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 2r4z_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVWGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKINGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.594 174.600 -0.010 0.000 1.055 2 S CA 0.000 58.217 58.200 0.028 0.000 1.107 2 S CB 0.000 63.231 63.200 0.052 0.000 0.593 3 V N 6.186 126.067 119.914 -0.056 0.000 2.515 3 V HA -0.034 4.086 4.120 -0.000 0.000 0.250 3 V C 1.460 177.398 176.094 -0.260 0.000 1.058 3 V CA 1.889 64.071 62.300 -0.195 0.000 1.064 3 V CB -0.625 31.015 31.823 -0.304 0.000 0.675 3 V HN 0.944 nan 8.190 nan 0.000 0.461 4 Y N 0.396 120.669 120.300 -0.045 0.000 2.263 4 Y HA -0.102 4.448 4.550 -0.001 0.000 0.292 4 Y C 2.494 178.370 175.900 -0.041 0.000 1.130 4 Y CA 1.807 59.882 58.100 -0.042 0.000 1.179 4 Y CB -0.341 38.099 38.460 -0.033 0.000 0.998 4 Y HN 0.327 nan 8.280 nan 0.000 0.532 5 D N -0.493 119.963 120.400 0.094 0.000 2.149 5 D HA -0.094 4.546 4.640 -0.000 0.000 0.201 5 D C 2.240 178.537 176.300 -0.006 0.000 0.972 5 D CA 1.210 55.234 54.000 0.040 0.000 0.835 5 D CB -0.379 40.439 40.800 0.030 0.000 0.966 5 D HN 0.312 nan 8.370 nan 0.000 0.476 6 A N 1.072 123.872 122.820 -0.035 0.000 1.933 6 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 6 A C 2.290 179.823 177.584 -0.084 0.000 1.175 6 A CA 1.936 53.935 52.037 -0.063 0.000 0.628 6 A CB -0.551 18.398 19.000 -0.086 0.000 0.814 6 A HN 0.223 nan 8.150 nan 0.000 0.444 7 A N -0.216 122.543 122.820 -0.102 0.000 1.969 7 A HA 0.231 4.551 4.320 -0.000 0.000 0.218 7 A C 2.359 179.905 177.584 -0.064 0.000 1.169 7 A CA 1.677 53.647 52.037 -0.111 0.000 0.635 7 A CB -0.796 18.121 19.000 -0.137 0.000 0.810 7 A HN 1.048 nan 8.150 nan 0.000 0.445 8 A N -0.980 121.823 122.820 -0.029 0.000 2.121 8 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 8 A C 1.907 179.473 177.584 -0.030 0.000 1.154 8 A CA 1.226 53.254 52.037 -0.015 0.000 0.679 8 A CB -0.309 18.694 19.000 0.005 0.000 0.795 8 A HN 0.512 nan 8.150 nan 0.000 0.458 9 Q N -0.365 119.410 119.800 -0.043 0.000 2.435 9 Q HA 0.071 4.411 4.340 -0.000 0.000 0.207 9 Q C 0.229 176.193 176.000 -0.060 0.000 0.956 9 Q CA 0.441 56.216 55.803 -0.046 0.000 0.917 9 Q CB -0.247 28.462 28.738 -0.048 0.000 0.997 9 Q HN 0.650 nan 8.270 nan 0.000 0.497 10 L N 3.029 124.208 121.223 -0.072 0.000 2.384 10 L HA 0.095 4.435 4.340 -0.000 0.000 0.258 10 L C 0.818 177.649 176.870 -0.066 0.000 1.266 10 L CA -0.389 54.398 54.840 -0.088 0.000 1.162 10 L CB -0.564 41.427 42.059 -0.112 0.000 1.375 10 L HN 0.029 nan 8.230 nan 0.000 0.420 11 T N -2.014 112.507 114.554 -0.056 0.000 2.732 11 T HA 0.350 4.700 4.350 -0.000 0.000 0.287 11 T C 1.485 176.161 174.700 -0.039 0.000 0.993 11 T CA -0.054 62.021 62.100 -0.040 0.000 0.966 11 T CB 1.531 70.378 68.868 -0.034 0.000 1.047 11 T HN 0.378 nan 8.240 nan 0.000 0.527 12 A N 0.594 123.398 122.820 -0.026 0.000 1.908 12 A HA -0.117 4.202 4.320 -0.000 0.000 0.218 12 A C 2.069 179.642 177.584 -0.019 0.000 1.181 12 A CA 1.843 53.869 52.037 -0.018 0.000 0.627 12 A CB -1.107 17.888 19.000 -0.009 0.000 0.818 12 A HN 0.907 nan 8.150 nan 0.000 0.445 13 D N -0.352 120.034 120.400 -0.023 0.000 2.144 13 D HA -0.084 4.556 4.640 -0.000 0.000 0.200 13 D C 2.088 178.365 176.300 -0.040 0.000 0.978 13 D CA 1.426 55.411 54.000 -0.025 0.000 0.833 13 D CB -0.384 40.397 40.800 -0.031 0.000 0.961 13 D HN 0.254 nan 8.370 nan 0.000 0.470 14 V N 1.399 121.279 119.914 -0.056 0.000 2.358 14 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 14 V C 2.364 178.401 176.094 -0.095 0.000 1.047 14 V CA 1.419 63.669 62.300 -0.084 0.000 1.035 14 V CB -0.329 31.436 31.823 -0.095 0.000 0.658 14 V HN 0.147 nan 8.190 nan 0.000 0.452 15 K N 0.132 120.484 120.400 -0.079 0.000 2.103 15 K HA -0.246 4.074 4.320 -0.000 0.000 0.207 15 K C 2.254 178.834 176.600 -0.034 0.000 1.048 15 K CA 1.621 57.860 56.287 -0.080 0.000 0.930 15 K CB -0.200 32.267 32.500 -0.055 0.000 0.716 15 K HN 0.362 nan 8.250 nan 0.000 0.444 16 K N 1.139 121.540 120.400 0.001 0.000 2.025 16 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 16 K C 1.479 178.148 176.600 0.115 0.000 1.049 16 K CA 1.810 58.130 56.287 0.055 0.000 0.933 16 K CB 0.080 32.613 32.500 0.055 0.000 0.714 16 K HN -0.002 nan 8.250 nan 0.000 0.438 17 D N 0.842 121.298 120.400 0.094 0.000 2.144 17 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 17 D C 1.926 178.389 176.300 0.272 0.000 0.984 17 D CA 0.927 55.059 54.000 0.220 0.000 0.834 17 D CB -0.055 40.735 40.800 -0.017 0.000 0.955 17 D HN 0.235 nan 8.370 nan 0.000 0.465 18 L N 0.233 121.458 121.223 0.003 0.000 2.027 18 L HA -0.094 4.245 4.340 -0.000 0.000 0.206 18 L C 2.605 179.541 176.870 0.110 0.000 1.074 18 L CA 1.039 55.767 54.840 -0.188 0.000 0.745 18 L CB -0.183 41.567 42.059 -0.514 0.000 0.898 18 L HN -0.057 nan 8.230 nan 0.000 0.433 19 R N -0.119 120.446 120.500 0.107 0.000 2.066 19 R HA -0.143 4.196 4.340 -0.000 0.000 0.232 19 R C 1.936 178.384 176.300 0.247 0.000 1.131 19 R CA 1.496 57.713 56.100 0.195 0.000 0.955 19 R CB -0.415 29.961 30.300 0.127 0.000 0.851 19 R HN 0.345 nan 8.270 nan 0.000 0.432 20 D N 0.374 120.909 120.400 0.226 0.000 2.104 20 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 20 D C 2.068 178.408 176.300 0.067 0.000 0.994 20 D CA 2.003 56.129 54.000 0.209 0.000 0.830 20 D CB -0.282 40.708 40.800 0.317 0.000 0.959 20 D HN 0.228 nan 8.370 nan 0.000 0.452 21 S N -0.508 115.191 115.700 -0.000 0.000 2.406 21 S HA -0.134 4.336 4.470 -0.000 0.000 0.228 21 S C 2.013 176.541 174.600 -0.119 0.000 1.020 21 S CA 0.261 58.127 58.200 -0.555 0.000 0.965 21 S CB -0.914 62.112 63.200 -0.289 0.000 0.798 21 S HN 0.507 nan 8.310 nan 0.000 0.488 22 W N 2.662 124.048 121.300 0.142 0.000 2.425 22 W HA -0.017 4.642 4.660 -0.001 0.000 0.277 22 W C 2.005 178.555 176.519 0.052 0.000 1.231 22 W CA 1.149 58.631 57.345 0.229 0.000 1.248 22 W CB -0.111 29.551 29.460 0.336 0.000 1.117 22 W HN 0.259 nan 8.180 nan 0.000 0.568 23 K N 0.870 121.288 120.400 0.029 0.000 2.113 23 K HA -0.176 4.143 4.320 -0.000 0.000 0.208 23 K C 1.638 178.130 176.600 -0.181 0.000 1.047 23 K CA 1.631 57.875 56.287 -0.071 0.000 0.928 23 K CB -0.622 31.892 32.500 0.023 0.000 0.716 23 K HN 0.182 nan 8.250 nan 0.000 0.446 24 V N -1.076 118.719 119.914 -0.198 0.000 2.403 24 V HA -0.123 3.997 4.120 -0.000 0.000 0.239 24 V C 1.982 177.950 176.094 -0.210 0.000 1.041 24 V CA 1.233 63.432 62.300 -0.169 0.000 1.051 24 V CB -0.619 31.149 31.823 -0.092 0.000 0.704 24 V HN 0.361 nan 8.190 nan 0.000 0.472 25 W N 1.939 122.944 121.300 -0.492 0.000 2.342 25 W HA -0.086 4.575 4.660 0.000 0.000 0.297 25 W C 2.145 178.195 176.519 -0.782 0.000 1.213 25 W CA 1.618 58.656 57.345 -0.513 0.000 1.251 25 W CB -0.730 28.471 29.460 -0.432 0.000 1.136 25 W HN 0.258 nan 8.180 nan 0.000 0.526 26 G N -0.919 107.086 108.800 -1.326 0.000 2.985 26 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.209 26 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.209 26 G C 1.437 175.738 174.900 -0.998 0.000 1.165 26 G CA 0.759 44.648 45.100 -2.019 0.000 0.776 26 G HN 0.289 nan 8.290 nan 0.000 0.541 27 S N -0.608 114.717 115.700 -0.626 0.000 2.461 27 S HA -0.012 4.458 4.470 -0.000 0.000 0.228 27 S C 0.745 175.173 174.600 -0.286 0.000 1.005 27 S CA 0.735 58.716 58.200 -0.365 0.000 0.942 27 S CB 0.267 63.325 63.200 -0.237 0.000 0.776 27 S HN 0.161 nan 8.310 nan 0.000 0.514 28 D N 0.773 120.986 120.400 -0.311 0.000 2.441 28 D HA 0.362 5.001 4.640 -0.000 0.000 0.287 28 D C 0.622 176.748 176.300 -0.289 0.000 1.198 28 D CA -0.428 53.435 54.000 -0.228 0.000 0.894 28 D CB 0.659 41.369 40.800 -0.151 0.000 1.070 28 D HN 0.098 nan 8.370 nan 0.000 0.499 29 K N 1.211 121.417 120.400 -0.323 0.000 2.057 29 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 29 K C 1.756 178.217 176.600 -0.230 0.000 1.049 29 K CA 0.919 56.992 56.287 -0.357 0.000 0.931 29 K CB 0.321 32.574 32.500 -0.413 0.000 0.714 29 K HN 0.236 nan 8.250 nan 0.000 0.440 30 K N 0.661 120.977 120.400 -0.141 0.000 1.984 30 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 30 K C 2.244 178.792 176.600 -0.086 0.000 1.046 30 K CA 1.715 57.952 56.287 -0.082 0.000 0.934 30 K CB -0.414 32.060 32.500 -0.044 0.000 0.717 30 K HN 0.175 nan 8.250 nan 0.000 0.438 31 G N 1.035 109.782 108.800 -0.088 0.000 2.459 31 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 31 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 31 G C 1.317 176.173 174.900 -0.073 0.000 1.183 31 G CA 1.058 46.117 45.100 -0.069 0.000 0.776 31 G HN 0.341 nan 8.290 nan 0.000 0.552 32 N N 1.075 119.705 118.700 -0.118 0.000 2.270 32 N HA -0.032 4.707 4.740 -0.000 0.000 0.181 32 N C 2.293 177.724 175.510 -0.132 0.000 1.016 32 N CA 1.105 54.100 53.050 -0.092 0.000 0.870 32 N CB -0.680 37.712 38.487 -0.159 0.000 0.979 32 N HN 0.321 nan 8.380 nan 0.000 0.431 33 G N 0.819 109.494 108.800 -0.208 0.000 2.421 33 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.216 33 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.216 33 G C 1.644 176.478 174.900 -0.110 0.000 1.171 33 G CA 0.708 45.689 45.100 -0.198 0.000 0.775 33 G HN 0.184 nan 8.290 nan 0.000 0.543 34 V N 1.556 121.428 119.914 -0.070 0.000 2.427 34 V HA -0.095 4.024 4.120 -0.000 0.000 0.248 34 V C 3.305 179.373 176.094 -0.042 0.000 1.051 34 V CA 1.892 64.173 62.300 -0.032 0.000 1.048 34 V CB -0.763 31.056 31.823 -0.007 0.000 0.666 34 V HN 0.471 nan 8.190 nan 0.000 0.456 35 A N -0.101 122.698 122.820 -0.035 0.000 1.933 35 A HA -0.187 4.132 4.320 -0.000 0.000 0.218 35 A C 2.157 179.714 177.584 -0.044 0.000 1.175 35 A CA 1.999 54.022 52.037 -0.024 0.000 0.628 35 A CB -0.523 18.478 19.000 0.002 0.000 0.814 35 A HN 0.458 nan 8.150 nan 0.000 0.444 36 L N -0.955 120.248 121.223 -0.033 0.000 2.046 36 L HA -0.137 4.202 4.340 -0.000 0.000 0.208 36 L C 2.337 179.089 176.870 -0.196 0.000 1.077 36 L CA 1.959 56.773 54.840 -0.044 0.000 0.747 36 L CB -0.455 41.623 42.059 0.031 0.000 0.896 36 L HN 0.286 nan 8.230 nan 0.000 0.432 37 M N -0.656 118.785 119.600 -0.265 0.000 2.099 37 M HA -0.124 4.356 4.480 -0.000 0.000 0.262 37 M C 2.341 178.175 176.300 -0.777 0.000 1.067 37 M CA 2.086 57.026 55.300 -0.600 0.000 1.124 37 M CB -1.824 30.543 32.600 -0.388 0.000 1.353 37 M HN 0.556 nan 8.290 nan 0.000 0.410 38 T N -2.446 111.941 114.554 -0.277 0.000 2.788 38 T HA -0.111 4.238 4.350 -0.000 0.000 0.268 38 T C 1.780 176.420 174.700 -0.101 0.000 1.044 38 T CA 1.984 64.044 62.100 -0.066 0.000 1.139 38 T CB -0.930 67.948 68.868 0.017 0.000 0.867 38 T HN 0.283 nan 8.240 nan 0.000 0.454 39 T N 2.246 116.713 114.554 -0.144 0.000 2.777 39 T HA 0.060 4.410 4.350 -0.000 0.000 0.266 39 T C 1.798 176.418 174.700 -0.134 0.000 1.040 39 T CA 1.154 63.193 62.100 -0.102 0.000 1.141 39 T CB -0.529 68.287 68.868 -0.088 0.000 0.868 39 T HN 0.268 nan 8.240 nan 0.000 0.444 40 L N 0.798 121.858 121.223 -0.271 0.000 2.012 40 L HA -0.045 4.295 4.340 -0.000 0.000 0.210 40 L C 1.911 178.701 176.870 -0.134 0.000 1.073 40 L CA 1.895 56.577 54.840 -0.263 0.000 0.748 40 L CB -0.894 40.896 42.059 -0.448 0.000 0.891 40 L HN 0.133 nan 8.230 nan 0.000 0.431 41 F N 0.176 120.078 119.950 -0.079 0.000 2.146 41 F HA -0.044 4.483 4.527 -0.001 0.000 0.298 41 F C 2.600 178.380 175.800 -0.033 0.000 1.096 41 F CA 0.873 58.831 58.000 -0.068 0.000 1.275 41 F CB -1.771 37.164 39.000 -0.108 0.000 1.008 41 F HN 0.208 nan 8.300 nan 0.000 0.480 42 A N -0.130 122.774 122.820 0.139 0.000 1.898 42 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 42 A C 1.726 179.341 177.584 0.051 0.000 1.181 42 A CA 2.006 54.089 52.037 0.077 0.000 0.620 42 A CB -0.660 18.366 19.000 0.042 0.000 0.819 42 A HN 0.288 nan 8.150 nan 0.000 0.442 43 D N -0.820 119.601 120.400 0.035 0.000 2.360 43 D HA 0.066 4.705 4.640 -0.000 0.000 0.210 43 D C -0.469 175.856 176.300 0.042 0.000 1.047 43 D CA 0.408 54.423 54.000 0.026 0.000 0.854 43 D CB -0.058 40.745 40.800 0.005 0.000 0.936 43 D HN 0.513 nan 8.370 nan 0.000 0.514 44 N N 0.238 118.980 118.700 0.069 0.000 2.687 44 N HA 0.108 4.848 4.740 -0.000 0.000 0.275 44 N C 0.591 176.179 175.510 0.130 0.000 1.789 44 N CA -0.114 52.991 53.050 0.092 0.000 0.806 44 N CB 0.985 39.531 38.487 0.098 0.000 1.256 44 N HN -0.145 nan 8.380 nan 0.000 0.500 45 Q N 0.717 120.576 119.800 0.098 0.000 2.248 45 Q HA -0.221 4.119 4.340 -0.000 0.000 0.208 45 Q C 1.519 177.562 176.000 0.071 0.000 0.984 45 Q CA 1.247 57.101 55.803 0.086 0.000 0.875 45 Q CB 0.062 28.828 28.738 0.047 0.000 0.910 45 Q HN 0.579 nan 8.270 nan 0.000 0.433 46 E N 0.435 120.675 120.200 0.066 0.000 2.516 46 E HA -0.121 4.229 4.350 -0.000 0.000 0.199 46 E C 1.189 177.811 176.600 0.036 0.000 1.069 46 E CA 1.482 57.901 56.400 0.032 0.000 0.876 46 E CB -0.083 29.638 29.700 0.035 0.000 0.843 46 E HN 0.401 nan 8.360 nan 0.000 0.530 47 T N -2.424 112.228 114.554 0.162 0.000 3.022 47 T HA 0.251 4.601 4.350 -0.000 0.000 0.250 47 T C 1.987 176.939 174.700 0.420 0.000 1.060 47 T CA -0.207 62.096 62.100 0.337 0.000 1.013 47 T CB -0.374 68.802 68.868 0.513 0.000 0.982 47 T HN 0.091 nan 8.240 nan 0.000 0.508 48 I N 2.007 122.715 120.570 0.230 0.000 2.264 48 I HA -0.044 4.126 4.170 -0.000 0.000 0.248 48 I C 2.938 179.110 176.117 0.092 0.000 1.111 48 I CA 1.410 62.771 61.300 0.102 0.000 1.382 48 I CB -0.773 37.167 38.000 -0.099 0.000 1.060 48 I HN 0.453 nan 8.210 nan 0.000 0.418 49 G N 0.334 109.108 108.800 -0.043 0.000 2.469 49 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.220 49 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.220 49 G C 1.377 176.245 174.900 -0.054 0.000 1.136 49 G CA 0.695 45.730 45.100 -0.108 0.000 0.759 49 G HN 0.308 nan 8.290 nan 0.000 0.562 50 Y N -0.277 120.041 120.300 0.030 0.000 2.403 50 Y HA 0.084 4.633 4.550 -0.000 0.000 0.291 50 Y C 1.587 177.303 175.900 -0.306 0.000 1.143 50 Y CA 0.110 58.117 58.100 -0.155 0.000 1.257 50 Y CB -0.414 37.886 38.460 -0.266 0.000 0.984 50 Y HN 0.223 nan 8.280 nan 0.000 0.550 51 F N -0.043 119.968 119.950 0.101 0.000 2.660 51 F HA 0.202 4.729 4.527 -0.001 0.000 0.297 51 F C 1.847 177.603 175.800 -0.073 0.000 1.132 51 F CA -0.382 57.610 58.000 -0.013 0.000 1.372 51 F CB -0.260 38.699 39.000 -0.068 0.000 1.003 51 F HN -0.099 nan 8.300 nan 0.000 0.524 52 K N 1.327 121.762 120.400 0.059 0.000 2.127 52 K HA -0.259 4.061 4.320 -0.000 0.000 0.208 52 K C 2.353 178.961 176.600 0.013 0.000 1.047 52 K CA 1.527 57.823 56.287 0.015 0.000 0.927 52 K CB -0.093 32.407 32.500 0.001 0.000 0.716 52 K HN 0.277 nan 8.250 nan 0.000 0.450 53 R N 0.732 121.243 120.500 0.018 0.000 2.127 53 R HA -0.097 4.242 4.340 -0.000 0.000 0.238 53 R C 1.997 178.312 176.300 0.024 0.000 1.134 53 R CA 1.341 57.452 56.100 0.017 0.000 0.975 53 R CB -0.193 30.117 30.300 0.017 0.000 0.865 53 R HN 0.291 nan 8.270 nan 0.000 0.447 54 L N -0.045 121.198 121.223 0.034 0.000 2.552 54 L HA 0.111 4.451 4.340 -0.000 0.000 0.227 54 L C 1.460 178.331 176.870 0.002 0.000 1.146 54 L CA 0.471 55.329 54.840 0.030 0.000 0.858 54 L CB -0.580 41.502 42.059 0.039 0.000 0.969 54 L HN 0.572 nan 8.230 nan 0.000 0.451 55 G N 1.023 109.817 108.800 -0.010 0.000 2.509 55 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.256 55 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.256 55 G C -0.298 174.569 174.900 -0.055 0.000 1.152 55 G CA 0.176 45.262 45.100 -0.024 0.000 0.951 55 G HN 0.353 nan 8.290 nan 0.000 0.559 56 D N 1.188 121.556 120.400 -0.052 0.000 2.468 56 D HA 0.440 5.080 4.640 -0.000 0.000 0.218 56 D C 1.873 178.118 176.300 -0.092 0.000 1.155 56 D CA 0.540 54.496 54.000 -0.074 0.000 0.924 56 D CB 0.754 41.526 40.800 -0.047 0.000 1.029 56 D HN 1.146 nan 8.370 nan 0.000 0.515 57 V N 1.855 121.661 119.914 -0.180 0.000 3.078 57 V HA -0.140 3.980 4.120 -0.000 0.000 0.265 57 V C 1.816 177.853 176.094 -0.094 0.000 1.122 57 V CA 1.583 63.757 62.300 -0.210 0.000 1.141 57 V CB -1.035 30.384 31.823 -0.673 0.000 0.735 57 V HN 0.504 nan 8.190 nan 0.000 0.498 58 S N 0.223 115.872 115.700 -0.084 0.000 2.474 58 S HA -0.193 4.277 4.470 -0.000 0.000 0.235 58 S C 1.827 176.429 174.600 0.002 0.000 0.997 58 S CA 1.277 59.463 58.200 -0.023 0.000 0.949 58 S CB -0.614 62.567 63.200 -0.031 0.000 0.766 58 S HN 0.750 nan 8.310 nan 0.000 0.517 59 Q N 1.191 120.988 119.800 -0.005 0.000 2.369 59 Q HA 0.206 4.546 4.340 -0.000 0.000 0.206 59 Q C 1.760 177.773 176.000 0.021 0.000 0.963 59 Q CA 0.298 56.104 55.803 0.006 0.000 0.894 59 Q CB -0.634 28.105 28.738 0.001 0.000 0.965 59 Q HN 0.741 nan 8.270 nan 0.000 0.475 60 G N 1.640 110.463 108.800 0.039 0.000 2.622 60 G HA2 -0.468 3.491 3.960 -0.000 0.000 0.307 60 G HA3 -0.468 3.491 3.960 -0.000 0.000 0.307 60 G C 0.660 175.587 174.900 0.044 0.000 1.226 60 G CA 0.649 45.782 45.100 0.055 0.000 0.997 60 G HN 0.348 nan 8.290 nan 0.000 0.551 61 M N 1.500 121.118 119.600 0.031 0.000 2.260 61 M HA 0.168 4.647 4.480 -0.000 0.000 0.261 61 M C 2.638 178.951 176.300 0.022 0.000 1.066 61 M CA 2.758 58.072 55.300 0.023 0.000 1.082 61 M CB -0.717 31.890 32.600 0.012 0.000 1.388 61 M HN 1.270 nan 8.290 nan 0.000 0.419 62 A N -0.385 122.446 122.820 0.019 0.000 2.168 62 A HA -0.013 4.307 4.320 -0.000 0.000 0.215 62 A C 1.144 178.739 177.584 0.018 0.000 1.152 62 A CA 0.521 52.567 52.037 0.015 0.000 0.716 62 A CB -0.836 18.170 19.000 0.010 0.000 0.794 62 A HN 0.572 nan 8.150 nan 0.000 0.465 63 N N 0.905 119.620 118.700 0.025 0.000 2.415 63 N HA 0.044 4.784 4.740 -0.000 0.000 0.246 63 N C -0.400 175.134 175.510 0.039 0.000 1.078 63 N CA -0.177 52.889 53.050 0.027 0.000 0.942 63 N CB 0.608 39.112 38.487 0.028 0.000 1.140 63 N HN 0.168 nan 8.380 nan 0.000 0.501 64 D N 3.395 123.815 120.400 0.034 0.000 2.123 64 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 64 D C 1.130 177.464 176.300 0.057 0.000 0.992 64 D CA 1.415 55.438 54.000 0.039 0.000 0.833 64 D CB 0.420 41.238 40.800 0.030 0.000 0.954 64 D HN 0.608 nan 8.370 nan 0.000 0.455 65 K N 0.055 120.490 120.400 0.059 0.000 2.148 65 K HA -0.094 4.225 4.320 -0.000 0.000 0.204 65 K C 2.083 178.758 176.600 0.126 0.000 1.050 65 K CA 0.265 56.601 56.287 0.082 0.000 0.942 65 K CB -0.087 32.452 32.500 0.064 0.000 0.724 65 K HN 0.040 nan 8.250 nan 0.000 0.446 66 L N 1.416 122.706 121.223 0.112 0.000 2.109 66 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 66 L C 2.322 179.293 176.870 0.169 0.000 1.086 66 L CA 1.524 56.461 54.840 0.161 0.000 0.760 66 L CB -0.345 41.790 42.059 0.125 0.000 0.910 66 L HN -0.007 nan 8.230 nan 0.000 0.437 67 R N -0.771 119.792 120.500 0.105 0.000 2.081 67 R HA -0.107 4.232 4.340 -0.000 0.000 0.235 67 R C 2.158 178.505 176.300 0.079 0.000 1.131 67 R CA 1.369 57.514 56.100 0.074 0.000 0.960 67 R CB -0.706 29.623 30.300 0.047 0.000 0.856 67 R HN 0.531 nan 8.270 nan 0.000 0.436 68 G N -0.730 108.127 108.800 0.095 0.000 2.402 68 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.216 68 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.216 68 G C 1.235 176.201 174.900 0.109 0.000 1.162 68 G CA 1.213 46.366 45.100 0.089 0.000 0.777 68 G HN 0.520 nan 8.290 nan 0.000 0.539 69 H N 0.964 120.081 119.070 0.077 0.000 2.321 69 H HA 0.000 4.556 4.556 -0.000 0.000 0.300 69 H C 2.680 178.054 175.328 0.075 0.000 1.087 69 H CA 2.049 58.157 56.048 0.099 0.000 1.319 69 H CB -0.126 29.724 29.762 0.148 0.000 1.379 69 H HN 0.266 nan 8.280 nan 0.000 0.501 70 S N -0.045 115.646 115.700 -0.014 0.000 2.368 70 S HA -0.102 4.368 4.470 -0.000 0.000 0.225 70 S C 2.287 176.808 174.600 -0.132 0.000 1.030 70 S CA 1.348 59.486 58.200 -0.102 0.000 0.999 70 S CB -0.224 62.978 63.200 0.003 0.000 0.844 70 S HN 0.405 nan 8.310 nan 0.000 0.459 71 I N 1.384 121.925 120.570 -0.048 0.000 2.179 71 I HA -0.178 3.992 4.170 -0.000 0.000 0.242 71 I C 2.460 178.620 176.117 0.071 0.000 1.088 71 I CA 1.160 62.459 61.300 -0.001 0.000 1.357 71 I CB -0.749 37.298 38.000 0.079 0.000 1.051 71 I HN 0.263 nan 8.210 nan 0.000 0.409 72 T N 1.337 115.921 114.554 0.050 0.000 2.788 72 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 72 T C 1.935 176.611 174.700 -0.041 0.000 1.044 72 T CA 1.204 63.349 62.100 0.076 0.000 1.139 72 T CB -0.336 68.545 68.868 0.021 0.000 0.867 72 T HN 0.331 nan 8.240 nan 0.000 0.454 73 L N 0.390 121.487 121.223 -0.209 0.000 2.046 73 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 73 L C 2.228 178.937 176.870 -0.268 0.000 1.077 73 L CA 1.338 56.007 54.840 -0.284 0.000 0.747 73 L CB -0.330 41.526 42.059 -0.339 0.000 0.896 73 L HN 0.175 nan 8.230 nan 0.000 0.432 74 M N -1.370 118.082 119.600 -0.247 0.000 2.374 74 M HA -0.183 4.297 4.480 -0.000 0.000 0.264 74 M C 2.011 178.164 176.300 -0.246 0.000 1.067 74 M CA 1.490 56.628 55.300 -0.271 0.000 1.103 74 M CB -1.053 31.325 32.600 -0.370 0.000 1.402 74 M HN 0.311 nan 8.290 nan 0.000 0.444 75 Y N 0.129 120.363 120.300 -0.110 0.000 2.457 75 Y HA 0.065 4.616 4.550 0.000 0.000 0.292 75 Y C 2.477 178.264 175.900 -0.188 0.000 1.125 75 Y CA 0.965 59.020 58.100 -0.074 0.000 1.254 75 Y CB -0.627 37.808 38.460 -0.041 0.000 1.012 75 Y HN 0.240 nan 8.280 nan 0.000 0.555 76 A N -0.148 122.512 122.820 -0.267 0.000 1.897 76 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 76 A C 2.138 179.162 177.584 -0.932 0.000 1.181 76 A CA 1.181 52.789 52.037 -0.716 0.000 0.620 76 A CB -0.863 17.388 19.000 -1.247 0.000 0.821 76 A HN 0.429 nan 8.150 nan 0.000 0.443 77 L N -0.944 119.901 121.223 -0.630 0.000 2.093 77 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 77 L C 2.829 179.334 176.870 -0.608 0.000 1.085 77 L CA 1.632 56.157 54.840 -0.524 0.000 0.755 77 L CB -0.496 41.311 42.059 -0.420 0.000 0.904 77 L HN 0.474 nan 8.230 nan 0.000 0.435 78 Q N 0.748 120.292 119.800 -0.427 0.000 2.096 78 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 78 Q C 1.998 177.920 176.000 -0.131 0.000 0.982 78 Q CA 1.838 57.522 55.803 -0.198 0.000 0.850 78 Q CB -0.297 28.523 28.738 0.135 0.000 0.901 78 Q HN 0.329 nan 8.270 nan 0.000 0.422 79 N N -0.586 118.046 118.700 -0.113 0.000 2.043 79 N HA -0.160 4.580 4.740 -0.000 0.000 0.193 79 N C 1.410 176.955 175.510 0.058 0.000 1.037 79 N CA 1.578 54.620 53.050 -0.013 0.000 0.851 79 N CB -0.364 38.126 38.487 0.005 0.000 1.027 79 N HN 0.246 nan 8.380 nan 0.000 0.422 80 F N 1.550 121.474 119.950 -0.044 0.000 2.065 80 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 80 F C 2.427 178.130 175.800 -0.161 0.000 1.112 80 F CA 0.428 58.377 58.000 -0.085 0.000 1.212 80 F CB -1.003 37.934 39.000 -0.106 0.000 0.975 80 F HN 0.044 nan 8.300 nan 0.000 0.476 81 I N 0.273 120.794 120.570 -0.081 0.000 2.208 81 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 81 I C 1.800 177.880 176.117 -0.062 0.000 1.097 81 I CA 1.590 62.778 61.300 -0.188 0.000 1.363 81 I CB -1.280 36.455 38.000 -0.441 0.000 1.051 81 I HN 0.122 nan 8.210 nan 0.000 0.413 82 D N 0.356 120.746 120.400 -0.016 0.000 2.371 82 D HA -0.109 4.531 4.640 -0.000 0.000 0.221 82 D C 1.789 178.110 176.300 0.035 0.000 0.986 82 D CA 0.608 54.625 54.000 0.028 0.000 0.899 82 D CB 0.028 40.859 40.800 0.052 0.000 0.902 82 D HN 0.392 nan 8.370 nan 0.000 0.530 83 Q N -0.263 119.564 119.800 0.044 0.000 2.282 83 Q HA 0.195 4.535 4.340 -0.000 0.000 0.206 83 Q C 2.164 178.170 176.000 0.009 0.000 0.878 83 Q CA -0.143 55.685 55.803 0.043 0.000 0.944 83 Q CB 0.407 29.193 28.738 0.081 0.000 1.100 83 Q HN 0.356 nan 8.270 nan 0.000 0.509 84 L N 0.580 121.796 121.223 -0.013 0.000 2.187 84 L HA -0.204 4.136 4.340 -0.000 0.000 0.213 84 L C 1.374 178.230 176.870 -0.022 0.000 1.100 84 L CA 1.051 55.868 54.840 -0.038 0.000 0.765 84 L CB -0.205 41.819 42.059 -0.059 0.000 0.904 84 L HN 0.103 nan 8.230 nan 0.000 0.437 85 D N -0.453 119.944 120.400 -0.005 0.000 2.183 85 D HA -0.089 4.551 4.640 -0.000 0.000 0.203 85 D C 0.979 177.282 176.300 0.004 0.000 0.969 85 D CA 0.931 54.931 54.000 0.002 0.000 0.842 85 D CB -0.037 40.769 40.800 0.010 0.000 0.957 85 D HN 0.167 nan 8.370 nan 0.000 0.484 86 N N 0.097 118.802 118.700 0.008 0.000 2.518 86 N HA 0.123 4.863 4.740 -0.000 0.000 0.254 86 N C -2.151 173.368 175.510 0.015 0.000 0.979 86 N CA -1.758 51.300 53.050 0.015 0.000 0.930 86 N CB 2.352 40.851 38.487 0.020 0.000 1.152 86 N HN -0.276 nan 8.380 nan 0.000 0.505 87 P HA -0.114 nan 4.420 nan 0.000 0.216 87 P C 0.624 177.951 177.300 0.045 0.000 1.153 87 P CA 1.142 64.256 63.100 0.024 0.000 0.858 87 P CB 0.462 32.195 31.700 0.054 0.000 0.789 88 D N -0.640 119.809 120.400 0.082 0.000 2.123 88 D HA -0.159 4.481 4.640 -0.000 0.000 0.196 88 D C 1.420 177.754 176.300 0.056 0.000 0.992 88 D CA 1.207 55.273 54.000 0.110 0.000 0.833 88 D CB -0.607 40.247 40.800 0.090 0.000 0.954 88 D HN 0.214 nan 8.370 nan 0.000 0.455 89 D N 0.399 120.821 120.400 0.037 0.000 2.149 89 D HA -0.090 4.550 4.640 -0.000 0.000 0.201 89 D C 2.235 178.552 176.300 0.028 0.000 0.972 89 D CA 0.149 54.168 54.000 0.031 0.000 0.835 89 D CB -0.307 40.512 40.800 0.033 0.000 0.966 89 D HN 0.133 nan 8.370 nan 0.000 0.476 90 L N 0.818 122.048 121.223 0.010 0.000 2.017 90 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 90 L C 2.183 179.019 176.870 -0.057 0.000 1.073 90 L CA 1.392 56.229 54.840 -0.006 0.000 0.745 90 L CB -0.507 41.514 42.059 -0.063 0.000 0.894 90 L HN -0.143 nan 8.230 nan 0.000 0.432 91 V N -0.120 119.725 119.914 -0.115 0.000 2.343 91 V HA -0.348 3.771 4.120 -0.000 0.000 0.247 91 V C 2.905 178.932 176.094 -0.112 0.000 1.051 91 V CA 1.709 63.881 62.300 -0.213 0.000 1.036 91 V CB -1.040 30.522 31.823 -0.434 0.000 0.654 91 V HN 0.881 nan 8.190 nan 0.000 0.451 92 C N 0.601 119.877 119.300 -0.039 0.000 2.435 92 C HA -0.039 4.420 4.460 -0.000 0.000 0.279 92 C C 2.615 177.591 174.990 -0.023 0.000 1.321 92 C CA 0.777 59.783 59.018 -0.020 0.000 1.752 92 C CB -1.495 26.245 27.740 0.001 0.000 1.959 92 C HN 0.499 nan 8.230 nan 0.000 0.500 93 V N -0.074 119.856 119.914 0.026 0.000 2.591 93 V HA 0.028 4.148 4.120 -0.000 0.000 0.249 93 V C 2.414 178.625 176.094 0.195 0.000 1.053 93 V CA 1.754 64.087 62.300 0.055 0.000 1.068 93 V CB -1.299 30.637 31.823 0.188 0.000 0.689 93 V HN 0.400 nan 8.190 nan 0.000 0.462 94 V N 0.518 120.546 119.914 0.190 0.000 2.343 94 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 94 V C 2.994 179.135 176.094 0.079 0.000 1.051 94 V CA 2.356 64.745 62.300 0.149 0.000 1.036 94 V CB -0.678 31.050 31.823 -0.158 0.000 0.654 94 V HN 0.547 nan 8.190 nan 0.000 0.451 95 E N -0.047 120.144 120.200 -0.016 0.000 2.110 95 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 95 E C 2.269 178.854 176.600 -0.024 0.000 0.988 95 E CA 0.960 57.340 56.400 -0.034 0.000 0.804 95 E CB -0.308 29.363 29.700 -0.049 0.000 0.745 95 E HN 0.418 nan 8.360 nan 0.000 0.458 96 K N 0.431 120.782 120.400 -0.081 0.000 2.032 96 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 96 K C 2.031 178.552 176.600 -0.132 0.000 1.048 96 K CA 1.068 57.246 56.287 -0.182 0.000 0.927 96 K CB -0.317 31.960 32.500 -0.371 0.000 0.712 96 K HN 0.053 nan 8.250 nan 0.000 0.441 97 F N 0.915 120.943 119.950 0.130 0.000 2.325 97 F HA 0.015 4.542 4.527 0.000 0.000 0.299 97 F C 2.452 178.393 175.800 0.236 0.000 1.090 97 F CA 0.803 58.929 58.000 0.210 0.000 1.392 97 F CB -0.835 38.344 39.000 0.299 0.000 1.053 97 F HN 0.099 nan 8.300 nan 0.000 0.521 98 A N -0.115 122.846 122.820 0.236 0.000 1.933 98 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 98 A C 2.409 180.055 177.584 0.104 0.000 1.175 98 A CA 1.812 53.899 52.037 0.083 0.000 0.628 98 A CB -1.183 17.796 19.000 -0.035 0.000 0.814 98 A HN 0.167 nan 8.150 nan 0.000 0.444 99 V N 0.738 120.696 119.914 0.074 0.000 2.343 99 V HA -0.319 3.800 4.120 -0.000 0.000 0.247 99 V C 2.165 178.288 176.094 0.048 0.000 1.051 99 V CA 2.329 64.652 62.300 0.039 0.000 1.036 99 V CB -1.175 30.652 31.823 0.006 0.000 0.654 99 V HN 0.670 nan 8.190 nan 0.000 0.451 100 N N -0.669 118.081 118.700 0.084 0.000 2.149 100 N HA -0.210 4.530 4.740 -0.000 0.000 0.188 100 N C 1.743 177.186 175.510 -0.112 0.000 1.019 100 N CA 1.593 54.649 53.050 0.010 0.000 0.857 100 N CB -0.204 38.327 38.487 0.074 0.000 0.997 100 N HN 0.617 nan 8.380 nan 0.000 0.426 101 H N -0.119 118.994 119.070 0.072 0.000 2.482 101 H HA 0.164 4.720 4.556 -0.000 0.000 0.286 101 H C 1.788 177.101 175.328 -0.024 0.000 1.017 101 H CA 0.532 56.602 56.048 0.036 0.000 1.322 101 H CB 0.161 29.974 29.762 0.085 0.000 1.426 101 H HN 0.186 nan 8.280 nan 0.000 0.546 102 I N 0.427 121.037 120.570 0.066 0.000 2.315 102 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 102 I C 2.343 178.455 176.117 -0.009 0.000 1.117 102 I CA 1.607 62.918 61.300 0.018 0.000 1.404 102 I CB -0.305 37.702 38.000 0.012 0.000 1.071 102 I HN 0.419 nan 8.210 nan 0.000 0.419 103 T N -1.383 113.160 114.554 -0.017 0.000 2.881 103 T HA -0.149 4.200 4.350 -0.000 0.000 0.270 103 T C 1.816 176.488 174.700 -0.046 0.000 1.068 103 T CA 0.912 62.996 62.100 -0.027 0.000 1.131 103 T CB -0.218 68.633 68.868 -0.028 0.000 0.871 103 T HN 0.085 nan 8.240 nan 0.000 0.479 104 R N 0.874 121.325 120.500 -0.083 0.000 2.334 104 R HA 0.310 4.650 4.340 -0.000 0.000 0.220 104 R C 0.470 176.668 176.300 -0.171 0.000 0.917 104 R CA -0.216 55.804 56.100 -0.134 0.000 1.073 104 R CB -0.286 29.882 30.300 -0.221 0.000 1.056 104 R HN 0.273 nan 8.270 nan 0.000 0.506 105 K N 0.237 120.577 120.400 -0.099 0.000 3.129 105 K HA -0.159 4.161 4.320 -0.000 0.000 0.273 105 K C -0.625 175.876 176.600 -0.166 0.000 1.123 105 K CA 0.583 56.822 56.287 -0.079 0.000 0.800 105 K CB -1.478 31.021 32.500 -0.003 0.000 1.238 105 K HN 0.125 nan 8.250 nan 0.000 0.492 106 I N 1.585 122.064 120.570 -0.152 0.000 2.304 106 I HA 0.084 4.254 4.170 -0.000 0.000 0.291 106 I C 1.492 177.620 176.117 0.019 0.000 1.018 106 I CA -0.328 60.904 61.300 -0.113 0.000 1.260 106 I CB 1.057 39.072 38.000 0.024 0.000 1.390 106 I HN 0.168 nan 8.210 nan 0.000 0.475 107 S N 5.037 120.760 115.700 0.039 0.000 2.655 107 S HA 0.515 4.984 4.470 -0.000 0.000 0.265 107 S C 1.315 175.966 174.600 0.084 0.000 1.240 107 S CA -0.037 58.195 58.200 0.054 0.000 0.986 107 S CB 1.459 64.696 63.200 0.062 0.000 0.985 107 S HN 0.671 nan 8.310 nan 0.000 0.562 108 A N 1.064 123.915 122.820 0.052 0.000 1.902 108 A HA 0.143 4.463 4.320 -0.000 0.000 0.217 108 A C 2.390 180.046 177.584 0.121 0.000 1.181 108 A CA 1.863 53.937 52.037 0.061 0.000 0.623 108 A CB -1.734 17.278 19.000 0.020 0.000 0.818 108 A HN 1.323 nan 8.150 nan 0.000 0.443 109 A N -0.391 122.487 122.820 0.098 0.000 1.902 109 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 109 A C 1.972 179.632 177.584 0.125 0.000 1.181 109 A CA 1.591 53.688 52.037 0.100 0.000 0.623 109 A CB -0.473 18.575 19.000 0.080 0.000 0.818 109 A HN 0.607 nan 8.150 nan 0.000 0.443 110 E N -1.632 118.654 120.200 0.143 0.000 2.152 110 E HA -0.109 4.240 4.350 -0.000 0.000 0.192 110 E C 1.715 178.418 176.600 0.173 0.000 0.983 110 E CA 0.780 57.276 56.400 0.161 0.000 0.818 110 E CB -0.202 29.606 29.700 0.180 0.000 0.758 110 E HN 0.685 nan 8.360 nan 0.000 0.467 111 F N 1.295 121.268 119.950 0.038 0.000 2.171 111 F HA -0.070 4.457 4.527 -0.000 0.000 0.300 111 F C 2.161 177.981 175.800 0.032 0.000 1.090 111 F CA 1.588 59.598 58.000 0.016 0.000 1.293 111 F CB -0.273 38.701 39.000 -0.043 0.000 1.013 111 F HN -0.052 nan 8.300 nan 0.000 0.486 112 G N -0.112 108.805 108.800 0.196 0.000 2.535 112 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 112 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 112 G C 1.574 176.495 174.900 0.036 0.000 1.122 112 G CA 0.354 45.522 45.100 0.113 0.000 0.769 112 G HN 0.337 nan 8.290 nan 0.000 0.549 113 K N -0.461 119.955 120.400 0.027 0.000 2.515 113 K HA 0.052 4.372 4.320 -0.000 0.000 0.196 113 K C 1.865 178.447 176.600 -0.030 0.000 1.038 113 K CA 0.089 56.388 56.287 0.020 0.000 0.967 113 K CB 0.011 32.546 32.500 0.059 0.000 0.780 113 K HN 0.325 nan 8.250 nan 0.000 0.483 114 I N 1.632 122.144 120.570 -0.096 0.000 2.761 114 I HA -0.158 4.012 4.170 -0.000 0.000 0.261 114 I C 1.082 177.161 176.117 -0.063 0.000 1.198 114 I CA 1.119 62.343 61.300 -0.126 0.000 1.482 114 I CB -0.181 37.662 38.000 -0.262 0.000 1.100 114 I HN 0.132 nan 8.210 nan 0.000 0.445 115 N N 0.151 118.836 118.700 -0.025 0.000 2.104 115 N HA -0.163 4.577 4.740 -0.000 0.000 0.190 115 N C 1.956 177.457 175.510 -0.016 0.000 1.024 115 N CA 1.257 54.311 53.050 0.006 0.000 0.853 115 N CB -0.488 38.019 38.487 0.034 0.000 1.008 115 N HN 0.493 nan 8.380 nan 0.000 0.424 116 G N 1.555 110.344 108.800 -0.018 0.000 2.459 116 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.217 116 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.217 116 G C -0.790 174.081 174.900 -0.049 0.000 1.183 116 G CA 0.664 45.750 45.100 -0.024 0.000 0.776 116 G HN 0.290 nan 8.290 nan 0.000 0.552 117 P HA -0.018 nan 4.420 nan 0.000 0.216 117 P C 1.923 179.156 177.300 -0.111 0.000 1.150 117 P CA 0.686 63.738 63.100 -0.079 0.000 0.837 117 P CB -0.025 31.622 31.700 -0.089 0.000 0.786 118 I N -0.491 120.005 120.570 -0.125 0.000 2.202 118 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 118 I C 2.462 178.394 176.117 -0.307 0.000 1.091 118 I CA 1.458 62.598 61.300 -0.268 0.000 1.368 118 I CB -0.433 37.446 38.000 -0.203 0.000 1.058 118 I HN -0.057 nan 8.210 nan 0.000 0.410 119 K N 1.447 121.754 120.400 -0.155 0.000 2.057 119 K HA -0.263 4.056 4.320 -0.000 0.000 0.207 119 K C 2.218 178.748 176.600 -0.117 0.000 1.049 119 K CA 1.655 57.878 56.287 -0.106 0.000 0.931 119 K CB -0.021 32.456 32.500 -0.040 0.000 0.714 119 K HN 0.132 nan 8.250 nan 0.000 0.440 120 K N 0.598 120.932 120.400 -0.110 0.000 2.001 120 K HA -0.125 4.194 4.320 -0.000 0.000 0.208 120 K C 2.039 178.567 176.600 -0.121 0.000 1.048 120 K CA 1.675 57.907 56.287 -0.091 0.000 0.932 120 K CB -0.099 32.360 32.500 -0.069 0.000 0.715 120 K HN 0.165 nan 8.250 nan 0.000 0.437 121 V N -0.367 119.445 119.914 -0.170 0.000 2.407 121 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 121 V C 2.179 178.102 176.094 -0.284 0.000 1.055 121 V CA 1.446 63.633 62.300 -0.188 0.000 1.049 121 V CB -0.719 31.012 31.823 -0.153 0.000 0.662 121 V HN 0.241 nan 8.190 nan 0.000 0.455 122 L N 0.604 121.572 121.223 -0.425 0.000 2.056 122 L HA -0.010 4.330 4.340 -0.000 0.000 0.207 122 L C 3.048 179.864 176.870 -0.089 0.000 1.078 122 L CA 1.521 56.136 54.840 -0.375 0.000 0.749 122 L CB -0.859 40.948 42.059 -0.421 0.000 0.901 122 L HN 0.425 nan 8.230 nan 0.000 0.433 123 A N 0.163 122.936 122.820 -0.078 0.000 1.978 123 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 123 A C 2.466 180.030 177.584 -0.033 0.000 1.170 123 A CA 1.941 53.961 52.037 -0.028 0.000 0.636 123 A CB -0.648 18.334 19.000 -0.031 0.000 0.810 123 A HN 0.532 nan 8.150 nan 0.000 0.448 124 S N -0.566 115.105 115.700 -0.048 0.000 2.515 124 S HA -0.035 4.435 4.470 -0.000 0.000 0.231 124 S C 1.264 175.854 174.600 -0.017 0.000 0.987 124 S CA 1.188 59.367 58.200 -0.035 0.000 0.936 124 S CB -0.226 62.951 63.200 -0.038 0.000 0.766 124 S HN 0.623 nan 8.310 nan 0.000 0.528 125 K N 0.889 121.295 120.400 0.010 0.000 2.399 125 K HA 0.269 4.589 4.320 -0.000 0.000 0.204 125 K C 0.015 176.642 176.600 0.046 0.000 1.023 125 K CA -0.129 56.206 56.287 0.080 0.000 1.127 125 K CB 0.118 32.707 32.500 0.149 0.000 0.856 125 K HN 0.193 nan 8.250 nan 0.000 0.514 126 N N 0.569 119.229 118.700 -0.066 0.000 2.862 126 N HA -0.156 4.584 4.740 -0.000 0.000 0.248 126 N C -1.575 173.636 175.510 -0.499 0.000 1.116 126 N CA 0.603 53.506 53.050 -0.244 0.000 0.727 126 N CB -1.350 36.954 38.487 -0.306 0.000 1.083 126 N HN 0.124 nan 8.380 nan 0.000 0.555 127 F N 0.452 120.341 119.950 -0.103 0.000 2.434 127 F HA 0.534 5.061 4.527 -0.000 0.000 0.367 127 F C 1.488 177.349 175.800 0.100 0.000 1.093 127 F CA -0.103 57.842 58.000 -0.091 0.000 1.085 127 F CB 1.160 39.954 39.000 -0.342 0.000 1.322 127 F HN 0.014 nan 8.300 nan 0.000 0.452 128 G N 1.494 110.469 108.800 0.291 0.000 2.525 128 G HA2 0.007 3.966 3.960 -0.000 0.000 0.276 128 G HA3 0.007 3.966 3.960 -0.000 0.000 0.276 128 G C 0.558 175.571 174.900 0.188 0.000 1.388 128 G CA -0.301 44.911 45.100 0.186 0.000 1.050 128 G HN 0.526 nan 8.290 nan 0.000 0.520 129 D N -0.781 119.673 120.400 0.090 0.000 2.191 129 D HA -0.170 4.470 4.640 -0.000 0.000 0.195 129 D C 2.156 178.480 176.300 0.040 0.000 1.003 129 D CA 1.446 55.480 54.000 0.057 0.000 0.867 129 D CB 0.026 40.841 40.800 0.025 0.000 0.926 129 D HN 0.539 nan 8.370 nan 0.000 0.450 130 K N -0.417 119.977 120.400 -0.009 0.000 2.032 130 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 130 K C 1.809 178.295 176.600 -0.191 0.000 1.048 130 K CA 1.260 57.453 56.287 -0.158 0.000 0.927 130 K CB -0.242 32.067 32.500 -0.318 0.000 0.712 130 K HN 0.219 nan 8.250 nan 0.000 0.441 131 Y N 0.222 120.611 120.300 0.149 0.000 2.286 131 Y HA 0.021 4.571 4.550 -0.000 0.000 0.293 131 Y C 2.429 178.488 175.900 0.264 0.000 1.124 131 Y CA 0.924 59.163 58.100 0.232 0.000 1.178 131 Y CB -0.436 38.214 38.460 0.316 0.000 1.010 131 Y HN 0.208 nan 8.280 nan 0.000 0.536 132 A N 0.255 123.242 122.820 0.277 0.000 1.902 132 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 132 A C 2.101 179.787 177.584 0.170 0.000 1.181 132 A CA 1.988 54.136 52.037 0.185 0.000 0.623 132 A CB -1.060 17.990 19.000 0.084 0.000 0.818 132 A HN 0.622 nan 8.150 nan 0.000 0.443 133 N N -0.307 118.453 118.700 0.101 0.000 2.166 133 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 133 N C 1.916 177.452 175.510 0.043 0.000 1.019 133 N CA 0.998 54.079 53.050 0.053 0.000 0.856 133 N CB -0.194 38.297 38.487 0.007 0.000 0.993 133 N HN 0.425 nan 8.380 nan 0.000 0.426 134 A N 0.304 123.145 122.820 0.036 0.000 1.877 134 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 134 A C 1.701 179.235 177.584 -0.085 0.000 1.186 134 A CA 1.051 53.054 52.037 -0.057 0.000 0.620 134 A CB -1.192 17.749 19.000 -0.098 0.000 0.822 134 A HN 0.539 nan 8.150 nan 0.000 0.443 135 W N -0.236 121.094 121.300 0.050 0.000 2.392 135 W HA 0.015 4.674 4.660 -0.001 0.000 0.279 135 W C 2.666 179.211 176.519 0.044 0.000 1.225 135 W CA 1.257 58.641 57.345 0.065 0.000 1.233 135 W CB -0.084 29.420 29.460 0.074 0.000 1.122 135 W HN 0.408 nan 8.180 nan 0.000 0.561 136 A N 0.285 123.227 122.820 0.204 0.000 1.930 136 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 136 A C 1.903 179.527 177.584 0.067 0.000 1.175 136 A CA 1.553 53.667 52.037 0.129 0.000 0.627 136 A CB -0.535 18.518 19.000 0.088 0.000 0.815 136 A HN 0.276 nan 8.150 nan 0.000 0.443 137 K N -0.952 119.458 120.400 0.016 0.000 2.097 137 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 137 K C 1.866 178.427 176.600 -0.065 0.000 1.049 137 K CA 1.259 57.526 56.287 -0.033 0.000 0.933 137 K CB -0.274 32.187 32.500 -0.064 0.000 0.717 137 K HN 0.400 nan 8.250 nan 0.000 0.442 138 L N 0.767 121.942 121.223 -0.080 0.000 2.044 138 L HA -0.107 4.233 4.340 -0.000 0.000 0.205 138 L C 1.946 178.775 176.870 -0.069 0.000 1.075 138 L CA 1.425 56.182 54.840 -0.138 0.000 0.747 138 L CB -0.352 41.593 42.059 -0.190 0.000 0.903 138 L HN -0.131 nan 8.230 nan 0.000 0.435 139 V N 0.374 120.343 119.914 0.092 0.000 2.469 139 V HA -0.297 3.823 4.120 -0.000 0.000 0.251 139 V C 2.786 178.944 176.094 0.107 0.000 1.064 139 V CA 1.524 63.945 62.300 0.201 0.000 1.066 139 V CB -1.355 30.621 31.823 0.254 0.000 0.667 139 V HN 0.608 nan 8.190 nan 0.000 0.461 140 A N -0.335 122.505 122.820 0.034 0.000 2.070 140 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 140 A C 2.318 179.856 177.584 -0.078 0.000 1.159 140 A CA 1.761 53.794 52.037 -0.007 0.000 0.656 140 A CB -0.448 18.545 19.000 -0.012 0.000 0.800 140 A HN 0.391 nan 8.150 nan 0.000 0.453 141 V N -0.575 119.258 119.914 -0.135 0.000 2.379 141 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 141 V C 2.505 178.459 176.094 -0.233 0.000 1.044 141 V CA 1.832 64.011 62.300 -0.202 0.000 1.036 141 V CB -0.782 30.875 31.823 -0.277 0.000 0.664 141 V HN 0.365 nan 8.190 nan 0.000 0.453 142 V N -0.283 119.474 119.914 -0.262 0.000 2.358 142 V HA -0.297 3.822 4.120 -0.000 0.000 0.246 142 V C 2.479 178.344 176.094 -0.381 0.000 1.047 142 V CA 1.905 63.989 62.300 -0.361 0.000 1.035 142 V CB -0.790 30.720 31.823 -0.522 0.000 0.658 142 V HN 0.554 nan 8.190 nan 0.000 0.452 143 Q N 0.042 119.687 119.800 -0.258 0.000 2.135 143 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 143 Q C 2.357 178.282 176.000 -0.126 0.000 0.981 143 Q CA 1.787 57.493 55.803 -0.161 0.000 0.856 143 Q CB -0.431 28.297 28.738 -0.016 0.000 0.902 143 Q HN 0.679 nan 8.270 nan 0.000 0.425 144 A N 0.511 123.259 122.820 -0.119 0.000 2.067 144 A HA -0.008 4.312 4.320 -0.000 0.000 0.219 144 A C 2.020 179.543 177.584 -0.101 0.000 1.158 144 A CA 1.397 53.379 52.037 -0.093 0.000 0.661 144 A CB -0.301 18.642 19.000 -0.095 0.000 0.801 144 A HN 0.369 nan 8.150 nan 0.000 0.452 145 A N -1.123 121.614 122.820 -0.138 0.000 2.267 145 A HA 0.526 4.846 4.320 -0.000 0.000 0.213 145 A C 0.945 178.469 177.584 -0.101 0.000 1.192 145 A CA -0.219 51.746 52.037 -0.119 0.000 0.851 145 A CB -0.123 18.794 19.000 -0.138 0.000 0.881 145 A HN 0.405 nan 8.150 nan 0.000 0.494 146 L N 0.000 121.150 121.223 -0.121 0.000 2.949 146 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 146 L CA 0.000 54.785 54.840 -0.092 0.000 0.813 146 L CB 0.000 41.982 42.059 -0.129 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502