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 1ogz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNTPEHMTAV VQRYVAALNA GDLDGIVALF ADDATVEDAV GSEPRSGTAA DATA SEQUENCE IREFYANSLK LPLAVELTQE VRAVANEAAF AFIVSFEYQG RKTVVAPIDH DATA SEQUENCE FRFNGAGKVV SMRALFGEKN IHAGA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.235 176.300 -0.109 0.000 1.140 1 M CA 0.000 55.257 55.300 -0.072 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 2 N N 1.171 119.838 118.700 -0.056 0.000 2.483 2 N HA 0.690 5.430 4.740 -0.000 0.000 0.267 2 N C -1.690 173.794 175.510 -0.044 0.000 0.998 2 N CA 0.179 53.213 53.050 -0.027 0.000 0.918 2 N CB 1.826 40.329 38.487 0.026 0.000 1.215 2 N HN 0.841 nan 8.380 nan 0.000 0.500 3 T N 0.742 115.278 114.554 -0.030 0.000 2.930 3 T HA 0.514 4.863 4.350 -0.000 0.000 0.290 3 T C -2.044 172.605 174.700 -0.086 0.000 1.052 3 T CA -1.968 60.103 62.100 -0.048 0.000 1.017 3 T CB 1.900 70.751 68.868 -0.028 0.000 1.137 3 T HN 0.092 nan 8.240 nan 0.000 0.511 4 P HA -0.126 nan 4.420 nan 0.000 0.216 4 P C 1.416 178.654 177.300 -0.104 0.000 1.150 4 P CA 1.138 64.173 63.100 -0.110 0.000 0.843 4 P CB 0.149 31.807 31.700 -0.070 0.000 0.787 5 E N -1.081 119.084 120.200 -0.058 0.000 2.077 5 E HA -0.287 4.063 4.350 -0.000 0.000 0.193 5 E C 2.042 178.622 176.600 -0.034 0.000 0.989 5 E CA 1.105 57.481 56.400 -0.040 0.000 0.800 5 E CB -0.422 29.269 29.700 -0.015 0.000 0.746 5 E HN 0.263 nan 8.360 nan 0.000 0.452 6 H N 0.053 119.050 119.070 -0.123 0.000 2.389 6 H HA -0.004 4.552 4.556 -0.000 0.000 0.299 6 H C 1.954 177.180 175.328 -0.171 0.000 1.081 6 H CA 2.101 58.077 56.048 -0.119 0.000 1.345 6 H CB -0.042 29.651 29.762 -0.115 0.000 1.393 6 H HN 0.170 nan 8.280 nan 0.000 0.520 7 M N -0.787 118.538 119.600 -0.459 0.000 2.200 7 M HA -0.104 4.375 4.480 -0.000 0.000 0.265 7 M C 2.064 178.179 176.300 -0.308 0.000 1.066 7 M CA 1.751 56.656 55.300 -0.658 0.000 1.127 7 M CB -0.006 32.129 32.600 -0.775 0.000 1.379 7 M HN 0.236 nan 8.290 nan 0.000 0.420 8 T N 0.978 115.394 114.554 -0.231 0.000 2.777 8 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 8 T C 1.969 176.567 174.700 -0.170 0.000 1.040 8 T CA 1.488 63.480 62.100 -0.180 0.000 1.141 8 T CB -0.278 68.515 68.868 -0.124 0.000 0.868 8 T HN 0.480 nan 8.240 nan 0.000 0.444 9 A N 1.000 123.731 122.820 -0.147 0.000 1.933 9 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 9 A C 2.554 180.070 177.584 -0.114 0.000 1.175 9 A CA 1.225 53.198 52.037 -0.107 0.000 0.628 9 A CB -0.954 18.012 19.000 -0.057 0.000 0.814 9 A HN 0.359 nan 8.150 nan 0.000 0.444 10 V N -0.366 119.456 119.914 -0.154 0.000 2.407 10 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 10 V C 2.542 178.623 176.094 -0.022 0.000 1.055 10 V CA 1.863 64.125 62.300 -0.063 0.000 1.049 10 V CB -0.661 31.191 31.823 0.049 0.000 0.662 10 V HN 0.375 nan 8.190 nan 0.000 0.455 11 V N -0.199 119.628 119.914 -0.144 0.000 2.407 11 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 11 V C 2.441 178.356 176.094 -0.299 0.000 1.055 11 V CA 1.988 64.029 62.300 -0.432 0.000 1.049 11 V CB -0.705 30.616 31.823 -0.836 0.000 0.662 11 V HN 0.610 nan 8.190 nan 0.000 0.455 12 Q N -0.436 119.244 119.800 -0.200 0.000 2.119 12 Q HA -0.147 4.193 4.340 -0.000 0.000 0.201 12 Q C 2.463 178.424 176.000 -0.064 0.000 0.972 12 Q CA 1.212 56.937 55.803 -0.130 0.000 0.847 12 Q CB -0.203 28.475 28.738 -0.101 0.000 0.903 12 Q HN 0.589 nan 8.270 nan 0.000 0.433 13 R N -0.277 120.203 120.500 -0.033 0.000 2.075 13 R HA -0.164 4.176 4.340 -0.000 0.000 0.232 13 R C 2.135 178.452 176.300 0.029 0.000 1.126 13 R CA 1.378 57.476 56.100 -0.004 0.000 0.963 13 R CB -0.394 29.909 30.300 0.004 0.000 0.858 13 R HN 0.259 nan 8.270 nan 0.000 0.435 14 Y N 1.459 121.707 120.300 -0.086 0.000 2.097 14 Y HA -0.277 4.273 4.550 -0.000 0.000 0.282 14 Y C 2.129 177.993 175.900 -0.061 0.000 1.152 14 Y CA 1.516 59.583 58.100 -0.054 0.000 1.136 14 Y CB -0.470 38.005 38.460 0.026 0.000 0.975 14 Y HN -0.237 nan 8.280 nan 0.000 0.498 15 V N 0.327 120.200 119.914 -0.068 0.000 2.343 15 V HA -0.329 3.791 4.120 -0.000 0.000 0.247 15 V C 2.631 178.666 176.094 -0.099 0.000 1.051 15 V CA 1.898 64.121 62.300 -0.129 0.000 1.036 15 V CB -1.566 30.205 31.823 -0.087 0.000 0.654 15 V HN 0.576 nan 8.190 nan 0.000 0.451 16 A N -0.343 122.435 122.820 -0.070 0.000 1.968 16 A HA 0.043 4.362 4.320 -0.000 0.000 0.217 16 A C 2.376 179.922 177.584 -0.064 0.000 1.169 16 A CA 1.658 53.665 52.037 -0.051 0.000 0.638 16 A CB -0.549 18.430 19.000 -0.035 0.000 0.812 16 A HN 0.542 nan 8.150 nan 0.000 0.446 17 A N -0.379 122.388 122.820 -0.089 0.000 1.898 17 A HA 0.045 4.365 4.320 -0.000 0.000 0.216 17 A C 1.953 179.461 177.584 -0.126 0.000 1.181 17 A CA 1.380 53.358 52.037 -0.098 0.000 0.620 17 A CB -0.410 18.529 19.000 -0.101 0.000 0.819 17 A HN 0.358 nan 8.150 nan 0.000 0.442 18 L N 0.595 121.705 121.223 -0.189 0.000 2.046 18 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 18 L C 2.111 178.938 176.870 -0.072 0.000 1.077 18 L CA 1.548 56.295 54.840 -0.154 0.000 0.747 18 L CB -1.752 40.196 42.059 -0.185 0.000 0.896 18 L HN 0.418 nan 8.230 nan 0.000 0.432 19 N N 0.074 118.741 118.700 -0.055 0.000 2.166 19 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 19 N C 1.616 177.114 175.510 -0.019 0.000 1.019 19 N CA 1.509 54.548 53.050 -0.019 0.000 0.856 19 N CB 0.131 38.612 38.487 -0.011 0.000 0.993 19 N HN 0.313 nan 8.380 nan 0.000 0.426 20 A N -0.129 122.673 122.820 -0.031 0.000 2.251 20 A HA 0.357 4.677 4.320 -0.000 0.000 0.209 20 A C 1.362 178.931 177.584 -0.026 0.000 1.187 20 A CA 0.749 52.773 52.037 -0.023 0.000 0.823 20 A CB -0.294 18.691 19.000 -0.024 0.000 0.846 20 A HN 0.302 nan 8.150 nan 0.000 0.486 21 G N 0.243 109.021 108.800 -0.036 0.000 2.249 21 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.273 21 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.273 21 G C -0.089 174.790 174.900 -0.036 0.000 1.036 21 G CA 0.469 45.548 45.100 -0.035 0.000 0.824 21 G HN 0.600 nan 8.290 nan 0.000 0.504 22 D N -0.068 120.305 120.400 -0.046 0.000 2.483 22 D HA 0.369 5.009 4.640 -0.000 0.000 0.220 22 D C 1.537 177.806 176.300 -0.051 0.000 1.173 22 D CA -0.680 53.296 54.000 -0.040 0.000 0.964 22 D CB 0.333 41.111 40.800 -0.037 0.000 1.046 22 D HN 0.057 nan 8.370 nan 0.000 0.517 23 L N 3.332 124.532 121.223 -0.038 0.000 2.093 23 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 23 L C 1.446 178.301 176.870 -0.025 0.000 1.085 23 L CA 1.662 56.481 54.840 -0.035 0.000 0.755 23 L CB -0.200 41.853 42.059 -0.011 0.000 0.904 23 L HN 0.320 nan 8.230 nan 0.000 0.435 24 D N -0.680 119.713 120.400 -0.012 0.000 2.144 24 D HA -0.115 4.525 4.640 -0.000 0.000 0.200 24 D C 2.065 178.367 176.300 0.002 0.000 0.978 24 D CA 1.340 55.340 54.000 -0.000 0.000 0.833 24 D CB -0.277 40.524 40.800 0.002 0.000 0.961 24 D HN 0.487 nan 8.370 nan 0.000 0.470 25 G N 0.871 109.665 108.800 -0.010 0.000 2.422 25 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.218 25 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.218 25 G C 1.810 176.711 174.900 0.001 0.000 1.146 25 G CA 0.283 45.379 45.100 -0.007 0.000 0.769 25 G HN 0.255 nan 8.290 nan 0.000 0.547 26 I N 0.325 120.878 120.570 -0.029 0.000 2.193 26 I HA -0.119 4.051 4.170 -0.000 0.000 0.240 26 I C 2.751 178.940 176.117 0.120 0.000 1.084 26 I CA 0.521 61.809 61.300 -0.021 0.000 1.365 26 I CB -0.397 37.435 38.000 -0.280 0.000 1.064 26 I HN 0.002 nan 8.210 nan 0.000 0.410 27 V N 1.377 121.330 119.914 0.065 0.000 2.407 27 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 27 V C 2.696 178.904 176.094 0.191 0.000 1.055 27 V CA 1.836 64.220 62.300 0.141 0.000 1.049 27 V CB -1.173 30.679 31.823 0.048 0.000 0.662 27 V HN 0.505 nan 8.190 nan 0.000 0.455 28 A N -0.381 122.499 122.820 0.099 0.000 2.131 28 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 28 A C 2.028 179.637 177.584 0.041 0.000 1.158 28 A CA 1.417 53.492 52.037 0.064 0.000 0.665 28 A CB -0.436 18.585 19.000 0.035 0.000 0.795 28 A HN 0.435 nan 8.150 nan 0.000 0.460 29 L N -1.740 119.498 121.223 0.026 0.000 2.313 29 L HA 0.176 4.516 4.340 -0.000 0.000 0.214 29 L C 0.270 176.920 176.870 -0.367 0.000 1.119 29 L CA 0.919 55.649 54.840 -0.182 0.000 0.809 29 L CB -0.746 41.126 42.059 -0.311 0.000 0.933 29 L HN 0.308 nan 8.230 nan 0.000 0.449 30 F N -0.610 119.241 119.950 -0.165 0.000 2.377 30 F HA 0.539 5.066 4.527 -0.000 0.000 0.328 30 F C 0.943 176.678 175.800 -0.109 0.000 1.094 30 F CA -1.053 56.842 58.000 -0.176 0.000 1.093 30 F CB 0.326 39.253 39.000 -0.123 0.000 1.214 30 F HN -0.165 nan 8.300 nan 0.000 0.518 31 A N 1.369 124.231 122.820 0.070 0.000 2.351 31 A HA 0.171 4.490 4.320 -0.000 0.000 0.257 31 A C 1.263 178.891 177.584 0.073 0.000 1.087 31 A CA -0.164 51.899 52.037 0.042 0.000 0.798 31 A CB 0.030 19.038 19.000 0.013 0.000 1.033 31 A HN 0.858 nan 8.150 nan 0.000 0.488 32 D N 0.793 121.221 120.400 0.046 0.000 2.221 32 D HA -0.201 4.439 4.640 -0.000 0.000 0.204 32 D C 0.323 176.640 176.300 0.029 0.000 0.982 32 D CA 1.576 55.598 54.000 0.037 0.000 0.857 32 D CB -0.132 40.683 40.800 0.025 0.000 0.934 32 D HN 0.657 nan 8.370 nan 0.000 0.475 33 D N 0.082 120.499 120.400 0.029 0.000 2.559 33 D HA 0.309 4.949 4.640 -0.000 0.000 0.234 33 D C 0.356 176.672 176.300 0.027 0.000 1.226 33 D CA -0.560 53.453 54.000 0.021 0.000 0.830 33 D CB 0.044 40.854 40.800 0.016 0.000 1.028 33 D HN 0.202 nan 8.370 nan 0.000 0.492 34 A N 0.816 123.666 122.820 0.049 0.000 2.327 34 A HA 0.543 4.863 4.320 -0.000 0.000 0.255 34 A C 0.613 178.219 177.584 0.038 0.000 1.099 34 A CA -0.029 52.055 52.037 0.078 0.000 0.801 34 A CB 0.294 19.425 19.000 0.218 0.000 1.062 34 A HN 0.381 nan 8.150 nan 0.000 0.496 35 T N -2.329 112.256 114.554 0.051 0.000 2.876 35 T HA 0.612 4.961 4.350 -0.000 0.000 0.289 35 T C -0.971 173.739 174.700 0.017 0.000 1.014 35 T CA -0.647 61.457 62.100 0.006 0.000 0.986 35 T CB 1.258 70.130 68.868 0.006 0.000 1.021 35 T HN 0.695 nan 8.240 nan 0.000 0.458 36 V N 2.483 122.357 119.914 -0.068 0.000 2.483 36 V HA 0.477 4.597 4.120 -0.000 0.000 0.297 36 V C -0.136 175.846 176.094 -0.186 0.000 1.027 36 V CA -0.685 61.564 62.300 -0.084 0.000 0.855 36 V CB 1.519 33.234 31.823 -0.181 0.000 0.995 36 V HN 1.071 nan 8.190 nan 0.000 0.424 37 E N 2.817 122.961 120.200 -0.094 0.000 2.261 37 E HA 0.147 4.497 4.350 -0.000 0.000 0.239 37 E C 0.735 177.267 176.600 -0.114 0.000 0.991 37 E CA -0.237 56.091 56.400 -0.119 0.000 0.847 37 E CB 0.648 30.331 29.700 -0.029 0.000 1.223 37 E HN 0.840 nan 8.360 nan 0.000 0.446 38 D N 3.456 123.647 120.400 -0.348 0.000 2.191 38 D HA -0.219 4.420 4.640 -0.000 0.000 0.190 38 D C -0.145 176.232 176.300 0.128 0.000 1.007 38 D CA 1.798 55.658 54.000 -0.234 0.000 0.865 38 D CB 0.274 40.736 40.800 -0.564 0.000 0.929 38 D HN 0.315 nan 8.370 nan 0.000 0.447 39 A N -0.371 122.454 122.820 0.008 0.000 2.408 39 A HA 0.564 4.883 4.320 -0.000 0.000 0.295 39 A C -0.414 177.119 177.584 -0.086 0.000 1.040 39 A CA -0.713 51.301 52.037 -0.039 0.000 0.707 39 A CB 1.665 20.567 19.000 -0.164 0.000 1.235 39 A HN 0.056 nan 8.150 nan 0.000 0.418 40 V N 1.899 121.768 119.914 -0.075 0.000 3.230 40 V HA 0.305 4.425 4.120 -0.000 0.000 0.302 40 V C 1.865 177.906 176.094 -0.088 0.000 1.158 40 V CA 2.063 64.324 62.300 -0.065 0.000 1.279 40 V CB 0.313 32.103 31.823 -0.056 0.000 0.983 40 V HN 2.345 nan 8.190 nan 0.000 0.506 41 G N 2.307 111.066 108.800 -0.068 0.000 2.579 41 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.222 41 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.222 41 G C 0.702 175.562 174.900 -0.066 0.000 1.201 41 G CA 0.486 45.546 45.100 -0.067 0.000 0.710 41 G HN 1.089 nan 8.290 nan 0.000 0.516 42 S N 1.350 117.004 115.700 -0.078 0.000 2.596 42 S HA 0.435 4.905 4.470 -0.000 0.000 0.260 42 S C 0.317 174.871 174.600 -0.077 0.000 1.336 42 S CA 0.095 58.248 58.200 -0.079 0.000 0.993 42 S CB 0.367 63.510 63.200 -0.095 0.000 0.923 42 S HN 0.393 nan 8.310 nan 0.000 0.567 43 E N 3.238 123.392 120.200 -0.076 0.000 2.217 43 E HA 0.221 4.571 4.350 -0.000 0.000 0.279 43 E C -2.115 174.428 176.600 -0.096 0.000 1.068 43 E CA -2.068 54.289 56.400 -0.071 0.000 0.882 43 E CB -0.086 29.579 29.700 -0.060 0.000 1.039 43 E HN 0.451 nan 8.360 nan 0.000 0.418 44 P HA 0.022 nan 4.420 nan 0.000 0.266 44 P C -0.140 177.097 177.300 -0.106 0.000 1.215 44 P CA -0.149 62.889 63.100 -0.102 0.000 0.763 44 P CB 0.520 32.184 31.700 -0.061 0.000 0.806 45 R N 1.811 122.218 120.500 -0.155 0.000 2.590 45 R HA 0.329 4.669 4.340 -0.000 0.000 0.274 45 R C 0.567 176.812 176.300 -0.093 0.000 1.061 45 R CA -0.046 55.976 56.100 -0.128 0.000 1.081 45 R CB -0.022 30.175 30.300 -0.172 0.000 0.984 45 R HN 0.443 nan 8.270 nan 0.000 0.448 46 S N -0.048 115.615 115.700 -0.062 0.000 2.542 46 S HA 0.702 5.172 4.470 -0.000 0.000 0.293 46 S C -0.572 174.008 174.600 -0.034 0.000 1.089 46 S CA 0.336 58.511 58.200 -0.043 0.000 0.961 46 S CB 1.501 64.685 63.200 -0.028 0.000 1.062 46 S HN 0.977 nan 8.310 nan 0.000 0.483 47 G N 2.556 111.341 108.800 -0.026 0.000 2.692 47 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.686 47 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.686 47 G C 0.448 175.333 174.900 -0.025 0.000 1.243 47 G CA -0.155 44.936 45.100 -0.016 0.000 0.782 47 G HN 0.871 nan 8.290 nan 0.000 0.625 48 T N 1.356 115.904 114.554 -0.010 0.000 2.624 48 T HA -0.088 4.261 4.350 -0.000 0.000 0.268 48 T C 2.950 177.645 174.700 -0.008 0.000 1.041 48 T CA 3.301 65.396 62.100 -0.009 0.000 1.159 48 T CB -0.527 68.347 68.868 0.010 0.000 0.863 48 T HN 1.762 nan 8.240 nan 0.000 0.434 49 A N 1.500 124.319 122.820 -0.002 0.000 1.883 49 A HA 0.076 4.396 4.320 -0.000 0.000 0.217 49 A C 2.683 180.269 177.584 0.004 0.000 1.186 49 A CA 2.114 54.153 52.037 0.003 0.000 0.624 49 A CB -1.230 17.771 19.000 0.001 0.000 0.822 49 A HN 0.547 nan 8.150 nan 0.000 0.444 50 A N -0.202 122.614 122.820 -0.007 0.000 1.902 50 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 50 A C 2.143 179.731 177.584 0.006 0.000 1.181 50 A CA 1.511 53.544 52.037 -0.007 0.000 0.623 50 A CB -0.619 18.364 19.000 -0.029 0.000 0.818 50 A HN 0.504 nan 8.150 nan 0.000 0.443 51 I N -1.092 119.462 120.570 -0.026 0.000 2.179 51 I HA -0.260 3.909 4.170 -0.000 0.000 0.242 51 I C 2.756 178.939 176.117 0.111 0.000 1.088 51 I CA 1.715 62.997 61.300 -0.029 0.000 1.357 51 I CB -0.343 37.525 38.000 -0.220 0.000 1.051 51 I HN 0.350 nan 8.210 nan 0.000 0.409 52 R N 0.947 121.488 120.500 0.068 0.000 2.096 52 R HA -0.232 4.108 4.340 -0.000 0.000 0.235 52 R C 2.249 178.597 176.300 0.081 0.000 1.127 52 R CA 1.846 58.003 56.100 0.094 0.000 0.968 52 R CB -0.170 30.156 30.300 0.043 0.000 0.861 52 R HN 0.414 nan 8.270 nan 0.000 0.440 53 E N -0.411 119.823 120.200 0.057 0.000 2.077 53 E HA -0.227 4.122 4.350 -0.000 0.000 0.193 53 E C 1.739 178.361 176.600 0.035 0.000 0.989 53 E CA 1.215 57.638 56.400 0.038 0.000 0.800 53 E CB -0.262 29.458 29.700 0.033 0.000 0.746 53 E HN 0.324 nan 8.360 nan 0.000 0.452 54 F N 0.602 120.494 119.950 -0.097 0.000 2.069 54 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 54 F C 1.712 177.391 175.800 -0.202 0.000 1.113 54 F CA 1.621 59.509 58.000 -0.186 0.000 1.214 54 F CB -0.784 38.032 39.000 -0.306 0.000 0.978 54 F HN 0.071 nan 8.300 nan 0.000 0.474 55 Y N 0.449 120.525 120.300 -0.373 0.000 2.274 55 Y HA -0.061 4.489 4.550 -0.000 0.000 0.290 55 Y C 2.640 178.367 175.900 -0.288 0.000 1.145 55 Y CA 1.182 59.029 58.100 -0.423 0.000 1.203 55 Y CB -1.307 37.050 38.460 -0.171 0.000 0.984 55 Y HN 0.199 nan 8.280 nan 0.000 0.533 56 A N 0.277 123.068 122.820 -0.049 0.000 1.902 56 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 56 A C 2.019 179.542 177.584 -0.101 0.000 1.181 56 A CA 2.062 54.069 52.037 -0.050 0.000 0.623 56 A CB -0.894 18.093 19.000 -0.022 0.000 0.818 56 A HN 0.606 nan 8.150 nan 0.000 0.443 57 N N -0.234 118.379 118.700 -0.146 0.000 2.331 57 N HA -0.067 4.673 4.740 -0.000 0.000 0.180 57 N C 1.548 176.928 175.510 -0.216 0.000 1.019 57 N CA 0.990 53.951 53.050 -0.149 0.000 0.881 57 N CB -0.044 38.378 38.487 -0.109 0.000 0.972 57 N HN 0.403 nan 8.380 nan 0.000 0.435 58 S N 0.704 116.200 115.700 -0.340 0.000 2.481 58 S HA 0.082 4.552 4.470 -0.000 0.000 0.231 58 S C 1.503 175.971 174.600 -0.220 0.000 0.996 58 S CA 0.540 58.530 58.200 -0.350 0.000 0.942 58 S CB 0.115 62.991 63.200 -0.541 0.000 0.768 58 S HN 0.285 nan 8.310 nan 0.000 0.520 59 L N 0.292 121.421 121.223 -0.157 0.000 2.667 59 L HA 0.253 4.593 4.340 -0.000 0.000 0.232 59 L C 1.741 178.561 176.870 -0.083 0.000 1.138 59 L CA 0.001 54.782 54.840 -0.098 0.000 0.921 59 L CB 0.048 42.069 42.059 -0.062 0.000 1.180 59 L HN 0.029 nan 8.230 nan 0.000 0.487 60 K N 0.642 120.979 120.400 -0.104 0.000 2.063 60 K HA -0.018 4.301 4.320 -0.000 0.000 0.208 60 K C 0.604 177.171 176.600 -0.055 0.000 1.048 60 K CA 1.191 57.432 56.287 -0.076 0.000 0.928 60 K CB -0.080 32.364 32.500 -0.094 0.000 0.713 60 K HN 0.158 nan 8.250 nan 0.000 0.442 61 L N 0.986 122.159 121.223 -0.083 0.000 2.344 61 L HA 0.327 4.667 4.340 -0.000 0.000 0.272 61 L C -2.237 174.630 176.870 -0.005 0.000 1.035 61 L CA -2.457 52.366 54.840 -0.028 0.000 0.807 61 L CB 1.329 43.357 42.059 -0.052 0.000 1.237 61 L HN -0.134 nan 8.230 nan 0.000 0.442 62 P HA 0.190 nan 4.420 nan 0.000 0.271 62 P C -1.055 176.292 177.300 0.078 0.000 1.233 62 P CA 0.168 63.297 63.100 0.048 0.000 0.764 62 P CB 0.437 32.172 31.700 0.058 0.000 0.825 63 L N 2.542 123.797 121.223 0.054 0.000 2.325 63 L HA 0.743 5.083 4.340 -0.000 0.000 0.278 63 L C 0.279 177.195 176.870 0.076 0.000 1.023 63 L CA -0.958 53.933 54.840 0.085 0.000 0.811 63 L CB 1.842 43.931 42.059 0.051 0.000 1.249 63 L HN 0.269 nan 8.230 nan 0.000 0.431 64 A N 3.247 126.128 122.820 0.100 0.000 2.285 64 A HA 0.651 4.971 4.320 -0.000 0.000 0.310 64 A C -0.810 176.832 177.584 0.098 0.000 1.266 64 A CA -0.521 51.562 52.037 0.078 0.000 0.832 64 A CB 1.354 20.393 19.000 0.066 0.000 1.163 64 A HN 0.508 nan 8.150 nan 0.000 0.499 65 V N 2.628 122.601 119.914 0.098 0.000 2.735 65 V HA 0.944 5.064 4.120 -0.000 0.000 0.310 65 V C -0.844 175.333 176.094 0.139 0.000 1.061 65 V CA -0.382 62.011 62.300 0.155 0.000 0.913 65 V CB 1.772 33.720 31.823 0.208 0.000 1.005 65 V HN 1.073 nan 8.190 nan 0.000 0.428 66 E N 5.288 125.600 120.200 0.187 0.000 2.390 66 E HA 0.566 4.916 4.350 -0.000 0.000 0.277 66 E C -1.572 175.159 176.600 0.218 0.000 0.939 66 E CA -1.111 55.377 56.400 0.147 0.000 0.769 66 E CB 2.145 31.899 29.700 0.091 0.000 1.251 66 E HN 0.704 nan 8.360 nan 0.000 0.450 67 L N 1.711 123.029 121.223 0.158 0.000 2.397 67 L HA 0.238 4.578 4.340 -0.000 0.000 0.271 67 L C 1.024 177.983 176.870 0.148 0.000 1.148 67 L CA 0.100 55.053 54.840 0.188 0.000 0.825 67 L CB 0.892 43.002 42.059 0.085 0.000 1.117 67 L HN 0.943 nan 8.230 nan 0.000 0.456 68 T N -1.563 113.090 114.554 0.166 0.000 3.054 68 T HA 0.268 4.618 4.350 -0.000 0.000 0.255 68 T C 0.475 175.226 174.700 0.084 0.000 1.035 68 T CA -0.157 62.006 62.100 0.104 0.000 0.941 68 T CB 0.472 69.393 68.868 0.089 0.000 1.026 68 T HN 0.607 nan 8.240 nan 0.000 0.533 69 Q N 0.635 120.496 119.800 0.100 0.000 2.648 69 Q HA 0.298 4.638 4.340 -0.000 0.000 0.300 69 Q C -1.341 174.702 176.000 0.071 0.000 0.954 69 Q CA -1.088 54.761 55.803 0.076 0.000 0.757 69 Q CB 2.073 30.859 28.738 0.079 0.000 1.482 69 Q HN 0.583 nan 8.270 nan 0.000 0.437 70 E N 0.209 120.439 120.200 0.049 0.000 2.404 70 E HA 0.250 4.600 4.350 -0.000 0.000 0.261 70 E C -0.529 176.098 176.600 0.045 0.000 1.074 70 E CA -0.337 56.082 56.400 0.032 0.000 0.917 70 E CB 0.643 30.355 29.700 0.020 0.000 0.965 70 E HN 0.148 nan 8.360 nan 0.000 0.433 71 V N 2.287 122.211 119.914 0.016 0.000 2.775 71 V HA 0.151 4.270 4.120 -0.000 0.000 0.299 71 V C 0.209 176.315 176.094 0.020 0.000 1.062 71 V CA -0.377 61.935 62.300 0.020 0.000 1.063 71 V CB 0.894 32.673 31.823 -0.073 0.000 0.994 71 V HN 0.587 nan 8.190 nan 0.000 0.483 72 R N 3.022 123.550 120.500 0.045 0.000 2.239 72 R HA 0.672 5.011 4.340 -0.000 0.000 0.332 72 R C -0.373 175.933 176.300 0.009 0.000 0.988 72 R CA 0.020 56.139 56.100 0.031 0.000 0.859 72 R CB 1.352 31.684 30.300 0.054 0.000 1.148 72 R HN 0.869 nan 8.270 nan 0.000 0.482 73 A N 2.055 124.861 122.820 -0.024 0.000 2.330 73 A HA 0.758 5.077 4.320 -0.000 0.000 0.313 73 A C -1.223 176.333 177.584 -0.047 0.000 1.124 73 A CA -0.799 51.203 52.037 -0.059 0.000 0.774 73 A CB 1.520 20.450 19.000 -0.116 0.000 1.198 73 A HN 0.469 nan 8.150 nan 0.000 0.465 74 V N 2.096 121.987 119.914 -0.038 0.000 2.924 74 V HA 0.603 4.723 4.120 -0.000 0.000 0.300 74 V C 0.151 176.238 176.094 -0.012 0.000 1.227 74 V CA 0.348 62.636 62.300 -0.020 0.000 0.954 74 V CB 1.409 33.236 31.823 0.006 0.000 1.055 74 V HN 2.690 nan 8.190 nan 0.000 0.429 75 A N 5.382 128.193 122.820 -0.015 0.000 1.702 75 A HA -0.165 4.154 4.320 -0.000 0.000 0.229 75 A C 0.892 178.484 177.584 0.014 0.000 1.240 75 A CA 1.576 53.613 52.037 -0.000 0.000 0.725 75 A CB -1.770 17.241 19.000 0.018 0.000 1.188 75 A HN 2.167 nan 8.150 nan 0.000 0.251 76 N N -0.910 117.784 118.700 -0.010 0.000 2.713 76 N HA -0.199 4.541 4.740 -0.000 0.000 0.251 76 N C -0.165 175.403 175.510 0.096 0.000 1.117 76 N CA 2.214 55.288 53.050 0.041 0.000 0.770 76 N CB -0.798 37.743 38.487 0.091 0.000 1.137 76 N HN 1.010 nan 8.380 nan 0.000 0.566 77 E N -1.129 119.088 120.200 0.027 0.000 2.383 77 E HA 0.806 5.156 4.350 -0.000 0.000 0.275 77 E C -1.089 175.498 176.600 -0.022 0.000 0.918 77 E CA -0.725 55.700 56.400 0.042 0.000 0.764 77 E CB 2.176 31.933 29.700 0.094 0.000 1.252 77 E HN 0.164 nan 8.360 nan 0.000 0.449 78 A N 1.054 123.856 122.820 -0.030 0.000 2.520 78 A HA 0.865 5.185 4.320 -0.000 0.000 0.298 78 A C -1.626 175.952 177.584 -0.010 0.000 1.051 78 A CA -0.368 51.669 52.037 0.000 0.000 0.690 78 A CB 1.800 20.824 19.000 0.040 0.000 1.281 78 A HN 0.551 nan 8.150 nan 0.000 0.402 79 A N 1.054 123.923 122.820 0.080 0.000 2.449 79 A HA 0.958 5.278 4.320 -0.000 0.000 0.302 79 A C -1.012 176.684 177.584 0.187 0.000 1.048 79 A CA -0.523 51.558 52.037 0.073 0.000 0.708 79 A CB 0.835 19.901 19.000 0.110 0.000 1.274 79 A HN 1.937 nan 8.150 nan 0.000 0.410 80 F N -0.633 119.288 119.950 -0.049 0.000 2.619 80 F HA 0.850 5.377 4.527 -0.000 0.000 0.308 80 F C -0.168 175.742 175.800 0.183 0.000 1.097 80 F CA -1.170 56.830 58.000 0.001 0.000 0.953 80 F CB 1.329 40.254 39.000 -0.125 0.000 1.287 80 F HN 0.797 nan 8.300 nan 0.000 0.446 81 A N 2.755 125.781 122.820 0.343 0.000 2.305 81 A HA 0.924 5.244 4.320 -0.000 0.000 0.322 81 A C -1.217 176.666 177.584 0.499 0.000 1.187 81 A CA -0.453 51.772 52.037 0.314 0.000 0.825 81 A CB 0.459 19.558 19.000 0.165 0.000 1.164 81 A HN 1.286 nan 8.150 nan 0.000 0.498 82 F N 0.286 120.305 119.950 0.115 0.000 2.877 82 F HA 0.763 5.289 4.527 -0.000 0.000 0.319 82 F C -1.209 174.642 175.800 0.086 0.000 1.174 82 F CA -1.706 56.375 58.000 0.134 0.000 0.903 82 F CB 0.787 39.931 39.000 0.241 0.000 1.357 82 F HN 0.651 nan 8.300 nan 0.000 0.472 83 I N -0.013 120.579 120.570 0.036 0.000 2.730 83 I HA 0.850 5.020 4.170 -0.000 0.000 0.298 83 I C -1.692 174.456 176.117 0.050 0.000 1.089 83 I CA -1.420 59.824 61.300 -0.093 0.000 1.041 83 I CB 2.142 40.137 38.000 -0.008 0.000 1.235 83 I HN 0.488 nan 8.210 nan 0.000 0.423 84 V N 3.617 123.528 119.914 -0.005 0.000 2.380 84 V HA 0.394 4.514 4.120 -0.000 0.000 0.286 84 V C -0.037 176.154 176.094 0.162 0.000 1.015 84 V CA -0.159 62.212 62.300 0.118 0.000 0.834 84 V CB 1.359 33.245 31.823 0.104 0.000 1.009 84 V HN 0.869 nan 8.190 nan 0.000 0.428 85 S N 5.519 121.314 115.700 0.159 0.000 2.509 85 S HA 0.933 5.403 4.470 -0.000 0.000 0.297 85 S C -0.663 174.078 174.600 0.234 0.000 1.118 85 S CA -0.479 57.784 58.200 0.106 0.000 1.074 85 S CB 1.394 64.611 63.200 0.027 0.000 1.038 85 S HN 0.669 nan 8.310 nan 0.000 0.498 86 F N -0.517 119.448 119.950 0.026 0.000 2.711 86 F HA 0.762 5.289 4.527 -0.000 0.000 0.313 86 F C -0.897 174.937 175.800 0.056 0.000 1.141 86 F CA -1.091 56.930 58.000 0.036 0.000 0.941 86 F CB 1.205 40.221 39.000 0.027 0.000 1.349 86 F HN 0.493 nan 8.300 nan 0.000 0.464 87 E N 0.606 120.934 120.200 0.214 0.000 2.266 87 E HA 0.524 4.874 4.350 -0.000 0.000 0.268 87 E C -2.416 174.371 176.600 0.312 0.000 0.879 87 E CA -0.904 55.573 56.400 0.129 0.000 0.762 87 E CB 2.722 32.464 29.700 0.070 0.000 1.199 87 E HN 0.715 nan 8.360 nan 0.000 0.422 88 Y N 2.971 123.330 120.300 0.098 0.000 2.441 88 Y HA 0.124 4.674 4.550 -0.000 0.000 0.334 88 Y C -0.832 175.104 175.900 0.060 0.000 1.061 88 Y CA -0.617 57.550 58.100 0.112 0.000 1.032 88 Y CB 1.415 39.985 38.460 0.183 0.000 1.266 88 Y HN 0.572 nan 8.280 nan 0.000 0.441 89 Q N 4.042 123.513 119.800 -0.549 0.000 2.434 89 Q HA -0.224 4.116 4.340 -0.000 0.000 0.299 89 Q C 1.086 176.990 176.000 -0.160 0.000 1.286 89 Q CA 1.716 57.270 55.803 -0.414 0.000 0.872 89 Q CB -1.769 26.673 28.738 -0.494 0.000 1.193 89 Q HN 1.606 nan 8.270 nan 0.000 0.466 90 G N -0.149 108.595 108.800 -0.094 0.000 2.162 90 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.260 90 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.260 90 G C 0.052 174.936 174.900 -0.026 0.000 0.976 90 G CA 0.510 45.582 45.100 -0.047 0.000 0.655 90 G HN 0.449 nan 8.290 nan 0.000 0.533 91 R N 0.510 121.004 120.500 -0.010 0.000 2.387 91 R HA 0.543 4.883 4.340 -0.000 0.000 0.314 91 R C -0.325 175.954 176.300 -0.034 0.000 0.958 91 R CA -0.753 55.344 56.100 -0.004 0.000 0.846 91 R CB 0.557 30.875 30.300 0.030 0.000 1.147 91 R HN 0.145 nan 8.270 nan 0.000 0.447 92 K N 2.852 123.208 120.400 -0.074 0.000 2.234 92 K HA 0.257 4.576 4.320 -0.000 0.000 0.277 92 K C -0.836 175.621 176.600 -0.238 0.000 1.038 92 K CA -0.358 55.842 56.287 -0.144 0.000 0.888 92 K CB 2.021 34.466 32.500 -0.092 0.000 1.091 92 K HN 0.511 nan 8.250 nan 0.000 0.467 93 T N 1.487 115.736 114.554 -0.509 0.000 2.856 93 T HA 0.392 4.742 4.350 -0.000 0.000 0.283 93 T C -0.745 173.665 174.700 -0.483 0.000 1.008 93 T CA -0.651 61.113 62.100 -0.560 0.000 0.997 93 T CB 1.671 70.016 68.868 -0.872 0.000 0.992 93 T HN 0.157 nan 8.240 nan 0.000 0.454 94 V N 3.239 123.039 119.914 -0.189 0.000 2.447 94 V HA 0.366 4.486 4.120 -0.000 0.000 0.292 94 V C -0.370 175.740 176.094 0.027 0.000 1.021 94 V CA -0.818 61.448 62.300 -0.057 0.000 0.850 94 V CB 1.639 33.460 31.823 -0.003 0.000 1.005 94 V HN 0.735 nan 8.190 nan 0.000 0.426 95 V N 3.936 123.854 119.914 0.006 0.000 2.383 95 V HA 0.679 4.798 4.120 -0.000 0.000 0.275 95 V C 0.654 176.644 176.094 -0.174 0.000 1.036 95 V CA -0.293 61.967 62.300 -0.066 0.000 0.889 95 V CB 1.557 33.292 31.823 -0.146 0.000 0.985 95 V HN 0.945 nan 8.190 nan 0.000 0.459 96 A N 8.415 131.169 122.820 -0.110 0.000 2.654 96 A HA 0.782 5.101 4.320 -0.000 0.000 0.345 96 A C -2.317 175.134 177.584 -0.222 0.000 1.368 96 A CA -1.283 50.654 52.037 -0.167 0.000 0.895 96 A CB 0.292 19.308 19.000 0.026 0.000 1.143 96 A HN 0.638 nan 8.150 nan 0.000 0.490 97 P HA 0.733 nan 4.420 nan 0.000 0.319 97 P C -0.752 176.436 177.300 -0.186 0.000 1.291 97 P CA -0.780 62.149 63.100 -0.284 0.000 0.817 97 P CB 1.674 33.148 31.700 -0.377 0.000 1.349 98 I N 0.009 120.597 120.570 0.029 0.000 2.499 98 I HA 0.323 4.493 4.170 -0.000 0.000 0.288 98 I C -0.632 175.504 176.117 0.032 0.000 1.048 98 I CA -0.441 60.894 61.300 0.058 0.000 1.062 98 I CB 1.990 40.016 38.000 0.044 0.000 1.238 98 I HN 0.118 nan 8.210 nan 0.000 0.426 99 D N 3.570 123.814 120.400 -0.259 0.000 2.326 99 D HA 0.415 5.055 4.640 -0.000 0.000 0.248 99 D C -0.813 175.257 176.300 -0.384 0.000 1.001 99 D CA 0.012 53.765 54.000 -0.411 0.000 0.961 99 D CB 1.283 41.485 40.800 -0.998 0.000 1.183 99 D HN 0.388 nan 8.370 nan 0.000 0.502 100 H N 1.730 120.715 119.070 -0.142 0.000 2.782 100 H HA 0.299 4.854 4.556 -0.000 0.000 0.347 100 H C -1.489 174.037 175.328 0.329 0.000 1.038 100 H CA -0.451 55.616 56.048 0.031 0.000 1.255 100 H CB 0.454 30.256 29.762 0.067 0.000 1.623 100 H HN 0.144 nan 8.280 nan 0.000 0.525 101 F N 3.417 123.174 119.950 -0.322 0.000 2.469 101 F HA 0.458 4.984 4.527 -0.000 0.000 0.332 101 F C 0.509 176.173 175.800 -0.225 0.000 1.103 101 F CA -0.897 56.986 58.000 -0.195 0.000 0.979 101 F CB 1.587 40.559 39.000 -0.048 0.000 1.137 101 F HN 0.458 nan 8.300 nan 0.000 0.463 102 R N 2.801 123.337 120.500 0.060 0.000 2.437 102 R HA 0.603 4.943 4.340 -0.000 0.000 0.310 102 R C -1.587 174.753 176.300 0.067 0.000 0.955 102 R CA -0.342 55.846 56.100 0.145 0.000 0.851 102 R CB 0.894 31.303 30.300 0.180 0.000 1.161 102 R HN 0.368 nan 8.270 nan 0.000 0.446 103 F N 2.036 121.978 119.950 -0.014 0.000 2.450 103 F HA 0.400 4.926 4.527 -0.000 0.000 0.328 103 F C 0.951 176.754 175.800 0.005 0.000 1.068 103 F CA -0.602 57.385 58.000 -0.022 0.000 1.007 103 F CB 1.251 40.251 39.000 0.000 0.000 1.251 103 F HN 0.589 nan 8.300 nan 0.000 0.492 104 N N -0.778 118.041 118.700 0.198 0.000 2.725 104 N HA 0.419 5.159 4.740 -0.000 0.000 0.312 104 N C 0.818 176.405 175.510 0.129 0.000 1.295 104 N CA -0.508 52.614 53.050 0.120 0.000 0.914 104 N CB 1.037 39.563 38.487 0.064 0.000 1.177 104 N HN 0.630 nan 8.380 nan 0.000 0.601 105 G N -1.010 107.836 108.800 0.077 0.000 2.471 105 G HA2 -0.099 3.860 3.960 -0.000 0.000 0.219 105 G HA3 -0.099 3.860 3.960 -0.000 0.000 0.219 105 G C 1.256 176.182 174.900 0.042 0.000 1.125 105 G CA 0.658 45.789 45.100 0.053 0.000 0.775 105 G HN 0.687 nan 8.290 nan 0.000 0.548 106 A N -0.311 122.541 122.820 0.053 0.000 2.167 106 A HA 0.444 4.763 4.320 -0.000 0.000 0.214 106 A C 2.067 179.690 177.584 0.065 0.000 1.151 106 A CA 1.400 53.458 52.037 0.035 0.000 0.735 106 A CB -0.380 18.640 19.000 0.032 0.000 0.802 106 A HN 1.521 nan 8.150 nan 0.000 0.467 107 G N -1.193 107.716 108.800 0.182 0.000 2.141 107 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.242 107 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.242 107 G C 0.074 175.309 174.900 0.559 0.000 0.982 107 G CA 0.336 45.712 45.100 0.461 0.000 0.662 107 G HN 0.389 nan 8.290 nan 0.000 0.527 108 K N 0.218 120.738 120.400 0.200 0.000 2.098 108 K HA 0.619 4.939 4.320 -0.000 0.000 0.258 108 K C 0.464 176.827 176.600 -0.394 0.000 0.973 108 K CA -0.717 55.527 56.287 -0.071 0.000 0.898 108 K CB 2.033 34.504 32.500 -0.048 0.000 1.057 108 K HN 0.100 nan 8.250 nan 0.000 0.447 109 V N 3.121 122.575 119.914 -0.766 0.000 2.427 109 V HA 0.010 4.130 4.120 -0.000 0.000 0.268 109 V C 1.456 177.266 176.094 -0.473 0.000 1.046 109 V CA -0.238 61.436 62.300 -1.044 0.000 0.970 109 V CB 0.795 31.605 31.823 -1.688 0.000 1.001 109 V HN 0.658 nan 8.190 nan 0.000 0.476 110 V N 1.677 121.428 119.914 -0.272 0.000 3.307 110 V HA 0.328 4.448 4.120 -0.000 0.000 0.253 110 V C 0.751 176.842 176.094 -0.005 0.000 1.149 110 V CA 0.724 62.984 62.300 -0.068 0.000 1.112 110 V CB 0.693 32.505 31.823 -0.017 0.000 0.777 110 V HN 0.683 nan 8.190 nan 0.000 0.464 111 S N 1.204 116.877 115.700 -0.046 0.000 2.614 111 S HA 0.751 5.221 4.470 -0.000 0.000 0.275 111 S C -0.974 173.672 174.600 0.077 0.000 1.161 111 S CA -0.547 57.687 58.200 0.057 0.000 0.969 111 S CB 1.514 64.775 63.200 0.103 0.000 1.059 111 S HN 0.727 nan 8.310 nan 0.000 0.482 112 M N 4.717 124.418 119.600 0.168 0.000 2.326 112 M HA 0.711 5.191 4.480 -0.000 0.000 0.306 112 M C -1.426 175.042 176.300 0.280 0.000 1.054 112 M CA -0.053 55.414 55.300 0.278 0.000 0.922 112 M CB 1.695 34.476 32.600 0.302 0.000 1.632 112 M HN 0.528 nan 8.290 nan 0.000 0.436 113 R N 3.134 123.826 120.500 0.321 0.000 2.532 113 R HA 0.877 5.217 4.340 -0.000 0.000 0.297 113 R C -1.369 175.078 176.300 0.244 0.000 0.984 113 R CA -0.896 55.337 56.100 0.223 0.000 0.884 113 R CB 2.228 32.626 30.300 0.164 0.000 1.182 113 R HN 0.939 nan 8.270 nan 0.000 0.442 114 A N 4.020 126.992 122.820 0.253 0.000 2.288 114 A HA 0.505 4.824 4.320 -0.000 0.000 0.320 114 A C -0.811 176.972 177.584 0.330 0.000 1.217 114 A CA -0.600 51.637 52.037 0.333 0.000 0.840 114 A CB 0.701 19.973 19.000 0.453 0.000 1.179 114 A HN 0.703 nan 8.150 nan 0.000 0.504 115 L N 4.341 125.742 121.223 0.296 0.000 2.305 115 L HA 0.857 5.197 4.340 -0.000 0.000 0.284 115 L C -1.353 175.728 176.870 0.353 0.000 1.013 115 L CA -0.623 54.353 54.840 0.226 0.000 0.819 115 L CB 0.821 42.946 42.059 0.109 0.000 1.227 115 L HN 0.816 nan 8.230 nan 0.000 0.417 116 F N 2.576 122.526 119.950 0.001 0.000 2.744 116 F HA 0.855 5.382 4.527 -0.000 0.000 0.311 116 F C -0.596 175.194 175.800 -0.017 0.000 1.144 116 F CA -0.664 57.326 58.000 -0.016 0.000 0.938 116 F CB 0.711 39.693 39.000 -0.030 0.000 1.292 116 F HN 0.440 nan 8.300 nan 0.000 0.444 117 G N 0.348 109.137 108.800 -0.019 0.000 2.798 117 G HA2 0.445 4.405 3.960 -0.000 0.000 0.286 117 G HA3 0.445 4.405 3.960 -0.000 0.000 0.286 117 G C -0.385 174.497 174.900 -0.031 0.000 1.389 117 G CA -0.653 44.376 45.100 -0.119 0.000 0.894 117 G HN 0.853 nan 8.290 nan 0.000 0.488 118 E N -0.330 119.838 120.200 -0.054 0.000 2.147 118 E HA -0.178 4.172 4.350 -0.000 0.000 0.199 118 E C 1.979 178.543 176.600 -0.060 0.000 1.005 118 E CA 1.116 57.495 56.400 -0.035 0.000 0.810 118 E CB 0.081 29.759 29.700 -0.036 0.000 0.736 118 E HN 0.261 nan 8.360 nan 0.000 0.460 119 K N 0.236 120.605 120.400 -0.053 0.000 2.362 119 K HA -0.093 4.227 4.320 -0.000 0.000 0.200 119 K C 0.902 177.411 176.600 -0.152 0.000 1.046 119 K CA 0.810 57.055 56.287 -0.069 0.000 0.952 119 K CB -0.286 32.206 32.500 -0.013 0.000 0.753 119 K HN 0.225 nan 8.250 nan 0.000 0.466 120 N N 0.287 118.924 118.700 -0.104 0.000 2.270 120 N HA 0.136 4.876 4.740 -0.000 0.000 0.198 120 N C -0.268 175.090 175.510 -0.253 0.000 1.117 120 N CA -0.028 52.962 53.050 -0.100 0.000 0.845 120 N CB 0.415 38.962 38.487 0.101 0.000 0.980 120 N HN 0.034 nan 8.380 nan 0.000 0.486 121 I N 1.834 122.204 120.570 -0.333 0.000 2.371 121 I HA 0.129 4.299 4.170 -0.000 0.000 0.282 121 I C -0.480 175.408 176.117 -0.382 0.000 1.031 121 I CA -0.590 60.580 61.300 -0.217 0.000 1.180 121 I CB 0.482 38.475 38.000 -0.012 0.000 1.336 121 I HN 0.144 nan 8.210 nan 0.000 0.467 122 H N 6.184 125.250 119.070 -0.006 0.000 2.641 122 H HA 0.670 5.226 4.556 -0.000 0.000 0.295 122 H C -0.325 174.970 175.328 -0.055 0.000 1.070 122 H CA -0.387 55.646 56.048 -0.025 0.000 1.257 122 H CB 1.295 31.038 29.762 -0.031 0.000 1.393 122 H HN 0.652 nan 8.280 nan 0.000 0.464 123 A N 2.647 125.481 122.820 0.023 0.000 2.498 123 A HA 0.672 4.992 4.320 -0.000 0.000 0.298 123 A C 0.528 178.113 177.584 0.002 0.000 1.075 123 A CA -0.270 51.758 52.037 -0.016 0.000 0.714 123 A CB 1.533 20.512 19.000 -0.036 0.000 1.299 123 A HN 0.696 nan 8.150 nan 0.000 0.407 124 G N 0.001 108.795 108.800 -0.009 0.000 2.489 124 G HA2 0.620 4.580 3.960 -0.000 0.000 0.271 124 G HA3 0.620 4.580 3.960 -0.000 0.000 0.271 124 G C 0.799 175.702 174.900 0.004 0.000 1.427 124 G CA 0.117 45.217 45.100 -0.000 0.000 1.057 124 G HN 1.821 nan 8.290 nan 0.000 0.532 125 A N 0.000 122.823 122.820 0.005 0.000 2.254 125 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 125 A CA 0.000 52.042 52.037 0.009 0.000 0.836 125 A CB 0.000 19.003 19.000 0.006 0.000 0.831 125 A HN 0.000 nan 8.150 nan 0.000 0.486