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 2b7f_1_C 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 0.000 177.311 177.300 0.018 0.000 1.155 1 P CA 0.000 63.108 63.100 0.014 0.000 0.800 1 P CB 0.000 31.718 31.700 0.029 0.000 0.726 2 V N 2.682 122.607 119.914 0.018 0.000 2.304 2 V HA 0.212 4.332 4.120 0.000 0.000 0.262 2 V C 0.396 176.510 176.094 0.033 0.000 1.061 2 V CA -0.302 62.015 62.300 0.028 0.000 0.872 2 V CB 0.351 32.189 31.823 0.025 0.000 1.077 2 V HN 0.389 nan 8.190 nan 0.000 0.480 3 I N 8.310 128.901 120.570 0.036 0.000 2.322 3 I HA 0.306 4.476 4.170 0.000 0.000 0.292 3 I C -1.717 174.421 176.117 0.036 0.000 1.060 3 I CA -1.298 60.023 61.300 0.035 0.000 1.309 3 I CB 0.665 38.685 38.000 0.033 0.000 1.415 3 I HN 0.451 nan 8.210 nan 0.000 0.492 4 P HA 0.312 nan 4.420 nan 0.000 0.271 4 P C -0.778 176.536 177.300 0.024 0.000 1.218 4 P CA -0.406 62.712 63.100 0.029 0.000 0.780 4 P CB 0.594 32.309 31.700 0.025 0.000 0.901 5 L N 2.306 123.540 121.223 0.019 0.000 2.322 5 L HA 0.592 4.932 4.340 0.000 0.000 0.279 5 L C -0.027 176.850 176.870 0.012 0.000 1.036 5 L CA -0.223 54.626 54.840 0.015 0.000 0.807 5 L CB 1.342 43.407 42.059 0.009 0.000 1.226 5 L HN 0.400 nan 8.230 nan 0.000 0.433 6 D N 2.834 123.242 120.400 0.014 0.000 2.931 6 D HA 0.248 4.888 4.640 0.000 0.000 0.215 6 D C -2.147 174.163 176.300 0.016 0.000 1.297 6 D CA -1.238 52.770 54.000 0.014 0.000 0.892 6 D CB 2.168 42.977 40.800 0.016 0.000 1.642 6 D HN 0.076 nan 8.370 nan 0.000 0.560 7 P HA 0.064 nan 4.420 nan 0.000 0.225 7 P C 0.739 178.052 177.300 0.022 0.000 1.148 7 P CA 0.580 63.691 63.100 0.018 0.000 0.779 7 P CB 0.290 31.999 31.700 0.014 0.000 0.780 8 A N -0.637 122.196 122.820 0.021 0.000 2.220 8 A HA 0.165 4.485 4.320 0.000 0.000 0.211 8 A C 1.047 178.647 177.584 0.027 0.000 1.176 8 A CA 0.034 52.085 52.037 0.023 0.000 0.834 8 A CB -0.018 18.993 19.000 0.019 0.000 0.868 8 A HN 0.097 nan 8.150 nan 0.000 0.488 9 R N 1.107 121.623 120.500 0.027 0.000 2.435 9 R HA 0.350 4.690 4.340 0.000 0.000 0.308 9 R C -0.897 175.424 176.300 0.034 0.000 0.975 9 R CA -0.676 55.442 56.100 0.030 0.000 0.867 9 R CB 1.474 31.790 30.300 0.026 0.000 1.171 9 R HN 0.266 nan 8.270 nan 0.000 0.470 10 R N 3.141 123.667 120.500 0.043 0.000 2.570 10 R HA 0.116 4.456 4.340 0.000 0.000 0.277 10 R C -2.039 174.287 176.300 0.043 0.000 1.039 10 R CA -1.364 54.765 56.100 0.048 0.000 1.065 10 R CB 0.094 30.434 30.300 0.068 0.000 0.964 10 R HN 0.354 nan 8.270 nan 0.000 0.428 11 P HA 0.126 nan 4.420 nan 0.000 0.287 11 P C -0.594 176.730 177.300 0.040 0.000 1.294 11 P CA -0.342 62.779 63.100 0.035 0.000 0.776 11 P CB 1.187 32.904 31.700 0.029 0.000 0.889 12 V N 2.115 122.053 119.914 0.041 0.000 2.962 12 V HA 0.696 4.816 4.120 0.000 0.000 0.313 12 V C -0.525 175.593 176.094 0.040 0.000 1.099 12 V CA -1.061 61.266 62.300 0.045 0.000 0.971 12 V CB 2.439 34.292 31.823 0.049 0.000 1.028 12 V HN 0.488 nan 8.190 nan 0.000 0.430 13 I N 1.467 122.060 120.570 0.039 0.000 2.934 13 I HA 0.601 4.771 4.170 0.000 0.000 0.306 13 I C -0.837 175.296 176.117 0.027 0.000 1.110 13 I CA -0.923 60.397 61.300 0.034 0.000 1.019 13 I CB 2.442 40.462 38.000 0.034 0.000 1.227 13 I HN 0.672 nan 8.210 nan 0.000 0.434 14 K N 4.796 125.207 120.400 0.017 0.000 2.211 14 K HA 0.699 5.019 4.320 0.000 0.000 0.275 14 K C -1.116 175.481 176.600 -0.006 0.000 1.024 14 K CA -0.500 55.789 56.287 0.003 0.000 0.887 14 K CB 1.736 34.230 32.500 -0.010 0.000 1.084 14 K HN 0.591 nan 8.250 nan 0.000 0.463 15 A N 2.848 125.666 122.820 -0.005 0.000 2.374 15 A HA 0.279 4.599 4.320 0.000 0.000 0.305 15 A C -0.729 176.845 177.584 -0.017 0.000 1.053 15 A CA -0.692 51.340 52.037 -0.008 0.000 0.726 15 A CB 1.243 20.246 19.000 0.005 0.000 1.229 15 A HN 0.699 nan 8.150 nan 0.000 0.431 16 Q N 1.791 121.576 119.800 -0.026 0.000 2.295 16 Q HA 0.497 4.837 4.340 0.000 0.000 0.259 16 Q C -1.201 174.782 176.000 -0.028 0.000 0.976 16 Q CA -0.126 55.659 55.803 -0.030 0.000 0.923 16 Q CB 0.743 29.460 28.738 -0.035 0.000 1.185 16 Q HN 0.550 nan 8.270 nan 0.000 0.410 17 V N 4.092 123.983 119.914 -0.038 0.000 2.417 17 V HA 0.199 4.319 4.120 0.000 0.000 0.291 17 V C -0.491 175.556 176.094 -0.078 0.000 1.024 17 V CA -0.779 61.490 62.300 -0.051 0.000 0.861 17 V CB 1.662 33.452 31.823 -0.055 0.000 0.985 17 V HN 0.730 nan 8.190 nan 0.000 0.436 18 D N 3.160 123.517 120.400 -0.071 0.000 2.427 18 D HA 0.222 4.862 4.640 0.000 0.000 0.226 18 D C 1.166 177.402 176.300 -0.107 0.000 1.076 18 D CA -0.126 53.824 54.000 -0.083 0.000 0.849 18 D CB 1.889 42.660 40.800 -0.049 0.000 1.052 18 D HN 0.685 nan 8.370 nan 0.000 0.515 19 T N 0.723 115.159 114.554 -0.197 0.000 3.148 19 T HA -0.052 4.298 4.350 0.000 0.000 0.253 19 T C 0.900 175.571 174.700 -0.049 0.000 1.134 19 T CA 0.253 62.224 62.100 -0.215 0.000 1.051 19 T CB -0.322 68.102 68.868 -0.741 0.000 0.959 19 T HN 0.596 nan 8.240 nan 0.000 0.525 20 Q N 0.376 120.140 119.800 -0.060 0.000 2.422 20 Q HA -0.216 4.124 4.340 0.000 0.000 0.245 20 Q C 0.834 176.826 176.000 -0.014 0.000 0.922 20 Q CA 1.338 57.122 55.803 -0.032 0.000 1.192 20 Q CB -2.602 26.135 28.738 -0.002 0.000 1.641 20 Q HN 0.884 nan 8.270 nan 0.000 0.552 21 T N -3.901 110.646 114.554 -0.011 0.000 3.084 21 T HA 0.431 4.781 4.350 0.000 0.000 0.270 21 T C 0.218 174.896 174.700 -0.038 0.000 1.008 21 T CA 0.453 62.569 62.100 0.026 0.000 0.900 21 T CB 0.626 69.597 68.868 0.172 0.000 1.084 21 T HN 0.439 nan 8.240 nan 0.000 0.538 22 S N -0.225 115.404 115.700 -0.119 0.000 2.683 22 S HA 0.295 4.765 4.470 0.000 0.000 0.264 22 S C -1.515 172.953 174.600 -0.220 0.000 1.066 22 S CA -1.237 56.850 58.200 -0.188 0.000 0.846 22 S CB -0.087 63.081 63.200 -0.053 0.000 1.114 22 S HN 0.404 nan 8.310 nan 0.000 0.476 23 H N 2.068 121.112 119.070 -0.042 0.000 2.964 23 H HA 0.381 4.937 4.556 0.000 0.000 0.328 23 H C -2.457 172.835 175.328 -0.059 0.000 1.030 23 H CA -0.059 55.964 56.048 -0.042 0.000 1.445 23 H CB -0.441 29.302 29.762 -0.031 0.000 1.449 23 H HN 0.317 nan 8.280 nan 0.000 0.581 24 P HA -0.073 nan 4.420 nan 0.000 0.261 24 P C -0.571 176.727 177.300 -0.004 0.000 1.165 24 P CA 0.606 63.700 63.100 -0.010 0.000 0.759 24 P CB 0.455 32.151 31.700 -0.008 0.000 0.772 25 K N 1.750 122.131 120.400 -0.032 0.000 2.270 25 K HA 0.402 4.722 4.320 0.000 0.000 0.255 25 K C -0.225 176.357 176.600 -0.031 0.000 0.936 25 K CA -0.663 55.608 56.287 -0.028 0.000 0.809 25 K CB 1.546 34.027 32.500 -0.032 0.000 1.131 25 K HN 0.240 nan 8.250 nan 0.000 0.427 26 T N 3.890 118.428 114.554 -0.026 0.000 2.794 26 T HA 0.342 4.692 4.350 0.000 0.000 0.296 26 T C 0.293 174.984 174.700 -0.015 0.000 0.949 26 T CA -0.341 61.744 62.100 -0.025 0.000 1.101 26 T CB -0.150 68.698 68.868 -0.032 0.000 0.905 26 T HN 0.482 nan 8.240 nan 0.000 0.516 27 I N -0.112 120.454 120.570 -0.006 0.000 3.108 27 I HA 0.697 4.867 4.170 0.000 0.000 0.312 27 I C -0.393 175.734 176.117 0.017 0.000 1.095 27 I CA -1.351 59.954 61.300 0.008 0.000 1.000 27 I CB 2.254 40.266 38.000 0.019 0.000 1.229 27 I HN 0.380 nan 8.210 nan 0.000 0.454 28 E N 2.124 122.341 120.200 0.028 0.000 2.227 28 E HA 0.676 5.026 4.350 0.000 0.000 0.282 28 E C -1.121 175.514 176.600 0.059 0.000 1.015 28 E CA -0.694 55.729 56.400 0.038 0.000 0.823 28 E CB 1.477 31.200 29.700 0.038 0.000 1.081 28 E HN 0.822 nan 8.360 nan 0.000 0.396 29 A N 4.343 127.199 122.820 0.060 0.000 2.414 29 A HA 0.410 4.730 4.320 0.000 0.000 0.306 29 A C -1.206 176.422 177.584 0.074 0.000 1.054 29 A CA -0.809 51.275 52.037 0.078 0.000 0.724 29 A CB 1.160 20.198 19.000 0.064 0.000 1.267 29 A HN 0.650 nan 8.150 nan 0.000 0.418 30 L N 1.899 123.178 121.223 0.093 0.000 2.490 30 L HA 0.304 4.644 4.340 0.000 0.000 0.274 30 L C -0.487 176.402 176.870 0.031 0.000 1.201 30 L CA 0.406 55.286 54.840 0.067 0.000 0.869 30 L CB 0.058 42.163 42.059 0.075 0.000 1.123 30 L HN 0.577 nan 8.230 nan 0.000 0.484 31 L N 5.339 126.576 121.223 0.024 0.000 2.268 31 L HA 0.325 4.665 4.340 0.000 0.000 0.289 31 L C -0.688 176.182 176.870 -0.002 0.000 1.064 31 L CA -0.131 54.716 54.840 0.013 0.000 0.824 31 L CB 0.605 42.677 42.059 0.020 0.000 1.202 31 L HN 0.628 nan 8.230 nan 0.000 0.433 32 D N 1.507 121.897 120.400 -0.018 0.000 2.358 32 D HA 0.092 4.732 4.640 0.000 0.000 0.253 32 D C 1.000 177.274 176.300 -0.043 0.000 1.288 32 D CA -0.390 53.586 54.000 -0.039 0.000 0.950 32 D CB 1.416 42.173 40.800 -0.071 0.000 1.197 32 D HN 0.493 nan 8.370 nan 0.000 0.550 33 T N -0.223 114.312 114.554 -0.032 0.000 3.072 33 T HA 0.090 4.440 4.350 0.000 0.000 0.266 33 T C 1.564 176.239 174.700 -0.041 0.000 1.127 33 T CA 0.573 62.655 62.100 -0.030 0.000 1.107 33 T CB 0.085 68.942 68.868 -0.017 0.000 0.910 33 T HN 0.308 nan 8.240 nan 0.000 0.513 34 G N 0.534 109.301 108.800 -0.054 0.000 3.314 34 G HA2 0.539 4.499 3.960 0.000 0.000 0.238 34 G HA3 0.539 4.499 3.960 0.000 0.000 0.238 34 G C 0.277 175.125 174.900 -0.087 0.000 1.184 34 G CA -0.106 44.955 45.100 -0.064 0.000 0.806 34 G HN 0.769 nan 8.290 nan 0.000 0.536 35 A N 0.349 123.116 122.820 -0.089 0.000 2.258 35 A HA 0.519 4.839 4.320 0.000 0.000 0.316 35 A C 0.802 178.334 177.584 -0.087 0.000 1.279 35 A CA -0.526 51.444 52.037 -0.111 0.000 0.876 35 A CB 0.858 19.782 19.000 -0.127 0.000 1.170 35 A HN 0.086 nan 8.150 nan 0.000 0.520 36 D N 1.939 122.285 120.400 -0.089 0.000 2.104 36 D HA -0.105 4.535 4.640 0.000 0.000 0.194 36 D C 0.966 177.227 176.300 -0.066 0.000 0.994 36 D CA 2.196 56.154 54.000 -0.071 0.000 0.830 36 D CB -0.079 40.678 40.800 -0.071 0.000 0.959 36 D HN 0.788 nan 8.370 nan 0.000 0.452 37 M N -1.555 117.993 119.600 -0.086 0.000 2.572 37 M HA 0.435 4.915 4.480 0.000 0.000 0.299 37 M C -0.527 175.727 176.300 -0.076 0.000 1.205 37 M CA -0.738 54.521 55.300 -0.069 0.000 0.876 37 M CB 2.278 34.844 32.600 -0.057 0.000 1.728 37 M HN -0.412 nan 8.290 nan 0.000 0.458 38 T N 1.907 116.436 114.554 -0.041 0.000 2.937 38 T HA 0.330 4.680 4.350 0.000 0.000 0.316 38 T C -0.315 174.379 174.700 -0.010 0.000 1.079 38 T CA -0.030 62.058 62.100 -0.021 0.000 1.131 38 T CB 0.414 69.286 68.868 0.007 0.000 1.000 38 T HN 0.481 nan 8.240 nan 0.000 0.549 39 V N 5.041 124.965 119.914 0.017 0.000 2.531 39 V HA 0.555 4.675 4.120 0.000 0.000 0.301 39 V C 0.035 176.222 176.094 0.155 0.000 1.034 39 V CA -0.866 61.482 62.300 0.080 0.000 0.865 39 V CB 1.432 33.293 31.823 0.063 0.000 0.995 39 V HN 0.774 nan 8.190 nan 0.000 0.424 40 I N 2.803 123.497 120.570 0.207 0.000 2.689 40 I HA 0.749 4.919 4.170 0.000 0.000 0.299 40 I C -2.831 173.455 176.117 0.282 0.000 1.059 40 I CA -2.793 58.635 61.300 0.214 0.000 1.055 40 I CB 2.853 40.947 38.000 0.155 0.000 1.243 40 I HN 0.340 nan 8.210 nan 0.000 0.425 41 P HA 0.216 nan 4.420 nan 0.000 0.276 41 P C 0.861 178.328 177.300 0.279 0.000 1.230 41 P CA -0.040 63.191 63.100 0.218 0.000 0.776 41 P CB 1.714 33.497 31.700 0.138 0.000 0.888 42 I N 2.945 123.661 120.570 0.243 0.000 2.399 42 I HA -0.300 3.870 4.170 0.000 0.000 0.254 42 I C 1.933 178.245 176.117 0.325 0.000 1.146 42 I CA 1.492 62.964 61.300 0.286 0.000 1.412 42 I CB -0.169 37.893 38.000 0.104 0.000 1.076 42 I HN 0.380 nan 8.210 nan 0.000 0.432 43 A N -0.012 122.916 122.820 0.180 0.000 2.259 43 A HA -0.061 4.259 4.320 0.000 0.000 0.212 43 A C 1.943 179.581 177.584 0.091 0.000 1.178 43 A CA 0.816 52.924 52.037 0.117 0.000 0.734 43 A CB -0.693 18.344 19.000 0.061 0.000 0.774 43 A HN 0.526 nan 8.150 nan 0.000 0.481 44 L N -1.435 119.829 121.223 0.069 0.000 2.592 44 L HA 0.215 4.555 4.340 0.000 0.000 0.227 44 L C -0.403 176.285 176.870 -0.303 0.000 1.127 44 L CA 0.099 54.846 54.840 -0.155 0.000 0.884 44 L CB -0.262 41.618 42.059 -0.298 0.000 1.065 44 L HN 0.311 nan 8.230 nan 0.000 0.457 45 F N -0.499 119.465 119.950 0.023 0.000 2.507 45 F HA 0.320 4.847 4.527 0.000 0.000 0.327 45 F C 1.033 176.842 175.800 0.015 0.000 1.068 45 F CA -1.042 56.968 58.000 0.017 0.000 0.965 45 F CB 1.306 40.316 39.000 0.017 0.000 1.192 45 F HN -0.173 nan 8.300 nan 0.000 0.476 46 S N -0.193 115.618 115.700 0.185 0.000 2.600 46 S HA 0.138 4.608 4.470 0.000 0.000 0.265 46 S C 0.797 175.461 174.600 0.107 0.000 1.325 46 S CA -0.553 57.715 58.200 0.113 0.000 1.002 46 S CB 1.044 64.289 63.200 0.074 0.000 0.921 46 S HN 0.570 nan 8.310 nan 0.000 0.554 47 S N 0.762 116.504 115.700 0.069 0.000 2.515 47 S HA -0.046 4.424 4.470 0.000 0.000 0.231 47 S C 1.585 176.206 174.600 0.034 0.000 0.987 47 S CA 0.753 58.983 58.200 0.049 0.000 0.936 47 S CB -0.707 62.514 63.200 0.034 0.000 0.766 47 S HN 0.800 nan 8.310 nan 0.000 0.528 48 N N 1.085 119.808 118.700 0.038 0.000 2.142 48 N HA -0.050 4.690 4.740 0.000 0.000 0.186 48 N C 0.031 175.553 175.510 0.020 0.000 1.023 48 N CA 0.854 53.920 53.050 0.027 0.000 0.852 48 N CB -0.083 38.421 38.487 0.029 0.000 0.998 48 N HN 0.171 nan 8.380 nan 0.000 0.424 49 T N 3.082 117.657 114.554 0.036 0.000 2.866 49 T HA 0.041 4.391 4.350 0.000 0.000 0.293 49 T C -2.334 172.344 174.700 -0.036 0.000 1.005 49 T CA -0.593 61.517 62.100 0.017 0.000 1.162 49 T CB 0.717 69.616 68.868 0.051 0.000 0.968 49 T HN 0.217 nan 8.240 nan 0.000 0.530 50 P HA 0.533 nan 4.420 nan 0.000 0.284 50 P C -0.980 176.273 177.300 -0.079 0.000 1.253 50 P CA -0.561 62.511 63.100 -0.046 0.000 0.800 50 P CB 0.903 32.589 31.700 -0.024 0.000 0.961 51 L N 2.101 123.271 121.223 -0.089 0.000 2.388 51 L HA 0.463 4.803 4.340 0.000 0.000 0.264 51 L C 0.193 177.026 176.870 -0.061 0.000 0.998 51 L CA -1.269 53.504 54.840 -0.111 0.000 0.817 51 L CB 2.095 44.046 42.059 -0.180 0.000 1.338 51 L HN 0.124 nan 8.230 nan 0.000 0.414 52 K N 1.794 122.167 120.400 -0.045 0.000 2.270 52 K HA 0.249 4.569 4.320 0.000 0.000 0.276 52 K C -0.317 176.281 176.600 -0.005 0.000 1.023 52 K CA -0.383 55.893 56.287 -0.019 0.000 0.955 52 K CB 0.258 32.752 32.500 -0.010 0.000 0.975 52 K HN 0.316 nan 8.250 nan 0.000 0.471 53 N N 0.635 119.337 118.700 0.004 0.000 2.416 53 N HA 0.125 4.865 4.740 0.000 0.000 0.246 53 N C -0.149 175.378 175.510 0.029 0.000 1.260 53 N CA 0.446 53.508 53.050 0.019 0.000 0.897 53 N CB 0.730 39.227 38.487 0.016 0.000 1.110 53 N HN 0.527 nan 8.380 nan 0.000 0.439 54 T N -1.480 113.103 114.554 0.049 0.000 2.831 54 T HA 0.378 4.728 4.350 0.000 0.000 0.333 54 T C -1.516 173.234 174.700 0.084 0.000 1.684 54 T CA -0.777 61.357 62.100 0.057 0.000 1.049 54 T CB 0.208 69.116 68.868 0.067 0.000 1.518 54 T HN 0.492 nan 8.240 nan 0.000 0.491 55 S N 1.592 117.330 115.700 0.064 0.000 2.532 55 S HA 0.901 5.371 4.470 0.000 0.000 0.301 55 S C -0.985 173.648 174.600 0.054 0.000 1.083 55 S CA -0.606 57.638 58.200 0.074 0.000 1.025 55 S CB 1.682 64.907 63.200 0.042 0.000 1.056 55 S HN 0.726 nan 8.310 nan 0.000 0.494 56 V N 2.754 122.717 119.914 0.082 0.000 2.709 56 V HA 0.491 4.611 4.120 0.000 0.000 0.308 56 V C -0.562 175.535 176.094 0.004 0.000 1.062 56 V CA -0.853 61.440 62.300 -0.013 0.000 0.901 56 V CB 1.834 33.548 31.823 -0.182 0.000 1.003 56 V HN 0.981 nan 8.190 nan 0.000 0.425 57 L N 3.363 124.564 121.223 -0.037 0.000 2.292 57 L HA 0.892 5.232 4.340 0.000 0.000 0.284 57 L C 0.318 177.159 176.870 -0.048 0.000 1.065 57 L CA 0.142 54.965 54.840 -0.028 0.000 0.806 57 L CB 1.322 43.364 42.059 -0.030 0.000 1.175 57 L HN 0.876 nan 8.230 nan 0.000 0.431 58 G N 2.439 111.225 108.800 -0.022 0.000 2.734 58 G HA2 0.449 4.409 3.960 0.000 0.000 0.293 58 G HA3 0.449 4.409 3.960 0.000 0.000 0.293 58 G C 0.268 175.165 174.900 -0.005 0.000 1.422 58 G CA 0.166 45.247 45.100 -0.031 0.000 1.177 58 G HN 1.022 nan 8.290 nan 0.000 0.565 59 A N 1.260 124.073 122.820 -0.012 0.000 1.380 59 A HA -0.323 3.997 4.320 0.000 0.000 0.394 59 A C 2.727 180.320 177.584 0.016 0.000 5.391 59 A CA 3.413 55.452 52.037 0.003 0.000 1.071 59 A CB -1.497 17.507 19.000 0.007 0.000 1.274 59 A HN 2.362 nan 8.150 nan 0.000 0.674 60 G N -1.512 107.306 108.800 0.030 0.000 2.499 60 G HA2 0.358 4.318 3.960 0.000 0.000 0.221 60 G HA3 0.358 4.318 3.960 0.000 0.000 0.221 60 G C 1.787 176.692 174.900 0.009 0.000 1.109 60 G CA 1.687 46.803 45.100 0.026 0.000 0.749 60 G HN 2.543 nan 8.290 nan 0.000 0.568 61 G N -1.223 107.580 108.800 0.005 0.000 2.610 61 G HA2 -0.155 3.805 3.960 0.000 0.000 0.304 61 G HA3 -0.155 3.805 3.960 0.000 0.000 0.304 61 G C -0.323 174.575 174.900 -0.003 0.000 1.309 61 G CA 0.023 45.122 45.100 -0.002 0.000 0.906 61 G HN 0.619 nan 8.290 nan 0.000 0.521 62 Q N 0.393 120.191 119.800 -0.005 0.000 2.423 62 Q HA 0.475 4.815 4.340 0.000 0.000 0.235 62 Q C 0.577 176.575 176.000 -0.003 0.000 1.100 62 Q CA 0.355 56.158 55.803 0.001 0.000 0.908 62 Q CB 0.205 28.944 28.738 0.002 0.000 1.312 62 Q HN 0.811 nan 8.270 nan 0.000 0.497 63 T N 2.684 117.242 114.554 0.006 0.000 2.851 63 T HA 0.099 4.449 4.350 0.000 0.000 0.298 63 T C 0.682 175.413 174.700 0.053 0.000 0.977 63 T CA -0.172 61.907 62.100 -0.035 0.000 1.126 63 T CB 0.947 69.726 68.868 -0.149 0.000 0.916 63 T HN 0.672 nan 8.240 nan 0.000 0.529 64 Q N 2.623 122.445 119.800 0.036 0.000 2.350 64 Q HA 0.127 4.467 4.340 0.000 0.000 0.225 64 Q C 0.349 176.402 176.000 0.088 0.000 0.878 64 Q CA 0.426 56.268 55.803 0.065 0.000 0.935 64 Q CB 0.751 29.513 28.738 0.040 0.000 1.099 64 Q HN 0.744 nan 8.270 nan 0.000 0.527 65 D N -1.467 119.002 120.400 0.115 0.000 2.502 65 D HA 0.071 4.711 4.640 0.000 0.000 0.232 65 D C 1.334 177.696 176.300 0.104 0.000 1.137 65 D CA 0.009 54.075 54.000 0.110 0.000 0.827 65 D CB 0.264 41.120 40.800 0.092 0.000 1.141 65 D HN 0.316 nan 8.370 nan 0.000 0.517 66 H N -0.509 118.469 119.070 -0.154 0.000 2.423 66 H HA 0.001 4.557 4.556 0.000 0.000 0.297 66 H C 0.131 175.111 175.328 -0.581 0.000 1.075 66 H CA 0.686 56.490 56.048 -0.406 0.000 1.342 66 H CB 0.367 29.756 29.762 -0.620 0.000 1.395 66 H HN 0.047 nan 8.280 nan 0.000 0.530 67 F N 0.336 120.382 119.950 0.160 0.000 2.523 67 F HA 0.436 4.963 4.527 0.000 0.000 0.329 67 F C 0.352 176.176 175.800 0.040 0.000 1.061 67 F CA -0.832 57.222 58.000 0.090 0.000 0.967 67 F CB 1.693 40.740 39.000 0.079 0.000 1.218 67 F HN -0.263 nan 8.300 nan 0.000 0.480 68 K N 1.027 121.549 120.400 0.203 0.000 2.372 68 K HA 0.722 5.042 4.320 0.000 0.000 0.251 68 K C -1.547 175.092 176.600 0.065 0.000 1.055 68 K CA -1.000 55.336 56.287 0.083 0.000 0.879 68 K CB 2.806 35.303 32.500 -0.006 0.000 1.384 68 K HN 0.439 nan 8.250 nan 0.000 0.465 69 L N 0.678 121.909 121.223 0.013 0.000 2.319 69 L HA 0.403 4.743 4.340 0.000 0.000 0.267 69 L C 0.186 177.035 176.870 -0.036 0.000 1.011 69 L CA -0.624 54.219 54.840 0.005 0.000 0.818 69 L CB 2.167 44.232 42.059 0.010 0.000 1.316 69 L HN 0.798 nan 8.230 nan 0.000 0.432 70 T N -2.604 111.943 114.554 -0.012 0.000 2.899 70 T HA 0.235 4.585 4.350 0.000 0.000 0.284 70 T C 0.792 175.498 174.700 0.010 0.000 1.004 70 T CA -0.086 62.009 62.100 -0.009 0.000 1.043 70 T CB 1.488 70.411 68.868 0.092 0.000 1.013 70 T HN 0.675 nan 8.240 nan 0.000 0.518 71 S N 0.914 116.621 115.700 0.012 0.000 2.506 71 S HA 0.288 4.758 4.470 0.000 0.000 0.219 71 S C 0.547 175.165 174.600 0.030 0.000 1.031 71 S CA -0.601 57.608 58.200 0.015 0.000 0.911 71 S CB -0.302 62.901 63.200 0.004 0.000 0.812 71 S HN 0.628 nan 8.310 nan 0.000 0.497 72 L N 1.943 123.197 121.223 0.052 0.000 2.375 72 L HA 0.566 4.906 4.340 0.000 0.000 0.268 72 L C -2.541 174.366 176.870 0.062 0.000 1.058 72 L CA -2.669 52.203 54.840 0.055 0.000 0.803 72 L CB 0.633 42.731 42.059 0.065 0.000 1.212 72 L HN -0.006 nan 8.230 nan 0.000 0.451 73 P HA 0.111 nan 4.420 nan 0.000 0.271 73 P C -1.037 176.295 177.300 0.053 0.000 1.244 73 P CA -0.237 62.889 63.100 0.044 0.000 0.793 73 P CB 0.697 32.413 31.700 0.027 0.000 0.984 74 V N 2.063 122.004 119.914 0.047 0.000 2.483 74 V HA 0.312 4.432 4.120 0.000 0.000 0.297 74 V C -0.116 175.988 176.094 0.017 0.000 1.027 74 V CA -0.534 61.789 62.300 0.039 0.000 0.855 74 V CB 1.296 33.159 31.823 0.066 0.000 0.995 74 V HN 0.305 nan 8.190 nan 0.000 0.424 75 L N 5.920 127.143 121.223 0.000 0.000 2.322 75 L HA 0.678 5.018 4.340 0.000 0.000 0.279 75 L C -0.651 176.214 176.870 -0.008 0.000 1.036 75 L CA -0.528 54.311 54.840 -0.003 0.000 0.807 75 L CB 1.656 43.712 42.059 -0.006 0.000 1.226 75 L HN 0.441 nan 8.230 nan 0.000 0.433 76 I N 2.591 123.159 120.570 -0.003 0.000 2.499 76 I HA 0.435 4.605 4.170 0.000 0.000 0.288 76 I C -0.396 175.719 176.117 -0.003 0.000 1.048 76 I CA -0.519 60.779 61.300 -0.004 0.000 1.062 76 I CB 2.365 40.367 38.000 0.003 0.000 1.238 76 I HN 0.577 nan 8.210 nan 0.000 0.426 77 R N 5.712 126.207 120.500 -0.009 0.000 2.445 77 R HA 0.709 5.049 4.340 0.000 0.000 0.308 77 R C -1.074 175.220 176.300 -0.010 0.000 0.961 77 R CA -0.624 55.471 56.100 -0.008 0.000 0.862 77 R CB 1.942 32.233 30.300 -0.015 0.000 1.144 77 R HN 0.507 nan 8.270 nan 0.000 0.447 78 L N 3.662 124.886 121.223 0.002 0.000 2.358 78 L HA 0.534 4.874 4.340 0.000 0.000 0.268 78 L C -2.031 174.842 176.870 0.005 0.000 1.032 78 L CA -2.472 52.374 54.840 0.010 0.000 0.805 78 L CB 1.615 43.692 42.059 0.029 0.000 1.253 78 L HN 0.345 nan 8.230 nan 0.000 0.452 79 P HA 0.058 nan 4.420 nan 0.000 0.263 79 P C -0.712 176.640 177.300 0.085 0.000 1.195 79 P CA 0.282 63.342 63.100 -0.067 0.000 0.762 79 P CB -0.017 31.668 31.700 -0.025 0.000 0.799 80 F N 0.786 120.738 119.950 0.003 0.000 2.796 80 F HA -0.209 4.318 4.527 0.000 0.000 0.285 80 F C 0.448 176.249 175.800 0.002 0.000 0.742 80 F CA 0.544 58.545 58.000 0.002 0.000 1.460 80 F CB -1.292 37.709 39.000 0.002 0.000 1.656 80 F HN 0.347 nan 8.300 nan 0.000 0.390 81 R N -0.924 119.639 120.500 0.105 0.000 2.621 81 R HA 0.644 4.984 4.340 0.000 0.000 0.284 81 R C 0.570 176.889 176.300 0.032 0.000 0.998 81 R CA -0.119 56.023 56.100 0.071 0.000 0.895 81 R CB 1.223 31.559 30.300 0.061 0.000 1.195 81 R HN -0.036 nan 8.270 nan 0.000 0.450 82 T N -0.274 114.298 114.554 0.030 0.000 2.976 82 T HA -0.025 4.325 4.350 0.000 0.000 0.257 82 T C 0.673 175.381 174.700 0.012 0.000 1.051 82 T CA 0.872 62.981 62.100 0.015 0.000 1.141 82 T CB 0.044 68.921 68.868 0.015 0.000 0.881 82 T HN 0.496 nan 8.240 nan 0.000 0.461 83 T N 4.974 119.538 114.554 0.017 0.000 2.758 83 T HA 0.175 4.525 4.350 0.000 0.000 0.281 83 T C -2.403 172.303 174.700 0.011 0.000 0.963 83 T CA -0.726 61.382 62.100 0.014 0.000 1.201 83 T CB 0.285 69.162 68.868 0.016 0.000 0.906 83 T HN 0.192 nan 8.240 nan 0.000 0.528 84 P HA 0.346 nan 4.420 nan 0.000 0.284 84 P C 0.051 177.355 177.300 0.007 0.000 1.253 84 P CA -0.720 62.383 63.100 0.005 0.000 0.800 84 P CB 0.478 32.179 31.700 0.002 0.000 0.961 85 I N 1.699 122.273 120.570 0.008 0.000 2.618 85 I HA 0.045 4.215 4.170 0.000 0.000 0.284 85 I C 0.207 176.328 176.117 0.008 0.000 1.146 85 I CA 0.119 61.424 61.300 0.008 0.000 1.425 85 I CB 0.287 38.292 38.000 0.009 0.000 1.383 85 I HN -0.001 nan 8.210 nan 0.000 0.562 86 V N 7.984 127.903 119.914 0.008 0.000 2.409 86 V HA 0.389 4.509 4.120 0.000 0.000 0.291 86 V C 0.002 176.102 176.094 0.011 0.000 1.020 86 V CA -0.553 61.752 62.300 0.010 0.000 0.848 86 V CB 1.539 33.368 31.823 0.009 0.000 0.990 86 V HN 0.445 nan 8.190 nan 0.000 0.430 87 L N 4.238 125.470 121.223 0.016 0.000 2.296 87 L HA 0.394 4.734 4.340 0.000 0.000 0.286 87 L C 1.398 178.282 176.870 0.022 0.000 1.023 87 L CA -0.341 54.510 54.840 0.018 0.000 0.812 87 L CB 1.800 43.872 42.059 0.022 0.000 1.223 87 L HN 0.606 nan 8.230 nan 0.000 0.421 88 T N 0.167 114.732 114.554 0.017 0.000 2.833 88 T HA -0.086 4.264 4.350 0.000 0.000 0.269 88 T C 0.748 175.463 174.700 0.026 0.000 1.054 88 T CA 1.131 63.242 62.100 0.018 0.000 1.135 88 T CB 0.042 68.917 68.868 0.012 0.000 0.869 88 T HN 0.524 nan 8.240 nan 0.000 0.466 89 S N -1.062 114.653 115.700 0.026 0.000 2.550 89 S HA 0.590 5.060 4.470 0.000 0.000 0.270 89 S C -1.319 173.303 174.600 0.036 0.000 1.145 89 S CA -0.925 57.295 58.200 0.034 0.000 0.852 89 S CB 1.189 64.401 63.200 0.020 0.000 1.119 89 S HN 0.582 nan 8.310 nan 0.000 0.465 90 C N 2.028 121.361 119.300 0.055 0.000 3.288 90 C HA 0.750 5.210 4.460 0.000 0.000 0.318 90 C C -1.003 174.025 174.990 0.063 0.000 1.356 90 C CA -1.208 57.840 59.018 0.050 0.000 1.359 90 C CB -0.453 27.323 27.740 0.061 0.000 1.688 90 C HN 0.858 nan 8.230 nan 0.000 0.467 91 L N 1.480 122.727 121.223 0.040 0.000 2.436 91 L HA 0.662 5.002 4.340 0.000 0.000 0.265 91 L C -0.136 176.833 176.870 0.164 0.000 1.168 91 L CA -0.262 54.616 54.840 0.063 0.000 0.815 91 L CB 0.907 42.931 42.059 -0.060 0.000 1.109 91 L HN 0.638 nan 8.230 nan 0.000 0.462 92 V N 0.375 120.420 119.914 0.218 0.000 2.540 92 V HA 0.220 4.340 4.120 0.000 0.000 0.302 92 V C -0.659 175.641 176.094 0.343 0.000 1.035 92 V CA -0.655 61.788 62.300 0.239 0.000 0.873 92 V CB 1.799 33.640 31.823 0.030 0.000 0.992 92 V HN 0.619 nan 8.190 nan 0.000 0.428 93 D N 3.086 123.695 120.400 0.348 0.000 2.380 93 D HA 0.198 4.838 4.640 0.000 0.000 0.230 93 D C 1.403 177.747 176.300 0.073 0.000 1.154 93 D CA 0.160 54.319 54.000 0.265 0.000 0.859 93 D CB 1.717 42.761 40.800 0.407 0.000 1.045 93 D HN 0.736 nan 8.370 nan 0.000 0.495 94 T N 1.149 115.669 114.554 -0.057 0.000 2.995 94 T HA -0.072 4.278 4.350 0.000 0.000 0.269 94 T C 1.421 176.050 174.700 -0.118 0.000 1.091 94 T CA 0.507 62.556 62.100 -0.085 0.000 1.128 94 T CB 0.089 68.883 68.868 -0.123 0.000 0.891 94 T HN 0.099 nan 8.240 nan 0.000 0.492 95 K N 1.227 121.525 120.400 -0.170 0.000 2.486 95 K HA 0.152 4.472 4.320 0.000 0.000 0.194 95 K C 0.743 177.278 176.600 -0.108 0.000 1.033 95 K CA -0.062 56.124 56.287 -0.168 0.000 1.004 95 K CB -0.522 31.844 32.500 -0.223 0.000 0.798 95 K HN 0.324 nan 8.250 nan 0.000 0.495 96 N N 1.249 119.922 118.700 -0.045 0.000 2.693 96 N HA -0.203 4.537 4.740 0.000 0.000 0.249 96 N C 0.066 175.534 175.510 -0.070 0.000 1.119 96 N CA 0.767 53.810 53.050 -0.011 0.000 0.717 96 N CB -1.339 37.140 38.487 -0.013 0.000 1.071 96 N HN 0.335 nan 8.380 nan 0.000 0.555 97 N N -1.176 117.424 118.700 -0.167 0.000 2.354 97 N HA 0.038 4.778 4.740 0.000 0.000 0.179 97 N C -0.070 175.225 175.510 -0.358 0.000 1.021 97 N CA 1.021 53.810 53.050 -0.435 0.000 0.887 97 N CB 0.143 38.087 38.487 -0.904 0.000 0.974 97 N HN 0.394 nan 8.380 nan 0.000 0.437 98 W N -0.261 121.095 121.300 0.093 0.000 2.839 98 W HA 0.698 5.358 4.660 0.000 0.000 0.334 98 W C -1.226 175.354 176.519 0.102 0.000 1.064 98 W CA -1.114 56.297 57.345 0.111 0.000 1.236 98 W CB 1.634 31.200 29.460 0.178 0.000 1.405 98 W HN -0.269 nan 8.180 nan 0.000 0.478 99 A N 4.903 127.976 122.820 0.421 0.000 2.410 99 A HA 0.792 5.112 4.320 0.000 0.000 0.289 99 A C -1.266 176.430 177.584 0.188 0.000 1.200 99 A CA -0.500 51.682 52.037 0.242 0.000 0.751 99 A CB 0.363 19.460 19.000 0.162 0.000 1.161 99 A HN 0.624 nan 8.150 nan 0.000 0.459 100 I N 3.533 124.171 120.570 0.114 0.000 2.447 100 I HA 0.330 4.500 4.170 0.000 0.000 0.287 100 I C -0.513 175.612 176.117 0.013 0.000 1.023 100 I CA -0.465 60.851 61.300 0.025 0.000 1.083 100 I CB 1.908 39.858 38.000 -0.082 0.000 1.245 100 I HN 0.470 nan 8.210 nan 0.000 0.434 101 I N 5.743 126.320 120.570 0.011 0.000 2.308 101 I HA 0.258 4.428 4.170 0.000 0.000 0.293 101 I C 0.924 177.032 176.117 -0.015 0.000 1.078 101 I CA 0.343 61.645 61.300 0.004 0.000 1.292 101 I CB 0.614 38.621 38.000 0.013 0.000 1.423 101 I HN 0.690 nan 8.210 nan 0.000 0.493 102 G N 6.050 114.834 108.800 -0.026 0.000 2.583 102 G HA2 0.336 4.296 3.960 0.000 0.000 0.280 102 G HA3 0.336 4.296 3.960 0.000 0.000 0.280 102 G C 0.891 175.775 174.900 -0.026 0.000 1.376 102 G CA -0.457 44.620 45.100 -0.039 0.000 1.043 102 G HN 0.547 nan 8.290 nan 0.000 0.538 103 R N -0.219 120.263 120.500 -0.031 0.000 2.148 103 R HA -0.058 4.282 4.340 0.000 0.000 0.227 103 R C 2.211 178.502 176.300 -0.015 0.000 1.103 103 R CA 1.449 57.536 56.100 -0.021 0.000 0.983 103 R CB -0.199 30.087 30.300 -0.023 0.000 0.874 103 R HN 0.698 nan 8.270 nan 0.000 0.451 104 D N 1.205 121.594 120.400 -0.018 0.000 2.133 104 D HA -0.225 4.415 4.640 0.000 0.000 0.192 104 D C 1.663 177.960 176.300 -0.004 0.000 1.001 104 D CA 1.809 55.802 54.000 -0.011 0.000 0.844 104 D CB -0.392 40.402 40.800 -0.011 0.000 0.944 104 D HN 0.203 nan 8.370 nan 0.000 0.447 105 A N 0.269 123.088 122.820 -0.003 0.000 1.898 105 A HA 0.094 4.414 4.320 0.000 0.000 0.214 105 A C 2.527 180.113 177.584 0.004 0.000 1.183 105 A CA 0.870 52.909 52.037 0.003 0.000 0.622 105 A CB -0.815 18.188 19.000 0.005 0.000 0.824 105 A HN 0.262 nan 8.150 nan 0.000 0.444 106 L N -0.553 120.670 121.223 0.001 0.000 2.042 106 L HA -0.283 4.057 4.340 0.000 0.000 0.210 106 L C 2.886 179.759 176.870 0.004 0.000 1.076 106 L CA 1.926 56.768 54.840 0.004 0.000 0.749 106 L CB -0.606 41.453 42.059 0.001 0.000 0.893 106 L HN 0.606 nan 8.230 nan 0.000 0.432 107 Q N 0.125 119.926 119.800 0.001 0.000 2.045 107 Q HA -0.308 4.032 4.340 0.000 0.000 0.206 107 Q C 2.243 178.245 176.000 0.003 0.000 0.991 107 Q CA 2.051 57.855 55.803 0.001 0.000 0.851 107 Q CB -0.073 28.664 28.738 -0.001 0.000 0.911 107 Q HN 0.528 nan 8.270 nan 0.000 0.418 108 Q N -0.796 119.006 119.800 0.004 0.000 2.224 108 Q HA -0.124 4.217 4.340 0.000 0.000 0.203 108 Q C 2.263 178.268 176.000 0.008 0.000 0.970 108 Q CA 1.312 57.118 55.803 0.006 0.000 0.865 108 Q CB 0.007 28.749 28.738 0.006 0.000 0.922 108 Q HN 0.686 nan 8.270 nan 0.000 0.445 109 C N -1.239 118.067 119.300 0.009 0.000 2.791 109 C HA 0.251 4.711 4.460 0.000 0.000 0.270 109 C C 0.515 175.512 174.990 0.011 0.000 1.257 109 C CA -0.447 58.578 59.018 0.012 0.000 1.699 109 C CB -0.174 27.576 27.740 0.017 0.000 1.904 109 C HN 0.474 nan 8.230 nan 0.000 0.603 110 Q N -0.029 119.775 119.800 0.008 0.000 2.506 110 Q HA -0.125 4.215 4.340 0.000 0.000 0.268 110 Q C 0.644 176.649 176.000 0.008 0.000 1.002 110 Q CA 0.708 56.515 55.803 0.006 0.000 1.052 110 Q CB -2.022 26.718 28.738 0.004 0.000 1.383 110 Q HN 0.944 nan 8.270 nan 0.000 0.537 111 G N 0.532 109.339 108.800 0.010 0.000 2.491 111 G HA2 0.385 4.345 3.960 0.000 0.000 0.238 111 G HA3 0.385 4.345 3.960 0.000 0.000 0.238 111 G C 0.396 175.306 174.900 0.016 0.000 1.277 111 G CA 0.345 45.453 45.100 0.014 0.000 0.851 111 G HN 0.468 nan 8.290 nan 0.000 0.573 112 V N -0.022 119.906 119.914 0.025 0.000 3.160 112 V HA 0.838 4.958 4.120 0.000 0.000 0.310 112 V C -1.019 175.108 176.094 0.055 0.000 1.181 112 V CA -1.406 60.916 62.300 0.036 0.000 1.047 112 V CB 1.868 33.714 31.823 0.039 0.000 1.068 112 V HN 0.714 nan 8.190 nan 0.000 0.441 113 L N 2.085 123.349 121.223 0.069 0.000 2.341 113 L HA 0.719 5.059 4.340 0.000 0.000 0.278 113 L C -1.346 175.611 176.870 0.146 0.000 1.005 113 L CA -0.671 54.216 54.840 0.078 0.000 0.818 113 L CB 1.571 43.653 42.059 0.038 0.000 1.259 113 L HN 0.903 nan 8.230 nan 0.000 0.418 114 Y N 5.497 125.795 120.300 -0.002 0.000 2.338 114 Y HA 0.636 5.186 4.550 0.000 0.000 0.333 114 Y C -1.628 174.271 175.900 -0.002 0.000 0.968 114 Y CA -1.185 56.914 58.100 -0.002 0.000 1.123 114 Y CB 1.287 39.746 38.460 -0.001 0.000 1.165 114 Y HN 0.498 nan 8.280 nan 0.000 0.452 115 L N 8.992 129.867 121.223 -0.581 0.000 2.295 115 L HA 0.481 4.821 4.340 0.000 0.000 0.281 115 L C -1.914 174.521 176.870 -0.725 0.000 1.018 115 L CA -1.830 52.690 54.840 -0.533 0.000 0.841 115 L CB 0.811 42.729 42.059 -0.235 0.000 1.218 115 L HN 0.598 nan 8.230 nan 0.000 0.424 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 62.857 63.100 -0.405 0.000 0.800 116 P CB 0.000 31.578 31.700 -0.204 0.000 0.726