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 3gor_1_D DATA FIRST_RESID 2 DATA SEQUENCE SRAKKWVQYF LSHRHVTXEL IHKIDEAHYD YKPTPTSXTA KQLATHXLFS DATA SEQUENCE FYNFANTAKH GDPSLFRQKI EEPETNLAKL AETYTEKTRQ LIESXSDDDF DATA SEQUENCE DRTLDLTAIF GTQXSTAQFL QLAXDHEIHH KGQLFVYVRG XGHTDLPLFV DATA SEQUENCE K 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 0.000 174.613 174.600 0.021 0.000 1.055 2 S CA 0.000 58.224 58.200 0.039 0.000 1.107 2 S CB 0.000 63.245 63.200 0.074 0.000 0.593 3 R N 0.912 121.415 120.500 0.006 0.000 2.062 3 R HA -0.023 4.316 4.340 -0.002 0.000 0.231 3 R C 2.631 178.906 176.300 -0.041 0.000 1.136 3 R CA 1.631 57.653 56.100 -0.131 0.000 0.948 3 R CB -1.080 29.009 30.300 -0.351 0.000 0.845 3 R HN 0.844 nan 8.270 nan 0.000 0.430 4 A N 1.705 124.626 122.820 0.169 0.000 1.884 4 A HA -0.271 4.048 4.320 -0.002 0.000 0.219 4 A C 2.104 179.848 177.584 0.267 0.000 1.197 4 A CA 1.879 54.148 52.037 0.387 0.000 0.637 4 A CB -0.492 18.734 19.000 0.376 0.000 0.827 4 A HN 0.242 nan 8.150 nan 0.000 0.450 5 K N -0.603 119.895 120.400 0.163 0.000 2.147 5 K HA -0.134 4.185 4.320 -0.002 0.000 0.205 5 K C 2.111 178.773 176.600 0.103 0.000 1.049 5 K CA 1.603 57.965 56.287 0.124 0.000 0.936 5 K CB -0.112 32.436 32.500 0.080 0.000 0.722 5 K HN 0.515 nan 8.250 nan 0.000 0.446 6 K N -0.761 119.666 120.400 0.046 0.000 2.025 6 K HA -0.152 4.167 4.320 -0.002 0.000 0.207 6 K C 1.854 178.464 176.600 0.018 0.000 1.049 6 K CA 1.616 57.877 56.287 -0.043 0.000 0.933 6 K CB -0.172 32.212 32.500 -0.192 0.000 0.714 6 K HN 0.215 nan 8.250 nan 0.000 0.438 7 W N 0.735 122.059 121.300 0.041 0.000 2.363 7 W HA -0.194 4.465 4.660 -0.001 0.000 0.296 7 W C 2.051 178.714 176.519 0.239 0.000 1.212 7 W CA 0.597 58.042 57.345 0.168 0.000 1.260 7 W CB -0.385 29.156 29.460 0.134 0.000 1.131 7 W HN -0.164 nan 8.180 nan 0.000 0.530 8 V N 0.114 120.273 119.914 0.409 0.000 2.343 8 V HA -0.358 3.761 4.120 -0.002 0.000 0.247 8 V C 2.244 178.502 176.094 0.273 0.000 1.051 8 V CA 2.337 64.835 62.300 0.330 0.000 1.036 8 V CB -0.984 30.978 31.823 0.232 0.000 0.654 8 V HN 0.308 nan 8.190 nan 0.000 0.451 9 Q N -0.961 118.957 119.800 0.196 0.000 2.124 9 Q HA -0.268 4.071 4.340 -0.002 0.000 0.202 9 Q C 2.285 178.379 176.000 0.157 0.000 0.977 9 Q CA 2.057 57.934 55.803 0.123 0.000 0.850 9 Q CB -0.341 28.443 28.738 0.076 0.000 0.901 9 Q HN 0.695 nan 8.270 nan 0.000 0.429 10 Y N 0.597 120.938 120.300 0.067 0.000 2.145 10 Y HA -0.238 4.312 4.550 -0.001 0.000 0.286 10 Y C 1.823 177.846 175.900 0.205 0.000 1.145 10 Y CA 1.464 59.616 58.100 0.087 0.000 1.148 10 Y CB -0.851 37.621 38.460 0.020 0.000 0.981 10 Y HN 0.311 nan 8.280 nan 0.000 0.507 11 F N -0.007 119.967 119.950 0.040 0.000 2.069 11 F HA -0.222 4.304 4.527 -0.002 0.000 0.298 11 F C 1.873 177.562 175.800 -0.185 0.000 1.113 11 F CA 1.563 59.495 58.000 -0.114 0.000 1.214 11 F CB -0.834 38.123 39.000 -0.073 0.000 0.978 11 F HN 0.062 nan 8.300 nan 0.000 0.474 12 L N 0.739 121.741 121.223 -0.369 0.000 2.141 12 L HA -0.155 4.184 4.340 -0.002 0.000 0.209 12 L C 2.870 179.399 176.870 -0.569 0.000 1.094 12 L CA 1.948 56.368 54.840 -0.700 0.000 0.763 12 L CB -1.771 39.995 42.059 -0.488 0.000 0.908 12 L HN 0.457 nan 8.230 nan 0.000 0.437 13 S N -2.172 113.358 115.700 -0.284 0.000 2.419 13 S HA -0.189 4.280 4.470 -0.002 0.000 0.233 13 S C 1.881 176.250 174.600 -0.386 0.000 1.016 13 S CA 1.019 59.068 58.200 -0.250 0.000 0.974 13 S CB -0.474 62.617 63.200 -0.182 0.000 0.786 13 S HN 0.526 nan 8.310 nan 0.000 0.492 14 H N 0.726 119.624 119.070 -0.287 0.000 2.406 14 H HA 0.277 4.831 4.556 -0.002 0.000 0.304 14 H C 2.448 177.602 175.328 -0.290 0.000 1.042 14 H CA 1.204 57.106 56.048 -0.242 0.000 1.360 14 H CB -0.228 29.400 29.762 -0.223 0.000 1.448 14 H HN 0.359 nan 8.280 nan 0.000 0.553 15 R N 1.156 121.395 120.500 -0.436 0.000 2.127 15 R HA -0.135 4.204 4.340 -0.002 0.000 0.238 15 R C 1.877 178.021 176.300 -0.260 0.000 1.134 15 R CA 1.328 57.119 56.100 -0.515 0.000 0.975 15 R CB -0.668 28.949 30.300 -1.140 0.000 0.865 15 R HN 0.330 nan 8.270 nan 0.000 0.447 16 H N -0.664 118.258 119.070 -0.245 0.000 2.353 16 H HA -0.032 4.523 4.556 -0.002 0.000 0.300 16 H C 1.961 177.227 175.328 -0.104 0.000 1.090 16 H CA 1.767 57.727 56.048 -0.147 0.000 1.327 16 H CB -0.320 29.366 29.762 -0.128 0.000 1.383 16 H HN 0.064 nan 8.280 nan 0.000 0.508 17 V N 0.649 120.581 119.914 0.029 0.000 2.358 17 V HA -0.184 3.935 4.120 -0.002 0.000 0.246 17 V C 1.387 177.455 176.094 -0.043 0.000 1.047 17 V CA 1.391 63.698 62.300 0.011 0.000 1.035 17 V CB -0.641 31.221 31.823 0.066 0.000 0.658 17 V HN 0.354 nan 8.190 nan 0.000 0.452 21 L N 1.544 122.671 121.223 -0.160 0.000 2.017 21 L HA -0.077 4.262 4.340 -0.002 0.000 0.208 21 L C 2.467 179.210 176.870 -0.212 0.000 1.073 21 L CA 1.406 56.094 54.840 -0.253 0.000 0.745 21 L CB -0.343 41.494 42.059 -0.371 0.000 0.894 21 L HN 0.274 nan 8.230 nan 0.000 0.432 22 I N -0.746 119.699 120.570 -0.208 0.000 2.264 22 I HA -0.343 3.826 4.170 -0.002 0.000 0.248 22 I C 2.310 178.300 176.117 -0.212 0.000 1.111 22 I CA 1.450 62.609 61.300 -0.235 0.000 1.382 22 I CB -0.383 37.437 38.000 -0.300 0.000 1.060 22 I HN 0.305 nan 8.210 nan 0.000 0.418 23 H N 0.477 119.493 119.070 -0.090 0.000 2.489 23 H HA -0.091 4.464 4.556 -0.002 0.000 0.293 23 H C 1.800 177.073 175.328 -0.092 0.000 1.066 23 H CA 0.935 56.944 56.048 -0.065 0.000 1.305 23 H CB 0.059 29.784 29.762 -0.062 0.000 1.386 23 H HN 0.232 nan 8.280 nan 0.000 0.551 24 K N 0.508 120.854 120.400 -0.090 0.000 2.486 24 K HA 0.078 4.396 4.320 -0.002 0.000 0.194 24 K C -0.144 176.323 176.600 -0.222 0.000 1.033 24 K CA 0.340 56.449 56.287 -0.297 0.000 1.004 24 K CB 0.526 32.650 32.500 -0.627 0.000 0.798 24 K HN 0.290 nan 8.250 nan 0.000 0.495 25 I N 3.659 124.199 120.570 -0.050 0.000 2.291 25 I HA 0.018 4.187 4.170 -0.002 0.000 0.290 25 I C 0.039 176.293 176.117 0.228 0.000 1.050 25 I CA -0.740 60.626 61.300 0.109 0.000 1.245 25 I CB 0.421 38.482 38.000 0.102 0.000 1.405 25 I HN 0.098 nan 8.210 nan 0.000 0.478 26 D N 6.166 126.707 120.400 0.233 0.000 2.354 26 D HA 0.070 4.709 4.640 -0.002 0.000 0.247 26 D C 0.701 176.965 176.300 -0.060 0.000 1.138 26 D CA -0.526 53.537 54.000 0.106 0.000 0.958 26 D CB 1.346 42.191 40.800 0.075 0.000 1.144 26 D HN 0.383 nan 8.370 nan 0.000 0.458 27 E N 0.499 120.455 120.200 -0.407 0.000 2.187 27 E HA -0.222 4.127 4.350 -0.002 0.000 0.199 27 E C 1.876 178.213 176.600 -0.438 0.000 1.004 27 E CA 1.448 57.298 56.400 -0.916 0.000 0.813 27 E CB -0.285 29.037 29.700 -0.629 0.000 0.736 27 E HN 0.667 nan 8.360 nan 0.000 0.468 28 A N 0.434 123.100 122.820 -0.255 0.000 2.019 28 A HA -0.166 4.153 4.320 -0.002 0.000 0.219 28 A C 1.373 178.820 177.584 -0.227 0.000 1.164 28 A CA 1.357 53.242 52.037 -0.254 0.000 0.644 28 A CB -0.519 18.278 19.000 -0.338 0.000 0.805 28 A HN 0.294 nan 8.150 nan 0.000 0.449 29 H N -3.388 115.735 119.070 0.088 0.000 2.594 29 H HA 0.189 4.744 4.556 -0.002 0.000 0.279 29 H C 1.036 176.551 175.328 0.313 0.000 1.042 29 H CA -0.299 55.861 56.048 0.185 0.000 1.177 29 H CB 0.205 30.044 29.762 0.128 0.000 1.524 29 H HN 0.427 nan 8.280 nan 0.000 0.537 30 Y N 1.587 121.982 120.300 0.158 0.000 2.181 30 Y HA -0.228 4.321 4.550 -0.002 0.000 0.284 30 Y C 1.617 177.600 175.900 0.138 0.000 1.179 30 Y CA 1.632 59.802 58.100 0.117 0.000 1.179 30 Y CB -0.308 38.187 38.460 0.058 0.000 0.973 30 Y HN 0.507 nan 8.280 nan 0.000 0.519 31 D N -2.552 118.030 120.400 0.304 0.000 2.368 31 D HA -0.047 4.592 4.640 -0.002 0.000 0.218 31 D C 0.126 176.545 176.300 0.197 0.000 1.112 31 D CA -0.490 53.630 54.000 0.200 0.000 0.834 31 D CB -1.412 39.468 40.800 0.133 0.000 0.953 31 D HN 0.245 nan 8.370 nan 0.000 0.505 32 Y N 2.435 122.831 120.300 0.161 0.000 2.702 32 Y HA 0.137 4.686 4.550 -0.002 0.000 0.336 32 Y C -0.090 175.825 175.900 0.024 0.000 1.235 32 Y CA 0.243 58.410 58.100 0.111 0.000 1.492 32 Y CB 0.494 39.046 38.460 0.152 0.000 1.308 32 Y HN -0.213 nan 8.280 nan 0.000 0.589 33 K N 7.139 126.999 120.400 -0.900 0.000 2.535 33 K HA 0.237 4.556 4.320 -0.002 0.000 0.250 33 K C -2.450 173.511 176.600 -1.066 0.000 0.948 33 K CA -1.781 54.048 56.287 -0.764 0.000 0.796 33 K CB 2.079 34.382 32.500 -0.329 0.000 1.216 33 K HN 0.320 nan 8.250 nan 0.000 0.432 34 P HA -0.157 nan 4.420 nan 0.000 0.218 34 P C 0.437 177.554 177.300 -0.305 0.000 1.149 34 P CA 1.216 64.004 63.100 -0.521 0.000 0.817 34 P CB 0.250 31.725 31.700 -0.375 0.000 0.785 35 T N -6.256 108.145 114.554 -0.254 0.000 2.901 35 T HA 0.468 4.817 4.350 -0.002 0.000 0.293 35 T C -2.484 172.139 174.700 -0.129 0.000 1.084 35 T CA -2.219 59.795 62.100 -0.142 0.000 1.008 35 T CB 1.742 70.567 68.868 -0.072 0.000 1.170 35 T HN -0.324 nan 8.240 nan 0.000 0.509 36 P HA 0.038 nan 4.420 nan 0.000 0.222 36 P C 1.237 178.511 177.300 -0.044 0.000 1.147 36 P CA 1.061 64.121 63.100 -0.066 0.000 0.790 36 P CB -0.070 31.603 31.700 -0.045 0.000 0.780 37 T N -5.758 108.777 114.554 -0.031 0.000 3.105 37 T HA 0.273 4.622 4.350 -0.002 0.000 0.253 37 T C 0.816 175.519 174.700 0.006 0.000 1.047 37 T CA -0.246 61.849 62.100 -0.009 0.000 0.944 37 T CB -0.391 68.478 68.868 0.002 0.000 1.016 37 T HN -0.171 nan 8.240 nan 0.000 0.544 41 A N 1.139 124.189 122.820 0.383 0.000 1.917 41 A HA -0.065 4.254 4.320 -0.002 0.000 0.219 41 A C 2.180 179.749 177.584 -0.026 0.000 1.182 41 A CA 2.361 54.551 52.037 0.255 0.000 0.633 41 A CB -0.924 18.288 19.000 0.353 0.000 0.819 41 A HN 0.962 nan 8.150 nan 0.000 0.448 42 K N -0.644 119.723 120.400 -0.055 0.000 2.057 42 K HA -0.192 4.127 4.320 -0.002 0.000 0.207 42 K C 2.251 178.736 176.600 -0.192 0.000 1.049 42 K CA 1.611 57.757 56.287 -0.236 0.000 0.931 42 K CB -0.194 32.143 32.500 -0.272 0.000 0.714 42 K HN 0.647 nan 8.250 nan 0.000 0.440 43 Q N 0.302 120.042 119.800 -0.100 0.000 2.084 43 Q HA -0.178 4.161 4.340 -0.002 0.000 0.202 43 Q C 2.091 178.010 176.000 -0.135 0.000 0.978 43 Q CA 1.313 57.058 55.803 -0.098 0.000 0.844 43 Q CB -0.120 28.591 28.738 -0.045 0.000 0.898 43 Q HN 0.229 nan 8.270 nan 0.000 0.426 44 L N 0.640 121.764 121.223 -0.164 0.000 1.994 44 L HA -0.105 4.234 4.340 -0.002 0.000 0.208 44 L C 2.148 178.865 176.870 -0.255 0.000 1.071 44 L CA 2.233 56.922 54.840 -0.252 0.000 0.745 44 L CB -1.015 40.796 42.059 -0.413 0.000 0.892 44 L HN 0.130 nan 8.230 nan 0.000 0.431 45 A N -1.799 120.860 122.820 -0.269 0.000 1.933 45 A HA -0.193 4.126 4.320 -0.002 0.000 0.218 45 A C 2.262 179.646 177.584 -0.332 0.000 1.175 45 A CA 2.269 54.138 52.037 -0.279 0.000 0.628 45 A CB -1.155 17.672 19.000 -0.287 0.000 0.814 45 A HN 0.526 nan 8.150 nan 0.000 0.444 46 T N -1.116 113.211 114.554 -0.379 0.000 2.777 46 T HA -0.029 4.320 4.350 -0.002 0.000 0.266 46 T C 1.188 175.544 174.700 -0.572 0.000 1.040 46 T CA 1.296 63.025 62.100 -0.618 0.000 1.141 46 T CB -0.413 68.137 68.868 -0.531 0.000 0.868 46 T HN 0.783 nan 8.240 nan 0.000 0.444 50 F N 1.891 121.843 119.950 0.005 0.000 2.163 50 F HA -0.078 4.447 4.527 -0.002 0.000 0.297 50 F C 2.932 178.844 175.800 0.188 0.000 1.094 50 F CA 1.561 59.593 58.000 0.055 0.000 1.290 50 F CB -1.130 37.834 39.000 -0.059 0.000 1.017 50 F HN 0.205 nan 8.300 nan 0.000 0.483 51 S N 0.145 116.023 115.700 0.297 0.000 2.359 51 S HA -0.269 4.200 4.470 -0.002 0.000 0.224 51 S C 2.099 176.985 174.600 0.476 0.000 1.035 51 S CA 1.137 59.493 58.200 0.261 0.000 1.018 51 S CB -1.460 61.863 63.200 0.205 0.000 0.876 51 S HN 0.206 nan 8.310 nan 0.000 0.448 52 F N 1.605 121.793 119.950 0.396 0.000 2.146 52 F HA 0.020 4.546 4.527 -0.002 0.000 0.298 52 F C 2.316 178.325 175.800 0.348 0.000 1.096 52 F CA 0.806 59.040 58.000 0.390 0.000 1.275 52 F CB -1.046 38.133 39.000 0.299 0.000 1.008 52 F HN 0.277 nan 8.300 nan 0.000 0.480 53 Y N 1.363 121.992 120.300 0.548 0.000 2.102 53 Y HA -0.362 4.187 4.550 -0.002 0.000 0.280 53 Y C 2.283 178.363 175.900 0.299 0.000 1.178 53 Y CA 2.341 60.684 58.100 0.404 0.000 1.146 53 Y CB -0.857 37.888 38.460 0.475 0.000 0.968 53 Y HN 0.036 nan 8.280 nan 0.000 0.504 54 N N -0.268 118.573 118.700 0.235 0.000 2.166 54 N HA -0.181 4.558 4.740 -0.002 0.000 0.186 54 N C 1.713 177.310 175.510 0.145 0.000 1.019 54 N CA 1.633 54.698 53.050 0.025 0.000 0.856 54 N CB -0.845 37.530 38.487 -0.187 0.000 0.993 54 N HN 0.380 nan 8.380 nan 0.000 0.426 55 F N 1.336 121.392 119.950 0.178 0.000 2.075 55 F HA -0.130 4.396 4.527 -0.002 0.000 0.297 55 F C 2.402 178.257 175.800 0.091 0.000 1.113 55 F CA 1.367 59.438 58.000 0.117 0.000 1.218 55 F CB -0.664 38.080 39.000 -0.427 0.000 0.984 55 F HN 0.022 nan 8.300 nan 0.000 0.472 56 A N -0.162 122.778 122.820 0.199 0.000 1.877 56 A HA -0.251 4.068 4.320 -0.002 0.000 0.216 56 A C 2.025 179.579 177.584 -0.049 0.000 1.186 56 A CA 2.029 54.102 52.037 0.060 0.000 0.620 56 A CB -1.105 17.924 19.000 0.049 0.000 0.822 56 A HN 0.419 nan 8.150 nan 0.000 0.443 57 N N -0.350 118.251 118.700 -0.164 0.000 2.036 57 N HA -0.141 4.598 4.740 -0.002 0.000 0.195 57 N C 1.725 177.250 175.510 0.024 0.000 1.037 57 N CA 2.416 55.365 53.050 -0.169 0.000 0.855 57 N CB -0.592 37.682 38.487 -0.355 0.000 1.033 57 N HN 0.428 nan 8.380 nan 0.000 0.423 58 T N -0.117 114.496 114.554 0.098 0.000 2.746 58 T HA -0.043 4.306 4.350 -0.002 0.000 0.267 58 T C 1.822 176.531 174.700 0.015 0.000 1.039 58 T CA 1.389 63.552 62.100 0.105 0.000 1.142 58 T CB -0.573 68.421 68.868 0.210 0.000 0.866 58 T HN 0.423 nan 8.240 nan 0.000 0.444 59 A N 1.767 124.638 122.820 0.085 0.000 1.873 59 A HA -0.091 4.228 4.320 -0.002 0.000 0.215 59 A C 2.286 179.760 177.584 -0.184 0.000 1.186 59 A CA 1.426 53.446 52.037 -0.028 0.000 0.616 59 A CB -0.471 18.561 19.000 0.053 0.000 0.823 59 A HN 0.245 nan 8.150 nan 0.000 0.442 60 K N -0.367 119.898 120.400 -0.225 0.000 2.032 60 K HA -0.189 4.130 4.320 -0.002 0.000 0.209 60 K C 1.239 177.600 176.600 -0.398 0.000 1.048 60 K CA 2.010 58.071 56.287 -0.377 0.000 0.927 60 K CB -0.337 31.871 32.500 -0.486 0.000 0.712 60 K HN 0.739 nan 8.250 nan 0.000 0.441 61 H N -1.531 117.476 119.070 -0.105 0.000 2.529 61 H HA 0.191 4.746 4.556 -0.001 0.000 0.277 61 H C 0.800 176.068 175.328 -0.100 0.000 1.004 61 H CA 0.347 56.341 56.048 -0.090 0.000 1.167 61 H CB 0.464 30.184 29.762 -0.070 0.000 1.445 61 H HN 0.488 nan 8.280 nan 0.000 0.554 62 G N 1.567 110.333 108.800 -0.057 0.000 2.337 62 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.290 62 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.290 62 G C -0.306 174.544 174.900 -0.084 0.000 1.003 62 G CA 0.851 45.890 45.100 -0.101 0.000 0.825 62 G HN 0.476 nan 8.290 nan 0.000 0.509 63 D N -0.689 119.682 120.400 -0.048 0.000 2.461 63 D HA 0.483 5.122 4.640 -0.002 0.000 0.240 63 D C -0.960 175.306 176.300 -0.056 0.000 1.094 63 D CA -2.403 51.571 54.000 -0.044 0.000 0.868 63 D CB 1.426 42.218 40.800 -0.013 0.000 1.062 63 D HN 0.045 nan 8.370 nan 0.000 0.530 64 P HA -0.132 nan 4.420 nan 0.000 0.219 64 P C 1.366 178.669 177.300 0.004 0.000 1.146 64 P CA 0.936 63.980 63.100 -0.092 0.000 0.808 64 P CB 0.229 31.859 31.700 -0.117 0.000 0.779 65 S N -0.456 115.242 115.700 -0.002 0.000 2.399 65 S HA -0.127 4.342 4.470 -0.002 0.000 0.231 65 S C 1.902 176.523 174.600 0.035 0.000 1.022 65 S CA 0.994 59.202 58.200 0.013 0.000 0.983 65 S CB -1.697 61.497 63.200 -0.010 0.000 0.803 65 S HN 0.099 nan 8.310 nan 0.000 0.480 66 L N -0.228 121.017 121.223 0.037 0.000 2.187 66 L HA -0.048 4.291 4.340 -0.002 0.000 0.213 66 L C 2.430 179.346 176.870 0.077 0.000 1.100 66 L CA 1.383 56.249 54.840 0.043 0.000 0.765 66 L CB -0.753 41.332 42.059 0.043 0.000 0.904 66 L HN 0.274 nan 8.230 nan 0.000 0.437 67 F N 1.071 120.995 119.950 -0.042 0.000 2.095 67 F HA -0.192 4.334 4.527 -0.001 0.000 0.298 67 F C 2.321 178.088 175.800 -0.055 0.000 1.104 67 F CA 1.633 59.601 58.000 -0.054 0.000 1.232 67 F CB -0.061 38.907 39.000 -0.053 0.000 0.987 67 F HN -0.104 nan 8.300 nan 0.000 0.475 68 R N 0.569 121.013 120.500 -0.093 0.000 2.515 68 R HA 0.063 4.402 4.340 -0.002 0.000 0.294 68 R C 0.180 176.420 176.300 -0.100 0.000 1.021 68 R CA -0.220 55.772 56.100 -0.180 0.000 1.081 68 R CB -0.214 30.038 30.300 -0.080 0.000 1.263 68 R HN 0.405 nan 8.270 nan 0.000 0.557 69 Q N 2.521 122.280 119.800 -0.069 0.000 2.255 69 Q HA -0.028 4.311 4.340 -0.002 0.000 0.280 69 Q C -0.368 175.602 176.000 -0.050 0.000 1.068 69 Q CA 0.430 56.210 55.803 -0.038 0.000 0.911 69 Q CB 0.692 29.426 28.738 -0.007 0.000 1.157 69 Q HN -0.054 nan 8.270 nan 0.000 0.380 70 K N 5.348 125.719 120.400 -0.049 0.000 2.412 70 K HA 0.110 4.429 4.320 -0.002 0.000 0.281 70 K C -0.785 175.757 176.600 -0.095 0.000 1.027 70 K CA -0.174 56.075 56.287 -0.063 0.000 0.989 70 K CB 0.412 32.884 32.500 -0.046 0.000 0.935 70 K HN 0.663 nan 8.250 nan 0.000 0.475 71 I N 4.008 124.470 120.570 -0.181 0.000 2.315 71 I HA 0.108 4.277 4.170 -0.002 0.000 0.291 71 I C 0.010 175.927 176.117 -0.333 0.000 1.006 71 I CA -0.317 60.779 61.300 -0.339 0.000 1.265 71 I CB 1.326 38.879 38.000 -0.746 0.000 1.387 71 I HN 0.649 nan 8.210 nan 0.000 0.475 72 E N 5.678 125.753 120.200 -0.208 0.000 2.113 72 E HA 0.341 4.690 4.350 -0.002 0.000 0.273 72 E C -1.036 175.501 176.600 -0.105 0.000 0.924 72 E CA -0.517 55.809 56.400 -0.124 0.000 0.764 72 E CB 1.086 30.749 29.700 -0.061 0.000 1.104 72 E HN 0.413 nan 8.360 nan 0.000 0.406 73 E N 4.213 124.373 120.200 -0.067 0.000 2.263 73 E HA 0.322 4.671 4.350 -0.002 0.000 0.268 73 E C -2.178 174.457 176.600 0.058 0.000 0.884 73 E CA -1.891 54.515 56.400 0.010 0.000 0.766 73 E CB 1.436 31.157 29.700 0.034 0.000 1.196 73 E HN 0.330 nan 8.360 nan 0.000 0.416 74 P HA 0.060 nan 4.420 nan 0.000 0.241 74 P C 0.742 178.080 177.300 0.062 0.000 1.191 74 P CA 0.078 63.209 63.100 0.051 0.000 0.771 74 P CB 0.555 32.279 31.700 0.040 0.000 0.929 75 E N 0.397 120.645 120.200 0.079 0.000 2.086 75 E HA -0.232 4.117 4.350 -0.002 0.000 0.200 75 E C 1.085 177.729 176.600 0.073 0.000 1.012 75 E CA 2.347 58.795 56.400 0.079 0.000 0.812 75 E CB -0.852 28.907 29.700 0.097 0.000 0.743 75 E HN 0.151 nan 8.360 nan 0.000 0.453 76 T N -1.186 113.409 114.554 0.069 0.000 13.029 76 T HA -0.314 4.035 4.350 -0.002 0.000 0.417 76 T C 0.113 174.894 174.700 0.136 0.000 1.457 76 T CA 1.333 63.488 62.100 0.091 0.000 2.388 76 T CB -1.572 67.353 68.868 0.094 0.000 2.799 76 T HN 0.458 nan 8.240 nan 0.000 0.661 77 N N 2.543 121.320 118.700 0.128 0.000 2.416 77 N HA 0.143 4.882 4.740 -0.002 0.000 0.265 77 N C 1.288 176.845 175.510 0.078 0.000 1.195 77 N CA 0.170 53.317 53.050 0.161 0.000 0.943 77 N CB 0.388 38.946 38.487 0.119 0.000 1.115 77 N HN 0.562 nan 8.380 nan 0.000 0.481 78 L N 3.697 124.940 121.223 0.033 0.000 1.971 78 L HA -0.286 4.052 4.340 -0.002 0.000 0.215 78 L C 2.242 179.049 176.870 -0.105 0.000 1.072 78 L CA 1.966 56.714 54.840 -0.153 0.000 0.758 78 L CB -0.552 41.307 42.059 -0.334 0.000 0.889 78 L HN 0.686 nan 8.230 nan 0.000 0.433 79 A N -0.263 122.519 122.820 -0.063 0.000 1.892 79 A HA -0.320 3.999 4.320 -0.002 0.000 0.218 79 A C 2.330 179.905 177.584 -0.015 0.000 1.188 79 A CA 2.368 54.333 52.037 -0.120 0.000 0.631 79 A CB -0.553 18.431 19.000 -0.027 0.000 0.822 79 A HN 0.417 nan 8.150 nan 0.000 0.447 80 K N -0.987 119.438 120.400 0.042 0.000 2.057 80 K HA -0.103 4.216 4.320 -0.002 0.000 0.206 80 K C 1.902 178.549 176.600 0.078 0.000 1.050 80 K CA 1.363 57.692 56.287 0.069 0.000 0.935 80 K CB -0.306 32.239 32.500 0.075 0.000 0.715 80 K HN 0.297 nan 8.250 nan 0.000 0.439 81 L N 1.078 122.336 121.223 0.058 0.000 2.042 81 L HA -0.166 4.173 4.340 -0.002 0.000 0.210 81 L C 2.196 179.125 176.870 0.099 0.000 1.076 81 L CA 2.134 57.025 54.840 0.085 0.000 0.749 81 L CB -0.755 41.290 42.059 -0.022 0.000 0.893 81 L HN 0.284 nan 8.230 nan 0.000 0.432 82 A N -0.676 122.144 122.820 0.001 0.000 1.858 82 A HA -0.218 4.101 4.320 -0.002 0.000 0.216 82 A C 2.095 179.727 177.584 0.081 0.000 1.190 82 A CA 1.837 53.870 52.037 -0.005 0.000 0.617 82 A CB -0.637 18.294 19.000 -0.114 0.000 0.827 82 A HN 0.622 nan 8.150 nan 0.000 0.443 83 E N -0.643 119.605 120.200 0.079 0.000 2.110 83 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 83 E C 2.053 178.725 176.600 0.121 0.000 0.988 83 E CA 1.559 58.022 56.400 0.105 0.000 0.804 83 E CB -0.665 29.097 29.700 0.103 0.000 0.745 83 E HN 0.576 nan 8.360 nan 0.000 0.458 84 T N 0.764 115.401 114.554 0.139 0.000 2.652 84 T HA -0.171 4.178 4.350 -0.002 0.000 0.267 84 T C 1.719 176.465 174.700 0.076 0.000 1.039 84 T CA 1.351 63.519 62.100 0.113 0.000 1.153 84 T CB -0.452 68.515 68.868 0.165 0.000 0.863 84 T HN 0.238 nan 8.240 nan 0.000 0.428 85 Y N 1.016 121.359 120.300 0.073 0.000 2.395 85 Y HA -0.054 4.495 4.550 -0.002 0.000 0.293 85 Y C 2.956 178.954 175.900 0.165 0.000 1.123 85 Y CA 0.731 58.894 58.100 0.104 0.000 1.227 85 Y CB -0.361 38.185 38.460 0.144 0.000 1.012 85 Y HN 0.163 nan 8.280 nan 0.000 0.552 86 T N -0.507 114.204 114.554 0.261 0.000 2.821 86 T HA -0.195 4.154 4.350 -0.002 0.000 0.267 86 T C 1.695 176.526 174.700 0.218 0.000 1.046 86 T CA 1.636 63.888 62.100 0.253 0.000 1.139 86 T CB -0.123 68.843 68.868 0.164 0.000 0.871 86 T HN 0.232 nan 8.240 nan 0.000 0.454 87 E N 1.334 121.619 120.200 0.143 0.000 2.072 87 E HA -0.036 4.313 4.350 -0.002 0.000 0.190 87 E C 2.100 178.749 176.600 0.081 0.000 0.982 87 E CA 1.338 57.801 56.400 0.105 0.000 0.803 87 E CB -0.072 29.671 29.700 0.072 0.000 0.755 87 E HN 0.354 nan 8.360 nan 0.000 0.453 88 K N -0.640 119.787 120.400 0.046 0.000 2.057 88 K HA -0.080 4.239 4.320 -0.002 0.000 0.207 88 K C 2.187 178.873 176.600 0.144 0.000 1.049 88 K CA 1.764 58.087 56.287 0.059 0.000 0.931 88 K CB -0.223 32.232 32.500 -0.074 0.000 0.714 88 K HN 0.132 nan 8.250 nan 0.000 0.440 89 T N 0.701 115.360 114.554 0.175 0.000 2.777 89 T HA -0.142 4.207 4.350 -0.002 0.000 0.266 89 T C 1.810 176.446 174.700 -0.107 0.000 1.040 89 T CA 1.038 63.174 62.100 0.060 0.000 1.141 89 T CB -0.129 68.733 68.868 -0.011 0.000 0.868 89 T HN 0.248 nan 8.240 nan 0.000 0.444 90 R N 0.860 121.359 120.500 -0.001 0.000 2.083 90 R HA -0.139 4.200 4.340 -0.002 0.000 0.237 90 R C 2.506 178.826 176.300 0.034 0.000 1.137 90 R CA 1.645 57.771 56.100 0.044 0.000 0.951 90 R CB -0.186 30.215 30.300 0.167 0.000 0.851 90 R HN 0.484 nan 8.270 nan 0.000 0.434 91 Q N 0.114 119.941 119.800 0.044 0.000 2.079 91 Q HA -0.126 4.213 4.340 -0.002 0.000 0.200 91 Q C 2.314 178.319 176.000 0.008 0.000 0.974 91 Q CA 1.406 57.231 55.803 0.036 0.000 0.840 91 Q CB -0.030 28.732 28.738 0.041 0.000 0.898 91 Q HN 0.365 nan 8.270 nan 0.000 0.430 92 L N 0.218 121.434 121.223 -0.012 0.000 1.989 92 L HA -0.260 4.079 4.340 -0.002 0.000 0.211 92 L C 2.285 179.108 176.870 -0.079 0.000 1.071 92 L CA 1.290 56.090 54.840 -0.067 0.000 0.749 92 L CB -0.405 41.598 42.059 -0.093 0.000 0.890 92 L HN 0.274 nan 8.230 nan 0.000 0.431 93 I N -0.742 119.796 120.570 -0.054 0.000 2.226 93 I HA -0.287 3.882 4.170 -0.002 0.000 0.245 93 I C 2.558 178.722 176.117 0.078 0.000 1.100 93 I CA 1.272 62.571 61.300 -0.001 0.000 1.374 93 I CB -0.325 37.689 38.000 0.023 0.000 1.057 93 I HN 0.315 nan 8.210 nan 0.000 0.413 94 E N 0.810 121.054 120.200 0.073 0.000 2.268 94 E HA -0.128 4.221 4.350 -0.002 0.000 0.195 94 E C 1.193 177.836 176.600 0.073 0.000 0.995 94 E CA 0.717 57.177 56.400 0.100 0.000 0.836 94 E CB 0.184 29.935 29.700 0.085 0.000 0.763 94 E HN 0.554 nan 8.360 nan 0.000 0.491 98 D N 0.546 121.088 120.400 0.236 0.000 2.277 98 D HA 0.105 4.744 4.640 -0.002 0.000 0.208 98 D C 0.862 177.332 176.300 0.284 0.000 0.962 98 D CA 0.989 55.195 54.000 0.343 0.000 0.865 98 D CB -0.217 40.698 40.800 0.192 0.000 0.939 98 D HN 0.549 nan 8.370 nan 0.000 0.510 99 D N 0.295 120.782 120.400 0.144 0.000 2.234 99 D HA -0.081 4.558 4.640 -0.002 0.000 0.205 99 D C 1.322 177.646 176.300 0.041 0.000 0.962 99 D CA 0.569 54.621 54.000 0.087 0.000 0.855 99 D CB -0.022 40.803 40.800 0.043 0.000 0.951 99 D HN 0.059 nan 8.370 nan 0.000 0.500 100 D N -0.223 120.154 120.400 -0.037 0.000 2.149 100 D HA -0.159 4.480 4.640 -0.002 0.000 0.198 100 D C 1.536 177.697 176.300 -0.231 0.000 0.990 100 D CA 0.676 54.556 54.000 -0.199 0.000 0.839 100 D CB -0.399 40.178 40.800 -0.371 0.000 0.948 100 D HN 0.311 nan 8.370 nan 0.000 0.460 101 F N 0.733 120.673 119.950 -0.015 0.000 2.641 101 F HA -0.042 4.485 4.527 -0.001 0.000 0.298 101 F C 1.739 177.546 175.800 0.012 0.000 1.146 101 F CA 0.560 58.554 58.000 -0.011 0.000 1.464 101 F CB 0.201 39.237 39.000 0.061 0.000 1.101 101 F HN -0.131 nan 8.300 nan 0.000 0.585 102 D N -0.773 119.711 120.400 0.140 0.000 2.389 102 D HA 0.027 4.666 4.640 -0.002 0.000 0.206 102 D C 0.949 177.264 176.300 0.024 0.000 1.055 102 D CA 0.054 54.108 54.000 0.088 0.000 0.856 102 D CB 0.029 40.879 40.800 0.082 0.000 0.957 102 D HN 0.098 nan 8.370 nan 0.000 0.509 103 R N 1.154 121.645 120.500 -0.015 0.000 2.640 103 R HA 0.069 4.408 4.340 -0.002 0.000 0.270 103 R C -0.223 176.040 176.300 -0.060 0.000 1.024 103 R CA 0.601 56.671 56.100 -0.049 0.000 1.085 103 R CB 0.458 30.706 30.300 -0.087 0.000 0.963 103 R HN -0.160 nan 8.270 nan 0.000 0.426 104 T N 5.161 119.678 114.554 -0.062 0.000 2.817 104 T HA 0.311 4.660 4.350 -0.002 0.000 0.293 104 T C -0.135 174.495 174.700 -0.115 0.000 0.964 104 T CA -0.369 61.687 62.100 -0.074 0.000 1.085 104 T CB 0.533 69.370 68.868 -0.052 0.000 0.921 104 T HN 0.347 nan 8.240 nan 0.000 0.502 105 L N 3.321 124.448 121.223 -0.161 0.000 2.296 105 L HA 0.372 4.711 4.340 -0.002 0.000 0.286 105 L C 0.208 176.971 176.870 -0.178 0.000 1.023 105 L CA -0.879 53.824 54.840 -0.228 0.000 0.812 105 L CB 1.334 43.139 42.059 -0.423 0.000 1.223 105 L HN 0.518 nan 8.230 nan 0.000 0.421 106 D N 4.559 124.874 120.400 -0.141 0.000 2.422 106 D HA 0.217 4.856 4.640 -0.002 0.000 0.227 106 D C 0.173 176.421 176.300 -0.087 0.000 1.190 106 D CA 0.135 54.079 54.000 -0.093 0.000 0.905 106 D CB 0.695 41.454 40.800 -0.068 0.000 1.034 106 D HN 0.388 nan 8.370 nan 0.000 0.507 107 L N 2.853 124.040 121.223 -0.060 0.000 3.066 107 L HA 0.110 4.448 4.340 -0.002 0.000 0.265 107 L C 1.864 178.771 176.870 0.061 0.000 1.232 107 L CA -0.133 54.710 54.840 0.005 0.000 1.031 107 L CB 0.389 42.488 42.059 0.067 0.000 1.379 107 L HN 0.211 nan 8.230 nan 0.000 0.563 108 T N 0.080 114.646 114.554 0.021 0.000 2.720 108 T HA -0.233 4.116 4.350 -0.002 0.000 0.268 108 T C 2.118 176.825 174.700 0.012 0.000 1.037 108 T CA 1.490 63.605 62.100 0.025 0.000 1.144 108 T CB -0.081 68.791 68.868 0.007 0.000 0.864 108 T HN 0.452 nan 8.240 nan 0.000 0.444 109 A N 0.421 123.237 122.820 -0.006 0.000 2.131 109 A HA 0.033 4.352 4.320 -0.002 0.000 0.220 109 A C 2.123 179.681 177.584 -0.043 0.000 1.158 109 A CA 1.147 53.172 52.037 -0.020 0.000 0.665 109 A CB -0.625 18.362 19.000 -0.021 0.000 0.795 109 A HN 0.618 nan 8.150 nan 0.000 0.460 110 I N -4.230 116.304 120.570 -0.060 0.000 3.518 110 I HA 0.147 4.316 4.170 -0.002 0.000 0.260 110 I C 1.104 177.015 176.117 -0.342 0.000 1.148 110 I CA 0.400 61.576 61.300 -0.207 0.000 1.440 110 I CB 0.112 37.955 38.000 -0.261 0.000 1.485 110 I HN 0.189 nan 8.210 nan 0.000 0.456 111 F N 1.413 121.342 119.950 -0.034 0.000 2.695 111 F HA 0.390 4.916 4.527 -0.001 0.000 0.303 111 F C 1.488 177.281 175.800 -0.011 0.000 1.091 111 F CA 0.113 58.104 58.000 -0.015 0.000 1.300 111 F CB 0.276 39.265 39.000 -0.018 0.000 1.071 111 F HN 0.165 nan 8.300 nan 0.000 0.578 112 G N 1.819 110.687 108.800 0.113 0.000 2.323 112 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.292 112 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.292 112 G C 0.096 175.040 174.900 0.073 0.000 1.040 112 G CA 0.793 45.934 45.100 0.069 0.000 0.942 112 G HN 0.563 nan 8.290 nan 0.000 0.506 113 T N -1.806 112.797 114.554 0.081 0.000 2.927 113 T HA 0.471 4.819 4.350 -0.002 0.000 0.350 113 T C -0.354 174.355 174.700 0.016 0.000 1.746 113 T CA -0.111 62.016 62.100 0.045 0.000 1.081 113 T CB 1.124 70.020 68.868 0.048 0.000 1.551 113 T HN 0.395 nan 8.240 nan 0.000 0.489 117 T N 1.712 116.265 114.554 -0.002 0.000 2.833 117 T HA -0.008 4.341 4.350 -0.002 0.000 0.269 117 T C 2.112 176.859 174.700 0.078 0.000 1.054 117 T CA 1.942 64.045 62.100 0.005 0.000 1.135 117 T CB -0.732 68.081 68.868 -0.093 0.000 0.869 117 T HN 0.972 nan 8.240 nan 0.000 0.466 118 A N 1.179 124.079 122.820 0.133 0.000 1.897 118 A HA -0.092 4.227 4.320 -0.002 0.000 0.215 118 A C 2.267 179.960 177.584 0.182 0.000 1.181 118 A CA 1.205 53.361 52.037 0.199 0.000 0.620 118 A CB -0.529 18.683 19.000 0.353 0.000 0.821 118 A HN 0.490 nan 8.150 nan 0.000 0.443 119 Q N -1.844 118.042 119.800 0.142 0.000 2.124 119 Q HA -0.150 4.188 4.340 -0.002 0.000 0.202 119 Q C 1.853 177.887 176.000 0.056 0.000 0.977 119 Q CA 1.552 57.415 55.803 0.101 0.000 0.850 119 Q CB -0.273 28.498 28.738 0.055 0.000 0.901 119 Q HN 0.732 nan 8.270 nan 0.000 0.429 120 F N 0.916 120.795 119.950 -0.120 0.000 2.102 120 F HA -0.165 4.361 4.527 -0.002 0.000 0.298 120 F C 1.696 177.391 175.800 -0.176 0.000 1.105 120 F CA 1.223 59.124 58.000 -0.165 0.000 1.239 120 F CB -0.119 38.788 39.000 -0.156 0.000 0.991 120 F HN -0.030 nan 8.300 nan 0.000 0.474 121 L N -0.208 120.882 121.223 -0.223 0.000 2.141 121 L HA -0.193 4.146 4.340 -0.002 0.000 0.209 121 L C 2.439 179.158 176.870 -0.252 0.000 1.094 121 L CA 1.276 55.835 54.840 -0.467 0.000 0.763 121 L CB -0.672 40.908 42.059 -0.798 0.000 0.908 121 L HN 0.215 nan 8.230 nan 0.000 0.437 122 Q N 0.376 120.204 119.800 0.046 0.000 2.124 122 Q HA -0.222 4.117 4.340 -0.002 0.000 0.202 122 Q C 2.011 177.988 176.000 -0.038 0.000 0.977 122 Q CA 1.538 57.488 55.803 0.246 0.000 0.850 122 Q CB -0.321 28.589 28.738 0.287 0.000 0.901 122 Q HN 0.345 nan 8.270 nan 0.000 0.429 123 L N 0.102 121.192 121.223 -0.221 0.000 2.046 123 L HA 0.095 4.434 4.340 -0.002 0.000 0.208 123 L C 0.856 177.343 176.870 -0.637 0.000 1.077 123 L CA 1.534 56.171 54.840 -0.338 0.000 0.747 123 L CB -1.327 40.527 42.059 -0.343 0.000 0.896 123 L HN 0.194 nan 8.230 nan 0.000 0.432 127 H N 1.360 120.356 119.070 -0.123 0.000 2.326 127 H HA -0.064 4.491 4.556 -0.002 0.000 0.301 127 H C 1.784 177.152 175.328 0.066 0.000 1.081 127 H CA 2.081 58.099 56.048 -0.050 0.000 1.334 127 H CB 0.632 30.348 29.762 -0.078 0.000 1.385 127 H HN 0.089 nan 8.280 nan 0.000 0.504 128 E N 0.828 121.043 120.200 0.025 0.000 2.058 128 E HA -0.153 4.196 4.350 -0.002 0.000 0.194 128 E C 2.392 179.003 176.600 0.018 0.000 0.997 128 E CA 1.737 58.182 56.400 0.075 0.000 0.801 128 E CB -0.326 29.532 29.700 0.263 0.000 0.746 128 E HN 0.573 nan 8.360 nan 0.000 0.450 129 I N -0.071 120.480 120.570 -0.031 0.000 2.226 129 I HA -0.246 3.923 4.170 -0.002 0.000 0.245 129 I C 2.430 178.581 176.117 0.057 0.000 1.100 129 I CA 1.500 62.791 61.300 -0.016 0.000 1.374 129 I CB -0.429 37.511 38.000 -0.099 0.000 1.057 129 I HN 0.304 nan 8.210 nan 0.000 0.413 130 H N 0.474 119.494 119.070 -0.082 0.000 2.290 130 H HA -0.232 4.323 4.556 -0.002 0.000 0.298 130 H C 2.296 177.556 175.328 -0.114 0.000 1.087 130 H CA 2.106 58.079 56.048 -0.124 0.000 1.291 130 H CB -0.095 29.539 29.762 -0.213 0.000 1.369 130 H HN 0.302 nan 8.280 nan 0.000 0.492 131 H N 0.010 118.983 119.070 -0.161 0.000 2.428 131 H HA -0.029 4.526 4.556 -0.002 0.000 0.296 131 H C 2.250 177.494 175.328 -0.141 0.000 1.062 131 H CA 1.368 57.279 56.048 -0.228 0.000 1.350 131 H CB -0.114 29.543 29.762 -0.174 0.000 1.403 131 H HN 0.432 nan 8.280 nan 0.000 0.533 132 K N 0.726 121.169 120.400 0.072 0.000 2.097 132 K HA -0.092 4.227 4.320 -0.002 0.000 0.206 132 K C 2.365 179.122 176.600 0.261 0.000 1.049 132 K CA 1.232 57.598 56.287 0.132 0.000 0.933 132 K CB -0.249 32.376 32.500 0.208 0.000 0.717 132 K HN 0.227 nan 8.250 nan 0.000 0.442 133 G N 0.737 109.638 108.800 0.168 0.000 2.440 133 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.218 133 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.218 133 G C 1.303 176.289 174.900 0.143 0.000 1.154 133 G CA 0.844 46.027 45.100 0.138 0.000 0.767 133 G HN 0.436 nan 8.290 nan 0.000 0.552 134 Q N -0.638 119.181 119.800 0.032 0.000 2.079 134 Q HA -0.014 4.325 4.340 -0.002 0.000 0.200 134 Q C 2.520 178.576 176.000 0.093 0.000 0.974 134 Q CA 0.906 56.748 55.803 0.066 0.000 0.840 134 Q CB -0.314 28.417 28.738 -0.011 0.000 0.898 134 Q HN 0.386 nan 8.270 nan 0.000 0.430 135 L N 0.195 121.387 121.223 -0.052 0.000 2.081 135 L HA -0.171 4.168 4.340 -0.002 0.000 0.212 135 L C 1.879 178.758 176.870 0.016 0.000 1.080 135 L CA 1.648 56.404 54.840 -0.141 0.000 0.754 135 L CB -0.555 41.386 42.059 -0.197 0.000 0.893 135 L HN 0.107 nan 8.230 nan 0.000 0.433 136 F N -1.576 118.397 119.950 0.038 0.000 2.126 136 F HA -0.244 4.282 4.527 -0.002 0.000 0.299 136 F C 2.316 178.173 175.800 0.095 0.000 1.096 136 F CA 1.702 59.737 58.000 0.058 0.000 1.255 136 F CB -0.485 38.544 39.000 0.049 0.000 0.997 136 F HN -0.100 nan 8.300 nan 0.000 0.479 137 V N -1.411 118.697 119.914 0.324 0.000 2.358 137 V HA -0.303 3.816 4.120 -0.002 0.000 0.246 137 V C 1.957 178.219 176.094 0.280 0.000 1.047 137 V CA 1.546 64.005 62.300 0.265 0.000 1.035 137 V CB -0.927 31.040 31.823 0.239 0.000 0.658 137 V HN 0.219 nan 8.190 nan 0.000 0.452 138 Y N 0.476 120.844 120.300 0.113 0.000 2.053 138 Y HA -0.261 4.288 4.550 -0.002 0.000 0.277 138 Y C 2.609 178.456 175.900 -0.088 0.000 1.159 138 Y CA 1.803 59.977 58.100 0.123 0.000 1.125 138 Y CB -1.276 37.252 38.460 0.114 0.000 0.969 138 Y HN 0.000 nan 8.280 nan 0.000 0.492 139 V N 0.274 120.246 119.914 0.097 0.000 2.332 139 V HA -0.338 3.781 4.120 -0.002 0.000 0.248 139 V C 2.348 178.451 176.094 0.016 0.000 1.055 139 V CA 2.129 64.420 62.300 -0.015 0.000 1.038 139 V CB -0.560 31.208 31.823 -0.092 0.000 0.651 139 V HN 0.391 nan 8.190 nan 0.000 0.450 140 R N 0.115 120.648 120.500 0.054 0.000 2.081 140 R HA -0.031 4.308 4.340 -0.002 0.000 0.235 140 R C 1.559 177.841 176.300 -0.030 0.000 1.131 140 R CA 0.928 57.056 56.100 0.046 0.000 0.960 140 R CB -0.708 29.645 30.300 0.089 0.000 0.856 140 R HN 0.586 nan 8.270 nan 0.000 0.436 144 H N 0.784 119.799 119.070 -0.092 0.000 2.722 144 H HA 0.516 5.071 4.556 -0.002 0.000 0.328 144 H C 1.007 176.324 175.328 -0.018 0.000 1.067 144 H CA 1.086 57.104 56.048 -0.051 0.000 1.447 144 H CB 1.771 31.496 29.762 -0.062 0.000 1.469 144 H HN 0.026 nan 8.280 nan 0.000 0.544 145 T N 0.521 115.135 114.554 0.100 0.000 2.955 145 T HA -0.050 4.299 4.350 -0.002 0.000 0.251 145 T C 0.151 174.901 174.700 0.084 0.000 1.002 145 T CA -0.085 62.060 62.100 0.074 0.000 0.970 145 T CB 0.240 69.132 68.868 0.039 0.000 1.091 145 T HN 0.745 nan 8.240 nan 0.000 0.495 146 D N 2.955 123.407 120.400 0.086 0.000 2.494 146 D HA 0.205 4.844 4.640 -0.002 0.000 0.217 146 D C -0.310 176.038 176.300 0.081 0.000 1.153 146 D CA -0.127 53.917 54.000 0.073 0.000 0.954 146 D CB 0.296 41.130 40.800 0.056 0.000 1.034 146 D HN 0.322 nan 8.370 nan 0.000 0.518 147 L N 1.828 123.121 121.223 0.116 0.000 2.331 147 L HA 0.437 4.776 4.340 -0.002 0.000 0.275 147 L C -1.949 175.035 176.870 0.189 0.000 1.022 147 L CA -2.035 52.901 54.840 0.159 0.000 0.812 147 L CB 1.321 43.557 42.059 0.294 0.000 1.257 147 L HN 0.096 nan 8.230 nan 0.000 0.435 148 P HA 0.159 nan 4.420 nan 0.000 0.271 148 P C -0.526 176.935 177.300 0.269 0.000 1.233 148 P CA -0.625 62.577 63.100 0.168 0.000 0.789 148 P CB 0.466 32.237 31.700 0.117 0.000 0.951 149 L N 1.452 122.769 121.223 0.157 0.000 2.483 149 L HA 0.008 4.347 4.340 -0.002 0.000 0.276 149 L C 1.608 178.596 176.870 0.196 0.000 1.213 149 L CA 0.336 55.260 54.840 0.140 0.000 0.843 149 L CB -0.401 41.677 42.059 0.032 0.000 1.107 149 L HN 0.440 nan 8.230 nan 0.000 0.487 150 F N 2.510 122.465 119.950 0.007 0.000 2.307 150 F HA 0.093 4.619 4.527 -0.002 0.000 0.301 150 F C 0.458 176.315 175.800 0.095 0.000 1.076 150 F CA 0.504 58.541 58.000 0.061 0.000 1.383 150 F CB -0.398 38.483 39.000 -0.197 0.000 1.055 150 F HN 0.092 nan 8.300 nan 0.000 0.526 151 V N 1.019 120.492 119.914 -0.735 0.000 2.841 151 V HA 0.382 4.501 4.120 -0.002 0.000 0.310 151 V C -0.349 175.494 176.094 -0.418 0.000 1.090 151 V CA -1.288 60.569 62.300 -0.739 0.000 0.930 151 V CB 1.994 33.131 31.823 -1.143 0.000 1.014 151 V HN 0.182 nan 8.190 nan 0.000 0.425 152 K N 0.000 120.219 120.400 -0.301 0.000 2.780 152 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 152 K CA 0.000 56.189 56.287 -0.164 0.000 0.838 152 K CB 0.000 32.457 32.500 -0.071 0.000 1.064 152 K HN 0.000 nan 8.250 nan 0.000 0.543