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 3liy_1_B DATA FIRST_RESID 1 DATA SEQUENCE PVIPLDPARR PVIKAQVDTQ TSHPKTIEAL LDTGADMTVI PIALFSSNTP DATA SEQUENCE LKNTSVLGAG GQTQDHFKLT SLPVLIRLPF RTTPIVLTSC LVDTKNNWAI DATA SEQUENCE IGRDALQQCQ GVLYLP 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.316 177.300 0.026 0.000 1.155 1 P CA 0.000 63.117 63.100 0.029 0.000 0.800 1 P CB 0.000 31.727 31.700 0.045 0.000 0.726 2 V N 2.332 122.260 119.914 0.022 0.000 2.583 2 V HA 0.343 4.463 4.120 0.000 0.000 0.287 2 V C 0.576 176.692 176.094 0.037 0.000 1.051 2 V CA -0.122 62.196 62.300 0.030 0.000 1.010 2 V CB 0.740 32.579 31.823 0.028 0.000 0.988 2 V HN 0.346 nan 8.190 nan 0.000 0.478 3 I N 6.467 127.063 120.570 0.043 0.000 2.420 3 I HA 0.364 4.534 4.170 0.000 0.000 0.282 3 I C -2.247 173.896 176.117 0.043 0.000 1.019 3 I CA -1.670 59.654 61.300 0.041 0.000 1.130 3 I CB 1.718 39.742 38.000 0.040 0.000 1.262 3 I HN 0.491 nan 8.210 nan 0.000 0.454 4 P HA 0.338 nan 4.420 nan 0.000 0.272 4 P C -0.889 176.429 177.300 0.030 0.000 1.223 4 P CA -0.290 62.831 63.100 0.036 0.000 0.784 4 P CB 0.780 32.498 31.700 0.030 0.000 0.923 5 L N 2.433 123.672 121.223 0.026 0.000 2.313 5 L HA 0.504 4.844 4.340 0.000 0.000 0.283 5 L C -0.168 176.712 176.870 0.016 0.000 1.013 5 L CA -0.345 54.509 54.840 0.022 0.000 0.816 5 L CB 1.397 43.468 42.059 0.021 0.000 1.236 5 L HN 0.364 nan 8.230 nan 0.000 0.419 6 D N 4.877 125.286 120.400 0.015 0.000 2.970 6 D HA 0.278 4.918 4.640 0.000 0.000 0.230 6 D C -1.942 174.365 176.300 0.011 0.000 1.276 6 D CA -1.519 52.488 54.000 0.012 0.000 0.910 6 D CB 2.793 43.600 40.800 0.012 0.000 1.590 6 D HN 0.130 nan 8.370 nan 0.000 0.551 7 P HA -0.048 nan 4.420 nan 0.000 0.219 7 P C 0.917 178.220 177.300 0.006 0.000 1.146 7 P CA 0.676 63.781 63.100 0.009 0.000 0.808 7 P CB 0.267 31.971 31.700 0.008 0.000 0.779 8 A N -0.463 122.360 122.820 0.004 0.000 2.169 8 A HA 0.053 4.373 4.320 0.000 0.000 0.212 8 A C 1.141 178.726 177.584 0.000 0.000 1.153 8 A CA 0.297 52.335 52.037 0.002 0.000 0.756 8 A CB -0.291 18.710 19.000 0.002 0.000 0.813 8 A HN 0.151 nan 8.150 nan 0.000 0.471 9 R N 0.495 120.997 120.500 0.003 0.000 2.507 9 R HA 0.316 4.656 4.340 0.000 0.000 0.298 9 R C -1.027 175.277 176.300 0.006 0.000 1.087 9 R CA -0.532 55.570 56.100 0.003 0.000 0.917 9 R CB 1.502 31.805 30.300 0.006 0.000 1.173 9 R HN 0.276 nan 8.270 nan 0.000 0.472 10 R N 2.915 123.416 120.500 0.002 0.000 2.590 10 R HA 0.102 4.442 4.340 0.000 0.000 0.274 10 R C -1.916 174.392 176.300 0.013 0.000 1.061 10 R CA -1.340 54.764 56.100 0.006 0.000 1.081 10 R CB 0.296 30.592 30.300 -0.005 0.000 0.984 10 R HN 0.302 nan 8.270 nan 0.000 0.448 11 P HA 0.052 nan 4.420 nan 0.000 0.256 11 P C -0.558 176.759 177.300 0.027 0.000 1.689 11 P CA -0.148 62.968 63.100 0.026 0.000 1.124 11 P CB 0.378 32.097 31.700 0.032 0.000 1.766 12 V N 2.054 121.980 119.914 0.021 0.000 2.667 12 V HA 0.662 4.782 4.120 0.000 0.000 0.308 12 V C -0.168 175.937 176.094 0.019 0.000 1.048 12 V CA -1.171 61.140 62.300 0.019 0.000 0.928 12 V CB 2.537 34.365 31.823 0.008 0.000 1.004 12 V HN 0.309 nan 8.190 nan 0.000 0.444 13 I N 1.739 122.319 120.570 0.017 0.000 2.730 13 I HA 0.524 4.694 4.170 0.000 0.000 0.298 13 I C -0.163 175.954 176.117 0.000 0.000 1.089 13 I CA -0.946 60.362 61.300 0.013 0.000 1.041 13 I CB 2.285 40.297 38.000 0.019 0.000 1.235 13 I HN 0.736 nan 8.210 nan 0.000 0.423 14 K N 5.263 125.654 120.400 -0.015 0.000 2.322 14 K HA 0.588 4.908 4.320 0.000 0.000 0.283 14 K C -0.802 175.776 176.600 -0.037 0.000 1.042 14 K CA -0.298 55.970 56.287 -0.030 0.000 0.958 14 K CB 1.240 33.710 32.500 -0.050 0.000 0.984 14 K HN 0.573 nan 8.250 nan 0.000 0.473 15 A N 3.099 125.902 122.820 -0.029 0.000 2.374 15 A HA 0.203 4.523 4.320 0.000 0.000 0.305 15 A C -1.049 176.514 177.584 -0.034 0.000 1.053 15 A CA -0.692 51.328 52.037 -0.029 0.000 0.726 15 A CB 1.395 20.389 19.000 -0.010 0.000 1.229 15 A HN 0.723 nan 8.150 nan 0.000 0.431 16 Q N 2.014 121.790 119.800 -0.041 0.000 2.314 16 Q HA 0.496 4.836 4.340 0.000 0.000 0.257 16 Q C -1.335 174.641 176.000 -0.041 0.000 0.975 16 Q CA -0.164 55.615 55.803 -0.041 0.000 0.933 16 Q CB 0.848 29.563 28.738 -0.039 0.000 1.195 16 Q HN 0.539 nan 8.270 nan 0.000 0.426 17 V N 4.399 124.279 119.914 -0.056 0.000 2.370 17 V HA 0.164 4.284 4.120 0.000 0.000 0.283 17 V C -0.430 175.601 176.094 -0.106 0.000 1.023 17 V CA -0.698 61.560 62.300 -0.070 0.000 0.857 17 V CB 1.597 33.377 31.823 -0.073 0.000 0.985 17 V HN 0.703 nan 8.190 nan 0.000 0.443 18 D N 3.306 123.652 120.400 -0.089 0.000 2.427 18 D HA 0.222 4.862 4.640 0.000 0.000 0.226 18 D C 1.234 177.459 176.300 -0.125 0.000 1.076 18 D CA -0.122 53.818 54.000 -0.102 0.000 0.849 18 D CB 1.877 42.646 40.800 -0.052 0.000 1.052 18 D HN 0.649 nan 8.370 nan 0.000 0.515 19 T N 0.652 115.070 114.554 -0.226 0.000 3.118 19 T HA -0.074 4.276 4.350 0.000 0.000 0.260 19 T C 0.895 175.524 174.700 -0.118 0.000 1.139 19 T CA 0.381 62.307 62.100 -0.290 0.000 1.085 19 T CB -0.278 68.121 68.868 -0.782 0.000 0.934 19 T HN 0.615 nan 8.240 nan 0.000 0.518 20 Q N -0.025 119.725 119.800 -0.083 0.000 2.416 20 Q HA -0.216 4.124 4.340 0.000 0.000 0.235 20 Q C 1.010 177.005 176.000 -0.009 0.000 0.773 20 Q CA 1.424 57.212 55.803 -0.025 0.000 1.286 20 Q CB -2.773 25.968 28.738 0.007 0.000 1.556 20 Q HN 0.874 nan 8.270 nan 0.000 0.650 21 T N -4.031 110.499 114.554 -0.039 0.000 3.003 21 T HA 0.348 4.698 4.350 0.000 0.000 0.261 21 T C 0.481 175.168 174.700 -0.023 0.000 1.003 21 T CA 0.562 62.664 62.100 0.003 0.000 0.917 21 T CB 0.639 69.559 68.868 0.088 0.000 1.084 21 T HN 0.372 nan 8.240 nan 0.000 0.522 22 S N 0.706 116.363 115.700 -0.072 0.000 2.727 22 S HA 0.437 4.907 4.470 0.000 0.000 0.278 22 S C -0.684 173.874 174.600 -0.071 0.000 1.186 22 S CA -1.165 56.995 58.200 -0.066 0.000 0.836 22 S CB 0.787 63.906 63.200 -0.135 0.000 1.186 22 S HN 0.616 nan 8.310 nan 0.000 0.499 23 H N -0.162 118.880 119.070 -0.047 0.000 2.671 23 H HA 0.516 5.072 4.556 0.000 0.000 0.372 23 H C -3.044 172.248 175.328 -0.060 0.000 1.227 23 H CA -1.285 54.736 56.048 -0.045 0.000 1.426 23 H CB -0.675 29.068 29.762 -0.032 0.000 1.480 23 H HN 0.259 nan 8.280 nan 0.000 0.611 24 P HA 0.209 nan 4.420 nan 0.000 0.271 24 P C -0.766 176.482 177.300 -0.087 0.000 1.218 24 P CA -0.016 63.047 63.100 -0.063 0.000 0.780 24 P CB 0.658 32.362 31.700 0.006 0.000 0.901 25 K N 0.578 120.899 120.400 -0.131 0.000 2.426 25 K HA 0.458 4.778 4.320 0.000 0.000 0.251 25 K C -0.656 175.908 176.600 -0.061 0.000 0.941 25 K CA -0.640 55.582 56.287 -0.107 0.000 0.808 25 K CB 1.595 33.987 32.500 -0.181 0.000 1.265 25 K HN 0.240 nan 8.250 nan 0.000 0.432 26 T N 3.215 117.748 114.554 -0.033 0.000 2.794 26 T HA 0.371 4.721 4.350 0.000 0.000 0.296 26 T C 0.188 174.870 174.700 -0.030 0.000 0.949 26 T CA -0.348 61.733 62.100 -0.032 0.000 1.101 26 T CB -0.269 68.584 68.868 -0.025 0.000 0.905 26 T HN 0.471 nan 8.240 nan 0.000 0.516 27 I N -0.064 120.490 120.570 -0.026 0.000 3.108 27 I HA 0.719 4.889 4.170 0.000 0.000 0.312 27 I C -0.355 175.756 176.117 -0.009 0.000 1.095 27 I CA -1.377 59.915 61.300 -0.014 0.000 1.000 27 I CB 2.191 40.188 38.000 -0.005 0.000 1.229 27 I HN 0.436 nan 8.210 nan 0.000 0.454 28 E N 2.559 122.757 120.200 -0.003 0.000 2.134 28 E HA 0.700 5.050 4.350 0.000 0.000 0.278 28 E C -1.230 175.378 176.600 0.012 0.000 0.959 28 E CA -0.765 55.634 56.400 -0.001 0.000 0.783 28 E CB 1.473 31.169 29.700 -0.007 0.000 1.095 28 E HN 0.874 nan 8.360 nan 0.000 0.399 29 A N 4.483 127.315 122.820 0.020 0.000 2.365 29 A HA 0.468 4.788 4.320 0.000 0.000 0.318 29 A C -1.208 176.402 177.584 0.043 0.000 1.091 29 A CA -0.839 51.222 52.037 0.041 0.000 0.763 29 A CB 1.202 20.229 19.000 0.047 0.000 1.248 29 A HN 0.669 nan 8.150 nan 0.000 0.442 30 L N 2.689 123.950 121.223 0.064 0.000 2.360 30 L HA 0.370 4.710 4.340 0.000 0.000 0.276 30 L C -0.765 176.150 176.870 0.074 0.000 1.121 30 L CA -0.300 54.581 54.840 0.067 0.000 0.845 30 L CB 0.385 42.502 42.059 0.097 0.000 1.143 30 L HN 0.506 nan 8.230 nan 0.000 0.452 31 L N 5.255 126.512 121.223 0.057 0.000 2.315 31 L HA 0.303 4.643 4.340 0.000 0.000 0.283 31 L C -0.247 176.658 176.870 0.059 0.000 1.089 31 L CA 0.269 55.141 54.840 0.053 0.000 0.833 31 L CB 0.214 42.299 42.059 0.043 0.000 1.170 31 L HN 0.609 nan 8.230 nan 0.000 0.442 32 D N 1.513 121.948 120.400 0.060 0.000 2.420 32 D HA 0.135 4.775 4.640 0.000 0.000 0.255 32 D C 1.216 177.538 176.300 0.037 0.000 1.185 32 D CA -0.207 53.829 54.000 0.060 0.000 0.904 32 D CB 1.263 42.114 40.800 0.085 0.000 1.102 32 D HN 0.617 nan 8.370 nan 0.000 0.534 33 T N -0.182 114.391 114.554 0.031 0.000 3.051 33 T HA 0.009 4.359 4.350 0.000 0.000 0.269 33 T C 1.522 176.227 174.700 0.008 0.000 1.127 33 T CA 0.683 62.795 62.100 0.020 0.000 1.107 33 T CB 0.059 68.940 68.868 0.021 0.000 0.898 33 T HN 0.306 nan 8.240 nan 0.000 0.517 34 G N 0.287 109.093 108.800 0.009 0.000 3.284 34 G HA2 0.558 4.518 3.960 0.000 0.000 0.236 34 G HA3 0.558 4.518 3.960 0.000 0.000 0.236 34 G C 0.275 175.157 174.900 -0.030 0.000 1.158 34 G CA -0.055 45.041 45.100 -0.007 0.000 0.774 34 G HN 0.780 nan 8.290 nan 0.000 0.545 35 A N 0.325 123.129 122.820 -0.026 0.000 2.271 35 A HA 0.536 4.856 4.320 0.000 0.000 0.317 35 A C 0.650 178.203 177.584 -0.052 0.000 1.245 35 A CA -0.491 51.512 52.037 -0.057 0.000 0.857 35 A CB 0.919 19.895 19.000 -0.039 0.000 1.175 35 A HN 0.036 nan 8.150 nan 0.000 0.512 36 D N 1.302 121.658 120.400 -0.073 0.000 2.144 36 D HA -0.053 4.587 4.640 0.000 0.000 0.199 36 D C 0.517 176.785 176.300 -0.052 0.000 0.984 36 D CA 1.747 55.712 54.000 -0.060 0.000 0.834 36 D CB 0.078 40.834 40.800 -0.074 0.000 0.955 36 D HN 0.635 nan 8.370 nan 0.000 0.465 37 M N -0.663 118.896 119.600 -0.068 0.000 2.484 37 M HA 0.203 4.683 4.480 0.000 0.000 0.289 37 M C -0.987 175.287 176.300 -0.043 0.000 1.206 37 M CA -0.401 54.867 55.300 -0.053 0.000 0.892 37 M CB 2.454 35.011 32.600 -0.071 0.000 1.712 37 M HN -0.333 nan 8.290 nan 0.000 0.462 38 T N 2.263 116.813 114.554 -0.006 0.000 2.918 38 T HA 0.433 4.783 4.350 0.000 0.000 0.302 38 T C -0.846 173.879 174.700 0.041 0.000 1.045 38 T CA -0.274 61.841 62.100 0.025 0.000 1.114 38 T CB 0.518 69.410 68.868 0.039 0.000 0.965 38 T HN 0.434 nan 8.240 nan 0.000 0.540 39 V N 4.743 124.708 119.914 0.084 0.000 2.588 39 V HA 0.607 4.727 4.120 0.000 0.000 0.304 39 V C -0.020 176.192 176.094 0.196 0.000 1.042 39 V CA -0.898 61.492 62.300 0.149 0.000 0.877 39 V CB 1.356 33.291 31.823 0.187 0.000 0.996 39 V HN 0.812 nan 8.190 nan 0.000 0.425 40 I N 2.356 123.062 120.570 0.226 0.000 2.785 40 I HA 0.785 4.955 4.170 0.000 0.000 0.302 40 I C -2.858 173.412 176.117 0.254 0.000 1.069 40 I CA -2.896 58.534 61.300 0.216 0.000 1.045 40 I CB 2.739 40.850 38.000 0.184 0.000 1.236 40 I HN 0.325 nan 8.210 nan 0.000 0.429 41 P HA 0.258 nan 4.420 nan 0.000 0.275 41 P C 0.709 178.157 177.300 0.246 0.000 1.227 41 P CA -0.075 63.136 63.100 0.184 0.000 0.781 41 P CB 1.325 33.096 31.700 0.117 0.000 0.906 42 I N 2.451 123.137 120.570 0.194 0.000 2.530 42 I HA -0.292 3.878 4.170 0.000 0.000 0.257 42 I C 1.846 178.109 176.117 0.244 0.000 1.179 42 I CA 1.332 62.763 61.300 0.218 0.000 1.440 42 I CB -0.108 37.917 38.000 0.043 0.000 1.087 42 I HN 0.355 nan 8.210 nan 0.000 0.440 43 A N 0.245 123.149 122.820 0.141 0.000 2.125 43 A HA -0.139 4.181 4.320 0.000 0.000 0.219 43 A C 2.138 179.757 177.584 0.059 0.000 1.156 43 A CA 1.120 53.206 52.037 0.083 0.000 0.671 43 A CB -0.706 18.320 19.000 0.043 0.000 0.794 43 A HN 0.532 nan 8.150 nan 0.000 0.459 44 L N -1.849 119.410 121.223 0.059 0.000 2.217 44 L HA -0.003 4.337 4.340 0.000 0.000 0.211 44 L C 0.429 177.192 176.870 -0.179 0.000 1.107 44 L CA 0.177 54.940 54.840 -0.128 0.000 0.783 44 L CB -0.291 41.598 42.059 -0.284 0.000 0.919 44 L HN 0.309 nan 8.230 nan 0.000 0.442 45 F N -0.881 119.056 119.950 -0.023 0.000 2.370 45 F HA 0.165 4.692 4.527 -0.000 0.000 0.324 45 F C 1.144 176.933 175.800 -0.017 0.000 1.116 45 F CA -0.375 57.614 58.000 -0.018 0.000 1.123 45 F CB 0.800 39.796 39.000 -0.007 0.000 1.238 45 F HN -0.336 nan 8.300 nan 0.000 0.536 46 S N 0.757 116.568 115.700 0.185 0.000 2.525 46 S HA -0.014 4.457 4.470 0.000 0.000 0.285 46 S C 1.145 175.809 174.600 0.106 0.000 1.283 46 S CA -0.327 57.939 58.200 0.110 0.000 1.072 46 S CB 0.274 63.526 63.200 0.087 0.000 0.867 46 S HN 0.700 nan 8.310 nan 0.000 0.492 47 S N 4.712 120.452 115.700 0.067 0.000 2.444 47 S HA -0.169 4.301 4.470 0.000 0.000 0.244 47 S C 1.498 176.118 174.600 0.033 0.000 1.025 47 S CA 1.413 59.639 58.200 0.043 0.000 0.995 47 S CB -0.358 62.859 63.200 0.028 0.000 0.781 47 S HN 0.734 nan 8.310 nan 0.000 0.496 48 N N 0.664 119.389 118.700 0.041 0.000 2.415 48 N HA 0.047 4.787 4.740 0.000 0.000 0.176 48 N C 0.055 175.582 175.510 0.030 0.000 1.042 48 N CA 0.382 53.450 53.050 0.031 0.000 0.902 48 N CB -0.308 38.199 38.487 0.032 0.000 0.986 48 N HN 0.303 nan 8.380 nan 0.000 0.447 49 T N 2.950 117.533 114.554 0.048 0.000 2.908 49 T HA 0.121 4.471 4.350 0.000 0.000 0.301 49 T C -2.359 172.338 174.700 -0.005 0.000 1.019 49 T CA -0.623 61.506 62.100 0.048 0.000 1.152 49 T CB 0.733 69.668 68.868 0.111 0.000 0.966 49 T HN 0.049 nan 8.240 nan 0.000 0.540 50 P HA 0.319 nan 4.420 nan 0.000 0.269 50 P C -0.866 176.403 177.300 -0.052 0.000 1.252 50 P CA -0.039 63.048 63.100 -0.021 0.000 0.780 50 P CB 0.191 31.888 31.700 -0.004 0.000 0.829 51 L N 3.836 125.009 121.223 -0.084 0.000 2.381 51 L HA 0.412 4.752 4.340 0.000 0.000 0.274 51 L C 0.442 177.267 176.870 -0.076 0.000 0.988 51 L CA -0.979 53.789 54.840 -0.120 0.000 0.824 51 L CB 2.084 44.012 42.059 -0.218 0.000 1.263 51 L HN 0.182 nan 8.230 nan 0.000 0.410 52 K N 2.458 122.825 120.400 -0.056 0.000 2.270 52 K HA 0.241 4.561 4.320 0.000 0.000 0.276 52 K C -0.387 176.197 176.600 -0.027 0.000 1.023 52 K CA -0.706 55.561 56.287 -0.033 0.000 0.955 52 K CB 0.565 33.053 32.500 -0.020 0.000 0.975 52 K HN 0.439 nan 8.250 nan 0.000 0.471 53 N N 1.391 120.081 118.700 -0.017 0.000 2.479 53 N HA 0.060 4.800 4.740 0.000 0.000 0.257 53 N C -0.127 175.388 175.510 0.009 0.000 1.232 53 N CA 0.462 53.510 53.050 -0.002 0.000 0.920 53 N CB 1.242 39.727 38.487 -0.002 0.000 1.105 53 N HN 0.533 nan 8.380 nan 0.000 0.444 54 T N -0.659 113.913 114.554 0.031 0.000 2.840 54 T HA 0.329 4.679 4.350 0.000 0.000 0.317 54 T C -1.046 173.683 174.700 0.048 0.000 1.401 54 T CA -0.542 61.575 62.100 0.028 0.000 1.028 54 T CB 0.895 69.775 68.868 0.019 0.000 1.317 54 T HN 0.302 nan 8.240 nan 0.000 0.495 55 S N 1.042 116.754 115.700 0.020 0.000 2.617 55 S HA 0.804 5.274 4.470 0.000 0.000 0.283 55 S C -0.823 173.759 174.600 -0.031 0.000 1.189 55 S CA -0.595 57.615 58.200 0.017 0.000 1.036 55 S CB 1.392 64.591 63.200 -0.001 0.000 1.014 55 S HN 0.597 nan 8.310 nan 0.000 0.522 56 V N 3.085 122.971 119.914 -0.047 0.000 2.760 56 V HA 0.382 4.502 4.120 0.000 0.000 0.309 56 V C -0.974 175.030 176.094 -0.150 0.000 1.077 56 V CA -0.760 61.431 62.300 -0.182 0.000 0.910 56 V CB 2.015 33.561 31.823 -0.460 0.000 1.008 56 V HN 0.662 nan 8.190 nan 0.000 0.424 57 L N 3.975 125.097 121.223 -0.169 0.000 2.257 57 L HA 0.714 5.054 4.340 0.000 0.000 0.290 57 L C 0.603 177.369 176.870 -0.174 0.000 1.044 57 L CA 0.586 55.346 54.840 -0.133 0.000 0.810 57 L CB 0.850 42.846 42.059 -0.105 0.000 1.193 57 L HN 0.881 nan 8.230 nan 0.000 0.425 58 G N 1.959 110.667 108.800 -0.153 0.000 3.108 58 G HA2 0.519 4.479 3.960 0.000 0.000 0.268 58 G HA3 0.519 4.479 3.960 0.000 0.000 0.268 58 G C 0.719 175.559 174.900 -0.100 0.000 1.361 58 G CA 0.204 45.201 45.100 -0.172 0.000 1.047 58 G HN 0.641 nan 8.290 nan 0.000 0.540 59 A N -0.764 122.013 122.820 -0.073 0.000 1.892 59 A HA 0.101 4.421 4.320 0.000 0.000 0.218 59 A C 2.206 179.780 177.584 -0.018 0.000 1.188 59 A CA 2.334 54.357 52.037 -0.023 0.000 0.631 59 A CB -0.916 18.098 19.000 0.024 0.000 0.822 59 A HN 1.378 nan 8.150 nan 0.000 0.447 60 G N -1.475 107.313 108.800 -0.020 0.000 3.379 60 G HA2 0.500 4.460 3.960 0.000 0.000 0.253 60 G HA3 0.500 4.460 3.960 0.000 0.000 0.253 60 G C 0.769 175.650 174.900 -0.031 0.000 1.262 60 G CA 0.613 45.703 45.100 -0.018 0.000 0.959 60 G HN 1.621 nan 8.290 nan 0.000 0.524 61 G N -0.448 108.328 108.800 -0.041 0.000 2.500 61 G HA2 -0.111 3.849 3.960 0.000 0.000 0.209 61 G HA3 -0.111 3.849 3.960 0.000 0.000 0.209 61 G C -0.358 174.510 174.900 -0.052 0.000 1.283 61 G CA -0.244 44.832 45.100 -0.040 0.000 0.960 61 G HN 0.697 nan 8.290 nan 0.000 0.528 62 Q N -0.093 119.683 119.800 -0.040 0.000 2.288 62 Q HA 0.569 4.910 4.340 0.000 0.000 0.258 62 Q C 0.127 176.114 176.000 -0.022 0.000 0.957 62 Q CA 0.385 56.166 55.803 -0.036 0.000 0.919 62 Q CB 0.959 29.682 28.738 -0.025 0.000 1.185 62 Q HN 0.867 nan 8.270 nan 0.000 0.408 63 T N 3.133 117.681 114.554 -0.009 0.000 2.794 63 T HA 0.216 4.566 4.350 0.000 0.000 0.280 63 T C 0.374 175.128 174.700 0.091 0.000 0.987 63 T CA -0.563 61.556 62.100 0.031 0.000 0.993 63 T CB 1.224 70.084 68.868 -0.013 0.000 0.939 63 T HN 0.742 nan 8.240 nan 0.000 0.449 64 Q N 2.394 122.250 119.800 0.094 0.000 2.391 64 Q HA 0.079 4.419 4.340 0.000 0.000 0.211 64 Q C 0.794 176.854 176.000 0.100 0.000 0.908 64 Q CA 0.678 56.530 55.803 0.081 0.000 0.920 64 Q CB 0.458 29.226 28.738 0.049 0.000 1.056 64 Q HN 0.890 nan 8.270 nan 0.000 0.523 65 D N -2.300 118.186 120.400 0.143 0.000 2.474 65 D HA -0.028 4.612 4.640 0.000 0.000 0.213 65 D C 1.255 177.564 176.300 0.015 0.000 1.120 65 D CA 0.130 54.174 54.000 0.073 0.000 0.836 65 D CB -0.403 40.416 40.800 0.031 0.000 1.019 65 D HN 0.226 nan 8.370 nan 0.000 0.507 66 H N -0.918 118.098 119.070 -0.089 0.000 2.525 66 H HA 0.192 4.748 4.556 0.000 0.000 0.275 66 H C -0.200 174.749 175.328 -0.631 0.000 0.984 66 H CA 0.492 56.329 56.048 -0.351 0.000 1.264 66 H CB 0.558 30.056 29.762 -0.439 0.000 1.432 66 H HN 0.076 nan 8.280 nan 0.000 0.549 67 F N 0.730 120.719 119.950 0.065 0.000 2.546 67 F HA 0.369 4.896 4.527 0.000 0.000 0.320 67 F C 0.178 175.960 175.800 -0.029 0.000 1.076 67 F CA -1.024 56.978 58.000 0.004 0.000 0.928 67 F CB 1.721 40.710 39.000 -0.018 0.000 1.189 67 F HN -0.309 nan 8.300 nan 0.000 0.465 68 K N 1.595 122.061 120.400 0.110 0.000 2.306 68 K HA 0.659 4.979 4.320 0.000 0.000 0.236 68 K C -1.605 175.004 176.600 0.014 0.000 1.013 68 K CA -1.065 55.232 56.287 0.016 0.000 0.857 68 K CB 2.551 35.000 32.500 -0.085 0.000 1.214 68 K HN 0.392 nan 8.250 nan 0.000 0.449 69 L N 1.149 122.359 121.223 -0.022 0.000 2.329 69 L HA 0.303 4.643 4.340 0.000 0.000 0.279 69 L C 0.134 176.974 176.870 -0.050 0.000 1.014 69 L CA -0.097 54.732 54.840 -0.018 0.000 0.814 69 L CB 1.494 43.548 42.059 -0.008 0.000 1.257 69 L HN 0.804 nan 8.230 nan 0.000 0.424 70 T N 0.224 114.764 114.554 -0.023 0.000 2.900 70 T HA 0.183 4.533 4.350 0.000 0.000 0.307 70 T C 1.012 175.723 174.700 0.018 0.000 1.065 70 T CA -0.093 62.006 62.100 -0.001 0.000 1.105 70 T CB 0.635 69.584 68.868 0.134 0.000 0.979 70 T HN 0.587 nan 8.240 nan 0.000 0.544 71 S N 1.115 116.832 115.700 0.028 0.000 2.404 71 S HA 0.231 4.701 4.470 0.000 0.000 0.223 71 S C 0.800 175.427 174.600 0.045 0.000 1.040 71 S CA -0.005 58.212 58.200 0.029 0.000 0.957 71 S CB -0.323 62.891 63.200 0.022 0.000 0.826 71 S HN 0.563 nan 8.310 nan 0.000 0.491 72 L N 2.181 123.446 121.223 0.071 0.000 2.379 72 L HA 0.392 4.732 4.340 0.000 0.000 0.269 72 L C -2.491 174.422 176.870 0.072 0.000 1.084 72 L CA -2.529 52.350 54.840 0.066 0.000 0.802 72 L CB 0.299 42.401 42.059 0.072 0.000 1.175 72 L HN -0.050 nan 8.230 nan 0.000 0.448 73 P HA 0.004 nan 4.420 nan 0.000 0.267 73 P C -0.988 176.343 177.300 0.052 0.000 1.201 73 P CA -0.088 63.040 63.100 0.046 0.000 0.775 73 P CB 0.525 32.243 31.700 0.030 0.000 0.854 74 V N 3.493 123.437 119.914 0.049 0.000 2.459 74 V HA 0.335 4.455 4.120 0.000 0.000 0.295 74 V C 0.184 176.286 176.094 0.013 0.000 1.029 74 V CA -0.573 61.745 62.300 0.031 0.000 0.874 74 V CB 1.241 33.096 31.823 0.054 0.000 0.985 74 V HN 0.298 nan 8.190 nan 0.000 0.438 75 L N 5.665 126.885 121.223 -0.004 0.000 2.325 75 L HA 0.678 5.018 4.340 0.000 0.000 0.278 75 L C -0.676 176.187 176.870 -0.012 0.000 1.023 75 L CA -0.526 54.312 54.840 -0.004 0.000 0.811 75 L CB 1.728 43.783 42.059 -0.006 0.000 1.249 75 L HN 0.459 nan 8.230 nan 0.000 0.431 76 I N 2.636 123.203 120.570 -0.005 0.000 2.534 76 I HA 0.405 4.575 4.170 0.000 0.000 0.288 76 I C -0.530 175.583 176.117 -0.007 0.000 1.077 76 I CA -0.537 60.758 61.300 -0.007 0.000 1.051 76 I CB 2.338 40.339 38.000 0.002 0.000 1.234 76 I HN 0.580 nan 8.210 nan 0.000 0.425 77 R N 6.273 126.765 120.500 -0.015 0.000 2.387 77 R HA 0.702 5.042 4.340 0.000 0.000 0.314 77 R C -0.971 175.313 176.300 -0.025 0.000 0.958 77 R CA -0.745 55.346 56.100 -0.016 0.000 0.846 77 R CB 2.013 32.301 30.300 -0.020 0.000 1.147 77 R HN 0.481 nan 8.270 nan 0.000 0.447 78 L N 3.387 124.601 121.223 -0.016 0.000 2.387 78 L HA 0.494 4.834 4.340 0.000 0.000 0.266 78 L C -2.040 174.799 176.870 -0.052 0.000 1.059 78 L CA -2.528 52.298 54.840 -0.022 0.000 0.801 78 L CB 0.948 43.011 42.059 0.007 0.000 1.223 78 L HN 0.250 nan 8.230 nan 0.000 0.456 79 P HA 0.068 nan 4.420 nan 0.000 0.264 79 P C -0.494 176.720 177.300 -0.145 0.000 1.193 79 P CA 0.272 63.191 63.100 -0.303 0.000 0.763 79 P CB 0.100 31.590 31.700 -0.351 0.000 0.810 80 F N -0.017 119.936 119.950 0.005 0.000 2.656 80 F HA -0.257 4.270 4.527 0.000 0.000 0.381 80 F C 0.719 176.521 175.800 0.003 0.000 0.603 80 F CA 0.782 58.784 58.000 0.004 0.000 1.335 80 F CB -1.376 37.626 39.000 0.003 0.000 1.836 80 F HN 0.353 nan 8.300 nan 0.000 0.290 81 R N 0.421 120.993 120.500 0.120 0.000 2.387 81 R HA 0.628 4.968 4.340 0.000 0.000 0.314 81 R C 0.590 176.914 176.300 0.040 0.000 0.958 81 R CA 0.064 56.210 56.100 0.077 0.000 0.846 81 R CB 1.045 31.384 30.300 0.064 0.000 1.147 81 R HN 0.024 nan 8.270 nan 0.000 0.447 82 T N 0.181 114.758 114.554 0.037 0.000 2.942 82 T HA -0.099 4.251 4.350 0.000 0.000 0.265 82 T C 1.057 175.766 174.700 0.016 0.000 1.062 82 T CA 1.205 63.319 62.100 0.023 0.000 1.139 82 T CB 0.067 68.950 68.868 0.025 0.000 0.883 82 T HN 0.631 nan 8.240 nan 0.000 0.468 83 T N 4.938 119.503 114.554 0.018 0.000 2.752 83 T HA 0.230 4.580 4.350 0.000 0.000 0.295 83 T C -2.591 172.116 174.700 0.012 0.000 0.923 83 T CA -1.956 60.153 62.100 0.014 0.000 1.112 83 T CB 0.416 69.294 68.868 0.016 0.000 0.884 83 T HN 0.016 nan 8.240 nan 0.000 0.525 84 P HA 0.290 nan 4.420 nan 0.000 0.275 84 P C -0.076 177.229 177.300 0.009 0.000 1.228 84 P CA -0.485 62.619 63.100 0.006 0.000 0.786 84 P CB 0.674 32.376 31.700 0.004 0.000 0.927 85 I N 1.588 122.163 120.570 0.009 0.000 2.648 85 I HA 0.054 4.224 4.170 0.000 0.000 0.284 85 I C 0.299 176.422 176.117 0.010 0.000 1.153 85 I CA 0.037 61.344 61.300 0.011 0.000 1.426 85 I CB 0.483 38.490 38.000 0.012 0.000 1.381 85 I HN 0.035 nan 8.210 nan 0.000 0.571 86 V N 7.714 127.635 119.914 0.012 0.000 2.409 86 V HA 0.366 4.486 4.120 0.000 0.000 0.290 86 V C -0.110 175.993 176.094 0.016 0.000 1.017 86 V CA -0.558 61.750 62.300 0.013 0.000 0.841 86 V CB 1.315 33.145 31.823 0.012 0.000 1.003 86 V HN 0.443 nan 8.190 nan 0.000 0.426 87 L N 3.855 125.090 121.223 0.020 0.000 2.275 87 L HA 0.392 4.732 4.340 0.000 0.000 0.288 87 L C 1.527 178.413 176.870 0.026 0.000 1.046 87 L CA -0.235 54.618 54.840 0.023 0.000 0.805 87 L CB 1.665 43.741 42.059 0.029 0.000 1.193 87 L HN 0.600 nan 8.230 nan 0.000 0.426 88 T N 0.185 114.752 114.554 0.021 0.000 2.821 88 T HA -0.092 4.258 4.350 0.000 0.000 0.267 88 T C 0.760 175.477 174.700 0.029 0.000 1.046 88 T CA 1.132 63.245 62.100 0.022 0.000 1.139 88 T CB 0.044 68.921 68.868 0.015 0.000 0.871 88 T HN 0.554 nan 8.240 nan 0.000 0.454 89 S N -1.178 114.539 115.700 0.029 0.000 2.579 89 S HA 0.607 5.077 4.470 0.000 0.000 0.272 89 S C -1.282 173.342 174.600 0.040 0.000 1.141 89 S CA -0.845 57.377 58.200 0.037 0.000 0.843 89 S CB 1.458 64.672 63.200 0.022 0.000 1.122 89 S HN 0.562 nan 8.310 nan 0.000 0.468 90 C N 2.878 122.213 119.300 0.059 0.000 3.288 90 C HA 0.729 5.189 4.460 0.000 0.000 0.318 90 C C -1.324 173.708 174.990 0.069 0.000 1.356 90 C CA -1.028 58.025 59.018 0.059 0.000 1.359 90 C CB -0.368 27.416 27.740 0.075 0.000 1.688 90 C HN 0.901 nan 8.230 nan 0.000 0.467 91 L N 1.971 123.228 121.223 0.057 0.000 2.417 91 L HA 0.627 4.967 4.340 0.000 0.000 0.268 91 L C -0.210 176.763 176.870 0.173 0.000 1.158 91 L CA -0.282 54.608 54.840 0.082 0.000 0.819 91 L CB 1.208 43.261 42.059 -0.010 0.000 1.112 91 L HN 0.627 nan 8.230 nan 0.000 0.458 92 V N 1.023 121.053 119.914 0.192 0.000 2.443 92 V HA 0.173 4.293 4.120 0.000 0.000 0.293 92 V C -0.553 175.649 176.094 0.180 0.000 1.021 92 V CA -0.681 61.711 62.300 0.154 0.000 0.848 92 V CB 1.696 33.451 31.823 -0.113 0.000 0.998 92 V HN 0.631 nan 8.190 nan 0.000 0.424 93 D N 3.527 124.040 120.400 0.189 0.000 2.352 93 D HA 0.122 4.762 4.640 0.000 0.000 0.245 93 D C 1.536 177.777 176.300 -0.099 0.000 1.224 93 D CA 0.274 54.248 54.000 -0.044 0.000 0.879 93 D CB 1.757 42.656 40.800 0.165 0.000 1.057 93 D HN 0.723 nan 8.370 nan 0.000 0.491 94 T N 1.203 115.624 114.554 -0.223 0.000 2.977 94 T HA -0.124 4.226 4.350 0.000 0.000 0.271 94 T C 1.314 175.937 174.700 -0.129 0.000 1.105 94 T CA 0.911 62.915 62.100 -0.160 0.000 1.116 94 T CB -0.044 68.704 68.868 -0.200 0.000 0.878 94 T HN 0.339 nan 8.240 nan 0.000 0.509 95 K N 0.818 121.143 120.400 -0.126 0.000 2.404 95 K HA 0.171 4.491 4.320 0.000 0.000 0.194 95 K C 0.174 176.781 176.600 0.012 0.000 1.023 95 K CA -0.109 56.146 56.287 -0.053 0.000 1.094 95 K CB 0.143 32.633 32.500 -0.016 0.000 0.841 95 K HN 0.221 nan 8.250 nan 0.000 0.523 96 N N 1.844 120.566 118.700 0.037 0.000 2.710 96 N HA -0.213 4.527 4.740 0.000 0.000 0.249 96 N C -0.176 175.371 175.510 0.063 0.000 1.059 96 N CA 0.613 53.701 53.050 0.064 0.000 0.720 96 N CB -1.075 37.434 38.487 0.036 0.000 0.983 96 N HN 0.348 nan 8.380 nan 0.000 0.544 97 N N -1.028 117.742 118.700 0.116 0.000 2.415 97 N HA 0.046 4.786 4.740 0.000 0.000 0.174 97 N C -0.087 175.370 175.510 -0.089 0.000 1.048 97 N CA 0.668 53.722 53.050 0.006 0.000 0.895 97 N CB 0.227 38.732 38.487 0.030 0.000 1.036 97 N HN 0.312 nan 8.380 nan 0.000 0.449 98 W N 0.757 122.111 121.300 0.090 0.000 2.600 98 W HA 0.695 5.355 4.660 -0.000 0.000 0.325 98 W C -0.755 175.828 176.519 0.107 0.000 1.034 98 W CA -0.875 56.540 57.345 0.116 0.000 1.226 98 W CB 1.287 30.861 29.460 0.190 0.000 1.379 98 W HN -0.191 nan 8.180 nan 0.000 0.466 99 A N 4.886 127.860 122.820 0.257 0.000 2.363 99 A HA 0.836 5.156 4.320 0.000 0.000 0.296 99 A C -1.186 176.509 177.584 0.186 0.000 1.237 99 A CA -0.558 51.591 52.037 0.187 0.000 0.773 99 A CB 0.248 19.310 19.000 0.102 0.000 1.153 99 A HN 0.633 nan 8.150 nan 0.000 0.473 100 I N 3.884 124.570 120.570 0.194 0.000 2.478 100 I HA 0.284 4.454 4.170 0.000 0.000 0.287 100 I C -0.744 175.435 176.117 0.104 0.000 1.042 100 I CA -0.665 60.738 61.300 0.172 0.000 1.067 100 I CB 1.840 39.972 38.000 0.219 0.000 1.233 100 I HN 0.414 nan 8.210 nan 0.000 0.431 101 I N 5.622 126.240 120.570 0.080 0.000 2.363 101 I HA 0.253 4.423 4.170 0.000 0.000 0.292 101 I C 1.009 177.153 176.117 0.045 0.000 1.075 101 I CA 0.387 61.720 61.300 0.055 0.000 1.333 101 I CB 0.325 38.352 38.000 0.045 0.000 1.415 101 I HN 0.636 nan 8.210 nan 0.000 0.502 102 G N 6.340 115.159 108.800 0.031 0.000 2.532 102 G HA2 0.348 4.308 3.960 0.000 0.000 0.291 102 G HA3 0.348 4.308 3.960 0.000 0.000 0.291 102 G C 0.914 175.821 174.900 0.011 0.000 1.349 102 G CA -0.515 44.594 45.100 0.014 0.000 1.038 102 G HN 0.562 nan 8.290 nan 0.000 0.518 103 R N -0.275 120.226 120.500 0.002 0.000 2.189 103 R HA -0.062 4.278 4.340 0.000 0.000 0.223 103 R C 2.109 178.412 176.300 0.004 0.000 1.092 103 R CA 1.367 57.470 56.100 0.004 0.000 0.989 103 R CB -0.094 30.205 30.300 -0.001 0.000 0.876 103 R HN 0.710 nan 8.270 nan 0.000 0.457 104 D N 1.148 121.548 120.400 0.001 0.000 2.104 104 D HA -0.187 4.453 4.640 0.000 0.000 0.194 104 D C 1.704 178.010 176.300 0.009 0.000 0.994 104 D CA 1.655 55.657 54.000 0.003 0.000 0.830 104 D CB -0.423 40.378 40.800 0.001 0.000 0.959 104 D HN 0.164 nan 8.370 nan 0.000 0.452 105 A N 0.646 123.474 122.820 0.013 0.000 1.872 105 A HA 0.024 4.344 4.320 0.000 0.000 0.214 105 A C 2.598 180.192 177.584 0.017 0.000 1.187 105 A CA 1.095 53.143 52.037 0.017 0.000 0.614 105 A CB -0.915 18.097 19.000 0.021 0.000 0.826 105 A HN 0.268 nan 8.150 nan 0.000 0.442 106 L N -0.608 120.626 121.223 0.018 0.000 2.131 106 L HA -0.256 4.084 4.340 0.000 0.000 0.210 106 L C 2.861 179.741 176.870 0.017 0.000 1.092 106 L CA 1.774 56.626 54.840 0.020 0.000 0.759 106 L CB -0.504 41.568 42.059 0.022 0.000 0.903 106 L HN 0.614 nan 8.230 nan 0.000 0.435 107 Q N 0.054 119.862 119.800 0.014 0.000 2.084 107 Q HA -0.255 4.085 4.340 0.000 0.000 0.202 107 Q C 2.197 178.204 176.000 0.012 0.000 0.978 107 Q CA 1.576 57.386 55.803 0.012 0.000 0.844 107 Q CB 0.014 28.757 28.738 0.009 0.000 0.898 107 Q HN 0.555 nan 8.270 nan 0.000 0.426 108 Q N -0.823 118.984 119.800 0.012 0.000 2.224 108 Q HA -0.128 4.212 4.340 0.000 0.000 0.203 108 Q C 2.102 178.110 176.000 0.014 0.000 0.970 108 Q CA 1.226 57.036 55.803 0.012 0.000 0.865 108 Q CB 0.082 28.827 28.738 0.012 0.000 0.922 108 Q HN 0.484 nan 8.270 nan 0.000 0.445 109 C N 0.461 119.770 119.300 0.016 0.000 2.522 109 C HA -0.005 4.455 4.460 0.000 0.000 0.271 109 C C 0.647 175.647 174.990 0.017 0.000 1.425 109 C CA -0.050 58.979 59.018 0.018 0.000 1.751 109 C CB -0.874 26.878 27.740 0.022 0.000 1.775 109 C HN 0.565 nan 8.230 nan 0.000 0.557 110 Q N -0.652 119.157 119.800 0.015 0.000 2.475 110 Q HA -0.167 4.173 4.340 0.000 0.000 0.280 110 Q C 0.545 176.554 176.000 0.016 0.000 1.234 110 Q CA 0.286 56.096 55.803 0.013 0.000 0.873 110 Q CB -1.691 27.053 28.738 0.010 0.000 1.256 110 Q HN 0.830 nan 8.270 nan 0.000 0.475 111 G N 0.160 108.972 108.800 0.020 0.000 2.527 111 G HA2 0.488 4.448 3.960 0.000 0.000 0.248 111 G HA3 0.488 4.448 3.960 0.000 0.000 0.248 111 G C 0.075 174.992 174.900 0.028 0.000 1.231 111 G CA 0.209 45.323 45.100 0.025 0.000 0.838 111 G HN 0.540 nan 8.290 nan 0.000 0.570 112 V N 0.271 120.207 119.914 0.036 0.000 3.049 112 V HA 0.712 4.832 4.120 0.000 0.000 0.309 112 V C -0.471 175.664 176.094 0.068 0.000 1.148 112 V CA -1.342 60.987 62.300 0.048 0.000 0.990 112 V CB 1.804 33.657 31.823 0.049 0.000 1.039 112 V HN 0.680 nan 8.190 nan 0.000 0.430 113 L N 3.153 124.421 121.223 0.075 0.000 2.307 113 L HA 0.590 4.930 4.340 0.000 0.000 0.282 113 L C -1.382 175.580 176.870 0.153 0.000 1.051 113 L CA -0.713 54.180 54.840 0.088 0.000 0.804 113 L CB 1.611 43.700 42.059 0.049 0.000 1.197 113 L HN 0.938 nan 8.230 nan 0.000 0.431 114 Y N 4.833 125.137 120.300 0.008 0.000 2.338 114 Y HA 0.506 5.056 4.550 0.000 0.000 0.333 114 Y C -1.523 174.381 175.900 0.006 0.000 0.968 114 Y CA -0.991 57.113 58.100 0.007 0.000 1.123 114 Y CB 1.343 39.807 38.460 0.007 0.000 1.165 114 Y HN 0.345 nan 8.280 nan 0.000 0.452 115 L N 8.763 129.631 121.223 -0.591 0.000 2.319 115 L HA 0.581 4.921 4.340 0.000 0.000 0.281 115 L C -1.882 174.505 176.870 -0.805 0.000 1.005 115 L CA -1.767 52.745 54.840 -0.547 0.000 0.828 115 L CB 0.773 42.687 42.059 -0.242 0.000 1.227 115 L HN 0.666 nan 8.230 nan 0.000 0.415 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 62.823 63.100 -0.462 0.000 0.800 116 P CB 0.000 31.589 31.700 -0.185 0.000 0.726