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 1x7t_1_A DATA FIRST_RESID 9 DATA SEQUENCE KCPLMVKVLD AVRGSPAINV AVHVFRKAAD DTWEPFASGK TSESGELHGL DATA SEQUENCE TTEEEFVEGI YKVEIDTKSY WKALXISPFH EHAEVVFTAN DSGPRHYTIA DATA SEQUENCE ALLSPYSYST TAVVTNP 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.630 176.600 0.049 0.000 0.988 9 K CA 0.000 56.379 56.287 0.154 0.000 0.838 9 K CB 0.000 32.676 32.500 0.294 0.000 1.064 10 C N 3.231 122.499 119.300 -0.053 0.000 2.442 10 C HA 0.352 4.811 4.460 -0.001 0.000 0.362 10 C C -1.081 173.643 174.990 -0.443 0.000 1.242 10 C CA -0.376 58.546 59.018 -0.161 0.000 1.741 10 C CB 0.413 28.130 27.740 -0.039 0.000 2.378 10 C HN 0.450 nan 8.230 nan 0.000 0.549 11 P HA 0.088 nan 4.420 nan 0.000 0.255 11 P C -0.175 176.931 177.300 -0.324 0.000 1.248 11 P CA 0.501 63.225 63.100 -0.627 0.000 0.807 11 P CB 0.336 31.965 31.700 -0.117 0.000 1.150 12 L N 0.205 121.208 121.223 -0.367 0.000 2.491 12 L HA 0.509 4.848 4.340 -0.001 0.000 0.267 12 L C -1.213 175.528 176.870 -0.214 0.000 0.971 12 L CA -0.672 53.972 54.840 -0.327 0.000 0.857 12 L CB 1.524 43.183 42.059 -0.667 0.000 1.226 12 L HN -0.250 nan 8.230 nan 0.000 0.408 13 M N 4.649 124.162 119.600 -0.145 0.000 2.572 13 M HA 0.740 5.219 4.480 -0.001 0.000 0.299 13 M C -1.258 174.940 176.300 -0.170 0.000 1.205 13 M CA -0.956 54.233 55.300 -0.185 0.000 0.876 13 M CB 2.588 35.086 32.600 -0.170 0.000 1.728 13 M HN 0.240 nan 8.290 nan 0.000 0.458 14 V N 1.090 120.871 119.914 -0.221 0.000 2.656 14 V HA 0.877 4.997 4.120 -0.001 0.000 0.307 14 V C -0.334 175.645 176.094 -0.192 0.000 1.051 14 V CA -0.848 61.349 62.300 -0.172 0.000 0.893 14 V CB 1.602 33.335 31.823 -0.150 0.000 0.999 14 V HN 0.864 nan 8.190 nan 0.000 0.426 15 K N 2.494 122.808 120.400 -0.143 0.000 2.443 15 K HA 0.878 5.198 4.320 -0.001 0.000 0.252 15 K C -1.336 175.195 176.600 -0.115 0.000 0.933 15 K CA -0.537 55.674 56.287 -0.126 0.000 0.792 15 K CB 2.012 34.457 32.500 -0.091 0.000 1.185 15 K HN 0.603 nan 8.250 nan 0.000 0.425 16 V N 3.222 123.057 119.914 -0.130 0.000 2.638 16 V HA 0.621 4.741 4.120 -0.001 0.000 0.306 16 V C -0.519 175.489 176.094 -0.142 0.000 1.052 16 V CA -0.869 61.337 62.300 -0.157 0.000 0.885 16 V CB 1.451 33.129 31.823 -0.241 0.000 0.999 16 V HN 0.820 nan 8.190 nan 0.000 0.424 17 L N 2.970 124.127 121.223 -0.109 0.000 2.333 17 L HA 0.651 4.991 4.340 -0.001 0.000 0.269 17 L C -0.681 176.151 176.870 -0.063 0.000 1.010 17 L CA -0.584 54.217 54.840 -0.065 0.000 0.818 17 L CB 2.141 44.193 42.059 -0.012 0.000 1.306 17 L HN 0.583 nan 8.230 nan 0.000 0.430 18 D N 1.187 121.580 120.400 -0.011 0.000 2.329 18 D HA 0.343 4.982 4.640 -0.001 0.000 0.232 18 D C 0.382 176.780 176.300 0.164 0.000 1.088 18 D CA -0.336 53.716 54.000 0.086 0.000 0.835 18 D CB 2.237 43.103 40.800 0.111 0.000 1.078 18 D HN 0.607 nan 8.370 nan 0.000 0.495 19 A N 3.373 126.328 122.820 0.226 0.000 2.167 19 A HA 0.030 4.349 4.320 -0.001 0.000 0.214 19 A C 1.893 179.592 177.584 0.191 0.000 1.151 19 A CA 0.460 52.608 52.037 0.184 0.000 0.735 19 A CB 0.135 19.244 19.000 0.181 0.000 0.802 19 A HN 0.485 nan 8.150 nan 0.000 0.467 20 V N -0.452 119.628 119.914 0.275 0.000 2.379 20 V HA -0.109 4.010 4.120 -0.001 0.000 0.243 20 V C 2.453 178.651 176.094 0.172 0.000 1.035 20 V CA 1.861 64.297 62.300 0.227 0.000 1.035 20 V CB -0.560 31.452 31.823 0.315 0.000 0.673 20 V HN 0.510 nan 8.190 nan 0.000 0.457 21 R N 0.127 120.738 120.500 0.186 0.000 2.210 21 R HA 0.245 4.584 4.340 -0.001 0.000 0.203 21 R C 1.434 177.792 176.300 0.096 0.000 1.010 21 R CA 0.683 56.862 56.100 0.130 0.000 1.008 21 R CB -0.008 30.370 30.300 0.129 0.000 0.923 21 R HN 0.554 nan 8.270 nan 0.000 0.469 22 G N 1.558 110.417 108.800 0.097 0.000 2.298 22 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.287 22 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.287 22 G C -0.209 174.724 174.900 0.056 0.000 1.075 22 G CA 0.438 45.579 45.100 0.069 0.000 0.960 22 G HN 0.456 nan 8.290 nan 0.000 0.502 23 S N -1.826 113.909 115.700 0.058 0.000 2.625 23 S HA 0.873 5.342 4.470 -0.001 0.000 0.271 23 S C -3.183 171.432 174.600 0.025 0.000 1.161 23 S CA -1.412 56.813 58.200 0.042 0.000 0.820 23 S CB 2.688 65.919 63.200 0.051 0.000 1.137 23 S HN 0.105 nan 8.310 nan 0.000 0.470 24 P HA 0.342 nan 4.420 nan 0.000 0.267 24 P C -0.961 176.324 177.300 -0.025 0.000 1.200 24 P CA -0.049 63.041 63.100 -0.017 0.000 0.772 24 P CB 0.212 31.906 31.700 -0.011 0.000 0.855 25 A N 3.096 125.850 122.820 -0.110 0.000 2.316 25 A HA 0.436 4.756 4.320 -0.001 0.000 0.311 25 A C 0.058 177.566 177.584 -0.127 0.000 1.339 25 A CA -0.368 51.541 52.037 -0.214 0.000 0.960 25 A CB -0.352 18.277 19.000 -0.618 0.000 1.152 25 A HN 0.402 nan 8.150 nan 0.000 0.547 26 I N 2.078 122.678 120.570 0.051 0.000 2.488 26 I HA 0.261 4.430 4.170 -0.001 0.000 0.299 26 I C 0.774 176.936 176.117 0.076 0.000 0.984 26 I CA -0.658 60.665 61.300 0.039 0.000 1.250 26 I CB 0.372 38.400 38.000 0.045 0.000 1.389 26 I HN 1.011 nan 8.210 nan 0.000 0.488 27 N N 0.675 119.389 118.700 0.023 0.000 2.735 27 N HA -0.131 4.609 4.740 -0.001 0.000 0.248 27 N C -0.430 175.107 175.510 0.045 0.000 1.083 27 N CA -0.019 53.046 53.050 0.025 0.000 0.703 27 N CB -0.907 37.600 38.487 0.034 0.000 1.005 27 N HN 0.450 nan 8.380 nan 0.000 0.550 28 V N 0.731 120.636 119.914 -0.015 0.000 2.455 28 V HA 0.500 4.619 4.120 -0.001 0.000 0.273 28 V C 1.006 177.064 176.094 -0.058 0.000 1.045 28 V CA -0.343 61.924 62.300 -0.056 0.000 0.976 28 V CB 1.103 32.785 31.823 -0.235 0.000 0.993 28 V HN 0.364 nan 8.190 nan 0.000 0.475 29 A N 5.541 128.352 122.820 -0.015 0.000 2.425 29 A HA 0.605 4.924 4.320 -0.001 0.000 0.249 29 A C -0.309 177.252 177.584 -0.039 0.000 1.084 29 A CA -0.154 51.866 52.037 -0.028 0.000 0.781 29 A CB 0.487 19.520 19.000 0.056 0.000 1.019 29 A HN 0.727 nan 8.150 nan 0.000 0.490 30 V N 4.346 124.178 119.914 -0.137 0.000 2.623 30 V HA 0.348 4.467 4.120 -0.001 0.000 0.304 30 V C -0.663 175.286 176.094 -0.241 0.000 1.054 30 V CA -0.559 61.673 62.300 -0.112 0.000 0.882 30 V CB 1.600 33.344 31.823 -0.131 0.000 1.002 30 V HN 0.975 nan 8.190 nan 0.000 0.424 31 H N 3.029 122.023 119.070 -0.127 0.000 2.489 31 H HA 0.659 5.214 4.556 -0.000 0.000 0.343 31 H C -1.065 174.055 175.328 -0.347 0.000 1.086 31 H CA -0.532 55.360 56.048 -0.261 0.000 1.198 31 H CB 2.604 32.232 29.762 -0.223 0.000 1.490 31 H HN 0.405 nan 8.280 nan 0.000 0.504 32 V N 4.676 124.373 119.914 -0.361 0.000 2.513 32 V HA 0.341 4.460 4.120 -0.001 0.000 0.299 32 V C -0.546 175.316 176.094 -0.386 0.000 1.035 32 V CA -0.632 61.557 62.300 -0.185 0.000 0.889 32 V CB 1.073 32.941 31.823 0.076 0.000 0.988 32 V HN 0.481 nan 8.190 nan 0.000 0.440 33 F N 2.551 122.562 119.950 0.101 0.000 2.579 33 F HA 0.758 5.286 4.527 0.001 0.000 0.324 33 F C 0.151 176.018 175.800 0.110 0.000 1.058 33 F CA -0.880 57.205 58.000 0.142 0.000 0.944 33 F CB 1.879 40.903 39.000 0.039 0.000 1.245 33 F HN 0.311 nan 8.300 nan 0.000 0.477 34 R N 1.576 122.258 120.500 0.302 0.000 2.575 34 R HA 0.343 4.682 4.340 -0.001 0.000 0.293 34 R C -1.003 175.332 176.300 0.058 0.000 0.983 34 R CA -0.844 55.176 56.100 -0.133 0.000 0.887 34 R CB 1.595 31.611 30.300 -0.474 0.000 1.184 34 R HN 0.668 nan 8.270 nan 0.000 0.445 35 K N 2.389 122.712 120.400 -0.129 0.000 2.416 35 K HA 0.152 4.471 4.320 -0.001 0.000 0.283 35 K C -0.358 176.089 176.600 -0.254 0.000 1.037 35 K CA 0.161 56.213 56.287 -0.393 0.000 0.995 35 K CB 1.070 33.194 32.500 -0.626 0.000 0.938 35 K HN 0.647 nan 8.250 nan 0.000 0.475 36 A N 2.699 125.399 122.820 -0.200 0.000 2.242 36 A HA 0.479 4.798 4.320 -0.001 0.000 0.304 36 A C 1.062 178.562 177.584 -0.140 0.000 1.100 36 A CA 0.259 52.222 52.037 -0.124 0.000 0.860 36 A CB 0.716 19.679 19.000 -0.062 0.000 1.168 36 A HN 0.828 nan 8.150 nan 0.000 0.503 37 A N -0.551 122.213 122.820 -0.094 0.000 2.019 37 A HA -0.094 4.225 4.320 -0.001 0.000 0.219 37 A C 1.646 179.174 177.584 -0.093 0.000 1.164 37 A CA 2.143 54.127 52.037 -0.087 0.000 0.644 37 A CB -1.238 nan 19.000 nan 0.000 0.805 37 A HN 1.240 nan 8.150 nan 0.000 0.449 38 D N -2.744 117.602 120.400 -0.090 0.000 2.378 38 D HA 0.239 4.879 4.640 -0.001 0.000 0.227 38 D C 0.770 176.991 176.300 -0.131 0.000 1.012 38 D CA 1.701 55.647 54.000 -0.090 0.000 0.905 38 D CB -1.197 39.561 40.800 -0.069 0.000 0.895 38 D HN 1.461 nan 8.370 nan 0.000 0.532 39 D N -1.621 118.670 120.400 -0.182 0.000 3.068 39 D HA -0.186 4.454 4.640 -0.001 0.000 0.218 39 D C 0.538 176.639 176.300 -0.332 0.000 1.145 39 D CA 1.457 55.299 54.000 -0.263 0.000 0.896 39 D CB -2.699 nan 40.800 nan 0.000 1.105 39 D HN 1.036 nan 8.370 nan 0.000 0.423 40 T N -4.600 109.788 114.554 -0.277 0.000 2.952 40 T HA 0.591 4.941 4.350 -0.001 0.000 0.286 40 T C -0.178 174.359 174.700 -0.273 0.000 1.024 40 T CA -0.662 61.278 62.100 -0.267 0.000 1.029 40 T CB 1.462 70.268 68.868 -0.103 0.000 1.094 40 T HN 0.589 nan 8.240 nan 0.000 0.515 41 W N 0.803 122.066 121.300 -0.063 0.000 2.416 41 W HA 0.526 5.185 4.660 -0.002 0.000 0.318 41 W C 0.771 177.337 176.519 0.080 0.000 1.150 41 W CA -0.544 56.776 57.345 -0.040 0.000 1.392 41 W CB -0.086 29.262 29.460 -0.187 0.000 1.311 41 W HN 1.033 nan 8.180 nan 0.000 0.436 42 E N 4.657 125.074 120.200 0.361 0.000 2.301 42 E HA 0.342 4.691 4.350 -0.001 0.000 0.275 42 E C -2.644 174.230 176.600 0.457 0.000 1.030 42 E CA -2.536 54.059 56.400 0.324 0.000 0.852 42 E CB 0.231 30.044 29.700 0.189 0.000 1.060 42 E HN 0.167 nan 8.360 nan 0.000 0.401 43 P HA 0.149 nan 4.420 nan 0.000 0.264 43 P C -0.343 177.041 177.300 0.140 0.000 1.193 43 P CA 0.155 63.364 63.100 0.181 0.000 0.763 43 P CB 0.357 32.128 31.700 0.118 0.000 0.810 44 F N 3.298 123.179 119.950 -0.115 0.000 2.577 44 F HA 0.586 5.112 4.527 -0.002 0.000 0.276 44 F C 0.085 175.847 175.800 -0.064 0.000 1.032 44 F CA 0.486 58.477 58.000 -0.014 0.000 1.297 44 F CB 0.474 39.537 39.000 0.104 0.000 1.061 44 F HN 0.381 nan 8.300 nan 0.000 0.680 45 A N -0.237 122.518 122.820 -0.109 0.000 2.597 45 A HA 0.646 4.965 4.320 -0.001 0.000 0.292 45 A C -1.109 176.338 177.584 -0.228 0.000 1.057 45 A CA 0.056 51.963 52.037 -0.216 0.000 0.674 45 A CB 0.594 19.477 19.000 -0.194 0.000 1.278 45 A HN 0.492 nan 8.150 nan 0.000 0.416 46 S N -0.569 114.980 115.700 -0.251 0.000 2.625 46 S HA 0.998 5.467 4.470 -0.001 0.000 0.271 46 S C -0.131 174.303 174.600 -0.277 0.000 1.161 46 S CA 0.006 57.996 58.200 -0.350 0.000 0.820 46 S CB 1.317 64.182 63.200 -0.559 0.000 1.137 46 S HN 2.699 nan 8.310 nan 0.000 0.470 47 G N 0.132 108.753 108.800 -0.299 0.000 2.341 47 G HA2 0.604 4.564 3.960 -0.001 0.000 0.299 47 G HA3 0.604 4.564 3.960 -0.001 0.000 0.299 47 G C -2.196 172.595 174.900 -0.180 0.000 1.274 47 G CA -0.476 44.504 45.100 -0.200 0.000 0.853 47 G HN 1.127 nan 8.290 nan 0.000 0.493 48 K N -1.201 119.125 120.400 -0.124 0.000 2.508 48 K HA 0.740 5.059 4.320 -0.001 0.000 0.260 48 K C -0.118 176.432 176.600 -0.084 0.000 0.949 48 K CA -0.477 55.751 56.287 -0.098 0.000 0.834 48 K CB 1.878 34.336 32.500 -0.070 0.000 1.365 48 K HN 0.854 nan 8.250 nan 0.000 0.437 49 T N -0.332 114.170 114.554 -0.087 0.000 2.898 49 T HA 0.218 4.567 4.350 -0.001 0.000 0.301 49 T C 0.645 175.318 174.700 -0.045 0.000 1.049 49 T CA -0.328 61.722 62.100 -0.084 0.000 1.095 49 T CB 0.853 69.654 68.868 -0.111 0.000 0.976 49 T HN 0.741 nan 8.240 nan 0.000 0.539 50 S N 1.237 116.921 115.700 -0.027 0.000 2.623 50 S HA 0.304 4.774 4.470 -0.001 0.000 0.278 50 S C 1.068 175.666 174.600 -0.003 0.000 1.148 50 S CA -0.886 57.312 58.200 -0.003 0.000 1.028 50 S CB 0.411 63.625 63.200 0.024 0.000 1.145 50 S HN 0.710 nan 8.310 nan 0.000 0.523 51 E N 0.911 121.113 120.200 0.005 0.000 2.333 51 E HA -0.065 4.285 4.350 -0.001 0.000 0.198 51 E C 1.883 178.486 176.600 0.006 0.000 1.007 51 E CA 1.222 57.626 56.400 0.006 0.000 0.845 51 E CB -0.452 29.252 29.700 0.007 0.000 0.766 51 E HN 0.738 nan 8.360 nan 0.000 0.507 52 S N -1.202 114.504 115.700 0.010 0.000 2.575 52 S HA 0.245 4.714 4.470 -0.001 0.000 0.215 52 S C 1.506 176.103 174.600 -0.005 0.000 0.966 52 S CA 0.505 58.712 58.200 0.011 0.000 0.911 52 S CB 0.353 63.572 63.200 0.030 0.000 0.780 52 S HN 0.242 nan 8.310 nan 0.000 0.514 53 G N 0.495 109.280 108.800 -0.025 0.000 2.162 53 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.260 53 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.260 53 G C -0.249 174.599 174.900 -0.087 0.000 0.976 53 G CA 0.300 45.361 45.100 -0.065 0.000 0.655 53 G HN 0.619 nan 8.290 nan 0.000 0.533 54 E N -0.914 119.247 120.200 -0.064 0.000 2.222 54 E HA 0.718 5.067 4.350 -0.001 0.000 0.267 54 E C -0.799 175.683 176.600 -0.198 0.000 0.963 54 E CA -1.035 55.274 56.400 -0.152 0.000 0.837 54 E CB 2.116 31.784 29.700 -0.053 0.000 1.183 54 E HN 0.234 nan 8.360 nan 0.000 0.403 55 L N 2.709 123.702 121.223 -0.382 0.000 2.404 55 L HA 0.324 4.663 4.340 -0.001 0.000 0.272 55 L C -1.388 175.206 176.870 -0.459 0.000 0.980 55 L CA -0.260 54.405 54.840 -0.291 0.000 0.836 55 L CB 0.899 42.837 42.059 -0.201 0.000 1.238 55 L HN 0.573 nan 8.230 nan 0.000 0.408 56 H N 3.133 122.155 119.070 -0.081 0.000 2.737 56 H HA 0.593 5.148 4.556 -0.001 0.000 0.358 56 H C 0.621 175.893 175.328 -0.093 0.000 1.187 56 H CA -0.464 55.533 56.048 -0.085 0.000 1.221 56 H CB 1.946 31.667 29.762 -0.068 0.000 1.799 56 H HN 0.795 nan 8.280 nan 0.000 0.568 57 G N 0.650 109.469 108.800 0.032 0.000 2.160 57 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.251 57 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.251 57 G C 0.996 175.849 174.900 -0.078 0.000 1.008 57 G CA 0.601 45.684 45.100 -0.028 0.000 0.724 57 G HN 0.529 nan 8.290 nan 0.000 0.514 58 L N -1.071 120.088 121.223 -0.107 0.000 2.046 58 L HA 0.164 4.503 4.340 -0.001 0.000 0.208 58 L C 1.794 178.575 176.870 -0.149 0.000 1.077 58 L CA 2.094 56.855 54.840 -0.132 0.000 0.747 58 L CB -0.138 41.842 42.059 -0.133 0.000 0.896 58 L HN 0.485 nan 8.230 nan 0.000 0.432 59 T N -2.478 111.995 114.554 -0.135 0.000 2.671 59 T HA 0.428 4.777 4.350 -0.001 0.000 0.300 59 T C -0.964 173.699 174.700 -0.062 0.000 1.238 59 T CA -0.178 61.858 62.100 -0.106 0.000 1.020 59 T CB 1.636 70.512 68.868 0.013 0.000 1.503 59 T HN 0.167 nan 8.240 nan 0.000 0.497 60 T N -0.814 113.750 114.554 0.016 0.000 2.924 60 T HA 0.549 4.899 4.350 -0.001 0.000 0.291 60 T C 0.819 175.603 174.700 0.140 0.000 1.045 60 T CA -0.660 61.468 62.100 0.047 0.000 1.015 60 T CB 1.705 70.600 68.868 0.043 0.000 1.103 60 T HN 0.636 nan 8.240 nan 0.000 0.496 61 E N 0.353 120.634 120.200 0.136 0.000 2.118 61 E HA -0.175 4.174 4.350 -0.001 0.000 0.195 61 E C 1.822 178.544 176.600 0.204 0.000 0.992 61 E CA 1.252 57.777 56.400 0.209 0.000 0.804 61 E CB 0.050 29.864 29.700 0.190 0.000 0.741 61 E HN 0.782 nan 8.360 nan 0.000 0.458 62 E N 0.398 120.688 120.200 0.149 0.000 2.072 62 E HA -0.160 4.189 4.350 -0.001 0.000 0.191 62 E C 2.064 178.765 176.600 0.169 0.000 0.985 62 E CA 1.078 57.557 56.400 0.131 0.000 0.801 62 E CB 0.236 29.990 29.700 0.090 0.000 0.750 62 E HN 0.055 nan 8.360 nan 0.000 0.452 63 E N -0.357 119.964 120.200 0.201 0.000 2.285 63 E HA -0.076 4.273 4.350 -0.001 0.000 0.194 63 E C 0.433 177.328 176.600 0.491 0.000 0.997 63 E CA 0.035 56.597 56.400 0.270 0.000 0.845 63 E CB -0.174 29.632 29.700 0.177 0.000 0.782 63 E HN 0.217 nan 8.360 nan 0.000 0.491 64 F N 2.590 122.703 119.950 0.271 0.000 2.661 64 F HA 0.250 4.776 4.527 -0.002 0.000 0.356 64 F C 0.408 176.299 175.800 0.152 0.000 1.244 64 F CA -1.797 56.337 58.000 0.224 0.000 1.290 64 F CB -0.828 38.231 39.000 0.098 0.000 1.677 64 F HN -0.108 nan 8.300 nan 0.000 0.649 65 V N 0.412 120.415 119.914 0.148 0.000 3.441 65 V HA 0.310 4.429 4.120 -0.001 0.000 0.300 65 V C 0.820 176.862 176.094 -0.085 0.000 1.062 65 V CA -1.044 61.267 62.300 0.019 0.000 1.064 65 V CB 0.480 32.349 31.823 0.078 0.000 1.197 65 V HN 0.405 nan 8.190 nan 0.000 0.451 66 E N 0.451 120.614 120.200 -0.061 0.000 2.436 66 E HA 0.446 4.795 4.350 -0.001 0.000 0.262 66 E C 0.085 176.657 176.600 -0.046 0.000 1.063 66 E CA 1.234 57.598 56.400 -0.060 0.000 0.944 66 E CB 0.676 30.354 29.700 -0.036 0.000 0.950 66 E HN 1.293 nan 8.360 nan 0.000 0.444 67 G N 2.278 111.048 108.800 -0.051 0.000 2.324 67 G HA2 0.198 4.157 3.960 -0.001 0.000 0.293 67 G HA3 0.198 4.157 3.960 -0.001 0.000 0.293 67 G C -1.255 173.511 174.900 -0.223 0.000 1.297 67 G CA -0.767 44.207 45.100 -0.210 0.000 0.853 67 G HN 0.465 nan 8.290 nan 0.000 0.535 68 I N 0.827 121.200 120.570 -0.329 0.000 2.321 68 I HA 0.452 4.621 4.170 -0.001 0.000 0.291 68 I C -0.828 175.106 176.117 -0.305 0.000 0.998 68 I CA -0.604 60.575 61.300 -0.202 0.000 1.227 68 I CB 1.149 39.092 38.000 -0.096 0.000 1.368 68 I HN 0.380 nan 8.210 nan 0.000 0.466 69 Y N 5.124 125.203 120.300 -0.368 0.000 2.446 69 Y HA 0.473 5.023 4.550 -0.000 0.000 0.338 69 Y C 0.066 175.726 175.900 -0.399 0.000 1.055 69 Y CA -0.778 57.068 58.100 -0.424 0.000 1.101 69 Y CB 1.786 39.777 38.460 -0.782 0.000 1.221 69 Y HN 0.381 nan 8.280 nan 0.000 0.460 70 K N 2.278 122.578 120.400 -0.167 0.000 2.450 70 K HA 0.600 4.919 4.320 -0.001 0.000 0.257 70 K C -1.996 174.594 176.600 -0.016 0.000 0.953 70 K CA -0.542 55.576 56.287 -0.281 0.000 0.844 70 K CB 1.204 33.134 32.500 -0.950 0.000 1.103 70 K HN 0.541 nan 8.250 nan 0.000 0.429 71 V N 4.755 124.710 119.914 0.068 0.000 2.348 71 V HA 0.172 4.291 4.120 -0.001 0.000 0.270 71 V C -0.055 176.050 176.094 0.019 0.000 1.037 71 V CA -0.544 61.804 62.300 0.080 0.000 0.872 71 V CB 0.972 32.879 31.823 0.139 0.000 1.002 71 V HN 0.772 nan 8.190 nan 0.000 0.464 72 E N 6.170 126.383 120.200 0.022 0.000 2.134 72 E HA 0.458 4.807 4.350 -0.001 0.000 0.278 72 E C -1.094 175.483 176.600 -0.039 0.000 0.959 72 E CA -0.618 55.746 56.400 -0.059 0.000 0.783 72 E CB 1.175 30.806 29.700 -0.115 0.000 1.095 72 E HN 0.652 nan 8.360 nan 0.000 0.399 73 I N 4.000 124.527 120.570 -0.073 0.000 2.321 73 I HA 0.136 4.305 4.170 -0.001 0.000 0.291 73 I C -0.384 175.717 176.117 -0.027 0.000 0.998 73 I CA -0.776 60.480 61.300 -0.075 0.000 1.227 73 I CB 1.298 39.210 38.000 -0.147 0.000 1.368 73 I HN 0.395 nan 8.210 nan 0.000 0.466 74 D N 5.263 125.674 120.400 0.018 0.000 2.558 74 D HA 0.044 4.684 4.640 -0.001 0.000 0.221 74 D C 1.545 177.892 176.300 0.078 0.000 1.143 74 D CA 0.069 54.123 54.000 0.089 0.000 1.010 74 D CB 0.723 41.592 40.800 0.116 0.000 1.068 74 D HN 0.631 nan 8.370 nan 0.000 0.511 75 T N -1.622 112.979 114.554 0.079 0.000 2.857 75 T HA -0.140 4.209 4.350 -0.001 0.000 0.266 75 T C 1.740 176.594 174.700 0.257 0.000 1.048 75 T CA 0.516 62.669 62.100 0.089 0.000 1.139 75 T CB 0.273 69.211 68.868 0.117 0.000 0.874 75 T HN 0.183 nan 8.240 nan 0.000 0.455 76 K N 1.131 121.680 120.400 0.248 0.000 2.026 76 K HA -0.091 4.229 4.320 -0.001 0.000 0.208 76 K C 2.538 179.257 176.600 0.198 0.000 1.048 76 K CA 1.556 57.991 56.287 0.246 0.000 0.929 76 K CB -0.361 32.215 32.500 0.127 0.000 0.713 76 K HN 0.339 nan 8.250 nan 0.000 0.439 77 S N 0.098 115.885 115.700 0.145 0.000 2.382 77 S HA -0.172 4.298 4.470 -0.001 0.000 0.228 77 S C 1.556 176.215 174.600 0.098 0.000 1.027 77 S CA 1.257 59.521 58.200 0.106 0.000 0.991 77 S CB -0.452 62.802 63.200 0.090 0.000 0.823 77 S HN 0.454 nan 8.310 nan 0.000 0.469 78 Y N 0.771 121.045 120.300 -0.043 0.000 2.114 78 Y HA -0.203 4.346 4.550 -0.002 0.000 0.284 78 Y C 1.900 177.726 175.900 -0.123 0.000 1.143 78 Y CA 1.445 59.449 58.100 -0.161 0.000 1.135 78 Y CB -0.580 37.668 38.460 -0.354 0.000 0.980 78 Y HN 0.269 nan 8.280 nan 0.000 0.499 79 W N 0.386 121.721 121.300 0.059 0.000 2.381 79 W HA -0.167 4.492 4.660 -0.002 0.000 0.301 79 W C 2.608 179.077 176.519 -0.082 0.000 1.205 79 W CA 1.336 58.649 57.345 -0.053 0.000 1.285 79 W CB -0.380 29.136 29.460 0.093 0.000 1.133 79 W HN -0.277 nan 8.180 nan 0.000 0.521 80 K N 0.158 120.674 120.400 0.192 0.000 1.985 80 K HA -0.125 4.195 4.320 -0.001 0.000 0.210 80 K C 2.066 178.686 176.600 0.033 0.000 1.047 80 K CA 1.347 57.695 56.287 0.102 0.000 0.932 80 K CB -1.467 31.081 32.500 0.080 0.000 0.716 80 K HN 0.276 nan 8.250 nan 0.000 0.439 81 A N 0.467 123.281 122.820 -0.010 0.000 2.042 81 A HA -0.067 4.253 4.320 -0.001 0.000 0.222 81 A C 1.361 178.891 177.584 -0.090 0.000 1.167 81 A CA 1.432 53.438 52.037 -0.053 0.000 0.649 81 A CB -0.707 18.251 19.000 -0.069 0.000 0.809 81 A HN 0.359 nan 8.150 nan 0.000 0.457 85 S N 6.246 121.972 115.700 0.042 0.000 2.474 85 S HA 0.781 5.250 4.470 -0.001 0.000 0.320 85 S C -2.401 172.167 174.600 -0.053 0.000 1.067 85 S CA -1.003 57.210 58.200 0.021 0.000 1.127 85 S CB 0.707 63.923 63.200 0.026 0.000 0.971 85 S HN 0.951 nan 8.310 nan 0.000 0.472 86 P HA 0.402 nan 4.420 nan 0.000 0.284 86 P C 0.469 177.549 177.300 -0.366 0.000 1.287 86 P CA -0.803 62.125 63.100 -0.286 0.000 0.824 86 P CB 0.844 32.489 31.700 -0.091 0.000 1.180 87 F N 0.361 119.841 119.950 -0.784 0.000 2.118 87 F HA 0.026 4.552 4.527 -0.000 0.000 0.293 87 F C 1.073 176.591 175.800 -0.469 0.000 1.102 87 F CA 1.095 58.617 58.000 -0.797 0.000 1.247 87 F CB -0.805 37.535 39.000 -1.100 0.000 1.017 87 F HN 0.291 nan 8.300 nan 0.000 0.475 88 H N 0.360 119.411 119.070 -0.031 0.000 2.551 88 H HA 0.142 4.697 4.556 -0.002 0.000 0.358 88 H C 1.297 176.554 175.328 -0.118 0.000 1.151 88 H CA -0.036 55.977 56.048 -0.060 0.000 1.374 88 H CB 0.607 30.511 29.762 0.236 0.000 1.473 88 H HN 0.074 nan 8.280 nan 0.000 0.574 89 E N 1.255 121.381 120.200 -0.123 0.000 2.072 89 E HA -0.060 4.289 4.350 -0.001 0.000 0.190 89 E C 0.319 176.850 176.600 -0.116 0.000 0.982 89 E CA 1.199 57.461 56.400 -0.231 0.000 0.803 89 E CB 0.150 29.539 29.700 -0.518 0.000 0.755 89 E HN 0.778 nan 8.360 nan 0.000 0.453 90 H N -3.253 115.860 119.070 0.071 0.000 2.917 90 H HA 0.643 5.198 4.556 -0.002 0.000 0.299 90 H C -1.371 173.895 175.328 -0.105 0.000 1.418 90 H CA -0.884 55.159 56.048 -0.008 0.000 1.138 90 H CB 0.970 30.721 29.762 -0.018 0.000 1.830 90 H HN -0.025 nan 8.280 nan 0.000 0.514 91 A N 0.232 122.994 122.820 -0.096 0.000 2.288 91 A HA 0.623 4.943 4.320 -0.001 0.000 0.320 91 A C -0.209 177.315 177.584 -0.099 0.000 1.217 91 A CA 0.041 51.823 52.037 -0.425 0.000 0.840 91 A CB 0.722 19.064 19.000 -1.097 0.000 1.179 91 A HN 0.882 nan 8.150 nan 0.000 0.504 92 E N 1.538 121.759 120.200 0.036 0.000 2.155 92 E HA 0.564 4.913 4.350 -0.001 0.000 0.264 92 E C -1.287 175.352 176.600 0.065 0.000 0.886 92 E CA -0.697 55.720 56.400 0.028 0.000 0.752 92 E CB 1.495 31.222 29.700 0.044 0.000 1.133 92 E HN 0.875 nan 8.360 nan 0.000 0.414 93 V N 2.851 122.806 119.914 0.067 0.000 2.334 93 V HA 0.510 4.629 4.120 -0.001 0.000 0.281 93 V C -0.234 176.011 176.094 0.252 0.000 1.016 93 V CA -0.785 61.607 62.300 0.154 0.000 0.832 93 V CB 1.155 33.059 31.823 0.135 0.000 0.999 93 V HN 0.685 nan 8.190 nan 0.000 0.439 94 V N 6.855 126.924 119.914 0.258 0.000 2.448 94 V HA 0.736 4.855 4.120 -0.001 0.000 0.295 94 V C -0.553 175.768 176.094 0.377 0.000 1.025 94 V CA -0.536 61.901 62.300 0.228 0.000 0.859 94 V CB 1.341 33.252 31.823 0.147 0.000 0.988 94 V HN 0.818 nan 8.190 nan 0.000 0.431 95 F N 0.925 120.944 119.950 0.115 0.000 2.678 95 F HA 0.684 5.211 4.527 -0.001 0.000 0.308 95 F C -0.367 175.495 175.800 0.102 0.000 1.118 95 F CA -0.932 57.124 58.000 0.093 0.000 0.959 95 F CB 1.025 40.056 39.000 0.052 0.000 1.305 95 F HN 0.249 nan 8.300 nan 0.000 0.443 96 T N 2.321 116.985 114.554 0.183 0.000 2.884 96 T HA 0.663 5.012 4.350 -0.001 0.000 0.298 96 T C -0.065 174.732 174.700 0.161 0.000 0.998 96 T CA 0.250 62.404 62.100 0.091 0.000 1.124 96 T CB 0.880 69.801 68.868 0.089 0.000 0.931 96 T HN 0.939 nan 8.240 nan 0.000 0.531 97 A N 3.379 126.213 122.820 0.025 0.000 2.374 97 A HA 0.688 5.007 4.320 -0.001 0.000 0.317 97 A C 0.491 178.042 177.584 -0.055 0.000 1.094 97 A CA -0.896 51.099 52.037 -0.071 0.000 0.765 97 A CB 0.585 19.265 19.000 -0.533 0.000 1.268 97 A HN 0.807 nan 8.150 nan 0.000 0.438 98 N N 0.487 119.238 118.700 0.084 0.000 2.741 98 N HA -0.173 4.566 4.740 -0.001 0.000 0.250 98 N C 0.048 175.577 175.510 0.031 0.000 1.115 98 N CA 1.365 54.439 53.050 0.040 0.000 0.724 98 N CB -0.620 37.786 38.487 -0.135 0.000 1.090 98 N HN 0.830 nan 8.380 nan 0.000 0.558 99 D N -0.278 120.158 120.400 0.060 0.000 2.355 99 D HA 0.142 4.781 4.640 -0.001 0.000 0.218 99 D C 0.353 176.678 176.300 0.040 0.000 1.004 99 D CA 0.709 54.732 54.000 0.039 0.000 0.880 99 D CB 0.191 41.016 40.800 0.042 0.000 0.911 99 D HN 0.280 nan 8.370 nan 0.000 0.528 100 S N -0.431 115.301 115.700 0.053 0.000 2.651 100 S HA 0.582 5.051 4.470 -0.001 0.000 0.246 100 S C 0.435 175.056 174.600 0.034 0.000 1.039 100 S CA -0.097 58.127 58.200 0.039 0.000 1.013 100 S CB 0.975 64.199 63.200 0.040 0.000 0.861 100 S HN 0.431 nan 8.310 nan 0.000 0.485 101 G N 2.820 111.642 108.800 0.036 0.000 2.612 101 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.686 101 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.686 101 G C -3.481 171.450 174.900 0.051 0.000 1.274 101 G CA -1.324 43.797 45.100 0.034 0.000 0.849 101 G HN 0.071 nan 8.290 nan 0.000 0.595 102 P HA 0.423 nan 4.420 nan 0.000 0.268 102 P C -0.354 177.008 177.300 0.104 0.000 1.204 102 P CA 0.161 63.323 63.100 0.102 0.000 0.768 102 P CB 0.849 32.618 31.700 0.114 0.000 0.842 103 R N 1.376 121.983 120.500 0.178 0.000 2.817 103 R HA 0.481 4.820 4.340 -0.001 0.000 0.268 103 R C -0.132 176.316 176.300 0.246 0.000 1.027 103 R CA -0.763 55.361 56.100 0.041 0.000 0.928 103 R CB 1.281 31.436 30.300 -0.242 0.000 1.228 103 R HN 0.647 nan 8.270 nan 0.000 0.469 104 H N 0.291 119.250 119.070 -0.184 0.000 2.469 104 H HA 0.434 4.990 4.556 -0.001 0.000 0.342 104 H C -0.792 174.364 175.328 -0.286 0.000 1.115 104 H CA -0.469 55.537 56.048 -0.070 0.000 1.204 104 H CB 1.746 31.490 29.762 -0.031 0.000 1.492 104 H HN 0.335 nan 8.280 nan 0.000 0.499 105 Y N 0.893 121.265 120.300 0.120 0.000 2.361 105 Y HA 0.212 4.762 4.550 -0.000 0.000 0.337 105 Y C 0.008 175.871 175.900 -0.062 0.000 0.965 105 Y CA -0.709 57.400 58.100 0.015 0.000 1.091 105 Y CB 2.190 40.660 38.460 0.017 0.000 1.182 105 Y HN 0.486 nan 8.280 nan 0.000 0.450 106 T N 5.200 119.779 114.554 0.042 0.000 2.770 106 T HA 0.465 4.814 4.350 -0.001 0.000 0.283 106 T C -0.513 174.158 174.700 -0.049 0.000 0.988 106 T CA -0.541 61.548 62.100 -0.019 0.000 0.957 106 T CB 0.446 69.298 68.868 -0.026 0.000 0.930 106 T HN 0.258 nan 8.240 nan 0.000 0.443 107 I N 3.496 124.021 120.570 -0.076 0.000 2.307 107 I HA 0.502 4.671 4.170 -0.001 0.000 0.289 107 I C 0.557 176.627 176.117 -0.077 0.000 1.021 107 I CA -1.002 60.242 61.300 -0.093 0.000 1.224 107 I CB 0.214 38.157 38.000 -0.095 0.000 1.376 107 I HN 0.644 nan 8.210 nan 0.000 0.470 108 A N 5.644 128.429 122.820 -0.059 0.000 2.312 108 A HA 0.923 5.243 4.320 -0.001 0.000 0.326 108 A C -0.212 177.353 177.584 -0.033 0.000 1.172 108 A CA -0.438 51.570 52.037 -0.049 0.000 0.821 108 A CB 1.237 20.217 19.000 -0.033 0.000 1.166 108 A HN 0.818 nan 8.150 nan 0.000 0.493 109 A N 1.287 124.082 122.820 -0.041 0.000 2.455 109 A HA 0.662 4.981 4.320 -0.001 0.000 0.300 109 A C -1.415 176.165 177.584 -0.007 0.000 1.040 109 A CA -0.404 51.623 52.037 -0.018 0.000 0.697 109 A CB 1.278 20.234 19.000 -0.074 0.000 1.265 109 A HN 1.615 nan 8.150 nan 0.000 0.407 110 L N 2.897 124.154 121.223 0.057 0.000 2.325 110 L HA 0.708 5.048 4.340 -0.001 0.000 0.281 110 L C -1.380 175.582 176.870 0.154 0.000 1.004 110 L CA -0.251 54.634 54.840 0.075 0.000 0.823 110 L CB 1.030 43.136 42.059 0.079 0.000 1.236 110 L HN 0.621 nan 8.230 nan 0.000 0.415 111 L N 4.418 125.740 121.223 0.164 0.000 2.322 111 L HA 0.688 5.027 4.340 -0.001 0.000 0.281 111 L C -0.177 177.036 176.870 0.570 0.000 1.014 111 L CA -0.395 54.649 54.840 0.341 0.000 0.815 111 L CB 1.782 43.954 42.059 0.188 0.000 1.247 111 L HN 0.632 nan 8.230 nan 0.000 0.421 112 S N 2.133 118.174 115.700 0.569 0.000 2.599 112 S HA 0.431 4.901 4.470 -0.001 0.000 0.287 112 S C -2.057 172.593 174.600 0.083 0.000 1.105 112 S CA -1.026 57.394 58.200 0.365 0.000 0.899 112 S CB 2.429 65.749 63.200 0.199 0.000 1.100 112 S HN 0.359 nan 8.310 nan 0.000 0.482 113 P HA -0.076 nan 4.420 nan 0.000 0.216 113 P C 0.029 177.234 177.300 -0.158 0.000 1.150 113 P CA 1.386 64.034 63.100 -0.754 0.000 0.843 113 P CB 0.052 31.428 31.700 -0.540 0.000 0.787 114 Y N -1.916 118.345 120.300 -0.065 0.000 2.636 114 Y HA 0.475 5.024 4.550 -0.001 0.000 0.260 114 Y C 0.586 176.572 175.900 0.144 0.000 1.177 114 Y CA -0.124 57.984 58.100 0.013 0.000 1.209 114 Y CB 0.484 38.865 38.460 -0.131 0.000 1.166 114 Y HN -0.187 nan 8.280 nan 0.000 0.531 115 S N 0.143 116.057 115.700 0.355 0.000 2.543 115 S HA 0.625 5.095 4.470 -0.001 0.000 0.274 115 S C -1.755 173.005 174.600 0.267 0.000 1.149 115 S CA -0.538 57.807 58.200 0.241 0.000 0.866 115 S CB 0.637 63.908 63.200 0.119 0.000 1.111 115 S HN 0.201 nan 8.310 nan 0.000 0.457 116 Y N 0.357 120.696 120.300 0.065 0.000 2.625 116 Y HA 0.856 5.405 4.550 -0.002 0.000 0.338 116 Y C -0.539 175.370 175.900 0.016 0.000 1.123 116 Y CA -0.759 57.369 58.100 0.046 0.000 1.046 116 Y CB 1.006 39.472 38.460 0.011 0.000 1.299 116 Y HN 0.696 nan 8.280 nan 0.000 0.464 117 S N 0.631 116.467 115.700 0.226 0.000 2.599 117 S HA 0.852 5.321 4.470 -0.001 0.000 0.294 117 S C -1.088 173.627 174.600 0.192 0.000 1.094 117 S CA -0.375 57.907 58.200 0.137 0.000 0.931 117 S CB 2.029 65.267 63.200 0.063 0.000 1.093 117 S HN 1.172 nan 8.310 nan 0.000 0.488 118 T N 0.929 115.565 114.554 0.136 0.000 2.933 118 T HA 0.703 5.053 4.350 -0.001 0.000 0.305 118 T C -1.439 173.287 174.700 0.044 0.000 1.092 118 T CA -0.256 61.899 62.100 0.092 0.000 1.008 118 T CB 1.653 70.588 68.868 0.113 0.000 1.102 118 T HN 0.840 nan 8.240 nan 0.000 0.469 119 T N 2.686 117.247 114.554 0.012 0.000 2.909 119 T HA 0.781 5.131 4.350 -0.001 0.000 0.299 119 T C -0.831 173.849 174.700 -0.033 0.000 1.073 119 T CA -0.681 61.417 62.100 -0.005 0.000 0.999 119 T CB 1.645 70.513 68.868 -0.001 0.000 1.098 119 T HN 0.896 nan 8.240 nan 0.000 0.477 120 A N 1.947 124.742 122.820 -0.042 0.000 2.304 120 A HA 0.770 5.089 4.320 -0.001 0.000 0.323 120 A C -0.606 176.956 177.584 -0.038 0.000 1.195 120 A CA -0.626 51.372 52.037 -0.065 0.000 0.826 120 A CB 0.770 19.709 19.000 -0.101 0.000 1.184 120 A HN 0.673 nan 8.150 nan 0.000 0.496 121 V N 3.563 123.454 119.914 -0.037 0.000 2.357 121 V HA 0.393 4.512 4.120 -0.001 0.000 0.284 121 V C -0.473 175.580 176.094 -0.069 0.000 1.018 121 V CA -0.408 61.868 62.300 -0.039 0.000 0.841 121 V CB 1.364 33.170 31.823 -0.029 0.000 0.991 121 V HN 0.631 nan 8.190 nan 0.000 0.437 122 V N 4.875 124.729 119.914 -0.100 0.000 2.384 122 V HA 0.655 4.774 4.120 -0.001 0.000 0.287 122 V C 0.319 176.311 176.094 -0.169 0.000 1.020 122 V CA -0.320 61.848 62.300 -0.220 0.000 0.850 122 V CB 1.872 33.564 31.823 -0.219 0.000 0.987 122 V HN 0.998 nan 8.190 nan 0.000 0.436 123 T N 0.878 115.322 114.554 -0.183 0.000 2.930 123 T HA 0.505 4.854 4.350 -0.001 0.000 0.290 123 T C -0.504 174.100 174.700 -0.160 0.000 1.052 123 T CA -0.842 61.179 62.100 -0.132 0.000 1.017 123 T CB 1.993 70.806 68.868 -0.091 0.000 1.137 123 T HN 0.573 nan 8.240 nan 0.000 0.511 124 N N 1.119 119.736 118.700 -0.139 0.000 2.626 124 N HA 0.513 5.252 4.740 -0.001 0.000 0.249 124 N C -1.277 174.133 175.510 -0.166 0.000 1.021 124 N CA -1.033 51.935 53.050 -0.138 0.000 0.886 124 N CB 1.216 39.651 38.487 -0.085 0.000 1.149 124 N HN 0.907 nan 8.380 nan 0.000 0.517 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 62.936 63.100 -0.273 0.000 0.800 125 P CB 0.000 nan 31.700 nan 0.000 0.726