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 3lgh_1_A DATA FIRST_RESID 10 DATA SEQUENCE IIRFSVSLQQ NLLDELDNRI IKNGYSSRSE LVRDMIREKL VEDNWAEDNP DATA SEQUENCE XXESKIAVLV VIYDHHQREL NQRMIDIQHA SGTHVLCTTH IHMDEHNCLE DATA SEQUENCE TIILQGNSFE IQRLQLEIGG LRGVKFAKLT KAS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 10 I C 0.000 176.149 176.117 0.053 0.000 1.063 10 I CA 0.000 61.322 61.300 0.037 0.000 1.566 10 I CB 0.000 38.017 38.000 0.028 0.000 1.214 11 I N 3.129 123.731 120.570 0.055 0.000 8.627 11 I HA -0.201 3.970 4.170 0.001 0.000 0.126 11 I C -1.508 174.687 176.117 0.131 0.000 1.766 11 I CA 1.037 62.385 61.300 0.079 0.000 2.166 11 I CB -0.238 37.802 38.000 0.067 0.000 3.699 11 I HN 0.724 nan 8.210 nan 0.000 0.207 12 R N 5.129 125.717 120.500 0.145 0.000 2.686 12 R HA 0.916 5.256 4.340 0.001 0.000 0.283 12 R C -0.947 175.492 176.300 0.232 0.000 0.978 12 R CA -0.472 55.718 56.100 0.149 0.000 0.897 12 R CB 2.128 32.458 30.300 0.051 0.000 1.192 12 R HN 0.737 nan 8.270 nan 0.000 0.457 13 F N -1.673 118.277 119.950 0.000 0.000 2.662 13 F HA 0.644 5.172 4.527 0.001 0.000 0.312 13 F C -0.812 174.987 175.800 -0.002 0.000 1.113 13 F CA -1.100 56.900 58.000 -0.000 0.000 0.951 13 F CB 1.845 40.845 39.000 -0.000 0.000 1.344 13 F HN 0.341 nan 8.300 nan 0.000 0.462 14 S N 1.096 116.805 115.700 0.014 0.000 2.565 14 S HA 0.855 5.326 4.470 0.001 0.000 0.290 14 S C -1.192 173.379 174.600 -0.048 0.000 1.150 14 S CA -0.405 57.736 58.200 -0.098 0.000 1.058 14 S CB 1.369 64.559 63.200 -0.018 0.000 1.032 14 S HN 0.702 nan 8.310 nan 0.000 0.510 15 V N 2.970 122.816 119.914 -0.114 0.000 2.823 15 V HA 0.574 4.694 4.120 0.001 0.000 0.312 15 V C -0.512 175.566 176.094 -0.027 0.000 1.072 15 V CA -0.937 61.341 62.300 -0.036 0.000 0.937 15 V CB 2.097 33.879 31.823 -0.070 0.000 1.013 15 V HN 0.878 nan 8.190 nan 0.000 0.430 16 S N 4.744 120.445 115.700 0.000 0.000 2.438 16 S HA 0.741 5.211 4.470 0.001 0.000 0.316 16 S C -0.584 174.013 174.600 -0.005 0.000 1.084 16 S CA -0.464 57.734 58.200 -0.004 0.000 1.107 16 S CB 0.509 63.713 63.200 0.006 0.000 0.981 16 S HN 0.518 nan 8.310 nan 0.000 0.466 17 L N 2.822 124.037 121.223 -0.013 0.000 2.365 17 L HA 0.441 4.781 4.340 0.001 0.000 0.273 17 L C -0.178 176.685 176.870 -0.011 0.000 1.000 17 L CA -1.154 53.678 54.840 -0.012 0.000 0.819 17 L CB 1.800 43.847 42.059 -0.020 0.000 1.284 17 L HN 0.480 nan 8.230 nan 0.000 0.418 18 Q N 0.938 120.733 119.800 -0.008 0.000 2.414 18 Q HA -0.103 4.237 4.340 0.001 0.000 0.288 18 Q C 0.648 176.642 176.000 -0.010 0.000 1.086 18 Q CA 0.233 56.032 55.803 -0.007 0.000 0.943 18 Q CB 0.442 29.177 28.738 -0.005 0.000 1.282 18 Q HN 0.412 nan 8.270 nan 0.000 0.438 19 Q N 2.053 121.848 119.800 -0.009 0.000 2.014 19 Q HA -0.272 4.069 4.340 0.001 0.000 0.207 19 Q C 1.387 177.382 176.000 -0.010 0.000 0.993 19 Q CA 2.357 58.154 55.803 -0.010 0.000 0.850 19 Q CB -0.361 28.372 28.738 -0.008 0.000 0.916 19 Q HN 0.836 nan 8.270 nan 0.000 0.417 20 N N -0.214 118.481 118.700 -0.008 0.000 2.348 20 N HA -0.187 4.553 4.740 0.001 0.000 0.185 20 N C 1.481 176.986 175.510 -0.009 0.000 1.019 20 N CA 1.296 54.342 53.050 -0.007 0.000 0.880 20 N CB -0.395 38.089 38.487 -0.005 0.000 0.965 20 N HN 0.338 nan 8.380 nan 0.000 0.437 21 L N -0.234 120.983 121.223 -0.010 0.000 2.202 21 L HA 0.179 4.519 4.340 0.001 0.000 0.205 21 L C 2.269 179.128 176.870 -0.019 0.000 1.083 21 L CA 0.467 55.300 54.840 -0.013 0.000 0.790 21 L CB -0.684 41.367 42.059 -0.012 0.000 0.942 21 L HN 0.114 nan 8.230 nan 0.000 0.452 22 L N -0.450 120.761 121.223 -0.020 0.000 2.046 22 L HA -0.193 4.147 4.340 0.001 0.000 0.208 22 L C 1.928 178.785 176.870 -0.021 0.000 1.077 22 L CA 1.805 56.630 54.840 -0.025 0.000 0.747 22 L CB -0.771 41.273 42.059 -0.025 0.000 0.896 22 L HN 0.288 nan 8.230 nan 0.000 0.432 23 D N -0.770 119.621 120.400 -0.015 0.000 2.117 23 D HA -0.210 4.431 4.640 0.001 0.000 0.197 23 D C 2.053 178.347 176.300 -0.010 0.000 0.987 23 D CA 1.207 55.200 54.000 -0.011 0.000 0.829 23 D CB -0.133 40.663 40.800 -0.008 0.000 0.961 23 D HN 0.385 nan 8.370 nan 0.000 0.460 24 E N 0.670 120.863 120.200 -0.011 0.000 2.077 24 E HA -0.127 4.224 4.350 0.001 0.000 0.193 24 E C 1.951 178.542 176.600 -0.015 0.000 0.989 24 E CA 0.367 56.761 56.400 -0.010 0.000 0.800 24 E CB -0.429 29.265 29.700 -0.009 0.000 0.746 24 E HN 0.207 nan 8.360 nan 0.000 0.452 25 L N 0.896 122.104 121.223 -0.026 0.000 1.989 25 L HA -0.191 4.150 4.340 0.001 0.000 0.211 25 L C 1.625 178.475 176.870 -0.033 0.000 1.071 25 L CA 2.376 57.191 54.840 -0.042 0.000 0.749 25 L CB -0.837 41.191 42.059 -0.052 0.000 0.890 25 L HN 0.072 nan 8.230 nan 0.000 0.431 26 D N -0.379 120.007 120.400 -0.023 0.000 2.103 26 D HA -0.267 4.373 4.640 0.001 0.000 0.190 26 D C 2.027 178.330 176.300 0.004 0.000 0.997 26 D CA 1.654 55.648 54.000 -0.010 0.000 0.833 26 D CB -0.591 40.204 40.800 -0.009 0.000 0.961 26 D HN 0.541 nan 8.370 nan 0.000 0.447 27 N N 0.508 119.210 118.700 0.003 0.000 2.037 27 N HA -0.258 4.482 4.740 0.001 0.000 0.196 27 N C 1.920 177.444 175.510 0.023 0.000 1.034 27 N CA 1.327 54.383 53.050 0.011 0.000 0.861 27 N CB 0.022 38.513 38.487 0.007 0.000 1.039 27 N HN -0.065 nan 8.380 nan 0.000 0.427 28 R N 1.124 121.635 120.500 0.018 0.000 2.127 28 R HA 0.033 4.374 4.340 0.001 0.000 0.238 28 R C 2.211 178.559 176.300 0.081 0.000 1.134 28 R CA 0.932 57.052 56.100 0.034 0.000 0.975 28 R CB -0.624 29.677 30.300 0.001 0.000 0.865 28 R HN 0.407 nan 8.270 nan 0.000 0.447 29 I N -0.283 120.324 120.570 0.062 0.000 2.226 29 I HA -0.292 3.879 4.170 0.001 0.000 0.245 29 I C 1.977 178.182 176.117 0.147 0.000 1.100 29 I CA 1.354 62.735 61.300 0.135 0.000 1.374 29 I CB -0.164 37.877 38.000 0.068 0.000 1.057 29 I HN 0.161 nan 8.210 nan 0.000 0.413 30 I N 0.559 121.176 120.570 0.079 0.000 2.113 30 I HA -0.314 3.856 4.170 0.001 0.000 0.238 30 I C 2.366 178.516 176.117 0.055 0.000 1.070 30 I CA 1.559 62.892 61.300 0.055 0.000 1.332 30 I CB -0.427 37.592 38.000 0.032 0.000 1.044 30 I HN 0.082 nan 8.210 nan 0.000 0.402 31 K N 0.454 120.887 120.400 0.055 0.000 2.218 31 K HA -0.197 4.123 4.320 0.001 0.000 0.205 31 K C 1.231 177.860 176.600 0.050 0.000 1.046 31 K CA 1.626 57.940 56.287 0.045 0.000 0.933 31 K CB -0.280 32.246 32.500 0.043 0.000 0.728 31 K HN 0.328 nan 8.250 nan 0.000 0.454 32 N N -1.438 117.316 118.700 0.090 0.000 2.227 32 N HA 0.082 4.823 4.740 0.001 0.000 0.196 32 N C 0.108 175.582 175.510 -0.060 0.000 1.142 32 N CA 0.661 53.752 53.050 0.069 0.000 0.887 32 N CB 1.623 40.263 38.487 0.256 0.000 1.022 32 N HN 0.223 nan 8.380 nan 0.000 0.500 33 G N 0.604 109.404 108.800 -0.000 0.000 2.256 33 G HA2 -0.296 3.665 3.960 0.001 0.000 0.272 33 G HA3 -0.296 3.665 3.960 0.001 0.000 0.272 33 G C -0.681 174.140 174.900 -0.132 0.000 1.076 33 G CA -0.239 44.826 45.100 -0.058 0.000 0.882 33 G HN 0.280 nan 8.290 nan 0.000 0.497 34 Y N 0.430 120.729 120.300 -0.003 0.000 2.336 34 Y HA 0.353 4.903 4.550 0.001 0.000 0.331 34 Y C 2.010 177.908 175.900 -0.003 0.000 1.211 34 Y CA 0.412 58.511 58.100 -0.002 0.000 1.346 34 Y CB 1.286 39.745 38.460 -0.002 0.000 1.271 34 Y HN 0.334 nan 8.280 nan 0.000 0.538 35 S N 0.100 115.881 115.700 0.136 0.000 2.377 35 S HA -0.001 4.470 4.470 0.001 0.000 0.223 35 S C 0.589 175.236 174.600 0.079 0.000 1.030 35 S CA 0.665 58.911 58.200 0.076 0.000 0.970 35 S CB -0.357 62.871 63.200 0.047 0.000 0.830 35 S HN 0.596 nan 8.310 nan 0.000 0.473 36 S N -0.446 115.313 115.700 0.098 0.000 2.704 36 S HA 0.605 5.076 4.470 0.001 0.000 0.296 36 S C 0.349 174.967 174.600 0.030 0.000 1.138 36 S CA -1.105 57.126 58.200 0.051 0.000 0.875 36 S CB 1.716 64.936 63.200 0.033 0.000 1.151 36 S HN 0.235 nan 8.310 nan 0.000 0.500 37 R N 0.900 121.391 120.500 -0.014 0.000 2.066 37 R HA -0.060 4.281 4.340 0.001 0.000 0.232 37 R C 2.602 178.860 176.300 -0.069 0.000 1.131 37 R CA 1.798 57.864 56.100 -0.056 0.000 0.955 37 R CB -0.660 29.601 30.300 -0.066 0.000 0.851 37 R HN 0.866 nan 8.270 nan 0.000 0.432 38 S N 0.503 116.177 115.700 -0.044 0.000 2.419 38 S HA -0.201 4.270 4.470 0.001 0.000 0.233 38 S C 1.892 176.495 174.600 0.005 0.000 1.016 38 S CA 1.368 59.551 58.200 -0.027 0.000 0.974 38 S CB -0.104 63.087 63.200 -0.015 0.000 0.786 38 S HN 0.385 nan 8.310 nan 0.000 0.492 39 E N 0.427 120.644 120.200 0.028 0.000 2.072 39 E HA -0.094 4.257 4.350 0.001 0.000 0.191 39 E C 1.991 178.608 176.600 0.028 0.000 0.985 39 E CA 1.058 57.516 56.400 0.097 0.000 0.801 39 E CB -0.187 29.640 29.700 0.212 0.000 0.750 39 E HN 0.484 nan 8.360 nan 0.000 0.452 40 L N 0.341 121.430 121.223 -0.222 0.000 2.141 40 L HA -0.088 4.252 4.340 0.001 0.000 0.209 40 L C 2.094 178.828 176.870 -0.226 0.000 1.094 40 L CA 1.182 55.701 54.840 -0.536 0.000 0.763 40 L CB -0.247 41.324 42.059 -0.814 0.000 0.908 40 L HN 0.031 nan 8.230 nan 0.000 0.437 41 V N -0.021 119.822 119.914 -0.119 0.000 2.379 41 V HA -0.205 3.915 4.120 0.001 0.000 0.245 41 V C 2.779 178.880 176.094 0.012 0.000 1.044 41 V CA 1.704 63.980 62.300 -0.039 0.000 1.036 41 V CB -0.786 31.033 31.823 -0.007 0.000 0.664 41 V HN 0.497 nan 8.190 nan 0.000 0.453 42 R N 0.345 120.862 120.500 0.028 0.000 2.096 42 R HA -0.239 4.102 4.340 0.001 0.000 0.240 42 R C 1.965 178.290 176.300 0.042 0.000 1.139 42 R CA 2.403 58.535 56.100 0.053 0.000 0.952 42 R CB -0.543 29.796 30.300 0.065 0.000 0.854 42 R HN 0.491 nan 8.270 nan 0.000 0.436 43 D N 0.059 120.479 120.400 0.033 0.000 2.144 43 D HA -0.138 4.503 4.640 0.001 0.000 0.200 43 D C 2.020 178.332 176.300 0.020 0.000 0.978 43 D CA 1.296 55.323 54.000 0.046 0.000 0.833 43 D CB -0.158 40.697 40.800 0.091 0.000 0.961 43 D HN 0.306 nan 8.370 nan 0.000 0.470 44 M N -0.172 119.423 119.600 -0.008 0.000 2.099 44 M HA -0.077 4.404 4.480 0.001 0.000 0.262 44 M C 2.232 178.539 176.300 0.012 0.000 1.067 44 M CA 1.019 56.315 55.300 -0.006 0.000 1.124 44 M CB -0.114 32.472 32.600 -0.022 0.000 1.353 44 M HN -0.010 nan 8.290 nan 0.000 0.410 45 I N -0.203 120.381 120.570 0.023 0.000 2.142 45 I HA -0.314 3.857 4.170 0.001 0.000 0.240 45 I C 2.541 178.674 176.117 0.026 0.000 1.078 45 I CA 1.403 62.721 61.300 0.029 0.000 1.343 45 I CB -0.524 37.500 38.000 0.040 0.000 1.046 45 I HN 0.277 nan 8.210 nan 0.000 0.405 46 R N 0.853 121.371 120.500 0.030 0.000 2.127 46 R HA -0.222 4.119 4.340 0.001 0.000 0.238 46 R C 2.047 178.363 176.300 0.026 0.000 1.134 46 R CA 1.818 57.936 56.100 0.031 0.000 0.975 46 R CB -0.427 29.895 30.300 0.036 0.000 0.865 46 R HN 0.644 nan 8.270 nan 0.000 0.447 47 E N 0.350 120.562 120.200 0.020 0.000 2.276 47 E HA -0.056 4.295 4.350 0.001 0.000 0.193 47 E C 1.872 178.477 176.600 0.009 0.000 0.983 47 E CA 0.181 56.586 56.400 0.008 0.000 0.861 47 E CB 0.029 29.730 29.700 0.001 0.000 0.817 47 E HN -0.053 nan 8.360 nan 0.000 0.485 48 K N 1.287 121.697 120.400 0.016 0.000 2.147 48 K HA -0.062 4.259 4.320 0.001 0.000 0.205 48 K C 2.092 178.712 176.600 0.034 0.000 1.049 48 K CA 0.780 57.080 56.287 0.021 0.000 0.936 48 K CB -0.110 32.402 32.500 0.020 0.000 0.722 48 K HN 0.286 nan 8.250 nan 0.000 0.446 49 L N 0.255 121.500 121.223 0.037 0.000 2.056 49 L HA -0.165 4.176 4.340 0.001 0.000 0.207 49 L C 2.436 179.355 176.870 0.081 0.000 1.078 49 L CA 0.701 55.571 54.840 0.050 0.000 0.749 49 L CB -0.428 41.656 42.059 0.042 0.000 0.901 49 L HN -0.100 nan 8.230 nan 0.000 0.433 50 V N -0.168 119.793 119.914 0.077 0.000 2.295 50 V HA -0.272 3.849 4.120 0.001 0.000 0.246 50 V C 2.371 178.556 176.094 0.152 0.000 1.049 50 V CA 1.775 64.147 62.300 0.121 0.000 1.024 50 V CB -0.512 31.335 31.823 0.039 0.000 0.648 50 V HN 0.441 nan 8.190 nan 0.000 0.447 51 E N 0.048 120.283 120.200 0.058 0.000 2.130 51 E HA -0.269 4.081 4.350 0.001 0.000 0.196 51 E C 1.828 178.509 176.600 0.134 0.000 0.998 51 E CA 1.677 58.116 56.400 0.066 0.000 0.806 51 E CB -0.178 29.534 29.700 0.021 0.000 0.738 51 E HN 0.620 nan 8.360 nan 0.000 0.459 52 D N -0.274 120.192 120.400 0.111 0.000 2.289 52 D HA -0.089 4.551 4.640 0.001 0.000 0.207 52 D C 1.485 177.855 176.300 0.117 0.000 0.966 52 D CA 0.314 54.373 54.000 0.100 0.000 0.868 52 D CB -0.269 40.569 40.800 0.062 0.000 0.943 52 D HN 0.113 nan 8.370 nan 0.000 0.514 53 N N -0.510 118.287 118.700 0.161 0.000 2.331 53 N HA -0.128 4.612 4.740 0.001 0.000 0.180 53 N C 1.106 176.698 175.510 0.137 0.000 1.019 53 N CA 0.693 53.828 53.050 0.142 0.000 0.881 53 N CB 0.051 38.632 38.487 0.158 0.000 0.972 53 N HN 0.184 nan 8.380 nan 0.000 0.435 54 W N 1.005 122.315 121.300 0.017 0.000 2.576 54 W HA 0.364 5.024 4.660 0.001 0.000 0.275 54 W C 0.732 177.266 176.519 0.025 0.000 1.241 54 W CA 0.174 57.532 57.345 0.022 0.000 1.328 54 W CB -0.012 29.461 29.460 0.021 0.000 1.092 54 W HN -0.016 nan 8.180 nan 0.000 0.586 55 A N 1.454 124.405 122.820 0.218 0.000 2.316 55 A HA 0.561 4.882 4.320 0.001 0.000 0.324 55 A C -0.642 176.988 177.584 0.077 0.000 1.375 55 A CA -0.169 51.944 52.037 0.126 0.000 0.882 55 A CB 0.354 19.422 19.000 0.114 0.000 1.152 55 A HN 0.054 nan 8.150 nan 0.000 0.512 56 E N 3.475 123.701 120.200 0.044 0.000 2.593 56 E HA 0.120 4.471 4.350 0.001 0.000 0.362 56 E C -1.354 175.244 176.600 -0.003 0.000 0.962 56 E CA -0.182 56.236 56.400 0.030 0.000 0.760 56 E CB 0.605 30.326 29.700 0.035 0.000 1.521 56 E HN 0.708 nan 8.360 nan 0.000 0.384 57 D N 2.144 122.527 120.400 -0.029 0.000 2.149 57 D HA 0.247 4.887 4.640 0.001 0.000 0.291 57 D C 0.690 176.964 176.300 -0.045 0.000 1.134 57 D CA 0.091 54.066 54.000 -0.042 0.000 1.056 57 D CB 0.390 41.152 40.800 -0.064 0.000 1.151 57 D HN 0.341 nan 8.370 nan 0.000 0.479 58 N N -1.797 116.870 118.700 -0.054 0.000 2.936 58 N HA 0.283 5.024 4.740 0.001 0.000 0.165 58 N C -2.258 173.219 175.510 -0.056 0.000 1.621 58 N CA -0.316 52.702 53.050 -0.053 0.000 1.214 58 N CB -0.905 37.555 38.487 -0.045 0.000 0.959 58 N HN 0.109 nan 8.380 nan 0.000 0.573 63 S N 2.189 117.849 115.700 -0.067 0.000 2.406 63 S HA 0.220 4.691 4.470 0.001 0.000 0.224 63 S C -0.227 174.335 174.600 -0.064 0.000 1.426 63 S CA -0.567 57.603 58.200 -0.049 0.000 1.179 63 S CB 0.357 63.560 63.200 0.005 0.000 1.042 63 S HN 0.182 nan 8.310 nan 0.000 0.479 64 K N 2.326 122.628 120.400 -0.164 0.000 2.414 64 K HA 0.250 4.571 4.320 0.001 0.000 0.272 64 K C -0.110 176.522 176.600 0.054 0.000 0.993 64 K CA 0.129 56.292 56.287 -0.207 0.000 0.964 64 K CB 0.416 32.426 32.500 -0.815 0.000 0.925 64 K HN 0.414 nan 8.250 nan 0.000 0.487 65 I N 1.436 122.157 120.570 0.251 0.000 2.441 65 I HA 0.486 4.657 4.170 0.001 0.000 0.295 65 I C -0.119 176.250 176.117 0.420 0.000 0.994 65 I CA -0.607 60.858 61.300 0.274 0.000 1.144 65 I CB 1.378 39.483 38.000 0.176 0.000 1.314 65 I HN 0.678 nan 8.210 nan 0.000 0.445 66 A N 5.454 128.439 122.820 0.274 0.000 2.556 66 A HA 0.798 5.119 4.320 0.001 0.000 0.294 66 A C -1.415 176.204 177.584 0.060 0.000 1.091 66 A CA -0.528 51.586 52.037 0.129 0.000 0.704 66 A CB 2.032 21.093 19.000 0.101 0.000 1.300 66 A HN 0.358 nan 8.150 nan 0.000 0.406 67 V N 1.739 121.653 119.914 0.001 0.000 2.378 67 V HA 0.414 4.534 4.120 0.001 0.000 0.288 67 V C -0.770 175.316 176.094 -0.014 0.000 1.016 67 V CA -0.401 61.902 62.300 0.006 0.000 0.840 67 V CB 1.155 32.983 31.823 0.007 0.000 0.994 67 V HN 0.782 nan 8.190 nan 0.000 0.431 68 L N 7.219 128.439 121.223 -0.004 0.000 2.265 68 L HA 0.573 4.914 4.340 0.001 0.000 0.288 68 L C -0.270 176.605 176.870 0.009 0.000 1.058 68 L CA 0.338 55.168 54.840 -0.017 0.000 0.809 68 L CB 1.456 43.501 42.059 -0.024 0.000 1.179 68 L HN 0.428 nan 8.230 nan 0.000 0.429 69 V N 6.281 126.209 119.914 0.023 0.000 2.394 69 V HA 0.543 4.664 4.120 0.001 0.000 0.282 69 V C -0.311 175.857 176.094 0.123 0.000 1.031 69 V CA -0.523 61.834 62.300 0.096 0.000 0.881 69 V CB 1.634 33.567 31.823 0.184 0.000 0.982 69 V HN 0.554 nan 8.190 nan 0.000 0.451 70 V N 6.580 126.583 119.914 0.149 0.000 2.638 70 V HA 0.544 4.665 4.120 0.001 0.000 0.306 70 V C -0.400 175.848 176.094 0.256 0.000 1.052 70 V CA -0.462 61.952 62.300 0.191 0.000 0.885 70 V CB 2.139 34.046 31.823 0.139 0.000 0.999 70 V HN 0.678 nan 8.190 nan 0.000 0.424 71 I N 5.869 126.629 120.570 0.316 0.000 2.404 71 I HA 0.662 4.832 4.170 0.001 0.000 0.293 71 I C -0.830 175.455 176.117 0.280 0.000 0.992 71 I CA -0.598 60.826 61.300 0.206 0.000 1.149 71 I CB 1.581 39.665 38.000 0.140 0.000 1.315 71 I HN 0.821 nan 8.210 nan 0.000 0.446 72 Y N 2.980 123.321 120.300 0.068 0.000 2.689 72 Y HA 0.513 5.063 4.550 0.001 0.000 0.333 72 Y C -1.497 174.469 175.900 0.110 0.000 1.208 72 Y CA -1.392 56.756 58.100 0.080 0.000 1.055 72 Y CB 1.024 39.526 38.460 0.071 0.000 1.304 72 Y HN 0.346 nan 8.280 nan 0.000 0.455 73 D N 1.061 121.596 120.400 0.225 0.000 2.317 73 D HA 0.113 4.754 4.640 0.001 0.000 0.234 73 D C 0.530 176.966 176.300 0.227 0.000 1.112 73 D CA -0.140 53.964 54.000 0.172 0.000 0.840 73 D CB 0.613 41.532 40.800 0.198 0.000 1.078 73 D HN 0.923 nan 8.370 nan 0.000 0.486 74 H N 1.558 120.631 119.070 0.004 0.000 2.547 74 H HA 0.051 4.607 4.556 0.001 0.000 0.272 74 H C 0.768 176.091 175.328 -0.007 0.000 0.989 74 H CA 1.137 57.220 56.048 0.058 0.000 1.214 74 H CB -0.159 29.574 29.762 -0.049 0.000 1.389 74 H HN 0.508 nan 8.280 nan 0.000 0.577 75 H N -0.604 118.222 119.070 -0.407 0.000 2.524 75 H HA -0.017 4.540 4.556 0.001 0.000 0.282 75 H C 0.701 176.007 175.328 -0.036 0.000 1.016 75 H CA 0.387 56.286 56.048 -0.249 0.000 1.270 75 H CB 0.240 29.879 29.762 -0.204 0.000 1.394 75 H HN 0.321 nan 8.280 nan 0.000 0.568 76 Q N 2.263 122.142 119.800 0.131 0.000 2.286 76 Q HA 0.011 4.351 4.340 0.001 0.000 0.265 76 Q C -0.425 175.632 176.000 0.096 0.000 1.080 76 Q CA -0.292 55.580 55.803 0.115 0.000 0.906 76 Q CB 0.267 29.080 28.738 0.125 0.000 1.227 76 Q HN 0.130 nan 8.270 nan 0.000 0.409 77 R N 3.592 124.136 120.500 0.074 0.000 2.537 77 R HA -0.012 4.328 4.340 0.001 0.000 0.280 77 R C 0.176 176.505 176.300 0.047 0.000 1.058 77 R CA 0.608 56.745 56.100 0.061 0.000 1.057 77 R CB 0.117 30.446 30.300 0.048 0.000 0.973 77 R HN 0.969 nan 8.270 nan 0.000 0.438 78 E N -0.619 119.608 120.200 0.044 0.000 4.086 78 E HA -0.290 4.060 4.350 0.001 0.000 0.363 78 E C 1.023 177.630 176.600 0.011 0.000 0.616 78 E CA 1.042 57.459 56.400 0.027 0.000 1.293 78 E CB -1.150 28.561 29.700 0.019 0.000 1.747 78 E HN 0.433 nan 8.360 nan 0.000 0.405 79 L N 2.021 123.252 121.223 0.014 0.000 2.017 79 L HA -0.103 4.238 4.340 0.001 0.000 0.208 79 L C 1.956 178.767 176.870 -0.098 0.000 1.073 79 L CA 2.723 57.543 54.840 -0.033 0.000 0.745 79 L CB -0.664 41.388 42.059 -0.012 0.000 0.894 79 L HN 0.350 nan 8.230 nan 0.000 0.432 80 N N -0.763 117.898 118.700 -0.066 0.000 2.069 80 N HA -0.298 4.443 4.740 0.001 0.000 0.191 80 N C 1.960 177.435 175.510 -0.059 0.000 1.031 80 N CA 1.764 54.763 53.050 -0.085 0.000 0.852 80 N CB -0.033 38.486 38.487 0.053 0.000 1.018 80 N HN 0.500 nan 8.380 nan 0.000 0.423 81 Q N 1.161 120.950 119.800 -0.019 0.000 2.119 81 Q HA 0.005 4.346 4.340 0.001 0.000 0.201 81 Q C 2.078 178.062 176.000 -0.026 0.000 0.972 81 Q CA 1.245 57.041 55.803 -0.011 0.000 0.847 81 Q CB -0.076 28.670 28.738 0.013 0.000 0.903 81 Q HN 0.322 nan 8.270 nan 0.000 0.433 82 R N -0.764 119.714 120.500 -0.037 0.000 2.083 82 R HA -0.135 4.205 4.340 0.001 0.000 0.237 82 R C 2.353 178.610 176.300 -0.071 0.000 1.137 82 R CA 1.916 57.990 56.100 -0.044 0.000 0.951 82 R CB -0.326 29.947 30.300 -0.045 0.000 0.851 82 R HN 0.381 nan 8.270 nan 0.000 0.434 83 M N 0.129 119.664 119.600 -0.109 0.000 2.117 83 M HA -0.171 4.309 4.480 0.001 0.000 0.262 83 M C 2.234 178.452 176.300 -0.137 0.000 1.065 83 M CA 1.389 56.608 55.300 -0.134 0.000 1.114 83 M CB -0.256 32.228 32.600 -0.194 0.000 1.361 83 M HN 0.114 nan 8.290 nan 0.000 0.408 84 I N 0.667 121.158 120.570 -0.133 0.000 2.118 84 I HA -0.324 3.846 4.170 0.001 0.000 0.241 84 I C 1.892 177.887 176.117 -0.203 0.000 1.070 84 I CA 1.834 63.015 61.300 -0.199 0.000 1.327 84 I CB -1.441 36.495 38.000 -0.106 0.000 1.034 84 I HN 0.304 nan 8.210 nan 0.000 0.405 85 D N 0.857 121.227 120.400 -0.051 0.000 2.097 85 D HA -0.124 4.517 4.640 0.001 0.000 0.195 85 D C 2.335 178.637 176.300 0.003 0.000 0.989 85 D CA 1.064 55.083 54.000 0.030 0.000 0.827 85 D CB -0.280 40.537 40.800 0.029 0.000 0.966 85 D HN 0.317 nan 8.370 nan 0.000 0.456 86 I N 0.837 121.383 120.570 -0.040 0.000 2.208 86 I HA -0.282 3.888 4.170 0.001 0.000 0.245 86 I C 2.570 178.654 176.117 -0.056 0.000 1.097 86 I CA 1.114 62.387 61.300 -0.046 0.000 1.363 86 I CB -0.161 37.802 38.000 -0.063 0.000 1.051 86 I HN 0.019 nan 8.210 nan 0.000 0.413 87 Q N 0.601 120.342 119.800 -0.099 0.000 2.079 87 Q HA -0.231 4.110 4.340 0.001 0.000 0.200 87 Q C 2.083 178.047 176.000 -0.059 0.000 0.974 87 Q CA 1.850 57.587 55.803 -0.111 0.000 0.840 87 Q CB -0.294 28.341 28.738 -0.171 0.000 0.898 87 Q HN 0.618 nan 8.270 nan 0.000 0.430 88 H N -0.638 118.416 119.070 -0.027 0.000 2.387 88 H HA -0.049 4.507 4.556 0.001 0.000 0.299 88 H C 1.458 176.766 175.328 -0.033 0.000 1.090 88 H CA 0.956 56.990 56.048 -0.025 0.000 1.332 88 H CB 0.205 29.959 29.762 -0.012 0.000 1.386 88 H HN 0.372 nan 8.280 nan 0.000 0.516 89 A N 0.360 123.234 122.820 0.090 0.000 2.302 89 A HA 0.001 4.321 4.320 0.001 0.000 0.219 89 A C 2.060 179.647 177.584 0.004 0.000 1.243 89 A CA 0.682 52.741 52.037 0.036 0.000 0.856 89 A CB -0.223 18.792 19.000 0.025 0.000 0.893 89 A HN 0.481 nan 8.150 nan 0.000 0.491 90 S N -2.296 113.397 115.700 -0.011 0.000 2.475 90 S HA 0.383 4.854 4.470 0.001 0.000 0.224 90 S C 1.579 176.151 174.600 -0.047 0.000 1.042 90 S CA 1.213 59.390 58.200 -0.038 0.000 0.935 90 S CB -0.100 63.067 63.200 -0.055 0.000 0.801 90 S HN 1.704 nan 8.310 nan 0.000 0.509 91 G N 0.671 109.430 108.800 -0.069 0.000 2.194 91 G HA2 -0.210 3.750 3.960 0.001 0.000 0.236 91 G HA3 -0.210 3.750 3.960 0.001 0.000 0.236 91 G C 0.220 174.991 174.900 -0.215 0.000 0.987 91 G CA 0.220 45.250 45.100 -0.118 0.000 0.635 91 G HN 0.698 nan 8.290 nan 0.000 0.520 92 T N 2.384 116.843 114.554 -0.157 0.000 2.899 92 T HA 0.530 4.881 4.350 0.001 0.000 0.295 92 T C -0.153 174.421 174.700 -0.210 0.000 1.033 92 T CA -0.020 61.997 62.100 -0.138 0.000 1.084 92 T CB 0.885 69.728 68.868 -0.042 0.000 0.979 92 T HN 0.293 nan 8.240 nan 0.000 0.532 93 H N 0.994 120.086 119.070 0.037 0.000 2.476 93 H HA 0.373 4.930 4.556 0.001 0.000 0.328 93 H C -0.452 174.898 175.328 0.036 0.000 1.073 93 H CA -0.468 55.604 56.048 0.040 0.000 1.229 93 H CB 1.143 30.927 29.762 0.035 0.000 1.432 93 H HN 0.249 nan 8.280 nan 0.000 0.477 94 V N 5.510 125.513 119.914 0.147 0.000 2.488 94 V HA 0.008 4.129 4.120 0.001 0.000 0.277 94 V C 1.568 177.719 176.094 0.094 0.000 1.046 94 V CA -0.034 62.322 62.300 0.093 0.000 0.986 94 V CB 0.946 32.801 31.823 0.053 0.000 0.989 94 V HN 0.695 nan 8.190 nan 0.000 0.475 95 L N 3.313 124.580 121.223 0.073 0.000 2.408 95 L HA 0.299 4.640 4.340 0.001 0.000 0.215 95 L C 0.718 177.614 176.870 0.043 0.000 1.081 95 L CA 0.711 55.584 54.840 0.054 0.000 0.840 95 L CB 0.503 42.591 42.059 0.049 0.000 1.002 95 L HN 0.731 nan 8.230 nan 0.000 0.468 96 C N -0.269 119.057 119.300 0.043 0.000 3.292 96 C HA 0.480 4.940 4.460 0.001 0.000 0.368 96 C C -0.768 174.244 174.990 0.037 0.000 1.141 96 C CA -0.506 58.535 59.018 0.037 0.000 1.194 96 C CB 1.265 29.024 27.740 0.031 0.000 1.533 96 C HN 0.410 nan 8.230 nan 0.000 0.532 97 T N 1.624 116.201 114.554 0.038 0.000 2.916 97 T HA 0.739 5.090 4.350 0.001 0.000 0.298 97 T C -0.685 174.042 174.700 0.045 0.000 1.031 97 T CA -0.324 61.802 62.100 0.043 0.000 0.993 97 T CB 1.616 70.517 68.868 0.054 0.000 1.045 97 T HN 0.785 nan 8.240 nan 0.000 0.454 98 T N 2.476 117.052 114.554 0.037 0.000 2.859 98 T HA 0.512 4.863 4.350 0.001 0.000 0.281 98 T C -1.006 173.717 174.700 0.038 0.000 1.005 98 T CA -0.523 61.596 62.100 0.032 0.000 1.025 98 T CB 0.847 69.719 68.868 0.008 0.000 0.977 98 T HN 0.871 nan 8.240 nan 0.000 0.458 99 H N 2.366 121.384 119.070 -0.086 0.000 2.547 99 H HA 0.557 5.114 4.556 0.001 0.000 0.342 99 H C -1.085 174.083 175.328 -0.267 0.000 1.048 99 H CA -0.991 54.968 56.048 -0.149 0.000 1.204 99 H CB 0.515 30.182 29.762 -0.158 0.000 1.493 99 H HN 0.304 nan 8.280 nan 0.000 0.511 100 I N 5.430 125.787 120.570 -0.354 0.000 2.362 100 I HA 0.118 4.288 4.170 0.001 0.000 0.289 100 I C -0.148 175.805 176.117 -0.273 0.000 0.994 100 I CA -0.716 60.435 61.300 -0.248 0.000 1.158 100 I CB 1.070 38.972 38.000 -0.162 0.000 1.315 100 I HN 0.744 nan 8.210 nan 0.000 0.451 101 H N 7.245 126.355 119.070 0.067 0.000 3.157 101 H HA 0.259 4.815 4.556 0.001 0.000 0.260 101 H C 0.812 176.115 175.328 -0.041 0.000 1.232 101 H CA 0.001 56.056 56.048 0.011 0.000 1.488 101 H CB 0.942 30.699 29.762 -0.009 0.000 1.548 101 H HN 0.567 nan 8.280 nan 0.000 0.487 102 M N 1.553 121.164 119.600 0.017 0.000 2.098 102 M HA -0.088 4.392 4.480 0.001 0.000 0.262 102 M C 0.207 176.519 176.300 0.021 0.000 1.072 102 M CA 1.634 56.930 55.300 -0.006 0.000 1.133 102 M CB 0.221 32.796 32.600 -0.041 0.000 1.344 102 M HN 0.563 nan 8.290 nan 0.000 0.414 103 D N -2.828 117.593 120.400 0.034 0.000 3.103 103 D HA 0.067 4.708 4.640 0.001 0.000 0.337 103 D C 0.181 176.513 176.300 0.053 0.000 1.356 103 D CA -0.675 53.351 54.000 0.043 0.000 0.951 103 D CB 0.186 41.018 40.800 0.054 0.000 1.438 103 D HN 0.023 nan 8.370 nan 0.000 0.562 104 E N -1.341 118.891 120.200 0.054 0.000 2.118 104 E HA -0.258 4.093 4.350 0.001 0.000 0.195 104 E C 1.149 177.768 176.600 0.032 0.000 0.992 104 E CA 1.390 57.816 56.400 0.044 0.000 0.804 104 E CB 0.030 29.723 29.700 -0.011 0.000 0.741 104 E HN 0.386 nan 8.360 nan 0.000 0.458 105 H N -0.436 118.728 119.070 0.158 0.000 2.337 105 H HA 0.119 4.676 4.556 0.002 0.000 0.311 105 H C 0.596 175.977 175.328 0.088 0.000 1.054 105 H CA 0.292 56.418 56.048 0.131 0.000 1.385 105 H CB 0.013 29.843 29.762 0.113 0.000 1.437 105 H HN 0.046 nan 8.280 nan 0.000 0.553 106 N N 1.352 120.147 118.700 0.157 0.000 2.497 106 N HA 0.066 4.806 4.740 0.001 0.000 0.271 106 N C -0.568 174.882 175.510 -0.100 0.000 1.142 106 N CA 0.250 53.307 53.050 0.012 0.000 0.965 106 N CB 1.109 39.600 38.487 0.008 0.000 1.077 106 N HN 0.136 nan 8.380 nan 0.000 0.462 107 C N 2.419 121.527 119.300 -0.321 0.000 2.507 107 C HA 0.526 4.987 4.460 0.001 0.000 0.319 107 C C 0.256 174.963 174.990 -0.471 0.000 1.208 107 C CA -0.885 57.842 59.018 -0.486 0.000 1.619 107 C CB 0.968 28.256 27.740 -0.753 0.000 2.230 107 C HN 0.637 nan 8.230 nan 0.000 0.492 108 L N 2.892 123.865 121.223 -0.417 0.000 2.322 108 L HA 0.600 4.941 4.340 0.001 0.000 0.281 108 L C -0.403 176.293 176.870 -0.291 0.000 1.014 108 L CA 0.248 54.941 54.840 -0.245 0.000 0.815 108 L CB 0.859 42.825 42.059 -0.154 0.000 1.247 108 L HN 0.702 nan 8.230 nan 0.000 0.421 109 E N 2.552 122.698 120.200 -0.089 0.000 2.199 109 E HA 0.396 4.747 4.350 0.001 0.000 0.269 109 E C -1.064 175.545 176.600 0.015 0.000 0.899 109 E CA -0.712 55.669 56.400 -0.031 0.000 0.772 109 E CB 1.997 31.749 29.700 0.087 0.000 1.155 109 E HN 0.642 nan 8.360 nan 0.000 0.408 110 T N 0.351 114.910 114.554 0.009 0.000 2.770 110 T HA 0.596 4.946 4.350 0.001 0.000 0.283 110 T C -0.130 174.587 174.700 0.027 0.000 0.988 110 T CA -0.667 61.445 62.100 0.021 0.000 0.957 110 T CB 0.141 69.016 68.868 0.013 0.000 0.930 110 T HN 0.293 nan 8.240 nan 0.000 0.443 111 I N 4.455 125.041 120.570 0.027 0.000 2.382 111 I HA 0.371 4.541 4.170 0.001 0.000 0.285 111 I C -0.115 176.020 176.117 0.031 0.000 1.007 111 I CA -1.053 60.263 61.300 0.028 0.000 1.142 111 I CB 1.427 39.438 38.000 0.018 0.000 1.289 111 I HN 0.581 nan 8.210 nan 0.000 0.453 112 I N 7.247 127.839 120.570 0.038 0.000 2.396 112 I HA 0.263 4.433 4.170 0.001 0.000 0.289 112 I C -0.297 175.856 176.117 0.061 0.000 1.056 112 I CA -0.069 61.260 61.300 0.048 0.000 1.365 112 I CB 0.494 38.522 38.000 0.047 0.000 1.407 112 I HN 0.351 nan 8.210 nan 0.000 0.509 113 L N 6.686 127.956 121.223 0.077 0.000 2.346 113 L HA 0.544 4.884 4.340 0.001 0.000 0.274 113 L C -0.390 176.553 176.870 0.122 0.000 1.007 113 L CA -0.531 54.365 54.840 0.092 0.000 0.818 113 L CB 1.926 44.035 42.059 0.082 0.000 1.284 113 L HN 0.567 nan 8.230 nan 0.000 0.424 114 Q N 1.146 121.022 119.800 0.127 0.000 2.353 114 Q HA 0.775 5.116 4.340 0.001 0.000 0.268 114 Q C -0.588 175.480 176.000 0.115 0.000 1.045 114 Q CA -0.332 55.547 55.803 0.127 0.000 0.811 114 Q CB 2.565 31.377 28.738 0.123 0.000 1.305 114 Q HN 0.828 nan 8.270 nan 0.000 0.447 115 G N 2.116 110.956 108.800 0.065 0.000 2.344 115 G HA2 0.044 4.005 3.960 0.001 0.000 0.282 115 G HA3 0.044 4.005 3.960 0.001 0.000 0.282 115 G C -1.702 173.172 174.900 -0.044 0.000 1.281 115 G CA -0.580 44.536 45.100 0.026 0.000 0.877 115 G HN 0.832 nan 8.290 nan 0.000 0.494 116 N N -1.067 117.611 118.700 -0.036 0.000 2.495 116 N HA 0.458 5.199 4.740 0.001 0.000 0.280 116 N C 1.500 176.971 175.510 -0.066 0.000 1.168 116 N CA 0.592 53.593 53.050 -0.081 0.000 0.978 116 N CB 1.926 40.401 38.487 -0.020 0.000 1.191 116 N HN 0.859 nan 8.380 nan 0.000 0.497 117 S N 0.875 116.483 115.700 -0.153 0.000 2.399 117 S HA -0.223 4.248 4.470 0.001 0.000 0.231 117 S C 1.510 176.233 174.600 0.206 0.000 1.022 117 S CA 0.575 58.764 58.200 -0.017 0.000 0.983 117 S CB -0.931 62.240 63.200 -0.048 0.000 0.803 117 S HN 0.633 nan 8.310 nan 0.000 0.480 118 F N 2.381 122.349 119.950 0.030 0.000 2.084 118 F HA -0.002 4.526 4.527 0.001 0.000 0.296 118 F C 2.383 178.207 175.800 0.040 0.000 1.111 118 F CA 1.798 59.822 58.000 0.039 0.000 1.224 118 F CB -0.300 38.706 39.000 0.010 0.000 0.991 118 F HN 0.177 nan 8.300 nan 0.000 0.471 119 E N 0.680 120.839 120.200 -0.068 0.000 2.077 119 E HA -0.205 4.146 4.350 0.001 0.000 0.193 119 E C 2.276 178.800 176.600 -0.126 0.000 0.989 119 E CA 1.767 58.062 56.400 -0.174 0.000 0.800 119 E CB -0.233 29.453 29.700 -0.023 0.000 0.746 119 E HN 0.509 nan 8.360 nan 0.000 0.452 120 I N 0.974 121.544 120.570 -0.001 0.000 2.163 120 I HA -0.341 3.830 4.170 0.001 0.000 0.243 120 I C 2.454 178.583 176.117 0.020 0.000 1.085 120 I CA 1.387 62.726 61.300 0.065 0.000 1.347 120 I CB -0.252 37.894 38.000 0.243 0.000 1.044 120 I HN 0.149 nan 8.210 nan 0.000 0.408 121 Q N 0.023 119.839 119.800 0.027 0.000 2.079 121 Q HA -0.211 4.130 4.340 0.001 0.000 0.200 121 Q C 2.355 178.280 176.000 -0.125 0.000 0.974 121 Q CA 1.266 57.054 55.803 -0.025 0.000 0.840 121 Q CB -0.155 28.602 28.738 0.033 0.000 0.898 121 Q HN 0.351 nan 8.270 nan 0.000 0.430 122 R N 0.389 120.736 120.500 -0.255 0.000 2.096 122 R HA -0.171 4.170 4.340 0.001 0.000 0.235 122 R C 2.166 178.359 176.300 -0.178 0.000 1.127 122 R CA 0.960 56.885 56.100 -0.291 0.000 0.968 122 R CB -0.216 29.766 30.300 -0.531 0.000 0.861 122 R HN 0.197 nan 8.270 nan 0.000 0.440 123 L N 1.253 122.387 121.223 -0.149 0.000 2.079 123 L HA -0.218 4.123 4.340 0.001 0.000 0.210 123 L C 2.425 179.240 176.870 -0.092 0.000 1.081 123 L CA 1.819 56.596 54.840 -0.104 0.000 0.752 123 L CB -0.535 41.477 42.059 -0.079 0.000 0.896 123 L HN 0.286 nan 8.230 nan 0.000 0.433 124 Q N -0.683 119.063 119.800 -0.089 0.000 2.084 124 Q HA -0.202 4.139 4.340 0.001 0.000 0.202 124 Q C 2.251 178.192 176.000 -0.099 0.000 0.978 124 Q CA 1.988 57.734 55.803 -0.095 0.000 0.844 124 Q CB -0.129 28.551 28.738 -0.097 0.000 0.898 124 Q HN 0.596 nan 8.270 nan 0.000 0.426 125 L N 0.415 121.582 121.223 -0.094 0.000 2.093 125 L HA -0.159 4.182 4.340 0.001 0.000 0.208 125 L C 2.479 179.303 176.870 -0.075 0.000 1.085 125 L CA 1.394 56.185 54.840 -0.083 0.000 0.755 125 L CB -0.313 41.701 42.059 -0.076 0.000 0.904 125 L HN 0.246 nan 8.230 nan 0.000 0.435 126 E N 0.715 120.866 120.200 -0.080 0.000 2.028 126 E HA -0.206 4.145 4.350 0.001 0.000 0.191 126 E C 2.218 178.777 176.600 -0.068 0.000 0.988 126 E CA 1.263 57.621 56.400 -0.070 0.000 0.799 126 E CB 0.011 29.667 29.700 -0.073 0.000 0.755 126 E HN 0.198 nan 8.360 nan 0.000 0.447 127 I N 1.097 121.620 120.570 -0.078 0.000 2.208 127 I HA -0.176 3.995 4.170 0.001 0.000 0.245 127 I C 2.443 178.516 176.117 -0.073 0.000 1.097 127 I CA 1.698 62.949 61.300 -0.082 0.000 1.363 127 I CB -1.661 36.286 38.000 -0.089 0.000 1.051 127 I HN 0.362 nan 8.210 nan 0.000 0.413 128 G N 0.468 109.220 108.800 -0.080 0.000 2.422 128 G HA2 -0.157 3.803 3.960 0.001 0.000 0.218 128 G HA3 -0.157 3.803 3.960 0.001 0.000 0.218 128 G C 1.681 176.550 174.900 -0.052 0.000 1.140 128 G CA 0.744 45.797 45.100 -0.078 0.000 0.775 128 G HN 0.498 nan 8.290 nan 0.000 0.545 129 G N 0.144 108.915 108.800 -0.048 0.000 2.598 129 G HA2 0.149 4.110 3.960 0.001 0.000 0.215 129 G HA3 0.149 4.110 3.960 0.001 0.000 0.215 129 G C 0.706 175.592 174.900 -0.024 0.000 1.131 129 G CA -0.290 44.790 45.100 -0.033 0.000 0.785 129 G HN 0.391 nan 8.290 nan 0.000 0.539 130 L N 0.521 121.727 121.223 -0.029 0.000 2.416 130 L HA 0.277 4.618 4.340 0.001 0.000 0.272 130 L C 1.040 177.908 176.870 -0.003 0.000 1.161 130 L CA -0.759 54.068 54.840 -0.022 0.000 0.845 130 L CB 0.831 42.865 42.059 -0.041 0.000 1.119 130 L HN 0.045 nan 8.230 nan 0.000 0.464 131 R N 1.495 121.997 120.500 0.004 0.000 2.537 131 R HA 0.231 4.572 4.340 0.001 0.000 0.280 131 R C 1.043 177.366 176.300 0.038 0.000 1.058 131 R CA 1.153 57.265 56.100 0.019 0.000 1.057 131 R CB 0.332 30.642 30.300 0.017 0.000 0.973 131 R HN 0.894 nan 8.270 nan 0.000 0.438 132 G N 2.116 110.951 108.800 0.057 0.000 2.217 132 G HA2 -0.262 3.698 3.960 0.001 0.000 0.246 132 G HA3 -0.262 3.698 3.960 0.001 0.000 0.246 132 G C -0.159 174.826 174.900 0.142 0.000 0.990 132 G CA 0.040 45.200 45.100 0.100 0.000 0.627 132 G HN 0.524 nan 8.290 nan 0.000 0.522 133 V N 1.668 121.642 119.914 0.100 0.000 2.408 133 V HA 0.332 4.453 4.120 0.001 0.000 0.267 133 V C 1.329 177.488 176.094 0.108 0.000 1.047 133 V CA 0.787 63.158 62.300 0.118 0.000 0.937 133 V CB 1.285 33.135 31.823 0.044 0.000 0.999 133 V HN 0.424 nan 8.190 nan 0.000 0.472 134 K N 3.993 124.485 120.400 0.153 0.000 2.284 134 K HA 0.229 4.549 4.320 0.001 0.000 0.198 134 K C -0.043 176.689 176.600 0.220 0.000 1.048 134 K CA 0.691 57.066 56.287 0.147 0.000 0.987 134 K CB 0.518 33.097 32.500 0.132 0.000 0.800 134 K HN 0.502 nan 8.250 nan 0.000 0.486 135 F N 0.370 120.342 119.950 0.036 0.000 2.605 135 F HA 0.476 5.003 4.527 0.000 0.000 0.320 135 F C -2.027 173.786 175.800 0.021 0.000 1.159 135 F CA -0.911 57.101 58.000 0.019 0.000 0.999 135 F CB 1.696 40.703 39.000 0.011 0.000 1.258 135 F HN -0.178 nan 8.300 nan 0.000 0.464 136 A N 6.021 128.500 122.820 -0.569 0.000 2.402 136 A HA 0.727 5.048 4.320 0.001 0.000 0.291 136 A C -1.629 175.576 177.584 -0.632 0.000 1.051 136 A CA -0.703 51.069 52.037 -0.442 0.000 0.716 136 A CB 1.569 20.446 19.000 -0.204 0.000 1.223 136 A HN 0.737 nan 8.150 nan 0.000 0.425 137 K N 2.775 122.870 120.400 -0.509 0.000 2.513 137 K HA 0.607 4.928 4.320 0.001 0.000 0.251 137 K C -1.748 174.752 176.600 -0.167 0.000 0.939 137 K CA -0.553 55.511 56.287 -0.372 0.000 0.793 137 K CB 1.585 33.833 32.500 -0.420 0.000 1.241 137 K HN 0.682 nan 8.250 nan 0.000 0.431 138 L N 3.235 124.365 121.223 -0.155 0.000 2.292 138 L HA 0.392 4.733 4.340 0.001 0.000 0.284 138 L C -0.613 176.165 176.870 -0.154 0.000 1.065 138 L CA -0.342 54.412 54.840 -0.144 0.000 0.806 138 L CB 1.823 43.778 42.059 -0.174 0.000 1.175 138 L HN 0.744 nan 8.230 nan 0.000 0.431 139 T N 4.034 118.504 114.554 -0.141 0.000 2.821 139 T HA 0.285 4.635 4.350 0.001 0.000 0.307 139 T C -0.153 174.399 174.700 -0.247 0.000 1.034 139 T CA -0.668 61.338 62.100 -0.157 0.000 0.953 139 T CB 0.715 69.537 68.868 -0.076 0.000 0.968 139 T HN 0.406 nan 8.240 nan 0.000 0.462 140 K N 2.044 122.181 120.400 -0.437 0.000 2.295 140 K HA 0.638 4.958 4.320 0.001 0.000 0.270 140 K C 0.014 176.408 176.600 -0.343 0.000 1.011 140 K CA -0.434 55.380 56.287 -0.788 0.000 0.953 140 K CB 0.765 32.381 32.500 -1.473 0.000 0.956 140 K HN 0.636 nan 8.250 nan 0.000 0.477 141 A N 1.286 124.086 122.820 -0.034 0.000 2.380 141 A HA 0.697 5.018 4.320 0.001 0.000 0.315 141 A C -0.771 177.063 177.584 0.417 0.000 1.101 141 A CA -0.490 51.654 52.037 0.179 0.000 0.771 141 A CB 1.970 21.064 19.000 0.155 0.000 1.287 141 A HN 0.548 nan 8.150 nan 0.000 0.436 142 S N 0.000 115.844 115.700 0.241 0.000 2.498 142 S HA 0.000 4.471 4.470 0.001 0.000 0.327 142 S CA 0.000 58.316 58.200 0.193 0.000 1.107 142 S CB 0.000 63.324 63.200 0.207 0.000 0.593 142 S HN 0.000 nan 8.310 nan 0.000 0.517