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 2wp7_1_A DATA FIRST_RESID 4 DATA SEQUENCE PNLYPVKLYV YDLSKGLARR LSPIMLGKQL EGIWHTSIVV HKDEFFFGSS DATA SEQUENCE GISSCTPGGT LLGPPDSVVD VGNTEVTEEI FLEYLSSLGE SLFRGEAYNL DATA SEQUENCE FEHNCNTFSN EVAQFLTGRK IPSYITDLPS EVLSTPFGQA LRPFLDSIQI DATA SEQUENCE QPPGGNSVG 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.235 177.300 -0.108 0.000 1.155 4 P CA 0.000 63.063 63.100 -0.061 0.000 0.800 4 P CB 0.000 31.668 31.700 -0.054 0.000 0.726 5 N N 1.522 120.144 118.700 -0.130 0.000 2.483 5 N HA 0.237 4.973 4.740 -0.006 0.000 0.264 5 N C -0.193 175.048 175.510 -0.448 0.000 1.197 5 N CA 0.223 53.103 53.050 -0.284 0.000 0.927 5 N CB 0.815 39.135 38.487 -0.278 0.000 1.065 5 N HN 0.338 nan 8.380 nan 0.000 0.461 6 L N 2.983 123.906 121.223 -0.499 0.000 2.329 6 L HA 0.421 4.758 4.340 -0.006 0.000 0.279 6 L C -0.888 175.654 176.870 -0.548 0.000 1.014 6 L CA -0.854 53.739 54.840 -0.413 0.000 0.814 6 L CB 0.790 42.724 42.059 -0.208 0.000 1.257 6 L HN 0.392 nan 8.230 nan 0.000 0.424 7 Y N 3.120 123.380 120.300 -0.068 0.000 2.331 7 Y HA 0.373 4.920 4.550 -0.005 0.000 0.334 7 Y C -2.124 173.687 175.900 -0.149 0.000 0.960 7 Y CA -2.854 55.184 58.100 -0.103 0.000 1.130 7 Y CB 1.264 39.621 38.460 -0.171 0.000 1.164 7 Y HN 0.367 nan 8.280 nan 0.000 0.458 8 P HA 0.056 nan 4.420 nan 0.000 0.268 8 P C -0.683 176.581 177.300 -0.060 0.000 1.205 8 P CA 0.124 63.212 63.100 -0.021 0.000 0.771 8 P CB 1.639 33.340 31.700 0.001 0.000 0.858 9 V N 4.611 124.483 119.914 -0.070 0.000 2.448 9 V HA 0.346 4.462 4.120 -0.006 0.000 0.295 9 V C 0.310 176.386 176.094 -0.031 0.000 1.025 9 V CA -0.512 61.733 62.300 -0.092 0.000 0.859 9 V CB 1.683 33.429 31.823 -0.128 0.000 0.988 9 V HN 0.475 nan 8.190 nan 0.000 0.431 10 K N 3.633 124.034 120.400 0.002 0.000 2.267 10 K HA 0.663 4.979 4.320 -0.006 0.000 0.246 10 K C -1.145 175.516 176.600 0.101 0.000 0.954 10 K CA -0.910 55.423 56.287 0.076 0.000 0.824 10 K CB 2.921 35.529 32.500 0.180 0.000 1.167 10 K HN 0.506 nan 8.250 nan 0.000 0.431 11 L N 2.543 123.846 121.223 0.133 0.000 2.294 11 L HA 0.344 4.681 4.340 -0.006 0.000 0.283 11 L C -1.387 175.629 176.870 0.244 0.000 1.015 11 L CA -0.481 54.441 54.840 0.136 0.000 0.831 11 L CB 0.368 42.454 42.059 0.046 0.000 1.217 11 L HN 0.322 nan 8.230 nan 0.000 0.420 12 Y N 4.444 124.748 120.300 0.007 0.000 2.336 12 Y HA 0.429 4.976 4.550 -0.006 0.000 0.335 12 Y C 0.036 175.862 175.900 -0.124 0.000 1.046 12 Y CA -0.613 57.435 58.100 -0.087 0.000 1.198 12 Y CB 1.356 39.803 38.460 -0.022 0.000 1.182 12 Y HN 0.290 nan 8.280 nan 0.000 0.502 13 V N 6.145 125.963 119.914 -0.160 0.000 2.417 13 V HA 0.354 4.470 4.120 -0.006 0.000 0.291 13 V C -0.997 175.024 176.094 -0.122 0.000 1.024 13 V CA -1.131 61.135 62.300 -0.056 0.000 0.861 13 V CB 0.769 32.556 31.823 -0.059 0.000 0.985 13 V HN 0.514 nan 8.190 nan 0.000 0.436 14 Y N 1.795 122.251 120.300 0.260 0.000 2.376 14 Y HA 0.468 5.015 4.550 -0.005 0.000 0.340 14 Y C -0.002 176.102 175.900 0.340 0.000 0.965 14 Y CA -0.981 57.280 58.100 0.269 0.000 1.078 14 Y CB 1.712 40.334 38.460 0.270 0.000 1.193 14 Y HN 0.613 nan 8.280 nan 0.000 0.452 15 D N 3.651 124.284 120.400 0.389 0.000 2.456 15 D HA 0.188 4.824 4.640 -0.006 0.000 0.219 15 D C 0.610 176.962 176.300 0.086 0.000 1.126 15 D CA 0.020 54.113 54.000 0.156 0.000 0.890 15 D CB 0.692 41.519 40.800 0.045 0.000 1.025 15 D HN 0.646 nan 8.370 nan 0.000 0.511 16 L N 2.405 123.665 121.223 0.063 0.000 2.189 16 L HA -0.189 4.147 4.340 -0.006 0.000 0.214 16 L C 2.177 179.028 176.870 -0.031 0.000 1.097 16 L CA 1.374 56.219 54.840 0.008 0.000 0.764 16 L CB -0.499 41.547 42.059 -0.021 0.000 0.900 16 L HN 0.414 nan 8.230 nan 0.000 0.436 17 S N -1.832 113.827 115.700 -0.070 0.000 2.603 17 S HA -0.031 4.435 4.470 -0.006 0.000 0.220 17 S C 0.904 175.475 174.600 -0.047 0.000 0.967 17 S CA -0.252 57.905 58.200 -0.071 0.000 0.920 17 S CB -0.016 63.117 63.200 -0.113 0.000 0.773 17 S HN 0.228 nan 8.310 nan 0.000 0.529 18 K N 0.906 121.291 120.400 -0.024 0.000 3.156 18 K HA -0.203 4.113 4.320 -0.006 0.000 0.266 18 K C 1.078 177.671 176.600 -0.012 0.000 0.966 18 K CA 0.801 57.088 56.287 0.000 0.000 0.719 18 K CB -2.288 30.217 32.500 0.008 0.000 1.333 18 K HN 1.132 nan 8.250 nan 0.000 0.468 19 G N -0.788 107.992 108.800 -0.033 0.000 2.234 19 G HA2 -0.371 3.585 3.960 -0.006 0.000 0.260 19 G HA3 -0.371 3.585 3.960 -0.006 0.000 0.260 19 G C 0.957 175.831 174.900 -0.042 0.000 0.987 19 G CA 0.405 45.487 45.100 -0.030 0.000 0.625 19 G HN 0.336 nan 8.290 nan 0.000 0.532 20 L N 0.259 121.454 121.223 -0.046 0.000 2.093 20 L HA 0.105 4.441 4.340 -0.006 0.000 0.208 20 L C 3.266 180.098 176.870 -0.062 0.000 1.085 20 L CA 1.650 56.463 54.840 -0.044 0.000 0.755 20 L CB -0.592 41.447 42.059 -0.034 0.000 0.904 20 L HN 0.421 nan 8.230 nan 0.000 0.435 21 A N 0.060 122.824 122.820 -0.093 0.000 2.015 21 A HA -0.220 4.097 4.320 -0.006 0.000 0.219 21 A C 2.417 179.940 177.584 -0.102 0.000 1.163 21 A CA 1.394 53.361 52.037 -0.117 0.000 0.646 21 A CB -0.542 18.354 19.000 -0.174 0.000 0.806 21 A HN 0.352 nan 8.150 nan 0.000 0.448 22 R N -0.322 120.127 120.500 -0.084 0.000 2.081 22 R HA -0.116 4.220 4.340 -0.006 0.000 0.235 22 R C 2.167 178.444 176.300 -0.038 0.000 1.131 22 R CA 1.767 57.836 56.100 -0.051 0.000 0.960 22 R CB -0.144 30.139 30.300 -0.028 0.000 0.856 22 R HN 0.547 nan 8.270 nan 0.000 0.436 23 R N -0.554 119.923 120.500 -0.038 0.000 2.146 23 R HA 0.116 4.452 4.340 -0.006 0.000 0.206 23 R C 2.089 178.366 176.300 -0.038 0.000 1.049 23 R CA 0.445 56.527 56.100 -0.030 0.000 1.029 23 R CB 0.065 30.352 30.300 -0.021 0.000 0.949 23 R HN 0.205 nan 8.270 nan 0.000 0.471 24 L N 1.538 122.732 121.223 -0.049 0.000 2.599 24 L HA 0.019 4.356 4.340 -0.006 0.000 0.230 24 L C 2.220 179.034 176.870 -0.094 0.000 1.141 24 L CA 0.367 55.172 54.840 -0.057 0.000 0.877 24 L CB -0.053 41.977 42.059 -0.048 0.000 1.009 24 L HN 0.224 nan 8.230 nan 0.000 0.447 25 S N -0.036 115.604 115.700 -0.100 0.000 2.383 25 S HA -0.014 4.452 4.470 -0.006 0.000 0.227 25 S C -0.561 173.967 174.600 -0.121 0.000 1.026 25 S CA 0.525 58.643 58.200 -0.136 0.000 0.981 25 S CB -1.384 61.751 63.200 -0.109 0.000 0.818 25 S HN 0.197 nan 8.310 nan 0.000 0.472 26 P HA 0.142 nan 4.420 nan 0.000 0.221 26 P C 1.324 178.592 177.300 -0.053 0.000 1.150 26 P CA 0.645 63.713 63.100 -0.053 0.000 0.800 26 P CB -0.048 31.633 31.700 -0.032 0.000 0.787 27 I N -2.430 118.105 120.570 -0.059 0.000 3.793 27 I HA 0.078 4.244 4.170 -0.006 0.000 0.315 27 I C 1.495 177.580 176.117 -0.052 0.000 1.275 27 I CA 0.623 61.899 61.300 -0.040 0.000 1.214 27 I CB 0.098 38.084 38.000 -0.024 0.000 1.018 27 I HN -0.105 nan 8.210 nan 0.000 0.439 28 M N -1.208 118.311 119.600 -0.135 0.000 2.925 28 M HA 0.114 4.590 4.480 -0.006 0.000 0.249 28 M C 1.169 177.263 176.300 -0.344 0.000 1.439 28 M CA 0.690 55.851 55.300 -0.233 0.000 1.217 28 M CB 0.344 32.684 32.600 -0.433 0.000 1.245 28 M HN 0.048 nan 8.290 nan 0.000 0.552 29 L N -0.414 120.588 121.223 -0.368 0.000 2.590 29 L HA 0.412 4.748 4.340 -0.006 0.000 0.227 29 L C 1.239 178.067 176.870 -0.069 0.000 1.099 29 L CA 0.545 55.243 54.840 -0.237 0.000 0.872 29 L CB -0.253 41.646 42.059 -0.266 0.000 1.088 29 L HN 0.521 nan 8.230 nan 0.000 0.479 30 G N 0.474 109.235 108.800 -0.065 0.000 2.198 30 G HA2 -0.337 3.619 3.960 -0.006 0.000 0.260 30 G HA3 -0.337 3.619 3.960 -0.006 0.000 0.260 30 G C 0.271 175.161 174.900 -0.016 0.000 1.025 30 G CA 0.789 45.875 45.100 -0.023 0.000 0.769 30 G HN 0.392 nan 8.290 nan 0.000 0.507 31 K N -0.941 119.440 120.400 -0.032 0.000 2.527 31 K HA 0.556 4.872 4.320 -0.006 0.000 0.260 31 K C -0.587 176.001 176.600 -0.021 0.000 0.937 31 K CA -0.939 55.340 56.287 -0.014 0.000 0.826 31 K CB 1.287 33.787 32.500 0.000 0.000 1.359 31 K HN 0.030 nan 8.250 nan 0.000 0.434 32 Q N 3.858 123.657 119.800 -0.003 0.000 2.361 32 Q HA 0.338 4.675 4.340 -0.006 0.000 0.250 32 Q C -1.405 174.606 176.000 0.017 0.000 1.023 32 Q CA -0.048 55.755 55.803 -0.001 0.000 0.915 32 Q CB 0.400 29.142 28.738 0.007 0.000 1.238 32 Q HN 0.487 nan 8.270 nan 0.000 0.451 33 L N 2.885 124.108 121.223 -0.001 0.000 2.334 33 L HA 0.420 4.756 4.340 -0.006 0.000 0.275 33 L C 0.871 177.747 176.870 0.010 0.000 1.036 33 L CA -0.719 54.133 54.840 0.020 0.000 0.807 33 L CB 1.547 43.590 42.059 -0.027 0.000 1.231 33 L HN 0.574 nan 8.230 nan 0.000 0.438 34 E N 1.258 121.507 120.200 0.081 0.000 2.472 34 E HA 0.288 4.634 4.350 -0.006 0.000 0.196 34 E C 0.462 176.967 176.600 -0.159 0.000 1.033 34 E CA 0.070 56.528 56.400 0.097 0.000 0.886 34 E CB 1.250 31.137 29.700 0.313 0.000 0.944 34 E HN 0.811 nan 8.360 nan 0.000 0.492 35 G N 0.372 108.849 108.800 -0.538 0.000 2.325 35 G HA2 0.286 4.242 3.960 -0.006 0.000 0.297 35 G HA3 0.286 4.242 3.960 -0.006 0.000 0.297 35 G C -1.394 172.791 174.900 -1.192 0.000 1.448 35 G CA -0.990 43.455 45.100 -1.093 0.000 0.838 35 G HN 0.004 nan 8.290 nan 0.000 0.579 36 I N 1.209 121.308 120.570 -0.785 0.000 2.316 36 I HA 0.232 4.399 4.170 -0.006 0.000 0.286 36 I C -0.397 175.569 176.117 -0.251 0.000 1.107 36 I CA -0.396 60.655 61.300 -0.415 0.000 1.219 36 I CB 0.316 38.203 38.000 -0.188 0.000 1.455 36 I HN 0.394 nan 8.210 nan 0.000 0.498 37 W N 4.524 125.903 121.300 0.132 0.000 2.381 37 W HA 0.173 4.828 4.660 -0.008 0.000 0.321 37 W C 0.557 177.190 176.519 0.189 0.000 1.407 37 W CA -0.326 57.108 57.345 0.149 0.000 1.274 37 W CB 0.018 29.533 29.460 0.092 0.000 1.310 37 W HN 0.452 nan 8.180 nan 0.000 0.551 38 H N 2.217 121.526 119.070 0.398 0.000 2.547 38 H HA 0.529 5.080 4.556 -0.008 0.000 0.342 38 H C -0.275 175.292 175.328 0.398 0.000 1.048 38 H CA -0.559 55.667 56.048 0.297 0.000 1.204 38 H CB 1.263 31.119 29.762 0.157 0.000 1.493 38 H HN 0.346 nan 8.280 nan 0.000 0.511 39 T N 1.810 116.233 114.554 -0.218 0.000 2.916 39 T HA 0.755 5.102 4.350 -0.006 0.000 0.292 39 T C -0.661 174.004 174.700 -0.058 0.000 1.064 39 T CA -0.480 61.606 62.100 -0.023 0.000 1.011 39 T CB 1.494 70.397 68.868 0.058 0.000 1.152 39 T HN 0.784 nan 8.240 nan 0.000 0.510 40 S N 0.348 116.156 115.700 0.180 0.000 2.607 40 S HA 0.716 5.182 4.470 -0.006 0.000 0.273 40 S C -1.350 173.410 174.600 0.265 0.000 1.148 40 S CA -1.072 57.308 58.200 0.300 0.000 0.833 40 S CB 1.325 64.733 63.200 0.345 0.000 1.130 40 S HN 0.758 nan 8.310 nan 0.000 0.470 41 I N 2.002 122.769 120.570 0.329 0.000 2.377 41 I HA 0.476 4.642 4.170 -0.006 0.000 0.293 41 I C -0.720 175.521 176.117 0.206 0.000 0.987 41 I CA -0.833 60.602 61.300 0.225 0.000 1.185 41 I CB 1.530 39.665 38.000 0.224 0.000 1.341 41 I HN 0.572 nan 8.210 nan 0.000 0.455 42 V N 7.399 127.317 119.914 0.008 0.000 2.357 42 V HA 0.594 4.711 4.120 -0.006 0.000 0.284 42 V C -0.182 175.897 176.094 -0.024 0.000 1.018 42 V CA -0.580 61.663 62.300 -0.096 0.000 0.841 42 V CB 2.390 33.918 31.823 -0.492 0.000 0.991 42 V HN 0.537 nan 8.190 nan 0.000 0.437 43 V N 4.633 124.583 119.914 0.059 0.000 3.120 43 V HA 0.561 4.677 4.120 -0.006 0.000 0.303 43 V C -0.193 175.915 176.094 0.023 0.000 1.238 43 V CA -0.470 61.749 62.300 -0.135 0.000 1.008 43 V CB 2.068 33.605 31.823 -0.476 0.000 1.064 43 V HN 0.963 nan 8.190 nan 0.000 0.434 44 H N 5.316 124.379 119.070 -0.013 0.000 2.713 44 H HA -0.111 4.441 4.556 -0.007 0.000 0.311 44 H C 0.984 176.359 175.328 0.079 0.000 1.175 44 H CA 0.956 57.002 56.048 -0.003 0.000 1.143 44 H CB -0.966 28.772 29.762 -0.040 0.000 1.434 44 H HN 0.833 nan 8.280 nan 0.000 0.418 45 K N -1.609 118.880 120.400 0.149 0.000 3.349 45 K HA -0.159 4.157 4.320 -0.006 0.000 0.310 45 K C -0.229 176.406 176.600 0.058 0.000 1.267 45 K CA 1.470 57.816 56.287 0.098 0.000 0.920 45 K CB -0.829 31.731 32.500 0.099 0.000 1.240 45 K HN 0.556 nan 8.250 nan 0.000 0.453 46 D N 0.416 120.855 120.400 0.065 0.000 2.601 46 D HA 0.248 4.884 4.640 -0.006 0.000 0.230 46 D C -0.580 175.528 176.300 -0.320 0.000 1.106 46 D CA -0.493 53.418 54.000 -0.149 0.000 0.873 46 D CB 1.633 42.287 40.800 -0.243 0.000 1.515 46 D HN 0.090 nan 8.370 nan 0.000 0.468 47 E N 0.906 120.842 120.200 -0.439 0.000 2.175 47 E HA 0.439 4.785 4.350 -0.006 0.000 0.278 47 E C -1.293 175.073 176.600 -0.389 0.000 0.969 47 E CA -0.470 55.765 56.400 -0.276 0.000 0.796 47 E CB 0.714 30.353 29.700 -0.101 0.000 1.104 47 E HN 0.162 nan 8.360 nan 0.000 0.395 48 F N 5.076 125.216 119.950 0.318 0.000 2.529 48 F HA 0.523 5.044 4.527 -0.010 0.000 0.320 48 F C -0.481 175.624 175.800 0.507 0.000 1.118 48 F CA -0.758 57.450 58.000 0.346 0.000 0.915 48 F CB 1.124 40.382 39.000 0.431 0.000 1.161 48 F HN 0.400 nan 8.300 nan 0.000 0.445 49 F N 1.001 121.080 119.950 0.214 0.000 2.685 49 F HA 0.753 5.279 4.527 -0.002 0.000 0.315 49 F C -2.114 173.479 175.800 -0.345 0.000 1.126 49 F CA -1.710 56.314 58.000 0.039 0.000 0.950 49 F CB 1.622 40.713 39.000 0.151 0.000 1.360 49 F HN 0.304 nan 8.300 nan 0.000 0.469 50 F N 0.975 120.711 119.950 -0.356 0.000 2.520 50 F HA 0.902 5.422 4.527 -0.012 0.000 0.322 50 F C -0.275 175.616 175.800 0.151 0.000 1.103 50 F CA -0.726 57.058 58.000 -0.360 0.000 0.926 50 F CB 1.713 40.419 39.000 -0.491 0.000 1.154 50 F HN 0.922 nan 8.300 nan 0.000 0.453 51 G N 1.614 110.039 108.800 -0.626 0.000 2.870 51 G HA2 0.330 4.286 3.960 -0.006 0.000 0.299 51 G HA3 0.330 4.286 3.960 -0.006 0.000 0.299 51 G C -0.043 174.406 174.900 -0.752 0.000 1.324 51 G CA -0.203 44.557 45.100 -0.567 0.000 0.808 51 G HN 0.839 nan 8.290 nan 0.000 0.535 52 S N -0.773 114.538 115.700 -0.648 0.000 2.465 52 S HA -0.076 4.391 4.470 -0.006 0.000 0.241 52 S C 1.820 176.279 174.600 -0.235 0.000 1.000 52 S CA 1.938 59.889 58.200 -0.415 0.000 0.964 52 S CB -0.112 62.868 63.200 -0.367 0.000 0.763 52 S HN 0.344 nan 8.310 nan 0.000 0.512 53 S N 0.839 116.401 115.700 -0.229 0.000 2.548 53 S HA 0.539 5.005 4.470 -0.006 0.000 0.215 53 S C 1.141 175.680 174.600 -0.102 0.000 0.976 53 S CA 0.202 58.321 58.200 -0.136 0.000 0.908 53 S CB -0.102 63.024 63.200 -0.123 0.000 0.781 53 S HN 1.122 nan 8.310 nan 0.000 0.519 54 G N 1.589 110.309 108.800 -0.134 0.000 2.451 54 G HA2 -0.165 3.791 3.960 -0.006 0.000 0.208 54 G HA3 -0.165 3.791 3.960 -0.006 0.000 0.208 54 G C -0.686 174.238 174.900 0.040 0.000 1.248 54 G CA -0.838 44.316 45.100 0.090 0.000 0.989 54 G HN 0.271 nan 8.290 nan 0.000 0.559 55 I N 1.733 122.330 120.570 0.045 0.000 2.416 55 I HA 0.448 4.614 4.170 -0.006 0.000 0.288 55 I C 0.508 176.451 176.117 -0.289 0.000 1.051 55 I CA 0.077 61.255 61.300 -0.203 0.000 1.375 55 I CB 1.091 38.971 38.000 -0.201 0.000 1.407 55 I HN 0.471 nan 8.210 nan 0.000 0.516 56 S N 3.783 119.148 115.700 -0.558 0.000 2.632 56 S HA 0.710 5.177 4.470 -0.006 0.000 0.289 56 S C -0.588 173.666 174.600 -0.576 0.000 1.115 56 S CA -0.777 57.065 58.200 -0.597 0.000 0.889 56 S CB 2.174 64.871 63.200 -0.839 0.000 1.116 56 S HN 0.744 nan 8.310 nan 0.000 0.486 57 S N -0.502 115.008 115.700 -0.317 0.000 2.595 57 S HA 0.914 5.380 4.470 -0.006 0.000 0.281 57 S C -0.568 173.964 174.600 -0.113 0.000 1.117 57 S CA -0.808 57.227 58.200 -0.275 0.000 0.873 57 S CB 0.789 63.796 63.200 -0.321 0.000 1.108 57 S HN 1.436 nan 8.310 nan 0.000 0.477 58 C N -0.465 118.778 119.300 -0.095 0.000 3.306 58 C HA 0.860 5.316 4.460 -0.006 0.000 0.335 58 C C 0.199 175.156 174.990 -0.055 0.000 1.382 58 C CA -0.256 58.760 59.018 -0.003 0.000 1.254 58 C CB 0.595 28.412 27.740 0.129 0.000 1.555 58 C HN 1.282 nan 8.230 nan 0.000 0.463 59 T N -0.688 113.859 114.554 -0.011 0.000 2.926 59 T HA 0.483 4.829 4.350 -0.006 0.000 0.307 59 T C -2.553 172.161 174.700 0.023 0.000 1.059 59 T CA -0.496 61.602 62.100 -0.004 0.000 1.122 59 T CB -0.217 68.666 68.868 0.024 0.000 0.972 59 T HN 0.729 nan 8.240 nan 0.000 0.545 60 P HA 0.200 nan 4.420 nan 0.000 0.260 60 P C 1.117 178.558 177.300 0.235 0.000 1.172 60 P CA 1.271 64.415 63.100 0.073 0.000 0.760 60 P CB -0.070 31.670 31.700 0.065 0.000 0.773 61 G N 2.954 111.969 108.800 0.358 0.000 2.179 61 G HA2 -0.244 3.713 3.960 -0.006 0.000 0.257 61 G HA3 -0.244 3.713 3.960 -0.006 0.000 0.257 61 G C 0.933 175.941 174.900 0.180 0.000 1.010 61 G CA 0.095 45.391 45.100 0.326 0.000 0.736 61 G HN 0.792 nan 8.290 nan 0.000 0.513 62 G N -0.355 108.523 108.800 0.129 0.000 3.284 62 G HA2 0.459 4.415 3.960 -0.006 0.000 0.236 62 G HA3 0.459 4.415 3.960 -0.006 0.000 0.236 62 G C 0.883 175.804 174.900 0.036 0.000 1.158 62 G CA 1.422 46.566 45.100 0.073 0.000 0.774 62 G HN 1.309 nan 8.290 nan 0.000 0.545 63 T N -2.480 112.071 114.554 -0.006 0.000 2.852 63 T HA 0.349 4.696 4.350 -0.006 0.000 0.281 63 T C 1.429 176.085 174.700 -0.073 0.000 0.993 63 T CA -0.625 61.426 62.100 -0.082 0.000 0.933 63 T CB 1.177 69.882 68.868 -0.273 0.000 1.187 63 T HN -0.097 nan 8.240 nan 0.000 0.559 64 L N 0.076 121.238 121.223 -0.102 0.000 2.265 64 L HA 0.186 4.523 4.340 -0.006 0.000 0.215 64 L C 2.152 178.972 176.870 -0.082 0.000 1.117 64 L CA 1.320 56.112 54.840 -0.079 0.000 0.782 64 L CB -0.972 41.034 42.059 -0.088 0.000 0.914 64 L HN 0.707 nan 8.230 nan 0.000 0.441 65 L N -0.745 120.392 121.223 -0.143 0.000 2.362 65 L HA 0.142 4.478 4.340 -0.006 0.000 0.219 65 L C 1.547 178.443 176.870 0.044 0.000 1.134 65 L CA 0.374 55.148 54.840 -0.110 0.000 0.807 65 L CB -1.347 40.513 42.059 -0.332 0.000 0.927 65 L HN 0.510 nan 8.230 nan 0.000 0.447 66 G N -0.191 108.645 108.800 0.060 0.000 2.553 66 G HA2 -0.230 3.726 3.960 -0.006 0.000 0.242 66 G HA3 -0.230 3.726 3.960 -0.006 0.000 0.242 66 G C -2.587 172.443 174.900 0.217 0.000 1.277 66 G CA -0.771 44.396 45.100 0.111 0.000 0.910 66 G HN 0.101 nan 8.290 nan 0.000 0.576 67 P HA 0.309 nan 4.420 nan 0.000 0.271 67 P C -1.989 175.333 177.300 0.038 0.000 1.218 67 P CA -0.695 62.460 63.100 0.091 0.000 0.780 67 P CB 0.538 32.249 31.700 0.018 0.000 0.901 68 P HA 0.056 nan 4.420 nan 0.000 0.274 68 P C -0.128 176.954 177.300 -0.362 0.000 1.237 68 P CA 0.073 62.735 63.100 -0.730 0.000 0.793 68 P CB 1.011 32.047 31.700 -1.107 0.000 0.977 69 D N -0.751 119.496 120.400 -0.255 0.000 2.234 69 D HA -0.018 4.618 4.640 -0.006 0.000 0.205 69 D C 0.589 176.818 176.300 -0.118 0.000 0.962 69 D CA 1.431 55.380 54.000 -0.084 0.000 0.855 69 D CB 0.394 41.233 40.800 0.065 0.000 0.951 69 D HN 0.286 nan 8.370 nan 0.000 0.500 70 S N -0.377 115.201 115.700 -0.203 0.000 2.533 70 S HA 0.374 4.840 4.470 -0.006 0.000 0.271 70 S C -1.418 173.021 174.600 -0.269 0.000 1.143 70 S CA -0.692 57.398 58.200 -0.184 0.000 0.891 70 S CB 1.800 64.937 63.200 -0.104 0.000 1.105 70 S HN -0.204 nan 8.310 nan 0.000 0.468 71 V N 4.482 124.253 119.914 -0.237 0.000 2.357 71 V HA 0.531 4.647 4.120 -0.006 0.000 0.284 71 V C -0.395 175.655 176.094 -0.073 0.000 1.018 71 V CA -0.542 61.630 62.300 -0.213 0.000 0.841 71 V CB 1.397 33.073 31.823 -0.246 0.000 0.991 71 V HN 0.708 nan 8.190 nan 0.000 0.437 72 V N 3.797 123.700 119.914 -0.018 0.000 2.435 72 V HA 0.314 4.430 4.120 -0.006 0.000 0.290 72 V C -0.089 176.013 176.094 0.015 0.000 1.030 72 V CA -0.630 61.664 62.300 -0.009 0.000 0.881 72 V CB 1.966 33.777 31.823 -0.021 0.000 0.983 72 V HN 0.953 nan 8.190 nan 0.000 0.445 73 D N 3.433 123.834 120.400 0.001 0.000 2.339 73 D HA 0.263 4.899 4.640 -0.006 0.000 0.256 73 D C 0.614 176.907 176.300 -0.011 0.000 1.214 73 D CA -0.048 53.952 54.000 0.001 0.000 0.877 73 D CB 1.645 42.441 40.800 -0.007 0.000 1.111 73 D HN 0.210 nan 8.370 nan 0.000 0.478 74 V N 3.223 123.128 119.914 -0.015 0.000 2.426 74 V HA 0.427 4.544 4.120 -0.006 0.000 0.242 74 V C 1.365 177.436 176.094 -0.040 0.000 1.036 74 V CA 1.189 63.472 62.300 -0.029 0.000 1.044 74 V CB -0.635 31.167 31.823 -0.036 0.000 0.688 74 V HN 0.850 nan 8.190 nan 0.000 0.462 75 G N -0.610 108.163 108.800 -0.045 0.000 2.351 75 G HA2 0.097 4.053 3.960 -0.006 0.000 0.279 75 G HA3 0.097 4.053 3.960 -0.006 0.000 0.279 75 G C -1.813 173.050 174.900 -0.063 0.000 1.297 75 G CA -0.638 44.430 45.100 -0.052 0.000 0.886 75 G HN 0.105 nan 8.290 nan 0.000 0.493 76 N N -0.358 118.301 118.700 -0.069 0.000 2.430 76 N HA 0.767 5.503 4.740 -0.006 0.000 0.298 76 N C -0.878 174.579 175.510 -0.089 0.000 1.130 76 N CA -0.151 52.855 53.050 -0.074 0.000 0.894 76 N CB 1.967 40.409 38.487 -0.074 0.000 1.209 76 N HN 0.660 nan 8.380 nan 0.000 0.503 77 T N -0.653 113.857 114.554 -0.074 0.000 2.906 77 T HA 0.314 4.660 4.350 -0.006 0.000 0.295 77 T C 0.126 174.842 174.700 0.027 0.000 1.061 77 T CA -0.412 61.638 62.100 -0.083 0.000 1.000 77 T CB 1.085 69.856 68.868 -0.162 0.000 1.103 77 T HN 0.424 nan 8.240 nan 0.000 0.486 78 E N 1.203 121.402 120.200 -0.001 0.000 2.472 78 E HA 0.185 4.532 4.350 -0.006 0.000 0.196 78 E C 0.112 176.804 176.600 0.154 0.000 1.033 78 E CA -0.042 56.403 56.400 0.076 0.000 0.886 78 E CB 0.631 30.324 29.700 -0.012 0.000 0.944 78 E HN 0.347 nan 8.360 nan 0.000 0.492 79 V N 3.377 123.326 119.914 0.058 0.000 2.485 79 V HA -0.040 4.076 4.120 -0.006 0.000 0.287 79 V C 0.911 177.104 176.094 0.165 0.000 1.022 79 V CA 0.196 62.534 62.300 0.063 0.000 1.067 79 V CB 0.327 32.139 31.823 -0.020 0.000 0.967 79 V HN 0.265 nan 8.190 nan 0.000 0.479 80 T N 1.487 116.111 114.554 0.116 0.000 2.754 80 T HA 0.198 4.545 4.350 -0.006 0.000 0.286 80 T C 1.060 175.656 174.700 -0.175 0.000 0.997 80 T CA -0.040 62.017 62.100 -0.072 0.000 0.982 80 T CB 1.085 69.937 68.868 -0.027 0.000 1.027 80 T HN 0.640 nan 8.240 nan 0.000 0.529 81 E N 0.699 120.519 120.200 -0.634 0.000 2.038 81 E HA -0.224 4.122 4.350 -0.006 0.000 0.195 81 E C 2.129 178.691 176.600 -0.063 0.000 1.000 81 E CA 2.214 58.331 56.400 -0.472 0.000 0.803 81 E CB -0.456 28.934 29.700 -0.518 0.000 0.750 81 E HN 0.923 nan 8.360 nan 0.000 0.448 82 E N 0.104 120.267 120.200 -0.061 0.000 2.110 82 E HA -0.181 4.165 4.350 -0.006 0.000 0.193 82 E C 2.205 178.832 176.600 0.045 0.000 0.988 82 E CA 1.500 57.900 56.400 0.000 0.000 0.804 82 E CB -0.457 29.240 29.700 -0.005 0.000 0.745 82 E HN 0.424 nan 8.360 nan 0.000 0.458 83 I N 0.045 120.661 120.570 0.077 0.000 2.353 83 I HA -0.146 4.020 4.170 -0.006 0.000 0.248 83 I C 2.251 178.500 176.117 0.220 0.000 1.119 83 I CA 0.671 62.050 61.300 0.132 0.000 1.417 83 I CB -0.276 37.807 38.000 0.139 0.000 1.078 83 I HN 0.108 nan 8.210 nan 0.000 0.421 84 F N 1.877 121.867 119.950 0.067 0.000 2.113 84 F HA -0.160 4.366 4.527 -0.001 0.000 0.297 84 F C 2.189 178.019 175.800 0.050 0.000 1.103 84 F CA 1.572 59.629 58.000 0.096 0.000 1.248 84 F CB -0.411 38.620 39.000 0.052 0.000 0.999 84 F HN -0.119 nan 8.300 nan 0.000 0.475 85 L N -0.129 121.038 121.223 -0.093 0.000 2.083 85 L HA -0.214 4.122 4.340 -0.006 0.000 0.209 85 L C 2.351 179.123 176.870 -0.163 0.000 1.083 85 L CA 1.658 56.376 54.840 -0.203 0.000 0.752 85 L CB -0.761 41.268 42.059 -0.050 0.000 0.899 85 L HN 0.175 nan 8.230 nan 0.000 0.433 86 E N -0.835 119.330 120.200 -0.059 0.000 2.110 86 E HA -0.263 4.083 4.350 -0.006 0.000 0.193 86 E C 1.980 178.543 176.600 -0.062 0.000 0.988 86 E CA 1.348 57.725 56.400 -0.037 0.000 0.804 86 E CB -0.153 29.558 29.700 0.019 0.000 0.745 86 E HN 0.445 nan 8.360 nan 0.000 0.458 87 Y N 1.371 121.551 120.300 -0.200 0.000 2.133 87 Y HA -0.178 4.371 4.550 -0.002 0.000 0.287 87 Y C 1.851 177.537 175.900 -0.357 0.000 1.134 87 Y CA 1.376 59.297 58.100 -0.298 0.000 1.133 87 Y CB -0.308 37.952 38.460 -0.333 0.000 0.987 87 Y HN -0.067 nan 8.280 nan 0.000 0.502 88 L N -0.677 120.173 121.223 -0.622 0.000 2.083 88 L HA -0.218 4.119 4.340 -0.006 0.000 0.209 88 L C 2.813 179.459 176.870 -0.373 0.000 1.083 88 L CA 1.641 56.102 54.840 -0.631 0.000 0.752 88 L CB -0.907 40.776 42.059 -0.626 0.000 0.899 88 L HN 0.292 nan 8.230 nan 0.000 0.433 89 S N -0.762 114.778 115.700 -0.267 0.000 2.359 89 S HA -0.239 4.227 4.470 -0.006 0.000 0.224 89 S C 2.317 176.827 174.600 -0.149 0.000 1.035 89 S CA 1.882 59.986 58.200 -0.160 0.000 1.018 89 S CB -0.174 62.960 63.200 -0.109 0.000 0.876 89 S HN 0.425 nan 8.310 nan 0.000 0.448 90 S N 0.509 116.100 115.700 -0.181 0.000 2.368 90 S HA 0.005 4.471 4.470 -0.006 0.000 0.225 90 S C 1.854 176.358 174.600 -0.160 0.000 1.030 90 S CA 1.358 59.469 58.200 -0.149 0.000 0.999 90 S CB -0.543 62.571 63.200 -0.142 0.000 0.844 90 S HN 0.582 nan 8.310 nan 0.000 0.459 91 L N 0.639 121.703 121.223 -0.265 0.000 2.056 91 L HA 0.015 4.351 4.340 -0.006 0.000 0.207 91 L C 2.852 179.722 176.870 -0.000 0.000 1.078 91 L CA 1.217 55.969 54.840 -0.146 0.000 0.749 91 L CB -1.139 40.752 42.059 -0.281 0.000 0.901 91 L HN 0.481 nan 8.230 nan 0.000 0.433 92 G N -0.418 108.353 108.800 -0.048 0.000 2.470 92 G HA2 -0.212 3.744 3.960 -0.006 0.000 0.220 92 G HA3 -0.212 3.744 3.960 -0.006 0.000 0.220 92 G C 1.338 176.250 174.900 0.020 0.000 1.121 92 G CA 0.458 45.569 45.100 0.017 0.000 0.766 92 G HN 0.457 nan 8.290 nan 0.000 0.553 93 E N -0.234 119.957 120.200 -0.016 0.000 2.472 93 E HA 0.083 4.429 4.350 -0.006 0.000 0.196 93 E C 2.158 178.747 176.600 -0.018 0.000 1.033 93 E CA 0.554 56.945 56.400 -0.015 0.000 0.886 93 E CB 0.485 30.168 29.700 -0.028 0.000 0.944 93 E HN 0.572 nan 8.360 nan 0.000 0.492 94 S N -0.126 115.562 115.700 -0.021 0.000 3.226 94 S HA 0.129 4.595 4.470 -0.006 0.000 0.195 94 S C 1.570 176.131 174.600 -0.066 0.000 0.793 94 S CA -0.290 57.888 58.200 -0.037 0.000 0.816 94 S CB -0.166 63.011 63.200 -0.038 0.000 0.847 94 S HN 0.084 nan 8.310 nan 0.000 0.630 95 L N -0.518 120.656 121.223 -0.083 0.000 2.616 95 L HA 0.489 4.825 4.340 -0.006 0.000 0.229 95 L C -0.060 176.543 176.870 -0.445 0.000 1.110 95 L CA 0.339 55.032 54.840 -0.245 0.000 0.884 95 L CB 0.116 42.023 42.059 -0.253 0.000 1.115 95 L HN 0.240 nan 8.230 nan 0.000 0.481 96 F N 0.278 120.184 119.950 -0.073 0.000 2.879 96 F HA 0.326 4.847 4.527 -0.011 0.000 0.354 96 F C 0.941 176.798 175.800 0.094 0.000 1.291 96 F CA -0.643 57.237 58.000 -0.200 0.000 1.238 96 F CB 0.196 38.900 39.000 -0.494 0.000 1.005 96 F HN -0.165 nan 8.300 nan 0.000 0.508 97 R N -0.506 120.122 120.500 0.214 0.000 2.637 97 R HA 0.290 4.626 4.340 -0.006 0.000 0.269 97 R C 1.659 178.179 176.300 0.368 0.000 1.089 97 R CA 0.328 56.557 56.100 0.216 0.000 1.177 97 R CB 0.384 30.739 30.300 0.092 0.000 1.091 97 R HN 0.436 nan 8.270 nan 0.000 0.540 98 G N 1.327 110.268 108.800 0.235 0.000 2.442 98 G HA2 -0.336 3.620 3.960 -0.006 0.000 0.219 98 G HA3 -0.336 3.620 3.960 -0.006 0.000 0.219 98 G C 1.150 176.144 174.900 0.158 0.000 1.141 98 G CA 1.197 46.388 45.100 0.152 0.000 0.763 98 G HN 0.778 nan 8.290 nan 0.000 0.554 99 E N 1.081 121.352 120.200 0.118 0.000 2.209 99 E HA 0.068 4.414 4.350 -0.006 0.000 0.196 99 E C 2.160 178.820 176.600 0.100 0.000 0.993 99 E CA 1.338 57.788 56.400 0.083 0.000 0.819 99 E CB -0.670 29.053 29.700 0.039 0.000 0.745 99 E HN 0.332 nan 8.360 nan 0.000 0.477 100 A N -0.223 122.679 122.820 0.137 0.000 2.235 100 A HA 0.042 4.358 4.320 -0.006 0.000 0.208 100 A C 0.269 177.974 177.584 0.201 0.000 1.172 100 A CA -0.149 51.897 52.037 0.014 0.000 0.786 100 A CB -0.768 18.097 19.000 -0.225 0.000 0.804 100 A HN 0.426 nan 8.150 nan 0.000 0.479 101 Y N 1.011 121.482 120.300 0.286 0.000 2.620 101 Y HA 0.277 4.822 4.550 -0.008 0.000 0.330 101 Y C 0.071 176.074 175.900 0.172 0.000 1.186 101 Y CA 0.364 58.635 58.100 0.284 0.000 1.467 101 Y CB 0.133 38.565 38.460 -0.048 0.000 1.262 101 Y HN 0.347 nan 8.280 nan 0.000 0.550 102 N N 5.205 123.647 118.700 -0.429 0.000 2.454 102 N HA 0.137 4.873 4.740 -0.006 0.000 0.291 102 N C -0.121 175.131 175.510 -0.430 0.000 1.079 102 N CA -0.635 52.288 53.050 -0.211 0.000 0.893 102 N CB 1.153 39.641 38.487 0.002 0.000 1.512 102 N HN 0.670 nan 8.380 nan 0.000 0.497 103 L N 3.319 124.394 121.223 -0.247 0.000 2.051 103 L HA -0.050 4.286 4.340 -0.006 0.000 0.214 103 L C 0.709 177.375 176.870 -0.340 0.000 1.076 103 L CA 2.074 56.736 54.840 -0.295 0.000 0.758 103 L CB -0.487 41.301 42.059 -0.452 0.000 0.890 103 L HN 0.697 nan 8.230 nan 0.000 0.433 104 F N -0.947 118.999 119.950 -0.007 0.000 2.317 104 F HA 0.072 4.595 4.527 -0.006 0.000 0.290 104 F C 2.239 178.052 175.800 0.022 0.000 1.075 104 F CA 0.990 59.002 58.000 0.019 0.000 1.380 104 F CB -0.257 38.758 39.000 0.026 0.000 1.093 104 F HN 0.069 nan 8.300 nan 0.000 0.524 105 E N -2.386 117.939 120.200 0.208 0.000 2.511 105 E HA 0.064 4.411 4.350 -0.006 0.000 0.209 105 E C -0.381 176.311 176.600 0.153 0.000 0.986 105 E CA 0.187 56.681 56.400 0.155 0.000 0.974 105 E CB 0.435 30.219 29.700 0.141 0.000 1.030 105 E HN 0.248 nan 8.360 nan 0.000 0.490 106 H N 1.012 120.064 119.070 -0.029 0.000 2.696 106 H HA 0.150 4.702 4.556 -0.007 0.000 0.221 106 H C -0.901 174.404 175.328 -0.037 0.000 1.399 106 H CA -0.747 55.295 56.048 -0.009 0.000 1.408 106 H CB -0.189 29.538 29.762 -0.059 0.000 1.853 106 H HN 0.112 nan 8.280 nan 0.000 0.546 107 N N -1.041 117.667 118.700 0.013 0.000 2.879 107 N HA 0.111 4.847 4.740 -0.006 0.000 0.329 107 N C 1.650 177.438 175.510 0.463 0.000 1.337 107 N CA -0.183 52.869 53.050 0.005 0.000 0.844 107 N CB -0.196 38.279 38.487 -0.021 0.000 1.236 107 N HN 0.242 nan 8.380 nan 0.000 0.601 108 C N -1.793 117.823 119.300 0.527 0.000 2.411 108 C HA 0.044 4.500 4.460 -0.006 0.000 0.279 108 C C 1.589 176.816 174.990 0.396 0.000 1.288 108 C CA 0.491 59.827 59.018 0.530 0.000 1.764 108 C CB -1.438 26.583 27.740 0.469 0.000 1.974 108 C HN 0.605 nan 8.230 nan 0.000 0.498 109 N N 1.145 120.010 118.700 0.275 0.000 2.354 109 N HA -0.042 4.694 4.740 -0.006 0.000 0.179 109 N C 1.758 177.356 175.510 0.147 0.000 1.021 109 N CA 1.794 54.950 53.050 0.177 0.000 0.887 109 N CB -0.677 37.891 38.487 0.135 0.000 0.974 109 N HN 0.609 nan 8.380 nan 0.000 0.437 110 T N 1.256 115.915 114.554 0.175 0.000 2.746 110 T HA -0.105 4.241 4.350 -0.006 0.000 0.267 110 T C 1.613 176.396 174.700 0.138 0.000 1.039 110 T CA 0.735 62.909 62.100 0.124 0.000 1.142 110 T CB -0.389 68.511 68.868 0.053 0.000 0.866 110 T HN 0.198 nan 8.240 nan 0.000 0.444 111 F N 2.377 122.321 119.950 -0.009 0.000 2.051 111 F HA -0.142 4.382 4.527 -0.003 0.000 0.296 111 F C 2.547 178.244 175.800 -0.171 0.000 1.122 111 F CA 1.537 59.310 58.000 -0.378 0.000 1.201 111 F CB -0.767 38.027 39.000 -0.344 0.000 0.978 111 F HN 0.029 nan 8.300 nan 0.000 0.472 112 S N 0.521 116.167 115.700 -0.091 0.000 2.383 112 S HA -0.267 4.200 4.470 -0.006 0.000 0.229 112 S C 1.800 176.309 174.600 -0.152 0.000 1.030 112 S CA 1.507 59.617 58.200 -0.151 0.000 1.002 112 S CB -0.759 62.489 63.200 0.081 0.000 0.829 112 S HN 0.519 nan 8.310 nan 0.000 0.467 113 N N 1.325 119.979 118.700 -0.077 0.000 2.084 113 N HA -0.120 4.616 4.740 -0.006 0.000 0.190 113 N C 1.589 177.064 175.510 -0.057 0.000 1.030 113 N CA 1.548 54.568 53.050 -0.049 0.000 0.849 113 N CB -0.255 38.225 38.487 -0.011 0.000 1.012 113 N HN 0.513 nan 8.380 nan 0.000 0.423 114 E N -0.589 119.565 120.200 -0.078 0.000 2.106 114 E HA -0.089 4.257 4.350 -0.006 0.000 0.192 114 E C 1.937 178.523 176.600 -0.023 0.000 0.984 114 E CA 0.865 57.247 56.400 -0.029 0.000 0.806 114 E CB 0.080 29.785 29.700 0.008 0.000 0.750 114 E HN 0.159 nan 8.360 nan 0.000 0.458 115 V N 1.418 121.216 119.914 -0.194 0.000 2.358 115 V HA -0.230 3.886 4.120 -0.006 0.000 0.246 115 V C 2.346 178.450 176.094 0.016 0.000 1.047 115 V CA 1.731 63.991 62.300 -0.066 0.000 1.035 115 V CB -0.618 30.988 31.823 -0.361 0.000 0.658 115 V HN 0.293 nan 8.190 nan 0.000 0.452 116 A N -0.666 122.121 122.820 -0.055 0.000 1.883 116 A HA -0.315 4.001 4.320 -0.006 0.000 0.217 116 A C 2.165 179.730 177.584 -0.031 0.000 1.186 116 A CA 2.106 54.115 52.037 -0.047 0.000 0.624 116 A CB -0.542 18.428 19.000 -0.051 0.000 0.822 116 A HN 0.611 nan 8.150 nan 0.000 0.444 117 Q N -1.925 117.873 119.800 -0.002 0.000 2.096 117 Q HA -0.185 4.151 4.340 -0.006 0.000 0.204 117 Q C 1.905 177.913 176.000 0.014 0.000 0.982 117 Q CA 1.753 57.561 55.803 0.008 0.000 0.850 117 Q CB -0.320 28.439 28.738 0.034 0.000 0.901 117 Q HN 0.762 nan 8.270 nan 0.000 0.422 118 F N 0.719 120.607 119.950 -0.104 0.000 2.113 118 F HA -0.137 4.388 4.527 -0.003 0.000 0.297 118 F C 1.634 177.307 175.800 -0.211 0.000 1.103 118 F CA 1.232 59.124 58.000 -0.180 0.000 1.248 118 F CB -0.036 38.770 39.000 -0.324 0.000 0.999 118 F HN -0.044 nan 8.300 nan 0.000 0.475 119 L N -0.554 120.516 121.223 -0.254 0.000 2.179 119 L HA -0.074 4.262 4.340 -0.006 0.000 0.208 119 L C 2.035 178.745 176.870 -0.268 0.000 1.096 119 L CA 1.710 56.349 54.840 -0.336 0.000 0.779 119 L CB -0.695 41.233 42.059 -0.219 0.000 0.922 119 L HN 0.383 nan 8.230 nan 0.000 0.443 120 T N -5.990 108.454 114.554 -0.184 0.000 3.016 120 T HA 0.295 4.641 4.350 -0.006 0.000 0.271 120 T C 1.316 175.949 174.700 -0.112 0.000 0.968 120 T CA 0.462 62.478 62.100 -0.140 0.000 0.891 120 T CB 1.094 69.900 68.868 -0.103 0.000 1.149 120 T HN 0.322 nan 8.240 nan 0.000 0.524 121 G N 1.900 110.637 108.800 -0.106 0.000 2.179 121 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.260 121 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.260 121 G C 0.048 174.920 174.900 -0.047 0.000 0.977 121 G CA 0.086 45.142 45.100 -0.073 0.000 0.641 121 G HN 0.742 nan 8.290 nan 0.000 0.533 122 R N 0.281 120.753 120.500 -0.047 0.000 2.664 122 R HA 0.588 4.924 4.340 -0.006 0.000 0.286 122 R C 0.474 176.756 176.300 -0.029 0.000 0.967 122 R CA -0.616 55.463 56.100 -0.035 0.000 0.933 122 R CB 1.380 31.657 30.300 -0.039 0.000 1.146 122 R HN 0.437 nan 8.270 nan 0.000 0.468 123 K N 2.827 123.214 120.400 -0.022 0.000 2.095 123 K HA 0.419 4.735 4.320 -0.006 0.000 0.252 123 K C 0.164 176.744 176.600 -0.032 0.000 0.977 123 K CA -0.729 55.545 56.287 -0.021 0.000 0.900 123 K CB 1.027 33.520 32.500 -0.011 0.000 1.060 123 K HN 0.589 nan 8.250 nan 0.000 0.449 124 I N -2.254 118.289 120.570 -0.044 0.000 3.021 124 I HA 0.328 4.495 4.170 -0.006 0.000 0.303 124 I C -2.322 173.743 176.117 -0.087 0.000 1.044 124 I CA -2.845 58.413 61.300 -0.070 0.000 1.266 124 I CB 0.280 38.228 38.000 -0.087 0.000 1.447 124 I HN 0.412 nan 8.210 nan 0.000 0.593 125 P HA 0.004 nan 4.420 nan 0.000 0.262 125 P C 0.622 177.817 177.300 -0.174 0.000 1.182 125 P CA 0.090 63.119 63.100 -0.119 0.000 0.761 125 P CB 0.766 32.404 31.700 -0.104 0.000 0.795 126 S N 2.929 118.610 115.700 -0.031 0.000 2.400 126 S HA -0.272 4.195 4.470 -0.006 0.000 0.232 126 S C 1.849 176.463 174.600 0.025 0.000 1.025 126 S CA 1.377 59.580 58.200 0.004 0.000 0.993 126 S CB -1.609 61.623 63.200 0.054 0.000 0.808 126 S HN 0.610 nan 8.310 nan 0.000 0.478 127 Y N 1.159 121.463 120.300 0.008 0.000 2.384 127 Y HA 0.106 4.652 4.550 -0.005 0.000 0.289 127 Y C 1.800 177.749 175.900 0.083 0.000 1.152 127 Y CA 0.603 58.728 58.100 0.043 0.000 1.258 127 Y CB -0.582 37.879 38.460 0.003 0.000 0.979 127 Y HN 0.261 nan 8.280 nan 0.000 0.549 128 I N 0.806 121.011 120.570 -0.608 0.000 2.296 128 I HA -0.185 3.981 4.170 -0.006 0.000 0.242 128 I C 2.575 178.686 176.117 -0.009 0.000 1.087 128 I CA 1.600 62.673 61.300 -0.378 0.000 1.393 128 I CB -0.587 37.057 38.000 -0.593 0.000 1.093 128 I HN 0.410 nan 8.210 nan 0.000 0.421 129 T N -2.526 112.001 114.554 -0.044 0.000 2.915 129 T HA -0.109 4.237 4.350 -0.006 0.000 0.269 129 T C 1.262 176.015 174.700 0.088 0.000 1.071 129 T CA 1.104 63.227 62.100 0.039 0.000 1.132 129 T CB -0.332 68.546 68.868 0.016 0.000 0.878 129 T HN 0.128 nan 8.240 nan 0.000 0.479 130 D N 0.460 120.917 120.400 0.096 0.000 2.349 130 D HA 0.175 4.811 4.640 -0.006 0.000 0.215 130 D C 1.748 178.145 176.300 0.161 0.000 1.016 130 D CA -0.097 53.975 54.000 0.120 0.000 0.870 130 D CB -0.175 40.692 40.800 0.111 0.000 0.917 130 D HN 0.244 nan 8.370 nan 0.000 0.524 131 L N 1.496 122.840 121.223 0.201 0.000 1.990 131 L HA -0.127 4.209 4.340 -0.006 0.000 0.213 131 L C -0.932 176.064 176.870 0.209 0.000 1.072 131 L CA 2.208 57.182 54.840 0.223 0.000 0.755 131 L CB -1.373 40.848 42.059 0.270 0.000 0.889 131 L HN -0.023 nan 8.230 nan 0.000 0.432 132 P HA -0.181 nan 4.420 nan 0.000 0.215 132 P C 1.990 179.474 177.300 0.305 0.000 1.157 132 P CA 2.217 65.540 63.100 0.372 0.000 0.874 132 P CB -0.274 31.674 31.700 0.414 0.000 0.790 133 S N -0.718 115.090 115.700 0.180 0.000 2.402 133 S HA -0.163 4.303 4.470 -0.006 0.000 0.229 133 S C 1.880 176.533 174.600 0.087 0.000 1.021 133 S CA 1.094 59.347 58.200 0.088 0.000 0.974 133 S CB -1.115 62.127 63.200 0.071 0.000 0.800 133 S HN 0.201 nan 8.310 nan 0.000 0.484 134 E N 0.665 120.937 120.200 0.120 0.000 2.106 134 E HA -0.040 4.306 4.350 -0.006 0.000 0.192 134 E C 2.040 178.708 176.600 0.113 0.000 0.984 134 E CA 1.179 57.643 56.400 0.107 0.000 0.806 134 E CB -0.202 29.569 29.700 0.120 0.000 0.750 134 E HN 0.427 nan 8.360 nan 0.000 0.458 135 V N 1.163 121.173 119.914 0.160 0.000 2.407 135 V HA -0.191 3.926 4.120 -0.006 0.000 0.245 135 V C 2.223 178.433 176.094 0.194 0.000 1.041 135 V CA 1.153 63.576 62.300 0.206 0.000 1.040 135 V CB -0.288 31.717 31.823 0.302 0.000 0.671 135 V HN 0.273 nan 8.190 nan 0.000 0.455 136 L N 0.954 122.240 121.223 0.106 0.000 2.131 136 L HA -0.103 4.233 4.340 -0.006 0.000 0.210 136 L C 2.007 178.871 176.870 -0.010 0.000 1.092 136 L CA 1.660 56.467 54.840 -0.054 0.000 0.759 136 L CB -0.460 41.432 42.059 -0.277 0.000 0.903 136 L HN 0.531 nan 8.230 nan 0.000 0.435 137 S N -0.804 114.910 115.700 0.023 0.000 2.930 137 S HA 0.097 4.563 4.470 -0.006 0.000 0.257 137 S C 0.375 175.006 174.600 0.052 0.000 1.208 137 S CA -0.214 58.003 58.200 0.027 0.000 1.233 137 S CB -0.954 62.263 63.200 0.028 0.000 0.900 137 S HN 0.435 nan 8.310 nan 0.000 0.472 138 T N -3.333 111.267 114.554 0.077 0.000 2.868 138 T HA 0.554 4.900 4.350 -0.006 0.000 0.306 138 T C -2.840 171.932 174.700 0.120 0.000 1.224 138 T CA -1.669 60.494 62.100 0.104 0.000 1.012 138 T CB 1.451 70.404 68.868 0.141 0.000 1.221 138 T HN -0.179 nan 8.240 nan 0.000 0.499 139 P HA -0.008 nan 4.420 nan 0.000 0.215 139 P C 1.249 178.631 177.300 0.138 0.000 1.153 139 P CA 0.641 63.802 63.100 0.102 0.000 0.853 139 P CB -0.106 31.650 31.700 0.094 0.000 0.788 140 F N 0.718 120.693 119.950 0.041 0.000 2.043 140 F HA -0.192 4.331 4.527 -0.007 0.000 0.297 140 F C 2.314 178.157 175.800 0.072 0.000 1.121 140 F CA 2.389 60.423 58.000 0.057 0.000 1.199 140 F CB -1.155 37.879 39.000 0.056 0.000 0.968 140 F HN -0.125 nan 8.300 nan 0.000 0.478 141 G N -0.564 108.417 108.800 0.302 0.000 2.442 141 G HA2 -0.246 3.710 3.960 -0.006 0.000 0.219 141 G HA3 -0.246 3.710 3.960 -0.006 0.000 0.219 141 G C 1.455 176.374 174.900 0.032 0.000 1.141 141 G CA 0.761 45.966 45.100 0.174 0.000 0.763 141 G HN 0.376 nan 8.290 nan 0.000 0.554 142 Q N 0.338 120.151 119.800 0.022 0.000 2.167 142 Q HA 0.073 4.409 4.340 -0.006 0.000 0.202 142 Q C 2.884 178.874 176.000 -0.016 0.000 0.970 142 Q CA 1.281 57.079 55.803 -0.008 0.000 0.855 142 Q CB -0.510 28.230 28.738 0.002 0.000 0.911 142 Q HN 0.479 nan 8.270 nan 0.000 0.438 143 A N 0.253 123.052 122.820 -0.035 0.000 1.930 143 A HA -0.014 4.302 4.320 -0.006 0.000 0.215 143 A C 1.907 179.457 177.584 -0.056 0.000 1.176 143 A CA 0.698 52.706 52.037 -0.049 0.000 0.632 143 A CB -0.272 18.688 19.000 -0.067 0.000 0.819 143 A HN 0.304 nan 8.150 nan 0.000 0.445 144 L N -1.156 120.002 121.223 -0.108 0.000 2.607 144 L HA 0.159 4.495 4.340 -0.006 0.000 0.228 144 L C 2.202 179.122 176.870 0.084 0.000 1.123 144 L CA -0.039 54.785 54.840 -0.026 0.000 0.890 144 L CB -0.253 41.691 42.059 -0.191 0.000 1.103 144 L HN 0.422 nan 8.230 nan 0.000 0.468 145 R N 1.453 121.995 120.500 0.070 0.000 2.112 145 R HA -0.205 4.131 4.340 -0.006 0.000 0.242 145 R C -0.464 175.934 176.300 0.163 0.000 1.137 145 R CA 2.144 58.316 56.100 0.121 0.000 0.944 145 R CB -0.994 29.320 30.300 0.023 0.000 0.857 145 R HN 0.194 nan 8.270 nan 0.000 0.435 146 P HA -0.184 nan 4.420 nan 0.000 0.215 146 P C 1.015 178.434 177.300 0.198 0.000 1.157 146 P CA 1.173 64.353 63.100 0.134 0.000 0.874 146 P CB -0.229 31.530 31.700 0.098 0.000 0.790 147 F N 0.300 120.269 119.950 0.032 0.000 2.113 147 F HA -0.126 4.397 4.527 -0.007 0.000 0.297 147 F C 1.905 177.729 175.800 0.040 0.000 1.103 147 F CA 1.339 59.351 58.000 0.020 0.000 1.248 147 F CB -1.302 37.691 39.000 -0.013 0.000 0.999 147 F HN -0.249 nan 8.300 nan 0.000 0.475 148 L N 0.006 121.133 121.223 -0.160 0.000 2.079 148 L HA -0.226 4.111 4.340 -0.006 0.000 0.210 148 L C 2.090 178.876 176.870 -0.139 0.000 1.081 148 L CA 1.600 56.266 54.840 -0.289 0.000 0.752 148 L CB -0.869 41.181 42.059 -0.015 0.000 0.896 148 L HN 0.078 nan 8.230 nan 0.000 0.433 149 D N -0.619 119.845 120.400 0.108 0.000 2.350 149 D HA -0.084 4.552 4.640 -0.006 0.000 0.216 149 D C 2.001 178.348 176.300 0.078 0.000 0.968 149 D CA 0.796 54.879 54.000 0.138 0.000 0.894 149 D CB 0.277 41.195 40.800 0.197 0.000 0.909 149 D HN 0.207 nan 8.370 nan 0.000 0.520 150 S N -0.184 115.554 115.700 0.063 0.000 2.548 150 S HA 0.155 4.621 4.470 -0.006 0.000 0.215 150 S C 1.037 175.662 174.600 0.041 0.000 0.976 150 S CA -0.229 58.020 58.200 0.082 0.000 0.908 150 S CB 0.859 64.150 63.200 0.152 0.000 0.781 150 S HN 0.192 nan 8.310 nan 0.000 0.519 151 I N 2.859 123.404 120.570 -0.042 0.000 2.371 151 I HA 0.182 4.348 4.170 -0.006 0.000 0.290 151 I C -0.122 175.995 176.117 0.000 0.000 1.028 151 I CA -0.221 61.033 61.300 -0.077 0.000 1.345 151 I CB 0.678 38.544 38.000 -0.224 0.000 1.407 151 I HN 0.042 nan 8.210 nan 0.000 0.501 152 Q N 7.042 126.786 119.800 -0.093 0.000 2.342 152 Q HA 0.626 4.962 4.340 -0.006 0.000 0.267 152 Q C -0.785 174.947 176.000 -0.448 0.000 1.038 152 Q CA -0.647 54.966 55.803 -0.317 0.000 0.832 152 Q CB 3.227 31.808 28.738 -0.263 0.000 1.323 152 Q HN 0.562 nan 8.270 nan 0.000 0.448 153 I N 1.904 121.980 120.570 -0.825 0.000 2.465 153 I HA 0.276 4.442 4.170 -0.006 0.000 0.291 153 I C -0.488 175.344 176.117 -0.474 0.000 1.014 153 I CA -0.695 60.318 61.300 -0.478 0.000 1.093 153 I CB 1.958 39.813 38.000 -0.242 0.000 1.267 153 I HN 0.415 nan 8.210 nan 0.000 0.431 154 Q N 7.881 127.502 119.800 -0.299 0.000 2.961 154 Q HA 0.420 4.756 4.340 -0.006 0.000 0.223 154 Q C -2.721 173.191 176.000 -0.146 0.000 0.859 154 Q CA -1.392 54.297 55.803 -0.191 0.000 0.771 154 Q CB 1.474 30.099 28.738 -0.189 0.000 1.389 154 Q HN 0.237 nan 8.270 nan 0.000 0.460 155 P HA 0.181 nan 4.420 nan 0.000 0.266 155 P C -2.469 174.769 177.300 -0.103 0.000 1.215 155 P CA -0.674 62.274 63.100 -0.254 0.000 0.763 155 P CB 0.310 31.696 31.700 -0.523 0.000 0.806 156 P HA 0.117 nan 4.420 nan 0.000 0.272 156 P C 0.726 178.021 177.300 -0.007 0.000 1.230 156 P CA 0.311 63.393 63.100 -0.030 0.000 0.788 156 P CB 0.765 32.438 31.700 -0.044 0.000 0.949 157 G N -0.230 108.588 108.800 0.030 0.000 2.284 157 G HA2 -0.081 3.875 3.960 -0.006 0.000 0.201 157 G HA3 -0.081 3.875 3.960 -0.006 0.000 0.201 157 G C 0.386 175.340 174.900 0.090 0.000 0.998 157 G CA -0.086 45.039 45.100 0.042 0.000 0.651 157 G HN 0.898 nan 8.290 nan 0.000 0.489 158 G N 0.048 108.947 108.800 0.165 0.000 2.488 158 G HA2 0.634 4.590 3.960 -0.006 0.000 0.318 158 G HA3 0.634 4.590 3.960 -0.006 0.000 0.318 158 G C -0.462 174.444 174.900 0.010 0.000 1.188 158 G CA 0.018 45.199 45.100 0.134 0.000 0.944 158 G HN 1.014 nan 8.290 nan 0.000 0.495 159 N N -1.179 117.494 118.700 -0.045 0.000 2.240 159 N HA 0.456 5.192 4.740 -0.006 0.000 0.302 159 N C -0.499 174.959 175.510 -0.087 0.000 1.106 159 N CA -0.756 52.262 53.050 -0.053 0.000 0.778 159 N CB 1.825 40.296 38.487 -0.027 0.000 1.431 159 N HN 0.307 nan 8.380 nan 0.000 0.479 160 S N 0.253 115.908 115.700 -0.076 0.000 2.558 160 S HA 0.135 4.601 4.470 -0.006 0.000 0.287 160 S C 0.278 174.847 174.600 -0.052 0.000 1.321 160 S CA -0.594 57.560 58.200 -0.077 0.000 1.048 160 S CB 0.248 63.415 63.200 -0.054 0.000 0.844 160 S HN 0.393 nan 8.310 nan 0.000 0.512 161 V N 1.660 121.542 119.914 -0.053 0.000 2.966 161 V HA 0.929 5.045 4.120 -0.006 0.000 0.317 161 V C 0.812 176.884 176.094 -0.037 0.000 1.070 161 V CA 0.053 62.338 62.300 -0.024 0.000 1.008 161 V CB 1.712 33.526 31.823 -0.015 0.000 1.070 161 V HN 1.098 nan 8.190 nan 0.000 0.457 162 G N 0.000 108.779 108.800 -0.036 0.000 5.446 162 G HA2 0.000 3.956 3.960 -0.006 0.000 0.244 162 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 162 G CA 0.000 nan 45.100 nan 0.000 0.502 162 G HN 0.000 nan 8.290 nan 0.000 0.925