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 1kyd_1_A DATA FIRST_RESID 692 DATA SEQUENCE GSPGIRLGSS EDNFARFVCK NNGVLFENQL LQIGLKSEFR QNLGRMFIFY DATA SEQUENCE GNKTSTQFLN FTPTLICADD LQTNLNLQTK PVDPTVDGGA QVQQVVNIEC DATA SEQUENCE ISDFTEAPVL NIQFRYGGTF QNVSVKLPIT LNKFFQPTEM ASQDFFQRWK DATA SEQUENCE QLSNPQQEVQ NIFKAKHPMD TEITKAKIIG FGSALLEEVD PNPANFVGAG DATA SEQUENCE IIHTKTTQIG CLLRLEPNLQ AQMYRLTLRT SKDTVSQRLC ELLSEQF 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 692 G HA2 0.000 nan 3.960 nan 0.000 0.244 692 G HA3 0.000 4.547 3.960 0.978 0.000 0.244 692 G C 0.000 174.887 174.900 -0.021 0.000 0.946 692 G CA 0.000 45.082 45.100 -0.031 0.000 0.502 693 S N 2.232 117.918 115.700 -0.024 0.000 2.563 693 S HA 0.426 5.483 4.470 0.978 0.000 0.284 693 S C -1.516 173.081 174.600 -0.005 0.000 1.331 693 S CA -0.276 57.915 58.200 -0.015 0.000 1.047 693 S CB 0.758 63.948 63.200 -0.016 0.000 0.859 693 S HN 0.622 nan 8.310 nan 0.000 0.514 694 P HA 0.585 nan 4.420 nan 0.000 0.278 694 P C 0.129 177.433 177.300 0.007 0.000 1.266 694 P CA -0.209 62.893 63.100 0.003 0.000 0.807 694 P CB 0.271 31.973 31.700 0.003 0.000 1.094 695 G N -0.232 108.574 108.800 0.011 0.000 2.690 695 G HA2 -0.132 4.415 3.960 0.978 0.000 0.686 695 G HA3 -0.132 4.415 3.960 0.978 0.000 0.686 695 G C -0.475 174.436 174.900 0.019 0.000 1.277 695 G CA -0.716 44.392 45.100 0.014 0.000 0.799 695 G HN 0.549 nan 8.290 nan 0.000 0.613 696 I N 1.384 121.967 120.570 0.022 0.000 2.742 696 I HA 0.030 4.787 4.170 0.978 0.000 0.287 696 I C 0.975 177.112 176.117 0.035 0.000 1.186 696 I CA 0.048 61.365 61.300 0.028 0.000 1.417 696 I CB 0.343 38.360 38.000 0.027 0.000 1.377 696 I HN 0.263 nan 8.210 nan 0.000 0.556 697 R N 6.959 127.484 120.500 0.041 0.000 3.657 697 R HA 0.409 5.335 4.340 0.978 0.000 0.220 697 R C -1.025 175.313 176.300 0.062 0.000 1.548 697 R CA -0.642 55.490 56.100 0.053 0.000 1.465 697 R CB -0.577 29.758 30.300 0.058 0.000 1.330 697 R HN 0.395 nan 8.270 nan 0.000 0.707 698 L N -0.781 120.477 121.223 0.059 0.000 2.482 698 L HA 0.508 5.435 4.340 0.978 0.000 0.269 698 L C 0.666 177.574 176.870 0.064 0.000 0.967 698 L CA 0.497 55.371 54.840 0.058 0.000 0.851 698 L CB 2.002 44.086 42.059 0.043 0.000 1.242 698 L HN 0.666 nan 8.230 nan 0.000 0.404 699 G N 2.494 111.343 108.800 0.081 0.000 2.143 699 G HA2 -0.248 4.299 3.960 0.978 0.000 0.248 699 G HA3 -0.248 4.299 3.960 0.978 0.000 0.248 699 G C 0.164 175.139 174.900 0.124 0.000 0.991 699 G CA 0.517 45.680 45.100 0.105 0.000 0.689 699 G HN 1.187 nan 8.290 nan 0.000 0.522 700 S N -1.018 114.755 115.700 0.121 0.000 2.738 700 S HA 0.729 5.785 4.470 0.978 0.000 0.284 700 S C 1.662 176.341 174.600 0.130 0.000 1.146 700 S CA 0.741 59.001 58.200 0.100 0.000 0.997 700 S CB 1.607 64.850 63.200 0.073 0.000 1.081 700 S HN 1.455 nan 8.310 nan 0.000 0.553 701 S N -0.728 115.022 115.700 0.082 0.000 2.607 701 S HA 0.043 5.100 4.470 0.978 0.000 0.224 701 S C 0.621 175.281 174.600 0.100 0.000 0.969 701 S CA 0.474 58.716 58.200 0.070 0.000 0.927 701 S CB -0.877 62.331 63.200 0.014 0.000 0.772 701 S HN 0.901 nan 8.310 nan 0.000 0.533 702 E N -0.689 119.581 120.200 0.117 0.000 3.067 702 E HA 0.240 5.177 4.350 0.978 0.000 0.188 702 E C -0.501 176.222 176.600 0.205 0.000 0.964 702 E CA -0.333 56.162 56.400 0.159 0.000 1.286 702 E CB -0.037 29.681 29.700 0.030 0.000 1.051 702 E HN 0.036 nan 8.360 nan 0.000 0.465 703 D N 2.106 122.626 120.400 0.199 0.000 2.133 703 D HA -0.170 5.057 4.640 0.978 0.000 0.192 703 D C 1.072 177.498 176.300 0.210 0.000 1.001 703 D CA 1.321 55.428 54.000 0.179 0.000 0.844 703 D CB 0.040 40.938 40.800 0.162 0.000 0.944 703 D HN 0.260 nan 8.370 nan 0.000 0.447 704 N N -0.893 117.970 118.700 0.270 0.000 2.205 704 N HA 0.026 5.353 4.740 0.978 0.000 0.201 704 N C 1.163 176.928 175.510 0.426 0.000 1.128 704 N CA -0.238 53.004 53.050 0.321 0.000 0.867 704 N CB 0.120 38.824 38.487 0.363 0.000 0.996 704 N HN 0.125 nan 8.380 nan 0.000 0.503 705 F N 2.809 122.899 119.950 0.234 0.000 2.063 705 F HA -0.300 4.286 4.527 0.097 0.000 0.298 705 F C 2.220 178.177 175.800 0.261 0.000 1.109 705 F CA 1.900 60.039 58.000 0.231 0.000 1.212 705 F CB -0.117 38.966 39.000 0.138 0.000 0.973 705 F HN 0.105 nan 8.300 nan 0.000 0.480 706 A N 0.023 123.058 122.820 0.358 0.000 2.076 706 A HA -0.188 4.718 4.320 0.978 0.000 0.220 706 A C 2.148 179.750 177.584 0.029 0.000 1.160 706 A CA 1.513 53.666 52.037 0.193 0.000 0.653 706 A CB -0.730 18.383 19.000 0.189 0.000 0.801 706 A HN 0.523 nan 8.150 nan 0.000 0.455 707 R N -1.992 118.512 120.500 0.008 0.000 2.307 707 R HA 0.066 4.993 4.340 0.978 0.000 0.199 707 R C -0.095 175.864 176.300 -0.568 0.000 1.000 707 R CA 0.567 56.505 56.100 -0.270 0.000 1.023 707 R CB -0.098 29.996 30.300 -0.343 0.000 0.908 707 R HN 0.564 nan 8.270 nan 0.000 0.473 708 F N -1.292 118.570 119.950 -0.147 0.000 2.735 708 F HA 0.150 5.226 4.527 0.914 0.000 0.304 708 F C 1.340 177.028 175.800 -0.188 0.000 1.119 708 F CA -0.280 57.624 58.000 -0.160 0.000 1.280 708 F CB 0.741 39.632 39.000 -0.183 0.000 0.994 708 F HN -0.256 nan 8.300 nan 0.000 0.520 709 V N -1.620 118.256 119.914 -0.064 0.000 2.500 709 V HA -0.173 4.534 4.120 0.978 0.000 0.243 709 V C 1.545 177.647 176.094 0.013 0.000 1.039 709 V CA 1.378 63.663 62.300 -0.024 0.000 1.053 709 V CB -0.049 31.807 31.823 0.055 0.000 0.695 709 V HN 0.444 nan 8.190 nan 0.000 0.463 710 C N 0.751 120.045 119.300 -0.010 0.000 2.780 710 C HA 0.361 5.408 4.460 0.978 0.000 0.287 710 C C 0.829 175.792 174.990 -0.045 0.000 1.288 710 C CA -0.603 58.419 59.018 0.006 0.000 1.713 710 C CB -1.695 26.032 27.740 -0.020 0.000 1.955 710 C HN 0.667 nan 8.230 nan 0.000 0.613 711 K N -0.641 119.720 120.400 -0.065 0.000 2.556 711 K HA 0.393 5.299 4.320 0.978 0.000 0.274 711 K C -0.649 175.971 176.600 0.033 0.000 0.966 711 K CA -0.592 55.664 56.287 -0.050 0.000 0.865 711 K CB 0.817 33.240 32.500 -0.128 0.000 1.444 711 K HN -0.251 nan 8.250 nan 0.000 0.433 712 N N 0.239 119.001 118.700 0.104 0.000 2.294 712 N HA 0.066 5.392 4.740 0.978 0.000 0.186 712 N C -0.776 174.905 175.510 0.285 0.000 1.107 712 N CA 0.061 53.244 53.050 0.223 0.000 0.884 712 N CB 0.239 38.859 38.487 0.222 0.000 1.030 712 N HN 0.510 nan 8.380 nan 0.000 0.482 713 N N 0.232 119.054 118.700 0.203 0.000 2.405 713 N HA 0.577 5.903 4.740 0.978 0.000 0.299 713 N C 0.081 175.756 175.510 0.274 0.000 1.075 713 N CA -0.306 52.883 53.050 0.232 0.000 0.884 713 N CB 2.248 40.810 38.487 0.125 0.000 1.194 713 N HN 0.072 nan 8.380 nan 0.000 0.491 714 G N -0.288 108.745 108.800 0.389 0.000 2.362 714 G HA2 -0.002 4.545 3.960 0.978 0.000 0.288 714 G HA3 -0.002 4.545 3.960 0.978 0.000 0.288 714 G C -1.691 173.480 174.900 0.452 0.000 1.305 714 G CA -0.809 44.521 45.100 0.384 0.000 0.910 714 G HN 0.328 nan 8.290 nan 0.000 0.518 715 V N 1.569 121.725 119.914 0.403 0.000 2.353 715 V HA 0.299 5.006 4.120 0.978 0.000 0.264 715 V C 1.571 177.869 176.094 0.340 0.000 1.049 715 V CA 0.092 62.562 62.300 0.282 0.000 0.896 715 V CB 0.895 32.818 31.823 0.168 0.000 1.025 715 V HN 0.820 nan 8.190 nan 0.000 0.475 716 L N 5.826 127.097 121.223 0.079 0.000 2.095 716 L HA 0.321 5.247 4.340 0.978 0.000 0.204 716 L C 0.249 177.253 176.870 0.222 0.000 1.080 716 L CA 1.729 56.535 54.840 -0.057 0.000 0.759 716 L CB -0.001 41.878 42.059 -0.300 0.000 0.914 716 L HN 0.552 nan 8.230 nan 0.000 0.439 717 F N -0.703 119.280 119.950 0.055 0.000 2.641 717 F HA 0.519 5.626 4.527 0.966 0.000 0.308 717 F C -1.142 174.716 175.800 0.096 0.000 1.105 717 F CA -0.692 57.359 58.000 0.085 0.000 0.964 717 F CB 1.191 40.241 39.000 0.084 0.000 1.294 717 F HN -0.058 nan 8.300 nan 0.000 0.442 718 E N 4.233 124.000 120.200 -0.721 0.000 2.343 718 E HA 0.243 5.179 4.350 0.978 0.000 0.288 718 E C -1.731 174.482 176.600 -0.645 0.000 0.907 718 E CA -0.648 55.483 56.400 -0.448 0.000 0.792 718 E CB 1.155 30.770 29.700 -0.141 0.000 1.275 718 E HN 0.785 nan 8.360 nan 0.000 0.402 719 N N 2.080 120.543 118.700 -0.395 0.000 3.040 719 N HA 0.140 5.466 4.740 0.978 0.000 0.339 719 N C 0.515 176.002 175.510 -0.039 0.000 1.387 719 N CA -0.268 52.663 53.050 -0.198 0.000 0.745 719 N CB 0.160 38.656 38.487 0.014 0.000 1.237 719 N HN 0.433 nan 8.380 nan 0.000 0.565 720 Q N -0.946 118.863 119.800 0.015 0.000 2.403 720 Q HA 0.339 5.266 4.340 0.978 0.000 0.203 720 Q C 0.948 176.975 176.000 0.045 0.000 0.932 720 Q CA 0.377 56.195 55.803 0.025 0.000 0.945 720 Q CB 0.064 28.816 28.738 0.023 0.000 1.045 720 Q HN 0.487 nan 8.270 nan 0.000 0.511 721 L N -0.741 120.532 121.223 0.084 0.000 2.577 721 L HA 0.260 5.187 4.340 0.978 0.000 0.225 721 L C 0.072 177.113 176.870 0.285 0.000 1.053 721 L CA 0.037 54.955 54.840 0.129 0.000 0.866 721 L CB 0.592 42.671 42.059 0.033 0.000 1.132 721 L HN 0.096 nan 8.230 nan 0.000 0.486 722 L N -0.022 121.362 121.223 0.267 0.000 2.422 722 L HA 0.455 5.382 4.340 0.978 0.000 0.264 722 L C -0.951 176.089 176.870 0.282 0.000 0.984 722 L CA -0.074 54.953 54.840 0.312 0.000 0.819 722 L CB 2.013 44.291 42.059 0.366 0.000 1.330 722 L HN -0.045 nan 8.230 nan 0.000 0.410 723 Q N 4.575 124.519 119.800 0.240 0.000 2.331 723 Q HA 0.584 5.510 4.340 0.978 0.000 0.267 723 Q C -1.688 174.460 176.000 0.246 0.000 1.006 723 Q CA -0.601 55.323 55.803 0.202 0.000 0.818 723 Q CB 1.607 30.412 28.738 0.111 0.000 1.276 723 Q HN 0.764 nan 8.270 nan 0.000 0.450 724 I N 3.459 124.200 120.570 0.285 0.000 2.355 724 I HA 0.477 5.234 4.170 0.978 0.000 0.288 724 I C 0.366 176.556 176.117 0.121 0.000 0.999 724 I CA -0.686 60.729 61.300 0.191 0.000 1.163 724 I CB 1.606 39.742 38.000 0.226 0.000 1.316 724 I HN 0.666 nan 8.210 nan 0.000 0.454 725 G N 6.662 115.531 108.800 0.115 0.000 2.537 725 G HA2 0.852 5.399 3.960 0.978 0.000 0.323 725 G HA3 0.852 5.399 3.960 0.978 0.000 0.323 725 G C -1.001 174.008 174.900 0.181 0.000 1.207 725 G CA -0.589 44.622 45.100 0.185 0.000 0.976 725 G HN 0.426 nan 8.290 nan 0.000 0.487 726 L N -0.252 121.095 121.223 0.206 0.000 2.409 726 L HA 0.680 5.606 4.340 0.978 0.000 0.262 726 L C -0.445 176.612 176.870 0.312 0.000 0.992 726 L CA -0.950 53.974 54.840 0.139 0.000 0.817 726 L CB 2.829 44.849 42.059 -0.065 0.000 1.350 726 L HN 0.550 nan 8.230 nan 0.000 0.411 727 K N 1.486 122.063 120.400 0.296 0.000 2.581 727 K HA 0.658 5.565 4.320 0.978 0.000 0.249 727 K C -1.755 175.003 176.600 0.263 0.000 0.966 727 K CA -0.212 56.267 56.287 0.321 0.000 0.811 727 K CB 2.124 34.869 32.500 0.408 0.000 1.223 727 K HN 0.644 nan 8.250 nan 0.000 0.438 728 S N 2.216 118.025 115.700 0.182 0.000 2.595 728 S HA 0.468 5.525 4.470 0.978 0.000 0.281 728 S C -1.777 172.824 174.600 0.002 0.000 1.117 728 S CA -0.933 57.287 58.200 0.033 0.000 0.873 728 S CB 1.762 64.973 63.200 0.020 0.000 1.108 728 S HN 0.695 nan 8.310 nan 0.000 0.477 729 E N 0.728 120.780 120.200 -0.246 0.000 2.331 729 E HA 0.694 5.630 4.350 0.978 0.000 0.275 729 E C -1.773 174.569 176.600 -0.430 0.000 0.895 729 E CA -0.737 55.583 56.400 -0.133 0.000 0.753 729 E CB 1.371 31.063 29.700 -0.013 0.000 1.216 729 E HN 0.368 nan 8.360 nan 0.000 0.434 730 F N 0.853 120.798 119.950 -0.008 0.000 2.576 730 F HA 0.635 5.750 4.527 0.980 0.000 0.313 730 F C -0.074 175.743 175.800 0.029 0.000 1.078 730 F CA -0.832 57.152 58.000 -0.026 0.000 0.921 730 F CB 2.686 41.587 39.000 -0.165 0.000 1.232 730 F HN 0.404 nan 8.300 nan 0.000 0.459 731 R N 2.679 123.335 120.500 0.261 0.000 2.522 731 R HA 0.383 5.309 4.340 0.978 0.000 0.273 731 R C -0.554 175.876 176.300 0.216 0.000 1.133 731 R CA -0.319 55.899 56.100 0.196 0.000 0.969 731 R CB 1.603 31.972 30.300 0.115 0.000 1.235 731 R HN 0.814 nan 8.270 nan 0.000 0.433 732 Q N 1.562 121.481 119.800 0.198 0.000 1.548 732 Q HA -0.318 4.609 4.340 0.978 0.000 0.362 732 Q C -0.301 175.901 176.000 0.336 0.000 0.909 732 Q CA 2.528 58.404 55.803 0.121 0.000 0.779 732 Q CB -0.887 27.841 28.738 -0.018 0.000 3.939 732 Q HN 0.889 nan 8.270 nan 0.000 0.634 733 N N 1.340 120.177 118.700 0.228 0.000 2.276 733 N HA 0.173 5.499 4.740 0.978 0.000 0.212 733 N C -0.066 175.591 175.510 0.245 0.000 1.127 733 N CA 0.339 53.506 53.050 0.196 0.000 0.834 733 N CB -0.087 38.388 38.487 -0.020 0.000 1.014 733 N HN 0.356 nan 8.380 nan 0.000 0.491 734 L N -0.958 120.509 121.223 0.406 0.000 2.303 734 L HA 0.852 5.779 4.340 0.978 0.000 0.266 734 L C 0.323 177.445 176.870 0.420 0.000 1.011 734 L CA -1.185 53.867 54.840 0.354 0.000 0.818 734 L CB 2.021 44.164 42.059 0.140 0.000 1.326 734 L HN 0.070 nan 8.230 nan 0.000 0.435 735 G N 0.367 109.276 108.800 0.182 0.000 2.660 735 G HA2 0.633 5.180 3.960 0.978 0.000 0.290 735 G HA3 0.633 5.180 3.960 0.978 0.000 0.290 735 G C -2.100 172.602 174.900 -0.331 0.000 1.432 735 G CA -0.652 44.280 45.100 -0.280 0.000 0.807 735 G HN 0.536 nan 8.290 nan 0.000 0.485 736 R N 0.119 120.306 120.500 -0.521 0.000 2.514 736 R HA 0.635 5.562 4.340 0.978 0.000 0.296 736 R C -1.217 174.781 176.300 -0.504 0.000 1.012 736 R CA -0.738 55.099 56.100 -0.437 0.000 0.897 736 R CB 1.665 31.753 30.300 -0.353 0.000 1.184 736 R HN 0.603 nan 8.270 nan 0.000 0.440 737 M N 5.607 124.925 119.600 -0.471 0.000 2.181 737 M HA 0.422 5.489 4.480 0.978 0.000 0.323 737 M C -1.737 174.290 176.300 -0.456 0.000 1.004 737 M CA -0.594 54.499 55.300 -0.345 0.000 0.941 737 M CB 0.988 33.463 32.600 -0.208 0.000 1.579 737 M HN 0.526 nan 8.290 nan 0.000 0.427 738 F N 5.680 125.471 119.950 -0.265 0.000 2.404 738 F HA 0.488 5.600 4.527 0.975 0.000 0.345 738 F C -0.139 175.229 175.800 -0.719 0.000 1.110 738 F CA -0.277 57.432 58.000 -0.486 0.000 1.130 738 F CB 0.850 39.545 39.000 -0.508 0.000 1.129 738 F HN 0.418 nan 8.300 nan 0.000 0.500 739 I N 4.432 124.621 120.570 -0.634 0.000 2.389 739 I HA 0.316 5.073 4.170 0.978 0.000 0.288 739 I C -1.049 174.507 176.117 -0.935 0.000 0.999 739 I CA -0.566 60.329 61.300 -0.674 0.000 1.129 739 I CB 1.139 38.858 38.000 -0.469 0.000 1.288 739 I HN 0.358 nan 8.210 nan 0.000 0.444 740 F N 5.515 125.242 119.950 -0.372 0.000 2.427 740 F HA 0.429 5.540 4.527 0.974 0.000 0.346 740 F C -0.502 175.060 175.800 -0.397 0.000 1.120 740 F CA -0.661 57.164 58.000 -0.293 0.000 1.033 740 F CB 0.882 39.814 39.000 -0.113 0.000 1.126 740 F HN 0.273 nan 8.300 nan 0.000 0.462 741 Y N 1.539 121.941 120.300 0.170 0.000 2.491 741 Y HA 0.500 5.637 4.550 0.978 0.000 0.334 741 Y C 0.626 176.519 175.900 -0.011 0.000 0.969 741 Y CA -1.106 57.040 58.100 0.078 0.000 1.241 741 Y CB 1.343 39.789 38.460 -0.023 0.000 1.105 741 Y HN 0.716 nan 8.280 nan 0.000 0.503 742 G N 2.820 111.708 108.800 0.148 0.000 2.319 742 G HA2 0.073 4.620 3.960 0.978 0.000 0.308 742 G HA3 0.073 4.620 3.960 0.978 0.000 0.308 742 G C -0.570 174.350 174.900 0.034 0.000 1.117 742 G CA -0.668 44.464 45.100 0.054 0.000 0.903 742 G HN 0.516 nan 8.290 nan 0.000 0.436 743 N N 2.233 120.865 118.700 -0.114 0.000 2.415 743 N HA 0.087 5.414 4.740 0.978 0.000 0.246 743 N C 0.975 176.396 175.510 -0.147 0.000 1.078 743 N CA -0.220 52.664 53.050 -0.277 0.000 0.942 743 N CB 0.981 39.019 38.487 -0.748 0.000 1.140 743 N HN 0.467 nan 8.380 nan 0.000 0.501 744 K N 0.763 121.158 120.400 -0.008 0.000 2.487 744 K HA 0.000 4.907 4.320 0.978 0.000 0.192 744 K C 0.880 177.488 176.600 0.013 0.000 1.027 744 K CA 0.308 56.601 56.287 0.011 0.000 1.054 744 K CB 0.154 32.685 32.500 0.051 0.000 0.824 744 K HN 0.643 nan 8.250 nan 0.000 0.510 745 T N -2.553 112.002 114.554 0.001 0.000 0.000 745 T HA 0.133 5.069 4.350 0.978 0.000 0.000 745 T C 1.074 175.790 174.700 0.028 0.000 0.000 745 T CA -0.607 61.539 62.100 0.076 0.000 0.000 745 T CB 1.587 70.611 68.868 0.260 0.000 0.000 745 T HN -0.012 nan 8.240 nan 0.000 0.000 746 S N -1.097 114.651 115.700 0.080 0.000 2.577 746 S HA 0.264 5.320 4.470 0.978 0.000 0.219 746 S C 0.271 174.892 174.600 0.034 0.000 0.962 746 S CA -0.592 57.627 58.200 0.032 0.000 0.921 746 S CB -0.458 62.764 63.200 0.037 0.000 0.789 746 S HN 0.757 nan 8.310 nan 0.000 0.497 747 T N 2.386 116.997 114.554 0.095 0.000 2.829 747 T HA 0.361 5.297 4.350 0.978 0.000 0.280 747 T C -0.677 174.046 174.700 0.039 0.000 0.999 747 T CA -0.521 61.633 62.100 0.091 0.000 0.983 747 T CB 1.758 70.693 68.868 0.112 0.000 0.968 747 T HN 0.399 nan 8.240 nan 0.000 0.446 748 Q N 2.496 122.300 119.800 0.007 0.000 2.311 748 Q HA 0.207 5.134 4.340 0.978 0.000 0.272 748 Q C -0.978 175.138 176.000 0.192 0.000 1.012 748 Q CA -0.111 55.679 55.803 -0.021 0.000 0.891 748 Q CB 0.264 29.004 28.738 0.002 0.000 1.201 748 Q HN 0.415 nan 8.270 nan 0.000 0.391 749 F N 3.374 123.401 119.950 0.129 0.000 2.371 749 F HA 0.430 5.544 4.527 0.977 0.000 0.329 749 F C 0.162 176.079 175.800 0.196 0.000 1.107 749 F CA -0.821 57.322 58.000 0.238 0.000 1.137 749 F CB 0.543 39.641 39.000 0.163 0.000 1.214 749 F HN 0.413 nan 8.300 nan 0.000 0.536 750 L N 1.005 122.499 121.223 0.451 0.000 2.354 750 L HA 0.397 5.324 4.340 0.978 0.000 0.264 750 L C -0.155 176.879 176.870 0.273 0.000 1.008 750 L CA -1.214 53.791 54.840 0.276 0.000 0.819 750 L CB 1.727 43.886 42.059 0.167 0.000 1.339 750 L HN 0.666 nan 8.230 nan 0.000 0.420 751 N N 0.294 119.113 118.700 0.199 0.000 2.721 751 N HA -0.292 5.034 4.740 0.978 0.000 0.249 751 N C -0.521 175.096 175.510 0.178 0.000 1.072 751 N CA 0.311 53.452 53.050 0.151 0.000 0.710 751 N CB -1.383 37.165 38.487 0.101 0.000 0.993 751 N HN 0.375 nan 8.380 nan 0.000 0.547 752 F N 1.677 121.690 119.950 0.104 0.000 2.506 752 F HA 0.100 5.212 4.527 0.975 0.000 0.369 752 F C 0.285 176.073 175.800 -0.020 0.000 1.114 752 F CA 0.323 58.359 58.000 0.060 0.000 1.121 752 F CB 0.392 39.390 39.000 -0.003 0.000 1.104 752 F HN -0.011 nan 8.300 nan 0.000 0.564 753 T N 8.242 122.559 114.554 -0.394 0.000 2.912 753 T HA 0.310 5.247 4.350 0.978 0.000 0.326 753 T C -2.798 171.675 174.700 -0.379 0.000 1.080 753 T CA -1.206 60.729 62.100 -0.275 0.000 1.000 753 T CB 1.258 70.052 68.868 -0.125 0.000 1.008 753 T HN 0.311 nan 8.240 nan 0.000 0.473 754 P HA 0.454 nan 4.420 nan 0.000 0.300 754 P C -0.824 176.406 177.300 -0.116 0.000 1.326 754 P CA -0.496 62.438 63.100 -0.277 0.000 0.844 754 P CB 1.385 32.893 31.700 -0.319 0.000 0.992 755 T N 0.885 115.387 114.554 -0.087 0.000 2.886 755 T HA 0.595 5.531 4.350 0.978 0.000 0.292 755 T C -0.226 174.453 174.700 -0.034 0.000 1.012 755 T CA -0.849 61.219 62.100 -0.053 0.000 0.982 755 T CB 0.760 69.593 68.868 -0.059 0.000 1.018 755 T HN 0.130 nan 8.240 nan 0.000 0.451 756 L N 3.249 124.458 121.223 -0.024 0.000 2.292 756 L HA 0.613 5.540 4.340 0.978 0.000 0.284 756 L C -0.373 176.482 176.870 -0.026 0.000 1.065 756 L CA -0.920 53.909 54.840 -0.019 0.000 0.806 756 L CB 0.867 42.915 42.059 -0.018 0.000 1.175 756 L HN 0.596 nan 8.230 nan 0.000 0.431 757 I N 2.247 122.803 120.570 -0.023 0.000 2.447 757 I HA 0.301 5.057 4.170 0.978 0.000 0.287 757 I C -0.836 175.269 176.117 -0.020 0.000 1.023 757 I CA -0.332 60.953 61.300 -0.025 0.000 1.083 757 I CB 2.058 40.041 38.000 -0.029 0.000 1.245 757 I HN 0.538 nan 8.210 nan 0.000 0.434 758 C N 5.798 125.083 119.300 -0.025 0.000 2.264 758 C HA 0.681 5.727 4.460 0.978 0.000 0.322 758 C C 0.992 175.970 174.990 -0.021 0.000 1.210 758 C CA -0.688 58.315 59.018 -0.025 0.000 1.539 758 C CB 0.085 27.798 27.740 -0.044 0.000 2.167 758 C HN 0.829 nan 8.230 nan 0.000 0.463 759 A N 3.531 126.344 122.820 -0.012 0.000 2.477 759 A HA 0.294 5.201 4.320 0.978 0.000 0.246 759 A C 1.094 178.674 177.584 -0.007 0.000 1.078 759 A CA 0.369 52.400 52.037 -0.010 0.000 0.770 759 A CB 0.140 19.135 19.000 -0.008 0.000 1.011 759 A HN 0.990 nan 8.150 nan 0.000 0.494 760 D N 1.305 121.700 120.400 -0.010 0.000 3.145 760 D HA -0.298 4.929 4.640 0.978 0.000 0.573 760 D C 0.865 177.162 176.300 -0.005 0.000 0.563 760 D CA 2.529 56.524 54.000 -0.008 0.000 1.365 760 D CB -0.510 40.287 40.800 -0.006 0.000 0.216 760 D HN 0.753 nan 8.370 nan 0.000 0.201 761 D N 0.138 120.541 120.400 0.005 0.000 2.190 761 D HA -0.130 5.097 4.640 0.978 0.000 0.200 761 D C 2.029 178.335 176.300 0.009 0.000 0.992 761 D CA 0.416 54.423 54.000 0.012 0.000 0.854 761 D CB -0.427 40.389 40.800 0.027 0.000 0.936 761 D HN 0.132 nan 8.370 nan 0.000 0.462 762 L N 0.779 122.008 121.223 0.011 0.000 2.191 762 L HA -0.130 4.797 4.340 0.978 0.000 0.212 762 L C 2.004 178.842 176.870 -0.054 0.000 1.103 762 L CA 1.401 56.231 54.840 -0.016 0.000 0.769 762 L CB -0.443 41.614 42.059 -0.004 0.000 0.908 762 L HN -0.035 nan 8.230 nan 0.000 0.438 763 Q N -1.181 118.597 119.800 -0.037 0.000 2.297 763 Q HA -0.135 4.791 4.340 0.978 0.000 0.208 763 Q C 1.821 177.791 176.000 -0.050 0.000 0.981 763 Q CA 1.783 57.560 55.803 -0.043 0.000 0.876 763 Q CB -0.101 28.619 28.738 -0.031 0.000 0.921 763 Q HN 0.513 nan 8.270 nan 0.000 0.446 764 T N -0.012 114.515 114.554 -0.045 0.000 3.056 764 T HA 0.069 5.005 4.350 0.978 0.000 0.241 764 T C 1.379 176.041 174.700 -0.062 0.000 1.006 764 T CA 0.011 62.083 62.100 -0.045 0.000 1.115 764 T CB 0.111 68.963 68.868 -0.028 0.000 0.939 764 T HN 0.173 nan 8.240 nan 0.000 0.462 765 N N 0.892 119.556 118.700 -0.060 0.000 2.309 765 N HA 0.061 5.387 4.740 0.978 0.000 0.182 765 N C -0.034 175.352 175.510 -0.206 0.000 1.018 765 N CA 0.580 53.585 53.050 -0.076 0.000 0.876 765 N CB 0.046 38.547 38.487 0.024 0.000 0.972 765 N HN 0.242 nan 8.380 nan 0.000 0.434 766 L N 0.520 121.597 121.223 -0.243 0.000 2.386 766 L HA 0.382 5.309 4.340 0.978 0.000 0.271 766 L C -0.724 176.039 176.870 -0.178 0.000 0.993 766 L CA -0.542 54.113 54.840 -0.309 0.000 0.819 766 L CB 1.902 43.692 42.059 -0.449 0.000 1.294 766 L HN -0.063 nan 8.230 nan 0.000 0.414 767 N N 5.275 123.887 118.700 -0.148 0.000 2.399 767 N HA 0.503 5.830 4.740 0.978 0.000 0.280 767 N C -1.777 173.685 175.510 -0.080 0.000 1.008 767 N CA -0.406 52.585 53.050 -0.097 0.000 0.894 767 N CB 1.330 39.769 38.487 -0.080 0.000 1.273 767 N HN 0.550 nan 8.380 nan 0.000 0.486 768 L N 2.445 123.628 121.223 -0.068 0.000 2.322 768 L HA 0.479 5.406 4.340 0.978 0.000 0.281 768 L C -0.231 176.607 176.870 -0.053 0.000 1.014 768 L CA -0.675 54.130 54.840 -0.057 0.000 0.815 768 L CB 2.064 44.092 42.059 -0.052 0.000 1.247 768 L HN 0.383 nan 8.230 nan 0.000 0.421 769 Q N 1.544 121.310 119.800 -0.057 0.000 2.356 769 Q HA 0.657 5.584 4.340 0.978 0.000 0.270 769 Q C -0.940 175.022 176.000 -0.063 0.000 1.058 769 Q CA -0.436 55.335 55.803 -0.053 0.000 0.802 769 Q CB 3.193 31.901 28.738 -0.050 0.000 1.303 769 Q HN 0.617 nan 8.270 nan 0.000 0.444 770 T N 0.586 115.109 114.554 -0.051 0.000 2.821 770 T HA 0.408 5.344 4.350 0.978 0.000 0.306 770 T C -1.560 173.120 174.700 -0.032 0.000 1.313 770 T CA -0.740 61.328 62.100 -0.053 0.000 1.012 770 T CB 1.213 70.051 68.868 -0.050 0.000 1.298 770 T HN 0.204 nan 8.240 nan 0.000 0.502 771 K N 2.497 122.882 120.400 -0.025 0.000 2.110 771 K HA 0.571 5.478 4.320 0.978 0.000 0.263 771 K C -2.437 174.169 176.600 0.010 0.000 0.975 771 K CA -2.105 54.178 56.287 -0.007 0.000 0.895 771 K CB 1.119 33.618 32.500 -0.002 0.000 1.060 771 K HN 0.433 nan 8.250 nan 0.000 0.448 772 P HA 0.059 nan 4.420 nan 0.000 0.272 772 P C -0.512 176.816 177.300 0.046 0.000 1.223 772 P CA -0.564 62.551 63.100 0.025 0.000 0.784 772 P CB 0.627 32.338 31.700 0.018 0.000 0.923 773 V N -1.048 118.906 119.914 0.067 0.000 2.834 773 V HA 0.434 5.141 4.120 0.978 0.000 0.313 773 V C 0.062 176.212 176.094 0.094 0.000 1.060 773 V CA -0.890 61.468 62.300 0.097 0.000 0.989 773 V CB 1.599 33.512 31.823 0.151 0.000 1.041 773 V HN 0.380 nan 8.190 nan 0.000 0.459 774 D N 4.653 125.104 120.400 0.085 0.000 2.472 774 D HA 0.123 5.350 4.640 0.978 0.000 0.248 774 D C -1.348 175.017 176.300 0.108 0.000 1.174 774 D CA -1.112 52.932 54.000 0.073 0.000 0.883 774 D CB 1.817 42.647 40.800 0.049 0.000 1.149 774 D HN 0.614 nan 8.370 nan 0.000 0.488 775 P HA -0.044 nan 4.420 nan 0.000 0.230 775 P C -0.005 177.409 177.300 0.189 0.000 1.158 775 P CA 0.347 63.551 63.100 0.174 0.000 0.769 775 P CB 0.328 32.101 31.700 0.121 0.000 0.807 776 T N 0.984 115.606 114.554 0.114 0.000 2.758 776 T HA 0.389 5.325 4.350 0.978 0.000 0.285 776 T C -0.320 174.393 174.700 0.020 0.000 0.981 776 T CA -0.331 61.824 62.100 0.090 0.000 0.965 776 T CB 1.661 70.564 68.868 0.059 0.000 0.927 776 T HN -0.300 nan 8.240 nan 0.000 0.448 777 V N 4.238 124.144 119.914 -0.014 0.000 2.380 777 V HA 0.261 4.968 4.120 0.978 0.000 0.286 777 V C -0.174 175.780 176.094 -0.234 0.000 1.015 777 V CA -1.204 60.994 62.300 -0.170 0.000 0.834 777 V CB 1.335 32.938 31.823 -0.365 0.000 1.009 777 V HN 0.799 nan 8.190 nan 0.000 0.428 778 D N 3.126 123.421 120.400 -0.174 0.000 2.419 778 D HA 0.194 5.421 4.640 0.978 0.000 0.236 778 D C 0.859 177.003 176.300 -0.259 0.000 1.165 778 D CA 0.681 54.581 54.000 -0.166 0.000 0.882 778 D CB 0.978 41.714 40.800 -0.106 0.000 1.201 778 D HN 0.689 nan 8.370 nan 0.000 0.443 779 G N -0.568 108.105 108.800 -0.211 0.000 2.380 779 G HA2 0.377 4.924 3.960 0.978 0.000 0.242 779 G HA3 0.377 4.924 3.960 0.978 0.000 0.242 779 G C 1.135 175.935 174.900 -0.167 0.000 1.298 779 G CA -0.032 44.936 45.100 -0.220 0.000 0.878 779 G HN 0.768 nan 8.290 nan 0.000 0.542 780 G N 0.189 108.888 108.800 -0.168 0.000 2.189 780 G HA2 0.105 4.651 3.960 0.978 0.000 0.267 780 G HA3 0.105 4.651 3.960 0.978 0.000 0.267 780 G C 0.703 175.537 174.900 -0.110 0.000 0.975 780 G CA 0.990 46.025 45.100 -0.110 0.000 0.644 780 G HN 1.838 nan 8.290 nan 0.000 0.537 781 A N -1.050 121.681 122.820 -0.148 0.000 2.247 781 A HA 0.901 5.807 4.320 0.978 0.000 0.313 781 A C 0.169 177.683 177.584 -0.116 0.000 1.109 781 A CA 0.302 52.267 52.037 -0.119 0.000 0.890 781 A CB 1.073 20.001 19.000 -0.120 0.000 1.239 781 A HN 0.737 nan 8.150 nan 0.000 0.506 782 Q N -0.538 119.220 119.800 -0.070 0.000 2.305 782 Q HA 0.554 5.481 4.340 0.978 0.000 0.271 782 Q C -1.403 174.610 176.000 0.021 0.000 1.046 782 Q CA -0.701 55.090 55.803 -0.020 0.000 0.798 782 Q CB 2.135 30.881 28.738 0.014 0.000 1.286 782 Q HN 0.952 nan 8.270 nan 0.000 0.435 783 V N 0.272 120.216 119.914 0.051 0.000 2.769 783 V HA 0.682 5.389 4.120 0.978 0.000 0.312 783 V C -0.874 175.359 176.094 0.231 0.000 1.058 783 V CA -0.728 61.635 62.300 0.104 0.000 0.952 783 V CB 1.700 33.542 31.823 0.033 0.000 1.019 783 V HN 0.878 nan 8.190 nan 0.000 0.445 784 Q N 2.203 122.125 119.800 0.204 0.000 2.387 784 Q HA 0.584 5.510 4.340 0.978 0.000 0.273 784 Q C -1.392 174.684 176.000 0.128 0.000 1.089 784 Q CA -0.725 55.160 55.803 0.136 0.000 0.824 784 Q CB 2.580 31.422 28.738 0.173 0.000 1.367 784 Q HN 0.982 nan 8.270 nan 0.000 0.443 785 Q N 2.205 122.017 119.800 0.020 0.000 2.274 785 Q HA 0.489 5.416 4.340 0.978 0.000 0.268 785 Q C -1.973 173.945 176.000 -0.137 0.000 1.015 785 Q CA -0.592 55.232 55.803 0.035 0.000 0.775 785 Q CB 2.272 31.130 28.738 0.199 0.000 1.256 785 Q HN 0.510 nan 8.270 nan 0.000 0.442 786 V N 4.361 124.176 119.914 -0.164 0.000 2.394 786 V HA 0.420 5.126 4.120 0.978 0.000 0.282 786 V C -0.415 175.508 176.094 -0.285 0.000 1.031 786 V CA -0.585 61.485 62.300 -0.383 0.000 0.881 786 V CB 1.562 33.141 31.823 -0.408 0.000 0.982 786 V HN 0.642 nan 8.190 nan 0.000 0.451 787 V N 5.181 124.900 119.914 -0.325 0.000 2.384 787 V HA 0.410 5.117 4.120 0.978 0.000 0.287 787 V C 0.038 175.995 176.094 -0.228 0.000 1.020 787 V CA -0.887 61.286 62.300 -0.211 0.000 0.850 787 V CB 1.542 33.272 31.823 -0.155 0.000 0.987 787 V HN 0.806 nan 8.190 nan 0.000 0.436 788 N N 5.127 123.729 118.700 -0.165 0.000 2.419 788 N HA 0.505 5.832 4.740 0.978 0.000 0.264 788 N C -0.665 174.795 175.510 -0.083 0.000 1.031 788 N CA -0.125 52.842 53.050 -0.137 0.000 0.951 788 N CB 1.953 40.376 38.487 -0.106 0.000 1.101 788 N HN 0.559 nan 8.380 nan 0.000 0.488 789 I N 0.876 121.414 120.570 -0.054 0.000 2.377 789 I HA 0.267 5.024 4.170 0.978 0.000 0.293 789 I C 0.460 176.616 176.117 0.066 0.000 0.987 789 I CA -0.544 60.775 61.300 0.031 0.000 1.185 789 I CB 1.576 39.668 38.000 0.153 0.000 1.341 789 I HN 0.331 nan 8.210 nan 0.000 0.455 790 E N 5.804 126.000 120.200 -0.006 0.000 2.218 790 E HA 0.300 5.237 4.350 0.978 0.000 0.263 790 E C -1.631 174.849 176.600 -0.200 0.000 0.879 790 E CA -0.667 55.695 56.400 -0.062 0.000 0.762 790 E CB 1.935 31.596 29.700 -0.065 0.000 1.166 790 E HN 0.756 nan 8.360 nan 0.000 0.415 791 C N 7.318 126.382 119.300 -0.393 0.000 2.394 791 C HA 0.332 5.378 4.460 0.978 0.000 0.362 791 C C 1.450 176.259 174.990 -0.303 0.000 1.268 791 C CA -0.597 58.083 59.018 -0.564 0.000 1.828 791 C CB -0.805 26.217 27.740 -1.196 0.000 2.442 791 C HN 0.824 nan 8.230 nan 0.000 0.549 792 I N 3.730 124.173 120.570 -0.210 0.000 2.429 792 I HA 0.126 4.883 4.170 0.978 0.000 0.247 792 I C 1.344 177.415 176.117 -0.077 0.000 1.099 792 I CA 1.025 62.254 61.300 -0.119 0.000 1.422 792 I CB -0.984 36.958 38.000 -0.096 0.000 1.112 792 I HN 0.715 nan 8.210 nan 0.000 0.430 793 S N 0.042 115.714 115.700 -0.046 0.000 2.671 793 S HA 0.255 5.312 4.470 0.978 0.000 0.277 793 S C -1.604 173.053 174.600 0.094 0.000 1.165 793 S CA -0.841 57.361 58.200 0.003 0.000 0.822 793 S CB 1.430 64.633 63.200 0.006 0.000 1.150 793 S HN 0.358 nan 8.310 nan 0.000 0.479 794 D N 1.265 121.705 120.400 0.067 0.000 2.399 794 D HA 0.313 5.540 4.640 0.978 0.000 0.241 794 D C -0.222 176.169 176.300 0.152 0.000 1.133 794 D CA 0.176 54.214 54.000 0.063 0.000 0.890 794 D CB 0.160 40.927 40.800 -0.055 0.000 1.201 794 D HN 0.430 nan 8.370 nan 0.000 0.432 795 F N -2.475 117.461 119.950 -0.024 0.000 2.626 795 F HA 0.520 5.629 4.527 0.970 0.000 0.311 795 F C 0.300 176.112 175.800 0.021 0.000 1.088 795 F CA -0.996 57.003 58.000 -0.002 0.000 0.949 795 F CB 1.709 40.711 39.000 0.003 0.000 1.322 795 F HN 0.156 nan 8.300 nan 0.000 0.461 796 T N -1.404 113.191 114.554 0.068 0.000 3.056 796 T HA 0.130 5.067 4.350 0.978 0.000 0.243 796 T C 0.368 175.140 174.700 0.121 0.000 0.995 796 T CA 0.174 62.278 62.100 0.007 0.000 1.091 796 T CB -0.019 68.853 68.868 0.006 0.000 0.990 796 T HN 0.478 nan 8.240 nan 0.000 0.464 797 E N 1.577 121.887 120.200 0.184 0.000 2.410 797 E HA 0.525 5.461 4.350 0.978 0.000 0.255 797 E C -0.291 176.456 176.600 0.245 0.000 1.194 797 E CA -0.074 56.416 56.400 0.150 0.000 0.955 797 E CB 0.643 30.403 29.700 0.099 0.000 0.988 797 E HN 0.393 nan 8.360 nan 0.000 0.461 798 A N 1.868 124.774 122.820 0.144 0.000 2.374 798 A HA 0.624 5.531 4.320 0.978 0.000 0.317 798 A C -2.424 175.229 177.584 0.115 0.000 1.094 798 A CA -1.566 50.592 52.037 0.202 0.000 0.765 798 A CB 1.008 20.128 19.000 0.199 0.000 1.268 798 A HN 0.272 nan 8.150 nan 0.000 0.438 799 P HA 0.364 nan 4.420 nan 0.000 0.272 799 P C -0.799 176.532 177.300 0.051 0.000 1.230 799 P CA -0.225 62.907 63.100 0.053 0.000 0.788 799 P CB 0.719 32.443 31.700 0.039 0.000 0.949 800 V N 2.454 122.379 119.914 0.017 0.000 2.513 800 V HA 0.321 5.028 4.120 0.978 0.000 0.299 800 V C -0.156 175.935 176.094 -0.004 0.000 1.035 800 V CA -0.620 61.683 62.300 0.005 0.000 0.889 800 V CB 1.507 33.321 31.823 -0.016 0.000 0.988 800 V HN 0.339 nan 8.190 nan 0.000 0.440 801 L N 5.562 126.780 121.223 -0.007 0.000 2.280 801 L HA 0.527 5.454 4.340 0.978 0.000 0.287 801 L C -0.152 176.689 176.870 -0.048 0.000 1.023 801 L CA 0.314 55.147 54.840 -0.012 0.000 0.819 801 L CB 1.015 43.081 42.059 0.011 0.000 1.212 801 L HN 0.734 nan 8.230 nan 0.000 0.420 802 N N 5.586 124.250 118.700 -0.060 0.000 2.408 802 N HA 0.429 5.755 4.740 0.978 0.000 0.280 802 N C -1.493 173.942 175.510 -0.125 0.000 1.002 802 N CA -0.411 52.585 53.050 -0.091 0.000 0.907 802 N CB 1.321 39.758 38.487 -0.083 0.000 1.161 802 N HN 0.564 nan 8.380 nan 0.000 0.488 803 I N 2.184 122.663 120.570 -0.151 0.000 2.436 803 I HA 0.316 5.072 4.170 0.978 0.000 0.289 803 I C -0.202 175.808 176.117 -0.178 0.000 1.010 803 I CA -0.404 60.754 61.300 -0.236 0.000 1.098 803 I CB 1.891 39.760 38.000 -0.219 0.000 1.266 803 I HN 0.365 nan 8.210 nan 0.000 0.434 804 Q N 6.207 125.874 119.800 -0.221 0.000 2.375 804 Q HA 0.840 5.766 4.340 0.978 0.000 0.271 804 Q C -1.306 174.654 176.000 -0.067 0.000 1.074 804 Q CA -0.792 54.926 55.803 -0.141 0.000 0.808 804 Q CB 3.034 31.709 28.738 -0.105 0.000 1.327 804 Q HN 0.628 nan 8.270 nan 0.000 0.441 805 F N -1.844 117.991 119.950 -0.191 0.000 2.773 805 F HA 0.654 5.766 4.527 0.975 0.000 0.314 805 F C -1.673 174.105 175.800 -0.038 0.000 1.160 805 F CA -1.444 56.489 58.000 -0.112 0.000 0.920 805 F CB 1.107 40.053 39.000 -0.091 0.000 1.323 805 F HN 0.178 nan 8.300 nan 0.000 0.457 806 R N 1.367 121.969 120.500 0.170 0.000 2.532 806 R HA 0.479 5.406 4.340 0.978 0.000 0.295 806 R C -2.114 174.359 176.300 0.287 0.000 0.968 806 R CA -0.856 55.264 56.100 0.033 0.000 0.916 806 R CB 1.804 32.094 30.300 -0.017 0.000 1.124 806 R HN 0.955 nan 8.270 nan 0.000 0.463 807 Y N -0.578 119.741 120.300 0.031 0.000 2.330 807 Y HA 0.331 5.470 4.550 0.980 0.000 0.324 807 Y C 0.588 176.539 175.900 0.086 0.000 1.093 807 Y CA 0.040 58.253 58.100 0.188 0.000 1.103 807 Y CB 1.634 40.230 38.460 0.227 0.000 1.183 807 Y HN 0.933 nan 8.280 nan 0.000 0.433 808 G N 3.466 112.029 108.800 -0.395 0.000 2.283 808 G HA2 0.008 4.555 3.960 0.978 0.000 0.280 808 G HA3 0.008 4.555 3.960 0.978 0.000 0.280 808 G C 1.086 175.886 174.900 -0.165 0.000 1.029 808 G CA 0.948 45.832 45.100 -0.360 0.000 0.840 808 G HN 2.235 nan 8.290 nan 0.000 0.505 809 G N -2.170 106.552 108.800 -0.130 0.000 2.162 809 G HA2 0.085 4.632 3.960 0.978 0.000 0.260 809 G HA3 0.085 4.632 3.960 0.978 0.000 0.260 809 G C 0.753 175.534 174.900 -0.198 0.000 0.976 809 G CA 1.582 46.593 45.100 -0.148 0.000 0.655 809 G HN 2.597 nan 8.290 nan 0.000 0.533 810 T N -1.904 112.558 114.554 -0.154 0.000 2.940 810 T HA 0.724 5.661 4.350 0.978 0.000 0.288 810 T C -0.101 174.453 174.700 -0.243 0.000 1.033 810 T CA -0.977 61.030 62.100 -0.155 0.000 1.033 810 T CB 1.791 70.656 68.868 -0.006 0.000 1.079 810 T HN 0.297 nan 8.240 nan 0.000 0.496 811 F N 1.935 121.824 119.950 -0.101 0.000 2.438 811 F HA 0.400 5.514 4.527 0.977 0.000 0.356 811 F C 0.986 176.616 175.800 -0.282 0.000 1.099 811 F CA -0.284 57.612 58.000 -0.175 0.000 1.185 811 F CB 0.980 39.904 39.000 -0.128 0.000 1.115 811 F HN 0.348 nan 8.300 nan 0.000 0.526 812 Q N 2.811 122.398 119.800 -0.356 0.000 2.333 812 Q HA 0.324 5.251 4.340 0.978 0.000 0.267 812 Q C -1.166 174.532 176.000 -0.503 0.000 1.012 812 Q CA -0.855 54.575 55.803 -0.622 0.000 0.824 812 Q CB 2.354 30.199 28.738 -1.487 0.000 1.290 812 Q HN 0.595 nan 8.270 nan 0.000 0.449 813 N N 1.244 119.785 118.700 -0.264 0.000 2.430 813 N HA 0.489 5.815 4.740 0.978 0.000 0.290 813 N C -1.871 173.576 175.510 -0.104 0.000 1.063 813 N CA -0.283 52.669 53.050 -0.164 0.000 0.883 813 N CB 1.565 39.978 38.487 -0.124 0.000 1.465 813 N HN 0.224 nan 8.380 nan 0.000 0.493 814 V N 1.625 121.478 119.914 -0.102 0.000 2.656 814 V HA 0.683 5.389 4.120 0.978 0.000 0.307 814 V C -0.585 175.402 176.094 -0.178 0.000 1.051 814 V CA -0.697 61.514 62.300 -0.148 0.000 0.893 814 V CB 1.815 33.508 31.823 -0.216 0.000 0.999 814 V HN 0.708 nan 8.190 nan 0.000 0.426 815 S N 2.655 118.244 115.700 -0.185 0.000 2.672 815 S HA 0.789 5.846 4.470 0.978 0.000 0.291 815 S C -1.376 173.137 174.600 -0.145 0.000 1.145 815 S CA -0.406 57.712 58.200 -0.138 0.000 1.013 815 S CB 1.599 64.749 63.200 -0.083 0.000 1.017 815 S HN 0.698 nan 8.310 nan 0.000 0.487 816 V N 5.392 125.231 119.914 -0.124 0.000 2.841 816 V HA 0.574 5.281 4.120 0.978 0.000 0.310 816 V C -1.110 174.993 176.094 0.015 0.000 1.090 816 V CA -0.916 61.348 62.300 -0.059 0.000 0.930 816 V CB 2.131 33.888 31.823 -0.110 0.000 1.014 816 V HN 0.884 nan 8.190 nan 0.000 0.425 817 K N 5.236 125.682 120.400 0.076 0.000 2.368 817 K HA 0.408 5.315 4.320 0.978 0.000 0.282 817 K C -0.627 176.132 176.600 0.264 0.000 1.035 817 K CA -0.135 56.228 56.287 0.127 0.000 0.973 817 K CB 0.920 33.429 32.500 0.014 0.000 0.957 817 K HN 0.534 nan 8.250 nan 0.000 0.474 818 L N 5.821 127.181 121.223 0.227 0.000 2.305 818 L HA 0.194 5.121 4.340 0.978 0.000 0.281 818 L C -1.682 175.359 176.870 0.284 0.000 1.085 818 L CA -1.967 52.976 54.840 0.172 0.000 0.813 818 L CB 1.204 43.318 42.059 0.091 0.000 1.157 818 L HN 0.435 nan 8.230 nan 0.000 0.436 819 P HA 0.121 nan 4.420 nan 0.000 0.226 819 P C -0.468 176.833 177.300 0.001 0.000 1.783 819 P CA 0.218 63.173 63.100 -0.241 0.000 0.980 819 P CB -0.410 31.010 31.700 -0.466 0.000 1.967 820 I N 2.004 122.691 120.570 0.195 0.000 2.328 820 I HA 0.231 4.987 4.170 0.978 0.000 0.287 820 I C 0.857 177.223 176.117 0.416 0.000 1.012 820 I CA -0.212 61.251 61.300 0.271 0.000 1.195 820 I CB 1.493 39.668 38.000 0.292 0.000 1.350 820 I HN 0.089 nan 8.210 nan 0.000 0.464 821 T N 2.276 116.975 114.554 0.241 0.000 2.924 821 T HA 0.331 5.267 4.350 0.978 0.000 0.291 821 T C 0.659 175.360 174.700 0.001 0.000 1.045 821 T CA -0.834 61.362 62.100 0.161 0.000 1.015 821 T CB 2.163 71.050 68.868 0.032 0.000 1.103 821 T HN 0.356 nan 8.240 nan 0.000 0.496 822 L N 1.823 122.805 121.223 -0.402 0.000 2.043 822 L HA -0.135 4.792 4.340 0.978 0.000 0.212 822 L C 2.374 179.066 176.870 -0.297 0.000 1.075 822 L CA 2.299 56.878 54.840 -0.436 0.000 0.752 822 L CB -1.065 40.623 42.059 -0.617 0.000 0.891 822 L HN 0.898 nan 8.230 nan 0.000 0.432 823 N N -1.236 117.191 118.700 -0.455 0.000 2.443 823 N HA -0.213 5.114 4.740 0.978 0.000 0.184 823 N C 1.259 176.450 175.510 -0.532 0.000 1.037 823 N CA 0.816 53.474 53.050 -0.654 0.000 0.896 823 N CB -0.447 37.297 38.487 -1.240 0.000 0.959 823 N HN 0.369 nan 8.380 nan 0.000 0.442 824 K N 0.411 120.402 120.400 -0.681 0.000 2.362 824 K HA -0.026 4.881 4.320 0.978 0.000 0.200 824 K C 0.390 176.295 176.600 -1.159 0.000 1.046 824 K CA 0.453 56.035 56.287 -1.173 0.000 0.952 824 K CB -0.309 30.966 32.500 -2.042 0.000 0.753 824 K HN 0.347 nan 8.250 nan 0.000 0.466 825 F N -0.279 119.499 119.950 -0.287 0.000 2.730 825 F HA 0.246 5.359 4.527 0.977 0.000 0.295 825 F C 0.433 176.209 175.800 -0.040 0.000 1.143 825 F CA -0.711 57.243 58.000 -0.077 0.000 1.367 825 F CB -0.293 38.704 39.000 -0.005 0.000 0.970 825 F HN -0.194 nan 8.300 nan 0.000 0.514 826 F N 1.393 121.305 119.950 -0.063 0.000 2.429 826 F HA 0.223 5.332 4.527 0.970 0.000 0.348 826 F C 0.593 176.419 175.800 0.042 0.000 1.109 826 F CA -0.436 57.535 58.000 -0.049 0.000 1.232 826 F CB 0.729 39.652 39.000 -0.128 0.000 1.157 826 F HN -0.042 nan 8.300 nan 0.000 0.564 827 Q N 7.182 127.214 119.800 0.387 0.000 2.357 827 Q HA 0.342 5.268 4.340 0.978 0.000 0.266 827 Q C -2.655 173.457 176.000 0.188 0.000 1.021 827 Q CA -2.384 53.588 55.803 0.280 0.000 0.784 827 Q CB 1.736 30.683 28.738 0.349 0.000 1.243 827 Q HN 0.197 nan 8.270 nan 0.000 0.465 828 P HA 0.041 nan 4.420 nan 0.000 0.271 828 P C -0.913 176.415 177.300 0.046 0.000 1.216 828 P CA 0.057 63.154 63.100 -0.006 0.000 0.771 828 P CB 0.983 32.663 31.700 -0.034 0.000 0.864 829 T N -0.324 114.255 114.554 0.042 0.000 2.892 829 T HA 0.311 5.248 4.350 0.978 0.000 0.311 829 T C -0.095 174.641 174.700 0.060 0.000 1.033 829 T CA -0.847 61.293 62.100 0.067 0.000 0.991 829 T CB 0.627 69.547 68.868 0.088 0.000 0.981 829 T HN 0.197 nan 8.240 nan 0.000 0.457 830 E N 4.369 124.598 120.200 0.048 0.000 2.354 830 E HA 0.507 5.444 4.350 0.978 0.000 0.269 830 E C 0.279 176.911 176.600 0.054 0.000 1.036 830 E CA -0.239 56.185 56.400 0.040 0.000 0.876 830 E CB 1.410 31.127 29.700 0.029 0.000 1.009 830 E HN 0.930 nan 8.360 nan 0.000 0.416 831 M N -1.349 118.284 119.600 0.054 0.000 2.694 831 M HA 0.609 5.676 4.480 0.978 0.000 0.276 831 M C -1.342 174.989 176.300 0.052 0.000 1.167 831 M CA -1.024 54.315 55.300 0.065 0.000 0.849 831 M CB 1.554 34.213 32.600 0.099 0.000 1.705 831 M HN 0.308 nan 8.290 nan 0.000 0.504 832 A N 1.345 124.197 122.820 0.053 0.000 2.366 832 A HA 0.524 5.430 4.320 0.978 0.000 0.249 832 A C 1.183 178.804 177.584 0.061 0.000 1.084 832 A CA 0.154 52.217 52.037 0.044 0.000 0.794 832 A CB 0.332 19.362 19.000 0.050 0.000 1.034 832 A HN 1.273 nan 8.150 nan 0.000 0.491 833 S N 0.506 116.229 115.700 0.040 0.000 2.387 833 S HA -0.288 4.768 4.470 0.978 0.000 0.230 833 S C 1.738 176.449 174.600 0.185 0.000 1.035 833 S CA 1.708 59.934 58.200 0.044 0.000 1.014 833 S CB -0.521 62.731 63.200 0.085 0.000 0.836 833 S HN 0.884 nan 8.310 nan 0.000 0.466 834 Q N 1.507 121.424 119.800 0.195 0.000 2.119 834 Q HA -0.161 4.765 4.340 0.978 0.000 0.201 834 Q C 1.137 177.254 176.000 0.195 0.000 0.972 834 Q CA 1.775 57.717 55.803 0.231 0.000 0.847 834 Q CB -0.849 27.978 28.738 0.149 0.000 0.903 834 Q HN 0.485 nan 8.270 nan 0.000 0.433 835 D N 0.307 120.790 120.400 0.139 0.000 2.144 835 D HA -0.072 5.155 4.640 0.978 0.000 0.200 835 D C 1.698 178.056 176.300 0.097 0.000 0.978 835 D CA 0.724 54.788 54.000 0.107 0.000 0.833 835 D CB -0.406 40.445 40.800 0.085 0.000 0.961 835 D HN 0.266 nan 8.370 nan 0.000 0.470 836 F N 0.432 120.357 119.950 -0.040 0.000 2.102 836 F HA -0.170 4.943 4.527 0.976 0.000 0.298 836 F C 2.057 177.810 175.800 -0.079 0.000 1.105 836 F CA 1.358 59.284 58.000 -0.124 0.000 1.239 836 F CB -0.423 38.372 39.000 -0.342 0.000 0.991 836 F HN -0.146 nan 8.300 nan 0.000 0.474 837 F N 0.371 120.473 119.950 0.254 0.000 2.234 837 F HA -0.204 4.910 4.527 0.979 0.000 0.299 837 F C 2.668 178.535 175.800 0.111 0.000 1.087 837 F CA 1.432 59.544 58.000 0.187 0.000 1.340 837 F CB -0.665 38.434 39.000 0.166 0.000 1.031 837 F HN 0.066 nan 8.300 nan 0.000 0.500 838 Q N 0.570 120.505 119.800 0.224 0.000 2.061 838 Q HA -0.219 4.708 4.340 0.978 0.000 0.204 838 Q C 2.256 178.298 176.000 0.069 0.000 0.984 838 Q CA 1.738 57.621 55.803 0.134 0.000 0.846 838 Q CB -0.015 28.783 28.738 0.099 0.000 0.902 838 Q HN 0.330 nan 8.270 nan 0.000 0.421 839 R N -0.595 119.900 120.500 -0.008 0.000 2.090 839 R HA -0.128 4.798 4.340 0.978 0.000 0.228 839 R C 2.073 178.330 176.300 -0.072 0.000 1.110 839 R CA 1.286 57.344 56.100 -0.070 0.000 0.973 839 R CB -0.466 29.754 30.300 -0.135 0.000 0.869 839 R HN 0.513 nan 8.270 nan 0.000 0.440 840 W N 2.262 123.373 121.300 -0.315 0.000 2.342 840 W HA -0.183 5.061 4.660 0.974 0.000 0.297 840 W C 0.562 177.051 176.519 -0.049 0.000 1.213 840 W CA 1.369 58.577 57.345 -0.229 0.000 1.251 840 W CB 0.082 29.442 29.460 -0.167 0.000 1.136 840 W HN 0.010 nan 8.180 nan 0.000 0.526 841 K N 0.335 120.842 120.400 0.177 0.000 2.458 841 K HA -0.027 4.880 4.320 0.978 0.000 0.194 841 K C 1.466 178.072 176.600 0.010 0.000 1.024 841 K CA 0.231 56.578 56.287 0.100 0.000 1.108 841 K CB 0.015 32.620 32.500 0.175 0.000 0.846 841 K HN 0.221 nan 8.250 nan 0.000 0.518 842 Q N 0.668 120.450 119.800 -0.030 0.000 2.360 842 Q HA 0.142 5.069 4.340 0.978 0.000 0.202 842 Q C -0.102 175.854 176.000 -0.073 0.000 0.915 842 Q CA -0.148 55.632 55.803 -0.038 0.000 0.943 842 Q CB 0.435 29.154 28.738 -0.031 0.000 1.064 842 Q HN 0.257 nan 8.270 nan 0.000 0.511 843 L N 0.617 121.764 121.223 -0.126 0.000 2.360 843 L HA 0.076 5.003 4.340 0.978 0.000 0.276 843 L C 0.605 177.414 176.870 -0.103 0.000 1.121 843 L CA 0.221 54.972 54.840 -0.148 0.000 0.845 843 L CB 0.805 42.711 42.059 -0.255 0.000 1.143 843 L HN 0.071 nan 8.230 nan 0.000 0.452 844 S N 2.004 117.659 115.700 -0.076 0.000 2.731 844 S HA 0.124 5.180 4.470 0.978 0.000 0.244 844 S C 0.681 175.252 174.600 -0.049 0.000 1.084 844 S CA -0.316 57.853 58.200 -0.052 0.000 0.877 844 S CB -0.283 62.895 63.200 -0.036 0.000 0.798 844 S HN 0.669 nan 8.310 nan 0.000 0.496 845 N N 4.612 123.282 118.700 -0.051 0.000 2.427 845 N HA 0.202 5.528 4.740 0.978 0.000 0.269 845 N C -1.535 173.945 175.510 -0.050 0.000 1.235 845 N CA -1.724 51.300 53.050 -0.043 0.000 0.934 845 N CB 1.122 39.584 38.487 -0.041 0.000 1.121 845 N HN 0.122 nan 8.380 nan 0.000 0.480 846 P HA -0.160 nan 4.420 nan 0.000 0.220 846 P C 0.594 177.873 177.300 -0.035 0.000 1.148 846 P CA 1.177 64.255 63.100 -0.037 0.000 0.803 846 P CB 0.422 32.109 31.700 -0.022 0.000 0.782 847 Q N -0.028 119.754 119.800 -0.030 0.000 2.291 847 Q HA -0.115 4.811 4.340 0.978 0.000 0.205 847 Q C 1.993 177.972 176.000 -0.035 0.000 0.970 847 Q CA 1.042 56.830 55.803 -0.026 0.000 0.876 847 Q CB -0.390 28.335 28.738 -0.022 0.000 0.935 847 Q HN 0.558 nan 8.270 nan 0.000 0.455 848 Q N 0.411 120.181 119.800 -0.051 0.000 2.451 848 Q HA 0.022 4.949 4.340 0.978 0.000 0.206 848 Q C 0.211 176.162 176.000 -0.083 0.000 0.947 848 Q CA 0.125 55.890 55.803 -0.064 0.000 0.937 848 Q CB 0.374 29.066 28.738 -0.077 0.000 1.025 848 Q HN 0.277 nan 8.270 nan 0.000 0.511 849 E N 0.774 120.927 120.200 -0.079 0.000 2.133 849 E HA 0.349 5.285 4.350 0.978 0.000 0.274 849 E C -1.501 175.085 176.600 -0.025 0.000 0.930 849 E CA -0.460 55.890 56.400 -0.083 0.000 0.770 849 E CB 1.338 30.975 29.700 -0.105 0.000 1.104 849 E HN -0.155 nan 8.360 nan 0.000 0.403 850 V N 5.037 124.953 119.914 0.003 0.000 2.483 850 V HA 0.281 4.988 4.120 0.978 0.000 0.297 850 V C -0.474 175.661 176.094 0.069 0.000 1.027 850 V CA -0.762 61.558 62.300 0.032 0.000 0.855 850 V CB 1.648 33.489 31.823 0.029 0.000 0.995 850 V HN 0.736 nan 8.190 nan 0.000 0.424 851 Q N 3.066 122.913 119.800 0.079 0.000 2.306 851 Q HA 0.592 5.519 4.340 0.978 0.000 0.265 851 Q C -0.892 175.181 176.000 0.121 0.000 1.022 851 Q CA -0.758 55.112 55.803 0.112 0.000 0.853 851 Q CB 2.574 31.378 28.738 0.110 0.000 1.327 851 Q HN 0.673 nan 8.270 nan 0.000 0.449 852 N N 1.815 120.617 118.700 0.171 0.000 2.478 852 N HA 0.391 5.718 4.740 0.978 0.000 0.291 852 N C -1.903 173.799 175.510 0.320 0.000 1.090 852 N CA -0.309 52.875 53.050 0.224 0.000 0.911 852 N CB 1.186 39.798 38.487 0.207 0.000 1.546 852 N HN 0.537 nan 8.380 nan 0.000 0.500 853 I N 4.508 125.226 120.570 0.247 0.000 2.355 853 I HA 0.468 5.225 4.170 0.978 0.000 0.288 853 I C -0.810 175.442 176.117 0.225 0.000 0.999 853 I CA -0.845 60.547 61.300 0.153 0.000 1.163 853 I CB 0.324 38.368 38.000 0.073 0.000 1.316 853 I HN 0.470 nan 8.210 nan 0.000 0.454 854 F N 4.166 124.173 119.950 0.095 0.000 2.643 854 F HA 0.613 5.739 4.527 0.997 0.000 0.314 854 F C -0.851 175.023 175.800 0.123 0.000 1.096 854 F CA -1.333 56.722 58.000 0.093 0.000 0.953 854 F CB 1.022 40.074 39.000 0.088 0.000 1.345 854 F HN 0.065 nan 8.300 nan 0.000 0.468 855 K N 1.844 122.392 120.400 0.247 0.000 2.322 855 K HA 0.540 5.447 4.320 0.978 0.000 0.283 855 K C -0.083 176.682 176.600 0.275 0.000 1.042 855 K CA -0.338 56.036 56.287 0.146 0.000 0.958 855 K CB 1.374 33.944 32.500 0.117 0.000 0.984 855 K HN 0.882 nan 8.250 nan 0.000 0.473 856 A N 3.350 126.282 122.820 0.185 0.000 2.546 856 A HA -0.026 4.880 4.320 0.978 0.000 0.243 856 A C 0.497 178.202 177.584 0.203 0.000 1.063 856 A CA 0.422 52.665 52.037 0.343 0.000 0.757 856 A CB 0.121 19.259 19.000 0.229 0.000 0.991 856 A HN 0.804 nan 8.150 nan 0.000 0.503 857 K N 0.833 121.316 120.400 0.139 0.000 2.358 857 K HA 0.131 5.037 4.320 0.978 0.000 0.197 857 K C -0.291 176.051 176.600 -0.431 0.000 1.025 857 K CA 0.345 56.526 56.287 -0.177 0.000 1.104 857 K CB 0.211 32.525 32.500 -0.311 0.000 0.855 857 K HN 0.831 nan 8.250 nan 0.000 0.531 858 H N -0.543 118.635 119.070 0.180 0.000 3.016 858 H HA 0.268 5.400 4.556 0.961 0.000 0.362 858 H C -2.712 172.709 175.328 0.155 0.000 1.233 858 H CA -2.590 53.535 56.048 0.128 0.000 1.124 858 H CB 0.977 30.792 29.762 0.087 0.000 1.850 858 H HN -0.227 nan 8.280 nan 0.000 0.549 859 P HA 0.015 nan 4.420 nan 0.000 0.263 859 P C 0.113 177.538 177.300 0.208 0.000 1.175 859 P CA 0.398 63.596 63.100 0.163 0.000 0.761 859 P CB 0.484 32.252 31.700 0.114 0.000 0.794 860 M N 1.905 121.604 119.600 0.166 0.000 3.690 860 M HA 0.094 5.161 4.480 0.978 0.000 0.209 860 M C 0.104 176.497 176.300 0.156 0.000 1.403 860 M CA 0.044 55.463 55.300 0.199 0.000 1.621 860 M CB -0.826 31.798 32.600 0.040 0.000 1.056 860 M HN 0.265 nan 8.290 nan 0.000 0.593 861 D N 0.203 120.698 120.400 0.159 0.000 2.317 861 D HA 0.097 5.324 4.640 0.978 0.000 0.252 861 D C 0.969 177.347 176.300 0.130 0.000 1.174 861 D CA 0.073 54.143 54.000 0.116 0.000 0.866 861 D CB 1.225 42.075 40.800 0.083 0.000 1.127 861 D HN 0.263 nan 8.370 nan 0.000 0.467 862 T N 3.018 117.657 114.554 0.141 0.000 2.624 862 T HA -0.203 4.734 4.350 0.978 0.000 0.268 862 T C 1.478 176.261 174.700 0.139 0.000 1.041 862 T CA 1.133 63.352 62.100 0.198 0.000 1.159 862 T CB -0.118 68.863 68.868 0.187 0.000 0.863 862 T HN 0.497 nan 8.240 nan 0.000 0.434 863 E N 0.627 120.882 120.200 0.092 0.000 2.077 863 E HA 0.000 4.937 4.350 0.978 0.000 0.193 863 E C 2.298 178.915 176.600 0.028 0.000 0.989 863 E CA 0.727 57.163 56.400 0.060 0.000 0.800 863 E CB -0.438 29.287 29.700 0.042 0.000 0.746 863 E HN 0.529 nan 8.360 nan 0.000 0.452 864 I N 0.968 121.554 120.570 0.026 0.000 2.286 864 I HA -0.236 4.521 4.170 0.978 0.000 0.248 864 I C 2.288 178.404 176.117 -0.002 0.000 1.115 864 I CA 1.158 62.456 61.300 -0.003 0.000 1.392 864 I CB -0.336 37.662 38.000 -0.003 0.000 1.065 864 I HN 0.058 nan 8.210 nan 0.000 0.418 865 T N 0.717 115.292 114.554 0.035 0.000 2.684 865 T HA -0.213 4.724 4.350 0.978 0.000 0.267 865 T C 1.901 176.506 174.700 -0.159 0.000 1.036 865 T CA 1.421 63.537 62.100 0.026 0.000 1.148 865 T CB -0.171 68.549 68.868 -0.246 0.000 0.863 865 T HN 0.301 nan 8.240 nan 0.000 0.436 866 K N 1.094 121.393 120.400 -0.168 0.000 2.032 866 K HA -0.037 4.870 4.320 0.978 0.000 0.209 866 K C 2.613 179.194 176.600 -0.033 0.000 1.048 866 K CA 1.342 57.583 56.287 -0.076 0.000 0.927 866 K CB -0.313 32.218 32.500 0.052 0.000 0.712 866 K HN 0.292 nan 8.250 nan 0.000 0.441 867 A N 1.455 124.259 122.820 -0.027 0.000 2.015 867 A HA -0.168 4.738 4.320 0.978 0.000 0.219 867 A C 1.863 179.422 177.584 -0.042 0.000 1.163 867 A CA 1.395 53.415 52.037 -0.029 0.000 0.646 867 A CB -0.203 18.776 19.000 -0.035 0.000 0.806 867 A HN 0.186 nan 8.150 nan 0.000 0.448 868 K N -0.501 119.860 120.400 -0.065 0.000 2.031 868 K HA 0.059 4.965 4.320 0.978 0.000 0.205 868 K C 1.736 178.334 176.600 -0.005 0.000 1.049 868 K CA 1.292 57.514 56.287 -0.108 0.000 0.939 868 K CB -0.266 32.045 32.500 -0.315 0.000 0.717 868 K HN 0.501 nan 8.250 nan 0.000 0.438 869 I N 1.040 121.633 120.570 0.038 0.000 2.226 869 I HA -0.292 4.464 4.170 0.978 0.000 0.245 869 I C 2.177 178.339 176.117 0.077 0.000 1.100 869 I CA 1.261 62.605 61.300 0.074 0.000 1.374 869 I CB -0.209 37.800 38.000 0.014 0.000 1.057 869 I HN 0.142 nan 8.210 nan 0.000 0.413 870 I N 0.552 121.138 120.570 0.027 0.000 2.179 870 I HA -0.215 4.542 4.170 0.978 0.000 0.242 870 I C 2.647 178.773 176.117 0.015 0.000 1.088 870 I CA 1.695 62.999 61.300 0.007 0.000 1.357 870 I CB -0.894 37.107 38.000 0.002 0.000 1.051 870 I HN 0.272 nan 8.210 nan 0.000 0.409 871 G N 0.281 109.096 108.800 0.024 0.000 2.432 871 G HA2 -0.293 4.253 3.960 0.978 0.000 0.219 871 G HA3 -0.293 4.253 3.960 0.978 0.000 0.219 871 G C 1.581 176.518 174.900 0.062 0.000 1.135 871 G CA 0.210 45.323 45.100 0.021 0.000 0.767 871 G HN 0.275 nan 8.290 nan 0.000 0.550 872 F N 1.683 121.598 119.950 -0.058 0.000 2.216 872 F HA 0.142 5.238 4.527 0.947 0.000 0.300 872 F C 2.164 177.980 175.800 0.027 0.000 1.085 872 F CA 1.742 59.732 58.000 -0.017 0.000 1.326 872 F CB 0.193 39.197 39.000 0.006 0.000 1.027 872 F HN 0.297 nan 8.300 nan 0.000 0.497 873 G N -1.250 107.514 108.800 -0.059 0.000 2.797 873 G HA2 -0.157 4.390 3.960 0.978 0.000 0.195 873 G HA3 -0.157 4.390 3.960 0.978 0.000 0.195 873 G C 0.520 175.075 174.900 -0.575 0.000 1.026 873 G CA 0.105 45.088 45.100 -0.196 0.000 0.759 873 G HN 0.709 nan 8.290 nan 0.000 0.475 874 S N 0.931 116.077 115.700 -0.923 0.000 2.634 874 S HA 0.763 5.820 4.470 0.978 0.000 0.261 874 S C 0.730 175.150 174.600 -0.300 0.000 1.271 874 S CA 0.727 58.416 58.200 -0.853 0.000 0.985 874 S CB 1.474 64.248 63.200 -0.710 0.000 0.968 874 S HN 1.908 nan 8.310 nan 0.000 0.568 875 A N 0.414 123.127 122.820 -0.180 0.000 2.371 875 A HA 0.548 5.455 4.320 0.978 0.000 0.257 875 A C -0.327 177.226 177.584 -0.053 0.000 1.089 875 A CA -0.622 51.371 52.037 -0.073 0.000 0.794 875 A CB -0.097 18.886 19.000 -0.028 0.000 1.029 875 A HN 1.022 nan 8.150 nan 0.000 0.488 876 L N 2.926 124.134 121.223 -0.026 0.000 2.265 876 L HA 0.550 5.476 4.340 0.978 0.000 0.289 876 L C -0.975 175.882 176.870 -0.023 0.000 1.033 876 L CA 0.061 54.899 54.840 -0.003 0.000 0.814 876 L CB 0.448 42.523 42.059 0.028 0.000 1.203 876 L HN 0.522 nan 8.230 nan 0.000 0.423 877 L N 5.895 127.078 121.223 -0.066 0.000 2.295 877 L HA 0.520 5.446 4.340 0.978 0.000 0.281 877 L C 0.012 176.789 176.870 -0.155 0.000 1.018 877 L CA -0.548 54.217 54.840 -0.124 0.000 0.841 877 L CB 0.823 42.755 42.059 -0.211 0.000 1.218 877 L HN 0.566 nan 8.230 nan 0.000 0.424 878 E N 2.233 122.368 120.200 -0.107 0.000 2.280 878 E HA 0.300 5.236 4.350 0.978 0.000 0.261 878 E C -0.066 176.457 176.600 -0.129 0.000 1.088 878 E CA -0.608 55.718 56.400 -0.123 0.000 0.915 878 E CB 1.154 30.806 29.700 -0.081 0.000 1.141 878 E HN 0.538 nan 8.360 nan 0.000 0.433 879 E N -1.437 118.689 120.200 -0.123 0.000 3.763 879 E HA -0.187 4.749 4.350 0.978 0.000 0.319 879 E C 0.557 177.092 176.600 -0.108 0.000 0.804 879 E CA 0.583 56.928 56.400 -0.092 0.000 1.196 879 E CB -1.418 28.244 29.700 -0.063 0.000 1.607 879 E HN 0.318 nan 8.360 nan 0.000 0.431 880 V N -0.263 119.533 119.914 -0.197 0.000 2.735 880 V HA 0.045 4.752 4.120 0.978 0.000 0.234 880 V C 0.892 176.907 176.094 -0.131 0.000 1.121 880 V CA 0.786 62.914 62.300 -0.286 0.000 1.160 880 V CB 0.146 31.549 31.823 -0.701 0.000 0.908 880 V HN 0.242 nan 8.190 nan 0.000 0.495 881 D N 1.060 121.337 120.400 -0.204 0.000 2.383 881 D HA 0.102 5.328 4.640 0.978 0.000 0.252 881 D C -1.714 174.552 176.300 -0.057 0.000 1.166 881 D CA -1.542 52.406 54.000 -0.087 0.000 0.879 881 D CB 1.894 42.588 40.800 -0.176 0.000 1.164 881 D HN 0.065 nan 8.370 nan 0.000 0.462 882 P HA -0.125 nan 4.420 nan 0.000 0.217 882 P C 0.229 177.487 177.300 -0.071 0.000 1.148 882 P CA 0.663 63.739 63.100 -0.040 0.000 0.828 882 P CB 0.150 31.823 31.700 -0.044 0.000 0.783 883 N N 0.222 118.869 118.700 -0.088 0.000 2.401 883 N HA 0.024 5.351 4.740 0.978 0.000 0.255 883 N C -1.454 173.964 175.510 -0.154 0.000 1.110 883 N CA -1.861 51.124 53.050 -0.108 0.000 0.949 883 N CB 0.549 38.973 38.487 -0.105 0.000 1.110 883 N HN 0.052 nan 8.380 nan 0.000 0.490 884 P HA -0.033 nan 4.420 nan 0.000 0.230 884 P C 0.529 177.660 177.300 -0.281 0.000 1.158 884 P CA 0.542 63.528 63.100 -0.191 0.000 0.769 884 P CB 0.293 31.912 31.700 -0.134 0.000 0.807 885 A N -0.981 121.682 122.820 -0.261 0.000 2.169 885 A HA 0.034 4.940 4.320 0.978 0.000 0.212 885 A C 1.150 178.421 177.584 -0.522 0.000 1.153 885 A CA 0.264 52.112 52.037 -0.315 0.000 0.756 885 A CB -0.644 18.252 19.000 -0.173 0.000 0.813 885 A HN 0.184 nan 8.150 nan 0.000 0.471 886 N N -0.966 117.454 118.700 -0.467 0.000 2.434 886 N HA 0.589 5.915 4.740 0.978 0.000 0.266 886 N C -1.051 174.003 175.510 -0.760 0.000 1.223 886 N CA 0.019 52.802 53.050 -0.445 0.000 0.972 886 N CB 0.345 38.701 38.487 -0.219 0.000 1.207 886 N HN 0.149 nan 8.380 nan 0.000 0.525 887 F N -0.584 119.302 119.950 -0.106 0.000 2.551 887 F HA 0.527 5.645 4.527 0.985 0.000 0.316 887 F C -0.099 175.609 175.800 -0.153 0.000 1.089 887 F CA -0.865 57.063 58.000 -0.119 0.000 0.915 887 F CB 1.540 40.481 39.000 -0.099 0.000 1.186 887 F HN -0.084 nan 8.300 nan 0.000 0.456 888 V N 1.469 121.356 119.914 -0.046 0.000 2.656 888 V HA 0.906 5.613 4.120 0.978 0.000 0.307 888 V C -0.132 175.900 176.094 -0.103 0.000 1.051 888 V CA -0.706 61.477 62.300 -0.196 0.000 0.893 888 V CB 1.882 33.363 31.823 -0.570 0.000 0.999 888 V HN 0.944 nan 8.190 nan 0.000 0.426 889 G N 2.050 110.847 108.800 -0.004 0.000 2.574 889 G HA2 0.891 5.438 3.960 0.978 0.000 0.299 889 G HA3 0.891 5.438 3.960 0.978 0.000 0.299 889 G C -1.227 173.783 174.900 0.182 0.000 1.298 889 G CA -0.312 44.818 45.100 0.050 0.000 0.952 889 G HN 1.231 nan 8.290 nan 0.000 0.477 890 A N -0.494 122.394 122.820 0.113 0.000 2.547 890 A HA 1.003 5.910 4.320 0.978 0.000 0.297 890 A C -0.143 177.469 177.584 0.046 0.000 1.056 890 A CA 0.065 52.212 52.037 0.184 0.000 0.688 890 A CB 1.784 20.951 19.000 0.279 0.000 1.282 890 A HN 2.265 nan 8.150 nan 0.000 0.400 891 G N -0.133 108.753 108.800 0.143 0.000 2.506 891 G HA2 0.565 5.112 3.960 0.978 0.000 0.292 891 G HA3 0.565 5.112 3.960 0.978 0.000 0.292 891 G C -1.788 173.328 174.900 0.360 0.000 1.425 891 G CA -0.549 44.663 45.100 0.187 0.000 0.788 891 G HN 0.809 nan 8.290 nan 0.000 0.490 892 I N 0.911 121.640 120.570 0.264 0.000 2.433 892 I HA 0.379 5.135 4.170 0.978 0.000 0.292 892 I C -0.352 175.628 176.117 -0.229 0.000 1.001 892 I CA -0.944 60.339 61.300 -0.029 0.000 1.119 892 I CB 1.947 39.819 38.000 -0.215 0.000 1.289 892 I HN 0.174 nan 8.210 nan 0.000 0.438 893 I N 5.747 126.112 120.570 -0.341 0.000 2.352 893 I HA 0.189 4.946 4.170 0.978 0.000 0.290 893 I C 0.065 176.010 176.117 -0.286 0.000 1.036 893 I CA -0.241 60.809 61.300 -0.416 0.000 1.336 893 I CB 0.359 38.103 38.000 -0.428 0.000 1.407 893 I HN 0.423 nan 8.210 nan 0.000 0.497 894 H N 4.604 123.691 119.070 0.029 0.000 2.488 894 H HA 0.467 5.609 4.556 0.977 0.000 0.322 894 H C 0.285 175.600 175.328 -0.022 0.000 1.078 894 H CA -0.212 55.861 56.048 0.043 0.000 1.260 894 H CB 1.652 31.476 29.762 0.103 0.000 1.425 894 H HN 0.596 nan 8.280 nan 0.000 0.471 895 T N -0.914 113.687 114.554 0.078 0.000 2.864 895 T HA 0.210 5.147 4.350 0.978 0.000 0.299 895 T C 1.172 175.863 174.700 -0.016 0.000 1.166 895 T CA -1.075 60.998 62.100 -0.045 0.000 1.007 895 T CB 2.698 71.528 68.868 -0.064 0.000 1.219 895 T HN 0.502 nan 8.240 nan 0.000 0.506 896 K N 0.251 120.619 120.400 -0.054 0.000 2.074 896 K HA -0.152 4.755 4.320 0.978 0.000 0.209 896 K C 1.861 178.451 176.600 -0.017 0.000 1.048 896 K CA 2.379 58.645 56.287 -0.035 0.000 0.926 896 K CB -0.748 31.723 32.500 -0.050 0.000 0.713 896 K HN 0.844 nan 8.250 nan 0.000 0.444 897 T N -2.370 112.172 114.554 -0.019 0.000 3.081 897 T HA 0.077 5.013 4.350 0.978 0.000 0.250 897 T C 0.252 174.951 174.700 -0.001 0.000 1.100 897 T CA 0.115 62.209 62.100 -0.010 0.000 1.038 897 T CB 0.116 68.975 68.868 -0.015 0.000 0.962 897 T HN 0.200 nan 8.240 nan 0.000 0.516 898 T N 0.730 115.287 114.554 0.006 0.000 3.047 898 T HA 0.475 5.412 4.350 0.978 0.000 0.340 898 T C -2.024 172.692 174.700 0.026 0.000 1.421 898 T CA -1.127 60.979 62.100 0.011 0.000 1.090 898 T CB 1.964 70.829 68.868 -0.005 0.000 1.292 898 T HN -0.040 nan 8.240 nan 0.000 0.480 899 Q N 1.740 121.561 119.800 0.035 0.000 2.333 899 Q HA 0.610 5.537 4.340 0.978 0.000 0.265 899 Q C -0.906 175.081 176.000 -0.023 0.000 0.989 899 Q CA -0.596 55.231 55.803 0.039 0.000 0.842 899 Q CB 1.732 30.538 28.738 0.113 0.000 1.262 899 Q HN 0.692 nan 8.270 nan 0.000 0.451 900 I N 1.074 121.599 120.570 -0.076 0.000 2.339 900 I HA 0.392 5.148 4.170 0.978 0.000 0.290 900 I C 0.823 176.901 176.117 -0.065 0.000 0.994 900 I CA -0.392 60.865 61.300 -0.071 0.000 1.191 900 I CB 1.865 39.812 38.000 -0.087 0.000 1.343 900 I HN 0.549 nan 8.210 nan 0.000 0.458 901 G N 5.214 113.998 108.800 -0.026 0.000 2.370 901 G HA2 0.465 5.012 3.960 0.978 0.000 0.272 901 G HA3 0.465 5.012 3.960 0.978 0.000 0.272 901 G C -0.766 174.156 174.900 0.037 0.000 1.208 901 G CA -0.124 44.982 45.100 0.010 0.000 0.856 901 G HN 0.674 nan 8.290 nan 0.000 0.500 902 C N 2.425 121.798 119.300 0.122 0.000 2.547 902 C HA 0.708 5.754 4.460 0.978 0.000 0.313 902 C C -0.058 175.075 174.990 0.239 0.000 1.191 902 C CA -0.727 58.404 59.018 0.188 0.000 1.474 902 C CB 0.554 28.480 27.740 0.310 0.000 2.081 902 C HN 0.629 nan 8.230 nan 0.000 0.476 903 L N 3.727 125.092 121.223 0.237 0.000 2.370 903 L HA 0.890 5.816 4.340 0.978 0.000 0.266 903 L C -0.872 176.295 176.870 0.496 0.000 1.002 903 L CA -0.664 54.409 54.840 0.389 0.000 0.818 903 L CB 1.690 43.943 42.059 0.324 0.000 1.325 903 L HN 0.636 nan 8.230 nan 0.000 0.418 904 L N 0.442 122.001 121.223 0.561 0.000 2.466 904 L HA 0.761 5.688 4.340 0.978 0.000 0.258 904 L C -0.981 176.087 176.870 0.330 0.000 0.973 904 L CA -0.630 54.481 54.840 0.452 0.000 0.826 904 L CB 2.112 44.350 42.059 0.298 0.000 1.372 904 L HN 0.609 nan 8.230 nan 0.000 0.409 905 R N 2.155 122.824 120.500 0.280 0.000 2.532 905 R HA 0.794 5.721 4.340 0.978 0.000 0.297 905 R C -2.111 174.260 176.300 0.119 0.000 0.984 905 R CA -0.785 55.379 56.100 0.105 0.000 0.884 905 R CB 1.954 32.266 30.300 0.021 0.000 1.182 905 R HN 0.848 nan 8.270 nan 0.000 0.442 906 L N 3.512 124.787 121.223 0.087 0.000 2.343 906 L HA 0.447 5.373 4.340 0.978 0.000 0.278 906 L C -1.226 175.715 176.870 0.119 0.000 0.996 906 L CA -0.055 54.837 54.840 0.086 0.000 0.831 906 L CB 1.830 43.885 42.059 -0.006 0.000 1.232 906 L HN 0.645 nan 8.230 nan 0.000 0.413 907 E N 6.820 127.077 120.200 0.094 0.000 2.141 907 E HA 0.410 5.347 4.350 0.978 0.000 0.259 907 E C -2.457 174.163 176.600 0.033 0.000 0.883 907 E CA -1.819 54.608 56.400 0.045 0.000 0.744 907 E CB 1.201 30.906 29.700 0.007 0.000 1.150 907 E HN 0.439 nan 8.360 nan 0.000 0.420 908 P HA 0.118 nan 4.420 nan 0.000 0.282 908 P C -0.760 176.395 177.300 -0.242 0.000 1.249 908 P CA -0.647 62.318 63.100 -0.225 0.000 0.806 908 P CB 0.650 32.281 31.700 -0.115 0.000 0.984 909 N N 2.967 121.458 118.700 -0.349 0.000 2.682 909 N HA 0.107 5.433 4.740 0.978 0.000 0.252 909 N C 0.485 175.848 175.510 -0.245 0.000 1.081 909 N CA -0.248 52.666 53.050 -0.227 0.000 0.844 909 N CB 0.171 38.545 38.487 -0.188 0.000 1.167 909 N HN 0.048 nan 8.380 nan 0.000 0.523 910 L N 2.808 123.918 121.223 -0.189 0.000 2.079 910 L HA -0.189 4.737 4.340 0.978 0.000 0.210 910 L C 2.522 179.325 176.870 -0.112 0.000 1.081 910 L CA 1.843 56.593 54.840 -0.150 0.000 0.752 910 L CB -1.017 40.985 42.059 -0.094 0.000 0.896 910 L HN 0.685 nan 8.230 nan 0.000 0.433 911 Q N -0.243 119.500 119.800 -0.094 0.000 2.046 911 Q HA -0.089 4.837 4.340 0.978 0.000 0.200 911 Q C 1.951 177.907 176.000 -0.074 0.000 0.975 911 Q CA 2.169 57.930 55.803 -0.070 0.000 0.836 911 Q CB -0.718 27.986 28.738 -0.058 0.000 0.896 911 Q HN 0.296 nan 8.270 nan 0.000 0.428 912 A N -0.537 122.228 122.820 -0.092 0.000 2.208 912 A HA 0.023 4.929 4.320 0.978 0.000 0.209 912 A C 0.222 177.745 177.584 -0.102 0.000 1.161 912 A CA 0.533 52.518 52.037 -0.086 0.000 0.782 912 A CB -0.056 18.892 19.000 -0.087 0.000 0.816 912 A HN 0.428 nan 8.150 nan 0.000 0.477 913 Q N -1.612 118.105 119.800 -0.139 0.000 2.478 913 Q HA -0.166 4.760 4.340 0.978 0.000 0.286 913 Q C -0.456 175.423 176.000 -0.203 0.000 1.299 913 Q CA 1.281 56.994 55.803 -0.150 0.000 0.826 913 Q CB -1.997 26.701 28.738 -0.067 0.000 1.199 913 Q HN 0.785 nan 8.270 nan 0.000 0.451 914 M N -0.664 118.742 119.600 -0.324 0.000 2.631 914 M HA 0.599 5.666 4.480 0.978 0.000 0.288 914 M C -0.832 175.115 176.300 -0.590 0.000 1.260 914 M CA -0.684 54.399 55.300 -0.361 0.000 0.842 914 M CB 2.193 34.666 32.600 -0.212 0.000 1.743 914 M HN 0.061 nan 8.290 nan 0.000 0.461 915 Y N -0.343 119.595 120.300 -0.603 0.000 2.512 915 Y HA 0.576 5.718 4.550 0.987 0.000 0.348 915 Y C -0.503 175.113 175.900 -0.473 0.000 0.990 915 Y CA -0.844 56.889 58.100 -0.611 0.000 1.033 915 Y CB 2.068 39.971 38.460 -0.928 0.000 1.259 915 Y HN 0.525 nan 8.280 nan 0.000 0.461 916 R N 2.960 123.439 120.500 -0.036 0.000 2.360 916 R HA 0.624 5.551 4.340 0.978 0.000 0.318 916 R C -2.117 174.252 176.300 0.115 0.000 0.950 916 R CA -0.771 55.354 56.100 0.040 0.000 0.837 916 R CB 0.786 31.108 30.300 0.038 0.000 1.165 916 R HN 0.670 nan 8.270 nan 0.000 0.458 917 L N 3.416 124.756 121.223 0.196 0.000 2.341 917 L HA 0.546 5.473 4.340 0.978 0.000 0.278 917 L C -1.237 175.756 176.870 0.205 0.000 1.005 917 L CA 0.111 55.076 54.840 0.208 0.000 0.818 917 L CB 2.380 44.602 42.059 0.272 0.000 1.259 917 L HN 0.596 nan 8.230 nan 0.000 0.418 918 T N 6.135 120.828 114.554 0.233 0.000 2.809 918 T HA 0.527 5.464 4.350 0.978 0.000 0.284 918 T C -0.927 173.951 174.700 0.296 0.000 0.992 918 T CA -0.448 61.816 62.100 0.273 0.000 0.957 918 T CB 1.139 70.245 68.868 0.396 0.000 0.942 918 T HN 0.295 nan 8.240 nan 0.000 0.439 919 L N 3.800 125.132 121.223 0.182 0.000 2.307 919 L HA 0.581 5.507 4.340 0.978 0.000 0.284 919 L C 0.174 177.051 176.870 0.012 0.000 1.023 919 L CA -0.391 54.537 54.840 0.147 0.000 0.810 919 L CB 1.493 43.624 42.059 0.119 0.000 1.231 919 L HN 0.560 nan 8.230 nan 0.000 0.423 920 R N 2.097 122.566 120.500 -0.051 0.000 2.473 920 R HA 0.544 5.471 4.340 0.978 0.000 0.303 920 R C -0.479 175.756 176.300 -0.109 0.000 1.002 920 R CA -0.414 55.542 56.100 -0.241 0.000 0.884 920 R CB 2.351 32.227 30.300 -0.705 0.000 1.173 920 R HN 0.769 nan 8.270 nan 0.000 0.464 921 T N -2.251 112.252 114.554 -0.084 0.000 2.841 921 T HA 0.172 5.108 4.350 0.978 0.000 0.296 921 T C 0.915 175.578 174.700 -0.062 0.000 1.166 921 T CA -0.662 61.412 62.100 -0.044 0.000 1.007 921 T CB 1.673 70.534 68.868 -0.011 0.000 1.253 921 T HN 0.361 nan 8.240 nan 0.000 0.511 922 S N -0.410 115.261 115.700 -0.048 0.000 2.607 922 S HA 0.193 5.250 4.470 0.978 0.000 0.224 922 S C 0.437 175.012 174.600 -0.042 0.000 0.969 922 S CA -0.095 58.077 58.200 -0.046 0.000 0.927 922 S CB -0.622 62.556 63.200 -0.036 0.000 0.772 922 S HN 0.809 nan 8.310 nan 0.000 0.533 923 K N 1.271 121.645 120.400 -0.042 0.000 2.615 923 K HA 0.156 5.063 4.320 0.978 0.000 0.249 923 K C -0.105 176.473 176.600 -0.037 0.000 0.977 923 K CA -0.287 55.977 56.287 -0.038 0.000 0.833 923 K CB 1.296 33.773 32.500 -0.038 0.000 1.208 923 K HN 0.022 nan 8.250 nan 0.000 0.443 924 D N 2.515 122.896 120.400 -0.032 0.000 2.126 924 D HA -0.275 4.952 4.640 0.978 0.000 0.190 924 D C 1.208 177.493 176.300 -0.025 0.000 1.001 924 D CA 2.696 56.679 54.000 -0.028 0.000 0.841 924 D CB -0.805 39.981 40.800 -0.023 0.000 0.949 924 D HN 0.689 nan 8.370 nan 0.000 0.446 925 T N -1.652 112.886 114.554 -0.026 0.000 2.929 925 T HA -0.050 4.887 4.350 0.978 0.000 0.271 925 T C 2.215 176.890 174.700 -0.042 0.000 1.085 925 T CA 1.181 63.264 62.100 -0.029 0.000 1.125 925 T CB -0.645 68.208 68.868 -0.025 0.000 0.874 925 T HN 0.119 nan 8.240 nan 0.000 0.494 926 V N 1.643 121.528 119.914 -0.049 0.000 2.407 926 V HA -0.107 4.600 4.120 0.978 0.000 0.245 926 V C 3.002 179.079 176.094 -0.030 0.000 1.041 926 V CA 1.800 64.061 62.300 -0.066 0.000 1.040 926 V CB -0.771 31.003 31.823 -0.081 0.000 0.671 926 V HN 0.514 nan 8.190 nan 0.000 0.455 927 S N -0.113 115.579 115.700 -0.014 0.000 2.370 927 S HA -0.308 4.749 4.470 0.978 0.000 0.226 927 S C 1.966 176.578 174.600 0.020 0.000 1.033 927 S CA 1.883 60.091 58.200 0.013 0.000 1.011 927 S CB -0.367 62.831 63.200 -0.003 0.000 0.852 927 S HN 0.588 nan 8.310 nan 0.000 0.457 928 Q N 1.849 121.650 119.800 0.002 0.000 2.020 928 Q HA -0.090 4.836 4.340 0.978 0.000 0.202 928 Q C 2.177 178.179 176.000 0.002 0.000 0.982 928 Q CA 1.719 57.523 55.803 0.002 0.000 0.838 928 Q CB -0.365 28.369 28.738 -0.007 0.000 0.899 928 Q HN 0.302 nan 8.270 nan 0.000 0.423 929 R N -0.143 120.348 120.500 -0.015 0.000 2.081 929 R HA 0.003 4.929 4.340 0.978 0.000 0.235 929 R C 2.172 178.488 176.300 0.028 0.000 1.131 929 R CA 1.564 57.650 56.100 -0.024 0.000 0.960 929 R CB -0.741 29.504 30.300 -0.091 0.000 0.856 929 R HN 0.452 nan 8.270 nan 0.000 0.436 930 L N -0.725 120.535 121.223 0.062 0.000 2.093 930 L HA -0.191 4.735 4.340 0.978 0.000 0.208 930 L C 2.661 179.630 176.870 0.164 0.000 1.085 930 L CA 1.292 56.258 54.840 0.209 0.000 0.755 930 L CB -0.579 41.629 42.059 0.248 0.000 0.904 930 L HN 0.379 nan 8.230 nan 0.000 0.435 931 C N 0.555 119.906 119.300 0.085 0.000 2.446 931 C HA -0.136 4.910 4.460 0.978 0.000 0.277 931 C C 2.616 177.592 174.990 -0.023 0.000 1.275 931 C CA 0.958 59.999 59.018 0.039 0.000 1.727 931 C CB -0.565 27.203 27.740 0.046 0.000 2.010 931 C HN 0.514 nan 8.230 nan 0.000 0.486 932 E N 0.340 120.534 120.200 -0.011 0.000 2.031 932 E HA -0.196 4.741 4.350 0.978 0.000 0.193 932 E C 2.155 178.730 176.600 -0.041 0.000 0.994 932 E CA 1.423 57.799 56.400 -0.040 0.000 0.800 932 E CB -0.302 29.391 29.700 -0.012 0.000 0.752 932 E HN 0.635 nan 8.360 nan 0.000 0.447 933 L N 0.474 121.719 121.223 0.037 0.000 1.989 933 L HA -0.220 4.706 4.340 0.978 0.000 0.211 933 L C 2.608 179.451 176.870 -0.046 0.000 1.071 933 L CA 0.703 55.599 54.840 0.093 0.000 0.749 933 L CB -0.362 41.872 42.059 0.291 0.000 0.890 933 L HN 0.186 nan 8.230 nan 0.000 0.431 934 L N -0.749 120.348 121.223 -0.210 0.000 2.093 934 L HA -0.155 4.772 4.340 0.978 0.000 0.208 934 L C 2.579 179.316 176.870 -0.222 0.000 1.085 934 L CA 1.632 56.197 54.840 -0.458 0.000 0.755 934 L CB -0.465 41.212 42.059 -0.636 0.000 0.904 934 L HN 0.090 nan 8.230 nan 0.000 0.435 935 S N -0.533 114.998 115.700 -0.283 0.000 2.399 935 S HA -0.134 4.922 4.470 0.978 0.000 0.231 935 S C 1.712 175.988 174.600 -0.540 0.000 1.022 935 S CA 0.992 58.801 58.200 -0.652 0.000 0.983 935 S CB -0.275 62.424 63.200 -0.836 0.000 0.803 935 S HN 0.464 nan 8.310 nan 0.000 0.480 936 E N 0.976 121.010 120.200 -0.276 0.000 2.347 936 E HA 0.002 4.939 4.350 0.978 0.000 0.196 936 E C 1.767 178.312 176.600 -0.091 0.000 1.008 936 E CA 0.471 56.779 56.400 -0.153 0.000 0.852 936 E CB -0.106 29.561 29.700 -0.055 0.000 0.783 936 E HN 0.482 nan 8.360 nan 0.000 0.505 937 Q N -0.949 118.746 119.800 -0.175 0.000 2.432 937 Q HA 0.094 5.021 4.340 0.978 0.000 0.205 937 Q C 0.440 176.218 176.000 -0.371 0.000 0.945 937 Q CA 0.342 55.958 55.803 -0.312 0.000 0.924 937 Q CB 0.207 28.599 28.738 -0.576 0.000 1.016 937 Q HN 0.199 nan 8.270 nan 0.000 0.503 938 F N 0.000 119.968 119.950 0.029 0.000 2.286 938 F HA 0.000 5.125 4.527 0.997 0.000 0.279 938 F CA 0.000 58.056 58.000 0.094 0.000 1.383 938 F CB 0.000 38.802 39.000 -0.330 0.000 1.145 938 F HN 0.000 nan 8.300 nan 0.000 0.574