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 2a8c_1_D 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 RLSIL 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 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 D N 1.581 121.996 120.400 0.024 0.000 2.389 2 D HA -0.119 4.520 4.640 -0.000 0.000 0.221 2 D C 1.309 177.634 176.300 0.042 0.000 0.974 2 D CA 0.977 54.996 54.000 0.031 0.000 0.923 2 D CB 0.503 41.319 40.800 0.025 0.000 0.892 2 D HN 0.495 nan 8.370 nan 0.000 0.518 3 K N 0.199 120.619 120.400 0.034 0.000 2.015 3 K HA -0.195 4.124 4.320 -0.000 0.000 0.216 3 K C 2.184 178.814 176.600 0.050 0.000 1.052 3 K CA 1.133 57.439 56.287 0.031 0.000 0.937 3 K CB -0.022 32.490 32.500 0.019 0.000 0.719 3 K HN 0.185 nan 8.250 nan 0.000 0.446 4 I N 1.991 122.602 120.570 0.069 0.000 2.163 4 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 4 I C 2.055 178.300 176.117 0.214 0.000 1.085 4 I CA 1.726 63.100 61.300 0.122 0.000 1.347 4 I CB -1.073 37.016 38.000 0.148 0.000 1.044 4 I HN 0.234 nan 8.210 nan 0.000 0.408 5 K N 0.497 120.995 120.400 0.164 0.000 1.991 5 K HA -0.265 4.055 4.320 -0.000 0.000 0.212 5 K C 2.089 178.786 176.600 0.161 0.000 1.049 5 K CA 1.661 58.045 56.287 0.161 0.000 0.932 5 K CB -0.441 32.106 32.500 0.078 0.000 0.717 5 K HN 0.163 nan 8.250 nan 0.000 0.441 6 Q N 1.514 121.375 119.800 0.102 0.000 2.181 6 Q HA -0.121 4.219 4.340 -0.000 0.000 0.205 6 Q C 1.867 177.919 176.000 0.085 0.000 0.980 6 Q CA 1.225 57.077 55.803 0.082 0.000 0.862 6 Q CB -0.219 28.549 28.738 0.050 0.000 0.905 6 Q HN 0.411 nan 8.270 nan 0.000 0.429 7 L N -1.061 120.205 121.223 0.073 0.000 2.027 7 L HA -0.101 4.239 4.340 -0.000 0.000 0.206 7 L C 1.686 178.559 176.870 0.005 0.000 1.074 7 L CA 1.166 56.006 54.840 -0.000 0.000 0.745 7 L CB -0.209 41.810 42.059 -0.067 0.000 0.898 7 L HN 0.274 nan 8.230 nan 0.000 0.433 8 F N -0.051 119.933 119.950 0.057 0.000 2.234 8 F HA -0.118 4.409 4.527 -0.000 0.000 0.299 8 F C 2.517 178.387 175.800 0.118 0.000 1.087 8 F CA 1.098 59.147 58.000 0.081 0.000 1.340 8 F CB -0.555 38.474 39.000 0.049 0.000 1.031 8 F HN 0.145 nan 8.300 nan 0.000 0.500 9 A N -0.036 122.947 122.820 0.271 0.000 1.969 9 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 9 A C 1.956 179.672 177.584 0.221 0.000 1.169 9 A CA 1.936 54.105 52.037 0.220 0.000 0.635 9 A CB -0.710 18.377 19.000 0.145 0.000 0.810 9 A HN 0.353 nan 8.150 nan 0.000 0.445 10 N N 0.240 119.038 118.700 0.164 0.000 2.135 10 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 10 N C 1.745 177.376 175.510 0.202 0.000 1.027 10 N CA 1.303 54.435 53.050 0.137 0.000 0.849 10 N CB -0.447 38.075 38.487 0.058 0.000 1.002 10 N HN 0.635 nan 8.380 nan 0.000 0.425 11 N N -0.244 118.576 118.700 0.200 0.000 2.084 11 N HA -0.224 4.516 4.740 -0.000 0.000 0.190 11 N C 1.676 177.413 175.510 0.378 0.000 1.030 11 N CA 1.019 54.245 53.050 0.293 0.000 0.849 11 N CB -0.207 38.390 38.487 0.183 0.000 1.012 11 N HN 0.252 nan 8.380 nan 0.000 0.423 12 Y N 1.608 122.040 120.300 0.220 0.000 2.145 12 Y HA -0.144 4.406 4.550 -0.000 0.000 0.286 12 Y C 3.029 179.008 175.900 0.131 0.000 1.145 12 Y CA 1.974 60.173 58.100 0.166 0.000 1.148 12 Y CB -0.906 37.640 38.460 0.142 0.000 0.981 12 Y HN 0.046 nan 8.280 nan 0.000 0.507 13 S N -0.577 115.228 115.700 0.175 0.000 2.383 13 S HA -0.268 4.202 4.470 -0.000 0.000 0.229 13 S C 1.847 176.474 174.600 0.046 0.000 1.030 13 S CA 1.700 59.944 58.200 0.072 0.000 1.002 13 S CB -0.845 62.439 63.200 0.141 0.000 0.829 13 S HN 0.715 nan 8.310 nan 0.000 0.467 14 W N 1.932 123.218 121.300 -0.024 0.000 2.413 14 W HA 0.142 4.802 4.660 -0.000 0.000 0.315 14 W C 2.455 178.970 176.519 -0.008 0.000 1.186 14 W CA 1.455 58.787 57.345 -0.021 0.000 1.326 14 W CB -1.060 28.396 29.460 -0.007 0.000 1.153 14 W HN 0.269 nan 8.180 nan 0.000 0.489 15 A N -0.019 122.590 122.820 -0.351 0.000 2.019 15 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 15 A C 1.866 179.190 177.584 -0.434 0.000 1.164 15 A CA 2.042 53.731 52.037 -0.581 0.000 0.644 15 A CB -0.853 18.031 19.000 -0.193 0.000 0.805 15 A HN 0.511 nan 8.150 nan 0.000 0.449 16 Q N -0.088 119.455 119.800 -0.428 0.000 2.049 16 Q HA -0.110 4.230 4.340 -0.000 0.000 0.198 16 Q C 2.228 178.060 176.000 -0.280 0.000 0.971 16 Q CA 1.832 57.377 55.803 -0.431 0.000 0.833 16 Q CB -0.313 28.045 28.738 -0.633 0.000 0.896 16 Q HN 0.637 nan 8.270 nan 0.000 0.434 17 R N -0.707 119.646 120.500 -0.246 0.000 2.103 17 R HA -0.187 4.153 4.340 -0.000 0.000 0.242 17 R C 1.827 178.021 176.300 -0.178 0.000 1.142 17 R CA 1.877 57.877 56.100 -0.167 0.000 0.960 17 R CB -0.155 30.076 30.300 -0.116 0.000 0.858 17 R HN 0.316 nan 8.270 nan 0.000 0.439 18 M N 0.815 120.248 119.600 -0.278 0.000 2.086 18 M HA -0.141 4.339 4.480 -0.000 0.000 0.261 18 M C 2.178 178.428 176.300 -0.084 0.000 1.067 18 M CA 1.701 56.889 55.300 -0.187 0.000 1.116 18 M CB -1.003 31.453 32.600 -0.240 0.000 1.348 18 M HN 0.105 nan 8.290 nan 0.000 0.407 19 K N 1.150 121.476 120.400 -0.124 0.000 1.965 19 K HA -0.215 4.105 4.320 -0.000 0.000 0.220 19 K C 1.929 178.487 176.600 -0.069 0.000 1.046 19 K CA 2.246 58.475 56.287 -0.096 0.000 0.974 19 K CB -0.345 32.073 32.500 -0.137 0.000 0.738 19 K HN 0.471 nan 8.250 nan 0.000 0.444 20 E N 0.369 120.521 120.200 -0.081 0.000 2.114 20 E HA -0.306 4.043 4.350 -0.000 0.000 0.199 20 E C 1.825 178.401 176.600 -0.040 0.000 1.008 20 E CA 1.808 58.175 56.400 -0.055 0.000 0.810 20 E CB -0.421 29.244 29.700 -0.058 0.000 0.739 20 E HN 0.565 nan 8.360 nan 0.000 0.456 21 E N 1.704 121.876 120.200 -0.047 0.000 2.516 21 E HA -0.166 4.184 4.350 -0.000 0.000 0.199 21 E C -0.329 176.261 176.600 -0.017 0.000 1.069 21 E CA 0.246 56.627 56.400 -0.032 0.000 0.876 21 E CB -0.503 29.173 29.700 -0.040 0.000 0.843 21 E HN 0.381 nan 8.360 nan 0.000 0.530 22 N N 0.677 119.369 118.700 -0.013 0.000 2.573 22 N HA -0.198 4.542 4.740 -0.000 0.000 0.280 22 N C -1.577 173.948 175.510 0.026 0.000 1.187 22 N CA 0.317 53.372 53.050 0.007 0.000 0.717 22 N CB -0.673 37.817 38.487 0.006 0.000 0.899 22 N HN 0.033 nan 8.380 nan 0.000 0.546 23 S N 1.404 117.133 115.700 0.048 0.000 2.433 23 S HA 0.303 4.773 4.470 -0.000 0.000 0.310 23 S C 1.252 175.930 174.600 0.131 0.000 1.097 23 S CA -0.009 58.233 58.200 0.071 0.000 1.103 23 S CB 1.086 64.313 63.200 0.045 0.000 0.992 23 S HN 0.434 nan 8.310 nan 0.000 0.469 24 T N 3.226 117.844 114.554 0.106 0.000 3.380 24 T HA 0.016 4.366 4.350 -0.000 0.000 0.250 24 T C 1.209 175.977 174.700 0.114 0.000 1.082 24 T CA -0.036 62.131 62.100 0.111 0.000 0.968 24 T CB -0.599 68.314 68.868 0.076 0.000 1.027 24 T HN 0.732 nan 8.240 nan 0.000 0.575 25 Y N 1.984 122.254 120.300 -0.050 0.000 2.128 25 Y HA -0.080 4.469 4.550 -0.000 0.000 0.284 25 Y C 1.336 177.109 175.900 -0.210 0.000 1.154 25 Y CA 0.708 58.694 58.100 -0.189 0.000 1.149 25 Y CB -0.656 37.579 38.460 -0.375 0.000 0.976 25 Y HN 0.345 nan 8.280 nan 0.000 0.505 26 F N 0.303 120.152 119.950 -0.169 0.000 2.325 26 F HA -0.014 4.513 4.527 -0.000 0.000 0.299 26 F C 2.505 178.230 175.800 -0.125 0.000 1.090 26 F CA 1.387 59.243 58.000 -0.238 0.000 1.392 26 F CB -0.478 38.461 39.000 -0.102 0.000 1.053 26 F HN -0.059 nan 8.300 nan 0.000 0.521 27 K N 0.871 121.336 120.400 0.109 0.000 2.025 27 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 27 K C 1.839 178.466 176.600 0.045 0.000 1.049 27 K CA 1.814 58.145 56.287 0.074 0.000 0.933 27 K CB -0.074 32.471 32.500 0.075 0.000 0.714 27 K HN 0.273 nan 8.250 nan 0.000 0.438 28 E N 0.944 121.166 120.200 0.037 0.000 2.047 28 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 28 E C 2.095 178.770 176.600 0.125 0.000 0.987 28 E CA 0.906 57.359 56.400 0.089 0.000 0.799 28 E CB -0.162 29.606 29.700 0.113 0.000 0.752 28 E HN 0.256 nan 8.360 nan 0.000 0.449 29 L N 0.890 122.080 121.223 -0.055 0.000 2.051 29 L HA -0.257 4.083 4.340 -0.000 0.000 0.214 29 L C 2.330 179.229 176.870 0.049 0.000 1.076 29 L CA 1.496 56.281 54.840 -0.091 0.000 0.758 29 L CB -0.270 41.546 42.059 -0.404 0.000 0.890 29 L HN 0.163 nan 8.230 nan 0.000 0.433 30 A N -0.746 122.096 122.820 0.036 0.000 2.067 30 A HA -0.201 4.118 4.320 -0.000 0.000 0.219 30 A C 1.775 179.383 177.584 0.041 0.000 1.158 30 A CA 1.629 53.695 52.037 0.048 0.000 0.661 30 A CB -0.440 18.587 19.000 0.044 0.000 0.801 30 A HN 0.542 nan 8.150 nan 0.000 0.452 31 D N -0.263 120.161 120.400 0.040 0.000 2.123 31 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 31 D C -0.016 176.207 176.300 -0.130 0.000 0.976 31 D CA 0.982 54.939 54.000 -0.072 0.000 0.831 31 D CB -0.424 40.278 40.800 -0.162 0.000 0.974 31 D HN 0.631 nan 8.370 nan 0.000 0.469 32 H N 1.322 120.405 119.070 0.022 0.000 2.923 32 H HA 0.189 4.745 4.556 -0.000 0.000 0.251 32 H C 1.153 176.489 175.328 0.014 0.000 1.741 32 H CA -0.050 56.018 56.048 0.033 0.000 1.387 32 H CB 0.084 29.881 29.762 0.059 0.000 1.740 32 H HN 0.085 nan 8.280 nan 0.000 0.544 33 Q N 0.905 120.740 119.800 0.059 0.000 2.119 33 Q HA -0.017 4.323 4.340 -0.000 0.000 0.201 33 Q C 0.079 176.080 176.000 0.002 0.000 0.972 33 Q CA 1.018 56.840 55.803 0.032 0.000 0.847 33 Q CB 0.493 29.232 28.738 0.002 0.000 0.903 33 Q HN 0.439 nan 8.270 nan 0.000 0.433 34 T N 2.480 117.003 114.554 -0.053 0.000 2.770 34 T HA 0.366 4.716 4.350 -0.000 0.000 0.283 34 T C -2.451 172.114 174.700 -0.225 0.000 0.988 34 T CA -1.480 60.527 62.100 -0.155 0.000 0.957 34 T CB 1.691 70.421 68.868 -0.230 0.000 0.930 34 T HN -0.048 nan 8.240 nan 0.000 0.443 35 P HA 0.285 nan 4.420 nan 0.000 0.273 35 P C 0.043 177.186 177.300 -0.261 0.000 1.250 35 P CA -0.263 62.801 63.100 -0.060 0.000 0.793 35 P CB 0.679 32.437 31.700 0.097 0.000 1.011 36 H N -2.375 116.669 119.070 -0.043 0.000 3.360 36 H HA 0.277 4.833 4.556 -0.000 0.000 0.262 36 H C -0.602 174.446 175.328 -0.468 0.000 1.149 36 H CA 0.118 55.974 56.048 -0.320 0.000 1.181 36 H CB 0.260 29.720 29.762 -0.503 0.000 1.564 36 H HN 0.332 nan 8.280 nan 0.000 0.565 37 Y N 0.512 120.986 120.300 0.290 0.000 2.457 37 Y HA 0.315 4.864 4.550 -0.000 0.000 0.343 37 Y C -1.061 175.019 175.900 0.299 0.000 0.994 37 Y CA -1.382 56.894 58.100 0.294 0.000 1.031 37 Y CB 1.763 40.402 38.460 0.298 0.000 1.246 37 Y HN -0.114 nan 8.280 nan 0.000 0.449 38 L N 4.271 125.744 121.223 0.416 0.000 2.264 38 L HA 0.435 4.775 4.340 -0.000 0.000 0.289 38 L C -1.269 175.827 176.870 0.377 0.000 1.044 38 L CA -0.781 54.298 54.840 0.398 0.000 0.807 38 L CB 0.560 42.801 42.059 0.304 0.000 1.192 38 L HN 0.783 nan 8.230 nan 0.000 0.425 39 W N 8.356 129.758 121.300 0.169 0.000 2.361 39 W HA 0.448 5.108 4.660 -0.000 0.000 0.314 39 W C -1.435 175.138 176.519 0.090 0.000 1.041 39 W CA -0.922 56.480 57.345 0.094 0.000 1.241 39 W CB 1.380 30.886 29.460 0.076 0.000 1.279 39 W HN 0.428 nan 8.180 nan 0.000 0.436 40 I N 7.110 127.658 120.570 -0.038 0.000 2.337 40 I HA 0.344 4.514 4.170 -0.000 0.000 0.285 40 I C 0.758 176.830 176.117 -0.076 0.000 1.041 40 I CA -0.152 61.177 61.300 0.050 0.000 1.199 40 I CB 0.616 38.651 38.000 0.059 0.000 1.370 40 I HN 0.407 nan 8.210 nan 0.000 0.470 41 G N 4.387 113.260 108.800 0.121 0.000 3.108 41 G HA2 0.439 4.399 3.960 -0.000 0.000 0.268 41 G HA3 0.439 4.399 3.960 -0.000 0.000 0.268 41 G C -1.321 173.664 174.900 0.141 0.000 1.361 41 G CA -0.441 44.765 45.100 0.176 0.000 1.047 41 G HN 0.554 nan 8.290 nan 0.000 0.540 42 C N -0.400 119.009 119.300 0.182 0.000 2.405 42 C HA 0.558 5.018 4.460 -0.000 0.000 0.365 42 C C 2.175 177.216 174.990 0.084 0.000 1.233 42 C CA -0.149 58.964 59.018 0.158 0.000 2.230 42 C CB 0.860 28.779 27.740 0.297 0.000 2.443 42 C HN 0.675 nan 8.230 nan 0.000 0.556 43 S N 2.310 118.040 115.700 0.050 0.000 2.440 43 S HA -0.135 4.334 4.470 -0.000 0.000 0.238 43 S C 1.370 175.975 174.600 0.009 0.000 1.010 43 S CA 1.449 59.650 58.200 0.001 0.000 0.972 43 S CB -0.272 62.912 63.200 -0.028 0.000 0.774 43 S HN 0.831 nan 8.310 nan 0.000 0.501 44 D N 1.181 121.609 120.400 0.046 0.000 2.182 44 D HA -0.081 4.559 4.640 -0.000 0.000 0.201 44 D C 1.016 177.277 176.300 -0.064 0.000 0.986 44 D CA 0.874 54.883 54.000 0.015 0.000 0.847 44 D CB -0.426 40.427 40.800 0.089 0.000 0.942 44 D HN 0.332 nan 8.370 nan 0.000 0.467 45 S N 0.217 115.866 115.700 -0.085 0.000 3.410 45 S HA -0.260 4.210 4.470 -0.000 0.000 0.369 45 S C 1.285 175.844 174.600 -0.068 0.000 0.961 45 S CA 0.122 58.286 58.200 -0.060 0.000 1.248 45 S CB -0.484 62.691 63.200 -0.043 0.000 0.914 45 S HN 0.177 nan 8.310 nan 0.000 0.497 46 R N 0.425 120.865 120.500 -0.100 0.000 2.088 46 R HA 0.004 4.344 4.340 -0.000 0.000 0.232 46 R C 0.996 177.296 176.300 -0.001 0.000 1.136 46 R CA 1.730 57.818 56.100 -0.020 0.000 0.926 46 R CB -0.785 29.533 30.300 0.031 0.000 0.837 46 R HN 0.464 nan 8.270 nan 0.000 0.429 47 V N 3.833 123.761 119.914 0.023 0.000 2.313 47 V HA 0.230 4.350 4.120 -0.000 0.000 0.278 47 V C -2.216 173.770 176.094 -0.181 0.000 1.017 47 V CA -2.028 60.193 62.300 -0.132 0.000 0.823 47 V CB 1.371 33.009 31.823 -0.308 0.000 1.010 47 V HN 0.101 nan 8.190 nan 0.000 0.443 48 P HA -0.034 nan 4.420 nan 0.000 0.264 48 P C 0.820 177.929 177.300 -0.319 0.000 1.173 48 P CA 0.426 63.399 63.100 -0.211 0.000 0.761 48 P CB 0.734 32.313 31.700 -0.201 0.000 0.794 49 A N 3.549 126.098 122.820 -0.452 0.000 1.972 49 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 49 A C 1.854 179.050 177.584 -0.648 0.000 1.169 49 A CA 1.580 53.103 52.037 -0.857 0.000 0.635 49 A CB -0.874 17.123 19.000 -1.673 0.000 0.810 49 A HN 0.522 nan 8.150 nan 0.000 0.446 50 E N -0.088 119.850 120.200 -0.437 0.000 2.118 50 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 50 E C 1.959 178.398 176.600 -0.268 0.000 0.992 50 E CA 1.615 57.831 56.400 -0.306 0.000 0.804 50 E CB -0.154 29.413 29.700 -0.222 0.000 0.741 50 E HN 0.730 nan 8.360 nan 0.000 0.458 51 K N 0.302 120.540 120.400 -0.271 0.000 2.005 51 K HA -0.025 4.295 4.320 -0.000 0.000 0.206 51 K C 2.009 178.459 176.600 -0.249 0.000 1.044 51 K CA 0.688 56.834 56.287 -0.235 0.000 0.942 51 K CB -0.182 32.185 32.500 -0.223 0.000 0.727 51 K HN 0.023 nan 8.250 nan 0.000 0.439 52 L N 0.925 121.972 121.223 -0.295 0.000 2.103 52 L HA -0.256 4.084 4.340 -0.000 0.000 0.215 52 L C 2.416 179.170 176.870 -0.193 0.000 1.080 52 L CA 2.128 56.810 54.840 -0.264 0.000 0.764 52 L CB -0.769 41.138 42.059 -0.253 0.000 0.890 52 L HN 0.509 nan 8.230 nan 0.000 0.435 53 T N -5.413 109.007 114.554 -0.223 0.000 3.022 53 T HA 0.027 4.377 4.350 -0.000 0.000 0.250 53 T C 0.911 175.513 174.700 -0.164 0.000 1.060 53 T CA 0.209 62.207 62.100 -0.170 0.000 1.013 53 T CB -0.445 68.302 68.868 -0.201 0.000 0.982 53 T HN 0.439 nan 8.240 nan 0.000 0.508 54 N N 0.698 119.293 118.700 -0.176 0.000 2.699 54 N HA -0.141 4.599 4.740 -0.000 0.000 0.256 54 N C -0.628 174.812 175.510 -0.117 0.000 0.993 54 N CA -0.230 52.736 53.050 -0.141 0.000 0.759 54 N CB -1.197 37.217 38.487 -0.122 0.000 0.906 54 N HN 0.545 nan 8.380 nan 0.000 0.541 55 L N 0.674 121.818 121.223 -0.131 0.000 2.454 55 L HA 0.274 4.614 4.340 -0.000 0.000 0.256 55 L C 0.605 177.424 176.870 -0.085 0.000 1.136 55 L CA -0.621 54.161 54.840 -0.096 0.000 0.804 55 L CB 0.708 42.703 42.059 -0.107 0.000 1.181 55 L HN 0.256 nan 8.230 nan 0.000 0.469 56 E N 2.727 122.877 120.200 -0.084 0.000 2.290 56 E HA 0.132 4.482 4.350 -0.000 0.000 0.277 56 E C -2.222 174.242 176.600 -0.225 0.000 1.035 56 E CA -1.809 54.480 56.400 -0.184 0.000 0.873 56 E CB -0.011 29.502 29.700 -0.313 0.000 1.029 56 E HN 0.263 nan 8.360 nan 0.000 0.419 57 P HA -0.155 nan 4.420 nan 0.000 0.261 57 P C 0.717 177.946 177.300 -0.118 0.000 1.173 57 P CA 0.990 64.047 63.100 -0.072 0.000 0.760 57 P CB 0.648 32.386 31.700 0.062 0.000 0.783 58 G N 2.992 111.783 108.800 -0.016 0.000 2.194 58 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.236 58 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.236 58 G C 0.908 175.873 174.900 0.110 0.000 0.987 58 G CA -0.162 44.971 45.100 0.054 0.000 0.635 58 G HN 0.503 nan 8.290 nan 0.000 0.520 59 E N -0.082 120.180 120.200 0.103 0.000 2.358 59 E HA 0.149 4.499 4.350 -0.000 0.000 0.195 59 E C 1.213 178.013 176.600 0.334 0.000 1.010 59 E CA 0.485 57.030 56.400 0.243 0.000 0.856 59 E CB 0.126 30.004 29.700 0.296 0.000 0.795 59 E HN 0.612 nan 8.360 nan 0.000 0.504 60 L N 0.908 122.280 121.223 0.248 0.000 2.307 60 L HA 0.315 4.655 4.340 -0.000 0.000 0.284 60 L C -0.328 176.740 176.870 0.330 0.000 1.023 60 L CA -0.850 54.165 54.840 0.291 0.000 0.810 60 L CB 0.944 43.080 42.059 0.130 0.000 1.231 60 L HN -0.156 nan 8.230 nan 0.000 0.423 61 F N 3.887 123.955 119.950 0.196 0.000 2.405 61 F HA 0.523 5.050 4.527 -0.000 0.000 0.355 61 F C -0.268 175.662 175.800 0.216 0.000 1.121 61 F CA -0.672 57.434 58.000 0.177 0.000 1.112 61 F CB 1.238 40.338 39.000 0.168 0.000 1.126 61 F HN 0.005 nan 8.300 nan 0.000 0.481 62 V N 5.783 125.653 119.914 -0.075 0.000 2.459 62 V HA 0.324 4.444 4.120 -0.000 0.000 0.295 62 V C -1.036 175.046 176.094 -0.019 0.000 1.029 62 V CA -0.793 61.521 62.300 0.024 0.000 0.874 62 V CB 1.510 33.349 31.823 0.026 0.000 0.985 62 V HN 0.736 nan 8.190 nan 0.000 0.438 63 H N 4.308 123.387 119.070 0.015 0.000 2.589 63 H HA 0.731 5.287 4.556 -0.000 0.000 0.351 63 H C -0.652 174.721 175.328 0.076 0.000 1.074 63 H CA -0.691 55.359 56.048 0.003 0.000 1.203 63 H CB 1.361 31.132 29.762 0.015 0.000 1.558 63 H HN 0.615 nan 8.280 nan 0.000 0.522 64 R N 3.668 123.813 120.500 -0.592 0.000 2.574 64 R HA 0.331 4.671 4.340 -0.000 0.000 0.288 64 R C -1.087 174.934 176.300 -0.465 0.000 1.004 64 R CA -0.979 54.899 56.100 -0.369 0.000 0.895 64 R CB 1.479 31.703 30.300 -0.127 0.000 1.191 64 R HN 0.910 nan 8.270 nan 0.000 0.444 65 N N -1.079 117.480 118.700 -0.235 0.000 2.774 65 N HA 0.248 4.988 4.740 -0.000 0.000 0.264 65 N C -1.135 174.416 175.510 0.068 0.000 1.415 65 N CA -0.887 52.110 53.050 -0.089 0.000 0.815 65 N CB 0.970 39.534 38.487 0.129 0.000 1.514 65 N HN 0.089 nan 8.380 nan 0.000 0.523 66 V N 0.550 120.510 119.914 0.077 0.000 2.425 66 V HA 0.406 4.526 4.120 -0.000 0.000 0.276 66 V C 0.963 177.292 176.094 0.392 0.000 1.017 66 V CA 0.874 63.290 62.300 0.194 0.000 1.062 66 V CB -0.725 31.147 31.823 0.082 0.000 0.997 66 V HN 1.174 nan 8.190 nan 0.000 0.476 67 A N 5.309 128.270 122.820 0.235 0.000 3.157 67 A HA -0.169 4.151 4.320 -0.000 0.000 0.237 67 A C 0.815 178.484 177.584 0.141 0.000 1.330 67 A CA 0.555 52.693 52.037 0.168 0.000 0.992 67 A CB -2.188 16.902 19.000 0.150 0.000 1.131 67 A HN 1.961 nan 8.150 nan 0.000 0.781 68 N N -1.448 117.350 118.700 0.163 0.000 2.688 68 N HA -0.220 4.520 4.740 -0.000 0.000 0.258 68 N C -0.333 175.234 175.510 0.096 0.000 1.016 68 N CA 1.487 54.609 53.050 0.120 0.000 0.747 68 N CB -1.322 37.208 38.487 0.072 0.000 0.895 68 N HN 0.860 nan 8.380 nan 0.000 0.543 69 Q N 0.051 119.938 119.800 0.145 0.000 2.227 69 Q HA 0.536 4.876 4.340 -0.000 0.000 0.245 69 Q C 0.084 176.089 176.000 0.008 0.000 0.926 69 Q CA -0.646 55.162 55.803 0.009 0.000 0.895 69 Q CB 2.301 30.934 28.738 -0.174 0.000 1.230 69 Q HN 0.278 nan 8.270 nan 0.000 0.450 70 V N 3.715 123.562 119.914 -0.112 0.000 2.383 70 V HA 0.303 4.423 4.120 -0.000 0.000 0.264 70 V C -0.168 175.766 176.094 -0.267 0.000 1.001 70 V CA -0.324 61.906 62.300 -0.117 0.000 0.828 70 V CB 0.630 32.406 31.823 -0.078 0.000 1.069 70 V HN 0.623 nan 8.190 nan 0.000 0.451 71 I N 3.671 124.028 120.570 -0.356 0.000 2.441 71 I HA 0.254 4.424 4.170 -0.000 0.000 0.287 71 I C 1.765 177.691 176.117 -0.318 0.000 1.049 71 I CA -0.430 60.535 61.300 -0.558 0.000 1.381 71 I CB 0.955 38.498 38.000 -0.762 0.000 1.409 71 I HN 0.591 nan 8.210 nan 0.000 0.523 72 H N 3.352 122.288 119.070 -0.223 0.000 2.400 72 H HA -0.154 4.402 4.556 -0.000 0.000 0.295 72 H C 1.612 176.865 175.328 -0.124 0.000 1.118 72 H CA 2.044 58.002 56.048 -0.151 0.000 1.256 72 H CB -0.507 29.187 29.762 -0.113 0.000 1.365 72 H HN 0.669 nan 8.280 nan 0.000 0.502 73 T N -1.587 112.976 114.554 0.015 0.000 3.248 73 T HA 0.106 4.456 4.350 -0.000 0.000 0.271 73 T C 0.049 174.771 174.700 0.036 0.000 1.005 73 T CA -0.472 61.639 62.100 0.020 0.000 0.902 73 T CB 0.036 68.942 68.868 0.064 0.000 1.102 73 T HN 0.001 nan 8.240 nan 0.000 0.548 74 D N 0.668 121.069 120.400 0.001 0.000 2.339 74 D HA 0.248 4.888 4.640 -0.000 0.000 0.241 74 D C 0.475 176.823 176.300 0.080 0.000 1.183 74 D CA -1.149 52.907 54.000 0.094 0.000 0.859 74 D CB 0.189 41.058 40.800 0.115 0.000 1.067 74 D HN 0.149 nan 8.370 nan 0.000 0.484 75 F N 3.447 123.424 119.950 0.046 0.000 2.216 75 F HA -0.160 4.366 4.527 -0.000 0.000 0.300 75 F C 2.111 177.914 175.800 0.005 0.000 1.085 75 F CA 0.839 58.852 58.000 0.021 0.000 1.326 75 F CB 0.023 39.038 39.000 0.024 0.000 1.027 75 F HN 0.439 nan 8.300 nan 0.000 0.497 76 N N 0.132 118.971 118.700 0.231 0.000 2.006 76 N HA -0.260 4.480 4.740 -0.000 0.000 0.196 76 N C 2.284 177.756 175.510 -0.064 0.000 1.057 76 N CA 1.915 55.037 53.050 0.120 0.000 0.853 76 N CB -1.121 37.458 38.487 0.153 0.000 1.051 76 N HN 0.403 nan 8.380 nan 0.000 0.423 77 C N 1.077 120.288 119.300 -0.148 0.000 2.413 77 C HA -0.017 4.443 4.460 -0.000 0.000 0.276 77 C C 3.023 177.889 174.990 -0.206 0.000 1.236 77 C CA 0.525 59.321 59.018 -0.370 0.000 1.735 77 C CB -1.420 26.221 27.740 -0.166 0.000 2.031 77 C HN 0.523 nan 8.230 nan 0.000 0.474 78 L N 0.528 121.663 121.223 -0.146 0.000 2.079 78 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 78 L C 2.792 179.580 176.870 -0.136 0.000 1.081 78 L CA 1.835 56.577 54.840 -0.164 0.000 0.752 78 L CB -0.576 41.338 42.059 -0.242 0.000 0.896 78 L HN 0.371 nan 8.230 nan 0.000 0.433 79 S N -0.701 114.937 115.700 -0.103 0.000 2.368 79 S HA -0.135 4.335 4.470 -0.000 0.000 0.224 79 S C 2.011 176.653 174.600 0.070 0.000 1.029 79 S CA 1.143 59.342 58.200 -0.001 0.000 0.988 79 S CB -0.132 63.127 63.200 0.098 0.000 0.838 79 S HN 0.177 nan 8.310 nan 0.000 0.462 80 V N 1.479 121.410 119.914 0.028 0.000 2.407 80 V HA -0.135 3.985 4.120 -0.000 0.000 0.248 80 V C 2.266 178.497 176.094 0.229 0.000 1.055 80 V CA 1.391 63.781 62.300 0.148 0.000 1.049 80 V CB -0.758 31.039 31.823 -0.043 0.000 0.662 80 V HN 0.329 nan 8.190 nan 0.000 0.455 81 V N -0.399 119.557 119.914 0.071 0.000 2.307 81 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 81 V C 2.509 178.620 176.094 0.028 0.000 1.045 81 V CA 2.082 64.407 62.300 0.043 0.000 1.024 81 V CB -0.655 31.143 31.823 -0.042 0.000 0.651 81 V HN 0.524 nan 8.190 nan 0.000 0.449 82 Q N -0.622 119.186 119.800 0.014 0.000 2.084 82 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 82 Q C 2.228 178.263 176.000 0.058 0.000 0.978 82 Q CA 2.197 58.000 55.803 0.000 0.000 0.844 82 Q CB -0.370 28.358 28.738 -0.017 0.000 0.898 82 Q HN 0.739 nan 8.270 nan 0.000 0.426 83 Y N 0.596 120.895 120.300 -0.002 0.000 2.114 83 Y HA -0.163 4.387 4.550 -0.000 0.000 0.284 83 Y C 2.195 178.043 175.900 -0.087 0.000 1.143 83 Y CA 1.983 60.076 58.100 -0.011 0.000 1.135 83 Y CB -0.668 37.836 38.460 0.074 0.000 0.980 83 Y HN 0.157 nan 8.280 nan 0.000 0.499 84 A N -0.727 122.077 122.820 -0.026 0.000 1.908 84 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 84 A C 2.329 179.790 177.584 -0.205 0.000 1.181 84 A CA 2.210 54.119 52.037 -0.214 0.000 0.627 84 A CB -1.268 17.779 19.000 0.078 0.000 0.818 84 A HN 0.358 nan 8.150 nan 0.000 0.445 85 V N 0.086 119.925 119.914 -0.125 0.000 2.283 85 V HA -0.135 3.985 4.120 -0.000 0.000 0.239 85 V C 2.106 178.109 176.094 -0.150 0.000 1.035 85 V CA 2.068 64.287 62.300 -0.135 0.000 1.018 85 V CB -0.765 30.979 31.823 -0.132 0.000 0.658 85 V HN 0.455 nan 8.190 nan 0.000 0.459 86 D N -0.233 120.089 120.400 -0.130 0.000 2.178 86 D HA -0.095 4.545 4.640 -0.000 0.000 0.202 86 D C 1.870 178.081 176.300 -0.147 0.000 0.974 86 D CA 1.098 55.030 54.000 -0.114 0.000 0.841 86 D CB 0.060 40.817 40.800 -0.072 0.000 0.953 86 D HN 0.332 nan 8.370 nan 0.000 0.478 87 V N -0.102 119.669 119.914 -0.239 0.000 2.743 87 V HA 0.049 4.169 4.120 -0.000 0.000 0.237 87 V C 2.158 178.006 176.094 -0.410 0.000 1.113 87 V CA 0.367 62.471 62.300 -0.325 0.000 1.141 87 V CB -0.038 31.519 31.823 -0.442 0.000 0.873 87 V HN 0.092 nan 8.190 nan 0.000 0.486 88 L N 0.006 120.892 121.223 -0.562 0.000 2.554 88 L HA 0.145 4.484 4.340 -0.000 0.000 0.226 88 L C 0.843 177.521 176.870 -0.320 0.000 1.137 88 L CA 0.211 54.755 54.840 -0.494 0.000 0.863 88 L CB -0.276 41.385 42.059 -0.662 0.000 0.985 88 L HN 0.287 nan 8.230 nan 0.000 0.451 89 K N 0.278 120.524 120.400 -0.256 0.000 3.069 89 K HA -0.173 4.147 4.320 -0.000 0.000 0.267 89 K C 0.069 176.576 176.600 -0.155 0.000 1.082 89 K CA 0.713 56.896 56.287 -0.174 0.000 0.782 89 K CB -2.330 30.087 32.500 -0.138 0.000 1.230 89 K HN 0.352 nan 8.250 nan 0.000 0.488 90 I N 0.893 121.361 120.570 -0.171 0.000 2.754 90 I HA -0.096 4.074 4.170 -0.000 0.000 0.285 90 I C 1.622 177.669 176.117 -0.116 0.000 1.166 90 I CA 0.642 61.868 61.300 -0.123 0.000 1.417 90 I CB 0.359 38.313 38.000 -0.077 0.000 1.382 90 I HN 0.148 nan 8.210 nan 0.000 0.588 91 E N 3.133 123.230 120.200 -0.172 0.000 2.526 91 E HA 0.134 4.484 4.350 -0.000 0.000 0.208 91 E C -0.707 175.610 176.600 -0.472 0.000 0.997 91 E CA 0.098 56.305 56.400 -0.320 0.000 0.961 91 E CB 0.486 29.936 29.700 -0.416 0.000 1.030 91 E HN 0.470 nan 8.360 nan 0.000 0.483 92 H N 0.380 119.526 119.070 0.127 0.000 2.906 92 H HA 0.364 4.920 4.556 -0.000 0.000 0.324 92 H C -0.595 174.857 175.328 0.207 0.000 0.973 92 H CA -0.455 55.729 56.048 0.226 0.000 1.321 92 H CB 1.067 30.991 29.762 0.270 0.000 1.535 92 H HN -0.030 nan 8.280 nan 0.000 0.518 93 I N 4.663 125.399 120.570 0.277 0.000 2.377 93 I HA 0.317 4.487 4.170 -0.000 0.000 0.293 93 I C 0.102 176.268 176.117 0.082 0.000 0.987 93 I CA -0.532 60.863 61.300 0.159 0.000 1.185 93 I CB 1.574 39.619 38.000 0.076 0.000 1.341 93 I HN 0.335 nan 8.210 nan 0.000 0.455 94 I N 7.174 127.693 120.570 -0.084 0.000 2.410 94 I HA 0.400 4.570 4.170 -0.000 0.000 0.286 94 I C -0.353 175.418 176.117 -0.576 0.000 1.009 94 I CA -0.380 60.643 61.300 -0.462 0.000 1.111 94 I CB 1.684 39.235 38.000 -0.748 0.000 1.262 94 I HN 0.384 nan 8.210 nan 0.000 0.443 95 I N 5.801 126.071 120.570 -0.500 0.000 2.331 95 I HA 0.293 4.463 4.170 -0.000 0.000 0.292 95 I C -0.406 175.422 176.117 -0.481 0.000 0.998 95 I CA -0.377 60.688 61.300 -0.391 0.000 1.267 95 I CB 1.516 39.405 38.000 -0.185 0.000 1.386 95 I HN 0.556 nan 8.210 nan 0.000 0.476 96 C N 6.027 125.043 119.300 -0.472 0.000 2.364 96 C HA 0.800 5.259 4.460 -0.000 0.000 0.324 96 C C 0.601 175.594 174.990 0.005 0.000 1.234 96 C CA -0.211 58.652 59.018 -0.260 0.000 1.417 96 C CB -0.057 27.422 27.740 -0.435 0.000 2.101 96 C HN 0.949 nan 8.230 nan 0.000 0.466 97 G N 3.174 112.001 108.800 0.045 0.000 2.531 97 G HA2 0.746 4.706 3.960 -0.000 0.000 0.313 97 G HA3 0.746 4.706 3.960 -0.000 0.000 0.313 97 G C -1.103 173.789 174.900 -0.014 0.000 1.238 97 G CA -0.330 44.791 45.100 0.034 0.000 0.994 97 G HN 1.135 nan 8.290 nan 0.000 0.493 98 H N -3.021 115.903 119.070 -0.243 0.000 3.079 98 H HA 0.581 5.137 4.556 -0.000 0.000 0.356 98 H C -0.053 175.110 175.328 -0.275 0.000 1.221 98 H CA -0.485 55.262 56.048 -0.503 0.000 1.185 98 H CB 0.709 30.016 29.762 -0.759 0.000 1.882 98 H HN 0.693 nan 8.280 nan 0.000 0.543 99 T N 0.129 114.520 114.554 -0.273 0.000 2.856 99 T HA 0.073 4.423 4.350 -0.000 0.000 0.306 99 T C 0.743 175.376 174.700 -0.113 0.000 1.062 99 T CA 0.096 62.091 62.100 -0.176 0.000 1.083 99 T CB 0.365 69.196 68.868 -0.062 0.000 0.984 99 T HN 1.116 nan 8.240 nan 0.000 0.542 100 N N -0.576 118.094 118.700 -0.050 0.000 2.754 100 N HA -0.214 4.526 4.740 -0.000 0.000 0.248 100 N C -0.388 175.168 175.510 0.078 0.000 1.093 100 N CA 0.106 53.218 53.050 0.104 0.000 0.699 100 N CB -1.330 37.227 38.487 0.116 0.000 1.016 100 N HN 0.859 nan 8.380 nan 0.000 0.552 101 C N 0.389 119.575 119.300 -0.190 0.000 2.555 101 C HA 0.424 4.884 4.460 -0.000 0.000 0.385 101 C C 2.255 177.285 174.990 0.066 0.000 1.296 101 C CA 0.267 59.134 59.018 -0.251 0.000 1.757 101 C CB -0.404 26.993 27.740 -0.572 0.000 2.445 101 C HN 0.543 nan 8.230 nan 0.000 0.571 102 G N 4.546 113.451 108.800 0.175 0.000 2.442 102 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.219 102 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.219 102 G C 1.580 176.561 174.900 0.136 0.000 1.141 102 G CA 1.041 46.250 45.100 0.182 0.000 0.763 102 G HN 1.011 nan 8.290 nan 0.000 0.554 103 G N 1.151 110.012 108.800 0.102 0.000 2.421 103 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 103 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 103 G C 1.650 176.580 174.900 0.050 0.000 1.171 103 G CA 0.885 46.045 45.100 0.100 0.000 0.775 103 G HN 0.307 nan 8.290 nan 0.000 0.543 104 I N 0.821 121.358 120.570 -0.055 0.000 2.226 104 I HA -0.112 4.058 4.170 -0.000 0.000 0.245 104 I C 2.425 178.437 176.117 -0.176 0.000 1.100 104 I CA 1.068 62.273 61.300 -0.159 0.000 1.374 104 I CB -1.268 36.544 38.000 -0.313 0.000 1.057 104 I HN 0.236 nan 8.210 nan 0.000 0.413 105 H N 0.667 119.706 119.070 -0.052 0.000 2.387 105 H HA -0.000 4.556 4.556 -0.000 0.000 0.299 105 H C 2.223 177.550 175.328 -0.002 0.000 1.090 105 H CA 1.560 57.582 56.048 -0.044 0.000 1.332 105 H CB 0.009 29.753 29.762 -0.031 0.000 1.386 105 H HN 0.296 nan 8.280 nan 0.000 0.516 106 A N 1.002 123.906 122.820 0.141 0.000 1.969 106 A HA 0.005 4.325 4.320 -0.000 0.000 0.218 106 A C 2.664 180.320 177.584 0.120 0.000 1.169 106 A CA 1.281 53.391 52.037 0.121 0.000 0.635 106 A CB -0.584 18.485 19.000 0.114 0.000 0.810 106 A HN 0.409 nan 8.150 nan 0.000 0.445 107 A N -0.482 122.402 122.820 0.108 0.000 1.972 107 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 107 A C 2.206 179.908 177.584 0.195 0.000 1.169 107 A CA 1.761 53.880 52.037 0.138 0.000 0.635 107 A CB -0.473 18.593 19.000 0.110 0.000 0.810 107 A HN 0.545 nan 8.150 nan 0.000 0.446 108 M N -0.405 119.260 119.600 0.108 0.000 2.287 108 M HA 0.135 4.615 4.480 -0.000 0.000 0.266 108 M C 1.339 177.780 176.300 0.236 0.000 1.079 108 M CA 0.491 55.874 55.300 0.138 0.000 1.146 108 M CB -0.382 32.087 32.600 -0.218 0.000 1.374 108 M HN 0.351 nan 8.290 nan 0.000 0.435 109 A N 1.328 124.240 122.820 0.154 0.000 2.531 109 A HA -0.034 4.286 4.320 -0.000 0.000 0.236 109 A C -0.083 177.589 177.584 0.146 0.000 1.062 109 A CA 0.124 52.243 52.037 0.137 0.000 0.760 109 A CB -0.054 19.008 19.000 0.103 0.000 0.995 109 A HN 0.312 nan 8.150 nan 0.000 0.501 110 D N 1.853 122.327 120.400 0.124 0.000 2.499 110 D HA 0.370 5.010 4.640 -0.000 0.000 0.225 110 D C -0.599 175.745 176.300 0.073 0.000 1.124 110 D CA 0.197 54.258 54.000 0.101 0.000 0.938 110 D CB -0.243 40.610 40.800 0.089 0.000 1.014 110 D HN 0.475 nan 8.370 nan 0.000 0.517 111 K N 1.649 122.092 120.400 0.071 0.000 2.557 111 K HA 0.168 4.488 4.320 -0.000 0.000 0.261 111 K C -1.398 175.235 176.600 0.055 0.000 0.932 111 K CA -0.897 55.423 56.287 0.055 0.000 0.829 111 K CB 1.950 34.482 32.500 0.052 0.000 1.358 111 K HN -0.003 nan 8.250 nan 0.000 0.430 112 D N 2.727 123.153 120.400 0.044 0.000 2.365 112 D HA 0.164 4.804 4.640 -0.000 0.000 0.237 112 D C 0.388 176.713 176.300 0.043 0.000 1.190 112 D CA -0.121 53.905 54.000 0.043 0.000 0.867 112 D CB 0.580 41.400 40.800 0.034 0.000 1.050 112 D HN 0.402 nan 8.370 nan 0.000 0.491 113 L N 2.855 124.109 121.223 0.051 0.000 2.592 113 L HA 0.359 4.699 4.340 -0.000 0.000 0.227 113 L C 1.493 178.389 176.870 0.044 0.000 1.127 113 L CA 0.120 54.989 54.840 0.048 0.000 0.884 113 L CB -0.658 41.436 42.059 0.058 0.000 1.065 113 L HN 0.671 nan 8.230 nan 0.000 0.457 114 G N 0.269 109.097 108.800 0.046 0.000 2.445 114 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.212 114 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.212 114 G C 0.186 175.118 174.900 0.054 0.000 1.217 114 G CA -0.105 45.020 45.100 0.042 0.000 1.002 114 G HN -0.054 nan 8.290 nan 0.000 0.574 115 L N 0.291 121.543 121.223 0.048 0.000 2.034 115 L HA -0.069 4.271 4.340 -0.000 0.000 0.217 115 L C 2.751 179.679 176.870 0.097 0.000 1.077 115 L CA 3.292 58.169 54.840 0.062 0.000 0.769 115 L CB -0.731 41.352 42.059 0.040 0.000 0.890 115 L HN 0.899 nan 8.230 nan 0.000 0.435 116 I N -0.157 120.464 120.570 0.085 0.000 2.423 116 I HA -0.308 3.862 4.170 -0.000 0.000 0.254 116 I C 2.120 178.353 176.117 0.193 0.000 1.151 116 I CA 1.322 62.699 61.300 0.128 0.000 1.421 116 I CB -0.659 37.388 38.000 0.078 0.000 1.079 116 I HN 0.408 nan 8.210 nan 0.000 0.431 117 N N 1.104 119.886 118.700 0.138 0.000 2.166 117 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 117 N C 1.515 177.106 175.510 0.135 0.000 1.019 117 N CA 1.378 54.505 53.050 0.127 0.000 0.856 117 N CB -0.560 37.979 38.487 0.087 0.000 0.993 117 N HN 0.526 nan 8.380 nan 0.000 0.426 118 N N 0.198 118.983 118.700 0.141 0.000 2.166 118 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 118 N C 1.620 177.248 175.510 0.196 0.000 1.019 118 N CA 0.574 53.700 53.050 0.126 0.000 0.856 118 N CB -0.351 38.213 38.487 0.129 0.000 0.993 118 N HN 0.495 nan 8.380 nan 0.000 0.426 119 W N 2.095 123.446 121.300 0.086 0.000 2.388 119 W HA -0.004 4.656 4.660 -0.000 0.000 0.294 119 W C 1.340 177.954 176.519 0.158 0.000 1.212 119 W CA 0.579 58.009 57.345 0.141 0.000 1.271 119 W CB -0.050 29.470 29.460 0.099 0.000 1.126 119 W HN 0.004 nan 8.180 nan 0.000 0.535 120 L N 0.596 121.973 121.223 0.258 0.000 2.478 120 L HA -0.134 4.206 4.340 -0.000 0.000 0.223 120 L C 2.392 179.302 176.870 0.067 0.000 1.140 120 L CA 0.093 55.023 54.840 0.149 0.000 0.842 120 L CB -0.727 41.447 42.059 0.193 0.000 0.953 120 L HN -0.079 nan 8.230 nan 0.000 0.452 121 L N -0.617 120.609 121.223 0.005 0.000 2.187 121 L HA -0.254 4.086 4.340 -0.000 0.000 0.213 121 L C 2.677 179.461 176.870 -0.143 0.000 1.100 121 L CA 0.980 55.771 54.840 -0.080 0.000 0.765 121 L CB -0.658 41.304 42.059 -0.161 0.000 0.904 121 L HN 0.424 nan 8.230 nan 0.000 0.437 122 H N -0.568 118.452 119.070 -0.083 0.000 2.389 122 H HA -0.096 4.460 4.556 -0.000 0.000 0.299 122 H C 2.279 177.582 175.328 -0.041 0.000 1.081 122 H CA 1.203 57.182 56.048 -0.115 0.000 1.345 122 H CB 0.280 29.883 29.762 -0.265 0.000 1.393 122 H HN 0.248 nan 8.280 nan 0.000 0.520 123 I N 0.859 121.481 120.570 0.088 0.000 2.252 123 I HA -0.190 3.979 4.170 -0.000 0.000 0.245 123 I C 2.396 178.639 176.117 0.210 0.000 1.102 123 I CA 0.933 62.302 61.300 0.114 0.000 1.385 123 I CB -0.739 37.316 38.000 0.091 0.000 1.064 123 I HN 0.153 nan 8.210 nan 0.000 0.414 124 R N 0.606 121.234 120.500 0.213 0.000 2.120 124 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 124 R C 1.763 178.196 176.300 0.223 0.000 1.123 124 R CA 1.257 57.535 56.100 0.296 0.000 0.975 124 R CB -0.199 30.206 30.300 0.175 0.000 0.866 124 R HN 0.402 nan 8.270 nan 0.000 0.446 125 D N 0.617 121.096 120.400 0.131 0.000 2.144 125 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 125 D C 1.874 178.309 176.300 0.225 0.000 0.978 125 D CA 0.998 55.065 54.000 0.112 0.000 0.833 125 D CB -0.035 40.788 40.800 0.038 0.000 0.961 125 D HN 0.220 nan 8.370 nan 0.000 0.470 126 I N 0.124 120.843 120.570 0.248 0.000 2.315 126 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 126 I C 2.335 178.714 176.117 0.437 0.000 1.117 126 I CA 0.484 61.973 61.300 0.315 0.000 1.404 126 I CB -0.079 38.074 38.000 0.255 0.000 1.071 126 I HN 0.122 nan 8.210 nan 0.000 0.419 127 W N 1.795 123.199 121.300 0.173 0.000 2.335 127 W HA -0.294 4.366 4.660 -0.000 0.000 0.311 127 W C 2.343 178.962 176.519 0.166 0.000 1.213 127 W CA 1.263 58.697 57.345 0.148 0.000 1.274 127 W CB -1.077 28.445 29.460 0.103 0.000 1.148 127 W HN 0.177 nan 8.180 nan 0.000 0.498 128 F N 1.989 122.004 119.950 0.109 0.000 2.186 128 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 128 F C 2.562 178.376 175.800 0.023 0.000 1.090 128 F CA 2.703 60.674 58.000 -0.048 0.000 1.307 128 F CB -0.736 38.195 39.000 -0.114 0.000 1.019 128 F HN -0.102 nan 8.300 nan 0.000 0.489 129 K N -0.820 119.757 120.400 0.295 0.000 2.152 129 K HA -0.199 4.120 4.320 -0.000 0.000 0.206 129 K C 0.846 177.319 176.600 -0.213 0.000 1.048 129 K CA 1.720 58.041 56.287 0.057 0.000 0.933 129 K CB -0.316 32.181 32.500 -0.005 0.000 0.721 129 K HN 0.400 nan 8.250 nan 0.000 0.447 130 H N -1.353 117.790 119.070 0.122 0.000 2.469 130 H HA 0.138 4.694 4.556 -0.000 0.000 0.286 130 H C 1.268 176.651 175.328 0.091 0.000 1.106 130 H CA 0.284 56.388 56.048 0.092 0.000 1.055 130 H CB 0.945 30.768 29.762 0.102 0.000 1.618 130 H HN 0.379 nan 8.280 nan 0.000 0.559 131 G N 0.320 109.149 108.800 0.048 0.000 2.442 131 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.219 131 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.219 131 G C 1.518 176.428 174.900 0.018 0.000 1.141 131 G CA 0.554 45.646 45.100 -0.013 0.000 0.763 131 G HN 0.458 nan 8.290 nan 0.000 0.554 132 H N 0.096 119.126 119.070 -0.066 0.000 2.321 132 H HA -0.052 4.504 4.556 -0.000 0.000 0.300 132 H C 2.509 177.843 175.328 0.009 0.000 1.087 132 H CA 1.611 57.636 56.048 -0.039 0.000 1.319 132 H CB -0.100 29.633 29.762 -0.049 0.000 1.379 132 H HN 0.289 nan 8.280 nan 0.000 0.501 133 L N 1.034 122.353 121.223 0.159 0.000 1.988 133 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 133 L C 2.477 179.370 176.870 0.038 0.000 1.071 133 L CA 1.450 56.351 54.840 0.103 0.000 0.744 133 L CB -0.961 41.173 42.059 0.124 0.000 0.893 133 L HN 0.239 nan 8.230 nan 0.000 0.433 134 L N -0.369 120.905 121.223 0.084 0.000 2.265 134 L HA -0.070 4.270 4.340 -0.000 0.000 0.215 134 L C 2.407 179.325 176.870 0.080 0.000 1.117 134 L CA 0.872 55.757 54.840 0.074 0.000 0.782 134 L CB -1.228 40.916 42.059 0.142 0.000 0.914 134 L HN 0.500 nan 8.230 nan 0.000 0.441 135 G N -0.030 108.801 108.800 0.052 0.000 2.484 135 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 135 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 135 G C 1.624 176.503 174.900 -0.034 0.000 1.130 135 G CA 0.140 45.251 45.100 0.018 0.000 0.784 135 G HN 0.335 nan 8.290 nan 0.000 0.543 136 K N -0.848 119.512 120.400 -0.067 0.000 2.366 136 K HA 0.127 4.447 4.320 -0.000 0.000 0.198 136 K C 0.115 176.695 176.600 -0.033 0.000 1.044 136 K CA -0.055 56.192 56.287 -0.066 0.000 0.973 136 K CB 0.091 32.544 32.500 -0.077 0.000 0.767 136 K HN 0.152 nan 8.250 nan 0.000 0.475 137 L N 0.351 121.562 121.223 -0.020 0.000 2.400 137 L HA 0.186 4.526 4.340 -0.000 0.000 0.264 137 L C 0.676 177.541 176.870 -0.009 0.000 1.061 137 L CA -0.537 54.291 54.840 -0.020 0.000 0.799 137 L CB 1.150 43.189 42.059 -0.033 0.000 1.240 137 L HN -0.024 nan 8.230 nan 0.000 0.461 138 S N -0.296 115.397 115.700 -0.012 0.000 2.632 138 S HA 0.416 4.886 4.470 -0.000 0.000 0.271 138 S C -1.991 172.602 174.600 -0.010 0.000 1.260 138 S CA -0.980 57.218 58.200 -0.003 0.000 1.010 138 S CB 0.959 64.157 63.200 -0.004 0.000 0.965 138 S HN 0.465 nan 8.310 nan 0.000 0.534 139 P HA -0.205 nan 4.420 nan 0.000 0.216 139 P C 1.518 178.803 177.300 -0.025 0.000 1.157 139 P CA 1.628 64.723 63.100 -0.009 0.000 0.880 139 P CB 0.029 31.742 31.700 0.022 0.000 0.791 140 E N -0.018 120.180 120.200 -0.003 0.000 2.013 140 E HA -0.266 4.084 4.350 -0.000 0.000 0.202 140 E C 1.733 178.320 176.600 -0.023 0.000 1.018 140 E CA 1.514 57.918 56.400 0.007 0.000 0.834 140 E CB -0.256 29.448 29.700 0.006 0.000 0.770 140 E HN -0.034 nan 8.360 nan 0.000 0.459 141 K N 0.490 120.870 120.400 -0.033 0.000 2.280 141 K HA -0.151 4.169 4.320 -0.000 0.000 0.202 141 K C 2.157 178.705 176.600 -0.086 0.000 1.047 141 K CA 0.795 57.052 56.287 -0.050 0.000 0.942 141 K CB -0.371 32.106 32.500 -0.038 0.000 0.739 141 K HN 0.206 nan 8.250 nan 0.000 0.457 142 R N 0.682 121.119 120.500 -0.106 0.000 2.092 142 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 142 R C 2.079 178.228 176.300 -0.251 0.000 1.119 142 R CA 1.214 57.211 56.100 -0.171 0.000 0.970 142 R CB -0.087 30.098 30.300 -0.191 0.000 0.864 142 R HN 0.147 nan 8.270 nan 0.000 0.440 143 A N 0.854 123.531 122.820 -0.239 0.000 1.930 143 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 143 A C 1.488 178.906 177.584 -0.277 0.000 1.175 143 A CA 1.942 53.783 52.037 -0.326 0.000 0.627 143 A CB -0.419 18.374 19.000 -0.345 0.000 0.815 143 A HN 0.434 nan 8.150 nan 0.000 0.443 144 D N -1.322 118.970 120.400 -0.180 0.000 2.144 144 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 144 D C 1.803 178.017 176.300 -0.143 0.000 0.978 144 D CA 1.504 55.417 54.000 -0.144 0.000 0.833 144 D CB -0.150 40.597 40.800 -0.088 0.000 0.961 144 D HN 0.406 nan 8.370 nan 0.000 0.470 145 M N 0.179 119.692 119.600 -0.144 0.000 2.236 145 M HA 0.061 4.541 4.480 -0.000 0.000 0.266 145 M C 1.534 177.737 176.300 -0.163 0.000 1.070 145 M CA 0.948 56.167 55.300 -0.134 0.000 1.137 145 M CB -0.122 32.408 32.600 -0.116 0.000 1.378 145 M HN 0.076 nan 8.290 nan 0.000 0.426 146 L N -0.461 120.638 121.223 -0.208 0.000 2.093 146 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 146 L C 1.914 178.679 176.870 -0.176 0.000 1.085 146 L CA 1.981 56.694 54.840 -0.212 0.000 0.755 146 L CB -1.262 40.608 42.059 -0.315 0.000 0.904 146 L HN 0.345 nan 8.230 nan 0.000 0.435 147 T N -0.197 114.238 114.554 -0.198 0.000 2.684 147 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 147 T C 1.866 176.492 174.700 -0.123 0.000 1.036 147 T CA 2.008 63.999 62.100 -0.181 0.000 1.148 147 T CB -0.143 68.593 68.868 -0.221 0.000 0.863 147 T HN 0.356 nan 8.240 nan 0.000 0.436 148 K N 0.517 120.850 120.400 -0.111 0.000 2.057 148 K HA 0.094 4.414 4.320 -0.000 0.000 0.206 148 K C 2.227 178.783 176.600 -0.072 0.000 1.050 148 K CA 1.039 57.283 56.287 -0.072 0.000 0.935 148 K CB -0.259 32.202 32.500 -0.067 0.000 0.715 148 K HN 0.313 nan 8.250 nan 0.000 0.439 149 I N 1.395 121.895 120.570 -0.117 0.000 2.315 149 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 149 I C 2.227 178.311 176.117 -0.056 0.000 1.117 149 I CA 0.925 62.134 61.300 -0.150 0.000 1.404 149 I CB -0.349 37.473 38.000 -0.296 0.000 1.071 149 I HN 0.223 nan 8.210 nan 0.000 0.419 150 N N 1.088 119.760 118.700 -0.046 0.000 2.069 150 N HA -0.178 4.562 4.740 -0.000 0.000 0.191 150 N C 1.761 177.279 175.510 0.013 0.000 1.031 150 N CA 1.637 54.684 53.050 -0.006 0.000 0.852 150 N CB -0.241 38.225 38.487 -0.035 0.000 1.018 150 N HN 0.074 nan 8.380 nan 0.000 0.423 151 V N 0.605 120.517 119.914 -0.002 0.000 2.332 151 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 151 V C 2.402 178.527 176.094 0.051 0.000 1.055 151 V CA 1.915 64.221 62.300 0.010 0.000 1.038 151 V CB -1.226 30.602 31.823 0.008 0.000 0.651 151 V HN 0.530 nan 8.190 nan 0.000 0.450 152 A N -0.634 122.230 122.820 0.073 0.000 1.902 152 A HA -0.193 4.126 4.320 -0.000 0.000 0.217 152 A C 2.214 179.953 177.584 0.259 0.000 1.181 152 A CA 1.620 53.749 52.037 0.152 0.000 0.623 152 A CB -0.385 18.677 19.000 0.104 0.000 0.818 152 A HN 0.524 nan 8.150 nan 0.000 0.443 153 E N -0.147 120.190 120.200 0.229 0.000 2.072 153 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 153 E C 2.250 178.944 176.600 0.156 0.000 0.985 153 E CA 1.096 57.649 56.400 0.255 0.000 0.801 153 E CB -0.345 29.487 29.700 0.220 0.000 0.750 153 E HN 0.590 nan 8.360 nan 0.000 0.452 154 Q N 0.462 120.310 119.800 0.080 0.000 2.050 154 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 154 Q C 2.516 178.537 176.000 0.035 0.000 0.980 154 Q CA 0.768 56.582 55.803 0.018 0.000 0.840 154 Q CB -0.866 27.866 28.738 -0.010 0.000 0.898 154 Q HN 0.163 nan 8.270 nan 0.000 0.424 155 V N 0.581 120.536 119.914 0.069 0.000 2.332 155 V HA -0.270 3.849 4.120 -0.000 0.000 0.248 155 V C 2.109 178.276 176.094 0.122 0.000 1.055 155 V CA 1.850 64.197 62.300 0.078 0.000 1.038 155 V CB -0.772 31.112 31.823 0.102 0.000 0.651 155 V HN 0.271 nan 8.190 nan 0.000 0.450 156 Y N 1.805 122.089 120.300 -0.027 0.000 2.274 156 Y HA -0.167 4.383 4.550 -0.000 0.000 0.290 156 Y C 2.425 178.275 175.900 -0.084 0.000 1.145 156 Y CA 1.528 59.544 58.100 -0.140 0.000 1.203 156 Y CB -0.349 37.829 38.460 -0.469 0.000 0.984 156 Y HN 0.340 nan 8.280 nan 0.000 0.533 157 N N -0.045 118.625 118.700 -0.050 0.000 2.216 157 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 157 N C 1.883 177.348 175.510 -0.075 0.000 1.017 157 N CA 1.166 54.179 53.050 -0.062 0.000 0.861 157 N CB -0.713 37.738 38.487 -0.060 0.000 0.986 157 N HN 0.375 nan 8.380 nan 0.000 0.428 158 L N 1.148 122.334 121.223 -0.063 0.000 2.046 158 L HA 0.037 4.377 4.340 -0.000 0.000 0.208 158 L C 1.925 178.722 176.870 -0.122 0.000 1.077 158 L CA 1.698 56.489 54.840 -0.081 0.000 0.747 158 L CB -1.123 40.904 42.059 -0.054 0.000 0.896 158 L HN 0.147 nan 8.230 nan 0.000 0.432 159 G N -1.317 107.442 108.800 -0.069 0.000 2.598 159 G HA2 -0.157 3.802 3.960 -0.000 0.000 0.215 159 G HA3 -0.157 3.802 3.960 -0.000 0.000 0.215 159 G C 1.624 176.482 174.900 -0.071 0.000 1.131 159 G CA 0.341 45.428 45.100 -0.021 0.000 0.785 159 G HN 0.417 nan 8.290 nan 0.000 0.539 160 R N 0.250 120.645 120.500 -0.175 0.000 2.312 160 R HA 0.118 4.458 4.340 -0.000 0.000 0.205 160 R C 1.158 177.351 176.300 -0.178 0.000 0.904 160 R CA 0.431 56.405 56.100 -0.210 0.000 1.052 160 R CB 0.106 30.192 30.300 -0.357 0.000 1.014 160 R HN 0.353 nan 8.270 nan 0.000 0.503 161 T N -1.178 113.276 114.554 -0.166 0.000 2.903 161 T HA -0.029 4.321 4.350 -0.000 0.000 0.314 161 T C 1.500 176.102 174.700 -0.163 0.000 1.078 161 T CA -0.005 62.002 62.100 -0.156 0.000 1.114 161 T CB 1.563 70.340 68.868 -0.152 0.000 0.987 161 T HN 0.149 nan 8.240 nan 0.000 0.548 162 S N 1.978 117.593 115.700 -0.142 0.000 2.423 162 S HA -0.075 4.395 4.470 -0.000 0.000 0.231 162 S C 1.896 176.412 174.600 -0.141 0.000 1.014 162 S CA 0.502 58.628 58.200 -0.123 0.000 0.965 162 S CB -0.836 62.303 63.200 -0.102 0.000 0.785 162 S HN 0.720 nan 8.310 nan 0.000 0.495 163 I N 1.188 121.662 120.570 -0.161 0.000 2.163 163 I HA -0.106 4.063 4.170 -0.000 0.000 0.240 163 I C 2.479 178.449 176.117 -0.245 0.000 1.081 163 I CA 1.059 62.256 61.300 -0.172 0.000 1.353 163 I CB -0.477 37.427 38.000 -0.159 0.000 1.054 163 I HN 0.203 nan 8.210 nan 0.000 0.407 164 V N 0.920 120.636 119.914 -0.330 0.000 2.427 164 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 164 V C 2.424 178.112 176.094 -0.677 0.000 1.051 164 V CA 1.667 63.616 62.300 -0.586 0.000 1.048 164 V CB -0.644 30.767 31.823 -0.686 0.000 0.666 164 V HN 0.363 nan 8.190 nan 0.000 0.456 165 K N -0.143 120.043 120.400 -0.357 0.000 2.097 165 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 165 K C 2.342 178.918 176.600 -0.040 0.000 1.050 165 K CA 1.610 57.833 56.287 -0.107 0.000 0.938 165 K CB -0.246 32.241 32.500 -0.021 0.000 0.718 165 K HN 0.385 nan 8.250 nan 0.000 0.442 166 S N 0.821 116.464 115.700 -0.096 0.000 2.428 166 S HA -0.045 4.425 4.470 -0.000 0.000 0.230 166 S C 2.019 176.588 174.600 -0.052 0.000 1.014 166 S CA 0.880 59.050 58.200 -0.051 0.000 0.957 166 S CB 0.006 63.168 63.200 -0.063 0.000 0.784 166 S HN 0.385 nan 8.310 nan 0.000 0.499 167 A N 1.121 123.856 122.820 -0.141 0.000 1.902 167 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 167 A C 1.790 179.383 177.584 0.014 0.000 1.181 167 A CA 1.091 53.051 52.037 -0.129 0.000 0.623 167 A CB -0.751 18.088 19.000 -0.268 0.000 0.818 167 A HN 0.626 nan 8.150 nan 0.000 0.443 168 W N 0.275 121.559 121.300 -0.027 0.000 2.402 168 W HA -0.003 4.657 4.660 -0.000 0.000 0.286 168 W C 2.185 178.693 176.519 -0.019 0.000 1.221 168 W CA 0.869 58.201 57.345 -0.021 0.000 1.257 168 W CB -0.728 28.720 29.460 -0.019 0.000 1.120 168 W HN 0.421 nan 8.180 nan 0.000 0.551 169 E N 0.522 120.841 120.200 0.197 0.000 2.077 169 E HA -0.170 4.179 4.350 -0.000 0.000 0.193 169 E C 1.775 178.417 176.600 0.070 0.000 0.989 169 E CA 1.231 57.696 56.400 0.108 0.000 0.800 169 E CB -0.120 29.619 29.700 0.066 0.000 0.746 169 E HN 0.435 nan 8.360 nan 0.000 0.452 170 R N -0.683 119.851 120.500 0.056 0.000 2.391 170 R HA 0.254 4.594 4.340 -0.000 0.000 0.249 170 R C 1.095 177.421 176.300 0.042 0.000 0.957 170 R CA 0.629 56.750 56.100 0.035 0.000 1.093 170 R CB -0.125 30.183 30.300 0.013 0.000 1.156 170 R HN 0.063 nan 8.270 nan 0.000 0.526 171 G N 0.822 109.664 108.800 0.071 0.000 2.153 171 G HA2 -0.381 3.578 3.960 -0.000 0.000 0.252 171 G HA3 -0.381 3.578 3.960 -0.000 0.000 0.252 171 G C -0.112 174.833 174.900 0.075 0.000 0.994 171 G CA 0.398 45.540 45.100 0.071 0.000 0.698 171 G HN 0.568 nan 8.290 nan 0.000 0.521 172 Q N 0.028 119.877 119.800 0.082 0.000 2.352 172 Q HA 0.387 4.727 4.340 -0.000 0.000 0.260 172 Q C 0.621 176.691 176.000 0.116 0.000 0.976 172 Q CA -0.294 55.544 55.803 0.058 0.000 0.881 172 Q CB 0.414 29.157 28.738 0.010 0.000 1.235 172 Q HN 0.367 nan 8.270 nan 0.000 0.419 173 K N 3.924 124.367 120.400 0.071 0.000 2.316 173 K HA 0.288 4.608 4.320 -0.000 0.000 0.289 173 K C -1.582 175.064 176.600 0.077 0.000 1.070 173 K CA -0.338 56.001 56.287 0.087 0.000 0.928 173 K CB 0.305 32.827 32.500 0.037 0.000 1.039 173 K HN 0.395 nan 8.250 nan 0.000 0.480 174 L N 3.628 124.979 121.223 0.212 0.000 2.562 174 L HA 0.329 4.669 4.340 -0.000 0.000 0.266 174 L C -1.464 175.637 176.870 0.385 0.000 0.949 174 L CA -0.035 54.920 54.840 0.191 0.000 0.879 174 L CB 1.995 44.090 42.059 0.060 0.000 1.278 174 L HN 0.698 nan 8.230 nan 0.000 0.404 175 S N 5.105 120.968 115.700 0.271 0.000 2.503 175 S HA 0.882 5.352 4.470 -0.000 0.000 0.301 175 S C -0.808 173.965 174.600 0.288 0.000 1.087 175 S CA -0.812 57.583 58.200 0.326 0.000 1.042 175 S CB 1.453 64.907 63.200 0.424 0.000 1.043 175 S HN 0.609 nan 8.310 nan 0.000 0.489 176 L N 3.744 125.038 121.223 0.119 0.000 2.325 176 L HA 0.628 4.968 4.340 -0.000 0.000 0.278 176 L C -0.061 176.669 176.870 -0.234 0.000 1.023 176 L CA -0.777 54.102 54.840 0.066 0.000 0.811 176 L CB 1.221 43.351 42.059 0.118 0.000 1.249 176 L HN 0.720 nan 8.230 nan 0.000 0.431 177 H N 1.288 120.318 119.070 -0.066 0.000 2.806 177 H HA 0.514 5.070 4.556 -0.000 0.000 0.367 177 H C -0.567 174.500 175.328 -0.436 0.000 1.136 177 H CA -0.813 55.114 56.048 -0.202 0.000 1.178 177 H CB 2.662 32.199 29.762 -0.375 0.000 1.718 177 H HN 0.765 nan 8.280 nan 0.000 0.540 178 G N 2.143 110.827 108.800 -0.193 0.000 2.702 178 G HA2 0.399 4.359 3.960 -0.000 0.000 0.295 178 G HA3 0.399 4.359 3.960 -0.000 0.000 0.295 178 G C -1.441 173.500 174.900 0.069 0.000 1.446 178 G CA -0.418 44.588 45.100 -0.157 0.000 0.983 178 G HN 0.333 nan 8.290 nan 0.000 0.520 179 W N 1.216 122.513 121.300 -0.005 0.000 2.967 179 W HA 0.788 5.448 4.660 -0.000 0.000 0.342 179 W C -0.723 175.812 176.519 0.026 0.000 1.162 179 W CA -1.306 56.054 57.345 0.024 0.000 1.085 179 W CB 1.846 31.332 29.460 0.042 0.000 1.460 179 W HN 0.349 nan 8.180 nan 0.000 0.584 180 V N 1.205 121.317 119.914 0.329 0.000 2.932 180 V HA 0.416 4.536 4.120 -0.000 0.000 0.307 180 V C -1.439 174.804 176.094 0.247 0.000 1.147 180 V CA -1.046 61.364 62.300 0.185 0.000 0.951 180 V CB 2.162 34.024 31.823 0.064 0.000 1.031 180 V HN 0.397 nan 8.190 nan 0.000 0.426 181 Y N 0.365 120.784 120.300 0.199 0.000 2.512 181 Y HA 0.766 5.316 4.550 -0.000 0.000 0.348 181 Y C -0.649 175.353 175.900 0.169 0.000 0.990 181 Y CA -1.352 56.859 58.100 0.185 0.000 1.033 181 Y CB 1.430 40.008 38.460 0.197 0.000 1.259 181 Y HN 0.626 nan 8.280 nan 0.000 0.461 182 D N 2.224 122.798 120.400 0.291 0.000 2.304 182 D HA 0.103 4.743 4.640 -0.000 0.000 0.250 182 D C 1.124 177.627 176.300 0.339 0.000 1.107 182 D CA -0.065 54.051 54.000 0.193 0.000 0.885 182 D CB 2.150 43.053 40.800 0.171 0.000 1.192 182 D HN 0.723 nan 8.370 nan 0.000 0.436 183 V N 1.765 121.821 119.914 0.238 0.000 3.444 183 V HA -0.034 4.086 4.120 -0.000 0.000 0.271 183 V C 1.166 177.384 176.094 0.207 0.000 1.188 183 V CA 0.697 63.178 62.300 0.303 0.000 1.168 183 V CB -0.517 31.443 31.823 0.227 0.000 0.810 183 V HN 0.391 nan 8.190 nan 0.000 0.500 184 N N 1.888 120.694 118.700 0.177 0.000 2.415 184 N HA 0.019 4.759 4.740 -0.000 0.000 0.174 184 N C 1.109 176.705 175.510 0.144 0.000 1.048 184 N CA 1.467 54.596 53.050 0.132 0.000 0.895 184 N CB 0.321 38.870 38.487 0.103 0.000 1.036 184 N HN 0.920 nan 8.380 nan 0.000 0.449 185 D N -2.513 118.012 120.400 0.207 0.000 2.480 185 D HA 0.214 4.854 4.640 -0.000 0.000 0.243 185 D C 1.089 177.463 176.300 0.124 0.000 1.120 185 D CA 0.458 54.608 54.000 0.251 0.000 0.835 185 D CB -0.003 41.080 40.800 0.472 0.000 1.204 185 D HN 0.034 nan 8.370 nan 0.000 0.513 186 G N -0.110 108.785 108.800 0.159 0.000 2.148 186 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.254 186 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.254 186 G C -0.260 174.588 174.900 -0.086 0.000 0.981 186 G CA -0.018 45.066 45.100 -0.026 0.000 0.670 186 G HN 0.282 nan 8.290 nan 0.000 0.528 187 F N 0.556 120.553 119.950 0.078 0.000 2.438 187 F HA 0.521 5.048 4.527 -0.000 0.000 0.356 187 F C 1.292 177.150 175.800 0.097 0.000 1.099 187 F CA -0.612 57.415 58.000 0.045 0.000 1.185 187 F CB 0.794 39.808 39.000 0.023 0.000 1.115 187 F HN -0.035 nan 8.300 nan 0.000 0.526 188 L N 4.476 125.802 121.223 0.172 0.000 2.367 188 L HA 0.330 4.670 4.340 -0.000 0.000 0.275 188 L C -0.483 176.409 176.870 0.036 0.000 1.129 188 L CA -0.448 54.474 54.840 0.138 0.000 0.839 188 L CB 0.616 42.662 42.059 -0.022 0.000 1.133 188 L HN 0.294 nan 8.230 nan 0.000 0.453 189 V N 2.494 122.461 119.914 0.088 0.000 2.444 189 V HA 0.179 4.299 4.120 -0.000 0.000 0.294 189 V C -0.100 176.025 176.094 0.053 0.000 1.022 189 V CA -0.864 61.455 62.300 0.032 0.000 0.850 189 V CB 1.714 33.581 31.823 0.074 0.000 0.992 189 V HN 0.626 nan 8.190 nan 0.000 0.426 190 D N 3.683 124.061 120.400 -0.037 0.000 2.455 190 D HA 0.064 4.704 4.640 -0.000 0.000 0.241 190 D C 0.702 177.098 176.300 0.161 0.000 1.138 190 D CA 0.196 54.274 54.000 0.131 0.000 0.877 190 D CB 1.501 42.344 40.800 0.071 0.000 1.187 190 D HN 0.464 nan 8.370 nan 0.000 0.451 191 Q N 2.192 122.126 119.800 0.224 0.000 2.356 191 Q HA 0.182 4.522 4.340 -0.000 0.000 0.205 191 Q C 1.276 177.327 176.000 0.086 0.000 0.901 191 Q CA 0.689 56.566 55.803 0.123 0.000 0.938 191 Q CB 1.129 29.934 28.738 0.112 0.000 1.081 191 Q HN 0.837 nan 8.270 nan 0.000 0.517 192 G N -0.152 108.717 108.800 0.115 0.000 2.307 192 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.210 192 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.210 192 G C 0.089 175.039 174.900 0.084 0.000 1.005 192 G CA 0.012 45.157 45.100 0.075 0.000 0.634 192 G HN 0.159 nan 8.290 nan 0.000 0.496 193 V N 2.965 122.945 119.914 0.110 0.000 2.368 193 V HA 0.748 4.868 4.120 -0.000 0.000 0.266 193 V C 0.277 176.429 176.094 0.098 0.000 1.045 193 V CA 0.044 62.418 62.300 0.123 0.000 0.899 193 V CB 1.399 33.329 31.823 0.178 0.000 1.006 193 V HN 0.436 nan 8.190 nan 0.000 0.470 194 M N 5.413 125.051 119.600 0.062 0.000 2.165 194 M HA 0.739 5.219 4.480 -0.000 0.000 0.283 194 M C -0.830 175.461 176.300 -0.015 0.000 0.978 194 M CA -0.445 54.840 55.300 -0.024 0.000 0.948 194 M CB 1.601 34.204 32.600 0.005 0.000 1.599 194 M HN 0.685 nan 8.290 nan 0.000 0.450 195 A N 3.127 125.941 122.820 -0.010 0.000 2.380 195 A HA 0.864 5.184 4.320 -0.000 0.000 0.315 195 A C 0.386 177.980 177.584 0.017 0.000 1.101 195 A CA -0.074 51.970 52.037 0.012 0.000 0.771 195 A CB 1.078 20.162 19.000 0.140 0.000 1.287 195 A HN 0.908 nan 8.150 nan 0.000 0.436 196 T N -2.709 111.708 114.554 -0.229 0.000 3.130 196 T HA 0.461 4.811 4.350 -0.000 0.000 0.288 196 T C 0.277 174.342 174.700 -1.057 0.000 0.936 196 T CA 0.696 62.639 62.100 -0.262 0.000 0.897 196 T CB -0.815 67.979 68.868 -0.123 0.000 1.178 196 T HN 1.866 nan 8.240 nan 0.000 0.543 197 S N -0.313 114.465 115.700 -1.536 0.000 2.636 197 S HA 0.634 5.104 4.470 -0.000 0.000 0.266 197 S C 0.258 174.070 174.600 -1.314 0.000 1.147 197 S CA -0.842 56.286 58.200 -1.787 0.000 0.815 197 S CB 2.160 64.914 63.200 -0.743 0.000 1.119 197 S HN 0.042 nan 8.310 nan 0.000 0.470 198 R N 0.944 121.085 120.500 -0.598 0.000 2.075 198 R HA 0.112 4.452 4.340 -0.000 0.000 0.232 198 R C 1.948 178.197 176.300 -0.085 0.000 1.126 198 R CA 2.223 58.260 56.100 -0.106 0.000 0.963 198 R CB -1.002 29.351 30.300 0.089 0.000 0.858 198 R HN 0.855 nan 8.270 nan 0.000 0.435 199 E N -0.778 119.349 120.200 -0.122 0.000 2.077 199 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 199 E C 1.307 177.872 176.600 -0.058 0.000 0.989 199 E CA 1.959 58.321 56.400 -0.063 0.000 0.800 199 E CB -0.020 29.637 29.700 -0.071 0.000 0.746 199 E HN 0.614 nan 8.360 nan 0.000 0.452 200 T N -0.296 114.181 114.554 -0.128 0.000 2.962 200 T HA -0.141 4.209 4.350 -0.000 0.000 0.270 200 T C 1.853 176.541 174.700 -0.019 0.000 1.088 200 T CA 0.772 62.820 62.100 -0.087 0.000 1.127 200 T CB -0.163 68.622 68.868 -0.138 0.000 0.883 200 T HN 0.080 nan 8.240 nan 0.000 0.493 201 L N 1.218 122.435 121.223 -0.010 0.000 2.005 201 L HA 0.038 4.378 4.340 -0.000 0.000 0.207 201 L C 2.573 179.575 176.870 0.220 0.000 1.072 201 L CA 1.812 56.735 54.840 0.138 0.000 0.744 201 L CB -0.767 41.414 42.059 0.204 0.000 0.895 201 L HN 0.021 nan 8.230 nan 0.000 0.433 202 E N 0.076 120.393 120.200 0.196 0.000 2.038 202 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 202 E C 2.283 178.975 176.600 0.153 0.000 1.000 202 E CA 1.603 58.133 56.400 0.217 0.000 0.803 202 E CB -0.385 29.409 29.700 0.156 0.000 0.750 202 E HN 0.413 nan 8.360 nan 0.000 0.448 203 I N 1.370 121.991 120.570 0.085 0.000 2.099 203 I HA -0.278 3.892 4.170 -0.000 0.000 0.239 203 I C 2.609 178.750 176.117 0.040 0.000 1.066 203 I CA 1.809 63.137 61.300 0.046 0.000 1.324 203 I CB -1.795 36.216 38.000 0.019 0.000 1.037 203 I HN 0.085 nan 8.210 nan 0.000 0.401 204 S N 0.240 115.974 115.700 0.056 0.000 2.402 204 S HA -0.257 4.213 4.470 -0.000 0.000 0.229 204 S C 2.175 176.804 174.600 0.049 0.000 1.021 204 S CA 0.993 59.221 58.200 0.048 0.000 0.974 204 S CB -1.226 62.010 63.200 0.059 0.000 0.800 204 S HN 0.482 nan 8.310 nan 0.000 0.484 205 Y N 2.733 123.017 120.300 -0.027 0.000 2.145 205 Y HA -0.028 4.522 4.550 -0.000 0.000 0.286 205 Y C 2.514 178.346 175.900 -0.114 0.000 1.145 205 Y CA 1.634 59.675 58.100 -0.098 0.000 1.148 205 Y CB -0.449 37.864 38.460 -0.245 0.000 0.981 205 Y HN 0.128 nan 8.280 nan 0.000 0.507 206 R N 0.041 120.410 120.500 -0.218 0.000 2.070 206 R HA -0.175 4.165 4.340 -0.000 0.000 0.233 206 R C 1.995 178.169 176.300 -0.209 0.000 1.137 206 R CA 1.552 57.497 56.100 -0.258 0.000 0.945 206 R CB -0.431 29.825 30.300 -0.073 0.000 0.845 206 R HN 0.380 nan 8.270 nan 0.000 0.430 207 N N 0.724 119.354 118.700 -0.116 0.000 2.104 207 N HA -0.172 4.568 4.740 -0.000 0.000 0.190 207 N C 1.629 177.076 175.510 -0.104 0.000 1.024 207 N CA 1.618 54.618 53.050 -0.083 0.000 0.853 207 N CB -0.403 38.059 38.487 -0.041 0.000 1.008 207 N HN 0.251 nan 8.380 nan 0.000 0.424 208 A N 1.334 124.075 122.820 -0.132 0.000 1.877 208 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 208 A C 2.115 179.596 177.584 -0.172 0.000 1.186 208 A CA 0.915 52.878 52.037 -0.123 0.000 0.620 208 A CB -0.392 18.550 19.000 -0.096 0.000 0.822 208 A HN 0.098 nan 8.150 nan 0.000 0.443 209 I N 0.138 120.535 120.570 -0.290 0.000 2.226 209 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 209 I C 2.947 178.981 176.117 -0.137 0.000 1.100 209 I CA 1.341 62.492 61.300 -0.248 0.000 1.374 209 I CB -1.700 36.096 38.000 -0.339 0.000 1.057 209 I HN 0.358 nan 8.210 nan 0.000 0.413 210 A N 0.713 123.455 122.820 -0.130 0.000 1.908 210 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 210 A C 2.502 180.050 177.584 -0.060 0.000 1.181 210 A CA 2.154 54.144 52.037 -0.079 0.000 0.627 210 A CB -0.607 18.349 19.000 -0.072 0.000 0.818 210 A HN 0.321 nan 8.150 nan 0.000 0.445 211 R N -0.627 119.833 120.500 -0.065 0.000 2.075 211 R HA 0.024 4.364 4.340 -0.000 0.000 0.232 211 R C 1.847 178.118 176.300 -0.048 0.000 1.126 211 R CA 1.128 57.199 56.100 -0.048 0.000 0.963 211 R CB -0.428 29.846 30.300 -0.043 0.000 0.858 211 R HN 0.386 nan 8.270 nan 0.000 0.435 212 L N 0.475 121.659 121.223 -0.065 0.000 2.275 212 L HA -0.026 4.314 4.340 -0.000 0.000 0.215 212 L C 1.534 178.373 176.870 -0.051 0.000 1.119 212 L CA 1.545 56.345 54.840 -0.067 0.000 0.790 212 L CB -0.832 41.165 42.059 -0.102 0.000 0.919 212 L HN 0.209 nan 8.230 nan 0.000 0.443 213 S N -0.566 115.111 115.700 -0.038 0.000 2.607 213 S HA 0.166 4.636 4.470 -0.000 0.000 0.224 213 S C 0.921 175.521 174.600 -0.001 0.000 0.969 213 S CA 0.001 58.197 58.200 -0.006 0.000 0.927 213 S CB -0.077 63.130 63.200 0.012 0.000 0.772 213 S HN 0.213 nan 8.310 nan 0.000 0.533 214 I N 2.535 123.097 120.570 -0.014 0.000 2.315 214 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 214 I C -0.078 176.032 176.117 -0.012 0.000 1.006 214 I CA -0.301 60.993 61.300 -0.010 0.000 1.265 214 I CB 0.873 38.864 38.000 -0.015 0.000 1.387 214 I HN 0.019 nan 8.210 nan 0.000 0.475 215 L N 0.000 121.219 121.223 -0.007 0.000 2.949 215 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 215 L CA 0.000 54.833 54.840 -0.011 0.000 0.813 215 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502