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 3eqe_1_B DATA FIRST_RESID -1 DATA SEQUENCE SHXELYECIQ DIFGGLKNPS VKDLATSLKQ IPNAAKLSQP YIKEPDQYAY DATA SEQUENCE GRNAIYRNNE LEIIVINIPP NKETTVHDHG QSIGCAXVLE GKLLNSIYRS DATA SEQUENCE TGEHAELSNS YFVHEGECLI STKGLIHKXS NPTSERXVSL HVYSPPLEDX DATA SEQUENCE TVFE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.593 174.600 -0.011 0.000 1.055 -1 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 -1 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 3 L N 1.860 122.967 121.223 -0.193 0.000 1.987 3 L HA -0.330 4.010 4.340 -0.000 0.000 0.230 3 L C 2.059 178.864 176.870 -0.108 0.000 1.089 3 L CA 2.351 57.054 54.840 -0.228 0.000 0.802 3 L CB -0.687 41.085 42.059 -0.478 0.000 0.905 3 L HN 0.636 nan 8.230 nan 0.000 0.441 4 Y N -0.004 120.187 120.300 -0.182 0.000 2.002 4 Y HA -0.346 4.204 4.550 -0.000 0.000 0.268 4 Y C 2.579 178.385 175.900 -0.156 0.000 1.177 4 Y CA 1.518 59.524 58.100 -0.157 0.000 1.111 4 Y CB -1.292 37.133 38.460 -0.058 0.000 0.952 4 Y HN 0.303 nan 8.280 nan 0.000 0.491 5 E N -0.744 119.507 120.200 0.085 0.000 2.048 5 E HA -0.277 4.073 4.350 -0.000 0.000 0.202 5 E C 2.378 178.961 176.600 -0.028 0.000 1.021 5 E CA 2.074 58.485 56.400 0.018 0.000 0.825 5 E CB -0.438 29.270 29.700 0.013 0.000 0.756 5 E HN 0.419 nan 8.360 nan 0.000 0.454 6 C N 0.393 119.673 119.300 -0.033 0.000 2.398 6 C HA -0.183 4.277 4.460 -0.000 0.000 0.276 6 C C 2.625 177.594 174.990 -0.035 0.000 1.222 6 C CA 0.525 59.521 59.018 -0.038 0.000 1.746 6 C CB -0.887 26.836 27.740 -0.030 0.000 2.039 6 C HN 0.414 nan 8.230 nan 0.000 0.470 7 I N 0.226 120.777 120.570 -0.031 0.000 2.099 7 I HA -0.316 3.853 4.170 -0.000 0.000 0.239 7 I C 2.711 178.754 176.117 -0.122 0.000 1.066 7 I CA 1.815 63.124 61.300 0.015 0.000 1.324 7 I CB -0.799 37.100 38.000 -0.169 0.000 1.037 7 I HN 0.513 nan 8.210 nan 0.000 0.401 8 Q N 0.540 120.140 119.800 -0.332 0.000 2.045 8 Q HA -0.261 4.079 4.340 -0.000 0.000 0.206 8 Q C 1.917 177.869 176.000 -0.080 0.000 0.991 8 Q CA 1.963 57.603 55.803 -0.273 0.000 0.851 8 Q CB -0.286 28.362 28.738 -0.151 0.000 0.911 8 Q HN 0.491 nan 8.270 nan 0.000 0.418 9 D N 0.477 120.838 120.400 -0.065 0.000 2.116 9 D HA -0.158 4.482 4.640 -0.000 0.000 0.193 9 D C 1.903 178.155 176.300 -0.080 0.000 0.998 9 D CA 1.157 55.127 54.000 -0.051 0.000 0.836 9 D CB -0.193 40.578 40.800 -0.048 0.000 0.951 9 D HN 0.277 nan 8.370 nan 0.000 0.449 10 I N -0.462 120.029 120.570 -0.132 0.000 2.141 10 I HA -0.199 3.971 4.170 -0.000 0.000 0.236 10 I C 2.026 177.951 176.117 -0.321 0.000 1.071 10 I CA 0.869 61.995 61.300 -0.291 0.000 1.345 10 I CB -0.260 37.435 38.000 -0.509 0.000 1.066 10 I HN -0.120 nan 8.210 nan 0.000 0.406 11 F N 0.858 120.775 119.950 -0.055 0.000 2.512 11 F HA 0.102 4.629 4.527 -0.000 0.000 0.296 11 F C 2.469 178.297 175.800 0.047 0.000 1.110 11 F CA 0.696 58.698 58.000 0.003 0.000 1.446 11 F CB -1.187 37.831 39.000 0.030 0.000 1.092 11 F HN 0.010 nan 8.300 nan 0.000 0.554 12 G N 0.665 109.568 108.800 0.173 0.000 2.574 12 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.220 12 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.220 12 G C 2.029 177.007 174.900 0.131 0.000 1.173 12 G CA 1.116 46.316 45.100 0.167 0.000 0.772 12 G HN 0.489 nan 8.290 nan 0.000 0.585 13 G N 0.019 108.863 108.800 0.074 0.000 2.650 13 G HA2 0.187 4.147 3.960 -0.000 0.000 0.214 13 G HA3 0.187 4.147 3.960 -0.000 0.000 0.214 13 G C 0.755 175.692 174.900 0.062 0.000 1.136 13 G CA -0.396 44.736 45.100 0.053 0.000 0.789 13 G HN 0.418 nan 8.290 nan 0.000 0.536 14 L N 1.294 122.570 121.223 0.088 0.000 2.584 14 L HA 0.180 4.520 4.340 -0.000 0.000 0.272 14 L C 0.287 177.213 176.870 0.094 0.000 1.195 14 L CA 0.105 55.002 54.840 0.095 0.000 0.920 14 L CB 0.541 42.691 42.059 0.153 0.000 1.173 14 L HN -0.072 nan 8.230 nan 0.000 0.489 15 K N 4.872 125.313 120.400 0.068 0.000 2.502 15 K HA 0.152 4.472 4.320 -0.000 0.000 0.254 15 K C -0.303 176.330 176.600 0.055 0.000 0.947 15 K CA -0.530 55.792 56.287 0.059 0.000 0.834 15 K CB 1.001 33.527 32.500 0.044 0.000 1.112 15 K HN 0.546 nan 8.250 nan 0.000 0.427 16 N N 3.131 121.866 118.700 0.058 0.000 2.696 16 N HA -0.139 4.601 4.740 -0.000 0.000 0.256 16 N C -2.264 173.281 175.510 0.058 0.000 1.031 16 N CA 0.383 53.466 53.050 0.055 0.000 0.730 16 N CB -0.315 38.198 38.487 0.043 0.000 0.894 16 N HN 0.518 nan 8.380 nan 0.000 0.544 17 P HA 0.171 nan 4.420 nan 0.000 0.274 17 P C -0.047 177.295 177.300 0.070 0.000 1.256 17 P CA -0.224 62.920 63.100 0.074 0.000 0.795 17 P CB 0.842 32.603 31.700 0.102 0.000 1.038 18 S N -0.997 114.740 115.700 0.061 0.000 2.739 18 S HA 0.270 4.740 4.470 -0.000 0.000 0.306 18 S C 1.447 176.084 174.600 0.061 0.000 1.115 18 S CA -0.192 58.042 58.200 0.056 0.000 0.985 18 S CB 0.630 63.854 63.200 0.040 0.000 1.133 18 S HN 0.367 nan 8.310 nan 0.000 0.541 19 V N -1.545 118.403 119.914 0.058 0.000 2.380 19 V HA -0.066 4.054 4.120 -0.000 0.000 0.251 19 V C 2.721 178.843 176.094 0.046 0.000 1.063 19 V CA 2.286 64.620 62.300 0.057 0.000 1.055 19 V CB -2.315 29.536 31.823 0.047 0.000 0.657 19 V HN 1.031 nan 8.190 nan 0.000 0.455 20 K N 0.383 120.804 120.400 0.034 0.000 2.062 20 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 20 K C 1.874 178.489 176.600 0.026 0.000 1.051 20 K CA 1.643 57.943 56.287 0.023 0.000 0.941 20 K CB -1.210 31.299 32.500 0.014 0.000 0.719 20 K HN 0.651 nan 8.250 nan 0.000 0.440 21 D N 0.597 121.018 120.400 0.034 0.000 2.144 21 D HA -0.081 4.559 4.640 -0.000 0.000 0.199 21 D C 1.946 178.281 176.300 0.058 0.000 0.984 21 D CA 1.177 55.197 54.000 0.034 0.000 0.834 21 D CB 0.051 40.878 40.800 0.045 0.000 0.955 21 D HN 0.406 nan 8.370 nan 0.000 0.465 22 L N 0.589 121.868 121.223 0.094 0.000 2.072 22 L HA -0.081 4.259 4.340 -0.000 0.000 0.205 22 L C 2.616 179.560 176.870 0.124 0.000 1.079 22 L CA 0.862 55.794 54.840 0.152 0.000 0.752 22 L CB -0.367 41.769 42.059 0.128 0.000 0.906 22 L HN -0.046 nan 8.230 nan 0.000 0.436 23 A N 0.537 123.397 122.820 0.067 0.000 1.841 23 A HA -0.229 4.091 4.320 -0.000 0.000 0.214 23 A C 2.456 180.055 177.584 0.026 0.000 1.195 23 A CA 2.410 54.473 52.037 0.042 0.000 0.611 23 A CB -1.150 17.865 19.000 0.024 0.000 0.835 23 A HN 0.493 nan 8.150 nan 0.000 0.443 24 T N -2.946 111.612 114.554 0.006 0.000 2.803 24 T HA -0.150 4.200 4.350 -0.000 0.000 0.269 24 T C 2.041 176.710 174.700 -0.053 0.000 1.052 24 T CA 2.015 64.103 62.100 -0.021 0.000 1.136 24 T CB -0.655 68.196 68.868 -0.027 0.000 0.864 24 T HN 0.287 nan 8.240 nan 0.000 0.467 25 S N 1.887 117.548 115.700 -0.065 0.000 2.363 25 S HA -0.000 4.469 4.470 -0.000 0.000 0.218 25 S C 1.862 176.343 174.600 -0.198 0.000 1.035 25 S CA 1.449 59.518 58.200 -0.219 0.000 1.043 25 S CB -0.758 62.283 63.200 -0.264 0.000 0.986 25 S HN 0.736 nan 8.310 nan 0.000 0.423 26 L N -0.720 120.549 121.223 0.078 0.000 2.786 26 L HA 0.179 4.519 4.340 -0.000 0.000 0.250 26 L C 0.858 177.767 176.870 0.065 0.000 1.151 26 L CA 0.982 55.951 54.840 0.215 0.000 0.910 26 L CB -0.352 41.907 42.059 0.333 0.000 1.082 26 L HN 0.147 nan 8.230 nan 0.000 0.433 27 K N 0.239 120.639 120.400 0.000 0.000 2.373 27 K HA 0.154 4.474 4.320 -0.000 0.000 0.202 27 K C 0.806 177.389 176.600 -0.029 0.000 1.025 27 K CA 0.089 56.371 56.287 -0.008 0.000 1.115 27 K CB 0.656 33.149 32.500 -0.012 0.000 0.858 27 K HN 0.614 nan 8.250 nan 0.000 0.525 28 Q N 0.146 119.914 119.800 -0.054 0.000 2.280 28 Q HA 0.248 4.588 4.340 -0.000 0.000 0.228 28 Q C 0.261 176.230 176.000 -0.051 0.000 0.857 28 Q CA -0.095 55.667 55.803 -0.068 0.000 0.939 28 Q CB 0.737 29.405 28.738 -0.116 0.000 1.114 28 Q HN 0.205 nan 8.270 nan 0.000 0.514 29 I N 4.159 124.713 120.570 -0.026 0.000 2.671 29 I HA 0.019 4.189 4.170 -0.000 0.000 0.285 29 I C -2.143 173.971 176.117 -0.005 0.000 1.148 29 I CA -1.548 59.751 61.300 -0.001 0.000 1.386 29 I CB -0.078 37.949 38.000 0.045 0.000 1.406 29 I HN -0.185 nan 8.210 nan 0.000 0.540 30 P HA 0.022 nan 4.420 nan 0.000 0.271 30 P C 0.039 177.337 177.300 -0.002 0.000 1.233 30 P CA 0.005 63.099 63.100 -0.010 0.000 0.764 30 P CB 0.289 31.980 31.700 -0.015 0.000 0.825 31 N N 3.135 121.836 118.700 0.001 0.000 2.686 31 N HA -0.269 4.471 4.740 -0.000 0.000 0.261 31 N C 0.992 176.509 175.510 0.012 0.000 1.001 31 N CA 0.708 53.763 53.050 0.007 0.000 0.764 31 N CB -0.973 37.517 38.487 0.005 0.000 0.898 31 N HN 0.442 nan 8.380 nan 0.000 0.544 32 A N 0.712 123.541 122.820 0.014 0.000 1.917 32 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 32 A C 2.449 180.050 177.584 0.028 0.000 1.182 32 A CA 2.550 54.600 52.037 0.020 0.000 0.633 32 A CB -1.053 17.961 19.000 0.023 0.000 0.819 32 A HN 0.963 nan 8.150 nan 0.000 0.448 33 A N -0.377 122.460 122.820 0.028 0.000 1.873 33 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 33 A C 2.165 179.773 177.584 0.040 0.000 1.193 33 A CA 2.320 54.378 52.037 0.034 0.000 0.629 33 A CB -0.544 18.474 19.000 0.029 0.000 0.826 33 A HN 0.579 nan 8.150 nan 0.000 0.447 34 K N -0.508 119.911 120.400 0.032 0.000 2.025 34 K HA -0.011 4.309 4.320 -0.000 0.000 0.207 34 K C 1.899 178.527 176.600 0.047 0.000 1.049 34 K CA 1.313 57.620 56.287 0.033 0.000 0.933 34 K CB -0.330 32.183 32.500 0.022 0.000 0.714 34 K HN 0.470 nan 8.250 nan 0.000 0.438 35 L N 0.788 122.036 121.223 0.042 0.000 2.187 35 L HA -0.145 4.195 4.340 -0.000 0.000 0.213 35 L C 1.842 178.781 176.870 0.115 0.000 1.100 35 L CA 0.850 55.722 54.840 0.053 0.000 0.765 35 L CB -0.222 41.844 42.059 0.011 0.000 0.904 35 L HN 0.124 nan 8.230 nan 0.000 0.437 36 S N -0.775 114.990 115.700 0.108 0.000 2.660 36 S HA 0.022 4.492 4.470 -0.000 0.000 0.223 36 S C 0.428 175.164 174.600 0.227 0.000 0.963 36 S CA 0.414 58.712 58.200 0.164 0.000 0.932 36 S CB -0.202 63.058 63.200 0.099 0.000 0.775 36 S HN 0.438 nan 8.310 nan 0.000 0.531 37 Q N 1.402 121.312 119.800 0.184 0.000 2.365 37 Q HA 0.354 4.694 4.340 -0.000 0.000 0.269 37 Q C -2.713 173.284 176.000 -0.005 0.000 1.061 37 Q CA -2.062 53.791 55.803 0.084 0.000 0.816 37 Q CB 1.840 30.602 28.738 0.041 0.000 1.325 37 Q HN -0.018 nan 8.270 nan 0.000 0.446 38 P HA 0.167 nan 4.420 nan 0.000 0.208 38 P C -0.969 176.139 177.300 -0.320 0.000 1.863 38 P CA -0.106 62.879 63.100 -0.192 0.000 1.037 38 P CB -0.072 31.517 31.700 -0.184 0.000 1.881 39 Y N 0.155 120.476 120.300 0.034 0.000 2.458 39 Y HA 0.296 4.846 4.550 -0.000 0.000 0.256 39 Y C 1.291 177.222 175.900 0.053 0.000 1.159 39 Y CA -0.230 57.904 58.100 0.057 0.000 1.261 39 Y CB 0.302 38.806 38.460 0.073 0.000 1.119 39 Y HN 0.107 nan 8.280 nan 0.000 0.524 40 I N 1.506 122.146 120.570 0.118 0.000 2.352 40 I HA 0.145 4.314 4.170 -0.000 0.000 0.290 40 I C -0.049 176.101 176.117 0.056 0.000 1.036 40 I CA -0.065 61.291 61.300 0.092 0.000 1.336 40 I CB 0.837 38.883 38.000 0.077 0.000 1.407 40 I HN 0.003 nan 8.210 nan 0.000 0.497 41 K N 4.925 125.360 120.400 0.059 0.000 2.280 41 K HA 0.486 4.806 4.320 -0.000 0.000 0.234 41 K C -0.584 176.040 176.600 0.040 0.000 1.028 41 K CA -0.949 55.361 56.287 0.039 0.000 0.882 41 K CB 1.371 33.892 32.500 0.034 0.000 1.194 41 K HN 0.368 nan 8.250 nan 0.000 0.458 42 E N 1.356 121.573 120.200 0.029 0.000 2.283 42 E HA 0.231 4.581 4.350 -0.000 0.000 0.271 42 E C -2.422 174.193 176.600 0.025 0.000 1.031 42 E CA -2.221 54.197 56.400 0.031 0.000 0.868 42 E CB 0.638 30.352 29.700 0.023 0.000 1.094 42 E HN 0.225 nan 8.360 nan 0.000 0.401 43 P HA -0.041 nan 4.420 nan 0.000 0.259 43 P C -0.095 177.210 177.300 0.009 0.000 1.211 43 P CA 0.688 63.800 63.100 0.020 0.000 0.810 43 P CB 0.497 32.224 31.700 0.046 0.000 0.815 44 D N 2.440 122.843 120.400 0.005 0.000 2.818 44 D HA -0.033 4.607 4.640 -0.000 0.000 0.250 44 D C 1.377 177.671 176.300 -0.011 0.000 1.496 44 D CA 0.383 54.386 54.000 0.004 0.000 1.192 44 D CB -0.013 40.794 40.800 0.012 0.000 0.963 44 D HN 0.095 nan 8.370 nan 0.000 0.259 45 Q N -1.024 118.781 119.800 0.009 0.000 2.291 45 Q HA -0.052 4.288 4.340 -0.000 0.000 0.206 45 Q C -0.043 175.801 176.000 -0.260 0.000 0.976 45 Q CA 1.230 56.975 55.803 -0.096 0.000 0.875 45 Q CB -0.032 28.668 28.738 -0.064 0.000 0.927 45 Q HN 0.343 nan 8.270 nan 0.000 0.450 46 Y N -2.807 117.361 120.300 -0.220 0.000 2.732 46 Y HA 0.570 5.120 4.550 -0.000 0.000 0.327 46 Y C 1.014 176.789 175.900 -0.209 0.000 1.162 46 Y CA -0.739 57.182 58.100 -0.300 0.000 1.238 46 Y CB 0.726 38.773 38.460 -0.688 0.000 1.443 46 Y HN -0.153 nan 8.280 nan 0.000 0.584 47 A N -0.451 122.402 122.820 0.054 0.000 2.123 47 A HA 0.085 4.405 4.320 -0.000 0.000 0.214 47 A C -0.434 177.275 177.584 0.208 0.000 1.152 47 A CA 0.745 52.870 52.037 0.145 0.000 0.728 47 A CB -0.717 18.420 19.000 0.229 0.000 0.814 47 A HN 0.570 nan 8.150 nan 0.000 0.464 48 Y N -3.180 117.181 120.300 0.102 0.000 2.536 48 Y HA 0.710 5.260 4.550 -0.000 0.000 0.347 48 Y C 0.392 176.320 175.900 0.047 0.000 1.000 48 Y CA -2.050 56.085 58.100 0.059 0.000 1.051 48 Y CB 0.250 38.731 38.460 0.035 0.000 1.259 48 Y HN 0.029 nan 8.280 nan 0.000 0.468 49 G N 2.324 111.187 108.800 0.105 0.000 2.365 49 G HA2 0.404 4.364 3.960 -0.000 0.000 0.249 49 G HA3 0.404 4.364 3.960 -0.000 0.000 0.249 49 G C -0.826 174.079 174.900 0.010 0.000 1.288 49 G CA -0.751 44.366 45.100 0.028 0.000 0.887 49 G HN 0.828 nan 8.290 nan 0.000 0.524 50 R N 1.724 122.173 120.500 -0.086 0.000 2.514 50 R HA 0.315 4.655 4.340 -0.000 0.000 0.296 50 R C -1.380 174.894 176.300 -0.043 0.000 1.012 50 R CA -0.663 55.373 56.100 -0.107 0.000 0.897 50 R CB 1.195 31.257 30.300 -0.396 0.000 1.184 50 R HN 0.687 nan 8.270 nan 0.000 0.440 51 N N 3.026 121.737 118.700 0.018 0.000 2.533 51 N HA 0.284 5.023 4.740 -0.000 0.000 0.289 51 N C -1.419 174.133 175.510 0.070 0.000 1.103 51 N CA -0.346 52.735 53.050 0.052 0.000 0.877 51 N CB 1.871 40.415 38.487 0.095 0.000 1.419 51 N HN 0.661 nan 8.380 nan 0.000 0.517 52 A N 3.511 126.359 122.820 0.047 0.000 2.440 52 A HA 0.313 4.633 4.320 -0.000 0.000 0.251 52 A C 1.149 178.777 177.584 0.073 0.000 1.089 52 A CA -0.353 51.709 52.037 0.042 0.000 0.779 52 A CB -0.163 18.844 19.000 0.012 0.000 1.022 52 A HN 0.801 nan 8.150 nan 0.000 0.492 53 I N -1.114 119.500 120.570 0.074 0.000 4.403 53 I HA 0.471 4.641 4.170 -0.000 0.000 0.331 53 I C -0.198 175.957 176.117 0.064 0.000 1.327 53 I CA -0.145 61.216 61.300 0.101 0.000 1.175 53 I CB 0.353 38.410 38.000 0.095 0.000 1.165 53 I HN 0.533 nan 8.210 nan 0.000 0.413 54 Y N 2.066 122.303 120.300 -0.106 0.000 2.482 54 Y HA 0.684 5.234 4.550 -0.000 0.000 0.334 54 Y C -1.348 174.492 175.900 -0.100 0.000 1.091 54 Y CA -1.205 56.815 58.100 -0.135 0.000 1.027 54 Y CB 1.383 39.768 38.460 -0.124 0.000 1.306 54 Y HN 0.139 nan 8.280 nan 0.000 0.446 55 R N 5.803 125.771 120.500 -0.887 0.000 2.563 55 R HA 0.404 4.744 4.340 -0.000 0.000 0.262 55 R C -1.597 174.303 176.300 -0.665 0.000 1.128 55 R CA -0.330 55.366 56.100 -0.672 0.000 0.969 55 R CB 1.285 31.411 30.300 -0.290 0.000 1.251 55 R HN 1.041 nan 8.270 nan 0.000 0.442 56 N N 1.521 119.927 118.700 -0.491 0.000 3.427 56 N HA 0.186 4.926 4.740 -0.000 0.000 0.364 56 N C -0.115 175.314 175.510 -0.134 0.000 1.538 56 N CA -0.839 52.050 53.050 -0.269 0.000 0.662 56 N CB 0.427 38.809 38.487 -0.175 0.000 1.881 56 N HN 0.589 nan 8.380 nan 0.000 0.634 57 N N -0.354 118.306 118.700 -0.066 0.000 2.424 57 N HA -0.075 4.665 4.740 -0.000 0.000 0.178 57 N C 0.797 176.300 175.510 -0.012 0.000 1.060 57 N CA 0.823 53.853 53.050 -0.034 0.000 0.901 57 N CB 0.162 38.640 38.487 -0.016 0.000 0.979 57 N HN 0.506 nan 8.380 nan 0.000 0.451 58 E N 0.419 120.618 120.200 -0.002 0.000 2.052 58 E HA 0.171 4.521 4.350 -0.000 0.000 0.192 58 E C 0.535 177.155 176.600 0.034 0.000 0.958 58 E CA 0.613 57.031 56.400 0.030 0.000 0.835 58 E CB 0.002 29.738 29.700 0.060 0.000 0.811 58 E HN 0.397 nan 8.360 nan 0.000 0.462 59 L N -1.646 119.595 121.223 0.029 0.000 2.211 59 L HA 0.684 5.024 4.340 -0.000 0.000 0.259 59 L C -0.651 176.197 176.870 -0.036 0.000 1.031 59 L CA -0.956 53.901 54.840 0.029 0.000 0.877 59 L CB 0.822 42.920 42.059 0.064 0.000 1.457 59 L HN -0.011 nan 8.230 nan 0.000 0.466 60 E N -0.255 119.932 120.200 -0.021 0.000 2.352 60 E HA 0.633 4.983 4.350 -0.000 0.000 0.280 60 E C -1.951 174.611 176.600 -0.064 0.000 0.930 60 E CA -0.561 55.813 56.400 -0.042 0.000 0.765 60 E CB 2.365 32.084 29.700 0.033 0.000 1.219 60 E HN 0.700 nan 8.360 nan 0.000 0.434 61 I N 5.925 126.458 120.570 -0.062 0.000 2.466 61 I HA 0.465 4.635 4.170 -0.000 0.000 0.289 61 I C -0.185 175.911 176.117 -0.035 0.000 1.026 61 I CA -0.880 60.355 61.300 -0.109 0.000 1.078 61 I CB 1.558 39.465 38.000 -0.155 0.000 1.249 61 I HN 0.462 nan 8.210 nan 0.000 0.429 62 I N 3.799 124.353 120.570 -0.027 0.000 2.828 62 I HA 0.648 4.818 4.170 -0.000 0.000 0.302 62 I C -1.204 174.966 176.117 0.089 0.000 1.101 62 I CA -0.966 60.357 61.300 0.037 0.000 1.031 62 I CB 2.335 40.364 38.000 0.047 0.000 1.231 62 I HN 0.124 nan 8.210 nan 0.000 0.427 63 V N 6.037 126.014 119.914 0.105 0.000 2.350 63 V HA 0.438 4.558 4.120 -0.000 0.000 0.276 63 V C 0.191 176.377 176.094 0.153 0.000 1.028 63 V CA -0.257 62.126 62.300 0.138 0.000 0.860 63 V CB 1.105 33.013 31.823 0.142 0.000 0.990 63 V HN 0.499 nan 8.190 nan 0.000 0.453 64 I N 4.775 125.476 120.570 0.217 0.000 2.377 64 I HA 0.404 4.574 4.170 -0.000 0.000 0.293 64 I C 0.110 176.344 176.117 0.195 0.000 0.987 64 I CA -0.254 61.174 61.300 0.213 0.000 1.185 64 I CB 1.531 39.630 38.000 0.166 0.000 1.341 64 I HN 0.653 nan 8.210 nan 0.000 0.455 65 N N 7.603 126.426 118.700 0.205 0.000 2.569 65 N HA 0.438 5.178 4.740 -0.000 0.000 0.254 65 N C -1.186 174.442 175.510 0.196 0.000 1.004 65 N CA -0.506 52.642 53.050 0.163 0.000 0.904 65 N CB 0.936 39.499 38.487 0.126 0.000 1.165 65 N HN 0.504 nan 8.380 nan 0.000 0.513 66 I N 5.024 125.679 120.570 0.142 0.000 2.297 66 I HA 0.319 4.489 4.170 -0.000 0.000 0.291 66 I C -1.824 174.355 176.117 0.103 0.000 1.033 66 I CA -2.075 59.301 61.300 0.127 0.000 1.253 66 I CB 1.153 39.175 38.000 0.036 0.000 1.396 66 I HN 0.329 nan 8.210 nan 0.000 0.476 67 P HA 0.078 nan 4.420 nan 0.000 0.270 67 P C -2.507 174.833 177.300 0.068 0.000 1.227 67 P CA -1.268 61.881 63.100 0.082 0.000 0.788 67 P CB -0.559 31.189 31.700 0.081 0.000 0.926 68 P HA -0.103 nan 4.420 nan 0.000 0.262 68 P C -0.180 177.149 177.300 0.049 0.000 1.182 68 P CA 0.707 63.836 63.100 0.048 0.000 0.761 68 P CB -0.477 31.246 31.700 0.039 0.000 0.795 69 N N -0.727 118.002 118.700 0.049 0.000 2.741 69 N HA -0.170 4.570 4.740 -0.000 0.000 0.251 69 N C -0.019 175.521 175.510 0.051 0.000 1.112 69 N CA 1.171 54.249 53.050 0.048 0.000 0.750 69 N CB -0.715 37.797 38.487 0.042 0.000 1.119 69 N HN 0.530 nan 8.380 nan 0.000 0.561 70 K N 0.810 121.244 120.400 0.058 0.000 2.288 70 K HA 0.598 4.918 4.320 -0.000 0.000 0.234 70 K C 0.358 176.991 176.600 0.055 0.000 1.037 70 K CA -0.445 55.883 56.287 0.068 0.000 0.914 70 K CB 1.561 34.117 32.500 0.094 0.000 1.197 70 K HN 0.345 nan 8.250 nan 0.000 0.471 71 E N -1.290 118.947 120.200 0.062 0.000 2.439 71 E HA 0.236 4.586 4.350 -0.000 0.000 0.279 71 E C -0.869 175.747 176.600 0.026 0.000 1.077 71 E CA -0.924 55.489 56.400 0.021 0.000 0.849 71 E CB 1.016 30.733 29.700 0.029 0.000 1.408 71 E HN 0.600 nan 8.360 nan 0.000 0.457 72 T N -1.633 112.894 114.554 -0.044 0.000 2.888 72 T HA 0.561 4.911 4.350 -0.000 0.000 0.283 72 T C 0.620 175.369 174.700 0.082 0.000 1.013 72 T CA 0.042 62.137 62.100 -0.008 0.000 0.938 72 T CB 1.018 69.801 68.868 -0.142 0.000 1.298 72 T HN 0.726 nan 8.240 nan 0.000 0.580 73 T N -1.426 113.212 114.554 0.140 0.000 2.862 73 T HA 0.567 4.917 4.350 -0.000 0.000 0.276 73 T C -0.033 174.773 174.700 0.177 0.000 0.974 73 T CA -0.875 61.306 62.100 0.135 0.000 0.966 73 T CB 0.660 69.606 68.868 0.129 0.000 1.072 73 T HN 0.542 nan 8.240 nan 0.000 0.538 74 V N 4.060 123.989 119.914 0.025 0.000 2.461 74 V HA 0.452 4.572 4.120 -0.000 0.000 0.275 74 V C 0.242 176.380 176.094 0.072 0.000 1.047 74 V CA -0.279 61.889 62.300 -0.220 0.000 0.955 74 V CB -0.412 31.121 31.823 -0.482 0.000 0.988 74 V HN 1.167 nan 8.190 nan 0.000 0.471 75 H N 2.263 121.269 119.070 -0.107 0.000 2.967 75 H HA 0.551 5.107 4.556 -0.000 0.000 0.318 75 H C -1.600 173.756 175.328 0.047 0.000 1.375 75 H CA -1.099 55.019 56.048 0.117 0.000 1.132 75 H CB 1.800 31.617 29.762 0.092 0.000 1.848 75 H HN 0.651 nan 8.280 nan 0.000 0.524 76 D N -1.203 119.358 120.400 0.269 0.000 2.442 76 D HA 0.236 4.876 4.640 -0.000 0.000 0.254 76 D C -0.526 175.918 176.300 0.240 0.000 1.069 76 D CA -0.752 53.287 54.000 0.066 0.000 1.017 76 D CB 1.029 41.911 40.800 0.136 0.000 1.172 76 D HN 0.704 nan 8.370 nan 0.000 0.561 77 H N -0.167 118.998 119.070 0.159 0.000 2.499 77 H HA 0.439 4.995 4.556 -0.000 0.000 0.262 77 H C 1.193 176.534 175.328 0.021 0.000 1.363 77 H CA -0.558 55.529 56.048 0.066 0.000 1.072 77 H CB 0.132 29.930 29.762 0.060 0.000 1.602 77 H HN 0.721 nan 8.280 nan 0.000 0.526 78 G N 1.472 110.356 108.800 0.140 0.000 2.677 78 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.321 78 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.321 78 G C 0.882 175.829 174.900 0.078 0.000 1.181 78 G CA 0.356 45.504 45.100 0.079 0.000 0.965 78 G HN 0.448 nan 8.290 nan 0.000 0.548 79 Q N 1.050 120.891 119.800 0.068 0.000 2.139 79 Q HA 0.363 4.703 4.340 -0.000 0.000 0.219 79 Q C 0.530 176.578 176.000 0.079 0.000 0.805 79 Q CA 0.858 56.699 55.803 0.064 0.000 1.024 79 Q CB 1.013 29.779 28.738 0.046 0.000 1.163 79 Q HN 0.686 nan 8.270 nan 0.000 0.485 80 S N 0.375 116.139 115.700 0.106 0.000 2.704 80 S HA 0.770 5.240 4.470 -0.000 0.000 0.305 80 S C 0.514 175.229 174.600 0.192 0.000 1.107 80 S CA -0.873 57.408 58.200 0.135 0.000 0.993 80 S CB 1.629 64.906 63.200 0.129 0.000 1.110 80 S HN 0.291 nan 8.310 nan 0.000 0.534 81 I N -2.453 118.244 120.570 0.212 0.000 3.217 81 I HA 1.003 5.173 4.170 -0.000 0.000 0.308 81 I C -0.046 176.288 176.117 0.362 0.000 1.091 81 I CA -1.281 60.167 61.300 0.246 0.000 1.013 81 I CB 1.650 39.748 38.000 0.163 0.000 1.250 81 I HN 0.798 nan 8.210 nan 0.000 0.496 82 G N 0.701 109.728 108.800 0.377 0.000 2.715 82 G HA2 0.450 4.410 3.960 -0.000 0.000 0.297 82 G HA3 0.450 4.410 3.960 -0.000 0.000 0.297 82 G C -1.789 173.223 174.900 0.187 0.000 1.386 82 G CA -0.421 44.892 45.100 0.355 0.000 1.157 82 G HN 0.883 nan 8.290 nan 0.000 0.585 83 C N 1.822 121.152 119.300 0.051 0.000 2.365 83 C HA 0.997 5.457 4.460 -0.000 0.000 0.349 83 C C 0.766 175.705 174.990 -0.085 0.000 1.191 83 C CA 0.774 59.802 59.018 0.016 0.000 2.114 83 C CB 0.524 28.283 27.740 0.032 0.000 2.367 83 C HN 1.440 nan 8.230 nan 0.000 0.530 87 L N 3.564 124.797 121.223 0.017 0.000 2.515 87 L HA 0.571 4.911 4.340 -0.000 0.000 0.223 87 L C 0.806 177.697 176.870 0.035 0.000 1.079 87 L CA 0.861 55.717 54.840 0.026 0.000 0.857 87 L CB 0.387 42.464 42.059 0.030 0.000 1.050 87 L HN 0.868 nan 8.230 nan 0.000 0.476 88 E N -0.198 120.026 120.200 0.039 0.000 2.415 88 E HA 0.457 4.807 4.350 -0.000 0.000 0.302 88 E C -0.451 176.173 176.600 0.040 0.000 0.907 88 E CA 0.209 56.633 56.400 0.040 0.000 0.798 88 E CB 1.307 31.032 29.700 0.040 0.000 1.315 88 E HN 0.101 nan 8.360 nan 0.000 0.396 89 G N 3.517 112.339 108.800 0.036 0.000 2.341 89 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.196 89 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.196 89 G C -1.256 173.651 174.900 0.011 0.000 1.231 89 G CA -0.295 44.821 45.100 0.027 0.000 1.155 89 G HN 0.586 nan 8.290 nan 0.000 0.529 90 K N 0.031 120.425 120.400 -0.010 0.000 2.587 90 K HA 0.486 4.806 4.320 -0.000 0.000 0.256 90 K C -0.741 175.867 176.600 0.013 0.000 0.974 90 K CA -0.902 55.341 56.287 -0.074 0.000 0.855 90 K CB 1.051 33.418 32.500 -0.221 0.000 1.292 90 K HN 1.130 nan 8.250 nan 0.000 0.444 91 L N 1.968 123.224 121.223 0.056 0.000 2.304 91 L HA 0.646 4.986 4.340 -0.000 0.000 0.268 91 L C -1.198 175.757 176.870 0.142 0.000 1.010 91 L CA -1.040 53.858 54.840 0.098 0.000 0.813 91 L CB 0.970 43.068 42.059 0.063 0.000 1.315 91 L HN 0.628 nan 8.230 nan 0.000 0.445 92 L N 2.746 123.974 121.223 0.008 0.000 2.298 92 L HA 0.462 4.802 4.340 -0.000 0.000 0.284 92 L C -1.073 175.639 176.870 -0.263 0.000 1.013 92 L CA -0.075 54.582 54.840 -0.304 0.000 0.824 92 L CB 1.254 43.068 42.059 -0.409 0.000 1.221 92 L HN 0.914 nan 8.230 nan 0.000 0.418 93 N N 2.508 120.968 118.700 -0.401 0.000 2.485 93 N HA 0.282 5.022 4.740 -0.000 0.000 0.243 93 N C -1.068 174.114 175.510 -0.546 0.000 0.987 93 N CA -0.132 52.682 53.050 -0.393 0.000 0.940 93 N CB 1.047 39.279 38.487 -0.424 0.000 1.122 93 N HN 0.490 nan 8.380 nan 0.000 0.509 94 S N 3.687 119.241 115.700 -0.242 0.000 2.508 94 S HA 0.530 5.000 4.470 -0.000 0.000 0.284 94 S C 0.047 174.609 174.600 -0.063 0.000 1.192 94 S CA -0.773 57.294 58.200 -0.222 0.000 1.070 94 S CB 0.770 63.893 63.200 -0.128 0.000 1.004 94 S HN 0.388 nan 8.310 nan 0.000 0.493 95 I N 2.780 123.224 120.570 -0.211 0.000 2.530 95 I HA 0.479 4.649 4.170 -0.000 0.000 0.297 95 I C -0.922 175.079 176.117 -0.194 0.000 1.011 95 I CA -0.622 60.653 61.300 -0.041 0.000 1.107 95 I CB 1.197 39.172 38.000 -0.042 0.000 1.285 95 I HN 0.663 nan 8.210 nan 0.000 0.436 96 Y N 2.617 122.836 120.300 -0.134 0.000 2.602 96 Y HA 0.789 5.339 4.550 -0.000 0.000 0.342 96 Y C 0.608 176.401 175.900 -0.178 0.000 1.029 96 Y CA -1.160 56.846 58.100 -0.156 0.000 1.080 96 Y CB 1.643 39.978 38.460 -0.209 0.000 1.284 96 Y HN 0.612 nan 8.280 nan 0.000 0.485 97 R N 0.497 121.003 120.500 0.009 0.000 2.631 97 R HA 0.756 5.096 4.340 -0.000 0.000 0.289 97 R C -1.287 174.975 176.300 -0.063 0.000 1.303 97 R CA -0.153 55.915 56.100 -0.054 0.000 0.989 97 R CB 0.514 30.791 30.300 -0.038 0.000 1.208 97 R HN 1.142 nan 8.270 nan 0.000 0.461 98 S N -0.771 114.861 115.700 -0.112 0.000 2.661 98 S HA 0.902 5.372 4.470 -0.000 0.000 0.285 98 S C 0.943 175.524 174.600 -0.032 0.000 1.138 98 S CA 0.269 58.413 58.200 -0.093 0.000 0.855 98 S CB 1.558 64.688 63.200 -0.116 0.000 1.136 98 S HN 1.494 nan 8.310 nan 0.000 0.484 99 T N -0.744 113.796 114.554 -0.023 0.000 3.046 99 T HA 0.629 4.979 4.350 -0.000 0.000 0.270 99 T C 1.076 175.790 174.700 0.024 0.000 0.920 99 T CA 1.219 63.332 62.100 0.022 0.000 0.874 99 T CB -0.180 68.689 68.868 0.001 0.000 1.214 99 T HN 1.197 nan 8.240 nan 0.000 0.536 100 G N 0.361 109.148 108.800 -0.022 0.000 3.182 100 G HA2 0.491 4.451 3.960 -0.000 0.000 0.167 100 G HA3 0.491 4.451 3.960 -0.000 0.000 0.167 100 G C 1.090 176.004 174.900 0.024 0.000 1.537 100 G CA 1.030 46.119 45.100 -0.018 0.000 1.046 100 G HN 0.311 nan 8.290 nan 0.000 0.580 101 E N -0.514 119.708 120.200 0.036 0.000 2.230 101 E HA 0.087 4.437 4.350 -0.000 0.000 0.192 101 E C 1.162 177.867 176.600 0.176 0.000 0.987 101 E CA 1.313 57.760 56.400 0.079 0.000 0.841 101 E CB -0.629 29.129 29.700 0.096 0.000 0.783 101 E HN 0.752 nan 8.360 nan 0.000 0.481 102 H N -2.659 116.494 119.070 0.138 0.000 2.855 102 H HA 0.841 5.397 4.556 -0.000 0.000 0.363 102 H C -0.729 174.699 175.328 0.166 0.000 1.185 102 H CA -0.620 55.528 56.048 0.166 0.000 1.174 102 H CB 1.594 31.416 29.762 0.100 0.000 1.857 102 H HN 0.259 nan 8.280 nan 0.000 0.565 103 A N 0.846 123.777 122.820 0.185 0.000 2.479 103 A HA 0.516 4.836 4.320 -0.000 0.000 0.296 103 A C -0.488 177.275 177.584 0.297 0.000 1.121 103 A CA -0.834 51.242 52.037 0.064 0.000 0.743 103 A CB 1.985 20.882 19.000 -0.172 0.000 1.323 103 A HN 0.843 nan 8.150 nan 0.000 0.415 104 E N -0.408 119.924 120.200 0.220 0.000 2.672 104 E HA 0.625 4.975 4.350 -0.000 0.000 0.235 104 E C -1.476 175.110 176.600 -0.023 0.000 0.906 104 E CA -0.875 55.632 56.400 0.178 0.000 0.973 104 E CB 0.586 30.336 29.700 0.084 0.000 1.478 104 E HN 0.310 nan 8.360 nan 0.000 0.430 105 L N 1.431 122.526 121.223 -0.214 0.000 2.277 105 L HA 0.160 4.500 4.340 -0.000 0.000 0.284 105 L C 0.866 177.593 176.870 -0.238 0.000 1.028 105 L CA 0.104 54.673 54.840 -0.452 0.000 0.835 105 L CB 1.494 43.288 42.059 -0.440 0.000 1.215 105 L HN 0.544 nan 8.230 nan 0.000 0.425 106 S N 3.111 118.689 115.700 -0.204 0.000 2.524 106 S HA 0.213 4.683 4.470 -0.000 0.000 0.216 106 S C 0.542 175.089 174.600 -0.088 0.000 0.987 106 S CA 0.291 58.428 58.200 -0.105 0.000 0.909 106 S CB -0.054 63.109 63.200 -0.062 0.000 0.781 106 S HN 0.782 nan 8.310 nan 0.000 0.521 107 N N -1.276 117.344 118.700 -0.132 0.000 3.355 107 N HA 0.354 5.094 4.740 -0.000 0.000 0.238 107 N C -2.304 173.111 175.510 -0.159 0.000 1.466 107 N CA -0.156 52.852 53.050 -0.070 0.000 0.882 107 N CB 1.419 39.936 38.487 0.050 0.000 1.406 107 N HN 0.107 nan 8.380 nan 0.000 0.500 108 S N 0.817 116.450 115.700 -0.112 0.000 2.582 108 S HA 0.552 5.022 4.470 -0.000 0.000 0.287 108 S C -2.058 172.429 174.600 -0.189 0.000 1.146 108 S CA -0.608 57.422 58.200 -0.284 0.000 0.941 108 S CB 0.198 63.240 63.200 -0.264 0.000 1.115 108 S HN 0.591 nan 8.310 nan 0.000 0.458 109 Y N 1.276 121.442 120.300 -0.223 0.000 2.670 109 Y HA 0.826 5.376 4.550 -0.000 0.000 0.334 109 Y C -1.720 174.012 175.900 -0.280 0.000 1.185 109 Y CA -1.703 56.281 58.100 -0.194 0.000 1.053 109 Y CB 0.443 38.876 38.460 -0.045 0.000 1.298 109 Y HN 0.472 nan 8.280 nan 0.000 0.459 110 F N 1.237 121.335 119.950 0.246 0.000 2.422 110 F HA 0.647 5.174 4.527 -0.000 0.000 0.333 110 F C -0.267 175.661 175.800 0.213 0.000 1.095 110 F CA -1.163 56.905 58.000 0.115 0.000 1.038 110 F CB 2.121 41.139 39.000 0.030 0.000 1.156 110 F HN 0.493 nan 8.300 nan 0.000 0.483 111 V N 4.526 124.618 119.914 0.298 0.000 2.482 111 V HA 0.437 4.557 4.120 -0.000 0.000 0.295 111 V C -0.688 175.481 176.094 0.126 0.000 1.026 111 V CA -0.286 62.175 62.300 0.269 0.000 0.856 111 V CB 0.737 32.696 31.823 0.227 0.000 1.001 111 V HN 0.813 nan 8.190 nan 0.000 0.424 112 H N 3.106 122.245 119.070 0.114 0.000 2.530 112 H HA 0.452 5.008 4.556 -0.000 0.000 0.342 112 H C -0.182 175.173 175.328 0.045 0.000 1.312 112 H CA -0.747 55.342 56.048 0.068 0.000 1.376 112 H CB 1.027 30.812 29.762 0.039 0.000 1.692 112 H HN 0.668 nan 8.280 nan 0.000 0.622 113 E N -0.071 120.231 120.200 0.169 0.000 2.604 113 E HA -0.080 4.270 4.350 -0.000 0.000 0.267 113 E C 0.903 177.547 176.600 0.074 0.000 0.970 113 E CA 0.863 57.319 56.400 0.092 0.000 0.956 113 E CB 0.181 29.924 29.700 0.071 0.000 0.939 113 E HN 0.921 nan 8.360 nan 0.000 0.465 114 G N 2.474 111.302 108.800 0.047 0.000 2.228 114 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.270 114 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.270 114 G C 0.055 174.976 174.900 0.034 0.000 0.976 114 G CA 0.817 45.937 45.100 0.033 0.000 0.636 114 G HN 0.583 nan 8.290 nan 0.000 0.542 115 E N -0.354 119.880 120.200 0.056 0.000 2.283 115 E HA 0.559 4.909 4.350 -0.000 0.000 0.271 115 E C 0.022 176.648 176.600 0.043 0.000 1.031 115 E CA -0.384 56.050 56.400 0.057 0.000 0.868 115 E CB 1.273 31.033 29.700 0.100 0.000 1.094 115 E HN 0.305 nan 8.360 nan 0.000 0.401 116 C N 1.591 120.911 119.300 0.033 0.000 2.529 116 C HA 0.630 5.090 4.460 -0.000 0.000 0.329 116 C C -0.608 174.407 174.990 0.041 0.000 1.194 116 C CA -1.010 58.019 59.018 0.018 0.000 1.779 116 C CB 0.013 27.757 27.740 0.007 0.000 2.322 116 C HN 0.646 nan 8.230 nan 0.000 0.500 117 L N 1.000 122.246 121.223 0.039 0.000 2.346 117 L HA 0.822 5.162 4.340 -0.000 0.000 0.274 117 L C -0.835 176.062 176.870 0.045 0.000 1.007 117 L CA -0.164 54.724 54.840 0.081 0.000 0.818 117 L CB 0.492 42.616 42.059 0.109 0.000 1.284 117 L HN 0.393 nan 8.230 nan 0.000 0.424 118 I N 1.924 122.522 120.570 0.048 0.000 2.437 118 I HA 0.446 4.616 4.170 -0.000 0.000 0.298 118 I C -0.058 176.066 176.117 0.013 0.000 0.984 118 I CA -0.196 61.125 61.300 0.036 0.000 1.214 118 I CB 1.697 39.713 38.000 0.026 0.000 1.365 118 I HN 0.779 nan 8.210 nan 0.000 0.469 119 S N 3.903 119.630 115.700 0.045 0.000 2.395 119 S HA 0.305 4.775 4.470 -0.000 0.000 0.207 119 S C 0.177 174.814 174.600 0.061 0.000 1.454 119 S CA -0.556 57.651 58.200 0.012 0.000 1.211 119 S CB 0.772 64.056 63.200 0.140 0.000 1.093 119 S HN 0.669 nan 8.310 nan 0.000 0.472 120 T N 2.129 116.696 114.554 0.023 0.000 2.680 120 T HA 0.101 4.451 4.350 -0.000 0.000 0.314 120 T C 0.536 175.258 174.700 0.037 0.000 1.045 120 T CA -0.231 61.890 62.100 0.035 0.000 1.025 120 T CB 0.265 69.144 68.868 0.018 0.000 1.000 120 T HN 0.396 nan 8.240 nan 0.000 0.535 121 K N 0.605 121.032 120.400 0.045 0.000 2.436 121 K HA 0.275 4.595 4.320 -0.000 0.000 0.282 121 K C 1.270 177.886 176.600 0.028 0.000 1.044 121 K CA 0.857 57.173 56.287 0.048 0.000 1.028 121 K CB -0.407 32.122 32.500 0.048 0.000 0.919 121 K HN 0.916 nan 8.250 nan 0.000 0.474 122 G N 3.168 111.985 108.800 0.028 0.000 2.143 122 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.248 122 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.248 122 G C -0.276 174.611 174.900 -0.021 0.000 0.991 122 G CA 0.134 45.246 45.100 0.020 0.000 0.689 122 G HN 0.524 nan 8.290 nan 0.000 0.522 123 L N 1.054 122.244 121.223 -0.055 0.000 2.331 123 L HA 0.695 5.035 4.340 -0.000 0.000 0.278 123 L C 0.516 177.302 176.870 -0.140 0.000 1.106 123 L CA -0.609 54.180 54.840 -0.085 0.000 0.824 123 L CB 0.644 42.657 42.059 -0.076 0.000 1.142 123 L HN 0.184 nan 8.230 nan 0.000 0.443 124 I N 5.292 125.773 120.570 -0.148 0.000 2.392 124 I HA 0.481 4.651 4.170 -0.000 0.000 0.295 124 I C -0.487 175.595 176.117 -0.058 0.000 0.985 124 I CA -0.551 60.600 61.300 -0.248 0.000 1.221 124 I CB 1.201 38.892 38.000 -0.514 0.000 1.366 124 I HN 0.866 nan 8.210 nan 0.000 0.467 125 H N 4.079 122.960 119.070 -0.315 0.000 2.932 125 H HA 0.664 5.220 4.556 -0.000 0.000 0.307 125 H C -1.638 173.551 175.328 -0.233 0.000 1.391 125 H CA -1.069 54.904 56.048 -0.126 0.000 1.130 125 H CB 1.628 31.318 29.762 -0.120 0.000 1.836 125 H HN 0.466 nan 8.280 nan 0.000 0.522 129 N N 2.352 121.078 118.700 0.043 0.000 2.707 129 N HA 0.457 5.197 4.740 -0.000 0.000 0.235 129 N C -1.448 174.103 175.510 0.069 0.000 1.028 129 N CA -2.418 50.668 53.050 0.059 0.000 0.906 129 N CB 1.214 39.733 38.487 0.052 0.000 1.131 129 N HN 0.374 nan 8.380 nan 0.000 0.509 130 P HA -0.073 nan 4.420 nan 0.000 0.219 130 P C 0.370 177.710 177.300 0.067 0.000 1.150 130 P CA 0.741 63.900 63.100 0.099 0.000 0.814 130 P CB -0.208 31.599 31.700 0.177 0.000 0.787 131 T N -1.229 113.358 114.554 0.055 0.000 2.855 131 T HA 0.085 4.435 4.350 -0.000 0.000 0.314 131 T C 1.312 176.029 174.700 0.030 0.000 1.077 131 T CA 0.255 62.371 62.100 0.026 0.000 1.095 131 T CB 0.178 69.052 68.868 0.010 0.000 0.987 131 T HN 0.111 nan 8.240 nan 0.000 0.546 132 S N -0.544 115.169 115.700 0.022 0.000 2.593 132 S HA 0.175 4.645 4.470 -0.000 0.000 0.217 132 S C 0.246 174.861 174.600 0.025 0.000 0.966 132 S CA -0.393 57.822 58.200 0.024 0.000 0.914 132 S CB -0.300 62.912 63.200 0.019 0.000 0.776 132 S HN 0.801 nan 8.310 nan 0.000 0.523 133 E N 2.198 122.413 120.200 0.024 0.000 2.202 133 E HA 0.466 4.816 4.350 -0.000 0.000 0.272 133 E C 0.267 176.887 176.600 0.034 0.000 0.951 133 E CA -1.122 55.294 56.400 0.026 0.000 0.813 133 E CB 1.246 30.959 29.700 0.021 0.000 1.151 133 E HN 0.509 nan 8.360 nan 0.000 0.398 137 S N 4.220 119.984 115.700 0.107 0.000 2.548 137 S HA 0.744 5.214 4.470 -0.000 0.000 0.286 137 S C -1.243 173.366 174.600 0.015 0.000 1.098 137 S CA -0.580 57.641 58.200 0.034 0.000 0.930 137 S CB 1.929 65.166 63.200 0.062 0.000 1.070 137 S HN 0.577 nan 8.310 nan 0.000 0.480 138 L N 4.825 125.955 121.223 -0.154 0.000 2.277 138 L HA 0.423 4.763 4.340 -0.000 0.000 0.284 138 L C -0.638 176.042 176.870 -0.318 0.000 1.028 138 L CA -0.093 54.671 54.840 -0.126 0.000 0.835 138 L CB 0.087 42.102 42.059 -0.074 0.000 1.215 138 L HN 0.742 nan 8.230 nan 0.000 0.425 139 H N 3.329 122.291 119.070 -0.179 0.000 2.463 139 H HA 0.504 5.060 4.556 -0.000 0.000 0.332 139 H C -0.700 174.340 175.328 -0.479 0.000 1.127 139 H CA -0.742 55.084 56.048 -0.369 0.000 1.238 139 H CB 2.872 32.329 29.762 -0.508 0.000 1.478 139 H HN 0.204 nan 8.280 nan 0.000 0.499 140 V N 4.130 123.779 119.914 -0.442 0.000 2.483 140 V HA 0.171 4.291 4.120 -0.000 0.000 0.297 140 V C -1.145 174.730 176.094 -0.365 0.000 1.027 140 V CA -0.728 61.350 62.300 -0.369 0.000 0.855 140 V CB 1.050 32.714 31.823 -0.265 0.000 0.995 140 V HN 0.572 nan 8.190 nan 0.000 0.424 141 Y N 2.253 122.544 120.300 -0.016 0.000 2.341 141 Y HA 0.684 5.234 4.550 -0.000 0.000 0.338 141 Y C 0.358 176.264 175.900 0.011 0.000 0.965 141 Y CA -0.801 57.301 58.100 0.004 0.000 1.108 141 Y CB 2.313 40.757 38.460 -0.026 0.000 1.180 141 Y HN 0.534 nan 8.280 nan 0.000 0.458 142 S N 5.299 121.124 115.700 0.208 0.000 2.733 142 S HA 0.651 5.121 4.470 -0.000 0.000 0.294 142 S C -2.964 171.708 174.600 0.120 0.000 1.149 142 S CA -1.661 56.618 58.200 0.132 0.000 1.034 142 S CB 1.075 64.343 63.200 0.113 0.000 1.015 142 S HN 0.275 nan 8.310 nan 0.000 0.486 143 P HA 0.376 nan 4.420 nan 0.000 0.275 143 P C -2.749 174.593 177.300 0.069 0.000 1.266 143 P CA -1.440 61.698 63.100 0.064 0.000 0.793 143 P CB -0.403 31.322 31.700 0.041 0.000 1.074 144 P HA -0.055 nan 4.420 nan 0.000 0.263 144 P C -0.385 176.924 177.300 0.016 0.000 1.168 144 P CA 0.559 63.681 63.100 0.038 0.000 0.759 144 P CB -0.039 31.657 31.700 -0.007 0.000 0.782 145 L N 0.928 122.137 121.223 -0.022 0.000 2.416 145 L HA 0.338 4.678 4.340 -0.000 0.000 0.272 145 L C 0.889 177.718 176.870 -0.068 0.000 1.161 145 L CA -0.183 54.596 54.840 -0.102 0.000 0.845 145 L CB 0.800 42.659 42.059 -0.334 0.000 1.119 145 L HN 0.234 nan 8.230 nan 0.000 0.464 146 E N 1.918 122.091 120.200 -0.044 0.000 2.118 146 E HA 0.169 4.519 4.350 -0.000 0.000 0.203 146 E C -0.116 176.466 176.600 -0.030 0.000 0.958 146 E CA 0.592 56.975 56.400 -0.029 0.000 0.957 146 E CB 0.431 30.123 29.700 -0.013 0.000 1.205 146 E HN 0.885 nan 8.360 nan 0.000 0.494 150 V N 4.501 124.327 119.914 -0.146 0.000 2.383 150 V HA 0.587 4.707 4.120 -0.000 0.000 0.275 150 V C -0.208 175.776 176.094 -0.184 0.000 1.036 150 V CA -0.479 61.795 62.300 -0.042 0.000 0.889 150 V CB 0.058 31.874 31.823 -0.012 0.000 0.985 150 V HN 0.835 nan 8.190 nan 0.000 0.459 151 F N 2.750 122.672 119.950 -0.047 0.000 2.450 151 F HA 0.570 5.097 4.527 -0.000 0.000 0.328 151 F C 0.909 176.678 175.800 -0.051 0.000 1.068 151 F CA -0.790 57.178 58.000 -0.052 0.000 1.007 151 F CB 1.118 40.062 39.000 -0.093 0.000 1.251 151 F HN 0.544 nan 8.300 nan 0.000 0.492 152 E N 0.000 120.309 120.200 0.182 0.000 2.725 152 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 152 E CA 0.000 56.463 56.400 0.105 0.000 0.976 152 E CB 0.000 29.747 29.700 0.079 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440