N -0.644 114.991 115.700 -0.108 0.000 2.368 91 S HA -0.123 4.340 4.470 -0.011 0.000 0.225 91 S C 1.899 176.399 174.600 -0.166 0.000 1.030 91 S CA 1.438 59.581 58.200 -0.094 0.000 0.999 91 S CB -0.393 62.761 63.200 -0.076 0.000 0.844 91 S HN 0.353 nan 8.310 nan 0.000 0.459 92 V N 2.838 122.593 119.914 -0.266 0.000 2.358 92 V HA -0.138 3.975 4.120 -0.011 0.000 0.246 92 V C 2.047 177.946 176.094 -0.325 0.000 1.047 92 V CA 1.475 63.556 62.300 -0.365 0.000 1.035 92 V CB -0.742 30.807 31.823 -0.456 0.000 0.658 92 V HN 0.418 nan 8.190 nan 0.000 0.452 93 N N -0.573 117.985 118.700 -0.238 0.000 2.166 93 N HA -0.170 4.564 4.740 -0.011 0.000 0.186 93 N C 1.837 177.250 175.510 -0.162 0.000 1.019 93 N CA 1.709 54.646 53.050 -0.189 0.000 0.856 93 N CB -0.829 37.590 38.487 -0.113 0.000 0.993 93 N HN 0.561 nan 8.380 nan 0.000 0.426 94 c N 0.907 119.428 118.600 -0.132 0.000 2.466 94 c HA 0.199 4.762 4.570 -0.011 0.000 0.278 94 c C 2.766 176.740 174.090 -0.193 0.000 1.288 94 c CA 0.873 57.133 56.329 -0.115 0.000 1.722 94 c CB -1.194 41.286 42.510 -0.049 0.000 2.017 94 c HN 0.457 nan 8.230 nan 0.000 0.488 95 A N 0.621 123.353 122.820 -0.147 0.000 1.917 95 A HA -0.232 4.081 4.320 -0.011 0.000 0.219 95 A C 2.213 179.744 177.584 -0.088 0.000 1.182 95 A CA 2.057 54.083 52.037 -0.019 0.000 0.633 95 A CB -0.649 18.301 19.000 -0.083 0.000 0.819 95 A HN 0.771 nan 8.150 nan 0.000 0.448 96 K N -0.318 119.903 120.400 -0.298 0.000 2.097 96 K HA -0.154 4.159 4.320 -0.011 0.000 0.206 96 K C 2.055 178.622 176.600 -0.055 0.000 1.049 96 K CA 1.716 57.790 56.287 -0.354 0.000 0.933 96 K CB -0.174 31.940 32.500 -0.644 0.000 0.717 96 K HN 0.481 nan 8.250 nan 0.000 0.442 97 K N 0.620 120.963 120.400 -0.095 0.000 2.097 97 K HA -0.055 4.258 4.320 -0.011 0.000 0.205 97 K C 2.097 178.608 176.600 -0.149 0.000 1.050 97 K CA 1.027 57.289 56.287 -0.042 0.000 0.938 97 K CB -0.094 32.399 32.500 -0.012 0.000 0.718 97 K HN 0.091 nan 8.250 nan 0.000 0.442 98 I N 0.465 120.769 120.570 -0.443 0.000 2.113 98 I HA -0.273 3.890 4.170 -0.011 0.000 0.238 98 I C 2.311 178.295 176.117 -0.220 0.000 1.070 98 I CA 1.038 61.908 61.300 -0.718 0.000 1.332 98 I CB -0.344 37.001 38.000 -1.092 0.000 1.044 98 I HN -0.030 nan 8.210 nan 0.000 0.402 99 V N 0.113 120.039 119.914 0.020 0.000 2.720 99 V HA -0.224 3.889 4.120 -0.011 0.000 0.256 99 V C 2.134 178.312 176.094 0.140 0.000 1.082 99 V CA 2.131 64.514 62.300 0.140 0.000 1.101 99 V CB -0.163 31.863 31.823 0.338 0.000 0.693 99 V HN 0.387 nan 8.190 nan 0.000 0.479 100 S N -0.772 115.013 115.700 0.143 0.000 2.593 100 S HA -0.018 4.445 4.470 -0.011 0.000 0.217 100 S C 1.287 175.941 174.600 0.091 0.000 0.966 100 S CA 0.589 58.870 58.200 0.135 0.000 0.914 100 S CB -0.101 63.197 63.200 0.163 0.000 0.776 100 S HN 0.688 nan 8.310 nan 0.000 0.523 101 D N 0.699 121.142 120.400 0.071 0.000 2.352 101 D HA 0.204 4.837 4.640 -0.011 0.000 0.232 101 D C 1.404 177.727 176.300 0.037 0.000 1.055 101 D CA 0.822 54.870 54.000 0.080 0.000 0.891 101 D CB -0.155 40.746 40.800 0.169 0.000 0.897 101 D HN 0.429 nan 8.370 nan 0.000 0.529 102 G N 0.091 108.912 108.800 0.035 0.000 2.541 102 G HA2 -0.246 3.707 3.960 -0.011 0.000 0.201 102 G HA3 -0.246 3.707 3.960 -0.011 0.000 0.201 102 G C 1.102 176.016 174.900 0.023 0.000 1.026 102 G CA -0.078 45.036 45.100 0.024 0.000 0.687 102 G HN 0.249 nan 8.290 nan 0.000 0.492 103 N N 2.039 120.741 118.700 0.003 0.000 2.280 103 N HA 0.378 5.112 4.740 -0.011 0.000 0.192 103 N C 1.583 177.111 175.510 0.029 0.000 1.109 103 N CA 1.651 54.707 53.050 0.010 0.000 0.855 103 N CB 0.613 39.083 38.487 -0.029 0.000 0.974 103 N HN 1.407 nan 8.380 nan 0.000 0.482 104 G N 1.815 110.634 108.800 0.033 0.000 2.566 104 G HA2 -0.347 3.607 3.960 -0.011 0.000 0.280 104 G HA3 -0.347 3.607 3.960 -0.011 0.000 0.280 104 G C 0.741 175.514 174.900 -0.211 0.000 1.225 104 G CA 0.327 45.443 45.100 0.026 0.000 0.966 104 G HN 0.243 nan 8.290 nan 0.000 0.560 105 M N 1.499 120.720 119.600 -0.632 0.000 2.659 105 M HA 0.047 4.520 4.480 -0.011 0.000 0.243 105 M C 1.957 178.135 176.300 -0.204 0.000 1.111 105 M CA 0.394 55.191 55.300 -0.838 0.000 1.070 105 M CB -0.327 30.870 32.600 -2.337 0.000 1.525 105 M HN 0.465 nan 8.290 nan 0.000 0.517 106 N N 1.200 119.941 118.700 0.069 0.000 2.519 106 N HA -0.086 4.647 4.740 -0.011 0.000 0.186 106 N C 1.583 177.147 175.510 0.091 0.000 1.062 106 N CA 1.056 54.270 53.050 0.272 0.000 0.910 106 N CB -0.045 38.568 38.487 0.210 0.000 0.958 106 N HN 0.364 nan 8.380 nan 0.000 0.445 107 A N 0.002 122.762 122.820 -0.100 0.000 2.121 107 A HA -0.092 4.221 4.320 -0.011 0.000 0.218 107 A C 0.574 177.925 177.584 -0.389 0.000 1.154 107 A CA 0.419 52.249 52.037 -0.344 0.000 0.679 107 A CB -0.187 18.402 19.000 -0.686 0.000 0.795 107 A HN 0.271 nan 8.150 nan 0.000 0.458 108 W N -0.216 121.079 121.300 -0.008 0.000 2.283 108 W HA 0.347 5.001 4.660 -0.011 0.000 0.317 108 W C 1.074 177.668 176.519 0.124 0.000 1.042 108 W CA -0.810 56.560 57.345 0.042 0.000 1.348 108 W CB 1.092 30.550 29.460 -0.004 0.000 1.216 108 W HN 0.025 nan 8.180 nan 0.000 0.404 109 V N 4.809 124.854 119.914 0.220 0.000 2.392 109 V HA -0.305 3.808 4.120 -0.011 0.000 0.249 109 V C 1.988 178.176 176.094 0.155 0.000 1.059 109 V CA 3.025 65.418 62.300 0.155 0.000 1.051 109 V CB -0.295 31.583 31.823 0.092 0.000 0.658 109 V HN 0.591 nan 8.190 nan 0.000 0.455 110 A N -1.369 121.566 122.820 0.192 0.000 1.969 110 A HA -0.218 4.096 4.320 -0.011 0.000 0.218 110 A C 1.910 179.579 177.584 0.143 0.000 1.169 110 A CA 1.617 53.732 52.037 0.131 0.000 0.635 110 A CB -0.962 18.137 19.000 0.163 0.000 0.810 110 A HN 0.867 nan 8.150 nan 0.000 0.445 111 W N 0.700 122.042 121.300 0.071 0.000 2.379 111 W HA -0.167 4.485 4.660 -0.012 0.000 0.307 111 W C 2.365 178.893 176.519 0.015 0.000 1.200 111 W CA 1.983 59.334 57.345 0.010 0.000 1.297 111 W CB -0.229 29.203 29.460 -0.047 0.000 1.140 111 W HN 0.279 nan 8.180 nan 0.000 0.507 112 R N 0.213 120.778 120.500 0.108 0.000 2.105 112 R HA -0.192 4.141 4.340 -0.011 0.000 0.239 112 R C 1.693 177.858 176.300 -0.225 0.000 1.135 112 R CA 2.009 58.029 56.100 -0.133 0.000 0.967 112 R CB -0.514 29.853 30.300 0.111 0.000 0.861 112 R HN 0.177 nan 8.270 nan 0.000 0.442 113 N N -0.295 118.324 118.700 -0.135 0.000 2.392 113 N HA 0.003 4.737 4.740 -0.011 0.000 0.177 113 N C 0.751 176.138 175.510 -0.205 0.000 1.066 113 N CA 0.750 53.711 53.050 -0.149 0.000 0.895 113 N CB 0.418 38.846 38.487 -0.098 0.000 0.988 113 N HN 0.276 nan 8.380 nan 0.000 0.457 114 R N -1.556 118.797 120.500 -0.244 0.000 2.544 114 R HA 0.334 4.667 4.340 -0.011 0.000 0.303 114 R C 0.726 176.936 176.300 -0.150 0.000 0.939 114 R CA 0.000 55.930 56.100 -0.284 0.000 1.102 114 R CB 0.512 30.445 30.300 -0.613 0.000 1.440 114 R HN 0.109 nan 8.270 nan 0.000 0.532 115 c N 0.376 118.820 118.600 -0.259 0.000 2.426 115 c HA 0.188 4.751 4.570 -0.011 0.000 0.436 115 c C 0.980 174.793 174.090 -0.462 0.000 1.380 115 c CA -0.420 55.760 56.329 -0.247 0.000 2.446 115 c CB 0.066 42.432 42.510 -0.238 0.000 2.794 115 c HN 0.260 nan 8.230 nan 0.000 0.559 116 K N 1.398 121.204 120.400 -0.990 0.000 2.504 116 K HA 0.253 4.566 4.320 -0.011 0.000 0.278 116 K C 1.117 177.504 176.600 -0.354 0.000 1.025 116 K CA 1.319 57.070 56.287 -0.893 0.000 1.093 116 K CB -0.278 31.522 32.500 -1.165 0.000 0.873 116 K HN 0.732 nan 8.250 nan 0.000 0.483 117 G N 2.552 111.247 108.800 -0.176 0.000 2.148 117 G HA2 -0.297 3.656 3.960 -0.011 0.000 0.254 117 G HA3 -0.297 3.656 3.960 -0.011 0.000 0.254 117 G C 0.144 175.021 174.900 -0.040 0.000 0.981 117 G CA 0.754 45.808 45.100 -0.077 0.000 0.670 117 G HN 0.860 nan 8.290 nan 0.000 0.528 118 T N -2.862 111.682 114.554 -0.017 0.000 2.937 118 T HA 0.572 4.915 4.350 -0.011 0.000 0.283 118 T C -0.221 174.527 174.700 0.080 0.000 1.012 118 T CA 0.097 62.219 62.100 0.037 0.000 0.997 118 T CB 2.108 71.019 68.868 0.072 0.000 1.136 118 T HN 0.018 nan 8.240 nan 0.000 0.551 119 D N 1.303 121.752 120.400 0.082 0.000 2.498 119 D HA 0.131 4.764 4.640 -0.011 0.000 0.229 119 D C 1.601 177.992 176.300 0.150 0.000 1.188 119 D CA -0.458 53.592 54.000 0.083 0.000 1.028 119 D CB -0.171 40.649 40.800 0.034 0.000 1.087 119 D HN 0.518 nan 8.370 nan 0.000 0.510 120 V N 1.638 121.685 119.914 0.222 0.000 2.970 120 V HA -0.177 3.936 4.120 -0.011 0.000 0.260 120 V C 2.028 178.323 176.094 0.335 0.000 1.100 120 V CA 1.339 63.875 62.300 0.393 0.000 1.122 120 V CB -0.833 31.195 31.823 0.340 0.000 0.721 120 V HN 0.418 nan 8.190 nan 0.000 0.483 121 Q N 1.196 121.107 119.800 0.186 0.000 2.291 121 Q HA -0.081 4.252 4.340 -0.011 0.000 0.206 121 Q C 2.151 178.208 176.000 0.096 0.000 0.976 121 Q CA 1.811 57.697 55.803 0.137 0.000 0.875 121 Q CB -0.497 28.293 28.738 0.086 0.000 0.927 121 Q HN 0.744 nan 8.270 nan 0.000 0.450 122 A N -0.261 122.571 122.820 0.020 0.000 2.024 122 A HA -0.178 4.135 4.320 -0.011 0.000 0.220 122 A C 1.393 178.866 177.584 -0.184 0.000 1.164 122 A CA 1.205 53.159 52.037 -0.137 0.000 0.643 122 A CB -1.055 17.775 19.000 -0.283 0.000 0.806 122 A HN 0.705 nan 8.150 nan 0.000 0.451 123 W N 0.107 121.442 121.300 0.058 0.000 2.525 123 W HA 0.047 4.699 4.660 -0.013 0.000 0.259 123 W C 1.604 178.153 176.519 0.050 0.000 1.253 123 W CA 0.864 58.247 57.345 0.063 0.000 1.262 123 W CB -0.155 29.351 29.460 0.077 0.000 1.122 123 W HN 0.515 nan 8.180 nan 0.000 0.607 124 I N -0.415 120.278 120.570 0.205 0.000 3.974 124 I HA 0.293 4.456 4.170 -0.011 0.000 0.334 124 I C 1.066 177.224 176.117 0.069 0.000 1.437 124 I CA -0.664 60.715 61.300 0.131 0.000 1.113 124 I CB -0.539 37.536 38.000 0.125 0.000 1.063 124 I HN -0.229 nan 8.210 nan 0.000 0.400 125 R N 1.655 122.179 120.500 0.039 0.000 2.640 125 R HA 0.268 4.601 4.340 -0.011 0.000 0.270 125 R C 0.943 177.251 176.300 0.013 0.000 1.024 125 R CA 0.692 56.797 56.100 0.010 0.000 1.085 125 R CB 0.027 30.311 30.300 -0.025 0.000 0.963 125 R HN 0.396 nan 8.270 nan 0.000 0.426 126 G N 1.744 110.550 108.800 0.010 0.000 2.196 126 G HA2 -0.350 3.604 3.960 -0.011 0.000 0.268 126 G HA3 -0.350 3.604 3.960 -0.011 0.000 0.268 126 G C 0.099 175.008 174.900 0.015 0.000 0.975 126 G CA 0.400 45.506 45.100 0.010 0.000 0.648 126 G HN 0.764 nan 8.290 nan 0.000 0.538 127 c N 0.122 118.735 118.600 0.021 0.000 2.536 127 c HA 0.626 5.190 4.570 -0.011 0.000 0.396 127 c C 1.154 175.253 174.090 0.016 0.000 1.279 127 c CA -0.771 55.570 56.329 0.021 0.000 2.148 127 c CB 0.915 43.440 42.510 0.026 0.000 2.584 127 c HN 0.557 nan 8.230 nan 0.000 0.579 128 R N 2.360 122.868 120.500 0.012 0.000 2.248 128 R HA 0.593 4.926 4.340 -0.011 0.000 0.337 128 R C -0.830 175.475 176.300 0.008 0.000 1.106 128 R CA 0.038 56.143 56.100 0.009 0.000 0.959 128 R CB -0.102 30.202 30.300 0.006 0.000 1.075 128 R HN 0.725 nan 8.270 nan 0.000 0.480 129 L N 0.000 121.229 121.223 0.010 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 129 L CA 0.000 54.845 54.840 0.008 0.000 0.813 129 L CB 0.000 42.069 42.059 0.016 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502