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 3ihq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVTLYTSPSS TSCRKARAWL EEHEIPFVER NIFSEPLSID EIKQILRMTE DATA SEQUENCE DGTDEIISTR SKVFQKLNVN VESMPLQDLY RLINEHPGLL RRPIIIDEKR DATA SEQUENCE LQVGYNEDEI RRFLP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.351 176.300 0.086 0.000 1.140 1 M CA 0.000 55.341 55.300 0.069 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 V N 2.837 122.819 119.914 0.112 0.000 2.539 2 V HA 0.639 4.776 4.120 0.029 0.000 0.292 2 V C 0.013 176.134 176.094 0.045 0.000 1.045 2 V CA -0.197 62.158 62.300 0.092 0.000 0.945 2 V CB 1.972 33.843 31.823 0.079 0.000 0.993 2 V HN 0.888 nan 8.190 nan 0.000 0.464 3 T N 5.466 119.981 114.554 -0.064 0.000 2.797 3 T HA 0.551 4.919 4.350 0.029 0.000 0.279 3 T C -0.742 173.761 174.700 -0.328 0.000 0.991 3 T CA -0.244 61.734 62.100 -0.205 0.000 0.979 3 T CB 1.237 69.882 68.868 -0.372 0.000 0.943 3 T HN 0.436 nan 8.240 nan 0.000 0.444 4 L N 4.584 125.647 121.223 -0.266 0.000 2.295 4 L HA 0.494 4.851 4.340 0.029 0.000 0.281 4 L C -1.459 175.275 176.870 -0.227 0.000 1.018 4 L CA -0.666 54.021 54.840 -0.254 0.000 0.841 4 L CB 0.206 42.134 42.059 -0.218 0.000 1.218 4 L HN 0.633 nan 8.230 nan 0.000 0.424 5 Y N 4.261 124.537 120.300 -0.041 0.000 2.404 5 Y HA 0.508 5.079 4.550 0.035 0.000 0.344 5 Y C 1.042 176.894 175.900 -0.080 0.000 0.995 5 Y CA -0.122 57.947 58.100 -0.051 0.000 1.201 5 Y CB 0.959 39.387 38.460 -0.053 0.000 1.151 5 Y HN 0.729 nan 8.280 nan 0.000 0.517 6 T N -1.314 113.275 114.554 0.059 0.000 2.742 6 T HA 0.757 5.125 4.350 0.029 0.000 0.282 6 T C -0.418 174.207 174.700 -0.125 0.000 1.025 6 T CA -1.043 61.039 62.100 -0.030 0.000 1.020 6 T CB 1.763 70.623 68.868 -0.014 0.000 1.317 6 T HN 0.445 nan 8.240 nan 0.000 0.538 7 S N -0.465 115.155 115.700 -0.133 0.000 2.357 7 S HA 0.494 4.981 4.470 0.029 0.000 0.209 7 S C -3.150 171.455 174.600 0.009 0.000 0.981 7 S CA -0.893 57.196 58.200 -0.185 0.000 1.106 7 S CB 0.425 63.233 63.200 -0.654 0.000 1.266 7 S HN 0.618 nan 8.310 nan 0.000 0.410 8 P HA -0.029 nan 4.420 nan 0.000 0.278 8 P C 0.915 178.270 177.300 0.091 0.000 1.369 8 P CA 1.549 64.692 63.100 0.073 0.000 0.994 8 P CB 0.101 31.849 31.700 0.081 0.000 0.984 9 S N -2.382 113.357 115.700 0.066 0.000 3.225 9 S HA -0.220 4.268 4.470 0.029 0.000 0.308 9 S C 0.253 174.885 174.600 0.054 0.000 1.270 9 S CA 1.143 59.379 58.200 0.059 0.000 1.011 9 S CB -1.707 61.538 63.200 0.075 0.000 1.138 9 S HN 0.658 nan 8.310 nan 0.000 0.661 10 S N 0.034 115.758 115.700 0.042 0.000 2.438 10 S HA 0.609 5.096 4.470 0.029 0.000 0.316 10 S C 1.175 175.772 174.600 -0.006 0.000 1.084 10 S CA 0.249 58.464 58.200 0.025 0.000 1.107 10 S CB 1.456 64.667 63.200 0.019 0.000 0.981 10 S HN 0.454 nan 8.310 nan 0.000 0.466 11 T N 3.664 118.210 114.554 -0.013 0.000 2.777 11 T HA -0.126 4.242 4.350 0.029 0.000 0.266 11 T C 2.222 176.865 174.700 -0.095 0.000 1.040 11 T CA 1.765 63.837 62.100 -0.046 0.000 1.141 11 T CB -0.474 68.372 68.868 -0.036 0.000 0.868 11 T HN 0.840 nan 8.240 nan 0.000 0.444 12 S N 0.957 116.617 115.700 -0.067 0.000 2.382 12 S HA -0.141 4.346 4.470 0.029 0.000 0.228 12 S C 2.319 176.858 174.600 -0.101 0.000 1.027 12 S CA 1.063 59.211 58.200 -0.086 0.000 0.991 12 S CB -1.257 61.959 63.200 0.027 0.000 0.823 12 S HN 0.588 nan 8.310 nan 0.000 0.469 13 C N 1.572 120.836 119.300 -0.060 0.000 2.446 13 C HA 0.143 4.620 4.460 0.029 0.000 0.277 13 C C 2.958 177.899 174.990 -0.082 0.000 1.275 13 C CA 0.887 59.871 59.018 -0.057 0.000 1.727 13 C CB -1.326 26.393 27.740 -0.035 0.000 2.010 13 C HN 0.703 nan 8.230 nan 0.000 0.486 14 R N 1.327 121.778 120.500 -0.083 0.000 2.096 14 R HA -0.143 4.215 4.340 0.029 0.000 0.235 14 R C 2.146 178.370 176.300 -0.126 0.000 1.127 14 R CA 1.473 57.527 56.100 -0.077 0.000 0.968 14 R CB -0.161 30.103 30.300 -0.059 0.000 0.861 14 R HN 0.533 nan 8.270 nan 0.000 0.440 15 K N -0.167 120.081 120.400 -0.252 0.000 2.057 15 K HA -0.088 4.249 4.320 0.029 0.000 0.207 15 K C 2.136 178.572 176.600 -0.273 0.000 1.049 15 K CA 1.346 57.369 56.287 -0.441 0.000 0.931 15 K CB -0.146 31.701 32.500 -1.088 0.000 0.714 15 K HN 0.217 nan 8.250 nan 0.000 0.440 16 A N 1.841 124.558 122.820 -0.172 0.000 1.877 16 A HA -0.193 4.145 4.320 0.029 0.000 0.216 16 A C 2.159 179.723 177.584 -0.034 0.000 1.186 16 A CA 1.455 53.519 52.037 0.045 0.000 0.620 16 A CB -0.505 18.495 19.000 -0.000 0.000 0.822 16 A HN 0.231 nan 8.150 nan 0.000 0.443 17 R N -0.323 120.104 120.500 -0.121 0.000 2.073 17 R HA -0.127 4.231 4.340 0.029 0.000 0.234 17 R C 2.278 178.543 176.300 -0.058 0.000 1.134 17 R CA 1.547 57.534 56.100 -0.189 0.000 0.952 17 R CB -0.428 29.833 30.300 -0.065 0.000 0.850 17 R HN 0.432 nan 8.270 nan 0.000 0.433 18 A N 0.005 122.833 122.820 0.013 0.000 1.933 18 A HA -0.207 4.130 4.320 0.029 0.000 0.218 18 A C 1.902 179.553 177.584 0.112 0.000 1.175 18 A CA 1.257 53.324 52.037 0.050 0.000 0.628 18 A CB -1.003 18.015 19.000 0.028 0.000 0.814 18 A HN 0.726 nan 8.150 nan 0.000 0.444 19 W N 0.541 121.855 121.300 0.023 0.000 2.358 19 W HA -0.139 4.542 4.660 0.034 0.000 0.303 19 W C 1.787 178.399 176.519 0.155 0.000 1.208 19 W CA 1.893 59.329 57.345 0.152 0.000 1.274 19 W CB -0.211 29.348 29.460 0.165 0.000 1.138 19 W HN 0.261 nan 8.180 nan 0.000 0.515 20 L N 0.286 121.656 121.223 0.245 0.000 2.017 20 L HA -0.212 4.145 4.340 0.029 0.000 0.208 20 L C 2.426 179.337 176.870 0.068 0.000 1.073 20 L CA 1.850 56.731 54.840 0.069 0.000 0.745 20 L CB -0.957 40.907 42.059 -0.325 0.000 0.894 20 L HN 0.016 nan 8.230 nan 0.000 0.432 21 E N -0.192 120.078 120.200 0.118 0.000 2.051 21 E HA -0.280 4.087 4.350 0.029 0.000 0.192 21 E C 2.045 178.636 176.600 -0.014 0.000 0.991 21 E CA 1.304 57.792 56.400 0.146 0.000 0.799 21 E CB -0.080 29.711 29.700 0.152 0.000 0.748 21 E HN 0.313 nan 8.360 nan 0.000 0.449 22 E N 0.695 120.832 120.200 -0.105 0.000 2.153 22 E HA -0.176 4.191 4.350 0.029 0.000 0.194 22 E C 1.218 177.537 176.600 -0.468 0.000 0.988 22 E CA 1.242 57.480 56.400 -0.270 0.000 0.811 22 E CB -0.045 29.463 29.700 -0.319 0.000 0.746 22 E HN 0.389 nan 8.360 nan 0.000 0.466 23 H N 0.258 119.097 119.070 -0.385 0.000 2.517 23 H HA 0.178 4.752 4.556 0.030 0.000 0.282 23 H C -0.299 174.909 175.328 -0.200 0.000 1.023 23 H CA 0.654 56.464 56.048 -0.396 0.000 1.169 23 H CB 0.105 29.395 29.762 -0.786 0.000 1.454 23 H HN 0.287 nan 8.280 nan 0.000 0.556 24 E N 0.784 120.952 120.200 -0.053 0.000 2.360 24 E HA -0.168 4.199 4.350 0.029 0.000 0.238 24 E C -0.529 176.107 176.600 0.060 0.000 1.186 24 E CA 0.058 56.462 56.400 0.006 0.000 0.719 24 E CB -1.061 28.629 29.700 -0.015 0.000 1.236 24 E HN 0.305 nan 8.360 nan 0.000 0.386 25 I N 0.973 121.610 120.570 0.112 0.000 2.312 25 I HA 0.221 4.408 4.170 0.029 0.000 0.291 25 I C -1.866 174.400 176.117 0.249 0.000 1.031 25 I CA -2.677 58.725 61.300 0.171 0.000 1.293 25 I CB 0.074 38.195 38.000 0.202 0.000 1.403 25 I HN -0.162 nan 8.210 nan 0.000 0.484 26 P HA 0.219 nan 4.420 nan 0.000 0.267 26 P C -0.855 176.554 177.300 0.181 0.000 1.205 26 P CA 0.292 63.450 63.100 0.098 0.000 0.765 26 P CB 0.248 31.974 31.700 0.043 0.000 0.828 27 F N 1.446 121.387 119.950 -0.016 0.000 2.693 27 F HA 0.653 5.197 4.527 0.028 0.000 0.309 27 F C -1.476 174.295 175.800 -0.049 0.000 1.129 27 F CA -1.631 56.346 58.000 -0.039 0.000 0.948 27 F CB 0.941 39.909 39.000 -0.053 0.000 1.315 27 F HN 0.192 nan 8.300 nan 0.000 0.447 28 V N -0.238 119.701 119.914 0.042 0.000 2.555 28 V HA 0.654 4.791 4.120 0.029 0.000 0.302 28 V C -0.847 175.313 176.094 0.109 0.000 1.038 28 V CA -0.523 61.750 62.300 -0.046 0.000 0.887 28 V CB 1.556 33.348 31.823 -0.052 0.000 0.991 28 V HN 1.070 nan 8.190 nan 0.000 0.434 29 E N 4.346 124.604 120.200 0.098 0.000 2.134 29 E HA 0.456 4.823 4.350 0.029 0.000 0.278 29 E C -0.748 175.882 176.600 0.050 0.000 0.959 29 E CA -0.829 55.650 56.400 0.132 0.000 0.783 29 E CB 1.009 30.843 29.700 0.224 0.000 1.095 29 E HN 0.703 nan 8.360 nan 0.000 0.399 30 R N 3.670 124.189 120.500 0.031 0.000 2.295 30 R HA 0.217 4.574 4.340 0.029 0.000 0.324 30 R C -0.412 175.956 176.300 0.114 0.000 0.968 30 R CA -0.730 55.428 56.100 0.097 0.000 0.837 30 R CB 0.983 31.413 30.300 0.217 0.000 1.133 30 R HN 0.514 nan 8.270 nan 0.000 0.450 31 N N 4.689 123.439 118.700 0.082 0.000 2.415 31 N HA 0.021 4.778 4.740 0.029 0.000 0.246 31 N C 1.420 176.957 175.510 0.044 0.000 1.078 31 N CA -0.153 52.930 53.050 0.054 0.000 0.942 31 N CB 0.660 39.191 38.487 0.072 0.000 1.140 31 N HN 0.658 nan 8.380 nan 0.000 0.501 32 I N 0.953 121.497 120.570 -0.042 0.000 2.454 32 I HA -0.151 4.036 4.170 0.029 0.000 0.254 32 I C 1.122 177.246 176.117 0.011 0.000 1.156 32 I CA 1.111 62.359 61.300 -0.086 0.000 1.433 32 I CB -0.324 37.525 38.000 -0.250 0.000 1.082 32 I HN 0.265 nan 8.210 nan 0.000 0.432 33 F N 2.102 122.072 119.950 0.033 0.000 2.187 33 F HA -0.149 4.399 4.527 0.035 0.000 0.295 33 F C 3.045 178.857 175.800 0.019 0.000 1.091 33 F CA 0.997 59.011 58.000 0.024 0.000 1.308 33 F CB -0.153 38.864 39.000 0.028 0.000 1.030 33 F HN 0.231 nan 8.300 nan 0.000 0.487 34 S N -1.170 114.660 115.700 0.215 0.000 2.387 34 S HA -0.076 4.412 4.470 0.029 0.000 0.226 34 S C 0.612 175.265 174.600 0.089 0.000 1.026 34 S CA 0.798 59.072 58.200 0.124 0.000 0.972 34 S CB -0.045 63.213 63.200 0.096 0.000 0.814 34 S HN 0.135 nan 8.310 nan 0.000 0.477 35 E N 2.179 122.431 120.200 0.085 0.000 2.580 35 E HA 0.470 4.837 4.350 0.029 0.000 0.248 35 E C -2.941 173.686 176.600 0.045 0.000 1.018 35 E CA -2.327 54.108 56.400 0.058 0.000 0.775 35 E CB 1.754 31.485 29.700 0.052 0.000 1.378 35 E HN 0.260 nan 8.360 nan 0.000 0.401 36 P HA -0.010 nan 4.420 nan 0.000 0.269 36 P C 0.210 177.486 177.300 -0.039 0.000 1.211 36 P CA 0.001 63.101 63.100 0.000 0.000 0.781 36 P CB 0.680 32.380 31.700 0.001 0.000 0.877 37 L N 0.937 122.099 121.223 -0.101 0.000 2.453 37 L HA 0.072 4.430 4.340 0.029 0.000 0.272 37 L C 1.251 178.065 176.870 -0.095 0.000 1.182 37 L CA 0.038 54.789 54.840 -0.148 0.000 0.858 37 L CB 0.064 41.960 42.059 -0.272 0.000 1.120 37 L HN 0.508 nan 8.230 nan 0.000 0.474 38 S N 2.813 118.468 115.700 -0.074 0.000 2.624 38 S HA 0.224 4.712 4.470 0.029 0.000 0.263 38 S C 1.333 175.874 174.600 -0.098 0.000 1.287 38 S CA -0.874 57.290 58.200 -0.060 0.000 0.990 38 S CB 1.050 64.229 63.200 -0.036 0.000 0.950 38 S HN 0.429 nan 8.310 nan 0.000 0.561 39 I N 1.178 121.695 120.570 -0.089 0.000 2.286 39 I HA -0.143 4.045 4.170 0.029 0.000 0.248 39 I C 1.931 177.915 176.117 -0.221 0.000 1.115 39 I CA 1.312 62.520 61.300 -0.153 0.000 1.392 39 I CB -1.638 36.320 38.000 -0.070 0.000 1.065 39 I HN 0.674 nan 8.210 nan 0.000 0.418 40 D N 0.776 121.099 120.400 -0.129 0.000 2.144 40 D HA -0.162 4.495 4.640 0.029 0.000 0.200 40 D C 2.047 178.281 176.300 -0.110 0.000 0.978 40 D CA 1.016 54.950 54.000 -0.110 0.000 0.833 40 D CB -0.007 40.762 40.800 -0.052 0.000 0.961 40 D HN 0.491 nan 8.370 nan 0.000 0.470 41 E N 0.423 120.567 120.200 -0.094 0.000 2.106 41 E HA -0.090 4.277 4.350 0.029 0.000 0.192 41 E C 2.361 178.878 176.600 -0.138 0.000 0.984 41 E CA 0.406 56.764 56.400 -0.069 0.000 0.806 41 E CB 0.041 29.706 29.700 -0.058 0.000 0.750 41 E HN 0.310 nan 8.360 nan 0.000 0.458 42 I N 1.255 121.695 120.570 -0.217 0.000 2.252 42 I HA -0.270 3.917 4.170 0.029 0.000 0.245 42 I C 2.216 178.171 176.117 -0.269 0.000 1.102 42 I CA 1.207 62.356 61.300 -0.252 0.000 1.385 42 I CB -0.168 37.651 38.000 -0.302 0.000 1.064 42 I HN 0.003 nan 8.210 nan 0.000 0.414 43 K N 0.332 120.517 120.400 -0.358 0.000 2.097 43 K HA -0.233 4.104 4.320 0.029 0.000 0.205 43 K C 2.153 178.690 176.600 -0.105 0.000 1.050 43 K CA 1.187 57.315 56.287 -0.265 0.000 0.938 43 K CB -0.210 32.137 32.500 -0.255 0.000 0.718 43 K HN 0.348 nan 8.250 nan 0.000 0.442 44 Q N 1.159 120.912 119.800 -0.078 0.000 2.096 44 Q HA -0.178 4.180 4.340 0.029 0.000 0.204 44 Q C 2.037 178.042 176.000 0.008 0.000 0.982 44 Q CA 1.442 57.236 55.803 -0.015 0.000 0.850 44 Q CB -0.032 28.715 28.738 0.015 0.000 0.901 44 Q HN 0.314 nan 8.270 nan 0.000 0.422 45 I N 0.409 120.980 120.570 0.001 0.000 2.202 45 I HA -0.309 3.879 4.170 0.029 0.000 0.242 45 I C 2.287 178.415 176.117 0.018 0.000 1.091 45 I CA 0.898 62.213 61.300 0.026 0.000 1.368 45 I CB -0.240 37.763 38.000 0.006 0.000 1.058 45 I HN 0.256 nan 8.210 nan 0.000 0.410 46 L N 0.387 121.612 121.223 0.003 0.000 2.079 46 L HA -0.237 4.121 4.340 0.029 0.000 0.210 46 L C 2.772 179.661 176.870 0.031 0.000 1.081 46 L CA 1.297 56.156 54.840 0.030 0.000 0.752 46 L CB -0.572 41.524 42.059 0.061 0.000 0.896 46 L HN 0.246 nan 8.230 nan 0.000 0.433 47 R N 0.360 120.872 120.500 0.019 0.000 2.159 47 R HA -0.175 4.183 4.340 0.029 0.000 0.237 47 R C 1.988 178.300 176.300 0.020 0.000 1.131 47 R CA 1.401 57.513 56.100 0.020 0.000 0.982 47 R CB -0.084 30.224 30.300 0.013 0.000 0.868 47 R HN 0.374 nan 8.270 nan 0.000 0.453 48 M N 0.614 120.228 119.600 0.023 0.000 2.561 48 M HA 0.026 4.524 4.480 0.029 0.000 0.238 48 M C 0.609 176.919 176.300 0.018 0.000 1.131 48 M CA 0.332 55.645 55.300 0.020 0.000 1.046 48 M CB 0.495 33.113 32.600 0.030 0.000 1.532 48 M HN 0.101 nan 8.290 nan 0.000 0.497 49 T N -2.087 112.480 114.554 0.022 0.000 2.874 49 T HA 0.481 4.848 4.350 0.029 0.000 0.281 49 T C 0.870 175.579 174.700 0.015 0.000 0.994 49 T CA 0.130 62.242 62.100 0.020 0.000 1.015 49 T CB 1.682 70.566 68.868 0.027 0.000 1.028 49 T HN 0.307 nan 8.240 nan 0.000 0.523 50 E N -0.076 120.131 120.200 0.011 0.000 2.290 50 E HA 0.069 4.437 4.350 0.029 0.000 0.199 50 E C 1.620 178.226 176.600 0.011 0.000 0.912 50 E CA 0.255 56.659 56.400 0.007 0.000 0.924 50 E CB -0.534 29.167 29.700 0.000 0.000 0.901 50 E HN 0.794 nan 8.360 nan 0.000 0.487 51 D N -0.669 119.739 120.400 0.013 0.000 2.249 51 D HA 0.233 4.891 4.640 0.029 0.000 0.205 51 D C 1.297 177.611 176.300 0.023 0.000 0.962 51 D CA 1.558 55.568 54.000 0.016 0.000 0.860 51 D CB 0.831 41.639 40.800 0.015 0.000 0.955 51 D HN 0.570 nan 8.370 nan 0.000 0.505 52 G N 0.076 108.894 108.800 0.029 0.000 2.464 52 G HA2 -0.317 3.660 3.960 0.029 0.000 0.216 52 G HA3 -0.317 3.660 3.960 0.029 0.000 0.216 52 G C 1.101 176.030 174.900 0.048 0.000 1.186 52 G CA 0.748 45.872 45.100 0.040 0.000 1.010 52 G HN 0.169 nan 8.290 nan 0.000 0.585 53 T N -1.755 112.833 114.554 0.055 0.000 2.759 53 T HA -0.070 4.298 4.350 0.029 0.000 0.269 53 T C 1.655 176.393 174.700 0.064 0.000 1.042 53 T CA 2.424 64.563 62.100 0.065 0.000 1.140 53 T CB -0.438 68.468 68.868 0.063 0.000 0.864 53 T HN 0.453 nan 8.240 nan 0.000 0.455 54 D N 1.280 121.712 120.400 0.054 0.000 2.311 54 D HA -0.055 4.603 4.640 0.029 0.000 0.212 54 D C 1.967 178.294 176.300 0.045 0.000 0.972 54 D CA 0.964 54.995 54.000 0.052 0.000 0.887 54 D CB -0.248 40.573 40.800 0.035 0.000 0.915 54 D HN 0.722 nan 8.370 nan 0.000 0.497 55 E N -0.243 119.981 120.200 0.040 0.000 2.299 55 E HA -0.026 4.341 4.350 0.029 0.000 0.193 55 E C 1.740 178.363 176.600 0.038 0.000 0.998 55 E CA 0.457 56.877 56.400 0.033 0.000 0.851 55 E CB 0.214 29.930 29.700 0.027 0.000 0.795 55 E HN 0.512 nan 8.360 nan 0.000 0.492 56 I N -2.305 118.293 120.570 0.047 0.000 4.288 56 I HA 0.261 4.449 4.170 0.029 0.000 0.331 56 I C 0.097 176.249 176.117 0.058 0.000 1.322 56 I CA -0.551 60.775 61.300 0.044 0.000 1.149 56 I CB 0.510 38.529 38.000 0.032 0.000 1.112 56 I HN -0.187 nan 8.210 nan 0.000 0.403 57 I N 2.579 123.200 120.570 0.085 0.000 2.496 57 I HA 0.105 4.292 4.170 0.029 0.000 0.285 57 I C 0.580 176.792 176.117 0.157 0.000 1.080 57 I CA 0.452 61.831 61.300 0.132 0.000 1.404 57 I CB 1.224 39.343 38.000 0.197 0.000 1.403 57 I HN 0.150 nan 8.210 nan 0.000 0.539 58 S N 4.260 120.068 115.700 0.180 0.000 2.411 58 S HA 0.195 4.682 4.470 0.029 0.000 0.294 58 S C 1.293 176.064 174.600 0.285 0.000 1.115 58 S CA -0.453 57.850 58.200 0.170 0.000 1.071 58 S CB 0.370 63.650 63.200 0.135 0.000 0.967 58 S HN 0.780 nan 8.310 nan 0.000 0.488 59 T N 2.747 117.377 114.554 0.127 0.000 3.023 59 T HA -0.047 4.320 4.350 0.029 0.000 0.266 59 T C 1.513 176.183 174.700 -0.050 0.000 1.093 59 T CA 0.570 62.615 62.100 -0.092 0.000 1.129 59 T CB -0.256 68.465 68.868 -0.245 0.000 0.899 59 T HN 0.758 nan 8.240 nan 0.000 0.491 60 R N 1.600 122.122 120.500 0.037 0.000 2.320 60 R HA 0.280 4.638 4.340 0.029 0.000 0.211 60 R C 0.875 177.237 176.300 0.102 0.000 0.931 60 R CA 0.005 56.130 56.100 0.041 0.000 1.071 60 R CB -0.379 29.941 30.300 0.033 0.000 1.025 60 R HN 0.227 nan 8.270 nan 0.000 0.495 61 S N 1.937 117.747 115.700 0.184 0.000 2.737 61 S HA -0.066 4.422 4.470 0.029 0.000 0.315 61 S C 0.880 175.577 174.600 0.161 0.000 1.236 61 S CA -0.121 58.200 58.200 0.202 0.000 1.093 61 S CB 0.530 63.898 63.200 0.280 0.000 0.832 61 S HN 0.623 nan 8.310 nan 0.000 0.507 62 K N 4.112 124.580 120.400 0.113 0.000 2.293 62 K HA -0.096 4.242 4.320 0.029 0.000 0.204 62 K C 1.220 177.856 176.600 0.060 0.000 1.045 62 K CA 1.745 58.077 56.287 0.075 0.000 0.933 62 K CB -0.540 31.995 32.500 0.059 0.000 0.736 62 K HN 0.408 nan 8.250 nan 0.000 0.463 63 V N -0.267 119.685 119.914 0.063 0.000 3.578 63 V HA 0.239 4.377 4.120 0.029 0.000 0.290 63 V C 0.512 176.622 176.094 0.026 0.000 1.376 63 V CA -0.394 61.906 62.300 -0.001 0.000 1.083 63 V CB -0.469 31.311 31.823 -0.073 0.000 0.911 63 V HN 0.407 nan 8.190 nan 0.000 0.433 64 F N 0.420 120.361 119.950 -0.015 0.000 2.816 64 F HA 0.061 4.602 4.527 0.023 0.000 0.302 64 F C 1.902 177.691 175.800 -0.018 0.000 1.178 64 F CA 0.307 58.300 58.000 -0.013 0.000 1.421 64 F CB 0.405 39.406 39.000 0.002 0.000 1.114 64 F HN 0.323 nan 8.300 nan 0.000 0.573 65 Q N 1.922 121.844 119.800 0.204 0.000 2.344 65 Q HA -0.054 4.303 4.340 0.029 0.000 0.212 65 Q C 0.313 176.368 176.000 0.092 0.000 0.943 65 Q CA 0.203 56.079 55.803 0.122 0.000 0.955 65 Q CB -0.719 28.054 28.738 0.058 0.000 1.000 65 Q HN 0.101 nan 8.270 nan 0.000 0.488 66 K N 1.675 122.145 120.400 0.117 0.000 2.036 66 K HA -0.056 4.281 4.320 0.029 0.000 0.246 66 K C -0.488 176.122 176.600 0.016 0.000 1.189 66 K CA -0.100 56.182 56.287 -0.010 0.000 1.255 66 K CB -0.676 31.723 32.500 -0.168 0.000 0.909 66 K HN 0.436 nan 8.250 nan 0.000 0.382 67 L N 2.677 123.896 121.223 -0.007 0.000 3.088 67 L HA -0.276 4.082 4.340 0.029 0.000 0.376 67 L C 0.644 177.521 176.870 0.011 0.000 1.239 67 L CA 0.437 55.278 54.840 0.000 0.000 0.807 67 L CB -0.661 41.387 42.059 -0.018 0.000 1.047 67 L HN 0.746 nan 8.230 nan 0.000 0.635 68 N N 0.796 119.505 118.700 0.015 0.000 2.972 68 N HA 0.049 4.806 4.740 0.029 0.000 0.295 68 N C -0.784 174.735 175.510 0.016 0.000 1.162 68 N CA 0.592 53.652 53.050 0.017 0.000 0.895 68 N CB -0.340 38.153 38.487 0.010 0.000 1.022 68 N HN 0.488 nan 8.380 nan 0.000 0.610 69 V N 0.792 120.723 119.914 0.028 0.000 2.775 69 V HA 0.305 4.443 4.120 0.029 0.000 0.295 69 V C -1.491 174.631 176.094 0.047 0.000 1.226 69 V CA -1.061 61.252 62.300 0.021 0.000 0.934 69 V CB 1.947 33.768 31.823 -0.003 0.000 1.056 69 V HN 0.716 nan 8.190 nan 0.000 0.436 70 N N 5.643 124.367 118.700 0.040 0.000 2.469 70 N HA 0.300 5.057 4.740 0.029 0.000 0.239 70 N C 0.821 176.359 175.510 0.046 0.000 1.053 70 N CA 0.162 53.246 53.050 0.057 0.000 0.937 70 N CB 1.605 40.115 38.487 0.038 0.000 1.163 70 N HN 0.429 nan 8.380 nan 0.000 0.509 71 V N 3.371 123.329 119.914 0.072 0.000 2.317 71 V HA -0.290 3.847 4.120 0.029 0.000 0.251 71 V C 1.782 177.894 176.094 0.029 0.000 1.065 71 V CA 1.947 64.272 62.300 0.041 0.000 1.049 71 V CB -0.590 31.280 31.823 0.078 0.000 0.651 71 V HN 0.728 nan 8.190 nan 0.000 0.450 72 E N 0.647 120.875 120.200 0.046 0.000 2.265 72 E HA -0.172 4.196 4.350 0.029 0.000 0.196 72 E C 2.208 178.813 176.600 0.008 0.000 0.996 72 E CA 1.523 57.939 56.400 0.026 0.000 0.832 72 E CB -0.182 29.536 29.700 0.030 0.000 0.756 72 E HN 0.811 nan 8.360 nan 0.000 0.491 73 S N 0.330 116.034 115.700 0.007 0.000 2.503 73 S HA 0.050 4.538 4.470 0.029 0.000 0.215 73 S C 1.161 175.752 174.600 -0.015 0.000 1.003 73 S CA -0.372 57.826 58.200 -0.003 0.000 0.910 73 S CB -0.299 62.902 63.200 0.002 0.000 0.790 73 S HN 0.203 nan 8.310 nan 0.000 0.514 74 M N 0.921 120.509 119.600 -0.020 0.000 2.198 74 M HA 0.514 5.011 4.480 0.029 0.000 0.315 74 M C -2.920 173.345 176.300 -0.058 0.000 1.134 74 M CA -1.610 53.669 55.300 -0.036 0.000 1.171 74 M CB -0.678 31.899 32.600 -0.039 0.000 1.413 74 M HN -0.239 nan 8.290 nan 0.000 0.467 75 P HA 0.075 nan 4.420 nan 0.000 0.271 75 P C 0.376 177.574 177.300 -0.170 0.000 1.220 75 P CA -0.405 62.637 63.100 -0.097 0.000 0.768 75 P CB 0.693 32.346 31.700 -0.079 0.000 0.848 76 L N 3.597 124.690 121.223 -0.216 0.000 2.021 76 L HA -0.294 4.064 4.340 0.029 0.000 0.215 76 L C 1.955 178.402 176.870 -0.706 0.000 1.074 76 L CA 2.078 56.674 54.840 -0.407 0.000 0.760 76 L CB -0.876 40.971 42.059 -0.353 0.000 0.889 76 L HN 0.356 nan 8.230 nan 0.000 0.433 77 Q N -0.518 118.994 119.800 -0.479 0.000 2.181 77 Q HA -0.199 4.158 4.340 0.029 0.000 0.205 77 Q C 1.961 177.842 176.000 -0.198 0.000 0.980 77 Q CA 1.723 57.316 55.803 -0.350 0.000 0.862 77 Q CB -0.617 28.062 28.738 -0.099 0.000 0.905 77 Q HN 0.648 nan 8.270 nan 0.000 0.429 78 D N 0.175 120.476 120.400 -0.164 0.000 2.224 78 D HA -0.089 4.569 4.640 0.029 0.000 0.205 78 D C 1.986 178.242 176.300 -0.075 0.000 0.965 78 D CA 0.289 54.239 54.000 -0.082 0.000 0.852 78 D CB 0.042 40.803 40.800 -0.064 0.000 0.947 78 D HN 0.136 nan 8.370 nan 0.000 0.494 79 L N 0.454 121.590 121.223 -0.145 0.000 2.056 79 L HA -0.174 4.184 4.340 0.029 0.000 0.207 79 L C 1.993 178.885 176.870 0.035 0.000 1.078 79 L CA 1.515 56.304 54.840 -0.085 0.000 0.749 79 L CB -0.786 41.196 42.059 -0.129 0.000 0.901 79 L HN -0.068 nan 8.230 nan 0.000 0.433 80 Y N 0.325 120.612 120.300 -0.021 0.000 2.165 80 Y HA -0.215 4.339 4.550 0.006 0.000 0.286 80 Y C 2.816 178.698 175.900 -0.031 0.000 1.155 80 Y CA 1.419 59.503 58.100 -0.027 0.000 1.164 80 Y CB -0.985 37.461 38.460 -0.022 0.000 0.978 80 Y HN 0.219 nan 8.280 nan 0.000 0.513 81 R N -0.694 119.886 120.500 0.133 0.000 2.081 81 R HA -0.153 4.204 4.340 0.029 0.000 0.235 81 R C 2.209 178.521 176.300 0.021 0.000 1.131 81 R CA 1.229 57.362 56.100 0.055 0.000 0.960 81 R CB -0.722 29.596 30.300 0.031 0.000 0.856 81 R HN 0.244 nan 8.270 nan 0.000 0.436 82 L N 1.110 122.353 121.223 0.034 0.000 2.017 82 L HA -0.149 4.208 4.340 0.029 0.000 0.208 82 L C 2.001 178.902 176.870 0.051 0.000 1.073 82 L CA 1.675 56.549 54.840 0.056 0.000 0.745 82 L CB -0.252 41.829 42.059 0.037 0.000 0.894 82 L HN 0.134 nan 8.230 nan 0.000 0.432 83 I N -0.508 120.088 120.570 0.043 0.000 2.226 83 I HA -0.305 3.883 4.170 0.029 0.000 0.245 83 I C 2.226 178.342 176.117 -0.003 0.000 1.100 83 I CA 1.566 62.885 61.300 0.031 0.000 1.374 83 I CB -0.474 37.548 38.000 0.037 0.000 1.057 83 I HN 0.437 nan 8.210 nan 0.000 0.413 84 N N 1.084 119.776 118.700 -0.014 0.000 2.166 84 N HA -0.223 4.535 4.740 0.029 0.000 0.186 84 N C 1.712 177.171 175.510 -0.084 0.000 1.019 84 N CA 1.569 54.594 53.050 -0.041 0.000 0.856 84 N CB 0.043 38.513 38.487 -0.028 0.000 0.993 84 N HN 0.357 nan 8.380 nan 0.000 0.426 85 E N -1.644 118.460 120.200 -0.161 0.000 2.170 85 E HA -0.031 4.336 4.350 0.029 0.000 0.191 85 E C -0.068 176.201 176.600 -0.551 0.000 0.981 85 E CA 0.621 56.797 56.400 -0.372 0.000 0.830 85 E CB 0.139 29.538 29.700 -0.502 0.000 0.775 85 E HN 0.509 nan 8.360 nan 0.000 0.470 86 H N -0.104 118.977 119.070 0.018 0.000 2.530 86 H HA 0.176 4.747 4.556 0.026 0.000 0.246 86 H C -2.052 173.317 175.328 0.067 0.000 1.346 86 H CA -2.178 53.891 56.048 0.034 0.000 1.424 86 H CB 0.946 30.706 29.762 -0.004 0.000 1.445 86 H HN 0.044 nan 8.280 nan 0.000 0.511 87 P HA -0.135 nan 4.420 nan 0.000 0.218 87 P C 1.808 179.233 177.300 0.209 0.000 1.146 87 P CA 1.189 64.388 63.100 0.166 0.000 0.813 87 P CB 0.153 31.994 31.700 0.235 0.000 0.778 88 G N -0.796 108.227 108.800 0.372 0.000 2.625 88 G HA2 -0.175 3.803 3.960 0.029 0.000 0.214 88 G HA3 -0.175 3.803 3.960 0.029 0.000 0.214 88 G C 1.291 176.291 174.900 0.166 0.000 1.132 88 G CA 0.112 45.413 45.100 0.335 0.000 0.782 88 G HN 0.273 nan 8.290 nan 0.000 0.538 89 L N -0.335 120.954 121.223 0.110 0.000 2.376 89 L HA 0.235 4.593 4.340 0.029 0.000 0.219 89 L C 0.957 177.860 176.870 0.056 0.000 1.133 89 L CA 0.164 55.029 54.840 0.042 0.000 0.816 89 L CB -0.049 41.997 42.059 -0.022 0.000 0.933 89 L HN 0.122 nan 8.230 nan 0.000 0.449 90 L N -0.249 120.999 121.223 0.042 0.000 2.334 90 L HA 0.342 4.699 4.340 0.029 0.000 0.275 90 L C 0.334 177.219 176.870 0.025 0.000 1.036 90 L CA -0.737 54.117 54.840 0.023 0.000 0.807 90 L CB 1.402 43.445 42.059 -0.027 0.000 1.231 90 L HN 0.045 nan 8.230 nan 0.000 0.438 91 R N 2.385 122.905 120.500 0.033 0.000 2.738 91 R HA 0.378 4.735 4.340 0.029 0.000 0.268 91 R C -0.463 175.842 176.300 0.009 0.000 1.062 91 R CA -0.369 55.750 56.100 0.032 0.000 1.158 91 R CB 0.508 30.831 30.300 0.038 0.000 1.046 91 R HN 0.556 nan 8.270 nan 0.000 0.493 92 R N 1.065 121.570 120.500 0.008 0.000 2.710 92 R HA 0.423 4.780 4.340 0.029 0.000 0.270 92 R C -3.172 173.136 176.300 0.012 0.000 1.021 92 R CA -2.119 53.980 56.100 -0.002 0.000 0.889 92 R CB 0.635 30.904 30.300 -0.052 0.000 1.243 92 R HN 0.410 nan 8.270 nan 0.000 0.464 93 P HA 0.362 nan 4.420 nan 0.000 0.274 93 P C -0.372 176.946 177.300 0.030 0.000 1.246 93 P CA -0.429 62.677 63.100 0.009 0.000 0.795 93 P CB 0.943 32.636 31.700 -0.012 0.000 1.006 94 I N 1.569 122.181 120.570 0.071 0.000 2.436 94 I HA 0.391 4.578 4.170 0.029 0.000 0.289 94 I C 0.093 176.248 176.117 0.063 0.000 1.010 94 I CA -0.848 60.519 61.300 0.112 0.000 1.098 94 I CB 1.558 39.681 38.000 0.205 0.000 1.266 94 I HN 0.123 nan 8.210 nan 0.000 0.434 95 I N 7.351 127.921 120.570 0.001 0.000 2.406 95 I HA 0.556 4.743 4.170 0.029 0.000 0.290 95 I C -0.616 175.539 176.117 0.062 0.000 0.999 95 I CA -0.574 60.640 61.300 -0.143 0.000 1.124 95 I CB 2.216 39.934 38.000 -0.470 0.000 1.289 95 I HN 0.477 nan 8.210 nan 0.000 0.441 96 I N 5.729 126.324 120.570 0.041 0.000 2.913 96 I HA 0.481 4.669 4.170 0.029 0.000 0.302 96 I C -1.900 174.318 176.117 0.168 0.000 1.246 96 I CA -0.194 61.212 61.300 0.176 0.000 1.010 96 I CB 2.556 40.648 38.000 0.154 0.000 1.259 96 I HN 0.781 nan 8.210 nan 0.000 0.434 97 D N 2.753 123.273 120.400 0.201 0.000 2.812 97 D HA 0.215 4.872 4.640 0.029 0.000 0.318 97 D C 0.404 176.760 176.300 0.094 0.000 1.234 97 D CA -0.491 53.598 54.000 0.149 0.000 0.989 97 D CB 0.607 41.531 40.800 0.207 0.000 1.442 97 D HN 0.506 nan 8.370 nan 0.000 0.537 98 E N -0.395 119.846 120.200 0.068 0.000 2.086 98 E HA -0.209 4.158 4.350 0.029 0.000 0.200 98 E C 0.743 177.361 176.600 0.029 0.000 1.012 98 E CA 1.875 58.301 56.400 0.043 0.000 0.812 98 E CB 0.075 29.795 29.700 0.033 0.000 0.743 98 E HN 0.384 nan 8.360 nan 0.000 0.453 99 K N -1.100 119.310 120.400 0.015 0.000 2.501 99 K HA 0.264 4.602 4.320 0.029 0.000 0.204 99 K C -0.724 175.847 176.600 -0.048 0.000 1.067 99 K CA -0.180 56.099 56.287 -0.013 0.000 1.060 99 K CB 1.043 33.530 32.500 -0.022 0.000 0.873 99 K HN -0.119 nan 8.250 nan 0.000 0.540 100 R N 0.684 121.157 120.500 -0.045 0.000 2.744 100 R HA 0.538 4.896 4.340 0.029 0.000 0.279 100 R C -1.709 174.605 176.300 0.024 0.000 0.977 100 R CA -0.830 55.191 56.100 -0.131 0.000 0.906 100 R CB 1.837 31.858 30.300 -0.466 0.000 1.197 100 R HN -0.100 nan 8.270 nan 0.000 0.463 101 L N 1.489 122.724 121.223 0.021 0.000 2.438 101 L HA 0.524 4.882 4.340 0.029 0.000 0.270 101 L C -1.705 175.236 176.870 0.118 0.000 0.972 101 L CA -0.343 54.568 54.840 0.118 0.000 0.831 101 L CB 2.095 44.196 42.059 0.069 0.000 1.273 101 L HN 0.631 nan 8.230 nan 0.000 0.405 102 Q N 3.623 123.543 119.800 0.200 0.000 2.292 102 Q HA 0.659 5.017 4.340 0.029 0.000 0.270 102 Q C -2.102 173.941 176.000 0.071 0.000 1.024 102 Q CA -0.449 55.436 55.803 0.136 0.000 0.768 102 Q CB 2.116 31.009 28.738 0.258 0.000 1.250 102 Q HN 0.513 nan 8.270 nan 0.000 0.447 103 V N 4.133 124.069 119.914 0.035 0.000 2.347 103 V HA 0.930 5.067 4.120 0.029 0.000 0.280 103 V C 0.364 176.464 176.094 0.011 0.000 1.021 103 V CA 0.353 62.670 62.300 0.029 0.000 0.847 103 V CB 0.743 32.584 31.823 0.030 0.000 0.990 103 V HN 0.991 nan 8.190 nan 0.000 0.444 104 G N 4.055 112.865 108.800 0.017 0.000 2.690 104 G HA2 -0.181 3.796 3.960 0.029 0.000 0.686 104 G HA3 -0.181 3.796 3.960 0.029 0.000 0.686 104 G C -1.101 173.812 174.900 0.022 0.000 1.277 104 G CA -0.636 44.480 45.100 0.027 0.000 0.799 104 G HN 1.051 nan 8.290 nan 0.000 0.613 105 Y N 2.477 122.740 120.300 -0.062 0.000 2.359 105 Y HA 0.623 5.189 4.550 0.027 0.000 0.334 105 Y C 0.324 176.172 175.900 -0.086 0.000 1.058 105 Y CA -0.465 57.580 58.100 -0.092 0.000 1.244 105 Y CB 1.082 39.499 38.460 -0.072 0.000 1.187 105 Y HN 0.698 nan 8.280 nan 0.000 0.510 106 N N 5.984 124.184 118.700 -0.834 0.000 2.558 106 N HA 0.047 4.804 4.740 0.029 0.000 0.285 106 N C 0.383 175.400 175.510 -0.821 0.000 1.112 106 N CA -0.194 52.486 53.050 -0.617 0.000 0.857 106 N CB 1.216 39.515 38.487 -0.314 0.000 1.376 106 N HN 1.040 nan 8.380 nan 0.000 0.526 107 E N 2.155 121.908 120.200 -0.745 0.000 2.108 107 E HA -0.299 4.068 4.350 0.029 0.000 0.203 107 E C 0.355 176.761 176.600 -0.323 0.000 1.022 107 E CA 2.088 58.218 56.400 -0.449 0.000 0.823 107 E CB 0.279 29.917 29.700 -0.103 0.000 0.744 107 E HN 0.648 nan 8.360 nan 0.000 0.456 108 D N -0.937 119.315 120.400 -0.246 0.000 2.110 108 D HA -0.103 4.555 4.640 0.029 0.000 0.202 108 D C 2.145 178.317 176.300 -0.213 0.000 0.975 108 D CA 2.065 55.963 54.000 -0.171 0.000 0.839 108 D CB -0.101 40.632 40.800 -0.112 0.000 0.996 108 D HN 0.291 nan 8.370 nan 0.000 0.464 109 E N 0.750 120.804 120.200 -0.243 0.000 2.085 109 E HA -0.173 4.195 4.350 0.029 0.000 0.194 109 E C 2.182 178.626 176.600 -0.259 0.000 0.994 109 E CA 1.342 57.612 56.400 -0.217 0.000 0.801 109 E CB -1.181 28.407 29.700 -0.188 0.000 0.743 109 E HN 0.545 nan 8.360 nan 0.000 0.453 110 I N 0.134 120.447 120.570 -0.429 0.000 2.530 110 I HA -0.279 3.908 4.170 0.029 0.000 0.257 110 I C 2.187 177.952 176.117 -0.587 0.000 1.179 110 I CA 0.962 61.917 61.300 -0.575 0.000 1.440 110 I CB 0.079 37.405 38.000 -1.124 0.000 1.087 110 I HN 0.184 nan 8.210 nan 0.000 0.440 111 R N 0.724 120.981 120.500 -0.404 0.000 2.200 111 R HA -0.180 4.177 4.340 0.029 0.000 0.234 111 R C 1.964 178.253 176.300 -0.018 0.000 1.127 111 R CA 0.940 56.987 56.100 -0.089 0.000 0.989 111 R CB -0.855 29.430 30.300 -0.025 0.000 0.869 111 R HN 0.502 nan 8.270 nan 0.000 0.459 112 R N -0.339 120.085 120.500 -0.126 0.000 2.193 112 R HA -0.057 4.300 4.340 0.029 0.000 0.229 112 R C 1.476 177.631 176.300 -0.242 0.000 1.110 112 R CA 0.940 56.917 56.100 -0.204 0.000 0.988 112 R CB -0.233 29.867 30.300 -0.333 0.000 0.871 112 R HN 0.181 nan 8.270 nan 0.000 0.458 113 F N 0.689 120.626 119.950 -0.022 0.000 2.811 113 F HA 0.093 4.630 4.527 0.017 0.000 0.301 113 F C 0.851 176.772 175.800 0.203 0.000 1.151 113 F CA -0.002 58.052 58.000 0.090 0.000 1.412 113 F CB 0.047 39.111 39.000 0.106 0.000 1.113 113 F HN -0.125 nan 8.300 nan 0.000 0.579 114 L N 2.048 123.479 121.223 0.347 0.000 2.467 114 L HA 0.138 4.495 4.340 0.029 0.000 0.270 114 L C -1.305 175.649 176.870 0.141 0.000 1.205 114 L CA -1.769 53.220 54.840 0.249 0.000 0.828 114 L CB -0.104 42.072 42.059 0.196 0.000 1.101 114 L HN -0.064 nan 8.230 nan 0.000 0.479 115 P HA 0.000 nan 4.420 nan 0.000 0.216 115 P CA 0.000 63.146 63.100 0.076 0.000 0.800 115 P CB 0.000 31.743 31.700 0.071 0.000 0.726