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 3kav_1_A DATA FIRST_RESID 29 DATA SEQUENCE AAQAPEERCR LAAQACIRAC ERYLALCTES SREQRQHAGD CADLCRLAAL DATA SEQUENCE LXERRSPWAP AACELAARYA LACAERCDGD EPLERECAGA CRRFVEACRP DATA SEQUENCE LL 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 29 A HA 0.000 nan 4.320 nan 0.000 0.244 29 A C 0.000 177.580 177.584 -0.007 0.000 1.274 29 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 29 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 30 A N 0.801 123.616 122.820 -0.009 0.000 2.236 30 A HA 0.194 4.514 4.320 0.001 0.000 0.214 30 A C 1.458 179.038 177.584 -0.006 0.000 1.287 30 A CA 1.000 53.032 52.037 -0.009 0.000 0.909 30 A CB -0.707 18.285 19.000 -0.014 0.000 0.839 30 A HN 0.710 nan 8.150 nan 0.000 0.486 31 Q N -1.466 118.332 119.800 -0.004 0.000 2.360 31 Q HA 0.315 4.656 4.340 0.001 0.000 0.202 31 Q C 1.580 177.583 176.000 0.006 0.000 0.915 31 Q CA 0.591 56.394 55.803 0.001 0.000 0.943 31 Q CB -0.162 28.576 28.738 0.000 0.000 1.064 31 Q HN 0.489 nan 8.270 nan 0.000 0.511 32 A N 3.266 126.088 122.820 0.004 0.000 1.854 32 A HA -0.015 4.306 4.320 0.001 0.000 0.214 32 A C -0.075 177.515 177.584 0.010 0.000 1.192 32 A CA 0.808 52.849 52.037 0.007 0.000 0.611 32 A CB -1.231 17.772 19.000 0.004 0.000 0.832 32 A HN 0.317 nan 8.150 nan 0.000 0.442 33 P HA -0.170 nan 4.420 nan 0.000 0.219 33 P C 1.255 178.566 177.300 0.018 0.000 1.150 33 P CA 1.544 64.649 63.100 0.009 0.000 0.814 33 P CB -0.073 31.627 31.700 0.000 0.000 0.787 34 E N 0.468 120.679 120.200 0.017 0.000 2.106 34 E HA -0.221 4.129 4.350 0.001 0.000 0.192 34 E C 2.132 178.756 176.600 0.040 0.000 0.984 34 E CA 0.935 57.352 56.400 0.028 0.000 0.806 34 E CB -0.152 29.560 29.700 0.019 0.000 0.750 34 E HN -0.003 nan 8.360 nan 0.000 0.458 35 E N 1.387 121.605 120.200 0.030 0.000 2.072 35 E HA -0.212 4.138 4.350 0.001 0.000 0.191 35 E C 2.123 178.747 176.600 0.040 0.000 0.985 35 E CA 1.896 58.315 56.400 0.031 0.000 0.801 35 E CB -0.287 29.426 29.700 0.021 0.000 0.750 35 E HN 0.395 nan 8.360 nan 0.000 0.452 36 R N -0.251 120.272 120.500 0.039 0.000 2.148 36 R HA -0.029 4.311 4.340 0.001 0.000 0.227 36 R C 2.475 178.820 176.300 0.075 0.000 1.103 36 R CA 1.253 57.381 56.100 0.046 0.000 0.983 36 R CB -1.267 29.053 30.300 0.034 0.000 0.874 36 R HN 0.300 nan 8.270 nan 0.000 0.451 37 C N 1.014 120.366 119.300 0.086 0.000 2.466 37 C HA 0.117 4.577 4.460 0.001 0.000 0.278 37 C C 2.932 178.042 174.990 0.200 0.000 1.288 37 C CA 0.340 59.448 59.018 0.151 0.000 1.722 37 C CB -0.833 26.974 27.740 0.112 0.000 2.017 37 C HN 0.523 nan 8.230 nan 0.000 0.488 38 R N 0.329 120.901 120.500 0.120 0.000 2.091 38 R HA -0.095 4.245 4.340 0.001 0.000 0.238 38 R C 1.948 178.279 176.300 0.052 0.000 1.136 38 R CA 1.560 57.710 56.100 0.084 0.000 0.959 38 R CB -0.756 29.575 30.300 0.052 0.000 0.856 38 R HN 0.422 nan 8.270 nan 0.000 0.437 39 L N 0.517 121.773 121.223 0.054 0.000 2.093 39 L HA -0.040 4.300 4.340 0.001 0.000 0.208 39 L C 2.547 179.442 176.870 0.042 0.000 1.085 39 L CA 1.872 56.733 54.840 0.035 0.000 0.755 39 L CB -1.112 40.968 42.059 0.034 0.000 0.904 39 L HN 0.181 nan 8.230 nan 0.000 0.435 40 A N -0.714 122.167 122.820 0.101 0.000 1.877 40 A HA -0.139 4.181 4.320 0.001 0.000 0.216 40 A C 2.514 180.119 177.584 0.035 0.000 1.186 40 A CA 1.748 53.874 52.037 0.148 0.000 0.620 40 A CB -0.903 18.272 19.000 0.291 0.000 0.822 40 A HN 0.383 nan 8.150 nan 0.000 0.443 41 A N -0.551 122.228 122.820 -0.069 0.000 1.892 41 A HA -0.281 4.040 4.320 0.001 0.000 0.218 41 A C 2.135 179.520 177.584 -0.332 0.000 1.188 41 A CA 1.869 53.541 52.037 -0.610 0.000 0.631 41 A CB -0.749 17.987 19.000 -0.440 0.000 0.822 41 A HN 0.663 nan 8.150 nan 0.000 0.447 42 Q N -0.842 118.868 119.800 -0.151 0.000 2.096 42 Q HA -0.168 4.172 4.340 0.001 0.000 0.204 42 Q C 2.434 178.387 176.000 -0.079 0.000 0.982 42 Q CA 1.534 57.279 55.803 -0.096 0.000 0.850 42 Q CB -0.416 28.294 28.738 -0.046 0.000 0.901 42 Q HN 0.708 nan 8.270 nan 0.000 0.422 43 A N 0.331 123.117 122.820 -0.056 0.000 1.930 43 A HA -0.205 4.115 4.320 0.001 0.000 0.217 43 A C 2.305 179.864 177.584 -0.042 0.000 1.175 43 A CA 1.327 53.347 52.037 -0.029 0.000 0.627 43 A CB -1.145 17.855 19.000 0.001 0.000 0.815 43 A HN 0.591 nan 8.150 nan 0.000 0.443 44 C N 0.376 119.623 119.300 -0.089 0.000 2.429 44 C HA -0.087 4.373 4.460 0.001 0.000 0.277 44 C C 2.677 177.614 174.990 -0.089 0.000 1.262 44 C CA 0.981 59.941 59.018 -0.096 0.000 1.733 44 C CB -1.440 26.178 27.740 -0.203 0.000 2.010 44 C HN 0.687 nan 8.230 nan 0.000 0.483 45 I N -0.197 120.303 120.570 -0.117 0.000 2.315 45 I HA -0.105 4.065 4.170 0.001 0.000 0.248 45 I C 2.674 178.775 176.117 -0.028 0.000 1.117 45 I CA 1.511 62.768 61.300 -0.073 0.000 1.404 45 I CB -0.784 37.166 38.000 -0.084 0.000 1.071 45 I HN 0.223 nan 8.210 nan 0.000 0.419 46 R N 1.376 121.861 120.500 -0.026 0.000 2.091 46 R HA -0.105 4.236 4.340 0.001 0.000 0.238 46 R C 2.556 178.866 176.300 0.018 0.000 1.136 46 R CA 1.785 57.883 56.100 -0.003 0.000 0.959 46 R CB -0.499 29.798 30.300 -0.005 0.000 0.856 46 R HN 0.595 nan 8.270 nan 0.000 0.437 47 A N 0.114 122.944 122.820 0.017 0.000 1.930 47 A HA -0.158 4.163 4.320 0.001 0.000 0.217 47 A C 2.359 179.989 177.584 0.077 0.000 1.175 47 A CA 1.296 53.358 52.037 0.041 0.000 0.627 47 A CB -0.660 18.355 19.000 0.024 0.000 0.815 47 A HN 0.454 nan 8.150 nan 0.000 0.443 48 C N -0.538 118.795 119.300 0.054 0.000 2.446 48 C HA -0.061 4.400 4.460 0.001 0.000 0.277 48 C C 2.644 177.723 174.990 0.148 0.000 1.275 48 C CA 1.106 60.182 59.018 0.096 0.000 1.727 48 C CB -1.170 26.598 27.740 0.047 0.000 2.010 48 C HN 0.669 nan 8.230 nan 0.000 0.486 49 E N 0.265 120.514 120.200 0.082 0.000 2.106 49 E HA -0.204 4.146 4.350 0.001 0.000 0.192 49 E C 2.296 178.935 176.600 0.064 0.000 0.984 49 E CA 0.804 57.242 56.400 0.063 0.000 0.806 49 E CB -0.205 29.512 29.700 0.029 0.000 0.750 49 E HN 0.528 nan 8.360 nan 0.000 0.458 50 R N 0.041 120.585 120.500 0.072 0.000 2.081 50 R HA -0.191 4.150 4.340 0.001 0.000 0.235 50 R C 2.296 178.645 176.300 0.080 0.000 1.131 50 R CA 1.381 57.518 56.100 0.061 0.000 0.960 50 R CB -0.288 30.049 30.300 0.063 0.000 0.856 50 R HN 0.218 nan 8.270 nan 0.000 0.436 51 Y N 0.715 121.020 120.300 0.008 0.000 2.114 51 Y HA -0.184 4.366 4.550 0.000 0.000 0.284 51 Y C 1.773 177.680 175.900 0.013 0.000 1.143 51 Y CA 1.699 59.806 58.100 0.012 0.000 1.135 51 Y CB -0.355 38.115 38.460 0.017 0.000 0.980 51 Y HN 0.025 nan 8.280 nan 0.000 0.499 52 L N -0.278 120.969 121.223 0.040 0.000 2.079 52 L HA -0.246 4.095 4.340 0.001 0.000 0.210 52 L C 2.566 179.379 176.870 -0.095 0.000 1.081 52 L CA 1.439 56.251 54.840 -0.047 0.000 0.752 52 L CB -0.629 41.470 42.059 0.066 0.000 0.896 52 L HN 0.434 nan 8.230 nan 0.000 0.433 53 A N -1.645 121.141 122.820 -0.056 0.000 2.044 53 A HA 0.063 4.384 4.320 0.001 0.000 0.213 53 A C 1.900 179.444 177.584 -0.066 0.000 1.169 53 A CA 0.477 52.484 52.037 -0.050 0.000 0.724 53 A CB 0.123 19.112 19.000 -0.019 0.000 0.840 53 A HN 0.217 nan 8.150 nan 0.000 0.463 54 L N -1.295 119.881 121.223 -0.077 0.000 2.362 54 L HA 0.148 4.489 4.340 0.001 0.000 0.204 54 L C 1.268 178.074 176.870 -0.106 0.000 1.060 54 L CA 0.586 55.385 54.840 -0.068 0.000 0.827 54 L CB -1.533 40.509 42.059 -0.028 0.000 1.027 54 L HN 0.389 nan 8.230 nan 0.000 0.474 55 C N 2.011 121.200 119.300 -0.185 0.000 2.693 55 C HA 0.031 4.491 4.460 0.001 0.000 0.393 55 C C 2.388 177.254 174.990 -0.207 0.000 1.348 55 C CA 0.737 59.625 59.018 -0.216 0.000 1.508 55 C CB -1.180 26.319 27.740 -0.402 0.000 2.295 55 C HN 0.549 nan 8.230 nan 0.000 0.605 56 T N 3.040 117.527 114.554 -0.112 0.000 2.708 56 T HA -0.172 4.178 4.350 0.001 0.000 0.266 56 T C 0.923 175.576 174.700 -0.077 0.000 1.037 56 T CA 1.796 63.845 62.100 -0.084 0.000 1.146 56 T CB -0.153 68.685 68.868 -0.050 0.000 0.865 56 T HN 0.939 nan 8.240 nan 0.000 0.435 57 E N 1.829 121.993 120.200 -0.060 0.000 1.852 57 E HA 0.387 4.737 4.350 0.001 0.000 0.276 57 E C -0.386 176.191 176.600 -0.039 0.000 1.163 57 E CA -0.381 55.998 56.400 -0.034 0.000 1.117 57 E CB 0.085 29.779 29.700 -0.009 0.000 1.124 57 E HN 0.193 nan 8.360 nan 0.000 0.458 58 S N 2.164 117.825 115.700 -0.065 0.000 2.647 58 S HA 0.349 4.820 4.470 0.001 0.000 0.300 58 S C -0.148 174.448 174.600 -0.006 0.000 1.129 58 S CA -0.679 57.489 58.200 -0.054 0.000 1.029 58 S CB 1.121 64.177 63.200 -0.239 0.000 1.007 58 S HN 0.498 nan 8.310 nan 0.000 0.484 59 S N 4.419 120.143 115.700 0.039 0.000 2.600 59 S HA 0.338 4.809 4.470 0.001 0.000 0.265 59 S C 1.138 175.771 174.600 0.055 0.000 1.325 59 S CA -0.617 57.606 58.200 0.039 0.000 1.002 59 S CB 0.491 63.716 63.200 0.041 0.000 0.921 59 S HN 0.861 nan 8.310 nan 0.000 0.554 60 R N 0.434 120.963 120.500 0.049 0.000 2.189 60 R HA -0.023 4.317 4.340 0.001 0.000 0.223 60 R C 2.219 178.577 176.300 0.098 0.000 1.092 60 R CA 1.089 57.225 56.100 0.060 0.000 0.989 60 R CB -0.273 30.053 30.300 0.044 0.000 0.876 60 R HN 0.802 nan 8.270 nan 0.000 0.457 61 E N 1.558 121.820 120.200 0.103 0.000 2.046 61 E HA -0.199 4.152 4.350 0.001 0.000 0.190 61 E C 1.762 178.501 176.600 0.232 0.000 0.982 61 E CA 1.238 57.732 56.400 0.157 0.000 0.800 61 E CB 0.191 29.951 29.700 0.100 0.000 0.756 61 E HN 0.405 nan 8.360 nan 0.000 0.449 62 Q N -0.035 119.851 119.800 0.143 0.000 2.124 62 Q HA -0.112 4.229 4.340 0.001 0.000 0.202 62 Q C 2.343 178.527 176.000 0.305 0.000 0.977 62 Q CA 1.116 57.019 55.803 0.166 0.000 0.850 62 Q CB -0.066 28.798 28.738 0.210 0.000 0.901 62 Q HN 0.133 nan 8.270 nan 0.000 0.429 63 R N 0.223 120.880 120.500 0.261 0.000 2.081 63 R HA -0.195 4.146 4.340 0.001 0.000 0.235 63 R C 2.316 178.735 176.300 0.198 0.000 1.131 63 R CA 1.513 57.751 56.100 0.229 0.000 0.960 63 R CB -0.082 30.285 30.300 0.111 0.000 0.856 63 R HN 0.158 nan 8.270 nan 0.000 0.436 64 Q N -0.153 119.759 119.800 0.187 0.000 2.084 64 Q HA -0.184 4.157 4.340 0.001 0.000 0.202 64 Q C 1.519 177.605 176.000 0.143 0.000 0.978 64 Q CA 1.854 57.739 55.803 0.138 0.000 0.844 64 Q CB -0.124 28.684 28.738 0.116 0.000 0.898 64 Q HN 0.441 nan 8.270 nan 0.000 0.426 65 H N -0.576 118.557 119.070 0.106 0.000 2.270 65 H HA 0.001 4.557 4.556 0.001 0.000 0.299 65 H C 1.790 177.182 175.328 0.107 0.000 1.077 65 H CA 1.905 58.017 56.048 0.107 0.000 1.294 65 H CB -0.600 29.194 29.762 0.054 0.000 1.371 65 H HN 0.422 nan 8.280 nan 0.000 0.491 66 A N 0.353 123.305 122.820 0.221 0.000 1.986 66 A HA -0.161 4.160 4.320 0.001 0.000 0.220 66 A C 2.669 180.326 177.584 0.122 0.000 1.171 66 A CA 1.799 53.919 52.037 0.138 0.000 0.640 66 A CB -1.279 17.836 19.000 0.191 0.000 0.811 66 A HN 0.535 nan 8.150 nan 0.000 0.451 67 G N -0.272 108.603 108.800 0.125 0.000 2.404 67 G HA2 -0.194 3.767 3.960 0.001 0.000 0.215 67 G HA3 -0.194 3.767 3.960 0.001 0.000 0.215 67 G C 1.157 176.078 174.900 0.035 0.000 1.174 67 G CA 1.068 46.211 45.100 0.072 0.000 0.780 67 G HN 0.489 nan 8.290 nan 0.000 0.537 68 D N 0.061 120.489 120.400 0.047 0.000 2.117 68 D HA -0.134 4.507 4.640 0.001 0.000 0.197 68 D C 2.446 178.733 176.300 -0.022 0.000 0.987 68 D CA 1.134 55.120 54.000 -0.023 0.000 0.829 68 D CB -0.644 40.187 40.800 0.052 0.000 0.961 68 D HN 0.284 nan 8.370 nan 0.000 0.460 69 C N 1.456 120.818 119.300 0.103 0.000 2.413 69 C HA -0.107 4.353 4.460 0.001 0.000 0.276 69 C C 2.993 177.986 174.990 0.006 0.000 1.236 69 C CA 1.592 60.674 59.018 0.106 0.000 1.735 69 C CB -1.038 26.778 27.740 0.126 0.000 2.031 69 C HN 0.350 nan 8.230 nan 0.000 0.474 70 A N 0.467 123.285 122.820 -0.003 0.000 1.877 70 A HA -0.174 4.146 4.320 0.001 0.000 0.216 70 A C 1.888 179.435 177.584 -0.061 0.000 1.186 70 A CA 2.286 54.300 52.037 -0.039 0.000 0.620 70 A CB -0.793 18.200 19.000 -0.011 0.000 0.822 70 A HN 0.686 nan 8.150 nan 0.000 0.443 71 D N 0.080 120.444 120.400 -0.059 0.000 2.097 71 D HA -0.132 4.508 4.640 0.001 0.000 0.195 71 D C 1.954 178.202 176.300 -0.088 0.000 0.989 71 D CA 1.169 55.125 54.000 -0.073 0.000 0.827 71 D CB -0.484 40.266 40.800 -0.083 0.000 0.966 71 D HN 0.433 nan 8.370 nan 0.000 0.456 72 L N 0.319 121.475 121.223 -0.113 0.000 2.046 72 L HA -0.179 4.161 4.340 0.001 0.000 0.208 72 L C 2.698 179.537 176.870 -0.052 0.000 1.077 72 L CA 0.799 55.581 54.840 -0.095 0.000 0.747 72 L CB -0.254 41.728 42.059 -0.128 0.000 0.896 72 L HN 0.119 nan 8.230 nan 0.000 0.432 73 C N -0.501 118.743 119.300 -0.092 0.000 2.422 73 C HA -0.146 4.315 4.460 0.001 0.000 0.279 73 C C 2.942 177.849 174.990 -0.137 0.000 1.305 73 C CA 0.681 59.581 59.018 -0.197 0.000 1.757 73 C CB -0.962 26.567 27.740 -0.351 0.000 1.962 73 C HN 0.416 nan 8.230 nan 0.000 0.499 74 R N -0.133 120.311 120.500 -0.095 0.000 2.070 74 R HA -0.125 4.216 4.340 0.001 0.000 0.233 74 R C 2.102 178.379 176.300 -0.038 0.000 1.137 74 R CA 1.289 57.351 56.100 -0.064 0.000 0.945 74 R CB -0.664 29.605 30.300 -0.052 0.000 0.845 74 R HN 0.383 nan 8.270 nan 0.000 0.430 75 L N 0.880 122.084 121.223 -0.031 0.000 2.017 75 L HA -0.103 4.237 4.340 0.001 0.000 0.208 75 L C 2.253 179.134 176.870 0.017 0.000 1.073 75 L CA 2.005 56.840 54.840 -0.009 0.000 0.745 75 L CB -0.790 41.260 42.059 -0.015 0.000 0.894 75 L HN 0.151 nan 8.230 nan 0.000 0.432 76 A N -0.537 122.300 122.820 0.028 0.000 1.908 76 A HA -0.156 4.165 4.320 0.001 0.000 0.218 76 A C 2.453 180.072 177.584 0.058 0.000 1.181 76 A CA 2.063 54.144 52.037 0.074 0.000 0.627 76 A CB -1.195 17.889 19.000 0.140 0.000 0.818 76 A HN 0.594 nan 8.150 nan 0.000 0.445 77 A N -0.477 122.350 122.820 0.012 0.000 1.858 77 A HA -0.039 4.281 4.320 0.001 0.000 0.216 77 A C 2.167 179.762 177.584 0.017 0.000 1.190 77 A CA 1.733 53.774 52.037 0.006 0.000 0.617 77 A CB -0.732 18.248 19.000 -0.033 0.000 0.827 77 A HN 0.759 nan 8.150 nan 0.000 0.443 78 L N -0.127 121.103 121.223 0.011 0.000 2.012 78 L HA -0.028 4.312 4.340 0.001 0.000 0.210 78 L C 1.240 178.129 176.870 0.031 0.000 1.073 78 L CA 1.244 56.093 54.840 0.015 0.000 0.748 78 L CB -0.517 41.547 42.059 0.010 0.000 0.891 78 L HN 0.399 nan 8.230 nan 0.000 0.431 82 R N 1.785 122.299 120.500 0.023 0.000 2.391 82 R HA 0.302 4.642 4.340 0.001 0.000 0.249 82 R C -0.120 176.192 176.300 0.021 0.000 0.957 82 R CA -0.325 55.788 56.100 0.022 0.000 1.093 82 R CB 0.105 30.421 30.300 0.026 0.000 1.156 82 R HN -0.098 nan 8.270 nan 0.000 0.526 83 R N 1.075 121.586 120.500 0.018 0.000 3.301 83 R HA -0.145 4.196 4.340 0.001 0.000 0.249 83 R C -0.377 175.926 176.300 0.005 0.000 0.964 83 R CA 1.029 57.134 56.100 0.008 0.000 0.653 83 R CB -2.342 27.958 30.300 0.000 0.000 1.043 83 R HN 0.499 nan 8.270 nan 0.000 0.454 84 S N 1.053 116.767 115.700 0.024 0.000 2.565 84 S HA 0.345 4.815 4.470 0.001 0.000 0.276 84 S C -0.480 174.104 174.600 -0.027 0.000 1.326 84 S CA -1.186 57.034 58.200 0.034 0.000 1.045 84 S CB 1.162 64.424 63.200 0.103 0.000 0.918 84 S HN 0.179 nan 8.310 nan 0.000 0.505 85 P HA 0.019 nan 4.420 nan 0.000 0.226 85 P C 0.249 177.297 177.300 -0.419 0.000 1.153 85 P CA 0.858 63.764 63.100 -0.322 0.000 0.777 85 P CB -0.069 31.350 31.700 -0.469 0.000 0.794 86 W N -0.112 121.193 121.300 0.010 0.000 3.388 86 W HA 0.411 5.071 4.660 0.001 0.000 0.324 86 W C 2.149 178.677 176.519 0.016 0.000 1.250 86 W CA -0.043 57.309 57.345 0.011 0.000 1.809 86 W CB -0.437 29.028 29.460 0.009 0.000 1.083 86 W HN -0.048 nan 8.180 nan 0.000 0.685 87 A N 2.225 125.131 122.820 0.145 0.000 1.902 87 A HA -0.173 4.147 4.320 0.001 0.000 0.217 87 A C 0.107 177.756 177.584 0.110 0.000 1.181 87 A CA 1.536 53.642 52.037 0.115 0.000 0.623 87 A CB -1.843 17.197 19.000 0.067 0.000 0.818 87 A HN 0.072 nan 8.150 nan 0.000 0.443 88 P HA -0.137 nan 4.420 nan 0.000 0.218 88 P C 1.537 178.899 177.300 0.103 0.000 1.149 88 P CA 1.860 65.000 63.100 0.067 0.000 0.817 88 P CB -0.142 31.573 31.700 0.025 0.000 0.785 89 A N 0.672 123.592 122.820 0.167 0.000 1.933 89 A HA -0.026 4.295 4.320 0.001 0.000 0.218 89 A C 2.513 180.180 177.584 0.139 0.000 1.175 89 A CA 2.070 54.218 52.037 0.185 0.000 0.628 89 A CB -1.468 17.717 19.000 0.309 0.000 0.814 89 A HN 0.244 nan 8.150 nan 0.000 0.444 90 A N -1.073 121.832 122.820 0.143 0.000 1.930 90 A HA -0.119 4.202 4.320 0.001 0.000 0.217 90 A C 2.230 179.895 177.584 0.136 0.000 1.175 90 A CA 1.550 53.657 52.037 0.116 0.000 0.627 90 A CB -1.170 17.896 19.000 0.110 0.000 0.815 90 A HN 0.599 nan 8.150 nan 0.000 0.443 91 C N -0.745 118.639 119.300 0.140 0.000 2.432 91 C HA -0.016 4.444 4.460 0.001 0.000 0.280 91 C C 2.618 177.659 174.990 0.085 0.000 1.353 91 C CA 1.226 60.333 59.018 0.148 0.000 1.766 91 C CB -0.927 26.866 27.740 0.087 0.000 1.924 91 C HN 0.796 nan 8.230 nan 0.000 0.509 92 E N 1.381 121.628 120.200 0.077 0.000 2.028 92 E HA -0.134 4.216 4.350 0.001 0.000 0.191 92 E C 1.962 178.621 176.600 0.098 0.000 0.988 92 E CA 1.403 57.840 56.400 0.061 0.000 0.799 92 E CB -0.489 29.250 29.700 0.066 0.000 0.755 92 E HN 0.577 nan 8.360 nan 0.000 0.447 93 L N 0.020 121.318 121.223 0.126 0.000 2.056 93 L HA -0.091 4.249 4.340 0.001 0.000 0.207 93 L C 2.568 179.594 176.870 0.260 0.000 1.078 93 L CA 1.076 56.024 54.840 0.180 0.000 0.749 93 L CB -0.606 41.529 42.059 0.127 0.000 0.901 93 L HN 0.251 nan 8.230 nan 0.000 0.433 94 A N 0.134 123.089 122.820 0.225 0.000 1.902 94 A HA -0.199 4.122 4.320 0.001 0.000 0.217 94 A C 2.549 180.364 177.584 0.386 0.000 1.181 94 A CA 1.784 54.011 52.037 0.317 0.000 0.623 94 A CB -0.766 18.474 19.000 0.399 0.000 0.818 94 A HN 0.399 nan 8.150 nan 0.000 0.443 95 A N -0.379 122.573 122.820 0.220 0.000 1.908 95 A HA -0.206 4.115 4.320 0.001 0.000 0.218 95 A C 2.245 179.892 177.584 0.105 0.000 1.181 95 A CA 1.709 53.779 52.037 0.053 0.000 0.627 95 A CB -0.507 18.424 19.000 -0.114 0.000 0.818 95 A HN 0.558 nan 8.150 nan 0.000 0.445 96 R N -1.885 118.689 120.500 0.123 0.000 2.082 96 R HA -0.189 4.152 4.340 0.001 0.000 0.234 96 R C 2.052 178.368 176.300 0.026 0.000 1.136 96 R CA 2.109 58.244 56.100 0.058 0.000 0.935 96 R CB -0.560 29.773 30.300 0.055 0.000 0.842 96 R HN 0.653 nan 8.270 nan 0.000 0.430 97 Y N 0.014 120.355 120.300 0.067 0.000 2.274 97 Y HA -0.154 4.396 4.550 0.001 0.000 0.290 97 Y C 2.340 178.297 175.900 0.095 0.000 1.145 97 Y CA 1.114 59.252 58.100 0.064 0.000 1.203 97 Y CB -0.379 38.106 38.460 0.041 0.000 0.984 97 Y HN 0.191 nan 8.280 nan 0.000 0.533 98 A N -0.239 122.737 122.820 0.259 0.000 1.872 98 A HA -0.120 4.200 4.320 0.001 0.000 0.214 98 A C 2.226 179.886 177.584 0.127 0.000 1.187 98 A CA 1.142 53.312 52.037 0.223 0.000 0.614 98 A CB -0.893 18.332 19.000 0.376 0.000 0.826 98 A HN 0.386 nan 8.150 nan 0.000 0.442 99 L N -0.329 120.946 121.223 0.087 0.000 2.083 99 L HA -0.164 4.176 4.340 0.001 0.000 0.209 99 L C 2.734 179.616 176.870 0.020 0.000 1.083 99 L CA 2.220 57.080 54.840 0.034 0.000 0.752 99 L CB -1.147 40.916 42.059 0.007 0.000 0.899 99 L HN 0.432 nan 8.230 nan 0.000 0.433 100 A N -1.171 121.663 122.820 0.024 0.000 1.930 100 A HA -0.257 4.063 4.320 0.001 0.000 0.217 100 A C 2.556 180.195 177.584 0.092 0.000 1.175 100 A CA 1.498 53.564 52.037 0.048 0.000 0.627 100 A CB -1.302 17.714 19.000 0.027 0.000 0.815 100 A HN 0.625 nan 8.150 nan 0.000 0.443 101 C N -0.585 118.787 119.300 0.120 0.000 2.429 101 C HA 0.096 4.556 4.460 0.001 0.000 0.277 101 C C 3.129 178.091 174.990 -0.047 0.000 1.262 101 C CA 1.254 60.313 59.018 0.069 0.000 1.733 101 C CB -1.315 26.475 27.740 0.084 0.000 2.010 101 C HN 0.665 nan 8.230 nan 0.000 0.483 102 A N 0.323 123.129 122.820 -0.023 0.000 1.877 102 A HA -0.189 4.131 4.320 0.001 0.000 0.216 102 A C 1.990 179.538 177.584 -0.059 0.000 1.186 102 A CA 1.939 53.948 52.037 -0.046 0.000 0.620 102 A CB -0.818 18.175 19.000 -0.012 0.000 0.822 102 A HN 0.779 nan 8.150 nan 0.000 0.443 103 E N -0.892 119.279 120.200 -0.048 0.000 2.265 103 E HA -0.152 4.199 4.350 0.001 0.000 0.196 103 E C 2.106 178.653 176.600 -0.088 0.000 0.996 103 E CA 0.828 57.195 56.400 -0.055 0.000 0.832 103 E CB -0.009 29.666 29.700 -0.043 0.000 0.756 103 E HN 0.400 nan 8.360 nan 0.000 0.491 104 R N -0.640 119.778 120.500 -0.137 0.000 2.167 104 R HA 0.138 4.478 4.340 0.001 0.000 0.201 104 R C 1.873 178.083 176.300 -0.151 0.000 1.024 104 R CA 0.528 56.511 56.100 -0.196 0.000 1.053 104 R CB -0.243 29.797 30.300 -0.432 0.000 0.987 104 R HN 0.196 nan 8.270 nan 0.000 0.493 105 C N 1.347 120.545 119.300 -0.170 0.000 2.697 105 C HA 0.176 4.636 4.460 0.001 0.000 0.267 105 C C 0.822 175.731 174.990 -0.136 0.000 1.278 105 C CA -1.014 57.884 59.018 -0.199 0.000 1.708 105 C CB -0.731 26.698 27.740 -0.519 0.000 1.860 105 C HN 0.283 nan 8.230 nan 0.000 0.589 106 D N 0.656 121.000 120.400 -0.092 0.000 2.399 106 D HA 0.459 5.100 4.640 0.001 0.000 0.241 106 D C 0.415 176.708 176.300 -0.012 0.000 1.133 106 D CA 1.324 55.295 54.000 -0.049 0.000 0.890 106 D CB 0.934 41.711 40.800 -0.038 0.000 1.201 106 D HN 0.447 nan 8.370 nan 0.000 0.432 107 G N 1.498 110.304 108.800 0.009 0.000 2.554 107 G HA2 0.111 4.072 3.960 0.001 0.000 0.306 107 G HA3 0.111 4.072 3.960 0.001 0.000 0.306 107 G C -0.011 174.903 174.900 0.023 0.000 1.320 107 G CA -0.396 44.717 45.100 0.023 0.000 0.800 107 G HN 0.383 nan 8.290 nan 0.000 0.481 108 D N -0.229 120.185 120.400 0.024 0.000 2.162 108 D HA 0.012 4.652 4.640 0.001 0.000 0.203 108 D C 1.112 177.427 176.300 0.026 0.000 0.967 108 D CA 0.934 54.946 54.000 0.020 0.000 0.840 108 D CB 0.285 41.094 40.800 0.016 0.000 0.972 108 D HN 0.582 nan 8.370 nan 0.000 0.482 109 E N 2.800 123.021 120.200 0.035 0.000 2.384 109 E HA -0.007 4.344 4.350 0.001 0.000 0.266 109 E C -1.648 174.980 176.600 0.047 0.000 1.012 109 E CA -1.140 55.283 56.400 0.039 0.000 0.901 109 E CB 1.341 31.067 29.700 0.045 0.000 0.967 109 E HN -0.116 nan 8.360 nan 0.000 0.435 110 P HA -0.238 nan 4.420 nan 0.000 0.216 110 P C 1.306 178.641 177.300 0.058 0.000 1.154 110 P CA 1.409 64.533 63.100 0.039 0.000 0.865 110 P CB 0.081 31.799 31.700 0.030 0.000 0.789 111 L N -0.543 120.726 121.223 0.076 0.000 2.131 111 L HA -0.162 4.178 4.340 0.001 0.000 0.210 111 L C 2.684 179.668 176.870 0.190 0.000 1.092 111 L CA 1.558 56.472 54.840 0.123 0.000 0.759 111 L CB -0.751 41.378 42.059 0.117 0.000 0.903 111 L HN 0.012 nan 8.230 nan 0.000 0.435 112 E N -0.498 119.801 120.200 0.166 0.000 2.051 112 E HA -0.137 4.213 4.350 0.001 0.000 0.189 112 E C 2.323 178.938 176.600 0.025 0.000 0.979 112 E CA 0.608 57.087 56.400 0.131 0.000 0.803 112 E CB 0.054 29.832 29.700 0.131 0.000 0.761 112 E HN 0.394 nan 8.360 nan 0.000 0.451 113 R N 1.120 121.640 120.500 0.032 0.000 2.070 113 R HA -0.158 4.182 4.340 0.001 0.000 0.233 113 R C 2.252 178.556 176.300 0.008 0.000 1.137 113 R CA 1.609 57.717 56.100 0.012 0.000 0.945 113 R CB -0.270 30.041 30.300 0.018 0.000 0.845 113 R HN 0.197 nan 8.270 nan 0.000 0.430 114 E N 0.177 120.390 120.200 0.023 0.000 2.118 114 E HA -0.257 4.094 4.350 0.001 0.000 0.195 114 E C 2.190 178.796 176.600 0.010 0.000 0.992 114 E CA 1.370 57.783 56.400 0.023 0.000 0.804 114 E CB -0.312 29.409 29.700 0.036 0.000 0.741 114 E HN 0.351 nan 8.360 nan 0.000 0.458 115 C N 0.812 120.107 119.300 -0.007 0.000 2.442 115 C HA -0.082 4.379 4.460 0.001 0.000 0.279 115 C C 2.962 177.914 174.990 -0.063 0.000 1.237 115 C CA 1.231 60.214 59.018 -0.059 0.000 1.722 115 C CB -1.014 26.607 27.740 -0.199 0.000 2.056 115 C HN 0.516 nan 8.230 nan 0.000 0.469 116 A N 0.547 123.320 122.820 -0.079 0.000 1.892 116 A HA -0.022 4.298 4.320 0.001 0.000 0.218 116 A C 2.489 180.067 177.584 -0.009 0.000 1.188 116 A CA 2.569 54.576 52.037 -0.051 0.000 0.631 116 A CB -1.662 17.308 19.000 -0.049 0.000 0.822 116 A HN 0.781 nan 8.150 nan 0.000 0.447 117 G N -0.720 108.079 108.800 -0.001 0.000 2.446 117 G HA2 -0.043 3.918 3.960 0.001 0.000 0.217 117 G HA3 -0.043 3.918 3.960 0.001 0.000 0.217 117 G C 1.795 176.715 174.900 0.034 0.000 1.168 117 G CA 1.752 46.861 45.100 0.015 0.000 0.771 117 G HN 0.901 nan 8.290 nan 0.000 0.551 118 A N 0.004 122.844 122.820 0.033 0.000 1.883 118 A HA -0.111 4.210 4.320 0.001 0.000 0.217 118 A C 2.629 180.274 177.584 0.102 0.000 1.186 118 A CA 1.918 53.987 52.037 0.054 0.000 0.624 118 A CB -1.088 17.929 19.000 0.029 0.000 0.822 118 A HN 0.445 nan 8.150 nan 0.000 0.444 119 C N -0.991 118.361 119.300 0.087 0.000 2.413 119 C HA -0.108 4.352 4.460 0.001 0.000 0.277 119 C C 2.882 177.968 174.990 0.160 0.000 1.228 119 C CA 1.186 60.296 59.018 0.152 0.000 1.731 119 C CB -1.379 26.415 27.740 0.090 0.000 2.042 119 C HN 0.605 nan 8.230 nan 0.000 0.468 120 R N 0.227 120.774 120.500 0.080 0.000 2.081 120 R HA -0.124 4.216 4.340 0.001 0.000 0.235 120 R C 2.458 178.785 176.300 0.045 0.000 1.131 120 R CA 1.296 57.422 56.100 0.044 0.000 0.960 120 R CB -0.392 29.921 30.300 0.020 0.000 0.856 120 R HN 0.527 nan 8.270 nan 0.000 0.436 121 R N -0.049 120.494 120.500 0.071 0.000 2.091 121 R HA -0.170 4.170 4.340 0.001 0.000 0.238 121 R C 2.110 178.473 176.300 0.105 0.000 1.136 121 R CA 1.628 57.771 56.100 0.071 0.000 0.959 121 R CB -0.287 30.059 30.300 0.077 0.000 0.856 121 R HN 0.161 nan 8.270 nan 0.000 0.437 122 F N 0.516 120.471 119.950 0.008 0.000 2.146 122 F HA -0.144 4.383 4.527 0.000 0.000 0.298 122 F C 1.794 177.603 175.800 0.015 0.000 1.096 122 F CA 1.176 59.184 58.000 0.013 0.000 1.275 122 F CB -0.551 38.459 39.000 0.016 0.000 1.008 122 F HN -0.230 nan 8.300 nan 0.000 0.480 123 V N 0.972 120.735 119.914 -0.251 0.000 2.287 123 V HA -0.342 3.778 4.120 0.001 0.000 0.248 123 V C 2.445 178.388 176.094 -0.253 0.000 1.053 123 V CA 2.275 64.376 62.300 -0.333 0.000 1.027 123 V CB -0.994 30.759 31.823 -0.116 0.000 0.646 123 V HN 0.457 nan 8.190 nan 0.000 0.447 124 E N 1.262 121.384 120.200 -0.130 0.000 2.070 124 E HA -0.239 4.111 4.350 0.001 0.000 0.197 124 E C 2.031 178.569 176.600 -0.103 0.000 1.004 124 E CA 2.001 58.349 56.400 -0.087 0.000 0.805 124 E CB -0.554 29.125 29.700 -0.037 0.000 0.744 124 E HN 0.513 nan 8.360 nan 0.000 0.451 125 A N -0.172 122.583 122.820 -0.109 0.000 2.019 125 A HA -0.154 4.167 4.320 0.001 0.000 0.219 125 A C 2.428 179.934 177.584 -0.130 0.000 1.164 125 A CA 1.342 53.332 52.037 -0.077 0.000 0.644 125 A CB -0.856 18.152 19.000 0.014 0.000 0.805 125 A HN 0.542 nan 8.150 nan 0.000 0.449 126 C N -0.939 118.198 119.300 -0.273 0.000 2.446 126 C HA -0.005 4.456 4.460 0.001 0.000 0.279 126 C C 2.706 177.619 174.990 -0.130 0.000 1.366 126 C CA 0.357 59.232 59.018 -0.238 0.000 1.763 126 C CB -1.260 26.252 27.740 -0.381 0.000 1.929 126 C HN 0.607 nan 8.230 nan 0.000 0.509 127 R N 1.665 122.096 120.500 -0.116 0.000 2.143 127 R HA -0.187 4.153 4.340 0.001 0.000 0.239 127 R C -0.157 176.113 176.300 -0.049 0.000 1.126 127 R CA 2.220 58.277 56.100 -0.072 0.000 0.927 127 R CB -2.246 28.018 30.300 -0.060 0.000 0.860 127 R HN 0.447 nan 8.270 nan 0.000 0.433 128 P HA -0.152 nan 4.420 nan 0.000 0.218 128 P C 1.019 178.304 177.300 -0.025 0.000 1.146 128 P CA 1.497 64.581 63.100 -0.028 0.000 0.813 128 P CB -0.041 31.646 31.700 -0.022 0.000 0.778 129 L N -1.834 119.373 121.223 -0.028 0.000 2.592 129 L HA 0.137 4.478 4.340 0.001 0.000 0.227 129 L C 1.632 178.491 176.870 -0.018 0.000 1.127 129 L CA 0.042 54.871 54.840 -0.019 0.000 0.884 129 L CB -0.474 41.579 42.059 -0.009 0.000 1.065 129 L HN -0.110 nan 8.230 nan 0.000 0.457 130 L N 0.000 121.208 121.223 -0.024 0.000 2.949 130 L HA 0.000 4.340 4.340 0.001 0.000 0.249 130 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 130 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 130 L HN 0.000 nan 8.230 nan 0.000 0.502