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 3aa5_1_X DATA FIRST_RESID 2 DATA SEQUENCE LKQVEIFTDG SCLGNPGPGG YGAILRYRGR EKTFSAGYTR TTNNRMELMA DATA SEQUENCE FIVALEALKE HCEVILSTDS QYVRQGITQW IHNWKKRGWK TADKKPVKNV DATA SEQUENCE DLWQRLDAAL GQHQIKWEWV KGHAGHPENE RCDELARAAA MNPTLEDTGY DATA SEQUENCE QVE 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 0.000 176.886 176.870 0.027 0.000 1.165 2 L CA 0.000 54.856 54.840 0.027 0.000 0.813 2 L CB 0.000 42.066 42.059 0.012 0.000 0.961 3 K N 1.819 122.231 120.400 0.021 0.000 1.991 3 K HA 0.051 4.207 4.320 -0.273 0.000 0.212 3 K C 0.767 177.385 176.600 0.030 0.000 1.049 3 K CA 1.566 57.866 56.287 0.021 0.000 0.932 3 K CB -0.382 32.127 32.500 0.014 0.000 0.717 3 K HN 0.595 nan 8.250 nan 0.000 0.441 4 Q N 0.193 120.005 119.800 0.019 0.000 2.230 4 Q HA 0.265 4.441 4.340 -0.273 0.000 0.248 4 Q C -0.637 175.375 176.000 0.021 0.000 0.915 4 Q CA -0.606 55.201 55.803 0.007 0.000 0.900 4 Q CB 1.928 30.649 28.738 -0.029 0.000 1.229 4 Q HN -0.166 nan 8.270 nan 0.000 0.439 5 V N 2.580 122.506 119.914 0.019 0.000 2.694 5 V HA -0.084 3.872 4.120 -0.273 0.000 0.306 5 V C 0.059 176.101 176.094 -0.086 0.000 1.054 5 V CA 0.677 62.982 62.300 0.008 0.000 1.161 5 V CB 0.207 31.973 31.823 -0.094 0.000 0.916 5 V HN 0.722 nan 8.190 nan 0.000 0.490 6 E N 4.732 124.888 120.200 -0.074 0.000 2.187 6 E HA 0.640 4.826 4.350 -0.273 0.000 0.268 6 E C -0.981 175.437 176.600 -0.303 0.000 0.896 6 E CA -0.547 55.710 56.400 -0.239 0.000 0.766 6 E CB 2.402 32.005 29.700 -0.163 0.000 1.142 6 E HN 0.525 nan 8.360 nan 0.000 0.408 7 I N 3.160 123.429 120.570 -0.502 0.000 2.509 7 I HA 0.424 4.430 4.170 -0.273 0.000 0.293 7 I C -1.057 174.703 176.117 -0.596 0.000 1.020 7 I CA -0.745 60.339 61.300 -0.361 0.000 1.088 7 I CB 1.022 38.891 38.000 -0.218 0.000 1.267 7 I HN 0.407 nan 8.210 nan 0.000 0.430 8 F N 2.795 122.731 119.950 -0.022 0.000 2.551 8 F HA 0.674 5.192 4.527 -0.016 0.000 0.316 8 F C 0.221 175.960 175.800 -0.101 0.000 1.089 8 F CA -0.579 57.406 58.000 -0.024 0.000 0.915 8 F CB 2.426 41.440 39.000 0.023 0.000 1.186 8 F HN 0.350 nan 8.300 nan 0.000 0.456 9 T N -1.228 113.331 114.554 0.009 0.000 2.883 9 T HA 0.704 4.890 4.350 -0.273 0.000 0.301 9 T C -1.805 172.888 174.700 -0.012 0.000 1.158 9 T CA -0.769 61.232 62.100 -0.165 0.000 1.007 9 T CB 2.549 70.943 68.868 -0.790 0.000 1.186 9 T HN 0.605 nan 8.240 nan 0.000 0.499 10 D N -1.077 119.340 120.400 0.029 0.000 2.654 10 D HA 0.602 5.078 4.640 -0.273 0.000 0.231 10 D C -0.588 175.781 176.300 0.114 0.000 1.239 10 D CA -0.333 53.721 54.000 0.091 0.000 0.790 10 D CB 1.841 42.720 40.800 0.131 0.000 1.480 10 D HN 0.993 nan 8.370 nan 0.000 0.442 11 G N 0.287 109.156 108.800 0.115 0.000 2.482 11 G HA2 0.550 4.346 3.960 -0.273 0.000 0.317 11 G HA3 0.550 4.346 3.960 -0.273 0.000 0.317 11 G C -1.333 173.622 174.900 0.091 0.000 1.241 11 G CA -0.627 44.543 45.100 0.117 0.000 0.967 11 G HN 0.372 nan 8.290 nan 0.000 0.482 12 S N -0.768 114.980 115.700 0.080 0.000 2.575 12 S HA 0.615 4.921 4.470 -0.273 0.000 0.278 12 S C -1.237 173.384 174.600 0.036 0.000 1.139 12 S CA -0.683 57.550 58.200 0.054 0.000 0.954 12 S CB 1.310 64.543 63.200 0.056 0.000 1.054 12 S HN 1.413 nan 8.310 nan 0.000 0.483 13 C N 6.666 125.976 119.300 0.017 0.000 2.947 13 C HA 0.431 4.727 4.460 -0.273 0.000 0.401 13 C C 0.733 175.720 174.990 -0.006 0.000 1.019 13 C CA -0.553 58.466 59.018 0.000 0.000 1.230 13 C CB -0.109 27.619 27.740 -0.020 0.000 1.644 13 C HN 1.059 nan 8.230 nan 0.000 0.523 14 L N 3.868 125.088 121.223 -0.004 0.000 2.270 14 L HA 0.280 4.456 4.340 -0.273 0.000 0.210 14 L C 1.709 178.574 176.870 -0.008 0.000 1.104 14 L CA 1.241 56.080 54.840 -0.002 0.000 0.804 14 L CB -0.328 41.732 42.059 0.002 0.000 0.937 14 L HN 0.852 nan 8.230 nan 0.000 0.450 15 G N -0.746 108.043 108.800 -0.019 0.000 2.511 15 G HA2 0.249 4.045 3.960 -0.273 0.000 0.316 15 G HA3 0.249 4.045 3.960 -0.273 0.000 0.316 15 G C -0.891 173.989 174.900 -0.034 0.000 1.210 15 G CA -0.296 44.790 45.100 -0.024 0.000 0.969 15 G HN 0.083 nan 8.290 nan 0.000 0.492 16 N N 0.574 119.260 118.700 -0.025 0.000 2.750 16 N HA 0.355 4.931 4.740 -0.273 0.000 0.253 16 N C -2.301 173.212 175.510 0.005 0.000 1.408 16 N CA -1.077 51.965 53.050 -0.014 0.000 0.780 16 N CB 1.207 39.702 38.487 0.014 0.000 1.191 16 N HN 0.399 nan 8.380 nan 0.000 0.511 17 P HA 0.757 nan 4.420 nan 0.000 0.280 17 P C -0.156 177.058 177.300 -0.143 0.000 1.272 17 P CA -0.441 62.528 63.100 -0.219 0.000 0.819 17 P CB 1.838 33.206 31.700 -0.554 0.000 1.122 18 G N -0.403 108.310 108.800 -0.145 0.000 2.606 18 G HA2 0.516 4.312 3.960 -0.273 0.000 0.300 18 G HA3 0.516 4.312 3.960 -0.273 0.000 0.300 18 G C -3.294 171.565 174.900 -0.068 0.000 1.360 18 G CA -1.053 43.998 45.100 -0.082 0.000 0.783 18 G HN 0.332 nan 8.290 nan 0.000 0.484 19 P HA 0.411 nan 4.420 nan 0.000 0.267 19 P C 0.205 177.512 177.300 0.011 0.000 1.205 19 P CA 0.370 63.469 63.100 -0.001 0.000 0.765 19 P CB 1.295 32.994 31.700 -0.001 0.000 0.828 20 G N 1.090 109.920 108.800 0.050 0.000 2.694 20 G HA2 0.751 4.547 3.960 -0.273 0.000 0.290 20 G HA3 0.751 4.547 3.960 -0.273 0.000 0.290 20 G C -1.156 173.816 174.900 0.120 0.000 1.386 20 G CA -0.785 44.350 45.100 0.059 0.000 0.872 20 G HN 0.665 nan 8.290 nan 0.000 0.475 21 G N -1.657 107.208 108.800 0.109 0.000 2.682 21 G HA2 0.765 4.561 3.960 -0.273 0.000 0.290 21 G HA3 0.765 4.561 3.960 -0.273 0.000 0.290 21 G C -1.721 173.273 174.900 0.156 0.000 1.425 21 G CA -0.483 44.688 45.100 0.119 0.000 0.807 21 G HN 1.480 nan 8.290 nan 0.000 0.482 22 Y N -1.704 118.663 120.300 0.112 0.000 2.581 22 Y HA 0.847 5.227 4.550 -0.282 0.000 0.345 22 Y C -0.059 175.889 175.900 0.080 0.000 1.036 22 Y CA -1.462 56.681 58.100 0.073 0.000 1.042 22 Y CB 1.746 40.237 38.460 0.051 0.000 1.289 22 Y HN 0.927 nan 8.280 nan 0.000 0.471 23 G N 0.542 109.514 108.800 0.287 0.000 2.591 23 G HA2 0.787 4.583 3.960 -0.273 0.000 0.306 23 G HA3 0.787 4.583 3.960 -0.273 0.000 0.306 23 G C -1.919 173.150 174.900 0.282 0.000 1.334 23 G CA -0.659 44.575 45.100 0.224 0.000 0.981 23 G HN 1.220 nan 8.290 nan 0.000 0.491 24 A N 1.344 124.354 122.820 0.317 0.000 2.515 24 A HA 0.822 4.978 4.320 -0.273 0.000 0.298 24 A C -1.202 176.577 177.584 0.326 0.000 1.059 24 A CA -0.555 51.635 52.037 0.254 0.000 0.698 24 A CB 1.359 20.460 19.000 0.169 0.000 1.289 24 A HN 0.688 nan 8.150 nan 0.000 0.404 25 I N 1.920 122.665 120.570 0.291 0.000 2.418 25 I HA 0.395 4.401 4.170 -0.273 0.000 0.287 25 I C -1.084 175.233 176.117 0.334 0.000 1.008 25 I CA -0.684 60.798 61.300 0.303 0.000 1.104 25 I CB 1.906 40.062 38.000 0.260 0.000 1.264 25 I HN 0.564 nan 8.210 nan 0.000 0.438 26 L N 7.408 128.828 121.223 0.329 0.000 2.298 26 L HA 0.522 4.697 4.340 -0.273 0.000 0.284 26 L C -0.480 176.535 176.870 0.241 0.000 1.013 26 L CA -0.198 54.802 54.840 0.266 0.000 0.824 26 L CB 1.115 43.391 42.059 0.361 0.000 1.221 26 L HN 0.516 nan 8.230 nan 0.000 0.418 27 R N 4.927 125.557 120.500 0.216 0.000 2.215 27 R HA 0.386 4.562 4.340 -0.273 0.000 0.336 27 R C -1.940 174.498 176.300 0.231 0.000 0.996 27 R CA -0.446 55.775 56.100 0.203 0.000 0.847 27 R CB 0.679 31.106 30.300 0.212 0.000 1.127 27 R HN 0.811 nan 8.270 nan 0.000 0.465 28 Y N 5.593 125.921 120.300 0.046 0.000 2.401 28 Y HA 0.248 4.631 4.550 -0.279 0.000 0.330 28 Y C -0.146 175.769 175.900 0.025 0.000 1.071 28 Y CA -0.855 57.263 58.100 0.029 0.000 1.049 28 Y CB 0.891 39.375 38.460 0.039 0.000 1.239 28 Y HN 0.726 nan 8.280 nan 0.000 0.437 29 R N 2.172 122.408 120.500 -0.441 0.000 3.982 29 R HA -0.227 3.949 4.340 -0.273 0.000 0.360 29 R C 0.600 176.825 176.300 -0.124 0.000 0.241 29 R CA 1.365 57.267 56.100 -0.329 0.000 1.177 29 R CB -1.728 28.326 30.300 -0.410 0.000 1.024 29 R HN 1.053 nan 8.270 nan 0.000 0.550 30 G N 2.419 111.155 108.800 -0.107 0.000 3.820 30 G HA2 0.307 4.103 3.960 -0.273 0.000 0.293 30 G HA3 0.307 4.103 3.960 -0.273 0.000 0.293 30 G C -0.003 174.878 174.900 -0.032 0.000 1.152 30 G CA -0.228 44.841 45.100 -0.051 0.000 0.921 30 G HN 0.065 nan 8.290 nan 0.000 0.544 31 R N -0.097 120.388 120.500 -0.025 0.000 2.836 31 R HA 0.499 4.675 4.340 -0.273 0.000 0.269 31 R C -1.339 174.989 176.300 0.045 0.000 1.010 31 R CA -0.827 55.274 56.100 0.001 0.000 0.930 31 R CB 1.665 31.957 30.300 -0.014 0.000 1.218 31 R HN 0.217 nan 8.270 nan 0.000 0.473 32 E N 1.510 121.731 120.200 0.035 0.000 2.145 32 E HA 0.303 4.489 4.350 -0.273 0.000 0.270 32 E C -1.087 175.521 176.600 0.014 0.000 0.906 32 E CA -0.409 56.022 56.400 0.051 0.000 0.761 32 E CB 1.257 30.979 29.700 0.036 0.000 1.116 32 E HN 0.235 nan 8.360 nan 0.000 0.408 33 K N 2.195 122.609 120.400 0.024 0.000 2.270 33 K HA 0.431 4.587 4.320 -0.273 0.000 0.255 33 K C -1.061 175.425 176.600 -0.191 0.000 0.936 33 K CA -0.697 55.511 56.287 -0.131 0.000 0.809 33 K CB 2.225 34.637 32.500 -0.147 0.000 1.131 33 K HN 0.310 nan 8.250 nan 0.000 0.427 34 T N 2.806 117.164 114.554 -0.327 0.000 2.792 34 T HA 0.522 4.708 4.350 -0.273 0.000 0.280 34 T C -0.986 173.513 174.700 -0.335 0.000 0.990 34 T CA -0.548 61.440 62.100 -0.187 0.000 0.960 34 T CB 0.261 69.076 68.868 -0.089 0.000 0.939 34 T HN 0.246 nan 8.240 nan 0.000 0.439 35 F N 1.435 121.443 119.950 0.096 0.000 2.532 35 F HA 0.749 5.106 4.527 -0.285 0.000 0.321 35 F C 0.560 176.430 175.800 0.117 0.000 1.089 35 F CA -0.765 57.322 58.000 0.146 0.000 0.926 35 F CB 2.236 41.386 39.000 0.249 0.000 1.168 35 F HN 0.505 nan 8.300 nan 0.000 0.459 36 S N 1.819 117.594 115.700 0.125 0.000 2.560 36 S HA 0.849 5.154 4.470 -0.273 0.000 0.283 36 S C -1.678 172.659 174.600 -0.439 0.000 1.141 36 S CA -0.207 57.826 58.200 -0.279 0.000 0.902 36 S CB 1.122 64.248 63.200 -0.123 0.000 1.104 36 S HN 1.305 nan 8.310 nan 0.000 0.454 37 A N 2.267 124.583 122.820 -0.840 0.000 2.610 37 A HA 0.917 5.073 4.320 -0.273 0.000 0.291 37 A C -0.205 177.204 177.584 -0.291 0.000 1.086 37 A CA -0.301 51.474 52.037 -0.436 0.000 0.677 37 A CB 1.061 19.901 19.000 -0.267 0.000 1.278 37 A HN 1.562 nan 8.150 nan 0.000 0.414 38 G N -0.355 108.323 108.800 -0.203 0.000 2.461 38 G HA2 0.606 4.402 3.960 -0.273 0.000 0.323 38 G HA3 0.606 4.402 3.960 -0.273 0.000 0.323 38 G C -1.570 173.234 174.900 -0.160 0.000 1.229 38 G CA -0.268 44.790 45.100 -0.070 0.000 0.941 38 G HN 0.459 nan 8.290 nan 0.000 0.477 39 Y N 0.763 121.055 120.300 -0.013 0.000 2.429 39 Y HA 0.358 4.742 4.550 -0.277 0.000 0.342 39 Y C 1.744 177.630 175.900 -0.024 0.000 1.004 39 Y CA -0.659 57.440 58.100 -0.001 0.000 1.075 39 Y CB 2.487 40.960 38.460 0.022 0.000 1.214 39 Y HN 0.536 nan 8.280 nan 0.000 0.455 40 T N 1.083 115.693 114.554 0.092 0.000 2.777 40 T HA -0.121 4.065 4.350 -0.273 0.000 0.266 40 T C 0.639 175.346 174.700 0.012 0.000 1.040 40 T CA 1.261 63.381 62.100 0.033 0.000 1.141 40 T CB -0.081 68.796 68.868 0.015 0.000 0.868 40 T HN 0.405 nan 8.240 nan 0.000 0.444 41 R N 0.814 121.316 120.500 0.004 0.000 2.625 41 R HA 0.456 4.631 4.340 -0.273 0.000 0.286 41 R C -1.119 175.036 176.300 -0.242 0.000 1.406 41 R CA -0.105 55.929 56.100 -0.110 0.000 1.052 41 R CB 1.300 31.551 30.300 -0.081 0.000 1.203 41 R HN 0.116 nan 8.270 nan 0.000 0.502 42 T N 0.532 114.916 114.554 -0.283 0.000 2.647 42 T HA 0.559 4.745 4.350 -0.273 0.000 0.295 42 T C -1.128 173.388 174.700 -0.306 0.000 1.126 42 T CA -0.256 61.654 62.100 -0.316 0.000 1.040 42 T CB 1.614 70.402 68.868 -0.134 0.000 1.472 42 T HN 0.557 nan 8.240 nan 0.000 0.500 43 T N -0.043 114.402 114.554 -0.181 0.000 2.916 43 T HA 0.421 4.607 4.350 -0.273 0.000 0.292 43 T C 1.167 175.816 174.700 -0.084 0.000 1.055 43 T CA -0.395 61.640 62.100 -0.108 0.000 1.009 43 T CB 1.397 70.239 68.868 -0.043 0.000 1.118 43 T HN 0.664 nan 8.240 nan 0.000 0.497 44 N N 2.649 121.307 118.700 -0.069 0.000 2.021 44 N HA -0.254 4.322 4.740 -0.273 0.000 0.198 44 N C 1.268 176.719 175.510 -0.099 0.000 1.041 44 N CA 2.209 55.224 53.050 -0.058 0.000 0.862 44 N CB -1.231 37.231 38.487 -0.042 0.000 1.048 44 N HN 0.790 nan 8.380 nan 0.000 0.427 45 N N -0.051 118.522 118.700 -0.212 0.000 2.104 45 N HA -0.045 4.530 4.740 -0.273 0.000 0.190 45 N C 1.831 177.207 175.510 -0.224 0.000 1.024 45 N CA 0.941 53.730 53.050 -0.434 0.000 0.853 45 N CB -0.100 37.807 38.487 -0.967 0.000 1.008 45 N HN 0.310 nan 8.380 nan 0.000 0.424 46 R N 0.305 120.716 120.500 -0.149 0.000 2.073 46 R HA -0.036 4.140 4.340 -0.273 0.000 0.234 46 R C 2.120 178.346 176.300 -0.124 0.000 1.134 46 R CA 1.113 57.149 56.100 -0.107 0.000 0.952 46 R CB -0.185 30.071 30.300 -0.073 0.000 0.850 46 R HN 0.240 nan 8.270 nan 0.000 0.433 47 M N 0.925 120.466 119.600 -0.099 0.000 2.149 47 M HA -0.174 4.142 4.480 -0.273 0.000 0.261 47 M C 1.849 178.155 176.300 0.009 0.000 1.064 47 M CA 1.698 56.977 55.300 -0.035 0.000 1.102 47 M CB -0.814 31.806 32.600 0.033 0.000 1.369 47 M HN 0.195 nan 8.290 nan 0.000 0.408 48 E N -0.037 120.184 120.200 0.035 0.000 2.110 48 E HA -0.137 4.049 4.350 -0.273 0.000 0.193 48 E C 2.206 178.915 176.600 0.182 0.000 0.988 48 E CA 0.899 57.375 56.400 0.127 0.000 0.804 48 E CB -0.171 29.653 29.700 0.207 0.000 0.745 48 E HN 0.467 nan 8.360 nan 0.000 0.458 49 L N 0.055 121.323 121.223 0.075 0.000 2.072 49 L HA -0.131 4.045 4.340 -0.273 0.000 0.205 49 L C 2.574 179.423 176.870 -0.034 0.000 1.079 49 L CA 0.619 55.467 54.840 0.013 0.000 0.752 49 L CB -0.217 41.714 42.059 -0.213 0.000 0.906 49 L HN 0.203 nan 8.230 nan 0.000 0.436 50 M N 0.192 119.696 119.600 -0.160 0.000 2.149 50 M HA -0.175 4.140 4.480 -0.273 0.000 0.261 50 M C 2.286 178.263 176.300 -0.538 0.000 1.064 50 M CA 2.028 57.131 55.300 -0.328 0.000 1.102 50 M CB -0.430 31.932 32.600 -0.396 0.000 1.369 50 M HN 0.210 nan 8.290 nan 0.000 0.408 51 A N -0.573 121.962 122.820 -0.475 0.000 1.883 51 A HA -0.172 3.984 4.320 -0.273 0.000 0.217 51 A C 1.986 179.319 177.584 -0.418 0.000 1.186 51 A CA 1.956 53.681 52.037 -0.520 0.000 0.624 51 A CB -1.312 17.546 19.000 -0.236 0.000 0.822 51 A HN 0.538 nan 8.150 nan 0.000 0.444 52 F N -0.104 119.757 119.950 -0.149 0.000 2.134 52 F HA -0.135 4.236 4.527 -0.260 0.000 0.299 52 F C 2.169 177.867 175.800 -0.169 0.000 1.097 52 F CA 1.457 59.392 58.000 -0.107 0.000 1.264 52 F CB -0.545 38.462 39.000 0.012 0.000 1.001 52 F HN 0.115 nan 8.300 nan 0.000 0.479 53 I N -0.646 119.920 120.570 -0.006 0.000 2.127 53 I HA -0.298 3.708 4.170 -0.273 0.000 0.241 53 I C 2.303 178.313 176.117 -0.179 0.000 1.075 53 I CA 1.125 62.382 61.300 -0.072 0.000 1.334 53 I CB -0.645 37.300 38.000 -0.092 0.000 1.040 53 I HN -0.085 nan 8.210 nan 0.000 0.405 54 V N 0.920 120.646 119.914 -0.314 0.000 2.295 54 V HA -0.322 3.634 4.120 -0.273 0.000 0.246 54 V C 2.667 178.399 176.094 -0.603 0.000 1.049 54 V CA 2.129 64.187 62.300 -0.403 0.000 1.024 54 V CB -1.100 30.469 31.823 -0.423 0.000 0.648 54 V HN 0.520 nan 8.190 nan 0.000 0.447 55 A N -0.427 122.033 122.820 -0.599 0.000 1.898 55 A HA -0.131 4.025 4.320 -0.273 0.000 0.216 55 A C 2.212 179.575 177.584 -0.368 0.000 1.181 55 A CA 1.718 53.384 52.037 -0.618 0.000 0.620 55 A CB -0.534 18.267 19.000 -0.331 0.000 0.819 55 A HN 0.498 nan 8.150 nan 0.000 0.442 56 L N -0.704 120.379 121.223 -0.233 0.000 2.046 56 L HA -0.191 3.985 4.340 -0.273 0.000 0.208 56 L C 2.494 179.296 176.870 -0.113 0.000 1.077 56 L CA 1.600 56.342 54.840 -0.163 0.000 0.747 56 L CB -0.491 41.544 42.059 -0.041 0.000 0.896 56 L HN 0.446 nan 8.230 nan 0.000 0.432 57 E N -0.089 120.042 120.200 -0.115 0.000 2.274 57 E HA -0.139 4.047 4.350 -0.273 0.000 0.194 57 E C 2.185 178.747 176.600 -0.063 0.000 0.996 57 E CA 0.743 57.108 56.400 -0.060 0.000 0.840 57 E CB -0.074 29.593 29.700 -0.055 0.000 0.772 57 E HN 0.484 nan 8.360 nan 0.000 0.491 58 A N 1.006 123.750 122.820 -0.126 0.000 2.121 58 A HA -0.059 4.096 4.320 -0.273 0.000 0.218 58 A C 1.089 178.641 177.584 -0.053 0.000 1.154 58 A CA 0.442 52.458 52.037 -0.034 0.000 0.679 58 A CB -0.318 18.701 19.000 0.031 0.000 0.795 58 A HN 0.099 nan 8.150 nan 0.000 0.458 59 L N 0.286 121.420 121.223 -0.149 0.000 2.361 59 L HA 0.171 4.347 4.340 -0.273 0.000 0.278 59 L C 0.760 177.619 176.870 -0.020 0.000 1.113 59 L CA -0.611 54.101 54.840 -0.214 0.000 0.849 59 L CB 0.802 42.650 42.059 -0.352 0.000 1.155 59 L HN 0.058 nan 8.230 nan 0.000 0.452 60 K N 2.273 122.681 120.400 0.013 0.000 2.358 60 K HA 0.130 4.286 4.320 -0.273 0.000 0.197 60 K C 0.357 176.965 176.600 0.014 0.000 1.025 60 K CA 0.252 56.561 56.287 0.037 0.000 1.104 60 K CB 0.286 32.826 32.500 0.066 0.000 0.855 60 K HN 0.634 nan 8.250 nan 0.000 0.531 61 E N -0.647 119.578 120.200 0.042 0.000 2.450 61 E HA 0.212 4.398 4.350 -0.273 0.000 0.272 61 E C -0.905 175.744 176.600 0.082 0.000 0.967 61 E CA -0.783 55.602 56.400 -0.025 0.000 0.818 61 E CB 0.394 30.105 29.700 0.018 0.000 1.401 61 E HN 0.081 nan 8.360 nan 0.000 0.450 62 H N -0.893 118.222 119.070 0.074 0.000 2.929 62 H HA 0.316 4.708 4.556 -0.275 0.000 0.317 62 H C -0.403 175.044 175.328 0.199 0.000 1.031 62 H CA -0.095 55.996 56.048 0.072 0.000 1.466 62 H CB 0.529 30.289 29.762 -0.003 0.000 1.482 62 H HN 0.328 nan 8.280 nan 0.000 0.561 63 C N 2.572 122.189 119.300 0.529 0.000 2.913 63 C HA 0.251 4.547 4.460 -0.273 0.000 0.322 63 C C 0.040 175.107 174.990 0.127 0.000 1.292 63 C CA -0.901 58.243 59.018 0.211 0.000 1.649 63 C CB 1.738 29.473 27.740 -0.009 0.000 2.139 63 C HN 0.779 nan 8.230 nan 0.000 0.475 64 E N 0.813 121.041 120.200 0.046 0.000 2.167 64 E HA 0.495 4.681 4.350 -0.273 0.000 0.284 64 E C -1.131 175.423 176.600 -0.076 0.000 1.016 64 E CA -0.085 56.310 56.400 -0.008 0.000 0.817 64 E CB 1.088 30.785 29.700 -0.006 0.000 1.080 64 E HN 0.380 nan 8.360 nan 0.000 0.397 65 V N 4.996 124.827 119.914 -0.138 0.000 2.555 65 V HA 0.418 4.374 4.120 -0.273 0.000 0.302 65 V C -0.146 175.787 176.094 -0.267 0.000 1.038 65 V CA -0.772 61.392 62.300 -0.227 0.000 0.887 65 V CB 1.511 33.145 31.823 -0.315 0.000 0.991 65 V HN 0.562 nan 8.190 nan 0.000 0.434 66 I N 5.218 125.624 120.570 -0.272 0.000 2.362 66 I HA 0.434 4.440 4.170 -0.273 0.000 0.289 66 I C -0.614 175.272 176.117 -0.386 0.000 0.994 66 I CA -0.303 60.815 61.300 -0.303 0.000 1.158 66 I CB 1.424 39.296 38.000 -0.213 0.000 1.315 66 I HN 0.332 nan 8.210 nan 0.000 0.451 67 L N 5.674 126.631 121.223 -0.445 0.000 2.313 67 L HA 0.366 4.542 4.340 -0.273 0.000 0.273 67 L C 0.108 176.879 176.870 -0.164 0.000 1.028 67 L CA -0.183 54.434 54.840 -0.372 0.000 0.871 67 L CB 1.322 42.936 42.059 -0.741 0.000 1.242 67 L HN 0.553 nan 8.230 nan 0.000 0.434 68 S N 2.052 117.679 115.700 -0.120 0.000 2.475 68 S HA 0.554 4.860 4.470 -0.273 0.000 0.281 68 S C -0.253 174.475 174.600 0.214 0.000 1.198 68 S CA -0.152 58.075 58.200 0.045 0.000 1.063 68 S CB 0.909 64.173 63.200 0.106 0.000 0.972 68 S HN 0.607 nan 8.310 nan 0.000 0.486 69 T N 2.359 117.095 114.554 0.304 0.000 3.041 69 T HA 0.298 4.484 4.350 -0.273 0.000 0.321 69 T C -0.287 174.636 174.700 0.371 0.000 1.184 69 T CA -0.701 61.656 62.100 0.429 0.000 1.050 69 T CB 1.173 70.496 68.868 0.759 0.000 1.159 69 T HN 0.677 nan 8.240 nan 0.000 0.469 70 D N 2.484 123.046 120.400 0.270 0.000 2.328 70 D HA 0.098 4.574 4.640 -0.273 0.000 0.221 70 D C 0.715 177.132 176.300 0.194 0.000 1.072 70 D CA -0.152 53.962 54.000 0.190 0.000 0.850 70 D CB 0.150 41.019 40.800 0.115 0.000 0.922 70 D HN 0.319 nan 8.370 nan 0.000 0.516 71 S N 0.454 116.320 115.700 0.278 0.000 2.465 71 S HA -0.006 4.300 4.470 -0.273 0.000 0.280 71 S C 1.049 175.722 174.600 0.121 0.000 1.232 71 S CA -0.401 57.943 58.200 0.241 0.000 1.066 71 S CB 1.142 64.560 63.200 0.364 0.000 0.929 71 S HN 0.311 nan 8.310 nan 0.000 0.494 72 Q N 4.398 124.243 119.800 0.075 0.000 2.123 72 Q HA -0.141 4.035 4.340 -0.273 0.000 0.199 72 Q C 1.377 177.337 176.000 -0.067 0.000 0.966 72 Q CA 1.391 57.169 55.803 -0.041 0.000 0.845 72 Q CB -0.254 28.480 28.738 -0.006 0.000 0.907 72 Q HN 0.992 nan 8.270 nan 0.000 0.439 73 Y N 0.338 120.630 120.300 -0.013 0.000 2.114 73 Y HA -0.228 4.156 4.550 -0.276 0.000 0.284 73 Y C 1.958 177.888 175.900 0.050 0.000 1.143 73 Y CA 1.734 59.887 58.100 0.088 0.000 1.135 73 Y CB -0.365 38.234 38.460 0.232 0.000 0.980 73 Y HN -0.043 nan 8.280 nan 0.000 0.499 74 V N 1.176 121.159 119.914 0.115 0.000 2.295 74 V HA -0.301 3.655 4.120 -0.273 0.000 0.246 74 V C 2.553 178.426 176.094 -0.369 0.000 1.049 74 V CA 2.253 64.554 62.300 0.001 0.000 1.024 74 V CB -0.832 31.037 31.823 0.076 0.000 0.648 74 V HN 0.365 nan 8.190 nan 0.000 0.447 75 R N -0.079 120.093 120.500 -0.545 0.000 2.083 75 R HA -0.235 3.941 4.340 -0.273 0.000 0.237 75 R C 2.406 178.030 176.300 -1.127 0.000 1.137 75 R CA 2.160 57.512 56.100 -1.246 0.000 0.951 75 R CB -0.266 29.259 30.300 -1.293 0.000 0.851 75 R HN 0.599 nan 8.270 nan 0.000 0.434 76 Q N -0.862 118.327 119.800 -1.018 0.000 2.084 76 Q HA -0.097 4.079 4.340 -0.273 0.000 0.202 76 Q C 2.117 177.061 176.000 -1.760 0.000 0.978 76 Q CA 1.370 56.336 55.803 -1.396 0.000 0.844 76 Q CB -0.220 27.527 28.738 -1.652 0.000 0.898 76 Q HN 0.580 nan 8.270 nan 0.000 0.426 77 G N 1.581 109.501 108.800 -1.467 0.000 2.491 77 G HA2 -0.253 3.543 3.960 -0.273 0.000 0.218 77 G HA3 -0.253 3.543 3.960 -0.273 0.000 0.218 77 G C 1.393 175.799 174.900 -0.825 0.000 1.180 77 G CA 0.800 45.245 45.100 -1.092 0.000 0.774 77 G HN 0.169 nan 8.290 nan 0.000 0.562 78 I N 1.883 122.084 120.570 -0.615 0.000 2.179 78 I HA -0.121 3.885 4.170 -0.273 0.000 0.242 78 I C 3.073 178.906 176.117 -0.474 0.000 1.088 78 I CA 2.101 63.112 61.300 -0.481 0.000 1.357 78 I CB -1.577 36.041 38.000 -0.637 0.000 1.051 78 I HN 0.403 nan 8.210 nan 0.000 0.409 79 T N -2.594 111.595 114.554 -0.608 0.000 3.054 79 T HA 0.034 4.220 4.350 -0.273 0.000 0.259 79 T C 1.641 176.070 174.700 -0.452 0.000 1.092 79 T CA 0.549 62.366 62.100 -0.472 0.000 1.121 79 T CB 0.256 68.806 68.868 -0.530 0.000 0.912 79 T HN 0.371 nan 8.240 nan 0.000 0.489 80 Q N -1.651 117.790 119.800 -0.598 0.000 2.527 80 Q HA 0.245 4.421 4.340 -0.273 0.000 0.252 80 Q C 1.487 177.248 176.000 -0.399 0.000 0.827 80 Q CA -0.155 55.355 55.803 -0.488 0.000 0.979 80 Q CB 0.471 28.866 28.738 -0.570 0.000 1.248 80 Q HN 0.430 nan 8.270 nan 0.000 0.578 81 W N 0.591 121.409 121.300 -0.803 0.000 2.580 81 W HA 0.238 4.735 4.660 -0.271 0.000 0.287 81 W C 1.882 177.582 176.519 -1.364 0.000 1.175 81 W CA -0.197 56.351 57.345 -1.329 0.000 1.409 81 W CB -0.680 27.552 29.460 -2.046 0.000 1.101 81 W HN 0.078 nan 8.180 nan 0.000 0.558 82 I N 0.184 120.300 120.570 -0.757 0.000 2.315 82 I HA -0.318 3.688 4.170 -0.273 0.000 0.248 82 I C 2.676 178.599 176.117 -0.323 0.000 1.117 82 I CA 1.819 62.834 61.300 -0.475 0.000 1.404 82 I CB -0.343 37.506 38.000 -0.251 0.000 1.071 82 I HN -0.091 nan 8.210 nan 0.000 0.419 83 H N 2.064 120.936 119.070 -0.331 0.000 2.265 83 H HA -0.269 4.123 4.556 -0.274 0.000 0.295 83 H C 2.033 177.218 175.328 -0.239 0.000 1.084 83 H CA 2.727 58.634 56.048 -0.236 0.000 1.261 83 H CB -0.523 29.121 29.762 -0.198 0.000 1.360 83 H HN 0.527 nan 8.280 nan 0.000 0.487 84 N N -0.732 117.783 118.700 -0.308 0.000 2.084 84 N HA -0.213 4.363 4.740 -0.273 0.000 0.190 84 N C 1.652 177.018 175.510 -0.240 0.000 1.030 84 N CA 1.366 54.237 53.050 -0.298 0.000 0.849 84 N CB -0.771 37.597 38.487 -0.198 0.000 1.012 84 N HN 0.380 nan 8.380 nan 0.000 0.423 85 W N 1.982 123.021 121.300 -0.436 0.000 2.317 85 W HA -0.072 4.423 4.660 -0.275 0.000 0.318 85 W C 2.376 178.394 176.519 -0.835 0.000 1.227 85 W CA 0.805 57.783 57.345 -0.610 0.000 1.269 85 W CB -0.682 28.309 29.460 -0.781 0.000 1.155 85 W HN 0.198 nan 8.180 nan 0.000 0.484 86 K N 0.018 119.995 120.400 -0.706 0.000 2.057 86 K HA -0.172 3.984 4.320 -0.273 0.000 0.207 86 K C 1.954 178.341 176.600 -0.354 0.000 1.049 86 K CA 1.538 57.422 56.287 -0.671 0.000 0.931 86 K CB -0.420 31.848 32.500 -0.388 0.000 0.714 86 K HN 0.073 nan 8.250 nan 0.000 0.440 87 K N 0.343 120.554 120.400 -0.317 0.000 2.147 87 K HA -0.072 4.084 4.320 -0.273 0.000 0.205 87 K C 1.696 178.201 176.600 -0.159 0.000 1.049 87 K CA 0.917 57.067 56.287 -0.227 0.000 0.936 87 K CB 0.119 32.460 32.500 -0.266 0.000 0.722 87 K HN 0.039 nan 8.250 nan 0.000 0.446 88 R N -0.388 120.013 120.500 -0.165 0.000 2.317 88 R HA 0.070 4.246 4.340 -0.273 0.000 0.208 88 R C 0.659 176.911 176.300 -0.080 0.000 0.914 88 R CA 0.574 56.613 56.100 -0.101 0.000 1.060 88 R CB 0.487 30.747 30.300 -0.067 0.000 1.015 88 R HN 0.370 nan 8.270 nan 0.000 0.498 89 G N 1.035 109.774 108.800 -0.101 0.000 2.225 89 G HA2 -0.258 3.538 3.960 -0.273 0.000 0.264 89 G HA3 -0.258 3.538 3.960 -0.273 0.000 0.264 89 G C -0.284 174.687 174.900 0.119 0.000 1.060 89 G CA 0.154 45.266 45.100 0.020 0.000 0.833 89 G HN 0.486 nan 8.290 nan 0.000 0.498 90 W N -1.963 119.311 121.300 -0.043 0.000 5.121 90 W HA -0.197 4.298 4.660 -0.275 0.000 0.372 90 W C 0.858 177.243 176.519 -0.223 0.000 1.394 90 W CA 1.185 58.445 57.345 -0.143 0.000 0.885 90 W CB -1.520 27.874 29.460 -0.109 0.000 2.520 90 W HN 0.564 nan 8.180 nan 0.000 1.455 91 K N -0.378 119.982 120.400 -0.067 0.000 2.267 91 K HA 0.611 4.767 4.320 -0.273 0.000 0.246 91 K C 0.847 177.380 176.600 -0.112 0.000 0.954 91 K CA -0.400 55.830 56.287 -0.095 0.000 0.824 91 K CB 1.632 34.106 32.500 -0.042 0.000 1.167 91 K HN -0.074 nan 8.250 nan 0.000 0.431 92 T N -1.604 112.881 114.554 -0.115 0.000 0.000 92 T HA 0.227 4.413 4.350 -0.273 0.000 0.000 92 T C 1.411 176.096 174.700 -0.025 0.000 0.000 92 T CA -0.333 61.742 62.100 -0.042 0.000 0.000 92 T CB 0.916 69.749 68.868 -0.057 0.000 0.000 92 T HN 0.570 nan 8.240 nan 0.000 0.000 93 A N 0.915 123.726 122.820 -0.015 0.000 2.024 93 A HA -0.096 4.060 4.320 -0.273 0.000 0.220 93 A C 1.793 179.362 177.584 -0.024 0.000 1.164 93 A CA 1.719 53.745 52.037 -0.019 0.000 0.643 93 A CB -1.154 17.834 19.000 -0.019 0.000 0.806 93 A HN 0.951 nan 8.150 nan 0.000 0.451 94 D N -1.508 118.875 120.400 -0.028 0.000 2.352 94 D HA -0.036 4.440 4.640 -0.273 0.000 0.232 94 D C 0.391 176.674 176.300 -0.030 0.000 1.055 94 D CA 0.412 54.395 54.000 -0.028 0.000 0.891 94 D CB -0.189 40.593 40.800 -0.029 0.000 0.897 94 D HN 0.243 nan 8.370 nan 0.000 0.529 95 K N -0.824 119.557 120.400 -0.032 0.000 3.274 95 K HA -0.205 3.951 4.320 -0.273 0.000 0.300 95 K C -0.342 176.235 176.600 -0.037 0.000 1.230 95 K CA 0.666 56.934 56.287 -0.031 0.000 0.884 95 K CB -2.008 30.478 32.500 -0.024 0.000 1.242 95 K HN 0.430 nan 8.250 nan 0.000 0.467 96 K N 0.850 121.221 120.400 -0.048 0.000 2.118 96 K HA 0.278 4.434 4.320 -0.273 0.000 0.264 96 K C -2.461 174.093 176.600 -0.078 0.000 1.000 96 K CA -2.041 54.212 56.287 -0.056 0.000 0.929 96 K CB 0.607 33.072 32.500 -0.058 0.000 1.021 96 K HN -0.235 nan 8.250 nan 0.000 0.463 97 P HA -0.109 nan 4.420 nan 0.000 0.260 97 P C -0.560 176.645 177.300 -0.159 0.000 1.172 97 P CA 0.047 63.093 63.100 -0.090 0.000 0.760 97 P CB 0.325 31.981 31.700 -0.072 0.000 0.773 98 V N 4.683 124.438 119.914 -0.266 0.000 2.814 98 V HA -0.134 3.822 4.120 -0.273 0.000 0.307 98 V C 1.233 177.162 176.094 -0.274 0.000 1.089 98 V CA 0.372 62.378 62.300 -0.490 0.000 1.212 98 V CB -0.103 31.122 31.823 -0.996 0.000 0.912 98 V HN 0.523 nan 8.190 nan 0.000 0.497 99 K N 5.131 125.415 120.400 -0.193 0.000 2.451 99 K HA -0.021 4.135 4.320 -0.273 0.000 0.280 99 K C 0.717 177.410 176.600 0.154 0.000 1.020 99 K CA 0.178 56.463 56.287 -0.003 0.000 1.008 99 K CB -0.058 32.486 32.500 0.073 0.000 0.917 99 K HN 0.835 nan 8.250 nan 0.000 0.478 100 N N 1.764 120.538 118.700 0.124 0.000 2.776 100 N HA -0.208 4.368 4.740 -0.273 0.000 0.250 100 N C 0.744 176.365 175.510 0.185 0.000 1.112 100 N CA 0.863 54.008 53.050 0.159 0.000 0.733 100 N CB -1.711 36.914 38.487 0.230 0.000 1.097 100 N HN 0.454 nan 8.380 nan 0.000 0.558 101 V N 1.297 121.259 119.914 0.080 0.000 2.370 101 V HA -0.325 3.631 4.120 -0.273 0.000 0.252 101 V C 2.222 178.240 176.094 -0.128 0.000 1.068 101 V CA 2.903 65.187 62.300 -0.028 0.000 1.061 101 V CB -0.135 31.620 31.823 -0.114 0.000 0.656 101 V HN 0.528 nan 8.190 nan 0.000 0.455 102 D N -0.532 119.814 120.400 -0.091 0.000 2.123 102 D HA -0.233 4.243 4.640 -0.273 0.000 0.196 102 D C 2.074 178.319 176.300 -0.092 0.000 0.992 102 D CA 1.998 55.934 54.000 -0.107 0.000 0.833 102 D CB -0.591 40.169 40.800 -0.068 0.000 0.954 102 D HN 0.517 nan 8.370 nan 0.000 0.455 103 L N -1.367 119.818 121.223 -0.063 0.000 2.127 103 L HA 0.031 4.207 4.340 -0.273 0.000 0.203 103 L C 2.732 179.568 176.870 -0.058 0.000 1.080 103 L CA 0.577 55.363 54.840 -0.090 0.000 0.768 103 L CB -0.514 41.461 42.059 -0.141 0.000 0.924 103 L HN 0.045 nan 8.230 nan 0.000 0.444 104 W N 0.854 122.166 121.300 0.020 0.000 2.338 104 W HA -0.233 4.264 4.660 -0.271 0.000 0.304 104 W C 2.800 179.270 176.519 -0.082 0.000 1.212 104 W CA 0.947 58.346 57.345 0.090 0.000 1.264 104 W CB -0.156 29.474 29.460 0.283 0.000 1.142 104 W HN 0.184 nan 8.180 nan 0.000 0.512 105 Q N -0.240 119.450 119.800 -0.184 0.000 2.079 105 Q HA -0.191 3.985 4.340 -0.273 0.000 0.200 105 Q C 2.205 178.162 176.000 -0.071 0.000 0.974 105 Q CA 1.359 56.963 55.803 -0.332 0.000 0.840 105 Q CB -0.472 27.902 28.738 -0.606 0.000 0.898 105 Q HN 0.295 nan 8.270 nan 0.000 0.430 106 R N 0.638 121.103 120.500 -0.059 0.000 2.091 106 R HA -0.197 3.979 4.340 -0.273 0.000 0.238 106 R C 2.218 178.542 176.300 0.040 0.000 1.136 106 R CA 1.187 57.278 56.100 -0.015 0.000 0.959 106 R CB -0.248 30.033 30.300 -0.032 0.000 0.856 106 R HN 0.208 nan 8.270 nan 0.000 0.437 107 L N 0.978 122.246 121.223 0.076 0.000 2.027 107 L HA -0.127 4.049 4.340 -0.273 0.000 0.206 107 L C 1.691 178.683 176.870 0.203 0.000 1.074 107 L CA 2.358 57.277 54.840 0.131 0.000 0.745 107 L CB -0.798 41.335 42.059 0.124 0.000 0.898 107 L HN 0.223 nan 8.230 nan 0.000 0.433 108 D N -0.674 119.891 120.400 0.275 0.000 2.133 108 D HA -0.232 4.244 4.640 -0.273 0.000 0.195 108 D C 2.100 178.517 176.300 0.195 0.000 0.997 108 D CA 1.517 55.695 54.000 0.296 0.000 0.840 108 D CB -0.022 41.020 40.800 0.403 0.000 0.947 108 D HN 0.488 nan 8.370 nan 0.000 0.452 109 A N 0.237 123.138 122.820 0.136 0.000 1.933 109 A HA 0.057 4.213 4.320 -0.273 0.000 0.218 109 A C 2.341 179.972 177.584 0.079 0.000 1.175 109 A CA 1.976 54.067 52.037 0.090 0.000 0.628 109 A CB -0.978 18.052 19.000 0.051 0.000 0.814 109 A HN 0.339 nan 8.150 nan 0.000 0.444 110 A N -0.076 122.799 122.820 0.092 0.000 1.873 110 A HA -0.015 4.141 4.320 -0.273 0.000 0.215 110 A C 2.144 179.819 177.584 0.151 0.000 1.186 110 A CA 1.428 53.528 52.037 0.104 0.000 0.616 110 A CB -0.646 18.409 19.000 0.091 0.000 0.823 110 A HN 0.467 nan 8.150 nan 0.000 0.442 111 L N -0.442 120.876 121.223 0.159 0.000 2.079 111 L HA -0.147 4.029 4.340 -0.273 0.000 0.210 111 L C 2.695 179.629 176.870 0.107 0.000 1.081 111 L CA 1.034 55.970 54.840 0.159 0.000 0.752 111 L CB -0.935 41.251 42.059 0.212 0.000 0.896 111 L HN 0.484 nan 8.230 nan 0.000 0.433 112 G N -0.892 107.961 108.800 0.088 0.000 2.564 112 G HA2 -0.217 3.579 3.960 -0.273 0.000 0.217 112 G HA3 -0.217 3.579 3.960 -0.273 0.000 0.217 112 G C 1.477 176.348 174.900 -0.047 0.000 1.120 112 G CA 0.340 45.463 45.100 0.038 0.000 0.752 112 G HN 0.322 nan 8.290 nan 0.000 0.558 113 Q N -0.244 119.472 119.800 -0.141 0.000 2.356 113 Q HA 0.130 4.306 4.340 -0.273 0.000 0.205 113 Q C 0.093 175.740 176.000 -0.589 0.000 0.901 113 Q CA 0.469 56.062 55.803 -0.351 0.000 0.938 113 Q CB 0.482 28.928 28.738 -0.487 0.000 1.081 113 Q HN 0.591 nan 8.270 nan 0.000 0.517 114 H N -0.605 118.473 119.070 0.014 0.000 2.980 114 H HA 0.333 4.728 4.556 -0.269 0.000 0.367 114 H C -0.566 174.727 175.328 -0.059 0.000 1.206 114 H CA -0.611 55.425 56.048 -0.021 0.000 1.126 114 H CB 0.976 30.708 29.762 -0.049 0.000 1.838 114 H HN -0.067 nan 8.280 nan 0.000 0.552 115 Q N 1.671 121.512 119.800 0.067 0.000 2.361 115 Q HA 0.277 4.453 4.340 -0.273 0.000 0.250 115 Q C -0.171 175.799 176.000 -0.051 0.000 1.023 115 Q CA -0.255 55.546 55.803 -0.004 0.000 0.915 115 Q CB 0.732 29.463 28.738 -0.011 0.000 1.238 115 Q HN 0.226 nan 8.270 nan 0.000 0.451 116 I N 3.067 123.582 120.570 -0.091 0.000 2.336 116 I HA 0.262 4.268 4.170 -0.273 0.000 0.292 116 I C 0.039 175.996 176.117 -0.268 0.000 0.991 116 I CA -0.315 60.834 61.300 -0.252 0.000 1.227 116 I CB 1.348 39.163 38.000 -0.310 0.000 1.366 116 I HN 0.460 nan 8.210 nan 0.000 0.466 117 K N 6.731 126.920 120.400 -0.351 0.000 2.394 117 K HA 0.324 4.480 4.320 -0.273 0.000 0.260 117 K C -1.598 174.752 176.600 -0.417 0.000 0.967 117 K CA -0.478 55.645 56.287 -0.274 0.000 0.855 117 K CB 1.015 33.407 32.500 -0.180 0.000 1.101 117 K HN 0.411 nan 8.250 nan 0.000 0.433 118 W N 3.403 124.487 121.300 -0.360 0.000 2.351 118 W HA 0.232 4.726 4.660 -0.278 0.000 0.311 118 W C -0.073 175.988 176.519 -0.763 0.000 1.168 118 W CA -0.489 56.443 57.345 -0.689 0.000 1.200 118 W CB 1.102 29.951 29.460 -1.017 0.000 1.221 118 W HN 0.352 nan 8.180 nan 0.000 0.519 119 E N 3.234 123.173 120.200 -0.436 0.000 2.145 119 E HA 0.171 4.357 4.350 -0.273 0.000 0.262 119 E C -1.358 175.107 176.600 -0.224 0.000 0.883 119 E CA -0.777 55.433 56.400 -0.316 0.000 0.748 119 E CB 0.887 30.525 29.700 -0.103 0.000 1.140 119 E HN 0.373 nan 8.360 nan 0.000 0.417 120 W N 3.534 124.903 121.300 0.116 0.000 2.338 120 W HA 0.363 4.857 4.660 -0.276 0.000 0.307 120 W C 0.334 176.879 176.519 0.043 0.000 1.167 120 W CA -0.760 56.627 57.345 0.070 0.000 1.208 120 W CB 0.898 30.363 29.460 0.010 0.000 1.228 120 W HN 0.245 nan 8.180 nan 0.000 0.499 121 V N 0.503 120.556 119.914 0.231 0.000 3.158 121 V HA 0.608 4.564 4.120 -0.273 0.000 0.311 121 V C -0.157 175.953 176.094 0.026 0.000 1.181 121 V CA -1.163 61.170 62.300 0.056 0.000 1.054 121 V CB 2.094 33.794 31.823 -0.204 0.000 1.085 121 V HN 0.503 nan 8.190 nan 0.000 0.446 122 K N 1.145 121.533 120.400 -0.021 0.000 3.216 122 K HA 0.654 4.809 4.320 -0.273 0.000 0.207 122 K C 0.952 177.563 176.600 0.017 0.000 1.115 122 K CA 0.778 57.077 56.287 0.019 0.000 1.370 122 K CB -0.399 32.130 32.500 0.049 0.000 1.892 122 K HN 1.097 nan 8.250 nan 0.000 0.473 123 G N -0.797 108.034 108.800 0.051 0.000 2.557 123 G HA2 0.069 3.865 3.960 -0.273 0.000 0.292 123 G HA3 0.069 3.865 3.960 -0.273 0.000 0.292 123 G C 0.054 175.072 174.900 0.196 0.000 1.237 123 G CA -0.169 44.968 45.100 0.061 0.000 0.978 123 G HN 0.432 nan 8.290 nan 0.000 0.498 124 H N 0.028 119.158 119.070 0.100 0.000 2.456 124 H HA 0.043 4.472 4.556 -0.211 0.000 0.296 124 H C 2.122 177.555 175.328 0.175 0.000 1.079 124 H CA 0.535 56.659 56.048 0.128 0.000 1.322 124 H CB -0.577 29.234 29.762 0.083 0.000 1.388 124 H HN 0.485 nan 8.280 nan 0.000 0.538 125 A N 0.336 123.320 122.820 0.273 0.000 2.537 125 A HA 0.377 4.533 4.320 -0.273 0.000 0.260 125 A C 1.524 179.203 177.584 0.157 0.000 1.082 125 A CA 0.785 52.924 52.037 0.171 0.000 0.765 125 A CB -0.693 18.380 19.000 0.122 0.000 1.019 125 A HN 0.636 nan 8.150 nan 0.000 0.507 126 G N 2.214 111.020 108.800 0.010 0.000 2.143 126 G HA2 -0.184 3.612 3.960 -0.273 0.000 0.249 126 G HA3 -0.184 3.612 3.960 -0.273 0.000 0.249 126 G C 0.068 174.668 174.900 -0.499 0.000 0.981 126 G CA 0.436 45.420 45.100 -0.193 0.000 0.665 126 G HN 1.124 nan 8.290 nan 0.000 0.528 127 H N -0.237 118.847 119.070 0.023 0.000 2.336 127 H HA 0.206 4.582 4.556 -0.300 0.000 0.230 127 H C -1.740 173.527 175.328 -0.101 0.000 1.426 127 H CA -0.797 55.253 56.048 0.004 0.000 1.359 127 H CB 1.524 31.342 29.762 0.094 0.000 1.555 127 H HN 0.235 nan 8.280 nan 0.000 0.512 128 P HA -0.137 nan 4.420 nan 0.000 0.217 128 P C 1.095 178.264 177.300 -0.218 0.000 1.150 128 P CA 1.035 64.044 63.100 -0.152 0.000 0.832 128 P CB 0.725 32.337 31.700 -0.147 0.000 0.787 129 E N 0.248 120.234 120.200 -0.357 0.000 2.051 129 E HA -0.171 4.015 4.350 -0.273 0.000 0.192 129 E C 2.005 178.464 176.600 -0.235 0.000 0.991 129 E CA 1.402 57.507 56.400 -0.492 0.000 0.799 129 E CB -1.016 27.855 29.700 -1.380 0.000 0.748 129 E HN 0.402 nan 8.360 nan 0.000 0.449 130 N N 0.332 118.970 118.700 -0.103 0.000 2.094 130 N HA -0.234 4.342 4.740 -0.273 0.000 0.191 130 N C 1.860 177.306 175.510 -0.106 0.000 1.023 130 N CA 1.066 54.147 53.050 0.052 0.000 0.857 130 N CB -0.097 38.507 38.487 0.195 0.000 1.013 130 N HN 0.204 nan 8.380 nan 0.000 0.426 131 E N 1.169 121.162 120.200 -0.345 0.000 2.153 131 E HA -0.182 4.004 4.350 -0.273 0.000 0.194 131 E C 2.100 178.552 176.600 -0.247 0.000 0.988 131 E CA 0.672 56.697 56.400 -0.623 0.000 0.811 131 E CB 0.133 29.461 29.700 -0.619 0.000 0.746 131 E HN 0.215 nan 8.360 nan 0.000 0.466 132 R N -0.439 119.966 120.500 -0.157 0.000 2.115 132 R HA -0.066 4.110 4.340 -0.273 0.000 0.226 132 R C 2.216 178.498 176.300 -0.030 0.000 1.100 132 R CA 1.355 57.404 56.100 -0.085 0.000 0.980 132 R CB -0.293 29.954 30.300 -0.088 0.000 0.875 132 R HN 0.237 nan 8.270 nan 0.000 0.445 133 C N 0.675 119.972 119.300 -0.004 0.000 2.440 133 C HA -0.074 4.222 4.460 -0.273 0.000 0.278 133 C C 2.233 177.263 174.990 0.067 0.000 1.295 133 C CA 1.103 60.154 59.018 0.056 0.000 1.738 133 C CB -0.759 27.038 27.740 0.095 0.000 1.987 133 C HN 0.659 nan 8.230 nan 0.000 0.492 134 D N 0.730 121.171 120.400 0.068 0.000 2.144 134 D HA -0.192 4.284 4.640 -0.273 0.000 0.199 134 D C 2.091 178.436 176.300 0.074 0.000 0.984 134 D CA 1.684 55.753 54.000 0.116 0.000 0.834 134 D CB -0.318 40.626 40.800 0.241 0.000 0.955 134 D HN 0.629 nan 8.370 nan 0.000 0.465 135 E N -0.517 119.704 120.200 0.035 0.000 2.072 135 E HA -0.122 4.064 4.350 -0.273 0.000 0.191 135 E C 2.296 178.903 176.600 0.012 0.000 0.985 135 E CA 0.597 57.009 56.400 0.019 0.000 0.801 135 E CB -0.124 29.574 29.700 -0.004 0.000 0.750 135 E HN 0.360 nan 8.360 nan 0.000 0.452 136 L N 0.512 121.742 121.223 0.011 0.000 2.017 136 L HA -0.188 3.988 4.340 -0.273 0.000 0.208 136 L C 2.696 179.564 176.870 -0.004 0.000 1.073 136 L CA 1.277 56.117 54.840 0.001 0.000 0.745 136 L CB -0.505 41.563 42.059 0.014 0.000 0.894 136 L HN 0.238 nan 8.230 nan 0.000 0.432 137 A N -0.120 122.718 122.820 0.029 0.000 1.902 137 A HA -0.212 3.944 4.320 -0.273 0.000 0.217 137 A C 2.385 179.983 177.584 0.024 0.000 1.181 137 A CA 1.542 53.601 52.037 0.037 0.000 0.623 137 A CB -0.504 18.550 19.000 0.089 0.000 0.818 137 A HN 0.313 nan 8.150 nan 0.000 0.443 138 R N -0.651 119.867 120.500 0.030 0.000 2.081 138 R HA -0.102 4.074 4.340 -0.273 0.000 0.235 138 R C 2.524 178.828 176.300 0.006 0.000 1.131 138 R CA 1.227 57.340 56.100 0.023 0.000 0.960 138 R CB -0.482 29.836 30.300 0.030 0.000 0.856 138 R HN 0.530 nan 8.270 nan 0.000 0.436 139 A N 1.325 124.143 122.820 -0.003 0.000 1.858 139 A HA -0.129 4.027 4.320 -0.273 0.000 0.216 139 A C 2.407 179.973 177.584 -0.028 0.000 1.190 139 A CA 1.729 53.756 52.037 -0.016 0.000 0.617 139 A CB -0.763 18.225 19.000 -0.021 0.000 0.827 139 A HN 0.398 nan 8.150 nan 0.000 0.443 140 A N -0.110 122.683 122.820 -0.045 0.000 1.917 140 A HA 0.071 4.226 4.320 -0.273 0.000 0.219 140 A C 2.485 180.048 177.584 -0.035 0.000 1.182 140 A CA 2.343 54.341 52.037 -0.065 0.000 0.633 140 A CB -1.060 17.866 19.000 -0.124 0.000 0.819 140 A HN 1.182 nan 8.150 nan 0.000 0.448 141 A N -0.906 121.908 122.820 -0.009 0.000 2.019 141 A HA -0.107 4.049 4.320 -0.273 0.000 0.219 141 A C 2.188 179.770 177.584 -0.003 0.000 1.164 141 A CA 1.693 53.735 52.037 0.008 0.000 0.644 141 A CB -0.518 18.493 19.000 0.018 0.000 0.805 141 A HN 0.543 nan 8.150 nan 0.000 0.449 142 M N -0.425 119.170 119.600 -0.009 0.000 2.296 142 M HA -0.052 4.263 4.480 -0.273 0.000 0.265 142 M C -0.128 176.161 176.300 -0.018 0.000 1.064 142 M CA 0.958 56.251 55.300 -0.012 0.000 1.109 142 M CB -0.131 32.462 32.600 -0.012 0.000 1.396 142 M HN 0.346 nan 8.290 nan 0.000 0.430 143 N N 0.818 119.502 118.700 -0.027 0.000 2.723 143 N HA 0.264 4.840 4.740 -0.273 0.000 0.290 143 N C -2.633 172.847 175.510 -0.051 0.000 1.882 143 N CA -0.742 52.286 53.050 -0.036 0.000 0.851 143 N CB 0.784 39.248 38.487 -0.039 0.000 1.234 143 N HN 0.128 nan 8.380 nan 0.000 0.491 144 P HA 0.078 nan 4.420 nan 0.000 0.271 144 P C 0.663 177.912 177.300 -0.085 0.000 1.220 144 P CA 0.236 63.300 63.100 -0.061 0.000 0.768 144 P CB 1.028 32.714 31.700 -0.023 0.000 0.848 145 T N -0.041 114.428 114.554 -0.141 0.000 3.058 145 T HA 0.282 4.468 4.350 -0.273 0.000 0.278 145 T C 0.527 175.121 174.700 -0.176 0.000 0.974 145 T CA -0.120 61.902 62.100 -0.130 0.000 0.893 145 T CB -0.090 68.709 68.868 -0.116 0.000 1.138 145 T HN 0.172 nan 8.240 nan 0.000 0.529 146 L N 1.185 122.220 121.223 -0.314 0.000 2.313 146 L HA 0.624 4.800 4.340 -0.273 0.000 0.268 146 L C -0.017 176.743 176.870 -0.184 0.000 1.010 146 L CA -1.176 53.447 54.840 -0.361 0.000 0.814 146 L CB 1.901 43.498 42.059 -0.770 0.000 1.304 146 L HN 0.165 nan 8.230 nan 0.000 0.441 147 E N 1.137 121.321 120.200 -0.026 0.000 2.200 147 E HA 0.029 4.214 4.350 -0.273 0.000 0.283 147 E C -1.141 175.648 176.600 0.315 0.000 1.015 147 E CA -0.648 55.823 56.400 0.118 0.000 0.819 147 E CB 1.172 30.920 29.700 0.081 0.000 1.081 147 E HN 0.417 nan 8.360 nan 0.000 0.397 148 D N 4.116 124.747 120.400 0.385 0.000 2.435 148 D HA -0.011 4.465 4.640 -0.273 0.000 0.230 148 D C 0.816 177.227 176.300 0.185 0.000 1.215 148 D CA 0.175 54.348 54.000 0.288 0.000 0.947 148 D CB 0.782 41.662 40.800 0.133 0.000 1.048 148 D HN 0.521 nan 8.370 nan 0.000 0.512 149 T N 1.266 115.914 114.554 0.156 0.000 2.857 149 T HA -0.038 4.147 4.350 -0.273 0.000 0.266 149 T C 1.660 176.413 174.700 0.087 0.000 1.048 149 T CA 1.454 63.620 62.100 0.110 0.000 1.139 149 T CB -0.069 68.850 68.868 0.086 0.000 0.874 149 T HN 0.403 nan 8.240 nan 0.000 0.455 150 G N -0.439 108.405 108.800 0.074 0.000 2.985 150 G HA2 0.109 3.905 3.960 -0.273 0.000 0.209 150 G HA3 0.109 3.905 3.960 -0.273 0.000 0.209 150 G C 0.201 175.127 174.900 0.043 0.000 1.165 150 G CA -0.359 44.764 45.100 0.037 0.000 0.776 150 G HN 0.668 nan 8.290 nan 0.000 0.541 151 Y N 1.354 121.650 120.300 -0.006 0.000 2.359 151 Y HA 0.473 4.859 4.550 -0.273 0.000 0.330 151 Y C 0.142 176.040 175.900 -0.003 0.000 1.143 151 Y CA -0.363 57.731 58.100 -0.009 0.000 1.318 151 Y CB 0.657 39.114 38.460 -0.005 0.000 1.234 151 Y HN 0.111 nan 8.280 nan 0.000 0.522 152 Q N 4.403 123.596 119.800 -1.012 0.000 2.397 152 Q HA 0.527 4.703 4.340 -0.273 0.000 0.275 152 Q C -1.181 174.224 176.000 -0.992 0.000 1.090 152 Q CA -1.405 53.934 55.803 -0.773 0.000 0.809 152 Q CB 2.648 31.178 28.738 -0.347 0.000 1.362 152 Q HN 0.685 nan 8.270 nan 0.000 0.431 153 V N 0.259 119.851 119.914 -0.536 0.000 2.775 153 V HA 0.481 4.437 4.120 -0.273 0.000 0.299 153 V C 0.114 176.117 176.094 -0.151 0.000 1.062 153 V CA -0.005 62.142 62.300 -0.256 0.000 1.063 153 V CB 0.514 32.301 31.823 -0.061 0.000 0.994 153 V HN 0.990 nan 8.190 nan 0.000 0.483 154 E N 0.000 120.170 120.200 -0.051 0.000 2.725 154 E HA 0.000 4.186 4.350 -0.273 0.000 0.291 154 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 154 E CB 0.000 29.682 29.700 -0.029 0.000 0.812 154 E HN 0.000 nan 8.360 nan 0.000 0.440