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 2iu5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEKSIITQKI IAKAFKDLMQ SNAYHQISVS DIMQTAKIRR QTFYNYFQNQ DATA SEQUENCE EELLSWIFEN DFAELINDNS DYYGWQNELL LLLRYLDENQ IFYQKIFVID DATA SEQUENCE KNFEHFFLIQ WENLLDKVIF DQEKKSDYHW SDLEKSFICR YNAAAICAIT DATA SEQUENCE RESIIRGNSL EKLYSQIVNL LLAQIKIFES 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.041 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.627 32.600 0.046 0.000 1.302 2 E N 0.859 121.082 120.200 0.038 0.000 3.203 2 E HA 0.073 4.424 4.350 0.002 0.000 0.200 2 E C 1.141 177.760 176.600 0.032 0.000 1.089 2 E CA 0.319 56.742 56.400 0.038 0.000 1.430 2 E CB 0.081 29.796 29.700 0.025 0.000 1.328 2 E HN 0.763 nan 8.360 nan 0.000 0.580 3 K N 1.755 122.170 120.400 0.026 0.000 2.147 3 K HA -0.021 4.300 4.320 0.002 0.000 0.205 3 K C 1.920 178.530 176.600 0.017 0.000 1.049 3 K CA 1.840 58.138 56.287 0.019 0.000 0.936 3 K CB -0.231 32.279 32.500 0.017 0.000 0.722 3 K HN 0.046 nan 8.250 nan 0.000 0.446 4 S N 1.100 116.817 115.700 0.027 0.000 2.575 4 S HA 0.104 4.575 4.470 0.002 0.000 0.215 4 S C 1.463 176.073 174.600 0.017 0.000 0.966 4 S CA -0.130 58.087 58.200 0.027 0.000 0.911 4 S CB -0.496 62.728 63.200 0.039 0.000 0.780 4 S HN 0.548 nan 8.310 nan 0.000 0.514 5 I N -2.638 117.943 120.570 0.018 0.000 3.426 5 I HA 0.476 4.647 4.170 0.002 0.000 0.329 5 I C 0.800 176.875 176.117 -0.072 0.000 1.553 5 I CA -0.553 60.737 61.300 -0.016 0.000 1.019 5 I CB -0.163 37.935 38.000 0.163 0.000 1.376 5 I HN -0.018 nan 8.210 nan 0.000 0.525 6 I N 1.339 121.864 120.570 -0.074 0.000 2.127 6 I HA -0.226 3.945 4.170 0.002 0.000 0.241 6 I C 2.382 178.419 176.117 -0.133 0.000 1.075 6 I CA 2.214 63.475 61.300 -0.064 0.000 1.334 6 I CB -0.345 37.630 38.000 -0.041 0.000 1.040 6 I HN 0.356 nan 8.210 nan 0.000 0.405 7 T N -0.274 114.131 114.554 -0.248 0.000 2.777 7 T HA -0.183 4.168 4.350 0.002 0.000 0.266 7 T C 1.842 176.274 174.700 -0.446 0.000 1.040 7 T CA 1.151 63.054 62.100 -0.329 0.000 1.141 7 T CB -0.210 68.414 68.868 -0.406 0.000 0.868 7 T HN 0.287 nan 8.240 nan 0.000 0.444 8 Q N 1.196 120.588 119.800 -0.679 0.000 2.112 8 Q HA -0.066 4.275 4.340 0.002 0.000 0.206 8 Q C 2.284 178.100 176.000 -0.308 0.000 0.987 8 Q CA 1.443 56.839 55.803 -0.678 0.000 0.858 8 Q CB -0.203 27.863 28.738 -1.120 0.000 0.905 8 Q HN 0.433 nan 8.270 nan 0.000 0.420 9 K N -0.016 120.332 120.400 -0.086 0.000 2.097 9 K HA -0.072 4.249 4.320 0.002 0.000 0.205 9 K C 2.006 178.639 176.600 0.055 0.000 1.050 9 K CA 1.070 57.431 56.287 0.122 0.000 0.938 9 K CB -0.117 32.466 32.500 0.137 0.000 0.718 9 K HN 0.212 nan 8.250 nan 0.000 0.442 10 I N 0.904 121.466 120.570 -0.013 0.000 2.202 10 I HA -0.279 3.892 4.170 0.002 0.000 0.242 10 I C 2.201 178.328 176.117 0.017 0.000 1.091 10 I CA 1.245 62.545 61.300 -0.001 0.000 1.368 10 I CB -0.235 37.753 38.000 -0.019 0.000 1.058 10 I HN 0.102 nan 8.210 nan 0.000 0.410 11 I N 0.798 121.364 120.570 -0.006 0.000 2.179 11 I HA -0.287 3.884 4.170 0.002 0.000 0.242 11 I C 2.821 178.979 176.117 0.068 0.000 1.088 11 I CA 1.388 62.713 61.300 0.041 0.000 1.357 11 I CB -0.491 37.529 38.000 0.033 0.000 1.051 11 I HN 0.179 nan 8.210 nan 0.000 0.409 12 A N 0.656 123.513 122.820 0.062 0.000 1.908 12 A HA -0.280 4.041 4.320 0.002 0.000 0.218 12 A C 2.265 179.930 177.584 0.134 0.000 1.181 12 A CA 2.059 54.184 52.037 0.146 0.000 0.627 12 A CB -0.481 18.705 19.000 0.310 0.000 0.818 12 A HN 0.242 nan 8.150 nan 0.000 0.445 13 K N 0.308 120.762 120.400 0.090 0.000 2.063 13 K HA -0.025 4.296 4.320 0.002 0.000 0.208 13 K C 2.015 178.636 176.600 0.035 0.000 1.048 13 K CA 1.744 58.056 56.287 0.040 0.000 0.928 13 K CB -0.734 31.785 32.500 0.032 0.000 0.713 13 K HN 0.336 nan 8.250 nan 0.000 0.442 14 A N 0.046 122.905 122.820 0.065 0.000 1.883 14 A HA -0.170 4.151 4.320 0.002 0.000 0.217 14 A C 2.223 179.872 177.584 0.109 0.000 1.186 14 A CA 1.766 53.845 52.037 0.070 0.000 0.624 14 A CB -1.011 18.037 19.000 0.080 0.000 0.822 14 A HN 0.455 nan 8.150 nan 0.000 0.444 15 F N 0.766 120.709 119.950 -0.011 0.000 2.102 15 F HA -0.140 4.388 4.527 0.001 0.000 0.298 15 F C 2.162 177.967 175.800 0.008 0.000 1.105 15 F CA 2.069 60.072 58.000 0.005 0.000 1.239 15 F CB -0.300 38.710 39.000 0.017 0.000 0.991 15 F HN 0.149 nan 8.300 nan 0.000 0.474 16 K N -0.107 120.220 120.400 -0.120 0.000 2.057 16 K HA -0.180 4.140 4.320 0.002 0.000 0.207 16 K C 1.756 178.217 176.600 -0.231 0.000 1.049 16 K CA 1.600 57.680 56.287 -0.346 0.000 0.931 16 K CB -0.374 31.885 32.500 -0.401 0.000 0.714 16 K HN 0.245 nan 8.250 nan 0.000 0.440 17 D N 1.104 121.425 120.400 -0.132 0.000 2.104 17 D HA -0.151 4.490 4.640 0.002 0.000 0.194 17 D C 1.927 178.168 176.300 -0.099 0.000 0.994 17 D CA 1.082 55.026 54.000 -0.093 0.000 0.830 17 D CB -0.255 40.516 40.800 -0.049 0.000 0.959 17 D HN 0.108 nan 8.370 nan 0.000 0.452 18 L N 0.075 121.234 121.223 -0.106 0.000 2.131 18 L HA -0.098 4.243 4.340 0.002 0.000 0.210 18 L C 2.388 179.164 176.870 -0.157 0.000 1.092 18 L CA 0.646 55.421 54.840 -0.108 0.000 0.759 18 L CB -0.269 41.749 42.059 -0.067 0.000 0.903 18 L HN 0.039 nan 8.230 nan 0.000 0.435 19 M N -0.659 118.791 119.600 -0.249 0.000 2.460 19 M HA -0.175 4.306 4.480 0.002 0.000 0.263 19 M C 2.151 178.394 176.300 -0.095 0.000 1.071 19 M CA 1.120 56.299 55.300 -0.202 0.000 1.096 19 M CB -0.678 31.822 32.600 -0.166 0.000 1.408 19 M HN 0.270 nan 8.290 nan 0.000 0.463 20 Q N 0.970 120.718 119.800 -0.086 0.000 2.167 20 Q HA -0.100 4.241 4.340 0.002 0.000 0.202 20 Q C 1.590 177.560 176.000 -0.050 0.000 0.970 20 Q CA 2.074 57.843 55.803 -0.056 0.000 0.855 20 Q CB 0.112 28.816 28.738 -0.058 0.000 0.911 20 Q HN 0.503 nan 8.270 nan 0.000 0.438 21 S N -2.032 113.631 115.700 -0.061 0.000 2.787 21 S HA 0.356 4.827 4.470 0.002 0.000 0.255 21 S C -0.060 174.505 174.600 -0.058 0.000 1.051 21 S CA -0.799 57.371 58.200 -0.050 0.000 1.124 21 S CB 0.210 63.384 63.200 -0.043 0.000 1.104 21 S HN 0.185 nan 8.310 nan 0.000 0.623 22 N N 1.403 120.057 118.700 -0.076 0.000 2.229 22 N HA 0.599 5.340 4.740 0.002 0.000 0.298 22 N C -0.918 174.533 175.510 -0.099 0.000 1.114 22 N CA -0.374 52.622 53.050 -0.091 0.000 0.776 22 N CB 2.114 40.540 38.487 -0.102 0.000 1.501 22 N HN 0.311 nan 8.380 nan 0.000 0.474 23 A N 0.926 123.671 122.820 -0.125 0.000 2.462 23 A HA -0.011 4.310 4.320 0.002 0.000 0.243 23 A C 1.054 178.562 177.584 -0.126 0.000 1.076 23 A CA -0.061 51.908 52.037 -0.115 0.000 0.773 23 A CB -0.084 18.799 19.000 -0.195 0.000 1.010 23 A HN 0.841 nan 8.150 nan 0.000 0.493 24 Y N 2.753 122.999 120.300 -0.091 0.000 2.069 24 Y HA -0.359 4.192 4.550 0.001 0.000 0.278 24 Y C 2.356 178.271 175.900 0.024 0.000 1.175 24 Y CA 2.921 61.009 58.100 -0.021 0.000 1.134 24 Y CB -0.350 38.120 38.460 0.016 0.000 0.965 24 Y HN 0.877 nan 8.280 nan 0.000 0.498 25 H N -0.808 118.135 119.070 -0.212 0.000 2.546 25 H HA 0.043 4.600 4.556 0.002 0.000 0.277 25 H C 1.046 176.246 175.328 -0.213 0.000 1.004 25 H CA 1.197 57.046 56.048 -0.330 0.000 1.231 25 H CB -0.533 29.184 29.762 -0.075 0.000 1.382 25 H HN 0.560 nan 8.280 nan 0.000 0.580 26 Q N 0.781 120.244 119.800 -0.562 0.000 2.320 26 Q HA 0.302 4.643 4.340 0.002 0.000 0.201 26 Q C -0.062 175.810 176.000 -0.214 0.000 0.910 26 Q CA -0.152 55.437 55.803 -0.356 0.000 0.946 26 Q CB 0.660 29.168 28.738 -0.383 0.000 1.062 26 Q HN 0.425 nan 8.270 nan 0.000 0.503 27 I N 1.945 122.394 120.570 -0.202 0.000 2.291 27 I HA 0.095 4.266 4.170 0.002 0.000 0.290 27 I C 0.327 176.375 176.117 -0.115 0.000 1.050 27 I CA -0.468 60.772 61.300 -0.101 0.000 1.245 27 I CB 1.051 39.063 38.000 0.020 0.000 1.405 27 I HN 0.021 nan 8.210 nan 0.000 0.478 28 S N 4.621 120.255 115.700 -0.110 0.000 2.693 28 S HA 0.333 4.804 4.470 0.002 0.000 0.276 28 S C 1.173 175.659 174.600 -0.190 0.000 1.192 28 S CA -0.887 57.229 58.200 -0.140 0.000 0.994 28 S CB 1.883 65.017 63.200 -0.109 0.000 1.012 28 S HN 0.323 nan 8.310 nan 0.000 0.550 29 V N 1.789 121.526 119.914 -0.295 0.000 2.332 29 V HA -0.189 3.932 4.120 0.002 0.000 0.248 29 V C 2.756 178.669 176.094 -0.301 0.000 1.055 29 V CA 2.480 64.473 62.300 -0.512 0.000 1.038 29 V CB -1.440 29.933 31.823 -0.751 0.000 0.651 29 V HN 0.970 nan 8.190 nan 0.000 0.450 30 S N -0.090 115.510 115.700 -0.166 0.000 2.365 30 S HA -0.253 4.218 4.470 0.002 0.000 0.225 30 S C 1.743 176.300 174.600 -0.072 0.000 1.039 30 S CA 1.777 59.923 58.200 -0.089 0.000 1.033 30 S CB -0.474 62.692 63.200 -0.057 0.000 0.887 30 S HN 0.643 nan 8.310 nan 0.000 0.447 31 D N 1.279 121.635 120.400 -0.073 0.000 2.097 31 D HA -0.036 4.605 4.640 0.002 0.000 0.195 31 D C 1.896 178.183 176.300 -0.022 0.000 0.989 31 D CA 0.846 54.820 54.000 -0.043 0.000 0.827 31 D CB -0.421 40.354 40.800 -0.041 0.000 0.966 31 D HN 0.355 nan 8.370 nan 0.000 0.456 32 I N 0.630 121.182 120.570 -0.030 0.000 2.163 32 I HA -0.266 3.905 4.170 0.002 0.000 0.243 32 I C 2.322 178.455 176.117 0.025 0.000 1.085 32 I CA 0.903 62.218 61.300 0.024 0.000 1.347 32 I CB -0.128 37.876 38.000 0.006 0.000 1.044 32 I HN -0.011 nan 8.210 nan 0.000 0.408 33 M N -0.411 119.184 119.600 -0.009 0.000 2.288 33 M HA -0.131 4.350 4.480 0.002 0.000 0.266 33 M C 2.232 178.545 176.300 0.021 0.000 1.072 33 M CA 1.480 56.795 55.300 0.026 0.000 1.132 33 M CB -1.145 31.471 32.600 0.027 0.000 1.386 33 M HN 0.291 nan 8.290 nan 0.000 0.432 34 Q N -0.270 119.532 119.800 0.004 0.000 2.061 34 Q HA -0.153 4.188 4.340 0.002 0.000 0.204 34 Q C 2.002 178.008 176.000 0.009 0.000 0.984 34 Q CA 2.172 57.978 55.803 0.004 0.000 0.846 34 Q CB -0.334 28.400 28.738 -0.006 0.000 0.902 34 Q HN 0.479 nan 8.270 nan 0.000 0.421 35 T N 0.466 115.027 114.554 0.011 0.000 2.821 35 T HA -0.079 4.272 4.350 0.002 0.000 0.267 35 T C 1.764 176.476 174.700 0.021 0.000 1.046 35 T CA 1.103 63.211 62.100 0.014 0.000 1.139 35 T CB -0.175 68.703 68.868 0.017 0.000 0.871 35 T HN 0.374 nan 8.240 nan 0.000 0.454 36 A N 0.796 123.635 122.820 0.031 0.000 2.119 36 A HA 0.055 4.376 4.320 0.002 0.000 0.217 36 A C 0.923 178.523 177.584 0.026 0.000 1.153 36 A CA 0.595 52.652 52.037 0.034 0.000 0.692 36 A CB -0.132 18.898 19.000 0.050 0.000 0.799 36 A HN 0.284 nan 8.150 nan 0.000 0.458 37 K N -1.211 119.203 120.400 0.024 0.000 3.150 37 K HA -0.163 4.158 4.320 0.002 0.000 0.267 37 K C -0.678 175.938 176.600 0.027 0.000 1.028 37 K CA 0.947 57.246 56.287 0.021 0.000 0.753 37 K CB -2.228 30.282 32.500 0.015 0.000 1.288 37 K HN 0.643 nan 8.250 nan 0.000 0.473 38 I N 0.528 121.120 120.570 0.037 0.000 2.647 38 I HA 0.287 4.458 4.170 0.002 0.000 0.295 38 I C 0.759 176.910 176.117 0.056 0.000 1.078 38 I CA -1.062 60.267 61.300 0.047 0.000 1.048 38 I CB 1.863 39.899 38.000 0.059 0.000 1.239 38 I HN -0.051 nan 8.210 nan 0.000 0.421 39 R N 3.550 124.084 120.500 0.056 0.000 2.583 39 R HA 0.016 4.357 4.340 0.002 0.000 0.274 39 R C 1.310 177.661 176.300 0.086 0.000 0.998 39 R CA 0.094 56.229 56.100 0.059 0.000 1.081 39 R CB 0.486 30.818 30.300 0.054 0.000 0.940 39 R HN 0.595 nan 8.270 nan 0.000 0.413 40 R N 2.159 122.708 120.500 0.081 0.000 2.096 40 R HA -0.278 4.063 4.340 0.002 0.000 0.240 40 R C 1.836 178.255 176.300 0.199 0.000 1.139 40 R CA 2.036 58.200 56.100 0.107 0.000 0.952 40 R CB -0.036 30.314 30.300 0.083 0.000 0.854 40 R HN 0.500 nan 8.270 nan 0.000 0.436 41 Q N -0.005 119.911 119.800 0.194 0.000 2.234 41 Q HA -0.101 4.239 4.340 0.002 0.000 0.206 41 Q C 1.564 177.726 176.000 0.270 0.000 0.980 41 Q CA 2.200 58.167 55.803 0.272 0.000 0.869 41 Q CB -0.270 28.551 28.738 0.138 0.000 0.912 41 Q HN 0.348 nan 8.270 nan 0.000 0.436 42 T N 0.079 114.739 114.554 0.176 0.000 2.881 42 T HA -0.147 4.204 4.350 0.002 0.000 0.270 42 T C 1.157 175.950 174.700 0.156 0.000 1.068 42 T CA 1.063 63.243 62.100 0.133 0.000 1.131 42 T CB -0.481 68.470 68.868 0.138 0.000 0.871 42 T HN 0.439 nan 8.240 nan 0.000 0.479 43 F N 1.149 121.090 119.950 -0.015 0.000 2.154 43 F HA -0.213 4.315 4.527 0.001 0.000 0.301 43 F C 1.539 177.180 175.800 -0.264 0.000 1.087 43 F CA 1.300 59.209 58.000 -0.152 0.000 1.274 43 F CB -0.363 38.380 39.000 -0.428 0.000 1.009 43 F HN 0.214 nan 8.300 nan 0.000 0.485 44 Y N -0.109 120.298 120.300 0.179 0.000 2.578 44 Y HA 0.012 4.563 4.550 0.001 0.000 0.297 44 Y C 1.794 177.572 175.900 -0.204 0.000 1.176 44 Y CA 0.847 58.965 58.100 0.030 0.000 1.315 44 Y CB -1.169 37.346 38.460 0.091 0.000 1.031 44 Y HN 0.165 nan 8.280 nan 0.000 0.524 45 N N -1.400 117.127 118.700 -0.289 0.000 2.512 45 N HA -0.129 4.612 4.740 0.002 0.000 0.183 45 N C 0.297 175.222 175.510 -0.974 0.000 1.073 45 N CA 0.975 53.625 53.050 -0.667 0.000 0.911 45 N CB -0.006 37.906 38.487 -0.959 0.000 0.964 45 N HN 0.334 nan 8.380 nan 0.000 0.447 46 Y N -1.864 118.110 120.300 -0.543 0.000 2.652 46 Y HA 0.337 4.887 4.550 0.001 0.000 0.274 46 Y C -0.418 174.682 175.900 -1.333 0.000 1.148 46 Y CA -0.354 57.129 58.100 -1.028 0.000 1.219 46 Y CB 0.661 38.296 38.460 -1.374 0.000 1.337 46 Y HN -0.184 nan 8.280 nan 0.000 0.490 47 F N -0.047 119.601 119.950 -0.503 0.000 2.601 47 F HA 0.372 4.900 4.527 0.002 0.000 0.309 47 F C 0.980 176.657 175.800 -0.204 0.000 1.089 47 F CA -1.387 56.321 58.000 -0.488 0.000 0.940 47 F CB 1.834 40.298 39.000 -0.894 0.000 1.273 47 F HN -0.273 nan 8.300 nan 0.000 0.450 48 Q N 1.059 121.000 119.800 0.235 0.000 2.269 48 Q HA 0.049 4.390 4.340 0.002 0.000 0.201 48 Q C -0.473 175.812 176.000 0.475 0.000 0.946 48 Q CA 1.080 57.096 55.803 0.355 0.000 0.877 48 Q CB 0.257 29.126 28.738 0.218 0.000 0.963 48 Q HN 0.868 nan 8.270 nan 0.000 0.472 49 N N -3.115 115.836 118.700 0.419 0.000 3.360 49 N HA -0.011 4.730 4.740 0.002 0.000 0.259 49 N C -0.521 175.105 175.510 0.194 0.000 1.486 49 N CA -0.488 52.741 53.050 0.299 0.000 0.874 49 N CB 0.258 38.849 38.487 0.175 0.000 1.481 49 N HN -0.246 nan 8.380 nan 0.000 0.500 50 Q N -0.043 119.770 119.800 0.022 0.000 2.224 50 Q HA 0.064 4.405 4.340 0.002 0.000 0.203 50 Q C 0.900 176.843 176.000 -0.094 0.000 0.970 50 Q CA 1.569 57.282 55.803 -0.151 0.000 0.865 50 Q CB -0.120 28.498 28.738 -0.199 0.000 0.922 50 Q HN 0.677 nan 8.270 nan 0.000 0.445 51 E N 0.621 120.844 120.200 0.039 0.000 2.072 51 E HA -0.181 4.170 4.350 0.002 0.000 0.191 51 E C 1.804 178.388 176.600 -0.027 0.000 0.985 51 E CA 0.926 57.347 56.400 0.035 0.000 0.801 51 E CB 0.026 29.776 29.700 0.082 0.000 0.750 51 E HN 0.421 nan 8.360 nan 0.000 0.452 52 E N 0.499 120.708 120.200 0.014 0.000 2.110 52 E HA -0.193 4.158 4.350 0.002 0.000 0.193 52 E C 2.144 178.685 176.600 -0.098 0.000 0.988 52 E CA 0.552 56.982 56.400 0.050 0.000 0.804 52 E CB -0.034 29.769 29.700 0.173 0.000 0.745 52 E HN 0.110 nan 8.360 nan 0.000 0.458 53 L N 1.082 122.059 121.223 -0.410 0.000 2.056 53 L HA -0.144 4.196 4.340 0.002 0.000 0.207 53 L C 2.069 178.673 176.870 -0.444 0.000 1.078 53 L CA 1.430 55.753 54.840 -0.861 0.000 0.749 53 L CB -0.400 41.078 42.059 -0.968 0.000 0.901 53 L HN 0.096 nan 8.230 nan 0.000 0.433 54 L N -1.167 119.818 121.223 -0.397 0.000 2.012 54 L HA -0.244 4.096 4.340 0.002 0.000 0.210 54 L C 2.527 178.906 176.870 -0.818 0.000 1.073 54 L CA 1.583 56.099 54.840 -0.541 0.000 0.748 54 L CB -0.712 41.068 42.059 -0.465 0.000 0.891 54 L HN 0.258 nan 8.230 nan 0.000 0.431 55 S N -1.158 114.311 115.700 -0.385 0.000 2.370 55 S HA -0.265 4.206 4.470 0.002 0.000 0.226 55 S C 1.498 176.079 174.600 -0.032 0.000 1.033 55 S CA 1.683 59.792 58.200 -0.152 0.000 1.011 55 S CB -0.468 62.751 63.200 0.032 0.000 0.852 55 S HN 0.539 nan 8.310 nan 0.000 0.457 56 W N 1.924 123.151 121.300 -0.122 0.000 2.358 56 W HA -0.024 4.637 4.660 0.001 0.000 0.303 56 W C 1.761 178.286 176.519 0.010 0.000 1.208 56 W CA 0.936 58.289 57.345 0.013 0.000 1.274 56 W CB -0.430 29.111 29.460 0.135 0.000 1.138 56 W HN 0.193 nan 8.180 nan 0.000 0.515 57 I N -0.188 120.393 120.570 0.020 0.000 2.163 57 I HA -0.363 3.808 4.170 0.002 0.000 0.243 57 I C 2.236 178.430 176.117 0.129 0.000 1.085 57 I CA 1.316 62.608 61.300 -0.012 0.000 1.347 57 I CB -0.696 37.341 38.000 0.061 0.000 1.044 57 I HN -0.094 nan 8.210 nan 0.000 0.408 58 F N 1.089 121.164 119.950 0.208 0.000 2.102 58 F HA -0.179 4.349 4.527 0.001 0.000 0.298 58 F C 2.564 178.610 175.800 0.410 0.000 1.105 58 F CA 1.191 59.426 58.000 0.391 0.000 1.239 58 F CB -1.163 37.800 39.000 -0.060 0.000 0.991 58 F HN 0.129 nan 8.300 nan 0.000 0.474 59 E N -0.196 120.188 120.200 0.307 0.000 2.072 59 E HA -0.217 4.133 4.350 0.002 0.000 0.191 59 E C 1.927 178.524 176.600 -0.004 0.000 0.985 59 E CA 1.260 57.790 56.400 0.217 0.000 0.801 59 E CB -0.325 29.415 29.700 0.066 0.000 0.750 59 E HN 0.370 nan 8.360 nan 0.000 0.452 60 N N 0.683 119.183 118.700 -0.333 0.000 2.135 60 N HA -0.149 4.592 4.740 0.002 0.000 0.186 60 N C 1.378 176.719 175.510 -0.282 0.000 1.027 60 N CA 1.525 54.275 53.050 -0.499 0.000 0.849 60 N CB 0.142 37.919 38.487 -1.183 0.000 1.002 60 N HN -0.042 nan 8.380 nan 0.000 0.425 61 D N -0.655 119.618 120.400 -0.211 0.000 2.123 61 D HA -0.060 4.581 4.640 0.002 0.000 0.200 61 D C 1.480 177.509 176.300 -0.452 0.000 0.976 61 D CA 0.902 54.690 54.000 -0.353 0.000 0.831 61 D CB -0.339 40.243 40.800 -0.363 0.000 0.974 61 D HN 0.303 nan 8.370 nan 0.000 0.469 62 F N 1.263 121.116 119.950 -0.161 0.000 2.186 62 F HA -0.040 4.488 4.527 0.002 0.000 0.299 62 F C 2.457 178.130 175.800 -0.212 0.000 1.090 62 F CA 0.937 58.816 58.000 -0.203 0.000 1.307 62 F CB -0.497 38.431 39.000 -0.121 0.000 1.019 62 F HN -0.086 nan 8.300 nan 0.000 0.489 63 A N -0.111 122.711 122.820 0.004 0.000 1.902 63 A HA -0.186 4.134 4.320 0.002 0.000 0.217 63 A C 2.133 179.654 177.584 -0.105 0.000 1.181 63 A CA 1.704 53.702 52.037 -0.065 0.000 0.623 63 A CB -0.690 18.274 19.000 -0.060 0.000 0.818 63 A HN 0.410 nan 8.150 nan 0.000 0.443 64 E N -0.359 119.755 120.200 -0.144 0.000 2.077 64 E HA -0.147 4.204 4.350 0.002 0.000 0.193 64 E C 1.933 178.444 176.600 -0.149 0.000 0.989 64 E CA 1.174 57.489 56.400 -0.142 0.000 0.800 64 E CB -0.247 29.355 29.700 -0.164 0.000 0.746 64 E HN 0.638 nan 8.360 nan 0.000 0.452 65 L N 0.241 121.336 121.223 -0.214 0.000 2.109 65 L HA -0.110 4.231 4.340 0.002 0.000 0.207 65 L C 2.271 179.066 176.870 -0.126 0.000 1.086 65 L CA 0.810 55.527 54.840 -0.206 0.000 0.760 65 L CB -0.075 41.782 42.059 -0.337 0.000 0.910 65 L HN 0.115 nan 8.230 nan 0.000 0.437 66 I N -0.970 119.529 120.570 -0.118 0.000 2.628 66 I HA -0.091 4.080 4.170 0.002 0.000 0.255 66 I C 1.442 177.518 176.117 -0.069 0.000 1.119 66 I CA 1.129 62.378 61.300 -0.085 0.000 1.448 66 I CB 0.059 37.992 38.000 -0.112 0.000 1.133 66 I HN 0.225 nan 8.210 nan 0.000 0.438 67 N N -0.927 117.724 118.700 -0.081 0.000 2.382 67 N HA -0.023 4.718 4.740 0.002 0.000 0.200 67 N C 0.225 175.703 175.510 -0.052 0.000 1.122 67 N CA -0.007 52.995 53.050 -0.079 0.000 0.870 67 N CB 0.619 39.041 38.487 -0.108 0.000 1.176 67 N HN -0.012 nan 8.380 nan 0.000 0.474 68 D N 1.368 121.737 120.400 -0.052 0.000 2.631 68 D HA 0.116 4.757 4.640 0.002 0.000 0.227 68 D C -1.048 175.242 176.300 -0.017 0.000 1.146 68 D CA -0.058 53.922 54.000 -0.034 0.000 1.009 68 D CB -0.717 40.057 40.800 -0.044 0.000 1.057 68 D HN 0.384 nan 8.370 nan 0.000 0.509 69 N N -1.961 116.739 118.700 0.001 0.000 3.116 69 N HA 0.187 4.928 4.740 0.002 0.000 0.244 69 N C -0.328 175.207 175.510 0.043 0.000 1.485 69 N CA -0.747 52.313 53.050 0.018 0.000 0.884 69 N CB 0.494 38.989 38.487 0.014 0.000 1.415 69 N HN -0.202 nan 8.380 nan 0.000 0.524 70 S N -1.782 113.952 115.700 0.055 0.000 2.556 70 S HA 0.167 4.637 4.470 0.002 0.000 0.216 70 S C -0.468 174.199 174.600 0.112 0.000 0.970 70 S CA -0.304 57.942 58.200 0.077 0.000 0.912 70 S CB -0.376 62.864 63.200 0.066 0.000 0.790 70 S HN 0.543 nan 8.310 nan 0.000 0.504 71 D N 1.311 121.775 120.400 0.107 0.000 2.389 71 D HA 0.083 4.724 4.640 0.002 0.000 0.247 71 D C 0.318 176.733 176.300 0.190 0.000 1.128 71 D CA -0.094 53.990 54.000 0.140 0.000 0.884 71 D CB 0.730 41.593 40.800 0.104 0.000 1.194 71 D HN 0.117 nan 8.370 nan 0.000 0.441 72 Y N 2.028 122.394 120.300 0.110 0.000 2.200 72 Y HA -0.186 4.365 4.550 0.002 0.000 0.290 72 Y C 0.502 176.522 175.900 0.200 0.000 1.137 72 Y CA 1.124 59.302 58.100 0.129 0.000 1.163 72 Y CB 0.196 38.720 38.460 0.107 0.000 0.988 72 Y HN 0.448 nan 8.280 nan 0.000 0.518 73 Y N 0.161 120.565 120.300 0.173 0.000 2.681 73 Y HA 0.447 4.998 4.550 0.002 0.000 0.347 73 Y C 0.532 176.469 175.900 0.062 0.000 1.029 73 Y CA -0.508 57.656 58.100 0.105 0.000 1.279 73 Y CB 1.002 39.544 38.460 0.137 0.000 1.096 73 Y HN 0.036 nan 8.280 nan 0.000 0.580 74 G N 3.957 112.666 108.800 -0.152 0.000 2.944 74 G HA2 -0.092 3.868 3.960 0.002 0.000 0.220 74 G HA3 -0.092 3.868 3.960 0.002 0.000 0.220 74 G C 1.172 175.989 174.900 -0.138 0.000 1.100 74 G CA 0.218 45.264 45.100 -0.091 0.000 0.780 74 G HN 0.840 nan 8.290 nan 0.000 0.539 75 W N 1.130 122.256 121.300 -0.291 0.000 2.374 75 W HA -0.060 4.601 4.660 0.002 0.000 0.288 75 W C 1.397 177.886 176.519 -0.050 0.000 1.218 75 W CA 0.846 58.097 57.345 -0.156 0.000 1.245 75 W CB -0.466 28.897 29.460 -0.161 0.000 1.126 75 W HN 0.288 nan 8.180 nan 0.000 0.545 76 Q N 0.837 120.151 119.800 -0.811 0.000 2.079 76 Q HA -0.156 4.185 4.340 0.002 0.000 0.200 76 Q C 2.085 178.055 176.000 -0.049 0.000 0.974 76 Q CA 1.572 57.018 55.803 -0.596 0.000 0.840 76 Q CB -0.343 27.954 28.738 -0.735 0.000 0.898 76 Q HN 0.276 nan 8.270 nan 0.000 0.430 77 N N 1.019 119.669 118.700 -0.083 0.000 2.188 77 N HA -0.140 4.601 4.740 0.002 0.000 0.184 77 N C 1.471 176.983 175.510 0.003 0.000 1.018 77 N CA 1.147 54.185 53.050 -0.020 0.000 0.858 77 N CB -0.063 38.411 38.487 -0.022 0.000 0.989 77 N HN 0.323 nan 8.380 nan 0.000 0.426 78 E N 0.591 120.811 120.200 0.034 0.000 2.077 78 E HA -0.131 4.220 4.350 0.002 0.000 0.193 78 E C 1.893 178.553 176.600 0.100 0.000 0.989 78 E CA 0.506 56.937 56.400 0.051 0.000 0.800 78 E CB -0.148 29.591 29.700 0.064 0.000 0.746 78 E HN 0.126 nan 8.360 nan 0.000 0.452 79 L N 0.919 122.276 121.223 0.224 0.000 2.012 79 L HA -0.165 4.176 4.340 0.002 0.000 0.210 79 L C 2.140 179.133 176.870 0.205 0.000 1.073 79 L CA 1.435 56.475 54.840 0.333 0.000 0.748 79 L CB -0.562 41.828 42.059 0.552 0.000 0.891 79 L HN 0.173 nan 8.230 nan 0.000 0.431 80 L N -0.687 120.532 121.223 -0.006 0.000 2.012 80 L HA -0.213 4.127 4.340 0.002 0.000 0.210 80 L C 2.324 179.102 176.870 -0.154 0.000 1.073 80 L CA 1.972 56.554 54.840 -0.430 0.000 0.748 80 L CB -0.701 40.927 42.059 -0.718 0.000 0.891 80 L HN 0.328 nan 8.230 nan 0.000 0.431 81 L N -1.360 119.819 121.223 -0.072 0.000 2.083 81 L HA -0.194 4.147 4.340 0.002 0.000 0.209 81 L C 2.502 179.385 176.870 0.021 0.000 1.083 81 L CA 0.849 55.671 54.840 -0.030 0.000 0.752 81 L CB -0.709 41.327 42.059 -0.039 0.000 0.899 81 L HN 0.364 nan 8.230 nan 0.000 0.433 82 L N 0.112 121.354 121.223 0.032 0.000 2.017 82 L HA -0.200 4.141 4.340 0.002 0.000 0.208 82 L C 2.363 179.357 176.870 0.208 0.000 1.073 82 L CA 1.731 56.611 54.840 0.066 0.000 0.745 82 L CB -0.441 41.630 42.059 0.020 0.000 0.894 82 L HN 0.090 nan 8.230 nan 0.000 0.432 83 L N -0.966 120.390 121.223 0.221 0.000 2.042 83 L HA -0.226 4.115 4.340 0.002 0.000 0.210 83 L C 2.775 179.741 176.870 0.160 0.000 1.076 83 L CA 1.374 56.356 54.840 0.237 0.000 0.749 83 L CB -0.596 41.586 42.059 0.205 0.000 0.893 83 L HN 0.243 nan 8.230 nan 0.000 0.432 84 R N -0.957 119.598 120.500 0.092 0.000 2.081 84 R HA -0.227 4.114 4.340 0.002 0.000 0.235 84 R C 2.344 178.706 176.300 0.104 0.000 1.131 84 R CA 1.893 58.035 56.100 0.069 0.000 0.960 84 R CB -0.554 29.760 30.300 0.024 0.000 0.856 84 R HN 0.319 nan 8.270 nan 0.000 0.436 85 Y N 1.500 121.802 120.300 0.003 0.000 2.181 85 Y HA -0.177 4.374 4.550 0.001 0.000 0.288 85 Y C 1.891 177.827 175.900 0.060 0.000 1.146 85 Y CA 1.460 59.555 58.100 -0.009 0.000 1.164 85 Y CB -0.264 38.142 38.460 -0.090 0.000 0.982 85 Y HN -0.058 nan 8.280 nan 0.000 0.515 86 L N -0.179 121.103 121.223 0.099 0.000 2.093 86 L HA -0.184 4.157 4.340 0.002 0.000 0.208 86 L C 2.078 178.999 176.870 0.086 0.000 1.085 86 L CA 1.325 56.217 54.840 0.087 0.000 0.755 86 L CB -0.584 41.652 42.059 0.294 0.000 0.904 86 L HN 0.179 nan 8.230 nan 0.000 0.435 87 D N -0.021 120.431 120.400 0.087 0.000 2.097 87 D HA -0.222 4.418 4.640 0.002 0.000 0.195 87 D C 2.041 178.354 176.300 0.022 0.000 0.989 87 D CA 1.219 55.260 54.000 0.068 0.000 0.827 87 D CB 0.035 40.874 40.800 0.065 0.000 0.966 87 D HN 0.356 nan 8.370 nan 0.000 0.456 88 E N 0.269 120.456 120.200 -0.021 0.000 2.077 88 E HA -0.116 4.235 4.350 0.002 0.000 0.193 88 E C 0.656 177.205 176.600 -0.084 0.000 0.989 88 E CA 0.832 57.201 56.400 -0.052 0.000 0.800 88 E CB 0.161 29.821 29.700 -0.067 0.000 0.746 88 E HN 0.115 nan 8.360 nan 0.000 0.452 89 N N 0.962 119.578 118.700 -0.139 0.000 2.376 89 N HA -0.033 4.708 4.740 0.002 0.000 0.249 89 N C 0.831 176.409 175.510 0.114 0.000 1.140 89 N CA -0.033 52.952 53.050 -0.109 0.000 0.870 89 N CB 0.678 38.959 38.487 -0.344 0.000 1.124 89 N HN 0.341 nan 8.380 nan 0.000 0.505 90 Q N 0.844 120.703 119.800 0.099 0.000 2.124 90 Q HA -0.067 4.274 4.340 0.002 0.000 0.202 90 Q C 1.692 177.775 176.000 0.137 0.000 0.977 90 Q CA 1.094 56.991 55.803 0.157 0.000 0.850 90 Q CB 0.170 28.973 28.738 0.107 0.000 0.901 90 Q HN 0.415 nan 8.270 nan 0.000 0.429 91 I N 0.198 120.813 120.570 0.076 0.000 2.252 91 I HA -0.229 3.942 4.170 0.002 0.000 0.245 91 I C 2.218 178.341 176.117 0.011 0.000 1.102 91 I CA 0.806 62.129 61.300 0.039 0.000 1.385 91 I CB -0.358 37.649 38.000 0.011 0.000 1.064 91 I HN 0.229 nan 8.210 nan 0.000 0.414 92 F N 1.403 121.245 119.950 -0.179 0.000 2.065 92 F HA -0.334 4.195 4.527 0.002 0.000 0.298 92 F C 2.309 177.866 175.800 -0.405 0.000 1.112 92 F CA 1.921 59.716 58.000 -0.341 0.000 1.212 92 F CB -0.520 38.199 39.000 -0.467 0.000 0.975 92 F HN -0.021 nan 8.300 nan 0.000 0.476 93 Y N 0.535 120.840 120.300 0.009 0.000 2.263 93 Y HA -0.160 4.391 4.550 0.001 0.000 0.292 93 Y C 2.587 178.397 175.900 -0.150 0.000 1.130 93 Y CA 1.534 59.518 58.100 -0.193 0.000 1.179 93 Y CB -0.974 37.471 38.460 -0.025 0.000 0.998 93 Y HN 0.181 nan 8.280 nan 0.000 0.532 94 Q N 0.374 120.254 119.800 0.134 0.000 2.077 94 Q HA -0.256 4.085 4.340 0.002 0.000 0.206 94 Q C 2.051 178.056 176.000 0.009 0.000 0.989 94 Q CA 1.904 57.789 55.803 0.137 0.000 0.853 94 Q CB -0.229 28.556 28.738 0.078 0.000 0.907 94 Q HN 0.480 nan 8.270 nan 0.000 0.418 95 K N 0.042 120.363 120.400 -0.132 0.000 2.057 95 K HA -0.125 4.196 4.320 0.002 0.000 0.207 95 K C 2.005 178.421 176.600 -0.308 0.000 1.049 95 K CA 0.940 57.109 56.287 -0.197 0.000 0.931 95 K CB -0.013 32.349 32.500 -0.230 0.000 0.714 95 K HN 0.155 nan 8.250 nan 0.000 0.440 96 I N 0.366 120.618 120.570 -0.530 0.000 2.315 96 I HA -0.197 3.974 4.170 0.002 0.000 0.248 96 I C 1.990 177.814 176.117 -0.489 0.000 1.117 96 I CA 1.435 62.329 61.300 -0.677 0.000 1.404 96 I CB -0.990 36.346 38.000 -1.106 0.000 1.071 96 I HN 0.022 nan 8.210 nan 0.000 0.419 97 F N 0.696 120.495 119.950 -0.252 0.000 2.269 97 F HA -0.138 4.390 4.527 0.001 0.000 0.301 97 F C 2.503 178.248 175.800 -0.091 0.000 1.082 97 F CA 0.907 58.840 58.000 -0.110 0.000 1.360 97 F CB -0.978 37.984 39.000 -0.065 0.000 1.041 97 F HN -0.147 nan 8.300 nan 0.000 0.512 98 V N -0.236 119.707 119.914 0.049 0.000 2.346 98 V HA -0.226 3.895 4.120 0.002 0.000 0.244 98 V C 2.198 178.274 176.094 -0.031 0.000 1.037 98 V CA 1.578 63.884 62.300 0.011 0.000 1.029 98 V CB -0.421 31.401 31.823 -0.001 0.000 0.663 98 V HN 0.212 nan 8.190 nan 0.000 0.454 99 I N -0.144 120.361 120.570 -0.109 0.000 2.500 99 I HA -0.038 4.133 4.170 0.002 0.000 0.252 99 I C 0.745 176.798 176.117 -0.107 0.000 1.142 99 I CA 1.068 62.283 61.300 -0.141 0.000 1.451 99 I CB 0.125 37.932 38.000 -0.322 0.000 1.093 99 I HN 0.267 nan 8.210 nan 0.000 0.430 100 D N 0.582 120.923 120.400 -0.099 0.000 2.440 100 D HA 0.105 4.746 4.640 0.002 0.000 0.252 100 D C 0.886 177.214 176.300 0.047 0.000 1.180 100 D CA -0.487 53.494 54.000 -0.031 0.000 0.894 100 D CB 0.975 41.747 40.800 -0.046 0.000 1.111 100 D HN 0.175 nan 8.370 nan 0.000 0.544 101 K N 2.179 122.614 120.400 0.058 0.000 2.280 101 K HA -0.057 4.264 4.320 0.002 0.000 0.202 101 K C 0.708 177.357 176.600 0.081 0.000 1.047 101 K CA 0.851 57.182 56.287 0.073 0.000 0.942 101 K CB 0.127 32.669 32.500 0.069 0.000 0.739 101 K HN 0.045 nan 8.250 nan 0.000 0.457 102 N N -0.087 118.685 118.700 0.120 0.000 2.353 102 N HA 0.006 4.747 4.740 0.002 0.000 0.185 102 N C 0.846 176.435 175.510 0.133 0.000 1.098 102 N CA 0.147 53.303 53.050 0.177 0.000 0.872 102 N CB -0.107 38.500 38.487 0.200 0.000 0.970 102 N HN 0.179 nan 8.380 nan 0.000 0.467 103 F N 2.270 122.184 119.950 -0.061 0.000 2.171 103 F HA -0.132 4.396 4.527 0.001 0.000 0.300 103 F C 2.303 178.099 175.800 -0.006 0.000 1.090 103 F CA 1.331 59.249 58.000 -0.136 0.000 1.293 103 F CB 0.030 38.798 39.000 -0.385 0.000 1.013 103 F HN 0.103 nan 8.300 nan 0.000 0.486 104 E N -0.982 119.206 120.200 -0.021 0.000 2.118 104 E HA -0.272 4.079 4.350 0.002 0.000 0.195 104 E C 2.125 178.655 176.600 -0.117 0.000 0.992 104 E CA 1.674 58.077 56.400 0.006 0.000 0.804 104 E CB -0.244 29.395 29.700 -0.102 0.000 0.741 104 E HN 0.536 nan 8.360 nan 0.000 0.458 105 H N -0.704 118.381 119.070 0.025 0.000 2.363 105 H HA -0.106 4.451 4.556 0.001 0.000 0.301 105 H C 1.970 177.244 175.328 -0.090 0.000 1.074 105 H CA 1.278 57.317 56.048 -0.015 0.000 1.354 105 H CB -0.759 29.010 29.762 0.011 0.000 1.397 105 H HN 0.282 nan 8.280 nan 0.000 0.516 106 F N 1.130 120.969 119.950 -0.185 0.000 2.126 106 F HA -0.245 4.282 4.527 0.001 0.000 0.299 106 F C 2.425 177.918 175.800 -0.512 0.000 1.096 106 F CA 1.001 58.792 58.000 -0.349 0.000 1.255 106 F CB -0.475 38.266 39.000 -0.432 0.000 0.997 106 F HN -0.031 nan 8.300 nan 0.000 0.479 107 F N 0.369 119.873 119.950 -0.744 0.000 2.134 107 F HA -0.158 4.370 4.527 0.001 0.000 0.299 107 F C 2.078 177.646 175.800 -0.386 0.000 1.097 107 F CA 1.575 59.134 58.000 -0.735 0.000 1.264 107 F CB -0.921 37.795 39.000 -0.473 0.000 1.001 107 F HN 0.090 nan 8.300 nan 0.000 0.479 108 L N 0.452 121.585 121.223 -0.151 0.000 2.046 108 L HA -0.179 4.162 4.340 0.002 0.000 0.208 108 L C 2.208 178.938 176.870 -0.234 0.000 1.077 108 L CA 1.818 56.596 54.840 -0.103 0.000 0.747 108 L CB -0.877 41.169 42.059 -0.021 0.000 0.896 108 L HN 0.220 nan 8.230 nan 0.000 0.432 109 I N -0.622 119.743 120.570 -0.341 0.000 2.264 109 I HA -0.299 3.872 4.170 0.002 0.000 0.248 109 I C 2.445 178.250 176.117 -0.519 0.000 1.111 109 I CA 0.802 61.868 61.300 -0.390 0.000 1.382 109 I CB -0.407 37.346 38.000 -0.412 0.000 1.060 109 I HN 0.394 nan 8.210 nan 0.000 0.418 110 Q N -0.166 119.154 119.800 -0.800 0.000 2.096 110 Q HA -0.229 4.112 4.340 0.002 0.000 0.204 110 Q C 1.981 177.574 176.000 -0.679 0.000 0.982 110 Q CA 1.916 57.197 55.803 -0.870 0.000 0.850 110 Q CB -0.717 27.228 28.738 -1.322 0.000 0.901 110 Q HN 0.622 nan 8.270 nan 0.000 0.422 111 W N 1.497 122.502 121.300 -0.492 0.000 2.388 111 W HA -0.098 4.562 4.660 0.001 0.000 0.294 111 W C 2.170 178.513 176.519 -0.293 0.000 1.212 111 W CA 0.640 57.765 57.345 -0.367 0.000 1.271 111 W CB -0.053 29.168 29.460 -0.398 0.000 1.126 111 W HN 0.264 nan 8.180 nan 0.000 0.535 112 E N 0.203 120.339 120.200 -0.107 0.000 2.110 112 E HA -0.206 4.145 4.350 0.002 0.000 0.193 112 E C 1.795 178.287 176.600 -0.179 0.000 0.988 112 E CA 1.154 57.466 56.400 -0.146 0.000 0.804 112 E CB -0.329 29.271 29.700 -0.165 0.000 0.745 112 E HN 0.265 nan 8.360 nan 0.000 0.458 113 N N 0.793 119.357 118.700 -0.227 0.000 2.142 113 N HA -0.128 4.613 4.740 0.002 0.000 0.186 113 N C 1.787 177.183 175.510 -0.188 0.000 1.023 113 N CA 0.539 53.454 53.050 -0.225 0.000 0.852 113 N CB -0.284 38.045 38.487 -0.263 0.000 0.998 113 N HN 0.090 nan 8.380 nan 0.000 0.424 114 L N 0.994 122.117 121.223 -0.166 0.000 2.017 114 L HA -0.055 4.285 4.340 0.002 0.000 0.208 114 L C 1.879 178.683 176.870 -0.110 0.000 1.073 114 L CA 1.427 56.213 54.840 -0.090 0.000 0.745 114 L CB -0.724 41.337 42.059 0.003 0.000 0.894 114 L HN 0.109 nan 8.230 nan 0.000 0.432 115 L N -0.474 120.674 121.223 -0.125 0.000 2.083 115 L HA -0.222 4.119 4.340 0.002 0.000 0.209 115 L C 2.299 179.021 176.870 -0.246 0.000 1.083 115 L CA 1.691 56.405 54.840 -0.210 0.000 0.752 115 L CB -1.505 40.437 42.059 -0.194 0.000 0.899 115 L HN 0.361 nan 8.230 nan 0.000 0.433 116 D N -0.151 120.122 120.400 -0.211 0.000 2.123 116 D HA -0.213 4.428 4.640 0.002 0.000 0.196 116 D C 2.135 178.337 176.300 -0.162 0.000 0.992 116 D CA 1.088 54.964 54.000 -0.207 0.000 0.833 116 D CB 0.103 40.781 40.800 -0.203 0.000 0.954 116 D HN 0.087 nan 8.370 nan 0.000 0.455 117 K N 0.833 121.143 120.400 -0.150 0.000 2.057 117 K HA -0.077 4.244 4.320 0.002 0.000 0.207 117 K C 1.907 178.493 176.600 -0.025 0.000 1.049 117 K CA 0.721 56.974 56.287 -0.057 0.000 0.931 117 K CB -0.521 31.948 32.500 -0.051 0.000 0.714 117 K HN -0.037 nan 8.250 nan 0.000 0.440 118 V N 1.310 121.080 119.914 -0.239 0.000 2.255 118 V HA -0.288 3.833 4.120 0.002 0.000 0.247 118 V C 2.319 178.215 176.094 -0.330 0.000 1.051 118 V CA 1.811 63.748 62.300 -0.605 0.000 1.018 118 V CB -0.485 30.757 31.823 -0.969 0.000 0.641 118 V HN 0.285 nan 8.190 nan 0.000 0.445 119 I N -0.670 119.730 120.570 -0.284 0.000 2.127 119 I HA -0.251 3.920 4.170 0.002 0.000 0.241 119 I C 2.371 178.475 176.117 -0.022 0.000 1.075 119 I CA 1.917 63.064 61.300 -0.255 0.000 1.334 119 I CB -1.236 36.490 38.000 -0.456 0.000 1.040 119 I HN 0.342 nan 8.210 nan 0.000 0.405 120 F N 2.450 122.317 119.950 -0.138 0.000 2.063 120 F HA -0.303 4.225 4.527 0.002 0.000 0.298 120 F C 2.252 178.048 175.800 -0.007 0.000 1.109 120 F CA 2.144 60.104 58.000 -0.067 0.000 1.212 120 F CB -0.393 38.555 39.000 -0.087 0.000 0.973 120 F HN 0.142 nan 8.300 nan 0.000 0.480 121 D N -0.575 119.890 120.400 0.108 0.000 2.149 121 D HA -0.134 4.507 4.640 0.002 0.000 0.201 121 D C 2.308 178.755 176.300 0.245 0.000 0.972 121 D CA 0.894 54.944 54.000 0.084 0.000 0.835 121 D CB -0.407 40.492 40.800 0.166 0.000 0.966 121 D HN 0.336 nan 8.370 nan 0.000 0.476 122 Q N 0.682 120.654 119.800 0.286 0.000 2.084 122 Q HA -0.109 4.232 4.340 0.002 0.000 0.202 122 Q C 1.907 178.126 176.000 0.364 0.000 0.978 122 Q CA 0.873 56.908 55.803 0.387 0.000 0.844 122 Q CB -0.221 28.652 28.738 0.226 0.000 0.898 122 Q HN 0.538 nan 8.270 nan 0.000 0.426 123 E N 0.392 120.738 120.200 0.243 0.000 2.338 123 E HA -0.135 4.216 4.350 0.002 0.000 0.197 123 E C 1.750 178.437 176.600 0.145 0.000 1.007 123 E CA 0.556 57.116 56.400 0.267 0.000 0.849 123 E CB 0.088 29.908 29.700 0.201 0.000 0.774 123 E HN 0.286 nan 8.360 nan 0.000 0.506 124 K N 0.666 121.090 120.400 0.041 0.000 2.167 124 K HA -0.085 4.236 4.320 0.002 0.000 0.203 124 K C 2.075 178.772 176.600 0.160 0.000 1.052 124 K CA 0.769 57.057 56.287 0.002 0.000 0.956 124 K CB 0.110 32.420 32.500 -0.316 0.000 0.735 124 K HN -0.104 nan 8.250 nan 0.000 0.451 125 K N -0.206 120.317 120.400 0.206 0.000 2.098 125 K HA 0.065 4.386 4.320 0.002 0.000 0.203 125 K C 0.511 177.175 176.600 0.105 0.000 1.051 125 K CA 0.580 56.965 56.287 0.164 0.000 0.957 125 K CB 0.426 33.004 32.500 0.131 0.000 0.738 125 K HN -0.071 nan 8.250 nan 0.000 0.447 126 S N -0.490 115.297 115.700 0.145 0.000 2.685 126 S HA 0.301 4.772 4.470 0.002 0.000 0.282 126 S C -1.978 172.547 174.600 -0.125 0.000 1.159 126 S CA -0.976 57.190 58.200 -0.058 0.000 0.833 126 S CB 1.401 64.471 63.200 -0.217 0.000 1.151 126 S HN 0.108 nan 8.310 nan 0.000 0.485 127 D N 0.893 121.080 120.400 -0.356 0.000 2.163 127 D HA 0.539 5.180 4.640 0.002 0.000 0.248 127 D C -1.363 174.509 176.300 -0.714 0.000 1.035 127 D CA 0.283 54.106 54.000 -0.295 0.000 0.872 127 D CB 0.996 41.701 40.800 -0.157 0.000 1.183 127 D HN 0.382 nan 8.370 nan 0.000 0.445 128 Y N -0.300 119.812 120.300 -0.313 0.000 2.545 128 Y HA 0.202 4.753 4.550 0.002 0.000 0.348 128 Y C 0.804 176.458 175.900 -0.409 0.000 1.002 128 Y CA -0.868 56.832 58.100 -0.668 0.000 1.039 128 Y CB 1.502 39.020 38.460 -1.571 0.000 1.271 128 Y HN 0.408 nan 8.280 nan 0.000 0.467 129 H N -2.156 116.870 119.070 -0.073 0.000 2.542 129 H HA 0.182 4.739 4.556 0.001 0.000 0.283 129 H C -0.822 174.642 175.328 0.227 0.000 1.059 129 H CA -1.331 54.761 56.048 0.074 0.000 1.162 129 H CB -0.583 29.216 29.762 0.062 0.000 1.539 129 H HN 0.483 nan 8.280 nan 0.000 0.543 130 W N 2.449 123.861 121.300 0.187 0.000 2.295 130 W HA 0.370 5.031 4.660 0.002 0.000 0.335 130 W C 0.216 176.769 176.519 0.057 0.000 1.351 130 W CA -1.136 56.253 57.345 0.073 0.000 1.273 130 W CB -0.351 28.897 29.460 -0.353 0.000 1.214 130 W HN 0.275 nan 8.180 nan 0.000 0.563 131 S N 1.691 117.574 115.700 0.305 0.000 2.624 131 S HA 0.051 4.522 4.470 0.002 0.000 0.263 131 S C 0.815 175.444 174.600 0.049 0.000 1.287 131 S CA 0.206 58.505 58.200 0.164 0.000 0.990 131 S CB 1.057 64.331 63.200 0.123 0.000 0.950 131 S HN 0.542 nan 8.310 nan 0.000 0.561 132 D N 0.123 120.533 120.400 0.017 0.000 2.123 132 D HA -0.098 4.543 4.640 0.002 0.000 0.196 132 D C 1.721 177.985 176.300 -0.059 0.000 0.992 132 D CA 1.078 55.051 54.000 -0.046 0.000 0.833 132 D CB -0.459 40.326 40.800 -0.024 0.000 0.954 132 D HN 0.478 nan 8.370 nan 0.000 0.455 133 L N 1.145 122.360 121.223 -0.014 0.000 2.046 133 L HA -0.146 4.195 4.340 0.002 0.000 0.208 133 L C 1.949 178.822 176.870 0.005 0.000 1.077 133 L CA 1.741 56.582 54.840 0.001 0.000 0.747 133 L CB -0.278 41.790 42.059 0.014 0.000 0.896 133 L HN -0.035 nan 8.230 nan 0.000 0.432 134 E N -0.692 119.503 120.200 -0.008 0.000 2.072 134 E HA -0.222 4.129 4.350 0.002 0.000 0.191 134 E C 2.168 178.649 176.600 -0.199 0.000 0.985 134 E CA 1.223 57.604 56.400 -0.031 0.000 0.801 134 E CB -0.078 29.644 29.700 0.038 0.000 0.750 134 E HN 0.457 nan 8.360 nan 0.000 0.452 135 K N 0.461 120.643 120.400 -0.363 0.000 2.063 135 K HA -0.146 4.175 4.320 0.002 0.000 0.208 135 K C 2.434 178.816 176.600 -0.363 0.000 1.048 135 K CA 1.292 57.213 56.287 -0.611 0.000 0.928 135 K CB -0.247 31.809 32.500 -0.739 0.000 0.713 135 K HN -0.036 nan 8.250 nan 0.000 0.442 136 S N 0.510 116.088 115.700 -0.204 0.000 2.368 136 S HA -0.182 4.289 4.470 0.002 0.000 0.225 136 S C 1.803 176.363 174.600 -0.067 0.000 1.030 136 S CA 1.095 59.219 58.200 -0.127 0.000 0.999 136 S CB -0.318 62.845 63.200 -0.063 0.000 0.844 136 S HN 0.338 nan 8.310 nan 0.000 0.459 137 F N 1.668 121.538 119.950 -0.133 0.000 2.102 137 F HA 0.033 4.560 4.527 0.001 0.000 0.298 137 F C 2.014 177.775 175.800 -0.066 0.000 1.105 137 F CA 1.662 59.622 58.000 -0.067 0.000 1.239 137 F CB -0.470 38.506 39.000 -0.039 0.000 0.991 137 F HN 0.295 nan 8.300 nan 0.000 0.474 138 I N -0.688 119.883 120.570 0.002 0.000 2.208 138 I HA -0.369 3.802 4.170 0.002 0.000 0.245 138 I C 2.205 178.222 176.117 -0.167 0.000 1.097 138 I CA 1.730 62.976 61.300 -0.091 0.000 1.363 138 I CB -0.422 37.478 38.000 -0.167 0.000 1.051 138 I HN 0.300 nan 8.210 nan 0.000 0.413 139 C N 0.733 119.898 119.300 -0.226 0.000 2.453 139 C HA -0.100 4.361 4.460 0.002 0.000 0.277 139 C C 2.776 177.654 174.990 -0.186 0.000 1.262 139 C CA 0.819 59.706 59.018 -0.219 0.000 1.718 139 C CB -1.351 26.245 27.740 -0.241 0.000 2.031 139 C HN 0.472 nan 8.230 nan 0.000 0.480 140 R N -0.927 119.450 120.500 -0.205 0.000 2.092 140 R HA -0.120 4.221 4.340 0.002 0.000 0.231 140 R C 2.181 178.339 176.300 -0.237 0.000 1.119 140 R CA 1.548 57.522 56.100 -0.209 0.000 0.970 140 R CB -0.538 29.639 30.300 -0.205 0.000 0.864 140 R HN 0.685 nan 8.270 nan 0.000 0.440 141 Y N 2.075 122.092 120.300 -0.472 0.000 2.089 141 Y HA -0.228 4.323 4.550 0.002 0.000 0.282 141 Y C 2.030 177.768 175.900 -0.270 0.000 1.139 141 Y CA 1.693 59.525 58.100 -0.447 0.000 1.123 141 Y CB -0.154 37.965 38.460 -0.568 0.000 0.980 141 Y HN 0.045 nan 8.280 nan 0.000 0.493 142 N N 0.176 118.881 118.700 0.008 0.000 2.188 142 N HA -0.150 4.590 4.740 0.002 0.000 0.184 142 N C 1.931 177.337 175.510 -0.173 0.000 1.018 142 N CA 1.126 54.139 53.050 -0.061 0.000 0.858 142 N CB -0.449 38.020 38.487 -0.030 0.000 0.989 142 N HN 0.491 nan 8.380 nan 0.000 0.426 143 A N 1.413 124.137 122.820 -0.160 0.000 1.908 143 A HA -0.034 4.287 4.320 0.002 0.000 0.218 143 A C 2.414 179.865 177.584 -0.223 0.000 1.181 143 A CA 1.884 53.834 52.037 -0.145 0.000 0.627 143 A CB -0.687 18.254 19.000 -0.097 0.000 0.818 143 A HN 0.327 nan 8.150 nan 0.000 0.445 144 A N -0.245 122.438 122.820 -0.229 0.000 1.898 144 A HA 0.192 4.513 4.320 0.002 0.000 0.216 144 A C 2.511 179.929 177.584 -0.278 0.000 1.181 144 A CA 2.043 53.939 52.037 -0.235 0.000 0.620 144 A CB -1.009 17.843 19.000 -0.246 0.000 0.819 144 A HN 1.026 nan 8.150 nan 0.000 0.442 145 A N 0.124 122.752 122.820 -0.320 0.000 1.858 145 A HA -0.096 4.225 4.320 0.002 0.000 0.216 145 A C 2.110 179.495 177.584 -0.332 0.000 1.190 145 A CA 1.624 53.480 52.037 -0.301 0.000 0.617 145 A CB -0.666 18.169 19.000 -0.277 0.000 0.827 145 A HN 0.492 nan 8.150 nan 0.000 0.443 146 I N -0.846 119.456 120.570 -0.446 0.000 2.315 146 I HA -0.260 3.911 4.170 0.002 0.000 0.248 146 I C 2.671 178.239 176.117 -0.914 0.000 1.117 146 I CA 1.027 61.901 61.300 -0.709 0.000 1.404 146 I CB -0.499 36.934 38.000 -0.944 0.000 1.071 146 I HN 0.567 nan 8.210 nan 0.000 0.419 147 C N 1.180 119.989 119.300 -0.818 0.000 2.413 147 C HA -0.174 4.287 4.460 0.002 0.000 0.276 147 C C 3.211 178.129 174.990 -0.119 0.000 1.236 147 C CA 1.244 59.968 59.018 -0.491 0.000 1.735 147 C CB -0.970 26.664 27.740 -0.177 0.000 2.031 147 C HN 0.565 nan 8.230 nan 0.000 0.474 148 A N 0.366 123.087 122.820 -0.164 0.000 1.898 148 A HA -0.012 4.309 4.320 0.002 0.000 0.216 148 A C 2.122 179.650 177.584 -0.094 0.000 1.181 148 A CA 1.755 53.729 52.037 -0.104 0.000 0.620 148 A CB -0.562 18.361 19.000 -0.128 0.000 0.819 148 A HN 0.572 nan 8.150 nan 0.000 0.442 149 I N 0.764 121.252 120.570 -0.136 0.000 2.252 149 I HA -0.180 3.990 4.170 0.002 0.000 0.245 149 I C 2.830 178.926 176.117 -0.036 0.000 1.102 149 I CA 2.263 63.504 61.300 -0.098 0.000 1.385 149 I CB -1.687 36.236 38.000 -0.129 0.000 1.064 149 I HN 0.575 nan 8.210 nan 0.000 0.414 150 T N -1.166 113.378 114.554 -0.017 0.000 2.857 150 T HA -0.174 4.177 4.350 0.002 0.000 0.266 150 T C 2.073 176.932 174.700 0.265 0.000 1.048 150 T CA 0.835 63.042 62.100 0.178 0.000 1.139 150 T CB -0.435 68.628 68.868 0.324 0.000 0.874 150 T HN 0.228 nan 8.240 nan 0.000 0.455 151 R N 1.391 122.053 120.500 0.269 0.000 2.096 151 R HA -0.176 4.165 4.340 0.002 0.000 0.240 151 R C 2.586 178.777 176.300 -0.183 0.000 1.139 151 R CA 2.039 58.089 56.100 -0.083 0.000 0.952 151 R CB -0.390 29.759 30.300 -0.252 0.000 0.854 151 R HN 0.688 nan 8.270 nan 0.000 0.436 152 E N -0.276 119.861 120.200 -0.105 0.000 2.077 152 E HA -0.157 4.194 4.350 0.002 0.000 0.193 152 E C 1.777 178.354 176.600 -0.038 0.000 0.989 152 E CA 1.641 57.985 56.400 -0.092 0.000 0.800 152 E CB 0.007 29.666 29.700 -0.069 0.000 0.746 152 E HN 0.324 nan 8.360 nan 0.000 0.452 153 S N 0.474 116.180 115.700 0.009 0.000 2.368 153 S HA -0.125 4.346 4.470 0.002 0.000 0.225 153 S C 1.941 176.579 174.600 0.063 0.000 1.030 153 S CA 1.041 59.266 58.200 0.042 0.000 0.999 153 S CB -0.203 63.041 63.200 0.072 0.000 0.844 153 S HN 0.287 nan 8.310 nan 0.000 0.459 154 I N 1.310 121.936 120.570 0.094 0.000 2.142 154 I HA -0.197 3.974 4.170 0.002 0.000 0.240 154 I C 2.028 178.196 176.117 0.086 0.000 1.078 154 I CA 1.306 62.688 61.300 0.138 0.000 1.343 154 I CB -0.348 37.802 38.000 0.250 0.000 1.046 154 I HN 0.250 nan 8.210 nan 0.000 0.405 155 I N 0.235 120.809 120.570 0.007 0.000 2.286 155 I HA -0.265 3.906 4.170 0.002 0.000 0.248 155 I C 2.413 178.531 176.117 0.002 0.000 1.115 155 I CA 1.373 62.665 61.300 -0.014 0.000 1.392 155 I CB -0.361 37.572 38.000 -0.111 0.000 1.065 155 I HN 0.182 nan 8.210 nan 0.000 0.418 156 R N 0.657 121.157 120.500 -0.000 0.000 2.275 156 R HA 0.101 4.442 4.340 0.002 0.000 0.199 156 R C 1.281 177.593 176.300 0.020 0.000 0.989 156 R CA 0.679 56.781 56.100 0.005 0.000 1.016 156 R CB 0.041 30.340 30.300 -0.002 0.000 0.918 156 R HN 0.475 nan 8.270 nan 0.000 0.473 157 G N 1.698 110.519 108.800 0.035 0.000 2.198 157 G HA2 -0.288 3.673 3.960 0.002 0.000 0.257 157 G HA3 -0.288 3.673 3.960 0.002 0.000 0.257 157 G C -0.587 174.336 174.900 0.040 0.000 1.042 157 G CA 0.070 45.194 45.100 0.040 0.000 0.791 157 G HN 0.408 nan 8.290 nan 0.000 0.502 158 N N -0.194 118.532 118.700 0.043 0.000 2.492 158 N HA 0.545 5.286 4.740 0.002 0.000 0.289 158 N C 0.285 175.830 175.510 0.059 0.000 1.133 158 N CA 0.027 53.103 53.050 0.043 0.000 0.961 158 N CB 1.215 39.722 38.487 0.035 0.000 1.186 158 N HN 0.230 nan 8.380 nan 0.000 0.493 159 S N 1.280 117.014 115.700 0.056 0.000 2.531 159 S HA 0.112 4.583 4.470 0.002 0.000 0.279 159 S C 0.899 175.549 174.600 0.084 0.000 1.305 159 S CA -0.516 57.724 58.200 0.067 0.000 1.058 159 S CB 0.275 63.509 63.200 0.057 0.000 0.899 159 S HN 0.418 nan 8.310 nan 0.000 0.493 160 L N 4.599 125.886 121.223 0.106 0.000 2.162 160 L HA 0.233 4.574 4.340 0.002 0.000 0.205 160 L C 2.527 179.479 176.870 0.136 0.000 1.086 160 L CA 1.457 56.377 54.840 0.133 0.000 0.778 160 L CB -0.787 41.382 42.059 0.183 0.000 0.928 160 L HN 0.869 nan 8.230 nan 0.000 0.446 161 E N 0.959 121.227 120.200 0.114 0.000 2.204 161 E HA -0.275 4.076 4.350 0.002 0.000 0.195 161 E C 2.044 178.726 176.600 0.138 0.000 0.990 161 E CA 1.112 57.577 56.400 0.109 0.000 0.821 161 E CB 0.042 29.774 29.700 0.053 0.000 0.750 161 E HN 0.557 nan 8.360 nan 0.000 0.477 162 K N 0.364 120.829 120.400 0.109 0.000 2.360 162 K HA -0.128 4.193 4.320 0.002 0.000 0.201 162 K C 1.623 178.290 176.600 0.112 0.000 1.046 162 K CA 1.218 57.565 56.287 0.100 0.000 0.945 162 K CB -0.131 32.411 32.500 0.071 0.000 0.750 162 K HN 0.240 nan 8.250 nan 0.000 0.464 163 L N 0.083 121.382 121.223 0.128 0.000 2.592 163 L HA 0.055 4.396 4.340 0.002 0.000 0.227 163 L C 2.029 178.988 176.870 0.149 0.000 1.127 163 L CA -0.147 54.759 54.840 0.110 0.000 0.884 163 L CB -0.389 41.720 42.059 0.084 0.000 1.065 163 L HN 0.121 nan 8.230 nan 0.000 0.457 164 Y N 1.762 122.100 120.300 0.063 0.000 2.114 164 Y HA -0.318 4.232 4.550 0.001 0.000 0.284 164 Y C 2.871 178.815 175.900 0.074 0.000 1.143 164 Y CA 1.633 59.780 58.100 0.078 0.000 1.135 164 Y CB -0.354 38.151 38.460 0.076 0.000 0.980 164 Y HN 0.270 nan 8.280 nan 0.000 0.499 165 S N -0.308 115.357 115.700 -0.058 0.000 2.382 165 S HA -0.270 4.201 4.470 0.002 0.000 0.228 165 S C 1.852 176.391 174.600 -0.102 0.000 1.027 165 S CA 1.523 59.628 58.200 -0.159 0.000 0.991 165 S CB -0.724 62.464 63.200 -0.021 0.000 0.823 165 S HN 0.695 nan 8.310 nan 0.000 0.469 166 Q N 0.700 120.482 119.800 -0.029 0.000 2.079 166 Q HA 0.092 4.433 4.340 0.002 0.000 0.200 166 Q C 2.267 178.262 176.000 -0.009 0.000 0.974 166 Q CA 1.526 57.324 55.803 -0.008 0.000 0.840 166 Q CB -0.415 28.329 28.738 0.011 0.000 0.898 166 Q HN 0.618 nan 8.270 nan 0.000 0.430 167 I N -0.124 120.439 120.570 -0.012 0.000 2.202 167 I HA -0.256 3.915 4.170 0.002 0.000 0.242 167 I C 2.197 178.336 176.117 0.037 0.000 1.091 167 I CA 0.814 62.121 61.300 0.011 0.000 1.368 167 I CB -0.297 37.724 38.000 0.035 0.000 1.058 167 I HN 0.024 nan 8.210 nan 0.000 0.410 168 V N 1.292 121.183 119.914 -0.038 0.000 2.332 168 V HA -0.330 3.791 4.120 0.002 0.000 0.248 168 V C 1.980 178.134 176.094 0.100 0.000 1.055 168 V CA 2.478 64.805 62.300 0.046 0.000 1.038 168 V CB -1.053 30.611 31.823 -0.264 0.000 0.651 168 V HN 0.492 nan 8.190 nan 0.000 0.450 169 N N -0.027 118.686 118.700 0.022 0.000 2.142 169 N HA -0.099 4.641 4.740 0.002 0.000 0.186 169 N C 1.829 177.383 175.510 0.074 0.000 1.023 169 N CA 1.105 54.183 53.050 0.047 0.000 0.852 169 N CB -0.193 38.305 38.487 0.017 0.000 0.998 169 N HN 0.379 nan 8.380 nan 0.000 0.424 170 L N 0.752 122.013 121.223 0.063 0.000 2.093 170 L HA -0.117 4.224 4.340 0.002 0.000 0.208 170 L C 2.105 179.030 176.870 0.090 0.000 1.085 170 L CA 0.800 55.682 54.840 0.069 0.000 0.755 170 L CB -0.382 41.709 42.059 0.054 0.000 0.904 170 L HN 0.225 nan 8.230 nan 0.000 0.435 171 L N -0.577 120.709 121.223 0.105 0.000 2.044 171 L HA -0.197 4.144 4.340 0.002 0.000 0.205 171 L C 2.506 179.466 176.870 0.150 0.000 1.075 171 L CA 1.079 55.972 54.840 0.088 0.000 0.747 171 L CB -0.375 41.704 42.059 0.034 0.000 0.903 171 L HN 0.229 nan 8.230 nan 0.000 0.435 172 L N -0.372 120.991 121.223 0.234 0.000 2.083 172 L HA -0.201 4.139 4.340 0.002 0.000 0.209 172 L C 2.848 179.826 176.870 0.180 0.000 1.083 172 L CA 1.090 56.084 54.840 0.257 0.000 0.752 172 L CB -0.698 41.514 42.059 0.254 0.000 0.899 172 L HN 0.248 nan 8.230 nan 0.000 0.433 173 A N -0.577 122.323 122.820 0.133 0.000 1.933 173 A HA -0.244 4.077 4.320 0.002 0.000 0.218 173 A C 2.235 179.883 177.584 0.108 0.000 1.175 173 A CA 1.545 53.642 52.037 0.099 0.000 0.628 173 A CB -0.376 18.668 19.000 0.073 0.000 0.814 173 A HN 0.475 nan 8.150 nan 0.000 0.444 174 Q N -0.751 119.129 119.800 0.134 0.000 2.083 174 Q HA -0.013 4.328 4.340 0.002 0.000 0.198 174 Q C 2.018 178.203 176.000 0.310 0.000 0.969 174 Q CA 1.266 57.175 55.803 0.178 0.000 0.838 174 Q CB -0.240 28.596 28.738 0.163 0.000 0.900 174 Q HN 0.725 nan 8.270 nan 0.000 0.436 175 I N 0.799 121.545 120.570 0.293 0.000 2.264 175 I HA -0.292 3.879 4.170 0.002 0.000 0.248 175 I C 2.338 178.664 176.117 0.349 0.000 1.111 175 I CA 1.057 62.580 61.300 0.372 0.000 1.382 175 I CB -0.104 38.062 38.000 0.276 0.000 1.060 175 I HN 0.078 nan 8.210 nan 0.000 0.418 176 K N 1.655 122.191 120.400 0.226 0.000 2.147 176 K HA -0.151 4.170 4.320 0.002 0.000 0.205 176 K C 1.917 178.538 176.600 0.035 0.000 1.049 176 K CA 1.284 57.652 56.287 0.134 0.000 0.936 176 K CB -0.356 32.196 32.500 0.087 0.000 0.722 176 K HN 0.544 nan 8.250 nan 0.000 0.446 177 I N -2.403 118.148 120.570 -0.032 0.000 3.001 177 I HA -0.029 4.142 4.170 0.002 0.000 0.268 177 I C 0.598 176.488 176.117 -0.377 0.000 1.267 177 I CA 0.921 62.088 61.300 -0.221 0.000 1.472 177 I CB -0.207 37.594 38.000 -0.331 0.000 1.089 177 I HN -0.079 nan 8.210 nan 0.000 0.468 178 F N 1.683 121.561 119.950 -0.119 0.000 2.727 178 F HA 0.298 4.826 4.527 0.001 0.000 0.302 178 F C 0.871 176.271 175.800 -0.667 0.000 1.097 178 F CA -0.320 57.399 58.000 -0.470 0.000 1.330 178 F CB -0.130 38.655 39.000 -0.359 0.000 1.084 178 F HN 0.034 nan 8.300 nan 0.000 0.578 179 E N 1.793 121.834 120.200 -0.267 0.000 2.159 179 E HA 0.488 4.839 4.350 0.002 0.000 0.272 179 E C 0.382 176.879 176.600 -0.171 0.000 1.138 179 E CA 0.267 56.429 56.400 -0.396 0.000 0.915 179 E CB -0.073 29.446 29.700 -0.302 0.000 1.028 179 E HN 0.440 nan 8.360 nan 0.000 0.423 180 S N 0.000 115.562 115.700 -0.230 0.000 2.498 180 S HA 0.000 4.471 4.470 0.002 0.000 0.327 180 S CA 0.000 nan 58.200 nan 0.000 1.107 180 S CB 0.000 nan 63.200 nan 0.000 0.593 180 S HN 0.000 nan 8.310 nan 0.000 0.517