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 2ei5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQAVRLFQGY LWHPRALALD LKALLPGEVA GARLLWDEVP PPTPFFEDGT DATA SEQUENCE PTHTQRFYQL TLLVLTEEPP EALKPLAEEA AEALGEVLEG LPPEVGWLLL DATA SEQUENCE EDLRPL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 Q N 2.072 121.873 119.800 0.001 0.000 2.342 2 Q HA 0.907 5.217 4.340 -0.049 0.000 0.267 2 Q C -0.997 175.005 176.000 0.002 0.000 1.038 2 Q CA -0.374 55.430 55.803 0.002 0.000 0.832 2 Q CB 2.304 31.044 28.738 0.004 0.000 1.323 2 Q HN 0.762 nan 8.270 nan 0.000 0.448 3 A N 2.041 124.863 122.820 0.002 0.000 2.341 3 A HA 0.587 4.878 4.320 -0.049 0.000 0.326 3 A C -0.801 176.786 177.584 0.005 0.000 1.402 3 A CA -0.541 51.497 52.037 0.002 0.000 0.957 3 A CB 0.226 19.225 19.000 -0.001 0.000 1.151 3 A HN 0.480 nan 8.150 nan 0.000 0.533 4 V N 3.866 123.784 119.914 0.008 0.000 2.394 4 V HA 0.322 4.413 4.120 -0.049 0.000 0.282 4 V C 0.417 176.522 176.094 0.019 0.000 1.031 4 V CA -0.472 61.836 62.300 0.013 0.000 0.881 4 V CB 1.224 33.055 31.823 0.014 0.000 0.982 4 V HN 0.857 nan 8.190 nan 0.000 0.451 5 R N 5.351 125.867 120.500 0.027 0.000 2.204 5 R HA 0.517 4.828 4.340 -0.049 0.000 0.341 5 R C -1.032 175.305 176.300 0.061 0.000 1.035 5 R CA -0.338 55.786 56.100 0.040 0.000 0.887 5 R CB 0.707 31.033 30.300 0.044 0.000 1.114 5 R HN 0.598 nan 8.270 nan 0.000 0.473 6 L N 4.918 126.176 121.223 0.058 0.000 2.264 6 L HA 0.324 4.635 4.340 -0.049 0.000 0.287 6 L C -0.079 176.847 176.870 0.094 0.000 1.039 6 L CA -0.811 54.072 54.840 0.071 0.000 0.829 6 L CB 0.417 42.496 42.059 0.034 0.000 1.211 6 L HN 0.451 nan 8.230 nan 0.000 0.427 7 F N 3.400 123.346 119.950 -0.007 0.000 2.563 7 F HA 0.037 4.534 4.527 -0.050 0.000 0.363 7 F C 1.217 177.006 175.800 -0.018 0.000 1.123 7 F CA 0.488 58.474 58.000 -0.022 0.000 1.307 7 F CB 0.703 39.682 39.000 -0.034 0.000 1.115 7 F HN 0.519 nan 8.300 nan 0.000 0.592 8 Q N 3.872 123.129 119.800 -0.905 0.000 2.471 8 Q HA 0.386 4.697 4.340 -0.049 0.000 0.241 8 Q C 0.866 176.375 176.000 -0.817 0.000 0.886 8 Q CA 0.712 56.135 55.803 -0.633 0.000 0.953 8 Q CB 0.843 29.364 28.738 -0.363 0.000 1.108 8 Q HN 0.958 nan 8.270 nan 0.000 0.575 9 G N -0.602 107.356 108.800 -1.404 0.000 2.398 9 G HA2 0.229 4.159 3.960 -0.049 0.000 0.251 9 G HA3 0.229 4.159 3.960 -0.049 0.000 0.251 9 G C -1.952 172.689 174.900 -0.430 0.000 1.277 9 G CA -0.822 43.853 45.100 -0.708 0.000 0.927 9 G HN -0.006 nan 8.290 nan 0.000 0.477 10 Y N -0.796 119.702 120.300 0.329 0.000 2.570 10 Y HA 0.825 5.348 4.550 -0.046 0.000 0.345 10 Y C 0.081 176.285 175.900 0.506 0.000 1.014 10 Y CA -0.775 57.642 58.100 0.529 0.000 1.063 10 Y CB 2.417 41.332 38.460 0.758 0.000 1.272 10 Y HN 0.630 nan 8.280 nan 0.000 0.477 11 L N 2.651 124.278 121.223 0.675 0.000 2.388 11 L HA 0.792 5.102 4.340 -0.049 0.000 0.264 11 L C -1.991 175.161 176.870 0.469 0.000 0.998 11 L CA -0.464 54.575 54.840 0.332 0.000 0.817 11 L CB 2.084 44.230 42.059 0.146 0.000 1.338 11 L HN 0.883 nan 8.230 nan 0.000 0.414 12 W N 2.364 123.731 121.300 0.111 0.000 3.074 12 W HA 0.762 5.394 4.660 -0.046 0.000 0.332 12 W C -1.760 174.725 176.519 -0.058 0.000 1.253 12 W CA -0.782 56.441 57.345 -0.202 0.000 1.180 12 W CB 0.443 29.326 29.460 -0.962 0.000 1.445 12 W HN 0.827 nan 8.180 nan 0.000 0.573 13 H N -2.778 116.380 119.070 0.148 0.000 3.042 13 H HA 0.675 5.202 4.556 -0.047 0.000 0.346 13 H C -3.172 172.219 175.328 0.105 0.000 1.294 13 H CA -2.558 53.542 56.048 0.088 0.000 1.141 13 H CB 1.304 31.088 29.762 0.038 0.000 1.872 13 H HN 0.166 nan 8.280 nan 0.000 0.541 14 P HA 0.037 nan 4.420 nan 0.000 0.265 14 P C 0.647 178.090 177.300 0.239 0.000 1.193 14 P CA -0.011 63.199 63.100 0.184 0.000 0.765 14 P CB 0.755 32.535 31.700 0.133 0.000 0.823 15 R N 4.014 124.568 120.500 0.091 0.000 2.096 15 R HA -0.178 4.132 4.340 -0.049 0.000 0.235 15 R C 1.768 178.137 176.300 0.115 0.000 1.127 15 R CA 1.822 57.970 56.100 0.081 0.000 0.968 15 R CB -0.637 29.644 30.300 -0.032 0.000 0.861 15 R HN 0.532 nan 8.270 nan 0.000 0.440 16 A N 0.614 123.483 122.820 0.082 0.000 2.067 16 A HA -0.069 4.222 4.320 -0.049 0.000 0.219 16 A C 1.049 178.674 177.584 0.067 0.000 1.158 16 A CA 0.482 52.557 52.037 0.063 0.000 0.661 16 A CB -0.084 18.943 19.000 0.044 0.000 0.801 16 A HN 0.278 nan 8.150 nan 0.000 0.452 17 L N 0.876 122.157 121.223 0.096 0.000 2.352 17 L HA 0.554 4.865 4.340 -0.049 0.000 0.272 17 L C 0.511 177.374 176.870 -0.012 0.000 1.109 17 L CA -0.369 54.495 54.840 0.040 0.000 0.952 17 L CB 0.097 42.175 42.059 0.031 0.000 1.314 17 L HN 0.192 nan 8.230 nan 0.000 0.427 18 A N 6.322 129.139 122.820 -0.004 0.000 2.639 18 A HA 0.309 4.600 4.320 -0.049 0.000 0.295 18 A C 0.082 177.584 177.584 -0.136 0.000 1.443 18 A CA -0.102 51.923 52.037 -0.020 0.000 1.117 18 A CB -0.933 18.082 19.000 0.025 0.000 1.098 18 A HN 0.687 nan 8.150 nan 0.000 0.552 19 L N 1.464 122.476 121.223 -0.352 0.000 2.399 19 L HA 0.302 4.612 4.340 -0.049 0.000 0.266 19 L C 0.445 177.193 176.870 -0.203 0.000 1.114 19 L CA -0.684 53.949 54.840 -0.344 0.000 0.804 19 L CB 0.923 42.639 42.059 -0.571 0.000 1.146 19 L HN 0.527 nan 8.230 nan 0.000 0.451 20 D N 2.250 122.556 120.400 -0.158 0.000 2.485 20 D HA 0.191 4.801 4.640 -0.049 0.000 0.221 20 D C 0.965 177.168 176.300 -0.162 0.000 1.112 20 D CA -0.223 53.718 54.000 -0.099 0.000 0.911 20 D CB 1.000 41.764 40.800 -0.060 0.000 1.019 20 D HN 0.449 nan 8.370 nan 0.000 0.516 21 L N 2.632 123.719 121.223 -0.226 0.000 2.127 21 L HA -0.150 4.161 4.340 -0.049 0.000 0.211 21 L C 2.376 179.011 176.870 -0.391 0.000 1.089 21 L CA 0.853 55.419 54.840 -0.456 0.000 0.757 21 L CB -0.150 41.439 42.059 -0.782 0.000 0.899 21 L HN 0.264 nan 8.230 nan 0.000 0.434 22 K N 0.018 120.393 120.400 -0.040 0.000 2.209 22 K HA -0.135 4.155 4.320 -0.049 0.000 0.204 22 K C 2.026 178.636 176.600 0.017 0.000 1.048 22 K CA 1.338 57.719 56.287 0.155 0.000 0.940 22 K CB -0.047 32.579 32.500 0.211 0.000 0.729 22 K HN 0.320 nan 8.250 nan 0.000 0.451 23 A N 0.260 123.046 122.820 -0.058 0.000 2.095 23 A HA 0.017 4.308 4.320 -0.049 0.000 0.212 23 A C 1.838 179.353 177.584 -0.115 0.000 1.162 23 A CA 0.270 52.269 52.037 -0.064 0.000 0.753 23 A CB -0.010 18.957 19.000 -0.054 0.000 0.840 23 A HN 0.135 nan 8.150 nan 0.000 0.468 24 L N -0.316 120.793 121.223 -0.189 0.000 2.095 24 L HA 0.272 4.582 4.340 -0.049 0.000 0.204 24 L C 0.573 177.289 176.870 -0.258 0.000 1.080 24 L CA 1.276 55.981 54.840 -0.225 0.000 0.759 24 L CB -0.155 41.735 42.059 -0.282 0.000 0.914 24 L HN 0.291 nan 8.230 nan 0.000 0.439 25 L N 0.822 121.826 121.223 -0.365 0.000 2.343 25 L HA 0.402 4.712 4.340 -0.049 0.000 0.275 25 L C -2.031 174.748 176.870 -0.153 0.000 1.056 25 L CA -2.013 52.610 54.840 -0.362 0.000 0.804 25 L CB 0.750 42.373 42.059 -0.728 0.000 1.203 25 L HN 0.008 nan 8.230 nan 0.000 0.440 26 P HA 0.111 nan 4.420 nan 0.000 0.277 26 P C 0.353 177.724 177.300 0.119 0.000 1.240 26 P CA -0.398 62.707 63.100 0.008 0.000 0.798 26 P CB 1.351 33.037 31.700 -0.024 0.000 0.979 27 G N 1.376 110.244 108.800 0.114 0.000 2.421 27 G HA2 -0.052 3.879 3.960 -0.049 0.000 0.217 27 G HA3 -0.052 3.879 3.960 -0.049 0.000 0.217 27 G C 0.391 175.340 174.900 0.081 0.000 1.143 27 G CA 0.347 45.524 45.100 0.129 0.000 0.784 27 G HN 0.592 nan 8.290 nan 0.000 0.541 28 E N -1.415 118.813 120.200 0.047 0.000 2.393 28 E HA 0.589 4.910 4.350 -0.049 0.000 0.273 28 E C -1.725 174.879 176.600 0.006 0.000 0.918 28 E CA -0.770 55.643 56.400 0.023 0.000 0.773 28 E CB 3.080 32.785 29.700 0.008 0.000 1.275 28 E HN -0.101 nan 8.360 nan 0.000 0.451 29 V N 1.171 121.083 119.914 -0.004 0.000 2.612 29 V HA 0.403 4.493 4.120 -0.049 0.000 0.301 29 V C -0.015 176.067 176.094 -0.021 0.000 1.059 29 V CA -0.123 62.164 62.300 -0.022 0.000 0.886 29 V CB 1.294 33.095 31.823 -0.035 0.000 1.007 29 V HN 0.973 nan 8.190 nan 0.000 0.426 30 A N 3.714 126.520 122.820 -0.022 0.000 2.799 30 A HA 0.051 4.341 4.320 -0.049 0.000 0.287 30 A C 1.811 179.387 177.584 -0.013 0.000 1.484 30 A CA 1.587 53.613 52.037 -0.019 0.000 0.813 30 A CB -1.513 17.474 19.000 -0.021 0.000 1.009 30 A HN 2.766 nan 8.150 nan 0.000 0.545 31 G N -3.416 105.377 108.800 -0.011 0.000 2.179 31 G HA2 0.213 4.144 3.960 -0.049 0.000 0.260 31 G HA3 0.213 4.144 3.960 -0.049 0.000 0.260 31 G C 0.668 175.564 174.900 -0.007 0.000 0.977 31 G CA 1.248 46.343 45.100 -0.008 0.000 0.641 31 G HN 2.583 nan 8.290 nan 0.000 0.533 32 A N 0.091 122.906 122.820 -0.007 0.000 2.324 32 A HA 0.826 5.117 4.320 -0.049 0.000 0.330 32 A C 0.509 178.091 177.584 -0.002 0.000 1.165 32 A CA -0.520 51.514 52.037 -0.006 0.000 0.813 32 A CB 0.769 19.765 19.000 -0.007 0.000 1.197 32 A HN 0.394 nan 8.150 nan 0.000 0.484 33 R N 0.504 121.001 120.500 -0.004 0.000 2.537 33 R HA 0.208 4.519 4.340 -0.049 0.000 0.280 33 R C -0.830 175.476 176.300 0.009 0.000 1.058 33 R CA -0.358 55.739 56.100 -0.004 0.000 1.057 33 R CB 0.511 30.796 30.300 -0.024 0.000 0.973 33 R HN 0.553 nan 8.270 nan 0.000 0.438 34 L N 5.330 126.579 121.223 0.043 0.000 2.264 34 L HA 0.359 4.669 4.340 -0.049 0.000 0.289 34 L C -1.121 175.805 176.870 0.093 0.000 1.044 34 L CA 0.038 54.940 54.840 0.103 0.000 0.807 34 L CB 0.873 43.039 42.059 0.178 0.000 1.192 34 L HN 0.442 nan 8.230 nan 0.000 0.425 35 L N 5.257 126.519 121.223 0.065 0.000 2.334 35 L HA 0.625 4.936 4.340 -0.049 0.000 0.276 35 L C -1.296 175.669 176.870 0.158 0.000 1.014 35 L CA -0.675 54.130 54.840 -0.059 0.000 0.815 35 L CB 1.567 43.588 42.059 -0.063 0.000 1.268 35 L HN 0.805 nan 8.230 nan 0.000 0.428 36 W N 1.132 122.467 121.300 0.058 0.000 2.957 36 W HA 0.666 5.295 4.660 -0.052 0.000 0.336 36 W C -1.553 175.081 176.519 0.191 0.000 1.087 36 W CA -0.709 56.706 57.345 0.115 0.000 1.235 36 W CB 0.978 30.466 29.460 0.046 0.000 1.399 36 W HN 0.216 nan 8.180 nan 0.000 0.480 37 D N 2.508 123.178 120.400 0.450 0.000 2.787 37 D HA 0.103 4.714 4.640 -0.049 0.000 0.246 37 D C -1.112 175.456 176.300 0.448 0.000 1.150 37 D CA -0.797 53.420 54.000 0.363 0.000 0.864 37 D CB 2.634 43.559 40.800 0.209 0.000 1.481 37 D HN 0.678 nan 8.370 nan 0.000 0.509 38 E N 1.618 122.043 120.200 0.376 0.000 2.324 38 E HA 0.316 4.637 4.350 -0.049 0.000 0.271 38 E C -0.537 176.103 176.600 0.065 0.000 1.028 38 E CA -0.420 56.006 56.400 0.043 0.000 0.890 38 E CB 0.773 30.453 29.700 -0.033 0.000 1.004 38 E HN 0.329 nan 8.360 nan 0.000 0.431 39 V N 1.136 121.083 119.914 0.055 0.000 3.181 39 V HA 0.639 4.729 4.120 -0.049 0.000 0.308 39 V C -2.729 173.377 176.094 0.021 0.000 1.214 39 V CA -2.379 59.965 62.300 0.074 0.000 1.053 39 V CB 1.216 33.133 31.823 0.156 0.000 1.069 39 V HN 0.595 nan 8.190 nan 0.000 0.441 40 P HA 0.401 nan 4.420 nan 0.000 0.270 40 P C -2.735 174.390 177.300 -0.291 0.000 1.223 40 P CA -0.914 62.111 63.100 -0.124 0.000 0.785 40 P CB -0.374 31.247 31.700 -0.131 0.000 0.923 41 P HA 0.028 nan 4.420 nan 0.000 0.268 41 P C -1.569 175.216 177.300 -0.859 0.000 1.208 41 P CA -0.767 61.621 63.100 -1.187 0.000 0.777 41 P CB -0.404 30.535 31.700 -1.269 0.000 0.875 42 P HA -0.038 nan 4.420 nan 0.000 0.229 42 P C 0.170 177.192 177.300 -0.463 0.000 1.160 42 P CA 1.306 64.040 63.100 -0.610 0.000 0.777 42 P CB 0.528 31.845 31.700 -0.639 0.000 0.814 43 T N -0.644 113.560 114.554 -0.584 0.000 2.889 43 T HA 0.363 4.684 4.350 -0.049 0.000 0.315 43 T C -2.448 171.903 174.700 -0.582 0.000 1.291 43 T CA -1.744 60.086 62.100 -0.451 0.000 1.028 43 T CB 1.951 70.623 68.868 -0.328 0.000 1.235 43 T HN -0.261 nan 8.240 nan 0.000 0.491 44 P HA 0.171 nan 4.420 nan 0.000 0.229 44 P C -0.303 176.338 177.300 -1.097 0.000 1.160 44 P CA 0.523 63.112 63.100 -0.851 0.000 0.777 44 P CB 0.080 31.210 31.700 -0.950 0.000 0.814 45 F N -1.653 118.114 119.950 -0.306 0.000 2.576 45 F HA 0.409 4.908 4.527 -0.046 0.000 0.313 45 F C 0.642 176.268 175.800 -0.290 0.000 1.078 45 F CA -1.384 56.464 58.000 -0.252 0.000 0.921 45 F CB 0.603 39.538 39.000 -0.107 0.000 1.232 45 F HN -0.329 nan 8.300 nan 0.000 0.459 46 F N 1.013 121.032 119.950 0.115 0.000 2.399 46 F HA 0.220 4.718 4.527 -0.048 0.000 0.313 46 F C 1.739 177.567 175.800 0.047 0.000 1.202 46 F CA -0.186 57.829 58.000 0.025 0.000 1.192 46 F CB 0.511 39.527 39.000 0.027 0.000 1.256 46 F HN 0.484 nan 8.300 nan 0.000 0.558 47 E N 0.534 120.889 120.200 0.259 0.000 2.510 47 E HA -0.157 4.164 4.350 -0.049 0.000 0.202 47 E C 0.506 177.174 176.600 0.113 0.000 1.072 47 E CA 0.983 57.469 56.400 0.143 0.000 0.883 47 E CB -0.635 29.135 29.700 0.117 0.000 0.818 47 E HN 0.632 nan 8.360 nan 0.000 0.548 48 D N -2.538 117.952 120.400 0.149 0.000 2.479 48 D HA 0.232 4.843 4.640 -0.049 0.000 0.218 48 D C 1.203 177.552 176.300 0.081 0.000 1.177 48 D CA 0.394 54.448 54.000 0.090 0.000 0.830 48 D CB 0.677 41.517 40.800 0.066 0.000 1.014 48 D HN 0.025 nan 8.370 nan 0.000 0.503 49 G N 0.718 109.576 108.800 0.096 0.000 2.299 49 G HA2 -0.328 3.603 3.960 -0.049 0.000 0.237 49 G HA3 -0.328 3.603 3.960 -0.049 0.000 0.237 49 G C 0.676 175.650 174.900 0.123 0.000 1.027 49 G CA 0.363 45.469 45.100 0.010 0.000 0.619 49 G HN 0.814 nan 8.290 nan 0.000 0.513 50 T N 1.702 116.399 114.554 0.239 0.000 2.916 50 T HA 0.523 4.844 4.350 -0.049 0.000 0.303 50 T C -1.802 173.176 174.700 0.463 0.000 1.025 50 T CA -0.595 61.695 62.100 0.317 0.000 1.142 50 T CB 1.801 70.842 68.868 0.287 0.000 0.947 50 T HN 0.375 nan 8.240 nan 0.000 0.544 51 P HA 0.085 nan 4.420 nan 0.000 0.268 51 P C 1.187 178.519 177.300 0.053 0.000 1.204 51 P CA -0.257 62.970 63.100 0.212 0.000 0.768 51 P CB 0.736 32.550 31.700 0.189 0.000 0.842 52 T N -1.020 113.329 114.554 -0.341 0.000 3.035 52 T HA -0.177 4.143 4.350 -0.049 0.000 0.268 52 T C 1.590 176.293 174.700 0.005 0.000 1.109 52 T CA 1.019 62.821 62.100 -0.497 0.000 1.119 52 T CB -1.089 67.243 68.868 -0.893 0.000 0.900 52 T HN 0.452 nan 8.240 nan 0.000 0.503 53 H N 2.504 121.517 119.070 -0.095 0.000 2.489 53 H HA -0.065 4.486 4.556 -0.010 0.000 0.295 53 H C 2.161 177.529 175.328 0.066 0.000 1.082 53 H CA 1.806 57.841 56.048 -0.023 0.000 1.295 53 H CB -0.731 28.996 29.762 -0.058 0.000 1.380 53 H HN 0.569 nan 8.280 nan 0.000 0.548 54 T N -2.110 112.450 114.554 0.010 0.000 3.098 54 T HA -0.035 4.286 4.350 -0.049 0.000 0.266 54 T C 0.631 175.337 174.700 0.011 0.000 1.145 54 T CA 0.250 62.339 62.100 -0.019 0.000 1.092 54 T CB 0.053 68.992 68.868 0.117 0.000 0.908 54 T HN 0.230 nan 8.240 nan 0.000 0.526 55 Q N 0.482 120.319 119.800 0.062 0.000 2.445 55 Q HA 0.562 4.873 4.340 -0.049 0.000 0.281 55 Q C -0.730 175.215 176.000 -0.093 0.000 1.101 55 Q CA -0.789 55.008 55.803 -0.010 0.000 0.833 55 Q CB 2.017 30.744 28.738 -0.018 0.000 1.416 55 Q HN 0.338 nan 8.270 nan 0.000 0.451 56 R N 0.483 120.810 120.500 -0.289 0.000 2.387 56 R HA 0.533 4.843 4.340 -0.049 0.000 0.314 56 R C -0.763 175.295 176.300 -0.403 0.000 0.958 56 R CA -0.271 55.652 56.100 -0.295 0.000 0.846 56 R CB 0.952 31.034 30.300 -0.363 0.000 1.147 56 R HN 0.361 nan 8.270 nan 0.000 0.447 57 F N 2.094 121.883 119.950 -0.269 0.000 2.425 57 F HA 0.428 4.923 4.527 -0.054 0.000 0.331 57 F C -0.302 175.367 175.800 -0.219 0.000 1.085 57 F CA -0.516 57.449 58.000 -0.059 0.000 1.028 57 F CB 1.188 40.156 39.000 -0.054 0.000 1.177 57 F HN 0.339 nan 8.300 nan 0.000 0.487 58 Y N 0.421 121.042 120.300 0.534 0.000 2.406 58 Y HA 0.325 4.849 4.550 -0.043 0.000 0.340 58 Y C -0.649 175.599 175.900 0.580 0.000 0.975 58 Y CA -1.317 57.069 58.100 0.477 0.000 1.056 58 Y CB 1.734 40.405 38.460 0.352 0.000 1.210 58 Y HN 0.474 nan 8.280 nan 0.000 0.448 59 Q N 3.068 123.242 119.800 0.624 0.000 2.261 59 Q HA 0.666 4.976 4.340 -0.049 0.000 0.252 59 Q C -1.372 174.826 176.000 0.329 0.000 0.915 59 Q CA -0.657 55.402 55.803 0.427 0.000 0.915 59 Q CB 1.591 30.580 28.738 0.419 0.000 1.204 59 Q HN 0.636 nan 8.270 nan 0.000 0.421 60 L N 2.376 123.656 121.223 0.095 0.000 2.317 60 L HA 0.592 4.903 4.340 -0.049 0.000 0.281 60 L C -0.430 176.400 176.870 -0.068 0.000 1.024 60 L CA -0.593 54.268 54.840 0.035 0.000 0.810 60 L CB 1.958 43.976 42.059 -0.067 0.000 1.240 60 L HN 0.772 nan 8.230 nan 0.000 0.427 61 T N 3.485 118.065 114.554 0.044 0.000 2.912 61 T HA 0.537 4.858 4.350 -0.049 0.000 0.299 61 T C -0.560 174.154 174.700 0.023 0.000 1.052 61 T CA -0.531 61.593 62.100 0.041 0.000 0.996 61 T CB 1.981 70.914 68.868 0.109 0.000 1.070 61 T HN 0.296 nan 8.240 nan 0.000 0.465 62 L N 3.007 124.233 121.223 0.005 0.000 2.287 62 L HA 0.528 4.839 4.340 -0.049 0.000 0.287 62 L C -0.806 176.070 176.870 0.009 0.000 1.022 62 L CA -1.057 53.784 54.840 0.001 0.000 0.814 62 L CB 1.436 43.486 42.059 -0.015 0.000 1.217 62 L HN 0.387 nan 8.230 nan 0.000 0.420 63 L N 5.793 127.019 121.223 0.004 0.000 2.268 63 L HA 0.388 4.699 4.340 -0.049 0.000 0.289 63 L C -0.492 176.378 176.870 -0.000 0.000 1.064 63 L CA -0.031 54.810 54.840 0.002 0.000 0.824 63 L CB 1.190 43.244 42.059 -0.007 0.000 1.202 63 L HN 0.224 nan 8.230 nan 0.000 0.433 64 V N 6.642 126.558 119.914 0.003 0.000 2.398 64 V HA 0.353 4.443 4.120 -0.049 0.000 0.286 64 V C 0.208 176.302 176.094 0.001 0.000 1.026 64 V CA -0.657 61.644 62.300 0.001 0.000 0.868 64 V CB 1.535 33.359 31.823 0.003 0.000 0.982 64 V HN 0.533 nan 8.190 nan 0.000 0.443 65 L N 4.955 126.177 121.223 -0.001 0.000 2.268 65 L HA 0.571 4.882 4.340 -0.049 0.000 0.289 65 L C 0.263 177.133 176.870 -0.001 0.000 1.064 65 L CA 0.402 55.241 54.840 -0.001 0.000 0.824 65 L CB 1.210 43.267 42.059 -0.003 0.000 1.202 65 L HN 0.797 nan 8.230 nan 0.000 0.433 66 T N 1.005 115.559 114.554 0.001 0.000 2.864 66 T HA 0.321 4.642 4.350 -0.049 0.000 0.299 66 T C 0.125 174.826 174.700 0.002 0.000 1.166 66 T CA -0.444 61.656 62.100 0.001 0.000 1.007 66 T CB 1.747 70.616 68.868 0.003 0.000 1.219 66 T HN 0.676 nan 8.240 nan 0.000 0.506 67 E N 0.525 120.726 120.200 0.002 0.000 2.538 67 E HA 0.175 4.495 4.350 -0.049 0.000 0.207 67 E C -0.295 176.307 176.600 0.003 0.000 1.002 67 E CA -0.272 56.129 56.400 0.002 0.000 0.952 67 E CB 0.641 30.342 29.700 0.001 0.000 1.031 67 E HN 0.456 nan 8.360 nan 0.000 0.476 68 E N 2.498 122.700 120.200 0.003 0.000 2.277 68 E HA 0.229 4.549 4.350 -0.049 0.000 0.274 68 E C -2.109 174.494 176.600 0.006 0.000 1.022 68 E CA -2.081 54.322 56.400 0.004 0.000 0.853 68 E CB 0.885 30.588 29.700 0.004 0.000 1.086 68 E HN 0.030 nan 8.360 nan 0.000 0.397 69 P HA 0.197 nan 4.420 nan 0.000 0.276 69 P C -2.153 175.152 177.300 0.009 0.000 1.252 69 P CA -1.456 61.648 63.100 0.007 0.000 0.802 69 P CB 0.359 32.063 31.700 0.007 0.000 1.035 70 P HA -0.236 nan 4.420 nan 0.000 0.217 70 P C 1.595 178.902 177.300 0.013 0.000 1.162 70 P CA 1.816 64.924 63.100 0.013 0.000 0.901 70 P CB -0.031 31.677 31.700 0.014 0.000 0.793 71 E N -0.816 119.391 120.200 0.012 0.000 2.110 71 E HA -0.163 4.158 4.350 -0.049 0.000 0.193 71 E C 1.788 178.393 176.600 0.010 0.000 0.988 71 E CA 1.183 57.590 56.400 0.011 0.000 0.804 71 E CB -0.479 29.227 29.700 0.010 0.000 0.745 71 E HN 0.118 nan 8.360 nan 0.000 0.458 72 A N 0.311 123.136 122.820 0.008 0.000 2.169 72 A HA 0.009 4.300 4.320 -0.049 0.000 0.212 72 A C 1.838 179.426 177.584 0.007 0.000 1.153 72 A CA 0.235 52.277 52.037 0.007 0.000 0.756 72 A CB -0.104 18.899 19.000 0.006 0.000 0.813 72 A HN 0.339 nan 8.150 nan 0.000 0.471 73 L N -0.426 120.802 121.223 0.008 0.000 2.509 73 L HA 0.118 4.428 4.340 -0.049 0.000 0.222 73 L C 1.977 178.852 176.870 0.008 0.000 1.123 73 L CA 1.423 56.267 54.840 0.008 0.000 0.856 73 L CB -0.450 41.614 42.059 0.009 0.000 0.985 73 L HN 0.430 nan 8.230 nan 0.000 0.456 74 K N 0.321 120.727 120.400 0.010 0.000 2.032 74 K HA -0.220 4.070 4.320 -0.049 0.000 0.218 74 K C -0.561 176.044 176.600 0.008 0.000 1.054 74 K CA 2.342 58.636 56.287 0.011 0.000 0.941 74 K CB -1.153 31.354 32.500 0.012 0.000 0.720 74 K HN 0.243 nan 8.250 nan 0.000 0.449 75 P HA -0.201 nan 4.420 nan 0.000 0.213 75 P C 1.537 178.838 177.300 0.002 0.000 1.170 75 P CA 1.345 64.448 63.100 0.004 0.000 0.902 75 P CB -0.071 31.631 31.700 0.004 0.000 0.789 76 L N -1.215 120.009 121.223 0.001 0.000 2.046 76 L HA -0.167 4.144 4.340 -0.049 0.000 0.208 76 L C 2.187 179.056 176.870 -0.003 0.000 1.077 76 L CA 1.854 56.694 54.840 -0.001 0.000 0.747 76 L CB -0.877 41.181 42.059 -0.001 0.000 0.896 76 L HN -0.086 nan 8.230 nan 0.000 0.432 77 A N -0.189 122.632 122.820 0.001 0.000 1.883 77 A HA -0.265 4.026 4.320 -0.049 0.000 0.217 77 A C 2.074 179.657 177.584 -0.003 0.000 1.186 77 A CA 1.991 54.028 52.037 0.001 0.000 0.624 77 A CB -0.632 18.373 19.000 0.008 0.000 0.822 77 A HN 0.611 nan 8.150 nan 0.000 0.444 78 E N -0.783 119.417 120.200 0.001 0.000 2.051 78 E HA -0.219 4.102 4.350 -0.049 0.000 0.192 78 E C 2.135 178.731 176.600 -0.007 0.000 0.991 78 E CA 1.144 57.544 56.400 0.000 0.000 0.799 78 E CB -0.193 29.510 29.700 0.005 0.000 0.748 78 E HN 0.792 nan 8.360 nan 0.000 0.449 79 E N 0.779 120.975 120.200 -0.007 0.000 2.058 79 E HA -0.243 4.077 4.350 -0.049 0.000 0.194 79 E C 2.077 178.665 176.600 -0.020 0.000 0.997 79 E CA 1.172 57.565 56.400 -0.012 0.000 0.801 79 E CB -0.081 29.613 29.700 -0.009 0.000 0.746 79 E HN 0.201 nan 8.360 nan 0.000 0.450 80 A N 1.229 124.037 122.820 -0.020 0.000 1.902 80 A HA -0.097 4.194 4.320 -0.049 0.000 0.217 80 A C 2.404 179.962 177.584 -0.043 0.000 1.181 80 A CA 2.008 54.028 52.037 -0.029 0.000 0.623 80 A CB -0.761 18.225 19.000 -0.023 0.000 0.818 80 A HN 0.427 nan 8.150 nan 0.000 0.443 81 A N -0.747 122.049 122.820 -0.040 0.000 1.930 81 A HA -0.147 4.144 4.320 -0.049 0.000 0.217 81 A C 2.070 179.618 177.584 -0.059 0.000 1.175 81 A CA 1.749 53.753 52.037 -0.055 0.000 0.627 81 A CB -0.412 18.565 19.000 -0.038 0.000 0.815 81 A HN 0.512 nan 8.150 nan 0.000 0.443 82 E N 0.557 120.733 120.200 -0.040 0.000 2.072 82 E HA -0.137 4.184 4.350 -0.049 0.000 0.191 82 E C 2.179 178.744 176.600 -0.057 0.000 0.985 82 E CA 1.275 57.654 56.400 -0.036 0.000 0.801 82 E CB -0.340 29.349 29.700 -0.019 0.000 0.750 82 E HN 0.457 nan 8.360 nan 0.000 0.452 83 A N 1.297 124.082 122.820 -0.058 0.000 1.902 83 A HA -0.170 4.121 4.320 -0.049 0.000 0.217 83 A C 2.244 179.765 177.584 -0.104 0.000 1.181 83 A CA 1.465 53.462 52.037 -0.067 0.000 0.623 83 A CB -0.663 18.305 19.000 -0.053 0.000 0.818 83 A HN 0.346 nan 8.150 nan 0.000 0.443 84 L N 0.174 121.324 121.223 -0.122 0.000 2.093 84 L HA 0.025 4.335 4.340 -0.049 0.000 0.208 84 L C 2.310 179.016 176.870 -0.273 0.000 1.085 84 L CA 2.167 56.898 54.840 -0.181 0.000 0.755 84 L CB -1.091 40.865 42.059 -0.172 0.000 0.904 84 L HN 0.280 nan 8.230 nan 0.000 0.435 85 G N -0.938 107.724 108.800 -0.230 0.000 2.440 85 G HA2 -0.264 3.667 3.960 -0.049 0.000 0.218 85 G HA3 -0.264 3.667 3.960 -0.049 0.000 0.218 85 G C 1.443 176.189 174.900 -0.256 0.000 1.154 85 G CA 0.843 45.775 45.100 -0.280 0.000 0.767 85 G HN 0.547 nan 8.290 nan 0.000 0.552 86 E N -0.102 120.007 120.200 -0.153 0.000 2.106 86 E HA -0.069 4.251 4.350 -0.049 0.000 0.192 86 E C 2.736 179.247 176.600 -0.148 0.000 0.984 86 E CA 0.780 57.115 56.400 -0.108 0.000 0.806 86 E CB -0.101 29.557 29.700 -0.070 0.000 0.750 86 E HN 0.315 nan 8.360 nan 0.000 0.458 87 V N 1.696 121.493 119.914 -0.194 0.000 2.295 87 V HA -0.263 3.828 4.120 -0.049 0.000 0.246 87 V C 2.289 178.214 176.094 -0.280 0.000 1.049 87 V CA 1.543 63.720 62.300 -0.206 0.000 1.024 87 V CB -0.436 31.262 31.823 -0.208 0.000 0.648 87 V HN 0.289 nan 8.190 nan 0.000 0.447 88 L N -0.441 120.492 121.223 -0.482 0.000 2.141 88 L HA -0.132 4.179 4.340 -0.049 0.000 0.209 88 L C 2.444 179.132 176.870 -0.302 0.000 1.094 88 L CA 1.339 55.745 54.840 -0.724 0.000 0.763 88 L CB -0.740 40.262 42.059 -1.762 0.000 0.908 88 L HN 0.408 nan 8.230 nan 0.000 0.437 89 E N 0.421 120.541 120.200 -0.133 0.000 2.265 89 E HA -0.130 4.190 4.350 -0.049 0.000 0.196 89 E C 1.982 178.625 176.600 0.072 0.000 0.996 89 E CA 0.854 57.349 56.400 0.157 0.000 0.832 89 E CB -0.111 29.657 29.700 0.114 0.000 0.756 89 E HN 0.542 nan 8.360 nan 0.000 0.491 90 G N 0.485 109.272 108.800 -0.021 0.000 2.985 90 G HA2 0.116 4.047 3.960 -0.049 0.000 0.209 90 G HA3 0.116 4.047 3.960 -0.049 0.000 0.209 90 G C 0.505 175.386 174.900 -0.032 0.000 1.165 90 G CA -0.215 44.868 45.100 -0.028 0.000 0.776 90 G HN -0.022 nan 8.290 nan 0.000 0.541 91 L N 0.572 121.785 121.223 -0.016 0.000 2.379 91 L HA 0.364 4.675 4.340 -0.049 0.000 0.269 91 L C -2.050 174.826 176.870 0.010 0.000 1.084 91 L CA -2.043 52.782 54.840 -0.026 0.000 0.802 91 L CB 1.363 43.392 42.059 -0.052 0.000 1.175 91 L HN -0.129 nan 8.230 nan 0.000 0.448 92 P HA 0.040 nan 4.420 nan 0.000 0.267 92 P C -1.952 175.335 177.300 -0.022 0.000 1.200 92 P CA -0.927 62.158 63.100 -0.025 0.000 0.772 92 P CB 0.075 31.748 31.700 -0.044 0.000 0.855 93 P HA -0.181 nan 4.420 nan 0.000 0.221 93 P C 0.781 178.034 177.300 -0.078 0.000 1.145 93 P CA 1.366 64.430 63.100 -0.060 0.000 0.795 93 P CB 0.254 31.920 31.700 -0.056 0.000 0.775 94 E N -0.188 119.978 120.200 -0.056 0.000 2.204 94 E HA -0.052 4.268 4.350 -0.049 0.000 0.195 94 E C 0.603 177.167 176.600 -0.059 0.000 0.990 94 E CA 0.498 56.871 56.400 -0.045 0.000 0.821 94 E CB -0.618 29.062 29.700 -0.032 0.000 0.750 94 E HN 0.132 nan 8.360 nan 0.000 0.477 95 V N 1.416 121.281 119.914 -0.082 0.000 2.372 95 V HA 0.378 4.469 4.120 -0.049 0.000 0.261 95 V C 0.702 176.639 176.094 -0.262 0.000 1.055 95 V CA -0.263 61.968 62.300 -0.116 0.000 0.930 95 V CB 0.713 32.497 31.823 -0.064 0.000 1.031 95 V HN 0.144 nan 8.190 nan 0.000 0.479 96 G N 5.511 113.904 108.800 -0.679 0.000 2.476 96 G HA2 0.667 4.598 3.960 -0.049 0.000 0.286 96 G HA3 0.667 4.598 3.960 -0.049 0.000 0.286 96 G C -0.777 173.167 174.900 -1.595 0.000 1.177 96 G CA -0.454 43.896 45.100 -1.250 0.000 0.870 96 G HN 0.856 nan 8.290 nan 0.000 0.528 97 W N 0.306 120.802 121.300 -1.341 0.000 3.153 97 W HA 0.530 5.160 4.660 -0.051 0.000 0.316 97 W C -2.257 174.204 176.519 -0.097 0.000 1.255 97 W CA -1.424 55.476 57.345 -0.742 0.000 1.192 97 W CB 0.877 30.131 29.460 -0.344 0.000 1.400 97 W HN 0.747 nan 8.180 nan 0.000 0.568 98 L N 0.823 122.419 121.223 0.621 0.000 2.464 98 L HA 0.808 5.118 4.340 -0.049 0.000 0.266 98 L C -1.785 175.382 176.870 0.496 0.000 0.965 98 L CA -1.075 54.107 54.840 0.569 0.000 0.833 98 L CB 1.765 44.191 42.059 0.611 0.000 1.296 98 L HN 0.454 nan 8.230 nan 0.000 0.405 99 L N 3.801 125.271 121.223 0.412 0.000 2.346 99 L HA 0.418 4.728 4.340 -0.049 0.000 0.276 99 L C 0.992 177.960 176.870 0.163 0.000 1.006 99 L CA -0.922 54.042 54.840 0.206 0.000 0.817 99 L CB 2.099 44.245 42.059 0.146 0.000 1.272 99 L HN 0.719 nan 8.230 nan 0.000 0.421 100 L N 1.946 123.221 121.223 0.087 0.000 2.081 100 L HA -0.214 4.097 4.340 -0.049 0.000 0.212 100 L C 2.466 179.394 176.870 0.096 0.000 1.080 100 L CA 2.120 57.026 54.840 0.110 0.000 0.754 100 L CB -0.713 41.403 42.059 0.095 0.000 0.893 100 L HN 0.832 nan 8.230 nan 0.000 0.433 101 E N -1.086 119.155 120.200 0.069 0.000 2.273 101 E HA -0.235 4.085 4.350 -0.049 0.000 0.198 101 E C 0.910 177.560 176.600 0.083 0.000 1.002 101 E CA 1.458 57.897 56.400 0.064 0.000 0.828 101 E CB -0.192 29.533 29.700 0.042 0.000 0.747 101 E HN 0.471 nan 8.360 nan 0.000 0.491 102 D N 0.241 120.709 120.400 0.113 0.000 2.360 102 D HA 0.084 4.695 4.640 -0.049 0.000 0.210 102 D C 0.244 176.607 176.300 0.104 0.000 1.047 102 D CA -0.095 53.973 54.000 0.114 0.000 0.854 102 D CB 0.230 41.118 40.800 0.147 0.000 0.936 102 D HN 0.142 nan 8.370 nan 0.000 0.514 103 L N 1.443 122.733 121.223 0.112 0.000 2.417 103 L HA 0.192 4.502 4.340 -0.049 0.000 0.268 103 L C 0.081 177.000 176.870 0.083 0.000 1.158 103 L CA 0.210 55.114 54.840 0.106 0.000 0.819 103 L CB 0.578 42.713 42.059 0.126 0.000 1.112 103 L HN -0.286 nan 8.230 nan 0.000 0.458 104 R N 4.702 125.246 120.500 0.073 0.000 2.564 104 R HA 0.380 4.690 4.340 -0.049 0.000 0.282 104 R C -2.301 174.033 176.300 0.056 0.000 1.573 104 R CA -1.453 54.682 56.100 0.059 0.000 1.588 104 R CB -0.068 30.262 30.300 0.050 0.000 1.154 104 R HN 0.576 nan 8.270 nan 0.000 0.606 105 P HA 0.178 nan 4.420 nan 0.000 0.272 105 P C 0.107 177.432 177.300 0.042 0.000 1.230 105 P CA -0.351 62.782 63.100 0.054 0.000 0.788 105 P CB 1.285 33.021 31.700 0.059 0.000 0.949 106 L N 0.000 121.245 121.223 0.037 0.000 2.949 106 L HA 0.000 4.310 4.340 -0.049 0.000 0.249 106 L CA 0.000 54.858 54.840 0.030 0.000 0.813 106 L CB 0.000 42.075 42.059 0.026 0.000 0.961 106 L HN 0.000 nan 8.230 nan 0.000 0.502