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 3h9d_1_A DATA FIRST_RESID 3 DATA SEQUENCE KDSKYKMSHT FESRQSDAAK VRERHPDRLP IICEKVYNSD IGELDRCKFL DATA SEQUENCE VPSDLTVGQF VSVLRKRVQL EAESALFVYT NDTVLPSSAQ MADIYSKYKD DATA SEQUENCE EDGFLYMKYS GEATFG 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.570 176.600 -0.050 0.000 0.988 3 K CA 0.000 56.214 56.287 -0.122 0.000 0.838 3 K CB 0.000 32.384 32.500 -0.193 0.000 1.064 4 D N 0.890 121.262 120.400 -0.047 0.000 2.360 4 D HA 0.019 4.658 4.640 -0.002 0.000 0.242 4 D C 0.154 176.466 176.300 0.020 0.000 1.184 4 D CA 0.176 54.163 54.000 -0.023 0.000 0.930 4 D CB 0.860 41.642 40.800 -0.032 0.000 1.161 4 D HN 0.301 nan 8.370 nan 0.000 0.447 5 S N 0.309 116.028 115.700 0.031 0.000 2.515 5 S HA -0.025 4.444 4.470 -0.002 0.000 0.285 5 S C 1.152 175.837 174.600 0.143 0.000 1.265 5 S CA -0.203 58.070 58.200 0.121 0.000 1.079 5 S CB 0.226 63.508 63.200 0.136 0.000 0.877 5 S HN 0.241 nan 8.310 nan 0.000 0.493 6 K N 3.695 124.196 120.400 0.169 0.000 2.148 6 K HA -0.114 4.205 4.320 -0.002 0.000 0.204 6 K C 1.376 178.104 176.600 0.213 0.000 1.050 6 K CA 1.273 57.653 56.287 0.155 0.000 0.942 6 K CB -0.178 32.406 32.500 0.141 0.000 0.724 6 K HN 0.844 nan 8.250 nan 0.000 0.446 7 Y N 2.100 122.508 120.300 0.178 0.000 2.163 7 Y HA -0.225 4.325 4.550 -0.001 0.000 0.288 7 Y C 2.434 178.507 175.900 0.289 0.000 1.136 7 Y CA 1.613 59.846 58.100 0.222 0.000 1.147 7 Y CB 0.057 38.566 38.460 0.082 0.000 0.987 7 Y HN -0.128 nan 8.280 nan 0.000 0.509 8 K N -0.227 120.438 120.400 0.443 0.000 2.044 8 K HA -0.311 4.008 4.320 -0.002 0.000 0.210 8 K C 2.158 178.853 176.600 0.158 0.000 1.049 8 K CA 2.102 58.563 56.287 0.291 0.000 0.927 8 K CB -0.333 32.230 32.500 0.104 0.000 0.713 8 K HN 0.347 nan 8.250 nan 0.000 0.443 9 M N 0.832 120.497 119.600 0.109 0.000 2.108 9 M HA -0.132 4.347 4.480 -0.002 0.000 0.261 9 M C 1.743 178.049 176.300 0.009 0.000 1.066 9 M CA 2.131 57.462 55.300 0.052 0.000 1.107 9 M CB -0.101 32.523 32.600 0.039 0.000 1.356 9 M HN 0.228 nan 8.290 nan 0.000 0.406 10 S N -1.661 114.026 115.700 -0.022 0.000 2.575 10 S HA 0.117 4.586 4.470 -0.002 0.000 0.215 10 S C 0.203 174.539 174.600 -0.440 0.000 0.966 10 S CA -0.451 57.631 58.200 -0.197 0.000 0.911 10 S CB -0.644 62.419 63.200 -0.228 0.000 0.780 10 S HN 0.571 nan 8.310 nan 0.000 0.514 11 H N 1.807 120.774 119.070 -0.172 0.000 2.679 11 H HA 0.361 4.916 4.556 -0.001 0.000 0.360 11 H C -0.282 175.037 175.328 -0.015 0.000 1.105 11 H CA -0.493 55.465 56.048 -0.150 0.000 1.196 11 H CB 1.785 31.355 29.762 -0.320 0.000 1.636 11 H HN 0.323 nan 8.280 nan 0.000 0.531 12 T N -0.589 114.036 114.554 0.118 0.000 2.918 12 T HA 0.004 4.353 4.350 -0.002 0.000 0.302 12 T C 1.297 176.117 174.700 0.199 0.000 1.045 12 T CA -0.589 61.597 62.100 0.143 0.000 1.114 12 T CB 0.632 69.564 68.868 0.107 0.000 0.965 12 T HN 0.485 nan 8.240 nan 0.000 0.540 13 F N 1.580 121.595 119.950 0.107 0.000 2.091 13 F HA -0.111 4.415 4.527 -0.002 0.000 0.299 13 F C 2.404 178.280 175.800 0.127 0.000 1.103 13 F CA 2.214 60.290 58.000 0.127 0.000 1.228 13 F CB -0.316 38.740 39.000 0.093 0.000 0.984 13 F HN 0.903 nan 8.300 nan 0.000 0.477 14 E N -0.116 120.113 120.200 0.049 0.000 2.085 14 E HA -0.259 4.090 4.350 -0.002 0.000 0.194 14 E C 2.371 178.932 176.600 -0.064 0.000 0.994 14 E CA 1.695 58.069 56.400 -0.043 0.000 0.801 14 E CB -0.297 29.455 29.700 0.087 0.000 0.743 14 E HN 0.546 nan 8.360 nan 0.000 0.453 15 S N 0.061 115.771 115.700 0.016 0.000 2.383 15 S HA -0.132 4.337 4.470 -0.002 0.000 0.227 15 S C 1.961 176.607 174.600 0.076 0.000 1.026 15 S CA 0.848 59.079 58.200 0.051 0.000 0.981 15 S CB -0.200 63.054 63.200 0.091 0.000 0.818 15 S HN 0.189 nan 8.310 nan 0.000 0.472 16 R N 0.804 121.355 120.500 0.084 0.000 2.066 16 R HA 0.012 4.351 4.340 -0.002 0.000 0.232 16 R C 2.807 179.159 176.300 0.086 0.000 1.131 16 R CA 1.580 57.819 56.100 0.233 0.000 0.955 16 R CB -0.455 30.032 30.300 0.312 0.000 0.851 16 R HN 0.632 nan 8.270 nan 0.000 0.432 17 Q N 0.223 119.885 119.800 -0.230 0.000 2.084 17 Q HA -0.147 4.192 4.340 -0.002 0.000 0.202 17 Q C 1.730 177.628 176.000 -0.171 0.000 0.978 17 Q CA 1.955 57.569 55.803 -0.316 0.000 0.844 17 Q CB 0.087 28.457 28.738 -0.614 0.000 0.898 17 Q HN 0.230 nan 8.270 nan 0.000 0.426 18 S N 0.803 116.437 115.700 -0.110 0.000 2.402 18 S HA -0.131 4.338 4.470 -0.002 0.000 0.229 18 S C 1.344 175.925 174.600 -0.032 0.000 1.021 18 S CA 1.161 59.328 58.200 -0.054 0.000 0.974 18 S CB -0.238 62.949 63.200 -0.022 0.000 0.800 18 S HN 0.465 nan 8.310 nan 0.000 0.484 19 D N 1.920 122.326 120.400 0.009 0.000 2.084 19 D HA 0.003 4.642 4.640 -0.002 0.000 0.196 19 D C 2.048 178.295 176.300 -0.088 0.000 0.985 19 D CA 1.373 55.408 54.000 0.057 0.000 0.826 19 D CB -0.390 40.559 40.800 0.247 0.000 0.978 19 D HN 0.284 nan 8.370 nan 0.000 0.456 20 A N 0.364 122.980 122.820 -0.340 0.000 1.972 20 A HA 0.046 4.365 4.320 -0.002 0.000 0.219 20 A C 2.284 179.693 177.584 -0.291 0.000 1.169 20 A CA 2.196 53.846 52.037 -0.646 0.000 0.635 20 A CB -0.675 17.741 19.000 -0.973 0.000 0.810 20 A HN 0.318 nan 8.150 nan 0.000 0.446 21 A N -0.734 121.980 122.820 -0.176 0.000 1.975 21 A HA 0.015 4.334 4.320 -0.002 0.000 0.215 21 A C 2.063 179.607 177.584 -0.066 0.000 1.170 21 A CA 1.480 53.457 52.037 -0.100 0.000 0.656 21 A CB -0.287 18.669 19.000 -0.072 0.000 0.821 21 A HN 0.468 nan 8.150 nan 0.000 0.449 22 K N -0.165 120.204 120.400 -0.053 0.000 2.217 22 K HA -0.010 4.309 4.320 -0.002 0.000 0.202 22 K C 1.666 178.265 176.600 -0.003 0.000 1.051 22 K CA 1.023 57.297 56.287 -0.022 0.000 0.952 22 K CB -0.101 32.399 32.500 -0.001 0.000 0.736 22 K HN 0.255 nan 8.250 nan 0.000 0.453 23 V N 0.911 120.815 119.914 -0.017 0.000 2.307 23 V HA -0.179 3.940 4.120 -0.002 0.000 0.245 23 V C 1.972 178.077 176.094 0.019 0.000 1.045 23 V CA 1.662 63.976 62.300 0.023 0.000 1.024 23 V CB -0.301 31.496 31.823 -0.043 0.000 0.651 23 V HN 0.284 nan 8.190 nan 0.000 0.449 24 R N -0.547 119.925 120.500 -0.046 0.000 2.313 24 R HA -0.008 4.330 4.340 -0.002 0.000 0.199 24 R C 2.129 178.408 176.300 -0.035 0.000 0.958 24 R CA 0.399 56.468 56.100 -0.051 0.000 1.047 24 R CB 0.050 30.304 30.300 -0.077 0.000 0.955 24 R HN 0.508 nan 8.270 nan 0.000 0.481 25 E N 0.834 121.014 120.200 -0.033 0.000 2.162 25 E HA -0.065 4.284 4.350 -0.002 0.000 0.193 25 E C 1.698 178.258 176.600 -0.066 0.000 0.953 25 E CA 0.532 56.907 56.400 -0.041 0.000 0.849 25 E CB 0.304 29.982 29.700 -0.037 0.000 0.810 25 E HN 0.115 nan 8.360 nan 0.000 0.470 26 R N -0.508 119.941 120.500 -0.085 0.000 2.075 26 R HA -0.004 4.335 4.340 -0.002 0.000 0.226 26 R C 0.506 176.575 176.300 -0.386 0.000 1.114 26 R CA 0.835 56.804 56.100 -0.219 0.000 0.972 26 R CB 0.195 30.364 30.300 -0.217 0.000 0.869 26 R HN 0.130 nan 8.270 nan 0.000 0.437 27 H N 0.354 119.401 119.070 -0.037 0.000 2.439 27 H HA 0.191 4.746 4.556 -0.002 0.000 0.239 27 H C -1.986 173.309 175.328 -0.054 0.000 1.432 27 H CA -1.913 54.111 56.048 -0.040 0.000 1.373 27 H CB 1.630 31.369 29.762 -0.037 0.000 1.463 27 H HN 0.260 nan 8.280 nan 0.000 0.530 28 P HA -0.122 nan 4.420 nan 0.000 0.223 28 P C 0.909 178.197 177.300 -0.020 0.000 1.151 28 P CA 0.881 63.972 63.100 -0.015 0.000 0.787 28 P CB 0.379 32.064 31.700 -0.024 0.000 0.788 29 D N -0.889 119.511 120.400 0.001 0.000 2.349 29 D HA -0.037 4.602 4.640 -0.002 0.000 0.224 29 D C 0.728 177.007 176.300 -0.036 0.000 1.029 29 D CA 0.338 54.330 54.000 -0.013 0.000 0.879 29 D CB -0.059 40.744 40.800 0.005 0.000 0.906 29 D HN 0.205 nan 8.370 nan 0.000 0.528 30 R N -0.180 120.293 120.500 -0.046 0.000 2.873 30 R HA 0.712 5.051 4.340 -0.002 0.000 0.264 30 R C -0.512 175.676 176.300 -0.187 0.000 1.026 30 R CA -0.957 55.089 56.100 -0.090 0.000 1.002 30 R CB 1.857 32.119 30.300 -0.063 0.000 1.174 30 R HN -0.032 nan 8.270 nan 0.000 0.488 31 L N 2.257 123.339 121.223 -0.235 0.000 2.356 31 L HA 0.433 4.772 4.340 -0.002 0.000 0.277 31 L C -2.346 174.381 176.870 -0.237 0.000 0.996 31 L CA -2.249 52.343 54.840 -0.414 0.000 0.822 31 L CB 2.452 44.191 42.059 -0.534 0.000 1.256 31 L HN 0.292 nan 8.230 nan 0.000 0.413 32 P HA 0.327 nan 4.420 nan 0.000 0.287 32 P C -0.877 176.554 177.300 0.218 0.000 1.307 32 P CA -0.166 62.944 63.100 0.018 0.000 0.777 32 P CB 1.246 32.821 31.700 -0.208 0.000 0.883 33 I N 5.155 125.827 120.570 0.170 0.000 2.465 33 I HA 0.311 4.480 4.170 -0.002 0.000 0.291 33 I C 0.051 176.145 176.117 -0.038 0.000 1.014 33 I CA -0.793 60.544 61.300 0.062 0.000 1.093 33 I CB 1.584 39.506 38.000 -0.131 0.000 1.267 33 I HN 0.188 nan 8.210 nan 0.000 0.431 34 I N 5.324 125.732 120.570 -0.271 0.000 2.336 34 I HA 0.274 4.443 4.170 -0.002 0.000 0.292 34 I C -0.470 175.611 176.117 -0.060 0.000 0.991 34 I CA -0.464 60.567 61.300 -0.448 0.000 1.227 34 I CB 1.211 38.580 38.000 -1.053 0.000 1.366 34 I HN 0.505 nan 8.210 nan 0.000 0.466 35 C N 6.981 126.365 119.300 0.141 0.000 2.356 35 C HA 0.518 4.977 4.460 -0.002 0.000 0.324 35 C C -0.062 175.192 174.990 0.439 0.000 1.167 35 C CA -0.261 58.969 59.018 0.352 0.000 1.420 35 C CB 0.160 28.181 27.740 0.467 0.000 2.036 35 C HN 0.820 nan 8.230 nan 0.000 0.435 36 E N 2.829 123.260 120.200 0.385 0.000 2.312 36 E HA 0.370 4.719 4.350 -0.002 0.000 0.267 36 E C -1.056 175.454 176.600 -0.150 0.000 0.894 36 E CA -0.796 55.760 56.400 0.258 0.000 0.773 36 E CB 1.725 31.537 29.700 0.186 0.000 1.241 36 E HN 0.702 nan 8.360 nan 0.000 0.432 37 K N 0.366 120.519 120.400 -0.411 0.000 2.401 37 K HA 0.169 4.488 4.320 -0.002 0.000 0.278 37 K C -0.249 176.158 176.600 -0.322 0.000 1.018 37 K CA -0.571 55.237 56.287 -0.799 0.000 0.981 37 K CB 0.499 32.733 32.500 -0.443 0.000 0.933 37 K HN 0.130 nan 8.250 nan 0.000 0.477 38 V N 4.991 124.726 119.914 -0.299 0.000 2.539 38 V HA -0.180 3.938 4.120 -0.002 0.000 0.300 38 V C 1.386 177.451 176.094 -0.048 0.000 1.019 38 V CA 0.230 62.445 62.300 -0.142 0.000 1.160 38 V CB -0.883 30.828 31.823 -0.187 0.000 0.901 38 V HN 0.904 nan 8.190 nan 0.000 0.481 39 Y N 5.764 126.016 120.300 -0.080 0.000 2.096 39 Y HA -0.345 4.204 4.550 -0.002 0.000 0.278 39 Y C 2.181 178.095 175.900 0.023 0.000 1.192 39 Y CA 2.569 60.653 58.100 -0.028 0.000 1.143 39 Y CB -0.196 38.247 38.460 -0.029 0.000 0.963 39 Y HN 0.761 nan 8.280 nan 0.000 0.505 40 N N 0.474 119.104 118.700 -0.116 0.000 2.149 40 N HA -0.131 4.608 4.740 -0.002 0.000 0.188 40 N C 0.842 176.351 175.510 -0.003 0.000 1.019 40 N CA 1.179 54.162 53.050 -0.111 0.000 0.857 40 N CB -0.456 38.035 38.487 0.007 0.000 0.997 40 N HN 0.428 nan 8.380 nan 0.000 0.426 41 S N 0.600 116.281 115.700 -0.033 0.000 2.603 41 S HA 0.077 4.546 4.470 -0.002 0.000 0.268 41 S C 0.361 174.955 174.600 -0.012 0.000 1.317 41 S CA -0.662 57.506 58.200 -0.054 0.000 1.012 41 S CB 1.640 64.823 63.200 -0.029 0.000 0.926 41 S HN 0.023 nan 8.310 nan 0.000 0.539 42 D N 0.044 120.332 120.400 -0.185 0.000 2.413 42 D HA 0.268 4.907 4.640 -0.002 0.000 0.237 42 D C -0.228 176.084 176.300 0.020 0.000 1.171 42 D CA -0.259 53.661 54.000 -0.134 0.000 0.839 42 D CB -0.482 40.062 40.800 -0.428 0.000 0.950 42 D HN 0.572 nan 8.370 nan 0.000 0.499 43 I N -0.279 120.327 120.570 0.059 0.000 2.488 43 I HA 0.460 4.628 4.170 -0.002 0.000 0.299 43 I C 0.799 177.006 176.117 0.151 0.000 0.984 43 I CA -0.713 60.658 61.300 0.119 0.000 1.250 43 I CB 1.526 39.639 38.000 0.187 0.000 1.389 43 I HN 0.006 nan 8.210 nan 0.000 0.488 44 G N 4.138 113.041 108.800 0.172 0.000 2.467 44 G HA2 0.211 4.170 3.960 -0.002 0.000 0.257 44 G HA3 0.211 4.170 3.960 -0.002 0.000 0.257 44 G C -0.543 174.504 174.900 0.245 0.000 1.227 44 G CA -0.281 44.916 45.100 0.163 0.000 0.835 44 G HN 0.652 nan 8.290 nan 0.000 0.556 45 E N 0.492 120.808 120.200 0.194 0.000 2.366 45 E HA 0.307 4.656 4.350 -0.002 0.000 0.266 45 E C 0.000 176.730 176.600 0.216 0.000 1.051 45 E CA -0.336 56.203 56.400 0.232 0.000 0.884 45 E CB 0.692 30.482 29.700 0.150 0.000 1.006 45 E HN 0.310 nan 8.360 nan 0.000 0.417 46 L N 4.125 125.498 121.223 0.249 0.000 2.292 46 L HA 0.208 4.547 4.340 -0.002 0.000 0.284 46 L C 0.790 177.730 176.870 0.117 0.000 1.065 46 L CA -0.668 54.266 54.840 0.157 0.000 0.806 46 L CB 1.084 43.240 42.059 0.162 0.000 1.175 46 L HN 0.617 nan 8.230 nan 0.000 0.431 47 D N 1.863 122.307 120.400 0.074 0.000 2.123 47 D HA -0.123 4.516 4.640 -0.002 0.000 0.196 47 D C 0.536 176.864 176.300 0.046 0.000 0.992 47 D CA 1.655 55.691 54.000 0.059 0.000 0.833 47 D CB 0.164 40.985 40.800 0.035 0.000 0.954 47 D HN 0.407 nan 8.370 nan 0.000 0.455 48 R N 0.088 120.585 120.500 -0.006 0.000 2.363 48 R HA 0.278 4.617 4.340 -0.002 0.000 0.297 48 R C 0.524 176.724 176.300 -0.167 0.000 1.208 48 R CA -0.218 55.833 56.100 -0.081 0.000 1.121 48 R CB 0.848 31.070 30.300 -0.130 0.000 1.124 48 R HN 0.120 nan 8.270 nan 0.000 0.561 49 C N -0.102 119.136 119.300 -0.102 0.000 2.673 49 C HA 0.285 4.744 4.460 -0.002 0.000 0.274 49 C C 0.625 175.504 174.990 -0.186 0.000 1.276 49 C CA -0.631 58.360 59.018 -0.046 0.000 1.701 49 C CB -0.870 26.895 27.740 0.043 0.000 1.836 49 C HN 0.512 nan 8.230 nan 0.000 0.596 50 K N 1.026 121.200 120.400 -0.378 0.000 2.213 50 K HA 0.589 4.907 4.320 -0.002 0.000 0.270 50 K C -1.529 174.816 176.600 -0.424 0.000 1.002 50 K CA -0.393 55.679 56.287 -0.358 0.000 0.868 50 K CB 0.565 32.863 32.500 -0.336 0.000 1.093 50 K HN 0.353 nan 8.250 nan 0.000 0.454 51 F N 3.986 123.903 119.950 -0.055 0.000 2.482 51 F HA 0.346 4.872 4.527 -0.000 0.000 0.331 51 F C -0.495 175.277 175.800 -0.045 0.000 1.115 51 F CA -1.048 56.948 58.000 -0.007 0.000 0.955 51 F CB 1.230 40.290 39.000 0.100 0.000 1.136 51 F HN 0.230 nan 8.300 nan 0.000 0.452 52 L N 4.725 126.001 121.223 0.088 0.000 2.287 52 L HA 0.436 4.775 4.340 -0.002 0.000 0.280 52 L C -0.495 176.381 176.870 0.010 0.000 1.055 52 L CA -0.376 54.456 54.840 -0.013 0.000 0.863 52 L CB 0.789 42.771 42.059 -0.129 0.000 1.245 52 L HN 0.278 nan 8.230 nan 0.000 0.432 53 V N 5.298 125.199 119.914 -0.021 0.000 2.370 53 V HA 0.386 4.505 4.120 -0.002 0.000 0.279 53 V C -1.984 174.075 176.094 -0.058 0.000 1.029 53 V CA -1.916 60.368 62.300 -0.026 0.000 0.870 53 V CB 1.460 33.185 31.823 -0.162 0.000 0.984 53 V HN 0.507 nan 8.190 nan 0.000 0.451 54 P HA -0.021 nan 4.420 nan 0.000 0.260 54 P C 0.799 178.072 177.300 -0.044 0.000 1.185 54 P CA 0.526 63.612 63.100 -0.025 0.000 0.763 54 P CB 0.546 32.247 31.700 0.001 0.000 0.776 55 S N 2.364 118.029 115.700 -0.060 0.000 2.595 55 S HA -0.094 4.375 4.470 -0.002 0.000 0.235 55 S C 1.041 175.620 174.600 -0.034 0.000 0.974 55 S CA 0.838 58.996 58.200 -0.070 0.000 0.942 55 S CB -0.638 62.512 63.200 -0.084 0.000 0.766 55 S HN 0.487 nan 8.310 nan 0.000 0.536 56 D N 0.060 120.448 120.400 -0.020 0.000 2.349 56 D HA 0.076 4.715 4.640 -0.002 0.000 0.214 56 D C 0.076 176.377 176.300 0.002 0.000 1.063 56 D CA -0.258 53.738 54.000 -0.006 0.000 0.847 56 D CB -0.068 40.730 40.800 -0.003 0.000 0.933 56 D HN 0.267 nan 8.370 nan 0.000 0.513 57 L N 2.116 123.340 121.223 0.003 0.000 2.371 57 L HA 0.233 4.572 4.340 -0.002 0.000 0.272 57 L C 1.097 177.981 176.870 0.024 0.000 1.124 57 L CA -0.162 54.690 54.840 0.020 0.000 0.816 57 L CB 1.454 43.537 42.059 0.040 0.000 1.129 57 L HN 0.005 nan 8.230 nan 0.000 0.448 58 T N -0.646 113.927 114.554 0.031 0.000 2.816 58 T HA 0.315 4.664 4.350 -0.002 0.000 0.282 58 T C 1.422 176.157 174.700 0.059 0.000 0.993 58 T CA -0.777 61.344 62.100 0.035 0.000 0.994 58 T CB 0.792 69.674 68.868 0.024 0.000 1.025 58 T HN 0.224 nan 8.240 nan 0.000 0.529 59 V N 1.962 121.911 119.914 0.059 0.000 2.282 59 V HA -0.120 3.999 4.120 -0.002 0.000 0.249 59 V C 2.939 179.074 176.094 0.068 0.000 1.057 59 V CA 2.549 64.901 62.300 0.086 0.000 1.032 59 V CB -1.619 30.240 31.823 0.060 0.000 0.645 59 V HN 1.143 nan 8.190 nan 0.000 0.447 60 G N -1.441 107.373 108.800 0.023 0.000 2.469 60 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.220 60 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.220 60 G C 1.508 176.391 174.900 -0.029 0.000 1.136 60 G CA 1.007 46.097 45.100 -0.016 0.000 0.759 60 G HN 0.569 nan 8.290 nan 0.000 0.562 61 Q N -1.031 118.771 119.800 0.003 0.000 2.083 61 Q HA 0.007 4.346 4.340 -0.002 0.000 0.198 61 Q C 2.213 178.212 176.000 -0.002 0.000 0.969 61 Q CA 1.004 56.805 55.803 -0.003 0.000 0.838 61 Q CB -0.267 28.482 28.738 0.018 0.000 0.900 61 Q HN 0.500 nan 8.270 nan 0.000 0.436 62 F N 0.872 120.762 119.950 -0.099 0.000 2.161 62 F HA -0.222 4.302 4.527 -0.004 0.000 0.300 62 F C 1.858 177.541 175.800 -0.194 0.000 1.089 62 F CA 0.998 58.907 58.000 -0.152 0.000 1.282 62 F CB -0.324 38.585 39.000 -0.152 0.000 1.010 62 F HN -0.188 nan 8.300 nan 0.000 0.485 63 V N -0.413 119.300 119.914 -0.336 0.000 2.287 63 V HA -0.325 3.794 4.120 -0.002 0.000 0.248 63 V C 2.590 178.457 176.094 -0.379 0.000 1.053 63 V CA 2.166 64.218 62.300 -0.414 0.000 1.027 63 V CB -1.132 30.561 31.823 -0.217 0.000 0.646 63 V HN 0.390 nan 8.190 nan 0.000 0.447 64 S N -0.330 115.221 115.700 -0.249 0.000 2.370 64 S HA -0.182 4.287 4.470 -0.002 0.000 0.226 64 S C 1.978 176.444 174.600 -0.224 0.000 1.033 64 S CA 1.628 59.710 58.200 -0.197 0.000 1.011 64 S CB -0.233 62.894 63.200 -0.123 0.000 0.852 64 S HN 0.397 nan 8.310 nan 0.000 0.457 65 V N 1.622 121.377 119.914 -0.266 0.000 2.307 65 V HA -0.124 3.995 4.120 -0.002 0.000 0.245 65 V C 2.233 178.106 176.094 -0.368 0.000 1.045 65 V CA 1.525 63.677 62.300 -0.247 0.000 1.024 65 V CB -0.648 31.072 31.823 -0.171 0.000 0.651 65 V HN 0.384 nan 8.190 nan 0.000 0.449 66 L N 0.509 121.302 121.223 -0.716 0.000 2.079 66 L HA -0.170 4.169 4.340 -0.002 0.000 0.210 66 L C 2.551 179.160 176.870 -0.434 0.000 1.081 66 L CA 2.072 56.457 54.840 -0.758 0.000 0.752 66 L CB -0.773 40.611 42.059 -1.125 0.000 0.896 66 L HN 0.220 nan 8.230 nan 0.000 0.433 67 R N -0.292 119.996 120.500 -0.354 0.000 2.096 67 R HA -0.192 4.147 4.340 -0.002 0.000 0.235 67 R C 2.183 178.386 176.300 -0.160 0.000 1.127 67 R CA 1.657 57.617 56.100 -0.233 0.000 0.968 67 R CB -0.121 30.059 30.300 -0.200 0.000 0.861 67 R HN 0.395 nan 8.270 nan 0.000 0.440 68 K N -0.356 119.958 120.400 -0.144 0.000 2.209 68 K HA -0.108 4.211 4.320 -0.002 0.000 0.204 68 K C 2.040 178.601 176.600 -0.063 0.000 1.048 68 K CA 1.142 57.377 56.287 -0.087 0.000 0.940 68 K CB 0.085 32.547 32.500 -0.064 0.000 0.729 68 K HN 0.152 nan 8.250 nan 0.000 0.451 69 R N 0.145 120.600 120.500 -0.075 0.000 2.128 69 R HA -0.001 4.338 4.340 -0.002 0.000 0.211 69 R C 2.390 178.658 176.300 -0.053 0.000 1.067 69 R CA 1.070 57.150 56.100 -0.033 0.000 1.010 69 R CB -0.969 29.354 30.300 0.039 0.000 0.922 69 R HN 0.219 nan 8.270 nan 0.000 0.457 70 V N -0.601 119.247 119.914 -0.110 0.000 2.871 70 V HA -0.010 4.109 4.120 -0.002 0.000 0.256 70 V C 0.544 176.616 176.094 -0.037 0.000 1.082 70 V CA 0.735 62.987 62.300 -0.081 0.000 1.105 70 V CB -0.755 30.985 31.823 -0.139 0.000 0.713 70 V HN 0.302 nan 8.190 nan 0.000 0.473 71 Q N -0.461 119.309 119.800 -0.051 0.000 2.494 71 Q HA -0.191 4.148 4.340 -0.002 0.000 0.272 71 Q C 0.117 176.098 176.000 -0.031 0.000 1.145 71 Q CA 0.852 56.633 55.803 -0.036 0.000 0.943 71 Q CB -1.770 26.957 28.738 -0.019 0.000 1.338 71 Q HN 0.736 nan 8.270 nan 0.000 0.492 72 L N 1.467 122.664 121.223 -0.043 0.000 2.455 72 L HA 0.060 4.399 4.340 -0.002 0.000 0.272 72 L C 0.567 177.411 176.870 -0.044 0.000 1.174 72 L CA -0.016 54.802 54.840 -0.036 0.000 0.869 72 L CB 0.539 42.570 42.059 -0.047 0.000 1.130 72 L HN 0.152 nan 8.230 nan 0.000 0.474 73 E N 3.059 123.239 120.200 -0.033 0.000 2.765 73 E HA -0.120 4.229 4.350 -0.002 0.000 0.256 73 E C 0.923 177.494 176.600 -0.047 0.000 0.935 73 E CA 0.752 57.131 56.400 -0.034 0.000 0.954 73 E CB 0.817 30.501 29.700 -0.026 0.000 0.908 73 E HN 0.657 nan 8.360 nan 0.000 0.500 74 A N 3.848 126.639 122.820 -0.048 0.000 2.178 74 A HA -0.215 4.104 4.320 -0.002 0.000 0.218 74 A C 1.861 179.411 177.584 -0.057 0.000 1.157 74 A CA 1.439 53.441 52.037 -0.058 0.000 0.689 74 A CB -0.217 18.752 19.000 -0.052 0.000 0.787 74 A HN 0.620 nan 8.150 nan 0.000 0.465 75 E N 0.126 120.299 120.200 -0.045 0.000 2.274 75 E HA 0.026 4.375 4.350 -0.002 0.000 0.194 75 E C 0.235 176.806 176.600 -0.047 0.000 0.996 75 E CA 0.440 56.816 56.400 -0.040 0.000 0.840 75 E CB 0.019 29.703 29.700 -0.028 0.000 0.772 75 E HN 0.448 nan 8.360 nan 0.000 0.491 76 S N 0.364 116.030 115.700 -0.056 0.000 2.525 76 S HA 0.595 5.064 4.470 -0.002 0.000 0.278 76 S C -0.278 174.249 174.600 -0.120 0.000 1.234 76 S CA -0.403 57.759 58.200 -0.063 0.000 1.058 76 S CB 1.490 64.663 63.200 -0.044 0.000 0.983 76 S HN 0.382 nan 8.310 nan 0.000 0.495 77 A N 2.344 125.067 122.820 -0.162 0.000 2.425 77 A HA 0.512 4.831 4.320 -0.002 0.000 0.242 77 A C -0.494 176.814 177.584 -0.461 0.000 1.077 77 A CA -0.150 51.664 52.037 -0.372 0.000 0.781 77 A CB 0.004 18.703 19.000 -0.501 0.000 1.020 77 A HN 0.656 nan 8.150 nan 0.000 0.494 78 L N 1.746 122.602 121.223 -0.612 0.000 2.406 78 L HA 0.742 5.081 4.340 -0.002 0.000 0.272 78 L C -1.439 175.088 176.870 -0.572 0.000 0.980 78 L CA -0.264 54.323 54.840 -0.422 0.000 0.831 78 L CB 0.997 42.912 42.059 -0.240 0.000 1.253 78 L HN 0.564 nan 8.230 nan 0.000 0.406 79 F N 4.506 124.457 119.950 0.003 0.000 2.470 79 F HA 0.798 5.324 4.527 -0.001 0.000 0.329 79 F C 0.253 175.963 175.800 -0.150 0.000 1.072 79 F CA -0.824 57.099 58.000 -0.128 0.000 0.989 79 F CB 2.002 40.898 39.000 -0.173 0.000 1.193 79 F HN 0.383 nan 8.300 nan 0.000 0.481 80 V N -0.346 119.474 119.914 -0.157 0.000 2.914 80 V HA 0.687 4.806 4.120 -0.002 0.000 0.314 80 V C -1.731 174.146 176.094 -0.362 0.000 1.084 80 V CA -1.183 61.067 62.300 -0.082 0.000 0.963 80 V CB 1.814 33.700 31.823 0.105 0.000 1.025 80 V HN 0.685 nan 8.190 nan 0.000 0.432 81 Y N 0.346 120.709 120.300 0.105 0.000 2.457 81 Y HA 0.804 5.355 4.550 0.001 0.000 0.343 81 Y C 0.287 176.179 175.900 -0.013 0.000 0.994 81 Y CA -0.639 57.480 58.100 0.030 0.000 1.031 81 Y CB 2.815 41.293 38.460 0.031 0.000 1.246 81 Y HN 0.827 nan 8.280 nan 0.000 0.449 82 T N 0.761 115.312 114.554 -0.004 0.000 2.900 82 T HA 0.249 4.598 4.350 -0.002 0.000 0.295 82 T C -0.228 174.347 174.700 -0.209 0.000 1.044 82 T CA -1.191 60.827 62.100 -0.137 0.000 0.995 82 T CB 1.369 70.008 68.868 -0.383 0.000 1.072 82 T HN 0.652 nan 8.240 nan 0.000 0.473 83 N N 1.342 119.986 118.700 -0.094 0.000 2.716 83 N HA -0.220 4.519 4.740 -0.002 0.000 0.250 83 N C 0.019 175.533 175.510 0.007 0.000 1.033 83 N CA 1.382 54.424 53.050 -0.013 0.000 0.727 83 N CB -1.375 37.146 38.487 0.055 0.000 0.950 83 N HN 0.948 nan 8.380 nan 0.000 0.541 84 D N -2.530 117.885 120.400 0.026 0.000 3.059 84 D HA -0.193 4.446 4.640 -0.002 0.000 0.220 84 D C -0.509 175.841 176.300 0.083 0.000 1.169 84 D CA 1.879 55.897 54.000 0.030 0.000 0.902 84 D CB -0.908 39.895 40.800 0.005 0.000 1.116 84 D HN 0.773 nan 8.370 nan 0.000 0.417 85 T N -2.834 111.782 114.554 0.103 0.000 2.824 85 T HA 0.568 4.917 4.350 -0.002 0.000 0.282 85 T C 0.047 174.830 174.700 0.139 0.000 0.993 85 T CA -0.573 61.598 62.100 0.118 0.000 0.967 85 T CB 1.825 70.719 68.868 0.042 0.000 0.960 85 T HN 0.130 nan 8.240 nan 0.000 0.441 86 V N 5.227 125.225 119.914 0.139 0.000 2.928 86 V HA 0.284 4.403 4.120 -0.002 0.000 0.307 86 V C -0.041 175.974 176.094 -0.132 0.000 1.105 86 V CA 0.117 62.288 62.300 -0.214 0.000 1.223 86 V CB 0.097 31.778 31.823 -0.237 0.000 0.930 86 V HN 0.859 nan 8.190 nan 0.000 0.499 87 L N 7.896 129.018 121.223 -0.168 0.000 2.309 87 L HA 0.516 4.855 4.340 -0.002 0.000 0.282 87 L C -2.080 174.776 176.870 -0.023 0.000 1.036 87 L CA -1.808 52.992 54.840 -0.066 0.000 0.806 87 L CB 1.927 43.958 42.059 -0.047 0.000 1.220 87 L HN 0.571 nan 8.230 nan 0.000 0.429 88 P HA 0.113 nan 4.420 nan 0.000 0.282 88 P C 0.446 177.758 177.300 0.020 0.000 1.262 88 P CA -0.475 62.636 63.100 0.019 0.000 0.773 88 P CB 1.340 33.057 31.700 0.027 0.000 0.879 89 S N 1.485 117.193 115.700 0.013 0.000 2.462 89 S HA -0.159 4.310 4.470 -0.002 0.000 0.243 89 S C 1.505 176.114 174.600 0.015 0.000 1.003 89 S CA 1.279 59.484 58.200 0.008 0.000 0.970 89 S CB -1.066 62.127 63.200 -0.011 0.000 0.762 89 S HN 0.464 nan 8.310 nan 0.000 0.510 90 S N 2.084 117.795 115.700 0.018 0.000 2.428 90 S HA 0.367 4.836 4.470 -0.002 0.000 0.230 90 S C 1.144 175.761 174.600 0.027 0.000 1.014 90 S CA 0.416 58.628 58.200 0.020 0.000 0.957 90 S CB -0.511 62.701 63.200 0.020 0.000 0.784 90 S HN 0.829 nan 8.310 nan 0.000 0.499 91 A N 2.162 125.003 122.820 0.035 0.000 2.425 91 A HA 0.293 4.612 4.320 -0.002 0.000 0.242 91 A C 0.308 177.919 177.584 0.045 0.000 1.077 91 A CA -0.219 51.846 52.037 0.047 0.000 0.781 91 A CB 0.194 19.232 19.000 0.063 0.000 1.020 91 A HN 0.181 nan 8.150 nan 0.000 0.494 92 Q N 2.158 121.986 119.800 0.048 0.000 2.294 92 Q HA 0.169 4.508 4.340 -0.002 0.000 0.257 92 Q C 0.969 177.000 176.000 0.051 0.000 0.955 92 Q CA -0.563 55.264 55.803 0.041 0.000 0.936 92 Q CB 1.232 29.992 28.738 0.036 0.000 1.188 92 Q HN 0.783 nan 8.270 nan 0.000 0.420 93 M N 1.487 121.108 119.600 0.034 0.000 2.116 93 M HA -0.237 4.242 4.480 -0.002 0.000 0.255 93 M C 1.565 177.901 176.300 0.060 0.000 1.075 93 M CA 2.031 57.343 55.300 0.019 0.000 1.087 93 M CB -1.147 31.425 32.600 -0.047 0.000 1.340 93 M HN 0.743 nan 8.290 nan 0.000 0.402 94 A N -0.670 122.179 122.820 0.048 0.000 2.119 94 A HA -0.119 4.200 4.320 -0.002 0.000 0.217 94 A C 1.755 179.411 177.584 0.119 0.000 1.153 94 A CA 1.390 53.472 52.037 0.075 0.000 0.692 94 A CB -0.438 18.576 19.000 0.023 0.000 0.799 94 A HN 0.404 nan 8.150 nan 0.000 0.458 95 D N 0.080 120.538 120.400 0.095 0.000 2.162 95 D HA -0.055 4.584 4.640 -0.002 0.000 0.205 95 D C 1.895 178.267 176.300 0.121 0.000 0.964 95 D CA 0.715 54.767 54.000 0.087 0.000 0.847 95 D CB -0.153 40.687 40.800 0.067 0.000 0.988 95 D HN 0.328 nan 8.370 nan 0.000 0.480 96 I N 0.561 121.235 120.570 0.174 0.000 2.226 96 I HA -0.259 3.910 4.170 -0.002 0.000 0.245 96 I C 2.340 178.623 176.117 0.278 0.000 1.100 96 I CA 0.959 62.432 61.300 0.289 0.000 1.374 96 I CB -1.278 36.849 38.000 0.212 0.000 1.057 96 I HN 0.054 nan 8.210 nan 0.000 0.413 97 Y N 2.374 122.728 120.300 0.089 0.000 2.097 97 Y HA -0.268 4.281 4.550 -0.002 0.000 0.282 97 Y C 2.825 178.762 175.900 0.060 0.000 1.152 97 Y CA 2.238 60.376 58.100 0.064 0.000 1.136 97 Y CB -0.277 38.188 38.460 0.008 0.000 0.975 97 Y HN 0.095 nan 8.280 nan 0.000 0.498 98 S N -0.043 115.680 115.700 0.038 0.000 2.406 98 S HA -0.142 4.327 4.470 -0.002 0.000 0.228 98 S C 1.934 176.449 174.600 -0.141 0.000 1.020 98 S CA 1.353 59.515 58.200 -0.064 0.000 0.965 98 S CB -0.249 62.979 63.200 0.047 0.000 0.798 98 S HN 0.424 nan 8.310 nan 0.000 0.488 99 K N 0.211 120.518 120.400 -0.155 0.000 2.031 99 K HA -0.013 4.306 4.320 -0.002 0.000 0.205 99 K C 0.853 177.236 176.600 -0.362 0.000 1.049 99 K CA 1.134 57.220 56.287 -0.334 0.000 0.939 99 K CB -0.082 32.080 32.500 -0.562 0.000 0.717 99 K HN 0.368 nan 8.250 nan 0.000 0.438 100 Y N 1.462 121.730 120.300 -0.053 0.000 2.467 100 Y HA 0.141 4.689 4.550 -0.003 0.000 0.250 100 Y C -0.268 175.605 175.900 -0.044 0.000 1.155 100 Y CA -0.539 57.548 58.100 -0.022 0.000 1.249 100 Y CB 0.211 38.686 38.460 0.025 0.000 1.146 100 Y HN -0.051 nan 8.280 nan 0.000 0.524 101 K N 1.126 121.481 120.400 -0.074 0.000 2.448 101 K HA 0.005 4.324 4.320 -0.002 0.000 0.278 101 K C -0.551 176.062 176.600 0.022 0.000 1.009 101 K CA -0.245 55.946 56.287 -0.160 0.000 0.995 101 K CB 0.828 32.941 32.500 -0.644 0.000 0.917 101 K HN 0.066 nan 8.250 nan 0.000 0.481 102 D N 1.389 121.894 120.400 0.177 0.000 2.368 102 D HA -0.084 4.555 4.640 -0.002 0.000 0.240 102 D C 1.110 177.526 176.300 0.193 0.000 1.169 102 D CA -0.008 54.133 54.000 0.235 0.000 0.906 102 D CB 1.016 42.084 40.800 0.446 0.000 1.187 102 D HN 0.736 nan 8.370 nan 0.000 0.435 103 E N 0.985 121.309 120.200 0.207 0.000 2.171 103 E HA -0.275 4.074 4.350 -0.002 0.000 0.197 103 E C 1.097 177.907 176.600 0.349 0.000 0.997 103 E CA 2.058 58.609 56.400 0.252 0.000 0.810 103 E CB -0.117 29.731 29.700 0.247 0.000 0.738 103 E HN 0.613 nan 8.360 nan 0.000 0.467 104 D N -1.423 119.221 120.400 0.407 0.000 2.371 104 D HA 0.008 4.647 4.640 -0.002 0.000 0.221 104 D C 1.455 177.785 176.300 0.050 0.000 0.986 104 D CA 1.014 55.126 54.000 0.186 0.000 0.899 104 D CB -0.117 40.840 40.800 0.263 0.000 0.902 104 D HN 0.372 nan 8.370 nan 0.000 0.530 105 G N -1.108 107.744 108.800 0.088 0.000 2.195 105 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.224 105 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.224 105 G C 0.023 174.911 174.900 -0.020 0.000 0.990 105 G CA -0.144 44.944 45.100 -0.019 0.000 0.639 105 G HN 0.336 nan 8.290 nan 0.000 0.514 106 F N 0.010 120.044 119.950 0.140 0.000 2.375 106 F HA 0.667 5.193 4.527 -0.002 0.000 0.333 106 F C 0.590 176.435 175.800 0.075 0.000 1.104 106 F CA -0.992 57.035 58.000 0.046 0.000 1.149 106 F CB 1.398 40.266 39.000 -0.220 0.000 1.190 106 F HN 0.083 nan 8.300 nan 0.000 0.533 107 L N 4.410 125.805 121.223 0.287 0.000 2.257 107 L HA 0.350 4.689 4.340 -0.002 0.000 0.290 107 L C -1.434 175.485 176.870 0.082 0.000 1.044 107 L CA -0.385 54.581 54.840 0.209 0.000 0.810 107 L CB -0.161 42.043 42.059 0.242 0.000 1.193 107 L HN 0.342 nan 8.230 nan 0.000 0.425 108 Y N 6.226 126.608 120.300 0.135 0.000 2.383 108 Y HA 0.513 5.062 4.550 -0.002 0.000 0.344 108 Y C 0.242 176.201 175.900 0.098 0.000 0.986 108 Y CA -0.113 58.048 58.100 0.102 0.000 1.175 108 Y CB 0.861 39.381 38.460 0.100 0.000 1.152 108 Y HN 0.521 nan 8.280 nan 0.000 0.511 109 M N 4.037 123.762 119.600 0.207 0.000 2.598 109 M HA 0.517 4.996 4.480 -0.002 0.000 0.317 109 M C -0.639 175.824 176.300 0.271 0.000 1.179 109 M CA -1.011 54.421 55.300 0.220 0.000 0.936 109 M CB 2.172 34.898 32.600 0.209 0.000 1.713 109 M HN 0.378 nan 8.290 nan 0.000 0.460 110 K N 1.547 122.122 120.400 0.293 0.000 2.221 110 K HA 0.648 4.967 4.320 -0.002 0.000 0.243 110 K C -1.496 175.363 176.600 0.432 0.000 0.968 110 K CA -0.626 55.820 56.287 0.264 0.000 0.846 110 K CB 2.411 34.990 32.500 0.133 0.000 1.141 110 K HN 0.703 nan 8.250 nan 0.000 0.434 111 Y N -2.594 117.877 120.300 0.284 0.000 2.545 111 Y HA 0.698 5.247 4.550 -0.001 0.000 0.348 111 Y C -0.559 175.510 175.900 0.281 0.000 1.002 111 Y CA -1.030 57.238 58.100 0.280 0.000 1.039 111 Y CB 2.118 40.651 38.460 0.122 0.000 1.271 111 Y HN 0.476 nan 8.280 nan 0.000 0.467 112 S N 1.100 117.078 115.700 0.464 0.000 2.537 112 S HA 0.748 5.217 4.470 -0.002 0.000 0.270 112 S C -0.318 174.501 174.600 0.364 0.000 1.142 112 S CA -0.101 58.303 58.200 0.341 0.000 0.870 112 S CB 1.167 64.567 63.200 0.334 0.000 1.112 112 S HN 1.430 nan 8.310 nan 0.000 0.466 113 G N 1.270 110.212 108.800 0.236 0.000 2.509 113 G HA2 0.367 4.326 3.960 -0.002 0.000 0.269 113 G HA3 0.367 4.326 3.960 -0.002 0.000 0.269 113 G C 0.255 175.311 174.900 0.261 0.000 1.416 113 G CA -0.339 44.865 45.100 0.173 0.000 1.052 113 G HN 0.802 nan 8.290 nan 0.000 0.542 114 E N -0.394 119.916 120.200 0.183 0.000 2.371 114 E HA 0.211 4.560 4.350 -0.002 0.000 0.194 114 E C 1.176 177.811 176.600 0.058 0.000 1.012 114 E CA 0.186 56.700 56.400 0.191 0.000 0.860 114 E CB 0.314 30.107 29.700 0.155 0.000 0.811 114 E HN 0.386 nan 8.360 nan 0.000 0.502 115 A N 1.373 124.188 122.820 -0.008 0.000 2.327 115 A HA 0.465 4.784 4.320 -0.002 0.000 0.283 115 A C -0.116 177.354 177.584 -0.189 0.000 1.127 115 A CA -0.059 51.907 52.037 -0.117 0.000 0.810 115 A CB 0.848 19.747 19.000 -0.168 0.000 1.066 115 A HN -0.034 nan 8.150 nan 0.000 0.492 116 T N 1.116 115.517 114.554 -0.255 0.000 2.894 116 T HA 0.479 4.828 4.350 -0.002 0.000 0.309 116 T C 0.011 174.522 174.700 -0.315 0.000 1.208 116 T CA -0.207 61.742 62.100 -0.251 0.000 1.016 116 T CB 0.957 69.769 68.868 -0.094 0.000 1.192 116 T HN 0.359 nan 8.240 nan 0.000 0.491 117 F N 1.686 121.599 119.950 -0.060 0.000 2.104 117 F HA 0.409 4.935 4.527 -0.001 0.000 0.288 117 F C 2.035 177.814 175.800 -0.035 0.000 1.107 117 F CA 1.287 59.254 58.000 -0.056 0.000 1.208 117 F CB -0.684 38.262 39.000 -0.090 0.000 1.033 117 F HN 0.975 nan 8.300 nan 0.000 0.478 118 G N 0.000 108.900 108.800 0.167 0.000 5.446 118 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 118 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 118 G CA 0.000 45.161 45.100 0.101 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925