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 2a8d_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDKIKQLFAN NYSWAQRMKE ENSTYFKELA DHQTPHYLWI GCSDSRVPAE DATA SEQUENCE KLTNLEPGEL FVHRNVANQV IHTDFNCLSV VQYAVDVLKI EHIIICGHTN DATA SEQUENCE CGGIHAAMAD KDLGLINNWL LHIRDIWFKH GHLLGKLSPE KRADMLTKIN DATA SEQUENCE VAEQVYNLGR TSIVKSAWER GQKLSLHGWV YDVNDGFLVD QGVMATSRET DATA SEQUENCE LEISYRNAIA RLSILDEEN 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 0.000 176.320 176.300 0.034 0.000 1.140 1 M CA 0.000 55.317 55.300 0.029 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 D N 1.602 122.016 120.400 0.024 0.000 2.133 2 D HA -0.153 4.487 4.640 -0.000 0.000 0.195 2 D C 1.228 177.546 176.300 0.030 0.000 0.997 2 D CA 1.634 55.648 54.000 0.024 0.000 0.840 2 D CB 0.335 41.144 40.800 0.015 0.000 0.947 2 D HN 0.402 nan 8.370 nan 0.000 0.452 3 K N 0.264 120.679 120.400 0.025 0.000 2.097 3 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 3 K C 2.119 178.740 176.600 0.035 0.000 1.050 3 K CA 0.285 56.585 56.287 0.021 0.000 0.938 3 K CB -0.256 32.250 32.500 0.009 0.000 0.718 3 K HN 0.224 nan 8.250 nan 0.000 0.442 4 I N 1.764 122.367 120.570 0.055 0.000 2.133 4 I HA -0.216 3.954 4.170 -0.000 0.000 0.238 4 I C 2.030 178.255 176.117 0.180 0.000 1.074 4 I CA 1.317 62.676 61.300 0.098 0.000 1.342 4 I CB -0.938 37.136 38.000 0.124 0.000 1.053 4 I HN 0.163 nan 8.210 nan 0.000 0.404 5 K N 0.317 120.811 120.400 0.156 0.000 2.113 5 K HA -0.271 4.049 4.320 -0.000 0.000 0.208 5 K C 2.084 178.774 176.600 0.150 0.000 1.047 5 K CA 1.564 57.945 56.287 0.157 0.000 0.928 5 K CB -0.246 32.295 32.500 0.069 0.000 0.716 5 K HN 0.195 nan 8.250 nan 0.000 0.446 6 Q N 1.498 121.357 119.800 0.097 0.000 2.119 6 Q HA -0.089 4.251 4.340 -0.000 0.000 0.201 6 Q C 1.854 177.902 176.000 0.080 0.000 0.972 6 Q CA 1.197 57.045 55.803 0.075 0.000 0.847 6 Q CB -0.174 28.590 28.738 0.043 0.000 0.903 6 Q HN 0.397 nan 8.270 nan 0.000 0.433 7 L N -1.012 120.251 121.223 0.067 0.000 2.027 7 L HA -0.075 4.265 4.340 -0.000 0.000 0.206 7 L C 1.788 178.681 176.870 0.038 0.000 1.074 7 L CA 1.051 55.897 54.840 0.009 0.000 0.745 7 L CB -0.271 41.752 42.059 -0.060 0.000 0.898 7 L HN 0.230 nan 8.230 nan 0.000 0.433 8 F N 0.294 120.268 119.950 0.040 0.000 2.216 8 F HA -0.207 4.320 4.527 -0.000 0.000 0.300 8 F C 2.476 178.334 175.800 0.097 0.000 1.085 8 F CA 1.216 59.255 58.000 0.066 0.000 1.326 8 F CB -0.697 38.331 39.000 0.045 0.000 1.027 8 F HN 0.197 nan 8.300 nan 0.000 0.497 9 A N 0.333 123.313 122.820 0.267 0.000 1.845 9 A HA -0.212 4.108 4.320 -0.000 0.000 0.215 9 A C 2.187 179.888 177.584 0.195 0.000 1.195 9 A CA 1.854 54.009 52.037 0.196 0.000 0.616 9 A CB -0.956 18.119 19.000 0.125 0.000 0.832 9 A HN 0.363 nan 8.150 nan 0.000 0.443 10 N N 0.475 119.258 118.700 0.138 0.000 2.192 10 N HA -0.195 4.545 4.740 -0.000 0.000 0.188 10 N C 1.634 177.250 175.510 0.177 0.000 1.013 10 N CA 1.406 54.527 53.050 0.119 0.000 0.863 10 N CB -0.602 37.913 38.487 0.047 0.000 0.990 10 N HN 0.703 nan 8.380 nan 0.000 0.430 11 N N 0.395 119.211 118.700 0.192 0.000 2.124 11 N HA -0.170 4.570 4.740 -0.000 0.000 0.188 11 N C 1.803 177.511 175.510 0.331 0.000 1.045 11 N CA 0.684 53.891 53.050 0.262 0.000 0.846 11 N CB -0.398 38.197 38.487 0.181 0.000 1.020 11 N HN 0.149 nan 8.380 nan 0.000 0.432 12 Y N 1.810 122.234 120.300 0.208 0.000 2.181 12 Y HA -0.244 4.306 4.550 -0.000 0.000 0.284 12 Y C 3.045 179.014 175.900 0.115 0.000 1.179 12 Y CA 2.196 60.388 58.100 0.152 0.000 1.179 12 Y CB -0.680 37.854 38.460 0.123 0.000 0.973 12 Y HN 0.120 nan 8.280 nan 0.000 0.519 13 S N -0.650 115.200 115.700 0.250 0.000 2.344 13 S HA -0.303 4.167 4.470 -0.000 0.000 0.217 13 S C 1.845 176.496 174.600 0.084 0.000 1.033 13 S CA 1.714 60.008 58.200 0.156 0.000 1.017 13 S CB -1.118 62.186 63.200 0.173 0.000 0.941 13 S HN 0.726 nan 8.310 nan 0.000 0.430 14 W N 2.242 123.539 121.300 -0.005 0.000 2.318 14 W HA -0.174 4.486 4.660 -0.000 0.000 0.313 14 W C 2.355 178.856 176.519 -0.030 0.000 1.221 14 W CA 2.189 59.519 57.345 -0.025 0.000 1.266 14 W CB -0.923 28.519 29.460 -0.031 0.000 1.150 14 W HN 0.373 nan 8.180 nan 0.000 0.496 15 A N -0.369 122.319 122.820 -0.219 0.000 1.969 15 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 15 A C 1.875 179.169 177.584 -0.482 0.000 1.169 15 A CA 1.904 53.632 52.037 -0.514 0.000 0.635 15 A CB -0.851 18.050 19.000 -0.165 0.000 0.810 15 A HN 0.484 nan 8.150 nan 0.000 0.445 16 Q N 0.822 120.376 119.800 -0.411 0.000 1.994 16 Q HA -0.131 4.208 4.340 -0.000 0.000 0.198 16 Q C 2.004 177.851 176.000 -0.255 0.000 0.976 16 Q CA 1.909 57.490 55.803 -0.369 0.000 0.828 16 Q CB -0.392 28.138 28.738 -0.346 0.000 0.894 16 Q HN 0.717 nan 8.270 nan 0.000 0.432 17 R N -0.665 119.710 120.500 -0.209 0.000 2.395 17 R HA -0.037 4.303 4.340 -0.000 0.000 0.202 17 R C 1.208 177.384 176.300 -0.206 0.000 1.088 17 R CA 1.038 57.044 56.100 -0.157 0.000 1.090 17 R CB -0.255 29.987 30.300 -0.097 0.000 0.876 17 R HN 0.284 nan 8.270 nan 0.000 0.477 18 M N 0.211 119.633 119.600 -0.296 0.000 2.653 18 M HA 0.146 4.626 4.480 -0.000 0.000 0.259 18 M C 1.960 178.168 176.300 -0.154 0.000 1.244 18 M CA 1.052 56.192 55.300 -0.267 0.000 1.163 18 M CB 0.459 32.796 32.600 -0.439 0.000 1.309 18 M HN 0.042 nan 8.290 nan 0.000 0.509 19 K N 0.519 120.798 120.400 -0.202 0.000 2.137 19 K HA -0.057 4.263 4.320 -0.000 0.000 0.202 19 K C 0.823 177.358 176.600 -0.109 0.000 1.052 19 K CA 1.258 57.447 56.287 -0.163 0.000 0.961 19 K CB 0.081 32.453 32.500 -0.213 0.000 0.741 19 K HN 0.476 nan 8.250 nan 0.000 0.452 20 E N 0.119 120.253 120.200 -0.110 0.000 2.320 20 E HA -0.038 4.312 4.350 -0.000 0.000 0.189 20 E C 0.409 176.974 176.600 -0.058 0.000 1.100 20 E CA 0.097 56.453 56.400 -0.073 0.000 1.009 20 E CB 0.460 30.120 29.700 -0.066 0.000 1.145 20 E HN 0.298 nan 8.360 nan 0.000 0.454 21 E N 0.970 121.135 120.200 -0.059 0.000 2.753 21 E HA 0.034 4.384 4.350 -0.000 0.000 0.218 21 E C -0.232 176.355 176.600 -0.023 0.000 0.956 21 E CA -0.147 56.228 56.400 -0.041 0.000 1.244 21 E CB 0.200 29.867 29.700 -0.054 0.000 1.114 21 E HN 0.161 nan 8.360 nan 0.000 0.530 22 N N 1.269 119.956 118.700 -0.023 0.000 2.666 22 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 22 N C -0.296 175.228 175.510 0.023 0.000 1.118 22 N CA 1.295 54.343 53.050 -0.003 0.000 0.722 22 N CB -1.456 37.029 38.487 -0.003 0.000 1.050 22 N HN 0.167 nan 8.380 nan 0.000 0.550 23 S N 0.018 115.736 115.700 0.031 0.000 2.558 23 S HA 0.094 4.564 4.470 -0.000 0.000 0.291 23 S C 1.555 176.229 174.600 0.122 0.000 1.306 23 S CA 0.729 58.970 58.200 0.068 0.000 1.056 23 S CB 0.590 63.827 63.200 0.062 0.000 0.836 23 S HN 0.410 nan 8.310 nan 0.000 0.504 24 T N 2.881 117.502 114.554 0.112 0.000 3.163 24 T HA 0.099 4.449 4.350 -0.000 0.000 0.252 24 T C 1.166 175.930 174.700 0.108 0.000 1.056 24 T CA -0.106 62.056 62.100 0.104 0.000 0.947 24 T CB -0.406 68.496 68.868 0.057 0.000 1.016 24 T HN 0.709 nan 8.240 nan 0.000 0.554 25 Y N 2.306 122.604 120.300 -0.005 0.000 2.030 25 Y HA -0.146 4.404 4.550 -0.000 0.000 0.274 25 Y C 1.351 177.140 175.900 -0.185 0.000 1.153 25 Y CA 1.479 59.488 58.100 -0.152 0.000 1.115 25 Y CB -0.590 37.657 38.460 -0.354 0.000 0.969 25 Y HN 0.309 nan 8.280 nan 0.000 0.488 26 F N 0.255 120.270 119.950 0.108 0.000 2.641 26 F HA -0.035 4.492 4.527 0.000 0.000 0.298 26 F C 1.934 177.717 175.800 -0.028 0.000 1.146 26 F CA 0.980 58.995 58.000 0.024 0.000 1.464 26 F CB -0.364 38.691 39.000 0.091 0.000 1.101 26 F HN 0.051 nan 8.300 nan 0.000 0.585 27 K N 0.104 120.569 120.400 0.109 0.000 2.141 27 K HA -0.068 4.252 4.320 -0.000 0.000 0.202 27 K C 1.968 178.553 176.600 -0.025 0.000 1.045 27 K CA 0.834 57.151 56.287 0.050 0.000 0.971 27 K CB -0.191 32.342 32.500 0.055 0.000 0.795 27 K HN 0.209 nan 8.250 nan 0.000 0.459 28 E N 1.601 121.764 120.200 -0.062 0.000 2.047 28 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 28 E C 2.063 178.596 176.600 -0.111 0.000 0.987 28 E CA 0.530 56.876 56.400 -0.091 0.000 0.799 28 E CB 0.094 29.762 29.700 -0.055 0.000 0.752 28 E HN 0.103 nan 8.360 nan 0.000 0.449 29 L N 1.057 122.173 121.223 -0.177 0.000 2.081 29 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 29 L C 2.252 179.099 176.870 -0.040 0.000 1.080 29 L CA 2.236 56.990 54.840 -0.144 0.000 0.754 29 L CB -1.211 40.621 42.059 -0.379 0.000 0.893 29 L HN 0.223 nan 8.230 nan 0.000 0.433 30 A N -0.755 122.039 122.820 -0.043 0.000 2.067 30 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 30 A C 1.814 179.368 177.584 -0.050 0.000 1.158 30 A CA 1.431 53.462 52.037 -0.012 0.000 0.661 30 A CB -0.452 18.555 19.000 0.012 0.000 0.801 30 A HN 0.532 nan 8.150 nan 0.000 0.452 31 D N -0.562 119.756 120.400 -0.136 0.000 2.269 31 D HA -0.052 4.588 4.640 -0.000 0.000 0.208 31 D C -0.031 176.098 176.300 -0.285 0.000 0.963 31 D CA 0.731 54.592 54.000 -0.232 0.000 0.864 31 D CB -0.194 40.401 40.800 -0.341 0.000 0.936 31 D HN 0.510 nan 8.370 nan 0.000 0.505 32 H N 2.091 121.154 119.070 -0.011 0.000 2.565 32 H HA 0.061 4.617 4.556 -0.000 0.000 0.231 32 H C 1.715 177.030 175.328 -0.022 0.000 1.692 32 H CA -0.140 55.902 56.048 -0.011 0.000 1.269 32 H CB 0.659 30.418 29.762 -0.004 0.000 1.615 32 H HN 0.197 nan 8.280 nan 0.000 0.554 33 Q N 1.036 120.866 119.800 0.049 0.000 2.119 33 Q HA -0.045 4.295 4.340 -0.000 0.000 0.201 33 Q C -0.125 175.879 176.000 0.007 0.000 0.972 33 Q CA 0.916 56.737 55.803 0.030 0.000 0.847 33 Q CB -0.045 28.700 28.738 0.012 0.000 0.903 33 Q HN 0.168 nan 8.270 nan 0.000 0.433 34 T N 4.019 118.542 114.554 -0.052 0.000 2.779 34 T HA 0.534 4.884 4.350 -0.000 0.000 0.280 34 T C -2.574 171.961 174.700 -0.277 0.000 0.987 34 T CA -1.483 60.529 62.100 -0.146 0.000 0.966 34 T CB 1.899 70.661 68.868 -0.177 0.000 0.933 34 T HN 0.142 nan 8.240 nan 0.000 0.442 35 P HA 0.331 nan 4.420 nan 0.000 0.274 35 P C -0.016 177.126 177.300 -0.263 0.000 1.246 35 P CA -0.342 62.691 63.100 -0.111 0.000 0.795 35 P CB 0.686 32.458 31.700 0.120 0.000 1.006 36 H N -1.891 117.217 119.070 0.064 0.000 3.058 36 H HA 0.274 4.830 4.556 -0.000 0.000 0.266 36 H C -0.546 174.578 175.328 -0.340 0.000 1.135 36 H CA 0.069 56.002 56.048 -0.192 0.000 1.174 36 H CB 0.212 29.763 29.762 -0.353 0.000 1.581 36 H HN 0.361 nan 8.280 nan 0.000 0.553 37 Y N 0.585 121.054 120.300 0.281 0.000 2.492 37 Y HA 0.331 4.881 4.550 -0.000 0.000 0.346 37 Y C -1.096 174.986 175.900 0.303 0.000 0.997 37 Y CA -1.441 56.840 58.100 0.301 0.000 1.025 37 Y CB 2.014 40.657 38.460 0.304 0.000 1.263 37 Y HN -0.113 nan 8.280 nan 0.000 0.454 38 L N 3.901 125.384 121.223 0.434 0.000 2.287 38 L HA 0.497 4.837 4.340 -0.000 0.000 0.287 38 L C -1.515 175.585 176.870 0.383 0.000 1.022 38 L CA -0.898 54.185 54.840 0.406 0.000 0.814 38 L CB 0.855 43.096 42.059 0.304 0.000 1.217 38 L HN 0.772 nan 8.230 nan 0.000 0.420 39 W N 8.177 129.588 121.300 0.185 0.000 2.417 39 W HA 0.480 5.140 4.660 -0.000 0.000 0.315 39 W C -1.504 175.081 176.519 0.111 0.000 1.045 39 W CA -0.963 56.453 57.345 0.117 0.000 1.221 39 W CB 1.498 31.015 29.460 0.096 0.000 1.309 39 W HN 0.436 nan 8.180 nan 0.000 0.453 40 I N 7.040 127.624 120.570 0.023 0.000 2.371 40 I HA 0.354 4.524 4.170 -0.000 0.000 0.282 40 I C 0.704 176.832 176.117 0.019 0.000 1.031 40 I CA -0.188 61.177 61.300 0.108 0.000 1.180 40 I CB 0.667 38.709 38.000 0.070 0.000 1.336 40 I HN 0.412 nan 8.210 nan 0.000 0.467 41 G N 4.115 113.059 108.800 0.239 0.000 3.013 41 G HA2 0.415 4.375 3.960 -0.000 0.000 0.278 41 G HA3 0.415 4.375 3.960 -0.000 0.000 0.278 41 G C -1.241 173.780 174.900 0.202 0.000 1.353 41 G CA -0.473 44.794 45.100 0.280 0.000 1.043 41 G HN 0.541 nan 8.290 nan 0.000 0.523 42 C N -0.224 119.218 119.300 0.236 0.000 2.536 42 C HA 0.515 4.975 4.460 -0.000 0.000 0.396 42 C C 2.225 177.300 174.990 0.143 0.000 1.279 42 C CA -0.046 59.084 59.018 0.187 0.000 2.148 42 C CB 0.629 28.525 27.740 0.260 0.000 2.584 42 C HN 0.679 nan 8.230 nan 0.000 0.579 43 S N 2.456 118.201 115.700 0.075 0.000 2.419 43 S HA -0.138 4.332 4.470 -0.000 0.000 0.235 43 S C 1.450 176.075 174.600 0.041 0.000 1.019 43 S CA 1.583 59.794 58.200 0.019 0.000 0.982 43 S CB -0.281 62.901 63.200 -0.030 0.000 0.789 43 S HN 0.846 nan 8.310 nan 0.000 0.490 44 D N 0.976 121.437 120.400 0.100 0.000 2.133 44 D HA -0.097 4.543 4.640 -0.000 0.000 0.195 44 D C 1.077 177.381 176.300 0.008 0.000 0.997 44 D CA 1.229 55.274 54.000 0.076 0.000 0.840 44 D CB -0.387 40.517 40.800 0.173 0.000 0.947 44 D HN 0.322 nan 8.370 nan 0.000 0.452 45 S N -0.358 115.358 115.700 0.027 0.000 3.631 45 S HA -0.231 4.239 4.470 -0.000 0.000 0.366 45 S C 1.208 175.784 174.600 -0.040 0.000 0.993 45 S CA 0.360 58.567 58.200 0.012 0.000 1.167 45 S CB -0.574 62.620 63.200 -0.010 0.000 0.909 45 S HN 0.169 nan 8.310 nan 0.000 0.478 46 R N 0.388 120.820 120.500 -0.112 0.000 2.127 46 R HA -0.057 4.283 4.340 -0.000 0.000 0.228 46 R C 1.116 177.400 176.300 -0.028 0.000 1.125 46 R CA 1.961 58.009 56.100 -0.088 0.000 0.904 46 R CB -1.050 29.156 30.300 -0.157 0.000 0.831 46 R HN 0.486 nan 8.270 nan 0.000 0.431 47 V N 3.819 123.752 119.914 0.032 0.000 2.350 47 V HA 0.223 4.343 4.120 -0.000 0.000 0.276 47 V C -2.144 173.864 176.094 -0.143 0.000 1.028 47 V CA -1.983 60.241 62.300 -0.128 0.000 0.860 47 V CB 1.270 32.875 31.823 -0.364 0.000 0.990 47 V HN 0.137 nan 8.190 nan 0.000 0.453 48 P HA 0.054 nan 4.420 nan 0.000 0.266 48 P C 0.752 177.849 177.300 -0.338 0.000 1.193 48 P CA 0.192 63.163 63.100 -0.215 0.000 0.770 48 P CB 0.767 32.345 31.700 -0.204 0.000 0.836 49 A N 2.980 125.484 122.820 -0.528 0.000 1.972 49 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 49 A C 1.832 179.030 177.584 -0.645 0.000 1.169 49 A CA 1.574 53.017 52.037 -0.990 0.000 0.635 49 A CB -0.924 16.964 19.000 -1.855 0.000 0.810 49 A HN 0.524 nan 8.150 nan 0.000 0.446 50 E N -0.212 119.730 120.200 -0.430 0.000 2.110 50 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 50 E C 1.961 178.417 176.600 -0.240 0.000 0.988 50 E CA 1.581 57.809 56.400 -0.287 0.000 0.804 50 E CB -0.157 29.420 29.700 -0.205 0.000 0.745 50 E HN 0.722 nan 8.360 nan 0.000 0.458 51 K N 0.024 120.276 120.400 -0.248 0.000 2.186 51 K HA 0.039 4.359 4.320 -0.000 0.000 0.202 51 K C 1.766 178.230 176.600 -0.227 0.000 1.052 51 K CA 0.399 56.559 56.287 -0.212 0.000 0.965 51 K CB 0.111 32.489 32.500 -0.204 0.000 0.746 51 K HN 0.069 nan 8.250 nan 0.000 0.457 52 L N 0.454 121.516 121.223 -0.269 0.000 2.072 52 L HA -0.104 4.236 4.340 -0.000 0.000 0.205 52 L C 2.503 179.287 176.870 -0.144 0.000 1.079 52 L CA 1.685 56.391 54.840 -0.224 0.000 0.752 52 L CB -0.495 41.450 42.059 -0.189 0.000 0.906 52 L HN 0.382 nan 8.230 nan 0.000 0.436 53 T N -4.824 109.629 114.554 -0.169 0.000 3.044 53 T HA -0.039 4.311 4.350 -0.000 0.000 0.255 53 T C 1.099 175.718 174.700 -0.134 0.000 1.073 53 T CA 0.500 62.529 62.100 -0.118 0.000 1.125 53 T CB -0.352 68.429 68.868 -0.144 0.000 0.908 53 T HN 0.418 nan 8.240 nan 0.000 0.480 54 N N 0.242 118.851 118.700 -0.151 0.000 2.714 54 N HA -0.138 4.602 4.740 -0.000 0.000 0.250 54 N C -0.329 175.118 175.510 -0.104 0.000 1.117 54 N CA -0.114 52.865 53.050 -0.118 0.000 0.719 54 N CB -1.407 37.020 38.487 -0.100 0.000 1.081 54 N HN 0.515 nan 8.380 nan 0.000 0.557 55 L N 0.367 121.510 121.223 -0.134 0.000 2.464 55 L HA 0.142 4.482 4.340 -0.000 0.000 0.224 55 L C 0.763 177.571 176.870 -0.103 0.000 1.219 55 L CA -0.022 54.741 54.840 -0.129 0.000 0.831 55 L CB 0.182 42.127 42.059 -0.191 0.000 1.284 55 L HN 0.181 nan 8.230 nan 0.000 0.522 56 E N 0.386 120.513 120.200 -0.121 0.000 2.313 56 E HA 0.232 4.582 4.350 -0.000 0.000 0.276 56 E C -2.330 174.155 176.600 -0.192 0.000 1.031 56 E CA -1.751 54.548 56.400 -0.168 0.000 0.857 56 E CB 0.034 29.535 29.700 -0.332 0.000 1.040 56 E HN 0.190 nan 8.360 nan 0.000 0.408 57 P HA 0.017 nan 4.420 nan 0.000 0.261 57 P C 0.589 177.836 177.300 -0.088 0.000 1.183 57 P CA 1.167 64.205 63.100 -0.103 0.000 0.761 57 P CB 0.482 32.063 31.700 -0.199 0.000 0.785 58 G N 2.814 111.590 108.800 -0.039 0.000 2.157 58 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.248 58 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.248 58 G C 0.961 175.884 174.900 0.038 0.000 0.979 58 G CA -0.226 44.888 45.100 0.023 0.000 0.650 58 G HN 0.510 nan 8.290 nan 0.000 0.529 59 E N -0.504 119.696 120.200 -0.000 0.000 2.385 59 E HA 0.208 4.558 4.350 -0.000 0.000 0.194 59 E C 1.224 177.969 176.600 0.243 0.000 1.013 59 E CA 0.271 56.725 56.400 0.091 0.000 0.866 59 E CB 0.261 30.019 29.700 0.097 0.000 0.832 59 E HN 0.598 nan 8.360 nan 0.000 0.500 60 L N 0.954 122.286 121.223 0.181 0.000 2.309 60 L HA 0.317 4.657 4.340 -0.000 0.000 0.282 60 L C -0.338 176.714 176.870 0.304 0.000 1.036 60 L CA -0.769 54.220 54.840 0.249 0.000 0.806 60 L CB 0.912 43.032 42.059 0.103 0.000 1.220 60 L HN -0.145 nan 8.230 nan 0.000 0.429 61 F N 3.473 123.536 119.950 0.188 0.000 2.436 61 F HA 0.663 5.190 4.527 -0.000 0.000 0.340 61 F C -0.383 175.542 175.800 0.209 0.000 1.113 61 F CA -0.597 57.506 58.000 0.172 0.000 1.022 61 F CB 1.486 40.590 39.000 0.172 0.000 1.128 61 F HN 0.002 nan 8.300 nan 0.000 0.466 62 V N 4.737 124.574 119.914 -0.128 0.000 2.876 62 V HA 0.403 4.523 4.120 -0.000 0.000 0.312 62 V C -1.417 174.679 176.094 0.003 0.000 1.085 62 V CA -0.872 61.447 62.300 0.032 0.000 0.945 62 V CB 1.990 33.833 31.823 0.034 0.000 1.017 62 V HN 0.802 nan 8.190 nan 0.000 0.428 63 H N 3.052 122.149 119.070 0.045 0.000 2.806 63 H HA 0.794 5.349 4.556 -0.000 0.000 0.367 63 H C -0.819 174.567 175.328 0.097 0.000 1.136 63 H CA -0.666 55.401 56.048 0.032 0.000 1.178 63 H CB 1.716 31.508 29.762 0.050 0.000 1.718 63 H HN 0.621 nan 8.280 nan 0.000 0.540 64 R N 3.114 123.274 120.500 -0.567 0.000 2.604 64 R HA 0.351 4.691 4.340 -0.000 0.000 0.281 64 R C -1.248 174.791 176.300 -0.436 0.000 1.020 64 R CA -1.003 54.905 56.100 -0.320 0.000 0.899 64 R CB 1.654 31.888 30.300 -0.111 0.000 1.205 64 R HN 0.915 nan 8.270 nan 0.000 0.450 65 N N -1.251 117.341 118.700 -0.179 0.000 2.853 65 N HA 0.243 4.983 4.740 -0.000 0.000 0.258 65 N C -1.193 174.342 175.510 0.042 0.000 1.444 65 N CA -0.911 52.084 53.050 -0.092 0.000 0.837 65 N CB 1.014 39.566 38.487 0.109 0.000 1.489 65 N HN 0.105 nan 8.380 nan 0.000 0.529 66 V N 0.514 120.431 119.914 0.005 0.000 2.425 66 V HA 0.406 4.526 4.120 -0.000 0.000 0.276 66 V C 0.987 177.266 176.094 0.308 0.000 1.017 66 V CA 0.753 63.120 62.300 0.112 0.000 1.062 66 V CB -0.711 31.114 31.823 0.003 0.000 0.997 66 V HN 1.215 nan 8.190 nan 0.000 0.476 67 A N 5.264 128.187 122.820 0.171 0.000 3.095 67 A HA -0.169 4.151 4.320 -0.000 0.000 0.248 67 A C 0.788 178.434 177.584 0.104 0.000 1.369 67 A CA 0.487 52.587 52.037 0.105 0.000 0.843 67 A CB -2.202 16.867 19.000 0.115 0.000 1.064 67 A HN 1.847 nan 8.150 nan 0.000 0.636 68 N N -1.109 117.669 118.700 0.130 0.000 2.726 68 N HA -0.239 4.501 4.740 -0.000 0.000 0.287 68 N C -0.217 175.350 175.510 0.094 0.000 1.052 68 N CA 1.690 54.809 53.050 0.115 0.000 0.805 68 N CB -0.949 37.573 38.487 0.059 0.000 0.944 68 N HN 0.908 nan 8.380 nan 0.000 0.574 69 Q N 0.005 119.898 119.800 0.156 0.000 2.257 69 Q HA 0.631 4.971 4.340 -0.000 0.000 0.262 69 Q C -0.323 175.684 176.000 0.012 0.000 0.997 69 Q CA -1.021 54.795 55.803 0.023 0.000 0.873 69 Q CB 2.380 31.041 28.738 -0.129 0.000 1.312 69 Q HN 0.291 nan 8.270 nan 0.000 0.450 70 V N 3.192 123.040 119.914 -0.109 0.000 2.320 70 V HA 0.309 4.429 4.120 -0.000 0.000 0.268 70 V C -0.341 175.588 176.094 -0.275 0.000 1.021 70 V CA -0.341 61.885 62.300 -0.124 0.000 0.813 70 V CB 0.499 32.266 31.823 -0.093 0.000 1.054 70 V HN 0.646 nan 8.190 nan 0.000 0.444 71 I N 3.768 124.122 120.570 -0.360 0.000 2.441 71 I HA 0.230 4.400 4.170 -0.000 0.000 0.287 71 I C 1.781 177.695 176.117 -0.339 0.000 1.049 71 I CA -0.423 60.535 61.300 -0.570 0.000 1.381 71 I CB 0.910 38.465 38.000 -0.742 0.000 1.409 71 I HN 0.604 nan 8.210 nan 0.000 0.523 72 H N 3.427 122.347 119.070 -0.249 0.000 2.362 72 H HA -0.153 4.403 4.556 -0.000 0.000 0.294 72 H C 1.615 176.858 175.328 -0.142 0.000 1.113 72 H CA 2.085 58.028 56.048 -0.175 0.000 1.253 72 H CB -0.533 29.145 29.762 -0.141 0.000 1.363 72 H HN 0.659 nan 8.280 nan 0.000 0.494 73 T N -1.311 113.244 114.554 0.003 0.000 3.248 73 T HA 0.101 4.451 4.350 -0.000 0.000 0.271 73 T C 0.086 174.804 174.700 0.028 0.000 1.005 73 T CA -0.425 61.681 62.100 0.011 0.000 0.902 73 T CB -0.002 68.898 68.868 0.053 0.000 1.102 73 T HN 0.008 nan 8.240 nan 0.000 0.548 74 D N 0.722 121.118 120.400 -0.008 0.000 2.365 74 D HA 0.246 4.886 4.640 -0.000 0.000 0.237 74 D C 0.522 176.870 176.300 0.080 0.000 1.190 74 D CA -1.212 52.839 54.000 0.086 0.000 0.867 74 D CB 0.042 40.901 40.800 0.097 0.000 1.050 74 D HN 0.159 nan 8.370 nan 0.000 0.491 75 F N 3.510 123.487 119.950 0.046 0.000 2.161 75 F HA -0.206 4.321 4.527 -0.000 0.000 0.300 75 F C 2.116 177.924 175.800 0.014 0.000 1.089 75 F CA 1.049 59.064 58.000 0.025 0.000 1.282 75 F CB 0.024 39.042 39.000 0.030 0.000 1.010 75 F HN 0.429 nan 8.300 nan 0.000 0.485 76 N N 0.185 119.040 118.700 0.258 0.000 2.006 76 N HA -0.262 4.478 4.740 -0.000 0.000 0.196 76 N C 2.281 177.770 175.510 -0.034 0.000 1.057 76 N CA 1.944 55.086 53.050 0.154 0.000 0.853 76 N CB -1.156 37.445 38.487 0.190 0.000 1.051 76 N HN 0.425 nan 8.380 nan 0.000 0.423 77 C N 1.302 120.523 119.300 -0.133 0.000 2.413 77 C HA 0.002 4.462 4.460 -0.000 0.000 0.276 77 C C 2.915 177.774 174.990 -0.218 0.000 1.248 77 C CA 0.453 59.229 59.018 -0.404 0.000 1.742 77 C CB -1.429 26.187 27.740 -0.207 0.000 2.017 77 C HN 0.516 nan 8.230 nan 0.000 0.481 78 L N 0.502 121.636 121.223 -0.148 0.000 2.191 78 L HA -0.099 4.241 4.340 -0.000 0.000 0.212 78 L C 2.748 179.537 176.870 -0.134 0.000 1.103 78 L CA 1.648 56.389 54.840 -0.165 0.000 0.769 78 L CB -0.875 41.040 42.059 -0.239 0.000 0.908 78 L HN 0.384 nan 8.230 nan 0.000 0.438 79 S N -0.461 115.186 115.700 -0.089 0.000 2.387 79 S HA -0.096 4.374 4.470 -0.000 0.000 0.226 79 S C 2.062 176.708 174.600 0.077 0.000 1.026 79 S CA 0.755 58.961 58.200 0.010 0.000 0.972 79 S CB 0.032 63.299 63.200 0.112 0.000 0.814 79 S HN 0.155 nan 8.310 nan 0.000 0.477 80 V N 1.411 121.347 119.914 0.037 0.000 2.307 80 V HA -0.129 3.991 4.120 -0.000 0.000 0.245 80 V C 2.304 178.525 176.094 0.212 0.000 1.045 80 V CA 1.428 63.825 62.300 0.161 0.000 1.024 80 V CB -0.746 31.079 31.823 0.002 0.000 0.651 80 V HN 0.325 nan 8.190 nan 0.000 0.449 81 V N -0.137 119.811 119.914 0.057 0.000 2.295 81 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 81 V C 2.536 178.631 176.094 0.003 0.000 1.049 81 V CA 2.269 64.581 62.300 0.020 0.000 1.024 81 V CB -0.726 31.060 31.823 -0.063 0.000 0.648 81 V HN 0.553 nan 8.190 nan 0.000 0.447 82 Q N -0.709 119.088 119.800 -0.006 0.000 2.084 82 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 82 Q C 2.219 178.240 176.000 0.034 0.000 0.978 82 Q CA 2.193 57.985 55.803 -0.018 0.000 0.844 82 Q CB -0.372 28.347 28.738 -0.031 0.000 0.898 82 Q HN 0.751 nan 8.270 nan 0.000 0.426 83 Y N 0.595 120.883 120.300 -0.020 0.000 2.163 83 Y HA -0.142 4.408 4.550 -0.000 0.000 0.288 83 Y C 2.174 178.003 175.900 -0.119 0.000 1.136 83 Y CA 1.839 59.921 58.100 -0.030 0.000 1.147 83 Y CB -0.563 37.930 38.460 0.054 0.000 0.987 83 Y HN 0.168 nan 8.280 nan 0.000 0.509 84 A N -0.591 122.188 122.820 -0.069 0.000 1.877 84 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 84 A C 2.317 179.751 177.584 -0.251 0.000 1.186 84 A CA 2.295 54.170 52.037 -0.269 0.000 0.620 84 A CB -1.313 17.676 19.000 -0.019 0.000 0.822 84 A HN 0.330 nan 8.150 nan 0.000 0.443 85 V N 0.416 120.234 119.914 -0.160 0.000 2.239 85 V HA -0.173 3.947 4.120 -0.000 0.000 0.242 85 V C 2.095 178.087 176.094 -0.170 0.000 1.038 85 V CA 2.206 64.409 62.300 -0.162 0.000 1.002 85 V CB -0.873 30.856 31.823 -0.157 0.000 0.641 85 V HN 0.476 nan 8.190 nan 0.000 0.449 86 D N -0.312 119.997 120.400 -0.152 0.000 2.224 86 D HA -0.070 4.570 4.640 -0.000 0.000 0.205 86 D C 1.848 178.048 176.300 -0.167 0.000 0.965 86 D CA 0.979 54.901 54.000 -0.132 0.000 0.852 86 D CB 0.109 40.856 40.800 -0.088 0.000 0.947 86 D HN 0.359 nan 8.370 nan 0.000 0.494 87 V N -0.153 119.596 119.914 -0.275 0.000 2.806 87 V HA 0.074 4.194 4.120 -0.000 0.000 0.239 87 V C 2.117 177.957 176.094 -0.423 0.000 1.113 87 V CA 0.321 62.405 62.300 -0.360 0.000 1.137 87 V CB 0.117 31.627 31.823 -0.521 0.000 0.865 87 V HN 0.089 nan 8.190 nan 0.000 0.482 88 L N -0.113 120.776 121.223 -0.557 0.000 2.558 88 L HA 0.166 4.506 4.340 -0.000 0.000 0.225 88 L C 0.936 177.640 176.870 -0.276 0.000 1.128 88 L CA 0.158 54.721 54.840 -0.461 0.000 0.868 88 L CB -0.169 41.518 42.059 -0.621 0.000 1.006 88 L HN 0.259 nan 8.230 nan 0.000 0.454 89 K N 0.118 120.378 120.400 -0.233 0.000 3.088 89 K HA -0.185 4.135 4.320 -0.000 0.000 0.273 89 K C 0.102 176.625 176.600 -0.127 0.000 1.111 89 K CA 0.736 56.932 56.287 -0.152 0.000 0.803 89 K CB -2.419 30.016 32.500 -0.109 0.000 1.226 89 K HN 0.344 nan 8.250 nan 0.000 0.485 90 I N 1.304 121.784 120.570 -0.149 0.000 2.752 90 I HA -0.130 4.040 4.170 -0.000 0.000 0.287 90 I C 1.608 177.651 176.117 -0.124 0.000 1.188 90 I CA 0.805 62.045 61.300 -0.101 0.000 1.427 90 I CB 0.319 38.275 38.000 -0.074 0.000 1.365 90 I HN 0.146 nan 8.210 nan 0.000 0.585 91 E N 4.273 124.362 120.200 -0.186 0.000 2.526 91 E HA 0.154 4.504 4.350 -0.000 0.000 0.208 91 E C -0.602 175.668 176.600 -0.549 0.000 0.997 91 E CA 0.042 56.226 56.400 -0.359 0.000 0.961 91 E CB 0.476 29.906 29.700 -0.449 0.000 1.030 91 E HN 0.510 nan 8.360 nan 0.000 0.483 92 H N 0.405 119.504 119.070 0.049 0.000 2.689 92 H HA 0.438 4.994 4.556 -0.000 0.000 0.346 92 H C -0.612 174.817 175.328 0.168 0.000 1.037 92 H CA -0.529 55.616 56.048 0.161 0.000 1.234 92 H CB 1.691 31.605 29.762 0.254 0.000 1.572 92 H HN -0.055 nan 8.280 nan 0.000 0.524 93 I N 4.674 125.377 120.570 0.222 0.000 2.436 93 I HA 0.334 4.504 4.170 -0.000 0.000 0.289 93 I C -0.217 175.916 176.117 0.027 0.000 1.010 93 I CA -0.500 60.868 61.300 0.113 0.000 1.098 93 I CB 1.953 39.961 38.000 0.014 0.000 1.266 93 I HN 0.312 nan 8.210 nan 0.000 0.434 94 I N 6.791 127.302 120.570 -0.099 0.000 2.433 94 I HA 0.459 4.629 4.170 -0.000 0.000 0.292 94 I C -0.452 175.325 176.117 -0.568 0.000 1.001 94 I CA -0.567 60.448 61.300 -0.476 0.000 1.119 94 I CB 2.125 39.636 38.000 -0.815 0.000 1.289 94 I HN 0.366 nan 8.210 nan 0.000 0.438 95 I N 5.607 125.857 120.570 -0.533 0.000 2.339 95 I HA 0.297 4.467 4.170 -0.000 0.000 0.290 95 I C -0.601 175.244 176.117 -0.453 0.000 0.994 95 I CA -0.394 60.669 61.300 -0.393 0.000 1.191 95 I CB 1.600 39.477 38.000 -0.204 0.000 1.343 95 I HN 0.552 nan 8.210 nan 0.000 0.458 96 C N 5.905 124.940 119.300 -0.442 0.000 2.319 96 C HA 0.832 5.292 4.460 -0.000 0.000 0.323 96 C C 0.660 175.650 174.990 0.000 0.000 1.277 96 C CA -0.134 58.758 59.018 -0.210 0.000 1.517 96 C CB 0.044 27.635 27.740 -0.249 0.000 2.206 96 C HN 0.948 nan 8.230 nan 0.000 0.486 97 G N 3.098 111.891 108.800 -0.011 0.000 2.705 97 G HA2 0.793 4.753 3.960 -0.000 0.000 0.299 97 G HA3 0.793 4.753 3.960 -0.000 0.000 0.299 97 G C -1.208 173.574 174.900 -0.197 0.000 1.315 97 G CA -0.330 44.711 45.100 -0.098 0.000 1.045 97 G HN 1.091 nan 8.290 nan 0.000 0.517 98 H N -3.065 115.818 119.070 -0.311 0.000 3.064 98 H HA 0.613 5.169 4.556 -0.000 0.000 0.352 98 H C -0.025 175.134 175.328 -0.281 0.000 1.260 98 H CA -0.407 55.313 56.048 -0.545 0.000 1.160 98 H CB 0.510 29.764 29.762 -0.845 0.000 1.879 98 H HN 0.705 nan 8.280 nan 0.000 0.544 99 T N -0.634 113.878 114.554 -0.071 0.000 2.813 99 T HA 0.153 4.503 4.350 -0.000 0.000 0.297 99 T C 0.511 175.274 174.700 0.105 0.000 1.036 99 T CA 0.032 62.120 62.100 -0.019 0.000 1.044 99 T CB 0.168 69.053 68.868 0.028 0.000 0.993 99 T HN 1.008 nan 8.240 nan 0.000 0.535 100 N N -0.773 117.958 118.700 0.053 0.000 2.696 100 N HA -0.177 4.563 4.740 -0.000 0.000 0.256 100 N C -0.615 175.011 175.510 0.192 0.000 1.031 100 N CA 0.552 53.712 53.050 0.184 0.000 0.730 100 N CB -1.543 37.061 38.487 0.196 0.000 0.894 100 N HN 0.932 nan 8.380 nan 0.000 0.544 101 C N 0.398 119.648 119.300 -0.083 0.000 2.285 101 C HA 0.725 5.185 4.460 -0.000 0.000 0.335 101 C C 2.179 177.171 174.990 0.003 0.000 1.267 101 C CA 0.037 58.998 59.018 -0.095 0.000 1.762 101 C CB -0.131 27.307 27.740 -0.503 0.000 2.365 101 C HN 0.664 nan 8.230 nan 0.000 0.527 102 G N 4.248 113.149 108.800 0.168 0.000 2.446 102 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.217 102 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.217 102 G C 1.598 176.562 174.900 0.106 0.000 1.168 102 G CA 1.133 46.342 45.100 0.182 0.000 0.771 102 G HN 1.067 nan 8.290 nan 0.000 0.551 103 G N 1.215 110.052 108.800 0.061 0.000 2.446 103 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 103 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 103 G C 1.683 176.591 174.900 0.013 0.000 1.168 103 G CA 0.992 46.129 45.100 0.063 0.000 0.771 103 G HN 0.310 nan 8.290 nan 0.000 0.551 104 I N 0.822 121.333 120.570 -0.097 0.000 2.163 104 I HA -0.152 4.018 4.170 -0.000 0.000 0.243 104 I C 2.507 178.517 176.117 -0.179 0.000 1.085 104 I CA 1.275 62.458 61.300 -0.194 0.000 1.347 104 I CB -1.336 36.455 38.000 -0.347 0.000 1.044 104 I HN 0.226 nan 8.210 nan 0.000 0.408 105 H N 0.836 119.872 119.070 -0.056 0.000 2.321 105 H HA -0.044 4.512 4.556 -0.000 0.000 0.300 105 H C 2.286 177.607 175.328 -0.013 0.000 1.087 105 H CA 1.669 57.690 56.048 -0.045 0.000 1.319 105 H CB -0.327 29.423 29.762 -0.020 0.000 1.379 105 H HN 0.308 nan 8.280 nan 0.000 0.501 106 A N 1.203 124.107 122.820 0.141 0.000 1.940 106 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 106 A C 2.707 180.353 177.584 0.104 0.000 1.176 106 A CA 1.856 53.959 52.037 0.110 0.000 0.631 106 A CB -0.822 18.239 19.000 0.102 0.000 0.814 106 A HN 0.452 nan 8.150 nan 0.000 0.446 107 A N -0.554 122.316 122.820 0.084 0.000 1.933 107 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 107 A C 2.194 179.863 177.584 0.142 0.000 1.175 107 A CA 1.775 53.874 52.037 0.104 0.000 0.628 107 A CB -0.499 18.542 19.000 0.068 0.000 0.814 107 A HN 0.553 nan 8.150 nan 0.000 0.444 108 M N -0.360 119.264 119.600 0.041 0.000 2.447 108 M HA 0.145 4.625 4.480 -0.000 0.000 0.264 108 M C 1.151 177.569 176.300 0.196 0.000 1.095 108 M CA 0.368 55.685 55.300 0.029 0.000 1.125 108 M CB -0.307 32.120 32.600 -0.288 0.000 1.389 108 M HN 0.373 nan 8.290 nan 0.000 0.459 109 A N 0.834 123.741 122.820 0.145 0.000 2.407 109 A HA 0.053 4.373 4.320 -0.000 0.000 0.248 109 A C 0.586 178.256 177.584 0.144 0.000 1.082 109 A CA -0.310 51.806 52.037 0.133 0.000 0.785 109 A CB 0.266 19.323 19.000 0.096 0.000 1.020 109 A HN 0.250 nan 8.150 nan 0.000 0.489 110 D N 0.706 121.178 120.400 0.121 0.000 2.249 110 D HA -0.018 4.622 4.640 -0.000 0.000 0.205 110 D C 0.052 176.397 176.300 0.075 0.000 0.962 110 D CA 0.790 54.850 54.000 0.100 0.000 0.860 110 D CB 0.123 40.972 40.800 0.082 0.000 0.955 110 D HN 0.550 nan 8.370 nan 0.000 0.505 111 K N 1.741 122.182 120.400 0.067 0.000 2.511 111 K HA -0.030 4.290 4.320 -0.000 0.000 0.280 111 K C -0.092 176.541 176.600 0.055 0.000 1.008 111 K CA 0.133 56.452 56.287 0.053 0.000 1.050 111 K CB 0.443 32.971 32.500 0.047 0.000 0.889 111 K HN -0.079 nan 8.250 nan 0.000 0.484 112 D N 3.609 124.036 120.400 0.044 0.000 2.339 112 D HA 0.065 4.705 4.640 -0.000 0.000 0.241 112 D C 0.306 176.630 176.300 0.041 0.000 1.183 112 D CA -0.186 53.840 54.000 0.043 0.000 0.859 112 D CB 0.480 41.300 40.800 0.034 0.000 1.067 112 D HN 0.377 nan 8.370 nan 0.000 0.484 113 L N 3.283 124.535 121.223 0.048 0.000 2.592 113 L HA 0.392 4.732 4.340 -0.000 0.000 0.227 113 L C 1.430 178.322 176.870 0.038 0.000 1.127 113 L CA 0.086 54.951 54.840 0.043 0.000 0.884 113 L CB -0.792 41.297 42.059 0.050 0.000 1.065 113 L HN 0.714 nan 8.230 nan 0.000 0.457 114 G N 0.220 109.044 108.800 0.039 0.000 2.418 114 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.206 114 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.206 114 G C 0.089 175.016 174.900 0.045 0.000 1.202 114 G CA -0.123 44.998 45.100 0.035 0.000 1.061 114 G HN -0.065 nan 8.290 nan 0.000 0.563 115 L N 0.361 121.608 121.223 0.041 0.000 2.043 115 L HA 0.018 4.358 4.340 -0.000 0.000 0.212 115 L C 2.745 179.667 176.870 0.086 0.000 1.075 115 L CA 3.136 58.009 54.840 0.055 0.000 0.752 115 L CB -0.652 41.429 42.059 0.037 0.000 0.891 115 L HN 0.891 nan 8.230 nan 0.000 0.432 116 I N 0.002 120.614 120.570 0.071 0.000 2.399 116 I HA -0.325 3.845 4.170 -0.000 0.000 0.254 116 I C 1.949 178.168 176.117 0.170 0.000 1.146 116 I CA 1.418 62.782 61.300 0.107 0.000 1.412 116 I CB -0.613 37.422 38.000 0.058 0.000 1.076 116 I HN 0.399 nan 8.210 nan 0.000 0.432 117 N N 1.062 119.835 118.700 0.120 0.000 2.166 117 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 117 N C 1.534 177.109 175.510 0.108 0.000 1.019 117 N CA 1.347 54.463 53.050 0.110 0.000 0.856 117 N CB -0.501 38.032 38.487 0.075 0.000 0.993 117 N HN 0.491 nan 8.380 nan 0.000 0.426 118 N N -0.212 118.557 118.700 0.114 0.000 2.142 118 N HA -0.175 4.565 4.740 -0.000 0.000 0.186 118 N C 1.585 177.167 175.510 0.119 0.000 1.023 118 N CA 0.637 53.736 53.050 0.083 0.000 0.852 118 N CB -0.409 38.135 38.487 0.096 0.000 0.998 118 N HN 0.467 nan 8.380 nan 0.000 0.424 119 W N 2.318 123.642 121.300 0.041 0.000 2.358 119 W HA -0.049 4.611 4.660 -0.000 0.000 0.303 119 W C 1.352 177.942 176.519 0.117 0.000 1.208 119 W CA 0.731 58.142 57.345 0.109 0.000 1.274 119 W CB -0.153 29.363 29.460 0.093 0.000 1.138 119 W HN 0.010 nan 8.180 nan 0.000 0.515 120 L N 0.671 122.045 121.223 0.252 0.000 2.552 120 L HA -0.132 4.208 4.340 -0.000 0.000 0.227 120 L C 2.345 179.242 176.870 0.046 0.000 1.146 120 L CA 0.061 54.989 54.840 0.147 0.000 0.858 120 L CB -0.687 41.483 42.059 0.186 0.000 0.969 120 L HN -0.062 nan 8.230 nan 0.000 0.451 121 L N -0.749 120.448 121.223 -0.042 0.000 2.191 121 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 121 L C 2.634 179.412 176.870 -0.153 0.000 1.103 121 L CA 0.781 55.558 54.840 -0.105 0.000 0.769 121 L CB -0.633 41.314 42.059 -0.187 0.000 0.908 121 L HN 0.420 nan 8.230 nan 0.000 0.438 122 H N -0.409 118.612 119.070 -0.082 0.000 2.389 122 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 122 H C 2.293 177.597 175.328 -0.039 0.000 1.081 122 H CA 1.167 57.146 56.048 -0.114 0.000 1.345 122 H CB 0.256 29.856 29.762 -0.270 0.000 1.393 122 H HN 0.239 nan 8.280 nan 0.000 0.520 123 I N 0.879 121.501 120.570 0.085 0.000 2.252 123 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 123 I C 2.415 178.647 176.117 0.191 0.000 1.102 123 I CA 0.915 62.276 61.300 0.102 0.000 1.385 123 I CB -0.725 37.317 38.000 0.070 0.000 1.064 123 I HN 0.157 nan 8.210 nan 0.000 0.414 124 R N 0.639 121.262 120.500 0.206 0.000 2.120 124 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 124 R C 1.782 178.248 176.300 0.275 0.000 1.123 124 R CA 1.326 57.618 56.100 0.320 0.000 0.975 124 R CB -0.220 30.215 30.300 0.227 0.000 0.866 124 R HN 0.392 nan 8.270 nan 0.000 0.446 125 D N 0.650 121.152 120.400 0.170 0.000 2.144 125 D HA -0.101 4.539 4.640 -0.000 0.000 0.200 125 D C 1.868 178.326 176.300 0.264 0.000 0.978 125 D CA 0.991 55.088 54.000 0.161 0.000 0.833 125 D CB -0.073 40.783 40.800 0.092 0.000 0.961 125 D HN 0.225 nan 8.370 nan 0.000 0.470 126 I N -0.016 120.715 120.570 0.267 0.000 2.315 126 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 126 I C 2.318 178.702 176.117 0.445 0.000 1.117 126 I CA 0.517 62.010 61.300 0.323 0.000 1.404 126 I CB -0.086 38.058 38.000 0.241 0.000 1.071 126 I HN 0.125 nan 8.210 nan 0.000 0.419 127 W N 1.863 123.272 121.300 0.182 0.000 2.333 127 W HA -0.305 4.355 4.660 -0.000 0.000 0.316 127 W C 2.419 179.046 176.519 0.180 0.000 1.215 127 W CA 1.347 58.788 57.345 0.161 0.000 1.278 127 W CB -1.170 28.362 29.460 0.121 0.000 1.154 127 W HN 0.188 nan 8.180 nan 0.000 0.486 128 F N 2.073 122.111 119.950 0.147 0.000 2.171 128 F HA -0.180 4.347 4.527 -0.000 0.000 0.300 128 F C 2.483 178.296 175.800 0.022 0.000 1.090 128 F CA 2.790 60.769 58.000 -0.034 0.000 1.293 128 F CB -0.713 38.238 39.000 -0.082 0.000 1.013 128 F HN -0.085 nan 8.300 nan 0.000 0.486 129 K N -0.926 119.605 120.400 0.218 0.000 2.280 129 K HA -0.171 4.149 4.320 -0.000 0.000 0.202 129 K C 0.510 176.910 176.600 -0.333 0.000 1.047 129 K CA 1.447 57.718 56.287 -0.026 0.000 0.942 129 K CB -0.278 32.222 32.500 0.001 0.000 0.739 129 K HN 0.423 nan 8.250 nan 0.000 0.457 130 H N -1.445 117.662 119.070 0.062 0.000 2.492 130 H HA 0.135 4.691 4.556 -0.000 0.000 0.264 130 H C 1.133 176.501 175.328 0.067 0.000 1.150 130 H CA 0.208 56.290 56.048 0.056 0.000 0.962 130 H CB 1.111 30.925 29.762 0.087 0.000 1.766 130 H HN 0.329 nan 8.280 nan 0.000 0.589 131 G N -0.012 108.786 108.800 -0.004 0.000 2.440 131 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 131 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 131 G C 1.417 176.356 174.900 0.065 0.000 1.154 131 G CA 0.755 45.833 45.100 -0.038 0.000 0.767 131 G HN 0.519 nan 8.290 nan 0.000 0.552 132 H N -0.084 118.936 119.070 -0.083 0.000 2.267 132 H HA -0.043 4.513 4.556 -0.000 0.000 0.297 132 H C 2.512 177.847 175.328 0.011 0.000 1.080 132 H CA 1.243 57.264 56.048 -0.044 0.000 1.278 132 H CB -0.081 29.647 29.762 -0.056 0.000 1.365 132 H HN 0.278 nan 8.280 nan 0.000 0.489 133 L N 0.662 121.887 121.223 0.004 0.000 1.956 133 L HA -0.249 4.091 4.340 -0.000 0.000 0.216 133 L C 2.533 179.416 176.870 0.020 0.000 1.073 133 L CA 1.644 56.445 54.840 -0.064 0.000 0.762 133 L CB -0.472 41.588 42.059 0.001 0.000 0.889 133 L HN 0.358 nan 8.230 nan 0.000 0.433 134 L N -0.132 121.156 121.223 0.108 0.000 2.129 134 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 134 L C 2.596 179.561 176.870 0.159 0.000 1.087 134 L CA 1.310 56.236 54.840 0.143 0.000 0.757 134 L CB -1.192 41.034 42.059 0.279 0.000 0.896 134 L HN 0.499 nan 8.230 nan 0.000 0.434 135 G N -0.186 108.712 108.800 0.164 0.000 2.402 135 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 135 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 135 G C 1.639 176.598 174.900 0.097 0.000 1.162 135 G CA 0.373 45.559 45.100 0.142 0.000 0.777 135 G HN 0.306 nan 8.290 nan 0.000 0.539 136 K N -0.826 119.616 120.400 0.070 0.000 2.442 136 K HA 0.128 4.448 4.320 -0.000 0.000 0.198 136 K C 0.518 177.129 176.600 0.019 0.000 1.042 136 K CA -0.329 55.977 56.287 0.032 0.000 0.958 136 K CB -0.023 32.459 32.500 -0.029 0.000 0.766 136 K HN 0.208 nan 8.250 nan 0.000 0.474 137 L N 0.246 121.486 121.223 0.027 0.000 2.418 137 L HA 0.119 4.459 4.340 -0.000 0.000 0.265 137 L C 0.090 176.976 176.870 0.027 0.000 1.143 137 L CA 0.177 55.026 54.840 0.015 0.000 0.809 137 L CB 1.474 43.537 42.059 0.007 0.000 1.124 137 L HN -0.177 nan 8.230 nan 0.000 0.456 138 S N 3.414 119.123 115.700 0.016 0.000 2.565 138 S HA 0.272 4.742 4.470 -0.000 0.000 0.276 138 S C -1.666 172.948 174.600 0.024 0.000 1.326 138 S CA -1.004 57.208 58.200 0.021 0.000 1.045 138 S CB 0.824 64.031 63.200 0.013 0.000 0.918 138 S HN 0.575 nan 8.310 nan 0.000 0.505 139 P HA -0.220 nan 4.420 nan 0.000 0.216 139 P C 1.185 178.499 177.300 0.024 0.000 1.167 139 P CA 1.526 64.650 63.100 0.039 0.000 0.933 139 P CB -0.045 31.680 31.700 0.043 0.000 0.793 140 E N -0.784 119.429 120.200 0.021 0.000 2.526 140 E HA -0.141 4.209 4.350 -0.000 0.000 0.198 140 E C 1.064 177.671 176.600 0.012 0.000 1.091 140 E CA 1.055 57.468 56.400 0.021 0.000 0.880 140 E CB -0.575 29.137 29.700 0.020 0.000 0.873 140 E HN 0.218 nan 8.360 nan 0.000 0.527 141 K N 0.600 121.000 120.400 -0.000 0.000 2.399 141 K HA 0.223 4.543 4.320 -0.000 0.000 0.196 141 K C 2.023 178.597 176.600 -0.044 0.000 1.117 141 K CA 0.020 56.298 56.287 -0.016 0.000 0.965 141 K CB 0.216 32.708 32.500 -0.012 0.000 0.983 141 K HN 0.102 nan 8.250 nan 0.000 0.531 142 R N 1.175 121.645 120.500 -0.051 0.000 2.094 142 R HA -0.145 4.195 4.340 -0.000 0.000 0.239 142 R C 2.317 178.509 176.300 -0.179 0.000 1.137 142 R CA 1.752 57.789 56.100 -0.106 0.000 0.943 142 R CB -0.688 29.548 30.300 -0.107 0.000 0.850 142 R HN 0.123 nan 8.270 nan 0.000 0.433 143 A N 1.879 124.596 122.820 -0.171 0.000 1.896 143 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 143 A C 1.688 179.132 177.584 -0.234 0.000 1.206 143 A CA 2.298 54.190 52.037 -0.243 0.000 0.647 143 A CB -0.670 18.218 19.000 -0.187 0.000 0.828 143 A HN 0.249 nan 8.150 nan 0.000 0.455 144 D N -1.590 118.720 120.400 -0.151 0.000 2.219 144 D HA -0.085 4.555 4.640 -0.000 0.000 0.205 144 D C 1.784 178.008 176.300 -0.127 0.000 0.970 144 D CA 1.476 55.399 54.000 -0.129 0.000 0.851 144 D CB -0.266 40.492 40.800 -0.070 0.000 0.943 144 D HN 0.435 nan 8.370 nan 0.000 0.488 145 M N 0.178 119.703 119.600 -0.125 0.000 2.123 145 M HA -0.018 4.462 4.480 -0.000 0.000 0.263 145 M C 1.733 177.941 176.300 -0.154 0.000 1.069 145 M CA 0.999 56.227 55.300 -0.121 0.000 1.133 145 M CB -0.442 32.097 32.600 -0.101 0.000 1.356 145 M HN 0.042 nan 8.290 nan 0.000 0.415 146 L N -0.321 120.785 121.223 -0.195 0.000 2.131 146 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 146 L C 1.939 178.698 176.870 -0.185 0.000 1.092 146 L CA 2.057 56.770 54.840 -0.212 0.000 0.759 146 L CB -1.208 40.661 42.059 -0.318 0.000 0.903 146 L HN 0.383 nan 8.230 nan 0.000 0.435 147 T N -0.481 113.954 114.554 -0.199 0.000 2.788 147 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 147 T C 1.841 176.455 174.700 -0.143 0.000 1.044 147 T CA 1.802 63.786 62.100 -0.194 0.000 1.139 147 T CB -0.089 68.643 68.868 -0.227 0.000 0.867 147 T HN 0.405 nan 8.240 nan 0.000 0.454 148 K N 0.477 120.803 120.400 -0.123 0.000 2.076 148 K HA 0.191 4.511 4.320 -0.000 0.000 0.204 148 K C 2.200 178.745 176.600 -0.091 0.000 1.051 148 K CA 0.797 57.033 56.287 -0.086 0.000 0.949 148 K CB -0.160 32.295 32.500 -0.074 0.000 0.726 148 K HN 0.276 nan 8.250 nan 0.000 0.443 149 I N 1.834 122.321 120.570 -0.138 0.000 2.286 149 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 149 I C 2.239 178.304 176.117 -0.087 0.000 1.115 149 I CA 1.029 62.219 61.300 -0.184 0.000 1.392 149 I CB -0.392 37.399 38.000 -0.349 0.000 1.065 149 I HN 0.226 nan 8.210 nan 0.000 0.418 150 N N 1.048 119.705 118.700 -0.072 0.000 2.069 150 N HA -0.167 4.573 4.740 -0.000 0.000 0.191 150 N C 1.753 177.256 175.510 -0.012 0.000 1.031 150 N CA 1.488 54.520 53.050 -0.030 0.000 0.852 150 N CB -0.214 38.237 38.487 -0.060 0.000 1.018 150 N HN 0.079 nan 8.380 nan 0.000 0.423 151 V N 0.598 120.495 119.914 -0.028 0.000 2.343 151 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 151 V C 2.388 178.502 176.094 0.034 0.000 1.051 151 V CA 1.818 64.111 62.300 -0.012 0.000 1.036 151 V CB -1.164 30.649 31.823 -0.016 0.000 0.654 151 V HN 0.519 nan 8.190 nan 0.000 0.451 152 A N -0.351 122.500 122.820 0.052 0.000 1.883 152 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 152 A C 2.176 179.901 177.584 0.235 0.000 1.186 152 A CA 1.784 53.897 52.037 0.126 0.000 0.624 152 A CB -0.452 18.588 19.000 0.067 0.000 0.822 152 A HN 0.556 nan 8.150 nan 0.000 0.444 153 E N -0.226 120.102 120.200 0.214 0.000 2.153 153 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 153 E C 2.116 178.809 176.600 0.155 0.000 0.988 153 E CA 1.077 57.631 56.400 0.257 0.000 0.811 153 E CB -0.299 29.533 29.700 0.219 0.000 0.746 153 E HN 0.618 nan 8.360 nan 0.000 0.466 154 Q N 0.290 120.133 119.800 0.073 0.000 2.172 154 Q HA -0.043 4.297 4.340 -0.000 0.000 0.200 154 Q C 2.456 178.465 176.000 0.016 0.000 0.964 154 Q CA 0.617 56.425 55.803 0.007 0.000 0.855 154 Q CB -0.429 28.294 28.738 -0.024 0.000 0.918 154 Q HN 0.183 nan 8.270 nan 0.000 0.444 155 V N 0.325 120.274 119.914 0.057 0.000 2.427 155 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 155 V C 2.028 178.186 176.094 0.106 0.000 1.051 155 V CA 1.406 63.739 62.300 0.056 0.000 1.048 155 V CB -0.724 31.148 31.823 0.080 0.000 0.666 155 V HN 0.223 nan 8.190 nan 0.000 0.456 156 Y N 2.032 122.315 120.300 -0.029 0.000 2.200 156 Y HA -0.168 4.382 4.550 -0.000 0.000 0.290 156 Y C 2.494 178.335 175.900 -0.099 0.000 1.137 156 Y CA 1.543 59.557 58.100 -0.143 0.000 1.163 156 Y CB -0.423 37.782 38.460 -0.425 0.000 0.988 156 Y HN 0.301 nan 8.280 nan 0.000 0.518 157 N N 0.158 118.820 118.700 -0.063 0.000 2.166 157 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 157 N C 1.906 177.356 175.510 -0.099 0.000 1.019 157 N CA 1.330 54.333 53.050 -0.078 0.000 0.856 157 N CB -0.726 37.714 38.487 -0.079 0.000 0.993 157 N HN 0.389 nan 8.380 nan 0.000 0.426 158 L N 0.990 122.160 121.223 -0.089 0.000 2.046 158 L HA 0.048 4.388 4.340 -0.000 0.000 0.208 158 L C 1.974 178.749 176.870 -0.159 0.000 1.077 158 L CA 1.634 56.407 54.840 -0.113 0.000 0.747 158 L CB -1.012 40.992 42.059 -0.092 0.000 0.896 158 L HN 0.135 nan 8.230 nan 0.000 0.432 159 G N -1.227 107.505 108.800 -0.114 0.000 2.598 159 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.215 159 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.215 159 G C 1.614 176.439 174.900 -0.126 0.000 1.131 159 G CA 0.367 45.418 45.100 -0.081 0.000 0.785 159 G HN 0.408 nan 8.290 nan 0.000 0.539 160 R N 0.305 120.678 120.500 -0.211 0.000 2.312 160 R HA 0.123 4.463 4.340 -0.000 0.000 0.205 160 R C 1.106 177.289 176.300 -0.196 0.000 0.904 160 R CA 0.413 56.373 56.100 -0.232 0.000 1.052 160 R CB 0.109 30.189 30.300 -0.367 0.000 1.014 160 R HN 0.353 nan 8.270 nan 0.000 0.503 161 T N -1.250 113.191 114.554 -0.188 0.000 2.900 161 T HA -0.020 4.330 4.350 -0.000 0.000 0.307 161 T C 1.513 176.105 174.700 -0.180 0.000 1.065 161 T CA -0.039 61.956 62.100 -0.174 0.000 1.105 161 T CB 1.571 70.334 68.868 -0.175 0.000 0.979 161 T HN 0.147 nan 8.240 nan 0.000 0.544 162 S N 2.030 117.637 115.700 -0.155 0.000 2.402 162 S HA -0.092 4.378 4.470 -0.000 0.000 0.229 162 S C 1.941 176.450 174.600 -0.152 0.000 1.021 162 S CA 0.634 58.754 58.200 -0.133 0.000 0.974 162 S CB -0.877 62.256 63.200 -0.111 0.000 0.800 162 S HN 0.720 nan 8.310 nan 0.000 0.484 163 I N 1.445 121.911 120.570 -0.174 0.000 2.127 163 I HA -0.148 4.022 4.170 -0.000 0.000 0.241 163 I C 2.486 178.448 176.117 -0.258 0.000 1.075 163 I CA 1.221 62.410 61.300 -0.186 0.000 1.334 163 I CB -0.551 37.342 38.000 -0.178 0.000 1.040 163 I HN 0.207 nan 8.210 nan 0.000 0.405 164 V N 0.769 120.472 119.914 -0.352 0.000 2.323 164 V HA -0.229 3.891 4.120 -0.000 0.000 0.244 164 V C 2.426 178.122 176.094 -0.664 0.000 1.041 164 V CA 1.681 63.613 62.300 -0.614 0.000 1.025 164 V CB -0.705 30.667 31.823 -0.752 0.000 0.656 164 V HN 0.358 nan 8.190 nan 0.000 0.451 165 K N 0.224 120.403 120.400 -0.369 0.000 2.063 165 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 165 K C 2.394 178.981 176.600 -0.022 0.000 1.048 165 K CA 1.820 58.062 56.287 -0.075 0.000 0.928 165 K CB -0.385 32.111 32.500 -0.008 0.000 0.713 165 K HN 0.369 nan 8.250 nan 0.000 0.442 166 S N 0.831 116.479 115.700 -0.088 0.000 2.402 166 S HA -0.103 4.367 4.470 -0.000 0.000 0.229 166 S C 2.083 176.653 174.600 -0.050 0.000 1.021 166 S CA 1.068 59.237 58.200 -0.052 0.000 0.974 166 S CB -0.139 63.020 63.200 -0.069 0.000 0.800 166 S HN 0.426 nan 8.310 nan 0.000 0.484 167 A N 1.400 124.142 122.820 -0.130 0.000 1.858 167 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 167 A C 1.883 179.473 177.584 0.010 0.000 1.190 167 A CA 1.219 53.182 52.037 -0.123 0.000 0.617 167 A CB -0.875 17.971 19.000 -0.258 0.000 0.827 167 A HN 0.599 nan 8.150 nan 0.000 0.443 168 W N -0.063 121.206 121.300 -0.051 0.000 2.333 168 W HA -0.137 4.523 4.660 0.000 0.000 0.316 168 W C 2.286 178.783 176.519 -0.038 0.000 1.215 168 W CA 1.559 58.877 57.345 -0.045 0.000 1.278 168 W CB -1.273 28.161 29.460 -0.043 0.000 1.154 168 W HN 0.553 nan 8.180 nan 0.000 0.486 169 E N 1.152 121.482 120.200 0.215 0.000 2.065 169 E HA -0.267 4.083 4.350 -0.000 0.000 0.201 169 E C 2.039 178.677 176.600 0.064 0.000 1.016 169 E CA 2.462 58.926 56.400 0.107 0.000 0.818 169 E CB -0.533 29.209 29.700 0.071 0.000 0.749 169 E HN 0.370 nan 8.360 nan 0.000 0.453 170 R N -0.668 119.859 120.500 0.046 0.000 2.346 170 R HA 0.139 4.479 4.340 -0.000 0.000 0.199 170 R C 0.783 177.099 176.300 0.026 0.000 1.015 170 R CA 0.708 56.822 56.100 0.023 0.000 1.058 170 R CB -0.511 29.791 30.300 0.003 0.000 0.921 170 R HN 0.197 nan 8.270 nan 0.000 0.475 171 G N 0.851 109.680 108.800 0.048 0.000 2.303 171 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 171 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 171 G C -0.573 174.351 174.900 0.040 0.000 1.106 171 G CA 0.124 45.250 45.100 0.042 0.000 0.900 171 G HN 0.544 nan 8.290 nan 0.000 0.495 172 Q N -0.411 119.428 119.800 0.064 0.000 2.312 172 Q HA 0.520 4.860 4.340 -0.000 0.000 0.263 172 Q C 0.250 176.301 176.000 0.085 0.000 0.995 172 Q CA -0.951 54.875 55.803 0.039 0.000 0.853 172 Q CB 0.980 29.715 28.738 -0.005 0.000 1.300 172 Q HN 0.317 nan 8.270 nan 0.000 0.448 173 K N 3.791 124.214 120.400 0.038 0.000 2.339 173 K HA 0.339 4.659 4.320 -0.000 0.000 0.286 173 K C -1.519 175.093 176.600 0.019 0.000 1.050 173 K CA -0.237 56.076 56.287 0.043 0.000 0.956 173 K CB 0.369 32.866 32.500 -0.006 0.000 0.990 173 K HN 0.496 nan 8.250 nan 0.000 0.475 174 L N 2.922 124.217 121.223 0.120 0.000 2.611 174 L HA 0.310 4.650 4.340 -0.000 0.000 0.260 174 L C -1.624 175.391 176.870 0.242 0.000 0.924 174 L CA -0.041 54.845 54.840 0.077 0.000 0.901 174 L CB 1.997 44.047 42.059 -0.015 0.000 1.369 174 L HN 0.702 nan 8.230 nan 0.000 0.415 175 S N 4.535 120.287 115.700 0.087 0.000 2.536 175 S HA 0.899 5.369 4.470 -0.000 0.000 0.298 175 S C -0.892 173.655 174.600 -0.087 0.000 1.083 175 S CA -0.871 57.374 58.200 0.076 0.000 0.995 175 S CB 1.733 64.992 63.200 0.099 0.000 1.058 175 S HN 0.669 nan 8.310 nan 0.000 0.488 176 L N 3.123 124.240 121.223 -0.177 0.000 2.329 176 L HA 0.608 4.948 4.340 -0.000 0.000 0.279 176 L C -0.392 176.209 176.870 -0.448 0.000 1.014 176 L CA -0.774 53.937 54.840 -0.216 0.000 0.814 176 L CB 1.331 43.379 42.059 -0.020 0.000 1.257 176 L HN 0.699 nan 8.230 nan 0.000 0.424 177 H N 1.449 120.453 119.070 -0.111 0.000 2.690 177 H HA 0.568 5.124 4.556 -0.000 0.000 0.368 177 H C -0.405 174.642 175.328 -0.469 0.000 1.150 177 H CA -0.799 55.084 56.048 -0.275 0.000 1.174 177 H CB 2.610 32.047 29.762 -0.541 0.000 1.684 177 H HN 0.749 nan 8.280 nan 0.000 0.538 178 G N 2.266 110.926 108.800 -0.233 0.000 2.883 178 G HA2 0.359 4.319 3.960 -0.000 0.000 0.285 178 G HA3 0.359 4.319 3.960 -0.000 0.000 0.285 178 G C -1.366 173.560 174.900 0.042 0.000 1.526 178 G CA -0.471 44.525 45.100 -0.173 0.000 1.062 178 G HN 0.305 nan 8.290 nan 0.000 0.550 179 W N 1.348 122.642 121.300 -0.009 0.000 2.850 179 W HA 0.790 5.450 4.660 -0.000 0.000 0.349 179 W C -0.640 175.888 176.519 0.014 0.000 1.133 179 W CA -1.351 56.003 57.345 0.015 0.000 1.117 179 W CB 1.827 31.306 29.460 0.031 0.000 1.442 179 W HN 0.283 nan 8.180 nan 0.000 0.575 180 V N 1.408 121.504 119.914 0.304 0.000 2.888 180 V HA 0.426 4.546 4.120 -0.000 0.000 0.309 180 V C -1.397 174.838 176.094 0.236 0.000 1.114 180 V CA -1.032 61.363 62.300 0.160 0.000 0.940 180 V CB 2.079 33.932 31.823 0.049 0.000 1.021 180 V HN 0.391 nan 8.190 nan 0.000 0.426 181 Y N 0.310 120.726 120.300 0.193 0.000 2.477 181 Y HA 0.744 5.294 4.550 -0.000 0.000 0.347 181 Y C -0.641 175.357 175.900 0.164 0.000 0.981 181 Y CA -1.532 56.677 58.100 0.180 0.000 1.033 181 Y CB 1.358 39.933 38.460 0.191 0.000 1.245 181 Y HN 0.624 nan 8.280 nan 0.000 0.455 182 D N 2.829 123.427 120.400 0.330 0.000 2.348 182 D HA 0.072 4.712 4.640 -0.000 0.000 0.253 182 D C 1.310 177.817 176.300 0.345 0.000 1.161 182 D CA 0.065 54.204 54.000 0.232 0.000 0.876 182 D CB 2.009 42.921 40.800 0.186 0.000 1.160 182 D HN 0.711 nan 8.370 nan 0.000 0.459 183 V N 2.351 122.422 119.914 0.261 0.000 2.720 183 V HA -0.169 3.951 4.120 -0.000 0.000 0.256 183 V C 1.497 177.694 176.094 0.170 0.000 1.082 183 V CA 1.098 63.559 62.300 0.270 0.000 1.101 183 V CB -0.515 31.407 31.823 0.165 0.000 0.693 183 V HN 0.425 nan 8.190 nan 0.000 0.479 184 N N 1.691 120.478 118.700 0.145 0.000 2.457 184 N HA -0.050 4.690 4.740 -0.000 0.000 0.180 184 N C 1.172 176.744 175.510 0.102 0.000 1.050 184 N CA 1.575 54.687 53.050 0.103 0.000 0.906 184 N CB 0.064 38.605 38.487 0.090 0.000 0.968 184 N HN 0.950 nan 8.380 nan 0.000 0.445 185 D N -2.758 117.727 120.400 0.141 0.000 2.486 185 D HA 0.148 4.788 4.640 -0.000 0.000 0.243 185 D C 1.071 177.365 176.300 -0.009 0.000 1.146 185 D CA 0.518 54.598 54.000 0.132 0.000 0.821 185 D CB -0.325 40.669 40.800 0.323 0.000 1.201 185 D HN 0.018 nan 8.370 nan 0.000 0.525 186 G N 0.169 108.994 108.800 0.041 0.000 2.168 186 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.257 186 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.257 186 G C -0.284 174.509 174.900 -0.177 0.000 0.997 186 G CA 0.065 45.079 45.100 -0.143 0.000 0.708 186 G HN 0.335 nan 8.290 nan 0.000 0.520 187 F N 0.522 120.506 119.950 0.056 0.000 2.413 187 F HA 0.468 4.995 4.527 -0.000 0.000 0.359 187 F C 1.319 177.174 175.800 0.091 0.000 1.122 187 F CA -0.694 57.326 58.000 0.035 0.000 1.160 187 F CB 0.788 39.800 39.000 0.020 0.000 1.146 187 F HN -0.047 nan 8.300 nan 0.000 0.514 188 L N 5.413 126.756 121.223 0.200 0.000 2.500 188 L HA 0.177 4.517 4.340 -0.000 0.000 0.272 188 L C -0.413 176.480 176.870 0.040 0.000 1.149 188 L CA -0.290 54.647 54.840 0.162 0.000 0.897 188 L CB 0.077 42.143 42.059 0.011 0.000 1.178 188 L HN 0.278 nan 8.230 nan 0.000 0.473 189 V N 2.893 122.869 119.914 0.104 0.000 2.417 189 V HA 0.185 4.305 4.120 -0.000 0.000 0.291 189 V C 0.108 176.235 176.094 0.054 0.000 1.024 189 V CA -0.795 61.524 62.300 0.031 0.000 0.861 189 V CB 1.856 33.719 31.823 0.066 0.000 0.985 189 V HN 0.594 nan 8.190 nan 0.000 0.436 190 D N 3.612 123.996 120.400 -0.028 0.000 2.390 190 D HA 0.080 4.720 4.640 -0.000 0.000 0.249 190 D C 0.684 177.084 176.300 0.166 0.000 1.144 190 D CA 0.007 54.097 54.000 0.151 0.000 0.880 190 D CB 1.569 42.421 40.800 0.088 0.000 1.182 190 D HN 0.445 nan 8.370 nan 0.000 0.451 191 Q N 2.277 122.212 119.800 0.225 0.000 2.425 191 Q HA 0.160 4.500 4.340 -0.000 0.000 0.204 191 Q C 1.336 177.390 176.000 0.090 0.000 0.933 191 Q CA 0.697 56.572 55.803 0.120 0.000 0.939 191 Q CB 0.928 29.725 28.738 0.099 0.000 1.044 191 Q HN 0.845 nan 8.270 nan 0.000 0.513 192 G N -0.393 108.485 108.800 0.130 0.000 2.307 192 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.210 192 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.210 192 G C 0.084 175.052 174.900 0.113 0.000 1.005 192 G CA -0.002 45.154 45.100 0.094 0.000 0.634 192 G HN 0.174 nan 8.290 nan 0.000 0.496 193 V N 3.038 123.032 119.914 0.134 0.000 2.408 193 V HA 0.751 4.871 4.120 -0.000 0.000 0.267 193 V C 0.347 176.533 176.094 0.154 0.000 1.047 193 V CA 0.173 62.563 62.300 0.151 0.000 0.937 193 V CB 1.414 33.350 31.823 0.188 0.000 0.999 193 V HN 0.453 nan 8.190 nan 0.000 0.472 194 M N 4.836 124.518 119.600 0.136 0.000 2.271 194 M HA 0.759 5.239 4.480 -0.000 0.000 0.285 194 M C -1.091 175.250 176.300 0.068 0.000 1.059 194 M CA -0.395 54.967 55.300 0.103 0.000 0.940 194 M CB 1.988 34.698 32.600 0.184 0.000 1.636 194 M HN 0.711 nan 8.290 nan 0.000 0.460 195 A N 2.670 125.515 122.820 0.042 0.000 2.449 195 A HA 0.785 5.105 4.320 -0.000 0.000 0.302 195 A C 0.190 177.816 177.584 0.070 0.000 1.048 195 A CA -0.159 51.915 52.037 0.061 0.000 0.708 195 A CB 1.125 20.242 19.000 0.195 0.000 1.274 195 A HN 0.892 nan 8.150 nan 0.000 0.410 196 T N -2.262 112.202 114.554 -0.150 0.000 3.058 196 T HA 0.489 4.839 4.350 -0.000 0.000 0.278 196 T C 0.335 174.487 174.700 -0.914 0.000 0.974 196 T CA 0.636 62.621 62.100 -0.192 0.000 0.893 196 T CB -0.698 68.106 68.868 -0.107 0.000 1.138 196 T HN 1.852 nan 8.240 nan 0.000 0.529 197 S N -0.219 114.608 115.700 -1.455 0.000 2.615 197 S HA 0.593 5.063 4.470 -0.000 0.000 0.268 197 S C 0.197 173.889 174.600 -1.514 0.000 1.146 197 S CA -0.943 56.123 58.200 -1.891 0.000 0.818 197 S CB 2.120 64.844 63.200 -0.793 0.000 1.111 197 S HN 0.037 nan 8.310 nan 0.000 0.465 198 R N 0.764 120.759 120.500 -0.843 0.000 2.148 198 R HA 0.056 4.396 4.340 -0.000 0.000 0.227 198 R C 1.429 177.658 176.300 -0.118 0.000 1.103 198 R CA 2.125 58.126 56.100 -0.166 0.000 0.983 198 R CB -0.785 29.566 30.300 0.083 0.000 0.874 198 R HN 0.773 nan 8.270 nan 0.000 0.451 199 E N -0.929 119.164 120.200 -0.178 0.000 2.047 199 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 199 E C 1.881 178.437 176.600 -0.073 0.000 0.987 199 E CA 2.012 58.356 56.400 -0.093 0.000 0.799 199 E CB -0.521 29.120 29.700 -0.099 0.000 0.752 199 E HN 0.564 nan 8.360 nan 0.000 0.449 200 T N -0.287 114.184 114.554 -0.140 0.000 2.915 200 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 200 T C 1.861 176.559 174.700 -0.004 0.000 1.071 200 T CA 0.797 62.850 62.100 -0.078 0.000 1.132 200 T CB -0.295 68.503 68.868 -0.117 0.000 0.878 200 T HN 0.071 nan 8.240 nan 0.000 0.479 201 L N 1.317 122.540 121.223 -0.000 0.000 1.994 201 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 201 L C 2.578 179.581 176.870 0.222 0.000 1.071 201 L CA 1.888 56.817 54.840 0.149 0.000 0.745 201 L CB -0.724 41.466 42.059 0.219 0.000 0.892 201 L HN 0.044 nan 8.230 nan 0.000 0.431 202 E N 0.028 120.342 120.200 0.189 0.000 2.058 202 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 202 E C 2.304 179.001 176.600 0.161 0.000 0.997 202 E CA 1.985 58.516 56.400 0.218 0.000 0.801 202 E CB -0.386 29.406 29.700 0.153 0.000 0.746 202 E HN 0.620 nan 8.360 nan 0.000 0.450 203 I N 1.236 121.862 120.570 0.092 0.000 2.113 203 I HA -0.291 3.879 4.170 -0.000 0.000 0.238 203 I C 2.590 178.738 176.117 0.051 0.000 1.070 203 I CA 1.614 62.947 61.300 0.055 0.000 1.332 203 I CB -0.473 37.542 38.000 0.026 0.000 1.044 203 I HN 0.075 nan 8.210 nan 0.000 0.402 204 S N 0.059 115.801 115.700 0.069 0.000 2.419 204 S HA -0.257 4.213 4.470 -0.000 0.000 0.233 204 S C 2.067 176.704 174.600 0.063 0.000 1.016 204 S CA 0.936 59.174 58.200 0.063 0.000 0.974 204 S CB -0.845 62.406 63.200 0.084 0.000 0.786 204 S HN 0.548 nan 8.310 nan 0.000 0.492 205 Y N 2.665 122.951 120.300 -0.023 0.000 2.184 205 Y HA 0.105 4.655 4.550 -0.000 0.000 0.290 205 Y C 2.455 178.280 175.900 -0.126 0.000 1.129 205 Y CA 1.287 59.323 58.100 -0.106 0.000 1.144 205 Y CB -0.345 37.959 38.460 -0.260 0.000 0.995 205 Y HN 0.118 nan 8.280 nan 0.000 0.513 206 R N 0.084 120.467 120.500 -0.194 0.000 2.081 206 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 206 R C 1.879 178.058 176.300 -0.202 0.000 1.131 206 R CA 1.430 57.389 56.100 -0.235 0.000 0.960 206 R CB -0.401 29.865 30.300 -0.057 0.000 0.856 206 R HN 0.392 nan 8.270 nan 0.000 0.436 207 N N 0.898 119.526 118.700 -0.119 0.000 2.106 207 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 207 N C 1.735 177.180 175.510 -0.109 0.000 1.029 207 N CA 1.475 54.474 53.050 -0.086 0.000 0.848 207 N CB -0.413 38.051 38.487 -0.039 0.000 1.007 207 N HN 0.195 nan 8.380 nan 0.000 0.423 208 A N 1.723 124.467 122.820 -0.127 0.000 1.883 208 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 208 A C 2.113 179.593 177.584 -0.173 0.000 1.186 208 A CA 1.062 53.029 52.037 -0.118 0.000 0.624 208 A CB -0.514 18.435 19.000 -0.085 0.000 0.822 208 A HN 0.123 nan 8.150 nan 0.000 0.444 209 I N -0.033 120.358 120.570 -0.298 0.000 2.226 209 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 209 I C 2.948 178.974 176.117 -0.152 0.000 1.100 209 I CA 1.344 62.487 61.300 -0.262 0.000 1.374 209 I CB -1.716 36.054 38.000 -0.382 0.000 1.057 209 I HN 0.369 nan 8.210 nan 0.000 0.413 210 A N 1.074 123.807 122.820 -0.145 0.000 1.883 210 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 210 A C 2.514 180.053 177.584 -0.075 0.000 1.186 210 A CA 1.713 53.695 52.037 -0.092 0.000 0.624 210 A CB -0.615 18.337 19.000 -0.080 0.000 0.822 210 A HN 0.331 nan 8.150 nan 0.000 0.444 211 R N -0.690 119.764 120.500 -0.075 0.000 2.066 211 R HA 0.014 4.354 4.340 -0.000 0.000 0.232 211 R C 2.046 178.308 176.300 -0.063 0.000 1.131 211 R CA 1.395 57.459 56.100 -0.059 0.000 0.955 211 R CB -0.524 29.746 30.300 -0.049 0.000 0.851 211 R HN 0.498 nan 8.270 nan 0.000 0.432 212 L N 0.499 121.675 121.223 -0.078 0.000 2.261 212 L HA -0.146 4.194 4.340 -0.000 0.000 0.216 212 L C 1.776 178.599 176.870 -0.079 0.000 1.114 212 L CA 0.950 55.740 54.840 -0.083 0.000 0.777 212 L CB -0.180 41.811 42.059 -0.115 0.000 0.910 212 L HN 0.135 nan 8.230 nan 0.000 0.440 213 S N -0.491 115.166 115.700 -0.072 0.000 2.607 213 S HA 0.171 4.641 4.470 -0.000 0.000 0.224 213 S C 0.853 175.412 174.600 -0.068 0.000 0.969 213 S CA 0.225 58.386 58.200 -0.065 0.000 0.927 213 S CB -0.172 62.996 63.200 -0.054 0.000 0.772 213 S HN 0.214 nan 8.310 nan 0.000 0.533 214 I N 2.841 123.375 120.570 -0.059 0.000 2.291 214 I HA 0.223 4.393 4.170 -0.000 0.000 0.292 214 I C -0.621 175.467 176.117 -0.049 0.000 1.064 214 I CA -0.178 61.091 61.300 -0.052 0.000 1.269 214 I CB 0.622 38.596 38.000 -0.043 0.000 1.418 214 I HN -0.003 nan 8.210 nan 0.000 0.485 215 L N 6.117 127.310 121.223 -0.051 0.000 2.289 215 L HA 0.396 4.736 4.340 -0.000 0.000 0.285 215 L C -0.160 176.689 176.870 -0.034 0.000 1.049 215 L CA -0.807 54.007 54.840 -0.044 0.000 0.804 215 L CB 0.934 42.963 42.059 -0.049 0.000 1.195 215 L HN 0.488 nan 8.230 nan 0.000 0.428 216 D N 1.916 122.299 120.400 -0.029 0.000 2.283 216 D HA -0.009 4.631 4.640 -0.000 0.000 0.248 216 D C 0.738 177.027 176.300 -0.018 0.000 1.072 216 D CA -0.305 53.682 54.000 -0.023 0.000 0.929 216 D CB 1.726 42.513 40.800 -0.022 0.000 1.182 216 D HN 0.602 nan 8.370 nan 0.000 0.433 217 E N 0.877 121.069 120.200 -0.015 0.000 2.333 217 E HA -0.219 4.131 4.350 -0.000 0.000 0.200 217 E C 0.655 177.250 176.600 -0.008 0.000 1.010 217 E CA 1.133 57.527 56.400 -0.010 0.000 0.841 217 E CB 0.114 29.809 29.700 -0.008 0.000 0.757 217 E HN 0.422 nan 8.360 nan 0.000 0.508 218 E N 0.514 120.708 120.200 -0.010 0.000 2.516 218 E HA -0.049 4.301 4.350 -0.000 0.000 0.199 218 E C 0.150 176.746 176.600 -0.008 0.000 1.069 218 E CA 0.045 56.440 56.400 -0.008 0.000 0.876 218 E CB -0.432 29.262 29.700 -0.010 0.000 0.843 218 E HN 0.323 nan 8.360 nan 0.000 0.530 219 N N 0.000 118.694 118.700 -0.010 0.000 1.763 219 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 219 N CA 0.000 53.044 53.050 -0.011 0.000 0.885 219 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 219 N HN 0.000 nan 8.380 nan 0.000 0.667