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 2olo_1_A DATA FIRST_RESID 2 DATA SEQUENCE TESYDVVVVG GGPVGLATAW QVAERGHRVL VLERHTFFNE NGGTSGAERH DATA SEQUENCE WRLQYTQEDL FRLTLETLPL WRALESRCER RLIHEIGSLW FGDTDVVTNE DATA SEQUENCE GQISGTAAMM DKLSVRYEWL KATDIERRFG FRGLPRDYEG FLQPDGGTID DATA SEQUENCE VRGTLAALFT LAQAAGATLR AGETVTELVP DADGVSVTTD RGTYRAGKVV DATA SEQUENCE LACGPYTNDL LEPLGARLAY SVYEMAIAAY RQATPVTEAP FWFAFQQPTP DATA SEQUENCE QDTNLFYGFG HNPWAPGEFV RCGPDFEVDP LDHPSAATGV ADRRQMDRLS DATA SEQUENCE GWLRDHLPTV DPDPVRTSTC LAVLPTDPER QFFLGTARDL MTHGEKLVVY DATA SEQUENCE GAGWAFKFVP LFGRICADLA VEDSTAYDIS RLAPQSALLE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.692 174.700 -0.014 0.000 1.109 2 T CA 0.000 62.054 62.100 -0.077 0.000 1.349 2 T CB 0.000 68.836 68.868 -0.053 0.000 0.612 3 E N 1.490 121.727 120.200 0.061 0.000 2.343 3 E HA 0.600 4.951 4.350 0.002 0.000 0.269 3 E C -0.263 176.380 176.600 0.071 0.000 1.047 3 E CA -0.627 55.829 56.400 0.094 0.000 0.874 3 E CB 0.982 30.859 29.700 0.295 0.000 1.033 3 E HN 0.352 nan 8.360 nan 0.000 0.409 4 S N 1.488 117.076 115.700 -0.186 0.000 2.472 4 S HA 0.517 4.988 4.470 0.002 0.000 0.303 4 S C -1.244 173.083 174.600 -0.456 0.000 1.099 4 S CA -0.602 57.502 58.200 -0.160 0.000 1.077 4 S CB 0.409 63.550 63.200 -0.099 0.000 1.031 4 S HN 0.316 nan 8.310 nan 0.000 0.487 5 Y N 0.182 120.505 120.300 0.039 0.000 2.588 5 Y HA 0.328 4.879 4.550 0.002 0.000 0.343 5 Y C 0.959 176.863 175.900 0.007 0.000 1.065 5 Y CA -1.007 57.102 58.100 0.015 0.000 1.038 5 Y CB 1.194 39.646 38.460 -0.013 0.000 1.297 5 Y HN 0.517 nan 8.280 nan 0.000 0.467 6 D N 0.349 120.846 120.400 0.163 0.000 2.123 6 D HA 0.017 4.658 4.640 0.002 0.000 0.200 6 D C -0.288 176.041 176.300 0.048 0.000 0.976 6 D CA 1.551 55.596 54.000 0.076 0.000 0.831 6 D CB 0.495 41.334 40.800 0.066 0.000 0.974 6 D HN 0.103 nan 8.370 nan 0.000 0.469 7 V N 1.102 121.057 119.914 0.069 0.000 2.686 7 V HA 0.308 4.429 4.120 0.002 0.000 0.306 7 V C -0.257 175.821 176.094 -0.028 0.000 1.065 7 V CA -0.802 61.503 62.300 0.008 0.000 0.894 7 V CB 2.884 34.690 31.823 -0.028 0.000 1.004 7 V HN -0.272 nan 8.190 nan 0.000 0.424 8 V N 4.876 124.758 119.914 -0.053 0.000 2.448 8 V HA 0.481 4.602 4.120 0.002 0.000 0.295 8 V C -0.287 175.747 176.094 -0.100 0.000 1.025 8 V CA -0.600 61.617 62.300 -0.138 0.000 0.859 8 V CB 2.062 33.809 31.823 -0.126 0.000 0.988 8 V HN 0.627 nan 8.190 nan 0.000 0.431 9 V N 5.923 125.766 119.914 -0.118 0.000 2.370 9 V HA 0.356 4.477 4.120 0.002 0.000 0.279 9 V C -0.004 176.052 176.094 -0.064 0.000 1.029 9 V CA -0.557 61.704 62.300 -0.065 0.000 0.870 9 V CB 1.819 33.614 31.823 -0.047 0.000 0.984 9 V HN 0.610 nan 8.190 nan 0.000 0.451 10 V N 4.650 124.543 119.914 -0.035 0.000 2.348 10 V HA 0.825 4.946 4.120 0.002 0.000 0.270 10 V C 0.646 176.728 176.094 -0.020 0.000 1.037 10 V CA 0.402 62.679 62.300 -0.038 0.000 0.872 10 V CB 0.416 32.228 31.823 -0.018 0.000 1.002 10 V HN 1.256 nan 8.190 nan 0.000 0.464 11 G N 3.559 112.334 108.800 -0.043 0.000 3.187 11 G HA2 0.241 4.203 3.960 0.002 0.000 0.682 11 G HA3 0.241 4.203 3.960 0.002 0.000 0.682 11 G C 0.061 174.966 174.900 0.009 0.000 1.266 11 G CA -0.468 44.615 45.100 -0.028 0.000 0.902 11 G HN 1.135 nan 8.290 nan 0.000 0.589 12 G N 0.495 109.286 108.800 -0.015 0.000 3.936 12 G HA2 0.667 4.628 3.960 0.002 0.000 0.296 12 G HA3 0.667 4.628 3.960 0.002 0.000 0.296 12 G C 0.892 175.871 174.900 0.131 0.000 1.121 12 G CA 0.985 46.164 45.100 0.132 0.000 0.899 12 G HN 1.295 nan 8.290 nan 0.000 0.542 13 G N 0.741 109.590 108.800 0.082 0.000 2.535 13 G HA2 0.451 4.412 3.960 0.002 0.000 0.282 13 G HA3 0.451 4.412 3.960 0.002 0.000 0.282 13 G C -0.371 174.578 174.900 0.081 0.000 1.350 13 G CA -0.660 44.497 45.100 0.095 0.000 1.039 13 G HN -0.018 nan 8.290 nan 0.000 0.509 14 P HA -0.129 nan 4.420 nan 0.000 0.215 14 P C 1.995 179.228 177.300 -0.112 0.000 1.157 14 P CA 1.263 64.329 63.100 -0.057 0.000 0.874 14 P CB -0.025 31.547 31.700 -0.214 0.000 0.790 15 V N 0.602 120.461 119.914 -0.092 0.000 2.307 15 V HA -0.144 3.977 4.120 0.002 0.000 0.245 15 V C 2.969 179.044 176.094 -0.030 0.000 1.045 15 V CA 2.443 64.681 62.300 -0.102 0.000 1.024 15 V CB -1.967 29.808 31.823 -0.081 0.000 0.651 15 V HN 0.179 nan 8.190 nan 0.000 0.449 16 G N -0.192 108.622 108.800 0.023 0.000 2.440 16 G HA2 -0.208 3.753 3.960 0.002 0.000 0.218 16 G HA3 -0.208 3.753 3.960 0.002 0.000 0.218 16 G C 1.596 176.512 174.900 0.027 0.000 1.154 16 G CA 0.982 46.102 45.100 0.034 0.000 0.767 16 G HN 0.459 nan 8.290 nan 0.000 0.552 17 L N 0.520 121.764 121.223 0.036 0.000 2.056 17 L HA 0.008 4.349 4.340 0.002 0.000 0.207 17 L C 3.399 180.295 176.870 0.043 0.000 1.078 17 L CA 0.911 55.766 54.840 0.024 0.000 0.749 17 L CB -0.389 41.688 42.059 0.031 0.000 0.901 17 L HN 0.306 nan 8.230 nan 0.000 0.433 18 A N -0.351 122.480 122.820 0.019 0.000 1.933 18 A HA -0.178 4.143 4.320 0.002 0.000 0.218 18 A C 2.357 179.974 177.584 0.055 0.000 1.175 18 A CA 2.227 54.309 52.037 0.075 0.000 0.628 18 A CB -0.823 18.136 19.000 -0.067 0.000 0.814 18 A HN 0.375 nan 8.150 nan 0.000 0.444 19 T N 0.355 114.904 114.554 -0.008 0.000 2.708 19 T HA -0.015 4.336 4.350 0.002 0.000 0.266 19 T C 2.272 176.960 174.700 -0.019 0.000 1.037 19 T CA 1.605 63.686 62.100 -0.033 0.000 1.146 19 T CB -0.511 68.339 68.868 -0.031 0.000 0.865 19 T HN 0.596 nan 8.240 nan 0.000 0.435 20 A N 0.969 123.791 122.820 0.004 0.000 1.883 20 A HA -0.153 4.168 4.320 0.002 0.000 0.217 20 A C 2.057 179.669 177.584 0.048 0.000 1.186 20 A CA 1.857 53.894 52.037 -0.001 0.000 0.624 20 A CB -1.223 17.759 19.000 -0.030 0.000 0.822 20 A HN 0.699 nan 8.150 nan 0.000 0.444 21 W N 0.838 122.070 121.300 -0.113 0.000 2.333 21 W HA -0.211 4.450 4.660 0.002 0.000 0.316 21 W C 2.146 178.618 176.519 -0.078 0.000 1.215 21 W CA 2.106 59.386 57.345 -0.108 0.000 1.278 21 W CB -0.522 28.868 29.460 -0.117 0.000 1.154 21 W HN 0.369 nan 8.180 nan 0.000 0.486 22 Q N 0.112 119.702 119.800 -0.349 0.000 2.084 22 Q HA -0.152 4.189 4.340 0.002 0.000 0.202 22 Q C 2.308 178.163 176.000 -0.241 0.000 0.978 22 Q CA 2.126 57.636 55.803 -0.489 0.000 0.844 22 Q CB -1.187 27.336 28.738 -0.359 0.000 0.898 22 Q HN 0.346 nan 8.270 nan 0.000 0.426 23 V N 1.053 120.900 119.914 -0.111 0.000 2.307 23 V HA -0.212 3.909 4.120 0.002 0.000 0.245 23 V C 2.399 178.508 176.094 0.025 0.000 1.045 23 V CA 1.708 64.004 62.300 -0.006 0.000 1.024 23 V CB -1.082 30.741 31.823 -0.000 0.000 0.651 23 V HN 0.317 nan 8.190 nan 0.000 0.449 24 A N -0.449 122.367 122.820 -0.008 0.000 1.902 24 A HA -0.220 4.101 4.320 0.002 0.000 0.217 24 A C 2.151 179.712 177.584 -0.039 0.000 1.181 24 A CA 1.683 53.719 52.037 -0.001 0.000 0.623 24 A CB -0.469 18.541 19.000 0.017 0.000 0.818 24 A HN 0.591 nan 8.150 nan 0.000 0.443 25 E N -0.369 119.780 120.200 -0.085 0.000 2.265 25 E HA -0.150 4.201 4.350 0.002 0.000 0.196 25 E C 1.740 178.267 176.600 -0.122 0.000 0.996 25 E CA 0.699 57.037 56.400 -0.104 0.000 0.832 25 E CB -0.154 29.422 29.700 -0.207 0.000 0.756 25 E HN 0.562 nan 8.360 nan 0.000 0.491 26 R N -0.427 120.000 120.500 -0.122 0.000 2.313 26 R HA 0.049 4.391 4.340 0.002 0.000 0.199 26 R C 1.093 177.216 176.300 -0.294 0.000 0.958 26 R CA 0.504 56.524 56.100 -0.132 0.000 1.047 26 R CB 0.418 30.712 30.300 -0.010 0.000 0.955 26 R HN 0.194 nan 8.270 nan 0.000 0.481 27 G N 0.879 109.527 108.800 -0.253 0.000 2.141 27 G HA2 -0.216 3.746 3.960 0.002 0.000 0.231 27 G HA3 -0.216 3.746 3.960 0.002 0.000 0.231 27 G C -0.169 174.499 174.900 -0.385 0.000 0.984 27 G CA -0.338 44.581 45.100 -0.303 0.000 0.660 27 G HN 0.368 nan 8.290 nan 0.000 0.525 28 H N -0.128 118.929 119.070 -0.021 0.000 2.544 28 H HA 0.497 5.054 4.556 0.002 0.000 0.342 28 H C 0.648 175.986 175.328 0.017 0.000 1.185 28 H CA -0.512 55.532 56.048 -0.006 0.000 1.264 28 H CB 0.842 30.596 29.762 -0.012 0.000 1.607 28 H HN 0.219 nan 8.280 nan 0.000 0.550 29 R N 1.004 121.612 120.500 0.180 0.000 2.248 29 R HA 0.351 4.692 4.340 0.002 0.000 0.328 29 R C -0.537 175.903 176.300 0.234 0.000 1.067 29 R CA -0.362 55.850 56.100 0.186 0.000 0.924 29 R CB 0.792 31.185 30.300 0.155 0.000 1.013 29 R HN 0.173 nan 8.270 nan 0.000 0.454 30 V N 5.330 125.342 119.914 0.163 0.000 2.789 30 V HA 0.553 4.674 4.120 0.002 0.000 0.311 30 V C -1.561 174.415 176.094 -0.197 0.000 1.073 30 V CA -1.079 61.228 62.300 0.012 0.000 0.921 30 V CB 2.086 33.901 31.823 -0.014 0.000 1.009 30 V HN 0.577 nan 8.190 nan 0.000 0.426 31 L N 6.622 127.564 121.223 -0.468 0.000 2.365 31 L HA 0.811 5.153 4.340 0.002 0.000 0.273 31 L C -1.146 175.498 176.870 -0.376 0.000 1.000 31 L CA -0.113 54.325 54.840 -0.670 0.000 0.819 31 L CB 2.138 43.363 42.059 -1.390 0.000 1.284 31 L HN 0.478 nan 8.230 nan 0.000 0.418 32 V N 6.237 126.008 119.914 -0.237 0.000 2.417 32 V HA 0.476 4.598 4.120 0.002 0.000 0.291 32 V C -0.265 175.795 176.094 -0.058 0.000 1.024 32 V CA -0.454 61.793 62.300 -0.089 0.000 0.861 32 V CB 1.531 33.383 31.823 0.048 0.000 0.985 32 V HN 0.620 nan 8.190 nan 0.000 0.436 33 L N 4.368 125.529 121.223 -0.104 0.000 2.298 33 L HA 0.628 4.969 4.340 0.002 0.000 0.284 33 L C -0.332 176.454 176.870 -0.140 0.000 1.013 33 L CA -0.394 54.375 54.840 -0.119 0.000 0.824 33 L CB 1.695 43.663 42.059 -0.151 0.000 1.221 33 L HN 0.610 nan 8.230 nan 0.000 0.418 34 E N 3.114 123.173 120.200 -0.236 0.000 2.165 34 E HA 0.253 4.604 4.350 0.002 0.000 0.266 34 E C 0.777 177.171 176.600 -0.344 0.000 0.889 34 E CA -0.713 55.455 56.400 -0.387 0.000 0.756 34 E CB 1.180 30.352 29.700 -0.880 0.000 1.131 34 E HN 0.511 nan 8.360 nan 0.000 0.411 35 R N 3.918 124.212 120.500 -0.344 0.000 2.120 35 R HA -0.077 4.264 4.340 0.002 0.000 0.234 35 R C 0.426 176.502 176.300 -0.373 0.000 1.123 35 R CA 1.003 56.871 56.100 -0.386 0.000 0.975 35 R CB -0.291 29.685 30.300 -0.541 0.000 0.866 35 R HN 0.492 nan 8.270 nan 0.000 0.446 36 H N 0.706 119.656 119.070 -0.199 0.000 3.825 36 H HA 0.272 4.829 4.556 0.002 0.000 0.184 36 H C 0.226 175.423 175.328 -0.219 0.000 1.563 36 H CA 0.604 56.557 56.048 -0.158 0.000 1.453 36 H CB -0.141 29.552 29.762 -0.115 0.000 0.783 36 H HN 0.190 nan 8.280 nan 0.000 0.662 37 T N -0.998 113.539 114.554 -0.029 0.000 2.940 37 T HA 0.466 4.817 4.350 0.002 0.000 0.288 37 T C -0.157 174.390 174.700 -0.255 0.000 1.033 37 T CA -0.724 61.294 62.100 -0.136 0.000 1.033 37 T CB 0.875 69.742 68.868 -0.002 0.000 1.079 37 T HN 0.024 nan 8.240 nan 0.000 0.496 38 F N 1.353 121.209 119.950 -0.157 0.000 2.506 38 F HA 0.397 4.925 4.527 0.002 0.000 0.351 38 F C 0.822 176.360 175.800 -0.438 0.000 1.136 38 F CA -0.527 57.200 58.000 -0.454 0.000 1.298 38 F CB -0.382 38.171 39.000 -0.745 0.000 1.145 38 F HN 0.712 nan 8.300 nan 0.000 0.593 39 F N -0.754 119.282 119.950 0.143 0.000 2.953 39 F HA -0.314 4.214 4.527 0.001 0.000 0.292 39 F C 0.505 176.321 175.800 0.026 0.000 0.747 39 F CA -0.036 57.996 58.000 0.053 0.000 1.222 39 F CB -2.752 36.240 39.000 -0.012 0.000 1.457 39 F HN 0.492 nan 8.300 nan 0.000 0.383 40 N N 1.084 119.847 118.700 0.105 0.000 2.399 40 N HA 0.329 5.070 4.740 0.002 0.000 0.250 40 N C 0.242 175.792 175.510 0.067 0.000 1.272 40 N CA -0.016 53.074 53.050 0.066 0.000 0.928 40 N CB 0.474 38.980 38.487 0.032 0.000 1.158 40 N HN 0.367 nan 8.380 nan 0.000 0.463 41 E N -0.743 119.476 120.200 0.033 0.000 2.736 41 E HA 0.127 4.478 4.350 0.002 0.000 0.208 41 E C -0.492 176.121 176.600 0.023 0.000 0.996 41 E CA -0.054 56.364 56.400 0.030 0.000 1.104 41 E CB -0.254 29.453 29.700 0.011 0.000 1.111 41 E HN 0.670 nan 8.360 nan 0.000 0.455 42 N N -0.211 118.506 118.700 0.029 0.000 2.236 42 N HA 0.056 4.797 4.740 0.002 0.000 0.196 42 N C 0.723 176.298 175.510 0.108 0.000 1.114 42 N CA -0.004 53.068 53.050 0.036 0.000 0.859 42 N CB 1.092 39.553 38.487 -0.045 0.000 0.982 42 N HN 0.092 nan 8.380 nan 0.000 0.493 43 G N -0.319 108.550 108.800 0.116 0.000 3.310 43 G HA2 0.376 4.337 3.960 0.002 0.000 0.176 43 G HA3 0.376 4.337 3.960 0.002 0.000 0.176 43 G C 0.794 175.756 174.900 0.104 0.000 1.307 43 G CA -0.139 45.044 45.100 0.137 0.000 0.935 43 G HN 0.110 nan 8.290 nan 0.000 0.628 44 G N -0.943 107.920 108.800 0.106 0.000 2.939 44 G HA2 0.310 4.272 3.960 0.002 0.000 0.210 44 G HA3 0.310 4.272 3.960 0.002 0.000 0.210 44 G C 0.319 175.261 174.900 0.070 0.000 1.160 44 G CA 0.625 45.777 45.100 0.087 0.000 0.770 44 G HN 0.488 nan 8.290 nan 0.000 0.543 45 T N 1.330 115.938 114.554 0.091 0.000 2.770 45 T HA 0.565 4.916 4.350 0.002 0.000 0.297 45 T C -0.212 174.504 174.700 0.027 0.000 0.997 45 T CA -0.314 61.833 62.100 0.079 0.000 0.949 45 T CB 1.349 70.328 68.868 0.184 0.000 0.941 45 T HN 0.319 nan 8.240 nan 0.000 0.457 46 S N 1.888 117.563 115.700 -0.041 0.000 2.638 46 S HA 0.937 5.408 4.470 0.002 0.000 0.274 46 S C 0.230 174.770 174.600 -0.100 0.000 1.157 46 S CA -0.327 57.849 58.200 -0.039 0.000 0.826 46 S CB 1.505 64.700 63.200 -0.008 0.000 1.139 46 S HN 1.390 nan 8.310 nan 0.000 0.474 47 G N 0.605 109.361 108.800 -0.075 0.000 2.698 47 G HA2 0.269 4.230 3.960 0.002 0.000 0.233 47 G HA3 0.269 4.230 3.960 0.002 0.000 0.233 47 G C 0.627 175.464 174.900 -0.106 0.000 1.352 47 G CA 0.047 45.091 45.100 -0.094 0.000 0.879 47 G HN 1.983 nan 8.290 nan 0.000 0.567 48 A N -0.597 122.179 122.820 -0.073 0.000 2.252 48 A HA 0.549 4.870 4.320 0.002 0.000 0.213 48 A C 0.894 178.491 177.584 0.020 0.000 1.188 48 A CA 1.878 53.936 52.037 0.035 0.000 0.863 48 A CB -0.096 19.041 19.000 0.229 0.000 0.893 48 A HN 1.490 nan 8.150 nan 0.000 0.495 49 E N -0.347 119.728 120.200 -0.209 0.000 2.408 49 E HA 0.641 4.992 4.350 0.002 0.000 0.275 49 E C -1.443 174.754 176.600 -0.671 0.000 0.935 49 E CA -0.894 55.341 56.400 -0.276 0.000 0.775 49 E CB 1.352 30.999 29.700 -0.088 0.000 1.277 49 E HN 0.023 nan 8.360 nan 0.000 0.455 50 R N 0.572 120.819 120.500 -0.422 0.000 2.740 50 R HA 0.384 4.725 4.340 0.002 0.000 0.273 50 R C -1.159 175.213 176.300 0.120 0.000 0.998 50 R CA -0.895 55.036 56.100 -0.281 0.000 0.900 50 R CB 1.408 31.446 30.300 -0.438 0.000 1.223 50 R HN 0.751 nan 8.270 nan 0.000 0.466 51 H N 0.456 119.665 119.070 0.232 0.000 2.467 51 H HA 0.390 4.947 4.556 0.002 0.000 0.331 51 H C -1.045 174.369 175.328 0.143 0.000 1.120 51 H CA -0.174 55.980 56.048 0.177 0.000 1.270 51 H CB 0.932 30.651 29.762 -0.073 0.000 1.466 51 H HN 0.456 nan 8.280 nan 0.000 0.504 52 W N 8.050 128.896 121.300 -0.757 0.000 2.516 52 W HA 0.298 4.959 4.660 0.002 0.000 0.293 52 W C -0.852 175.267 176.519 -0.666 0.000 1.006 52 W CA -1.308 55.719 57.345 -0.529 0.000 1.483 52 W CB 0.153 29.401 29.460 -0.353 0.000 1.316 52 W HN 0.786 nan 8.180 nan 0.000 0.411 53 R N 3.364 123.697 120.500 -0.278 0.000 2.528 53 R HA 0.486 4.827 4.340 0.002 0.000 0.271 53 R C 0.245 176.380 176.300 -0.275 0.000 1.056 53 R CA -0.711 55.204 56.100 -0.307 0.000 1.117 53 R CB 1.357 31.534 30.300 -0.205 0.000 1.085 53 R HN 0.575 nan 8.270 nan 0.000 0.530 54 L N -0.019 121.024 121.223 -0.300 0.000 2.298 54 L HA 0.009 4.350 4.340 0.002 0.000 0.209 54 L C 0.486 177.254 176.870 -0.171 0.000 1.084 54 L CA 0.205 54.947 54.840 -0.162 0.000 0.816 54 L CB 0.085 42.080 42.059 -0.107 0.000 0.967 54 L HN 0.788 nan 8.230 nan 0.000 0.460 55 Q N 0.516 120.066 119.800 -0.416 0.000 2.293 55 Q HA 0.098 4.439 4.340 0.002 0.000 0.263 55 Q C -1.859 173.776 176.000 -0.607 0.000 1.002 55 Q CA 0.280 55.820 55.803 -0.440 0.000 0.910 55 Q CB 0.654 29.053 28.738 -0.566 0.000 1.185 55 Q HN 0.236 nan 8.270 nan 0.000 0.401 56 Y N 0.369 120.719 120.300 0.083 0.000 2.597 56 Y HA 0.258 4.809 4.550 0.002 0.000 0.340 56 Y C 0.884 176.833 175.900 0.081 0.000 1.097 56 Y CA -0.528 57.661 58.100 0.149 0.000 1.037 56 Y CB 2.277 40.891 38.460 0.257 0.000 1.305 56 Y HN 0.655 nan 8.280 nan 0.000 0.463 57 T N -3.284 111.439 114.554 0.281 0.000 3.054 57 T HA 0.207 4.558 4.350 0.002 0.000 0.255 57 T C -0.087 174.699 174.700 0.144 0.000 1.035 57 T CA -0.117 62.074 62.100 0.151 0.000 0.941 57 T CB 0.015 68.957 68.868 0.123 0.000 1.026 57 T HN 0.425 nan 8.240 nan 0.000 0.533 58 Q N 1.487 121.409 119.800 0.204 0.000 2.303 58 Q HA 0.514 4.855 4.340 0.002 0.000 0.257 58 Q C 0.795 176.886 176.000 0.151 0.000 0.941 58 Q CA -0.288 55.603 55.803 0.148 0.000 0.931 58 Q CB 1.823 30.642 28.738 0.135 0.000 1.215 58 Q HN 0.142 nan 8.270 nan 0.000 0.437 59 E N 1.787 122.056 120.200 0.115 0.000 2.110 59 E HA -0.213 4.138 4.350 0.002 0.000 0.193 59 E C 0.527 177.220 176.600 0.153 0.000 0.988 59 E CA 1.383 57.861 56.400 0.129 0.000 0.804 59 E CB 0.245 29.997 29.700 0.087 0.000 0.745 59 E HN 0.640 nan 8.360 nan 0.000 0.458 60 D N -0.563 119.905 120.400 0.113 0.000 2.116 60 D HA -0.174 4.467 4.640 0.002 0.000 0.193 60 D C 1.719 178.050 176.300 0.051 0.000 0.998 60 D CA 0.908 54.964 54.000 0.093 0.000 0.836 60 D CB -0.207 40.663 40.800 0.117 0.000 0.951 60 D HN 0.156 nan 8.370 nan 0.000 0.449 61 L N -0.449 120.786 121.223 0.020 0.000 2.083 61 L HA -0.068 4.273 4.340 0.002 0.000 0.209 61 L C 2.201 179.008 176.870 -0.106 0.000 1.083 61 L CA 1.047 55.782 54.840 -0.175 0.000 0.752 61 L CB -0.805 40.865 42.059 -0.649 0.000 0.899 61 L HN 0.027 nan 8.230 nan 0.000 0.433 62 F N 0.331 120.254 119.950 -0.046 0.000 2.102 62 F HA -0.224 4.304 4.527 0.002 0.000 0.298 62 F C 2.618 178.482 175.800 0.108 0.000 1.105 62 F CA 1.351 59.433 58.000 0.136 0.000 1.239 62 F CB -0.017 39.078 39.000 0.159 0.000 0.991 62 F HN -0.038 nan 8.300 nan 0.000 0.474 63 R N 0.073 120.671 120.500 0.164 0.000 2.075 63 R HA -0.137 4.204 4.340 0.002 0.000 0.232 63 R C 2.201 178.485 176.300 -0.028 0.000 1.126 63 R CA 1.577 57.721 56.100 0.073 0.000 0.963 63 R CB -0.755 29.600 30.300 0.091 0.000 0.858 63 R HN 0.362 nan 8.270 nan 0.000 0.435 64 L N 0.201 121.341 121.223 -0.140 0.000 2.083 64 L HA -0.170 4.172 4.340 0.002 0.000 0.209 64 L C 2.370 179.160 176.870 -0.133 0.000 1.083 64 L CA 1.361 55.963 54.840 -0.396 0.000 0.752 64 L CB -0.621 40.824 42.059 -1.023 0.000 0.899 64 L HN 0.226 nan 8.230 nan 0.000 0.433 65 T N 0.242 114.909 114.554 0.188 0.000 2.708 65 T HA -0.159 4.192 4.350 0.002 0.000 0.266 65 T C 1.939 176.835 174.700 0.326 0.000 1.037 65 T CA 1.262 63.728 62.100 0.609 0.000 1.146 65 T CB -0.215 68.947 68.868 0.489 0.000 0.865 65 T HN 0.198 nan 8.240 nan 0.000 0.435 66 L N 0.609 121.854 121.223 0.037 0.000 2.093 66 L HA -0.059 4.283 4.340 0.002 0.000 0.208 66 L C 2.574 179.501 176.870 0.095 0.000 1.085 66 L CA 1.338 56.182 54.840 0.008 0.000 0.755 66 L CB -0.541 41.480 42.059 -0.062 0.000 0.904 66 L HN 0.344 nan 8.230 nan 0.000 0.435 67 E N -0.728 119.525 120.200 0.089 0.000 2.285 67 E HA -0.096 4.255 4.350 0.002 0.000 0.194 67 E C 1.898 178.552 176.600 0.090 0.000 0.997 67 E CA 1.211 57.672 56.400 0.101 0.000 0.845 67 E CB 0.071 29.815 29.700 0.074 0.000 0.782 67 E HN 0.443 nan 8.360 nan 0.000 0.491 68 T N 1.292 115.940 114.554 0.157 0.000 3.035 68 T HA -0.032 4.319 4.350 0.002 0.000 0.259 68 T C 1.737 176.679 174.700 0.402 0.000 1.078 68 T CA 0.038 62.249 62.100 0.185 0.000 1.132 68 T CB -0.024 68.987 68.868 0.239 0.000 0.900 68 T HN 0.010 nan 8.240 nan 0.000 0.480 69 L N 3.153 124.693 121.223 0.529 0.000 1.997 69 L HA -0.065 4.277 4.340 0.002 0.000 0.216 69 L C -0.692 176.380 176.870 0.336 0.000 1.074 69 L CA 2.176 57.319 54.840 0.504 0.000 0.763 69 L CB -1.289 40.911 42.059 0.236 0.000 0.890 69 L HN 0.134 nan 8.230 nan 0.000 0.434 70 P HA -0.162 nan 4.420 nan 0.000 0.220 70 P C 2.062 179.447 177.300 0.142 0.000 1.148 70 P CA 1.467 64.659 63.100 0.153 0.000 0.803 70 P CB -0.031 31.736 31.700 0.112 0.000 0.782 71 L N -2.852 118.440 121.223 0.116 0.000 2.156 71 L HA -0.018 4.324 4.340 0.002 0.000 0.208 71 L C 2.679 179.564 176.870 0.025 0.000 1.095 71 L CA 1.248 56.098 54.840 0.018 0.000 0.770 71 L CB -0.857 41.136 42.059 -0.109 0.000 0.914 71 L HN -0.034 nan 8.230 nan 0.000 0.439 72 W N 0.328 121.676 121.300 0.080 0.000 2.381 72 W HA -0.110 4.551 4.660 0.002 0.000 0.301 72 W C 2.757 179.318 176.519 0.071 0.000 1.205 72 W CA 0.202 57.591 57.345 0.073 0.000 1.285 72 W CB -0.019 29.520 29.460 0.132 0.000 1.133 72 W HN -0.052 nan 8.180 nan 0.000 0.521 73 R N 0.209 120.897 120.500 0.313 0.000 2.091 73 R HA -0.135 4.206 4.340 0.002 0.000 0.238 73 R C 2.127 178.517 176.300 0.150 0.000 1.136 73 R CA 1.625 57.841 56.100 0.192 0.000 0.959 73 R CB -1.759 28.626 30.300 0.143 0.000 0.856 73 R HN 0.244 nan 8.270 nan 0.000 0.437 74 A N 1.191 124.096 122.820 0.142 0.000 1.902 74 A HA -0.133 4.188 4.320 0.002 0.000 0.217 74 A C 2.206 179.882 177.584 0.153 0.000 1.181 74 A CA 1.222 53.338 52.037 0.131 0.000 0.623 74 A CB -0.516 18.556 19.000 0.120 0.000 0.818 74 A HN 0.227 nan 8.150 nan 0.000 0.443 75 L N 0.184 121.501 121.223 0.157 0.000 2.027 75 L HA -0.124 4.217 4.340 0.002 0.000 0.206 75 L C 2.111 179.016 176.870 0.059 0.000 1.074 75 L CA 2.430 57.325 54.840 0.091 0.000 0.745 75 L CB -0.824 41.245 42.059 0.017 0.000 0.898 75 L HN 0.522 nan 8.230 nan 0.000 0.433 76 E N -0.952 119.322 120.200 0.122 0.000 2.085 76 E HA -0.247 4.104 4.350 0.002 0.000 0.194 76 E C 2.252 178.883 176.600 0.052 0.000 0.994 76 E CA 1.434 57.888 56.400 0.089 0.000 0.801 76 E CB -0.254 29.508 29.700 0.104 0.000 0.743 76 E HN 0.595 nan 8.360 nan 0.000 0.453 77 S N 0.354 116.092 115.700 0.064 0.000 2.356 77 S HA -0.144 4.327 4.470 0.002 0.000 0.223 77 S C 1.960 176.582 174.600 0.036 0.000 1.032 77 S CA 0.850 59.080 58.200 0.051 0.000 1.005 77 S CB 0.004 63.241 63.200 0.062 0.000 0.867 77 S HN 0.099 nan 8.310 nan 0.000 0.449 78 R N 0.890 121.414 120.500 0.039 0.000 2.120 78 R HA -0.036 4.306 4.340 0.002 0.000 0.234 78 R C 2.528 178.804 176.300 -0.039 0.000 1.123 78 R CA 1.461 57.570 56.100 0.016 0.000 0.975 78 R CB -1.684 28.638 30.300 0.036 0.000 0.866 78 R HN 0.778 nan 8.270 nan 0.000 0.446 79 C N -0.729 118.537 119.300 -0.057 0.000 2.906 79 C HA 0.340 4.801 4.460 0.002 0.000 0.274 79 C C 0.202 175.174 174.990 -0.030 0.000 1.257 79 C CA -0.617 58.359 59.018 -0.069 0.000 1.695 79 C CB -0.606 27.072 27.740 -0.102 0.000 1.958 79 C HN 0.485 nan 8.230 nan 0.000 0.619 80 E N 0.433 120.629 120.200 -0.008 0.000 2.297 80 E HA -0.253 4.098 4.350 0.002 0.000 0.228 80 E C -0.017 176.589 176.600 0.010 0.000 1.213 80 E CA 0.726 57.130 56.400 0.006 0.000 0.712 80 E CB -1.044 28.659 29.700 0.006 0.000 1.202 80 E HN 0.885 nan 8.360 nan 0.000 0.376 81 R N 0.620 121.127 120.500 0.011 0.000 2.515 81 R HA 0.282 4.623 4.340 0.002 0.000 0.278 81 R C -0.934 175.376 176.300 0.016 0.000 1.107 81 R CA -0.764 55.346 56.100 0.016 0.000 0.945 81 R CB 1.166 31.465 30.300 -0.002 0.000 1.219 81 R HN -0.022 nan 8.270 nan 0.000 0.434 82 R N 4.353 124.859 120.500 0.011 0.000 2.442 82 R HA 0.174 4.515 4.340 0.002 0.000 0.291 82 R C 0.488 176.735 176.300 -0.089 0.000 1.069 82 R CA 0.069 56.129 56.100 -0.066 0.000 1.022 82 R CB 0.780 31.001 30.300 -0.133 0.000 0.976 82 R HN 0.587 nan 8.270 nan 0.000 0.443 83 L N 2.595 123.751 121.223 -0.111 0.000 2.642 83 L HA 0.258 4.599 4.340 0.002 0.000 0.233 83 L C 0.253 177.011 176.870 -0.187 0.000 1.077 83 L CA 0.161 54.940 54.840 -0.102 0.000 0.879 83 L CB 0.428 42.507 42.059 0.032 0.000 1.151 83 L HN 0.460 nan 8.230 nan 0.000 0.495 84 I N -0.007 120.393 120.570 -0.283 0.000 2.354 84 I HA 0.301 4.472 4.170 0.002 0.000 0.292 84 I C -0.759 175.198 176.117 -0.266 0.000 0.989 84 I CA -0.267 60.901 61.300 -0.220 0.000 1.188 84 I CB 0.959 38.820 38.000 -0.232 0.000 1.342 84 I HN 0.047 nan 8.210 nan 0.000 0.457 85 H N 3.557 122.666 119.070 0.065 0.000 2.589 85 H HA 0.375 4.932 4.556 0.002 0.000 0.335 85 H C -0.623 174.749 175.328 0.073 0.000 1.019 85 H CA -0.662 55.442 56.048 0.094 0.000 1.213 85 H CB 1.327 31.185 29.762 0.161 0.000 1.472 85 H HN 0.373 nan 8.280 nan 0.000 0.508 86 E N 3.007 123.293 120.200 0.143 0.000 2.104 86 E HA 0.092 4.444 4.350 0.002 0.000 0.278 86 E C 0.703 177.408 176.600 0.176 0.000 1.127 86 E CA 0.017 56.487 56.400 0.116 0.000 0.897 86 E CB 0.127 29.867 29.700 0.066 0.000 1.043 86 E HN 0.680 nan 8.360 nan 0.000 0.410 87 I N 0.024 120.719 120.570 0.209 0.000 4.227 87 I HA 0.481 4.652 4.170 0.002 0.000 0.334 87 I C 0.780 177.071 176.117 0.290 0.000 1.341 87 I CA -0.255 61.203 61.300 0.263 0.000 1.123 87 I CB 0.390 38.520 38.000 0.216 0.000 1.097 87 I HN 0.425 nan 8.210 nan 0.000 0.399 88 G N 1.444 110.404 108.800 0.266 0.000 2.663 88 G HA2 -0.064 3.897 3.960 0.002 0.000 0.686 88 G HA3 -0.064 3.897 3.960 0.002 0.000 0.686 88 G C -0.685 174.427 174.900 0.353 0.000 1.246 88 G CA -0.144 45.117 45.100 0.269 0.000 0.795 88 G HN 0.376 nan 8.290 nan 0.000 0.627 89 S N -0.288 115.608 115.700 0.326 0.000 2.707 89 S HA 0.618 5.089 4.470 0.002 0.000 0.312 89 S C -0.560 174.228 174.600 0.314 0.000 1.116 89 S CA -0.555 57.882 58.200 0.394 0.000 1.078 89 S CB 1.013 64.422 63.200 0.349 0.000 0.997 89 S HN 1.653 nan 8.310 nan 0.000 0.477 90 L N 6.145 127.600 121.223 0.385 0.000 2.287 90 L HA 0.762 5.103 4.340 0.002 0.000 0.287 90 L C -1.798 175.387 176.870 0.524 0.000 1.022 90 L CA -0.184 54.818 54.840 0.270 0.000 0.814 90 L CB 0.596 42.700 42.059 0.075 0.000 1.217 90 L HN 0.697 nan 8.230 nan 0.000 0.420 91 W N 7.249 128.423 121.300 -0.210 0.000 2.471 91 W HA 0.576 5.237 4.660 0.002 0.000 0.318 91 W C -0.723 175.654 176.519 -0.236 0.000 1.034 91 W CA -1.009 56.226 57.345 -0.184 0.000 1.224 91 W CB 1.333 30.372 29.460 -0.702 0.000 1.335 91 W HN 0.441 nan 8.180 nan 0.000 0.452 92 F N 0.931 120.885 119.950 0.007 0.000 2.685 92 F HA 0.940 5.468 4.527 0.002 0.000 0.315 92 F C 0.269 175.945 175.800 -0.206 0.000 1.126 92 F CA -0.935 56.953 58.000 -0.188 0.000 0.950 92 F CB 1.217 40.087 39.000 -0.217 0.000 1.360 92 F HN 0.696 nan 8.300 nan 0.000 0.469 93 G N 0.691 109.237 108.800 -0.423 0.000 2.204 93 G HA2 0.042 4.004 3.960 0.002 0.000 0.153 93 G HA3 0.042 4.004 3.960 0.002 0.000 0.153 93 G C -1.817 172.645 174.900 -0.730 0.000 1.295 93 G CA -0.297 44.091 45.100 -1.185 0.000 1.257 93 G HN 0.989 nan 8.290 nan 0.000 0.495 94 D N 1.895 122.003 120.400 -0.488 0.000 2.336 94 D HA 0.405 5.046 4.640 0.002 0.000 0.249 94 D C 1.983 178.228 176.300 -0.092 0.000 1.213 94 D CA 0.671 54.602 54.000 -0.116 0.000 0.870 94 D CB 1.008 41.803 40.800 -0.009 0.000 1.076 94 D HN 0.605 nan 8.370 nan 0.000 0.483 95 T N 0.405 114.950 114.554 -0.014 0.000 3.098 95 T HA -0.067 4.284 4.350 0.002 0.000 0.266 95 T C 0.654 175.354 174.700 0.000 0.000 1.145 95 T CA 0.581 62.685 62.100 0.006 0.000 1.092 95 T CB 0.275 69.269 68.868 0.209 0.000 0.908 95 T HN 0.284 nan 8.240 nan 0.000 0.526 96 D N 0.276 120.681 120.400 0.009 0.000 2.479 96 D HA 0.203 4.844 4.640 0.002 0.000 0.216 96 D C 0.603 176.908 176.300 0.007 0.000 1.110 96 D CA -0.169 53.839 54.000 0.013 0.000 0.841 96 D CB 0.532 41.351 40.800 0.031 0.000 1.040 96 D HN 0.314 nan 8.370 nan 0.000 0.505 97 V N 1.905 121.824 119.914 0.009 0.000 2.673 97 V HA 0.015 4.136 4.120 0.002 0.000 0.303 97 V C -0.086 176.028 176.094 0.033 0.000 1.046 97 V CA 0.077 62.392 62.300 0.025 0.000 1.126 97 V CB 1.208 33.054 31.823 0.038 0.000 0.934 97 V HN -0.201 nan 8.190 nan 0.000 0.487 98 V N 7.190 127.117 119.914 0.022 0.000 2.394 98 V HA 0.622 4.743 4.120 0.002 0.000 0.282 98 V C 0.383 176.480 176.094 0.005 0.000 1.031 98 V CA 0.286 62.596 62.300 0.017 0.000 0.881 98 V CB 1.509 33.335 31.823 0.005 0.000 0.982 98 V HN 1.147 nan 8.190 nan 0.000 0.451 99 T N 0.542 115.097 114.554 0.001 0.000 2.831 99 T HA 0.312 4.663 4.350 0.002 0.000 0.287 99 T C 0.821 175.455 174.700 -0.110 0.000 1.070 99 T CA -0.407 61.655 62.100 -0.063 0.000 1.010 99 T CB 1.466 70.277 68.868 -0.096 0.000 1.264 99 T HN 0.511 nan 8.240 nan 0.000 0.532 100 N N -0.006 118.600 118.700 -0.157 0.000 2.520 100 N HA -0.089 4.652 4.740 0.002 0.000 0.185 100 N C 1.078 176.435 175.510 -0.255 0.000 1.068 100 N CA 1.112 54.050 53.050 -0.187 0.000 0.911 100 N CB -0.357 38.003 38.487 -0.211 0.000 0.961 100 N HN 0.798 nan 8.380 nan 0.000 0.446 101 E N -0.248 119.739 120.200 -0.355 0.000 2.400 101 E HA 0.264 4.615 4.350 0.002 0.000 0.195 101 E C 0.690 177.127 176.600 -0.272 0.000 1.012 101 E CA 0.481 56.562 56.400 -0.532 0.000 0.875 101 E CB 0.117 29.023 29.700 -1.324 0.000 0.859 101 E HN 0.431 nan 8.360 nan 0.000 0.498 102 G N -0.208 108.523 108.800 -0.115 0.000 2.297 102 G HA2 -0.151 3.810 3.960 0.002 0.000 0.209 102 G HA3 -0.151 3.810 3.960 0.002 0.000 0.209 102 G C -1.385 173.555 174.900 0.068 0.000 1.267 102 G CA -0.265 44.855 45.100 0.034 0.000 1.127 102 G HN 0.261 nan 8.290 nan 0.000 0.498 103 Q N -0.546 119.284 119.800 0.051 0.000 2.305 103 Q HA 0.603 4.944 4.340 0.002 0.000 0.271 103 Q C 0.990 176.944 176.000 -0.077 0.000 1.046 103 Q CA -0.816 54.948 55.803 -0.064 0.000 0.798 103 Q CB 1.963 30.701 28.738 0.001 0.000 1.286 103 Q HN 0.548 nan 8.270 nan 0.000 0.435 104 I N 1.407 121.782 120.570 -0.325 0.000 2.099 104 I HA -0.317 3.854 4.170 0.002 0.000 0.239 104 I C 2.221 178.458 176.117 0.200 0.000 1.066 104 I CA 1.878 63.149 61.300 -0.048 0.000 1.324 104 I CB -0.429 37.418 38.000 -0.254 0.000 1.037 104 I HN 0.759 nan 8.210 nan 0.000 0.401 105 S N 1.281 117.062 115.700 0.135 0.000 2.359 105 S HA -0.199 4.273 4.470 0.002 0.000 0.223 105 S C 2.195 176.833 174.600 0.063 0.000 1.039 105 S CA 1.404 59.679 58.200 0.124 0.000 1.042 105 S CB -1.694 61.548 63.200 0.071 0.000 0.915 105 S HN 0.529 nan 8.310 nan 0.000 0.439 106 G N 1.093 109.923 108.800 0.051 0.000 2.422 106 G HA2 -0.125 3.837 3.960 0.002 0.000 0.218 106 G HA3 -0.125 3.837 3.960 0.002 0.000 0.218 106 G C 1.486 176.403 174.900 0.028 0.000 1.146 106 G CA 1.399 46.519 45.100 0.034 0.000 0.769 106 G HN 0.561 nan 8.290 nan 0.000 0.547 107 T N 1.430 116.032 114.554 0.079 0.000 2.821 107 T HA 0.102 4.454 4.350 0.002 0.000 0.267 107 T C 2.804 177.397 174.700 -0.179 0.000 1.046 107 T CA 1.261 63.376 62.100 0.024 0.000 1.139 107 T CB -0.269 68.708 68.868 0.183 0.000 0.871 107 T HN 0.358 nan 8.240 nan 0.000 0.454 108 A N 1.342 124.058 122.820 -0.175 0.000 1.972 108 A HA 0.168 4.489 4.320 0.002 0.000 0.219 108 A C 2.580 180.012 177.584 -0.254 0.000 1.169 108 A CA 1.727 53.505 52.037 -0.432 0.000 0.635 108 A CB -0.911 17.994 19.000 -0.160 0.000 0.810 108 A HN 0.498 nan 8.150 nan 0.000 0.446 109 A N -1.245 121.506 122.820 -0.116 0.000 1.898 109 A HA -0.057 4.264 4.320 0.002 0.000 0.216 109 A C 2.148 179.686 177.584 -0.078 0.000 1.181 109 A CA 1.832 53.827 52.037 -0.070 0.000 0.620 109 A CB -0.448 18.527 19.000 -0.041 0.000 0.819 109 A HN 0.392 nan 8.150 nan 0.000 0.442 110 M N -0.576 118.967 119.600 -0.095 0.000 2.086 110 M HA -0.097 4.384 4.480 0.002 0.000 0.261 110 M C 2.241 178.456 176.300 -0.141 0.000 1.067 110 M CA 1.641 56.878 55.300 -0.104 0.000 1.116 110 M CB -1.061 31.486 32.600 -0.089 0.000 1.348 110 M HN 0.470 nan 8.290 nan 0.000 0.407 111 M N -0.432 119.055 119.600 -0.189 0.000 2.108 111 M HA -0.248 4.233 4.480 0.002 0.000 0.261 111 M C 1.543 177.831 176.300 -0.019 0.000 1.066 111 M CA 1.487 56.695 55.300 -0.153 0.000 1.107 111 M CB -0.798 31.628 32.600 -0.291 0.000 1.356 111 M HN 0.167 nan 8.290 nan 0.000 0.406 112 D N 0.543 120.956 120.400 0.022 0.000 2.092 112 D HA -0.189 4.452 4.640 0.002 0.000 0.193 112 D C 1.818 178.115 176.300 -0.005 0.000 0.994 112 D CA 1.367 55.401 54.000 0.058 0.000 0.828 112 D CB -0.397 40.429 40.800 0.044 0.000 0.963 112 D HN 0.352 nan 8.370 nan 0.000 0.450 113 K N 0.509 120.886 120.400 -0.038 0.000 2.032 113 K HA -0.096 4.225 4.320 0.002 0.000 0.209 113 K C 1.933 178.491 176.600 -0.069 0.000 1.048 113 K CA 0.901 57.157 56.287 -0.052 0.000 0.927 113 K CB -0.140 32.322 32.500 -0.063 0.000 0.712 113 K HN 0.127 nan 8.250 nan 0.000 0.441 114 L N 0.902 122.057 121.223 -0.113 0.000 2.591 114 L HA 0.074 4.415 4.340 0.002 0.000 0.228 114 L C 0.322 177.152 176.870 -0.065 0.000 1.133 114 L CA -0.018 54.732 54.840 -0.151 0.000 0.880 114 L CB 0.139 41.980 42.059 -0.364 0.000 1.033 114 L HN 0.154 nan 8.230 nan 0.000 0.450 115 S N -0.650 115.034 115.700 -0.026 0.000 3.561 115 S HA -0.123 4.348 4.470 0.002 0.000 0.318 115 S C 0.335 174.956 174.600 0.034 0.000 1.181 115 S CA 0.154 58.358 58.200 0.008 0.000 0.916 115 S CB -1.556 61.651 63.200 0.012 0.000 0.966 115 S HN 0.176 nan 8.310 nan 0.000 0.550 116 V N 3.253 123.191 119.914 0.039 0.000 2.455 116 V HA 0.211 4.332 4.120 0.002 0.000 0.273 116 V C 1.109 177.271 176.094 0.114 0.000 1.045 116 V CA -0.415 61.931 62.300 0.076 0.000 0.976 116 V CB 0.618 32.469 31.823 0.047 0.000 0.993 116 V HN 0.555 nan 8.190 nan 0.000 0.475 117 R N 5.274 125.821 120.500 0.078 0.000 2.694 117 R HA 0.502 4.843 4.340 0.002 0.000 0.268 117 R C -0.746 175.639 176.300 0.142 0.000 1.061 117 R CA -0.279 55.845 56.100 0.041 0.000 1.133 117 R CB 0.448 30.755 30.300 0.012 0.000 1.020 117 R HN 0.756 nan 8.270 nan 0.000 0.475 118 Y N -2.770 117.534 120.300 0.008 0.000 2.662 118 Y HA 0.392 4.943 4.550 0.002 0.000 0.334 118 Y C -1.820 174.160 175.900 0.133 0.000 1.185 118 Y CA -1.379 56.751 58.100 0.051 0.000 1.074 118 Y CB 1.279 39.697 38.460 -0.070 0.000 1.330 118 Y HN 0.667 nan 8.280 nan 0.000 0.458 119 E N 2.213 122.607 120.200 0.324 0.000 2.179 119 E HA 0.142 4.493 4.350 0.002 0.000 0.275 119 E C -1.634 175.257 176.600 0.484 0.000 0.945 119 E CA -0.850 55.711 56.400 0.268 0.000 0.792 119 E CB 2.073 31.905 29.700 0.221 0.000 1.125 119 E HN 0.658 nan 8.360 nan 0.000 0.397 120 W N 5.645 127.110 121.300 0.274 0.000 2.417 120 W HA 0.415 5.076 4.660 0.002 0.000 0.317 120 W C -1.561 175.095 176.519 0.229 0.000 1.121 120 W CA -0.446 57.097 57.345 0.329 0.000 1.208 120 W CB 0.700 30.330 29.460 0.283 0.000 1.253 120 W HN 0.450 nan 8.180 nan 0.000 0.533 121 L N 6.110 127.156 121.223 -0.295 0.000 2.370 121 L HA 0.452 4.794 4.340 0.002 0.000 0.266 121 L C 0.176 176.964 176.870 -0.137 0.000 1.002 121 L CA -1.219 53.559 54.840 -0.103 0.000 0.818 121 L CB 2.050 44.095 42.059 -0.024 0.000 1.325 121 L HN 0.232 nan 8.230 nan 0.000 0.418 122 K N 0.591 121.007 120.400 0.027 0.000 2.106 122 K HA 0.491 4.812 4.320 0.002 0.000 0.246 122 K C 0.756 177.378 176.600 0.036 0.000 0.987 122 K CA -0.358 55.975 56.287 0.076 0.000 0.904 122 K CB 1.590 34.158 32.500 0.112 0.000 1.071 122 K HN 0.689 nan 8.250 nan 0.000 0.453 123 A N 0.682 123.543 122.820 0.069 0.000 1.948 123 A HA -0.209 4.112 4.320 0.002 0.000 0.220 123 A C 2.195 179.783 177.584 0.006 0.000 1.177 123 A CA 2.773 54.840 52.037 0.050 0.000 0.636 123 A CB -0.763 18.284 19.000 0.078 0.000 0.815 123 A HN 0.795 nan 8.150 nan 0.000 0.449 124 T N -0.723 113.839 114.554 0.013 0.000 2.746 124 T HA -0.148 4.203 4.350 0.002 0.000 0.267 124 T C 1.561 176.242 174.700 -0.031 0.000 1.039 124 T CA 1.814 63.910 62.100 -0.006 0.000 1.142 124 T CB -0.554 68.316 68.868 0.003 0.000 0.866 124 T HN 0.515 nan 8.240 nan 0.000 0.444 125 D N 0.699 121.083 120.400 -0.027 0.000 2.117 125 D HA -0.016 4.625 4.640 0.002 0.000 0.198 125 D C 2.108 178.339 176.300 -0.116 0.000 0.982 125 D CA 0.959 54.923 54.000 -0.061 0.000 0.828 125 D CB -0.274 40.514 40.800 -0.020 0.000 0.967 125 D HN 0.466 nan 8.370 nan 0.000 0.464 126 I N 1.307 121.842 120.570 -0.058 0.000 2.226 126 I HA -0.230 3.941 4.170 0.002 0.000 0.245 126 I C 2.287 178.430 176.117 0.044 0.000 1.100 126 I CA 1.155 62.459 61.300 0.006 0.000 1.374 126 I CB -0.166 37.707 38.000 -0.213 0.000 1.057 126 I HN -0.028 nan 8.210 nan 0.000 0.413 127 E N 0.320 120.515 120.200 -0.009 0.000 2.072 127 E HA -0.212 4.139 4.350 0.002 0.000 0.190 127 E C 2.279 178.841 176.600 -0.063 0.000 0.982 127 E CA 0.656 57.067 56.400 0.018 0.000 0.803 127 E CB -0.168 29.530 29.700 -0.002 0.000 0.755 127 E HN 0.356 nan 8.360 nan 0.000 0.453 128 R N 1.361 121.795 120.500 -0.111 0.000 2.070 128 R HA -0.121 4.220 4.340 0.002 0.000 0.233 128 R C 2.229 178.388 176.300 -0.235 0.000 1.137 128 R CA 1.462 57.475 56.100 -0.145 0.000 0.945 128 R CB 0.018 30.241 30.300 -0.128 0.000 0.845 128 R HN 0.059 nan 8.270 nan 0.000 0.430 129 R N -1.051 119.198 120.500 -0.419 0.000 2.093 129 R HA -0.045 4.296 4.340 0.002 0.000 0.224 129 R C 1.563 177.431 176.300 -0.720 0.000 1.101 129 R CA 1.261 56.940 56.100 -0.702 0.000 0.979 129 R CB 0.012 29.614 30.300 -1.162 0.000 0.877 129 R HN 0.243 nan 8.270 nan 0.000 0.441 130 F N -1.448 118.491 119.950 -0.019 0.000 2.678 130 F HA 0.393 4.921 4.527 0.002 0.000 0.305 130 F C 1.375 177.032 175.800 -0.238 0.000 1.090 130 F CA 0.135 58.094 58.000 -0.068 0.000 1.272 130 F CB 0.709 39.750 39.000 0.068 0.000 1.060 130 F HN 0.157 nan 8.300 nan 0.000 0.576 131 G N 0.149 108.895 108.800 -0.089 0.000 2.157 131 G HA2 -0.294 3.667 3.960 0.002 0.000 0.248 131 G HA3 -0.294 3.667 3.960 0.002 0.000 0.248 131 G C 0.218 174.963 174.900 -0.259 0.000 0.979 131 G CA -0.486 44.502 45.100 -0.187 0.000 0.650 131 G HN 0.191 nan 8.290 nan 0.000 0.529 132 F N 0.880 120.748 119.950 -0.136 0.000 2.450 132 F HA 0.689 5.217 4.527 0.002 0.000 0.339 132 F C 1.303 177.016 175.800 -0.144 0.000 1.146 132 F CA 0.061 57.952 58.000 -0.182 0.000 1.267 132 F CB 0.621 39.484 39.000 -0.229 0.000 1.178 132 F HN -0.044 nan 8.300 nan 0.000 0.585 133 R N -0.118 120.413 120.500 0.053 0.000 2.836 133 R HA 0.428 4.769 4.340 0.002 0.000 0.269 133 R C 0.182 176.514 176.300 0.053 0.000 1.010 133 R CA -0.682 55.416 56.100 -0.004 0.000 0.930 133 R CB 1.312 31.560 30.300 -0.086 0.000 1.218 133 R HN 0.764 nan 8.270 nan 0.000 0.473 134 G N 1.070 109.878 108.800 0.013 0.000 2.258 134 G HA2 -0.269 3.692 3.960 0.002 0.000 0.274 134 G HA3 -0.269 3.692 3.960 0.002 0.000 0.274 134 G C -0.023 174.932 174.900 0.092 0.000 1.021 134 G CA 0.491 45.611 45.100 0.034 0.000 0.798 134 G HN 0.301 nan 8.290 nan 0.000 0.507 135 L N 0.907 122.134 121.223 0.007 0.000 2.395 135 L HA 0.364 4.705 4.340 0.002 0.000 0.269 135 L C -1.269 175.475 176.870 -0.211 0.000 1.133 135 L CA -2.079 52.683 54.840 -0.130 0.000 0.812 135 L CB 0.581 42.626 42.059 -0.022 0.000 1.125 135 L HN -0.036 nan 8.230 nan 0.000 0.452 136 P HA 0.024 nan 4.420 nan 0.000 0.268 136 P C 0.016 177.197 177.300 -0.198 0.000 1.204 136 P CA -0.373 62.505 63.100 -0.369 0.000 0.768 136 P CB 0.681 32.027 31.700 -0.589 0.000 0.842 137 R N 2.637 123.092 120.500 -0.077 0.000 2.249 137 R HA -0.127 4.214 4.340 0.002 0.000 0.230 137 R C 1.232 177.569 176.300 0.061 0.000 1.121 137 R CA 1.432 57.532 56.100 -0.000 0.000 0.997 137 R CB -0.819 29.484 30.300 0.005 0.000 0.867 137 R HN 0.560 nan 8.270 nan 0.000 0.465 138 D N -1.920 118.526 120.400 0.076 0.000 2.339 138 D HA -0.105 4.537 4.640 0.002 0.000 0.217 138 D C -0.286 176.199 176.300 0.308 0.000 1.050 138 D CA -0.216 53.882 54.000 0.164 0.000 0.856 138 D CB -0.171 40.716 40.800 0.145 0.000 0.922 138 D HN -0.006 nan 8.370 nan 0.000 0.518 139 Y N 1.826 122.184 120.300 0.095 0.000 2.411 139 Y HA 0.340 4.891 4.550 0.002 0.000 0.333 139 Y C 0.988 176.954 175.900 0.110 0.000 1.186 139 Y CA -0.740 57.431 58.100 0.119 0.000 1.381 139 Y CB 0.555 39.106 38.460 0.153 0.000 1.273 139 Y HN -0.024 nan 8.280 nan 0.000 0.546 140 E N 0.190 120.507 120.200 0.196 0.000 2.460 140 E HA 0.773 5.124 4.350 0.002 0.000 0.277 140 E C -0.590 175.891 176.600 -0.198 0.000 1.010 140 E CA -0.953 55.466 56.400 0.032 0.000 0.838 140 E CB 2.783 32.632 29.700 0.247 0.000 1.448 140 E HN 0.709 nan 8.360 nan 0.000 0.462 141 G N -0.034 108.346 108.800 -0.700 0.000 2.341 141 G HA2 0.463 4.425 3.960 0.002 0.000 0.299 141 G HA3 0.463 4.425 3.960 0.002 0.000 0.299 141 G C -2.013 172.318 174.900 -0.949 0.000 1.274 141 G CA -0.641 44.011 45.100 -0.746 0.000 0.853 141 G HN 0.385 nan 8.290 nan 0.000 0.493 142 F N -1.491 118.235 119.950 -0.374 0.000 2.629 142 F HA 0.902 5.430 4.527 0.002 0.000 0.316 142 F C -1.302 174.534 175.800 0.061 0.000 1.081 142 F CA -1.883 56.045 58.000 -0.120 0.000 0.954 142 F CB 2.002 41.004 39.000 0.004 0.000 1.337 142 F HN 0.580 nan 8.300 nan 0.000 0.474 143 L N 2.740 124.247 121.223 0.473 0.000 2.343 143 L HA 0.482 4.823 4.340 0.002 0.000 0.278 143 L C -0.994 176.136 176.870 0.433 0.000 0.996 143 L CA -0.387 54.678 54.840 0.374 0.000 0.831 143 L CB 1.547 43.802 42.059 0.327 0.000 1.232 143 L HN 0.765 nan 8.230 nan 0.000 0.413 144 Q N 7.217 127.251 119.800 0.390 0.000 2.390 144 Q HA 0.361 4.702 4.340 0.002 0.000 0.249 144 Q C -2.074 174.040 176.000 0.190 0.000 0.996 144 Q CA -2.153 53.798 55.803 0.248 0.000 0.899 144 Q CB 1.790 30.610 28.738 0.137 0.000 1.216 144 Q HN 0.515 nan 8.270 nan 0.000 0.465 145 P HA -0.100 nan 4.420 nan 0.000 0.225 145 P C -0.053 177.306 177.300 0.099 0.000 1.148 145 P CA 0.906 64.093 63.100 0.145 0.000 0.779 145 P CB 0.555 32.333 31.700 0.131 0.000 0.780 146 D N -0.083 120.348 120.400 0.051 0.000 2.339 146 D HA 0.064 4.705 4.640 0.002 0.000 0.217 146 D C 1.315 177.579 176.300 -0.061 0.000 1.050 146 D CA 0.185 54.173 54.000 -0.019 0.000 0.856 146 D CB -0.100 40.661 40.800 -0.064 0.000 0.922 146 D HN 0.142 nan 8.370 nan 0.000 0.518 147 G N 0.565 109.374 108.800 0.014 0.000 2.353 147 G HA2 0.362 4.323 3.960 0.002 0.000 0.239 147 G HA3 0.362 4.323 3.960 0.002 0.000 0.239 147 G C 0.387 175.319 174.900 0.053 0.000 1.295 147 G CA -0.032 45.080 45.100 0.019 0.000 0.884 147 G HN 0.144 nan 8.290 nan 0.000 0.537 148 G N -0.591 108.166 108.800 -0.071 0.000 2.537 148 G HA2 0.617 4.578 3.960 0.002 0.000 0.308 148 G HA3 0.617 4.578 3.960 0.002 0.000 0.308 148 G C -0.812 174.185 174.900 0.162 0.000 1.237 148 G CA -0.381 44.749 45.100 0.050 0.000 0.968 148 G HN 0.731 nan 8.290 nan 0.000 0.481 149 T N -0.457 114.246 114.554 0.249 0.000 2.863 149 T HA 0.586 4.937 4.350 0.002 0.000 0.285 149 T C -0.976 173.882 174.700 0.263 0.000 1.009 149 T CA -0.387 61.901 62.100 0.314 0.000 0.989 149 T CB 0.900 69.977 68.868 0.348 0.000 1.004 149 T HN 0.240 nan 8.240 nan 0.000 0.455 150 I N 3.931 124.576 120.570 0.125 0.000 2.377 150 I HA 0.335 4.506 4.170 0.002 0.000 0.293 150 I C 0.164 176.146 176.117 -0.225 0.000 0.987 150 I CA -0.812 60.444 61.300 -0.074 0.000 1.185 150 I CB 1.565 39.468 38.000 -0.163 0.000 1.341 150 I HN 0.526 nan 8.210 nan 0.000 0.455 151 D N 5.710 125.799 120.400 -0.518 0.000 2.383 151 D HA 0.080 4.722 4.640 0.002 0.000 0.245 151 D C 0.975 176.974 176.300 -0.501 0.000 1.263 151 D CA 0.240 53.567 54.000 -1.122 0.000 0.936 151 D CB 0.913 40.998 40.800 -1.192 0.000 1.053 151 D HN 0.305 nan 8.370 nan 0.000 0.507 152 V N 5.337 124.986 119.914 -0.443 0.000 2.261 152 V HA -0.240 3.881 4.120 0.002 0.000 0.246 152 V C 2.502 178.544 176.094 -0.086 0.000 1.047 152 V CA 1.665 63.764 62.300 -0.335 0.000 1.015 152 V CB -0.328 31.184 31.823 -0.518 0.000 0.642 152 V HN 0.556 nan 8.190 nan 0.000 0.446 153 R N 0.077 120.485 120.500 -0.154 0.000 2.115 153 R HA -0.059 4.283 4.340 0.002 0.000 0.230 153 R C 2.420 178.657 176.300 -0.106 0.000 1.111 153 R CA 1.272 57.317 56.100 -0.091 0.000 0.976 153 R CB -0.715 29.517 30.300 -0.112 0.000 0.870 153 R HN 0.591 nan 8.270 nan 0.000 0.445 154 G N 0.066 108.746 108.800 -0.199 0.000 2.422 154 G HA2 -0.203 3.758 3.960 0.002 0.000 0.218 154 G HA3 -0.203 3.758 3.960 0.002 0.000 0.218 154 G C 1.314 176.190 174.900 -0.039 0.000 1.140 154 G CA 0.886 45.892 45.100 -0.156 0.000 0.775 154 G HN 0.204 nan 8.290 nan 0.000 0.545 155 T N 1.343 115.919 114.554 0.037 0.000 2.737 155 T HA -0.006 4.345 4.350 0.002 0.000 0.265 155 T C 2.431 177.211 174.700 0.134 0.000 1.038 155 T CA 0.772 62.965 62.100 0.155 0.000 1.144 155 T CB -0.191 68.914 68.868 0.395 0.000 0.866 155 T HN 0.134 nan 8.240 nan 0.000 0.434 156 L N 0.762 122.109 121.223 0.207 0.000 2.046 156 L HA -0.082 4.259 4.340 0.002 0.000 0.208 156 L C 3.061 180.150 176.870 0.365 0.000 1.077 156 L CA 1.225 56.241 54.840 0.294 0.000 0.747 156 L CB -0.689 41.630 42.059 0.432 0.000 0.896 156 L HN 0.239 nan 8.230 nan 0.000 0.432 157 A N 0.066 123.017 122.820 0.219 0.000 1.908 157 A HA -0.212 4.110 4.320 0.002 0.000 0.218 157 A C 2.534 180.187 177.584 0.116 0.000 1.181 157 A CA 1.873 53.992 52.037 0.136 0.000 0.627 157 A CB -0.735 18.218 19.000 -0.080 0.000 0.818 157 A HN 0.419 nan 8.150 nan 0.000 0.445 158 A N -0.210 122.619 122.820 0.016 0.000 1.858 158 A HA -0.064 4.257 4.320 0.002 0.000 0.216 158 A C 2.198 179.661 177.584 -0.201 0.000 1.190 158 A CA 1.585 53.562 52.037 -0.101 0.000 0.617 158 A CB -0.676 18.250 19.000 -0.123 0.000 0.827 158 A HN 0.477 nan 8.150 nan 0.000 0.443 159 L N -2.219 118.916 121.223 -0.146 0.000 2.046 159 L HA -0.141 4.200 4.340 0.002 0.000 0.208 159 L C 2.507 179.294 176.870 -0.139 0.000 1.077 159 L CA 1.645 56.356 54.840 -0.216 0.000 0.747 159 L CB -0.606 41.400 42.059 -0.087 0.000 0.896 159 L HN 0.506 nan 8.230 nan 0.000 0.432 160 F N 1.370 121.249 119.950 -0.119 0.000 2.069 160 F HA -0.298 4.231 4.527 0.002 0.000 0.298 160 F C 2.819 178.527 175.800 -0.153 0.000 1.113 160 F CA 2.267 60.174 58.000 -0.156 0.000 1.214 160 F CB -0.418 38.557 39.000 -0.042 0.000 0.978 160 F HN 0.169 nan 8.300 nan 0.000 0.474 161 T N -0.799 113.809 114.554 0.090 0.000 2.746 161 T HA -0.206 4.145 4.350 0.002 0.000 0.267 161 T C 2.095 176.679 174.700 -0.193 0.000 1.039 161 T CA 1.733 63.818 62.100 -0.025 0.000 1.142 161 T CB -1.055 67.840 68.868 0.045 0.000 0.866 161 T HN 0.390 nan 8.240 nan 0.000 0.444 162 L N 1.086 122.123 121.223 -0.309 0.000 2.056 162 L HA 0.056 4.397 4.340 0.002 0.000 0.207 162 L C 3.367 180.089 176.870 -0.246 0.000 1.078 162 L CA 1.240 55.826 54.840 -0.423 0.000 0.749 162 L CB -0.807 40.623 42.059 -1.050 0.000 0.901 162 L HN 0.385 nan 8.230 nan 0.000 0.433 163 A N -0.416 122.256 122.820 -0.247 0.000 1.877 163 A HA -0.303 4.018 4.320 0.002 0.000 0.216 163 A C 2.270 179.743 177.584 -0.186 0.000 1.186 163 A CA 2.002 53.986 52.037 -0.087 0.000 0.620 163 A CB -0.664 18.236 19.000 -0.166 0.000 0.822 163 A HN 0.507 nan 8.150 nan 0.000 0.443 164 Q N -0.523 119.057 119.800 -0.367 0.000 2.050 164 Q HA -0.134 4.207 4.340 0.002 0.000 0.202 164 Q C 2.119 178.021 176.000 -0.163 0.000 0.980 164 Q CA 1.793 57.390 55.803 -0.344 0.000 0.840 164 Q CB -0.376 28.063 28.738 -0.498 0.000 0.898 164 Q HN 0.582 nan 8.270 nan 0.000 0.424 165 A N 0.447 123.192 122.820 -0.123 0.000 2.019 165 A HA -0.007 4.314 4.320 0.002 0.000 0.219 165 A C 2.113 179.686 177.584 -0.019 0.000 1.164 165 A CA 1.401 53.404 52.037 -0.057 0.000 0.644 165 A CB -0.650 18.322 19.000 -0.046 0.000 0.805 165 A HN 0.537 nan 8.150 nan 0.000 0.449 166 A N -1.985 120.839 122.820 0.007 0.000 2.238 166 A HA 0.413 4.734 4.320 0.002 0.000 0.208 166 A C 1.707 179.295 177.584 0.006 0.000 1.177 166 A CA 1.233 53.296 52.037 0.043 0.000 0.804 166 A CB -0.738 18.343 19.000 0.135 0.000 0.823 166 A HN 1.806 nan 8.150 nan 0.000 0.482 167 G N -2.276 106.511 108.800 -0.022 0.000 2.179 167 G HA2 0.144 4.105 3.960 0.002 0.000 0.220 167 G HA3 0.144 4.105 3.960 0.002 0.000 0.220 167 G C 0.411 175.296 174.900 -0.026 0.000 0.990 167 G CA 0.104 45.191 45.100 -0.021 0.000 0.646 167 G HN 1.508 nan 8.290 nan 0.000 0.517 168 A N 0.305 123.089 122.820 -0.060 0.000 2.445 168 A HA 0.629 4.950 4.320 0.002 0.000 0.242 168 A C 0.704 178.221 177.584 -0.112 0.000 1.075 168 A CA 1.219 53.208 52.037 -0.082 0.000 0.777 168 A CB 0.326 19.255 19.000 -0.119 0.000 1.013 168 A HN 0.769 nan 8.150 nan 0.000 0.493 169 T N 3.081 117.575 114.554 -0.100 0.000 2.744 169 T HA 0.490 4.841 4.350 0.002 0.000 0.291 169 T C -0.288 174.325 174.700 -0.144 0.000 0.957 169 T CA 0.129 62.174 62.100 -0.092 0.000 1.002 169 T CB -0.069 68.777 68.868 -0.037 0.000 0.919 169 T HN 0.409 nan 8.240 nan 0.000 0.468 170 L N 4.705 125.852 121.223 -0.126 0.000 2.298 170 L HA 0.566 4.907 4.340 0.002 0.000 0.284 170 L C 0.435 177.410 176.870 0.176 0.000 1.013 170 L CA -0.675 54.122 54.840 -0.072 0.000 0.824 170 L CB 1.095 42.877 42.059 -0.462 0.000 1.221 170 L HN 0.353 nan 8.230 nan 0.000 0.418 171 R N 2.465 123.126 120.500 0.268 0.000 2.480 171 R HA 0.808 5.149 4.340 0.002 0.000 0.306 171 R C -0.647 175.743 176.300 0.151 0.000 0.958 171 R CA -0.523 55.707 56.100 0.216 0.000 0.861 171 R CB 2.350 32.691 30.300 0.069 0.000 1.171 171 R HN 0.718 nan 8.270 nan 0.000 0.445 172 A N 0.744 123.630 122.820 0.109 0.000 2.282 172 A HA 0.704 5.025 4.320 0.002 0.000 0.324 172 A C 0.743 178.281 177.584 -0.078 0.000 1.119 172 A CA -0.179 51.761 52.037 -0.161 0.000 0.880 172 A CB 0.898 19.779 19.000 -0.198 0.000 1.294 172 A HN 0.829 nan 8.150 nan 0.000 0.493 173 G N -0.889 107.841 108.800 -0.116 0.000 2.225 173 G HA2 -0.196 3.765 3.960 0.002 0.000 0.267 173 G HA3 -0.196 3.765 3.960 0.002 0.000 0.267 173 G C -0.040 174.828 174.900 -0.053 0.000 1.024 173 G CA 0.946 46.012 45.100 -0.057 0.000 0.784 173 G HN 1.085 nan 8.290 nan 0.000 0.507 174 E N 0.231 120.381 120.200 -0.084 0.000 2.244 174 E HA 0.534 4.885 4.350 0.002 0.000 0.260 174 E C -0.388 176.158 176.600 -0.090 0.000 0.884 174 E CA -0.562 55.809 56.400 -0.048 0.000 0.777 174 E CB 1.020 30.724 29.700 0.008 0.000 1.197 174 E HN 0.074 nan 8.360 nan 0.000 0.416 175 T N 3.181 117.685 114.554 -0.084 0.000 2.744 175 T HA 0.239 4.590 4.350 0.002 0.000 0.291 175 T C -0.150 174.516 174.700 -0.057 0.000 0.957 175 T CA -0.527 61.504 62.100 -0.115 0.000 1.002 175 T CB 1.069 69.857 68.868 -0.132 0.000 0.919 175 T HN 0.240 nan 8.240 nan 0.000 0.468 176 V N 4.551 124.429 119.914 -0.060 0.000 2.555 176 V HA 0.183 4.304 4.120 0.002 0.000 0.286 176 V C 1.619 177.705 176.094 -0.013 0.000 1.044 176 V CA 0.287 62.581 62.300 -0.010 0.000 1.026 176 V CB 0.931 32.747 31.823 -0.011 0.000 0.981 176 V HN 1.173 nan 8.190 nan 0.000 0.480 177 T N 0.633 115.193 114.554 0.011 0.000 2.971 177 T HA 0.297 4.648 4.350 0.002 0.000 0.252 177 T C 0.295 175.011 174.700 0.026 0.000 1.022 177 T CA -0.018 62.090 62.100 0.013 0.000 0.980 177 T CB 0.483 69.356 68.868 0.009 0.000 1.044 177 T HN 0.632 nan 8.240 nan 0.000 0.501 178 E N 0.116 120.336 120.200 0.032 0.000 2.363 178 E HA 0.572 4.923 4.350 0.002 0.000 0.281 178 E C -2.108 174.517 176.600 0.042 0.000 0.953 178 E CA -0.827 55.594 56.400 0.036 0.000 0.778 178 E CB 1.880 31.598 29.700 0.029 0.000 1.220 178 E HN 0.238 nan 8.360 nan 0.000 0.431 179 L N 3.094 124.342 121.223 0.041 0.000 2.410 179 L HA 0.624 4.965 4.340 0.002 0.000 0.270 179 L C -1.105 175.788 176.870 0.038 0.000 0.983 179 L CA -1.094 53.771 54.840 0.042 0.000 0.822 179 L CB 2.130 44.213 42.059 0.041 0.000 1.285 179 L HN 0.311 nan 8.230 nan 0.000 0.409 180 V N 3.657 123.593 119.914 0.037 0.000 2.398 180 V HA 0.334 4.455 4.120 0.002 0.000 0.282 180 V C -2.214 173.899 176.094 0.031 0.000 1.014 180 V CA -1.237 61.084 62.300 0.034 0.000 0.838 180 V CB 1.655 33.495 31.823 0.028 0.000 1.018 180 V HN 0.561 nan 8.190 nan 0.000 0.432 181 P HA 0.522 nan 4.420 nan 0.000 0.277 181 P C -1.302 176.005 177.300 0.012 0.000 1.240 181 P CA 0.045 63.166 63.100 0.034 0.000 0.798 181 P CB 1.919 33.662 31.700 0.071 0.000 0.979 182 D N -0.270 120.046 120.400 -0.141 0.000 2.744 182 D HA 0.436 5.077 4.640 0.002 0.000 0.304 182 D C 0.855 176.700 176.300 -0.758 0.000 1.179 182 D CA -0.923 52.828 54.000 -0.416 0.000 1.024 182 D CB -0.093 40.590 40.800 -0.195 0.000 1.453 182 D HN 0.151 nan 8.370 nan 0.000 0.529 183 A N -0.697 121.605 122.820 -0.863 0.000 2.070 183 A HA -0.072 4.249 4.320 0.002 0.000 0.220 183 A C 0.986 178.441 177.584 -0.216 0.000 1.159 183 A CA 1.409 53.142 52.037 -0.507 0.000 0.656 183 A CB -0.540 18.323 19.000 -0.229 0.000 0.800 183 A HN 0.523 nan 8.150 nan 0.000 0.453 184 D N -1.540 118.755 120.400 -0.175 0.000 2.395 184 D HA 0.392 5.033 4.640 0.002 0.000 0.213 184 D C 0.895 177.154 176.300 -0.068 0.000 1.110 184 D CA 1.159 55.104 54.000 -0.092 0.000 0.835 184 D CB 0.792 41.551 40.800 -0.067 0.000 0.965 184 D HN 0.505 nan 8.370 nan 0.000 0.505 185 G N -0.586 108.167 108.800 -0.079 0.000 2.356 185 G HA2 0.197 4.158 3.960 0.002 0.000 0.266 185 G HA3 0.197 4.158 3.960 0.002 0.000 0.266 185 G C -1.810 173.072 174.900 -0.030 0.000 1.312 185 G CA -0.601 44.476 45.100 -0.039 0.000 0.922 185 G HN -0.020 nan 8.290 nan 0.000 0.480 186 V N 0.390 120.305 119.914 0.002 0.000 2.638 186 V HA 0.680 4.801 4.120 0.002 0.000 0.306 186 V C 0.008 176.126 176.094 0.039 0.000 1.052 186 V CA -0.723 61.587 62.300 0.017 0.000 0.885 186 V CB 1.738 33.577 31.823 0.026 0.000 0.999 186 V HN 0.883 nan 8.190 nan 0.000 0.424 187 S N 3.031 118.753 115.700 0.036 0.000 2.475 187 S HA 0.635 5.106 4.470 0.002 0.000 0.281 187 S C -0.292 174.348 174.600 0.066 0.000 1.198 187 S CA -0.480 57.749 58.200 0.049 0.000 1.063 187 S CB 1.446 64.663 63.200 0.028 0.000 0.972 187 S HN 0.498 nan 8.310 nan 0.000 0.486 188 V N 3.813 123.790 119.914 0.106 0.000 2.448 188 V HA 0.470 4.592 4.120 0.002 0.000 0.295 188 V C 0.020 176.194 176.094 0.132 0.000 1.025 188 V CA -0.583 61.796 62.300 0.131 0.000 0.859 188 V CB 1.875 33.812 31.823 0.190 0.000 0.988 188 V HN 0.880 nan 8.190 nan 0.000 0.431 189 T N 3.564 118.170 114.554 0.086 0.000 2.823 189 T HA 0.726 5.077 4.350 0.002 0.000 0.279 189 T C 0.109 174.850 174.700 0.068 0.000 0.998 189 T CA -0.463 61.669 62.100 0.053 0.000 0.994 189 T CB 1.783 70.665 68.868 0.022 0.000 0.960 189 T HN 0.926 nan 8.240 nan 0.000 0.448 190 T N -1.735 112.856 114.554 0.062 0.000 2.831 190 T HA 0.421 4.772 4.350 0.002 0.000 0.287 190 T C 0.284 174.998 174.700 0.023 0.000 1.070 190 T CA -0.799 61.337 62.100 0.061 0.000 1.010 190 T CB 1.405 70.352 68.868 0.132 0.000 1.264 190 T HN 0.438 nan 8.240 nan 0.000 0.532 191 D N -0.659 119.749 120.400 0.013 0.000 2.363 191 D HA 0.021 4.662 4.640 0.002 0.000 0.226 191 D C 1.296 177.599 176.300 0.005 0.000 1.020 191 D CA 0.252 54.253 54.000 0.002 0.000 0.892 191 D CB -0.058 40.738 40.800 -0.006 0.000 0.900 191 D HN 0.595 nan 8.370 nan 0.000 0.531 192 R N -0.944 119.565 120.500 0.016 0.000 2.453 192 R HA 0.457 4.798 4.340 0.002 0.000 0.233 192 R C 0.904 177.188 176.300 -0.028 0.000 0.895 192 R CA 0.398 56.506 56.100 0.012 0.000 1.028 192 R CB 1.555 31.881 30.300 0.045 0.000 1.255 192 R HN 0.216 nan 8.270 nan 0.000 0.571 193 G N 0.114 108.872 108.800 -0.070 0.000 2.348 193 G HA2 0.190 4.151 3.960 0.002 0.000 0.296 193 G HA3 0.190 4.151 3.960 0.002 0.000 0.296 193 G C -1.274 173.445 174.900 -0.302 0.000 1.258 193 G CA -0.295 44.682 45.100 -0.204 0.000 0.868 193 G HN 0.019 nan 8.290 nan 0.000 0.488 194 T N -2.466 111.794 114.554 -0.490 0.000 2.906 194 T HA 0.820 5.171 4.350 0.002 0.000 0.295 194 T C -1.421 172.895 174.700 -0.639 0.000 1.075 194 T CA -0.723 61.148 62.100 -0.381 0.000 1.005 194 T CB 2.228 70.999 68.868 -0.163 0.000 1.136 194 T HN 0.792 nan 8.240 nan 0.000 0.498 195 Y N -0.988 119.346 120.300 0.057 0.000 2.625 195 Y HA 0.757 5.308 4.550 0.002 0.000 0.338 195 Y C -0.125 175.819 175.900 0.073 0.000 1.123 195 Y CA -1.408 56.750 58.100 0.096 0.000 1.046 195 Y CB 1.747 40.294 38.460 0.144 0.000 1.299 195 Y HN 0.448 nan 8.280 nan 0.000 0.464 196 R N 1.309 121.960 120.500 0.252 0.000 2.562 196 R HA 0.888 5.229 4.340 0.002 0.000 0.298 196 R C -1.237 175.161 176.300 0.163 0.000 0.961 196 R CA -0.991 55.195 56.100 0.143 0.000 0.881 196 R CB 1.700 32.043 30.300 0.072 0.000 1.159 196 R HN 0.861 nan 8.270 nan 0.000 0.450 197 A N 0.885 123.772 122.820 0.113 0.000 2.435 197 A HA 0.595 4.916 4.320 0.002 0.000 0.304 197 A C 0.892 178.504 177.584 0.046 0.000 1.064 197 A CA -0.212 51.884 52.037 0.098 0.000 0.727 197 A CB 1.618 20.665 19.000 0.079 0.000 1.284 197 A HN 0.679 nan 8.150 nan 0.000 0.415 198 G N 0.330 109.149 108.800 0.033 0.000 2.402 198 G HA2 0.167 4.128 3.960 0.002 0.000 0.216 198 G HA3 0.167 4.128 3.960 0.002 0.000 0.216 198 G C 0.589 175.484 174.900 -0.008 0.000 1.162 198 G CA 0.863 45.964 45.100 0.001 0.000 0.777 198 G HN 0.651 nan 8.290 nan 0.000 0.539 199 K N -1.164 119.233 120.400 -0.006 0.000 2.532 199 K HA 0.557 4.878 4.320 0.002 0.000 0.265 199 K C -1.809 174.788 176.600 -0.006 0.000 0.948 199 K CA -0.696 55.584 56.287 -0.011 0.000 0.842 199 K CB 3.184 35.666 32.500 -0.030 0.000 1.392 199 K HN -0.090 nan 8.250 nan 0.000 0.436 200 V N 1.966 121.879 119.914 -0.002 0.000 2.555 200 V HA 0.395 4.516 4.120 0.002 0.000 0.302 200 V C -0.705 175.387 176.094 -0.004 0.000 1.038 200 V CA -0.874 61.424 62.300 -0.003 0.000 0.887 200 V CB 1.961 33.789 31.823 0.009 0.000 0.991 200 V HN 0.449 nan 8.190 nan 0.000 0.434 201 V N 5.994 125.903 119.914 -0.008 0.000 2.370 201 V HA 0.427 4.548 4.120 0.002 0.000 0.283 201 V C -0.458 175.647 176.094 0.019 0.000 1.023 201 V CA -0.550 61.753 62.300 0.005 0.000 0.857 201 V CB 1.512 33.334 31.823 -0.002 0.000 0.985 201 V HN 0.598 nan 8.190 nan 0.000 0.443 202 L N 4.854 126.099 121.223 0.037 0.000 2.255 202 L HA 0.655 4.996 4.340 0.002 0.000 0.289 202 L C 0.623 177.542 176.870 0.081 0.000 1.046 202 L CA 0.397 55.265 54.840 0.047 0.000 0.816 202 L CB 1.296 43.382 42.059 0.046 0.000 1.197 202 L HN 0.756 nan 8.230 nan 0.000 0.427 203 A N 2.311 125.182 122.820 0.086 0.000 3.129 203 A HA 0.343 4.664 4.320 0.002 0.000 0.282 203 A C 0.530 178.181 177.584 0.111 0.000 0.948 203 A CA -0.386 51.740 52.037 0.149 0.000 1.027 203 A CB -0.166 18.915 19.000 0.136 0.000 1.123 203 A HN 0.808 nan 8.150 nan 0.000 0.485 204 C N -1.690 117.661 119.300 0.084 0.000 2.336 204 C HA 0.619 5.080 4.460 0.002 0.000 0.332 204 C C 1.520 176.595 174.990 0.142 0.000 1.375 204 C CA -0.262 58.810 59.018 0.090 0.000 1.785 204 C CB -1.683 26.101 27.740 0.073 0.000 2.407 204 C HN 1.768 nan 8.230 nan 0.000 0.562 205 G N 2.933 111.792 108.800 0.097 0.000 2.591 205 G HA2 -0.272 3.690 3.960 0.002 0.000 0.298 205 G HA3 -0.272 3.690 3.960 0.002 0.000 0.298 205 G C -1.025 173.829 174.900 -0.076 0.000 1.195 205 G CA 0.563 45.699 45.100 0.059 0.000 0.989 205 G HN 0.391 nan 8.290 nan 0.000 0.551 206 P HA 0.162 nan 4.420 nan 0.000 0.249 206 P C 0.596 177.756 177.300 -0.233 0.000 1.229 206 P CA 0.919 63.865 63.100 -0.256 0.000 0.788 206 P CB -0.069 31.459 31.700 -0.286 0.000 1.072 207 Y N -0.129 120.155 120.300 -0.025 0.000 2.466 207 Y HA 0.041 4.592 4.550 0.001 0.000 0.272 207 Y C 2.364 178.309 175.900 0.075 0.000 1.169 207 Y CA 0.572 58.684 58.100 0.019 0.000 1.285 207 Y CB -0.855 37.604 38.460 -0.001 0.000 1.078 207 Y HN -0.084 nan 8.280 nan 0.000 0.523 208 T N 0.044 114.708 114.554 0.183 0.000 2.624 208 T HA -0.255 4.096 4.350 0.002 0.000 0.268 208 T C 1.725 176.556 174.700 0.217 0.000 1.041 208 T CA 1.889 64.092 62.100 0.172 0.000 1.159 208 T CB -0.288 68.653 68.868 0.121 0.000 0.863 208 T HN 0.371 nan 8.240 nan 0.000 0.434 209 N N 1.162 120.040 118.700 0.296 0.000 2.272 209 N HA -0.096 4.645 4.740 0.002 0.000 0.185 209 N C 1.447 177.047 175.510 0.151 0.000 1.014 209 N CA 0.916 54.073 53.050 0.178 0.000 0.870 209 N CB -0.490 38.045 38.487 0.080 0.000 0.975 209 N HN 0.393 nan 8.380 nan 0.000 0.433 210 D N 0.220 120.739 120.400 0.199 0.000 2.178 210 D HA -0.037 4.604 4.640 0.002 0.000 0.201 210 D C 1.866 178.247 176.300 0.135 0.000 0.980 210 D CA 0.580 54.699 54.000 0.199 0.000 0.842 210 D CB -0.031 40.946 40.800 0.295 0.000 0.948 210 D HN 0.289 nan 8.370 nan 0.000 0.472 211 L N -0.348 120.950 121.223 0.125 0.000 2.416 211 L HA 0.116 4.457 4.340 0.002 0.000 0.216 211 L C 2.061 178.974 176.870 0.072 0.000 1.098 211 L CA 0.164 55.056 54.840 0.087 0.000 0.840 211 L CB 0.123 42.229 42.059 0.078 0.000 0.981 211 L HN 0.004 nan 8.230 nan 0.000 0.462 212 L N -0.904 120.366 121.223 0.079 0.000 2.307 212 L HA -0.036 4.305 4.340 0.002 0.000 0.211 212 L C 2.310 179.209 176.870 0.049 0.000 1.099 212 L CA 0.283 55.158 54.840 0.059 0.000 0.816 212 L CB -0.149 41.948 42.059 0.063 0.000 0.952 212 L HN 0.139 nan 8.230 nan 0.000 0.455 213 E N 0.982 121.216 120.200 0.056 0.000 2.048 213 E HA -0.208 4.143 4.350 0.002 0.000 0.202 213 E C -0.670 175.953 176.600 0.038 0.000 1.021 213 E CA 1.918 58.345 56.400 0.044 0.000 0.825 213 E CB -1.052 28.677 29.700 0.048 0.000 0.756 213 E HN 0.310 nan 8.360 nan 0.000 0.454 214 P HA -0.131 nan 4.420 nan 0.000 0.226 214 P C 0.594 177.912 177.300 0.030 0.000 1.146 214 P CA 1.094 64.214 63.100 0.032 0.000 0.773 214 P CB 0.054 31.774 31.700 0.032 0.000 0.772 215 L N -1.534 119.707 121.223 0.030 0.000 2.628 215 L HA 0.322 4.663 4.340 0.002 0.000 0.229 215 L C 1.297 178.176 176.870 0.016 0.000 1.137 215 L CA 0.410 55.263 54.840 0.021 0.000 0.909 215 L CB -0.773 41.298 42.059 0.020 0.000 1.137 215 L HN 0.052 nan 8.230 nan 0.000 0.470 216 G N 0.604 109.423 108.800 0.031 0.000 2.160 216 G HA2 -0.178 3.783 3.960 0.002 0.000 0.244 216 G HA3 -0.178 3.783 3.960 0.002 0.000 0.244 216 G C 0.089 175.024 174.900 0.058 0.000 1.022 216 G CA 0.191 45.321 45.100 0.051 0.000 0.741 216 G HN 0.534 nan 8.290 nan 0.000 0.508 217 A N -0.739 122.103 122.820 0.036 0.000 2.469 217 A HA 0.999 5.320 4.320 0.002 0.000 0.299 217 A C -0.027 177.568 177.584 0.018 0.000 1.098 217 A CA -0.112 51.941 52.037 0.027 0.000 0.737 217 A CB 1.749 20.756 19.000 0.012 0.000 1.312 217 A HN 1.109 nan 8.150 nan 0.000 0.414 218 R N 1.474 121.973 120.500 -0.001 0.000 2.560 218 R HA 0.490 4.831 4.340 0.002 0.000 0.267 218 R C -2.005 174.270 176.300 -0.042 0.000 1.150 218 R CA -0.489 55.599 56.100 -0.020 0.000 0.997 218 R CB 1.031 31.309 30.300 -0.036 0.000 1.250 218 R HN 0.727 nan 8.270 nan 0.000 0.433 219 L N 2.776 123.984 121.223 -0.024 0.000 2.379 219 L HA 0.582 4.923 4.340 0.002 0.000 0.269 219 L C 0.635 177.494 176.870 -0.018 0.000 1.084 219 L CA -0.845 54.000 54.840 0.008 0.000 0.802 219 L CB 1.734 43.932 42.059 0.231 0.000 1.175 219 L HN 0.771 nan 8.230 nan 0.000 0.448 220 A N 3.041 125.935 122.820 0.123 0.000 3.091 220 A HA 0.366 4.687 4.320 0.002 0.000 0.264 220 A C -0.693 177.104 177.584 0.356 0.000 1.673 220 A CA -0.238 51.892 52.037 0.156 0.000 1.362 220 A CB -1.076 18.015 19.000 0.151 0.000 1.137 220 A HN 0.558 nan 8.150 nan 0.000 0.617 221 Y N -1.719 118.715 120.300 0.224 0.000 2.570 221 Y HA 0.839 5.390 4.550 0.002 0.000 0.345 221 Y C -0.175 175.716 175.900 -0.016 0.000 1.014 221 Y CA -1.723 56.413 58.100 0.060 0.000 1.063 221 Y CB 0.972 39.435 38.460 0.005 0.000 1.272 221 Y HN 0.042 nan 8.280 nan 0.000 0.477 222 S N 0.966 116.782 115.700 0.193 0.000 2.536 222 S HA 0.737 5.208 4.470 0.002 0.000 0.298 222 S C -1.225 173.334 174.600 -0.068 0.000 1.083 222 S CA -0.841 57.325 58.200 -0.058 0.000 0.995 222 S CB 1.871 64.956 63.200 -0.191 0.000 1.058 222 S HN 0.573 nan 8.310 nan 0.000 0.488 223 V N 2.966 122.714 119.914 -0.277 0.000 2.417 223 V HA 0.511 4.632 4.120 0.002 0.000 0.291 223 V C -1.565 174.302 176.094 -0.378 0.000 1.024 223 V CA -0.593 61.603 62.300 -0.173 0.000 0.861 223 V CB 0.592 32.359 31.823 -0.093 0.000 0.985 223 V HN 0.842 nan 8.190 nan 0.000 0.436 224 Y N 1.612 121.950 120.300 0.064 0.000 2.391 224 Y HA 0.479 5.030 4.550 0.002 0.000 0.341 224 Y C 0.162 176.106 175.900 0.073 0.000 0.965 224 Y CA -0.894 57.245 58.100 0.066 0.000 1.067 224 Y CB 1.739 40.245 38.460 0.077 0.000 1.199 224 Y HN 0.667 nan 8.280 nan 0.000 0.450 225 E N 4.460 124.780 120.200 0.200 0.000 2.089 225 E HA 0.393 4.744 4.350 0.002 0.000 0.284 225 E C -1.099 175.595 176.600 0.156 0.000 1.023 225 E CA -0.294 56.194 56.400 0.145 0.000 0.819 225 E CB 0.537 30.293 29.700 0.094 0.000 1.076 225 E HN 0.638 nan 8.360 nan 0.000 0.396 226 M N 2.963 122.659 119.600 0.160 0.000 2.363 226 M HA 0.463 4.944 4.480 0.002 0.000 0.343 226 M C -0.254 176.112 176.300 0.110 0.000 1.165 226 M CA -0.728 54.661 55.300 0.148 0.000 1.046 226 M CB 1.954 34.677 32.600 0.206 0.000 1.648 226 M HN 0.525 nan 8.290 nan 0.000 0.452 227 A N 3.736 126.596 122.820 0.068 0.000 2.310 227 A HA 0.812 5.133 4.320 0.002 0.000 0.299 227 A C -0.697 176.908 177.584 0.034 0.000 1.147 227 A CA -0.492 51.563 52.037 0.030 0.000 0.818 227 A CB 0.604 19.593 19.000 -0.018 0.000 1.096 227 A HN 0.729 nan 8.150 nan 0.000 0.495 228 I N 0.697 121.287 120.570 0.032 0.000 2.656 228 I HA 0.597 4.768 4.170 0.002 0.000 0.292 228 I C -0.013 176.096 176.117 -0.012 0.000 1.144 228 I CA -0.139 61.189 61.300 0.047 0.000 1.038 228 I CB 1.712 39.787 38.000 0.125 0.000 1.244 228 I HN 0.813 nan 8.210 nan 0.000 0.420 229 A N 4.446 127.249 122.820 -0.028 0.000 2.401 229 A HA 0.946 5.267 4.320 0.002 0.000 0.310 229 A C -0.797 176.652 177.584 -0.225 0.000 1.075 229 A CA -0.564 51.363 52.037 -0.183 0.000 0.746 229 A CB 1.846 20.677 19.000 -0.282 0.000 1.277 229 A HN 0.793 nan 8.150 nan 0.000 0.425 230 A N 0.912 123.516 122.820 -0.360 0.000 2.317 230 A HA 0.793 5.114 4.320 0.002 0.000 0.327 230 A C -1.295 176.044 177.584 -0.409 0.000 1.178 230 A CA -0.281 51.624 52.037 -0.220 0.000 0.817 230 A CB 0.385 19.259 19.000 -0.210 0.000 1.189 230 A HN 0.784 nan 8.150 nan 0.000 0.489 231 Y N 0.105 120.488 120.300 0.138 0.000 2.512 231 Y HA 0.567 5.119 4.550 0.002 0.000 0.348 231 Y C 0.427 176.485 175.900 0.263 0.000 0.990 231 Y CA -0.694 57.502 58.100 0.161 0.000 1.033 231 Y CB 1.772 40.295 38.460 0.105 0.000 1.259 231 Y HN 0.793 nan 8.280 nan 0.000 0.461 232 R N 1.748 122.473 120.500 0.375 0.000 2.390 232 R HA 0.227 4.568 4.340 0.002 0.000 0.291 232 R C -0.570 175.776 176.300 0.078 0.000 1.070 232 R CA -0.654 55.556 56.100 0.182 0.000 1.014 232 R CB 0.793 31.157 30.300 0.107 0.000 1.007 232 R HN 0.719 nan 8.270 nan 0.000 0.466 233 Q N 3.074 122.855 119.800 -0.031 0.000 2.297 233 Q HA 0.149 4.491 4.340 0.002 0.000 0.267 233 Q C -0.197 175.766 176.000 -0.061 0.000 1.006 233 Q CA 0.556 56.337 55.803 -0.037 0.000 0.896 233 Q CB 1.636 30.331 28.738 -0.071 0.000 1.186 233 Q HN 0.739 nan 8.270 nan 0.000 0.392 234 A N 3.397 126.187 122.820 -0.050 0.000 2.063 234 A HA 0.215 4.536 4.320 0.002 0.000 0.211 234 A C 0.255 177.799 177.584 -0.067 0.000 1.177 234 A CA 0.600 52.605 52.037 -0.055 0.000 0.759 234 A CB 0.496 19.468 19.000 -0.047 0.000 0.857 234 A HN 0.632 nan 8.150 nan 0.000 0.468 235 T N 2.200 116.710 114.554 -0.074 0.000 2.881 235 T HA 0.504 4.855 4.350 0.002 0.000 0.290 235 T C -3.024 171.627 174.700 -0.080 0.000 1.000 235 T CA -1.119 60.935 62.100 -0.077 0.000 0.978 235 T CB 2.235 71.052 68.868 -0.085 0.000 0.997 235 T HN 0.108 nan 8.240 nan 0.000 0.443 236 P HA 0.315 nan 4.420 nan 0.000 0.271 236 P C -0.725 176.524 177.300 -0.084 0.000 1.216 236 P CA -0.292 62.760 63.100 -0.079 0.000 0.776 236 P CB 0.761 32.419 31.700 -0.070 0.000 0.881 237 V N -0.629 119.228 119.914 -0.095 0.000 3.040 237 V HA 0.470 4.591 4.120 0.002 0.000 0.312 237 V C 1.132 177.167 176.094 -0.100 0.000 1.115 237 V CA -0.544 61.700 62.300 -0.092 0.000 0.998 237 V CB 1.062 32.834 31.823 -0.085 0.000 1.042 237 V HN 0.531 nan 8.190 nan 0.000 0.433 238 T N 0.763 115.271 114.554 -0.076 0.000 2.770 238 T HA 0.139 4.490 4.350 0.002 0.000 0.258 238 T C 0.427 175.099 174.700 -0.046 0.000 1.039 238 T CA 1.155 63.218 62.100 -0.062 0.000 1.143 238 T CB -0.237 68.599 68.868 -0.054 0.000 0.866 238 T HN 0.837 nan 8.240 nan 0.000 0.428 239 E N 0.471 120.684 120.200 0.021 0.000 2.238 239 E HA 0.660 5.011 4.350 0.002 0.000 0.267 239 E C -1.259 175.465 176.600 0.206 0.000 0.887 239 E CA -0.851 55.642 56.400 0.155 0.000 0.769 239 E CB 2.142 32.053 29.700 0.351 0.000 1.187 239 E HN 0.270 nan 8.360 nan 0.000 0.416 240 A N 3.824 126.744 122.820 0.167 0.000 3.307 240 A HA 0.334 4.655 4.320 0.002 0.000 0.289 240 A C -2.603 175.208 177.584 0.378 0.000 1.138 240 A CA -1.086 51.083 52.037 0.220 0.000 0.860 240 A CB 0.304 19.355 19.000 0.085 0.000 1.318 240 A HN 0.324 nan 8.150 nan 0.000 0.551 241 P HA 0.311 nan 4.420 nan 0.000 0.276 241 P C 0.011 177.521 177.300 0.349 0.000 1.261 241 P CA -0.382 62.892 63.100 0.291 0.000 0.800 241 P CB 0.598 32.376 31.700 0.131 0.000 1.066 242 F N 2.579 122.642 119.950 0.188 0.000 2.563 242 F HA 0.278 4.806 4.527 0.002 0.000 0.363 242 F C -0.138 175.758 175.800 0.159 0.000 1.123 242 F CA 0.182 58.202 58.000 0.034 0.000 1.307 242 F CB 0.179 38.954 39.000 -0.375 0.000 1.115 242 F HN 0.352 nan 8.300 nan 0.000 0.592 243 W N 6.184 127.129 121.300 -0.592 0.000 3.127 243 W HA 0.596 5.256 4.660 0.001 0.000 0.330 243 W C -2.598 173.751 176.519 -0.283 0.000 1.187 243 W CA -1.802 55.468 57.345 -0.124 0.000 1.198 243 W CB 0.797 30.373 29.460 0.194 0.000 1.408 243 W HN 0.639 nan 8.180 nan 0.000 0.529 244 F N 2.421 122.454 119.950 0.138 0.000 2.557 244 F HA 0.643 5.171 4.527 0.002 0.000 0.316 244 F C -0.785 174.790 175.800 -0.375 0.000 1.141 244 F CA -0.656 57.198 58.000 -0.244 0.000 0.922 244 F CB 1.680 40.406 39.000 -0.457 0.000 1.194 244 F HN 0.579 nan 8.300 nan 0.000 0.443 245 A N 6.536 128.986 122.820 -0.618 0.000 2.260 245 A HA 0.556 4.877 4.320 0.002 0.000 0.312 245 A C -1.402 175.823 177.584 -0.599 0.000 1.321 245 A CA -0.312 51.236 52.037 -0.815 0.000 0.928 245 A CB -0.317 18.238 19.000 -0.741 0.000 1.158 245 A HN 0.664 nan 8.150 nan 0.000 0.542 246 F N 2.057 121.714 119.950 -0.489 0.000 2.421 246 F HA 0.381 4.909 4.527 0.002 0.000 0.358 246 F C 0.964 176.544 175.800 -0.367 0.000 1.115 246 F CA 0.474 58.290 58.000 -0.306 0.000 1.160 246 F CB 1.030 39.854 39.000 -0.293 0.000 1.123 246 F HN 0.580 nan 8.300 nan 0.000 0.508 247 Q N 2.099 121.839 119.800 -0.099 0.000 2.495 247 Q HA 0.342 4.684 4.340 0.002 0.000 0.287 247 Q C -1.041 174.958 176.000 -0.002 0.000 1.078 247 Q CA -1.457 54.331 55.803 -0.025 0.000 0.793 247 Q CB 2.287 31.056 28.738 0.051 0.000 1.459 247 Q HN 0.424 nan 8.270 nan 0.000 0.422 248 Q N 2.196 122.027 119.800 0.052 0.000 2.352 248 Q HA 0.251 4.592 4.340 0.002 0.000 0.260 248 Q C -2.062 173.933 176.000 -0.008 0.000 0.976 248 Q CA -1.267 54.552 55.803 0.027 0.000 0.881 248 Q CB 0.309 29.080 28.738 0.055 0.000 1.235 248 Q HN 0.376 nan 8.270 nan 0.000 0.419 249 P HA 0.059 nan 4.420 nan 0.000 0.274 249 P C -0.329 176.933 177.300 -0.063 0.000 1.256 249 P CA -0.121 62.924 63.100 -0.093 0.000 0.795 249 P CB 0.642 32.276 31.700 -0.110 0.000 1.038 250 T N -3.558 110.939 114.554 -0.095 0.000 2.949 250 T HA 0.441 4.792 4.350 0.002 0.000 0.287 250 T C -1.971 172.685 174.700 -0.073 0.000 1.034 250 T CA -1.974 60.092 62.100 -0.057 0.000 1.018 250 T CB 0.591 69.435 68.868 -0.041 0.000 1.135 250 T HN 0.095 nan 8.240 nan 0.000 0.532 251 P HA -0.006 nan 4.420 nan 0.000 0.220 251 P C 1.164 178.427 177.300 -0.061 0.000 1.148 251 P CA 0.917 63.992 63.100 -0.043 0.000 0.803 251 P CB 0.105 31.793 31.700 -0.021 0.000 0.782 252 Q N -0.523 119.233 119.800 -0.074 0.000 2.297 252 Q HA 0.076 4.418 4.340 0.002 0.000 0.203 252 Q C 0.263 176.154 176.000 -0.183 0.000 0.931 252 Q CA 0.864 56.615 55.803 -0.088 0.000 0.885 252 Q CB -0.088 28.623 28.738 -0.046 0.000 0.991 252 Q HN 0.440 nan 8.270 nan 0.000 0.498 253 D N -3.403 116.819 120.400 -0.297 0.000 2.677 253 D HA 0.125 4.766 4.640 0.002 0.000 0.298 253 D C 0.303 176.260 176.300 -0.572 0.000 1.250 253 D CA -0.169 53.477 54.000 -0.589 0.000 0.888 253 D CB 0.196 40.300 40.800 -1.159 0.000 1.397 253 D HN -0.069 nan 8.370 nan 0.000 0.461 254 T N -2.641 111.476 114.554 -0.729 0.000 3.035 254 T HA -0.057 4.294 4.350 0.002 0.000 0.268 254 T C 0.883 175.313 174.700 -0.450 0.000 1.109 254 T CA 0.924 62.746 62.100 -0.465 0.000 1.119 254 T CB -0.825 67.836 68.868 -0.345 0.000 0.900 254 T HN 0.754 nan 8.240 nan 0.000 0.503 255 N N 0.376 118.703 118.700 -0.622 0.000 2.725 255 N HA -0.136 4.606 4.740 0.002 0.000 0.249 255 N C -1.066 174.082 175.510 -0.603 0.000 1.103 255 N CA 0.037 52.847 53.050 -0.400 0.000 0.707 255 N CB -1.183 37.230 38.487 -0.123 0.000 1.043 255 N HN 0.546 nan 8.380 nan 0.000 0.553 256 L N 0.938 121.688 121.223 -0.788 0.000 2.329 256 L HA 0.658 4.999 4.340 0.002 0.000 0.279 256 L C -0.496 175.563 176.870 -1.352 0.000 1.014 256 L CA -0.614 53.698 54.840 -0.880 0.000 0.814 256 L CB 1.176 42.905 42.059 -0.549 0.000 1.257 256 L HN -0.035 nan 8.230 nan 0.000 0.424 257 F N 1.591 121.018 119.950 -0.871 0.000 2.626 257 F HA 0.614 5.142 4.527 0.002 0.000 0.311 257 F C -0.508 174.615 175.800 -1.129 0.000 1.088 257 F CA -0.840 56.615 58.000 -0.908 0.000 0.949 257 F CB 1.952 40.429 39.000 -0.872 0.000 1.322 257 F HN 0.347 nan 8.300 nan 0.000 0.461 258 Y N -0.825 118.861 120.300 -1.023 0.000 2.625 258 Y HA 0.937 5.489 4.550 0.002 0.000 0.338 258 Y C -0.913 173.851 175.900 -1.893 0.000 1.123 258 Y CA -2.071 55.086 58.100 -1.572 0.000 1.046 258 Y CB 1.645 39.417 38.460 -1.147 0.000 1.299 258 Y HN 0.771 nan 8.280 nan 0.000 0.464 259 G N 0.477 107.863 108.800 -2.357 0.000 2.662 259 G HA2 0.462 4.423 3.960 0.002 0.000 0.302 259 G HA3 0.462 4.423 3.960 0.002 0.000 0.302 259 G C -1.201 173.034 174.900 -1.109 0.000 1.389 259 G CA -0.808 43.346 45.100 -1.576 0.000 0.998 259 G HN 0.605 nan 8.290 nan 0.000 0.502 260 F N 1.597 121.375 119.950 -0.286 0.000 2.502 260 F HA 0.275 4.803 4.527 0.001 0.000 0.298 260 F C 1.964 177.828 175.800 0.106 0.000 1.111 260 F CA 1.306 59.331 58.000 0.041 0.000 1.445 260 F CB -0.117 38.993 39.000 0.182 0.000 1.081 260 F HN 0.950 nan 8.300 nan 0.000 0.558 261 G N -0.400 108.529 108.800 0.215 0.000 2.710 261 G HA2 -0.177 3.784 3.960 0.002 0.000 0.668 261 G HA3 -0.177 3.784 3.960 0.002 0.000 0.668 261 G C -0.464 174.586 174.900 0.249 0.000 1.320 261 G CA -0.526 44.752 45.100 0.297 0.000 0.860 261 G HN 0.601 nan 8.290 nan 0.000 0.538 262 H N 0.183 119.309 119.070 0.094 0.000 2.607 262 H HA 0.400 4.957 4.556 0.002 0.000 0.367 262 H C 0.163 175.380 175.328 -0.184 0.000 1.181 262 H CA 0.308 56.338 56.048 -0.030 0.000 1.402 262 H CB 0.438 30.176 29.762 -0.040 0.000 1.474 262 H HN 0.537 nan 8.280 nan 0.000 0.596 263 N N 3.860 122.253 118.700 -0.511 0.000 2.609 263 N HA 0.144 4.885 4.740 0.002 0.000 0.234 263 N C -2.034 172.776 175.510 -1.166 0.000 1.001 263 N CA -1.486 50.837 53.050 -1.211 0.000 0.926 263 N CB 1.391 39.098 38.487 -1.301 0.000 1.130 263 N HN 0.460 nan 8.380 nan 0.000 0.510 264 P HA -0.168 nan 4.420 nan 0.000 0.218 264 P C 0.575 177.660 177.300 -0.358 0.000 1.146 264 P CA 1.079 63.871 63.100 -0.513 0.000 0.813 264 P CB 0.030 31.485 31.700 -0.408 0.000 0.778 265 W N -1.118 120.004 121.300 -0.296 0.000 3.047 265 W HA 0.501 5.162 4.660 0.001 0.000 0.250 265 W C 0.420 176.904 176.519 -0.059 0.000 1.314 265 W CA 0.005 57.269 57.345 -0.137 0.000 1.540 265 W CB -0.889 28.499 29.460 -0.119 0.000 1.127 265 W HN -0.156 nan 8.180 nan 0.000 0.679 266 A N 1.283 123.824 122.820 -0.465 0.000 2.269 266 A HA 0.547 4.868 4.320 0.002 0.000 0.327 266 A C -1.367 176.138 177.584 -0.132 0.000 1.112 266 A CA -1.282 50.613 52.037 -0.238 0.000 0.865 266 A CB 0.198 18.975 19.000 -0.372 0.000 1.227 266 A HN 0.004 nan 8.150 nan 0.000 0.498 267 P HA 0.125 nan 4.420 nan 0.000 0.234 267 P C 0.759 178.002 177.300 -0.095 0.000 1.167 267 P CA 1.431 64.495 63.100 -0.061 0.000 0.763 267 P CB 0.240 31.914 31.700 -0.043 0.000 0.835 268 G N 0.270 108.999 108.800 -0.118 0.000 2.147 268 G HA2 -0.323 3.638 3.960 0.002 0.000 0.244 268 G HA3 -0.323 3.638 3.960 0.002 0.000 0.244 268 G C 0.869 175.675 174.900 -0.157 0.000 1.005 268 G CA 0.399 45.433 45.100 -0.110 0.000 0.713 268 G HN 0.440 nan 8.290 nan 0.000 0.515 269 E N -1.140 118.909 120.200 -0.252 0.000 2.122 269 E HA 0.265 4.616 4.350 0.002 0.000 0.190 269 E C 0.392 176.562 176.600 -0.716 0.000 0.977 269 E CA 0.358 56.423 56.400 -0.558 0.000 0.820 269 E CB 0.101 29.326 29.700 -0.792 0.000 0.770 269 E HN 0.529 nan 8.360 nan 0.000 0.462 270 F N -0.081 119.868 119.950 -0.003 0.000 2.588 270 F HA 0.428 4.957 4.527 0.002 0.000 0.314 270 F C -0.333 175.491 175.800 0.041 0.000 1.069 270 F CA -1.303 56.713 58.000 0.026 0.000 0.931 270 F CB 1.930 40.939 39.000 0.015 0.000 1.260 270 F HN -0.239 nan 8.300 nan 0.000 0.465 271 V N -0.673 119.428 119.914 0.311 0.000 3.078 271 V HA 0.757 4.879 4.120 0.002 0.000 0.311 271 V C -1.045 175.228 176.094 0.298 0.000 1.138 271 V CA -1.202 61.250 62.300 0.253 0.000 1.007 271 V CB 2.293 34.256 31.823 0.233 0.000 1.045 271 V HN 0.829 nan 8.190 nan 0.000 0.432 272 R N 0.555 121.233 120.500 0.296 0.000 2.670 272 R HA 0.880 5.221 4.340 0.002 0.000 0.289 272 R C -1.413 175.046 176.300 0.264 0.000 0.965 272 R CA -0.276 56.011 56.100 0.312 0.000 0.899 272 R CB 1.966 32.453 30.300 0.313 0.000 1.173 272 R HN 0.953 nan 8.270 nan 0.000 0.456 273 C N 0.409 119.811 119.300 0.170 0.000 3.080 273 C HA 0.934 5.395 4.460 0.002 0.000 0.307 273 C C 0.077 174.848 174.990 -0.364 0.000 1.311 273 C CA -0.706 58.188 59.018 -0.206 0.000 1.533 273 C CB 2.128 29.817 27.740 -0.085 0.000 1.970 273 C HN 0.986 nan 8.230 nan 0.000 0.467 274 G N 1.000 109.178 108.800 -1.036 0.000 2.677 274 G HA2 0.773 4.734 3.960 0.002 0.000 0.291 274 G HA3 0.773 4.734 3.960 0.002 0.000 0.291 274 G C -3.482 170.856 174.900 -0.937 0.000 1.435 274 G CA -0.777 43.808 45.100 -0.858 0.000 0.826 274 G HN 0.506 nan 8.290 nan 0.000 0.491 275 P HA 0.302 nan 4.420 nan 0.000 0.290 275 P C -1.215 175.863 177.300 -0.370 0.000 1.275 275 P CA -0.251 62.465 63.100 -0.639 0.000 0.841 275 P CB 2.499 33.523 31.700 -1.126 0.000 1.042 276 D N 3.027 123.260 120.400 -0.278 0.000 2.772 276 D HA 0.260 4.901 4.640 0.002 0.000 0.273 276 D C -0.668 175.689 176.300 0.096 0.000 1.233 276 D CA -0.559 53.417 54.000 -0.040 0.000 0.984 276 D CB -0.971 39.796 40.800 -0.056 0.000 1.000 276 D HN 0.176 nan 8.370 nan 0.000 0.514 277 F N 0.256 120.090 119.950 -0.194 0.000 2.380 277 F HA 0.313 4.841 4.527 0.002 0.000 0.321 277 F C 1.383 177.109 175.800 -0.122 0.000 1.103 277 F CA -1.232 56.664 58.000 -0.174 0.000 1.067 277 F CB 1.039 39.963 39.000 -0.127 0.000 1.265 277 F HN -0.105 nan 8.300 nan 0.000 0.517 278 E N 1.080 121.307 120.200 0.044 0.000 2.324 278 E HA 0.257 4.608 4.350 0.002 0.000 0.271 278 E C -1.103 175.538 176.600 0.068 0.000 1.028 278 E CA -0.217 56.185 56.400 0.003 0.000 0.890 278 E CB 1.422 31.098 29.700 -0.040 0.000 1.004 278 E HN 0.157 nan 8.360 nan 0.000 0.431 279 V N 3.904 123.868 119.914 0.083 0.000 2.709 279 V HA 0.125 4.246 4.120 0.002 0.000 0.308 279 V C -0.444 175.795 176.094 0.241 0.000 1.062 279 V CA -1.015 61.379 62.300 0.157 0.000 0.901 279 V CB 2.234 34.170 31.823 0.187 0.000 1.003 279 V HN 0.618 nan 8.190 nan 0.000 0.425 280 D N 5.700 126.206 120.400 0.177 0.000 2.350 280 D HA 0.296 4.937 4.640 0.002 0.000 0.249 280 D C -2.081 174.286 176.300 0.111 0.000 1.119 280 D CA -0.898 53.189 54.000 0.145 0.000 0.886 280 D CB 1.223 42.067 40.800 0.073 0.000 1.195 280 D HN 0.329 nan 8.370 nan 0.000 0.437 281 P HA 0.035 nan 4.420 nan 0.000 0.268 281 P C -0.129 177.063 177.300 -0.180 0.000 1.208 281 P CA -0.177 62.697 63.100 -0.378 0.000 0.777 281 P CB 0.844 32.256 31.700 -0.481 0.000 0.875 282 L N 1.864 122.971 121.223 -0.193 0.000 2.418 282 L HA 0.136 4.477 4.340 0.002 0.000 0.265 282 L C 1.660 178.482 176.870 -0.081 0.000 1.143 282 L CA -0.285 54.501 54.840 -0.090 0.000 0.809 282 L CB 0.160 42.172 42.059 -0.077 0.000 1.124 282 L HN 0.309 nan 8.230 nan 0.000 0.456 283 D N -0.804 119.583 120.400 -0.022 0.000 2.194 283 D HA -0.051 4.590 4.640 0.002 0.000 0.204 283 D C 0.360 176.697 176.300 0.060 0.000 0.964 283 D CA 1.402 55.403 54.000 0.002 0.000 0.846 283 D CB 0.302 41.115 40.800 0.022 0.000 0.962 283 D HN 0.405 nan 8.370 nan 0.000 0.490 284 H N -1.327 117.710 119.070 -0.055 0.000 3.094 284 H HA 0.082 4.639 4.556 0.002 0.000 0.346 284 H C -2.220 173.063 175.328 -0.074 0.000 1.238 284 H CA -1.104 54.910 56.048 -0.057 0.000 1.209 284 H CB 2.555 32.307 29.762 -0.017 0.000 1.911 284 H HN -0.312 nan 8.280 nan 0.000 0.540 285 P HA -0.177 nan 4.420 nan 0.000 0.218 285 P C 1.233 178.470 177.300 -0.105 0.000 1.146 285 P CA 1.697 64.523 63.100 -0.456 0.000 0.813 285 P CB 0.043 31.177 31.700 -0.944 0.000 0.778 286 S N -0.328 115.468 115.700 0.159 0.000 2.507 286 S HA 0.002 4.473 4.470 0.002 0.000 0.235 286 S C 2.021 176.727 174.600 0.177 0.000 0.988 286 S CA 0.831 59.210 58.200 0.299 0.000 0.944 286 S CB -1.059 62.401 63.200 0.434 0.000 0.762 286 S HN 0.157 nan 8.310 nan 0.000 0.526 287 A N 1.280 124.182 122.820 0.136 0.000 2.167 287 A HA 0.626 4.947 4.320 0.002 0.000 0.214 287 A C 1.307 178.927 177.584 0.060 0.000 1.151 287 A CA 0.450 52.538 52.037 0.084 0.000 0.735 287 A CB -0.946 18.093 19.000 0.066 0.000 0.802 287 A HN 0.829 nan 8.150 nan 0.000 0.467 288 A N -0.954 121.898 122.820 0.053 0.000 2.483 288 A HA 0.372 4.693 4.320 0.002 0.000 0.238 288 A C 1.127 178.744 177.584 0.055 0.000 1.070 288 A CA 0.868 52.934 52.037 0.049 0.000 0.770 288 A CB 0.109 19.136 19.000 0.046 0.000 1.008 288 A HN 0.294 nan 8.150 nan 0.000 0.497 289 T N 0.474 115.057 114.554 0.048 0.000 2.990 289 T HA 0.386 4.737 4.350 0.002 0.000 0.250 289 T C 1.376 176.096 174.700 0.033 0.000 1.041 289 T CA 1.474 63.598 62.100 0.041 0.000 1.010 289 T CB -0.476 68.414 68.868 0.037 0.000 1.003 289 T HN 2.259 nan 8.240 nan 0.000 0.499 290 G N 0.917 109.738 108.800 0.034 0.000 2.184 290 G HA2 -0.222 3.739 3.960 0.002 0.000 0.264 290 G HA3 -0.222 3.739 3.960 0.002 0.000 0.264 290 G C 0.157 175.066 174.900 0.015 0.000 0.975 290 G CA 0.418 45.532 45.100 0.023 0.000 0.642 290 G HN 0.646 nan 8.290 nan 0.000 0.536 291 V N 1.494 121.419 119.914 0.019 0.000 2.328 291 V HA 0.728 4.849 4.120 0.002 0.000 0.278 291 V C 0.920 177.025 176.094 0.018 0.000 1.021 291 V CA -0.537 61.772 62.300 0.013 0.000 0.838 291 V CB 1.051 32.883 31.823 0.015 0.000 0.999 291 V HN 1.079 nan 8.190 nan 0.000 0.447 292 A N 3.555 126.381 122.820 0.009 0.000 2.540 292 A HA 0.137 4.458 4.320 0.002 0.000 0.239 292 A C 0.353 177.946 177.584 0.015 0.000 1.061 292 A CA 0.005 52.047 52.037 0.009 0.000 0.758 292 A CB -0.151 18.844 19.000 -0.008 0.000 0.991 292 A HN 0.975 nan 8.150 nan 0.000 0.502 293 D N 0.952 121.366 120.400 0.022 0.000 2.434 293 D HA 0.140 4.781 4.640 0.002 0.000 0.252 293 D C 1.342 177.662 176.300 0.032 0.000 1.185 293 D CA 0.036 54.057 54.000 0.035 0.000 0.886 293 D CB 0.644 41.474 40.800 0.052 0.000 1.148 293 D HN 0.525 nan 8.370 nan 0.000 0.483 294 R N 3.957 124.478 120.500 0.036 0.000 2.094 294 R HA -0.210 4.131 4.340 0.002 0.000 0.239 294 R C 1.960 178.292 176.300 0.054 0.000 1.137 294 R CA 2.035 58.158 56.100 0.037 0.000 0.943 294 R CB -0.277 30.044 30.300 0.036 0.000 0.850 294 R HN 0.604 nan 8.270 nan 0.000 0.433 295 R N -0.039 120.505 120.500 0.073 0.000 2.081 295 R HA -0.133 4.208 4.340 0.002 0.000 0.235 295 R C 2.244 178.625 176.300 0.134 0.000 1.131 295 R CA 1.960 58.124 56.100 0.106 0.000 0.960 295 R CB -0.141 30.233 30.300 0.124 0.000 0.856 295 R HN 0.464 nan 8.270 nan 0.000 0.436 296 Q N -0.605 119.257 119.800 0.103 0.000 2.124 296 Q HA -0.144 4.197 4.340 0.002 0.000 0.202 296 Q C 2.114 178.095 176.000 -0.031 0.000 0.977 296 Q CA 1.277 57.081 55.803 0.002 0.000 0.850 296 Q CB 0.008 28.671 28.738 -0.126 0.000 0.901 296 Q HN 0.337 nan 8.270 nan 0.000 0.429 297 M N 0.638 120.240 119.600 0.004 0.000 2.175 297 M HA -0.120 4.361 4.480 0.002 0.000 0.264 297 M C 1.290 177.625 176.300 0.059 0.000 1.063 297 M CA 1.240 56.552 55.300 0.020 0.000 1.119 297 M CB -0.685 31.923 32.600 0.014 0.000 1.377 297 M HN 0.114 nan 8.290 nan 0.000 0.415 298 D N -0.162 120.280 120.400 0.069 0.000 2.144 298 D HA -0.105 4.537 4.640 0.002 0.000 0.200 298 D C 2.222 178.581 176.300 0.100 0.000 0.978 298 D CA 0.828 54.875 54.000 0.079 0.000 0.833 298 D CB -0.148 40.699 40.800 0.078 0.000 0.961 298 D HN 0.190 nan 8.370 nan 0.000 0.470 299 R N 0.535 121.126 120.500 0.150 0.000 2.081 299 R HA -0.033 4.308 4.340 0.002 0.000 0.235 299 R C 2.400 178.754 176.300 0.090 0.000 1.131 299 R CA 0.244 56.486 56.100 0.237 0.000 0.960 299 R CB -0.997 29.597 30.300 0.490 0.000 0.856 299 R HN 0.288 nan 8.270 nan 0.000 0.436 300 L N 0.646 121.888 121.223 0.032 0.000 2.027 300 L HA -0.153 4.189 4.340 0.002 0.000 0.206 300 L C 2.026 178.834 176.870 -0.103 0.000 1.074 300 L CA 1.545 56.283 54.840 -0.170 0.000 0.745 300 L CB -0.247 41.793 42.059 -0.031 0.000 0.898 300 L HN 0.135 nan 8.230 nan 0.000 0.433 301 S N -0.094 115.627 115.700 0.035 0.000 2.383 301 S HA -0.109 4.362 4.470 0.002 0.000 0.227 301 S C 1.816 176.412 174.600 -0.006 0.000 1.026 301 S CA 1.056 59.292 58.200 0.059 0.000 0.981 301 S CB -0.557 62.737 63.200 0.157 0.000 0.818 301 S HN 0.696 nan 8.310 nan 0.000 0.472 302 G N -0.325 108.479 108.800 0.008 0.000 2.422 302 G HA2 -0.233 3.728 3.960 0.002 0.000 0.218 302 G HA3 -0.233 3.728 3.960 0.002 0.000 0.218 302 G C 1.132 176.005 174.900 -0.045 0.000 1.146 302 G CA 0.560 45.654 45.100 -0.010 0.000 0.769 302 G HN 0.601 nan 8.290 nan 0.000 0.547 303 W N 0.968 122.116 121.300 -0.254 0.000 2.381 303 W HA 0.100 4.761 4.660 0.001 0.000 0.301 303 W C 2.316 178.711 176.519 -0.206 0.000 1.205 303 W CA 0.854 58.039 57.345 -0.267 0.000 1.285 303 W CB -0.091 28.953 29.460 -0.694 0.000 1.133 303 W HN 0.108 nan 8.180 nan 0.000 0.521 304 L N 0.557 121.810 121.223 0.050 0.000 2.056 304 L HA -0.209 4.132 4.340 0.002 0.000 0.207 304 L C 2.903 179.639 176.870 -0.223 0.000 1.078 304 L CA 1.549 56.347 54.840 -0.069 0.000 0.749 304 L CB -1.034 40.901 42.059 -0.208 0.000 0.901 304 L HN -0.027 nan 8.230 nan 0.000 0.433 305 R N 0.610 120.993 120.500 -0.194 0.000 2.083 305 R HA -0.209 4.132 4.340 0.002 0.000 0.237 305 R C 1.544 177.670 176.300 -0.290 0.000 1.137 305 R CA 2.299 58.284 56.100 -0.193 0.000 0.951 305 R CB -0.426 29.795 30.300 -0.131 0.000 0.851 305 R HN 0.376 nan 8.270 nan 0.000 0.434 306 D N -0.692 119.454 120.400 -0.423 0.000 2.194 306 D HA -0.079 4.562 4.640 0.002 0.000 0.204 306 D C 1.419 177.187 176.300 -0.886 0.000 0.964 306 D CA 1.050 54.653 54.000 -0.662 0.000 0.846 306 D CB -0.081 40.206 40.800 -0.855 0.000 0.962 306 D HN 0.488 nan 8.370 nan 0.000 0.490 307 H N -1.144 117.550 119.070 -0.628 0.000 2.986 307 H HA 0.255 4.812 4.556 0.002 0.000 0.267 307 H C 0.092 175.166 175.328 -0.423 0.000 1.072 307 H CA -0.108 55.548 56.048 -0.655 0.000 1.202 307 H CB 1.583 30.551 29.762 -1.323 0.000 1.535 307 H HN -0.027 nan 8.280 nan 0.000 0.522 308 L N 3.508 124.537 121.223 -0.323 0.000 2.475 308 L HA 0.319 4.660 4.340 0.002 0.000 0.253 308 L C -2.182 174.513 176.870 -0.291 0.000 1.483 308 L CA -1.558 53.049 54.840 -0.388 0.000 0.869 308 L CB 1.313 43.096 42.059 -0.460 0.000 1.086 308 L HN -0.241 nan 8.230 nan 0.000 0.514 309 P HA -0.063 nan 4.420 nan 0.000 0.239 309 P C 0.926 178.128 177.300 -0.162 0.000 1.184 309 P CA 0.872 63.861 63.100 -0.186 0.000 0.760 309 P CB -0.166 31.436 31.700 -0.164 0.000 0.884 310 T N -2.697 111.740 114.554 -0.195 0.000 3.072 310 T HA 0.077 4.428 4.350 0.002 0.000 0.266 310 T C 0.957 175.591 174.700 -0.110 0.000 1.127 310 T CA 0.171 62.179 62.100 -0.155 0.000 1.107 310 T CB -0.907 67.852 68.868 -0.181 0.000 0.910 310 T HN 0.077 nan 8.240 nan 0.000 0.513 311 V N -1.607 118.240 119.914 -0.110 0.000 2.864 311 V HA 0.611 4.732 4.120 0.002 0.000 0.314 311 V C -0.979 175.095 176.094 -0.034 0.000 1.073 311 V CA -1.494 60.776 62.300 -0.049 0.000 0.956 311 V CB 1.916 33.715 31.823 -0.039 0.000 1.023 311 V HN 0.077 nan 8.190 nan 0.000 0.435 312 D N 4.791 125.215 120.400 0.041 0.000 2.339 312 D HA 0.308 4.949 4.640 0.002 0.000 0.256 312 D C -1.397 174.983 176.300 0.134 0.000 1.214 312 D CA -1.986 52.051 54.000 0.062 0.000 0.877 312 D CB 1.892 42.743 40.800 0.084 0.000 1.111 312 D HN 0.547 nan 8.370 nan 0.000 0.478 313 P HA -0.034 nan 4.420 nan 0.000 0.242 313 P C -0.038 177.415 177.300 0.255 0.000 1.197 313 P CA 0.151 63.294 63.100 0.072 0.000 0.765 313 P CB 0.344 32.023 31.700 -0.035 0.000 0.936 314 D N 2.286 122.811 120.400 0.207 0.000 2.411 314 D HA 0.173 4.814 4.640 0.002 0.000 0.225 314 D C -2.044 174.337 176.300 0.135 0.000 1.156 314 D CA -2.663 51.425 54.000 0.147 0.000 0.874 314 D CB 0.589 41.435 40.800 0.076 0.000 1.034 314 D HN 0.121 nan 8.370 nan 0.000 0.502 315 P HA -0.075 nan 4.420 nan 0.000 0.266 315 P C 1.146 178.343 177.300 -0.172 0.000 1.195 315 P CA -0.229 62.679 63.100 -0.319 0.000 0.768 315 P CB 1.108 32.490 31.700 -0.530 0.000 0.838 316 V N 0.721 120.528 119.914 -0.179 0.000 2.788 316 V HA 0.145 4.266 4.120 0.002 0.000 0.251 316 V C 1.033 177.027 176.094 -0.166 0.000 1.068 316 V CA 0.936 63.170 62.300 -0.110 0.000 1.090 316 V CB -0.907 30.878 31.823 -0.062 0.000 0.710 316 V HN 0.632 nan 8.190 nan 0.000 0.467 317 R N 0.337 120.701 120.500 -0.227 0.000 2.604 317 R HA 0.518 4.859 4.340 0.002 0.000 0.261 317 R C -1.236 174.945 176.300 -0.198 0.000 1.080 317 R CA 0.322 56.307 56.100 -0.190 0.000 0.917 317 R CB 1.991 32.174 30.300 -0.195 0.000 1.252 317 R HN 0.438 nan 8.270 nan 0.000 0.456 318 T N -0.049 114.424 114.554 -0.136 0.000 2.893 318 T HA 0.795 5.147 4.350 0.002 0.000 0.291 318 T C -0.448 174.212 174.700 -0.067 0.000 1.028 318 T CA -0.303 61.731 62.100 -0.110 0.000 0.995 318 T CB 1.797 70.612 68.868 -0.088 0.000 1.051 318 T HN 0.744 nan 8.240 nan 0.000 0.470 319 S N 0.770 116.444 115.700 -0.042 0.000 2.757 319 S HA 0.883 5.354 4.470 0.002 0.000 0.285 319 S C -0.555 174.050 174.600 0.008 0.000 1.196 319 S CA -0.442 57.746 58.200 -0.019 0.000 0.856 319 S CB 1.157 64.342 63.200 -0.025 0.000 1.212 319 S HN 1.522 nan 8.310 nan 0.000 0.516 320 T N -2.216 112.352 114.554 0.023 0.000 2.901 320 T HA 0.802 5.153 4.350 0.002 0.000 0.293 320 T C -0.738 173.999 174.700 0.061 0.000 1.084 320 T CA -0.752 61.378 62.100 0.049 0.000 1.008 320 T CB 1.160 70.060 68.868 0.052 0.000 1.170 320 T HN 1.587 nan 8.240 nan 0.000 0.509 321 C N 2.029 121.382 119.300 0.088 0.000 2.880 321 C HA 0.726 5.187 4.460 0.002 0.000 0.320 321 C C -1.349 173.711 174.990 0.117 0.000 1.176 321 C CA -0.929 58.145 59.018 0.092 0.000 1.390 321 C CB 0.170 27.968 27.740 0.098 0.000 1.846 321 C HN 1.027 nan 8.230 nan 0.000 0.478 322 L N 4.836 126.124 121.223 0.107 0.000 2.275 322 L HA 0.673 5.014 4.340 0.002 0.000 0.288 322 L C 0.638 177.600 176.870 0.153 0.000 1.046 322 L CA -0.140 54.772 54.840 0.121 0.000 0.805 322 L CB 1.213 43.316 42.059 0.074 0.000 1.193 322 L HN 0.880 nan 8.230 nan 0.000 0.426 323 A N 3.853 126.815 122.820 0.237 0.000 2.312 323 A HA 0.785 5.106 4.320 0.002 0.000 0.326 323 A C -0.566 177.183 177.584 0.276 0.000 1.172 323 A CA -0.480 51.747 52.037 0.317 0.000 0.821 323 A CB 1.405 20.690 19.000 0.475 0.000 1.166 323 A HN 0.440 nan 8.150 nan 0.000 0.493 324 V N 3.505 123.540 119.914 0.202 0.000 2.447 324 V HA 0.500 4.621 4.120 0.002 0.000 0.292 324 V C -0.531 175.603 176.094 0.067 0.000 1.021 324 V CA -0.100 62.239 62.300 0.066 0.000 0.850 324 V CB 0.615 32.349 31.823 -0.149 0.000 1.005 324 V HN 0.772 nan 8.190 nan 0.000 0.426 325 L N 5.298 126.594 121.223 0.122 0.000 2.393 325 L HA 0.632 4.973 4.340 0.002 0.000 0.260 325 L C -2.756 174.070 176.870 -0.072 0.000 1.002 325 L CA -2.205 52.646 54.840 0.019 0.000 0.818 325 L CB 3.158 45.276 42.059 0.099 0.000 1.369 325 L HN 0.333 nan 8.230 nan 0.000 0.412 326 P HA 0.049 nan 4.420 nan 0.000 0.265 326 P C 0.315 177.587 177.300 -0.046 0.000 1.193 326 P CA 0.082 62.950 63.100 -0.386 0.000 0.765 326 P CB 0.667 32.070 31.700 -0.495 0.000 0.823 327 T N 0.043 114.635 114.554 0.065 0.000 2.821 327 T HA -0.128 4.224 4.350 0.002 0.000 0.267 327 T C 0.617 175.354 174.700 0.062 0.000 1.046 327 T CA 1.383 63.531 62.100 0.080 0.000 1.139 327 T CB -0.571 68.339 68.868 0.071 0.000 0.871 327 T HN 0.509 nan 8.240 nan 0.000 0.454 328 D N 2.225 122.667 120.400 0.071 0.000 2.336 328 D HA 0.106 4.747 4.640 0.002 0.000 0.249 328 D C -1.347 174.966 176.300 0.021 0.000 1.213 328 D CA -2.583 51.449 54.000 0.054 0.000 0.870 328 D CB 1.318 42.166 40.800 0.079 0.000 1.076 328 D HN 0.065 nan 8.370 nan 0.000 0.483 329 P HA -0.186 nan 4.420 nan 0.000 0.226 329 P C 0.541 177.831 177.300 -0.016 0.000 1.146 329 P CA 0.905 63.991 63.100 -0.023 0.000 0.773 329 P CB 0.182 31.867 31.700 -0.025 0.000 0.772 330 E N -1.171 119.035 120.200 0.009 0.000 2.478 330 E HA 0.005 4.356 4.350 0.002 0.000 0.194 330 E C 0.671 177.288 176.600 0.029 0.000 1.045 330 E CA 0.145 56.558 56.400 0.021 0.000 0.868 330 E CB -0.108 29.611 29.700 0.032 0.000 0.885 330 E HN -0.004 nan 8.360 nan 0.000 0.505 331 R N 0.564 121.077 120.500 0.022 0.000 2.589 331 R HA 0.327 4.669 4.340 0.002 0.000 0.293 331 R C -0.059 176.184 176.300 -0.094 0.000 0.963 331 R CA -0.509 55.611 56.100 0.034 0.000 0.905 331 R CB 1.454 31.839 30.300 0.140 0.000 1.144 331 R HN 0.107 nan 8.270 nan 0.000 0.459 332 Q N 0.451 120.158 119.800 -0.155 0.000 2.391 332 Q HA 0.348 4.689 4.340 0.002 0.000 0.243 332 Q C -0.645 174.848 176.000 -0.845 0.000 0.874 332 Q CA 0.766 56.264 55.803 -0.508 0.000 0.950 332 Q CB 0.696 29.078 28.738 -0.592 0.000 1.103 332 Q HN 0.435 nan 8.270 nan 0.000 0.544 333 F N -0.869 119.127 119.950 0.077 0.000 2.601 333 F HA 0.475 5.004 4.527 0.002 0.000 0.309 333 F C -0.876 175.043 175.800 0.199 0.000 1.089 333 F CA -1.050 57.011 58.000 0.102 0.000 0.940 333 F CB 1.626 40.747 39.000 0.203 0.000 1.273 333 F HN -0.227 nan 8.300 nan 0.000 0.450 334 F N 3.703 123.755 119.950 0.171 0.000 2.382 334 F HA 0.595 5.123 4.527 0.002 0.000 0.361 334 F C -0.871 174.930 175.800 0.003 0.000 1.109 334 F CA -0.987 57.037 58.000 0.039 0.000 1.031 334 F CB 1.657 40.641 39.000 -0.026 0.000 1.234 334 F HN 0.202 nan 8.300 nan 0.000 0.445 335 L N 4.250 125.572 121.223 0.165 0.000 2.555 335 L HA 0.838 5.180 4.340 0.002 0.000 0.264 335 L C -0.652 176.206 176.870 -0.019 0.000 0.972 335 L CA 0.112 54.968 54.840 0.026 0.000 0.876 335 L CB 1.423 43.345 42.059 -0.229 0.000 1.216 335 L HN 0.621 nan 8.230 nan 0.000 0.415 336 G N 1.501 110.295 108.800 -0.010 0.000 2.348 336 G HA2 0.480 4.441 3.960 0.002 0.000 0.296 336 G HA3 0.480 4.441 3.960 0.002 0.000 0.296 336 G C -0.920 173.969 174.900 -0.018 0.000 1.258 336 G CA 0.124 45.210 45.100 -0.024 0.000 0.868 336 G HN 0.698 nan 8.290 nan 0.000 0.488 337 T N -2.357 112.183 114.554 -0.023 0.000 2.923 337 T HA 0.647 4.998 4.350 0.002 0.000 0.281 337 T C 1.079 175.763 174.700 -0.025 0.000 0.995 337 T CA 0.624 62.713 62.100 -0.018 0.000 0.985 337 T CB 1.711 70.570 68.868 -0.016 0.000 1.114 337 T HN 1.711 nan 8.240 nan 0.000 0.548 338 A N -0.183 122.625 122.820 -0.019 0.000 2.370 338 A HA 0.251 4.572 4.320 0.002 0.000 0.238 338 A C 2.152 179.717 177.584 -0.032 0.000 1.289 338 A CA -0.034 51.987 52.037 -0.027 0.000 0.885 338 A CB -0.879 18.112 19.000 -0.014 0.000 0.961 338 A HN 0.926 nan 8.150 nan 0.000 0.499 339 R N 0.471 120.954 120.500 -0.028 0.000 2.103 339 R HA -0.185 4.156 4.340 0.002 0.000 0.242 339 R C 0.286 176.562 176.300 -0.040 0.000 1.142 339 R CA 2.070 58.153 56.100 -0.029 0.000 0.960 339 R CB -0.112 30.175 30.300 -0.022 0.000 0.858 339 R HN 0.381 nan 8.270 nan 0.000 0.439 340 D N -0.127 120.249 120.400 -0.040 0.000 2.328 340 D HA 0.016 4.658 4.640 0.002 0.000 0.226 340 D C 1.208 177.491 176.300 -0.028 0.000 1.066 340 D CA 0.451 54.430 54.000 -0.035 0.000 0.861 340 D CB 0.397 41.176 40.800 -0.035 0.000 0.912 340 D HN 0.363 nan 8.370 nan 0.000 0.521 341 L N -0.790 120.406 121.223 -0.046 0.000 2.672 341 L HA 0.298 4.639 4.340 0.002 0.000 0.236 341 L C 0.806 177.607 176.870 -0.116 0.000 1.092 341 L CA 0.160 54.975 54.840 -0.041 0.000 0.887 341 L CB 0.104 42.141 42.059 -0.037 0.000 1.168 341 L HN -0.035 nan 8.230 nan 0.000 0.502 342 M N -3.154 116.359 119.600 -0.145 0.000 2.790 342 M HA 0.392 4.873 4.480 0.002 0.000 0.272 342 M C -1.096 175.094 176.300 -0.183 0.000 1.168 342 M CA -0.615 54.563 55.300 -0.203 0.000 0.829 342 M CB 1.523 34.053 32.600 -0.115 0.000 1.675 342 M HN -0.365 nan 8.290 nan 0.000 0.505 343 T N 1.412 115.828 114.554 -0.230 0.000 2.888 343 T HA 0.218 4.569 4.350 0.002 0.000 0.301 343 T C 0.131 174.650 174.700 -0.302 0.000 1.001 343 T CA 0.654 62.546 62.100 -0.347 0.000 1.147 343 T CB -0.307 68.299 68.868 -0.436 0.000 0.931 343 T HN 0.837 nan 8.240 nan 0.000 0.541 344 H N 0.492 119.543 119.070 -0.030 0.000 2.992 344 H HA -0.166 4.391 4.556 0.002 0.000 0.266 344 H C 1.621 176.935 175.328 -0.024 0.000 1.200 344 H CA 0.770 56.805 56.048 -0.022 0.000 1.135 344 H CB -1.690 28.062 29.762 -0.017 0.000 1.282 344 H HN 0.858 nan 8.280 nan 0.000 0.351 345 G N 1.159 109.973 108.800 0.023 0.000 2.470 345 G HA2 -0.240 3.721 3.960 0.002 0.000 0.220 345 G HA3 -0.240 3.721 3.960 0.002 0.000 0.220 345 G C 1.582 176.489 174.900 0.012 0.000 1.121 345 G CA 0.829 45.932 45.100 0.006 0.000 0.766 345 G HN 0.623 nan 8.290 nan 0.000 0.553 346 E N 1.348 121.559 120.200 0.019 0.000 2.401 346 E HA -0.115 4.236 4.350 0.002 0.000 0.199 346 E C 1.571 178.178 176.600 0.012 0.000 1.023 346 E CA 0.731 57.137 56.400 0.010 0.000 0.859 346 E CB -0.298 29.410 29.700 0.013 0.000 0.780 346 E HN 0.365 nan 8.360 nan 0.000 0.523 347 K N 0.513 120.930 120.400 0.027 0.000 2.444 347 K HA 0.224 4.545 4.320 0.002 0.000 0.193 347 K C 0.388 176.995 176.600 0.011 0.000 1.024 347 K CA 0.116 56.413 56.287 0.016 0.000 1.077 347 K CB 0.368 32.881 32.500 0.021 0.000 0.833 347 K HN 0.142 nan 8.250 nan 0.000 0.517 348 L N 1.952 123.183 121.223 0.013 0.000 2.316 348 L HA 0.308 4.649 4.340 0.002 0.000 0.280 348 L C -0.492 176.382 176.870 0.005 0.000 1.006 348 L CA -0.844 54.003 54.840 0.012 0.000 0.836 348 L CB 1.790 43.860 42.059 0.018 0.000 1.221 348 L HN -0.258 nan 8.230 nan 0.000 0.418 349 V N 4.465 124.381 119.914 0.003 0.000 2.465 349 V HA 0.368 4.489 4.120 0.002 0.000 0.279 349 V C 0.144 176.250 176.094 0.020 0.000 1.045 349 V CA -0.435 61.867 62.300 0.002 0.000 0.938 349 V CB 1.987 33.806 31.823 -0.007 0.000 0.986 349 V HN 0.426 nan 8.190 nan 0.000 0.467 350 V N 5.302 125.231 119.914 0.026 0.000 2.531 350 V HA 0.359 4.480 4.120 0.002 0.000 0.301 350 V C -1.124 175.021 176.094 0.084 0.000 1.034 350 V CA -0.810 61.517 62.300 0.044 0.000 0.865 350 V CB 1.719 33.555 31.823 0.022 0.000 0.995 350 V HN 0.751 nan 8.190 nan 0.000 0.424 351 Y N 3.420 123.719 120.300 -0.001 0.000 2.478 351 Y HA 0.700 5.251 4.550 0.002 0.000 0.329 351 Y C 0.762 176.684 175.900 0.038 0.000 0.967 351 Y CA -0.952 57.144 58.100 -0.006 0.000 1.255 351 Y CB 1.546 40.002 38.460 -0.008 0.000 1.103 351 Y HN 0.635 nan 8.280 nan 0.000 0.497 352 G N 3.283 111.810 108.800 -0.455 0.000 2.939 352 G HA2 0.526 4.487 3.960 0.002 0.000 0.216 352 G HA3 0.526 4.487 3.960 0.002 0.000 0.216 352 G C -0.268 174.295 174.900 -0.562 0.000 1.125 352 G CA 0.371 45.246 45.100 -0.374 0.000 0.766 352 G HN 0.953 nan 8.290 nan 0.000 0.541 353 A N -1.455 120.981 122.820 -0.641 0.000 2.590 353 A HA 0.811 5.132 4.320 0.002 0.000 0.294 353 A C -0.322 177.195 177.584 -0.112 0.000 1.046 353 A CA 0.136 51.895 52.037 -0.463 0.000 0.684 353 A CB 0.864 19.509 19.000 -0.592 0.000 1.279 353 A HN 1.761 nan 8.150 nan 0.000 0.415 354 G N -0.780 108.081 108.800 0.101 0.000 2.337 354 G HA2 0.369 4.330 3.960 0.002 0.000 0.310 354 G HA3 0.369 4.330 3.960 0.002 0.000 0.310 354 G C -1.298 173.908 174.900 0.510 0.000 1.534 354 G CA -0.306 45.026 45.100 0.387 0.000 0.982 354 G HN 1.608 nan 8.290 nan 0.000 0.672 355 W N 2.000 123.453 121.300 0.256 0.000 2.289 355 W HA 0.552 5.213 4.660 0.002 0.000 0.342 355 W C 0.196 176.946 176.519 0.385 0.000 0.958 355 W CA -0.170 57.316 57.345 0.234 0.000 1.492 355 W CB 0.870 30.405 29.460 0.125 0.000 1.336 355 W HN 1.042 nan 8.180 nan 0.000 0.371 356 A N 4.606 127.612 122.820 0.310 0.000 2.592 356 A HA 0.100 4.421 4.320 0.002 0.000 0.290 356 A C 0.555 178.009 177.584 -0.215 0.000 0.998 356 A CA -0.456 51.664 52.037 0.138 0.000 0.983 356 A CB -0.733 18.507 19.000 0.400 0.000 1.240 356 A HN 0.573 nan 8.150 nan 0.000 0.535 357 F N 2.207 121.984 119.950 -0.289 0.000 2.161 357 F HA -0.216 4.312 4.527 0.002 0.000 0.300 357 F C 2.437 178.049 175.800 -0.313 0.000 1.089 357 F CA 2.378 60.227 58.000 -0.252 0.000 1.282 357 F CB 0.221 39.091 39.000 -0.216 0.000 1.010 357 F HN 0.395 nan 8.300 nan 0.000 0.485 358 K N -1.114 119.031 120.400 -0.425 0.000 2.281 358 K HA -0.184 4.137 4.320 0.002 0.000 0.203 358 K C 0.978 176.995 176.600 -0.973 0.000 1.046 358 K CA 1.572 57.325 56.287 -0.890 0.000 0.938 358 K CB -0.767 30.802 32.500 -1.551 0.000 0.737 358 K HN 0.274 nan 8.250 nan 0.000 0.458 359 F N 0.717 120.254 119.950 -0.688 0.000 2.639 359 F HA 0.205 4.734 4.527 0.002 0.000 0.302 359 F C 1.702 176.844 175.800 -1.095 0.000 1.097 359 F CA -1.159 56.237 58.000 -1.006 0.000 1.294 359 F CB -0.052 37.998 39.000 -1.582 0.000 1.027 359 F HN -0.264 nan 8.300 nan 0.000 0.550 360 V N 1.926 121.384 119.914 -0.761 0.000 2.278 360 V HA -0.275 3.846 4.120 0.002 0.000 0.251 360 V C -0.137 175.571 176.094 -0.643 0.000 1.062 360 V CA 2.381 64.249 62.300 -0.721 0.000 1.038 360 V CB -1.309 30.014 31.823 -0.833 0.000 0.646 360 V HN 0.185 nan 8.190 nan 0.000 0.447 361 P HA -0.136 nan 4.420 nan 0.000 0.216 361 P C 1.842 178.892 177.300 -0.417 0.000 1.153 361 P CA 1.152 63.868 63.100 -0.640 0.000 0.848 361 P CB -0.054 31.087 31.700 -0.932 0.000 0.787 362 L N -1.698 119.261 121.223 -0.440 0.000 2.027 362 L HA -0.064 4.277 4.340 0.002 0.000 0.206 362 L C 2.054 178.829 176.870 -0.158 0.000 1.074 362 L CA 1.934 56.565 54.840 -0.348 0.000 0.745 362 L CB -1.392 40.426 42.059 -0.402 0.000 0.898 362 L HN -0.161 nan 8.230 nan 0.000 0.433 363 F N 0.326 120.027 119.950 -0.415 0.000 2.216 363 F HA 0.017 4.545 4.527 0.002 0.000 0.300 363 F C 2.511 178.120 175.800 -0.317 0.000 1.085 363 F CA 0.722 58.481 58.000 -0.402 0.000 1.326 363 F CB -1.852 36.817 39.000 -0.552 0.000 1.027 363 F HN 0.220 nan 8.300 nan 0.000 0.497 364 G N -0.324 108.408 108.800 -0.114 0.000 2.402 364 G HA2 -0.272 3.689 3.960 0.002 0.000 0.216 364 G HA3 -0.272 3.689 3.960 0.002 0.000 0.216 364 G C 1.888 176.715 174.900 -0.121 0.000 1.162 364 G CA 0.695 45.724 45.100 -0.118 0.000 0.777 364 G HN 0.281 nan 8.290 nan 0.000 0.539 365 R N 0.072 120.485 120.500 -0.146 0.000 2.081 365 R HA 0.030 4.371 4.340 0.002 0.000 0.235 365 R C 2.486 178.746 176.300 -0.066 0.000 1.131 365 R CA 1.234 57.259 56.100 -0.125 0.000 0.960 365 R CB -0.336 29.898 30.300 -0.110 0.000 0.856 365 R HN 0.418 nan 8.270 nan 0.000 0.436 366 I N 0.052 120.578 120.570 -0.074 0.000 2.202 366 I HA -0.333 3.838 4.170 0.002 0.000 0.242 366 I C 2.426 178.510 176.117 -0.055 0.000 1.091 366 I CA 0.985 62.257 61.300 -0.046 0.000 1.368 366 I CB -0.240 37.697 38.000 -0.106 0.000 1.058 366 I HN 0.343 nan 8.210 nan 0.000 0.410 367 C N 0.716 119.972 119.300 -0.072 0.000 2.425 367 C HA -0.149 4.312 4.460 0.002 0.000 0.277 367 C C 3.179 178.137 174.990 -0.054 0.000 1.280 367 C CA 0.960 59.945 59.018 -0.055 0.000 1.744 367 C CB -1.218 26.496 27.740 -0.043 0.000 1.989 367 C HN 0.600 nan 8.230 nan 0.000 0.491 368 A N 0.738 123.518 122.820 -0.066 0.000 1.902 368 A HA -0.189 4.132 4.320 0.002 0.000 0.217 368 A C 1.784 179.329 177.584 -0.067 0.000 1.181 368 A CA 2.157 54.150 52.037 -0.073 0.000 0.623 368 A CB -0.599 18.342 19.000 -0.098 0.000 0.818 368 A HN 0.521 nan 8.150 nan 0.000 0.443 369 D N 0.233 120.604 120.400 -0.049 0.000 2.092 369 D HA -0.141 4.500 4.640 0.002 0.000 0.193 369 D C 1.943 178.217 176.300 -0.044 0.000 0.994 369 D CA 1.239 55.217 54.000 -0.036 0.000 0.828 369 D CB -0.435 40.363 40.800 -0.003 0.000 0.963 369 D HN 0.445 nan 8.370 nan 0.000 0.450 370 L N 0.402 121.601 121.223 -0.039 0.000 2.083 370 L HA -0.122 4.219 4.340 0.002 0.000 0.209 370 L C 2.446 179.285 176.870 -0.051 0.000 1.083 370 L CA 1.083 55.900 54.840 -0.039 0.000 0.752 370 L CB -0.397 41.642 42.059 -0.032 0.000 0.899 370 L HN -0.010 nan 8.230 nan 0.000 0.433 371 A N -0.763 122.019 122.820 -0.063 0.000 1.968 371 A HA -0.056 4.265 4.320 0.002 0.000 0.217 371 A C 2.126 179.635 177.584 -0.124 0.000 1.169 371 A CA 1.263 53.254 52.037 -0.078 0.000 0.638 371 A CB -0.311 18.644 19.000 -0.074 0.000 0.812 371 A HN 0.223 nan 8.150 nan 0.000 0.446 372 V N -1.131 118.694 119.914 -0.149 0.000 3.644 372 V HA 0.102 4.223 4.120 0.002 0.000 0.267 372 V C 1.549 177.558 176.094 -0.142 0.000 1.277 372 V CA 1.621 63.780 62.300 -0.234 0.000 1.096 372 V CB 0.444 32.089 31.823 -0.297 0.000 0.828 372 V HN 0.611 nan 8.190 nan 0.000 0.446 373 E N -0.894 119.254 120.200 -0.086 0.000 2.712 373 E HA 0.118 4.469 4.350 0.002 0.000 0.221 373 E C 0.558 177.133 176.600 -0.042 0.000 0.943 373 E CA 0.339 56.705 56.400 -0.055 0.000 1.259 373 E CB 0.348 30.023 29.700 -0.041 0.000 1.167 373 E HN 0.351 nan 8.360 nan 0.000 0.569 374 D N -0.296 120.079 120.400 -0.042 0.000 2.978 374 D HA -0.177 4.464 4.640 0.002 0.000 0.205 374 D C -0.523 175.762 176.300 -0.025 0.000 1.093 374 D CA 1.629 55.611 54.000 -0.030 0.000 1.006 374 D CB -1.288 39.498 40.800 -0.024 0.000 1.116 374 D HN 0.358 nan 8.370 nan 0.000 0.419 375 S N -1.596 114.089 115.700 -0.026 0.000 2.537 375 S HA 0.605 5.076 4.470 0.002 0.000 0.270 375 S C -0.723 173.865 174.600 -0.019 0.000 1.142 375 S CA -0.468 57.719 58.200 -0.021 0.000 0.870 375 S CB 3.482 66.668 63.200 -0.024 0.000 1.112 375 S HN 0.041 nan 8.310 nan 0.000 0.466 376 T N 0.156 114.705 114.554 -0.009 0.000 2.907 376 T HA 0.696 5.047 4.350 0.002 0.000 0.292 376 T C 1.087 175.767 174.700 -0.033 0.000 1.043 376 T CA -0.025 62.079 62.100 0.008 0.000 1.003 376 T CB 1.353 70.267 68.868 0.077 0.000 1.084 376 T HN 1.195 nan 8.240 nan 0.000 0.483 377 A N 2.949 125.695 122.820 -0.123 0.000 2.066 377 A HA 0.206 4.527 4.320 0.002 0.000 0.218 377 A C 0.185 177.621 177.584 -0.248 0.000 1.157 377 A CA 0.746 52.650 52.037 -0.221 0.000 0.670 377 A CB -0.601 18.199 19.000 -0.333 0.000 0.804 377 A HN 0.776 nan 8.150 nan 0.000 0.453 378 Y N 0.523 120.800 120.300 -0.040 0.000 2.346 378 Y HA 0.301 4.852 4.550 0.002 0.000 0.330 378 Y C 0.460 176.338 175.900 -0.037 0.000 1.178 378 Y CA -0.981 57.095 58.100 -0.040 0.000 1.331 378 Y CB 0.381 38.810 38.460 -0.052 0.000 1.253 378 Y HN 0.133 nan 8.280 nan 0.000 0.529 379 D N 3.350 123.827 120.400 0.129 0.000 2.339 379 D HA 0.131 4.772 4.640 0.002 0.000 0.241 379 D C -0.065 176.268 176.300 0.056 0.000 1.183 379 D CA -0.239 53.801 54.000 0.066 0.000 0.859 379 D CB 0.517 41.347 40.800 0.049 0.000 1.067 379 D HN 0.474 nan 8.370 nan 0.000 0.484 380 I N 1.110 121.700 120.570 0.034 0.000 3.936 380 I HA 0.164 4.335 4.170 0.002 0.000 0.330 380 I C 1.644 177.773 176.117 0.020 0.000 1.509 380 I CA -0.413 60.893 61.300 0.010 0.000 1.126 380 I CB -0.278 37.710 38.000 -0.021 0.000 1.115 380 I HN 0.200 nan 8.210 nan 0.000 0.424 381 S N 1.533 117.248 115.700 0.026 0.000 2.383 381 S HA -0.180 4.291 4.470 0.002 0.000 0.229 381 S C 1.971 176.597 174.600 0.043 0.000 1.030 381 S CA 1.114 59.330 58.200 0.027 0.000 1.002 381 S CB -0.594 62.620 63.200 0.024 0.000 0.829 381 S HN 0.622 nan 8.310 nan 0.000 0.467 382 R N 0.646 121.182 120.500 0.060 0.000 2.299 382 R HA 0.293 4.634 4.340 0.002 0.000 0.197 382 R C 1.146 177.525 176.300 0.131 0.000 0.971 382 R CA 0.467 56.620 56.100 0.088 0.000 1.030 382 R CB -0.295 30.061 30.300 0.093 0.000 0.932 382 R HN 0.479 nan 8.270 nan 0.000 0.477 383 L N 0.518 121.811 121.223 0.116 0.000 2.653 383 L HA 0.294 4.635 4.340 0.002 0.000 0.231 383 L C 0.635 177.592 176.870 0.145 0.000 1.153 383 L CA -0.566 54.374 54.840 0.166 0.000 0.933 383 L CB 0.007 42.110 42.059 0.074 0.000 1.175 383 L HN -0.023 nan 8.230 nan 0.000 0.473 384 A N 1.496 124.365 122.820 0.080 0.000 2.566 384 A HA 0.216 4.537 4.320 0.002 0.000 0.245 384 A C -2.144 175.391 177.584 -0.082 0.000 1.056 384 A CA -0.680 51.359 52.037 0.004 0.000 0.757 384 A CB -0.616 18.375 19.000 -0.015 0.000 0.979 384 A HN 0.019 nan 8.150 nan 0.000 0.508 385 P HA 0.082 nan 4.420 nan 0.000 0.266 385 P C -0.411 176.486 177.300 -0.672 0.000 1.215 385 P CA 0.250 63.002 63.100 -0.581 0.000 0.763 385 P CB 0.423 31.942 31.700 -0.303 0.000 0.806 386 Q N 2.741 121.837 119.800 -1.173 0.000 2.274 386 Q HA 0.294 4.636 4.340 0.002 0.000 0.256 386 Q C -0.122 175.656 176.000 -0.369 0.000 0.927 386 Q CA -0.438 55.046 55.803 -0.532 0.000 0.939 386 Q CB 0.683 29.288 28.738 -0.220 0.000 1.201 386 Q HN 0.331 nan 8.270 nan 0.000 0.426 387 S N 2.289 117.872 115.700 -0.196 0.000 2.565 387 S HA 0.352 4.824 4.470 0.002 0.000 0.276 387 S C 0.503 175.055 174.600 -0.080 0.000 1.326 387 S CA 0.204 58.331 58.200 -0.123 0.000 1.045 387 S CB 1.055 64.202 63.200 -0.089 0.000 0.918 387 S HN 0.733 nan 8.310 nan 0.000 0.505 388 A N 4.727 127.508 122.820 -0.065 0.000 2.275 388 A HA 0.401 4.722 4.320 0.002 0.000 0.212 388 A C 0.316 177.865 177.584 -0.059 0.000 1.201 388 A CA -0.055 51.951 52.037 -0.053 0.000 0.843 388 A CB -0.298 18.663 19.000 -0.065 0.000 0.873 388 A HN 0.727 nan 8.150 nan 0.000 0.492 389 L N -0.449 120.730 121.223 -0.072 0.000 2.322 389 L HA 0.478 4.819 4.340 0.002 0.000 0.269 389 L C -0.283 176.492 176.870 -0.159 0.000 1.012 389 L CA -1.021 53.763 54.840 -0.093 0.000 0.815 389 L CB 1.396 43.409 42.059 -0.075 0.000 1.295 389 L HN 0.052 nan 8.230 nan 0.000 0.438 390 L N 1.196 122.281 121.223 -0.230 0.000 2.453 390 L HA 0.098 4.439 4.340 0.002 0.000 0.272 390 L C 0.411 176.900 176.870 -0.634 0.000 1.182 390 L CA -0.000 54.608 54.840 -0.386 0.000 0.858 390 L CB 0.122 41.938 42.059 -0.405 0.000 1.120 390 L HN 0.576 nan 8.230 nan 0.000 0.474 391 E N 3.334 123.260 120.200 -0.457 0.000 2.104 391 E HA 0.038 4.389 4.350 0.002 0.000 0.278 391 E C -0.164 176.215 176.600 -0.368 0.000 1.127 391 E CA -0.060 56.135 56.400 -0.343 0.000 0.897 391 E CB 0.376 29.984 29.700 -0.154 0.000 1.043 391 E HN 0.478 nan 8.360 nan 0.000 0.410 392 H N 1.107 120.023 119.070 -0.256 0.000 3.058 392 H HA 0.111 4.668 4.556 0.002 0.000 0.266 392 H C -0.142 175.068 175.328 -0.197 0.000 1.135 392 H CA -0.109 55.801 56.048 -0.230 0.000 1.174 392 H CB 0.351 29.957 29.762 -0.259 0.000 1.581 392 H HN 0.488 nan 8.280 nan 0.000 0.553 393 H N 0.133 119.259 119.070 0.092 0.000 2.547 393 H HA 0.104 4.661 4.556 0.002 0.000 0.362 393 H C 0.905 176.278 175.328 0.075 0.000 1.181 393 H CA -0.206 55.888 56.048 0.076 0.000 1.376 393 H CB 1.505 31.288 29.762 0.035 0.000 1.488 393 H HN 0.205 nan 8.280 nan 0.000 0.583 394 H N 0.000 119.158 119.070 0.147 0.000 2.539 394 H HA 0.000 4.557 4.556 0.002 0.000 0.296 394 H CA 0.000 56.087 56.048 0.065 0.000 1.023 394 H CB 0.000 29.786 29.762 0.040 0.000 1.292 394 H HN 0.000 nan 8.280 nan 0.000 0.496