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 2obx_1_E DATA FIRST_RESID 10 DATA SEQUENCE ETVRIAVVRA RWHADIVDQC VSAFEAEMAD IGGDRFAVDV FDVPGAYEIP DATA SEQUENCE LHARTLAETG RYGAVLGTAF VVNGGIYRHE FVASAVIDGM MNVQLSTGVP DATA SEQUENCE VLSAVLTPHN YHDSAEHHRF FFEHFTVKGK EAARACVEIL AAREKI 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.543 176.600 -0.095 0.000 1.382 10 E CA 0.000 56.359 56.400 -0.068 0.000 0.976 10 E CB 0.000 29.659 29.700 -0.068 0.000 0.812 11 T N 2.054 116.553 114.554 -0.092 0.000 2.888 11 T HA 0.266 4.616 4.350 0.001 0.000 0.301 11 T C -0.068 174.581 174.700 -0.085 0.000 1.001 11 T CA 0.067 62.098 62.100 -0.114 0.000 1.147 11 T CB 1.439 70.261 68.868 -0.076 0.000 0.931 11 T HN 0.028 nan 8.240 nan 0.000 0.541 12 V N 5.488 125.338 119.914 -0.108 0.000 2.465 12 V HA 0.337 4.457 4.120 0.001 0.000 0.279 12 V C 0.613 176.806 176.094 0.165 0.000 1.045 12 V CA -0.626 61.696 62.300 0.036 0.000 0.938 12 V CB 1.015 32.907 31.823 0.115 0.000 0.986 12 V HN 0.716 nan 8.190 nan 0.000 0.467 13 R N 4.244 124.829 120.500 0.141 0.000 2.294 13 R HA 0.585 4.925 4.340 0.001 0.000 0.319 13 R C -1.285 175.253 176.300 0.396 0.000 0.984 13 R CA -0.744 55.482 56.100 0.209 0.000 0.861 13 R CB 1.499 31.808 30.300 0.014 0.000 1.104 13 R HN 0.455 nan 8.270 nan 0.000 0.451 14 I N 2.115 122.933 120.570 0.412 0.000 2.377 14 I HA 0.317 4.487 4.170 0.001 0.000 0.293 14 I C 0.057 176.391 176.117 0.362 0.000 0.987 14 I CA -0.366 61.160 61.300 0.376 0.000 1.185 14 I CB 1.843 40.019 38.000 0.292 0.000 1.341 14 I HN 0.644 nan 8.210 nan 0.000 0.455 15 A N 6.179 129.074 122.820 0.124 0.000 2.305 15 A HA 0.817 5.137 4.320 0.001 0.000 0.322 15 A C -0.827 176.758 177.584 0.003 0.000 1.187 15 A CA -0.522 51.458 52.037 -0.095 0.000 0.825 15 A CB 0.936 19.429 19.000 -0.845 0.000 1.164 15 A HN 0.434 nan 8.150 nan 0.000 0.498 16 V N 3.124 123.109 119.914 0.118 0.000 2.409 16 V HA 0.345 4.466 4.120 0.001 0.000 0.291 16 V C -0.430 175.739 176.094 0.124 0.000 1.020 16 V CA -0.472 61.855 62.300 0.044 0.000 0.848 16 V CB 1.577 33.421 31.823 0.035 0.000 0.990 16 V HN 0.610 nan 8.190 nan 0.000 0.430 17 V N 6.815 126.759 119.914 0.050 0.000 2.294 17 V HA 0.439 4.560 4.120 0.001 0.000 0.272 17 V C 0.332 176.470 176.094 0.073 0.000 1.027 17 V CA -0.625 61.742 62.300 0.111 0.000 0.823 17 V CB 0.936 32.802 31.823 0.073 0.000 1.030 17 V HN 0.969 nan 8.190 nan 0.000 0.457 18 R N 3.980 124.540 120.500 0.100 0.000 2.460 18 R HA 0.886 5.227 4.340 0.001 0.000 0.303 18 R C -0.165 176.199 176.300 0.107 0.000 0.968 18 R CA -0.472 55.681 56.100 0.089 0.000 0.889 18 R CB 1.735 32.087 30.300 0.088 0.000 1.123 18 R HN 0.526 nan 8.270 nan 0.000 0.455 19 A N 2.325 125.221 122.820 0.127 0.000 2.304 19 A HA 0.326 4.646 4.320 0.001 0.000 0.271 19 A C 0.387 178.088 177.584 0.195 0.000 1.091 19 A CA -0.842 51.291 52.037 0.160 0.000 0.812 19 A CB 0.594 19.701 19.000 0.178 0.000 1.056 19 A HN 0.816 nan 8.150 nan 0.000 0.489 20 R N -0.317 120.317 120.500 0.223 0.000 2.334 20 R HA 0.025 4.365 4.340 0.001 0.000 0.216 20 R C -0.978 175.444 176.300 0.204 0.000 0.905 20 R CA -0.101 56.106 56.100 0.178 0.000 1.064 20 R CB -0.100 30.262 30.300 0.103 0.000 1.046 20 R HN 0.731 nan 8.270 nan 0.000 0.508 21 W N 2.507 123.853 121.300 0.077 0.000 2.266 21 W HA 0.123 4.784 4.660 0.001 0.000 0.317 21 W C 0.825 177.432 176.519 0.147 0.000 1.310 21 W CA 0.571 57.947 57.345 0.051 0.000 1.207 21 W CB 0.210 29.756 29.460 0.144 0.000 1.199 21 W HN 0.295 nan 8.180 nan 0.000 0.544 22 H N 1.253 120.483 119.070 0.266 0.000 2.791 22 H HA -0.255 4.301 4.556 0.001 0.000 0.302 22 H C 1.456 176.857 175.328 0.122 0.000 1.198 22 H CA 0.709 56.882 56.048 0.207 0.000 1.145 22 H CB -1.561 28.363 29.762 0.270 0.000 1.385 22 H HN 0.651 nan 8.280 nan 0.000 0.409 23 A N 0.629 123.550 122.820 0.168 0.000 1.903 23 A HA -0.300 4.021 4.320 0.001 0.000 0.219 23 A C 2.345 180.004 177.584 0.125 0.000 1.191 23 A CA 2.233 54.349 52.037 0.133 0.000 0.638 23 A CB -0.281 18.774 19.000 0.092 0.000 0.823 23 A HN 0.574 nan 8.150 nan 0.000 0.451 24 D N 0.005 120.500 120.400 0.157 0.000 2.126 24 D HA -0.195 4.445 4.640 0.001 0.000 0.190 24 D C 1.819 178.232 176.300 0.190 0.000 1.001 24 D CA 2.034 56.170 54.000 0.226 0.000 0.841 24 D CB -0.259 40.739 40.800 0.330 0.000 0.949 24 D HN 0.535 nan 8.370 nan 0.000 0.446 25 I N -0.050 120.535 120.570 0.026 0.000 2.286 25 I HA -0.201 3.970 4.170 0.001 0.000 0.245 25 I C 2.648 178.527 176.117 -0.397 0.000 1.104 25 I CA 0.301 61.401 61.300 -0.332 0.000 1.397 25 I CB -0.128 37.414 38.000 -0.764 0.000 1.072 25 I HN -0.081 nan 8.210 nan 0.000 0.417 26 V N 0.887 120.697 119.914 -0.172 0.000 2.332 26 V HA -0.312 3.809 4.120 0.001 0.000 0.248 26 V C 1.969 178.144 176.094 0.136 0.000 1.055 26 V CA 1.991 64.350 62.300 0.099 0.000 1.038 26 V CB -0.707 31.215 31.823 0.163 0.000 0.651 26 V HN 0.405 nan 8.190 nan 0.000 0.450 27 D N -0.697 119.749 120.400 0.076 0.000 2.263 27 D HA -0.138 4.503 4.640 0.001 0.000 0.208 27 D C 2.332 178.650 176.300 0.030 0.000 0.971 27 D CA 0.710 54.751 54.000 0.069 0.000 0.867 27 D CB -0.183 40.665 40.800 0.079 0.000 0.929 27 D HN 0.384 nan 8.370 nan 0.000 0.492 28 Q N -0.115 119.662 119.800 -0.040 0.000 2.124 28 Q HA -0.105 4.235 4.340 0.001 0.000 0.202 28 Q C 2.401 178.384 176.000 -0.028 0.000 0.977 28 Q CA 0.563 56.275 55.803 -0.153 0.000 0.850 28 Q CB -0.828 27.655 28.738 -0.425 0.000 0.901 28 Q HN 0.406 nan 8.270 nan 0.000 0.429 29 C N -0.259 119.101 119.300 0.101 0.000 2.466 29 C HA -0.019 4.441 4.460 0.001 0.000 0.278 29 C C 2.685 177.702 174.990 0.045 0.000 1.288 29 C CA 0.492 59.530 59.018 0.034 0.000 1.722 29 C CB -0.826 26.907 27.740 -0.012 0.000 2.017 29 C HN 0.273 nan 8.230 nan 0.000 0.488 30 V N 2.316 122.270 119.914 0.067 0.000 2.261 30 V HA -0.163 3.958 4.120 0.001 0.000 0.246 30 V C 2.960 179.145 176.094 0.153 0.000 1.047 30 V CA 2.574 64.935 62.300 0.102 0.000 1.015 30 V CB -1.237 30.636 31.823 0.083 0.000 0.642 30 V HN 0.805 nan 8.190 nan 0.000 0.446 31 S N 1.363 117.114 115.700 0.084 0.000 2.356 31 S HA -0.158 4.313 4.470 0.001 0.000 0.223 31 S C 2.135 176.764 174.600 0.049 0.000 1.032 31 S CA 1.461 59.697 58.200 0.061 0.000 1.005 31 S CB -0.656 62.562 63.200 0.030 0.000 0.867 31 S HN 0.584 nan 8.310 nan 0.000 0.449 32 A N 1.102 123.940 122.820 0.031 0.000 1.940 32 A HA 0.032 4.352 4.320 0.001 0.000 0.219 32 A C 1.974 179.588 177.584 0.049 0.000 1.176 32 A CA 1.585 53.627 52.037 0.007 0.000 0.631 32 A CB -1.145 17.835 19.000 -0.032 0.000 0.814 32 A HN 0.635 nan 8.150 nan 0.000 0.446 33 F N 0.863 120.774 119.950 -0.065 0.000 2.051 33 F HA -0.154 4.374 4.527 0.001 0.000 0.296 33 F C 2.197 177.968 175.800 -0.047 0.000 1.122 33 F CA 2.229 60.191 58.000 -0.065 0.000 1.201 33 F CB -0.606 38.359 39.000 -0.057 0.000 0.978 33 F HN 0.365 nan 8.300 nan 0.000 0.472 34 E N 0.249 120.443 120.200 -0.010 0.000 2.070 34 E HA -0.278 4.073 4.350 0.001 0.000 0.197 34 E C 2.318 178.833 176.600 -0.143 0.000 1.004 34 E CA 1.324 57.650 56.400 -0.124 0.000 0.805 34 E CB -0.564 29.152 29.700 0.027 0.000 0.744 34 E HN 0.516 nan 8.360 nan 0.000 0.451 35 A N 1.138 123.913 122.820 -0.076 0.000 1.972 35 A HA -0.209 4.111 4.320 0.001 0.000 0.219 35 A C 2.021 179.548 177.584 -0.096 0.000 1.169 35 A CA 1.241 53.239 52.037 -0.066 0.000 0.635 35 A CB -0.215 18.763 19.000 -0.037 0.000 0.810 35 A HN 0.090 nan 8.150 nan 0.000 0.446 36 E N -1.304 118.814 120.200 -0.137 0.000 2.170 36 E HA -0.056 4.295 4.350 0.001 0.000 0.191 36 E C 1.800 178.275 176.600 -0.209 0.000 0.981 36 E CA 0.816 57.128 56.400 -0.146 0.000 0.830 36 E CB -0.125 29.496 29.700 -0.132 0.000 0.775 36 E HN 0.536 nan 8.360 nan 0.000 0.470 37 M N 0.220 119.611 119.600 -0.348 0.000 2.296 37 M HA -0.034 4.447 4.480 0.001 0.000 0.265 37 M C 1.827 178.031 176.300 -0.160 0.000 1.064 37 M CA 1.066 56.130 55.300 -0.392 0.000 1.109 37 M CB -0.107 32.099 32.600 -0.657 0.000 1.396 37 M HN 0.062 nan 8.290 nan 0.000 0.430 38 A N -1.341 121.410 122.820 -0.115 0.000 1.984 38 A HA -0.053 4.267 4.320 0.001 0.000 0.214 38 A C 2.023 179.594 177.584 -0.022 0.000 1.173 38 A CA 1.277 53.292 52.037 -0.036 0.000 0.673 38 A CB -0.627 18.352 19.000 -0.034 0.000 0.830 38 A HN 0.464 nan 8.150 nan 0.000 0.453 39 D N 0.661 121.034 120.400 -0.045 0.000 2.144 39 D HA -0.086 4.554 4.640 0.001 0.000 0.200 39 D C 1.147 177.436 176.300 -0.018 0.000 0.978 39 D CA 1.357 55.338 54.000 -0.031 0.000 0.833 39 D CB -0.039 40.736 40.800 -0.042 0.000 0.961 39 D HN 0.578 nan 8.370 nan 0.000 0.470 40 I N -3.015 117.540 120.570 -0.025 0.000 3.261 40 I HA 0.548 4.718 4.170 0.001 0.000 0.341 40 I C 0.443 176.595 176.117 0.058 0.000 1.355 40 I CA -0.278 61.021 61.300 -0.002 0.000 1.070 40 I CB 0.596 38.578 38.000 -0.030 0.000 1.742 40 I HN -0.003 nan 8.210 nan 0.000 0.498 41 G N 1.323 110.171 108.800 0.079 0.000 2.332 41 G HA2 -0.036 3.924 3.960 0.001 0.000 0.216 41 G HA3 -0.036 3.924 3.960 0.001 0.000 0.216 41 G C 0.477 175.451 174.900 0.122 0.000 1.041 41 G CA -0.546 44.641 45.100 0.144 0.000 0.836 41 G HN 0.872 nan 8.290 nan 0.000 0.530 42 G N -1.004 107.833 108.800 0.062 0.000 2.614 42 G HA2 0.424 4.385 3.960 0.001 0.000 0.229 42 G HA3 0.424 4.385 3.960 0.001 0.000 0.229 42 G C 1.033 175.937 174.900 0.005 0.000 1.232 42 G CA 1.958 47.080 45.100 0.037 0.000 0.857 42 G HN 1.873 nan 8.290 nan 0.000 0.560 43 D N -1.171 119.228 120.400 -0.002 0.000 2.719 43 D HA -0.281 4.360 4.640 0.001 0.000 0.170 43 D C 2.086 178.327 176.300 -0.098 0.000 1.631 43 D CA 3.298 57.275 54.000 -0.037 0.000 1.883 43 D CB -1.606 39.169 40.800 -0.041 0.000 1.378 43 D HN 1.517 nan 8.370 nan 0.000 0.448 44 R N -0.659 119.737 120.500 -0.173 0.000 2.148 44 R HA 0.528 4.869 4.340 0.001 0.000 0.223 44 R C 1.082 176.984 176.300 -0.663 0.000 1.088 44 R CA 1.657 57.491 56.100 -0.444 0.000 0.985 44 R CB -0.485 29.457 30.300 -0.596 0.000 0.880 44 R HN 1.002 nan 8.270 nan 0.000 0.451 45 F N -1.334 118.606 119.950 -0.017 0.000 2.551 45 F HA 0.708 5.235 4.527 0.001 0.000 0.316 45 F C 0.238 176.035 175.800 -0.004 0.000 1.089 45 F CA -1.476 56.519 58.000 -0.008 0.000 0.915 45 F CB 2.568 41.554 39.000 -0.024 0.000 1.186 45 F HN 0.161 nan 8.300 nan 0.000 0.456 46 A N 2.036 124.984 122.820 0.213 0.000 2.343 46 A HA 0.814 5.134 4.320 0.001 0.000 0.316 46 A C -1.479 176.218 177.584 0.189 0.000 1.104 46 A CA -0.726 51.398 52.037 0.145 0.000 0.768 46 A CB 1.289 20.346 19.000 0.096 0.000 1.213 46 A HN 0.538 nan 8.150 nan 0.000 0.456 47 V N 3.137 123.143 119.914 0.154 0.000 2.347 47 V HA 0.330 4.451 4.120 0.001 0.000 0.280 47 V C -0.935 175.266 176.094 0.178 0.000 1.021 47 V CA -0.621 61.796 62.300 0.196 0.000 0.847 47 V CB 1.428 33.349 31.823 0.165 0.000 0.990 47 V HN 0.846 nan 8.190 nan 0.000 0.444 48 D N 3.729 124.274 120.400 0.243 0.000 2.280 48 D HA 0.435 5.075 4.640 0.001 0.000 0.236 48 D C -0.389 175.930 176.300 0.033 0.000 1.082 48 D CA -0.114 53.961 54.000 0.125 0.000 0.834 48 D CB 2.272 43.255 40.800 0.305 0.000 1.100 48 D HN 0.249 nan 8.370 nan 0.000 0.486 49 V N 3.430 123.255 119.914 -0.149 0.000 2.407 49 V HA 0.411 4.532 4.120 0.001 0.000 0.278 49 V C -0.305 175.602 176.094 -0.311 0.000 1.037 49 V CA -0.533 61.715 62.300 -0.086 0.000 0.900 49 V CB 0.356 32.170 31.823 -0.015 0.000 0.983 49 V HN 0.303 nan 8.190 nan 0.000 0.459 50 F N 1.889 121.873 119.950 0.056 0.000 2.532 50 F HA 0.557 5.085 4.527 0.001 0.000 0.321 50 F C 0.201 176.059 175.800 0.095 0.000 1.089 50 F CA -0.948 57.111 58.000 0.098 0.000 0.926 50 F CB 1.600 40.683 39.000 0.139 0.000 1.168 50 F HN 0.384 nan 8.300 nan 0.000 0.459 51 D N 1.554 122.099 120.400 0.243 0.000 2.175 51 D HA 0.585 5.225 4.640 0.001 0.000 0.248 51 D C -0.803 175.527 176.300 0.050 0.000 1.047 51 D CA -0.120 53.959 54.000 0.131 0.000 0.883 51 D CB 2.458 43.310 40.800 0.087 0.000 1.180 51 D HN 0.186 nan 8.370 nan 0.000 0.438 52 V N 2.867 122.793 119.914 0.020 0.000 3.007 52 V HA 0.227 4.348 4.120 0.001 0.000 0.311 52 V C -1.748 174.371 176.094 0.042 0.000 1.120 52 V CA -1.764 60.498 62.300 -0.062 0.000 0.980 52 V CB 2.611 34.368 31.823 -0.109 0.000 1.033 52 V HN 0.323 nan 8.190 nan 0.000 0.429 53 P HA 0.080 nan 4.420 nan 0.000 0.210 53 P C 0.316 177.789 177.300 0.288 0.000 1.191 53 P CA 1.174 64.365 63.100 0.152 0.000 0.917 53 P CB 0.147 31.927 31.700 0.133 0.000 0.778 54 G N -2.784 106.145 108.800 0.215 0.000 2.569 54 G HA2 0.472 4.432 3.960 0.001 0.000 0.300 54 G HA3 0.472 4.432 3.960 0.001 0.000 0.300 54 G C 0.699 175.633 174.900 0.057 0.000 1.269 54 G CA 0.017 45.201 45.100 0.139 0.000 0.959 54 G HN 0.153 nan 8.290 nan 0.000 0.478 55 A N -0.160 122.659 122.820 -0.001 0.000 1.958 55 A HA -0.194 4.127 4.320 0.001 0.000 0.221 55 A C 1.942 179.557 177.584 0.052 0.000 1.178 55 A CA 2.120 54.171 52.037 0.023 0.000 0.642 55 A CB -0.779 18.220 19.000 -0.002 0.000 0.816 55 A HN 0.838 nan 8.150 nan 0.000 0.453 56 Y N 0.460 120.713 120.300 -0.078 0.000 2.483 56 Y HA -0.094 4.456 4.550 0.000 0.000 0.291 56 Y C 1.808 177.688 175.900 -0.033 0.000 1.143 56 Y CA 1.796 59.862 58.100 -0.056 0.000 1.289 56 Y CB -0.076 38.343 38.460 -0.068 0.000 0.983 56 Y HN 0.409 nan 8.280 nan 0.000 0.556 57 E N -0.548 119.644 120.200 -0.012 0.000 2.400 57 E HA 0.028 4.379 4.350 0.001 0.000 0.195 57 E C 2.095 178.649 176.600 -0.077 0.000 1.012 57 E CA 0.440 56.797 56.400 -0.072 0.000 0.875 57 E CB -0.154 29.520 29.700 -0.042 0.000 0.859 57 E HN 0.488 nan 8.360 nan 0.000 0.498 58 I N 1.317 121.857 120.570 -0.049 0.000 2.118 58 I HA -0.237 3.933 4.170 0.001 0.000 0.241 58 I C -0.749 175.348 176.117 -0.032 0.000 1.070 58 I CA 1.277 62.565 61.300 -0.020 0.000 1.327 58 I CB -1.411 36.582 38.000 -0.012 0.000 1.034 58 I HN 0.110 nan 8.210 nan 0.000 0.405 59 P HA -0.220 nan 4.420 nan 0.000 0.213 59 P C 1.903 179.163 177.300 -0.067 0.000 1.170 59 P CA 1.362 64.412 63.100 -0.084 0.000 0.902 59 P CB -0.035 31.590 31.700 -0.125 0.000 0.789 60 L N -1.606 119.573 121.223 -0.074 0.000 2.042 60 L HA -0.199 4.141 4.340 0.001 0.000 0.210 60 L C 2.302 179.175 176.870 0.005 0.000 1.076 60 L CA 2.067 56.882 54.840 -0.042 0.000 0.749 60 L CB -1.466 40.566 42.059 -0.045 0.000 0.893 60 L HN 0.001 nan 8.230 nan 0.000 0.432 61 H N -0.575 118.431 119.070 -0.107 0.000 2.321 61 H HA -0.010 4.546 4.556 0.001 0.000 0.300 61 H C 2.150 177.375 175.328 -0.172 0.000 1.087 61 H CA 1.599 57.570 56.048 -0.129 0.000 1.319 61 H CB -0.269 29.428 29.762 -0.109 0.000 1.379 61 H HN 0.440 nan 8.280 nan 0.000 0.501 62 A N 0.691 123.468 122.820 -0.071 0.000 1.940 62 A HA -0.202 4.119 4.320 0.001 0.000 0.219 62 A C 2.435 179.934 177.584 -0.142 0.000 1.176 62 A CA 1.740 53.692 52.037 -0.142 0.000 0.631 62 A CB -0.596 18.351 19.000 -0.090 0.000 0.814 62 A HN 0.439 nan 8.150 nan 0.000 0.446 63 R N -0.769 119.670 120.500 -0.101 0.000 2.070 63 R HA -0.125 4.215 4.340 0.001 0.000 0.233 63 R C 2.161 178.402 176.300 -0.098 0.000 1.137 63 R CA 2.115 58.166 56.100 -0.082 0.000 0.945 63 R CB -0.704 29.559 30.300 -0.061 0.000 0.845 63 R HN 0.488 nan 8.270 nan 0.000 0.430 64 T N 1.696 116.175 114.554 -0.125 0.000 2.720 64 T HA -0.124 4.226 4.350 0.001 0.000 0.268 64 T C 1.832 176.426 174.700 -0.177 0.000 1.037 64 T CA 1.275 63.292 62.100 -0.138 0.000 1.144 64 T CB -0.118 68.656 68.868 -0.156 0.000 0.864 64 T HN 0.189 nan 8.240 nan 0.000 0.444 65 L N 0.411 121.459 121.223 -0.291 0.000 2.109 65 L HA -0.013 4.328 4.340 0.001 0.000 0.207 65 L C 2.971 179.782 176.870 -0.097 0.000 1.086 65 L CA 0.945 55.593 54.840 -0.319 0.000 0.760 65 L CB -0.547 41.127 42.059 -0.642 0.000 0.910 65 L HN 0.258 nan 8.230 nan 0.000 0.437 66 A N -0.038 122.725 122.820 -0.095 0.000 1.898 66 A HA -0.195 4.126 4.320 0.001 0.000 0.216 66 A C 1.972 179.566 177.584 0.016 0.000 1.181 66 A CA 1.310 53.340 52.037 -0.012 0.000 0.620 66 A CB -0.407 18.572 19.000 -0.036 0.000 0.819 66 A HN 0.437 nan 8.150 nan 0.000 0.442 67 E N -0.087 120.105 120.200 -0.013 0.000 2.515 67 E HA -0.082 4.268 4.350 0.001 0.000 0.201 67 E C 1.487 178.090 176.600 0.006 0.000 1.071 67 E CA 1.008 57.404 56.400 -0.006 0.000 0.880 67 E CB -0.297 29.391 29.700 -0.020 0.000 0.828 67 E HN 0.845 nan 8.360 nan 0.000 0.540 68 T N -3.738 110.832 114.554 0.028 0.000 3.081 68 T HA 0.199 4.550 4.350 0.001 0.000 0.250 68 T C 1.681 176.393 174.700 0.019 0.000 1.100 68 T CA 0.363 62.481 62.100 0.029 0.000 1.038 68 T CB 0.439 69.340 68.868 0.055 0.000 0.962 68 T HN 0.217 nan 8.240 nan 0.000 0.516 69 G N 2.104 110.925 108.800 0.034 0.000 2.196 69 G HA2 -0.366 3.594 3.960 0.001 0.000 0.268 69 G HA3 -0.366 3.594 3.960 0.001 0.000 0.268 69 G C 1.153 176.037 174.900 -0.026 0.000 0.975 69 G CA 0.570 45.678 45.100 0.014 0.000 0.648 69 G HN 0.562 nan 8.290 nan 0.000 0.538 70 R N -1.199 119.257 120.500 -0.073 0.000 2.189 70 R HA 0.126 4.467 4.340 0.001 0.000 0.218 70 R C 0.187 176.181 176.300 -0.510 0.000 1.074 70 R CA 0.911 56.817 56.100 -0.323 0.000 0.991 70 R CB 0.061 30.064 30.300 -0.495 0.000 0.883 70 R HN 0.522 nan 8.270 nan 0.000 0.457 71 Y N -1.608 118.710 120.300 0.030 0.000 2.429 71 Y HA 0.350 4.901 4.550 0.001 0.000 0.342 71 Y C 1.369 177.300 175.900 0.052 0.000 1.004 71 Y CA -0.916 57.216 58.100 0.053 0.000 1.075 71 Y CB 1.549 40.039 38.460 0.050 0.000 1.214 71 Y HN -0.113 nan 8.280 nan 0.000 0.455 72 G N 0.746 109.678 108.800 0.221 0.000 2.744 72 G HA2 0.411 4.371 3.960 0.001 0.000 0.211 72 G HA3 0.411 4.371 3.960 0.001 0.000 0.211 72 G C 0.117 175.108 174.900 0.151 0.000 1.143 72 G CA 0.760 45.959 45.100 0.165 0.000 0.788 72 G HN 0.870 nan 8.290 nan 0.000 0.534 73 A N -1.855 121.070 122.820 0.175 0.000 2.489 73 A HA 0.570 4.891 4.320 0.001 0.000 0.293 73 A C -1.869 175.760 177.584 0.076 0.000 1.004 73 A CA -0.409 51.691 52.037 0.104 0.000 0.626 73 A CB 0.642 19.692 19.000 0.083 0.000 1.345 73 A HN 0.654 nan 8.150 nan 0.000 0.447 74 V N 0.169 120.086 119.914 0.004 0.000 2.841 74 V HA 0.719 4.840 4.120 0.001 0.000 0.310 74 V C -1.064 174.983 176.094 -0.078 0.000 1.090 74 V CA -0.509 61.754 62.300 -0.061 0.000 0.930 74 V CB 1.621 33.377 31.823 -0.111 0.000 1.014 74 V HN 1.266 nan 8.190 nan 0.000 0.425 75 L N 3.496 124.645 121.223 -0.124 0.000 2.305 75 L HA 0.922 5.262 4.340 0.001 0.000 0.284 75 L C 0.321 177.091 176.870 -0.167 0.000 1.013 75 L CA 0.141 54.855 54.840 -0.210 0.000 0.819 75 L CB 1.211 42.986 42.059 -0.473 0.000 1.227 75 L HN 0.793 nan 8.230 nan 0.000 0.417 76 G N 2.358 111.081 108.800 -0.129 0.000 2.335 76 G HA2 0.535 4.496 3.960 0.001 0.000 0.316 76 G HA3 0.535 4.496 3.960 0.001 0.000 0.316 76 G C -0.895 173.956 174.900 -0.082 0.000 1.129 76 G CA -0.277 44.776 45.100 -0.079 0.000 0.899 76 G HN 0.668 nan 8.290 nan 0.000 0.448 77 T N -0.171 114.359 114.554 -0.039 0.000 2.916 77 T HA 0.764 5.114 4.350 0.001 0.000 0.298 77 T C -0.450 174.306 174.700 0.095 0.000 1.031 77 T CA 0.292 62.389 62.100 -0.005 0.000 0.993 77 T CB 1.291 70.131 68.868 -0.047 0.000 1.045 77 T HN 1.566 nan 8.240 nan 0.000 0.454 78 A N 3.577 126.498 122.820 0.169 0.000 2.564 78 A HA 0.756 5.076 4.320 0.001 0.000 0.291 78 A C -2.101 175.712 177.584 0.381 0.000 1.102 78 A CA -0.784 51.395 52.037 0.236 0.000 0.660 78 A CB 1.002 20.087 19.000 0.141 0.000 1.283 78 A HN 0.870 nan 8.150 nan 0.000 0.430 79 F N 1.409 121.420 119.950 0.101 0.000 2.500 79 F HA 0.571 5.098 4.527 0.001 0.000 0.349 79 F C -1.018 174.710 175.800 -0.120 0.000 1.127 79 F CA -0.688 57.289 58.000 -0.038 0.000 0.998 79 F CB 1.545 40.359 39.000 -0.309 0.000 1.237 79 F HN 0.357 nan 8.300 nan 0.000 0.439 80 V N 7.468 127.232 119.914 -0.250 0.000 2.313 80 V HA 0.373 4.494 4.120 0.001 0.000 0.278 80 V C -0.281 175.530 176.094 -0.473 0.000 1.017 80 V CA -0.583 61.550 62.300 -0.278 0.000 0.823 80 V CB 1.044 32.816 31.823 -0.085 0.000 1.010 80 V HN 0.564 nan 8.190 nan 0.000 0.443 81 V N 2.182 121.726 119.914 -0.618 0.000 3.103 81 V HA 0.707 4.828 4.120 0.001 0.000 0.318 81 V C -0.192 175.471 176.094 -0.719 0.000 1.114 81 V CA -1.062 60.792 62.300 -0.743 0.000 1.020 81 V CB 2.235 33.627 31.823 -0.719 0.000 1.085 81 V HN 0.690 nan 8.190 nan 0.000 0.446 82 N N 1.693 119.871 118.700 -0.869 0.000 2.406 82 N HA 0.431 5.172 4.740 0.001 0.000 0.251 82 N C 0.788 176.184 175.510 -0.189 0.000 1.069 82 N CA 0.377 53.113 53.050 -0.524 0.000 0.947 82 N CB 1.212 39.472 38.487 -0.377 0.000 1.111 82 N HN 1.056 nan 8.380 nan 0.000 0.497 83 G N 1.635 110.394 108.800 -0.068 0.000 3.088 83 G HA2 0.284 4.245 3.960 0.001 0.000 0.212 83 G HA3 0.284 4.245 3.960 0.001 0.000 0.212 83 G C 0.943 175.796 174.900 -0.078 0.000 1.173 83 G CA 0.029 45.118 45.100 -0.019 0.000 0.779 83 G HN 1.050 nan 8.290 nan 0.000 0.540 84 G N -0.295 108.451 108.800 -0.090 0.000 2.179 84 G HA2 -0.305 3.655 3.960 0.001 0.000 0.260 84 G HA3 -0.305 3.655 3.960 0.001 0.000 0.260 84 G C 1.025 175.846 174.900 -0.132 0.000 0.977 84 G CA 0.633 45.662 45.100 -0.118 0.000 0.641 84 G HN 0.461 nan 8.290 nan 0.000 0.533 85 I N -1.891 118.583 120.570 -0.159 0.000 3.570 85 I HA 0.315 4.486 4.170 0.001 0.000 0.270 85 I C 0.889 176.723 176.117 -0.470 0.000 1.162 85 I CA -0.024 61.052 61.300 -0.374 0.000 1.413 85 I CB 0.277 37.953 38.000 -0.540 0.000 1.437 85 I HN 0.097 nan 8.210 nan 0.000 0.457 86 Y N 1.106 121.427 120.300 0.036 0.000 2.567 86 Y HA 0.504 5.055 4.550 0.001 0.000 0.333 86 Y C 0.157 176.108 175.900 0.085 0.000 1.106 86 Y CA -1.015 57.117 58.100 0.054 0.000 1.157 86 Y CB 0.753 39.240 38.460 0.045 0.000 1.277 86 Y HN -0.180 nan 8.280 nan 0.000 0.490 87 R N 1.797 122.471 120.500 0.291 0.000 2.357 87 R HA 0.123 4.464 4.340 0.001 0.000 0.296 87 R C 0.334 176.768 176.300 0.224 0.000 1.052 87 R CA -0.442 55.796 56.100 0.230 0.000 0.988 87 R CB 0.470 30.908 30.300 0.231 0.000 1.025 87 R HN 0.849 nan 8.270 nan 0.000 0.469 88 H N 1.206 120.269 119.070 -0.012 0.000 2.622 88 H HA 0.115 4.672 4.556 0.001 0.000 0.269 88 H C 0.271 175.525 175.328 -0.122 0.000 0.977 88 H CA 0.072 56.084 56.048 -0.061 0.000 1.179 88 H CB 0.374 30.075 29.762 -0.101 0.000 1.458 88 H HN 0.543 nan 8.280 nan 0.000 0.531 89 E N 1.161 120.950 120.200 -0.685 0.000 2.118 89 E HA -0.096 4.255 4.350 0.001 0.000 0.195 89 E C 1.486 177.792 176.600 -0.490 0.000 0.992 89 E CA 1.550 57.527 56.400 -0.706 0.000 0.804 89 E CB -0.552 28.681 29.700 -0.779 0.000 0.741 89 E HN 0.450 nan 8.360 nan 0.000 0.458 90 F N -0.231 119.642 119.950 -0.128 0.000 2.171 90 F HA -0.162 4.365 4.527 0.000 0.000 0.300 90 F C 2.223 177.987 175.800 -0.059 0.000 1.090 90 F CA 0.605 58.556 58.000 -0.081 0.000 1.293 90 F CB -0.467 38.486 39.000 -0.078 0.000 1.013 90 F HN -0.093 nan 8.300 nan 0.000 0.486 91 V N -0.235 119.726 119.914 0.079 0.000 2.407 91 V HA -0.182 3.939 4.120 0.001 0.000 0.245 91 V C 2.533 178.663 176.094 0.061 0.000 1.041 91 V CA 1.477 63.813 62.300 0.060 0.000 1.040 91 V CB -0.980 30.812 31.823 -0.051 0.000 0.671 91 V HN 0.334 nan 8.190 nan 0.000 0.455 92 A N -0.015 122.795 122.820 -0.017 0.000 1.865 92 A HA -0.283 4.038 4.320 0.001 0.000 0.217 92 A C 2.605 180.177 177.584 -0.021 0.000 1.191 92 A CA 2.607 54.627 52.037 -0.029 0.000 0.623 92 A CB -0.990 17.962 19.000 -0.080 0.000 0.826 92 A HN 0.562 nan 8.150 nan 0.000 0.444 93 S N -0.109 115.564 115.700 -0.044 0.000 2.356 93 S HA -0.028 4.443 4.470 0.001 0.000 0.223 93 S C 2.096 176.708 174.600 0.021 0.000 1.032 93 S CA 1.676 59.860 58.200 -0.026 0.000 1.005 93 S CB -0.554 62.616 63.200 -0.051 0.000 0.867 93 S HN 0.984 nan 8.310 nan 0.000 0.449 94 A N 0.296 123.160 122.820 0.072 0.000 2.119 94 A HA 0.178 4.498 4.320 0.001 0.000 0.217 94 A C 2.182 179.797 177.584 0.052 0.000 1.153 94 A CA 1.279 53.373 52.037 0.096 0.000 0.692 94 A CB -0.504 18.622 19.000 0.211 0.000 0.799 94 A HN 0.500 nan 8.150 nan 0.000 0.458 95 V N -0.875 119.070 119.914 0.051 0.000 2.685 95 V HA -0.069 4.051 4.120 0.001 0.000 0.244 95 V C 2.155 178.243 176.094 -0.009 0.000 1.054 95 V CA 1.145 63.452 62.300 0.011 0.000 1.076 95 V CB -0.324 31.518 31.823 0.033 0.000 0.725 95 V HN 0.451 nan 8.190 nan 0.000 0.467 96 I N 0.467 121.034 120.570 -0.005 0.000 2.406 96 I HA -0.110 4.061 4.170 0.001 0.000 0.249 96 I C 1.998 178.105 176.117 -0.016 0.000 1.122 96 I CA 1.333 62.624 61.300 -0.014 0.000 1.431 96 I CB -0.519 37.471 38.000 -0.017 0.000 1.087 96 I HN 0.254 nan 8.210 nan 0.000 0.424 97 D N 0.130 120.524 120.400 -0.010 0.000 2.149 97 D HA -0.079 4.561 4.640 0.001 0.000 0.201 97 D C 2.318 178.608 176.300 -0.017 0.000 0.972 97 D CA 1.372 55.367 54.000 -0.009 0.000 0.835 97 D CB -0.603 40.197 40.800 0.000 0.000 0.966 97 D HN 0.345 nan 8.370 nan 0.000 0.476 98 G N 0.761 109.547 108.800 -0.023 0.000 2.446 98 G HA2 -0.269 3.692 3.960 0.001 0.000 0.217 98 G HA3 -0.269 3.692 3.960 0.001 0.000 0.217 98 G C 1.626 176.501 174.900 -0.042 0.000 1.168 98 G CA 0.690 45.765 45.100 -0.042 0.000 0.771 98 G HN 0.209 nan 8.290 nan 0.000 0.551 99 M N -0.573 119.004 119.600 -0.040 0.000 2.213 99 M HA 0.023 4.503 4.480 0.001 0.000 0.263 99 M C 2.513 178.793 176.300 -0.032 0.000 1.062 99 M CA 1.268 56.544 55.300 -0.040 0.000 1.105 99 M CB -0.219 32.358 32.600 -0.040 0.000 1.385 99 M HN 0.324 nan 8.290 nan 0.000 0.417 100 M N 0.971 120.555 119.600 -0.026 0.000 2.156 100 M HA -0.135 4.346 4.480 0.001 0.000 0.264 100 M C 1.805 178.093 176.300 -0.020 0.000 1.067 100 M CA 1.657 56.945 55.300 -0.021 0.000 1.131 100 M CB -0.676 31.914 32.600 -0.016 0.000 1.368 100 M HN 0.197 nan 8.290 nan 0.000 0.416 101 N N -0.005 118.682 118.700 -0.021 0.000 2.166 101 N HA -0.126 4.614 4.740 0.001 0.000 0.186 101 N C 1.501 176.997 175.510 -0.024 0.000 1.019 101 N CA 1.772 54.809 53.050 -0.021 0.000 0.856 101 N CB -0.186 38.287 38.487 -0.023 0.000 0.993 101 N HN 0.344 nan 8.380 nan 0.000 0.426 102 V N 2.049 121.945 119.914 -0.030 0.000 2.358 102 V HA -0.217 3.903 4.120 0.001 0.000 0.246 102 V C 2.658 178.737 176.094 -0.026 0.000 1.047 102 V CA 2.096 64.377 62.300 -0.033 0.000 1.035 102 V CB -0.642 31.154 31.823 -0.044 0.000 0.658 102 V HN 0.566 nan 8.190 nan 0.000 0.452 103 Q N -0.333 119.453 119.800 -0.023 0.000 2.297 103 Q HA -0.092 4.249 4.340 0.001 0.000 0.204 103 Q C 2.061 178.055 176.000 -0.010 0.000 0.962 103 Q CA 1.538 57.331 55.803 -0.016 0.000 0.879 103 Q CB -0.272 28.457 28.738 -0.015 0.000 0.947 103 Q HN 0.544 nan 8.270 nan 0.000 0.462 104 L N 1.343 122.559 121.223 -0.012 0.000 2.131 104 L HA -0.062 4.278 4.340 0.001 0.000 0.206 104 L C 2.818 179.684 176.870 -0.008 0.000 1.087 104 L CA 1.156 55.991 54.840 -0.008 0.000 0.767 104 L CB -0.313 41.741 42.059 -0.008 0.000 0.917 104 L HN 0.380 nan 8.230 nan 0.000 0.441 105 S N -0.833 114.861 115.700 -0.011 0.000 2.362 105 S HA -0.158 4.312 4.470 0.001 0.000 0.221 105 S C 2.063 176.658 174.600 -0.008 0.000 1.032 105 S CA 1.316 59.510 58.200 -0.010 0.000 0.973 105 S CB -0.619 62.573 63.200 -0.014 0.000 0.849 105 S HN 0.501 nan 8.310 nan 0.000 0.465 106 T N -2.672 111.876 114.554 -0.010 0.000 3.043 106 T HA 0.382 4.733 4.350 0.001 0.000 0.263 106 T C 1.845 176.545 174.700 -0.000 0.000 1.094 106 T CA 1.231 63.327 62.100 -0.007 0.000 1.127 106 T CB -0.731 68.131 68.868 -0.010 0.000 0.905 106 T HN 1.355 nan 8.240 nan 0.000 0.490 107 G N 0.615 109.415 108.800 -0.000 0.000 2.205 107 G HA2 -0.247 3.713 3.960 0.001 0.000 0.261 107 G HA3 -0.247 3.713 3.960 0.001 0.000 0.261 107 G C 0.137 175.044 174.900 0.011 0.000 0.980 107 G CA 0.102 45.205 45.100 0.005 0.000 0.632 107 G HN 0.765 nan 8.290 nan 0.000 0.533 108 V N 2.734 122.654 119.914 0.011 0.000 2.488 108 V HA 0.394 4.515 4.120 0.001 0.000 0.277 108 V C -1.424 174.678 176.094 0.013 0.000 1.046 108 V CA -1.294 61.019 62.300 0.021 0.000 0.986 108 V CB 1.279 33.117 31.823 0.025 0.000 0.989 108 V HN 0.122 nan 8.190 nan 0.000 0.475 109 P HA 0.126 nan 4.420 nan 0.000 0.266 109 P C -0.843 176.456 177.300 -0.001 0.000 1.195 109 P CA 0.146 63.253 63.100 0.011 0.000 0.768 109 P CB 0.483 32.196 31.700 0.022 0.000 0.838 110 V N 4.832 124.737 119.914 -0.016 0.000 2.462 110 V HA 0.226 4.347 4.120 0.001 0.000 0.288 110 V C 0.082 176.152 176.094 -0.040 0.000 1.020 110 V CA -0.510 61.770 62.300 -0.033 0.000 0.857 110 V CB 1.101 32.900 31.823 -0.040 0.000 1.013 110 V HN 0.355 nan 8.190 nan 0.000 0.431 111 L N 2.832 124.024 121.223 -0.052 0.000 2.439 111 L HA 0.595 4.935 4.340 0.001 0.000 0.261 111 L C 0.661 177.480 176.870 -0.086 0.000 1.153 111 L CA 0.401 55.203 54.840 -0.063 0.000 0.808 111 L CB 1.413 43.432 42.059 -0.067 0.000 1.126 111 L HN 0.644 nan 8.230 nan 0.000 0.460 112 S N 0.284 115.935 115.700 -0.081 0.000 2.478 112 S HA 0.750 5.220 4.470 0.001 0.000 0.312 112 S C 0.051 174.587 174.600 -0.108 0.000 1.094 112 S CA -0.110 58.040 58.200 -0.082 0.000 1.081 112 S CB 1.288 64.455 63.200 -0.054 0.000 1.007 112 S HN 0.683 nan 8.310 nan 0.000 0.475 113 A N 4.334 127.081 122.820 -0.122 0.000 2.624 113 A HA 0.429 4.750 4.320 0.001 0.000 0.287 113 A C -0.265 177.265 177.584 -0.089 0.000 1.087 113 A CA -0.159 51.779 52.037 -0.165 0.000 0.964 113 A CB 0.308 19.167 19.000 -0.236 0.000 1.231 113 A HN 0.665 nan 8.150 nan 0.000 0.551 114 V N 2.964 122.861 119.914 -0.029 0.000 2.338 114 V HA 0.223 4.343 4.120 0.001 0.000 0.255 114 V C -0.403 175.727 176.094 0.060 0.000 1.082 114 V CA -0.052 62.272 62.300 0.040 0.000 0.951 114 V CB 0.222 32.058 31.823 0.020 0.000 1.102 114 V HN 0.334 nan 8.190 nan 0.000 0.489 115 L N 4.297 125.614 121.223 0.156 0.000 2.344 115 L HA 0.640 4.981 4.340 0.001 0.000 0.272 115 L C 0.412 177.395 176.870 0.187 0.000 1.035 115 L CA 0.104 55.060 54.840 0.194 0.000 0.807 115 L CB 1.655 43.884 42.059 0.283 0.000 1.237 115 L HN 0.462 nan 8.230 nan 0.000 0.442 116 T N 3.478 118.086 114.554 0.090 0.000 2.906 116 T HA 0.509 4.860 4.350 0.001 0.000 0.302 116 T C -2.316 172.359 174.700 -0.041 0.000 1.002 116 T CA -0.769 61.310 62.100 -0.035 0.000 0.988 116 T CB 2.027 70.906 68.868 0.017 0.000 0.972 116 T HN 0.422 nan 8.240 nan 0.000 0.447 117 P HA 0.398 nan 4.420 nan 0.000 0.278 117 P C 0.486 177.748 177.300 -0.063 0.000 1.266 117 P CA -0.482 62.604 63.100 -0.024 0.000 0.807 117 P CB 1.268 32.875 31.700 -0.154 0.000 1.094 118 H N 0.052 119.208 119.070 0.143 0.000 2.307 118 H HA 0.068 4.624 4.556 0.001 0.000 0.303 118 H C 0.193 175.559 175.328 0.063 0.000 1.073 118 H CA 1.293 57.400 56.048 0.099 0.000 1.338 118 H CB -0.041 29.783 29.762 0.103 0.000 1.389 118 H HN 0.510 nan 8.280 nan 0.000 0.503 119 N N -0.612 118.224 118.700 0.227 0.000 2.430 119 N HA 0.172 4.913 4.740 0.001 0.000 0.290 119 N C -1.840 173.717 175.510 0.077 0.000 1.063 119 N CA -0.449 52.659 53.050 0.096 0.000 0.883 119 N CB 2.233 40.751 38.487 0.052 0.000 1.465 119 N HN 0.067 nan 8.380 nan 0.000 0.493 120 Y N 1.331 121.479 120.300 -0.253 0.000 2.332 120 Y HA 0.325 4.875 4.550 0.001 0.000 0.325 120 Y C -0.904 174.878 175.900 -0.198 0.000 1.054 120 Y CA -0.517 57.368 58.100 -0.358 0.000 1.119 120 Y CB 0.799 39.029 38.460 -0.383 0.000 1.168 120 Y HN 0.719 nan 8.280 nan 0.000 0.439 121 H N 4.337 122.716 119.070 -1.151 0.000 2.502 121 H HA 0.161 4.717 4.556 0.001 0.000 0.268 121 H C -0.694 174.305 175.328 -0.549 0.000 1.177 121 H CA -0.647 55.003 56.048 -0.664 0.000 0.961 121 H CB 0.404 29.906 29.762 -0.433 0.000 1.737 121 H HN 0.684 nan 8.280 nan 0.000 0.569 122 D N 2.704 122.651 120.400 -0.755 0.000 3.164 122 D HA -0.159 4.481 4.640 0.001 0.000 0.200 122 D C -0.166 176.088 176.300 -0.076 0.000 1.222 122 D CA 1.280 55.093 54.000 -0.312 0.000 0.871 122 D CB -0.289 40.485 40.800 -0.043 0.000 0.831 122 D HN 0.578 nan 8.370 nan 0.000 0.389 123 S N -1.225 114.488 115.700 0.023 0.000 2.671 123 S HA 0.759 5.229 4.470 0.001 0.000 0.277 123 S C 1.108 175.803 174.600 0.158 0.000 1.165 123 S CA -0.327 57.934 58.200 0.101 0.000 0.822 123 S CB 1.910 65.201 63.200 0.153 0.000 1.150 123 S HN 0.188 nan 8.310 nan 0.000 0.479 124 A N 1.069 123.953 122.820 0.107 0.000 1.884 124 A HA -0.149 4.172 4.320 0.001 0.000 0.219 124 A C 1.854 179.534 177.584 0.159 0.000 1.197 124 A CA 2.322 54.418 52.037 0.098 0.000 0.637 124 A CB -1.459 17.574 19.000 0.055 0.000 0.827 124 A HN 0.926 nan 8.150 nan 0.000 0.450 125 E N -1.422 118.860 120.200 0.137 0.000 2.072 125 E HA -0.120 4.230 4.350 0.001 0.000 0.190 125 E C 1.939 178.665 176.600 0.209 0.000 0.982 125 E CA 1.349 57.820 56.400 0.117 0.000 0.803 125 E CB -0.292 29.403 29.700 -0.009 0.000 0.755 125 E HN 0.826 nan 8.360 nan 0.000 0.453 126 H N -0.677 118.556 119.070 0.272 0.000 2.293 126 H HA -0.123 4.434 4.556 0.001 0.000 0.300 126 H C 2.183 177.982 175.328 0.786 0.000 1.082 126 H CA 1.822 58.158 56.048 0.480 0.000 1.308 126 H CB -0.068 29.837 29.762 0.237 0.000 1.375 126 H HN 0.193 nan 8.280 nan 0.000 0.495 127 H N 1.184 120.666 119.070 0.687 0.000 2.352 127 H HA -0.122 4.435 4.556 0.001 0.000 0.299 127 H C 2.445 178.050 175.328 0.462 0.000 1.097 127 H CA 1.745 58.181 56.048 0.647 0.000 1.311 127 H CB 0.001 30.005 29.762 0.403 0.000 1.377 127 H HN 0.273 nan 8.280 nan 0.000 0.504 128 R N -0.479 120.339 120.500 0.530 0.000 2.070 128 R HA -0.170 4.171 4.340 0.001 0.000 0.233 128 R C 2.441 178.953 176.300 0.353 0.000 1.137 128 R CA 1.660 57.989 56.100 0.382 0.000 0.945 128 R CB -0.790 29.664 30.300 0.257 0.000 0.845 128 R HN 0.288 nan 8.270 nan 0.000 0.430 129 F N 0.812 120.873 119.950 0.185 0.000 2.043 129 F HA -0.259 4.269 4.527 0.001 0.000 0.297 129 F C 1.846 177.619 175.800 -0.045 0.000 1.121 129 F CA 2.029 60.035 58.000 0.010 0.000 1.199 129 F CB -0.560 38.354 39.000 -0.143 0.000 0.968 129 F HN 0.001 nan 8.300 nan 0.000 0.478 130 F N -0.973 119.128 119.950 0.252 0.000 2.234 130 F HA -0.114 4.413 4.527 0.001 0.000 0.299 130 F C 2.193 177.877 175.800 -0.193 0.000 1.087 130 F CA 1.192 59.182 58.000 -0.017 0.000 1.340 130 F CB -1.142 37.713 39.000 -0.242 0.000 1.031 130 F HN 0.085 nan 8.300 nan 0.000 0.500 131 F N 1.563 121.432 119.950 -0.135 0.000 2.095 131 F HA -0.228 4.300 4.527 0.001 0.000 0.298 131 F C 2.169 177.929 175.800 -0.067 0.000 1.104 131 F CA 1.996 59.884 58.000 -0.187 0.000 1.232 131 F CB -0.485 38.463 39.000 -0.087 0.000 0.987 131 F HN -0.012 nan 8.300 nan 0.000 0.475 132 E N -1.358 118.856 120.200 0.023 0.000 2.072 132 E HA -0.221 4.129 4.350 0.001 0.000 0.190 132 E C 2.225 178.731 176.600 -0.157 0.000 0.982 132 E CA 0.976 57.321 56.400 -0.092 0.000 0.803 132 E CB -0.567 29.138 29.700 0.008 0.000 0.755 132 E HN 0.551 nan 8.360 nan 0.000 0.453 133 H N -0.280 118.612 119.070 -0.297 0.000 2.421 133 H HA -0.130 4.426 4.556 0.001 0.000 0.298 133 H C 1.652 176.926 175.328 -0.090 0.000 1.087 133 H CA 1.077 56.948 56.048 -0.295 0.000 1.330 133 H CB 0.050 29.503 29.762 -0.514 0.000 1.388 133 H HN 0.137 nan 8.280 nan 0.000 0.526 134 F N 0.821 120.612 119.950 -0.264 0.000 2.333 134 F HA -0.159 4.369 4.527 0.001 0.000 0.300 134 F C 2.628 178.263 175.800 -0.274 0.000 1.083 134 F CA 1.168 59.011 58.000 -0.263 0.000 1.395 134 F CB -0.573 38.263 39.000 -0.273 0.000 1.056 134 F HN 0.110 nan 8.300 nan 0.000 0.529 135 T N -0.611 113.850 114.554 -0.155 0.000 2.708 135 T HA -0.137 4.213 4.350 0.001 0.000 0.266 135 T C 2.321 176.905 174.700 -0.194 0.000 1.037 135 T CA 1.520 63.520 62.100 -0.167 0.000 1.146 135 T CB -0.489 68.277 68.868 -0.169 0.000 0.865 135 T HN 0.021 nan 8.240 nan 0.000 0.435 136 V N 1.809 121.555 119.914 -0.280 0.000 2.392 136 V HA -0.153 3.967 4.120 0.001 0.000 0.249 136 V C 2.467 178.379 176.094 -0.303 0.000 1.059 136 V CA 1.402 63.517 62.300 -0.307 0.000 1.051 136 V CB -0.445 31.104 31.823 -0.456 0.000 0.658 136 V HN 0.381 nan 8.190 nan 0.000 0.455 137 K N 0.640 120.808 120.400 -0.387 0.000 2.217 137 K HA 0.023 4.343 4.320 0.001 0.000 0.202 137 K C 2.171 178.623 176.600 -0.248 0.000 1.051 137 K CA 1.204 57.279 56.287 -0.354 0.000 0.952 137 K CB -0.827 31.349 32.500 -0.539 0.000 0.736 137 K HN 0.527 nan 8.250 nan 0.000 0.453 138 G N 1.882 110.568 108.800 -0.191 0.000 2.394 138 G HA2 -0.307 3.654 3.960 0.001 0.000 0.214 138 G HA3 -0.307 3.654 3.960 0.001 0.000 0.214 138 G C 1.955 176.880 174.900 0.041 0.000 1.176 138 G CA 1.680 46.751 45.100 -0.048 0.000 0.786 138 G HN 0.422 nan 8.290 nan 0.000 0.533 139 K N 1.008 121.388 120.400 -0.032 0.000 2.063 139 K HA -0.065 4.255 4.320 0.001 0.000 0.208 139 K C 2.172 178.757 176.600 -0.026 0.000 1.048 139 K CA 1.968 58.235 56.287 -0.033 0.000 0.928 139 K CB -0.880 31.580 32.500 -0.067 0.000 0.713 139 K HN 0.557 nan 8.250 nan 0.000 0.442 140 E N -0.349 119.816 120.200 -0.057 0.000 2.085 140 E HA -0.110 4.241 4.350 0.001 0.000 0.194 140 E C 2.435 179.023 176.600 -0.020 0.000 0.994 140 E CA 0.957 57.325 56.400 -0.054 0.000 0.801 140 E CB -0.213 29.434 29.700 -0.089 0.000 0.743 140 E HN 0.626 nan 8.360 nan 0.000 0.453 141 A N 1.172 123.995 122.820 0.005 0.000 1.968 141 A HA -0.016 4.304 4.320 0.001 0.000 0.217 141 A C 2.305 180.016 177.584 0.212 0.000 1.169 141 A CA 1.372 53.436 52.037 0.044 0.000 0.638 141 A CB -0.399 18.565 19.000 -0.061 0.000 0.812 141 A HN 0.289 nan 8.150 nan 0.000 0.446 142 A N 0.303 123.279 122.820 0.259 0.000 1.845 142 A HA -0.161 4.160 4.320 0.001 0.000 0.215 142 A C 2.237 179.791 177.584 -0.049 0.000 1.195 142 A CA 1.483 53.555 52.037 0.058 0.000 0.616 142 A CB -0.546 18.359 19.000 -0.158 0.000 0.832 142 A HN 0.523 nan 8.150 nan 0.000 0.443 143 R N -0.477 119.996 120.500 -0.045 0.000 2.096 143 R HA -0.159 4.181 4.340 0.001 0.000 0.240 143 R C 2.446 178.721 176.300 -0.041 0.000 1.139 143 R CA 1.359 57.426 56.100 -0.054 0.000 0.952 143 R CB -0.599 29.677 30.300 -0.040 0.000 0.854 143 R HN 0.523 nan 8.270 nan 0.000 0.436 144 A N 0.682 123.492 122.820 -0.017 0.000 1.940 144 A HA -0.225 4.095 4.320 0.001 0.000 0.219 144 A C 2.439 180.014 177.584 -0.016 0.000 1.176 144 A CA 1.584 53.613 52.037 -0.013 0.000 0.631 144 A CB -0.969 18.025 19.000 -0.011 0.000 0.814 144 A HN 0.569 nan 8.150 nan 0.000 0.446 145 C N -1.138 118.158 119.300 -0.006 0.000 2.442 145 C HA -0.065 4.396 4.460 0.001 0.000 0.279 145 C C 2.682 177.600 174.990 -0.121 0.000 1.237 145 C CA 1.377 60.378 59.018 -0.028 0.000 1.722 145 C CB -1.348 26.413 27.740 0.035 0.000 2.056 145 C HN 0.422 nan 8.230 nan 0.000 0.469 146 V N 0.941 120.728 119.914 -0.212 0.000 2.255 146 V HA -0.237 3.883 4.120 0.001 0.000 0.247 146 V C 2.431 178.497 176.094 -0.048 0.000 1.051 146 V CA 2.602 64.767 62.300 -0.225 0.000 1.018 146 V CB -0.918 30.781 31.823 -0.206 0.000 0.641 146 V HN 0.610 nan 8.190 nan 0.000 0.445 147 E N -0.528 119.652 120.200 -0.035 0.000 2.085 147 E HA -0.249 4.101 4.350 0.001 0.000 0.194 147 E C 2.074 178.679 176.600 0.008 0.000 0.994 147 E CA 1.617 58.014 56.400 -0.004 0.000 0.801 147 E CB -0.238 29.457 29.700 -0.010 0.000 0.743 147 E HN 0.552 nan 8.360 nan 0.000 0.453 148 I N 0.667 121.238 120.570 0.002 0.000 2.353 148 I HA -0.190 3.981 4.170 0.001 0.000 0.248 148 I C 1.843 177.977 176.117 0.028 0.000 1.119 148 I CA 1.182 62.489 61.300 0.012 0.000 1.417 148 I CB 0.042 38.045 38.000 0.006 0.000 1.078 148 I HN 0.064 nan 8.210 nan 0.000 0.421 149 L N 0.089 121.335 121.223 0.040 0.000 2.141 149 L HA -0.131 4.209 4.340 0.001 0.000 0.209 149 L C 2.586 179.505 176.870 0.081 0.000 1.094 149 L CA 1.199 56.085 54.840 0.076 0.000 0.763 149 L CB -0.794 41.342 42.059 0.129 0.000 0.908 149 L HN 0.316 nan 8.230 nan 0.000 0.437 150 A N -0.158 122.708 122.820 0.077 0.000 1.897 150 A HA -0.066 4.254 4.320 0.001 0.000 0.215 150 A C 2.533 180.142 177.584 0.042 0.000 1.181 150 A CA 1.327 53.405 52.037 0.068 0.000 0.620 150 A CB -0.577 18.462 19.000 0.066 0.000 0.821 150 A HN 0.362 nan 8.150 nan 0.000 0.443 151 A N 0.202 123.042 122.820 0.033 0.000 1.908 151 A HA -0.203 4.118 4.320 0.001 0.000 0.218 151 A C 2.227 179.825 177.584 0.023 0.000 1.181 151 A CA 1.607 53.658 52.037 0.023 0.000 0.627 151 A CB -0.491 18.519 19.000 0.017 0.000 0.818 151 A HN 0.558 nan 8.150 nan 0.000 0.445 152 R N -0.366 120.151 120.500 0.028 0.000 2.115 152 R HA -0.114 4.227 4.340 0.001 0.000 0.230 152 R C 1.949 178.264 176.300 0.025 0.000 1.111 152 R CA 1.412 57.528 56.100 0.026 0.000 0.976 152 R CB -0.317 30.002 30.300 0.031 0.000 0.870 152 R HN 0.692 nan 8.270 nan 0.000 0.445 153 E N 0.831 121.049 120.200 0.030 0.000 2.153 153 E HA -0.154 4.196 4.350 0.001 0.000 0.194 153 E C 1.936 178.547 176.600 0.018 0.000 0.988 153 E CA 1.397 57.812 56.400 0.025 0.000 0.811 153 E CB -0.055 29.662 29.700 0.029 0.000 0.746 153 E HN 0.344 nan 8.360 nan 0.000 0.466 154 K N 1.043 121.454 120.400 0.018 0.000 2.632 154 K HA 0.076 4.397 4.320 0.001 0.000 0.196 154 K C 0.638 177.244 176.600 0.011 0.000 1.023 154 K CA 0.619 56.914 56.287 0.013 0.000 1.098 154 K CB -0.840 31.668 32.500 0.013 0.000 0.862 154 K HN 0.084 nan 8.250 nan 0.000 0.504 155 I N 0.000 120.577 120.570 0.011 0.000 2.984 155 I HA 0.000 4.170 4.170 0.001 0.000 0.288 155 I CA 0.000 61.306 61.300 0.009 0.000 1.566 155 I CB 0.000 38.006 38.000 0.010 0.000 1.214 155 I HN 0.000 nan 8.210 nan 0.000 0.494