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 1ky7_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 4.649 3.960 1.149 0.000 0.244 692 G C 0.000 174.885 174.900 -0.024 0.000 0.946 692 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 693 S N 1.984 117.673 115.700 -0.018 0.000 2.599 693 S HA 0.827 5.986 4.470 1.149 0.000 0.287 693 S C -2.542 172.056 174.600 -0.003 0.000 1.105 693 S CA -1.034 57.159 58.200 -0.012 0.000 0.899 693 S CB 2.443 65.635 63.200 -0.013 0.000 1.100 693 S HN 0.764 nan 8.310 nan 0.000 0.482 694 P HA 0.629 nan 4.420 nan 0.000 0.292 694 P C -0.194 177.110 177.300 0.006 0.000 1.326 694 P CA -0.059 63.043 63.100 0.003 0.000 0.787 694 P CB 0.463 32.164 31.700 0.002 0.000 0.903 695 G N 2.610 111.416 108.800 0.010 0.000 2.375 695 G HA2 -0.012 4.637 3.960 1.149 0.000 0.663 695 G HA3 -0.012 4.637 3.960 1.149 0.000 0.663 695 G C -0.758 174.152 174.900 0.017 0.000 1.391 695 G CA -1.098 44.009 45.100 0.013 0.000 0.949 695 G HN 0.506 nan 8.290 nan 0.000 0.646 696 I N 0.299 120.881 120.570 0.021 0.000 2.821 696 I HA 0.009 4.868 4.170 1.149 0.000 0.294 696 I C 1.155 177.291 176.117 0.032 0.000 1.210 696 I CA 0.340 61.655 61.300 0.026 0.000 1.430 696 I CB 0.392 38.408 38.000 0.026 0.000 1.356 696 I HN 0.325 nan 8.210 nan 0.000 0.563 697 R N 5.891 126.413 120.500 0.037 0.000 3.570 697 R HA 0.412 5.441 4.340 1.149 0.000 0.233 697 R C -1.376 174.959 176.300 0.058 0.000 1.492 697 R CA -0.483 55.645 56.100 0.047 0.000 1.504 697 R CB -0.269 30.060 30.300 0.048 0.000 1.314 697 R HN 0.411 nan 8.270 nan 0.000 0.687 698 L N -0.239 121.017 121.223 0.056 0.000 2.482 698 L HA 0.561 5.591 4.340 1.149 0.000 0.269 698 L C 0.579 177.488 176.870 0.065 0.000 0.967 698 L CA 0.457 55.332 54.840 0.058 0.000 0.851 698 L CB 2.006 44.092 42.059 0.044 0.000 1.242 698 L HN 0.527 nan 8.230 nan 0.000 0.404 699 G N 2.537 111.387 108.800 0.084 0.000 2.143 699 G HA2 -0.250 4.399 3.960 1.149 0.000 0.248 699 G HA3 -0.250 4.399 3.960 1.149 0.000 0.248 699 G C 0.199 175.171 174.900 0.119 0.000 0.991 699 G CA 0.554 45.716 45.100 0.103 0.000 0.689 699 G HN 1.200 nan 8.290 nan 0.000 0.522 700 S N -1.027 114.741 115.700 0.114 0.000 2.719 700 S HA 0.732 5.892 4.470 1.149 0.000 0.285 700 S C 1.749 176.424 174.600 0.125 0.000 1.137 700 S CA 0.799 59.056 58.200 0.094 0.000 1.012 700 S CB 1.458 64.698 63.200 0.066 0.000 1.134 700 S HN 1.396 nan 8.310 nan 0.000 0.544 701 S N -0.593 115.156 115.700 0.081 0.000 2.607 701 S HA 0.076 5.235 4.470 1.149 0.000 0.224 701 S C 0.558 175.220 174.600 0.103 0.000 0.969 701 S CA 0.369 58.612 58.200 0.072 0.000 0.927 701 S CB -0.820 62.389 63.200 0.015 0.000 0.772 701 S HN 0.885 nan 8.310 nan 0.000 0.533 702 E N -0.312 119.957 120.200 0.115 0.000 4.120 702 E HA 0.281 5.320 4.350 1.149 0.000 0.202 702 E C -0.903 175.814 176.600 0.196 0.000 1.067 702 E CA -0.377 56.119 56.400 0.161 0.000 1.424 702 E CB 0.087 29.797 29.700 0.017 0.000 1.164 702 E HN -0.005 nan 8.360 nan 0.000 0.439 703 D N 1.648 122.170 120.400 0.203 0.000 2.117 703 D HA -0.094 5.235 4.640 1.149 0.000 0.197 703 D C 0.839 177.258 176.300 0.199 0.000 0.987 703 D CA 1.131 55.236 54.000 0.176 0.000 0.829 703 D CB 0.181 41.078 40.800 0.162 0.000 0.961 703 D HN 0.282 nan 8.370 nan 0.000 0.460 704 N N -0.629 118.225 118.700 0.258 0.000 2.200 704 N HA 0.028 5.457 4.740 1.149 0.000 0.224 704 N C 0.966 176.704 175.510 0.380 0.000 1.179 704 N CA -0.233 52.986 53.050 0.282 0.000 0.877 704 N CB 0.148 38.822 38.487 0.310 0.000 1.072 704 N HN 0.120 nan 8.380 nan 0.000 0.519 705 F N 2.741 122.819 119.950 0.214 0.000 2.091 705 F HA -0.227 4.355 4.527 0.091 0.000 0.299 705 F C 2.225 178.161 175.800 0.227 0.000 1.103 705 F CA 1.671 59.800 58.000 0.215 0.000 1.228 705 F CB 0.040 39.120 39.000 0.132 0.000 0.984 705 F HN 0.117 nan 8.300 nan 0.000 0.477 706 A N 0.383 123.423 122.820 0.367 0.000 2.076 706 A HA -0.197 4.812 4.320 1.149 0.000 0.220 706 A C 2.126 179.735 177.584 0.042 0.000 1.160 706 A CA 1.586 53.747 52.037 0.207 0.000 0.653 706 A CB -0.721 18.386 19.000 0.179 0.000 0.801 706 A HN 0.531 nan 8.150 nan 0.000 0.455 707 R N -2.007 118.504 120.500 0.018 0.000 2.307 707 R HA 0.071 5.100 4.340 1.149 0.000 0.199 707 R C 0.085 176.117 176.300 -0.447 0.000 1.000 707 R CA 0.633 56.613 56.100 -0.200 0.000 1.023 707 R CB -0.158 30.001 30.300 -0.235 0.000 0.908 707 R HN 0.539 nan 8.270 nan 0.000 0.473 708 F N -1.000 118.867 119.950 -0.138 0.000 2.647 708 F HA 0.143 5.324 4.527 1.090 0.000 0.300 708 F C 1.432 177.121 175.800 -0.185 0.000 1.106 708 F CA -0.251 57.654 58.000 -0.159 0.000 1.313 708 F CB 0.736 39.619 39.000 -0.195 0.000 1.007 708 F HN -0.244 nan 8.300 nan 0.000 0.536 709 V N -1.593 118.288 119.914 -0.055 0.000 2.446 709 V HA -0.199 4.610 4.120 1.149 0.000 0.244 709 V C 1.616 177.715 176.094 0.009 0.000 1.039 709 V CA 1.477 63.766 62.300 -0.019 0.000 1.045 709 V CB -0.051 31.808 31.823 0.060 0.000 0.681 709 V HN 0.440 nan 8.190 nan 0.000 0.459 710 C N 0.510 119.806 119.300 -0.007 0.000 2.855 710 C HA 0.327 5.476 4.460 1.149 0.000 0.279 710 C C 0.859 175.824 174.990 -0.040 0.000 1.270 710 C CA -0.565 58.459 59.018 0.011 0.000 1.702 710 C CB -1.565 26.172 27.740 -0.005 0.000 1.949 710 C HN 0.650 nan 8.230 nan 0.000 0.618 711 K N -0.468 119.891 120.400 -0.068 0.000 2.532 711 K HA 0.383 5.392 4.320 1.149 0.000 0.265 711 K C -0.595 176.019 176.600 0.025 0.000 0.948 711 K CA -0.585 55.668 56.287 -0.057 0.000 0.842 711 K CB 0.825 33.242 32.500 -0.138 0.000 1.392 711 K HN -0.255 nan 8.250 nan 0.000 0.436 712 N N 0.508 119.270 118.700 0.104 0.000 2.356 712 N HA 0.051 5.480 4.740 1.149 0.000 0.178 712 N C -0.723 174.987 175.510 0.333 0.000 1.075 712 N CA 0.165 53.362 53.050 0.245 0.000 0.889 712 N CB 0.119 38.747 38.487 0.235 0.000 0.999 712 N HN 0.535 nan 8.380 nan 0.000 0.464 713 N N -0.206 118.626 118.700 0.219 0.000 2.384 713 N HA 0.632 6.061 4.740 1.149 0.000 0.301 713 N C 0.013 175.690 175.510 0.278 0.000 1.133 713 N CA -0.530 52.680 53.050 0.267 0.000 0.853 713 N CB 2.245 40.805 38.487 0.122 0.000 1.241 713 N HN 0.027 nan 8.380 nan 0.000 0.502 714 G N -0.500 108.546 108.800 0.410 0.000 2.369 714 G HA2 0.038 4.687 3.960 1.149 0.000 0.293 714 G HA3 0.038 4.687 3.960 1.149 0.000 0.293 714 G C -1.799 173.393 174.900 0.486 0.000 1.301 714 G CA -0.825 44.492 45.100 0.362 0.000 0.913 714 G HN 0.352 nan 8.290 nan 0.000 0.540 715 V N 1.445 121.586 119.914 0.379 0.000 2.368 715 V HA 0.300 5.110 4.120 1.149 0.000 0.266 715 V C 1.571 177.872 176.094 0.346 0.000 1.045 715 V CA 0.126 62.588 62.300 0.270 0.000 0.899 715 V CB 0.978 32.896 31.823 0.157 0.000 1.006 715 V HN 0.829 nan 8.190 nan 0.000 0.470 716 L N 5.956 127.287 121.223 0.180 0.000 2.179 716 L HA 0.332 5.362 4.340 1.149 0.000 0.208 716 L C 0.208 177.249 176.870 0.285 0.000 1.096 716 L CA 1.640 56.537 54.840 0.095 0.000 0.779 716 L CB 0.038 41.973 42.059 -0.208 0.000 0.922 716 L HN 0.572 nan 8.230 nan 0.000 0.443 717 F N -0.651 119.355 119.950 0.092 0.000 2.665 717 F HA 0.496 5.705 4.527 1.137 0.000 0.308 717 F C -1.249 174.618 175.800 0.111 0.000 1.112 717 F CA -0.692 57.372 58.000 0.107 0.000 0.972 717 F CB 1.073 40.136 39.000 0.104 0.000 1.295 717 F HN -0.091 nan 8.300 nan 0.000 0.440 718 E N 4.462 124.234 120.200 -0.714 0.000 2.349 718 E HA 0.237 5.277 4.350 1.149 0.000 0.290 718 E C -1.677 174.532 176.600 -0.652 0.000 0.901 718 E CA -0.661 55.458 56.400 -0.468 0.000 0.800 718 E CB 1.116 30.733 29.700 -0.138 0.000 1.303 718 E HN 0.784 nan 8.360 nan 0.000 0.397 719 N N 2.144 120.560 118.700 -0.472 0.000 2.909 719 N HA 0.119 5.549 4.740 1.149 0.000 0.326 719 N C 0.582 176.063 175.510 -0.049 0.000 1.368 719 N CA -0.182 52.727 53.050 -0.234 0.000 0.797 719 N CB 0.170 38.638 38.487 -0.032 0.000 1.150 719 N HN 0.441 nan 8.380 nan 0.000 0.550 720 Q N -1.005 118.805 119.800 0.017 0.000 2.425 720 Q HA 0.319 5.348 4.340 1.149 0.000 0.204 720 Q C 1.030 177.068 176.000 0.063 0.000 0.933 720 Q CA 0.445 56.268 55.803 0.035 0.000 0.939 720 Q CB 0.049 28.810 28.738 0.039 0.000 1.044 720 Q HN 0.498 nan 8.270 nan 0.000 0.513 721 L N -0.826 120.461 121.223 0.105 0.000 2.547 721 L HA 0.272 5.301 4.340 1.149 0.000 0.218 721 L C 0.153 177.202 176.870 0.299 0.000 1.048 721 L CA 0.047 54.982 54.840 0.157 0.000 0.859 721 L CB 0.568 42.692 42.059 0.108 0.000 1.128 721 L HN 0.084 nan 8.230 nan 0.000 0.483 722 L N -0.086 121.308 121.223 0.284 0.000 2.409 722 L HA 0.469 5.498 4.340 1.149 0.000 0.262 722 L C -1.056 175.987 176.870 0.289 0.000 0.992 722 L CA -0.077 54.961 54.840 0.331 0.000 0.817 722 L CB 2.127 44.423 42.059 0.395 0.000 1.350 722 L HN -0.039 nan 8.230 nan 0.000 0.411 723 Q N 4.231 124.188 119.800 0.261 0.000 2.321 723 Q HA 0.577 5.606 4.340 1.149 0.000 0.270 723 Q C -1.807 174.360 176.000 0.278 0.000 1.032 723 Q CA -0.585 55.351 55.803 0.223 0.000 0.784 723 Q CB 1.687 30.498 28.738 0.122 0.000 1.264 723 Q HN 0.755 nan 8.270 nan 0.000 0.448 724 I N 3.410 124.174 120.570 0.322 0.000 2.330 724 I HA 0.471 5.330 4.170 1.149 0.000 0.289 724 I C 0.435 176.637 176.117 0.141 0.000 1.001 724 I CA -0.664 60.771 61.300 0.224 0.000 1.193 724 I CB 1.660 39.815 38.000 0.257 0.000 1.345 724 I HN 0.664 nan 8.210 nan 0.000 0.461 725 G N 6.760 115.635 108.800 0.126 0.000 2.461 725 G HA2 0.837 5.487 3.960 1.149 0.000 0.329 725 G HA3 0.837 5.487 3.960 1.149 0.000 0.329 725 G C -0.937 174.074 174.900 0.185 0.000 1.170 725 G CA -0.573 44.637 45.100 0.184 0.000 0.935 725 G HN 0.434 nan 8.290 nan 0.000 0.492 726 L N 0.084 121.429 121.223 0.202 0.000 2.431 726 L HA 0.575 5.604 4.340 1.149 0.000 0.266 726 L C -0.474 176.560 176.870 0.273 0.000 0.978 726 L CA -0.797 54.126 54.840 0.139 0.000 0.822 726 L CB 2.690 44.687 42.059 -0.104 0.000 1.310 726 L HN 0.371 nan 8.230 nan 0.000 0.409 727 K N 1.705 122.271 120.400 0.277 0.000 2.507 727 K HA 0.700 5.709 4.320 1.149 0.000 0.251 727 K C -1.403 175.317 176.600 0.201 0.000 0.943 727 K CA -0.386 56.049 56.287 0.247 0.000 0.794 727 K CB 2.502 35.162 32.500 0.267 0.000 1.188 727 K HN 0.553 nan 8.250 nan 0.000 0.428 728 S N 1.515 117.304 115.700 0.149 0.000 2.588 728 S HA 0.414 5.573 4.470 1.149 0.000 0.275 728 S C -1.673 172.934 174.600 0.012 0.000 1.130 728 S CA -0.996 57.239 58.200 0.059 0.000 0.855 728 S CB 2.122 65.355 63.200 0.055 0.000 1.116 728 S HN 0.692 nan 8.310 nan 0.000 0.472 729 E N 0.832 120.910 120.200 -0.202 0.000 2.331 729 E HA 0.650 5.690 4.350 1.149 0.000 0.275 729 E C -1.862 174.491 176.600 -0.412 0.000 0.895 729 E CA -0.662 55.669 56.400 -0.116 0.000 0.753 729 E CB 1.245 30.933 29.700 -0.019 0.000 1.216 729 E HN 0.381 nan 8.360 nan 0.000 0.434 730 F N 1.016 120.966 119.950 -0.001 0.000 2.576 730 F HA 0.630 5.849 4.527 1.153 0.000 0.313 730 F C -0.004 175.821 175.800 0.042 0.000 1.078 730 F CA -0.818 57.173 58.000 -0.015 0.000 0.921 730 F CB 2.628 41.521 39.000 -0.178 0.000 1.232 730 F HN 0.488 nan 8.300 nan 0.000 0.459 731 R N 2.409 123.068 120.500 0.266 0.000 2.515 731 R HA 0.434 5.463 4.340 1.149 0.000 0.278 731 R C -0.450 175.986 176.300 0.227 0.000 1.107 731 R CA -0.288 55.933 56.100 0.202 0.000 0.945 731 R CB 1.442 31.814 30.300 0.120 0.000 1.219 731 R HN 0.758 nan 8.270 nan 0.000 0.434 732 Q N 1.570 121.496 119.800 0.211 0.000 1.555 732 Q HA -0.322 4.707 4.340 1.149 0.000 0.344 732 Q C -0.504 175.711 176.000 0.358 0.000 0.887 732 Q CA 2.535 58.419 55.803 0.136 0.000 0.829 732 Q CB -0.909 27.824 28.738 -0.009 0.000 3.625 732 Q HN 0.887 nan 8.270 nan 0.000 0.622 733 N N 1.379 120.234 118.700 0.258 0.000 2.279 733 N HA 0.226 5.655 4.740 1.149 0.000 0.226 733 N C -0.173 175.504 175.510 0.279 0.000 1.126 733 N CA 0.285 53.474 53.050 0.232 0.000 0.846 733 N CB -0.046 38.451 38.487 0.015 0.000 1.050 733 N HN 0.348 nan 8.380 nan 0.000 0.502 734 L N -1.267 120.231 121.223 0.457 0.000 2.283 734 L HA 0.885 5.914 4.340 1.149 0.000 0.259 734 L C 0.327 177.446 176.870 0.416 0.000 1.027 734 L CA -1.121 53.952 54.840 0.389 0.000 0.828 734 L CB 2.167 44.325 42.059 0.165 0.000 1.380 734 L HN 0.082 nan 8.230 nan 0.000 0.425 735 G N 0.105 109.006 108.800 0.167 0.000 2.576 735 G HA2 0.616 5.266 3.960 1.149 0.000 0.290 735 G HA3 0.616 5.266 3.960 1.149 0.000 0.290 735 G C -2.245 172.494 174.900 -0.269 0.000 1.442 735 G CA -0.651 44.292 45.100 -0.263 0.000 0.792 735 G HN 0.494 nan 8.290 nan 0.000 0.491 736 R N 0.105 120.364 120.500 -0.402 0.000 2.533 736 R HA 0.615 5.644 4.340 1.149 0.000 0.288 736 R C -1.173 174.963 176.300 -0.273 0.000 1.039 736 R CA -0.747 55.191 56.100 -0.269 0.000 0.909 736 R CB 1.732 31.939 30.300 -0.154 0.000 1.195 736 R HN 0.636 nan 8.270 nan 0.000 0.438 737 M N 5.247 124.689 119.600 -0.264 0.000 2.243 737 M HA 0.434 5.603 4.480 1.149 0.000 0.324 737 M C -1.732 174.432 176.300 -0.227 0.000 1.031 737 M CA -0.582 54.624 55.300 -0.156 0.000 0.949 737 M CB 1.045 33.569 32.600 -0.126 0.000 1.615 737 M HN 0.494 nan 8.290 nan 0.000 0.430 738 F N 5.686 125.492 119.950 -0.240 0.000 2.410 738 F HA 0.504 5.718 4.527 1.145 0.000 0.349 738 F C -0.180 175.240 175.800 -0.634 0.000 1.117 738 F CA -0.365 57.369 58.000 -0.443 0.000 1.104 738 F CB 0.954 39.682 39.000 -0.452 0.000 1.122 738 F HN 0.419 nan 8.300 nan 0.000 0.483 739 I N 4.624 124.834 120.570 -0.600 0.000 2.389 739 I HA 0.306 5.165 4.170 1.149 0.000 0.288 739 I C -1.064 174.500 176.117 -0.922 0.000 0.999 739 I CA -0.577 60.331 61.300 -0.653 0.000 1.129 739 I CB 1.109 38.793 38.000 -0.526 0.000 1.288 739 I HN 0.344 nan 8.210 nan 0.000 0.444 740 F N 5.683 125.417 119.950 -0.359 0.000 2.411 740 F HA 0.417 5.630 4.527 1.145 0.000 0.352 740 F C -0.440 175.161 175.800 -0.330 0.000 1.123 740 F CA -0.623 57.217 58.000 -0.267 0.000 1.044 740 F CB 0.785 39.728 39.000 -0.095 0.000 1.135 740 F HN 0.276 nan 8.300 nan 0.000 0.461 741 Y N 1.575 121.974 120.300 0.164 0.000 2.417 741 Y HA 0.527 5.766 4.550 1.148 0.000 0.336 741 Y C 0.630 176.528 175.900 -0.003 0.000 0.961 741 Y CA -1.077 57.072 58.100 0.082 0.000 1.215 741 Y CB 1.451 39.909 38.460 -0.003 0.000 1.120 741 Y HN 0.709 nan 8.280 nan 0.000 0.499 742 G N 3.108 112.008 108.800 0.166 0.000 2.335 742 G HA2 0.108 4.757 3.960 1.149 0.000 0.314 742 G HA3 0.108 4.757 3.960 1.149 0.000 0.314 742 G C -0.797 174.123 174.900 0.034 0.000 1.129 742 G CA -0.700 44.434 45.100 0.058 0.000 0.912 742 G HN 0.516 nan 8.290 nan 0.000 0.443 743 N N 1.963 120.579 118.700 -0.140 0.000 2.411 743 N HA 0.115 5.544 4.740 1.149 0.000 0.259 743 N C 0.793 176.190 175.510 -0.188 0.000 1.103 743 N CA -0.161 52.678 53.050 -0.353 0.000 0.954 743 N CB 1.227 39.202 38.487 -0.853 0.000 1.085 743 N HN 0.464 nan 8.380 nan 0.000 0.485 744 K N 0.868 121.234 120.400 -0.057 0.000 2.374 744 K HA 0.043 5.052 4.320 1.149 0.000 0.196 744 K C 0.737 177.320 176.600 -0.029 0.000 1.023 744 K CA 0.075 56.347 56.287 -0.024 0.000 1.103 744 K CB 0.287 32.805 32.500 0.030 0.000 0.848 744 K HN 0.683 nan 8.250 nan 0.000 0.528 745 T N -2.139 112.374 114.554 -0.068 0.000 2.852 745 T HA 0.099 5.138 4.350 1.149 0.000 0.281 745 T C 1.228 175.919 174.700 -0.015 0.000 0.993 745 T CA -0.484 61.618 62.100 0.003 0.000 0.933 745 T CB 1.500 70.422 68.868 0.089 0.000 1.187 745 T HN -0.000 nan 8.240 nan 0.000 0.559 746 S N -0.961 114.771 115.700 0.054 0.000 2.556 746 S HA 0.251 5.411 4.470 1.149 0.000 0.216 746 S C 0.763 175.384 174.600 0.034 0.000 0.970 746 S CA 0.015 58.232 58.200 0.028 0.000 0.912 746 S CB -0.863 62.362 63.200 0.041 0.000 0.790 746 S HN 1.179 nan 8.310 nan 0.000 0.504 747 T N -0.988 113.616 114.554 0.084 0.000 2.906 747 T HA 0.507 5.546 4.350 1.149 0.000 0.295 747 T C -0.811 173.922 174.700 0.056 0.000 1.075 747 T CA -0.940 61.217 62.100 0.094 0.000 1.005 747 T CB 1.341 70.300 68.868 0.152 0.000 1.136 747 T HN 0.234 nan 8.240 nan 0.000 0.498 748 Q N 0.702 120.527 119.800 0.042 0.000 2.395 748 Q HA 0.305 5.334 4.340 1.149 0.000 0.271 748 Q C -0.890 175.265 176.000 0.258 0.000 1.026 748 Q CA -0.115 55.700 55.803 0.020 0.000 0.900 748 Q CB 0.312 29.078 28.738 0.047 0.000 1.266 748 Q HN 0.506 nan 8.270 nan 0.000 0.430 749 F N 1.657 121.679 119.950 0.119 0.000 2.404 749 F HA 0.439 5.655 4.527 1.148 0.000 0.339 749 F C 0.129 176.048 175.800 0.198 0.000 1.105 749 F CA -0.936 57.204 58.000 0.233 0.000 1.087 749 F CB 0.535 39.547 39.000 0.020 0.000 1.143 749 F HN 0.285 nan 8.300 nan 0.000 0.491 750 L N 1.927 123.416 121.223 0.443 0.000 2.333 750 L HA 0.433 5.462 4.340 1.149 0.000 0.269 750 L C 0.294 177.318 176.870 0.257 0.000 1.010 750 L CA -1.041 53.959 54.840 0.266 0.000 0.818 750 L CB 1.519 43.673 42.059 0.159 0.000 1.306 750 L HN 0.663 nan 8.230 nan 0.000 0.430 751 N N 0.680 119.489 118.700 0.182 0.000 2.727 751 N HA -0.273 5.156 4.740 1.149 0.000 0.249 751 N C -0.611 174.997 175.510 0.164 0.000 1.048 751 N CA 0.160 53.289 53.050 0.132 0.000 0.714 751 N CB -0.923 37.609 38.487 0.074 0.000 0.959 751 N HN 0.318 nan 8.380 nan 0.000 0.544 752 F N 1.940 121.939 119.950 0.081 0.000 2.487 752 F HA 0.090 5.305 4.527 1.146 0.000 0.364 752 F C 0.360 176.138 175.800 -0.038 0.000 1.126 752 F CA 0.381 58.399 58.000 0.031 0.000 1.135 752 F CB 0.477 39.453 39.000 -0.041 0.000 1.127 752 F HN -0.093 nan 8.300 nan 0.000 0.559 753 T N 8.085 122.373 114.554 -0.444 0.000 2.912 753 T HA 0.309 5.348 4.350 1.149 0.000 0.326 753 T C -2.800 171.654 174.700 -0.410 0.000 1.080 753 T CA -1.273 60.637 62.100 -0.315 0.000 1.000 753 T CB 1.200 69.980 68.868 -0.146 0.000 1.008 753 T HN 0.289 nan 8.240 nan 0.000 0.473 754 P HA 0.488 nan 4.420 nan 0.000 0.296 754 P C -0.912 176.311 177.300 -0.127 0.000 1.306 754 P CA -0.452 62.474 63.100 -0.290 0.000 0.818 754 P CB 1.273 32.798 31.700 -0.291 0.000 0.969 755 T N 3.528 118.022 114.554 -0.100 0.000 2.861 755 T HA 0.473 5.512 4.350 1.149 0.000 0.287 755 T C -0.015 174.658 174.700 -0.044 0.000 1.003 755 T CA -0.518 61.544 62.100 -0.064 0.000 0.977 755 T CB 0.974 69.801 68.868 -0.068 0.000 0.996 755 T HN 0.179 nan 8.240 nan 0.000 0.448 756 L N 3.324 124.527 121.223 -0.034 0.000 2.289 756 L HA 0.603 5.633 4.340 1.149 0.000 0.285 756 L C -0.539 176.310 176.870 -0.035 0.000 1.049 756 L CA -0.707 54.116 54.840 -0.029 0.000 0.804 756 L CB 0.795 42.838 42.059 -0.027 0.000 1.195 756 L HN 0.513 nan 8.230 nan 0.000 0.428 757 I N 2.646 123.196 120.570 -0.033 0.000 2.439 757 I HA 0.286 5.145 4.170 1.149 0.000 0.285 757 I C -0.802 175.294 176.117 -0.035 0.000 1.021 757 I CA -0.262 61.017 61.300 -0.036 0.000 1.091 757 I CB 1.774 39.752 38.000 -0.037 0.000 1.242 757 I HN 0.553 nan 8.210 nan 0.000 0.439 758 C N 5.923 125.198 119.300 -0.042 0.000 2.264 758 C HA 0.703 5.853 4.460 1.149 0.000 0.324 758 C C 1.152 176.118 174.990 -0.041 0.000 1.267 758 C CA -0.742 58.247 59.018 -0.048 0.000 1.618 758 C CB 0.306 28.004 27.740 -0.069 0.000 2.278 758 C HN 0.862 nan 8.230 nan 0.000 0.499 759 A N 2.596 125.396 122.820 -0.033 0.000 2.614 759 A HA -0.018 4.991 4.320 1.149 0.000 0.231 759 A C 1.717 179.286 177.584 -0.026 0.000 1.076 759 A CA 0.458 52.480 52.037 -0.025 0.000 0.767 759 A CB 0.215 19.205 19.000 -0.017 0.000 1.012 759 A HN 0.949 nan 8.150 nan 0.000 0.512 760 D N -0.099 120.289 120.400 -0.021 0.000 2.157 760 D HA -0.194 5.135 4.640 1.149 0.000 0.191 760 D C 1.098 177.388 176.300 -0.017 0.000 1.004 760 D CA 2.244 56.232 54.000 -0.019 0.000 0.854 760 D CB 0.018 40.809 40.800 -0.015 0.000 0.936 760 D HN 0.600 nan 8.370 nan 0.000 0.446 761 D N -0.361 120.033 120.400 -0.010 0.000 2.120 761 D HA -0.092 5.237 4.640 1.149 0.000 0.202 761 D C 2.180 178.476 176.300 -0.006 0.000 0.972 761 D CA 0.075 54.074 54.000 -0.002 0.000 0.837 761 D CB -0.435 40.372 40.800 0.011 0.000 0.989 761 D HN 0.174 nan 8.370 nan 0.000 0.469 762 L N 1.717 122.933 121.223 -0.012 0.000 2.021 762 L HA -0.281 4.748 4.340 1.149 0.000 0.215 762 L C 2.488 179.305 176.870 -0.088 0.000 1.074 762 L CA 2.064 56.876 54.840 -0.047 0.000 0.760 762 L CB -1.014 41.010 42.059 -0.058 0.000 0.889 762 L HN 0.142 nan 8.230 nan 0.000 0.433 763 Q N -1.385 118.375 119.800 -0.067 0.000 2.112 763 Q HA -0.262 4.767 4.340 1.149 0.000 0.206 763 Q C 1.748 177.711 176.000 -0.063 0.000 0.987 763 Q CA 2.620 58.382 55.803 -0.069 0.000 0.858 763 Q CB -1.185 27.524 28.738 -0.049 0.000 0.905 763 Q HN 0.657 nan 8.270 nan 0.000 0.420 764 T N -2.196 112.332 114.554 -0.043 0.000 3.055 764 T HA 0.041 5.080 4.350 1.149 0.000 0.265 764 T C 1.302 175.980 174.700 -0.035 0.000 1.111 764 T CA 0.897 62.977 62.100 -0.034 0.000 1.118 764 T CB -0.060 68.797 68.868 -0.019 0.000 0.909 764 T HN 0.292 nan 8.240 nan 0.000 0.501 765 N N 0.253 118.927 118.700 -0.043 0.000 2.368 765 N HA 0.282 5.711 4.740 1.149 0.000 0.178 765 N C -0.346 175.092 175.510 -0.121 0.000 1.076 765 N CA 0.069 53.105 53.050 -0.024 0.000 0.889 765 N CB 0.545 39.079 38.487 0.078 0.000 1.040 765 N HN 0.352 nan 8.380 nan 0.000 0.463 766 L N 0.696 121.793 121.223 -0.210 0.000 2.410 766 L HA 0.390 5.419 4.340 1.149 0.000 0.270 766 L C -0.916 175.854 176.870 -0.168 0.000 0.983 766 L CA -0.543 54.125 54.840 -0.288 0.000 0.822 766 L CB 2.003 43.741 42.059 -0.536 0.000 1.285 766 L HN -0.064 nan 8.230 nan 0.000 0.409 767 N N 5.619 124.244 118.700 -0.126 0.000 2.417 767 N HA 0.558 5.987 4.740 1.149 0.000 0.274 767 N C -1.739 173.734 175.510 -0.061 0.000 0.987 767 N CA -0.519 52.482 53.050 -0.081 0.000 0.912 767 N CB 1.035 39.483 38.487 -0.064 0.000 1.177 767 N HN 0.576 nan 8.380 nan 0.000 0.490 768 L N 2.638 123.826 121.223 -0.058 0.000 2.341 768 L HA 0.474 5.504 4.340 1.149 0.000 0.278 768 L C -0.443 176.398 176.870 -0.048 0.000 1.005 768 L CA -0.722 54.089 54.840 -0.048 0.000 0.818 768 L CB 2.049 44.080 42.059 -0.047 0.000 1.259 768 L HN 0.449 nan 8.230 nan 0.000 0.418 769 Q N 1.645 121.414 119.800 -0.051 0.000 2.372 769 Q HA 0.697 5.726 4.340 1.149 0.000 0.273 769 Q C -0.926 175.035 176.000 -0.066 0.000 1.078 769 Q CA -0.567 55.205 55.803 -0.052 0.000 0.806 769 Q CB 3.441 32.151 28.738 -0.048 0.000 1.332 769 Q HN 0.638 nan 8.270 nan 0.000 0.435 770 T N 0.210 114.729 114.554 -0.059 0.000 2.739 770 T HA 0.429 5.468 4.350 1.149 0.000 0.303 770 T C -1.733 172.936 174.700 -0.051 0.000 1.389 770 T CA -0.635 61.423 62.100 -0.069 0.000 1.001 770 T CB 1.599 70.428 68.868 -0.066 0.000 1.436 770 T HN 0.414 nan 8.240 nan 0.000 0.500 771 K N 1.592 121.962 120.400 -0.050 0.000 2.208 771 K HA 0.618 5.628 4.320 1.149 0.000 0.247 771 K C -2.556 174.036 176.600 -0.013 0.000 0.953 771 K CA -2.001 54.268 56.287 -0.031 0.000 0.837 771 K CB 1.365 33.846 32.500 -0.032 0.000 1.131 771 K HN 0.391 nan 8.250 nan 0.000 0.431 772 P HA 0.031 nan 4.420 nan 0.000 0.269 772 P C -0.936 176.381 177.300 0.029 0.000 1.215 772 P CA -0.365 62.741 63.100 0.010 0.000 0.780 772 P CB 0.513 32.218 31.700 0.007 0.000 0.898 773 V N 1.523 121.468 119.914 0.052 0.000 2.630 773 V HA 0.202 5.011 4.120 1.149 0.000 0.305 773 V C 0.365 176.511 176.094 0.087 0.000 1.046 773 V CA -0.750 61.602 62.300 0.087 0.000 0.934 773 V CB 1.647 33.560 31.823 0.150 0.000 1.003 773 V HN 0.563 nan 8.190 nan 0.000 0.451 774 D N 5.660 126.106 120.400 0.077 0.000 2.434 774 D HA 0.046 5.375 4.640 1.149 0.000 0.252 774 D C -1.295 175.067 176.300 0.103 0.000 1.185 774 D CA -1.085 52.956 54.000 0.068 0.000 0.886 774 D CB 1.762 42.589 40.800 0.045 0.000 1.148 774 D HN 0.358 nan 8.370 nan 0.000 0.483 775 P HA -0.067 nan 4.420 nan 0.000 0.234 775 P C -0.157 177.251 177.300 0.180 0.000 1.162 775 P CA 0.454 63.654 63.100 0.166 0.000 0.759 775 P CB 0.182 31.950 31.700 0.113 0.000 0.813 776 T N 0.682 115.299 114.554 0.105 0.000 2.791 776 T HA 0.388 5.427 4.350 1.149 0.000 0.288 776 T C -0.398 174.298 174.700 -0.008 0.000 0.999 776 T CA -0.404 61.739 62.100 0.072 0.000 0.952 776 T CB 1.769 70.666 68.868 0.048 0.000 0.938 776 T HN -0.301 nan 8.240 nan 0.000 0.444 777 V N 4.035 123.912 119.914 -0.061 0.000 2.376 777 V HA 0.316 5.125 4.120 1.149 0.000 0.287 777 V C -0.015 175.933 176.094 -0.244 0.000 1.015 777 V CA -1.184 60.992 62.300 -0.206 0.000 0.834 777 V CB 1.461 33.032 31.823 -0.419 0.000 1.001 777 V HN 0.784 nan 8.190 nan 0.000 0.428 778 D N 2.970 123.263 120.400 -0.179 0.000 2.362 778 D HA 0.200 5.529 4.640 1.149 0.000 0.238 778 D C 0.788 176.934 176.300 -0.256 0.000 1.212 778 D CA 0.473 54.375 54.000 -0.164 0.000 0.902 778 D CB 1.048 41.787 40.800 -0.102 0.000 1.180 778 D HN 0.707 nan 8.370 nan 0.000 0.445 779 G N -1.123 107.556 108.800 -0.203 0.000 2.398 779 G HA2 0.380 5.029 3.960 1.149 0.000 0.246 779 G HA3 0.380 5.029 3.960 1.149 0.000 0.246 779 G C 1.100 175.900 174.900 -0.167 0.000 1.289 779 G CA 0.051 45.022 45.100 -0.216 0.000 0.869 779 G HN 0.713 nan 8.290 nan 0.000 0.543 780 G N 0.514 109.208 108.800 -0.177 0.000 2.184 780 G HA2 0.097 4.746 3.960 1.149 0.000 0.264 780 G HA3 0.097 4.746 3.960 1.149 0.000 0.264 780 G C 0.728 175.560 174.900 -0.113 0.000 0.975 780 G CA 0.829 45.859 45.100 -0.116 0.000 0.642 780 G HN 1.875 nan 8.290 nan 0.000 0.536 781 A N -0.668 122.062 122.820 -0.149 0.000 2.264 781 A HA 0.825 5.835 4.320 1.149 0.000 0.304 781 A C 0.218 177.737 177.584 -0.109 0.000 1.100 781 A CA 0.285 52.252 52.037 -0.116 0.000 0.839 781 A CB 0.923 19.852 19.000 -0.119 0.000 1.121 781 A HN 0.596 nan 8.150 nan 0.000 0.496 782 Q N -0.089 119.681 119.800 -0.051 0.000 2.337 782 Q HA 0.571 5.600 4.340 1.149 0.000 0.270 782 Q C -1.388 174.642 176.000 0.049 0.000 1.043 782 Q CA -0.713 55.095 55.803 0.009 0.000 0.794 782 Q CB 1.978 30.740 28.738 0.040 0.000 1.281 782 Q HN 0.841 nan 8.270 nan 0.000 0.446 783 V N 0.588 120.553 119.914 0.084 0.000 2.555 783 V HA 0.574 5.383 4.120 1.149 0.000 0.302 783 V C -0.819 175.392 176.094 0.195 0.000 1.038 783 V CA -0.894 61.475 62.300 0.115 0.000 0.887 783 V CB 1.594 33.446 31.823 0.048 0.000 0.991 783 V HN 0.853 nan 8.190 nan 0.000 0.434 784 Q N 3.045 122.932 119.800 0.146 0.000 2.245 784 Q HA 0.541 5.570 4.340 1.149 0.000 0.256 784 Q C -0.926 175.073 176.000 -0.002 0.000 0.942 784 Q CA -0.575 55.242 55.803 0.023 0.000 0.896 784 Q CB 2.012 30.806 28.738 0.092 0.000 1.272 784 Q HN 0.965 nan 8.270 nan 0.000 0.442 785 Q N 2.829 122.555 119.800 -0.123 0.000 2.321 785 Q HA 0.485 5.514 4.340 1.149 0.000 0.270 785 Q C -1.854 173.980 176.000 -0.275 0.000 1.032 785 Q CA -0.690 55.064 55.803 -0.081 0.000 0.784 785 Q CB 2.114 30.926 28.738 0.122 0.000 1.264 785 Q HN 0.521 nan 8.270 nan 0.000 0.448 786 V N 4.072 123.801 119.914 -0.309 0.000 2.394 786 V HA 0.423 5.232 4.120 1.149 0.000 0.282 786 V C -0.418 175.483 176.094 -0.322 0.000 1.031 786 V CA -0.624 61.373 62.300 -0.506 0.000 0.881 786 V CB 1.531 33.010 31.823 -0.573 0.000 0.982 786 V HN 0.636 nan 8.190 nan 0.000 0.451 787 V N 5.187 124.908 119.914 -0.320 0.000 2.378 787 V HA 0.415 5.224 4.120 1.149 0.000 0.288 787 V C -0.072 175.909 176.094 -0.189 0.000 1.016 787 V CA -0.851 61.332 62.300 -0.196 0.000 0.840 787 V CB 1.599 33.339 31.823 -0.139 0.000 0.994 787 V HN 0.836 nan 8.190 nan 0.000 0.431 788 N N 5.200 123.817 118.700 -0.140 0.000 2.455 788 N HA 0.572 6.001 4.740 1.149 0.000 0.280 788 N C -0.749 174.729 175.510 -0.054 0.000 1.055 788 N CA -0.181 52.806 53.050 -0.106 0.000 0.961 788 N CB 2.322 40.755 38.487 -0.089 0.000 1.121 788 N HN 0.522 nan 8.380 nan 0.000 0.476 789 I N 0.646 121.207 120.570 -0.016 0.000 2.474 789 I HA 0.294 5.153 4.170 1.149 0.000 0.294 789 I C 0.229 176.411 176.117 0.107 0.000 1.005 789 I CA -0.562 60.781 61.300 0.071 0.000 1.113 789 I CB 1.910 40.025 38.000 0.191 0.000 1.289 789 I HN 0.375 nan 8.210 nan 0.000 0.436 790 E N 5.569 125.794 120.200 0.042 0.000 2.265 790 E HA 0.291 5.330 4.350 1.149 0.000 0.262 790 E C -1.671 174.847 176.600 -0.137 0.000 0.889 790 E CA -0.649 55.740 56.400 -0.018 0.000 0.789 790 E CB 1.936 31.618 29.700 -0.030 0.000 1.221 790 E HN 0.770 nan 8.360 nan 0.000 0.414 791 C N 7.710 126.814 119.300 -0.327 0.000 2.373 791 C HA 0.314 5.463 4.460 1.149 0.000 0.354 791 C C 1.592 176.451 174.990 -0.218 0.000 1.249 791 C CA -0.627 58.130 59.018 -0.436 0.000 1.784 791 C CB -1.055 26.047 27.740 -1.062 0.000 2.408 791 C HN 0.818 nan 8.230 nan 0.000 0.542 792 I N 3.978 124.474 120.570 -0.124 0.000 2.277 792 I HA 0.077 4.936 4.170 1.149 0.000 0.243 792 I C 1.362 177.458 176.117 -0.036 0.000 1.094 792 I CA 1.144 62.404 61.300 -0.066 0.000 1.393 792 I CB -1.111 36.859 38.000 -0.051 0.000 1.078 792 I HN 0.741 nan 8.210 nan 0.000 0.417 793 S N 0.103 115.805 115.700 0.004 0.000 2.615 793 S HA 0.226 5.385 4.470 1.149 0.000 0.269 793 S C -1.519 173.135 174.600 0.091 0.000 1.161 793 S CA -0.896 57.316 58.200 0.021 0.000 0.817 793 S CB 1.446 64.656 63.200 0.017 0.000 1.131 793 S HN 0.375 nan 8.310 nan 0.000 0.467 794 D N 1.382 121.788 120.400 0.009 0.000 2.449 794 D HA 0.271 5.600 4.640 1.149 0.000 0.236 794 D C -0.084 176.247 176.300 0.051 0.000 1.149 794 D CA 0.377 54.334 54.000 -0.073 0.000 0.878 794 D CB -0.041 40.679 40.800 -0.134 0.000 1.198 794 D HN 0.451 nan 8.370 nan 0.000 0.446 795 F N -2.842 117.094 119.950 -0.023 0.000 2.662 795 F HA 0.516 5.723 4.527 1.133 0.000 0.312 795 F C 0.287 176.098 175.800 0.017 0.000 1.113 795 F CA -1.015 56.983 58.000 -0.003 0.000 0.951 795 F CB 1.519 40.521 39.000 0.003 0.000 1.344 795 F HN 0.179 nan 8.300 nan 0.000 0.462 796 T N -1.650 113.035 114.554 0.218 0.000 3.058 796 T HA 0.132 5.171 4.350 1.149 0.000 0.247 796 T C 0.241 175.074 174.700 0.221 0.000 0.987 796 T CA 0.146 62.322 62.100 0.127 0.000 1.062 796 T CB -0.019 68.886 68.868 0.061 0.000 1.048 796 T HN 0.483 nan 8.240 nan 0.000 0.468 797 E N 1.749 122.079 120.200 0.217 0.000 2.438 797 E HA 0.435 5.475 4.350 1.149 0.000 0.261 797 E C -0.310 176.414 176.600 0.206 0.000 1.103 797 E CA 0.019 56.507 56.400 0.147 0.000 0.959 797 E CB 0.609 30.359 29.700 0.082 0.000 0.958 797 E HN 0.418 nan 8.360 nan 0.000 0.447 798 A N 2.986 125.874 122.820 0.114 0.000 2.350 798 A HA 0.599 5.608 4.320 1.149 0.000 0.324 798 A C -2.380 175.250 177.584 0.076 0.000 1.118 798 A CA -1.615 50.521 52.037 0.164 0.000 0.783 798 A CB 0.905 20.033 19.000 0.214 0.000 1.236 798 A HN 0.277 nan 8.150 nan 0.000 0.457 799 P HA 0.299 nan 4.420 nan 0.000 0.270 799 P C -0.776 176.543 177.300 0.032 0.000 1.223 799 P CA -0.155 62.957 63.100 0.020 0.000 0.785 799 P CB 0.626 32.332 31.700 0.010 0.000 0.923 800 V N 2.954 122.869 119.914 0.002 0.000 2.417 800 V HA 0.269 5.078 4.120 1.149 0.000 0.291 800 V C -0.142 175.944 176.094 -0.014 0.000 1.024 800 V CA -0.639 61.659 62.300 -0.004 0.000 0.861 800 V CB 1.455 33.264 31.823 -0.022 0.000 0.985 800 V HN 0.349 nan 8.190 nan 0.000 0.436 801 L N 5.972 127.187 121.223 -0.013 0.000 2.257 801 L HA 0.484 5.513 4.340 1.149 0.000 0.290 801 L C -0.001 176.835 176.870 -0.057 0.000 1.044 801 L CA 0.471 55.298 54.840 -0.020 0.000 0.810 801 L CB 0.767 42.828 42.059 0.004 0.000 1.193 801 L HN 0.713 nan 8.230 nan 0.000 0.425 802 N N 5.415 124.074 118.700 -0.069 0.000 2.408 802 N HA 0.397 5.827 4.740 1.149 0.000 0.280 802 N C -1.406 174.020 175.510 -0.140 0.000 1.002 802 N CA -0.480 52.510 53.050 -0.099 0.000 0.907 802 N CB 1.184 39.619 38.487 -0.087 0.000 1.161 802 N HN 0.515 nan 8.380 nan 0.000 0.488 803 I N 2.322 122.793 120.570 -0.166 0.000 2.406 803 I HA 0.309 5.168 4.170 1.149 0.000 0.290 803 I C -0.105 175.899 176.117 -0.188 0.000 0.999 803 I CA -0.361 60.785 61.300 -0.257 0.000 1.124 803 I CB 1.837 39.685 38.000 -0.253 0.000 1.289 803 I HN 0.378 nan 8.210 nan 0.000 0.441 804 Q N 6.161 125.817 119.800 -0.239 0.000 2.356 804 Q HA 0.829 5.858 4.340 1.149 0.000 0.270 804 Q C -1.401 174.560 176.000 -0.065 0.000 1.058 804 Q CA -0.765 54.956 55.803 -0.138 0.000 0.802 804 Q CB 2.981 31.661 28.738 -0.096 0.000 1.303 804 Q HN 0.604 nan 8.270 nan 0.000 0.444 805 F N -1.935 117.893 119.950 -0.203 0.000 2.770 805 F HA 0.581 5.795 4.527 1.146 0.000 0.313 805 F C -1.703 174.054 175.800 -0.072 0.000 1.154 805 F CA -1.288 56.635 58.000 -0.127 0.000 0.923 805 F CB 1.211 40.167 39.000 -0.073 0.000 1.301 805 F HN 0.250 nan 8.300 nan 0.000 0.449 806 R N 1.507 122.072 120.500 0.108 0.000 2.346 806 R HA 0.529 5.558 4.340 1.149 0.000 0.311 806 R C -2.073 174.376 176.300 0.248 0.000 0.983 806 R CA -0.971 55.113 56.100 -0.027 0.000 0.880 806 R CB 1.688 31.938 30.300 -0.084 0.000 1.100 806 R HN 0.746 nan 8.270 nan 0.000 0.453 807 Y N 0.674 120.968 120.300 -0.010 0.000 2.354 807 Y HA 0.335 5.575 4.550 1.151 0.000 0.330 807 Y C 0.590 176.529 175.900 0.064 0.000 1.011 807 Y CA -0.486 57.706 58.100 0.153 0.000 1.099 807 Y CB 1.796 40.365 38.460 0.182 0.000 1.179 807 Y HN 0.867 nan 8.280 nan 0.000 0.442 808 G N 3.287 111.804 108.800 -0.472 0.000 2.233 808 G HA2 -0.041 4.608 3.960 1.149 0.000 0.270 808 G HA3 -0.041 4.608 3.960 1.149 0.000 0.270 808 G C 1.059 175.833 174.900 -0.211 0.000 1.011 808 G CA 0.978 45.819 45.100 -0.431 0.000 0.762 808 G HN 2.201 nan 8.290 nan 0.000 0.511 809 G N -2.246 106.461 108.800 -0.154 0.000 2.141 809 G HA2 0.156 4.805 3.960 1.149 0.000 0.242 809 G HA3 0.156 4.805 3.960 1.149 0.000 0.242 809 G C 0.614 175.397 174.900 -0.195 0.000 0.982 809 G CA 1.401 46.408 45.100 -0.155 0.000 0.662 809 G HN 2.583 nan 8.290 nan 0.000 0.527 810 T N -1.953 112.496 114.554 -0.176 0.000 2.932 810 T HA 0.728 5.767 4.350 1.149 0.000 0.289 810 T C -0.144 174.405 174.700 -0.252 0.000 1.039 810 T CA -1.008 61.002 62.100 -0.149 0.000 1.024 810 T CB 1.752 70.609 68.868 -0.018 0.000 1.090 810 T HN 0.352 nan 8.240 nan 0.000 0.496 811 F N 2.034 121.923 119.950 -0.101 0.000 2.444 811 F HA 0.362 5.578 4.527 1.147 0.000 0.360 811 F C 0.999 176.642 175.800 -0.261 0.000 1.106 811 F CA -0.499 57.402 58.000 -0.165 0.000 1.170 811 F CB 0.879 39.808 39.000 -0.120 0.000 1.113 811 F HN 0.298 nan 8.300 nan 0.000 0.521 812 Q N 3.285 122.859 119.800 -0.377 0.000 2.290 812 Q HA 0.298 5.327 4.340 1.149 0.000 0.259 812 Q C -0.891 174.828 176.000 -0.467 0.000 0.941 812 Q CA -0.519 54.923 55.803 -0.602 0.000 0.912 812 Q CB 2.048 29.907 28.738 -1.465 0.000 1.244 812 Q HN 0.682 nan 8.270 nan 0.000 0.441 813 N N 1.162 119.724 118.700 -0.230 0.000 2.410 813 N HA 0.514 5.943 4.740 1.149 0.000 0.287 813 N C -1.648 173.806 175.510 -0.093 0.000 1.044 813 N CA -0.292 52.673 53.050 -0.141 0.000 0.881 813 N CB 1.371 39.802 38.487 -0.095 0.000 1.405 813 N HN 0.165 nan 8.380 nan 0.000 0.490 814 V N 1.667 121.522 119.914 -0.098 0.000 2.656 814 V HA 0.593 5.402 4.120 1.149 0.000 0.307 814 V C -0.523 175.463 176.094 -0.181 0.000 1.051 814 V CA -0.616 61.598 62.300 -0.142 0.000 0.893 814 V CB 1.865 33.570 31.823 -0.197 0.000 0.999 814 V HN 0.635 nan 8.190 nan 0.000 0.426 815 S N 2.266 117.854 115.700 -0.186 0.000 2.538 815 S HA 0.835 5.995 4.470 1.149 0.000 0.288 815 S C -1.102 173.401 174.600 -0.162 0.000 1.108 815 S CA -0.545 57.569 58.200 -0.144 0.000 0.971 815 S CB 2.017 65.169 63.200 -0.081 0.000 1.041 815 S HN 0.729 nan 8.310 nan 0.000 0.483 816 V N 3.485 123.325 119.914 -0.123 0.000 2.969 816 V HA 0.510 5.319 4.120 1.149 0.000 0.304 816 V C -1.512 174.594 176.094 0.019 0.000 1.192 816 V CA -0.869 61.397 62.300 -0.056 0.000 0.962 816 V CB 2.124 33.873 31.823 -0.124 0.000 1.045 816 V HN 0.844 nan 8.190 nan 0.000 0.428 817 K N 4.982 125.438 120.400 0.094 0.000 2.298 817 K HA 0.450 5.459 4.320 1.149 0.000 0.280 817 K C -0.606 176.160 176.600 0.275 0.000 1.032 817 K CA -0.313 56.067 56.287 0.156 0.000 0.958 817 K CB 1.149 33.692 32.500 0.073 0.000 0.978 817 K HN 0.558 nan 8.250 nan 0.000 0.472 818 L N 5.980 127.334 121.223 0.219 0.000 2.281 818 L HA 0.169 5.198 4.340 1.149 0.000 0.285 818 L C -1.692 175.312 176.870 0.222 0.000 1.074 818 L CA -1.862 53.063 54.840 0.141 0.000 0.817 818 L CB 1.104 43.208 42.059 0.076 0.000 1.168 818 L HN 0.403 nan 8.230 nan 0.000 0.434 819 P HA 0.089 nan 4.420 nan 0.000 0.231 819 P C -0.406 176.854 177.300 -0.067 0.000 1.756 819 P CA 0.293 63.169 63.100 -0.373 0.000 0.990 819 P CB -0.387 31.009 31.700 -0.505 0.000 1.973 820 I N 2.193 122.845 120.570 0.137 0.000 2.359 820 I HA 0.196 5.055 4.170 1.149 0.000 0.284 820 I C 0.886 177.216 176.117 0.356 0.000 1.018 820 I CA -0.265 61.169 61.300 0.224 0.000 1.173 820 I CB 1.537 39.692 38.000 0.258 0.000 1.326 820 I HN 0.090 nan 8.210 nan 0.000 0.462 821 T N 2.151 116.825 114.554 0.200 0.000 2.942 821 T HA 0.327 5.366 4.350 1.149 0.000 0.289 821 T C 0.710 175.423 174.700 0.022 0.000 1.044 821 T CA -0.814 61.403 62.100 0.195 0.000 1.023 821 T CB 2.227 71.121 68.868 0.044 0.000 1.123 821 T HN 0.324 nan 8.240 nan 0.000 0.512 822 L N 1.726 122.778 121.223 -0.285 0.000 2.079 822 L HA -0.085 4.944 4.340 1.149 0.000 0.210 822 L C 2.332 178.985 176.870 -0.361 0.000 1.081 822 L CA 2.131 56.689 54.840 -0.470 0.000 0.752 822 L CB -1.093 40.579 42.059 -0.645 0.000 0.896 822 L HN 0.905 nan 8.230 nan 0.000 0.433 823 N N -1.317 117.088 118.700 -0.492 0.000 2.573 823 N HA -0.191 5.238 4.740 1.149 0.000 0.187 823 N C 1.232 176.402 175.510 -0.568 0.000 1.107 823 N CA 0.605 53.233 53.050 -0.703 0.000 0.918 823 N CB -0.322 37.498 38.487 -1.112 0.000 0.966 823 N HN 0.362 nan 8.380 nan 0.000 0.448 824 K N 0.442 120.412 120.400 -0.717 0.000 2.283 824 K HA -0.013 4.996 4.320 1.149 0.000 0.202 824 K C 0.413 176.392 176.600 -1.035 0.000 1.048 824 K CA 0.491 56.074 56.287 -1.173 0.000 0.948 824 K CB -0.253 30.964 32.500 -2.138 0.000 0.742 824 K HN 0.323 nan 8.250 nan 0.000 0.458 825 F N -0.113 119.676 119.950 -0.267 0.000 2.713 825 F HA 0.237 5.453 4.527 1.148 0.000 0.294 825 F C 0.492 176.281 175.800 -0.018 0.000 1.152 825 F CA -0.667 57.305 58.000 -0.047 0.000 1.385 825 F CB -0.423 38.580 39.000 0.004 0.000 0.981 825 F HN -0.185 nan 8.300 nan 0.000 0.514 826 F N 1.609 121.525 119.950 -0.057 0.000 2.443 826 F HA 0.186 5.398 4.527 1.143 0.000 0.353 826 F C 0.640 176.464 175.800 0.039 0.000 1.101 826 F CA -0.453 57.513 58.000 -0.056 0.000 1.226 826 F CB 0.655 39.567 39.000 -0.145 0.000 1.140 826 F HN -0.028 nan 8.300 nan 0.000 0.557 827 Q N 7.690 127.723 119.800 0.390 0.000 2.357 827 Q HA 0.330 5.360 4.340 1.149 0.000 0.266 827 Q C -2.601 173.493 176.000 0.157 0.000 1.021 827 Q CA -2.384 53.586 55.803 0.277 0.000 0.784 827 Q CB 1.638 30.600 28.738 0.374 0.000 1.243 827 Q HN 0.210 nan 8.270 nan 0.000 0.465 828 P HA 0.025 nan 4.420 nan 0.000 0.268 828 P C -0.926 176.386 177.300 0.021 0.000 1.205 828 P CA 0.124 63.197 63.100 -0.044 0.000 0.771 828 P CB 0.869 32.535 31.700 -0.057 0.000 0.858 829 T N -0.662 113.900 114.554 0.013 0.000 2.930 829 T HA 0.307 5.346 4.350 1.149 0.000 0.313 829 T C -0.161 174.566 174.700 0.046 0.000 1.019 829 T CA -0.873 61.256 62.100 0.048 0.000 1.004 829 T CB 0.649 69.559 68.868 0.071 0.000 0.987 829 T HN 0.187 nan 8.240 nan 0.000 0.456 830 E N 4.274 124.498 120.200 0.039 0.000 2.354 830 E HA 0.522 5.561 4.350 1.149 0.000 0.269 830 E C 0.251 176.882 176.600 0.052 0.000 1.036 830 E CA -0.237 56.184 56.400 0.035 0.000 0.876 830 E CB 1.398 31.113 29.700 0.026 0.000 1.009 830 E HN 0.931 nan 8.360 nan 0.000 0.416 831 M N -1.205 118.429 119.600 0.057 0.000 2.643 831 M HA 0.650 5.819 4.480 1.149 0.000 0.276 831 M C -1.126 175.214 176.300 0.066 0.000 1.200 831 M CA -1.056 54.288 55.300 0.073 0.000 0.863 831 M CB 1.631 34.295 32.600 0.108 0.000 1.711 831 M HN 0.296 nan 8.290 nan 0.000 0.492 832 A N 1.083 123.946 122.820 0.071 0.000 2.346 832 A HA 0.476 5.485 4.320 1.149 0.000 0.252 832 A C 1.069 178.714 177.584 0.102 0.000 1.089 832 A CA 0.256 52.334 52.037 0.067 0.000 0.797 832 A CB 0.733 19.773 19.000 0.067 0.000 1.047 832 A HN 1.038 nan 8.150 nan 0.000 0.494 833 S N -0.950 114.808 115.700 0.096 0.000 2.370 833 S HA -0.219 4.941 4.470 1.149 0.000 0.226 833 S C 1.969 176.762 174.600 0.321 0.000 1.033 833 S CA 2.024 60.322 58.200 0.164 0.000 1.011 833 S CB -0.412 62.894 63.200 0.177 0.000 0.852 833 S HN 0.766 nan 8.310 nan 0.000 0.457 834 Q N 0.135 120.078 119.800 0.238 0.000 2.084 834 Q HA -0.165 4.864 4.340 1.149 0.000 0.202 834 Q C 1.530 177.664 176.000 0.223 0.000 0.978 834 Q CA 1.857 57.802 55.803 0.237 0.000 0.844 834 Q CB -0.325 28.497 28.738 0.139 0.000 0.898 834 Q HN 0.564 nan 8.270 nan 0.000 0.426 835 D N -0.151 120.351 120.400 0.169 0.000 2.097 835 D HA -0.161 5.168 4.640 1.149 0.000 0.195 835 D C 1.663 178.042 176.300 0.132 0.000 0.989 835 D CA 0.944 55.023 54.000 0.132 0.000 0.827 835 D CB -0.436 40.428 40.800 0.106 0.000 0.966 835 D HN 0.241 nan 8.370 nan 0.000 0.456 836 F N 0.736 120.689 119.950 0.004 0.000 2.065 836 F HA -0.254 4.961 4.527 1.146 0.000 0.298 836 F C 2.173 177.923 175.800 -0.084 0.000 1.112 836 F CA 1.534 59.477 58.000 -0.096 0.000 1.212 836 F CB -0.520 38.304 39.000 -0.292 0.000 0.975 836 F HN -0.140 nan 8.300 nan 0.000 0.476 837 F N 0.465 120.570 119.950 0.258 0.000 2.234 837 F HA -0.203 5.014 4.527 1.150 0.000 0.299 837 F C 2.698 178.565 175.800 0.111 0.000 1.087 837 F CA 1.614 59.721 58.000 0.179 0.000 1.340 837 F CB -0.851 38.252 39.000 0.172 0.000 1.031 837 F HN 0.114 nan 8.300 nan 0.000 0.500 838 Q N 0.824 120.763 119.800 0.232 0.000 2.061 838 Q HA -0.243 4.786 4.340 1.149 0.000 0.204 838 Q C 2.266 178.310 176.000 0.073 0.000 0.984 838 Q CA 1.859 57.746 55.803 0.140 0.000 0.846 838 Q CB -0.102 28.699 28.738 0.105 0.000 0.902 838 Q HN 0.328 nan 8.270 nan 0.000 0.421 839 R N -0.440 120.061 120.500 0.001 0.000 2.092 839 R HA -0.126 4.903 4.340 1.149 0.000 0.231 839 R C 2.077 178.328 176.300 -0.081 0.000 1.119 839 R CA 1.432 57.495 56.100 -0.062 0.000 0.970 839 R CB -0.482 29.750 30.300 -0.112 0.000 0.864 839 R HN 0.538 nan 8.270 nan 0.000 0.440 840 W N 2.124 123.217 121.300 -0.345 0.000 2.342 840 W HA -0.181 5.166 4.660 1.145 0.000 0.297 840 W C 0.503 176.971 176.519 -0.085 0.000 1.213 840 W CA 1.340 58.507 57.345 -0.296 0.000 1.251 840 W CB 0.099 29.353 29.460 -0.344 0.000 1.136 840 W HN 0.024 nan 8.180 nan 0.000 0.526 841 K N 0.295 120.779 120.400 0.141 0.000 2.458 841 K HA -0.015 4.995 4.320 1.149 0.000 0.194 841 K C 1.514 178.111 176.600 -0.005 0.000 1.024 841 K CA 0.276 56.612 56.287 0.081 0.000 1.108 841 K CB 0.001 32.601 32.500 0.167 0.000 0.846 841 K HN 0.288 nan 8.250 nan 0.000 0.518 842 Q N 0.587 120.360 119.800 -0.045 0.000 2.360 842 Q HA 0.088 5.117 4.340 1.149 0.000 0.202 842 Q C 0.118 176.068 176.000 -0.084 0.000 0.915 842 Q CA -0.175 55.599 55.803 -0.048 0.000 0.943 842 Q CB 0.244 28.958 28.738 -0.039 0.000 1.064 842 Q HN 0.213 nan 8.270 nan 0.000 0.511 843 L N 0.874 122.010 121.223 -0.144 0.000 2.490 843 L HA -0.054 4.975 4.340 1.149 0.000 0.274 843 L C 0.780 177.586 176.870 -0.106 0.000 1.201 843 L CA 0.610 55.352 54.840 -0.163 0.000 0.869 843 L CB 0.829 42.726 42.059 -0.271 0.000 1.123 843 L HN 0.052 nan 8.230 nan 0.000 0.484 844 S N 1.929 117.580 115.700 -0.082 0.000 2.931 844 S HA 0.084 5.243 4.470 1.149 0.000 0.251 844 S C 0.715 175.284 174.600 -0.053 0.000 1.078 844 S CA -0.094 58.073 58.200 -0.055 0.000 0.835 844 S CB -0.511 62.665 63.200 -0.039 0.000 0.798 844 S HN 0.729 nan 8.310 nan 0.000 0.495 845 N N 4.473 123.140 118.700 -0.056 0.000 2.427 845 N HA 0.122 5.552 4.740 1.149 0.000 0.269 845 N C -1.659 173.816 175.510 -0.058 0.000 1.235 845 N CA -1.279 51.741 53.050 -0.049 0.000 0.934 845 N CB 1.126 39.585 38.487 -0.047 0.000 1.121 845 N HN 0.191 nan 8.380 nan 0.000 0.480 846 P HA -0.137 nan 4.420 nan 0.000 0.226 846 P C 0.401 177.677 177.300 -0.039 0.000 1.153 846 P CA 1.155 64.229 63.100 -0.043 0.000 0.777 846 P CB 0.299 31.984 31.700 -0.025 0.000 0.794 847 Q N -0.235 119.544 119.800 -0.035 0.000 2.311 847 Q HA -0.045 4.984 4.340 1.149 0.000 0.203 847 Q C 2.012 177.989 176.000 -0.038 0.000 0.954 847 Q CA 0.761 56.546 55.803 -0.029 0.000 0.885 847 Q CB -0.256 28.469 28.738 -0.023 0.000 0.963 847 Q HN 0.464 nan 8.270 nan 0.000 0.471 848 Q N 0.623 120.389 119.800 -0.057 0.000 2.482 848 Q HA -0.028 5.002 4.340 1.149 0.000 0.209 848 Q C -0.060 175.886 176.000 -0.090 0.000 0.961 848 Q CA 0.320 56.080 55.803 -0.071 0.000 0.945 848 Q CB 0.300 28.985 28.738 -0.088 0.000 1.012 848 Q HN 0.222 nan 8.270 nan 0.000 0.515 849 E N 0.846 120.997 120.200 -0.081 0.000 2.102 849 E HA 0.294 5.334 4.350 1.149 0.000 0.263 849 E C -1.450 175.137 176.600 -0.022 0.000 0.894 849 E CA -0.427 55.923 56.400 -0.083 0.000 0.746 849 E CB 1.108 30.742 29.700 -0.110 0.000 1.129 849 E HN -0.132 nan 8.360 nan 0.000 0.416 850 V N 4.804 124.720 119.914 0.005 0.000 2.370 850 V HA 0.307 5.117 4.120 1.149 0.000 0.283 850 V C -0.230 175.907 176.094 0.073 0.000 1.023 850 V CA -0.616 61.706 62.300 0.036 0.000 0.857 850 V CB 1.482 33.326 31.823 0.035 0.000 0.985 850 V HN 0.727 nan 8.190 nan 0.000 0.443 851 Q N 3.479 123.327 119.800 0.081 0.000 2.340 851 Q HA 0.512 5.541 4.340 1.149 0.000 0.268 851 Q C -1.025 175.049 176.000 0.122 0.000 1.031 851 Q CA -0.575 55.296 55.803 0.113 0.000 0.804 851 Q CB 1.955 30.758 28.738 0.109 0.000 1.286 851 Q HN 0.756 nan 8.270 nan 0.000 0.448 852 N N 3.516 122.319 118.700 0.171 0.000 2.399 852 N HA 0.425 5.854 4.740 1.149 0.000 0.284 852 N C -1.742 173.955 175.510 0.311 0.000 1.025 852 N CA -0.381 52.802 53.050 0.222 0.000 0.885 852 N CB 1.094 39.709 38.487 0.215 0.000 1.339 852 N HN 0.550 nan 8.380 nan 0.000 0.487 853 I N 4.733 125.443 120.570 0.234 0.000 2.328 853 I HA 0.403 5.262 4.170 1.149 0.000 0.287 853 I C -0.689 175.558 176.117 0.217 0.000 1.012 853 I CA -0.823 60.564 61.300 0.144 0.000 1.195 853 I CB 0.143 38.185 38.000 0.070 0.000 1.350 853 I HN 0.450 nan 8.210 nan 0.000 0.464 854 F N 3.985 123.991 119.950 0.093 0.000 2.620 854 F HA 0.666 5.895 4.527 1.170 0.000 0.320 854 F C -0.741 175.133 175.800 0.123 0.000 1.069 854 F CA -1.345 56.711 58.000 0.093 0.000 0.953 854 F CB 0.993 40.045 39.000 0.086 0.000 1.322 854 F HN 0.065 nan 8.300 nan 0.000 0.479 855 K N 1.589 122.152 120.400 0.272 0.000 2.249 855 K HA 0.608 5.617 4.320 1.149 0.000 0.280 855 K C -0.296 176.485 176.600 0.301 0.000 1.033 855 K CA -0.609 55.779 56.287 0.168 0.000 0.946 855 K CB 1.495 34.068 32.500 0.121 0.000 1.005 855 K HN 0.850 nan 8.250 nan 0.000 0.469 856 A N 3.031 125.991 122.820 0.234 0.000 2.492 856 A HA 0.044 5.054 4.320 1.149 0.000 0.254 856 A C 0.342 178.019 177.584 0.155 0.000 1.091 856 A CA 0.049 52.298 52.037 0.353 0.000 0.768 856 A CB 0.137 19.348 19.000 0.352 0.000 1.028 856 A HN 0.802 nan 8.150 nan 0.000 0.498 857 K N 1.238 121.644 120.400 0.009 0.000 2.404 857 K HA 0.115 5.124 4.320 1.149 0.000 0.194 857 K C -0.345 175.968 176.600 -0.479 0.000 1.023 857 K CA 0.396 56.520 56.287 -0.272 0.000 1.094 857 K CB 0.111 32.361 32.500 -0.417 0.000 0.841 857 K HN 0.814 nan 8.250 nan 0.000 0.523 858 H N -0.657 118.514 119.070 0.168 0.000 2.980 858 H HA 0.287 5.524 4.556 1.134 0.000 0.367 858 H C -2.720 172.700 175.328 0.154 0.000 1.206 858 H CA -2.715 53.410 56.048 0.128 0.000 1.126 858 H CB 0.662 30.481 29.762 0.095 0.000 1.838 858 H HN -0.237 nan 8.280 nan 0.000 0.552 859 P HA 0.080 nan 4.420 nan 0.000 0.265 859 P C 0.138 177.563 177.300 0.208 0.000 1.193 859 P CA 0.232 63.432 63.100 0.168 0.000 0.765 859 P CB 0.495 32.266 31.700 0.117 0.000 0.823 860 M N 1.899 121.602 119.600 0.173 0.000 3.706 860 M HA 0.074 5.244 4.480 1.149 0.000 0.204 860 M C 0.248 176.649 176.300 0.168 0.000 1.455 860 M CA -0.048 55.377 55.300 0.209 0.000 1.659 860 M CB -0.758 31.889 32.600 0.078 0.000 1.076 860 M HN 0.227 nan 8.290 nan 0.000 0.577 861 D N 0.437 120.936 120.400 0.164 0.000 2.390 861 D HA 0.072 5.401 4.640 1.149 0.000 0.249 861 D C 0.903 177.293 176.300 0.149 0.000 1.144 861 D CA 0.372 54.446 54.000 0.124 0.000 0.880 861 D CB 1.232 42.085 40.800 0.088 0.000 1.182 861 D HN 0.242 nan 8.370 nan 0.000 0.451 862 T N 3.032 117.676 114.554 0.150 0.000 2.643 862 T HA -0.139 4.900 4.350 1.149 0.000 0.264 862 T C 1.420 176.218 174.700 0.163 0.000 1.045 862 T CA 0.917 63.143 62.100 0.211 0.000 1.155 862 T CB -0.070 68.909 68.868 0.185 0.000 0.863 862 T HN 0.465 nan 8.240 nan 0.000 0.420 863 E N 0.914 121.178 120.200 0.106 0.000 2.118 863 E HA -0.073 4.966 4.350 1.149 0.000 0.195 863 E C 2.316 178.942 176.600 0.043 0.000 0.992 863 E CA 0.667 57.111 56.400 0.073 0.000 0.804 863 E CB -0.397 29.333 29.700 0.049 0.000 0.741 863 E HN 0.386 nan 8.360 nan 0.000 0.458 864 I N 1.235 121.829 120.570 0.039 0.000 2.179 864 I HA -0.220 4.639 4.170 1.149 0.000 0.242 864 I C 2.204 178.325 176.117 0.006 0.000 1.088 864 I CA 1.332 62.638 61.300 0.010 0.000 1.357 864 I CB -1.425 36.584 38.000 0.015 0.000 1.051 864 I HN 0.095 nan 8.210 nan 0.000 0.409 865 T N 1.026 115.605 114.554 0.042 0.000 2.720 865 T HA -0.202 4.837 4.350 1.149 0.000 0.268 865 T C 1.966 176.565 174.700 -0.169 0.000 1.037 865 T CA 1.352 63.453 62.100 0.001 0.000 1.144 865 T CB -0.123 68.641 68.868 -0.173 0.000 0.864 865 T HN 0.315 nan 8.240 nan 0.000 0.444 866 K N 1.028 121.353 120.400 -0.125 0.000 1.991 866 K HA -0.049 4.960 4.320 1.149 0.000 0.212 866 K C 2.730 179.312 176.600 -0.031 0.000 1.049 866 K CA 1.349 57.602 56.287 -0.057 0.000 0.932 866 K CB -0.427 32.119 32.500 0.076 0.000 0.717 866 K HN 0.290 nan 8.250 nan 0.000 0.441 867 A N 1.968 124.778 122.820 -0.016 0.000 1.948 867 A HA -0.219 4.790 4.320 1.149 0.000 0.220 867 A C 1.969 179.535 177.584 -0.031 0.000 1.177 867 A CA 1.597 53.623 52.037 -0.020 0.000 0.636 867 A CB -0.308 18.675 19.000 -0.027 0.000 0.815 867 A HN 0.121 nan 8.150 nan 0.000 0.449 868 K N -0.212 120.156 120.400 -0.053 0.000 2.026 868 K HA -0.080 4.929 4.320 1.149 0.000 0.208 868 K C 1.860 178.467 176.600 0.012 0.000 1.048 868 K CA 1.551 57.787 56.287 -0.085 0.000 0.929 868 K CB -0.622 31.742 32.500 -0.226 0.000 0.713 868 K HN 0.649 nan 8.250 nan 0.000 0.439 869 I N 0.622 121.213 120.570 0.035 0.000 2.252 869 I HA -0.247 4.612 4.170 1.149 0.000 0.245 869 I C 2.363 178.532 176.117 0.087 0.000 1.102 869 I CA 0.974 62.316 61.300 0.070 0.000 1.385 869 I CB -0.257 37.734 38.000 -0.015 0.000 1.064 869 I HN 0.036 nan 8.210 nan 0.000 0.414 870 I N 0.838 121.429 120.570 0.034 0.000 2.179 870 I HA -0.228 4.631 4.170 1.149 0.000 0.242 870 I C 2.673 178.806 176.117 0.027 0.000 1.088 870 I CA 1.747 63.057 61.300 0.017 0.000 1.357 870 I CB -0.835 37.170 38.000 0.008 0.000 1.051 870 I HN 0.274 nan 8.210 nan 0.000 0.409 871 G N 0.284 109.105 108.800 0.035 0.000 2.422 871 G HA2 -0.311 4.339 3.960 1.149 0.000 0.218 871 G HA3 -0.311 4.339 3.960 1.149 0.000 0.218 871 G C 1.592 176.537 174.900 0.075 0.000 1.146 871 G CA 0.330 45.449 45.100 0.031 0.000 0.769 871 G HN 0.296 nan 8.290 nan 0.000 0.547 872 F N 1.740 121.668 119.950 -0.037 0.000 2.161 872 F HA 0.117 5.316 4.527 1.119 0.000 0.300 872 F C 2.183 178.022 175.800 0.066 0.000 1.089 872 F CA 1.860 59.866 58.000 0.010 0.000 1.282 872 F CB 0.153 39.176 39.000 0.039 0.000 1.010 872 F HN 0.313 nan 8.300 nan 0.000 0.485 873 G N -1.219 107.577 108.800 -0.006 0.000 2.797 873 G HA2 -0.164 4.485 3.960 1.149 0.000 0.195 873 G HA3 -0.164 4.485 3.960 1.149 0.000 0.195 873 G C 0.549 175.143 174.900 -0.510 0.000 1.026 873 G CA 0.148 45.159 45.100 -0.148 0.000 0.759 873 G HN 0.732 nan 8.290 nan 0.000 0.475 874 S N 0.868 116.075 115.700 -0.822 0.000 2.634 874 S HA 0.775 5.934 4.470 1.149 0.000 0.261 874 S C 0.740 175.158 174.600 -0.304 0.000 1.271 874 S CA 0.759 58.458 58.200 -0.836 0.000 0.985 874 S CB 1.463 64.264 63.200 -0.666 0.000 0.968 874 S HN 1.905 nan 8.310 nan 0.000 0.568 875 A N 0.233 122.937 122.820 -0.192 0.000 2.322 875 A HA 0.596 5.605 4.320 1.149 0.000 0.269 875 A C -0.438 177.115 177.584 -0.052 0.000 1.094 875 A CA -0.663 51.325 52.037 -0.081 0.000 0.807 875 A CB 0.056 19.034 19.000 -0.038 0.000 1.047 875 A HN 0.985 nan 8.150 nan 0.000 0.487 876 L N 2.528 123.737 121.223 -0.023 0.000 2.276 876 L HA 0.491 5.520 4.340 1.149 0.000 0.286 876 L C -0.840 176.019 176.870 -0.019 0.000 1.024 876 L CA -0.070 54.770 54.840 0.000 0.000 0.826 876 L CB 0.371 42.451 42.059 0.036 0.000 1.211 876 L HN 0.551 nan 8.230 nan 0.000 0.422 877 L N 4.974 126.161 121.223 -0.061 0.000 2.276 877 L HA 0.457 5.486 4.340 1.149 0.000 0.286 877 L C 0.297 177.097 176.870 -0.116 0.000 1.061 877 L CA -0.589 54.190 54.840 -0.103 0.000 0.807 877 L CB 0.765 42.709 42.059 -0.192 0.000 1.177 877 L HN 0.511 nan 8.230 nan 0.000 0.429 878 E N 3.182 123.333 120.200 -0.083 0.000 2.318 878 E HA 0.077 5.116 4.350 1.149 0.000 0.265 878 E C 0.168 176.709 176.600 -0.098 0.000 1.069 878 E CA -0.410 55.941 56.400 -0.082 0.000 0.893 878 E CB 0.828 30.499 29.700 -0.049 0.000 1.076 878 E HN 0.610 nan 8.360 nan 0.000 0.414 879 E N -0.295 119.846 120.200 -0.100 0.000 2.183 879 E HA -0.205 4.835 4.350 1.149 0.000 0.196 879 E C -0.201 176.351 176.600 -0.080 0.000 1.364 879 E CA 0.280 56.631 56.400 -0.082 0.000 0.700 879 E CB -2.246 27.424 29.700 -0.050 0.000 1.106 879 E HN 0.208 nan 8.360 nan 0.000 0.347 880 V N -0.481 119.347 119.914 -0.142 0.000 2.948 880 V HA 0.047 4.856 4.120 1.149 0.000 0.234 880 V C 0.968 177.035 176.094 -0.045 0.000 1.205 880 V CA 1.055 63.255 62.300 -0.166 0.000 1.234 880 V CB 0.293 31.772 31.823 -0.573 0.000 1.020 880 V HN 0.414 nan 8.190 nan 0.000 0.491 881 D N 0.905 121.215 120.400 -0.150 0.000 2.295 881 D HA 0.184 5.513 4.640 1.149 0.000 0.248 881 D C -1.778 174.473 176.300 -0.082 0.000 1.154 881 D CA -1.719 52.228 54.000 -0.088 0.000 0.857 881 D CB 2.156 42.860 40.800 -0.161 0.000 1.117 881 D HN 0.064 nan 8.370 nan 0.000 0.468 882 P HA -0.115 nan 4.420 nan 0.000 0.218 882 P C 0.269 177.519 177.300 -0.083 0.000 1.148 882 P CA 0.602 63.663 63.100 -0.063 0.000 0.822 882 P CB 0.152 31.816 31.700 -0.060 0.000 0.784 883 N N 0.497 119.140 118.700 -0.096 0.000 2.399 883 N HA 0.026 5.455 4.740 1.149 0.000 0.259 883 N C -1.415 174.001 175.510 -0.157 0.000 1.160 883 N CA -1.947 51.035 53.050 -0.112 0.000 0.946 883 N CB 0.380 38.803 38.487 -0.106 0.000 1.156 883 N HN 0.041 nan 8.380 nan 0.000 0.489 884 P HA -0.096 nan 4.420 nan 0.000 0.226 884 P C 0.526 177.666 177.300 -0.268 0.000 1.146 884 P CA 0.663 63.652 63.100 -0.184 0.000 0.773 884 P CB 0.269 31.892 31.700 -0.128 0.000 0.772 885 A N -1.132 121.534 122.820 -0.257 0.000 2.123 885 A HA 0.029 5.038 4.320 1.149 0.000 0.214 885 A C 1.114 178.390 177.584 -0.513 0.000 1.152 885 A CA 0.319 52.174 52.037 -0.304 0.000 0.728 885 A CB -0.531 18.364 19.000 -0.174 0.000 0.814 885 A HN 0.195 nan 8.150 nan 0.000 0.464 886 N N -0.851 117.571 118.700 -0.464 0.000 2.476 886 N HA 0.588 6.018 4.740 1.149 0.000 0.275 886 N C -1.108 173.959 175.510 -0.737 0.000 1.190 886 N CA -0.069 52.703 53.050 -0.463 0.000 0.977 886 N CB 0.461 38.820 38.487 -0.214 0.000 1.200 886 N HN 0.143 nan 8.380 nan 0.000 0.515 887 F N -0.527 119.366 119.950 -0.095 0.000 2.520 887 F HA 0.533 5.754 4.527 1.157 0.000 0.322 887 F C -0.021 175.694 175.800 -0.143 0.000 1.103 887 F CA -0.923 57.013 58.000 -0.107 0.000 0.926 887 F CB 1.408 40.359 39.000 -0.081 0.000 1.154 887 F HN -0.081 nan 8.300 nan 0.000 0.453 888 V N 1.632 121.525 119.914 -0.035 0.000 2.656 888 V HA 0.906 5.716 4.120 1.149 0.000 0.307 888 V C -0.051 175.982 176.094 -0.102 0.000 1.051 888 V CA -0.689 61.499 62.300 -0.185 0.000 0.893 888 V CB 1.842 33.335 31.823 -0.550 0.000 0.999 888 V HN 0.957 nan 8.190 nan 0.000 0.426 889 G N 2.160 110.959 108.800 -0.001 0.000 2.574 889 G HA2 0.892 5.541 3.960 1.149 0.000 0.299 889 G HA3 0.892 5.541 3.960 1.149 0.000 0.299 889 G C -1.212 173.791 174.900 0.172 0.000 1.298 889 G CA -0.305 44.826 45.100 0.051 0.000 0.952 889 G HN 1.225 nan 8.290 nan 0.000 0.477 890 A N -0.529 122.352 122.820 0.102 0.000 2.547 890 A HA 1.006 6.015 4.320 1.149 0.000 0.297 890 A C -0.141 177.451 177.584 0.014 0.000 1.056 890 A CA 0.078 52.211 52.037 0.160 0.000 0.688 890 A CB 1.767 20.927 19.000 0.268 0.000 1.282 890 A HN 2.275 nan 8.150 nan 0.000 0.400 891 G N -0.192 108.656 108.800 0.080 0.000 2.495 891 G HA2 0.562 5.211 3.960 1.149 0.000 0.294 891 G HA3 0.562 5.211 3.960 1.149 0.000 0.294 891 G C -1.774 173.303 174.900 0.296 0.000 1.397 891 G CA -0.552 44.597 45.100 0.082 0.000 0.790 891 G HN 0.811 nan 8.290 nan 0.000 0.486 892 I N 0.907 121.626 120.570 0.248 0.000 2.433 892 I HA 0.381 5.240 4.170 1.149 0.000 0.292 892 I C -0.406 175.628 176.117 -0.139 0.000 1.001 892 I CA -0.936 60.367 61.300 0.006 0.000 1.119 892 I CB 1.932 39.815 38.000 -0.195 0.000 1.289 892 I HN 0.165 nan 8.210 nan 0.000 0.438 893 I N 5.714 126.124 120.570 -0.267 0.000 2.325 893 I HA 0.211 5.070 4.170 1.149 0.000 0.291 893 I C 0.026 175.978 176.117 -0.274 0.000 1.019 893 I CA -0.321 60.761 61.300 -0.362 0.000 1.302 893 I CB 0.421 38.176 38.000 -0.408 0.000 1.401 893 I HN 0.415 nan 8.210 nan 0.000 0.485 894 H N 4.679 123.772 119.070 0.039 0.000 2.517 894 H HA 0.463 5.708 4.556 1.148 0.000 0.317 894 H C 0.347 175.665 175.328 -0.016 0.000 1.080 894 H CA -0.154 55.923 56.048 0.048 0.000 1.301 894 H CB 1.609 31.438 29.762 0.110 0.000 1.425 894 H HN 0.602 nan 8.280 nan 0.000 0.471 895 T N -1.039 113.566 114.554 0.084 0.000 2.864 895 T HA 0.219 5.258 4.350 1.149 0.000 0.299 895 T C 1.182 175.882 174.700 -0.000 0.000 1.166 895 T CA -1.083 60.998 62.100 -0.031 0.000 1.007 895 T CB 2.688 71.522 68.868 -0.056 0.000 1.219 895 T HN 0.517 nan 8.240 nan 0.000 0.506 896 K N 0.118 120.498 120.400 -0.033 0.000 2.032 896 K HA -0.161 4.848 4.320 1.149 0.000 0.209 896 K C 2.046 178.644 176.600 -0.004 0.000 1.048 896 K CA 2.445 58.721 56.287 -0.017 0.000 0.927 896 K CB -0.766 31.716 32.500 -0.030 0.000 0.712 896 K HN 0.827 nan 8.250 nan 0.000 0.441 897 T N -2.698 111.852 114.554 -0.007 0.000 3.035 897 T HA -0.012 5.028 4.350 1.149 0.000 0.259 897 T C 0.967 175.671 174.700 0.006 0.000 1.078 897 T CA 0.795 62.894 62.100 -0.002 0.000 1.132 897 T CB 0.002 68.866 68.868 -0.007 0.000 0.900 897 T HN 0.350 nan 8.240 nan 0.000 0.480 898 T N 0.350 114.909 114.554 0.009 0.000 2.932 898 T HA 0.495 5.535 4.350 1.149 0.000 0.318 898 T C -2.121 172.594 174.700 0.025 0.000 1.265 898 T CA -0.970 61.138 62.100 0.013 0.000 1.036 898 T CB 2.169 71.035 68.868 -0.003 0.000 1.209 898 T HN -0.007 nan 8.240 nan 0.000 0.484 899 Q N 2.774 122.595 119.800 0.036 0.000 2.372 899 Q HA 0.501 5.530 4.340 1.149 0.000 0.259 899 Q C -0.760 175.225 176.000 -0.025 0.000 0.993 899 Q CA -0.518 55.305 55.803 0.033 0.000 0.854 899 Q CB 1.144 29.947 28.738 0.109 0.000 1.231 899 Q HN 0.710 nan 8.270 nan 0.000 0.462 900 I N 1.374 121.901 120.570 -0.073 0.000 2.304 900 I HA 0.317 5.177 4.170 1.149 0.000 0.291 900 I C 0.977 177.064 176.117 -0.051 0.000 1.018 900 I CA -0.222 61.039 61.300 -0.066 0.000 1.260 900 I CB 1.485 39.433 38.000 -0.087 0.000 1.390 900 I HN 0.525 nan 8.210 nan 0.000 0.475 901 G N 5.271 114.059 108.800 -0.020 0.000 2.406 901 G HA2 0.442 5.091 3.960 1.149 0.000 0.251 901 G HA3 0.442 5.091 3.960 1.149 0.000 0.251 901 G C -0.785 174.137 174.900 0.035 0.000 1.271 901 G CA -0.102 45.006 45.100 0.013 0.000 0.859 901 G HN 0.686 nan 8.290 nan 0.000 0.540 902 C N 2.055 121.422 119.300 0.112 0.000 2.609 902 C HA 0.676 5.825 4.460 1.149 0.000 0.313 902 C C -0.065 175.052 174.990 0.211 0.000 1.175 902 C CA -0.728 58.390 59.018 0.166 0.000 1.434 902 C CB 0.608 28.522 27.740 0.290 0.000 2.005 902 C HN 0.655 nan 8.230 nan 0.000 0.471 903 L N 3.472 124.822 121.223 0.212 0.000 2.354 903 L HA 0.934 5.963 4.340 1.149 0.000 0.264 903 L C -0.827 176.328 176.870 0.475 0.000 1.008 903 L CA -0.688 54.370 54.840 0.364 0.000 0.819 903 L CB 1.750 44.001 42.059 0.320 0.000 1.339 903 L HN 0.666 nan 8.230 nan 0.000 0.420 904 L N 0.082 121.630 121.223 0.542 0.000 2.582 904 L HA 0.746 5.775 4.340 1.149 0.000 0.257 904 L C -1.072 175.973 176.870 0.292 0.000 0.974 904 L CA -0.632 54.462 54.840 0.423 0.000 0.851 904 L CB 2.117 44.347 42.059 0.285 0.000 1.424 904 L HN 0.612 nan 8.230 nan 0.000 0.412 905 R N 2.057 122.699 120.500 0.237 0.000 2.515 905 R HA 0.745 5.774 4.340 1.149 0.000 0.291 905 R C -2.181 174.181 176.300 0.103 0.000 1.046 905 R CA -0.731 55.429 56.100 0.099 0.000 0.914 905 R CB 1.901 32.221 30.300 0.033 0.000 1.191 905 R HN 0.838 nan 8.270 nan 0.000 0.435 906 L N 3.457 124.734 121.223 0.090 0.000 2.305 906 L HA 0.465 5.494 4.340 1.149 0.000 0.284 906 L C -1.027 175.927 176.870 0.139 0.000 1.013 906 L CA -0.014 54.874 54.840 0.081 0.000 0.819 906 L CB 1.724 43.761 42.059 -0.037 0.000 1.227 906 L HN 0.651 nan 8.230 nan 0.000 0.417 907 E N 6.809 127.068 120.200 0.099 0.000 2.141 907 E HA 0.398 5.437 4.350 1.149 0.000 0.259 907 E C -2.433 174.165 176.600 -0.002 0.000 0.883 907 E CA -1.813 54.613 56.400 0.042 0.000 0.744 907 E CB 1.365 31.065 29.700 0.000 0.000 1.150 907 E HN 0.454 nan 8.360 nan 0.000 0.420 908 P HA 0.126 nan 4.420 nan 0.000 0.282 908 P C -0.825 176.312 177.300 -0.272 0.000 1.249 908 P CA -0.599 62.319 63.100 -0.303 0.000 0.806 908 P CB 0.648 32.258 31.700 -0.150 0.000 0.984 909 N N 2.904 121.385 118.700 -0.364 0.000 2.617 909 N HA 0.107 5.537 4.740 1.149 0.000 0.263 909 N C 0.388 175.757 175.510 -0.234 0.000 1.074 909 N CA -0.250 52.662 53.050 -0.230 0.000 0.841 909 N CB 0.366 38.739 38.487 -0.192 0.000 1.221 909 N HN 0.014 nan 8.380 nan 0.000 0.529 910 L N 2.106 123.224 121.223 -0.175 0.000 2.042 910 L HA -0.086 4.943 4.340 1.149 0.000 0.210 910 L C 2.318 179.128 176.870 -0.099 0.000 1.076 910 L CA 1.627 56.387 54.840 -0.134 0.000 0.749 910 L CB -0.626 41.381 42.059 -0.086 0.000 0.893 910 L HN 0.560 nan 8.230 nan 0.000 0.432 911 Q N -0.862 118.888 119.800 -0.084 0.000 2.079 911 Q HA -0.028 5.002 4.340 1.149 0.000 0.200 911 Q C 2.334 178.295 176.000 -0.064 0.000 0.974 911 Q CA 1.683 57.449 55.803 -0.062 0.000 0.840 911 Q CB -0.537 28.170 28.738 -0.052 0.000 0.898 911 Q HN 0.517 nan 8.270 nan 0.000 0.430 912 A N 0.102 122.872 122.820 -0.083 0.000 2.119 912 A HA -0.070 4.939 4.320 1.149 0.000 0.216 912 A C 0.552 178.082 177.584 -0.089 0.000 1.152 912 A CA 0.425 52.415 52.037 -0.078 0.000 0.708 912 A CB 0.155 19.103 19.000 -0.086 0.000 0.805 912 A HN 0.301 nan 8.150 nan 0.000 0.460 913 Q N -1.843 117.882 119.800 -0.126 0.000 2.481 913 Q HA -0.159 4.870 4.340 1.149 0.000 0.283 913 Q C -0.449 175.447 176.000 -0.173 0.000 1.292 913 Q CA 1.241 56.965 55.803 -0.131 0.000 0.819 913 Q CB -1.940 26.768 28.738 -0.050 0.000 1.202 913 Q HN 0.794 nan 8.270 nan 0.000 0.446 914 M N -0.806 118.620 119.600 -0.291 0.000 2.691 914 M HA 0.626 5.796 4.480 1.149 0.000 0.293 914 M C -0.700 175.253 176.300 -0.577 0.000 1.259 914 M CA -0.676 54.431 55.300 -0.321 0.000 0.827 914 M CB 2.116 34.603 32.600 -0.188 0.000 1.753 914 M HN 0.051 nan 8.290 nan 0.000 0.465 915 Y N -0.505 119.442 120.300 -0.588 0.000 2.605 915 Y HA 0.653 5.898 4.550 1.159 0.000 0.343 915 Y C -0.590 174.978 175.900 -0.553 0.000 1.036 915 Y CA -0.906 56.803 58.100 -0.651 0.000 1.065 915 Y CB 1.975 39.809 38.460 -1.044 0.000 1.288 915 Y HN 0.509 nan 8.280 nan 0.000 0.481 916 R N 2.343 122.782 120.500 -0.102 0.000 2.473 916 R HA 0.583 5.613 4.340 1.149 0.000 0.303 916 R C -2.294 174.054 176.300 0.081 0.000 1.002 916 R CA -0.747 55.350 56.100 -0.005 0.000 0.884 916 R CB 1.004 31.314 30.300 0.016 0.000 1.173 916 R HN 0.679 nan 8.270 nan 0.000 0.464 917 L N 3.279 124.612 121.223 0.184 0.000 2.295 917 L HA 0.570 5.599 4.340 1.149 0.000 0.285 917 L C -1.153 175.831 176.870 0.190 0.000 1.035 917 L CA 0.258 55.214 54.840 0.193 0.000 0.806 917 L CB 2.233 44.452 42.059 0.266 0.000 1.214 917 L HN 0.615 nan 8.230 nan 0.000 0.426 918 T N 6.229 120.907 114.554 0.206 0.000 2.840 918 T HA 0.520 5.559 4.350 1.149 0.000 0.287 918 T C -0.888 173.987 174.700 0.292 0.000 0.991 918 T CA -0.438 61.815 62.100 0.256 0.000 0.964 918 T CB 0.998 70.082 68.868 0.359 0.000 0.954 918 T HN 0.302 nan 8.240 nan 0.000 0.438 919 L N 3.609 124.947 121.223 0.191 0.000 2.329 919 L HA 0.627 5.656 4.340 1.149 0.000 0.279 919 L C 0.144 177.028 176.870 0.023 0.000 1.014 919 L CA -0.493 54.441 54.840 0.156 0.000 0.814 919 L CB 1.704 43.838 42.059 0.125 0.000 1.257 919 L HN 0.589 nan 8.230 nan 0.000 0.424 920 R N 1.549 122.025 120.500 -0.039 0.000 2.518 920 R HA 0.483 5.512 4.340 1.149 0.000 0.296 920 R C -0.528 175.703 176.300 -0.115 0.000 1.080 920 R CA -0.392 55.570 56.100 -0.230 0.000 0.922 920 R CB 2.346 32.230 30.300 -0.693 0.000 1.184 920 R HN 0.802 nan 8.270 nan 0.000 0.445 921 T N -2.257 112.245 114.554 -0.085 0.000 2.831 921 T HA 0.246 5.285 4.350 1.149 0.000 0.287 921 T C 0.904 175.562 174.700 -0.069 0.000 1.070 921 T CA -0.604 61.468 62.100 -0.048 0.000 1.010 921 T CB 1.638 70.496 68.868 -0.017 0.000 1.264 921 T HN 0.338 nan 8.240 nan 0.000 0.532 922 S N -0.831 114.837 115.700 -0.053 0.000 2.631 922 S HA 0.255 5.414 4.470 1.149 0.000 0.217 922 S C 0.366 174.938 174.600 -0.047 0.000 0.958 922 S CA -0.312 57.857 58.200 -0.052 0.000 0.920 922 S CB -0.580 62.596 63.200 -0.040 0.000 0.776 922 S HN 0.788 nan 8.310 nan 0.000 0.517 923 K N 1.534 121.905 120.400 -0.049 0.000 2.615 923 K HA 0.161 5.170 4.320 1.149 0.000 0.249 923 K C -0.224 176.349 176.600 -0.044 0.000 0.977 923 K CA -0.327 55.933 56.287 -0.045 0.000 0.833 923 K CB 1.284 33.756 32.500 -0.047 0.000 1.208 923 K HN -0.002 nan 8.250 nan 0.000 0.443 924 D N 2.438 122.815 120.400 -0.038 0.000 2.157 924 D HA -0.284 5.045 4.640 1.149 0.000 0.191 924 D C 1.237 177.519 176.300 -0.028 0.000 1.004 924 D CA 2.678 56.659 54.000 -0.032 0.000 0.854 924 D CB -0.817 39.967 40.800 -0.027 0.000 0.936 924 D HN 0.698 nan 8.370 nan 0.000 0.446 925 T N -1.491 113.044 114.554 -0.031 0.000 2.867 925 T HA -0.058 4.981 4.350 1.149 0.000 0.268 925 T C 2.265 176.935 174.700 -0.049 0.000 1.057 925 T CA 1.216 63.296 62.100 -0.033 0.000 1.136 925 T CB -0.758 68.092 68.868 -0.031 0.000 0.874 925 T HN 0.114 nan 8.240 nan 0.000 0.466 926 V N 1.781 121.658 119.914 -0.061 0.000 2.270 926 V HA -0.149 4.660 4.120 1.149 0.000 0.245 926 V C 3.055 179.124 176.094 -0.042 0.000 1.043 926 V CA 2.029 64.278 62.300 -0.084 0.000 1.014 926 V CB -0.951 30.813 31.823 -0.099 0.000 0.645 926 V HN 0.511 nan 8.190 nan 0.000 0.447 927 S N -0.517 115.170 115.700 -0.022 0.000 2.374 927 S HA -0.336 4.823 4.470 1.149 0.000 0.227 927 S C 1.965 176.576 174.600 0.019 0.000 1.037 927 S CA 2.034 60.239 58.200 0.008 0.000 1.024 927 S CB -0.366 62.829 63.200 -0.008 0.000 0.861 927 S HN 0.588 nan 8.310 nan 0.000 0.456 928 Q N 1.560 121.361 119.800 0.002 0.000 1.993 928 Q HA -0.073 4.957 4.340 1.149 0.000 0.202 928 Q C 2.208 178.216 176.000 0.012 0.000 0.984 928 Q CA 1.706 57.513 55.803 0.007 0.000 0.837 928 Q CB -0.346 28.391 28.738 -0.002 0.000 0.902 928 Q HN 0.297 nan 8.270 nan 0.000 0.423 929 R N -0.182 120.315 120.500 -0.005 0.000 2.081 929 R HA -0.033 4.996 4.340 1.149 0.000 0.235 929 R C 2.108 178.436 176.300 0.046 0.000 1.131 929 R CA 1.535 57.633 56.100 -0.003 0.000 0.960 929 R CB -0.676 29.586 30.300 -0.063 0.000 0.856 929 R HN 0.432 nan 8.270 nan 0.000 0.436 930 L N -0.907 120.359 121.223 0.072 0.000 2.093 930 L HA -0.169 4.860 4.340 1.149 0.000 0.208 930 L C 2.659 179.641 176.870 0.188 0.000 1.085 930 L CA 1.141 56.119 54.840 0.230 0.000 0.755 930 L CB -0.585 41.633 42.059 0.264 0.000 0.904 930 L HN 0.359 nan 8.230 nan 0.000 0.435 931 C N 0.775 120.134 119.300 0.099 0.000 2.446 931 C HA -0.138 5.011 4.460 1.149 0.000 0.277 931 C C 2.642 177.629 174.990 -0.004 0.000 1.275 931 C CA 1.054 60.102 59.018 0.051 0.000 1.727 931 C CB -0.572 27.201 27.740 0.055 0.000 2.010 931 C HN 0.543 nan 8.230 nan 0.000 0.486 932 E N 0.502 120.707 120.200 0.007 0.000 2.031 932 E HA -0.207 4.832 4.350 1.149 0.000 0.193 932 E C 2.110 178.697 176.600 -0.022 0.000 0.994 932 E CA 1.376 57.762 56.400 -0.022 0.000 0.800 932 E CB -0.342 29.361 29.700 0.005 0.000 0.752 932 E HN 0.616 nan 8.360 nan 0.000 0.447 933 L N 0.444 121.702 121.223 0.058 0.000 1.989 933 L HA -0.225 4.804 4.340 1.149 0.000 0.211 933 L C 2.566 179.434 176.870 -0.003 0.000 1.071 933 L CA 0.765 55.676 54.840 0.119 0.000 0.749 933 L CB -0.351 41.891 42.059 0.305 0.000 0.890 933 L HN 0.180 nan 8.230 nan 0.000 0.431 934 L N -0.872 120.261 121.223 -0.149 0.000 2.093 934 L HA -0.144 4.885 4.340 1.149 0.000 0.208 934 L C 2.603 179.374 176.870 -0.164 0.000 1.085 934 L CA 1.580 56.197 54.840 -0.372 0.000 0.755 934 L CB -0.491 41.204 42.059 -0.607 0.000 0.904 934 L HN 0.099 nan 8.230 nan 0.000 0.435 935 S N -0.660 114.887 115.700 -0.254 0.000 2.383 935 S HA -0.257 4.902 4.470 1.149 0.000 0.229 935 S C 1.853 176.092 174.600 -0.602 0.000 1.030 935 S CA 1.492 59.290 58.200 -0.669 0.000 1.002 935 S CB -0.302 62.460 63.200 -0.730 0.000 0.829 935 S HN 0.593 nan 8.310 nan 0.000 0.467 936 E N 0.470 120.488 120.200 -0.303 0.000 2.347 936 E HA -0.117 4.922 4.350 1.149 0.000 0.196 936 E C 1.608 178.130 176.600 -0.130 0.000 1.008 936 E CA 0.530 56.822 56.400 -0.180 0.000 0.852 936 E CB 0.078 29.736 29.700 -0.071 0.000 0.783 936 E HN 0.345 nan 8.360 nan 0.000 0.505 937 Q N -0.604 119.052 119.800 -0.239 0.000 2.378 937 Q HA 0.021 5.051 4.340 1.149 0.000 0.205 937 Q C -0.035 175.669 176.000 -0.493 0.000 0.954 937 Q CA 0.707 56.248 55.803 -0.438 0.000 0.901 937 Q CB 0.192 28.454 28.738 -0.792 0.000 0.981 937 Q HN 0.190 nan 8.270 nan 0.000 0.483 938 F N 0.000 119.954 119.950 0.006 0.000 2.286 938 F HA 0.000 5.227 4.527 1.167 0.000 0.279 938 F CA 0.000 58.047 58.000 0.078 0.000 1.383 938 F CB 0.000 38.769 39.000 -0.385 0.000 1.145 938 F HN 0.000 nan 8.300 nan 0.000 0.574