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 3h08_1_B DATA FIRST_RESID 2 DATA SEQUENCE EKTITIYTDG AASGNPGKGG WGALLMYGSS RKEISGYDPA TTNNRMELMA DATA SEQUENCE AIKGLEALKE PARVQLYSDS AYLVNAMNEG WLKRWVKNGW KTXAKKPVEN DATA SEQUENCE IDLWQEILKL TTLHRVTFHK VKGXSDNPYN SRADELARLA IKEN 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.587 176.600 -0.022 0.000 1.382 2 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 2 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 3 K N 1.733 122.084 120.400 -0.082 0.000 2.144 3 K HA 0.377 4.850 4.320 0.255 0.000 0.270 3 K C -0.697 175.883 176.600 -0.034 0.000 1.005 3 K CA -0.361 55.842 56.287 -0.140 0.000 0.932 3 K CB 1.475 33.698 32.500 -0.463 0.000 1.021 3 K HN 0.331 nan 8.250 nan 0.000 0.462 4 T N 3.693 118.298 114.554 0.084 0.000 2.749 4 T HA 0.348 4.852 4.350 0.255 0.000 0.287 4 T C -0.116 174.665 174.700 0.134 0.000 0.970 4 T CA -0.591 61.557 62.100 0.081 0.000 0.980 4 T CB 0.291 69.209 68.868 0.084 0.000 0.924 4 T HN 0.235 nan 8.240 nan 0.000 0.456 5 I N 3.088 123.679 120.570 0.036 0.000 2.493 5 I HA 0.405 4.728 4.170 0.255 0.000 0.298 5 I C 0.606 176.719 176.117 -0.008 0.000 0.998 5 I CA -0.747 60.572 61.300 0.031 0.000 1.137 5 I CB 1.742 39.706 38.000 -0.059 0.000 1.310 5 I HN 0.496 nan 8.210 nan 0.000 0.445 6 T N 6.497 121.054 114.554 0.004 0.000 2.797 6 T HA 0.706 5.210 4.350 0.255 0.000 0.279 6 T C -0.004 174.643 174.700 -0.087 0.000 0.991 6 T CA -0.340 61.727 62.100 -0.055 0.000 0.979 6 T CB 1.463 70.316 68.868 -0.025 0.000 0.943 6 T HN 0.272 nan 8.240 nan 0.000 0.444 7 I N 3.074 123.524 120.570 -0.201 0.000 2.466 7 I HA 0.403 4.726 4.170 0.255 0.000 0.289 7 I C -1.266 174.706 176.117 -0.241 0.000 1.026 7 I CA -1.062 60.168 61.300 -0.117 0.000 1.078 7 I CB 1.737 39.685 38.000 -0.087 0.000 1.249 7 I HN 0.610 nan 8.210 nan 0.000 0.429 8 Y N 3.510 123.884 120.300 0.123 0.000 2.335 8 Y HA 0.503 5.204 4.550 0.251 0.000 0.338 8 Y C 0.618 176.611 175.900 0.156 0.000 0.977 8 Y CA -0.751 57.453 58.100 0.172 0.000 1.114 8 Y CB 2.052 40.612 38.460 0.166 0.000 1.182 8 Y HN 0.508 nan 8.280 nan 0.000 0.463 9 T N -0.754 113.961 114.554 0.268 0.000 2.908 9 T HA 0.713 5.216 4.350 0.255 0.000 0.290 9 T C -1.328 173.508 174.700 0.226 0.000 1.034 9 T CA -0.711 61.525 62.100 0.227 0.000 1.010 9 T CB 2.467 71.439 68.868 0.174 0.000 1.068 9 T HN 0.531 nan 8.240 nan 0.000 0.481 10 D N -0.636 119.895 120.400 0.219 0.000 2.736 10 D HA 0.637 5.430 4.640 0.255 0.000 0.223 10 D C -0.718 175.704 176.300 0.204 0.000 1.231 10 D CA -0.191 53.924 54.000 0.192 0.000 0.818 10 D CB 1.956 42.853 40.800 0.162 0.000 1.587 10 D HN 1.030 nan 8.370 nan 0.000 0.463 11 G N 0.208 109.112 108.800 0.173 0.000 2.620 11 G HA2 0.786 4.899 3.960 0.255 0.000 0.301 11 G HA3 0.786 4.899 3.960 0.255 0.000 0.301 11 G C -1.540 173.432 174.900 0.121 0.000 1.347 11 G CA -0.485 44.718 45.100 0.173 0.000 0.971 11 G HN 0.591 nan 8.290 nan 0.000 0.488 12 A N -0.242 122.641 122.820 0.104 0.000 2.449 12 A HA 1.024 5.497 4.320 0.255 0.000 0.302 12 A C -0.352 177.267 177.584 0.058 0.000 1.048 12 A CA -0.083 51.997 52.037 0.072 0.000 0.708 12 A CB 1.826 20.864 19.000 0.064 0.000 1.274 12 A HN 2.302 nan 8.150 nan 0.000 0.410 13 A N 0.331 123.175 122.820 0.041 0.000 2.572 13 A HA 0.692 5.166 4.320 0.255 0.000 0.295 13 A C 0.346 177.944 177.584 0.024 0.000 1.072 13 A CA 0.132 52.185 52.037 0.028 0.000 0.691 13 A CB 0.883 19.890 19.000 0.011 0.000 1.291 13 A HN 1.214 nan 8.150 nan 0.000 0.404 14 S N -0.032 115.682 115.700 0.024 0.000 2.548 14 S HA 0.454 5.077 4.470 0.255 0.000 0.215 14 S C 0.862 175.471 174.600 0.016 0.000 0.976 14 S CA 0.571 58.785 58.200 0.024 0.000 0.908 14 S CB 0.147 63.366 63.200 0.032 0.000 0.781 14 S HN 1.613 nan 8.310 nan 0.000 0.519 15 G N 1.196 110.001 108.800 0.009 0.000 2.570 15 G HA2 0.480 4.594 3.960 0.255 0.000 0.310 15 G HA3 0.480 4.594 3.960 0.255 0.000 0.310 15 G C -1.799 173.098 174.900 -0.006 0.000 1.266 15 G CA -0.696 44.406 45.100 0.003 0.000 0.825 15 G HN 0.032 nan 8.290 nan 0.000 0.483 16 N N 1.309 120.004 118.700 -0.009 0.000 2.752 16 N HA 0.454 5.347 4.740 0.255 0.000 0.260 16 N C -2.249 173.251 175.510 -0.017 0.000 1.562 16 N CA -0.945 52.095 53.050 -0.017 0.000 0.788 16 N CB 0.915 39.392 38.487 -0.017 0.000 1.192 16 N HN 0.543 nan 8.380 nan 0.000 0.503 17 P HA 0.811 nan 4.420 nan 0.000 0.283 17 P C -0.109 177.183 177.300 -0.013 0.000 1.278 17 P CA -0.485 62.602 63.100 -0.021 0.000 0.834 17 P CB 1.831 33.515 31.700 -0.026 0.000 1.150 18 G N -0.380 108.411 108.800 -0.015 0.000 2.619 18 G HA2 0.372 4.486 3.960 0.255 0.000 0.305 18 G HA3 0.372 4.486 3.960 0.255 0.000 0.305 18 G C -1.432 173.459 174.900 -0.015 0.000 1.330 18 G CA -0.926 44.172 45.100 -0.005 0.000 0.789 18 G HN 0.459 nan 8.290 nan 0.000 0.487 19 K N -0.293 120.116 120.400 0.014 0.000 2.448 19 K HA 0.482 4.955 4.320 0.255 0.000 0.278 19 K C 0.302 176.909 176.600 0.011 0.000 1.009 19 K CA 0.592 56.892 56.287 0.021 0.000 0.995 19 K CB 0.997 33.600 32.500 0.172 0.000 0.917 19 K HN 0.700 nan 8.250 nan 0.000 0.481 20 G N 0.337 109.097 108.800 -0.067 0.000 2.694 20 G HA2 0.714 4.828 3.960 0.255 0.000 0.290 20 G HA3 0.714 4.828 3.960 0.255 0.000 0.290 20 G C -1.167 173.742 174.900 0.015 0.000 1.386 20 G CA -0.759 44.337 45.100 -0.006 0.000 0.872 20 G HN 0.670 nan 8.290 nan 0.000 0.475 21 G N -1.050 107.789 108.800 0.064 0.000 2.695 21 G HA2 0.742 4.855 3.960 0.255 0.000 0.290 21 G HA3 0.742 4.855 3.960 0.255 0.000 0.290 21 G C -1.245 173.718 174.900 0.105 0.000 1.410 21 G CA -0.714 44.402 45.100 0.026 0.000 0.844 21 G HN 1.074 nan 8.290 nan 0.000 0.478 22 W N -0.190 121.142 121.300 0.053 0.000 3.033 22 W HA 0.795 5.420 4.660 -0.059 0.000 0.336 22 W C -0.574 175.980 176.519 0.059 0.000 1.173 22 W CA -1.484 55.891 57.345 0.050 0.000 1.185 22 W CB 1.603 31.084 29.460 0.034 0.000 1.425 22 W HN 1.095 nan 8.180 nan 0.000 0.536 23 G N 0.236 109.228 108.800 0.320 0.000 2.706 23 G HA2 0.777 4.890 3.960 0.255 0.000 0.297 23 G HA3 0.777 4.890 3.960 0.255 0.000 0.297 23 G C -2.136 172.958 174.900 0.324 0.000 1.403 23 G CA -0.618 44.614 45.100 0.220 0.000 0.954 23 G HN 0.944 nan 8.290 nan 0.000 0.500 24 A N 0.468 123.463 122.820 0.292 0.000 2.486 24 A HA 0.745 5.218 4.320 0.255 0.000 0.300 24 A C -1.749 175.952 177.584 0.195 0.000 1.048 24 A CA -0.604 51.581 52.037 0.246 0.000 0.696 24 A CB 2.048 21.191 19.000 0.237 0.000 1.278 24 A HN 1.528 nan 8.150 nan 0.000 0.405 25 L N 2.577 123.923 121.223 0.206 0.000 2.319 25 L HA 0.762 5.256 4.340 0.255 0.000 0.281 25 L C -1.642 175.343 176.870 0.192 0.000 1.005 25 L CA -0.428 54.522 54.840 0.184 0.000 0.828 25 L CB 1.020 43.193 42.059 0.190 0.000 1.227 25 L HN 0.545 nan 8.230 nan 0.000 0.415 26 L N 6.138 127.435 121.223 0.124 0.000 2.295 26 L HA 0.627 5.121 4.340 0.255 0.000 0.285 26 L C -0.225 176.695 176.870 0.083 0.000 1.035 26 L CA 0.088 54.981 54.840 0.088 0.000 0.806 26 L CB 1.625 43.714 42.059 0.050 0.000 1.214 26 L HN 0.602 nan 8.230 nan 0.000 0.426 27 M N 3.751 123.398 119.600 0.080 0.000 2.326 27 M HA 0.394 5.027 4.480 0.255 0.000 0.306 27 M C -1.685 174.688 176.300 0.122 0.000 1.054 27 M CA -0.615 54.721 55.300 0.059 0.000 0.922 27 M CB 2.355 34.939 32.600 -0.028 0.000 1.632 27 M HN 0.463 nan 8.290 nan 0.000 0.436 28 Y N 2.356 122.640 120.300 -0.027 0.000 2.317 28 Y HA 0.564 5.267 4.550 0.255 0.000 0.325 28 Y C 0.226 176.114 175.900 -0.020 0.000 1.066 28 Y CA 0.390 58.476 58.100 -0.024 0.000 1.203 28 Y CB 0.995 39.445 38.460 -0.017 0.000 1.127 28 Y HN 0.964 nan 8.280 nan 0.000 0.451 29 G N 3.084 111.608 108.800 -0.461 0.000 2.574 29 G HA2 -0.355 3.759 3.960 0.255 0.000 0.286 29 G HA3 -0.355 3.759 3.960 0.255 0.000 0.286 29 G C 0.881 175.673 174.900 -0.180 0.000 1.212 29 G CA 0.531 45.399 45.100 -0.386 0.000 0.979 29 G HN 1.451 nan 8.290 nan 0.000 0.557 30 S N -0.563 115.056 115.700 -0.134 0.000 2.593 30 S HA 0.509 5.132 4.470 0.255 0.000 0.217 30 S C 0.982 175.565 174.600 -0.027 0.000 0.966 30 S CA 1.198 59.360 58.200 -0.063 0.000 0.914 30 S CB 0.279 63.451 63.200 -0.048 0.000 0.776 30 S HN 1.600 nan 8.310 nan 0.000 0.523 31 S N 1.689 117.380 115.700 -0.016 0.000 2.585 31 S HA 0.617 5.240 4.470 0.255 0.000 0.277 31 S C -0.361 174.270 174.600 0.052 0.000 1.241 31 S CA -0.875 57.349 58.200 0.040 0.000 1.041 31 S CB 1.005 64.268 63.200 0.105 0.000 0.987 31 S HN 0.665 nan 8.310 nan 0.000 0.512 32 R N 2.342 122.873 120.500 0.052 0.000 2.698 32 R HA 0.569 5.062 4.340 0.255 0.000 0.275 32 R C -1.923 174.411 176.300 0.055 0.000 1.001 32 R CA -0.827 55.304 56.100 0.052 0.000 0.896 32 R CB 1.373 31.697 30.300 0.039 0.000 1.218 32 R HN 0.626 nan 8.270 nan 0.000 0.462 33 K N 1.884 122.320 120.400 0.061 0.000 2.482 33 K HA 0.318 4.791 4.320 0.255 0.000 0.251 33 K C -1.563 175.080 176.600 0.071 0.000 0.936 33 K CA -0.484 55.839 56.287 0.060 0.000 0.791 33 K CB 2.095 34.629 32.500 0.056 0.000 1.213 33 K HN 0.611 nan 8.250 nan 0.000 0.428 34 E N 4.633 124.873 120.200 0.067 0.000 2.187 34 E HA 0.459 4.962 4.350 0.255 0.000 0.268 34 E C -0.620 176.027 176.600 0.079 0.000 0.896 34 E CA -0.889 55.555 56.400 0.074 0.000 0.766 34 E CB 1.675 31.406 29.700 0.051 0.000 1.142 34 E HN 0.601 nan 8.360 nan 0.000 0.408 35 I N -0.977 119.662 120.570 0.115 0.000 2.934 35 I HA 0.777 5.101 4.170 0.255 0.000 0.306 35 I C -0.586 175.563 176.117 0.053 0.000 1.110 35 I CA -0.717 60.666 61.300 0.138 0.000 1.019 35 I CB 2.318 40.482 38.000 0.273 0.000 1.227 35 I HN 0.552 nan 8.210 nan 0.000 0.434 36 S N 1.879 117.444 115.700 -0.225 0.000 2.587 36 S HA 0.959 5.582 4.470 0.255 0.000 0.269 36 S C -0.695 173.114 174.600 -1.319 0.000 1.154 36 S CA -0.199 57.522 58.200 -0.798 0.000 0.824 36 S CB 1.348 64.312 63.200 -0.394 0.000 1.118 36 S HN 1.556 nan 8.310 nan 0.000 0.462 37 G N -0.312 107.328 108.800 -1.933 0.000 2.600 37 G HA2 0.594 4.707 3.960 0.255 0.000 0.293 37 G HA3 0.594 4.707 3.960 0.255 0.000 0.293 37 G C -2.445 172.056 174.900 -0.667 0.000 1.408 37 G CA -0.636 43.817 45.100 -1.078 0.000 0.782 37 G HN 1.193 nan 8.290 nan 0.000 0.482 38 Y N 0.548 120.699 120.300 -0.248 0.000 2.536 38 Y HA 0.727 5.464 4.550 0.312 0.000 0.347 38 Y C -1.536 174.401 175.900 0.062 0.000 1.000 38 Y CA -1.198 56.848 58.100 -0.091 0.000 1.051 38 Y CB 2.723 41.137 38.460 -0.077 0.000 1.259 38 Y HN 0.521 nan 8.280 nan 0.000 0.468 39 D N 6.286 126.215 120.400 -0.785 0.000 2.855 39 D HA 0.298 5.091 4.640 0.255 0.000 0.241 39 D C -2.406 173.361 176.300 -0.888 0.000 1.277 39 D CA -2.147 51.502 54.000 -0.584 0.000 0.918 39 D CB 3.026 43.722 40.800 -0.173 0.000 1.462 39 D HN 0.368 nan 8.370 nan 0.000 0.559 40 P HA 0.105 nan 4.420 nan 0.000 0.226 40 P C -0.174 177.037 177.300 -0.150 0.000 1.153 40 P CA 0.332 63.232 63.100 -0.333 0.000 0.777 40 P CB 0.531 32.202 31.700 -0.049 0.000 0.794 41 A N -1.380 121.355 122.820 -0.142 0.000 2.604 41 A HA 0.593 5.066 4.320 0.255 0.000 0.285 41 A C -0.539 177.000 177.584 -0.074 0.000 1.095 41 A CA -0.226 51.766 52.037 -0.076 0.000 0.842 41 A CB 0.858 19.831 19.000 -0.045 0.000 1.385 41 A HN 0.038 nan 8.150 nan 0.000 0.404 42 T N 0.288 114.803 114.554 -0.065 0.000 2.665 42 T HA 0.828 5.331 4.350 0.255 0.000 0.303 42 T C -0.467 174.209 174.700 -0.040 0.000 1.334 42 T CA 0.453 62.520 62.100 -0.055 0.000 1.011 42 T CB 1.532 70.365 68.868 -0.059 0.000 1.573 42 T HN 1.616 nan 8.240 nan 0.000 0.492 43 T N -0.381 114.149 114.554 -0.040 0.000 2.930 43 T HA 0.477 4.980 4.350 0.255 0.000 0.290 43 T C 0.920 175.602 174.700 -0.030 0.000 1.052 43 T CA -0.633 61.443 62.100 -0.041 0.000 1.017 43 T CB 1.367 70.196 68.868 -0.066 0.000 1.137 43 T HN 0.566 nan 8.240 nan 0.000 0.511 44 N N 0.969 119.653 118.700 -0.026 0.000 2.061 44 N HA -0.161 4.732 4.740 0.255 0.000 0.193 44 N C 1.714 177.213 175.510 -0.018 0.000 1.030 44 N CA 1.525 54.572 53.050 -0.006 0.000 0.856 44 N CB -0.300 38.186 38.487 -0.001 0.000 1.023 44 N HN 0.540 nan 8.380 nan 0.000 0.424 45 N N 0.592 119.230 118.700 -0.104 0.000 2.104 45 N HA -0.112 4.781 4.740 0.255 0.000 0.190 45 N C 1.499 176.987 175.510 -0.036 0.000 1.024 45 N CA 0.977 53.918 53.050 -0.182 0.000 0.853 45 N CB -0.147 37.956 38.487 -0.639 0.000 1.008 45 N HN 0.288 nan 8.380 nan 0.000 0.424 46 R N -0.287 120.179 120.500 -0.057 0.000 2.092 46 R HA 0.085 4.579 4.340 0.255 0.000 0.231 46 R C 1.894 178.177 176.300 -0.028 0.000 1.119 46 R CA 0.811 56.882 56.100 -0.050 0.000 0.970 46 R CB -0.052 30.210 30.300 -0.063 0.000 0.864 46 R HN 0.212 nan 8.270 nan 0.000 0.440 47 M N 0.255 119.867 119.600 0.020 0.000 2.254 47 M HA -0.086 4.548 4.480 0.255 0.000 0.265 47 M C 1.684 178.043 176.300 0.099 0.000 1.066 47 M CA 1.526 56.880 55.300 0.089 0.000 1.123 47 M CB -0.538 32.140 32.600 0.131 0.000 1.388 47 M HN 0.122 nan 8.290 nan 0.000 0.425 48 E N 0.445 120.701 120.200 0.092 0.000 2.077 48 E HA -0.138 4.365 4.350 0.255 0.000 0.193 48 E C 2.171 178.814 176.600 0.072 0.000 0.989 48 E CA 1.007 57.479 56.400 0.120 0.000 0.800 48 E CB -0.097 29.703 29.700 0.167 0.000 0.746 48 E HN 0.431 nan 8.360 nan 0.000 0.452 49 L N -0.071 121.153 121.223 0.002 0.000 2.044 49 L HA -0.139 4.354 4.340 0.255 0.000 0.205 49 L C 2.568 179.340 176.870 -0.164 0.000 1.075 49 L CA 0.737 55.494 54.840 -0.138 0.000 0.747 49 L CB -0.307 41.557 42.059 -0.325 0.000 0.903 49 L HN 0.248 nan 8.230 nan 0.000 0.435 50 M N 0.445 119.932 119.600 -0.189 0.000 2.149 50 M HA -0.179 4.454 4.480 0.255 0.000 0.261 50 M C 2.280 178.317 176.300 -0.438 0.000 1.064 50 M CA 2.050 57.138 55.300 -0.354 0.000 1.102 50 M CB -0.453 31.898 32.600 -0.415 0.000 1.369 50 M HN 0.202 nan 8.290 nan 0.000 0.408 51 A N -0.431 122.294 122.820 -0.158 0.000 1.908 51 A HA -0.017 4.456 4.320 0.255 0.000 0.218 51 A C 2.354 179.919 177.584 -0.031 0.000 1.181 51 A CA 2.145 54.191 52.037 0.014 0.000 0.627 51 A CB -1.394 17.738 19.000 0.220 0.000 0.818 51 A HN 0.642 nan 8.150 nan 0.000 0.445 52 A N -0.227 122.585 122.820 -0.013 0.000 1.898 52 A HA -0.016 4.457 4.320 0.255 0.000 0.216 52 A C 2.119 179.682 177.584 -0.034 0.000 1.181 52 A CA 1.383 53.436 52.037 0.027 0.000 0.620 52 A CB -0.568 18.509 19.000 0.128 0.000 0.819 52 A HN 0.482 nan 8.150 nan 0.000 0.442 53 I N -0.338 120.166 120.570 -0.110 0.000 2.163 53 I HA -0.271 4.052 4.170 0.255 0.000 0.243 53 I C 2.367 178.383 176.117 -0.168 0.000 1.085 53 I CA 1.398 62.621 61.300 -0.127 0.000 1.347 53 I CB -0.187 37.702 38.000 -0.186 0.000 1.044 53 I HN 0.171 nan 8.210 nan 0.000 0.408 54 K N 0.773 120.981 120.400 -0.320 0.000 2.097 54 K HA -0.053 4.420 4.320 0.255 0.000 0.205 54 K C 2.111 178.643 176.600 -0.114 0.000 1.050 54 K CA 1.393 57.481 56.287 -0.333 0.000 0.938 54 K CB -0.788 31.189 32.500 -0.872 0.000 0.718 54 K HN 0.438 nan 8.250 nan 0.000 0.442 55 G N 1.613 110.374 108.800 -0.065 0.000 2.421 55 G HA2 -0.209 3.905 3.960 0.255 0.000 0.216 55 G HA3 -0.209 3.905 3.960 0.255 0.000 0.216 55 G C 1.680 176.546 174.900 -0.056 0.000 1.171 55 G CA 0.459 45.557 45.100 -0.004 0.000 0.775 55 G HN 0.148 nan 8.290 nan 0.000 0.543 56 L N 0.079 121.258 121.223 -0.073 0.000 2.093 56 L HA -0.023 4.470 4.340 0.255 0.000 0.208 56 L C 2.811 179.652 176.870 -0.048 0.000 1.085 56 L CA 1.042 55.818 54.840 -0.107 0.000 0.755 56 L CB -0.378 41.671 42.059 -0.018 0.000 0.904 56 L HN 0.275 nan 8.230 nan 0.000 0.435 57 E N 0.175 120.366 120.200 -0.014 0.000 2.204 57 E HA -0.181 4.323 4.350 0.255 0.000 0.195 57 E C 2.149 178.759 176.600 0.018 0.000 0.990 57 E CA 0.908 57.317 56.400 0.015 0.000 0.821 57 E CB -0.083 29.609 29.700 -0.014 0.000 0.750 57 E HN 0.495 nan 8.360 nan 0.000 0.477 58 A N 0.846 123.666 122.820 -0.000 0.000 2.168 58 A HA -0.005 4.468 4.320 0.255 0.000 0.215 58 A C 1.017 178.597 177.584 -0.007 0.000 1.152 58 A CA 0.197 52.242 52.037 0.013 0.000 0.716 58 A CB -0.249 18.770 19.000 0.031 0.000 0.794 58 A HN 0.080 nan 8.150 nan 0.000 0.465 59 L N 0.348 121.545 121.223 -0.043 0.000 2.410 59 L HA 0.101 4.595 4.340 0.255 0.000 0.273 59 L C 1.140 178.027 176.870 0.028 0.000 1.144 59 L CA -0.303 54.500 54.840 -0.061 0.000 0.863 59 L CB 0.783 42.696 42.059 -0.243 0.000 1.140 59 L HN 0.255 nan 8.230 nan 0.000 0.463 60 K N 2.295 122.701 120.400 0.011 0.000 2.228 60 K HA -0.034 4.439 4.320 0.255 0.000 0.202 60 K C 0.236 176.858 176.600 0.036 0.000 1.051 60 K CA 0.782 57.081 56.287 0.021 0.000 0.960 60 K CB 0.178 32.678 32.500 -0.000 0.000 0.743 60 K HN 0.708 nan 8.250 nan 0.000 0.458 61 E N 0.255 120.486 120.200 0.052 0.000 2.429 61 E HA 0.335 4.839 4.350 0.255 0.000 0.276 61 E C -3.030 173.654 176.600 0.140 0.000 0.953 61 E CA -2.708 53.726 56.400 0.056 0.000 0.787 61 E CB 1.455 31.159 29.700 0.007 0.000 1.307 61 E HN -0.306 nan 8.360 nan 0.000 0.458 62 P HA 0.164 nan 4.420 nan 0.000 0.265 62 P C -1.195 176.194 177.300 0.148 0.000 1.193 62 P CA 0.399 63.535 63.100 0.061 0.000 0.765 62 P CB 0.765 32.431 31.700 -0.056 0.000 0.823 63 A N 3.483 126.493 122.820 0.317 0.000 2.569 63 A HA 0.682 5.155 4.320 0.255 0.000 0.290 63 A C -0.771 176.867 177.584 0.090 0.000 1.136 63 A CA -0.841 51.264 52.037 0.113 0.000 0.710 63 A CB 1.536 20.532 19.000 -0.007 0.000 1.303 63 A HN 0.420 nan 8.150 nan 0.000 0.413 64 R N 0.064 120.576 120.500 0.020 0.000 2.312 64 R HA 0.597 5.091 4.340 0.255 0.000 0.311 64 R C -1.323 174.958 176.300 -0.032 0.000 1.004 64 R CA -0.411 55.692 56.100 0.005 0.000 0.902 64 R CB 1.546 31.851 30.300 0.008 0.000 1.073 64 R HN 0.397 nan 8.270 nan 0.000 0.457 65 V N 3.146 123.021 119.914 -0.065 0.000 2.656 65 V HA 0.250 4.524 4.120 0.255 0.000 0.307 65 V C -0.555 175.449 176.094 -0.150 0.000 1.051 65 V CA -0.956 61.268 62.300 -0.126 0.000 0.893 65 V CB 2.107 33.813 31.823 -0.195 0.000 0.999 65 V HN 0.716 nan 8.190 nan 0.000 0.426 66 Q N 3.629 123.342 119.800 -0.146 0.000 2.347 66 Q HA 0.633 5.127 4.340 0.255 0.000 0.262 66 Q C -1.006 174.805 176.000 -0.315 0.000 0.980 66 Q CA -0.311 55.375 55.803 -0.195 0.000 0.867 66 Q CB 2.619 31.246 28.738 -0.186 0.000 1.242 66 Q HN 0.646 nan 8.270 nan 0.000 0.453 67 L N 3.476 124.444 121.223 -0.424 0.000 2.305 67 L HA 0.468 4.962 4.340 0.255 0.000 0.284 67 L C -1.636 175.008 176.870 -0.378 0.000 1.013 67 L CA -0.723 53.871 54.840 -0.410 0.000 0.819 67 L CB 0.683 42.417 42.059 -0.542 0.000 1.227 67 L HN 0.603 nan 8.230 nan 0.000 0.417 68 Y N 3.693 123.885 120.300 -0.180 0.000 2.342 68 Y HA 0.514 5.215 4.550 0.252 0.000 0.338 68 Y C 0.252 176.206 175.900 0.091 0.000 0.965 68 Y CA -0.202 57.882 58.100 -0.028 0.000 1.159 68 Y CB 2.013 40.389 38.460 -0.141 0.000 1.157 68 Y HN 0.521 nan 8.280 nan 0.000 0.486 69 S N 1.338 117.193 115.700 0.259 0.000 2.549 69 S HA 0.239 4.863 4.470 0.255 0.000 0.280 69 S C -0.048 174.686 174.600 0.223 0.000 1.109 69 S CA -0.885 57.457 58.200 0.237 0.000 0.905 69 S CB 0.881 64.212 63.200 0.218 0.000 1.081 69 S HN 0.768 nan 8.310 nan 0.000 0.477 70 D N 1.924 122.445 120.400 0.203 0.000 2.328 70 D HA 0.077 4.871 4.640 0.255 0.000 0.226 70 D C 0.481 176.878 176.300 0.162 0.000 1.066 70 D CA 0.050 54.154 54.000 0.172 0.000 0.861 70 D CB -0.040 40.851 40.800 0.151 0.000 0.912 70 D HN 0.225 nan 8.370 nan 0.000 0.521 71 S N -0.320 115.488 115.700 0.179 0.000 2.405 71 S HA 0.504 5.127 4.470 0.255 0.000 0.291 71 S C 1.317 176.038 174.600 0.201 0.000 1.137 71 S CA -0.134 58.186 58.200 0.200 0.000 1.061 71 S CB 0.679 64.016 63.200 0.229 0.000 1.001 71 S HN 0.286 nan 8.310 nan 0.000 0.507 72 A N 5.639 128.579 122.820 0.200 0.000 1.933 72 A HA -0.054 4.420 4.320 0.255 0.000 0.218 72 A C 1.719 179.458 177.584 0.260 0.000 1.175 72 A CA 1.467 53.616 52.037 0.187 0.000 0.628 72 A CB -1.037 18.072 19.000 0.181 0.000 0.814 72 A HN 1.005 nan 8.150 nan 0.000 0.444 73 Y N 0.281 120.704 120.300 0.205 0.000 2.053 73 Y HA -0.239 4.460 4.550 0.247 0.000 0.277 73 Y C 2.060 178.174 175.900 0.357 0.000 1.159 73 Y CA 2.152 60.435 58.100 0.305 0.000 1.125 73 Y CB -0.580 38.043 38.460 0.272 0.000 0.969 73 Y HN 0.274 nan 8.280 nan 0.000 0.492 74 L N -0.555 120.809 121.223 0.235 0.000 2.005 74 L HA -0.112 4.382 4.340 0.255 0.000 0.207 74 L C 2.265 179.119 176.870 -0.026 0.000 1.072 74 L CA 1.912 56.824 54.840 0.120 0.000 0.744 74 L CB -1.138 40.995 42.059 0.123 0.000 0.895 74 L HN 0.132 nan 8.230 nan 0.000 0.433 75 V N 0.574 120.484 119.914 -0.005 0.000 2.427 75 V HA -0.232 4.041 4.120 0.255 0.000 0.248 75 V C 2.398 178.339 176.094 -0.255 0.000 1.051 75 V CA 1.793 64.034 62.300 -0.099 0.000 1.048 75 V CB -0.997 30.830 31.823 0.006 0.000 0.666 75 V HN 0.511 nan 8.190 nan 0.000 0.456 76 N N 0.737 119.284 118.700 -0.256 0.000 2.142 76 N HA -0.086 4.807 4.740 0.255 0.000 0.186 76 N C 1.919 176.857 175.510 -0.953 0.000 1.023 76 N CA 1.600 54.287 53.050 -0.604 0.000 0.852 76 N CB -0.584 37.585 38.487 -0.530 0.000 0.998 76 N HN 0.468 nan 8.380 nan 0.000 0.424 77 A N 1.123 123.621 122.820 -0.536 0.000 1.908 77 A HA -0.133 4.340 4.320 0.255 0.000 0.218 77 A C 2.111 179.283 177.584 -0.686 0.000 1.181 77 A CA 1.427 53.105 52.037 -0.597 0.000 0.627 77 A CB -0.294 18.388 19.000 -0.530 0.000 0.818 77 A HN 0.106 nan 8.150 nan 0.000 0.445 78 M N -0.396 118.857 119.600 -0.578 0.000 2.193 78 M HA 0.008 4.641 4.480 0.255 0.000 0.265 78 M C 1.190 177.210 176.300 -0.466 0.000 1.071 78 M CA 1.152 56.110 55.300 -0.571 0.000 1.140 78 M CB -1.537 30.518 32.600 -0.908 0.000 1.369 78 M HN 0.342 nan 8.290 nan 0.000 0.423 79 N N 0.258 118.677 118.700 -0.467 0.000 2.373 79 N HA -0.022 4.871 4.740 0.255 0.000 0.181 79 N C 0.912 176.158 175.510 -0.440 0.000 1.082 79 N CA 0.534 53.362 53.050 -0.370 0.000 0.885 79 N CB 0.177 38.492 38.487 -0.287 0.000 0.977 79 N HN 0.304 nan 8.380 nan 0.000 0.462 80 E N -0.376 119.404 120.200 -0.700 0.000 2.476 80 E HA 0.215 4.718 4.350 0.255 0.000 0.196 80 E C 0.761 176.980 176.600 -0.636 0.000 1.029 80 E CA -0.134 55.806 56.400 -0.766 0.000 0.896 80 E CB 0.164 29.062 29.700 -1.338 0.000 1.012 80 E HN 0.275 nan 8.360 nan 0.000 0.475 81 G N 1.153 109.633 108.800 -0.533 0.000 2.148 81 G HA2 -0.246 3.867 3.960 0.255 0.000 0.254 81 G HA3 -0.246 3.867 3.960 0.255 0.000 0.254 81 G C 0.697 175.375 174.900 -0.370 0.000 0.981 81 G CA 0.443 45.324 45.100 -0.365 0.000 0.670 81 G HN 0.210 nan 8.290 nan 0.000 0.528 82 W N -0.364 120.514 121.300 -0.703 0.000 2.409 82 W HA 0.222 5.032 4.660 0.250 0.000 0.299 82 W C 2.326 177.807 176.519 -1.729 0.000 1.203 82 W CA 0.971 57.617 57.345 -1.165 0.000 1.298 82 W CB -1.361 27.353 29.460 -1.243 0.000 1.127 82 W HN 0.375 nan 8.180 nan 0.000 0.528 83 L N 1.580 122.089 121.223 -1.190 0.000 2.012 83 L HA -0.170 4.323 4.340 0.255 0.000 0.210 83 L C 2.448 178.993 176.870 -0.541 0.000 1.073 83 L CA 2.262 56.565 54.840 -0.894 0.000 0.748 83 L CB -1.005 40.710 42.059 -0.573 0.000 0.891 83 L HN -0.079 nan 8.230 nan 0.000 0.431 84 K N -0.817 119.324 120.400 -0.432 0.000 2.097 84 K HA -0.195 4.279 4.320 0.255 0.000 0.206 84 K C 2.304 178.724 176.600 -0.300 0.000 1.049 84 K CA 1.369 57.478 56.287 -0.298 0.000 0.933 84 K CB -0.067 32.296 32.500 -0.228 0.000 0.717 84 K HN 0.300 nan 8.250 nan 0.000 0.442 85 R N -0.604 119.690 120.500 -0.342 0.000 2.075 85 R HA -0.116 4.377 4.340 0.255 0.000 0.232 85 R C 2.120 178.286 176.300 -0.223 0.000 1.126 85 R CA 1.607 57.548 56.100 -0.265 0.000 0.963 85 R CB -0.177 29.968 30.300 -0.258 0.000 0.858 85 R HN 0.324 nan 8.270 nan 0.000 0.435 86 W N 0.202 121.265 121.300 -0.396 0.000 2.355 86 W HA -0.112 4.699 4.660 0.252 0.000 0.309 86 W C 2.076 178.047 176.519 -0.913 0.000 1.206 86 W CA 0.367 57.383 57.345 -0.548 0.000 1.284 86 W CB -1.140 27.974 29.460 -0.577 0.000 1.145 86 W HN -0.106 nan 8.180 nan 0.000 0.502 87 V N 1.693 121.114 119.914 -0.822 0.000 2.231 87 V HA -0.370 3.903 4.120 0.255 0.000 0.250 87 V C 2.475 178.303 176.094 -0.443 0.000 1.058 87 V CA 3.056 64.852 62.300 -0.840 0.000 1.022 87 V CB -1.147 30.415 31.823 -0.436 0.000 0.640 87 V HN 0.265 nan 8.190 nan 0.000 0.445 88 K N 0.203 120.434 120.400 -0.281 0.000 2.211 88 K HA -0.161 4.313 4.320 0.255 0.000 0.203 88 K C 1.498 178.021 176.600 -0.128 0.000 1.050 88 K CA 1.893 58.082 56.287 -0.164 0.000 0.945 88 K CB -0.276 32.147 32.500 -0.128 0.000 0.732 88 K HN 0.376 nan 8.250 nan 0.000 0.451 89 N N 0.822 119.439 118.700 -0.139 0.000 2.327 89 N HA 0.085 4.979 4.740 0.255 0.000 0.231 89 N C -0.176 175.298 175.510 -0.060 0.000 1.130 89 N CA 0.594 53.599 53.050 -0.075 0.000 0.845 89 N CB 0.508 38.973 38.487 -0.038 0.000 1.073 89 N HN 0.510 nan 8.380 nan 0.000 0.496 90 G N 0.648 109.389 108.800 -0.097 0.000 2.273 90 G HA2 -0.283 3.830 3.960 0.255 0.000 0.280 90 G HA3 -0.283 3.830 3.960 0.255 0.000 0.280 90 G C 0.019 175.015 174.900 0.159 0.000 1.047 90 G CA 0.210 45.328 45.100 0.030 0.000 0.869 90 G HN 0.553 nan 8.290 nan 0.000 0.502 91 W N -2.226 119.091 121.300 0.028 0.000 5.121 91 W HA -0.200 4.616 4.660 0.259 0.000 0.372 91 W C 0.881 177.338 176.519 -0.104 0.000 1.394 91 W CA 1.178 58.503 57.345 -0.033 0.000 0.885 91 W CB -1.570 27.874 29.460 -0.027 0.000 2.520 91 W HN 0.558 nan 8.180 nan 0.000 1.455 92 K N -0.225 120.211 120.400 0.060 0.000 2.328 92 K HA 0.848 5.322 4.320 0.255 0.000 0.246 92 K C 0.242 176.834 176.600 -0.013 0.000 0.955 92 K CA -0.591 55.702 56.287 0.011 0.000 0.817 92 K CB 2.714 35.230 32.500 0.025 0.000 1.208 92 K HN -0.137 nan 8.250 nan 0.000 0.432 96 K N 0.465 120.858 120.400 -0.012 0.000 2.593 96 K HA 0.263 4.736 4.320 0.255 0.000 0.208 96 K C -0.010 176.584 176.600 -0.009 0.000 1.051 96 K CA -0.030 56.253 56.287 -0.007 0.000 1.111 96 K CB 0.634 33.132 32.500 -0.003 0.000 0.849 96 K HN 0.400 nan 8.250 nan 0.000 0.479 97 K N 2.289 122.678 120.400 -0.019 0.000 2.322 97 K HA 0.135 4.609 4.320 0.255 0.000 0.283 97 K C -2.517 174.063 176.600 -0.033 0.000 1.042 97 K CA -2.081 54.191 56.287 -0.025 0.000 0.958 97 K CB 0.536 33.016 32.500 -0.033 0.000 0.984 97 K HN -0.173 nan 8.250 nan 0.000 0.473 98 P HA -0.070 nan 4.420 nan 0.000 0.265 98 P C -0.738 176.519 177.300 -0.072 0.000 1.193 98 P CA -0.290 62.797 63.100 -0.022 0.000 0.765 98 P CB 0.592 32.286 31.700 -0.010 0.000 0.823 99 V N 3.884 123.726 119.914 -0.120 0.000 2.788 99 V HA -0.085 4.188 4.120 0.255 0.000 0.307 99 V C 1.064 177.096 176.094 -0.103 0.000 1.069 99 V CA 0.495 62.635 62.300 -0.267 0.000 1.173 99 V CB -0.328 31.224 31.823 -0.450 0.000 0.925 99 V HN 0.553 nan 8.190 nan 0.000 0.492 100 E N 4.340 124.511 120.200 -0.048 0.000 2.366 100 E HA 0.182 4.685 4.350 0.255 0.000 0.266 100 E C 0.277 176.967 176.600 0.151 0.000 1.051 100 E CA -0.265 56.163 56.400 0.047 0.000 0.884 100 E CB 0.162 29.905 29.700 0.072 0.000 1.006 100 E HN 0.719 nan 8.360 nan 0.000 0.417 101 N N 1.276 120.010 118.700 0.056 0.000 2.780 101 N HA -0.218 4.676 4.740 0.255 0.000 0.248 101 N C 0.524 176.026 175.510 -0.013 0.000 1.102 101 N CA 0.499 53.545 53.050 -0.007 0.000 0.697 101 N CB -1.632 36.835 38.487 -0.034 0.000 1.028 101 N HN 0.553 nan 8.380 nan 0.000 0.554 102 I N 0.754 121.286 120.570 -0.063 0.000 2.208 102 I HA -0.313 4.011 4.170 0.255 0.000 0.245 102 I C 2.295 178.214 176.117 -0.330 0.000 1.097 102 I CA 1.965 63.084 61.300 -0.301 0.000 1.363 102 I CB -0.211 37.477 38.000 -0.520 0.000 1.051 102 I HN 0.273 nan 8.210 nan 0.000 0.413 103 D N 1.687 121.948 120.400 -0.231 0.000 2.133 103 D HA -0.244 4.549 4.640 0.255 0.000 0.192 103 D C 2.074 178.279 176.300 -0.160 0.000 1.001 103 D CA 1.743 55.632 54.000 -0.184 0.000 0.844 103 D CB -0.788 39.929 40.800 -0.138 0.000 0.944 103 D HN 0.383 nan 8.370 nan 0.000 0.447 104 L N -1.440 119.665 121.223 -0.195 0.000 2.072 104 L HA -0.004 4.489 4.340 0.255 0.000 0.205 104 L C 2.808 179.562 176.870 -0.192 0.000 1.079 104 L CA 0.894 55.587 54.840 -0.245 0.000 0.752 104 L CB -0.673 41.168 42.059 -0.363 0.000 0.906 104 L HN 0.062 nan 8.230 nan 0.000 0.436 105 W N 0.652 121.944 121.300 -0.013 0.000 2.342 105 W HA -0.196 4.641 4.660 0.294 0.000 0.297 105 W C 2.711 179.301 176.519 0.118 0.000 1.213 105 W CA 0.551 57.964 57.345 0.113 0.000 1.251 105 W CB -0.254 29.397 29.460 0.318 0.000 1.136 105 W HN 0.193 nan 8.180 nan 0.000 0.526 106 Q N 0.042 119.932 119.800 0.150 0.000 2.167 106 Q HA -0.183 4.310 4.340 0.255 0.000 0.202 106 Q C 2.045 178.115 176.000 0.118 0.000 0.970 106 Q CA 1.091 56.971 55.803 0.128 0.000 0.855 106 Q CB -0.199 28.512 28.738 -0.045 0.000 0.911 106 Q HN 0.234 nan 8.270 nan 0.000 0.438 107 E N 0.706 120.938 120.200 0.054 0.000 2.072 107 E HA -0.122 4.382 4.350 0.255 0.000 0.191 107 E C 1.974 178.623 176.600 0.081 0.000 0.985 107 E CA 0.812 57.233 56.400 0.035 0.000 0.801 107 E CB -0.112 29.570 29.700 -0.030 0.000 0.750 107 E HN 0.418 nan 8.360 nan 0.000 0.452 108 I N 0.847 121.490 120.570 0.122 0.000 2.226 108 I HA -0.268 4.055 4.170 0.255 0.000 0.245 108 I C 2.435 178.676 176.117 0.208 0.000 1.100 108 I CA 0.769 62.176 61.300 0.179 0.000 1.374 108 I CB -0.240 37.904 38.000 0.241 0.000 1.057 108 I HN 0.053 nan 8.210 nan 0.000 0.413 109 L N 0.458 121.824 121.223 0.238 0.000 2.042 109 L HA -0.251 4.242 4.340 0.255 0.000 0.210 109 L C 2.589 179.540 176.870 0.136 0.000 1.076 109 L CA 1.634 56.594 54.840 0.199 0.000 0.749 109 L CB -0.517 41.692 42.059 0.251 0.000 0.893 109 L HN 0.190 nan 8.230 nan 0.000 0.432 110 K N -0.034 120.436 120.400 0.117 0.000 2.026 110 K HA -0.153 4.320 4.320 0.255 0.000 0.208 110 K C 2.064 178.701 176.600 0.062 0.000 1.048 110 K CA 1.201 57.532 56.287 0.073 0.000 0.929 110 K CB -0.199 32.334 32.500 0.056 0.000 0.713 110 K HN 0.223 nan 8.250 nan 0.000 0.439 111 L N 0.739 122.018 121.223 0.094 0.000 2.156 111 L HA -0.115 4.378 4.340 0.255 0.000 0.208 111 L C 2.354 179.315 176.870 0.151 0.000 1.095 111 L CA 1.278 56.194 54.840 0.127 0.000 0.770 111 L CB -0.602 41.550 42.059 0.156 0.000 0.914 111 L HN 0.340 nan 8.230 nan 0.000 0.439 112 T N -5.951 108.695 114.554 0.152 0.000 3.148 112 T HA -0.007 4.496 4.350 0.255 0.000 0.253 112 T C 1.499 176.247 174.700 0.080 0.000 1.134 112 T CA 0.717 62.909 62.100 0.153 0.000 1.051 112 T CB -0.087 68.906 68.868 0.209 0.000 0.959 112 T HN 0.116 nan 8.240 nan 0.000 0.525 113 T N 1.730 116.309 114.554 0.041 0.000 3.010 113 T HA 0.318 4.821 4.350 0.255 0.000 0.252 113 T C 1.773 176.436 174.700 -0.063 0.000 1.047 113 T CA 0.243 62.343 62.100 -0.000 0.000 1.140 113 T CB -0.171 68.700 68.868 0.004 0.000 0.885 113 T HN 0.275 nan 8.240 nan 0.000 0.464 114 L N -0.003 121.142 121.223 -0.131 0.000 2.093 114 L HA 0.023 4.516 4.340 0.255 0.000 0.208 114 L C 0.960 177.535 176.870 -0.492 0.000 1.085 114 L CA 0.997 55.630 54.840 -0.345 0.000 0.755 114 L CB -0.233 41.527 42.059 -0.498 0.000 0.904 114 L HN 0.354 nan 8.230 nan 0.000 0.435 115 H N -0.595 118.475 119.070 -0.000 0.000 2.621 115 H HA 0.409 5.118 4.556 0.255 0.000 0.360 115 H C -0.412 174.908 175.328 -0.013 0.000 1.163 115 H CA -0.759 55.279 56.048 -0.016 0.000 1.194 115 H CB 1.233 30.977 29.762 -0.030 0.000 1.649 115 H HN -0.033 nan 8.280 nan 0.000 0.532 116 R N 1.528 122.087 120.500 0.099 0.000 2.230 116 R HA 0.382 4.875 4.340 0.255 0.000 0.337 116 R C -0.762 175.544 176.300 0.011 0.000 1.063 116 R CA -0.442 55.684 56.100 0.043 0.000 0.935 116 R CB 0.487 30.801 30.300 0.023 0.000 1.121 116 R HN 0.160 nan 8.270 nan 0.000 0.486 117 V N 2.268 122.181 119.914 -0.003 0.000 2.495 117 V HA 0.406 4.679 4.120 0.255 0.000 0.298 117 V C 0.324 176.329 176.094 -0.148 0.000 1.031 117 V CA -0.854 61.361 62.300 -0.140 0.000 0.871 117 V CB 1.897 33.584 31.823 -0.226 0.000 0.988 117 V HN 0.792 nan 8.190 nan 0.000 0.432 118 T N 1.111 115.516 114.554 -0.249 0.000 2.855 118 T HA 0.782 5.285 4.350 0.255 0.000 0.281 118 T C -0.916 173.456 174.700 -0.547 0.000 1.007 118 T CA -0.448 61.506 62.100 -0.243 0.000 1.009 118 T CB 1.225 70.019 68.868 -0.124 0.000 0.983 118 T HN 0.196 nan 8.240 nan 0.000 0.455 119 F N 1.653 121.309 119.950 -0.490 0.000 2.443 119 F HA 0.497 5.173 4.527 0.248 0.000 0.335 119 F C 0.857 176.209 175.800 -0.746 0.000 1.104 119 F CA -0.775 56.957 58.000 -0.446 0.000 1.013 119 F CB 1.633 40.486 39.000 -0.245 0.000 1.136 119 F HN 0.574 nan 8.300 nan 0.000 0.470 120 H N 1.454 120.431 119.070 -0.155 0.000 2.782 120 H HA 0.231 4.939 4.556 0.254 0.000 0.347 120 H C -0.961 174.371 175.328 0.006 0.000 1.038 120 H CA -1.126 54.817 56.048 -0.175 0.000 1.255 120 H CB 2.271 31.690 29.762 -0.572 0.000 1.623 120 H HN 0.357 nan 8.280 nan 0.000 0.525 121 K N 2.644 123.132 120.400 0.147 0.000 2.276 121 K HA 0.293 4.767 4.320 0.255 0.000 0.283 121 K C -0.467 176.267 176.600 0.224 0.000 1.044 121 K CA -0.476 55.910 56.287 0.165 0.000 0.944 121 K CB 0.448 33.012 32.500 0.107 0.000 1.012 121 K HN 0.427 nan 8.250 nan 0.000 0.472 122 V N 0.955 121.009 119.914 0.233 0.000 2.769 122 V HA 0.577 4.851 4.120 0.255 0.000 0.312 122 V C -0.466 175.722 176.094 0.157 0.000 1.058 122 V CA -0.932 61.500 62.300 0.220 0.000 0.952 122 V CB 1.824 33.806 31.823 0.265 0.000 1.019 122 V HN 0.582 nan 8.190 nan 0.000 0.445 123 K N 3.308 123.783 120.400 0.125 0.000 2.142 123 K HA 0.370 4.843 4.320 0.255 0.000 0.250 123 K C 0.552 177.204 176.600 0.087 0.000 1.148 123 K CA 0.362 56.707 56.287 0.097 0.000 1.040 123 K CB 0.602 33.148 32.500 0.076 0.000 1.569 123 K HN 1.054 nan 8.250 nan 0.000 0.361 127 D N 2.243 122.632 120.400 -0.018 0.000 2.431 127 D HA 0.122 4.915 4.640 0.255 0.000 0.213 127 D C 0.466 176.712 176.300 -0.091 0.000 1.130 127 D CA -0.091 53.880 54.000 -0.047 0.000 0.834 127 D CB 0.128 40.902 40.800 -0.044 0.000 0.985 127 D HN 0.696 nan 8.370 nan 0.000 0.504 128 N N 2.089 120.735 118.700 -0.090 0.000 2.492 128 N HA 0.006 4.900 4.740 0.255 0.000 0.262 128 N C -1.470 173.873 175.510 -0.279 0.000 1.202 128 N CA -0.872 52.071 53.050 -0.178 0.000 0.926 128 N CB 1.308 39.726 38.487 -0.115 0.000 1.078 128 N HN -0.187 nan 8.380 nan 0.000 0.454 129 P HA -0.121 nan 4.420 nan 0.000 0.223 129 P C 0.279 177.299 177.300 -0.466 0.000 1.151 129 P CA 1.289 64.077 63.100 -0.520 0.000 0.787 129 P CB -0.027 31.246 31.700 -0.712 0.000 0.788 130 Y N 0.564 120.660 120.300 -0.339 0.000 2.262 130 Y HA 0.046 4.748 4.550 0.252 0.000 0.295 130 Y C 2.287 178.025 175.900 -0.269 0.000 1.121 130 Y CA 0.823 58.614 58.100 -0.515 0.000 1.144 130 Y CB -1.858 35.771 38.460 -1.384 0.000 1.043 130 Y HN -0.075 nan 8.280 nan 0.000 0.528 131 N N -0.364 118.333 118.700 -0.006 0.000 2.244 131 N HA -0.140 4.753 4.740 0.255 0.000 0.183 131 N C 1.846 177.395 175.510 0.065 0.000 1.016 131 N CA 1.311 54.439 53.050 0.129 0.000 0.866 131 N CB -0.177 38.422 38.487 0.187 0.000 0.980 131 N HN 0.092 nan 8.380 nan 0.000 0.430 132 S N 0.224 115.919 115.700 -0.008 0.000 2.368 132 S HA -0.120 4.504 4.470 0.255 0.000 0.225 132 S C 1.889 176.491 174.600 0.004 0.000 1.030 132 S CA 0.973 59.166 58.200 -0.012 0.000 0.999 132 S CB -0.145 63.021 63.200 -0.057 0.000 0.844 132 S HN 0.247 nan 8.310 nan 0.000 0.459 133 R N 2.096 122.595 120.500 -0.001 0.000 2.073 133 R HA 0.081 4.574 4.340 0.255 0.000 0.234 133 R C 2.161 178.494 176.300 0.054 0.000 1.134 133 R CA 1.762 57.875 56.100 0.022 0.000 0.952 133 R CB -1.092 29.226 30.300 0.030 0.000 0.850 133 R HN 0.297 nan 8.270 nan 0.000 0.433 134 A N 0.165 123.041 122.820 0.093 0.000 1.908 134 A HA -0.215 4.259 4.320 0.255 0.000 0.218 134 A C 2.001 179.645 177.584 0.101 0.000 1.181 134 A CA 2.053 54.166 52.037 0.127 0.000 0.627 134 A CB -0.949 18.167 19.000 0.194 0.000 0.818 134 A HN 0.552 nan 8.150 nan 0.000 0.445 135 D N -0.816 119.636 120.400 0.087 0.000 2.117 135 D HA -0.191 4.602 4.640 0.255 0.000 0.197 135 D C 1.965 178.290 176.300 0.042 0.000 0.987 135 D CA 1.541 55.583 54.000 0.070 0.000 0.829 135 D CB -0.170 40.668 40.800 0.064 0.000 0.961 135 D HN 0.610 nan 8.370 nan 0.000 0.460 136 E N -0.396 119.821 120.200 0.028 0.000 2.085 136 E HA -0.182 4.322 4.350 0.255 0.000 0.194 136 E C 2.262 178.861 176.600 -0.000 0.000 0.994 136 E CA 0.752 57.158 56.400 0.010 0.000 0.801 136 E CB -0.111 29.591 29.700 0.003 0.000 0.743 136 E HN 0.366 nan 8.360 nan 0.000 0.453 137 L N 0.264 121.489 121.223 0.004 0.000 2.046 137 L HA -0.172 4.321 4.340 0.255 0.000 0.208 137 L C 2.656 179.491 176.870 -0.058 0.000 1.077 137 L CA 1.106 55.931 54.840 -0.025 0.000 0.747 137 L CB -0.432 41.621 42.059 -0.009 0.000 0.896 137 L HN 0.200 nan 8.230 nan 0.000 0.432 138 A N 0.071 122.878 122.820 -0.023 0.000 1.902 138 A HA -0.191 4.282 4.320 0.255 0.000 0.217 138 A C 2.390 179.960 177.584 -0.024 0.000 1.181 138 A CA 1.451 53.468 52.037 -0.034 0.000 0.623 138 A CB -0.426 18.600 19.000 0.044 0.000 0.818 138 A HN 0.321 nan 8.150 nan 0.000 0.443 139 R N -0.753 119.745 120.500 -0.003 0.000 2.090 139 R HA 0.057 4.550 4.340 0.255 0.000 0.228 139 R C 2.023 178.312 176.300 -0.017 0.000 1.110 139 R CA 1.091 57.192 56.100 0.002 0.000 0.973 139 R CB -0.453 29.852 30.300 0.009 0.000 0.869 139 R HN 0.483 nan 8.270 nan 0.000 0.440 140 L N 0.287 121.490 121.223 -0.034 0.000 2.042 140 L HA -0.192 4.302 4.340 0.255 0.000 0.210 140 L C 2.665 179.492 176.870 -0.072 0.000 1.076 140 L CA 1.375 56.185 54.840 -0.050 0.000 0.749 140 L CB -0.536 41.492 42.059 -0.051 0.000 0.893 140 L HN 0.238 nan 8.230 nan 0.000 0.432 141 A N 0.184 122.951 122.820 -0.090 0.000 1.902 141 A HA -0.195 4.278 4.320 0.255 0.000 0.217 141 A C 2.202 179.750 177.584 -0.059 0.000 1.181 141 A CA 1.636 53.610 52.037 -0.105 0.000 0.623 141 A CB -0.701 18.195 19.000 -0.174 0.000 0.818 141 A HN 0.392 nan 8.150 nan 0.000 0.443 142 I N -0.750 119.831 120.570 0.019 0.000 2.226 142 I HA -0.260 4.064 4.170 0.255 0.000 0.245 142 I C 2.530 178.614 176.117 -0.056 0.000 1.100 142 I CA 1.910 63.252 61.300 0.069 0.000 1.374 142 I CB -0.293 37.768 38.000 0.100 0.000 1.057 142 I HN 0.360 nan 8.210 nan 0.000 0.413 143 K N 1.271 121.637 120.400 -0.056 0.000 2.057 143 K HA -0.181 4.292 4.320 0.255 0.000 0.207 143 K C 1.969 178.504 176.600 -0.109 0.000 1.049 143 K CA 1.437 57.685 56.287 -0.065 0.000 0.931 143 K CB 0.028 32.500 32.500 -0.046 0.000 0.714 143 K HN 0.302 nan 8.250 nan 0.000 0.440 144 E N 0.333 120.452 120.200 -0.135 0.000 2.204 144 E HA -0.078 4.425 4.350 0.255 0.000 0.194 144 E C -0.080 176.378 176.600 -0.236 0.000 0.989 144 E CA 0.475 56.783 56.400 -0.153 0.000 0.824 144 E CB -0.205 29.414 29.700 -0.136 0.000 0.756 144 E HN 0.352 nan 8.360 nan 0.000 0.477 145 N N 0.000 118.465 118.700 -0.392 0.000 1.763 145 N HA 0.000 4.893 4.740 0.255 0.000 0.220 145 N CA 0.000 52.602 53.050 -0.747 0.000 0.885 145 N CB 0.000 38.230 38.487 -0.428 0.000 1.341 145 N HN 0.000 nan 8.380 nan 0.000 0.667