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 1i38_1_A DATA FIRST_RESID 672 DATA SEQUENCE IFLNVLEAIE PGVVCAGHDN NQPDSFAALL SSLNELGERQ LVHVVKWAKA DATA SEQUENCE LPGFRNLHVD DQMAVIQYSW MGLMVFAMGW RSFTNVNSRM LYFAPDLVFN DATA SEQUENCE EYRMHKSRMY SQCVRMRHLS QEFGWLQITP QEFLCMKALL LFSIIPVDGL DATA SEQUENCE KNQKFFDELR MNYIKELDRI IACKRKNPTS CSRRFYQLTK LLDSVQPIAR DATA SEQUENCE ELHQFAFDLL IKSHMVSVDF PEMMAEIISV QVPKILSGKV KPIYFHT 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 672 I HA 0.000 nan 4.170 nan 0.000 0.288 672 I C 0.000 176.169 176.117 0.086 0.000 1.063 672 I CA 0.000 61.338 61.300 0.064 0.000 1.566 672 I CB 0.000 38.033 38.000 0.056 0.000 1.214 673 F N 2.716 122.643 119.950 -0.038 0.000 2.126 673 F HA -0.108 4.212 4.527 -0.344 0.000 0.299 673 F C 2.044 177.826 175.800 -0.030 0.000 1.096 673 F CA 2.030 59.994 58.000 -0.059 0.000 1.255 673 F CB -0.063 38.873 39.000 -0.107 0.000 0.997 673 F HN -0.063 nan 8.300 nan 0.000 0.479 674 L N -0.026 121.175 121.223 -0.037 0.000 2.217 674 L HA -0.211 3.923 4.340 -0.343 0.000 0.211 674 L C 2.195 179.006 176.870 -0.099 0.000 1.107 674 L CA 0.743 55.518 54.840 -0.109 0.000 0.783 674 L CB -0.651 41.420 42.059 0.020 0.000 0.919 674 L HN 0.145 nan 8.230 nan 0.000 0.442 675 N N -0.382 118.287 118.700 -0.051 0.000 2.084 675 N HA -0.160 4.374 4.740 -0.343 0.000 0.190 675 N C 1.851 177.329 175.510 -0.054 0.000 1.030 675 N CA 1.456 54.487 53.050 -0.030 0.000 0.849 675 N CB -0.453 38.030 38.487 -0.006 0.000 1.012 675 N HN 0.111 nan 8.380 nan 0.000 0.423 676 V N 1.530 121.388 119.914 -0.094 0.000 2.233 676 V HA -0.208 3.706 4.120 -0.343 0.000 0.247 676 V C 2.412 178.440 176.094 -0.110 0.000 1.050 676 V CA 1.272 63.511 62.300 -0.102 0.000 1.010 676 V CB -0.643 31.103 31.823 -0.129 0.000 0.637 676 V HN 0.133 nan 8.190 nan 0.000 0.444 677 L N -0.024 121.074 121.223 -0.209 0.000 2.043 677 L HA -0.218 3.916 4.340 -0.343 0.000 0.212 677 L C 2.460 179.328 176.870 -0.005 0.000 1.075 677 L CA 1.896 56.669 54.840 -0.113 0.000 0.752 677 L CB -1.039 40.886 42.059 -0.223 0.000 0.891 677 L HN 0.418 nan 8.230 nan 0.000 0.432 678 E N -1.109 119.075 120.200 -0.027 0.000 2.072 678 E HA -0.176 3.968 4.350 -0.343 0.000 0.191 678 E C 2.268 178.888 176.600 0.034 0.000 0.985 678 E CA 1.104 57.513 56.400 0.016 0.000 0.801 678 E CB -0.261 29.447 29.700 0.012 0.000 0.750 678 E HN 0.512 nan 8.360 nan 0.000 0.452 679 A N 1.462 124.293 122.820 0.019 0.000 1.930 679 A HA -0.120 3.995 4.320 -0.343 0.000 0.217 679 A C 2.164 179.781 177.584 0.054 0.000 1.175 679 A CA 1.165 53.219 52.037 0.029 0.000 0.627 679 A CB -0.666 18.341 19.000 0.012 0.000 0.815 679 A HN 0.409 nan 8.150 nan 0.000 0.443 680 I N -2.731 117.883 120.570 0.075 0.000 3.875 680 I HA 0.277 4.241 4.170 -0.343 0.000 0.329 680 I C 0.352 176.625 176.117 0.261 0.000 1.295 680 I CA -0.213 61.170 61.300 0.139 0.000 1.129 680 I CB -0.090 37.964 38.000 0.090 0.000 1.008 680 I HN 0.061 nan 8.210 nan 0.000 0.413 681 E N 4.960 125.267 120.200 0.178 0.000 2.292 681 E HA 0.208 4.353 4.350 -0.343 0.000 0.265 681 E C -1.823 174.826 176.600 0.082 0.000 1.093 681 E CA -1.926 54.549 56.400 0.125 0.000 0.922 681 E CB 0.324 30.070 29.700 0.077 0.000 1.001 681 E HN 0.314 nan 8.360 nan 0.000 0.444 682 P HA 0.058 nan 4.420 nan 0.000 0.269 682 P C 0.221 177.498 177.300 -0.038 0.000 1.211 682 P CA -0.151 62.962 63.100 0.022 0.000 0.781 682 P CB 0.838 32.525 31.700 -0.022 0.000 0.877 683 G N 0.241 109.000 108.800 -0.068 0.000 2.630 683 G HA2 0.441 4.196 3.960 -0.343 0.000 0.223 683 G HA3 0.441 4.196 3.960 -0.343 0.000 0.223 683 G C -0.163 174.674 174.900 -0.105 0.000 1.434 683 G CA -0.381 44.685 45.100 -0.057 0.000 1.057 683 G HN 0.575 nan 8.290 nan 0.000 0.570 684 V N -1.451 118.428 119.914 -0.058 0.000 2.614 684 V HA 0.597 4.511 4.120 -0.343 0.000 0.291 684 V C -0.346 175.702 176.094 -0.076 0.000 1.049 684 V CA -0.674 61.604 62.300 -0.038 0.000 1.038 684 V CB 1.007 32.838 31.823 0.013 0.000 0.980 684 V HN 0.372 nan 8.190 nan 0.000 0.481 685 V N 5.034 124.907 119.914 -0.069 0.000 2.444 685 V HA 0.389 4.304 4.120 -0.343 0.000 0.294 685 V C 0.218 176.311 176.094 -0.001 0.000 1.022 685 V CA -0.379 61.887 62.300 -0.056 0.000 0.850 685 V CB 1.213 32.977 31.823 -0.099 0.000 0.992 685 V HN 1.176 nan 8.190 nan 0.000 0.426 686 C N 3.084 122.394 119.300 0.017 0.000 2.382 686 C HA 0.651 4.905 4.460 -0.343 0.000 0.363 686 C C 1.642 176.645 174.990 0.021 0.000 1.213 686 C CA 0.123 59.151 59.018 0.016 0.000 2.363 686 C CB 1.294 29.047 27.740 0.022 0.000 2.397 686 C HN 1.008 nan 8.230 nan 0.000 0.573 687 A N 0.784 123.614 122.820 0.016 0.000 2.220 687 A HA 0.464 4.578 4.320 -0.343 0.000 0.211 687 A C 1.565 179.171 177.584 0.036 0.000 1.176 687 A CA 0.879 52.924 52.037 0.014 0.000 0.834 687 A CB -0.733 18.259 19.000 -0.014 0.000 0.868 687 A HN 2.106 nan 8.150 nan 0.000 0.488 688 G N -0.239 108.588 108.800 0.046 0.000 2.198 688 G HA2 -0.283 3.472 3.960 -0.343 0.000 0.257 688 G HA3 -0.283 3.472 3.960 -0.343 0.000 0.257 688 G C 0.005 174.942 174.900 0.061 0.000 1.042 688 G CA 0.428 45.551 45.100 0.039 0.000 0.791 688 G HN 0.946 nan 8.290 nan 0.000 0.502 689 H N 0.457 119.517 119.070 -0.017 0.000 2.580 689 H HA 0.407 4.758 4.556 -0.342 0.000 0.322 689 H C -0.673 174.650 175.328 -0.009 0.000 1.082 689 H CA -0.225 55.814 56.048 -0.015 0.000 1.383 689 H CB 1.219 30.977 29.762 -0.007 0.000 1.450 689 H HN 0.162 nan 8.280 nan 0.000 0.505 690 D N 3.751 123.788 120.400 -0.605 0.000 2.336 690 D HA -0.011 4.423 4.640 -0.343 0.000 0.249 690 D C 0.377 176.280 176.300 -0.662 0.000 1.213 690 D CA -0.101 53.626 54.000 -0.455 0.000 0.870 690 D CB 0.325 40.964 40.800 -0.269 0.000 1.076 690 D HN 0.575 nan 8.370 nan 0.000 0.483 691 N N 2.692 121.199 118.700 -0.321 0.000 2.398 691 N HA -0.082 4.453 4.740 -0.343 0.000 0.188 691 N C 1.206 176.673 175.510 -0.072 0.000 1.122 691 N CA 0.294 53.263 53.050 -0.135 0.000 0.866 691 N CB 0.163 38.652 38.487 0.004 0.000 0.970 691 N HN 0.596 nan 8.380 nan 0.000 0.462 692 N N 0.607 119.250 118.700 -0.094 0.000 2.395 692 N HA -0.061 4.474 4.740 -0.343 0.000 0.175 692 N C 1.137 176.620 175.510 -0.045 0.000 1.029 692 N CA 0.404 53.423 53.050 -0.052 0.000 0.897 692 N CB 0.015 38.473 38.487 -0.048 0.000 0.991 692 N HN 0.112 nan 8.380 nan 0.000 0.441 693 Q N 0.975 120.731 119.800 -0.073 0.000 2.354 693 Q HA 0.318 4.453 4.340 -0.343 0.000 0.244 693 Q C -2.273 173.730 176.000 0.005 0.000 0.969 693 Q CA -1.976 53.804 55.803 -0.039 0.000 0.885 693 Q CB 1.197 29.899 28.738 -0.061 0.000 1.241 693 Q HN 0.367 nan 8.270 nan 0.000 0.461 694 P HA 0.033 nan 4.420 nan 0.000 0.271 694 P C -0.982 176.379 177.300 0.102 0.000 1.218 694 P CA -0.244 62.898 63.100 0.070 0.000 0.780 694 P CB 0.581 32.320 31.700 0.065 0.000 0.901 695 D N 1.368 121.854 120.400 0.142 0.000 2.429 695 D HA 0.073 4.508 4.640 -0.343 0.000 0.253 695 D C 0.709 177.057 176.300 0.079 0.000 1.294 695 D CA 0.618 54.688 54.000 0.116 0.000 1.063 695 D CB -0.378 40.506 40.800 0.140 0.000 1.096 695 D HN 0.279 nan 8.370 nan 0.000 0.516 696 S N 0.722 116.467 115.700 0.075 0.000 2.565 696 S HA 0.268 4.533 4.470 -0.343 0.000 0.290 696 S C 1.070 175.722 174.600 0.087 0.000 1.150 696 S CA -0.910 57.342 58.200 0.087 0.000 1.058 696 S CB 1.382 64.633 63.200 0.086 0.000 1.032 696 S HN 0.265 nan 8.310 nan 0.000 0.510 697 F N 2.757 122.703 119.950 -0.007 0.000 2.063 697 F HA -0.167 4.154 4.527 -0.344 0.000 0.298 697 F C 2.368 178.181 175.800 0.021 0.000 1.109 697 F CA 2.289 60.292 58.000 0.004 0.000 1.212 697 F CB -1.016 37.993 39.000 0.014 0.000 0.973 697 F HN 0.779 nan 8.300 nan 0.000 0.480 698 A N 0.144 122.933 122.820 -0.051 0.000 1.972 698 A HA 0.008 4.122 4.320 -0.343 0.000 0.219 698 A C 2.397 179.897 177.584 -0.141 0.000 1.169 698 A CA 1.757 53.701 52.037 -0.155 0.000 0.635 698 A CB -1.527 17.482 19.000 0.016 0.000 0.810 698 A HN 0.583 nan 8.150 nan 0.000 0.446 699 A N -0.502 122.288 122.820 -0.051 0.000 1.855 699 A HA 0.056 4.170 4.320 -0.343 0.000 0.215 699 A C 1.988 179.563 177.584 -0.016 0.000 1.191 699 A CA 1.611 53.656 52.037 0.013 0.000 0.613 699 A CB -0.574 18.480 19.000 0.091 0.000 0.829 699 A HN 0.374 nan 8.150 nan 0.000 0.442 700 L N -0.322 120.851 121.223 -0.083 0.000 2.017 700 L HA -0.119 4.015 4.340 -0.343 0.000 0.208 700 L C 2.369 179.138 176.870 -0.169 0.000 1.073 700 L CA 1.264 56.029 54.840 -0.125 0.000 0.745 700 L CB -0.820 41.175 42.059 -0.108 0.000 0.894 700 L HN 0.260 nan 8.230 nan 0.000 0.432 701 L N -1.374 119.669 121.223 -0.299 0.000 2.217 701 L HA -0.093 4.041 4.340 -0.343 0.000 0.211 701 L C 2.442 179.103 176.870 -0.348 0.000 1.107 701 L CA 1.186 55.807 54.840 -0.365 0.000 0.783 701 L CB -1.196 40.517 42.059 -0.577 0.000 0.919 701 L HN 0.291 nan 8.230 nan 0.000 0.442 702 S N -0.642 114.892 115.700 -0.277 0.000 2.387 702 S HA -0.100 4.165 4.470 -0.343 0.000 0.226 702 S C 2.192 176.691 174.600 -0.167 0.000 1.026 702 S CA 1.161 59.227 58.200 -0.224 0.000 0.972 702 S CB 0.105 63.229 63.200 -0.127 0.000 0.814 702 S HN 0.373 nan 8.310 nan 0.000 0.477 703 S N 1.731 117.361 115.700 -0.118 0.000 2.368 703 S HA 0.090 4.354 4.470 -0.343 0.000 0.224 703 S C 1.804 176.302 174.600 -0.171 0.000 1.029 703 S CA 0.758 58.910 58.200 -0.081 0.000 0.988 703 S CB -0.377 62.806 63.200 -0.029 0.000 0.838 703 S HN 0.343 nan 8.310 nan 0.000 0.462 704 L N 1.609 122.672 121.223 -0.267 0.000 2.017 704 L HA -0.176 3.958 4.340 -0.343 0.000 0.208 704 L C 2.165 178.896 176.870 -0.231 0.000 1.073 704 L CA 1.284 55.915 54.840 -0.349 0.000 0.745 704 L CB -0.755 41.027 42.059 -0.463 0.000 0.894 704 L HN 0.395 nan 8.230 nan 0.000 0.432 705 N N -0.473 118.073 118.700 -0.256 0.000 2.069 705 N HA -0.265 4.269 4.740 -0.343 0.000 0.191 705 N C 1.796 177.225 175.510 -0.135 0.000 1.031 705 N CA 1.276 54.178 53.050 -0.246 0.000 0.852 705 N CB -0.038 38.165 38.487 -0.473 0.000 1.018 705 N HN 0.236 nan 8.380 nan 0.000 0.423 706 E N 1.392 121.519 120.200 -0.121 0.000 2.077 706 E HA -0.159 3.986 4.350 -0.343 0.000 0.193 706 E C 1.846 178.423 176.600 -0.039 0.000 0.989 706 E CA 0.720 57.082 56.400 -0.063 0.000 0.800 706 E CB -0.328 29.346 29.700 -0.045 0.000 0.746 706 E HN 0.241 nan 8.360 nan 0.000 0.452 707 L N 0.061 121.251 121.223 -0.056 0.000 2.079 707 L HA 0.004 4.138 4.340 -0.343 0.000 0.210 707 L C 2.133 179.007 176.870 0.006 0.000 1.081 707 L CA 2.395 57.218 54.840 -0.028 0.000 0.752 707 L CB -1.049 40.967 42.059 -0.073 0.000 0.896 707 L HN 0.244 nan 8.230 nan 0.000 0.433 708 G N -1.150 107.648 108.800 -0.003 0.000 2.421 708 G HA2 -0.343 3.411 3.960 -0.343 0.000 0.216 708 G HA3 -0.343 3.411 3.960 -0.343 0.000 0.216 708 G C 1.482 176.389 174.900 0.012 0.000 1.171 708 G CA 0.852 45.983 45.100 0.051 0.000 0.775 708 G HN 0.469 nan 8.290 nan 0.000 0.543 709 E N 0.482 120.671 120.200 -0.019 0.000 2.077 709 E HA -0.080 4.065 4.350 -0.343 0.000 0.193 709 E C 2.664 179.263 176.600 -0.003 0.000 0.989 709 E CA 1.021 57.401 56.400 -0.033 0.000 0.800 709 E CB -0.141 29.543 29.700 -0.028 0.000 0.746 709 E HN 0.425 nan 8.360 nan 0.000 0.452 710 R N -0.288 120.229 120.500 0.028 0.000 2.081 710 R HA -0.100 4.034 4.340 -0.343 0.000 0.235 710 R C 2.540 178.941 176.300 0.170 0.000 1.131 710 R CA 1.596 57.742 56.100 0.078 0.000 0.960 710 R CB -0.230 30.122 30.300 0.087 0.000 0.856 710 R HN 0.303 nan 8.270 nan 0.000 0.436 711 Q N 0.236 120.125 119.800 0.149 0.000 2.245 711 Q HA -0.071 4.063 4.340 -0.343 0.000 0.201 711 Q C 1.993 178.089 176.000 0.160 0.000 0.955 711 Q CA 0.500 56.415 55.803 0.188 0.000 0.870 711 Q CB 0.074 28.890 28.738 0.130 0.000 0.945 711 Q HN 0.137 nan 8.270 nan 0.000 0.461 712 L N -0.022 121.252 121.223 0.087 0.000 2.046 712 L HA -0.164 3.971 4.340 -0.343 0.000 0.208 712 L C 2.003 178.887 176.870 0.023 0.000 1.077 712 L CA 1.481 56.340 54.840 0.032 0.000 0.747 712 L CB -0.536 41.470 42.059 -0.088 0.000 0.896 712 L HN -0.009 nan 8.230 nan 0.000 0.432 713 V N -0.268 119.640 119.914 -0.010 0.000 2.287 713 V HA -0.347 3.567 4.120 -0.343 0.000 0.248 713 V C 2.593 178.636 176.094 -0.085 0.000 1.053 713 V CA 2.081 64.333 62.300 -0.080 0.000 1.027 713 V CB -0.928 30.799 31.823 -0.161 0.000 0.646 713 V HN 0.565 nan 8.190 nan 0.000 0.447 714 H N -0.472 118.620 119.070 0.038 0.000 2.293 714 H HA -0.104 4.247 4.556 -0.342 0.000 0.300 714 H C 2.440 177.830 175.328 0.102 0.000 1.082 714 H CA 1.990 58.073 56.048 0.058 0.000 1.308 714 H CB -0.442 29.343 29.762 0.039 0.000 1.375 714 H HN 0.310 nan 8.280 nan 0.000 0.495 715 V N 0.862 120.908 119.914 0.218 0.000 2.380 715 V HA -0.221 3.693 4.120 -0.343 0.000 0.251 715 V C 2.842 179.082 176.094 0.244 0.000 1.063 715 V CA 1.400 63.843 62.300 0.239 0.000 1.055 715 V CB -0.730 31.203 31.823 0.183 0.000 0.657 715 V HN 0.166 nan 8.190 nan 0.000 0.455 716 V N -0.408 119.577 119.914 0.118 0.000 2.407 716 V HA -0.201 3.713 4.120 -0.343 0.000 0.248 716 V C 2.529 178.627 176.094 0.007 0.000 1.055 716 V CA 1.707 64.031 62.300 0.041 0.000 1.049 716 V CB -0.603 31.224 31.823 0.007 0.000 0.662 716 V HN 0.478 nan 8.190 nan 0.000 0.455 717 K N -1.272 119.155 120.400 0.045 0.000 2.228 717 K HA -0.137 3.978 4.320 -0.343 0.000 0.202 717 K C 1.660 178.289 176.600 0.049 0.000 1.051 717 K CA 1.028 57.331 56.287 0.027 0.000 0.960 717 K CB -0.490 32.029 32.500 0.031 0.000 0.743 717 K HN 0.723 nan 8.250 nan 0.000 0.458 718 W N 1.790 123.046 121.300 -0.073 0.000 2.413 718 W HA -0.069 4.386 4.660 -0.342 0.000 0.315 718 W C 2.099 178.505 176.519 -0.189 0.000 1.186 718 W CA 2.076 59.371 57.345 -0.084 0.000 1.326 718 W CB -0.505 28.929 29.460 -0.044 0.000 1.153 718 W HN 0.031 nan 8.180 nan 0.000 0.489 719 A N 1.098 123.657 122.820 -0.435 0.000 1.892 719 A HA -0.273 3.842 4.320 -0.343 0.000 0.218 719 A C 1.968 178.770 177.584 -1.304 0.000 1.188 719 A CA 2.327 53.714 52.037 -1.084 0.000 0.631 719 A CB -0.918 17.651 19.000 -0.719 0.000 0.822 719 A HN 0.430 nan 8.150 nan 0.000 0.447 720 K N -0.643 119.261 120.400 -0.827 0.000 2.280 720 K HA -0.006 4.108 4.320 -0.343 0.000 0.202 720 K C 1.549 178.005 176.600 -0.240 0.000 1.047 720 K CA 0.914 56.902 56.287 -0.498 0.000 0.942 720 K CB -0.209 32.204 32.500 -0.146 0.000 0.739 720 K HN 0.449 nan 8.250 nan 0.000 0.457 721 A N 0.816 123.466 122.820 -0.283 0.000 2.415 721 A HA 0.116 4.230 4.320 -0.343 0.000 0.248 721 A C 0.092 177.555 177.584 -0.201 0.000 1.299 721 A CA -0.243 51.695 52.037 -0.164 0.000 0.899 721 A CB 0.045 18.977 19.000 -0.115 0.000 0.997 721 A HN 0.030 nan 8.150 nan 0.000 0.506 722 L N 0.661 121.708 121.223 -0.294 0.000 2.371 722 L HA 0.407 4.541 4.340 -0.343 0.000 0.272 722 L C -2.377 174.557 176.870 0.106 0.000 1.124 722 L CA -2.140 52.587 54.840 -0.187 0.000 0.816 722 L CB 0.601 42.461 42.059 -0.332 0.000 1.129 722 L HN -0.023 nan 8.230 nan 0.000 0.448 723 P HA 0.185 nan 4.420 nan 0.000 0.263 723 P C 0.534 178.018 177.300 0.306 0.000 1.195 723 P CA 0.768 64.015 63.100 0.246 0.000 0.762 723 P CB 0.508 32.389 31.700 0.303 0.000 0.799 724 G N 2.750 111.657 108.800 0.179 0.000 2.168 724 G HA2 -0.374 3.380 3.960 -0.343 0.000 0.263 724 G HA3 -0.374 3.380 3.960 -0.343 0.000 0.263 724 G C 0.798 175.763 174.900 0.109 0.000 0.977 724 G CA 0.215 45.384 45.100 0.116 0.000 0.659 724 G HN 0.498 nan 8.290 nan 0.000 0.533 725 F N 1.150 121.124 119.950 0.040 0.000 2.171 725 F HA 0.061 4.382 4.527 -0.343 0.000 0.300 725 F C 2.522 178.325 175.800 0.004 0.000 1.090 725 F CA 1.973 59.996 58.000 0.038 0.000 1.293 725 F CB -0.004 39.002 39.000 0.010 0.000 1.013 725 F HN 0.142 nan 8.300 nan 0.000 0.486 726 R N 0.609 121.120 120.500 0.018 0.000 2.285 726 R HA -0.077 4.058 4.340 -0.343 0.000 0.213 726 R C 1.570 177.753 176.300 -0.195 0.000 1.068 726 R CA 0.999 57.049 56.100 -0.084 0.000 1.004 726 R CB -1.235 29.055 30.300 -0.017 0.000 0.873 726 R HN 0.468 nan 8.270 nan 0.000 0.467 727 N N -0.449 118.126 118.700 -0.209 0.000 2.520 727 N HA -0.037 4.497 4.740 -0.343 0.000 0.185 727 N C -0.246 175.028 175.510 -0.393 0.000 1.068 727 N CA 0.093 52.948 53.050 -0.326 0.000 0.911 727 N CB 0.113 38.453 38.487 -0.245 0.000 0.961 727 N HN 0.103 nan 8.380 nan 0.000 0.446 728 L N 0.540 121.596 121.223 -0.278 0.000 2.399 728 L HA 0.163 4.297 4.340 -0.343 0.000 0.266 728 L C 0.532 177.349 176.870 -0.088 0.000 1.114 728 L CA -0.629 54.133 54.840 -0.130 0.000 0.804 728 L CB 0.623 42.540 42.059 -0.236 0.000 1.146 728 L HN 0.189 nan 8.230 nan 0.000 0.451 729 H N 0.302 119.382 119.070 0.017 0.000 2.790 729 H HA 0.047 4.397 4.556 -0.343 0.000 0.358 729 H C 0.953 176.265 175.328 -0.026 0.000 1.103 729 H CA 0.150 56.212 56.048 0.022 0.000 1.426 729 H CB 1.126 30.945 29.762 0.096 0.000 1.424 729 H HN 0.407 nan 8.280 nan 0.000 0.599 730 V N 1.600 121.136 119.914 -0.631 0.000 2.233 730 V HA -0.324 3.590 4.120 -0.343 0.000 0.252 730 V C 1.942 177.993 176.094 -0.071 0.000 1.063 730 V CA 2.364 64.463 62.300 -0.334 0.000 1.032 730 V CB -0.759 30.835 31.823 -0.381 0.000 0.645 730 V HN 0.880 nan 8.190 nan 0.000 0.446 731 D N -0.183 120.280 120.400 0.105 0.000 2.348 731 D HA -0.104 4.331 4.640 -0.343 0.000 0.216 731 D C 1.643 178.015 176.300 0.120 0.000 0.970 731 D CA 0.936 55.017 54.000 0.134 0.000 0.889 731 D CB -0.296 40.600 40.800 0.161 0.000 0.912 731 D HN 0.572 nan 8.370 nan 0.000 0.524 732 D N -0.349 120.151 120.400 0.167 0.000 2.249 732 D HA -0.035 4.399 4.640 -0.343 0.000 0.205 732 D C 1.915 178.257 176.300 0.069 0.000 0.962 732 D CA 0.377 54.447 54.000 0.116 0.000 0.860 732 D CB 0.023 40.918 40.800 0.158 0.000 0.955 732 D HN 0.403 nan 8.370 nan 0.000 0.505 733 Q N -0.006 119.796 119.800 0.003 0.000 2.050 733 Q HA -0.103 4.031 4.340 -0.343 0.000 0.202 733 Q C 2.161 178.283 176.000 0.203 0.000 0.980 733 Q CA 0.901 56.693 55.803 -0.019 0.000 0.840 733 Q CB -0.037 28.665 28.738 -0.061 0.000 0.898 733 Q HN 0.274 nan 8.270 nan 0.000 0.424 734 M N 0.166 119.823 119.600 0.096 0.000 2.123 734 M HA -0.123 4.152 4.480 -0.343 0.000 0.263 734 M C 2.158 178.425 176.300 -0.054 0.000 1.069 734 M CA 1.435 56.762 55.300 0.045 0.000 1.133 734 M CB -0.194 32.411 32.600 0.008 0.000 1.356 734 M HN 0.229 nan 8.290 nan 0.000 0.415 735 A N 0.091 122.847 122.820 -0.107 0.000 1.859 735 A HA -0.195 3.919 4.320 -0.343 0.000 0.217 735 A C 2.100 179.426 177.584 -0.430 0.000 1.198 735 A CA 2.223 54.038 52.037 -0.370 0.000 0.629 735 A CB -1.449 17.478 19.000 -0.123 0.000 0.830 735 A HN 0.394 nan 8.150 nan 0.000 0.446 736 V N 0.085 119.985 119.914 -0.023 0.000 2.317 736 V HA -0.323 3.591 4.120 -0.343 0.000 0.251 736 V C 2.444 178.606 176.094 0.113 0.000 1.065 736 V CA 2.387 64.776 62.300 0.149 0.000 1.049 736 V CB -0.529 31.471 31.823 0.296 0.000 0.651 736 V HN 0.586 nan 8.190 nan 0.000 0.450 737 I N -0.780 119.850 120.570 0.100 0.000 2.202 737 I HA -0.251 3.714 4.170 -0.343 0.000 0.242 737 I C 2.531 178.743 176.117 0.159 0.000 1.091 737 I CA 1.427 62.803 61.300 0.128 0.000 1.368 737 I CB -0.491 37.574 38.000 0.109 0.000 1.058 737 I HN 0.346 nan 8.210 nan 0.000 0.410 738 Q N -0.149 119.650 119.800 -0.002 0.000 2.364 738 Q HA -0.186 3.949 4.340 -0.343 0.000 0.209 738 Q C 1.661 177.841 176.000 0.300 0.000 0.977 738 Q CA 1.343 57.171 55.803 0.041 0.000 0.885 738 Q CB -0.039 28.590 28.738 -0.182 0.000 0.941 738 Q HN 0.596 nan 8.270 nan 0.000 0.464 739 Y N -0.529 119.942 120.300 0.286 0.000 2.522 739 Y HA 0.024 4.368 4.550 -0.343 0.000 0.277 739 Y C 2.519 178.507 175.900 0.146 0.000 1.104 739 Y CA 0.661 58.873 58.100 0.188 0.000 1.260 739 Y CB -0.186 38.316 38.460 0.069 0.000 1.151 739 Y HN 0.104 nan 8.280 nan 0.000 0.539 740 S N 0.480 116.360 115.700 0.300 0.000 2.503 740 S HA -0.085 4.179 4.470 -0.343 0.000 0.217 740 S C 1.791 176.448 174.600 0.095 0.000 0.999 740 S CA 0.093 58.383 58.200 0.150 0.000 0.914 740 S CB -1.009 62.255 63.200 0.106 0.000 0.782 740 S HN 0.616 nan 8.310 nan 0.000 0.520 741 W N 1.537 122.910 121.300 0.122 0.000 2.292 741 W HA -0.251 4.205 4.660 -0.340 0.000 0.304 741 W C 1.613 178.186 176.519 0.090 0.000 1.228 741 W CA 1.362 58.766 57.345 0.098 0.000 1.241 741 W CB -1.163 28.357 29.460 0.099 0.000 1.142 741 W HN 0.409 nan 8.180 nan 0.000 0.520 742 M N 2.621 121.638 119.600 -0.971 0.000 2.099 742 M HA 0.106 4.380 4.480 -0.343 0.000 0.262 742 M C 2.482 178.565 176.300 -0.362 0.000 1.067 742 M CA 2.883 57.647 55.300 -0.895 0.000 1.124 742 M CB -1.326 30.539 32.600 -1.225 0.000 1.353 742 M HN 0.012 nan 8.290 nan 0.000 0.410 743 G N -0.034 108.612 108.800 -0.257 0.000 2.418 743 G HA2 -0.168 3.586 3.960 -0.343 0.000 0.217 743 G HA3 -0.168 3.586 3.960 -0.343 0.000 0.217 743 G C 1.520 176.414 174.900 -0.011 0.000 1.158 743 G CA 1.158 46.192 45.100 -0.110 0.000 0.771 743 G HN 0.493 nan 8.290 nan 0.000 0.545 744 L N -0.246 120.972 121.223 -0.008 0.000 2.017 744 L HA -0.057 4.077 4.340 -0.343 0.000 0.208 744 L C 3.121 180.034 176.870 0.071 0.000 1.073 744 L CA 1.224 56.073 54.840 0.016 0.000 0.745 744 L CB -0.321 41.729 42.059 -0.016 0.000 0.894 744 L HN 0.218 nan 8.230 nan 0.000 0.432 745 M N -1.229 118.413 119.600 0.070 0.000 2.159 745 M HA -0.179 4.095 4.480 -0.343 0.000 0.263 745 M C 2.279 178.645 176.300 0.111 0.000 1.063 745 M CA 1.282 56.640 55.300 0.097 0.000 1.110 745 M CB -0.352 32.333 32.600 0.142 0.000 1.374 745 M HN 0.076 nan 8.290 nan 0.000 0.411 746 V N -0.218 119.752 119.914 0.093 0.000 2.358 746 V HA -0.255 3.659 4.120 -0.343 0.000 0.246 746 V C 2.130 178.344 176.094 0.199 0.000 1.047 746 V CA 1.785 64.145 62.300 0.101 0.000 1.035 746 V CB -0.728 31.128 31.823 0.055 0.000 0.658 746 V HN 0.329 nan 8.190 nan 0.000 0.452 747 F N 1.334 121.355 119.950 0.118 0.000 2.095 747 F HA -0.183 4.137 4.527 -0.345 0.000 0.298 747 F C 2.296 178.302 175.800 0.343 0.000 1.104 747 F CA 1.477 59.641 58.000 0.274 0.000 1.232 747 F CB -0.580 38.555 39.000 0.225 0.000 0.987 747 F HN 0.083 nan 8.300 nan 0.000 0.475 748 A N 0.092 123.109 122.820 0.329 0.000 1.898 748 A HA -0.191 3.924 4.320 -0.343 0.000 0.216 748 A C 2.309 179.947 177.584 0.091 0.000 1.181 748 A CA 1.632 53.826 52.037 0.262 0.000 0.620 748 A CB -0.823 18.282 19.000 0.175 0.000 0.819 748 A HN 0.460 nan 8.150 nan 0.000 0.442 749 M N 0.331 119.967 119.600 0.060 0.000 2.117 749 M HA -0.112 4.162 4.480 -0.343 0.000 0.262 749 M C 2.065 178.306 176.300 -0.099 0.000 1.065 749 M CA 2.035 57.316 55.300 -0.031 0.000 1.114 749 M CB -1.479 31.080 32.600 -0.067 0.000 1.361 749 M HN 0.381 nan 8.290 nan 0.000 0.408 750 G N -0.307 108.472 108.800 -0.037 0.000 2.442 750 G HA2 -0.295 3.459 3.960 -0.343 0.000 0.219 750 G HA3 -0.295 3.459 3.960 -0.343 0.000 0.219 750 G C 1.465 176.243 174.900 -0.205 0.000 1.141 750 G CA 0.735 45.840 45.100 0.008 0.000 0.763 750 G HN 0.719 nan 8.290 nan 0.000 0.554 751 W N 1.459 122.301 121.300 -0.763 0.000 2.388 751 W HA 0.014 4.466 4.660 -0.347 0.000 0.294 751 W C 2.470 178.594 176.519 -0.658 0.000 1.212 751 W CA 0.846 57.460 57.345 -1.218 0.000 1.271 751 W CB -0.032 28.344 29.460 -1.806 0.000 1.126 751 W HN 0.178 nan 8.180 nan 0.000 0.535 752 R N 0.151 120.425 120.500 -0.375 0.000 2.092 752 R HA -0.111 4.023 4.340 -0.343 0.000 0.231 752 R C 2.421 178.441 176.300 -0.467 0.000 1.119 752 R CA 1.772 57.644 56.100 -0.380 0.000 0.970 752 R CB -0.593 29.677 30.300 -0.051 0.000 0.864 752 R HN 0.013 nan 8.270 nan 0.000 0.440 753 S N 0.726 116.248 115.700 -0.297 0.000 2.382 753 S HA -0.145 4.119 4.470 -0.343 0.000 0.228 753 S C 1.446 175.864 174.600 -0.303 0.000 1.027 753 S CA 1.103 59.163 58.200 -0.234 0.000 0.991 753 S CB -0.262 62.841 63.200 -0.162 0.000 0.823 753 S HN 0.302 nan 8.310 nan 0.000 0.469 754 F N 3.104 122.719 119.950 -0.558 0.000 2.113 754 F HA -0.137 4.185 4.527 -0.343 0.000 0.297 754 F C 2.563 177.976 175.800 -0.646 0.000 1.103 754 F CA 1.861 59.507 58.000 -0.591 0.000 1.248 754 F CB -1.168 37.389 39.000 -0.739 0.000 0.999 754 F HN 0.286 nan 8.300 nan 0.000 0.475 755 T N -1.168 112.740 114.554 -1.076 0.000 2.735 755 T HA -0.122 4.022 4.350 -0.343 0.000 0.256 755 T C 1.841 176.104 174.700 -0.728 0.000 1.042 755 T CA 1.210 62.687 62.100 -1.039 0.000 1.147 755 T CB -0.868 67.438 68.868 -0.936 0.000 0.865 755 T HN 0.260 nan 8.240 nan 0.000 0.421 756 N N 1.908 120.190 118.700 -0.696 0.000 2.120 756 N HA -0.048 4.486 4.740 -0.343 0.000 0.188 756 N C 1.688 176.928 175.510 -0.450 0.000 1.024 756 N CA 1.892 54.560 53.050 -0.637 0.000 0.852 756 N CB -0.148 37.684 38.487 -1.091 0.000 1.003 756 N HN 0.613 nan 8.380 nan 0.000 0.424 757 V N -3.423 116.253 119.914 -0.397 0.000 3.111 757 V HA 0.372 4.286 4.120 -0.343 0.000 0.343 757 V C -0.409 175.552 176.094 -0.222 0.000 1.417 757 V CA -0.541 61.614 62.300 -0.242 0.000 1.142 757 V CB -0.513 31.238 31.823 -0.121 0.000 1.114 757 V HN -0.010 nan 8.190 nan 0.000 0.520 758 N N 1.368 119.884 118.700 -0.307 0.000 2.721 758 N HA -0.234 4.300 4.740 -0.343 0.000 0.249 758 N C 0.593 176.018 175.510 -0.141 0.000 1.072 758 N CA 1.132 54.041 53.050 -0.236 0.000 0.710 758 N CB -1.783 36.595 38.487 -0.182 0.000 0.993 758 N HN 0.905 nan 8.380 nan 0.000 0.547 759 S N -3.257 112.358 115.700 -0.141 0.000 3.358 759 S HA -0.333 3.931 4.470 -0.343 0.000 0.309 759 S C 1.520 176.053 174.600 -0.111 0.000 1.247 759 S CA 1.359 59.486 58.200 -0.123 0.000 0.961 759 S CB -0.720 62.394 63.200 -0.143 0.000 1.074 759 S HN 0.587 nan 8.310 nan 0.000 0.625 760 R N -0.000 120.445 120.500 -0.092 0.000 2.064 760 R HA 0.088 4.222 4.340 -0.343 0.000 0.228 760 R C 1.135 177.410 176.300 -0.041 0.000 1.144 760 R CA 1.315 57.380 56.100 -0.058 0.000 0.932 760 R CB -0.082 30.191 30.300 -0.044 0.000 0.833 760 R HN 0.483 nan 8.270 nan 0.000 0.429 761 M N 0.494 120.076 119.600 -0.030 0.000 2.811 761 M HA 0.346 4.620 4.480 -0.343 0.000 0.303 761 M C -0.562 175.706 176.300 -0.053 0.000 1.227 761 M CA -0.819 54.477 55.300 -0.007 0.000 0.874 761 M CB 1.735 34.361 32.600 0.043 0.000 1.681 761 M HN -0.050 nan 8.290 nan 0.000 0.500 762 L N 1.238 122.406 121.223 -0.091 0.000 2.281 762 L HA 0.230 4.364 4.340 -0.343 0.000 0.285 762 L C -1.049 175.625 176.870 -0.327 0.000 1.074 762 L CA -0.324 54.328 54.840 -0.313 0.000 0.817 762 L CB 0.111 41.821 42.059 -0.581 0.000 1.168 762 L HN 0.549 nan 8.230 nan 0.000 0.434 763 Y N 3.815 123.879 120.300 -0.394 0.000 2.724 763 Y HA 0.176 4.519 4.550 -0.344 0.000 0.332 763 Y C 0.706 176.440 175.900 -0.275 0.000 1.276 763 Y CA -0.125 57.819 58.100 -0.259 0.000 1.597 763 Y CB -0.067 38.266 38.460 -0.211 0.000 1.584 763 Y HN 0.479 nan 8.280 nan 0.000 0.478 764 F N 2.073 121.864 119.950 -0.266 0.000 2.084 764 F HA 0.071 4.395 4.527 -0.340 0.000 0.296 764 F C 1.456 177.113 175.800 -0.237 0.000 1.111 764 F CA 1.108 58.962 58.000 -0.243 0.000 1.224 764 F CB -0.045 38.758 39.000 -0.328 0.000 0.991 764 F HN 0.406 nan 8.300 nan 0.000 0.471 765 A N -1.658 121.043 122.820 -0.199 0.000 2.609 765 A HA 0.489 4.603 4.320 -0.343 0.000 0.291 765 A C -2.170 175.104 177.584 -0.517 0.000 1.096 765 A CA -1.069 50.830 52.037 -0.231 0.000 0.684 765 A CB 0.355 19.312 19.000 -0.071 0.000 1.282 765 A HN -0.146 nan 8.150 nan 0.000 0.412 766 P HA -0.099 nan 4.420 nan 0.000 0.219 766 P C 0.340 177.572 177.300 -0.112 0.000 1.146 766 P CA 1.807 64.814 63.100 -0.156 0.000 0.808 766 P CB 0.150 31.888 31.700 0.063 0.000 0.779 767 D N -1.899 118.461 120.400 -0.067 0.000 2.395 767 D HA 0.082 4.516 4.640 -0.343 0.000 0.213 767 D C 0.177 176.512 176.300 0.059 0.000 1.110 767 D CA -0.059 53.950 54.000 0.015 0.000 0.835 767 D CB -0.176 40.651 40.800 0.046 0.000 0.965 767 D HN 0.101 nan 8.370 nan 0.000 0.505 768 L N 1.225 122.433 121.223 -0.025 0.000 2.475 768 L HA 0.311 4.445 4.340 -0.343 0.000 0.253 768 L C -1.606 175.326 176.870 0.103 0.000 1.483 768 L CA -0.712 54.148 54.840 0.032 0.000 0.869 768 L CB 1.350 43.393 42.059 -0.028 0.000 1.086 768 L HN -0.230 nan 8.230 nan 0.000 0.514 769 V N 2.912 122.887 119.914 0.100 0.000 2.370 769 V HA 0.431 4.345 4.120 -0.343 0.000 0.279 769 V C -0.153 176.156 176.094 0.358 0.000 1.029 769 V CA -0.365 62.007 62.300 0.118 0.000 0.870 769 V CB 1.167 32.994 31.823 0.006 0.000 0.984 769 V HN 0.278 nan 8.190 nan 0.000 0.451 770 F N 5.148 125.150 119.950 0.088 0.000 2.404 770 F HA 0.482 4.803 4.527 -0.345 0.000 0.345 770 F C 0.609 176.440 175.800 0.051 0.000 1.110 770 F CA -1.039 57.025 58.000 0.107 0.000 1.130 770 F CB 1.255 40.394 39.000 0.232 0.000 1.129 770 F HN 0.707 nan 8.300 nan 0.000 0.500 771 N N 1.241 120.030 118.700 0.149 0.000 2.741 771 N HA 0.242 4.777 4.740 -0.343 0.000 0.310 771 N C 0.644 176.231 175.510 0.128 0.000 1.295 771 N CA -0.615 52.507 53.050 0.119 0.000 0.893 771 N CB 0.379 38.927 38.487 0.103 0.000 1.247 771 N HN 0.353 nan 8.380 nan 0.000 0.596 772 E N -0.656 119.635 120.200 0.151 0.000 2.058 772 E HA -0.232 3.912 4.350 -0.343 0.000 0.194 772 E C 1.347 178.110 176.600 0.272 0.000 0.997 772 E CA 1.396 57.933 56.400 0.228 0.000 0.801 772 E CB -0.504 29.338 29.700 0.236 0.000 0.746 772 E HN 0.622 nan 8.360 nan 0.000 0.450 773 Y N 1.653 122.009 120.300 0.094 0.000 2.070 773 Y HA -0.260 4.084 4.550 -0.344 0.000 0.280 773 Y C 2.612 178.544 175.900 0.054 0.000 1.148 773 Y CA 2.091 60.234 58.100 0.073 0.000 1.125 773 Y CB -0.283 38.188 38.460 0.018 0.000 0.975 773 Y HN -0.112 nan 8.280 nan 0.000 0.492 774 R N -0.365 120.096 120.500 -0.064 0.000 2.083 774 R HA -0.219 3.915 4.340 -0.343 0.000 0.237 774 R C 2.499 178.608 176.300 -0.317 0.000 1.137 774 R CA 2.249 58.090 56.100 -0.431 0.000 0.951 774 R CB -0.519 29.288 30.300 -0.821 0.000 0.851 774 R HN 0.430 nan 8.270 nan 0.000 0.434 775 M N -0.869 118.726 119.600 -0.008 0.000 2.082 775 M HA -0.280 3.994 4.480 -0.343 0.000 0.258 775 M C 2.371 178.823 176.300 0.252 0.000 1.069 775 M CA 1.959 57.360 55.300 0.169 0.000 1.102 775 M CB -0.633 31.970 32.600 0.005 0.000 1.336 775 M HN 0.359 nan 8.290 nan 0.000 0.404 776 H N 0.171 119.398 119.070 0.261 0.000 2.363 776 H HA -0.039 4.311 4.556 -0.344 0.000 0.301 776 H C 1.162 176.491 175.328 0.002 0.000 1.074 776 H CA 1.106 57.280 56.048 0.211 0.000 1.354 776 H CB 0.087 29.900 29.762 0.086 0.000 1.397 776 H HN 0.030 nan 8.280 nan 0.000 0.516 777 K N 1.798 122.151 120.400 -0.079 0.000 2.878 777 K HA -0.005 4.109 4.320 -0.343 0.000 0.242 777 K C 0.792 177.343 176.600 -0.082 0.000 0.985 777 K CA 0.585 56.751 56.287 -0.201 0.000 1.168 777 K CB -0.277 31.891 32.500 -0.552 0.000 0.993 777 K HN 0.501 nan 8.250 nan 0.000 0.476 778 S N -1.934 113.788 115.700 0.037 0.000 2.817 778 S HA 0.155 4.419 4.470 -0.343 0.000 0.262 778 S C 0.386 175.218 174.600 0.386 0.000 1.051 778 S CA -0.534 57.800 58.200 0.222 0.000 1.185 778 S CB 0.277 63.632 63.200 0.259 0.000 1.152 778 S HN 0.381 nan 8.310 nan 0.000 0.653 779 R N -0.239 120.366 120.500 0.176 0.000 3.863 779 R HA -0.134 4.000 4.340 -0.343 0.000 0.313 779 R C 0.098 176.556 176.300 0.263 0.000 1.202 779 R CA 1.437 57.622 56.100 0.142 0.000 0.852 779 R CB -2.202 28.161 30.300 0.105 0.000 1.292 779 R HN 0.532 nan 8.270 nan 0.000 0.519 780 M N -0.264 119.427 119.600 0.151 0.000 2.685 780 M HA 0.177 4.451 4.480 -0.343 0.000 0.355 780 M C -0.482 175.857 176.300 0.065 0.000 1.197 780 M CA -0.192 55.087 55.300 -0.034 0.000 0.947 780 M CB 0.708 33.180 32.600 -0.214 0.000 1.346 780 M HN 0.162 nan 8.290 nan 0.000 0.516 781 Y N 0.794 121.117 120.300 0.037 0.000 2.393 781 Y HA 0.217 4.560 4.550 -0.345 0.000 0.338 781 Y C 0.914 176.854 175.900 0.066 0.000 1.029 781 Y CA 1.334 59.474 58.100 0.067 0.000 1.239 781 Y CB 0.504 39.016 38.460 0.086 0.000 1.170 781 Y HN 0.551 nan 8.280 nan 0.000 0.515 782 S N 0.769 116.618 115.700 0.248 0.000 1.492 782 S HA -0.256 4.008 4.470 -0.343 0.000 0.252 782 S C 0.975 175.621 174.600 0.075 0.000 0.575 782 S CA 0.310 58.632 58.200 0.204 0.000 0.913 782 S CB -0.970 62.346 63.200 0.193 0.000 0.734 782 S HN 0.599 nan 8.310 nan 0.000 0.488 783 Q N 1.295 121.115 119.800 0.034 0.000 2.079 783 Q HA 0.200 4.334 4.340 -0.343 0.000 0.200 783 Q C 2.368 178.343 176.000 -0.042 0.000 0.974 783 Q CA 2.248 58.041 55.803 -0.017 0.000 0.840 783 Q CB -0.651 28.036 28.738 -0.086 0.000 0.898 783 Q HN 0.814 nan 8.270 nan 0.000 0.430 784 C N -0.593 118.662 119.300 -0.075 0.000 2.435 784 C HA -0.050 4.204 4.460 -0.343 0.000 0.279 784 C C 2.536 177.453 174.990 -0.123 0.000 1.321 784 C CA 0.276 59.236 59.018 -0.097 0.000 1.752 784 C CB -0.750 26.930 27.740 -0.101 0.000 1.959 784 C HN 0.335 nan 8.230 nan 0.000 0.500 785 V N 1.153 120.986 119.914 -0.135 0.000 2.295 785 V HA -0.204 3.710 4.120 -0.343 0.000 0.246 785 V C 2.697 178.828 176.094 0.062 0.000 1.049 785 V CA 1.714 63.985 62.300 -0.048 0.000 1.024 785 V CB -0.621 31.231 31.823 0.048 0.000 0.648 785 V HN 0.461 nan 8.190 nan 0.000 0.447 786 R N -0.334 120.200 120.500 0.056 0.000 2.073 786 R HA -0.105 4.029 4.340 -0.343 0.000 0.234 786 R C 2.238 178.574 176.300 0.061 0.000 1.134 786 R CA 1.742 57.882 56.100 0.066 0.000 0.952 786 R CB -0.672 29.641 30.300 0.022 0.000 0.850 786 R HN 0.488 nan 8.270 nan 0.000 0.433 787 M N -0.333 119.272 119.600 0.008 0.000 2.175 787 M HA -0.107 4.167 4.480 -0.343 0.000 0.264 787 M C 2.427 178.710 176.300 -0.030 0.000 1.063 787 M CA 1.435 56.725 55.300 -0.016 0.000 1.119 787 M CB -0.319 32.242 32.600 -0.066 0.000 1.377 787 M HN 0.040 nan 8.290 nan 0.000 0.415 788 R N -0.556 119.917 120.500 -0.044 0.000 2.092 788 R HA -0.177 3.958 4.340 -0.343 0.000 0.231 788 R C 2.388 178.649 176.300 -0.065 0.000 1.119 788 R CA 1.299 57.354 56.100 -0.075 0.000 0.970 788 R CB -0.306 29.945 30.300 -0.082 0.000 0.864 788 R HN 0.396 nan 8.270 nan 0.000 0.440 789 H N 0.787 119.810 119.070 -0.077 0.000 2.387 789 H HA -0.124 4.220 4.556 -0.353 0.000 0.299 789 H C 1.947 177.198 175.328 -0.129 0.000 1.090 789 H CA 1.602 57.618 56.048 -0.053 0.000 1.332 789 H CB -0.076 29.718 29.762 0.052 0.000 1.386 789 H HN 0.255 nan 8.280 nan 0.000 0.516 790 L N -0.266 121.001 121.223 0.074 0.000 2.027 790 L HA -0.156 3.979 4.340 -0.343 0.000 0.206 790 L C 2.458 179.240 176.870 -0.147 0.000 1.074 790 L CA 1.278 56.092 54.840 -0.043 0.000 0.745 790 L CB -0.325 41.737 42.059 0.005 0.000 0.898 790 L HN 0.153 nan 8.230 nan 0.000 0.433 791 S N -0.285 115.404 115.700 -0.018 0.000 2.402 791 S HA -0.269 3.996 4.470 -0.343 0.000 0.233 791 S C 1.739 176.272 174.600 -0.111 0.000 1.030 791 S CA 1.541 59.804 58.200 0.104 0.000 1.003 791 S CB -0.251 62.937 63.200 -0.019 0.000 0.813 791 S HN 0.543 nan 8.310 nan 0.000 0.477 792 Q N 0.537 120.087 119.800 -0.416 0.000 2.079 792 Q HA -0.075 4.060 4.340 -0.343 0.000 0.200 792 Q C 2.083 177.518 176.000 -0.942 0.000 0.974 792 Q CA 0.819 56.077 55.803 -0.908 0.000 0.840 792 Q CB -0.210 27.594 28.738 -1.556 0.000 0.898 792 Q HN 0.521 nan 8.270 nan 0.000 0.430 793 E N 0.511 120.369 120.200 -0.570 0.000 2.171 793 E HA -0.185 3.959 4.350 -0.343 0.000 0.197 793 E C 1.753 178.166 176.600 -0.311 0.000 0.997 793 E CA 0.988 57.267 56.400 -0.203 0.000 0.810 793 E CB -0.211 29.398 29.700 -0.151 0.000 0.738 793 E HN 0.344 nan 8.360 nan 0.000 0.467 794 F N 0.554 120.271 119.950 -0.388 0.000 2.202 794 F HA -0.099 4.225 4.527 -0.338 0.000 0.301 794 F C 2.450 177.714 175.800 -0.894 0.000 1.082 794 F CA 1.347 58.983 58.000 -0.608 0.000 1.313 794 F CB -0.626 37.856 39.000 -0.864 0.000 1.024 794 F HN 0.069 nan 8.300 nan 0.000 0.495 795 G N -1.540 106.907 108.800 -0.588 0.000 2.486 795 G HA2 -0.140 3.615 3.960 -0.343 0.000 0.210 795 G HA3 -0.140 3.615 3.960 -0.343 0.000 0.210 795 G C 1.289 176.193 174.900 0.007 0.000 1.168 795 G CA 0.078 45.024 45.100 -0.257 0.000 0.820 795 G HN 0.223 nan 8.290 nan 0.000 0.544 796 W N 0.848 122.124 121.300 -0.040 0.000 2.359 796 W HA 0.105 4.774 4.660 0.015 0.000 0.275 796 W C 1.803 178.316 176.519 -0.010 0.000 1.217 796 W CA 0.553 57.889 57.345 -0.015 0.000 1.196 796 W CB -0.520 28.928 29.460 -0.019 0.000 1.129 796 W HN 0.161 nan 8.180 nan 0.000 0.566 797 L N -0.435 120.891 121.223 0.172 0.000 2.766 797 L HA 0.144 4.279 4.340 -0.343 0.000 0.242 797 L C 0.577 177.505 176.870 0.098 0.000 1.136 797 L CA 0.046 54.956 54.840 0.117 0.000 0.933 797 L CB -0.476 41.632 42.059 0.082 0.000 1.241 797 L HN -0.156 nan 8.230 nan 0.000 0.522 798 Q N 1.425 121.276 119.800 0.085 0.000 2.443 798 Q HA -0.189 3.945 4.340 -0.343 0.000 0.337 798 Q C -0.286 175.793 176.000 0.131 0.000 1.401 798 Q CA 0.298 56.169 55.803 0.113 0.000 0.943 798 Q CB -1.235 27.581 28.738 0.129 0.000 1.177 798 Q HN 0.285 nan 8.270 nan 0.000 0.394 799 I N 0.994 121.632 120.570 0.113 0.000 2.556 799 I HA 0.030 3.994 4.170 -0.343 0.000 0.284 799 I C 1.277 177.592 176.117 0.330 0.000 1.114 799 I CA 0.641 62.079 61.300 0.230 0.000 1.418 799 I CB 0.860 39.076 38.000 0.360 0.000 1.394 799 I HN 0.137 nan 8.210 nan 0.000 0.552 800 T N 9.084 123.802 114.554 0.273 0.000 2.897 800 T HA 0.166 4.311 4.350 -0.343 0.000 0.294 800 T C -1.385 173.467 174.700 0.253 0.000 1.004 800 T CA -0.947 61.314 62.100 0.268 0.000 1.106 800 T CB 1.347 70.327 68.868 0.187 0.000 0.949 800 T HN 0.397 nan 8.240 nan 0.000 0.520 801 P HA -0.130 nan 4.420 nan 0.000 0.217 801 P C 1.275 178.640 177.300 0.107 0.000 1.148 801 P CA 1.086 64.309 63.100 0.206 0.000 0.828 801 P CB 0.238 32.112 31.700 0.289 0.000 0.783 802 Q N -0.742 119.129 119.800 0.120 0.000 2.187 802 Q HA -0.092 4.042 4.340 -0.343 0.000 0.199 802 Q C 1.965 178.019 176.000 0.090 0.000 0.957 802 Q CA 1.261 57.117 55.803 0.089 0.000 0.857 802 Q CB -0.649 28.147 28.738 0.096 0.000 0.929 802 Q HN 0.419 nan 8.270 nan 0.000 0.453 803 E N -0.522 119.751 120.200 0.122 0.000 2.107 803 E HA -0.124 4.020 4.350 -0.343 0.000 0.191 803 E C 1.478 178.163 176.600 0.142 0.000 0.982 803 E CA 0.608 57.094 56.400 0.144 0.000 0.809 803 E CB -0.162 29.643 29.700 0.174 0.000 0.756 803 E HN 0.295 nan 8.360 nan 0.000 0.459 804 F N 1.963 121.861 119.950 -0.086 0.000 2.102 804 F HA -0.190 4.131 4.527 -0.343 0.000 0.298 804 F C 1.801 177.551 175.800 -0.084 0.000 1.105 804 F CA 1.366 59.236 58.000 -0.216 0.000 1.239 804 F CB -0.340 37.982 39.000 -1.130 0.000 0.991 804 F HN -0.107 nan 8.300 nan 0.000 0.474 805 L N -0.486 120.464 121.223 -0.456 0.000 1.989 805 L HA -0.310 3.825 4.340 -0.343 0.000 0.211 805 L C 2.746 179.528 176.870 -0.147 0.000 1.071 805 L CA 1.691 56.286 54.840 -0.410 0.000 0.749 805 L CB -1.375 40.590 42.059 -0.157 0.000 0.890 805 L HN 0.269 nan 8.230 nan 0.000 0.431 806 C N -0.375 118.932 119.300 0.011 0.000 2.413 806 C HA -0.229 4.025 4.460 -0.343 0.000 0.277 806 C C 2.964 178.056 174.990 0.171 0.000 1.228 806 C CA 0.966 60.094 59.018 0.183 0.000 1.731 806 C CB -0.703 27.175 27.740 0.229 0.000 2.042 806 C HN 0.482 nan 8.230 nan 0.000 0.468 807 M N 0.327 119.980 119.600 0.089 0.000 2.082 807 M HA -0.233 4.042 4.480 -0.343 0.000 0.258 807 M C 2.325 178.558 176.300 -0.111 0.000 1.069 807 M CA 1.944 57.261 55.300 0.029 0.000 1.102 807 M CB -0.584 32.084 32.600 0.114 0.000 1.336 807 M HN 0.403 nan 8.290 nan 0.000 0.404 808 K N 0.334 120.639 120.400 -0.158 0.000 2.063 808 K HA -0.163 3.951 4.320 -0.343 0.000 0.208 808 K C 1.886 178.525 176.600 0.066 0.000 1.048 808 K CA 1.656 57.831 56.287 -0.187 0.000 0.928 808 K CB -0.155 32.105 32.500 -0.400 0.000 0.713 808 K HN 0.297 nan 8.250 nan 0.000 0.442 809 A N 1.242 124.219 122.820 0.262 0.000 1.877 809 A HA -0.171 3.943 4.320 -0.343 0.000 0.216 809 A C 2.151 179.938 177.584 0.338 0.000 1.186 809 A CA 1.464 53.779 52.037 0.463 0.000 0.620 809 A CB -0.795 18.593 19.000 0.648 0.000 0.822 809 A HN 0.417 nan 8.150 nan 0.000 0.443 810 L N -0.640 120.801 121.223 0.363 0.000 2.187 810 L HA -0.167 3.967 4.340 -0.343 0.000 0.213 810 L C 2.452 179.420 176.870 0.163 0.000 1.100 810 L CA 0.994 56.039 54.840 0.342 0.000 0.765 810 L CB -0.236 42.004 42.059 0.301 0.000 0.904 810 L HN 0.452 nan 8.230 nan 0.000 0.437 811 L N -0.912 120.321 121.223 0.016 0.000 2.131 811 L HA -0.251 3.883 4.340 -0.343 0.000 0.210 811 L C 2.407 179.236 176.870 -0.067 0.000 1.092 811 L CA 0.696 55.493 54.840 -0.071 0.000 0.759 811 L CB -0.202 41.750 42.059 -0.179 0.000 0.903 811 L HN 0.310 nan 8.230 nan 0.000 0.435 812 L N -0.723 120.401 121.223 -0.166 0.000 2.191 812 L HA -0.146 3.988 4.340 -0.343 0.000 0.212 812 L C 0.828 177.427 176.870 -0.453 0.000 1.103 812 L CA 1.694 56.310 54.840 -0.374 0.000 0.769 812 L CB -0.259 41.386 42.059 -0.689 0.000 0.908 812 L HN 0.061 nan 8.230 nan 0.000 0.438 813 F N -1.450 118.558 119.950 0.097 0.000 2.963 813 F HA 0.355 4.676 4.527 -0.344 0.000 0.321 813 F C 1.319 177.255 175.800 0.227 0.000 1.234 813 F CA -0.226 57.880 58.000 0.178 0.000 1.296 813 F CB -0.321 38.519 39.000 -0.267 0.000 0.981 813 F HN -0.127 nan 8.300 nan 0.000 0.507 814 S N 0.937 116.770 115.700 0.222 0.000 2.749 814 S HA 0.411 4.675 4.470 -0.343 0.000 0.246 814 S C -0.054 174.544 174.600 -0.002 0.000 1.023 814 S CA -0.141 58.100 58.200 0.069 0.000 1.012 814 S CB 0.238 63.412 63.200 -0.044 0.000 0.942 814 S HN 0.379 nan 8.310 nan 0.000 0.531 815 I N 2.205 122.812 120.570 0.061 0.000 2.651 815 I HA 0.475 4.440 4.170 -0.343 0.000 0.287 815 I C -1.877 174.198 176.117 -0.069 0.000 1.244 815 I CA -0.897 60.380 61.300 -0.038 0.000 1.061 815 I CB 1.218 39.203 38.000 -0.025 0.000 1.286 815 I HN 0.176 nan 8.210 nan 0.000 0.434 816 I N 4.246 124.699 120.570 -0.195 0.000 3.191 816 I HA 0.723 4.688 4.170 -0.343 0.000 0.313 816 I C -2.905 173.024 176.117 -0.313 0.000 1.193 816 I CA -2.772 58.361 61.300 -0.279 0.000 0.968 816 I CB 2.031 39.800 38.000 -0.385 0.000 1.262 816 I HN 0.203 nan 8.210 nan 0.000 0.456 817 P HA 0.059 nan 4.420 nan 0.000 0.271 817 P C 0.737 177.939 177.300 -0.165 0.000 1.220 817 P CA -0.119 62.841 63.100 -0.234 0.000 0.768 817 P CB 1.272 32.882 31.700 -0.149 0.000 0.848 818 V N 3.463 123.295 119.914 -0.137 0.000 2.688 818 V HA -0.188 3.727 4.120 -0.343 0.000 0.256 818 V C 1.330 177.375 176.094 -0.082 0.000 1.084 818 V CA 2.449 64.689 62.300 -0.099 0.000 1.103 818 V CB -0.823 30.953 31.823 -0.079 0.000 0.688 818 V HN 0.656 nan 8.190 nan 0.000 0.480 819 D N -1.042 119.309 120.400 -0.082 0.000 2.325 819 D HA 0.240 4.674 4.640 -0.343 0.000 0.225 819 D C 0.837 177.093 176.300 -0.073 0.000 1.096 819 D CA 0.781 54.741 54.000 -0.066 0.000 0.844 819 D CB 0.104 40.871 40.800 -0.056 0.000 0.925 819 D HN 0.643 nan 8.370 nan 0.000 0.513 820 G N 0.217 108.961 108.800 -0.094 0.000 2.846 820 G HA2 -0.209 3.545 3.960 -0.343 0.000 0.660 820 G HA3 -0.209 3.545 3.960 -0.343 0.000 0.660 820 G C -0.407 174.434 174.900 -0.098 0.000 1.464 820 G CA -0.157 44.879 45.100 -0.107 0.000 0.891 820 G HN 0.303 nan 8.290 nan 0.000 0.552 821 L N 0.507 121.663 121.223 -0.112 0.000 2.569 821 L HA 0.416 4.550 4.340 -0.343 0.000 0.247 821 L C 2.137 178.969 176.870 -0.064 0.000 1.135 821 L CA -1.084 53.714 54.840 -0.070 0.000 0.812 821 L CB 0.247 42.261 42.059 -0.076 0.000 1.431 821 L HN 0.608 nan 8.230 nan 0.000 0.499 822 K N 0.452 120.815 120.400 -0.063 0.000 2.009 822 K HA -0.079 4.035 4.320 -0.343 0.000 0.210 822 K C 0.260 176.789 176.600 -0.119 0.000 1.049 822 K CA 1.541 57.741 56.287 -0.145 0.000 0.929 822 K CB -0.301 31.998 32.500 -0.335 0.000 0.714 822 K HN 0.500 nan 8.250 nan 0.000 0.440 823 N N 1.824 120.502 118.700 -0.036 0.000 2.918 823 N HA 0.021 4.555 4.740 -0.343 0.000 0.270 823 N C 0.624 176.108 175.510 -0.044 0.000 1.536 823 N CA -0.039 52.971 53.050 -0.068 0.000 0.877 823 N CB 1.556 40.099 38.487 0.094 0.000 1.190 823 N HN 0.102 nan 8.380 nan 0.000 0.492 824 Q N 1.523 121.289 119.800 -0.057 0.000 2.217 824 Q HA -0.155 3.979 4.340 -0.343 0.000 0.209 824 Q C 1.601 177.619 176.000 0.030 0.000 0.988 824 Q CA 1.783 57.586 55.803 0.001 0.000 0.878 824 Q CB 0.136 28.850 28.738 -0.040 0.000 0.909 824 Q HN 0.350 nan 8.270 nan 0.000 0.424 825 K N -1.078 119.244 120.400 -0.130 0.000 2.026 825 K HA -0.141 3.973 4.320 -0.343 0.000 0.208 825 K C 1.756 178.317 176.600 -0.066 0.000 1.048 825 K CA 1.555 57.740 56.287 -0.170 0.000 0.929 825 K CB -0.223 32.060 32.500 -0.363 0.000 0.713 825 K HN 0.225 nan 8.250 nan 0.000 0.439 826 F N 0.028 120.006 119.950 0.047 0.000 2.134 826 F HA -0.157 4.165 4.527 -0.343 0.000 0.299 826 F C 2.180 177.984 175.800 0.007 0.000 1.097 826 F CA 0.778 58.787 58.000 0.016 0.000 1.264 826 F CB -1.032 37.978 39.000 0.018 0.000 1.001 826 F HN 0.019 nan 8.300 nan 0.000 0.479 827 F N 1.508 121.532 119.950 0.124 0.000 2.126 827 F HA -0.243 4.078 4.527 -0.344 0.000 0.299 827 F C 2.123 177.915 175.800 -0.014 0.000 1.096 827 F CA 1.840 59.867 58.000 0.046 0.000 1.255 827 F CB -0.476 38.564 39.000 0.067 0.000 0.997 827 F HN -0.116 nan 8.300 nan 0.000 0.479 828 D N 0.243 120.721 120.400 0.130 0.000 2.144 828 D HA -0.204 4.230 4.640 -0.343 0.000 0.199 828 D C 2.262 178.508 176.300 -0.090 0.000 0.984 828 D CA 1.369 55.382 54.000 0.022 0.000 0.834 828 D CB -0.536 40.307 40.800 0.073 0.000 0.955 828 D HN 0.493 nan 8.370 nan 0.000 0.465 829 E N 0.782 120.951 120.200 -0.052 0.000 2.047 829 E HA -0.161 3.984 4.350 -0.343 0.000 0.191 829 E C 2.162 178.677 176.600 -0.141 0.000 0.987 829 E CA 0.490 56.858 56.400 -0.053 0.000 0.799 829 E CB -0.308 29.410 29.700 0.030 0.000 0.752 829 E HN 0.150 nan 8.360 nan 0.000 0.449 830 L N 1.697 122.774 121.223 -0.244 0.000 2.046 830 L HA -0.109 4.026 4.340 -0.343 0.000 0.208 830 L C 2.854 179.363 176.870 -0.602 0.000 1.077 830 L CA 1.866 56.452 54.840 -0.425 0.000 0.747 830 L CB -0.638 41.051 42.059 -0.617 0.000 0.896 830 L HN 0.110 nan 8.230 nan 0.000 0.432 831 R N -0.985 119.099 120.500 -0.693 0.000 2.073 831 R HA -0.173 3.961 4.340 -0.343 0.000 0.229 831 R C 2.358 178.557 176.300 -0.168 0.000 1.120 831 R CA 1.682 57.463 56.100 -0.532 0.000 0.967 831 R CB -0.314 29.671 30.300 -0.524 0.000 0.862 831 R HN 0.427 nan 8.270 nan 0.000 0.436 832 M N 0.518 120.041 119.600 -0.127 0.000 2.117 832 M HA -0.170 4.105 4.480 -0.343 0.000 0.262 832 M C 1.216 177.493 176.300 -0.037 0.000 1.065 832 M CA 2.039 57.316 55.300 -0.039 0.000 1.114 832 M CB -0.213 32.362 32.600 -0.042 0.000 1.361 832 M HN 0.270 nan 8.290 nan 0.000 0.408 833 N N -1.045 117.609 118.700 -0.077 0.000 2.166 833 N HA -0.187 4.347 4.740 -0.343 0.000 0.186 833 N C 1.430 176.807 175.510 -0.221 0.000 1.019 833 N CA 1.505 54.467 53.050 -0.147 0.000 0.856 833 N CB -0.220 38.169 38.487 -0.164 0.000 0.993 833 N HN 0.427 nan 8.380 nan 0.000 0.426 834 Y N 1.066 121.233 120.300 -0.222 0.000 2.314 834 Y HA -0.003 4.340 4.550 -0.344 0.000 0.293 834 Y C 2.082 177.979 175.900 -0.004 0.000 1.129 834 Y CA 0.568 58.595 58.100 -0.123 0.000 1.201 834 Y CB 0.053 38.503 38.460 -0.017 0.000 0.999 834 Y HN 0.067 nan 8.280 nan 0.000 0.541 835 I N -0.248 120.420 120.570 0.164 0.000 2.252 835 I HA -0.274 3.691 4.170 -0.343 0.000 0.245 835 I C 2.028 178.217 176.117 0.120 0.000 1.102 835 I CA 1.066 62.504 61.300 0.230 0.000 1.385 835 I CB -0.233 37.943 38.000 0.293 0.000 1.064 835 I HN 0.098 nan 8.210 nan 0.000 0.414 836 K N 0.666 121.066 120.400 -0.001 0.000 2.147 836 K HA -0.152 3.962 4.320 -0.343 0.000 0.205 836 K C 1.848 178.381 176.600 -0.112 0.000 1.049 836 K CA 1.107 57.349 56.287 -0.075 0.000 0.936 836 K CB -0.293 32.137 32.500 -0.116 0.000 0.722 836 K HN 0.363 nan 8.250 nan 0.000 0.446 837 E N 0.815 120.902 120.200 -0.188 0.000 2.072 837 E HA -0.111 4.033 4.350 -0.343 0.000 0.190 837 E C 2.050 178.656 176.600 0.011 0.000 0.982 837 E CA 0.421 56.687 56.400 -0.223 0.000 0.803 837 E CB -0.316 28.992 29.700 -0.652 0.000 0.755 837 E HN 0.127 nan 8.360 nan 0.000 0.453 838 L N 1.676 122.959 121.223 0.100 0.000 2.191 838 L HA -0.163 3.971 4.340 -0.343 0.000 0.212 838 L C 1.683 178.662 176.870 0.182 0.000 1.103 838 L CA 1.802 56.750 54.840 0.180 0.000 0.769 838 L CB -0.250 41.944 42.059 0.226 0.000 0.908 838 L HN -0.051 nan 8.230 nan 0.000 0.438 839 D N -1.031 119.441 120.400 0.120 0.000 2.213 839 D HA -0.156 4.278 4.640 -0.343 0.000 0.205 839 D C 2.340 178.638 176.300 -0.003 0.000 0.961 839 D CA 0.751 54.762 54.000 0.019 0.000 0.853 839 D CB 0.019 40.723 40.800 -0.159 0.000 0.967 839 D HN 0.275 nan 8.370 nan 0.000 0.496 840 R N 0.378 120.875 120.500 -0.006 0.000 2.090 840 R HA -0.010 4.125 4.340 -0.343 0.000 0.228 840 R C 1.919 178.239 176.300 0.034 0.000 1.110 840 R CA 1.115 57.211 56.100 -0.006 0.000 0.973 840 R CB -0.325 29.956 30.300 -0.032 0.000 0.869 840 R HN 0.363 nan 8.270 nan 0.000 0.440 841 I N -1.663 118.948 120.570 0.069 0.000 3.620 841 I HA 0.103 4.067 4.170 -0.343 0.000 0.305 841 I C 0.922 177.094 176.117 0.092 0.000 1.243 841 I CA 0.642 61.995 61.300 0.089 0.000 1.196 841 I CB 0.185 38.256 38.000 0.118 0.000 1.004 841 I HN 0.089 nan 8.210 nan 0.000 0.487 842 I N 0.080 120.699 120.570 0.081 0.000 4.403 842 I HA 0.306 4.271 4.170 -0.343 0.000 0.331 842 I C 2.131 178.282 176.117 0.057 0.000 1.327 842 I CA 0.591 61.944 61.300 0.088 0.000 1.175 842 I CB 0.549 38.622 38.000 0.121 0.000 1.165 842 I HN 0.326 nan 8.210 nan 0.000 0.413 843 A N 0.564 123.405 122.820 0.036 0.000 1.993 843 A HA 0.076 4.190 4.320 -0.343 0.000 0.202 843 A C 1.241 178.838 177.584 0.021 0.000 1.461 843 A CA 0.273 52.321 52.037 0.019 0.000 0.824 843 A CB -0.516 18.481 19.000 -0.005 0.000 1.024 843 A HN 0.492 nan 8.150 nan 0.000 0.507 844 C N 1.135 120.449 119.300 0.022 0.000 2.597 844 C HA 0.515 4.770 4.460 -0.343 0.000 0.412 844 C C 1.005 176.013 174.990 0.030 0.000 1.348 844 C CA -0.704 58.328 59.018 0.023 0.000 1.769 844 C CB -1.477 26.279 27.740 0.025 0.000 2.641 844 C HN 0.952 nan 8.230 nan 0.000 0.612 845 K N 1.496 121.911 120.400 0.025 0.000 2.511 845 K HA 0.422 4.537 4.320 -0.343 0.000 0.277 845 K C 1.036 177.657 176.600 0.035 0.000 1.025 845 K CA 1.706 58.010 56.287 0.028 0.000 1.112 845 K CB -0.568 31.945 32.500 0.023 0.000 0.859 845 K HN 2.224 nan 8.250 nan 0.000 0.485 846 R N 0.300 120.823 120.500 0.039 0.000 1.778 846 R HA 0.285 4.419 4.340 -0.343 0.000 0.029 846 R C 1.930 178.260 176.300 0.049 0.000 0.821 846 R CA 1.727 57.855 56.100 0.046 0.000 3.483 846 R CB -1.113 29.219 30.300 0.054 0.000 0.790 846 R HN 1.637 nan 8.270 nan 0.000 0.574 847 K N -0.381 120.049 120.400 0.051 0.000 2.562 847 K HA 0.582 4.697 4.320 -0.343 0.000 0.218 847 K C 1.545 178.173 176.600 0.047 0.000 1.374 847 K CA 1.653 57.972 56.287 0.053 0.000 0.996 847 K CB -0.922 31.617 32.500 0.066 0.000 1.127 847 K HN 2.077 nan 8.250 nan 0.000 0.603 848 N N -0.259 118.467 118.700 0.042 0.000 1.127 848 N HA 0.107 4.641 4.740 -0.343 0.000 0.124 848 N C 0.192 175.725 175.510 0.038 0.000 0.690 848 N CA 2.939 56.010 53.050 0.035 0.000 0.874 848 N CB -2.451 36.053 38.487 0.029 0.000 1.192 848 N HN 2.065 nan 8.380 nan 0.000 0.573 849 P HA 0.541 nan 4.420 nan 0.000 0.195 849 P C 0.869 178.189 177.300 0.032 0.000 1.031 849 P CA 2.493 65.613 63.100 0.034 0.000 0.818 849 P CB -1.978 29.747 31.700 0.042 0.000 0.536 850 T N 0.611 115.180 114.554 0.026 0.000 3.026 850 T HA 0.050 4.194 4.350 -0.343 0.000 0.271 850 T C 1.857 176.574 174.700 0.029 0.000 1.149 850 T CA 2.441 64.554 62.100 0.022 0.000 1.088 850 T CB -0.551 68.327 68.868 0.016 0.000 0.857 850 T HN 0.778 nan 8.240 nan 0.000 0.551 851 S N 0.275 115.998 115.700 0.039 0.000 2.795 851 S HA -0.016 4.248 4.470 -0.343 0.000 0.236 851 S C 1.977 176.618 174.600 0.069 0.000 0.973 851 S CA -0.047 58.185 58.200 0.054 0.000 0.982 851 S CB -1.078 62.158 63.200 0.060 0.000 0.786 851 S HN 0.776 nan 8.310 nan 0.000 0.538 852 C N 1.028 120.359 119.300 0.052 0.000 2.399 852 C HA -0.050 4.204 4.460 -0.343 0.000 0.296 852 C C 2.614 177.647 174.990 0.071 0.000 1.415 852 C CA 0.783 59.830 59.018 0.049 0.000 1.798 852 C CB -1.454 26.291 27.740 0.008 0.000 1.802 852 C HN 0.613 nan 8.230 nan 0.000 0.549 853 S N -0.897 114.855 115.700 0.087 0.000 2.527 853 S HA 0.014 4.278 4.470 -0.343 0.000 0.225 853 S C 1.891 176.609 174.600 0.196 0.000 1.046 853 S CA -0.001 58.278 58.200 0.131 0.000 0.929 853 S CB -0.225 63.020 63.200 0.075 0.000 0.851 853 S HN 0.610 nan 8.310 nan 0.000 0.565 854 R N 1.407 121.987 120.500 0.133 0.000 2.103 854 R HA -0.092 4.042 4.340 -0.343 0.000 0.242 854 R C 2.355 178.763 176.300 0.181 0.000 1.142 854 R CA 1.495 57.679 56.100 0.140 0.000 0.960 854 R CB -0.134 30.216 30.300 0.084 0.000 0.858 854 R HN 0.052 nan 8.270 nan 0.000 0.439 855 R N -0.273 120.324 120.500 0.161 0.000 2.096 855 R HA -0.139 3.996 4.340 -0.343 0.000 0.235 855 R C 1.862 178.269 176.300 0.178 0.000 1.127 855 R CA 1.648 57.840 56.100 0.153 0.000 0.968 855 R CB -0.772 29.613 30.300 0.141 0.000 0.861 855 R HN 0.313 nan 8.270 nan 0.000 0.440 856 F N -0.589 119.400 119.950 0.064 0.000 2.163 856 F HA -0.099 4.224 4.527 -0.341 0.000 0.297 856 F C 1.844 177.673 175.800 0.048 0.000 1.094 856 F CA 1.307 59.322 58.000 0.027 0.000 1.290 856 F CB -0.669 38.342 39.000 0.017 0.000 1.017 856 F HN 0.107 nan 8.300 nan 0.000 0.483 857 Y N 1.270 121.614 120.300 0.074 0.000 2.165 857 Y HA -0.287 4.053 4.550 -0.350 0.000 0.286 857 Y C 2.432 178.288 175.900 -0.073 0.000 1.155 857 Y CA 2.272 60.385 58.100 0.022 0.000 1.164 857 Y CB -0.634 37.866 38.460 0.067 0.000 0.978 857 Y HN 0.214 nan 8.280 nan 0.000 0.513 858 Q N -0.326 119.472 119.800 -0.003 0.000 2.046 858 Q HA -0.161 3.974 4.340 -0.343 0.000 0.200 858 Q C 2.361 178.277 176.000 -0.139 0.000 0.975 858 Q CA 1.847 57.606 55.803 -0.074 0.000 0.836 858 Q CB -0.252 28.511 28.738 0.041 0.000 0.896 858 Q HN 0.490 nan 8.270 nan 0.000 0.428 859 L N 0.511 121.649 121.223 -0.141 0.000 2.017 859 L HA -0.167 3.967 4.340 -0.343 0.000 0.208 859 L C 2.726 179.441 176.870 -0.258 0.000 1.073 859 L CA 1.661 56.413 54.840 -0.146 0.000 0.745 859 L CB -1.021 40.974 42.059 -0.106 0.000 0.894 859 L HN 0.430 nan 8.230 nan 0.000 0.432 860 T N -3.493 110.753 114.554 -0.513 0.000 2.962 860 T HA -0.155 3.990 4.350 -0.343 0.000 0.270 860 T C 1.933 176.553 174.700 -0.133 0.000 1.088 860 T CA 0.662 62.399 62.100 -0.604 0.000 1.127 860 T CB -0.092 68.020 68.868 -1.260 0.000 0.883 860 T HN 0.052 nan 8.240 nan 0.000 0.493 861 K N 0.536 120.815 120.400 -0.202 0.000 2.116 861 K HA 0.191 4.305 4.320 -0.343 0.000 0.203 861 K C 2.128 178.680 176.600 -0.079 0.000 1.052 861 K CA 0.571 56.729 56.287 -0.216 0.000 0.952 861 K CB -0.593 31.631 32.500 -0.461 0.000 0.729 861 K HN 0.375 nan 8.250 nan 0.000 0.446 862 L N 1.283 122.461 121.223 -0.075 0.000 2.072 862 L HA -0.058 4.077 4.340 -0.343 0.000 0.205 862 L C 2.097 178.982 176.870 0.025 0.000 1.079 862 L CA 1.303 56.130 54.840 -0.022 0.000 0.752 862 L CB -0.439 41.604 42.059 -0.027 0.000 0.906 862 L HN 0.064 nan 8.230 nan 0.000 0.436 863 L N -0.612 120.612 121.223 0.002 0.000 2.012 863 L HA -0.252 3.882 4.340 -0.343 0.000 0.210 863 L C 2.277 179.180 176.870 0.054 0.000 1.073 863 L CA 1.539 56.374 54.840 -0.008 0.000 0.748 863 L CB -0.877 41.209 42.059 0.044 0.000 0.891 863 L HN 0.303 nan 8.230 nan 0.000 0.431 864 D N -0.276 120.218 120.400 0.158 0.000 2.149 864 D HA -0.161 4.273 4.640 -0.343 0.000 0.198 864 D C 2.343 178.780 176.300 0.229 0.000 0.990 864 D CA 1.749 55.909 54.000 0.267 0.000 0.839 864 D CB -0.114 40.932 40.800 0.410 0.000 0.948 864 D HN 0.368 nan 8.370 nan 0.000 0.460 865 S N 0.328 116.104 115.700 0.127 0.000 2.474 865 S HA -0.125 4.139 4.470 -0.343 0.000 0.235 865 S C 2.194 176.841 174.600 0.078 0.000 0.997 865 S CA 1.075 59.328 58.200 0.089 0.000 0.949 865 S CB -0.609 62.608 63.200 0.029 0.000 0.766 865 S HN 0.258 nan 8.310 nan 0.000 0.517 866 V N -0.803 119.153 119.914 0.070 0.000 2.667 866 V HA -0.070 3.845 4.120 -0.343 0.000 0.252 866 V C 2.447 178.553 176.094 0.019 0.000 1.065 866 V CA 1.259 63.597 62.300 0.063 0.000 1.083 866 V CB -0.872 31.000 31.823 0.081 0.000 0.692 866 V HN 0.245 nan 8.190 nan 0.000 0.468 867 Q N 0.963 120.770 119.800 0.012 0.000 2.030 867 Q HA -0.086 4.049 4.340 -0.343 0.000 0.204 867 Q C 0.633 176.677 176.000 0.072 0.000 0.986 867 Q CA 2.757 58.556 55.803 -0.008 0.000 0.843 867 Q CB -2.076 26.576 28.738 -0.143 0.000 0.904 867 Q HN 0.546 nan 8.270 nan 0.000 0.420 868 P HA -0.069 nan 4.420 nan 0.000 0.217 868 P C 1.381 178.713 177.300 0.053 0.000 1.150 868 P CA 0.966 64.132 63.100 0.110 0.000 0.832 868 P CB -0.104 31.655 31.700 0.100 0.000 0.787 869 I N -0.684 119.904 120.570 0.029 0.000 2.226 869 I HA -0.236 3.728 4.170 -0.343 0.000 0.245 869 I C 2.246 178.333 176.117 -0.050 0.000 1.100 869 I CA 1.462 62.762 61.300 -0.000 0.000 1.374 869 I CB -0.799 37.203 38.000 0.003 0.000 1.057 869 I HN -0.084 nan 8.210 nan 0.000 0.413 870 A N 0.544 123.310 122.820 -0.089 0.000 1.969 870 A HA -0.201 3.913 4.320 -0.343 0.000 0.218 870 A C 2.467 179.884 177.584 -0.279 0.000 1.169 870 A CA 1.260 53.140 52.037 -0.261 0.000 0.635 870 A CB -0.564 18.270 19.000 -0.277 0.000 0.810 870 A HN 0.315 nan 8.150 nan 0.000 0.445 871 R N -0.042 120.449 120.500 -0.014 0.000 2.075 871 R HA -0.122 4.013 4.340 -0.343 0.000 0.232 871 R C 1.855 178.223 176.300 0.114 0.000 1.126 871 R CA 1.616 57.795 56.100 0.133 0.000 0.963 871 R CB -0.230 30.149 30.300 0.130 0.000 0.858 871 R HN 0.695 nan 8.270 nan 0.000 0.435 872 E N 0.352 120.594 120.200 0.071 0.000 2.110 872 E HA -0.177 3.967 4.350 -0.343 0.000 0.193 872 E C 2.056 178.740 176.600 0.140 0.000 0.988 872 E CA 1.140 57.606 56.400 0.110 0.000 0.804 872 E CB -0.030 29.718 29.700 0.080 0.000 0.745 872 E HN 0.347 nan 8.360 nan 0.000 0.458 873 L N -0.238 121.004 121.223 0.032 0.000 2.109 873 L HA -0.126 4.009 4.340 -0.343 0.000 0.207 873 L C 2.243 179.206 176.870 0.156 0.000 1.086 873 L CA 1.094 55.955 54.840 0.034 0.000 0.760 873 L CB -0.474 41.509 42.059 -0.126 0.000 0.910 873 L HN 0.195 nan 8.230 nan 0.000 0.437 874 H N -0.444 118.685 119.070 0.100 0.000 2.290 874 H HA -0.185 4.166 4.556 -0.342 0.000 0.298 874 H C 2.446 177.904 175.328 0.216 0.000 1.087 874 H CA 1.460 57.582 56.048 0.123 0.000 1.291 874 H CB 0.155 29.942 29.762 0.042 0.000 1.369 874 H HN 0.326 nan 8.280 nan 0.000 0.492 875 Q N -0.199 119.799 119.800 0.330 0.000 2.084 875 Q HA -0.183 3.952 4.340 -0.343 0.000 0.202 875 Q C 2.206 178.429 176.000 0.372 0.000 0.978 875 Q CA 1.298 57.278 55.803 0.296 0.000 0.844 875 Q CB -0.326 28.541 28.738 0.215 0.000 0.898 875 Q HN 0.417 nan 8.270 nan 0.000 0.426 876 F N 1.368 121.450 119.950 0.221 0.000 2.102 876 F HA -0.199 4.124 4.527 -0.341 0.000 0.298 876 F C 2.330 178.287 175.800 0.262 0.000 1.105 876 F CA 1.403 59.532 58.000 0.214 0.000 1.239 876 F CB -0.395 38.706 39.000 0.169 0.000 0.991 876 F HN 0.028 nan 8.300 nan 0.000 0.474 877 A N -0.156 123.017 122.820 0.589 0.000 1.908 877 A HA -0.248 3.866 4.320 -0.343 0.000 0.218 877 A C 2.145 179.962 177.584 0.388 0.000 1.181 877 A CA 1.722 54.090 52.037 0.552 0.000 0.627 877 A CB -1.616 17.717 19.000 0.555 0.000 0.818 877 A HN 0.536 nan 8.150 nan 0.000 0.445 878 F N 1.463 121.533 119.950 0.201 0.000 2.075 878 F HA -0.201 4.120 4.527 -0.343 0.000 0.297 878 F C 1.824 177.630 175.800 0.009 0.000 1.113 878 F CA 2.226 60.275 58.000 0.082 0.000 1.218 878 F CB -0.296 38.756 39.000 0.087 0.000 0.984 878 F HN 0.255 nan 8.300 nan 0.000 0.472 879 D N 0.510 120.871 120.400 -0.065 0.000 2.117 879 D HA -0.183 4.251 4.640 -0.343 0.000 0.197 879 D C 2.280 178.451 176.300 -0.216 0.000 0.987 879 D CA 1.392 55.259 54.000 -0.221 0.000 0.829 879 D CB -0.776 39.957 40.800 -0.112 0.000 0.961 879 D HN 0.326 nan 8.370 nan 0.000 0.460 880 L N 0.700 121.864 121.223 -0.099 0.000 2.042 880 L HA -0.120 4.014 4.340 -0.343 0.000 0.210 880 L C 2.129 179.023 176.870 0.040 0.000 1.076 880 L CA 1.262 56.151 54.840 0.081 0.000 0.749 880 L CB -0.695 41.563 42.059 0.332 0.000 0.893 880 L HN 0.007 nan 8.230 nan 0.000 0.432 881 L N -0.912 120.146 121.223 -0.274 0.000 2.056 881 L HA -0.164 3.971 4.340 -0.343 0.000 0.207 881 L C 2.347 178.961 176.870 -0.426 0.000 1.078 881 L CA 1.573 55.970 54.840 -0.739 0.000 0.749 881 L CB -0.558 40.953 42.059 -0.913 0.000 0.901 881 L HN 0.206 nan 8.230 nan 0.000 0.433 882 I N 0.543 120.850 120.570 -0.440 0.000 2.163 882 I HA -0.242 3.722 4.170 -0.343 0.000 0.243 882 I C 1.621 177.630 176.117 -0.179 0.000 1.085 882 I CA 1.617 62.706 61.300 -0.351 0.000 1.347 882 I CB -1.320 36.407 38.000 -0.454 0.000 1.044 882 I HN 0.480 nan 8.210 nan 0.000 0.408 883 K N 0.179 120.503 120.400 -0.126 0.000 2.699 883 K HA 0.219 4.333 4.320 -0.343 0.000 0.210 883 K C 1.158 177.784 176.600 0.042 0.000 1.076 883 K CA 0.175 56.440 56.287 -0.036 0.000 1.109 883 K CB -0.221 32.255 32.500 -0.041 0.000 0.862 883 K HN 0.136 nan 8.250 nan 0.000 0.470 884 S N -0.367 115.371 115.700 0.063 0.000 2.356 884 S HA -0.225 4.039 4.470 -0.343 0.000 0.223 884 S C 1.730 176.459 174.600 0.214 0.000 1.032 884 S CA 1.175 59.496 58.200 0.202 0.000 1.005 884 S CB -0.658 62.699 63.200 0.261 0.000 0.867 884 S HN 0.586 nan 8.310 nan 0.000 0.449 885 H N -0.120 118.989 119.070 0.066 0.000 2.556 885 H HA 0.403 4.753 4.556 -0.343 0.000 0.268 885 H C 1.447 176.803 175.328 0.047 0.000 0.996 885 H CA 0.658 56.740 56.048 0.057 0.000 1.157 885 H CB -0.112 29.670 29.762 0.034 0.000 1.355 885 H HN 0.383 nan 8.280 nan 0.000 0.597 886 M N -0.305 119.320 119.600 0.042 0.000 2.509 886 M HA 0.072 4.346 4.480 -0.343 0.000 0.250 886 M C 0.923 177.223 176.300 0.000 0.000 1.132 886 M CA 0.402 55.701 55.300 -0.001 0.000 1.080 886 M CB 0.634 33.242 32.600 0.015 0.000 1.408 886 M HN 0.150 nan 8.290 nan 0.000 0.484 887 V N -4.681 115.261 119.914 0.047 0.000 3.253 887 V HA 0.433 4.347 4.120 -0.343 0.000 0.320 887 V C 0.502 176.656 176.094 0.101 0.000 1.442 887 V CA 0.074 62.440 62.300 0.109 0.000 1.097 887 V CB -0.760 31.218 31.823 0.259 0.000 1.008 887 V HN 0.304 nan 8.190 nan 0.000 0.463 888 S N -0.410 115.292 115.700 0.003 0.000 3.698 888 S HA -0.130 4.134 4.470 -0.343 0.000 0.338 888 S C 0.113 174.737 174.600 0.039 0.000 1.089 888 S CA 0.782 58.974 58.200 -0.013 0.000 0.991 888 S CB -1.646 61.549 63.200 -0.008 0.000 0.909 888 S HN 0.784 nan 8.310 nan 0.000 0.485 889 V N 2.383 122.349 119.914 0.087 0.000 2.328 889 V HA 0.280 4.194 4.120 -0.343 0.000 0.278 889 V C 0.281 176.445 176.094 0.117 0.000 1.021 889 V CA -0.767 61.557 62.300 0.040 0.000 0.838 889 V CB 1.501 33.353 31.823 0.050 0.000 0.999 889 V HN 0.337 nan 8.190 nan 0.000 0.447 890 D N 4.585 124.999 120.400 0.024 0.000 2.308 890 D HA 0.332 4.766 4.640 -0.343 0.000 0.251 890 D C -0.753 175.532 176.300 -0.025 0.000 1.127 890 D CA 0.190 54.232 54.000 0.069 0.000 0.876 890 D CB 1.658 42.478 40.800 0.032 0.000 1.176 890 D HN 0.270 nan 8.370 nan 0.000 0.446 891 F N 3.196 123.156 119.950 0.016 0.000 2.402 891 F HA 0.251 4.572 4.527 -0.343 0.000 0.355 891 F C -1.524 174.272 175.800 -0.007 0.000 1.123 891 F CA -1.788 56.215 58.000 0.006 0.000 1.021 891 F CB 1.544 40.551 39.000 0.013 0.000 1.160 891 F HN 0.077 nan 8.300 nan 0.000 0.451 892 P HA 0.020 nan 4.420 nan 0.000 0.271 892 P C 0.674 178.013 177.300 0.066 0.000 1.233 892 P CA -0.126 63.009 63.100 0.058 0.000 0.789 892 P CB 1.080 32.786 31.700 0.010 0.000 0.951 893 E N 0.629 120.845 120.200 0.027 0.000 2.037 893 E HA -0.251 3.893 4.350 -0.343 0.000 0.214 893 E C 1.778 178.375 176.600 -0.006 0.000 1.041 893 E CA 1.826 58.232 56.400 0.010 0.000 0.872 893 E CB -0.265 29.432 29.700 -0.006 0.000 0.785 893 E HN 0.215 nan 8.360 nan 0.000 0.476 894 M N -0.201 119.380 119.600 -0.032 0.000 2.089 894 M HA -0.241 4.033 4.480 -0.343 0.000 0.257 894 M C 2.388 178.632 176.300 -0.094 0.000 1.071 894 M CA 1.611 56.866 55.300 -0.074 0.000 1.096 894 M CB -1.017 31.522 32.600 -0.102 0.000 1.330 894 M HN 0.350 nan 8.290 nan 0.000 0.403 895 M N -0.544 119.025 119.600 -0.053 0.000 2.117 895 M HA -0.111 4.163 4.480 -0.343 0.000 0.262 895 M C 2.380 178.730 176.300 0.083 0.000 1.065 895 M CA 1.830 57.127 55.300 -0.004 0.000 1.114 895 M CB -1.551 31.128 32.600 0.131 0.000 1.361 895 M HN 0.339 nan 8.290 nan 0.000 0.408 896 A N -0.334 122.540 122.820 0.089 0.000 1.930 896 A HA -0.185 3.930 4.320 -0.343 0.000 0.217 896 A C 2.161 179.735 177.584 -0.017 0.000 1.175 896 A CA 1.815 53.852 52.037 0.001 0.000 0.627 896 A CB -0.691 18.307 19.000 -0.003 0.000 0.815 896 A HN 0.587 nan 8.150 nan 0.000 0.443 897 E N -0.163 120.028 120.200 -0.015 0.000 2.028 897 E HA -0.143 4.002 4.350 -0.343 0.000 0.191 897 E C 1.909 178.506 176.600 -0.004 0.000 0.988 897 E CA 1.217 57.607 56.400 -0.017 0.000 0.799 897 E CB -0.188 29.494 29.700 -0.030 0.000 0.755 897 E HN 0.647 nan 8.360 nan 0.000 0.447 898 I N 0.958 121.505 120.570 -0.037 0.000 2.315 898 I HA -0.250 3.715 4.170 -0.343 0.000 0.248 898 I C 2.340 178.536 176.117 0.132 0.000 1.117 898 I CA 0.825 62.118 61.300 -0.011 0.000 1.404 898 I CB -0.157 37.714 38.000 -0.216 0.000 1.071 898 I HN 0.220 nan 8.210 nan 0.000 0.419 899 I N 0.520 121.183 120.570 0.156 0.000 2.394 899 I HA -0.229 3.735 4.170 -0.343 0.000 0.251 899 I C 2.508 178.764 176.117 0.231 0.000 1.136 899 I CA 1.536 62.993 61.300 0.263 0.000 1.425 899 I CB -0.239 37.908 38.000 0.246 0.000 1.079 899 I HN 0.297 nan 8.210 nan 0.000 0.425 900 S N -0.878 114.903 115.700 0.134 0.000 2.503 900 S HA 0.086 4.351 4.470 -0.343 0.000 0.217 900 S C 1.611 176.279 174.600 0.113 0.000 0.999 900 S CA 0.058 58.342 58.200 0.140 0.000 0.914 900 S CB 0.186 63.418 63.200 0.053 0.000 0.782 900 S HN 0.196 nan 8.310 nan 0.000 0.520 901 V N 0.843 120.811 119.914 0.091 0.000 2.908 901 V HA 0.141 4.055 4.120 -0.343 0.000 0.240 901 V C 2.402 178.554 176.094 0.097 0.000 1.117 901 V CA 0.692 63.036 62.300 0.074 0.000 1.133 901 V CB 0.095 31.946 31.823 0.047 0.000 0.857 901 V HN 0.344 nan 8.190 nan 0.000 0.478 902 Q N -0.435 119.445 119.800 0.133 0.000 2.304 902 Q HA 0.117 4.252 4.340 -0.343 0.000 0.204 902 Q C 2.296 178.402 176.000 0.177 0.000 0.936 902 Q CA 0.940 56.867 55.803 0.205 0.000 0.878 902 Q CB -0.250 28.630 28.738 0.237 0.000 0.983 902 Q HN 0.479 nan 8.270 nan 0.000 0.516 903 V N 2.370 122.379 119.914 0.158 0.000 2.332 903 V HA -0.188 3.726 4.120 -0.343 0.000 0.248 903 V C -0.709 175.322 176.094 -0.106 0.000 1.055 903 V CA 2.002 64.307 62.300 0.010 0.000 1.038 903 V CB -1.845 30.073 31.823 0.157 0.000 0.651 903 V HN 0.190 nan 8.190 nan 0.000 0.450 904 P HA -0.173 nan 4.420 nan 0.000 0.216 904 P C 1.546 178.755 177.300 -0.151 0.000 1.150 904 P CA 1.467 64.449 63.100 -0.198 0.000 0.843 904 P CB -0.095 31.536 31.700 -0.115 0.000 0.787 905 K N -0.902 119.448 120.400 -0.085 0.000 2.147 905 K HA -0.089 4.025 4.320 -0.343 0.000 0.205 905 K C 2.039 178.543 176.600 -0.160 0.000 1.049 905 K CA 1.119 57.347 56.287 -0.097 0.000 0.936 905 K CB -0.508 31.962 32.500 -0.051 0.000 0.722 905 K HN 0.212 nan 8.250 nan 0.000 0.446 906 I N 0.953 121.409 120.570 -0.191 0.000 2.193 906 I HA -0.244 3.720 4.170 -0.343 0.000 0.240 906 I C 2.144 178.159 176.117 -0.171 0.000 1.084 906 I CA 1.135 62.299 61.300 -0.226 0.000 1.365 906 I CB -0.263 37.538 38.000 -0.331 0.000 1.064 906 I HN 0.088 nan 8.210 nan 0.000 0.410 907 L N 0.558 121.671 121.223 -0.184 0.000 2.131 907 L HA -0.157 3.978 4.340 -0.343 0.000 0.210 907 L C 2.525 179.313 176.870 -0.138 0.000 1.092 907 L CA 1.505 56.251 54.840 -0.158 0.000 0.759 907 L CB -0.640 41.276 42.059 -0.239 0.000 0.903 907 L HN 0.363 nan 8.230 nan 0.000 0.435 908 S N -0.939 114.676 115.700 -0.142 0.000 2.593 908 S HA 0.168 4.433 4.470 -0.343 0.000 0.217 908 S C 1.530 176.078 174.600 -0.086 0.000 0.966 908 S CA 0.363 58.498 58.200 -0.108 0.000 0.914 908 S CB 0.448 63.587 63.200 -0.101 0.000 0.776 908 S HN 0.549 nan 8.310 nan 0.000 0.523 909 G N 1.514 110.257 108.800 -0.095 0.000 2.176 909 G HA2 -0.291 3.464 3.960 -0.343 0.000 0.253 909 G HA3 -0.291 3.464 3.960 -0.343 0.000 0.253 909 G C 0.799 175.641 174.900 -0.097 0.000 0.979 909 G CA 0.435 45.485 45.100 -0.083 0.000 0.641 909 G HN 0.530 nan 8.290 nan 0.000 0.530 910 K N -0.434 119.899 120.400 -0.113 0.000 2.148 910 K HA 0.277 4.391 4.320 -0.343 0.000 0.204 910 K C 1.233 177.727 176.600 -0.177 0.000 1.050 910 K CA 1.458 57.673 56.287 -0.120 0.000 0.942 910 K CB 0.300 32.738 32.500 -0.103 0.000 0.724 910 K HN 0.937 nan 8.250 nan 0.000 0.446 911 V N 0.788 120.557 119.914 -0.242 0.000 2.588 911 V HA 0.497 4.411 4.120 -0.343 0.000 0.304 911 V C -1.306 174.628 176.094 -0.268 0.000 1.042 911 V CA -0.962 61.125 62.300 -0.356 0.000 0.877 911 V CB 1.814 33.197 31.823 -0.733 0.000 0.996 911 V HN 0.055 nan 8.190 nan 0.000 0.425 912 K N 5.719 125.989 120.400 -0.217 0.000 2.444 912 K HA 0.752 4.866 4.320 -0.343 0.000 0.252 912 K C -3.345 173.167 176.600 -0.146 0.000 0.993 912 K CA -2.127 54.077 56.287 -0.139 0.000 0.847 912 K CB 2.047 34.504 32.500 -0.073 0.000 1.340 912 K HN 0.503 nan 8.250 nan 0.000 0.446 913 P HA 0.356 nan 4.420 nan 0.000 0.277 913 P C -0.294 176.845 177.300 -0.269 0.000 1.240 913 P CA -0.475 62.475 63.100 -0.251 0.000 0.798 913 P CB 0.798 32.250 31.700 -0.414 0.000 0.979 914 I N 2.482 122.894 120.570 -0.263 0.000 2.342 914 I HA 0.237 4.201 4.170 -0.343 0.000 0.291 914 I C 0.113 176.024 176.117 -0.344 0.000 1.010 914 I CA -0.559 60.616 61.300 -0.209 0.000 1.308 914 I CB 0.157 38.067 38.000 -0.150 0.000 1.400 914 I HN 0.287 nan 8.210 nan 0.000 0.488 915 Y N 4.709 124.927 120.300 -0.137 0.000 2.387 915 Y HA 0.301 4.645 4.550 -0.344 0.000 0.336 915 Y C 0.523 176.312 175.900 -0.185 0.000 1.067 915 Y CA -0.433 57.601 58.100 -0.110 0.000 1.114 915 Y CB 1.410 39.860 38.460 -0.017 0.000 1.208 915 Y HN 0.418 nan 8.280 nan 0.000 0.458 916 F N -0.017 119.961 119.950 0.048 0.000 2.098 916 F HA -0.101 4.221 4.527 -0.342 0.000 0.294 916 F C 1.175 176.796 175.800 -0.299 0.000 1.107 916 F CA 1.147 59.030 58.000 -0.194 0.000 1.234 916 F CB -0.061 38.701 39.000 -0.398 0.000 1.002 916 F HN 0.418 nan 8.300 nan 0.000 0.472 917 H N -0.107 119.117 119.070 0.257 0.000 2.502 917 H HA 0.655 5.008 4.556 -0.337 0.000 0.327 917 H C 0.444 175.816 175.328 0.074 0.000 1.099 917 H CA 0.755 56.885 56.048 0.137 0.000 1.323 917 H CB 0.616 30.412 29.762 0.057 0.000 1.450 917 H HN 0.296 nan 8.280 nan 0.000 0.502 918 T N 0.000 114.634 114.554 0.133 0.000 3.816 918 T HA 0.000 4.144 4.350 -0.343 0.000 0.228 918 T CA 0.000 62.128 62.100 0.047 0.000 1.349 918 T CB 0.000 68.896 68.868 0.047 0.000 0.612 918 T HN 0.000 nan 8.240 nan 0.000 0.658