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 1qwi_1_C DATA FIRST_RESID 2 DATA SEQUENCE TIHKKGQAHW ESDIKRGKGT VSTESGVLNQ QPYGFNTRFE GEKGTNPEEL DATA SEQUENCE IGAAHAACFS XALSLXLGEA GFTPTSIDTT ADVSLDKVDA GFAITKIALK DATA SEQUENCE SEVAVPGIDA STFDGIIQKA KAGCPVSQVL KAEITLDYQL KS 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.716 174.700 0.027 0.000 1.109 2 T CA 0.000 62.109 62.100 0.015 0.000 1.349 2 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 3 I N 4.048 124.574 120.570 -0.073 0.000 2.395 3 I HA 0.427 4.499 4.170 -0.165 0.000 0.289 3 I C -0.241 175.762 176.117 -0.190 0.000 1.023 3 I CA -0.511 60.762 61.300 -0.045 0.000 1.350 3 I CB 0.863 38.838 38.000 -0.042 0.000 1.409 3 I HN 0.658 nan 8.210 nan 0.000 0.507 4 H N 5.573 124.643 119.070 0.000 0.000 2.547 4 H HA 0.509 5.064 4.556 -0.001 0.000 0.342 4 H C -0.913 174.416 175.328 0.001 0.000 1.048 4 H CA -0.827 55.221 56.048 0.000 0.000 1.204 4 H CB 1.345 31.108 29.762 0.001 0.000 1.493 4 H HN 0.260 nan 8.280 nan 0.000 0.511 5 K N 2.744 123.192 120.400 0.081 0.000 2.378 5 K HA 0.450 4.671 4.320 -0.165 0.000 0.252 5 K C -0.692 175.937 176.600 0.049 0.000 0.931 5 K CA -0.760 55.557 56.287 0.050 0.000 0.794 5 K CB 2.731 35.242 32.500 0.018 0.000 1.181 5 K HN 0.554 nan 8.250 nan 0.000 0.425 6 K N 0.570 120.995 120.400 0.041 0.000 2.259 6 K HA 0.658 4.879 4.320 -0.165 0.000 0.252 6 K C -0.075 176.537 176.600 0.021 0.000 0.936 6 K CA -0.896 55.412 56.287 0.035 0.000 0.810 6 K CB 2.223 34.745 32.500 0.037 0.000 1.143 6 K HN 0.760 nan 8.250 nan 0.000 0.427 7 G N 1.168 109.979 108.800 0.018 0.000 2.574 7 G HA2 0.550 4.411 3.960 -0.165 0.000 0.299 7 G HA3 0.550 4.411 3.960 -0.165 0.000 0.299 7 G C -1.514 173.396 174.900 0.017 0.000 1.298 7 G CA -0.508 44.598 45.100 0.009 0.000 0.952 7 G HN 0.604 nan 8.290 nan 0.000 0.477 8 Q N -1.101 118.711 119.800 0.019 0.000 2.590 8 Q HA 0.809 5.050 4.340 -0.165 0.000 0.295 8 Q C -1.256 174.777 176.000 0.056 0.000 0.973 8 Q CA -1.237 54.591 55.803 0.042 0.000 0.768 8 Q CB 2.176 30.946 28.738 0.055 0.000 1.479 8 Q HN 1.301 nan 8.270 nan 0.000 0.419 9 A N 0.462 123.346 122.820 0.106 0.000 2.587 9 A HA 0.741 4.962 4.320 -0.165 0.000 0.293 9 A C -2.101 175.652 177.584 0.280 0.000 1.087 9 A CA -0.513 51.634 52.037 0.183 0.000 0.692 9 A CB 1.851 20.944 19.000 0.155 0.000 1.291 9 A HN 0.858 nan 8.150 nan 0.000 0.407 10 H N 0.107 119.338 119.070 0.268 0.000 2.717 10 H HA 0.701 5.158 4.556 -0.166 0.000 0.366 10 H C -1.701 173.828 175.328 0.335 0.000 1.132 10 H CA -0.512 55.675 56.048 0.233 0.000 1.180 10 H CB 1.351 31.193 29.762 0.134 0.000 1.678 10 H HN 0.798 nan 8.280 nan 0.000 0.537 11 W N 5.465 126.391 121.300 -0.622 0.000 3.217 11 W HA 0.357 4.918 4.660 -0.165 0.000 0.323 11 W C -1.715 174.510 176.519 -0.491 0.000 1.216 11 W CA -0.665 56.444 57.345 -0.394 0.000 1.194 11 W CB 2.326 31.692 29.460 -0.158 0.000 1.397 11 W HN 0.876 nan 8.180 nan 0.000 0.537 12 E N 3.294 123.122 120.200 -0.621 0.000 2.331 12 E HA 0.540 4.791 4.350 -0.165 0.000 0.275 12 E C -0.459 176.007 176.600 -0.222 0.000 0.895 12 E CA -0.609 55.640 56.400 -0.252 0.000 0.753 12 E CB 2.149 31.759 29.700 -0.150 0.000 1.216 12 E HN 0.437 nan 8.360 nan 0.000 0.434 13 S N 1.232 116.947 115.700 0.025 0.000 3.740 13 S HA -0.211 4.160 4.470 -0.165 0.000 0.637 13 S C -0.377 174.374 174.600 0.252 0.000 2.126 13 S CA 0.998 59.241 58.200 0.072 0.000 2.309 13 S CB -1.147 62.040 63.200 -0.021 0.000 0.330 13 S HN 1.043 nan 8.310 nan 0.000 1.786 14 D N 0.216 120.724 120.400 0.179 0.000 2.398 14 D HA 0.426 4.967 4.640 -0.165 0.000 0.264 14 D C 1.302 177.806 176.300 0.340 0.000 1.263 14 D CA 0.076 54.197 54.000 0.201 0.000 1.037 14 D CB -0.054 40.791 40.800 0.074 0.000 1.101 14 D HN 0.468 nan 8.370 nan 0.000 0.551 15 I N -0.959 119.726 120.570 0.191 0.000 2.617 15 I HA 0.001 4.072 4.170 -0.165 0.000 0.256 15 I C 2.267 178.448 176.117 0.106 0.000 1.167 15 I CA 1.658 63.087 61.300 0.215 0.000 1.469 15 I CB -0.773 37.220 38.000 -0.011 0.000 1.098 15 I HN 0.526 nan 8.210 nan 0.000 0.436 16 K N 0.623 121.009 120.400 -0.024 0.000 2.099 16 K HA 0.247 4.468 4.320 -0.165 0.000 0.203 16 K C 2.303 178.893 176.600 -0.017 0.000 1.047 16 K CA 1.189 57.416 56.287 -0.099 0.000 0.963 16 K CB -1.143 nan 32.500 nan 0.000 0.759 16 K HN 0.381 nan 8.250 nan 0.000 0.451 17 R N 1.030 121.528 120.500 -0.003 0.000 2.362 17 R HA 0.421 4.662 4.340 -0.165 0.000 0.227 17 R C 1.360 177.631 176.300 -0.049 0.000 0.905 17 R CA 0.487 56.575 56.100 -0.019 0.000 1.067 17 R CB -0.615 nan 30.300 nan 0.000 1.078 17 R HN 0.684 nan 8.270 nan 0.000 0.516 18 G N 0.531 109.318 108.800 -0.022 0.000 2.547 18 G HA2 0.525 4.386 3.960 -0.165 0.000 0.291 18 G HA3 0.525 4.386 3.960 -0.165 0.000 0.291 18 G C -0.239 174.328 174.900 -0.555 0.000 1.211 18 G CA -0.117 44.861 45.100 -0.204 0.000 0.950 18 G HN 0.592 nan 8.290 nan 0.000 0.504 19 K N -1.325 118.420 120.400 -1.091 0.000 2.522 19 K HA 0.790 5.011 4.320 -0.165 0.000 0.275 19 K C -0.575 175.135 176.600 -1.484 0.000 1.006 19 K CA -0.972 54.622 56.287 -1.154 0.000 0.890 19 K CB 1.862 34.059 32.500 -0.505 0.000 1.475 19 K HN 0.931 nan 8.250 nan 0.000 0.441 20 G N -0.171 108.038 108.800 -0.985 0.000 2.727 20 G HA2 0.709 4.570 3.960 -0.165 0.000 0.289 20 G HA3 0.709 4.570 3.960 -0.165 0.000 0.289 20 G C -1.352 173.581 174.900 0.056 0.000 1.418 20 G CA -0.560 44.294 45.100 -0.410 0.000 0.818 20 G HN 0.878 nan 8.290 nan 0.000 0.486 21 T N -3.241 111.577 114.554 0.439 0.000 2.883 21 T HA 0.736 4.987 4.350 -0.165 0.000 0.301 21 T C -1.503 173.440 174.700 0.405 0.000 1.158 21 T CA -0.819 61.535 62.100 0.423 0.000 1.007 21 T CB 1.781 70.775 68.868 0.210 0.000 1.186 21 T HN 1.530 nan 8.240 nan 0.000 0.499 22 V N 0.822 120.847 119.914 0.186 0.000 2.789 22 V HA 0.843 4.864 4.120 -0.165 0.000 0.311 22 V C -1.081 175.028 176.094 0.025 0.000 1.073 22 V CA -0.209 62.102 62.300 0.019 0.000 0.921 22 V CB 2.160 33.856 31.823 -0.212 0.000 1.009 22 V HN 1.294 nan 8.190 nan 0.000 0.426 23 S N 2.836 118.547 115.700 0.019 0.000 2.661 23 S HA 0.865 5.236 4.470 -0.165 0.000 0.285 23 S C -0.581 174.023 174.600 0.006 0.000 1.138 23 S CA -0.389 57.822 58.200 0.017 0.000 0.855 23 S CB 2.243 65.461 63.200 0.031 0.000 1.136 23 S HN 1.155 nan 8.310 nan 0.000 0.484 24 T N -2.021 112.537 114.554 0.007 0.000 2.906 24 T HA 0.460 4.711 4.350 -0.165 0.000 0.295 24 T C 0.777 175.484 174.700 0.011 0.000 1.075 24 T CA -0.794 61.310 62.100 0.006 0.000 1.005 24 T CB 1.579 70.448 68.868 0.001 0.000 1.136 24 T HN 0.751 nan 8.240 nan 0.000 0.498 25 E N 1.060 121.268 120.200 0.013 0.000 2.204 25 E HA -0.161 4.090 4.350 -0.165 0.000 0.194 25 E C 1.825 178.433 176.600 0.012 0.000 0.989 25 E CA 1.539 57.947 56.400 0.014 0.000 0.824 25 E CB -0.292 29.419 29.700 0.018 0.000 0.756 25 E HN 0.663 nan 8.360 nan 0.000 0.477 26 S N -0.222 115.484 115.700 0.010 0.000 2.453 26 S HA 0.117 4.488 4.470 -0.165 0.000 0.231 26 S C 1.819 176.423 174.600 0.008 0.000 1.005 26 S CA 0.783 58.988 58.200 0.009 0.000 0.949 26 S CB -0.111 63.094 63.200 0.008 0.000 0.774 26 S HN 0.685 nan 8.310 nan 0.000 0.510 27 G N 0.371 109.176 108.800 0.008 0.000 2.194 27 G HA2 -0.348 3.513 3.960 -0.165 0.000 0.236 27 G HA3 -0.348 3.513 3.960 -0.165 0.000 0.236 27 G C 0.977 175.881 174.900 0.006 0.000 0.987 27 G CA 0.461 45.565 45.100 0.007 0.000 0.635 27 G HN 1.412 nan 8.290 nan 0.000 0.520 28 V N -1.440 118.478 119.914 0.006 0.000 2.568 28 V HA 0.271 4.292 4.120 -0.165 0.000 0.253 28 V C 1.219 177.316 176.094 0.004 0.000 1.072 28 V CA 1.845 64.148 62.300 0.005 0.000 1.084 28 V CB -0.302 31.524 31.823 0.004 0.000 0.676 28 V HN 0.476 nan 8.190 nan 0.000 0.469 29 L N 1.765 122.990 121.223 0.004 0.000 2.349 29 L HA 0.586 4.827 4.340 -0.165 0.000 0.278 29 L C -0.713 176.163 176.870 0.010 0.000 0.996 29 L CA -0.287 54.556 54.840 0.005 0.000 0.825 29 L CB 1.644 43.701 42.059 -0.004 0.000 1.243 29 L HN 0.268 nan 8.230 nan 0.000 0.412 30 N N 3.987 122.695 118.700 0.014 0.000 2.617 30 N HA 0.219 4.860 4.740 -0.165 0.000 0.263 30 N C -0.732 174.791 175.510 0.022 0.000 1.074 30 N CA -0.317 52.742 53.050 0.016 0.000 0.841 30 N CB 0.831 39.324 38.487 0.010 0.000 1.221 30 N HN 0.533 nan 8.380 nan 0.000 0.529 31 Q N 0.007 119.827 119.800 0.033 0.000 2.451 31 Q HA -0.287 3.954 4.340 -0.165 0.000 0.305 31 Q C -0.798 175.239 176.000 0.061 0.000 1.345 31 Q CA 0.607 56.439 55.803 0.048 0.000 0.854 31 Q CB -0.942 27.806 28.738 0.017 0.000 1.162 31 Q HN 0.664 nan 8.270 nan 0.000 0.440 32 Q N 1.084 120.925 119.800 0.069 0.000 2.293 32 Q HA 0.240 4.482 4.340 -0.165 0.000 0.263 32 Q C -2.387 173.696 176.000 0.138 0.000 1.002 32 Q CA -1.736 54.112 55.803 0.075 0.000 0.910 32 Q CB 0.935 29.703 28.738 0.050 0.000 1.185 32 Q HN 0.015 nan 8.270 nan 0.000 0.401 33 P HA 0.050 nan 4.420 nan 0.000 0.267 33 P C -1.614 175.832 177.300 0.242 0.000 1.200 33 P CA 0.339 63.523 63.100 0.139 0.000 0.772 33 P CB 0.215 31.949 31.700 0.057 0.000 0.855 34 Y N 0.043 120.374 120.300 0.051 0.000 2.641 34 Y HA 0.795 5.247 4.550 -0.162 0.000 0.333 34 Y C -0.517 175.476 175.900 0.156 0.000 1.174 34 Y CA -0.897 57.255 58.100 0.087 0.000 1.057 34 Y CB 0.726 39.246 38.460 0.101 0.000 1.322 34 Y HN 0.721 nan 8.280 nan 0.000 0.457 35 G N 0.864 109.680 108.800 0.026 0.000 2.427 35 G HA2 0.219 4.080 3.960 -0.165 0.000 0.306 35 G HA3 0.219 4.080 3.960 -0.165 0.000 0.306 35 G C -1.020 174.044 174.900 0.274 0.000 1.280 35 G CA -0.326 44.838 45.100 0.106 0.000 0.837 35 G HN 0.878 nan 8.290 nan 0.000 0.482 36 F N 2.011 122.113 119.950 0.253 0.000 2.126 36 F HA -0.142 4.286 4.527 -0.165 0.000 0.299 36 F C 2.842 178.764 175.800 0.204 0.000 1.096 36 F CA 2.645 60.814 58.000 0.282 0.000 1.255 36 F CB 0.024 39.159 39.000 0.225 0.000 0.997 36 F HN 0.521 nan 8.300 nan 0.000 0.479 37 N N -0.000 118.845 118.700 0.242 0.000 2.043 37 N HA -0.245 4.396 4.740 -0.165 0.000 0.193 37 N C 1.692 177.206 175.510 0.006 0.000 1.037 37 N CA 2.711 55.830 53.050 0.116 0.000 0.851 37 N CB -1.756 36.801 38.487 0.117 0.000 1.027 37 N HN 0.449 nan 8.380 nan 0.000 0.422 38 T N -2.415 112.149 114.554 0.016 0.000 2.985 38 T HA 0.061 4.312 4.350 -0.165 0.000 0.266 38 T C 2.057 176.688 174.700 -0.114 0.000 1.076 38 T CA 0.617 62.706 62.100 -0.018 0.000 1.135 38 T CB 0.031 68.922 68.868 0.039 0.000 0.890 38 T HN 0.247 nan 8.240 nan 0.000 0.480 39 R N -0.719 119.658 120.500 -0.204 0.000 2.090 39 R HA 0.243 4.484 4.340 -0.165 0.000 0.219 39 R C 1.258 177.076 176.300 -0.803 0.000 1.100 39 R CA 0.768 56.564 56.100 -0.507 0.000 0.991 39 R CB 0.039 29.954 30.300 -0.641 0.000 0.893 39 R HN 0.457 nan 8.270 nan 0.000 0.443 40 F N -0.207 119.445 119.950 -0.497 0.000 2.727 40 F HA 0.255 4.683 4.527 -0.164 0.000 0.302 40 F C 1.349 176.907 175.800 -0.405 0.000 1.107 40 F CA -0.072 57.566 58.000 -0.602 0.000 1.277 40 F CB 0.677 38.993 39.000 -1.140 0.000 1.079 40 F HN -0.127 nan 8.300 nan 0.000 0.594 41 E N 0.018 120.116 120.200 -0.169 0.000 2.476 41 E HA 0.233 4.484 4.350 -0.165 0.000 0.196 41 E C 1.736 178.324 176.600 -0.020 0.000 1.029 41 E CA 0.489 56.866 56.400 -0.039 0.000 0.896 41 E CB 0.075 29.798 29.700 0.038 0.000 1.012 41 E HN 0.326 nan 8.360 nan 0.000 0.475 42 G N 2.273 111.040 108.800 -0.054 0.000 2.166 42 G HA2 -0.359 3.502 3.960 -0.165 0.000 0.260 42 G HA3 -0.359 3.502 3.960 -0.165 0.000 0.260 42 G C 0.228 175.117 174.900 -0.019 0.000 0.986 42 G CA 0.733 45.811 45.100 -0.036 0.000 0.683 42 G HN 0.373 nan 8.290 nan 0.000 0.527 43 E N 0.502 120.695 120.200 -0.013 0.000 2.344 43 E HA 0.341 4.592 4.350 -0.165 0.000 0.270 43 E C 0.804 177.403 176.600 -0.001 0.000 1.021 43 E CA -0.575 55.827 56.400 0.004 0.000 0.887 43 E CB 0.303 30.015 29.700 0.019 0.000 0.997 43 E HN 0.318 nan 8.360 nan 0.000 0.429 44 K N 2.753 123.155 120.400 0.003 0.000 2.491 44 K HA 0.188 4.409 4.320 -0.165 0.000 0.279 44 K C -0.303 176.303 176.600 0.010 0.000 1.026 44 K CA 0.900 57.189 56.287 0.002 0.000 1.070 44 K CB 0.186 32.689 32.500 0.004 0.000 0.887 44 K HN 0.660 nan 8.250 nan 0.000 0.481 45 G N 1.496 110.301 108.800 0.009 0.000 2.339 45 G HA2 0.034 3.895 3.960 -0.165 0.000 0.302 45 G HA3 0.034 3.895 3.960 -0.165 0.000 0.302 45 G C -0.932 173.982 174.900 0.023 0.000 1.425 45 G CA -0.744 44.371 45.100 0.025 0.000 0.899 45 G HN 0.569 nan 8.290 nan 0.000 0.619 46 T N -0.575 114.002 114.554 0.039 0.000 2.766 46 T HA 0.594 4.846 4.350 -0.165 0.000 0.295 46 T C 0.318 175.036 174.700 0.029 0.000 1.024 46 T CA 0.678 62.789 62.100 0.018 0.000 1.018 46 T CB 0.227 69.098 68.868 0.005 0.000 1.002 46 T HN 1.443 nan 8.240 nan 0.000 0.532 47 N N 0.695 119.377 118.700 -0.030 0.000 3.127 47 N HA 0.340 4.981 4.740 -0.165 0.000 0.239 47 N C -2.813 172.630 175.510 -0.111 0.000 1.407 47 N CA -1.213 51.806 53.050 -0.053 0.000 0.891 47 N CB 0.775 39.211 38.487 -0.084 0.000 1.447 47 N HN 0.107 nan 8.380 nan 0.000 0.507 48 P HA -0.140 nan 4.420 nan 0.000 0.216 48 P C 0.552 177.796 177.300 -0.094 0.000 1.153 48 P CA 1.499 64.524 63.100 -0.125 0.000 0.858 48 P CB 0.202 31.834 31.700 -0.114 0.000 0.789 49 E N -0.024 120.114 120.200 -0.104 0.000 2.058 49 E HA -0.229 4.023 4.350 -0.165 0.000 0.194 49 E C 1.982 178.550 176.600 -0.054 0.000 0.997 49 E CA 1.703 58.055 56.400 -0.079 0.000 0.801 49 E CB -0.947 28.692 29.700 -0.102 0.000 0.746 49 E HN 0.572 nan 8.360 nan 0.000 0.450 50 E N 0.531 120.697 120.200 -0.057 0.000 2.204 50 E HA -0.129 4.123 4.350 -0.165 0.000 0.194 50 E C 1.923 178.507 176.600 -0.026 0.000 0.989 50 E CA 0.780 57.158 56.400 -0.036 0.000 0.824 50 E CB -0.355 29.324 29.700 -0.035 0.000 0.756 50 E HN 0.224 nan 8.360 nan 0.000 0.477 51 L N 0.582 121.781 121.223 -0.040 0.000 2.109 51 L HA -0.068 4.174 4.340 -0.165 0.000 0.207 51 L C 2.554 179.414 176.870 -0.016 0.000 1.086 51 L CA 0.853 55.673 54.840 -0.033 0.000 0.760 51 L CB -0.309 41.716 42.059 -0.057 0.000 0.910 51 L HN 0.197 nan 8.230 nan 0.000 0.437 52 I N -0.170 120.388 120.570 -0.019 0.000 2.315 52 I HA -0.169 3.903 4.170 -0.165 0.000 0.248 52 I C 2.617 178.758 176.117 0.041 0.000 1.117 52 I CA 1.278 62.576 61.300 -0.003 0.000 1.404 52 I CB -0.716 37.274 38.000 -0.016 0.000 1.071 52 I HN 0.249 nan 8.210 nan 0.000 0.419 53 G N 0.612 109.432 108.800 0.034 0.000 2.421 53 G HA2 -0.255 3.606 3.960 -0.165 0.000 0.216 53 G HA3 -0.255 3.606 3.960 -0.165 0.000 0.216 53 G C 1.869 176.805 174.900 0.059 0.000 1.171 53 G CA 0.840 45.972 45.100 0.053 0.000 0.775 53 G HN 0.480 nan 8.290 nan 0.000 0.543 54 A N 1.148 123.989 122.820 0.035 0.000 1.902 54 A HA 0.247 4.468 4.320 -0.165 0.000 0.217 54 A C 2.819 180.438 177.584 0.059 0.000 1.181 54 A CA 2.317 54.376 52.037 0.036 0.000 0.623 54 A CB -0.790 18.221 19.000 0.018 0.000 0.818 54 A HN 0.803 nan 8.150 nan 0.000 0.443 55 A N -1.315 121.540 122.820 0.058 0.000 1.902 55 A HA -0.204 4.018 4.320 -0.165 0.000 0.217 55 A C 2.069 179.732 177.584 0.131 0.000 1.181 55 A CA 1.827 53.903 52.037 0.065 0.000 0.623 55 A CB -0.965 18.053 19.000 0.031 0.000 0.818 55 A HN 0.798 nan 8.150 nan 0.000 0.443 56 H N -0.847 118.236 119.070 0.022 0.000 2.326 56 H HA -0.013 4.446 4.556 -0.162 0.000 0.301 56 H C 2.370 177.749 175.328 0.084 0.000 1.081 56 H CA 0.921 56.992 56.048 0.039 0.000 1.334 56 H CB 0.026 29.791 29.762 0.005 0.000 1.385 56 H HN 0.482 nan 8.280 nan 0.000 0.504 57 A N 0.907 123.811 122.820 0.139 0.000 1.902 57 A HA -0.153 4.068 4.320 -0.165 0.000 0.217 57 A C 2.517 180.193 177.584 0.153 0.000 1.181 57 A CA 1.532 53.628 52.037 0.098 0.000 0.623 57 A CB -0.985 18.046 19.000 0.052 0.000 0.818 57 A HN 0.591 nan 8.150 nan 0.000 0.443 58 A N -1.189 121.703 122.820 0.120 0.000 1.873 58 A HA -0.169 4.052 4.320 -0.165 0.000 0.215 58 A C 2.424 180.065 177.584 0.093 0.000 1.186 58 A CA 1.600 53.689 52.037 0.088 0.000 0.616 58 A CB -1.417 17.619 19.000 0.060 0.000 0.823 58 A HN 0.789 nan 8.150 nan 0.000 0.442 59 C N -1.372 118.005 119.300 0.128 0.000 2.436 59 C HA -0.125 4.236 4.460 -0.165 0.000 0.277 59 C C 2.458 177.526 174.990 0.131 0.000 1.241 59 C CA 1.311 60.398 59.018 0.115 0.000 1.721 59 C CB -1.558 26.261 27.740 0.131 0.000 2.043 59 C HN 0.647 nan 8.230 nan 0.000 0.472 60 F N 2.276 122.272 119.950 0.077 0.000 2.095 60 F HA 0.024 4.451 4.527 -0.167 0.000 0.298 60 F C 1.737 177.536 175.800 -0.001 0.000 1.104 60 F CA 1.677 59.696 58.000 0.033 0.000 1.232 60 F CB -0.872 38.116 39.000 -0.019 0.000 0.987 60 F HN 0.182 nan 8.300 nan 0.000 0.475 64 L N 1.138 122.120 121.223 -0.402 0.000 2.046 64 L HA 0.014 4.255 4.340 -0.165 0.000 0.208 64 L C 2.338 179.091 176.870 -0.195 0.000 1.077 64 L CA 3.125 57.729 54.840 -0.393 0.000 0.747 64 L CB -0.585 41.119 42.059 -0.592 0.000 0.896 64 L HN 0.488 nan 8.230 nan 0.000 0.432 65 S N -0.858 114.754 115.700 -0.147 0.000 2.368 65 S HA -0.111 4.260 4.470 -0.165 0.000 0.225 65 S C 1.197 175.772 174.600 -0.041 0.000 1.030 65 S CA 0.712 58.874 58.200 -0.063 0.000 0.999 65 S CB -0.596 62.576 63.200 -0.047 0.000 0.844 65 S HN 0.299 nan 8.310 nan 0.000 0.459 69 G N 0.481 109.326 108.800 0.076 0.000 2.418 69 G HA2 -0.197 3.664 3.960 -0.165 0.000 0.217 69 G HA3 -0.197 3.664 3.960 -0.165 0.000 0.217 69 G C 1.084 175.998 174.900 0.025 0.000 1.158 69 G CA 1.186 46.313 45.100 0.046 0.000 0.771 69 G HN 0.426 nan 8.290 nan 0.000 0.545 70 E N 0.553 120.767 120.200 0.024 0.000 2.153 70 E HA -0.032 4.219 4.350 -0.165 0.000 0.194 70 E C 2.666 179.278 176.600 0.020 0.000 0.988 70 E CA 0.749 57.156 56.400 0.011 0.000 0.811 70 E CB -0.132 29.572 29.700 0.007 0.000 0.746 70 E HN 0.439 nan 8.360 nan 0.000 0.466 71 A N 0.313 123.178 122.820 0.074 0.000 2.208 71 A HA 0.246 4.468 4.320 -0.165 0.000 0.209 71 A C 1.628 179.174 177.584 -0.063 0.000 1.161 71 A CA 0.771 52.877 52.037 0.115 0.000 0.782 71 A CB -0.156 19.041 19.000 0.327 0.000 0.816 71 A HN 0.318 nan 8.150 nan 0.000 0.477 72 G N -2.063 106.672 108.800 -0.109 0.000 2.142 72 G HA2 -0.198 3.664 3.960 -0.165 0.000 0.225 72 G HA3 -0.198 3.664 3.960 -0.165 0.000 0.225 72 G C -0.239 174.375 174.900 -0.476 0.000 1.015 72 G CA 0.075 45.001 45.100 -0.290 0.000 0.716 72 G HN 0.316 nan 8.290 nan 0.000 0.508 73 F N -0.099 119.856 119.950 0.009 0.000 2.561 73 F HA 0.805 5.232 4.527 -0.166 0.000 0.321 73 F C 0.621 176.427 175.800 0.010 0.000 1.065 73 F CA 0.151 58.160 58.000 0.016 0.000 0.934 73 F CB 2.273 41.295 39.000 0.038 0.000 1.215 73 F HN 0.290 nan 8.300 nan 0.000 0.471 74 T N 2.647 117.326 114.554 0.208 0.000 2.815 74 T HA 0.585 4.837 4.350 -0.165 0.000 0.289 74 T C -2.762 171.997 174.700 0.099 0.000 1.000 74 T CA -1.934 60.233 62.100 0.111 0.000 0.958 74 T CB 0.520 nan 68.868 nan 0.000 0.944 74 T HN 0.204 nan 8.240 nan 0.000 0.442 75 P HA 0.271 nan 4.420 nan 0.000 0.276 75 P C 0.586 177.901 177.300 0.026 0.000 1.235 75 P CA -0.174 62.954 63.100 0.046 0.000 0.772 75 P CB 1.304 33.029 31.700 0.042 0.000 0.871 76 T N 0.775 115.337 114.554 0.014 0.000 2.770 76 T HA -0.004 4.247 4.350 -0.165 0.000 0.263 76 T C 0.929 175.633 174.700 0.007 0.000 1.039 76 T CA 1.352 63.457 62.100 0.008 0.000 1.142 76 T CB -0.182 68.686 68.868 0.000 0.000 0.868 76 T HN 0.757 nan 8.240 nan 0.000 0.435 77 S N -0.436 115.267 115.700 0.006 0.000 2.537 77 S HA 0.676 5.047 4.470 -0.165 0.000 0.271 77 S C -1.519 173.092 174.600 0.018 0.000 1.148 77 S CA -1.102 57.105 58.200 0.010 0.000 0.868 77 S CB 1.482 64.688 63.200 0.009 0.000 1.115 77 S HN 0.232 nan 8.310 nan 0.000 0.461 78 I N 1.674 122.259 120.570 0.025 0.000 2.512 78 I HA 0.424 4.495 4.170 -0.165 0.000 0.287 78 I C -1.462 174.686 176.117 0.052 0.000 1.069 78 I CA -0.403 60.922 61.300 0.042 0.000 1.056 78 I CB 1.987 39.998 38.000 0.018 0.000 1.229 78 I HN 0.654 nan 8.210 nan 0.000 0.429 79 D N 5.289 125.732 120.400 0.071 0.000 2.505 79 D HA 0.379 4.920 4.640 -0.165 0.000 0.250 79 D C -0.822 175.533 176.300 0.092 0.000 1.164 79 D CA -0.167 53.872 54.000 0.066 0.000 0.870 79 D CB 2.553 43.382 40.800 0.048 0.000 1.160 79 D HN 0.337 nan 8.370 nan 0.000 0.549 80 T N 1.240 115.852 114.554 0.097 0.000 2.863 80 T HA 0.506 4.757 4.350 -0.165 0.000 0.285 80 T C -0.028 174.699 174.700 0.044 0.000 1.009 80 T CA -0.419 61.743 62.100 0.103 0.000 0.989 80 T CB 2.064 71.053 68.868 0.202 0.000 1.004 80 T HN 0.065 nan 8.240 nan 0.000 0.455 81 T N 2.262 116.819 114.554 0.004 0.000 2.841 81 T HA 0.701 4.952 4.350 -0.165 0.000 0.283 81 T C -0.673 173.989 174.700 -0.063 0.000 1.000 81 T CA -0.596 61.494 62.100 -0.017 0.000 0.977 81 T CB 1.381 70.242 68.868 -0.011 0.000 0.979 81 T HN 0.734 nan 8.240 nan 0.000 0.446 82 A N 2.557 125.342 122.820 -0.058 0.000 2.291 82 A HA 0.577 4.799 4.320 -0.165 0.000 0.311 82 A C -0.600 176.956 177.584 -0.046 0.000 1.224 82 A CA -0.668 51.315 52.037 -0.089 0.000 0.821 82 A CB 0.566 19.518 19.000 -0.080 0.000 1.172 82 A HN 0.696 nan 8.150 nan 0.000 0.494 83 D N 3.254 123.624 120.400 -0.049 0.000 2.396 83 D HA 0.377 4.918 4.640 -0.165 0.000 0.225 83 D C -0.634 175.655 176.300 -0.017 0.000 1.121 83 D CA 0.058 54.041 54.000 -0.029 0.000 0.853 83 D CB 1.269 42.051 40.800 -0.029 0.000 1.043 83 D HN 0.171 nan 8.370 nan 0.000 0.500 84 V N 3.228 123.136 119.914 -0.010 0.000 2.432 84 V HA 0.271 4.292 4.120 -0.165 0.000 0.275 84 V C 0.574 176.664 176.094 -0.006 0.000 1.043 84 V CA -0.587 61.712 62.300 -0.002 0.000 0.925 84 V CB 1.409 33.229 31.823 -0.005 0.000 0.985 84 V HN 0.482 nan 8.190 nan 0.000 0.466 85 S N 5.324 121.028 115.700 0.006 0.000 2.442 85 S HA 0.597 4.968 4.470 -0.165 0.000 0.297 85 S C -0.538 174.079 174.600 0.029 0.000 1.131 85 S CA -0.362 57.847 58.200 0.015 0.000 1.092 85 S CB 1.094 64.307 63.200 0.021 0.000 0.998 85 S HN 0.553 nan 8.310 nan 0.000 0.478 86 L N 4.538 125.783 121.223 0.038 0.000 2.318 86 L HA 0.537 4.779 4.340 -0.165 0.000 0.277 86 L C -0.974 176.007 176.870 0.185 0.000 1.008 86 L CA -0.098 54.791 54.840 0.081 0.000 0.846 86 L CB 0.761 42.810 42.059 -0.016 0.000 1.220 86 L HN 0.465 nan 8.230 nan 0.000 0.423 87 D N 2.765 123.294 120.400 0.214 0.000 2.228 87 D HA 0.271 4.812 4.640 -0.165 0.000 0.247 87 D C -0.735 175.696 176.300 0.219 0.000 0.995 87 D CA -0.549 53.573 54.000 0.203 0.000 0.903 87 D CB 2.191 43.047 40.800 0.093 0.000 1.205 87 D HN 0.256 nan 8.370 nan 0.000 0.459 88 K N 1.210 121.630 120.400 0.032 0.000 2.297 88 K HA 0.349 4.570 4.320 -0.165 0.000 0.286 88 K C -0.616 175.848 176.600 -0.227 0.000 1.053 88 K CA -0.371 55.676 56.287 -0.401 0.000 0.940 88 K CB 0.499 32.767 32.500 -0.386 0.000 1.019 88 K HN 0.268 nan 8.250 nan 0.000 0.475 89 V N 0.034 119.797 119.914 -0.252 0.000 3.164 89 V HA 0.461 4.482 4.120 -0.165 0.000 0.313 89 V C 0.433 176.440 176.094 -0.144 0.000 1.188 89 V CA -0.617 61.605 62.300 -0.130 0.000 1.058 89 V CB 1.734 33.521 31.823 -0.060 0.000 1.110 89 V HN 0.708 nan 8.190 nan 0.000 0.453 90 D N 1.079 121.426 120.400 -0.088 0.000 2.104 90 D HA -0.120 4.421 4.640 -0.165 0.000 0.194 90 D C 1.954 178.209 176.300 -0.075 0.000 0.994 90 D CA 2.288 56.241 54.000 -0.077 0.000 0.830 90 D CB -0.295 40.477 40.800 -0.048 0.000 0.959 90 D HN 0.843 nan 8.370 nan 0.000 0.452 91 A N -0.322 122.465 122.820 -0.056 0.000 2.168 91 A HA 0.362 4.583 4.320 -0.165 0.000 0.215 91 A C 1.540 179.101 177.584 -0.038 0.000 1.152 91 A CA 1.745 53.761 52.037 -0.035 0.000 0.716 91 A CB 0.041 19.035 19.000 -0.010 0.000 0.794 91 A HN 0.395 nan 8.150 nan 0.000 0.465 92 G N -2.094 106.648 108.800 -0.098 0.000 1.800 92 G HA2 0.221 4.082 3.960 -0.165 0.000 0.054 92 G HA3 0.221 4.082 3.960 -0.165 0.000 0.054 92 G C -0.548 174.161 174.900 -0.320 0.000 0.844 92 G CA -0.272 44.749 45.100 -0.131 0.000 1.105 92 G HN 0.332 nan 8.290 nan 0.000 0.327 93 F N 1.399 121.384 119.950 0.058 0.000 2.603 93 F HA 0.872 5.300 4.527 -0.165 0.000 0.317 93 F C 0.405 176.248 175.800 0.071 0.000 1.066 93 F CA -0.031 58.025 58.000 0.092 0.000 0.941 93 F CB 2.643 41.761 39.000 0.197 0.000 1.291 93 F HN 0.922 nan 8.300 nan 0.000 0.472 94 A N 1.575 124.553 122.820 0.263 0.000 2.594 94 A HA 0.744 4.965 4.320 -0.165 0.000 0.295 94 A C -1.447 176.210 177.584 0.121 0.000 1.071 94 A CA -0.639 51.487 52.037 0.148 0.000 0.685 94 A CB 1.130 20.180 19.000 0.084 0.000 1.285 94 A HN 0.682 nan 8.150 nan 0.000 0.405 95 I N 2.698 123.313 120.570 0.075 0.000 2.294 95 I HA 0.144 4.216 4.170 -0.165 0.000 0.295 95 I C 1.571 177.712 176.117 0.039 0.000 1.098 95 I CA 0.232 61.560 61.300 0.047 0.000 1.277 95 I CB 1.032 39.045 38.000 0.022 0.000 1.434 95 I HN 0.886 nan 8.210 nan 0.000 0.498 96 T N 2.023 116.602 114.554 0.042 0.000 3.044 96 T HA 0.105 4.356 4.350 -0.165 0.000 0.255 96 T C 0.601 175.315 174.700 0.023 0.000 1.073 96 T CA 0.223 62.341 62.100 0.031 0.000 1.125 96 T CB 0.362 69.250 68.868 0.034 0.000 0.908 96 T HN 0.516 nan 8.240 nan 0.000 0.480 97 K N -0.094 120.320 120.400 0.023 0.000 2.568 97 K HA 0.604 4.826 4.320 -0.165 0.000 0.273 97 K C -2.243 174.371 176.600 0.022 0.000 0.951 97 K CA -0.943 55.355 56.287 0.019 0.000 0.854 97 K CB 1.973 34.480 32.500 0.012 0.000 1.424 97 K HN 0.154 nan 8.250 nan 0.000 0.427 98 I N 2.632 123.219 120.570 0.028 0.000 2.468 98 I HA 0.375 4.446 4.170 -0.165 0.000 0.285 98 I C -0.715 175.388 176.117 -0.023 0.000 1.039 98 I CA -0.918 60.400 61.300 0.030 0.000 1.074 98 I CB 1.958 40.036 38.000 0.130 0.000 1.228 98 I HN 0.700 nan 8.210 nan 0.000 0.436 99 A N 8.160 130.951 122.820 -0.049 0.000 2.260 99 A HA 0.710 4.931 4.320 -0.165 0.000 0.312 99 A C -0.568 176.936 177.584 -0.133 0.000 1.321 99 A CA -0.363 51.627 52.037 -0.078 0.000 0.928 99 A CB 0.344 19.314 19.000 -0.049 0.000 1.158 99 A HN 0.701 nan 8.150 nan 0.000 0.542 100 L N 2.526 123.623 121.223 -0.209 0.000 2.289 100 L HA 0.495 4.737 4.340 -0.165 0.000 0.285 100 L C 0.380 177.141 176.870 -0.182 0.000 1.049 100 L CA -0.317 54.344 54.840 -0.298 0.000 0.804 100 L CB 1.444 43.148 42.059 -0.591 0.000 1.195 100 L HN 0.751 nan 8.230 nan 0.000 0.428 101 K N 2.514 122.845 120.400 -0.114 0.000 2.507 101 K HA 0.521 4.743 4.320 -0.165 0.000 0.252 101 K C -1.318 175.297 176.600 0.025 0.000 0.943 101 K CA -0.275 55.996 56.287 -0.026 0.000 0.808 101 K CB 1.917 34.407 32.500 -0.017 0.000 1.142 101 K HN 0.516 nan 8.250 nan 0.000 0.426 102 S N 3.121 118.886 115.700 0.108 0.000 2.548 102 S HA 0.387 4.758 4.470 -0.165 0.000 0.286 102 S C -1.532 173.186 174.600 0.196 0.000 1.098 102 S CA -0.687 57.619 58.200 0.176 0.000 0.930 102 S CB 1.386 64.769 63.200 0.305 0.000 1.070 102 S HN 0.674 nan 8.310 nan 0.000 0.480 103 E N 2.213 122.501 120.200 0.147 0.000 2.155 103 E HA 0.540 4.792 4.350 -0.165 0.000 0.264 103 E C -1.357 175.306 176.600 0.104 0.000 0.886 103 E CA -0.669 55.800 56.400 0.115 0.000 0.752 103 E CB 1.860 31.599 29.700 0.065 0.000 1.133 103 E HN 0.373 nan 8.360 nan 0.000 0.414 104 V N 1.658 121.629 119.914 0.096 0.000 2.604 104 V HA 0.693 4.715 4.120 -0.165 0.000 0.305 104 V C -0.456 175.592 176.094 -0.076 0.000 1.043 104 V CA -0.901 61.424 62.300 0.041 0.000 0.888 104 V CB 1.806 33.714 31.823 0.142 0.000 0.995 104 V HN 0.731 nan 8.190 nan 0.000 0.429 105 A N 3.958 126.738 122.820 -0.066 0.000 2.291 105 A HA 0.841 5.062 4.320 -0.165 0.000 0.311 105 A C -0.957 176.570 177.584 -0.096 0.000 1.224 105 A CA -0.491 51.491 52.037 -0.093 0.000 0.821 105 A CB 1.281 20.254 19.000 -0.045 0.000 1.172 105 A HN 0.781 nan 8.150 nan 0.000 0.494 106 V N 4.783 124.601 119.914 -0.160 0.000 2.445 106 V HA 0.275 4.296 4.120 -0.165 0.000 0.283 106 V C -2.676 173.361 176.094 -0.095 0.000 1.014 106 V CA -1.516 60.717 62.300 -0.113 0.000 0.852 106 V CB 1.679 33.394 31.823 -0.180 0.000 1.021 106 V HN 0.753 nan 8.190 nan 0.000 0.435 107 P HA 0.189 nan 4.420 nan 0.000 0.262 107 P C 1.093 178.410 177.300 0.028 0.000 1.199 107 P CA 1.389 64.487 63.100 -0.003 0.000 0.763 107 P CB 0.597 32.308 31.700 0.018 0.000 0.790 108 G N 3.289 112.091 108.800 0.004 0.000 2.166 108 G HA2 -0.304 3.557 3.960 -0.165 0.000 0.260 108 G HA3 -0.304 3.557 3.960 -0.165 0.000 0.260 108 G C 0.253 175.180 174.900 0.045 0.000 0.986 108 G CA -0.147 44.973 45.100 0.034 0.000 0.683 108 G HN 0.596 nan 8.290 nan 0.000 0.527 109 I N 0.646 121.181 120.570 -0.058 0.000 2.519 109 I HA 0.407 4.478 4.170 -0.165 0.000 0.287 109 I C 0.539 176.588 176.117 -0.113 0.000 1.047 109 I CA -0.578 60.606 61.300 -0.194 0.000 1.381 109 I CB 0.659 38.331 38.000 -0.546 0.000 1.417 109 I HN 0.176 nan 8.210 nan 0.000 0.540 110 D N 5.096 125.460 120.400 -0.059 0.000 2.425 110 D HA 0.188 4.729 4.640 -0.165 0.000 0.247 110 D C 0.962 177.274 176.300 0.020 0.000 1.147 110 D CA 0.535 54.536 54.000 0.002 0.000 0.879 110 D CB 1.648 42.473 40.800 0.042 0.000 1.179 110 D HN 0.628 nan 8.370 nan 0.000 0.456 111 A N 3.194 126.038 122.820 0.040 0.000 1.883 111 A HA -0.210 4.011 4.320 -0.165 0.000 0.217 111 A C 2.205 179.877 177.584 0.145 0.000 1.186 111 A CA 1.999 54.096 52.037 0.100 0.000 0.624 111 A CB -0.969 18.076 19.000 0.075 0.000 0.822 111 A HN 0.588 nan 8.150 nan 0.000 0.444 112 S N -1.274 114.481 115.700 0.091 0.000 2.356 112 S HA -0.140 4.231 4.470 -0.165 0.000 0.223 112 S C 2.089 176.727 174.600 0.064 0.000 1.032 112 S CA 2.174 60.421 58.200 0.079 0.000 1.005 112 S CB -0.646 62.587 63.200 0.054 0.000 0.867 112 S HN 0.622 nan 8.310 nan 0.000 0.449 113 T N 1.425 116.012 114.554 0.054 0.000 2.720 113 T HA -0.077 4.174 4.350 -0.165 0.000 0.268 113 T C 1.348 176.044 174.700 -0.007 0.000 1.037 113 T CA 1.545 63.661 62.100 0.027 0.000 1.144 113 T CB -0.563 68.324 68.868 0.031 0.000 0.864 113 T HN 0.517 nan 8.240 nan 0.000 0.444 114 F N 2.149 122.013 119.950 -0.144 0.000 2.134 114 F HA -0.107 4.321 4.527 -0.164 0.000 0.299 114 F C 2.073 177.786 175.800 -0.144 0.000 1.097 114 F CA 1.572 59.461 58.000 -0.185 0.000 1.264 114 F CB -0.550 38.344 39.000 -0.177 0.000 1.001 114 F HN 0.124 nan 8.300 nan 0.000 0.479 115 D N -0.421 119.950 120.400 -0.048 0.000 2.149 115 D HA -0.143 4.398 4.640 -0.165 0.000 0.198 115 D C 2.478 178.672 176.300 -0.177 0.000 0.990 115 D CA 1.652 55.597 54.000 -0.093 0.000 0.839 115 D CB -0.726 40.156 40.800 0.137 0.000 0.948 115 D HN 0.365 nan 8.370 nan 0.000 0.460 116 G N 0.258 108.987 108.800 -0.118 0.000 2.421 116 G HA2 -0.212 3.649 3.960 -0.165 0.000 0.216 116 G HA3 -0.212 3.649 3.960 -0.165 0.000 0.216 116 G C 1.757 176.560 174.900 -0.161 0.000 1.171 116 G CA 0.785 45.827 45.100 -0.097 0.000 0.775 116 G HN 0.354 nan 8.290 nan 0.000 0.543 117 I N 0.326 120.749 120.570 -0.245 0.000 2.142 117 I HA -0.115 3.956 4.170 -0.165 0.000 0.240 117 I C 2.590 178.486 176.117 -0.369 0.000 1.078 117 I CA 0.912 62.044 61.300 -0.280 0.000 1.343 117 I CB -0.193 37.624 38.000 -0.306 0.000 1.046 117 I HN 0.155 nan 8.210 nan 0.000 0.405 118 I N 0.377 120.569 120.570 -0.631 0.000 2.394 118 I HA -0.286 3.785 4.170 -0.165 0.000 0.251 118 I C 2.571 178.569 176.117 -0.198 0.000 1.136 118 I CA 1.272 62.251 61.300 -0.534 0.000 1.425 118 I CB -0.115 37.327 38.000 -0.929 0.000 1.079 118 I HN 0.304 nan 8.210 nan 0.000 0.425 119 Q N 0.714 120.407 119.800 -0.179 0.000 2.119 119 Q HA -0.181 4.060 4.340 -0.165 0.000 0.201 119 Q C 2.142 178.130 176.000 -0.021 0.000 0.972 119 Q CA 1.158 56.929 55.803 -0.053 0.000 0.847 119 Q CB -0.302 28.414 28.738 -0.037 0.000 0.903 119 Q HN 0.449 nan 8.270 nan 0.000 0.433 120 K N 0.445 120.811 120.400 -0.056 0.000 2.097 120 K HA -0.021 4.200 4.320 -0.165 0.000 0.206 120 K C 1.940 178.536 176.600 -0.007 0.000 1.049 120 K CA 1.111 57.378 56.287 -0.033 0.000 0.933 120 K CB -0.186 32.281 32.500 -0.054 0.000 0.717 120 K HN 0.148 nan 8.250 nan 0.000 0.442 121 A N 1.580 124.386 122.820 -0.024 0.000 1.929 121 A HA -0.138 4.083 4.320 -0.165 0.000 0.216 121 A C 2.148 179.868 177.584 0.227 0.000 1.176 121 A CA 1.310 53.347 52.037 0.001 0.000 0.628 121 A CB -0.264 18.612 19.000 -0.207 0.000 0.816 121 A HN 0.199 nan 8.150 nan 0.000 0.444 122 K N -0.244 120.347 120.400 0.320 0.000 2.097 122 K HA -0.050 4.171 4.320 -0.165 0.000 0.205 122 K C 1.874 178.568 176.600 0.156 0.000 1.050 122 K CA 1.271 57.726 56.287 0.280 0.000 0.938 122 K CB -0.202 32.351 32.500 0.088 0.000 0.718 122 K HN 0.383 nan 8.250 nan 0.000 0.442 123 A N -0.276 122.603 122.820 0.098 0.000 2.095 123 A HA 0.153 4.374 4.320 -0.165 0.000 0.212 123 A C 1.940 179.559 177.584 0.057 0.000 1.162 123 A CA 0.877 52.953 52.037 0.064 0.000 0.753 123 A CB 0.110 19.130 19.000 0.035 0.000 0.840 123 A HN 0.450 nan 8.150 nan 0.000 0.468 124 G N -0.501 108.335 108.800 0.060 0.000 2.796 124 G HA2 0.176 4.037 3.960 -0.165 0.000 0.210 124 G HA3 0.176 4.037 3.960 -0.165 0.000 0.210 124 G C 0.824 175.749 174.900 0.042 0.000 1.146 124 G CA 0.622 45.744 45.100 0.037 0.000 0.779 124 G HN 0.770 nan 8.290 nan 0.000 0.535 125 C N -0.310 119.038 119.300 0.081 0.000 2.676 125 C HA 0.376 4.737 4.460 -0.165 0.000 0.416 125 C C -0.376 174.643 174.990 0.048 0.000 1.299 125 C CA -1.504 57.558 59.018 0.073 0.000 2.048 125 C CB 1.949 29.773 27.740 0.139 0.000 2.713 125 C HN 0.151 nan 8.230 nan 0.000 0.624 126 P HA -0.167 nan 4.420 nan 0.000 0.217 126 P C 1.788 179.071 177.300 -0.030 0.000 1.158 126 P CA 1.782 64.879 63.100 -0.005 0.000 0.887 126 P CB -0.091 31.604 31.700 -0.008 0.000 0.792 127 V N -0.778 119.116 119.914 -0.033 0.000 2.358 127 V HA -0.204 3.817 4.120 -0.165 0.000 0.246 127 V C 2.408 178.342 176.094 -0.266 0.000 1.047 127 V CA 2.251 64.466 62.300 -0.142 0.000 1.035 127 V CB -1.381 30.355 31.823 -0.146 0.000 0.658 127 V HN 0.158 nan 8.190 nan 0.000 0.452 128 S N -0.844 114.761 115.700 -0.158 0.000 2.368 128 S HA -0.223 4.148 4.470 -0.165 0.000 0.225 128 S C 2.045 176.606 174.600 -0.065 0.000 1.030 128 S CA 1.200 59.342 58.200 -0.098 0.000 0.999 128 S CB -0.312 62.970 63.200 0.138 0.000 0.844 128 S HN 0.539 nan 8.310 nan 0.000 0.459 129 Q N 0.283 120.063 119.800 -0.033 0.000 2.170 129 Q HA -0.015 4.226 4.340 -0.165 0.000 0.203 129 Q C 2.211 178.185 176.000 -0.042 0.000 0.976 129 Q CA 0.876 56.664 55.803 -0.026 0.000 0.858 129 Q CB -0.620 28.109 28.738 -0.014 0.000 0.907 129 Q HN 0.434 nan 8.270 nan 0.000 0.433 130 V N 0.268 120.143 119.914 -0.065 0.000 3.129 130 V HA 0.023 4.044 4.120 -0.165 0.000 0.259 130 V C 0.813 176.867 176.094 -0.066 0.000 1.116 130 V CA 0.286 62.549 62.300 -0.061 0.000 1.127 130 V CB 0.098 31.883 31.823 -0.063 0.000 0.742 130 V HN 0.091 nan 8.190 nan 0.000 0.474 131 L N 0.408 121.576 121.223 -0.091 0.000 2.312 131 L HA 0.358 4.600 4.340 -0.165 0.000 0.281 131 L C 1.099 177.944 176.870 -0.043 0.000 1.070 131 L CA -0.086 54.706 54.840 -0.079 0.000 0.805 131 L CB 1.046 43.029 42.059 -0.127 0.000 1.174 131 L HN -0.005 nan 8.230 nan 0.000 0.434 132 K N 1.831 122.216 120.400 -0.026 0.000 2.379 132 K HA 0.221 4.442 4.320 -0.165 0.000 0.194 132 K C 0.612 177.209 176.600 -0.004 0.000 1.031 132 K CA -0.107 56.173 56.287 -0.012 0.000 1.037 132 K CB 0.505 33.001 32.500 -0.007 0.000 0.824 132 K HN 0.709 nan 8.250 nan 0.000 0.516 133 A N 2.355 125.173 122.820 -0.004 0.000 2.425 133 A HA -0.007 4.214 4.320 -0.165 0.000 0.242 133 A C -0.033 177.559 177.584 0.013 0.000 1.077 133 A CA -0.268 51.773 52.037 0.008 0.000 0.781 133 A CB 0.133 19.141 19.000 0.014 0.000 1.020 133 A HN 0.314 nan 8.150 nan 0.000 0.494 134 E N 0.881 121.089 120.200 0.014 0.000 2.415 134 E HA 0.281 4.533 4.350 -0.165 0.000 0.263 134 E C -1.054 175.557 176.600 0.020 0.000 0.995 134 E CA 0.126 56.534 56.400 0.013 0.000 0.915 134 E CB 0.218 29.923 29.700 0.009 0.000 0.951 134 E HN 0.462 nan 8.360 nan 0.000 0.449 135 I N 4.437 125.019 120.570 0.021 0.000 2.389 135 I HA 0.205 4.277 4.170 -0.165 0.000 0.288 135 I C 0.096 176.204 176.117 -0.015 0.000 0.999 135 I CA -0.609 60.705 61.300 0.022 0.000 1.129 135 I CB 1.874 39.916 38.000 0.069 0.000 1.288 135 I HN 0.561 nan 8.210 nan 0.000 0.444 136 T N 3.960 118.488 114.554 -0.043 0.000 2.950 136 T HA 0.802 5.053 4.350 -0.165 0.000 0.288 136 T C -0.863 173.781 174.700 -0.094 0.000 1.035 136 T CA -0.815 61.255 62.100 -0.049 0.000 1.028 136 T CB 2.278 71.126 68.868 -0.034 0.000 1.109 136 T HN 0.339 nan 8.240 nan 0.000 0.514 137 L N 1.035 122.222 121.223 -0.060 0.000 2.438 137 L HA 0.654 4.896 4.340 -0.165 0.000 0.270 137 L C -1.889 175.003 176.870 0.037 0.000 0.972 137 L CA -0.312 54.493 54.840 -0.058 0.000 0.831 137 L CB 2.074 44.103 42.059 -0.050 0.000 1.273 137 L HN 0.783 nan 8.230 nan 0.000 0.405 138 D N 4.493 124.920 120.400 0.043 0.000 2.757 138 D HA 0.477 5.018 4.640 -0.165 0.000 0.249 138 D C -1.513 174.867 176.300 0.133 0.000 1.168 138 D CA 0.206 54.230 54.000 0.039 0.000 0.870 138 D CB 2.034 42.825 40.800 -0.016 0.000 1.411 138 D HN 0.481 nan 8.370 nan 0.000 0.525 139 Y N -1.049 119.276 120.300 0.040 0.000 2.638 139 Y HA 0.610 5.062 4.550 -0.163 0.000 0.339 139 Y C -1.282 174.661 175.900 0.072 0.000 1.084 139 Y CA -1.006 57.143 58.100 0.083 0.000 1.068 139 Y CB 1.452 40.015 38.460 0.173 0.000 1.294 139 Y HN 0.053 nan 8.280 nan 0.000 0.480 140 Q N 2.206 122.144 119.800 0.231 0.000 2.292 140 Q HA 0.492 4.733 4.340 -0.165 0.000 0.270 140 Q C -1.954 174.150 176.000 0.174 0.000 1.024 140 Q CA -0.978 54.876 55.803 0.085 0.000 0.768 140 Q CB 3.172 31.926 28.738 0.027 0.000 1.250 140 Q HN 0.756 nan 8.270 nan 0.000 0.447 141 L N 2.224 123.514 121.223 0.112 0.000 2.295 141 L HA 0.436 4.677 4.340 -0.165 0.000 0.285 141 L C -1.138 175.656 176.870 -0.128 0.000 1.035 141 L CA 0.003 54.783 54.840 -0.099 0.000 0.806 141 L CB 0.926 42.825 42.059 -0.267 0.000 1.214 141 L HN 0.402 nan 8.230 nan 0.000 0.426 142 K N 4.175 124.482 120.400 -0.156 0.000 2.367 142 K HA 0.564 4.786 4.320 -0.165 0.000 0.263 142 K C -0.773 175.741 176.600 -0.144 0.000 1.000 142 K CA -0.359 55.862 56.287 -0.110 0.000 0.891 142 K CB 1.228 33.687 32.500 -0.069 0.000 1.117 142 K HN 0.849 nan 8.250 nan 0.000 0.443 143 S N 0.000 115.626 115.700 -0.123 0.000 2.498 143 S HA 0.000 4.371 4.470 -0.165 0.000 0.327 143 S CA 0.000 58.131 58.200 -0.115 0.000 1.107 143 S CB 0.000 63.106 63.200 -0.157 0.000 0.593 143 S HN 0.000 nan 8.310 nan 0.000 0.517