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_B DATA FIRST_RESID 678 DATA SEQUENCE TAPNQAQLRI LKETELKRVK VLGSGAFGTV YKGIWVPEGE TVKIPVAIKI DATA SEQUENCE LNETXXXKAN VEFMDEALIM ASMDHPHLVR LLGVCLSPTI QLVTQLMPHG DATA SEQUENCE CLLEYVHEHK DNIGSQLLLN WCVQIAKGMM YLEERRLVHR DLAARNVLVK DATA SEQUENCE SPNHVKITDF GLARLLEGDE KEYNAXXGKM PIKWMALECI HYRKFTHQSD DATA SEQUENCE VWSYGVTIWE LMTFGGKPYD GIPTREIPDL LEKGERLPQP PICTIDVYMV DATA SEQUENCE MVKCWMIDAD SRPKFKELAA EFSRMARDPQ RYLVIQGDDR M 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 0.000 174.697 174.700 -0.005 0.000 1.109 678 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 678 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 679 A N 2.077 124.893 122.820 -0.007 0.000 2.507 679 A HA 0.612 4.932 4.320 -0.000 0.000 0.235 679 A C -1.945 175.636 177.584 -0.006 0.000 1.070 679 A CA -0.763 51.271 52.037 -0.005 0.000 0.768 679 A CB -1.166 17.832 19.000 -0.004 0.000 1.011 679 A HN 0.800 nan 8.150 nan 0.000 0.502 680 P HA 0.145 nan 4.420 nan 0.000 0.271 680 P C -0.458 176.838 177.300 -0.006 0.000 1.220 680 P CA -0.125 62.972 63.100 -0.005 0.000 0.768 680 P CB 0.248 31.946 31.700 -0.002 0.000 0.848 681 N N 2.380 121.074 118.700 -0.010 0.000 2.555 681 N HA 0.010 4.750 4.740 -0.000 0.000 0.244 681 N C 0.423 175.927 175.510 -0.009 0.000 1.114 681 N CA -0.168 52.874 53.050 -0.012 0.000 0.963 681 N CB 0.149 38.623 38.487 -0.021 0.000 1.276 681 N HN 0.377 nan 8.380 nan 0.000 0.510 682 Q N 2.565 122.363 119.800 -0.004 0.000 2.222 682 Q HA 0.254 4.594 4.340 -0.000 0.000 0.206 682 Q C 0.043 176.041 176.000 -0.002 0.000 0.877 682 Q CA -0.444 55.358 55.803 -0.002 0.000 0.958 682 Q CB 0.436 29.175 28.738 0.001 0.000 1.075 682 Q HN 0.700 nan 8.270 nan 0.000 0.483 683 A N 0.710 123.527 122.820 -0.005 0.000 2.507 683 A HA 0.051 4.371 4.320 -0.000 0.000 0.235 683 A C -0.124 177.455 177.584 -0.008 0.000 1.070 683 A CA 0.188 52.221 52.037 -0.006 0.000 0.768 683 A CB 0.341 19.334 19.000 -0.013 0.000 1.011 683 A HN 0.279 nan 8.150 nan 0.000 0.502 684 Q N 0.775 120.572 119.800 -0.006 0.000 2.307 684 Q HA 0.343 4.683 4.340 -0.000 0.000 0.262 684 Q C -0.940 175.052 176.000 -0.013 0.000 0.961 684 Q CA -0.355 55.445 55.803 -0.005 0.000 0.882 684 Q CB 1.904 30.645 28.738 0.004 0.000 1.264 684 Q HN 0.685 nan 8.270 nan 0.000 0.446 685 L N 3.229 124.441 121.223 -0.018 0.000 2.265 685 L HA 0.376 4.716 4.340 -0.000 0.000 0.288 685 L C -0.065 176.789 176.870 -0.027 0.000 1.058 685 L CA -0.327 54.494 54.840 -0.032 0.000 0.809 685 L CB 0.729 42.767 42.059 -0.036 0.000 1.179 685 L HN 0.473 nan 8.230 nan 0.000 0.429 686 R N 5.251 125.728 120.500 -0.038 0.000 2.234 686 R HA 0.371 4.711 4.340 -0.000 0.000 0.324 686 R C -0.597 175.672 176.300 -0.052 0.000 1.054 686 R CA -0.708 55.376 56.100 -0.028 0.000 0.912 686 R CB 0.759 31.048 30.300 -0.018 0.000 1.030 686 R HN 0.504 nan 8.270 nan 0.000 0.455 687 I N 6.148 126.704 120.570 -0.022 0.000 2.325 687 I HA 0.151 4.321 4.170 -0.000 0.000 0.291 687 I C -0.382 175.729 176.117 -0.009 0.000 1.019 687 I CA -0.716 60.569 61.300 -0.025 0.000 1.302 687 I CB 0.998 38.993 38.000 -0.007 0.000 1.401 687 I HN 0.436 nan 8.210 nan 0.000 0.485 688 L N 7.242 128.440 121.223 -0.041 0.000 2.295 688 L HA 0.369 4.709 4.340 -0.000 0.000 0.285 688 L C 0.639 177.520 176.870 0.019 0.000 1.035 688 L CA -0.578 54.257 54.840 -0.008 0.000 0.806 688 L CB 0.660 42.640 42.059 -0.132 0.000 1.214 688 L HN 0.427 nan 8.230 nan 0.000 0.426 689 K N 2.082 122.520 120.400 0.063 0.000 2.319 689 K HA 0.054 4.374 4.320 -0.000 0.000 0.265 689 K C 0.893 177.522 176.600 0.049 0.000 1.000 689 K CA -0.272 56.045 56.287 0.050 0.000 0.943 689 K CB 1.097 33.632 32.500 0.058 0.000 0.950 689 K HN 0.548 nan 8.250 nan 0.000 0.485 690 E N 0.949 121.166 120.200 0.029 0.000 2.150 690 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 690 E C 1.549 178.169 176.600 0.033 0.000 0.985 690 E CA 1.585 57.998 56.400 0.021 0.000 0.814 690 E CB 0.137 29.840 29.700 0.006 0.000 0.752 690 E HN 0.771 nan 8.360 nan 0.000 0.466 691 T N -0.475 114.102 114.554 0.038 0.000 2.849 691 T HA -0.192 4.158 4.350 -0.000 0.000 0.270 691 T C 1.419 176.156 174.700 0.061 0.000 1.066 691 T CA 1.482 63.605 62.100 0.038 0.000 1.130 691 T CB -0.393 68.493 68.868 0.031 0.000 0.864 691 T HN 0.355 nan 8.240 nan 0.000 0.481 692 E N 0.781 121.044 120.200 0.106 0.000 2.489 692 E HA 0.297 4.647 4.350 -0.000 0.000 0.193 692 E C 0.124 176.870 176.600 0.244 0.000 1.057 692 E CA -0.110 56.395 56.400 0.175 0.000 0.866 692 E CB -0.192 29.667 29.700 0.265 0.000 0.916 692 E HN 0.482 nan 8.360 nan 0.000 0.500 693 L N 1.279 122.589 121.223 0.144 0.000 2.386 693 L HA 0.483 4.823 4.340 -0.000 0.000 0.271 693 L C -0.489 176.410 176.870 0.049 0.000 0.993 693 L CA -0.871 54.038 54.840 0.116 0.000 0.819 693 L CB 2.102 44.195 42.059 0.057 0.000 1.294 693 L HN -0.107 nan 8.230 nan 0.000 0.414 694 K N 3.232 123.658 120.400 0.044 0.000 2.471 694 K HA 0.530 4.849 4.320 -0.000 0.000 0.252 694 K C -1.083 175.513 176.600 -0.008 0.000 0.938 694 K CA -0.852 55.440 56.287 0.008 0.000 0.796 694 K CB 2.666 35.178 32.500 0.020 0.000 1.161 694 K HN 0.468 nan 8.250 nan 0.000 0.425 695 R N 1.858 122.318 120.500 -0.066 0.000 2.265 695 R HA 0.165 4.505 4.340 -0.000 0.000 0.314 695 R C 0.851 177.154 176.300 0.006 0.000 1.053 695 R CA -0.306 55.744 56.100 -0.084 0.000 0.931 695 R CB 0.978 31.064 30.300 -0.357 0.000 1.024 695 R HN 0.383 nan 8.270 nan 0.000 0.457 696 V N 3.188 123.146 119.914 0.073 0.000 2.403 696 V HA -0.028 4.092 4.120 -0.000 0.000 0.239 696 V C 0.573 176.734 176.094 0.112 0.000 1.041 696 V CA 1.209 63.556 62.300 0.077 0.000 1.051 696 V CB -0.279 31.585 31.823 0.069 0.000 0.704 696 V HN 0.786 nan 8.190 nan 0.000 0.472 697 K N -0.142 120.357 120.400 0.164 0.000 2.579 697 K HA 0.583 4.903 4.320 -0.000 0.000 0.284 697 K C -1.153 175.542 176.600 0.158 0.000 0.990 697 K CA -0.660 55.718 56.287 0.152 0.000 0.880 697 K CB 2.364 34.912 32.500 0.080 0.000 1.488 697 K HN -0.011 nan 8.250 nan 0.000 0.425 698 V N 1.105 121.042 119.914 0.039 0.000 2.583 698 V HA 0.202 4.321 4.120 -0.000 0.000 0.287 698 V C 0.159 176.215 176.094 -0.063 0.000 1.051 698 V CA -0.462 61.750 62.300 -0.147 0.000 1.010 698 V CB 0.939 32.581 31.823 -0.302 0.000 0.988 698 V HN 0.807 nan 8.190 nan 0.000 0.478 699 L N 4.729 125.914 121.223 -0.063 0.000 2.316 699 L HA 0.651 4.990 4.340 -0.000 0.000 0.207 699 L C 1.127 178.003 176.870 0.010 0.000 1.070 699 L CA 1.311 56.148 54.840 -0.005 0.000 0.820 699 L CB -0.410 41.661 42.059 0.020 0.000 0.992 699 L HN 1.083 nan 8.230 nan 0.000 0.466 700 G N -1.635 107.175 108.800 0.016 0.000 2.703 700 G HA2 0.548 4.508 3.960 -0.000 0.000 0.294 700 G HA3 0.548 4.508 3.960 -0.000 0.000 0.294 700 G C -1.425 173.538 174.900 0.105 0.000 1.451 700 G CA 0.333 45.500 45.100 0.112 0.000 0.869 700 G HN 0.134 nan 8.290 nan 0.000 0.516 701 S N -0.674 115.065 115.700 0.065 0.000 2.656 701 S HA 1.001 5.471 4.470 -0.000 0.000 0.273 701 S C 0.057 174.536 174.600 -0.201 0.000 1.168 701 S CA 0.384 58.419 58.200 -0.276 0.000 0.817 701 S CB 1.718 64.746 63.200 -0.286 0.000 1.146 701 S HN 2.702 nan 8.310 nan 0.000 0.475 702 G N -0.077 108.457 108.800 -0.444 0.000 2.339 702 G HA2 0.558 4.517 3.960 -0.000 0.000 0.275 702 G HA3 0.558 4.517 3.960 -0.000 0.000 0.275 702 G C 0.514 175.233 174.900 -0.301 0.000 1.323 702 G CA -0.020 44.954 45.100 -0.210 0.000 0.927 702 G HN 1.688 nan 8.290 nan 0.000 0.486 703 A N -0.594 122.175 122.820 -0.085 0.000 2.125 703 A HA 0.268 4.588 4.320 -0.000 0.000 0.219 703 A C 1.985 179.531 177.584 -0.062 0.000 1.156 703 A CA 2.421 54.418 52.037 -0.067 0.000 0.671 703 A CB -0.861 18.142 19.000 0.004 0.000 0.794 703 A HN 1.561 nan 8.150 nan 0.000 0.459 704 F N -2.123 117.787 119.950 -0.067 0.000 2.710 704 F HA 0.459 4.986 4.527 -0.000 0.000 0.298 704 F C 0.939 176.675 175.800 -0.107 0.000 1.137 704 F CA 0.156 58.110 58.000 -0.077 0.000 1.444 704 F CB -0.435 38.528 39.000 -0.061 0.000 1.111 704 F HN 0.454 nan 8.300 nan 0.000 0.580 705 G N 0.060 108.383 108.800 -0.795 0.000 2.297 705 G HA2 0.204 4.163 3.960 -0.000 0.000 0.209 705 G HA3 0.204 4.163 3.960 -0.000 0.000 0.209 705 G C -1.053 173.289 174.900 -0.930 0.000 1.267 705 G CA -0.463 44.252 45.100 -0.642 0.000 1.127 705 G HN 0.345 nan 8.290 nan 0.000 0.498 706 T N -0.209 114.068 114.554 -0.461 0.000 2.916 706 T HA 0.615 4.964 4.350 -0.000 0.000 0.298 706 T C -0.637 173.983 174.700 -0.134 0.000 1.031 706 T CA -0.341 61.534 62.100 -0.375 0.000 0.993 706 T CB 2.124 70.754 68.868 -0.397 0.000 1.045 706 T HN 1.120 nan 8.240 nan 0.000 0.454 707 V N 3.495 123.356 119.914 -0.088 0.000 2.357 707 V HA 0.431 4.551 4.120 -0.000 0.000 0.284 707 V C -1.118 174.894 176.094 -0.137 0.000 1.018 707 V CA -0.897 61.411 62.300 0.014 0.000 0.841 707 V CB 0.456 32.358 31.823 0.131 0.000 0.991 707 V HN 0.806 nan 8.190 nan 0.000 0.437 708 Y N 2.946 123.281 120.300 0.058 0.000 2.334 708 Y HA 0.414 4.964 4.550 -0.000 0.000 0.328 708 Y C 0.579 176.504 175.900 0.041 0.000 1.130 708 Y CA -0.502 57.623 58.100 0.041 0.000 1.163 708 Y CB 1.227 39.706 38.460 0.032 0.000 1.207 708 Y HN 0.507 nan 8.280 nan 0.000 0.471 709 K N 1.974 122.484 120.400 0.185 0.000 2.276 709 K HA 0.610 4.930 4.320 -0.000 0.000 0.283 709 K C -0.169 176.514 176.600 0.138 0.000 1.044 709 K CA -0.077 56.287 56.287 0.129 0.000 0.944 709 K CB 0.361 32.912 32.500 0.084 0.000 1.012 709 K HN 0.925 nan 8.250 nan 0.000 0.472 710 G N 2.934 111.799 108.800 0.109 0.000 2.749 710 G HA2 0.506 4.466 3.960 -0.000 0.000 0.300 710 G HA3 0.506 4.466 3.960 -0.000 0.000 0.300 710 G C -1.542 173.413 174.900 0.093 0.000 1.352 710 G CA -0.729 44.426 45.100 0.091 0.000 0.789 710 G HN 0.462 nan 8.290 nan 0.000 0.509 711 I N -0.070 120.558 120.570 0.096 0.000 2.465 711 I HA 0.406 4.576 4.170 -0.000 0.000 0.291 711 I C -1.473 174.761 176.117 0.195 0.000 1.014 711 I CA -0.685 60.686 61.300 0.118 0.000 1.093 711 I CB 1.884 39.926 38.000 0.070 0.000 1.267 711 I HN 0.622 nan 8.210 nan 0.000 0.431 712 W N 7.487 128.789 121.300 0.002 0.000 2.475 712 W HA 0.596 5.255 4.660 -0.000 0.000 0.317 712 W C -1.336 175.182 176.519 -0.002 0.000 1.046 712 W CA -1.032 56.313 57.345 -0.001 0.000 1.215 712 W CB 1.344 30.805 29.460 0.001 0.000 1.335 712 W HN 0.108 nan 8.180 nan 0.000 0.471 713 V N 9.567 129.385 119.914 -0.160 0.000 2.275 713 V HA 0.262 4.382 4.120 -0.000 0.000 0.272 713 V C -1.876 173.879 176.094 -0.565 0.000 1.028 713 V CA -1.997 60.094 62.300 -0.348 0.000 0.810 713 V CB 0.797 32.539 31.823 -0.135 0.000 1.043 713 V HN 0.410 nan 8.190 nan 0.000 0.453 714 P HA -0.006 nan 4.420 nan 0.000 0.265 714 P C 0.202 177.348 177.300 -0.257 0.000 1.187 714 P CA 0.098 62.730 63.100 -0.779 0.000 0.766 714 P CB 0.526 31.699 31.700 -0.878 0.000 0.820 715 E N 2.114 122.285 120.200 -0.049 0.000 2.529 715 E HA 0.049 4.399 4.350 -0.000 0.000 0.259 715 E C 1.262 177.836 176.600 -0.043 0.000 0.966 715 E CA 1.040 57.435 56.400 -0.009 0.000 0.937 715 E CB -0.494 29.235 29.700 0.048 0.000 0.923 715 E HN 0.770 nan 8.360 nan 0.000 0.468 716 G N 3.575 112.351 108.800 -0.041 0.000 2.220 716 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.269 716 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.269 716 G C 0.293 175.156 174.900 -0.063 0.000 0.977 716 G CA 0.725 45.800 45.100 -0.041 0.000 0.634 716 G HN 0.598 nan 8.290 nan 0.000 0.539 717 E N -1.202 118.938 120.200 -0.100 0.000 2.239 717 E HA 0.672 5.022 4.350 -0.000 0.000 0.261 717 E C 1.163 177.691 176.600 -0.120 0.000 1.016 717 E CA 0.115 56.443 56.400 -0.121 0.000 0.882 717 E CB 1.368 30.957 29.700 -0.184 0.000 1.190 717 E HN 0.107 nan 8.360 nan 0.000 0.415 718 T N 0.110 114.598 114.554 -0.109 0.000 2.969 718 T HA 0.126 4.476 4.350 -0.000 0.000 0.250 718 T C 0.230 174.871 174.700 -0.099 0.000 1.021 718 T CA -0.147 61.900 62.100 -0.089 0.000 1.003 718 T CB 0.406 69.238 68.868 -0.061 0.000 1.040 718 T HN 0.174 nan 8.240 nan 0.000 0.492 719 V N 3.012 122.854 119.914 -0.120 0.000 2.673 719 V HA 0.279 4.398 4.120 -0.000 0.000 0.303 719 V C -0.236 175.777 176.094 -0.135 0.000 1.046 719 V CA 0.077 62.308 62.300 -0.115 0.000 1.126 719 V CB 0.415 32.167 31.823 -0.117 0.000 0.934 719 V HN 0.357 nan 8.190 nan 0.000 0.487 720 K N 7.234 127.584 120.400 -0.083 0.000 2.248 720 K HA 0.503 4.823 4.320 -0.000 0.000 0.281 720 K C -0.751 175.827 176.600 -0.035 0.000 1.054 720 K CA -0.127 56.125 56.287 -0.059 0.000 0.903 720 K CB 1.154 33.639 32.500 -0.024 0.000 1.077 720 K HN 0.582 nan 8.250 nan 0.000 0.474 721 I N 5.676 126.240 120.570 -0.011 0.000 2.355 721 I HA 0.232 4.402 4.170 -0.000 0.000 0.288 721 I C -2.263 173.925 176.117 0.118 0.000 0.999 721 I CA -2.737 58.599 61.300 0.061 0.000 1.163 721 I CB 1.477 39.548 38.000 0.117 0.000 1.316 721 I HN 0.271 nan 8.210 nan 0.000 0.454 722 P HA 0.173 nan 4.420 nan 0.000 0.271 722 P C -0.642 176.716 177.300 0.097 0.000 1.220 722 P CA 0.022 63.169 63.100 0.078 0.000 0.768 722 P CB 1.082 32.809 31.700 0.046 0.000 0.848 723 V N 2.316 122.289 119.914 0.098 0.000 3.147 723 V HA 0.740 4.860 4.120 -0.000 0.000 0.306 723 V C -0.896 175.243 176.094 0.074 0.000 1.209 723 V CA -0.913 61.444 62.300 0.095 0.000 1.023 723 V CB 2.505 34.411 31.823 0.137 0.000 1.059 723 V HN 0.583 nan 8.190 nan 0.000 0.435 724 A N 4.291 127.144 122.820 0.056 0.000 2.318 724 A HA 0.898 5.218 4.320 -0.000 0.000 0.324 724 A C -0.993 176.635 177.584 0.073 0.000 1.170 724 A CA -0.429 51.650 52.037 0.070 0.000 0.810 724 A CB 0.752 19.785 19.000 0.054 0.000 1.198 724 A HN 0.681 nan 8.150 nan 0.000 0.484 725 I N 2.449 123.097 120.570 0.130 0.000 2.420 725 I HA 0.309 4.479 4.170 -0.000 0.000 0.282 725 I C 0.033 176.289 176.117 0.232 0.000 1.019 725 I CA -0.265 61.122 61.300 0.146 0.000 1.130 725 I CB 1.571 39.650 38.000 0.131 0.000 1.262 725 I HN 0.623 nan 8.210 nan 0.000 0.454 726 K N 7.993 128.521 120.400 0.215 0.000 2.185 726 K HA 0.699 5.019 4.320 -0.000 0.000 0.269 726 K C -0.868 175.958 176.600 0.377 0.000 0.987 726 K CA -0.546 55.919 56.287 0.298 0.000 0.865 726 K CB 1.550 34.254 32.500 0.341 0.000 1.090 726 K HN 0.688 nan 8.250 nan 0.000 0.450 727 I N 1.392 122.111 120.570 0.247 0.000 2.892 727 I HA 0.421 4.591 4.170 -0.000 0.000 0.306 727 I C -0.716 175.301 176.117 -0.167 0.000 1.078 727 I CA -1.295 60.071 61.300 0.110 0.000 1.032 727 I CB 1.461 39.536 38.000 0.125 0.000 1.229 727 I HN 0.423 nan 8.210 nan 0.000 0.435 728 L N 2.171 123.174 121.223 -0.368 0.000 2.479 728 L HA 0.328 4.668 4.340 -0.000 0.000 0.248 728 L C 0.764 177.490 176.870 -0.240 0.000 1.205 728 L CA -0.366 54.228 54.840 -0.411 0.000 0.817 728 L CB 0.116 41.893 42.059 -0.469 0.000 1.162 728 L HN 0.687 nan 8.230 nan 0.000 0.486 729 N N 0.121 118.685 118.700 -0.228 0.000 2.371 729 N HA -0.077 4.663 4.740 -0.000 0.000 0.243 729 N C 0.586 176.023 175.510 -0.121 0.000 1.287 729 N CA -0.282 52.665 53.050 -0.171 0.000 0.911 729 N CB 0.836 39.225 38.487 -0.162 0.000 1.142 729 N HN 0.518 nan 8.380 nan 0.000 0.451 730 E N -0.067 120.079 120.200 -0.090 0.000 2.273 730 E HA -0.112 4.238 4.350 -0.000 0.000 0.198 730 E C 0.032 176.597 176.600 -0.059 0.000 1.002 730 E CA 1.295 57.657 56.400 -0.063 0.000 0.828 730 E CB 0.099 29.770 29.700 -0.048 0.000 0.747 730 E HN 0.651 nan 8.360 nan 0.000 0.491 736 A N 1.271 124.094 122.820 0.004 0.000 1.908 736 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 736 A C 1.724 179.323 177.584 0.024 0.000 1.181 736 A CA 2.036 54.069 52.037 -0.007 0.000 0.627 736 A CB -0.425 18.545 19.000 -0.050 0.000 0.818 736 A HN 0.234 nan 8.150 nan 0.000 0.445 737 N N -0.021 118.698 118.700 0.032 0.000 2.106 737 N HA -0.133 4.607 4.740 -0.000 0.000 0.188 737 N C 1.812 177.393 175.510 0.118 0.000 1.029 737 N CA 2.011 55.110 53.050 0.081 0.000 0.848 737 N CB -0.539 37.978 38.487 0.051 0.000 1.007 737 N HN 0.448 nan 8.380 nan 0.000 0.423 738 V N -1.303 118.655 119.914 0.073 0.000 2.626 738 V HA -0.074 4.045 4.120 -0.000 0.000 0.252 738 V C 1.599 177.737 176.094 0.073 0.000 1.067 738 V CA 1.473 63.809 62.300 0.061 0.000 1.081 738 V CB -0.650 31.195 31.823 0.036 0.000 0.686 738 V HN 0.197 nan 8.190 nan 0.000 0.468 739 E N -0.265 119.990 120.200 0.091 0.000 2.158 739 E HA -0.005 4.345 4.350 -0.000 0.000 0.191 739 E C 1.888 178.587 176.600 0.165 0.000 0.982 739 E CA 1.104 57.560 56.400 0.094 0.000 0.823 739 E CB -0.217 29.527 29.700 0.073 0.000 0.766 739 E HN 0.701 nan 8.360 nan 0.000 0.468 740 F N 0.812 120.761 119.950 -0.002 0.000 2.134 740 F HA -0.245 4.282 4.527 -0.000 0.000 0.299 740 F C 2.214 178.013 175.800 -0.000 0.000 1.097 740 F CA 0.643 58.645 58.000 0.003 0.000 1.264 740 F CB 0.189 39.193 39.000 0.007 0.000 1.001 740 F HN 0.028 nan 8.300 nan 0.000 0.479 741 M N -0.197 119.441 119.600 0.063 0.000 2.175 741 M HA -0.192 4.288 4.480 -0.000 0.000 0.264 741 M C 1.621 177.889 176.300 -0.053 0.000 1.063 741 M CA 1.357 56.635 55.300 -0.036 0.000 1.119 741 M CB -1.240 31.364 32.600 0.007 0.000 1.377 741 M HN 0.079 nan 8.290 nan 0.000 0.415 742 D N 0.197 120.587 120.400 -0.017 0.000 2.144 742 D HA -0.179 4.461 4.640 -0.000 0.000 0.199 742 D C 1.939 178.208 176.300 -0.051 0.000 0.984 742 D CA 1.068 55.051 54.000 -0.029 0.000 0.834 742 D CB -0.209 40.583 40.800 -0.012 0.000 0.955 742 D HN 0.510 nan 8.370 nan 0.000 0.465 743 E N 0.412 120.583 120.200 -0.048 0.000 2.072 743 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 743 E C 1.995 178.536 176.600 -0.097 0.000 0.985 743 E CA 0.865 57.236 56.400 -0.048 0.000 0.801 743 E CB 0.061 29.747 29.700 -0.022 0.000 0.750 743 E HN 0.155 nan 8.360 nan 0.000 0.452 744 A N 1.510 124.228 122.820 -0.171 0.000 1.908 744 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 744 A C 2.215 179.729 177.584 -0.117 0.000 1.181 744 A CA 1.362 53.297 52.037 -0.171 0.000 0.627 744 A CB -0.809 18.067 19.000 -0.206 0.000 0.818 744 A HN 0.428 nan 8.150 nan 0.000 0.445 745 L N -0.385 120.779 121.223 -0.098 0.000 2.013 745 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 745 L C 2.388 179.198 176.870 -0.099 0.000 1.073 745 L CA 2.002 56.792 54.840 -0.083 0.000 0.753 745 L CB -0.271 41.748 42.059 -0.066 0.000 0.890 745 L HN 0.456 nan 8.230 nan 0.000 0.432 746 I N -0.690 119.807 120.570 -0.122 0.000 2.179 746 I HA -0.358 3.812 4.170 -0.000 0.000 0.242 746 I C 2.541 178.519 176.117 -0.232 0.000 1.088 746 I CA 1.762 62.948 61.300 -0.191 0.000 1.357 746 I CB -0.257 37.601 38.000 -0.238 0.000 1.051 746 I HN 0.326 nan 8.210 nan 0.000 0.409 747 M N 0.038 119.535 119.600 -0.172 0.000 2.213 747 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 747 M C 2.373 178.622 176.300 -0.084 0.000 1.062 747 M CA 1.719 56.951 55.300 -0.113 0.000 1.105 747 M CB -0.443 32.157 32.600 -0.000 0.000 1.385 747 M HN 0.322 nan 8.290 nan 0.000 0.417 748 A N -0.101 122.668 122.820 -0.085 0.000 2.067 748 A HA -0.046 4.273 4.320 -0.000 0.000 0.217 748 A C 1.931 179.487 177.584 -0.047 0.000 1.156 748 A CA 1.482 53.481 52.037 -0.063 0.000 0.683 748 A CB -0.411 18.549 19.000 -0.066 0.000 0.808 748 A HN 0.534 nan 8.150 nan 0.000 0.455 749 S N -1.226 114.439 115.700 -0.058 0.000 2.574 749 S HA 0.586 5.056 4.470 -0.000 0.000 0.242 749 S C 0.121 174.723 174.600 0.003 0.000 0.982 749 S CA -0.421 57.760 58.200 -0.032 0.000 0.977 749 S CB -0.322 62.851 63.200 -0.045 0.000 0.814 749 S HN 0.380 nan 8.310 nan 0.000 0.464 750 M N 1.739 121.342 119.600 0.006 0.000 2.327 750 M HA 0.447 4.927 4.480 -0.000 0.000 0.298 750 M C -1.744 174.577 176.300 0.034 0.000 1.065 750 M CA -0.409 54.940 55.300 0.081 0.000 0.916 750 M CB 2.215 34.862 32.600 0.078 0.000 1.630 750 M HN -0.087 nan 8.290 nan 0.000 0.442 751 D N 2.109 122.516 120.400 0.012 0.000 2.462 751 D HA 0.391 5.031 4.640 -0.000 0.000 0.245 751 D C -1.717 174.480 176.300 -0.171 0.000 1.122 751 D CA 0.114 54.081 54.000 -0.055 0.000 0.864 751 D CB 0.787 41.560 40.800 -0.044 0.000 1.098 751 D HN 0.633 nan 8.370 nan 0.000 0.541 752 H N 2.042 120.956 119.070 -0.259 0.000 2.954 752 H HA 0.370 4.926 4.556 -0.000 0.000 0.361 752 H C -2.020 173.187 175.328 -0.202 0.000 1.122 752 H CA -1.504 54.338 56.048 -0.344 0.000 1.217 752 H CB 2.170 31.635 29.762 -0.495 0.000 1.776 752 H HN 0.062 nan 8.280 nan 0.000 0.533 753 P HA -0.147 nan 4.420 nan 0.000 0.218 753 P C 0.089 177.144 177.300 -0.408 0.000 1.146 753 P CA 1.411 64.175 63.100 -0.560 0.000 0.813 753 P CB 0.249 31.402 31.700 -0.912 0.000 0.778 754 H N -2.037 117.209 119.070 0.292 0.000 2.512 754 H HA 0.366 4.921 4.556 -0.000 0.000 0.276 754 H C 0.228 175.736 175.328 0.301 0.000 1.126 754 H CA -0.197 56.054 56.048 0.338 0.000 1.060 754 H CB 0.260 30.202 29.762 0.300 0.000 1.646 754 H HN 0.162 nan 8.280 nan 0.000 0.571 755 L N 0.901 122.327 121.223 0.338 0.000 2.385 755 L HA 0.354 4.694 4.340 -0.000 0.000 0.273 755 L C 0.137 177.153 176.870 0.243 0.000 0.990 755 L CA -1.099 53.937 54.840 0.325 0.000 0.821 755 L CB 3.059 45.291 42.059 0.289 0.000 1.279 755 L HN -0.194 nan 8.230 nan 0.000 0.412 756 V N 3.407 123.490 119.914 0.281 0.000 2.585 756 V HA 0.133 4.253 4.120 -0.000 0.000 0.296 756 V C 0.489 176.695 176.094 0.187 0.000 1.035 756 V CA 0.146 62.559 62.300 0.188 0.000 1.084 756 V CB 0.885 32.791 31.823 0.139 0.000 0.953 756 V HN 0.656 nan 8.190 nan 0.000 0.483 757 R N 3.569 124.121 120.500 0.087 0.000 2.532 757 R HA 0.492 4.832 4.340 -0.000 0.000 0.295 757 R C -0.840 175.464 176.300 0.008 0.000 0.968 757 R CA -1.014 55.110 56.100 0.041 0.000 0.916 757 R CB 1.535 31.847 30.300 0.020 0.000 1.124 757 R HN 0.594 nan 8.270 nan 0.000 0.463 758 L N 4.584 125.794 121.223 -0.022 0.000 2.410 758 L HA 0.111 4.450 4.340 -0.000 0.000 0.273 758 L C 0.551 177.368 176.870 -0.088 0.000 1.152 758 L CA 0.499 55.299 54.840 -0.067 0.000 0.855 758 L CB 0.788 42.795 42.059 -0.087 0.000 1.129 758 L HN 0.769 nan 8.230 nan 0.000 0.463 759 L N 4.059 125.193 121.223 -0.147 0.000 2.189 759 L HA 0.417 4.757 4.340 -0.000 0.000 0.199 759 L C 1.096 177.773 176.870 -0.322 0.000 1.074 759 L CA 0.717 55.426 54.840 -0.218 0.000 0.783 759 L CB -0.232 41.639 42.059 -0.313 0.000 0.955 759 L HN 0.856 nan 8.230 nan 0.000 0.460 760 G N -1.328 107.245 108.800 -0.379 0.000 2.435 760 G HA2 0.328 4.288 3.960 -0.000 0.000 0.296 760 G HA3 0.328 4.288 3.960 -0.000 0.000 0.296 760 G C -2.046 172.708 174.900 -0.244 0.000 1.240 760 G CA -0.168 44.777 45.100 -0.259 0.000 0.872 760 G HN -0.246 nan 8.290 nan 0.000 0.480 761 V N -0.215 119.590 119.914 -0.181 0.000 2.487 761 V HA 0.601 4.721 4.120 -0.000 0.000 0.298 761 V C -0.386 175.644 176.094 -0.107 0.000 1.028 761 V CA -0.749 61.466 62.300 -0.142 0.000 0.860 761 V CB 0.774 32.528 31.823 -0.116 0.000 0.991 761 V HN 1.110 nan 8.190 nan 0.000 0.427 762 C N 6.574 125.822 119.300 -0.088 0.000 2.365 762 C HA 0.548 5.008 4.460 -0.000 0.000 0.351 762 C C 1.181 176.163 174.990 -0.013 0.000 1.240 762 C CA -0.500 58.489 59.018 -0.048 0.000 2.062 762 C CB 0.324 28.036 27.740 -0.047 0.000 2.387 762 C HN 0.958 nan 8.230 nan 0.000 0.537 763 L N 4.052 125.272 121.223 -0.004 0.000 2.693 763 L HA 0.261 4.601 4.340 -0.000 0.000 0.235 763 L C 0.878 177.755 176.870 0.013 0.000 1.127 763 L CA 0.323 55.169 54.840 0.010 0.000 0.914 763 L CB -0.215 41.849 42.059 0.007 0.000 1.193 763 L HN 0.687 nan 8.230 nan 0.000 0.502 764 S N 0.479 116.183 115.700 0.006 0.000 2.532 764 S HA 0.483 4.953 4.470 -0.000 0.000 0.299 764 S C -2.166 172.433 174.600 -0.003 0.000 1.105 764 S CA -1.229 56.973 58.200 0.003 0.000 1.018 764 S CB 1.767 64.969 63.200 0.002 0.000 1.021 764 S HN -0.139 nan 8.310 nan 0.000 0.483 765 P HA 0.219 nan 4.420 nan 0.000 0.255 765 P C -0.053 177.250 177.300 0.006 0.000 1.248 765 P CA 0.238 63.337 63.100 -0.001 0.000 0.807 765 P CB 0.061 31.757 31.700 -0.007 0.000 1.150 766 T N -0.655 113.908 114.554 0.014 0.000 2.865 766 T HA 0.463 4.812 4.350 -0.000 0.000 0.294 766 T C 0.058 174.791 174.700 0.056 0.000 1.119 766 T CA -0.719 61.399 62.100 0.030 0.000 1.007 766 T CB 1.190 70.074 68.868 0.026 0.000 1.225 766 T HN -0.208 nan 8.240 nan 0.000 0.515 767 I N 2.695 123.321 120.570 0.094 0.000 2.668 767 I HA 0.107 4.277 4.170 -0.000 0.000 0.285 767 I C 0.596 176.847 176.117 0.224 0.000 1.168 767 I CA 0.305 61.697 61.300 0.153 0.000 1.424 767 I CB 0.170 38.319 38.000 0.247 0.000 1.377 767 I HN 0.488 nan 8.210 nan 0.000 0.560 768 Q N 7.443 127.327 119.800 0.139 0.000 2.304 768 Q HA 0.557 4.897 4.340 -0.000 0.000 0.270 768 Q C -1.505 174.507 176.000 0.021 0.000 1.035 768 Q CA -0.892 54.999 55.803 0.148 0.000 0.781 768 Q CB 2.301 31.091 28.738 0.088 0.000 1.261 768 Q HN 0.552 nan 8.270 nan 0.000 0.444 769 L N 2.589 123.807 121.223 -0.008 0.000 2.265 769 L HA 0.490 4.830 4.340 -0.000 0.000 0.288 769 L C -0.482 176.339 176.870 -0.082 0.000 1.058 769 L CA -1.056 53.692 54.840 -0.154 0.000 0.809 769 L CB 1.392 43.245 42.059 -0.344 0.000 1.179 769 L HN 0.445 nan 8.230 nan 0.000 0.429 770 V N 2.443 122.272 119.914 -0.141 0.000 2.384 770 V HA 0.518 4.638 4.120 -0.000 0.000 0.287 770 V C 0.327 176.333 176.094 -0.146 0.000 1.020 770 V CA -0.397 61.812 62.300 -0.152 0.000 0.850 770 V CB 1.721 33.370 31.823 -0.289 0.000 0.987 770 V HN 0.921 nan 8.190 nan 0.000 0.436 771 T N 1.324 115.834 114.554 -0.072 0.000 2.916 771 T HA 0.580 4.929 4.350 -0.000 0.000 0.292 771 T C -0.497 174.200 174.700 -0.005 0.000 1.064 771 T CA -0.851 61.224 62.100 -0.042 0.000 1.011 771 T CB 1.708 70.569 68.868 -0.012 0.000 1.152 771 T HN 0.494 nan 8.240 nan 0.000 0.510 772 Q N 0.729 120.537 119.800 0.012 0.000 2.286 772 Q HA 0.275 4.615 4.340 -0.000 0.000 0.290 772 Q C -0.423 175.589 176.000 0.021 0.000 1.049 772 Q CA -0.455 55.369 55.803 0.034 0.000 0.923 772 Q CB 0.220 28.974 28.738 0.026 0.000 1.183 772 Q HN 0.635 nan 8.270 nan 0.000 0.383 773 L N 5.002 126.244 121.223 0.032 0.000 2.534 773 L HA 0.067 4.407 4.340 -0.000 0.000 0.271 773 L C -0.696 176.172 176.870 -0.003 0.000 1.178 773 L CA 0.841 55.693 54.840 0.020 0.000 0.907 773 L CB 0.406 42.483 42.059 0.029 0.000 1.164 773 L HN 0.707 nan 8.230 nan 0.000 0.482 774 M N 8.235 127.829 119.600 -0.010 0.000 2.261 774 M HA 0.250 4.729 4.480 -0.000 0.000 0.349 774 M C -1.553 174.738 176.300 -0.015 0.000 1.305 774 M CA -1.859 53.427 55.300 -0.023 0.000 1.240 774 M CB 0.561 33.140 32.600 -0.034 0.000 1.394 774 M HN 0.388 nan 8.290 nan 0.000 0.438 775 P HA -0.073 nan 4.420 nan 0.000 0.222 775 P C 0.520 177.721 177.300 -0.166 0.000 1.147 775 P CA 1.408 64.440 63.100 -0.113 0.000 0.790 775 P CB 0.145 31.738 31.700 -0.178 0.000 0.780 776 H N -1.755 117.332 119.070 0.027 0.000 2.529 776 H HA 0.366 4.921 4.556 -0.000 0.000 0.277 776 H C 1.364 176.750 175.328 0.096 0.000 1.004 776 H CA 0.488 56.594 56.048 0.095 0.000 1.167 776 H CB -0.182 29.622 29.762 0.069 0.000 1.445 776 H HN 0.080 nan 8.280 nan 0.000 0.554 777 G N 0.347 109.212 108.800 0.108 0.000 2.598 777 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.244 777 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.244 777 G C 0.317 175.231 174.900 0.024 0.000 1.302 777 G CA -0.523 44.616 45.100 0.066 0.000 0.903 777 G HN 0.683 nan 8.290 nan 0.000 0.575 778 C N -0.407 118.898 119.300 0.007 0.000 2.520 778 C HA 0.741 5.201 4.460 -0.000 0.000 0.376 778 C C 2.175 177.147 174.990 -0.030 0.000 1.268 778 C CA -0.179 58.812 59.018 -0.046 0.000 2.414 778 C CB 0.411 28.109 27.740 -0.071 0.000 2.521 778 C HN 0.938 nan 8.230 nan 0.000 0.618 779 L N 1.087 122.238 121.223 -0.120 0.000 2.093 779 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 779 L C 2.430 179.279 176.870 -0.037 0.000 1.085 779 L CA 1.298 56.028 54.840 -0.184 0.000 0.755 779 L CB -0.462 41.395 42.059 -0.336 0.000 0.904 779 L HN 0.960 nan 8.230 nan 0.000 0.435 780 L N 0.233 121.449 121.223 -0.011 0.000 1.989 780 L HA -0.274 4.066 4.340 -0.000 0.000 0.211 780 L C 2.251 179.184 176.870 0.105 0.000 1.071 780 L CA 1.961 56.832 54.840 0.052 0.000 0.749 780 L CB -0.467 41.611 42.059 0.032 0.000 0.890 780 L HN 0.212 nan 8.230 nan 0.000 0.431 781 E N -2.030 118.226 120.200 0.092 0.000 2.106 781 E HA -0.247 4.102 4.350 -0.000 0.000 0.192 781 E C 2.029 178.731 176.600 0.171 0.000 0.984 781 E CA 1.336 57.808 56.400 0.119 0.000 0.806 781 E CB -0.309 29.440 29.700 0.082 0.000 0.750 781 E HN 0.616 nan 8.360 nan 0.000 0.458 782 Y N 1.067 121.413 120.300 0.077 0.000 2.097 782 Y HA -0.289 4.260 4.550 -0.000 0.000 0.282 782 Y C 2.190 178.225 175.900 0.226 0.000 1.152 782 Y CA 1.827 60.020 58.100 0.155 0.000 1.136 782 Y CB -0.264 38.225 38.460 0.047 0.000 0.975 782 Y HN -0.045 nan 8.280 nan 0.000 0.498 783 V N -1.638 118.468 119.914 0.319 0.000 2.407 783 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 783 V C 2.171 178.415 176.094 0.249 0.000 1.055 783 V CA 2.415 64.925 62.300 0.349 0.000 1.049 783 V CB -1.423 30.616 31.823 0.360 0.000 0.662 783 V HN 0.486 nan 8.190 nan 0.000 0.455 784 H N 0.896 120.032 119.070 0.111 0.000 2.293 784 H HA -0.138 4.418 4.556 -0.000 0.000 0.300 784 H C 2.407 177.708 175.328 -0.045 0.000 1.082 784 H CA 2.370 58.451 56.048 0.055 0.000 1.308 784 H CB -0.168 29.618 29.762 0.041 0.000 1.375 784 H HN 0.589 nan 8.280 nan 0.000 0.495 785 E N -0.724 119.403 120.200 -0.121 0.000 2.110 785 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 785 E C 0.668 176.955 176.600 -0.521 0.000 0.988 785 E CA 1.322 57.505 56.400 -0.363 0.000 0.804 785 E CB 0.029 29.448 29.700 -0.470 0.000 0.745 785 E HN 0.726 nan 8.360 nan 0.000 0.458 786 H N -0.846 118.097 119.070 -0.212 0.000 2.487 786 H HA 0.115 4.670 4.556 -0.000 0.000 0.290 786 H C 1.283 176.543 175.328 -0.113 0.000 1.081 786 H CA -0.018 55.908 56.048 -0.204 0.000 1.116 786 H CB 0.503 30.048 29.762 -0.360 0.000 1.560 786 H HN 0.147 nan 8.280 nan 0.000 0.548 787 K N 0.163 120.520 120.400 -0.072 0.000 2.152 787 K HA -0.171 4.148 4.320 -0.000 0.000 0.206 787 K C 0.420 176.824 176.600 -0.327 0.000 1.048 787 K CA 1.800 57.976 56.287 -0.186 0.000 0.933 787 K CB 0.102 32.393 32.500 -0.349 0.000 0.721 787 K HN 0.163 nan 8.250 nan 0.000 0.447 788 D N 0.774 121.042 120.400 -0.220 0.000 2.269 788 D HA -0.061 4.579 4.640 -0.000 0.000 0.208 788 D C 1.004 177.243 176.300 -0.102 0.000 0.963 788 D CA 0.720 54.610 54.000 -0.184 0.000 0.864 788 D CB -0.021 40.697 40.800 -0.137 0.000 0.936 788 D HN 0.290 nan 8.370 nan 0.000 0.505 789 N N -0.145 118.530 118.700 -0.040 0.000 2.184 789 N HA 0.150 4.890 4.740 -0.000 0.000 0.206 789 N C -0.029 175.500 175.510 0.031 0.000 1.151 789 N CA -0.101 52.949 53.050 0.000 0.000 0.878 789 N CB 1.529 40.030 38.487 0.023 0.000 1.014 789 N HN 0.178 nan 8.380 nan 0.000 0.512 790 I N 1.084 121.697 120.570 0.072 0.000 2.325 790 I HA 0.234 4.404 4.170 -0.000 0.000 0.291 790 I C 1.095 177.275 176.117 0.105 0.000 1.019 790 I CA -0.460 60.919 61.300 0.130 0.000 1.302 790 I CB 1.265 39.449 38.000 0.305 0.000 1.401 790 I HN -0.091 nan 8.210 nan 0.000 0.485 791 G N 2.803 111.608 108.800 0.010 0.000 2.531 791 G HA2 0.274 4.234 3.960 -0.000 0.000 0.313 791 G HA3 0.274 4.234 3.960 -0.000 0.000 0.313 791 G C 0.892 175.765 174.900 -0.046 0.000 1.238 791 G CA -0.056 45.042 45.100 -0.003 0.000 0.994 791 G HN 0.636 nan 8.290 nan 0.000 0.493 792 S N -1.126 114.558 115.700 -0.027 0.000 2.402 792 S HA -0.193 4.277 4.470 -0.000 0.000 0.229 792 S C 2.074 176.619 174.600 -0.092 0.000 1.021 792 S CA 1.655 59.830 58.200 -0.040 0.000 0.974 792 S CB -0.353 62.853 63.200 0.009 0.000 0.800 792 S HN 0.550 nan 8.310 nan 0.000 0.484 793 Q N 1.605 121.347 119.800 -0.096 0.000 2.030 793 Q HA -0.017 4.323 4.340 -0.000 0.000 0.204 793 Q C 2.050 177.903 176.000 -0.245 0.000 0.986 793 Q CA 1.894 57.626 55.803 -0.119 0.000 0.843 793 Q CB -0.768 27.916 28.738 -0.089 0.000 0.904 793 Q HN 0.638 nan 8.270 nan 0.000 0.420 794 L N -0.410 120.593 121.223 -0.367 0.000 2.012 794 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 794 L C 2.435 178.665 176.870 -1.067 0.000 1.073 794 L CA 1.211 55.593 54.840 -0.764 0.000 0.748 794 L CB -0.499 41.059 42.059 -0.835 0.000 0.891 794 L HN 0.324 nan 8.230 nan 0.000 0.431 795 L N -0.695 120.106 121.223 -0.704 0.000 1.990 795 L HA -0.294 4.046 4.340 -0.000 0.000 0.213 795 L C 2.520 179.220 176.870 -0.283 0.000 1.072 795 L CA 1.490 56.062 54.840 -0.446 0.000 0.755 795 L CB -0.544 41.370 42.059 -0.242 0.000 0.889 795 L HN 0.258 nan 8.230 nan 0.000 0.432 796 L N -0.555 120.546 121.223 -0.204 0.000 2.046 796 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 796 L C 2.389 179.190 176.870 -0.116 0.000 1.077 796 L CA 1.034 55.811 54.840 -0.106 0.000 0.747 796 L CB -0.684 41.388 42.059 0.022 0.000 0.896 796 L HN 0.349 nan 8.230 nan 0.000 0.432 797 N N -0.595 118.003 118.700 -0.171 0.000 2.069 797 N HA -0.214 4.526 4.740 -0.000 0.000 0.191 797 N C 1.529 177.029 175.510 -0.016 0.000 1.031 797 N CA 1.307 54.286 53.050 -0.118 0.000 0.852 797 N CB -0.329 38.055 38.487 -0.172 0.000 1.018 797 N HN 0.332 nan 8.380 nan 0.000 0.423 798 W N 1.041 122.282 121.300 -0.098 0.000 2.363 798 W HA -0.060 4.600 4.660 0.000 0.000 0.296 798 W C 2.409 178.835 176.519 -0.156 0.000 1.212 798 W CA -0.130 57.144 57.345 -0.118 0.000 1.260 798 W CB -1.536 27.863 29.460 -0.101 0.000 1.131 798 W HN 0.100 nan 8.180 nan 0.000 0.530 799 C N -0.419 118.861 119.300 -0.032 0.000 2.413 799 C HA -0.153 4.307 4.460 -0.000 0.000 0.277 799 C C 2.836 177.812 174.990 -0.023 0.000 1.265 799 C CA 0.952 59.818 59.018 -0.253 0.000 1.752 799 C CB -1.371 25.794 27.740 -0.959 0.000 1.998 799 C HN 0.103 nan 8.230 nan 0.000 0.489 800 V N 0.301 120.218 119.914 0.006 0.000 2.323 800 V HA -0.232 3.888 4.120 -0.000 0.000 0.244 800 V C 2.460 178.560 176.094 0.011 0.000 1.041 800 V CA 1.857 64.204 62.300 0.078 0.000 1.025 800 V CB -0.771 31.090 31.823 0.063 0.000 0.656 800 V HN 0.602 nan 8.190 nan 0.000 0.451 801 Q N -0.446 119.300 119.800 -0.090 0.000 2.079 801 Q HA -0.129 4.211 4.340 -0.000 0.000 0.200 801 Q C 2.255 178.133 176.000 -0.204 0.000 0.974 801 Q CA 1.725 57.295 55.803 -0.388 0.000 0.840 801 Q CB -0.235 28.199 28.738 -0.507 0.000 0.898 801 Q HN 0.571 nan 8.270 nan 0.000 0.430 802 I N 0.797 121.363 120.570 -0.006 0.000 2.226 802 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 802 I C 2.442 178.640 176.117 0.135 0.000 1.100 802 I CA 1.013 62.371 61.300 0.096 0.000 1.374 802 I CB -0.420 37.665 38.000 0.141 0.000 1.057 802 I HN 0.164 nan 8.210 nan 0.000 0.413 803 A N 0.840 123.785 122.820 0.207 0.000 1.902 803 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 803 A C 2.329 179.911 177.584 -0.003 0.000 1.181 803 A CA 1.677 53.754 52.037 0.068 0.000 0.623 803 A CB -0.468 18.605 19.000 0.122 0.000 0.818 803 A HN 0.321 nan 8.150 nan 0.000 0.443 804 K N -0.812 119.624 120.400 0.060 0.000 2.097 804 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 804 K C 2.115 178.758 176.600 0.072 0.000 1.049 804 K CA 1.082 57.444 56.287 0.124 0.000 0.933 804 K CB -0.455 32.181 32.500 0.228 0.000 0.717 804 K HN 0.483 nan 8.250 nan 0.000 0.442 805 G N 1.163 110.004 108.800 0.068 0.000 2.418 805 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 805 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 805 G C 1.444 176.249 174.900 -0.158 0.000 1.158 805 G CA 0.636 45.702 45.100 -0.057 0.000 0.771 805 G HN 0.067 nan 8.290 nan 0.000 0.545 806 M N -0.126 119.304 119.600 -0.284 0.000 2.175 806 M HA 0.193 4.673 4.480 -0.000 0.000 0.264 806 M C 2.591 178.628 176.300 -0.438 0.000 1.063 806 M CA 0.780 55.717 55.300 -0.606 0.000 1.119 806 M CB -1.031 30.585 32.600 -1.640 0.000 1.377 806 M HN 0.236 nan 8.290 nan 0.000 0.415 807 M N -1.253 118.207 119.600 -0.233 0.000 2.082 807 M HA -0.290 4.190 4.480 -0.000 0.000 0.258 807 M C 2.272 178.540 176.300 -0.054 0.000 1.069 807 M CA 2.007 57.283 55.300 -0.040 0.000 1.102 807 M CB -0.520 32.107 32.600 0.046 0.000 1.336 807 M HN 0.215 nan 8.290 nan 0.000 0.404 808 Y N 0.497 120.665 120.300 -0.221 0.000 2.220 808 Y HA -0.148 4.402 4.550 -0.000 0.000 0.291 808 Y C 1.832 177.632 175.900 -0.167 0.000 1.129 808 Y CA 1.410 59.377 58.100 -0.221 0.000 1.161 808 Y CB -0.206 37.980 38.460 -0.457 0.000 0.997 808 Y HN 0.105 nan 8.280 nan 0.000 0.522 809 L N 0.178 121.312 121.223 -0.148 0.000 2.012 809 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 809 L C 2.525 179.312 176.870 -0.138 0.000 1.073 809 L CA 2.192 56.956 54.840 -0.126 0.000 0.748 809 L CB -0.691 41.376 42.059 0.013 0.000 0.891 809 L HN 0.321 nan 8.230 nan 0.000 0.431 810 E N 0.496 120.580 120.200 -0.193 0.000 2.058 810 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 810 E C 1.979 178.374 176.600 -0.341 0.000 0.997 810 E CA 1.629 57.742 56.400 -0.478 0.000 0.801 810 E CB 0.002 29.448 29.700 -0.424 0.000 0.746 810 E HN 0.438 nan 8.360 nan 0.000 0.450 811 E N -0.358 119.689 120.200 -0.255 0.000 2.130 811 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 811 E C 1.967 178.418 176.600 -0.248 0.000 0.998 811 E CA 0.809 57.075 56.400 -0.222 0.000 0.806 811 E CB 0.075 29.649 29.700 -0.210 0.000 0.738 811 E HN 0.103 nan 8.360 nan 0.000 0.459 812 R N 0.224 120.519 120.500 -0.341 0.000 2.313 812 R HA 0.112 4.452 4.340 -0.000 0.000 0.199 812 R C 0.174 176.407 176.300 -0.111 0.000 0.958 812 R CA 0.135 56.067 56.100 -0.281 0.000 1.047 812 R CB -0.023 30.031 30.300 -0.411 0.000 0.955 812 R HN 0.174 nan 8.270 nan 0.000 0.481 813 R N -0.236 120.252 120.500 -0.021 0.000 3.656 813 R HA -0.165 4.174 4.340 -0.000 0.000 0.297 813 R C -0.614 175.779 176.300 0.154 0.000 1.166 813 R CA 0.508 56.696 56.100 0.146 0.000 0.799 813 R CB -2.536 27.811 30.300 0.078 0.000 1.285 813 R HN 0.155 nan 8.270 nan 0.000 0.477 814 L N 0.985 122.309 121.223 0.168 0.000 2.296 814 L HA 0.389 4.729 4.340 -0.000 0.000 0.286 814 L C 0.391 177.357 176.870 0.160 0.000 1.023 814 L CA -0.793 54.094 54.840 0.080 0.000 0.812 814 L CB 2.052 44.099 42.059 -0.019 0.000 1.223 814 L HN -0.177 nan 8.230 nan 0.000 0.421 815 V N 3.764 123.681 119.914 0.003 0.000 2.348 815 V HA 0.068 4.188 4.120 -0.000 0.000 0.270 815 V C 1.124 177.263 176.094 0.076 0.000 1.037 815 V CA -0.388 61.928 62.300 0.028 0.000 0.872 815 V CB 0.808 32.590 31.823 -0.068 0.000 1.002 815 V HN 0.770 nan 8.190 nan 0.000 0.464 816 H N 5.474 124.610 119.070 0.110 0.000 2.290 816 H HA -0.132 4.423 4.556 -0.000 0.000 0.298 816 H C 1.691 177.041 175.328 0.037 0.000 1.087 816 H CA 2.407 58.525 56.048 0.116 0.000 1.291 816 H CB 0.347 30.201 29.762 0.154 0.000 1.369 816 H HN 0.735 nan 8.280 nan 0.000 0.492 817 R N -1.055 119.620 120.500 0.290 0.000 3.884 817 R HA -0.184 4.156 4.340 -0.000 0.000 0.464 817 R C -0.244 176.204 176.300 0.247 0.000 0.963 817 R CA 1.290 57.505 56.100 0.192 0.000 1.408 817 R CB -1.359 28.808 30.300 -0.222 0.000 2.054 817 R HN 0.336 nan 8.270 nan 0.000 0.522 818 D N 0.069 120.714 120.400 0.409 0.000 3.007 818 D HA 0.140 4.780 4.640 -0.000 0.000 0.363 818 D C -1.098 175.269 176.300 0.112 0.000 1.474 818 D CA -0.438 53.706 54.000 0.240 0.000 0.767 818 D CB 0.348 41.220 40.800 0.119 0.000 1.227 818 D HN 0.049 nan 8.370 nan 0.000 0.471 819 L N 1.544 122.758 121.223 -0.016 0.000 2.367 819 L HA 0.699 5.039 4.340 -0.000 0.000 0.275 819 L C -0.536 176.289 176.870 -0.075 0.000 1.129 819 L CA 0.235 54.926 54.840 -0.248 0.000 0.839 819 L CB 0.655 42.628 42.059 -0.144 0.000 1.133 819 L HN 0.201 nan 8.230 nan 0.000 0.453 820 A N 3.754 126.472 122.820 -0.171 0.000 2.583 820 A HA 0.661 4.981 4.320 -0.000 0.000 0.292 820 A C 0.339 177.838 177.584 -0.141 0.000 1.045 820 A CA -0.153 51.756 52.037 -0.213 0.000 0.672 820 A CB 0.192 18.720 19.000 -0.787 0.000 1.283 820 A HN 1.117 nan 8.150 nan 0.000 0.419 821 A N 0.620 123.426 122.820 -0.024 0.000 2.019 821 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 821 A C 1.903 179.427 177.584 -0.100 0.000 1.164 821 A CA 1.907 53.924 52.037 -0.034 0.000 0.644 821 A CB -0.563 18.470 19.000 0.055 0.000 0.805 821 A HN 1.140 nan 8.150 nan 0.000 0.449 822 R N -0.846 119.565 120.500 -0.148 0.000 2.237 822 R HA -0.012 4.327 4.340 -0.000 0.000 0.219 822 R C 0.066 176.247 176.300 -0.198 0.000 1.080 822 R CA 1.480 57.475 56.100 -0.174 0.000 0.995 822 R CB -0.340 29.825 30.300 -0.225 0.000 0.875 822 R HN 0.307 nan 8.270 nan 0.000 0.462 823 N N 0.714 119.291 118.700 -0.206 0.000 2.273 823 N HA 0.146 4.886 4.740 -0.000 0.000 0.231 823 N C -1.173 174.231 175.510 -0.177 0.000 1.134 823 N CA -0.009 52.921 53.050 -0.199 0.000 0.856 823 N CB 1.511 39.884 38.487 -0.190 0.000 1.068 823 N HN -0.035 nan 8.380 nan 0.000 0.510 824 V N 1.620 121.439 119.914 -0.158 0.000 2.448 824 V HA 0.459 4.579 4.120 -0.000 0.000 0.295 824 V C 0.161 176.164 176.094 -0.152 0.000 1.025 824 V CA -0.761 61.453 62.300 -0.144 0.000 0.859 824 V CB 2.309 34.039 31.823 -0.154 0.000 0.988 824 V HN -0.013 nan 8.190 nan 0.000 0.431 825 L N 4.247 125.393 121.223 -0.128 0.000 2.344 825 L HA 0.662 5.002 4.340 -0.000 0.000 0.272 825 L C -0.577 176.198 176.870 -0.158 0.000 1.035 825 L CA -0.983 53.785 54.840 -0.121 0.000 0.807 825 L CB 2.093 44.103 42.059 -0.081 0.000 1.237 825 L HN 0.350 nan 8.230 nan 0.000 0.442 826 V N 2.059 121.873 119.914 -0.167 0.000 2.347 826 V HA 0.169 4.288 4.120 -0.000 0.000 0.280 826 V C 0.773 176.810 176.094 -0.094 0.000 1.021 826 V CA -0.482 61.678 62.300 -0.234 0.000 0.847 826 V CB 1.221 32.763 31.823 -0.468 0.000 0.990 826 V HN 0.776 nan 8.190 nan 0.000 0.444 827 K N 3.355 123.687 120.400 -0.114 0.000 2.067 827 K HA 0.073 4.393 4.320 -0.000 0.000 0.203 827 K C 0.707 177.338 176.600 0.053 0.000 1.048 827 K CA 1.229 57.464 56.287 -0.086 0.000 0.954 827 K CB 0.349 32.661 32.500 -0.313 0.000 0.737 827 K HN 0.827 nan 8.250 nan 0.000 0.444 828 S N -1.699 114.003 115.700 0.004 0.000 2.588 828 S HA 0.303 4.773 4.470 -0.000 0.000 0.269 828 S C -2.567 171.967 174.600 -0.110 0.000 1.157 828 S CA -1.298 56.903 58.200 0.002 0.000 0.824 828 S CB 1.673 64.924 63.200 0.085 0.000 1.126 828 S HN -0.166 nan 8.310 nan 0.000 0.464 829 P HA -0.143 nan 4.420 nan 0.000 0.218 829 P C 0.563 177.990 177.300 0.212 0.000 1.154 829 P CA 1.737 64.803 63.100 -0.055 0.000 0.872 829 P CB -0.088 31.635 31.700 0.038 0.000 0.790 830 N N -1.882 116.925 118.700 0.178 0.000 2.380 830 N HA 0.023 4.763 4.740 -0.000 0.000 0.255 830 N C -0.878 174.799 175.510 0.278 0.000 1.158 830 N CA -0.191 52.993 53.050 0.224 0.000 0.878 830 N CB -0.526 38.018 38.487 0.096 0.000 1.138 830 N HN 0.171 nan 8.380 nan 0.000 0.509 831 H N -0.692 118.469 119.070 0.152 0.000 3.277 831 H HA 0.378 4.934 4.556 -0.000 0.000 0.329 831 H C -1.276 174.103 175.328 0.084 0.000 1.034 831 H CA -0.905 55.235 56.048 0.154 0.000 1.530 831 H CB 0.771 30.594 29.762 0.102 0.000 1.837 831 H HN -0.029 nan 8.280 nan 0.000 0.493 832 V N 1.943 122.104 119.914 0.410 0.000 2.919 832 V HA 0.686 4.806 4.120 -0.000 0.000 0.316 832 V C -0.894 175.375 176.094 0.291 0.000 1.077 832 V CA -0.871 61.511 62.300 0.137 0.000 0.977 832 V CB 2.184 33.920 31.823 -0.145 0.000 1.039 832 V HN 0.672 nan 8.190 nan 0.000 0.441 833 K N 3.048 123.516 120.400 0.113 0.000 2.468 833 K HA 0.637 4.957 4.320 -0.000 0.000 0.252 833 K C -1.270 175.372 176.600 0.070 0.000 0.932 833 K CA -0.676 55.705 56.287 0.157 0.000 0.794 833 K CB 2.706 35.268 32.500 0.103 0.000 1.241 833 K HN 0.700 nan 8.250 nan 0.000 0.428 834 I N 1.214 121.854 120.570 0.116 0.000 2.575 834 I HA 0.168 4.338 4.170 -0.000 0.000 0.285 834 I C 0.760 176.846 176.117 -0.051 0.000 1.085 834 I CA 0.220 61.535 61.300 0.026 0.000 1.403 834 I CB 1.301 39.347 38.000 0.078 0.000 1.409 834 I HN 0.621 nan 8.210 nan 0.000 0.557 835 T N 1.935 116.304 114.554 -0.309 0.000 2.618 835 T HA 0.225 4.575 4.350 -0.000 0.000 0.286 835 T C -1.301 172.918 174.700 -0.802 0.000 1.027 835 T CA -0.371 61.395 62.100 -0.556 0.000 1.063 835 T CB 0.951 69.685 68.868 -0.223 0.000 1.440 835 T HN 0.744 nan 8.240 nan 0.000 0.505 836 D N 0.836 120.874 120.400 -0.604 0.000 2.956 836 D HA -0.126 4.514 4.640 -0.000 0.000 0.240 836 D C -0.463 175.502 176.300 -0.559 0.000 1.141 836 D CA 0.455 54.215 54.000 -0.401 0.000 0.820 836 D CB -1.016 39.636 40.800 -0.247 0.000 0.988 836 D HN 0.427 nan 8.370 nan 0.000 0.417 837 F N -0.337 119.505 119.950 -0.180 0.000 2.664 837 F HA 0.243 4.770 4.527 -0.000 0.000 0.301 837 F C 2.349 178.016 175.800 -0.223 0.000 1.126 837 F CA 0.153 57.970 58.000 -0.305 0.000 1.373 837 F CB 0.265 39.142 39.000 -0.204 0.000 1.042 837 F HN 0.264 nan 8.300 nan 0.000 0.535 838 G N 0.523 109.296 108.800 -0.045 0.000 2.475 838 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.220 838 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.220 838 G C 1.437 176.300 174.900 -0.062 0.000 1.125 838 G CA 0.849 45.944 45.100 -0.010 0.000 0.755 838 G HN 0.438 nan 8.290 nan 0.000 0.565 839 L N 0.458 121.602 121.223 -0.131 0.000 2.640 839 L HA 0.435 4.775 4.340 -0.000 0.000 0.230 839 L C 1.472 178.200 176.870 -0.238 0.000 1.123 839 L CA -0.404 54.334 54.840 -0.169 0.000 0.900 839 L CB 0.298 42.260 42.059 -0.161 0.000 1.146 839 L HN 0.169 nan 8.230 nan 0.000 0.484 840 A N 1.092 123.788 122.820 -0.208 0.000 2.477 840 A HA 0.500 4.820 4.320 -0.000 0.000 0.246 840 A C 0.027 177.465 177.584 -0.244 0.000 1.078 840 A CA 0.077 51.998 52.037 -0.194 0.000 0.770 840 A CB 0.179 19.126 19.000 -0.087 0.000 1.011 840 A HN 0.164 nan 8.150 nan 0.000 0.494 841 R N 1.663 121.977 120.500 -0.309 0.000 2.686 841 R HA 0.406 4.745 4.340 -0.000 0.000 0.286 841 R C -1.276 174.897 176.300 -0.212 0.000 0.969 841 R CA -0.736 55.132 56.100 -0.386 0.000 0.898 841 R CB 1.692 31.427 30.300 -0.942 0.000 1.183 841 R HN 0.730 nan 8.270 nan 0.000 0.456 842 L N 4.196 125.338 121.223 -0.134 0.000 2.260 842 L HA 0.378 4.718 4.340 -0.000 0.000 0.289 842 L C -0.336 176.528 176.870 -0.010 0.000 1.057 842 L CA -0.617 54.188 54.840 -0.059 0.000 0.811 842 L CB 0.677 42.708 42.059 -0.047 0.000 1.184 842 L HN 0.420 nan 8.230 nan 0.000 0.429 843 L N 5.231 126.461 121.223 0.012 0.000 2.380 843 L HA 0.239 4.579 4.340 -0.000 0.000 0.273 843 L C 0.242 177.138 176.870 0.043 0.000 1.138 843 L CA -0.045 54.823 54.840 0.047 0.000 0.832 843 L CB 0.570 42.660 42.059 0.053 0.000 1.124 843 L HN 0.565 nan 8.230 nan 0.000 0.454 844 E N 1.664 121.892 120.200 0.047 0.000 2.227 844 E HA 0.393 4.743 4.350 -0.000 0.000 0.268 844 E C 0.518 177.137 176.600 0.032 0.000 0.907 844 E CA -0.041 56.379 56.400 0.033 0.000 0.786 844 E CB 2.078 31.797 29.700 0.031 0.000 1.191 844 E HN 0.750 nan 8.360 nan 0.000 0.411 845 G N 3.663 112.477 108.800 0.024 0.000 2.702 845 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.342 845 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.342 845 G C 0.674 175.589 174.900 0.025 0.000 1.258 845 G CA 1.051 46.164 45.100 0.021 0.000 0.990 845 G HN 0.654 nan 8.290 nan 0.000 0.548 846 D N 1.789 122.203 120.400 0.023 0.000 2.194 846 D HA 0.092 4.732 4.640 -0.000 0.000 0.204 846 D C 1.338 177.656 176.300 0.031 0.000 0.964 846 D CA 0.862 54.876 54.000 0.024 0.000 0.846 846 D CB -0.264 40.546 40.800 0.017 0.000 0.962 846 D HN 0.693 nan 8.370 nan 0.000 0.490 847 E N 0.607 120.828 120.200 0.034 0.000 2.653 847 E HA -0.093 4.257 4.350 -0.000 0.000 0.264 847 E C 0.714 177.345 176.600 0.051 0.000 0.949 847 E CA 0.640 57.065 56.400 0.042 0.000 0.953 847 E CB 0.680 30.411 29.700 0.052 0.000 0.925 847 E HN 0.040 nan 8.360 nan 0.000 0.475 848 K N 1.580 122.009 120.400 0.049 0.000 2.380 848 K HA 0.046 4.366 4.320 -0.000 0.000 0.198 848 K C 0.062 176.696 176.600 0.057 0.000 1.070 848 K CA 0.137 56.458 56.287 0.056 0.000 1.040 848 K CB 0.585 33.114 32.500 0.048 0.000 0.903 848 K HN 0.539 nan 8.250 nan 0.000 0.549 849 E N -0.688 119.552 120.200 0.067 0.000 2.392 849 E HA 0.206 4.556 4.350 -0.000 0.000 0.269 849 E C -1.476 175.226 176.600 0.169 0.000 0.924 849 E CA -1.032 55.429 56.400 0.102 0.000 0.784 849 E CB 1.380 31.122 29.700 0.070 0.000 1.292 849 E HN -0.099 nan 8.360 nan 0.000 0.447 850 Y N 1.067 121.430 120.300 0.104 0.000 2.509 850 Y HA 0.399 4.949 4.550 -0.000 0.000 0.341 850 Y C -0.042 175.977 175.900 0.198 0.000 1.038 850 Y CA -0.455 57.717 58.100 0.120 0.000 1.089 850 Y CB 1.817 40.330 38.460 0.088 0.000 1.241 850 Y HN 0.557 nan 8.280 nan 0.000 0.468 851 N N 3.017 121.326 118.700 -0.652 0.000 2.724 851 N HA 0.215 4.955 4.740 -0.000 0.000 0.226 851 N C 0.357 175.674 175.510 -0.321 0.000 1.030 851 N CA 0.888 53.746 53.050 -0.321 0.000 1.038 851 N CB -0.802 37.550 38.487 -0.225 0.000 1.475 851 N HN 0.803 nan 8.380 nan 0.000 0.472 856 K N 1.812 122.220 120.400 0.013 0.000 2.961 856 K HA 0.228 4.548 4.320 -0.000 0.000 0.187 856 K C 0.737 177.357 176.600 0.033 0.000 1.110 856 K CA -0.636 55.671 56.287 0.032 0.000 0.968 856 K CB 0.720 33.237 32.500 0.029 0.000 1.287 856 K HN 0.571 nan 8.250 nan 0.000 0.578 857 M N 0.775 120.405 119.600 0.050 0.000 2.245 857 M HA 0.262 4.742 4.480 -0.000 0.000 0.344 857 M C -2.362 174.002 176.300 0.106 0.000 1.170 857 M CA -1.820 53.519 55.300 0.066 0.000 1.135 857 M CB -0.782 31.887 32.600 0.116 0.000 1.574 857 M HN 0.004 nan 8.290 nan 0.000 0.452 858 P HA 0.061 nan 4.420 nan 0.000 0.265 858 P C 0.867 178.345 177.300 0.296 0.000 1.193 858 P CA -0.241 62.979 63.100 0.200 0.000 0.765 858 P CB 0.951 32.779 31.700 0.214 0.000 0.823 859 I N 2.556 123.251 120.570 0.208 0.000 2.493 859 I HA -0.154 4.016 4.170 -0.000 0.000 0.254 859 I C 1.586 177.763 176.117 0.100 0.000 1.160 859 I CA 1.256 62.620 61.300 0.108 0.000 1.445 859 I CB -0.177 37.835 38.000 0.020 0.000 1.086 859 I HN 0.405 nan 8.210 nan 0.000 0.433 860 K N -0.590 119.928 120.400 0.198 0.000 2.504 860 K HA -0.130 4.190 4.320 -0.000 0.000 0.195 860 K C 1.218 177.809 176.600 -0.016 0.000 1.036 860 K CA 0.665 56.970 56.287 0.029 0.000 0.984 860 K CB 0.108 32.542 32.500 -0.110 0.000 0.788 860 K HN 0.472 nan 8.250 nan 0.000 0.488 861 W N 0.199 121.582 121.300 0.139 0.000 2.870 861 W HA 0.271 4.931 4.660 -0.000 0.000 0.358 861 W C 0.088 176.695 176.519 0.148 0.000 1.043 861 W CA -0.501 56.963 57.345 0.200 0.000 1.692 861 W CB 0.342 29.906 29.460 0.172 0.000 1.100 861 W HN -0.048 nan 8.180 nan 0.000 0.557 862 M N 0.818 120.509 119.600 0.153 0.000 2.211 862 M HA 0.367 4.847 4.480 -0.000 0.000 0.356 862 M C 0.707 176.589 176.300 -0.696 0.000 1.216 862 M CA -0.126 55.108 55.300 -0.110 0.000 1.134 862 M CB 1.204 33.748 32.600 -0.093 0.000 1.564 862 M HN -0.237 nan 8.290 nan 0.000 0.463 863 A N 2.314 124.616 122.820 -0.863 0.000 2.425 863 A HA 0.129 4.449 4.320 -0.000 0.000 0.242 863 A C 0.869 177.748 177.584 -1.176 0.000 1.077 863 A CA -0.484 50.628 52.037 -1.542 0.000 0.781 863 A CB 0.235 18.875 19.000 -0.600 0.000 1.020 863 A HN 0.956 nan 8.150 nan 0.000 0.494 864 L N 0.838 121.263 121.223 -1.330 0.000 2.079 864 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 864 L C 2.606 179.144 176.870 -0.553 0.000 1.081 864 L CA 2.732 57.105 54.840 -0.779 0.000 0.752 864 L CB -0.661 41.130 42.059 -0.447 0.000 0.896 864 L HN 0.900 nan 8.230 nan 0.000 0.433 865 E N -1.417 118.592 120.200 -0.319 0.000 2.204 865 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 865 E C 2.102 178.584 176.600 -0.197 0.000 0.989 865 E CA 1.550 57.916 56.400 -0.057 0.000 0.824 865 E CB -1.160 28.590 29.700 0.083 0.000 0.756 865 E HN 0.578 nan 8.360 nan 0.000 0.477 866 C N 0.992 120.027 119.300 -0.442 0.000 2.466 866 C HA 0.069 4.529 4.460 -0.000 0.000 0.278 866 C C 2.849 177.597 174.990 -0.403 0.000 1.288 866 C CA 0.270 58.902 59.018 -0.643 0.000 1.722 866 C CB -0.947 26.248 27.740 -0.910 0.000 2.017 866 C HN 0.361 nan 8.230 nan 0.000 0.488 867 I N 0.328 120.658 120.570 -0.400 0.000 2.226 867 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 867 I C 2.388 178.348 176.117 -0.262 0.000 1.100 867 I CA 1.845 62.950 61.300 -0.324 0.000 1.374 867 I CB -0.606 37.138 38.000 -0.425 0.000 1.057 867 I HN 0.512 nan 8.210 nan 0.000 0.413 868 H N -1.608 117.225 119.070 -0.395 0.000 2.415 868 H HA -0.015 4.541 4.556 -0.000 0.000 0.297 868 H C 0.872 175.820 175.328 -0.632 0.000 1.048 868 H CA 1.078 56.746 56.048 -0.633 0.000 1.365 868 H CB 0.370 29.487 29.762 -1.074 0.000 1.421 868 H HN 0.329 nan 8.280 nan 0.000 0.533 869 Y N -1.447 118.853 120.300 -0.001 0.000 2.610 869 Y HA 0.277 4.827 4.550 -0.000 0.000 0.254 869 Y C 0.293 176.158 175.900 -0.058 0.000 1.110 869 Y CA -0.592 57.491 58.100 -0.028 0.000 1.238 869 Y CB 0.991 39.432 38.460 -0.030 0.000 1.322 869 Y HN -0.181 nan 8.280 nan 0.000 0.547 870 R N 1.419 121.923 120.500 0.006 0.000 3.333 870 R HA -0.213 4.127 4.340 -0.000 0.000 0.256 870 R C -0.530 175.776 176.300 0.011 0.000 1.010 870 R CA 0.486 56.598 56.100 0.019 0.000 0.680 870 R CB -1.561 28.820 30.300 0.136 0.000 1.102 870 R HN 0.433 nan 8.270 nan 0.000 0.440 871 K N 0.865 121.146 120.400 -0.197 0.000 2.478 871 K HA 0.323 4.642 4.320 -0.000 0.000 0.236 871 K C -0.764 175.726 176.600 -0.183 0.000 1.021 871 K CA -0.231 56.012 56.287 -0.073 0.000 1.010 871 K CB 0.411 32.901 32.500 -0.016 0.000 1.331 871 K HN -0.091 nan 8.250 nan 0.000 0.470 872 F N 1.805 121.822 119.950 0.112 0.000 2.410 872 F HA 0.335 4.862 4.527 -0.000 0.000 0.349 872 F C 0.939 176.784 175.800 0.075 0.000 1.117 872 F CA -0.213 57.855 58.000 0.113 0.000 1.104 872 F CB 1.724 40.823 39.000 0.165 0.000 1.122 872 F HN 0.359 nan 8.300 nan 0.000 0.483 873 T N -1.997 112.669 114.554 0.187 0.000 2.812 873 T HA 0.290 4.640 4.350 -0.000 0.000 0.294 873 T C 0.733 175.485 174.700 0.087 0.000 1.159 873 T CA -0.766 61.372 62.100 0.065 0.000 1.008 873 T CB 1.239 70.152 68.868 0.075 0.000 1.289 873 T HN 0.547 nan 8.240 nan 0.000 0.514 874 H N 0.225 119.419 119.070 0.206 0.000 2.422 874 H HA -0.077 4.479 4.556 -0.000 0.000 0.298 874 H C 2.042 177.487 175.328 0.195 0.000 1.098 874 H CA 1.727 57.934 56.048 0.265 0.000 1.315 874 H CB -0.015 29.891 29.762 0.239 0.000 1.382 874 H HN 0.485 nan 8.280 nan 0.000 0.523 875 Q N 0.569 120.497 119.800 0.214 0.000 2.170 875 Q HA -0.078 4.262 4.340 -0.000 0.000 0.203 875 Q C 2.460 178.562 176.000 0.170 0.000 0.976 875 Q CA 1.306 57.178 55.803 0.116 0.000 0.858 875 Q CB -0.285 28.506 28.738 0.089 0.000 0.907 875 Q HN 0.585 nan 8.270 nan 0.000 0.433 876 S N 0.364 116.180 115.700 0.193 0.000 2.414 876 S HA -0.084 4.386 4.470 -0.000 0.000 0.227 876 S C 1.363 176.167 174.600 0.340 0.000 1.022 876 S CA 0.823 59.151 58.200 0.213 0.000 0.958 876 S CB -0.070 63.177 63.200 0.079 0.000 0.797 876 S HN 0.132 nan 8.310 nan 0.000 0.493 877 D N 1.805 122.440 120.400 0.392 0.000 2.182 877 D HA -0.036 4.604 4.640 -0.000 0.000 0.201 877 D C 2.002 178.671 176.300 0.614 0.000 0.986 877 D CA 0.721 55.039 54.000 0.530 0.000 0.847 877 D CB -0.487 40.693 40.800 0.633 0.000 0.942 877 D HN 0.297 nan 8.370 nan 0.000 0.467 878 V N 0.712 120.815 119.914 0.315 0.000 2.343 878 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 878 V C 2.147 178.467 176.094 0.377 0.000 1.051 878 V CA 1.318 63.642 62.300 0.041 0.000 1.036 878 V CB -0.433 31.198 31.823 -0.319 0.000 0.654 878 V HN 0.396 nan 8.190 nan 0.000 0.451 879 W N 1.172 122.622 121.300 0.251 0.000 2.355 879 W HA -0.194 4.466 4.660 -0.000 0.000 0.309 879 W C 2.577 179.387 176.519 0.486 0.000 1.206 879 W CA 2.087 59.667 57.345 0.391 0.000 1.284 879 W CB -0.802 28.852 29.460 0.324 0.000 1.145 879 W HN 0.315 nan 8.180 nan 0.000 0.502 880 S N 0.087 116.278 115.700 0.819 0.000 2.374 880 S HA -0.304 4.166 4.470 -0.000 0.000 0.227 880 S C 1.562 176.532 174.600 0.618 0.000 1.037 880 S CA 1.887 60.505 58.200 0.697 0.000 1.024 880 S CB -1.230 62.291 63.200 0.535 0.000 0.861 880 S HN 0.446 nan 8.310 nan 0.000 0.456 881 Y N 2.312 122.892 120.300 0.466 0.000 2.128 881 Y HA -0.165 4.385 4.550 -0.000 0.000 0.284 881 Y C 2.412 178.511 175.900 0.332 0.000 1.154 881 Y CA 1.481 59.815 58.100 0.389 0.000 1.149 881 Y CB -0.997 37.760 38.460 0.495 0.000 0.976 881 Y HN 0.225 nan 8.280 nan 0.000 0.505 882 G N -0.416 108.647 108.800 0.437 0.000 2.446 882 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 882 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 882 G C 1.660 176.859 174.900 0.499 0.000 1.168 882 G CA 1.688 46.921 45.100 0.221 0.000 0.771 882 G HN 0.381 nan 8.290 nan 0.000 0.551 883 V N 0.845 121.144 119.914 0.642 0.000 2.343 883 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 883 V C 3.107 179.438 176.094 0.394 0.000 1.051 883 V CA 2.282 64.816 62.300 0.389 0.000 1.036 883 V CB -1.045 30.815 31.823 0.060 0.000 0.654 883 V HN 0.382 nan 8.190 nan 0.000 0.451 884 T N 1.749 116.533 114.554 0.382 0.000 2.622 884 T HA -0.212 4.138 4.350 -0.000 0.000 0.266 884 T C 1.861 176.629 174.700 0.112 0.000 1.047 884 T CA 2.350 64.612 62.100 0.271 0.000 1.159 884 T CB -0.440 68.504 68.868 0.126 0.000 0.863 884 T HN 0.691 nan 8.240 nan 0.000 0.422 885 I N -1.517 119.007 120.570 -0.077 0.000 2.361 885 I HA -0.080 4.090 4.170 -0.000 0.000 0.251 885 I C 2.407 178.550 176.117 0.043 0.000 1.133 885 I CA 1.226 62.450 61.300 -0.126 0.000 1.413 885 I CB -0.623 37.172 38.000 -0.342 0.000 1.073 885 I HN 0.285 nan 8.210 nan 0.000 0.424 886 W N 2.585 123.902 121.300 0.029 0.000 2.338 886 W HA -0.183 4.477 4.660 0.000 0.000 0.304 886 W C 2.333 178.863 176.519 0.019 0.000 1.212 886 W CA 2.062 59.452 57.345 0.074 0.000 1.264 886 W CB -0.038 29.536 29.460 0.190 0.000 1.142 886 W HN 0.135 nan 8.180 nan 0.000 0.512 887 E N 0.118 120.525 120.200 0.345 0.000 2.118 887 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 887 E C 2.155 178.729 176.600 -0.042 0.000 0.992 887 E CA 1.746 58.254 56.400 0.180 0.000 0.804 887 E CB -0.600 29.296 29.700 0.327 0.000 0.741 887 E HN 0.391 nan 8.360 nan 0.000 0.458 888 L N 0.089 121.289 121.223 -0.038 0.000 2.056 888 L HA -0.132 4.207 4.340 -0.000 0.000 0.207 888 L C 2.400 179.086 176.870 -0.307 0.000 1.078 888 L CA 0.620 55.421 54.840 -0.064 0.000 0.749 888 L CB -0.349 41.732 42.059 0.035 0.000 0.901 888 L HN 0.221 nan 8.230 nan 0.000 0.433 889 M N -0.326 119.049 119.600 -0.375 0.000 2.394 889 M HA -0.059 4.420 4.480 -0.000 0.000 0.264 889 M C 1.967 177.837 176.300 -0.717 0.000 1.073 889 M CA 1.372 56.356 55.300 -0.527 0.000 1.111 889 M CB -1.405 30.988 32.600 -0.346 0.000 1.401 889 M HN 0.347 nan 8.290 nan 0.000 0.448 890 T N -3.818 110.335 114.554 -0.668 0.000 3.163 890 T HA 0.196 4.546 4.350 -0.000 0.000 0.252 890 T C 0.306 174.912 174.700 -0.158 0.000 1.056 890 T CA -0.465 61.325 62.100 -0.515 0.000 0.947 890 T CB -0.739 67.615 68.868 -0.856 0.000 1.016 890 T HN 0.216 nan 8.240 nan 0.000 0.554 891 F N 1.612 121.513 119.950 -0.081 0.000 3.067 891 F HA -0.061 4.465 4.527 -0.000 0.000 0.279 891 F C 1.340 177.192 175.800 0.086 0.000 0.945 891 F CA 0.798 58.811 58.000 0.020 0.000 0.948 891 F CB -2.255 36.743 39.000 -0.003 0.000 0.898 891 F HN 0.643 nan 8.300 nan 0.000 0.746 892 G N -0.733 108.153 108.800 0.144 0.000 2.164 892 G HA2 0.137 4.097 3.960 -0.000 0.000 0.212 892 G HA3 0.137 4.097 3.960 -0.000 0.000 0.212 892 G C 0.554 175.545 174.900 0.151 0.000 1.031 892 G CA 0.003 45.210 45.100 0.178 0.000 0.730 892 G HN 1.384 nan 8.290 nan 0.000 0.501 893 G N -0.291 108.544 108.800 0.057 0.000 2.491 893 G HA2 0.456 4.415 3.960 -0.000 0.000 0.238 893 G HA3 0.456 4.415 3.960 -0.000 0.000 0.238 893 G C 0.192 175.267 174.900 0.292 0.000 1.277 893 G CA -0.205 44.951 45.100 0.093 0.000 0.851 893 G HN 0.479 nan 8.290 nan 0.000 0.573 894 K N 2.920 123.484 120.400 0.274 0.000 2.248 894 K HA 0.262 4.582 4.320 -0.000 0.000 0.281 894 K C -2.150 174.551 176.600 0.169 0.000 1.054 894 K CA -1.371 55.058 56.287 0.237 0.000 0.903 894 K CB 1.577 34.172 32.500 0.159 0.000 1.077 894 K HN 0.333 nan 8.250 nan 0.000 0.474 895 P HA -0.033 nan 4.420 nan 0.000 0.271 895 P C -0.988 176.042 177.300 -0.449 0.000 1.216 895 P CA -0.078 62.610 63.100 -0.687 0.000 0.771 895 P CB 0.171 31.237 31.700 -1.058 0.000 0.864 896 Y N -0.258 119.802 120.300 -0.400 0.000 3.001 896 Y HA -0.274 4.276 4.550 -0.000 0.000 0.199 896 Y C 1.558 177.389 175.900 -0.115 0.000 1.320 896 Y CA 0.766 58.720 58.100 -0.243 0.000 0.974 896 Y CB -2.805 35.498 38.460 -0.262 0.000 1.291 896 Y HN 0.382 nan 8.280 nan 0.000 0.465 897 D N 1.143 121.563 120.400 0.033 0.000 2.127 897 D HA -0.175 4.464 4.640 -0.000 0.000 0.190 897 D C 2.155 178.491 176.300 0.060 0.000 1.000 897 D CA 2.140 56.179 54.000 0.064 0.000 0.839 897 D CB -0.367 40.484 40.800 0.086 0.000 0.955 897 D HN 0.624 nan 8.370 nan 0.000 0.446 898 G N -0.727 108.104 108.800 0.053 0.000 2.920 898 G HA2 0.122 4.082 3.960 -0.000 0.000 0.208 898 G HA3 0.122 4.082 3.960 -0.000 0.000 0.208 898 G C 0.586 175.505 174.900 0.031 0.000 1.159 898 G CA -0.248 44.876 45.100 0.041 0.000 0.784 898 G HN 0.204 nan 8.290 nan 0.000 0.535 899 I N 1.494 122.084 120.570 0.034 0.000 2.315 899 I HA 0.290 4.460 4.170 -0.000 0.000 0.291 899 I C -2.271 173.844 176.117 -0.003 0.000 1.006 899 I CA -3.470 57.835 61.300 0.008 0.000 1.265 899 I CB 0.990 38.986 38.000 -0.008 0.000 1.387 899 I HN -0.170 nan 8.210 nan 0.000 0.475 900 P HA 0.037 nan 4.420 nan 0.000 0.265 900 P C 1.202 178.481 177.300 -0.034 0.000 1.187 900 P CA 0.129 63.222 63.100 -0.012 0.000 0.766 900 P CB 0.410 32.102 31.700 -0.013 0.000 0.820 901 T N 0.449 114.991 114.554 -0.020 0.000 2.778 901 T HA -0.224 4.126 4.350 -0.000 0.000 0.269 901 T C 1.537 176.201 174.700 -0.059 0.000 1.050 901 T CA 1.179 63.258 62.100 -0.035 0.000 1.137 901 T CB -0.461 68.407 68.868 0.001 0.000 0.860 901 T HN 0.322 nan 8.240 nan 0.000 0.468 902 R N 1.045 121.519 120.500 -0.044 0.000 2.148 902 R HA 0.046 4.386 4.340 -0.000 0.000 0.227 902 R C 2.468 178.730 176.300 -0.064 0.000 1.103 902 R CA 1.353 57.425 56.100 -0.047 0.000 0.983 902 R CB -0.152 30.130 30.300 -0.030 0.000 0.874 902 R HN 0.601 nan 8.270 nan 0.000 0.451 903 E N 0.165 120.321 120.200 -0.073 0.000 2.435 903 E HA -0.018 4.332 4.350 -0.000 0.000 0.195 903 E C 1.622 178.143 176.600 -0.131 0.000 1.029 903 E CA 0.062 56.413 56.400 -0.083 0.000 0.865 903 E CB 0.277 29.938 29.700 -0.066 0.000 0.833 903 E HN 0.200 nan 8.360 nan 0.000 0.510 904 I N 1.335 121.798 120.570 -0.179 0.000 2.226 904 I HA -0.149 4.021 4.170 -0.000 0.000 0.245 904 I C -0.724 175.239 176.117 -0.257 0.000 1.100 904 I CA 1.211 62.334 61.300 -0.294 0.000 1.374 904 I CB -2.028 35.760 38.000 -0.354 0.000 1.057 904 I HN 0.028 nan 8.210 nan 0.000 0.413 905 P HA -0.175 nan 4.420 nan 0.000 0.216 905 P C 1.312 178.553 177.300 -0.098 0.000 1.150 905 P CA 1.623 64.626 63.100 -0.160 0.000 0.837 905 P CB 0.007 31.649 31.700 -0.098 0.000 0.786 906 D N -1.226 119.125 120.400 -0.081 0.000 2.149 906 D HA -0.133 4.507 4.640 -0.000 0.000 0.201 906 D C 1.787 178.053 176.300 -0.056 0.000 0.972 906 D CA 0.483 54.453 54.000 -0.049 0.000 0.835 906 D CB -0.651 40.123 40.800 -0.043 0.000 0.966 906 D HN -0.182 nan 8.370 nan 0.000 0.476 907 L N 0.741 121.905 121.223 -0.097 0.000 1.989 907 L HA -0.127 4.213 4.340 -0.000 0.000 0.211 907 L C 1.977 178.800 176.870 -0.079 0.000 1.071 907 L CA 1.715 56.494 54.840 -0.102 0.000 0.749 907 L CB -1.291 40.658 42.059 -0.183 0.000 0.890 907 L HN 0.250 nan 8.230 nan 0.000 0.431 908 L N -0.429 120.730 121.223 -0.108 0.000 2.056 908 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 908 L C 2.529 179.411 176.870 0.020 0.000 1.078 908 L CA 1.392 56.209 54.840 -0.039 0.000 0.749 908 L CB -0.492 41.525 42.059 -0.070 0.000 0.901 908 L HN 0.318 nan 8.230 nan 0.000 0.433 909 E N 0.258 120.465 120.200 0.012 0.000 2.153 909 E HA -0.205 4.144 4.350 -0.000 0.000 0.194 909 E C 1.995 178.623 176.600 0.047 0.000 0.988 909 E CA 0.942 57.378 56.400 0.060 0.000 0.811 909 E CB 0.013 29.755 29.700 0.071 0.000 0.746 909 E HN 0.392 nan 8.360 nan 0.000 0.466 910 K N -0.608 119.807 120.400 0.024 0.000 2.442 910 K HA -0.016 4.304 4.320 -0.000 0.000 0.198 910 K C 1.079 177.700 176.600 0.034 0.000 1.042 910 K CA 0.596 56.896 56.287 0.023 0.000 0.958 910 K CB 0.245 32.751 32.500 0.009 0.000 0.766 910 K HN 0.284 nan 8.250 nan 0.000 0.474 911 G N 2.054 110.881 108.800 0.045 0.000 2.157 911 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.239 911 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.239 911 G C -0.219 174.713 174.900 0.052 0.000 0.982 911 G CA 0.050 45.184 45.100 0.057 0.000 0.650 911 G HN 0.429 nan 8.290 nan 0.000 0.527 912 E N 0.461 120.683 120.200 0.037 0.000 2.366 912 E HA 0.601 4.951 4.350 -0.000 0.000 0.266 912 E C 0.534 177.153 176.600 0.032 0.000 1.051 912 E CA -0.521 55.901 56.400 0.036 0.000 0.884 912 E CB 0.479 30.192 29.700 0.023 0.000 1.006 912 E HN 0.225 nan 8.360 nan 0.000 0.417 913 R N 2.440 122.961 120.500 0.035 0.000 2.885 913 R HA 0.408 4.748 4.340 -0.000 0.000 0.260 913 R C -0.604 175.622 176.300 -0.125 0.000 1.107 913 R CA -1.057 55.009 56.100 -0.057 0.000 0.978 913 R CB 0.356 30.670 30.300 0.022 0.000 1.227 913 R HN 0.583 nan 8.270 nan 0.000 0.473 914 L N 3.686 124.598 121.223 -0.519 0.000 2.514 914 L HA 0.111 4.451 4.340 -0.000 0.000 0.280 914 L C -1.597 175.285 176.870 0.019 0.000 1.223 914 L CA -1.044 53.408 54.840 -0.646 0.000 0.864 914 L CB 0.050 41.214 42.059 -1.492 0.000 1.118 914 L HN 0.245 nan 8.230 nan 0.000 0.494 915 P HA 0.003 nan 4.420 nan 0.000 0.274 915 P C -1.182 176.226 177.300 0.180 0.000 1.246 915 P CA -0.645 62.564 63.100 0.181 0.000 0.795 915 P CB 0.541 32.314 31.700 0.122 0.000 1.006 916 Q N 1.692 121.255 119.800 -0.395 0.000 2.263 916 Q HA 0.165 4.504 4.340 -0.000 0.000 0.270 916 Q C -1.984 173.857 176.000 -0.265 0.000 1.104 916 Q CA -1.574 53.708 55.803 -0.870 0.000 0.909 916 Q CB -0.369 27.680 28.738 -1.148 0.000 1.214 916 Q HN 0.252 nan 8.270 nan 0.000 0.400 917 P HA -0.002 nan 4.420 nan 0.000 0.266 917 P C -2.244 174.983 177.300 -0.122 0.000 1.195 917 P CA -0.936 62.060 63.100 -0.173 0.000 0.768 917 P CB 0.418 31.944 31.700 -0.291 0.000 0.838 918 P HA -0.158 nan 4.420 nan 0.000 0.218 918 P C 1.233 178.521 177.300 -0.020 0.000 1.146 918 P CA 1.200 64.278 63.100 -0.038 0.000 0.813 918 P CB -0.387 31.308 31.700 -0.008 0.000 0.778 919 I N -4.785 115.774 120.570 -0.017 0.000 3.059 919 I HA 0.068 4.238 4.170 -0.000 0.000 0.270 919 I C 0.197 176.314 176.117 0.000 0.000 1.238 919 I CA 0.235 61.540 61.300 0.009 0.000 1.478 919 I CB -0.650 37.375 38.000 0.041 0.000 1.097 919 I HN -0.244 nan 8.210 nan 0.000 0.455 920 C N 3.660 122.950 119.300 -0.017 0.000 2.499 920 C HA 0.340 4.800 4.460 -0.000 0.000 0.386 920 C C 1.410 176.429 174.990 0.049 0.000 1.293 920 C CA -0.389 58.647 59.018 0.030 0.000 1.884 920 C CB -0.098 27.668 27.740 0.044 0.000 2.509 920 C HN 0.567 nan 8.230 nan 0.000 0.566 921 T N 1.098 115.704 114.554 0.088 0.000 2.802 921 T HA 0.106 4.456 4.350 -0.000 0.000 0.305 921 T C 1.304 176.082 174.700 0.130 0.000 1.053 921 T CA -0.449 61.706 62.100 0.091 0.000 1.058 921 T CB 0.553 69.485 68.868 0.108 0.000 0.988 921 T HN 0.617 nan 8.240 nan 0.000 0.539 922 I N 0.382 121.023 120.570 0.118 0.000 2.454 922 I HA -0.179 3.990 4.170 -0.000 0.000 0.254 922 I C 1.616 177.815 176.117 0.137 0.000 1.156 922 I CA 1.656 63.049 61.300 0.156 0.000 1.433 922 I CB -0.327 37.742 38.000 0.114 0.000 1.082 922 I HN 0.705 nan 8.210 nan 0.000 0.432 923 D N -0.045 120.432 120.400 0.129 0.000 2.116 923 D HA -0.213 4.427 4.640 -0.000 0.000 0.193 923 D C 2.197 178.526 176.300 0.049 0.000 0.998 923 D CA 1.711 55.774 54.000 0.106 0.000 0.836 923 D CB -0.155 40.795 40.800 0.251 0.000 0.951 923 D HN 0.216 nan 8.370 nan 0.000 0.449 924 V N -0.290 119.698 119.914 0.122 0.000 2.407 924 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 924 V C 1.905 178.087 176.094 0.147 0.000 1.041 924 V CA 1.222 63.599 62.300 0.128 0.000 1.040 924 V CB -0.634 31.318 31.823 0.214 0.000 0.671 924 V HN 0.303 nan 8.190 nan 0.000 0.455 925 Y N -0.078 120.240 120.300 0.030 0.000 2.224 925 Y HA -0.315 4.235 4.550 -0.000 0.000 0.289 925 Y C 2.524 178.389 175.900 -0.058 0.000 1.146 925 Y CA 1.992 60.101 58.100 0.015 0.000 1.182 925 Y CB 0.004 38.495 38.460 0.051 0.000 0.983 925 Y HN 0.273 nan 8.280 nan 0.000 0.524 926 M N -0.494 119.042 119.600 -0.107 0.000 2.279 926 M HA -0.142 4.338 4.480 -0.000 0.000 0.264 926 M C 1.607 177.743 176.300 -0.274 0.000 1.062 926 M CA 1.256 56.417 55.300 -0.231 0.000 1.099 926 M CB -0.396 32.136 32.600 -0.113 0.000 1.394 926 M HN 0.157 nan 8.290 nan 0.000 0.426 927 V N -0.324 119.458 119.914 -0.221 0.000 2.453 927 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 927 V C 2.294 178.201 176.094 -0.312 0.000 1.048 927 V CA 1.798 63.961 62.300 -0.229 0.000 1.049 927 V CB -0.621 31.074 31.823 -0.214 0.000 0.672 927 V HN 0.503 nan 8.190 nan 0.000 0.457 928 M N -0.512 118.851 119.600 -0.394 0.000 2.086 928 M HA -0.157 4.323 4.480 -0.000 0.000 0.261 928 M C 2.164 177.595 176.300 -1.448 0.000 1.067 928 M CA 1.703 56.495 55.300 -0.847 0.000 1.116 928 M CB -0.423 31.783 32.600 -0.658 0.000 1.348 928 M HN 0.221 nan 8.290 nan 0.000 0.407 929 V N 0.108 119.422 119.914 -1.000 0.000 2.453 929 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 929 V C 2.060 177.860 176.094 -0.489 0.000 1.048 929 V CA 1.598 63.476 62.300 -0.704 0.000 1.049 929 V CB -0.683 30.811 31.823 -0.547 0.000 0.672 929 V HN 0.426 nan 8.190 nan 0.000 0.457 930 K N -0.572 119.579 120.400 -0.415 0.000 2.218 930 K HA -0.221 4.099 4.320 -0.000 0.000 0.205 930 K C 2.054 178.481 176.600 -0.287 0.000 1.046 930 K CA 1.747 57.866 56.287 -0.280 0.000 0.933 930 K CB -0.442 31.921 32.500 -0.228 0.000 0.728 930 K HN 0.478 nan 8.250 nan 0.000 0.454 931 C N -0.616 118.399 119.300 -0.474 0.000 2.481 931 C HA -0.012 4.447 4.460 -0.000 0.000 0.275 931 C C 1.123 175.911 174.990 -0.337 0.000 1.419 931 C CA -0.218 58.560 59.018 -0.400 0.000 1.773 931 C CB -0.640 26.814 27.740 -0.476 0.000 1.862 931 C HN 0.565 nan 8.230 nan 0.000 0.530 932 W N 0.023 121.039 121.300 -0.473 0.000 2.926 932 W HA 0.440 5.100 4.660 -0.000 0.000 0.419 932 W C 0.218 176.495 176.519 -0.403 0.000 0.993 932 W CA -1.120 55.655 57.345 -0.950 0.000 2.025 932 W CB -1.168 27.581 29.460 -1.185 0.000 1.152 932 W HN 0.255 nan 8.180 nan 0.000 0.659 933 M N 0.496 120.106 119.600 0.016 0.000 2.243 933 M HA 0.093 4.573 4.480 -0.000 0.000 0.341 933 M C 1.568 178.002 176.300 0.223 0.000 1.130 933 M CA 0.202 55.556 55.300 0.090 0.000 1.162 933 M CB 1.424 34.042 32.600 0.030 0.000 1.497 933 M HN -0.167 nan 8.290 nan 0.000 0.456 934 I N 0.306 120.998 120.570 0.203 0.000 2.226 934 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 934 I C 1.175 177.396 176.117 0.173 0.000 1.100 934 I CA 1.034 62.468 61.300 0.222 0.000 1.374 934 I CB -0.278 37.822 38.000 0.167 0.000 1.057 934 I HN 0.693 nan 8.210 nan 0.000 0.413 935 D N 1.609 122.080 120.400 0.120 0.000 2.398 935 D HA 0.140 4.780 4.640 -0.000 0.000 0.250 935 D C 1.176 177.528 176.300 0.087 0.000 1.287 935 D CA 0.336 54.386 54.000 0.084 0.000 0.992 935 D CB 1.071 41.903 40.800 0.053 0.000 1.071 935 D HN 0.222 nan 8.370 nan 0.000 0.514 936 A N 4.229 127.110 122.820 0.101 0.000 1.903 936 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 936 A C 1.828 179.451 177.584 0.065 0.000 1.191 936 A CA 1.524 53.625 52.037 0.105 0.000 0.638 936 A CB -0.200 18.855 19.000 0.091 0.000 0.823 936 A HN 0.540 nan 8.150 nan 0.000 0.451 937 D N -0.441 119.986 120.400 0.044 0.000 2.264 937 D HA -0.084 4.555 4.640 -0.000 0.000 0.208 937 D C 2.137 178.442 176.300 0.009 0.000 0.966 937 D CA 1.489 55.504 54.000 0.025 0.000 0.864 937 D CB -0.121 40.691 40.800 0.021 0.000 0.933 937 D HN 0.629 nan 8.370 nan 0.000 0.499 938 S N -0.437 115.269 115.700 0.010 0.000 2.575 938 S HA 0.088 4.558 4.470 -0.000 0.000 0.215 938 S C 0.921 175.506 174.600 -0.025 0.000 0.966 938 S CA -0.435 57.760 58.200 -0.007 0.000 0.911 938 S CB 0.343 63.543 63.200 -0.001 0.000 0.780 938 S HN 0.021 nan 8.310 nan 0.000 0.514 939 R N 2.712 123.200 120.500 -0.020 0.000 2.643 939 R HA 0.281 4.621 4.340 -0.000 0.000 0.270 939 R C -2.410 173.834 176.300 -0.094 0.000 1.061 939 R CA -1.604 54.463 56.100 -0.055 0.000 1.107 939 R CB -0.210 30.072 30.300 -0.030 0.000 0.999 939 R HN 0.274 nan 8.270 nan 0.000 0.460 940 P HA -0.078 nan 4.420 nan 0.000 0.267 940 P C -0.853 176.327 177.300 -0.201 0.000 1.201 940 P CA 0.419 63.431 63.100 -0.147 0.000 0.775 940 P CB 0.516 32.121 31.700 -0.159 0.000 0.854 941 K N 1.460 121.759 120.400 -0.168 0.000 2.098 941 K HA 0.212 4.532 4.320 -0.000 0.000 0.257 941 K C 1.324 177.801 176.600 -0.204 0.000 0.999 941 K CA -0.543 55.630 56.287 -0.191 0.000 0.924 941 K CB 0.094 32.545 32.500 -0.081 0.000 1.028 941 K HN 0.265 nan 8.250 nan 0.000 0.466 942 F N 1.375 121.266 119.950 -0.098 0.000 2.126 942 F HA -0.209 4.318 4.527 -0.000 0.000 0.299 942 F C 2.448 178.190 175.800 -0.097 0.000 1.096 942 F CA 1.525 59.435 58.000 -0.151 0.000 1.255 942 F CB -0.378 38.544 39.000 -0.130 0.000 0.997 942 F HN 0.628 nan 8.300 nan 0.000 0.479 943 K N 0.620 121.088 120.400 0.114 0.000 2.044 943 K HA -0.244 4.075 4.320 -0.000 0.000 0.210 943 K C 1.931 178.547 176.600 0.027 0.000 1.049 943 K CA 2.113 58.438 56.287 0.063 0.000 0.927 943 K CB -0.209 32.314 32.500 0.038 0.000 0.713 943 K HN 0.311 nan 8.250 nan 0.000 0.443 944 E N 0.558 120.750 120.200 -0.012 0.000 2.072 944 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 944 E C 2.156 178.728 176.600 -0.047 0.000 0.985 944 E CA 1.211 57.585 56.400 -0.042 0.000 0.801 944 E CB -0.093 29.565 29.700 -0.070 0.000 0.750 944 E HN 0.288 nan 8.360 nan 0.000 0.452 945 L N 0.742 121.942 121.223 -0.038 0.000 2.042 945 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 945 L C 2.613 179.584 176.870 0.169 0.000 1.076 945 L CA 1.135 55.996 54.840 0.035 0.000 0.749 945 L CB -0.555 41.488 42.059 -0.027 0.000 0.893 945 L HN 0.169 nan 8.230 nan 0.000 0.432 946 A N 0.007 122.904 122.820 0.129 0.000 1.877 946 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 946 A C 2.547 180.194 177.584 0.104 0.000 1.186 946 A CA 1.837 53.962 52.037 0.147 0.000 0.620 946 A CB -0.811 18.255 19.000 0.110 0.000 0.822 946 A HN 0.404 nan 8.150 nan 0.000 0.443 947 A N -0.375 122.472 122.820 0.045 0.000 1.908 947 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 947 A C 1.995 179.555 177.584 -0.040 0.000 1.181 947 A CA 2.272 54.312 52.037 0.005 0.000 0.627 947 A CB -0.505 18.488 19.000 -0.012 0.000 0.818 947 A HN 0.562 nan 8.150 nan 0.000 0.445 948 E N -0.550 119.592 120.200 -0.096 0.000 2.047 948 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 948 E C 1.499 177.914 176.600 -0.307 0.000 0.987 948 E CA 1.496 57.748 56.400 -0.247 0.000 0.799 948 E CB -0.503 28.981 29.700 -0.361 0.000 0.752 948 E HN 0.551 nan 8.360 nan 0.000 0.449 949 F N 0.319 120.233 119.950 -0.059 0.000 2.325 949 F HA -0.006 4.520 4.527 -0.000 0.000 0.299 949 F C 2.558 178.321 175.800 -0.062 0.000 1.090 949 F CA 1.020 58.984 58.000 -0.061 0.000 1.392 949 F CB -0.438 38.570 39.000 0.013 0.000 1.053 949 F HN -0.030 nan 8.300 nan 0.000 0.521 950 S N -0.244 115.522 115.700 0.110 0.000 2.368 950 S HA -0.219 4.251 4.470 -0.000 0.000 0.225 950 S C 2.184 176.789 174.600 0.010 0.000 1.030 950 S CA 1.188 59.422 58.200 0.057 0.000 0.999 950 S CB -0.302 62.923 63.200 0.043 0.000 0.844 950 S HN 0.315 nan 8.310 nan 0.000 0.459 951 R N 0.629 121.104 120.500 -0.041 0.000 2.073 951 R HA 0.010 4.350 4.340 -0.000 0.000 0.234 951 R C 2.320 178.561 176.300 -0.098 0.000 1.134 951 R CA 1.410 57.469 56.100 -0.069 0.000 0.952 951 R CB -0.250 29.985 30.300 -0.109 0.000 0.850 951 R HN 0.379 nan 8.270 nan 0.000 0.433 952 M N -0.123 119.343 119.600 -0.224 0.000 2.175 952 M HA -0.071 4.409 4.480 -0.000 0.000 0.264 952 M C 2.387 178.699 176.300 0.020 0.000 1.063 952 M CA 1.548 56.634 55.300 -0.357 0.000 1.119 952 M CB -0.159 32.090 32.600 -0.584 0.000 1.377 952 M HN 0.293 nan 8.290 nan 0.000 0.415 953 A N 0.570 123.415 122.820 0.041 0.000 2.084 953 A HA -0.195 4.125 4.320 -0.000 0.000 0.221 953 A C 2.071 179.690 177.584 0.058 0.000 1.161 953 A CA 1.588 53.659 52.037 0.057 0.000 0.653 953 A CB -0.716 18.308 19.000 0.042 0.000 0.802 953 A HN 0.478 nan 8.150 nan 0.000 0.457 954 R N -1.251 119.286 120.500 0.061 0.000 2.189 954 R HA -0.056 4.284 4.340 -0.000 0.000 0.223 954 R C -0.073 176.276 176.300 0.080 0.000 1.092 954 R CA 1.199 57.335 56.100 0.060 0.000 0.989 954 R CB 0.038 30.368 30.300 0.051 0.000 0.876 954 R HN 0.422 nan 8.270 nan 0.000 0.457 955 D N -1.402 119.081 120.400 0.138 0.000 2.978 955 D HA 0.150 4.790 4.640 -0.000 0.000 0.268 955 D C -2.231 174.173 176.300 0.174 0.000 1.252 955 D CA -1.893 52.184 54.000 0.127 0.000 0.771 955 D CB 1.005 41.877 40.800 0.120 0.000 1.361 955 D HN -0.208 nan 8.370 nan 0.000 0.558 956 P HA -0.149 nan 4.420 nan 0.000 0.216 956 P C 1.406 178.769 177.300 0.104 0.000 1.150 956 P CA 1.109 64.296 63.100 0.146 0.000 0.837 956 P CB 0.314 32.049 31.700 0.057 0.000 0.786 957 Q N -0.723 119.094 119.800 0.028 0.000 2.291 957 Q HA -0.126 4.214 4.340 -0.000 0.000 0.205 957 Q C 2.093 178.041 176.000 -0.087 0.000 0.970 957 Q CA 0.969 56.762 55.803 -0.017 0.000 0.876 957 Q CB -0.706 28.017 28.738 -0.025 0.000 0.935 957 Q HN 0.381 nan 8.270 nan 0.000 0.455 958 R N -0.388 119.998 120.500 -0.190 0.000 2.189 958 R HA -0.075 4.265 4.340 -0.000 0.000 0.218 958 R C 0.804 176.715 176.300 -0.649 0.000 1.074 958 R CA 0.869 56.681 56.100 -0.481 0.000 0.991 958 R CB 0.250 30.107 30.300 -0.738 0.000 0.883 958 R HN 0.279 nan 8.270 nan 0.000 0.457 959 Y N -1.333 118.975 120.300 0.013 0.000 2.526 959 Y HA 0.291 4.841 4.550 -0.000 0.000 0.265 959 Y C 0.171 176.088 175.900 0.028 0.000 1.092 959 Y CA -0.383 57.730 58.100 0.023 0.000 1.277 959 Y CB 0.935 39.416 38.460 0.035 0.000 1.228 959 Y HN -0.162 nan 8.280 nan 0.000 0.507 960 L N 0.824 122.126 121.223 0.131 0.000 2.385 960 L HA 0.568 4.908 4.340 -0.000 0.000 0.273 960 L C -1.172 175.721 176.870 0.038 0.000 0.990 960 L CA -0.995 53.890 54.840 0.074 0.000 0.821 960 L CB 2.598 44.692 42.059 0.058 0.000 1.279 960 L HN -0.340 nan 8.230 nan 0.000 0.412 961 V N 4.747 124.679 119.914 0.030 0.000 2.257 961 V HA 0.396 4.516 4.120 -0.000 0.000 0.269 961 V C -0.002 176.116 176.094 0.040 0.000 1.040 961 V CA -0.160 62.152 62.300 0.020 0.000 0.813 961 V CB 0.959 32.785 31.823 0.005 0.000 1.065 961 V HN 0.491 nan 8.190 nan 0.000 0.457 962 I N 4.004 124.604 120.570 0.049 0.000 2.339 962 I HA 0.371 4.541 4.170 -0.000 0.000 0.290 962 I C 0.317 176.447 176.117 0.022 0.000 0.994 962 I CA -0.578 60.762 61.300 0.067 0.000 1.191 962 I CB 1.408 39.475 38.000 0.111 0.000 1.343 962 I HN 0.413 nan 8.210 nan 0.000 0.458 963 Q N 3.991 123.794 119.800 0.005 0.000 2.421 963 Q HA 0.372 4.712 4.340 -0.000 0.000 0.255 963 Q C 0.851 176.837 176.000 -0.024 0.000 1.013 963 Q CA 0.874 56.669 55.803 -0.013 0.000 0.895 963 Q CB 1.057 29.783 28.738 -0.020 0.000 1.271 963 Q HN 0.987 nan 8.270 nan 0.000 0.460 964 G N 2.775 111.562 108.800 -0.022 0.000 2.754 964 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.241 964 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.241 964 G C 0.307 175.195 174.900 -0.020 0.000 1.281 964 G CA 0.119 45.204 45.100 -0.026 0.000 0.971 964 G HN 0.560 nan 8.290 nan 0.000 0.569 965 D N 0.509 120.897 120.400 -0.021 0.000 2.183 965 D HA 0.065 4.705 4.640 -0.000 0.000 0.203 965 D C 1.850 178.142 176.300 -0.013 0.000 0.969 965 D CA 1.356 55.346 54.000 -0.017 0.000 0.842 965 D CB -0.321 40.469 40.800 -0.017 0.000 0.957 965 D HN 0.376 nan 8.370 nan 0.000 0.484 966 D N 0.141 120.535 120.400 -0.010 0.000 2.144 966 D HA -0.044 4.596 4.640 -0.000 0.000 0.200 966 D C 1.555 177.851 176.300 -0.007 0.000 0.978 966 D CA 0.736 54.733 54.000 -0.005 0.000 0.833 966 D CB 0.255 41.059 40.800 0.007 0.000 0.961 966 D HN -0.008 nan 8.370 nan 0.000 0.470 967 R N -0.223 120.272 120.500 -0.009 0.000 2.310 967 R HA 0.106 4.446 4.340 -0.000 0.000 0.202 967 R C 1.080 177.372 176.300 -0.014 0.000 0.933 967 R CA -0.294 55.798 56.100 -0.012 0.000 1.054 967 R CB -0.218 30.075 30.300 -0.012 0.000 0.985 967 R HN 0.345 nan 8.270 nan 0.000 0.489 968 M N 0.000 119.592 119.600 -0.013 0.000 2.572 968 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 968 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 968 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 968 M HN 0.000 nan 8.290 nan 0.000 0.411