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 1sql_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDKLILKGLK FYGFHGAIAE ERTLGQMFLV DIDAWVSLKK AGESDNLEDT DATA SEQUENCE ISYVDIFSLA KEIVEGSPRN LLETVAELIA SKTLEKFHQI NAVRVKLSKP DATA SEQUENCE NVALIKSTID YLGVDIFRQR N 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 175.017 174.900 0.194 0.000 0.946 1 G CA 0.000 45.253 45.100 0.255 0.000 0.502 2 D N 1.447 121.944 120.400 0.161 0.000 2.350 2 D HA 0.536 5.173 4.640 -0.004 0.000 0.249 2 D C 0.468 176.769 176.300 0.001 0.000 1.119 2 D CA 0.464 54.506 54.000 0.069 0.000 0.886 2 D CB 1.347 42.188 40.800 0.069 0.000 1.195 2 D HN 0.682 nan 8.370 nan 0.000 0.437 3 K N 0.520 120.857 120.400 -0.105 0.000 2.575 3 K HA 0.480 4.798 4.320 -0.004 0.000 0.279 3 K C -1.346 175.157 176.600 -0.162 0.000 0.969 3 K CA -0.907 55.240 56.287 -0.233 0.000 0.868 3 K CB 1.042 33.160 32.500 -0.636 0.000 1.457 3 K HN 0.177 nan 8.250 nan 0.000 0.426 4 L N 1.986 123.120 121.223 -0.147 0.000 2.312 4 L HA 0.461 4.799 4.340 -0.004 0.000 0.281 4 L C -0.433 176.368 176.870 -0.115 0.000 1.070 4 L CA -1.204 53.594 54.840 -0.070 0.000 0.805 4 L CB 0.969 43.015 42.059 -0.022 0.000 1.174 4 L HN 0.471 nan 8.230 nan 0.000 0.434 5 I N 4.706 125.223 120.570 -0.089 0.000 2.389 5 I HA 0.345 4.513 4.170 -0.004 0.000 0.288 5 I C -0.567 175.490 176.117 -0.100 0.000 0.999 5 I CA -0.513 60.721 61.300 -0.111 0.000 1.129 5 I CB 1.668 39.598 38.000 -0.116 0.000 1.288 5 I HN 0.386 nan 8.210 nan 0.000 0.444 6 L N 6.467 127.653 121.223 -0.062 0.000 2.318 6 L HA 0.424 4.762 4.340 -0.004 0.000 0.277 6 L C -0.062 176.789 176.870 -0.032 0.000 1.008 6 L CA -0.324 54.496 54.840 -0.034 0.000 0.846 6 L CB 1.194 43.289 42.059 0.061 0.000 1.220 6 L HN 0.384 nan 8.230 nan 0.000 0.423 7 K N 2.045 122.409 120.400 -0.060 0.000 2.274 7 K HA 0.698 5.015 4.320 -0.004 0.000 0.262 7 K C 0.685 177.247 176.600 -0.063 0.000 0.961 7 K CA 0.055 56.308 56.287 -0.056 0.000 0.833 7 K CB 1.501 33.962 32.500 -0.064 0.000 1.102 7 K HN 0.599 nan 8.250 nan 0.000 0.436 8 G N 4.130 112.891 108.800 -0.064 0.000 2.295 8 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.287 8 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.287 8 G C -0.262 174.571 174.900 -0.112 0.000 1.055 8 G CA 0.285 45.334 45.100 -0.086 0.000 0.922 8 G HN 0.498 nan 8.290 nan 0.000 0.503 9 L N -0.323 120.830 121.223 -0.116 0.000 2.418 9 L HA 0.298 4.635 4.340 -0.004 0.000 0.274 9 L C 0.895 177.522 176.870 -0.404 0.000 1.135 9 L CA 0.317 55.002 54.840 -0.260 0.000 0.870 9 L CB 0.523 42.466 42.059 -0.194 0.000 1.154 9 L HN 0.120 nan 8.230 nan 0.000 0.462 10 K N 4.276 124.391 120.400 -0.475 0.000 2.265 10 K HA 0.622 4.940 4.320 -0.004 0.000 0.267 10 K C -1.300 175.058 176.600 -0.402 0.000 0.994 10 K CA -0.438 55.671 56.287 -0.297 0.000 0.860 10 K CB 1.498 33.922 32.500 -0.126 0.000 1.099 10 K HN 0.200 nan 8.250 nan 0.000 0.448 11 F N 1.483 121.509 119.950 0.128 0.000 2.569 11 F HA 0.249 4.779 4.527 0.003 0.000 0.312 11 F C -0.484 175.432 175.800 0.193 0.000 1.109 11 F CA -1.072 57.008 58.000 0.133 0.000 0.919 11 F CB 1.022 40.059 39.000 0.063 0.000 1.211 11 F HN 0.383 nan 8.300 nan 0.000 0.446 12 Y N 1.284 121.735 120.300 0.252 0.000 2.308 12 Y HA 0.679 5.225 4.550 -0.007 0.000 0.329 12 Y C 0.255 176.160 175.900 0.009 0.000 1.111 12 Y CA 0.031 58.195 58.100 0.105 0.000 1.179 12 Y CB 1.082 39.546 38.460 0.005 0.000 1.201 12 Y HN 0.706 nan 8.280 nan 0.000 0.483 13 G N 3.013 111.592 108.800 -0.368 0.000 2.749 13 G HA2 0.393 4.351 3.960 -0.004 0.000 0.300 13 G HA3 0.393 4.351 3.960 -0.004 0.000 0.300 13 G C -1.542 172.860 174.900 -0.829 0.000 1.352 13 G CA -0.789 44.013 45.100 -0.496 0.000 0.789 13 G HN 0.453 nan 8.290 nan 0.000 0.509 14 F N 0.582 120.240 119.950 -0.486 0.000 2.791 14 F HA 0.341 4.868 4.527 -0.000 0.000 0.316 14 F C 0.808 176.486 175.800 -0.203 0.000 1.134 14 F CA -0.721 57.136 58.000 -0.238 0.000 1.222 14 F CB 0.096 39.017 39.000 -0.131 0.000 1.034 14 F HN 0.187 nan 8.300 nan 0.000 0.516 15 H N 0.759 119.905 119.070 0.128 0.000 2.745 15 H HA 0.632 5.186 4.556 -0.005 0.000 0.373 15 H C 0.851 176.305 175.328 0.210 0.000 1.226 15 H CA 0.506 56.619 56.048 0.108 0.000 1.435 15 H CB 0.711 30.434 29.762 -0.066 0.000 1.461 15 H HN 0.371 nan 8.280 nan 0.000 0.616 16 G N -1.416 107.544 108.800 0.266 0.000 2.335 16 G HA2 0.203 4.160 3.960 -0.004 0.000 0.592 16 G HA3 0.203 4.160 3.960 -0.004 0.000 0.592 16 G C 0.205 175.176 174.900 0.119 0.000 1.442 16 G CA 0.004 45.211 45.100 0.180 0.000 0.976 16 G HN 0.687 nan 8.290 nan 0.000 0.652 17 A N 0.217 123.089 122.820 0.088 0.000 1.911 17 A HA 0.474 4.792 4.320 -0.004 0.000 0.212 17 A C 1.421 179.039 177.584 0.057 0.000 1.189 17 A CA 0.957 53.032 52.037 0.065 0.000 0.639 17 A CB -0.183 18.848 19.000 0.051 0.000 0.839 17 A HN 0.942 nan 8.150 nan 0.000 0.449 18 I N 0.600 121.203 120.570 0.055 0.000 2.775 18 I HA 0.001 4.169 4.170 -0.004 0.000 0.290 18 I C 1.807 177.957 176.117 0.055 0.000 1.203 18 I CA 0.479 61.807 61.300 0.047 0.000 1.433 18 I CB 0.094 38.118 38.000 0.041 0.000 1.354 18 I HN 0.304 nan 8.210 nan 0.000 0.579 19 A N 5.607 128.455 122.820 0.047 0.000 1.933 19 A HA -0.153 4.164 4.320 -0.004 0.000 0.218 19 A C 1.951 179.570 177.584 0.059 0.000 1.175 19 A CA 1.247 53.313 52.037 0.049 0.000 0.628 19 A CB -0.382 18.639 19.000 0.036 0.000 0.814 19 A HN 0.782 nan 8.150 nan 0.000 0.444 20 E N -0.017 120.216 120.200 0.054 0.000 2.150 20 E HA -0.144 4.204 4.350 -0.004 0.000 0.193 20 E C 1.929 178.577 176.600 0.081 0.000 0.985 20 E CA 1.295 57.732 56.400 0.061 0.000 0.814 20 E CB -0.132 29.596 29.700 0.046 0.000 0.752 20 E HN 0.739 nan 8.360 nan 0.000 0.466 21 E N 0.160 120.405 120.200 0.075 0.000 2.072 21 E HA -0.126 4.222 4.350 -0.004 0.000 0.191 21 E C 2.019 178.706 176.600 0.146 0.000 0.985 21 E CA 0.547 56.996 56.400 0.082 0.000 0.801 21 E CB 0.110 29.854 29.700 0.073 0.000 0.750 21 E HN 0.099 nan 8.360 nan 0.000 0.452 22 R N 0.146 120.733 120.500 0.145 0.000 2.096 22 R HA -0.081 4.257 4.340 -0.004 0.000 0.235 22 R C 2.242 178.678 176.300 0.227 0.000 1.127 22 R CA 1.335 57.540 56.100 0.176 0.000 0.968 22 R CB -0.960 29.400 30.300 0.101 0.000 0.861 22 R HN 0.213 nan 8.270 nan 0.000 0.440 23 T N 1.715 116.374 114.554 0.175 0.000 2.770 23 T HA 0.071 4.419 4.350 -0.004 0.000 0.258 23 T C 2.115 176.993 174.700 0.296 0.000 1.039 23 T CA 0.729 62.927 62.100 0.164 0.000 1.143 23 T CB -0.103 68.824 68.868 0.098 0.000 0.866 23 T HN 0.090 nan 8.240 nan 0.000 0.428 24 L N 0.467 121.845 121.223 0.257 0.000 2.131 24 L HA 0.242 4.580 4.340 -0.004 0.000 0.206 24 L C 1.643 178.684 176.870 0.287 0.000 1.087 24 L CA 0.519 55.515 54.840 0.260 0.000 0.767 24 L CB -1.099 41.046 42.059 0.144 0.000 0.917 24 L HN 0.556 nan 8.230 nan 0.000 0.441 25 G N 0.324 109.194 108.800 0.117 0.000 2.760 25 G HA2 -0.153 3.805 3.960 -0.004 0.000 0.246 25 G HA3 -0.153 3.805 3.960 -0.004 0.000 0.246 25 G C -0.734 173.849 174.900 -0.529 0.000 1.359 25 G CA 0.015 44.807 45.100 -0.513 0.000 0.861 25 G HN 0.524 nan 8.290 nan 0.000 0.541 26 Q N -2.596 116.545 119.800 -1.099 0.000 2.973 26 Q HA 0.602 4.940 4.340 -0.004 0.000 0.313 26 Q C -0.990 174.461 176.000 -0.915 0.000 0.860 26 Q CA -1.247 54.068 55.803 -0.813 0.000 0.780 26 Q CB 0.414 28.849 28.738 -0.505 0.000 1.485 26 Q HN 0.752 nan 8.270 nan 0.000 0.453 27 M N 1.135 120.447 119.600 -0.480 0.000 2.249 27 M HA 0.514 4.992 4.480 -0.004 0.000 0.351 27 M C -1.171 174.884 176.300 -0.407 0.000 1.180 27 M CA 0.029 55.193 55.300 -0.226 0.000 1.127 27 M CB -0.010 32.555 32.600 -0.058 0.000 1.546 27 M HN 0.578 nan 8.290 nan 0.000 0.461 28 F N 2.359 122.276 119.950 -0.054 0.000 2.546 28 F HA 0.605 5.131 4.527 -0.002 0.000 0.320 28 F C -0.565 175.223 175.800 -0.020 0.000 1.076 28 F CA -0.875 57.118 58.000 -0.013 0.000 0.928 28 F CB 1.448 40.484 39.000 0.060 0.000 1.189 28 F HN 0.217 nan 8.300 nan 0.000 0.465 29 L N 3.076 124.345 121.223 0.076 0.000 2.341 29 L HA 0.765 5.103 4.340 -0.004 0.000 0.278 29 L C -0.791 176.073 176.870 -0.009 0.000 1.005 29 L CA -0.911 53.904 54.840 -0.042 0.000 0.818 29 L CB 1.814 43.755 42.059 -0.198 0.000 1.259 29 L HN 0.308 nan 8.230 nan 0.000 0.418 30 V N 0.966 120.880 119.914 0.000 0.000 2.638 30 V HA 0.622 4.740 4.120 -0.004 0.000 0.306 30 V C -1.108 174.991 176.094 0.009 0.000 1.052 30 V CA -0.780 61.544 62.300 0.040 0.000 0.885 30 V CB 2.166 34.077 31.823 0.146 0.000 0.999 30 V HN 0.565 nan 8.190 nan 0.000 0.424 31 D N 3.835 124.239 120.400 0.006 0.000 2.375 31 D HA 0.736 5.373 4.640 -0.004 0.000 0.247 31 D C -0.881 175.438 176.300 0.033 0.000 1.061 31 D CA -0.074 53.929 54.000 0.005 0.000 0.834 31 D CB 2.725 43.520 40.800 -0.008 0.000 1.247 31 D HN 0.402 nan 8.370 nan 0.000 0.489 32 I N 1.844 122.430 120.570 0.027 0.000 2.466 32 I HA 0.187 4.355 4.170 -0.004 0.000 0.289 32 I C -0.789 175.309 176.117 -0.030 0.000 1.026 32 I CA -0.592 60.728 61.300 0.032 0.000 1.078 32 I CB 1.984 40.019 38.000 0.059 0.000 1.249 32 I HN 0.005 nan 8.210 nan 0.000 0.429 33 D N 5.729 126.088 120.400 -0.068 0.000 2.344 33 D HA 0.626 5.264 4.640 -0.004 0.000 0.239 33 D C -0.587 175.543 176.300 -0.283 0.000 1.064 33 D CA -0.205 53.618 54.000 -0.295 0.000 0.829 33 D CB 2.100 42.577 40.800 -0.540 0.000 1.129 33 D HN 0.511 nan 8.370 nan 0.000 0.506 34 A N 3.401 126.064 122.820 -0.261 0.000 2.328 34 A HA 0.308 4.625 4.320 -0.004 0.000 0.318 34 A C -0.495 177.034 177.584 -0.092 0.000 1.347 34 A CA -0.839 51.156 52.037 -0.070 0.000 0.842 34 A CB 0.496 19.486 19.000 -0.017 0.000 1.148 34 A HN 0.462 nan 8.150 nan 0.000 0.499 35 W N 3.117 124.465 121.300 0.081 0.000 2.368 35 W HA 0.420 5.078 4.660 -0.002 0.000 0.316 35 W C -0.178 176.378 176.519 0.062 0.000 1.375 35 W CA 0.358 57.752 57.345 0.082 0.000 1.261 35 W CB 1.107 30.639 29.460 0.121 0.000 1.298 35 W HN 0.711 nan 8.180 nan 0.000 0.539 36 V N 0.519 120.551 119.914 0.197 0.000 3.077 36 V HA 0.383 4.501 4.120 -0.004 0.000 0.299 36 V C -0.404 175.753 176.094 0.105 0.000 1.276 36 V CA -1.151 61.230 62.300 0.135 0.000 0.993 36 V CB 1.277 33.146 31.823 0.076 0.000 1.076 36 V HN 0.348 nan 8.190 nan 0.000 0.434 37 S N 1.997 117.753 115.700 0.092 0.000 2.505 37 S HA 0.559 5.027 4.470 -0.004 0.000 0.276 37 S C 0.402 175.030 174.600 0.047 0.000 1.274 37 S CA -0.419 57.825 58.200 0.072 0.000 1.053 37 S CB 0.146 63.384 63.200 0.064 0.000 0.919 37 S HN 0.753 nan 8.310 nan 0.000 0.490 38 L N 4.331 125.576 121.223 0.037 0.000 2.808 38 L HA 0.295 4.633 4.340 -0.004 0.000 0.246 38 L C 1.947 178.828 176.870 0.018 0.000 1.153 38 L CA -0.200 54.652 54.840 0.021 0.000 0.956 38 L CB -0.131 41.936 42.059 0.013 0.000 1.270 38 L HN 0.537 nan 8.230 nan 0.000 0.528 39 K N 1.682 122.096 120.400 0.024 0.000 2.026 39 K HA -0.209 4.109 4.320 -0.004 0.000 0.208 39 K C 2.060 178.670 176.600 0.015 0.000 1.048 39 K CA 1.680 57.979 56.287 0.020 0.000 0.929 39 K CB 0.039 32.554 32.500 0.024 0.000 0.713 39 K HN 0.089 nan 8.250 nan 0.000 0.439 40 K N -0.388 120.022 120.400 0.016 0.000 2.009 40 K HA -0.147 4.171 4.320 -0.004 0.000 0.210 40 K C 1.965 178.569 176.600 0.007 0.000 1.049 40 K CA 1.600 57.894 56.287 0.013 0.000 0.929 40 K CB -0.382 32.127 32.500 0.015 0.000 0.714 40 K HN 0.213 nan 8.250 nan 0.000 0.440 41 A N 0.592 123.415 122.820 0.004 0.000 1.933 41 A HA -0.058 4.259 4.320 -0.004 0.000 0.218 41 A C 2.345 179.926 177.584 -0.004 0.000 1.175 41 A CA 1.807 53.840 52.037 -0.005 0.000 0.628 41 A CB -1.135 17.857 19.000 -0.014 0.000 0.814 41 A HN 0.589 nan 8.150 nan 0.000 0.444 42 G N -0.684 108.117 108.800 0.001 0.000 2.448 42 G HA2 -0.145 3.812 3.960 -0.004 0.000 0.219 42 G HA3 -0.145 3.812 3.960 -0.004 0.000 0.219 42 G C 1.346 176.248 174.900 0.003 0.000 1.127 42 G CA 1.005 46.107 45.100 0.002 0.000 0.766 42 G HN 0.683 nan 8.290 nan 0.000 0.552 43 E N -0.119 120.083 120.200 0.004 0.000 2.389 43 E HA 0.028 4.376 4.350 -0.004 0.000 0.199 43 E C 2.515 179.117 176.600 0.002 0.000 0.978 43 E CA 0.641 57.043 56.400 0.004 0.000 0.912 43 E CB 0.395 30.099 29.700 0.006 0.000 0.907 43 E HN 0.530 nan 8.360 nan 0.000 0.494 44 S N 0.203 115.904 115.700 0.000 0.000 2.483 44 S HA -0.024 4.444 4.470 -0.004 0.000 0.221 44 S C 0.808 175.405 174.600 -0.005 0.000 1.030 44 S CA 0.523 58.722 58.200 -0.001 0.000 0.925 44 S CB 0.308 63.507 63.200 -0.001 0.000 0.795 44 S HN 0.099 nan 8.310 nan 0.000 0.511 45 D N 1.142 121.538 120.400 -0.008 0.000 2.945 45 D HA -0.159 4.479 4.640 -0.004 0.000 0.225 45 D C -0.691 175.598 176.300 -0.017 0.000 1.158 45 D CA 0.588 54.581 54.000 -0.013 0.000 0.805 45 D CB -1.835 38.959 40.800 -0.009 0.000 1.098 45 D HN 0.485 nan 8.370 nan 0.000 0.426 46 N N 0.563 119.252 118.700 -0.017 0.000 2.444 46 N HA 0.208 4.945 4.740 -0.004 0.000 0.262 46 N C 0.997 176.489 175.510 -0.029 0.000 0.974 46 N CA -0.579 52.460 53.050 -0.019 0.000 0.933 46 N CB 1.098 39.579 38.487 -0.010 0.000 1.137 46 N HN 0.152 nan 8.380 nan 0.000 0.498 47 L N 4.424 125.622 121.223 -0.040 0.000 2.081 47 L HA -0.128 4.210 4.340 -0.004 0.000 0.212 47 L C 1.517 178.359 176.870 -0.046 0.000 1.080 47 L CA 1.948 56.751 54.840 -0.061 0.000 0.754 47 L CB -0.283 41.734 42.059 -0.070 0.000 0.893 47 L HN 0.653 nan 8.230 nan 0.000 0.433 48 E N -0.686 119.500 120.200 -0.024 0.000 2.267 48 E HA -0.207 4.141 4.350 -0.004 0.000 0.197 48 E C 1.179 177.778 176.600 -0.002 0.000 0.998 48 E CA 1.138 57.533 56.400 -0.008 0.000 0.830 48 E CB -0.127 29.575 29.700 0.002 0.000 0.751 48 E HN 0.570 nan 8.360 nan 0.000 0.491 49 D N -0.333 120.062 120.400 -0.009 0.000 2.340 49 D HA 0.006 4.644 4.640 -0.004 0.000 0.220 49 D C 0.637 176.933 176.300 -0.007 0.000 1.039 49 D CA 0.567 54.566 54.000 -0.001 0.000 0.866 49 D CB 0.505 41.305 40.800 -0.001 0.000 0.913 49 D HN 0.041 nan 8.370 nan 0.000 0.523 50 T N -0.904 113.634 114.554 -0.027 0.000 2.669 50 T HA 0.495 4.842 4.350 -0.004 0.000 0.283 50 T C -1.492 173.164 174.700 -0.073 0.000 1.019 50 T CA -0.692 61.381 62.100 -0.045 0.000 1.039 50 T CB 1.252 70.081 68.868 -0.065 0.000 1.374 50 T HN -0.297 nan 8.240 nan 0.000 0.523 51 I N 2.508 123.004 120.570 -0.124 0.000 2.433 51 I HA 0.374 4.542 4.170 -0.004 0.000 0.292 51 I C 0.471 176.419 176.117 -0.281 0.000 1.001 51 I CA -0.620 60.548 61.300 -0.221 0.000 1.119 51 I CB 1.429 39.242 38.000 -0.312 0.000 1.289 51 I HN 0.664 nan 8.210 nan 0.000 0.438 52 S N 5.606 121.125 115.700 -0.302 0.000 2.488 52 S HA 0.080 4.548 4.470 -0.004 0.000 0.278 52 S C 1.121 175.547 174.600 -0.290 0.000 1.259 52 S CA -0.252 57.743 58.200 -0.341 0.000 1.061 52 S CB -0.017 63.047 63.200 -0.227 0.000 0.910 52 S HN 0.474 nan 8.310 nan 0.000 0.491 53 Y N 3.315 123.546 120.300 -0.116 0.000 2.574 53 Y HA 0.097 4.647 4.550 0.001 0.000 0.294 53 Y C 1.488 177.388 175.900 0.001 0.000 1.142 53 Y CA 0.105 58.156 58.100 -0.082 0.000 1.314 53 Y CB -0.419 38.003 38.460 -0.063 0.000 0.991 53 Y HN 0.431 nan 8.280 nan 0.000 0.555 54 V N 0.923 120.982 119.914 0.241 0.000 2.488 54 V HA -0.185 3.933 4.120 -0.004 0.000 0.246 54 V C 1.657 177.894 176.094 0.239 0.000 1.046 54 V CA 1.875 64.331 62.300 0.260 0.000 1.053 54 V CB -0.380 31.529 31.823 0.143 0.000 0.679 54 V HN 0.360 nan 8.190 nan 0.000 0.458 55 D N 0.266 120.734 120.400 0.113 0.000 2.144 55 D HA -0.062 4.576 4.640 -0.004 0.000 0.200 55 D C 2.028 178.462 176.300 0.223 0.000 0.978 55 D CA 1.209 55.309 54.000 0.167 0.000 0.833 55 D CB -0.086 40.805 40.800 0.152 0.000 0.961 55 D HN 0.384 nan 8.370 nan 0.000 0.470 56 I N -0.038 120.573 120.570 0.070 0.000 2.439 56 I HA -0.179 3.988 4.170 -0.004 0.000 0.251 56 I C 2.168 178.409 176.117 0.207 0.000 1.139 56 I CA 0.440 61.820 61.300 0.133 0.000 1.438 56 I CB -0.209 37.791 38.000 0.000 0.000 1.085 56 I HN -0.094 nan 8.210 nan 0.000 0.427 57 F N 1.604 121.629 119.950 0.125 0.000 2.084 57 F HA -0.259 4.265 4.527 -0.006 0.000 0.296 57 F C 2.856 178.755 175.800 0.166 0.000 1.111 57 F CA 1.868 59.971 58.000 0.172 0.000 1.224 57 F CB -0.458 38.641 39.000 0.166 0.000 0.991 57 F HN -0.008 nan 8.300 nan 0.000 0.471 58 S N 0.670 116.494 115.700 0.208 0.000 2.370 58 S HA -0.257 4.211 4.470 -0.004 0.000 0.226 58 S C 2.235 176.789 174.600 -0.076 0.000 1.033 58 S CA 1.605 59.840 58.200 0.059 0.000 1.011 58 S CB -0.910 62.401 63.200 0.184 0.000 0.852 58 S HN 0.604 nan 8.310 nan 0.000 0.457 59 L N 0.811 122.042 121.223 0.014 0.000 2.056 59 L HA 0.045 4.383 4.340 -0.004 0.000 0.207 59 L C 2.624 179.419 176.870 -0.125 0.000 1.078 59 L CA 1.601 56.432 54.840 -0.015 0.000 0.749 59 L CB -0.817 41.305 42.059 0.105 0.000 0.901 59 L HN 0.424 nan 8.230 nan 0.000 0.433 60 A N 0.076 122.808 122.820 -0.147 0.000 1.898 60 A HA -0.255 4.062 4.320 -0.004 0.000 0.216 60 A C 2.372 179.617 177.584 -0.564 0.000 1.181 60 A CA 1.877 53.784 52.037 -0.217 0.000 0.620 60 A CB -0.551 18.416 19.000 -0.055 0.000 0.819 60 A HN 0.521 nan 8.150 nan 0.000 0.442 61 K N -0.167 119.707 120.400 -0.877 0.000 2.063 61 K HA -0.215 4.103 4.320 -0.004 0.000 0.208 61 K C 2.041 178.195 176.600 -0.744 0.000 1.048 61 K CA 1.787 57.221 56.287 -1.421 0.000 0.928 61 K CB -0.198 31.692 32.500 -1.017 0.000 0.713 61 K HN 0.595 nan 8.250 nan 0.000 0.442 62 E N 0.130 120.082 120.200 -0.413 0.000 2.110 62 E HA -0.180 4.168 4.350 -0.004 0.000 0.193 62 E C 1.889 178.361 176.600 -0.212 0.000 0.988 62 E CA 1.075 57.331 56.400 -0.239 0.000 0.804 62 E CB 0.104 29.715 29.700 -0.147 0.000 0.745 62 E HN 0.300 nan 8.360 nan 0.000 0.458 63 I N 0.544 120.973 120.570 -0.234 0.000 2.193 63 I HA -0.198 3.970 4.170 -0.004 0.000 0.240 63 I C 2.486 178.506 176.117 -0.161 0.000 1.084 63 I CA 0.813 62.010 61.300 -0.173 0.000 1.365 63 I CB -1.156 36.746 38.000 -0.163 0.000 1.064 63 I HN 0.061 nan 8.210 nan 0.000 0.410 64 V N 1.090 120.851 119.914 -0.255 0.000 2.427 64 V HA -0.200 3.917 4.120 -0.004 0.000 0.248 64 V C 2.157 178.185 176.094 -0.111 0.000 1.051 64 V CA 1.532 63.738 62.300 -0.157 0.000 1.048 64 V CB -0.740 30.966 31.823 -0.194 0.000 0.666 64 V HN 0.455 nan 8.190 nan 0.000 0.456 65 E N 0.137 120.217 120.200 -0.199 0.000 2.478 65 E HA 0.142 4.490 4.350 -0.004 0.000 0.194 65 E C 1.519 178.106 176.600 -0.021 0.000 1.045 65 E CA 0.408 56.760 56.400 -0.079 0.000 0.868 65 E CB 0.072 29.732 29.700 -0.068 0.000 0.885 65 E HN 0.645 nan 8.360 nan 0.000 0.505 66 G N 1.259 110.033 108.800 -0.044 0.000 2.514 66 G HA2 -0.020 3.937 3.960 -0.004 0.000 0.245 66 G HA3 -0.020 3.937 3.960 -0.004 0.000 0.245 66 G C -0.102 174.812 174.900 0.024 0.000 1.488 66 G CA -0.514 44.578 45.100 -0.014 0.000 1.063 66 G HN 0.128 nan 8.290 nan 0.000 0.557 67 S N 1.804 117.514 115.700 0.016 0.000 2.673 67 S HA 0.123 4.591 4.470 -0.004 0.000 0.308 67 S C -1.691 172.965 174.600 0.093 0.000 1.246 67 S CA -0.853 57.361 58.200 0.024 0.000 1.077 67 S CB 0.043 63.246 63.200 0.005 0.000 0.814 67 S HN 0.394 nan 8.310 nan 0.000 0.503 68 P HA 0.258 nan 4.420 nan 0.000 0.271 68 P C -0.632 176.788 177.300 0.199 0.000 1.216 68 P CA -0.297 62.898 63.100 0.160 0.000 0.776 68 P CB 0.529 32.269 31.700 0.066 0.000 0.881 69 R N 2.200 122.898 120.500 0.331 0.000 2.912 69 R HA 0.343 4.680 4.340 -0.004 0.000 0.262 69 R C 1.150 177.527 176.300 0.129 0.000 1.057 69 R CA -0.940 55.231 56.100 0.117 0.000 0.981 69 R CB 0.578 30.860 30.300 -0.030 0.000 1.201 69 R HN 0.380 nan 8.270 nan 0.000 0.484 70 N N 0.102 118.845 118.700 0.071 0.000 2.173 70 N HA 0.017 4.754 4.740 -0.004 0.000 0.184 70 N C 0.268 175.825 175.510 0.079 0.000 1.025 70 N CA 1.030 54.127 53.050 0.078 0.000 0.852 70 N CB 0.229 38.746 38.487 0.051 0.000 0.998 70 N HN 0.191 nan 8.380 nan 0.000 0.427 71 L N 1.125 122.370 121.223 0.037 0.000 2.334 71 L HA 0.332 4.670 4.340 -0.004 0.000 0.272 71 L C 1.725 178.589 176.870 -0.010 0.000 1.020 71 L CA -0.306 54.552 54.840 0.031 0.000 0.812 71 L CB 1.053 43.124 42.059 0.019 0.000 1.264 71 L HN -0.027 nan 8.230 nan 0.000 0.439 72 L N 0.547 121.790 121.223 0.032 0.000 2.093 72 L HA -0.165 4.173 4.340 -0.004 0.000 0.208 72 L C 1.971 178.829 176.870 -0.020 0.000 1.085 72 L CA 0.933 55.783 54.840 0.018 0.000 0.755 72 L CB -0.048 42.068 42.059 0.095 0.000 0.904 72 L HN 0.688 nan 8.230 nan 0.000 0.435 73 E N -0.083 120.117 120.200 0.001 0.000 2.097 73 E HA -0.207 4.141 4.350 -0.004 0.000 0.196 73 E C 2.127 178.709 176.600 -0.030 0.000 1.000 73 E CA 2.103 58.502 56.400 -0.002 0.000 0.804 73 E CB -0.323 29.382 29.700 0.009 0.000 0.740 73 E HN 0.385 nan 8.360 nan 0.000 0.454 74 T N -0.008 114.516 114.554 -0.051 0.000 2.674 74 T HA -0.129 4.219 4.350 -0.004 0.000 0.265 74 T C 2.030 176.661 174.700 -0.115 0.000 1.039 74 T CA 1.359 63.416 62.100 -0.072 0.000 1.150 74 T CB -0.402 68.423 68.868 -0.071 0.000 0.864 74 T HN -0.029 nan 8.240 nan 0.000 0.427 75 V N 1.940 121.737 119.914 -0.196 0.000 2.287 75 V HA -0.198 3.920 4.120 -0.004 0.000 0.248 75 V C 2.941 178.945 176.094 -0.150 0.000 1.053 75 V CA 1.786 63.926 62.300 -0.268 0.000 1.027 75 V CB -1.336 30.183 31.823 -0.506 0.000 0.646 75 V HN 0.545 nan 8.190 nan 0.000 0.447 76 A N -0.185 122.579 122.820 -0.094 0.000 1.883 76 A HA -0.280 4.037 4.320 -0.004 0.000 0.217 76 A C 2.194 179.760 177.584 -0.030 0.000 1.186 76 A CA 2.152 54.166 52.037 -0.037 0.000 0.624 76 A CB -0.587 18.413 19.000 0.000 0.000 0.822 76 A HN 0.541 nan 8.150 nan 0.000 0.444 77 E N -0.053 120.126 120.200 -0.035 0.000 2.118 77 E HA -0.139 4.209 4.350 -0.004 0.000 0.195 77 E C 1.844 178.420 176.600 -0.040 0.000 0.992 77 E CA 1.158 57.540 56.400 -0.029 0.000 0.804 77 E CB -0.357 29.326 29.700 -0.028 0.000 0.741 77 E HN 0.604 nan 8.360 nan 0.000 0.458 78 L N -0.199 120.989 121.223 -0.059 0.000 2.056 78 L HA -0.139 4.198 4.340 -0.004 0.000 0.207 78 L C 2.365 179.201 176.870 -0.057 0.000 1.078 78 L CA 0.970 55.772 54.840 -0.064 0.000 0.749 78 L CB -0.279 41.729 42.059 -0.086 0.000 0.901 78 L HN 0.230 nan 8.230 nan 0.000 0.433 79 I N -0.528 120.009 120.570 -0.055 0.000 2.179 79 I HA -0.314 3.853 4.170 -0.004 0.000 0.242 79 I C 2.760 178.874 176.117 -0.005 0.000 1.088 79 I CA 1.208 62.488 61.300 -0.032 0.000 1.357 79 I CB -0.474 37.514 38.000 -0.020 0.000 1.051 79 I HN 0.227 nan 8.210 nan 0.000 0.409 80 A N 0.949 123.766 122.820 -0.004 0.000 1.845 80 A HA -0.252 4.066 4.320 -0.004 0.000 0.215 80 A C 2.524 180.102 177.584 -0.011 0.000 1.195 80 A CA 2.529 54.568 52.037 0.003 0.000 0.616 80 A CB -1.058 17.938 19.000 -0.006 0.000 0.832 80 A HN 0.524 nan 8.150 nan 0.000 0.443 81 S N -0.589 115.095 115.700 -0.027 0.000 2.382 81 S HA -0.150 4.318 4.470 -0.004 0.000 0.228 81 S C 1.897 176.469 174.600 -0.046 0.000 1.027 81 S CA 1.400 59.579 58.200 -0.034 0.000 0.991 81 S CB -0.253 62.925 63.200 -0.037 0.000 0.823 81 S HN 0.420 nan 8.310 nan 0.000 0.469 82 K N 1.167 121.535 120.400 -0.052 0.000 2.057 82 K HA 0.036 4.354 4.320 -0.004 0.000 0.206 82 K C 2.373 178.909 176.600 -0.107 0.000 1.050 82 K CA 1.573 57.809 56.287 -0.085 0.000 0.935 82 K CB -1.186 31.266 32.500 -0.080 0.000 0.715 82 K HN 0.503 nan 8.250 nan 0.000 0.439 83 T N 2.370 116.914 114.554 -0.017 0.000 2.708 83 T HA -0.074 4.273 4.350 -0.004 0.000 0.266 83 T C 2.045 176.785 174.700 0.066 0.000 1.037 83 T CA 1.042 63.201 62.100 0.098 0.000 1.146 83 T CB -0.196 68.779 68.868 0.178 0.000 0.865 83 T HN 0.099 nan 8.240 nan 0.000 0.435 84 L N 0.722 121.962 121.223 0.028 0.000 2.131 84 L HA -0.071 4.266 4.340 -0.004 0.000 0.210 84 L C 2.802 179.644 176.870 -0.047 0.000 1.092 84 L CA 1.349 56.202 54.840 0.021 0.000 0.759 84 L CB -0.480 41.585 42.059 0.010 0.000 0.903 84 L HN 0.384 nan 8.230 nan 0.000 0.435 85 E N 0.775 120.915 120.200 -0.101 0.000 2.072 85 E HA -0.265 4.083 4.350 -0.004 0.000 0.190 85 E C 2.197 178.591 176.600 -0.345 0.000 0.982 85 E CA 1.169 57.491 56.400 -0.130 0.000 0.803 85 E CB 0.148 29.787 29.700 -0.100 0.000 0.755 85 E HN 0.322 nan 8.360 nan 0.000 0.453 86 K N -0.609 119.495 120.400 -0.493 0.000 2.167 86 K HA -0.006 4.312 4.320 -0.004 0.000 0.203 86 K C -0.186 175.826 176.600 -0.980 0.000 1.052 86 K CA 0.549 56.352 56.287 -0.807 0.000 0.956 86 K CB 0.155 32.014 32.500 -1.069 0.000 0.735 86 K HN 0.018 nan 8.250 nan 0.000 0.451 87 F N 1.160 120.939 119.950 -0.285 0.000 2.363 87 F HA 0.244 4.769 4.527 -0.003 0.000 0.366 87 F C 0.654 176.353 175.800 -0.167 0.000 1.083 87 F CA -1.031 56.844 58.000 -0.209 0.000 1.176 87 F CB 0.927 39.879 39.000 -0.080 0.000 1.432 87 F HN 0.034 nan 8.300 nan 0.000 0.482 88 H N 1.018 120.165 119.070 0.129 0.000 2.457 88 H HA -0.146 4.408 4.556 -0.003 0.000 0.297 88 H C 1.480 176.863 175.328 0.093 0.000 1.092 88 H CA 1.416 57.513 56.048 0.082 0.000 1.309 88 H CB 0.118 29.908 29.762 0.047 0.000 1.382 88 H HN 0.659 nan 8.280 nan 0.000 0.535 89 Q N 0.072 119.995 119.800 0.205 0.000 2.291 89 Q HA -0.024 4.314 4.340 -0.004 0.000 0.205 89 Q C 0.388 176.468 176.000 0.133 0.000 0.970 89 Q CA 0.155 56.045 55.803 0.145 0.000 0.876 89 Q CB 0.275 29.079 28.738 0.110 0.000 0.935 89 Q HN 0.254 nan 8.270 nan 0.000 0.455 90 I N 1.852 122.512 120.570 0.150 0.000 2.587 90 I HA -0.081 4.087 4.170 -0.004 0.000 0.284 90 I C 0.754 176.957 176.117 0.143 0.000 1.134 90 I CA 0.742 62.131 61.300 0.148 0.000 1.410 90 I CB 0.344 38.442 38.000 0.163 0.000 1.392 90 I HN 0.206 nan 8.210 nan 0.000 0.545 91 N N 3.841 122.639 118.700 0.163 0.000 2.395 91 N HA 0.253 4.990 4.740 -0.004 0.000 0.175 91 N C 0.275 175.846 175.510 0.102 0.000 1.029 91 N CA 0.382 53.513 53.050 0.135 0.000 0.897 91 N CB 0.333 38.912 38.487 0.153 0.000 0.991 91 N HN 0.790 nan 8.380 nan 0.000 0.441 92 A N 0.024 122.950 122.820 0.177 0.000 2.599 92 A HA 0.572 4.889 4.320 -0.004 0.000 0.294 92 A C -1.691 176.070 177.584 0.296 0.000 1.055 92 A CA -0.525 51.542 52.037 0.050 0.000 0.683 92 A CB 1.099 20.028 19.000 -0.118 0.000 1.278 92 A HN -0.130 nan 8.150 nan 0.000 0.412 93 V N 0.895 120.862 119.914 0.089 0.000 2.789 93 V HA 0.744 4.862 4.120 -0.004 0.000 0.311 93 V C -0.088 176.191 176.094 0.308 0.000 1.073 93 V CA -0.624 61.834 62.300 0.263 0.000 0.921 93 V CB 2.052 33.951 31.823 0.127 0.000 1.009 93 V HN 0.983 nan 8.190 nan 0.000 0.426 94 R N 2.543 123.332 120.500 0.482 0.000 2.393 94 R HA 0.772 5.110 4.340 -0.004 0.000 0.315 94 R C -1.797 174.641 176.300 0.229 0.000 0.952 94 R CA -0.290 56.090 56.100 0.467 0.000 0.842 94 R CB 1.746 32.458 30.300 0.688 0.000 1.163 94 R HN 0.549 nan 8.270 nan 0.000 0.450 95 V N 5.028 125.047 119.914 0.175 0.000 2.448 95 V HA 0.408 4.525 4.120 -0.004 0.000 0.295 95 V C -0.499 175.656 176.094 0.102 0.000 1.025 95 V CA -0.828 61.539 62.300 0.111 0.000 0.859 95 V CB 1.781 33.651 31.823 0.077 0.000 0.988 95 V HN 0.717 nan 8.190 nan 0.000 0.431 96 K N 5.528 125.975 120.400 0.079 0.000 2.464 96 K HA 0.550 4.867 4.320 -0.004 0.000 0.252 96 K C -1.239 175.380 176.600 0.032 0.000 1.000 96 K CA -0.454 55.871 56.287 0.063 0.000 0.951 96 K CB 2.127 34.661 32.500 0.056 0.000 1.183 96 K HN 0.501 nan 8.250 nan 0.000 0.445 97 L N 2.447 123.698 121.223 0.048 0.000 2.296 97 L HA 0.426 4.764 4.340 -0.004 0.000 0.286 97 L C -0.818 176.089 176.870 0.062 0.000 1.023 97 L CA -0.162 54.715 54.840 0.061 0.000 0.812 97 L CB 1.556 43.657 42.059 0.069 0.000 1.223 97 L HN 0.623 nan 8.230 nan 0.000 0.421 98 S N 3.394 119.107 115.700 0.021 0.000 2.595 98 S HA 0.513 4.980 4.470 -0.004 0.000 0.281 98 S C -1.127 173.457 174.600 -0.027 0.000 1.117 98 S CA -0.951 57.244 58.200 -0.008 0.000 0.873 98 S CB 2.349 65.393 63.200 -0.260 0.000 1.108 98 S HN 0.436 nan 8.310 nan 0.000 0.477 99 K N 2.492 122.876 120.400 -0.028 0.000 2.316 99 K HA 0.330 4.648 4.320 -0.004 0.000 0.267 99 K C -1.904 174.661 176.600 -0.060 0.000 1.025 99 K CA -2.241 53.939 56.287 -0.179 0.000 0.896 99 K CB 1.340 33.730 32.500 -0.185 0.000 1.124 99 K HN 0.307 nan 8.250 nan 0.000 0.451 100 P HA -0.089 nan 4.420 nan 0.000 0.225 100 P C -0.561 176.728 177.300 -0.018 0.000 1.156 100 P CA 0.723 63.832 63.100 0.015 0.000 0.787 100 P CB 0.415 32.105 31.700 -0.018 0.000 0.802 101 N N 0.521 119.167 118.700 -0.089 0.000 2.696 101 N HA 0.201 4.939 4.740 -0.004 0.000 0.246 101 N C -0.859 174.597 175.510 -0.091 0.000 1.057 101 N CA -0.395 52.609 53.050 -0.077 0.000 0.867 101 N CB 2.141 40.577 38.487 -0.085 0.000 1.141 101 N HN -0.150 nan 8.380 nan 0.000 0.517 102 V N 1.264 121.146 119.914 -0.052 0.000 2.432 102 V HA 0.338 4.456 4.120 -0.004 0.000 0.271 102 V C 0.996 177.071 176.094 -0.032 0.000 1.046 102 V CA -0.997 61.276 62.300 -0.044 0.000 0.945 102 V CB 0.695 32.506 31.823 -0.019 0.000 0.992 102 V HN 0.603 nan 8.190 nan 0.000 0.471 103 A N 5.049 127.850 122.820 -0.032 0.000 2.498 103 A HA 0.490 4.807 4.320 -0.004 0.000 0.239 103 A C 0.978 178.558 177.584 -0.007 0.000 1.068 103 A CA -0.010 52.017 52.037 -0.017 0.000 0.766 103 A CB -0.402 18.592 19.000 -0.011 0.000 1.003 103 A HN 1.288 nan 8.150 nan 0.000 0.497 104 L N -0.218 121.002 121.223 -0.003 0.000 4.496 104 L HA -0.206 4.132 4.340 -0.004 0.000 0.419 104 L C -0.509 176.360 176.870 -0.002 0.000 1.139 104 L CA -0.039 54.801 54.840 -0.000 0.000 0.975 104 L CB -1.769 40.293 42.059 0.004 0.000 2.099 104 L HN 0.616 nan 8.230 nan 0.000 0.818 105 I N 0.178 120.744 120.570 -0.005 0.000 2.307 105 I HA 0.160 4.328 4.170 -0.004 0.000 0.289 105 I C 1.247 177.360 176.117 -0.007 0.000 1.021 105 I CA 0.173 61.469 61.300 -0.006 0.000 1.224 105 I CB 1.450 39.445 38.000 -0.009 0.000 1.376 105 I HN -0.076 nan 8.210 nan 0.000 0.470 106 K N 2.562 122.959 120.400 -0.005 0.000 2.296 106 K HA 0.074 4.392 4.320 -0.004 0.000 0.200 106 K C 0.676 177.272 176.600 -0.007 0.000 1.048 106 K CA 0.323 56.607 56.287 -0.005 0.000 0.966 106 K CB -0.084 32.414 32.500 -0.004 0.000 0.754 106 K HN 0.692 nan 8.250 nan 0.000 0.466 107 S N -0.878 114.816 115.700 -0.009 0.000 2.693 107 S HA 0.360 4.828 4.470 -0.004 0.000 0.276 107 S C 0.201 174.792 174.600 -0.014 0.000 1.192 107 S CA -0.935 57.258 58.200 -0.011 0.000 0.994 107 S CB 1.453 64.645 63.200 -0.013 0.000 1.012 107 S HN -0.013 nan 8.310 nan 0.000 0.550 108 T N 1.931 116.476 114.554 -0.015 0.000 2.910 108 T HA 0.601 4.948 4.350 -0.004 0.000 0.293 108 T C 0.182 174.866 174.700 -0.026 0.000 1.015 108 T CA -0.327 61.763 62.100 -0.017 0.000 1.094 108 T CB -0.212 68.647 68.868 -0.015 0.000 0.968 108 T HN 0.725 nan 8.240 nan 0.000 0.521 109 I N -1.301 119.252 120.570 -0.028 0.000 3.263 109 I HA 0.540 4.708 4.170 -0.004 0.000 0.314 109 I C -0.479 175.611 176.117 -0.046 0.000 1.269 109 I CA -1.027 60.242 61.300 -0.051 0.000 0.942 109 I CB 2.015 39.982 38.000 -0.056 0.000 1.305 109 I HN 0.276 nan 8.210 nan 0.000 0.474 110 D N 0.176 120.515 120.400 -0.102 0.000 2.197 110 D HA 0.159 4.796 4.640 -0.004 0.000 0.212 110 D C -0.608 175.741 176.300 0.082 0.000 0.963 110 D CA 2.192 56.164 54.000 -0.048 0.000 0.864 110 D CB 0.238 40.936 40.800 -0.169 0.000 1.009 110 D HN 0.648 nan 8.370 nan 0.000 0.479 111 Y N -2.406 117.883 120.300 -0.019 0.000 2.927 111 Y HA 0.394 4.936 4.550 -0.013 0.000 0.392 111 Y C -2.269 173.623 175.900 -0.014 0.000 1.159 111 Y CA -1.349 56.736 58.100 -0.024 0.000 1.220 111 Y CB 0.323 38.769 38.460 -0.024 0.000 1.506 111 Y HN -0.275 nan 8.280 nan 0.000 0.481 112 L N 1.764 123.125 121.223 0.229 0.000 2.386 112 L HA 0.989 5.327 4.340 -0.004 0.000 0.271 112 L C 0.154 177.170 176.870 0.242 0.000 0.993 112 L CA -0.495 54.437 54.840 0.153 0.000 0.819 112 L CB 1.947 44.045 42.059 0.066 0.000 1.294 112 L HN 1.166 nan 8.230 nan 0.000 0.414 113 G N 1.201 110.136 108.800 0.225 0.000 2.634 113 G HA2 0.619 4.577 3.960 -0.004 0.000 0.309 113 G HA3 0.619 4.577 3.960 -0.004 0.000 0.309 113 G C -1.481 173.499 174.900 0.134 0.000 1.299 113 G CA -0.252 44.954 45.100 0.178 0.000 0.798 113 G HN 0.527 nan 8.290 nan 0.000 0.490 114 V N -2.194 117.787 119.914 0.112 0.000 2.864 114 V HA 0.864 4.982 4.120 -0.004 0.000 0.314 114 V C -1.599 174.554 176.094 0.099 0.000 1.073 114 V CA -0.879 61.477 62.300 0.093 0.000 0.956 114 V CB 2.162 34.028 31.823 0.071 0.000 1.023 114 V HN 0.722 nan 8.190 nan 0.000 0.435 115 D N 2.897 123.357 120.400 0.099 0.000 2.476 115 D HA 0.535 5.173 4.640 -0.004 0.000 0.251 115 D C -0.803 175.570 176.300 0.123 0.000 1.291 115 D CA -0.235 53.834 54.000 0.114 0.000 0.939 115 D CB 1.404 42.274 40.800 0.118 0.000 1.221 115 D HN 0.940 nan 8.370 nan 0.000 0.567 116 I N 0.202 120.853 120.570 0.135 0.000 2.646 116 I HA 0.732 4.900 4.170 -0.004 0.000 0.299 116 I C -1.408 174.845 176.117 0.227 0.000 1.036 116 I CA -1.145 60.244 61.300 0.149 0.000 1.074 116 I CB 2.166 40.221 38.000 0.092 0.000 1.258 116 I HN 0.132 nan 8.210 nan 0.000 0.430 117 F N 5.506 125.494 119.950 0.064 0.000 2.493 117 F HA 0.701 5.225 4.527 -0.005 0.000 0.329 117 F C -0.898 174.924 175.800 0.037 0.000 1.126 117 F CA -0.439 57.601 58.000 0.067 0.000 0.937 117 F CB 1.271 40.283 39.000 0.021 0.000 1.146 117 F HN 0.439 nan 8.300 nan 0.000 0.442 118 R N 5.630 125.709 120.500 -0.701 0.000 2.502 118 R HA 0.292 4.630 4.340 -0.004 0.000 0.300 118 R C -1.073 174.834 176.300 -0.656 0.000 0.984 118 R CA -0.746 55.032 56.100 -0.536 0.000 0.882 118 R CB 2.061 32.235 30.300 -0.210 0.000 1.180 118 R HN 0.799 nan 8.270 nan 0.000 0.444 119 Q N 1.351 120.826 119.800 -0.541 0.000 2.221 119 Q HA 0.374 4.712 4.340 -0.004 0.000 0.242 119 Q C 0.097 176.012 176.000 -0.142 0.000 0.940 119 Q CA -0.830 54.777 55.803 -0.327 0.000 0.896 119 Q CB 1.945 30.569 28.738 -0.190 0.000 1.226 119 Q HN 0.258 nan 8.270 nan 0.000 0.463 120 R N 1.962 122.422 120.500 -0.067 0.000 2.502 120 R HA -0.047 4.291 4.340 -0.004 0.000 0.292 120 R C -0.666 175.624 176.300 -0.017 0.000 0.998 120 R CA 0.598 56.688 56.100 -0.016 0.000 1.056 120 R CB -0.012 30.303 30.300 0.025 0.000 0.939 120 R HN 0.757 nan 8.270 nan 0.000 0.411 121 N N 0.000 118.693 118.700 -0.012 0.000 1.763 121 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 121 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 121 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 121 N HN 0.000 nan 8.380 nan 0.000 0.667