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_A 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 0.000 177.313 177.300 0.021 0.000 1.155 1 P CA 0.000 63.111 63.100 0.018 0.000 0.800 1 P CB 0.000 31.716 31.700 0.026 0.000 0.726 2 V N 0.904 120.830 119.914 0.020 0.000 2.530 2 V HA 0.328 4.448 4.120 0.000 0.000 0.282 2 V C 0.496 176.610 176.094 0.034 0.000 1.048 2 V CA -0.103 62.215 62.300 0.030 0.000 0.997 2 V CB 0.522 32.364 31.823 0.032 0.000 0.987 2 V HN 0.296 nan 8.190 nan 0.000 0.477 3 I N 7.039 127.632 120.570 0.038 0.000 2.390 3 I HA 0.370 4.540 4.170 0.000 0.000 0.283 3 I C -2.165 173.973 176.117 0.034 0.000 1.016 3 I CA -1.659 59.662 61.300 0.035 0.000 1.151 3 I CB 1.742 39.762 38.000 0.033 0.000 1.293 3 I HN 0.500 nan 8.210 nan 0.000 0.458 4 P HA 0.330 nan 4.420 nan 0.000 0.275 4 P C -0.915 176.397 177.300 0.021 0.000 1.228 4 P CA -0.290 62.827 63.100 0.027 0.000 0.786 4 P CB 0.700 32.414 31.700 0.024 0.000 0.927 5 L N 2.535 123.767 121.223 0.015 0.000 2.307 5 L HA 0.533 4.873 4.340 0.000 0.000 0.284 5 L C -0.037 176.837 176.870 0.007 0.000 1.023 5 L CA -0.304 54.542 54.840 0.010 0.000 0.810 5 L CB 1.322 43.384 42.059 0.004 0.000 1.231 5 L HN 0.356 nan 8.230 nan 0.000 0.423 6 D N 4.411 124.817 120.400 0.009 0.000 2.890 6 D HA 0.260 4.900 4.640 0.000 0.000 0.233 6 D C -1.936 174.370 176.300 0.010 0.000 1.306 6 D CA -1.536 52.469 54.000 0.009 0.000 0.929 6 D CB 2.683 43.490 40.800 0.012 0.000 1.512 6 D HN 0.115 nan 8.370 nan 0.000 0.568 7 P HA -0.100 nan 4.420 nan 0.000 0.217 7 P C 0.892 178.201 177.300 0.015 0.000 1.148 7 P CA 0.846 63.951 63.100 0.009 0.000 0.828 7 P CB 0.261 31.965 31.700 0.006 0.000 0.783 8 A N -0.706 122.123 122.820 0.015 0.000 2.218 8 A HA 0.069 4.389 4.320 0.000 0.000 0.209 8 A C 1.144 178.742 177.584 0.022 0.000 1.168 8 A CA 0.177 52.225 52.037 0.018 0.000 0.804 8 A CB -0.322 18.688 19.000 0.016 0.000 0.834 8 A HN 0.151 nan 8.150 nan 0.000 0.482 9 R N 0.517 121.030 120.500 0.022 0.000 2.451 9 R HA 0.366 4.706 4.340 0.000 0.000 0.307 9 R C -0.954 175.363 176.300 0.028 0.000 0.965 9 R CA -0.590 55.525 56.100 0.026 0.000 0.865 9 R CB 1.611 31.925 30.300 0.023 0.000 1.174 9 R HN 0.269 nan 8.270 nan 0.000 0.455 10 R N 3.265 123.786 120.500 0.036 0.000 2.442 10 R HA 0.138 4.478 4.340 0.000 0.000 0.291 10 R C -2.001 174.320 176.300 0.035 0.000 1.069 10 R CA -1.515 54.608 56.100 0.038 0.000 1.022 10 R CB 0.313 30.646 30.300 0.056 0.000 0.976 10 R HN 0.322 nan 8.270 nan 0.000 0.443 11 P HA 0.049 nan 4.420 nan 0.000 0.279 11 P C -0.417 176.903 177.300 0.034 0.000 1.318 11 P CA -0.162 62.955 63.100 0.029 0.000 0.819 11 P CB 0.743 32.456 31.700 0.022 0.000 0.927 12 V N 2.245 122.182 119.914 0.037 0.000 3.019 12 V HA 0.731 4.851 4.120 0.000 0.000 0.317 12 V C -0.259 175.857 176.094 0.037 0.000 1.094 12 V CA -1.238 61.087 62.300 0.041 0.000 1.000 12 V CB 2.447 34.299 31.823 0.047 0.000 1.060 12 V HN 0.420 nan 8.190 nan 0.000 0.443 13 I N 0.486 121.077 120.570 0.035 0.000 2.913 13 I HA 0.536 4.706 4.170 0.000 0.000 0.302 13 I C -1.003 175.127 176.117 0.022 0.000 1.246 13 I CA -0.804 60.514 61.300 0.029 0.000 1.010 13 I CB 2.333 40.352 38.000 0.030 0.000 1.259 13 I HN 0.636 nan 8.210 nan 0.000 0.434 14 K N 5.313 125.718 120.400 0.008 0.000 2.276 14 K HA 0.664 4.984 4.320 0.000 0.000 0.285 14 K C -0.855 175.738 176.600 -0.012 0.000 1.062 14 K CA -0.350 55.933 56.287 -0.006 0.000 0.918 14 K CB 1.441 33.926 32.500 -0.025 0.000 1.055 14 K HN 0.593 nan 8.250 nan 0.000 0.477 15 A N 2.961 125.777 122.820 -0.006 0.000 2.371 15 A HA 0.307 4.627 4.320 0.000 0.000 0.311 15 A C -0.688 176.887 177.584 -0.015 0.000 1.068 15 A CA -0.698 51.334 52.037 -0.008 0.000 0.744 15 A CB 1.192 20.197 19.000 0.008 0.000 1.239 15 A HN 0.677 nan 8.150 nan 0.000 0.435 16 Q N 2.010 121.796 119.800 -0.023 0.000 2.314 16 Q HA 0.501 4.841 4.340 0.000 0.000 0.257 16 Q C -1.374 174.613 176.000 -0.022 0.000 0.975 16 Q CA -0.223 55.565 55.803 -0.026 0.000 0.933 16 Q CB 0.795 29.515 28.738 -0.030 0.000 1.195 16 Q HN 0.530 nan 8.270 nan 0.000 0.426 17 V N 4.430 124.326 119.914 -0.031 0.000 2.370 17 V HA 0.164 4.284 4.120 0.000 0.000 0.283 17 V C -0.386 175.666 176.094 -0.070 0.000 1.023 17 V CA -0.655 61.619 62.300 -0.044 0.000 0.857 17 V CB 1.530 33.323 31.823 -0.049 0.000 0.985 17 V HN 0.720 nan 8.190 nan 0.000 0.443 18 D N 3.433 123.795 120.400 -0.063 0.000 2.454 18 D HA 0.192 4.832 4.640 0.000 0.000 0.225 18 D C 1.255 177.493 176.300 -0.102 0.000 1.081 18 D CA -0.143 53.811 54.000 -0.076 0.000 0.864 18 D CB 1.790 42.565 40.800 -0.041 0.000 1.040 18 D HN 0.645 nan 8.370 nan 0.000 0.517 19 T N 0.561 114.995 114.554 -0.199 0.000 3.118 19 T HA -0.088 4.262 4.350 0.000 0.000 0.260 19 T C 0.902 175.560 174.700 -0.069 0.000 1.139 19 T CA 0.355 62.317 62.100 -0.230 0.000 1.085 19 T CB -0.306 68.122 68.868 -0.733 0.000 0.934 19 T HN 0.605 nan 8.240 nan 0.000 0.518 20 Q N 0.097 119.854 119.800 -0.070 0.000 2.452 20 Q HA -0.210 4.130 4.340 0.000 0.000 0.248 20 Q C 0.922 176.909 176.000 -0.023 0.000 0.874 20 Q CA 1.355 57.136 55.803 -0.037 0.000 1.208 20 Q CB -2.740 25.995 28.738 -0.004 0.000 1.569 20 Q HN 0.890 nan 8.270 nan 0.000 0.579 21 T N -4.111 110.423 114.554 -0.033 0.000 3.004 21 T HA 0.358 4.708 4.350 0.000 0.000 0.266 21 T C 0.340 175.019 174.700 -0.036 0.000 0.986 21 T CA 0.558 62.660 62.100 0.004 0.000 0.902 21 T CB 0.781 69.716 68.868 0.112 0.000 1.118 21 T HN 0.443 nan 8.240 nan 0.000 0.522 22 S N -0.157 115.489 115.700 -0.090 0.000 2.636 22 S HA 0.414 4.884 4.470 0.000 0.000 0.266 22 S C -1.316 173.215 174.600 -0.115 0.000 1.147 22 S CA -1.039 57.106 58.200 -0.090 0.000 0.815 22 S CB 0.595 63.767 63.200 -0.047 0.000 1.119 22 S HN 0.236 nan 8.310 nan 0.000 0.470 23 H N 1.527 120.569 119.070 -0.047 0.000 2.815 23 H HA 0.319 4.875 4.556 0.000 0.000 0.350 23 H C -2.308 172.981 175.328 -0.064 0.000 1.080 23 H CA -0.112 55.908 56.048 -0.046 0.000 1.433 23 H CB 0.306 30.048 29.762 -0.034 0.000 1.432 23 H HN 0.379 nan 8.280 nan 0.000 0.592 24 P HA 0.091 nan 4.420 nan 0.000 0.271 24 P C -0.245 177.056 177.300 0.001 0.000 1.218 24 P CA 0.019 63.120 63.100 0.001 0.000 0.780 24 P CB 0.887 32.589 31.700 0.003 0.000 0.901 25 K N 1.025 121.407 120.400 -0.029 0.000 2.375 25 K HA 0.446 4.766 4.320 0.000 0.000 0.249 25 K C -0.602 175.981 176.600 -0.028 0.000 0.942 25 K CA -0.549 55.722 56.287 -0.026 0.000 0.806 25 K CB 1.753 34.235 32.500 -0.030 0.000 1.227 25 K HN 0.243 nan 8.250 nan 0.000 0.430 26 T N 3.170 117.709 114.554 -0.026 0.000 2.743 26 T HA 0.495 4.845 4.350 0.000 0.000 0.293 26 T C 0.478 175.169 174.700 -0.015 0.000 0.945 26 T CA -0.520 61.566 62.100 -0.025 0.000 1.030 26 T CB -0.029 68.818 68.868 -0.034 0.000 0.912 26 T HN 0.517 nan 8.240 nan 0.000 0.483 27 I N -0.095 120.471 120.570 -0.006 0.000 3.002 27 I HA 0.702 4.872 4.170 0.000 0.000 0.310 27 I C -0.390 175.737 176.117 0.016 0.000 1.087 27 I CA -1.351 59.953 61.300 0.008 0.000 1.017 27 I CB 2.270 40.282 38.000 0.019 0.000 1.226 27 I HN 0.417 nan 8.210 nan 0.000 0.443 28 E N 2.571 122.786 120.200 0.026 0.000 2.200 28 E HA 0.666 5.016 4.350 0.000 0.000 0.283 28 E C -1.090 175.544 176.600 0.056 0.000 1.015 28 E CA -0.621 55.800 56.400 0.035 0.000 0.819 28 E CB 1.381 31.102 29.700 0.035 0.000 1.081 28 E HN 0.838 nan 8.360 nan 0.000 0.397 29 A N 4.365 127.219 122.820 0.057 0.000 2.401 29 A HA 0.449 4.769 4.320 0.000 0.000 0.310 29 A C -1.302 176.324 177.584 0.070 0.000 1.075 29 A CA -0.834 51.248 52.037 0.076 0.000 0.746 29 A CB 1.237 20.277 19.000 0.066 0.000 1.277 29 A HN 0.657 nan 8.150 nan 0.000 0.425 30 L N 2.071 123.345 121.223 0.085 0.000 2.360 30 L HA 0.403 4.743 4.340 0.000 0.000 0.276 30 L C -0.549 176.340 176.870 0.032 0.000 1.121 30 L CA 0.131 55.007 54.840 0.060 0.000 0.845 30 L CB 0.138 42.235 42.059 0.065 0.000 1.143 30 L HN 0.559 nan 8.230 nan 0.000 0.452 31 L N 5.411 126.649 121.223 0.024 0.000 2.325 31 L HA 0.266 4.606 4.340 0.000 0.000 0.284 31 L C -0.357 176.511 176.870 -0.003 0.000 1.089 31 L CA 0.018 54.865 54.840 0.013 0.000 0.836 31 L CB 0.263 42.333 42.059 0.018 0.000 1.184 31 L HN 0.602 nan 8.230 nan 0.000 0.444 32 D N 1.714 122.104 120.400 -0.017 0.000 2.404 32 D HA 0.076 4.716 4.640 0.000 0.000 0.267 32 D C 1.254 177.529 176.300 -0.040 0.000 1.194 32 D CA -0.374 53.602 54.000 -0.040 0.000 0.910 32 D CB 1.210 41.968 40.800 -0.069 0.000 1.090 32 D HN 0.564 nan 8.370 nan 0.000 0.511 33 T N -0.441 114.095 114.554 -0.030 0.000 2.946 33 T HA -0.048 4.302 4.350 0.000 0.000 0.271 33 T C 1.604 176.279 174.700 -0.041 0.000 1.104 33 T CA 0.880 62.963 62.100 -0.028 0.000 1.114 33 T CB -0.038 68.819 68.868 -0.018 0.000 0.867 33 T HN 0.291 nan 8.240 nan 0.000 0.513 34 G N 0.395 109.161 108.800 -0.056 0.000 3.233 34 G HA2 0.539 4.499 3.960 0.000 0.000 0.227 34 G HA3 0.539 4.499 3.960 0.000 0.000 0.227 34 G C 0.297 175.143 174.900 -0.090 0.000 1.175 34 G CA -0.055 45.003 45.100 -0.069 0.000 0.781 34 G HN 0.810 nan 8.290 nan 0.000 0.542 35 A N 0.324 123.090 122.820 -0.089 0.000 2.271 35 A HA 0.524 4.844 4.320 0.000 0.000 0.317 35 A C 0.719 178.253 177.584 -0.082 0.000 1.245 35 A CA -0.510 51.463 52.037 -0.107 0.000 0.857 35 A CB 0.853 19.784 19.000 -0.114 0.000 1.175 35 A HN 0.065 nan 8.150 nan 0.000 0.512 36 D N 1.429 121.777 120.400 -0.086 0.000 2.144 36 D HA -0.054 4.586 4.640 0.000 0.000 0.199 36 D C 0.564 176.829 176.300 -0.057 0.000 0.984 36 D CA 1.665 55.626 54.000 -0.065 0.000 0.834 36 D CB 0.095 40.855 40.800 -0.066 0.000 0.955 36 D HN 0.639 nan 8.370 nan 0.000 0.465 37 M N -0.330 119.225 119.600 -0.075 0.000 2.518 37 M HA 0.212 4.692 4.480 0.000 0.000 0.300 37 M C -0.894 175.373 176.300 -0.055 0.000 1.175 37 M CA -0.413 54.853 55.300 -0.056 0.000 0.890 37 M CB 2.432 34.996 32.600 -0.059 0.000 1.710 37 M HN -0.320 nan 8.290 nan 0.000 0.453 38 T N 2.373 116.917 114.554 -0.017 0.000 2.926 38 T HA 0.373 4.723 4.350 0.000 0.000 0.307 38 T C -0.766 173.952 174.700 0.031 0.000 1.059 38 T CA -0.254 61.851 62.100 0.009 0.000 1.122 38 T CB 0.445 69.331 68.868 0.031 0.000 0.972 38 T HN 0.443 nan 8.240 nan 0.000 0.545 39 V N 4.763 124.716 119.914 0.065 0.000 2.487 39 V HA 0.474 4.594 4.120 0.000 0.000 0.298 39 V C -0.484 175.735 176.094 0.209 0.000 1.028 39 V CA -0.899 61.487 62.300 0.144 0.000 0.860 39 V CB 1.624 33.547 31.823 0.166 0.000 0.991 39 V HN 0.666 nan 8.190 nan 0.000 0.427 40 I N 5.943 126.671 120.570 0.264 0.000 2.474 40 I HA 0.519 4.689 4.170 0.000 0.000 0.294 40 I C -2.536 173.785 176.117 0.340 0.000 1.005 40 I CA -2.911 58.560 61.300 0.285 0.000 1.113 40 I CB 2.064 40.261 38.000 0.329 0.000 1.289 40 I HN 0.361 nan 8.210 nan 0.000 0.436 41 P HA 0.233 nan 4.420 nan 0.000 0.271 41 P C 1.157 178.646 177.300 0.314 0.000 1.218 41 P CA -0.093 63.142 63.100 0.226 0.000 0.780 41 P CB 1.292 33.073 31.700 0.135 0.000 0.901 42 I N 2.140 122.843 120.570 0.222 0.000 2.614 42 I HA -0.229 3.941 4.170 0.000 0.000 0.258 42 I C 1.887 178.181 176.117 0.294 0.000 1.189 42 I CA 1.200 62.648 61.300 0.246 0.000 1.462 42 I CB -0.169 37.856 38.000 0.042 0.000 1.092 42 I HN 0.350 nan 8.210 nan 0.000 0.442 43 A N 0.614 123.536 122.820 0.169 0.000 2.076 43 A HA -0.167 4.153 4.320 0.000 0.000 0.220 43 A C 2.132 179.775 177.584 0.098 0.000 1.160 43 A CA 1.290 53.392 52.037 0.107 0.000 0.653 43 A CB -0.781 18.251 19.000 0.053 0.000 0.801 43 A HN 0.536 nan 8.150 nan 0.000 0.455 44 L N -1.693 119.587 121.223 0.096 0.000 2.478 44 L HA 0.064 4.404 4.340 0.000 0.000 0.223 44 L C -0.066 176.666 176.870 -0.231 0.000 1.140 44 L CA 0.078 54.859 54.840 -0.100 0.000 0.842 44 L CB -0.366 41.551 42.059 -0.238 0.000 0.953 44 L HN 0.287 nan 8.230 nan 0.000 0.452 45 F N -0.213 119.749 119.950 0.020 0.000 2.425 45 F HA 0.222 4.749 4.527 0.000 0.000 0.331 45 F C 1.155 176.961 175.800 0.010 0.000 1.085 45 F CA -1.092 56.917 58.000 0.015 0.000 1.028 45 F CB 1.067 40.077 39.000 0.017 0.000 1.177 45 F HN -0.161 nan 8.300 nan 0.000 0.487 46 S N 0.356 116.155 115.700 0.165 0.000 2.563 46 S HA 0.011 4.481 4.470 0.000 0.000 0.284 46 S C 0.994 175.655 174.600 0.100 0.000 1.331 46 S CA -0.282 57.977 58.200 0.099 0.000 1.047 46 S CB 0.832 64.071 63.200 0.064 0.000 0.859 46 S HN 0.660 nan 8.310 nan 0.000 0.514 47 S N 2.713 118.451 115.700 0.063 0.000 2.387 47 S HA -0.184 4.286 4.470 0.000 0.000 0.230 47 S C 1.788 176.408 174.600 0.034 0.000 1.035 47 S CA 1.356 59.582 58.200 0.044 0.000 1.014 47 S CB -0.743 62.473 63.200 0.028 0.000 0.836 47 S HN 0.790 nan 8.310 nan 0.000 0.466 48 N N 1.569 120.290 118.700 0.035 0.000 2.061 48 N HA -0.073 4.667 4.740 0.000 0.000 0.193 48 N C 0.584 176.109 175.510 0.025 0.000 1.030 48 N CA 1.322 54.388 53.050 0.026 0.000 0.856 48 N CB -0.981 37.521 38.487 0.025 0.000 1.023 48 N HN 0.574 nan 8.380 nan 0.000 0.424 49 T N 1.481 116.061 114.554 0.043 0.000 2.940 49 T HA 0.246 4.596 4.350 0.000 0.000 0.309 49 T C -2.417 172.285 174.700 0.003 0.000 1.056 49 T CA -1.234 60.891 62.100 0.041 0.000 1.137 49 T CB 0.710 69.635 68.868 0.096 0.000 0.976 49 T HN 0.059 nan 8.240 nan 0.000 0.547 50 P HA 0.472 nan 4.420 nan 0.000 0.276 50 P C -0.784 176.494 177.300 -0.037 0.000 1.235 50 P CA -0.389 62.702 63.100 -0.015 0.000 0.772 50 P CB 0.452 32.150 31.700 -0.003 0.000 0.871 51 L N 2.506 123.695 121.223 -0.056 0.000 2.333 51 L HA 0.548 4.888 4.340 0.000 0.000 0.263 51 L C 0.315 177.158 176.870 -0.046 0.000 1.014 51 L CA -1.073 53.720 54.840 -0.079 0.000 0.820 51 L CB 2.218 44.193 42.059 -0.140 0.000 1.352 51 L HN 0.183 nan 8.230 nan 0.000 0.421 52 K N 0.996 121.375 120.400 -0.035 0.000 2.123 52 K HA 0.389 4.709 4.320 0.000 0.000 0.259 52 K C -0.871 175.727 176.600 -0.004 0.000 0.960 52 K CA -0.964 55.315 56.287 -0.014 0.000 0.872 52 K CB 1.131 33.627 32.500 -0.005 0.000 1.079 52 K HN 0.357 nan 8.250 nan 0.000 0.440 53 N N 0.896 119.598 118.700 0.003 0.000 2.508 53 N HA 0.192 4.932 4.740 0.000 0.000 0.264 53 N C -0.346 175.181 175.510 0.028 0.000 1.216 53 N CA 0.295 53.355 53.050 0.016 0.000 0.943 53 N CB 1.351 39.846 38.487 0.013 0.000 1.113 53 N HN 0.526 nan 8.380 nan 0.000 0.447 54 T N -1.147 113.436 114.554 0.049 0.000 2.769 54 T HA 0.425 4.775 4.350 0.000 0.000 0.306 54 T C -1.417 173.328 174.700 0.076 0.000 1.400 54 T CA -0.574 61.558 62.100 0.052 0.000 1.007 54 T CB 0.923 69.821 68.868 0.049 0.000 1.392 54 T HN 0.301 nan 8.240 nan 0.000 0.500 55 S N 0.897 116.631 115.700 0.057 0.000 2.503 55 S HA 0.833 5.303 4.470 0.000 0.000 0.301 55 S C -1.385 173.239 174.600 0.040 0.000 1.087 55 S CA -0.415 57.822 58.200 0.061 0.000 1.042 55 S CB 1.014 64.236 63.200 0.036 0.000 1.043 55 S HN 0.596 nan 8.310 nan 0.000 0.489 56 V N 4.907 124.852 119.914 0.053 0.000 2.686 56 V HA 0.481 4.601 4.120 0.000 0.000 0.306 56 V C -1.300 174.785 176.094 -0.015 0.000 1.065 56 V CA -0.835 61.448 62.300 -0.027 0.000 0.894 56 V CB 1.815 33.567 31.823 -0.119 0.000 1.004 56 V HN 0.752 nan 8.190 nan 0.000 0.424 57 L N 4.506 125.697 121.223 -0.053 0.000 2.265 57 L HA 0.800 5.140 4.340 0.000 0.000 0.288 57 L C 0.748 177.575 176.870 -0.070 0.000 1.058 57 L CA 0.604 55.418 54.840 -0.043 0.000 0.809 57 L CB 0.811 42.843 42.059 -0.043 0.000 1.179 57 L HN 0.807 nan 8.230 nan 0.000 0.429 58 G N 1.237 110.009 108.800 -0.047 0.000 3.013 58 G HA2 0.578 4.538 3.960 0.000 0.000 0.278 58 G HA3 0.578 4.538 3.960 0.000 0.000 0.278 58 G C 0.612 175.484 174.900 -0.046 0.000 1.353 58 G CA -0.016 45.047 45.100 -0.063 0.000 1.043 58 G HN 0.657 nan 8.290 nan 0.000 0.523 59 A N -0.832 121.958 122.820 -0.050 0.000 1.940 59 A HA 0.113 4.433 4.320 0.000 0.000 0.219 59 A C 2.167 179.741 177.584 -0.016 0.000 1.176 59 A CA 2.271 54.288 52.037 -0.033 0.000 0.631 59 A CB -0.697 18.284 19.000 -0.032 0.000 0.814 59 A HN 1.352 nan 8.150 nan 0.000 0.446 60 G N -1.534 107.260 108.800 -0.010 0.000 3.383 60 G HA2 0.499 4.459 3.960 0.000 0.000 0.251 60 G HA3 0.499 4.459 3.960 0.000 0.000 0.251 60 G C 0.754 175.651 174.900 -0.006 0.000 1.203 60 G CA 0.582 45.680 45.100 -0.004 0.000 0.852 60 G HN 1.581 nan 8.290 nan 0.000 0.531 61 G N -0.606 108.189 108.800 -0.008 0.000 2.526 61 G HA2 -0.143 3.817 3.960 0.000 0.000 0.250 61 G HA3 -0.143 3.817 3.960 0.000 0.000 0.250 61 G C -0.422 174.479 174.900 0.002 0.000 1.289 61 G CA -0.401 44.697 45.100 -0.003 0.000 0.947 61 G HN 0.559 nan 8.290 nan 0.000 0.517 62 Q N -0.323 119.484 119.800 0.011 0.000 2.288 62 Q HA 0.560 4.900 4.340 0.000 0.000 0.254 62 Q C -0.219 175.809 176.000 0.047 0.000 0.932 62 Q CA 0.371 56.188 55.803 0.024 0.000 0.902 62 Q CB 0.924 29.675 28.738 0.021 0.000 1.203 62 Q HN 0.819 nan 8.270 nan 0.000 0.415 63 T N 2.670 117.272 114.554 0.081 0.000 2.848 63 T HA 0.272 4.622 4.350 0.000 0.000 0.285 63 T C -0.126 174.666 174.700 0.154 0.000 0.995 63 T CA -0.437 61.740 62.100 0.128 0.000 0.970 63 T CB 1.340 70.300 68.868 0.153 0.000 0.976 63 T HN 0.772 nan 8.240 nan 0.000 0.441 64 Q N 2.257 122.133 119.800 0.127 0.000 2.319 64 Q HA 0.156 4.496 4.340 0.000 0.000 0.209 64 Q C 0.490 176.552 176.000 0.104 0.000 0.884 64 Q CA 0.082 55.949 55.803 0.106 0.000 0.938 64 Q CB 0.675 29.452 28.738 0.065 0.000 1.098 64 Q HN 0.600 nan 8.270 nan 0.000 0.517 65 D N -0.352 120.120 120.400 0.121 0.000 2.394 65 D HA -0.013 4.627 4.640 0.000 0.000 0.226 65 D C 1.591 177.887 176.300 -0.007 0.000 0.990 65 D CA 0.645 54.673 54.000 0.047 0.000 0.902 65 D CB 0.107 40.911 40.800 0.008 0.000 1.038 65 D HN 0.279 nan 8.370 nan 0.000 0.499 66 H N -0.759 118.260 119.070 -0.085 0.000 2.389 66 H HA 0.004 4.560 4.556 0.000 0.000 0.299 66 H C 0.119 175.119 175.328 -0.547 0.000 1.081 66 H CA 0.767 56.605 56.048 -0.349 0.000 1.345 66 H CB 0.290 29.754 29.762 -0.497 0.000 1.393 66 H HN 0.094 nan 8.280 nan 0.000 0.520 67 F N 0.652 120.688 119.950 0.143 0.000 2.480 67 F HA 0.354 4.881 4.527 -0.000 0.000 0.329 67 F C 0.371 176.183 175.800 0.020 0.000 1.091 67 F CA -0.954 57.092 58.000 0.076 0.000 0.972 67 F CB 1.461 40.508 39.000 0.078 0.000 1.150 67 F HN -0.286 nan 8.300 nan 0.000 0.467 68 K N 1.516 122.008 120.400 0.153 0.000 2.313 68 K HA 0.636 4.956 4.320 0.000 0.000 0.235 68 K C -1.412 175.217 176.600 0.048 0.000 1.035 68 K CA -1.008 55.312 56.287 0.055 0.000 0.868 68 K CB 2.132 34.608 32.500 -0.040 0.000 1.232 68 K HN 0.347 nan 8.250 nan 0.000 0.459 69 L N 1.095 122.323 121.223 0.008 0.000 2.325 69 L HA 0.353 4.693 4.340 0.000 0.000 0.278 69 L C 0.277 177.126 176.870 -0.035 0.000 1.023 69 L CA -0.121 54.720 54.840 0.003 0.000 0.811 69 L CB 1.397 43.462 42.059 0.011 0.000 1.249 69 L HN 0.818 nan 8.230 nan 0.000 0.431 70 T N -0.355 114.185 114.554 -0.023 0.000 2.813 70 T HA 0.227 4.577 4.350 0.000 0.000 0.297 70 T C 0.976 175.680 174.700 0.008 0.000 1.036 70 T CA -0.293 61.793 62.100 -0.024 0.000 1.044 70 T CB 0.535 69.455 68.868 0.086 0.000 0.993 70 T HN 0.541 nan 8.240 nan 0.000 0.535 71 S N 0.515 116.226 115.700 0.018 0.000 2.486 71 S HA 0.280 4.750 4.470 0.000 0.000 0.220 71 S C 0.551 175.176 174.600 0.041 0.000 1.011 71 S CA -0.171 58.044 58.200 0.024 0.000 0.921 71 S CB -0.290 62.921 63.200 0.018 0.000 0.785 71 S HN 0.526 nan 8.310 nan 0.000 0.517 72 L N 1.411 122.675 121.223 0.068 0.000 2.319 72 L HA 0.506 4.846 4.340 0.000 0.000 0.267 72 L C -2.713 174.203 176.870 0.075 0.000 1.011 72 L CA -2.768 52.112 54.840 0.066 0.000 0.818 72 L CB 1.191 43.294 42.059 0.073 0.000 1.316 72 L HN -0.169 nan 8.230 nan 0.000 0.432 73 P HA 0.073 nan 4.420 nan 0.000 0.270 73 P C -1.119 176.218 177.300 0.062 0.000 1.223 73 P CA -0.154 62.977 63.100 0.052 0.000 0.785 73 P CB 0.678 32.398 31.700 0.033 0.000 0.923 74 V N 2.959 122.908 119.914 0.059 0.000 2.540 74 V HA 0.285 4.405 4.120 0.000 0.000 0.302 74 V C -0.261 175.849 176.094 0.026 0.000 1.035 74 V CA -0.582 61.748 62.300 0.050 0.000 0.873 74 V CB 1.575 33.447 31.823 0.083 0.000 0.992 74 V HN 0.285 nan 8.190 nan 0.000 0.428 75 L N 5.944 127.172 121.223 0.008 0.000 2.309 75 L HA 0.616 4.956 4.340 0.000 0.000 0.282 75 L C -0.300 176.570 176.870 -0.000 0.000 1.036 75 L CA 0.019 54.861 54.840 0.005 0.000 0.806 75 L CB 1.399 43.457 42.059 -0.001 0.000 1.220 75 L HN 0.451 nan 8.230 nan 0.000 0.429 76 I N 3.341 123.914 120.570 0.005 0.000 2.499 76 I HA 0.458 4.628 4.170 0.000 0.000 0.288 76 I C -0.316 175.803 176.117 0.003 0.000 1.048 76 I CA -0.686 60.615 61.300 0.003 0.000 1.062 76 I CB 1.793 39.800 38.000 0.012 0.000 1.238 76 I HN 0.482 nan 8.210 nan 0.000 0.426 77 R N 6.032 126.530 120.500 -0.003 0.000 2.445 77 R HA 0.696 5.036 4.340 0.000 0.000 0.308 77 R C -0.854 175.441 176.300 -0.008 0.000 0.961 77 R CA -0.691 55.407 56.100 -0.004 0.000 0.862 77 R CB 1.996 32.290 30.300 -0.009 0.000 1.144 77 R HN 0.484 nan 8.270 nan 0.000 0.447 78 L N 3.060 124.284 121.223 0.002 0.000 2.416 78 L HA 0.519 4.859 4.340 0.000 0.000 0.263 78 L C -1.971 174.890 176.870 -0.015 0.000 1.065 78 L CA -2.418 52.423 54.840 0.002 0.000 0.798 78 L CB 0.936 43.011 42.059 0.026 0.000 1.267 78 L HN 0.270 nan 8.230 nan 0.000 0.467 79 P HA 0.091 nan 4.420 nan 0.000 0.267 79 P C -0.552 176.743 177.300 -0.008 0.000 1.205 79 P CA 0.202 63.207 63.100 -0.158 0.000 0.765 79 P CB 0.103 31.726 31.700 -0.128 0.000 0.828 80 F N 0.213 120.165 119.950 0.004 0.000 2.840 80 F HA -0.244 4.283 4.527 0.000 0.000 0.310 80 F C 0.566 176.368 175.800 0.003 0.000 0.688 80 F CA 0.793 58.795 58.000 0.003 0.000 1.286 80 F CB -1.363 37.639 39.000 0.003 0.000 1.612 80 F HN 0.353 nan 8.300 nan 0.000 0.335 81 R N -0.160 120.410 120.500 0.117 0.000 2.513 81 R HA 0.606 4.946 4.340 0.000 0.000 0.301 81 R C 0.881 177.205 176.300 0.039 0.000 0.968 81 R CA 0.129 56.276 56.100 0.077 0.000 0.872 81 R CB 0.969 31.308 30.300 0.065 0.000 1.177 81 R HN 0.137 nan 8.270 nan 0.000 0.444 82 T N -2.007 112.569 114.554 0.037 0.000 3.014 82 T HA -0.021 4.329 4.350 0.000 0.000 0.263 82 T C 0.823 175.533 174.700 0.017 0.000 1.078 82 T CA 0.556 62.669 62.100 0.022 0.000 1.135 82 T CB 0.020 68.902 68.868 0.023 0.000 0.895 82 T HN 0.400 nan 8.240 nan 0.000 0.480 83 T N 5.242 119.808 114.554 0.021 0.000 2.779 83 T HA 0.374 4.724 4.350 0.000 0.000 0.296 83 T C -2.321 172.388 174.700 0.015 0.000 0.938 83 T CA -0.991 61.119 62.100 0.016 0.000 1.119 83 T CB 0.952 69.831 68.868 0.018 0.000 0.891 83 T HN 0.302 nan 8.240 nan 0.000 0.526 84 P HA 0.414 nan 4.420 nan 0.000 0.286 84 P C -0.253 177.054 177.300 0.011 0.000 1.261 84 P CA -0.741 62.365 63.100 0.010 0.000 0.821 84 P CB 0.917 32.621 31.700 0.007 0.000 1.013 85 I N 1.422 121.999 120.570 0.012 0.000 2.618 85 I HA 0.044 4.214 4.170 0.000 0.000 0.284 85 I C 0.236 176.361 176.117 0.014 0.000 1.146 85 I CA 0.026 61.334 61.300 0.013 0.000 1.425 85 I CB 0.481 38.490 38.000 0.015 0.000 1.383 85 I HN 0.012 nan 8.210 nan 0.000 0.562 86 V N 8.043 127.966 119.914 0.014 0.000 2.350 86 V HA 0.354 4.474 4.120 0.000 0.000 0.285 86 V C -0.017 176.089 176.094 0.019 0.000 1.014 86 V CA -0.557 61.752 62.300 0.016 0.000 0.831 86 V CB 1.304 33.135 31.823 0.013 0.000 1.000 86 V HN 0.442 nan 8.190 nan 0.000 0.433 87 L N 4.135 125.373 121.223 0.025 0.000 2.272 87 L HA 0.371 4.711 4.340 0.000 0.000 0.289 87 L C 1.548 178.437 176.870 0.031 0.000 1.032 87 L CA -0.217 54.640 54.840 0.028 0.000 0.810 87 L CB 1.542 43.623 42.059 0.036 0.000 1.205 87 L HN 0.585 nan 8.230 nan 0.000 0.422 88 T N 0.497 115.066 114.554 0.025 0.000 2.720 88 T HA -0.117 4.233 4.350 0.000 0.000 0.268 88 T C 0.792 175.511 174.700 0.031 0.000 1.037 88 T CA 1.374 63.489 62.100 0.024 0.000 1.144 88 T CB 0.048 68.927 68.868 0.017 0.000 0.864 88 T HN 0.584 nan 8.240 nan 0.000 0.444 89 S N -1.619 114.100 115.700 0.032 0.000 2.596 89 S HA 0.611 5.081 4.470 0.000 0.000 0.270 89 S C -1.223 173.404 174.600 0.045 0.000 1.155 89 S CA -0.695 57.530 58.200 0.042 0.000 0.827 89 S CB 1.282 64.500 63.200 0.029 0.000 1.130 89 S HN 0.613 nan 8.310 nan 0.000 0.467 90 C N 1.352 120.689 119.300 0.062 0.000 3.336 90 C HA 0.739 5.199 4.460 0.000 0.000 0.339 90 C C -1.251 173.780 174.990 0.067 0.000 1.468 90 C CA -1.117 57.937 59.018 0.059 0.000 1.287 90 C CB -0.455 27.329 27.740 0.074 0.000 1.682 90 C HN 0.867 nan 8.230 nan 0.000 0.451 91 L N 1.341 122.602 121.223 0.063 0.000 2.418 91 L HA 0.683 5.023 4.340 0.000 0.000 0.265 91 L C -0.343 176.631 176.870 0.173 0.000 1.143 91 L CA -0.405 54.489 54.840 0.090 0.000 0.809 91 L CB 1.337 43.399 42.059 0.005 0.000 1.124 91 L HN 0.624 nan 8.230 nan 0.000 0.456 92 V N 0.889 120.917 119.914 0.189 0.000 2.444 92 V HA 0.174 4.294 4.120 0.000 0.000 0.294 92 V C -0.585 175.649 176.094 0.234 0.000 1.022 92 V CA -0.661 61.719 62.300 0.133 0.000 0.850 92 V CB 1.739 33.435 31.823 -0.211 0.000 0.992 92 V HN 0.618 nan 8.190 nan 0.000 0.426 93 D N 3.502 124.064 120.400 0.270 0.000 2.352 93 D HA 0.111 4.751 4.640 0.000 0.000 0.245 93 D C 1.494 177.772 176.300 -0.036 0.000 1.224 93 D CA 0.192 54.260 54.000 0.112 0.000 0.879 93 D CB 1.648 42.618 40.800 0.283 0.000 1.057 93 D HN 0.727 nan 8.370 nan 0.000 0.491 94 T N 1.128 115.587 114.554 -0.158 0.000 3.051 94 T HA -0.069 4.281 4.350 0.000 0.000 0.269 94 T C 1.204 175.814 174.700 -0.149 0.000 1.127 94 T CA 0.595 62.609 62.100 -0.142 0.000 1.107 94 T CB 0.071 68.835 68.868 -0.174 0.000 0.898 94 T HN 0.151 nan 8.240 nan 0.000 0.517 95 K N 0.986 121.283 120.400 -0.171 0.000 2.367 95 K HA 0.191 4.511 4.320 0.000 0.000 0.194 95 K C 0.503 177.033 176.600 -0.116 0.000 1.027 95 K CA -0.095 56.103 56.287 -0.150 0.000 1.075 95 K CB -0.123 32.284 32.500 -0.156 0.000 0.845 95 K HN 0.295 nan 8.250 nan 0.000 0.529 96 N N 1.362 120.017 118.700 -0.075 0.000 2.725 96 N HA -0.197 4.543 4.740 0.000 0.000 0.249 96 N C 0.119 175.544 175.510 -0.142 0.000 1.103 96 N CA 0.774 53.791 53.050 -0.055 0.000 0.707 96 N CB -1.653 36.809 38.487 -0.041 0.000 1.043 96 N HN 0.451 nan 8.380 nan 0.000 0.553 97 N N -1.437 117.099 118.700 -0.273 0.000 2.368 97 N HA 0.069 4.809 4.740 0.000 0.000 0.176 97 N C -0.114 175.034 175.510 -0.603 0.000 1.021 97 N CA 0.697 53.374 53.050 -0.622 0.000 0.888 97 N CB 0.195 38.037 38.487 -1.074 0.000 0.995 97 N HN 0.312 nan 8.380 nan 0.000 0.437 98 W N 0.268 121.632 121.300 0.107 0.000 2.702 98 W HA 0.712 5.372 4.660 -0.000 0.000 0.331 98 W C -1.076 175.515 176.519 0.119 0.000 1.049 98 W CA -1.044 56.376 57.345 0.125 0.000 1.230 98 W CB 1.510 31.082 29.460 0.188 0.000 1.408 98 W HN -0.276 nan 8.180 nan 0.000 0.492 99 A N 4.380 127.425 122.820 0.375 0.000 2.375 99 A HA 0.813 5.133 4.320 0.000 0.000 0.291 99 A C -1.255 176.449 177.584 0.201 0.000 1.160 99 A CA -0.558 51.623 52.037 0.240 0.000 0.747 99 A CB 0.350 19.445 19.000 0.158 0.000 1.170 99 A HN 0.650 nan 8.150 nan 0.000 0.458 100 I N 3.711 124.374 120.570 0.154 0.000 2.466 100 I HA 0.322 4.492 4.170 0.000 0.000 0.289 100 I C -0.738 175.406 176.117 0.046 0.000 1.026 100 I CA -0.679 60.667 61.300 0.076 0.000 1.078 100 I CB 1.931 39.938 38.000 0.012 0.000 1.249 100 I HN 0.413 nan 8.210 nan 0.000 0.429 101 I N 5.510 126.099 120.570 0.032 0.000 2.308 101 I HA 0.287 4.457 4.170 0.000 0.000 0.293 101 I C 0.953 177.070 176.117 -0.000 0.000 1.078 101 I CA 0.301 61.613 61.300 0.021 0.000 1.292 101 I CB 0.379 38.393 38.000 0.023 0.000 1.423 101 I HN 0.650 nan 8.210 nan 0.000 0.493 102 G N 6.102 114.897 108.800 -0.008 0.000 2.532 102 G HA2 0.355 4.315 3.960 0.000 0.000 0.291 102 G HA3 0.355 4.315 3.960 0.000 0.000 0.291 102 G C 0.879 175.770 174.900 -0.016 0.000 1.349 102 G CA -0.495 44.590 45.100 -0.025 0.000 1.038 102 G HN 0.553 nan 8.290 nan 0.000 0.518 103 R N -0.363 120.123 120.500 -0.023 0.000 2.148 103 R HA -0.053 4.287 4.340 0.000 0.000 0.223 103 R C 2.183 178.478 176.300 -0.009 0.000 1.088 103 R CA 1.299 57.391 56.100 -0.015 0.000 0.985 103 R CB -0.079 30.210 30.300 -0.019 0.000 0.880 103 R HN 0.719 nan 8.270 nan 0.000 0.451 104 D N 1.104 121.498 120.400 -0.010 0.000 2.116 104 D HA -0.210 4.430 4.640 0.000 0.000 0.193 104 D C 1.658 177.960 176.300 0.003 0.000 0.998 104 D CA 1.772 55.770 54.000 -0.003 0.000 0.836 104 D CB -0.432 40.367 40.800 -0.002 0.000 0.951 104 D HN 0.174 nan 8.370 nan 0.000 0.449 105 A N 0.478 123.301 122.820 0.005 0.000 1.897 105 A HA 0.061 4.381 4.320 0.000 0.000 0.215 105 A C 2.599 180.189 177.584 0.010 0.000 1.181 105 A CA 1.014 53.057 52.037 0.010 0.000 0.620 105 A CB -0.867 18.142 19.000 0.014 0.000 0.821 105 A HN 0.267 nan 8.150 nan 0.000 0.443 106 L N -0.522 120.706 121.223 0.007 0.000 2.131 106 L HA -0.245 4.095 4.340 0.000 0.000 0.210 106 L C 2.820 179.695 176.870 0.008 0.000 1.092 106 L CA 1.680 56.525 54.840 0.009 0.000 0.759 106 L CB -0.508 41.554 42.059 0.006 0.000 0.903 106 L HN 0.586 nan 8.230 nan 0.000 0.435 107 Q N 0.151 119.954 119.800 0.005 0.000 2.084 107 Q HA -0.254 4.086 4.340 0.000 0.000 0.202 107 Q C 2.175 178.179 176.000 0.007 0.000 0.978 107 Q CA 1.608 57.414 55.803 0.005 0.000 0.844 107 Q CB 0.026 28.766 28.738 0.003 0.000 0.898 107 Q HN 0.582 nan 8.270 nan 0.000 0.426 108 Q N -0.936 118.869 119.800 0.008 0.000 2.230 108 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 108 Q C 2.126 178.133 176.000 0.011 0.000 0.963 108 Q CA 1.016 56.825 55.803 0.009 0.000 0.866 108 Q CB 0.123 28.868 28.738 0.010 0.000 0.931 108 Q HN 0.454 nan 8.270 nan 0.000 0.452 109 C N 0.651 119.959 119.300 0.013 0.000 2.456 109 C HA -0.033 4.427 4.460 0.000 0.000 0.279 109 C C 0.725 175.723 174.990 0.013 0.000 1.427 109 C CA 0.074 59.101 59.018 0.015 0.000 1.778 109 C CB -0.675 27.075 27.740 0.018 0.000 1.842 109 C HN 0.556 nan 8.230 nan 0.000 0.531 110 Q N -0.906 118.900 119.800 0.010 0.000 2.475 110 Q HA -0.166 4.174 4.340 0.000 0.000 0.280 110 Q C 0.468 176.474 176.000 0.009 0.000 1.234 110 Q CA 0.533 56.340 55.803 0.008 0.000 0.873 110 Q CB -1.846 26.895 28.738 0.005 0.000 1.256 110 Q HN 0.812 nan 8.270 nan 0.000 0.475 111 G N 0.303 109.111 108.800 0.012 0.000 2.483 111 G HA2 0.477 4.437 3.960 0.000 0.000 0.248 111 G HA3 0.477 4.437 3.960 0.000 0.000 0.248 111 G C 0.274 175.185 174.900 0.018 0.000 1.248 111 G CA 0.244 45.353 45.100 0.016 0.000 0.838 111 G HN 0.423 nan 8.290 nan 0.000 0.566 112 V N 0.163 120.092 119.914 0.025 0.000 3.078 112 V HA 0.729 4.849 4.120 0.000 0.000 0.311 112 V C -0.283 175.842 176.094 0.053 0.000 1.138 112 V CA -1.362 60.959 62.300 0.036 0.000 1.007 112 V CB 1.669 33.515 31.823 0.039 0.000 1.045 112 V HN 0.626 nan 8.190 nan 0.000 0.432 113 L N 2.369 123.627 121.223 0.059 0.000 2.357 113 L HA 0.574 4.914 4.340 0.000 0.000 0.273 113 L C -1.155 175.801 176.870 0.143 0.000 1.080 113 L CA -0.604 54.279 54.840 0.073 0.000 0.803 113 L CB 1.574 43.654 42.059 0.035 0.000 1.174 113 L HN 0.863 nan 8.230 nan 0.000 0.443 114 Y N 3.985 124.284 120.300 -0.003 0.000 2.346 114 Y HA 0.515 5.065 4.550 0.000 0.000 0.332 114 Y C -1.347 174.552 175.900 -0.003 0.000 0.985 114 Y CA -1.043 57.056 58.100 -0.003 0.000 1.112 114 Y CB 1.114 39.573 38.460 -0.001 0.000 1.170 114 Y HN 0.284 nan 8.280 nan 0.000 0.447 115 L N 8.810 129.717 121.223 -0.526 0.000 2.294 115 L HA 0.482 4.822 4.340 0.000 0.000 0.283 115 L C -1.899 174.498 176.870 -0.789 0.000 1.015 115 L CA -1.859 52.663 54.840 -0.531 0.000 0.831 115 L CB 0.983 42.898 42.059 -0.241 0.000 1.217 115 L HN 0.583 nan 8.230 nan 0.000 0.420 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 62.792 63.100 -0.513 0.000 0.800 116 P CB 0.000 31.570 31.700 -0.217 0.000 0.726