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 2wac_1_B DATA FIRST_RESID 699 DATA SEQUENCE MVNYENVIVT EITETLTFFA QSVESGSKLE SLMSKLHADF QSNPPIAGSY DATA SEQUENCE TPKRGDLVAA QFTLDNQWYR AKVERVQGSN ATVLYIDYGN KETLPTNRLA DATA SEQUENCE ALPPAFSSEK PYATEYALAL VALPTDNEDK EEALRAFSED VLNHKVQLNV DATA SEQUENCE ELKVTGSPNL ATLRDPTTKV DFGKQLVAEG LVLAEQRGER KLKELVDQYK DATA SEQUENCE AAQEAARVAH LAIWK 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 699 M HA 0.000 nan 4.480 nan 0.000 0.227 699 M C 0.000 176.247 176.300 -0.089 0.000 1.140 699 M CA 0.000 55.272 55.300 -0.048 0.000 0.988 699 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 700 V N -0.770 119.074 119.914 -0.116 0.000 2.735 700 V HA 0.823 4.941 4.120 -0.004 0.000 0.310 700 V C -1.134 174.814 176.094 -0.243 0.000 1.061 700 V CA -0.565 61.582 62.300 -0.255 0.000 0.913 700 V CB 1.969 33.578 31.823 -0.357 0.000 1.005 700 V HN 0.320 nan 8.190 nan 0.000 0.428 701 N N 2.243 120.745 118.700 -0.329 0.000 2.675 701 N HA 0.399 5.137 4.740 -0.004 0.000 0.254 701 N C -1.596 173.789 175.510 -0.208 0.000 1.224 701 N CA -0.418 52.518 53.050 -0.189 0.000 0.777 701 N CB 0.672 39.107 38.487 -0.086 0.000 1.256 701 N HN 0.733 nan 8.380 nan 0.000 0.531 702 Y N 1.052 121.362 120.300 0.016 0.000 2.537 702 Y HA 0.193 4.741 4.550 -0.004 0.000 0.339 702 Y C 0.619 176.532 175.900 0.020 0.000 1.066 702 Y CA -0.029 58.081 58.100 0.017 0.000 1.357 702 Y CB 0.499 38.970 38.460 0.018 0.000 1.175 702 Y HN 0.283 nan 8.280 nan 0.000 0.525 703 E N 2.996 123.285 120.200 0.148 0.000 2.166 703 E HA 0.235 4.582 4.350 -0.004 0.000 0.275 703 E C -0.777 175.888 176.600 0.108 0.000 0.941 703 E CA -0.993 55.469 56.400 0.103 0.000 0.784 703 E CB 0.867 30.607 29.700 0.068 0.000 1.115 703 E HN 0.502 nan 8.360 nan 0.000 0.399 704 N N 2.631 121.388 118.700 0.095 0.000 2.405 704 N HA 0.106 4.844 4.740 -0.004 0.000 0.260 704 N C -0.381 175.179 175.510 0.084 0.000 1.152 704 N CA 0.073 53.173 53.050 0.084 0.000 0.948 704 N CB 1.064 39.593 38.487 0.068 0.000 1.111 704 N HN 0.296 nan 8.380 nan 0.000 0.485 705 V N 0.083 120.050 119.914 0.087 0.000 3.126 705 V HA 0.692 4.810 4.120 -0.004 0.000 0.314 705 V C -0.147 175.998 176.094 0.084 0.000 1.138 705 V CA -1.039 61.320 62.300 0.098 0.000 1.034 705 V CB 1.969 33.866 31.823 0.124 0.000 1.075 705 V HN 0.333 nan 8.190 nan 0.000 0.442 706 I N 1.451 122.076 120.570 0.092 0.000 2.418 706 I HA 0.434 4.601 4.170 -0.004 0.000 0.287 706 I C -0.450 175.726 176.117 0.098 0.000 1.008 706 I CA -0.930 60.411 61.300 0.068 0.000 1.104 706 I CB 2.053 40.083 38.000 0.049 0.000 1.264 706 I HN 0.477 nan 8.210 nan 0.000 0.438 707 V N 5.536 125.481 119.914 0.052 0.000 2.439 707 V HA 0.061 4.178 4.120 -0.004 0.000 0.271 707 V C 1.212 177.358 176.094 0.087 0.000 1.040 707 V CA 0.335 62.686 62.300 0.085 0.000 1.002 707 V CB 0.693 32.454 31.823 -0.103 0.000 1.000 707 V HN 0.966 nan 8.190 nan 0.000 0.477 708 T N 0.774 115.436 114.554 0.181 0.000 3.001 708 T HA 0.291 4.638 4.350 -0.004 0.000 0.251 708 T C 0.283 175.076 174.700 0.155 0.000 1.040 708 T CA -0.040 62.154 62.100 0.155 0.000 0.985 708 T CB 0.436 69.414 68.868 0.183 0.000 1.011 708 T HN 0.555 nan 8.240 nan 0.000 0.509 709 E N 0.045 120.385 120.200 0.233 0.000 2.354 709 E HA 0.605 4.953 4.350 -0.004 0.000 0.283 709 E C -2.070 174.731 176.600 0.335 0.000 0.938 709 E CA -0.654 55.881 56.400 0.225 0.000 0.777 709 E CB 1.516 31.314 29.700 0.162 0.000 1.222 709 E HN 0.345 nan 8.360 nan 0.000 0.423 710 I N 3.227 123.951 120.570 0.257 0.000 2.436 710 I HA 0.410 4.577 4.170 -0.004 0.000 0.289 710 I C 0.254 176.532 176.117 0.269 0.000 1.010 710 I CA -0.802 60.689 61.300 0.318 0.000 1.098 710 I CB 2.020 40.180 38.000 0.267 0.000 1.266 710 I HN 0.642 nan 8.210 nan 0.000 0.434 711 T N 0.733 115.460 114.554 0.289 0.000 2.881 711 T HA 0.224 4.572 4.350 -0.004 0.000 0.278 711 T C 1.063 175.863 174.700 0.167 0.000 0.982 711 T CA -0.575 61.652 62.100 0.212 0.000 0.989 711 T CB 1.199 70.189 68.868 0.203 0.000 1.058 711 T HN 0.768 nan 8.240 nan 0.000 0.529 712 E N 0.026 120.300 120.200 0.122 0.000 2.333 712 E HA -0.126 4.221 4.350 -0.004 0.000 0.198 712 E C 1.307 177.953 176.600 0.077 0.000 1.007 712 E CA 1.330 57.785 56.400 0.092 0.000 0.845 712 E CB -0.639 29.102 29.700 0.069 0.000 0.766 712 E HN 0.807 nan 8.360 nan 0.000 0.507 713 T N -1.112 113.490 114.554 0.079 0.000 3.186 713 T HA 0.288 4.636 4.350 -0.004 0.000 0.257 713 T C 0.951 175.687 174.700 0.059 0.000 1.029 713 T CA -0.363 61.770 62.100 0.055 0.000 0.916 713 T CB -0.240 68.651 68.868 0.039 0.000 1.041 713 T HN 0.260 nan 8.240 nan 0.000 0.562 714 L N 1.307 122.588 121.223 0.097 0.000 4.001 714 L HA -0.190 4.148 4.340 -0.004 0.000 0.413 714 L C 0.713 177.683 176.870 0.167 0.000 1.185 714 L CA 0.628 55.533 54.840 0.109 0.000 0.963 714 L CB -2.590 39.450 42.059 -0.031 0.000 1.976 714 L HN 0.767 nan 8.230 nan 0.000 0.939 715 T N -1.433 113.214 114.554 0.154 0.000 2.849 715 T HA 0.628 4.976 4.350 -0.004 0.000 0.284 715 T C -0.374 174.492 174.700 0.277 0.000 1.004 715 T CA -0.309 61.855 62.100 0.106 0.000 1.021 715 T CB 1.895 70.729 68.868 -0.055 0.000 1.013 715 T HN 0.313 nan 8.240 nan 0.000 0.527 716 F N -1.172 118.854 119.950 0.128 0.000 2.619 716 F HA 0.760 5.285 4.527 -0.004 0.000 0.308 716 F C -1.777 174.086 175.800 0.105 0.000 1.097 716 F CA -2.169 55.960 58.000 0.215 0.000 0.953 716 F CB 0.976 40.168 39.000 0.319 0.000 1.287 716 F HN 0.495 nan 8.300 nan 0.000 0.446 717 F N 2.067 122.202 119.950 0.308 0.000 2.404 717 F HA 0.790 5.315 4.527 -0.004 0.000 0.339 717 F C 0.355 176.370 175.800 0.359 0.000 1.105 717 F CA -0.543 57.589 58.000 0.220 0.000 1.087 717 F CB 1.886 40.969 39.000 0.138 0.000 1.143 717 F HN 0.892 nan 8.300 nan 0.000 0.491 718 A N 3.365 126.487 122.820 0.504 0.000 2.435 718 A HA 0.697 5.014 4.320 -0.004 0.000 0.304 718 A C -1.134 176.637 177.584 0.312 0.000 1.064 718 A CA -0.791 51.502 52.037 0.426 0.000 0.727 718 A CB 1.411 20.706 19.000 0.492 0.000 1.284 718 A HN 0.749 nan 8.150 nan 0.000 0.415 719 Q N 0.434 120.363 119.800 0.215 0.000 2.257 719 Q HA 0.549 4.886 4.340 -0.004 0.000 0.262 719 Q C -0.092 175.998 176.000 0.151 0.000 0.997 719 Q CA -0.636 55.264 55.803 0.161 0.000 0.873 719 Q CB 1.925 30.711 28.738 0.081 0.000 1.312 719 Q HN 0.728 nan 8.270 nan 0.000 0.450 720 S N 0.773 116.562 115.700 0.150 0.000 2.523 720 S HA 0.088 4.556 4.470 -0.004 0.000 0.275 720 S C 1.078 175.735 174.600 0.094 0.000 1.281 720 S CA -0.536 57.739 58.200 0.125 0.000 1.050 720 S CB 0.743 64.020 63.200 0.129 0.000 0.937 720 S HN 0.527 nan 8.310 nan 0.000 0.492 721 V N 5.097 125.058 119.914 0.077 0.000 2.287 721 V HA -0.166 3.952 4.120 -0.004 0.000 0.248 721 V C 2.566 178.689 176.094 0.049 0.000 1.053 721 V CA 2.495 64.828 62.300 0.056 0.000 1.027 721 V CB -0.939 30.915 31.823 0.052 0.000 0.646 721 V HN 1.032 nan 8.190 nan 0.000 0.447 722 E N 0.009 120.245 120.200 0.059 0.000 2.160 722 E HA -0.199 4.149 4.350 -0.004 0.000 0.195 722 E C 1.892 178.527 176.600 0.060 0.000 0.991 722 E CA 1.504 57.936 56.400 0.055 0.000 0.810 722 E CB -0.104 29.631 29.700 0.058 0.000 0.742 722 E HN 0.589 nan 8.360 nan 0.000 0.466 723 S N -0.311 115.439 115.700 0.084 0.000 2.631 723 S HA 0.104 4.571 4.470 -0.004 0.000 0.217 723 S C 1.449 176.049 174.600 -0.000 0.000 0.958 723 S CA 0.221 58.487 58.200 0.109 0.000 0.920 723 S CB 0.638 63.992 63.200 0.257 0.000 0.776 723 S HN 0.482 nan 8.310 nan 0.000 0.517 724 G N 2.647 111.440 108.800 -0.012 0.000 2.440 724 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.218 724 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.218 724 G C 1.645 176.491 174.900 -0.091 0.000 1.154 724 G CA 1.368 46.432 45.100 -0.059 0.000 0.767 724 G HN 0.674 nan 8.290 nan 0.000 0.552 725 S N 0.347 116.014 115.700 -0.054 0.000 2.406 725 S HA 0.022 4.489 4.470 -0.004 0.000 0.228 725 S C 2.082 176.637 174.600 -0.076 0.000 1.020 725 S CA 1.335 59.505 58.200 -0.050 0.000 0.965 725 S CB -0.190 63.001 63.200 -0.015 0.000 0.798 725 S HN 0.425 nan 8.310 nan 0.000 0.488 726 K N 0.565 120.915 120.400 -0.084 0.000 2.057 726 K HA -0.000 4.317 4.320 -0.004 0.000 0.207 726 K C 2.122 178.536 176.600 -0.310 0.000 1.049 726 K CA 1.356 57.587 56.287 -0.093 0.000 0.931 726 K CB -0.472 32.065 32.500 0.062 0.000 0.714 726 K HN 0.315 nan 8.250 nan 0.000 0.440 727 L N 1.977 122.838 121.223 -0.604 0.000 2.056 727 L HA -0.145 4.193 4.340 -0.004 0.000 0.207 727 L C 1.875 178.566 176.870 -0.298 0.000 1.078 727 L CA 1.755 56.181 54.840 -0.689 0.000 0.749 727 L CB -0.311 41.304 42.059 -0.740 0.000 0.901 727 L HN 0.129 nan 8.230 nan 0.000 0.433 728 E N -1.121 118.961 120.200 -0.197 0.000 2.058 728 E HA -0.255 4.093 4.350 -0.004 0.000 0.194 728 E C 2.269 178.824 176.600 -0.076 0.000 0.997 728 E CA 1.563 57.898 56.400 -0.108 0.000 0.801 728 E CB -0.243 29.413 29.700 -0.073 0.000 0.746 728 E HN 0.528 nan 8.360 nan 0.000 0.450 729 S N 0.347 116.011 115.700 -0.060 0.000 2.387 729 S HA -0.078 4.390 4.470 -0.004 0.000 0.226 729 S C 1.940 176.559 174.600 0.031 0.000 1.026 729 S CA 0.561 58.759 58.200 -0.004 0.000 0.972 729 S CB -0.122 63.087 63.200 0.014 0.000 0.814 729 S HN 0.290 nan 8.310 nan 0.000 0.477 730 L N 0.760 121.988 121.223 0.007 0.000 1.994 730 L HA -0.068 4.269 4.340 -0.004 0.000 0.208 730 L C 2.422 179.258 176.870 -0.056 0.000 1.071 730 L CA 1.585 56.466 54.840 0.069 0.000 0.745 730 L CB -0.347 41.751 42.059 0.064 0.000 0.892 730 L HN 0.314 nan 8.230 nan 0.000 0.431 731 M N -0.786 118.746 119.600 -0.112 0.000 2.213 731 M HA -0.173 4.305 4.480 -0.004 0.000 0.263 731 M C 2.585 178.828 176.300 -0.095 0.000 1.062 731 M CA 1.741 56.947 55.300 -0.158 0.000 1.105 731 M CB -1.299 31.199 32.600 -0.170 0.000 1.385 731 M HN 0.460 nan 8.290 nan 0.000 0.417 732 S N 1.076 116.753 115.700 -0.038 0.000 2.338 732 S HA -0.168 4.299 4.470 -0.004 0.000 0.218 732 S C 1.831 176.488 174.600 0.094 0.000 1.032 732 S CA 1.700 59.916 58.200 0.027 0.000 0.999 732 S CB -0.152 63.062 63.200 0.023 0.000 0.905 732 S HN 0.588 nan 8.310 nan 0.000 0.439 733 K N 0.201 120.656 120.400 0.091 0.000 2.487 733 K HA 0.120 4.437 4.320 -0.004 0.000 0.192 733 K C 1.812 178.503 176.600 0.151 0.000 1.027 733 K CA 0.568 56.947 56.287 0.153 0.000 1.054 733 K CB -0.090 32.534 32.500 0.206 0.000 0.824 733 K HN 0.430 nan 8.250 nan 0.000 0.510 734 L N 0.327 121.495 121.223 -0.092 0.000 2.298 734 L HA 0.066 4.404 4.340 -0.004 0.000 0.209 734 L C 2.338 179.093 176.870 -0.192 0.000 1.084 734 L CA 1.081 55.675 54.840 -0.409 0.000 0.816 734 L CB -0.275 41.258 42.059 -0.876 0.000 0.967 734 L HN 0.362 nan 8.230 nan 0.000 0.460 735 H N -0.113 118.873 119.070 -0.141 0.000 2.353 735 H HA -0.071 4.483 4.556 -0.004 0.000 0.300 735 H C 1.890 177.249 175.328 0.050 0.000 1.090 735 H CA 1.924 57.960 56.048 -0.020 0.000 1.327 735 H CB 0.019 29.773 29.762 -0.013 0.000 1.383 735 H HN 0.359 nan 8.280 nan 0.000 0.508 736 A N 0.008 122.739 122.820 -0.149 0.000 2.021 736 A HA -0.092 4.226 4.320 -0.004 0.000 0.216 736 A C 2.203 179.763 177.584 -0.041 0.000 1.163 736 A CA 1.118 53.062 52.037 -0.155 0.000 0.676 736 A CB -0.331 18.670 19.000 0.002 0.000 0.818 736 A HN 0.658 nan 8.150 nan 0.000 0.453 737 D N -0.943 119.492 120.400 0.059 0.000 2.183 737 D HA -0.080 4.558 4.640 -0.004 0.000 0.203 737 D C 1.188 177.539 176.300 0.085 0.000 0.969 737 D CA 0.890 54.965 54.000 0.125 0.000 0.842 737 D CB -0.092 40.887 40.800 0.298 0.000 0.957 737 D HN 0.496 nan 8.370 nan 0.000 0.484 738 F N 0.163 119.983 119.950 -0.218 0.000 2.776 738 F HA 0.059 4.583 4.527 -0.004 0.000 0.300 738 F C 2.431 178.108 175.800 -0.205 0.000 1.116 738 F CA -0.322 57.497 58.000 -0.302 0.000 1.375 738 F CB 0.583 39.235 39.000 -0.580 0.000 1.109 738 F HN -0.149 nan 8.300 nan 0.000 0.585 739 Q N -0.178 119.584 119.800 -0.063 0.000 2.084 739 Q HA -0.039 4.299 4.340 -0.004 0.000 0.194 739 Q C 2.338 178.300 176.000 -0.063 0.000 0.969 739 Q CA 1.333 57.086 55.803 -0.084 0.000 0.829 739 Q CB -0.663 27.962 28.738 -0.188 0.000 0.904 739 Q HN 0.177 nan 8.270 nan 0.000 0.464 740 S N 1.327 116.988 115.700 -0.065 0.000 2.402 740 S HA -0.065 4.403 4.470 -0.004 0.000 0.229 740 S C 0.406 174.968 174.600 -0.063 0.000 1.021 740 S CA 0.798 58.969 58.200 -0.049 0.000 0.974 740 S CB -0.078 63.102 63.200 -0.033 0.000 0.800 740 S HN 0.310 nan 8.310 nan 0.000 0.484 741 N N 1.433 120.073 118.700 -0.099 0.000 2.762 741 N HA 0.297 5.034 4.740 -0.004 0.000 0.252 741 N C -3.107 172.248 175.510 -0.258 0.000 1.269 741 N CA -1.256 51.706 53.050 -0.147 0.000 0.799 741 N CB 1.529 39.933 38.487 -0.139 0.000 1.173 741 N HN 0.130 nan 8.380 nan 0.000 0.516 742 P HA 0.115 nan 4.420 nan 0.000 0.267 742 P C -2.600 174.515 177.300 -0.308 0.000 1.200 742 P CA -0.847 62.117 63.100 -0.227 0.000 0.772 742 P CB 0.050 31.705 31.700 -0.075 0.000 0.855 743 P HA 0.335 nan 4.420 nan 0.000 0.293 743 P C 0.119 177.349 177.300 -0.116 0.000 1.313 743 P CA -0.313 62.570 63.100 -0.362 0.000 0.787 743 P CB 0.701 32.066 31.700 -0.559 0.000 0.910 744 I N 2.687 123.208 120.570 -0.082 0.000 2.618 744 I HA 0.121 4.288 4.170 -0.004 0.000 0.284 744 I C 0.554 176.688 176.117 0.028 0.000 1.146 744 I CA -0.305 60.985 61.300 -0.017 0.000 1.425 744 I CB 0.779 38.768 38.000 -0.020 0.000 1.383 744 I HN 0.396 nan 8.210 nan 0.000 0.562 745 A N 5.271 128.122 122.820 0.051 0.000 2.492 745 A HA 0.455 4.773 4.320 -0.004 0.000 0.254 745 A C 1.102 178.725 177.584 0.064 0.000 1.091 745 A CA 0.611 52.694 52.037 0.077 0.000 0.768 745 A CB -0.026 19.019 19.000 0.076 0.000 1.028 745 A HN 1.307 nan 8.150 nan 0.000 0.498 746 G N 1.237 110.085 108.800 0.081 0.000 2.259 746 G HA2 -0.274 3.683 3.960 -0.004 0.000 0.217 746 G HA3 -0.274 3.683 3.960 -0.004 0.000 0.217 746 G C 1.574 176.509 174.900 0.058 0.000 1.001 746 G CA 0.946 46.083 45.100 0.061 0.000 0.627 746 G HN 1.473 nan 8.290 nan 0.000 0.501 747 S N -0.846 114.896 115.700 0.069 0.000 2.402 747 S HA 0.087 4.555 4.470 -0.004 0.000 0.229 747 S C 1.012 175.674 174.600 0.103 0.000 1.021 747 S CA 1.261 59.500 58.200 0.064 0.000 0.974 747 S CB -0.153 63.076 63.200 0.048 0.000 0.800 747 S HN 0.795 nan 8.310 nan 0.000 0.484 748 Y N 2.186 122.504 120.300 0.030 0.000 2.327 748 Y HA 0.400 4.948 4.550 -0.004 0.000 0.336 748 Y C -0.420 175.507 175.900 0.045 0.000 1.035 748 Y CA -0.350 57.775 58.100 0.043 0.000 1.165 748 Y CB 0.934 39.433 38.460 0.066 0.000 1.181 748 Y HN -0.090 nan 8.280 nan 0.000 0.494 749 T N 9.617 123.816 114.554 -0.592 0.000 2.733 749 T HA 0.281 4.629 4.350 -0.004 0.000 0.294 749 T C -2.556 171.640 174.700 -0.840 0.000 0.956 749 T CA -1.317 60.487 62.100 -0.493 0.000 0.987 749 T CB 0.661 69.359 68.868 -0.283 0.000 0.920 749 T HN 0.481 nan 8.240 nan 0.000 0.470 750 P HA 0.237 nan 4.420 nan 0.000 0.266 750 P C -0.428 176.831 177.300 -0.068 0.000 1.195 750 P CA -0.204 62.869 63.100 -0.044 0.000 0.768 750 P CB 0.507 32.278 31.700 0.118 0.000 0.838 751 K N 2.353 122.778 120.400 0.041 0.000 2.535 751 K HA 0.264 4.582 4.320 -0.004 0.000 0.251 751 K C -0.421 176.223 176.600 0.073 0.000 0.942 751 K CA -1.010 55.294 56.287 0.028 0.000 0.798 751 K CB 1.456 33.954 32.500 -0.003 0.000 1.267 751 K HN 0.384 nan 8.250 nan 0.000 0.434 752 R N 2.016 122.543 120.500 0.045 0.000 2.570 752 R HA 0.274 4.611 4.340 -0.004 0.000 0.277 752 R C 0.673 176.998 176.300 0.042 0.000 1.039 752 R CA 0.979 57.104 56.100 0.041 0.000 1.065 752 R CB 0.272 30.587 30.300 0.025 0.000 0.964 752 R HN 0.829 nan 8.270 nan 0.000 0.428 753 G N 1.358 110.183 108.800 0.041 0.000 2.258 753 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.233 753 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.233 753 G C -0.483 174.450 174.900 0.055 0.000 1.006 753 G CA 0.207 45.330 45.100 0.039 0.000 0.620 753 G HN 0.702 nan 8.290 nan 0.000 0.511 754 D N 0.644 121.095 120.400 0.086 0.000 2.458 754 D HA 0.421 5.059 4.640 -0.004 0.000 0.243 754 D C 0.473 176.824 176.300 0.086 0.000 1.146 754 D CA -0.121 53.952 54.000 0.121 0.000 0.877 754 D CB 1.198 42.141 40.800 0.239 0.000 1.176 754 D HN 0.348 nan 8.370 nan 0.000 0.461 755 L N 4.527 125.794 121.223 0.074 0.000 2.281 755 L HA 0.390 4.727 4.340 -0.004 0.000 0.285 755 L C -0.349 176.544 176.870 0.037 0.000 1.074 755 L CA -0.061 54.810 54.840 0.052 0.000 0.817 755 L CB 0.627 42.720 42.059 0.057 0.000 1.168 755 L HN 0.279 nan 8.230 nan 0.000 0.434 756 V N 1.974 121.889 119.914 0.000 0.000 3.076 756 V HA 0.981 5.098 4.120 -0.004 0.000 0.311 756 V C -0.490 175.607 176.094 0.005 0.000 1.346 756 V CA -0.537 61.717 62.300 -0.077 0.000 1.056 756 V CB 1.144 32.823 31.823 -0.241 0.000 1.093 756 V HN 0.911 nan 8.190 nan 0.000 0.468 757 A N 0.031 122.872 122.820 0.035 0.000 2.318 757 A HA 0.990 5.308 4.320 -0.004 0.000 0.324 757 A C -0.085 177.730 177.584 0.385 0.000 1.170 757 A CA -0.116 52.039 52.037 0.197 0.000 0.810 757 A CB 0.877 19.937 19.000 0.100 0.000 1.198 757 A HN 2.299 nan 8.150 nan 0.000 0.484 758 A N 2.074 125.124 122.820 0.383 0.000 2.356 758 A HA 0.625 4.943 4.320 -0.004 0.000 0.310 758 A C -0.368 177.292 177.584 0.127 0.000 1.075 758 A CA -0.485 51.703 52.037 0.252 0.000 0.746 758 A CB 0.941 20.023 19.000 0.137 0.000 1.221 758 A HN 0.831 nan 8.150 nan 0.000 0.443 759 Q N 2.295 121.911 119.800 -0.306 0.000 2.423 759 Q HA 0.232 4.570 4.340 -0.004 0.000 0.235 759 Q C -0.979 174.946 176.000 -0.126 0.000 1.100 759 Q CA -0.455 55.008 55.803 -0.566 0.000 0.908 759 Q CB 0.114 28.240 28.738 -1.019 0.000 1.312 759 Q HN 0.636 nan 8.270 nan 0.000 0.497 760 F N 3.357 123.199 119.950 -0.180 0.000 2.602 760 F HA -0.070 4.454 4.527 -0.004 0.000 0.385 760 F C 1.339 177.002 175.800 -0.230 0.000 1.063 760 F CA 0.776 58.604 58.000 -0.287 0.000 1.233 760 F CB 0.658 39.181 39.000 -0.795 0.000 1.067 760 F HN 0.598 nan 8.300 nan 0.000 0.564 761 T N 3.725 117.985 114.554 -0.491 0.000 2.737 761 T HA -0.286 4.061 4.350 -0.004 0.000 0.269 761 T C 1.958 176.258 174.700 -0.665 0.000 1.040 761 T CA 1.600 63.404 62.100 -0.493 0.000 1.142 761 T CB -0.553 68.111 68.868 -0.340 0.000 0.861 761 T HN 0.615 nan 8.240 nan 0.000 0.456 762 L N 2.433 122.910 121.223 -1.244 0.000 2.027 762 L HA -0.014 4.323 4.340 -0.004 0.000 0.206 762 L C 1.856 178.438 176.870 -0.481 0.000 1.074 762 L CA 2.266 56.600 54.840 -0.844 0.000 0.745 762 L CB -0.258 41.223 42.059 -0.963 0.000 0.898 762 L HN 0.472 nan 8.230 nan 0.000 0.433 763 D N -4.032 116.116 120.400 -0.420 0.000 2.441 763 D HA 0.011 4.649 4.640 -0.004 0.000 0.210 763 D C 0.491 176.721 176.300 -0.116 0.000 1.102 763 D CA 0.032 53.938 54.000 -0.157 0.000 0.840 763 D CB -0.210 40.583 40.800 -0.011 0.000 0.990 763 D HN 0.210 nan 8.370 nan 0.000 0.505 764 N N 0.460 119.059 118.700 -0.168 0.000 2.741 764 N HA -0.150 4.588 4.740 -0.004 0.000 0.251 764 N C -0.624 174.800 175.510 -0.145 0.000 1.112 764 N CA 0.787 53.738 53.050 -0.165 0.000 0.750 764 N CB -0.858 37.551 38.487 -0.130 0.000 1.119 764 N HN 0.425 nan 8.380 nan 0.000 0.561 765 Q N -0.851 118.933 119.800 -0.026 0.000 2.212 765 Q HA 0.324 4.661 4.340 -0.004 0.000 0.238 765 Q C 0.239 176.221 176.000 -0.031 0.000 0.955 765 Q CA -0.084 55.717 55.803 -0.003 0.000 0.906 765 Q CB 0.518 29.254 28.738 -0.003 0.000 1.215 765 Q HN 0.195 nan 8.270 nan 0.000 0.478 766 W N 1.004 122.282 121.300 -0.037 0.000 2.361 766 W HA 0.354 5.012 4.660 -0.004 0.000 0.309 766 W C -0.624 175.778 176.519 -0.195 0.000 1.122 766 W CA -0.175 57.111 57.345 -0.098 0.000 1.208 766 W CB 0.596 29.811 29.460 -0.409 0.000 1.246 766 W HN 0.400 nan 8.180 nan 0.000 0.490 767 Y N 1.320 121.711 120.300 0.151 0.000 2.524 767 Y HA 0.486 5.033 4.550 -0.004 0.000 0.344 767 Y C 0.561 176.555 175.900 0.157 0.000 1.012 767 Y CA -1.768 56.415 58.100 0.139 0.000 1.068 767 Y CB 1.436 39.993 38.460 0.162 0.000 1.249 767 Y HN 0.150 nan 8.280 nan 0.000 0.468 768 R N 1.534 122.199 120.500 0.276 0.000 2.442 768 R HA 0.667 5.005 4.340 -0.004 0.000 0.291 768 R C -0.708 175.710 176.300 0.198 0.000 1.069 768 R CA -0.179 56.032 56.100 0.186 0.000 1.022 768 R CB 0.450 30.842 30.300 0.153 0.000 0.976 768 R HN 0.724 nan 8.270 nan 0.000 0.443 769 A N 2.705 125.572 122.820 0.078 0.000 2.556 769 A HA 0.454 4.771 4.320 -0.004 0.000 0.294 769 A C -1.230 176.325 177.584 -0.048 0.000 1.091 769 A CA -0.830 51.171 52.037 -0.059 0.000 0.704 769 A CB 1.763 20.632 19.000 -0.219 0.000 1.300 769 A HN 0.635 nan 8.150 nan 0.000 0.406 770 K N 1.425 121.774 120.400 -0.084 0.000 2.235 770 K HA 0.571 4.888 4.320 -0.004 0.000 0.266 770 K C -1.081 175.483 176.600 -0.061 0.000 0.980 770 K CA -0.482 55.779 56.287 -0.043 0.000 0.849 770 K CB 1.270 33.756 32.500 -0.024 0.000 1.098 770 K HN 0.478 nan 8.250 nan 0.000 0.445 771 V N 4.622 124.528 119.914 -0.013 0.000 2.479 771 V HA 0.020 4.137 4.120 -0.004 0.000 0.281 771 V C 0.778 176.872 176.094 0.000 0.000 1.031 771 V CA 0.123 62.424 62.300 0.001 0.000 1.038 771 V CB 0.693 32.552 31.823 0.061 0.000 0.981 771 V HN 0.925 nan 8.190 nan 0.000 0.478 772 E N 3.173 123.364 120.200 -0.014 0.000 3.280 772 E HA 0.263 4.611 4.350 -0.004 0.000 0.487 772 E C 0.475 177.078 176.600 0.006 0.000 0.261 772 E CA -0.778 55.620 56.400 -0.004 0.000 2.810 772 E CB 0.219 29.912 29.700 -0.011 0.000 2.284 772 E HN 0.489 nan 8.360 nan 0.000 0.409 773 R N 1.111 121.614 120.500 0.004 0.000 2.316 773 R HA 0.135 4.473 4.340 -0.004 0.000 0.314 773 R C -1.388 174.920 176.300 0.013 0.000 1.069 773 R CA 0.014 56.119 56.100 0.009 0.000 0.959 773 R CB 0.376 30.680 30.300 0.007 0.000 0.987 773 R HN 0.048 nan 8.270 nan 0.000 0.446 774 V N 5.520 125.445 119.914 0.019 0.000 2.432 774 V HA 0.188 4.306 4.120 -0.004 0.000 0.271 774 V C 0.009 176.114 176.094 0.017 0.000 1.046 774 V CA -0.284 62.030 62.300 0.023 0.000 0.945 774 V CB 1.122 32.963 31.823 0.030 0.000 0.992 774 V HN 0.657 nan 8.190 nan 0.000 0.471 775 Q N 4.384 124.194 119.800 0.017 0.000 2.571 775 Q HA 0.550 4.888 4.340 -0.004 0.000 0.243 775 Q C 0.513 176.522 176.000 0.015 0.000 1.055 775 Q CA 0.609 56.420 55.803 0.013 0.000 0.815 775 Q CB 0.676 29.420 28.738 0.011 0.000 1.151 775 Q HN 1.028 nan 8.270 nan 0.000 0.519 776 G N 1.917 110.726 108.800 0.014 0.000 2.601 776 G HA2 -0.414 3.543 3.960 -0.004 0.000 0.306 776 G HA3 -0.414 3.543 3.960 -0.004 0.000 0.306 776 G C 0.874 175.786 174.900 0.020 0.000 1.172 776 G CA 0.802 45.910 45.100 0.014 0.000 0.966 776 G HN 1.136 nan 8.290 nan 0.000 0.542 777 S N 0.825 116.538 115.700 0.021 0.000 2.524 777 S HA 0.275 4.743 4.470 -0.004 0.000 0.216 777 S C 0.759 175.378 174.600 0.032 0.000 0.987 777 S CA 1.074 59.291 58.200 0.028 0.000 0.909 777 S CB 0.084 63.298 63.200 0.024 0.000 0.781 777 S HN 0.657 nan 8.310 nan 0.000 0.521 778 N N 1.618 120.333 118.700 0.026 0.000 2.443 778 N HA 0.800 5.538 4.740 -0.004 0.000 0.293 778 N C -0.994 174.532 175.510 0.026 0.000 1.159 778 N CA -0.226 52.839 53.050 0.024 0.000 0.904 778 N CB 1.716 40.213 38.487 0.016 0.000 1.214 778 N HN 0.396 nan 8.380 nan 0.000 0.513 779 A N -0.052 122.782 122.820 0.023 0.000 2.520 779 A HA 0.591 4.908 4.320 -0.004 0.000 0.298 779 A C -0.811 176.772 177.584 -0.002 0.000 1.051 779 A CA -0.678 51.370 52.037 0.018 0.000 0.690 779 A CB 0.750 19.770 19.000 0.034 0.000 1.281 779 A HN 0.454 nan 8.150 nan 0.000 0.402 780 T N 2.088 116.635 114.554 -0.011 0.000 2.780 780 T HA 0.512 4.859 4.350 -0.004 0.000 0.294 780 T C 0.272 174.932 174.700 -0.068 0.000 0.949 780 T CA -0.035 62.047 62.100 -0.031 0.000 1.074 780 T CB 0.468 69.324 68.868 -0.019 0.000 0.910 780 T HN 1.431 nan 8.240 nan 0.000 0.501 781 V N 2.178 122.011 119.914 -0.135 0.000 2.769 781 V HA 0.815 4.932 4.120 -0.004 0.000 0.312 781 V C -0.698 175.198 176.094 -0.330 0.000 1.061 781 V CA -1.379 60.775 62.300 -0.244 0.000 0.931 781 V CB 1.683 33.289 31.823 -0.362 0.000 1.010 781 V HN 0.668 nan 8.190 nan 0.000 0.433 782 L N 4.288 125.334 121.223 -0.294 0.000 2.282 782 L HA 0.599 4.936 4.340 -0.004 0.000 0.288 782 L C -0.931 175.735 176.870 -0.340 0.000 1.033 782 L CA -0.320 54.359 54.840 -0.269 0.000 0.807 782 L CB 1.035 43.014 42.059 -0.134 0.000 1.209 782 L HN 0.684 nan 8.230 nan 0.000 0.423 783 Y N 6.212 126.418 120.300 -0.157 0.000 2.616 783 Y HA 0.163 4.711 4.550 -0.004 0.000 0.350 783 Y C 1.483 177.357 175.900 -0.044 0.000 1.119 783 Y CA 0.019 58.055 58.100 -0.107 0.000 1.467 783 Y CB 0.065 38.371 38.460 -0.257 0.000 1.287 783 Y HN 0.720 nan 8.280 nan 0.000 0.504 784 I N -2.136 118.496 120.570 0.104 0.000 2.700 784 I HA -0.164 4.004 4.170 -0.004 0.000 0.261 784 I C 0.825 177.000 176.117 0.096 0.000 1.219 784 I CA 1.455 62.796 61.300 0.068 0.000 1.463 784 I CB 0.086 38.124 38.000 0.064 0.000 1.092 784 I HN 0.295 nan 8.210 nan 0.000 0.452 785 D N -0.508 119.979 120.400 0.145 0.000 2.349 785 D HA 0.062 4.699 4.640 -0.004 0.000 0.214 785 D C 1.083 177.182 176.300 -0.334 0.000 1.063 785 D CA 0.834 54.828 54.000 -0.009 0.000 0.847 785 D CB 0.340 41.133 40.800 -0.010 0.000 0.933 785 D HN 0.535 nan 8.370 nan 0.000 0.513 786 Y N -0.984 119.338 120.300 0.036 0.000 2.784 786 Y HA 0.312 4.860 4.550 -0.004 0.000 0.267 786 Y C 1.983 177.778 175.900 -0.174 0.000 1.117 786 Y CA 0.297 58.374 58.100 -0.038 0.000 1.231 786 Y CB 0.882 39.278 38.460 -0.106 0.000 1.441 786 Y HN 0.004 nan 8.280 nan 0.000 0.469 787 G N 0.471 109.113 108.800 -0.263 0.000 2.255 787 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.196 787 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.196 787 G C -0.151 174.366 174.900 -0.638 0.000 0.998 787 G CA -0.102 44.376 45.100 -1.038 0.000 0.656 787 G HN 0.367 nan 8.290 nan 0.000 0.490 788 N N 0.848 119.401 118.700 -0.246 0.000 2.503 788 N HA 0.490 5.228 4.740 -0.004 0.000 0.267 788 N C -0.366 175.126 175.510 -0.030 0.000 1.214 788 N CA 0.186 53.161 53.050 -0.124 0.000 0.959 788 N CB 1.163 39.564 38.487 -0.143 0.000 1.142 788 N HN 0.455 nan 8.380 nan 0.000 0.455 789 K N -0.223 120.173 120.400 -0.008 0.000 2.375 789 K HA 0.368 4.686 4.320 -0.004 0.000 0.249 789 K C -0.705 175.929 176.600 0.056 0.000 0.942 789 K CA -0.751 55.528 56.287 -0.013 0.000 0.806 789 K CB 2.088 34.569 32.500 -0.032 0.000 1.227 789 K HN 0.833 nan 8.250 nan 0.000 0.430 790 E N -0.078 120.148 120.200 0.044 0.000 2.407 790 E HA 0.312 4.660 4.350 -0.004 0.000 0.279 790 E C -1.395 175.220 176.600 0.025 0.000 1.012 790 E CA -0.936 55.511 56.400 0.078 0.000 0.800 790 E CB 1.587 31.403 29.700 0.193 0.000 1.276 790 E HN 0.268 nan 8.360 nan 0.000 0.452 791 T N 1.948 116.518 114.554 0.027 0.000 2.767 791 T HA 0.516 4.863 4.350 -0.004 0.000 0.288 791 T C -0.863 173.848 174.700 0.019 0.000 0.963 791 T CA -0.458 61.650 62.100 0.013 0.000 1.019 791 T CB 0.537 69.411 68.868 0.010 0.000 0.923 791 T HN 0.366 nan 8.240 nan 0.000 0.468 792 L N 5.456 126.689 121.223 0.016 0.000 2.434 792 L HA 0.627 4.965 4.340 -0.004 0.000 0.260 792 L C -2.719 174.164 176.870 0.020 0.000 0.983 792 L CA -2.419 52.433 54.840 0.020 0.000 0.820 792 L CB 2.160 44.240 42.059 0.034 0.000 1.361 792 L HN 0.313 nan 8.230 nan 0.000 0.410 793 P HA 0.263 nan 4.420 nan 0.000 0.275 793 P C 0.296 177.625 177.300 0.048 0.000 1.228 793 P CA -0.227 62.889 63.100 0.028 0.000 0.786 793 P CB 0.411 32.122 31.700 0.020 0.000 0.927 794 T N -2.252 112.341 114.554 0.065 0.000 3.113 794 T HA -0.093 4.255 4.350 -0.004 0.000 0.263 794 T C 1.196 175.970 174.700 0.123 0.000 1.143 794 T CA 0.731 62.893 62.100 0.103 0.000 1.090 794 T CB -1.330 67.606 68.868 0.114 0.000 0.922 794 T HN 0.306 nan 8.240 nan 0.000 0.521 795 N N 1.745 120.500 118.700 0.092 0.000 2.122 795 N HA -0.219 4.519 4.740 -0.004 0.000 0.199 795 N C 1.584 177.177 175.510 0.138 0.000 1.007 795 N CA 1.594 54.702 53.050 0.097 0.000 0.892 795 N CB -0.231 38.291 38.487 0.058 0.000 1.050 795 N HN 0.481 nan 8.380 nan 0.000 0.468 796 R N -0.246 120.320 120.500 0.110 0.000 2.507 796 R HA 0.254 4.591 4.340 -0.004 0.000 0.298 796 R C -0.912 175.494 176.300 0.176 0.000 0.999 796 R CA -0.278 55.867 56.100 0.076 0.000 1.082 796 R CB 0.510 30.777 30.300 -0.056 0.000 1.246 796 R HN 0.030 nan 8.270 nan 0.000 0.553 797 L N 0.519 121.879 121.223 0.229 0.000 2.317 797 L HA 0.650 4.988 4.340 -0.004 0.000 0.281 797 L C -0.118 176.873 176.870 0.202 0.000 1.024 797 L CA -0.356 54.609 54.840 0.208 0.000 0.810 797 L CB 1.812 43.954 42.059 0.139 0.000 1.240 797 L HN 0.056 nan 8.230 nan 0.000 0.427 798 A N 1.844 124.704 122.820 0.067 0.000 2.583 798 A HA 0.937 5.255 4.320 -0.004 0.000 0.289 798 A C -1.244 176.194 177.584 -0.243 0.000 1.151 798 A CA -0.313 51.711 52.037 -0.022 0.000 0.695 798 A CB 0.986 20.066 19.000 0.134 0.000 1.290 798 A HN 0.748 nan 8.150 nan 0.000 0.419 799 A N 0.340 123.102 122.820 -0.096 0.000 2.363 799 A HA 0.555 4.873 4.320 -0.004 0.000 0.270 799 A C -0.272 177.372 177.584 0.100 0.000 1.121 799 A CA -0.273 51.753 52.037 -0.019 0.000 0.800 799 A CB 0.184 19.243 19.000 0.099 0.000 1.052 799 A HN 1.280 nan 8.150 nan 0.000 0.493 800 L N 5.116 126.403 121.223 0.106 0.000 2.270 800 L HA 0.374 4.711 4.340 -0.004 0.000 0.286 800 L C -2.305 174.706 176.870 0.235 0.000 1.059 800 L CA -1.908 53.042 54.840 0.184 0.000 0.839 800 L CB 0.555 42.692 42.059 0.130 0.000 1.221 800 L HN 0.385 nan 8.230 nan 0.000 0.431 801 P HA 0.014 nan 4.420 nan 0.000 0.261 801 P C -1.831 175.552 177.300 0.137 0.000 1.165 801 P CA -0.672 62.571 63.100 0.238 0.000 0.759 801 P CB 0.011 31.919 31.700 0.346 0.000 0.772 802 P HA -0.303 nan 4.420 nan 0.000 0.219 802 P C 1.032 178.273 177.300 -0.098 0.000 1.153 802 P CA 2.115 65.210 63.100 -0.009 0.000 0.865 802 P CB -0.425 31.261 31.700 -0.023 0.000 0.788 803 A N -2.460 120.199 122.820 -0.269 0.000 2.259 803 A HA -0.089 4.228 4.320 -0.004 0.000 0.212 803 A C 1.311 178.470 177.584 -0.708 0.000 1.178 803 A CA 1.111 52.827 52.037 -0.535 0.000 0.734 803 A CB -1.308 17.242 19.000 -0.751 0.000 0.774 803 A HN 0.190 nan 8.150 nan 0.000 0.481 804 F N -2.494 117.482 119.950 0.044 0.000 2.834 804 F HA 0.167 4.691 4.527 -0.004 0.000 0.332 804 F C 2.009 177.840 175.800 0.051 0.000 1.056 804 F CA 0.349 58.381 58.000 0.053 0.000 1.178 804 F CB -0.095 38.935 39.000 0.050 0.000 1.037 804 F HN -0.002 nan 8.300 nan 0.000 0.580 805 S N -0.241 115.562 115.700 0.171 0.000 2.562 805 S HA -0.067 4.400 4.470 -0.004 0.000 0.221 805 S C 1.968 176.611 174.600 0.070 0.000 0.975 805 S CA 1.023 59.294 58.200 0.119 0.000 0.918 805 S CB -0.329 62.928 63.200 0.095 0.000 0.772 805 S HN 0.407 nan 8.310 nan 0.000 0.531 806 S N 0.850 116.582 115.700 0.053 0.000 2.492 806 S HA 0.164 4.631 4.470 -0.004 0.000 0.218 806 S C 0.289 174.895 174.600 0.010 0.000 1.016 806 S CA -0.298 57.915 58.200 0.022 0.000 0.916 806 S CB -0.137 63.067 63.200 0.006 0.000 0.791 806 S HN 0.418 nan 8.310 nan 0.000 0.513 807 E N 2.252 122.471 120.200 0.031 0.000 2.344 807 E HA 0.184 4.531 4.350 -0.004 0.000 0.270 807 E C -0.569 175.964 176.600 -0.111 0.000 1.021 807 E CA -0.116 56.272 56.400 -0.020 0.000 0.887 807 E CB 0.530 30.278 29.700 0.079 0.000 0.997 807 E HN 0.355 nan 8.360 nan 0.000 0.429 808 K N 3.879 124.161 120.400 -0.196 0.000 2.485 808 K HA 0.063 4.381 4.320 -0.004 0.000 0.277 808 K C -2.249 174.140 176.600 -0.352 0.000 0.990 808 K CA -1.316 54.840 56.287 -0.217 0.000 0.994 808 K CB -0.171 32.212 32.500 -0.196 0.000 0.906 808 K HN 0.233 nan 8.250 nan 0.000 0.488 809 P HA -0.112 nan 4.420 nan 0.000 0.264 809 P C -0.463 176.726 177.300 -0.185 0.000 1.183 809 P CA 0.551 63.580 63.100 -0.119 0.000 0.763 809 P CB 0.205 31.897 31.700 -0.013 0.000 0.807 810 Y N 1.563 121.860 120.300 -0.005 0.000 2.546 810 Y HA 0.206 4.754 4.550 -0.004 0.000 0.287 810 Y C 1.314 177.212 175.900 -0.004 0.000 1.158 810 Y CA 0.281 58.365 58.100 -0.026 0.000 1.307 810 Y CB 0.201 38.608 38.460 -0.088 0.000 1.036 810 Y HN 0.295 nan 8.280 nan 0.000 0.532 811 A N -0.197 122.708 122.820 0.143 0.000 2.331 811 A HA 0.698 5.016 4.320 -0.004 0.000 0.320 811 A C -0.374 177.363 177.584 0.255 0.000 1.138 811 A CA -0.424 51.743 52.037 0.216 0.000 0.790 811 A CB 0.669 19.804 19.000 0.225 0.000 1.206 811 A HN 0.041 nan 8.150 nan 0.000 0.470 812 T N 1.673 116.340 114.554 0.190 0.000 2.841 812 T HA 0.397 4.745 4.350 -0.004 0.000 0.283 812 T C -0.419 174.015 174.700 -0.442 0.000 1.000 812 T CA -0.420 61.614 62.100 -0.109 0.000 0.977 812 T CB 1.472 70.212 68.868 -0.214 0.000 0.979 812 T HN 0.724 nan 8.240 nan 0.000 0.446 813 E N 1.940 121.627 120.200 -0.853 0.000 2.283 813 E HA 0.386 4.733 4.350 -0.004 0.000 0.278 813 E C -1.312 174.655 176.600 -1.054 0.000 1.027 813 E CA -0.401 55.276 56.400 -1.206 0.000 0.843 813 E CB 0.618 29.486 29.700 -1.387 0.000 1.062 813 E HN 0.556 nan 8.360 nan 0.000 0.401 814 Y N 0.617 120.417 120.300 -0.833 0.000 2.576 814 Y HA 0.530 5.078 4.550 -0.004 0.000 0.346 814 Y C 0.012 175.506 175.900 -0.677 0.000 1.018 814 Y CA -0.996 56.658 58.100 -0.744 0.000 1.050 814 Y CB 1.997 39.936 38.460 -0.869 0.000 1.280 814 Y HN 0.560 nan 8.280 nan 0.000 0.474 815 A N 1.933 124.657 122.820 -0.160 0.000 2.301 815 A HA 0.541 4.859 4.320 -0.004 0.000 0.312 815 A C -1.127 176.527 177.584 0.116 0.000 1.182 815 A CA -0.601 51.410 52.037 -0.043 0.000 0.826 815 A CB 0.443 19.427 19.000 -0.026 0.000 1.134 815 A HN 0.691 nan 8.150 nan 0.000 0.501 816 L N 3.215 124.567 121.223 0.216 0.000 2.485 816 L HA 0.413 4.751 4.340 -0.004 0.000 0.279 816 L C 0.919 177.870 176.870 0.135 0.000 1.124 816 L CA 0.331 55.329 54.840 0.263 0.000 0.888 816 L CB -0.193 41.908 42.059 0.070 0.000 1.217 816 L HN 0.802 nan 8.230 nan 0.000 0.464 817 A N 5.887 128.791 122.820 0.140 0.000 2.580 817 A HA 0.199 4.516 4.320 -0.004 0.000 0.244 817 A C 1.292 178.884 177.584 0.012 0.000 1.045 817 A CA 0.538 52.603 52.037 0.047 0.000 0.761 817 A CB -0.455 18.551 19.000 0.011 0.000 0.962 817 A HN 1.055 nan 8.150 nan 0.000 0.512 818 L N 0.521 121.725 121.223 -0.032 0.000 5.051 818 L HA -0.215 4.122 4.340 -0.004 0.000 0.432 818 L C 0.372 177.292 176.870 0.084 0.000 1.055 818 L CA 0.325 55.144 54.840 -0.035 0.000 1.095 818 L CB -2.111 39.798 42.059 -0.249 0.000 1.957 818 L HN 0.486 nan 8.230 nan 0.000 0.727 819 V N 0.894 120.866 119.914 0.096 0.000 2.530 819 V HA 0.648 4.765 4.120 -0.004 0.000 0.282 819 V C 0.747 176.861 176.094 0.034 0.000 1.048 819 V CA 0.513 62.861 62.300 0.080 0.000 0.997 819 V CB 1.453 33.291 31.823 0.025 0.000 0.987 819 V HN 0.298 nan 8.190 nan 0.000 0.477 820 A N 6.190 129.029 122.820 0.032 0.000 2.343 820 A HA 0.719 5.037 4.320 -0.004 0.000 0.308 820 A C -0.735 176.847 177.584 -0.004 0.000 1.092 820 A CA -0.678 51.366 52.037 0.012 0.000 0.751 820 A CB 0.897 19.907 19.000 0.017 0.000 1.203 820 A HN 0.627 nan 8.150 nan 0.000 0.452 821 L N 3.386 124.602 121.223 -0.013 0.000 2.483 821 L HA 0.247 4.584 4.340 -0.004 0.000 0.276 821 L C -1.538 175.309 176.870 -0.037 0.000 1.213 821 L CA -0.635 54.192 54.840 -0.022 0.000 0.843 821 L CB -0.335 41.717 42.059 -0.012 0.000 1.107 821 L HN 0.553 nan 8.230 nan 0.000 0.487 822 P HA 0.152 nan 4.420 nan 0.000 0.274 822 P C 0.605 177.865 177.300 -0.066 0.000 1.260 822 P CA -0.325 62.722 63.100 -0.089 0.000 0.793 822 P CB 0.563 32.191 31.700 -0.120 0.000 1.048 823 T N -1.325 113.183 114.554 -0.077 0.000 2.701 823 T HA -0.059 4.288 4.350 -0.004 0.000 0.263 823 T C 0.396 175.070 174.700 -0.042 0.000 1.040 823 T CA 1.308 63.376 62.100 -0.054 0.000 1.147 823 T CB -0.675 68.159 68.868 -0.057 0.000 0.865 823 T HN 0.482 nan 8.240 nan 0.000 0.426 824 D N 1.689 122.060 120.400 -0.049 0.000 2.389 824 D HA 0.160 4.798 4.640 -0.004 0.000 0.247 824 D C 0.934 177.219 176.300 -0.025 0.000 1.128 824 D CA -0.211 53.768 54.000 -0.035 0.000 0.884 824 D CB 0.581 41.357 40.800 -0.039 0.000 1.194 824 D HN -0.037 nan 8.370 nan 0.000 0.441 825 N N 1.415 120.107 118.700 -0.015 0.000 2.149 825 N HA -0.187 4.551 4.740 -0.004 0.000 0.188 825 N C 1.449 176.957 175.510 -0.003 0.000 1.019 825 N CA 0.703 53.750 53.050 -0.006 0.000 0.857 825 N CB 0.025 38.511 38.487 -0.002 0.000 0.997 825 N HN 0.599 nan 8.380 nan 0.000 0.426 826 E N 0.401 120.597 120.200 -0.007 0.000 2.110 826 E HA -0.162 4.186 4.350 -0.004 0.000 0.193 826 E C 0.547 177.144 176.600 -0.005 0.000 0.988 826 E CA 1.043 57.441 56.400 -0.004 0.000 0.804 826 E CB 0.144 29.841 29.700 -0.006 0.000 0.745 826 E HN 0.295 nan 8.360 nan 0.000 0.458 827 D N 0.309 120.699 120.400 -0.017 0.000 2.162 827 D HA -0.090 4.548 4.640 -0.004 0.000 0.203 827 D C 1.775 178.068 176.300 -0.012 0.000 0.967 827 D CA 0.683 54.670 54.000 -0.023 0.000 0.840 827 D CB -0.036 40.733 40.800 -0.051 0.000 0.972 827 D HN 0.171 nan 8.370 nan 0.000 0.482 828 K N 0.918 121.313 120.400 -0.008 0.000 2.032 828 K HA -0.179 4.139 4.320 -0.004 0.000 0.209 828 K C 2.069 178.682 176.600 0.022 0.000 1.048 828 K CA 0.971 57.261 56.287 0.005 0.000 0.927 828 K CB -0.098 32.406 32.500 0.006 0.000 0.712 828 K HN 0.182 nan 8.250 nan 0.000 0.441 829 E N 1.008 121.220 120.200 0.020 0.000 2.058 829 E HA -0.267 4.081 4.350 -0.004 0.000 0.194 829 E C 2.044 178.665 176.600 0.035 0.000 0.997 829 E CA 1.511 57.928 56.400 0.029 0.000 0.801 829 E CB 0.104 29.816 29.700 0.021 0.000 0.746 829 E HN 0.174 nan 8.360 nan 0.000 0.450 830 E N 0.406 120.623 120.200 0.028 0.000 2.106 830 E HA -0.108 4.240 4.350 -0.004 0.000 0.192 830 E C 1.700 178.329 176.600 0.049 0.000 0.984 830 E CA 1.416 57.836 56.400 0.033 0.000 0.806 830 E CB -0.321 29.392 29.700 0.022 0.000 0.750 830 E HN 0.317 nan 8.360 nan 0.000 0.458 831 A N 0.557 123.404 122.820 0.044 0.000 1.902 831 A HA -0.130 4.188 4.320 -0.004 0.000 0.217 831 A C 2.317 179.965 177.584 0.107 0.000 1.181 831 A CA 1.517 53.588 52.037 0.057 0.000 0.623 831 A CB -0.797 18.217 19.000 0.024 0.000 0.818 831 A HN 0.343 nan 8.150 nan 0.000 0.443 832 L N -1.087 120.198 121.223 0.104 0.000 2.046 832 L HA -0.184 4.154 4.340 -0.004 0.000 0.208 832 L C 2.816 179.773 176.870 0.144 0.000 1.077 832 L CA 1.757 56.686 54.840 0.148 0.000 0.747 832 L CB -0.494 41.633 42.059 0.113 0.000 0.896 832 L HN 0.437 nan 8.230 nan 0.000 0.432 833 R N 0.335 120.893 120.500 0.096 0.000 2.073 833 R HA -0.189 4.149 4.340 -0.004 0.000 0.234 833 R C 2.310 178.657 176.300 0.077 0.000 1.134 833 R CA 1.598 57.741 56.100 0.072 0.000 0.952 833 R CB -0.264 30.067 30.300 0.051 0.000 0.850 833 R HN 0.355 nan 8.270 nan 0.000 0.433 834 A N 0.359 123.237 122.820 0.097 0.000 1.902 834 A HA -0.192 4.125 4.320 -0.004 0.000 0.217 834 A C 2.066 179.733 177.584 0.138 0.000 1.181 834 A CA 1.296 53.395 52.037 0.103 0.000 0.623 834 A CB -0.819 18.244 19.000 0.105 0.000 0.818 834 A HN 0.537 nan 8.150 nan 0.000 0.443 835 F N 0.276 120.230 119.950 0.007 0.000 2.146 835 F HA -0.138 4.386 4.527 -0.004 0.000 0.298 835 F C 2.759 178.529 175.800 -0.050 0.000 1.096 835 F CA 1.545 59.532 58.000 -0.022 0.000 1.275 835 F CB -0.016 38.986 39.000 0.002 0.000 1.008 835 F HN 0.271 nan 8.300 nan 0.000 0.480 836 S N -0.007 115.656 115.700 -0.061 0.000 2.368 836 S HA -0.286 4.181 4.470 -0.004 0.000 0.225 836 S C 2.045 176.579 174.600 -0.109 0.000 1.030 836 S CA 1.688 59.807 58.200 -0.134 0.000 0.999 836 S CB -0.572 62.618 63.200 -0.017 0.000 0.844 836 S HN 0.661 nan 8.310 nan 0.000 0.459 837 E N 0.010 120.186 120.200 -0.040 0.000 2.110 837 E HA -0.186 4.162 4.350 -0.004 0.000 0.193 837 E C 1.230 177.818 176.600 -0.020 0.000 0.988 837 E CA 1.637 58.038 56.400 0.000 0.000 0.804 837 E CB -0.127 29.585 29.700 0.020 0.000 0.745 837 E HN 0.488 nan 8.360 nan 0.000 0.458 838 D N -0.471 119.840 120.400 -0.149 0.000 2.162 838 D HA -0.099 4.538 4.640 -0.004 0.000 0.203 838 D C 1.807 177.650 176.300 -0.761 0.000 0.967 838 D CA 1.663 55.462 54.000 -0.335 0.000 0.840 838 D CB 0.558 41.254 40.800 -0.174 0.000 0.972 838 D HN 0.336 nan 8.370 nan 0.000 0.482 839 V N -2.073 117.468 119.914 -0.622 0.000 3.497 839 V HA 0.283 4.400 4.120 -0.004 0.000 0.272 839 V C 0.492 176.503 176.094 -0.139 0.000 1.474 839 V CA -0.474 61.471 62.300 -0.593 0.000 1.025 839 V CB -0.072 31.094 31.823 -1.096 0.000 0.820 839 V HN -0.068 nan 8.190 nan 0.000 0.437 840 L N 3.581 124.707 121.223 -0.161 0.000 2.513 840 L HA 0.366 4.703 4.340 -0.004 0.000 0.272 840 L C 0.951 177.659 176.870 -0.270 0.000 1.187 840 L CA 1.690 56.425 54.840 -0.175 0.000 0.895 840 L CB -0.934 41.044 42.059 -0.136 0.000 1.147 840 L HN 0.643 nan 8.230 nan 0.000 0.483 841 N N 1.323 119.905 118.700 -0.197 0.000 2.828 841 N HA -0.226 4.512 4.740 -0.004 0.000 0.248 841 N C -0.672 174.663 175.510 -0.292 0.000 1.044 841 N CA 0.557 53.477 53.050 -0.217 0.000 0.851 841 N CB -1.050 37.301 38.487 -0.226 0.000 1.136 841 N HN 0.659 nan 8.380 nan 0.000 0.572 842 H N 0.999 119.998 119.070 -0.118 0.000 2.472 842 H HA 0.242 4.796 4.556 -0.004 0.000 0.335 842 H C 0.407 175.694 175.328 -0.069 0.000 1.136 842 H CA -0.237 55.747 56.048 -0.107 0.000 1.264 842 H CB 1.249 30.901 29.762 -0.184 0.000 1.486 842 H HN 0.093 nan 8.280 nan 0.000 0.517 843 K N 2.622 123.082 120.400 0.101 0.000 2.349 843 K HA 0.306 4.624 4.320 -0.004 0.000 0.288 843 K C -0.474 176.180 176.600 0.090 0.000 1.058 843 K CA -0.364 55.968 56.287 0.075 0.000 0.953 843 K CB 0.132 32.669 32.500 0.061 0.000 0.997 843 K HN 0.427 nan 8.250 nan 0.000 0.477 844 V N 0.639 120.602 119.914 0.081 0.000 3.141 844 V HA 0.436 4.553 4.120 -0.004 0.000 0.312 844 V C -1.214 174.945 176.094 0.108 0.000 1.157 844 V CA -1.132 61.240 62.300 0.119 0.000 1.041 844 V CB 1.861 33.752 31.823 0.114 0.000 1.071 844 V HN 0.759 nan 8.190 nan 0.000 0.441 845 Q N 1.550 121.424 119.800 0.124 0.000 2.340 845 Q HA 0.597 4.935 4.340 -0.004 0.000 0.259 845 Q C -0.983 175.132 176.000 0.193 0.000 0.964 845 Q CA -0.348 55.535 55.803 0.133 0.000 0.900 845 Q CB 2.150 30.920 28.738 0.053 0.000 1.228 845 Q HN 0.751 nan 8.270 nan 0.000 0.449 846 L N 3.271 124.591 121.223 0.161 0.000 2.289 846 L HA 0.473 4.810 4.340 -0.004 0.000 0.285 846 L C -1.004 175.917 176.870 0.085 0.000 1.049 846 L CA -0.412 54.487 54.840 0.099 0.000 0.804 846 L CB 0.926 42.970 42.059 -0.026 0.000 1.195 846 L HN 0.539 nan 8.230 nan 0.000 0.428 847 N N 3.271 122.001 118.700 0.050 0.000 2.346 847 N HA 0.345 5.082 4.740 -0.004 0.000 0.289 847 N C -1.382 174.089 175.510 -0.064 0.000 1.027 847 N CA -0.513 52.486 53.050 -0.084 0.000 0.864 847 N CB 2.050 40.399 38.487 -0.230 0.000 1.370 847 N HN 0.311 nan 8.380 nan 0.000 0.481 848 V N 4.018 123.888 119.914 -0.073 0.000 2.439 848 V HA 0.100 4.217 4.120 -0.004 0.000 0.271 848 V C 1.062 177.138 176.094 -0.030 0.000 1.040 848 V CA 0.077 62.365 62.300 -0.020 0.000 1.002 848 V CB 0.908 32.749 31.823 0.030 0.000 1.000 848 V HN 0.736 nan 8.190 nan 0.000 0.477 849 E N 3.670 123.862 120.200 -0.014 0.000 2.140 849 E HA 0.145 4.493 4.350 -0.004 0.000 0.191 849 E C 0.013 176.597 176.600 -0.026 0.000 0.973 849 E CA 0.457 56.839 56.400 -0.030 0.000 0.829 849 E CB 0.593 30.273 29.700 -0.033 0.000 0.781 849 E HN 0.455 nan 8.360 nan 0.000 0.466 850 L N 0.866 122.083 121.223 -0.011 0.000 2.543 850 L HA 0.269 4.606 4.340 -0.004 0.000 0.265 850 L C -1.285 175.584 176.870 -0.001 0.000 0.945 850 L CA -0.351 54.482 54.840 -0.012 0.000 0.869 850 L CB 1.873 43.920 42.059 -0.021 0.000 1.294 850 L HN -0.300 nan 8.230 nan 0.000 0.405 851 K N 3.751 124.148 120.400 -0.005 0.000 2.339 851 K HA 0.574 4.892 4.320 -0.004 0.000 0.286 851 K C -1.088 175.502 176.600 -0.017 0.000 1.050 851 K CA -0.444 55.839 56.287 -0.006 0.000 0.956 851 K CB 1.294 33.790 32.500 -0.008 0.000 0.990 851 K HN 0.385 nan 8.250 nan 0.000 0.475 852 V N 3.120 123.019 119.914 -0.025 0.000 2.378 852 V HA 0.120 4.238 4.120 -0.004 0.000 0.288 852 V C -0.037 176.034 176.094 -0.038 0.000 1.016 852 V CA -0.947 61.335 62.300 -0.031 0.000 0.840 852 V CB 1.582 33.384 31.823 -0.034 0.000 0.994 852 V HN 0.747 nan 8.190 nan 0.000 0.431 853 T N 4.296 118.831 114.554 -0.031 0.000 2.799 853 T HA 0.482 4.829 4.350 -0.004 0.000 0.296 853 T C 1.219 175.898 174.700 -0.034 0.000 0.947 853 T CA 1.061 63.142 62.100 -0.032 0.000 1.141 853 T CB 0.790 69.643 68.868 -0.025 0.000 0.891 853 T HN 1.336 nan 8.240 nan 0.000 0.533 854 G N 3.362 112.138 108.800 -0.040 0.000 2.397 854 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.211 854 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.211 854 G C 0.330 175.201 174.900 -0.049 0.000 1.077 854 G CA 0.027 45.104 45.100 -0.038 0.000 0.649 854 G HN 1.137 nan 8.290 nan 0.000 0.511 855 S N 0.547 116.212 115.700 -0.058 0.000 2.709 855 S HA 0.813 5.280 4.470 -0.004 0.000 0.302 855 S C -3.187 171.348 174.600 -0.108 0.000 1.127 855 S CA -1.393 56.761 58.200 -0.076 0.000 0.905 855 S CB 2.297 65.461 63.200 -0.060 0.000 1.151 855 S HN 0.224 nan 8.310 nan 0.000 0.510 856 P HA 0.192 nan 4.420 nan 0.000 0.265 856 P C -0.633 176.588 177.300 -0.132 0.000 1.187 856 P CA -0.053 62.918 63.100 -0.215 0.000 0.766 856 P CB 0.148 31.679 31.700 -0.281 0.000 0.820 857 N N 1.773 120.408 118.700 -0.109 0.000 2.453 857 N HA 0.091 4.829 4.740 -0.004 0.000 0.253 857 N C -0.261 175.288 175.510 0.064 0.000 1.252 857 N CA -0.158 52.895 53.050 0.005 0.000 0.917 857 N CB -0.079 38.449 38.487 0.067 0.000 1.117 857 N HN 0.235 nan 8.380 nan 0.000 0.442 858 L N 1.246 122.496 121.223 0.046 0.000 2.360 858 L HA 0.405 4.742 4.340 -0.004 0.000 0.276 858 L C 0.407 177.324 176.870 0.080 0.000 1.121 858 L CA 0.090 54.961 54.840 0.052 0.000 0.845 858 L CB 0.063 42.129 42.059 0.012 0.000 1.143 858 L HN 0.638 nan 8.230 nan 0.000 0.452 859 A N 1.745 124.635 122.820 0.118 0.000 2.455 859 A HA 0.741 5.058 4.320 -0.004 0.000 0.300 859 A C -0.243 177.455 177.584 0.190 0.000 1.040 859 A CA -0.535 51.566 52.037 0.108 0.000 0.697 859 A CB 1.242 20.238 19.000 -0.007 0.000 1.265 859 A HN 0.645 nan 8.150 nan 0.000 0.407 860 T N 0.384 115.027 114.554 0.148 0.000 2.909 860 T HA 0.706 5.054 4.350 -0.004 0.000 0.286 860 T C -0.199 174.631 174.700 0.217 0.000 1.002 860 T CA -0.495 61.725 62.100 0.201 0.000 1.074 860 T CB 0.584 69.564 68.868 0.187 0.000 0.984 860 T HN 0.472 nan 8.240 nan 0.000 0.495 861 L N 1.994 123.368 121.223 0.252 0.000 2.346 861 L HA 0.662 5.000 4.340 -0.004 0.000 0.276 861 L C 0.447 177.499 176.870 0.304 0.000 1.006 861 L CA -0.999 54.007 54.840 0.277 0.000 0.817 861 L CB 1.888 44.096 42.059 0.248 0.000 1.272 861 L HN 0.586 nan 8.230 nan 0.000 0.421 862 R N 0.961 121.592 120.500 0.218 0.000 2.744 862 R HA 0.251 4.588 4.340 -0.004 0.000 0.279 862 R C -1.226 175.086 176.300 0.020 0.000 0.977 862 R CA -0.921 55.161 56.100 -0.030 0.000 0.906 862 R CB 2.558 32.816 30.300 -0.070 0.000 1.197 862 R HN 0.599 nan 8.270 nan 0.000 0.463 863 D N 3.240 123.496 120.400 -0.240 0.000 2.417 863 D HA 0.046 4.684 4.640 -0.004 0.000 0.250 863 D C -1.644 174.626 176.300 -0.049 0.000 1.166 863 D CA -1.474 52.503 54.000 -0.037 0.000 0.881 863 D CB 1.528 42.234 40.800 -0.158 0.000 1.164 863 D HN 0.141 nan 8.370 nan 0.000 0.467 864 P HA -0.060 nan 4.420 nan 0.000 0.222 864 P C 0.949 178.222 177.300 -0.044 0.000 1.147 864 P CA 0.937 64.022 63.100 -0.026 0.000 0.790 864 P CB 0.386 32.093 31.700 0.011 0.000 0.780 865 T N -1.604 112.930 114.554 -0.034 0.000 2.904 865 T HA -0.055 4.292 4.350 -0.004 0.000 0.243 865 T C 1.791 176.455 174.700 -0.061 0.000 1.024 865 T CA 1.945 64.023 62.100 -0.038 0.000 1.158 865 T CB -1.080 67.776 68.868 -0.019 0.000 0.867 865 T HN 0.227 nan 8.240 nan 0.000 0.429 866 T N -0.515 113.992 114.554 -0.077 0.000 3.067 866 T HA 0.130 4.477 4.350 -0.004 0.000 0.257 866 T C 0.788 175.413 174.700 -0.126 0.000 1.105 866 T CA 0.227 62.270 62.100 -0.095 0.000 1.104 866 T CB -0.113 68.695 68.868 -0.100 0.000 0.925 866 T HN 0.164 nan 8.240 nan 0.000 0.498 867 K N -0.018 120.289 120.400 -0.154 0.000 3.341 867 K HA -0.120 4.198 4.320 -0.004 0.000 0.305 867 K C 0.112 176.585 176.600 -0.213 0.000 1.270 867 K CA 0.553 56.733 56.287 -0.179 0.000 0.897 867 K CB -2.787 29.623 32.500 -0.149 0.000 1.264 867 K HN 0.547 nan 8.250 nan 0.000 0.468 868 V N 2.502 122.241 119.914 -0.292 0.000 2.521 868 V HA 0.055 4.173 4.120 -0.004 0.000 0.286 868 V C 0.421 176.205 176.094 -0.516 0.000 1.034 868 V CA -0.227 61.857 62.300 -0.360 0.000 1.045 868 V CB 0.956 32.557 31.823 -0.369 0.000 0.974 868 V HN 0.226 nan 8.190 nan 0.000 0.480 869 D N 6.053 126.273 120.400 -0.300 0.000 2.339 869 D HA 0.063 4.700 4.640 -0.004 0.000 0.256 869 D C 0.667 176.857 176.300 -0.184 0.000 1.214 869 D CA 0.149 54.040 54.000 -0.181 0.000 0.877 869 D CB 0.743 41.529 40.800 -0.023 0.000 1.111 869 D HN 0.513 nan 8.370 nan 0.000 0.478 870 F N 2.463 122.443 119.950 0.049 0.000 2.146 870 F HA 0.036 4.561 4.527 -0.003 0.000 0.298 870 F C 2.568 178.420 175.800 0.086 0.000 1.096 870 F CA 1.196 59.245 58.000 0.083 0.000 1.275 870 F CB -0.630 38.456 39.000 0.143 0.000 1.008 870 F HN 0.541 nan 8.300 nan 0.000 0.480 871 G N -0.505 108.446 108.800 0.251 0.000 2.418 871 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.217 871 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.217 871 G C 1.738 176.597 174.900 -0.068 0.000 1.158 871 G CA 0.843 46.006 45.100 0.105 0.000 0.771 871 G HN 0.283 nan 8.290 nan 0.000 0.545 872 K N 0.026 120.276 120.400 -0.250 0.000 2.097 872 K HA -0.086 4.232 4.320 -0.004 0.000 0.205 872 K C 2.501 178.931 176.600 -0.282 0.000 1.050 872 K CA 1.374 57.290 56.287 -0.618 0.000 0.938 872 K CB -0.171 31.937 32.500 -0.653 0.000 0.718 872 K HN 0.438 nan 8.250 nan 0.000 0.442 873 Q N 0.718 120.438 119.800 -0.133 0.000 2.096 873 Q HA -0.174 4.163 4.340 -0.004 0.000 0.204 873 Q C 2.027 178.021 176.000 -0.011 0.000 0.982 873 Q CA 1.585 57.356 55.803 -0.054 0.000 0.850 873 Q CB -0.075 28.663 28.738 0.001 0.000 0.901 873 Q HN 0.356 nan 8.270 nan 0.000 0.422 874 L N -0.351 120.882 121.223 0.015 0.000 2.083 874 L HA -0.178 4.160 4.340 -0.004 0.000 0.209 874 L C 2.364 179.241 176.870 0.010 0.000 1.083 874 L CA 0.725 55.583 54.840 0.029 0.000 0.752 874 L CB -0.408 41.667 42.059 0.028 0.000 0.899 874 L HN 0.161 nan 8.230 nan 0.000 0.433 875 V N 0.131 120.023 119.914 -0.037 0.000 2.358 875 V HA -0.250 3.868 4.120 -0.004 0.000 0.246 875 V C 2.697 178.802 176.094 0.019 0.000 1.047 875 V CA 1.801 64.095 62.300 -0.010 0.000 1.035 875 V CB -0.879 30.886 31.823 -0.097 0.000 0.658 875 V HN 0.479 nan 8.190 nan 0.000 0.452 876 A N -0.614 122.185 122.820 -0.035 0.000 2.066 876 A HA -0.150 4.168 4.320 -0.004 0.000 0.218 876 A C 2.040 179.636 177.584 0.021 0.000 1.157 876 A CA 1.328 53.352 52.037 -0.022 0.000 0.670 876 A CB -0.360 18.606 19.000 -0.056 0.000 0.804 876 A HN 0.633 nan 8.150 nan 0.000 0.453 877 E N -1.439 118.785 120.200 0.040 0.000 2.479 877 E HA 0.257 4.604 4.350 -0.004 0.000 0.193 877 E C 1.040 177.701 176.600 0.102 0.000 1.049 877 E CA 0.235 56.671 56.400 0.060 0.000 0.870 877 E CB -0.014 29.717 29.700 0.051 0.000 0.944 877 E HN 0.678 nan 8.360 nan 0.000 0.492 878 G N 1.244 110.135 108.800 0.152 0.000 2.160 878 G HA2 -0.289 3.668 3.960 -0.004 0.000 0.251 878 G HA3 -0.289 3.668 3.960 -0.004 0.000 0.251 878 G C 0.702 175.653 174.900 0.085 0.000 1.008 878 G CA 0.372 45.617 45.100 0.243 0.000 0.724 878 G HN 0.283 nan 8.290 nan 0.000 0.514 879 L N -0.979 120.278 121.223 0.056 0.000 2.354 879 L HA 0.359 4.697 4.340 -0.004 0.000 0.212 879 L C 1.447 178.310 176.870 -0.012 0.000 1.091 879 L CA 1.054 55.903 54.840 0.015 0.000 0.828 879 L CB 0.031 42.111 42.059 0.034 0.000 0.973 879 L HN 0.468 nan 8.230 nan 0.000 0.461 880 V N -3.151 116.766 119.914 0.005 0.000 3.167 880 V HA 0.533 4.651 4.120 -0.004 0.000 0.310 880 V C -0.639 175.473 176.094 0.031 0.000 1.207 880 V CA -1.113 61.183 62.300 -0.006 0.000 1.059 880 V CB 2.275 34.095 31.823 -0.005 0.000 1.079 880 V HN -0.082 nan 8.190 nan 0.000 0.446 881 L N 1.448 122.688 121.223 0.029 0.000 2.352 881 L HA 0.906 5.243 4.340 -0.004 0.000 0.269 881 L C 0.450 177.387 176.870 0.111 0.000 1.034 881 L CA -0.589 54.301 54.840 0.084 0.000 0.806 881 L CB 1.703 43.787 42.059 0.042 0.000 1.244 881 L HN 1.004 nan 8.230 nan 0.000 0.447 882 A N 1.098 124.010 122.820 0.153 0.000 2.306 882 A HA 0.474 4.792 4.320 -0.004 0.000 0.314 882 A C -0.440 177.217 177.584 0.122 0.000 1.164 882 A CA -0.531 51.618 52.037 0.186 0.000 0.822 882 A CB 0.482 19.634 19.000 0.253 0.000 1.130 882 A HN 0.749 nan 8.150 nan 0.000 0.496 883 E N 0.670 120.924 120.200 0.089 0.000 2.354 883 E HA 0.246 4.594 4.350 -0.004 0.000 0.269 883 E C -0.540 176.079 176.600 0.032 0.000 1.036 883 E CA -0.261 56.166 56.400 0.044 0.000 0.876 883 E CB 0.815 30.525 29.700 0.016 0.000 1.009 883 E HN 0.548 nan 8.360 nan 0.000 0.416 884 Q N 3.552 123.368 119.800 0.028 0.000 2.360 884 Q HA 0.220 4.558 4.340 -0.004 0.000 0.254 884 Q C -1.157 174.844 176.000 0.003 0.000 0.975 884 Q CA -0.015 55.798 55.803 0.017 0.000 0.912 884 Q CB 0.544 29.297 28.738 0.025 0.000 1.212 884 Q HN 0.351 nan 8.270 nan 0.000 0.452 885 R N 1.676 122.170 120.500 -0.009 0.000 2.888 885 R HA 0.639 4.977 4.340 -0.004 0.000 0.266 885 R C 0.467 176.758 176.300 -0.015 0.000 1.020 885 R CA -0.551 55.540 56.100 -0.015 0.000 0.963 885 R CB 1.598 31.882 30.300 -0.026 0.000 1.197 885 R HN 0.754 nan 8.270 nan 0.000 0.481 886 G N 0.271 109.063 108.800 -0.014 0.000 2.921 886 G HA2 0.005 3.962 3.960 -0.004 0.000 0.213 886 G HA3 0.005 3.962 3.960 -0.004 0.000 0.213 886 G C -0.190 174.701 174.900 -0.015 0.000 1.143 886 G CA -0.132 44.961 45.100 -0.012 0.000 0.764 886 G HN 0.433 nan 8.290 nan 0.000 0.542 887 E N 0.254 120.442 120.200 -0.019 0.000 2.413 887 E HA 0.262 4.609 4.350 -0.004 0.000 0.263 887 E C 1.028 177.615 176.600 -0.022 0.000 1.015 887 E CA 0.141 56.529 56.400 -0.020 0.000 0.916 887 E CB 0.959 30.645 29.700 -0.024 0.000 0.947 887 E HN 0.107 nan 8.360 nan 0.000 0.440 888 R N 2.176 122.664 120.500 -0.019 0.000 2.317 888 R HA 0.037 4.374 4.340 -0.004 0.000 0.208 888 R C 1.384 177.672 176.300 -0.020 0.000 0.914 888 R CA 0.137 56.226 56.100 -0.018 0.000 1.060 888 R CB 0.187 30.479 30.300 -0.013 0.000 1.015 888 R HN 0.345 nan 8.270 nan 0.000 0.498 889 K N 0.669 121.055 120.400 -0.024 0.000 2.288 889 K HA 0.003 4.320 4.320 -0.004 0.000 0.201 889 K C 1.206 177.784 176.600 -0.037 0.000 1.048 889 K CA 0.828 57.098 56.287 -0.028 0.000 0.956 889 K CB 0.311 32.795 32.500 -0.028 0.000 0.746 889 K HN 0.176 nan 8.250 nan 0.000 0.461 890 L N -0.164 121.034 121.223 -0.042 0.000 2.664 890 L HA 0.068 4.406 4.340 -0.004 0.000 0.233 890 L C 1.808 178.643 176.870 -0.058 0.000 1.113 890 L CA -0.143 54.660 54.840 -0.061 0.000 0.896 890 L CB 0.122 42.139 42.059 -0.071 0.000 1.163 890 L HN -0.045 nan 8.230 nan 0.000 0.497 891 K N 1.637 122.015 120.400 -0.036 0.000 2.015 891 K HA -0.259 4.059 4.320 -0.004 0.000 0.216 891 K C 1.732 178.320 176.600 -0.020 0.000 1.052 891 K CA 2.082 58.354 56.287 -0.025 0.000 0.937 891 K CB -0.078 32.412 32.500 -0.015 0.000 0.719 891 K HN 0.273 nan 8.250 nan 0.000 0.446 892 E N -0.271 119.919 120.200 -0.016 0.000 2.077 892 E HA -0.165 4.182 4.350 -0.004 0.000 0.193 892 E C 2.030 178.630 176.600 0.001 0.000 0.989 892 E CA 1.270 57.669 56.400 -0.001 0.000 0.800 892 E CB -0.188 29.515 29.700 0.005 0.000 0.746 892 E HN 0.237 nan 8.360 nan 0.000 0.452 893 L N 0.381 121.583 121.223 -0.035 0.000 2.083 893 L HA -0.156 4.182 4.340 -0.004 0.000 0.209 893 L C 2.167 178.961 176.870 -0.128 0.000 1.083 893 L CA 1.129 55.916 54.840 -0.088 0.000 0.752 893 L CB -0.109 41.833 42.059 -0.195 0.000 0.899 893 L HN -0.017 nan 8.230 nan 0.000 0.433 894 V N -0.302 119.550 119.914 -0.102 0.000 2.295 894 V HA -0.297 3.821 4.120 -0.004 0.000 0.246 894 V C 2.176 178.286 176.094 0.027 0.000 1.049 894 V CA 2.005 64.272 62.300 -0.056 0.000 1.024 894 V CB -0.688 31.109 31.823 -0.044 0.000 0.648 894 V HN 0.460 nan 8.190 nan 0.000 0.447 895 D N -0.509 119.907 120.400 0.026 0.000 2.117 895 D HA -0.179 4.459 4.640 -0.004 0.000 0.197 895 D C 2.307 178.651 176.300 0.073 0.000 0.987 895 D CA 1.195 55.220 54.000 0.041 0.000 0.829 895 D CB -0.251 40.564 40.800 0.025 0.000 0.961 895 D HN 0.510 nan 8.370 nan 0.000 0.460 896 Q N -0.741 119.121 119.800 0.103 0.000 2.084 896 Q HA -0.156 4.182 4.340 -0.004 0.000 0.202 896 Q C 1.955 178.090 176.000 0.224 0.000 0.978 896 Q CA 1.006 56.897 55.803 0.148 0.000 0.844 896 Q CB -0.125 28.716 28.738 0.173 0.000 0.898 896 Q HN 0.353 nan 8.270 nan 0.000 0.426 897 Y N 0.709 121.015 120.300 0.010 0.000 2.293 897 Y HA -0.163 4.384 4.550 -0.004 0.000 0.291 897 Y C 2.247 178.157 175.900 0.017 0.000 1.137 897 Y CA 1.107 59.217 58.100 0.017 0.000 1.202 897 Y CB -0.245 38.229 38.460 0.023 0.000 0.990 897 Y HN 0.003 nan 8.280 nan 0.000 0.537 898 K N 0.651 121.153 120.400 0.169 0.000 2.057 898 K HA -0.131 4.186 4.320 -0.004 0.000 0.207 898 K C 2.173 178.795 176.600 0.037 0.000 1.049 898 K CA 1.457 57.797 56.287 0.088 0.000 0.931 898 K CB -0.481 32.056 32.500 0.062 0.000 0.714 898 K HN 0.140 nan 8.250 nan 0.000 0.440 899 A N 0.522 123.361 122.820 0.033 0.000 1.930 899 A HA 0.018 4.336 4.320 -0.004 0.000 0.217 899 A C 2.380 179.948 177.584 -0.027 0.000 1.175 899 A CA 1.768 53.803 52.037 -0.003 0.000 0.627 899 A CB -1.025 17.978 19.000 0.004 0.000 0.815 899 A HN 0.446 nan 8.150 nan 0.000 0.443 900 A N -0.635 122.172 122.820 -0.021 0.000 1.902 900 A HA -0.246 4.072 4.320 -0.004 0.000 0.217 900 A C 2.218 179.772 177.584 -0.050 0.000 1.181 900 A CA 1.891 53.894 52.037 -0.056 0.000 0.623 900 A CB -0.616 18.315 19.000 -0.114 0.000 0.818 900 A HN 0.667 nan 8.150 nan 0.000 0.443 901 Q N -0.937 118.853 119.800 -0.017 0.000 2.079 901 Q HA -0.204 4.134 4.340 -0.004 0.000 0.200 901 Q C 1.952 177.844 176.000 -0.179 0.000 0.974 901 Q CA 1.464 57.266 55.803 -0.001 0.000 0.840 901 Q CB -0.141 28.659 28.738 0.103 0.000 0.898 901 Q HN 0.585 nan 8.270 nan 0.000 0.430 902 E N 0.333 120.436 120.200 -0.161 0.000 2.070 902 E HA -0.214 4.134 4.350 -0.004 0.000 0.197 902 E C 1.847 178.294 176.600 -0.256 0.000 1.004 902 E CA 1.370 57.633 56.400 -0.229 0.000 0.805 902 E CB -0.315 29.307 29.700 -0.130 0.000 0.744 902 E HN 0.496 nan 8.360 nan 0.000 0.451 903 A N 0.956 123.675 122.820 -0.168 0.000 1.972 903 A HA -0.066 4.252 4.320 -0.004 0.000 0.219 903 A C 2.352 179.837 177.584 -0.164 0.000 1.169 903 A CA 1.952 53.907 52.037 -0.137 0.000 0.635 903 A CB -0.407 18.543 19.000 -0.084 0.000 0.810 903 A HN 0.273 nan 8.150 nan 0.000 0.446 904 A N -0.330 122.370 122.820 -0.200 0.000 1.897 904 A HA -0.087 4.230 4.320 -0.004 0.000 0.215 904 A C 2.224 179.510 177.584 -0.497 0.000 1.181 904 A CA 1.496 53.419 52.037 -0.190 0.000 0.620 904 A CB -0.459 18.535 19.000 -0.011 0.000 0.821 904 A HN 0.545 nan 8.150 nan 0.000 0.443 905 R N -0.222 119.677 120.500 -1.002 0.000 2.070 905 R HA -0.113 4.225 4.340 -0.004 0.000 0.233 905 R C 1.876 177.797 176.300 -0.633 0.000 1.137 905 R CA 1.965 57.218 56.100 -1.411 0.000 0.945 905 R CB -0.446 28.913 30.300 -1.569 0.000 0.845 905 R HN 0.279 nan 8.270 nan 0.000 0.430 906 V N 0.926 120.612 119.914 -0.379 0.000 2.490 906 V HA -0.167 3.950 4.120 -0.004 0.000 0.250 906 V C 2.198 178.294 176.094 0.002 0.000 1.061 906 V CA 1.814 64.026 62.300 -0.147 0.000 1.064 906 V CB -0.500 31.257 31.823 -0.110 0.000 0.670 906 V HN 0.536 nan 8.190 nan 0.000 0.461 907 A N -1.895 120.901 122.820 -0.040 0.000 2.238 907 A HA 0.012 4.330 4.320 -0.004 0.000 0.208 907 A C 0.878 178.559 177.584 0.162 0.000 1.177 907 A CA 0.255 52.322 52.037 0.050 0.000 0.804 907 A CB -0.659 18.347 19.000 0.010 0.000 0.823 907 A HN 0.731 nan 8.150 nan 0.000 0.482 908 H N -1.696 117.379 119.070 0.008 0.000 2.692 908 H HA -0.128 4.425 4.556 -0.005 0.000 0.316 908 H C -0.575 174.841 175.328 0.148 0.000 1.176 908 H CA 0.721 56.833 56.048 0.107 0.000 1.142 908 H CB -1.952 27.855 29.762 0.076 0.000 1.475 908 H HN 0.470 nan 8.280 nan 0.000 0.423 909 L N -0.450 120.916 121.223 0.238 0.000 2.292 909 L HA 0.468 4.806 4.340 -0.004 0.000 0.284 909 L C 1.601 178.611 176.870 0.234 0.000 1.065 909 L CA 0.150 55.115 54.840 0.210 0.000 0.806 909 L CB 1.232 43.389 42.059 0.163 0.000 1.175 909 L HN 0.606 nan 8.230 nan 0.000 0.431 910 A N 3.965 126.868 122.820 0.137 0.000 5.123 910 A HA -0.352 3.966 4.320 -0.004 0.000 0.337 910 A C 1.428 179.025 177.584 0.022 0.000 1.775 910 A CA 2.146 54.227 52.037 0.072 0.000 0.704 910 A CB -1.612 17.420 19.000 0.053 0.000 1.426 910 A HN 0.994 nan 8.150 nan 0.000 0.391 911 I N -3.554 116.963 120.570 -0.088 0.000 2.700 911 I HA -0.109 4.058 4.170 -0.004 0.000 0.261 911 I C 1.897 177.825 176.117 -0.314 0.000 1.219 911 I CA 2.263 63.410 61.300 -0.254 0.000 1.463 911 I CB -0.417 37.332 38.000 -0.418 0.000 1.092 911 I HN 0.600 nan 8.210 nan 0.000 0.452 912 W N 1.963 123.244 121.300 -0.033 0.000 3.290 912 W HA 0.272 4.932 4.660 0.000 0.000 0.287 912 W C 1.573 178.057 176.519 -0.058 0.000 1.288 912 W CA -0.545 56.745 57.345 -0.092 0.000 1.725 912 W CB 0.035 29.404 29.460 -0.151 0.000 1.103 912 W HN -0.048 nan 8.180 nan 0.000 0.670 913 K N 0.000 120.522 120.400 0.203 0.000 2.780 913 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 913 K CA 0.000 56.428 56.287 0.235 0.000 0.838 913 K CB 0.000 32.581 32.500 0.136 0.000 1.064 913 K HN 0.000 nan 8.250 nan 0.000 0.543