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 1wb4_1_A DATA FIRST_RESID 803 DATA SEQUENCE SFKYESAVQY RPAPDSYLNP CPQAGRIVKE TYTGINGTKS LNVYLPYGYD DATA SEQUENCE PNKKYNIFYL MHGGGENENT IFSNDVKLQN ILDHAIMNGE LEPLIVVTPT DATA SEQUENCE FNGGNCTAQN FYQEFRQNVI PFVESKYSTY AESTTPQGIA ASRMHRGFGG DATA SEQUENCE FAMGGLTTWY VMVNCLDYVA YFMPLSGDYW YGNSPQDKAN SIAEAINRSG DATA SEQUENCE LSKREYFVFA ATGSEDIAYA NMNPQIEAMK ALPHFDYTSD FSKGNFYFLV DATA SEQUENCE APGATHWWGY VRHYIYDALP YFFHELEHHH HHH 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 803 S HA 0.000 nan 4.470 nan 0.000 0.327 803 S C 0.000 174.581 174.600 -0.031 0.000 1.055 803 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 803 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 804 F N 5.330 125.174 119.950 -0.177 0.000 2.538 804 F HA 0.597 5.124 4.527 0.000 0.000 0.371 804 F C -0.118 175.521 175.800 -0.269 0.000 1.087 804 F CA 0.307 58.127 58.000 -0.300 0.000 1.250 804 F CB 0.582 39.259 39.000 -0.538 0.000 1.110 804 F HN 0.050 nan 8.300 nan 0.000 0.570 805 K N 6.541 126.183 120.400 -1.263 0.000 2.443 805 K HA 0.193 4.513 4.320 0.000 0.000 0.252 805 K C -1.317 174.475 176.600 -1.346 0.000 0.933 805 K CA -0.781 54.907 56.287 -0.998 0.000 0.792 805 K CB 1.444 33.684 32.500 -0.433 0.000 1.185 805 K HN 0.496 nan 8.250 nan 0.000 0.425 806 Y N 1.466 121.206 120.300 -0.933 0.000 2.712 806 Y HA -0.031 4.519 4.550 0.000 0.000 0.333 806 Y C 1.006 176.759 175.900 -0.245 0.000 1.225 806 Y CA 0.719 58.501 58.100 -0.529 0.000 1.499 806 Y CB 0.347 38.717 38.460 -0.151 0.000 1.288 806 Y HN 0.404 nan 8.280 nan 0.000 0.575 807 E N 0.191 120.469 120.200 0.130 0.000 2.222 807 E HA 0.255 4.605 4.350 0.000 0.000 0.267 807 E C 0.339 176.959 176.600 0.034 0.000 0.963 807 E CA -0.158 56.284 56.400 0.070 0.000 0.837 807 E CB 1.349 31.086 29.700 0.062 0.000 1.183 807 E HN 0.654 nan 8.360 nan 0.000 0.403 808 S N 0.324 116.008 115.700 -0.027 0.000 2.470 808 S HA 0.125 4.595 4.470 0.000 0.000 0.225 808 S C 0.937 175.435 174.600 -0.169 0.000 1.006 808 S CA 0.155 58.308 58.200 -0.078 0.000 0.934 808 S CB 0.357 63.550 63.200 -0.013 0.000 0.778 808 S HN 0.447 nan 8.310 nan 0.000 0.517 809 A N 1.361 124.103 122.820 -0.131 0.000 3.370 809 A HA 0.637 4.957 4.320 0.000 0.000 0.295 809 A C -0.218 177.330 177.584 -0.061 0.000 1.030 809 A CA -0.494 51.500 52.037 -0.072 0.000 0.883 809 A CB 0.373 19.446 19.000 0.123 0.000 1.191 809 A HN 0.358 nan 8.150 nan 0.000 0.507 810 V N 1.656 121.401 119.914 -0.282 0.000 2.788 810 V HA 0.121 4.241 4.120 0.000 0.000 0.307 810 V C -0.143 176.005 176.094 0.090 0.000 1.069 810 V CA 0.602 62.848 62.300 -0.089 0.000 1.173 810 V CB 0.899 32.617 31.823 -0.174 0.000 0.925 810 V HN 0.753 nan 8.190 nan 0.000 0.492 811 Q N 4.393 124.252 119.800 0.098 0.000 2.226 811 Q HA 0.268 4.608 4.340 0.000 0.000 0.256 811 Q C -0.716 175.378 176.000 0.157 0.000 0.962 811 Q CA -0.659 55.223 55.803 0.132 0.000 0.887 811 Q CB 1.674 30.467 28.738 0.091 0.000 1.282 811 Q HN 0.807 nan 8.270 nan 0.000 0.449 812 Y N 1.759 122.098 120.300 0.065 0.000 2.717 812 Y HA 0.040 4.590 4.550 0.000 0.000 0.330 812 Y C -0.255 175.694 175.900 0.082 0.000 1.217 812 Y CA 0.739 58.890 58.100 0.084 0.000 1.506 812 Y CB 0.410 38.908 38.460 0.063 0.000 1.268 812 Y HN 0.494 nan 8.280 nan 0.000 0.561 813 R N 8.480 128.617 120.500 -0.604 0.000 2.512 813 R HA 0.389 4.729 4.340 0.000 0.000 0.291 813 R C -3.171 172.777 176.300 -0.586 0.000 1.097 813 R CA -2.021 53.759 56.100 -0.533 0.000 0.940 813 R CB 1.652 31.845 30.300 -0.179 0.000 1.198 813 R HN 0.429 nan 8.270 nan 0.000 0.429 814 P HA 0.097 nan 4.420 nan 0.000 0.272 814 P C -0.559 176.539 177.300 -0.336 0.000 1.223 814 P CA -0.211 62.501 63.100 -0.646 0.000 0.784 814 P CB 0.823 32.014 31.700 -0.849 0.000 0.923 815 A N 4.077 126.750 122.820 -0.244 0.000 2.520 815 A HA 0.306 4.626 4.320 0.000 0.000 0.235 815 A C -1.956 175.313 177.584 -0.525 0.000 1.065 815 A CA -0.834 50.773 52.037 -0.718 0.000 0.764 815 A CB -1.678 16.807 19.000 -0.858 0.000 1.002 815 A HN 0.428 nan 8.150 nan 0.000 0.502 816 P HA 0.005 nan 4.420 nan 0.000 0.266 816 P C -0.009 177.162 177.300 -0.215 0.000 1.193 816 P CA -0.015 62.852 63.100 -0.389 0.000 0.770 816 P CB 0.424 31.881 31.700 -0.404 0.000 0.836 817 D N 0.726 121.056 120.400 -0.117 0.000 2.182 817 D HA -0.157 4.483 4.640 0.000 0.000 0.201 817 D C 1.773 178.055 176.300 -0.031 0.000 0.986 817 D CA 1.825 55.794 54.000 -0.051 0.000 0.847 817 D CB -0.724 40.055 40.800 -0.034 0.000 0.942 817 D HN 0.449 nan 8.370 nan 0.000 0.467 818 S N -0.062 115.614 115.700 -0.041 0.000 2.442 818 S HA -0.210 4.260 4.470 0.000 0.000 0.236 818 S C 1.864 176.382 174.600 -0.138 0.000 1.007 818 S CA 0.510 58.672 58.200 -0.062 0.000 0.965 818 S CB -0.635 62.522 63.200 -0.071 0.000 0.773 818 S HN 0.181 nan 8.310 nan 0.000 0.504 819 Y N 1.648 121.737 120.300 -0.351 0.000 2.571 819 Y HA 0.311 4.862 4.550 0.000 0.000 0.294 819 Y C 1.794 177.649 175.900 -0.075 0.000 1.141 819 Y CA -0.385 57.508 58.100 -0.345 0.000 1.308 819 Y CB -0.500 37.776 38.460 -0.306 0.000 1.002 819 Y HN 0.302 nan 8.280 nan 0.000 0.551 820 L N -0.573 120.685 121.223 0.059 0.000 2.558 820 L HA 0.027 4.367 4.340 0.000 0.000 0.225 820 L C 0.178 177.072 176.870 0.039 0.000 1.128 820 L CA 0.131 54.989 54.840 0.032 0.000 0.868 820 L CB -0.253 41.807 42.059 0.002 0.000 1.006 820 L HN 0.033 nan 8.230 nan 0.000 0.454 821 N N -0.168 118.575 118.700 0.071 0.000 2.472 821 N HA 0.353 5.093 4.740 0.000 0.000 0.289 821 N C -2.486 173.107 175.510 0.137 0.000 1.156 821 N CA -1.851 51.244 53.050 0.075 0.000 0.940 821 N CB 0.746 39.264 38.487 0.052 0.000 1.200 821 N HN -0.287 nan 8.380 nan 0.000 0.511 822 P HA -0.002 nan 4.420 nan 0.000 0.265 822 P C -0.190 177.063 177.300 -0.079 0.000 1.193 822 P CA -0.105 62.975 63.100 -0.033 0.000 0.765 822 P CB 0.426 32.099 31.700 -0.045 0.000 0.823 823 C N 6.518 125.609 119.300 -0.348 0.000 2.365 823 C HA 0.438 4.898 4.460 0.000 0.000 0.351 823 C C -0.890 173.906 174.990 -0.323 0.000 1.240 823 C CA -2.055 56.630 59.018 -0.555 0.000 2.062 823 C CB 0.301 27.372 27.740 -1.115 0.000 2.387 823 C HN 0.555 nan 8.230 nan 0.000 0.537 824 P HA -0.080 nan 4.420 nan 0.000 0.220 824 P C 0.141 177.227 177.300 -0.356 0.000 1.148 824 P CA 1.279 64.245 63.100 -0.224 0.000 0.803 824 P CB -0.017 31.583 31.700 -0.167 0.000 0.782 825 Q N 0.326 119.798 119.800 -0.547 0.000 3.181 825 Q HA 0.439 4.779 4.340 0.000 0.000 0.293 825 Q C -0.210 175.445 176.000 -0.575 0.000 1.406 825 Q CA -0.529 54.633 55.803 -1.068 0.000 1.026 825 Q CB 0.082 28.156 28.738 -1.107 0.000 1.630 825 Q HN 0.113 nan 8.270 nan 0.000 0.553 826 A N 0.791 123.459 122.820 -0.254 0.000 2.320 826 A HA 0.574 4.894 4.320 0.000 0.000 0.287 826 A C 0.672 178.252 177.584 -0.007 0.000 1.181 826 A CA -0.291 51.682 52.037 -0.107 0.000 0.831 826 A CB 0.575 19.511 19.000 -0.106 0.000 1.102 826 A HN 0.553 nan 8.150 nan 0.000 0.513 827 G N 1.258 109.988 108.800 -0.117 0.000 2.554 827 G HA2 0.377 4.337 3.960 0.000 0.000 0.238 827 G HA3 0.377 4.337 3.960 0.000 0.000 0.238 827 G C 0.325 174.977 174.900 -0.413 0.000 1.259 827 G CA -0.464 44.379 45.100 -0.429 0.000 0.843 827 G HN 0.957 nan 8.290 nan 0.000 0.582 828 R N 0.995 121.235 120.500 -0.434 0.000 2.390 828 R HA 0.377 4.717 4.340 0.000 0.000 0.291 828 R C -0.305 175.757 176.300 -0.397 0.000 1.070 828 R CA -0.426 55.477 56.100 -0.328 0.000 1.014 828 R CB 0.381 30.528 30.300 -0.255 0.000 1.007 828 R HN 0.401 nan 8.270 nan 0.000 0.466 829 I N 5.062 125.463 120.570 -0.282 0.000 2.362 829 I HA 0.241 4.411 4.170 0.000 0.000 0.289 829 I C -0.723 175.314 176.117 -0.133 0.000 0.994 829 I CA -0.982 60.166 61.300 -0.252 0.000 1.158 829 I CB 1.967 39.797 38.000 -0.283 0.000 1.315 829 I HN 0.314 nan 8.210 nan 0.000 0.451 830 V N 5.900 125.755 119.914 -0.097 0.000 2.384 830 V HA 0.300 4.420 4.120 0.000 0.000 0.287 830 V C 0.054 176.191 176.094 0.072 0.000 1.020 830 V CA -0.869 61.428 62.300 -0.006 0.000 0.850 830 V CB 1.607 33.443 31.823 0.022 0.000 0.987 830 V HN 0.578 nan 8.190 nan 0.000 0.436 831 K N 4.935 125.387 120.400 0.086 0.000 2.312 831 K HA 0.356 4.677 4.320 0.000 0.000 0.287 831 K C -0.211 176.485 176.600 0.160 0.000 1.062 831 K CA 0.247 56.604 56.287 0.116 0.000 0.934 831 K CB 0.568 33.116 32.500 0.080 0.000 1.027 831 K HN 0.648 nan 8.250 nan 0.000 0.478 832 E N 2.719 123.052 120.200 0.221 0.000 2.244 832 E HA 0.417 4.768 4.350 0.000 0.000 0.266 832 E C -0.738 175.988 176.600 0.209 0.000 0.914 832 E CA -0.789 55.793 56.400 0.302 0.000 0.794 832 E CB 2.064 32.085 29.700 0.534 0.000 1.210 832 E HN 0.651 nan 8.360 nan 0.000 0.414 833 T N 1.889 116.528 114.554 0.141 0.000 2.886 833 T HA 0.566 4.916 4.350 0.000 0.000 0.292 833 T C -1.088 173.521 174.700 -0.151 0.000 1.012 833 T CA -0.727 61.360 62.100 -0.021 0.000 0.982 833 T CB 0.549 69.403 68.868 -0.022 0.000 1.018 833 T HN 0.435 nan 8.240 nan 0.000 0.451 834 Y N -0.753 119.328 120.300 -0.366 0.000 2.625 834 Y HA 0.812 5.362 4.550 0.000 0.000 0.338 834 Y C -0.582 175.188 175.900 -0.217 0.000 1.123 834 Y CA -1.393 56.406 58.100 -0.501 0.000 1.046 834 Y CB 0.799 38.604 38.460 -1.092 0.000 1.299 834 Y HN 0.593 nan 8.280 nan 0.000 0.464 835 T N -0.405 114.087 114.554 -0.104 0.000 2.824 835 T HA 0.875 5.225 4.350 0.000 0.000 0.282 835 T C -0.117 174.629 174.700 0.076 0.000 0.993 835 T CA -0.072 61.976 62.100 -0.086 0.000 0.967 835 T CB 1.358 70.202 68.868 -0.039 0.000 0.960 835 T HN 1.376 nan 8.240 nan 0.000 0.441 836 G N 1.273 110.111 108.800 0.063 0.000 3.058 836 G HA2 0.522 4.482 3.960 0.000 0.000 0.282 836 G HA3 0.522 4.482 3.960 0.000 0.000 0.282 836 G C 0.707 175.644 174.900 0.061 0.000 1.248 836 G CA -0.600 44.575 45.100 0.125 0.000 0.822 836 G HN 0.995 nan 8.290 nan 0.000 0.579 837 I N -1.994 118.612 120.570 0.059 0.000 2.916 837 I HA 0.088 4.258 4.170 0.000 0.000 0.267 837 I C 0.625 176.756 176.117 0.025 0.000 1.263 837 I CA 0.881 62.197 61.300 0.028 0.000 1.471 837 I CB -0.042 37.963 38.000 0.008 0.000 1.089 837 I HN 0.058 nan 8.210 nan 0.000 0.468 838 N N 1.802 120.525 118.700 0.040 0.000 2.273 838 N HA 0.294 5.034 4.740 0.000 0.000 0.231 838 N C 0.711 176.225 175.510 0.008 0.000 1.134 838 N CA 0.858 53.931 53.050 0.038 0.000 0.856 838 N CB 0.999 39.534 38.487 0.079 0.000 1.068 838 N HN 0.643 nan 8.380 nan 0.000 0.510 839 G N 0.125 108.917 108.800 -0.013 0.000 2.660 839 G HA2 -0.241 3.719 3.960 0.000 0.000 0.215 839 G HA3 -0.241 3.719 3.960 0.000 0.000 0.215 839 G C -0.612 174.213 174.900 -0.124 0.000 1.345 839 G CA -0.748 44.324 45.100 -0.047 0.000 0.877 839 G HN 0.128 nan 8.290 nan 0.000 0.549 840 T N 1.997 116.468 114.554 -0.138 0.000 2.794 840 T HA 0.570 4.920 4.350 0.000 0.000 0.296 840 T C 0.397 174.936 174.700 -0.268 0.000 0.949 840 T CA 0.398 62.363 62.100 -0.224 0.000 1.101 840 T CB 0.770 69.555 68.868 -0.139 0.000 0.905 840 T HN 0.645 nan 8.240 nan 0.000 0.516 841 K N 1.535 121.635 120.400 -0.500 0.000 2.495 841 K HA 0.689 5.009 4.320 0.000 0.000 0.268 841 K C -0.795 175.535 176.600 -0.451 0.000 1.008 841 K CA -0.883 55.151 56.287 -0.422 0.000 0.882 841 K CB 2.293 34.574 32.500 -0.365 0.000 1.443 841 K HN 0.440 nan 8.250 nan 0.000 0.447 842 S N 0.438 116.065 115.700 -0.121 0.000 2.677 842 S HA 0.761 5.231 4.470 0.000 0.000 0.304 842 S C -1.389 173.340 174.600 0.215 0.000 1.108 842 S CA -0.867 57.362 58.200 0.048 0.000 0.944 842 S CB 1.188 64.407 63.200 0.032 0.000 1.127 842 S HN 0.481 nan 8.310 nan 0.000 0.511 843 L N -0.544 120.835 121.223 0.260 0.000 2.600 843 L HA 0.740 5.080 4.340 0.000 0.000 0.257 843 L C -1.256 175.744 176.870 0.217 0.000 1.048 843 L CA -0.802 54.191 54.840 0.255 0.000 0.869 843 L CB 1.094 43.358 42.059 0.341 0.000 1.482 843 L HN 0.383 nan 8.230 nan 0.000 0.408 844 N N -0.037 118.781 118.700 0.197 0.000 2.361 844 N HA 0.711 5.451 4.740 0.000 0.000 0.302 844 N C -1.419 174.222 175.510 0.219 0.000 1.074 844 N CA -0.408 52.775 53.050 0.222 0.000 0.850 844 N CB 2.832 41.512 38.487 0.323 0.000 1.228 844 N HN 0.522 nan 8.380 nan 0.000 0.491 845 V N 2.670 122.652 119.914 0.114 0.000 2.378 845 V HA 0.188 4.308 4.120 0.000 0.000 0.288 845 V C -0.711 175.305 176.094 -0.129 0.000 1.016 845 V CA -0.848 61.430 62.300 -0.037 0.000 0.840 845 V CB 0.839 32.509 31.823 -0.255 0.000 0.994 845 V HN 0.567 nan 8.190 nan 0.000 0.431 846 Y N 6.335 126.510 120.300 -0.208 0.000 2.365 846 Y HA 0.609 5.159 4.550 0.000 0.000 0.340 846 Y C -0.418 175.244 175.900 -0.397 0.000 1.016 846 Y CA -0.382 57.509 58.100 -0.349 0.000 1.196 846 Y CB 0.728 39.004 38.460 -0.307 0.000 1.167 846 Y HN 0.535 nan 8.280 nan 0.000 0.509 847 L N 9.600 130.280 121.223 -0.904 0.000 2.309 847 L HA 0.497 4.837 4.340 0.000 0.000 0.282 847 L C -2.119 174.168 176.870 -0.971 0.000 1.036 847 L CA -2.311 51.976 54.840 -0.922 0.000 0.806 847 L CB 1.540 43.032 42.059 -0.946 0.000 1.220 847 L HN 0.550 nan 8.230 nan 0.000 0.429 848 P HA -0.069 nan 4.420 nan 0.000 0.272 848 P C -0.903 176.263 177.300 -0.224 0.000 1.223 848 P CA -0.274 62.617 63.100 -0.349 0.000 0.784 848 P CB 0.512 32.154 31.700 -0.097 0.000 0.923 849 Y N 1.543 121.716 120.300 -0.213 0.000 2.717 849 Y HA 0.221 4.772 4.550 0.000 0.000 0.330 849 Y C 1.711 177.574 175.900 -0.061 0.000 1.217 849 Y CA 2.083 60.102 58.100 -0.135 0.000 1.506 849 Y CB -0.471 37.928 38.460 -0.103 0.000 1.268 849 Y HN 0.851 nan 8.280 nan 0.000 0.561 850 G N 3.854 112.307 108.800 -0.577 0.000 2.159 850 G HA2 -0.380 3.580 3.960 0.000 0.000 0.256 850 G HA3 -0.380 3.580 3.960 0.000 0.000 0.256 850 G C -0.099 174.718 174.900 -0.138 0.000 0.977 850 G CA -0.028 44.863 45.100 -0.348 0.000 0.652 850 G HN 0.972 nan 8.290 nan 0.000 0.531 851 Y N 1.995 122.138 120.300 -0.262 0.000 2.944 851 Y HA 0.338 4.888 4.550 0.000 0.000 0.340 851 Y C 0.120 175.958 175.900 -0.104 0.000 1.275 851 Y CA 0.442 58.377 58.100 -0.274 0.000 1.590 851 Y CB 0.585 38.807 38.460 -0.398 0.000 1.218 851 Y HN 0.191 nan 8.280 nan 0.000 0.576 852 D N 8.910 128.983 120.400 -0.544 0.000 2.505 852 D HA 0.289 4.929 4.640 0.000 0.000 0.250 852 D C -2.239 173.716 176.300 -0.575 0.000 1.164 852 D CA -2.441 51.292 54.000 -0.444 0.000 0.870 852 D CB 1.929 42.637 40.800 -0.154 0.000 1.160 852 D HN 0.295 nan 8.370 nan 0.000 0.549 853 P HA -0.062 nan 4.420 nan 0.000 0.228 853 P C 0.822 178.017 177.300 -0.174 0.000 1.151 853 P CA 0.529 63.418 63.100 -0.353 0.000 0.770 853 P CB 0.196 31.794 31.700 -0.171 0.000 0.786 854 N N -0.254 118.342 118.700 -0.174 0.000 2.398 854 N HA 0.001 4.742 4.740 0.000 0.000 0.188 854 N C 0.198 175.610 175.510 -0.163 0.000 1.122 854 N CA 0.171 53.136 53.050 -0.140 0.000 0.866 854 N CB 0.239 38.657 38.487 -0.116 0.000 0.970 854 N HN 0.176 nan 8.380 nan 0.000 0.462 855 K N 0.529 120.815 120.400 -0.191 0.000 2.211 855 K HA 0.375 4.695 4.320 0.000 0.000 0.237 855 K C -0.572 175.784 176.600 -0.406 0.000 1.002 855 K CA -0.542 55.562 56.287 -0.305 0.000 0.885 855 K CB 1.638 33.927 32.500 -0.352 0.000 1.136 855 K HN -0.096 nan 8.250 nan 0.000 0.448 856 K N 1.551 121.579 120.400 -0.620 0.000 2.244 856 K HA 0.333 4.654 4.320 0.000 0.000 0.260 856 K C -1.320 174.788 176.600 -0.820 0.000 0.951 856 K CA -0.574 55.251 56.287 -0.771 0.000 0.826 856 K CB 1.066 32.755 32.500 -1.352 0.000 1.108 856 K HN 0.377 nan 8.250 nan 0.000 0.433 857 Y N 0.982 121.176 120.300 -0.178 0.000 2.429 857 Y HA 0.231 4.781 4.550 0.000 0.000 0.342 857 Y C 0.505 176.484 175.900 0.131 0.000 1.004 857 Y CA -1.134 56.997 58.100 0.051 0.000 1.075 857 Y CB 1.226 39.739 38.460 0.088 0.000 1.214 857 Y HN 0.517 nan 8.280 nan 0.000 0.455 858 N N 2.441 121.286 118.700 0.242 0.000 2.374 858 N HA 0.102 4.842 4.740 0.000 0.000 0.241 858 N C -0.928 174.526 175.510 -0.092 0.000 1.262 858 N CA 0.386 53.358 53.050 -0.130 0.000 0.880 858 N CB 0.718 38.865 38.487 -0.566 0.000 1.105 858 N HN 0.702 nan 8.380 nan 0.000 0.438 859 I N 0.837 121.293 120.570 -0.190 0.000 2.569 859 I HA 0.382 4.552 4.170 0.000 0.000 0.290 859 I C -1.713 174.501 176.117 0.162 0.000 1.088 859 I CA -0.842 60.446 61.300 -0.021 0.000 1.047 859 I CB 1.236 39.233 38.000 -0.006 0.000 1.237 859 I HN 0.263 nan 8.210 nan 0.000 0.421 860 F N 8.104 128.058 119.950 0.006 0.000 2.499 860 F HA 0.544 5.071 4.527 0.000 0.000 0.333 860 F C -1.657 174.125 175.800 -0.030 0.000 1.138 860 F CA -0.661 57.448 58.000 0.182 0.000 0.945 860 F CB 0.936 40.103 39.000 0.279 0.000 1.181 860 F HN 0.269 nan 8.300 nan 0.000 0.435 861 Y N 6.339 126.422 120.300 -0.361 0.000 2.320 861 Y HA 0.599 5.150 4.550 0.000 0.000 0.334 861 Y C -0.702 174.442 175.900 -1.259 0.000 1.055 861 Y CA -0.767 56.978 58.100 -0.591 0.000 1.143 861 Y CB 1.544 39.817 38.460 -0.311 0.000 1.193 861 Y HN 0.546 nan 8.280 nan 0.000 0.477 862 L N 5.169 125.919 121.223 -0.789 0.000 2.441 862 L HA 0.561 4.902 4.340 0.000 0.000 0.270 862 L C -1.308 175.315 176.870 -0.412 0.000 0.973 862 L CA -0.934 53.484 54.840 -0.703 0.000 0.842 862 L CB 1.455 43.209 42.059 -0.508 0.000 1.239 862 L HN 0.688 nan 8.230 nan 0.000 0.406 863 M N 4.292 123.700 119.600 -0.320 0.000 2.264 863 M HA 0.424 4.904 4.480 0.000 0.000 0.352 863 M C -0.211 176.084 176.300 -0.008 0.000 1.173 863 M CA -0.067 55.101 55.300 -0.220 0.000 1.075 863 M CB 0.829 33.356 32.600 -0.122 0.000 1.621 863 M HN 0.758 nan 8.290 nan 0.000 0.457 864 H N 1.859 120.956 119.070 0.045 0.000 2.654 864 H HA 0.677 5.233 4.556 0.000 0.000 0.376 864 H C 0.399 175.885 175.328 0.263 0.000 1.503 864 H CA -0.367 55.804 56.048 0.205 0.000 1.464 864 H CB -0.151 29.598 29.762 -0.022 0.000 1.565 864 H HN 0.727 nan 8.280 nan 0.000 0.614 865 G N -1.591 107.555 108.800 0.576 0.000 2.557 865 G HA2 0.465 4.426 3.960 0.000 0.000 0.302 865 G HA3 0.465 4.426 3.960 0.000 0.000 0.302 865 G C 0.040 175.254 174.900 0.522 0.000 1.311 865 G CA -0.838 44.495 45.100 0.387 0.000 1.030 865 G HN 0.883 nan 8.290 nan 0.000 0.509 866 G N -1.899 107.137 108.800 0.394 0.000 2.380 866 G HA2 0.491 4.451 3.960 0.000 0.000 0.242 866 G HA3 0.491 4.451 3.960 0.000 0.000 0.242 866 G C 1.233 176.301 174.900 0.280 0.000 1.298 866 G CA 0.852 46.187 45.100 0.392 0.000 0.878 866 G HN 1.975 nan 8.290 nan 0.000 0.542 867 G N 1.283 110.220 108.800 0.228 0.000 2.184 867 G HA2 -0.237 3.723 3.960 0.000 0.000 0.264 867 G HA3 -0.237 3.723 3.960 0.000 0.000 0.264 867 G C 0.324 175.246 174.900 0.037 0.000 0.975 867 G CA 0.860 46.037 45.100 0.128 0.000 0.642 867 G HN 0.779 nan 8.290 nan 0.000 0.536 868 E N 0.008 120.183 120.200 -0.041 0.000 2.518 868 E HA 0.640 4.990 4.350 0.000 0.000 0.248 868 E C 0.269 176.411 176.600 -0.762 0.000 1.028 868 E CA -0.403 55.852 56.400 -0.242 0.000 0.922 868 E CB 0.865 30.553 29.700 -0.019 0.000 1.299 868 E HN 0.424 nan 8.360 nan 0.000 0.457 869 N N -1.035 117.180 118.700 -0.809 0.000 3.243 869 N HA -0.038 4.702 4.740 0.000 0.000 0.280 869 N C 0.258 175.515 175.510 -0.421 0.000 1.545 869 N CA -0.614 51.979 53.050 -0.762 0.000 0.854 869 N CB 0.171 38.457 38.487 -0.336 0.000 1.612 869 N HN 0.446 nan 8.380 nan 0.000 0.577 870 E N -0.319 119.779 120.200 -0.169 0.000 2.401 870 E HA -0.149 4.201 4.350 0.000 0.000 0.199 870 E C -0.278 176.272 176.600 -0.082 0.000 1.023 870 E CA 1.078 57.454 56.400 -0.041 0.000 0.859 870 E CB -0.495 29.223 29.700 0.030 0.000 0.780 870 E HN 0.561 nan 8.360 nan 0.000 0.523 871 N N 0.536 119.172 118.700 -0.106 0.000 2.373 871 N HA 0.017 4.757 4.740 0.000 0.000 0.181 871 N C 1.263 176.685 175.510 -0.147 0.000 1.082 871 N CA 0.741 53.742 53.050 -0.081 0.000 0.885 871 N CB 0.201 38.661 38.487 -0.044 0.000 0.977 871 N HN 0.153 nan 8.380 nan 0.000 0.462 872 T N 1.829 116.253 114.554 -0.216 0.000 2.708 872 T HA 0.039 4.389 4.350 0.000 0.000 0.266 872 T C 2.071 176.516 174.700 -0.426 0.000 1.037 872 T CA 0.702 62.644 62.100 -0.262 0.000 1.146 872 T CB -0.028 68.704 68.868 -0.227 0.000 0.865 872 T HN 0.161 nan 8.240 nan 0.000 0.435 873 I N 0.080 120.297 120.570 -0.587 0.000 2.493 873 I HA -0.076 4.094 4.170 0.000 0.000 0.254 873 I C 1.142 176.907 176.117 -0.588 0.000 1.160 873 I CA 1.085 61.870 61.300 -0.859 0.000 1.445 873 I CB -0.156 37.266 38.000 -0.965 0.000 1.086 873 I HN 0.172 nan 8.210 nan 0.000 0.433 874 F N 0.487 120.282 119.950 -0.259 0.000 2.693 874 F HA 0.152 4.679 4.527 0.000 0.000 0.303 874 F C 1.634 177.340 175.800 -0.156 0.000 1.097 874 F CA -0.782 57.107 58.000 -0.184 0.000 1.330 874 F CB -0.994 37.937 39.000 -0.116 0.000 1.067 874 F HN -0.058 nan 8.300 nan 0.000 0.565 875 S N -0.815 114.856 115.700 -0.049 0.000 2.655 875 S HA 0.091 4.561 4.470 0.000 0.000 0.265 875 S C 1.175 175.737 174.600 -0.063 0.000 1.240 875 S CA -0.417 57.752 58.200 -0.052 0.000 0.986 875 S CB 0.640 63.790 63.200 -0.085 0.000 0.985 875 S HN 0.168 nan 8.310 nan 0.000 0.562 876 N N 0.541 119.217 118.700 -0.040 0.000 2.520 876 N HA -0.024 4.716 4.740 0.000 0.000 0.185 876 N C 0.586 176.074 175.510 -0.037 0.000 1.068 876 N CA 0.853 53.883 53.050 -0.033 0.000 0.911 876 N CB -0.280 38.200 38.487 -0.013 0.000 0.961 876 N HN 0.555 nan 8.380 nan 0.000 0.446 877 D N -1.413 118.956 120.400 -0.052 0.000 2.347 877 D HA 0.026 4.666 4.640 0.000 0.000 0.215 877 D C 1.231 177.461 176.300 -0.116 0.000 0.976 877 D CA 0.484 54.468 54.000 -0.028 0.000 0.884 877 D CB 0.619 41.421 40.800 0.003 0.000 0.915 877 D HN 0.127 nan 8.370 nan 0.000 0.526 878 V N -0.442 119.344 119.914 -0.214 0.000 3.279 878 V HA 0.059 4.179 4.120 0.000 0.000 0.213 878 V C 0.433 176.376 176.094 -0.253 0.000 1.335 878 V CA -0.341 61.752 62.300 -0.344 0.000 1.317 878 V CB 0.452 31.871 31.823 -0.674 0.000 1.209 878 V HN -0.001 nan 8.190 nan 0.000 0.525 879 K N 0.098 120.393 120.400 -0.175 0.000 3.167 879 K HA -0.237 4.083 4.320 0.000 0.000 0.272 879 K C 0.817 177.365 176.600 -0.086 0.000 1.137 879 K CA 0.665 56.897 56.287 -0.092 0.000 0.800 879 K CB -1.772 30.680 32.500 -0.079 0.000 1.253 879 K HN 0.356 nan 8.250 nan 0.000 0.497 880 L N 1.985 123.153 121.223 -0.092 0.000 2.127 880 L HA -0.228 4.112 4.340 0.000 0.000 0.211 880 L C 2.807 179.660 176.870 -0.030 0.000 1.089 880 L CA 2.191 56.985 54.840 -0.078 0.000 0.757 880 L CB -0.272 41.713 42.059 -0.124 0.000 0.899 880 L HN 0.416 nan 8.230 nan 0.000 0.434 881 Q N -1.030 118.784 119.800 0.023 0.000 2.181 881 Q HA -0.235 4.105 4.340 0.000 0.000 0.205 881 Q C 1.536 177.468 176.000 -0.113 0.000 0.980 881 Q CA 1.850 57.553 55.803 -0.167 0.000 0.862 881 Q CB -0.944 27.644 28.738 -0.249 0.000 0.905 881 Q HN 0.543 nan 8.270 nan 0.000 0.429 882 N N 1.293 119.951 118.700 -0.069 0.000 2.142 882 N HA -0.014 4.726 4.740 0.000 0.000 0.186 882 N C 2.074 177.588 175.510 0.008 0.000 1.023 882 N CA 1.261 54.283 53.050 -0.047 0.000 0.852 882 N CB -0.315 38.179 38.487 0.010 0.000 0.998 882 N HN 0.316 nan 8.380 nan 0.000 0.424 883 I N 0.945 121.519 120.570 0.007 0.000 2.179 883 I HA -0.233 3.937 4.170 0.000 0.000 0.242 883 I C 2.040 178.178 176.117 0.036 0.000 1.088 883 I CA 0.818 62.148 61.300 0.050 0.000 1.357 883 I CB -0.256 37.742 38.000 -0.004 0.000 1.051 883 I HN 0.053 nan 8.210 nan 0.000 0.409 884 L N 0.208 121.395 121.223 -0.061 0.000 2.012 884 L HA -0.266 4.074 4.340 0.000 0.000 0.210 884 L C 2.272 179.130 176.870 -0.021 0.000 1.073 884 L CA 1.397 56.178 54.840 -0.100 0.000 0.748 884 L CB -0.815 40.977 42.059 -0.446 0.000 0.891 884 L HN 0.268 nan 8.230 nan 0.000 0.431 885 D N -0.986 119.384 120.400 -0.051 0.000 2.092 885 D HA -0.199 4.441 4.640 0.000 0.000 0.193 885 D C 2.179 178.357 176.300 -0.203 0.000 0.994 885 D CA 1.355 55.298 54.000 -0.096 0.000 0.828 885 D CB -0.325 40.338 40.800 -0.228 0.000 0.963 885 D HN 0.379 nan 8.370 nan 0.000 0.450 886 H N 0.264 119.177 119.070 -0.262 0.000 2.389 886 H HA 0.052 4.608 4.556 0.000 0.000 0.299 886 H C 2.064 177.172 175.328 -0.367 0.000 1.081 886 H CA 1.236 56.984 56.048 -0.499 0.000 1.345 886 H CB -0.161 28.953 29.762 -1.079 0.000 1.393 886 H HN 0.096 nan 8.280 nan 0.000 0.520 887 A N 0.989 123.805 122.820 -0.005 0.000 1.933 887 A HA -0.098 4.222 4.320 0.000 0.000 0.218 887 A C 2.637 180.285 177.584 0.107 0.000 1.175 887 A CA 1.084 53.240 52.037 0.199 0.000 0.628 887 A CB -0.676 18.533 19.000 0.349 0.000 0.814 887 A HN 0.267 nan 8.150 nan 0.000 0.444 888 I N -0.932 119.678 120.570 0.067 0.000 2.252 888 I HA -0.247 3.923 4.170 0.000 0.000 0.245 888 I C 2.696 178.839 176.117 0.043 0.000 1.102 888 I CA 1.704 63.047 61.300 0.072 0.000 1.385 888 I CB -0.237 37.828 38.000 0.108 0.000 1.064 888 I HN 0.492 nan 8.210 nan 0.000 0.414 889 M N 0.854 120.448 119.600 -0.009 0.000 2.159 889 M HA -0.203 4.277 4.480 0.000 0.000 0.263 889 M C 1.421 177.719 176.300 -0.003 0.000 1.063 889 M CA 1.907 57.185 55.300 -0.036 0.000 1.110 889 M CB -0.147 32.379 32.600 -0.123 0.000 1.374 889 M HN 0.169 nan 8.290 nan 0.000 0.411 890 N N 0.266 118.977 118.700 0.017 0.000 2.467 890 N HA 0.109 4.849 4.740 0.000 0.000 0.184 890 N C 1.098 176.644 175.510 0.060 0.000 1.106 890 N CA 1.116 54.197 53.050 0.051 0.000 0.892 890 N CB 0.254 38.802 38.487 0.102 0.000 0.969 890 N HN 0.680 nan 8.380 nan 0.000 0.454 891 G N 0.771 109.604 108.800 0.054 0.000 2.157 891 G HA2 -0.308 3.652 3.960 0.000 0.000 0.248 891 G HA3 -0.308 3.652 3.960 0.000 0.000 0.248 891 G C 0.828 175.755 174.900 0.045 0.000 0.979 891 G CA 0.456 45.580 45.100 0.041 0.000 0.650 891 G HN 0.438 nan 8.290 nan 0.000 0.529 892 E N -1.199 119.047 120.200 0.077 0.000 2.152 892 E HA 0.162 4.512 4.350 0.000 0.000 0.192 892 E C 0.889 177.484 176.600 -0.009 0.000 0.983 892 E CA 0.912 57.356 56.400 0.073 0.000 0.818 892 E CB 0.292 30.092 29.700 0.167 0.000 0.758 892 E HN 0.475 nan 8.360 nan 0.000 0.467 893 L N 1.377 122.606 121.223 0.011 0.000 2.381 893 L HA 0.257 4.597 4.340 0.000 0.000 0.274 893 L C -0.950 175.941 176.870 0.034 0.000 0.988 893 L CA -0.597 54.227 54.840 -0.025 0.000 0.824 893 L CB 1.837 43.898 42.059 0.005 0.000 1.263 893 L HN -0.194 nan 8.230 nan 0.000 0.410 894 E N 5.945 126.176 120.200 0.052 0.000 2.392 894 E HA 0.189 4.539 4.350 0.000 0.000 0.264 894 E C -2.186 174.506 176.600 0.155 0.000 1.024 894 E CA -1.514 54.957 56.400 0.118 0.000 0.903 894 E CB 0.161 29.970 29.700 0.181 0.000 0.963 894 E HN 0.457 nan 8.360 nan 0.000 0.432 895 P HA -0.024 nan 4.420 nan 0.000 0.265 895 P C -0.620 176.879 177.300 0.333 0.000 1.193 895 P CA 0.565 63.820 63.100 0.258 0.000 0.765 895 P CB 0.316 32.211 31.700 0.325 0.000 0.823 896 L N 0.549 121.927 121.223 0.258 0.000 2.568 896 L HA 0.615 4.955 4.340 0.000 0.000 0.257 896 L C -1.077 175.872 176.870 0.131 0.000 1.024 896 L CA -1.426 53.548 54.840 0.225 0.000 0.854 896 L CB 1.531 43.693 42.059 0.170 0.000 1.460 896 L HN 0.070 nan 8.230 nan 0.000 0.409 897 I N 1.915 122.520 120.570 0.059 0.000 2.365 897 I HA 0.463 4.633 4.170 0.000 0.000 0.291 897 I C -0.577 175.576 176.117 0.059 0.000 1.004 897 I CA -0.782 60.495 61.300 -0.038 0.000 1.311 897 I CB 1.797 39.696 38.000 -0.167 0.000 1.401 897 I HN 0.302 nan 8.210 nan 0.000 0.491 898 V N 7.212 127.208 119.914 0.136 0.000 2.444 898 V HA 0.379 4.499 4.120 0.000 0.000 0.294 898 V C -0.162 175.981 176.094 0.081 0.000 1.022 898 V CA -0.666 61.716 62.300 0.137 0.000 0.850 898 V CB 1.928 33.868 31.823 0.195 0.000 0.992 898 V HN 0.382 nan 8.190 nan 0.000 0.426 899 V N 3.853 123.712 119.914 -0.091 0.000 2.459 899 V HA 0.545 4.665 4.120 0.000 0.000 0.295 899 V C 0.341 176.407 176.094 -0.046 0.000 1.029 899 V CA -0.446 61.825 62.300 -0.047 0.000 0.874 899 V CB 2.128 33.867 31.823 -0.140 0.000 0.985 899 V HN 0.991 nan 8.190 nan 0.000 0.438 900 T N 3.635 118.185 114.554 -0.008 0.000 3.042 900 T HA 0.527 4.877 4.350 0.000 0.000 0.356 900 T C -2.387 172.319 174.700 0.011 0.000 1.233 900 T CA -1.744 60.283 62.100 -0.121 0.000 1.038 900 T CB 1.552 70.200 68.868 -0.367 0.000 1.089 900 T HN 0.474 nan 8.240 nan 0.000 0.531 901 P HA 0.570 nan 4.420 nan 0.000 0.317 901 P C -0.406 176.894 177.300 0.000 0.000 1.307 901 P CA -0.329 62.853 63.100 0.138 0.000 0.749 901 P CB 1.138 33.021 31.700 0.305 0.000 1.377 902 T N -1.332 113.230 114.554 0.013 0.000 2.916 902 T HA 0.518 4.868 4.350 0.000 0.000 0.305 902 T C -0.102 174.539 174.700 -0.098 0.000 1.119 902 T CA -0.534 61.547 62.100 -0.032 0.000 1.008 902 T CB 0.275 69.207 68.868 0.107 0.000 1.129 902 T HN 0.246 nan 8.240 nan 0.000 0.480 903 F N 1.740 121.634 119.950 -0.094 0.000 2.732 903 F HA 0.538 5.065 4.527 0.000 0.000 0.303 903 F C 0.470 176.355 175.800 0.142 0.000 1.110 903 F CA -1.253 56.752 58.000 0.009 0.000 1.355 903 F CB -0.779 38.166 39.000 -0.091 0.000 1.081 903 F HN 0.234 nan 8.300 nan 0.000 0.565 904 N N 1.506 120.341 118.700 0.225 0.000 2.445 904 N HA 0.501 5.242 4.740 0.000 0.000 0.264 904 N C 0.438 176.044 175.510 0.160 0.000 1.227 904 N CA 0.826 53.993 53.050 0.195 0.000 0.963 904 N CB 0.844 39.368 38.487 0.062 0.000 1.188 904 N HN 0.482 nan 8.380 nan 0.000 0.491 905 G N -1.402 107.470 108.800 0.120 0.000 2.784 905 G HA2 0.406 4.366 3.960 0.000 0.000 0.686 905 G HA3 0.406 4.366 3.960 0.000 0.000 0.686 905 G C 0.352 175.299 174.900 0.077 0.000 1.156 905 G CA 0.030 45.175 45.100 0.075 0.000 0.757 905 G HN 0.993 nan 8.290 nan 0.000 0.642 906 G N 1.589 110.417 108.800 0.047 0.000 2.611 906 G HA2 -0.292 3.668 3.960 0.000 0.000 0.301 906 G HA3 -0.292 3.668 3.960 0.000 0.000 0.301 906 G C 0.976 175.905 174.900 0.050 0.000 1.233 906 G CA 1.094 46.218 45.100 0.040 0.000 0.993 906 G HN 1.817 nan 8.290 nan 0.000 0.553 907 N N -0.021 118.707 118.700 0.046 0.000 2.383 907 N HA 0.171 4.911 4.740 0.000 0.000 0.192 907 N C 0.634 176.177 175.510 0.056 0.000 1.141 907 N CA 0.543 53.617 53.050 0.041 0.000 0.851 907 N CB -0.236 38.264 38.487 0.022 0.000 0.976 907 N HN 0.665 nan 8.380 nan 0.000 0.465 908 C N 1.128 120.486 119.300 0.097 0.000 2.605 908 C HA 0.552 5.013 4.460 0.000 0.000 0.404 908 C C 0.880 175.959 174.990 0.149 0.000 1.284 908 C CA -0.064 59.041 59.018 0.145 0.000 2.199 908 C CB -0.549 27.340 27.740 0.248 0.000 2.647 908 C HN 0.563 nan 8.230 nan 0.000 0.604 909 T N 1.490 116.111 114.554 0.112 0.000 2.865 909 T HA 0.612 4.962 4.350 0.000 0.000 0.294 909 T C 0.647 175.278 174.700 -0.115 0.000 1.119 909 T CA -0.078 62.023 62.100 0.003 0.000 1.007 909 T CB 1.343 70.166 68.868 -0.075 0.000 1.225 909 T HN 0.928 nan 8.240 nan 0.000 0.515 910 A N 0.123 122.596 122.820 -0.578 0.000 1.940 910 A HA -0.114 4.206 4.320 0.000 0.000 0.219 910 A C 2.281 179.670 177.584 -0.324 0.000 1.176 910 A CA 2.030 53.606 52.037 -0.769 0.000 0.631 910 A CB -1.072 17.214 19.000 -1.190 0.000 0.814 910 A HN 0.927 nan 8.150 nan 0.000 0.446 911 Q N 0.329 119.917 119.800 -0.352 0.000 2.083 911 Q HA -0.212 4.128 4.340 0.000 0.000 0.198 911 Q C 1.427 177.298 176.000 -0.215 0.000 0.969 911 Q CA 1.839 57.356 55.803 -0.475 0.000 0.838 911 Q CB -0.237 28.182 28.738 -0.531 0.000 0.900 911 Q HN 0.801 nan 8.270 nan 0.000 0.436 912 N N -0.368 118.260 118.700 -0.121 0.000 2.280 912 N HA -0.081 4.659 4.740 0.000 0.000 0.192 912 N C 1.192 176.563 175.510 -0.231 0.000 1.109 912 N CA 0.026 52.962 53.050 -0.191 0.000 0.855 912 N CB -0.662 37.727 38.487 -0.162 0.000 0.974 912 N HN 0.247 nan 8.380 nan 0.000 0.482 913 F N 1.912 121.802 119.950 -0.101 0.000 2.202 913 F HA -0.193 4.334 4.527 0.000 0.000 0.301 913 F C 1.871 177.676 175.800 0.009 0.000 1.082 913 F CA 1.197 59.201 58.000 0.006 0.000 1.313 913 F CB -0.452 38.624 39.000 0.126 0.000 1.024 913 F HN 0.158 nan 8.300 nan 0.000 0.495 914 Y N 0.042 120.320 120.300 -0.037 0.000 2.241 914 Y HA -0.254 4.296 4.550 0.000 0.000 0.286 914 Y C 2.293 178.155 175.900 -0.064 0.000 1.166 914 Y CA 1.491 59.552 58.100 -0.065 0.000 1.203 914 Y CB -1.605 36.859 38.460 0.007 0.000 0.977 914 Y HN 0.243 nan 8.280 nan 0.000 0.529 915 Q N 1.078 120.475 119.800 -0.670 0.000 2.050 915 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 915 Q C 2.401 178.277 176.000 -0.207 0.000 0.980 915 Q CA 2.204 57.783 55.803 -0.374 0.000 0.840 915 Q CB -0.418 28.067 28.738 -0.422 0.000 0.898 915 Q HN 0.750 nan 8.270 nan 0.000 0.424 916 E N -1.160 118.876 120.200 -0.272 0.000 2.110 916 E HA -0.200 4.150 4.350 0.000 0.000 0.193 916 E C 1.699 178.162 176.600 -0.229 0.000 0.988 916 E CA 0.987 57.267 56.400 -0.200 0.000 0.804 916 E CB -0.295 29.308 29.700 -0.163 0.000 0.745 916 E HN 0.435 nan 8.360 nan 0.000 0.458 917 F N 1.820 121.387 119.950 -0.638 0.000 2.069 917 F HA -0.193 4.334 4.527 0.000 0.000 0.298 917 F C 2.235 177.949 175.800 -0.142 0.000 1.113 917 F CA 1.840 59.573 58.000 -0.445 0.000 1.214 917 F CB -0.234 38.490 39.000 -0.460 0.000 0.978 917 F HN -0.101 nan 8.300 nan 0.000 0.474 918 R N -0.247 120.164 120.500 -0.150 0.000 2.073 918 R HA -0.153 4.187 4.340 0.000 0.000 0.234 918 R C 2.296 178.584 176.300 -0.020 0.000 1.134 918 R CA 1.961 58.031 56.100 -0.050 0.000 0.952 918 R CB -0.556 29.788 30.300 0.073 0.000 0.850 918 R HN 0.463 nan 8.270 nan 0.000 0.433 919 Q N -0.592 119.191 119.800 -0.029 0.000 2.212 919 Q HA -0.009 4.331 4.340 0.000 0.000 0.199 919 Q C 0.997 176.995 176.000 -0.003 0.000 0.950 919 Q CA 1.203 57.007 55.803 0.001 0.000 0.863 919 Q CB 0.274 29.014 28.738 0.004 0.000 0.944 919 Q HN 0.453 nan 8.270 nan 0.000 0.465 920 N N -1.304 117.381 118.700 -0.024 0.000 2.612 920 N HA 0.006 4.746 4.740 0.000 0.000 0.224 920 N C 1.560 177.027 175.510 -0.072 0.000 1.051 920 N CA 0.191 53.246 53.050 0.009 0.000 0.889 920 N CB 0.462 39.010 38.487 0.102 0.000 1.449 920 N HN -0.148 nan 8.380 nan 0.000 0.442 921 V N 1.788 121.623 119.914 -0.131 0.000 2.283 921 V HA -0.115 4.005 4.120 0.000 0.000 0.243 921 V C 2.079 178.173 176.094 -0.001 0.000 1.039 921 V CA 1.406 63.635 62.300 -0.119 0.000 1.016 921 V CB -0.502 31.378 31.823 0.095 0.000 0.650 921 V HN 0.252 nan 8.190 nan 0.000 0.449 922 I N 0.251 120.713 120.570 -0.179 0.000 2.127 922 I HA -0.165 4.005 4.170 0.000 0.000 0.241 922 I C -0.165 175.938 176.117 -0.023 0.000 1.075 922 I CA 1.808 63.025 61.300 -0.139 0.000 1.334 922 I CB -1.532 36.225 38.000 -0.405 0.000 1.040 922 I HN 0.355 nan 8.210 nan 0.000 0.405 923 P HA -0.196 nan 4.420 nan 0.000 0.217 923 P C 1.681 179.009 177.300 0.048 0.000 1.150 923 P CA 1.427 64.526 63.100 -0.002 0.000 0.832 923 P CB -0.114 31.590 31.700 0.007 0.000 0.787 924 F N 0.342 120.261 119.950 -0.051 0.000 2.075 924 F HA -0.179 4.348 4.527 0.000 0.000 0.297 924 F C 1.965 177.770 175.800 0.009 0.000 1.113 924 F CA 1.519 59.498 58.000 -0.035 0.000 1.218 924 F CB -0.913 38.026 39.000 -0.101 0.000 0.984 924 F HN -0.316 nan 8.300 nan 0.000 0.472 925 V N 0.611 120.549 119.914 0.040 0.000 2.307 925 V HA -0.251 3.869 4.120 0.000 0.000 0.245 925 V C 2.012 178.123 176.094 0.029 0.000 1.045 925 V CA 2.305 64.638 62.300 0.055 0.000 1.024 925 V CB -0.693 31.315 31.823 0.309 0.000 0.651 925 V HN 0.361 nan 8.190 nan 0.000 0.449 926 E N 0.377 120.610 120.200 0.055 0.000 2.478 926 E HA -0.053 4.298 4.350 0.000 0.000 0.194 926 E C 2.161 178.746 176.600 -0.026 0.000 1.045 926 E CA 0.909 57.341 56.400 0.054 0.000 0.868 926 E CB 0.003 29.757 29.700 0.090 0.000 0.885 926 E HN 0.740 nan 8.360 nan 0.000 0.505 927 S N 0.827 116.469 115.700 -0.097 0.000 2.446 927 S HA -0.049 4.421 4.470 0.000 0.000 0.225 927 S C 1.919 176.394 174.600 -0.210 0.000 1.016 927 S CA 0.534 58.657 58.200 -0.129 0.000 0.943 927 S CB 0.136 63.267 63.200 -0.114 0.000 0.786 927 S HN 0.061 nan 8.310 nan 0.000 0.508 928 K N -0.553 119.635 120.400 -0.352 0.000 2.166 928 K HA 0.164 4.485 4.320 0.000 0.000 0.201 928 K C -0.540 175.690 176.600 -0.617 0.000 1.052 928 K CA 0.466 56.396 56.287 -0.595 0.000 0.969 928 K CB 0.119 32.053 32.500 -0.944 0.000 0.761 928 K HN 0.403 nan 8.250 nan 0.000 0.459 929 Y N -0.186 120.070 120.300 -0.074 0.000 2.549 929 Y HA 0.324 4.874 4.550 0.000 0.000 0.339 929 Y C -0.284 175.661 175.900 0.075 0.000 1.053 929 Y CA -1.215 56.892 58.100 0.011 0.000 1.105 929 Y CB 2.113 40.506 38.460 -0.111 0.000 1.258 929 Y HN -0.256 nan 8.280 nan 0.000 0.478 930 S N 1.389 117.325 115.700 0.393 0.000 2.473 930 S HA 0.317 4.787 4.470 0.000 0.000 0.312 930 S C 0.190 174.925 174.600 0.224 0.000 1.087 930 S CA -0.645 57.697 58.200 0.238 0.000 1.077 930 S CB -0.376 62.942 63.200 0.197 0.000 1.065 930 S HN 0.741 nan 8.310 nan 0.000 0.510 931 T N 0.360 114.978 114.554 0.106 0.000 2.864 931 T HA 0.417 4.767 4.350 0.000 0.000 0.276 931 T C 0.593 175.240 174.700 -0.089 0.000 1.006 931 T CA -0.538 61.611 62.100 0.080 0.000 0.970 931 T CB 0.138 69.098 68.868 0.154 0.000 1.420 931 T HN 0.366 nan 8.240 nan 0.000 0.601 932 Y N 0.425 120.731 120.300 0.010 0.000 2.583 932 Y HA 0.450 5.000 4.550 0.000 0.000 0.293 932 Y C 1.792 177.692 175.900 0.001 0.000 1.157 932 Y CA 0.145 58.215 58.100 -0.049 0.000 1.315 932 Y CB -0.480 37.925 38.460 -0.093 0.000 1.021 932 Y HN 0.750 nan 8.280 nan 0.000 0.536 933 A N 0.844 123.739 122.820 0.126 0.000 2.438 933 A HA 0.089 4.409 4.320 0.000 0.000 0.280 933 A C 1.154 178.747 177.584 0.014 0.000 1.160 933 A CA -0.302 51.776 52.037 0.069 0.000 0.821 933 A CB 0.189 19.215 19.000 0.043 0.000 1.101 933 A HN 0.286 nan 8.150 nan 0.000 0.515 934 E N 1.400 121.605 120.200 0.008 0.000 2.152 934 E HA -0.044 4.306 4.350 0.000 0.000 0.192 934 E C 0.945 177.534 176.600 -0.019 0.000 0.983 934 E CA 1.386 57.774 56.400 -0.019 0.000 0.818 934 E CB -0.120 29.571 29.700 -0.015 0.000 0.758 934 E HN 0.799 nan 8.360 nan 0.000 0.467 935 S N -1.092 114.600 115.700 -0.012 0.000 2.685 935 S HA 0.406 4.876 4.470 0.000 0.000 0.282 935 S C 0.233 174.818 174.600 -0.026 0.000 1.159 935 S CA -0.369 57.820 58.200 -0.018 0.000 0.833 935 S CB 1.729 64.921 63.200 -0.013 0.000 1.151 935 S HN -0.033 nan 8.310 nan 0.000 0.485 936 T N -1.294 113.241 114.554 -0.033 0.000 3.248 936 T HA 0.333 4.683 4.350 0.000 0.000 0.271 936 T C 0.754 175.426 174.700 -0.047 0.000 1.005 936 T CA 0.136 62.204 62.100 -0.053 0.000 0.902 936 T CB -1.104 67.735 68.868 -0.048 0.000 1.102 936 T HN 0.985 nan 8.240 nan 0.000 0.548 937 T N -0.174 114.365 114.554 -0.025 0.000 2.802 937 T HA 0.237 4.587 4.350 0.000 0.000 0.305 937 T C -1.587 173.108 174.700 -0.008 0.000 1.053 937 T CA -1.127 60.971 62.100 -0.003 0.000 1.058 937 T CB 0.563 69.438 68.868 0.011 0.000 0.988 937 T HN -0.145 nan 8.240 nan 0.000 0.539 938 P HA -0.159 nan 4.420 nan 0.000 0.216 938 P C 1.803 179.174 177.300 0.119 0.000 1.154 938 P CA 1.193 64.381 63.100 0.146 0.000 0.865 938 P CB 0.026 31.844 31.700 0.198 0.000 0.789 939 Q N -0.909 118.938 119.800 0.079 0.000 2.084 939 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 939 Q C 2.251 178.278 176.000 0.045 0.000 0.978 939 Q CA 1.853 57.698 55.803 0.070 0.000 0.844 939 Q CB -0.916 27.853 28.738 0.052 0.000 0.898 939 Q HN 0.223 nan 8.270 nan 0.000 0.426 940 G N 0.519 109.327 108.800 0.013 0.000 2.408 940 G HA2 -0.199 3.761 3.960 0.000 0.000 0.217 940 G HA3 -0.199 3.761 3.960 0.000 0.000 0.217 940 G C 1.360 176.246 174.900 -0.022 0.000 1.150 940 G CA 0.594 45.695 45.100 0.003 0.000 0.776 940 G HN 0.297 nan 8.290 nan 0.000 0.542 941 I N 1.255 121.754 120.570 -0.119 0.000 2.202 941 I HA -0.094 4.076 4.170 0.000 0.000 0.242 941 I C 3.267 179.308 176.117 -0.126 0.000 1.091 941 I CA 0.951 62.089 61.300 -0.270 0.000 1.368 941 I CB -0.230 37.321 38.000 -0.749 0.000 1.058 941 I HN 0.213 nan 8.210 nan 0.000 0.410 942 A N 0.817 123.643 122.820 0.010 0.000 1.933 942 A HA -0.125 4.195 4.320 0.000 0.000 0.218 942 A C 2.460 180.128 177.584 0.140 0.000 1.175 942 A CA 1.747 53.895 52.037 0.186 0.000 0.628 942 A CB -0.773 18.373 19.000 0.242 0.000 0.814 942 A HN 0.435 nan 8.150 nan 0.000 0.444 943 A N -0.025 122.860 122.820 0.109 0.000 2.172 943 A HA 0.068 4.388 4.320 0.000 0.000 0.216 943 A C 2.003 179.687 177.584 0.166 0.000 1.154 943 A CA 1.721 53.831 52.037 0.121 0.000 0.701 943 A CB -0.524 18.535 19.000 0.098 0.000 0.789 943 A HN 0.962 nan 8.150 nan 0.000 0.465 944 S N -0.684 115.122 115.700 0.177 0.000 2.593 944 S HA 0.091 4.562 4.470 0.000 0.000 0.236 944 S C 1.425 176.169 174.600 0.240 0.000 0.991 944 S CA 0.099 58.469 58.200 0.282 0.000 0.963 944 S CB -0.188 63.177 63.200 0.276 0.000 0.865 944 S HN 0.756 nan 8.310 nan 0.000 0.488 945 R N 0.776 121.376 120.500 0.168 0.000 2.152 945 R HA 0.089 4.429 4.340 0.000 0.000 0.232 945 R C 1.480 177.849 176.300 0.115 0.000 1.117 945 R CA 1.053 57.258 56.100 0.176 0.000 0.981 945 R CB -0.645 29.772 30.300 0.196 0.000 0.870 945 R HN 0.303 nan 8.270 nan 0.000 0.451 946 M N 1.384 120.938 119.600 -0.077 0.000 2.632 946 M HA -0.029 4.451 4.480 0.000 0.000 0.256 946 M C 0.468 176.578 176.300 -0.317 0.000 1.080 946 M CA 1.194 56.365 55.300 -0.216 0.000 1.084 946 M CB -0.505 31.858 32.600 -0.394 0.000 1.439 946 M HN 0.311 nan 8.290 nan 0.000 0.509 947 H N -1.216 117.971 119.070 0.195 0.000 2.512 947 H HA 0.413 4.969 4.556 0.000 0.000 0.276 947 H C -0.097 175.223 175.328 -0.013 0.000 1.126 947 H CA -0.073 55.980 56.048 0.007 0.000 1.060 947 H CB 0.549 30.189 29.762 -0.203 0.000 1.646 947 H HN 0.250 nan 8.280 nan 0.000 0.571 948 R N 0.533 121.234 120.500 0.335 0.000 2.575 948 R HA 0.549 4.889 4.340 0.000 0.000 0.293 948 R C -0.746 175.953 176.300 0.664 0.000 0.983 948 R CA -0.607 55.759 56.100 0.445 0.000 0.887 948 R CB 1.847 32.397 30.300 0.416 0.000 1.184 948 R HN 0.315 nan 8.270 nan 0.000 0.445 949 G N 2.199 111.489 108.800 0.817 0.000 2.605 949 G HA2 0.634 4.594 3.960 0.000 0.000 0.296 949 G HA3 0.634 4.594 3.960 0.000 0.000 0.296 949 G C -2.061 173.271 174.900 0.719 0.000 1.304 949 G CA -0.432 45.122 45.100 0.756 0.000 0.941 949 G HN 0.409 nan 8.290 nan 0.000 0.475 950 F N 0.078 120.249 119.950 0.370 0.000 2.561 950 F HA 0.739 5.267 4.527 0.000 0.000 0.313 950 F C 0.246 176.205 175.800 0.264 0.000 1.126 950 F CA -0.110 57.998 58.000 0.181 0.000 0.918 950 F CB 2.358 41.415 39.000 0.095 0.000 1.199 950 F HN 0.866 nan 8.300 nan 0.000 0.444 951 G N 1.430 110.156 108.800 -0.124 0.000 2.727 951 G HA2 0.720 4.680 3.960 0.000 0.000 0.289 951 G HA3 0.720 4.680 3.960 0.000 0.000 0.289 951 G C -1.234 173.669 174.900 0.006 0.000 1.418 951 G CA -0.542 44.679 45.100 0.201 0.000 0.818 951 G HN 1.224 nan 8.290 nan 0.000 0.486 952 G N -1.806 107.098 108.800 0.174 0.000 2.355 952 G HA2 0.537 4.497 3.960 0.000 0.000 0.296 952 G HA3 0.537 4.497 3.960 0.000 0.000 0.296 952 G C -2.145 172.901 174.900 0.245 0.000 1.507 952 G CA -0.631 44.576 45.100 0.179 0.000 0.823 952 G HN 1.194 nan 8.290 nan 0.000 0.569 953 F N 1.838 121.815 119.950 0.046 0.000 2.458 953 F HA 0.742 5.269 4.527 0.000 0.000 0.336 953 F C 0.793 176.595 175.800 0.005 0.000 1.114 953 F CA 0.915 58.851 58.000 -0.107 0.000 0.987 953 F CB 1.404 40.060 39.000 -0.572 0.000 1.130 953 F HN 2.134 nan 8.300 nan 0.000 0.458 954 A N 5.749 128.268 122.820 -0.501 0.000 5.167 954 A HA -0.367 3.953 4.320 0.000 0.000 0.301 954 A C 1.618 179.118 177.584 -0.141 0.000 2.015 954 A CA 1.588 53.350 52.037 -0.458 0.000 0.715 954 A CB -1.664 16.750 19.000 -0.976 0.000 1.256 954 A HN 0.788 nan 8.150 nan 0.000 0.360 955 M N 0.171 119.712 119.600 -0.098 0.000 2.279 955 M HA -0.069 4.411 4.480 0.000 0.000 0.264 955 M C 2.087 178.360 176.300 -0.045 0.000 1.062 955 M CA 1.875 57.101 55.300 -0.123 0.000 1.099 955 M CB -0.474 32.060 32.600 -0.109 0.000 1.394 955 M HN 0.927 nan 8.290 nan 0.000 0.426 956 G N -0.574 108.296 108.800 0.118 0.000 2.484 956 G HA2 -0.047 3.913 3.960 0.000 0.000 0.218 956 G HA3 -0.047 3.913 3.960 0.000 0.000 0.218 956 G C 1.433 176.420 174.900 0.146 0.000 1.130 956 G CA 0.749 45.947 45.100 0.162 0.000 0.784 956 G HN 0.560 nan 8.290 nan 0.000 0.543 957 G N 0.900 109.764 108.800 0.106 0.000 2.402 957 G HA2 -0.151 3.809 3.960 0.000 0.000 0.216 957 G HA3 -0.151 3.809 3.960 0.000 0.000 0.216 957 G C 1.654 176.651 174.900 0.161 0.000 1.162 957 G CA 0.732 45.905 45.100 0.122 0.000 0.777 957 G HN 0.318 nan 8.290 nan 0.000 0.539 958 L N 1.345 122.639 121.223 0.118 0.000 2.012 958 L HA -0.110 4.230 4.340 0.000 0.000 0.210 958 L C 2.613 179.603 176.870 0.199 0.000 1.073 958 L CA 2.688 57.601 54.840 0.121 0.000 0.748 958 L CB -1.392 40.451 42.059 -0.360 0.000 0.891 958 L HN 0.229 nan 8.230 nan 0.000 0.431 959 T N -0.075 114.528 114.554 0.082 0.000 2.699 959 T HA -0.192 4.158 4.350 0.000 0.000 0.268 959 T C 1.801 176.566 174.700 0.108 0.000 1.036 959 T CA 2.121 64.295 62.100 0.124 0.000 1.147 959 T CB -0.461 68.499 68.868 0.154 0.000 0.862 959 T HN 0.468 nan 8.240 nan 0.000 0.446 960 T N 0.507 115.143 114.554 0.137 0.000 2.684 960 T HA -0.143 4.207 4.350 0.000 0.000 0.267 960 T C 1.605 176.261 174.700 -0.072 0.000 1.036 960 T CA 1.427 63.573 62.100 0.077 0.000 1.148 960 T CB -0.529 68.414 68.868 0.125 0.000 0.863 960 T HN 0.591 nan 8.240 nan 0.000 0.436 961 W N -0.022 121.274 121.300 -0.007 0.000 2.363 961 W HA -0.037 4.623 4.660 0.000 0.000 0.296 961 W C 2.054 178.292 176.519 -0.467 0.000 1.212 961 W CA 0.176 57.350 57.345 -0.285 0.000 1.260 961 W CB -0.527 28.786 29.460 -0.244 0.000 1.131 961 W HN 0.267 nan 8.180 nan 0.000 0.530 962 Y N -0.397 119.895 120.300 -0.012 0.000 2.293 962 Y HA -0.201 4.349 4.550 0.000 0.000 0.291 962 Y C 2.348 178.057 175.900 -0.319 0.000 1.137 962 Y CA 1.186 59.207 58.100 -0.131 0.000 1.202 962 Y CB -1.002 37.493 38.460 0.058 0.000 0.990 962 Y HN -0.268 nan 8.280 nan 0.000 0.537 963 V N 0.059 119.901 119.914 -0.120 0.000 2.343 963 V HA -0.392 3.728 4.120 0.000 0.000 0.247 963 V C 2.397 178.398 176.094 -0.154 0.000 1.051 963 V CA 2.157 64.340 62.300 -0.195 0.000 1.036 963 V CB -0.605 30.863 31.823 -0.590 0.000 0.654 963 V HN 0.476 nan 8.190 nan 0.000 0.451 964 M N 0.543 119.961 119.600 -0.303 0.000 2.065 964 M HA -0.174 4.306 4.480 0.000 0.000 0.259 964 M C 2.203 178.193 176.300 -0.517 0.000 1.069 964 M CA 2.736 57.612 55.300 -0.707 0.000 1.110 964 M CB -0.179 31.751 32.600 -1.117 0.000 1.328 964 M HN 0.364 nan 8.290 nan 0.000 0.405 965 V N -1.488 118.106 119.914 -0.533 0.000 2.626 965 V HA -0.127 3.993 4.120 0.000 0.000 0.252 965 V C 1.377 177.220 176.094 -0.419 0.000 1.067 965 V CA 1.921 63.919 62.300 -0.504 0.000 1.081 965 V CB -1.079 30.386 31.823 -0.598 0.000 0.686 965 V HN 0.533 nan 8.190 nan 0.000 0.468 966 N N -0.763 117.668 118.700 -0.449 0.000 2.254 966 N HA 0.175 4.915 4.740 0.000 0.000 0.190 966 N C 0.518 175.890 175.510 -0.231 0.000 1.107 966 N CA 0.984 53.780 53.050 -0.423 0.000 0.869 966 N CB 0.752 38.714 38.487 -0.874 0.000 0.983 966 N HN 0.586 nan 8.380 nan 0.000 0.487 967 C N 0.480 119.699 119.300 -0.135 0.000 3.245 967 C HA 0.357 4.817 4.460 0.000 0.000 0.254 967 C C 1.982 177.050 174.990 0.131 0.000 1.931 967 C CA -0.589 58.434 59.018 0.009 0.000 1.726 967 C CB -1.055 26.813 27.740 0.213 0.000 3.348 967 C HN 0.291 nan 8.230 nan 0.000 0.458 968 L N 1.983 123.230 121.223 0.040 0.000 2.187 968 L HA -0.161 4.179 4.340 0.000 0.000 0.213 968 L C 2.530 179.483 176.870 0.139 0.000 1.100 968 L CA 1.936 56.846 54.840 0.116 0.000 0.765 968 L CB -0.213 41.816 42.059 -0.051 0.000 0.904 968 L HN 0.536 nan 8.230 nan 0.000 0.437 969 D N -1.071 119.365 120.400 0.060 0.000 2.218 969 D HA -0.262 4.378 4.640 0.000 0.000 0.204 969 D C 1.651 178.147 176.300 0.327 0.000 0.976 969 D CA 1.599 55.664 54.000 0.107 0.000 0.853 969 D CB -0.279 40.507 40.800 -0.023 0.000 0.939 969 D HN 0.306 nan 8.370 nan 0.000 0.481 970 Y N 0.015 120.392 120.300 0.129 0.000 2.462 970 Y HA 0.355 4.905 4.550 0.000 0.000 0.253 970 Y C 0.612 176.635 175.900 0.206 0.000 1.095 970 Y CA -0.710 57.474 58.100 0.139 0.000 1.283 970 Y CB 0.794 39.312 38.460 0.096 0.000 1.138 970 Y HN -0.192 nan 8.280 nan 0.000 0.522 971 V N -0.432 119.724 119.914 0.404 0.000 2.686 971 V HA 0.634 4.754 4.120 0.000 0.000 0.306 971 V C 0.365 176.576 176.094 0.194 0.000 1.065 971 V CA -0.379 62.106 62.300 0.308 0.000 0.894 971 V CB 1.512 33.531 31.823 0.327 0.000 1.004 971 V HN 0.042 nan 8.190 nan 0.000 0.424 972 A N 3.229 126.097 122.820 0.080 0.000 2.108 972 A HA 0.417 4.737 4.320 0.000 0.000 0.206 972 A C 0.169 177.582 177.584 -0.285 0.000 1.212 972 A CA 0.609 52.661 52.037 0.025 0.000 0.843 972 A CB 0.264 19.294 19.000 0.051 0.000 0.902 972 A HN 0.670 nan 8.150 nan 0.000 0.477 973 Y N -1.020 119.006 120.300 -0.457 0.000 2.364 973 Y HA 0.625 5.175 4.550 0.000 0.000 0.340 973 Y C -0.974 174.460 175.900 -0.777 0.000 0.975 973 Y CA -1.054 56.651 58.100 -0.659 0.000 1.089 973 Y CB 1.380 39.144 38.460 -1.160 0.000 1.192 973 Y HN 0.128 nan 8.280 nan 0.000 0.454 974 F N 3.607 123.662 119.950 0.176 0.000 2.529 974 F HA 0.513 5.040 4.527 0.000 0.000 0.320 974 F C -0.072 176.027 175.800 0.498 0.000 1.118 974 F CA -0.942 57.252 58.000 0.323 0.000 0.915 974 F CB 1.941 41.014 39.000 0.122 0.000 1.161 974 F HN 0.322 nan 8.300 nan 0.000 0.445 975 M N 6.343 126.349 119.600 0.676 0.000 2.488 975 M HA 0.341 4.821 4.480 0.000 0.000 0.204 975 M C -2.880 173.629 176.300 0.349 0.000 0.969 975 M CA -1.809 53.846 55.300 0.591 0.000 0.720 975 M CB 0.907 33.873 32.600 0.610 0.000 1.427 975 M HN 0.128 nan 8.290 nan 0.000 0.427 976 P HA 0.254 nan 4.420 nan 0.000 0.282 976 P C -1.348 176.086 177.300 0.223 0.000 1.262 976 P CA -0.006 63.075 63.100 -0.031 0.000 0.773 976 P CB 0.710 32.011 31.700 -0.664 0.000 0.879 977 L N 2.625 124.014 121.223 0.277 0.000 2.319 977 L HA 0.276 4.616 4.340 0.000 0.000 0.281 977 L C 0.519 177.633 176.870 0.407 0.000 1.005 977 L CA -0.654 54.412 54.840 0.377 0.000 0.828 977 L CB 1.118 43.397 42.059 0.365 0.000 1.227 977 L HN 0.347 nan 8.230 nan 0.000 0.415 978 S N 1.799 117.765 115.700 0.444 0.000 3.559 978 S HA -0.133 4.337 4.470 0.000 0.000 0.369 978 S C 0.220 175.023 174.600 0.338 0.000 0.987 978 S CA 0.707 59.169 58.200 0.437 0.000 1.187 978 S CB -1.036 62.477 63.200 0.520 0.000 0.914 978 S HN 1.088 nan 8.310 nan 0.000 0.480 979 G N 0.643 109.662 108.800 0.366 0.000 2.755 979 G HA2 0.558 4.518 3.960 0.000 0.000 0.297 979 G HA3 0.558 4.518 3.960 0.000 0.000 0.297 979 G C -1.279 173.939 174.900 0.529 0.000 1.441 979 G CA -0.395 44.915 45.100 0.351 0.000 0.964 979 G HN 0.273 nan 8.290 nan 0.000 0.540 980 D N -0.525 120.123 120.400 0.413 0.000 2.440 980 D HA 0.365 5.005 4.640 0.000 0.000 0.258 980 D C -1.020 175.353 176.300 0.122 0.000 1.092 980 D CA -0.862 53.283 54.000 0.241 0.000 1.016 980 D CB 1.853 42.756 40.800 0.171 0.000 1.141 980 D HN 0.203 nan 8.370 nan 0.000 0.552 981 Y N 0.665 120.662 120.300 -0.505 0.000 2.504 981 Y HA 0.261 4.811 4.550 0.000 0.000 0.351 981 Y C -0.935 175.048 175.900 0.138 0.000 0.988 981 Y CA -1.738 56.164 58.100 -0.330 0.000 1.239 981 Y CB 0.272 38.293 38.460 -0.731 0.000 1.128 981 Y HN 0.255 nan 8.280 nan 0.000 0.525 982 W N 8.150 129.463 121.300 0.021 0.000 1.864 982 W HA 0.229 4.889 4.660 0.000 0.000 0.425 982 W C -1.092 175.348 176.519 -0.132 0.000 0.791 982 W CA -1.065 56.248 57.345 -0.054 0.000 1.650 982 W CB -1.158 28.349 29.460 0.079 0.000 1.791 982 W HN 0.542 nan 8.180 nan 0.000 0.266 983 Y N 1.455 121.461 120.300 -0.491 0.000 2.412 983 Y HA 0.522 5.072 4.550 0.000 0.000 0.339 983 Y C 0.088 175.707 175.900 -0.468 0.000 1.151 983 Y CA -0.297 57.464 58.100 -0.565 0.000 1.355 983 Y CB 0.741 38.562 38.460 -1.065 0.000 1.120 983 Y HN 0.403 nan 8.280 nan 0.000 0.529 984 G N 3.210 111.703 108.800 -0.511 0.000 2.316 984 G HA2 -0.091 3.869 3.960 0.000 0.000 0.468 984 G HA3 -0.091 3.869 3.960 0.000 0.000 0.468 984 G C -0.698 174.039 174.900 -0.271 0.000 1.523 984 G CA -0.842 44.011 45.100 -0.411 0.000 0.972 984 G HN 0.360 nan 8.290 nan 0.000 0.667 985 N N -0.544 118.019 118.700 -0.227 0.000 2.336 985 N HA 0.171 4.911 4.740 0.000 0.000 0.189 985 N C 0.900 176.322 175.510 -0.147 0.000 1.113 985 N CA 1.000 53.945 53.050 -0.176 0.000 0.858 985 N CB 0.623 39.017 38.487 -0.154 0.000 0.970 985 N HN 1.073 nan 8.380 nan 0.000 0.471 986 S N -1.485 114.128 115.700 -0.145 0.000 2.607 986 S HA 0.501 4.972 4.470 0.000 0.000 0.273 986 S C -2.534 171.993 174.600 -0.121 0.000 1.148 986 S CA -1.099 57.030 58.200 -0.119 0.000 0.833 986 S CB 2.557 65.698 63.200 -0.098 0.000 1.130 986 S HN -0.317 nan 8.310 nan 0.000 0.470 987 P HA -0.041 nan 4.420 nan 0.000 0.218 987 P C 1.110 178.351 177.300 -0.098 0.000 1.149 987 P CA 1.260 64.294 63.100 -0.111 0.000 0.817 987 P CB -0.001 31.638 31.700 -0.102 0.000 0.785 988 Q N -0.427 119.324 119.800 -0.081 0.000 2.119 988 Q HA -0.144 4.196 4.340 0.000 0.000 0.201 988 Q C 1.853 177.810 176.000 -0.071 0.000 0.972 988 Q CA 1.413 57.176 55.803 -0.066 0.000 0.847 988 Q CB -1.023 27.682 28.738 -0.055 0.000 0.903 988 Q HN 0.288 nan 8.270 nan 0.000 0.433 989 D N 0.390 120.736 120.400 -0.090 0.000 2.117 989 D HA -0.138 4.502 4.640 0.000 0.000 0.197 989 D C 1.550 177.809 176.300 -0.068 0.000 0.987 989 D CA 1.102 55.044 54.000 -0.098 0.000 0.829 989 D CB -0.017 40.688 40.800 -0.159 0.000 0.961 989 D HN 0.274 nan 8.370 nan 0.000 0.460 990 K N 0.795 121.141 120.400 -0.089 0.000 2.002 990 K HA -0.048 4.272 4.320 0.000 0.000 0.209 990 K C 2.229 178.839 176.600 0.017 0.000 1.048 990 K CA 1.181 57.450 56.287 -0.030 0.000 0.930 990 K CB -0.134 32.303 32.500 -0.105 0.000 0.714 990 K HN 0.008 nan 8.250 nan 0.000 0.438 991 A N 2.035 124.818 122.820 -0.062 0.000 1.908 991 A HA -0.200 4.120 4.320 0.000 0.000 0.218 991 A C 1.810 179.347 177.584 -0.078 0.000 1.181 991 A CA 1.754 53.746 52.037 -0.075 0.000 0.627 991 A CB -0.501 18.460 19.000 -0.064 0.000 0.818 991 A HN 0.233 nan 8.150 nan 0.000 0.445 992 N N -0.209 118.454 118.700 -0.062 0.000 2.188 992 N HA -0.102 4.638 4.740 0.000 0.000 0.184 992 N C 2.008 177.475 175.510 -0.071 0.000 1.018 992 N CA 1.409 54.413 53.050 -0.077 0.000 0.858 992 N CB -0.457 38.000 38.487 -0.050 0.000 0.989 992 N HN 0.499 nan 8.380 nan 0.000 0.426 993 S N 0.705 116.410 115.700 0.010 0.000 2.368 993 S HA -0.001 4.469 4.470 0.000 0.000 0.225 993 S C 1.974 176.516 174.600 -0.097 0.000 1.030 993 S CA 0.660 58.886 58.200 0.043 0.000 0.999 993 S CB -0.222 63.141 63.200 0.271 0.000 0.844 993 S HN 0.227 nan 8.310 nan 0.000 0.459 994 I N 1.658 122.154 120.570 -0.123 0.000 2.226 994 I HA -0.151 4.019 4.170 0.000 0.000 0.245 994 I C 2.862 178.778 176.117 -0.335 0.000 1.100 994 I CA 1.145 62.296 61.300 -0.249 0.000 1.374 994 I CB -0.554 37.327 38.000 -0.198 0.000 1.057 994 I HN 0.407 nan 8.210 nan 0.000 0.413 995 A N 0.302 122.891 122.820 -0.384 0.000 1.902 995 A HA -0.256 4.064 4.320 0.000 0.000 0.217 995 A C 2.227 179.547 177.584 -0.440 0.000 1.181 995 A CA 1.989 53.594 52.037 -0.720 0.000 0.623 995 A CB -0.502 18.014 19.000 -0.806 0.000 0.818 995 A HN 0.382 nan 8.150 nan 0.000 0.443 996 E N 0.344 120.389 120.200 -0.258 0.000 2.106 996 E HA -0.023 4.327 4.350 0.000 0.000 0.192 996 E C 2.004 178.499 176.600 -0.175 0.000 0.984 996 E CA 1.413 57.716 56.400 -0.162 0.000 0.806 996 E CB -0.519 29.119 29.700 -0.104 0.000 0.750 996 E HN 0.453 nan 8.360 nan 0.000 0.458 997 A N 0.558 123.242 122.820 -0.226 0.000 1.902 997 A HA -0.155 4.165 4.320 0.000 0.000 0.217 997 A C 2.369 179.798 177.584 -0.259 0.000 1.181 997 A CA 1.588 53.477 52.037 -0.246 0.000 0.623 997 A CB -0.746 18.069 19.000 -0.309 0.000 0.818 997 A HN 0.343 nan 8.150 nan 0.000 0.443 998 I N 0.082 120.452 120.570 -0.334 0.000 2.163 998 I HA -0.325 3.845 4.170 0.000 0.000 0.243 998 I C 2.299 178.320 176.117 -0.159 0.000 1.085 998 I CA 1.765 62.855 61.300 -0.349 0.000 1.347 998 I CB -0.638 37.058 38.000 -0.507 0.000 1.044 998 I HN 0.457 nan 8.210 nan 0.000 0.408 999 N N 0.508 119.150 118.700 -0.096 0.000 2.043 999 N HA -0.201 4.540 4.740 0.000 0.000 0.193 999 N C 1.960 177.436 175.510 -0.057 0.000 1.037 999 N CA 1.135 54.165 53.050 -0.034 0.000 0.851 999 N CB -0.158 38.324 38.487 -0.009 0.000 1.027 999 N HN 0.291 nan 8.380 nan 0.000 0.422 1000 R N 0.643 121.094 120.500 -0.081 0.000 2.105 1000 R HA -0.093 4.248 4.340 0.000 0.000 0.239 1000 R C 2.563 178.823 176.300 -0.068 0.000 1.135 1000 R CA 1.536 57.593 56.100 -0.072 0.000 0.967 1000 R CB -0.358 29.890 30.300 -0.087 0.000 0.861 1000 R HN 0.348 nan 8.270 nan 0.000 0.442 1001 S N -0.619 115.029 115.700 -0.087 0.000 2.423 1001 S HA -0.043 4.427 4.470 0.000 0.000 0.231 1001 S C 1.696 176.277 174.600 -0.031 0.000 1.014 1001 S CA 0.994 59.155 58.200 -0.065 0.000 0.965 1001 S CB -0.066 63.082 63.200 -0.087 0.000 0.785 1001 S HN 0.547 nan 8.310 nan 0.000 0.495 1002 G N 0.774 109.555 108.800 -0.031 0.000 2.184 1002 G HA2 -0.260 3.700 3.960 0.000 0.000 0.264 1002 G HA3 -0.260 3.700 3.960 0.000 0.000 0.264 1002 G C 0.043 174.946 174.900 0.004 0.000 0.975 1002 G CA 0.484 45.577 45.100 -0.013 0.000 0.642 1002 G HN 0.586 nan 8.290 nan 0.000 0.536 1003 L N 1.576 122.812 121.223 0.021 0.000 2.467 1003 L HA 0.460 4.800 4.340 0.000 0.000 0.270 1003 L C 1.579 178.496 176.870 0.079 0.000 1.205 1003 L CA 0.208 55.089 54.840 0.068 0.000 0.828 1003 L CB 0.904 43.052 42.059 0.148 0.000 1.101 1003 L HN 0.457 nan 8.230 nan 0.000 0.479 1004 S N 1.289 117.001 115.700 0.019 0.000 2.624 1004 S HA 0.133 4.603 4.470 0.000 0.000 0.263 1004 S C 0.819 175.300 174.600 -0.197 0.000 1.287 1004 S CA -0.570 57.595 58.200 -0.057 0.000 0.990 1004 S CB 0.994 64.147 63.200 -0.079 0.000 0.950 1004 S HN 0.754 nan 8.310 nan 0.000 0.561 1005 K N 0.186 120.403 120.400 -0.306 0.000 2.515 1005 K HA 0.028 4.348 4.320 0.000 0.000 0.196 1005 K C 0.807 176.957 176.600 -0.750 0.000 1.038 1005 K CA 0.373 56.275 56.287 -0.641 0.000 0.967 1005 K CB -0.069 32.213 32.500 -0.363 0.000 0.780 1005 K HN 0.356 nan 8.250 nan 0.000 0.483 1006 R N 1.165 121.388 120.500 -0.462 0.000 2.334 1006 R HA 0.121 4.461 4.340 0.000 0.000 0.220 1006 R C 0.176 176.297 176.300 -0.298 0.000 0.917 1006 R CA 0.342 56.256 56.100 -0.310 0.000 1.073 1006 R CB 0.260 30.515 30.300 -0.075 0.000 1.056 1006 R HN 0.485 nan 8.270 nan 0.000 0.506 1007 E N -0.470 119.423 120.200 -0.512 0.000 2.601 1007 E HA 0.098 4.448 4.350 0.000 0.000 0.219 1007 E C -0.868 175.581 176.600 -0.251 0.000 0.964 1007 E CA -0.107 56.163 56.400 -0.216 0.000 1.050 1007 E CB 0.719 30.394 29.700 -0.042 0.000 1.068 1007 E HN 0.200 nan 8.360 nan 0.000 0.496 1008 Y N -1.994 117.913 120.300 -0.656 0.000 2.571 1008 Y HA 0.670 5.220 4.550 0.000 0.000 0.341 1008 Y C -1.279 173.991 175.900 -1.050 0.000 1.076 1008 Y CA -1.787 56.010 58.100 -0.506 0.000 1.029 1008 Y CB 0.900 39.266 38.460 -0.157 0.000 1.308 1008 Y HN -0.269 nan 8.280 nan 0.000 0.461 1009 F N 1.234 121.085 119.950 -0.165 0.000 2.588 1009 F HA 0.657 5.184 4.527 0.000 0.000 0.314 1009 F C -1.199 174.636 175.800 0.058 0.000 1.134 1009 F CA -1.161 56.613 58.000 -0.376 0.000 0.961 1009 F CB 2.500 40.902 39.000 -0.997 0.000 1.239 1009 F HN 0.432 nan 8.300 nan 0.000 0.448 1010 V N 3.627 123.765 119.914 0.374 0.000 2.443 1010 V HA 0.364 4.484 4.120 0.000 0.000 0.293 1010 V C -1.320 175.241 176.094 0.778 0.000 1.021 1010 V CA -0.680 61.956 62.300 0.559 0.000 0.848 1010 V CB 1.839 33.906 31.823 0.408 0.000 0.998 1010 V HN 0.558 nan 8.190 nan 0.000 0.424 1011 F N 5.140 125.517 119.950 0.712 0.000 2.359 1011 F HA 0.795 5.322 4.527 0.000 0.000 0.370 1011 F C 0.436 176.530 175.800 0.490 0.000 1.077 1011 F CA -0.986 57.431 58.000 0.696 0.000 1.136 1011 F CB 0.768 40.254 39.000 0.811 0.000 1.387 1011 F HN 0.566 nan 8.300 nan 0.000 0.468 1012 A N 3.730 126.947 122.820 0.662 0.000 2.293 1012 A HA 0.939 5.259 4.320 0.000 0.000 0.302 1012 A C -0.756 177.207 177.584 0.633 0.000 1.119 1012 A CA 0.134 52.517 52.037 0.577 0.000 0.823 1012 A CB 0.673 19.969 19.000 0.494 0.000 1.097 1012 A HN 1.169 nan 8.150 nan 0.000 0.491 1013 A N 0.187 123.320 122.820 0.521 0.000 2.594 1013 A HA 0.861 5.181 4.320 0.000 0.000 0.295 1013 A C -0.402 177.296 177.584 0.191 0.000 1.071 1013 A CA 0.179 52.355 52.037 0.231 0.000 0.685 1013 A CB 1.477 20.516 19.000 0.066 0.000 1.285 1013 A HN 1.695 nan 8.150 nan 0.000 0.405 1014 T N -0.916 113.553 114.554 -0.142 0.000 2.661 1014 T HA 0.649 4.999 4.350 0.000 0.000 0.305 1014 T C -0.158 174.408 174.700 -0.224 0.000 1.441 1014 T CA 0.239 62.362 62.100 0.038 0.000 0.999 1014 T CB 1.230 70.310 68.868 0.353 0.000 1.650 1014 T HN 1.860 nan 8.240 nan 0.000 0.489 1015 G N 0.622 109.461 108.800 0.064 0.000 2.389 1015 G HA2 0.467 4.427 3.960 0.000 0.000 0.317 1015 G HA3 0.467 4.427 3.960 0.000 0.000 0.317 1015 G C 1.167 176.006 174.900 -0.101 0.000 1.137 1015 G CA 0.273 45.341 45.100 -0.054 0.000 0.870 1015 G HN 0.971 nan 8.290 nan 0.000 0.496 1016 S N 0.134 115.697 115.700 -0.228 0.000 2.474 1016 S HA -0.029 4.442 4.470 0.000 0.000 0.235 1016 S C 0.955 175.401 174.600 -0.258 0.000 0.997 1016 S CA 0.996 58.998 58.200 -0.329 0.000 0.949 1016 S CB 0.123 63.138 63.200 -0.308 0.000 0.766 1016 S HN 0.506 nan 8.310 nan 0.000 0.517 1017 E N 1.299 121.415 120.200 -0.140 0.000 2.558 1017 E HA 0.229 4.579 4.350 0.000 0.000 0.205 1017 E C -0.754 175.871 176.600 0.042 0.000 1.006 1017 E CA -0.094 56.269 56.400 -0.061 0.000 0.961 1017 E CB 0.145 29.811 29.700 -0.057 0.000 1.044 1017 E HN 0.525 nan 8.360 nan 0.000 0.465 1018 D N 1.326 121.787 120.400 0.102 0.000 2.280 1018 D HA 0.075 4.715 4.640 0.000 0.000 0.243 1018 D C 1.746 178.191 176.300 0.242 0.000 1.129 1018 D CA -0.383 53.765 54.000 0.247 0.000 0.848 1018 D CB 1.046 42.047 40.800 0.334 0.000 1.107 1018 D HN 0.035 nan 8.370 nan 0.000 0.471 1019 I N 1.725 122.403 120.570 0.180 0.000 2.300 1019 I HA -0.270 3.900 4.170 0.000 0.000 0.252 1019 I C 1.807 178.028 176.117 0.174 0.000 1.119 1019 I CA 1.364 62.735 61.300 0.119 0.000 1.384 1019 I CB -0.425 37.575 38.000 0.000 0.000 1.062 1019 I HN 0.274 nan 8.210 nan 0.000 0.426 1020 A N 0.420 123.387 122.820 0.246 0.000 2.121 1020 A HA -0.199 4.121 4.320 0.000 0.000 0.218 1020 A C 2.248 180.014 177.584 0.304 0.000 1.154 1020 A CA 1.179 53.384 52.037 0.279 0.000 0.679 1020 A CB -1.085 18.137 19.000 0.369 0.000 0.795 1020 A HN 0.684 nan 8.150 nan 0.000 0.458 1021 Y N 0.880 121.309 120.300 0.215 0.000 2.193 1021 Y HA -0.232 4.318 4.550 0.000 0.000 0.285 1021 Y C 2.502 178.498 175.900 0.160 0.000 1.166 1021 Y CA 1.296 59.527 58.100 0.219 0.000 1.181 1021 Y CB -0.440 38.114 38.460 0.158 0.000 0.976 1021 Y HN 0.335 nan 8.280 nan 0.000 0.520 1022 A N 0.502 123.472 122.820 0.250 0.000 1.940 1022 A HA -0.241 4.079 4.320 0.000 0.000 0.219 1022 A C 1.988 179.577 177.584 0.009 0.000 1.176 1022 A CA 2.126 54.240 52.037 0.128 0.000 0.631 1022 A CB -0.611 18.462 19.000 0.122 0.000 0.814 1022 A HN 0.673 nan 8.150 nan 0.000 0.446 1023 N N -1.262 117.457 118.700 0.033 0.000 2.415 1023 N HA 0.100 4.840 4.740 0.000 0.000 0.174 1023 N C 1.729 177.218 175.510 -0.034 0.000 1.048 1023 N CA 0.877 53.930 53.050 0.006 0.000 0.895 1023 N CB -0.233 38.297 38.487 0.071 0.000 1.036 1023 N HN 0.484 nan 8.380 nan 0.000 0.449 1024 M N 0.848 120.438 119.600 -0.016 0.000 2.132 1024 M HA -0.098 4.382 4.480 0.000 0.000 0.263 1024 M C 1.878 177.994 176.300 -0.308 0.000 1.065 1024 M CA 1.259 56.499 55.300 -0.099 0.000 1.122 1024 M CB -0.349 32.273 32.600 0.036 0.000 1.365 1024 M HN 0.031 nan 8.290 nan 0.000 0.411 1025 N N 0.311 118.782 118.700 -0.381 0.000 2.069 1025 N HA -0.114 4.626 4.740 0.000 0.000 0.191 1025 N C -1.078 174.271 175.510 -0.269 0.000 1.031 1025 N CA 1.664 54.462 53.050 -0.421 0.000 0.852 1025 N CB -0.910 37.146 38.487 -0.719 0.000 1.018 1025 N HN 0.069 nan 8.380 nan 0.000 0.423 1026 P HA -0.157 nan 4.420 nan 0.000 0.217 1026 P C 1.112 178.321 177.300 -0.151 0.000 1.150 1026 P CA 1.162 64.176 63.100 -0.143 0.000 0.832 1026 P CB -0.078 31.555 31.700 -0.112 0.000 0.787 1027 Q N -0.501 119.187 119.800 -0.188 0.000 2.084 1027 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 1027 Q C 1.919 177.806 176.000 -0.189 0.000 0.978 1027 Q CA 1.356 57.034 55.803 -0.208 0.000 0.844 1027 Q CB -0.370 28.197 28.738 -0.285 0.000 0.898 1027 Q HN 0.076 nan 8.270 nan 0.000 0.426 1028 I N 1.426 121.857 120.570 -0.232 0.000 2.226 1028 I HA -0.237 3.933 4.170 0.000 0.000 0.245 1028 I C 2.227 178.321 176.117 -0.038 0.000 1.100 1028 I CA 1.349 62.568 61.300 -0.136 0.000 1.374 1028 I CB -1.194 36.495 38.000 -0.518 0.000 1.057 1028 I HN 0.306 nan 8.210 nan 0.000 0.413 1029 E N 0.876 121.012 120.200 -0.106 0.000 2.110 1029 E HA -0.139 4.211 4.350 0.000 0.000 0.193 1029 E C 2.318 178.905 176.600 -0.021 0.000 0.988 1029 E CA 1.386 57.746 56.400 -0.067 0.000 0.804 1029 E CB -0.191 29.462 29.700 -0.077 0.000 0.745 1029 E HN 0.459 nan 8.360 nan 0.000 0.458 1030 A N 0.837 123.632 122.820 -0.040 0.000 1.933 1030 A HA -0.141 4.179 4.320 0.000 0.000 0.218 1030 A C 2.264 179.856 177.584 0.012 0.000 1.175 1030 A CA 1.460 53.482 52.037 -0.025 0.000 0.628 1030 A CB -0.461 18.505 19.000 -0.058 0.000 0.814 1030 A HN 0.167 nan 8.150 nan 0.000 0.444 1031 M N -0.789 118.814 119.600 0.006 0.000 2.175 1031 M HA -0.125 4.355 4.480 0.000 0.000 0.264 1031 M C 2.010 178.428 176.300 0.198 0.000 1.063 1031 M CA 1.448 56.751 55.300 0.005 0.000 1.119 1031 M CB -0.261 32.151 32.600 -0.314 0.000 1.377 1031 M HN 0.293 nan 8.290 nan 0.000 0.415 1032 K N 0.289 120.860 120.400 0.285 0.000 2.209 1032 K HA -0.073 4.247 4.320 0.000 0.000 0.204 1032 K C 1.881 178.614 176.600 0.222 0.000 1.048 1032 K CA 1.297 57.783 56.287 0.330 0.000 0.940 1032 K CB -0.176 32.394 32.500 0.116 0.000 0.729 1032 K HN 0.300 nan 8.250 nan 0.000 0.451 1033 A N 1.005 123.913 122.820 0.145 0.000 2.167 1033 A HA 0.053 4.373 4.320 0.000 0.000 0.214 1033 A C 0.849 178.515 177.584 0.136 0.000 1.151 1033 A CA 0.263 52.366 52.037 0.110 0.000 0.735 1033 A CB -0.223 18.813 19.000 0.061 0.000 0.802 1033 A HN 0.097 nan 8.150 nan 0.000 0.467 1034 L N 0.345 121.686 121.223 0.195 0.000 2.417 1034 L HA 0.167 4.507 4.340 0.000 0.000 0.268 1034 L C -1.015 175.991 176.870 0.226 0.000 1.158 1034 L CA -1.608 53.373 54.840 0.234 0.000 0.819 1034 L CB 0.552 42.785 42.059 0.290 0.000 1.112 1034 L HN 0.101 nan 8.230 nan 0.000 0.458 1035 P HA -0.134 nan 4.420 nan 0.000 0.226 1035 P C 0.867 178.111 177.300 -0.094 0.000 1.153 1035 P CA 1.308 64.408 63.100 0.000 0.000 0.777 1035 P CB 0.048 31.681 31.700 -0.112 0.000 0.794 1036 H N -1.362 117.627 119.070 -0.134 0.000 2.521 1036 H HA 0.096 4.652 4.556 0.000 0.000 0.286 1036 H C 0.234 175.246 175.328 -0.526 0.000 1.034 1036 H CA 0.696 56.534 56.048 -0.350 0.000 1.278 1036 H CB -0.626 28.796 29.762 -0.567 0.000 1.386 1036 H HN 0.156 nan 8.280 nan 0.000 0.567 1037 F N 0.463 120.501 119.950 0.147 0.000 2.507 1037 F HA 0.301 4.828 4.527 0.000 0.000 0.325 1037 F C -0.587 175.331 175.800 0.197 0.000 1.116 1037 F CA -1.371 56.708 58.000 0.132 0.000 0.930 1037 F CB 1.638 40.665 39.000 0.046 0.000 1.146 1037 F HN -0.161 nan 8.300 nan 0.000 0.447 1038 D N 2.384 123.007 120.400 0.373 0.000 2.441 1038 D HA 0.099 4.739 4.640 0.000 0.000 0.231 1038 D C -1.068 175.472 176.300 0.401 0.000 1.073 1038 D CA -0.262 53.922 54.000 0.307 0.000 0.850 1038 D CB 0.870 41.766 40.800 0.160 0.000 1.062 1038 D HN 0.386 nan 8.370 nan 0.000 0.524 1039 Y N 2.504 122.993 120.300 0.314 0.000 2.436 1039 Y HA 0.381 4.931 4.550 0.000 0.000 0.343 1039 Y C 0.157 176.193 175.900 0.227 0.000 1.008 1039 Y CA 0.529 58.795 58.100 0.276 0.000 1.241 1039 Y CB 0.626 39.189 38.460 0.172 0.000 1.153 1039 Y HN 0.277 nan 8.280 nan 0.000 0.521 1040 T N 2.365 116.819 114.554 -0.167 0.000 3.121 1040 T HA 0.107 4.457 4.350 0.000 0.000 0.377 1040 T C 0.290 174.873 174.700 -0.195 0.000 1.820 1040 T CA -0.148 61.889 62.100 -0.105 0.000 1.098 1040 T CB -0.174 68.718 68.868 0.039 0.000 1.681 1040 T HN 0.569 nan 8.240 nan 0.000 0.492 1041 S N 1.562 116.904 115.700 -0.597 0.000 2.561 1041 S HA 0.111 4.581 4.470 0.000 0.000 0.225 1041 S C 0.563 174.911 174.600 -0.419 0.000 0.977 1041 S CA 0.374 58.062 58.200 -0.853 0.000 0.926 1041 S CB -0.106 62.201 63.200 -1.489 0.000 0.769 1041 S HN 0.703 nan 8.310 nan 0.000 0.533 1042 D N 1.353 121.638 120.400 -0.192 0.000 2.435 1042 D HA 0.135 4.776 4.640 0.000 0.000 0.230 1042 D C -0.246 175.927 176.300 -0.212 0.000 1.215 1042 D CA -0.757 53.106 54.000 -0.228 0.000 0.947 1042 D CB -0.308 40.430 40.800 -0.103 0.000 1.048 1042 D HN 0.110 nan 8.370 nan 0.000 0.512 1043 F N 1.232 120.832 119.950 -0.584 0.000 2.802 1043 F HA -0.052 4.475 4.527 0.000 0.000 0.300 1043 F C 2.498 178.163 175.800 -0.226 0.000 1.168 1043 F CA 0.170 58.038 58.000 -0.219 0.000 1.433 1043 F CB -0.977 38.044 39.000 0.034 0.000 1.115 1043 F HN 0.347 nan 8.300 nan 0.000 0.582 1044 S N -1.143 114.347 115.700 -0.351 0.000 2.522 1044 S HA -0.021 4.449 4.470 0.000 0.000 0.227 1044 S C 1.592 176.223 174.600 0.053 0.000 0.986 1044 S CA 0.422 58.621 58.200 -0.001 0.000 0.929 1044 S CB -0.045 63.206 63.200 0.085 0.000 0.769 1044 S HN 0.395 nan 8.310 nan 0.000 0.529 1045 K N 0.132 120.559 120.400 0.044 0.000 2.362 1045 K HA 0.378 4.699 4.320 0.000 0.000 0.203 1045 K C 1.139 177.801 176.600 0.103 0.000 1.198 1045 K CA 0.528 56.856 56.287 0.069 0.000 0.908 1045 K CB 0.463 32.993 32.500 0.050 0.000 1.236 1045 K HN 0.367 nan 8.250 nan 0.000 0.487 1046 G N 0.979 109.881 108.800 0.170 0.000 3.135 1046 G HA2 0.202 4.162 3.960 0.000 0.000 0.278 1046 G HA3 0.202 4.162 3.960 0.000 0.000 0.278 1046 G C -0.781 174.283 174.900 0.273 0.000 1.302 1046 G CA -0.346 44.865 45.100 0.185 0.000 0.880 1046 G HN 0.214 nan 8.290 nan 0.000 0.574 1047 N N -1.936 116.904 118.700 0.233 0.000 2.073 1047 N HA 0.225 4.965 4.740 0.000 0.000 0.227 1047 N C -1.012 174.647 175.510 0.247 0.000 1.367 1047 N CA -0.244 52.791 53.050 -0.024 0.000 0.775 1047 N CB 0.676 38.853 38.487 -0.515 0.000 1.234 1047 N HN 0.347 nan 8.380 nan 0.000 0.512 1048 F N 1.205 121.328 119.950 0.288 0.000 2.605 1048 F HA 0.650 5.177 4.527 0.000 0.000 0.320 1048 F C -2.160 173.678 175.800 0.063 0.000 1.159 1048 F CA -1.381 56.762 58.000 0.238 0.000 0.999 1048 F CB 1.131 40.272 39.000 0.235 0.000 1.258 1048 F HN -0.004 nan 8.300 nan 0.000 0.464 1049 Y N 6.093 126.206 120.300 -0.312 0.000 2.581 1049 Y HA 0.615 5.165 4.550 0.000 0.000 0.337 1049 Y C -2.290 173.375 175.900 -0.391 0.000 1.108 1049 Y CA -1.713 55.915 58.100 -0.787 0.000 1.033 1049 Y CB 1.724 39.649 38.460 -0.890 0.000 1.318 1049 Y HN 0.458 nan 8.280 nan 0.000 0.459 1050 F N 7.071 126.463 119.950 -0.931 0.000 2.610 1050 F HA 0.480 5.007 4.527 0.000 0.000 0.355 1050 F C -1.948 173.475 175.800 -0.627 0.000 1.140 1050 F CA -1.382 56.312 58.000 -0.509 0.000 1.037 1050 F CB 0.756 39.590 39.000 -0.277 0.000 1.287 1050 F HN 0.475 nan 8.300 nan 0.000 0.457 1051 L N 6.994 127.958 121.223 -0.431 0.000 2.281 1051 L HA 0.664 5.004 4.340 0.000 0.000 0.285 1051 L C -1.300 175.234 176.870 -0.560 0.000 1.074 1051 L CA -0.347 54.289 54.840 -0.340 0.000 0.817 1051 L CB 0.869 43.009 42.059 0.135 0.000 1.168 1051 L HN 0.387 nan 8.230 nan 0.000 0.434 1052 V N 5.695 125.287 119.914 -0.536 0.000 2.350 1052 V HA 0.502 4.622 4.120 0.000 0.000 0.285 1052 V C 0.363 176.239 176.094 -0.364 0.000 1.014 1052 V CA -0.577 61.410 62.300 -0.521 0.000 0.831 1052 V CB 1.275 32.812 31.823 -0.477 0.000 1.000 1052 V HN 0.887 nan 8.190 nan 0.000 0.433 1053 A N 7.738 130.277 122.820 -0.468 0.000 2.347 1053 A HA 0.697 5.017 4.320 0.000 0.000 0.287 1053 A C -2.516 174.837 177.584 -0.385 0.000 1.199 1053 A CA -1.423 50.276 52.037 -0.565 0.000 0.851 1053 A CB 0.104 18.462 19.000 -1.069 0.000 1.118 1053 A HN 0.601 nan 8.150 nan 0.000 0.525 1054 P HA 0.278 nan 4.420 nan 0.000 0.267 1054 P C 1.109 178.311 177.300 -0.164 0.000 1.209 1054 P CA 1.653 64.663 63.100 -0.149 0.000 0.763 1054 P CB 0.895 32.567 31.700 -0.047 0.000 0.816 1055 G N 2.352 111.045 108.800 -0.178 0.000 2.205 1055 G HA2 -0.222 3.738 3.960 0.000 0.000 0.261 1055 G HA3 -0.222 3.738 3.960 0.000 0.000 0.261 1055 G C 0.439 175.160 174.900 -0.298 0.000 0.980 1055 G CA 0.044 45.043 45.100 -0.168 0.000 0.632 1055 G HN 0.846 nan 8.290 nan 0.000 0.533 1056 A N 0.569 123.108 122.820 -0.468 0.000 2.388 1056 A HA 0.753 5.073 4.320 0.000 0.000 0.257 1056 A C 0.859 178.236 177.584 -0.344 0.000 1.095 1056 A CA 1.184 52.698 52.037 -0.871 0.000 0.791 1056 A CB 0.413 18.945 19.000 -0.781 0.000 1.029 1056 A HN 1.655 nan 8.150 nan 0.000 0.489 1057 T N -0.860 113.594 114.554 -0.166 0.000 2.922 1057 T HA 0.422 4.772 4.350 0.000 0.000 0.281 1057 T C -0.003 174.942 174.700 0.409 0.000 1.005 1057 T CA -0.354 61.869 62.100 0.206 0.000 0.982 1057 T CB 0.553 69.588 68.868 0.278 0.000 1.158 1057 T HN 0.641 nan 8.240 nan 0.000 0.566 1058 H N 0.173 119.440 119.070 0.327 0.000 3.216 1058 H HA 0.407 4.963 4.556 0.000 0.000 0.263 1058 H C -1.456 174.169 175.328 0.497 0.000 1.601 1058 H CA -0.083 56.207 56.048 0.403 0.000 1.509 1058 H CB -0.439 29.518 29.762 0.325 0.000 1.759 1058 H HN 0.566 nan 8.280 nan 0.000 0.533 1059 W N 4.839 126.180 121.300 0.068 0.000 3.573 1059 W HA 0.148 4.808 4.660 0.000 0.000 0.306 1059 W C -0.958 175.388 176.519 -0.288 0.000 1.227 1059 W CA -1.905 55.437 57.345 -0.005 0.000 1.212 1059 W CB 0.072 29.612 29.460 0.133 0.000 1.331 1059 W HN 0.516 nan 8.180 nan 0.000 0.524 1060 W N 3.026 123.927 121.300 -0.665 0.000 2.341 1060 W HA -0.064 4.596 4.660 0.000 0.000 0.283 1060 W C 2.257 178.078 176.519 -1.164 0.000 1.215 1060 W CA 1.985 58.795 57.345 -0.892 0.000 1.211 1060 W CB -0.263 28.858 29.460 -0.565 0.000 1.131 1060 W HN 0.708 nan 8.180 nan 0.000 0.552 1061 G N -0.999 106.630 108.800 -1.953 0.000 2.450 1061 G HA2 -0.300 3.660 3.960 0.000 0.000 0.220 1061 G HA3 -0.300 3.660 3.960 0.000 0.000 0.220 1061 G C 0.953 175.166 174.900 -1.144 0.000 1.130 1061 G CA 1.096 44.927 45.100 -2.116 0.000 0.760 1061 G HN 0.282 nan 8.290 nan 0.000 0.557 1062 Y N -0.082 119.837 120.300 -0.634 0.000 2.262 1062 Y HA 0.114 4.664 4.550 0.000 0.000 0.295 1062 Y C 2.924 178.387 175.900 -0.728 0.000 1.121 1062 Y CA 0.192 58.110 58.100 -0.303 0.000 1.144 1062 Y CB -0.527 37.846 38.460 -0.145 0.000 1.043 1062 Y HN 0.013 nan 8.280 nan 0.000 0.528 1063 V N 1.951 121.380 119.914 -0.808 0.000 2.490 1063 V HA -0.310 3.810 4.120 0.000 0.000 0.250 1063 V C 2.393 178.156 176.094 -0.552 0.000 1.061 1063 V CA 2.137 63.783 62.300 -1.089 0.000 1.064 1063 V CB -0.787 30.291 31.823 -1.243 0.000 0.670 1063 V HN 0.449 nan 8.190 nan 0.000 0.461 1064 R N -0.096 120.208 120.500 -0.328 0.000 2.117 1064 R HA -0.229 4.111 4.340 0.000 0.000 0.243 1064 R C 2.053 178.218 176.300 -0.225 0.000 1.143 1064 R CA 2.128 58.096 56.100 -0.220 0.000 0.968 1064 R CB -0.928 29.160 30.300 -0.353 0.000 0.863 1064 R HN 0.536 nan 8.270 nan 0.000 0.444 1065 H N -0.080 118.968 119.070 -0.037 0.000 2.457 1065 H HA -0.069 4.487 4.556 0.000 0.000 0.294 1065 H C 1.763 177.299 175.328 0.347 0.000 1.064 1065 H CA 1.261 57.411 56.048 0.169 0.000 1.330 1065 H CB -0.248 29.666 29.762 0.253 0.000 1.395 1065 H HN 0.277 nan 8.280 nan 0.000 0.541 1066 Y N 0.755 121.233 120.300 0.297 0.000 2.224 1066 Y HA -0.121 4.430 4.550 0.000 0.000 0.289 1066 Y C 2.717 178.637 175.900 0.032 0.000 1.146 1066 Y CA 0.044 58.261 58.100 0.195 0.000 1.182 1066 Y CB -1.000 37.549 38.460 0.148 0.000 0.983 1066 Y HN 0.126 nan 8.280 nan 0.000 0.524 1067 I N -1.351 119.315 120.570 0.160 0.000 2.226 1067 I HA -0.345 3.825 4.170 0.000 0.000 0.245 1067 I C 2.350 178.450 176.117 -0.028 0.000 1.100 1067 I CA 1.567 62.876 61.300 0.015 0.000 1.374 1067 I CB -0.655 37.393 38.000 0.079 0.000 1.057 1067 I HN 0.095 nan 8.210 nan 0.000 0.413 1068 Y N 2.215 122.498 120.300 -0.029 0.000 2.151 1068 Y HA -0.335 4.216 4.550 0.000 0.000 0.284 1068 Y C 2.107 177.989 175.900 -0.031 0.000 1.166 1068 Y CA 1.903 59.996 58.100 -0.012 0.000 1.163 1068 Y CB -0.419 38.078 38.460 0.061 0.000 0.974 1068 Y HN 0.221 nan 8.280 nan 0.000 0.511 1069 D N -0.446 119.894 120.400 -0.100 0.000 2.149 1069 D HA -0.038 4.602 4.640 0.000 0.000 0.201 1069 D C 2.158 178.277 176.300 -0.302 0.000 0.972 1069 D CA 1.458 55.347 54.000 -0.185 0.000 0.835 1069 D CB -0.414 40.417 40.800 0.052 0.000 0.966 1069 D HN 0.457 nan 8.370 nan 0.000 0.476 1070 A N 0.233 122.724 122.820 -0.547 0.000 1.956 1070 A HA 0.046 4.366 4.320 0.000 0.000 0.212 1070 A C 1.992 178.999 177.584 -0.962 0.000 1.188 1070 A CA 0.203 51.545 52.037 -1.158 0.000 0.675 1070 A CB -0.478 17.578 19.000 -1.573 0.000 0.845 1070 A HN 0.164 nan 8.150 nan 0.000 0.455 1071 L N 0.573 121.303 121.223 -0.822 0.000 2.079 1071 L HA -0.019 4.321 4.340 0.000 0.000 0.210 1071 L C -1.063 175.420 176.870 -0.646 0.000 1.081 1071 L CA 1.988 56.277 54.840 -0.919 0.000 0.752 1071 L CB -1.032 40.628 42.059 -0.665 0.000 0.896 1071 L HN 0.154 nan 8.230 nan 0.000 0.433 1072 P HA -0.164 nan 4.420 nan 0.000 0.225 1072 P C 0.784 177.518 177.300 -0.944 0.000 1.148 1072 P CA 1.304 64.022 63.100 -0.637 0.000 0.779 1072 P CB -0.124 31.223 31.700 -0.589 0.000 0.780 1073 Y N -2.537 117.398 120.300 -0.608 0.000 2.544 1073 Y HA 0.065 4.616 4.550 0.000 0.000 0.286 1073 Y C 1.015 177.005 175.900 0.149 0.000 1.141 1073 Y CA 0.190 58.202 58.100 -0.147 0.000 1.299 1073 Y CB -0.428 38.105 38.460 0.121 0.000 1.030 1073 Y HN -0.149 nan 8.280 nan 0.000 0.543 1074 F N -0.504 119.149 119.950 -0.494 0.000 2.379 1074 F HA 0.289 4.816 4.527 0.000 0.000 0.332 1074 F C 0.169 175.136 175.800 -1.388 0.000 1.096 1074 F CA -1.844 55.458 58.000 -1.164 0.000 1.105 1074 F CB 0.299 38.254 39.000 -1.742 0.000 1.189 1074 F HN -0.037 nan 8.300 nan 0.000 0.515 1075 F N 0.198 119.398 119.950 -1.251 0.000 2.844 1075 F HA -0.238 4.289 4.527 0.000 0.000 0.288 1075 F C 1.140 176.660 175.800 -0.467 0.000 0.732 1075 F CA 0.100 57.646 58.000 -0.757 0.000 1.378 1075 F CB -2.301 36.432 39.000 -0.445 0.000 1.597 1075 F HN 0.627 nan 8.300 nan 0.000 0.376 1076 H N -0.963 118.191 119.070 0.140 0.000 2.648 1076 H HA 0.215 4.772 4.556 0.000 0.000 0.265 1076 H C 0.744 176.231 175.328 0.265 0.000 0.961 1076 H CA 0.373 56.582 56.048 0.268 0.000 1.185 1076 H CB 0.472 30.448 29.762 0.356 0.000 1.449 1076 H HN 0.204 nan 8.280 nan 0.000 0.523 1077 E N 1.766 122.141 120.200 0.292 0.000 2.223 1077 E HA 0.117 4.467 4.350 0.000 0.000 0.282 1077 E C 0.927 177.606 176.600 0.132 0.000 1.046 1077 E CA -0.278 56.248 56.400 0.211 0.000 0.857 1077 E CB 1.241 31.004 29.700 0.106 0.000 1.055 1077 E HN 0.266 nan 8.360 nan 0.000 0.409 1078 L N 1.440 122.714 121.223 0.085 0.000 3.865 1078 L HA -0.290 4.050 4.340 0.000 0.000 0.408 1078 L C 0.812 177.605 176.870 -0.129 0.000 1.209 1078 L CA 0.592 55.416 54.840 -0.027 0.000 0.940 1078 L CB -1.727 40.317 42.059 -0.025 0.000 1.971 1078 L HN 0.592 nan 8.230 nan 0.000 0.899 1079 E N -0.765 119.414 120.200 -0.035 0.000 2.371 1079 E HA 0.178 4.528 4.350 0.000 0.000 0.257 1079 E C 0.602 177.040 176.600 -0.270 0.000 1.134 1079 E CA -0.641 55.718 56.400 -0.068 0.000 0.919 1079 E CB 0.624 30.397 29.700 0.122 0.000 1.025 1079 E HN 0.281 nan 8.360 nan 0.000 0.438 1080 H N -0.402 118.613 119.070 -0.092 0.000 2.563 1080 H HA 0.099 4.655 4.556 0.000 0.000 0.264 1080 H C 0.121 175.311 175.328 -0.230 0.000 0.957 1080 H CA 0.152 56.109 56.048 -0.151 0.000 1.173 1080 H CB 0.213 29.880 29.762 -0.159 0.000 1.420 1080 H HN 0.424 nan 8.280 nan 0.000 0.551 1081 H N 0.234 119.266 119.070 -0.064 0.000 2.505 1081 H HA 0.074 4.631 4.556 0.000 0.000 0.355 1081 H C -0.110 175.120 175.328 -0.163 0.000 1.179 1081 H CA -0.140 55.792 56.048 -0.192 0.000 1.343 1081 H CB 1.121 30.554 29.762 -0.549 0.000 1.501 1081 H HN 0.307 nan 8.280 nan 0.000 0.569 1082 H N 1.971 121.045 119.070 0.007 0.000 2.908 1082 H HA 0.208 4.765 4.556 0.000 0.000 0.269 1082 H C -0.552 174.861 175.328 0.143 0.000 1.303 1082 H CA -0.232 55.848 56.048 0.053 0.000 1.341 1082 H CB -0.340 29.456 29.762 0.056 0.000 1.519 1082 H HN 0.540 nan 8.280 nan 0.000 0.505 1083 H N 2.958 122.156 119.070 0.215 0.000 2.622 1083 H HA 0.224 4.780 4.556 0.000 0.000 0.363 1083 H C -0.576 174.716 175.328 -0.060 0.000 1.151 1083 H CA -1.040 54.969 56.048 -0.065 0.000 1.184 1083 H CB 1.656 31.302 29.762 -0.194 0.000 1.643 1083 H HN 0.683 nan 8.280 nan 0.000 0.531 1084 H N 2.568 121.499 119.070 -0.232 0.000 2.595 1084 H HA 0.219 4.775 4.556 0.000 0.000 0.313 1084 H C -0.281 174.821 175.328 -0.375 0.000 1.023 1084 H CA -0.837 55.080 56.048 -0.219 0.000 1.218 1084 H CB 0.753 30.463 29.762 -0.086 0.000 1.403 1084 H HN 0.514 nan 8.280 nan 0.000 0.477 1085 H N 0.000 119.102 119.070 0.053 0.000 2.539 1085 H HA 0.000 4.556 4.556 0.000 0.000 0.296 1085 H CA 0.000 55.940 56.048 -0.180 0.000 1.023 1085 H CB 0.000 29.490 29.762 -0.453 0.000 1.292 1085 H HN 0.000 nan 8.280 nan 0.000 0.496