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 3iu6_1_A DATA FIRST_RESID 740 DATA SEQUENCE MNVTLLIQEL IHNLFVSVMS HQDDEGRXYS DSLAEIPAVD PNFPNKPPLT DATA SEQUENCE FDIIRKNVEN NRYRRLDLFQ EHMFEVLERA RRMNRTDSEI YEDAVELQQF DATA SEQUENCE FIKIRDELCK NGEILLSPAL SYTTKHLHND VEKERKEKLP KEI 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 740 M HA 0.000 nan 4.480 nan 0.000 0.227 740 M C 0.000 176.279 176.300 -0.035 0.000 1.140 740 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 740 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 741 N N 1.285 119.965 118.700 -0.033 0.000 2.422 741 N HA 0.601 5.341 4.740 -0.001 0.000 0.266 741 N C -0.850 174.637 175.510 -0.038 0.000 1.007 741 N CA -0.420 52.608 53.050 -0.035 0.000 0.941 741 N CB 1.874 40.345 38.487 -0.028 0.000 1.115 741 N HN 0.686 nan 8.380 nan 0.000 0.492 742 V N 2.037 121.923 119.914 -0.047 0.000 2.446 742 V HA 0.059 4.179 4.120 -0.001 0.000 0.276 742 V C 1.492 177.565 176.094 -0.034 0.000 1.030 742 V CA 0.374 62.647 62.300 -0.046 0.000 1.033 742 V CB 0.259 32.047 31.823 -0.059 0.000 0.993 742 V HN 0.868 nan 8.190 nan 0.000 0.477 743 T N 2.381 116.918 114.554 -0.028 0.000 3.040 743 T HA 0.428 4.778 4.350 -0.001 0.000 0.266 743 T C 0.002 174.690 174.700 -0.020 0.000 1.005 743 T CA -0.062 62.025 62.100 -0.022 0.000 0.906 743 T CB -0.037 68.820 68.868 -0.020 0.000 1.082 743 T HN 0.290 nan 8.240 nan 0.000 0.531 744 L N 1.228 122.438 121.223 -0.022 0.000 2.408 744 L HA 0.520 4.860 4.340 -0.001 0.000 0.268 744 L C 1.110 177.966 176.870 -0.022 0.000 0.986 744 L CA -1.039 53.789 54.840 -0.019 0.000 0.820 744 L CB 2.595 44.645 42.059 -0.015 0.000 1.303 744 L HN -0.040 nan 8.230 nan 0.000 0.411 745 L N 1.764 122.975 121.223 -0.020 0.000 2.051 745 L HA -0.247 4.092 4.340 -0.001 0.000 0.214 745 L C 2.137 178.991 176.870 -0.026 0.000 1.076 745 L CA 1.935 56.762 54.840 -0.022 0.000 0.758 745 L CB 0.021 42.069 42.059 -0.019 0.000 0.890 745 L HN 0.739 nan 8.230 nan 0.000 0.433 746 I N -0.164 120.391 120.570 -0.025 0.000 2.394 746 I HA -0.302 3.868 4.170 -0.001 0.000 0.251 746 I C 2.426 178.516 176.117 -0.044 0.000 1.136 746 I CA 1.479 62.760 61.300 -0.032 0.000 1.425 746 I CB -0.204 37.784 38.000 -0.019 0.000 1.079 746 I HN 0.397 nan 8.210 nan 0.000 0.425 747 Q N -0.277 119.503 119.800 -0.033 0.000 2.079 747 Q HA -0.234 4.106 4.340 -0.001 0.000 0.200 747 Q C 2.162 178.144 176.000 -0.031 0.000 0.974 747 Q CA 1.763 57.545 55.803 -0.034 0.000 0.840 747 Q CB -0.187 28.535 28.738 -0.026 0.000 0.898 747 Q HN 0.537 nan 8.270 nan 0.000 0.430 748 E N 0.652 120.835 120.200 -0.028 0.000 2.077 748 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 748 E C 1.942 178.543 176.600 0.003 0.000 0.989 748 E CA 0.764 57.157 56.400 -0.011 0.000 0.800 748 E CB -0.051 29.636 29.700 -0.023 0.000 0.746 748 E HN 0.277 nan 8.360 nan 0.000 0.452 749 L N 0.646 121.847 121.223 -0.035 0.000 2.017 749 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 749 L C 2.172 178.975 176.870 -0.111 0.000 1.073 749 L CA 1.228 56.032 54.840 -0.060 0.000 0.745 749 L CB -0.107 41.914 42.059 -0.064 0.000 0.894 749 L HN 0.161 nan 8.230 nan 0.000 0.432 750 I N -0.773 119.689 120.570 -0.181 0.000 2.226 750 I HA -0.354 3.816 4.170 -0.001 0.000 0.245 750 I C 2.620 178.540 176.117 -0.329 0.000 1.100 750 I CA 1.465 62.501 61.300 -0.439 0.000 1.374 750 I CB -0.702 36.946 38.000 -0.587 0.000 1.057 750 I HN 0.454 nan 8.210 nan 0.000 0.413 751 H N 1.308 120.260 119.070 -0.195 0.000 2.319 751 H HA -0.225 4.330 4.556 -0.001 0.000 0.299 751 H C 2.086 177.426 175.328 0.020 0.000 1.092 751 H CA 2.102 58.120 56.048 -0.049 0.000 1.302 751 H CB -0.187 29.560 29.762 -0.024 0.000 1.373 751 H HN 0.292 nan 8.280 nan 0.000 0.497 752 N N 1.037 119.771 118.700 0.057 0.000 2.104 752 N HA -0.151 4.588 4.740 -0.001 0.000 0.190 752 N C 2.291 177.773 175.510 -0.047 0.000 1.024 752 N CA 1.282 54.341 53.050 0.014 0.000 0.853 752 N CB -0.536 37.967 38.487 0.025 0.000 1.008 752 N HN 0.377 nan 8.380 nan 0.000 0.424 753 L N 0.065 121.246 121.223 -0.069 0.000 2.017 753 L HA -0.015 4.325 4.340 -0.001 0.000 0.208 753 L C 2.231 179.145 176.870 0.073 0.000 1.073 753 L CA 1.463 56.259 54.840 -0.074 0.000 0.745 753 L CB -1.288 40.695 42.059 -0.126 0.000 0.894 753 L HN 0.134 nan 8.230 nan 0.000 0.432 754 F N -0.614 119.340 119.950 0.007 0.000 2.069 754 F HA -0.211 4.315 4.527 -0.001 0.000 0.298 754 F C 2.254 178.053 175.800 -0.001 0.000 1.113 754 F CA 2.084 60.166 58.000 0.137 0.000 1.214 754 F CB -0.606 38.449 39.000 0.092 0.000 0.978 754 F HN -0.075 nan 8.300 nan 0.000 0.474 755 V N -0.689 119.152 119.914 -0.122 0.000 2.343 755 V HA -0.296 3.823 4.120 -0.001 0.000 0.247 755 V C 2.524 178.545 176.094 -0.121 0.000 1.051 755 V CA 2.054 64.235 62.300 -0.198 0.000 1.036 755 V CB -0.998 30.712 31.823 -0.188 0.000 0.654 755 V HN 0.351 nan 8.190 nan 0.000 0.451 756 S N -0.224 115.455 115.700 -0.036 0.000 2.359 756 S HA -0.178 4.292 4.470 -0.001 0.000 0.224 756 S C 2.011 176.734 174.600 0.206 0.000 1.035 756 S CA 1.641 59.895 58.200 0.089 0.000 1.018 756 S CB -0.229 63.008 63.200 0.062 0.000 0.876 756 S HN 0.382 nan 8.310 nan 0.000 0.448 757 V N 2.068 122.060 119.914 0.130 0.000 2.343 757 V HA -0.147 3.973 4.120 -0.001 0.000 0.247 757 V C 2.301 178.389 176.094 -0.010 0.000 1.051 757 V CA 1.352 63.770 62.300 0.197 0.000 1.036 757 V CB -0.512 31.424 31.823 0.188 0.000 0.654 757 V HN 0.463 nan 8.190 nan 0.000 0.451 758 M N -0.424 119.009 119.600 -0.278 0.000 2.374 758 M HA -0.042 4.437 4.480 -0.001 0.000 0.264 758 M C 2.024 178.228 176.300 -0.160 0.000 1.067 758 M CA 1.288 56.370 55.300 -0.364 0.000 1.103 758 M CB -1.016 31.209 32.600 -0.625 0.000 1.402 758 M HN 0.327 nan 8.290 nan 0.000 0.444 759 S N -1.378 114.275 115.700 -0.078 0.000 2.575 759 S HA 0.003 4.472 4.470 -0.001 0.000 0.215 759 S C 0.488 175.090 174.600 0.003 0.000 0.966 759 S CA -0.248 57.932 58.200 -0.033 0.000 0.911 759 S CB -0.455 62.736 63.200 -0.014 0.000 0.780 759 S HN 0.445 nan 8.310 nan 0.000 0.514 760 H N 2.964 121.973 119.070 -0.103 0.000 2.964 760 H HA 0.282 4.837 4.556 -0.001 0.000 0.328 760 H C 0.157 175.423 175.328 -0.103 0.000 1.030 760 H CA 0.662 56.579 56.048 -0.218 0.000 1.445 760 H CB 0.136 29.628 29.762 -0.449 0.000 1.449 760 H HN 0.229 nan 8.280 nan 0.000 0.581 761 Q N 3.002 122.522 119.800 -0.466 0.000 2.413 761 Q HA 0.236 4.576 4.340 -0.001 0.000 0.276 761 Q C -0.440 175.167 176.000 -0.654 0.000 1.099 761 Q CA -1.238 54.238 55.803 -0.545 0.000 0.814 761 Q CB 1.955 30.514 28.738 -0.298 0.000 1.379 761 Q HN 0.833 nan 8.270 nan 0.000 0.436 762 D N -0.330 119.594 120.400 -0.792 0.000 2.447 762 D HA -0.001 4.639 4.640 -0.001 0.000 0.265 762 D C 0.083 176.249 176.300 -0.224 0.000 1.250 762 D CA -0.185 53.540 54.000 -0.459 0.000 1.046 762 D CB 0.520 41.023 40.800 -0.495 0.000 1.095 762 D HN 0.352 nan 8.370 nan 0.000 0.555 763 D N -0.843 119.488 120.400 -0.115 0.000 2.310 763 D HA -0.091 4.548 4.640 -0.001 0.000 0.212 763 D C 0.779 177.031 176.300 -0.080 0.000 0.965 763 D CA 0.772 54.729 54.000 -0.072 0.000 0.879 763 D CB 0.148 40.929 40.800 -0.032 0.000 0.921 763 D HN 0.560 nan 8.370 nan 0.000 0.510 764 E N -0.456 119.681 120.200 -0.105 0.000 2.463 764 E HA 0.231 4.580 4.350 -0.001 0.000 0.193 764 E C 1.041 177.574 176.600 -0.112 0.000 1.041 764 E CA 0.041 56.385 56.400 -0.093 0.000 0.879 764 E CB 0.675 30.325 29.700 -0.083 0.000 0.997 764 E HN 0.172 nan 8.360 nan 0.000 0.478 765 G N 2.691 111.403 108.800 -0.148 0.000 2.136 765 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.242 765 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.242 765 G C 0.330 175.118 174.900 -0.186 0.000 0.989 765 G CA 0.552 45.562 45.100 -0.151 0.000 0.682 765 G HN 0.273 nan 8.290 nan 0.000 0.522 769 S N 0.310 116.080 115.700 0.116 0.000 2.447 769 S HA -0.138 4.332 4.470 -0.001 0.000 0.233 769 S C 1.194 175.863 174.600 0.114 0.000 1.006 769 S CA 1.646 59.896 58.200 0.084 0.000 0.957 769 S CB -0.204 62.931 63.200 -0.109 0.000 0.773 769 S HN 0.299 nan 8.310 nan 0.000 0.507 770 D N 2.501 122.937 120.400 0.059 0.000 2.149 770 D HA -0.097 4.543 4.640 -0.001 0.000 0.198 770 D C 2.301 178.648 176.300 0.078 0.000 0.990 770 D CA 1.732 55.765 54.000 0.054 0.000 0.839 770 D CB -0.544 40.261 40.800 0.008 0.000 0.948 770 D HN 0.693 nan 8.370 nan 0.000 0.460 771 S N -0.500 115.252 115.700 0.086 0.000 2.481 771 S HA -0.058 4.412 4.470 -0.001 0.000 0.231 771 S C 1.583 176.245 174.600 0.103 0.000 0.996 771 S CA 0.285 58.536 58.200 0.085 0.000 0.942 771 S CB -0.113 63.138 63.200 0.086 0.000 0.768 771 S HN 0.087 nan 8.310 nan 0.000 0.520 772 L N 1.028 122.342 121.223 0.152 0.000 2.611 772 L HA 0.498 4.838 4.340 -0.001 0.000 0.229 772 L C 2.300 179.257 176.870 0.146 0.000 1.137 772 L CA 0.549 55.483 54.840 0.157 0.000 0.901 772 L CB -0.459 41.764 42.059 0.273 0.000 1.098 772 L HN 0.383 nan 8.230 nan 0.000 0.456 773 A N 0.035 122.939 122.820 0.140 0.000 1.972 773 A HA -0.121 4.199 4.320 -0.001 0.000 0.219 773 A C 2.103 179.733 177.584 0.077 0.000 1.169 773 A CA 1.817 53.929 52.037 0.126 0.000 0.635 773 A CB -0.397 18.664 19.000 0.102 0.000 0.810 773 A HN 0.434 nan 8.150 nan 0.000 0.446 774 E N -0.347 119.886 120.200 0.055 0.000 2.465 774 E HA 0.442 4.792 4.350 -0.001 0.000 0.195 774 E C 0.303 176.914 176.600 0.018 0.000 1.028 774 E CA -0.411 56.010 56.400 0.035 0.000 0.899 774 E CB -0.338 29.382 29.700 0.033 0.000 1.032 774 E HN 0.442 nan 8.360 nan 0.000 0.468 775 I N 2.912 123.485 120.570 0.004 0.000 2.683 775 I HA 0.119 4.288 4.170 -0.001 0.000 0.286 775 I C -1.939 174.163 176.117 -0.026 0.000 1.175 775 I CA -2.757 58.529 61.300 -0.022 0.000 1.429 775 I CB 0.600 38.556 38.000 -0.073 0.000 1.371 775 I HN 0.120 nan 8.210 nan 0.000 0.569 776 P HA 0.109 nan 4.420 nan 0.000 0.271 776 P C 0.336 177.618 177.300 -0.029 0.000 1.216 776 P CA -0.336 62.756 63.100 -0.013 0.000 0.776 776 P CB 0.722 32.421 31.700 -0.002 0.000 0.881 777 A N 3.023 125.827 122.820 -0.026 0.000 2.070 777 A HA 0.029 4.348 4.320 -0.001 0.000 0.220 777 A C 0.881 178.446 177.584 -0.032 0.000 1.159 777 A CA 1.180 53.194 52.037 -0.038 0.000 0.656 777 A CB -0.314 18.671 19.000 -0.025 0.000 0.800 777 A HN 0.438 nan 8.150 nan 0.000 0.453 778 V N 0.896 120.803 119.914 -0.012 0.000 2.525 778 V HA 0.248 4.368 4.120 -0.001 0.000 0.299 778 V C -1.193 174.915 176.094 0.025 0.000 1.034 778 V CA -1.044 61.261 62.300 0.007 0.000 0.863 778 V CB 1.771 33.599 31.823 0.008 0.000 0.999 778 V HN 0.350 nan 8.190 nan 0.000 0.423 779 D N 7.370 127.806 120.400 0.059 0.000 2.343 779 D HA 0.229 4.869 4.640 -0.001 0.000 0.255 779 D C -1.387 174.955 176.300 0.071 0.000 1.187 779 D CA -1.907 52.149 54.000 0.094 0.000 0.875 779 D CB 2.131 43.054 40.800 0.204 0.000 1.136 779 D HN 0.213 nan 8.370 nan 0.000 0.469 780 P HA -0.105 nan 4.420 nan 0.000 0.221 780 P C 0.749 177.993 177.300 -0.093 0.000 1.145 780 P CA 0.678 63.763 63.100 -0.024 0.000 0.795 780 P CB 0.342 32.026 31.700 -0.027 0.000 0.775 781 N N -0.898 117.714 118.700 -0.146 0.000 2.459 781 N HA -0.052 4.688 4.740 -0.001 0.000 0.181 781 N C -0.021 174.980 175.510 -0.849 0.000 1.046 781 N CA 0.890 53.663 53.050 -0.461 0.000 0.904 781 N CB -0.156 38.031 38.487 -0.501 0.000 0.964 781 N HN 0.252 nan 8.380 nan 0.000 0.444 782 F N 0.108 120.049 119.950 -0.015 0.000 2.646 782 F HA 0.325 4.852 4.527 -0.000 0.000 0.336 782 F C -1.770 174.019 175.800 -0.018 0.000 1.437 782 F CA -1.677 56.313 58.000 -0.016 0.000 1.142 782 F CB 1.615 40.604 39.000 -0.019 0.000 1.530 782 F HN -0.142 nan 8.300 nan 0.000 0.591 783 P HA -0.046 nan 4.420 nan 0.000 0.233 783 P C 0.722 178.045 177.300 0.040 0.000 1.167 783 P CA 1.068 64.189 63.100 0.034 0.000 0.770 783 P CB 0.457 32.154 31.700 -0.005 0.000 0.837 784 N N -0.011 118.723 118.700 0.057 0.000 2.422 784 N HA 0.023 4.763 4.740 -0.001 0.000 0.181 784 N C 0.481 176.014 175.510 0.038 0.000 1.080 784 N CA 0.318 53.393 53.050 0.042 0.000 0.893 784 N CB 0.005 38.517 38.487 0.041 0.000 0.973 784 N HN 0.288 nan 8.380 nan 0.000 0.456 785 K N 2.086 122.516 120.400 0.051 0.000 2.451 785 K HA 0.133 4.453 4.320 -0.001 0.000 0.280 785 K C -2.263 174.337 176.600 -0.001 0.000 1.020 785 K CA -1.195 55.104 56.287 0.020 0.000 1.008 785 K CB 0.099 32.608 32.500 0.014 0.000 0.917 785 K HN -0.021 nan 8.250 nan 0.000 0.478 786 P HA -0.021 nan 4.420 nan 0.000 0.266 786 P C -2.403 174.867 177.300 -0.050 0.000 1.193 786 P CA -0.817 62.264 63.100 -0.032 0.000 0.770 786 P CB -0.206 31.467 31.700 -0.044 0.000 0.836 787 P HA 0.116 nan 4.420 nan 0.000 0.267 787 P C -0.954 176.300 177.300 -0.077 0.000 1.205 787 P CA 0.367 63.439 63.100 -0.047 0.000 0.765 787 P CB 0.353 32.036 31.700 -0.028 0.000 0.828 788 L N 3.556 124.725 121.223 -0.090 0.000 2.493 788 L HA 0.555 4.895 4.340 -0.001 0.000 0.265 788 L C -0.150 176.654 176.870 -0.109 0.000 0.954 788 L CA 0.093 54.862 54.840 -0.119 0.000 0.844 788 L CB 2.041 43.988 42.059 -0.187 0.000 1.302 788 L HN 0.651 nan 8.230 nan 0.000 0.405 789 T N -0.427 114.085 114.554 -0.069 0.000 2.841 789 T HA 0.457 4.807 4.350 -0.001 0.000 0.296 789 T C 0.828 175.555 174.700 0.046 0.000 1.166 789 T CA -0.501 61.547 62.100 -0.086 0.000 1.007 789 T CB 0.686 69.547 68.868 -0.012 0.000 1.253 789 T HN 0.132 nan 8.240 nan 0.000 0.511 790 F N 0.756 120.788 119.950 0.136 0.000 2.216 790 F HA 0.063 4.590 4.527 -0.000 0.000 0.300 790 F C 2.240 178.194 175.800 0.257 0.000 1.085 790 F CA 1.254 59.403 58.000 0.247 0.000 1.326 790 F CB -0.771 38.379 39.000 0.251 0.000 1.027 790 F HN 0.711 nan 8.300 nan 0.000 0.497 791 D N 0.088 120.690 120.400 0.337 0.000 2.183 791 D HA -0.109 4.530 4.640 -0.001 0.000 0.203 791 D C 2.213 178.615 176.300 0.171 0.000 0.969 791 D CA 0.863 55.007 54.000 0.241 0.000 0.842 791 D CB -0.135 40.767 40.800 0.168 0.000 0.957 791 D HN 0.250 nan 8.370 nan 0.000 0.484 792 I N 0.014 120.666 120.570 0.137 0.000 2.252 792 I HA -0.197 3.973 4.170 -0.001 0.000 0.245 792 I C 2.201 178.391 176.117 0.121 0.000 1.102 792 I CA 0.673 62.027 61.300 0.090 0.000 1.385 792 I CB -0.117 37.907 38.000 0.041 0.000 1.064 792 I HN 0.054 nan 8.210 nan 0.000 0.414 793 I N 0.306 120.990 120.570 0.190 0.000 2.252 793 I HA -0.281 3.889 4.170 -0.001 0.000 0.245 793 I C 2.767 178.884 176.117 0.001 0.000 1.102 793 I CA 1.137 62.586 61.300 0.248 0.000 1.385 793 I CB -0.429 37.777 38.000 0.344 0.000 1.064 793 I HN 0.185 nan 8.210 nan 0.000 0.414 794 R N 1.677 122.137 120.500 -0.066 0.000 2.083 794 R HA -0.214 4.125 4.340 -0.001 0.000 0.237 794 R C 2.266 178.547 176.300 -0.032 0.000 1.137 794 R CA 1.719 57.720 56.100 -0.165 0.000 0.951 794 R CB -0.073 30.354 30.300 0.212 0.000 0.851 794 R HN 0.287 nan 8.270 nan 0.000 0.434 795 K N -0.009 120.412 120.400 0.035 0.000 2.032 795 K HA -0.133 4.187 4.320 -0.001 0.000 0.209 795 K C 1.938 178.532 176.600 -0.010 0.000 1.048 795 K CA 1.710 58.013 56.287 0.026 0.000 0.927 795 K CB -0.222 32.297 32.500 0.031 0.000 0.712 795 K HN 0.259 nan 8.250 nan 0.000 0.441 796 N N 0.762 119.447 118.700 -0.025 0.000 2.084 796 N HA -0.131 4.608 4.740 -0.001 0.000 0.190 796 N C 1.964 177.429 175.510 -0.075 0.000 1.030 796 N CA 1.020 53.991 53.050 -0.132 0.000 0.849 796 N CB -0.580 37.721 38.487 -0.309 0.000 1.012 796 N HN -0.052 nan 8.380 nan 0.000 0.423 797 V N 2.137 122.075 119.914 0.040 0.000 2.255 797 V HA -0.182 3.938 4.120 -0.001 0.000 0.247 797 V C 2.145 178.267 176.094 0.048 0.000 1.051 797 V CA 1.590 63.910 62.300 0.033 0.000 1.018 797 V CB -0.373 31.317 31.823 -0.222 0.000 0.641 797 V HN 0.280 nan 8.190 nan 0.000 0.445 798 E N 0.062 120.292 120.200 0.049 0.000 2.268 798 E HA -0.089 4.261 4.350 -0.001 0.000 0.195 798 E C 1.447 178.059 176.600 0.020 0.000 0.995 798 E CA 0.579 57.025 56.400 0.076 0.000 0.836 798 E CB -0.314 29.442 29.700 0.093 0.000 0.763 798 E HN 0.628 nan 8.360 nan 0.000 0.491 799 N N 1.416 120.112 118.700 -0.007 0.000 2.251 799 N HA 0.008 4.748 4.740 -0.001 0.000 0.217 799 N C -0.351 175.132 175.510 -0.044 0.000 1.124 799 N CA -0.074 52.960 53.050 -0.027 0.000 0.843 799 N CB 0.354 38.821 38.487 -0.033 0.000 1.024 799 N HN 0.046 nan 8.380 nan 0.000 0.501 800 N N 1.083 119.762 118.700 -0.035 0.000 2.708 800 N HA -0.181 4.559 4.740 -0.001 0.000 0.249 800 N C 0.642 176.114 175.510 -0.063 0.000 1.097 800 N CA 0.416 53.444 53.050 -0.035 0.000 0.710 800 N CB -0.506 37.960 38.487 -0.034 0.000 1.032 800 N HN 0.352 nan 8.380 nan 0.000 0.551 801 R N -0.595 119.827 120.500 -0.131 0.000 2.240 801 R HA 0.047 4.386 4.340 -0.001 0.000 0.203 801 R C 0.088 176.229 176.300 -0.265 0.000 1.011 801 R CA 0.585 56.557 56.100 -0.214 0.000 1.007 801 R CB -0.050 30.068 30.300 -0.303 0.000 0.911 801 R HN 0.325 nan 8.270 nan 0.000 0.468 802 Y N 0.758 121.039 120.300 -0.031 0.000 2.404 802 Y HA 0.229 4.779 4.550 -0.001 0.000 0.344 802 Y C 1.280 177.152 175.900 -0.047 0.000 0.995 802 Y CA -0.227 57.853 58.100 -0.034 0.000 1.201 802 Y CB 0.854 39.291 38.460 -0.039 0.000 1.151 802 Y HN -0.223 nan 8.280 nan 0.000 0.517 803 R N 2.423 122.985 120.500 0.103 0.000 2.472 803 R HA 0.313 4.652 4.340 -0.001 0.000 0.279 803 R C -0.231 176.097 176.300 0.047 0.000 0.953 803 R CA -0.128 56.001 56.100 0.048 0.000 1.088 803 R CB 0.594 30.904 30.300 0.017 0.000 1.197 803 R HN 0.534 nan 8.270 nan 0.000 0.536 804 R N 0.276 120.822 120.500 0.077 0.000 2.604 804 R HA 0.155 4.495 4.340 -0.001 0.000 0.281 804 R C -0.006 176.330 176.300 0.061 0.000 1.020 804 R CA -0.612 55.519 56.100 0.051 0.000 0.899 804 R CB 1.744 32.066 30.300 0.037 0.000 1.205 804 R HN -0.095 nan 8.270 nan 0.000 0.450 805 L N 2.795 124.042 121.223 0.041 0.000 2.093 805 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 805 L C 1.709 178.604 176.870 0.043 0.000 1.085 805 L CA 2.266 57.147 54.840 0.068 0.000 0.755 805 L CB -0.337 41.750 42.059 0.047 0.000 0.904 805 L HN 0.775 nan 8.230 nan 0.000 0.435 806 D N -0.781 119.617 120.400 -0.003 0.000 2.117 806 D HA -0.268 4.371 4.640 -0.001 0.000 0.197 806 D C 2.112 178.342 176.300 -0.116 0.000 0.987 806 D CA 1.631 55.596 54.000 -0.059 0.000 0.829 806 D CB -0.849 39.925 40.800 -0.043 0.000 0.961 806 D HN 0.337 nan 8.370 nan 0.000 0.460 807 L N -0.735 120.437 121.223 -0.084 0.000 2.056 807 L HA 0.019 4.359 4.340 -0.001 0.000 0.207 807 L C 2.241 178.906 176.870 -0.341 0.000 1.078 807 L CA 1.305 56.041 54.840 -0.173 0.000 0.749 807 L CB -0.950 41.074 42.059 -0.058 0.000 0.901 807 L HN 0.051 nan 8.230 nan 0.000 0.433 808 F N 0.379 120.049 119.950 -0.466 0.000 2.095 808 F HA -0.280 4.247 4.527 -0.000 0.000 0.298 808 F C 2.649 178.212 175.800 -0.396 0.000 1.104 808 F CA 2.275 59.821 58.000 -0.756 0.000 1.232 808 F CB -0.631 37.954 39.000 -0.692 0.000 0.987 808 F HN 0.340 nan 8.300 nan 0.000 0.475 809 Q N 0.249 119.767 119.800 -0.469 0.000 2.084 809 Q HA -0.278 4.062 4.340 -0.001 0.000 0.202 809 Q C 2.377 177.872 176.000 -0.842 0.000 0.978 809 Q CA 2.028 57.363 55.803 -0.781 0.000 0.844 809 Q CB -0.494 27.893 28.738 -0.584 0.000 0.898 809 Q HN 0.702 nan 8.270 nan 0.000 0.426 810 E N -0.539 119.371 120.200 -0.483 0.000 2.058 810 E HA -0.266 4.083 4.350 -0.001 0.000 0.194 810 E C 1.748 178.290 176.600 -0.096 0.000 0.997 810 E CA 1.566 57.809 56.400 -0.263 0.000 0.801 810 E CB -0.167 29.445 29.700 -0.146 0.000 0.746 810 E HN 0.643 nan 8.360 nan 0.000 0.450 811 H N -0.912 118.022 119.070 -0.228 0.000 2.326 811 H HA -0.088 4.468 4.556 -0.001 0.000 0.301 811 H C 2.341 177.565 175.328 -0.173 0.000 1.081 811 H CA 1.032 56.998 56.048 -0.136 0.000 1.334 811 H CB 0.087 29.833 29.762 -0.026 0.000 1.385 811 H HN 0.235 nan 8.280 nan 0.000 0.504 812 M N 0.024 119.497 119.600 -0.211 0.000 2.117 812 M HA -0.160 4.320 4.480 -0.001 0.000 0.262 812 M C 1.896 178.184 176.300 -0.020 0.000 1.065 812 M CA 1.244 56.446 55.300 -0.162 0.000 1.114 812 M CB -0.715 31.555 32.600 -0.549 0.000 1.361 812 M HN 0.239 nan 8.290 nan 0.000 0.408 813 F N 1.048 120.769 119.950 -0.383 0.000 2.259 813 F HA -0.088 4.438 4.527 -0.001 0.000 0.298 813 F C 2.448 178.101 175.800 -0.244 0.000 1.088 813 F CA 0.633 58.429 58.000 -0.341 0.000 1.358 813 F CB -1.052 37.709 39.000 -0.399 0.000 1.040 813 F HN 0.210 nan 8.300 nan 0.000 0.505 814 E N 0.303 120.495 120.200 -0.014 0.000 2.038 814 E HA -0.162 4.187 4.350 -0.001 0.000 0.195 814 E C 2.554 179.080 176.600 -0.123 0.000 1.000 814 E CA 1.351 57.704 56.400 -0.079 0.000 0.803 814 E CB -0.746 28.909 29.700 -0.074 0.000 0.750 814 E HN 0.196 nan 8.360 nan 0.000 0.448 815 V N 1.590 121.414 119.914 -0.151 0.000 2.295 815 V HA -0.246 3.873 4.120 -0.001 0.000 0.246 815 V C 2.615 178.576 176.094 -0.223 0.000 1.049 815 V CA 1.495 63.634 62.300 -0.269 0.000 1.024 815 V CB -0.580 30.909 31.823 -0.556 0.000 0.648 815 V HN 0.177 nan 8.190 nan 0.000 0.447 816 L N -0.404 120.736 121.223 -0.138 0.000 2.056 816 L HA -0.177 4.163 4.340 -0.001 0.000 0.207 816 L C 2.573 179.343 176.870 -0.167 0.000 1.078 816 L CA 1.646 56.421 54.840 -0.109 0.000 0.749 816 L CB -0.580 41.429 42.059 -0.083 0.000 0.901 816 L HN 0.372 nan 8.230 nan 0.000 0.433 817 E N -0.433 119.658 120.200 -0.181 0.000 2.150 817 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 817 E C 2.242 178.763 176.600 -0.131 0.000 0.985 817 E CA 0.543 56.835 56.400 -0.180 0.000 0.814 817 E CB -0.020 29.563 29.700 -0.195 0.000 0.752 817 E HN 0.308 nan 8.360 nan 0.000 0.466 818 R N 0.828 121.255 120.500 -0.123 0.000 2.075 818 R HA -0.115 4.225 4.340 -0.001 0.000 0.232 818 R C 2.245 178.515 176.300 -0.050 0.000 1.126 818 R CA 1.288 57.339 56.100 -0.081 0.000 0.963 818 R CB -0.182 30.066 30.300 -0.086 0.000 0.858 818 R HN 0.133 nan 8.270 nan 0.000 0.435 819 A N 1.070 123.843 122.820 -0.077 0.000 1.933 819 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 819 A C 2.186 179.762 177.584 -0.012 0.000 1.175 819 A CA 1.418 53.429 52.037 -0.043 0.000 0.628 819 A CB -0.397 18.568 19.000 -0.058 0.000 0.814 819 A HN 0.359 nan 8.150 nan 0.000 0.444 820 R N -1.048 119.403 120.500 -0.082 0.000 2.066 820 R HA -0.022 4.318 4.340 -0.001 0.000 0.232 820 R C 2.538 178.943 176.300 0.176 0.000 1.131 820 R CA 1.338 57.400 56.100 -0.062 0.000 0.955 820 R CB -0.283 29.860 30.300 -0.261 0.000 0.851 820 R HN 0.425 nan 8.270 nan 0.000 0.432 821 R N 0.242 120.787 120.500 0.074 0.000 2.081 821 R HA -0.048 4.291 4.340 -0.001 0.000 0.235 821 R C 2.045 178.409 176.300 0.107 0.000 1.131 821 R CA 1.486 57.642 56.100 0.093 0.000 0.960 821 R CB -0.088 30.246 30.300 0.056 0.000 0.856 821 R HN 0.238 nan 8.270 nan 0.000 0.436 822 M N 0.099 119.753 119.600 0.089 0.000 2.618 822 M HA 0.020 4.500 4.480 -0.001 0.000 0.240 822 M C -0.123 176.224 176.300 0.077 0.000 1.123 822 M CA 0.514 55.859 55.300 0.076 0.000 1.060 822 M CB 0.175 32.809 32.600 0.057 0.000 1.535 822 M HN 0.023 nan 8.290 nan 0.000 0.507 823 N N 0.318 119.089 118.700 0.118 0.000 2.312 823 N HA 0.387 5.126 4.740 -0.001 0.000 0.296 823 N C -0.817 174.741 175.510 0.081 0.000 1.193 823 N CA -0.639 52.479 53.050 0.114 0.000 0.773 823 N CB 1.680 40.258 38.487 0.150 0.000 1.435 823 N HN 0.079 nan 8.380 nan 0.000 0.484 824 R N -0.117 120.387 120.500 0.007 0.000 2.594 824 R HA 0.094 4.433 4.340 -0.001 0.000 0.272 824 R C 1.551 177.692 176.300 -0.266 0.000 1.074 824 R CA -0.034 56.003 56.100 -0.105 0.000 1.105 824 R CB 0.371 30.632 30.300 -0.066 0.000 1.008 824 R HN 0.687 nan 8.270 nan 0.000 0.472 825 T N -2.126 112.119 114.554 -0.515 0.000 2.897 825 T HA -0.155 4.195 4.350 -0.001 0.000 0.271 825 T C 0.969 175.502 174.700 -0.278 0.000 1.084 825 T CA 1.507 63.134 62.100 -0.788 0.000 1.123 825 T CB -0.217 68.269 68.868 -0.637 0.000 0.865 825 T HN 0.720 nan 8.240 nan 0.000 0.496 826 D N 1.680 121.995 120.400 -0.142 0.000 2.339 826 D HA 0.098 4.738 4.640 -0.001 0.000 0.217 826 D C 0.844 177.149 176.300 0.009 0.000 1.050 826 D CA -0.043 53.930 54.000 -0.045 0.000 0.856 826 D CB -0.390 40.386 40.800 -0.040 0.000 0.922 826 D HN 0.579 nan 8.370 nan 0.000 0.518 827 S N -0.679 115.040 115.700 0.032 0.000 2.610 827 S HA 0.162 4.631 4.470 -0.001 0.000 0.273 827 S C 1.130 175.798 174.600 0.113 0.000 1.274 827 S CA -0.733 57.510 58.200 0.071 0.000 1.023 827 S CB 2.399 65.646 63.200 0.078 0.000 0.962 827 S HN 0.144 nan 8.310 nan 0.000 0.523 828 E N 1.568 121.822 120.200 0.091 0.000 2.070 828 E HA -0.202 4.148 4.350 -0.001 0.000 0.197 828 E C 1.531 178.202 176.600 0.119 0.000 1.004 828 E CA 1.674 58.134 56.400 0.100 0.000 0.805 828 E CB -0.296 29.448 29.700 0.074 0.000 0.744 828 E HN 0.842 nan 8.360 nan 0.000 0.451 829 I N 0.089 120.726 120.570 0.112 0.000 2.163 829 I HA -0.285 3.884 4.170 -0.001 0.000 0.243 829 I C 2.391 178.572 176.117 0.106 0.000 1.085 829 I CA 1.423 62.786 61.300 0.105 0.000 1.347 829 I CB -0.416 37.636 38.000 0.087 0.000 1.044 829 I HN 0.262 nan 8.210 nan 0.000 0.408 830 Y N 1.832 122.148 120.300 0.027 0.000 2.114 830 Y HA -0.278 4.272 4.550 -0.000 0.000 0.284 830 Y C 2.617 178.524 175.900 0.012 0.000 1.143 830 Y CA 1.737 59.845 58.100 0.013 0.000 1.135 830 Y CB -0.033 38.431 38.460 0.006 0.000 0.980 830 Y HN 0.103 nan 8.280 nan 0.000 0.499 831 E N 0.127 120.455 120.200 0.213 0.000 2.072 831 E HA -0.190 4.160 4.350 -0.001 0.000 0.191 831 E C 1.772 178.375 176.600 0.005 0.000 0.985 831 E CA 1.417 57.892 56.400 0.124 0.000 0.801 831 E CB -0.378 29.415 29.700 0.155 0.000 0.750 831 E HN 0.597 nan 8.360 nan 0.000 0.452 832 D N 0.830 121.262 120.400 0.054 0.000 2.144 832 D HA -0.119 4.520 4.640 -0.001 0.000 0.199 832 D C 1.838 178.119 176.300 -0.032 0.000 0.984 832 D CA 1.427 55.460 54.000 0.055 0.000 0.834 832 D CB -0.258 40.659 40.800 0.195 0.000 0.955 832 D HN 0.162 nan 8.370 nan 0.000 0.465 833 A N 0.473 123.259 122.820 -0.057 0.000 1.873 833 A HA -0.123 4.197 4.320 -0.001 0.000 0.215 833 A C 2.515 180.001 177.584 -0.163 0.000 1.186 833 A CA 1.176 53.157 52.037 -0.092 0.000 0.616 833 A CB -0.748 18.158 19.000 -0.157 0.000 0.823 833 A HN 0.143 nan 8.150 nan 0.000 0.442 834 V N 0.213 119.974 119.914 -0.256 0.000 2.343 834 V HA -0.254 3.866 4.120 -0.001 0.000 0.247 834 V C 2.629 178.650 176.094 -0.123 0.000 1.051 834 V CA 2.487 64.657 62.300 -0.217 0.000 1.036 834 V CB -0.723 30.969 31.823 -0.219 0.000 0.654 834 V HN 0.755 nan 8.190 nan 0.000 0.451 835 E N 0.596 120.702 120.200 -0.156 0.000 2.051 835 E HA -0.197 4.152 4.350 -0.001 0.000 0.192 835 E C 2.030 178.580 176.600 -0.084 0.000 0.991 835 E CA 1.575 57.856 56.400 -0.199 0.000 0.799 835 E CB -0.468 28.898 29.700 -0.557 0.000 0.748 835 E HN 0.548 nan 8.360 nan 0.000 0.449 836 L N 0.208 121.393 121.223 -0.063 0.000 2.042 836 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 836 L C 2.877 179.855 176.870 0.180 0.000 1.076 836 L CA 1.775 56.683 54.840 0.114 0.000 0.749 836 L CB -0.460 41.677 42.059 0.130 0.000 0.893 836 L HN 0.300 nan 8.230 nan 0.000 0.432 837 Q N -0.380 119.461 119.800 0.067 0.000 2.079 837 Q HA -0.243 4.097 4.340 -0.001 0.000 0.200 837 Q C 2.295 178.379 176.000 0.140 0.000 0.974 837 Q CA 1.517 57.343 55.803 0.038 0.000 0.840 837 Q CB 0.067 28.679 28.738 -0.210 0.000 0.898 837 Q HN 0.529 nan 8.270 nan 0.000 0.430 838 Q N -0.739 119.119 119.800 0.096 0.000 2.084 838 Q HA -0.185 4.155 4.340 -0.001 0.000 0.202 838 Q C 1.820 177.916 176.000 0.159 0.000 0.978 838 Q CA 1.426 57.300 55.803 0.118 0.000 0.844 838 Q CB -0.169 28.617 28.738 0.081 0.000 0.898 838 Q HN 0.344 nan 8.270 nan 0.000 0.426 839 F N 0.444 120.389 119.950 -0.009 0.000 2.146 839 F HA -0.184 4.342 4.527 -0.001 0.000 0.298 839 F C 1.889 177.688 175.800 -0.002 0.000 1.096 839 F CA 0.975 58.906 58.000 -0.115 0.000 1.275 839 F CB -0.376 38.382 39.000 -0.404 0.000 1.008 839 F HN 0.026 nan 8.300 nan 0.000 0.480 840 F N 0.798 120.748 119.950 -0.000 0.000 2.065 840 F HA -0.293 4.235 4.527 0.000 0.000 0.298 840 F C 2.170 177.955 175.800 -0.026 0.000 1.112 840 F CA 2.256 60.255 58.000 -0.001 0.000 1.212 840 F CB -0.541 38.561 39.000 0.170 0.000 0.975 840 F HN -0.037 nan 8.300 nan 0.000 0.476 841 I N 0.331 121.119 120.570 0.364 0.000 2.179 841 I HA -0.337 3.833 4.170 -0.001 0.000 0.242 841 I C 2.541 178.646 176.117 -0.020 0.000 1.088 841 I CA 1.792 63.234 61.300 0.238 0.000 1.357 841 I CB -0.656 37.518 38.000 0.289 0.000 1.051 841 I HN 0.177 nan 8.210 nan 0.000 0.409 842 K N 1.259 121.594 120.400 -0.109 0.000 2.009 842 K HA -0.212 4.107 4.320 -0.001 0.000 0.210 842 K C 2.125 178.548 176.600 -0.295 0.000 1.049 842 K CA 1.645 57.820 56.287 -0.187 0.000 0.929 842 K CB 0.040 32.422 32.500 -0.197 0.000 0.714 842 K HN 0.150 nan 8.250 nan 0.000 0.440 843 I N 1.370 121.637 120.570 -0.506 0.000 2.353 843 I HA -0.188 3.982 4.170 -0.001 0.000 0.248 843 I C 2.589 178.499 176.117 -0.345 0.000 1.119 843 I CA 1.093 62.102 61.300 -0.485 0.000 1.417 843 I CB -1.267 36.318 38.000 -0.692 0.000 1.078 843 I HN 0.342 nan 8.210 nan 0.000 0.421 844 R N 1.237 121.504 120.500 -0.388 0.000 2.094 844 R HA -0.237 4.103 4.340 -0.001 0.000 0.239 844 R C 1.816 178.022 176.300 -0.157 0.000 1.137 844 R CA 2.326 58.247 56.100 -0.300 0.000 0.943 844 R CB -0.152 29.968 30.300 -0.299 0.000 0.850 844 R HN 0.284 nan 8.270 nan 0.000 0.433 845 D N 0.160 120.489 120.400 -0.117 0.000 2.117 845 D HA -0.136 4.503 4.640 -0.001 0.000 0.197 845 D C 1.861 178.116 176.300 -0.076 0.000 0.987 845 D CA 1.274 55.233 54.000 -0.068 0.000 0.829 845 D CB -0.209 40.565 40.800 -0.043 0.000 0.961 845 D HN 0.448 nan 8.370 nan 0.000 0.460 846 E N 0.184 120.322 120.200 -0.104 0.000 2.051 846 E HA -0.109 4.240 4.350 -0.001 0.000 0.192 846 E C 2.360 178.911 176.600 -0.081 0.000 0.991 846 E CA 0.515 56.861 56.400 -0.090 0.000 0.799 846 E CB -0.088 29.547 29.700 -0.109 0.000 0.748 846 E HN 0.264 nan 8.360 nan 0.000 0.449 847 L N 0.311 121.473 121.223 -0.102 0.000 2.093 847 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 847 L C 2.614 179.446 176.870 -0.063 0.000 1.085 847 L CA 0.644 55.434 54.840 -0.084 0.000 0.755 847 L CB -0.319 41.677 42.059 -0.105 0.000 0.904 847 L HN 0.301 nan 8.230 nan 0.000 0.435 848 C N -0.327 118.935 119.300 -0.063 0.000 2.446 848 C HA -0.158 4.302 4.460 -0.001 0.000 0.277 848 C C 2.895 177.866 174.990 -0.032 0.000 1.275 848 C CA 0.712 59.705 59.018 -0.042 0.000 1.727 848 C CB -0.591 27.128 27.740 -0.034 0.000 2.010 848 C HN 0.456 nan 8.230 nan 0.000 0.486 849 K N 1.082 121.461 120.400 -0.034 0.000 2.032 849 K HA -0.184 4.135 4.320 -0.001 0.000 0.209 849 K C 1.711 178.296 176.600 -0.025 0.000 1.048 849 K CA 1.884 58.155 56.287 -0.027 0.000 0.927 849 K CB -0.247 32.236 32.500 -0.028 0.000 0.712 849 K HN 0.394 nan 8.250 nan 0.000 0.441 850 N N 0.022 118.704 118.700 -0.030 0.000 2.166 850 N HA -0.108 4.632 4.740 -0.001 0.000 0.186 850 N C 1.588 177.085 175.510 -0.022 0.000 1.019 850 N CA 1.503 54.538 53.050 -0.026 0.000 0.856 850 N CB -0.453 38.016 38.487 -0.029 0.000 0.993 850 N HN 0.404 nan 8.380 nan 0.000 0.426 851 G N -0.301 108.484 108.800 -0.025 0.000 3.042 851 G HA2 0.020 3.979 3.960 -0.001 0.000 0.212 851 G HA3 0.020 3.979 3.960 -0.001 0.000 0.212 851 G C -0.101 174.788 174.900 -0.018 0.000 1.166 851 G CA -0.177 44.910 45.100 -0.022 0.000 0.767 851 G HN 0.278 nan 8.290 nan 0.000 0.546 852 E N -0.571 119.619 120.200 -0.016 0.000 2.476 852 E HA -0.165 4.185 4.350 -0.001 0.000 0.251 852 E C -0.370 176.223 176.600 -0.011 0.000 1.130 852 E CA -0.029 56.364 56.400 -0.013 0.000 0.736 852 E CB -0.899 28.794 29.700 -0.010 0.000 1.298 852 E HN 0.231 nan 8.360 nan 0.000 0.400 853 I N 1.380 121.942 120.570 -0.013 0.000 2.291 853 I HA 0.085 4.255 4.170 -0.001 0.000 0.292 853 I C 1.294 177.408 176.117 -0.006 0.000 1.064 853 I CA 0.305 61.599 61.300 -0.010 0.000 1.269 853 I CB 0.516 38.508 38.000 -0.014 0.000 1.418 853 I HN 0.230 nan 8.210 nan 0.000 0.485 854 L N 4.818 126.040 121.223 -0.002 0.000 2.624 854 L HA 0.207 4.547 4.340 -0.001 0.000 0.222 854 L C 1.839 178.714 176.870 0.007 0.000 1.046 854 L CA 0.331 55.172 54.840 0.002 0.000 0.872 854 L CB 0.134 42.194 42.059 0.002 0.000 1.190 854 L HN 0.441 nan 8.230 nan 0.000 0.487 855 L N -0.196 121.031 121.223 0.006 0.000 2.395 855 L HA 0.035 4.374 4.340 -0.001 0.000 0.218 855 L C 1.380 178.257 176.870 0.011 0.000 1.130 855 L CA 0.056 54.901 54.840 0.009 0.000 0.826 855 L CB 0.045 42.108 42.059 0.006 0.000 0.941 855 L HN 0.120 nan 8.230 nan 0.000 0.451 856 S N 0.386 116.093 115.700 0.012 0.000 2.544 856 S HA 0.044 4.514 4.470 -0.001 0.000 0.290 856 S C -1.277 173.335 174.600 0.019 0.000 1.276 856 S CA -1.173 57.035 58.200 0.013 0.000 1.075 856 S CB 0.829 64.037 63.200 0.013 0.000 0.849 856 S HN -0.015 nan 8.310 nan 0.000 0.494 857 P HA -0.060 nan 4.420 nan 0.000 0.221 857 P C 1.263 178.578 177.300 0.025 0.000 1.145 857 P CA 1.236 64.346 63.100 0.017 0.000 0.795 857 P CB -0.047 31.657 31.700 0.005 0.000 0.775 858 A N -0.258 122.573 122.820 0.018 0.000 1.986 858 A HA -0.176 4.143 4.320 -0.001 0.000 0.220 858 A C 2.004 179.641 177.584 0.088 0.000 1.171 858 A CA 1.368 53.420 52.037 0.025 0.000 0.640 858 A CB -1.615 17.394 19.000 0.015 0.000 0.811 858 A HN 0.195 nan 8.150 nan 0.000 0.451 859 L N 0.706 121.975 121.223 0.077 0.000 2.551 859 L HA -0.087 4.253 4.340 -0.001 0.000 0.228 859 L C 2.585 179.525 176.870 0.116 0.000 1.153 859 L CA 0.912 55.808 54.840 0.094 0.000 0.851 859 L CB -0.413 41.680 42.059 0.057 0.000 0.959 859 L HN 0.590 nan 8.230 nan 0.000 0.451 860 S N -1.141 114.625 115.700 0.111 0.000 2.447 860 S HA -0.202 4.268 4.470 -0.001 0.000 0.233 860 S C 0.746 175.431 174.600 0.141 0.000 1.006 860 S CA 0.281 58.545 58.200 0.108 0.000 0.957 860 S CB -0.399 62.839 63.200 0.063 0.000 0.773 860 S HN 0.419 nan 8.310 nan 0.000 0.507 861 Y N 3.857 124.195 120.300 0.063 0.000 2.454 861 Y HA 0.416 4.965 4.550 -0.001 0.000 0.345 861 Y C 0.586 176.644 175.900 0.262 0.000 0.970 861 Y CA -0.584 57.580 58.100 0.107 0.000 1.204 861 Y CB 0.457 39.002 38.460 0.142 0.000 1.122 861 Y HN 0.303 nan 8.280 nan 0.000 0.514 862 T N -0.010 114.624 114.554 0.134 0.000 2.912 862 T HA 0.174 4.523 4.350 -0.001 0.000 0.280 862 T C 1.218 175.867 174.700 -0.085 0.000 0.989 862 T CA -0.318 61.814 62.100 0.054 0.000 0.995 862 T CB 1.476 70.351 68.868 0.011 0.000 1.077 862 T HN 0.559 nan 8.240 nan 0.000 0.531 863 T N 0.502 115.038 114.554 -0.029 0.000 2.737 863 T HA -0.132 4.218 4.350 -0.001 0.000 0.269 863 T C 2.174 176.834 174.700 -0.068 0.000 1.040 863 T CA 1.543 63.627 62.100 -0.026 0.000 1.142 863 T CB -0.358 68.502 68.868 -0.013 0.000 0.861 863 T HN 0.520 nan 8.240 nan 0.000 0.456 864 K N 0.063 120.382 120.400 -0.136 0.000 2.057 864 K HA -0.078 4.241 4.320 -0.001 0.000 0.207 864 K C 2.149 178.644 176.600 -0.175 0.000 1.049 864 K CA 1.258 57.450 56.287 -0.160 0.000 0.931 864 K CB -0.661 31.697 32.500 -0.236 0.000 0.714 864 K HN 0.724 nan 8.250 nan 0.000 0.440 865 H N -0.291 118.639 119.070 -0.234 0.000 2.353 865 H HA -0.042 4.513 4.556 -0.001 0.000 0.300 865 H C 2.047 177.182 175.328 -0.322 0.000 1.090 865 H CA 1.764 57.604 56.048 -0.348 0.000 1.327 865 H CB -0.184 29.150 29.762 -0.713 0.000 1.383 865 H HN 0.075 nan 8.280 nan 0.000 0.508 866 L N 0.245 121.312 121.223 -0.259 0.000 2.017 866 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 866 L C 2.435 179.321 176.870 0.026 0.000 1.073 866 L CA 1.882 56.707 54.840 -0.024 0.000 0.745 866 L CB -0.827 41.258 42.059 0.044 0.000 0.894 866 L HN 0.437 nan 8.230 nan 0.000 0.432 867 H N -0.448 118.592 119.070 -0.050 0.000 2.319 867 H HA -0.184 4.372 4.556 -0.001 0.000 0.299 867 H C 1.824 177.144 175.328 -0.014 0.000 1.092 867 H CA 2.070 58.102 56.048 -0.027 0.000 1.302 867 H CB 0.095 29.834 29.762 -0.039 0.000 1.373 867 H HN 0.425 nan 8.280 nan 0.000 0.497 868 N N 0.907 119.598 118.700 -0.015 0.000 2.084 868 N HA -0.126 4.613 4.740 -0.001 0.000 0.190 868 N C 1.595 177.069 175.510 -0.059 0.000 1.030 868 N CA 1.385 54.405 53.050 -0.050 0.000 0.849 868 N CB -0.508 37.996 38.487 0.030 0.000 1.012 868 N HN 0.471 nan 8.380 nan 0.000 0.423 869 D N 0.159 120.557 120.400 -0.003 0.000 2.117 869 D HA -0.043 4.596 4.640 -0.001 0.000 0.198 869 D C 2.085 178.380 176.300 -0.009 0.000 0.982 869 D CA 0.440 54.455 54.000 0.024 0.000 0.828 869 D CB -0.234 40.624 40.800 0.097 0.000 0.967 869 D HN 0.010 nan 8.370 nan 0.000 0.464 870 V N 1.416 121.308 119.914 -0.037 0.000 2.358 870 V HA -0.162 3.958 4.120 -0.001 0.000 0.246 870 V C 2.404 178.478 176.094 -0.033 0.000 1.047 870 V CA 1.355 63.642 62.300 -0.020 0.000 1.035 870 V CB -0.295 31.510 31.823 -0.031 0.000 0.658 870 V HN 0.098 nan 8.190 nan 0.000 0.452 871 E N 0.324 120.432 120.200 -0.152 0.000 2.085 871 E HA -0.257 4.093 4.350 -0.001 0.000 0.194 871 E C 2.213 178.770 176.600 -0.073 0.000 0.994 871 E CA 1.533 57.838 56.400 -0.158 0.000 0.801 871 E CB -0.254 29.253 29.700 -0.320 0.000 0.743 871 E HN 0.614 nan 8.360 nan 0.000 0.453 872 K N 1.003 121.370 120.400 -0.055 0.000 2.026 872 K HA -0.197 4.122 4.320 -0.001 0.000 0.208 872 K C 2.138 178.736 176.600 -0.003 0.000 1.048 872 K CA 1.682 57.956 56.287 -0.020 0.000 0.929 872 K CB -0.077 32.419 32.500 -0.007 0.000 0.713 872 K HN 0.033 nan 8.250 nan 0.000 0.439 873 E N 0.487 120.697 120.200 0.017 0.000 2.077 873 E HA -0.224 4.126 4.350 -0.001 0.000 0.193 873 E C 2.070 178.684 176.600 0.023 0.000 0.989 873 E CA 1.173 57.600 56.400 0.044 0.000 0.800 873 E CB 0.078 29.838 29.700 0.100 0.000 0.746 873 E HN 0.284 nan 8.360 nan 0.000 0.452 874 R N 0.370 120.882 120.500 0.020 0.000 2.083 874 R HA -0.150 4.189 4.340 -0.001 0.000 0.237 874 R C 2.523 178.791 176.300 -0.053 0.000 1.137 874 R CA 1.868 57.940 56.100 -0.047 0.000 0.951 874 R CB -0.180 30.103 30.300 -0.028 0.000 0.851 874 R HN 0.117 nan 8.270 nan 0.000 0.434 875 K N 0.613 120.994 120.400 -0.032 0.000 2.057 875 K HA -0.170 4.150 4.320 -0.001 0.000 0.207 875 K C 2.059 178.644 176.600 -0.024 0.000 1.049 875 K CA 1.539 57.809 56.287 -0.028 0.000 0.931 875 K CB -0.056 32.431 32.500 -0.020 0.000 0.714 875 K HN 0.270 nan 8.250 nan 0.000 0.440 876 E N 0.815 121.005 120.200 -0.017 0.000 2.085 876 E HA -0.186 4.163 4.350 -0.001 0.000 0.194 876 E C 1.899 178.486 176.600 -0.021 0.000 0.994 876 E CA 1.284 57.678 56.400 -0.011 0.000 0.801 876 E CB 0.072 29.773 29.700 0.002 0.000 0.743 876 E HN 0.202 nan 8.360 nan 0.000 0.453 877 K N 0.282 120.660 120.400 -0.037 0.000 2.217 877 K HA -0.099 4.221 4.320 -0.001 0.000 0.202 877 K C 2.094 178.655 176.600 -0.065 0.000 1.051 877 K CA 0.254 56.506 56.287 -0.058 0.000 0.952 877 K CB -0.037 32.398 32.500 -0.108 0.000 0.736 877 K HN 0.006 nan 8.250 nan 0.000 0.453 878 L N 1.727 122.912 121.223 -0.063 0.000 1.990 878 L HA -0.162 4.178 4.340 -0.001 0.000 0.213 878 L C -1.192 175.653 176.870 -0.042 0.000 1.072 878 L CA 2.026 56.831 54.840 -0.059 0.000 0.755 878 L CB -0.918 41.113 42.059 -0.048 0.000 0.889 878 L HN 0.066 nan 8.230 nan 0.000 0.432 879 P HA -0.169 nan 4.420 nan 0.000 0.218 879 P C 1.125 178.411 177.300 -0.023 0.000 1.149 879 P CA 1.540 64.626 63.100 -0.023 0.000 0.817 879 P CB -0.108 31.581 31.700 -0.017 0.000 0.785 880 K N -0.198 120.187 120.400 -0.026 0.000 2.362 880 K HA -0.083 4.236 4.320 -0.001 0.000 0.200 880 K C 1.399 177.982 176.600 -0.028 0.000 1.046 880 K CA 0.917 57.190 56.287 -0.023 0.000 0.952 880 K CB -0.180 32.307 32.500 -0.022 0.000 0.753 880 K HN 0.341 nan 8.250 nan 0.000 0.466 881 E N 0.489 120.667 120.200 -0.037 0.000 2.474 881 E HA 0.123 4.473 4.350 -0.001 0.000 0.195 881 E C 0.343 176.924 176.600 -0.032 0.000 1.039 881 E CA -0.219 56.156 56.400 -0.040 0.000 0.881 881 E CB 0.291 29.954 29.700 -0.062 0.000 0.970 881 E HN 0.211 nan 8.360 nan 0.000 0.486 882 I N 0.000 120.554 120.570 -0.026 0.000 2.984 882 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 882 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 882 I CB 0.000 37.989 38.000 -0.017 0.000 1.214 882 I HN 0.000 nan 8.210 nan 0.000 0.494