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 1kyu_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 3.973 3.960 0.021 0.000 0.244 692 G C 0.000 174.894 174.900 -0.011 0.000 0.946 692 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 693 S N 3.346 119.037 115.700 -0.014 0.000 2.489 693 S HA 0.604 5.087 4.470 0.021 0.000 0.277 693 S C -1.802 172.797 174.600 -0.002 0.000 1.230 693 S CA -0.610 57.584 58.200 -0.009 0.000 1.053 693 S CB 1.436 64.628 63.200 -0.013 0.000 0.955 693 S HN 0.578 nan 8.310 nan 0.000 0.488 694 P HA 0.629 nan 4.420 nan 0.000 0.278 694 P C 0.209 177.514 177.300 0.008 0.000 1.266 694 P CA -0.183 62.920 63.100 0.006 0.000 0.807 694 P CB 0.366 32.069 31.700 0.006 0.000 1.094 695 G N -0.049 108.758 108.800 0.011 0.000 2.699 695 G HA2 -0.129 3.843 3.960 0.021 0.000 0.686 695 G HA3 -0.129 3.843 3.960 0.021 0.000 0.686 695 G C -0.417 174.494 174.900 0.018 0.000 1.301 695 G CA -0.658 44.451 45.100 0.014 0.000 0.816 695 G HN 0.581 nan 8.290 nan 0.000 0.595 696 I N 1.010 121.592 120.570 0.020 0.000 2.752 696 I HA 0.046 4.229 4.170 0.021 0.000 0.289 696 I C 0.964 177.098 176.117 0.030 0.000 1.197 696 I CA 0.160 61.475 61.300 0.025 0.000 1.432 696 I CB 0.357 38.372 38.000 0.025 0.000 1.359 696 I HN 0.287 nan 8.210 nan 0.000 0.571 697 R N 6.550 127.071 120.500 0.035 0.000 3.785 697 R HA 0.418 4.771 4.340 0.021 0.000 0.255 697 R C -1.112 175.221 176.300 0.054 0.000 1.485 697 R CA -0.708 55.418 56.100 0.044 0.000 1.555 697 R CB -0.334 29.993 30.300 0.045 0.000 1.362 697 R HN 0.373 nan 8.270 nan 0.000 0.702 698 L N -0.770 120.484 121.223 0.052 0.000 2.439 698 L HA 0.558 4.910 4.340 0.021 0.000 0.270 698 L C 0.715 177.622 176.870 0.062 0.000 0.972 698 L CA 0.434 55.306 54.840 0.053 0.000 0.836 698 L CB 1.990 44.072 42.059 0.039 0.000 1.255 698 L HN 0.666 nan 8.230 nan 0.000 0.404 699 G N 2.527 111.376 108.800 0.082 0.000 2.147 699 G HA2 -0.244 3.729 3.960 0.021 0.000 0.244 699 G HA3 -0.244 3.729 3.960 0.021 0.000 0.244 699 G C 0.154 175.125 174.900 0.118 0.000 1.005 699 G CA 0.489 45.654 45.100 0.108 0.000 0.713 699 G HN 1.160 nan 8.290 nan 0.000 0.515 700 S N -1.116 114.651 115.700 0.112 0.000 2.738 700 S HA 0.745 5.227 4.470 0.021 0.000 0.284 700 S C 1.656 176.324 174.600 0.112 0.000 1.146 700 S CA 0.716 58.970 58.200 0.089 0.000 0.997 700 S CB 1.612 64.851 63.200 0.065 0.000 1.081 700 S HN 1.413 nan 8.310 nan 0.000 0.553 701 S N -0.740 115.000 115.700 0.067 0.000 2.603 701 S HA 0.059 4.542 4.470 0.021 0.000 0.220 701 S C 0.709 175.359 174.600 0.083 0.000 0.967 701 S CA 0.402 58.635 58.200 0.055 0.000 0.920 701 S CB -0.798 62.404 63.200 0.004 0.000 0.773 701 S HN 0.893 nan 8.310 nan 0.000 0.529 702 E N -0.349 119.907 120.200 0.094 0.000 2.876 702 E HA 0.242 4.605 4.350 0.021 0.000 0.208 702 E C -0.247 176.470 176.600 0.195 0.000 0.981 702 E CA -0.299 56.182 56.400 0.135 0.000 1.174 702 E CB -0.002 29.698 29.700 0.001 0.000 1.047 702 E HN 0.053 nan 8.360 nan 0.000 0.477 703 D N 2.438 122.949 120.400 0.185 0.000 2.154 703 D HA -0.181 4.472 4.640 0.021 0.000 0.190 703 D C 1.032 177.450 176.300 0.196 0.000 1.003 703 D CA 1.347 55.449 54.000 0.169 0.000 0.849 703 D CB -0.004 40.892 40.800 0.159 0.000 0.942 703 D HN 0.246 nan 8.370 nan 0.000 0.446 704 N N -0.878 117.974 118.700 0.254 0.000 2.204 704 N HA 0.033 4.786 4.740 0.021 0.000 0.219 704 N C 1.025 176.765 175.510 0.384 0.000 1.151 704 N CA -0.237 52.988 53.050 0.291 0.000 0.867 704 N CB 0.256 38.939 38.487 0.328 0.000 1.043 704 N HN 0.117 nan 8.380 nan 0.000 0.516 705 F N 2.855 122.929 119.950 0.207 0.000 2.065 705 F HA -0.262 4.274 4.527 0.014 0.000 0.298 705 F C 2.272 178.208 175.800 0.227 0.000 1.112 705 F CA 1.854 59.975 58.000 0.201 0.000 1.212 705 F CB -0.139 38.934 39.000 0.121 0.000 0.975 705 F HN 0.110 nan 8.300 nan 0.000 0.476 706 A N 0.362 123.363 122.820 0.302 0.000 2.032 706 A HA -0.227 4.106 4.320 0.021 0.000 0.221 706 A C 2.206 179.791 177.584 0.001 0.000 1.165 706 A CA 1.700 53.821 52.037 0.140 0.000 0.645 706 A CB -0.790 18.303 19.000 0.154 0.000 0.807 706 A HN 0.531 nan 8.150 nan 0.000 0.453 707 R N -1.958 118.548 120.500 0.010 0.000 2.280 707 R HA -0.016 4.336 4.340 0.021 0.000 0.207 707 R C 0.025 176.032 176.300 -0.489 0.000 1.043 707 R CA 0.822 56.782 56.100 -0.233 0.000 1.006 707 R CB -0.183 29.936 30.300 -0.302 0.000 0.885 707 R HN 0.586 nan 8.270 nan 0.000 0.467 708 F N -1.203 118.647 119.950 -0.165 0.000 2.708 708 F HA 0.148 4.684 4.527 0.015 0.000 0.300 708 F C 1.428 177.105 175.800 -0.205 0.000 1.118 708 F CA -0.292 57.608 58.000 -0.166 0.000 1.307 708 F CB 0.645 39.547 39.000 -0.162 0.000 0.986 708 F HN -0.275 nan 8.300 nan 0.000 0.522 709 V N -1.602 118.258 119.914 -0.090 0.000 2.649 709 V HA -0.191 3.941 4.120 0.021 0.000 0.248 709 V C 1.543 177.619 176.094 -0.030 0.000 1.054 709 V CA 1.464 63.722 62.300 -0.070 0.000 1.073 709 V CB -0.106 31.716 31.823 -0.002 0.000 0.699 709 V HN 0.503 nan 8.190 nan 0.000 0.463 710 C N -0.020 119.254 119.300 -0.044 0.000 3.183 710 C HA 0.323 4.796 4.460 0.021 0.000 0.285 710 C C 0.936 175.891 174.990 -0.057 0.000 1.313 710 C CA -0.644 58.360 59.018 -0.022 0.000 1.711 710 C CB -1.184 26.536 27.740 -0.034 0.000 2.135 710 C HN 0.651 nan 8.230 nan 0.000 0.651 711 K N -0.079 120.273 120.400 -0.080 0.000 2.480 711 K HA 0.467 4.799 4.320 0.021 0.000 0.258 711 K C -0.505 176.123 176.600 0.046 0.000 0.990 711 K CA -0.553 55.698 56.287 -0.060 0.000 0.857 711 K CB 0.945 33.351 32.500 -0.156 0.000 1.384 711 K HN -0.234 nan 8.250 nan 0.000 0.446 712 N N 0.118 118.887 118.700 0.115 0.000 2.227 712 N HA 0.088 4.841 4.740 0.021 0.000 0.196 712 N C -0.831 174.848 175.510 0.282 0.000 1.142 712 N CA -0.097 53.099 53.050 0.243 0.000 0.887 712 N CB 0.279 38.910 38.487 0.241 0.000 1.022 712 N HN 0.493 nan 8.380 nan 0.000 0.500 713 N N 0.476 119.293 118.700 0.195 0.000 2.370 713 N HA 0.617 5.370 4.740 0.021 0.000 0.303 713 N C 0.388 176.042 175.510 0.240 0.000 1.103 713 N CA 0.039 53.211 53.050 0.203 0.000 0.848 713 N CB 2.539 41.078 38.487 0.087 0.000 1.235 713 N HN 0.155 nan 8.380 nan 0.000 0.496 714 G N -0.739 108.248 108.800 0.313 0.000 2.359 714 G HA2 -0.026 3.946 3.960 0.021 0.000 0.303 714 G HA3 -0.026 3.946 3.960 0.021 0.000 0.303 714 G C -1.714 173.431 174.900 0.409 0.000 1.293 714 G CA -0.840 44.445 45.100 0.308 0.000 0.964 714 G HN 0.309 nan 8.290 nan 0.000 0.531 715 V N 1.368 121.497 119.914 0.357 0.000 2.348 715 V HA 0.340 4.472 4.120 0.021 0.000 0.270 715 V C 1.498 177.808 176.094 0.360 0.000 1.037 715 V CA 0.145 62.605 62.300 0.267 0.000 0.872 715 V CB 1.058 32.971 31.823 0.150 0.000 1.002 715 V HN 0.856 nan 8.190 nan 0.000 0.464 716 L N 5.839 127.143 121.223 0.134 0.000 2.209 716 L HA 0.400 4.753 4.340 0.021 0.000 0.207 716 L C 0.142 177.153 176.870 0.235 0.000 1.094 716 L CA 1.564 56.411 54.840 0.012 0.000 0.790 716 L CB 0.034 41.916 42.059 -0.296 0.000 0.932 716 L HN 0.549 nan 8.230 nan 0.000 0.447 717 F N -0.691 119.295 119.950 0.059 0.000 2.654 717 F HA 0.532 5.077 4.527 0.031 0.000 0.308 717 F C -1.229 174.623 175.800 0.087 0.000 1.108 717 F CA -0.684 57.364 58.000 0.079 0.000 0.957 717 F CB 1.179 40.223 39.000 0.073 0.000 1.309 717 F HN -0.065 nan 8.300 nan 0.000 0.446 718 E N 3.851 123.556 120.200 -0.825 0.000 2.406 718 E HA 0.259 4.622 4.350 0.021 0.000 0.297 718 E C -1.897 174.308 176.600 -0.659 0.000 0.917 718 E CA -0.625 55.497 56.400 -0.464 0.000 0.795 718 E CB 1.214 30.821 29.700 -0.156 0.000 1.285 718 E HN 0.777 nan 8.360 nan 0.000 0.400 719 N N 1.876 120.383 118.700 -0.323 0.000 3.124 719 N HA 0.162 4.914 4.740 0.021 0.000 0.350 719 N C 0.413 175.908 175.510 -0.026 0.000 1.411 719 N CA -0.392 52.563 53.050 -0.159 0.000 0.729 719 N CB 0.209 38.723 38.487 0.045 0.000 1.379 719 N HN 0.438 nan 8.380 nan 0.000 0.599 720 Q N -0.872 118.934 119.800 0.011 0.000 2.444 720 Q HA 0.288 4.641 4.340 0.021 0.000 0.206 720 Q C 0.858 176.869 176.000 0.019 0.000 0.948 720 Q CA 0.613 56.423 55.803 0.012 0.000 0.946 720 Q CB -0.082 28.663 28.738 0.011 0.000 1.027 720 Q HN 0.504 nan 8.270 nan 0.000 0.513 721 L N -0.956 120.307 121.223 0.067 0.000 2.624 721 L HA 0.258 4.610 4.340 0.021 0.000 0.222 721 L C 0.118 177.182 176.870 0.324 0.000 1.046 721 L CA -0.043 54.870 54.840 0.122 0.000 0.872 721 L CB 0.493 42.576 42.059 0.040 0.000 1.190 721 L HN 0.094 nan 8.230 nan 0.000 0.487 722 L N 0.113 121.501 121.223 0.276 0.000 2.381 722 L HA 0.483 4.836 4.340 0.021 0.000 0.268 722 L C -0.864 176.169 176.870 0.273 0.000 0.997 722 L CA -0.052 54.971 54.840 0.306 0.000 0.818 722 L CB 1.958 44.191 42.059 0.290 0.000 1.310 722 L HN -0.019 nan 8.230 nan 0.000 0.416 723 Q N 4.258 124.201 119.800 0.238 0.000 2.340 723 Q HA 0.591 4.944 4.340 0.021 0.000 0.268 723 Q C -1.704 174.437 176.000 0.236 0.000 1.031 723 Q CA -0.599 55.320 55.803 0.193 0.000 0.804 723 Q CB 1.708 30.509 28.738 0.104 0.000 1.286 723 Q HN 0.767 nan 8.270 nan 0.000 0.448 724 I N 3.340 124.060 120.570 0.251 0.000 2.354 724 I HA 0.456 4.638 4.170 0.021 0.000 0.286 724 I C 0.335 176.505 176.117 0.088 0.000 1.007 724 I CA -0.668 60.723 61.300 0.152 0.000 1.167 724 I CB 1.662 39.781 38.000 0.199 0.000 1.320 724 I HN 0.645 nan 8.210 nan 0.000 0.458 725 G N 6.709 115.556 108.800 0.079 0.000 2.471 725 G HA2 0.848 4.820 3.960 0.021 0.000 0.332 725 G HA3 0.848 4.820 3.960 0.021 0.000 0.332 725 G C -0.917 174.086 174.900 0.170 0.000 1.176 725 G CA -0.536 44.659 45.100 0.158 0.000 0.949 725 G HN 0.421 nan 8.290 nan 0.000 0.488 726 L N -0.218 121.131 121.223 0.209 0.000 2.393 726 L HA 0.685 5.037 4.340 0.021 0.000 0.260 726 L C -0.396 176.652 176.870 0.297 0.000 1.002 726 L CA -0.985 53.956 54.840 0.168 0.000 0.818 726 L CB 2.854 44.896 42.059 -0.028 0.000 1.369 726 L HN 0.539 nan 8.230 nan 0.000 0.412 727 K N 1.455 122.028 120.400 0.288 0.000 2.656 727 K HA 0.566 4.899 4.320 0.021 0.000 0.253 727 K C -1.708 175.050 176.600 0.263 0.000 1.002 727 K CA -0.167 56.279 56.287 0.264 0.000 0.880 727 K CB 1.860 34.511 32.500 0.252 0.000 1.232 727 K HN 0.656 nan 8.250 nan 0.000 0.456 728 S N 2.548 118.364 115.700 0.193 0.000 2.600 728 S HA 0.535 5.018 4.470 0.021 0.000 0.300 728 S C -1.377 173.257 174.600 0.056 0.000 1.087 728 S CA -0.839 57.416 58.200 0.093 0.000 0.965 728 S CB 1.755 65.018 63.200 0.106 0.000 1.089 728 S HN 0.619 nan 8.310 nan 0.000 0.496 729 E N 0.450 120.549 120.200 -0.169 0.000 2.321 729 E HA 0.496 4.858 4.350 0.021 0.000 0.278 729 E C -1.743 174.662 176.600 -0.326 0.000 0.902 729 E CA -0.425 55.936 56.400 -0.065 0.000 0.758 729 E CB 1.698 31.415 29.700 0.029 0.000 1.213 729 E HN 0.371 nan 8.360 nan 0.000 0.426 730 F N 0.971 120.938 119.950 0.028 0.000 2.577 730 F HA 0.631 5.170 4.527 0.020 0.000 0.318 730 F C -0.088 175.749 175.800 0.063 0.000 1.065 730 F CA -0.845 57.169 58.000 0.023 0.000 0.929 730 F CB 2.280 41.228 39.000 -0.086 0.000 1.237 730 F HN 0.208 nan 8.300 nan 0.000 0.468 731 R N 2.203 122.874 120.500 0.285 0.000 2.522 731 R HA 0.413 4.765 4.340 0.021 0.000 0.273 731 R C -0.461 175.974 176.300 0.225 0.000 1.133 731 R CA -0.294 55.931 56.100 0.209 0.000 0.969 731 R CB 1.382 31.758 30.300 0.127 0.000 1.235 731 R HN 0.740 nan 8.270 nan 0.000 0.433 732 Q N 1.628 121.557 119.800 0.214 0.000 1.675 732 Q HA -0.326 4.027 4.340 0.021 0.000 0.365 732 Q C -0.531 175.663 176.000 0.323 0.000 0.856 732 Q CA 2.563 58.454 55.803 0.147 0.000 0.832 732 Q CB -0.898 27.835 28.738 -0.008 0.000 3.604 732 Q HN 0.884 nan 8.270 nan 0.000 0.678 733 N N 1.342 120.174 118.700 0.220 0.000 2.279 733 N HA 0.219 4.972 4.740 0.021 0.000 0.226 733 N C -0.249 175.411 175.510 0.250 0.000 1.126 733 N CA 0.239 53.421 53.050 0.221 0.000 0.846 733 N CB -0.101 38.382 38.487 -0.006 0.000 1.050 733 N HN 0.356 nan 8.380 nan 0.000 0.502 734 L N -0.969 120.495 121.223 0.401 0.000 2.301 734 L HA 0.869 5.222 4.340 0.021 0.000 0.264 734 L C 0.289 177.409 176.870 0.416 0.000 1.016 734 L CA -1.185 53.858 54.840 0.339 0.000 0.821 734 L CB 2.164 44.307 42.059 0.142 0.000 1.346 734 L HN 0.066 nan 8.230 nan 0.000 0.429 735 G N 0.394 109.301 108.800 0.178 0.000 2.692 735 G HA2 0.657 4.629 3.960 0.021 0.000 0.291 735 G HA3 0.657 4.629 3.960 0.021 0.000 0.291 735 G C -2.084 172.592 174.900 -0.374 0.000 1.423 735 G CA -0.658 44.237 45.100 -0.342 0.000 0.843 735 G HN 0.532 nan 8.290 nan 0.000 0.486 736 R N 0.609 120.782 120.500 -0.545 0.000 2.502 736 R HA 0.594 4.947 4.340 0.021 0.000 0.298 736 R C -1.010 175.080 176.300 -0.350 0.000 1.018 736 R CA -0.698 55.183 56.100 -0.365 0.000 0.899 736 R CB 1.410 31.565 30.300 -0.242 0.000 1.181 736 R HN 0.565 nan 8.270 nan 0.000 0.444 737 M N 5.815 125.227 119.600 -0.312 0.000 2.072 737 M HA 0.407 4.900 4.480 0.021 0.000 0.331 737 M C -1.657 174.510 176.300 -0.221 0.000 1.004 737 M CA -0.596 54.601 55.300 -0.172 0.000 0.952 737 M CB 0.718 33.247 32.600 -0.119 0.000 1.511 737 M HN 0.505 nan 8.290 nan 0.000 0.422 738 F N 5.855 125.682 119.950 -0.204 0.000 2.420 738 F HA 0.460 4.999 4.527 0.020 0.000 0.352 738 F C -0.085 175.399 175.800 -0.527 0.000 1.108 738 F CA -0.272 57.496 58.000 -0.385 0.000 1.162 738 F CB 0.702 39.466 39.000 -0.393 0.000 1.118 738 F HN 0.420 nan 8.300 nan 0.000 0.510 739 I N 4.528 124.805 120.570 -0.488 0.000 2.362 739 I HA 0.309 4.491 4.170 0.021 0.000 0.289 739 I C -1.025 174.595 176.117 -0.830 0.000 0.994 739 I CA -0.584 60.392 61.300 -0.540 0.000 1.158 739 I CB 1.145 38.887 38.000 -0.430 0.000 1.315 739 I HN 0.339 nan 8.210 nan 0.000 0.451 740 F N 5.616 125.362 119.950 -0.340 0.000 2.411 740 F HA 0.422 4.960 4.527 0.019 0.000 0.352 740 F C -0.474 175.117 175.800 -0.349 0.000 1.123 740 F CA -0.611 57.234 58.000 -0.257 0.000 1.044 740 F CB 0.845 39.788 39.000 -0.095 0.000 1.135 740 F HN 0.265 nan 8.300 nan 0.000 0.461 741 Y N 1.567 121.966 120.300 0.165 0.000 2.369 741 Y HA 0.538 5.100 4.550 0.020 0.000 0.337 741 Y C 0.632 176.526 175.900 -0.010 0.000 0.961 741 Y CA -1.094 57.053 58.100 0.079 0.000 1.186 741 Y CB 1.400 39.844 38.460 -0.026 0.000 1.139 741 Y HN 0.699 nan 8.280 nan 0.000 0.494 742 G N 2.826 111.713 108.800 0.146 0.000 2.335 742 G HA2 0.121 4.094 3.960 0.021 0.000 0.316 742 G HA3 0.121 4.094 3.960 0.021 0.000 0.316 742 G C -0.765 174.147 174.900 0.019 0.000 1.129 742 G CA -0.722 44.406 45.100 0.048 0.000 0.899 742 G HN 0.524 nan 8.290 nan 0.000 0.448 743 N N 1.948 120.562 118.700 -0.142 0.000 2.415 743 N HA 0.106 4.859 4.740 0.021 0.000 0.246 743 N C 0.957 176.334 175.510 -0.222 0.000 1.078 743 N CA -0.283 52.542 53.050 -0.375 0.000 0.942 743 N CB 1.121 39.132 38.487 -0.793 0.000 1.140 743 N HN 0.480 nan 8.380 nan 0.000 0.501 744 K N 0.698 121.047 120.400 -0.084 0.000 2.459 744 K HA -0.002 4.331 4.320 0.021 0.000 0.193 744 K C 0.940 177.512 176.600 -0.047 0.000 1.030 744 K CA 0.355 56.618 56.287 -0.040 0.000 1.026 744 K CB 0.125 32.636 32.500 0.017 0.000 0.809 744 K HN 0.635 nan 8.250 nan 0.000 0.504 745 T N -2.213 112.287 114.554 -0.090 0.000 2.884 745 T HA 0.119 4.481 4.350 0.021 0.000 0.277 745 T C 1.097 175.785 174.700 -0.020 0.000 0.976 745 T CA -0.597 61.504 62.100 0.002 0.000 0.956 745 T CB 1.571 70.528 68.868 0.149 0.000 1.113 745 T HN 0.002 nan 8.240 nan 0.000 0.554 746 S N -1.159 114.568 115.700 0.046 0.000 2.577 746 S HA 0.268 4.750 4.470 0.021 0.000 0.219 746 S C 0.288 174.903 174.600 0.026 0.000 0.962 746 S CA -0.598 57.612 58.200 0.017 0.000 0.921 746 S CB -0.457 62.761 63.200 0.030 0.000 0.789 746 S HN 0.753 nan 8.310 nan 0.000 0.497 747 T N 2.190 116.786 114.554 0.070 0.000 2.856 747 T HA 0.367 4.730 4.350 0.021 0.000 0.283 747 T C -0.816 173.899 174.700 0.025 0.000 1.008 747 T CA -0.541 61.613 62.100 0.090 0.000 0.997 747 T CB 1.847 70.820 68.868 0.176 0.000 0.992 747 T HN 0.368 nan 8.240 nan 0.000 0.454 748 Q N 2.313 122.125 119.800 0.021 0.000 2.313 748 Q HA 0.268 4.620 4.340 0.021 0.000 0.266 748 Q C -0.950 175.167 176.000 0.196 0.000 0.989 748 Q CA -0.262 55.539 55.803 -0.003 0.000 0.890 748 Q CB 0.299 29.049 28.738 0.021 0.000 1.200 748 Q HN 0.413 nan 8.270 nan 0.000 0.396 749 F N 3.221 123.249 119.950 0.131 0.000 2.382 749 F HA 0.416 4.954 4.527 0.019 0.000 0.331 749 F C 0.290 176.203 175.800 0.190 0.000 1.121 749 F CA -0.676 57.459 58.000 0.225 0.000 1.183 749 F CB 0.485 39.553 39.000 0.113 0.000 1.207 749 F HN 0.424 nan 8.300 nan 0.000 0.555 750 L N 0.644 122.151 121.223 0.473 0.000 2.309 750 L HA 0.392 4.744 4.340 0.021 0.000 0.261 750 L C -0.047 177.010 176.870 0.312 0.000 1.021 750 L CA -1.307 53.717 54.840 0.306 0.000 0.823 750 L CB 1.546 43.735 42.059 0.216 0.000 1.366 750 L HN 0.557 nan 8.230 nan 0.000 0.423 751 N N -0.179 118.652 118.700 0.219 0.000 2.696 751 N HA -0.289 4.463 4.740 0.021 0.000 0.249 751 N C -0.549 175.076 175.510 0.192 0.000 1.090 751 N CA 0.508 53.661 53.050 0.172 0.000 0.716 751 N CB -1.410 37.160 38.487 0.138 0.000 1.020 751 N HN 0.368 nan 8.380 nan 0.000 0.548 752 F N 1.348 121.346 119.950 0.080 0.000 2.518 752 F HA 0.090 4.628 4.527 0.019 0.000 0.375 752 F C 0.371 176.130 175.800 -0.068 0.000 1.097 752 F CA 0.263 58.258 58.000 -0.008 0.000 1.108 752 F CB 0.307 39.253 39.000 -0.091 0.000 1.078 752 F HN -0.040 nan 8.300 nan 0.000 0.564 753 T N 7.931 122.228 114.554 -0.429 0.000 2.864 753 T HA 0.339 4.702 4.350 0.021 0.000 0.310 753 T C -2.746 171.725 174.700 -0.382 0.000 1.040 753 T CA -1.340 60.581 62.100 -0.298 0.000 0.977 753 T CB 1.333 70.124 68.868 -0.128 0.000 0.976 753 T HN 0.222 nan 8.240 nan 0.000 0.459 754 P HA 0.517 nan 4.420 nan 0.000 0.300 754 P C -0.644 176.586 177.300 -0.117 0.000 1.326 754 P CA -0.509 62.440 63.100 -0.251 0.000 0.844 754 P CB 1.132 32.709 31.700 -0.205 0.000 0.992 755 T N 0.572 115.074 114.554 -0.088 0.000 2.912 755 T HA 0.642 5.005 4.350 0.021 0.000 0.299 755 T C -0.623 174.053 174.700 -0.039 0.000 1.052 755 T CA -0.873 61.194 62.100 -0.055 0.000 0.996 755 T CB 0.575 69.411 68.868 -0.053 0.000 1.070 755 T HN 0.047 nan 8.240 nan 0.000 0.465 756 L N 2.994 124.199 121.223 -0.030 0.000 2.289 756 L HA 0.611 4.963 4.340 0.021 0.000 0.285 756 L C -0.365 176.489 176.870 -0.026 0.000 1.049 756 L CA -0.965 53.861 54.840 -0.023 0.000 0.804 756 L CB 0.985 43.031 42.059 -0.022 0.000 1.195 756 L HN 0.579 nan 8.230 nan 0.000 0.428 757 I N 2.501 123.058 120.570 -0.022 0.000 2.418 757 I HA 0.391 4.574 4.170 0.021 0.000 0.287 757 I C -0.773 175.333 176.117 -0.019 0.000 1.008 757 I CA -0.336 60.950 61.300 -0.022 0.000 1.104 757 I CB 1.912 39.898 38.000 -0.023 0.000 1.264 757 I HN 0.579 nan 8.210 nan 0.000 0.438 758 C N 4.748 124.033 119.300 -0.024 0.000 2.563 758 C HA 0.789 5.261 4.460 0.021 0.000 0.314 758 C C 0.830 175.807 174.990 -0.021 0.000 1.199 758 C CA -0.643 58.361 59.018 -0.024 0.000 1.564 758 C CB 1.318 29.034 27.740 -0.041 0.000 2.173 758 C HN 0.856 nan 8.230 nan 0.000 0.485 759 A N 2.107 124.919 122.820 -0.013 0.000 2.386 759 A HA 0.275 4.607 4.320 0.021 0.000 0.246 759 A C 0.884 178.461 177.584 -0.012 0.000 1.089 759 A CA 0.172 52.203 52.037 -0.010 0.000 0.790 759 A CB 0.099 19.098 19.000 -0.001 0.000 1.042 759 A HN 0.938 nan 8.150 nan 0.000 0.497 760 D N 0.295 120.689 120.400 -0.010 0.000 2.106 760 D HA -0.167 4.485 4.640 0.021 0.000 0.191 760 D C 0.985 177.280 176.300 -0.009 0.000 0.997 760 D CA 2.199 56.192 54.000 -0.011 0.000 0.834 760 D CB -0.100 40.694 40.800 -0.009 0.000 0.956 760 D HN 0.633 nan 8.370 nan 0.000 0.448 761 D N -0.247 120.153 120.400 0.001 0.000 2.092 761 D HA -0.124 4.528 4.640 0.021 0.000 0.193 761 D C 2.018 178.325 176.300 0.011 0.000 0.994 761 D CA 0.401 54.407 54.000 0.010 0.000 0.828 761 D CB -0.538 40.275 40.800 0.023 0.000 0.963 761 D HN 0.078 nan 8.370 nan 0.000 0.450 762 L N 1.116 122.346 121.223 0.013 0.000 2.081 762 L HA -0.215 4.138 4.340 0.021 0.000 0.212 762 L C 2.041 178.872 176.870 -0.066 0.000 1.080 762 L CA 1.701 56.536 54.840 -0.008 0.000 0.754 762 L CB -0.600 41.455 42.059 -0.006 0.000 0.893 762 L HN -0.008 nan 8.230 nan 0.000 0.433 763 Q N -0.650 119.119 119.800 -0.051 0.000 2.112 763 Q HA -0.223 4.130 4.340 0.021 0.000 0.206 763 Q C 2.132 178.094 176.000 -0.065 0.000 0.987 763 Q CA 2.459 58.225 55.803 -0.062 0.000 0.858 763 Q CB -0.838 27.875 28.738 -0.042 0.000 0.905 763 Q HN 0.791 nan 8.270 nan 0.000 0.420 764 T N -1.578 112.950 114.554 -0.044 0.000 3.072 764 T HA -0.004 4.359 4.350 0.021 0.000 0.266 764 T C 1.221 175.895 174.700 -0.044 0.000 1.127 764 T CA 0.940 63.017 62.100 -0.038 0.000 1.107 764 T CB 0.047 68.904 68.868 -0.019 0.000 0.910 764 T HN 0.130 nan 8.240 nan 0.000 0.513 765 N N 0.118 118.785 118.700 -0.056 0.000 2.348 765 N HA 0.275 5.028 4.740 0.021 0.000 0.183 765 N C -0.439 174.955 175.510 -0.193 0.000 1.094 765 N CA -0.019 52.999 53.050 -0.052 0.000 0.885 765 N CB 0.757 39.290 38.487 0.076 0.000 1.065 765 N HN 0.338 nan 8.380 nan 0.000 0.472 766 L N 1.119 122.174 121.223 -0.281 0.000 2.410 766 L HA 0.445 4.797 4.340 0.021 0.000 0.270 766 L C -1.143 175.592 176.870 -0.225 0.000 0.983 766 L CA -0.562 54.045 54.840 -0.390 0.000 0.822 766 L CB 1.965 43.603 42.059 -0.700 0.000 1.285 766 L HN -0.120 nan 8.230 nan 0.000 0.409 767 N N 5.653 124.246 118.700 -0.178 0.000 2.417 767 N HA 0.514 5.267 4.740 0.021 0.000 0.274 767 N C -1.729 173.730 175.510 -0.085 0.000 0.987 767 N CA -0.302 52.680 53.050 -0.113 0.000 0.912 767 N CB 1.314 39.746 38.487 -0.092 0.000 1.177 767 N HN 0.646 nan 8.380 nan 0.000 0.490 768 L N 2.342 123.523 121.223 -0.070 0.000 2.346 768 L HA 0.499 4.852 4.340 0.021 0.000 0.276 768 L C -0.192 176.647 176.870 -0.051 0.000 1.006 768 L CA -0.686 54.123 54.840 -0.052 0.000 0.817 768 L CB 2.128 44.160 42.059 -0.045 0.000 1.272 768 L HN 0.355 nan 8.230 nan 0.000 0.421 769 Q N 1.313 121.081 119.800 -0.054 0.000 2.331 769 Q HA 0.647 4.999 4.340 0.021 0.000 0.272 769 Q C -1.097 174.862 176.000 -0.069 0.000 1.062 769 Q CA -0.551 55.218 55.803 -0.056 0.000 0.806 769 Q CB 3.314 32.019 28.738 -0.055 0.000 1.312 769 Q HN 0.588 nan 8.270 nan 0.000 0.431 770 T N 0.639 115.157 114.554 -0.061 0.000 2.889 770 T HA 0.381 4.744 4.350 0.021 0.000 0.315 770 T C -1.618 173.051 174.700 -0.052 0.000 1.291 770 T CA -0.765 61.294 62.100 -0.069 0.000 1.028 770 T CB 1.125 69.958 68.868 -0.059 0.000 1.235 770 T HN 0.229 nan 8.240 nan 0.000 0.491 771 K N 3.837 124.204 120.400 -0.055 0.000 2.143 771 K HA 0.492 4.824 4.320 0.021 0.000 0.272 771 K C -2.139 174.452 176.600 -0.016 0.000 1.001 771 K CA -2.152 54.114 56.287 -0.035 0.000 0.915 771 K CB 1.205 33.682 32.500 -0.038 0.000 1.047 771 K HN 0.535 nan 8.250 nan 0.000 0.458 772 P HA 0.063 nan 4.420 nan 0.000 0.270 772 P C -0.240 177.076 177.300 0.028 0.000 1.223 772 P CA -0.385 62.720 63.100 0.009 0.000 0.785 772 P CB 0.872 32.575 31.700 0.005 0.000 0.923 773 V N 0.985 120.929 119.914 0.050 0.000 2.994 773 V HA 0.264 4.396 4.120 0.021 0.000 0.318 773 V C -0.024 176.113 176.094 0.072 0.000 1.085 773 V CA -0.877 61.468 62.300 0.075 0.000 0.998 773 V CB 1.556 33.458 31.823 0.132 0.000 1.063 773 V HN 0.622 nan 8.190 nan 0.000 0.447 774 D N 5.218 125.657 120.400 0.064 0.000 2.458 774 D HA 0.134 4.787 4.640 0.021 0.000 0.243 774 D C -1.620 174.733 176.300 0.088 0.000 1.146 774 D CA -1.101 52.935 54.000 0.059 0.000 0.877 774 D CB 1.861 42.685 40.800 0.041 0.000 1.176 774 D HN 0.489 nan 8.370 nan 0.000 0.461 775 P HA -0.023 nan 4.420 nan 0.000 0.237 775 P C -0.073 177.334 177.300 0.178 0.000 1.178 775 P CA 0.277 63.477 63.100 0.167 0.000 0.766 775 P CB 0.302 32.076 31.700 0.124 0.000 0.876 776 T N 0.965 115.582 114.554 0.104 0.000 2.772 776 T HA 0.376 4.738 4.350 0.021 0.000 0.288 776 T C -0.320 174.389 174.700 0.014 0.000 0.994 776 T CA -0.331 61.820 62.100 0.086 0.000 0.951 776 T CB 1.620 70.526 68.868 0.063 0.000 0.933 776 T HN -0.295 nan 8.240 nan 0.000 0.447 777 V N 4.043 123.949 119.914 -0.014 0.000 2.349 777 V HA 0.271 4.404 4.120 0.021 0.000 0.284 777 V C -0.092 175.886 176.094 -0.193 0.000 1.014 777 V CA -1.186 61.024 62.300 -0.150 0.000 0.826 777 V CB 1.323 32.958 31.823 -0.313 0.000 1.009 777 V HN 0.780 nan 8.190 nan 0.000 0.431 778 D N 3.307 123.621 120.400 -0.142 0.000 2.478 778 D HA 0.222 4.874 4.640 0.021 0.000 0.234 778 D C 0.860 177.027 176.300 -0.223 0.000 1.154 778 D CA 0.823 54.742 54.000 -0.136 0.000 0.874 778 D CB 0.954 41.702 40.800 -0.087 0.000 1.198 778 D HN 0.715 nan 8.370 nan 0.000 0.455 779 G N -0.168 108.520 108.800 -0.188 0.000 2.432 779 G HA2 0.378 4.351 3.960 0.021 0.000 0.239 779 G HA3 0.378 4.351 3.960 0.021 0.000 0.239 779 G C 1.133 175.938 174.900 -0.158 0.000 1.291 779 G CA -0.058 44.915 45.100 -0.210 0.000 0.863 779 G HN 0.794 nan 8.290 nan 0.000 0.560 780 G N 0.044 108.745 108.800 -0.164 0.000 2.189 780 G HA2 0.119 4.092 3.960 0.021 0.000 0.267 780 G HA3 0.119 4.092 3.960 0.021 0.000 0.267 780 G C 0.658 175.496 174.900 -0.104 0.000 0.975 780 G CA 0.915 45.950 45.100 -0.109 0.000 0.644 780 G HN 1.877 nan 8.290 nan 0.000 0.537 781 A N -0.857 121.881 122.820 -0.137 0.000 2.269 781 A HA 0.873 5.205 4.320 0.021 0.000 0.319 781 A C 0.143 177.670 177.584 -0.095 0.000 1.110 781 A CA 0.347 52.322 52.037 -0.104 0.000 0.847 781 A CB 1.145 20.082 19.000 -0.105 0.000 1.161 781 A HN 0.799 nan 8.150 nan 0.000 0.497 782 Q N -0.002 119.772 119.800 -0.043 0.000 2.323 782 Q HA 0.587 4.940 4.340 0.021 0.000 0.271 782 Q C -1.539 174.497 176.000 0.060 0.000 1.048 782 Q CA -0.728 55.083 55.803 0.012 0.000 0.792 782 Q CB 2.022 30.779 28.738 0.031 0.000 1.280 782 Q HN 0.976 nan 8.270 nan 0.000 0.441 783 V N 0.655 120.628 119.914 0.098 0.000 2.680 783 V HA 0.616 4.749 4.120 0.021 0.000 0.309 783 V C -0.910 175.315 176.094 0.219 0.000 1.052 783 V CA -0.846 61.532 62.300 0.130 0.000 0.908 783 V CB 1.615 33.470 31.823 0.054 0.000 1.001 783 V HN 0.911 nan 8.190 nan 0.000 0.431 784 Q N 2.839 122.737 119.800 0.164 0.000 2.266 784 Q HA 0.612 4.964 4.340 0.021 0.000 0.261 784 Q C -1.071 174.933 176.000 0.006 0.000 0.985 784 Q CA -0.647 55.152 55.803 -0.006 0.000 0.873 784 Q CB 2.249 31.004 28.738 0.030 0.000 1.306 784 Q HN 0.962 nan 8.270 nan 0.000 0.447 785 Q N 2.310 122.042 119.800 -0.114 0.000 2.305 785 Q HA 0.499 4.851 4.340 0.021 0.000 0.271 785 Q C -1.959 173.912 176.000 -0.215 0.000 1.046 785 Q CA -0.683 55.095 55.803 -0.042 0.000 0.798 785 Q CB 2.332 31.176 28.738 0.177 0.000 1.286 785 Q HN 0.549 nan 8.270 nan 0.000 0.435 786 V N 3.961 123.726 119.914 -0.248 0.000 2.398 786 V HA 0.449 4.582 4.120 0.021 0.000 0.286 786 V C -0.468 175.452 176.094 -0.291 0.000 1.026 786 V CA -0.658 61.381 62.300 -0.434 0.000 0.868 786 V CB 1.598 33.089 31.823 -0.555 0.000 0.982 786 V HN 0.629 nan 8.190 nan 0.000 0.443 787 V N 5.264 125.005 119.914 -0.288 0.000 2.357 787 V HA 0.421 4.554 4.120 0.021 0.000 0.284 787 V C -0.047 175.930 176.094 -0.194 0.000 1.018 787 V CA -0.823 61.367 62.300 -0.183 0.000 0.841 787 V CB 1.559 33.310 31.823 -0.120 0.000 0.991 787 V HN 0.838 nan 8.190 nan 0.000 0.437 788 N N 5.263 123.874 118.700 -0.150 0.000 2.455 788 N HA 0.607 5.360 4.740 0.021 0.000 0.280 788 N C -0.738 174.733 175.510 -0.064 0.000 1.055 788 N CA -0.209 52.766 53.050 -0.125 0.000 0.961 788 N CB 2.380 40.803 38.487 -0.106 0.000 1.121 788 N HN 0.513 nan 8.380 nan 0.000 0.476 789 I N 0.411 120.967 120.570 -0.023 0.000 2.569 789 I HA 0.324 4.506 4.170 0.021 0.000 0.296 789 I C 0.106 176.283 176.117 0.099 0.000 1.028 789 I CA -0.623 60.721 61.300 0.074 0.000 1.082 789 I CB 2.170 40.313 38.000 0.238 0.000 1.264 789 I HN 0.394 nan 8.210 nan 0.000 0.429 790 E N 5.064 125.272 120.200 0.014 0.000 2.281 790 E HA 0.287 4.649 4.350 0.021 0.000 0.266 790 E C -1.750 174.710 176.600 -0.234 0.000 0.893 790 E CA -0.616 55.741 56.400 -0.071 0.000 0.798 790 E CB 1.973 31.634 29.700 -0.064 0.000 1.245 790 E HN 0.758 nan 8.360 nan 0.000 0.410 791 C N 7.206 126.214 119.300 -0.486 0.000 2.394 791 C HA 0.321 4.794 4.460 0.021 0.000 0.362 791 C C 1.447 176.260 174.990 -0.294 0.000 1.268 791 C CA -0.583 58.079 59.018 -0.594 0.000 1.828 791 C CB -0.814 26.193 27.740 -1.223 0.000 2.442 791 C HN 0.816 nan 8.230 nan 0.000 0.549 792 I N 3.869 124.324 120.570 -0.191 0.000 2.429 792 I HA 0.132 4.315 4.170 0.021 0.000 0.247 792 I C 1.370 177.453 176.117 -0.058 0.000 1.099 792 I CA 1.061 62.298 61.300 -0.105 0.000 1.422 792 I CB -1.091 36.857 38.000 -0.086 0.000 1.112 792 I HN 0.716 nan 8.210 nan 0.000 0.430 793 S N 0.041 115.731 115.700 -0.017 0.000 2.671 793 S HA 0.267 4.749 4.470 0.021 0.000 0.277 793 S C -1.579 173.090 174.600 0.114 0.000 1.165 793 S CA -0.852 57.363 58.200 0.025 0.000 0.822 793 S CB 1.391 64.603 63.200 0.021 0.000 1.150 793 S HN 0.363 nan 8.310 nan 0.000 0.479 794 D N 1.402 121.840 120.400 0.064 0.000 2.443 794 D HA 0.278 4.931 4.640 0.021 0.000 0.239 794 D C -0.213 176.170 176.300 0.139 0.000 1.136 794 D CA 0.255 54.274 54.000 0.033 0.000 0.879 794 D CB 0.045 40.813 40.800 -0.053 0.000 1.195 794 D HN 0.415 nan 8.370 nan 0.000 0.443 795 F N -2.474 117.469 119.950 -0.013 0.000 2.626 795 F HA 0.514 5.053 4.527 0.020 0.000 0.311 795 F C 0.317 176.132 175.800 0.026 0.000 1.088 795 F CA -1.009 56.994 58.000 0.005 0.000 0.949 795 F CB 1.720 40.726 39.000 0.010 0.000 1.322 795 F HN 0.155 nan 8.300 nan 0.000 0.461 796 T N -1.175 113.460 114.554 0.136 0.000 3.056 796 T HA 0.126 4.488 4.350 0.021 0.000 0.243 796 T C 0.309 175.104 174.700 0.157 0.000 0.995 796 T CA 0.213 62.347 62.100 0.056 0.000 1.091 796 T CB -0.024 68.863 68.868 0.032 0.000 0.990 796 T HN 0.491 nan 8.240 nan 0.000 0.464 797 E N 1.704 122.024 120.200 0.201 0.000 2.409 797 E HA 0.505 4.867 4.350 0.021 0.000 0.257 797 E C -0.282 176.463 176.600 0.242 0.000 1.150 797 E CA -0.074 56.418 56.400 0.153 0.000 0.942 797 E CB 0.576 30.334 29.700 0.096 0.000 0.979 797 E HN 0.392 nan 8.360 nan 0.000 0.447 798 A N 2.115 125.015 122.820 0.133 0.000 2.374 798 A HA 0.623 4.955 4.320 0.021 0.000 0.317 798 A C -2.432 175.214 177.584 0.104 0.000 1.094 798 A CA -1.612 50.539 52.037 0.191 0.000 0.765 798 A CB 0.987 20.081 19.000 0.156 0.000 1.268 798 A HN 0.282 nan 8.150 nan 0.000 0.438 799 P HA 0.370 nan 4.420 nan 0.000 0.274 799 P C -0.837 176.496 177.300 0.056 0.000 1.231 799 P CA -0.209 62.923 63.100 0.053 0.000 0.790 799 P CB 0.879 32.604 31.700 0.042 0.000 0.951 800 V N 3.409 123.335 119.914 0.019 0.000 2.459 800 V HA 0.283 4.416 4.120 0.021 0.000 0.295 800 V C -0.127 175.964 176.094 -0.004 0.000 1.029 800 V CA -0.658 61.646 62.300 0.007 0.000 0.874 800 V CB 1.456 33.271 31.823 -0.014 0.000 0.985 800 V HN 0.360 nan 8.190 nan 0.000 0.438 801 L N 5.846 127.065 121.223 -0.007 0.000 2.257 801 L HA 0.506 4.859 4.340 0.021 0.000 0.290 801 L C -0.074 176.761 176.870 -0.059 0.000 1.044 801 L CA 0.423 55.250 54.840 -0.021 0.000 0.810 801 L CB 0.897 42.954 42.059 -0.002 0.000 1.193 801 L HN 0.726 nan 8.230 nan 0.000 0.425 802 N N 6.171 124.830 118.700 -0.069 0.000 2.400 802 N HA 0.440 5.193 4.740 0.021 0.000 0.288 802 N C -1.433 173.995 175.510 -0.138 0.000 1.024 802 N CA -0.457 52.535 53.050 -0.097 0.000 0.894 802 N CB 1.265 39.711 38.487 -0.067 0.000 1.173 802 N HN 0.673 nan 8.380 nan 0.000 0.487 803 I N 2.428 122.887 120.570 -0.185 0.000 2.447 803 I HA 0.258 4.441 4.170 0.021 0.000 0.287 803 I C -0.514 175.470 176.117 -0.221 0.000 1.023 803 I CA -0.568 60.567 61.300 -0.276 0.000 1.083 803 I CB 2.052 39.860 38.000 -0.320 0.000 1.245 803 I HN 0.362 nan 8.210 nan 0.000 0.434 804 Q N 6.480 126.148 119.800 -0.219 0.000 2.375 804 Q HA 0.757 5.110 4.340 0.021 0.000 0.271 804 Q C -1.333 174.629 176.000 -0.064 0.000 1.074 804 Q CA -0.732 54.977 55.803 -0.157 0.000 0.808 804 Q CB 3.154 31.911 28.738 0.033 0.000 1.327 804 Q HN 0.598 nan 8.270 nan 0.000 0.441 805 F N -1.982 117.795 119.950 -0.289 0.000 2.817 805 F HA 0.635 5.173 4.527 0.018 0.000 0.317 805 F C -1.617 174.133 175.800 -0.083 0.000 1.168 805 F CA -1.374 56.530 58.000 -0.160 0.000 0.911 805 F CB 1.296 40.200 39.000 -0.159 0.000 1.337 805 F HN 0.236 nan 8.300 nan 0.000 0.464 806 R N 0.979 121.582 120.500 0.170 0.000 2.514 806 R HA 0.566 4.919 4.340 0.021 0.000 0.301 806 R C -2.161 174.331 176.300 0.320 0.000 0.962 806 R CA -1.029 55.140 56.100 0.114 0.000 0.882 806 R CB 2.027 32.419 30.300 0.152 0.000 1.143 806 R HN 0.775 nan 8.270 nan 0.000 0.452 807 Y N 0.209 120.553 120.300 0.073 0.000 2.396 807 Y HA 0.341 4.905 4.550 0.024 0.000 0.332 807 Y C 0.587 176.567 175.900 0.135 0.000 1.034 807 Y CA -0.295 57.938 58.100 0.221 0.000 1.057 807 Y CB 1.941 40.546 38.460 0.243 0.000 1.220 807 Y HN 0.858 nan 8.280 nan 0.000 0.440 808 G N 3.204 111.689 108.800 -0.526 0.000 2.296 808 G HA2 -0.022 3.950 3.960 0.021 0.000 0.282 808 G HA3 -0.022 3.950 3.960 0.021 0.000 0.282 808 G C 1.080 175.889 174.900 -0.151 0.000 1.014 808 G CA 1.116 45.957 45.100 -0.431 0.000 0.812 808 G HN 2.244 nan 8.290 nan 0.000 0.508 809 G N -2.347 106.419 108.800 -0.056 0.000 2.141 809 G HA2 0.136 4.108 3.960 0.021 0.000 0.242 809 G HA3 0.136 4.108 3.960 0.021 0.000 0.242 809 G C 0.591 175.502 174.900 0.017 0.000 0.982 809 G CA 1.374 46.470 45.100 -0.006 0.000 0.662 809 G HN 2.581 nan 8.290 nan 0.000 0.527 810 T N -1.946 112.621 114.554 0.022 0.000 2.912 810 T HA 0.667 5.030 4.350 0.021 0.000 0.288 810 T C -0.226 174.481 174.700 0.011 0.000 1.030 810 T CA -0.821 61.300 62.100 0.036 0.000 1.020 810 T CB 2.311 71.199 68.868 0.034 0.000 1.056 810 T HN 1.232 nan 8.240 nan 0.000 0.480 811 F N 2.857 122.743 119.950 -0.107 0.000 2.445 811 F HA 0.463 5.004 4.527 0.023 0.000 0.359 811 F C -0.107 175.539 175.800 -0.257 0.000 1.101 811 F CA -0.574 57.324 58.000 -0.170 0.000 1.177 811 F CB 0.633 39.562 39.000 -0.119 0.000 1.110 811 F HN 0.459 nan 8.300 nan 0.000 0.522 812 Q N 4.942 123.998 119.800 -1.240 0.000 2.312 812 Q HA 0.295 4.648 4.340 0.021 0.000 0.263 812 Q C -1.299 173.837 176.000 -1.441 0.000 0.995 812 Q CA -0.795 54.220 55.803 -1.313 0.000 0.853 812 Q CB 1.907 29.634 28.738 -1.686 0.000 1.300 812 Q HN 0.795 nan 8.270 nan 0.000 0.448 813 N N 0.794 118.908 118.700 -0.977 0.000 2.371 813 N HA 0.535 5.287 4.740 0.021 0.000 0.291 813 N C -1.890 173.443 175.510 -0.295 0.000 1.053 813 N CA -0.353 52.342 53.050 -0.591 0.000 0.870 813 N CB 1.601 39.856 38.487 -0.387 0.000 1.503 813 N HN 0.228 nan 8.380 nan 0.000 0.485 814 V N 1.703 121.472 119.914 -0.242 0.000 2.709 814 V HA 0.638 4.771 4.120 0.021 0.000 0.308 814 V C -0.683 175.262 176.094 -0.248 0.000 1.062 814 V CA -0.689 61.444 62.300 -0.279 0.000 0.901 814 V CB 1.932 33.476 31.823 -0.465 0.000 1.003 814 V HN 0.754 nan 8.190 nan 0.000 0.425 815 S N 2.628 118.198 115.700 -0.217 0.000 2.647 815 S HA 0.735 5.217 4.470 0.021 0.000 0.300 815 S C -1.008 173.511 174.600 -0.134 0.000 1.129 815 S CA -0.490 57.625 58.200 -0.143 0.000 1.029 815 S CB 1.798 64.954 63.200 -0.074 0.000 1.007 815 S HN 0.710 nan 8.310 nan 0.000 0.484 816 V N 4.373 124.220 119.914 -0.112 0.000 2.760 816 V HA 0.533 4.665 4.120 0.021 0.000 0.309 816 V C -1.168 174.944 176.094 0.029 0.000 1.077 816 V CA -0.936 61.345 62.300 -0.033 0.000 0.910 816 V CB 1.887 33.677 31.823 -0.054 0.000 1.008 816 V HN 0.822 nan 8.190 nan 0.000 0.424 817 K N 5.878 126.331 120.400 0.088 0.000 2.368 817 K HA 0.415 4.748 4.320 0.021 0.000 0.282 817 K C -0.638 176.144 176.600 0.304 0.000 1.035 817 K CA -0.112 56.258 56.287 0.139 0.000 0.973 817 K CB 0.826 33.313 32.500 -0.022 0.000 0.957 817 K HN 0.573 nan 8.250 nan 0.000 0.474 818 L N 5.687 127.059 121.223 0.248 0.000 2.305 818 L HA 0.190 4.543 4.340 0.021 0.000 0.281 818 L C -1.619 175.415 176.870 0.274 0.000 1.085 818 L CA -1.970 52.976 54.840 0.177 0.000 0.813 818 L CB 1.018 43.132 42.059 0.092 0.000 1.157 818 L HN 0.431 nan 8.230 nan 0.000 0.436 819 P HA 0.111 nan 4.420 nan 0.000 0.231 819 P C -0.450 176.837 177.300 -0.021 0.000 1.756 819 P CA 0.332 63.261 63.100 -0.286 0.000 0.990 819 P CB -0.361 31.130 31.700 -0.349 0.000 1.973 820 I N 2.198 122.867 120.570 0.166 0.000 2.354 820 I HA 0.236 4.418 4.170 0.021 0.000 0.286 820 I C 0.696 177.038 176.117 0.375 0.000 1.007 820 I CA -0.245 61.204 61.300 0.249 0.000 1.167 820 I CB 1.679 39.856 38.000 0.295 0.000 1.320 820 I HN 0.088 nan 8.210 nan 0.000 0.458 821 T N 2.148 116.812 114.554 0.182 0.000 2.916 821 T HA 0.323 4.686 4.350 0.021 0.000 0.292 821 T C 0.687 175.338 174.700 -0.082 0.000 1.055 821 T CA -0.817 61.352 62.100 0.115 0.000 1.009 821 T CB 2.224 71.089 68.868 -0.006 0.000 1.118 821 T HN 0.316 nan 8.240 nan 0.000 0.497 822 L N 1.936 122.893 121.223 -0.444 0.000 2.051 822 L HA -0.184 4.168 4.340 0.021 0.000 0.214 822 L C 2.436 179.081 176.870 -0.375 0.000 1.076 822 L CA 2.404 56.967 54.840 -0.463 0.000 0.758 822 L CB -1.074 40.623 42.059 -0.603 0.000 0.890 822 L HN 0.914 nan 8.230 nan 0.000 0.433 823 N N -1.306 117.053 118.700 -0.568 0.000 2.364 823 N HA -0.218 4.535 4.740 0.021 0.000 0.183 823 N C 1.333 176.431 175.510 -0.687 0.000 1.022 823 N CA 0.892 53.439 53.050 -0.838 0.000 0.883 823 N CB -0.454 37.109 38.487 -1.539 0.000 0.965 823 N HN 0.353 nan 8.380 nan 0.000 0.438 824 K N 0.481 120.376 120.400 -0.842 0.000 2.360 824 K HA -0.047 4.285 4.320 0.021 0.000 0.201 824 K C 0.426 176.312 176.600 -1.191 0.000 1.046 824 K CA 0.520 56.018 56.287 -1.315 0.000 0.945 824 K CB -0.348 30.840 32.500 -2.187 0.000 0.750 824 K HN 0.375 nan 8.250 nan 0.000 0.464 825 F N -0.340 119.425 119.950 -0.308 0.000 2.730 825 F HA 0.252 4.792 4.527 0.022 0.000 0.295 825 F C 0.421 176.185 175.800 -0.058 0.000 1.143 825 F CA -0.712 57.236 58.000 -0.087 0.000 1.367 825 F CB -0.287 38.703 39.000 -0.017 0.000 0.970 825 F HN -0.197 nan 8.300 nan 0.000 0.514 826 F N 1.523 121.435 119.950 -0.064 0.000 2.399 826 F HA 0.231 4.769 4.527 0.020 0.000 0.342 826 F C 0.585 176.401 175.800 0.025 0.000 1.106 826 F CA -0.548 57.413 58.000 -0.065 0.000 1.196 826 F CB 0.765 39.680 39.000 -0.142 0.000 1.163 826 F HN -0.034 nan 8.300 nan 0.000 0.547 827 Q N 7.285 127.280 119.800 0.325 0.000 2.368 827 Q HA 0.327 4.680 4.340 0.021 0.000 0.263 827 Q C -2.626 173.461 176.000 0.145 0.000 1.009 827 Q CA -2.357 53.596 55.803 0.251 0.000 0.818 827 Q CB 1.716 30.658 28.738 0.340 0.000 1.239 827 Q HN 0.209 nan 8.270 nan 0.000 0.464 828 P HA 0.019 nan 4.420 nan 0.000 0.271 828 P C -0.834 176.485 177.300 0.032 0.000 1.216 828 P CA 0.093 63.186 63.100 -0.011 0.000 0.771 828 P CB 0.813 32.501 31.700 -0.019 0.000 0.864 829 T N -0.065 114.501 114.554 0.019 0.000 2.893 829 T HA 0.286 4.648 4.350 0.021 0.000 0.324 829 T C 0.035 174.761 174.700 0.044 0.000 1.082 829 T CA -0.859 61.272 62.100 0.050 0.000 0.983 829 T CB 0.370 69.280 68.868 0.071 0.000 1.005 829 T HN 0.180 nan 8.240 nan 0.000 0.475 830 E N 4.237 124.460 120.200 0.037 0.000 2.373 830 E HA 0.451 4.814 4.350 0.021 0.000 0.267 830 E C 0.311 176.938 176.600 0.045 0.000 1.032 830 E CA -0.074 56.344 56.400 0.030 0.000 0.889 830 E CB 1.110 30.825 29.700 0.024 0.000 0.984 830 E HN 0.937 nan 8.360 nan 0.000 0.425 831 M N -1.234 118.393 119.600 0.045 0.000 2.562 831 M HA 0.621 5.113 4.480 0.021 0.000 0.281 831 M C -1.171 175.162 176.300 0.055 0.000 1.195 831 M CA -1.034 54.303 55.300 0.063 0.000 0.888 831 M CB 1.591 34.248 32.600 0.096 0.000 1.731 831 M HN 0.285 nan 8.290 nan 0.000 0.493 832 A N 1.328 124.186 122.820 0.063 0.000 2.366 832 A HA 0.467 4.800 4.320 0.021 0.000 0.249 832 A C 1.100 178.741 177.584 0.094 0.000 1.084 832 A CA 0.327 52.401 52.037 0.062 0.000 0.794 832 A CB 0.754 19.792 19.000 0.064 0.000 1.034 832 A HN 1.062 nan 8.150 nan 0.000 0.491 833 S N -0.435 115.322 115.700 0.095 0.000 2.368 833 S HA -0.292 4.191 4.470 0.021 0.000 0.226 833 S C 2.053 176.830 174.600 0.296 0.000 1.044 833 S CA 2.272 60.571 58.200 0.165 0.000 1.062 833 S CB -0.573 62.745 63.200 0.198 0.000 0.931 833 S HN 0.838 nan 8.310 nan 0.000 0.440 834 Q N 0.264 120.210 119.800 0.243 0.000 2.096 834 Q HA -0.232 4.121 4.340 0.021 0.000 0.208 834 Q C 1.501 177.634 176.000 0.222 0.000 0.993 834 Q CA 2.318 58.264 55.803 0.239 0.000 0.862 834 Q CB -0.440 28.382 28.738 0.140 0.000 0.915 834 Q HN 0.583 nan 8.270 nan 0.000 0.416 835 D N -0.362 120.136 120.400 0.164 0.000 2.144 835 D HA -0.140 4.512 4.640 0.021 0.000 0.200 835 D C 1.605 177.976 176.300 0.118 0.000 0.978 835 D CA 0.865 54.940 54.000 0.125 0.000 0.833 835 D CB -0.381 40.479 40.800 0.099 0.000 0.961 835 D HN 0.311 nan 8.370 nan 0.000 0.470 836 F N 0.695 120.635 119.950 -0.016 0.000 2.102 836 F HA -0.192 4.347 4.527 0.021 0.000 0.298 836 F C 2.011 177.737 175.800 -0.122 0.000 1.105 836 F CA 1.374 59.297 58.000 -0.128 0.000 1.239 836 F CB -0.417 38.382 39.000 -0.336 0.000 0.991 836 F HN -0.170 nan 8.300 nan 0.000 0.474 837 F N 0.550 120.606 119.950 0.178 0.000 2.234 837 F HA -0.158 4.382 4.527 0.021 0.000 0.299 837 F C 2.503 178.344 175.800 0.067 0.000 1.087 837 F CA 1.298 59.363 58.000 0.107 0.000 1.340 837 F CB -0.764 38.318 39.000 0.136 0.000 1.031 837 F HN 0.010 nan 8.300 nan 0.000 0.500 838 Q N 0.046 119.967 119.800 0.203 0.000 2.084 838 Q HA -0.204 4.148 4.340 0.021 0.000 0.202 838 Q C 2.266 178.302 176.000 0.060 0.000 0.978 838 Q CA 1.542 57.420 55.803 0.124 0.000 0.844 838 Q CB -0.208 28.586 28.738 0.094 0.000 0.898 838 Q HN 0.404 nan 8.270 nan 0.000 0.426 839 R N -0.289 120.203 120.500 -0.012 0.000 2.075 839 R HA -0.122 4.231 4.340 0.021 0.000 0.232 839 R C 2.045 178.291 176.300 -0.091 0.000 1.126 839 R CA 1.182 57.238 56.100 -0.074 0.000 0.963 839 R CB -0.346 29.878 30.300 -0.126 0.000 0.858 839 R HN 0.450 nan 8.270 nan 0.000 0.435 840 W N 2.278 123.364 121.300 -0.356 0.000 2.342 840 W HA -0.182 4.490 4.660 0.020 0.000 0.297 840 W C 0.541 177.007 176.519 -0.089 0.000 1.213 840 W CA 1.386 58.558 57.345 -0.288 0.000 1.251 840 W CB 0.049 29.303 29.460 -0.343 0.000 1.136 840 W HN 0.012 nan 8.180 nan 0.000 0.526 841 K N 0.425 120.933 120.400 0.179 0.000 2.476 841 K HA -0.022 4.311 4.320 0.021 0.000 0.196 841 K C 1.497 178.107 176.600 0.017 0.000 1.025 841 K CA 0.261 56.619 56.287 0.118 0.000 1.138 841 K CB -0.015 32.598 32.500 0.188 0.000 0.860 841 K HN 0.302 nan 8.250 nan 0.000 0.515 842 Q N 0.520 120.300 119.800 -0.034 0.000 2.360 842 Q HA 0.132 4.484 4.340 0.021 0.000 0.202 842 Q C 0.154 176.109 176.000 -0.076 0.000 0.915 842 Q CA -0.079 55.699 55.803 -0.041 0.000 0.943 842 Q CB 0.399 29.115 28.738 -0.036 0.000 1.064 842 Q HN 0.295 nan 8.270 nan 0.000 0.511 843 L N 0.996 122.140 121.223 -0.132 0.000 2.360 843 L HA 0.070 4.423 4.340 0.021 0.000 0.276 843 L C 0.655 177.465 176.870 -0.100 0.000 1.121 843 L CA 0.162 54.911 54.840 -0.151 0.000 0.845 843 L CB 0.799 42.700 42.059 -0.264 0.000 1.143 843 L HN 0.064 nan 8.230 nan 0.000 0.452 844 S N 1.883 117.539 115.700 -0.073 0.000 2.741 844 S HA 0.103 4.585 4.470 0.021 0.000 0.245 844 S C 0.651 175.225 174.600 -0.044 0.000 1.083 844 S CA -0.353 57.818 58.200 -0.048 0.000 0.873 844 S CB -0.226 62.956 63.200 -0.031 0.000 0.814 844 S HN 0.676 nan 8.310 nan 0.000 0.476 845 N N 4.610 123.281 118.700 -0.049 0.000 2.416 845 N HA 0.209 4.961 4.740 0.021 0.000 0.265 845 N C -1.458 174.025 175.510 -0.045 0.000 1.195 845 N CA -1.677 51.349 53.050 -0.040 0.000 0.943 845 N CB 1.189 39.653 38.487 -0.038 0.000 1.115 845 N HN 0.134 nan 8.380 nan 0.000 0.481 846 P HA -0.170 nan 4.420 nan 0.000 0.219 846 P C 0.621 177.904 177.300 -0.028 0.000 1.146 846 P CA 1.184 64.267 63.100 -0.028 0.000 0.808 846 P CB 0.465 32.157 31.700 -0.014 0.000 0.779 847 Q N -0.063 119.722 119.800 -0.025 0.000 2.364 847 Q HA -0.091 4.261 4.340 0.021 0.000 0.207 847 Q C 2.087 178.069 176.000 -0.030 0.000 0.970 847 Q CA 1.053 56.843 55.803 -0.021 0.000 0.888 847 Q CB -0.423 28.305 28.738 -0.016 0.000 0.951 847 Q HN 0.561 nan 8.270 nan 0.000 0.469 848 Q N 0.308 120.080 119.800 -0.048 0.000 2.451 848 Q HA 0.016 4.369 4.340 0.021 0.000 0.206 848 Q C 0.254 176.204 176.000 -0.084 0.000 0.947 848 Q CA 0.141 55.905 55.803 -0.065 0.000 0.937 848 Q CB 0.365 29.053 28.738 -0.083 0.000 1.025 848 Q HN 0.301 nan 8.270 nan 0.000 0.511 849 E N 0.854 121.009 120.200 -0.076 0.000 2.133 849 E HA 0.349 4.712 4.350 0.021 0.000 0.274 849 E C -1.493 175.096 176.600 -0.019 0.000 0.930 849 E CA -0.425 55.928 56.400 -0.077 0.000 0.770 849 E CB 1.311 30.958 29.700 -0.089 0.000 1.104 849 E HN -0.163 nan 8.360 nan 0.000 0.403 850 V N 4.938 124.855 119.914 0.006 0.000 2.531 850 V HA 0.302 4.434 4.120 0.021 0.000 0.301 850 V C -0.574 175.563 176.094 0.073 0.000 1.034 850 V CA -0.740 61.582 62.300 0.036 0.000 0.865 850 V CB 1.752 33.595 31.823 0.033 0.000 0.995 850 V HN 0.737 nan 8.190 nan 0.000 0.424 851 Q N 3.119 122.969 119.800 0.083 0.000 2.365 851 Q HA 0.595 4.948 4.340 0.021 0.000 0.269 851 Q C -0.994 175.081 176.000 0.125 0.000 1.061 851 Q CA -0.791 55.082 55.803 0.116 0.000 0.816 851 Q CB 2.759 31.564 28.738 0.112 0.000 1.325 851 Q HN 0.674 nan 8.270 nan 0.000 0.446 852 N N 1.804 120.608 118.700 0.174 0.000 2.397 852 N HA 0.428 5.181 4.740 0.021 0.000 0.291 852 N C -1.867 173.822 175.510 0.298 0.000 1.065 852 N CA -0.373 52.810 53.050 0.222 0.000 0.884 852 N CB 1.266 39.888 38.487 0.226 0.000 1.551 852 N HN 0.557 nan 8.380 nan 0.000 0.487 853 I N 4.295 125.002 120.570 0.229 0.000 2.355 853 I HA 0.470 4.652 4.170 0.021 0.000 0.288 853 I C -0.784 175.458 176.117 0.208 0.000 0.999 853 I CA -0.875 60.507 61.300 0.135 0.000 1.163 853 I CB 0.372 38.410 38.000 0.064 0.000 1.316 853 I HN 0.473 nan 8.210 nan 0.000 0.454 854 F N 3.916 123.923 119.950 0.094 0.000 2.629 854 F HA 0.643 5.182 4.527 0.019 0.000 0.316 854 F C -0.906 174.960 175.800 0.110 0.000 1.081 854 F CA -1.348 56.706 58.000 0.090 0.000 0.954 854 F CB 1.032 40.087 39.000 0.091 0.000 1.337 854 F HN 0.108 nan 8.300 nan 0.000 0.474 855 K N 1.723 122.264 120.400 0.236 0.000 2.249 855 K HA 0.607 4.940 4.320 0.021 0.000 0.280 855 K C -0.177 176.586 176.600 0.271 0.000 1.033 855 K CA -0.502 55.865 56.287 0.132 0.000 0.946 855 K CB 1.416 33.980 32.500 0.106 0.000 1.005 855 K HN 0.852 nan 8.250 nan 0.000 0.469 856 A N 2.883 125.808 122.820 0.174 0.000 2.477 856 A HA 0.047 4.380 4.320 0.021 0.000 0.246 856 A C 0.457 178.137 177.584 0.160 0.000 1.078 856 A CA 0.065 52.288 52.037 0.310 0.000 0.770 856 A CB 0.273 19.413 19.000 0.234 0.000 1.011 856 A HN 0.842 nan 8.150 nan 0.000 0.494 857 K N 0.410 120.848 120.400 0.064 0.000 2.308 857 K HA 0.112 4.444 4.320 0.021 0.000 0.197 857 K C -0.025 176.374 176.600 -0.335 0.000 1.049 857 K CA 0.522 56.681 56.287 -0.213 0.000 0.991 857 K CB 0.159 32.400 32.500 -0.431 0.000 0.836 857 K HN 0.826 nan 8.250 nan 0.000 0.500 858 H N -0.019 119.147 119.070 0.160 0.000 2.771 858 H HA 0.342 4.905 4.556 0.013 0.000 0.367 858 H C -2.490 172.925 175.328 0.146 0.000 1.172 858 H CA -2.729 53.391 56.048 0.119 0.000 1.186 858 H CB 0.692 30.504 29.762 0.084 0.000 1.790 858 H HN -0.209 nan 8.280 nan 0.000 0.556 859 P HA 0.078 nan 4.420 nan 0.000 0.268 859 P C 0.250 177.668 177.300 0.197 0.000 1.208 859 P CA 0.077 63.274 63.100 0.161 0.000 0.777 859 P CB 0.651 32.419 31.700 0.113 0.000 0.875 860 M N 1.312 121.004 119.600 0.153 0.000 3.709 860 M HA 0.070 4.562 4.480 0.021 0.000 0.202 860 M C -0.350 176.040 176.300 0.151 0.000 1.360 860 M CA 0.118 55.529 55.300 0.183 0.000 1.600 860 M CB -0.482 32.179 32.600 0.101 0.000 1.061 860 M HN 0.130 nan 8.290 nan 0.000 0.575 861 D N 1.477 121.960 120.400 0.138 0.000 2.348 861 D HA 0.042 4.695 4.640 0.021 0.000 0.259 861 D C 1.246 177.618 176.300 0.119 0.000 1.296 861 D CA 0.253 54.315 54.000 0.103 0.000 0.931 861 D CB 0.971 41.814 40.800 0.072 0.000 1.067 861 D HN 0.335 nan 8.370 nan 0.000 0.503 862 T N 2.207 116.846 114.554 0.143 0.000 2.594 862 T HA -0.237 4.125 4.350 0.021 0.000 0.266 862 T C 1.590 176.383 174.700 0.155 0.000 1.070 862 T CA 1.230 63.451 62.100 0.201 0.000 1.166 862 T CB 0.083 69.052 68.868 0.169 0.000 0.862 862 T HN 0.407 nan 8.240 nan 0.000 0.436 863 E N 0.406 120.665 120.200 0.098 0.000 2.153 863 E HA -0.055 4.308 4.350 0.021 0.000 0.194 863 E C 2.297 178.924 176.600 0.045 0.000 0.988 863 E CA 0.612 57.054 56.400 0.069 0.000 0.811 863 E CB -0.287 29.440 29.700 0.044 0.000 0.746 863 E HN 0.438 nan 8.360 nan 0.000 0.466 864 I N 0.837 121.431 120.570 0.039 0.000 2.286 864 I HA -0.160 4.023 4.170 0.021 0.000 0.245 864 I C 2.142 178.267 176.117 0.015 0.000 1.104 864 I CA 1.108 62.415 61.300 0.013 0.000 1.397 864 I CB -1.455 36.550 38.000 0.008 0.000 1.072 864 I HN 0.044 nan 8.210 nan 0.000 0.417 865 T N 1.149 115.722 114.554 0.033 0.000 2.746 865 T HA -0.168 4.195 4.350 0.021 0.000 0.267 865 T C 1.962 176.586 174.700 -0.127 0.000 1.039 865 T CA 1.253 63.341 62.100 -0.020 0.000 1.142 865 T CB -0.093 68.627 68.868 -0.246 0.000 0.866 865 T HN 0.307 nan 8.240 nan 0.000 0.444 866 K N 1.028 121.394 120.400 -0.056 0.000 2.057 866 K HA 0.036 4.368 4.320 0.021 0.000 0.207 866 K C 2.688 179.296 176.600 0.015 0.000 1.049 866 K CA 1.192 57.490 56.287 0.019 0.000 0.931 866 K CB -0.280 32.294 32.500 0.123 0.000 0.714 866 K HN 0.280 nan 8.250 nan 0.000 0.440 867 A N 1.760 124.587 122.820 0.011 0.000 1.933 867 A HA -0.188 4.145 4.320 0.021 0.000 0.218 867 A C 1.910 179.490 177.584 -0.008 0.000 1.175 867 A CA 1.475 53.512 52.037 0.001 0.000 0.628 867 A CB -0.244 18.749 19.000 -0.012 0.000 0.814 867 A HN 0.185 nan 8.150 nan 0.000 0.444 868 K N -0.486 119.904 120.400 -0.017 0.000 2.025 868 K HA -0.002 4.330 4.320 0.021 0.000 0.207 868 K C 1.809 178.434 176.600 0.041 0.000 1.049 868 K CA 1.465 57.725 56.287 -0.044 0.000 0.933 868 K CB -0.309 32.108 32.500 -0.137 0.000 0.714 868 K HN 0.519 nan 8.250 nan 0.000 0.438 869 I N 1.097 121.710 120.570 0.072 0.000 2.226 869 I HA -0.273 3.910 4.170 0.021 0.000 0.245 869 I C 2.129 178.308 176.117 0.102 0.000 1.100 869 I CA 0.838 62.197 61.300 0.099 0.000 1.374 869 I CB -0.227 37.774 38.000 0.001 0.000 1.057 869 I HN 0.144 nan 8.210 nan 0.000 0.413 870 I N 0.997 121.597 120.570 0.050 0.000 2.226 870 I HA -0.187 3.996 4.170 0.021 0.000 0.245 870 I C 2.687 178.827 176.117 0.038 0.000 1.100 870 I CA 1.781 63.098 61.300 0.029 0.000 1.374 870 I CB -1.862 36.150 38.000 0.020 0.000 1.057 870 I HN 0.234 nan 8.210 nan 0.000 0.413 871 G N -0.091 108.735 108.800 0.043 0.000 2.432 871 G HA2 -0.301 3.671 3.960 0.021 0.000 0.219 871 G HA3 -0.301 3.671 3.960 0.021 0.000 0.219 871 G C 1.673 176.614 174.900 0.069 0.000 1.135 871 G CA 0.162 45.281 45.100 0.031 0.000 0.767 871 G HN 0.288 nan 8.290 nan 0.000 0.550 872 F N 1.676 121.599 119.950 -0.045 0.000 2.216 872 F HA 0.161 4.700 4.527 0.019 0.000 0.300 872 F C 2.130 177.967 175.800 0.062 0.000 1.085 872 F CA 1.684 59.679 58.000 -0.007 0.000 1.326 872 F CB 0.238 39.253 39.000 0.026 0.000 1.027 872 F HN 0.301 nan 8.300 nan 0.000 0.497 873 G N -1.111 107.702 108.800 0.022 0.000 3.033 873 G HA2 -0.181 3.791 3.960 0.021 0.000 0.196 873 G HA3 -0.181 3.791 3.960 0.021 0.000 0.196 873 G C 0.552 175.272 174.900 -0.299 0.000 1.078 873 G CA 0.073 45.145 45.100 -0.048 0.000 0.805 873 G HN 0.719 nan 8.290 nan 0.000 0.472 874 S N 1.103 116.353 115.700 -0.751 0.000 2.606 874 S HA 0.707 5.189 4.470 0.021 0.000 0.257 874 S C 0.730 175.149 174.600 -0.302 0.000 1.327 874 S CA 0.766 58.452 58.200 -0.857 0.000 0.984 874 S CB 1.347 64.014 63.200 -0.889 0.000 0.941 874 S HN 1.962 nan 8.310 nan 0.000 0.576 875 A N 0.405 123.103 122.820 -0.203 0.000 2.340 875 A HA 0.571 4.903 4.320 0.021 0.000 0.268 875 A C -0.376 177.165 177.584 -0.072 0.000 1.100 875 A CA -0.660 51.325 52.037 -0.087 0.000 0.803 875 A CB 0.017 18.991 19.000 -0.044 0.000 1.043 875 A HN 0.979 nan 8.150 nan 0.000 0.488 876 L N 3.150 124.351 121.223 -0.036 0.000 2.264 876 L HA 0.439 4.791 4.340 0.021 0.000 0.287 876 L C -0.685 176.163 176.870 -0.035 0.000 1.039 876 L CA -0.055 54.777 54.840 -0.014 0.000 0.829 876 L CB 0.318 42.396 42.059 0.031 0.000 1.211 876 L HN 0.578 nan 8.230 nan 0.000 0.427 877 L N 5.018 126.191 121.223 -0.084 0.000 2.319 877 L HA 0.344 4.696 4.340 0.021 0.000 0.280 877 L C 0.204 176.999 176.870 -0.125 0.000 1.099 877 L CA -0.435 54.334 54.840 -0.119 0.000 0.828 877 L CB 0.497 42.426 42.059 -0.217 0.000 1.150 877 L HN 0.507 nan 8.230 nan 0.000 0.442 878 E N 3.778 123.925 120.200 -0.088 0.000 2.227 878 E HA 0.154 4.516 4.350 0.021 0.000 0.282 878 E C -0.166 176.377 176.600 -0.096 0.000 1.015 878 E CA -0.346 56.003 56.400 -0.085 0.000 0.823 878 E CB 1.116 30.785 29.700 -0.051 0.000 1.081 878 E HN 0.472 nan 8.360 nan 0.000 0.396 879 E N 0.735 120.867 120.200 -0.114 0.000 2.257 879 E HA -0.163 4.200 4.350 0.021 0.000 0.217 879 E C 0.172 176.722 176.600 -0.083 0.000 1.248 879 E CA 0.009 56.353 56.400 -0.093 0.000 0.691 879 E CB -1.380 28.285 29.700 -0.059 0.000 1.185 879 E HN 0.267 nan 8.360 nan 0.000 0.377 880 V N -0.622 119.207 119.914 -0.143 0.000 2.854 880 V HA 0.020 4.153 4.120 0.021 0.000 0.236 880 V C 0.842 176.939 176.094 0.004 0.000 1.157 880 V CA 0.867 63.081 62.300 -0.143 0.000 1.187 880 V CB 0.350 31.868 31.823 -0.508 0.000 0.949 880 V HN 0.375 nan 8.190 nan 0.000 0.488 881 D N 0.834 121.162 120.400 -0.120 0.000 2.317 881 D HA 0.159 4.812 4.640 0.021 0.000 0.252 881 D C -1.783 174.491 176.300 -0.043 0.000 1.174 881 D CA -1.808 52.175 54.000 -0.028 0.000 0.866 881 D CB 1.995 42.708 40.800 -0.145 0.000 1.127 881 D HN 0.050 nan 8.370 nan 0.000 0.467 882 P HA -0.122 nan 4.420 nan 0.000 0.218 882 P C 0.226 177.480 177.300 -0.076 0.000 1.146 882 P CA 0.641 63.709 63.100 -0.054 0.000 0.813 882 P CB 0.145 31.806 31.700 -0.066 0.000 0.778 883 N N 0.253 118.901 118.700 -0.086 0.000 2.399 883 N HA 0.021 4.774 4.740 0.021 0.000 0.259 883 N C -1.359 174.063 175.510 -0.148 0.000 1.160 883 N CA -1.662 51.326 53.050 -0.104 0.000 0.946 883 N CB 0.644 39.073 38.487 -0.096 0.000 1.156 883 N HN 0.055 nan 8.380 nan 0.000 0.489 884 P HA -0.118 nan 4.420 nan 0.000 0.221 884 P C 0.690 177.827 177.300 -0.272 0.000 1.145 884 P CA 0.824 63.812 63.100 -0.185 0.000 0.795 884 P CB 0.319 31.939 31.700 -0.134 0.000 0.775 885 A N -0.906 121.770 122.820 -0.239 0.000 2.072 885 A HA -0.008 4.324 4.320 0.021 0.000 0.216 885 A C 1.188 178.515 177.584 -0.429 0.000 1.156 885 A CA 0.384 52.255 52.037 -0.276 0.000 0.701 885 A CB -0.760 18.153 19.000 -0.144 0.000 0.816 885 A HN 0.197 nan 8.150 nan 0.000 0.458 886 N N -0.498 117.994 118.700 -0.346 0.000 2.503 886 N HA 0.444 5.196 4.740 0.021 0.000 0.267 886 N C -1.114 174.092 175.510 -0.506 0.000 1.214 886 N CA 0.234 53.112 53.050 -0.286 0.000 0.959 886 N CB 0.294 38.688 38.487 -0.155 0.000 1.142 886 N HN 0.170 nan 8.380 nan 0.000 0.455 887 F N -0.059 119.820 119.950 -0.119 0.000 2.458 887 F HA 0.443 4.984 4.527 0.023 0.000 0.336 887 F C 0.206 175.904 175.800 -0.170 0.000 1.114 887 F CA -0.871 57.046 58.000 -0.138 0.000 0.987 887 F CB 1.315 40.234 39.000 -0.136 0.000 1.130 887 F HN -0.043 nan 8.300 nan 0.000 0.458 888 V N 2.283 122.145 119.914 -0.087 0.000 2.487 888 V HA 0.838 4.971 4.120 0.021 0.000 0.298 888 V C 0.055 176.051 176.094 -0.163 0.000 1.028 888 V CA -0.643 61.507 62.300 -0.251 0.000 0.860 888 V CB 1.627 33.064 31.823 -0.644 0.000 0.991 888 V HN 0.912 nan 8.190 nan 0.000 0.427 889 G N 2.814 111.585 108.800 -0.047 0.000 2.519 889 G HA2 0.850 4.822 3.960 0.021 0.000 0.307 889 G HA3 0.850 4.822 3.960 0.021 0.000 0.307 889 G C -1.115 173.844 174.900 0.100 0.000 1.266 889 G CA -0.381 44.713 45.100 -0.010 0.000 0.970 889 G HN 1.151 nan 8.290 nan 0.000 0.481 890 A N -0.206 122.638 122.820 0.040 0.000 2.488 890 A HA 0.993 5.326 4.320 0.021 0.000 0.298 890 A C -0.094 177.481 177.584 -0.014 0.000 1.044 890 A CA 0.017 52.133 52.037 0.132 0.000 0.693 890 A CB 1.831 20.978 19.000 0.244 0.000 1.272 890 A HN 2.117 nan 8.150 nan 0.000 0.402 891 G N 0.047 108.877 108.800 0.050 0.000 2.559 891 G HA2 0.572 4.544 3.960 0.021 0.000 0.291 891 G HA3 0.572 4.544 3.960 0.021 0.000 0.291 891 G C -1.688 173.381 174.900 0.281 0.000 1.424 891 G CA -0.562 44.580 45.100 0.069 0.000 0.786 891 G HN 0.762 nan 8.290 nan 0.000 0.485 892 I N 1.171 121.863 120.570 0.204 0.000 2.389 892 I HA 0.331 4.513 4.170 0.021 0.000 0.288 892 I C -0.356 175.646 176.117 -0.192 0.000 0.999 892 I CA -0.882 60.392 61.300 -0.044 0.000 1.129 892 I CB 1.863 39.706 38.000 -0.263 0.000 1.288 892 I HN 0.160 nan 8.210 nan 0.000 0.444 893 I N 6.073 126.504 120.570 -0.232 0.000 2.379 893 I HA 0.129 4.312 4.170 0.021 0.000 0.290 893 I C 0.227 176.217 176.117 -0.213 0.000 1.063 893 I CA -0.110 60.967 61.300 -0.371 0.000 1.351 893 I CB 0.083 37.839 38.000 -0.406 0.000 1.410 893 I HN 0.416 nan 8.210 nan 0.000 0.505 894 H N 4.876 123.965 119.070 0.031 0.000 2.517 894 H HA 0.423 4.992 4.556 0.021 0.000 0.317 894 H C 0.377 175.694 175.328 -0.019 0.000 1.080 894 H CA -0.181 55.893 56.048 0.043 0.000 1.301 894 H CB 1.365 31.187 29.762 0.100 0.000 1.425 894 H HN 0.572 nan 8.280 nan 0.000 0.471 895 T N -0.999 113.608 114.554 0.088 0.000 2.883 895 T HA 0.241 4.603 4.350 0.021 0.000 0.296 895 T C 1.203 175.897 174.700 -0.010 0.000 1.117 895 T CA -1.101 60.980 62.100 -0.031 0.000 1.006 895 T CB 2.733 71.577 68.868 -0.040 0.000 1.191 895 T HN 0.505 nan 8.240 nan 0.000 0.508 896 K N 0.237 120.608 120.400 -0.049 0.000 2.032 896 K HA -0.150 4.183 4.320 0.021 0.000 0.209 896 K C 2.064 178.655 176.600 -0.014 0.000 1.048 896 K CA 2.335 58.601 56.287 -0.034 0.000 0.927 896 K CB -0.726 31.744 32.500 -0.050 0.000 0.712 896 K HN 0.829 nan 8.250 nan 0.000 0.441 897 T N -3.008 111.537 114.554 -0.015 0.000 3.067 897 T HA 0.019 4.382 4.350 0.021 0.000 0.261 897 T C 0.725 175.428 174.700 0.004 0.000 1.110 897 T CA 0.569 62.665 62.100 -0.006 0.000 1.113 897 T CB 0.280 69.142 68.868 -0.010 0.000 0.917 897 T HN 0.160 nan 8.240 nan 0.000 0.499 898 T N 1.276 115.837 114.554 0.011 0.000 3.047 898 T HA 0.380 4.743 4.350 0.021 0.000 0.340 898 T C -2.233 172.488 174.700 0.036 0.000 1.421 898 T CA -0.783 61.327 62.100 0.018 0.000 1.090 898 T CB 1.699 70.569 68.868 0.004 0.000 1.292 898 T HN 0.012 nan 8.240 nan 0.000 0.480 899 Q N 3.476 123.307 119.800 0.051 0.000 2.314 899 Q HA 0.522 4.874 4.340 0.021 0.000 0.259 899 Q C -0.666 175.341 176.000 0.012 0.000 0.951 899 Q CA -0.455 55.389 55.803 0.069 0.000 0.909 899 Q CB 1.305 30.120 28.738 0.129 0.000 1.236 899 Q HN 0.623 nan 8.270 nan 0.000 0.444 900 I N 1.094 121.648 120.570 -0.027 0.000 2.330 900 I HA 0.331 4.513 4.170 0.021 0.000 0.289 900 I C 0.883 176.991 176.117 -0.014 0.000 1.001 900 I CA -0.394 60.889 61.300 -0.029 0.000 1.193 900 I CB 1.716 39.687 38.000 -0.049 0.000 1.345 900 I HN 0.540 nan 8.210 nan 0.000 0.461 901 G N 5.466 114.268 108.800 0.003 0.000 2.361 901 G HA2 0.393 4.366 3.960 0.021 0.000 0.260 901 G HA3 0.393 4.366 3.960 0.021 0.000 0.260 901 G C -0.600 174.330 174.900 0.050 0.000 1.261 901 G CA -0.085 45.032 45.100 0.028 0.000 0.897 901 G HN 0.676 nan 8.290 nan 0.000 0.499 902 C N 2.865 122.245 119.300 0.133 0.000 2.408 902 C HA 0.680 5.152 4.460 0.021 0.000 0.321 902 C C 0.024 175.149 174.990 0.224 0.000 1.245 902 C CA -0.742 58.392 59.018 0.193 0.000 1.523 902 C CB 0.512 28.468 27.740 0.360 0.000 2.178 902 C HN 0.620 nan 8.230 nan 0.000 0.488 903 L N 4.103 125.458 121.223 0.219 0.000 2.385 903 L HA 0.804 5.157 4.340 0.021 0.000 0.273 903 L C -0.754 176.401 176.870 0.475 0.000 0.990 903 L CA -0.585 54.484 54.840 0.382 0.000 0.821 903 L CB 1.517 43.760 42.059 0.308 0.000 1.279 903 L HN 0.593 nan 8.230 nan 0.000 0.412 904 L N 0.964 122.483 121.223 0.493 0.000 2.388 904 L HA 0.785 5.138 4.340 0.021 0.000 0.264 904 L C -0.744 176.323 176.870 0.328 0.000 0.998 904 L CA -0.664 54.413 54.840 0.396 0.000 0.817 904 L CB 1.990 44.202 42.059 0.256 0.000 1.338 904 L HN 0.588 nan 8.230 nan 0.000 0.414 905 R N 2.454 123.124 120.500 0.283 0.000 2.514 905 R HA 0.702 5.054 4.340 0.021 0.000 0.296 905 R C -2.031 174.340 176.300 0.119 0.000 1.012 905 R CA -0.757 55.419 56.100 0.127 0.000 0.897 905 R CB 1.756 32.091 30.300 0.058 0.000 1.184 905 R HN 0.821 nan 8.270 nan 0.000 0.440 906 L N 4.010 125.282 121.223 0.082 0.000 2.294 906 L HA 0.415 4.768 4.340 0.021 0.000 0.283 906 L C -0.979 175.973 176.870 0.137 0.000 1.015 906 L CA -0.001 54.878 54.840 0.065 0.000 0.831 906 L CB 1.588 43.587 42.059 -0.100 0.000 1.217 906 L HN 0.617 nan 8.230 nan 0.000 0.420 907 E N 7.036 127.308 120.200 0.120 0.000 2.063 907 E HA 0.355 4.718 4.350 0.021 0.000 0.265 907 E C -2.383 174.249 176.600 0.054 0.000 0.919 907 E CA -1.879 54.564 56.400 0.073 0.000 0.756 907 E CB 0.853 30.570 29.700 0.028 0.000 1.120 907 E HN 0.460 nan 8.360 nan 0.000 0.414 908 P HA 0.025 nan 4.420 nan 0.000 0.275 908 P C -0.611 176.537 177.300 -0.252 0.000 1.227 908 P CA -0.385 62.557 63.100 -0.263 0.000 0.781 908 P CB 0.551 32.159 31.700 -0.152 0.000 0.906 909 N N 3.216 121.701 118.700 -0.358 0.000 2.776 909 N HA 0.148 4.901 4.740 0.021 0.000 0.245 909 N C 0.881 176.244 175.510 -0.244 0.000 1.121 909 N CA -0.209 52.703 53.050 -0.230 0.000 0.852 909 N CB 0.161 38.529 38.487 -0.198 0.000 1.142 909 N HN 0.261 nan 8.380 nan 0.000 0.514 910 L N 1.534 122.643 121.223 -0.190 0.000 2.013 910 L HA -0.263 4.089 4.340 0.021 0.000 0.212 910 L C 2.455 179.253 176.870 -0.120 0.000 1.073 910 L CA 1.642 56.390 54.840 -0.154 0.000 0.753 910 L CB -0.186 41.812 42.059 -0.102 0.000 0.890 910 L HN 0.598 nan 8.230 nan 0.000 0.432 911 Q N -0.021 119.720 119.800 -0.098 0.000 2.002 911 Q HA -0.226 4.127 4.340 0.021 0.000 0.204 911 Q C 2.003 177.958 176.000 -0.075 0.000 0.988 911 Q CA 2.116 57.875 55.803 -0.073 0.000 0.843 911 Q CB -0.165 28.538 28.738 -0.060 0.000 0.908 911 Q HN 0.497 nan 8.270 nan 0.000 0.420 912 A N -0.434 122.332 122.820 -0.090 0.000 2.238 912 A HA -0.014 4.319 4.320 0.021 0.000 0.208 912 A C 0.153 177.676 177.584 -0.101 0.000 1.177 912 A CA 0.277 52.265 52.037 -0.081 0.000 0.804 912 A CB 0.122 19.075 19.000 -0.079 0.000 0.823 912 A HN 0.525 nan 8.150 nan 0.000 0.482 913 Q N -1.354 118.363 119.800 -0.138 0.000 2.439 913 Q HA -0.189 4.164 4.340 0.021 0.000 0.325 913 Q C -0.410 175.473 176.000 -0.196 0.000 1.372 913 Q CA 1.312 57.017 55.803 -0.163 0.000 0.909 913 Q CB -1.620 27.071 28.738 -0.078 0.000 1.167 913 Q HN 0.797 nan 8.270 nan 0.000 0.418 914 M N -0.653 118.764 119.600 -0.305 0.000 2.691 914 M HA 0.580 5.073 4.480 0.021 0.000 0.293 914 M C -0.817 175.154 176.300 -0.549 0.000 1.259 914 M CA -0.704 54.393 55.300 -0.339 0.000 0.827 914 M CB 2.135 34.607 32.600 -0.214 0.000 1.753 914 M HN 0.080 nan 8.290 nan 0.000 0.465 915 Y N -0.357 119.527 120.300 -0.694 0.000 2.512 915 Y HA 0.567 5.128 4.550 0.019 0.000 0.348 915 Y C -0.519 175.082 175.900 -0.498 0.000 0.990 915 Y CA -0.823 56.907 58.100 -0.618 0.000 1.033 915 Y CB 1.986 39.980 38.460 -0.777 0.000 1.259 915 Y HN 0.504 nan 8.280 nan 0.000 0.461 916 R N 2.998 123.475 120.500 -0.038 0.000 2.288 916 R HA 0.565 4.918 4.340 0.021 0.000 0.326 916 R C -2.006 174.368 176.300 0.123 0.000 0.959 916 R CA -0.748 55.375 56.100 0.039 0.000 0.834 916 R CB 0.564 30.887 30.300 0.039 0.000 1.157 916 R HN 0.651 nan 8.270 nan 0.000 0.470 917 L N 3.738 125.087 121.223 0.211 0.000 2.282 917 L HA 0.503 4.856 4.340 0.021 0.000 0.288 917 L C -1.112 175.883 176.870 0.207 0.000 1.033 917 L CA 0.245 55.218 54.840 0.223 0.000 0.807 917 L CB 2.123 44.367 42.059 0.309 0.000 1.209 917 L HN 0.597 nan 8.230 nan 0.000 0.423 918 T N 6.304 120.994 114.554 0.227 0.000 2.812 918 T HA 0.523 4.886 4.350 0.021 0.000 0.282 918 T C -0.865 174.002 174.700 0.277 0.000 0.990 918 T CA -0.459 61.800 62.100 0.263 0.000 0.960 918 T CB 1.135 70.237 68.868 0.389 0.000 0.948 918 T HN 0.291 nan 8.240 nan 0.000 0.438 919 L N 3.820 125.143 121.223 0.167 0.000 2.313 919 L HA 0.551 4.904 4.340 0.021 0.000 0.283 919 L C 0.157 177.018 176.870 -0.014 0.000 1.013 919 L CA -0.364 54.552 54.840 0.127 0.000 0.816 919 L CB 1.501 43.627 42.059 0.111 0.000 1.236 919 L HN 0.546 nan 8.230 nan 0.000 0.419 920 R N 2.224 122.656 120.500 -0.114 0.000 2.435 920 R HA 0.537 4.890 4.340 0.021 0.000 0.308 920 R C -0.369 175.827 176.300 -0.174 0.000 0.975 920 R CA -0.338 55.566 56.100 -0.326 0.000 0.867 920 R CB 2.196 31.953 30.300 -0.905 0.000 1.171 920 R HN 0.765 nan 8.270 nan 0.000 0.470 921 T N -2.258 112.227 114.554 -0.116 0.000 2.838 921 T HA 0.184 4.547 4.350 0.021 0.000 0.292 921 T C 0.867 175.523 174.700 -0.074 0.000 1.113 921 T CA -0.738 61.326 62.100 -0.060 0.000 1.008 921 T CB 1.654 70.515 68.868 -0.012 0.000 1.259 921 T HN 0.331 nan 8.240 nan 0.000 0.520 922 S N -0.522 115.147 115.700 -0.051 0.000 2.720 922 S HA 0.220 4.703 4.470 0.021 0.000 0.222 922 S C 0.352 174.928 174.600 -0.039 0.000 0.958 922 S CA -0.259 57.913 58.200 -0.048 0.000 0.943 922 S CB -0.699 62.481 63.200 -0.033 0.000 0.779 922 S HN 0.788 nan 8.310 nan 0.000 0.526 923 K N 1.304 121.681 120.400 -0.039 0.000 2.619 923 K HA 0.147 4.479 4.320 0.021 0.000 0.251 923 K C -0.350 176.230 176.600 -0.032 0.000 0.987 923 K CA -0.313 55.955 56.287 -0.033 0.000 0.844 923 K CB 1.278 33.761 32.500 -0.029 0.000 1.237 923 K HN 0.018 nan 8.250 nan 0.000 0.447 924 D N 2.264 122.647 120.400 -0.029 0.000 2.133 924 D HA -0.260 4.392 4.640 0.021 0.000 0.192 924 D C 1.273 177.562 176.300 -0.018 0.000 1.001 924 D CA 2.585 56.570 54.000 -0.024 0.000 0.844 924 D CB -0.694 40.095 40.800 -0.020 0.000 0.944 924 D HN 0.684 nan 8.370 nan 0.000 0.447 925 T N -1.648 112.895 114.554 -0.018 0.000 2.915 925 T HA -0.054 4.308 4.350 0.021 0.000 0.269 925 T C 2.207 176.889 174.700 -0.029 0.000 1.071 925 T CA 1.129 63.218 62.100 -0.018 0.000 1.132 925 T CB -0.735 68.124 68.868 -0.014 0.000 0.878 925 T HN 0.107 nan 8.240 nan 0.000 0.479 926 V N 1.644 121.536 119.914 -0.036 0.000 2.379 926 V HA -0.122 4.011 4.120 0.021 0.000 0.245 926 V C 3.035 179.116 176.094 -0.021 0.000 1.044 926 V CA 1.844 64.113 62.300 -0.052 0.000 1.036 926 V CB -0.833 30.954 31.823 -0.060 0.000 0.664 926 V HN 0.511 nan 8.190 nan 0.000 0.453 927 S N -0.255 115.439 115.700 -0.009 0.000 2.359 927 S HA -0.318 4.165 4.470 0.021 0.000 0.224 927 S C 1.998 176.612 174.600 0.022 0.000 1.035 927 S CA 2.004 60.212 58.200 0.012 0.000 1.018 927 S CB -0.365 62.831 63.200 -0.007 0.000 0.876 927 S HN 0.602 nan 8.310 nan 0.000 0.448 928 Q N 1.607 121.411 119.800 0.007 0.000 2.050 928 Q HA -0.085 4.268 4.340 0.021 0.000 0.202 928 Q C 2.148 178.153 176.000 0.008 0.000 0.980 928 Q CA 1.688 57.497 55.803 0.009 0.000 0.840 928 Q CB -0.316 28.423 28.738 0.002 0.000 0.898 928 Q HN 0.291 nan 8.270 nan 0.000 0.424 929 R N -0.186 120.308 120.500 -0.009 0.000 2.075 929 R HA 0.026 4.378 4.340 0.021 0.000 0.232 929 R C 2.156 178.468 176.300 0.020 0.000 1.126 929 R CA 1.506 57.594 56.100 -0.020 0.000 0.963 929 R CB -0.741 29.510 30.300 -0.082 0.000 0.858 929 R HN 0.441 nan 8.270 nan 0.000 0.435 930 L N -0.571 120.682 121.223 0.050 0.000 2.131 930 L HA -0.207 4.146 4.340 0.021 0.000 0.210 930 L C 2.645 179.601 176.870 0.143 0.000 1.092 930 L CA 1.274 56.222 54.840 0.179 0.000 0.759 930 L CB -0.537 41.656 42.059 0.223 0.000 0.903 930 L HN 0.384 nan 8.230 nan 0.000 0.435 931 C N 0.579 119.926 119.300 0.079 0.000 2.453 931 C HA -0.145 4.328 4.460 0.021 0.000 0.277 931 C C 2.643 177.626 174.990 -0.012 0.000 1.262 931 C CA 1.028 60.074 59.018 0.046 0.000 1.718 931 C CB -0.571 27.201 27.740 0.054 0.000 2.031 931 C HN 0.525 nan 8.230 nan 0.000 0.480 932 E N 0.322 120.518 120.200 -0.005 0.000 2.058 932 E HA -0.224 4.138 4.350 0.021 0.000 0.194 932 E C 2.104 178.677 176.600 -0.045 0.000 0.997 932 E CA 1.535 57.914 56.400 -0.034 0.000 0.801 932 E CB -0.303 29.392 29.700 -0.008 0.000 0.746 932 E HN 0.647 nan 8.360 nan 0.000 0.450 933 L N 0.340 121.577 121.223 0.024 0.000 1.976 933 L HA -0.197 4.156 4.340 0.021 0.000 0.209 933 L C 2.574 179.413 176.870 -0.052 0.000 1.071 933 L CA 0.576 55.458 54.840 0.069 0.000 0.746 933 L CB -0.366 41.833 42.059 0.234 0.000 0.890 933 L HN 0.157 nan 8.230 nan 0.000 0.432 934 L N -0.561 120.564 121.223 -0.163 0.000 2.131 934 L HA -0.186 4.167 4.340 0.021 0.000 0.210 934 L C 2.608 179.339 176.870 -0.232 0.000 1.092 934 L CA 1.596 56.194 54.840 -0.404 0.000 0.759 934 L CB -0.530 41.209 42.059 -0.533 0.000 0.903 934 L HN 0.118 nan 8.230 nan 0.000 0.435 935 S N -0.481 115.033 115.700 -0.310 0.000 2.400 935 S HA -0.145 4.338 4.470 0.021 0.000 0.232 935 S C 1.596 175.747 174.600 -0.748 0.000 1.025 935 S CA 1.242 58.966 58.200 -0.794 0.000 0.993 935 S CB -0.278 62.448 63.200 -0.790 0.000 0.808 935 S HN 0.511 nan 8.310 nan 0.000 0.478 936 E N 0.732 120.706 120.200 -0.376 0.000 2.481 936 E HA 0.051 4.414 4.350 0.021 0.000 0.195 936 E C 1.452 177.937 176.600 -0.191 0.000 1.047 936 E CA 0.309 56.570 56.400 -0.231 0.000 0.867 936 E CB -0.061 29.576 29.700 -0.104 0.000 0.858 936 E HN 0.460 nan 8.360 nan 0.000 0.513 937 Q N -0.719 118.883 119.800 -0.330 0.000 2.408 937 Q HA 0.151 4.504 4.340 0.021 0.000 0.205 937 Q C 0.289 175.885 176.000 -0.673 0.000 0.919 937 Q CA 0.304 55.781 55.803 -0.543 0.000 0.932 937 Q CB 0.279 28.497 28.738 -0.867 0.000 1.058 937 Q HN 0.187 nan 8.270 nan 0.000 0.517 938 F N 0.000 119.946 119.950 -0.007 0.000 2.286 938 F HA 0.000 4.541 4.527 0.024 0.000 0.279 938 F CA 0.000 58.032 58.000 0.052 0.000 1.383 938 F CB 0.000 38.741 39.000 -0.432 0.000 1.145 938 F HN 0.000 nan 8.300 nan 0.000 0.574