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 2x5y_1_A DATA FIRST_RESID 726 DATA SEQUENCE KKYKLSEIHH LHPEYVRVSE HFKASMKNFK IEKIKKIENS ELLDKFTWKK DATA SEQUENCE SQMKEEGKLL FYATSRAYVE SICSNNFDSF LHETHENKYG KGIYFAKDAI DATA SEQUENCE YSHKNCPYDA KNVVMFVAQV LVGKFIEGNI TYTSPPPQFD SCVDTRSNPS DATA SEQUENCE VFVIFQKDQV YPQYVIEYTE D 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 726 K HA 0.000 nan 4.320 nan 0.000 0.191 726 K C 0.000 176.563 176.600 -0.061 0.000 0.988 726 K CA 0.000 56.239 56.287 -0.081 0.000 0.838 726 K CB 0.000 32.388 32.500 -0.186 0.000 1.064 727 K N 2.105 122.525 120.400 0.032 0.000 2.426 727 K HA 0.071 4.422 4.320 0.051 0.000 0.193 727 K C -0.171 176.522 176.600 0.156 0.000 1.028 727 K CA 0.528 56.878 56.287 0.106 0.000 1.047 727 K CB 0.089 32.683 32.500 0.156 0.000 0.821 727 K HN 0.489 nan 8.250 nan 0.000 0.513 728 Y N -1.394 118.915 120.300 0.015 0.000 2.644 728 Y HA 0.569 5.150 4.550 0.051 0.000 0.338 728 Y C -1.265 174.641 175.900 0.011 0.000 1.119 728 Y CA -1.622 56.486 58.100 0.014 0.000 1.060 728 Y CB 1.280 39.738 38.460 -0.002 0.000 1.294 728 Y HN -0.358 nan 8.280 nan 0.000 0.472 729 K N 2.223 122.672 120.400 0.083 0.000 2.422 729 K HA 0.654 5.005 4.320 0.051 0.000 0.251 729 K C -2.035 174.669 176.600 0.173 0.000 0.933 729 K CA -0.715 55.582 56.287 0.017 0.000 0.798 729 K CB 1.776 34.279 32.500 0.005 0.000 1.238 729 K HN 0.891 nan 8.250 nan 0.000 0.428 730 L N 2.279 123.591 121.223 0.148 0.000 2.317 730 L HA 0.481 4.852 4.340 0.051 0.000 0.281 730 L C -0.636 176.277 176.870 0.071 0.000 1.024 730 L CA -0.817 54.100 54.840 0.128 0.000 0.810 730 L CB 2.068 44.208 42.059 0.136 0.000 1.240 730 L HN 0.620 nan 8.230 nan 0.000 0.427 731 S N 1.326 117.064 115.700 0.063 0.000 2.594 731 S HA 0.214 4.714 4.470 0.051 0.000 0.296 731 S C -0.641 173.994 174.600 0.058 0.000 1.124 731 S CA -0.686 57.544 58.200 0.051 0.000 1.011 731 S CB 1.886 65.112 63.200 0.044 0.000 1.016 731 S HN 0.594 nan 8.310 nan 0.000 0.485 732 E N 3.035 123.269 120.200 0.057 0.000 2.414 732 E HA 0.154 4.534 4.350 0.051 0.000 0.263 732 E C -0.879 175.768 176.600 0.078 0.000 1.000 732 E CA 0.009 56.453 56.400 0.072 0.000 0.914 732 E CB 0.414 30.156 29.700 0.069 0.000 0.948 732 E HN 0.504 nan 8.360 nan 0.000 0.444 733 I N 4.432 125.067 120.570 0.108 0.000 2.336 733 I HA 0.129 4.329 4.170 0.051 0.000 0.292 733 I C 0.618 176.830 176.117 0.158 0.000 0.991 733 I CA -0.805 60.556 61.300 0.101 0.000 1.227 733 I CB 1.094 39.158 38.000 0.107 0.000 1.366 733 I HN 0.565 nan 8.210 nan 0.000 0.466 734 H N 6.620 125.702 119.070 0.020 0.000 2.871 734 H HA -0.012 4.574 4.556 0.051 0.000 0.355 734 H C 1.119 176.287 175.328 -0.267 0.000 1.092 734 H CA 0.356 56.368 56.048 -0.060 0.000 1.420 734 H CB 0.902 30.625 29.762 -0.065 0.000 1.400 734 H HN 0.723 nan 8.280 nan 0.000 0.604 735 H N 4.408 122.832 119.070 -1.078 0.000 2.545 735 H HA -0.053 4.533 4.556 0.051 0.000 0.282 735 H C 1.079 176.005 175.328 -0.671 0.000 1.020 735 H CA 0.712 55.826 56.048 -1.557 0.000 1.243 735 H CB 0.077 29.109 29.762 -1.216 0.000 1.377 735 H HN 0.515 nan 8.280 nan 0.000 0.581 736 L N 0.684 121.643 121.223 -0.439 0.000 2.640 736 L HA 0.106 4.477 4.340 0.051 0.000 0.230 736 L C 0.984 177.879 176.870 0.041 0.000 1.123 736 L CA -0.237 54.526 54.840 -0.129 0.000 0.900 736 L CB -0.119 41.869 42.059 -0.118 0.000 1.146 736 L HN 0.238 nan 8.230 nan 0.000 0.484 737 H N 2.807 121.892 119.070 0.024 0.000 2.652 737 H HA 0.094 4.680 4.556 0.051 0.000 0.349 737 H C -1.659 173.728 175.328 0.098 0.000 1.099 737 H CA -1.468 54.621 56.048 0.067 0.000 1.417 737 H CB 1.884 31.708 29.762 0.104 0.000 1.457 737 H HN -0.131 nan 8.280 nan 0.000 0.568 738 P HA -0.154 nan 4.420 nan 0.000 0.218 738 P C 1.202 178.644 177.300 0.237 0.000 1.148 738 P CA 1.215 64.361 63.100 0.077 0.000 0.822 738 P CB 0.279 31.953 31.700 -0.044 0.000 0.784 739 E N -1.035 119.459 120.200 0.490 0.000 2.072 739 E HA -0.211 4.170 4.350 0.051 0.000 0.191 739 E C 2.110 178.807 176.600 0.161 0.000 0.985 739 E CA 0.606 57.186 56.400 0.299 0.000 0.801 739 E CB -0.554 29.320 29.700 0.291 0.000 0.750 739 E HN 0.184 nan 8.360 nan 0.000 0.452 740 Y N 0.411 120.769 120.300 0.097 0.000 2.128 740 Y HA -0.258 4.323 4.550 0.051 0.000 0.284 740 Y C 2.064 177.973 175.900 0.015 0.000 1.154 740 Y CA 1.596 59.700 58.100 0.006 0.000 1.149 740 Y CB -0.117 38.374 38.460 0.051 0.000 0.976 740 Y HN -0.089 nan 8.280 nan 0.000 0.505 741 V N 0.842 120.971 119.914 0.359 0.000 2.332 741 V HA -0.346 3.804 4.120 0.051 0.000 0.248 741 V C 2.394 178.556 176.094 0.112 0.000 1.055 741 V CA 2.348 64.797 62.300 0.249 0.000 1.038 741 V CB -0.651 31.284 31.823 0.186 0.000 0.651 741 V HN 0.372 nan 8.190 nan 0.000 0.450 742 R N -0.535 120.011 120.500 0.078 0.000 2.073 742 R HA -0.125 4.246 4.340 0.051 0.000 0.234 742 R C 2.258 178.570 176.300 0.020 0.000 1.134 742 R CA 1.579 57.706 56.100 0.046 0.000 0.952 742 R CB -0.563 29.762 30.300 0.041 0.000 0.850 742 R HN 0.409 nan 8.270 nan 0.000 0.433 743 V N 0.150 120.002 119.914 -0.102 0.000 2.343 743 V HA -0.266 3.885 4.120 0.051 0.000 0.247 743 V C 2.376 178.427 176.094 -0.071 0.000 1.051 743 V CA 2.097 64.294 62.300 -0.172 0.000 1.036 743 V CB -0.513 30.980 31.823 -0.550 0.000 0.654 743 V HN 0.386 nan 8.190 nan 0.000 0.451 744 S N -0.492 115.100 115.700 -0.180 0.000 2.359 744 S HA -0.262 4.238 4.470 0.051 0.000 0.224 744 S C 1.977 176.640 174.600 0.106 0.000 1.035 744 S CA 2.055 60.197 58.200 -0.097 0.000 1.018 744 S CB -0.287 62.843 63.200 -0.117 0.000 0.876 744 S HN 0.720 nan 8.310 nan 0.000 0.448 745 E N -0.409 119.860 120.200 0.115 0.000 2.077 745 E HA -0.204 4.176 4.350 0.051 0.000 0.193 745 E C 2.020 178.748 176.600 0.213 0.000 0.989 745 E CA 1.310 57.794 56.400 0.141 0.000 0.800 745 E CB -0.363 29.402 29.700 0.109 0.000 0.746 745 E HN 0.762 nan 8.360 nan 0.000 0.452 746 H N -0.596 118.553 119.070 0.131 0.000 2.321 746 H HA -0.169 4.417 4.556 0.050 0.000 0.300 746 H C 2.125 177.622 175.328 0.281 0.000 1.087 746 H CA 1.277 57.454 56.048 0.215 0.000 1.319 746 H CB -0.030 29.873 29.762 0.234 0.000 1.379 746 H HN 0.148 nan 8.280 nan 0.000 0.501 747 F N 1.953 121.965 119.950 0.103 0.000 2.069 747 F HA -0.188 4.369 4.527 0.050 0.000 0.298 747 F C 2.131 177.806 175.800 -0.209 0.000 1.113 747 F CA 1.401 59.278 58.000 -0.204 0.000 1.214 747 F CB -0.067 38.820 39.000 -0.188 0.000 0.978 747 F HN -0.025 nan 8.300 nan 0.000 0.474 748 K N 0.750 121.205 120.400 0.092 0.000 2.439 748 K HA 0.031 4.381 4.320 0.051 0.000 0.197 748 K C 2.139 178.714 176.600 -0.041 0.000 1.041 748 K CA 0.787 57.077 56.287 0.004 0.000 0.970 748 K CB -0.807 31.763 32.500 0.118 0.000 0.773 748 K HN 0.394 nan 8.250 nan 0.000 0.479 749 A N 1.606 124.424 122.820 -0.004 0.000 1.948 749 A HA -0.185 4.166 4.320 0.051 0.000 0.220 749 A C 2.230 179.780 177.584 -0.058 0.000 1.177 749 A CA 2.499 54.544 52.037 0.013 0.000 0.636 749 A CB -0.283 18.776 19.000 0.098 0.000 0.815 749 A HN 0.423 nan 8.150 nan 0.000 0.449 750 S N -2.991 112.603 115.700 -0.177 0.000 2.520 750 S HA 0.322 4.823 4.470 0.051 0.000 0.219 750 S C 0.614 175.044 174.600 -0.284 0.000 1.028 750 S CA -0.226 57.849 58.200 -0.209 0.000 0.921 750 S CB 0.151 63.213 63.200 -0.230 0.000 0.844 750 S HN 0.214 nan 8.310 nan 0.000 0.495 751 M N 2.817 122.157 119.600 -0.433 0.000 3.028 751 M HA 0.445 4.956 4.480 0.051 0.000 0.296 751 M C 0.223 176.497 176.300 -0.043 0.000 1.314 751 M CA -0.189 54.854 55.300 -0.429 0.000 1.383 751 M CB 0.748 32.608 32.600 -1.234 0.000 1.128 751 M HN 0.104 nan 8.290 nan 0.000 0.544 752 K N 1.061 121.475 120.400 0.023 0.000 2.031 752 K HA 0.047 4.398 4.320 0.051 0.000 0.205 752 K C 0.719 177.308 176.600 -0.017 0.000 1.049 752 K CA 1.064 57.358 56.287 0.012 0.000 0.939 752 K CB 0.060 32.550 32.500 -0.017 0.000 0.717 752 K HN 0.470 nan 8.250 nan 0.000 0.438 753 N N 0.619 119.241 118.700 -0.130 0.000 2.484 753 N HA 0.113 4.883 4.740 0.051 0.000 0.245 753 N C -0.875 174.166 175.510 -0.783 0.000 1.184 753 N CA 0.177 52.959 53.050 -0.446 0.000 0.884 753 N CB -0.137 38.051 38.487 -0.498 0.000 1.182 753 N HN -0.006 nan 8.380 nan 0.000 0.493 754 F N 0.272 120.232 119.950 0.016 0.000 2.613 754 F HA 0.354 4.912 4.527 0.052 0.000 0.310 754 F C 0.171 176.055 175.800 0.140 0.000 1.085 754 F CA -1.258 56.806 58.000 0.106 0.000 0.945 754 F CB 1.778 40.860 39.000 0.136 0.000 1.298 754 F HN -0.173 nan 8.300 nan 0.000 0.455 755 K N 1.898 122.494 120.400 0.327 0.000 2.259 755 K HA 0.777 5.127 4.320 0.051 0.000 0.249 755 K C -1.338 175.401 176.600 0.232 0.000 0.942 755 K CA -0.630 55.790 56.287 0.222 0.000 0.816 755 K CB 2.388 34.961 32.500 0.123 0.000 1.155 755 K HN 0.640 nan 8.250 nan 0.000 0.428 756 I N 3.214 123.865 120.570 0.136 0.000 2.371 756 I HA 0.033 4.233 4.170 0.051 0.000 0.290 756 I C 1.008 177.169 176.117 0.073 0.000 1.028 756 I CA -0.427 60.898 61.300 0.041 0.000 1.345 756 I CB 1.324 39.262 38.000 -0.103 0.000 1.407 756 I HN 0.753 nan 8.210 nan 0.000 0.501 757 E N 4.880 125.115 120.200 0.058 0.000 2.140 757 E HA 0.095 4.476 4.350 0.051 0.000 0.191 757 E C 0.285 176.912 176.600 0.045 0.000 0.973 757 E CA 0.765 57.189 56.400 0.040 0.000 0.829 757 E CB 0.465 30.181 29.700 0.027 0.000 0.781 757 E HN 0.485 nan 8.360 nan 0.000 0.466 758 K N -0.061 120.367 120.400 0.047 0.000 2.578 758 K HA 0.409 4.760 4.320 0.051 0.000 0.269 758 K C -1.698 174.914 176.600 0.021 0.000 0.941 758 K CA -0.380 55.951 56.287 0.073 0.000 0.847 758 K CB 1.515 34.036 32.500 0.035 0.000 1.397 758 K HN -0.153 nan 8.250 nan 0.000 0.422 759 I N 3.239 123.850 120.570 0.069 0.000 2.466 759 I HA 0.377 4.577 4.170 0.051 0.000 0.289 759 I C -0.751 175.397 176.117 0.053 0.000 1.026 759 I CA -0.858 60.421 61.300 -0.035 0.000 1.078 759 I CB 2.011 39.879 38.000 -0.220 0.000 1.249 759 I HN 0.352 nan 8.210 nan 0.000 0.429 760 K N 5.287 125.711 120.400 0.040 0.000 2.207 760 K HA 0.496 4.847 4.320 0.051 0.000 0.255 760 K C -0.783 175.894 176.600 0.128 0.000 0.941 760 K CA -0.969 55.359 56.287 0.068 0.000 0.825 760 K CB 2.775 35.290 32.500 0.025 0.000 1.119 760 K HN 0.403 nan 8.250 nan 0.000 0.430 761 K N 3.073 123.554 120.400 0.135 0.000 2.156 761 K HA 0.354 4.704 4.320 0.051 0.000 0.271 761 K C -0.756 175.851 176.600 0.013 0.000 0.995 761 K CA -0.480 55.867 56.287 0.100 0.000 0.890 761 K CB 0.701 33.275 32.500 0.124 0.000 1.073 761 K HN 0.484 nan 8.250 nan 0.000 0.454 762 I N 3.297 123.818 120.570 -0.080 0.000 2.353 762 I HA 0.206 4.407 4.170 0.051 0.000 0.293 762 I C -0.063 176.049 176.117 -0.009 0.000 0.992 762 I CA -0.395 60.870 61.300 -0.058 0.000 1.268 762 I CB 1.497 39.387 38.000 -0.184 0.000 1.387 762 I HN 0.500 nan 8.210 nan 0.000 0.478 763 E N 5.506 125.763 120.200 0.094 0.000 2.191 763 E HA 0.301 4.681 4.350 0.051 0.000 0.263 763 E C -1.128 175.591 176.600 0.200 0.000 0.881 763 E CA -0.629 55.870 56.400 0.165 0.000 0.757 763 E CB 2.089 31.859 29.700 0.116 0.000 1.147 763 E HN 0.403 nan 8.360 nan 0.000 0.414 764 N N 1.884 120.748 118.700 0.273 0.000 2.581 764 N HA 0.013 4.784 4.740 0.051 0.000 0.279 764 N C 0.376 176.022 175.510 0.227 0.000 1.124 764 N CA -0.090 53.102 53.050 0.237 0.000 0.833 764 N CB 1.372 39.978 38.487 0.200 0.000 1.338 764 N HN 0.386 nan 8.380 nan 0.000 0.533 765 S N 1.921 117.701 115.700 0.134 0.000 2.383 765 S HA -0.136 4.364 4.470 0.051 0.000 0.227 765 S C 1.359 176.006 174.600 0.078 0.000 1.026 765 S CA 0.904 59.153 58.200 0.081 0.000 0.981 765 S CB -0.140 63.091 63.200 0.052 0.000 0.818 765 S HN 0.684 nan 8.310 nan 0.000 0.472 766 E N 1.476 121.730 120.200 0.090 0.000 2.038 766 E HA -0.145 4.236 4.350 0.051 0.000 0.195 766 E C 2.095 178.760 176.600 0.108 0.000 1.000 766 E CA 1.516 57.964 56.400 0.079 0.000 0.803 766 E CB -0.266 29.479 29.700 0.074 0.000 0.750 766 E HN 0.623 nan 8.360 nan 0.000 0.448 767 L N 0.492 121.814 121.223 0.164 0.000 2.093 767 L HA -0.173 4.197 4.340 0.051 0.000 0.208 767 L C 2.754 179.762 176.870 0.230 0.000 1.085 767 L CA 0.364 55.343 54.840 0.232 0.000 0.755 767 L CB -0.393 41.833 42.059 0.278 0.000 0.904 767 L HN 0.235 nan 8.230 nan 0.000 0.435 768 L N 0.067 121.344 121.223 0.090 0.000 2.056 768 L HA -0.198 4.173 4.340 0.051 0.000 0.207 768 L C 1.987 178.844 176.870 -0.022 0.000 1.078 768 L CA 1.863 56.536 54.840 -0.278 0.000 0.749 768 L CB -0.632 41.162 42.059 -0.441 0.000 0.901 768 L HN 0.169 nan 8.230 nan 0.000 0.433 769 D N -0.371 120.050 120.400 0.036 0.000 2.144 769 D HA -0.164 4.506 4.640 0.051 0.000 0.200 769 D C 2.164 178.537 176.300 0.122 0.000 0.978 769 D CA 1.162 55.202 54.000 0.066 0.000 0.833 769 D CB -0.012 40.811 40.800 0.037 0.000 0.961 769 D HN 0.371 nan 8.370 nan 0.000 0.470 770 K N -0.283 120.196 120.400 0.131 0.000 2.057 770 K HA -0.119 4.232 4.320 0.051 0.000 0.207 770 K C 2.054 178.795 176.600 0.234 0.000 1.049 770 K CA 0.630 57.015 56.287 0.163 0.000 0.931 770 K CB -0.248 32.339 32.500 0.146 0.000 0.714 770 K HN 0.106 nan 8.250 nan 0.000 0.440 771 F N 1.990 121.983 119.950 0.073 0.000 2.146 771 F HA -0.206 4.349 4.527 0.048 0.000 0.298 771 F C 2.149 177.967 175.800 0.030 0.000 1.096 771 F CA 1.533 59.561 58.000 0.047 0.000 1.275 771 F CB -0.381 38.622 39.000 0.005 0.000 1.008 771 F HN -0.088 nan 8.300 nan 0.000 0.480 772 T N 0.696 115.335 114.554 0.141 0.000 2.746 772 T HA -0.265 4.116 4.350 0.051 0.000 0.267 772 T C 1.752 176.468 174.700 0.026 0.000 1.039 772 T CA 1.593 63.719 62.100 0.043 0.000 1.142 772 T CB -0.818 68.101 68.868 0.085 0.000 0.866 772 T HN 0.603 nan 8.240 nan 0.000 0.444 773 W N 2.266 123.524 121.300 -0.071 0.000 2.355 773 W HA -0.138 4.551 4.660 0.048 0.000 0.309 773 W C 2.233 178.690 176.519 -0.104 0.000 1.206 773 W CA 1.425 58.730 57.345 -0.067 0.000 1.284 773 W CB -0.294 29.146 29.460 -0.032 0.000 1.145 773 W HN 0.119 nan 8.180 nan 0.000 0.502 774 K N 1.426 121.846 120.400 0.033 0.000 2.097 774 K HA -0.224 4.127 4.320 0.051 0.000 0.206 774 K C 2.187 178.628 176.600 -0.264 0.000 1.049 774 K CA 2.054 58.281 56.287 -0.101 0.000 0.933 774 K CB -0.796 31.673 32.500 -0.051 0.000 0.717 774 K HN 0.045 nan 8.250 nan 0.000 0.442 775 K N -0.182 119.996 120.400 -0.369 0.000 2.063 775 K HA -0.143 4.207 4.320 0.051 0.000 0.208 775 K C 2.174 178.610 176.600 -0.273 0.000 1.048 775 K CA 1.759 57.822 56.287 -0.373 0.000 0.928 775 K CB -0.401 31.826 32.500 -0.454 0.000 0.713 775 K HN 0.209 nan 8.250 nan 0.000 0.442 776 S N 0.237 115.765 115.700 -0.286 0.000 2.355 776 S HA -0.149 4.351 4.470 0.051 0.000 0.222 776 S C 1.993 176.394 174.600 -0.332 0.000 1.031 776 S CA 1.052 59.075 58.200 -0.296 0.000 0.993 776 S CB -0.183 62.810 63.200 -0.345 0.000 0.859 776 S HN 0.351 nan 8.310 nan 0.000 0.453 777 Q N 0.554 120.102 119.800 -0.421 0.000 2.061 777 Q HA -0.041 4.329 4.340 0.051 0.000 0.204 777 Q C 2.293 178.162 176.000 -0.219 0.000 0.984 777 Q CA 1.563 57.154 55.803 -0.352 0.000 0.846 777 Q CB -0.509 28.016 28.738 -0.355 0.000 0.902 777 Q HN 0.630 nan 8.270 nan 0.000 0.421 778 M N 0.211 119.694 119.600 -0.195 0.000 2.394 778 M HA -0.055 4.456 4.480 0.051 0.000 0.264 778 M C -0.170 176.049 176.300 -0.135 0.000 1.073 778 M CA 0.591 55.804 55.300 -0.144 0.000 1.111 778 M CB 0.054 32.574 32.600 -0.133 0.000 1.401 778 M HN 0.036 nan 8.290 nan 0.000 0.448 779 K N 1.866 122.176 120.400 -0.151 0.000 3.898 779 K HA -0.171 4.180 4.320 0.051 0.000 0.282 779 K C -0.475 176.061 176.600 -0.106 0.000 1.014 779 K CA 0.307 56.519 56.287 -0.125 0.000 0.848 779 K CB -1.298 31.137 32.500 -0.110 0.000 1.469 779 K HN 0.277 nan 8.250 nan 0.000 0.446 780 E N 0.961 121.091 120.200 -0.118 0.000 2.430 780 E HA 0.525 4.905 4.350 0.051 0.000 0.279 780 E C -1.794 174.745 176.600 -0.103 0.000 1.003 780 E CA -0.852 55.489 56.400 -0.100 0.000 0.801 780 E CB 1.804 31.439 29.700 -0.109 0.000 1.313 780 E HN 0.206 nan 8.360 nan 0.000 0.459 781 E N 0.508 120.666 120.200 -0.069 0.000 2.227 781 E HA 0.663 5.043 4.350 0.051 0.000 0.268 781 E C -0.447 176.144 176.600 -0.015 0.000 0.907 781 E CA -0.631 55.744 56.400 -0.042 0.000 0.786 781 E CB 1.647 31.334 29.700 -0.021 0.000 1.191 781 E HN 0.603 nan 8.360 nan 0.000 0.411 782 G N 2.771 111.610 108.800 0.065 0.000 2.491 782 G HA2 0.204 4.195 3.960 0.051 0.000 0.238 782 G HA3 0.204 4.195 3.960 0.051 0.000 0.238 782 G C -0.630 174.288 174.900 0.030 0.000 1.277 782 G CA -0.147 45.041 45.100 0.147 0.000 0.851 782 G HN 0.424 nan 8.290 nan 0.000 0.573 783 K N 1.686 122.066 120.400 -0.034 0.000 2.324 783 K HA 0.427 4.777 4.320 0.051 0.000 0.253 783 K C -0.497 176.037 176.600 -0.110 0.000 0.932 783 K CA -0.809 55.424 56.287 -0.091 0.000 0.799 783 K CB 1.333 33.722 32.500 -0.185 0.000 1.154 783 K HN 0.354 nan 8.250 nan 0.000 0.425 784 L N 5.905 127.090 121.223 -0.063 0.000 2.313 784 L HA 0.347 4.718 4.340 0.051 0.000 0.282 784 L C -0.474 176.313 176.870 -0.139 0.000 1.092 784 L CA -0.337 54.465 54.840 -0.064 0.000 0.831 784 L CB 0.362 42.453 42.059 0.052 0.000 1.159 784 L HN 0.463 nan 8.230 nan 0.000 0.442 785 L N 2.687 123.755 121.223 -0.257 0.000 2.309 785 L HA 0.592 4.963 4.340 0.051 0.000 0.261 785 L C -0.845 175.899 176.870 -0.211 0.000 1.021 785 L CA -0.705 54.004 54.840 -0.219 0.000 0.823 785 L CB 2.121 44.136 42.059 -0.074 0.000 1.366 785 L HN 0.250 nan 8.230 nan 0.000 0.423 786 F N 0.416 120.511 119.950 0.241 0.000 2.425 786 F HA 0.473 5.031 4.527 0.051 0.000 0.331 786 F C -0.613 175.420 175.800 0.388 0.000 1.085 786 F CA -0.450 57.715 58.000 0.274 0.000 1.028 786 F CB 1.240 40.324 39.000 0.140 0.000 1.177 786 F HN 0.185 nan 8.300 nan 0.000 0.487 787 Y N 1.614 122.186 120.300 0.454 0.000 2.287 787 Y HA 0.611 5.193 4.550 0.053 0.000 0.325 787 Y C -0.751 175.381 175.900 0.388 0.000 1.139 787 Y CA -0.996 57.270 58.100 0.275 0.000 1.167 787 Y CB 0.813 39.286 38.460 0.023 0.000 1.158 787 Y HN 0.775 nan 8.280 nan 0.000 0.434 788 A N 3.912 126.804 122.820 0.120 0.000 2.354 788 A HA 0.720 5.070 4.320 0.051 0.000 0.269 788 A C 0.039 177.770 177.584 0.244 0.000 1.109 788 A CA 0.479 52.660 52.037 0.240 0.000 0.800 788 A CB 0.990 20.080 19.000 0.151 0.000 1.045 788 A HN 0.710 nan 8.150 nan 0.000 0.489 789 T N -0.123 114.707 114.554 0.460 0.000 2.665 789 T HA 0.562 4.942 4.350 0.051 0.000 0.303 789 T C -0.161 174.832 174.700 0.487 0.000 1.334 789 T CA 0.163 62.609 62.100 0.576 0.000 1.011 789 T CB 0.852 70.086 68.868 0.610 0.000 1.573 789 T HN 1.526 nan 8.240 nan 0.000 0.492 790 S N 0.649 116.516 115.700 0.278 0.000 2.586 790 S HA 0.391 4.892 4.470 0.051 0.000 0.274 790 S C 1.192 175.817 174.600 0.041 0.000 1.281 790 S CA -0.518 57.619 58.200 -0.104 0.000 1.035 790 S CB 1.156 63.911 63.200 -0.742 0.000 0.962 790 S HN 0.821 nan 8.310 nan 0.000 0.512 791 R N 1.462 121.947 120.500 -0.025 0.000 2.170 791 R HA -0.140 4.230 4.340 0.051 0.000 0.242 791 R C 2.250 178.501 176.300 -0.083 0.000 1.145 791 R CA 1.401 57.490 56.100 -0.018 0.000 0.984 791 R CB -0.987 29.289 30.300 -0.041 0.000 0.869 791 R HN 0.897 nan 8.270 nan 0.000 0.455 792 A N -0.213 122.470 122.820 -0.229 0.000 1.978 792 A HA -0.184 4.167 4.320 0.051 0.000 0.220 792 A C 1.226 178.552 177.584 -0.429 0.000 1.170 792 A CA 1.220 53.024 52.037 -0.388 0.000 0.636 792 A CB -0.453 18.172 19.000 -0.625 0.000 0.810 792 A HN 0.481 nan 8.150 nan 0.000 0.448 793 Y N -1.302 119.001 120.300 0.005 0.000 2.466 793 Y HA 0.158 4.740 4.550 0.052 0.000 0.272 793 Y C 2.082 177.966 175.900 -0.026 0.000 1.169 793 Y CA -0.105 57.998 58.100 0.007 0.000 1.285 793 Y CB -0.307 38.150 38.460 -0.004 0.000 1.078 793 Y HN 0.067 nan 8.280 nan 0.000 0.523 794 V N 0.227 120.225 119.914 0.139 0.000 2.287 794 V HA -0.313 3.838 4.120 0.051 0.000 0.248 794 V C 2.016 178.109 176.094 -0.003 0.000 1.053 794 V CA 2.199 64.600 62.300 0.168 0.000 1.027 794 V CB -0.345 31.535 31.823 0.094 0.000 0.646 794 V HN 0.424 nan 8.190 nan 0.000 0.447 795 E N -0.068 120.130 120.200 -0.003 0.000 2.077 795 E HA -0.221 4.159 4.350 0.051 0.000 0.193 795 E C 2.414 178.968 176.600 -0.078 0.000 0.989 795 E CA 1.549 57.939 56.400 -0.018 0.000 0.800 795 E CB -0.287 29.475 29.700 0.104 0.000 0.746 795 E HN 0.585 nan 8.360 nan 0.000 0.452 796 S N 0.836 116.532 115.700 -0.005 0.000 2.359 796 S HA -0.167 4.334 4.470 0.051 0.000 0.224 796 S C 2.041 176.565 174.600 -0.127 0.000 1.035 796 S CA 1.036 59.255 58.200 0.033 0.000 1.018 796 S CB -0.223 63.120 63.200 0.237 0.000 0.876 796 S HN 0.186 nan 8.310 nan 0.000 0.448 797 I N 0.917 121.289 120.570 -0.329 0.000 2.252 797 I HA -0.157 4.043 4.170 0.051 0.000 0.245 797 I C 2.576 178.344 176.117 -0.582 0.000 1.102 797 I CA 0.929 61.816 61.300 -0.689 0.000 1.385 797 I CB -0.497 36.728 38.000 -1.292 0.000 1.064 797 I HN 0.420 nan 8.210 nan 0.000 0.414 798 C N -0.016 118.977 119.300 -0.512 0.000 2.422 798 C HA -0.107 4.383 4.460 0.051 0.000 0.279 798 C C 3.137 177.816 174.990 -0.518 0.000 1.305 798 C CA 1.015 59.650 59.018 -0.639 0.000 1.757 798 C CB -0.948 26.100 27.740 -1.155 0.000 1.962 798 C HN 0.482 nan 8.230 nan 0.000 0.499 799 S N 1.328 116.821 115.700 -0.344 0.000 2.348 799 S HA -0.050 4.451 4.470 0.051 0.000 0.219 799 S C 1.387 175.984 174.600 -0.005 0.000 1.033 799 S CA 1.151 59.350 58.200 -0.001 0.000 0.974 799 S CB -0.165 63.089 63.200 0.089 0.000 0.868 799 S HN 0.682 nan 8.310 nan 0.000 0.459 800 N N 0.605 119.274 118.700 -0.053 0.000 2.159 800 N HA 0.223 4.993 4.740 0.051 0.000 0.217 800 N C -0.406 175.088 175.510 -0.027 0.000 1.223 800 N CA -0.012 53.036 53.050 -0.005 0.000 0.896 800 N CB 0.224 38.733 38.487 0.037 0.000 1.064 800 N HN 0.191 nan 8.380 nan 0.000 0.518 801 N N 0.467 119.081 118.700 -0.143 0.000 6.033 801 N HA -0.188 4.582 4.740 0.051 0.000 0.394 801 N C -1.043 174.337 175.510 -0.216 0.000 1.156 801 N CA 0.248 53.187 53.050 -0.185 0.000 2.206 801 N CB -0.631 37.868 38.487 0.019 0.000 0.665 801 N HN -0.029 nan 8.380 nan 0.000 0.591 802 F N 0.893 120.748 119.950 -0.158 0.000 2.518 802 F HA 0.165 4.720 4.527 0.046 0.000 0.359 802 F C 1.282 177.122 175.800 0.068 0.000 1.118 802 F CA 0.258 58.163 58.000 -0.160 0.000 1.287 802 F CB 0.370 39.156 39.000 -0.356 0.000 1.132 802 F HN 0.351 nan 8.300 nan 0.000 0.587 803 D N 0.509 121.174 120.400 0.442 0.000 2.593 803 D HA 0.230 4.900 4.640 0.051 0.000 0.251 803 D C 0.642 176.961 176.300 0.031 0.000 1.140 803 D CA -0.302 53.782 54.000 0.139 0.000 0.855 803 D CB 1.353 42.144 40.800 -0.014 0.000 1.267 803 D HN 0.422 nan 8.370 nan 0.000 0.532 804 S N 2.893 118.557 115.700 -0.060 0.000 2.365 804 S HA -0.245 4.256 4.470 0.051 0.000 0.225 804 S C 1.657 176.139 174.600 -0.197 0.000 1.039 804 S CA 0.888 58.977 58.200 -0.185 0.000 1.033 804 S CB -0.531 62.440 63.200 -0.382 0.000 0.887 804 S HN 0.522 nan 8.310 nan 0.000 0.447 805 F N 1.120 121.060 119.950 -0.017 0.000 2.206 805 F HA 0.221 4.766 4.527 0.030 0.000 0.298 805 F C 2.216 177.956 175.800 -0.101 0.000 1.090 805 F CA 0.561 58.539 58.000 -0.036 0.000 1.323 805 F CB -0.696 38.291 39.000 -0.022 0.000 1.028 805 F HN 0.242 nan 8.300 nan 0.000 0.492 806 L N -0.970 120.220 121.223 -0.055 0.000 2.162 806 L HA -0.061 4.310 4.340 0.051 0.000 0.205 806 L C 1.817 178.448 176.870 -0.398 0.000 1.086 806 L CA 2.095 56.759 54.840 -0.293 0.000 0.778 806 L CB -0.662 41.048 42.059 -0.582 0.000 0.928 806 L HN 0.170 nan 8.230 nan 0.000 0.446 807 H N -2.598 116.403 119.070 -0.114 0.000 2.545 807 H HA 0.209 4.797 4.556 0.052 0.000 0.283 807 H C 0.286 175.594 175.328 -0.034 0.000 0.997 807 H CA -0.037 55.887 56.048 -0.206 0.000 1.269 807 H CB 0.405 30.077 29.762 -0.150 0.000 1.451 807 H HN 0.104 nan 8.280 nan 0.000 0.508 808 E N 1.678 121.941 120.200 0.104 0.000 2.344 808 E HA 0.007 4.388 4.350 0.051 0.000 0.270 808 E C 0.840 177.447 176.600 0.011 0.000 1.021 808 E CA 0.207 56.670 56.400 0.105 0.000 0.887 808 E CB 0.887 30.620 29.700 0.056 0.000 0.997 808 E HN 0.406 nan 8.360 nan 0.000 0.429 809 T N 1.033 115.560 114.554 -0.044 0.000 2.990 809 T HA 0.059 4.440 4.350 0.051 0.000 0.250 809 T C 0.722 175.307 174.700 -0.191 0.000 1.041 809 T CA -0.167 61.855 62.100 -0.131 0.000 1.010 809 T CB -0.235 68.502 68.868 -0.217 0.000 1.003 809 T HN 0.488 nan 8.240 nan 0.000 0.499 810 H N 2.554 121.411 119.070 -0.354 0.000 2.732 810 H HA 0.268 4.855 4.556 0.051 0.000 0.351 810 H C 0.206 175.215 175.328 -0.532 0.000 1.090 810 H CA 0.147 55.894 56.048 -0.502 0.000 1.431 810 H CB 0.751 30.052 29.762 -0.768 0.000 1.447 810 H HN 0.484 nan 8.280 nan 0.000 0.582 811 E N 3.180 123.160 120.200 -0.368 0.000 2.437 811 E HA -0.169 4.211 4.350 0.051 0.000 0.263 811 E C -0.109 176.384 176.600 -0.179 0.000 1.030 811 E CA -0.330 55.928 56.400 -0.236 0.000 0.934 811 E CB 0.392 29.939 29.700 -0.255 0.000 0.943 811 E HN 0.497 nan 8.360 nan 0.000 0.444 812 N N 3.712 122.340 118.700 -0.119 0.000 2.406 812 N HA -0.022 4.749 4.740 0.051 0.000 0.269 812 N C -0.196 175.275 175.510 -0.065 0.000 1.210 812 N CA 0.458 53.492 53.050 -0.027 0.000 0.966 812 N CB 0.399 38.901 38.487 0.025 0.000 1.293 812 N HN 0.409 nan 8.380 nan 0.000 0.491 813 K N 2.319 122.639 120.400 -0.135 0.000 2.350 813 K HA 0.065 4.416 4.320 0.051 0.000 0.196 813 K C -0.031 176.342 176.600 -0.377 0.000 1.084 813 K CA 0.629 56.668 56.287 -0.413 0.000 0.967 813 K CB 0.554 32.541 32.500 -0.855 0.000 0.950 813 K HN 0.437 nan 8.250 nan 0.000 0.512 814 Y N 0.023 120.451 120.300 0.212 0.000 2.675 814 Y HA 0.377 4.957 4.550 0.049 0.000 0.248 814 Y C 0.388 176.361 175.900 0.122 0.000 1.161 814 Y CA -0.572 57.574 58.100 0.077 0.000 1.203 814 Y CB 1.475 39.920 38.460 -0.026 0.000 1.262 814 Y HN 0.091 nan 8.280 nan 0.000 0.544 815 G N 0.494 109.468 108.800 0.289 0.000 2.406 815 G HA2 -0.026 3.964 3.960 0.051 0.000 0.680 815 G HA3 -0.026 3.964 3.960 0.051 0.000 0.680 815 G C -1.108 174.006 174.900 0.357 0.000 1.338 815 G CA -1.300 44.039 45.100 0.398 0.000 0.941 815 G HN -0.136 nan 8.290 nan 0.000 0.633 816 K N 1.257 121.897 120.400 0.401 0.000 2.187 816 K HA 0.525 4.875 4.320 0.051 0.000 0.242 816 K C 0.799 177.467 176.600 0.114 0.000 1.179 816 K CA 0.590 57.017 56.287 0.233 0.000 1.097 816 K CB 0.449 33.056 32.500 0.178 0.000 1.634 816 K HN 1.059 nan 8.250 nan 0.000 0.335 817 G N 0.434 109.142 108.800 -0.152 0.000 3.135 817 G HA2 0.549 4.540 3.960 0.051 0.000 0.278 817 G HA3 0.549 4.540 3.960 0.051 0.000 0.278 817 G C -0.812 173.967 174.900 -0.202 0.000 1.302 817 G CA -0.756 44.063 45.100 -0.469 0.000 0.880 817 G HN 0.274 nan 8.290 nan 0.000 0.574 818 I N 0.589 121.002 120.570 -0.262 0.000 2.331 818 I HA 0.268 4.469 4.170 0.051 0.000 0.292 818 I C -1.100 174.876 176.117 -0.236 0.000 0.998 818 I CA -0.525 60.678 61.300 -0.162 0.000 1.267 818 I CB 1.312 39.163 38.000 -0.248 0.000 1.386 818 I HN 0.244 nan 8.210 nan 0.000 0.476 819 Y N 6.253 126.382 120.300 -0.286 0.000 2.434 819 Y HA 0.390 4.969 4.550 0.048 0.000 0.341 819 Y C -0.308 175.435 175.900 -0.263 0.000 0.965 819 Y CA -0.509 57.443 58.100 -0.246 0.000 1.205 819 Y CB 0.378 38.646 38.460 -0.320 0.000 1.121 819 Y HN 0.295 nan 8.280 nan 0.000 0.507 820 F N 1.817 121.841 119.950 0.125 0.000 2.422 820 F HA 0.718 5.273 4.527 0.047 0.000 0.333 820 F C 0.372 176.268 175.800 0.160 0.000 1.095 820 F CA -0.967 57.127 58.000 0.157 0.000 1.038 820 F CB 1.337 40.366 39.000 0.049 0.000 1.156 820 F HN 0.440 nan 8.300 nan 0.000 0.483 821 A N 3.018 126.070 122.820 0.386 0.000 2.317 821 A HA 0.394 4.745 4.320 0.051 0.000 0.327 821 A C 1.060 178.857 177.584 0.355 0.000 1.178 821 A CA -0.715 51.488 52.037 0.276 0.000 0.817 821 A CB 1.192 20.387 19.000 0.327 0.000 1.189 821 A HN 0.948 nan 8.150 nan 0.000 0.489 822 K N 0.898 121.459 120.400 0.269 0.000 2.057 822 K HA -0.112 4.238 4.320 0.051 0.000 0.207 822 K C -0.574 176.248 176.600 0.370 0.000 1.049 822 K CA 1.530 57.998 56.287 0.303 0.000 0.931 822 K CB 0.045 32.675 32.500 0.216 0.000 0.714 822 K HN 0.761 nan 8.250 nan 0.000 0.440 823 D N -0.604 119.936 120.400 0.234 0.000 2.308 823 D HA 0.169 4.839 4.640 0.051 0.000 0.242 823 D C 0.235 176.450 176.300 -0.142 0.000 1.059 823 D CA 0.011 54.050 54.000 0.065 0.000 0.830 823 D CB 1.911 42.727 40.800 0.027 0.000 1.161 823 D HN 0.184 nan 8.370 nan 0.000 0.494 824 A N 2.544 124.875 122.820 -0.815 0.000 1.948 824 A HA -0.216 4.134 4.320 0.051 0.000 0.220 824 A C 1.968 179.249 177.584 -0.505 0.000 1.177 824 A CA 1.093 52.476 52.037 -1.090 0.000 0.636 824 A CB -0.431 17.500 19.000 -1.783 0.000 0.815 824 A HN 0.570 nan 8.150 nan 0.000 0.449 825 I N -1.780 118.536 120.570 -0.422 0.000 2.361 825 I HA -0.225 3.976 4.170 0.051 0.000 0.251 825 I C 2.127 178.221 176.117 -0.038 0.000 1.133 825 I CA 1.433 62.588 61.300 -0.242 0.000 1.413 825 I CB -0.433 37.454 38.000 -0.188 0.000 1.073 825 I HN 0.513 nan 8.210 nan 0.000 0.424 826 Y N -0.186 120.064 120.300 -0.084 0.000 2.145 826 Y HA -0.266 4.314 4.550 0.050 0.000 0.286 826 Y C 2.823 178.720 175.900 -0.005 0.000 1.145 826 Y CA 2.088 60.182 58.100 -0.011 0.000 1.148 826 Y CB -0.452 38.026 38.460 0.031 0.000 0.981 826 Y HN 0.177 nan 8.280 nan 0.000 0.507 827 S N -1.187 114.618 115.700 0.176 0.000 2.368 827 S HA -0.260 4.241 4.470 0.051 0.000 0.224 827 S C 1.911 176.494 174.600 -0.029 0.000 1.029 827 S CA 1.495 59.745 58.200 0.083 0.000 0.988 827 S CB -0.672 62.612 63.200 0.140 0.000 0.838 827 S HN 0.791 nan 8.310 nan 0.000 0.462 828 H N 2.130 121.129 119.070 -0.118 0.000 2.290 828 H HA -0.111 4.475 4.556 0.051 0.000 0.298 828 H C 2.029 177.285 175.328 -0.121 0.000 1.087 828 H CA 2.437 58.421 56.048 -0.107 0.000 1.291 828 H CB -0.261 29.361 29.762 -0.233 0.000 1.369 828 H HN 0.495 nan 8.280 nan 0.000 0.492 829 K N -0.569 119.721 120.400 -0.183 0.000 2.288 829 K HA -0.042 4.309 4.320 0.051 0.000 0.201 829 K C 1.133 177.546 176.600 -0.312 0.000 1.048 829 K CA 1.670 57.811 56.287 -0.243 0.000 0.956 829 K CB 0.058 32.490 32.500 -0.114 0.000 0.746 829 K HN 0.355 nan 8.250 nan 0.000 0.461 830 N N 0.080 118.564 118.700 -0.360 0.000 2.280 830 N HA 0.048 4.819 4.740 0.051 0.000 0.192 830 N C -0.468 174.836 175.510 -0.343 0.000 1.109 830 N CA -0.278 52.537 53.050 -0.392 0.000 0.855 830 N CB 0.624 38.803 38.487 -0.513 0.000 0.974 830 N HN 0.198 nan 8.380 nan 0.000 0.482 831 C N 2.209 121.324 119.300 -0.309 0.000 2.593 831 C HA 0.266 4.756 4.460 0.051 0.000 0.409 831 C C -0.994 173.780 174.990 -0.360 0.000 1.304 831 C CA -1.555 57.273 59.018 -0.317 0.000 2.007 831 C CB 0.470 28.095 27.740 -0.192 0.000 2.614 831 C HN 0.368 nan 8.230 nan 0.000 0.585 832 P HA 0.089 nan 4.420 nan 0.000 0.255 832 P C -0.616 176.510 177.300 -0.289 0.000 1.248 832 P CA 0.555 63.408 63.100 -0.412 0.000 0.807 832 P CB 0.013 31.448 31.700 -0.442 0.000 1.150 833 Y N 0.504 120.786 120.300 -0.030 0.000 2.335 833 Y HA 0.263 4.843 4.550 0.049 0.000 0.323 833 Y C 1.209 177.095 175.900 -0.024 0.000 1.224 833 Y CA -1.723 56.374 58.100 -0.005 0.000 1.241 833 Y CB -0.150 38.330 38.460 0.033 0.000 1.235 833 Y HN -0.160 nan 8.280 nan 0.000 0.492 834 D N 1.071 121.563 120.400 0.154 0.000 2.525 834 D HA -0.049 4.621 4.640 0.051 0.000 0.235 834 D C 0.979 177.314 176.300 0.058 0.000 1.137 834 D CA 0.597 54.639 54.000 0.071 0.000 0.868 834 D CB 1.153 41.982 40.800 0.050 0.000 1.180 834 D HN 0.809 nan 8.370 nan 0.000 0.465 835 A N 5.125 127.962 122.820 0.029 0.000 1.986 835 A HA -0.230 4.121 4.320 0.051 0.000 0.220 835 A C 1.977 179.546 177.584 -0.025 0.000 1.171 835 A CA 1.446 53.488 52.037 0.009 0.000 0.640 835 A CB -0.234 18.792 19.000 0.045 0.000 0.811 835 A HN 0.713 nan 8.150 nan 0.000 0.451 836 K N -0.530 119.864 120.400 -0.009 0.000 2.362 836 K HA -0.054 4.296 4.320 0.051 0.000 0.200 836 K C 0.720 177.302 176.600 -0.030 0.000 1.046 836 K CA 1.008 57.281 56.287 -0.023 0.000 0.952 836 K CB -0.064 32.430 32.500 -0.011 0.000 0.753 836 K HN 0.402 nan 8.250 nan 0.000 0.466 837 N N 0.039 118.732 118.700 -0.013 0.000 2.282 837 N HA 0.022 4.792 4.740 0.051 0.000 0.185 837 N C -0.226 175.285 175.510 0.002 0.000 1.099 837 N CA 0.145 53.181 53.050 -0.023 0.000 0.878 837 N CB 0.718 39.181 38.487 -0.039 0.000 0.993 837 N HN -0.143 nan 8.380 nan 0.000 0.481 838 V N 2.181 122.107 119.914 0.021 0.000 2.583 838 V HA 0.273 4.423 4.120 0.051 0.000 0.287 838 V C 0.426 176.541 176.094 0.035 0.000 1.051 838 V CA -0.609 61.741 62.300 0.084 0.000 1.010 838 V CB 1.395 33.267 31.823 0.081 0.000 0.988 838 V HN -0.001 nan 8.190 nan 0.000 0.478 839 V N 3.267 123.279 119.914 0.162 0.000 2.960 839 V HA 0.787 4.938 4.120 0.051 0.000 0.315 839 V C -0.559 175.748 176.094 0.356 0.000 1.087 839 V CA -1.156 61.255 62.300 0.184 0.000 0.982 839 V CB 2.063 33.926 31.823 0.067 0.000 1.039 839 V HN 0.765 nan 8.190 nan 0.000 0.437 840 M N 3.308 123.127 119.600 0.364 0.000 2.072 840 M HA 0.621 5.131 4.480 0.051 0.000 0.331 840 M C -1.225 175.265 176.300 0.316 0.000 1.004 840 M CA -0.597 54.950 55.300 0.413 0.000 0.952 840 M CB 0.370 33.210 32.600 0.401 0.000 1.511 840 M HN 0.641 nan 8.290 nan 0.000 0.422 841 F N 3.316 123.501 119.950 0.393 0.000 2.410 841 F HA 0.516 5.077 4.527 0.056 0.000 0.334 841 F C 0.090 176.116 175.800 0.376 0.000 1.134 841 F CA -0.089 58.135 58.000 0.373 0.000 1.227 841 F CB 0.835 40.140 39.000 0.508 0.000 1.194 841 F HN 0.247 nan 8.300 nan 0.000 0.571 842 V N 2.223 122.400 119.914 0.439 0.000 2.487 842 V HA 0.765 4.915 4.120 0.051 0.000 0.298 842 V C -0.374 175.842 176.094 0.204 0.000 1.028 842 V CA -0.871 61.566 62.300 0.229 0.000 0.860 842 V CB 1.284 33.219 31.823 0.188 0.000 0.991 842 V HN 0.872 nan 8.190 nan 0.000 0.427 843 A N 3.918 126.781 122.820 0.072 0.000 2.365 843 A HA 0.759 5.110 4.320 0.051 0.000 0.318 843 A C -0.506 176.966 177.584 -0.186 0.000 1.091 843 A CA -0.768 51.240 52.037 -0.049 0.000 0.763 843 A CB 1.400 20.350 19.000 -0.083 0.000 1.248 843 A HN 0.699 nan 8.150 nan 0.000 0.442 844 Q N 0.920 120.594 119.800 -0.211 0.000 2.296 844 Q HA 0.415 4.786 4.340 0.051 0.000 0.262 844 Q C -0.755 175.142 176.000 -0.172 0.000 0.981 844 Q CA 0.064 55.750 55.803 -0.194 0.000 0.905 844 Q CB 1.393 29.955 28.738 -0.293 0.000 1.186 844 Q HN 0.425 nan 8.270 nan 0.000 0.399 845 V N 3.926 123.777 119.914 -0.105 0.000 2.709 845 V HA 0.369 4.520 4.120 0.051 0.000 0.308 845 V C -0.216 175.859 176.094 -0.031 0.000 1.062 845 V CA -0.764 61.444 62.300 -0.154 0.000 0.901 845 V CB 1.969 33.477 31.823 -0.526 0.000 1.003 845 V HN 0.617 nan 8.190 nan 0.000 0.425 846 L N 5.056 126.287 121.223 0.013 0.000 2.270 846 L HA 0.310 4.681 4.340 0.051 0.000 0.286 846 L C 1.142 177.982 176.870 -0.051 0.000 1.059 846 L CA -0.319 54.482 54.840 -0.064 0.000 0.839 846 L CB 1.278 43.247 42.059 -0.150 0.000 1.221 846 L HN 0.741 nan 8.230 nan 0.000 0.431 847 V N 0.549 120.423 119.914 -0.067 0.000 2.878 847 V HA 0.327 4.478 4.120 0.051 0.000 0.250 847 V C 1.356 177.550 176.094 0.166 0.000 1.075 847 V CA 0.800 63.113 62.300 0.022 0.000 1.096 847 V CB -0.719 31.034 31.823 -0.118 0.000 0.724 847 V HN 0.926 nan 8.190 nan 0.000 0.467 848 G N 1.158 110.019 108.800 0.102 0.000 2.594 848 G HA2 -0.333 3.657 3.960 0.051 0.000 0.297 848 G HA3 -0.333 3.657 3.960 0.051 0.000 0.297 848 G C -0.076 174.912 174.900 0.147 0.000 1.273 848 G CA 0.602 45.753 45.100 0.086 0.000 0.974 848 G HN 0.750 nan 8.290 nan 0.000 0.552 849 K N 0.851 121.290 120.400 0.065 0.000 2.297 849 K HA 0.511 4.862 4.320 0.051 0.000 0.286 849 K C -0.124 176.653 176.600 0.295 0.000 1.053 849 K CA 0.081 56.369 56.287 0.002 0.000 0.940 849 K CB 0.475 32.873 32.500 -0.170 0.000 1.019 849 K HN 0.455 nan 8.250 nan 0.000 0.475 850 F N 1.507 121.665 119.950 0.346 0.000 2.523 850 F HA 0.748 5.304 4.527 0.049 0.000 0.329 850 F C -0.404 175.466 175.800 0.118 0.000 1.061 850 F CA -1.414 56.748 58.000 0.270 0.000 0.967 850 F CB 0.801 39.920 39.000 0.199 0.000 1.218 850 F HN 0.338 nan 8.300 nan 0.000 0.480 851 I N 0.678 121.299 120.570 0.085 0.000 2.894 851 I HA 0.385 4.586 4.170 0.051 0.000 0.302 851 I C -1.034 175.052 176.117 -0.052 0.000 1.188 851 I CA -0.950 60.220 61.300 -0.217 0.000 1.014 851 I CB 2.160 39.624 38.000 -0.893 0.000 1.242 851 I HN 0.671 nan 8.210 nan 0.000 0.430 852 E N 3.038 123.200 120.200 -0.064 0.000 2.502 852 E HA 0.272 4.653 4.350 0.051 0.000 0.261 852 E C 0.165 176.780 176.600 0.025 0.000 0.974 852 E CA 0.636 57.002 56.400 -0.057 0.000 0.936 852 E CB 0.496 30.166 29.700 -0.051 0.000 0.926 852 E HN 0.661 nan 8.360 nan 0.000 0.459 853 G N 2.248 111.075 108.800 0.045 0.000 2.557 853 G HA2 0.297 4.288 3.960 0.051 0.000 0.292 853 G HA3 0.297 4.288 3.960 0.051 0.000 0.292 853 G C -0.439 174.430 174.900 -0.052 0.000 1.237 853 G CA -0.361 44.824 45.100 0.141 0.000 0.978 853 G HN 0.499 nan 8.290 nan 0.000 0.498 854 N N -0.758 117.740 118.700 -0.337 0.000 2.367 854 N HA 0.124 4.895 4.740 0.051 0.000 0.278 854 N C 1.052 176.378 175.510 -0.307 0.000 1.117 854 N CA -0.655 52.083 53.050 -0.521 0.000 0.867 854 N CB 2.012 39.743 38.487 -1.260 0.000 1.649 854 N HN 0.265 nan 8.380 nan 0.000 0.479 855 I N 0.927 121.407 120.570 -0.151 0.000 2.567 855 I HA -0.210 3.991 4.170 0.051 0.000 0.257 855 I C 1.939 178.055 176.117 -0.002 0.000 1.184 855 I CA 1.448 62.722 61.300 -0.043 0.000 1.451 855 I CB -0.271 37.707 38.000 -0.037 0.000 1.089 855 I HN 0.653 nan 8.210 nan 0.000 0.441 856 T N -2.463 112.060 114.554 -0.052 0.000 3.148 856 T HA -0.018 4.362 4.350 0.051 0.000 0.253 856 T C 0.437 175.265 174.700 0.214 0.000 1.134 856 T CA -0.006 62.132 62.100 0.063 0.000 1.051 856 T CB -0.309 68.593 68.868 0.058 0.000 0.959 856 T HN -0.014 nan 8.240 nan 0.000 0.525 857 Y N 2.910 123.252 120.300 0.070 0.000 2.336 857 Y HA 0.421 5.002 4.550 0.051 0.000 0.335 857 Y C 1.695 177.640 175.900 0.075 0.000 1.046 857 Y CA -1.421 56.692 58.100 0.021 0.000 1.198 857 Y CB 1.197 39.655 38.460 -0.004 0.000 1.182 857 Y HN 0.275 nan 8.280 nan 0.000 0.502 858 T N -2.263 112.369 114.554 0.130 0.000 3.044 858 T HA 0.339 4.720 4.350 0.051 0.000 0.260 858 T C 0.358 174.975 174.700 -0.139 0.000 1.019 858 T CA -0.024 62.158 62.100 0.136 0.000 0.921 858 T CB 0.181 69.134 68.868 0.141 0.000 1.053 858 T HN 0.384 nan 8.240 nan 0.000 0.533 859 S N 1.123 116.460 115.700 -0.606 0.000 2.565 859 S HA 0.643 5.144 4.470 0.051 0.000 0.269 859 S C -3.142 170.847 174.600 -1.018 0.000 1.153 859 S CA -1.137 56.505 58.200 -0.930 0.000 0.835 859 S CB 1.567 64.554 63.200 -0.355 0.000 1.122 859 S HN 0.005 nan 8.310 nan 0.000 0.462 860 P HA 0.413 nan 4.420 nan 0.000 0.274 860 P C -2.639 174.435 177.300 -0.378 0.000 1.246 860 P CA -1.119 61.704 63.100 -0.462 0.000 0.795 860 P CB -0.408 31.251 31.700 -0.069 0.000 1.006 861 P HA 0.149 nan 4.420 nan 0.000 0.271 861 P C -2.349 174.981 177.300 0.051 0.000 1.233 861 P CA -1.055 61.942 63.100 -0.172 0.000 0.789 861 P CB -1.340 30.285 31.700 -0.125 0.000 0.951 862 P HA -0.035 nan 4.420 nan 0.000 0.266 862 P C 0.113 177.397 177.300 -0.027 0.000 1.195 862 P CA 0.681 63.781 63.100 -0.001 0.000 0.768 862 P CB 0.093 31.781 31.700 -0.019 0.000 0.838 863 Q N -1.590 118.129 119.800 -0.136 0.000 2.342 863 Q HA -0.197 4.174 4.340 0.051 0.000 0.196 863 Q C -0.475 175.179 176.000 -0.578 0.000 0.629 863 Q CA 1.362 56.962 55.803 -0.338 0.000 1.365 863 Q CB -2.429 26.047 28.738 -0.437 0.000 1.406 863 Q HN 0.465 nan 8.270 nan 0.000 0.840 864 F N 0.433 120.353 119.950 -0.049 0.000 2.492 864 F HA 0.374 4.930 4.527 0.048 0.000 0.327 864 F C 1.345 177.148 175.800 0.005 0.000 1.079 864 F CA -0.793 57.196 58.000 -0.019 0.000 0.967 864 F CB 1.017 40.009 39.000 -0.012 0.000 1.169 864 F HN -0.232 nan 8.300 nan 0.000 0.472 865 D N -0.045 120.494 120.400 0.232 0.000 2.441 865 D HA 0.096 4.767 4.640 0.051 0.000 0.210 865 D C -0.134 176.329 176.300 0.272 0.000 1.102 865 D CA 0.541 54.652 54.000 0.185 0.000 0.840 865 D CB 0.795 41.667 40.800 0.121 0.000 0.990 865 D HN 0.440 nan 8.370 nan 0.000 0.505 866 S N -0.832 115.080 115.700 0.353 0.000 2.587 866 S HA 0.500 5.000 4.470 0.051 0.000 0.269 866 S C -1.026 173.804 174.600 0.383 0.000 1.154 866 S CA -0.871 57.565 58.200 0.394 0.000 0.824 866 S CB 1.798 65.212 63.200 0.356 0.000 1.118 866 S HN 0.054 nan 8.310 nan 0.000 0.462 867 C N 1.547 121.050 119.300 0.338 0.000 2.529 867 C HA 0.993 5.483 4.460 0.051 0.000 0.329 867 C C 0.286 175.248 174.990 -0.048 0.000 1.194 867 C CA -0.222 58.917 59.018 0.203 0.000 1.779 867 C CB 1.047 28.986 27.740 0.331 0.000 2.322 867 C HN 1.082 nan 8.230 nan 0.000 0.500 868 V N 0.019 119.812 119.914 -0.201 0.000 3.141 868 V HA 0.630 4.780 4.120 0.051 0.000 0.312 868 V C 0.406 176.050 176.094 -0.750 0.000 1.157 868 V CA -0.498 61.477 62.300 -0.540 0.000 1.041 868 V CB 1.702 33.156 31.823 -0.614 0.000 1.071 868 V HN 0.863 nan 8.190 nan 0.000 0.441 869 D N 0.518 120.314 120.400 -1.007 0.000 2.117 869 D HA 0.004 4.675 4.640 0.051 0.000 0.198 869 D C 0.850 176.867 176.300 -0.472 0.000 0.982 869 D CA 1.903 55.270 54.000 -1.056 0.000 0.828 869 D CB 0.063 40.403 40.800 -0.767 0.000 0.967 869 D HN 0.883 nan 8.370 nan 0.000 0.464 870 T N -1.458 112.879 114.554 -0.361 0.000 3.041 870 T HA 0.366 4.746 4.350 0.051 0.000 0.321 870 T C 0.060 174.684 174.700 -0.126 0.000 1.184 870 T CA -0.768 61.222 62.100 -0.184 0.000 1.050 870 T CB 1.618 70.409 68.868 -0.128 0.000 1.159 870 T HN -0.108 nan 8.240 nan 0.000 0.469 871 R N 1.480 121.981 120.500 0.000 0.000 2.189 871 R HA 0.009 4.380 4.340 0.051 0.000 0.218 871 R C 2.180 178.562 176.300 0.136 0.000 1.074 871 R CA 1.540 57.737 56.100 0.162 0.000 0.991 871 R CB 0.017 30.408 30.300 0.152 0.000 0.883 871 R HN 0.716 nan 8.270 nan 0.000 0.457 872 S N -0.528 115.199 115.700 0.044 0.000 2.524 872 S HA 0.024 4.525 4.470 0.051 0.000 0.216 872 S C 0.786 175.396 174.600 0.017 0.000 0.987 872 S CA 0.115 58.339 58.200 0.040 0.000 0.909 872 S CB 0.297 63.511 63.200 0.024 0.000 0.781 872 S HN 0.119 nan 8.310 nan 0.000 0.521 873 N N 2.022 120.706 118.700 -0.027 0.000 2.664 873 N HA 0.334 5.105 4.740 0.051 0.000 0.287 873 N C -3.293 172.139 175.510 -0.131 0.000 1.869 873 N CA -1.794 51.228 53.050 -0.047 0.000 0.832 873 N CB 0.984 39.450 38.487 -0.036 0.000 1.293 873 N HN 0.116 nan 8.380 nan 0.000 0.498 874 P HA 0.079 nan 4.420 nan 0.000 0.262 874 P C 0.271 177.306 177.300 -0.442 0.000 1.199 874 P CA 0.340 63.146 63.100 -0.491 0.000 0.763 874 P CB 1.047 32.316 31.700 -0.717 0.000 0.790 875 S N 1.931 117.332 115.700 -0.499 0.000 2.687 875 S HA 0.214 4.715 4.470 0.051 0.000 0.247 875 S C 0.148 174.478 174.600 -0.451 0.000 1.050 875 S CA -0.165 57.827 58.200 -0.347 0.000 1.063 875 S CB 0.183 63.238 63.200 -0.242 0.000 1.039 875 S HN 0.187 nan 8.310 nan 0.000 0.580 876 V N 2.157 121.682 119.914 -0.649 0.000 2.638 876 V HA 0.611 4.761 4.120 0.051 0.000 0.306 876 V C -1.619 174.075 176.094 -0.668 0.000 1.052 876 V CA -0.717 61.282 62.300 -0.501 0.000 0.885 876 V CB 1.481 33.049 31.823 -0.424 0.000 0.999 876 V HN 0.401 nan 8.190 nan 0.000 0.424 877 F N 2.943 122.770 119.950 -0.205 0.000 2.477 877 F HA 0.637 5.194 4.527 0.049 0.000 0.335 877 F C -0.050 175.637 175.800 -0.189 0.000 1.130 877 F CA -0.893 56.997 58.000 -0.183 0.000 0.948 877 F CB 2.093 41.024 39.000 -0.114 0.000 1.154 877 F HN 0.183 nan 8.300 nan 0.000 0.439 878 V N 5.450 125.267 119.914 -0.163 0.000 2.370 878 V HA 0.417 4.568 4.120 0.051 0.000 0.279 878 V C -0.081 175.823 176.094 -0.317 0.000 1.029 878 V CA -0.579 61.448 62.300 -0.455 0.000 0.870 878 V CB 1.235 32.614 31.823 -0.740 0.000 0.984 878 V HN 0.444 nan 8.190 nan 0.000 0.451 879 I N 4.816 125.199 120.570 -0.311 0.000 2.433 879 I HA 0.426 4.627 4.170 0.051 0.000 0.292 879 I C -0.087 175.867 176.117 -0.273 0.000 1.001 879 I CA -0.188 61.052 61.300 -0.100 0.000 1.119 879 I CB 1.665 39.748 38.000 0.138 0.000 1.289 879 I HN 0.539 nan 8.210 nan 0.000 0.438 880 F N 2.855 122.854 119.950 0.082 0.000 2.682 880 F HA 0.323 4.875 4.527 0.042 0.000 0.308 880 F C 0.703 176.546 175.800 0.072 0.000 1.093 880 F CA -0.090 57.948 58.000 0.063 0.000 1.244 880 F CB 0.616 39.650 39.000 0.055 0.000 1.052 880 F HN 0.389 nan 8.300 nan 0.000 0.573 881 Q N -0.044 119.892 119.800 0.226 0.000 2.331 881 Q HA 0.270 4.641 4.340 0.051 0.000 0.272 881 Q C 0.414 176.512 176.000 0.164 0.000 1.062 881 Q CA -0.609 55.301 55.803 0.178 0.000 0.806 881 Q CB 2.571 31.404 28.738 0.159 0.000 1.312 881 Q HN 0.071 nan 8.270 nan 0.000 0.431 882 K N 0.795 121.291 120.400 0.159 0.000 2.097 882 K HA -0.165 4.185 4.320 0.051 0.000 0.206 882 K C 0.982 177.698 176.600 0.193 0.000 1.049 882 K CA 1.709 58.100 56.287 0.173 0.000 0.933 882 K CB 0.174 32.766 32.500 0.153 0.000 0.717 882 K HN 0.632 nan 8.250 nan 0.000 0.442 883 D N 0.508 121.015 120.400 0.178 0.000 2.371 883 D HA -0.150 4.520 4.640 0.051 0.000 0.221 883 D C 1.092 177.520 176.300 0.214 0.000 0.986 883 D CA 0.804 54.926 54.000 0.203 0.000 0.899 883 D CB -0.173 40.727 40.800 0.168 0.000 0.902 883 D HN 0.214 nan 8.370 nan 0.000 0.530 884 Q N -0.171 119.738 119.800 0.180 0.000 2.444 884 Q HA 0.169 4.540 4.340 0.051 0.000 0.206 884 Q C -0.328 175.846 176.000 0.290 0.000 0.948 884 Q CA 0.140 56.033 55.803 0.151 0.000 0.946 884 Q CB 0.916 29.707 28.738 0.089 0.000 1.027 884 Q HN 0.168 nan 8.270 nan 0.000 0.513 885 V N 0.306 120.431 119.914 0.352 0.000 2.709 885 V HA 0.296 4.446 4.120 0.051 0.000 0.308 885 V C -1.451 174.740 176.094 0.162 0.000 1.062 885 V CA -1.053 61.356 62.300 0.183 0.000 0.901 885 V CB 1.666 33.545 31.823 0.093 0.000 1.003 885 V HN 0.022 nan 8.190 nan 0.000 0.425 886 Y N 6.372 126.444 120.300 -0.379 0.000 2.332 886 Y HA 0.606 5.185 4.550 0.048 0.000 0.326 886 Y C -2.777 172.984 175.900 -0.231 0.000 0.978 886 Y CA -2.880 54.958 58.100 -0.436 0.000 1.205 886 Y CB 2.557 40.435 38.460 -0.970 0.000 1.131 886 Y HN 0.471 nan 8.280 nan 0.000 0.462 887 P HA 0.079 nan 4.420 nan 0.000 0.267 887 P C -0.417 176.493 177.300 -0.650 0.000 1.209 887 P CA 0.439 63.341 63.100 -0.330 0.000 0.763 887 P CB 1.435 32.916 31.700 -0.365 0.000 0.816 888 Q N 3.051 122.638 119.800 -0.355 0.000 2.532 888 Q HA 0.196 4.566 4.340 0.051 0.000 0.247 888 Q C -0.698 174.925 176.000 -0.629 0.000 0.872 888 Q CA 1.116 56.591 55.803 -0.546 0.000 0.963 888 Q CB 0.446 28.872 28.738 -0.521 0.000 1.159 888 Q HN 0.413 nan 8.270 nan 0.000 0.598 889 Y N -1.146 119.143 120.300 -0.019 0.000 2.553 889 Y HA 0.660 5.241 4.550 0.052 0.000 0.347 889 Y C -1.033 174.774 175.900 -0.155 0.000 1.019 889 Y CA -1.395 56.667 58.100 -0.063 0.000 1.032 889 Y CB 2.180 40.611 38.460 -0.047 0.000 1.284 889 Y HN -0.298 nan 8.280 nan 0.000 0.466 890 V N 3.840 123.701 119.914 -0.088 0.000 2.531 890 V HA 0.494 4.644 4.120 0.051 0.000 0.301 890 V C -0.552 175.451 176.094 -0.152 0.000 1.034 890 V CA -0.823 61.280 62.300 -0.327 0.000 0.865 890 V CB 1.685 33.189 31.823 -0.531 0.000 0.995 890 V HN 0.563 nan 8.190 nan 0.000 0.424 891 I N 3.873 124.368 120.570 -0.125 0.000 2.378 891 I HA 0.454 4.654 4.170 0.051 0.000 0.291 891 I C -0.026 176.083 176.117 -0.014 0.000 0.992 891 I CA -0.492 60.725 61.300 -0.139 0.000 1.154 891 I CB 1.595 39.405 38.000 -0.317 0.000 1.315 891 I HN 0.519 nan 8.210 nan 0.000 0.448 892 E N 6.695 126.884 120.200 -0.018 0.000 2.197 892 E HA 0.423 4.803 4.350 0.051 0.000 0.281 892 E C -1.399 175.259 176.600 0.097 0.000 0.995 892 E CA -0.375 56.041 56.400 0.027 0.000 0.808 892 E CB 2.176 31.869 29.700 -0.012 0.000 1.093 892 E HN 0.528 nan 8.360 nan 0.000 0.394 893 Y N -1.474 118.811 120.300 -0.025 0.000 2.609 893 Y HA 0.653 5.233 4.550 0.050 0.000 0.336 893 Y C -0.647 175.333 175.900 0.132 0.000 1.129 893 Y CA -1.047 57.073 58.100 0.034 0.000 1.040 893 Y CB 1.334 39.816 38.460 0.037 0.000 1.310 893 Y HN 0.366 nan 8.280 nan 0.000 0.460 894 T N -1.750 112.977 114.554 0.288 0.000 2.883 894 T HA 0.460 4.841 4.350 0.051 0.000 0.296 894 T C -0.921 174.015 174.700 0.393 0.000 1.117 894 T CA -1.173 61.060 62.100 0.223 0.000 1.006 894 T CB 1.918 70.847 68.868 0.100 0.000 1.191 894 T HN 0.781 nan 8.240 nan 0.000 0.508 895 E N 0.660 121.013 120.200 0.255 0.000 2.415 895 E HA 0.355 4.736 4.350 0.051 0.000 0.262 895 E C -0.637 175.943 176.600 -0.033 0.000 1.038 895 E CA 0.120 56.524 56.400 0.006 0.000 0.921 895 E CB 0.488 30.160 29.700 -0.045 0.000 0.950 895 E HN 0.651 nan 8.360 nan 0.000 0.438 896 D N 0.000 120.305 120.400 -0.158 0.000 6.856 896 D HA 0.000 4.670 4.640 0.051 0.000 0.175 896 D CA 0.000 53.947 54.000 -0.088 0.000 0.868 896 D CB 0.000 40.786 40.800 -0.024 0.000 0.688 896 D HN 0.000 nan 8.370 nan 0.000 0.683