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_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 0.000 177.321 177.300 0.035 0.000 1.155 1 P CA 0.000 63.126 63.100 0.044 0.000 0.800 1 P CB 0.000 31.736 31.700 0.060 0.000 0.726 2 V N 1.529 121.462 119.914 0.032 0.000 2.498 2 V HA 0.396 4.516 4.120 0.000 0.000 0.279 2 V C 0.473 176.591 176.094 0.040 0.000 1.048 2 V CA -0.292 62.029 62.300 0.036 0.000 0.967 2 V CB 0.880 32.723 31.823 0.034 0.000 0.988 2 V HN 0.325 nan 8.190 nan 0.000 0.473 3 I N 6.835 127.431 120.570 0.044 0.000 2.382 3 I HA 0.406 4.576 4.170 0.000 0.000 0.286 3 I C -2.226 173.915 176.117 0.041 0.000 1.002 3 I CA -1.742 59.581 61.300 0.039 0.000 1.135 3 I CB 1.973 39.994 38.000 0.035 0.000 1.288 3 I HN 0.497 nan 8.210 nan 0.000 0.448 4 P HA 0.391 nan 4.420 nan 0.000 0.279 4 P C -0.928 176.387 177.300 0.026 0.000 1.239 4 P CA -0.418 62.701 63.100 0.033 0.000 0.789 4 P CB 0.802 32.518 31.700 0.027 0.000 0.933 5 L N 2.717 123.953 121.223 0.023 0.000 2.264 5 L HA 0.463 4.803 4.340 0.000 0.000 0.289 5 L C 0.175 177.052 176.870 0.011 0.000 1.044 5 L CA -0.157 54.693 54.840 0.017 0.000 0.807 5 L CB 0.819 42.887 42.059 0.015 0.000 1.192 5 L HN 0.380 nan 8.230 nan 0.000 0.425 6 D N 5.160 125.566 120.400 0.010 0.000 2.936 6 D HA 0.265 4.905 4.640 0.000 0.000 0.238 6 D C -1.894 174.409 176.300 0.005 0.000 1.248 6 D CA -1.522 52.482 54.000 0.007 0.000 0.903 6 D CB 2.817 43.621 40.800 0.007 0.000 1.544 6 D HN 0.154 nan 8.370 nan 0.000 0.543 7 P HA -0.024 nan 4.420 nan 0.000 0.219 7 P C 0.722 178.022 177.300 0.000 0.000 1.146 7 P CA 0.570 63.672 63.100 0.004 0.000 0.808 7 P CB 0.317 32.019 31.700 0.004 0.000 0.779 8 A N -0.817 122.003 122.820 -0.001 0.000 2.387 8 A HA 0.231 4.551 4.320 0.000 0.000 0.234 8 A C 0.837 178.417 177.584 -0.006 0.000 1.253 8 A CA -0.144 51.891 52.037 -0.004 0.000 0.894 8 A CB -0.195 18.804 19.000 -0.002 0.000 0.963 8 A HN 0.064 nan 8.150 nan 0.000 0.508 9 R N 0.941 121.439 120.500 -0.004 0.000 2.713 9 R HA 0.216 4.556 4.340 0.000 0.000 0.282 9 R C -0.932 175.365 176.300 -0.005 0.000 1.472 9 R CA -0.558 55.539 56.100 -0.005 0.000 1.060 9 R CB 1.227 31.527 30.300 -0.001 0.000 1.237 9 R HN 0.366 nan 8.270 nan 0.000 0.484 10 R N 2.577 123.070 120.500 -0.012 0.000 2.640 10 R HA 0.069 4.409 4.340 0.000 0.000 0.270 10 R C -2.038 174.260 176.300 -0.003 0.000 1.024 10 R CA -1.237 54.856 56.100 -0.011 0.000 1.085 10 R CB 0.066 30.350 30.300 -0.028 0.000 0.963 10 R HN 0.243 nan 8.270 nan 0.000 0.426 11 P HA 0.048 nan 4.420 nan 0.000 0.268 11 P C -0.362 176.943 177.300 0.008 0.000 1.541 11 P CA -0.198 62.908 63.100 0.011 0.000 1.093 11 P CB 0.458 32.170 31.700 0.020 0.000 1.551 12 V N 3.299 123.214 119.914 0.001 0.000 2.483 12 V HA 0.723 4.843 4.120 0.000 0.000 0.295 12 V C 0.066 176.158 176.094 -0.003 0.000 1.035 12 V CA -1.075 61.223 62.300 -0.003 0.000 0.896 12 V CB 1.669 33.483 31.823 -0.014 0.000 0.986 12 V HN 0.403 nan 8.190 nan 0.000 0.447 13 I N 0.737 121.304 120.570 -0.005 0.000 2.846 13 I HA 0.675 4.845 4.170 0.000 0.000 0.307 13 I C -0.216 175.884 176.117 -0.029 0.000 1.053 13 I CA -1.159 60.131 61.300 -0.017 0.000 1.050 13 I CB 2.199 40.190 38.000 -0.015 0.000 1.239 13 I HN 0.562 nan 8.210 nan 0.000 0.439 14 K N 3.014 123.384 120.400 -0.051 0.000 2.270 14 K HA 0.671 4.991 4.320 0.000 0.000 0.276 14 K C -0.553 176.007 176.600 -0.067 0.000 1.023 14 K CA -0.411 55.840 56.287 -0.061 0.000 0.955 14 K CB 1.323 33.772 32.500 -0.085 0.000 0.975 14 K HN 0.808 nan 8.250 nan 0.000 0.471 15 A N 2.503 125.292 122.820 -0.052 0.000 2.488 15 A HA 0.179 4.499 4.320 0.000 0.000 0.295 15 A C -1.344 176.216 177.584 -0.039 0.000 1.045 15 A CA -0.687 51.324 52.037 -0.044 0.000 0.703 15 A CB 1.505 20.493 19.000 -0.021 0.000 1.271 15 A HN 0.684 nan 8.150 nan 0.000 0.400 16 Q N 1.731 121.505 119.800 -0.043 0.000 2.296 16 Q HA 0.549 4.889 4.340 0.000 0.000 0.257 16 Q C -1.275 174.707 176.000 -0.029 0.000 0.942 16 Q CA -0.226 55.554 55.803 -0.037 0.000 0.939 16 Q CB 1.183 29.897 28.738 -0.041 0.000 1.198 16 Q HN 0.573 nan 8.270 nan 0.000 0.429 17 V N 3.956 123.850 119.914 -0.033 0.000 2.459 17 V HA 0.213 4.333 4.120 0.000 0.000 0.295 17 V C -0.548 175.509 176.094 -0.063 0.000 1.029 17 V CA -0.691 61.586 62.300 -0.039 0.000 0.874 17 V CB 1.821 33.621 31.823 -0.037 0.000 0.985 17 V HN 0.702 nan 8.190 nan 0.000 0.438 18 D N 2.758 123.121 120.400 -0.061 0.000 2.453 18 D HA 0.276 4.916 4.640 0.000 0.000 0.238 18 D C 0.754 176.991 176.300 -0.105 0.000 1.088 18 D CA -0.181 53.775 54.000 -0.073 0.000 0.854 18 D CB 2.022 42.800 40.800 -0.036 0.000 1.076 18 D HN 0.474 nan 8.370 nan 0.000 0.533 19 T N 2.539 116.973 114.554 -0.200 0.000 3.113 19 T HA -0.054 4.296 4.350 0.000 0.000 0.256 19 T C 0.718 175.321 174.700 -0.161 0.000 1.131 19 T CA 0.459 62.372 62.100 -0.311 0.000 1.074 19 T CB -0.011 68.451 68.868 -0.675 0.000 0.944 19 T HN 0.590 nan 8.240 nan 0.000 0.516 20 Q N -0.436 119.304 119.800 -0.100 0.000 2.481 20 Q HA -0.163 4.177 4.340 0.000 0.000 0.258 20 Q C 0.332 176.305 176.000 -0.045 0.000 0.961 20 Q CA 1.243 57.018 55.803 -0.046 0.000 1.121 20 Q CB -2.445 26.288 28.738 -0.008 0.000 1.503 20 Q HN 0.430 nan 8.270 nan 0.000 0.544 21 T N -1.358 113.141 114.554 -0.091 0.000 3.087 21 T HA 0.228 4.578 4.350 0.000 0.000 0.283 21 T C -0.084 174.557 174.700 -0.098 0.000 0.956 21 T CA 0.672 62.737 62.100 -0.059 0.000 0.894 21 T CB 0.854 69.718 68.868 -0.006 0.000 1.160 21 T HN 0.512 nan 8.240 nan 0.000 0.532 22 S N 0.702 116.314 115.700 -0.147 0.000 2.727 22 S HA 0.220 4.690 4.470 0.000 0.000 0.275 22 S C -1.606 172.884 174.600 -0.183 0.000 0.995 22 S CA -1.119 56.954 58.200 -0.211 0.000 0.893 22 S CB 0.379 63.488 63.200 -0.152 0.000 1.135 22 S HN 0.150 nan 8.310 nan 0.000 0.460 23 H N 2.053 121.094 119.070 -0.049 0.000 2.928 23 H HA 0.298 4.854 4.556 0.000 0.000 0.338 23 H C -2.208 173.081 175.328 -0.064 0.000 1.047 23 H CA -0.348 55.671 56.048 -0.048 0.000 1.435 23 H CB -0.288 29.454 29.762 -0.034 0.000 1.428 23 H HN 0.461 nan 8.280 nan 0.000 0.590 24 P HA -0.010 nan 4.420 nan 0.000 0.264 24 P C -0.298 177.003 177.300 0.002 0.000 1.179 24 P CA 0.550 63.652 63.100 0.003 0.000 0.763 24 P CB 0.857 32.558 31.700 0.002 0.000 0.806 25 K N 0.890 121.276 120.400 -0.025 0.000 2.385 25 K HA 0.449 4.769 4.320 0.000 0.000 0.248 25 K C -0.268 176.316 176.600 -0.025 0.000 0.955 25 K CA -0.705 55.570 56.287 -0.020 0.000 0.816 25 K CB 1.531 34.019 32.500 -0.021 0.000 1.250 25 K HN 0.227 nan 8.250 nan 0.000 0.434 26 T N 2.791 117.331 114.554 -0.023 0.000 2.794 26 T HA 0.386 4.736 4.350 0.000 0.000 0.296 26 T C 0.127 174.815 174.700 -0.020 0.000 0.949 26 T CA -0.427 61.656 62.100 -0.028 0.000 1.101 26 T CB -0.217 68.631 68.868 -0.032 0.000 0.905 26 T HN 0.474 nan 8.240 nan 0.000 0.516 27 I N -0.449 120.110 120.570 -0.018 0.000 3.108 27 I HA 0.688 4.858 4.170 0.000 0.000 0.312 27 I C -0.433 175.677 176.117 -0.012 0.000 1.095 27 I CA -1.168 60.127 61.300 -0.007 0.000 1.000 27 I CB 2.184 40.190 38.000 0.009 0.000 1.229 27 I HN 0.307 nan 8.210 nan 0.000 0.454 28 E N 2.351 122.546 120.200 -0.009 0.000 2.134 28 E HA 0.639 4.989 4.350 0.000 0.000 0.278 28 E C -1.202 175.396 176.600 -0.004 0.000 0.959 28 E CA -0.692 55.700 56.400 -0.014 0.000 0.783 28 E CB 1.894 31.582 29.700 -0.020 0.000 1.095 28 E HN 0.798 nan 8.360 nan 0.000 0.399 29 A N 4.086 126.907 122.820 0.001 0.000 2.374 29 A HA 0.471 4.791 4.320 0.000 0.000 0.317 29 A C -1.250 176.344 177.584 0.018 0.000 1.094 29 A CA -0.750 51.300 52.037 0.021 0.000 0.765 29 A CB 1.146 20.166 19.000 0.033 0.000 1.268 29 A HN 0.522 nan 8.150 nan 0.000 0.438 30 L N 2.831 124.073 121.223 0.033 0.000 2.290 30 L HA 0.436 4.776 4.340 0.000 0.000 0.284 30 L C -0.852 176.051 176.870 0.054 0.000 1.078 30 L CA -0.462 54.399 54.840 0.034 0.000 0.815 30 L CB 0.605 42.684 42.059 0.033 0.000 1.162 30 L HN 0.501 nan 8.230 nan 0.000 0.435 31 L N 4.907 126.156 121.223 0.042 0.000 2.313 31 L HA 0.331 4.671 4.340 0.000 0.000 0.282 31 L C -0.257 176.644 176.870 0.053 0.000 1.092 31 L CA 0.117 54.984 54.840 0.045 0.000 0.831 31 L CB 0.415 42.495 42.059 0.036 0.000 1.159 31 L HN 0.620 nan 8.230 nan 0.000 0.442 32 D N 1.161 121.596 120.400 0.059 0.000 2.358 32 D HA 0.118 4.758 4.640 0.000 0.000 0.253 32 D C 1.156 177.483 176.300 0.045 0.000 1.288 32 D CA -0.244 53.795 54.000 0.065 0.000 0.950 32 D CB 1.171 42.033 40.800 0.103 0.000 1.197 32 D HN 0.620 nan 8.370 nan 0.000 0.550 33 T N -0.107 114.469 114.554 0.037 0.000 3.025 33 T HA 0.002 4.352 4.350 0.000 0.000 0.270 33 T C 1.462 176.172 174.700 0.018 0.000 1.126 33 T CA 0.805 62.921 62.100 0.026 0.000 1.105 33 T CB 0.002 68.884 68.868 0.024 0.000 0.884 33 T HN 0.319 nan 8.240 nan 0.000 0.522 34 G N 0.149 108.961 108.800 0.021 0.000 3.502 34 G HA2 0.589 4.549 3.960 0.000 0.000 0.267 34 G HA3 0.589 4.549 3.960 0.000 0.000 0.267 34 G C 0.184 175.078 174.900 -0.009 0.000 1.090 34 G CA -0.062 45.042 45.100 0.007 0.000 0.795 34 G HN 0.777 nan 8.290 nan 0.000 0.535 35 A N 0.173 122.990 122.820 -0.005 0.000 2.303 35 A HA 0.556 4.876 4.320 0.000 0.000 0.320 35 A C 0.560 178.121 177.584 -0.037 0.000 1.192 35 A CA -0.497 51.519 52.037 -0.034 0.000 0.821 35 A CB 1.023 20.017 19.000 -0.010 0.000 1.188 35 A HN 0.035 nan 8.150 nan 0.000 0.492 36 D N 1.163 121.525 120.400 -0.062 0.000 2.219 36 D HA 0.013 4.653 4.640 0.000 0.000 0.205 36 D C 0.400 176.678 176.300 -0.037 0.000 0.970 36 D CA 1.601 55.572 54.000 -0.048 0.000 0.851 36 D CB 0.092 40.855 40.800 -0.061 0.000 0.943 36 D HN 0.605 nan 8.370 nan 0.000 0.488 37 M N -0.934 118.637 119.600 -0.047 0.000 2.520 37 M HA 0.176 4.656 4.480 0.000 0.000 0.283 37 M C -1.105 175.184 176.300 -0.018 0.000 1.237 37 M CA -0.405 54.875 55.300 -0.033 0.000 0.885 37 M CB 2.487 35.055 32.600 -0.052 0.000 1.727 37 M HN -0.348 nan 8.290 nan 0.000 0.468 38 T N 1.943 116.506 114.554 0.015 0.000 2.910 38 T HA 0.527 4.877 4.350 0.000 0.000 0.293 38 T C -0.853 173.889 174.700 0.070 0.000 1.015 38 T CA -0.422 61.707 62.100 0.047 0.000 1.094 38 T CB 0.707 69.609 68.868 0.056 0.000 0.968 38 T HN 0.404 nan 8.240 nan 0.000 0.521 39 V N 4.399 124.383 119.914 0.116 0.000 2.588 39 V HA 0.665 4.785 4.120 0.000 0.000 0.304 39 V C -0.163 176.060 176.094 0.215 0.000 1.042 39 V CA -0.981 61.430 62.300 0.185 0.000 0.877 39 V CB 1.263 33.235 31.823 0.248 0.000 0.996 39 V HN 0.863 nan 8.190 nan 0.000 0.425 40 I N 2.025 122.737 120.570 0.237 0.000 2.769 40 I HA 0.757 4.927 4.170 0.000 0.000 0.298 40 I C -2.853 173.423 176.117 0.264 0.000 1.128 40 I CA -2.613 58.824 61.300 0.227 0.000 1.031 40 I CB 2.936 41.061 38.000 0.208 0.000 1.235 40 I HN 0.374 nan 8.210 nan 0.000 0.423 41 P HA 0.150 nan 4.420 nan 0.000 0.271 41 P C 0.720 178.174 177.300 0.255 0.000 1.216 41 P CA 0.002 63.220 63.100 0.197 0.000 0.776 41 P CB 1.758 33.543 31.700 0.141 0.000 0.881 42 I N 2.468 123.142 120.570 0.172 0.000 2.530 42 I HA -0.261 3.909 4.170 0.000 0.000 0.257 42 I C 1.985 178.272 176.117 0.282 0.000 1.179 42 I CA 1.266 62.675 61.300 0.182 0.000 1.440 42 I CB -0.152 37.850 38.000 0.004 0.000 1.087 42 I HN 0.368 nan 8.210 nan 0.000 0.440 43 A N 0.209 123.138 122.820 0.181 0.000 2.178 43 A HA -0.109 4.211 4.320 0.000 0.000 0.218 43 A C 2.054 179.714 177.584 0.127 0.000 1.157 43 A CA 1.039 53.153 52.037 0.128 0.000 0.689 43 A CB -0.706 18.340 19.000 0.076 0.000 0.787 43 A HN 0.534 nan 8.150 nan 0.000 0.465 44 L N -1.653 119.666 121.223 0.159 0.000 2.478 44 L HA 0.073 4.413 4.340 0.000 0.000 0.223 44 L C -0.127 176.639 176.870 -0.174 0.000 1.140 44 L CA 0.048 54.859 54.840 -0.048 0.000 0.842 44 L CB -0.170 41.782 42.059 -0.178 0.000 0.953 44 L HN 0.290 nan 8.230 nan 0.000 0.452 45 F N -1.186 118.767 119.950 0.004 0.000 2.422 45 F HA 0.307 4.834 4.527 -0.000 0.000 0.333 45 F C 1.003 176.797 175.800 -0.010 0.000 1.095 45 F CA -0.784 57.214 58.000 -0.003 0.000 1.038 45 F CB 1.186 40.186 39.000 0.001 0.000 1.156 45 F HN -0.316 nan 8.300 nan 0.000 0.483 46 S N 0.800 116.589 115.700 0.150 0.000 2.560 46 S HA -0.028 4.442 4.470 0.000 0.000 0.276 46 S C 1.359 176.014 174.600 0.092 0.000 1.350 46 S CA -0.156 58.091 58.200 0.079 0.000 1.024 46 S CB 0.582 63.806 63.200 0.041 0.000 0.864 46 S HN 0.696 nan 8.310 nan 0.000 0.536 47 S N 1.915 117.644 115.700 0.049 0.000 2.461 47 S HA 0.009 4.479 4.470 0.000 0.000 0.228 47 S C 1.243 175.857 174.600 0.024 0.000 1.005 47 S CA 0.306 58.526 58.200 0.034 0.000 0.942 47 S CB -0.372 62.839 63.200 0.018 0.000 0.776 47 S HN 0.753 nan 8.310 nan 0.000 0.514 48 N N 2.077 120.793 118.700 0.026 0.000 2.471 48 N HA -0.002 4.738 4.740 0.000 0.000 0.205 48 N C -0.486 175.039 175.510 0.025 0.000 1.251 48 N CA 0.372 53.433 53.050 0.019 0.000 0.843 48 N CB -0.047 38.449 38.487 0.015 0.000 1.044 48 N HN 0.223 nan 8.380 nan 0.000 0.461 49 T N 2.412 116.985 114.554 0.032 0.000 2.753 49 T HA 0.307 4.657 4.350 0.000 0.000 0.297 49 T C -2.315 172.380 174.700 -0.009 0.000 0.981 49 T CA -1.280 60.845 62.100 0.042 0.000 0.956 49 T CB 1.375 70.315 68.868 0.119 0.000 0.936 49 T HN -0.008 nan 8.240 nan 0.000 0.463 50 P HA 0.393 nan 4.420 nan 0.000 0.271 50 P C -0.948 176.325 177.300 -0.046 0.000 1.233 50 P CA -0.242 62.845 63.100 -0.021 0.000 0.764 50 P CB 0.354 32.052 31.700 -0.003 0.000 0.825 51 L N 2.550 123.729 121.223 -0.073 0.000 2.408 51 L HA 0.471 4.811 4.340 0.000 0.000 0.268 51 L C 0.209 177.041 176.870 -0.064 0.000 0.986 51 L CA -1.247 53.534 54.840 -0.098 0.000 0.820 51 L CB 2.322 44.269 42.059 -0.186 0.000 1.303 51 L HN 0.131 nan 8.230 nan 0.000 0.411 52 K N 2.359 122.732 120.400 -0.046 0.000 2.270 52 K HA 0.233 4.553 4.320 0.000 0.000 0.276 52 K C -0.109 176.476 176.600 -0.025 0.000 1.023 52 K CA -0.176 56.095 56.287 -0.028 0.000 0.955 52 K CB 0.524 33.015 32.500 -0.015 0.000 0.975 52 K HN 0.412 nan 8.250 nan 0.000 0.471 53 N N 1.544 120.234 118.700 -0.017 0.000 2.371 53 N HA 0.143 4.883 4.740 0.000 0.000 0.243 53 N C -0.394 175.120 175.510 0.007 0.000 1.287 53 N CA 0.175 53.222 53.050 -0.005 0.000 0.911 53 N CB 1.068 39.551 38.487 -0.005 0.000 1.142 53 N HN 0.643 nan 8.380 nan 0.000 0.451 54 T N -0.938 113.632 114.554 0.025 0.000 2.827 54 T HA 0.226 4.576 4.350 0.000 0.000 0.328 54 T C -1.412 173.312 174.700 0.041 0.000 1.598 54 T CA -0.560 61.556 62.100 0.026 0.000 1.043 54 T CB 0.664 69.545 68.868 0.020 0.000 1.447 54 T HN 0.316 nan 8.240 nan 0.000 0.491 55 S N 1.411 117.119 115.700 0.013 0.000 2.499 55 S HA 0.698 5.168 4.470 0.000 0.000 0.279 55 S C -0.638 173.941 174.600 -0.034 0.000 1.219 55 S CA -0.598 57.605 58.200 0.005 0.000 1.062 55 S CB 1.213 64.405 63.200 -0.013 0.000 0.978 55 S HN 0.548 nan 8.310 nan 0.000 0.489 56 V N 4.331 124.218 119.914 -0.046 0.000 2.531 56 V HA 0.292 4.412 4.120 0.000 0.000 0.301 56 V C -0.503 175.499 176.094 -0.153 0.000 1.034 56 V CA -0.857 61.335 62.300 -0.179 0.000 0.865 56 V CB 1.806 33.350 31.823 -0.465 0.000 0.995 56 V HN 0.695 nan 8.190 nan 0.000 0.424 57 L N 4.839 125.969 121.223 -0.156 0.000 2.456 57 L HA 0.428 4.768 4.340 0.000 0.000 0.277 57 L C 0.853 177.616 176.870 -0.178 0.000 1.124 57 L CA 1.048 55.808 54.840 -0.133 0.000 0.880 57 L CB 0.289 42.283 42.059 -0.108 0.000 1.192 57 L HN 0.861 nan 8.230 nan 0.000 0.463 58 G N 2.246 110.953 108.800 -0.156 0.000 3.016 58 G HA2 0.524 4.484 3.960 0.000 0.000 0.270 58 G HA3 0.524 4.484 3.960 0.000 0.000 0.270 58 G C 0.779 175.620 174.900 -0.098 0.000 1.352 58 G CA 0.177 45.175 45.100 -0.170 0.000 1.060 58 G HN 0.626 nan 8.290 nan 0.000 0.538 59 A N -0.711 122.067 122.820 -0.070 0.000 1.873 59 A HA 0.110 4.430 4.320 0.000 0.000 0.218 59 A C 2.162 179.733 177.584 -0.021 0.000 1.193 59 A CA 2.297 54.321 52.037 -0.023 0.000 0.629 59 A CB -1.019 17.994 19.000 0.022 0.000 0.826 59 A HN 1.409 nan 8.150 nan 0.000 0.447 60 G N -1.250 107.536 108.800 -0.024 0.000 3.474 60 G HA2 0.516 4.476 3.960 0.000 0.000 0.269 60 G HA3 0.516 4.476 3.960 0.000 0.000 0.269 60 G C 0.750 175.628 174.900 -0.036 0.000 1.339 60 G CA 0.595 45.681 45.100 -0.024 0.000 1.258 60 G HN 1.633 nan 8.290 nan 0.000 0.560 61 G N -0.480 108.294 108.800 -0.043 0.000 2.582 61 G HA2 -0.166 3.794 3.960 0.000 0.000 0.222 61 G HA3 -0.166 3.794 3.960 0.000 0.000 0.222 61 G C -0.397 174.471 174.900 -0.054 0.000 1.311 61 G CA -0.437 44.638 45.100 -0.042 0.000 0.915 61 G HN 0.608 nan 8.290 nan 0.000 0.528 62 Q N -0.043 119.733 119.800 -0.041 0.000 2.274 62 Q HA 0.559 4.899 4.340 0.000 0.000 0.256 62 Q C 0.120 176.109 176.000 -0.019 0.000 0.927 62 Q CA 0.192 55.972 55.803 -0.038 0.000 0.939 62 Q CB 0.963 29.684 28.738 -0.027 0.000 1.201 62 Q HN 0.830 nan 8.270 nan 0.000 0.426 63 T N 2.606 117.158 114.554 -0.003 0.000 2.824 63 T HA 0.212 4.562 4.350 0.000 0.000 0.280 63 T C 0.440 175.201 174.700 0.102 0.000 0.995 63 T CA -0.532 61.596 62.100 0.045 0.000 1.009 63 T CB 1.234 70.116 68.868 0.023 0.000 0.955 63 T HN 0.652 nan 8.240 nan 0.000 0.452 64 Q N 2.447 122.313 119.800 0.110 0.000 2.373 64 Q HA 0.127 4.467 4.340 0.000 0.000 0.210 64 Q C 0.636 176.693 176.000 0.095 0.000 0.913 64 Q CA 0.878 56.732 55.803 0.086 0.000 0.911 64 Q CB 0.541 29.309 28.738 0.050 0.000 1.040 64 Q HN 0.765 nan 8.270 nan 0.000 0.521 65 D N -1.124 119.350 120.400 0.124 0.000 2.479 65 D HA 0.058 4.698 4.640 0.000 0.000 0.216 65 D C 1.404 177.675 176.300 -0.049 0.000 1.110 65 D CA -0.002 54.013 54.000 0.026 0.000 0.841 65 D CB 0.384 41.172 40.800 -0.020 0.000 1.040 65 D HN 0.333 nan 8.370 nan 0.000 0.505 66 H N -0.430 118.587 119.070 -0.088 0.000 2.415 66 H HA 0.082 4.638 4.556 0.000 0.000 0.297 66 H C 0.182 175.164 175.328 -0.578 0.000 1.048 66 H CA 0.632 56.486 56.048 -0.324 0.000 1.365 66 H CB 0.537 30.068 29.762 -0.385 0.000 1.421 66 H HN 0.041 nan 8.280 nan 0.000 0.533 67 F N 0.875 120.855 119.950 0.049 0.000 2.492 67 F HA 0.379 4.906 4.527 0.000 0.000 0.327 67 F C 0.408 176.185 175.800 -0.038 0.000 1.079 67 F CA -0.819 57.174 58.000 -0.011 0.000 0.967 67 F CB 1.528 40.507 39.000 -0.036 0.000 1.169 67 F HN -0.290 nan 8.300 nan 0.000 0.472 68 K N 1.562 122.026 120.400 0.107 0.000 2.395 68 K HA 0.660 4.980 4.320 0.000 0.000 0.245 68 K C -1.776 174.834 176.600 0.016 0.000 1.017 68 K CA -1.085 55.211 56.287 0.015 0.000 0.852 68 K CB 2.816 35.266 32.500 -0.083 0.000 1.311 68 K HN 0.409 nan 8.250 nan 0.000 0.452 69 L N 1.080 122.294 121.223 -0.015 0.000 2.341 69 L HA 0.334 4.674 4.340 0.000 0.000 0.278 69 L C -0.085 176.771 176.870 -0.024 0.000 1.005 69 L CA -0.107 54.731 54.840 -0.004 0.000 0.818 69 L CB 1.651 43.711 42.059 0.002 0.000 1.259 69 L HN 0.794 nan 8.230 nan 0.000 0.418 70 T N 0.287 114.847 114.554 0.010 0.000 2.868 70 T HA 0.272 4.622 4.350 0.000 0.000 0.292 70 T C 0.881 175.604 174.700 0.039 0.000 1.028 70 T CA -0.277 61.845 62.100 0.037 0.000 1.059 70 T CB 0.974 69.924 68.868 0.137 0.000 0.991 70 T HN 0.559 nan 8.240 nan 0.000 0.531 71 S N 0.657 116.384 115.700 0.046 0.000 2.475 71 S HA 0.280 4.750 4.470 0.000 0.000 0.224 71 S C 0.692 175.321 174.600 0.048 0.000 1.042 71 S CA -0.173 58.049 58.200 0.037 0.000 0.935 71 S CB -0.303 62.915 63.200 0.030 0.000 0.801 71 S HN 0.551 nan 8.310 nan 0.000 0.509 72 L N 1.979 123.244 121.223 0.071 0.000 2.360 72 L HA 0.438 4.778 4.340 0.000 0.000 0.271 72 L C -2.445 174.466 176.870 0.069 0.000 1.057 72 L CA -2.562 52.317 54.840 0.064 0.000 0.803 72 L CB 0.345 42.444 42.059 0.067 0.000 1.207 72 L HN -0.083 nan 8.230 nan 0.000 0.445 73 P HA 0.010 nan 4.420 nan 0.000 0.271 73 P C -1.086 176.244 177.300 0.051 0.000 1.233 73 P CA -0.086 63.041 63.100 0.045 0.000 0.795 73 P CB 0.518 32.237 31.700 0.030 0.000 0.936 74 V N 1.668 121.608 119.914 0.044 0.000 2.623 74 V HA 0.321 4.441 4.120 0.000 0.000 0.304 74 V C -0.188 175.916 176.094 0.016 0.000 1.054 74 V CA -0.545 61.774 62.300 0.032 0.000 0.882 74 V CB 1.496 33.356 31.823 0.061 0.000 1.002 74 V HN 0.275 nan 8.190 nan 0.000 0.424 75 L N 5.520 126.742 121.223 -0.000 0.000 2.325 75 L HA 0.705 5.045 4.340 0.000 0.000 0.278 75 L C -0.722 176.146 176.870 -0.004 0.000 1.023 75 L CA -0.596 54.245 54.840 0.001 0.000 0.811 75 L CB 1.769 43.827 42.059 -0.001 0.000 1.249 75 L HN 0.435 nan 8.230 nan 0.000 0.431 76 I N 2.260 122.831 120.570 0.001 0.000 2.498 76 I HA 0.415 4.585 4.170 0.000 0.000 0.290 76 I C -0.423 175.691 176.117 -0.006 0.000 1.032 76 I CA -0.586 60.713 61.300 -0.002 0.000 1.073 76 I CB 2.357 40.361 38.000 0.007 0.000 1.251 76 I HN 0.537 nan 8.210 nan 0.000 0.426 77 R N 5.582 126.073 120.500 -0.015 0.000 2.343 77 R HA 0.622 4.962 4.340 0.000 0.000 0.320 77 R C -0.955 175.325 176.300 -0.034 0.000 0.956 77 R CA -0.344 55.744 56.100 -0.019 0.000 0.836 77 R CB 1.130 31.416 30.300 -0.023 0.000 1.151 77 R HN 0.530 nan 8.270 nan 0.000 0.450 78 L N 4.770 125.975 121.223 -0.029 0.000 2.439 78 L HA 0.505 4.845 4.340 0.000 0.000 0.259 78 L C -1.773 175.041 176.870 -0.093 0.000 1.129 78 L CA -2.229 52.582 54.840 -0.049 0.000 0.803 78 L CB 0.893 42.940 42.059 -0.020 0.000 1.161 78 L HN 0.390 nan 8.230 nan 0.000 0.462 79 P HA -0.057 nan 4.420 nan 0.000 0.263 79 P C -0.588 176.565 177.300 -0.245 0.000 1.175 79 P CA 0.213 63.063 63.100 -0.416 0.000 0.761 79 P CB -0.003 31.346 31.700 -0.586 0.000 0.794 80 F N 0.604 120.554 119.950 0.000 0.000 3.093 80 F HA -0.257 4.270 4.527 0.000 0.000 0.287 80 F C 0.540 176.340 175.800 -0.000 0.000 0.882 80 F CA 0.740 58.739 58.000 -0.001 0.000 1.063 80 F CB -1.776 37.224 39.000 -0.001 0.000 1.097 80 F HN 0.322 nan 8.300 nan 0.000 0.604 81 R N -0.670 119.892 120.500 0.102 0.000 2.628 81 R HA 0.622 4.962 4.340 0.000 0.000 0.288 81 R C 0.849 177.173 176.300 0.041 0.000 0.980 81 R CA 0.010 56.152 56.100 0.070 0.000 0.891 81 R CB 1.262 31.592 30.300 0.049 0.000 1.188 81 R HN 0.067 nan 8.270 nan 0.000 0.450 82 T N -1.312 113.264 114.554 0.037 0.000 2.983 82 T HA -0.015 4.335 4.350 0.000 0.000 0.250 82 T C 0.682 175.392 174.700 0.016 0.000 1.037 82 T CA 0.591 62.705 62.100 0.024 0.000 1.142 82 T CB -0.066 68.816 68.868 0.024 0.000 0.876 82 T HN 0.531 nan 8.240 nan 0.000 0.455 83 T N 5.012 119.576 114.554 0.017 0.000 2.871 83 T HA 0.229 4.579 4.350 0.000 0.000 0.296 83 T C -2.183 172.523 174.700 0.011 0.000 0.998 83 T CA -0.980 61.128 62.100 0.013 0.000 1.162 83 T CB 0.289 69.166 68.868 0.014 0.000 0.947 83 T HN 0.264 nan 8.240 nan 0.000 0.536 84 P HA 0.311 nan 4.420 nan 0.000 0.274 84 P C -0.198 177.107 177.300 0.009 0.000 1.237 84 P CA -0.610 62.493 63.100 0.006 0.000 0.793 84 P CB 0.817 32.520 31.700 0.005 0.000 0.977 85 I N 0.970 121.546 120.570 0.009 0.000 2.529 85 I HA 0.108 4.278 4.170 0.000 0.000 0.284 85 I C 0.178 176.303 176.117 0.012 0.000 1.082 85 I CA -0.368 60.939 61.300 0.012 0.000 1.406 85 I CB 0.930 38.938 38.000 0.013 0.000 1.405 85 I HN 0.019 nan 8.210 nan 0.000 0.548 86 V N 7.639 127.562 119.914 0.014 0.000 2.409 86 V HA 0.402 4.522 4.120 0.000 0.000 0.291 86 V C -0.085 176.021 176.094 0.019 0.000 1.020 86 V CA -0.630 61.679 62.300 0.016 0.000 0.848 86 V CB 1.539 33.370 31.823 0.014 0.000 0.990 86 V HN 0.446 nan 8.190 nan 0.000 0.430 87 L N 3.827 125.065 121.223 0.025 0.000 2.295 87 L HA 0.374 4.714 4.340 0.000 0.000 0.285 87 L C 1.588 178.476 176.870 0.030 0.000 1.035 87 L CA -0.343 54.514 54.840 0.028 0.000 0.806 87 L CB 1.829 43.909 42.059 0.035 0.000 1.214 87 L HN 0.686 nan 8.230 nan 0.000 0.426 88 T N 0.214 114.783 114.554 0.025 0.000 2.699 88 T HA -0.146 4.204 4.350 0.000 0.000 0.268 88 T C 0.753 175.473 174.700 0.033 0.000 1.036 88 T CA 1.551 63.666 62.100 0.025 0.000 1.147 88 T CB -0.044 68.835 68.868 0.019 0.000 0.862 88 T HN 0.597 nan 8.240 nan 0.000 0.446 89 S N -1.174 114.548 115.700 0.036 0.000 2.565 89 S HA 0.576 5.046 4.470 0.000 0.000 0.269 89 S C -1.174 173.456 174.600 0.051 0.000 1.153 89 S CA -0.672 57.554 58.200 0.044 0.000 0.835 89 S CB 1.381 64.599 63.200 0.030 0.000 1.122 89 S HN 0.671 nan 8.310 nan 0.000 0.462 90 C N 2.718 122.059 119.300 0.069 0.000 3.320 90 C HA 0.737 5.197 4.460 0.000 0.000 0.335 90 C C -1.426 173.613 174.990 0.081 0.000 1.430 90 C CA -1.017 58.044 59.018 0.071 0.000 1.271 90 C CB -0.318 27.473 27.740 0.085 0.000 1.609 90 C HN 0.938 nan 8.230 nan 0.000 0.457 91 L N 1.668 122.939 121.223 0.079 0.000 2.375 91 L HA 0.690 5.030 4.340 0.000 0.000 0.271 91 L C -0.339 176.634 176.870 0.172 0.000 1.107 91 L CA -0.403 54.497 54.840 0.100 0.000 0.806 91 L CB 1.514 43.596 42.059 0.038 0.000 1.146 91 L HN 0.647 nan 8.230 nan 0.000 0.447 92 V N 0.890 120.910 119.914 0.176 0.000 2.444 92 V HA 0.190 4.310 4.120 0.000 0.000 0.294 92 V C -0.603 175.562 176.094 0.117 0.000 1.022 92 V CA -0.717 61.654 62.300 0.119 0.000 0.850 92 V CB 1.738 33.480 31.823 -0.135 0.000 0.992 92 V HN 0.611 nan 8.190 nan 0.000 0.426 93 D N 3.407 123.877 120.400 0.118 0.000 2.336 93 D HA 0.155 4.795 4.640 0.000 0.000 0.249 93 D C 1.516 177.747 176.300 -0.115 0.000 1.213 93 D CA 0.341 54.278 54.000 -0.104 0.000 0.870 93 D CB 1.779 42.635 40.800 0.094 0.000 1.076 93 D HN 0.738 nan 8.370 nan 0.000 0.483 94 T N 1.282 115.701 114.554 -0.225 0.000 2.915 94 T HA -0.130 4.220 4.350 0.000 0.000 0.269 94 T C 1.423 176.049 174.700 -0.124 0.000 1.071 94 T CA 0.888 62.888 62.100 -0.167 0.000 1.132 94 T CB -0.048 68.693 68.868 -0.211 0.000 0.878 94 T HN 0.317 nan 8.240 nan 0.000 0.479 95 K N 0.944 121.271 120.400 -0.121 0.000 2.444 95 K HA 0.138 4.458 4.320 0.000 0.000 0.193 95 K C 0.034 176.647 176.600 0.021 0.000 1.024 95 K CA -0.084 56.179 56.287 -0.041 0.000 1.077 95 K CB 0.021 32.524 32.500 0.005 0.000 0.833 95 K HN 0.241 nan 8.250 nan 0.000 0.517 96 N N 1.897 120.620 118.700 0.039 0.000 2.714 96 N HA -0.208 4.532 4.740 0.000 0.000 0.252 96 N C -0.361 175.199 175.510 0.083 0.000 1.014 96 N CA 0.604 53.698 53.050 0.072 0.000 0.735 96 N CB -1.095 37.420 38.487 0.048 0.000 0.924 96 N HN 0.376 nan 8.380 nan 0.000 0.540 97 N N -1.265 117.525 118.700 0.150 0.000 2.317 97 N HA 0.074 4.814 4.740 0.000 0.000 0.199 97 N C -0.255 175.212 175.510 -0.071 0.000 1.145 97 N CA 0.379 53.464 53.050 0.059 0.000 0.882 97 N CB 0.312 38.869 38.487 0.117 0.000 1.113 97 N HN 0.265 nan 8.380 nan 0.000 0.486 98 W N 1.329 122.682 121.300 0.088 0.000 2.471 98 W HA 0.689 5.349 4.660 -0.000 0.000 0.318 98 W C -0.576 176.008 176.519 0.108 0.000 1.034 98 W CA -0.757 56.659 57.345 0.117 0.000 1.224 98 W CB 1.348 30.930 29.460 0.202 0.000 1.335 98 W HN -0.158 nan 8.180 nan 0.000 0.452 99 A N 5.430 128.385 122.820 0.225 0.000 2.323 99 A HA 0.764 5.084 4.320 0.000 0.000 0.305 99 A C -1.239 176.454 177.584 0.183 0.000 1.275 99 A CA -0.520 51.626 52.037 0.181 0.000 0.804 99 A CB 0.313 19.370 19.000 0.095 0.000 1.152 99 A HN 0.494 nan 8.150 nan 0.000 0.487 100 I N 4.217 124.918 120.570 0.219 0.000 2.447 100 I HA 0.273 4.443 4.170 0.000 0.000 0.287 100 I C -0.637 175.555 176.117 0.124 0.000 1.023 100 I CA -0.572 60.844 61.300 0.193 0.000 1.083 100 I CB 1.764 39.925 38.000 0.268 0.000 1.245 100 I HN 0.428 nan 8.210 nan 0.000 0.434 101 I N 5.857 126.480 120.570 0.089 0.000 2.347 101 I HA 0.260 4.430 4.170 0.000 0.000 0.294 101 I C 1.023 177.173 176.117 0.055 0.000 1.090 101 I CA 0.276 61.613 61.300 0.062 0.000 1.314 101 I CB 0.206 38.234 38.000 0.046 0.000 1.423 101 I HN 0.600 nan 8.210 nan 0.000 0.503 102 G N 6.136 114.962 108.800 0.044 0.000 2.671 102 G HA2 0.376 4.336 3.960 0.000 0.000 0.275 102 G HA3 0.376 4.336 3.960 0.000 0.000 0.275 102 G C 0.873 175.787 174.900 0.022 0.000 1.368 102 G CA -0.491 44.627 45.100 0.029 0.000 1.044 102 G HN 0.523 nan 8.290 nan 0.000 0.543 103 R N -0.323 120.184 120.500 0.013 0.000 2.148 103 R HA -0.052 4.288 4.340 0.000 0.000 0.223 103 R C 2.271 178.578 176.300 0.011 0.000 1.088 103 R CA 1.374 57.482 56.100 0.012 0.000 0.985 103 R CB -0.099 30.205 30.300 0.007 0.000 0.880 103 R HN 0.706 nan 8.270 nan 0.000 0.451 104 D N 0.860 121.266 120.400 0.009 0.000 2.133 104 D HA -0.218 4.422 4.640 0.000 0.000 0.192 104 D C 1.576 177.885 176.300 0.015 0.000 1.001 104 D CA 1.813 55.819 54.000 0.010 0.000 0.844 104 D CB -0.399 40.407 40.800 0.010 0.000 0.944 104 D HN 0.203 nan 8.370 nan 0.000 0.447 105 A N 0.002 122.833 122.820 0.019 0.000 1.935 105 A HA 0.145 4.465 4.320 0.000 0.000 0.214 105 A C 2.513 180.109 177.584 0.020 0.000 1.178 105 A CA 0.623 52.672 52.037 0.021 0.000 0.640 105 A CB -0.683 18.332 19.000 0.025 0.000 0.825 105 A HN 0.239 nan 8.150 nan 0.000 0.447 106 L N -0.492 120.744 121.223 0.021 0.000 2.093 106 L HA -0.214 4.126 4.340 0.000 0.000 0.208 106 L C 2.779 179.660 176.870 0.019 0.000 1.085 106 L CA 1.636 56.489 54.840 0.022 0.000 0.755 106 L CB -0.510 41.563 42.059 0.025 0.000 0.904 106 L HN 0.612 nan 8.230 nan 0.000 0.435 107 Q N 0.249 120.059 119.800 0.017 0.000 2.096 107 Q HA -0.324 4.016 4.340 0.000 0.000 0.208 107 Q C 2.199 178.207 176.000 0.014 0.000 0.993 107 Q CA 2.075 57.886 55.803 0.015 0.000 0.862 107 Q CB -0.120 28.625 28.738 0.012 0.000 0.915 107 Q HN 0.543 nan 8.270 nan 0.000 0.416 108 Q N -0.925 118.884 119.800 0.014 0.000 2.167 108 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 108 Q C 2.061 178.070 176.000 0.015 0.000 0.970 108 Q CA 1.365 57.176 55.803 0.014 0.000 0.855 108 Q CB 0.110 28.856 28.738 0.014 0.000 0.911 108 Q HN 0.520 nan 8.270 nan 0.000 0.438 109 C N 0.307 119.616 119.300 0.016 0.000 2.562 109 C HA 0.048 4.508 4.460 0.000 0.000 0.266 109 C C 0.462 175.462 174.990 0.017 0.000 1.382 109 C CA -0.167 58.862 59.018 0.017 0.000 1.742 109 C CB -0.689 27.063 27.740 0.020 0.000 1.812 109 C HN 0.538 nan 8.230 nan 0.000 0.559 110 Q N -0.549 119.260 119.800 0.016 0.000 2.487 110 Q HA -0.154 4.186 4.340 0.000 0.000 0.279 110 Q C 0.540 176.550 176.000 0.017 0.000 1.228 110 Q CA 0.383 56.195 55.803 0.014 0.000 0.873 110 Q CB -1.760 26.985 28.738 0.011 0.000 1.260 110 Q HN 0.825 nan 8.270 nan 0.000 0.471 111 G N 0.298 109.111 108.800 0.021 0.000 2.544 111 G HA2 0.444 4.404 3.960 0.000 0.000 0.242 111 G HA3 0.444 4.404 3.960 0.000 0.000 0.242 111 G C 0.230 175.148 174.900 0.030 0.000 1.247 111 G CA 0.244 45.359 45.100 0.025 0.000 0.840 111 G HN 0.521 nan 8.290 nan 0.000 0.578 112 V N 0.410 120.347 119.914 0.038 0.000 3.078 112 V HA 0.741 4.861 4.120 0.000 0.000 0.311 112 V C -0.575 175.563 176.094 0.073 0.000 1.138 112 V CA -1.356 60.976 62.300 0.053 0.000 1.007 112 V CB 1.971 33.828 31.823 0.056 0.000 1.045 112 V HN 0.719 nan 8.190 nan 0.000 0.432 113 L N 3.695 124.966 121.223 0.081 0.000 2.296 113 L HA 0.597 4.937 4.340 0.000 0.000 0.286 113 L C -1.679 175.275 176.870 0.140 0.000 1.023 113 L CA -0.711 54.180 54.840 0.086 0.000 0.812 113 L CB 1.577 43.665 42.059 0.049 0.000 1.223 113 L HN 1.006 nan 8.230 nan 0.000 0.421 114 Y N 5.979 126.284 120.300 0.009 0.000 2.338 114 Y HA 0.424 4.974 4.550 0.000 0.000 0.328 114 Y C -1.381 174.523 175.900 0.007 0.000 0.965 114 Y CA -1.011 57.093 58.100 0.008 0.000 1.208 114 Y CB 1.201 39.666 38.460 0.008 0.000 1.132 114 Y HN 0.406 nan 8.280 nan 0.000 0.469 115 L N 8.976 129.902 121.223 -0.495 0.000 2.259 115 L HA 0.479 4.819 4.340 0.000 0.000 0.288 115 L C -1.563 174.890 176.870 -0.695 0.000 1.051 115 L CA -2.056 52.489 54.840 -0.491 0.000 0.824 115 L CB -0.258 41.669 42.059 -0.220 0.000 1.206 115 L HN 0.701 nan 8.230 nan 0.000 0.429 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 62.847 63.100 -0.421 0.000 0.800 116 P CB 0.000 31.588 31.700 -0.186 0.000 0.726