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 3lin_1_J 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 0.000 177.175 177.300 -0.208 0.000 1.155 1 P CA 0.000 62.919 63.100 -0.301 0.000 0.800 1 P CB 0.000 31.547 31.700 -0.256 0.000 0.726 2 V N 1.303 121.143 119.914 -0.123 0.000 2.530 2 V HA 0.349 4.469 4.120 0.000 0.000 0.282 2 V C 0.497 176.561 176.094 -0.050 0.000 1.048 2 V CA -0.119 62.138 62.300 -0.072 0.000 0.997 2 V CB 0.788 32.584 31.823 -0.045 0.000 0.987 2 V HN 0.350 nan 8.190 nan 0.000 0.477 3 I N 7.368 127.921 120.570 -0.028 0.000 2.411 3 I HA 0.397 4.567 4.170 0.000 0.000 0.284 3 I C -1.949 174.171 176.117 0.004 0.000 1.012 3 I CA -1.501 59.792 61.300 -0.012 0.000 1.119 3 I CB 1.899 39.895 38.000 -0.007 0.000 1.261 3 I HN 0.544 nan 8.210 nan 0.000 0.448 4 P HA 0.444 nan 4.420 nan 0.000 0.276 4 P C -1.104 176.200 177.300 0.006 0.000 1.252 4 P CA -0.449 62.656 63.100 0.009 0.000 0.802 4 P CB 1.139 32.843 31.700 0.007 0.000 1.035 5 L N 1.278 122.503 121.223 0.004 0.000 2.341 5 L HA 0.554 4.895 4.340 0.000 0.000 0.278 5 L C -0.235 176.633 176.870 -0.003 0.000 1.005 5 L CA -0.422 54.418 54.840 -0.001 0.000 0.818 5 L CB 1.769 43.826 42.059 -0.003 0.000 1.259 5 L HN 0.374 nan 8.230 nan 0.000 0.418 6 D N 3.946 124.343 120.400 -0.004 0.000 2.891 6 D HA 0.256 4.896 4.640 0.000 0.000 0.224 6 D C -2.070 174.226 176.300 -0.006 0.000 1.321 6 D CA -1.401 52.596 54.000 -0.005 0.000 0.929 6 D CB 2.778 43.577 40.800 -0.002 0.000 1.551 6 D HN 0.119 nan 8.370 nan 0.000 0.574 7 P HA -0.042 nan 4.420 nan 0.000 0.219 7 P C 0.917 178.211 177.300 -0.008 0.000 1.146 7 P CA 0.676 63.770 63.100 -0.010 0.000 0.808 7 P CB 0.258 31.952 31.700 -0.010 0.000 0.779 8 A N -0.856 121.961 122.820 -0.005 0.000 2.169 8 A HA 0.076 4.396 4.320 0.000 0.000 0.212 8 A C 1.217 178.800 177.584 -0.002 0.000 1.153 8 A CA 0.306 52.341 52.037 -0.003 0.000 0.756 8 A CB -0.419 18.580 19.000 -0.001 0.000 0.813 8 A HN 0.103 nan 8.150 nan 0.000 0.471 9 R N 0.363 120.862 120.500 -0.002 0.000 2.483 9 R HA 0.343 4.683 4.340 0.000 0.000 0.303 9 R C -0.834 175.465 176.300 -0.001 0.000 0.987 9 R CA -0.496 55.605 56.100 0.001 0.000 0.881 9 R CB 1.346 31.649 30.300 0.004 0.000 1.177 9 R HN 0.306 nan 8.270 nan 0.000 0.451 10 R N 3.401 123.900 120.500 -0.002 0.000 2.537 10 R HA 0.119 4.459 4.340 0.000 0.000 0.280 10 R C -2.006 174.297 176.300 0.005 0.000 1.058 10 R CA -1.390 54.707 56.100 -0.004 0.000 1.057 10 R CB 0.262 30.556 30.300 -0.010 0.000 0.973 10 R HN 0.332 nan 8.270 nan 0.000 0.438 11 P HA 0.063 nan 4.420 nan 0.000 0.280 11 P C -0.459 176.856 177.300 0.025 0.000 1.386 11 P CA -0.234 62.876 63.100 0.015 0.000 0.899 11 P CB 0.742 32.450 31.700 0.014 0.000 1.098 12 V N 2.251 122.184 119.914 0.031 0.000 2.919 12 V HA 0.694 4.814 4.120 0.000 0.000 0.316 12 V C -0.282 175.845 176.094 0.055 0.000 1.077 12 V CA -1.172 61.152 62.300 0.041 0.000 0.977 12 V CB 2.526 34.372 31.823 0.037 0.000 1.039 12 V HN 0.397 nan 8.190 nan 0.000 0.441 13 I N 1.259 121.866 120.570 0.061 0.000 2.769 13 I HA 0.519 4.689 4.170 0.000 0.000 0.298 13 I C -0.634 175.515 176.117 0.054 0.000 1.128 13 I CA -0.876 60.469 61.300 0.075 0.000 1.031 13 I CB 2.283 40.349 38.000 0.109 0.000 1.235 13 I HN 0.673 nan 8.210 nan 0.000 0.423 14 K N 4.994 125.423 120.400 0.047 0.000 2.249 14 K HA 0.671 4.991 4.320 0.000 0.000 0.280 14 K C -0.816 175.788 176.600 0.006 0.000 1.033 14 K CA -0.327 55.977 56.287 0.028 0.000 0.946 14 K CB 1.537 34.052 32.500 0.025 0.000 1.005 14 K HN 0.627 nan 8.250 nan 0.000 0.469 15 A N 2.593 125.413 122.820 0.000 0.000 2.488 15 A HA 0.254 4.574 4.320 0.000 0.000 0.298 15 A C -1.028 176.546 177.584 -0.017 0.000 1.044 15 A CA -0.682 51.342 52.037 -0.022 0.000 0.693 15 A CB 1.417 20.410 19.000 -0.012 0.000 1.272 15 A HN 0.666 nan 8.150 nan 0.000 0.402 16 Q N 1.788 121.569 119.800 -0.031 0.000 2.296 16 Q HA 0.563 4.903 4.340 0.000 0.000 0.257 16 Q C -1.428 174.556 176.000 -0.027 0.000 0.942 16 Q CA -0.282 55.507 55.803 -0.023 0.000 0.939 16 Q CB 1.123 29.844 28.738 -0.027 0.000 1.198 16 Q HN 0.554 nan 8.270 nan 0.000 0.429 17 V N 4.277 124.176 119.914 -0.025 0.000 2.384 17 V HA 0.189 4.309 4.120 0.000 0.000 0.287 17 V C -0.608 175.450 176.094 -0.060 0.000 1.020 17 V CA -0.735 61.543 62.300 -0.037 0.000 0.850 17 V CB 1.669 33.471 31.823 -0.034 0.000 0.987 17 V HN 0.733 nan 8.190 nan 0.000 0.436 18 D N 3.216 123.580 120.400 -0.060 0.000 2.427 18 D HA 0.230 4.870 4.640 0.000 0.000 0.226 18 D C 1.218 177.453 176.300 -0.108 0.000 1.076 18 D CA -0.112 53.843 54.000 -0.075 0.000 0.849 18 D CB 1.941 42.717 40.800 -0.040 0.000 1.052 18 D HN 0.649 nan 8.370 nan 0.000 0.515 19 T N 0.657 115.085 114.554 -0.209 0.000 3.118 19 T HA -0.074 4.277 4.350 0.000 0.000 0.260 19 T C 0.841 175.458 174.700 -0.139 0.000 1.139 19 T CA 0.343 62.271 62.100 -0.286 0.000 1.085 19 T CB -0.314 68.058 68.868 -0.827 0.000 0.934 19 T HN 0.620 nan 8.240 nan 0.000 0.518 20 Q N 0.107 119.849 119.800 -0.096 0.000 2.452 20 Q HA -0.209 4.131 4.340 0.000 0.000 0.248 20 Q C 0.906 176.887 176.000 -0.030 0.000 0.874 20 Q CA 1.327 57.106 55.803 -0.040 0.000 1.208 20 Q CB -2.835 25.900 28.738 -0.006 0.000 1.569 20 Q HN 0.872 nan 8.270 nan 0.000 0.579 21 T N -4.320 110.190 114.554 -0.073 0.000 3.016 21 T HA 0.345 4.695 4.350 0.000 0.000 0.271 21 T C 0.319 174.977 174.700 -0.070 0.000 0.968 21 T CA 0.532 62.613 62.100 -0.031 0.000 0.891 21 T CB 0.747 69.648 68.868 0.056 0.000 1.149 21 T HN 0.378 nan 8.240 nan 0.000 0.524 22 S N 0.842 116.464 115.700 -0.130 0.000 2.643 22 S HA 0.453 4.923 4.470 0.000 0.000 0.270 22 S C -0.491 174.024 174.600 -0.141 0.000 1.166 22 S CA -1.160 56.942 58.200 -0.163 0.000 0.815 22 S CB 0.721 63.769 63.200 -0.252 0.000 1.139 22 S HN 0.626 nan 8.310 nan 0.000 0.472 23 H N -0.507 118.530 119.070 -0.056 0.000 2.836 23 H HA 0.339 4.895 4.556 0.000 0.000 0.368 23 H C -2.842 172.446 175.328 -0.067 0.000 1.164 23 H CA -1.019 54.998 56.048 -0.052 0.000 1.425 23 H CB -0.861 28.879 29.762 -0.036 0.000 1.414 23 H HN 0.242 nan 8.280 nan 0.000 0.614 24 P HA 0.104 nan 4.420 nan 0.000 0.266 24 P C -0.689 176.688 177.300 0.128 0.000 1.195 24 P CA 0.332 63.473 63.100 0.068 0.000 0.768 24 P CB 0.556 32.275 31.700 0.032 0.000 0.838 25 K N 0.939 121.362 120.400 0.039 0.000 2.426 25 K HA 0.476 4.796 4.320 0.000 0.000 0.251 25 K C -0.548 176.061 176.600 0.015 0.000 0.941 25 K CA -0.715 55.598 56.287 0.043 0.000 0.808 25 K CB 1.611 34.115 32.500 0.007 0.000 1.265 25 K HN 0.209 nan 8.250 nan 0.000 0.432 26 T N 3.036 117.603 114.554 0.022 0.000 2.780 26 T HA 0.388 4.739 4.350 0.000 0.000 0.294 26 T C 0.163 174.874 174.700 0.019 0.000 0.949 26 T CA -0.433 61.676 62.100 0.015 0.000 1.074 26 T CB -0.176 68.701 68.868 0.015 0.000 0.910 26 T HN 0.490 nan 8.240 nan 0.000 0.501 27 I N -0.154 120.429 120.570 0.021 0.000 3.108 27 I HA 0.698 4.868 4.170 0.000 0.000 0.312 27 I C -0.538 175.602 176.117 0.038 0.000 1.095 27 I CA -1.214 60.106 61.300 0.034 0.000 1.000 27 I CB 2.392 40.417 38.000 0.042 0.000 1.229 27 I HN 0.396 nan 8.210 nan 0.000 0.454 28 E N 2.567 122.797 120.200 0.050 0.000 2.133 28 E HA 0.666 5.016 4.350 0.000 0.000 0.274 28 E C -1.277 175.361 176.600 0.065 0.000 0.930 28 E CA -0.752 55.679 56.400 0.052 0.000 0.770 28 E CB 1.655 31.386 29.700 0.051 0.000 1.104 28 E HN 0.830 nan 8.360 nan 0.000 0.403 29 A N 4.420 127.276 122.820 0.059 0.000 2.365 29 A HA 0.447 4.767 4.320 0.000 0.000 0.318 29 A C -1.105 176.511 177.584 0.053 0.000 1.091 29 A CA -0.791 51.285 52.037 0.066 0.000 0.763 29 A CB 1.147 20.185 19.000 0.063 0.000 1.248 29 A HN 0.645 nan 8.150 nan 0.000 0.442 30 L N 2.205 123.456 121.223 0.046 0.000 2.367 30 L HA 0.399 4.739 4.340 0.000 0.000 0.275 30 L C -0.852 176.035 176.870 0.027 0.000 1.129 30 L CA -0.212 54.643 54.840 0.024 0.000 0.839 30 L CB 0.363 42.419 42.059 -0.005 0.000 1.133 30 L HN 0.523 nan 8.230 nan 0.000 0.453 31 L N 5.420 126.659 121.223 0.028 0.000 2.278 31 L HA 0.349 4.689 4.340 0.000 0.000 0.287 31 L C -0.425 176.454 176.870 0.015 0.000 1.072 31 L CA 0.276 55.135 54.840 0.032 0.000 0.819 31 L CB 0.356 42.441 42.059 0.042 0.000 1.176 31 L HN 0.607 nan 8.230 nan 0.000 0.435 32 D N 1.227 121.634 120.400 0.011 0.000 2.421 32 D HA 0.150 4.790 4.640 0.000 0.000 0.254 32 D C 1.077 177.376 176.300 -0.002 0.000 1.238 32 D CA -0.141 53.857 54.000 -0.004 0.000 0.919 32 D CB 1.262 42.052 40.800 -0.016 0.000 1.152 32 D HN 0.596 nan 8.370 nan 0.000 0.552 33 T N -0.256 114.297 114.554 -0.001 0.000 3.035 33 T HA 0.043 4.393 4.350 0.000 0.000 0.268 33 T C 1.700 176.395 174.700 -0.008 0.000 1.109 33 T CA 0.749 62.850 62.100 0.001 0.000 1.119 33 T CB 0.071 68.941 68.868 0.003 0.000 0.900 33 T HN 0.299 nan 8.240 nan 0.000 0.503 34 G N 0.679 109.469 108.800 -0.016 0.000 2.985 34 G HA2 0.482 4.442 3.960 0.000 0.000 0.209 34 G HA3 0.482 4.442 3.960 0.000 0.000 0.209 34 G C 0.473 175.356 174.900 -0.028 0.000 1.165 34 G CA 0.023 45.110 45.100 -0.022 0.000 0.776 34 G HN 0.809 nan 8.290 nan 0.000 0.541 35 A N 0.479 123.283 122.820 -0.026 0.000 2.260 35 A HA 0.523 4.843 4.320 0.000 0.000 0.308 35 A C 0.644 178.212 177.584 -0.026 0.000 1.254 35 A CA -0.468 51.548 52.037 -0.034 0.000 0.874 35 A CB 0.777 19.758 19.000 -0.031 0.000 1.153 35 A HN 0.048 nan 8.150 nan 0.000 0.527 36 D N 1.558 121.937 120.400 -0.035 0.000 2.183 36 D HA 0.016 4.656 4.640 0.000 0.000 0.203 36 D C 0.421 176.708 176.300 -0.021 0.000 0.969 36 D CA 1.588 55.572 54.000 -0.026 0.000 0.842 36 D CB 0.082 40.862 40.800 -0.032 0.000 0.957 36 D HN 0.593 nan 8.370 nan 0.000 0.484 37 M N -0.678 118.904 119.600 -0.031 0.000 2.550 37 M HA 0.213 4.693 4.480 0.000 0.000 0.292 37 M C -0.563 175.733 176.300 -0.007 0.000 1.221 37 M CA -0.448 54.842 55.300 -0.018 0.000 0.873 37 M CB 2.818 35.401 32.600 -0.029 0.000 1.727 37 M HN -0.361 nan 8.290 nan 0.000 0.459 38 T N 1.715 116.280 114.554 0.020 0.000 2.913 38 T HA 0.442 4.792 4.350 0.000 0.000 0.297 38 T C -0.679 174.064 174.700 0.072 0.000 1.029 38 T CA -0.334 61.793 62.100 0.044 0.000 1.104 38 T CB 0.631 69.530 68.868 0.050 0.000 0.964 38 T HN 0.365 nan 8.240 nan 0.000 0.532 39 V N 5.137 125.118 119.914 0.112 0.000 2.487 39 V HA 0.582 4.702 4.120 0.000 0.000 0.298 39 V C 0.055 176.276 176.094 0.212 0.000 1.028 39 V CA -0.887 61.528 62.300 0.192 0.000 0.860 39 V CB 1.279 33.272 31.823 0.284 0.000 0.991 39 V HN 0.795 nan 8.190 nan 0.000 0.427 40 I N 2.550 123.256 120.570 0.228 0.000 2.740 40 I HA 0.769 4.939 4.170 0.000 0.000 0.303 40 I C -2.859 173.395 176.117 0.227 0.000 1.044 40 I CA -2.957 58.470 61.300 0.212 0.000 1.064 40 I CB 2.656 40.771 38.000 0.192 0.000 1.249 40 I HN 0.327 nan 8.210 nan 0.000 0.433 41 P HA 0.233 nan 4.420 nan 0.000 0.271 41 P C 0.661 178.076 177.300 0.192 0.000 1.216 41 P CA -0.078 63.097 63.100 0.125 0.000 0.776 41 P CB 1.155 32.903 31.700 0.079 0.000 0.881 42 I N 2.794 123.429 120.570 0.109 0.000 2.567 42 I HA -0.262 3.908 4.170 0.000 0.000 0.257 42 I C 1.811 178.050 176.117 0.203 0.000 1.184 42 I CA 1.348 62.737 61.300 0.148 0.000 1.451 42 I CB -0.148 37.829 38.000 -0.039 0.000 1.089 42 I HN 0.353 nan 8.210 nan 0.000 0.441 43 A N 0.432 123.308 122.820 0.094 0.000 2.131 43 A HA -0.154 4.166 4.320 0.000 0.000 0.220 43 A C 2.127 179.737 177.584 0.045 0.000 1.158 43 A CA 1.328 53.396 52.037 0.051 0.000 0.665 43 A CB -0.858 18.149 19.000 0.011 0.000 0.795 43 A HN 0.560 nan 8.150 nan 0.000 0.460 44 L N -1.940 119.319 121.223 0.060 0.000 2.376 44 L HA 0.038 4.379 4.340 0.000 0.000 0.219 44 L C 0.139 176.876 176.870 -0.222 0.000 1.133 44 L CA 0.035 54.805 54.840 -0.117 0.000 0.816 44 L CB -0.249 41.666 42.059 -0.242 0.000 0.933 44 L HN 0.290 nan 8.230 nan 0.000 0.449 45 F N -0.295 119.630 119.950 -0.042 0.000 2.397 45 F HA 0.215 4.742 4.527 0.000 0.000 0.331 45 F C 1.150 176.921 175.800 -0.048 0.000 1.090 45 F CA -1.064 56.912 58.000 -0.041 0.000 1.065 45 F CB 1.041 40.024 39.000 -0.027 0.000 1.184 45 F HN -0.164 nan 8.300 nan 0.000 0.499 46 S N 0.392 116.166 115.700 0.123 0.000 2.568 46 S HA 0.017 4.487 4.470 0.000 0.000 0.282 46 S C 0.917 175.564 174.600 0.078 0.000 1.338 46 S CA -0.495 57.742 58.200 0.061 0.000 1.045 46 S CB 0.906 64.126 63.200 0.033 0.000 0.873 46 S HN 0.629 nan 8.310 nan 0.000 0.516 47 S N 2.024 117.746 115.700 0.036 0.000 2.493 47 S HA -0.068 4.402 4.470 0.000 0.000 0.243 47 S C 0.682 175.288 174.600 0.010 0.000 0.991 47 S CA 0.886 59.097 58.200 0.019 0.000 0.957 47 S CB -0.522 62.680 63.200 0.003 0.000 0.756 47 S HN 0.812 nan 8.310 nan 0.000 0.521 48 N N 0.930 119.641 118.700 0.019 0.000 2.282 48 N HA 0.107 4.847 4.740 0.000 0.000 0.240 48 N C -0.541 174.977 175.510 0.013 0.000 1.182 48 N CA 0.001 53.057 53.050 0.009 0.000 0.874 48 N CB 0.357 38.849 38.487 0.008 0.000 1.126 48 N HN 0.214 nan 8.380 nan 0.000 0.516 49 T N 1.661 116.230 114.554 0.025 0.000 2.913 49 T HA 0.323 4.673 4.350 0.000 0.000 0.297 49 T C -2.381 172.306 174.700 -0.021 0.000 1.029 49 T CA -0.944 61.175 62.100 0.032 0.000 1.104 49 T CB 0.905 69.840 68.868 0.111 0.000 0.964 49 T HN 0.011 nan 8.240 nan 0.000 0.532 50 P HA 0.486 nan 4.420 nan 0.000 0.282 50 P C -1.073 176.193 177.300 -0.057 0.000 1.274 50 P CA -0.353 62.730 63.100 -0.028 0.000 0.770 50 P CB 0.329 32.024 31.700 -0.008 0.000 0.867 51 L N 3.203 124.377 121.223 -0.082 0.000 2.410 51 L HA 0.442 4.782 4.340 0.000 0.000 0.270 51 L C 0.212 177.043 176.870 -0.064 0.000 0.983 51 L CA -1.019 53.756 54.840 -0.108 0.000 0.822 51 L CB 2.349 44.286 42.059 -0.203 0.000 1.285 51 L HN 0.179 nan 8.230 nan 0.000 0.409 52 K N 2.147 122.522 120.400 -0.041 0.000 2.298 52 K HA 0.252 4.572 4.320 0.000 0.000 0.280 52 K C -0.454 176.139 176.600 -0.011 0.000 1.032 52 K CA -0.737 55.538 56.287 -0.019 0.000 0.958 52 K CB 0.453 32.948 32.500 -0.007 0.000 0.978 52 K HN 0.360 nan 8.250 nan 0.000 0.472 53 N N 1.247 119.945 118.700 -0.004 0.000 2.479 53 N HA 0.092 4.832 4.740 0.000 0.000 0.257 53 N C -0.162 175.363 175.510 0.024 0.000 1.232 53 N CA 0.249 53.305 53.050 0.010 0.000 0.920 53 N CB 1.060 39.552 38.487 0.008 0.000 1.105 53 N HN 0.540 nan 8.380 nan 0.000 0.444 54 T N -1.084 113.498 114.554 0.047 0.000 2.792 54 T HA 0.427 4.777 4.350 0.000 0.000 0.303 54 T C -1.270 173.471 174.700 0.067 0.000 1.310 54 T CA -0.581 61.548 62.100 0.050 0.000 1.007 54 T CB 1.034 69.932 68.868 0.050 0.000 1.335 54 T HN 0.291 nan 8.240 nan 0.000 0.504 55 S N 1.238 116.966 115.700 0.046 0.000 2.454 55 S HA 0.775 5.245 4.470 0.000 0.000 0.306 55 S C -1.101 173.517 174.600 0.031 0.000 1.100 55 S CA -0.458 57.768 58.200 0.044 0.000 1.087 55 S CB 0.702 63.914 63.200 0.022 0.000 1.019 55 S HN 0.548 nan 8.310 nan 0.000 0.480 56 V N 5.230 125.172 119.914 0.047 0.000 2.656 56 V HA 0.524 4.644 4.120 0.000 0.000 0.307 56 V C -0.728 175.358 176.094 -0.013 0.000 1.051 56 V CA -0.899 61.390 62.300 -0.019 0.000 0.893 56 V CB 1.759 33.511 31.823 -0.119 0.000 0.999 56 V HN 0.788 nan 8.190 nan 0.000 0.426 57 L N 4.671 125.869 121.223 -0.041 0.000 2.257 57 L HA 0.856 5.196 4.340 0.000 0.000 0.290 57 L C 0.409 177.260 176.870 -0.031 0.000 1.044 57 L CA 0.663 55.488 54.840 -0.025 0.000 0.810 57 L CB 0.541 42.585 42.059 -0.025 0.000 1.193 57 L HN 0.757 nan 8.230 nan 0.000 0.425 58 G N 2.647 111.448 108.800 0.003 0.000 3.013 58 G HA2 0.568 4.528 3.960 0.000 0.000 0.278 58 G HA3 0.568 4.528 3.960 0.000 0.000 0.278 58 G C 0.407 175.317 174.900 0.017 0.000 1.353 58 G CA -0.156 44.953 45.100 0.016 0.000 1.043 58 G HN 0.813 nan 8.290 nan 0.000 0.523 59 A N -0.785 122.047 122.820 0.019 0.000 1.940 59 A HA 0.117 4.437 4.320 0.000 0.000 0.219 59 A C 2.286 179.887 177.584 0.027 0.000 1.176 59 A CA 2.264 54.309 52.037 0.014 0.000 0.631 59 A CB -0.863 18.140 19.000 0.005 0.000 0.814 59 A HN 1.349 nan 8.150 nan 0.000 0.446 60 G N -1.153 107.677 108.800 0.051 0.000 3.155 60 G HA2 0.448 4.408 3.960 0.000 0.000 0.213 60 G HA3 0.448 4.408 3.960 0.000 0.000 0.213 60 G C 0.957 175.875 174.900 0.030 0.000 1.196 60 G CA 0.616 45.747 45.100 0.052 0.000 0.846 60 G HN 1.585 nan 8.290 nan 0.000 0.516 61 G N -0.512 108.300 108.800 0.021 0.000 2.693 61 G HA2 -0.168 3.792 3.960 0.000 0.000 0.226 61 G HA3 -0.168 3.792 3.960 0.000 0.000 0.226 61 G C -0.206 174.697 174.900 0.006 0.000 1.354 61 G CA -0.091 45.015 45.100 0.009 0.000 0.873 61 G HN 0.713 nan 8.290 nan 0.000 0.562 62 Q N -0.298 119.500 119.800 -0.003 0.000 2.313 62 Q HA 0.591 4.931 4.340 0.000 0.000 0.266 62 Q C 0.345 176.331 176.000 -0.024 0.000 0.989 62 Q CA 0.905 56.705 55.803 -0.005 0.000 0.890 62 Q CB 0.919 29.654 28.738 -0.005 0.000 1.200 62 Q HN 0.890 nan 8.270 nan 0.000 0.396 63 T N 2.991 117.537 114.554 -0.014 0.000 2.863 63 T HA 0.312 4.662 4.350 0.000 0.000 0.285 63 T C -0.056 174.653 174.700 0.014 0.000 1.009 63 T CA -0.496 61.561 62.100 -0.071 0.000 0.989 63 T CB 0.959 69.682 68.868 -0.243 0.000 1.004 63 T HN 0.731 nan 8.240 nan 0.000 0.455 64 Q N 1.820 121.621 119.800 0.001 0.000 2.280 64 Q HA 0.127 4.467 4.340 0.000 0.000 0.228 64 Q C 0.206 176.240 176.000 0.056 0.000 0.857 64 Q CA 0.252 56.077 55.803 0.036 0.000 0.939 64 Q CB 0.801 29.550 28.738 0.018 0.000 1.114 64 Q HN 0.795 nan 8.270 nan 0.000 0.514 65 D N -1.456 118.982 120.400 0.063 0.000 2.473 65 D HA -0.022 4.618 4.640 0.000 0.000 0.230 65 D C 1.395 177.756 176.300 0.103 0.000 1.097 65 D CA 0.222 54.271 54.000 0.082 0.000 0.861 65 D CB -0.574 40.275 40.800 0.082 0.000 1.114 65 D HN 0.264 nan 8.370 nan 0.000 0.500 66 H N -0.687 118.310 119.070 -0.121 0.000 2.421 66 H HA 0.067 4.623 4.556 0.000 0.000 0.298 66 H C -0.052 174.929 175.328 -0.577 0.000 1.087 66 H CA 0.574 56.386 56.048 -0.393 0.000 1.330 66 H CB 0.166 29.620 29.762 -0.515 0.000 1.388 66 H HN 0.088 nan 8.280 nan 0.000 0.526 67 F N 0.564 120.575 119.950 0.102 0.000 2.508 67 F HA 0.390 4.917 4.527 0.000 0.000 0.325 67 F C 0.248 176.049 175.800 0.003 0.000 1.090 67 F CA -1.002 57.026 58.000 0.046 0.000 0.945 67 F CB 1.703 40.742 39.000 0.064 0.000 1.156 67 F HN -0.236 nan 8.300 nan 0.000 0.463 68 K N 1.621 122.105 120.400 0.139 0.000 2.346 68 K HA 0.644 4.964 4.320 0.000 0.000 0.238 68 K C -1.658 174.968 176.600 0.043 0.000 1.039 68 K CA -1.125 55.187 56.287 0.043 0.000 0.861 68 K CB 2.570 35.035 32.500 -0.059 0.000 1.278 68 K HN 0.349 nan 8.250 nan 0.000 0.460 69 L N 1.293 122.518 121.223 0.004 0.000 2.317 69 L HA 0.271 4.611 4.340 0.000 0.000 0.281 69 L C 0.212 177.070 176.870 -0.021 0.000 1.024 69 L CA -0.045 54.801 54.840 0.010 0.000 0.810 69 L CB 1.441 43.510 42.059 0.016 0.000 1.240 69 L HN 0.793 nan 8.230 nan 0.000 0.427 70 T N 0.151 114.712 114.554 0.012 0.000 2.855 70 T HA 0.119 4.469 4.350 0.000 0.000 0.314 70 T C 1.064 175.785 174.700 0.035 0.000 1.077 70 T CA 0.017 62.138 62.100 0.035 0.000 1.095 70 T CB 0.366 69.323 68.868 0.147 0.000 0.987 70 T HN 0.613 nan 8.240 nan 0.000 0.546 71 S N 1.220 116.948 115.700 0.046 0.000 2.421 71 S HA 0.230 4.700 4.470 0.000 0.000 0.224 71 S C 0.676 175.308 174.600 0.053 0.000 1.035 71 S CA 0.029 58.253 58.200 0.040 0.000 0.953 71 S CB -0.276 62.944 63.200 0.034 0.000 0.810 71 S HN 0.574 nan 8.310 nan 0.000 0.497 72 L N 1.797 123.068 121.223 0.080 0.000 2.334 72 L HA 0.490 4.830 4.340 0.000 0.000 0.272 72 L C -2.679 174.235 176.870 0.073 0.000 1.020 72 L CA -2.742 52.139 54.840 0.068 0.000 0.812 72 L CB 0.777 42.877 42.059 0.069 0.000 1.264 72 L HN -0.128 nan 8.230 nan 0.000 0.439 73 P HA 0.004 nan 4.420 nan 0.000 0.269 73 P C -0.948 176.381 177.300 0.048 0.000 1.211 73 P CA -0.097 63.030 63.100 0.046 0.000 0.781 73 P CB 0.527 32.244 31.700 0.029 0.000 0.877 74 V N 3.177 123.118 119.914 0.046 0.000 2.513 74 V HA 0.349 4.469 4.120 0.000 0.000 0.299 74 V C 0.155 176.256 176.094 0.010 0.000 1.035 74 V CA -0.538 61.780 62.300 0.030 0.000 0.889 74 V CB 1.236 33.090 31.823 0.053 0.000 0.988 74 V HN 0.278 nan 8.190 nan 0.000 0.440 75 L N 5.643 126.861 121.223 -0.008 0.000 2.307 75 L HA 0.663 5.003 4.340 0.000 0.000 0.284 75 L C -0.669 176.189 176.870 -0.021 0.000 1.023 75 L CA -0.405 54.428 54.840 -0.012 0.000 0.810 75 L CB 1.579 43.629 42.059 -0.015 0.000 1.231 75 L HN 0.423 nan 8.230 nan 0.000 0.423 76 I N 3.036 123.592 120.570 -0.023 0.000 2.447 76 I HA 0.415 4.586 4.170 0.000 0.000 0.287 76 I C -0.339 175.744 176.117 -0.055 0.000 1.023 76 I CA -0.515 60.766 61.300 -0.032 0.000 1.083 76 I CB 2.019 40.007 38.000 -0.020 0.000 1.245 76 I HN 0.582 nan 8.210 nan 0.000 0.434 77 R N 6.474 126.934 120.500 -0.067 0.000 2.295 77 R HA 0.628 4.968 4.340 0.000 0.000 0.324 77 R C -0.915 175.298 176.300 -0.144 0.000 0.968 77 R CA -0.684 55.357 56.100 -0.099 0.000 0.837 77 R CB 1.605 31.859 30.300 -0.077 0.000 1.133 77 R HN 0.504 nan 8.270 nan 0.000 0.450 78 L N 4.653 125.726 121.223 -0.250 0.000 2.379 78 L HA 0.342 4.682 4.340 0.000 0.000 0.269 78 L C -1.393 175.214 176.870 -0.438 0.000 1.084 78 L CA -2.172 52.426 54.840 -0.402 0.000 0.802 78 L CB 1.277 42.908 42.059 -0.714 0.000 1.175 78 L HN 0.353 nan 8.230 nan 0.000 0.448 79 P HA -0.152 nan 4.420 nan 0.000 0.218 79 P C 0.789 178.038 177.300 -0.085 0.000 1.149 79 P CA 1.312 64.335 63.100 -0.129 0.000 0.817 79 P CB 0.052 31.762 31.700 0.017 0.000 0.785 80 F N -2.265 117.687 119.950 0.004 0.000 2.660 80 F HA 0.429 4.956 4.527 0.000 0.000 0.302 80 F C 0.444 176.245 175.800 0.002 0.000 1.103 80 F CA -0.822 57.179 58.000 0.002 0.000 1.340 80 F CB -0.090 38.911 39.000 0.002 0.000 1.048 80 F HN -0.357 nan 8.300 nan 0.000 0.551 81 R N 0.080 120.456 120.500 -0.207 0.000 2.621 81 R HA 0.296 4.636 4.340 0.000 0.000 0.284 81 R C 0.663 176.908 176.300 -0.091 0.000 0.998 81 R CA 0.078 56.120 56.100 -0.097 0.000 0.895 81 R CB 1.963 32.168 30.300 -0.159 0.000 1.195 81 R HN 0.206 nan 8.270 nan 0.000 0.450 82 T N -2.073 112.459 114.554 -0.036 0.000 2.894 82 T HA -0.041 4.309 4.350 0.000 0.000 0.258 82 T C 0.970 175.648 174.700 -0.038 0.000 1.043 82 T CA 0.617 62.696 62.100 -0.034 0.000 1.141 82 T CB -0.102 68.758 68.868 -0.013 0.000 0.873 82 T HN 0.454 nan 8.240 nan 0.000 0.449 83 T N 5.171 119.708 114.554 -0.029 0.000 2.902 83 T HA 0.281 4.631 4.350 0.000 0.000 0.301 83 T C -2.357 172.318 174.700 -0.041 0.000 1.012 83 T CA -0.923 61.162 62.100 -0.025 0.000 1.151 83 T CB 0.574 69.435 68.868 -0.012 0.000 0.946 83 T HN 0.302 nan 8.240 nan 0.000 0.542 84 P HA 0.301 nan 4.420 nan 0.000 0.279 84 P C -0.076 177.207 177.300 -0.028 0.000 1.239 84 P CA -0.554 62.522 63.100 -0.039 0.000 0.789 84 P CB 0.605 32.288 31.700 -0.029 0.000 0.933 85 I N 1.879 122.430 120.570 -0.031 0.000 2.648 85 I HA 0.058 4.228 4.170 0.000 0.000 0.284 85 I C 0.291 176.404 176.117 -0.008 0.000 1.153 85 I CA -0.021 61.270 61.300 -0.015 0.000 1.426 85 I CB 0.456 38.447 38.000 -0.014 0.000 1.381 85 I HN 0.037 nan 8.210 nan 0.000 0.571 86 V N 7.740 127.654 119.914 0.001 0.000 2.409 86 V HA 0.356 4.476 4.120 0.000 0.000 0.290 86 V C -0.100 176.001 176.094 0.013 0.000 1.017 86 V CA -0.542 61.761 62.300 0.006 0.000 0.841 86 V CB 1.382 33.209 31.823 0.005 0.000 1.003 86 V HN 0.452 nan 8.190 nan 0.000 0.426 87 L N 3.955 125.190 121.223 0.019 0.000 2.264 87 L HA 0.362 4.702 4.340 0.000 0.000 0.289 87 L C 1.579 178.466 176.870 0.030 0.000 1.044 87 L CA -0.155 54.701 54.840 0.026 0.000 0.807 87 L CB 1.590 43.669 42.059 0.033 0.000 1.192 87 L HN 0.617 nan 8.230 nan 0.000 0.425 88 T N 0.412 114.981 114.554 0.026 0.000 2.788 88 T HA -0.092 4.258 4.350 0.000 0.000 0.268 88 T C 0.775 175.496 174.700 0.035 0.000 1.044 88 T CA 1.549 63.665 62.100 0.027 0.000 1.139 88 T CB -0.011 68.870 68.868 0.020 0.000 0.867 88 T HN 0.762 nan 8.240 nan 0.000 0.454 89 S N -0.518 115.204 115.700 0.036 0.000 2.607 89 S HA 0.682 5.152 4.470 0.000 0.000 0.273 89 S C -0.629 174.002 174.600 0.051 0.000 1.148 89 S CA -0.877 57.350 58.200 0.046 0.000 0.833 89 S CB 1.857 65.078 63.200 0.035 0.000 1.130 89 S HN 0.629 nan 8.310 nan 0.000 0.470 90 C N 0.520 119.862 119.300 0.069 0.000 3.336 90 C HA 0.784 5.244 4.460 0.000 0.000 0.339 90 C C -0.920 174.120 174.990 0.083 0.000 1.468 90 C CA -1.164 57.895 59.018 0.069 0.000 1.287 90 C CB -0.465 27.322 27.740 0.078 0.000 1.682 90 C HN 1.015 nan 8.230 nan 0.000 0.451 91 L N 1.244 122.518 121.223 0.086 0.000 2.418 91 L HA 0.676 5.017 4.340 0.000 0.000 0.265 91 L C -0.355 176.633 176.870 0.197 0.000 1.143 91 L CA -0.387 54.528 54.840 0.124 0.000 0.809 91 L CB 1.296 43.393 42.059 0.064 0.000 1.124 91 L HN 0.619 nan 8.230 nan 0.000 0.456 92 V N 0.880 120.921 119.914 0.211 0.000 2.443 92 V HA 0.155 4.275 4.120 0.000 0.000 0.293 92 V C -0.585 175.605 176.094 0.159 0.000 1.021 92 V CA -0.679 61.709 62.300 0.146 0.000 0.848 92 V CB 1.657 33.418 31.823 -0.104 0.000 0.998 92 V HN 0.628 nan 8.190 nan 0.000 0.424 93 D N 3.654 124.142 120.400 0.146 0.000 2.344 93 D HA 0.106 4.746 4.640 0.000 0.000 0.253 93 D C 1.376 177.526 176.300 -0.250 0.000 1.255 93 D CA 0.354 54.269 54.000 -0.142 0.000 0.894 93 D CB 1.615 42.355 40.800 -0.099 0.000 1.067 93 D HN 0.714 nan 8.370 nan 0.000 0.492 94 T N 0.823 115.183 114.554 -0.323 0.000 3.067 94 T HA 0.065 4.415 4.350 0.000 0.000 0.257 94 T C 1.489 175.992 174.700 -0.328 0.000 1.105 94 T CA 0.444 62.386 62.100 -0.262 0.000 1.104 94 T CB 0.296 69.040 68.868 -0.207 0.000 0.925 94 T HN 0.219 nan 8.240 nan 0.000 0.498 95 K N 0.834 120.944 120.400 -0.484 0.000 2.172 95 K HA 0.208 4.528 4.320 0.000 0.000 0.203 95 K C 1.301 177.575 176.600 -0.543 0.000 1.040 95 K CA 0.510 56.481 56.287 -0.526 0.000 0.974 95 K CB 0.245 32.294 32.500 -0.753 0.000 0.857 95 K HN 0.185 nan 8.250 nan 0.000 0.464 96 N N 0.940 119.173 118.700 -0.779 0.000 2.184 96 N HA 0.029 4.769 4.740 0.000 0.000 0.206 96 N C -0.752 174.337 175.510 -0.702 0.000 1.151 96 N CA 0.132 52.618 53.050 -0.941 0.000 0.878 96 N CB 0.542 37.874 38.487 -1.925 0.000 1.014 96 N HN 0.101 nan 8.380 nan 0.000 0.512 97 N N 0.465 118.884 118.700 -0.468 0.000 2.716 97 N HA -0.188 4.552 4.740 0.000 0.000 0.250 97 N C -0.944 174.557 175.510 -0.015 0.000 1.033 97 N CA 0.490 53.428 53.050 -0.186 0.000 0.727 97 N CB -1.462 36.963 38.487 -0.104 0.000 0.950 97 N HN 0.420 nan 8.380 nan 0.000 0.541 98 W N -0.069 121.265 121.300 0.056 0.000 2.079 98 W HA 0.442 5.102 4.660 0.000 0.000 0.354 98 W C 0.603 177.179 176.519 0.094 0.000 1.302 98 W CA -0.854 56.541 57.345 0.083 0.000 1.281 98 W CB 0.584 30.123 29.460 0.132 0.000 1.165 98 W HN 0.188 nan 8.180 nan 0.000 0.603 99 A N 2.831 125.862 122.820 0.352 0.000 2.357 99 A HA 0.739 5.059 4.320 0.000 0.000 0.295 99 A C -1.235 176.449 177.584 0.167 0.000 1.121 99 A CA -0.659 51.511 52.037 0.222 0.000 0.742 99 A CB 0.460 19.552 19.000 0.153 0.000 1.181 99 A HN 0.591 nan 8.150 nan 0.000 0.454 100 I N 3.911 124.571 120.570 0.150 0.000 2.478 100 I HA 0.304 4.474 4.170 0.000 0.000 0.287 100 I C -0.783 175.376 176.117 0.069 0.000 1.042 100 I CA -0.600 60.754 61.300 0.089 0.000 1.067 100 I CB 1.829 39.873 38.000 0.072 0.000 1.233 100 I HN 0.431 nan 8.210 nan 0.000 0.431 101 I N 5.409 126.011 120.570 0.052 0.000 2.337 101 I HA 0.328 4.498 4.170 0.000 0.000 0.291 101 I C 0.920 177.058 176.117 0.034 0.000 1.046 101 I CA 0.321 61.648 61.300 0.046 0.000 1.324 101 I CB 0.618 38.647 38.000 0.048 0.000 1.409 101 I HN 0.647 nan 8.210 nan 0.000 0.494 102 G N 6.114 114.931 108.800 0.028 0.000 2.642 102 G HA2 0.395 4.355 3.960 0.000 0.000 0.291 102 G HA3 0.395 4.355 3.960 0.000 0.000 0.291 102 G C 0.848 175.758 174.900 0.018 0.000 1.345 102 G CA -0.534 44.575 45.100 0.015 0.000 1.043 102 G HN 0.556 nan 8.290 nan 0.000 0.528 103 R N -0.249 120.257 120.500 0.011 0.000 2.189 103 R HA -0.074 4.266 4.340 0.000 0.000 0.223 103 R C 2.105 178.414 176.300 0.016 0.000 1.092 103 R CA 1.441 57.550 56.100 0.014 0.000 0.989 103 R CB -0.084 30.221 30.300 0.007 0.000 0.876 103 R HN 0.721 nan 8.270 nan 0.000 0.457 104 D N 1.047 121.455 120.400 0.014 0.000 2.104 104 D HA -0.179 4.461 4.640 0.000 0.000 0.194 104 D C 1.708 178.021 176.300 0.021 0.000 0.994 104 D CA 1.660 55.669 54.000 0.016 0.000 0.830 104 D CB -0.441 40.368 40.800 0.014 0.000 0.959 104 D HN 0.151 nan 8.370 nan 0.000 0.452 105 A N 0.588 123.423 122.820 0.024 0.000 1.898 105 A HA 0.020 4.340 4.320 0.000 0.000 0.216 105 A C 2.632 180.237 177.584 0.036 0.000 1.181 105 A CA 1.071 53.125 52.037 0.027 0.000 0.620 105 A CB -0.902 18.115 19.000 0.028 0.000 0.819 105 A HN 0.273 nan 8.150 nan 0.000 0.442 106 L N -0.749 120.498 121.223 0.040 0.000 2.083 106 L HA -0.256 4.084 4.340 0.000 0.000 0.209 106 L C 2.876 179.773 176.870 0.045 0.000 1.083 106 L CA 1.802 56.672 54.840 0.050 0.000 0.752 106 L CB -0.484 41.601 42.059 0.044 0.000 0.899 106 L HN 0.588 nan 8.230 nan 0.000 0.433 107 Q N -0.040 119.780 119.800 0.033 0.000 2.096 107 Q HA -0.269 4.072 4.340 0.000 0.000 0.204 107 Q C 2.204 178.223 176.000 0.031 0.000 0.982 107 Q CA 1.692 57.512 55.803 0.028 0.000 0.850 107 Q CB 0.002 28.752 28.738 0.021 0.000 0.901 107 Q HN 0.554 nan 8.270 nan 0.000 0.422 108 Q N -0.952 118.866 119.800 0.030 0.000 2.224 108 Q HA -0.122 4.219 4.340 0.000 0.000 0.203 108 Q C 2.012 178.036 176.000 0.040 0.000 0.970 108 Q CA 1.117 56.937 55.803 0.028 0.000 0.865 108 Q CB 0.116 28.867 28.738 0.021 0.000 0.922 108 Q HN 0.472 nan 8.270 nan 0.000 0.445 109 C N 0.553 119.888 119.300 0.059 0.000 2.576 109 C HA 0.022 4.482 4.460 0.000 0.000 0.267 109 C C 0.580 175.622 174.990 0.087 0.000 1.364 109 C CA -0.113 58.964 59.018 0.098 0.000 1.723 109 C CB -0.920 26.911 27.740 0.151 0.000 1.778 109 C HN 0.560 nan 8.230 nan 0.000 0.572 110 Q N -0.526 119.308 119.800 0.056 0.000 2.481 110 Q HA -0.172 4.168 4.340 0.000 0.000 0.272 110 Q C 0.623 176.646 176.000 0.038 0.000 1.157 110 Q CA 0.339 56.166 55.803 0.040 0.000 0.935 110 Q CB -1.853 26.905 28.738 0.032 0.000 1.338 110 Q HN 0.823 nan 8.270 nan 0.000 0.494 111 G N 0.304 109.134 108.800 0.049 0.000 2.554 111 G HA2 0.397 4.357 3.960 0.000 0.000 0.238 111 G HA3 0.397 4.357 3.960 0.000 0.000 0.238 111 G C 0.221 175.139 174.900 0.031 0.000 1.259 111 G CA 0.258 45.383 45.100 0.042 0.000 0.843 111 G HN 0.570 nan 8.290 nan 0.000 0.582 112 V N 0.026 119.957 119.914 0.028 0.000 3.049 112 V HA 0.709 4.829 4.120 0.000 0.000 0.309 112 V C -0.379 175.746 176.094 0.051 0.000 1.148 112 V CA -1.343 60.979 62.300 0.037 0.000 0.990 112 V CB 1.741 33.585 31.823 0.035 0.000 1.039 112 V HN 0.645 nan 8.190 nan 0.000 0.430 113 L N 2.920 124.180 121.223 0.061 0.000 2.309 113 L HA 0.613 4.953 4.340 0.000 0.000 0.282 113 L C -1.249 175.703 176.870 0.137 0.000 1.036 113 L CA -0.655 54.229 54.840 0.073 0.000 0.806 113 L CB 1.694 43.775 42.059 0.037 0.000 1.220 113 L HN 0.891 nan 8.230 nan 0.000 0.429 114 Y N 4.294 124.587 120.300 -0.012 0.000 2.338 114 Y HA 0.556 5.106 4.550 0.000 0.000 0.333 114 Y C -1.584 174.309 175.900 -0.011 0.000 0.968 114 Y CA -1.028 57.065 58.100 -0.012 0.000 1.123 114 Y CB 1.314 39.766 38.460 -0.015 0.000 1.165 114 Y HN 0.327 nan 8.280 nan 0.000 0.452 115 L N 8.950 129.830 121.223 -0.572 0.000 2.316 115 L HA 0.552 4.892 4.340 0.000 0.000 0.280 115 L C -1.871 174.528 176.870 -0.785 0.000 1.006 115 L CA -1.707 52.817 54.840 -0.527 0.000 0.836 115 L CB 0.701 42.617 42.059 -0.238 0.000 1.221 115 L HN 0.646 nan 8.230 nan 0.000 0.418 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 62.785 63.100 -0.525 0.000 0.800 116 P CB 0.000 31.564 31.700 -0.227 0.000 0.726