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 1wsh_1_C DATA FIRST_RESID 2 DATA SEQUENCE LKQVEIFTDG SCLGNPGPGG YGAILRYRGR EKTFSAGYTR TTNNRMALMA DATA SEQUENCE AIVALEALKE HCEVILSTDS QYVRQGITQW IHNWKARGWK TADKKPVKNV DATA SEQUENCE DLWQRLDAAL GQHQIKWEWV XXXXGHPENE RCDELARAAA MNPTLEDTGY DATA SEQUENCE Q 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.880 176.870 0.017 0.000 1.165 2 L CA 0.000 54.852 54.840 0.020 0.000 0.813 2 L CB 0.000 42.074 42.059 0.024 0.000 0.961 3 K N 2.336 122.726 120.400 -0.016 0.000 2.466 3 K HA 0.050 4.369 4.320 -0.000 0.000 0.278 3 K C 0.188 176.763 176.600 -0.041 0.000 1.048 3 K CA 0.449 56.700 56.287 -0.061 0.000 1.088 3 K CB 0.381 32.695 32.500 -0.310 0.000 0.884 3 K HN 0.139 nan 8.250 nan 0.000 0.478 4 Q N 3.257 123.107 119.800 0.084 0.000 2.303 4 Q HA 0.270 4.610 4.340 -0.000 0.000 0.257 4 Q C -1.255 174.810 176.000 0.107 0.000 0.941 4 Q CA -0.643 55.192 55.803 0.053 0.000 0.931 4 Q CB 1.166 29.938 28.738 0.057 0.000 1.215 4 Q HN 0.301 nan 8.270 nan 0.000 0.437 5 V N 3.748 123.649 119.914 -0.021 0.000 2.680 5 V HA 0.373 4.493 4.120 -0.000 0.000 0.309 5 V C -0.658 175.376 176.094 -0.100 0.000 1.052 5 V CA -0.808 61.482 62.300 -0.016 0.000 0.908 5 V CB 2.067 33.818 31.823 -0.120 0.000 1.001 5 V HN 0.791 nan 8.190 nan 0.000 0.431 6 E N 3.948 124.100 120.200 -0.079 0.000 2.166 6 E HA 0.633 4.983 4.350 -0.000 0.000 0.275 6 E C -1.225 175.163 176.600 -0.353 0.000 0.941 6 E CA -0.438 55.809 56.400 -0.254 0.000 0.784 6 E CB 2.378 31.990 29.700 -0.146 0.000 1.115 6 E HN 0.492 nan 8.360 nan 0.000 0.399 7 I N 3.238 123.462 120.570 -0.576 0.000 2.465 7 I HA 0.373 4.543 4.170 -0.000 0.000 0.291 7 I C -1.005 174.706 176.117 -0.676 0.000 1.014 7 I CA -0.784 60.255 61.300 -0.436 0.000 1.093 7 I CB 1.023 38.847 38.000 -0.293 0.000 1.267 7 I HN 0.390 nan 8.210 nan 0.000 0.431 8 F N 3.295 123.248 119.950 0.004 0.000 2.507 8 F HA 0.617 5.144 4.527 -0.000 0.000 0.325 8 F C 0.384 176.227 175.800 0.071 0.000 1.116 8 F CA -0.595 57.425 58.000 0.033 0.000 0.930 8 F CB 2.266 41.294 39.000 0.045 0.000 1.146 8 F HN 0.357 nan 8.300 nan 0.000 0.447 9 T N -0.583 114.106 114.554 0.226 0.000 2.896 9 T HA 0.679 5.029 4.350 -0.000 0.000 0.297 9 T C -1.738 173.091 174.700 0.214 0.000 1.108 9 T CA -0.723 61.497 62.100 0.200 0.000 1.004 9 T CB 2.686 71.635 68.868 0.135 0.000 1.159 9 T HN 0.671 nan 8.240 nan 0.000 0.499 10 D N -0.374 120.151 120.400 0.208 0.000 2.706 10 D HA 0.464 5.104 4.640 -0.000 0.000 0.227 10 D C -0.873 175.543 176.300 0.193 0.000 1.233 10 D CA -0.330 53.785 54.000 0.192 0.000 0.768 10 D CB 2.040 42.946 40.800 0.176 0.000 1.490 10 D HN 1.035 nan 8.370 nan 0.000 0.458 11 G N 0.261 109.158 108.800 0.162 0.000 2.481 11 G HA2 0.566 4.526 3.960 -0.000 0.000 0.315 11 G HA3 0.566 4.526 3.960 -0.000 0.000 0.315 11 G C -1.341 173.624 174.900 0.108 0.000 1.231 11 G CA -0.454 44.736 45.100 0.149 0.000 0.968 11 G HN 0.307 nan 8.290 nan 0.000 0.482 12 S N -1.214 114.540 115.700 0.090 0.000 2.564 12 S HA 0.671 5.141 4.470 -0.000 0.000 0.274 12 S C -1.400 173.223 174.600 0.037 0.000 1.124 12 S CA -0.597 57.639 58.200 0.059 0.000 0.869 12 S CB 1.598 64.832 63.200 0.057 0.000 1.105 12 S HN 1.227 nan 8.310 nan 0.000 0.472 13 C N 4.897 124.209 119.300 0.019 0.000 2.811 13 C HA 0.504 4.964 4.460 -0.000 0.000 0.352 13 C C 0.776 175.766 174.990 -0.001 0.000 1.098 13 C CA -0.605 58.413 59.018 -0.001 0.000 1.295 13 C CB 0.286 28.008 27.740 -0.030 0.000 1.758 13 C HN 1.019 nan 8.230 nan 0.000 0.488 14 L N 4.071 125.293 121.223 -0.002 0.000 2.554 14 L HA 0.339 4.679 4.340 -0.000 0.000 0.226 14 L C 1.350 178.218 176.870 -0.003 0.000 1.137 14 L CA 1.138 55.978 54.840 0.001 0.000 0.863 14 L CB -0.428 41.632 42.059 0.002 0.000 0.985 14 L HN 0.897 nan 8.230 nan 0.000 0.451 15 G N -1.101 107.691 108.800 -0.012 0.000 2.706 15 G HA2 0.321 4.281 3.960 -0.000 0.000 0.307 15 G HA3 0.321 4.281 3.960 -0.000 0.000 0.307 15 G C -1.656 173.229 174.900 -0.025 0.000 1.307 15 G CA -0.432 44.661 45.100 -0.012 0.000 0.790 15 G HN -0.066 nan 8.290 nan 0.000 0.503 16 N N 0.977 119.666 118.700 -0.017 0.000 2.751 16 N HA 0.394 5.134 4.740 -0.000 0.000 0.234 16 N C -2.398 173.119 175.510 0.011 0.000 1.403 16 N CA -0.816 52.221 53.050 -0.021 0.000 0.747 16 N CB 1.262 39.745 38.487 -0.007 0.000 1.326 16 N HN 0.543 nan 8.380 nan 0.000 0.532 17 P HA 0.820 nan 4.420 nan 0.000 0.278 17 P C -0.055 177.213 177.300 -0.054 0.000 1.266 17 P CA -0.347 62.705 63.100 -0.080 0.000 0.807 17 P CB 1.668 33.301 31.700 -0.111 0.000 1.094 18 G N -0.670 108.076 108.800 -0.089 0.000 2.342 18 G HA2 0.403 4.363 3.960 -0.000 0.000 0.297 18 G HA3 0.403 4.363 3.960 -0.000 0.000 0.297 18 G C -3.428 171.448 174.900 -0.040 0.000 1.313 18 G CA -0.890 44.185 45.100 -0.041 0.000 0.830 18 G HN 0.291 nan 8.290 nan 0.000 0.506 19 P HA 0.433 nan 4.420 nan 0.000 0.264 19 P C 0.352 177.658 177.300 0.011 0.000 1.193 19 P CA 0.725 63.830 63.100 0.008 0.000 0.763 19 P CB 1.274 32.979 31.700 0.007 0.000 0.810 20 G N 1.132 109.958 108.800 0.043 0.000 2.727 20 G HA2 0.759 4.719 3.960 -0.000 0.000 0.289 20 G HA3 0.759 4.719 3.960 -0.000 0.000 0.289 20 G C -1.201 173.766 174.900 0.112 0.000 1.418 20 G CA -0.683 44.448 45.100 0.051 0.000 0.818 20 G HN 0.658 nan 8.290 nan 0.000 0.486 21 G N -1.794 107.070 108.800 0.106 0.000 2.649 21 G HA2 0.732 4.692 3.960 -0.000 0.000 0.290 21 G HA3 0.732 4.692 3.960 -0.000 0.000 0.290 21 G C -1.683 173.310 174.900 0.154 0.000 1.426 21 G CA -0.370 44.795 45.100 0.109 0.000 0.794 21 G HN 1.451 nan 8.290 nan 0.000 0.483 22 Y N -1.561 118.826 120.300 0.145 0.000 2.570 22 Y HA 0.875 5.425 4.550 -0.000 0.000 0.345 22 Y C 0.045 176.020 175.900 0.125 0.000 1.014 22 Y CA -1.709 56.463 58.100 0.119 0.000 1.063 22 Y CB 1.880 40.408 38.460 0.113 0.000 1.272 22 Y HN 0.953 nan 8.280 nan 0.000 0.477 23 G N 0.307 109.348 108.800 0.402 0.000 2.701 23 G HA2 0.763 4.723 3.960 -0.000 0.000 0.300 23 G HA3 0.763 4.723 3.960 -0.000 0.000 0.300 23 G C -2.004 173.105 174.900 0.348 0.000 1.410 23 G CA -0.597 44.689 45.100 0.309 0.000 1.014 23 G HN 1.193 nan 8.290 nan 0.000 0.509 24 A N 1.550 124.592 122.820 0.370 0.000 2.515 24 A HA 0.858 5.178 4.320 -0.000 0.000 0.298 24 A C -1.211 176.579 177.584 0.344 0.000 1.059 24 A CA -0.562 51.679 52.037 0.340 0.000 0.698 24 A CB 1.359 20.549 19.000 0.317 0.000 1.289 24 A HN 0.730 nan 8.150 nan 0.000 0.404 25 I N 2.020 122.780 120.570 0.316 0.000 2.499 25 I HA 0.363 4.533 4.170 -0.000 0.000 0.288 25 I C -1.054 175.243 176.117 0.301 0.000 1.048 25 I CA -0.365 61.104 61.300 0.281 0.000 1.062 25 I CB 1.931 40.079 38.000 0.246 0.000 1.238 25 I HN 0.495 nan 8.210 nan 0.000 0.426 26 L N 6.350 127.718 121.223 0.241 0.000 2.296 26 L HA 0.600 4.940 4.340 -0.000 0.000 0.286 26 L C -0.316 176.656 176.870 0.169 0.000 1.023 26 L CA -0.767 54.182 54.840 0.182 0.000 0.812 26 L CB 1.189 43.368 42.059 0.200 0.000 1.223 26 L HN 0.460 nan 8.230 nan 0.000 0.421 27 R N 3.413 124.018 120.500 0.174 0.000 2.534 27 R HA 0.499 4.839 4.340 -0.000 0.000 0.301 27 R C -1.620 174.802 176.300 0.204 0.000 0.961 27 R CA -0.790 55.420 56.100 0.183 0.000 0.871 27 R CB 2.733 33.177 30.300 0.240 0.000 1.170 27 R HN 0.575 nan 8.270 nan 0.000 0.446 28 Y N 1.258 121.575 120.300 0.028 0.000 2.358 28 Y HA 0.162 4.712 4.550 -0.000 0.000 0.324 28 Y C -0.099 175.807 175.900 0.010 0.000 1.123 28 Y CA -0.608 57.497 58.100 0.009 0.000 1.067 28 Y CB 1.202 39.661 38.460 -0.002 0.000 1.230 28 Y HN 0.735 nan 8.280 nan 0.000 0.429 29 R N 4.268 124.425 120.500 -0.573 0.000 3.525 29 R HA -0.188 4.152 4.340 -0.000 0.000 0.276 29 R C 1.008 177.178 176.300 -0.216 0.000 1.116 29 R CA 1.603 57.403 56.100 -0.500 0.000 0.745 29 R CB -1.531 28.330 30.300 -0.732 0.000 1.185 29 R HN 1.697 nan 8.270 nan 0.000 0.454 30 G N -1.413 107.318 108.800 -0.114 0.000 2.212 30 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.266 30 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.266 30 G C 0.295 175.178 174.900 -0.027 0.000 0.978 30 G CA 0.659 45.727 45.100 -0.053 0.000 0.632 30 G HN 0.444 nan 8.290 nan 0.000 0.537 31 R N 0.965 121.451 120.500 -0.023 0.000 2.500 31 R HA 0.583 4.923 4.340 -0.000 0.000 0.277 31 R C 0.285 176.616 176.300 0.052 0.000 1.026 31 R CA 0.077 56.186 56.100 0.015 0.000 1.058 31 R CB 0.894 31.213 30.300 0.031 0.000 1.078 31 R HN 0.694 nan 8.270 nan 0.000 0.509 32 E N 1.288 121.509 120.200 0.036 0.000 2.408 32 E HA 0.442 4.792 4.350 -0.000 0.000 0.275 32 E C -1.397 175.201 176.600 -0.003 0.000 0.935 32 E CA -1.095 55.330 56.400 0.043 0.000 0.775 32 E CB 2.218 31.941 29.700 0.039 0.000 1.277 32 E HN 0.253 nan 8.360 nan 0.000 0.455 33 K N 0.919 121.308 120.400 -0.018 0.000 2.371 33 K HA 0.484 4.804 4.320 -0.000 0.000 0.251 33 K C -1.227 175.218 176.600 -0.259 0.000 0.934 33 K CA -0.838 55.348 56.287 -0.168 0.000 0.798 33 K CB 2.481 34.894 32.500 -0.145 0.000 1.204 33 K HN 0.527 nan 8.250 nan 0.000 0.427 34 T N 2.034 116.323 114.554 -0.443 0.000 2.885 34 T HA 0.641 4.991 4.350 -0.000 0.000 0.285 34 T C -1.129 173.214 174.700 -0.594 0.000 1.019 34 T CA -0.552 61.355 62.100 -0.322 0.000 1.010 34 T CB 0.500 69.285 68.868 -0.139 0.000 1.022 34 T HN 0.265 nan 8.240 nan 0.000 0.466 35 F N 1.326 121.346 119.950 0.117 0.000 2.591 35 F HA 0.681 5.208 4.527 -0.000 0.000 0.309 35 F C 0.198 176.107 175.800 0.182 0.000 1.098 35 F CA -0.713 57.389 58.000 0.169 0.000 0.937 35 F CB 2.315 41.460 39.000 0.242 0.000 1.250 35 F HN 0.637 nan 8.300 nan 0.000 0.447 36 S N 1.517 117.349 115.700 0.221 0.000 2.543 36 S HA 0.960 5.430 4.470 -0.000 0.000 0.274 36 S C -1.542 172.806 174.600 -0.421 0.000 1.149 36 S CA -0.542 57.550 58.200 -0.180 0.000 0.866 36 S CB 1.743 64.892 63.200 -0.085 0.000 1.111 36 S HN 1.551 nan 8.310 nan 0.000 0.457 37 A N 0.773 123.088 122.820 -0.842 0.000 2.594 37 A HA 0.901 5.221 4.320 -0.000 0.000 0.296 37 A C -0.213 177.112 177.584 -0.432 0.000 1.061 37 A CA -0.341 51.363 52.037 -0.556 0.000 0.689 37 A CB 1.058 19.803 19.000 -0.425 0.000 1.280 37 A HN 1.916 nan 8.150 nan 0.000 0.406 38 G N 0.097 108.683 108.800 -0.357 0.000 2.452 38 G HA2 0.623 4.583 3.960 -0.000 0.000 0.324 38 G HA3 0.623 4.583 3.960 -0.000 0.000 0.324 38 G C -1.467 173.225 174.900 -0.346 0.000 1.214 38 G CA -0.360 44.623 45.100 -0.196 0.000 0.947 38 G HN 0.497 nan 8.290 nan 0.000 0.478 39 Y N 0.359 120.638 120.300 -0.035 0.000 2.429 39 Y HA 0.336 4.886 4.550 -0.000 0.000 0.342 39 Y C 1.873 177.758 175.900 -0.025 0.000 1.004 39 Y CA -0.425 57.665 58.100 -0.016 0.000 1.075 39 Y CB 2.345 40.804 38.460 -0.002 0.000 1.214 39 Y HN 0.679 nan 8.280 nan 0.000 0.455 40 T N -1.042 113.572 114.554 0.101 0.000 2.788 40 T HA -0.102 4.248 4.350 -0.000 0.000 0.268 40 T C 0.696 175.426 174.700 0.050 0.000 1.044 40 T CA 1.019 63.152 62.100 0.056 0.000 1.139 40 T CB 0.078 68.972 68.868 0.043 0.000 0.867 40 T HN 0.538 nan 8.240 nan 0.000 0.454 41 R N 0.216 120.752 120.500 0.059 0.000 2.569 41 R HA 0.511 4.851 4.340 -0.000 0.000 0.293 41 R C -1.275 174.934 176.300 -0.152 0.000 1.186 41 R CA -0.163 55.930 56.100 -0.012 0.000 0.956 41 R CB 1.847 32.179 30.300 0.053 0.000 1.196 41 R HN 0.263 nan 8.270 nan 0.000 0.444 42 T N 0.603 114.981 114.554 -0.293 0.000 2.612 42 T HA 0.522 4.872 4.350 -0.000 0.000 0.296 42 T C -1.301 173.100 174.700 -0.498 0.000 1.148 42 T CA -0.139 61.648 62.100 -0.522 0.000 1.077 42 T CB 1.504 70.209 68.868 -0.271 0.000 1.591 42 T HN 0.605 nan 8.240 nan 0.000 0.479 43 T N -0.356 113.960 114.554 -0.396 0.000 2.906 43 T HA 0.438 4.788 4.350 -0.000 0.000 0.295 43 T C 0.770 175.377 174.700 -0.155 0.000 1.075 43 T CA -0.548 61.403 62.100 -0.249 0.000 1.005 43 T CB 1.595 70.329 68.868 -0.223 0.000 1.136 43 T HN 0.546 nan 8.240 nan 0.000 0.498 44 N N 1.232 119.870 118.700 -0.104 0.000 2.104 44 N HA -0.150 4.590 4.740 -0.000 0.000 0.190 44 N C 1.541 177.009 175.510 -0.071 0.000 1.024 44 N CA 2.221 55.238 53.050 -0.055 0.000 0.853 44 N CB -0.479 37.994 38.487 -0.024 0.000 1.008 44 N HN 0.706 nan 8.380 nan 0.000 0.424 45 N N -0.584 118.013 118.700 -0.172 0.000 2.120 45 N HA -0.093 4.647 4.740 -0.000 0.000 0.188 45 N C 1.667 177.083 175.510 -0.157 0.000 1.024 45 N CA 0.828 53.701 53.050 -0.296 0.000 0.852 45 N CB -0.046 37.903 38.487 -0.896 0.000 1.003 45 N HN 0.263 nan 8.380 nan 0.000 0.424 46 R N 0.188 120.591 120.500 -0.162 0.000 2.092 46 R HA 0.052 4.392 4.340 -0.000 0.000 0.231 46 R C 2.068 178.294 176.300 -0.124 0.000 1.119 46 R CA 0.932 56.950 56.100 -0.137 0.000 0.970 46 R CB -0.071 30.141 30.300 -0.146 0.000 0.864 46 R HN 0.234 nan 8.270 nan 0.000 0.440 47 M N 0.106 119.655 119.600 -0.085 0.000 2.175 47 M HA -0.056 4.424 4.480 -0.000 0.000 0.264 47 M C 2.385 178.710 176.300 0.040 0.000 1.063 47 M CA 1.353 56.654 55.300 0.002 0.000 1.119 47 M CB -0.857 31.779 32.600 0.060 0.000 1.377 47 M HN 0.178 nan 8.290 nan 0.000 0.415 48 A N 0.268 123.113 122.820 0.042 0.000 1.902 48 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 48 A C 2.304 179.911 177.584 0.039 0.000 1.181 48 A CA 1.223 53.314 52.037 0.090 0.000 0.623 48 A CB -0.822 18.268 19.000 0.150 0.000 0.818 48 A HN 0.456 nan 8.150 nan 0.000 0.443 49 L N -1.896 119.301 121.223 -0.044 0.000 2.056 49 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 49 L C 2.743 179.521 176.870 -0.153 0.000 1.078 49 L CA 1.629 56.379 54.840 -0.149 0.000 0.749 49 L CB -0.411 41.458 42.059 -0.317 0.000 0.901 49 L HN 0.425 nan 8.230 nan 0.000 0.433 50 M N 0.098 119.585 119.600 -0.187 0.000 2.108 50 M HA -0.183 4.297 4.480 -0.000 0.000 0.261 50 M C 2.306 178.318 176.300 -0.481 0.000 1.066 50 M CA 2.044 57.158 55.300 -0.310 0.000 1.107 50 M CB -0.536 31.887 32.600 -0.295 0.000 1.356 50 M HN 0.220 nan 8.290 nan 0.000 0.406 51 A N -0.410 122.207 122.820 -0.340 0.000 1.892 51 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 51 A C 2.368 179.838 177.584 -0.190 0.000 1.188 51 A CA 2.490 54.366 52.037 -0.268 0.000 0.631 51 A CB -1.509 17.525 19.000 0.057 0.000 0.822 51 A HN 0.632 nan 8.150 nan 0.000 0.447 52 A N -0.405 122.362 122.820 -0.089 0.000 1.898 52 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 52 A C 2.139 179.653 177.584 -0.116 0.000 1.181 52 A CA 1.411 53.413 52.037 -0.057 0.000 0.620 52 A CB -0.582 18.468 19.000 0.082 0.000 0.819 52 A HN 0.505 nan 8.150 nan 0.000 0.442 53 I N -0.500 119.986 120.570 -0.139 0.000 2.127 53 I HA -0.236 3.934 4.170 -0.000 0.000 0.241 53 I C 2.388 178.378 176.117 -0.212 0.000 1.075 53 I CA 1.317 62.532 61.300 -0.141 0.000 1.334 53 I CB -0.425 37.486 38.000 -0.148 0.000 1.040 53 I HN 0.154 nan 8.210 nan 0.000 0.405 54 V N 1.064 120.780 119.914 -0.329 0.000 2.287 54 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 54 V C 2.715 178.504 176.094 -0.508 0.000 1.053 54 V CA 2.130 64.182 62.300 -0.414 0.000 1.027 54 V CB -1.059 30.444 31.823 -0.533 0.000 0.646 54 V HN 0.520 nan 8.190 nan 0.000 0.447 55 A N -0.406 122.166 122.820 -0.413 0.000 1.902 55 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 55 A C 2.211 179.640 177.584 -0.258 0.000 1.181 55 A CA 1.924 53.752 52.037 -0.350 0.000 0.623 55 A CB -0.546 18.373 19.000 -0.135 0.000 0.818 55 A HN 0.508 nan 8.150 nan 0.000 0.443 56 L N -0.763 120.344 121.223 -0.193 0.000 2.056 56 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 56 L C 2.417 179.262 176.870 -0.041 0.000 1.078 56 L CA 1.408 56.181 54.840 -0.112 0.000 0.749 56 L CB -0.534 41.505 42.059 -0.034 0.000 0.901 56 L HN 0.447 nan 8.230 nan 0.000 0.433 57 E N 0.125 120.266 120.200 -0.099 0.000 2.409 57 E HA -0.133 4.217 4.350 -0.000 0.000 0.198 57 E C 2.027 178.571 176.600 -0.094 0.000 1.024 57 E CA 0.747 57.101 56.400 -0.077 0.000 0.861 57 E CB -0.033 29.607 29.700 -0.101 0.000 0.788 57 E HN 0.483 nan 8.360 nan 0.000 0.521 58 A N 0.834 123.556 122.820 -0.164 0.000 2.169 58 A HA 0.060 4.380 4.320 -0.000 0.000 0.212 58 A C 1.023 178.596 177.584 -0.019 0.000 1.153 58 A CA 0.022 51.993 52.037 -0.109 0.000 0.756 58 A CB -0.082 18.782 19.000 -0.226 0.000 0.813 58 A HN 0.072 nan 8.150 nan 0.000 0.471 59 L N 0.428 121.629 121.223 -0.036 0.000 2.416 59 L HA 0.143 4.483 4.340 -0.000 0.000 0.272 59 L C 0.808 177.680 176.870 0.004 0.000 1.161 59 L CA -0.466 54.354 54.840 -0.034 0.000 0.845 59 L CB 0.676 42.663 42.059 -0.121 0.000 1.119 59 L HN 0.117 nan 8.230 nan 0.000 0.464 60 K N 2.704 123.091 120.400 -0.021 0.000 2.358 60 K HA 0.153 4.473 4.320 -0.000 0.000 0.197 60 K C -0.064 176.497 176.600 -0.065 0.000 1.025 60 K CA 0.176 56.442 56.287 -0.035 0.000 1.104 60 K CB 0.355 32.839 32.500 -0.027 0.000 0.855 60 K HN 0.749 nan 8.250 nan 0.000 0.531 61 E N -1.059 119.107 120.200 -0.058 0.000 2.437 61 E HA 0.258 4.608 4.350 -0.000 0.000 0.280 61 E C -1.292 175.293 176.600 -0.024 0.000 1.044 61 E CA -0.896 55.443 56.400 -0.102 0.000 0.826 61 E CB 0.487 30.151 29.700 -0.059 0.000 1.358 61 E HN 0.042 nan 8.360 nan 0.000 0.459 62 H N -0.422 118.687 119.070 0.063 0.000 3.026 62 H HA 0.254 4.810 4.556 -0.000 0.000 0.289 62 H C -0.548 174.859 175.328 0.131 0.000 1.022 62 H CA 0.181 56.299 56.048 0.117 0.000 1.477 62 H CB 0.312 30.084 29.762 0.017 0.000 1.510 62 H HN 0.370 nan 8.280 nan 0.000 0.535 63 C N 2.411 121.922 119.300 0.352 0.000 2.771 63 C HA 0.301 4.761 4.460 -0.000 0.000 0.333 63 C C 0.355 175.359 174.990 0.024 0.000 1.267 63 C CA -0.860 58.182 59.018 0.042 0.000 1.721 63 C CB 1.630 29.256 27.740 -0.190 0.000 2.222 63 C HN 0.812 nan 8.230 nan 0.000 0.485 64 E N 0.968 121.142 120.200 -0.043 0.000 2.055 64 E HA 0.511 4.861 4.350 -0.000 0.000 0.274 64 E C -1.454 175.075 176.600 -0.118 0.000 0.949 64 E CA -0.069 56.301 56.400 -0.051 0.000 0.775 64 E CB 0.704 30.385 29.700 -0.033 0.000 1.097 64 E HN 0.492 nan 8.360 nan 0.000 0.404 65 V N 6.597 126.411 119.914 -0.166 0.000 2.435 65 V HA 0.336 4.456 4.120 -0.000 0.000 0.290 65 V C 0.177 176.095 176.094 -0.295 0.000 1.030 65 V CA -0.656 61.490 62.300 -0.258 0.000 0.881 65 V CB 1.477 33.093 31.823 -0.346 0.000 0.983 65 V HN 0.666 nan 8.190 nan 0.000 0.445 66 I N 5.874 126.261 120.570 -0.305 0.000 2.337 66 I HA 0.359 4.529 4.170 -0.000 0.000 0.285 66 I C -0.342 175.499 176.117 -0.461 0.000 1.041 66 I CA -0.107 60.993 61.300 -0.333 0.000 1.199 66 I CB 0.981 38.828 38.000 -0.256 0.000 1.370 66 I HN 0.390 nan 8.210 nan 0.000 0.470 67 L N 5.739 126.626 121.223 -0.560 0.000 2.257 67 L HA 0.383 4.723 4.340 -0.000 0.000 0.290 67 L C 0.186 176.788 176.870 -0.448 0.000 1.044 67 L CA -0.033 54.437 54.840 -0.617 0.000 0.810 67 L CB 1.327 42.800 42.059 -0.975 0.000 1.193 67 L HN 0.538 nan 8.230 nan 0.000 0.425 68 S N 3.395 118.877 115.700 -0.364 0.000 2.437 68 S HA 0.638 5.108 4.470 -0.000 0.000 0.305 68 S C -0.522 174.118 174.600 0.065 0.000 1.109 68 S CA -0.292 57.818 58.200 -0.150 0.000 1.099 68 S CB 1.348 64.463 63.200 -0.142 0.000 1.004 68 S HN 0.696 nan 8.310 nan 0.000 0.475 69 T N 2.167 116.841 114.554 0.200 0.000 2.982 69 T HA 0.323 4.673 4.350 -0.000 0.000 0.321 69 T C -0.249 174.668 174.700 0.362 0.000 1.229 69 T CA -0.614 61.668 62.100 0.304 0.000 1.044 69 T CB 1.274 70.371 68.868 0.381 0.000 1.184 69 T HN 0.764 nan 8.240 nan 0.000 0.477 70 D N 1.930 122.509 120.400 0.298 0.000 2.339 70 D HA 0.055 4.695 4.640 -0.000 0.000 0.217 70 D C 0.673 177.114 176.300 0.235 0.000 1.050 70 D CA -0.184 53.977 54.000 0.267 0.000 0.856 70 D CB 0.283 41.214 40.800 0.218 0.000 0.922 70 D HN 0.311 nan 8.370 nan 0.000 0.518 71 S N 1.024 116.881 115.700 0.262 0.000 2.465 71 S HA -0.019 4.451 4.470 -0.000 0.000 0.280 71 S C 1.117 175.819 174.600 0.169 0.000 1.232 71 S CA -0.359 57.977 58.200 0.227 0.000 1.066 71 S CB 1.320 64.676 63.200 0.261 0.000 0.929 71 S HN 0.165 nan 8.310 nan 0.000 0.494 72 Q N 5.801 125.671 119.800 0.118 0.000 2.172 72 Q HA -0.136 4.204 4.340 -0.000 0.000 0.200 72 Q C 1.421 177.431 176.000 0.018 0.000 0.964 72 Q CA 1.882 57.689 55.803 0.007 0.000 0.855 72 Q CB -0.586 28.169 28.738 0.029 0.000 0.918 72 Q HN 0.928 nan 8.270 nan 0.000 0.444 73 Y N -0.069 120.265 120.300 0.056 0.000 2.114 73 Y HA -0.155 4.395 4.550 -0.000 0.000 0.284 73 Y C 1.898 177.923 175.900 0.209 0.000 1.143 73 Y CA 1.882 60.083 58.100 0.168 0.000 1.135 73 Y CB -0.399 38.201 38.460 0.233 0.000 0.980 73 Y HN 0.021 nan 8.280 nan 0.000 0.499 74 V N 1.181 121.204 119.914 0.181 0.000 2.332 74 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 74 V C 2.552 178.571 176.094 -0.125 0.000 1.055 74 V CA 2.286 64.680 62.300 0.157 0.000 1.038 74 V CB -0.836 31.128 31.823 0.236 0.000 0.651 74 V HN 0.365 nan 8.190 nan 0.000 0.450 75 R N -0.271 119.965 120.500 -0.439 0.000 2.083 75 R HA -0.228 4.112 4.340 -0.000 0.000 0.237 75 R C 2.454 178.193 176.300 -0.936 0.000 1.137 75 R CA 2.053 57.422 56.100 -1.218 0.000 0.951 75 R CB -0.278 29.177 30.300 -1.408 0.000 0.851 75 R HN 0.568 nan 8.270 nan 0.000 0.434 76 Q N -1.043 118.272 119.800 -0.809 0.000 2.135 76 Q HA -0.126 4.213 4.340 -0.000 0.000 0.204 76 Q C 1.998 177.031 176.000 -1.611 0.000 0.981 76 Q CA 1.528 56.627 55.803 -1.174 0.000 0.856 76 Q CB -0.150 27.869 28.738 -1.197 0.000 0.902 76 Q HN 0.586 nan 8.270 nan 0.000 0.425 77 G N 0.932 109.070 108.800 -1.103 0.000 2.414 77 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.215 77 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.215 77 G C 1.378 175.793 174.900 -0.809 0.000 1.188 77 G CA 0.442 44.936 45.100 -1.009 0.000 0.783 77 G HN 0.171 nan 8.290 nan 0.000 0.537 78 I N 2.075 122.358 120.570 -0.479 0.000 2.179 78 I HA -0.120 4.050 4.170 -0.000 0.000 0.242 78 I C 2.970 178.858 176.117 -0.382 0.000 1.088 78 I CA 2.045 63.142 61.300 -0.338 0.000 1.357 78 I CB -1.465 36.282 38.000 -0.422 0.000 1.051 78 I HN 0.376 nan 8.210 nan 0.000 0.409 79 T N -2.810 111.440 114.554 -0.507 0.000 3.107 79 T HA 0.095 4.445 4.350 -0.000 0.000 0.249 79 T C 1.397 175.789 174.700 -0.513 0.000 1.096 79 T CA 0.357 62.197 62.100 -0.433 0.000 1.012 79 T CB 0.267 68.878 68.868 -0.428 0.000 0.977 79 T HN 0.417 nan 8.240 nan 0.000 0.527 80 Q N -1.723 117.626 119.800 -0.750 0.000 2.167 80 Q HA 0.249 4.589 4.340 -0.000 0.000 0.251 80 Q C 0.817 176.392 176.000 -0.709 0.000 0.768 80 Q CA -0.302 55.040 55.803 -0.767 0.000 0.944 80 Q CB 0.687 28.823 28.738 -1.004 0.000 1.179 80 Q HN 0.497 nan 8.270 nan 0.000 0.478 81 W N -0.431 120.349 121.300 -0.867 0.000 3.063 81 W HA 0.280 4.940 4.660 -0.000 0.000 0.246 81 W C 1.629 177.159 176.519 -1.649 0.000 1.145 81 W CA -0.550 55.920 57.345 -1.458 0.000 1.510 81 W CB -0.549 27.623 29.460 -2.147 0.000 0.904 81 W HN 0.050 nan 8.180 nan 0.000 0.679 82 I N 1.302 121.297 120.570 -0.958 0.000 2.151 82 I HA -0.360 3.810 4.170 -0.000 0.000 0.243 82 I C 2.626 178.566 176.117 -0.295 0.000 1.080 82 I CA 2.454 63.501 61.300 -0.422 0.000 1.339 82 I CB -0.811 37.114 38.000 -0.124 0.000 1.039 82 I HN -0.033 nan 8.210 nan 0.000 0.409 83 H N 0.978 119.853 119.070 -0.326 0.000 2.267 83 H HA -0.183 4.373 4.556 -0.000 0.000 0.297 83 H C 2.113 177.300 175.328 -0.236 0.000 1.080 83 H CA 2.501 58.415 56.048 -0.223 0.000 1.278 83 H CB -0.343 29.305 29.762 -0.190 0.000 1.365 83 H HN 0.368 nan 8.280 nan 0.000 0.489 84 N N -0.205 118.326 118.700 -0.281 0.000 2.104 84 N HA -0.191 4.549 4.740 -0.000 0.000 0.190 84 N C 1.877 177.240 175.510 -0.244 0.000 1.024 84 N CA 1.259 54.146 53.050 -0.271 0.000 0.853 84 N CB -0.528 37.837 38.487 -0.204 0.000 1.008 84 N HN 0.486 nan 8.380 nan 0.000 0.424 85 W N 1.884 122.916 121.300 -0.448 0.000 2.318 85 W HA -0.082 4.578 4.660 -0.000 0.000 0.313 85 W C 2.038 178.006 176.519 -0.919 0.000 1.221 85 W CA 0.713 57.636 57.345 -0.703 0.000 1.266 85 W CB -0.803 28.039 29.460 -1.030 0.000 1.150 85 W HN 0.177 nan 8.180 nan 0.000 0.496 86 K N -0.336 119.689 120.400 -0.624 0.000 2.442 86 K HA 0.035 4.355 4.320 -0.000 0.000 0.198 86 K C 1.896 178.337 176.600 -0.266 0.000 1.042 86 K CA 1.016 57.026 56.287 -0.461 0.000 0.958 86 K CB -0.186 32.168 32.500 -0.243 0.000 0.766 86 K HN 0.021 nan 8.250 nan 0.000 0.474 87 A N 0.826 123.475 122.820 -0.284 0.000 2.197 87 A HA 0.075 4.395 4.320 -0.000 0.000 0.210 87 A C 1.366 178.878 177.584 -0.120 0.000 1.180 87 A CA 0.019 51.934 52.037 -0.203 0.000 0.846 87 A CB 0.259 19.099 19.000 -0.267 0.000 0.884 87 A HN 0.112 nan 8.150 nan 0.000 0.487 88 R N -0.727 119.706 120.500 -0.112 0.000 2.546 88 R HA 0.301 4.641 4.340 -0.000 0.000 0.320 88 R C 0.770 177.066 176.300 -0.007 0.000 1.021 88 R CA 0.340 56.413 56.100 -0.045 0.000 1.088 88 R CB 0.290 30.577 30.300 -0.021 0.000 1.278 88 R HN 0.506 nan 8.270 nan 0.000 0.557 89 G N 1.512 110.312 108.800 -0.000 0.000 2.246 89 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.273 89 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.273 89 G C -0.413 174.628 174.900 0.234 0.000 1.055 89 G CA 0.096 45.270 45.100 0.123 0.000 0.851 89 G HN 0.541 nan 8.290 nan 0.000 0.500 90 W N -2.145 119.158 121.300 0.004 0.000 5.820 90 W HA -0.141 4.519 4.660 -0.000 0.000 0.415 90 W C 0.623 177.058 176.519 -0.139 0.000 1.627 90 W CA 1.097 58.387 57.345 -0.092 0.000 0.991 90 W CB -1.263 28.123 29.460 -0.123 0.000 2.842 90 W HN 0.409 nan 8.180 nan 0.000 1.416 91 K N -0.822 119.604 120.400 0.042 0.000 2.509 91 K HA 0.618 4.937 4.320 -0.000 0.000 0.266 91 K C 0.676 177.306 176.600 0.048 0.000 0.987 91 K CA -0.235 56.065 56.287 0.022 0.000 0.868 91 K CB 1.016 33.533 32.500 0.029 0.000 1.421 91 K HN -0.085 nan 8.250 nan 0.000 0.444 92 T N -2.381 112.190 114.554 0.028 0.000 2.833 92 T HA 0.339 4.689 4.350 -0.000 0.000 0.312 92 T C 1.351 176.063 174.700 0.020 0.000 1.085 92 T CA 0.183 62.307 62.100 0.040 0.000 0.955 92 T CB 0.416 69.285 68.868 0.002 0.000 1.353 92 T HN 0.470 nan 8.240 nan 0.000 0.544 93 A N -0.301 122.521 122.820 0.003 0.000 2.119 93 A HA 0.068 4.388 4.320 -0.000 0.000 0.217 93 A C 1.632 179.213 177.584 -0.005 0.000 1.153 93 A CA 0.901 52.935 52.037 -0.005 0.000 0.692 93 A CB -0.619 18.373 19.000 -0.013 0.000 0.799 93 A HN 0.821 nan 8.150 nan 0.000 0.458 94 D N -0.122 120.274 120.400 -0.006 0.000 2.388 94 D HA 0.090 4.730 4.640 -0.000 0.000 0.221 94 D C -0.127 176.170 176.300 -0.004 0.000 1.133 94 D CA 0.009 54.005 54.000 -0.007 0.000 0.831 94 D CB 0.284 41.078 40.800 -0.010 0.000 0.962 94 D HN 0.123 nan 8.370 nan 0.000 0.502 95 K N 0.309 120.709 120.400 -0.000 0.000 3.209 95 K HA -0.192 4.128 4.320 -0.000 0.000 0.289 95 K C -0.143 176.457 176.600 -0.000 0.000 1.191 95 K CA 0.717 57.006 56.287 0.002 0.000 0.851 95 K CB -1.939 30.561 32.500 0.001 0.000 1.242 95 K HN 0.372 nan 8.250 nan 0.000 0.480 96 K N 0.770 121.166 120.400 -0.005 0.000 2.138 96 K HA 0.367 4.687 4.320 -0.000 0.000 0.263 96 K C -2.539 174.049 176.600 -0.020 0.000 0.965 96 K CA -2.211 54.068 56.287 -0.012 0.000 0.868 96 K CB 1.169 33.660 32.500 -0.016 0.000 1.083 96 K HN -0.251 nan 8.250 nan 0.000 0.443 97 P HA -0.120 nan 4.420 nan 0.000 0.264 97 P C -0.392 176.866 177.300 -0.070 0.000 1.183 97 P CA -0.241 62.835 63.100 -0.040 0.000 0.763 97 P CB 0.373 32.051 31.700 -0.036 0.000 0.807 98 V N 1.039 120.870 119.914 -0.137 0.000 2.775 98 V HA 0.272 4.392 4.120 -0.000 0.000 0.299 98 V C 0.412 176.434 176.094 -0.120 0.000 1.062 98 V CA -0.694 61.476 62.300 -0.217 0.000 1.063 98 V CB 0.514 31.940 31.823 -0.661 0.000 0.994 98 V HN 0.342 nan 8.190 nan 0.000 0.483 99 K N 3.297 123.675 120.400 -0.037 0.000 2.401 99 K HA 0.127 4.446 4.320 -0.000 0.000 0.278 99 K C 0.474 177.199 176.600 0.209 0.000 1.018 99 K CA 0.397 56.730 56.287 0.076 0.000 0.981 99 K CB -0.035 32.537 32.500 0.121 0.000 0.933 99 K HN 0.985 nan 8.250 nan 0.000 0.477 100 N N 1.335 120.145 118.700 0.183 0.000 2.782 100 N HA -0.213 4.527 4.740 -0.000 0.000 0.251 100 N C 0.746 176.397 175.510 0.235 0.000 1.101 100 N CA 0.872 54.056 53.050 0.224 0.000 0.764 100 N CB -1.594 37.100 38.487 0.345 0.000 1.122 100 N HN 0.444 nan 8.380 nan 0.000 0.561 101 V N 1.396 121.370 119.914 0.101 0.000 2.453 101 V HA -0.310 3.810 4.120 -0.000 0.000 0.252 101 V C 2.249 178.293 176.094 -0.083 0.000 1.068 101 V CA 2.885 65.179 62.300 -0.011 0.000 1.070 101 V CB -0.161 31.600 31.823 -0.103 0.000 0.664 101 V HN 0.514 nan 8.190 nan 0.000 0.461 102 D N -0.356 120.008 120.400 -0.060 0.000 2.123 102 D HA -0.239 4.401 4.640 -0.000 0.000 0.196 102 D C 1.991 178.237 176.300 -0.090 0.000 0.992 102 D CA 2.121 56.066 54.000 -0.092 0.000 0.833 102 D CB -0.581 40.182 40.800 -0.060 0.000 0.954 102 D HN 0.529 nan 8.370 nan 0.000 0.455 103 L N -1.604 119.581 121.223 -0.064 0.000 2.209 103 L HA 0.073 4.413 4.340 -0.000 0.000 0.207 103 L C 2.665 179.497 176.870 -0.063 0.000 1.094 103 L CA 0.373 55.148 54.840 -0.108 0.000 0.790 103 L CB -0.449 41.501 42.059 -0.181 0.000 0.932 103 L HN 0.028 nan 8.230 nan 0.000 0.447 104 W N 0.694 122.014 121.300 0.033 0.000 2.363 104 W HA -0.177 4.483 4.660 -0.000 0.000 0.296 104 W C 2.730 179.258 176.519 0.016 0.000 1.212 104 W CA 0.761 58.201 57.345 0.159 0.000 1.260 104 W CB -0.065 29.561 29.460 0.277 0.000 1.131 104 W HN 0.153 nan 8.180 nan 0.000 0.530 105 Q N -0.198 119.504 119.800 -0.164 0.000 2.119 105 Q HA -0.196 4.144 4.340 -0.000 0.000 0.201 105 Q C 2.229 178.144 176.000 -0.141 0.000 0.972 105 Q CA 1.284 56.784 55.803 -0.505 0.000 0.847 105 Q CB -0.308 27.976 28.738 -0.758 0.000 0.903 105 Q HN 0.302 nan 8.270 nan 0.000 0.433 106 R N 0.385 120.837 120.500 -0.079 0.000 2.073 106 R HA -0.133 4.207 4.340 -0.000 0.000 0.229 106 R C 2.205 178.524 176.300 0.031 0.000 1.120 106 R CA 0.735 56.812 56.100 -0.038 0.000 0.967 106 R CB -0.131 30.132 30.300 -0.061 0.000 0.862 106 R HN 0.188 nan 8.270 nan 0.000 0.436 107 L N 1.277 122.552 121.223 0.086 0.000 2.046 107 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 107 L C 1.669 178.688 176.870 0.249 0.000 1.077 107 L CA 2.235 57.171 54.840 0.160 0.000 0.747 107 L CB -0.754 41.428 42.059 0.206 0.000 0.896 107 L HN 0.184 nan 8.230 nan 0.000 0.432 108 D N -0.507 120.094 120.400 0.335 0.000 2.123 108 D HA -0.205 4.435 4.640 -0.000 0.000 0.196 108 D C 2.100 178.540 176.300 0.233 0.000 0.992 108 D CA 1.519 55.744 54.000 0.375 0.000 0.833 108 D CB -0.042 41.089 40.800 0.550 0.000 0.954 108 D HN 0.467 nan 8.370 nan 0.000 0.455 109 A N 0.342 123.249 122.820 0.146 0.000 1.902 109 A HA 0.054 4.374 4.320 -0.000 0.000 0.217 109 A C 2.373 179.992 177.584 0.059 0.000 1.181 109 A CA 2.200 54.286 52.037 0.082 0.000 0.623 109 A CB -1.022 17.994 19.000 0.028 0.000 0.818 109 A HN 0.325 nan 8.150 nan 0.000 0.443 110 A N -0.419 122.439 122.820 0.064 0.000 1.969 110 A HA 0.050 4.370 4.320 -0.000 0.000 0.218 110 A C 2.124 179.754 177.584 0.077 0.000 1.169 110 A CA 1.308 53.373 52.037 0.046 0.000 0.635 110 A CB -0.526 18.500 19.000 0.043 0.000 0.810 110 A HN 0.465 nan 8.150 nan 0.000 0.445 111 L N -0.689 120.614 121.223 0.132 0.000 2.093 111 L HA -0.098 4.241 4.340 -0.000 0.000 0.208 111 L C 2.673 179.602 176.870 0.099 0.000 1.085 111 L CA 0.976 55.907 54.840 0.152 0.000 0.755 111 L CB -0.663 41.548 42.059 0.252 0.000 0.904 111 L HN 0.476 nan 8.230 nan 0.000 0.435 112 G N -1.266 107.585 108.800 0.085 0.000 2.535 112 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 112 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 112 G C 1.489 176.376 174.900 -0.022 0.000 1.122 112 G CA 0.068 45.199 45.100 0.052 0.000 0.769 112 G HN 0.293 nan 8.290 nan 0.000 0.549 113 Q N -0.247 119.470 119.800 -0.138 0.000 2.389 113 Q HA 0.052 4.392 4.340 -0.000 0.000 0.204 113 Q C 0.276 175.961 176.000 -0.526 0.000 0.944 113 Q CA 0.708 56.294 55.803 -0.362 0.000 0.908 113 Q CB 0.242 28.597 28.738 -0.638 0.000 1.002 113 Q HN 0.600 nan 8.270 nan 0.000 0.493 114 H N -1.202 117.911 119.070 0.073 0.000 2.931 114 H HA 0.326 4.881 4.556 -0.000 0.000 0.331 114 H C -0.425 174.900 175.328 -0.005 0.000 1.273 114 H CA -0.754 55.315 56.048 0.035 0.000 1.171 114 H CB 0.778 30.520 29.762 -0.033 0.000 1.898 114 H HN -0.141 nan 8.280 nan 0.000 0.562 115 Q N 1.692 121.562 119.800 0.117 0.000 2.377 115 Q HA 0.278 4.618 4.340 -0.000 0.000 0.249 115 Q C -0.141 175.848 176.000 -0.020 0.000 1.005 115 Q CA -0.379 55.443 55.803 0.031 0.000 0.912 115 Q CB 0.766 29.509 28.738 0.009 0.000 1.223 115 Q HN 0.319 nan 8.270 nan 0.000 0.459 116 I N 2.147 122.694 120.570 -0.038 0.000 2.385 116 I HA 0.318 4.488 4.170 -0.000 0.000 0.294 116 I C 0.346 176.366 176.117 -0.161 0.000 0.988 116 I CA -0.337 60.863 61.300 -0.166 0.000 1.265 116 I CB 1.142 39.024 38.000 -0.198 0.000 1.388 116 I HN 0.307 nan 8.210 nan 0.000 0.480 117 K N 6.290 126.526 120.400 -0.274 0.000 2.604 117 K HA 0.310 4.630 4.320 -0.000 0.000 0.247 117 K C -1.608 174.800 176.600 -0.319 0.000 0.956 117 K CA -0.470 55.702 56.287 -0.191 0.000 0.896 117 K CB 0.968 33.378 32.500 -0.150 0.000 1.131 117 K HN 0.384 nan 8.250 nan 0.000 0.440 118 W N 2.801 123.902 121.300 -0.332 0.000 2.272 118 W HA 0.177 4.837 4.660 -0.000 0.000 0.318 118 W C 0.306 176.368 176.519 -0.762 0.000 1.255 118 W CA -0.212 56.744 57.345 -0.648 0.000 1.200 118 W CB 0.874 29.754 29.460 -0.967 0.000 1.170 118 W HN 0.468 nan 8.180 nan 0.000 0.549 119 E N 3.618 123.523 120.200 -0.491 0.000 2.141 119 E HA 0.220 4.570 4.350 -0.000 0.000 0.259 119 E C -1.544 174.886 176.600 -0.284 0.000 0.883 119 E CA -0.750 55.440 56.400 -0.349 0.000 0.744 119 E CB 0.480 30.051 29.700 -0.216 0.000 1.150 119 E HN 0.501 nan 8.360 nan 0.000 0.420 120 W N 6.089 127.456 121.300 0.110 0.000 2.367 120 W HA 0.270 4.930 4.660 -0.000 0.000 0.329 120 W C 0.593 177.168 176.519 0.093 0.000 1.066 120 W CA -1.017 56.386 57.345 0.098 0.000 1.435 120 W CB 0.638 30.128 29.460 0.051 0.000 1.296 120 W HN 0.259 nan 8.180 nan 0.000 0.401 127 H N 0.453 119.536 119.070 0.021 0.000 2.589 127 H HA 0.312 4.868 4.556 -0.000 0.000 0.335 127 H C -2.065 173.231 175.328 -0.052 0.000 1.019 127 H CA -1.719 54.328 56.048 -0.001 0.000 1.213 127 H CB 2.441 32.227 29.762 0.041 0.000 1.472 127 H HN -0.121 nan 8.280 nan 0.000 0.508 128 P HA -0.251 nan 4.420 nan 0.000 0.216 128 P C 1.089 178.312 177.300 -0.129 0.000 1.167 128 P CA 1.691 64.755 63.100 -0.060 0.000 0.933 128 P CB 0.611 32.264 31.700 -0.077 0.000 0.793 129 E N -0.825 119.188 120.200 -0.311 0.000 2.031 129 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 129 E C 1.801 178.279 176.600 -0.203 0.000 0.994 129 E CA 1.628 57.731 56.400 -0.494 0.000 0.800 129 E CB -1.113 27.650 29.700 -1.561 0.000 0.752 129 E HN 0.337 nan 8.360 nan 0.000 0.447 130 N N 0.682 119.345 118.700 -0.061 0.000 2.149 130 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 130 N C 1.483 177.051 175.510 0.097 0.000 1.019 130 N CA 1.336 54.468 53.050 0.137 0.000 0.857 130 N CB -0.078 38.557 38.487 0.246 0.000 0.997 130 N HN 0.247 nan 8.380 nan 0.000 0.426 131 E N 0.076 120.310 120.200 0.056 0.000 2.150 131 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 131 E C 1.948 178.564 176.600 0.027 0.000 0.985 131 E CA 0.558 56.982 56.400 0.039 0.000 0.814 131 E CB 0.013 29.722 29.700 0.015 0.000 0.752 131 E HN 0.277 nan 8.360 nan 0.000 0.466 132 R N 0.246 120.749 120.500 0.005 0.000 2.090 132 R HA -0.075 4.265 4.340 -0.000 0.000 0.228 132 R C 2.161 178.484 176.300 0.039 0.000 1.110 132 R CA 1.183 57.286 56.100 0.005 0.000 0.973 132 R CB -0.232 30.052 30.300 -0.027 0.000 0.869 132 R HN 0.171 nan 8.270 nan 0.000 0.440 133 C N 0.265 119.607 119.300 0.071 0.000 2.446 133 C HA -0.072 4.388 4.460 -0.000 0.000 0.277 133 C C 2.221 177.275 174.990 0.107 0.000 1.275 133 C CA 1.022 60.110 59.018 0.118 0.000 1.727 133 C CB -0.814 27.030 27.740 0.174 0.000 2.010 133 C HN 0.627 nan 8.230 nan 0.000 0.486 134 D N 0.554 121.011 120.400 0.095 0.000 2.149 134 D HA -0.158 4.482 4.640 -0.000 0.000 0.198 134 D C 2.095 178.430 176.300 0.059 0.000 0.990 134 D CA 1.438 55.487 54.000 0.083 0.000 0.839 134 D CB -0.167 40.678 40.800 0.075 0.000 0.948 134 D HN 0.548 nan 8.370 nan 0.000 0.460 135 E N -0.456 119.770 120.200 0.045 0.000 2.051 135 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 135 E C 2.369 178.983 176.600 0.024 0.000 0.991 135 E CA 0.648 57.064 56.400 0.027 0.000 0.799 135 E CB -0.084 29.626 29.700 0.017 0.000 0.748 135 E HN 0.378 nan 8.360 nan 0.000 0.449 136 L N 0.499 121.741 121.223 0.032 0.000 2.046 136 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 136 L C 2.574 179.452 176.870 0.014 0.000 1.077 136 L CA 1.049 55.902 54.840 0.022 0.000 0.747 136 L CB -0.447 41.639 42.059 0.045 0.000 0.896 136 L HN 0.150 nan 8.230 nan 0.000 0.432 137 A N 0.126 122.973 122.820 0.046 0.000 1.877 137 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 137 A C 2.386 179.985 177.584 0.026 0.000 1.186 137 A CA 1.473 53.539 52.037 0.048 0.000 0.620 137 A CB -0.473 18.587 19.000 0.099 0.000 0.822 137 A HN 0.312 nan 8.150 nan 0.000 0.443 138 R N -0.554 119.963 120.500 0.028 0.000 2.096 138 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 138 R C 2.436 178.738 176.300 0.002 0.000 1.127 138 R CA 1.189 57.300 56.100 0.018 0.000 0.968 138 R CB -0.481 29.831 30.300 0.020 0.000 0.861 138 R HN 0.516 nan 8.270 nan 0.000 0.440 139 A N 1.249 124.067 122.820 -0.004 0.000 1.930 139 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 139 A C 2.346 179.912 177.584 -0.031 0.000 1.175 139 A CA 1.577 53.604 52.037 -0.016 0.000 0.627 139 A CB -0.445 18.544 19.000 -0.017 0.000 0.815 139 A HN 0.389 nan 8.150 nan 0.000 0.443 140 A N -0.093 122.700 122.820 -0.044 0.000 1.872 140 A HA 0.233 4.553 4.320 -0.000 0.000 0.214 140 A C 2.495 180.050 177.584 -0.049 0.000 1.187 140 A CA 1.807 53.799 52.037 -0.074 0.000 0.614 140 A CB -1.035 17.889 19.000 -0.127 0.000 0.826 140 A HN 1.051 nan 8.150 nan 0.000 0.442 141 A N -0.977 121.832 122.820 -0.018 0.000 1.978 141 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 141 A C 2.034 179.613 177.584 -0.008 0.000 1.170 141 A CA 1.869 53.906 52.037 0.001 0.000 0.636 141 A CB -0.445 18.563 19.000 0.014 0.000 0.810 141 A HN 0.429 nan 8.150 nan 0.000 0.448 142 M N -0.897 118.695 119.600 -0.013 0.000 2.618 142 M HA 0.069 4.549 4.480 -0.000 0.000 0.240 142 M C 0.712 177.000 176.300 -0.021 0.000 1.123 142 M CA 0.654 55.946 55.300 -0.013 0.000 1.060 142 M CB -0.866 31.728 32.600 -0.010 0.000 1.535 142 M HN 0.614 nan 8.290 nan 0.000 0.507 143 N N 1.269 119.949 118.700 -0.033 0.000 2.664 143 N HA 0.163 4.903 4.740 -0.000 0.000 0.287 143 N C -2.727 172.746 175.510 -0.062 0.000 1.869 143 N CA -0.974 52.051 53.050 -0.042 0.000 0.832 143 N CB 1.469 39.929 38.487 -0.044 0.000 1.293 143 N HN -0.061 nan 8.380 nan 0.000 0.498 144 P HA 0.084 nan 4.420 nan 0.000 0.268 144 P C 0.317 177.558 177.300 -0.098 0.000 1.205 144 P CA 0.326 63.376 63.100 -0.083 0.000 0.771 144 P CB 1.583 33.260 31.700 -0.039 0.000 0.858 145 T N -0.483 113.976 114.554 -0.158 0.000 3.041 145 T HA 0.315 4.665 4.350 -0.000 0.000 0.276 145 T C 0.536 175.142 174.700 -0.157 0.000 0.948 145 T CA -0.104 61.915 62.100 -0.135 0.000 0.885 145 T CB -0.028 68.763 68.868 -0.129 0.000 1.175 145 T HN 0.213 nan 8.240 nan 0.000 0.529 146 L N 0.628 121.698 121.223 -0.255 0.000 2.257 146 L HA 0.698 5.038 4.340 -0.000 0.000 0.257 146 L C -0.572 176.264 176.870 -0.055 0.000 1.033 146 L CA -1.202 53.506 54.840 -0.221 0.000 0.835 146 L CB 2.354 44.144 42.059 -0.449 0.000 1.398 146 L HN 0.144 nan 8.230 nan 0.000 0.429 147 E N 0.330 120.591 120.200 0.102 0.000 2.195 147 E HA 0.117 4.467 4.350 -0.000 0.000 0.271 147 E C -1.406 175.424 176.600 0.382 0.000 0.923 147 E CA -0.667 55.855 56.400 0.204 0.000 0.790 147 E CB 1.745 31.519 29.700 0.123 0.000 1.155 147 E HN 0.472 nan 8.360 nan 0.000 0.402 148 D N 3.342 123.936 120.400 0.323 0.000 2.517 148 D HA 0.012 4.652 4.640 -0.000 0.000 0.220 148 D C 1.016 177.399 176.300 0.138 0.000 1.158 148 D CA -0.064 54.023 54.000 0.145 0.000 0.992 148 D CB 0.515 41.286 40.800 -0.049 0.000 1.058 148 D HN 0.547 nan 8.370 nan 0.000 0.516 149 T N -0.380 114.251 114.554 0.129 0.000 2.897 149 T HA -0.096 4.253 4.350 -0.000 0.000 0.271 149 T C 1.774 176.513 174.700 0.064 0.000 1.084 149 T CA 0.898 63.053 62.100 0.091 0.000 1.123 149 T CB -0.130 68.782 68.868 0.074 0.000 0.865 149 T HN 0.292 nan 8.240 nan 0.000 0.496 150 G N -0.549 108.284 108.800 0.054 0.000 2.985 150 G HA2 0.146 4.106 3.960 -0.000 0.000 0.209 150 G HA3 0.146 4.106 3.960 -0.000 0.000 0.209 150 G C 0.051 174.991 174.900 0.066 0.000 1.165 150 G CA -0.598 44.521 45.100 0.032 0.000 0.776 150 G HN 0.686 nan 8.290 nan 0.000 0.541 151 Y N 1.937 122.217 120.300 -0.033 0.000 2.359 151 Y HA 0.389 4.939 4.550 -0.000 0.000 0.334 151 Y C 0.654 176.544 175.900 -0.016 0.000 1.058 151 Y CA -0.677 57.405 58.100 -0.030 0.000 1.244 151 Y CB 0.591 39.034 38.460 -0.029 0.000 1.187 151 Y HN 0.150 nan 8.280 nan 0.000 0.510 152 Q N 0.000 119.418 119.800 -0.637 0.000 2.315 152 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 152 Q CA 0.000 55.480 55.803 -0.538 0.000 1.022 152 Q CB 0.000 28.573 28.738 -0.275 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481