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 3bce_1_C DATA FIRST_RESID 678 DATA SEQUENCE TAPNQAQLRI LKETELKRVK VLGSGAFGTV YKGIWVPEGE TVKIPVAIKI DATA SEQUENCE LNETTGPKAN VEFMDEALIM ASMDHPHLVR LLGVCLSPTI QLVTQLMPHG DATA SEQUENCE CLLEYVHEHK DNIGSQLLLN WCVQIAKGMM YLEERRLVHR DLAARNVLVK DATA SEQUENCE SPNHVKITDF GLARLLEXDE KEYNADXGKM PIKWMALECI HYRKFTHQSD DATA SEQUENCE VWSYGVTIWE LMTFGGKPYD GIPTREIPDL LEKGERLPQP PICTIDVYMV DATA SEQUENCE MVKCWMIDAD SRPKFKELAA EFSRMARDPQ RYLVIQGD 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 678 T HA 0.000 nan 4.350 nan 0.000 0.228 678 T C 0.000 174.699 174.700 -0.002 0.000 1.109 678 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 678 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 679 A N 4.177 126.994 122.820 -0.004 0.000 2.483 679 A HA 0.632 4.951 4.320 -0.001 0.000 0.238 679 A C -1.928 175.654 177.584 -0.004 0.000 1.070 679 A CA -0.761 51.275 52.037 -0.002 0.000 0.770 679 A CB -0.871 18.129 19.000 -0.001 0.000 1.008 679 A HN 0.793 nan 8.150 nan 0.000 0.497 680 P HA 0.139 nan 4.420 nan 0.000 0.271 680 P C -0.465 176.832 177.300 -0.004 0.000 1.220 680 P CA -0.127 62.971 63.100 -0.003 0.000 0.768 680 P CB 0.270 31.969 31.700 -0.001 0.000 0.848 681 N N 2.470 121.165 118.700 -0.008 0.000 2.439 681 N HA 0.031 4.771 4.740 -0.001 0.000 0.243 681 N C 0.186 175.692 175.510 -0.008 0.000 1.088 681 N CA -0.266 52.778 53.050 -0.010 0.000 0.940 681 N CB 0.248 38.723 38.487 -0.019 0.000 1.180 681 N HN 0.342 nan 8.380 nan 0.000 0.505 682 Q N 1.964 121.762 119.800 -0.003 0.000 2.201 682 Q HA 0.179 4.518 4.340 -0.001 0.000 0.217 682 Q C 0.113 176.112 176.000 -0.001 0.000 0.860 682 Q CA -0.472 55.331 55.803 -0.002 0.000 0.984 682 Q CB 0.905 29.644 28.738 0.002 0.000 1.095 682 Q HN 0.581 nan 8.270 nan 0.000 0.477 683 A N 1.508 124.325 122.820 -0.004 0.000 2.520 683 A HA 0.030 4.349 4.320 -0.001 0.000 0.235 683 A C 0.240 177.820 177.584 -0.007 0.000 1.065 683 A CA 0.140 52.174 52.037 -0.005 0.000 0.764 683 A CB 0.345 19.338 19.000 -0.010 0.000 1.002 683 A HN 0.145 nan 8.150 nan 0.000 0.502 684 Q N 1.219 121.017 119.800 -0.004 0.000 2.278 684 Q HA 0.290 4.630 4.340 -0.001 0.000 0.257 684 Q C -0.645 175.348 176.000 -0.012 0.000 0.928 684 Q CA -0.267 55.533 55.803 -0.004 0.000 0.932 684 Q CB 1.719 30.460 28.738 0.005 0.000 1.221 684 Q HN 0.699 nan 8.270 nan 0.000 0.434 685 L N 3.313 124.525 121.223 -0.018 0.000 2.313 685 L HA 0.277 4.616 4.340 -0.001 0.000 0.282 685 L C 0.138 176.992 176.870 -0.027 0.000 1.092 685 L CA -0.197 54.625 54.840 -0.031 0.000 0.831 685 L CB 0.521 42.559 42.059 -0.035 0.000 1.159 685 L HN 0.448 nan 8.230 nan 0.000 0.442 686 R N 5.661 126.138 120.500 -0.038 0.000 2.202 686 R HA 0.386 4.726 4.340 -0.001 0.000 0.334 686 R C -0.566 175.700 176.300 -0.056 0.000 1.036 686 R CA -0.595 55.486 56.100 -0.030 0.000 0.878 686 R CB 0.670 30.960 30.300 -0.017 0.000 1.067 686 R HN 0.545 nan 8.270 nan 0.000 0.457 687 I N 6.331 126.884 120.570 -0.029 0.000 2.312 687 I HA 0.137 4.306 4.170 -0.001 0.000 0.291 687 I C -0.442 175.664 176.117 -0.018 0.000 1.031 687 I CA -0.778 60.502 61.300 -0.033 0.000 1.293 687 I CB 1.048 39.039 38.000 -0.015 0.000 1.403 687 I HN 0.388 nan 8.210 nan 0.000 0.484 688 L N 7.348 128.540 121.223 -0.052 0.000 2.289 688 L HA 0.340 4.680 4.340 -0.001 0.000 0.285 688 L C 0.517 177.389 176.870 0.005 0.000 1.049 688 L CA -0.465 54.358 54.840 -0.028 0.000 0.804 688 L CB 0.791 42.750 42.059 -0.166 0.000 1.195 688 L HN 0.432 nan 8.230 nan 0.000 0.428 689 K N 2.222 122.653 120.400 0.052 0.000 2.295 689 K HA 0.070 4.389 4.320 -0.001 0.000 0.270 689 K C 0.965 177.591 176.600 0.043 0.000 1.011 689 K CA -0.266 56.047 56.287 0.043 0.000 0.953 689 K CB 0.967 33.499 32.500 0.052 0.000 0.956 689 K HN 0.540 nan 8.250 nan 0.000 0.477 690 E N 1.012 121.226 120.200 0.024 0.000 2.118 690 E HA -0.210 4.140 4.350 -0.001 0.000 0.195 690 E C 1.350 177.969 176.600 0.032 0.000 0.992 690 E CA 1.966 58.376 56.400 0.016 0.000 0.804 690 E CB 0.101 29.804 29.700 0.004 0.000 0.741 690 E HN 0.762 nan 8.360 nan 0.000 0.458 691 T N -1.490 113.087 114.554 0.039 0.000 2.929 691 T HA -0.106 4.243 4.350 -0.001 0.000 0.271 691 T C 1.368 176.110 174.700 0.070 0.000 1.085 691 T CA 0.991 63.116 62.100 0.042 0.000 1.125 691 T CB -0.198 68.690 68.868 0.033 0.000 0.874 691 T HN 0.212 nan 8.240 nan 0.000 0.494 692 E N 0.453 120.724 120.200 0.119 0.000 2.427 692 E HA 0.195 4.545 4.350 -0.001 0.000 0.196 692 E C 0.067 176.831 176.600 0.273 0.000 1.028 692 E CA 0.250 56.781 56.400 0.219 0.000 0.864 692 E CB -0.024 29.908 29.700 0.388 0.000 0.813 692 E HN 0.548 nan 8.360 nan 0.000 0.514 693 L N 0.858 122.174 121.223 0.154 0.000 2.365 693 L HA 0.443 4.782 4.340 -0.001 0.000 0.273 693 L C -0.362 176.539 176.870 0.051 0.000 1.000 693 L CA -0.745 54.166 54.840 0.118 0.000 0.819 693 L CB 1.955 44.042 42.059 0.046 0.000 1.284 693 L HN -0.242 nan 8.230 nan 0.000 0.418 694 K N 2.895 123.323 120.400 0.047 0.000 2.443 694 K HA 0.533 4.852 4.320 -0.001 0.000 0.252 694 K C -1.064 175.530 176.600 -0.009 0.000 0.933 694 K CA -0.894 55.399 56.287 0.010 0.000 0.792 694 K CB 2.780 35.294 32.500 0.024 0.000 1.185 694 K HN 0.487 nan 8.250 nan 0.000 0.425 695 R N 1.643 122.104 120.500 -0.066 0.000 2.308 695 R HA 0.181 4.520 4.340 -0.001 0.000 0.305 695 R C 0.776 177.082 176.300 0.011 0.000 1.053 695 R CA -0.293 55.759 56.100 -0.081 0.000 0.957 695 R CB 1.044 31.153 30.300 -0.318 0.000 1.022 695 R HN 0.368 nan 8.270 nan 0.000 0.461 696 V N 2.893 122.852 119.914 0.075 0.000 2.521 696 V HA 0.028 4.148 4.120 -0.001 0.000 0.239 696 V C 0.374 176.534 176.094 0.110 0.000 1.053 696 V CA 1.125 63.472 62.300 0.078 0.000 1.073 696 V CB -0.135 31.728 31.823 0.068 0.000 0.746 696 V HN 0.810 nan 8.190 nan 0.000 0.476 697 K N -1.352 119.147 120.400 0.164 0.000 2.615 697 K HA 0.520 4.840 4.320 -0.001 0.000 0.291 697 K C -1.695 174.999 176.600 0.158 0.000 1.017 697 K CA -0.759 55.621 56.287 0.156 0.000 0.882 697 K CB 2.045 34.594 32.500 0.082 0.000 1.522 697 K HN -0.193 nan 8.250 nan 0.000 0.412 698 V N 2.772 122.708 119.914 0.035 0.000 2.455 698 V HA 0.046 4.165 4.120 -0.001 0.000 0.273 698 V C 0.594 176.642 176.094 -0.077 0.000 1.045 698 V CA -0.414 61.792 62.300 -0.157 0.000 0.976 698 V CB 0.801 32.499 31.823 -0.208 0.000 0.993 698 V HN 0.645 nan 8.190 nan 0.000 0.475 699 L N 4.321 125.498 121.223 -0.076 0.000 2.298 699 L HA 0.489 4.829 4.340 -0.001 0.000 0.209 699 L C 1.058 177.932 176.870 0.007 0.000 1.084 699 L CA 1.124 55.958 54.840 -0.009 0.000 0.816 699 L CB -0.272 41.799 42.059 0.021 0.000 0.967 699 L HN 0.796 nan 8.230 nan 0.000 0.460 700 G N -2.206 106.593 108.800 -0.002 0.000 2.742 700 G HA2 0.528 4.487 3.960 -0.001 0.000 0.296 700 G HA3 0.528 4.487 3.960 -0.001 0.000 0.296 700 G C -1.594 173.316 174.900 0.016 0.000 1.436 700 G CA -0.224 44.941 45.100 0.109 0.000 0.928 700 G HN -0.137 nan 8.290 nan 0.000 0.520 701 S N -0.936 114.767 115.700 0.006 0.000 2.537 701 S HA 0.939 5.408 4.470 -0.001 0.000 0.270 701 S C 0.112 174.573 174.600 -0.231 0.000 1.142 701 S CA 0.562 58.613 58.200 -0.248 0.000 0.870 701 S CB 1.585 64.678 63.200 -0.179 0.000 1.112 701 S HN 2.323 nan 8.310 nan 0.000 0.466 702 G N 1.367 109.890 108.800 -0.460 0.000 2.404 702 G HA2 0.502 4.461 3.960 -0.001 0.000 0.253 702 G HA3 0.502 4.461 3.960 -0.001 0.000 0.253 702 G C 0.593 175.312 174.900 -0.303 0.000 1.253 702 G CA 0.219 45.172 45.100 -0.245 0.000 0.917 702 G HN 1.221 nan 8.290 nan 0.000 0.480 703 A N -0.496 122.260 122.820 -0.107 0.000 1.930 703 A HA 0.242 4.561 4.320 -0.001 0.000 0.217 703 A C 2.206 179.731 177.584 -0.099 0.000 1.175 703 A CA 2.516 54.506 52.037 -0.078 0.000 0.627 703 A CB -0.916 18.087 19.000 0.006 0.000 0.815 703 A HN 1.445 nan 8.150 nan 0.000 0.443 704 F N -1.339 118.573 119.950 -0.063 0.000 2.333 704 F HA 0.357 4.883 4.527 -0.001 0.000 0.300 704 F C 1.060 176.804 175.800 -0.094 0.000 1.083 704 F CA 0.343 58.301 58.000 -0.070 0.000 1.395 704 F CB -0.635 38.332 39.000 -0.054 0.000 1.056 704 F HN 0.542 nan 8.300 nan 0.000 0.529 705 G N -0.313 108.008 108.800 -0.799 0.000 2.265 705 G HA2 0.225 4.184 3.960 -0.001 0.000 0.246 705 G HA3 0.225 4.184 3.960 -0.001 0.000 0.246 705 G C -1.113 173.280 174.900 -0.846 0.000 1.299 705 G CA -0.438 44.294 45.100 -0.615 0.000 1.117 705 G HN 0.334 nan 8.290 nan 0.000 0.485 706 T N 0.139 114.436 114.554 -0.429 0.000 2.881 706 T HA 0.607 4.956 4.350 -0.001 0.000 0.290 706 T C -0.575 174.045 174.700 -0.133 0.000 1.000 706 T CA -0.365 61.521 62.100 -0.356 0.000 0.978 706 T CB 2.019 70.680 68.868 -0.345 0.000 0.997 706 T HN 1.045 nan 8.240 nan 0.000 0.443 707 V N 3.820 123.691 119.914 -0.072 0.000 2.370 707 V HA 0.439 4.558 4.120 -0.001 0.000 0.283 707 V C -1.000 175.033 176.094 -0.102 0.000 1.023 707 V CA -0.887 61.439 62.300 0.042 0.000 0.857 707 V CB 0.466 32.383 31.823 0.157 0.000 0.985 707 V HN 0.804 nan 8.190 nan 0.000 0.443 708 Y N 2.858 123.194 120.300 0.060 0.000 2.352 708 Y HA 0.432 4.982 4.550 -0.001 0.000 0.326 708 Y C 0.550 176.475 175.900 0.042 0.000 1.166 708 Y CA -0.449 57.676 58.100 0.042 0.000 1.182 708 Y CB 1.321 39.801 38.460 0.033 0.000 1.216 708 Y HN 0.489 nan 8.280 nan 0.000 0.474 709 K N 1.540 122.060 120.400 0.200 0.000 2.218 709 K HA 0.639 4.959 4.320 -0.001 0.000 0.276 709 K C -0.213 176.472 176.600 0.140 0.000 1.022 709 K CA -0.119 56.248 56.287 0.134 0.000 0.946 709 K CB 0.511 33.065 32.500 0.090 0.000 1.000 709 K HN 0.934 nan 8.250 nan 0.000 0.468 710 G N 2.596 111.460 108.800 0.106 0.000 2.663 710 G HA2 0.504 4.464 3.960 -0.001 0.000 0.299 710 G HA3 0.504 4.464 3.960 -0.001 0.000 0.299 710 G C -1.818 173.138 174.900 0.093 0.000 1.372 710 G CA -0.804 44.351 45.100 0.091 0.000 0.781 710 G HN 0.509 nan 8.290 nan 0.000 0.491 711 I N -0.079 120.549 120.570 0.097 0.000 2.465 711 I HA 0.538 4.707 4.170 -0.001 0.000 0.291 711 I C -1.383 174.855 176.117 0.201 0.000 1.014 711 I CA -0.463 60.907 61.300 0.117 0.000 1.093 711 I CB 2.145 40.185 38.000 0.067 0.000 1.267 711 I HN 0.564 nan 8.210 nan 0.000 0.431 712 W N 7.796 129.095 121.300 -0.001 0.000 2.411 712 W HA 0.673 5.332 4.660 -0.001 0.000 0.317 712 W C -1.559 174.958 176.519 -0.004 0.000 1.030 712 W CA -1.130 56.213 57.345 -0.003 0.000 1.239 712 W CB 1.255 30.714 29.460 -0.001 0.000 1.304 712 W HN 0.119 nan 8.180 nan 0.000 0.437 713 V N 9.583 129.394 119.914 -0.172 0.000 2.304 713 V HA 0.273 4.392 4.120 -0.001 0.000 0.269 713 V C -1.889 173.877 176.094 -0.545 0.000 1.036 713 V CA -1.996 60.092 62.300 -0.352 0.000 0.840 713 V CB 0.806 32.550 31.823 -0.131 0.000 1.036 713 V HN 0.394 nan 8.190 nan 0.000 0.466 714 P HA 0.049 nan 4.420 nan 0.000 0.267 714 P C 0.228 177.401 177.300 -0.212 0.000 1.205 714 P CA -0.002 62.705 63.100 -0.655 0.000 0.765 714 P CB 0.480 31.718 31.700 -0.770 0.000 0.828 715 E N 2.429 122.617 120.200 -0.020 0.000 2.608 715 E HA -0.017 4.332 4.350 -0.001 0.000 0.259 715 E C 1.305 177.887 176.600 -0.031 0.000 0.951 715 E CA 1.334 57.736 56.400 0.003 0.000 0.945 715 E CB -0.252 29.480 29.700 0.053 0.000 0.916 715 E HN 0.804 nan 8.360 nan 0.000 0.477 716 G N 3.580 112.360 108.800 -0.032 0.000 2.212 716 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.266 716 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.266 716 G C 0.204 175.069 174.900 -0.057 0.000 0.978 716 G CA 0.827 45.906 45.100 -0.035 0.000 0.632 716 G HN 0.593 nan 8.290 nan 0.000 0.537 717 E N -1.624 118.521 120.200 -0.092 0.000 2.285 717 E HA 0.698 5.048 4.350 -0.001 0.000 0.254 717 E C 0.731 177.263 176.600 -0.113 0.000 1.011 717 E CA -0.084 56.248 56.400 -0.113 0.000 0.873 717 E CB 1.487 31.087 29.700 -0.167 0.000 1.229 717 E HN 0.034 nan 8.360 nan 0.000 0.422 718 T N -0.525 113.963 114.554 -0.110 0.000 2.969 718 T HA 0.102 4.452 4.350 -0.001 0.000 0.258 718 T C -0.049 174.590 174.700 -0.101 0.000 0.962 718 T CA -0.166 61.880 62.100 -0.090 0.000 0.903 718 T CB 0.611 69.442 68.868 -0.062 0.000 1.177 718 T HN 0.172 nan 8.240 nan 0.000 0.511 719 V N 3.313 123.152 119.914 -0.126 0.000 2.599 719 V HA 0.249 4.368 4.120 -0.001 0.000 0.300 719 V C -0.312 175.694 176.094 -0.146 0.000 1.034 719 V CA 0.369 62.594 62.300 -0.125 0.000 1.115 719 V CB 0.374 32.117 31.823 -0.134 0.000 0.934 719 V HN 0.258 nan 8.190 nan 0.000 0.485 720 K N 7.586 127.930 120.400 -0.092 0.000 2.264 720 K HA 0.477 4.797 4.320 -0.001 0.000 0.277 720 K C -0.647 175.928 176.600 -0.041 0.000 1.067 720 K CA -0.104 56.142 56.287 -0.067 0.000 0.900 720 K CB 0.962 33.444 32.500 -0.030 0.000 1.124 720 K HN 0.620 nan 8.250 nan 0.000 0.469 721 I N 6.236 126.789 120.570 -0.030 0.000 2.307 721 I HA 0.186 4.355 4.170 -0.001 0.000 0.289 721 I C -1.969 174.215 176.117 0.112 0.000 1.021 721 I CA -2.563 58.762 61.300 0.042 0.000 1.224 721 I CB 0.972 39.016 38.000 0.074 0.000 1.376 721 I HN 0.304 nan 8.210 nan 0.000 0.470 722 P HA 0.064 nan 4.420 nan 0.000 0.265 722 P C -0.552 176.807 177.300 0.098 0.000 1.193 722 P CA 0.199 63.344 63.100 0.075 0.000 0.765 722 P CB 1.455 33.179 31.700 0.041 0.000 0.823 723 V N 2.118 122.091 119.914 0.098 0.000 3.120 723 V HA 0.618 4.737 4.120 -0.001 0.000 0.303 723 V C -0.698 175.443 176.094 0.079 0.000 1.238 723 V CA -0.887 61.473 62.300 0.101 0.000 1.008 723 V CB 2.509 34.423 31.823 0.152 0.000 1.064 723 V HN 0.704 nan 8.190 nan 0.000 0.434 724 A N 4.880 127.737 122.820 0.061 0.000 2.317 724 A HA 0.934 5.253 4.320 -0.001 0.000 0.327 724 A C -0.972 176.657 177.584 0.075 0.000 1.178 724 A CA -0.433 51.649 52.037 0.075 0.000 0.817 724 A CB 0.746 19.782 19.000 0.061 0.000 1.189 724 A HN 0.702 nan 8.150 nan 0.000 0.489 725 I N 1.946 122.595 120.570 0.131 0.000 2.439 725 I HA 0.340 4.510 4.170 -0.001 0.000 0.283 725 I C -0.124 176.131 176.117 0.230 0.000 1.023 725 I CA -0.272 61.110 61.300 0.138 0.000 1.100 725 I CB 1.882 39.949 38.000 0.111 0.000 1.238 725 I HN 0.646 nan 8.210 nan 0.000 0.445 726 K N 7.989 128.516 120.400 0.212 0.000 2.235 726 K HA 0.706 5.026 4.320 -0.001 0.000 0.266 726 K C -0.932 175.895 176.600 0.378 0.000 0.980 726 K CA -0.561 55.903 56.287 0.296 0.000 0.849 726 K CB 1.492 34.189 32.500 0.328 0.000 1.098 726 K HN 0.699 nan 8.250 nan 0.000 0.445 727 I N 1.645 122.372 120.570 0.262 0.000 2.846 727 I HA 0.443 4.613 4.170 -0.001 0.000 0.307 727 I C -0.792 175.253 176.117 -0.120 0.000 1.053 727 I CA -1.269 60.114 61.300 0.138 0.000 1.050 727 I CB 1.447 39.526 38.000 0.133 0.000 1.239 727 I HN 0.413 nan 8.210 nan 0.000 0.439 728 L N 2.557 123.569 121.223 -0.352 0.000 2.456 728 L HA 0.356 4.695 4.340 -0.001 0.000 0.257 728 L C 0.476 177.210 176.870 -0.227 0.000 1.162 728 L CA -0.702 53.897 54.840 -0.403 0.000 0.808 728 L CB 0.144 41.881 42.059 -0.536 0.000 1.136 728 L HN 0.620 nan 8.230 nan 0.000 0.466 729 N N 0.875 119.446 118.700 -0.215 0.000 2.441 729 N HA -0.033 4.707 4.740 -0.001 0.000 0.251 729 N C 0.768 176.210 175.510 -0.114 0.000 1.242 729 N CA 0.140 53.097 53.050 -0.154 0.000 0.898 729 N CB 0.812 39.209 38.487 -0.151 0.000 1.100 729 N HN 0.562 nan 8.380 nan 0.000 0.443 730 E N -0.212 119.940 120.200 -0.080 0.000 2.153 730 E HA -0.122 4.227 4.350 -0.001 0.000 0.194 730 E C 0.270 176.837 176.600 -0.055 0.000 0.988 730 E CA 0.871 57.236 56.400 -0.058 0.000 0.811 730 E CB 0.146 29.823 29.700 -0.039 0.000 0.746 730 E HN 0.441 nan 8.360 nan 0.000 0.466 731 T N 0.300 114.819 114.554 -0.059 0.000 2.738 731 T HA 0.263 4.612 4.350 -0.001 0.000 0.298 731 T C -0.573 174.089 174.700 -0.063 0.000 0.962 731 T CA -0.218 61.851 62.100 -0.052 0.000 0.972 731 T CB 1.089 69.931 68.868 -0.044 0.000 0.928 731 T HN -0.069 nan 8.240 nan 0.000 0.474 732 T N 2.695 117.214 114.554 -0.058 0.000 2.787 732 T HA 0.697 5.046 4.350 -0.001 0.000 0.297 732 T C 0.377 175.049 174.700 -0.048 0.000 1.221 732 T CA -0.118 61.942 62.100 -0.067 0.000 1.006 732 T CB 1.201 70.013 68.868 -0.093 0.000 1.328 732 T HN 0.862 nan 8.240 nan 0.000 0.509 733 G N 1.681 110.453 108.800 -0.046 0.000 2.594 733 G HA2 0.401 4.361 3.960 -0.001 0.000 0.243 733 G HA3 0.401 4.361 3.960 -0.001 0.000 0.243 733 G C -1.240 173.647 174.900 -0.022 0.000 1.229 733 G CA -0.817 44.266 45.100 -0.028 0.000 0.843 733 G HN 0.581 nan 8.290 nan 0.000 0.578 734 P HA 0.054 nan 4.420 nan 0.000 0.225 734 P C 0.847 178.147 177.300 0.000 0.000 1.156 734 P CA 0.996 64.092 63.100 -0.006 0.000 0.787 734 P CB 0.441 32.139 31.700 -0.003 0.000 0.802 735 K N -0.802 119.600 120.400 0.003 0.000 2.387 735 K HA 0.353 4.673 4.320 -0.001 0.000 0.203 735 K C 1.743 178.354 176.600 0.017 0.000 1.030 735 K CA 0.058 56.352 56.287 0.012 0.000 1.099 735 K CB 0.303 32.813 32.500 0.016 0.000 0.863 735 K HN -0.071 nan 8.250 nan 0.000 0.529 736 A N 1.621 124.442 122.820 0.001 0.000 1.933 736 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 736 A C 1.679 179.277 177.584 0.023 0.000 1.175 736 A CA 1.615 53.647 52.037 -0.009 0.000 0.628 736 A CB -0.434 18.530 19.000 -0.059 0.000 0.814 736 A HN 0.331 nan 8.150 nan 0.000 0.444 737 N N -0.168 118.550 118.700 0.029 0.000 2.171 737 N HA -0.091 4.648 4.740 -0.001 0.000 0.184 737 N C 1.640 177.224 175.510 0.125 0.000 1.021 737 N CA 1.560 54.660 53.050 0.083 0.000 0.854 737 N CB -0.213 38.304 38.487 0.050 0.000 0.994 737 N HN 0.431 nan 8.380 nan 0.000 0.426 738 V N -1.054 118.905 119.914 0.076 0.000 2.626 738 V HA -0.080 4.040 4.120 -0.001 0.000 0.252 738 V C 1.523 177.660 176.094 0.072 0.000 1.067 738 V CA 1.458 63.795 62.300 0.063 0.000 1.081 738 V CB -0.530 31.315 31.823 0.037 0.000 0.686 738 V HN 0.219 nan 8.190 nan 0.000 0.468 739 E N -0.175 120.079 120.200 0.090 0.000 2.112 739 E HA -0.021 4.328 4.350 -0.001 0.000 0.190 739 E C 1.904 178.598 176.600 0.156 0.000 0.979 739 E CA 1.129 57.583 56.400 0.091 0.000 0.814 739 E CB -0.223 29.520 29.700 0.071 0.000 0.762 739 E HN 0.691 nan 8.360 nan 0.000 0.460 740 F N 0.956 120.904 119.950 -0.004 0.000 2.126 740 F HA -0.263 4.264 4.527 -0.000 0.000 0.299 740 F C 2.237 178.036 175.800 -0.002 0.000 1.096 740 F CA 0.740 58.741 58.000 0.001 0.000 1.255 740 F CB 0.183 39.185 39.000 0.004 0.000 0.997 740 F HN 0.024 nan 8.300 nan 0.000 0.479 741 M N -0.330 119.307 119.600 0.062 0.000 2.200 741 M HA -0.176 4.304 4.480 -0.001 0.000 0.265 741 M C 1.654 177.925 176.300 -0.050 0.000 1.066 741 M CA 1.265 56.542 55.300 -0.039 0.000 1.127 741 M CB -1.277 31.325 32.600 0.004 0.000 1.379 741 M HN 0.065 nan 8.290 nan 0.000 0.420 742 D N 0.484 120.876 120.400 -0.013 0.000 2.158 742 D HA -0.203 4.437 4.640 -0.001 0.000 0.197 742 D C 1.935 178.206 176.300 -0.049 0.000 0.995 742 D CA 1.210 55.194 54.000 -0.027 0.000 0.846 742 D CB -0.175 40.618 40.800 -0.011 0.000 0.941 742 D HN 0.529 nan 8.370 nan 0.000 0.456 743 E N 0.307 120.479 120.200 -0.046 0.000 2.072 743 E HA -0.108 4.242 4.350 -0.001 0.000 0.190 743 E C 2.035 178.578 176.600 -0.096 0.000 0.982 743 E CA 0.808 57.180 56.400 -0.047 0.000 0.803 743 E CB 0.049 29.741 29.700 -0.015 0.000 0.755 743 E HN 0.145 nan 8.360 nan 0.000 0.453 744 A N 1.689 124.409 122.820 -0.166 0.000 1.883 744 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 744 A C 2.239 179.752 177.584 -0.119 0.000 1.186 744 A CA 1.512 53.444 52.037 -0.174 0.000 0.624 744 A CB -0.876 17.995 19.000 -0.215 0.000 0.822 744 A HN 0.449 nan 8.150 nan 0.000 0.444 745 L N -0.640 120.524 121.223 -0.099 0.000 2.042 745 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 745 L C 2.358 179.171 176.870 -0.096 0.000 1.076 745 L CA 1.799 56.589 54.840 -0.083 0.000 0.749 745 L CB -0.237 41.783 42.059 -0.066 0.000 0.893 745 L HN 0.446 nan 8.230 nan 0.000 0.432 746 I N -0.507 119.992 120.570 -0.118 0.000 2.142 746 I HA -0.351 3.818 4.170 -0.001 0.000 0.240 746 I C 2.505 178.494 176.117 -0.213 0.000 1.078 746 I CA 1.844 63.038 61.300 -0.177 0.000 1.343 746 I CB -0.183 37.688 38.000 -0.215 0.000 1.046 746 I HN 0.309 nan 8.210 nan 0.000 0.405 747 M N -0.063 119.432 119.600 -0.176 0.000 2.279 747 M HA -0.164 4.315 4.480 -0.001 0.000 0.264 747 M C 2.249 178.498 176.300 -0.084 0.000 1.062 747 M CA 1.679 56.903 55.300 -0.127 0.000 1.099 747 M CB -0.431 32.150 32.600 -0.030 0.000 1.394 747 M HN 0.296 nan 8.290 nan 0.000 0.426 748 A N -0.979 121.791 122.820 -0.082 0.000 2.119 748 A HA 0.020 4.339 4.320 -0.001 0.000 0.216 748 A C 2.042 179.601 177.584 -0.042 0.000 1.152 748 A CA 1.021 53.023 52.037 -0.059 0.000 0.708 748 A CB -0.264 18.698 19.000 -0.062 0.000 0.805 748 A HN 0.370 nan 8.150 nan 0.000 0.460 749 S N -0.511 115.157 115.700 -0.053 0.000 2.575 749 S HA 0.384 4.853 4.470 -0.001 0.000 0.215 749 S C 0.274 174.880 174.600 0.010 0.000 0.966 749 S CA 0.116 58.298 58.200 -0.030 0.000 0.911 749 S CB -0.183 62.985 63.200 -0.054 0.000 0.780 749 S HN 0.521 nan 8.310 nan 0.000 0.514 750 M N 1.185 120.795 119.600 0.017 0.000 2.457 750 M HA 0.382 4.861 4.480 -0.001 0.000 0.300 750 M C -1.673 174.664 176.300 0.062 0.000 1.141 750 M CA -0.543 54.820 55.300 0.105 0.000 0.901 750 M CB 2.280 34.953 32.600 0.122 0.000 1.687 750 M HN -0.234 nan 8.290 nan 0.000 0.449 751 D N 1.890 122.318 120.400 0.045 0.000 2.363 751 D HA 0.301 4.940 4.640 -0.001 0.000 0.258 751 D C -1.734 174.473 176.300 -0.155 0.000 1.259 751 D CA -0.011 53.968 54.000 -0.035 0.000 0.921 751 D CB 0.561 41.344 40.800 -0.029 0.000 1.201 751 D HN 0.605 nan 8.370 nan 0.000 0.524 752 H N 1.455 120.374 119.070 -0.252 0.000 2.679 752 H HA 0.420 4.976 4.556 -0.001 0.000 0.360 752 H C -1.905 173.317 175.328 -0.177 0.000 1.105 752 H CA -1.808 54.036 56.048 -0.340 0.000 1.196 752 H CB 2.193 31.661 29.762 -0.491 0.000 1.636 752 H HN 0.005 nan 8.280 nan 0.000 0.531 753 P HA -0.152 nan 4.420 nan 0.000 0.220 753 P C 0.137 177.251 177.300 -0.310 0.000 1.144 753 P CA 1.366 64.208 63.100 -0.431 0.000 0.800 753 P CB 0.256 31.512 31.700 -0.739 0.000 0.772 754 H N -1.966 117.273 119.070 0.283 0.000 2.486 754 H HA 0.357 4.912 4.556 -0.001 0.000 0.284 754 H C 0.267 175.773 175.328 0.296 0.000 1.103 754 H CA -0.162 56.079 56.048 0.321 0.000 1.089 754 H CB 0.302 30.236 29.762 0.286 0.000 1.603 754 H HN 0.168 nan 8.280 nan 0.000 0.557 755 L N 1.079 122.506 121.223 0.340 0.000 2.381 755 L HA 0.314 4.654 4.340 -0.001 0.000 0.274 755 L C 0.112 177.129 176.870 0.246 0.000 0.988 755 L CA -1.001 54.030 54.840 0.319 0.000 0.824 755 L CB 3.021 45.254 42.059 0.288 0.000 1.263 755 L HN -0.194 nan 8.230 nan 0.000 0.410 756 V N 3.735 123.816 119.914 0.278 0.000 2.694 756 V HA 0.067 4.186 4.120 -0.001 0.000 0.306 756 V C 0.574 176.771 176.094 0.172 0.000 1.054 756 V CA 0.295 62.711 62.300 0.193 0.000 1.161 756 V CB 0.663 32.590 31.823 0.174 0.000 0.916 756 V HN 0.656 nan 8.190 nan 0.000 0.490 757 R N 3.115 123.666 120.500 0.086 0.000 2.589 757 R HA 0.474 4.813 4.340 -0.001 0.000 0.293 757 R C -0.842 175.462 176.300 0.007 0.000 0.963 757 R CA -1.074 55.050 56.100 0.040 0.000 0.905 757 R CB 1.691 32.007 30.300 0.026 0.000 1.144 757 R HN 0.578 nan 8.270 nan 0.000 0.459 758 L N 4.247 125.456 121.223 -0.024 0.000 2.410 758 L HA 0.100 4.439 4.340 -0.001 0.000 0.273 758 L C 0.832 177.653 176.870 -0.082 0.000 1.152 758 L CA 0.493 55.293 54.840 -0.066 0.000 0.855 758 L CB 0.734 42.740 42.059 -0.088 0.000 1.129 758 L HN 0.722 nan 8.230 nan 0.000 0.463 759 L N 4.210 125.348 121.223 -0.142 0.000 2.145 759 L HA 0.414 4.753 4.340 -0.001 0.000 0.201 759 L C 1.069 177.751 176.870 -0.312 0.000 1.075 759 L CA 0.642 55.350 54.840 -0.220 0.000 0.773 759 L CB -0.489 41.364 42.059 -0.343 0.000 0.936 759 L HN 0.810 nan 8.230 nan 0.000 0.451 760 G N -1.301 107.284 108.800 -0.357 0.000 2.441 760 G HA2 0.370 4.329 3.960 -0.001 0.000 0.294 760 G HA3 0.370 4.329 3.960 -0.001 0.000 0.294 760 G C -2.193 172.558 174.900 -0.247 0.000 1.393 760 G CA -0.345 44.591 45.100 -0.274 0.000 0.796 760 G HN -0.253 nan 8.290 nan 0.000 0.494 761 V N -0.425 119.381 119.914 -0.181 0.000 2.435 761 V HA 0.631 4.750 4.120 -0.001 0.000 0.290 761 V C -0.036 175.989 176.094 -0.114 0.000 1.030 761 V CA -0.691 61.521 62.300 -0.146 0.000 0.881 761 V CB 0.745 32.492 31.823 -0.125 0.000 0.983 761 V HN 1.117 nan 8.190 nan 0.000 0.445 762 C N 6.594 125.837 119.300 -0.095 0.000 2.358 762 C HA 0.582 5.042 4.460 -0.001 0.000 0.342 762 C C 1.008 175.986 174.990 -0.020 0.000 1.234 762 C CA -0.513 58.471 59.018 -0.057 0.000 1.969 762 C CB 1.020 28.725 27.740 -0.058 0.000 2.346 762 C HN 0.977 nan 8.230 nan 0.000 0.525 763 L N 3.728 124.945 121.223 -0.009 0.000 2.556 763 L HA 0.330 4.670 4.340 -0.001 0.000 0.226 763 L C 1.121 177.997 176.870 0.011 0.000 1.089 763 L CA 0.995 55.839 54.840 0.007 0.000 0.864 763 L CB -0.062 41.999 42.059 0.003 0.000 1.067 763 L HN 0.748 nan 8.230 nan 0.000 0.477 764 S N 0.022 115.724 115.700 0.003 0.000 2.502 764 S HA 0.520 4.989 4.470 -0.001 0.000 0.304 764 S C -2.067 172.530 174.600 -0.005 0.000 1.097 764 S CA -1.204 56.997 58.200 0.001 0.000 1.045 764 S CB 1.519 64.719 63.200 0.000 0.000 1.019 764 S HN -0.056 nan 8.310 nan 0.000 0.481 765 P HA 0.177 nan 4.420 nan 0.000 0.245 765 P C 0.429 177.732 177.300 0.005 0.000 1.203 765 P CA 0.390 63.489 63.100 -0.002 0.000 0.792 765 P CB 0.060 31.756 31.700 -0.008 0.000 0.997 766 T N -3.139 111.423 114.554 0.013 0.000 2.838 766 T HA 0.561 4.911 4.350 -0.001 0.000 0.292 766 T C -0.137 174.597 174.700 0.057 0.000 1.113 766 T CA -0.959 61.158 62.100 0.028 0.000 1.008 766 T CB 0.712 69.591 68.868 0.019 0.000 1.259 766 T HN -0.215 nan 8.240 nan 0.000 0.520 767 I N 1.720 122.351 120.570 0.100 0.000 2.598 767 I HA 0.195 4.364 4.170 -0.001 0.000 0.284 767 I C 0.351 176.613 176.117 0.242 0.000 1.140 767 I CA 0.316 61.718 61.300 0.170 0.000 1.420 767 I CB 0.260 38.431 38.000 0.285 0.000 1.387 767 I HN 0.524 nan 8.210 nan 0.000 0.553 768 Q N 6.731 126.617 119.800 0.143 0.000 2.310 768 Q HA 0.549 4.888 4.340 -0.001 0.000 0.270 768 Q C -1.256 174.751 176.000 0.010 0.000 1.025 768 Q CA -0.616 55.265 55.803 0.130 0.000 0.772 768 Q CB 2.569 31.336 28.738 0.050 0.000 1.253 768 Q HN 0.541 nan 8.270 nan 0.000 0.450 769 L N 2.985 124.201 121.223 -0.011 0.000 2.265 769 L HA 0.502 4.841 4.340 -0.001 0.000 0.288 769 L C -0.592 176.225 176.870 -0.089 0.000 1.058 769 L CA -0.877 53.867 54.840 -0.159 0.000 0.809 769 L CB 1.037 42.902 42.059 -0.323 0.000 1.179 769 L HN 0.344 nan 8.230 nan 0.000 0.429 770 V N 2.541 122.364 119.914 -0.151 0.000 2.417 770 V HA 0.562 4.682 4.120 -0.001 0.000 0.291 770 V C 0.247 176.247 176.094 -0.156 0.000 1.024 770 V CA -0.401 61.798 62.300 -0.168 0.000 0.861 770 V CB 1.791 33.422 31.823 -0.321 0.000 0.985 770 V HN 0.922 nan 8.190 nan 0.000 0.436 771 T N 1.108 115.615 114.554 -0.077 0.000 2.883 771 T HA 0.517 4.866 4.350 -0.001 0.000 0.296 771 T C -0.557 174.146 174.700 0.006 0.000 1.117 771 T CA -0.796 61.283 62.100 -0.036 0.000 1.006 771 T CB 1.780 70.645 68.868 -0.005 0.000 1.191 771 T HN 0.576 nan 8.240 nan 0.000 0.508 772 Q N 0.851 120.666 119.800 0.025 0.000 2.300 772 Q HA 0.224 4.563 4.340 -0.001 0.000 0.280 772 Q C -0.486 175.530 176.000 0.028 0.000 1.033 772 Q CA -0.654 55.175 55.803 0.044 0.000 0.903 772 Q CB 0.352 29.109 28.738 0.032 0.000 1.195 772 Q HN 0.646 nan 8.270 nan 0.000 0.386 773 L N 4.896 126.140 121.223 0.036 0.000 2.499 773 L HA 0.045 4.385 4.340 -0.001 0.000 0.273 773 L C -0.537 176.331 176.870 -0.003 0.000 1.195 773 L CA 0.942 55.795 54.840 0.022 0.000 0.882 773 L CB 0.561 42.636 42.059 0.027 0.000 1.133 773 L HN 0.719 nan 8.230 nan 0.000 0.483 774 M N 8.053 127.649 119.600 -0.006 0.000 2.152 774 M HA 0.255 4.734 4.480 -0.001 0.000 0.354 774 M C -1.589 174.696 176.300 -0.024 0.000 1.173 774 M CA -1.806 53.482 55.300 -0.019 0.000 1.110 774 M CB 0.687 33.276 32.600 -0.017 0.000 1.366 774 M HN 0.394 nan 8.290 nan 0.000 0.415 775 P HA -0.107 nan 4.420 nan 0.000 0.216 775 P C 0.611 177.804 177.300 -0.178 0.000 1.150 775 P CA 1.583 64.591 63.100 -0.152 0.000 0.837 775 P CB 0.089 31.631 31.700 -0.263 0.000 0.786 776 H N -1.500 117.599 119.070 0.049 0.000 2.533 776 H HA 0.316 4.871 4.556 -0.001 0.000 0.271 776 H C 1.396 176.785 175.328 0.100 0.000 1.000 776 H CA 0.406 56.522 56.048 0.115 0.000 1.149 776 H CB -0.495 29.329 29.762 0.103 0.000 1.375 776 H HN 0.116 nan 8.280 nan 0.000 0.582 777 G N 0.312 109.175 108.800 0.105 0.000 2.645 777 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.246 777 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.246 777 G C 0.261 175.172 174.900 0.019 0.000 1.322 777 G CA -0.484 44.653 45.100 0.060 0.000 0.898 777 G HN 0.676 nan 8.290 nan 0.000 0.573 778 C N -0.907 118.390 119.300 -0.005 0.000 2.539 778 C HA 0.707 5.167 4.460 -0.001 0.000 0.392 778 C C 2.075 177.034 174.990 -0.053 0.000 1.269 778 C CA -0.079 58.905 59.018 -0.058 0.000 2.250 778 C CB 0.750 28.439 27.740 -0.085 0.000 2.584 778 C HN 1.292 nan 8.230 nan 0.000 0.589 779 L N 2.326 123.465 121.223 -0.140 0.000 2.131 779 L HA -0.037 4.302 4.340 -0.001 0.000 0.210 779 L C 2.096 178.910 176.870 -0.094 0.000 1.092 779 L CA 1.705 56.413 54.840 -0.221 0.000 0.759 779 L CB -1.109 40.718 42.059 -0.387 0.000 0.903 779 L HN 0.928 nan 8.230 nan 0.000 0.435 780 L N -0.615 120.578 121.223 -0.050 0.000 2.046 780 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 780 L C 2.288 179.194 176.870 0.061 0.000 1.077 780 L CA 1.793 56.642 54.840 0.014 0.000 0.747 780 L CB -0.669 41.396 42.059 0.010 0.000 0.896 780 L HN 0.378 nan 8.230 nan 0.000 0.432 781 E N -1.681 118.550 120.200 0.051 0.000 2.072 781 E HA -0.242 4.107 4.350 -0.001 0.000 0.190 781 E C 2.073 178.715 176.600 0.070 0.000 0.982 781 E CA 1.354 57.797 56.400 0.071 0.000 0.803 781 E CB -0.376 29.352 29.700 0.048 0.000 0.755 781 E HN 0.598 nan 8.360 nan 0.000 0.453 782 Y N 1.450 121.721 120.300 -0.048 0.000 2.128 782 Y HA -0.272 4.277 4.550 -0.001 0.000 0.284 782 Y C 2.272 178.173 175.900 0.002 0.000 1.154 782 Y CA 1.754 59.817 58.100 -0.061 0.000 1.149 782 Y CB -0.222 38.218 38.460 -0.032 0.000 0.976 782 Y HN -0.013 nan 8.280 nan 0.000 0.505 783 V N -1.998 118.041 119.914 0.208 0.000 2.515 783 V HA -0.198 3.921 4.120 -0.001 0.000 0.250 783 V C 2.172 178.406 176.094 0.235 0.000 1.058 783 V CA 2.341 64.812 62.300 0.285 0.000 1.064 783 V CB -1.152 30.844 31.823 0.289 0.000 0.675 783 V HN 0.515 nan 8.190 nan 0.000 0.461 784 H N 1.040 120.146 119.070 0.061 0.000 2.333 784 H HA -0.048 4.508 4.556 -0.001 0.000 0.302 784 H C 2.210 177.493 175.328 -0.075 0.000 1.075 784 H CA 2.107 58.172 56.048 0.027 0.000 1.348 784 H CB -0.151 29.622 29.762 0.018 0.000 1.393 784 H HN 0.492 nan 8.280 nan 0.000 0.509 785 E N 0.269 120.313 120.200 -0.259 0.000 2.070 785 E HA -0.206 4.144 4.350 -0.001 0.000 0.197 785 E C 1.023 177.346 176.600 -0.462 0.000 1.004 785 E CA 1.965 58.087 56.400 -0.464 0.000 0.805 785 E CB -0.276 29.033 29.700 -0.652 0.000 0.744 785 E HN 0.812 nan 8.360 nan 0.000 0.451 786 H N -0.939 117.986 119.070 -0.241 0.000 2.505 786 H HA 0.279 4.835 4.556 -0.001 0.000 0.286 786 H C 1.207 176.464 175.328 -0.119 0.000 1.072 786 H CA -0.246 55.669 56.048 -0.223 0.000 1.141 786 H CB 0.500 30.033 29.762 -0.380 0.000 1.550 786 H HN 0.023 nan 8.280 nan 0.000 0.547 787 K N 0.825 121.184 120.400 -0.069 0.000 2.054 787 K HA -0.281 4.038 4.320 -0.001 0.000 0.227 787 K C 0.792 177.207 176.600 -0.308 0.000 1.019 787 K CA 2.278 58.398 56.287 -0.278 0.000 0.978 787 K CB -0.096 32.182 32.500 -0.370 0.000 0.782 787 K HN 0.428 nan 8.250 nan 0.000 0.454 788 D N -0.773 119.505 120.400 -0.203 0.000 2.349 788 D HA -0.016 4.624 4.640 -0.001 0.000 0.224 788 D C 0.983 177.230 176.300 -0.087 0.000 1.029 788 D CA 0.624 54.523 54.000 -0.167 0.000 0.879 788 D CB -0.091 40.627 40.800 -0.136 0.000 0.906 788 D HN 0.361 nan 8.370 nan 0.000 0.528 789 N N -0.214 118.461 118.700 -0.041 0.000 2.332 789 N HA 0.127 4.866 4.740 -0.001 0.000 0.190 789 N C 0.305 175.835 175.510 0.033 0.000 1.117 789 N CA -0.152 52.888 53.050 -0.017 0.000 0.883 789 N CB 1.441 39.898 38.487 -0.051 0.000 1.089 789 N HN 0.017 nan 8.380 nan 0.000 0.480 790 I N 1.743 122.379 120.570 0.111 0.000 2.452 790 I HA 0.113 4.283 4.170 -0.001 0.000 0.287 790 I C 1.011 177.214 176.117 0.143 0.000 1.079 790 I CA -0.335 61.075 61.300 0.185 0.000 1.387 790 I CB 0.998 39.239 38.000 0.402 0.000 1.404 790 I HN -0.029 nan 8.210 nan 0.000 0.522 791 G N 2.908 111.726 108.800 0.030 0.000 2.557 791 G HA2 0.294 4.254 3.960 -0.001 0.000 0.302 791 G HA3 0.294 4.254 3.960 -0.001 0.000 0.302 791 G C 0.870 175.745 174.900 -0.042 0.000 1.311 791 G CA -0.019 45.087 45.100 0.010 0.000 1.030 791 G HN 0.631 nan 8.290 nan 0.000 0.509 792 S N -1.236 114.447 115.700 -0.027 0.000 2.402 792 S HA -0.189 4.281 4.470 -0.001 0.000 0.229 792 S C 2.062 176.602 174.600 -0.100 0.000 1.021 792 S CA 1.671 59.844 58.200 -0.044 0.000 0.974 792 S CB -0.307 62.896 63.200 0.006 0.000 0.800 792 S HN 0.516 nan 8.310 nan 0.000 0.484 793 Q N 1.532 121.268 119.800 -0.106 0.000 2.050 793 Q HA 0.069 4.408 4.340 -0.001 0.000 0.202 793 Q C 2.031 177.870 176.000 -0.268 0.000 0.980 793 Q CA 1.699 57.423 55.803 -0.133 0.000 0.840 793 Q CB -0.697 27.983 28.738 -0.096 0.000 0.898 793 Q HN 0.645 nan 8.270 nan 0.000 0.424 794 L N -0.481 120.504 121.223 -0.397 0.000 2.093 794 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 794 L C 2.304 178.442 176.870 -1.220 0.000 1.085 794 L CA 0.760 55.111 54.840 -0.814 0.000 0.755 794 L CB -0.327 41.233 42.059 -0.831 0.000 0.904 794 L HN 0.295 nan 8.230 nan 0.000 0.435 795 L N -0.718 120.052 121.223 -0.756 0.000 2.017 795 L HA -0.245 4.095 4.340 -0.001 0.000 0.208 795 L C 2.442 179.122 176.870 -0.317 0.000 1.073 795 L CA 1.279 55.830 54.840 -0.482 0.000 0.745 795 L CB -0.347 41.561 42.059 -0.252 0.000 0.894 795 L HN 0.247 nan 8.230 nan 0.000 0.432 796 L N -0.638 120.432 121.223 -0.254 0.000 2.093 796 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 796 L C 2.271 179.049 176.870 -0.153 0.000 1.085 796 L CA 0.874 55.617 54.840 -0.160 0.000 0.755 796 L CB -0.635 41.410 42.059 -0.024 0.000 0.904 796 L HN 0.309 nan 8.230 nan 0.000 0.435 797 N N -0.557 118.019 118.700 -0.208 0.000 2.104 797 N HA -0.211 4.528 4.740 -0.001 0.000 0.190 797 N C 1.519 177.000 175.510 -0.049 0.000 1.024 797 N CA 1.235 54.196 53.050 -0.149 0.000 0.853 797 N CB -0.304 38.064 38.487 -0.199 0.000 1.008 797 N HN 0.328 nan 8.380 nan 0.000 0.424 798 W N 0.959 122.199 121.300 -0.101 0.000 2.363 798 W HA -0.053 4.606 4.660 -0.001 0.000 0.296 798 W C 2.319 178.750 176.519 -0.146 0.000 1.212 798 W CA -0.139 57.136 57.345 -0.117 0.000 1.260 798 W CB -1.520 27.879 29.460 -0.102 0.000 1.131 798 W HN 0.102 nan 8.180 nan 0.000 0.530 799 C N -0.254 119.027 119.300 -0.031 0.000 2.413 799 C HA -0.170 4.290 4.460 -0.001 0.000 0.276 799 C C 2.828 177.852 174.990 0.057 0.000 1.248 799 C CA 1.069 59.970 59.018 -0.195 0.000 1.742 799 C CB -1.367 25.824 27.740 -0.915 0.000 2.017 799 C HN 0.110 nan 8.230 nan 0.000 0.481 800 V N 0.486 120.426 119.914 0.042 0.000 2.270 800 V HA -0.260 3.859 4.120 -0.001 0.000 0.245 800 V C 2.478 178.577 176.094 0.009 0.000 1.043 800 V CA 1.947 64.300 62.300 0.087 0.000 1.014 800 V CB -0.974 30.882 31.823 0.055 0.000 0.645 800 V HN 0.597 nan 8.190 nan 0.000 0.447 801 Q N -0.318 119.414 119.800 -0.114 0.000 2.030 801 Q HA -0.208 4.131 4.340 -0.001 0.000 0.204 801 Q C 2.284 178.151 176.000 -0.222 0.000 0.986 801 Q CA 2.126 57.654 55.803 -0.459 0.000 0.843 801 Q CB -0.365 28.034 28.738 -0.565 0.000 0.904 801 Q HN 0.574 nan 8.270 nan 0.000 0.420 802 I N 0.847 121.417 120.570 -0.001 0.000 2.163 802 I HA -0.312 3.857 4.170 -0.001 0.000 0.243 802 I C 2.497 178.711 176.117 0.161 0.000 1.085 802 I CA 1.124 62.496 61.300 0.120 0.000 1.347 802 I CB -0.482 37.629 38.000 0.184 0.000 1.044 802 I HN 0.181 nan 8.210 nan 0.000 0.408 803 A N 0.602 123.573 122.820 0.252 0.000 1.908 803 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 803 A C 2.325 179.923 177.584 0.023 0.000 1.181 803 A CA 1.788 53.886 52.037 0.102 0.000 0.627 803 A CB -0.492 18.587 19.000 0.132 0.000 0.818 803 A HN 0.351 nan 8.150 nan 0.000 0.445 804 K N -0.963 119.472 120.400 0.059 0.000 2.057 804 K HA -0.081 4.238 4.320 -0.001 0.000 0.206 804 K C 2.166 178.779 176.600 0.022 0.000 1.050 804 K CA 1.002 57.355 56.287 0.110 0.000 0.935 804 K CB -0.423 32.209 32.500 0.220 0.000 0.715 804 K HN 0.476 nan 8.250 nan 0.000 0.439 805 G N 1.274 110.084 108.800 0.017 0.000 2.421 805 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.216 805 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.216 805 G C 1.456 176.253 174.900 -0.173 0.000 1.171 805 G CA 0.600 45.632 45.100 -0.114 0.000 0.775 805 G HN 0.063 nan 8.290 nan 0.000 0.543 806 M N -0.085 119.354 119.600 -0.269 0.000 2.159 806 M HA 0.129 4.608 4.480 -0.001 0.000 0.263 806 M C 2.561 178.608 176.300 -0.421 0.000 1.063 806 M CA 0.904 55.863 55.300 -0.569 0.000 1.110 806 M CB -0.973 30.709 32.600 -1.530 0.000 1.374 806 M HN 0.264 nan 8.290 nan 0.000 0.411 807 M N -1.314 118.150 119.600 -0.227 0.000 2.080 807 M HA -0.279 4.201 4.480 -0.001 0.000 0.260 807 M C 2.272 178.541 176.300 -0.052 0.000 1.068 807 M CA 1.895 57.168 55.300 -0.045 0.000 1.109 807 M CB -0.452 32.170 32.600 0.038 0.000 1.342 807 M HN 0.190 nan 8.290 nan 0.000 0.405 808 Y N 0.677 120.839 120.300 -0.230 0.000 2.242 808 Y HA -0.189 4.360 4.550 -0.001 0.000 0.291 808 Y C 1.836 177.639 175.900 -0.161 0.000 1.137 808 Y CA 1.544 59.510 58.100 -0.223 0.000 1.181 808 Y CB -0.300 37.888 38.460 -0.453 0.000 0.989 808 Y HN 0.143 nan 8.280 nan 0.000 0.527 809 L N -0.051 121.071 121.223 -0.169 0.000 2.042 809 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 809 L C 2.514 179.302 176.870 -0.137 0.000 1.076 809 L CA 1.987 56.738 54.840 -0.148 0.000 0.749 809 L CB -0.577 41.474 42.059 -0.013 0.000 0.893 809 L HN 0.303 nan 8.230 nan 0.000 0.432 810 E N 0.407 120.497 120.200 -0.184 0.000 2.051 810 E HA -0.250 4.100 4.350 -0.001 0.000 0.192 810 E C 1.984 178.386 176.600 -0.330 0.000 0.991 810 E CA 1.382 57.530 56.400 -0.419 0.000 0.799 810 E CB 0.090 29.558 29.700 -0.387 0.000 0.748 810 E HN 0.479 nan 8.360 nan 0.000 0.449 811 E N -0.113 119.940 120.200 -0.245 0.000 2.085 811 E HA -0.183 4.166 4.350 -0.001 0.000 0.194 811 E C 2.008 178.472 176.600 -0.227 0.000 0.994 811 E CA 0.790 57.068 56.400 -0.203 0.000 0.801 811 E CB 0.026 29.627 29.700 -0.166 0.000 0.743 811 E HN 0.089 nan 8.360 nan 0.000 0.453 812 R N 0.286 120.584 120.500 -0.337 0.000 2.323 812 R HA 0.098 4.438 4.340 -0.001 0.000 0.198 812 R C 0.345 176.574 176.300 -0.118 0.000 0.988 812 R CA 0.205 56.137 56.100 -0.280 0.000 1.041 812 R CB -0.171 29.871 30.300 -0.430 0.000 0.926 812 R HN 0.212 nan 8.270 nan 0.000 0.476 813 R N -0.355 120.125 120.500 -0.033 0.000 3.872 813 R HA -0.142 4.197 4.340 -0.001 0.000 0.341 813 R C -0.659 175.740 176.300 0.164 0.000 1.172 813 R CA 0.442 56.624 56.100 0.138 0.000 0.901 813 R CB -2.284 28.060 30.300 0.073 0.000 1.422 813 R HN 0.133 nan 8.270 nan 0.000 0.523 814 L N 1.311 122.621 121.223 0.144 0.000 2.264 814 L HA 0.377 4.716 4.340 -0.001 0.000 0.289 814 L C 0.467 177.416 176.870 0.131 0.000 1.044 814 L CA -0.784 54.091 54.840 0.058 0.000 0.807 814 L CB 1.799 43.835 42.059 -0.039 0.000 1.192 814 L HN -0.182 nan 8.230 nan 0.000 0.425 815 V N 3.254 123.157 119.914 -0.019 0.000 2.406 815 V HA 0.069 4.189 4.120 -0.001 0.000 0.272 815 V C 1.062 177.177 176.094 0.035 0.000 1.043 815 V CA -0.434 61.866 62.300 -0.001 0.000 0.915 815 V CB 0.988 32.759 31.823 -0.087 0.000 0.988 815 V HN 0.761 nan 8.190 nan 0.000 0.466 816 H N 5.197 124.311 119.070 0.073 0.000 2.299 816 H HA -0.052 4.503 4.556 -0.001 0.000 0.302 816 H C 1.618 176.944 175.328 -0.003 0.000 1.078 816 H CA 2.176 58.269 56.048 0.074 0.000 1.323 816 H CB 0.367 30.192 29.762 0.106 0.000 1.381 816 H HN 0.733 nan 8.280 nan 0.000 0.498 817 R N -0.977 119.655 120.500 0.220 0.000 3.785 817 R HA -0.179 4.160 4.340 -0.001 0.000 0.476 817 R C -0.334 176.072 176.300 0.177 0.000 0.905 817 R CA 1.287 57.441 56.100 0.089 0.000 1.412 817 R CB -1.370 28.741 30.300 -0.314 0.000 2.077 817 R HN 0.329 nan 8.270 nan 0.000 0.504 818 D N 0.091 120.733 120.400 0.403 0.000 2.940 818 D HA 0.164 4.804 4.640 -0.001 0.000 0.366 818 D C -1.135 175.223 176.300 0.097 0.000 1.446 818 D CA -0.413 53.734 54.000 0.245 0.000 0.780 818 D CB 0.397 41.266 40.800 0.115 0.000 1.206 818 D HN 0.036 nan 8.370 nan 0.000 0.454 819 L N 1.516 122.731 121.223 -0.014 0.000 2.367 819 L HA 0.707 5.046 4.340 -0.001 0.000 0.275 819 L C -0.487 176.351 176.870 -0.054 0.000 1.129 819 L CA 0.240 54.949 54.840 -0.218 0.000 0.839 819 L CB 0.746 42.757 42.059 -0.080 0.000 1.133 819 L HN 0.206 nan 8.230 nan 0.000 0.453 820 A N 3.669 126.396 122.820 -0.155 0.000 2.583 820 A HA 0.646 4.966 4.320 -0.001 0.000 0.292 820 A C 0.233 177.740 177.584 -0.129 0.000 1.045 820 A CA -0.131 51.781 52.037 -0.208 0.000 0.672 820 A CB 0.196 18.710 19.000 -0.810 0.000 1.283 820 A HN 1.057 nan 8.150 nan 0.000 0.419 821 A N 0.641 123.459 122.820 -0.003 0.000 2.067 821 A HA -0.061 4.258 4.320 -0.001 0.000 0.219 821 A C 1.863 179.384 177.584 -0.105 0.000 1.158 821 A CA 1.746 53.763 52.037 -0.033 0.000 0.661 821 A CB -0.546 18.481 19.000 0.045 0.000 0.801 821 A HN 1.096 nan 8.150 nan 0.000 0.452 822 R N -0.820 119.590 120.500 -0.150 0.000 2.237 822 R HA 0.011 4.350 4.340 -0.001 0.000 0.219 822 R C 0.148 176.323 176.300 -0.208 0.000 1.080 822 R CA 1.440 57.431 56.100 -0.180 0.000 0.995 822 R CB -0.342 29.821 30.300 -0.227 0.000 0.875 822 R HN 0.278 nan 8.270 nan 0.000 0.462 823 N N 0.606 119.175 118.700 -0.218 0.000 2.238 823 N HA 0.152 4.892 4.740 -0.001 0.000 0.222 823 N C -1.193 174.203 175.510 -0.190 0.000 1.133 823 N CA -0.005 52.915 53.050 -0.216 0.000 0.854 823 N CB 1.467 39.820 38.487 -0.223 0.000 1.041 823 N HN -0.039 nan 8.380 nan 0.000 0.510 824 V N 1.552 121.368 119.914 -0.163 0.000 2.495 824 V HA 0.472 4.591 4.120 -0.001 0.000 0.298 824 V C 0.051 176.059 176.094 -0.143 0.000 1.031 824 V CA -0.731 61.485 62.300 -0.139 0.000 0.871 824 V CB 2.272 34.009 31.823 -0.144 0.000 0.988 824 V HN -0.013 nan 8.190 nan 0.000 0.432 825 L N 4.266 125.425 121.223 -0.108 0.000 2.322 825 L HA 0.709 5.048 4.340 -0.001 0.000 0.269 825 L C -0.723 176.083 176.870 -0.107 0.000 1.012 825 L CA -1.011 53.771 54.840 -0.097 0.000 0.815 825 L CB 2.276 44.300 42.059 -0.058 0.000 1.295 825 L HN 0.338 nan 8.230 nan 0.000 0.438 826 V N 1.580 121.425 119.914 -0.114 0.000 2.334 826 V HA 0.206 4.326 4.120 -0.001 0.000 0.281 826 V C 0.652 176.732 176.094 -0.023 0.000 1.016 826 V CA -0.533 61.679 62.300 -0.147 0.000 0.832 826 V CB 1.239 32.843 31.823 -0.365 0.000 0.999 826 V HN 0.776 nan 8.190 nan 0.000 0.439 827 K N 3.215 123.603 120.400 -0.019 0.000 2.098 827 K HA 0.101 4.421 4.320 -0.001 0.000 0.203 827 K C 0.678 177.343 176.600 0.108 0.000 1.051 827 K CA 1.199 57.472 56.287 -0.023 0.000 0.957 827 K CB 0.403 32.775 32.500 -0.215 0.000 0.738 827 K HN 0.798 nan 8.250 nan 0.000 0.447 828 S N -1.246 114.521 115.700 0.111 0.000 2.596 828 S HA 0.321 4.791 4.470 -0.001 0.000 0.270 828 S C -2.567 172.048 174.600 0.024 0.000 1.155 828 S CA -1.311 56.977 58.200 0.146 0.000 0.827 828 S CB 1.748 65.033 63.200 0.141 0.000 1.130 828 S HN -0.161 nan 8.310 nan 0.000 0.467 829 P HA -0.067 nan 4.420 nan 0.000 0.218 829 P C 0.491 177.951 177.300 0.267 0.000 1.146 829 P CA 1.443 64.555 63.100 0.019 0.000 0.813 829 P CB -0.082 31.679 31.700 0.102 0.000 0.778 830 N N -1.672 117.156 118.700 0.213 0.000 2.328 830 N HA 0.025 4.765 4.740 -0.001 0.000 0.247 830 N C -0.888 174.799 175.510 0.296 0.000 1.165 830 N CA -0.228 52.959 53.050 0.229 0.000 0.873 830 N CB -0.477 38.073 38.487 0.105 0.000 1.125 830 N HN 0.134 nan 8.380 nan 0.000 0.513 831 H N -0.682 118.508 119.070 0.201 0.000 3.277 831 H HA 0.376 4.931 4.556 -0.001 0.000 0.329 831 H C -1.317 174.099 175.328 0.146 0.000 1.034 831 H CA -0.900 55.267 56.048 0.199 0.000 1.530 831 H CB 0.666 30.507 29.762 0.132 0.000 1.837 831 H HN -0.043 nan 8.280 nan 0.000 0.493 832 V N 1.926 122.120 119.914 0.468 0.000 2.815 832 V HA 0.673 4.793 4.120 -0.001 0.000 0.314 832 V C -0.801 175.510 176.094 0.363 0.000 1.064 832 V CA -0.901 61.537 62.300 0.230 0.000 0.952 832 V CB 2.112 33.899 31.823 -0.060 0.000 1.020 832 V HN 0.647 nan 8.190 nan 0.000 0.439 833 K N 3.337 123.850 120.400 0.189 0.000 2.422 833 K HA 0.664 4.983 4.320 -0.001 0.000 0.251 833 K C -1.176 175.482 176.600 0.096 0.000 0.933 833 K CA -0.739 55.670 56.287 0.204 0.000 0.798 833 K CB 2.837 35.441 32.500 0.174 0.000 1.238 833 K HN 0.671 nan 8.250 nan 0.000 0.428 834 I N 1.203 121.848 120.570 0.126 0.000 2.519 834 I HA 0.163 4.332 4.170 -0.001 0.000 0.287 834 I C 0.664 176.760 176.117 -0.035 0.000 1.047 834 I CA 0.126 61.441 61.300 0.024 0.000 1.381 834 I CB 1.375 39.417 38.000 0.070 0.000 1.417 834 I HN 0.629 nan 8.210 nan 0.000 0.540 835 T N 2.085 116.480 114.554 -0.265 0.000 2.626 835 T HA 0.306 4.655 4.350 -0.001 0.000 0.279 835 T C -1.276 172.990 174.700 -0.723 0.000 0.983 835 T CA -0.233 61.577 62.100 -0.483 0.000 1.059 835 T CB 1.097 69.857 68.868 -0.179 0.000 1.396 835 T HN 0.738 nan 8.240 nan 0.000 0.519 836 D N -0.038 120.022 120.400 -0.568 0.000 2.800 836 D HA -0.115 4.525 4.640 -0.001 0.000 0.248 836 D C -0.366 175.657 176.300 -0.461 0.000 1.091 836 D CA 0.416 54.211 54.000 -0.342 0.000 0.746 836 D CB -1.346 39.323 40.800 -0.218 0.000 1.062 836 D HN 0.392 nan 8.370 nan 0.000 0.431 837 F N -0.699 119.173 119.950 -0.130 0.000 2.676 837 F HA 0.302 4.829 4.527 -0.001 0.000 0.300 837 F C 2.315 177.986 175.800 -0.216 0.000 1.160 837 F CA 0.149 57.985 58.000 -0.273 0.000 1.401 837 F CB -0.020 38.866 39.000 -0.191 0.000 1.037 837 F HN 0.283 nan 8.300 nan 0.000 0.522 838 G N 0.768 109.536 108.800 -0.053 0.000 2.469 838 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.219 838 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.219 838 G C 1.431 176.289 174.900 -0.071 0.000 1.150 838 G CA 0.760 45.851 45.100 -0.015 0.000 0.763 838 G HN 0.447 nan 8.290 nan 0.000 0.561 839 L N 0.671 121.807 121.223 -0.145 0.000 2.640 839 L HA 0.421 4.760 4.340 -0.001 0.000 0.230 839 L C 1.476 178.187 176.870 -0.265 0.000 1.123 839 L CA -0.466 54.263 54.840 -0.185 0.000 0.900 839 L CB 0.098 42.052 42.059 -0.175 0.000 1.146 839 L HN 0.201 nan 8.230 nan 0.000 0.484 840 A N 1.147 123.814 122.820 -0.255 0.000 2.462 840 A HA 0.497 4.817 4.320 -0.001 0.000 0.243 840 A C 0.042 177.460 177.584 -0.277 0.000 1.076 840 A CA 0.149 52.040 52.037 -0.244 0.000 0.773 840 A CB 0.225 19.142 19.000 -0.138 0.000 1.010 840 A HN 0.201 nan 8.150 nan 0.000 0.493 841 R N 0.969 121.268 120.500 -0.335 0.000 2.621 841 R HA 0.370 4.709 4.340 -0.001 0.000 0.284 841 R C -1.596 174.541 176.300 -0.271 0.000 0.998 841 R CA -0.889 54.945 56.100 -0.443 0.000 0.895 841 R CB 1.442 31.114 30.300 -1.047 0.000 1.195 841 R HN 0.651 nan 8.270 nan 0.000 0.450 842 L N 3.633 124.748 121.223 -0.179 0.000 2.278 842 L HA 0.326 4.665 4.340 -0.001 0.000 0.287 842 L C -0.445 176.412 176.870 -0.022 0.000 1.072 842 L CA -0.045 54.746 54.840 -0.082 0.000 0.819 842 L CB 0.406 42.427 42.059 -0.063 0.000 1.176 842 L HN 0.496 nan 8.230 nan 0.000 0.435 843 L N 4.799 126.025 121.223 0.005 0.000 2.477 843 L HA 0.155 4.494 4.340 -0.001 0.000 0.272 843 L C 0.597 177.496 176.870 0.049 0.000 1.157 843 L CA -0.002 54.868 54.840 0.050 0.000 0.889 843 L CB 0.448 42.543 42.059 0.060 0.000 1.158 843 L HN 0.671 nan 8.230 nan 0.000 0.473 847 E N 1.486 121.709 120.200 0.037 0.000 2.442 847 E HA 0.268 4.617 4.350 -0.001 0.000 0.262 847 E C 0.040 176.672 176.600 0.053 0.000 1.004 847 E CA 0.023 56.447 56.400 0.041 0.000 0.928 847 E CB 1.161 30.887 29.700 0.043 0.000 0.937 847 E HN 0.128 nan 8.360 nan 0.000 0.446 848 K N 1.029 121.459 120.400 0.049 0.000 2.387 848 K HA 0.076 4.395 4.320 -0.001 0.000 0.203 848 K C -0.495 176.140 176.600 0.058 0.000 1.030 848 K CA 0.023 56.346 56.287 0.059 0.000 1.099 848 K CB 0.394 32.924 32.500 0.050 0.000 0.863 848 K HN 0.700 nan 8.250 nan 0.000 0.529 849 E N -1.120 119.121 120.200 0.068 0.000 2.445 849 E HA 0.217 4.566 4.350 -0.001 0.000 0.279 849 E C -1.625 175.075 176.600 0.168 0.000 1.018 849 E CA -1.129 55.330 56.400 0.098 0.000 0.816 849 E CB 1.075 30.813 29.700 0.064 0.000 1.356 849 E HN -0.056 nan 8.360 nan 0.000 0.462 850 Y N 1.255 121.612 120.300 0.095 0.000 2.425 850 Y HA 0.438 4.988 4.550 -0.001 0.000 0.344 850 Y C -1.183 174.836 175.900 0.199 0.000 0.969 850 Y CA -0.859 57.309 58.100 0.113 0.000 1.052 850 Y CB 1.809 40.318 38.460 0.082 0.000 1.215 850 Y HN 0.508 nan 8.280 nan 0.000 0.451 851 N N 4.213 122.598 118.700 -0.525 0.000 2.456 851 N HA 0.422 5.162 4.740 -0.001 0.000 0.288 851 N C -0.530 174.825 175.510 -0.259 0.000 1.059 851 N CA -0.199 52.698 53.050 -0.255 0.000 0.946 851 N CB 1.732 40.090 38.487 -0.215 0.000 1.150 851 N HN 0.907 nan 8.380 nan 0.000 0.479 852 A N 1.930 124.815 122.820 0.109 0.000 2.611 852 A HA -0.147 4.172 4.320 -0.001 0.000 0.239 852 A C 0.282 177.899 177.584 0.056 0.000 0.995 852 A CA 0.577 52.738 52.037 0.207 0.000 0.813 852 A CB -0.084 19.025 19.000 0.180 0.000 0.880 852 A HN 0.594 nan 8.150 nan 0.000 0.481 856 K N 2.484 122.888 120.400 0.008 0.000 2.877 856 K HA 0.217 4.536 4.320 -0.001 0.000 0.176 856 K C 0.804 177.417 176.600 0.022 0.000 1.075 856 K CA -0.742 55.560 56.287 0.026 0.000 0.939 856 K CB 0.880 33.395 32.500 0.025 0.000 1.237 856 K HN 0.617 nan 8.250 nan 0.000 0.607 857 M N 0.826 120.445 119.600 0.032 0.000 2.239 857 M HA 0.267 4.747 4.480 -0.001 0.000 0.348 857 M C -2.409 173.946 176.300 0.091 0.000 1.239 857 M CA -1.788 53.539 55.300 0.045 0.000 1.114 857 M CB -0.760 31.889 32.600 0.083 0.000 1.641 857 M HN 0.024 nan 8.290 nan 0.000 0.453 858 P HA 0.148 nan 4.420 nan 0.000 0.268 858 P C 0.836 178.310 177.300 0.291 0.000 1.204 858 P CA -0.078 63.134 63.100 0.187 0.000 0.768 858 P CB 0.933 32.754 31.700 0.202 0.000 0.842 859 I N 2.588 123.275 120.570 0.196 0.000 2.493 859 I HA -0.198 3.972 4.170 -0.001 0.000 0.254 859 I C 1.670 177.843 176.117 0.092 0.000 1.160 859 I CA 1.150 62.511 61.300 0.102 0.000 1.445 859 I CB 0.077 38.081 38.000 0.006 0.000 1.086 859 I HN 0.310 nan 8.210 nan 0.000 0.433 860 K N -0.047 120.466 120.400 0.188 0.000 2.504 860 K HA -0.126 4.193 4.320 -0.001 0.000 0.195 860 K C 1.136 177.719 176.600 -0.028 0.000 1.036 860 K CA 0.823 57.124 56.287 0.024 0.000 0.984 860 K CB 0.014 32.468 32.500 -0.077 0.000 0.788 860 K HN 0.548 nan 8.250 nan 0.000 0.488 861 W N 0.929 122.305 121.300 0.128 0.000 2.998 861 W HA 0.217 4.876 4.660 -0.002 0.000 0.336 861 W C 0.258 176.863 176.519 0.143 0.000 1.112 861 W CA -0.396 57.062 57.345 0.189 0.000 1.682 861 W CB 0.349 29.908 29.460 0.164 0.000 1.065 861 W HN -0.045 nan 8.180 nan 0.000 0.570 862 M N 0.739 120.438 119.600 0.165 0.000 2.249 862 M HA 0.619 5.098 4.480 -0.001 0.000 0.351 862 M C 0.509 176.425 176.300 -0.639 0.000 1.180 862 M CA -0.320 54.946 55.300 -0.058 0.000 1.127 862 M CB 0.782 33.388 32.600 0.010 0.000 1.546 862 M HN -0.252 nan 8.290 nan 0.000 0.461 863 A N 2.309 124.674 122.820 -0.759 0.000 2.520 863 A HA 0.143 4.463 4.320 -0.001 0.000 0.235 863 A C 0.954 177.880 177.584 -1.096 0.000 1.065 863 A CA -0.542 50.688 52.037 -1.345 0.000 0.764 863 A CB 0.141 18.877 19.000 -0.441 0.000 1.002 863 A HN 0.992 nan 8.150 nan 0.000 0.502 864 L N 1.069 121.503 121.223 -1.316 0.000 2.081 864 L HA -0.184 4.156 4.340 -0.001 0.000 0.212 864 L C 2.554 179.054 176.870 -0.616 0.000 1.080 864 L CA 2.764 57.108 54.840 -0.827 0.000 0.754 864 L CB -0.661 41.071 42.059 -0.545 0.000 0.893 864 L HN 0.893 nan 8.230 nan 0.000 0.433 865 E N -1.545 118.445 120.200 -0.351 0.000 2.347 865 E HA -0.159 4.190 4.350 -0.001 0.000 0.196 865 E C 1.977 178.461 176.600 -0.192 0.000 1.008 865 E CA 1.363 57.711 56.400 -0.088 0.000 0.852 865 E CB -1.043 28.701 29.700 0.072 0.000 0.783 865 E HN 0.601 nan 8.360 nan 0.000 0.505 866 C N 0.656 119.705 119.300 -0.418 0.000 2.492 866 C HA 0.210 4.669 4.460 -0.001 0.000 0.279 866 C C 2.755 177.509 174.990 -0.393 0.000 1.335 866 C CA -0.151 58.500 59.018 -0.612 0.000 1.734 866 C CB -0.815 26.453 27.740 -0.785 0.000 2.027 866 C HN 0.334 nan 8.230 nan 0.000 0.496 867 I N 0.756 121.099 120.570 -0.379 0.000 2.179 867 I HA -0.233 3.937 4.170 -0.001 0.000 0.242 867 I C 2.488 178.469 176.117 -0.227 0.000 1.088 867 I CA 1.818 62.941 61.300 -0.295 0.000 1.357 867 I CB -0.593 37.179 38.000 -0.381 0.000 1.051 867 I HN 0.505 nan 8.210 nan 0.000 0.409 868 H N -1.165 117.685 119.070 -0.367 0.000 2.333 868 H HA -0.095 4.461 4.556 -0.001 0.000 0.302 868 H C 1.235 176.194 175.328 -0.614 0.000 1.075 868 H CA 1.470 57.162 56.048 -0.593 0.000 1.348 868 H CB 0.167 29.350 29.762 -0.966 0.000 1.393 868 H HN 0.312 nan 8.280 nan 0.000 0.509 869 Y N -1.311 118.981 120.300 -0.014 0.000 2.453 869 Y HA 0.280 4.829 4.550 -0.000 0.000 0.247 869 Y C 0.529 176.375 175.900 -0.090 0.000 1.124 869 Y CA -0.446 57.626 58.100 -0.047 0.000 1.243 869 Y CB 0.885 39.317 38.460 -0.047 0.000 1.213 869 Y HN -0.127 nan 8.280 nan 0.000 0.523 870 R N 2.030 122.497 120.500 -0.055 0.000 3.416 870 R HA -0.189 4.150 4.340 -0.001 0.000 0.263 870 R C -0.736 175.510 176.300 -0.091 0.000 1.053 870 R CA 0.895 56.939 56.100 -0.093 0.000 0.705 870 R CB -1.600 28.746 30.300 0.076 0.000 1.124 870 R HN 0.551 nan 8.270 nan 0.000 0.444 871 K N -0.423 119.831 120.400 -0.244 0.000 2.244 871 K HA 0.579 4.898 4.320 -0.001 0.000 0.260 871 K C -0.753 175.666 176.600 -0.301 0.000 0.951 871 K CA -0.606 55.617 56.287 -0.108 0.000 0.826 871 K CB 1.269 33.750 32.500 -0.033 0.000 1.108 871 K HN -0.094 nan 8.250 nan 0.000 0.433 872 F N 1.165 121.181 119.950 0.109 0.000 2.529 872 F HA 0.417 4.943 4.527 -0.001 0.000 0.320 872 F C 0.172 176.012 175.800 0.068 0.000 1.118 872 F CA -0.349 57.715 58.000 0.107 0.000 0.915 872 F CB 2.591 41.679 39.000 0.147 0.000 1.161 872 F HN 0.812 nan 8.300 nan 0.000 0.445 873 T N -2.699 111.974 114.554 0.198 0.000 2.812 873 T HA 0.318 4.668 4.350 -0.001 0.000 0.294 873 T C 0.598 175.350 174.700 0.087 0.000 1.159 873 T CA -0.701 61.440 62.100 0.068 0.000 1.008 873 T CB 1.338 70.257 68.868 0.085 0.000 1.289 873 T HN 0.585 nan 8.240 nan 0.000 0.514 874 H N 0.121 119.316 119.070 0.209 0.000 2.421 874 H HA -0.039 4.516 4.556 -0.001 0.000 0.298 874 H C 1.955 177.436 175.328 0.255 0.000 1.087 874 H CA 1.459 57.670 56.048 0.271 0.000 1.330 874 H CB 0.088 29.993 29.762 0.239 0.000 1.388 874 H HN 0.485 nan 8.280 nan 0.000 0.526 875 Q N 0.594 120.549 119.800 0.259 0.000 2.230 875 Q HA -0.064 4.276 4.340 -0.001 0.000 0.202 875 Q C 2.455 178.581 176.000 0.210 0.000 0.963 875 Q CA 1.122 57.021 55.803 0.159 0.000 0.866 875 Q CB -0.189 28.618 28.738 0.115 0.000 0.931 875 Q HN 0.558 nan 8.270 nan 0.000 0.452 876 S N 0.481 116.320 115.700 0.232 0.000 2.406 876 S HA -0.102 4.368 4.470 -0.001 0.000 0.228 876 S C 1.382 176.209 174.600 0.378 0.000 1.020 876 S CA 0.881 59.236 58.200 0.258 0.000 0.965 876 S CB -0.079 63.213 63.200 0.154 0.000 0.798 876 S HN 0.116 nan 8.310 nan 0.000 0.488 877 D N 1.761 122.414 120.400 0.421 0.000 2.149 877 D HA -0.051 4.588 4.640 -0.001 0.000 0.198 877 D C 2.035 178.716 176.300 0.636 0.000 0.990 877 D CA 0.886 55.213 54.000 0.545 0.000 0.839 877 D CB -0.514 40.655 40.800 0.615 0.000 0.948 877 D HN 0.321 nan 8.370 nan 0.000 0.460 878 V N 0.731 120.863 119.914 0.364 0.000 2.295 878 V HA -0.213 3.907 4.120 -0.001 0.000 0.246 878 V C 2.190 178.497 176.094 0.354 0.000 1.049 878 V CA 1.365 63.694 62.300 0.049 0.000 1.024 878 V CB -0.498 31.140 31.823 -0.308 0.000 0.648 878 V HN 0.389 nan 8.190 nan 0.000 0.447 879 W N 1.262 122.710 121.300 0.247 0.000 2.317 879 W HA -0.248 4.412 4.660 -0.001 0.000 0.318 879 W C 2.572 179.382 176.519 0.485 0.000 1.227 879 W CA 2.396 59.975 57.345 0.391 0.000 1.269 879 W CB -0.770 28.884 29.460 0.323 0.000 1.155 879 W HN 0.329 nan 8.180 nan 0.000 0.484 880 S N -0.277 115.907 115.700 0.807 0.000 2.368 880 S HA -0.276 4.193 4.470 -0.001 0.000 0.225 880 S C 1.524 176.491 174.600 0.611 0.000 1.030 880 S CA 1.685 60.305 58.200 0.701 0.000 0.999 880 S CB -1.133 62.400 63.200 0.555 0.000 0.844 880 S HN 0.444 nan 8.310 nan 0.000 0.459 881 Y N 2.446 123.021 120.300 0.458 0.000 2.224 881 Y HA -0.096 4.453 4.550 -0.001 0.000 0.289 881 Y C 2.329 178.410 175.900 0.303 0.000 1.146 881 Y CA 1.271 59.601 58.100 0.383 0.000 1.182 881 Y CB -0.912 37.852 38.460 0.506 0.000 0.983 881 Y HN 0.214 nan 8.280 nan 0.000 0.524 882 G N -0.477 108.562 108.800 0.400 0.000 2.418 882 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.217 882 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.217 882 G C 1.625 176.802 174.900 0.462 0.000 1.158 882 G CA 1.421 46.628 45.100 0.178 0.000 0.771 882 G HN 0.372 nan 8.290 nan 0.000 0.545 883 V N 0.794 121.058 119.914 0.583 0.000 2.453 883 V HA -0.136 3.984 4.120 -0.001 0.000 0.247 883 V C 3.093 179.406 176.094 0.366 0.000 1.048 883 V CA 2.177 64.702 62.300 0.375 0.000 1.049 883 V CB -0.811 31.056 31.823 0.073 0.000 0.672 883 V HN 0.357 nan 8.190 nan 0.000 0.457 884 T N 1.656 116.421 114.554 0.352 0.000 2.674 884 T HA -0.169 4.181 4.350 -0.001 0.000 0.265 884 T C 1.864 176.623 174.700 0.098 0.000 1.039 884 T CA 2.186 64.439 62.100 0.255 0.000 1.150 884 T CB -0.366 68.581 68.868 0.132 0.000 0.864 884 T HN 0.685 nan 8.240 nan 0.000 0.427 885 I N -1.681 118.846 120.570 -0.073 0.000 2.493 885 I HA -0.025 4.145 4.170 -0.001 0.000 0.254 885 I C 2.376 178.511 176.117 0.031 0.000 1.160 885 I CA 0.991 62.210 61.300 -0.136 0.000 1.445 885 I CB -0.537 37.244 38.000 -0.365 0.000 1.086 885 I HN 0.255 nan 8.210 nan 0.000 0.433 886 W N 2.664 123.973 121.300 0.015 0.000 2.358 886 W HA -0.172 4.488 4.660 -0.001 0.000 0.303 886 W C 2.333 178.860 176.519 0.012 0.000 1.208 886 W CA 2.054 59.437 57.345 0.064 0.000 1.274 886 W CB -0.034 29.527 29.460 0.169 0.000 1.138 886 W HN 0.136 nan 8.180 nan 0.000 0.515 887 E N 0.087 120.473 120.200 0.310 0.000 2.118 887 E HA -0.260 4.089 4.350 -0.001 0.000 0.195 887 E C 2.127 178.701 176.600 -0.043 0.000 0.992 887 E CA 1.772 58.276 56.400 0.172 0.000 0.804 887 E CB -0.605 29.275 29.700 0.300 0.000 0.741 887 E HN 0.396 nan 8.360 nan 0.000 0.458 888 L N 0.192 121.383 121.223 -0.054 0.000 2.027 888 L HA -0.144 4.195 4.340 -0.001 0.000 0.206 888 L C 2.485 179.150 176.870 -0.342 0.000 1.074 888 L CA 0.704 55.487 54.840 -0.096 0.000 0.745 888 L CB -0.425 41.641 42.059 0.012 0.000 0.898 888 L HN 0.193 nan 8.230 nan 0.000 0.433 889 M N -0.203 119.167 119.600 -0.383 0.000 2.460 889 M HA -0.066 4.413 4.480 -0.001 0.000 0.263 889 M C 2.076 177.987 176.300 -0.649 0.000 1.071 889 M CA 1.537 56.523 55.300 -0.524 0.000 1.096 889 M CB -1.503 30.899 32.600 -0.331 0.000 1.408 889 M HN 0.413 nan 8.290 nan 0.000 0.463 890 T N -3.991 110.198 114.554 -0.609 0.000 3.086 890 T HA 0.160 4.509 4.350 -0.001 0.000 0.250 890 T C 0.392 175.051 174.700 -0.069 0.000 1.074 890 T CA -0.374 61.458 62.100 -0.448 0.000 0.988 890 T CB -0.487 67.882 68.868 -0.832 0.000 0.988 890 T HN 0.247 nan 8.240 nan 0.000 0.530 891 F N 1.486 121.387 119.950 -0.082 0.000 3.030 891 F HA -0.009 4.517 4.527 -0.001 0.000 0.309 891 F C 1.257 177.101 175.800 0.074 0.000 0.941 891 F CA 0.717 58.733 58.000 0.027 0.000 1.082 891 F CB -2.110 36.904 39.000 0.024 0.000 1.113 891 F HN 0.628 nan 8.300 nan 0.000 0.716 892 G N -0.469 108.407 108.800 0.127 0.000 2.164 892 G HA2 0.158 4.117 3.960 -0.001 0.000 0.212 892 G HA3 0.158 4.117 3.960 -0.001 0.000 0.212 892 G C 0.532 175.488 174.900 0.094 0.000 1.031 892 G CA 0.044 45.220 45.100 0.127 0.000 0.730 892 G HN 1.445 nan 8.290 nan 0.000 0.501 893 G N -0.126 108.687 108.800 0.022 0.000 2.432 893 G HA2 0.437 4.396 3.960 -0.001 0.000 0.239 893 G HA3 0.437 4.396 3.960 -0.001 0.000 0.239 893 G C 0.263 175.352 174.900 0.315 0.000 1.291 893 G CA -0.190 44.957 45.100 0.078 0.000 0.863 893 G HN 0.500 nan 8.290 nan 0.000 0.560 894 K N 3.913 124.473 120.400 0.267 0.000 2.284 894 K HA 0.214 4.533 4.320 -0.001 0.000 0.287 894 K C -2.146 174.534 176.600 0.133 0.000 1.081 894 K CA -1.343 55.076 56.287 0.221 0.000 0.910 894 K CB 1.355 33.946 32.500 0.151 0.000 1.088 894 K HN 0.347 nan 8.250 nan 0.000 0.478 895 P HA -0.076 nan 4.420 nan 0.000 0.268 895 P C -0.945 176.092 177.300 -0.440 0.000 1.204 895 P CA 0.043 62.714 63.100 -0.716 0.000 0.768 895 P CB 0.105 31.163 31.700 -1.069 0.000 0.842 896 Y N -0.757 119.309 120.300 -0.390 0.000 3.037 896 Y HA -0.251 4.299 4.550 -0.001 0.000 0.204 896 Y C 0.669 176.503 175.900 -0.110 0.000 1.275 896 Y CA 0.209 58.169 58.100 -0.233 0.000 1.066 896 Y CB -2.824 35.485 38.460 -0.251 0.000 1.305 896 Y HN 0.363 nan 8.280 nan 0.000 0.499 897 D N 0.871 121.296 120.400 0.042 0.000 2.487 897 D HA 0.343 4.983 4.640 -0.001 0.000 0.243 897 D C 1.312 177.649 176.300 0.061 0.000 1.154 897 D CA 2.142 56.182 54.000 0.067 0.000 0.876 897 D CB 0.634 41.484 40.800 0.084 0.000 1.161 897 D HN 0.722 nan 8.370 nan 0.000 0.478 898 G N 3.253 112.086 108.800 0.054 0.000 2.284 898 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.230 898 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.230 898 G C 0.439 175.358 174.900 0.031 0.000 1.021 898 G CA 0.079 45.203 45.100 0.041 0.000 0.619 898 G HN 0.535 nan 8.290 nan 0.000 0.510 899 I N 3.932 124.523 120.570 0.034 0.000 2.396 899 I HA 0.394 4.563 4.170 -0.001 0.000 0.289 899 I C -1.728 174.384 176.117 -0.007 0.000 1.056 899 I CA -2.089 59.215 61.300 0.006 0.000 1.365 899 I CB 1.066 39.061 38.000 -0.008 0.000 1.407 899 I HN -0.089 nan 8.210 nan 0.000 0.509 900 P HA 0.018 nan 4.420 nan 0.000 0.267 900 P C 0.984 178.261 177.300 -0.039 0.000 1.200 900 P CA -0.089 63.003 63.100 -0.015 0.000 0.772 900 P CB 0.338 32.030 31.700 -0.014 0.000 0.855 901 T N 0.703 115.242 114.554 -0.025 0.000 2.737 901 T HA -0.277 4.073 4.350 -0.001 0.000 0.269 901 T C 1.768 176.432 174.700 -0.060 0.000 1.040 901 T CA 1.201 63.277 62.100 -0.040 0.000 1.142 901 T CB -0.530 68.337 68.868 -0.002 0.000 0.861 901 T HN 0.207 nan 8.240 nan 0.000 0.456 902 R N 1.965 122.440 120.500 -0.043 0.000 2.133 902 R HA -0.125 4.214 4.340 -0.001 0.000 0.247 902 R C 2.092 178.355 176.300 -0.063 0.000 1.151 902 R CA 1.999 58.072 56.100 -0.045 0.000 0.971 902 R CB -0.612 29.670 30.300 -0.030 0.000 0.866 902 R HN 0.695 nan 8.270 nan 0.000 0.447 903 E N -0.715 119.439 120.200 -0.076 0.000 2.472 903 E HA 0.030 4.380 4.350 -0.001 0.000 0.196 903 E C 1.497 178.016 176.600 -0.135 0.000 1.033 903 E CA -0.102 56.246 56.400 -0.086 0.000 0.886 903 E CB 0.207 29.866 29.700 -0.068 0.000 0.944 903 E HN 0.251 nan 8.360 nan 0.000 0.492 904 I N 1.513 121.973 120.570 -0.184 0.000 2.179 904 I HA -0.140 4.029 4.170 -0.001 0.000 0.242 904 I C -0.651 175.317 176.117 -0.249 0.000 1.088 904 I CA 1.199 62.319 61.300 -0.299 0.000 1.357 904 I CB -2.071 35.715 38.000 -0.357 0.000 1.051 904 I HN 0.001 nan 8.210 nan 0.000 0.409 905 P HA -0.179 nan 4.420 nan 0.000 0.215 905 P C 1.346 178.592 177.300 -0.091 0.000 1.157 905 P CA 1.682 64.697 63.100 -0.142 0.000 0.874 905 P CB 0.012 31.658 31.700 -0.091 0.000 0.790 906 D N -1.068 119.286 120.400 -0.077 0.000 2.104 906 D HA -0.169 4.471 4.640 -0.001 0.000 0.194 906 D C 1.906 178.169 176.300 -0.061 0.000 0.994 906 D CA 0.789 54.756 54.000 -0.054 0.000 0.830 906 D CB -0.732 40.037 40.800 -0.052 0.000 0.959 906 D HN -0.030 nan 8.370 nan 0.000 0.452 907 L N -0.080 121.082 121.223 -0.101 0.000 1.990 907 L HA -0.219 4.120 4.340 -0.001 0.000 0.213 907 L C 2.205 179.031 176.870 -0.073 0.000 1.072 907 L CA 1.382 56.161 54.840 -0.102 0.000 0.755 907 L CB -0.262 41.689 42.059 -0.179 0.000 0.889 907 L HN 0.167 nan 8.230 nan 0.000 0.432 908 L N -0.432 120.729 121.223 -0.103 0.000 2.093 908 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 908 L C 2.460 179.342 176.870 0.020 0.000 1.085 908 L CA 1.345 56.167 54.840 -0.030 0.000 0.755 908 L CB -0.540 41.489 42.059 -0.050 0.000 0.904 908 L HN 0.306 nan 8.230 nan 0.000 0.435 909 E N 0.216 120.420 120.200 0.007 0.000 2.160 909 E HA -0.224 4.125 4.350 -0.001 0.000 0.195 909 E C 2.061 178.686 176.600 0.041 0.000 0.991 909 E CA 1.044 57.474 56.400 0.049 0.000 0.810 909 E CB 0.054 29.786 29.700 0.053 0.000 0.742 909 E HN 0.367 nan 8.360 nan 0.000 0.466 910 K N -1.093 119.321 120.400 0.022 0.000 2.283 910 K HA -0.034 4.286 4.320 -0.001 0.000 0.202 910 K C 1.204 177.827 176.600 0.038 0.000 1.048 910 K CA 0.684 56.985 56.287 0.023 0.000 0.948 910 K CB 0.207 32.714 32.500 0.011 0.000 0.742 910 K HN 0.286 nan 8.250 nan 0.000 0.458 911 G N 1.960 110.790 108.800 0.050 0.000 2.157 911 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.239 911 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.239 911 G C -0.213 174.722 174.900 0.059 0.000 0.982 911 G CA 0.048 45.187 45.100 0.065 0.000 0.650 911 G HN 0.415 nan 8.290 nan 0.000 0.527 912 E N 0.662 120.888 120.200 0.044 0.000 2.384 912 E HA 0.474 4.824 4.350 -0.001 0.000 0.266 912 E C 0.656 177.281 176.600 0.042 0.000 1.012 912 E CA -0.202 56.225 56.400 0.045 0.000 0.901 912 E CB 0.386 30.105 29.700 0.031 0.000 0.967 912 E HN 0.284 nan 8.360 nan 0.000 0.435 913 R N 2.721 123.244 120.500 0.038 0.000 2.922 913 R HA 0.420 4.760 4.340 -0.001 0.000 0.256 913 R C -0.499 175.716 176.300 -0.141 0.000 1.138 913 R CA -1.052 55.006 56.100 -0.069 0.000 0.995 913 R CB 0.413 30.719 30.300 0.010 0.000 1.226 913 R HN 0.551 nan 8.270 nan 0.000 0.481 914 L N 3.610 124.513 121.223 -0.533 0.000 2.485 914 L HA 0.153 4.492 4.340 -0.001 0.000 0.275 914 L C -1.597 175.304 176.870 0.051 0.000 1.207 914 L CA -1.207 53.243 54.840 -0.649 0.000 0.855 914 L CB 0.141 41.281 42.059 -1.532 0.000 1.114 914 L HN 0.250 nan 8.230 nan 0.000 0.485 915 P HA -0.018 nan 4.420 nan 0.000 0.274 915 P C -1.216 176.207 177.300 0.205 0.000 1.246 915 P CA -0.580 62.648 63.100 0.213 0.000 0.795 915 P CB 0.559 32.358 31.700 0.166 0.000 1.006 916 Q N 1.746 121.318 119.800 -0.380 0.000 2.307 916 Q HA 0.204 4.544 4.340 -0.001 0.000 0.261 916 Q C -2.033 173.812 176.000 -0.258 0.000 1.051 916 Q CA -1.707 53.586 55.803 -0.851 0.000 0.911 916 Q CB -0.180 27.845 28.738 -1.190 0.000 1.227 916 Q HN 0.254 nan 8.270 nan 0.000 0.418 917 P HA 0.049 nan 4.420 nan 0.000 0.268 917 P C -2.209 175.025 177.300 -0.111 0.000 1.204 917 P CA -1.084 61.919 63.100 -0.161 0.000 0.768 917 P CB 0.490 32.014 31.700 -0.293 0.000 0.842 918 P HA -0.225 nan 4.420 nan 0.000 0.220 918 P C 1.304 178.596 177.300 -0.013 0.000 1.155 918 P CA 1.547 64.629 63.100 -0.030 0.000 0.880 918 P CB -0.454 31.246 31.700 -0.000 0.000 0.790 919 I N -4.846 115.722 120.570 -0.003 0.000 3.059 919 I HA 0.038 4.207 4.170 -0.001 0.000 0.270 919 I C 0.358 176.480 176.117 0.008 0.000 1.238 919 I CA 0.333 61.645 61.300 0.019 0.000 1.478 919 I CB -0.765 37.269 38.000 0.056 0.000 1.097 919 I HN -0.223 nan 8.210 nan 0.000 0.455 920 C N 3.575 122.870 119.300 -0.008 0.000 2.499 920 C HA 0.346 4.806 4.460 -0.001 0.000 0.386 920 C C 1.404 176.425 174.990 0.051 0.000 1.293 920 C CA -0.363 58.676 59.018 0.035 0.000 1.884 920 C CB -0.243 27.526 27.740 0.050 0.000 2.509 920 C HN 0.574 nan 8.230 nan 0.000 0.566 921 T N 1.053 115.659 114.554 0.087 0.000 2.860 921 T HA 0.140 4.489 4.350 -0.001 0.000 0.299 921 T C 1.275 176.055 174.700 0.132 0.000 1.045 921 T CA -0.466 61.687 62.100 0.088 0.000 1.071 921 T CB 0.511 69.433 68.868 0.089 0.000 0.985 921 T HN 0.596 nan 8.240 nan 0.000 0.537 922 I N 0.709 121.350 120.570 0.117 0.000 2.315 922 I HA -0.221 3.949 4.170 -0.001 0.000 0.251 922 I C 1.658 177.859 176.117 0.140 0.000 1.125 922 I CA 1.900 63.292 61.300 0.153 0.000 1.392 922 I CB -0.326 37.739 38.000 0.109 0.000 1.065 922 I HN 0.763 nan 8.210 nan 0.000 0.424 923 D N -0.377 120.104 120.400 0.136 0.000 2.123 923 D HA -0.197 4.442 4.640 -0.001 0.000 0.196 923 D C 2.185 178.530 176.300 0.075 0.000 0.992 923 D CA 1.559 55.631 54.000 0.120 0.000 0.833 923 D CB -0.103 40.853 40.800 0.260 0.000 0.954 923 D HN 0.244 nan 8.370 nan 0.000 0.455 924 V N -0.274 119.731 119.914 0.152 0.000 2.446 924 V HA -0.181 3.938 4.120 -0.001 0.000 0.244 924 V C 1.834 178.027 176.094 0.164 0.000 1.039 924 V CA 1.063 63.464 62.300 0.168 0.000 1.045 924 V CB -0.554 31.416 31.823 0.244 0.000 0.681 924 V HN 0.285 nan 8.190 nan 0.000 0.459 925 Y N -0.112 120.214 120.300 0.043 0.000 2.224 925 Y HA -0.321 4.228 4.550 -0.001 0.000 0.289 925 Y C 2.520 178.389 175.900 -0.051 0.000 1.146 925 Y CA 2.081 60.193 58.100 0.020 0.000 1.182 925 Y CB 0.004 38.496 38.460 0.055 0.000 0.983 925 Y HN 0.272 nan 8.280 nan 0.000 0.524 926 M N -0.387 119.155 119.600 -0.095 0.000 2.117 926 M HA -0.178 4.301 4.480 -0.001 0.000 0.262 926 M C 1.867 178.001 176.300 -0.276 0.000 1.065 926 M CA 1.579 56.751 55.300 -0.213 0.000 1.114 926 M CB -0.619 31.923 32.600 -0.096 0.000 1.361 926 M HN 0.145 nan 8.290 nan 0.000 0.408 927 V N 0.147 119.933 119.914 -0.213 0.000 2.332 927 V HA -0.342 3.777 4.120 -0.001 0.000 0.248 927 V C 2.383 178.282 176.094 -0.325 0.000 1.055 927 V CA 2.244 64.406 62.300 -0.230 0.000 1.038 927 V CB -0.792 30.905 31.823 -0.210 0.000 0.651 927 V HN 0.548 nan 8.190 nan 0.000 0.450 928 M N -0.555 118.803 119.600 -0.403 0.000 2.065 928 M HA -0.170 4.309 4.480 -0.001 0.000 0.259 928 M C 2.224 177.683 176.300 -1.401 0.000 1.069 928 M CA 1.795 56.584 55.300 -0.853 0.000 1.110 928 M CB -0.572 31.603 32.600 -0.709 0.000 1.328 928 M HN 0.224 nan 8.290 nan 0.000 0.405 929 V N 0.514 119.818 119.914 -1.016 0.000 2.490 929 V HA -0.276 3.844 4.120 -0.001 0.000 0.250 929 V C 2.143 177.937 176.094 -0.500 0.000 1.061 929 V CA 1.716 63.591 62.300 -0.708 0.000 1.064 929 V CB -0.779 30.721 31.823 -0.538 0.000 0.670 929 V HN 0.449 nan 8.190 nan 0.000 0.461 930 K N -0.640 119.497 120.400 -0.439 0.000 2.147 930 K HA -0.179 4.141 4.320 -0.001 0.000 0.205 930 K C 2.054 178.472 176.600 -0.303 0.000 1.049 930 K CA 1.722 57.833 56.287 -0.293 0.000 0.936 930 K CB -0.417 31.942 32.500 -0.235 0.000 0.722 930 K HN 0.487 nan 8.250 nan 0.000 0.446 931 C N -0.294 118.713 119.300 -0.487 0.000 2.472 931 C HA -0.029 4.430 4.460 -0.001 0.000 0.278 931 C C 1.011 175.777 174.990 -0.374 0.000 1.447 931 C CA -0.197 58.571 59.018 -0.416 0.000 1.773 931 C CB -0.825 26.624 27.740 -0.485 0.000 1.793 931 C HN 0.544 nan 8.230 nan 0.000 0.544 932 W N 0.003 121.006 121.300 -0.496 0.000 2.862 932 W HA 0.465 5.125 4.660 0.000 0.000 0.426 932 W C 0.174 176.457 176.519 -0.394 0.000 0.950 932 W CA -1.261 55.526 57.345 -0.930 0.000 2.150 932 W CB -1.155 27.651 29.460 -1.089 0.000 1.161 932 W HN 0.255 nan 8.180 nan 0.000 0.696 933 M N 0.367 119.978 119.600 0.018 0.000 2.250 933 M HA 0.148 4.627 4.480 -0.001 0.000 0.344 933 M C 1.625 178.056 176.300 0.219 0.000 1.150 933 M CA -0.003 55.352 55.300 0.091 0.000 1.147 933 M CB 1.695 34.313 32.600 0.030 0.000 1.498 933 M HN -0.165 nan 8.290 nan 0.000 0.461 934 I N 0.349 121.039 120.570 0.200 0.000 2.142 934 I HA -0.193 3.977 4.170 -0.001 0.000 0.240 934 I C 1.080 177.298 176.117 0.168 0.000 1.078 934 I CA 1.064 62.492 61.300 0.214 0.000 1.343 934 I CB -0.277 37.820 38.000 0.163 0.000 1.046 934 I HN 0.713 nan 8.210 nan 0.000 0.405 935 D N 1.628 122.098 120.400 0.116 0.000 2.357 935 D HA 0.102 4.742 4.640 -0.001 0.000 0.265 935 D C 1.040 177.393 176.300 0.089 0.000 1.334 935 D CA 0.363 54.413 54.000 0.085 0.000 0.984 935 D CB 1.216 42.049 40.800 0.054 0.000 1.077 935 D HN 0.238 nan 8.370 nan 0.000 0.514 936 A N 4.453 127.334 122.820 0.101 0.000 1.908 936 A HA -0.211 4.109 4.320 -0.001 0.000 0.218 936 A C 1.795 179.420 177.584 0.069 0.000 1.181 936 A CA 1.332 53.435 52.037 0.109 0.000 0.627 936 A CB -0.168 18.896 19.000 0.106 0.000 0.818 936 A HN 0.593 nan 8.150 nan 0.000 0.445 937 D N -0.252 120.177 120.400 0.049 0.000 2.263 937 D HA -0.056 4.583 4.640 -0.001 0.000 0.208 937 D C 1.955 178.263 176.300 0.013 0.000 0.971 937 D CA 1.277 55.295 54.000 0.031 0.000 0.867 937 D CB -0.114 40.701 40.800 0.025 0.000 0.929 937 D HN 0.394 nan 8.370 nan 0.000 0.492 938 S N 0.077 115.786 115.700 0.014 0.000 2.436 938 S HA 0.002 4.472 4.470 -0.001 0.000 0.228 938 S C 0.913 175.498 174.600 -0.025 0.000 1.014 938 S CA 0.062 58.259 58.200 -0.004 0.000 0.950 938 S CB 0.345 63.548 63.200 0.004 0.000 0.784 938 S HN 0.221 nan 8.310 nan 0.000 0.504 939 R N 1.876 122.365 120.500 -0.019 0.000 2.698 939 R HA 0.102 4.441 4.340 -0.001 0.000 0.266 939 R C -2.635 173.606 176.300 -0.100 0.000 1.026 939 R CA -1.104 54.961 56.100 -0.058 0.000 1.102 939 R CB -0.285 29.998 30.300 -0.029 0.000 0.978 939 R HN 0.118 nan 8.270 nan 0.000 0.436 940 P HA -0.000 nan 4.420 nan 0.000 0.269 940 P C -0.789 176.379 177.300 -0.220 0.000 1.215 940 P CA 0.105 63.108 63.100 -0.162 0.000 0.780 940 P CB 0.571 32.162 31.700 -0.181 0.000 0.898 941 K N 1.389 121.680 120.400 -0.182 0.000 2.090 941 K HA 0.237 4.557 4.320 -0.001 0.000 0.250 941 K C 1.111 177.567 176.600 -0.239 0.000 1.004 941 K CA -0.420 55.747 56.287 -0.200 0.000 0.919 941 K CB 0.004 32.457 32.500 -0.078 0.000 1.045 941 K HN 0.282 nan 8.250 nan 0.000 0.471 942 F N 1.269 121.160 119.950 -0.099 0.000 2.161 942 F HA -0.165 4.362 4.527 -0.001 0.000 0.300 942 F C 2.445 178.182 175.800 -0.105 0.000 1.089 942 F CA 1.469 59.377 58.000 -0.153 0.000 1.282 942 F CB -0.329 38.594 39.000 -0.127 0.000 1.010 942 F HN 0.612 nan 8.300 nan 0.000 0.485 943 K N 0.508 120.967 120.400 0.099 0.000 2.063 943 K HA -0.231 4.089 4.320 -0.001 0.000 0.208 943 K C 1.856 178.462 176.600 0.009 0.000 1.048 943 K CA 1.957 58.274 56.287 0.049 0.000 0.928 943 K CB -0.129 32.389 32.500 0.030 0.000 0.713 943 K HN 0.289 nan 8.250 nan 0.000 0.442 944 E N 0.235 120.415 120.200 -0.033 0.000 2.107 944 E HA -0.111 4.239 4.350 -0.001 0.000 0.191 944 E C 1.994 178.547 176.600 -0.079 0.000 0.982 944 E CA 0.848 57.210 56.400 -0.064 0.000 0.809 944 E CB 0.050 29.696 29.700 -0.090 0.000 0.756 944 E HN 0.258 nan 8.360 nan 0.000 0.459 945 L N 0.525 121.703 121.223 -0.075 0.000 2.093 945 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 945 L C 2.506 179.446 176.870 0.116 0.000 1.085 945 L CA 0.960 55.786 54.840 -0.023 0.000 0.755 945 L CB -0.384 41.627 42.059 -0.080 0.000 0.904 945 L HN 0.151 nan 8.230 nan 0.000 0.435 946 A N 0.056 122.934 122.820 0.097 0.000 1.873 946 A HA -0.146 4.173 4.320 -0.001 0.000 0.215 946 A C 2.547 180.181 177.584 0.084 0.000 1.186 946 A CA 1.673 53.787 52.037 0.128 0.000 0.616 946 A CB -0.744 18.316 19.000 0.100 0.000 0.823 946 A HN 0.375 nan 8.150 nan 0.000 0.442 947 A N -0.247 122.588 122.820 0.025 0.000 1.877 947 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 947 A C 1.985 179.533 177.584 -0.060 0.000 1.186 947 A CA 2.244 54.274 52.037 -0.012 0.000 0.620 947 A CB -0.556 18.428 19.000 -0.026 0.000 0.822 947 A HN 0.541 nan 8.150 nan 0.000 0.443 948 E N -0.379 119.745 120.200 -0.127 0.000 2.038 948 E HA -0.181 4.168 4.350 -0.001 0.000 0.195 948 E C 1.517 177.926 176.600 -0.318 0.000 1.000 948 E CA 1.755 57.988 56.400 -0.278 0.000 0.803 948 E CB -0.556 28.894 29.700 -0.417 0.000 0.750 948 E HN 0.541 nan 8.360 nan 0.000 0.448 949 F N 0.385 120.293 119.950 -0.069 0.000 2.293 949 F HA -0.020 4.506 4.527 -0.001 0.000 0.300 949 F C 2.586 178.343 175.800 -0.071 0.000 1.086 949 F CA 1.014 58.972 58.000 -0.070 0.000 1.375 949 F CB -0.484 38.519 39.000 0.005 0.000 1.045 949 F HN -0.026 nan 8.300 nan 0.000 0.516 950 S N -0.263 115.497 115.700 0.100 0.000 2.368 950 S HA -0.218 4.251 4.470 -0.001 0.000 0.225 950 S C 2.198 176.795 174.600 -0.005 0.000 1.030 950 S CA 1.198 59.423 58.200 0.042 0.000 0.999 950 S CB -0.290 62.929 63.200 0.032 0.000 0.844 950 S HN 0.324 nan 8.310 nan 0.000 0.459 951 R N 0.688 121.155 120.500 -0.055 0.000 2.073 951 R HA -0.004 4.335 4.340 -0.001 0.000 0.234 951 R C 2.324 178.551 176.300 -0.121 0.000 1.134 951 R CA 1.495 57.545 56.100 -0.084 0.000 0.952 951 R CB -0.270 29.957 30.300 -0.122 0.000 0.850 951 R HN 0.378 nan 8.270 nan 0.000 0.433 952 M N -0.088 119.362 119.600 -0.250 0.000 2.229 952 M HA -0.080 4.400 4.480 -0.001 0.000 0.264 952 M C 2.384 178.671 176.300 -0.022 0.000 1.063 952 M CA 1.529 56.598 55.300 -0.383 0.000 1.114 952 M CB -0.157 32.102 32.600 -0.569 0.000 1.387 952 M HN 0.301 nan 8.290 nan 0.000 0.420 953 A N 0.521 123.350 122.820 0.016 0.000 2.032 953 A HA -0.194 4.125 4.320 -0.001 0.000 0.221 953 A C 2.081 179.690 177.584 0.042 0.000 1.165 953 A CA 1.678 53.737 52.037 0.037 0.000 0.645 953 A CB -0.620 18.395 19.000 0.026 0.000 0.807 953 A HN 0.430 nan 8.150 nan 0.000 0.453 954 R N -1.072 119.455 120.500 0.045 0.000 2.189 954 R HA -0.028 4.312 4.340 -0.001 0.000 0.223 954 R C -0.078 176.268 176.300 0.076 0.000 1.092 954 R CA 1.198 57.328 56.100 0.050 0.000 0.989 954 R CB 0.116 30.442 30.300 0.042 0.000 0.876 954 R HN 0.392 nan 8.270 nan 0.000 0.457 955 D N -1.407 119.075 120.400 0.137 0.000 2.714 955 D HA 0.151 4.791 4.640 -0.001 0.000 0.264 955 D C -2.210 174.208 176.300 0.197 0.000 1.231 955 D CA -2.024 52.062 54.000 0.143 0.000 0.802 955 D CB 1.072 41.960 40.800 0.147 0.000 1.319 955 D HN -0.192 nan 8.370 nan 0.000 0.528 956 P HA -0.123 nan 4.420 nan 0.000 0.217 956 P C 1.164 178.529 177.300 0.108 0.000 1.150 956 P CA 1.086 64.266 63.100 0.134 0.000 0.832 956 P CB 0.487 32.216 31.700 0.048 0.000 0.787 957 Q N -1.002 118.822 119.800 0.040 0.000 2.364 957 Q HA -0.056 4.283 4.340 -0.001 0.000 0.207 957 Q C 2.205 178.166 176.000 -0.066 0.000 0.970 957 Q CA 0.854 56.655 55.803 -0.003 0.000 0.888 957 Q CB -0.667 28.063 28.738 -0.014 0.000 0.951 957 Q HN 0.200 nan 8.270 nan 0.000 0.469 958 R N -0.988 119.428 120.500 -0.140 0.000 2.189 958 R HA -0.098 4.242 4.340 -0.001 0.000 0.218 958 R C 0.675 176.622 176.300 -0.589 0.000 1.074 958 R CA 1.127 56.976 56.100 -0.419 0.000 0.991 958 R CB 0.186 30.102 30.300 -0.641 0.000 0.883 958 R HN 0.340 nan 8.270 nan 0.000 0.457 959 Y N -1.073 119.237 120.300 0.017 0.000 2.483 959 Y HA 0.319 4.869 4.550 -0.001 0.000 0.258 959 Y C 0.087 176.007 175.900 0.033 0.000 1.083 959 Y CA -0.369 57.749 58.100 0.030 0.000 1.283 959 Y CB 0.929 39.417 38.460 0.046 0.000 1.178 959 Y HN -0.144 nan 8.280 nan 0.000 0.515 960 L N 0.658 121.960 121.223 0.130 0.000 2.410 960 L HA 0.575 4.914 4.340 -0.001 0.000 0.270 960 L C -1.241 175.652 176.870 0.040 0.000 0.983 960 L CA -0.997 53.887 54.840 0.074 0.000 0.822 960 L CB 2.652 44.744 42.059 0.056 0.000 1.285 960 L HN -0.369 nan 8.230 nan 0.000 0.409 961 V N 4.745 124.678 119.914 0.032 0.000 2.293 961 V HA 0.456 4.575 4.120 -0.001 0.000 0.275 961 V C -0.086 176.033 176.094 0.040 0.000 1.021 961 V CA -0.122 62.191 62.300 0.021 0.000 0.815 961 V CB 1.219 33.046 31.823 0.006 0.000 1.025 961 V HN 0.494 nan 8.190 nan 0.000 0.448 962 I N 3.526 124.123 120.570 0.045 0.000 2.465 962 I HA 0.298 4.467 4.170 -0.001 0.000 0.291 962 I C 1.240 177.372 176.117 0.025 0.000 1.014 962 I CA -0.447 60.891 61.300 0.063 0.000 1.093 962 I CB 2.222 40.290 38.000 0.112 0.000 1.267 962 I HN 0.617 nan 8.210 nan 0.000 0.431 963 Q N 4.914 124.719 119.800 0.009 0.000 2.112 963 Q HA -0.187 4.153 4.340 -0.001 0.000 0.206 963 Q C 1.807 177.798 176.000 -0.015 0.000 0.987 963 Q CA 2.669 58.465 55.803 -0.011 0.000 0.858 963 Q CB -0.125 28.598 28.738 -0.024 0.000 0.905 963 Q HN 0.950 nan 8.270 nan 0.000 0.420 964 G N 0.561 109.349 108.800 -0.020 0.000 2.421 964 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.216 964 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.216 964 G C 0.389 175.282 174.900 -0.012 0.000 1.171 964 G CA 0.588 45.675 45.100 -0.022 0.000 0.775 964 G HN 0.421 nan 8.290 nan 0.000 0.543 965 D N 0.000 120.398 120.400 -0.003 0.000 6.856 965 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 965 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 965 D CB 0.000 40.802 40.800 0.003 0.000 0.688 965 D HN 0.000 nan 8.370 nan 0.000 0.683