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 3gyw_1_A DATA FIRST_RESID 35 DATA SEQUENCE LTEEQKETLK KLKLYQKEYY DYESKFEYEL FLLRQKYHDL YGPIYDKRRE DATA SEQUENCE ALVGXXXAKI GTPNLPEFWL RALRNNNTVS HVIEDHDEEI LVYLNDIRCD DATA SEQUENCE YXXXXXXXXX GFILSFYFAT NPFFSNSVLT KTYHMXXXXX XXXXXXXHTE DATA SEQUENCE ATVIDWYDNK NILXXXXXXX XXXXXXXXXX XXXXXXXRDS FFHFFTSHXX DATA SEQUENCE XXXXXXXXXX XXXXXXXEMI IEGDYEVALT IKERIIPYAV DYYLGII 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 35 L HA 0.000 nan 4.340 nan 0.000 0.249 35 L C 0.000 176.869 176.870 -0.002 0.000 1.165 35 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 35 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 36 T N -3.018 111.535 114.554 -0.001 0.000 2.766 36 T HA 0.204 4.608 4.350 0.091 0.000 0.295 36 T C 0.867 175.566 174.700 -0.002 0.000 1.024 36 T CA -0.481 61.618 62.100 -0.001 0.000 1.018 36 T CB 1.096 69.964 68.868 -0.000 0.000 1.002 36 T HN 0.622 nan 8.240 nan 0.000 0.532 37 E N 0.315 120.514 120.200 -0.002 0.000 2.150 37 E HA -0.112 4.293 4.350 0.091 0.000 0.193 37 E C 1.922 178.520 176.600 -0.004 0.000 0.985 37 E CA 1.082 57.479 56.400 -0.004 0.000 0.814 37 E CB -0.400 29.299 29.700 -0.003 0.000 0.752 37 E HN 0.894 nan 8.360 nan 0.000 0.466 38 E N 0.831 121.030 120.200 -0.002 0.000 2.077 38 E HA -0.196 4.209 4.350 0.091 0.000 0.193 38 E C 2.008 178.608 176.600 -0.001 0.000 0.989 38 E CA 0.943 57.343 56.400 -0.000 0.000 0.800 38 E CB 0.118 29.820 29.700 0.002 0.000 0.746 38 E HN 0.299 nan 8.360 nan 0.000 0.452 39 Q N 0.094 119.893 119.800 -0.002 0.000 2.119 39 Q HA -0.123 4.272 4.340 0.091 0.000 0.201 39 Q C 2.050 178.046 176.000 -0.007 0.000 0.972 39 Q CA 1.107 56.909 55.803 -0.002 0.000 0.847 39 Q CB 0.060 28.797 28.738 -0.001 0.000 0.903 39 Q HN 0.102 nan 8.270 nan 0.000 0.433 40 K N 0.480 120.875 120.400 -0.009 0.000 2.097 40 K HA -0.157 4.218 4.320 0.091 0.000 0.206 40 K C 1.960 178.548 176.600 -0.020 0.000 1.049 40 K CA 0.951 57.230 56.287 -0.013 0.000 0.933 40 K CB 0.078 32.572 32.500 -0.011 0.000 0.717 40 K HN 0.172 nan 8.250 nan 0.000 0.442 41 E N 0.159 120.349 120.200 -0.018 0.000 2.072 41 E HA -0.124 4.281 4.350 0.091 0.000 0.191 41 E C 2.059 178.640 176.600 -0.033 0.000 0.985 41 E CA 1.291 57.677 56.400 -0.023 0.000 0.801 41 E CB -0.148 29.544 29.700 -0.013 0.000 0.750 41 E HN 0.289 nan 8.360 nan 0.000 0.452 42 T N 2.041 116.583 114.554 -0.019 0.000 2.708 42 T HA -0.158 4.247 4.350 0.091 0.000 0.266 42 T C 1.940 176.617 174.700 -0.039 0.000 1.037 42 T CA 0.890 62.980 62.100 -0.016 0.000 1.146 42 T CB -0.326 68.545 68.868 0.004 0.000 0.865 42 T HN 0.026 nan 8.240 nan 0.000 0.435 43 L N 1.581 122.784 121.223 -0.033 0.000 2.042 43 L HA -0.071 4.323 4.340 0.091 0.000 0.210 43 L C 2.354 179.181 176.870 -0.071 0.000 1.076 43 L CA 1.917 56.734 54.840 -0.039 0.000 0.749 43 L CB -0.614 41.430 42.059 -0.024 0.000 0.893 43 L HN 0.143 nan 8.230 nan 0.000 0.432 44 K N -0.219 120.136 120.400 -0.075 0.000 2.009 44 K HA -0.234 4.141 4.320 0.091 0.000 0.210 44 K C 2.077 178.566 176.600 -0.185 0.000 1.049 44 K CA 1.978 58.207 56.287 -0.097 0.000 0.929 44 K CB -0.210 32.247 32.500 -0.072 0.000 0.714 44 K HN 0.279 nan 8.250 nan 0.000 0.440 45 K N -0.033 120.222 120.400 -0.243 0.000 2.032 45 K HA -0.163 4.211 4.320 0.091 0.000 0.209 45 K C 2.087 178.181 176.600 -0.842 0.000 1.048 45 K CA 1.682 57.647 56.287 -0.537 0.000 0.927 45 K CB -0.280 32.002 32.500 -0.362 0.000 0.712 45 K HN 0.063 nan 8.250 nan 0.000 0.441 46 L N 1.614 122.611 121.223 -0.376 0.000 2.131 46 L HA -0.175 4.219 4.340 0.091 0.000 0.210 46 L C 2.044 178.841 176.870 -0.122 0.000 1.092 46 L CA 1.697 56.442 54.840 -0.159 0.000 0.759 46 L CB -0.337 41.710 42.059 -0.021 0.000 0.903 46 L HN 0.079 nan 8.230 nan 0.000 0.435 47 K N -0.944 119.379 120.400 -0.128 0.000 2.057 47 K HA -0.175 4.200 4.320 0.091 0.000 0.206 47 K C 2.024 178.589 176.600 -0.059 0.000 1.050 47 K CA 1.201 57.454 56.287 -0.058 0.000 0.935 47 K CB -0.380 32.094 32.500 -0.042 0.000 0.715 47 K HN 0.118 nan 8.250 nan 0.000 0.439 48 L N 0.369 121.495 121.223 -0.162 0.000 2.012 48 L HA -0.218 4.176 4.340 0.091 0.000 0.210 48 L C 1.958 178.836 176.870 0.012 0.000 1.073 48 L CA 1.754 56.523 54.840 -0.120 0.000 0.748 48 L CB -0.451 41.477 42.059 -0.217 0.000 0.891 48 L HN 0.139 nan 8.230 nan 0.000 0.431 49 Y N -0.676 119.643 120.300 0.031 0.000 2.293 49 Y HA -0.179 4.425 4.550 0.090 0.000 0.291 49 Y C 2.762 178.684 175.900 0.036 0.000 1.137 49 Y CA 1.207 59.330 58.100 0.039 0.000 1.202 49 Y CB -1.175 37.302 38.460 0.027 0.000 0.990 49 Y HN 0.356 nan 8.280 nan 0.000 0.537 50 Q N 1.118 120.994 119.800 0.126 0.000 2.079 50 Q HA -0.156 4.239 4.340 0.091 0.000 0.200 50 Q C 2.182 178.183 176.000 0.002 0.000 0.974 50 Q CA 1.755 57.550 55.803 -0.013 0.000 0.840 50 Q CB -0.139 28.572 28.738 -0.044 0.000 0.898 50 Q HN 0.216 nan 8.270 nan 0.000 0.430 51 K N 0.643 121.125 120.400 0.136 0.000 2.097 51 K HA -0.153 4.222 4.320 0.091 0.000 0.206 51 K C 1.879 178.577 176.600 0.163 0.000 1.049 51 K CA 1.807 58.225 56.287 0.218 0.000 0.933 51 K CB -0.290 32.296 32.500 0.144 0.000 0.717 51 K HN 0.380 nan 8.250 nan 0.000 0.442 52 E N -1.094 119.184 120.200 0.131 0.000 2.077 52 E HA -0.233 4.172 4.350 0.091 0.000 0.193 52 E C 1.833 178.512 176.600 0.131 0.000 0.989 52 E CA 1.174 57.629 56.400 0.092 0.000 0.800 52 E CB -0.276 29.516 29.700 0.153 0.000 0.746 52 E HN 0.480 nan 8.360 nan 0.000 0.452 53 Y N -0.082 120.249 120.300 0.051 0.000 2.128 53 Y HA -0.314 4.287 4.550 0.086 0.000 0.284 53 Y C 1.833 177.762 175.900 0.048 0.000 1.154 53 Y CA 1.990 60.105 58.100 0.025 0.000 1.149 53 Y CB -0.317 38.044 38.460 -0.166 0.000 0.976 53 Y HN 0.127 nan 8.280 nan 0.000 0.505 54 Y N 0.615 121.061 120.300 0.245 0.000 2.293 54 Y HA -0.209 4.393 4.550 0.087 0.000 0.291 54 Y C 2.275 178.189 175.900 0.023 0.000 1.137 54 Y CA 1.243 59.430 58.100 0.144 0.000 1.202 54 Y CB -0.885 37.663 38.460 0.146 0.000 0.990 54 Y HN 0.215 nan 8.280 nan 0.000 0.537 55 D N -1.020 119.448 120.400 0.113 0.000 2.092 55 D HA -0.214 4.481 4.640 0.091 0.000 0.193 55 D C 2.031 178.286 176.300 -0.076 0.000 0.994 55 D CA 1.638 55.608 54.000 -0.049 0.000 0.828 55 D CB -0.625 40.053 40.800 -0.205 0.000 0.963 55 D HN 0.292 nan 8.370 nan 0.000 0.450 56 Y N 1.100 121.377 120.300 -0.038 0.000 2.200 56 Y HA -0.076 4.528 4.550 0.090 0.000 0.290 56 Y C 2.443 178.305 175.900 -0.063 0.000 1.137 56 Y CA 0.911 58.965 58.100 -0.075 0.000 1.163 56 Y CB -0.440 37.923 38.460 -0.161 0.000 0.988 56 Y HN 0.057 nan 8.280 nan 0.000 0.518 57 E N -0.515 119.678 120.200 -0.011 0.000 2.153 57 E HA -0.186 4.218 4.350 0.091 0.000 0.194 57 E C 2.278 179.013 176.600 0.224 0.000 0.988 57 E CA 1.240 57.673 56.400 0.056 0.000 0.811 57 E CB -0.057 29.650 29.700 0.011 0.000 0.746 57 E HN 0.313 nan 8.360 nan 0.000 0.466 58 S N 0.332 116.134 115.700 0.170 0.000 2.348 58 S HA -0.155 4.369 4.470 0.091 0.000 0.221 58 S C 1.757 176.455 174.600 0.164 0.000 1.033 58 S CA 1.356 59.640 58.200 0.141 0.000 1.010 58 S CB -0.080 63.163 63.200 0.073 0.000 0.891 58 S HN 0.225 nan 8.310 nan 0.000 0.442 59 K N -0.026 120.473 120.400 0.165 0.000 2.097 59 K HA -0.101 4.274 4.320 0.091 0.000 0.206 59 K C 1.848 178.607 176.600 0.265 0.000 1.049 59 K CA 1.436 57.845 56.287 0.203 0.000 0.933 59 K CB -0.311 32.302 32.500 0.188 0.000 0.717 59 K HN 0.358 nan 8.250 nan 0.000 0.442 60 F N 2.596 122.623 119.950 0.129 0.000 2.069 60 F HA -0.217 4.357 4.527 0.078 0.000 0.298 60 F C 2.054 177.926 175.800 0.120 0.000 1.113 60 F CA 1.587 59.649 58.000 0.104 0.000 1.214 60 F CB -0.037 38.998 39.000 0.058 0.000 0.978 60 F HN -0.026 nan 8.300 nan 0.000 0.474 61 E N -0.532 119.676 120.200 0.014 0.000 2.110 61 E HA -0.274 4.131 4.350 0.091 0.000 0.193 61 E C 2.077 178.663 176.600 -0.022 0.000 0.988 61 E CA 1.574 57.929 56.400 -0.075 0.000 0.804 61 E CB -1.061 28.700 29.700 0.103 0.000 0.745 61 E HN 0.648 nan 8.360 nan 0.000 0.458 62 Y N 2.081 122.356 120.300 -0.042 0.000 2.145 62 Y HA -0.162 4.442 4.550 0.091 0.000 0.286 62 Y C 2.062 177.973 175.900 0.018 0.000 1.145 62 Y CA 1.825 59.925 58.100 -0.001 0.000 1.148 62 Y CB -0.027 38.434 38.460 0.002 0.000 0.981 62 Y HN -0.002 nan 8.280 nan 0.000 0.507 63 E N -0.303 119.867 120.200 -0.051 0.000 2.150 63 E HA -0.188 4.217 4.350 0.091 0.000 0.193 63 E C 2.025 178.498 176.600 -0.213 0.000 0.985 63 E CA 1.055 57.373 56.400 -0.137 0.000 0.814 63 E CB -0.251 29.454 29.700 0.009 0.000 0.752 63 E HN 0.440 nan 8.360 nan 0.000 0.466 64 L N 0.393 121.421 121.223 -0.324 0.000 2.027 64 L HA -0.133 4.261 4.340 0.091 0.000 0.206 64 L C 2.085 178.848 176.870 -0.179 0.000 1.074 64 L CA 1.483 56.122 54.840 -0.334 0.000 0.745 64 L CB -0.531 41.175 42.059 -0.589 0.000 0.898 64 L HN 0.035 nan 8.230 nan 0.000 0.433 65 F N -0.334 119.449 119.950 -0.278 0.000 2.126 65 F HA -0.248 4.330 4.527 0.085 0.000 0.299 65 F C 2.145 177.794 175.800 -0.251 0.000 1.096 65 F CA 1.815 59.667 58.000 -0.246 0.000 1.255 65 F CB -0.275 38.591 39.000 -0.224 0.000 0.997 65 F HN 0.045 nan 8.300 nan 0.000 0.479 66 L N -0.612 120.477 121.223 -0.224 0.000 2.042 66 L HA -0.236 4.158 4.340 0.091 0.000 0.210 66 L C 2.414 179.164 176.870 -0.201 0.000 1.076 66 L CA 1.054 55.738 54.840 -0.260 0.000 0.749 66 L CB -0.706 41.179 42.059 -0.289 0.000 0.893 66 L HN 0.276 nan 8.230 nan 0.000 0.432 67 L N -0.242 120.895 121.223 -0.145 0.000 2.027 67 L HA -0.172 4.223 4.340 0.091 0.000 0.206 67 L C 2.749 179.625 176.870 0.011 0.000 1.074 67 L CA 1.643 56.469 54.840 -0.023 0.000 0.745 67 L CB -0.424 41.626 42.059 -0.015 0.000 0.898 67 L HN 0.079 nan 8.230 nan 0.000 0.433 68 R N -1.157 119.273 120.500 -0.115 0.000 2.073 68 R HA -0.148 4.247 4.340 0.091 0.000 0.234 68 R C 2.212 178.438 176.300 -0.124 0.000 1.134 68 R CA 1.325 57.364 56.100 -0.102 0.000 0.952 68 R CB -0.476 29.703 30.300 -0.201 0.000 0.850 68 R HN 0.448 nan 8.270 nan 0.000 0.433 69 Q N 1.000 120.593 119.800 -0.345 0.000 2.061 69 Q HA -0.187 4.208 4.340 0.091 0.000 0.204 69 Q C 2.003 177.929 176.000 -0.122 0.000 0.984 69 Q CA 1.398 57.032 55.803 -0.282 0.000 0.846 69 Q CB -0.306 28.153 28.738 -0.466 0.000 0.902 69 Q HN 0.315 nan 8.270 nan 0.000 0.421 70 K N -0.137 120.165 120.400 -0.163 0.000 2.044 70 K HA -0.199 4.175 4.320 0.091 0.000 0.210 70 K C 1.862 178.232 176.600 -0.384 0.000 1.049 70 K CA 1.481 57.622 56.287 -0.243 0.000 0.927 70 K CB -0.154 32.187 32.500 -0.265 0.000 0.713 70 K HN 0.159 nan 8.250 nan 0.000 0.443 71 Y N -0.626 119.521 120.300 -0.254 0.000 2.395 71 Y HA -0.103 4.504 4.550 0.094 0.000 0.293 71 Y C 2.312 177.781 175.900 -0.719 0.000 1.123 71 Y CA 1.408 59.192 58.100 -0.528 0.000 1.227 71 Y CB -0.280 37.894 38.460 -0.476 0.000 1.012 71 Y HN 0.352 nan 8.280 nan 0.000 0.552 72 H N 0.133 119.098 119.070 -0.176 0.000 2.321 72 H HA -0.155 4.455 4.556 0.090 0.000 0.300 72 H C 1.562 176.862 175.328 -0.046 0.000 1.087 72 H CA 2.225 58.296 56.048 0.037 0.000 1.319 72 H CB -0.053 29.836 29.762 0.211 0.000 1.379 72 H HN 0.104 nan 8.280 nan 0.000 0.501 73 D N -0.195 120.159 120.400 -0.076 0.000 2.224 73 D HA -0.083 4.612 4.640 0.091 0.000 0.205 73 D C 2.194 178.361 176.300 -0.222 0.000 0.965 73 D CA 0.620 54.543 54.000 -0.128 0.000 0.852 73 D CB -0.028 40.731 40.800 -0.068 0.000 0.947 73 D HN 0.423 nan 8.370 nan 0.000 0.494 74 L N -0.290 120.727 121.223 -0.344 0.000 2.240 74 L HA -0.134 4.261 4.340 0.091 0.000 0.211 74 L C 1.910 178.613 176.870 -0.277 0.000 1.106 74 L CA 0.619 55.251 54.840 -0.347 0.000 0.793 74 L CB -0.188 41.591 42.059 -0.467 0.000 0.927 74 L HN 0.058 nan 8.230 nan 0.000 0.446 75 Y N -0.144 120.004 120.300 -0.253 0.000 2.337 75 Y HA 0.020 4.622 4.550 0.088 0.000 0.293 75 Y C 2.520 177.986 175.900 -0.725 0.000 1.123 75 Y CA 0.276 58.065 58.100 -0.518 0.000 1.201 75 Y CB -1.476 36.667 38.460 -0.527 0.000 1.011 75 Y HN 0.066 nan 8.280 nan 0.000 0.545 76 G N 1.463 110.088 108.800 -0.293 0.000 2.599 76 G HA2 -0.285 3.730 3.960 0.091 0.000 0.219 76 G HA3 -0.285 3.730 3.960 0.091 0.000 0.219 76 G C -0.507 174.322 174.900 -0.119 0.000 1.193 76 G CA 1.289 46.292 45.100 -0.162 0.000 0.778 76 G HN 0.298 nan 8.290 nan 0.000 0.589 77 P HA 0.000 nan 4.420 nan 0.000 0.218 77 P C 1.913 179.161 177.300 -0.087 0.000 1.149 77 P CA 0.700 63.749 63.100 -0.084 0.000 0.817 77 P CB -0.075 31.576 31.700 -0.082 0.000 0.785 78 I N -2.286 118.190 120.570 -0.157 0.000 2.226 78 I HA -0.273 3.952 4.170 0.091 0.000 0.245 78 I C 2.162 178.247 176.117 -0.052 0.000 1.100 78 I CA 1.480 62.697 61.300 -0.140 0.000 1.374 78 I CB -0.806 37.076 38.000 -0.197 0.000 1.057 78 I HN -0.073 nan 8.210 nan 0.000 0.413 79 Y N 1.038 121.334 120.300 -0.007 0.000 2.181 79 Y HA -0.241 4.362 4.550 0.089 0.000 0.288 79 Y C 2.390 178.277 175.900 -0.023 0.000 1.146 79 Y CA 0.739 58.834 58.100 -0.007 0.000 1.164 79 Y CB -1.144 37.303 38.460 -0.022 0.000 0.982 79 Y HN 0.211 nan 8.280 nan 0.000 0.515 80 D N 0.122 120.584 120.400 0.103 0.000 2.097 80 D HA -0.142 4.553 4.640 0.091 0.000 0.195 80 D C 2.030 178.331 176.300 0.002 0.000 0.989 80 D CA 1.332 55.348 54.000 0.026 0.000 0.827 80 D CB -0.200 40.598 40.800 -0.003 0.000 0.966 80 D HN 0.310 nan 8.370 nan 0.000 0.456 81 K N 0.399 120.795 120.400 -0.008 0.000 2.057 81 K HA -0.107 4.268 4.320 0.091 0.000 0.207 81 K C 2.206 178.782 176.600 -0.041 0.000 1.049 81 K CA 0.625 56.895 56.287 -0.029 0.000 0.931 81 K CB -0.005 32.473 32.500 -0.037 0.000 0.714 81 K HN 0.027 nan 8.250 nan 0.000 0.440 82 R N 1.619 122.105 120.500 -0.023 0.000 2.080 82 R HA -0.168 4.227 4.340 0.091 0.000 0.236 82 R C 2.322 178.572 176.300 -0.082 0.000 1.137 82 R CA 1.555 57.614 56.100 -0.070 0.000 0.943 82 R CB -0.234 30.061 30.300 -0.008 0.000 0.846 82 R HN 0.096 nan 8.270 nan 0.000 0.431 83 R N 0.396 120.898 120.500 0.004 0.000 2.083 83 R HA -0.211 4.184 4.340 0.091 0.000 0.237 83 R C 2.164 178.443 176.300 -0.034 0.000 1.137 83 R CA 2.158 58.264 56.100 0.011 0.000 0.951 83 R CB -0.319 29.981 30.300 0.000 0.000 0.851 83 R HN 0.247 nan 8.270 nan 0.000 0.434 84 E N 0.416 120.591 120.200 -0.042 0.000 2.085 84 E HA -0.166 4.239 4.350 0.091 0.000 0.194 84 E C 1.644 178.207 176.600 -0.062 0.000 0.994 84 E CA 1.973 58.346 56.400 -0.045 0.000 0.801 84 E CB -0.292 29.384 29.700 -0.040 0.000 0.743 84 E HN 0.437 nan 8.360 nan 0.000 0.453 85 A N 0.166 122.933 122.820 -0.089 0.000 1.930 85 A HA -0.055 4.320 4.320 0.091 0.000 0.217 85 A C 2.343 179.840 177.584 -0.145 0.000 1.175 85 A CA 1.276 53.244 52.037 -0.116 0.000 0.627 85 A CB -0.570 18.345 19.000 -0.142 0.000 0.815 85 A HN 0.344 nan 8.150 nan 0.000 0.443 86 L N -1.006 120.111 121.223 -0.176 0.000 2.072 86 L HA -0.095 4.300 4.340 0.091 0.000 0.205 86 L C 2.331 179.151 176.870 -0.083 0.000 1.079 86 L CA 0.965 55.685 54.840 -0.200 0.000 0.752 86 L CB -0.215 41.688 42.059 -0.260 0.000 0.906 86 L HN 0.264 nan 8.230 nan 0.000 0.436 87 V N -1.485 118.406 119.914 -0.039 0.000 2.581 87 V HA 0.383 4.558 4.120 0.091 0.000 0.240 87 V C 0.939 177.030 176.094 -0.005 0.000 1.054 87 V CA 0.754 63.056 62.300 0.002 0.000 1.076 87 V CB 0.033 31.870 31.823 0.024 0.000 0.748 87 V HN 0.580 nan 8.190 nan 0.000 0.474 93 K N 0.021 120.487 120.400 0.110 0.000 2.911 93 K HA 0.350 4.724 4.320 0.091 0.000 0.239 93 K C -0.785 175.954 176.600 0.232 0.000 1.090 93 K CA 0.399 56.789 56.287 0.173 0.000 1.225 93 K CB -0.362 32.224 32.500 0.144 0.000 1.087 93 K HN 0.469 nan 8.250 nan 0.000 0.464 94 I N -1.687 118.971 120.570 0.146 0.000 3.006 94 I HA 0.268 4.492 4.170 0.091 0.000 0.306 94 I C -0.572 175.587 176.117 0.070 0.000 1.250 94 I CA -0.670 60.630 61.300 0.001 0.000 0.996 94 I CB 1.861 39.806 38.000 -0.092 0.000 1.261 94 I HN 0.055 nan 8.210 nan 0.000 0.442 95 G N 2.195 111.018 108.800 0.039 0.000 2.467 95 G HA2 0.462 4.476 3.960 0.091 0.000 0.257 95 G HA3 0.462 4.476 3.960 0.091 0.000 0.257 95 G C 0.094 175.069 174.900 0.126 0.000 1.227 95 G CA 0.416 45.606 45.100 0.149 0.000 0.835 95 G HN 1.476 nan 8.290 nan 0.000 0.556 96 T N 0.204 114.851 114.554 0.155 0.000 3.290 96 T HA -0.157 4.247 4.350 0.091 0.000 0.422 96 T C -0.747 173.974 174.700 0.035 0.000 0.771 96 T CA 0.519 62.677 62.100 0.097 0.000 2.100 96 T CB -1.083 67.855 68.868 0.117 0.000 1.676 96 T HN 0.515 nan 8.240 nan 0.000 0.613 97 P HA -0.050 nan 4.420 nan 0.000 0.222 97 P C 1.254 178.549 177.300 -0.009 0.000 1.147 97 P CA 0.811 63.919 63.100 0.013 0.000 0.790 97 P CB 0.065 31.778 31.700 0.021 0.000 0.780 98 N N -0.531 118.149 118.700 -0.033 0.000 2.457 98 N HA -0.006 4.788 4.740 0.091 0.000 0.180 98 N C 0.445 175.907 175.510 -0.080 0.000 1.050 98 N CA 0.567 53.582 53.050 -0.058 0.000 0.906 98 N CB -0.067 38.373 38.487 -0.080 0.000 0.968 98 N HN 0.173 nan 8.380 nan 0.000 0.445 99 L N 0.606 121.777 121.223 -0.085 0.000 2.490 99 L HA 0.397 4.792 4.340 0.091 0.000 0.261 99 L C -2.753 174.119 176.870 0.003 0.000 1.232 99 L CA -1.625 53.164 54.840 -0.085 0.000 0.892 99 L CB 1.609 43.522 42.059 -0.243 0.000 1.085 99 L HN -0.250 nan 8.230 nan 0.000 0.491 100 P HA 0.107 nan 4.420 nan 0.000 0.265 100 P C -0.147 177.231 177.300 0.130 0.000 1.187 100 P CA 0.560 63.702 63.100 0.070 0.000 0.766 100 P CB 0.305 32.036 31.700 0.051 0.000 0.820 101 E N -0.388 119.890 120.200 0.129 0.000 2.791 101 E HA -0.310 4.095 4.350 0.091 0.000 0.271 101 E C 0.409 177.130 176.600 0.202 0.000 1.044 101 E CA 0.016 56.506 56.400 0.150 0.000 0.814 101 E CB -2.159 27.607 29.700 0.111 0.000 1.400 101 E HN 0.457 nan 8.360 nan 0.000 0.423 102 F N -0.372 119.592 119.950 0.025 0.000 2.095 102 F HA -0.159 4.423 4.527 0.091 0.000 0.298 102 F C 1.850 177.597 175.800 -0.089 0.000 1.104 102 F CA 2.122 60.040 58.000 -0.137 0.000 1.232 102 F CB -0.179 38.510 39.000 -0.518 0.000 0.987 102 F HN 0.144 nan 8.300 nan 0.000 0.475 103 W N -0.391 120.894 121.300 -0.025 0.000 2.453 103 W HA -0.018 4.695 4.660 0.088 0.000 0.289 103 W C 2.164 178.591 176.519 -0.153 0.000 1.215 103 W CA 0.486 57.740 57.345 -0.151 0.000 1.297 103 W CB -0.764 28.704 29.460 0.015 0.000 1.113 103 W HN 0.067 nan 8.180 nan 0.000 0.551 104 L N 1.453 122.760 121.223 0.141 0.000 1.990 104 L HA -0.223 4.172 4.340 0.091 0.000 0.213 104 L C 2.250 179.094 176.870 -0.043 0.000 1.072 104 L CA 2.022 56.883 54.840 0.035 0.000 0.755 104 L CB -0.829 41.269 42.059 0.065 0.000 0.889 104 L HN -0.042 nan 8.230 nan 0.000 0.432 105 R N -0.746 119.726 120.500 -0.047 0.000 2.092 105 R HA -0.028 4.367 4.340 0.091 0.000 0.231 105 R C 2.251 178.466 176.300 -0.142 0.000 1.119 105 R CA 1.076 57.113 56.100 -0.104 0.000 0.970 105 R CB -0.592 29.629 30.300 -0.131 0.000 0.864 105 R HN 0.553 nan 8.270 nan 0.000 0.440 106 A N 1.312 124.015 122.820 -0.195 0.000 1.877 106 A HA -0.126 4.248 4.320 0.091 0.000 0.216 106 A C 2.152 179.639 177.584 -0.162 0.000 1.186 106 A CA 1.162 53.090 52.037 -0.181 0.000 0.620 106 A CB -0.500 18.270 19.000 -0.382 0.000 0.822 106 A HN 0.158 nan 8.150 nan 0.000 0.443 107 L N -1.245 119.885 121.223 -0.155 0.000 2.056 107 L HA -0.139 4.256 4.340 0.091 0.000 0.207 107 L C 2.817 179.562 176.870 -0.208 0.000 1.078 107 L CA 1.056 55.770 54.840 -0.210 0.000 0.749 107 L CB -0.469 41.452 42.059 -0.229 0.000 0.901 107 L HN 0.258 nan 8.230 nan 0.000 0.433 108 R N 0.282 120.685 120.500 -0.161 0.000 2.120 108 R HA -0.095 4.299 4.340 0.091 0.000 0.234 108 R C 1.492 177.722 176.300 -0.117 0.000 1.123 108 R CA 0.975 56.992 56.100 -0.138 0.000 0.975 108 R CB -0.505 29.729 30.300 -0.109 0.000 0.866 108 R HN 0.424 nan 8.270 nan 0.000 0.446 109 N N 0.737 119.385 118.700 -0.087 0.000 2.398 109 N HA -0.062 4.733 4.740 0.091 0.000 0.188 109 N C 0.080 175.625 175.510 0.060 0.000 1.122 109 N CA 0.169 53.213 53.050 -0.009 0.000 0.866 109 N CB -0.035 38.471 38.487 0.031 0.000 0.970 109 N HN 0.165 nan 8.380 nan 0.000 0.462 110 N N 1.213 119.854 118.700 -0.098 0.000 2.426 110 N HA 0.107 4.902 4.740 0.091 0.000 0.275 110 N C 0.325 175.746 175.510 -0.148 0.000 1.019 110 N CA -0.244 52.713 53.050 -0.155 0.000 0.941 110 N CB 0.858 39.064 38.487 -0.468 0.000 1.123 110 N HN -0.119 nan 8.380 nan 0.000 0.486 111 N N 2.051 120.694 118.700 -0.095 0.000 2.043 111 N HA -0.130 4.665 4.740 0.091 0.000 0.193 111 N C 1.287 176.634 175.510 -0.273 0.000 1.037 111 N CA 1.752 54.694 53.050 -0.180 0.000 0.851 111 N CB -0.589 37.864 38.487 -0.057 0.000 1.027 111 N HN 0.566 nan 8.380 nan 0.000 0.422 112 T N 0.686 115.199 114.554 -0.067 0.000 2.746 112 T HA -0.029 4.375 4.350 0.091 0.000 0.267 112 T C 2.081 176.798 174.700 0.027 0.000 1.039 112 T CA 1.018 63.159 62.100 0.069 0.000 1.142 112 T CB -0.290 68.611 68.868 0.056 0.000 0.866 112 T HN 0.008 nan 8.240 nan 0.000 0.444 113 V N 2.149 122.012 119.914 -0.085 0.000 2.535 113 V HA -0.105 4.069 4.120 0.091 0.000 0.246 113 V C 2.774 178.794 176.094 -0.125 0.000 1.045 113 V CA 1.557 63.797 62.300 -0.100 0.000 1.058 113 V CB -0.892 30.821 31.823 -0.184 0.000 0.689 113 V HN 0.607 nan 8.190 nan 0.000 0.461 114 S N -0.270 115.314 115.700 -0.193 0.000 2.400 114 S HA -0.306 4.219 4.470 0.091 0.000 0.232 114 S C 1.876 176.403 174.600 -0.122 0.000 1.025 114 S CA 1.625 59.710 58.200 -0.192 0.000 0.993 114 S CB -0.752 62.312 63.200 -0.228 0.000 0.808 114 S HN 0.669 nan 8.310 nan 0.000 0.478 115 H N 1.550 120.613 119.070 -0.011 0.000 2.387 115 H HA -0.022 4.587 4.556 0.088 0.000 0.299 115 H C 2.330 177.681 175.328 0.039 0.000 1.099 115 H CA 1.823 57.881 56.048 0.016 0.000 1.315 115 H CB -0.553 29.226 29.762 0.027 0.000 1.380 115 H HN 0.598 nan 8.280 nan 0.000 0.513 116 V N -1.390 118.624 119.914 0.166 0.000 3.647 116 V HA 0.219 4.394 4.120 0.091 0.000 0.279 116 V C 0.925 177.111 176.094 0.154 0.000 1.314 116 V CA 0.105 62.515 62.300 0.182 0.000 1.125 116 V CB -0.379 31.590 31.823 0.243 0.000 0.907 116 V HN 0.011 nan 8.190 nan 0.000 0.434 117 I N 2.079 122.670 120.570 0.034 0.000 2.321 117 I HA 0.497 4.721 4.170 0.091 0.000 0.291 117 I C -0.012 176.076 176.117 -0.047 0.000 0.998 117 I CA -0.292 60.983 61.300 -0.042 0.000 1.227 117 I CB 1.272 39.163 38.000 -0.182 0.000 1.368 117 I HN 0.152 nan 8.210 nan 0.000 0.466 118 E N 4.035 124.175 120.200 -0.099 0.000 2.239 118 E HA 0.204 4.608 4.350 0.091 0.000 0.261 118 E C 0.095 176.538 176.600 -0.262 0.000 1.016 118 E CA -0.561 55.703 56.400 -0.227 0.000 0.882 118 E CB 0.964 30.369 29.700 -0.491 0.000 1.190 118 E HN 0.474 nan 8.360 nan 0.000 0.415 119 D N 0.518 120.809 120.400 -0.181 0.000 2.127 119 D HA -0.226 4.469 4.640 0.091 0.000 0.190 119 D C 1.692 177.969 176.300 -0.039 0.000 1.000 119 D CA 1.957 55.923 54.000 -0.057 0.000 0.839 119 D CB -0.161 40.667 40.800 0.047 0.000 0.955 119 D HN 0.561 nan 8.370 nan 0.000 0.446 120 H N -0.082 119.043 119.070 0.092 0.000 2.456 120 H HA -0.058 4.553 4.556 0.091 0.000 0.296 120 H C 0.963 176.347 175.328 0.093 0.000 1.079 120 H CA 1.235 57.337 56.048 0.089 0.000 1.322 120 H CB -0.291 29.516 29.762 0.076 0.000 1.388 120 H HN 0.178 nan 8.280 nan 0.000 0.538 121 D N 1.560 121.927 120.400 -0.056 0.000 2.144 121 D HA -0.121 4.574 4.640 0.091 0.000 0.199 121 D C 2.023 178.436 176.300 0.189 0.000 0.984 121 D CA 0.939 55.068 54.000 0.214 0.000 0.834 121 D CB -0.146 40.778 40.800 0.207 0.000 0.955 121 D HN 0.615 nan 8.370 nan 0.000 0.465 122 E N 0.787 121.036 120.200 0.082 0.000 2.118 122 E HA -0.207 4.197 4.350 0.091 0.000 0.195 122 E C 1.952 178.631 176.600 0.132 0.000 0.992 122 E CA 1.090 57.545 56.400 0.090 0.000 0.804 122 E CB -0.194 29.536 29.700 0.050 0.000 0.741 122 E HN 0.576 nan 8.360 nan 0.000 0.458 123 E N 0.834 121.108 120.200 0.123 0.000 2.418 123 E HA -0.123 4.282 4.350 0.091 0.000 0.197 123 E C 1.822 178.522 176.600 0.167 0.000 1.026 123 E CA 0.627 57.142 56.400 0.190 0.000 0.862 123 E CB -0.097 29.766 29.700 0.271 0.000 0.799 123 E HN 0.359 nan 8.360 nan 0.000 0.518 124 I N 0.471 121.005 120.570 -0.061 0.000 2.628 124 I HA -0.088 4.137 4.170 0.091 0.000 0.255 124 I C 2.258 178.659 176.117 0.474 0.000 1.119 124 I CA 0.339 61.589 61.300 -0.084 0.000 1.448 124 I CB -0.142 37.580 38.000 -0.463 0.000 1.133 124 I HN 0.074 nan 8.210 nan 0.000 0.438 125 L N 1.306 122.813 121.223 0.472 0.000 2.362 125 L HA -0.093 4.301 4.340 0.091 0.000 0.219 125 L C 2.554 179.639 176.870 0.359 0.000 1.134 125 L CA 0.575 55.711 54.840 0.493 0.000 0.807 125 L CB -0.510 41.716 42.059 0.278 0.000 0.927 125 L HN 0.233 nan 8.230 nan 0.000 0.447 126 V N -4.464 115.614 119.914 0.273 0.000 2.759 126 V HA -0.257 3.918 4.120 0.091 0.000 0.256 126 V C 1.782 177.917 176.094 0.069 0.000 1.080 126 V CA 1.281 63.655 62.300 0.123 0.000 1.101 126 V CB -1.224 30.598 31.823 -0.001 0.000 0.698 126 V HN 0.333 nan 8.190 nan 0.000 0.477 127 Y N -0.226 120.263 120.300 0.315 0.000 2.490 127 Y HA 0.433 5.038 4.550 0.090 0.000 0.281 127 Y C 1.134 177.228 175.900 0.324 0.000 1.174 127 Y CA -0.688 57.616 58.100 0.339 0.000 1.295 127 Y CB 0.144 38.826 38.460 0.371 0.000 1.062 127 Y HN 0.219 nan 8.280 nan 0.000 0.522 128 L N 1.576 122.983 121.223 0.307 0.000 2.477 128 L HA 0.001 4.395 4.340 0.091 0.000 0.272 128 L C 0.751 177.698 176.870 0.128 0.000 1.157 128 L CA 0.367 55.150 54.840 -0.094 0.000 0.889 128 L CB 0.236 42.226 42.059 -0.116 0.000 1.158 128 L HN 0.152 nan 8.230 nan 0.000 0.473 129 N N 1.913 120.641 118.700 0.047 0.000 2.387 129 N HA 0.045 4.840 4.740 0.091 0.000 0.176 129 N C -0.456 175.145 175.510 0.152 0.000 1.022 129 N CA 0.399 53.547 53.050 0.164 0.000 0.883 129 N CB 0.257 38.824 38.487 0.134 0.000 1.019 129 N HN 0.626 nan 8.380 nan 0.000 0.435 130 D N -0.934 119.344 120.400 -0.205 0.000 2.706 130 D HA 0.385 5.079 4.640 0.091 0.000 0.225 130 D C -1.460 174.429 176.300 -0.685 0.000 1.241 130 D CA -0.428 53.313 54.000 -0.431 0.000 0.784 130 D CB 1.757 42.420 40.800 -0.228 0.000 1.521 130 D HN -0.159 nan 8.370 nan 0.000 0.461 131 I N 2.765 122.657 120.570 -1.130 0.000 2.406 131 I HA 0.512 4.736 4.170 0.091 0.000 0.290 131 I C 0.233 176.012 176.117 -0.564 0.000 0.999 131 I CA -0.794 59.974 61.300 -0.887 0.000 1.124 131 I CB 1.474 38.815 38.000 -1.098 0.000 1.289 131 I HN 0.014 nan 8.210 nan 0.000 0.441 132 R N 3.588 123.881 120.500 -0.345 0.000 2.892 132 R HA 0.691 5.086 4.340 0.091 0.000 0.265 132 R C -1.456 174.715 176.300 -0.215 0.000 1.025 132 R CA -0.677 55.287 56.100 -0.227 0.000 0.982 132 R CB 2.418 32.730 30.300 0.021 0.000 1.185 132 R HN 0.645 nan 8.270 nan 0.000 0.484 133 C N 1.116 120.309 119.300 -0.179 0.000 2.482 133 C HA 0.580 5.095 4.460 0.091 0.000 0.317 133 C C -1.388 173.575 174.990 -0.045 0.000 1.197 133 C CA -0.321 58.621 59.018 -0.127 0.000 1.432 133 C CB 1.081 28.677 27.740 -0.240 0.000 2.062 133 C HN 0.698 nan 8.230 nan 0.000 0.471 134 D N 2.319 122.690 120.400 -0.048 0.000 2.581 134 D HA 0.425 5.119 4.640 0.091 0.000 0.232 134 D C -1.146 175.059 176.300 -0.159 0.000 1.143 134 D CA -0.069 53.893 54.000 -0.065 0.000 0.881 134 D CB 1.640 42.484 40.800 0.073 0.000 1.500 134 D HN 0.493 nan 8.370 nan 0.000 0.458 146 F N -1.332 118.686 119.950 0.114 0.000 2.643 146 F HA 0.872 5.451 4.527 0.085 0.000 0.314 146 F C -1.107 174.708 175.800 0.025 0.000 1.096 146 F CA -1.509 56.530 58.000 0.065 0.000 0.953 146 F CB 2.007 41.020 39.000 0.022 0.000 1.345 146 F HN 0.546 nan 8.300 nan 0.000 0.468 147 I N 3.054 123.735 120.570 0.183 0.000 2.436 147 I HA 0.478 4.703 4.170 0.091 0.000 0.289 147 I C -1.595 174.649 176.117 0.212 0.000 1.010 147 I CA -0.900 60.472 61.300 0.119 0.000 1.098 147 I CB 1.502 39.529 38.000 0.045 0.000 1.266 147 I HN 0.652 nan 8.210 nan 0.000 0.434 148 L N 6.946 128.328 121.223 0.265 0.000 2.276 148 L HA 0.416 4.810 4.340 0.091 0.000 0.286 148 L C -0.223 176.705 176.870 0.097 0.000 1.061 148 L CA -0.185 54.750 54.840 0.158 0.000 0.807 148 L CB 1.469 43.708 42.059 0.299 0.000 1.177 148 L HN 0.573 nan 8.230 nan 0.000 0.429 149 S N 3.507 119.140 115.700 -0.112 0.000 2.478 149 S HA 0.582 5.106 4.470 0.091 0.000 0.312 149 S C -0.707 173.681 174.600 -0.354 0.000 1.094 149 S CA -0.438 57.676 58.200 -0.144 0.000 1.081 149 S CB 0.779 63.860 63.200 -0.198 0.000 1.007 149 S HN 0.238 nan 8.310 nan 0.000 0.475 150 F N 2.611 122.481 119.950 -0.133 0.000 2.388 150 F HA 0.420 5.001 4.527 0.089 0.000 0.358 150 F C -0.348 175.288 175.800 -0.274 0.000 1.122 150 F CA -0.841 57.069 58.000 -0.150 0.000 1.056 150 F CB 0.669 39.729 39.000 0.099 0.000 1.155 150 F HN 0.499 nan 8.300 nan 0.000 0.461 151 Y N 3.083 123.311 120.300 -0.120 0.000 2.326 151 Y HA 0.470 5.074 4.550 0.090 0.000 0.337 151 Y C -0.551 175.265 175.900 -0.140 0.000 1.023 151 Y CA -0.696 57.383 58.100 -0.035 0.000 1.143 151 Y CB 0.835 39.262 38.460 -0.055 0.000 1.183 151 Y HN 0.401 nan 8.280 nan 0.000 0.485 152 F N 1.615 121.736 119.950 0.284 0.000 2.495 152 F HA 0.668 5.249 4.527 0.091 0.000 0.327 152 F C 0.402 176.342 175.800 0.233 0.000 1.103 152 F CA -1.129 57.039 58.000 0.279 0.000 0.949 152 F CB 1.332 40.514 39.000 0.304 0.000 1.142 152 F HN 0.558 nan 8.300 nan 0.000 0.457 153 A N 1.662 124.735 122.820 0.421 0.000 2.425 153 A HA 0.353 4.728 4.320 0.091 0.000 0.242 153 A C 0.238 177.993 177.584 0.286 0.000 1.077 153 A CA -0.393 51.845 52.037 0.336 0.000 0.781 153 A CB -0.220 18.990 19.000 0.350 0.000 1.020 153 A HN 0.750 nan 8.150 nan 0.000 0.494 154 T N 2.209 116.877 114.554 0.189 0.000 2.849 154 T HA 0.273 4.677 4.350 0.091 0.000 0.289 154 T C 0.189 174.875 174.700 -0.023 0.000 1.010 154 T CA 1.197 63.348 62.100 0.085 0.000 1.161 154 T CB -0.736 68.181 68.868 0.083 0.000 0.989 154 T HN 0.920 nan 8.240 nan 0.000 0.523 155 N N 2.154 120.705 118.700 -0.249 0.000 2.416 155 N HA 0.504 5.299 4.740 0.091 0.000 0.276 155 N C -2.667 172.596 175.510 -0.411 0.000 1.261 155 N CA -1.911 50.730 53.050 -0.681 0.000 0.790 155 N CB 1.382 39.185 38.487 -1.141 0.000 1.554 155 N HN 0.123 nan 8.380 nan 0.000 0.481 156 P HA 0.132 nan 4.420 nan 0.000 0.249 156 P C -0.122 176.981 177.300 -0.328 0.000 1.229 156 P CA 0.455 63.308 63.100 -0.412 0.000 0.788 156 P CB -0.061 31.329 31.700 -0.517 0.000 1.072 157 F N 0.355 120.186 119.950 -0.198 0.000 2.317 157 F HA 0.184 4.766 4.527 0.093 0.000 0.290 157 F C 1.321 177.065 175.800 -0.093 0.000 1.075 157 F CA 0.480 58.421 58.000 -0.099 0.000 1.380 157 F CB -0.258 38.593 39.000 -0.248 0.000 1.093 157 F HN -0.178 nan 8.300 nan 0.000 0.524 158 F N -2.721 117.105 119.950 -0.207 0.000 2.685 158 F HA 0.482 5.064 4.527 0.091 0.000 0.315 158 F C 0.781 176.199 175.800 -0.636 0.000 1.126 158 F CA -1.315 56.268 58.000 -0.695 0.000 0.950 158 F CB 0.680 39.163 39.000 -0.862 0.000 1.360 158 F HN -0.237 nan 8.300 nan 0.000 0.469 159 S N -1.092 114.354 115.700 -0.423 0.000 2.503 159 S HA 0.176 4.701 4.470 0.091 0.000 0.217 159 S C -0.129 174.471 174.600 -0.000 0.000 0.999 159 S CA -0.133 57.965 58.200 -0.171 0.000 0.914 159 S CB -1.054 62.033 63.200 -0.189 0.000 0.782 159 S HN 0.643 nan 8.310 nan 0.000 0.520 160 N N 2.952 121.669 118.700 0.028 0.000 2.454 160 N HA 0.168 4.963 4.740 0.091 0.000 0.260 160 N C 0.973 176.578 175.510 0.158 0.000 1.218 160 N CA 0.508 53.555 53.050 -0.005 0.000 0.904 160 N CB 0.954 39.280 38.487 -0.268 0.000 1.065 160 N HN 0.427 nan 8.380 nan 0.000 0.462 161 S N 0.458 116.231 115.700 0.122 0.000 2.478 161 S HA 0.111 4.636 4.470 0.091 0.000 0.222 161 S C 0.425 175.147 174.600 0.204 0.000 1.008 161 S CA -0.086 58.234 58.200 0.201 0.000 0.928 161 S CB 0.292 63.589 63.200 0.161 0.000 0.781 161 S HN 0.252 nan 8.310 nan 0.000 0.518 162 V N 2.004 121.955 119.914 0.062 0.000 2.686 162 V HA 0.483 4.658 4.120 0.091 0.000 0.306 162 V C -0.908 175.132 176.094 -0.090 0.000 1.065 162 V CA -0.777 61.474 62.300 -0.082 0.000 0.894 162 V CB 1.818 33.493 31.823 -0.247 0.000 1.004 162 V HN 0.351 nan 8.190 nan 0.000 0.424 163 L N 4.666 125.870 121.223 -0.031 0.000 2.298 163 L HA 0.675 5.069 4.340 0.091 0.000 0.284 163 L C 0.360 177.357 176.870 0.212 0.000 1.013 163 L CA -0.261 54.504 54.840 -0.125 0.000 0.824 163 L CB 2.058 43.756 42.059 -0.601 0.000 1.221 163 L HN 0.852 nan 8.230 nan 0.000 0.418 164 T N -0.171 114.491 114.554 0.179 0.000 2.925 164 T HA 0.643 5.047 4.350 0.091 0.000 0.285 164 T C -0.505 174.384 174.700 0.314 0.000 1.021 164 T CA -0.872 61.377 62.100 0.249 0.000 1.042 164 T CB 2.543 71.460 68.868 0.081 0.000 1.037 164 T HN 0.363 nan 8.240 nan 0.000 0.481 165 K N 1.443 122.015 120.400 0.286 0.000 2.578 165 K HA 0.514 4.888 4.320 0.091 0.000 0.250 165 K C -1.067 175.517 176.600 -0.027 0.000 0.955 165 K CA -0.314 56.023 56.287 0.082 0.000 0.825 165 K CB 1.545 34.110 32.500 0.108 0.000 1.151 165 K HN 0.795 nan 8.250 nan 0.000 0.432 166 T N 4.061 118.472 114.554 -0.239 0.000 2.829 166 T HA 0.399 4.803 4.350 0.091 0.000 0.282 166 T C -1.018 173.286 174.700 -0.659 0.000 0.990 166 T CA -0.198 61.689 62.100 -0.355 0.000 1.028 166 T CB 0.309 68.989 68.868 -0.313 0.000 0.951 166 T HN 0.341 nan 8.240 nan 0.000 0.460 167 Y N 2.387 122.268 120.300 -0.699 0.000 2.328 167 Y HA 0.313 4.924 4.550 0.102 0.000 0.333 167 Y C 0.744 176.293 175.900 -0.585 0.000 0.958 167 Y CA -0.957 56.765 58.100 -0.629 0.000 1.167 167 Y CB 0.973 38.944 38.460 -0.815 0.000 1.151 167 Y HN 0.605 nan 8.280 nan 0.000 0.470 168 H N 5.054 123.996 119.070 -0.213 0.000 2.467 168 H HA 0.543 5.154 4.556 0.091 0.000 0.326 168 H C -0.438 174.888 175.328 -0.004 0.000 1.094 168 H CA -0.146 55.838 56.048 -0.106 0.000 1.253 168 H CB 1.505 31.166 29.762 -0.169 0.000 1.439 168 H HN 0.711 nan 8.280 nan 0.000 0.479 183 T N -0.435 113.987 114.554 -0.220 0.000 2.885 183 T HA 0.603 5.007 4.350 0.091 0.000 0.285 183 T C -0.560 173.974 174.700 -0.278 0.000 1.019 183 T CA -1.035 60.802 62.100 -0.439 0.000 1.010 183 T CB 2.194 70.728 68.868 -0.558 0.000 1.022 183 T HN 0.673 nan 8.240 nan 0.000 0.466 184 E N 0.521 120.537 120.200 -0.307 0.000 2.199 184 E HA 0.617 5.021 4.350 0.091 0.000 0.265 184 E C -1.075 175.416 176.600 -0.181 0.000 0.882 184 E CA -1.131 55.178 56.400 -0.150 0.000 0.759 184 E CB 2.109 31.794 29.700 -0.024 0.000 1.148 184 E HN 0.922 nan 8.360 nan 0.000 0.412 185 A N 2.392 125.129 122.820 -0.138 0.000 2.386 185 A HA 0.526 4.900 4.320 0.091 0.000 0.311 185 A C -0.207 177.359 177.584 -0.031 0.000 1.068 185 A CA -0.735 51.258 52.037 -0.073 0.000 0.743 185 A CB 1.394 20.328 19.000 -0.110 0.000 1.258 185 A HN 0.497 nan 8.150 nan 0.000 0.429 186 T N 1.447 116.004 114.554 0.006 0.000 2.902 186 T HA 0.272 4.677 4.350 0.091 0.000 0.301 186 T C 0.481 175.105 174.700 -0.127 0.000 1.012 186 T CA 0.364 62.418 62.100 -0.076 0.000 1.151 186 T CB 0.556 69.349 68.868 -0.125 0.000 0.946 186 T HN 1.311 nan 8.240 nan 0.000 0.542 187 V N 5.996 125.821 119.914 -0.149 0.000 2.455 187 V HA 0.370 4.545 4.120 0.091 0.000 0.273 187 V C 0.131 176.027 176.094 -0.329 0.000 1.045 187 V CA -0.734 61.461 62.300 -0.175 0.000 0.976 187 V CB -0.258 31.502 31.823 -0.105 0.000 0.993 187 V HN 0.747 nan 8.190 nan 0.000 0.475 188 I N 6.645 126.925 120.570 -0.483 0.000 2.505 188 I HA 0.166 4.390 4.170 0.091 0.000 0.287 188 I C 0.249 175.895 176.117 -0.784 0.000 1.104 188 I CA 0.202 60.942 61.300 -0.933 0.000 1.387 188 I CB 0.223 37.320 38.000 -1.505 0.000 1.404 188 I HN 0.586 nan 8.210 nan 0.000 0.528 189 D N 7.140 127.156 120.400 -0.640 0.000 2.608 189 D HA 0.055 4.749 4.640 0.091 0.000 0.224 189 D C -0.394 175.663 176.300 -0.405 0.000 1.123 189 D CA -0.098 53.663 54.000 -0.398 0.000 1.030 189 D CB -0.009 40.608 40.800 -0.304 0.000 1.093 189 D HN 0.323 nan 8.370 nan 0.000 0.497 190 W N 0.989 122.177 121.300 -0.187 0.000 2.257 190 W HA -0.020 4.694 4.660 0.090 0.000 0.337 190 W C 0.901 177.333 176.519 -0.146 0.000 1.321 190 W CA -0.417 56.851 57.345 -0.128 0.000 1.267 190 W CB 0.117 29.541 29.460 -0.059 0.000 1.187 190 W HN 0.230 nan 8.180 nan 0.000 0.565 191 Y N 1.346 121.788 120.300 0.236 0.000 2.281 191 Y HA 0.003 4.608 4.550 0.092 0.000 0.337 191 Y C 0.774 176.724 175.900 0.084 0.000 1.304 191 Y CA -0.746 57.411 58.100 0.095 0.000 1.465 191 Y CB 0.040 38.501 38.460 0.001 0.000 1.350 191 Y HN 0.284 nan 8.280 nan 0.000 0.575 192 D N 1.405 121.944 120.400 0.232 0.000 2.417 192 D HA 0.022 4.716 4.640 0.091 0.000 0.250 192 D C 0.024 176.361 176.300 0.062 0.000 1.166 192 D CA 0.615 54.681 54.000 0.109 0.000 0.881 192 D CB 0.050 40.888 40.800 0.065 0.000 1.164 192 D HN 0.533 nan 8.370 nan 0.000 0.467 193 N N 2.466 121.186 118.700 0.033 0.000 2.753 193 N HA -0.215 4.579 4.740 0.091 0.000 0.251 193 N C 0.210 175.724 175.510 0.006 0.000 1.097 193 N CA 0.577 53.628 53.050 0.001 0.000 0.786 193 N CB -0.535 37.946 38.487 -0.010 0.000 1.137 193 N HN 0.401 nan 8.380 nan 0.000 0.566 194 K N 0.407 120.839 120.400 0.053 0.000 2.373 194 K HA 0.195 4.569 4.320 0.091 0.000 0.200 194 K C 0.243 176.878 176.600 0.058 0.000 1.054 194 K CA -0.099 56.262 56.287 0.123 0.000 1.065 194 K CB 0.079 32.703 32.500 0.206 0.000 0.886 194 K HN 0.186 nan 8.250 nan 0.000 0.546 195 N N 2.089 120.669 118.700 -0.199 0.000 2.400 195 N HA -0.047 4.748 4.740 0.091 0.000 0.278 195 N C 0.754 175.838 175.510 -0.710 0.000 1.247 195 N CA 0.058 52.593 53.050 -0.858 0.000 0.970 195 N CB 0.114 38.169 38.487 -0.720 0.000 1.312 195 N HN 0.244 nan 8.380 nan 0.000 0.488 196 I N 0.900 120.995 120.570 -0.791 0.000 3.334 196 I HA 0.020 4.245 4.170 0.091 0.000 0.282 196 I C 0.475 176.363 176.117 -0.383 0.000 1.313 196 I CA 0.051 61.106 61.300 -0.409 0.000 1.396 196 I CB -0.047 37.849 38.000 -0.173 0.000 1.054 196 I HN 0.196 nan 8.210 nan 0.000 0.495 223 D N 0.652 121.195 120.400 0.239 0.000 2.304 223 D HA 0.389 5.084 4.640 0.091 0.000 0.247 223 D C -0.727 175.836 176.300 0.438 0.000 1.089 223 D CA 0.416 54.613 54.000 0.328 0.000 0.910 223 D CB 1.798 42.734 40.800 0.227 0.000 1.199 223 D HN 0.424 nan 8.370 nan 0.000 0.426 224 S N 0.914 116.897 115.700 0.472 0.000 2.547 224 S HA 0.164 4.689 4.470 0.091 0.000 0.270 224 S C 0.094 174.913 174.600 0.364 0.000 1.150 224 S CA -0.737 57.711 58.200 0.412 0.000 0.850 224 S CB 0.816 64.203 63.200 0.310 0.000 1.118 224 S HN 0.347 nan 8.310 nan 0.000 0.461 225 F N 2.966 123.006 119.950 0.151 0.000 2.293 225 F HA 0.176 4.755 4.527 0.088 0.000 0.300 225 F C 0.950 176.733 175.800 -0.028 0.000 1.086 225 F CA 1.341 59.316 58.000 -0.042 0.000 1.375 225 F CB -0.240 38.593 39.000 -0.279 0.000 1.045 225 F HN 0.620 nan 8.300 nan 0.000 0.516 226 F N -0.392 119.619 119.950 0.101 0.000 2.661 226 F HA -0.023 4.560 4.527 0.094 0.000 0.298 226 F C 2.159 178.058 175.800 0.165 0.000 1.137 226 F CA 1.009 59.099 58.000 0.151 0.000 1.454 226 F CB -1.032 38.156 39.000 0.313 0.000 1.103 226 F HN 0.088 nan 8.300 nan 0.000 0.577 227 H N -1.516 117.712 119.070 0.264 0.000 2.489 227 H HA -0.217 4.393 4.556 0.090 0.000 0.295 227 H C 2.006 177.370 175.328 0.059 0.000 1.082 227 H CA 1.242 57.391 56.048 0.169 0.000 1.295 227 H CB -0.268 29.581 29.762 0.144 0.000 1.380 227 H HN 0.270 nan 8.280 nan 0.000 0.548 228 F N 0.653 120.494 119.950 -0.181 0.000 2.184 228 F HA -0.227 4.351 4.527 0.085 0.000 0.301 228 F C 0.486 175.962 175.800 -0.539 0.000 1.076 228 F CA 1.049 58.756 58.000 -0.489 0.000 1.295 228 F CB -0.306 38.049 39.000 -1.075 0.000 1.026 228 F HN -0.019 nan 8.300 nan 0.000 0.494 229 F N 1.258 121.152 119.950 -0.094 0.000 2.733 229 F HA 0.224 4.808 4.527 0.095 0.000 0.344 229 F C 0.181 175.886 175.800 -0.159 0.000 1.179 229 F CA -0.135 57.770 58.000 -0.157 0.000 1.316 229 F CB -0.801 38.121 39.000 -0.131 0.000 1.577 229 F HN -0.310 nan 8.300 nan 0.000 0.591 230 T N -1.121 113.344 114.554 -0.150 0.000 2.863 230 T HA 0.405 4.810 4.350 0.091 0.000 0.285 230 T C 0.023 174.451 174.700 -0.454 0.000 1.009 230 T CA -0.870 61.078 62.100 -0.252 0.000 0.989 230 T CB 1.630 70.347 68.868 -0.251 0.000 1.004 230 T HN 0.018 nan 8.240 nan 0.000 0.455 231 S N 2.466 117.910 115.700 -0.426 0.000 2.562 231 S HA 0.484 5.008 4.470 0.091 0.000 0.275 231 S C -0.343 173.928 174.600 -0.549 0.000 1.281 231 S CA -0.746 57.234 58.200 -0.365 0.000 1.045 231 S CB 0.314 63.407 63.200 -0.179 0.000 0.962 231 S HN 0.609 nan 8.310 nan 0.000 0.503 253 M N 1.794 121.374 119.600 -0.034 0.000 2.080 253 M HA -0.049 4.485 4.480 0.091 0.000 0.260 253 M C 1.940 178.221 176.300 -0.032 0.000 1.068 253 M CA 1.686 56.973 55.300 -0.023 0.000 1.109 253 M CB -0.368 32.219 32.600 -0.022 0.000 1.342 253 M HN 0.348 nan 8.290 nan 0.000 0.405 254 I N 0.219 120.742 120.570 -0.078 0.000 2.226 254 I HA -0.314 3.911 4.170 0.091 0.000 0.245 254 I C 2.116 178.154 176.117 -0.133 0.000 1.100 254 I CA 1.155 62.379 61.300 -0.128 0.000 1.374 254 I CB -0.421 37.434 38.000 -0.243 0.000 1.057 254 I HN 0.229 nan 8.210 nan 0.000 0.413 255 I N 0.070 120.558 120.570 -0.136 0.000 2.761 255 I HA -0.154 4.070 4.170 0.091 0.000 0.261 255 I C 2.321 178.478 176.117 0.067 0.000 1.198 255 I CA 1.306 62.565 61.300 -0.067 0.000 1.482 255 I CB -0.342 37.610 38.000 -0.080 0.000 1.100 255 I HN 0.171 nan 8.210 nan 0.000 0.445 256 E N 0.053 120.288 120.200 0.059 0.000 2.075 256 E HA -0.012 4.393 4.350 0.091 0.000 0.190 256 E C 2.367 179.067 176.600 0.167 0.000 0.969 256 E CA 0.804 57.276 56.400 0.119 0.000 0.815 256 E CB -0.356 29.385 29.700 0.068 0.000 0.776 256 E HN 0.482 nan 8.360 nan 0.000 0.457 257 G N 1.090 109.958 108.800 0.113 0.000 2.422 257 G HA2 -0.302 3.712 3.960 0.091 0.000 0.218 257 G HA3 -0.302 3.712 3.960 0.091 0.000 0.218 257 G C 1.178 176.181 174.900 0.171 0.000 1.140 257 G CA 1.147 46.320 45.100 0.121 0.000 0.775 257 G HN 0.220 nan 8.290 nan 0.000 0.545 258 D N -1.002 119.505 120.400 0.178 0.000 2.097 258 D HA -0.180 4.514 4.640 0.091 0.000 0.197 258 D C 1.989 178.486 176.300 0.328 0.000 0.984 258 D CA 0.749 54.890 54.000 0.236 0.000 0.826 258 D CB -0.232 40.636 40.800 0.114 0.000 0.973 258 D HN 0.314 nan 8.370 nan 0.000 0.460 259 Y N 1.016 121.422 120.300 0.176 0.000 2.293 259 Y HA -0.051 4.532 4.550 0.056 0.000 0.291 259 Y C 2.081 178.015 175.900 0.058 0.000 1.137 259 Y CA 1.661 59.815 58.100 0.090 0.000 1.202 259 Y CB -0.116 38.399 38.460 0.091 0.000 0.990 259 Y HN 0.027 nan 8.280 nan 0.000 0.537 260 E N -0.723 119.543 120.200 0.111 0.000 2.072 260 E HA -0.153 4.252 4.350 0.091 0.000 0.191 260 E C 2.127 178.721 176.600 -0.009 0.000 0.985 260 E CA 1.341 57.758 56.400 0.029 0.000 0.801 260 E CB -0.096 29.669 29.700 0.109 0.000 0.750 260 E HN 0.360 nan 8.360 nan 0.000 0.452 261 V N 1.144 121.107 119.914 0.083 0.000 2.407 261 V HA -0.255 3.919 4.120 0.091 0.000 0.248 261 V C 2.383 178.504 176.094 0.046 0.000 1.055 261 V CA 1.787 64.136 62.300 0.083 0.000 1.049 261 V CB -0.602 31.320 31.823 0.165 0.000 0.662 261 V HN 0.398 nan 8.190 nan 0.000 0.455 262 A N -0.513 122.377 122.820 0.118 0.000 1.930 262 A HA -0.152 4.222 4.320 0.091 0.000 0.217 262 A C 2.128 179.615 177.584 -0.161 0.000 1.175 262 A CA 1.778 53.871 52.037 0.093 0.000 0.627 262 A CB -0.478 18.509 19.000 -0.022 0.000 0.815 262 A HN 0.438 nan 8.150 nan 0.000 0.443 263 L N -0.229 120.784 121.223 -0.349 0.000 2.056 263 L HA -0.086 4.308 4.340 0.091 0.000 0.207 263 L C 2.517 179.249 176.870 -0.229 0.000 1.078 263 L CA 2.612 57.220 54.840 -0.386 0.000 0.749 263 L CB -0.837 40.957 42.059 -0.442 0.000 0.901 263 L HN 0.381 nan 8.230 nan 0.000 0.433 264 T N -0.267 114.195 114.554 -0.153 0.000 2.746 264 T HA -0.151 4.254 4.350 0.091 0.000 0.267 264 T C 1.963 176.574 174.700 -0.148 0.000 1.039 264 T CA 1.942 63.973 62.100 -0.114 0.000 1.142 264 T CB -0.320 68.496 68.868 -0.088 0.000 0.866 264 T HN 0.278 nan 8.240 nan 0.000 0.444 265 I N 0.921 121.402 120.570 -0.147 0.000 2.142 265 I HA -0.188 4.037 4.170 0.091 0.000 0.240 265 I C 2.667 178.656 176.117 -0.213 0.000 1.078 265 I CA 1.382 62.584 61.300 -0.162 0.000 1.343 265 I CB -0.346 37.591 38.000 -0.105 0.000 1.046 265 I HN 0.176 nan 8.210 nan 0.000 0.405 266 K N 0.940 121.189 120.400 -0.252 0.000 2.032 266 K HA -0.210 4.164 4.320 0.091 0.000 0.209 266 K C 1.873 178.293 176.600 -0.301 0.000 1.048 266 K CA 1.765 57.842 56.287 -0.350 0.000 0.927 266 K CB 0.023 32.168 32.500 -0.591 0.000 0.712 266 K HN 0.346 nan 8.250 nan 0.000 0.441 267 E N -1.152 118.904 120.200 -0.240 0.000 2.415 267 E HA 0.018 4.423 4.350 0.091 0.000 0.197 267 E C 1.799 178.318 176.600 -0.135 0.000 1.007 267 E CA 0.029 56.326 56.400 -0.173 0.000 0.890 267 E CB 0.625 30.263 29.700 -0.103 0.000 0.891 267 E HN 0.169 nan 8.360 nan 0.000 0.496 268 R N -0.107 120.339 120.500 -0.089 0.000 2.342 268 R HA 0.175 4.570 4.340 0.091 0.000 0.179 268 R C 2.203 178.560 176.300 0.094 0.000 0.989 268 R CA 0.051 56.226 56.100 0.125 0.000 1.125 268 R CB -0.294 30.129 30.300 0.206 0.000 1.211 268 R HN 0.043 nan 8.270 nan 0.000 0.568 269 I N 1.773 122.283 120.570 -0.100 0.000 2.113 269 I HA -0.207 4.018 4.170 0.091 0.000 0.238 269 I C 2.553 178.690 176.117 0.033 0.000 1.070 269 I CA 1.519 62.767 61.300 -0.086 0.000 1.332 269 I CB -1.000 36.911 38.000 -0.148 0.000 1.044 269 I HN 0.054 nan 8.210 nan 0.000 0.402 270 I N 0.972 121.483 120.570 -0.098 0.000 2.142 270 I HA -0.214 4.011 4.170 0.091 0.000 0.240 270 I C -0.281 175.733 176.117 -0.170 0.000 1.078 270 I CA 1.710 62.911 61.300 -0.164 0.000 1.343 270 I CB -1.776 35.989 38.000 -0.392 0.000 1.046 270 I HN 0.168 nan 8.210 nan 0.000 0.405 271 P HA -0.142 nan 4.420 nan 0.000 0.218 271 P C 0.347 177.427 177.300 -0.366 0.000 1.149 271 P CA 1.540 64.346 63.100 -0.491 0.000 0.817 271 P CB -0.017 31.020 31.700 -1.105 0.000 0.785 272 Y N -2.358 118.026 120.300 0.139 0.000 2.716 272 Y HA 0.577 5.177 4.550 0.083 0.000 0.260 272 Y C 1.855 177.880 175.900 0.209 0.000 1.141 272 Y CA -1.012 57.169 58.100 0.134 0.000 1.168 272 Y CB -1.140 37.366 38.460 0.076 0.000 1.189 272 Y HN -0.137 nan 8.280 nan 0.000 0.549 273 A N 0.261 123.251 122.820 0.283 0.000 1.881 273 A HA -0.237 4.138 4.320 0.091 0.000 0.219 273 A C 2.322 179.996 177.584 0.151 0.000 1.215 273 A CA 2.620 54.775 52.037 0.198 0.000 0.648 273 A CB -1.021 18.046 19.000 0.111 0.000 0.832 273 A HN 0.343 nan 8.150 nan 0.000 0.455 274 V N 0.152 120.221 119.914 0.258 0.000 2.626 274 V HA -0.181 3.994 4.120 0.091 0.000 0.252 274 V C 1.839 178.050 176.094 0.196 0.000 1.067 274 V CA 2.607 65.078 62.300 0.285 0.000 1.081 274 V CB -0.733 31.210 31.823 0.199 0.000 0.686 274 V HN 0.563 nan 8.190 nan 0.000 0.468 275 D N -0.997 119.468 120.400 0.107 0.000 2.144 275 D HA -0.137 4.558 4.640 0.091 0.000 0.200 275 D C 1.943 178.182 176.300 -0.103 0.000 0.978 275 D CA 1.422 55.406 54.000 -0.027 0.000 0.833 275 D CB -0.239 40.487 40.800 -0.123 0.000 0.961 275 D HN 0.575 nan 8.370 nan 0.000 0.470 276 Y N -0.107 120.201 120.300 0.014 0.000 2.145 276 Y HA -0.221 4.380 4.550 0.087 0.000 0.286 276 Y C 2.323 178.170 175.900 -0.088 0.000 1.145 276 Y CA 0.975 59.049 58.100 -0.044 0.000 1.148 276 Y CB -0.845 37.585 38.460 -0.050 0.000 0.981 276 Y HN 0.049 nan 8.280 nan 0.000 0.507 277 Y N 0.348 120.594 120.300 -0.090 0.000 2.114 277 Y HA -0.285 4.319 4.550 0.090 0.000 0.282 277 Y C 1.905 177.759 175.900 -0.077 0.000 1.165 277 Y CA 1.771 59.757 58.100 -0.190 0.000 1.148 277 Y CB -0.607 37.668 38.460 -0.309 0.000 0.972 277 Y HN 0.059 nan 8.280 nan 0.000 0.504 278 L N -0.319 120.920 121.223 0.027 0.000 2.395 278 L HA 0.078 4.472 4.340 0.091 0.000 0.218 278 L C 1.745 178.548 176.870 -0.113 0.000 1.130 278 L CA 0.814 55.623 54.840 -0.052 0.000 0.826 278 L CB -0.724 41.368 42.059 0.054 0.000 0.941 278 L HN 0.543 nan 8.230 nan 0.000 0.451 279 G N 1.152 109.890 108.800 -0.104 0.000 2.160 279 G HA2 -0.286 3.728 3.960 0.091 0.000 0.244 279 G HA3 -0.286 3.728 3.960 0.091 0.000 0.244 279 G C 0.624 175.463 174.900 -0.101 0.000 1.022 279 G CA 0.443 45.486 45.100 -0.096 0.000 0.741 279 G HN 0.578 nan 8.290 nan 0.000 0.508 280 I N -2.381 118.113 120.570 -0.127 0.000 3.855 280 I HA 0.610 4.834 4.170 0.091 0.000 0.327 280 I C 0.756 176.753 176.117 -0.201 0.000 1.359 280 I CA -0.433 60.785 61.300 -0.137 0.000 1.142 280 I CB -0.085 37.849 38.000 -0.110 0.000 1.041 280 I HN 0.160 nan 8.210 nan 0.000 0.403 281 I N 0.000 120.407 120.570 -0.271 0.000 2.984 281 I HA 0.000 4.225 4.170 0.091 0.000 0.288 281 I CA 0.000 61.106 61.300 -0.324 0.000 1.566 281 I CB 0.000 37.564 38.000 -0.727 0.000 1.214 281 I HN 0.000 nan 8.210 nan 0.000 0.494