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 3ixf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GFKQDIATLR GDLRTYAQDI FLAFLNKYPD EKRNFKNYVG KSDQELKSMA DATA SEQUENCE KFGDHTEKVF NLMMEVADRA TDCVPLASDA STLVQMKQHS GLTTGNFEKL DATA SEQUENCE FVALVEYMRA SGQSFDSQSW DRFGKNLVSA LSSAGMK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.944 3.960 -0.026 0.000 0.244 1 G C 0.000 175.032 174.900 0.221 0.000 0.946 1 G CA 0.000 45.191 45.100 0.152 0.000 0.502 2 F N 1.193 121.140 119.950 -0.005 0.000 2.095 2 F HA -0.004 4.505 4.527 -0.029 0.000 0.298 2 F C 2.733 178.526 175.800 -0.011 0.000 1.104 2 F CA 2.332 60.275 58.000 -0.096 0.000 1.232 2 F CB 0.194 39.001 39.000 -0.321 0.000 0.987 2 F HN 0.228 nan 8.300 nan 0.000 0.475 3 K N -0.081 120.364 120.400 0.076 0.000 2.057 3 K HA -0.236 4.069 4.320 -0.026 0.000 0.207 3 K C 2.045 178.643 176.600 -0.004 0.000 1.049 3 K CA 1.589 57.866 56.287 -0.017 0.000 0.931 3 K CB -0.773 31.745 32.500 0.030 0.000 0.714 3 K HN 0.335 nan 8.250 nan 0.000 0.440 4 Q N 1.700 121.527 119.800 0.045 0.000 2.119 4 Q HA -0.137 4.187 4.340 -0.026 0.000 0.201 4 Q C 1.253 177.290 176.000 0.061 0.000 0.972 4 Q CA 1.724 57.551 55.803 0.040 0.000 0.847 4 Q CB -0.139 28.621 28.738 0.036 0.000 0.903 4 Q HN 0.180 nan 8.270 nan 0.000 0.433 5 D N -0.220 120.272 120.400 0.153 0.000 2.178 5 D HA -0.099 4.525 4.640 -0.026 0.000 0.202 5 D C 1.798 178.203 176.300 0.175 0.000 0.974 5 D CA 1.011 55.173 54.000 0.269 0.000 0.841 5 D CB -0.116 41.096 40.800 0.687 0.000 0.953 5 D HN 0.390 nan 8.370 nan 0.000 0.478 6 I N 1.153 121.778 120.570 0.092 0.000 2.208 6 I HA -0.273 3.881 4.170 -0.026 0.000 0.245 6 I C 2.448 178.573 176.117 0.014 0.000 1.097 6 I CA 1.118 62.429 61.300 0.019 0.000 1.363 6 I CB -0.211 37.730 38.000 -0.099 0.000 1.051 6 I HN -0.066 nan 8.210 nan 0.000 0.413 7 A N 0.178 123.005 122.820 0.012 0.000 1.930 7 A HA -0.173 4.132 4.320 -0.026 0.000 0.217 7 A C 2.381 179.979 177.584 0.023 0.000 1.175 7 A CA 2.232 54.279 52.037 0.016 0.000 0.627 7 A CB -0.991 18.016 19.000 0.012 0.000 0.815 7 A HN 0.367 nan 8.150 nan 0.000 0.443 8 T N 0.644 115.203 114.554 0.008 0.000 2.652 8 T HA -0.125 4.209 4.350 -0.026 0.000 0.267 8 T C 1.831 176.531 174.700 -0.001 0.000 1.039 8 T CA 1.616 63.711 62.100 -0.008 0.000 1.153 8 T CB -0.426 68.379 68.868 -0.104 0.000 0.863 8 T HN 0.379 nan 8.240 nan 0.000 0.428 9 L N 0.327 121.495 121.223 -0.092 0.000 2.017 9 L HA -0.091 4.233 4.340 -0.026 0.000 0.208 9 L C 2.972 179.886 176.870 0.073 0.000 1.073 9 L CA 1.408 56.153 54.840 -0.159 0.000 0.745 9 L CB -0.516 41.429 42.059 -0.190 0.000 0.894 9 L HN 0.140 nan 8.230 nan 0.000 0.432 10 R N -0.007 120.526 120.500 0.055 0.000 2.096 10 R HA -0.124 4.200 4.340 -0.026 0.000 0.235 10 R C 2.317 178.669 176.300 0.086 0.000 1.127 10 R CA 1.300 57.442 56.100 0.070 0.000 0.968 10 R CB -0.741 29.587 30.300 0.047 0.000 0.861 10 R HN 0.471 nan 8.270 nan 0.000 0.440 11 G N 0.417 109.276 108.800 0.098 0.000 2.432 11 G HA2 -0.228 3.716 3.960 -0.026 0.000 0.219 11 G HA3 -0.228 3.716 3.960 -0.026 0.000 0.219 11 G C 0.682 175.645 174.900 0.105 0.000 1.135 11 G CA 0.730 45.885 45.100 0.091 0.000 0.767 11 G HN 0.209 nan 8.290 nan 0.000 0.550 12 D N -0.787 119.721 120.400 0.179 0.000 2.957 12 D HA 0.189 4.813 4.640 -0.026 0.000 0.352 12 D C 1.525 177.908 176.300 0.138 0.000 1.352 12 D CA -0.574 53.496 54.000 0.116 0.000 0.831 12 D CB 0.246 41.069 40.800 0.039 0.000 1.147 12 D HN 0.018 nan 8.370 nan 0.000 0.467 13 L N 0.788 122.078 121.223 0.112 0.000 2.083 13 L HA 0.050 4.374 4.340 -0.026 0.000 0.209 13 L C 2.245 179.113 176.870 -0.003 0.000 1.083 13 L CA 1.514 56.410 54.840 0.092 0.000 0.752 13 L CB -0.185 41.918 42.059 0.073 0.000 0.899 13 L HN 0.102 nan 8.230 nan 0.000 0.433 14 R N -1.603 118.880 120.500 -0.028 0.000 2.092 14 R HA -0.162 4.162 4.340 -0.026 0.000 0.231 14 R C 2.228 178.455 176.300 -0.121 0.000 1.119 14 R CA 1.810 57.865 56.100 -0.075 0.000 0.970 14 R CB -0.396 29.874 30.300 -0.050 0.000 0.864 14 R HN 0.366 nan 8.270 nan 0.000 0.440 15 T N -0.244 114.231 114.554 -0.131 0.000 2.674 15 T HA -0.148 4.186 4.350 -0.026 0.000 0.265 15 T C 1.376 175.926 174.700 -0.250 0.000 1.039 15 T CA 1.519 63.498 62.100 -0.203 0.000 1.150 15 T CB -0.279 68.420 68.868 -0.283 0.000 0.864 15 T HN 0.289 nan 8.240 nan 0.000 0.427 16 Y N 1.322 121.514 120.300 -0.180 0.000 2.181 16 Y HA 0.070 4.604 4.550 -0.026 0.000 0.288 16 Y C 2.642 178.163 175.900 -0.632 0.000 1.146 16 Y CA 0.749 58.662 58.100 -0.312 0.000 1.164 16 Y CB -0.921 37.408 38.460 -0.218 0.000 0.982 16 Y HN 0.247 nan 8.280 nan 0.000 0.515 17 A N -0.030 122.459 122.820 -0.552 0.000 1.877 17 A HA -0.270 4.034 4.320 -0.026 0.000 0.216 17 A C 2.120 179.248 177.584 -0.759 0.000 1.186 17 A CA 1.961 53.280 52.037 -1.196 0.000 0.620 17 A CB -0.726 17.879 19.000 -0.659 0.000 0.822 17 A HN 0.544 nan 8.150 nan 0.000 0.443 18 Q N -0.664 118.907 119.800 -0.381 0.000 2.079 18 Q HA -0.167 4.157 4.340 -0.026 0.000 0.200 18 Q C 1.486 177.441 176.000 -0.076 0.000 0.974 18 Q CA 1.443 57.163 55.803 -0.138 0.000 0.840 18 Q CB -0.201 28.550 28.738 0.023 0.000 0.898 18 Q HN 0.593 nan 8.270 nan 0.000 0.430 19 D N 0.505 120.797 120.400 -0.180 0.000 2.149 19 D HA -0.079 4.545 4.640 -0.026 0.000 0.201 19 D C 1.837 177.963 176.300 -0.290 0.000 0.972 19 D CA 0.875 54.790 54.000 -0.142 0.000 0.835 19 D CB -0.049 40.713 40.800 -0.063 0.000 0.966 19 D HN 0.227 nan 8.370 nan 0.000 0.476 20 I N 0.089 120.320 120.570 -0.565 0.000 2.202 20 I HA -0.223 3.931 4.170 -0.026 0.000 0.242 20 I C 2.187 178.264 176.117 -0.068 0.000 1.091 20 I CA 0.578 61.562 61.300 -0.527 0.000 1.368 20 I CB -0.188 37.448 38.000 -0.607 0.000 1.058 20 I HN -0.113 nan 8.210 nan 0.000 0.410 21 F N 1.693 121.542 119.950 -0.169 0.000 2.126 21 F HA -0.209 4.300 4.527 -0.029 0.000 0.299 21 F C 2.188 178.074 175.800 0.143 0.000 1.096 21 F CA 1.622 59.671 58.000 0.081 0.000 1.255 21 F CB -0.352 38.644 39.000 -0.006 0.000 0.997 21 F HN -0.105 nan 8.300 nan 0.000 0.479 22 L N -0.274 120.982 121.223 0.055 0.000 2.046 22 L HA -0.221 4.103 4.340 -0.026 0.000 0.208 22 L C 2.789 179.619 176.870 -0.066 0.000 1.077 22 L CA 1.222 56.031 54.840 -0.052 0.000 0.747 22 L CB -1.210 40.854 42.059 0.009 0.000 0.896 22 L HN 0.223 nan 8.230 nan 0.000 0.432 23 A N -0.162 122.662 122.820 0.006 0.000 1.940 23 A HA -0.282 4.022 4.320 -0.026 0.000 0.219 23 A C 2.166 179.797 177.584 0.078 0.000 1.176 23 A CA 1.704 53.771 52.037 0.050 0.000 0.631 23 A CB -0.823 18.252 19.000 0.125 0.000 0.814 23 A HN 0.429 nan 8.150 nan 0.000 0.446 24 F N 0.653 120.567 119.950 -0.059 0.000 2.102 24 F HA -0.117 4.394 4.527 -0.026 0.000 0.298 24 F C 1.847 177.619 175.800 -0.047 0.000 1.105 24 F CA 1.668 59.669 58.000 0.002 0.000 1.239 24 F CB -0.463 38.517 39.000 -0.033 0.000 0.991 24 F HN 0.136 nan 8.300 nan 0.000 0.474 25 L N 0.096 121.021 121.223 -0.495 0.000 2.156 25 L HA -0.190 4.134 4.340 -0.026 0.000 0.208 25 L C 2.124 178.788 176.870 -0.343 0.000 1.095 25 L CA 0.957 55.426 54.840 -0.619 0.000 0.770 25 L CB -0.786 40.934 42.059 -0.566 0.000 0.914 25 L HN 0.177 nan 8.230 nan 0.000 0.439 26 N N 0.291 118.849 118.700 -0.237 0.000 2.270 26 N HA -0.163 4.561 4.740 -0.026 0.000 0.181 26 N C 1.761 177.155 175.510 -0.194 0.000 1.016 26 N CA 0.971 53.918 53.050 -0.172 0.000 0.870 26 N CB -0.010 38.404 38.487 -0.120 0.000 0.979 26 N HN 0.316 nan 8.380 nan 0.000 0.431 27 K N -0.256 120.001 120.400 -0.237 0.000 2.155 27 K HA -0.066 4.239 4.320 -0.026 0.000 0.203 27 K C -0.276 175.949 176.600 -0.624 0.000 1.052 27 K CA 0.972 57.008 56.287 -0.419 0.000 0.948 27 K CB 0.146 32.365 32.500 -0.469 0.000 0.728 27 K HN 0.092 nan 8.250 nan 0.000 0.448 28 Y N 0.211 120.391 120.300 -0.199 0.000 2.658 28 Y HA 0.275 4.814 4.550 -0.020 0.000 0.362 28 Y C -2.102 173.642 175.900 -0.260 0.000 1.017 28 Y CA -2.562 55.413 58.100 -0.208 0.000 1.134 28 Y CB 1.459 39.771 38.460 -0.247 0.000 1.144 28 Y HN 0.099 nan 8.280 nan 0.000 0.655 29 P HA -0.147 nan 4.420 nan 0.000 0.219 29 P C 0.710 177.985 177.300 -0.042 0.000 1.146 29 P CA 1.491 64.541 63.100 -0.083 0.000 0.808 29 P CB 0.544 32.206 31.700 -0.063 0.000 0.779 30 D N -0.161 120.237 120.400 -0.003 0.000 2.263 30 D HA -0.132 4.492 4.640 -0.026 0.000 0.208 30 D C 1.778 178.086 176.300 0.014 0.000 0.971 30 D CA 0.811 54.819 54.000 0.014 0.000 0.867 30 D CB -0.396 40.422 40.800 0.031 0.000 0.929 30 D HN 0.222 nan 8.370 nan 0.000 0.492 31 E N 0.703 120.885 120.200 -0.030 0.000 2.265 31 E HA -0.119 4.216 4.350 -0.026 0.000 0.196 31 E C 1.758 178.442 176.600 0.141 0.000 0.996 31 E CA 0.364 56.761 56.400 -0.005 0.000 0.832 31 E CB -0.068 29.470 29.700 -0.270 0.000 0.756 31 E HN 0.366 nan 8.360 nan 0.000 0.491 32 K N 0.843 121.293 120.400 0.083 0.000 2.280 32 K HA -0.143 4.162 4.320 -0.026 0.000 0.202 32 K C 2.079 178.824 176.600 0.242 0.000 1.047 32 K CA 0.879 57.298 56.287 0.221 0.000 0.942 32 K CB -0.071 32.490 32.500 0.102 0.000 0.739 32 K HN 0.104 nan 8.250 nan 0.000 0.457 33 R N 0.244 120.818 120.500 0.122 0.000 2.293 33 R HA -0.046 4.278 4.340 -0.026 0.000 0.219 33 R C 1.013 177.317 176.300 0.007 0.000 1.091 33 R CA 1.177 57.315 56.100 0.063 0.000 1.004 33 R CB -0.269 30.049 30.300 0.031 0.000 0.865 33 R HN 0.130 nan 8.270 nan 0.000 0.469 34 N N 0.202 118.885 118.700 -0.028 0.000 2.515 34 N HA -0.022 4.703 4.740 -0.026 0.000 0.185 34 N C -0.684 174.483 175.510 -0.572 0.000 1.109 34 N CA 0.720 53.576 53.050 -0.325 0.000 0.903 34 N CB 0.252 38.449 38.487 -0.484 0.000 0.969 34 N HN 0.214 nan 8.380 nan 0.000 0.450 35 F N 0.368 120.345 119.950 0.046 0.000 2.710 35 F HA 0.366 4.879 4.527 -0.023 0.000 0.345 35 F C 1.059 176.799 175.800 -0.099 0.000 1.362 35 F CA -0.787 57.185 58.000 -0.047 0.000 1.175 35 F CB 1.045 40.094 39.000 0.083 0.000 1.561 35 F HN -0.370 nan 8.300 nan 0.000 0.593 36 K N 0.716 121.129 120.400 0.022 0.000 2.209 36 K HA -0.138 4.167 4.320 -0.026 0.000 0.204 36 K C 1.451 178.069 176.600 0.030 0.000 1.048 36 K CA 1.053 57.358 56.287 0.029 0.000 0.940 36 K CB -0.114 32.389 32.500 0.005 0.000 0.729 36 K HN 0.524 nan 8.250 nan 0.000 0.451 37 N N -0.190 118.482 118.700 -0.047 0.000 2.550 37 N HA -0.148 4.576 4.740 -0.026 0.000 0.186 37 N C 0.812 176.451 175.510 0.214 0.000 1.110 37 N CA 0.879 53.941 53.050 0.019 0.000 0.912 37 N CB -0.305 38.174 38.487 -0.014 0.000 0.968 37 N HN 0.205 nan 8.380 nan 0.000 0.448 38 Y N 0.244 120.652 120.300 0.180 0.000 2.467 38 Y HA 0.375 4.910 4.550 -0.026 0.000 0.250 38 Y C 0.784 176.721 175.900 0.061 0.000 1.155 38 Y CA -1.463 56.712 58.100 0.126 0.000 1.249 38 Y CB -0.288 38.291 38.460 0.199 0.000 1.146 38 Y HN -0.182 nan 8.280 nan 0.000 0.524 39 V N 0.620 120.649 119.914 0.193 0.000 2.740 39 V HA 0.335 4.439 4.120 -0.026 0.000 0.303 39 V C 1.344 177.477 176.094 0.066 0.000 1.054 39 V CA 0.799 63.163 62.300 0.106 0.000 1.106 39 V CB 0.439 32.311 31.823 0.081 0.000 0.957 39 V HN 0.652 nan 8.190 nan 0.000 0.486 40 G N 3.552 112.372 108.800 0.033 0.000 2.153 40 G HA2 -0.241 3.704 3.960 -0.026 0.000 0.252 40 G HA3 -0.241 3.704 3.960 -0.026 0.000 0.252 40 G C 0.022 174.920 174.900 -0.004 0.000 0.994 40 G CA 0.376 45.483 45.100 0.012 0.000 0.698 40 G HN 0.646 nan 8.290 nan 0.000 0.521 41 K N 0.452 120.844 120.400 -0.015 0.000 2.378 41 K HA 0.583 4.887 4.320 -0.026 0.000 0.252 41 K C 0.583 177.128 176.600 -0.093 0.000 0.931 41 K CA -0.104 56.151 56.287 -0.052 0.000 0.794 41 K CB 1.890 34.356 32.500 -0.057 0.000 1.181 41 K HN 0.343 nan 8.250 nan 0.000 0.425 42 S N 0.742 116.380 115.700 -0.103 0.000 2.634 42 S HA 0.099 4.553 4.470 -0.026 0.000 0.261 42 S C 0.565 175.055 174.600 -0.182 0.000 1.271 42 S CA -0.354 57.774 58.200 -0.120 0.000 0.985 42 S CB 0.649 63.792 63.200 -0.094 0.000 0.968 42 S HN 0.503 nan 8.310 nan 0.000 0.568 43 D N 0.592 120.888 120.400 -0.173 0.000 2.104 43 D HA -0.103 4.521 4.640 -0.026 0.000 0.194 43 D C 2.038 178.195 176.300 -0.238 0.000 0.994 43 D CA 1.356 55.223 54.000 -0.222 0.000 0.830 43 D CB -0.338 40.377 40.800 -0.142 0.000 0.959 43 D HN 0.477 nan 8.370 nan 0.000 0.452 44 Q N 0.503 120.207 119.800 -0.160 0.000 2.167 44 Q HA -0.069 4.255 4.340 -0.026 0.000 0.202 44 Q C 2.025 177.930 176.000 -0.158 0.000 0.970 44 Q CA 0.651 56.371 55.803 -0.137 0.000 0.855 44 Q CB -0.193 28.491 28.738 -0.090 0.000 0.911 44 Q HN 0.518 nan 8.270 nan 0.000 0.438 45 E N 0.256 120.357 120.200 -0.165 0.000 2.072 45 E HA -0.105 4.230 4.350 -0.026 0.000 0.191 45 E C 2.115 178.568 176.600 -0.245 0.000 0.985 45 E CA 0.552 56.858 56.400 -0.158 0.000 0.801 45 E CB 0.001 29.631 29.700 -0.116 0.000 0.750 45 E HN 0.297 nan 8.360 nan 0.000 0.452 46 L N 0.674 121.648 121.223 -0.416 0.000 2.042 46 L HA -0.210 4.114 4.340 -0.026 0.000 0.210 46 L C 2.423 178.857 176.870 -0.727 0.000 1.076 46 L CA 1.038 55.405 54.840 -0.788 0.000 0.749 46 L CB -0.328 40.891 42.059 -1.400 0.000 0.893 46 L HN -0.042 nan 8.230 nan 0.000 0.432 47 K N 0.215 120.324 120.400 -0.486 0.000 2.281 47 K HA -0.133 4.171 4.320 -0.026 0.000 0.203 47 K C 2.218 178.776 176.600 -0.070 0.000 1.046 47 K CA 1.441 57.634 56.287 -0.157 0.000 0.938 47 K CB -0.450 31.985 32.500 -0.107 0.000 0.737 47 K HN 0.419 nan 8.250 nan 0.000 0.458 48 S N -0.880 114.755 115.700 -0.108 0.000 2.562 48 S HA 0.106 4.560 4.470 -0.026 0.000 0.221 48 S C 0.688 175.273 174.600 -0.024 0.000 0.975 48 S CA -0.141 58.026 58.200 -0.054 0.000 0.918 48 S CB -0.159 63.007 63.200 -0.058 0.000 0.772 48 S HN 0.069 nan 8.310 nan 0.000 0.531 49 M N 1.574 121.162 119.600 -0.021 0.000 2.144 49 M HA 0.462 4.926 4.480 -0.026 0.000 0.356 49 M C 1.387 177.725 176.300 0.062 0.000 1.217 49 M CA -0.221 55.099 55.300 0.035 0.000 1.087 49 M CB 1.479 34.125 32.600 0.076 0.000 1.609 49 M HN 0.270 nan 8.290 nan 0.000 0.467 50 A N 3.997 126.838 122.820 0.035 0.000 1.908 50 A HA -0.142 4.163 4.320 -0.026 0.000 0.218 50 A C 1.927 179.499 177.584 -0.019 0.000 1.181 50 A CA 1.631 53.677 52.037 0.014 0.000 0.627 50 A CB -0.282 18.720 19.000 0.004 0.000 0.818 50 A HN 0.864 nan 8.150 nan 0.000 0.445 51 K N -1.780 118.589 120.400 -0.051 0.000 2.288 51 K HA 0.003 4.308 4.320 -0.026 0.000 0.201 51 K C 1.640 178.107 176.600 -0.222 0.000 1.048 51 K CA 0.968 57.071 56.287 -0.307 0.000 0.956 51 K CB -0.235 31.988 32.500 -0.461 0.000 0.746 51 K HN 0.505 nan 8.250 nan 0.000 0.461 52 F N 1.624 121.514 119.950 -0.100 0.000 2.051 52 F HA -0.144 4.368 4.527 -0.025 0.000 0.296 52 F C 2.193 177.927 175.800 -0.111 0.000 1.122 52 F CA 1.994 59.913 58.000 -0.136 0.000 1.201 52 F CB -0.766 38.049 39.000 -0.308 0.000 0.978 52 F HN -0.006 nan 8.300 nan 0.000 0.472 53 G N -0.880 107.911 108.800 -0.015 0.000 2.418 53 G HA2 -0.329 3.615 3.960 -0.026 0.000 0.217 53 G HA3 -0.329 3.615 3.960 -0.026 0.000 0.217 53 G C 1.248 176.072 174.900 -0.127 0.000 1.158 53 G CA 1.069 46.106 45.100 -0.106 0.000 0.771 53 G HN 0.458 nan 8.290 nan 0.000 0.545 54 D N -0.340 120.012 120.400 -0.081 0.000 2.097 54 D HA -0.137 4.487 4.640 -0.026 0.000 0.195 54 D C 2.253 178.591 176.300 0.065 0.000 0.989 54 D CA 1.032 55.022 54.000 -0.017 0.000 0.827 54 D CB -0.057 40.734 40.800 -0.014 0.000 0.966 54 D HN 0.309 nan 8.370 nan 0.000 0.456 55 H N -0.875 118.154 119.070 -0.067 0.000 2.357 55 H HA 0.035 4.577 4.556 -0.022 0.000 0.301 55 H C 2.249 177.462 175.328 -0.192 0.000 1.082 55 H CA 1.640 57.644 56.048 -0.075 0.000 1.342 55 H CB -0.777 28.990 29.762 0.009 0.000 1.389 55 H HN 0.170 nan 8.280 nan 0.000 0.511 56 T N 0.436 114.837 114.554 -0.255 0.000 2.904 56 T HA -0.097 4.237 4.350 -0.026 0.000 0.267 56 T C 1.865 176.500 174.700 -0.108 0.000 1.059 56 T CA 0.993 62.848 62.100 -0.407 0.000 1.137 56 T CB 0.181 68.526 68.868 -0.872 0.000 0.879 56 T HN 0.432 nan 8.240 nan 0.000 0.467 57 E N 1.154 121.297 120.200 -0.095 0.000 2.106 57 E HA -0.132 4.203 4.350 -0.026 0.000 0.192 57 E C 2.062 178.701 176.600 0.066 0.000 0.984 57 E CA 0.932 57.329 56.400 -0.005 0.000 0.806 57 E CB 0.057 29.744 29.700 -0.022 0.000 0.750 57 E HN 0.412 nan 8.360 nan 0.000 0.458 58 K N -0.021 120.405 120.400 0.044 0.000 2.097 58 K HA -0.101 4.203 4.320 -0.026 0.000 0.205 58 K C 2.133 178.758 176.600 0.042 0.000 1.050 58 K CA 1.035 57.349 56.287 0.045 0.000 0.938 58 K CB 0.021 32.543 32.500 0.037 0.000 0.718 58 K HN -0.001 nan 8.250 nan 0.000 0.442 59 V N 0.732 120.663 119.914 0.029 0.000 2.287 59 V HA -0.253 3.851 4.120 -0.026 0.000 0.248 59 V C 1.907 177.964 176.094 -0.061 0.000 1.053 59 V CA 1.843 64.131 62.300 -0.020 0.000 1.027 59 V CB -0.466 31.306 31.823 -0.085 0.000 0.646 59 V HN 0.205 nan 8.190 nan 0.000 0.447 60 F N 0.403 120.317 119.950 -0.060 0.000 2.325 60 F HA -0.076 4.440 4.527 -0.018 0.000 0.299 60 F C 2.301 178.107 175.800 0.009 0.000 1.090 60 F CA 1.529 59.509 58.000 -0.033 0.000 1.392 60 F CB -0.445 38.507 39.000 -0.081 0.000 1.053 60 F HN 0.236 nan 8.300 nan 0.000 0.521 61 N N 0.918 119.709 118.700 0.151 0.000 2.084 61 N HA -0.200 4.524 4.740 -0.026 0.000 0.190 61 N C 1.822 177.379 175.510 0.078 0.000 1.030 61 N CA 1.234 54.343 53.050 0.098 0.000 0.849 61 N CB -0.402 38.127 38.487 0.070 0.000 1.012 61 N HN 0.177 nan 8.380 nan 0.000 0.423 62 L N 0.537 121.798 121.223 0.063 0.000 2.046 62 L HA -0.034 4.290 4.340 -0.026 0.000 0.208 62 L C 2.343 179.275 176.870 0.102 0.000 1.077 62 L CA 1.690 56.572 54.840 0.070 0.000 0.747 62 L CB -0.882 41.214 42.059 0.063 0.000 0.896 62 L HN 0.417 nan 8.230 nan 0.000 0.432 63 M N -1.745 117.903 119.600 0.080 0.000 2.082 63 M HA -0.277 4.188 4.480 -0.026 0.000 0.258 63 M C 2.004 178.429 176.300 0.208 0.000 1.069 63 M CA 1.905 57.305 55.300 0.167 0.000 1.102 63 M CB -0.048 32.551 32.600 -0.002 0.000 1.336 63 M HN 0.300 nan 8.290 nan 0.000 0.404 64 M N -0.194 119.488 119.600 0.136 0.000 2.229 64 M HA -0.131 4.333 4.480 -0.026 0.000 0.264 64 M C 1.707 178.044 176.300 0.062 0.000 1.063 64 M CA 1.560 56.918 55.300 0.098 0.000 1.114 64 M CB -1.296 31.353 32.600 0.081 0.000 1.387 64 M HN 0.340 nan 8.290 nan 0.000 0.420 65 E N -0.279 119.968 120.200 0.079 0.000 2.072 65 E HA -0.116 4.218 4.350 -0.026 0.000 0.191 65 E C 2.149 178.800 176.600 0.085 0.000 0.985 65 E CA 1.060 57.499 56.400 0.065 0.000 0.801 65 E CB 0.009 29.746 29.700 0.062 0.000 0.750 65 E HN 0.219 nan 8.360 nan 0.000 0.452 66 V N 1.371 121.371 119.914 0.143 0.000 2.343 66 V HA -0.278 3.827 4.120 -0.026 0.000 0.247 66 V C 2.292 178.522 176.094 0.226 0.000 1.051 66 V CA 1.875 64.303 62.300 0.213 0.000 1.036 66 V CB -0.684 31.326 31.823 0.311 0.000 0.654 66 V HN 0.322 nan 8.190 nan 0.000 0.451 67 A N 0.047 122.923 122.820 0.094 0.000 1.898 67 A HA -0.287 4.017 4.320 -0.026 0.000 0.216 67 A C 2.053 179.570 177.584 -0.112 0.000 1.181 67 A CA 2.127 53.984 52.037 -0.301 0.000 0.620 67 A CB -0.700 17.945 19.000 -0.592 0.000 0.819 67 A HN 0.586 nan 8.150 nan 0.000 0.442 68 D N -0.845 119.513 120.400 -0.069 0.000 2.178 68 D HA -0.108 4.516 4.640 -0.026 0.000 0.201 68 D C 2.081 178.394 176.300 0.022 0.000 0.980 68 D CA 1.044 55.025 54.000 -0.032 0.000 0.842 68 D CB -0.094 40.695 40.800 -0.018 0.000 0.948 68 D HN 0.386 nan 8.370 nan 0.000 0.472 69 R N -0.093 120.433 120.500 0.045 0.000 2.276 69 R HA 0.255 4.579 4.340 -0.026 0.000 0.203 69 R C 0.716 177.054 176.300 0.064 0.000 1.017 69 R CA 0.217 56.347 56.100 0.051 0.000 1.010 69 R CB 0.077 30.410 30.300 0.055 0.000 0.900 69 R HN 0.093 nan 8.270 nan 0.000 0.469 70 A N 0.938 123.816 122.820 0.096 0.000 2.406 70 A HA 0.174 4.478 4.320 -0.026 0.000 0.243 70 A C -0.052 177.558 177.584 0.043 0.000 1.082 70 A CA 0.342 52.440 52.037 0.102 0.000 0.786 70 A CB 0.481 19.588 19.000 0.179 0.000 1.029 70 A HN 0.053 nan 8.150 nan 0.000 0.495 71 T N 1.618 116.178 114.554 0.009 0.000 2.770 71 T HA 0.455 4.790 4.350 -0.026 0.000 0.283 71 T C -0.773 173.889 174.700 -0.063 0.000 0.988 71 T CA 0.074 62.162 62.100 -0.021 0.000 0.957 71 T CB 0.704 69.561 68.868 -0.017 0.000 0.930 71 T HN 0.693 nan 8.240 nan 0.000 0.443 72 D N 1.427 121.771 120.400 -0.094 0.000 2.686 72 D HA -0.184 4.440 4.640 -0.026 0.000 0.235 72 D C 0.801 176.962 176.300 -0.231 0.000 1.160 72 D CA 0.661 54.569 54.000 -0.153 0.000 0.645 72 D CB -1.601 39.136 40.800 -0.106 0.000 1.039 72 D HN 0.919 nan 8.370 nan 0.000 0.423 73 C N -2.850 116.246 119.300 -0.340 0.000 4.400 73 C HA -0.219 4.225 4.460 -0.026 0.000 0.275 73 C C 0.865 175.808 174.990 -0.078 0.000 1.391 73 C CA 0.380 59.155 59.018 -0.405 0.000 1.816 73 C CB -2.149 25.262 27.740 -0.549 0.000 1.404 73 C HN 0.459 nan 8.230 nan 0.000 0.754 74 V N 2.943 122.823 119.914 -0.057 0.000 2.350 74 V HA 0.417 4.521 4.120 -0.026 0.000 0.276 74 V C -1.249 174.858 176.094 0.022 0.000 1.028 74 V CA -0.960 61.315 62.300 -0.041 0.000 0.860 74 V CB 1.385 33.169 31.823 -0.064 0.000 0.990 74 V HN 0.190 nan 8.190 nan 0.000 0.453 75 P HA 0.217 nan 4.420 nan 0.000 0.274 75 P C -0.269 177.039 177.300 0.012 0.000 1.237 75 P CA -0.420 62.727 63.100 0.079 0.000 0.793 75 P CB 1.010 32.714 31.700 0.007 0.000 0.977 76 L N 1.322 122.564 121.223 0.032 0.000 2.485 76 L HA 0.019 4.343 4.340 -0.026 0.000 0.275 76 L C 2.057 178.916 176.870 -0.018 0.000 1.207 76 L CA -0.154 54.690 54.840 0.005 0.000 0.855 76 L CB -0.063 42.006 42.059 0.016 0.000 1.114 76 L HN 0.457 nan 8.230 nan 0.000 0.485 77 A N 1.979 124.782 122.820 -0.028 0.000 1.972 77 A HA -0.171 4.133 4.320 -0.026 0.000 0.219 77 A C 2.310 179.875 177.584 -0.032 0.000 1.169 77 A CA 1.779 53.791 52.037 -0.040 0.000 0.635 77 A CB -0.577 18.400 19.000 -0.038 0.000 0.810 77 A HN 0.907 nan 8.150 nan 0.000 0.446 78 S N 0.192 115.882 115.700 -0.018 0.000 2.382 78 S HA -0.180 4.274 4.470 -0.026 0.000 0.228 78 S C 1.422 176.017 174.600 -0.008 0.000 1.027 78 S CA 1.352 59.544 58.200 -0.012 0.000 0.991 78 S CB -0.454 62.743 63.200 -0.005 0.000 0.823 78 S HN 0.527 nan 8.310 nan 0.000 0.469 79 D N 2.359 122.759 120.400 0.000 0.000 2.117 79 D HA 0.092 4.717 4.640 -0.026 0.000 0.198 79 D C 2.334 178.627 176.300 -0.012 0.000 0.982 79 D CA 1.374 55.382 54.000 0.012 0.000 0.828 79 D CB -0.672 40.154 40.800 0.043 0.000 0.967 79 D HN 0.520 nan 8.370 nan 0.000 0.464 80 A N 1.137 123.929 122.820 -0.046 0.000 1.883 80 A HA -0.208 4.097 4.320 -0.026 0.000 0.217 80 A C 2.378 179.916 177.584 -0.077 0.000 1.186 80 A CA 2.683 54.662 52.037 -0.097 0.000 0.624 80 A CB -0.765 18.161 19.000 -0.123 0.000 0.822 80 A HN 0.341 nan 8.150 nan 0.000 0.444 81 S N -0.937 114.732 115.700 -0.052 0.000 2.382 81 S HA -0.170 4.285 4.470 -0.026 0.000 0.228 81 S C 1.864 176.452 174.600 -0.020 0.000 1.027 81 S CA 1.980 60.157 58.200 -0.039 0.000 0.991 81 S CB -1.329 61.852 63.200 -0.031 0.000 0.823 81 S HN 0.493 nan 8.310 nan 0.000 0.469 82 T N 3.234 117.782 114.554 -0.010 0.000 2.665 82 T HA 0.012 4.347 4.350 -0.026 0.000 0.268 82 T C 1.703 176.415 174.700 0.021 0.000 1.035 82 T CA 1.744 63.845 62.100 0.002 0.000 1.151 82 T CB -0.614 68.258 68.868 0.008 0.000 0.862 82 T HN 0.365 nan 8.240 nan 0.000 0.438 83 L N 0.575 121.822 121.223 0.041 0.000 2.141 83 L HA -0.045 4.280 4.340 -0.026 0.000 0.209 83 L C 2.606 179.577 176.870 0.169 0.000 1.094 83 L CA 0.640 55.568 54.840 0.147 0.000 0.763 83 L CB -0.615 41.497 42.059 0.087 0.000 0.908 83 L HN 0.148 nan 8.230 nan 0.000 0.437 84 V N -0.822 119.106 119.914 0.024 0.000 2.358 84 V HA -0.246 3.858 4.120 -0.026 0.000 0.246 84 V C 2.369 178.493 176.094 0.051 0.000 1.047 84 V CA 1.422 63.731 62.300 0.015 0.000 1.035 84 V CB -0.329 31.469 31.823 -0.041 0.000 0.658 84 V HN 0.378 nan 8.190 nan 0.000 0.452 85 Q N -0.948 118.868 119.800 0.026 0.000 2.311 85 Q HA 0.131 4.455 4.340 -0.026 0.000 0.203 85 Q C 1.013 177.012 176.000 -0.001 0.000 0.954 85 Q CA 0.432 56.240 55.803 0.009 0.000 0.885 85 Q CB -0.346 28.389 28.738 -0.006 0.000 0.963 85 Q HN 0.543 nan 8.270 nan 0.000 0.471 86 M N 1.111 120.702 119.600 -0.016 0.000 2.290 86 M HA -0.105 4.360 4.480 -0.026 0.000 0.356 86 M C 1.087 177.347 176.300 -0.066 0.000 1.448 86 M CA 0.189 55.429 55.300 -0.101 0.000 0.993 86 M CB 0.525 32.937 32.600 -0.314 0.000 1.934 86 M HN -0.091 nan 8.290 nan 0.000 0.461 87 K N 2.656 123.016 120.400 -0.066 0.000 2.103 87 K HA -0.185 4.119 4.320 -0.026 0.000 0.207 87 K C 1.613 178.192 176.600 -0.036 0.000 1.048 87 K CA 1.753 58.017 56.287 -0.037 0.000 0.930 87 K CB -0.204 32.274 32.500 -0.037 0.000 0.716 87 K HN 0.681 nan 8.250 nan 0.000 0.444 88 Q N -0.410 119.335 119.800 -0.092 0.000 2.297 88 Q HA -0.123 4.202 4.340 -0.026 0.000 0.208 88 Q C 1.111 177.161 176.000 0.084 0.000 0.981 88 Q CA 1.303 57.060 55.803 -0.077 0.000 0.876 88 Q CB -0.249 28.376 28.738 -0.189 0.000 0.921 88 Q HN 0.605 nan 8.270 nan 0.000 0.446 89 H N -1.082 117.994 119.070 0.010 0.000 2.549 89 H HA 0.149 4.677 4.556 -0.046 0.000 0.279 89 H C 1.683 177.032 175.328 0.035 0.000 1.018 89 H CA 0.115 56.193 56.048 0.049 0.000 1.175 89 H CB 0.539 30.378 29.762 0.127 0.000 1.485 89 H HN 0.300 nan 8.280 nan 0.000 0.543 90 S N 0.080 115.848 115.700 0.114 0.000 2.383 90 S HA -0.151 4.303 4.470 -0.026 0.000 0.229 90 S C 2.236 176.866 174.600 0.049 0.000 1.030 90 S CA 1.102 59.340 58.200 0.063 0.000 1.002 90 S CB -0.624 62.592 63.200 0.027 0.000 0.829 90 S HN 0.463 nan 8.310 nan 0.000 0.467 91 G N 1.041 109.863 108.800 0.037 0.000 2.990 91 G HA2 0.381 4.325 3.960 -0.026 0.000 0.206 91 G HA3 0.381 4.325 3.960 -0.026 0.000 0.206 91 G C 0.171 175.086 174.900 0.025 0.000 1.169 91 G CA -0.134 44.974 45.100 0.014 0.000 0.819 91 G HN 0.469 nan 8.290 nan 0.000 0.517 92 L N 0.347 121.606 121.223 0.059 0.000 2.333 92 L HA 0.606 4.931 4.340 -0.026 0.000 0.269 92 L C 0.360 177.288 176.870 0.097 0.000 1.010 92 L CA -0.919 53.969 54.840 0.080 0.000 0.818 92 L CB 2.433 44.565 42.059 0.123 0.000 1.306 92 L HN 0.088 nan 8.230 nan 0.000 0.430 93 T N -4.358 110.261 114.554 0.108 0.000 2.910 93 T HA 0.248 4.582 4.350 -0.026 0.000 0.287 93 T C 0.938 175.736 174.700 0.164 0.000 1.050 93 T CA 0.023 62.179 62.100 0.094 0.000 1.011 93 T CB 1.577 70.478 68.868 0.055 0.000 1.195 93 T HN 0.727 nan 8.240 nan 0.000 0.540 94 T N -2.198 112.413 114.554 0.096 0.000 2.915 94 T HA 0.068 4.402 4.350 -0.026 0.000 0.269 94 T C 2.263 177.063 174.700 0.168 0.000 1.071 94 T CA 1.193 63.361 62.100 0.113 0.000 1.132 94 T CB -1.150 67.714 68.868 -0.006 0.000 0.878 94 T HN 0.865 nan 8.240 nan 0.000 0.479 95 G N 1.626 110.486 108.800 0.101 0.000 2.448 95 G HA2 -0.213 3.731 3.960 -0.026 0.000 0.219 95 G HA3 -0.213 3.731 3.960 -0.026 0.000 0.219 95 G C 1.461 176.396 174.900 0.057 0.000 1.127 95 G CA 0.802 45.942 45.100 0.065 0.000 0.766 95 G HN 0.625 nan 8.290 nan 0.000 0.552 96 N N 0.183 118.932 118.700 0.082 0.000 2.104 96 N HA -0.098 4.626 4.740 -0.026 0.000 0.190 96 N C 1.776 177.214 175.510 -0.120 0.000 1.024 96 N CA 1.418 54.464 53.050 -0.006 0.000 0.853 96 N CB -0.334 38.099 38.487 -0.091 0.000 1.008 96 N HN 0.407 nan 8.380 nan 0.000 0.424 97 F N 1.021 120.957 119.950 -0.023 0.000 2.206 97 F HA -0.014 4.514 4.527 0.001 0.000 0.298 97 F C 2.533 178.394 175.800 0.102 0.000 1.090 97 F CA 0.685 58.694 58.000 0.015 0.000 1.323 97 F CB -0.203 38.806 39.000 0.015 0.000 1.028 97 F HN 0.044 nan 8.300 nan 0.000 0.492 98 E N 1.365 121.698 120.200 0.222 0.000 2.070 98 E HA -0.242 4.092 4.350 -0.026 0.000 0.197 98 E C 1.952 178.620 176.600 0.113 0.000 1.004 98 E CA 1.581 58.074 56.400 0.154 0.000 0.805 98 E CB -0.095 29.654 29.700 0.081 0.000 0.744 98 E HN 0.407 nan 8.360 nan 0.000 0.451 99 K N 0.170 120.552 120.400 -0.030 0.000 2.103 99 K HA -0.126 4.178 4.320 -0.026 0.000 0.204 99 K C 2.252 178.865 176.600 0.023 0.000 1.052 99 K CA 0.774 56.940 56.287 -0.202 0.000 0.945 99 K CB -0.219 31.804 32.500 -0.796 0.000 0.722 99 K HN 0.064 nan 8.250 nan 0.000 0.443 100 L N 0.559 121.626 121.223 -0.259 0.000 2.042 100 L HA -0.137 4.188 4.340 -0.026 0.000 0.210 100 L C 1.760 178.392 176.870 -0.396 0.000 1.076 100 L CA 1.754 56.159 54.840 -0.726 0.000 0.749 100 L CB -0.438 40.963 42.059 -1.096 0.000 0.893 100 L HN 0.032 nan 8.230 nan 0.000 0.432 101 F N -1.620 118.319 119.950 -0.018 0.000 2.259 101 F HA -0.097 4.412 4.527 -0.031 0.000 0.298 101 F C 2.326 178.217 175.800 0.152 0.000 1.088 101 F CA 1.226 59.283 58.000 0.095 0.000 1.358 101 F CB -0.582 38.486 39.000 0.115 0.000 1.040 101 F HN -0.127 nan 8.300 nan 0.000 0.505 102 V N -0.033 120.053 119.914 0.286 0.000 2.343 102 V HA -0.332 3.772 4.120 -0.026 0.000 0.247 102 V C 2.570 178.828 176.094 0.273 0.000 1.051 102 V CA 1.883 64.355 62.300 0.286 0.000 1.036 102 V CB -1.246 30.775 31.823 0.330 0.000 0.654 102 V HN 0.358 nan 8.190 nan 0.000 0.451 103 A N -0.422 122.588 122.820 0.316 0.000 1.902 103 A HA -0.201 4.104 4.320 -0.026 0.000 0.217 103 A C 2.250 179.934 177.584 0.168 0.000 1.181 103 A CA 2.096 54.296 52.037 0.271 0.000 0.623 103 A CB -0.553 18.692 19.000 0.408 0.000 0.818 103 A HN 0.525 nan 8.150 nan 0.000 0.443 104 L N -0.261 121.004 121.223 0.069 0.000 2.046 104 L HA -0.137 4.188 4.340 -0.026 0.000 0.208 104 L C 2.350 179.266 176.870 0.076 0.000 1.077 104 L CA 1.603 56.442 54.840 -0.002 0.000 0.747 104 L CB -0.235 41.727 42.059 -0.161 0.000 0.896 104 L HN 0.196 nan 8.230 nan 0.000 0.432 105 V N 0.265 120.278 119.914 0.164 0.000 2.295 105 V HA -0.320 3.784 4.120 -0.026 0.000 0.246 105 V C 2.527 178.707 176.094 0.144 0.000 1.049 105 V CA 2.237 64.650 62.300 0.188 0.000 1.024 105 V CB -0.657 31.320 31.823 0.256 0.000 0.648 105 V HN 0.611 nan 8.190 nan 0.000 0.447 106 E N -0.671 119.620 120.200 0.152 0.000 2.077 106 E HA -0.297 4.037 4.350 -0.026 0.000 0.193 106 E C 2.202 178.865 176.600 0.105 0.000 0.989 106 E CA 1.834 58.306 56.400 0.120 0.000 0.800 106 E CB -0.303 29.469 29.700 0.120 0.000 0.746 106 E HN 0.725 nan 8.360 nan 0.000 0.452 107 Y N 0.665 120.964 120.300 -0.001 0.000 2.181 107 Y HA -0.181 4.354 4.550 -0.025 0.000 0.288 107 Y C 2.179 178.049 175.900 -0.051 0.000 1.146 107 Y CA 1.991 60.075 58.100 -0.027 0.000 1.164 107 Y CB -0.114 38.311 38.460 -0.059 0.000 0.982 107 Y HN 0.025 nan 8.280 nan 0.000 0.515 108 M N -0.303 119.295 119.600 -0.003 0.000 2.117 108 M HA -0.210 4.254 4.480 -0.026 0.000 0.262 108 M C 2.267 178.596 176.300 0.048 0.000 1.065 108 M CA 1.700 56.910 55.300 -0.150 0.000 1.114 108 M CB -0.284 32.128 32.600 -0.313 0.000 1.361 108 M HN 0.198 nan 8.290 nan 0.000 0.408 109 R N 0.048 120.581 120.500 0.055 0.000 2.081 109 R HA -0.089 4.235 4.340 -0.026 0.000 0.235 109 R C 2.169 178.484 176.300 0.025 0.000 1.131 109 R CA 1.567 57.711 56.100 0.073 0.000 0.960 109 R CB -0.464 29.882 30.300 0.077 0.000 0.856 109 R HN 0.357 nan 8.270 nan 0.000 0.436 110 A N 0.501 123.298 122.820 -0.038 0.000 2.119 110 A HA 0.010 4.315 4.320 -0.026 0.000 0.216 110 A C 1.158 178.677 177.584 -0.109 0.000 1.152 110 A CA 0.138 52.133 52.037 -0.070 0.000 0.708 110 A CB 0.017 18.964 19.000 -0.089 0.000 0.805 110 A HN 0.185 nan 8.150 nan 0.000 0.460 111 S N -0.756 114.858 115.700 -0.144 0.000 2.579 111 S HA 0.363 4.817 4.470 -0.026 0.000 0.275 111 S C 1.405 176.010 174.600 0.009 0.000 1.345 111 S CA 0.070 58.213 58.200 -0.095 0.000 1.031 111 S CB 0.958 64.168 63.200 0.016 0.000 0.892 111 S HN 0.523 nan 8.310 nan 0.000 0.529 112 G N 2.224 111.028 108.800 0.008 0.000 2.807 112 G HA2 0.059 4.004 3.960 -0.026 0.000 0.207 112 G HA3 0.059 4.004 3.960 -0.026 0.000 0.207 112 G C 0.368 175.272 174.900 0.006 0.000 1.151 112 G CA 0.283 45.387 45.100 0.007 0.000 0.800 112 G HN 0.669 nan 8.290 nan 0.000 0.523 113 Q N -0.767 119.045 119.800 0.020 0.000 2.241 113 Q HA 0.422 4.747 4.340 -0.026 0.000 0.262 113 Q C 0.054 175.995 176.000 -0.097 0.000 1.014 113 Q CA -0.596 55.154 55.803 -0.089 0.000 0.885 113 Q CB 1.670 30.255 28.738 -0.256 0.000 1.311 113 Q HN 0.048 nan 8.270 nan 0.000 0.461 114 S N 0.958 116.537 115.700 -0.202 0.000 2.815 114 S HA 0.200 4.654 4.470 -0.026 0.000 0.254 114 S C -0.559 174.005 174.600 -0.061 0.000 1.197 114 S CA -0.175 57.970 58.200 -0.092 0.000 1.216 114 S CB -0.511 62.653 63.200 -0.060 0.000 0.871 114 S HN 0.286 nan 8.310 nan 0.000 0.473 115 F N 1.814 121.811 119.950 0.079 0.000 2.496 115 F HA 0.088 4.600 4.527 -0.024 0.000 0.344 115 F C 1.149 177.069 175.800 0.201 0.000 1.155 115 F CA -0.414 57.667 58.000 0.136 0.000 1.302 115 F CB 0.417 39.476 39.000 0.099 0.000 1.159 115 F HN 0.055 nan 8.300 nan 0.000 0.595 116 D N 1.307 122.029 120.400 0.537 0.000 2.563 116 D HA 0.112 4.737 4.640 -0.026 0.000 0.222 116 D C 0.751 177.359 176.300 0.514 0.000 1.145 116 D CA 0.154 54.401 54.000 0.413 0.000 1.001 116 D CB 0.354 41.347 40.800 0.322 0.000 1.049 116 D HN 0.388 nan 8.370 nan 0.000 0.515 117 S N 1.911 117.865 115.700 0.423 0.000 2.399 117 S HA -0.202 4.252 4.470 -0.026 0.000 0.231 117 S C 1.783 176.589 174.600 0.343 0.000 1.022 117 S CA 0.970 59.413 58.200 0.405 0.000 0.983 117 S CB 0.043 63.405 63.200 0.269 0.000 0.803 117 S HN 0.580 nan 8.310 nan 0.000 0.480 118 Q N 0.800 120.741 119.800 0.235 0.000 2.096 118 Q HA -0.079 4.245 4.340 -0.026 0.000 0.204 118 Q C 2.392 178.459 176.000 0.111 0.000 0.982 118 Q CA 1.628 57.521 55.803 0.150 0.000 0.850 118 Q CB -0.277 28.520 28.738 0.098 0.000 0.901 118 Q HN 0.376 nan 8.270 nan 0.000 0.422 119 S N -0.286 115.466 115.700 0.088 0.000 2.383 119 S HA -0.121 4.334 4.470 -0.026 0.000 0.227 119 S C 1.259 175.775 174.600 -0.139 0.000 1.026 119 S CA 0.849 58.967 58.200 -0.137 0.000 0.981 119 S CB -0.214 62.846 63.200 -0.233 0.000 0.818 119 S HN 0.445 nan 8.310 nan 0.000 0.472 120 W N 1.765 123.226 121.300 0.269 0.000 2.436 120 W HA -0.007 4.635 4.660 -0.030 0.000 0.284 120 W C 2.130 178.838 176.519 0.315 0.000 1.225 120 W CA 0.576 58.165 57.345 0.407 0.000 1.271 120 W CB -0.447 29.250 29.460 0.396 0.000 1.114 120 W HN 0.296 nan 8.180 nan 0.000 0.559 121 D N -0.012 120.619 120.400 0.385 0.000 2.117 121 D HA -0.172 4.452 4.640 -0.026 0.000 0.197 121 D C 2.235 178.601 176.300 0.110 0.000 0.987 121 D CA 1.306 55.455 54.000 0.248 0.000 0.829 121 D CB 0.004 40.915 40.800 0.185 0.000 0.961 121 D HN -0.181 nan 8.370 nan 0.000 0.460 122 R N -0.649 119.874 120.500 0.038 0.000 2.092 122 R HA -0.091 4.233 4.340 -0.026 0.000 0.231 122 R C 2.388 178.625 176.300 -0.104 0.000 1.119 122 R CA 0.610 56.678 56.100 -0.054 0.000 0.970 122 R CB -0.956 29.286 30.300 -0.098 0.000 0.864 122 R HN 0.351 nan 8.270 nan 0.000 0.440 123 F N 0.637 120.419 119.950 -0.279 0.000 2.095 123 F HA -0.185 4.331 4.527 -0.018 0.000 0.298 123 F C 2.197 177.759 175.800 -0.396 0.000 1.104 123 F CA 1.853 59.649 58.000 -0.340 0.000 1.232 123 F CB -0.500 38.299 39.000 -0.335 0.000 0.987 123 F HN 0.088 nan 8.300 nan 0.000 0.475 124 G N 0.496 108.984 108.800 -0.521 0.000 2.440 124 G HA2 -0.249 3.695 3.960 -0.026 0.000 0.218 124 G HA3 -0.249 3.695 3.960 -0.026 0.000 0.218 124 G C 1.674 176.296 174.900 -0.463 0.000 1.154 124 G CA 0.788 45.369 45.100 -0.865 0.000 0.767 124 G HN 0.195 nan 8.290 nan 0.000 0.552 125 K N 0.842 121.101 120.400 -0.236 0.000 2.057 125 K HA -0.009 4.295 4.320 -0.026 0.000 0.206 125 K C 2.177 178.645 176.600 -0.221 0.000 1.050 125 K CA 0.800 56.991 56.287 -0.160 0.000 0.935 125 K CB -0.500 31.951 32.500 -0.082 0.000 0.715 125 K HN 0.212 nan 8.250 nan 0.000 0.439 126 N N 1.139 119.673 118.700 -0.277 0.000 2.331 126 N HA -0.106 4.618 4.740 -0.026 0.000 0.180 126 N C 1.749 177.043 175.510 -0.359 0.000 1.019 126 N CA 0.448 53.339 53.050 -0.266 0.000 0.881 126 N CB -0.201 38.148 38.487 -0.229 0.000 0.972 126 N HN 0.047 nan 8.380 nan 0.000 0.435 127 L N 0.758 121.636 121.223 -0.575 0.000 2.072 127 L HA 0.011 4.335 4.340 -0.026 0.000 0.205 127 L C 1.970 178.603 176.870 -0.396 0.000 1.079 127 L CA 1.096 55.587 54.840 -0.582 0.000 0.752 127 L CB -0.566 40.947 42.059 -0.910 0.000 0.906 127 L HN -0.151 nan 8.230 nan 0.000 0.436 128 V N -0.052 119.667 119.914 -0.325 0.000 2.332 128 V HA -0.304 3.800 4.120 -0.026 0.000 0.248 128 V C 2.742 178.727 176.094 -0.182 0.000 1.055 128 V CA 1.951 64.126 62.300 -0.208 0.000 1.038 128 V CB -0.965 30.789 31.823 -0.115 0.000 0.651 128 V HN 0.756 nan 8.190 nan 0.000 0.450 129 S N 0.634 116.232 115.700 -0.171 0.000 2.406 129 S HA -0.064 4.390 4.470 -0.026 0.000 0.228 129 S C 2.062 176.578 174.600 -0.140 0.000 1.020 129 S CA 1.131 59.252 58.200 -0.132 0.000 0.965 129 S CB -0.409 62.725 63.200 -0.111 0.000 0.798 129 S HN 0.566 nan 8.310 nan 0.000 0.488 130 A N 2.090 124.806 122.820 -0.174 0.000 1.929 130 A HA 0.235 4.539 4.320 -0.026 0.000 0.216 130 A C 2.268 179.751 177.584 -0.167 0.000 1.176 130 A CA 1.066 53.009 52.037 -0.157 0.000 0.628 130 A CB -0.813 18.086 19.000 -0.169 0.000 0.816 130 A HN 0.506 nan 8.150 nan 0.000 0.444 131 L N 0.598 121.686 121.223 -0.225 0.000 2.042 131 L HA -0.221 4.103 4.340 -0.026 0.000 0.210 131 L C 3.035 179.805 176.870 -0.167 0.000 1.076 131 L CA 1.709 56.402 54.840 -0.246 0.000 0.749 131 L CB -0.543 41.276 42.059 -0.401 0.000 0.893 131 L HN 0.606 nan 8.230 nan 0.000 0.432 132 S N -1.728 113.890 115.700 -0.137 0.000 2.368 132 S HA -0.200 4.255 4.470 -0.026 0.000 0.224 132 S C 2.154 176.707 174.600 -0.078 0.000 1.029 132 S CA 1.189 59.333 58.200 -0.093 0.000 0.988 132 S CB -0.513 62.642 63.200 -0.075 0.000 0.838 132 S HN 0.362 nan 8.310 nan 0.000 0.462 133 S N 2.140 117.791 115.700 -0.082 0.000 2.383 133 S HA -0.001 4.454 4.470 -0.026 0.000 0.229 133 S C 1.797 176.360 174.600 -0.063 0.000 1.030 133 S CA 1.130 59.289 58.200 -0.067 0.000 1.002 133 S CB -0.767 62.391 63.200 -0.070 0.000 0.829 133 S HN 0.782 nan 8.310 nan 0.000 0.467 134 A N -0.766 122.008 122.820 -0.076 0.000 2.278 134 A HA 0.539 4.844 4.320 -0.026 0.000 0.212 134 A C 1.548 179.097 177.584 -0.058 0.000 1.213 134 A CA 0.834 52.832 52.037 -0.066 0.000 0.840 134 A CB -0.783 18.172 19.000 -0.076 0.000 0.866 134 A HN 1.244 nan 8.150 nan 0.000 0.489 135 G N -1.522 107.244 108.800 -0.057 0.000 2.284 135 G HA2 -0.200 3.744 3.960 -0.026 0.000 0.201 135 G HA3 -0.200 3.744 3.960 -0.026 0.000 0.201 135 G C 0.313 175.187 174.900 -0.043 0.000 0.998 135 G CA 0.025 45.099 45.100 -0.043 0.000 0.651 135 G HN 0.469 nan 8.290 nan 0.000 0.489 136 M N 2.071 121.633 119.600 -0.063 0.000 2.248 136 M HA 0.383 4.848 4.480 -0.026 0.000 0.345 136 M C 0.831 177.108 176.300 -0.038 0.000 1.243 136 M CA 0.326 55.593 55.300 -0.056 0.000 1.090 136 M CB 0.379 32.915 32.600 -0.107 0.000 1.683 136 M HN 0.189 nan 8.290 nan 0.000 0.450 137 K N 0.000 120.391 120.400 -0.016 0.000 2.780 137 K HA 0.000 4.304 4.320 -0.026 0.000 0.191 137 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 137 K CB 0.000 32.500 32.500 0.000 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543