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 2hz1_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 0.000 174.617 174.600 0.028 0.000 1.055 2 S CA 0.000 58.214 58.200 0.022 0.000 1.107 2 S CB 0.000 63.209 63.200 0.016 0.000 0.593 3 T N 1.996 116.575 114.554 0.042 0.000 2.862 3 T HA 0.641 5.035 4.350 0.072 0.000 0.276 3 T C 1.167 175.867 174.700 0.000 0.000 0.974 3 T CA 0.004 62.132 62.100 0.047 0.000 0.966 3 T CB 0.875 69.814 68.868 0.118 0.000 1.072 3 T HN 0.306 nan 8.240 nan 0.000 0.538 4 L N -0.011 121.145 121.223 -0.112 0.000 2.079 4 L HA -0.026 4.358 4.340 0.072 0.000 0.210 4 L C 2.114 178.740 176.870 -0.407 0.000 1.081 4 L CA 1.695 56.326 54.840 -0.349 0.000 0.752 4 L CB -1.174 40.541 42.059 -0.572 0.000 0.896 4 L HN 0.759 nan 8.230 nan 0.000 0.433 5 Y N -0.330 119.919 120.300 -0.086 0.000 2.314 5 Y HA -0.106 4.485 4.550 0.069 0.000 0.293 5 Y C 2.541 178.411 175.900 -0.049 0.000 1.129 5 Y CA 1.268 59.325 58.100 -0.073 0.000 1.201 5 Y CB -0.372 38.058 38.460 -0.050 0.000 0.999 5 Y HN 0.282 nan 8.280 nan 0.000 0.541 6 E N 0.548 120.809 120.200 0.103 0.000 2.072 6 E HA -0.188 4.206 4.350 0.072 0.000 0.191 6 E C 1.955 178.575 176.600 0.032 0.000 0.985 6 E CA 1.089 57.525 56.400 0.059 0.000 0.801 6 E CB -0.084 29.648 29.700 0.053 0.000 0.750 6 E HN 0.469 nan 8.360 nan 0.000 0.452 7 K N 0.310 120.719 120.400 0.015 0.000 2.097 7 K HA -0.090 4.274 4.320 0.072 0.000 0.206 7 K C 1.975 178.587 176.600 0.021 0.000 1.049 7 K CA 0.918 57.232 56.287 0.045 0.000 0.933 7 K CB 0.048 32.623 32.500 0.125 0.000 0.717 7 K HN 0.130 nan 8.250 nan 0.000 0.442 8 L N -1.091 120.093 121.223 -0.066 0.000 2.554 8 L HA 0.162 4.546 4.340 0.072 0.000 0.225 8 L C 0.817 177.675 176.870 -0.021 0.000 1.104 8 L CA 0.230 55.028 54.840 -0.071 0.000 0.866 8 L CB 0.593 42.528 42.059 -0.206 0.000 1.047 8 L HN 0.449 nan 8.230 nan 0.000 0.468 9 G N -0.010 108.794 108.800 0.007 0.000 2.145 9 G HA2 0.064 4.067 3.960 0.072 0.000 0.176 9 G HA3 0.064 4.067 3.960 0.072 0.000 0.176 9 G C 0.449 175.375 174.900 0.045 0.000 1.013 9 G CA -0.101 45.014 45.100 0.026 0.000 0.689 9 G HN 0.767 nan 8.290 nan 0.000 0.506 10 G N -1.901 106.951 108.800 0.087 0.000 2.483 10 G HA2 0.354 4.358 3.960 0.072 0.000 0.521 10 G HA3 0.354 4.358 3.960 0.072 0.000 0.521 10 G C 1.022 176.040 174.900 0.196 0.000 1.278 10 G CA 0.961 46.138 45.100 0.128 0.000 0.965 10 G HN 1.811 nan 8.290 nan 0.000 0.504 11 T N -2.963 111.679 114.554 0.147 0.000 2.821 11 T HA -0.044 4.349 4.350 0.072 0.000 0.267 11 T C 2.325 177.088 174.700 0.105 0.000 1.046 11 T CA 2.813 65.011 62.100 0.163 0.000 1.139 11 T CB -0.691 68.187 68.868 0.016 0.000 0.871 11 T HN 0.845 nan 8.240 nan 0.000 0.454 12 T N 2.176 116.765 114.554 0.058 0.000 2.708 12 T HA 0.066 4.459 4.350 0.072 0.000 0.266 12 T C 2.467 177.187 174.700 0.033 0.000 1.037 12 T CA 1.383 63.506 62.100 0.038 0.000 1.146 12 T CB -0.837 68.046 68.868 0.025 0.000 0.865 12 T HN 0.606 nan 8.240 nan 0.000 0.435 13 A N 0.794 123.632 122.820 0.030 0.000 1.902 13 A HA -0.036 4.327 4.320 0.072 0.000 0.217 13 A C 2.568 180.137 177.584 -0.025 0.000 1.181 13 A CA 1.295 53.335 52.037 0.005 0.000 0.623 13 A CB -0.920 18.079 19.000 -0.001 0.000 0.818 13 A HN 0.364 nan 8.150 nan 0.000 0.443 14 V N 0.436 120.333 119.914 -0.030 0.000 2.427 14 V HA -0.222 3.942 4.120 0.072 0.000 0.248 14 V C 2.327 178.402 176.094 -0.031 0.000 1.051 14 V CA 2.359 64.596 62.300 -0.106 0.000 1.048 14 V CB -0.741 30.962 31.823 -0.199 0.000 0.666 14 V HN 0.695 nan 8.190 nan 0.000 0.456 15 D N -0.041 120.373 120.400 0.023 0.000 2.117 15 D HA -0.182 4.502 4.640 0.072 0.000 0.197 15 D C 1.968 178.285 176.300 0.029 0.000 0.987 15 D CA 1.242 55.260 54.000 0.029 0.000 0.829 15 D CB -0.118 40.702 40.800 0.034 0.000 0.961 15 D HN 0.297 nan 8.370 nan 0.000 0.460 16 L N 0.531 121.769 121.223 0.025 0.000 1.989 16 L HA -0.045 4.338 4.340 0.072 0.000 0.211 16 L C 2.206 179.104 176.870 0.048 0.000 1.071 16 L CA 2.371 57.231 54.840 0.033 0.000 0.749 16 L CB -1.133 40.941 42.059 0.025 0.000 0.890 16 L HN 0.064 nan 8.230 nan 0.000 0.431 17 A N -1.017 121.819 122.820 0.027 0.000 1.883 17 A HA -0.166 4.197 4.320 0.072 0.000 0.217 17 A C 2.254 179.912 177.584 0.125 0.000 1.186 17 A CA 2.270 54.335 52.037 0.046 0.000 0.624 17 A CB -1.199 17.782 19.000 -0.032 0.000 0.822 17 A HN 0.348 nan 8.150 nan 0.000 0.444 18 V N 0.449 120.427 119.914 0.107 0.000 2.379 18 V HA -0.199 3.965 4.120 0.072 0.000 0.245 18 V C 2.139 178.338 176.094 0.174 0.000 1.044 18 V CA 2.156 64.559 62.300 0.171 0.000 1.036 18 V CB -0.809 31.070 31.823 0.093 0.000 0.664 18 V HN 0.481 nan 8.190 nan 0.000 0.453 19 D N -0.011 120.460 120.400 0.118 0.000 2.117 19 D HA -0.126 4.557 4.640 0.072 0.000 0.197 19 D C 2.276 178.686 176.300 0.184 0.000 0.987 19 D CA 0.998 55.079 54.000 0.135 0.000 0.829 19 D CB -0.204 40.646 40.800 0.083 0.000 0.961 19 D HN 0.269 nan 8.370 nan 0.000 0.460 20 K N 0.194 120.686 120.400 0.153 0.000 2.057 20 K HA -0.102 4.262 4.320 0.072 0.000 0.207 20 K C 2.064 178.779 176.600 0.193 0.000 1.049 20 K CA 0.314 56.684 56.287 0.139 0.000 0.931 20 K CB -0.640 31.926 32.500 0.110 0.000 0.714 20 K HN 0.174 nan 8.250 nan 0.000 0.440 21 F N 1.287 121.266 119.950 0.049 0.000 2.102 21 F HA -0.237 4.334 4.527 0.073 0.000 0.298 21 F C 2.354 178.159 175.800 0.008 0.000 1.105 21 F CA 0.996 59.010 58.000 0.024 0.000 1.239 21 F CB -1.060 37.967 39.000 0.046 0.000 0.991 21 F HN 0.085 nan 8.300 nan 0.000 0.474 22 Y N 1.262 121.467 120.300 -0.158 0.000 2.128 22 Y HA -0.254 4.339 4.550 0.072 0.000 0.284 22 Y C 2.571 178.352 175.900 -0.197 0.000 1.154 22 Y CA 2.482 60.410 58.100 -0.288 0.000 1.149 22 Y CB -0.904 37.447 38.460 -0.182 0.000 0.976 22 Y HN 0.354 nan 8.280 nan 0.000 0.505 23 E N 0.032 120.127 120.200 -0.175 0.000 2.077 23 E HA -0.298 4.095 4.350 0.072 0.000 0.193 23 E C 2.409 178.877 176.600 -0.219 0.000 0.989 23 E CA 1.321 57.571 56.400 -0.251 0.000 0.800 23 E CB -0.227 29.447 29.700 -0.044 0.000 0.746 23 E HN 0.513 nan 8.360 nan 0.000 0.452 24 R N 0.008 120.443 120.500 -0.110 0.000 2.092 24 R HA -0.077 4.306 4.340 0.072 0.000 0.231 24 R C 2.162 178.386 176.300 -0.126 0.000 1.119 24 R CA 1.294 57.357 56.100 -0.062 0.000 0.970 24 R CB -0.285 30.043 30.300 0.048 0.000 0.864 24 R HN 0.061 nan 8.270 nan 0.000 0.440 25 V N 1.056 120.829 119.914 -0.235 0.000 2.427 25 V HA -0.168 3.996 4.120 0.072 0.000 0.248 25 V C 2.173 178.094 176.094 -0.287 0.000 1.051 25 V CA 1.508 63.641 62.300 -0.279 0.000 1.048 25 V CB -0.453 31.081 31.823 -0.483 0.000 0.666 25 V HN 0.367 nan 8.190 nan 0.000 0.456 26 L N 0.030 120.997 121.223 -0.427 0.000 2.127 26 L HA -0.205 4.178 4.340 0.072 0.000 0.211 26 L C 2.215 178.957 176.870 -0.214 0.000 1.089 26 L CA 1.952 56.550 54.840 -0.403 0.000 0.757 26 L CB -0.422 41.247 42.059 -0.650 0.000 0.899 26 L HN 0.367 nan 8.230 nan 0.000 0.434 27 Q N -1.452 118.246 119.800 -0.170 0.000 2.392 27 Q HA 0.023 4.406 4.340 0.072 0.000 0.203 27 Q C -0.091 175.879 176.000 -0.051 0.000 0.917 27 Q CA -0.057 55.690 55.803 -0.093 0.000 0.939 27 Q CB 0.269 28.959 28.738 -0.080 0.000 1.063 27 Q HN 0.359 nan 8.270 nan 0.000 0.516 28 D N 1.041 121.413 120.400 -0.047 0.000 2.393 28 D HA 0.001 4.684 4.640 0.072 0.000 0.232 28 D C 0.005 176.323 176.300 0.031 0.000 1.192 28 D CA -0.077 53.921 54.000 -0.003 0.000 0.882 28 D CB 0.855 41.656 40.800 0.002 0.000 1.038 28 D HN -0.046 nan 8.370 nan 0.000 0.499 29 D N 2.922 123.344 120.400 0.037 0.000 2.309 29 D HA -0.086 4.598 4.640 0.072 0.000 0.212 29 D C 1.671 178.032 176.300 0.102 0.000 0.968 29 D CA 0.535 54.568 54.000 0.056 0.000 0.882 29 D CB 0.289 41.113 40.800 0.041 0.000 0.918 29 D HN 0.484 nan 8.370 nan 0.000 0.503 30 R N 0.081 120.653 120.500 0.120 0.000 2.148 30 R HA 0.034 4.418 4.340 0.072 0.000 0.223 30 R C 1.999 178.476 176.300 0.295 0.000 1.088 30 R CA 0.872 57.091 56.100 0.198 0.000 0.985 30 R CB 0.113 30.513 30.300 0.167 0.000 0.880 30 R HN 0.354 nan 8.270 nan 0.000 0.451 31 I N -2.848 117.847 120.570 0.208 0.000 4.670 31 I HA 0.113 4.327 4.170 0.072 0.000 0.339 31 I C 1.532 177.743 176.117 0.157 0.000 1.310 31 I CA -0.321 61.140 61.300 0.268 0.000 1.288 31 I CB 0.274 38.433 38.000 0.266 0.000 1.427 31 I HN -0.122 nan 8.210 nan 0.000 0.494 32 K N 2.479 122.936 120.400 0.095 0.000 2.211 32 K HA -0.209 4.155 4.320 0.072 0.000 0.203 32 K C 1.939 178.595 176.600 0.093 0.000 1.050 32 K CA 2.190 58.549 56.287 0.120 0.000 0.945 32 K CB -0.844 31.682 32.500 0.042 0.000 0.732 32 K HN 0.662 nan 8.250 nan 0.000 0.451 33 H N -0.612 118.424 119.070 -0.057 0.000 2.518 33 H HA -0.018 4.582 4.556 0.073 0.000 0.289 33 H C 1.161 176.378 175.328 -0.185 0.000 1.051 33 H CA 1.089 57.043 56.048 -0.157 0.000 1.280 33 H CB -0.493 29.105 29.762 -0.274 0.000 1.380 33 H HN 0.174 nan 8.280 nan 0.000 0.566 34 F N -0.213 119.427 119.950 -0.516 0.000 2.451 34 F HA 0.045 4.614 4.527 0.069 0.000 0.299 34 F C 0.799 176.197 175.800 -0.669 0.000 1.101 34 F CA 0.616 58.219 58.000 -0.662 0.000 1.436 34 F CB -0.237 38.207 39.000 -0.926 0.000 1.074 34 F HN 0.176 nan 8.300 nan 0.000 0.553 35 F N -1.263 118.672 119.950 -0.025 0.000 2.639 35 F HA 0.370 4.934 4.527 0.062 0.000 0.302 35 F C 1.860 177.672 175.800 0.021 0.000 1.097 35 F CA 0.001 57.985 58.000 -0.027 0.000 1.294 35 F CB -0.541 38.423 39.000 -0.059 0.000 1.027 35 F HN -0.092 nan 8.300 nan 0.000 0.550 36 A N 0.203 123.127 122.820 0.173 0.000 2.067 36 A HA -0.160 4.203 4.320 0.072 0.000 0.219 36 A C 1.653 179.303 177.584 0.111 0.000 1.158 36 A CA 1.789 53.906 52.037 0.132 0.000 0.661 36 A CB -0.482 18.580 19.000 0.103 0.000 0.801 36 A HN 0.392 nan 8.150 nan 0.000 0.452 37 D N -1.178 119.298 120.400 0.127 0.000 2.463 37 D HA 0.281 4.964 4.640 0.072 0.000 0.224 37 D C -0.217 176.137 176.300 0.089 0.000 1.174 37 D CA -0.110 53.947 54.000 0.096 0.000 0.829 37 D CB 0.023 40.883 40.800 0.100 0.000 0.993 37 D HN 0.076 nan 8.370 nan 0.000 0.497 38 V N 1.296 121.276 119.914 0.110 0.000 2.925 38 V HA 0.248 4.411 4.120 0.072 0.000 0.311 38 V C -0.895 175.264 176.094 0.109 0.000 1.104 38 V CA -0.894 61.474 62.300 0.114 0.000 0.954 38 V CB 2.460 34.372 31.823 0.149 0.000 1.022 38 V HN 0.217 nan 8.190 nan 0.000 0.427 39 D N 4.203 124.654 120.400 0.085 0.000 2.414 39 D HA 0.139 4.822 4.640 0.072 0.000 0.251 39 D C 0.953 177.296 176.300 0.072 0.000 1.252 39 D CA -0.418 53.623 54.000 0.068 0.000 0.999 39 D CB 0.558 41.386 40.800 0.048 0.000 1.093 39 D HN 0.266 nan 8.370 nan 0.000 0.515 40 M N -0.013 119.624 119.600 0.061 0.000 2.254 40 M HA 0.068 4.591 4.480 0.072 0.000 0.265 40 M C 2.048 178.350 176.300 0.004 0.000 1.066 40 M CA 1.249 56.597 55.300 0.079 0.000 1.123 40 M CB -1.643 31.017 32.600 0.100 0.000 1.388 40 M HN 0.654 nan 8.290 nan 0.000 0.425 41 A N 0.473 123.281 122.820 -0.020 0.000 1.933 41 A HA -0.192 4.171 4.320 0.072 0.000 0.218 41 A C 2.358 179.924 177.584 -0.030 0.000 1.175 41 A CA 1.996 53.998 52.037 -0.060 0.000 0.628 41 A CB -0.513 18.469 19.000 -0.031 0.000 0.814 41 A HN 0.372 nan 8.150 nan 0.000 0.444 42 K N -0.240 120.176 120.400 0.027 0.000 2.057 42 K HA -0.146 4.217 4.320 0.072 0.000 0.206 42 K C 2.255 178.915 176.600 0.099 0.000 1.050 42 K CA 1.745 58.076 56.287 0.072 0.000 0.935 42 K CB -0.297 32.262 32.500 0.098 0.000 0.715 42 K HN 0.607 nan 8.250 nan 0.000 0.439 43 Q N 0.217 120.061 119.800 0.073 0.000 2.061 43 Q HA -0.221 4.163 4.340 0.072 0.000 0.204 43 Q C 2.219 178.191 176.000 -0.047 0.000 0.984 43 Q CA 1.688 57.461 55.803 -0.051 0.000 0.846 43 Q CB -0.126 28.530 28.738 -0.137 0.000 0.902 43 Q HN 0.246 nan 8.270 nan 0.000 0.421 44 R N -0.375 120.063 120.500 -0.103 0.000 2.083 44 R HA -0.185 4.199 4.340 0.072 0.000 0.237 44 R C 2.177 178.426 176.300 -0.085 0.000 1.137 44 R CA 1.405 57.340 56.100 -0.275 0.000 0.951 44 R CB -0.419 29.500 30.300 -0.636 0.000 0.851 44 R HN 0.375 nan 8.270 nan 0.000 0.434 45 A N 0.501 123.307 122.820 -0.024 0.000 1.978 45 A HA -0.238 4.126 4.320 0.072 0.000 0.220 45 A C 2.113 179.750 177.584 0.088 0.000 1.170 45 A CA 1.673 53.735 52.037 0.041 0.000 0.636 45 A CB -0.934 18.101 19.000 0.060 0.000 0.810 45 A HN 0.546 nan 8.150 nan 0.000 0.448 46 H N -0.717 118.386 119.070 0.055 0.000 2.326 46 H HA -0.114 4.480 4.556 0.064 0.000 0.301 46 H C 2.062 177.462 175.328 0.120 0.000 1.081 46 H CA 2.096 58.212 56.048 0.114 0.000 1.334 46 H CB -0.011 29.885 29.762 0.223 0.000 1.385 46 H HN 0.410 nan 8.280 nan 0.000 0.504 47 Q N 0.968 120.833 119.800 0.108 0.000 2.170 47 Q HA -0.093 4.290 4.340 0.072 0.000 0.203 47 Q C 2.426 178.577 176.000 0.252 0.000 0.976 47 Q CA 1.277 57.078 55.803 -0.003 0.000 0.858 47 Q CB -0.196 28.289 28.738 -0.422 0.000 0.907 47 Q HN 0.423 nan 8.270 nan 0.000 0.433 48 K N -0.355 120.139 120.400 0.157 0.000 2.057 48 K HA -0.116 4.248 4.320 0.072 0.000 0.207 48 K C 1.852 178.577 176.600 0.208 0.000 1.049 48 K CA 1.276 57.665 56.287 0.169 0.000 0.931 48 K CB -0.157 32.403 32.500 0.099 0.000 0.714 48 K HN 0.190 nan 8.250 nan 0.000 0.440 49 A N 0.520 123.438 122.820 0.163 0.000 1.898 49 A HA -0.134 4.229 4.320 0.072 0.000 0.216 49 A C 2.030 179.758 177.584 0.240 0.000 1.181 49 A CA 1.233 53.394 52.037 0.207 0.000 0.620 49 A CB -0.832 18.167 19.000 -0.003 0.000 0.819 49 A HN 0.507 nan 8.150 nan 0.000 0.442 50 F N 0.077 120.029 119.950 0.003 0.000 2.095 50 F HA -0.185 4.382 4.527 0.067 0.000 0.298 50 F C 2.015 177.971 175.800 0.260 0.000 1.104 50 F CA 1.888 59.962 58.000 0.122 0.000 1.232 50 F CB -0.105 39.038 39.000 0.238 0.000 0.987 50 F HN 0.237 nan 8.300 nan 0.000 0.475 51 L N -0.562 121.036 121.223 0.625 0.000 2.093 51 L HA -0.198 4.186 4.340 0.072 0.000 0.208 51 L C 2.230 179.322 176.870 0.369 0.000 1.085 51 L CA 1.930 57.045 54.840 0.459 0.000 0.755 51 L CB -0.643 41.639 42.059 0.372 0.000 0.904 51 L HN 0.132 nan 8.230 nan 0.000 0.435 52 T N -1.405 113.312 114.554 0.272 0.000 2.777 52 T HA -0.243 4.150 4.350 0.072 0.000 0.266 52 T C 1.525 176.346 174.700 0.202 0.000 1.040 52 T CA 1.669 63.876 62.100 0.179 0.000 1.141 52 T CB -0.425 68.536 68.868 0.154 0.000 0.868 52 T HN 0.471 nan 8.240 nan 0.000 0.444 53 Y N 1.974 122.341 120.300 0.111 0.000 2.145 53 Y HA -0.099 4.494 4.550 0.071 0.000 0.286 53 Y C 2.560 178.419 175.900 -0.069 0.000 1.145 53 Y CA 1.259 59.368 58.100 0.016 0.000 1.148 53 Y CB -0.563 37.876 38.460 -0.036 0.000 0.981 53 Y HN 0.183 nan 8.280 nan 0.000 0.507 54 A N -0.454 122.449 122.820 0.138 0.000 1.940 54 A HA -0.206 4.157 4.320 0.072 0.000 0.219 54 A C 1.946 179.465 177.584 -0.108 0.000 1.176 54 A CA 1.737 53.766 52.037 -0.014 0.000 0.631 54 A CB -1.403 17.590 19.000 -0.013 0.000 0.814 54 A HN 0.580 nan 8.150 nan 0.000 0.446 55 F N -1.195 118.712 119.950 -0.072 0.000 2.780 55 F HA 0.306 4.876 4.527 0.071 0.000 0.299 55 F C 1.799 177.531 175.800 -0.113 0.000 1.146 55 F CA 1.011 58.960 58.000 -0.085 0.000 1.428 55 F CB 0.446 39.398 39.000 -0.081 0.000 1.115 55 F HN 0.393 nan 8.300 nan 0.000 0.583 56 G N -0.433 108.354 108.800 -0.021 0.000 2.173 56 G HA2 -0.157 3.847 3.960 0.072 0.000 0.142 56 G HA3 -0.157 3.847 3.960 0.072 0.000 0.142 56 G C 0.842 175.654 174.900 -0.146 0.000 1.019 56 G CA -0.344 44.677 45.100 -0.132 0.000 0.699 56 G HN 0.510 nan 8.290 nan 0.000 0.495 57 G N 0.741 109.470 108.800 -0.118 0.000 3.471 57 G HA2 0.394 4.397 3.960 0.072 0.000 0.254 57 G HA3 0.394 4.397 3.960 0.072 0.000 0.254 57 G C 1.136 175.894 174.900 -0.237 0.000 1.199 57 G CA 1.207 46.226 45.100 -0.136 0.000 1.683 57 G HN 0.366 nan 8.290 nan 0.000 0.625 58 T N 0.351 114.668 114.554 -0.395 0.000 2.759 58 T HA -0.126 4.267 4.350 0.072 0.000 0.269 58 T C 1.893 176.475 174.700 -0.197 0.000 1.042 58 T CA 1.294 63.025 62.100 -0.614 0.000 1.140 58 T CB -0.051 68.451 68.868 -0.610 0.000 0.864 58 T HN 0.330 nan 8.240 nan 0.000 0.455 59 D N 0.865 121.172 120.400 -0.155 0.000 2.263 59 D HA -0.047 4.636 4.640 0.072 0.000 0.208 59 D C 2.040 178.287 176.300 -0.089 0.000 0.971 59 D CA 0.861 54.813 54.000 -0.080 0.000 0.867 59 D CB -0.125 40.630 40.800 -0.075 0.000 0.929 59 D HN 0.267 nan 8.370 nan 0.000 0.492 60 K N -0.388 119.878 120.400 -0.223 0.000 2.209 60 K HA -0.084 4.280 4.320 0.072 0.000 0.204 60 K C 0.144 176.540 176.600 -0.340 0.000 1.048 60 K CA 0.701 56.741 56.287 -0.412 0.000 0.940 60 K CB 0.048 32.097 32.500 -0.751 0.000 0.729 60 K HN 0.244 nan 8.250 nan 0.000 0.451 61 Y N 1.066 121.526 120.300 0.268 0.000 2.842 61 Y HA 0.153 4.740 4.550 0.062 0.000 0.334 61 Y C -0.335 175.771 175.900 0.343 0.000 1.019 61 Y CA -1.371 56.955 58.100 0.378 0.000 1.258 61 Y CB 0.636 39.340 38.460 0.407 0.000 1.106 61 Y HN -0.068 nan 8.280 nan 0.000 0.545 62 D N 1.727 122.380 120.400 0.421 0.000 2.533 62 D HA -0.078 4.605 4.640 0.072 0.000 0.236 62 D C 1.262 177.755 176.300 0.321 0.000 1.137 62 D CA 0.912 55.096 54.000 0.308 0.000 0.867 62 D CB 1.602 42.548 40.800 0.244 0.000 1.170 62 D HN 0.866 nan 8.370 nan 0.000 0.474 63 G N 4.371 113.317 108.800 0.243 0.000 2.442 63 G HA2 -0.277 3.726 3.960 0.072 0.000 0.219 63 G HA3 -0.277 3.726 3.960 0.072 0.000 0.219 63 G C 1.646 176.637 174.900 0.151 0.000 1.141 63 G CA 0.493 45.709 45.100 0.193 0.000 0.763 63 G HN 0.550 nan 8.290 nan 0.000 0.554 64 R N -1.169 119.424 120.500 0.156 0.000 2.081 64 R HA -0.101 4.282 4.340 0.072 0.000 0.235 64 R C 2.311 178.725 176.300 0.189 0.000 1.131 64 R CA 1.366 57.550 56.100 0.140 0.000 0.960 64 R CB -0.524 29.850 30.300 0.122 0.000 0.856 64 R HN 0.470 nan 8.270 nan 0.000 0.436 65 Y N 1.043 121.400 120.300 0.096 0.000 2.200 65 Y HA -0.144 4.424 4.550 0.030 0.000 0.290 65 Y C 2.049 177.998 175.900 0.081 0.000 1.137 65 Y CA 1.256 59.410 58.100 0.090 0.000 1.163 65 Y CB -0.083 38.455 38.460 0.130 0.000 0.988 65 Y HN -0.090 nan 8.280 nan 0.000 0.518 66 M N 0.181 119.781 119.600 -0.000 0.000 2.108 66 M HA -0.213 4.310 4.480 0.072 0.000 0.261 66 M C 2.172 178.514 176.300 0.070 0.000 1.066 66 M CA 1.602 56.893 55.300 -0.015 0.000 1.107 66 M CB -1.152 31.475 32.600 0.045 0.000 1.356 66 M HN 0.284 nan 8.290 nan 0.000 0.406 67 R N -0.149 120.377 120.500 0.043 0.000 2.070 67 R HA -0.186 4.197 4.340 0.072 0.000 0.233 67 R C 2.217 178.529 176.300 0.021 0.000 1.137 67 R CA 1.607 57.727 56.100 0.032 0.000 0.945 67 R CB -0.396 29.922 30.300 0.031 0.000 0.845 67 R HN 0.280 nan 8.270 nan 0.000 0.430 68 E N 0.907 121.117 120.200 0.016 0.000 2.077 68 E HA -0.120 4.273 4.350 0.072 0.000 0.193 68 E C 1.756 178.307 176.600 -0.082 0.000 0.989 68 E CA 1.625 58.027 56.400 0.004 0.000 0.800 68 E CB -0.196 29.544 29.700 0.067 0.000 0.746 68 E HN 0.319 nan 8.360 nan 0.000 0.452 69 A N -0.518 122.166 122.820 -0.227 0.000 2.019 69 A HA -0.177 4.187 4.320 0.072 0.000 0.219 69 A C 1.425 178.681 177.584 -0.546 0.000 1.164 69 A CA 1.911 53.673 52.037 -0.457 0.000 0.644 69 A CB -0.713 17.794 19.000 -0.823 0.000 0.805 69 A HN 0.462 nan 8.150 nan 0.000 0.449 70 H N -1.867 117.110 119.070 -0.155 0.000 2.652 70 H HA 0.192 4.801 4.556 0.088 0.000 0.274 70 H C 1.681 176.940 175.328 -0.115 0.000 1.021 70 H CA 0.460 56.413 56.048 -0.159 0.000 1.187 70 H CB 0.359 30.016 29.762 -0.175 0.000 1.505 70 H HN 0.476 nan 8.280 nan 0.000 0.530 71 K N 1.586 121.984 120.400 -0.004 0.000 2.074 71 K HA -0.213 4.150 4.320 0.072 0.000 0.209 71 K C 1.196 177.806 176.600 0.016 0.000 1.048 71 K CA 1.779 58.071 56.287 0.008 0.000 0.926 71 K CB 0.136 32.640 32.500 0.006 0.000 0.713 71 K HN 0.437 nan 8.250 nan 0.000 0.444 72 E N 0.612 120.814 120.200 0.005 0.000 2.150 72 E HA -0.154 4.240 4.350 0.072 0.000 0.193 72 E C 2.135 178.792 176.600 0.095 0.000 0.985 72 E CA 0.920 57.351 56.400 0.051 0.000 0.814 72 E CB -0.061 29.670 29.700 0.051 0.000 0.752 72 E HN 0.341 nan 8.360 nan 0.000 0.466 73 L N 0.603 121.812 121.223 -0.023 0.000 2.042 73 L HA -0.186 4.198 4.340 0.072 0.000 0.210 73 L C 2.489 179.413 176.870 0.089 0.000 1.076 73 L CA 0.905 55.713 54.840 -0.053 0.000 0.749 73 L CB -0.584 41.351 42.059 -0.206 0.000 0.893 73 L HN 0.056 nan 8.230 nan 0.000 0.432 74 V N -0.231 119.710 119.914 0.046 0.000 2.307 74 V HA -0.221 3.943 4.120 0.072 0.000 0.245 74 V C 2.295 178.441 176.094 0.086 0.000 1.045 74 V CA 1.717 64.052 62.300 0.058 0.000 1.024 74 V CB -0.413 31.424 31.823 0.023 0.000 0.651 74 V HN 0.446 nan 8.190 nan 0.000 0.449 75 E N -0.164 120.084 120.200 0.079 0.000 2.230 75 E HA -0.070 4.324 4.350 0.072 0.000 0.192 75 E C 1.583 178.232 176.600 0.081 0.000 0.987 75 E CA 1.129 57.570 56.400 0.068 0.000 0.841 75 E CB -0.018 29.712 29.700 0.049 0.000 0.783 75 E HN 0.717 nan 8.360 nan 0.000 0.481 76 N N -1.102 117.679 118.700 0.134 0.000 2.382 76 N HA 0.080 4.863 4.740 0.072 0.000 0.200 76 N C 1.040 176.601 175.510 0.086 0.000 1.122 76 N CA 0.039 53.150 53.050 0.101 0.000 0.870 76 N CB 0.580 39.139 38.487 0.119 0.000 1.176 76 N HN 0.100 nan 8.380 nan 0.000 0.474 77 H N -0.258 118.860 119.070 0.080 0.000 2.755 77 H HA 0.221 4.821 4.556 0.073 0.000 0.273 77 H C 0.648 176.083 175.328 0.178 0.000 1.055 77 H CA 0.280 56.394 56.048 0.110 0.000 1.191 77 H CB 1.140 31.020 29.762 0.197 0.000 1.536 77 H HN 0.242 nan 8.280 nan 0.000 0.529 78 G N 2.113 111.072 108.800 0.265 0.000 2.198 78 G HA2 -0.286 3.718 3.960 0.072 0.000 0.257 78 G HA3 -0.286 3.718 3.960 0.072 0.000 0.257 78 G C 0.056 175.134 174.900 0.297 0.000 1.042 78 G CA 0.131 45.368 45.100 0.228 0.000 0.791 78 G HN 0.280 nan 8.290 nan 0.000 0.502 79 L N 1.126 122.508 121.223 0.265 0.000 2.499 79 L HA 0.521 4.905 4.340 0.072 0.000 0.273 79 L C 0.380 177.355 176.870 0.174 0.000 1.195 79 L CA 0.387 55.256 54.840 0.048 0.000 0.882 79 L CB 0.312 42.229 42.059 -0.236 0.000 1.133 79 L HN 0.691 nan 8.230 nan 0.000 0.483 80 N N 2.114 121.068 118.700 0.422 0.000 2.902 80 N HA 0.468 5.252 4.740 0.072 0.000 0.268 80 N C 0.558 176.165 175.510 0.162 0.000 1.450 80 N CA -0.341 52.856 53.050 0.245 0.000 0.819 80 N CB 0.545 39.163 38.487 0.218 0.000 1.540 80 N HN 0.346 nan 8.380 nan 0.000 0.545 81 G N -0.513 108.318 108.800 0.052 0.000 2.450 81 G HA2 -0.309 3.694 3.960 0.072 0.000 0.220 81 G HA3 -0.309 3.694 3.960 0.072 0.000 0.220 81 G C 0.935 175.870 174.900 0.057 0.000 1.130 81 G CA 1.061 46.180 45.100 0.032 0.000 0.760 81 G HN 0.803 nan 8.290 nan 0.000 0.557 82 E N 0.069 120.240 120.200 -0.049 0.000 2.085 82 E HA -0.225 4.168 4.350 0.072 0.000 0.194 82 E C 2.143 178.673 176.600 -0.117 0.000 0.994 82 E CA 1.330 57.655 56.400 -0.124 0.000 0.801 82 E CB -0.143 29.399 29.700 -0.264 0.000 0.743 82 E HN 0.726 nan 8.360 nan 0.000 0.453 83 H N -1.070 118.058 119.070 0.098 0.000 2.357 83 H HA -0.065 4.536 4.556 0.074 0.000 0.301 83 H C 1.747 177.081 175.328 0.010 0.000 1.082 83 H CA 1.417 57.494 56.048 0.049 0.000 1.342 83 H CB -0.328 29.401 29.762 -0.056 0.000 1.389 83 H HN 0.191 nan 8.280 nan 0.000 0.511 84 F N 2.075 122.035 119.950 0.017 0.000 2.091 84 F HA -0.260 4.309 4.527 0.071 0.000 0.299 84 F C 1.565 177.408 175.800 0.071 0.000 1.103 84 F CA 1.721 59.730 58.000 0.015 0.000 1.228 84 F CB -0.180 38.806 39.000 -0.023 0.000 0.984 84 F HN 0.075 nan 8.300 nan 0.000 0.477 85 D N 0.256 120.846 120.400 0.317 0.000 2.178 85 D HA -0.116 4.567 4.640 0.072 0.000 0.202 85 D C 2.347 178.701 176.300 0.090 0.000 0.974 85 D CA 1.286 55.415 54.000 0.216 0.000 0.841 85 D CB -0.669 40.230 40.800 0.164 0.000 0.953 85 D HN 0.395 nan 8.370 nan 0.000 0.478 86 A N 0.495 123.353 122.820 0.064 0.000 1.902 86 A HA -0.129 4.234 4.320 0.072 0.000 0.217 86 A C 2.470 180.060 177.584 0.010 0.000 1.181 86 A CA 1.187 53.251 52.037 0.044 0.000 0.623 86 A CB -0.663 18.378 19.000 0.068 0.000 0.818 86 A HN 0.148 nan 8.150 nan 0.000 0.443 87 V N -0.071 119.810 119.914 -0.055 0.000 2.295 87 V HA -0.235 3.929 4.120 0.072 0.000 0.246 87 V C 3.056 179.070 176.094 -0.133 0.000 1.049 87 V CA 1.913 64.117 62.300 -0.160 0.000 1.024 87 V CB -1.407 30.183 31.823 -0.389 0.000 0.648 87 V HN 0.599 nan 8.190 nan 0.000 0.447 88 A N -0.191 122.600 122.820 -0.047 0.000 1.908 88 A HA -0.305 4.059 4.320 0.072 0.000 0.218 88 A C 2.315 179.919 177.584 0.034 0.000 1.181 88 A CA 2.149 54.244 52.037 0.098 0.000 0.627 88 A CB -0.574 18.515 19.000 0.147 0.000 0.818 88 A HN 0.665 nan 8.150 nan 0.000 0.445 89 E N -0.231 119.988 120.200 0.032 0.000 2.051 89 E HA -0.263 4.131 4.350 0.072 0.000 0.192 89 E C 1.254 177.864 176.600 0.016 0.000 0.991 89 E CA 1.492 57.907 56.400 0.026 0.000 0.799 89 E CB -0.206 29.515 29.700 0.034 0.000 0.748 89 E HN 0.532 nan 8.360 nan 0.000 0.449 90 D N 0.593 121.018 120.400 0.041 0.000 2.144 90 D HA -0.165 4.518 4.640 0.072 0.000 0.199 90 D C 1.989 178.317 176.300 0.047 0.000 0.984 90 D CA 0.688 54.744 54.000 0.092 0.000 0.834 90 D CB -0.284 40.620 40.800 0.175 0.000 0.955 90 D HN 0.217 nan 8.370 nan 0.000 0.465 91 L N 0.600 121.723 121.223 -0.166 0.000 1.994 91 L HA -0.101 4.282 4.340 0.072 0.000 0.208 91 L C 2.107 178.831 176.870 -0.243 0.000 1.071 91 L CA 1.488 55.958 54.840 -0.616 0.000 0.745 91 L CB -0.625 40.984 42.059 -0.750 0.000 0.892 91 L HN 0.007 nan 8.230 nan 0.000 0.431 92 L N -0.468 120.681 121.223 -0.124 0.000 2.083 92 L HA -0.159 4.224 4.340 0.072 0.000 0.209 92 L C 2.691 179.539 176.870 -0.036 0.000 1.083 92 L CA 1.117 55.915 54.840 -0.069 0.000 0.752 92 L CB -1.138 40.897 42.059 -0.040 0.000 0.899 92 L HN 0.419 nan 8.230 nan 0.000 0.433 93 A N -0.261 122.548 122.820 -0.019 0.000 1.902 93 A HA -0.186 4.177 4.320 0.072 0.000 0.217 93 A C 2.379 179.969 177.584 0.011 0.000 1.181 93 A CA 2.267 54.306 52.037 0.003 0.000 0.623 93 A CB -0.821 18.189 19.000 0.017 0.000 0.818 93 A HN 0.346 nan 8.150 nan 0.000 0.443 94 T N 0.415 114.975 114.554 0.011 0.000 2.746 94 T HA -0.080 4.313 4.350 0.072 0.000 0.267 94 T C 1.806 176.521 174.700 0.025 0.000 1.039 94 T CA 1.503 63.622 62.100 0.032 0.000 1.142 94 T CB -0.356 68.544 68.868 0.055 0.000 0.866 94 T HN 0.378 nan 8.240 nan 0.000 0.444 95 L N 0.512 121.739 121.223 0.006 0.000 2.056 95 L HA -0.055 4.328 4.340 0.072 0.000 0.207 95 L C 2.658 179.544 176.870 0.027 0.000 1.078 95 L CA 1.338 56.198 54.840 0.034 0.000 0.749 95 L CB -0.484 41.597 42.059 0.037 0.000 0.901 95 L HN 0.211 nan 8.230 nan 0.000 0.433 96 K N 0.597 121.004 120.400 0.012 0.000 2.063 96 K HA -0.227 4.136 4.320 0.072 0.000 0.208 96 K C 1.947 178.558 176.600 0.017 0.000 1.048 96 K CA 1.581 57.874 56.287 0.011 0.000 0.928 96 K CB -0.008 32.495 32.500 0.005 0.000 0.713 96 K HN 0.266 nan 8.250 nan 0.000 0.442 97 E N -0.203 120.009 120.200 0.020 0.000 2.204 97 E HA -0.169 4.225 4.350 0.072 0.000 0.195 97 E C 1.801 178.416 176.600 0.025 0.000 0.990 97 E CA 1.154 57.567 56.400 0.022 0.000 0.821 97 E CB 0.012 29.728 29.700 0.026 0.000 0.750 97 E HN 0.448 nan 8.360 nan 0.000 0.477 98 M N -1.285 118.333 119.600 0.029 0.000 2.541 98 M HA 0.061 4.584 4.480 0.072 0.000 0.252 98 M C 1.142 177.459 176.300 0.028 0.000 1.125 98 M CA 0.732 56.051 55.300 0.031 0.000 1.091 98 M CB 0.818 33.441 32.600 0.038 0.000 1.420 98 M HN 0.249 nan 8.290 nan 0.000 0.486 99 G N 0.803 109.618 108.800 0.026 0.000 2.131 99 G HA2 -0.182 3.821 3.960 0.072 0.000 0.223 99 G HA3 -0.182 3.821 3.960 0.072 0.000 0.223 99 G C -0.024 174.893 174.900 0.028 0.000 0.990 99 G CA -0.322 44.792 45.100 0.023 0.000 0.671 99 G HN 0.273 nan 8.290 nan 0.000 0.521 100 V N 2.054 121.990 119.914 0.037 0.000 2.529 100 V HA 0.279 4.443 4.120 0.072 0.000 0.292 100 V C -0.999 175.113 176.094 0.030 0.000 1.028 100 V CA -0.748 61.581 62.300 0.049 0.000 1.074 100 V CB 0.760 32.632 31.823 0.082 0.000 0.958 100 V HN 0.217 nan 8.190 nan 0.000 0.481 101 P HA 0.036 nan 4.420 nan 0.000 0.265 101 P C 0.617 177.918 177.300 0.001 0.000 1.187 101 P CA 0.025 63.133 63.100 0.013 0.000 0.766 101 P CB 0.698 32.407 31.700 0.015 0.000 0.820 102 E N 1.366 121.563 120.200 -0.004 0.000 2.204 102 E HA -0.169 4.224 4.350 0.072 0.000 0.194 102 E C 1.092 177.678 176.600 -0.024 0.000 0.989 102 E CA 1.377 57.769 56.400 -0.014 0.000 0.824 102 E CB -0.414 29.281 29.700 -0.009 0.000 0.756 102 E HN 0.376 nan 8.360 nan 0.000 0.477 103 D N -0.300 120.088 120.400 -0.020 0.000 2.144 103 D HA -0.127 4.557 4.640 0.072 0.000 0.200 103 D C 1.891 178.164 176.300 -0.044 0.000 0.978 103 D CA 0.512 54.496 54.000 -0.027 0.000 0.833 103 D CB -0.126 40.664 40.800 -0.017 0.000 0.961 103 D HN 0.214 nan 8.370 nan 0.000 0.470 104 L N 0.406 121.605 121.223 -0.039 0.000 2.056 104 L HA -0.099 4.285 4.340 0.072 0.000 0.207 104 L C 2.256 179.042 176.870 -0.140 0.000 1.078 104 L CA 0.742 55.541 54.840 -0.068 0.000 0.749 104 L CB -0.115 41.940 42.059 -0.006 0.000 0.901 104 L HN 0.028 nan 8.230 nan 0.000 0.433 105 I N -0.286 120.224 120.570 -0.099 0.000 2.264 105 I HA -0.295 3.918 4.170 0.072 0.000 0.248 105 I C 2.643 178.684 176.117 -0.127 0.000 1.111 105 I CA 1.211 62.437 61.300 -0.122 0.000 1.382 105 I CB -0.378 37.583 38.000 -0.065 0.000 1.060 105 I HN 0.257 nan 8.210 nan 0.000 0.418 106 A N 0.002 122.767 122.820 -0.091 0.000 1.970 106 A HA -0.155 4.209 4.320 0.072 0.000 0.216 106 A C 2.211 179.739 177.584 -0.094 0.000 1.170 106 A CA 1.114 53.108 52.037 -0.073 0.000 0.645 106 A CB -0.400 18.572 19.000 -0.047 0.000 0.816 106 A HN 0.377 nan 8.150 nan 0.000 0.447 107 E N -0.185 119.943 120.200 -0.119 0.000 2.051 107 E HA -0.169 4.224 4.350 0.072 0.000 0.192 107 E C 2.137 178.625 176.600 -0.186 0.000 0.991 107 E CA 1.842 58.162 56.400 -0.133 0.000 0.799 107 E CB -0.284 29.335 29.700 -0.136 0.000 0.748 107 E HN 0.618 nan 8.360 nan 0.000 0.449 108 V N -1.456 118.283 119.914 -0.292 0.000 2.548 108 V HA -0.027 4.136 4.120 0.072 0.000 0.249 108 V C 2.171 178.142 176.094 -0.204 0.000 1.055 108 V CA 1.485 63.555 62.300 -0.383 0.000 1.065 108 V CB -0.524 30.835 31.823 -0.775 0.000 0.681 108 V HN 0.202 nan 8.190 nan 0.000 0.462 109 A N 0.831 123.566 122.820 -0.141 0.000 1.930 109 A HA 0.126 4.490 4.320 0.072 0.000 0.217 109 A C 2.470 180.046 177.584 -0.015 0.000 1.175 109 A CA 2.135 54.139 52.037 -0.053 0.000 0.627 109 A CB -1.009 17.968 19.000 -0.037 0.000 0.815 109 A HN 0.978 nan 8.150 nan 0.000 0.443 110 A N -0.714 122.084 122.820 -0.037 0.000 1.969 110 A HA 0.089 4.453 4.320 0.072 0.000 0.218 110 A C 2.157 179.739 177.584 -0.003 0.000 1.169 110 A CA 1.632 53.662 52.037 -0.012 0.000 0.635 110 A CB -0.599 18.384 19.000 -0.029 0.000 0.810 110 A HN 0.345 nan 8.150 nan 0.000 0.445 111 V N -0.499 119.390 119.914 -0.043 0.000 2.407 111 V HA -0.123 4.040 4.120 0.072 0.000 0.245 111 V C 2.993 179.108 176.094 0.035 0.000 1.041 111 V CA 1.656 63.930 62.300 -0.044 0.000 1.040 111 V CB -0.980 30.759 31.823 -0.140 0.000 0.671 111 V HN 0.569 nan 8.190 nan 0.000 0.455 112 A N 0.448 123.270 122.820 0.003 0.000 1.930 112 A HA 0.003 4.366 4.320 0.072 0.000 0.217 112 A C 2.108 179.817 177.584 0.208 0.000 1.175 112 A CA 1.704 53.724 52.037 -0.029 0.000 0.627 112 A CB -0.759 18.225 19.000 -0.027 0.000 0.815 112 A HN 0.561 nan 8.150 nan 0.000 0.443 113 G N -0.789 108.164 108.800 0.254 0.000 3.371 113 G HA2 0.438 4.442 3.960 0.072 0.000 0.248 113 G HA3 0.438 4.442 3.960 0.072 0.000 0.248 113 G C 0.501 175.534 174.900 0.222 0.000 1.161 113 G CA 0.429 45.761 45.100 0.387 0.000 0.796 113 G HN 0.728 nan 8.290 nan 0.000 0.539 114 A N 1.251 124.189 122.820 0.198 0.000 2.566 114 A HA 0.370 4.733 4.320 0.072 0.000 0.245 114 A C -0.487 177.154 177.584 0.095 0.000 1.056 114 A CA -0.502 51.613 52.037 0.129 0.000 0.757 114 A CB 0.636 19.726 19.000 0.150 0.000 0.979 114 A HN 0.168 nan 8.150 nan 0.000 0.508 115 P HA -0.229 nan 4.420 nan 0.000 0.216 115 P C 1.710 178.992 177.300 -0.030 0.000 1.153 115 P CA 2.320 65.400 63.100 -0.033 0.000 0.858 115 P CB 0.142 31.828 31.700 -0.023 0.000 0.789 116 A N -0.837 122.000 122.820 0.028 0.000 1.877 116 A HA -0.270 4.094 4.320 0.072 0.000 0.216 116 A C 2.288 179.912 177.584 0.067 0.000 1.186 116 A CA 2.154 54.217 52.037 0.043 0.000 0.620 116 A CB -1.894 17.150 19.000 0.074 0.000 0.822 116 A HN 0.222 nan 8.150 nan 0.000 0.443 117 H N -0.205 118.880 119.070 0.024 0.000 2.353 117 H HA -0.104 4.494 4.556 0.069 0.000 0.300 117 H C 2.032 177.296 175.328 -0.107 0.000 1.090 117 H CA 2.188 58.245 56.048 0.015 0.000 1.327 117 H CB -0.109 29.715 29.762 0.102 0.000 1.383 117 H HN 0.488 nan 8.280 nan 0.000 0.508 118 K N 0.117 120.353 120.400 -0.273 0.000 2.057 118 K HA -0.185 4.179 4.320 0.072 0.000 0.207 118 K C 2.504 178.807 176.600 -0.494 0.000 1.049 118 K CA 1.455 57.249 56.287 -0.821 0.000 0.931 118 K CB -0.084 31.832 32.500 -0.973 0.000 0.714 118 K HN 0.182 nan 8.250 nan 0.000 0.440 119 R N 0.446 120.777 120.500 -0.281 0.000 2.091 119 R HA -0.159 4.224 4.340 0.072 0.000 0.238 119 R C 1.621 177.824 176.300 -0.162 0.000 1.136 119 R CA 2.160 58.151 56.100 -0.181 0.000 0.959 119 R CB -0.110 30.129 30.300 -0.102 0.000 0.856 119 R HN 0.300 nan 8.270 nan 0.000 0.437 120 D N -0.429 119.874 120.400 -0.161 0.000 2.077 120 D HA -0.136 4.547 4.640 0.072 0.000 0.196 120 D C 1.977 178.170 176.300 -0.177 0.000 0.986 120 D CA 1.381 55.306 54.000 -0.126 0.000 0.829 120 D CB -0.392 40.359 40.800 -0.081 0.000 0.983 120 D HN 0.060 nan 8.370 nan 0.000 0.453 121 V N 1.310 121.019 119.914 -0.343 0.000 2.324 121 V HA -0.227 3.937 4.120 0.072 0.000 0.250 121 V C 2.423 178.379 176.094 -0.230 0.000 1.060 121 V CA 1.319 63.364 62.300 -0.425 0.000 1.042 121 V CB -0.464 31.027 31.823 -0.554 0.000 0.650 121 V HN 0.223 nan 8.190 nan 0.000 0.450 122 L N -0.401 120.698 121.223 -0.207 0.000 2.599 122 L HA 0.157 4.540 4.340 0.072 0.000 0.230 122 L C 0.837 177.659 176.870 -0.079 0.000 1.141 122 L CA 0.377 55.140 54.840 -0.129 0.000 0.877 122 L CB -0.811 41.158 42.059 -0.150 0.000 1.009 122 L HN 0.515 nan 8.230 nan 0.000 0.447 123 N N 0.634 119.288 118.700 -0.076 0.000 2.735 123 N HA -0.155 4.628 4.740 0.072 0.000 0.248 123 N C -0.079 175.409 175.510 -0.038 0.000 1.083 123 N CA 0.061 53.087 53.050 -0.040 0.000 0.703 123 N CB -0.321 38.157 38.487 -0.015 0.000 1.005 123 N HN 0.451 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 4.383 4.340 0.072 0.000 0.214 124 Q CA 0.000 55.774 55.803 -0.049 0.000 1.022 124 Q CB 0.000 28.697 28.738 -0.068 0.000 1.108 124 Q HN 0.000 nan 8.270 nan 0.000 0.481