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 1aoi_1_A DATA FIRST_RESID 38 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVALFEDT NLCAIHAKRV TIMPKDIQLA RRIRGERA 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 38 P HA 0.000 nan 4.420 nan 0.000 0.216 38 P C 0.000 177.301 177.300 0.002 0.000 1.155 38 P CA 0.000 63.104 63.100 0.007 0.000 0.800 38 P CB 0.000 31.703 31.700 0.004 0.000 0.726 39 H N 1.913 120.934 119.070 -0.081 0.000 2.487 39 H HA 0.675 5.231 4.556 -0.000 0.000 0.333 39 H C -0.579 174.663 175.328 -0.143 0.000 1.114 39 H CA 0.012 55.978 56.048 -0.138 0.000 1.310 39 H CB 1.241 30.900 29.762 -0.173 0.000 1.462 39 H HN 0.346 nan 8.280 nan 0.000 0.516 40 R N 4.386 124.472 120.500 -0.690 0.000 2.572 40 R HA 0.101 4.441 4.340 -0.000 0.000 0.273 40 R C -1.647 174.372 176.300 -0.468 0.000 1.168 40 R CA -0.583 55.296 56.100 -0.368 0.000 1.021 40 R CB 0.893 31.095 30.300 -0.164 0.000 1.249 40 R HN 0.477 nan 8.270 nan 0.000 0.423 41 Y N 2.497 122.707 120.300 -0.150 0.000 2.346 41 Y HA 0.261 4.811 4.550 -0.000 0.000 0.330 41 Y C 1.123 176.986 175.900 -0.061 0.000 1.178 41 Y CA 0.143 58.194 58.100 -0.082 0.000 1.331 41 Y CB 0.689 39.160 38.460 0.018 0.000 1.253 41 Y HN 0.256 nan 8.280 nan 0.000 0.529 42 R N 4.249 124.822 120.500 0.123 0.000 2.643 42 R HA 0.139 4.479 4.340 -0.000 0.000 0.270 42 R C -2.276 174.058 176.300 0.055 0.000 1.061 42 R CA -1.627 54.507 56.100 0.056 0.000 1.107 42 R CB -0.139 30.183 30.300 0.037 0.000 0.999 42 R HN 0.421 nan 8.270 nan 0.000 0.460 43 P HA -0.051 nan 4.420 nan 0.000 0.262 43 P C 0.430 177.739 177.300 0.016 0.000 1.199 43 P CA 0.645 63.759 63.100 0.022 0.000 0.763 43 P CB 0.747 32.455 31.700 0.013 0.000 0.790 44 G N 2.740 111.546 108.800 0.010 0.000 2.213 44 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.226 44 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.226 44 G C 0.997 175.891 174.900 -0.010 0.000 0.992 44 G CA 0.415 45.515 45.100 -0.001 0.000 0.632 44 G HN 0.460 nan 8.290 nan 0.000 0.511 45 T N 0.748 115.298 114.554 -0.006 0.000 2.814 45 T HA 0.064 4.414 4.350 -0.000 0.000 0.254 45 T C 2.495 177.131 174.700 -0.106 0.000 1.037 45 T CA 1.709 63.787 62.100 -0.037 0.000 1.143 45 T CB -0.213 68.658 68.868 0.005 0.000 0.866 45 T HN 0.250 nan 8.240 nan 0.000 0.431 46 V N 2.106 121.950 119.914 -0.117 0.000 2.332 46 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 46 V C 2.928 178.968 176.094 -0.089 0.000 1.055 46 V CA 1.718 63.927 62.300 -0.151 0.000 1.038 46 V CB -1.275 30.492 31.823 -0.093 0.000 0.651 46 V HN 0.522 nan 8.190 nan 0.000 0.450 47 A N -0.289 122.503 122.820 -0.048 0.000 1.908 47 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 47 A C 2.165 179.729 177.584 -0.033 0.000 1.181 47 A CA 2.020 54.041 52.037 -0.027 0.000 0.627 47 A CB -0.608 18.381 19.000 -0.019 0.000 0.818 47 A HN 0.406 nan 8.150 nan 0.000 0.445 48 L N 0.467 121.663 121.223 -0.045 0.000 1.989 48 L HA -0.206 4.134 4.340 -0.000 0.000 0.211 48 L C 2.780 179.612 176.870 -0.064 0.000 1.071 48 L CA 2.587 57.400 54.840 -0.045 0.000 0.749 48 L CB -0.752 41.282 42.059 -0.043 0.000 0.890 48 L HN 0.665 nan 8.230 nan 0.000 0.431 49 R N -0.955 119.486 120.500 -0.098 0.000 2.189 49 R HA -0.109 4.231 4.340 -0.000 0.000 0.223 49 R C 1.821 178.036 176.300 -0.142 0.000 1.092 49 R CA 1.312 57.340 56.100 -0.120 0.000 0.989 49 R CB -0.617 29.591 30.300 -0.154 0.000 0.876 49 R HN 0.419 nan 8.270 nan 0.000 0.457 50 E N 1.133 121.261 120.200 -0.120 0.000 2.072 50 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 50 E C 2.018 178.578 176.600 -0.066 0.000 0.985 50 E CA 1.310 57.626 56.400 -0.140 0.000 0.801 50 E CB -0.097 29.621 29.700 0.029 0.000 0.750 50 E HN 0.389 nan 8.360 nan 0.000 0.452 51 I N 0.911 121.481 120.570 0.001 0.000 2.142 51 I HA -0.315 3.855 4.170 -0.000 0.000 0.240 51 I C 2.517 178.628 176.117 -0.010 0.000 1.078 51 I CA 1.262 62.581 61.300 0.032 0.000 1.343 51 I CB -0.283 37.721 38.000 0.008 0.000 1.046 51 I HN 0.047 nan 8.210 nan 0.000 0.405 52 R N 0.185 120.654 120.500 -0.051 0.000 2.103 52 R HA -0.244 4.096 4.340 -0.000 0.000 0.242 52 R C 2.449 178.694 176.300 -0.093 0.000 1.142 52 R CA 1.739 57.802 56.100 -0.061 0.000 0.960 52 R CB -0.531 29.729 30.300 -0.067 0.000 0.858 52 R HN 0.402 nan 8.270 nan 0.000 0.439 53 R N 0.189 120.579 120.500 -0.184 0.000 2.062 53 R HA -0.157 4.183 4.340 -0.000 0.000 0.231 53 R C 1.849 178.003 176.300 -0.243 0.000 1.136 53 R CA 1.583 57.518 56.100 -0.276 0.000 0.948 53 R CB -0.286 29.731 30.300 -0.472 0.000 0.845 53 R HN 0.197 nan 8.270 nan 0.000 0.430 54 Y N 1.335 121.614 120.300 -0.035 0.000 2.293 54 Y HA -0.093 4.456 4.550 -0.000 0.000 0.291 54 Y C 2.464 178.348 175.900 -0.026 0.000 1.137 54 Y CA 1.113 59.193 58.100 -0.033 0.000 1.202 54 Y CB -0.358 38.077 38.460 -0.041 0.000 0.990 54 Y HN 0.220 nan 8.280 nan 0.000 0.537 55 Q N 0.084 119.944 119.800 0.101 0.000 2.167 55 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 55 Q C 1.993 178.012 176.000 0.032 0.000 0.970 55 Q CA 1.243 57.081 55.803 0.057 0.000 0.855 55 Q CB -0.128 28.630 28.738 0.032 0.000 0.911 55 Q HN 0.498 nan 8.270 nan 0.000 0.438 56 K N 0.682 121.087 120.400 0.008 0.000 2.057 56 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 56 K C 1.512 178.117 176.600 0.008 0.000 1.050 56 K CA 0.967 57.252 56.287 -0.004 0.000 0.935 56 K CB 0.003 32.485 32.500 -0.029 0.000 0.715 56 K HN 0.132 nan 8.250 nan 0.000 0.439 57 S N -0.231 115.482 115.700 0.021 0.000 2.652 57 S HA 0.119 4.588 4.470 -0.000 0.000 0.267 57 S C 0.930 175.558 174.600 0.047 0.000 1.201 57 S CA 0.027 58.247 58.200 0.035 0.000 0.996 57 S CB 1.326 64.556 63.200 0.051 0.000 1.054 57 S HN 0.313 nan 8.310 nan 0.000 0.561 58 T N -3.657 110.920 114.554 0.039 0.000 3.186 58 T HA 0.251 4.601 4.350 -0.000 0.000 0.292 58 T C -0.412 174.299 174.700 0.019 0.000 0.915 58 T CA -0.324 61.793 62.100 0.028 0.000 0.902 58 T CB -0.591 68.287 68.868 0.016 0.000 1.192 58 T HN 0.689 nan 8.240 nan 0.000 0.563 59 E N 2.219 122.435 120.200 0.028 0.000 2.436 59 E HA 0.418 4.768 4.350 -0.000 0.000 0.262 59 E C 0.151 176.746 176.600 -0.009 0.000 1.063 59 E CA -0.407 56.000 56.400 0.013 0.000 0.944 59 E CB 0.331 30.049 29.700 0.028 0.000 0.950 59 E HN 0.389 nan 8.360 nan 0.000 0.444 60 L N 1.571 122.773 121.223 -0.036 0.000 2.474 60 L HA 0.022 4.362 4.340 -0.000 0.000 0.259 60 L C 0.954 177.779 176.870 -0.075 0.000 1.232 60 L CA 0.073 54.869 54.840 -0.074 0.000 0.821 60 L CB 0.108 42.101 42.059 -0.111 0.000 1.108 60 L HN 0.625 nan 8.230 nan 0.000 0.495 61 L N 1.123 122.283 121.223 -0.105 0.000 2.993 61 L HA 0.332 4.672 4.340 -0.000 0.000 0.264 61 L C 0.249 177.061 176.870 -0.097 0.000 1.154 61 L CA -0.108 54.661 54.840 -0.118 0.000 0.972 61 L CB 0.463 42.405 42.059 -0.195 0.000 1.373 61 L HN 0.402 nan 8.230 nan 0.000 0.564 62 I N 0.337 120.850 120.570 -0.095 0.000 2.577 62 I HA 0.209 4.379 4.170 -0.000 0.000 0.300 62 I C 0.504 176.602 176.117 -0.031 0.000 0.990 62 I CA -0.516 60.756 61.300 -0.046 0.000 1.283 62 I CB 1.042 39.027 38.000 -0.025 0.000 1.411 62 I HN 0.024 nan 8.210 nan 0.000 0.515 63 R N 4.205 124.713 120.500 0.013 0.000 2.401 63 R HA 0.093 4.433 4.340 -0.000 0.000 0.299 63 R C 1.106 177.438 176.300 0.053 0.000 1.064 63 R CA -0.248 55.865 56.100 0.021 0.000 1.000 63 R CB 0.673 30.987 30.300 0.024 0.000 0.973 63 R HN 0.528 nan 8.270 nan 0.000 0.438 64 K N 2.054 122.473 120.400 0.031 0.000 2.052 64 K HA -0.272 4.048 4.320 -0.000 0.000 0.215 64 K C 1.788 178.450 176.600 0.103 0.000 1.053 64 K CA 1.636 57.958 56.287 0.059 0.000 0.934 64 K CB -0.301 32.215 32.500 0.026 0.000 0.717 64 K HN 0.402 nan 8.250 nan 0.000 0.450 65 L N 1.633 122.894 121.223 0.063 0.000 1.994 65 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 65 L C -1.127 175.773 176.870 0.049 0.000 1.071 65 L CA 1.810 56.678 54.840 0.048 0.000 0.745 65 L CB -1.274 40.802 42.059 0.028 0.000 0.892 65 L HN 0.024 nan 8.230 nan 0.000 0.431 66 P HA -0.234 nan 4.420 nan 0.000 0.215 66 P C 1.732 179.057 177.300 0.042 0.000 1.157 66 P CA 1.669 64.794 63.100 0.042 0.000 0.874 66 P CB -0.282 31.452 31.700 0.057 0.000 0.790 67 F N 0.478 120.406 119.950 -0.037 0.000 2.102 67 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 67 F C 2.559 178.311 175.800 -0.081 0.000 1.105 67 F CA 1.719 59.690 58.000 -0.048 0.000 1.239 67 F CB -0.811 38.167 39.000 -0.037 0.000 0.991 67 F HN -0.168 nan 8.300 nan 0.000 0.474 68 Q N 0.594 120.428 119.800 0.056 0.000 2.045 68 Q HA -0.267 4.073 4.340 -0.000 0.000 0.206 68 Q C 2.458 178.353 176.000 -0.176 0.000 0.991 68 Q CA 2.351 58.118 55.803 -0.060 0.000 0.851 68 Q CB -0.443 28.296 28.738 0.002 0.000 0.911 68 Q HN 0.361 nan 8.270 nan 0.000 0.418 69 R N -0.709 119.722 120.500 -0.116 0.000 2.091 69 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 69 R C 2.230 178.424 176.300 -0.175 0.000 1.136 69 R CA 1.458 57.486 56.100 -0.118 0.000 0.959 69 R CB -0.456 29.804 30.300 -0.068 0.000 0.856 69 R HN 0.367 nan 8.270 nan 0.000 0.437 70 L N 0.439 121.527 121.223 -0.226 0.000 1.994 70 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 70 L C 2.132 178.798 176.870 -0.339 0.000 1.071 70 L CA 1.579 56.259 54.840 -0.267 0.000 0.745 70 L CB -0.656 41.221 42.059 -0.302 0.000 0.892 70 L HN -0.044 nan 8.230 nan 0.000 0.431 71 V N 0.164 119.777 119.914 -0.500 0.000 2.252 71 V HA -0.370 3.750 4.120 -0.000 0.000 0.249 71 V C 2.763 178.618 176.094 -0.397 0.000 1.056 71 V CA 2.376 64.375 62.300 -0.502 0.000 1.022 71 V CB -0.637 30.797 31.823 -0.649 0.000 0.641 71 V HN 0.483 nan 8.190 nan 0.000 0.445 72 R N -0.436 119.827 120.500 -0.394 0.000 2.091 72 R HA -0.219 4.121 4.340 -0.000 0.000 0.238 72 R C 2.403 178.637 176.300 -0.110 0.000 1.136 72 R CA 1.797 57.768 56.100 -0.215 0.000 0.959 72 R CB -0.396 29.819 30.300 -0.142 0.000 0.856 72 R HN 0.678 nan 8.270 nan 0.000 0.437 73 E N 1.132 121.247 120.200 -0.143 0.000 2.058 73 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 73 E C 1.947 178.453 176.600 -0.157 0.000 0.997 73 E CA 1.318 57.643 56.400 -0.124 0.000 0.801 73 E CB -0.042 29.584 29.700 -0.124 0.000 0.746 73 E HN 0.301 nan 8.360 nan 0.000 0.450 74 I N 1.097 121.553 120.570 -0.190 0.000 2.179 74 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 74 I C 2.682 178.580 176.117 -0.365 0.000 1.088 74 I CA 1.062 62.202 61.300 -0.266 0.000 1.357 74 I CB -0.402 37.480 38.000 -0.197 0.000 1.051 74 I HN 0.176 nan 8.210 nan 0.000 0.409 75 A N 0.158 122.907 122.820 -0.120 0.000 1.940 75 A HA -0.322 3.998 4.320 -0.000 0.000 0.219 75 A C 2.238 179.819 177.584 -0.005 0.000 1.176 75 A CA 2.069 54.154 52.037 0.081 0.000 0.631 75 A CB -0.700 18.527 19.000 0.380 0.000 0.814 75 A HN 0.440 nan 8.150 nan 0.000 0.446 76 Q N 0.240 120.012 119.800 -0.047 0.000 2.197 76 Q HA -0.198 4.142 4.340 -0.000 0.000 0.207 76 Q C 1.250 177.192 176.000 -0.096 0.000 0.984 76 Q CA 2.025 57.804 55.803 -0.040 0.000 0.869 76 Q CB -0.343 28.368 28.738 -0.045 0.000 0.906 76 Q HN 0.658 nan 8.270 nan 0.000 0.426 77 D N -1.154 119.093 120.400 -0.255 0.000 2.219 77 D HA -0.125 4.515 4.640 -0.000 0.000 0.205 77 D C 1.160 177.362 176.300 -0.163 0.000 0.970 77 D CA 0.848 54.673 54.000 -0.292 0.000 0.851 77 D CB -0.026 40.462 40.800 -0.519 0.000 0.943 77 D HN 0.305 nan 8.370 nan 0.000 0.488 78 F N 0.470 120.428 119.950 0.014 0.000 2.219 78 F HA 0.222 4.749 4.527 -0.000 0.000 0.294 78 F C 1.199 177.002 175.800 0.005 0.000 1.086 78 F CA 0.423 58.429 58.000 0.010 0.000 1.330 78 F CB -0.001 39.010 39.000 0.017 0.000 1.047 78 F HN -0.251 nan 8.300 nan 0.000 0.495 79 K N -0.174 120.333 120.400 0.179 0.000 2.569 79 K HA 0.275 4.595 4.320 -0.000 0.000 0.259 79 K C -0.954 175.682 176.600 0.061 0.000 0.932 79 K CA -0.418 55.926 56.287 0.095 0.000 0.833 79 K CB 1.534 34.079 32.500 0.075 0.000 1.340 79 K HN 0.052 nan 8.250 nan 0.000 0.429 80 T N 0.170 114.746 114.554 0.036 0.000 2.899 80 T HA 0.233 4.583 4.350 -0.000 0.000 0.284 80 T C 0.013 174.725 174.700 0.020 0.000 1.004 80 T CA -0.198 61.917 62.100 0.025 0.000 1.043 80 T CB 0.894 69.771 68.868 0.015 0.000 1.013 80 T HN 0.733 nan 8.240 nan 0.000 0.518 81 D N 0.194 120.608 120.400 0.022 0.000 2.956 81 D HA -0.148 4.492 4.640 -0.000 0.000 0.240 81 D C -1.049 175.258 176.300 0.012 0.000 1.141 81 D CA 0.420 54.431 54.000 0.019 0.000 0.820 81 D CB -1.370 39.436 40.800 0.010 0.000 0.988 81 D HN 0.642 nan 8.370 nan 0.000 0.417 82 L N 1.887 123.126 121.223 0.028 0.000 2.329 82 L HA 0.550 4.890 4.340 -0.000 0.000 0.279 82 L C 1.088 177.966 176.870 0.014 0.000 1.014 82 L CA -0.936 53.896 54.840 -0.014 0.000 0.814 82 L CB 1.720 43.754 42.059 -0.041 0.000 1.257 82 L HN -0.008 nan 8.230 nan 0.000 0.424 83 R N 1.996 122.459 120.500 -0.062 0.000 2.598 83 R HA 0.556 4.896 4.340 -0.000 0.000 0.279 83 R C -1.465 174.767 176.300 -0.113 0.000 0.984 83 R CA -0.615 55.486 56.100 0.001 0.000 0.999 83 R CB 1.780 32.078 30.300 -0.003 0.000 1.114 83 R HN 0.298 nan 8.270 nan 0.000 0.493 84 F N 1.081 121.042 119.950 0.018 0.000 2.460 84 F HA 0.195 4.722 4.527 -0.000 0.000 0.341 84 F C 0.514 176.329 175.800 0.026 0.000 1.130 84 F CA -0.590 57.425 58.000 0.024 0.000 0.962 84 F CB 1.964 40.981 39.000 0.028 0.000 1.171 84 F HN 0.347 nan 8.300 nan 0.000 0.436 85 Q N 1.700 121.587 119.800 0.144 0.000 2.315 85 Q HA -0.026 4.313 4.340 -0.000 0.000 0.289 85 Q C 1.511 177.598 176.000 0.146 0.000 1.044 85 Q CA 0.486 56.352 55.803 0.107 0.000 0.920 85 Q CB 1.184 29.960 28.738 0.063 0.000 1.214 85 Q HN 0.844 nan 8.270 nan 0.000 0.392 86 S N 2.232 117.995 115.700 0.105 0.000 2.387 86 S HA -0.215 4.255 4.470 -0.000 0.000 0.230 86 S C 1.491 176.146 174.600 0.091 0.000 1.035 86 S CA 2.069 60.325 58.200 0.093 0.000 1.014 86 S CB -0.204 63.034 63.200 0.063 0.000 0.836 86 S HN 0.784 nan 8.310 nan 0.000 0.466 87 S N 1.764 117.512 115.700 0.080 0.000 2.402 87 S HA 0.170 4.640 4.470 -0.000 0.000 0.229 87 S C 2.164 176.821 174.600 0.096 0.000 1.021 87 S CA 0.845 59.088 58.200 0.071 0.000 0.974 87 S CB -0.874 62.358 63.200 0.052 0.000 0.800 87 S HN 0.751 nan 8.310 nan 0.000 0.484 88 A N 1.866 124.767 122.820 0.135 0.000 1.877 88 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 88 A C 2.390 180.097 177.584 0.204 0.000 1.186 88 A CA 1.665 53.814 52.037 0.186 0.000 0.620 88 A CB -1.067 18.095 19.000 0.270 0.000 0.822 88 A HN 0.388 nan 8.150 nan 0.000 0.443 89 V N -0.277 119.755 119.914 0.197 0.000 2.307 89 V HA -0.301 3.819 4.120 -0.000 0.000 0.245 89 V C 2.617 178.798 176.094 0.146 0.000 1.045 89 V CA 2.161 64.554 62.300 0.155 0.000 1.024 89 V CB -0.726 31.158 31.823 0.101 0.000 0.651 89 V HN 0.560 nan 8.190 nan 0.000 0.449 90 M N -0.305 119.350 119.600 0.091 0.000 2.108 90 M HA -0.212 4.268 4.480 -0.000 0.000 0.261 90 M C 2.371 178.691 176.300 0.034 0.000 1.066 90 M CA 2.192 57.514 55.300 0.037 0.000 1.107 90 M CB -0.514 32.103 32.600 0.029 0.000 1.356 90 M HN 0.444 nan 8.290 nan 0.000 0.406 91 A N 0.524 123.383 122.820 0.065 0.000 1.851 91 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 91 A C 2.031 179.662 177.584 0.079 0.000 1.195 91 A CA 1.638 53.712 52.037 0.063 0.000 0.622 91 A CB -1.113 17.931 19.000 0.074 0.000 0.831 91 A HN 0.478 nan 8.150 nan 0.000 0.444 92 L N -0.989 120.316 121.223 0.137 0.000 2.043 92 L HA -0.297 4.043 4.340 -0.000 0.000 0.212 92 L C 2.957 179.953 176.870 0.210 0.000 1.075 92 L CA 2.061 57.022 54.840 0.201 0.000 0.752 92 L CB -0.480 41.737 42.059 0.263 0.000 0.891 92 L HN 0.639 nan 8.230 nan 0.000 0.432 93 Q N -0.315 119.515 119.800 0.049 0.000 2.079 93 Q HA -0.213 4.127 4.340 -0.000 0.000 0.200 93 Q C 2.155 178.012 176.000 -0.240 0.000 0.974 93 Q CA 1.331 56.839 55.803 -0.493 0.000 0.840 93 Q CB 0.125 28.372 28.738 -0.817 0.000 0.898 93 Q HN 0.382 nan 8.270 nan 0.000 0.430 94 E N 0.249 120.385 120.200 -0.106 0.000 2.038 94 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 94 E C 1.928 178.526 176.600 -0.004 0.000 1.000 94 E CA 1.267 57.636 56.400 -0.052 0.000 0.803 94 E CB -0.339 29.350 29.700 -0.018 0.000 0.750 94 E HN 0.498 nan 8.360 nan 0.000 0.448 95 A N 1.176 124.015 122.820 0.031 0.000 1.883 95 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 95 A C 2.537 180.184 177.584 0.106 0.000 1.186 95 A CA 2.059 54.133 52.037 0.063 0.000 0.624 95 A CB -0.632 18.404 19.000 0.061 0.000 0.822 95 A HN 0.195 nan 8.150 nan 0.000 0.444 96 S N -0.189 115.583 115.700 0.120 0.000 2.353 96 S HA -0.199 4.271 4.470 -0.000 0.000 0.222 96 S C 1.895 176.604 174.600 0.181 0.000 1.035 96 S CA 1.617 59.934 58.200 0.195 0.000 1.025 96 S CB -0.427 62.940 63.200 0.278 0.000 0.902 96 S HN 0.690 nan 8.310 nan 0.000 0.440 97 E N 1.277 121.511 120.200 0.057 0.000 2.058 97 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 97 E C 2.439 179.073 176.600 0.056 0.000 0.997 97 E CA 1.016 57.437 56.400 0.034 0.000 0.801 97 E CB -0.335 29.338 29.700 -0.046 0.000 0.746 97 E HN 0.501 nan 8.360 nan 0.000 0.450 98 A N 1.161 124.016 122.820 0.059 0.000 1.917 98 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 98 A C 2.076 179.711 177.584 0.085 0.000 1.182 98 A CA 1.803 53.877 52.037 0.062 0.000 0.633 98 A CB -0.868 18.169 19.000 0.063 0.000 0.819 98 A HN 0.441 nan 8.150 nan 0.000 0.448 99 Y N 0.409 120.712 120.300 0.005 0.000 2.114 99 Y HA -0.156 4.394 4.550 -0.000 0.000 0.284 99 Y C 1.986 177.869 175.900 -0.030 0.000 1.143 99 Y CA 1.847 59.943 58.100 -0.008 0.000 1.135 99 Y CB -0.507 37.952 38.460 -0.002 0.000 0.980 99 Y HN 0.207 nan 8.280 nan 0.000 0.499 100 L N -0.958 120.118 121.223 -0.245 0.000 2.017 100 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 100 L C 2.443 179.208 176.870 -0.174 0.000 1.073 100 L CA 1.375 56.005 54.840 -0.349 0.000 0.745 100 L CB -0.932 41.103 42.059 -0.039 0.000 0.894 100 L HN 0.145 nan 8.230 nan 0.000 0.432 101 V N 0.286 120.216 119.914 0.026 0.000 2.282 101 V HA -0.367 3.753 4.120 -0.000 0.000 0.249 101 V C 2.753 178.875 176.094 0.046 0.000 1.057 101 V CA 2.087 64.457 62.300 0.117 0.000 1.032 101 V CB -0.946 30.915 31.823 0.062 0.000 0.645 101 V HN 0.527 nan 8.190 nan 0.000 0.447 102 A N -0.596 122.190 122.820 -0.056 0.000 1.930 102 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 102 A C 2.136 179.637 177.584 -0.139 0.000 1.175 102 A CA 1.884 53.879 52.037 -0.070 0.000 0.627 102 A CB -0.539 18.426 19.000 -0.058 0.000 0.815 102 A HN 0.458 nan 8.150 nan 0.000 0.443 103 L N -1.474 119.555 121.223 -0.323 0.000 2.083 103 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 103 L C 2.046 178.745 176.870 -0.286 0.000 1.083 103 L CA 1.841 56.441 54.840 -0.400 0.000 0.752 103 L CB -0.739 40.895 42.059 -0.708 0.000 0.899 103 L HN 0.337 nan 8.230 nan 0.000 0.433 104 F N 0.256 120.125 119.950 -0.135 0.000 2.234 104 F HA -0.134 4.393 4.527 -0.000 0.000 0.299 104 F C 2.376 178.141 175.800 -0.059 0.000 1.087 104 F CA 1.265 59.215 58.000 -0.083 0.000 1.340 104 F CB -0.574 38.382 39.000 -0.074 0.000 1.031 104 F HN 0.233 nan 8.300 nan 0.000 0.500 105 E N 0.116 120.373 120.200 0.096 0.000 2.017 105 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 105 E C 1.883 178.500 176.600 0.028 0.000 0.997 105 E CA 1.499 57.930 56.400 0.053 0.000 0.804 105 E CB -0.245 29.469 29.700 0.024 0.000 0.757 105 E HN 0.281 nan 8.360 nan 0.000 0.448 106 D N 0.232 120.628 120.400 -0.006 0.000 2.104 106 D HA -0.142 4.498 4.640 -0.000 0.000 0.194 106 D C 2.047 178.344 176.300 -0.005 0.000 0.994 106 D CA 1.476 55.466 54.000 -0.018 0.000 0.830 106 D CB -0.711 40.062 40.800 -0.044 0.000 0.959 106 D HN 0.105 nan 8.370 nan 0.000 0.452 107 T N 0.966 115.517 114.554 -0.005 0.000 2.699 107 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 107 T C 1.737 176.470 174.700 0.054 0.000 1.036 107 T CA 1.507 63.620 62.100 0.022 0.000 1.147 107 T CB -0.350 68.545 68.868 0.045 0.000 0.862 107 T HN 0.078 nan 8.240 nan 0.000 0.446 108 N N 0.888 119.629 118.700 0.070 0.000 2.069 108 N HA -0.008 4.732 4.740 -0.000 0.000 0.191 108 N C 1.763 177.303 175.510 0.050 0.000 1.031 108 N CA 1.083 54.170 53.050 0.062 0.000 0.852 108 N CB -0.538 37.984 38.487 0.057 0.000 1.018 108 N HN 0.349 nan 8.380 nan 0.000 0.423 109 L N -0.412 120.835 121.223 0.040 0.000 2.079 109 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 109 L C 2.456 179.363 176.870 0.061 0.000 1.081 109 L CA 0.929 55.794 54.840 0.041 0.000 0.752 109 L CB -0.660 41.408 42.059 0.016 0.000 0.896 109 L HN 0.315 nan 8.230 nan 0.000 0.433 110 C N -0.193 119.132 119.300 0.042 0.000 2.436 110 C HA -0.162 4.298 4.460 -0.000 0.000 0.277 110 C C 3.197 178.249 174.990 0.104 0.000 1.241 110 C CA 0.751 59.804 59.018 0.059 0.000 1.721 110 C CB -1.073 26.683 27.740 0.026 0.000 2.043 110 C HN 0.637 nan 8.230 nan 0.000 0.472 111 A N 0.597 123.461 122.820 0.073 0.000 1.883 111 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 111 A C 2.000 179.622 177.584 0.064 0.000 1.186 111 A CA 1.921 53.996 52.037 0.063 0.000 0.624 111 A CB -0.683 18.348 19.000 0.052 0.000 0.822 111 A HN 0.636 nan 8.150 nan 0.000 0.444 112 I N -1.452 119.160 120.570 0.069 0.000 2.286 112 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 112 I C 2.535 178.698 176.117 0.076 0.000 1.115 112 I CA 1.537 62.872 61.300 0.059 0.000 1.392 112 I CB -0.698 37.335 38.000 0.055 0.000 1.065 112 I HN 0.545 nan 8.210 nan 0.000 0.418 113 H N 1.717 120.792 119.070 0.009 0.000 2.387 113 H HA -0.128 4.428 4.556 -0.000 0.000 0.299 113 H C 1.774 177.106 175.328 0.007 0.000 1.099 113 H CA 1.523 57.575 56.048 0.007 0.000 1.315 113 H CB 0.320 30.086 29.762 0.007 0.000 1.380 113 H HN 0.347 nan 8.280 nan 0.000 0.513 114 A N 0.794 123.631 122.820 0.028 0.000 2.412 114 A HA 0.127 4.447 4.320 -0.000 0.000 0.253 114 A C 0.691 178.257 177.584 -0.030 0.000 1.334 114 A CA 0.067 52.089 52.037 -0.026 0.000 0.929 114 A CB -0.401 18.620 19.000 0.034 0.000 0.983 114 A HN 0.517 nan 8.150 nan 0.000 0.508 115 K N -0.951 119.425 120.400 -0.041 0.000 3.069 115 K HA -0.209 4.111 4.320 -0.000 0.000 0.267 115 K C 0.178 176.774 176.600 -0.007 0.000 1.082 115 K CA 1.111 57.382 56.287 -0.027 0.000 0.782 115 K CB -1.199 31.278 32.500 -0.038 0.000 1.230 115 K HN 0.700 nan 8.250 nan 0.000 0.488 116 R N -0.966 119.538 120.500 0.007 0.000 2.943 116 R HA 0.562 4.902 4.340 -0.000 0.000 0.246 116 R C 0.896 177.206 176.300 0.016 0.000 1.201 116 R CA -0.775 55.332 56.100 0.012 0.000 1.056 116 R CB 1.398 31.708 30.300 0.018 0.000 1.243 116 R HN -0.034 nan 8.270 nan 0.000 0.498 117 V N -0.499 119.424 119.914 0.015 0.000 3.408 117 V HA 0.053 4.173 4.120 -0.000 0.000 0.263 117 V C -0.234 175.868 176.094 0.014 0.000 1.503 117 V CA 0.526 62.834 62.300 0.013 0.000 1.046 117 V CB 1.624 33.452 31.823 0.008 0.000 0.851 117 V HN 0.753 nan 8.190 nan 0.000 0.435 118 T N 4.363 118.926 114.554 0.015 0.000 2.727 118 T HA 0.536 4.886 4.350 -0.000 0.000 0.298 118 T C -0.016 174.701 174.700 0.028 0.000 0.942 118 T CA 0.010 62.120 62.100 0.017 0.000 0.997 118 T CB 0.665 69.541 68.868 0.014 0.000 0.917 118 T HN 0.389 nan 8.240 nan 0.000 0.487 119 I N 1.918 122.509 120.570 0.036 0.000 2.529 119 I HA 0.540 4.710 4.170 -0.000 0.000 0.284 119 I C -0.005 176.145 176.117 0.056 0.000 1.082 119 I CA -0.488 60.846 61.300 0.056 0.000 1.406 119 I CB 0.401 38.455 38.000 0.090 0.000 1.405 119 I HN 0.477 nan 8.210 nan 0.000 0.548 120 M N 4.614 124.246 119.600 0.052 0.000 2.775 120 M HA 0.489 4.969 4.480 -0.000 0.000 0.296 120 M C -2.119 174.208 176.300 0.045 0.000 1.248 120 M CA -1.732 53.595 55.300 0.045 0.000 0.800 120 M CB 1.025 33.645 32.600 0.033 0.000 1.765 120 M HN 0.164 nan 8.290 nan 0.000 0.472 121 P HA -0.155 nan 4.420 nan 0.000 0.216 121 P C 0.665 177.977 177.300 0.020 0.000 1.153 121 P CA 1.678 64.795 63.100 0.028 0.000 0.858 121 P CB -0.034 31.680 31.700 0.024 0.000 0.789 122 K N -0.363 120.050 120.400 0.022 0.000 2.059 122 K HA -0.205 4.115 4.320 -0.000 0.000 0.212 122 K C 1.752 178.363 176.600 0.019 0.000 1.050 122 K CA 1.843 58.142 56.287 0.020 0.000 0.927 122 K CB -0.860 31.654 32.500 0.024 0.000 0.714 122 K HN 0.256 nan 8.250 nan 0.000 0.447 123 D N 1.015 121.430 120.400 0.025 0.000 2.097 123 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 123 D C 2.098 178.400 176.300 0.003 0.000 0.989 123 D CA 1.153 55.167 54.000 0.024 0.000 0.827 123 D CB -0.211 40.613 40.800 0.040 0.000 0.966 123 D HN 0.215 nan 8.370 nan 0.000 0.456 124 I N 1.130 121.697 120.570 -0.004 0.000 2.179 124 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 124 I C 2.617 178.714 176.117 -0.032 0.000 1.088 124 I CA 1.158 62.433 61.300 -0.043 0.000 1.357 124 I CB -0.237 37.726 38.000 -0.061 0.000 1.051 124 I HN -0.026 nan 8.210 nan 0.000 0.409 125 Q N 0.202 119.994 119.800 -0.013 0.000 2.045 125 Q HA -0.277 4.063 4.340 -0.000 0.000 0.206 125 Q C 2.269 178.265 176.000 -0.006 0.000 0.991 125 Q CA 1.814 57.614 55.803 -0.006 0.000 0.851 125 Q CB -0.414 28.326 28.738 0.002 0.000 0.911 125 Q HN 0.383 nan 8.270 nan 0.000 0.418 126 L N 0.830 122.051 121.223 -0.004 0.000 1.971 126 L HA -0.214 4.126 4.340 -0.000 0.000 0.215 126 L C 2.237 179.097 176.870 -0.017 0.000 1.072 126 L CA 2.349 57.185 54.840 -0.007 0.000 0.758 126 L CB -0.992 41.065 42.059 -0.003 0.000 0.889 126 L HN 0.179 nan 8.230 nan 0.000 0.433 127 A N -0.362 122.444 122.820 -0.024 0.000 1.892 127 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 127 A C 2.419 179.988 177.584 -0.025 0.000 1.188 127 A CA 2.195 54.212 52.037 -0.034 0.000 0.631 127 A CB -0.698 18.273 19.000 -0.048 0.000 0.822 127 A HN 0.563 nan 8.150 nan 0.000 0.447 128 R N -0.822 119.666 120.500 -0.021 0.000 2.105 128 R HA -0.142 4.197 4.340 -0.000 0.000 0.239 128 R C 2.495 178.797 176.300 0.003 0.000 1.135 128 R CA 1.628 57.727 56.100 -0.001 0.000 0.967 128 R CB -0.323 29.981 30.300 0.007 0.000 0.861 128 R HN 0.553 nan 8.270 nan 0.000 0.442 129 R N 0.525 121.024 120.500 -0.003 0.000 2.082 129 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 129 R C 2.340 178.637 176.300 -0.005 0.000 1.136 129 R CA 1.647 57.746 56.100 -0.002 0.000 0.935 129 R CB -0.491 29.807 30.300 -0.003 0.000 0.842 129 R HN 0.207 nan 8.270 nan 0.000 0.430 130 I N 0.454 121.018 120.570 -0.011 0.000 2.361 130 I HA -0.246 3.924 4.170 -0.000 0.000 0.251 130 I C 2.376 178.488 176.117 -0.009 0.000 1.133 130 I CA 1.213 62.505 61.300 -0.015 0.000 1.413 130 I CB -0.285 37.699 38.000 -0.027 0.000 1.073 130 I HN 0.150 nan 8.210 nan 0.000 0.424 131 R N 0.657 121.155 120.500 -0.004 0.000 2.189 131 R HA -0.052 4.288 4.340 -0.000 0.000 0.223 131 R C 1.543 177.850 176.300 0.011 0.000 1.092 131 R CA 0.954 57.057 56.100 0.006 0.000 0.989 131 R CB -0.100 30.210 30.300 0.017 0.000 0.876 131 R HN 0.568 nan 8.270 nan 0.000 0.457 132 G N 0.386 109.191 108.800 0.008 0.000 2.159 132 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.227 132 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.227 132 G C 0.443 175.348 174.900 0.009 0.000 0.986 132 G CA 0.266 45.370 45.100 0.007 0.000 0.651 132 G HN 0.434 nan 8.290 nan 0.000 0.523 133 E N -0.780 119.429 120.200 0.017 0.000 2.442 133 E HA 0.249 4.599 4.350 -0.000 0.000 0.195 133 E C 2.338 178.946 176.600 0.013 0.000 1.030 133 E CA 0.366 56.777 56.400 0.018 0.000 0.869 133 E CB 0.290 30.014 29.700 0.041 0.000 0.857 133 E HN 0.473 nan 8.360 nan 0.000 0.505 134 R N -0.495 120.011 120.500 0.010 0.000 2.470 134 R HA 0.295 4.635 4.340 -0.000 0.000 0.210 134 R C 0.334 176.637 176.300 0.004 0.000 0.873 134 R CA 0.333 56.437 56.100 0.007 0.000 1.015 134 R CB 0.847 31.152 30.300 0.007 0.000 1.348 134 R HN 0.007 nan 8.270 nan 0.000 0.650 135 A N 0.000 122.822 122.820 0.003 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 135 A CA 0.000 52.038 52.037 0.001 0.000 0.836 135 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486