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 1s69_1_A DATA FIRST_RESID 2 DATA SEQUENCE STLYEKLGGT TAVDLAVDKF YERVLQDDRI KHFFADVDMA KQRAHQKAFL DATA SEQUENCE TYAFGGTDKY DGRYMREAHK ELVENHGLNG EHFDAVAEDL LATLKEMGVP DATA SEQUENCE EDLIAEVAAV AGAPAHKRDV LNQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.604 174.600 0.006 0.000 1.055 2 S CA 0.000 58.202 58.200 0.003 0.000 1.107 2 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 3 T N 0.493 115.064 114.554 0.029 0.000 2.828 3 T HA 0.479 4.828 4.350 -0.001 0.000 0.290 3 T C 1.286 176.002 174.700 0.026 0.000 1.019 3 T CA -0.460 61.665 62.100 0.041 0.000 1.031 3 T CB 0.524 69.447 68.868 0.093 0.000 1.001 3 T HN 0.908 nan 8.240 nan 0.000 0.531 4 L N 0.945 122.172 121.223 0.007 0.000 2.013 4 L HA -0.049 4.290 4.340 -0.001 0.000 0.212 4 L C 2.270 179.135 176.870 -0.009 0.000 1.073 4 L CA 1.877 56.677 54.840 -0.066 0.000 0.753 4 L CB -1.627 40.338 42.059 -0.157 0.000 0.890 4 L HN 0.851 nan 8.230 nan 0.000 0.432 5 Y N 0.866 121.168 120.300 0.003 0.000 2.040 5 Y HA -0.349 4.200 4.550 -0.001 0.000 0.275 5 Y C 2.514 178.423 175.900 0.015 0.000 1.171 5 Y CA 2.490 60.633 58.100 0.071 0.000 1.123 5 Y CB -0.474 38.042 38.460 0.094 0.000 0.963 5 Y HN 0.415 nan 8.280 nan 0.000 0.493 6 E N -0.183 120.021 120.200 0.007 0.000 2.058 6 E HA -0.234 4.115 4.350 -0.001 0.000 0.194 6 E C 2.160 178.691 176.600 -0.114 0.000 0.997 6 E CA 1.707 58.048 56.400 -0.098 0.000 0.801 6 E CB -0.154 29.544 29.700 -0.002 0.000 0.746 6 E HN 0.479 nan 8.360 nan 0.000 0.450 7 K N 0.334 120.684 120.400 -0.082 0.000 2.147 7 K HA -0.109 4.211 4.320 -0.001 0.000 0.205 7 K C 2.094 178.627 176.600 -0.112 0.000 1.049 7 K CA 0.801 57.034 56.287 -0.089 0.000 0.936 7 K CB -0.048 32.402 32.500 -0.084 0.000 0.722 7 K HN 0.136 nan 8.250 nan 0.000 0.446 8 L N -0.752 120.387 121.223 -0.140 0.000 2.217 8 L HA -0.051 4.288 4.340 -0.001 0.000 0.211 8 L C 1.290 178.080 176.870 -0.134 0.000 1.107 8 L CA 1.037 55.792 54.840 -0.141 0.000 0.783 8 L CB 0.011 41.980 42.059 -0.151 0.000 0.919 8 L HN 0.533 nan 8.230 nan 0.000 0.442 9 G N -1.509 107.183 108.800 -0.180 0.000 2.173 9 G HA2 0.067 4.027 3.960 -0.001 0.000 0.142 9 G HA3 0.067 4.027 3.960 -0.001 0.000 0.142 9 G C 0.582 175.323 174.900 -0.265 0.000 1.019 9 G CA -0.283 44.714 45.100 -0.171 0.000 0.699 9 G HN 0.693 nan 8.290 nan 0.000 0.495 10 G N -0.622 107.869 108.800 -0.515 0.000 2.601 10 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.252 10 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.252 10 G C 1.147 175.714 174.900 -0.555 0.000 1.294 10 G CA 0.973 45.522 45.100 -0.918 0.000 0.912 10 G HN 1.291 nan 8.290 nan 0.000 0.574 11 T N 0.781 115.216 114.554 -0.198 0.000 2.624 11 T HA -0.229 4.120 4.350 -0.001 0.000 0.268 11 T C 2.834 177.560 174.700 0.042 0.000 1.041 11 T CA 4.349 66.504 62.100 0.092 0.000 1.159 11 T CB -1.035 67.906 68.868 0.122 0.000 0.863 11 T HN 1.701 nan 8.240 nan 0.000 0.434 12 T N 0.621 115.171 114.554 -0.007 0.000 2.904 12 T HA 0.158 4.507 4.350 -0.001 0.000 0.267 12 T C 2.240 176.943 174.700 0.004 0.000 1.059 12 T CA 1.080 63.184 62.100 0.007 0.000 1.137 12 T CB -0.534 68.332 68.868 -0.004 0.000 0.879 12 T HN 0.367 nan 8.240 nan 0.000 0.467 13 A N 1.347 124.150 122.820 -0.029 0.000 1.877 13 A HA 0.065 4.385 4.320 -0.001 0.000 0.216 13 A C 2.644 180.252 177.584 0.040 0.000 1.186 13 A CA 1.708 53.736 52.037 -0.015 0.000 0.620 13 A CB -1.176 17.789 19.000 -0.058 0.000 0.822 13 A HN 0.413 nan 8.150 nan 0.000 0.443 14 V N 0.972 120.934 119.914 0.081 0.000 2.407 14 V HA -0.271 3.849 4.120 -0.001 0.000 0.248 14 V C 2.420 178.589 176.094 0.125 0.000 1.055 14 V CA 2.325 64.721 62.300 0.159 0.000 1.049 14 V CB -0.759 31.230 31.823 0.276 0.000 0.662 14 V HN 0.746 nan 8.190 nan 0.000 0.455 15 D N -0.254 120.210 120.400 0.107 0.000 2.097 15 D HA -0.171 4.468 4.640 -0.001 0.000 0.195 15 D C 2.247 178.600 176.300 0.090 0.000 0.989 15 D CA 1.267 55.326 54.000 0.098 0.000 0.827 15 D CB 0.100 40.947 40.800 0.079 0.000 0.966 15 D HN 0.368 nan 8.370 nan 0.000 0.456 16 L N 0.742 122.006 121.223 0.069 0.000 2.027 16 L HA -0.139 4.200 4.340 -0.001 0.000 0.206 16 L C 2.646 179.558 176.870 0.071 0.000 1.074 16 L CA 1.576 56.451 54.840 0.059 0.000 0.745 16 L CB -0.791 41.291 42.059 0.037 0.000 0.898 16 L HN 0.025 nan 8.230 nan 0.000 0.433 17 A N -0.538 122.325 122.820 0.072 0.000 1.883 17 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 17 A C 2.242 179.890 177.584 0.105 0.000 1.186 17 A CA 2.044 54.125 52.037 0.074 0.000 0.624 17 A CB -0.932 18.109 19.000 0.069 0.000 0.822 17 A HN 0.324 nan 8.150 nan 0.000 0.444 18 V N 0.527 120.515 119.914 0.123 0.000 2.343 18 V HA -0.243 3.876 4.120 -0.001 0.000 0.247 18 V C 2.205 178.447 176.094 0.247 0.000 1.051 18 V CA 2.344 64.758 62.300 0.190 0.000 1.036 18 V CB -0.820 31.137 31.823 0.224 0.000 0.654 18 V HN 0.505 nan 8.190 nan 0.000 0.451 19 D N -0.205 120.305 120.400 0.183 0.000 2.097 19 D HA -0.126 4.514 4.640 -0.001 0.000 0.195 19 D C 2.290 178.657 176.300 0.112 0.000 0.989 19 D CA 1.005 55.099 54.000 0.156 0.000 0.827 19 D CB -0.222 40.638 40.800 0.100 0.000 0.966 19 D HN 0.221 nan 8.370 nan 0.000 0.456 20 K N 0.349 120.802 120.400 0.089 0.000 2.097 20 K HA -0.083 4.236 4.320 -0.001 0.000 0.205 20 K C 2.019 178.644 176.600 0.042 0.000 1.050 20 K CA 0.267 56.588 56.287 0.057 0.000 0.938 20 K CB -0.892 31.642 32.500 0.056 0.000 0.718 20 K HN 0.221 nan 8.250 nan 0.000 0.442 21 F N 0.729 120.607 119.950 -0.121 0.000 2.095 21 F HA -0.255 4.272 4.527 0.000 0.000 0.298 21 F C 1.901 177.509 175.800 -0.321 0.000 1.104 21 F CA 1.486 59.336 58.000 -0.249 0.000 1.232 21 F CB -0.559 38.228 39.000 -0.354 0.000 0.987 21 F HN -0.029 nan 8.300 nan 0.000 0.475 22 Y N 1.092 121.178 120.300 -0.357 0.000 2.293 22 Y HA -0.119 4.435 4.550 0.006 0.000 0.291 22 Y C 2.438 178.127 175.900 -0.352 0.000 1.137 22 Y CA 1.539 59.334 58.100 -0.507 0.000 1.202 22 Y CB -1.006 37.255 38.460 -0.332 0.000 0.990 22 Y HN 0.229 nan 8.280 nan 0.000 0.537 23 E N -0.103 120.054 120.200 -0.072 0.000 2.058 23 E HA -0.277 4.072 4.350 -0.001 0.000 0.194 23 E C 2.311 178.846 176.600 -0.107 0.000 0.997 23 E CA 1.382 57.743 56.400 -0.066 0.000 0.801 23 E CB -0.185 29.500 29.700 -0.024 0.000 0.746 23 E HN 0.369 nan 8.360 nan 0.000 0.450 24 R N 0.727 121.139 120.500 -0.147 0.000 2.066 24 R HA -0.126 4.213 4.340 -0.001 0.000 0.232 24 R C 2.328 178.515 176.300 -0.189 0.000 1.131 24 R CA 1.164 57.184 56.100 -0.133 0.000 0.955 24 R CB -0.231 30.010 30.300 -0.098 0.000 0.851 24 R HN 0.015 nan 8.270 nan 0.000 0.432 25 V N 1.285 120.971 119.914 -0.380 0.000 2.324 25 V HA -0.254 3.865 4.120 -0.001 0.000 0.250 25 V C 2.097 178.077 176.094 -0.191 0.000 1.060 25 V CA 1.424 63.499 62.300 -0.375 0.000 1.042 25 V CB -0.403 30.984 31.823 -0.728 0.000 0.650 25 V HN 0.310 nan 8.190 nan 0.000 0.450 26 L N -0.278 120.837 121.223 -0.181 0.000 2.465 26 L HA -0.019 4.320 4.340 -0.001 0.000 0.224 26 L C 2.082 178.935 176.870 -0.028 0.000 1.145 26 L CA 1.460 56.250 54.840 -0.083 0.000 0.834 26 L CB -0.843 41.167 42.059 -0.082 0.000 0.944 26 L HN 0.390 nan 8.230 nan 0.000 0.451 27 Q N -1.421 118.357 119.800 -0.037 0.000 2.319 27 Q HA 0.109 4.448 4.340 -0.001 0.000 0.202 27 Q C 0.115 176.122 176.000 0.011 0.000 0.896 27 Q CA 0.062 55.859 55.803 -0.008 0.000 0.942 27 Q CB 0.246 28.976 28.738 -0.014 0.000 1.083 27 Q HN 0.296 nan 8.270 nan 0.000 0.510 28 D N 1.298 121.707 120.400 0.014 0.000 2.411 28 D HA 0.044 4.683 4.640 -0.001 0.000 0.225 28 D C 0.086 176.447 176.300 0.101 0.000 1.156 28 D CA -0.158 53.871 54.000 0.048 0.000 0.874 28 D CB 0.839 41.659 40.800 0.034 0.000 1.034 28 D HN -0.165 nan 8.370 nan 0.000 0.502 29 D N 2.789 123.250 120.400 0.101 0.000 2.265 29 D HA -0.129 4.510 4.640 -0.001 0.000 0.208 29 D C 1.724 178.149 176.300 0.208 0.000 0.977 29 D CA 0.737 54.816 54.000 0.131 0.000 0.871 29 D CB 0.232 41.084 40.800 0.085 0.000 0.925 29 D HN 0.486 nan 8.370 nan 0.000 0.485 30 R N -0.110 120.519 120.500 0.215 0.000 2.148 30 R HA 0.017 4.357 4.340 -0.001 0.000 0.227 30 R C 1.934 178.502 176.300 0.448 0.000 1.103 30 R CA 1.009 57.297 56.100 0.313 0.000 0.983 30 R CB 0.046 30.500 30.300 0.257 0.000 0.874 30 R HN 0.388 nan 8.270 nan 0.000 0.451 31 I N -3.266 117.490 120.570 0.309 0.000 4.765 31 I HA 0.093 4.263 4.170 -0.001 0.000 0.349 31 I C 1.493 177.677 176.117 0.112 0.000 1.278 31 I CA -0.383 61.061 61.300 0.241 0.000 1.331 31 I CB 0.269 38.462 38.000 0.323 0.000 1.570 31 I HN -0.148 nan 8.210 nan 0.000 0.538 32 K N 2.584 123.075 120.400 0.151 0.000 2.147 32 K HA -0.201 4.118 4.320 -0.001 0.000 0.205 32 K C 1.886 178.567 176.600 0.136 0.000 1.049 32 K CA 2.030 58.423 56.287 0.176 0.000 0.936 32 K CB -0.836 31.739 32.500 0.124 0.000 0.722 32 K HN 0.640 nan 8.250 nan 0.000 0.446 33 H N -0.221 118.857 119.070 0.013 0.000 2.491 33 H HA -0.040 4.514 4.556 -0.002 0.000 0.290 33 H C 1.472 176.649 175.328 -0.251 0.000 1.050 33 H CA 0.678 56.641 56.048 -0.141 0.000 1.309 33 H CB -0.734 28.878 29.762 -0.251 0.000 1.392 33 H HN 0.163 nan 8.280 nan 0.000 0.554 34 F N 0.829 120.460 119.950 -0.532 0.000 2.333 34 F HA -0.062 4.464 4.527 -0.002 0.000 0.300 34 F C 1.358 176.796 175.800 -0.604 0.000 1.083 34 F CA 0.930 58.592 58.000 -0.563 0.000 1.395 34 F CB -0.435 38.167 39.000 -0.663 0.000 1.056 34 F HN 0.062 nan 8.300 nan 0.000 0.529 35 F N -1.177 118.759 119.950 -0.024 0.000 2.664 35 F HA 0.347 4.870 4.527 -0.007 0.000 0.303 35 F C 1.982 177.750 175.800 -0.053 0.000 1.092 35 F CA 0.163 58.144 58.000 -0.031 0.000 1.305 35 F CB -0.889 38.094 39.000 -0.028 0.000 1.054 35 F HN -0.089 nan 8.300 nan 0.000 0.565 36 A N -0.048 122.795 122.820 0.039 0.000 1.917 36 A HA -0.207 4.113 4.320 -0.001 0.000 0.219 36 A C 1.668 179.252 177.584 0.000 0.000 1.182 36 A CA 2.168 54.214 52.037 0.015 0.000 0.633 36 A CB -0.445 18.540 19.000 -0.024 0.000 0.819 36 A HN 0.270 nan 8.150 nan 0.000 0.448 37 D N -0.779 119.601 120.400 -0.033 0.000 2.463 37 D HA 0.268 4.908 4.640 -0.001 0.000 0.224 37 D C -0.596 175.695 176.300 -0.014 0.000 1.174 37 D CA 0.053 54.036 54.000 -0.027 0.000 0.829 37 D CB 0.661 41.433 40.800 -0.047 0.000 0.993 37 D HN 0.138 nan 8.370 nan 0.000 0.497 38 V N 1.454 121.378 119.914 0.015 0.000 2.439 38 V HA 0.052 4.172 4.120 -0.001 0.000 0.282 38 V C 0.370 176.486 176.094 0.037 0.000 1.039 38 V CA -0.856 61.467 62.300 0.037 0.000 0.913 38 V CB 2.081 33.964 31.823 0.099 0.000 0.983 38 V HN -0.009 nan 8.190 nan 0.000 0.460 39 D N 5.209 125.622 120.400 0.022 0.000 2.348 39 D HA 0.054 4.693 4.640 -0.001 0.000 0.259 39 D C 0.957 177.249 176.300 -0.013 0.000 1.296 39 D CA -0.143 53.861 54.000 0.006 0.000 0.931 39 D CB 0.979 41.784 40.800 0.008 0.000 1.067 39 D HN 0.315 nan 8.370 nan 0.000 0.503 40 M N 3.068 122.642 119.600 -0.043 0.000 2.319 40 M HA -0.038 4.441 4.480 -0.001 0.000 0.265 40 M C 1.940 178.174 176.300 -0.111 0.000 1.068 40 M CA 0.506 55.734 55.300 -0.119 0.000 1.118 40 M CB -1.169 31.350 32.600 -0.135 0.000 1.395 40 M HN 0.490 nan 8.290 nan 0.000 0.435 41 A N 0.736 123.518 122.820 -0.063 0.000 1.877 41 A HA -0.165 4.155 4.320 -0.001 0.000 0.216 41 A C 2.332 179.876 177.584 -0.067 0.000 1.186 41 A CA 1.568 53.574 52.037 -0.051 0.000 0.620 41 A CB -0.463 18.516 19.000 -0.036 0.000 0.822 41 A HN 0.436 nan 8.150 nan 0.000 0.443 42 K N -1.046 119.313 120.400 -0.069 0.000 2.097 42 K HA -0.183 4.137 4.320 -0.001 0.000 0.205 42 K C 2.389 178.938 176.600 -0.085 0.000 1.050 42 K CA 1.534 57.749 56.287 -0.120 0.000 0.938 42 K CB -0.110 32.361 32.500 -0.048 0.000 0.718 42 K HN 0.485 nan 8.250 nan 0.000 0.442 43 Q N 1.454 121.259 119.800 0.009 0.000 2.020 43 Q HA -0.115 4.224 4.340 -0.001 0.000 0.202 43 Q C 1.864 177.874 176.000 0.017 0.000 0.982 43 Q CA 1.605 57.435 55.803 0.046 0.000 0.838 43 Q CB -0.032 28.623 28.738 -0.138 0.000 0.899 43 Q HN 0.143 nan 8.270 nan 0.000 0.423 44 R N -0.406 120.045 120.500 -0.082 0.000 2.112 44 R HA -0.195 4.145 4.340 -0.001 0.000 0.242 44 R C 2.248 178.623 176.300 0.125 0.000 1.137 44 R CA 1.535 57.685 56.100 0.084 0.000 0.944 44 R CB -0.689 29.646 30.300 0.059 0.000 0.857 44 R HN 0.389 nan 8.270 nan 0.000 0.435 45 A N 0.679 123.514 122.820 0.027 0.000 1.902 45 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 45 A C 1.855 179.487 177.584 0.079 0.000 1.181 45 A CA 1.362 53.402 52.037 0.005 0.000 0.623 45 A CB -0.668 18.267 19.000 -0.108 0.000 0.818 45 A HN 0.322 nan 8.150 nan 0.000 0.443 46 H N -0.972 118.191 119.070 0.155 0.000 2.319 46 H HA -0.146 4.408 4.556 -0.003 0.000 0.299 46 H C 2.248 177.730 175.328 0.257 0.000 1.092 46 H CA 2.093 58.291 56.048 0.250 0.000 1.302 46 H CB -0.385 29.513 29.762 0.226 0.000 1.373 46 H HN 0.597 nan 8.280 nan 0.000 0.497 47 Q N 1.296 121.319 119.800 0.371 0.000 2.119 47 Q HA -0.088 4.252 4.340 -0.001 0.000 0.201 47 Q C 2.110 178.236 176.000 0.210 0.000 0.972 47 Q CA 1.401 57.388 55.803 0.306 0.000 0.847 47 Q CB 0.105 29.113 28.738 0.451 0.000 0.903 47 Q HN 0.320 nan 8.270 nan 0.000 0.433 48 K N -0.540 119.982 120.400 0.203 0.000 2.026 48 K HA -0.103 4.216 4.320 -0.001 0.000 0.208 48 K C 2.032 178.700 176.600 0.113 0.000 1.048 48 K CA 1.313 57.685 56.287 0.142 0.000 0.929 48 K CB -0.321 32.263 32.500 0.139 0.000 0.713 48 K HN 0.266 nan 8.250 nan 0.000 0.439 49 A N 0.746 123.673 122.820 0.178 0.000 1.902 49 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 49 A C 2.032 179.715 177.584 0.165 0.000 1.181 49 A CA 1.197 53.358 52.037 0.207 0.000 0.623 49 A CB -0.674 18.529 19.000 0.337 0.000 0.818 49 A HN 0.347 nan 8.150 nan 0.000 0.443 50 F N 0.461 120.372 119.950 -0.065 0.000 2.113 50 F HA -0.088 4.438 4.527 -0.000 0.000 0.297 50 F C 1.922 177.563 175.800 -0.266 0.000 1.103 50 F CA 1.706 59.453 58.000 -0.421 0.000 1.248 50 F CB -0.175 38.386 39.000 -0.731 0.000 0.999 50 F HN 0.121 nan 8.300 nan 0.000 0.475 51 L N -0.809 120.240 121.223 -0.290 0.000 2.156 51 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 51 L C 2.286 178.706 176.870 -0.750 0.000 1.095 51 L CA 1.388 55.773 54.840 -0.758 0.000 0.770 51 L CB -1.097 40.536 42.059 -0.710 0.000 0.914 51 L HN 0.136 nan 8.230 nan 0.000 0.439 52 T N -0.702 113.640 114.554 -0.354 0.000 2.684 52 T HA -0.287 4.063 4.350 -0.001 0.000 0.267 52 T C 1.685 176.119 174.700 -0.442 0.000 1.036 52 T CA 1.979 63.840 62.100 -0.398 0.000 1.148 52 T CB -0.413 68.262 68.868 -0.321 0.000 0.863 52 T HN 0.404 nan 8.240 nan 0.000 0.436 53 Y N 2.207 122.237 120.300 -0.451 0.000 2.097 53 Y HA -0.082 4.468 4.550 -0.001 0.000 0.282 53 Y C 2.489 178.124 175.900 -0.441 0.000 1.152 53 Y CA 1.107 58.960 58.100 -0.411 0.000 1.136 53 Y CB -0.891 37.336 38.460 -0.389 0.000 0.975 53 Y HN 0.152 nan 8.280 nan 0.000 0.498 54 A N -0.264 121.884 122.820 -1.120 0.000 2.019 54 A HA -0.111 4.209 4.320 -0.001 0.000 0.219 54 A C 1.472 178.827 177.584 -0.381 0.000 1.164 54 A CA 1.416 52.864 52.037 -0.983 0.000 0.644 54 A CB -1.119 17.385 19.000 -0.826 0.000 0.805 54 A HN 0.523 nan 8.150 nan 0.000 0.449 55 F N -0.901 118.841 119.950 -0.348 0.000 2.693 55 F HA 0.379 4.907 4.527 0.000 0.000 0.303 55 F C 1.781 177.496 175.800 -0.143 0.000 1.097 55 F CA -0.343 57.557 58.000 -0.166 0.000 1.330 55 F CB -0.557 38.434 39.000 -0.015 0.000 1.067 55 F HN 0.342 nan 8.300 nan 0.000 0.565 56 G N 0.105 108.836 108.800 -0.114 0.000 2.141 56 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.242 56 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.242 56 G C 1.458 176.291 174.900 -0.111 0.000 0.982 56 G CA 0.193 45.222 45.100 -0.118 0.000 0.662 56 G HN 0.633 nan 8.290 nan 0.000 0.527 57 G N -0.628 108.010 108.800 -0.271 0.000 2.712 57 G HA2 0.444 4.403 3.960 -0.001 0.000 0.212 57 G HA3 0.444 4.403 3.960 -0.001 0.000 0.212 57 G C 0.756 175.466 174.900 -0.316 0.000 1.142 57 G CA 1.941 46.741 45.100 -0.500 0.000 0.789 57 G HN 1.708 nan 8.290 nan 0.000 0.535 58 T N -3.961 110.477 114.554 -0.194 0.000 2.868 58 T HA 0.374 4.723 4.350 -0.001 0.000 0.306 58 T C -0.141 174.580 174.700 0.036 0.000 1.224 58 T CA -0.603 61.460 62.100 -0.060 0.000 1.012 58 T CB 2.101 70.950 68.868 -0.032 0.000 1.221 58 T HN -0.185 nan 8.240 nan 0.000 0.499 59 D N 0.737 121.173 120.400 0.059 0.000 2.117 59 D HA 0.062 4.702 4.640 -0.001 0.000 0.197 59 D C 0.502 176.936 176.300 0.222 0.000 0.987 59 D CA 1.391 55.452 54.000 0.102 0.000 0.829 59 D CB 0.233 41.066 40.800 0.055 0.000 0.961 59 D HN 0.500 nan 8.370 nan 0.000 0.460 60 K N -1.035 119.449 120.400 0.140 0.000 2.444 60 K HA 0.276 4.596 4.320 -0.001 0.000 0.252 60 K C -1.221 175.259 176.600 -0.200 0.000 0.993 60 K CA -0.920 55.330 56.287 -0.060 0.000 0.847 60 K CB 2.400 34.847 32.500 -0.088 0.000 1.340 60 K HN -0.169 nan 8.250 nan 0.000 0.446 61 Y N 1.501 121.364 120.300 -0.729 0.000 2.335 61 Y HA 0.197 4.745 4.550 -0.003 0.000 0.339 61 Y C -0.827 174.898 175.900 -0.291 0.000 0.987 61 Y CA -1.330 56.458 58.100 -0.520 0.000 1.140 61 Y CB 0.979 39.023 38.460 -0.693 0.000 1.173 61 Y HN 0.526 nan 8.280 nan 0.000 0.486 62 D N 4.448 124.466 120.400 -0.638 0.000 2.468 62 D HA 0.525 5.165 4.640 -0.001 0.000 0.218 62 D C -0.011 175.749 176.300 -0.900 0.000 1.155 62 D CA 0.695 54.346 54.000 -0.581 0.000 0.924 62 D CB -0.208 40.428 40.800 -0.273 0.000 1.029 62 D HN 0.917 nan 8.370 nan 0.000 0.515 63 G N 2.166 110.340 108.800 -1.043 0.000 2.321 63 G HA2 0.183 4.142 3.960 -0.001 0.000 0.296 63 G HA3 0.183 4.142 3.960 -0.001 0.000 0.296 63 G C -0.944 173.672 174.900 -0.474 0.000 1.287 63 G CA -1.101 43.513 45.100 -0.810 0.000 0.846 63 G HN 0.324 nan 8.290 nan 0.000 0.508 64 R N -0.710 119.685 120.500 -0.174 0.000 2.641 64 R HA 0.381 4.721 4.340 -0.001 0.000 0.269 64 R C -0.477 175.807 176.300 -0.027 0.000 1.074 64 R CA -0.190 55.861 56.100 -0.082 0.000 1.133 64 R CB 0.411 30.674 30.300 -0.061 0.000 1.029 64 R HN 0.516 nan 8.270 nan 0.000 0.488 65 Y N 1.486 121.835 120.300 0.082 0.000 2.457 65 Y HA -0.105 4.445 4.550 -0.001 0.000 0.341 65 Y C 1.758 177.709 175.900 0.084 0.000 1.240 65 Y CA -0.131 58.036 58.100 0.112 0.000 1.437 65 Y CB 0.455 38.961 38.460 0.077 0.000 1.328 65 Y HN 0.437 nan 8.280 nan 0.000 0.588 66 M N 1.121 120.884 119.600 0.272 0.000 2.149 66 M HA -0.202 4.277 4.480 -0.001 0.000 0.261 66 M C 2.120 178.572 176.300 0.253 0.000 1.064 66 M CA 1.574 57.011 55.300 0.229 0.000 1.102 66 M CB -0.965 31.744 32.600 0.181 0.000 1.369 66 M HN 0.741 nan 8.290 nan 0.000 0.408 67 R N 0.999 121.608 120.500 0.182 0.000 2.066 67 R HA -0.172 4.168 4.340 -0.001 0.000 0.232 67 R C 2.151 178.508 176.300 0.094 0.000 1.131 67 R CA 1.922 58.091 56.100 0.115 0.000 0.955 67 R CB -0.163 30.177 30.300 0.066 0.000 0.851 67 R HN 0.599 nan 8.270 nan 0.000 0.432 68 E N -0.049 120.207 120.200 0.093 0.000 2.106 68 E HA -0.142 4.207 4.350 -0.001 0.000 0.192 68 E C 1.823 178.416 176.600 -0.012 0.000 0.984 68 E CA 1.062 57.491 56.400 0.048 0.000 0.806 68 E CB -0.277 29.465 29.700 0.068 0.000 0.750 68 E HN 0.390 nan 8.360 nan 0.000 0.458 69 A N 1.348 124.133 122.820 -0.057 0.000 1.940 69 A HA -0.185 4.135 4.320 -0.001 0.000 0.219 69 A C 1.318 178.646 177.584 -0.427 0.000 1.176 69 A CA 1.836 53.707 52.037 -0.276 0.000 0.631 69 A CB -0.705 18.049 19.000 -0.410 0.000 0.814 69 A HN 0.437 nan 8.150 nan 0.000 0.446 70 H N -1.947 117.101 119.070 -0.037 0.000 2.652 70 H HA 0.199 4.755 4.556 0.001 0.000 0.274 70 H C 1.644 176.954 175.328 -0.031 0.000 1.021 70 H CA 0.461 56.476 56.048 -0.056 0.000 1.187 70 H CB 0.370 30.087 29.762 -0.074 0.000 1.505 70 H HN 0.513 nan 8.280 nan 0.000 0.530 71 K N 1.332 121.764 120.400 0.054 0.000 2.044 71 K HA -0.224 4.096 4.320 -0.001 0.000 0.210 71 K C 2.034 178.663 176.600 0.048 0.000 1.049 71 K CA 1.641 57.954 56.287 0.044 0.000 0.927 71 K CB 0.148 32.662 32.500 0.024 0.000 0.713 71 K HN 0.206 nan 8.250 nan 0.000 0.443 72 E N 1.001 121.229 120.200 0.047 0.000 2.150 72 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 72 E C 2.060 178.762 176.600 0.170 0.000 0.985 72 E CA 0.931 57.379 56.400 0.080 0.000 0.814 72 E CB -0.043 29.702 29.700 0.074 0.000 0.752 72 E HN 0.417 nan 8.360 nan 0.000 0.466 73 L N -0.113 121.209 121.223 0.165 0.000 2.056 73 L HA -0.149 4.190 4.340 -0.001 0.000 0.207 73 L C 2.678 179.663 176.870 0.191 0.000 1.078 73 L CA 0.781 55.765 54.840 0.240 0.000 0.749 73 L CB -0.629 41.464 42.059 0.058 0.000 0.901 73 L HN -0.029 nan 8.230 nan 0.000 0.433 74 V N 0.044 120.018 119.914 0.100 0.000 2.295 74 V HA -0.250 3.870 4.120 -0.001 0.000 0.246 74 V C 2.401 178.532 176.094 0.061 0.000 1.049 74 V CA 1.855 64.200 62.300 0.075 0.000 1.024 74 V CB -0.460 31.388 31.823 0.042 0.000 0.648 74 V HN 0.445 nan 8.190 nan 0.000 0.447 75 E N 0.137 120.359 120.200 0.037 0.000 2.107 75 E HA -0.123 4.226 4.350 -0.001 0.000 0.191 75 E C 1.652 178.221 176.600 -0.050 0.000 0.982 75 E CA 1.163 57.563 56.400 0.000 0.000 0.809 75 E CB -0.068 29.630 29.700 -0.003 0.000 0.756 75 E HN 0.576 nan 8.360 nan 0.000 0.459 76 N N -0.699 117.930 118.700 -0.120 0.000 2.294 76 N HA 0.025 4.764 4.740 -0.001 0.000 0.186 76 N C 0.609 175.755 175.510 -0.606 0.000 1.107 76 N CA 0.526 53.343 53.050 -0.389 0.000 0.884 76 N CB 0.614 38.789 38.487 -0.520 0.000 1.030 76 N HN 0.219 nan 8.380 nan 0.000 0.482 77 H N -1.096 118.049 119.070 0.124 0.000 3.052 77 H HA 0.301 4.857 4.556 0.001 0.000 0.257 77 H C 0.677 176.174 175.328 0.282 0.000 1.193 77 H CA 0.361 56.515 56.048 0.176 0.000 1.072 77 H CB 0.874 30.761 29.762 0.208 0.000 1.685 77 H HN 0.171 nan 8.280 nan 0.000 0.630 78 G N 1.870 110.829 108.800 0.265 0.000 2.160 78 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.251 78 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.251 78 G C 0.181 175.332 174.900 0.418 0.000 1.008 78 G CA 0.280 45.556 45.100 0.293 0.000 0.724 78 G HN 0.323 nan 8.290 nan 0.000 0.514 79 L N 1.316 122.733 121.223 0.324 0.000 2.559 79 L HA 0.485 4.825 4.340 -0.001 0.000 0.274 79 L C 0.447 177.467 176.870 0.250 0.000 1.205 79 L CA 0.588 55.542 54.840 0.189 0.000 0.907 79 L CB 0.170 42.149 42.059 -0.133 0.000 1.153 79 L HN 0.679 nan 8.230 nan 0.000 0.490 80 N N 2.253 121.179 118.700 0.376 0.000 3.229 80 N HA 0.482 5.221 4.740 -0.001 0.000 0.315 80 N C 0.626 176.149 175.510 0.021 0.000 1.520 80 N CA -0.300 52.803 53.050 0.088 0.000 0.769 80 N CB 0.345 38.839 38.487 0.011 0.000 1.766 80 N HN 0.293 nan 8.380 nan 0.000 0.618 81 G N -0.700 108.085 108.800 -0.026 0.000 2.432 81 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.219 81 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.219 81 G C 0.801 175.731 174.900 0.050 0.000 1.135 81 G CA 0.664 45.767 45.100 0.004 0.000 0.767 81 G HN 0.629 nan 8.290 nan 0.000 0.550 82 E N 0.742 120.899 120.200 -0.072 0.000 2.072 82 E HA -0.100 4.249 4.350 -0.001 0.000 0.191 82 E C 2.064 178.659 176.600 -0.007 0.000 0.985 82 E CA 1.066 57.423 56.400 -0.071 0.000 0.801 82 E CB -0.558 29.043 29.700 -0.164 0.000 0.750 82 E HN 0.698 nan 8.360 nan 0.000 0.452 83 H N -0.017 119.135 119.070 0.137 0.000 2.321 83 H HA -0.097 4.460 4.556 0.002 0.000 0.300 83 H C 1.961 177.338 175.328 0.082 0.000 1.087 83 H CA 1.313 57.425 56.048 0.105 0.000 1.319 83 H CB -0.313 29.446 29.762 -0.005 0.000 1.379 83 H HN 0.086 nan 8.280 nan 0.000 0.501 84 F N 2.019 122.007 119.950 0.063 0.000 2.091 84 F HA -0.283 4.244 4.527 -0.001 0.000 0.299 84 F C 1.788 177.619 175.800 0.052 0.000 1.103 84 F CA 1.711 59.722 58.000 0.017 0.000 1.228 84 F CB -0.101 38.879 39.000 -0.034 0.000 0.984 84 F HN 0.102 nan 8.300 nan 0.000 0.477 85 D N 0.281 120.829 120.400 0.246 0.000 2.144 85 D HA -0.138 4.502 4.640 -0.001 0.000 0.200 85 D C 2.367 178.707 176.300 0.067 0.000 0.978 85 D CA 1.300 55.390 54.000 0.149 0.000 0.833 85 D CB -0.682 40.207 40.800 0.148 0.000 0.961 85 D HN 0.398 nan 8.370 nan 0.000 0.470 86 A N 0.638 123.513 122.820 0.091 0.000 1.908 86 A HA -0.156 4.164 4.320 -0.001 0.000 0.218 86 A C 2.535 180.168 177.584 0.082 0.000 1.181 86 A CA 1.212 53.308 52.037 0.098 0.000 0.627 86 A CB -0.764 18.328 19.000 0.154 0.000 0.818 86 A HN 0.153 nan 8.150 nan 0.000 0.445 87 V N -0.373 119.572 119.914 0.051 0.000 2.307 87 V HA -0.223 3.897 4.120 -0.001 0.000 0.245 87 V C 3.058 179.178 176.094 0.044 0.000 1.045 87 V CA 1.960 64.316 62.300 0.094 0.000 1.024 87 V CB -1.049 30.790 31.823 0.026 0.000 0.651 87 V HN 0.628 nan 8.190 nan 0.000 0.449 88 A N -0.635 122.111 122.820 -0.122 0.000 1.902 88 A HA -0.264 4.055 4.320 -0.001 0.000 0.217 88 A C 2.290 179.861 177.584 -0.022 0.000 1.181 88 A CA 1.941 53.907 52.037 -0.119 0.000 0.623 88 A CB -0.520 18.405 19.000 -0.124 0.000 0.818 88 A HN 0.625 nan 8.150 nan 0.000 0.443 89 E N -0.294 119.917 120.200 0.017 0.000 2.077 89 E HA -0.242 4.107 4.350 -0.001 0.000 0.193 89 E C 1.172 177.808 176.600 0.060 0.000 0.989 89 E CA 1.414 57.836 56.400 0.037 0.000 0.800 89 E CB -0.142 29.586 29.700 0.046 0.000 0.746 89 E HN 0.517 nan 8.360 nan 0.000 0.452 90 D N 0.506 120.971 120.400 0.108 0.000 2.144 90 D HA -0.144 4.496 4.640 -0.001 0.000 0.200 90 D C 1.954 178.398 176.300 0.240 0.000 0.978 90 D CA 0.526 54.621 54.000 0.157 0.000 0.833 90 D CB -0.240 40.653 40.800 0.155 0.000 0.961 90 D HN 0.189 nan 8.370 nan 0.000 0.470 91 L N 0.490 121.824 121.223 0.186 0.000 2.017 91 L HA -0.089 4.250 4.340 -0.001 0.000 0.208 91 L C 2.039 178.888 176.870 -0.035 0.000 1.073 91 L CA 1.480 56.268 54.840 -0.087 0.000 0.745 91 L CB -0.475 41.325 42.059 -0.432 0.000 0.894 91 L HN 0.015 nan 8.230 nan 0.000 0.432 92 L N -0.854 120.357 121.223 -0.020 0.000 2.156 92 L HA -0.077 4.263 4.340 -0.001 0.000 0.208 92 L C 2.647 179.516 176.870 -0.001 0.000 1.095 92 L CA 0.849 55.676 54.840 -0.021 0.000 0.770 92 L CB -0.971 41.077 42.059 -0.019 0.000 0.914 92 L HN 0.355 nan 8.230 nan 0.000 0.439 93 A N -0.052 122.781 122.820 0.022 0.000 1.902 93 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 93 A C 2.390 179.989 177.584 0.026 0.000 1.181 93 A CA 2.330 54.382 52.037 0.025 0.000 0.623 93 A CB -0.870 18.151 19.000 0.034 0.000 0.818 93 A HN 0.340 nan 8.150 nan 0.000 0.443 94 T N 0.606 115.187 114.554 0.046 0.000 2.708 94 T HA -0.103 4.246 4.350 -0.001 0.000 0.266 94 T C 1.830 176.542 174.700 0.020 0.000 1.037 94 T CA 1.534 63.663 62.100 0.048 0.000 1.146 94 T CB -0.434 68.493 68.868 0.098 0.000 0.865 94 T HN 0.376 nan 8.240 nan 0.000 0.435 95 L N 0.745 121.969 121.223 0.002 0.000 2.012 95 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 95 L C 2.710 179.569 176.870 -0.019 0.000 1.073 95 L CA 1.521 56.350 54.840 -0.018 0.000 0.748 95 L CB -0.558 41.474 42.059 -0.044 0.000 0.891 95 L HN 0.238 nan 8.230 nan 0.000 0.431 96 K N 0.327 120.719 120.400 -0.015 0.000 2.032 96 K HA -0.251 4.068 4.320 -0.001 0.000 0.209 96 K C 2.101 178.696 176.600 -0.008 0.000 1.048 96 K CA 1.610 57.889 56.287 -0.013 0.000 0.927 96 K CB -0.080 32.415 32.500 -0.008 0.000 0.712 96 K HN 0.232 nan 8.250 nan 0.000 0.441 97 E N 0.077 120.276 120.200 -0.000 0.000 2.204 97 E HA -0.175 4.175 4.350 -0.001 0.000 0.195 97 E C 1.754 178.353 176.600 -0.001 0.000 0.990 97 E CA 1.127 57.529 56.400 0.002 0.000 0.821 97 E CB 0.042 29.747 29.700 0.008 0.000 0.750 97 E HN 0.435 nan 8.360 nan 0.000 0.477 98 M N -1.523 118.075 119.600 -0.003 0.000 2.558 98 M HA 0.043 4.523 4.480 -0.001 0.000 0.255 98 M C 1.169 177.462 176.300 -0.012 0.000 1.113 98 M CA 0.838 56.136 55.300 -0.005 0.000 1.097 98 M CB 0.837 33.435 32.600 -0.004 0.000 1.426 98 M HN 0.253 nan 8.290 nan 0.000 0.488 99 G N 0.461 109.252 108.800 -0.016 0.000 2.144 99 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.218 99 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.218 99 G C -0.007 174.875 174.900 -0.029 0.000 0.988 99 G CA -0.297 44.791 45.100 -0.020 0.000 0.659 99 G HN 0.260 nan 8.290 nan 0.000 0.522 100 V N 3.038 122.931 119.914 -0.035 0.000 2.540 100 V HA 0.277 4.397 4.120 -0.001 0.000 0.297 100 V C -0.793 175.272 176.094 -0.048 0.000 1.024 100 V CA -0.545 61.725 62.300 -0.050 0.000 1.105 100 V CB 0.716 32.500 31.823 -0.065 0.000 0.938 100 V HN 0.297 nan 8.190 nan 0.000 0.482 101 P HA 0.102 nan 4.420 nan 0.000 0.269 101 P C 0.771 178.041 177.300 -0.050 0.000 1.215 101 P CA -0.169 62.904 63.100 -0.045 0.000 0.780 101 P CB 0.734 32.406 31.700 -0.047 0.000 0.898 102 E N 1.791 121.967 120.200 -0.040 0.000 2.118 102 E HA -0.213 4.137 4.350 -0.001 0.000 0.195 102 E C 1.358 177.930 176.600 -0.046 0.000 0.992 102 E CA 1.538 57.914 56.400 -0.039 0.000 0.804 102 E CB -0.448 29.235 29.700 -0.028 0.000 0.741 102 E HN 0.656 nan 8.360 nan 0.000 0.458 103 D N 1.095 121.467 120.400 -0.047 0.000 2.218 103 D HA -0.168 4.471 4.640 -0.001 0.000 0.204 103 D C 2.064 178.320 176.300 -0.072 0.000 0.976 103 D CA 0.751 54.720 54.000 -0.051 0.000 0.853 103 D CB -0.304 40.469 40.800 -0.045 0.000 0.939 103 D HN 0.240 nan 8.370 nan 0.000 0.481 104 L N 0.094 121.265 121.223 -0.087 0.000 2.162 104 L HA 0.043 4.382 4.340 -0.001 0.000 0.205 104 L C 2.833 179.615 176.870 -0.145 0.000 1.086 104 L CA 0.248 55.011 54.840 -0.127 0.000 0.778 104 L CB -0.211 41.767 42.059 -0.135 0.000 0.928 104 L HN -0.064 nan 8.230 nan 0.000 0.446 105 I N 0.531 121.036 120.570 -0.109 0.000 2.151 105 I HA -0.336 3.834 4.170 -0.001 0.000 0.243 105 I C 2.867 178.932 176.117 -0.087 0.000 1.080 105 I CA 1.382 62.624 61.300 -0.097 0.000 1.339 105 I CB -0.489 37.473 38.000 -0.063 0.000 1.039 105 I HN 0.214 nan 8.210 nan 0.000 0.409 106 A N 0.419 123.198 122.820 -0.069 0.000 1.917 106 A HA -0.266 4.054 4.320 -0.001 0.000 0.219 106 A C 2.223 179.768 177.584 -0.064 0.000 1.182 106 A CA 1.977 53.981 52.037 -0.054 0.000 0.633 106 A CB -0.669 18.305 19.000 -0.043 0.000 0.819 106 A HN 0.486 nan 8.150 nan 0.000 0.448 107 E N -0.530 119.613 120.200 -0.094 0.000 2.077 107 E HA -0.126 4.224 4.350 -0.001 0.000 0.193 107 E C 2.018 178.539 176.600 -0.131 0.000 0.989 107 E CA 1.290 57.624 56.400 -0.108 0.000 0.800 107 E CB -0.278 29.335 29.700 -0.144 0.000 0.746 107 E HN 0.427 nan 8.360 nan 0.000 0.452 108 V N 1.449 121.246 119.914 -0.195 0.000 2.343 108 V HA -0.283 3.836 4.120 -0.001 0.000 0.247 108 V C 2.375 178.442 176.094 -0.044 0.000 1.051 108 V CA 1.817 64.007 62.300 -0.182 0.000 1.036 108 V CB -0.755 30.919 31.823 -0.248 0.000 0.654 108 V HN 0.312 nan 8.190 nan 0.000 0.451 109 A N 0.083 122.877 122.820 -0.043 0.000 1.940 109 A HA -0.185 4.134 4.320 -0.001 0.000 0.219 109 A C 2.414 180.013 177.584 0.024 0.000 1.176 109 A CA 2.264 54.297 52.037 -0.006 0.000 0.631 109 A CB -0.775 18.221 19.000 -0.007 0.000 0.814 109 A HN 0.598 nan 8.150 nan 0.000 0.446 110 A N -0.742 122.085 122.820 0.012 0.000 1.930 110 A HA 0.060 4.380 4.320 -0.001 0.000 0.217 110 A C 2.221 179.837 177.584 0.053 0.000 1.175 110 A CA 1.688 53.743 52.037 0.030 0.000 0.627 110 A CB -0.758 18.247 19.000 0.008 0.000 0.815 110 A HN 0.371 nan 8.150 nan 0.000 0.443 111 V N -0.216 119.728 119.914 0.049 0.000 2.270 111 V HA -0.208 3.912 4.120 -0.001 0.000 0.245 111 V C 3.058 179.188 176.094 0.061 0.000 1.043 111 V CA 1.902 64.243 62.300 0.069 0.000 1.014 111 V CB -1.259 30.644 31.823 0.134 0.000 0.645 111 V HN 0.584 nan 8.190 nan 0.000 0.447 112 A N 0.348 123.197 122.820 0.049 0.000 1.972 112 A HA -0.069 4.251 4.320 -0.001 0.000 0.219 112 A C 2.198 179.922 177.584 0.233 0.000 1.169 112 A CA 1.896 53.945 52.037 0.020 0.000 0.635 112 A CB -0.870 18.101 19.000 -0.047 0.000 0.810 112 A HN 0.583 nan 8.150 nan 0.000 0.446 113 G N -1.194 107.743 108.800 0.228 0.000 3.088 113 G HA2 0.415 4.375 3.960 -0.001 0.000 0.217 113 G HA3 0.415 4.375 3.960 -0.001 0.000 0.217 113 G C 0.628 175.674 174.900 0.243 0.000 1.159 113 G CA 0.516 45.804 45.100 0.313 0.000 0.760 113 G HN 0.760 nan 8.290 nan 0.000 0.550 114 A N 1.170 124.118 122.820 0.213 0.000 2.540 114 A HA 0.425 4.745 4.320 -0.001 0.000 0.239 114 A C -0.510 177.163 177.584 0.147 0.000 1.061 114 A CA -0.587 51.544 52.037 0.157 0.000 0.758 114 A CB 0.620 19.710 19.000 0.151 0.000 0.991 114 A HN 0.109 nan 8.150 nan 0.000 0.502 115 P HA -0.226 nan 4.420 nan 0.000 0.216 115 P C 1.621 178.939 177.300 0.030 0.000 1.153 115 P CA 2.380 65.486 63.100 0.010 0.000 0.858 115 P CB 0.114 31.816 31.700 0.004 0.000 0.789 116 A N -1.454 121.416 122.820 0.084 0.000 2.019 116 A HA -0.245 4.075 4.320 -0.001 0.000 0.219 116 A C 2.204 179.889 177.584 0.168 0.000 1.164 116 A CA 1.911 54.014 52.037 0.108 0.000 0.644 116 A CB -1.487 17.590 19.000 0.128 0.000 0.805 116 A HN 0.230 nan 8.150 nan 0.000 0.449 117 H N -0.326 118.811 119.070 0.113 0.000 2.294 117 H HA 0.045 4.600 4.556 -0.001 0.000 0.306 117 H C 2.040 177.426 175.328 0.096 0.000 1.065 117 H CA 1.947 58.090 56.048 0.158 0.000 1.343 117 H CB -0.169 29.736 29.762 0.238 0.000 1.396 117 H HN 0.397 nan 8.280 nan 0.000 0.506 118 K N 0.031 120.361 120.400 -0.116 0.000 2.044 118 K HA -0.177 4.143 4.320 -0.001 0.000 0.210 118 K C 2.329 178.665 176.600 -0.440 0.000 1.049 118 K CA 1.411 57.304 56.287 -0.657 0.000 0.927 118 K CB 0.092 32.086 32.500 -0.842 0.000 0.713 118 K HN 0.139 nan 8.250 nan 0.000 0.443 119 R N 0.837 121.196 120.500 -0.235 0.000 2.081 119 R HA -0.111 4.229 4.340 -0.001 0.000 0.235 119 R C 1.864 178.092 176.300 -0.119 0.000 1.131 119 R CA 1.402 57.408 56.100 -0.157 0.000 0.960 119 R CB -0.569 29.680 30.300 -0.085 0.000 0.856 119 R HN 0.409 nan 8.270 nan 0.000 0.436 120 D N 0.116 120.461 120.400 -0.092 0.000 2.103 120 D HA -0.080 4.559 4.640 -0.001 0.000 0.199 120 D C 2.083 178.345 176.300 -0.064 0.000 0.978 120 D CA 0.826 54.803 54.000 -0.039 0.000 0.829 120 D CB -0.138 40.683 40.800 0.035 0.000 0.981 120 D HN -0.083 nan 8.370 nan 0.000 0.464 121 V N 1.399 121.203 119.914 -0.182 0.000 2.252 121 V HA -0.229 3.890 4.120 -0.001 0.000 0.249 121 V C 2.447 178.450 176.094 -0.151 0.000 1.056 121 V CA 1.348 63.489 62.300 -0.266 0.000 1.022 121 V CB -0.429 31.114 31.823 -0.468 0.000 0.641 121 V HN 0.219 nan 8.190 nan 0.000 0.445 122 L N -0.301 120.821 121.223 -0.169 0.000 2.599 122 L HA 0.141 4.480 4.340 -0.001 0.000 0.230 122 L C 0.865 177.697 176.870 -0.064 0.000 1.141 122 L CA 0.399 55.172 54.840 -0.112 0.000 0.877 122 L CB -0.755 41.203 42.059 -0.167 0.000 1.009 122 L HN 0.522 nan 8.230 nan 0.000 0.447 123 N N 0.942 119.610 118.700 -0.053 0.000 2.758 123 N HA -0.195 4.545 4.740 -0.001 0.000 0.248 123 N C 0.115 175.603 175.510 -0.035 0.000 1.076 123 N CA 0.401 53.435 53.050 -0.026 0.000 0.696 123 N CB -0.527 37.959 38.487 -0.003 0.000 0.979 123 N HN 0.571 nan 8.380 nan 0.000 0.550 124 Q N 0.000 119.766 119.800 -0.057 0.000 2.315 124 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 124 Q CA 0.000 55.770 55.803 -0.055 0.000 1.022 124 Q CB 0.000 28.689 28.738 -0.082 0.000 1.108 124 Q HN 0.000 nan 8.270 nan 0.000 0.481