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 1xup_1_X DATA FIRST_RESID 6 DATA SEQUENCE YVMAIDQGTT SSRAIIFDRN GKKIGSSQKE FPQYFPKSGW VEHNANEIWN DATA SEQUENCE SVQSVIAGAF IESGIRPEAI AGIGITNQRE TTVVWDKTTG QPIANAIVWQ DATA SEQUENCE SRQSSPIADQ LKVDGHTEMI HEKTGLVIDA YFSATKVRWL LDNIEGAQEK DATA SEQUENCE ADNGELLFGT IDSWLVWKLT DGQVHVTDYS NASRTMLYNI HKLEWDQEIL DATA SEQUENCE DLLNIPSSML PEVKSNSEVY GHTRSYHFYG SEVPIAGMAG DQQAALFGQM DATA SEQUENCE AFEKGMIKNT YGTGAFIVMN TGEEPQLSDN DLLTTIGYGI NGKVYYALEG DATA SEQUENCE SIFVAGSAIQ WLRDGLRMIE TSPQSEELAA KAKGDNEVYV VPAFTGLGAP DATA SEQUENCE YWDSEARGAV FGLTRGTTKE DFVRATLQAV AYQSKDVIDT MKKDSGIDIP DATA SEQUENCE LLKVDGGAAK NDLLMQFQAD ILDIDVQRAA NLETTALGAA YLAGLAVGFW DATA SEQUENCE KDLDELKSMA EEGQMFTPEM PAEERDNLYE GWKQAVA 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 6 Y HA 0.000 nan 4.550 nan 0.000 0.201 6 Y C 0.000 175.973 175.900 0.122 0.000 1.272 6 Y CA 0.000 58.206 58.100 0.177 0.000 1.940 6 Y CB 0.000 38.556 38.460 0.159 0.000 1.050 7 V N 2.984 123.053 119.914 0.259 0.000 3.032 7 V HA 0.189 4.316 4.120 0.012 0.000 0.307 7 V C -0.056 176.017 176.094 -0.036 0.000 1.097 7 V CA 0.490 62.779 62.300 -0.018 0.000 1.191 7 V CB 0.492 32.152 31.823 -0.272 0.000 0.964 7 V HN 0.496 nan 8.190 nan 0.000 0.494 8 M N 3.395 122.902 119.600 -0.155 0.000 2.386 8 M HA 0.766 5.254 4.480 0.012 0.000 0.293 8 M C -0.785 175.467 176.300 -0.081 0.000 1.120 8 M CA -0.362 54.909 55.300 -0.049 0.000 0.909 8 M CB 1.880 34.414 32.600 -0.110 0.000 1.661 8 M HN 0.873 nan 8.290 nan 0.000 0.452 9 A N 5.594 128.502 122.820 0.146 0.000 2.449 9 A HA 0.935 5.262 4.320 0.012 0.000 0.302 9 A C -1.394 176.317 177.584 0.212 0.000 1.048 9 A CA -0.678 51.457 52.037 0.165 0.000 0.708 9 A CB 1.078 20.206 19.000 0.213 0.000 1.274 9 A HN 1.202 nan 8.150 nan 0.000 0.410 10 I N -1.206 119.450 120.570 0.143 0.000 2.994 10 I HA 0.753 4.931 4.170 0.012 0.000 0.306 10 I C -0.892 175.287 176.117 0.102 0.000 1.195 10 I CA -0.765 60.605 61.300 0.116 0.000 1.001 10 I CB 2.145 40.204 38.000 0.098 0.000 1.244 10 I HN 0.580 nan 8.210 nan 0.000 0.437 11 D N 1.429 121.877 120.400 0.081 0.000 2.487 11 D HA 0.494 5.141 4.640 0.012 0.000 0.262 11 D C -1.133 175.217 176.300 0.084 0.000 1.130 11 D CA -0.141 53.895 54.000 0.061 0.000 1.038 11 D CB 1.324 42.143 40.800 0.031 0.000 1.142 11 D HN 0.664 nan 8.370 nan 0.000 0.575 12 Q N 0.378 120.220 119.800 0.070 0.000 2.443 12 Q HA 0.468 4.815 4.340 0.012 0.000 0.258 12 Q C -0.216 175.831 176.000 0.078 0.000 0.967 12 Q CA 0.066 55.937 55.803 0.114 0.000 0.951 12 Q CB 1.296 30.141 28.738 0.177 0.000 1.459 12 Q HN 0.817 nan 8.270 nan 0.000 0.415 13 G N 2.424 111.293 108.800 0.116 0.000 2.754 13 G HA2 -0.319 3.648 3.960 0.012 0.000 0.241 13 G HA3 -0.319 3.648 3.960 0.012 0.000 0.241 13 G C 0.489 175.469 174.900 0.133 0.000 1.281 13 G CA 1.487 46.656 45.100 0.115 0.000 0.971 13 G HN 1.897 nan 8.290 nan 0.000 0.569 14 T N -3.671 110.972 114.554 0.147 0.000 13.375 14 T HA -0.356 4.001 4.350 0.012 0.000 0.419 14 T C 1.710 176.543 174.700 0.221 0.000 1.441 14 T CA 4.337 66.548 62.100 0.184 0.000 2.356 14 T CB -1.827 67.081 68.868 0.067 0.000 2.802 14 T HN 2.407 nan 8.240 nan 0.000 0.584 15 T N -0.045 114.607 114.554 0.163 0.000 3.220 15 T HA 0.417 4.774 4.350 0.012 0.000 0.262 15 T C -0.197 174.587 174.700 0.140 0.000 0.843 15 T CA 0.334 62.530 62.100 0.160 0.000 0.838 15 T CB 0.682 69.634 68.868 0.139 0.000 1.262 15 T HN 0.788 nan 8.240 nan 0.000 0.613 16 S N 1.821 117.588 115.700 0.112 0.000 2.673 16 S HA 0.335 4.812 4.470 0.012 0.000 0.256 16 S C -0.269 174.373 174.600 0.072 0.000 1.141 16 S CA -0.580 57.671 58.200 0.086 0.000 1.109 16 S CB 1.532 64.766 63.200 0.057 0.000 1.101 16 S HN 0.120 nan 8.310 nan 0.000 0.471 17 S N 3.485 119.236 115.700 0.085 0.000 4.175 17 S HA 0.137 4.614 4.470 0.012 0.000 0.193 17 S C 0.904 175.526 174.600 0.037 0.000 1.373 17 S CA -0.407 57.839 58.200 0.076 0.000 0.908 17 S CB -0.266 63.002 63.200 0.113 0.000 1.547 17 S HN 0.487 nan 8.310 nan 0.000 0.440 18 R N 1.282 121.796 120.500 0.024 0.000 2.840 18 R HA 0.573 4.920 4.340 0.012 0.000 0.282 18 R C 0.180 176.485 176.300 0.007 0.000 1.133 18 R CA -0.198 55.903 56.100 0.003 0.000 1.208 18 R CB 0.350 30.650 30.300 -0.001 0.000 1.160 18 R HN 0.447 nan 8.270 nan 0.000 0.576 19 A N 0.918 123.735 122.820 -0.005 0.000 2.393 19 A HA 0.571 4.898 4.320 0.012 0.000 0.306 19 A C -0.731 176.844 177.584 -0.015 0.000 1.050 19 A CA -0.695 51.342 52.037 -0.001 0.000 0.724 19 A CB 1.057 20.048 19.000 -0.015 0.000 1.248 19 A HN 0.580 nan 8.150 nan 0.000 0.424 20 I N 3.145 123.716 120.570 0.001 0.000 2.420 20 I HA 0.278 4.455 4.170 0.012 0.000 0.282 20 I C -0.701 175.403 176.117 -0.021 0.000 1.019 20 I CA -0.466 60.802 61.300 -0.054 0.000 1.130 20 I CB 1.331 39.276 38.000 -0.090 0.000 1.262 20 I HN 0.648 nan 8.210 nan 0.000 0.454 21 I N 6.385 126.918 120.570 -0.061 0.000 2.532 21 I HA 0.408 4.585 4.170 0.012 0.000 0.292 21 I C -0.750 175.377 176.117 0.017 0.000 1.014 21 I CA 0.335 61.650 61.300 0.025 0.000 1.340 21 I CB 0.577 38.533 38.000 -0.074 0.000 1.422 21 I HN 0.160 nan 8.210 nan 0.000 0.528 22 F N 4.533 124.479 119.950 -0.007 0.000 2.483 22 F HA 0.521 5.055 4.527 0.011 0.000 0.329 22 F C 0.378 176.218 175.800 0.066 0.000 1.064 22 F CA -0.529 57.487 58.000 0.027 0.000 0.986 22 F CB 0.922 39.939 39.000 0.028 0.000 1.218 22 F HN 0.486 nan 8.300 nan 0.000 0.484 23 D N -1.049 119.423 120.400 0.121 0.000 2.726 23 D HA 0.416 5.063 4.640 0.012 0.000 0.241 23 D C -0.882 175.095 176.300 -0.539 0.000 1.150 23 D CA -0.792 53.068 54.000 -0.234 0.000 1.089 23 D CB 0.586 41.277 40.800 -0.182 0.000 1.260 23 D HN 0.190 nan 8.370 nan 0.000 0.637 24 R N 1.196 121.196 120.500 -0.833 0.000 2.522 24 R HA 0.107 4.454 4.340 0.012 0.000 0.284 24 R C 0.778 177.027 176.300 -0.086 0.000 1.032 24 R CA 0.481 56.291 56.100 -0.483 0.000 1.049 24 R CB -0.369 29.740 30.300 -0.319 0.000 0.956 24 R HN 0.568 nan 8.270 nan 0.000 0.422 25 N N 1.558 120.317 118.700 0.098 0.000 3.773 25 N HA -0.219 4.528 4.740 0.012 0.000 0.227 25 N C -0.659 175.048 175.510 0.330 0.000 0.182 25 N CA 2.468 55.663 53.050 0.243 0.000 3.385 25 N CB -1.560 37.020 38.487 0.156 0.000 1.230 25 N HN 0.785 nan 8.380 nan 0.000 0.280 26 G N 1.328 110.235 108.800 0.178 0.000 2.880 26 G HA2 0.494 4.462 3.960 0.012 0.000 0.303 26 G HA3 0.494 4.462 3.960 0.012 0.000 0.303 26 G C -1.485 173.471 174.900 0.093 0.000 2.853 26 G CA -0.332 44.858 45.100 0.150 0.000 0.748 26 G HN 0.387 nan 8.290 nan 0.000 0.349 27 K N 1.889 122.327 120.400 0.063 0.000 2.523 27 K HA 0.449 4.777 4.320 0.012 0.000 0.257 27 K C -0.845 175.679 176.600 -0.126 0.000 0.932 27 K CA -0.910 55.362 56.287 -0.025 0.000 0.812 27 K CB 3.065 35.544 32.500 -0.035 0.000 1.326 27 K HN 0.593 nan 8.250 nan 0.000 0.433 28 K N 2.735 123.008 120.400 -0.212 0.000 2.307 28 K HA 0.391 4.718 4.320 0.012 0.000 0.263 28 K C 0.200 176.684 176.600 -0.195 0.000 0.973 28 K CA -0.430 55.642 56.287 -0.359 0.000 0.846 28 K CB 0.913 33.135 32.500 -0.463 0.000 1.100 28 K HN 0.566 nan 8.250 nan 0.000 0.438 29 I N 3.101 123.578 120.570 -0.154 0.000 3.425 29 I HA 0.028 4.206 4.170 0.012 0.000 0.298 29 I C 0.981 177.052 176.117 -0.078 0.000 1.278 29 I CA 0.486 61.737 61.300 -0.081 0.000 1.475 29 I CB -1.118 36.861 38.000 -0.034 0.000 1.283 29 I HN 1.036 nan 8.210 nan 0.000 0.540 30 G N 1.536 110.278 108.800 -0.098 0.000 2.692 30 G HA2 -0.234 3.733 3.960 0.012 0.000 0.248 30 G HA3 -0.234 3.733 3.960 0.012 0.000 0.248 30 G C -0.261 174.595 174.900 -0.073 0.000 1.340 30 G CA -0.501 44.553 45.100 -0.076 0.000 0.896 30 G HN 0.405 nan 8.290 nan 0.000 0.570 31 S N -0.412 115.258 115.700 -0.050 0.000 2.501 31 S HA 0.734 5.212 4.470 0.012 0.000 0.301 31 S C 0.317 174.900 174.600 -0.029 0.000 1.096 31 S CA -0.096 58.080 58.200 -0.040 0.000 1.063 31 S CB 1.859 65.040 63.200 -0.030 0.000 1.042 31 S HN 0.943 nan 8.310 nan 0.000 0.494 32 S N 2.238 117.922 115.700 -0.028 0.000 2.617 32 S HA 0.333 4.811 4.470 0.012 0.000 0.269 32 S C -0.404 174.179 174.600 -0.029 0.000 1.292 32 S CA -0.698 57.487 58.200 -0.025 0.000 1.010 32 S CB 0.382 63.568 63.200 -0.024 0.000 0.944 32 S HN 0.529 nan 8.310 nan 0.000 0.536 33 Q N 2.023 121.804 119.800 -0.032 0.000 2.413 33 Q HA 0.403 4.750 4.340 0.012 0.000 0.258 33 Q C -1.021 174.941 176.000 -0.064 0.000 1.037 33 Q CA -0.076 55.704 55.803 -0.039 0.000 0.764 33 Q CB 1.255 29.978 28.738 -0.025 0.000 1.217 33 Q HN 0.486 nan 8.270 nan 0.000 0.490 34 K N 1.765 122.115 120.400 -0.084 0.000 2.471 34 K HA 0.524 4.852 4.320 0.012 0.000 0.252 34 K C -0.790 175.727 176.600 -0.138 0.000 0.938 34 K CA -0.451 55.746 56.287 -0.150 0.000 0.796 34 K CB 2.501 34.914 32.500 -0.145 0.000 1.161 34 K HN 0.428 nan 8.250 nan 0.000 0.425 35 E N 3.549 123.625 120.200 -0.208 0.000 2.372 35 E HA 0.419 4.776 4.350 0.012 0.000 0.279 35 E C -1.646 174.883 176.600 -0.117 0.000 0.946 35 E CA -0.594 55.751 56.400 -0.092 0.000 0.769 35 E CB 1.638 31.337 29.700 -0.001 0.000 1.230 35 E HN 0.471 nan 8.360 nan 0.000 0.442 36 F N 2.313 122.313 119.950 0.083 0.000 2.588 36 F HA 0.374 4.906 4.527 0.008 0.000 0.314 36 F C -2.138 173.740 175.800 0.131 0.000 1.134 36 F CA -2.052 56.004 58.000 0.094 0.000 0.961 36 F CB 2.364 41.418 39.000 0.090 0.000 1.239 36 F HN 0.317 nan 8.300 nan 0.000 0.448 37 P HA -0.027 nan 4.420 nan 0.000 0.267 37 P C -0.907 176.569 177.300 0.292 0.000 1.200 37 P CA 0.040 63.298 63.100 0.265 0.000 0.772 37 P CB 0.528 32.360 31.700 0.220 0.000 0.855 38 Q N 2.274 122.259 119.800 0.310 0.000 2.513 38 Q HA 0.021 4.368 4.340 0.012 0.000 0.227 38 Q C -0.403 175.831 176.000 0.390 0.000 1.257 38 Q CA 0.023 56.080 55.803 0.424 0.000 0.915 38 Q CB -0.651 28.259 28.738 0.287 0.000 1.507 38 Q HN 0.459 nan 8.270 nan 0.000 0.543 39 Y N 3.997 124.304 120.300 0.010 0.000 2.729 39 Y HA -0.001 4.557 4.550 0.014 0.000 0.331 39 Y C -0.612 175.343 175.900 0.092 0.000 1.208 39 Y CA -0.102 57.968 58.100 -0.050 0.000 1.521 39 Y CB 0.038 38.337 38.460 -0.269 0.000 1.233 39 Y HN 0.358 nan 8.280 nan 0.000 0.539 40 F N 7.026 126.661 119.950 -0.525 0.000 2.574 40 F HA 0.569 5.103 4.527 0.012 0.000 0.313 40 F C -2.617 172.903 175.800 -0.467 0.000 1.130 40 F CA -2.936 54.850 58.000 -0.357 0.000 0.936 40 F CB 0.629 39.553 39.000 -0.128 0.000 1.219 40 F HN 0.238 nan 8.300 nan 0.000 0.445 41 P HA -0.020 nan 4.420 nan 0.000 0.208 41 P C -0.865 176.229 177.300 -0.344 0.000 1.195 41 P CA 2.042 64.940 63.100 -0.338 0.000 0.927 41 P CB 0.112 31.782 31.700 -0.051 0.000 0.778 42 K N -4.388 115.950 120.400 -0.104 0.000 2.658 42 K HA 0.444 4.771 4.320 0.012 0.000 0.293 42 K C -0.219 176.388 176.600 0.012 0.000 1.026 42 K CA -0.640 55.595 56.287 -0.087 0.000 0.871 42 K CB 0.745 33.159 32.500 -0.143 0.000 1.524 42 K HN -0.102 nan 8.250 nan 0.000 0.400 43 S N -0.628 115.052 115.700 -0.034 0.000 3.055 43 S HA -0.288 4.189 4.470 0.012 0.000 0.628 43 S C 1.177 175.784 174.600 0.012 0.000 3.040 43 S CA 1.303 59.454 58.200 -0.082 0.000 3.787 43 S CB -1.616 61.403 63.200 -0.301 0.000 0.299 43 S HN 1.129 nan 8.310 nan 0.000 1.470 44 G N -0.687 108.108 108.800 -0.008 0.000 2.848 44 G HA2 0.087 4.055 3.960 0.012 0.000 0.208 44 G HA3 0.087 4.055 3.960 0.012 0.000 0.208 44 G C -0.084 174.967 174.900 0.253 0.000 1.152 44 G CA 0.118 45.269 45.100 0.085 0.000 0.789 44 G HN 0.523 nan 8.290 nan 0.000 0.531 45 W N 1.672 122.955 121.300 -0.028 0.000 1.438 45 W HA 0.413 5.080 4.660 0.011 0.000 0.455 45 W C -0.035 176.483 176.519 -0.002 0.000 0.656 45 W CA -1.615 55.705 57.345 -0.042 0.000 2.049 45 W CB -0.703 28.770 29.460 0.021 0.000 1.683 45 W HN -0.205 nan 8.180 nan 0.000 0.228 46 V N 1.504 121.523 119.914 0.176 0.000 2.054 46 V HA -0.064 4.064 4.120 0.012 0.000 0.243 46 V C 1.045 177.217 176.094 0.130 0.000 1.480 46 V CA 0.039 62.434 62.300 0.158 0.000 1.440 46 V CB -0.615 31.250 31.823 0.069 0.000 1.489 46 V HN 0.287 nan 8.190 nan 0.000 0.502 47 E N 3.071 123.354 120.200 0.139 0.000 2.467 47 E HA -0.041 4.317 4.350 0.012 0.000 0.321 47 E C 0.520 177.219 176.600 0.165 0.000 1.388 47 E CA -0.393 56.078 56.400 0.118 0.000 1.508 47 E CB -0.102 29.668 29.700 0.117 0.000 1.250 47 E HN 0.716 nan 8.360 nan 0.000 0.500 48 H N 3.298 122.423 119.070 0.091 0.000 3.091 48 H HA -0.065 4.499 4.556 0.012 0.000 0.289 48 H C -0.075 175.323 175.328 0.117 0.000 0.995 48 H CA 0.316 56.449 56.048 0.141 0.000 1.461 48 H CB 0.268 30.093 29.762 0.105 0.000 1.510 48 H HN 0.419 nan 8.280 nan 0.000 0.546 49 N N 3.458 122.158 118.700 -0.000 0.000 2.411 49 N HA -0.063 4.685 4.740 0.012 0.000 0.265 49 N C 0.740 176.226 175.510 -0.041 0.000 1.266 49 N CA 0.552 53.570 53.050 -0.053 0.000 0.889 49 N CB 0.677 39.057 38.487 -0.178 0.000 1.069 49 N HN 0.743 nan 8.380 nan 0.000 0.476 50 A N 4.924 127.651 122.820 -0.156 0.000 1.898 50 A HA -0.176 4.151 4.320 0.012 0.000 0.216 50 A C 1.758 179.123 177.584 -0.365 0.000 1.181 50 A CA 1.376 53.203 52.037 -0.349 0.000 0.620 50 A CB -0.363 18.115 19.000 -0.870 0.000 0.819 50 A HN 0.832 nan 8.150 nan 0.000 0.442 51 N N 0.028 118.528 118.700 -0.332 0.000 2.289 51 N HA -0.128 4.619 4.740 0.012 0.000 0.184 51 N C 1.578 177.139 175.510 0.086 0.000 1.016 51 N CA 1.406 54.456 53.050 0.000 0.000 0.872 51 N CB -0.233 38.309 38.487 0.091 0.000 0.973 51 N HN 0.713 nan 8.380 nan 0.000 0.433 52 E N 1.036 121.209 120.200 -0.044 0.000 2.007 52 E HA -0.122 4.235 4.350 0.012 0.000 0.194 52 E C 1.663 178.336 176.600 0.120 0.000 0.999 52 E CA 0.952 57.295 56.400 -0.095 0.000 0.811 52 E CB -0.427 29.140 29.700 -0.222 0.000 0.762 52 E HN 0.265 nan 8.360 nan 0.000 0.450 53 I N 0.732 121.460 120.570 0.264 0.000 2.614 53 I HA -0.122 4.055 4.170 0.012 0.000 0.258 53 I C 1.911 178.241 176.117 0.355 0.000 1.189 53 I CA 1.042 62.554 61.300 0.353 0.000 1.462 53 I CB -0.348 37.882 38.000 0.383 0.000 1.092 53 I HN 0.413 nan 8.210 nan 0.000 0.442 54 W N 0.642 121.999 121.300 0.096 0.000 2.379 54 W HA -0.276 4.393 4.660 0.014 0.000 0.307 54 W C 2.295 178.942 176.519 0.213 0.000 1.200 54 W CA 1.189 58.615 57.345 0.136 0.000 1.297 54 W CB -0.375 29.134 29.460 0.081 0.000 1.140 54 W HN 0.217 nan 8.180 nan 0.000 0.507 55 N N 0.826 119.617 118.700 0.152 0.000 2.091 55 N HA -0.233 4.515 4.740 0.012 0.000 0.193 55 N C 1.871 177.426 175.510 0.075 0.000 1.021 55 N CA 2.214 55.322 53.050 0.096 0.000 0.862 55 N CB -0.874 37.771 38.487 0.263 0.000 1.018 55 N HN 0.116 nan 8.380 nan 0.000 0.429 56 S N -0.752 115.076 115.700 0.213 0.000 2.368 56 S HA -0.041 4.436 4.470 0.012 0.000 0.225 56 S C 1.978 176.542 174.600 -0.060 0.000 1.030 56 S CA 1.289 59.522 58.200 0.054 0.000 0.999 56 S CB -0.322 62.952 63.200 0.124 0.000 0.844 56 S HN 0.195 nan 8.310 nan 0.000 0.459 57 V N 2.291 122.142 119.914 -0.105 0.000 2.515 57 V HA -0.114 4.014 4.120 0.012 0.000 0.250 57 V C 2.767 178.622 176.094 -0.398 0.000 1.058 57 V CA 1.396 63.572 62.300 -0.206 0.000 1.064 57 V CB -0.747 30.993 31.823 -0.138 0.000 0.675 57 V HN 0.453 nan 8.190 nan 0.000 0.461 58 Q N 0.399 119.854 119.800 -0.575 0.000 2.014 58 Q HA -0.202 4.146 4.340 0.012 0.000 0.207 58 Q C 2.550 178.444 176.000 -0.177 0.000 0.993 58 Q CA 2.280 57.814 55.803 -0.447 0.000 0.850 58 Q CB -0.765 27.759 28.738 -0.356 0.000 0.916 58 Q HN 0.633 nan 8.270 nan 0.000 0.417 59 S N 0.450 116.082 115.700 -0.114 0.000 2.399 59 S HA -0.083 4.394 4.470 0.012 0.000 0.231 59 S C 2.131 176.723 174.600 -0.013 0.000 1.022 59 S CA 0.884 59.059 58.200 -0.041 0.000 0.983 59 S CB -0.184 62.992 63.200 -0.040 0.000 0.803 59 S HN 0.142 nan 8.310 nan 0.000 0.480 60 V N 2.296 122.183 119.914 -0.045 0.000 2.594 60 V HA -0.145 3.982 4.120 0.012 0.000 0.253 60 V C 2.009 178.117 176.094 0.022 0.000 1.069 60 V CA 1.109 63.399 62.300 -0.016 0.000 1.082 60 V CB -0.671 31.139 31.823 -0.022 0.000 0.680 60 V HN 0.462 nan 8.190 nan 0.000 0.469 61 I N -0.052 120.535 120.570 0.029 0.000 2.353 61 I HA -0.074 4.103 4.170 0.012 0.000 0.248 61 I C 2.119 178.389 176.117 0.255 0.000 1.119 61 I CA 2.038 63.403 61.300 0.108 0.000 1.417 61 I CB -1.192 36.854 38.000 0.076 0.000 1.078 61 I HN 0.381 nan 8.210 nan 0.000 0.421 62 A N -0.259 122.704 122.820 0.238 0.000 1.853 62 A HA 0.394 4.721 4.320 0.012 0.000 0.204 62 A C 2.198 179.999 177.584 0.362 0.000 1.724 62 A CA 0.590 52.843 52.037 0.360 0.000 1.105 62 A CB -1.025 18.037 19.000 0.102 0.000 1.101 62 A HN 0.280 nan 8.150 nan 0.000 0.495 63 G N 0.482 109.384 108.800 0.170 0.000 2.450 63 G HA2 0.008 3.975 3.960 0.012 0.000 0.220 63 G HA3 0.008 3.975 3.960 0.012 0.000 0.220 63 G C 1.581 176.568 174.900 0.146 0.000 1.130 63 G CA 1.585 46.758 45.100 0.122 0.000 0.760 63 G HN 0.943 nan 8.290 nan 0.000 0.557 64 A N 0.291 123.188 122.820 0.128 0.000 2.076 64 A HA 0.091 4.419 4.320 0.012 0.000 0.220 64 A C 2.033 179.658 177.584 0.069 0.000 1.160 64 A CA 1.109 53.178 52.037 0.054 0.000 0.653 64 A CB -0.552 18.437 19.000 -0.019 0.000 0.801 64 A HN 0.314 nan 8.150 nan 0.000 0.455 65 F N 0.867 120.840 119.950 0.038 0.000 2.236 65 F HA -0.245 4.289 4.527 0.011 0.000 0.302 65 F C 2.169 177.997 175.800 0.047 0.000 1.073 65 F CA 1.481 59.511 58.000 0.050 0.000 1.336 65 F CB -0.622 38.400 39.000 0.036 0.000 1.040 65 F HN 0.443 nan 8.300 nan 0.000 0.507 66 I N -1.344 119.350 120.570 0.207 0.000 2.290 66 I HA -0.349 3.828 4.170 0.012 0.000 0.253 66 I C 1.840 178.015 176.117 0.097 0.000 1.112 66 I CA 1.815 63.189 61.300 0.124 0.000 1.377 66 I CB -0.886 37.162 38.000 0.081 0.000 1.060 66 I HN 0.236 nan 8.210 nan 0.000 0.428 67 E N 1.604 121.851 120.200 0.078 0.000 2.038 67 E HA -0.155 4.203 4.350 0.012 0.000 0.195 67 E C 2.297 178.944 176.600 0.079 0.000 1.000 67 E CA 1.862 58.294 56.400 0.054 0.000 0.803 67 E CB -0.168 29.545 29.700 0.021 0.000 0.750 67 E HN 0.555 nan 8.360 nan 0.000 0.448 68 S N -1.111 114.660 115.700 0.118 0.000 2.489 68 S HA 0.088 4.565 4.470 0.012 0.000 0.228 68 S C 1.456 176.163 174.600 0.178 0.000 0.995 68 S CA 0.531 58.834 58.200 0.172 0.000 0.934 68 S CB 0.481 63.840 63.200 0.265 0.000 0.771 68 S HN 0.566 nan 8.310 nan 0.000 0.522 69 G N 1.777 110.670 108.800 0.154 0.000 3.757 69 G HA2 -0.322 3.645 3.960 0.012 0.000 0.215 69 G HA3 -0.322 3.645 3.960 0.012 0.000 0.215 69 G C 0.284 175.257 174.900 0.122 0.000 1.411 69 G CA -0.019 45.155 45.100 0.123 0.000 0.896 69 G HN 0.683 nan 8.290 nan 0.000 0.581 70 I N 1.037 121.685 120.570 0.129 0.000 2.938 70 I HA 0.697 4.874 4.170 0.012 0.000 0.285 70 I C 0.789 176.960 176.117 0.090 0.000 1.182 70 I CA -0.493 60.845 61.300 0.064 0.000 1.388 70 I CB 0.414 38.404 38.000 -0.016 0.000 1.390 70 I HN 0.324 nan 8.210 nan 0.000 0.600 71 R N 3.263 123.720 120.500 -0.071 0.000 2.843 71 R HA 0.449 4.796 4.340 0.012 0.000 0.232 71 R C -2.182 173.863 176.300 -0.425 0.000 1.305 71 R CA -2.467 53.430 56.100 -0.338 0.000 1.096 71 R CB -0.854 29.262 30.300 -0.307 0.000 1.455 71 R HN 0.376 nan 8.270 nan 0.000 0.520 72 P HA -0.004 nan 4.420 nan 0.000 0.233 72 P C -0.136 177.063 177.300 -0.169 0.000 1.576 72 P CA 1.139 64.009 63.100 -0.384 0.000 0.962 72 P CB -0.262 31.207 31.700 -0.384 0.000 1.859 73 E N -0.044 120.079 120.200 -0.129 0.000 2.846 73 E HA 0.376 4.733 4.350 0.012 0.000 0.211 73 E C -0.378 176.176 176.600 -0.077 0.000 0.975 73 E CA -0.211 56.136 56.400 -0.089 0.000 1.211 73 E CB 0.632 30.278 29.700 -0.091 0.000 1.052 73 E HN 0.084 nan 8.360 nan 0.000 0.487 74 A N 1.544 124.314 122.820 -0.083 0.000 3.024 74 A HA 0.308 4.636 4.320 0.012 0.000 0.251 74 A C -0.526 177.015 177.584 -0.073 0.000 1.267 74 A CA -0.604 51.373 52.037 -0.100 0.000 1.050 74 A CB -0.795 18.081 19.000 -0.207 0.000 1.400 74 A HN 0.300 nan 8.150 nan 0.000 0.756 75 I N -2.908 117.683 120.570 0.035 0.000 3.516 75 I HA 1.054 5.231 4.170 0.012 0.000 0.297 75 I C 0.208 176.400 176.117 0.125 0.000 1.139 75 I CA -0.956 60.411 61.300 0.111 0.000 1.020 75 I CB 1.941 40.041 38.000 0.167 0.000 1.341 75 I HN 0.470 nan 8.210 nan 0.000 0.490 76 A N 0.323 123.206 122.820 0.105 0.000 3.502 76 A HA 0.809 5.136 4.320 0.012 0.000 0.264 76 A C -0.062 177.541 177.584 0.033 0.000 1.099 76 A CA -0.296 51.788 52.037 0.079 0.000 0.690 76 A CB 0.122 19.140 19.000 0.030 0.000 1.449 76 A HN 1.069 nan 8.150 nan 0.000 0.700 77 G N -0.208 108.588 108.800 -0.007 0.000 2.398 77 G HA2 0.487 4.455 3.960 0.012 0.000 0.246 77 G HA3 0.487 4.455 3.960 0.012 0.000 0.246 77 G C -0.548 174.339 174.900 -0.022 0.000 1.289 77 G CA -0.050 45.053 45.100 0.005 0.000 0.869 77 G HN 0.497 nan 8.290 nan 0.000 0.543 78 I N 2.436 123.020 120.570 0.022 0.000 2.390 78 I HA 0.296 4.474 4.170 0.012 0.000 0.283 78 I C 0.849 176.996 176.117 0.049 0.000 1.016 78 I CA -0.636 60.672 61.300 0.015 0.000 1.151 78 I CB 1.688 39.717 38.000 0.049 0.000 1.293 78 I HN 0.546 nan 8.210 nan 0.000 0.458 79 G N 7.566 116.386 108.800 0.034 0.000 2.353 79 G HA2 0.654 4.621 3.960 0.012 0.000 0.284 79 G HA3 0.654 4.621 3.960 0.012 0.000 0.284 79 G C -0.479 174.478 174.900 0.095 0.000 1.172 79 G CA -0.360 44.785 45.100 0.075 0.000 0.854 79 G HN 0.516 nan 8.290 nan 0.000 0.485 80 I N 1.635 122.272 120.570 0.112 0.000 2.433 80 I HA 0.395 4.572 4.170 0.012 0.000 0.292 80 I C 0.047 176.232 176.117 0.113 0.000 1.001 80 I CA -0.770 60.603 61.300 0.123 0.000 1.119 80 I CB 2.391 40.478 38.000 0.144 0.000 1.289 80 I HN 0.512 nan 8.210 nan 0.000 0.438 81 T N 2.451 117.064 114.554 0.097 0.000 2.812 81 T HA 0.541 4.898 4.350 0.012 0.000 0.282 81 T C -0.688 174.037 174.700 0.042 0.000 0.990 81 T CA -0.885 61.250 62.100 0.058 0.000 0.960 81 T CB 1.404 70.291 68.868 0.032 0.000 0.948 81 T HN 0.744 nan 8.240 nan 0.000 0.438 82 N N 2.067 120.777 118.700 0.016 0.000 2.357 82 N HA 0.227 4.975 4.740 0.012 0.000 0.284 82 N C -0.910 174.542 175.510 -0.096 0.000 1.236 82 N CA -1.010 52.044 53.050 0.007 0.000 0.774 82 N CB 1.944 40.484 38.487 0.088 0.000 1.534 82 N HN 0.847 nan 8.380 nan 0.000 0.478 83 Q N 0.748 120.460 119.800 -0.147 0.000 2.274 83 Q HA 0.095 4.442 4.340 0.012 0.000 0.280 83 Q C 0.330 176.220 176.000 -0.184 0.000 1.047 83 Q CA -0.293 55.299 55.803 -0.353 0.000 0.907 83 Q CB 0.773 29.267 28.738 -0.407 0.000 1.171 83 Q HN 0.576 nan 8.270 nan 0.000 0.381 84 R N 1.546 121.906 120.500 -0.233 0.000 2.919 84 R HA 0.103 4.451 4.340 0.012 0.000 0.284 84 R C -0.275 176.057 176.300 0.054 0.000 1.104 84 R CA -0.205 55.855 56.100 -0.068 0.000 1.207 84 R CB 0.237 30.480 30.300 -0.094 0.000 1.162 84 R HN 0.839 nan 8.270 nan 0.000 0.561 85 E N -1.227 119.011 120.200 0.063 0.000 3.221 85 E HA -0.265 4.092 4.350 0.012 0.000 0.410 85 E C -0.528 176.140 176.600 0.113 0.000 1.531 85 E CA 2.753 59.204 56.400 0.085 0.000 1.285 85 E CB -1.671 28.081 29.700 0.088 0.000 1.542 85 E HN 0.931 nan 8.360 nan 0.000 0.482 86 T N 0.008 114.644 114.554 0.136 0.000 3.110 86 T HA -0.224 4.133 4.350 0.012 0.000 0.445 86 T C 0.050 174.788 174.700 0.064 0.000 0.772 86 T CA 1.068 63.233 62.100 0.109 0.000 2.271 86 T CB -1.556 67.395 68.868 0.138 0.000 1.657 86 T HN 0.595 nan 8.240 nan 0.000 0.594 87 T N 1.360 115.938 114.554 0.040 0.000 2.932 87 T HA 0.445 4.802 4.350 0.012 0.000 0.312 87 T C 0.125 174.777 174.700 -0.081 0.000 1.071 87 T CA -0.260 61.846 62.100 0.009 0.000 1.128 87 T CB 0.334 69.214 68.868 0.019 0.000 0.984 87 T HN 0.473 nan 8.240 nan 0.000 0.549 88 V N 5.070 124.867 119.914 -0.195 0.000 2.711 88 V HA 0.490 4.617 4.120 0.012 0.000 0.304 88 V C -0.591 175.034 176.094 -0.780 0.000 1.097 88 V CA -0.954 61.066 62.300 -0.466 0.000 0.906 88 V CB 2.003 33.505 31.823 -0.534 0.000 1.015 88 V HN 0.763 nan 8.190 nan 0.000 0.427 89 V N 3.765 123.273 119.914 -0.677 0.000 2.495 89 V HA 0.569 4.697 4.120 0.012 0.000 0.298 89 V C -0.544 175.235 176.094 -0.525 0.000 1.031 89 V CA -0.400 61.588 62.300 -0.520 0.000 0.871 89 V CB 2.035 33.687 31.823 -0.284 0.000 0.988 89 V HN 0.838 nan 8.190 nan 0.000 0.432 90 W N 0.729 121.900 121.300 -0.215 0.000 2.848 90 W HA 0.481 5.147 4.660 0.011 0.000 0.396 90 W C -0.498 175.931 176.519 -0.149 0.000 1.553 90 W CA -0.646 56.558 57.345 -0.234 0.000 1.488 90 W CB 0.951 30.117 29.460 -0.490 0.000 1.732 90 W HN 0.369 nan 8.180 nan 0.000 0.681 91 D N 1.546 122.061 120.400 0.193 0.000 2.622 91 D HA 0.142 4.790 4.640 0.012 0.000 0.262 91 D C 0.882 177.250 176.300 0.114 0.000 1.189 91 D CA -0.006 54.063 54.000 0.114 0.000 0.985 91 D CB 0.658 41.520 40.800 0.104 0.000 0.994 91 D HN 0.360 nan 8.370 nan 0.000 0.513 92 K N 0.006 120.451 120.400 0.074 0.000 11.088 92 K HA -0.343 3.985 4.320 0.012 0.000 0.518 92 K C 0.464 177.160 176.600 0.159 0.000 0.411 92 K CA 2.538 58.860 56.287 0.060 0.000 1.873 92 K CB -1.050 31.488 32.500 0.065 0.000 0.794 92 K HN 0.342 nan 8.250 nan 0.000 1.246 93 T N 0.135 114.804 114.554 0.192 0.000 2.975 93 T HA 0.163 4.521 4.350 0.012 0.000 0.261 93 T C -0.208 174.666 174.700 0.291 0.000 0.984 93 T CA 0.464 62.720 62.100 0.260 0.000 0.911 93 T CB 0.729 69.670 68.868 0.121 0.000 1.127 93 T HN 0.440 nan 8.240 nan 0.000 0.514 94 T N 1.902 116.595 114.554 0.232 0.000 2.814 94 T HA 0.387 4.744 4.350 0.012 0.000 0.297 94 T C 1.692 176.606 174.700 0.357 0.000 0.956 94 T CA -0.115 62.120 62.100 0.225 0.000 1.123 94 T CB 1.440 70.398 68.868 0.150 0.000 0.902 94 T HN 0.244 nan 8.240 nan 0.000 0.528 95 G N 2.393 111.441 108.800 0.413 0.000 2.442 95 G HA2 -0.174 3.793 3.960 0.012 0.000 0.219 95 G HA3 -0.174 3.793 3.960 0.012 0.000 0.219 95 G C 0.586 175.709 174.900 0.371 0.000 1.141 95 G CA 0.343 45.768 45.100 0.541 0.000 0.763 95 G HN 0.651 nan 8.290 nan 0.000 0.554 96 Q N 2.121 122.074 119.800 0.254 0.000 2.317 96 Q HA 0.168 4.515 4.340 0.012 0.000 0.286 96 Q C -1.910 174.177 176.000 0.145 0.000 1.198 96 Q CA -0.585 55.328 55.803 0.184 0.000 0.973 96 Q CB 0.525 29.343 28.738 0.133 0.000 1.207 96 Q HN 0.332 nan 8.270 nan 0.000 0.416 97 P HA -0.039 nan 4.420 nan 0.000 0.274 97 P C 0.350 177.652 177.300 0.003 0.000 1.260 97 P CA 0.001 63.114 63.100 0.022 0.000 0.793 97 P CB 0.625 32.329 31.700 0.006 0.000 1.048 98 I N -3.586 116.955 120.570 -0.048 0.000 3.030 98 I HA 0.268 4.445 4.170 0.012 0.000 0.270 98 I C 1.108 177.204 176.117 -0.035 0.000 1.211 98 I CA 0.801 62.076 61.300 -0.042 0.000 1.479 98 I CB -0.162 37.794 38.000 -0.073 0.000 1.105 98 I HN 0.305 nan 8.210 nan 0.000 0.447 99 A N 0.061 122.857 122.820 -0.039 0.000 1.717 99 A HA 0.409 4.737 4.320 0.012 0.000 0.130 99 A C 0.095 177.671 177.584 -0.013 0.000 1.521 99 A CA -0.064 51.964 52.037 -0.015 0.000 2.623 99 A CB 0.315 19.308 19.000 -0.011 0.000 2.723 99 A HN 0.356 nan 8.150 nan 0.000 1.296 100 N N -2.630 116.048 118.700 -0.037 0.000 3.453 100 N HA 0.462 5.209 4.740 0.012 0.000 0.350 100 N C -1.595 173.869 175.510 -0.076 0.000 1.449 100 N CA 0.236 53.255 53.050 -0.051 0.000 0.863 100 N CB 0.804 39.294 38.487 0.006 0.000 2.022 100 N HN 0.956 nan 8.380 nan 0.000 0.473 101 A N 1.060 123.852 122.820 -0.046 0.000 2.271 101 A HA 0.652 4.979 4.320 0.012 0.000 0.317 101 A C -0.740 176.864 177.584 0.034 0.000 1.245 101 A CA -0.267 51.752 52.037 -0.030 0.000 0.857 101 A CB -0.127 18.848 19.000 -0.041 0.000 1.175 101 A HN 0.371 nan 8.150 nan 0.000 0.512 102 I N 4.200 124.773 120.570 0.004 0.000 2.256 102 I HA 0.160 4.337 4.170 0.012 0.000 0.294 102 I C 0.749 176.869 176.117 0.004 0.000 1.127 102 I CA -0.031 61.261 61.300 -0.014 0.000 1.247 102 I CB 0.363 38.307 38.000 -0.093 0.000 1.460 102 I HN 0.515 nan 8.210 nan 0.000 0.511 103 V N 4.433 124.358 119.914 0.019 0.000 3.484 103 V HA -0.020 4.107 4.120 0.012 0.000 0.304 103 V C 1.581 177.688 176.094 0.022 0.000 1.116 103 V CA -0.176 62.138 62.300 0.024 0.000 1.187 103 V CB 0.057 31.827 31.823 -0.088 0.000 1.062 103 V HN 0.944 nan 8.190 nan 0.000 0.489 104 W N 0.236 121.547 121.300 0.019 0.000 2.313 104 W HA -0.197 4.470 4.660 0.011 0.000 0.293 104 W C 1.172 177.763 176.519 0.120 0.000 1.216 104 W CA 1.286 58.668 57.345 0.062 0.000 1.223 104 W CB -0.736 28.759 29.460 0.060 0.000 1.138 104 W HN 0.794 nan 8.180 nan 0.000 0.535 105 Q N 2.130 121.517 119.800 -0.688 0.000 2.490 105 Q HA 0.387 4.734 4.340 0.012 0.000 0.226 105 Q C -1.004 174.966 176.000 -0.050 0.000 1.132 105 Q CA 0.173 55.689 55.803 -0.478 0.000 0.928 105 Q CB 0.459 28.651 28.738 -0.909 0.000 1.299 105 Q HN -0.030 nan 8.270 nan 0.000 0.528 106 S N 2.747 118.600 115.700 0.254 0.000 2.567 106 S HA 0.584 5.062 4.470 0.012 0.000 0.270 106 S C -1.674 173.099 174.600 0.288 0.000 1.152 106 S CA -0.828 57.483 58.200 0.185 0.000 0.835 106 S CB 1.856 65.059 63.200 0.004 0.000 1.115 106 S HN 0.651 nan 8.310 nan 0.000 0.459 107 R N 1.707 122.267 120.500 0.098 0.000 2.585 107 R HA 0.358 4.706 4.340 0.012 0.000 0.288 107 R C -0.733 175.568 176.300 0.002 0.000 1.194 107 R CA -0.152 55.985 56.100 0.062 0.000 1.006 107 R CB 0.429 30.757 30.300 0.047 0.000 1.229 107 R HN 0.874 nan 8.270 nan 0.000 0.412 108 Q N 1.154 120.877 119.800 -0.128 0.000 1.752 108 Q HA 0.109 4.457 4.340 0.012 0.000 0.169 108 Q C -0.375 175.531 176.000 -0.157 0.000 0.747 108 Q CA -0.104 55.616 55.803 -0.138 0.000 0.814 108 Q CB 0.578 28.993 28.738 -0.538 0.000 1.218 108 Q HN 0.434 nan 8.270 nan 0.000 0.384 109 S N 0.889 116.490 115.700 -0.165 0.000 2.478 109 S HA 0.032 4.509 4.470 0.012 0.000 0.222 109 S C 1.733 176.438 174.600 0.175 0.000 1.008 109 S CA 0.735 58.993 58.200 0.097 0.000 0.928 109 S CB 0.204 63.438 63.200 0.058 0.000 0.781 109 S HN 0.340 nan 8.310 nan 0.000 0.518 110 S N 3.153 118.926 115.700 0.121 0.000 2.377 110 S HA -0.110 4.367 4.470 0.012 0.000 0.224 110 S C -0.589 174.092 174.600 0.135 0.000 1.042 110 S CA 1.510 59.781 58.200 0.118 0.000 1.086 110 S CB -1.725 61.532 63.200 0.096 0.000 0.995 110 S HN 0.355 nan 8.310 nan 0.000 0.428 111 P HA 0.020 nan 4.420 nan 0.000 0.221 111 P C 1.015 178.399 177.300 0.140 0.000 1.145 111 P CA 0.833 64.019 63.100 0.144 0.000 0.795 111 P CB -0.089 31.712 31.700 0.168 0.000 0.775 112 I N -0.865 119.811 120.570 0.177 0.000 2.480 112 I HA -0.064 4.114 4.170 0.012 0.000 0.251 112 I C 2.027 178.215 176.117 0.118 0.000 1.124 112 I CA 0.769 62.157 61.300 0.147 0.000 1.444 112 I CB -1.293 36.829 38.000 0.204 0.000 1.098 112 I HN -0.192 nan 8.210 nan 0.000 0.428 113 A N -0.036 122.863 122.820 0.131 0.000 2.264 113 A HA -0.130 4.198 4.320 0.012 0.000 0.207 113 A C 1.742 179.378 177.584 0.088 0.000 1.196 113 A CA 0.814 52.917 52.037 0.110 0.000 0.778 113 A CB -0.783 18.290 19.000 0.121 0.000 0.779 113 A HN 0.329 nan 8.150 nan 0.000 0.483 114 D N -0.155 120.293 120.400 0.080 0.000 2.103 114 D HA -0.168 4.479 4.640 0.012 0.000 0.190 114 D C 1.312 177.645 176.300 0.055 0.000 0.997 114 D CA 1.433 55.472 54.000 0.065 0.000 0.833 114 D CB -0.115 40.720 40.800 0.059 0.000 0.961 114 D HN 0.557 nan 8.370 nan 0.000 0.447 115 Q N 0.083 119.911 119.800 0.047 0.000 3.141 115 Q HA 0.191 4.538 4.340 0.012 0.000 0.304 115 Q C 0.138 176.158 176.000 0.034 0.000 1.305 115 Q CA 0.126 55.949 55.803 0.033 0.000 0.929 115 Q CB -0.190 28.561 28.738 0.022 0.000 1.701 115 Q HN 0.152 nan 8.270 nan 0.000 0.483 116 L N -0.719 120.532 121.223 0.048 0.000 1.382 116 L HA 0.092 4.439 4.340 0.012 0.000 0.119 116 L C 1.358 178.274 176.870 0.076 0.000 1.393 116 L CA 1.195 56.068 54.840 0.055 0.000 1.170 116 L CB -0.381 41.717 42.059 0.066 0.000 2.429 116 L HN 0.322 nan 8.230 nan 0.000 0.470 117 K N 0.610 121.060 120.400 0.082 0.000 2.032 117 K HA -0.077 4.251 4.320 0.012 0.000 0.209 117 K C 0.972 177.620 176.600 0.080 0.000 1.048 117 K CA 2.189 58.530 56.287 0.090 0.000 0.927 117 K CB -0.840 31.713 32.500 0.089 0.000 0.712 117 K HN 0.317 nan 8.250 nan 0.000 0.441 118 V N -0.806 119.149 119.914 0.068 0.000 3.337 118 V HA 0.157 4.285 4.120 0.012 0.000 0.343 118 V C -0.410 175.723 176.094 0.063 0.000 1.302 118 V CA 0.029 62.364 62.300 0.059 0.000 1.268 118 V CB -0.219 31.633 31.823 0.049 0.000 1.185 118 V HN 0.111 nan 8.190 nan 0.000 0.447 119 D N 0.872 121.322 120.400 0.083 0.000 2.440 119 D HA 0.349 4.996 4.640 0.012 0.000 0.216 119 D C 1.916 178.337 176.300 0.202 0.000 1.150 119 D CA 0.818 54.883 54.000 0.109 0.000 0.832 119 D CB 0.977 41.816 40.800 0.064 0.000 0.992 119 D HN 0.573 nan 8.370 nan 0.000 0.502 120 G N 1.047 109.927 108.800 0.134 0.000 2.377 120 G HA2 -0.363 3.604 3.960 0.012 0.000 0.250 120 G HA3 -0.363 3.604 3.960 0.012 0.000 0.250 120 G C 0.570 175.508 174.900 0.063 0.000 1.039 120 G CA 0.206 45.357 45.100 0.085 0.000 0.625 120 G HN 0.461 nan 8.290 nan 0.000 0.526 121 H N 1.595 120.676 119.070 0.018 0.000 3.262 121 H HA 0.429 4.993 4.556 0.012 0.000 0.270 121 H C 1.858 177.207 175.328 0.035 0.000 1.431 121 H CA 1.381 57.441 56.048 0.021 0.000 1.237 121 H CB -0.148 29.628 29.762 0.023 0.000 1.443 121 H HN 0.578 nan 8.280 nan 0.000 0.609 122 T N -4.623 109.995 114.554 0.107 0.000 3.010 122 T HA 0.019 4.376 4.350 0.012 0.000 0.253 122 T C 1.683 176.463 174.700 0.134 0.000 0.939 122 T CA -0.306 61.873 62.100 0.132 0.000 0.910 122 T CB 0.449 69.407 68.868 0.150 0.000 1.226 122 T HN 0.076 nan 8.240 nan 0.000 0.508 123 E N 2.624 122.812 120.200 -0.021 0.000 2.085 123 E HA -0.119 4.239 4.350 0.012 0.000 0.194 123 E C 2.368 178.947 176.600 -0.034 0.000 0.994 123 E CA 1.623 57.917 56.400 -0.176 0.000 0.801 123 E CB -0.400 29.194 29.700 -0.176 0.000 0.743 123 E HN 0.696 nan 8.360 nan 0.000 0.453 124 M N -0.445 119.155 119.600 -0.000 0.000 2.279 124 M HA -0.102 4.385 4.480 0.012 0.000 0.264 124 M C 1.727 178.066 176.300 0.065 0.000 1.062 124 M CA 1.425 56.729 55.300 0.008 0.000 1.099 124 M CB -0.656 31.930 32.600 -0.024 0.000 1.394 124 M HN -0.053 nan 8.290 nan 0.000 0.426 125 I N 1.357 122.002 120.570 0.124 0.000 2.423 125 I HA -0.239 3.939 4.170 0.012 0.000 0.254 125 I C 2.122 178.283 176.117 0.074 0.000 1.151 125 I CA 1.530 62.879 61.300 0.081 0.000 1.421 125 I CB -1.933 36.098 38.000 0.051 0.000 1.079 125 I HN 0.369 nan 8.210 nan 0.000 0.431 126 H N 0.312 119.367 119.070 -0.024 0.000 2.462 126 H HA -0.016 4.548 4.556 0.012 0.000 0.292 126 H C 2.069 177.397 175.328 0.001 0.000 1.049 126 H CA 0.944 56.984 56.048 -0.013 0.000 1.334 126 H CB 0.139 29.896 29.762 -0.008 0.000 1.404 126 H HN 0.253 nan 8.280 nan 0.000 0.544 127 E N 0.148 120.417 120.200 0.114 0.000 2.201 127 E HA 0.035 4.392 4.350 0.012 0.000 0.193 127 E C 1.649 178.286 176.600 0.062 0.000 0.957 127 E CA 0.280 56.715 56.400 0.059 0.000 0.858 127 E CB 0.402 30.097 29.700 -0.009 0.000 0.816 127 E HN 0.415 nan 8.360 nan 0.000 0.475 128 K N 0.296 120.710 120.400 0.023 0.000 1.986 128 K HA 0.003 4.330 4.320 0.012 0.000 0.215 128 K C 2.151 178.872 176.600 0.201 0.000 1.033 128 K CA 1.695 58.008 56.287 0.044 0.000 0.962 128 K CB -0.385 32.113 32.500 -0.003 0.000 0.755 128 K HN -0.053 nan 8.250 nan 0.000 0.444 129 T N -0.396 114.196 114.554 0.064 0.000 2.904 129 T HA 0.041 4.398 4.350 0.012 0.000 0.267 129 T C 0.869 175.565 174.700 -0.007 0.000 1.059 129 T CA 0.915 63.017 62.100 0.005 0.000 1.137 129 T CB -0.163 68.635 68.868 -0.117 0.000 0.879 129 T HN 0.620 nan 8.240 nan 0.000 0.467 130 G N 1.420 110.212 108.800 -0.014 0.000 2.643 130 G HA2 -0.127 3.841 3.960 0.012 0.000 0.280 130 G HA3 -0.127 3.841 3.960 0.012 0.000 0.280 130 G C -0.426 174.396 174.900 -0.130 0.000 1.120 130 G CA -0.376 44.706 45.100 -0.031 0.000 1.165 130 G HN 0.482 nan 8.290 nan 0.000 0.540 131 L N -1.045 120.023 121.223 -0.258 0.000 2.301 131 L HA 0.925 5.272 4.340 0.012 0.000 0.249 131 L C 0.758 177.283 176.870 -0.574 0.000 1.069 131 L CA -1.312 53.338 54.840 -0.317 0.000 0.865 131 L CB 1.972 43.774 42.059 -0.430 0.000 1.467 131 L HN 0.545 nan 8.230 nan 0.000 0.419 132 V N -2.373 117.350 119.914 -0.318 0.000 3.105 132 V HA 0.583 4.711 4.120 0.012 0.000 0.311 132 V C -0.702 175.369 176.094 -0.039 0.000 1.282 132 V CA -0.937 61.165 62.300 -0.330 0.000 1.065 132 V CB 1.946 33.589 31.823 -0.299 0.000 1.136 132 V HN 0.468 nan 8.190 nan 0.000 0.469 133 I N 2.570 123.134 120.570 -0.011 0.000 2.308 133 I HA 0.677 4.854 4.170 0.012 0.000 0.293 133 I C -0.475 175.612 176.117 -0.050 0.000 1.078 133 I CA 0.915 62.245 61.300 0.051 0.000 1.292 133 I CB -0.224 37.826 38.000 0.082 0.000 1.423 133 I HN 0.784 nan 8.210 nan 0.000 0.493 134 D N 3.787 124.130 120.400 -0.094 0.000 2.803 134 D HA 0.525 5.172 4.640 0.012 0.000 0.218 134 D C 0.354 176.480 176.300 -0.291 0.000 1.245 134 D CA -0.444 53.415 54.000 -0.236 0.000 0.821 134 D CB 1.852 42.365 40.800 -0.479 0.000 1.626 134 D HN 0.345 nan 8.370 nan 0.000 0.487 135 A N 2.554 125.322 122.820 -0.086 0.000 2.119 135 A HA -0.079 4.249 4.320 0.012 0.000 0.217 135 A C 0.912 178.471 177.584 -0.041 0.000 1.153 135 A CA 0.669 52.697 52.037 -0.015 0.000 0.692 135 A CB -0.505 18.535 19.000 0.066 0.000 0.799 135 A HN 0.532 nan 8.150 nan 0.000 0.458 136 Y N 0.652 120.768 120.300 -0.308 0.000 2.758 136 Y HA 0.430 4.987 4.550 0.012 0.000 0.351 136 Y C -1.048 174.572 175.900 -0.467 0.000 1.214 136 Y CA -1.100 56.815 58.100 -0.308 0.000 1.983 136 Y CB -1.399 36.919 38.460 -0.237 0.000 2.062 136 Y HN 0.187 nan 8.280 nan 0.000 0.416 137 F N 1.290 121.160 119.950 -0.133 0.000 2.585 137 F HA 0.142 4.676 4.527 0.012 0.000 0.319 137 F C 1.282 177.001 175.800 -0.136 0.000 1.165 137 F CA -0.930 56.952 58.000 -0.195 0.000 0.949 137 F CB 1.614 40.545 39.000 -0.115 0.000 1.218 137 F HN 0.029 nan 8.300 nan 0.000 0.453 138 S N 2.626 118.356 115.700 0.051 0.000 2.359 138 S HA -0.265 4.212 4.470 0.012 0.000 0.222 138 S C 2.271 176.903 174.600 0.054 0.000 1.038 138 S CA 2.154 60.374 58.200 0.033 0.000 1.051 138 S CB -0.194 63.022 63.200 0.027 0.000 0.944 138 S HN 0.798 nan 8.310 nan 0.000 0.433 139 A N 0.430 123.259 122.820 0.014 0.000 1.927 139 A HA -0.166 4.161 4.320 0.012 0.000 0.220 139 A C 2.335 179.965 177.584 0.077 0.000 1.185 139 A CA 2.606 54.640 52.037 -0.005 0.000 0.639 139 A CB -1.659 17.250 19.000 -0.151 0.000 0.820 139 A HN 0.669 nan 8.150 nan 0.000 0.451 140 T N -0.097 114.521 114.554 0.108 0.000 2.788 140 T HA -0.125 4.232 4.350 0.012 0.000 0.268 140 T C 1.815 176.612 174.700 0.161 0.000 1.044 140 T CA 1.629 63.816 62.100 0.146 0.000 1.139 140 T CB -0.200 68.773 68.868 0.176 0.000 0.867 140 T HN 0.622 nan 8.240 nan 0.000 0.454 141 K N 0.776 121.238 120.400 0.103 0.000 2.057 141 K HA -0.014 4.314 4.320 0.012 0.000 0.206 141 K C 2.371 179.074 176.600 0.170 0.000 1.050 141 K CA 0.905 57.231 56.287 0.065 0.000 0.935 141 K CB -0.454 32.036 32.500 -0.016 0.000 0.715 141 K HN 0.172 nan 8.250 nan 0.000 0.439 142 V N 1.414 121.409 119.914 0.134 0.000 2.270 142 V HA -0.236 3.891 4.120 0.012 0.000 0.245 142 V C 2.403 178.569 176.094 0.120 0.000 1.043 142 V CA 1.767 64.135 62.300 0.115 0.000 1.014 142 V CB -0.542 31.373 31.823 0.152 0.000 0.645 142 V HN 0.307 nan 8.190 nan 0.000 0.447 143 R N -1.222 119.372 120.500 0.156 0.000 2.127 143 R HA -0.258 4.089 4.340 0.012 0.000 0.238 143 R C 2.123 178.502 176.300 0.132 0.000 1.134 143 R CA 2.194 58.377 56.100 0.139 0.000 0.975 143 R CB -0.381 30.006 30.300 0.146 0.000 0.865 143 R HN 0.667 nan 8.270 nan 0.000 0.447 144 W N 0.813 122.100 121.300 -0.021 0.000 2.353 144 W HA -0.251 4.416 4.660 0.012 0.000 0.319 144 W C 1.844 178.309 176.519 -0.090 0.000 1.207 144 W CA 1.465 58.778 57.345 -0.053 0.000 1.291 144 W CB -0.649 28.773 29.460 -0.062 0.000 1.159 144 W HN 0.152 nan 8.180 nan 0.000 0.478 145 L N 0.659 122.021 121.223 0.232 0.000 2.079 145 L HA -0.152 4.195 4.340 0.012 0.000 0.210 145 L C 2.291 179.068 176.870 -0.155 0.000 1.081 145 L CA 1.901 56.738 54.840 -0.006 0.000 0.752 145 L CB -1.432 40.699 42.059 0.120 0.000 0.896 145 L HN 0.213 nan 8.230 nan 0.000 0.433 146 L N -0.370 120.788 121.223 -0.108 0.000 2.017 146 L HA -0.170 4.178 4.340 0.012 0.000 0.208 146 L C 1.324 178.112 176.870 -0.136 0.000 1.073 146 L CA 1.854 56.612 54.840 -0.136 0.000 0.745 146 L CB -0.764 41.239 42.059 -0.093 0.000 0.894 146 L HN 0.347 nan 8.230 nan 0.000 0.432 147 D N -0.873 119.440 120.400 -0.145 0.000 2.690 147 D HA -0.001 4.646 4.640 0.012 0.000 0.236 147 D C 0.714 176.838 176.300 -0.294 0.000 1.218 147 D CA 0.152 54.053 54.000 -0.165 0.000 0.829 147 D CB -0.017 40.716 40.800 -0.112 0.000 1.009 147 D HN 0.581 nan 8.370 nan 0.000 0.482 148 N N 0.087 118.580 118.700 -0.345 0.000 2.631 148 N HA -0.041 4.707 4.740 0.012 0.000 0.255 148 N C 0.404 175.732 175.510 -0.303 0.000 1.037 148 N CA -0.255 52.515 53.050 -0.467 0.000 0.919 148 N CB 1.116 39.101 38.487 -0.836 0.000 1.708 148 N HN -0.102 nan 8.380 nan 0.000 0.530 149 I N 3.364 123.792 120.570 -0.237 0.000 2.752 149 I HA 0.012 4.190 4.170 0.012 0.000 0.287 149 I C 0.532 176.578 176.117 -0.118 0.000 1.188 149 I CA 0.342 61.548 61.300 -0.156 0.000 1.427 149 I CB 0.360 38.285 38.000 -0.125 0.000 1.365 149 I HN 0.219 nan 8.210 nan 0.000 0.585 150 E N 4.147 124.294 120.200 -0.089 0.000 2.417 150 E HA 0.095 4.452 4.350 0.012 0.000 0.261 150 E C 1.167 177.736 176.600 -0.052 0.000 1.000 150 E CA 0.664 57.026 56.400 -0.065 0.000 0.919 150 E CB 0.450 30.122 29.700 -0.047 0.000 0.955 150 E HN 0.855 nan 8.360 nan 0.000 0.455 151 G N 3.406 112.178 108.800 -0.046 0.000 2.212 151 G HA2 -0.411 3.556 3.960 0.012 0.000 0.267 151 G HA3 -0.411 3.556 3.960 0.012 0.000 0.267 151 G C 1.147 176.026 174.900 -0.035 0.000 1.002 151 G CA 0.922 46.001 45.100 -0.034 0.000 0.729 151 G HN 0.647 nan 8.290 nan 0.000 0.517 152 A N -0.966 121.823 122.820 -0.051 0.000 2.032 152 A HA -0.071 4.256 4.320 0.012 0.000 0.221 152 A C 2.172 179.735 177.584 -0.035 0.000 1.165 152 A CA 2.399 54.404 52.037 -0.055 0.000 0.645 152 A CB -0.276 18.672 19.000 -0.086 0.000 0.807 152 A HN 0.683 nan 8.150 nan 0.000 0.453 153 Q N -0.166 119.618 119.800 -0.026 0.000 2.030 153 Q HA -0.219 4.128 4.340 0.012 0.000 0.204 153 Q C 2.021 178.023 176.000 0.004 0.000 0.986 153 Q CA 2.295 58.095 55.803 -0.005 0.000 0.843 153 Q CB -0.292 28.442 28.738 -0.006 0.000 0.904 153 Q HN 0.704 nan 8.270 nan 0.000 0.420 154 E N 0.335 120.534 120.200 -0.002 0.000 2.077 154 E HA -0.197 4.160 4.350 0.012 0.000 0.193 154 E C 1.678 178.281 176.600 0.006 0.000 0.989 154 E CA 1.618 58.019 56.400 0.003 0.000 0.800 154 E CB -0.228 29.471 29.700 -0.001 0.000 0.746 154 E HN 0.302 nan 8.360 nan 0.000 0.452 155 K N -0.518 119.882 120.400 -0.001 0.000 2.281 155 K HA -0.148 4.180 4.320 0.012 0.000 0.203 155 K C 1.774 178.381 176.600 0.012 0.000 1.046 155 K CA 1.044 57.331 56.287 0.001 0.000 0.938 155 K CB -0.187 32.305 32.500 -0.013 0.000 0.737 155 K HN 0.221 nan 8.250 nan 0.000 0.458 156 A N 1.446 124.279 122.820 0.022 0.000 1.826 156 A HA -0.156 4.171 4.320 0.012 0.000 0.214 156 A C 1.603 179.225 177.584 0.063 0.000 1.212 156 A CA 1.853 53.927 52.037 0.062 0.000 0.605 156 A CB -0.866 18.189 19.000 0.092 0.000 0.861 156 A HN 0.373 nan 8.150 nan 0.000 0.447 157 D N -0.183 120.244 120.400 0.045 0.000 2.133 157 D HA -0.234 4.414 4.640 0.012 0.000 0.192 157 D C 1.905 178.217 176.300 0.021 0.000 1.001 157 D CA 1.603 55.621 54.000 0.029 0.000 0.844 157 D CB -0.268 40.544 40.800 0.019 0.000 0.944 157 D HN 0.583 nan 8.370 nan 0.000 0.447 158 N N -0.049 118.663 118.700 0.019 0.000 2.132 158 N HA -0.207 4.540 4.740 0.012 0.000 0.191 158 N C 1.286 176.806 175.510 0.017 0.000 1.015 158 N CA 1.777 54.836 53.050 0.015 0.000 0.864 158 N CB 0.099 38.594 38.487 0.014 0.000 1.006 158 N HN 0.339 nan 8.380 nan 0.000 0.430 159 G N -0.127 108.688 108.800 0.024 0.000 2.159 159 G HA2 -0.157 3.811 3.960 0.012 0.000 0.170 159 G HA3 -0.157 3.811 3.960 0.012 0.000 0.170 159 G C 0.580 175.497 174.900 0.028 0.000 1.007 159 G CA 0.337 45.452 45.100 0.025 0.000 0.672 159 G HN 0.471 nan 8.290 nan 0.000 0.507 160 E N -0.411 119.806 120.200 0.028 0.000 2.008 160 E HA 0.115 4.473 4.350 0.012 0.000 0.191 160 E C 1.499 178.115 176.600 0.027 0.000 0.986 160 E CA 1.146 57.563 56.400 0.028 0.000 0.807 160 E CB -0.098 29.614 29.700 0.020 0.000 0.766 160 E HN 0.715 nan 8.360 nan 0.000 0.450 161 L N 0.009 121.240 121.223 0.015 0.000 2.418 161 L HA 0.490 4.838 4.340 0.012 0.000 0.265 161 L C -0.484 176.395 176.870 0.016 0.000 1.143 161 L CA -0.598 54.236 54.840 -0.009 0.000 0.809 161 L CB 0.431 42.449 42.059 -0.068 0.000 1.124 161 L HN -0.065 nan 8.230 nan 0.000 0.456 162 L N 2.080 123.305 121.223 0.003 0.000 2.408 162 L HA 0.639 4.987 4.340 0.012 0.000 0.268 162 L C -1.058 175.850 176.870 0.063 0.000 0.986 162 L CA -0.228 54.645 54.840 0.055 0.000 0.820 162 L CB 1.518 43.526 42.059 -0.084 0.000 1.303 162 L HN 0.466 nan 8.230 nan 0.000 0.411 163 F N 3.490 123.377 119.950 -0.105 0.000 2.495 163 F HA 0.667 5.202 4.527 0.012 0.000 0.365 163 F C 1.191 176.975 175.800 -0.026 0.000 1.090 163 F CA 0.486 58.431 58.000 -0.091 0.000 1.235 163 F CB 0.844 39.703 39.000 -0.234 0.000 1.119 163 F HN 0.618 nan 8.300 nan 0.000 0.562 164 G N 0.959 109.877 108.800 0.196 0.000 2.559 164 G HA2 0.604 4.571 3.960 0.012 0.000 0.291 164 G HA3 0.604 4.571 3.960 0.012 0.000 0.291 164 G C -1.071 173.949 174.900 0.200 0.000 1.424 164 G CA -0.336 44.933 45.100 0.282 0.000 0.786 164 G HN 0.746 nan 8.290 nan 0.000 0.485 165 T N -2.412 112.292 114.554 0.249 0.000 2.591 165 T HA 0.492 4.850 4.350 0.012 0.000 0.274 165 T C 1.238 176.067 174.700 0.215 0.000 0.945 165 T CA 0.084 62.294 62.100 0.183 0.000 1.087 165 T CB 0.965 69.951 68.868 0.197 0.000 1.416 165 T HN 0.857 nan 8.240 nan 0.000 0.514 166 I N 1.435 122.112 120.570 0.177 0.000 2.361 166 I HA -0.077 4.100 4.170 0.012 0.000 0.251 166 I C 1.808 178.071 176.117 0.243 0.000 1.133 166 I CA 1.585 63.000 61.300 0.191 0.000 1.413 166 I CB -0.779 37.305 38.000 0.139 0.000 1.073 166 I HN 0.589 nan 8.210 nan 0.000 0.424 167 D N -0.152 120.383 120.400 0.224 0.000 2.158 167 D HA -0.177 4.470 4.640 0.012 0.000 0.197 167 D C 2.154 178.594 176.300 0.232 0.000 0.995 167 D CA 1.598 55.723 54.000 0.209 0.000 0.846 167 D CB 0.070 40.985 40.800 0.191 0.000 0.941 167 D HN 0.384 nan 8.370 nan 0.000 0.456 168 S N -0.078 115.804 115.700 0.303 0.000 2.325 168 S HA -0.113 4.364 4.470 0.012 0.000 0.213 168 S C 1.617 176.390 174.600 0.289 0.000 1.031 168 S CA 0.214 58.563 58.200 0.249 0.000 0.984 168 S CB -0.281 63.017 63.200 0.163 0.000 0.939 168 S HN 0.400 nan 8.310 nan 0.000 0.438 169 W N 2.112 123.594 121.300 0.304 0.000 2.262 169 W HA -0.276 4.390 4.660 0.010 0.000 0.331 169 W C 1.768 178.168 176.519 -0.199 0.000 1.315 169 W CA 1.519 58.959 57.345 0.158 0.000 1.302 169 W CB -1.056 28.458 29.460 0.090 0.000 1.128 169 W HN 0.258 nan 8.180 nan 0.000 0.482 170 L N 0.178 121.532 121.223 0.219 0.000 2.021 170 L HA -0.294 4.054 4.340 0.012 0.000 0.215 170 L C 2.652 179.681 176.870 0.265 0.000 1.074 170 L CA 2.830 57.809 54.840 0.231 0.000 0.760 170 L CB -1.790 40.490 42.059 0.368 0.000 0.889 170 L HN 0.030 nan 8.230 nan 0.000 0.433 171 V N -4.726 115.315 119.914 0.212 0.000 2.379 171 V HA -0.161 3.966 4.120 0.012 0.000 0.243 171 V C 2.152 178.320 176.094 0.124 0.000 1.035 171 V CA 0.583 62.994 62.300 0.185 0.000 1.035 171 V CB -1.393 30.523 31.823 0.155 0.000 0.673 171 V HN 0.509 nan 8.190 nan 0.000 0.457 172 W N 1.846 123.049 121.300 -0.161 0.000 2.283 172 W HA -0.234 4.433 4.660 0.012 0.000 0.335 172 W C 2.535 178.885 176.519 -0.283 0.000 1.313 172 W CA 2.995 60.136 57.345 -0.339 0.000 1.263 172 W CB -0.319 28.780 29.460 -0.602 0.000 1.141 172 W HN 0.068 nan 8.180 nan 0.000 0.468 173 K N -0.391 119.888 120.400 -0.202 0.000 2.211 173 K HA -0.155 4.172 4.320 0.012 0.000 0.204 173 K C 1.849 178.465 176.600 0.028 0.000 1.047 173 K CA 1.257 57.465 56.287 -0.132 0.000 0.935 173 K CB -0.902 31.741 32.500 0.238 0.000 0.728 173 K HN 0.254 nan 8.250 nan 0.000 0.452 174 L N 0.607 121.900 121.223 0.115 0.000 2.049 174 L HA -0.121 4.226 4.340 0.012 0.000 0.203 174 L C 2.689 179.537 176.870 -0.037 0.000 1.074 174 L CA 2.016 56.915 54.840 0.098 0.000 0.749 174 L CB -1.508 40.653 42.059 0.170 0.000 0.907 174 L HN 0.316 nan 8.230 nan 0.000 0.439 175 T N -0.676 113.840 114.554 -0.063 0.000 2.564 175 T HA -0.286 4.072 4.350 0.012 0.000 0.264 175 T C 0.946 175.562 174.700 -0.139 0.000 1.100 175 T CA 2.408 64.448 62.100 -0.100 0.000 1.171 175 T CB -0.255 68.528 68.868 -0.141 0.000 0.863 175 T HN 0.584 nan 8.240 nan 0.000 0.430 176 D N -2.201 118.041 120.400 -0.263 0.000 4.432 176 D HA 0.052 4.700 4.640 0.012 0.000 0.097 176 D C 1.101 177.074 176.300 -0.546 0.000 0.397 176 D CA 0.894 54.717 54.000 -0.295 0.000 0.575 176 D CB -1.498 39.219 40.800 -0.139 0.000 1.639 176 D HN 1.501 nan 8.370 nan 0.000 0.031 177 G N -0.131 108.156 108.800 -0.856 0.000 2.201 177 G HA2 -0.263 3.705 3.960 0.012 0.000 0.212 177 G HA3 -0.263 3.705 3.960 0.012 0.000 0.212 177 G C 0.182 174.650 174.900 -0.720 0.000 0.994 177 G CA 0.115 44.357 45.100 -1.430 0.000 0.644 177 G HN 0.321 nan 8.290 nan 0.000 0.508 178 Q N 0.468 119.997 119.800 -0.452 0.000 3.135 178 Q HA 0.605 4.952 4.340 0.012 0.000 0.344 178 Q C -0.322 175.520 176.000 -0.263 0.000 1.321 178 Q CA 0.117 55.735 55.803 -0.309 0.000 1.050 178 Q CB 0.797 29.402 28.738 -0.223 0.000 1.498 178 Q HN 0.857 nan 8.270 nan 0.000 0.503 179 V N 1.101 120.803 119.914 -0.353 0.000 2.903 179 V HA 0.285 4.413 4.120 0.012 0.000 0.289 179 V C -1.944 173.954 176.094 -0.328 0.000 1.355 179 V CA -0.594 61.586 62.300 -0.201 0.000 0.953 179 V CB 2.091 33.924 31.823 0.016 0.000 1.102 179 V HN 0.508 nan 8.190 nan 0.000 0.435 180 H N 5.429 124.515 119.070 0.027 0.000 2.538 180 H HA 0.470 5.033 4.556 0.012 0.000 0.239 180 H C -0.243 175.085 175.328 -0.001 0.000 1.401 180 H CA 0.201 56.208 56.048 -0.068 0.000 1.499 180 H CB 1.372 31.072 29.762 -0.104 0.000 1.624 180 H HN 0.707 nan 8.280 nan 0.000 0.524 181 V N -0.068 119.919 119.914 0.121 0.000 3.093 181 V HA 0.889 5.016 4.120 0.012 0.000 0.320 181 V C 0.169 176.344 176.094 0.135 0.000 1.093 181 V CA -0.608 61.749 62.300 0.094 0.000 1.016 181 V CB 2.381 34.205 31.823 0.001 0.000 1.096 181 V HN 0.485 nan 8.190 nan 0.000 0.452 182 T N 2.269 116.913 114.554 0.149 0.000 3.755 182 T HA 0.220 4.577 4.350 0.012 0.000 0.327 182 T C -1.196 173.672 174.700 0.280 0.000 0.801 182 T CA -0.509 61.722 62.100 0.219 0.000 1.026 182 T CB 0.176 69.189 68.868 0.241 0.000 1.040 182 T HN 1.200 nan 8.240 nan 0.000 0.470 183 D N 2.727 123.277 120.400 0.250 0.000 2.488 183 D HA -0.067 4.580 4.640 0.012 0.000 0.238 183 D C 1.503 178.065 176.300 0.436 0.000 1.138 183 D CA -0.406 53.786 54.000 0.320 0.000 0.873 183 D CB 0.645 41.609 40.800 0.273 0.000 1.183 183 D HN 0.550 nan 8.370 nan 0.000 0.458 184 Y N 1.385 121.766 120.300 0.135 0.000 2.348 184 Y HA -0.224 4.333 4.550 0.012 0.000 0.285 184 Y C 1.865 177.714 175.900 -0.084 0.000 1.173 184 Y CA 0.855 58.945 58.100 -0.017 0.000 1.263 184 Y CB -1.541 36.871 38.460 -0.081 0.000 0.974 184 Y HN 0.274 nan 8.280 nan 0.000 0.547 185 S N 0.530 116.055 115.700 -0.292 0.000 2.400 185 S HA -0.258 4.219 4.470 0.012 0.000 0.232 185 S C 1.616 176.121 174.600 -0.159 0.000 1.025 185 S CA 1.503 59.488 58.200 -0.358 0.000 0.993 185 S CB -0.615 62.496 63.200 -0.148 0.000 0.808 185 S HN 0.682 nan 8.310 nan 0.000 0.478 186 N N 1.152 119.851 118.700 -0.002 0.000 2.515 186 N HA 0.239 4.986 4.740 0.012 0.000 0.191 186 N C 0.308 175.850 175.510 0.052 0.000 1.182 186 N CA 0.210 53.292 53.050 0.053 0.000 0.879 186 N CB -0.109 38.472 38.487 0.156 0.000 0.984 186 N HN 0.395 nan 8.380 nan 0.000 0.453 187 A N -1.084 121.659 122.820 -0.128 0.000 2.325 187 A HA 0.416 4.743 4.320 0.012 0.000 0.260 187 A C 1.397 178.882 177.584 -0.165 0.000 1.133 187 A CA 0.380 52.258 52.037 -0.265 0.000 0.801 187 A CB -0.033 18.588 19.000 -0.631 0.000 1.092 187 A HN 0.395 nan 8.150 nan 0.000 0.504 188 S N -1.149 114.444 115.700 -0.178 0.000 1.577 188 S HA -0.258 4.220 4.470 0.012 0.000 0.240 188 S C 1.804 176.262 174.600 -0.237 0.000 0.755 188 S CA 1.402 59.493 58.200 -0.182 0.000 1.398 188 S CB -1.208 61.917 63.200 -0.125 0.000 1.552 188 S HN 0.807 nan 8.310 nan 0.000 0.510 189 R N 1.658 122.077 120.500 -0.135 0.000 2.105 189 R HA 0.023 4.370 4.340 0.012 0.000 0.239 189 R C 0.724 176.953 176.300 -0.118 0.000 1.135 189 R CA 1.518 57.575 56.100 -0.072 0.000 0.967 189 R CB -1.242 29.020 30.300 -0.063 0.000 0.861 189 R HN 0.678 nan 8.270 nan 0.000 0.442 190 T N 2.486 116.970 114.554 -0.117 0.000 2.992 190 T HA 0.129 4.486 4.350 0.012 0.000 0.299 190 T C 1.232 175.766 174.700 -0.276 0.000 1.027 190 T CA -0.147 61.859 62.100 -0.155 0.000 1.001 190 T CB 0.663 69.471 68.868 -0.099 0.000 1.005 190 T HN 0.157 nan 8.240 nan 0.000 0.599 191 M N 2.967 122.367 119.600 -0.332 0.000 2.146 191 M HA -0.150 4.337 4.480 0.012 0.000 0.256 191 M C 0.424 176.549 176.300 -0.291 0.000 1.075 191 M CA 1.868 56.954 55.300 -0.356 0.000 1.082 191 M CB -0.114 32.319 32.600 -0.277 0.000 1.355 191 M HN 0.384 nan 8.290 nan 0.000 0.402 192 L N -0.017 120.968 121.223 -0.396 0.000 2.862 192 L HA 0.081 4.428 4.340 0.012 0.000 0.240 192 L C -0.251 176.148 176.870 -0.785 0.000 1.283 192 L CA 0.829 55.361 54.840 -0.513 0.000 1.117 192 L CB -1.004 40.699 42.059 -0.593 0.000 1.444 192 L HN 0.304 nan 8.230 nan 0.000 0.456 193 Y N -0.010 119.931 120.300 -0.598 0.000 2.634 193 Y HA 0.207 4.764 4.550 0.012 0.000 0.300 193 Y C 0.608 176.372 175.900 -0.227 0.000 0.977 193 Y CA -1.069 56.744 58.100 -0.478 0.000 1.134 193 Y CB 0.601 38.788 38.460 -0.455 0.000 1.161 193 Y HN 0.143 nan 8.280 nan 0.000 0.623 194 N N 3.101 121.798 118.700 -0.004 0.000 2.332 194 N HA -0.135 4.612 4.740 0.012 0.000 0.274 194 N C 0.998 176.506 175.510 -0.004 0.000 1.351 194 N CA 0.687 53.735 53.050 -0.004 0.000 0.875 194 N CB 0.472 38.983 38.487 0.041 0.000 1.140 194 N HN 0.836 nan 8.380 nan 0.000 0.489 195 I N 3.467 124.020 120.570 -0.030 0.000 2.361 195 I HA -0.286 3.892 4.170 0.012 0.000 0.251 195 I C 1.396 177.548 176.117 0.057 0.000 1.133 195 I CA 1.325 62.596 61.300 -0.050 0.000 1.413 195 I CB -0.102 37.879 38.000 -0.033 0.000 1.073 195 I HN 0.672 nan 8.210 nan 0.000 0.424 196 H N 0.511 119.639 119.070 0.096 0.000 2.491 196 H HA -0.065 4.498 4.556 0.012 0.000 0.290 196 H C 1.722 177.105 175.328 0.092 0.000 1.050 196 H CA 1.306 57.438 56.048 0.141 0.000 1.309 196 H CB 0.297 30.112 29.762 0.088 0.000 1.392 196 H HN 0.262 nan 8.280 nan 0.000 0.554 197 K N -0.522 119.982 120.400 0.174 0.000 2.367 197 K HA 0.089 4.416 4.320 0.012 0.000 0.195 197 K C 0.023 176.675 176.600 0.086 0.000 1.060 197 K CA 0.270 56.633 56.287 0.126 0.000 1.022 197 K CB 1.173 33.745 32.500 0.120 0.000 0.894 197 K HN 0.020 nan 8.250 nan 0.000 0.540 198 L N 0.888 122.126 121.223 0.024 0.000 4.988 198 L HA -0.315 4.032 4.340 0.012 0.000 0.439 198 L C 0.082 176.983 176.870 0.052 0.000 1.080 198 L CA 1.825 56.637 54.840 -0.048 0.000 1.018 198 L CB -2.134 39.918 42.059 -0.013 0.000 1.945 198 L HN 0.447 nan 8.230 nan 0.000 0.782 199 E N -2.927 117.401 120.200 0.213 0.000 2.433 199 E HA 0.426 4.783 4.350 0.012 0.000 0.273 199 E C -0.846 176.045 176.600 0.484 0.000 0.950 199 E CA -1.176 55.501 56.400 0.462 0.000 0.796 199 E CB 0.680 30.558 29.700 0.297 0.000 1.330 199 E HN 0.021 nan 8.360 nan 0.000 0.455 200 W N 1.372 122.801 121.300 0.216 0.000 2.193 200 W HA 0.117 4.784 4.660 0.012 0.000 0.338 200 W C 0.184 176.740 176.519 0.062 0.000 1.310 200 W CA 0.840 58.228 57.345 0.071 0.000 1.243 200 W CB 0.415 29.828 29.460 -0.078 0.000 1.165 200 W HN 0.531 nan 8.180 nan 0.000 0.566 201 D N 2.800 123.302 120.400 0.170 0.000 2.411 201 D HA -0.037 4.610 4.640 0.012 0.000 0.225 201 D C 1.165 177.549 176.300 0.140 0.000 1.156 201 D CA -0.008 54.063 54.000 0.117 0.000 0.874 201 D CB 0.830 41.655 40.800 0.041 0.000 1.034 201 D HN 0.313 nan 8.370 nan 0.000 0.502 202 Q N 3.599 123.475 119.800 0.126 0.000 2.224 202 Q HA -0.190 4.158 4.340 0.012 0.000 0.203 202 Q C 1.326 177.370 176.000 0.073 0.000 0.970 202 Q CA 1.009 56.868 55.803 0.094 0.000 0.865 202 Q CB 0.174 28.950 28.738 0.063 0.000 0.922 202 Q HN 0.791 nan 8.270 nan 0.000 0.445 203 E N 0.784 121.026 120.200 0.069 0.000 2.012 203 E HA -0.248 4.110 4.350 0.012 0.000 0.211 203 E C 2.056 178.691 176.600 0.058 0.000 1.029 203 E CA 1.711 58.148 56.400 0.061 0.000 0.867 203 E CB -0.618 29.121 29.700 0.065 0.000 0.790 203 E HN 0.473 nan 8.360 nan 0.000 0.482 204 I N 0.952 121.559 120.570 0.062 0.000 2.300 204 I HA -0.317 3.860 4.170 0.012 0.000 0.252 204 I C 2.357 178.511 176.117 0.061 0.000 1.119 204 I CA 1.056 62.388 61.300 0.054 0.000 1.384 204 I CB -0.088 37.945 38.000 0.054 0.000 1.062 204 I HN 0.295 nan 8.210 nan 0.000 0.426 205 L N 0.522 121.794 121.223 0.081 0.000 2.043 205 L HA -0.307 4.040 4.340 0.012 0.000 0.212 205 L C 2.217 179.121 176.870 0.057 0.000 1.075 205 L CA 1.816 56.708 54.840 0.087 0.000 0.752 205 L CB -1.186 40.920 42.059 0.078 0.000 0.891 205 L HN 0.341 nan 8.230 nan 0.000 0.432 206 D N 0.176 120.600 120.400 0.041 0.000 2.149 206 D HA -0.203 4.444 4.640 0.012 0.000 0.198 206 D C 2.166 178.478 176.300 0.021 0.000 0.990 206 D CA 1.160 55.176 54.000 0.027 0.000 0.839 206 D CB -0.110 40.703 40.800 0.022 0.000 0.948 206 D HN 0.202 nan 8.370 nan 0.000 0.460 207 L N 0.698 121.932 121.223 0.017 0.000 2.081 207 L HA -0.163 4.184 4.340 0.012 0.000 0.212 207 L C 1.648 178.525 176.870 0.012 0.000 1.080 207 L CA 1.507 56.349 54.840 0.002 0.000 0.754 207 L CB -0.129 41.924 42.059 -0.010 0.000 0.893 207 L HN 0.009 nan 8.230 nan 0.000 0.433 208 L N -0.656 120.585 121.223 0.030 0.000 2.769 208 L HA 0.220 4.568 4.340 0.012 0.000 0.240 208 L C 0.513 177.407 176.870 0.040 0.000 1.163 208 L CA 0.189 55.050 54.840 0.034 0.000 0.962 208 L CB -1.619 40.470 42.059 0.050 0.000 1.258 208 L HN 0.400 nan 8.230 nan 0.000 0.513 209 N N 0.971 119.692 118.700 0.035 0.000 2.740 209 N HA -0.191 4.556 4.740 0.012 0.000 0.248 209 N C -0.018 175.522 175.510 0.050 0.000 1.062 209 N CA 0.101 53.170 53.050 0.033 0.000 0.704 209 N CB -0.908 37.593 38.487 0.023 0.000 0.968 209 N HN 0.322 nan 8.380 nan 0.000 0.547 210 I N 0.995 121.605 120.570 0.067 0.000 2.396 210 I HA 0.209 4.387 4.170 0.012 0.000 0.289 210 I C -1.807 174.316 176.117 0.009 0.000 1.056 210 I CA -1.512 59.846 61.300 0.097 0.000 1.365 210 I CB 0.643 38.738 38.000 0.158 0.000 1.407 210 I HN -0.241 nan 8.210 nan 0.000 0.509 211 P HA -0.051 nan 4.420 nan 0.000 0.265 211 P C 0.370 177.540 177.300 -0.217 0.000 1.193 211 P CA 0.381 63.425 63.100 -0.094 0.000 0.765 211 P CB 0.773 32.432 31.700 -0.069 0.000 0.823 212 S N 1.251 116.856 115.700 -0.158 0.000 2.660 212 S HA 0.054 4.532 4.470 0.012 0.000 0.227 212 S C 1.109 175.589 174.600 -0.199 0.000 0.948 212 S CA 0.328 58.421 58.200 -0.178 0.000 0.948 212 S CB -0.374 62.773 63.200 -0.089 0.000 0.779 212 S HN 0.435 nan 8.310 nan 0.000 0.487 213 S N 2.300 117.871 115.700 -0.216 0.000 2.400 213 S HA 0.191 4.668 4.470 0.012 0.000 0.170 213 S C 1.203 175.664 174.600 -0.232 0.000 0.917 213 S CA -0.140 57.953 58.200 -0.177 0.000 1.028 213 S CB -0.852 62.280 63.200 -0.114 0.000 0.810 213 S HN 0.708 nan 8.310 nan 0.000 0.504 214 M N 1.918 121.385 119.600 -0.222 0.000 3.300 214 M HA 0.369 4.856 4.480 0.012 0.000 0.237 214 M C -1.505 174.607 176.300 -0.313 0.000 1.613 214 M CA 0.195 55.380 55.300 -0.192 0.000 1.690 214 M CB -1.206 31.350 32.600 -0.074 0.000 1.288 214 M HN 0.107 nan 8.290 nan 0.000 0.520 215 L N 3.036 124.043 121.223 -0.360 0.000 2.342 215 L HA 0.732 5.080 4.340 0.012 0.000 0.271 215 L C -1.947 174.738 176.870 -0.308 0.000 1.008 215 L CA -1.486 53.049 54.840 -0.508 0.000 0.818 215 L CB 1.509 43.109 42.059 -0.765 0.000 1.296 215 L HN 0.331 nan 8.230 nan 0.000 0.427 216 P HA 0.103 nan 4.420 nan 0.000 0.270 216 P C -1.128 176.143 177.300 -0.048 0.000 1.227 216 P CA -0.304 62.748 63.100 -0.081 0.000 0.788 216 P CB 0.366 32.061 31.700 -0.008 0.000 0.926 217 E N -0.476 119.748 120.200 0.041 0.000 2.175 217 E HA 0.328 4.686 4.350 0.012 0.000 0.278 217 E C -0.987 175.675 176.600 0.103 0.000 0.969 217 E CA -0.979 55.460 56.400 0.064 0.000 0.796 217 E CB 0.823 30.571 29.700 0.080 0.000 1.104 217 E HN -0.048 nan 8.360 nan 0.000 0.395 218 V N 5.050 125.042 119.914 0.130 0.000 2.382 218 V HA -0.061 4.066 4.120 0.012 0.000 0.250 218 V C 0.782 176.902 176.094 0.043 0.000 1.069 218 V CA 0.230 62.623 62.300 0.156 0.000 1.130 218 V CB -1.653 30.274 31.823 0.172 0.000 1.165 218 V HN 0.700 nan 8.190 nan 0.000 0.483 219 K N 3.399 123.806 120.400 0.012 0.000 2.525 219 K HA 0.480 4.808 4.320 0.012 0.000 0.262 219 K C 0.121 176.643 176.600 -0.130 0.000 1.049 219 K CA -0.700 55.513 56.287 -0.124 0.000 0.961 219 K CB 0.415 32.733 32.500 -0.302 0.000 1.258 219 K HN 0.395 nan 8.250 nan 0.000 0.501 220 S N -1.076 114.523 115.700 -0.168 0.000 2.704 220 S HA 0.248 4.725 4.470 0.012 0.000 0.305 220 S C -0.057 174.530 174.600 -0.022 0.000 1.107 220 S CA -0.920 57.228 58.200 -0.086 0.000 0.993 220 S CB 1.395 64.579 63.200 -0.026 0.000 1.110 220 S HN 0.780 nan 8.310 nan 0.000 0.534 221 N N -0.342 118.383 118.700 0.042 0.000 2.325 221 N HA 0.070 4.817 4.740 0.012 0.000 0.220 221 N C 0.480 176.046 175.510 0.095 0.000 1.176 221 N CA -0.078 53.032 53.050 0.100 0.000 0.861 221 N CB 0.333 38.941 38.487 0.202 0.000 1.230 221 N HN 0.290 nan 8.380 nan 0.000 0.479 222 S N 0.669 116.407 115.700 0.063 0.000 2.710 222 S HA 0.057 4.534 4.470 0.012 0.000 0.224 222 S C 0.080 174.713 174.600 0.055 0.000 0.948 222 S CA 0.274 58.509 58.200 0.059 0.000 0.949 222 S CB -0.299 62.906 63.200 0.009 0.000 0.778 222 S HN 0.390 nan 8.310 nan 0.000 0.498 223 E N -0.452 119.788 120.200 0.066 0.000 2.439 223 E HA 0.275 4.632 4.350 0.012 0.000 0.279 223 E C -0.599 176.069 176.600 0.113 0.000 1.077 223 E CA -0.699 55.746 56.400 0.075 0.000 0.849 223 E CB 0.686 30.422 29.700 0.060 0.000 1.408 223 E HN -0.140 nan 8.360 nan 0.000 0.457 224 V N 0.851 120.832 119.914 0.112 0.000 3.702 224 V HA -0.002 4.126 4.120 0.012 0.000 0.300 224 V C 0.262 176.502 176.094 0.243 0.000 1.142 224 V CA 1.742 64.128 62.300 0.142 0.000 1.252 224 V CB -0.026 31.859 31.823 0.103 0.000 1.086 224 V HN 0.841 nan 8.190 nan 0.000 0.496 225 Y N -0.065 120.267 120.300 0.053 0.000 2.465 225 Y HA 0.376 4.933 4.550 0.012 0.000 0.092 225 Y C 1.121 177.055 175.900 0.056 0.000 0.992 225 Y CA 1.562 59.693 58.100 0.052 0.000 1.806 225 Y CB -0.223 38.267 38.460 0.051 0.000 1.128 225 Y HN 1.063 nan 8.280 nan 0.000 0.187 226 G N -0.047 108.924 108.800 0.286 0.000 2.866 226 G HA2 0.248 4.215 3.960 0.012 0.000 0.274 226 G HA3 0.248 4.215 3.960 0.012 0.000 0.274 226 G C 0.028 175.013 174.900 0.143 0.000 1.413 226 G CA 1.474 46.655 45.100 0.136 0.000 0.997 226 G HN 2.115 nan 8.290 nan 0.000 0.559 227 H N -2.430 116.644 119.070 0.005 0.000 2.809 227 H HA 0.651 5.214 4.556 0.012 0.000 0.248 227 H C -0.297 175.020 175.328 -0.019 0.000 1.247 227 H CA 0.697 56.731 56.048 -0.023 0.000 1.716 227 H CB -0.300 29.466 29.762 0.007 0.000 1.794 227 H HN 1.412 nan 8.280 nan 0.000 0.476 228 T N 2.689 117.209 114.554 -0.056 0.000 2.829 228 T HA 0.576 4.933 4.350 0.012 0.000 0.280 228 T C 1.235 175.872 174.700 -0.105 0.000 0.999 228 T CA -0.157 61.922 62.100 -0.035 0.000 0.983 228 T CB 1.988 70.829 68.868 -0.046 0.000 0.968 228 T HN 0.714 nan 8.240 nan 0.000 0.446 229 R N 1.488 121.923 120.500 -0.108 0.000 1.904 229 R HA 0.329 4.676 4.340 0.012 0.000 0.178 229 R C 0.571 176.671 176.300 -0.334 0.000 1.718 229 R CA -0.063 55.909 56.100 -0.213 0.000 1.331 229 R CB -0.006 30.174 30.300 -0.200 0.000 1.089 229 R HN 0.614 nan 8.270 nan 0.000 0.479 230 S N 0.155 115.578 115.700 -0.462 0.000 2.624 230 S HA 0.156 4.633 4.470 0.012 0.000 0.263 230 S C -0.698 173.739 174.600 -0.270 0.000 1.287 230 S CA -0.457 57.411 58.200 -0.553 0.000 0.990 230 S CB 0.176 62.710 63.200 -1.111 0.000 0.950 230 S HN 0.177 nan 8.310 nan 0.000 0.561 231 Y N 1.756 122.013 120.300 -0.073 0.000 2.632 231 Y HA 0.085 4.642 4.550 0.012 0.000 0.329 231 Y C 1.460 177.469 175.900 0.180 0.000 1.174 231 Y CA 1.447 59.568 58.100 0.034 0.000 1.469 231 Y CB -0.482 37.988 38.460 0.016 0.000 1.242 231 Y HN 0.926 nan 8.280 nan 0.000 0.540 232 H N 1.574 120.731 119.070 0.145 0.000 1.452 232 H HA -0.416 4.148 4.556 0.013 0.000 0.090 232 H C 0.421 175.846 175.328 0.163 0.000 0.624 232 H CA 0.484 56.591 56.048 0.098 0.000 1.901 232 H CB -0.923 28.885 29.762 0.076 0.000 2.257 232 H HN 0.625 nan 8.280 nan 0.000 0.961 233 F N -2.694 117.120 119.950 -0.227 0.000 2.180 233 F HA -0.449 4.085 4.527 0.012 0.000 0.317 233 F C 0.444 176.115 175.800 -0.216 0.000 0.129 233 F CA 1.994 59.839 58.000 -0.259 0.000 0.910 233 F CB -1.088 37.860 39.000 -0.086 0.000 4.124 233 F HN 0.521 nan 8.300 nan 0.000 0.145 234 Y N -1.724 118.654 120.300 0.130 0.000 3.267 234 Y HA 0.373 4.930 4.550 0.012 0.000 0.156 234 Y C 1.330 177.312 175.900 0.136 0.000 0.922 234 Y CA 0.492 58.614 58.100 0.036 0.000 1.867 234 Y CB -0.207 38.196 38.460 -0.095 0.000 1.383 234 Y HN 1.177 nan 8.280 nan 0.000 0.284 235 G N 0.662 109.696 108.800 0.390 0.000 2.255 235 G HA2 -0.081 3.886 3.960 0.012 0.000 0.239 235 G HA3 -0.081 3.886 3.960 0.012 0.000 0.239 235 G C 0.447 175.395 174.900 0.080 0.000 1.083 235 G CA 0.820 46.081 45.100 0.268 0.000 0.826 235 G HN 0.849 nan 8.290 nan 0.000 0.493 236 S N -1.878 113.856 115.700 0.057 0.000 2.765 236 S HA -0.253 4.224 4.470 0.012 0.000 0.266 236 S C 1.571 176.091 174.600 -0.133 0.000 1.302 236 S CA 1.914 60.095 58.200 -0.032 0.000 1.274 236 S CB -1.211 61.977 63.200 -0.021 0.000 1.559 236 S HN 1.059 nan 8.310 nan 0.000 0.658 237 E N 1.493 121.603 120.200 -0.149 0.000 2.063 237 E HA -0.165 4.192 4.350 0.012 0.000 0.221 237 E C 1.151 177.478 176.600 -0.455 0.000 1.052 237 E CA 2.154 58.405 56.400 -0.249 0.000 0.891 237 E CB -0.725 28.919 29.700 -0.093 0.000 0.792 237 E HN 1.738 nan 8.360 nan 0.000 0.482 238 V N -0.539 118.710 119.914 -1.108 0.000 3.584 238 V HA -0.192 3.935 4.120 0.012 0.000 0.512 238 V C -2.339 173.516 176.094 -0.399 0.000 0.682 238 V CA 0.607 62.427 62.300 -0.801 0.000 2.064 238 V CB -1.351 30.270 31.823 -0.337 0.000 2.486 238 V HN 0.147 nan 8.190 nan 0.000 0.511 239 P HA 0.439 nan 4.420 nan 0.000 0.261 239 P C -0.240 177.083 177.300 0.038 0.000 1.203 239 P CA 0.519 63.618 63.100 -0.000 0.000 0.767 239 P CB 0.487 32.230 31.700 0.071 0.000 0.785 240 I N 3.334 123.954 120.570 0.083 0.000 2.924 240 I HA 0.503 4.680 4.170 0.012 0.000 0.316 240 I C 0.730 176.935 176.117 0.148 0.000 1.014 240 I CA -0.365 61.009 61.300 0.125 0.000 1.106 240 I CB 1.327 39.422 38.000 0.158 0.000 1.311 240 I HN 0.231 nan 8.210 nan 0.000 0.502 241 A N 2.961 125.860 122.820 0.132 0.000 3.129 241 A HA 0.675 5.002 4.320 0.012 0.000 0.282 241 A C 0.417 178.063 177.584 0.104 0.000 0.948 241 A CA 0.068 52.177 52.037 0.120 0.000 1.027 241 A CB -0.710 18.341 19.000 0.085 0.000 1.123 241 A HN 1.203 nan 8.150 nan 0.000 0.485 242 G N 0.344 109.200 108.800 0.093 0.000 2.645 242 G HA2 -0.078 3.889 3.960 0.012 0.000 0.246 242 G HA3 -0.078 3.889 3.960 0.012 0.000 0.246 242 G C -0.194 174.744 174.900 0.062 0.000 1.322 242 G CA 0.355 45.461 45.100 0.010 0.000 0.898 242 G HN 1.520 nan 8.290 nan 0.000 0.573 243 M N -0.810 118.828 119.600 0.062 0.000 2.721 243 M HA 0.706 5.194 4.480 0.012 0.000 0.271 243 M C -0.856 175.515 176.300 0.119 0.000 1.259 243 M CA -0.137 55.226 55.300 0.104 0.000 0.835 243 M CB 1.958 34.628 32.600 0.118 0.000 1.689 243 M HN 2.633 nan 8.290 nan 0.000 0.470 244 A N 0.605 123.494 122.820 0.116 0.000 2.590 244 A HA 0.617 4.945 4.320 0.012 0.000 0.294 244 A C -0.656 176.961 177.584 0.054 0.000 1.046 244 A CA -0.205 51.900 52.037 0.112 0.000 0.684 244 A CB 0.687 19.780 19.000 0.155 0.000 1.279 244 A HN 1.089 nan 8.150 nan 0.000 0.415 245 G N 1.292 110.101 108.800 0.016 0.000 2.298 245 G HA2 0.339 4.307 3.960 0.012 0.000 0.263 245 G HA3 0.339 4.307 3.960 0.012 0.000 0.263 245 G C 0.614 175.445 174.900 -0.116 0.000 1.229 245 G CA 0.661 45.722 45.100 -0.065 0.000 0.976 245 G HN 0.893 nan 8.290 nan 0.000 0.459 246 D N 2.455 122.758 120.400 -0.161 0.000 2.092 246 D HA -0.191 4.456 4.640 0.012 0.000 0.193 246 D C 1.299 177.440 176.300 -0.264 0.000 0.994 246 D CA 1.230 55.122 54.000 -0.180 0.000 0.828 246 D CB -0.238 40.452 40.800 -0.183 0.000 0.963 246 D HN 0.546 nan 8.370 nan 0.000 0.450 247 Q N 0.151 119.702 119.800 -0.416 0.000 2.894 247 Q HA 0.177 4.524 4.340 0.012 0.000 0.358 247 Q C 0.884 176.676 176.000 -0.347 0.000 1.155 247 Q CA -0.105 55.404 55.803 -0.489 0.000 0.960 247 Q CB 0.519 28.651 28.738 -1.011 0.000 1.428 247 Q HN 0.513 nan 8.270 nan 0.000 0.437 248 Q N -0.827 118.801 119.800 -0.286 0.000 2.439 248 Q HA 0.108 4.455 4.340 0.012 0.000 0.193 248 Q C 1.335 177.086 176.000 -0.414 0.000 0.724 248 Q CA 0.716 56.349 55.803 -0.283 0.000 0.919 248 Q CB -0.263 28.347 28.738 -0.213 0.000 1.289 248 Q HN 0.393 nan 8.270 nan 0.000 0.440 249 A N 1.328 123.974 122.820 -0.291 0.000 2.024 249 A HA -0.044 4.284 4.320 0.012 0.000 0.220 249 A C 2.111 179.505 177.584 -0.317 0.000 1.164 249 A CA 1.767 53.665 52.037 -0.233 0.000 0.643 249 A CB -0.772 18.234 19.000 0.010 0.000 0.806 249 A HN 0.538 nan 8.150 nan 0.000 0.451 250 A N -0.372 122.277 122.820 -0.285 0.000 2.076 250 A HA -0.112 4.215 4.320 0.012 0.000 0.220 250 A C 2.088 179.479 177.584 -0.323 0.000 1.160 250 A CA 1.440 53.331 52.037 -0.243 0.000 0.653 250 A CB -0.590 18.281 19.000 -0.214 0.000 0.801 250 A HN 0.618 nan 8.150 nan 0.000 0.455 251 L N -1.516 119.398 121.223 -0.515 0.000 2.079 251 L HA -0.176 4.171 4.340 0.012 0.000 0.210 251 L C 2.164 178.738 176.870 -0.493 0.000 1.081 251 L CA 1.749 56.245 54.840 -0.573 0.000 0.752 251 L CB -0.245 41.332 42.059 -0.804 0.000 0.896 251 L HN 0.547 nan 8.230 nan 0.000 0.433 252 F N -1.539 118.319 119.950 -0.153 0.000 2.512 252 F HA 0.086 4.620 4.527 0.012 0.000 0.296 252 F C 2.352 178.095 175.800 -0.094 0.000 1.110 252 F CA 0.273 58.228 58.000 -0.075 0.000 1.446 252 F CB -0.671 38.318 39.000 -0.019 0.000 1.092 252 F HN 0.068 nan 8.300 nan 0.000 0.554 253 G N -0.524 108.265 108.800 -0.019 0.000 2.498 253 G HA2 -0.143 3.824 3.960 0.012 0.000 0.219 253 G HA3 -0.143 3.824 3.960 0.012 0.000 0.219 253 G C 0.480 175.294 174.900 -0.143 0.000 1.119 253 G CA 0.547 45.604 45.100 -0.072 0.000 0.766 253 G HN 0.259 nan 8.290 nan 0.000 0.552 254 Q N -0.875 118.806 119.800 -0.198 0.000 2.423 254 Q HA 0.551 4.899 4.340 0.012 0.000 0.278 254 Q C -0.000 175.741 176.000 -0.432 0.000 1.097 254 Q CA -0.707 54.945 55.803 -0.251 0.000 0.809 254 Q CB 1.282 29.885 28.738 -0.226 0.000 1.391 254 Q HN 0.060 nan 8.270 nan 0.000 0.428 255 M N 2.698 122.045 119.600 -0.420 0.000 3.763 255 M HA 0.221 4.708 4.480 0.012 0.000 0.183 255 M C -0.092 175.791 176.300 -0.695 0.000 1.544 255 M CA 0.055 54.941 55.300 -0.691 0.000 1.722 255 M CB -0.318 32.147 32.600 -0.225 0.000 1.155 255 M HN 0.683 nan 8.290 nan 0.000 0.528 256 A N 0.305 122.665 122.820 -0.768 0.000 3.033 256 A HA 0.263 4.590 4.320 0.012 0.000 0.250 256 A C 0.564 178.003 177.584 -0.241 0.000 1.633 256 A CA -0.074 51.730 52.037 -0.388 0.000 1.290 256 A CB -0.934 17.901 19.000 -0.274 0.000 1.048 256 A HN 0.734 nan 8.150 nan 0.000 0.648 257 F N 0.236 120.206 119.950 0.034 0.000 2.490 257 F HA 0.107 4.641 4.527 0.012 0.000 0.280 257 F C 1.385 177.196 175.800 0.018 0.000 1.030 257 F CA -0.323 57.704 58.000 0.045 0.000 1.367 257 F CB 0.038 39.076 39.000 0.064 0.000 1.131 257 F HN 0.430 nan 8.300 nan 0.000 0.632 258 E N 2.319 122.630 120.200 0.184 0.000 2.373 258 E HA 0.116 4.473 4.350 0.012 0.000 0.263 258 E C -0.537 176.093 176.600 0.050 0.000 1.073 258 E CA -0.662 55.798 56.400 0.100 0.000 0.894 258 E CB 0.484 30.231 29.700 0.078 0.000 1.008 258 E HN -0.063 nan 8.360 nan 0.000 0.420 259 K N 1.824 122.246 120.400 0.036 0.000 2.243 259 K HA 0.169 4.496 4.320 0.012 0.000 0.232 259 K C 0.163 176.768 176.600 0.008 0.000 1.237 259 K CA 0.247 56.545 56.287 0.018 0.000 1.161 259 K CB 0.061 32.570 32.500 0.015 0.000 1.505 259 K HN 0.838 nan 8.250 nan 0.000 0.271 260 G N 1.044 109.844 108.800 -0.000 0.000 4.398 260 G HA2 0.020 3.988 3.960 0.012 0.000 0.224 260 G HA3 0.020 3.988 3.960 0.012 0.000 0.224 260 G C -0.575 174.313 174.900 -0.020 0.000 0.991 260 G CA -0.611 44.484 45.100 -0.008 0.000 1.262 260 G HN 0.404 nan 8.290 nan 0.000 0.704 261 M N 1.314 120.894 119.600 -0.032 0.000 2.322 261 M HA 0.670 5.157 4.480 0.012 0.000 0.285 261 M C -1.869 174.387 176.300 -0.074 0.000 1.119 261 M CA -0.768 54.499 55.300 -0.056 0.000 0.953 261 M CB 1.831 34.389 32.600 -0.070 0.000 1.701 261 M HN -0.076 nan 8.290 nan 0.000 0.479 262 I N 3.424 123.946 120.570 -0.080 0.000 2.846 262 I HA 0.646 4.823 4.170 0.012 0.000 0.307 262 I C -0.755 175.292 176.117 -0.116 0.000 1.053 262 I CA -0.681 60.564 61.300 -0.091 0.000 1.050 262 I CB 1.981 39.937 38.000 -0.073 0.000 1.239 262 I HN 0.677 nan 8.210 nan 0.000 0.439 263 K N 2.249 122.569 120.400 -0.134 0.000 2.439 263 K HA 0.697 5.025 4.320 0.012 0.000 0.260 263 K C -1.057 175.440 176.600 -0.172 0.000 1.032 263 K CA -0.871 55.320 56.287 -0.160 0.000 0.882 263 K CB 1.266 33.652 32.500 -0.189 0.000 1.420 263 K HN 0.402 nan 8.250 nan 0.000 0.455 264 N N -0.592 117.976 118.700 -0.220 0.000 2.455 264 N HA 0.367 5.114 4.740 0.012 0.000 0.285 264 N C -1.781 173.493 175.510 -0.394 0.000 1.080 264 N CA -0.299 52.577 53.050 -0.291 0.000 0.932 264 N CB 1.997 40.282 38.487 -0.337 0.000 1.610 264 N HN 0.706 nan 8.380 nan 0.000 0.493 265 T N 2.818 117.193 114.554 -0.299 0.000 2.859 265 T HA 0.410 4.767 4.350 0.012 0.000 0.281 265 T C 0.392 175.013 174.700 -0.131 0.000 1.005 265 T CA -0.193 61.778 62.100 -0.214 0.000 1.025 265 T CB 1.394 70.209 68.868 -0.088 0.000 0.977 265 T HN 0.486 nan 8.240 nan 0.000 0.458 266 Y N 0.891 121.260 120.300 0.115 0.000 2.569 266 Y HA 0.335 4.892 4.550 0.012 0.000 0.278 266 Y C 2.414 178.478 175.900 0.274 0.000 1.130 266 Y CA 0.060 58.263 58.100 0.171 0.000 1.280 266 Y CB -0.237 38.274 38.460 0.084 0.000 1.379 266 Y HN 0.925 nan 8.280 nan 0.000 0.508 267 G N 0.514 109.491 108.800 0.295 0.000 5.186 267 G HA2 -0.417 3.550 3.960 0.012 0.000 0.291 267 G HA3 -0.417 3.550 3.960 0.012 0.000 0.291 267 G C 1.116 176.151 174.900 0.224 0.000 1.394 267 G CA 1.805 46.993 45.100 0.148 0.000 1.121 267 G HN 0.356 nan 8.290 nan 0.000 0.802 268 T N -0.324 114.466 114.554 0.392 0.000 2.993 268 T HA 0.531 4.888 4.350 0.012 0.000 0.260 268 T C 1.265 176.184 174.700 0.365 0.000 0.939 268 T CA 1.301 63.635 62.100 0.389 0.000 0.886 268 T CB 1.017 70.208 68.868 0.537 0.000 1.209 268 T HN 1.508 nan 8.240 nan 0.000 0.518 269 G N 1.316 110.362 108.800 0.409 0.000 3.249 269 G HA2 0.607 4.574 3.960 0.012 0.000 0.143 269 G HA3 0.607 4.574 3.960 0.012 0.000 0.143 269 G C -1.188 173.788 174.900 0.127 0.000 1.393 269 G CA 0.309 45.518 45.100 0.183 0.000 1.216 269 G HN 0.525 nan 8.290 nan 0.000 0.728 270 A N -0.381 122.338 122.820 -0.168 0.000 2.466 270 A HA 0.722 5.050 4.320 0.012 0.000 0.284 270 A C -2.005 175.266 177.584 -0.521 0.000 1.049 270 A CA -0.409 51.560 52.037 -0.114 0.000 0.760 270 A CB 0.489 19.453 19.000 -0.060 0.000 1.274 270 A HN 0.562 nan 8.150 nan 0.000 0.412 271 F N 3.058 123.032 119.950 0.042 0.000 2.810 271 F HA 0.494 5.029 4.527 0.012 0.000 0.373 271 F C -0.556 175.197 175.800 -0.077 0.000 1.174 271 F CA -0.445 57.545 58.000 -0.016 0.000 1.141 271 F CB 1.394 40.361 39.000 -0.054 0.000 1.420 271 F HN 0.331 nan 8.300 nan 0.000 0.518 272 I N 3.196 123.796 120.570 0.050 0.000 2.377 272 I HA 0.703 4.880 4.170 0.012 0.000 0.293 272 I C -0.353 175.762 176.117 -0.002 0.000 0.987 272 I CA -1.066 60.225 61.300 -0.014 0.000 1.185 272 I CB 1.729 39.705 38.000 -0.040 0.000 1.341 272 I HN 0.304 nan 8.210 nan 0.000 0.455 273 V N 7.695 127.581 119.914 -0.047 0.000 3.204 273 V HA 0.827 4.954 4.120 0.012 0.000 0.298 273 V C -1.530 174.508 176.094 -0.094 0.000 1.328 273 V CA -0.620 61.647 62.300 -0.055 0.000 1.035 273 V CB 2.302 34.083 31.823 -0.071 0.000 1.095 273 V HN 0.822 nan 8.190 nan 0.000 0.442 274 M N 3.152 122.709 119.600 -0.071 0.000 2.562 274 M HA 0.542 5.029 4.480 0.012 0.000 0.281 274 M C -1.378 174.911 176.300 -0.018 0.000 1.195 274 M CA -0.592 54.666 55.300 -0.070 0.000 0.888 274 M CB 1.808 34.374 32.600 -0.057 0.000 1.731 274 M HN 0.613 nan 8.290 nan 0.000 0.493 275 N N 1.206 119.915 118.700 0.015 0.000 2.483 275 N HA 0.175 4.922 4.740 0.012 0.000 0.264 275 N C -0.323 175.227 175.510 0.067 0.000 1.197 275 N CA 0.647 53.748 53.050 0.084 0.000 0.927 275 N CB 1.335 39.919 38.487 0.161 0.000 1.065 275 N HN 0.800 nan 8.380 nan 0.000 0.461 276 T N 1.673 116.277 114.554 0.083 0.000 2.980 276 T HA 0.367 4.724 4.350 0.012 0.000 0.239 276 T C 0.721 175.458 174.700 0.060 0.000 1.011 276 T CA 0.612 62.752 62.100 0.066 0.000 1.171 276 T CB -0.004 68.909 68.868 0.074 0.000 0.873 276 T HN 0.738 nan 8.240 nan 0.000 0.431 277 G N 0.608 109.464 108.800 0.093 0.000 2.325 277 G HA2 0.335 4.302 3.960 0.012 0.000 0.295 277 G HA3 0.335 4.302 3.960 0.012 0.000 0.295 277 G C -0.612 174.369 174.900 0.135 0.000 1.274 277 G CA -0.083 45.051 45.100 0.057 0.000 0.857 277 G HN 0.131 nan 8.290 nan 0.000 0.499 278 E N 0.153 120.407 120.200 0.090 0.000 2.072 278 E HA 0.078 4.435 4.350 0.012 0.000 0.190 278 E C 1.038 177.772 176.600 0.222 0.000 0.982 278 E CA 1.435 57.952 56.400 0.195 0.000 0.803 278 E CB -0.151 29.613 29.700 0.108 0.000 0.755 278 E HN 0.776 nan 8.360 nan 0.000 0.453 279 E N 1.098 121.321 120.200 0.038 0.000 2.204 279 E HA 0.339 4.697 4.350 0.012 0.000 0.276 279 E C -2.374 174.029 176.600 -0.328 0.000 0.974 279 E CA -2.867 53.447 56.400 -0.144 0.000 0.815 279 E CB 1.015 30.669 29.700 -0.077 0.000 1.119 279 E HN -0.245 nan 8.360 nan 0.000 0.393 280 P HA -0.066 nan 4.420 nan 0.000 0.257 280 P C -0.866 176.298 177.300 -0.226 0.000 1.359 280 P CA 0.525 63.252 63.100 -0.622 0.000 1.239 280 P CB -0.079 31.192 31.700 -0.716 0.000 1.549 281 Q N 2.778 122.501 119.800 -0.128 0.000 2.613 281 Q HA 0.071 4.419 4.340 0.012 0.000 0.228 281 Q C 0.033 176.020 176.000 -0.023 0.000 1.318 281 Q CA -0.189 55.584 55.803 -0.049 0.000 0.907 281 Q CB 0.157 28.885 28.738 -0.016 0.000 1.593 281 Q HN 0.349 nan 8.270 nan 0.000 0.559 282 L N 2.663 123.875 121.223 -0.019 0.000 2.391 282 L HA 0.100 4.447 4.340 0.012 0.000 0.249 282 L C -0.138 176.746 176.870 0.024 0.000 1.308 282 L CA 0.544 55.390 54.840 0.011 0.000 1.209 282 L CB -0.248 41.825 42.059 0.024 0.000 1.401 282 L HN 0.321 nan 8.230 nan 0.000 0.416 283 S N 1.121 116.837 115.700 0.027 0.000 2.405 283 S HA 0.100 4.577 4.470 0.012 0.000 0.291 283 S C 0.065 174.694 174.600 0.048 0.000 1.137 283 S CA -0.599 57.621 58.200 0.033 0.000 1.061 283 S CB 0.198 63.416 63.200 0.030 0.000 1.001 283 S HN 0.420 nan 8.310 nan 0.000 0.507 284 D N 3.176 123.608 120.400 0.053 0.000 2.359 284 D HA 0.086 4.733 4.640 0.012 0.000 0.273 284 D C 0.597 176.941 176.300 0.073 0.000 1.362 284 D CA 0.366 54.408 54.000 0.069 0.000 1.010 284 D CB -0.021 40.819 40.800 0.066 0.000 1.090 284 D HN 0.378 nan 8.370 nan 0.000 0.521 285 N N 2.002 120.755 118.700 0.088 0.000 2.330 285 N HA 0.012 4.760 4.740 0.012 0.000 0.249 285 N C -0.692 174.902 175.510 0.141 0.000 1.413 285 N CA -0.195 52.912 53.050 0.096 0.000 0.817 285 N CB 0.456 38.986 38.487 0.070 0.000 1.362 285 N HN 0.170 nan 8.380 nan 0.000 0.499 286 D N -1.245 119.263 120.400 0.181 0.000 3.081 286 D HA -0.179 4.469 4.640 0.012 0.000 0.213 286 D C -0.290 176.169 176.300 0.264 0.000 1.240 286 D CA 1.017 55.203 54.000 0.309 0.000 2.076 286 D CB -0.865 40.182 40.800 0.412 0.000 1.302 286 D HN 0.138 nan 8.370 nan 0.000 0.529 287 L N 2.304 123.649 121.223 0.202 0.000 2.559 287 L HA 0.160 4.507 4.340 0.012 0.000 0.274 287 L C 1.209 178.142 176.870 0.105 0.000 1.205 287 L CA 0.816 55.755 54.840 0.165 0.000 0.907 287 L CB -0.844 41.283 42.059 0.112 0.000 1.153 287 L HN 0.186 nan 8.230 nan 0.000 0.490 288 L N 2.699 123.980 121.223 0.097 0.000 2.454 288 L HA 0.468 4.815 4.340 0.012 0.000 0.256 288 L C 0.700 177.601 176.870 0.051 0.000 1.136 288 L CA -0.700 54.169 54.840 0.049 0.000 0.804 288 L CB 0.958 43.045 42.059 0.047 0.000 1.181 288 L HN 0.681 nan 8.230 nan 0.000 0.469 289 T N -2.249 112.326 114.554 0.035 0.000 2.749 289 T HA 0.447 4.804 4.350 0.012 0.000 0.287 289 T C -0.235 174.489 174.700 0.041 0.000 0.970 289 T CA -0.633 61.504 62.100 0.061 0.000 0.980 289 T CB 1.618 70.540 68.868 0.091 0.000 0.924 289 T HN 0.627 nan 8.240 nan 0.000 0.456 290 T N 2.119 116.692 114.554 0.032 0.000 2.888 290 T HA 0.644 5.001 4.350 0.012 0.000 0.288 290 T C -0.246 174.419 174.700 -0.059 0.000 1.063 290 T CA -1.047 61.033 62.100 -0.033 0.000 1.010 290 T CB 0.799 69.641 68.868 -0.043 0.000 1.214 290 T HN 0.628 nan 8.240 nan 0.000 0.533 291 I N 1.741 122.223 120.570 -0.147 0.000 2.575 291 I HA 0.551 4.729 4.170 0.012 0.000 0.285 291 I C 0.959 177.032 176.117 -0.074 0.000 1.085 291 I CA -0.033 61.154 61.300 -0.189 0.000 1.403 291 I CB 0.956 38.748 38.000 -0.347 0.000 1.409 291 I HN 0.758 nan 8.210 nan 0.000 0.557 292 G N 4.718 113.548 108.800 0.050 0.000 2.673 292 G HA2 0.596 4.563 3.960 0.012 0.000 0.292 292 G HA3 0.596 4.563 3.960 0.012 0.000 0.292 292 G C -1.714 173.446 174.900 0.433 0.000 1.450 292 G CA -0.514 44.715 45.100 0.215 0.000 0.837 292 G HN 0.662 nan 8.290 nan 0.000 0.505 293 Y N -1.367 119.260 120.300 0.546 0.000 2.896 293 Y HA 0.904 5.461 4.550 0.012 0.000 0.317 293 Y C 0.429 176.562 175.900 0.388 0.000 1.444 293 Y CA -0.656 57.708 58.100 0.440 0.000 1.084 293 Y CB 1.131 39.667 38.460 0.128 0.000 1.382 293 Y HN 1.069 nan 8.280 nan 0.000 0.471 294 G N 0.227 109.355 108.800 0.545 0.000 3.137 294 G HA2 0.274 4.241 3.960 0.012 0.000 0.196 294 G HA3 0.274 4.241 3.960 0.012 0.000 0.196 294 G C 0.089 174.792 174.900 -0.329 0.000 1.135 294 G CA -0.362 44.690 45.100 -0.079 0.000 0.803 294 G HN 0.567 nan 8.290 nan 0.000 0.619 295 I N 1.356 121.560 120.570 -0.610 0.000 2.145 295 I HA -0.124 4.054 4.170 0.012 0.000 0.244 295 I C 0.321 176.346 176.117 -0.153 0.000 1.075 295 I CA 1.150 62.233 61.300 -0.361 0.000 1.332 295 I CB -1.182 36.680 38.000 -0.230 0.000 1.033 295 I HN 0.228 nan 8.210 nan 0.000 0.410 296 N N 2.021 120.687 118.700 -0.056 0.000 2.415 296 N HA 0.195 4.942 4.740 0.012 0.000 0.246 296 N C 0.638 176.071 175.510 -0.127 0.000 1.078 296 N CA 0.029 53.063 53.050 -0.028 0.000 0.942 296 N CB 0.830 39.373 38.487 0.094 0.000 1.140 296 N HN 0.158 nan 8.380 nan 0.000 0.501 297 G N 2.191 110.770 108.800 -0.368 0.000 2.843 297 G HA2 0.017 3.984 3.960 0.012 0.000 0.275 297 G HA3 0.017 3.984 3.960 0.012 0.000 0.275 297 G C 0.215 174.737 174.900 -0.630 0.000 0.709 297 G CA 0.012 44.599 45.100 -0.856 0.000 2.089 297 G HN 0.399 nan 8.290 nan 0.000 0.571 298 K N 0.280 120.349 120.400 -0.551 0.000 2.395 298 K HA 0.484 4.811 4.320 0.012 0.000 0.245 298 K C -0.761 175.465 176.600 -0.622 0.000 1.017 298 K CA -1.061 54.883 56.287 -0.572 0.000 0.852 298 K CB 2.722 34.835 32.500 -0.646 0.000 1.311 298 K HN 0.008 nan 8.250 nan 0.000 0.452 299 V N 3.095 122.736 119.914 -0.456 0.000 2.415 299 V HA 0.205 4.332 4.120 0.012 0.000 0.267 299 V C -1.387 174.423 176.094 -0.474 0.000 1.042 299 V CA 0.528 62.664 62.300 -0.273 0.000 1.000 299 V CB -0.824 30.929 31.823 -0.117 0.000 1.015 299 V HN 0.530 nan 8.190 nan 0.000 0.478 300 Y N 4.892 125.158 120.300 -0.056 0.000 2.693 300 Y HA 0.588 5.145 4.550 0.012 0.000 0.331 300 Y C -0.683 175.077 175.900 -0.233 0.000 1.092 300 Y CA -1.126 56.932 58.100 -0.069 0.000 1.131 300 Y CB 1.693 40.207 38.460 0.090 0.000 1.318 300 Y HN 0.497 nan 8.280 nan 0.000 0.510 301 Y N 0.374 120.801 120.300 0.211 0.000 2.387 301 Y HA 0.723 5.281 4.550 0.012 0.000 0.330 301 Y C 0.090 176.036 175.900 0.077 0.000 1.133 301 Y CA -0.695 57.456 58.100 0.085 0.000 1.152 301 Y CB 1.739 40.215 38.460 0.027 0.000 1.215 301 Y HN 0.584 nan 8.280 nan 0.000 0.466 302 A N 1.794 124.729 122.820 0.191 0.000 2.602 302 A HA 0.801 5.128 4.320 0.012 0.000 0.290 302 A C -2.250 175.383 177.584 0.082 0.000 1.114 302 A CA -0.678 51.425 52.037 0.109 0.000 0.683 302 A CB 1.309 20.345 19.000 0.060 0.000 1.281 302 A HN 0.532 nan 8.150 nan 0.000 0.416 303 L N 0.849 122.104 121.223 0.054 0.000 2.334 303 L HA 0.830 5.177 4.340 0.012 0.000 0.276 303 L C 0.064 176.960 176.870 0.042 0.000 1.014 303 L CA 0.113 54.983 54.840 0.051 0.000 0.815 303 L CB 1.679 43.767 42.059 0.048 0.000 1.268 303 L HN 0.907 nan 8.230 nan 0.000 0.428 304 E N 0.883 121.121 120.200 0.064 0.000 2.396 304 E HA 0.635 4.992 4.350 0.012 0.000 0.280 304 E C -0.923 175.763 176.600 0.142 0.000 1.065 304 E CA -0.433 56.017 56.400 0.083 0.000 0.831 304 E CB 2.022 31.761 29.700 0.064 0.000 1.272 304 E HN 0.618 nan 8.360 nan 0.000 0.443 305 G N 1.718 110.631 108.800 0.190 0.000 5.312 305 G HA2 0.147 4.114 3.960 0.012 0.000 0.204 305 G HA3 0.147 4.114 3.960 0.012 0.000 0.204 305 G C -0.383 174.696 174.900 0.299 0.000 1.097 305 G CA -0.154 45.135 45.100 0.315 0.000 0.621 305 G HN 0.358 nan 8.290 nan 0.000 0.290 306 S N -0.107 115.740 115.700 0.245 0.000 2.589 306 S HA 0.431 4.908 4.470 0.012 0.000 0.256 306 S C 0.528 175.151 174.600 0.038 0.000 1.383 306 S CA 0.344 58.617 58.200 0.122 0.000 0.983 306 S CB 0.662 63.996 63.200 0.223 0.000 0.908 306 S HN 0.399 nan 8.310 nan 0.000 0.572 307 I N 0.363 120.821 120.570 -0.187 0.000 2.646 307 I HA 0.309 4.486 4.170 0.012 0.000 0.299 307 I C 0.358 176.346 176.117 -0.214 0.000 1.036 307 I CA -0.687 60.513 61.300 -0.166 0.000 1.074 307 I CB 1.151 39.070 38.000 -0.134 0.000 1.258 307 I HN 0.460 nan 8.210 nan 0.000 0.430 308 F N 3.264 123.010 119.950 -0.339 0.000 2.045 308 F HA -0.139 4.395 4.527 0.012 0.000 0.297 308 F C 1.000 176.763 175.800 -0.062 0.000 1.114 308 F CA 1.362 59.245 58.000 -0.195 0.000 1.207 308 F CB -0.419 38.399 39.000 -0.304 0.000 0.964 308 F HN 0.145 nan 8.300 nan 0.000 0.486 309 V N -2.439 117.530 119.914 0.091 0.000 3.147 309 V HA 0.613 4.740 4.120 0.012 0.000 0.299 309 V C 0.091 176.180 176.094 -0.009 0.000 1.302 309 V CA -0.530 61.802 62.300 0.052 0.000 1.015 309 V CB 1.750 33.629 31.823 0.094 0.000 1.086 309 V HN 0.089 nan 8.190 nan 0.000 0.437 310 A N 1.533 124.357 122.820 0.007 0.000 2.382 310 A HA 0.729 5.057 4.320 0.012 0.000 0.228 310 A C 0.908 178.525 177.584 0.054 0.000 1.217 310 A CA 0.612 52.657 52.037 0.013 0.000 0.923 310 A CB 0.688 19.688 19.000 0.001 0.000 0.979 310 A HN 2.021 nan 8.150 nan 0.000 0.515 311 G N -0.209 108.637 108.800 0.077 0.000 3.373 311 G HA2 0.209 4.176 3.960 0.012 0.000 0.235 311 G HA3 0.209 4.176 3.960 0.012 0.000 0.235 311 G C -0.398 174.575 174.900 0.122 0.000 3.905 311 G CA -0.204 44.971 45.100 0.126 0.000 0.462 311 G HN 0.182 nan 8.290 nan 0.000 0.298 312 S N 1.394 117.176 115.700 0.136 0.000 2.671 312 S HA 0.415 4.892 4.470 0.012 0.000 0.331 312 S C 1.789 176.475 174.600 0.143 0.000 1.182 312 S CA 0.423 58.695 58.200 0.119 0.000 1.276 312 S CB 0.750 64.009 63.200 0.099 0.000 1.360 312 S HN 1.182 nan 8.310 nan 0.000 0.563 313 A N 4.546 127.428 122.820 0.104 0.000 1.952 313 A HA -0.121 4.206 4.320 0.012 0.000 0.206 313 A C 1.851 179.485 177.584 0.082 0.000 1.213 313 A CA 1.438 53.528 52.037 0.089 0.000 0.690 313 A CB -0.926 18.093 19.000 0.032 0.000 0.854 313 A HN 0.662 nan 8.150 nan 0.000 0.485 314 I N -0.023 120.578 120.570 0.051 0.000 2.182 314 I HA -0.380 3.798 4.170 0.012 0.000 0.248 314 I C 2.637 178.790 176.117 0.060 0.000 1.073 314 I CA 2.239 63.565 61.300 0.042 0.000 1.335 314 I CB -0.816 37.205 38.000 0.036 0.000 1.031 314 I HN 0.435 nan 8.210 nan 0.000 0.420 315 Q N -0.845 119.004 119.800 0.082 0.000 1.948 315 Q HA -0.244 4.104 4.340 0.012 0.000 0.205 315 Q C 2.057 178.133 176.000 0.128 0.000 0.992 315 Q CA 2.217 58.072 55.803 0.087 0.000 0.849 315 Q CB -0.787 27.992 28.738 0.068 0.000 0.918 315 Q HN 0.622 nan 8.270 nan 0.000 0.421 316 W N 0.598 121.837 121.300 -0.102 0.000 2.381 316 W HA -0.007 4.659 4.660 0.011 0.000 0.301 316 W C 1.637 178.081 176.519 -0.126 0.000 1.205 316 W CA 0.939 58.184 57.345 -0.165 0.000 1.285 316 W CB -0.458 28.867 29.460 -0.226 0.000 1.133 316 W HN 0.122 nan 8.180 nan 0.000 0.521 317 L N -0.129 121.080 121.223 -0.023 0.000 2.042 317 L HA -0.208 4.139 4.340 0.012 0.000 0.210 317 L C 2.696 179.502 176.870 -0.106 0.000 1.076 317 L CA 1.790 56.545 54.840 -0.141 0.000 0.749 317 L CB -0.953 41.070 42.059 -0.060 0.000 0.893 317 L HN -0.046 nan 8.230 nan 0.000 0.432 318 R N 0.319 120.798 120.500 -0.034 0.000 2.036 318 R HA -0.035 4.312 4.340 0.012 0.000 0.216 318 R C 0.402 176.695 176.300 -0.012 0.000 1.241 318 R CA 0.727 56.817 56.100 -0.017 0.000 0.964 318 R CB 0.019 30.327 30.300 0.013 0.000 0.828 318 R HN 0.161 nan 8.270 nan 0.000 0.468 319 D N 0.161 120.577 120.400 0.028 0.000 2.545 319 D HA 0.127 4.774 4.640 0.012 0.000 0.227 319 D C 0.065 176.404 176.300 0.066 0.000 1.150 319 D CA 0.641 54.671 54.000 0.049 0.000 1.046 319 D CB 1.039 41.887 40.800 0.080 0.000 1.098 319 D HN 0.691 nan 8.370 nan 0.000 0.502 320 G N 0.447 109.247 108.800 -0.001 0.000 4.040 320 G HA2 -0.130 3.838 3.960 0.012 0.000 0.192 320 G HA3 -0.130 3.838 3.960 0.012 0.000 0.192 320 G C 0.852 175.636 174.900 -0.193 0.000 0.963 320 G CA -0.254 44.833 45.100 -0.022 0.000 0.886 320 G HN 0.380 nan 8.290 nan 0.000 0.333 321 L N -0.488 120.567 121.223 -0.280 0.000 2.840 321 L HA 0.460 4.807 4.340 0.012 0.000 0.249 321 L C 1.534 178.311 176.870 -0.155 0.000 1.119 321 L CA -0.013 54.656 54.840 -0.285 0.000 0.930 321 L CB 0.490 42.268 42.059 -0.468 0.000 1.295 321 L HN 0.142 nan 8.230 nan 0.000 0.534 322 R N -0.167 120.263 120.500 -0.117 0.000 3.758 322 R HA -0.215 4.132 4.340 0.012 0.000 0.299 322 R C 1.364 177.628 176.300 -0.061 0.000 1.182 322 R CA 0.456 56.515 56.100 -0.068 0.000 0.809 322 R CB -1.027 29.245 30.300 -0.047 0.000 1.249 322 R HN 0.299 nan 8.270 nan 0.000 0.497 323 M N 0.046 119.599 119.600 -0.079 0.000 2.062 323 M HA -0.108 4.379 4.480 0.012 0.000 0.259 323 M C 2.233 178.509 176.300 -0.041 0.000 1.076 323 M CA 2.000 57.267 55.300 -0.055 0.000 1.122 323 M CB -0.576 31.991 32.600 -0.054 0.000 1.312 323 M HN 0.412 nan 8.290 nan 0.000 0.412 324 I N -1.768 118.777 120.570 -0.042 0.000 3.083 324 I HA -0.113 4.064 4.170 0.012 0.000 0.273 324 I C 1.233 177.337 176.117 -0.022 0.000 1.297 324 I CA 0.848 62.131 61.300 -0.029 0.000 1.452 324 I CB -0.408 37.577 38.000 -0.025 0.000 1.078 324 I HN 0.324 nan 8.210 nan 0.000 0.484 325 E N 2.243 122.429 120.200 -0.023 0.000 3.466 325 E HA -0.307 4.050 4.350 0.012 0.000 0.425 325 E C 0.404 177.001 176.600 -0.006 0.000 1.529 325 E CA 2.915 59.307 56.400 -0.015 0.000 1.326 325 E CB -1.740 27.952 29.700 -0.013 0.000 1.408 325 E HN 0.679 nan 8.360 nan 0.000 0.411 326 T N -0.204 114.348 114.554 -0.004 0.000 2.727 326 T HA 0.471 4.828 4.350 0.012 0.000 0.295 326 T C 1.157 175.858 174.700 0.002 0.000 0.915 326 T CA 0.242 62.343 62.100 0.002 0.000 1.066 326 T CB 1.158 70.027 68.868 0.002 0.000 0.891 326 T HN 0.406 nan 8.240 nan 0.000 0.516 327 S N 4.248 119.952 115.700 0.007 0.000 2.468 327 S HA -0.173 4.305 4.470 0.012 0.000 0.261 327 S C -0.655 173.947 174.600 0.002 0.000 1.127 327 S CA 1.639 59.844 58.200 0.008 0.000 1.092 327 S CB -1.478 61.732 63.200 0.017 0.000 0.945 327 S HN 0.590 nan 8.310 nan 0.000 0.463 328 P HA -0.074 nan 4.420 nan 0.000 0.218 328 P C 1.456 178.751 177.300 -0.007 0.000 1.149 328 P CA 1.006 64.105 63.100 -0.002 0.000 0.817 328 P CB -0.103 31.596 31.700 -0.002 0.000 0.785 329 Q N -0.622 119.173 119.800 -0.008 0.000 2.449 329 Q HA -0.139 4.209 4.340 0.012 0.000 0.214 329 Q C 1.651 177.641 176.000 -0.018 0.000 0.986 329 Q CA 0.952 56.747 55.803 -0.013 0.000 0.893 329 Q CB -0.265 28.465 28.738 -0.014 0.000 0.940 329 Q HN 0.165 nan 8.270 nan 0.000 0.477 330 S N 0.736 116.426 115.700 -0.016 0.000 2.436 330 S HA -0.234 4.243 4.470 0.012 0.000 0.215 330 S C 1.656 176.237 174.600 -0.030 0.000 1.047 330 S CA 1.485 59.672 58.200 -0.022 0.000 1.086 330 S CB -0.503 62.687 63.200 -0.017 0.000 1.072 330 S HN 0.497 nan 8.310 nan 0.000 0.411 331 E N 1.368 121.550 120.200 -0.029 0.000 2.153 331 E HA -0.189 4.169 4.350 0.012 0.000 0.194 331 E C 1.836 178.418 176.600 -0.029 0.000 0.988 331 E CA 1.530 57.910 56.400 -0.034 0.000 0.811 331 E CB -0.369 29.313 29.700 -0.029 0.000 0.746 331 E HN 0.449 nan 8.360 nan 0.000 0.466 332 E N -0.429 119.758 120.200 -0.022 0.000 2.130 332 E HA -0.170 4.187 4.350 0.012 0.000 0.196 332 E C 1.477 178.063 176.600 -0.023 0.000 0.998 332 E CA 1.980 58.368 56.400 -0.019 0.000 0.806 332 E CB -0.015 29.676 29.700 -0.015 0.000 0.738 332 E HN 0.485 nan 8.360 nan 0.000 0.459 333 L N -2.175 119.031 121.223 -0.028 0.000 2.746 333 L HA 0.379 4.726 4.340 0.012 0.000 0.230 333 L C 1.493 178.339 176.870 -0.040 0.000 1.034 333 L CA 0.420 55.242 54.840 -0.031 0.000 0.922 333 L CB -0.022 42.020 42.059 -0.028 0.000 1.496 333 L HN 0.006 nan 8.230 nan 0.000 0.498 334 A N 1.028 123.821 122.820 -0.044 0.000 2.233 334 A HA 0.525 4.853 4.320 0.012 0.000 0.230 334 A C 0.746 178.283 177.584 -0.078 0.000 1.347 334 A CA 0.913 52.916 52.037 -0.056 0.000 1.087 334 A CB -0.920 18.050 19.000 -0.050 0.000 0.871 334 A HN 0.340 nan 8.150 nan 0.000 0.519 335 A N 0.408 123.185 122.820 -0.072 0.000 2.730 335 A HA 0.503 4.830 4.320 0.012 0.000 0.280 335 A C 0.165 177.713 177.584 -0.060 0.000 1.307 335 A CA 0.080 52.064 52.037 -0.087 0.000 0.933 335 A CB -0.257 18.687 19.000 -0.093 0.000 1.431 335 A HN 0.589 nan 8.150 nan 0.000 0.601 336 K N -0.511 119.856 120.400 -0.054 0.000 3.105 336 K HA 0.580 4.908 4.320 0.012 0.000 0.209 336 K C 0.559 177.141 176.600 -0.029 0.000 1.828 336 K CA 0.535 56.801 56.287 -0.035 0.000 1.382 336 K CB 0.507 32.990 32.500 -0.029 0.000 2.153 336 K HN 1.137 nan 8.250 nan 0.000 0.588 337 A N 2.618 125.418 122.820 -0.033 0.000 2.394 337 A HA 0.586 4.913 4.320 0.012 0.000 0.333 337 A C -0.729 176.836 177.584 -0.031 0.000 1.397 337 A CA -0.484 51.537 52.037 -0.026 0.000 0.884 337 A CB 0.229 19.214 19.000 -0.024 0.000 1.147 337 A HN 0.353 nan 8.150 nan 0.000 0.505 338 K N -0.151 120.234 120.400 -0.025 0.000 1.682 338 K HA -0.147 4.180 4.320 0.012 0.000 0.585 338 K C 0.343 176.916 176.600 -0.043 0.000 1.828 338 K CA 1.334 57.608 56.287 -0.022 0.000 0.967 338 K CB -1.436 31.054 32.500 -0.017 0.000 1.624 338 K HN 2.350 nan 8.250 nan 0.000 0.656 339 G N -0.687 108.091 108.800 -0.036 0.000 2.320 339 G HA2 0.365 4.333 3.960 0.012 0.000 0.297 339 G HA3 0.365 4.333 3.960 0.012 0.000 0.297 339 G C -0.210 174.675 174.900 -0.024 0.000 1.344 339 G CA 1.117 46.187 45.100 -0.051 0.000 0.851 339 G HN 0.819 nan 8.290 nan 0.000 0.567 340 D N -0.670 119.718 120.400 -0.020 0.000 4.450 340 D HA -0.328 4.320 4.640 0.012 0.000 0.209 340 D C 0.564 176.845 176.300 -0.031 0.000 0.603 340 D CA 3.758 57.766 54.000 0.013 0.000 1.127 340 D CB -0.884 39.974 40.800 0.096 0.000 0.621 340 D HN 2.080 nan 8.370 nan 0.000 0.431 341 N N 0.286 118.971 118.700 -0.024 0.000 2.471 341 N HA -0.226 4.522 4.740 0.012 0.000 0.286 341 N C -0.327 175.105 175.510 -0.129 0.000 1.327 341 N CA 1.469 54.486 53.050 -0.055 0.000 0.657 341 N CB -0.662 37.794 38.487 -0.050 0.000 0.901 341 N HN 0.622 nan 8.380 nan 0.000 0.531 342 E N -2.170 117.906 120.200 -0.207 0.000 4.205 342 E HA -0.294 4.063 4.350 0.012 0.000 0.310 342 E C -0.316 175.869 176.600 -0.693 0.000 0.654 342 E CA 1.468 57.635 56.400 -0.388 0.000 1.279 342 E CB -0.927 28.664 29.700 -0.181 0.000 1.720 342 E HN 0.391 nan 8.360 nan 0.000 0.403 343 V N 1.663 121.340 119.914 -0.394 0.000 2.540 343 V HA -0.042 4.085 4.120 0.012 0.000 0.297 343 V C -0.238 175.725 176.094 -0.219 0.000 1.024 343 V CA 1.075 63.242 62.300 -0.221 0.000 1.105 343 V CB -0.287 31.518 31.823 -0.030 0.000 0.938 343 V HN 0.108 nan 8.190 nan 0.000 0.482 344 Y N 3.454 123.873 120.300 0.198 0.000 2.594 344 Y HA 0.476 5.033 4.550 0.012 0.000 0.338 344 Y C -0.146 175.864 175.900 0.183 0.000 1.019 344 Y CA -0.941 57.309 58.100 0.249 0.000 1.306 344 Y CB 1.606 40.055 38.460 -0.018 0.000 1.094 344 Y HN 0.341 nan 8.280 nan 0.000 0.534 345 V N 4.341 124.533 119.914 0.463 0.000 2.333 345 V HA 0.367 4.495 4.120 0.012 0.000 0.274 345 V C -0.066 176.213 176.094 0.309 0.000 1.028 345 V CA -0.896 61.586 62.300 0.303 0.000 0.851 345 V CB 1.240 33.259 31.823 0.327 0.000 1.000 345 V HN 0.402 nan 8.190 nan 0.000 0.456 346 V N 7.941 127.917 119.914 0.104 0.000 2.383 346 V HA 0.299 4.426 4.120 0.012 0.000 0.275 346 V C -2.164 173.826 176.094 -0.174 0.000 1.036 346 V CA -1.939 60.387 62.300 0.044 0.000 0.889 346 V CB 1.469 33.183 31.823 -0.181 0.000 0.985 346 V HN 0.655 nan 8.190 nan 0.000 0.459 347 P HA 0.296 nan 4.420 nan 0.000 0.266 347 P C -0.120 176.819 177.300 -0.601 0.000 1.215 347 P CA 0.485 63.258 63.100 -0.544 0.000 0.763 347 P CB 0.839 32.376 31.700 -0.271 0.000 0.806 348 A N 3.524 125.763 122.820 -0.968 0.000 2.942 348 A HA 0.201 4.528 4.320 0.012 0.000 0.229 348 A C 0.351 177.554 177.584 -0.636 0.000 1.326 348 A CA -0.349 51.291 52.037 -0.661 0.000 1.355 348 A CB -1.289 17.463 19.000 -0.413 0.000 1.231 348 A HN 0.311 nan 8.150 nan 0.000 0.851 349 F N 0.334 120.069 119.950 -0.359 0.000 2.074 349 F HA -0.053 4.482 4.527 0.013 0.000 0.290 349 F C 2.836 178.460 175.800 -0.294 0.000 1.118 349 F CA 2.279 60.072 58.000 -0.346 0.000 1.199 349 F CB -0.333 38.399 39.000 -0.446 0.000 1.012 349 F HN 0.419 nan 8.300 nan 0.000 0.472 350 T N -2.490 111.975 114.554 -0.149 0.000 2.904 350 T HA 0.393 4.751 4.350 0.012 0.000 0.243 350 T C 1.072 175.584 174.700 -0.314 0.000 1.024 350 T CA 0.533 62.525 62.100 -0.179 0.000 1.158 350 T CB -0.678 68.105 68.868 -0.143 0.000 0.867 350 T HN 0.209 nan 8.240 nan 0.000 0.429 351 G N 0.229 108.636 108.800 -0.655 0.000 2.569 351 G HA2 0.618 4.586 3.960 0.012 0.000 0.300 351 G HA3 0.618 4.586 3.960 0.012 0.000 0.300 351 G C -0.195 174.034 174.900 -1.119 0.000 1.269 351 G CA -0.569 43.918 45.100 -1.020 0.000 0.959 351 G HN 0.257 nan 8.290 nan 0.000 0.478 352 L N 1.077 121.866 121.223 -0.724 0.000 2.370 352 L HA 0.647 4.995 4.340 0.012 0.000 0.191 352 L C 1.720 178.461 176.870 -0.214 0.000 1.203 352 L CA 2.351 56.958 54.840 -0.389 0.000 0.825 352 L CB -0.923 41.053 42.059 -0.139 0.000 1.048 352 L HN 1.537 nan 8.230 nan 0.000 0.487 353 G N -0.674 108.184 108.800 0.097 0.000 2.593 353 G HA2 0.276 4.243 3.960 0.012 0.000 0.237 353 G HA3 0.276 4.243 3.960 0.012 0.000 0.237 353 G C 0.296 175.070 174.900 -0.210 0.000 1.312 353 G CA 0.341 45.598 45.100 0.261 0.000 0.896 353 G HN 1.970 nan 8.290 nan 0.000 0.574 354 A N -2.045 120.490 122.820 -0.475 0.000 6.861 354 A HA 0.129 4.456 4.320 0.012 0.000 0.278 354 A C -0.734 175.854 177.584 -1.659 0.000 2.084 354 A CA 1.505 53.038 52.037 -0.840 0.000 0.701 354 A CB -1.344 17.308 19.000 -0.580 0.000 1.283 354 A HN 1.359 nan 8.150 nan 0.000 0.398 355 P HA -0.097 nan 4.420 nan 0.000 0.223 355 P C 0.991 177.588 177.300 -1.171 0.000 1.144 355 P CA 1.896 64.209 63.100 -1.312 0.000 0.783 355 P CB -0.183 31.120 31.700 -0.661 0.000 0.771 356 Y N -3.004 116.900 120.300 -0.660 0.000 2.145 356 Y HA -0.213 4.344 4.550 0.012 0.000 0.286 356 Y C 1.829 177.630 175.900 -0.164 0.000 1.145 356 Y CA 0.660 58.565 58.100 -0.325 0.000 1.148 356 Y CB -1.425 36.899 38.460 -0.226 0.000 0.981 356 Y HN 0.042 nan 8.280 nan 0.000 0.507 357 W N -1.498 119.868 121.300 0.110 0.000 0.900 357 W HA -0.388 4.279 4.660 0.012 0.000 0.229 357 W C 0.030 176.579 176.519 0.051 0.000 1.073 357 W CA 0.763 58.145 57.345 0.061 0.000 1.115 357 W CB -1.740 27.749 29.460 0.048 0.000 1.738 357 W HN -0.037 nan 8.180 nan 0.000 0.519 358 D N 1.266 121.841 120.400 0.290 0.000 2.402 358 D HA 0.167 4.814 4.640 0.012 0.000 0.268 358 D C 1.296 177.645 176.300 0.081 0.000 1.294 358 D CA 1.025 55.118 54.000 0.156 0.000 0.945 358 D CB 0.660 41.525 40.800 0.110 0.000 1.112 358 D HN 0.209 nan 8.370 nan 0.000 0.517 359 S N 2.531 118.270 115.700 0.065 0.000 2.420 359 S HA -0.249 4.228 4.470 0.012 0.000 0.237 359 S C 1.547 176.133 174.600 -0.025 0.000 1.023 359 S CA 0.678 58.881 58.200 0.006 0.000 0.991 359 S CB -0.036 63.172 63.200 0.014 0.000 0.792 359 S HN 0.434 nan 8.310 nan 0.000 0.488 360 E N 2.132 122.327 120.200 -0.009 0.000 2.267 360 E HA 0.017 4.374 4.350 0.012 0.000 0.197 360 E C 1.019 177.579 176.600 -0.067 0.000 0.998 360 E CA 0.877 57.260 56.400 -0.028 0.000 0.830 360 E CB -0.520 29.172 29.700 -0.014 0.000 0.751 360 E HN 0.737 nan 8.360 nan 0.000 0.491 361 A N 2.921 125.689 122.820 -0.088 0.000 2.990 361 A HA 0.095 4.422 4.320 0.012 0.000 0.282 361 A C 0.005 177.485 177.584 -0.173 0.000 1.688 361 A CA -0.391 51.551 52.037 -0.159 0.000 1.391 361 A CB -0.295 18.579 19.000 -0.209 0.000 1.112 361 A HN -0.117 nan 8.150 nan 0.000 0.588 362 R N 1.391 121.816 120.500 -0.125 0.000 2.483 362 R HA 0.106 4.453 4.340 0.012 0.000 0.329 362 R C 0.632 176.916 176.300 -0.026 0.000 0.961 362 R CA 0.402 56.456 56.100 -0.076 0.000 1.041 362 R CB -0.182 30.112 30.300 -0.011 0.000 0.930 362 R HN 0.589 nan 8.270 nan 0.000 0.413 363 G N 0.690 109.429 108.800 -0.102 0.000 2.367 363 G HA2 0.643 4.611 3.960 0.012 0.000 0.314 363 G HA3 0.643 4.611 3.960 0.012 0.000 0.314 363 G C -0.589 174.251 174.900 -0.100 0.000 1.130 363 G CA 0.266 45.328 45.100 -0.063 0.000 0.864 363 G HN 0.719 nan 8.290 nan 0.000 0.486 364 A N 0.760 123.545 122.820 -0.058 0.000 2.775 364 A HA 0.622 4.949 4.320 0.012 0.000 0.305 364 A C -1.097 176.151 177.584 -0.559 0.000 1.082 364 A CA -0.433 51.394 52.037 -0.350 0.000 0.591 364 A CB 0.137 18.892 19.000 -0.408 0.000 1.472 364 A HN 1.270 nan 8.150 nan 0.000 0.636 365 V N 1.165 120.776 119.914 -0.505 0.000 2.470 365 V HA 0.421 4.548 4.120 0.012 0.000 0.276 365 V C 0.158 175.860 176.094 -0.654 0.000 1.040 365 V CA 1.157 63.281 62.300 -0.293 0.000 1.008 365 V CB -0.446 31.386 31.823 0.016 0.000 0.990 365 V HN 0.754 nan 8.190 nan 0.000 0.477 366 F N 2.031 122.028 119.950 0.079 0.000 2.102 366 F HA 0.333 4.868 4.527 0.012 0.000 0.254 366 F C 2.155 177.972 175.800 0.028 0.000 0.975 366 F CA 0.193 58.210 58.000 0.029 0.000 1.176 366 F CB -0.171 38.811 39.000 -0.030 0.000 1.358 366 F HN 0.513 nan 8.300 nan 0.000 0.728 367 G N 3.381 112.323 108.800 0.237 0.000 2.991 367 G HA2 0.295 4.262 3.960 0.012 0.000 0.262 367 G HA3 0.295 4.262 3.960 0.012 0.000 0.262 367 G C -0.284 174.613 174.900 -0.004 0.000 0.765 367 G CA -0.015 45.147 45.100 0.102 0.000 2.051 367 G HN 0.053 nan 8.290 nan 0.000 0.602 368 L N 1.015 122.249 121.223 0.018 0.000 2.312 368 L HA 0.323 4.670 4.340 0.012 0.000 0.281 368 L C 0.708 177.550 176.870 -0.047 0.000 1.070 368 L CA -0.548 54.272 54.840 -0.034 0.000 0.805 368 L CB 1.422 43.464 42.059 -0.028 0.000 1.174 368 L HN 0.125 nan 8.230 nan 0.000 0.434 369 T N 1.497 116.006 114.554 -0.075 0.000 2.899 369 T HA 0.377 4.735 4.350 0.012 0.000 0.284 369 T C 0.074 174.737 174.700 -0.062 0.000 1.004 369 T CA -0.589 61.473 62.100 -0.064 0.000 1.043 369 T CB 1.565 70.390 68.868 -0.071 0.000 1.013 369 T HN 0.364 nan 8.240 nan 0.000 0.518 370 R N -0.011 120.461 120.500 -0.047 0.000 2.543 370 R HA 0.545 4.892 4.340 0.012 0.000 0.268 370 R C 1.258 177.529 176.300 -0.049 0.000 1.067 370 R CA 0.775 56.848 56.100 -0.044 0.000 1.142 370 R CB -0.082 30.200 30.300 -0.030 0.000 1.110 370 R HN 0.905 nan 8.270 nan 0.000 0.549 371 G N 0.758 109.529 108.800 -0.048 0.000 2.148 371 G HA2 -0.275 3.692 3.960 0.012 0.000 0.254 371 G HA3 -0.275 3.692 3.960 0.012 0.000 0.254 371 G C -0.200 174.663 174.900 -0.063 0.000 0.981 371 G CA 0.673 45.744 45.100 -0.048 0.000 0.670 371 G HN 0.826 nan 8.290 nan 0.000 0.528 372 T N 0.237 114.742 114.554 -0.081 0.000 2.743 372 T HA 0.569 4.926 4.350 0.012 0.000 0.293 372 T C 0.554 175.189 174.700 -0.110 0.000 0.945 372 T CA 0.154 62.188 62.100 -0.109 0.000 1.030 372 T CB 1.691 70.468 68.868 -0.152 0.000 0.912 372 T HN 0.347 nan 8.240 nan 0.000 0.483 373 T N 4.439 118.932 114.554 -0.102 0.000 2.946 373 T HA 0.055 4.412 4.350 0.012 0.000 0.311 373 T C 1.614 176.248 174.700 -0.111 0.000 1.063 373 T CA -0.725 61.322 62.100 -0.089 0.000 1.139 373 T CB 0.514 69.336 68.868 -0.076 0.000 0.994 373 T HN 0.523 nan 8.240 nan 0.000 0.547 374 K N 1.993 122.344 120.400 -0.083 0.000 2.059 374 K HA -0.147 4.180 4.320 0.012 0.000 0.212 374 K C 1.373 177.923 176.600 -0.084 0.000 1.050 374 K CA 1.383 57.625 56.287 -0.075 0.000 0.927 374 K CB -0.232 32.243 32.500 -0.041 0.000 0.714 374 K HN 0.800 nan 8.250 nan 0.000 0.447 375 E N 1.932 122.088 120.200 -0.073 0.000 1.972 375 E HA 0.074 4.431 4.350 0.012 0.000 0.292 375 E C -1.125 175.409 176.600 -0.110 0.000 1.193 375 E CA 0.133 56.496 56.400 -0.061 0.000 1.228 375 E CB -0.396 29.279 29.700 -0.043 0.000 1.167 375 E HN -0.009 nan 8.360 nan 0.000 0.479 376 D N 1.994 122.265 120.400 -0.215 0.000 2.443 376 D HA 0.277 4.924 4.640 0.012 0.000 0.281 376 D C -1.775 174.195 176.300 -0.551 0.000 1.210 376 D CA -0.368 53.438 54.000 -0.323 0.000 0.875 376 D CB -0.099 40.486 40.800 -0.359 0.000 1.125 376 D HN 0.260 nan 8.370 nan 0.000 0.503 377 F N 2.392 122.273 119.950 -0.114 0.000 3.228 377 F HA 0.178 4.712 4.527 0.012 0.000 0.385 377 F C 0.589 176.304 175.800 -0.141 0.000 1.247 377 F CA -0.627 57.285 58.000 -0.147 0.000 1.211 377 F CB 1.221 40.087 39.000 -0.224 0.000 1.719 377 F HN 0.110 nan 8.300 nan 0.000 0.630 378 V N -1.477 118.485 119.914 0.079 0.000 3.474 378 V HA 0.219 4.346 4.120 0.012 0.000 0.195 378 V C 1.436 177.537 176.094 0.011 0.000 1.431 378 V CA -0.309 62.001 62.300 0.018 0.000 1.268 378 V CB 0.038 31.849 31.823 -0.020 0.000 1.195 378 V HN 0.381 nan 8.190 nan 0.000 0.542 379 R N 1.763 122.260 120.500 -0.005 0.000 2.328 379 R HA 0.462 4.810 4.340 0.012 0.000 0.206 379 R C 1.686 178.005 176.300 0.032 0.000 0.990 379 R CA 0.839 56.921 56.100 -0.031 0.000 1.085 379 R CB -0.682 29.580 30.300 -0.063 0.000 0.998 379 R HN 0.718 nan 8.270 nan 0.000 0.484 380 A N 1.159 124.045 122.820 0.110 0.000 1.833 380 A HA -0.156 4.172 4.320 0.012 0.000 0.215 380 A C 2.262 179.965 177.584 0.198 0.000 1.275 380 A CA 1.951 54.107 52.037 0.199 0.000 0.602 380 A CB -1.171 18.004 19.000 0.291 0.000 0.929 380 A HN 0.389 nan 8.150 nan 0.000 0.462 381 T N -0.485 114.198 114.554 0.215 0.000 2.685 381 T HA -0.212 4.145 4.350 0.012 0.000 0.268 381 T C 1.830 176.584 174.700 0.090 0.000 1.034 381 T CA 1.820 64.040 62.100 0.200 0.000 1.149 381 T CB -0.968 68.037 68.868 0.229 0.000 0.860 381 T HN 0.283 nan 8.240 nan 0.000 0.449 382 L N 0.662 121.898 121.223 0.021 0.000 1.971 382 L HA -0.174 4.173 4.340 0.012 0.000 0.215 382 L C 3.409 180.199 176.870 -0.133 0.000 1.072 382 L CA 1.791 56.580 54.840 -0.084 0.000 0.758 382 L CB -0.797 41.174 42.059 -0.148 0.000 0.889 382 L HN 0.266 nan 8.230 nan 0.000 0.433 383 Q N -0.177 119.542 119.800 -0.135 0.000 2.124 383 Q HA -0.155 4.192 4.340 0.012 0.000 0.202 383 Q C 2.420 178.359 176.000 -0.101 0.000 0.977 383 Q CA 1.624 57.350 55.803 -0.128 0.000 0.850 383 Q CB -0.411 28.338 28.738 0.018 0.000 0.901 383 Q HN 0.572 nan 8.270 nan 0.000 0.429 384 A N 0.762 123.637 122.820 0.093 0.000 1.978 384 A HA -0.141 4.186 4.320 0.012 0.000 0.220 384 A C 2.471 180.047 177.584 -0.014 0.000 1.170 384 A CA 1.393 53.542 52.037 0.187 0.000 0.636 384 A CB -0.743 18.450 19.000 0.321 0.000 0.810 384 A HN 0.195 nan 8.150 nan 0.000 0.448 385 V N -0.063 119.833 119.914 -0.030 0.000 2.250 385 V HA -0.374 3.753 4.120 0.012 0.000 0.250 385 V C 3.078 179.106 176.094 -0.110 0.000 1.060 385 V CA 2.325 64.595 62.300 -0.050 0.000 1.030 385 V CB -1.388 30.398 31.823 -0.062 0.000 0.643 385 V HN 0.661 nan 8.190 nan 0.000 0.445 386 A N -0.949 121.758 122.820 -0.188 0.000 1.892 386 A HA -0.263 4.064 4.320 0.012 0.000 0.218 386 A C 2.051 179.455 177.584 -0.301 0.000 1.188 386 A CA 2.377 54.246 52.037 -0.280 0.000 0.631 386 A CB -0.845 17.901 19.000 -0.423 0.000 0.822 386 A HN 0.610 nan 8.150 nan 0.000 0.447 387 Y N -0.697 119.455 120.300 -0.246 0.000 2.181 387 Y HA -0.173 4.385 4.550 0.012 0.000 0.288 387 Y C 2.654 178.308 175.900 -0.411 0.000 1.146 387 Y CA 1.563 59.329 58.100 -0.556 0.000 1.164 387 Y CB -0.932 36.723 38.460 -1.341 0.000 0.982 387 Y HN 0.428 nan 8.280 nan 0.000 0.515 388 Q N -0.159 119.575 119.800 -0.110 0.000 2.096 388 Q HA -0.072 4.275 4.340 0.012 0.000 0.197 388 Q C 2.372 178.344 176.000 -0.047 0.000 0.964 388 Q CA 1.688 57.479 55.803 -0.021 0.000 0.838 388 Q CB -0.273 28.489 28.738 0.040 0.000 0.906 388 Q HN 0.285 nan 8.270 nan 0.000 0.444 389 S N 0.368 116.044 115.700 -0.041 0.000 2.400 389 S HA -0.162 4.315 4.470 0.012 0.000 0.232 389 S C 1.618 176.199 174.600 -0.032 0.000 1.025 389 S CA 1.301 59.490 58.200 -0.017 0.000 0.993 389 S CB -0.151 63.063 63.200 0.023 0.000 0.808 389 S HN 0.347 nan 8.310 nan 0.000 0.478 390 K N 0.816 121.194 120.400 -0.036 0.000 2.057 390 K HA -0.081 4.247 4.320 0.012 0.000 0.206 390 K C 1.416 178.010 176.600 -0.010 0.000 1.050 390 K CA 1.431 57.711 56.287 -0.012 0.000 0.935 390 K CB -0.262 32.267 32.500 0.049 0.000 0.715 390 K HN 0.196 nan 8.250 nan 0.000 0.439 391 D N 0.148 120.531 120.400 -0.028 0.000 2.351 391 D HA -0.118 4.530 4.640 0.012 0.000 0.216 391 D C 1.486 177.722 176.300 -0.107 0.000 0.968 391 D CA 0.550 54.506 54.000 -0.074 0.000 0.899 391 D CB 0.236 40.952 40.800 -0.141 0.000 0.907 391 D HN -0.001 nan 8.370 nan 0.000 0.514 392 V N -0.782 119.083 119.914 -0.081 0.000 3.151 392 V HA 0.111 4.238 4.120 0.012 0.000 0.241 392 V C 1.692 177.763 176.094 -0.038 0.000 1.173 392 V CA 0.136 62.395 62.300 -0.068 0.000 1.154 392 V CB 0.203 31.981 31.823 -0.074 0.000 0.898 392 V HN 0.034 nan 8.190 nan 0.000 0.473 393 I N 0.546 121.094 120.570 -0.037 0.000 2.333 393 I HA -0.107 4.070 4.170 0.012 0.000 0.246 393 I C 2.080 178.179 176.117 -0.030 0.000 1.106 393 I CA 1.836 63.115 61.300 -0.035 0.000 1.411 393 I CB -0.387 37.588 38.000 -0.041 0.000 1.082 393 I HN 0.325 nan 8.210 nan 0.000 0.420 394 D N 0.800 121.184 120.400 -0.027 0.000 2.117 394 D HA -0.176 4.471 4.640 0.012 0.000 0.197 394 D C 2.255 178.548 176.300 -0.012 0.000 0.987 394 D CA 2.107 56.094 54.000 -0.022 0.000 0.829 394 D CB -0.347 40.444 40.800 -0.015 0.000 0.961 394 D HN 0.373 nan 8.370 nan 0.000 0.460 395 T N -1.202 113.347 114.554 -0.009 0.000 2.759 395 T HA -0.244 4.113 4.350 0.012 0.000 0.269 395 T C 1.898 176.603 174.700 0.009 0.000 1.042 395 T CA 1.242 63.344 62.100 0.002 0.000 1.140 395 T CB -0.317 68.551 68.868 0.001 0.000 0.864 395 T HN -0.013 nan 8.240 nan 0.000 0.455 396 M N 1.596 121.197 119.600 0.002 0.000 2.086 396 M HA 0.049 4.537 4.480 0.012 0.000 0.261 396 M C 2.117 178.416 176.300 -0.001 0.000 1.067 396 M CA 1.638 56.941 55.300 0.004 0.000 1.116 396 M CB -0.403 32.193 32.600 -0.007 0.000 1.348 396 M HN 0.176 nan 8.290 nan 0.000 0.407 397 K N -0.431 119.963 120.400 -0.010 0.000 2.026 397 K HA -0.145 4.183 4.320 0.012 0.000 0.208 397 K C 1.955 178.552 176.600 -0.006 0.000 1.048 397 K CA 1.558 57.837 56.287 -0.013 0.000 0.929 397 K CB -0.260 32.227 32.500 -0.022 0.000 0.713 397 K HN 0.360 nan 8.250 nan 0.000 0.439 398 K N 0.908 121.306 120.400 -0.003 0.000 2.211 398 K HA -0.137 4.190 4.320 0.012 0.000 0.203 398 K C 1.862 178.468 176.600 0.009 0.000 1.050 398 K CA 1.068 57.357 56.287 0.002 0.000 0.945 398 K CB -0.032 32.471 32.500 0.005 0.000 0.732 398 K HN 0.242 nan 8.250 nan 0.000 0.451 399 D N 0.758 121.166 120.400 0.013 0.000 2.084 399 D HA -0.113 4.534 4.640 0.012 0.000 0.194 399 D C 1.573 177.882 176.300 0.014 0.000 0.990 399 D CA 1.300 55.312 54.000 0.019 0.000 0.826 399 D CB 0.255 41.071 40.800 0.026 0.000 0.971 399 D HN 0.001 nan 8.370 nan 0.000 0.453 400 S N -0.680 115.026 115.700 0.009 0.000 2.383 400 S HA 0.098 4.576 4.470 0.012 0.000 0.227 400 S C 1.793 176.395 174.600 0.004 0.000 1.026 400 S CA 1.315 59.518 58.200 0.006 0.000 0.981 400 S CB 0.230 63.432 63.200 0.003 0.000 0.818 400 S HN 0.659 nan 8.310 nan 0.000 0.472 401 G N 1.241 110.042 108.800 0.002 0.000 2.729 401 G HA2 -0.246 3.721 3.960 0.012 0.000 0.216 401 G HA3 -0.246 3.721 3.960 0.012 0.000 0.216 401 G C 0.223 175.121 174.900 -0.004 0.000 1.252 401 G CA -0.110 44.990 45.100 -0.000 0.000 0.751 401 G HN 0.471 nan 8.290 nan 0.000 0.527 402 I N 3.517 124.084 120.570 -0.004 0.000 2.691 402 I HA 0.142 4.319 4.170 0.012 0.000 0.288 402 I C -0.413 175.697 176.117 -0.011 0.000 1.143 402 I CA -0.173 61.123 61.300 -0.007 0.000 1.364 402 I CB 0.147 38.144 38.000 -0.006 0.000 1.435 402 I HN 0.131 nan 8.210 nan 0.000 0.551 403 D N 8.231 128.623 120.400 -0.014 0.000 2.383 403 D HA 0.305 4.952 4.640 0.012 0.000 0.252 403 D C 0.089 176.376 176.300 -0.021 0.000 1.166 403 D CA 0.321 54.310 54.000 -0.019 0.000 0.879 403 D CB 1.258 42.045 40.800 -0.022 0.000 1.164 403 D HN 0.334 nan 8.370 nan 0.000 0.462 404 I N 4.002 124.557 120.570 -0.025 0.000 2.382 404 I HA 0.130 4.307 4.170 0.012 0.000 0.285 404 I C -1.557 174.542 176.117 -0.031 0.000 1.007 404 I CA -1.917 59.368 61.300 -0.026 0.000 1.142 404 I CB 2.266 40.250 38.000 -0.027 0.000 1.289 404 I HN 0.005 nan 8.210 nan 0.000 0.453 405 P HA 0.022 nan 4.420 nan 0.000 0.230 405 P C 0.632 177.915 177.300 -0.029 0.000 1.158 405 P CA 0.976 64.058 63.100 -0.029 0.000 0.769 405 P CB 0.246 31.932 31.700 -0.023 0.000 0.807 406 L N 0.082 121.287 121.223 -0.030 0.000 2.399 406 L HA 0.112 4.459 4.340 0.012 0.000 0.257 406 L C -0.507 176.336 176.870 -0.045 0.000 1.236 406 L CA -0.481 54.340 54.840 -0.033 0.000 1.144 406 L CB -0.318 41.723 42.059 -0.031 0.000 1.379 406 L HN -0.162 nan 8.230 nan 0.000 0.414 407 L N 3.707 124.903 121.223 -0.045 0.000 2.265 407 L HA 0.375 4.723 4.340 0.012 0.000 0.289 407 L C -0.152 176.683 176.870 -0.060 0.000 1.033 407 L CA 0.133 54.937 54.840 -0.060 0.000 0.814 407 L CB 1.294 43.316 42.059 -0.061 0.000 1.203 407 L HN 0.270 nan 8.230 nan 0.000 0.423 408 K N 2.411 122.765 120.400 -0.078 0.000 2.259 408 K HA 0.701 5.029 4.320 0.012 0.000 0.252 408 K C -1.235 175.298 176.600 -0.113 0.000 0.936 408 K CA -0.866 55.376 56.287 -0.076 0.000 0.810 408 K CB 3.069 35.526 32.500 -0.072 0.000 1.143 408 K HN 0.261 nan 8.250 nan 0.000 0.427 409 V N 2.201 122.054 119.914 -0.102 0.000 2.483 409 V HA 0.323 4.450 4.120 0.012 0.000 0.295 409 V C -0.926 175.100 176.094 -0.115 0.000 1.035 409 V CA -0.075 62.133 62.300 -0.154 0.000 0.896 409 V CB 1.394 33.139 31.823 -0.130 0.000 0.986 409 V HN 0.830 nan 8.190 nan 0.000 0.447 410 D N 4.286 124.599 120.400 -0.146 0.000 2.822 410 D HA 0.211 4.858 4.640 0.012 0.000 0.327 410 D C 0.815 177.056 176.300 -0.099 0.000 1.577 410 D CA 0.388 54.324 54.000 -0.107 0.000 0.785 410 D CB 1.266 41.992 40.800 -0.123 0.000 1.199 410 D HN 0.726 nan 8.370 nan 0.000 0.443 411 G N 0.068 108.809 108.800 -0.097 0.000 3.453 411 G HA2 0.424 4.391 3.960 0.012 0.000 0.263 411 G HA3 0.424 4.391 3.960 0.012 0.000 0.263 411 G C 1.068 176.017 174.900 0.082 0.000 1.060 411 G CA 0.281 45.354 45.100 -0.044 0.000 0.793 411 G HN 0.397 nan 8.290 nan 0.000 0.532 412 G N 0.508 109.364 108.800 0.094 0.000 2.596 412 G HA2 0.082 4.049 3.960 0.012 0.000 0.295 412 G HA3 0.082 4.049 3.960 0.012 0.000 0.295 412 G C 1.285 176.299 174.900 0.191 0.000 1.240 412 G CA 2.171 47.338 45.100 0.112 0.000 0.985 412 G HN 1.858 nan 8.290 nan 0.000 0.555 413 A N -1.891 121.002 122.820 0.121 0.000 1.282 413 A HA 0.087 4.414 4.320 0.012 0.000 0.226 413 A C 2.411 179.998 177.584 0.006 0.000 0.465 413 A CA 3.440 55.528 52.037 0.085 0.000 1.095 413 A CB -1.788 17.292 19.000 0.133 0.000 1.470 413 A HN 2.827 nan 8.150 nan 0.000 0.723 414 A N 0.366 123.160 122.820 -0.045 0.000 3.017 414 A HA 0.401 4.729 4.320 0.012 0.000 0.283 414 A C 1.021 178.587 177.584 -0.029 0.000 1.892 414 A CA 1.456 53.434 52.037 -0.099 0.000 1.469 414 A CB -0.623 18.274 19.000 -0.172 0.000 0.999 414 A HN 0.669 nan 8.150 nan 0.000 0.605 415 K N 1.599 121.987 120.400 -0.021 0.000 2.228 415 K HA -0.060 4.267 4.320 0.012 0.000 0.202 415 K C 0.458 177.045 176.600 -0.021 0.000 1.051 415 K CA 0.659 56.940 56.287 -0.010 0.000 0.960 415 K CB 0.000 32.499 32.500 -0.002 0.000 0.743 415 K HN 0.873 nan 8.250 nan 0.000 0.458 416 N N 1.575 120.253 118.700 -0.036 0.000 2.401 416 N HA -0.074 4.674 4.740 0.012 0.000 0.255 416 N C -0.072 175.407 175.510 -0.051 0.000 1.110 416 N CA 0.141 53.166 53.050 -0.042 0.000 0.949 416 N CB 1.405 39.860 38.487 -0.052 0.000 1.110 416 N HN -0.031 nan 8.380 nan 0.000 0.490 417 D N 1.839 122.213 120.400 -0.044 0.000 2.362 417 D HA -0.162 4.486 4.640 0.012 0.000 0.215 417 D C 1.600 177.862 176.300 -0.063 0.000 0.978 417 D CA 0.172 54.138 54.000 -0.057 0.000 0.921 417 D CB 0.211 40.987 40.800 -0.041 0.000 0.895 417 D HN 0.527 nan 8.370 nan 0.000 0.494 418 L N 0.191 121.381 121.223 -0.056 0.000 1.990 418 L HA -0.249 4.099 4.340 0.012 0.000 0.213 418 L C 2.160 179.034 176.870 0.007 0.000 1.072 418 L CA 1.430 56.240 54.840 -0.049 0.000 0.755 418 L CB -0.949 41.046 42.059 -0.107 0.000 0.889 418 L HN 0.074 nan 8.230 nan 0.000 0.432 419 L N -0.617 120.598 121.223 -0.014 0.000 2.013 419 L HA -0.299 4.048 4.340 0.012 0.000 0.212 419 L C 2.690 179.565 176.870 0.009 0.000 1.073 419 L CA 2.395 57.254 54.840 0.032 0.000 0.753 419 L CB -0.813 41.206 42.059 -0.066 0.000 0.890 419 L HN 0.373 nan 8.230 nan 0.000 0.432 420 M N -0.497 119.057 119.600 -0.077 0.000 2.086 420 M HA -0.199 4.288 4.480 0.012 0.000 0.261 420 M C 1.653 177.846 176.300 -0.179 0.000 1.067 420 M CA 1.741 56.927 55.300 -0.191 0.000 1.116 420 M CB -0.370 32.015 32.600 -0.358 0.000 1.348 420 M HN 0.229 nan 8.290 nan 0.000 0.407 421 Q N -1.267 118.466 119.800 -0.111 0.000 2.247 421 Q HA 0.110 4.457 4.340 0.012 0.000 0.234 421 Q C -0.062 175.997 176.000 0.100 0.000 0.899 421 Q CA -0.038 55.744 55.803 -0.034 0.000 0.951 421 Q CB -0.071 28.654 28.738 -0.021 0.000 1.057 421 Q HN 0.598 nan 8.270 nan 0.000 0.444 422 F N -0.746 119.146 119.950 -0.096 0.000 1.796 422 F HA -0.013 4.522 4.527 0.012 0.000 0.233 422 F C 1.629 177.377 175.800 -0.088 0.000 1.242 422 F CA 0.273 58.224 58.000 -0.083 0.000 1.308 422 F CB 0.070 39.015 39.000 -0.092 0.000 1.920 422 F HN -0.072 nan 8.300 nan 0.000 0.237 423 Q N 2.072 121.715 119.800 -0.262 0.000 2.217 423 Q HA -0.122 4.225 4.340 0.012 0.000 0.209 423 Q C 1.873 177.707 176.000 -0.276 0.000 0.988 423 Q CA 2.573 58.163 55.803 -0.355 0.000 0.878 423 Q CB -0.691 27.992 28.738 -0.091 0.000 0.909 423 Q HN 0.571 nan 8.270 nan 0.000 0.424 424 A N 0.273 122.985 122.820 -0.180 0.000 1.828 424 A HA -0.208 4.120 4.320 0.012 0.000 0.215 424 A C 1.923 179.424 177.584 -0.137 0.000 1.203 424 A CA 1.890 53.850 52.037 -0.127 0.000 0.614 424 A CB -1.049 17.900 19.000 -0.086 0.000 0.844 424 A HN 0.512 nan 8.150 nan 0.000 0.445 425 D N -0.347 119.972 120.400 -0.135 0.000 2.178 425 D HA -0.085 4.563 4.640 0.012 0.000 0.202 425 D C 1.686 177.890 176.300 -0.159 0.000 0.974 425 D CA 0.692 54.624 54.000 -0.112 0.000 0.841 425 D CB -0.128 40.632 40.800 -0.067 0.000 0.953 425 D HN 0.301 nan 8.370 nan 0.000 0.478 426 I N 0.141 120.544 120.570 -0.279 0.000 2.423 426 I HA -0.153 4.025 4.170 0.012 0.000 0.254 426 I C 1.660 177.652 176.117 -0.208 0.000 1.151 426 I CA 0.959 62.081 61.300 -0.297 0.000 1.421 426 I CB -0.444 37.218 38.000 -0.564 0.000 1.079 426 I HN 0.118 nan 8.210 nan 0.000 0.431 427 L N -0.484 120.625 121.223 -0.190 0.000 2.966 427 L HA 0.196 4.543 4.340 0.012 0.000 0.262 427 L C 0.589 177.393 176.870 -0.110 0.000 1.165 427 L CA 0.532 55.284 54.840 -0.147 0.000 0.978 427 L CB -0.152 41.821 42.059 -0.142 0.000 1.337 427 L HN 0.032 nan 8.230 nan 0.000 0.563 428 D N -0.446 119.893 120.400 -0.102 0.000 2.527 428 D HA -0.283 4.364 4.640 0.012 0.000 0.160 428 D C 0.609 176.877 176.300 -0.054 0.000 1.646 428 D CA 1.915 55.874 54.000 -0.069 0.000 1.652 428 D CB -1.098 39.667 40.800 -0.058 0.000 1.337 428 D HN 0.310 nan 8.370 nan 0.000 0.432 429 I N 3.001 123.535 120.570 -0.061 0.000 2.421 429 I HA 0.028 4.205 4.170 0.012 0.000 0.291 429 I C -0.032 176.059 176.117 -0.042 0.000 1.089 429 I CA -0.054 61.219 61.300 -0.045 0.000 1.354 429 I CB 0.272 38.242 38.000 -0.050 0.000 1.413 429 I HN 0.019 nan 8.210 nan 0.000 0.513 430 D N 6.521 126.911 120.400 -0.016 0.000 2.346 430 D HA 0.091 4.738 4.640 0.012 0.000 0.267 430 D C -0.128 176.167 176.300 -0.009 0.000 1.320 430 D CA -0.488 53.511 54.000 -0.001 0.000 0.951 430 D CB 0.392 41.231 40.800 0.065 0.000 1.079 430 D HN 0.128 nan 8.370 nan 0.000 0.509 431 V N 3.595 123.487 119.914 -0.037 0.000 2.416 431 V HA -0.090 4.037 4.120 0.012 0.000 0.260 431 V C 0.848 176.926 176.094 -0.027 0.000 1.018 431 V CA 0.148 62.429 62.300 -0.031 0.000 1.120 431 V CB -0.760 31.053 31.823 -0.016 0.000 1.081 431 V HN 0.557 nan 8.190 nan 0.000 0.474 432 Q N 4.727 124.527 119.800 -0.001 0.000 2.332 432 Q HA 0.295 4.642 4.340 0.012 0.000 0.263 432 Q C 0.382 176.389 176.000 0.011 0.000 0.979 432 Q CA -0.015 55.808 55.803 0.034 0.000 0.885 432 Q CB 1.312 30.081 28.738 0.051 0.000 1.218 432 Q HN 0.667 nan 8.270 nan 0.000 0.405 433 R N 0.560 121.080 120.500 0.033 0.000 2.601 433 R HA 0.792 5.139 4.340 0.012 0.000 0.220 433 R C -0.553 175.764 176.300 0.028 0.000 1.329 433 R CA -0.455 55.658 56.100 0.022 0.000 1.043 433 R CB 0.557 30.867 30.300 0.017 0.000 1.807 433 R HN 0.666 nan 8.270 nan 0.000 0.537 434 A N -1.031 121.801 122.820 0.019 0.000 2.529 434 A HA 0.639 4.967 4.320 0.012 0.000 0.296 434 A C -0.235 177.354 177.584 0.007 0.000 1.205 434 A CA -0.082 51.958 52.037 0.004 0.000 0.671 434 A CB 0.654 19.638 19.000 -0.027 0.000 1.301 434 A HN 0.617 nan 8.150 nan 0.000 0.450 435 A N -0.021 122.795 122.820 -0.008 0.000 1.844 435 A HA 0.134 4.462 4.320 0.012 0.000 0.212 435 A C 1.038 178.610 177.584 -0.020 0.000 1.221 435 A CA 1.157 53.188 52.037 -0.009 0.000 0.607 435 A CB -0.535 18.455 19.000 -0.017 0.000 0.878 435 A HN 0.779 nan 8.150 nan 0.000 0.451 436 N N 1.245 119.923 118.700 -0.038 0.000 2.399 436 N HA 0.162 4.909 4.740 0.012 0.000 0.259 436 N C 0.685 176.173 175.510 -0.036 0.000 1.160 436 N CA -0.078 52.944 53.050 -0.046 0.000 0.946 436 N CB 0.636 39.081 38.487 -0.071 0.000 1.156 436 N HN 0.384 nan 8.380 nan 0.000 0.489 437 L N 2.997 124.208 121.223 -0.019 0.000 1.976 437 L HA -0.125 4.222 4.340 0.012 0.000 0.209 437 L C 0.924 177.790 176.870 -0.006 0.000 1.071 437 L CA 1.289 56.128 54.840 -0.002 0.000 0.746 437 L CB -0.263 41.804 42.059 0.014 0.000 0.890 437 L HN 0.527 nan 8.230 nan 0.000 0.432 438 E N 0.248 120.442 120.200 -0.010 0.000 2.467 438 E HA -0.008 4.349 4.350 0.012 0.000 0.321 438 E C 1.034 177.616 176.600 -0.029 0.000 1.388 438 E CA -0.165 56.228 56.400 -0.012 0.000 1.508 438 E CB -0.044 29.653 29.700 -0.005 0.000 1.250 438 E HN 0.361 nan 8.360 nan 0.000 0.500 439 T N -0.451 114.076 114.554 -0.045 0.000 2.897 439 T HA -0.170 4.187 4.350 0.012 0.000 0.271 439 T C 1.907 176.577 174.700 -0.050 0.000 1.084 439 T CA 1.212 63.274 62.100 -0.064 0.000 1.123 439 T CB -0.125 68.689 68.868 -0.091 0.000 0.865 439 T HN 0.322 nan 8.240 nan 0.000 0.496 440 T N 2.257 116.781 114.554 -0.050 0.000 2.653 440 T HA -0.185 4.172 4.350 0.012 0.000 0.268 440 T C 2.428 177.131 174.700 0.004 0.000 1.035 440 T CA 1.514 63.585 62.100 -0.049 0.000 1.154 440 T CB -0.623 68.199 68.868 -0.077 0.000 0.862 440 T HN 0.553 nan 8.240 nan 0.000 0.441 441 A N 0.727 123.563 122.820 0.028 0.000 1.929 441 A HA 0.089 4.416 4.320 0.012 0.000 0.216 441 A C 2.250 179.941 177.584 0.177 0.000 1.176 441 A CA 1.048 53.139 52.037 0.090 0.000 0.628 441 A CB -0.774 18.274 19.000 0.080 0.000 0.816 441 A HN 0.387 nan 8.150 nan 0.000 0.444 442 L N 0.294 121.598 121.223 0.136 0.000 2.013 442 L HA -0.116 4.231 4.340 0.012 0.000 0.212 442 L C 2.369 179.389 176.870 0.250 0.000 1.073 442 L CA 2.287 57.260 54.840 0.220 0.000 0.753 442 L CB -0.867 41.195 42.059 0.005 0.000 0.890 442 L HN 0.326 nan 8.230 nan 0.000 0.432 443 G N -1.801 107.047 108.800 0.080 0.000 2.586 443 G HA2 -0.117 3.850 3.960 0.012 0.000 0.215 443 G HA3 -0.117 3.850 3.960 0.012 0.000 0.215 443 G C 1.499 176.520 174.900 0.201 0.000 1.128 443 G CA 0.695 45.845 45.100 0.083 0.000 0.774 443 G HN 0.635 nan 8.290 nan 0.000 0.543 444 A N 1.023 123.966 122.820 0.206 0.000 1.872 444 A HA 0.398 4.725 4.320 0.012 0.000 0.214 444 A C 2.739 180.407 177.584 0.139 0.000 1.187 444 A CA 1.849 53.991 52.037 0.175 0.000 0.614 444 A CB -0.596 18.493 19.000 0.148 0.000 0.826 444 A HN 0.628 nan 8.150 nan 0.000 0.442 445 A N -1.725 121.140 122.820 0.075 0.000 2.014 445 A HA 0.045 4.372 4.320 0.012 0.000 0.218 445 A C 1.912 179.503 177.584 0.011 0.000 1.163 445 A CA 1.094 53.031 52.037 -0.168 0.000 0.652 445 A CB -0.698 17.720 19.000 -0.970 0.000 0.808 445 A HN 0.542 nan 8.150 nan 0.000 0.449 446 Y N 0.283 120.559 120.300 -0.039 0.000 2.497 446 Y HA -0.021 4.536 4.550 0.012 0.000 0.292 446 Y C 1.962 177.975 175.900 0.188 0.000 1.137 446 Y CA 0.697 58.781 58.100 -0.027 0.000 1.285 446 Y CB -0.408 37.949 38.460 -0.172 0.000 0.991 446 Y HN 0.218 nan 8.280 nan 0.000 0.556 447 L N -1.148 120.244 121.223 0.282 0.000 1.993 447 L HA -0.147 4.200 4.340 0.012 0.000 0.206 447 L C 2.685 179.666 176.870 0.184 0.000 1.074 447 L CA 1.119 56.095 54.840 0.226 0.000 0.746 447 L CB -1.060 41.121 42.059 0.203 0.000 0.896 447 L HN 0.144 nan 8.230 nan 0.000 0.435 448 A N 0.510 123.415 122.820 0.140 0.000 1.978 448 A HA -0.158 4.169 4.320 0.012 0.000 0.220 448 A C 2.346 179.973 177.584 0.071 0.000 1.170 448 A CA 1.823 53.912 52.037 0.087 0.000 0.636 448 A CB -1.295 17.732 19.000 0.045 0.000 0.810 448 A HN 0.505 nan 8.150 nan 0.000 0.448 449 G N -0.129 108.747 108.800 0.127 0.000 2.418 449 G HA2 -0.169 3.798 3.960 0.012 0.000 0.217 449 G HA3 -0.169 3.798 3.960 0.012 0.000 0.217 449 G C 1.524 176.471 174.900 0.078 0.000 1.158 449 G CA 0.961 46.021 45.100 -0.067 0.000 0.771 449 G HN 0.444 nan 8.290 nan 0.000 0.545 450 L N 0.709 122.069 121.223 0.228 0.000 2.043 450 L HA -0.186 4.162 4.340 0.012 0.000 0.212 450 L C 3.423 180.346 176.870 0.088 0.000 1.075 450 L CA 1.300 56.248 54.840 0.181 0.000 0.752 450 L CB -0.528 41.635 42.059 0.172 0.000 0.891 450 L HN 0.336 nan 8.230 nan 0.000 0.432 451 A N -0.457 122.401 122.820 0.063 0.000 1.933 451 A HA -0.108 4.220 4.320 0.012 0.000 0.218 451 A C 1.940 179.537 177.584 0.021 0.000 1.175 451 A CA 1.434 53.488 52.037 0.029 0.000 0.628 451 A CB -0.605 18.408 19.000 0.022 0.000 0.814 451 A HN 0.261 nan 8.150 nan 0.000 0.444 452 V N -0.400 119.530 119.914 0.027 0.000 3.563 452 V HA 0.301 4.428 4.120 0.012 0.000 0.299 452 V C 1.848 177.938 176.094 -0.008 0.000 1.290 452 V CA 0.604 62.913 62.300 0.016 0.000 1.201 452 V CB -1.623 30.232 31.823 0.053 0.000 1.045 452 V HN 0.958 nan 8.190 nan 0.000 0.425 453 G N 0.793 109.598 108.800 0.008 0.000 3.729 453 G HA2 -0.470 3.498 3.960 0.012 0.000 0.327 453 G HA3 -0.470 3.498 3.960 0.012 0.000 0.327 453 G C 0.712 175.621 174.900 0.016 0.000 1.293 453 G CA 0.956 46.057 45.100 0.001 0.000 1.011 453 G HN 0.450 nan 8.290 nan 0.000 0.673 454 F N -1.747 118.044 119.950 -0.264 0.000 2.520 454 F HA -0.314 4.220 4.527 0.012 0.000 0.689 454 F C 2.088 177.659 175.800 -0.382 0.000 0.530 454 F CA 3.462 61.160 58.000 -0.504 0.000 0.841 454 F CB -1.141 37.233 39.000 -1.043 0.000 1.554 454 F HN 0.500 nan 8.300 nan 0.000 0.264 455 W N 1.236 122.710 121.300 0.290 0.000 3.256 455 W HA 0.135 4.802 4.660 0.011 0.000 0.269 455 W C 1.394 177.986 176.519 0.122 0.000 1.310 455 W CA 0.905 58.353 57.345 0.171 0.000 1.673 455 W CB -0.183 29.347 29.460 0.116 0.000 1.115 455 W HN 0.235 nan 8.180 nan 0.000 0.686 456 K N -0.755 119.794 120.400 0.249 0.000 8.070 456 K HA -0.296 4.031 4.320 0.012 0.000 0.487 456 K C 0.671 177.377 176.600 0.176 0.000 0.363 456 K CA 2.453 58.837 56.287 0.163 0.000 1.957 456 K CB -1.337 31.241 32.500 0.129 0.000 0.676 456 K HN 0.313 nan 8.250 nan 0.000 0.908 457 D N -2.065 118.466 120.400 0.218 0.000 2.295 457 D HA 0.301 4.948 4.640 0.012 0.000 0.088 457 D C 0.758 177.186 176.300 0.213 0.000 1.406 457 D CA 0.375 54.487 54.000 0.186 0.000 1.347 457 D CB 0.129 41.003 40.800 0.124 0.000 2.470 457 D HN 0.076 nan 8.370 nan 0.000 0.195 458 L N -0.189 121.137 121.223 0.171 0.000 3.912 458 L HA 0.233 4.580 4.340 0.012 0.000 0.199 458 L C 0.592 177.537 176.870 0.125 0.000 1.172 458 L CA -0.238 54.694 54.840 0.153 0.000 1.013 458 L CB -0.287 41.859 42.059 0.146 0.000 1.692 458 L HN 0.164 nan 8.230 nan 0.000 0.705 459 D N 0.535 120.996 120.400 0.102 0.000 4.590 459 D HA -0.332 4.316 4.640 0.012 0.000 0.236 459 D C 1.335 177.677 176.300 0.070 0.000 0.534 459 D CA 2.543 56.592 54.000 0.082 0.000 1.368 459 D CB -0.659 40.191 40.800 0.084 0.000 0.860 459 D HN 0.541 nan 8.370 nan 0.000 0.382 460 E N 0.245 120.493 120.200 0.080 0.000 2.170 460 E HA 0.025 4.383 4.350 0.012 0.000 0.191 460 E C 2.271 178.908 176.600 0.061 0.000 0.981 460 E CA -0.082 56.359 56.400 0.069 0.000 0.830 460 E CB 0.089 29.838 29.700 0.082 0.000 0.775 460 E HN 0.231 nan 8.360 nan 0.000 0.470 461 L N 2.068 123.334 121.223 0.071 0.000 2.123 461 L HA -0.249 4.099 4.340 0.012 0.000 0.217 461 L C 2.179 179.055 176.870 0.011 0.000 1.081 461 L CA 1.837 56.704 54.840 0.045 0.000 0.772 461 L CB -1.017 41.068 42.059 0.043 0.000 0.890 461 L HN 0.282 nan 8.230 nan 0.000 0.437 462 K N -1.150 119.247 120.400 -0.006 0.000 2.591 462 K HA 0.037 4.365 4.320 0.012 0.000 0.197 462 K C 1.156 177.743 176.600 -0.020 0.000 1.026 462 K CA 0.214 56.478 56.287 -0.038 0.000 1.127 462 K CB -0.166 32.310 32.500 -0.040 0.000 0.871 462 K HN -0.004 nan 8.250 nan 0.000 0.507 463 S N 1.013 116.713 115.700 0.000 0.000 2.723 463 S HA 0.108 4.585 4.470 0.012 0.000 0.231 463 S C 0.945 175.543 174.600 -0.003 0.000 0.967 463 S CA 0.525 58.728 58.200 0.005 0.000 0.958 463 S CB -0.224 62.989 63.200 0.021 0.000 0.778 463 S HN 0.443 nan 8.310 nan 0.000 0.537 464 M N -0.177 119.413 119.600 -0.016 0.000 2.347 464 M HA 0.286 4.773 4.480 0.012 0.000 0.324 464 M C 0.889 177.170 176.300 -0.032 0.000 1.028 464 M CA -0.071 55.216 55.300 -0.021 0.000 0.988 464 M CB 0.587 33.173 32.600 -0.023 0.000 1.528 464 M HN 0.171 nan 8.290 nan 0.000 0.550 465 A N 1.339 124.138 122.820 -0.036 0.000 2.728 465 A HA 0.082 4.409 4.320 0.012 0.000 0.258 465 A C 0.330 177.901 177.584 -0.023 0.000 1.454 465 A CA -0.012 52.002 52.037 -0.039 0.000 1.146 465 A CB -0.844 18.127 19.000 -0.049 0.000 0.985 465 A HN 0.471 nan 8.150 nan 0.000 0.603 466 E N 1.215 121.405 120.200 -0.017 0.000 1.881 466 E HA 0.028 4.385 4.350 0.012 0.000 0.264 466 E C 0.791 177.389 176.600 -0.002 0.000 1.243 466 E CA 0.098 56.491 56.400 -0.010 0.000 0.965 466 E CB 0.176 29.871 29.700 -0.010 0.000 1.055 466 E HN 0.733 nan 8.360 nan 0.000 0.412 467 E N 3.640 123.842 120.200 0.003 0.000 2.511 467 E HA 0.058 4.416 4.350 0.012 0.000 0.196 467 E C 1.199 177.813 176.600 0.023 0.000 1.066 467 E CA 0.362 56.780 56.400 0.029 0.000 0.871 467 E CB 0.271 29.995 29.700 0.040 0.000 0.863 467 E HN 0.745 nan 8.360 nan 0.000 0.520 468 G N 1.711 110.504 108.800 -0.012 0.000 4.886 468 G HA2 -0.402 3.565 3.960 0.012 0.000 0.305 468 G HA3 -0.402 3.565 3.960 0.012 0.000 0.305 468 G C -0.046 174.798 174.900 -0.093 0.000 1.483 468 G CA 0.526 45.597 45.100 -0.048 0.000 1.029 468 G HN 0.633 nan 8.290 nan 0.000 0.746 469 Q N -0.947 118.751 119.800 -0.171 0.000 2.377 469 Q HA 0.716 5.063 4.340 0.012 0.000 0.279 469 Q C -0.211 175.634 176.000 -0.258 0.000 1.049 469 Q CA -0.878 54.796 55.803 -0.215 0.000 0.825 469 Q CB 1.653 30.230 28.738 -0.269 0.000 1.401 469 Q HN 0.794 nan 8.270 nan 0.000 0.404 470 M N 2.768 122.288 119.600 -0.133 0.000 2.307 470 M HA 0.241 4.728 4.480 0.012 0.000 0.346 470 M C -1.452 174.803 176.300 -0.076 0.000 1.552 470 M CA -0.261 55.020 55.300 -0.032 0.000 1.116 470 M CB 0.149 32.746 32.600 -0.004 0.000 1.889 470 M HN 0.690 nan 8.290 nan 0.000 0.460 471 F N 4.229 124.173 119.950 -0.011 0.000 2.506 471 F HA 0.080 4.614 4.527 0.012 0.000 0.369 471 F C 0.966 176.758 175.800 -0.013 0.000 1.114 471 F CA 0.245 58.240 58.000 -0.009 0.000 1.121 471 F CB -0.303 38.693 39.000 -0.006 0.000 1.104 471 F HN 0.482 nan 8.300 nan 0.000 0.564 472 T N 6.058 120.659 114.554 0.078 0.000 2.867 472 T HA 0.079 4.436 4.350 0.012 0.000 0.297 472 T C -2.033 172.705 174.700 0.064 0.000 0.989 472 T CA -0.909 61.220 62.100 0.048 0.000 1.159 472 T CB 0.176 69.050 68.868 0.010 0.000 0.928 472 T HN 0.183 nan 8.240 nan 0.000 0.538 473 P HA 0.182 nan 4.420 nan 0.000 0.265 473 P C -0.029 177.283 177.300 0.019 0.000 1.193 473 P CA 0.064 63.179 63.100 0.026 0.000 0.765 473 P CB 0.568 32.273 31.700 0.007 0.000 0.823 474 E N 1.492 121.701 120.200 0.016 0.000 2.235 474 E HA 0.312 4.669 4.350 0.012 0.000 0.265 474 E C 1.043 177.646 176.600 0.005 0.000 0.940 474 E CA -0.676 55.733 56.400 0.014 0.000 0.819 474 E CB 1.236 30.951 29.700 0.024 0.000 1.206 474 E HN 0.328 nan 8.360 nan 0.000 0.409 475 M N 0.560 120.163 119.600 0.006 0.000 2.086 475 M HA -0.054 4.433 4.480 0.012 0.000 0.261 475 M C -1.080 175.223 176.300 0.004 0.000 1.067 475 M CA 1.279 56.581 55.300 0.003 0.000 1.116 475 M CB -1.002 31.600 32.600 0.004 0.000 1.348 475 M HN 0.172 nan 8.290 nan 0.000 0.407 476 P HA 0.009 nan 4.420 nan 0.000 0.245 476 P C -0.491 176.815 177.300 0.010 0.000 1.670 476 P CA 0.762 63.870 63.100 0.013 0.000 1.146 476 P CB -0.151 31.561 31.700 0.020 0.000 1.954 477 A N 1.306 124.127 122.820 0.001 0.000 2.442 477 A HA 0.008 4.335 4.320 0.012 0.000 0.158 477 A C 1.640 179.215 177.584 -0.015 0.000 1.759 477 A CA -0.135 51.895 52.037 -0.012 0.000 1.304 477 A CB -0.072 18.910 19.000 -0.030 0.000 1.570 477 A HN 0.128 nan 8.150 nan 0.000 0.440 478 E N 1.065 121.259 120.200 -0.010 0.000 2.394 478 E HA -0.177 4.181 4.350 0.012 0.000 0.202 478 E C 0.417 177.016 176.600 -0.001 0.000 1.029 478 E CA 0.982 57.376 56.400 -0.011 0.000 0.855 478 E CB -0.084 29.612 29.700 -0.007 0.000 0.770 478 E HN 0.786 nan 8.360 nan 0.000 0.527 479 E N 0.798 121.005 120.200 0.011 0.000 2.121 479 E HA 0.090 4.447 4.350 0.012 0.000 0.255 479 E C 0.837 177.465 176.600 0.046 0.000 0.906 479 E CA -0.248 56.169 56.400 0.028 0.000 0.745 479 E CB 0.371 30.091 29.700 0.034 0.000 1.155 479 E HN -0.026 nan 8.360 nan 0.000 0.424 480 R N 3.139 123.669 120.500 0.051 0.000 2.658 480 R HA 0.038 4.385 4.340 0.012 0.000 0.223 480 R C 0.236 176.614 176.300 0.129 0.000 0.985 480 R CA 0.011 56.166 56.100 0.092 0.000 1.290 480 R CB -0.326 30.005 30.300 0.052 0.000 1.723 480 R HN 0.337 nan 8.270 nan 0.000 0.527 481 D N 2.050 122.498 120.400 0.080 0.000 2.265 481 D HA -0.103 4.544 4.640 0.012 0.000 0.208 481 D C 0.492 176.885 176.300 0.156 0.000 0.977 481 D CA 1.038 55.101 54.000 0.105 0.000 0.871 481 D CB 0.179 41.004 40.800 0.041 0.000 0.925 481 D HN 0.257 nan 8.370 nan 0.000 0.485 482 N N 0.934 119.712 118.700 0.130 0.000 2.018 482 N HA -0.152 4.595 4.740 0.012 0.000 0.196 482 N C 1.836 177.446 175.510 0.168 0.000 1.043 482 N CA 0.761 53.887 53.050 0.127 0.000 0.856 482 N CB -0.665 37.888 38.487 0.109 0.000 1.042 482 N HN 0.158 nan 8.380 nan 0.000 0.423 483 L N -0.553 120.796 121.223 0.211 0.000 2.291 483 L HA -0.041 4.306 4.340 0.012 0.000 0.214 483 L C 2.022 179.004 176.870 0.186 0.000 1.120 483 L CA 0.894 55.897 54.840 0.272 0.000 0.799 483 L CB -0.714 41.533 42.059 0.314 0.000 0.925 483 L HN 0.191 nan 8.230 nan 0.000 0.446 484 Y N 0.830 121.167 120.300 0.060 0.000 2.163 484 Y HA -0.218 4.339 4.550 0.012 0.000 0.288 484 Y C 2.343 178.249 175.900 0.010 0.000 1.136 484 Y CA 1.687 59.789 58.100 0.003 0.000 1.147 484 Y CB 0.052 38.525 38.460 0.022 0.000 0.987 484 Y HN 0.253 nan 8.280 nan 0.000 0.509 485 E N -1.042 119.250 120.200 0.154 0.000 2.478 485 E HA -0.061 4.296 4.350 0.012 0.000 0.198 485 E C 2.060 178.649 176.600 -0.017 0.000 1.046 485 E CA 0.496 56.937 56.400 0.067 0.000 0.870 485 E CB -0.119 29.639 29.700 0.096 0.000 0.818 485 E HN 0.625 nan 8.360 nan 0.000 0.527 486 G N 0.793 109.578 108.800 -0.025 0.000 2.490 486 G HA2 -0.181 3.786 3.960 0.012 0.000 0.211 486 G HA3 -0.181 3.786 3.960 0.012 0.000 0.211 486 G C 1.180 175.808 174.900 -0.454 0.000 1.159 486 G CA -0.181 44.885 45.100 -0.056 0.000 0.819 486 G HN 0.307 nan 8.290 nan 0.000 0.539 487 W N 1.861 122.585 121.300 -0.960 0.000 2.363 487 W HA 0.024 4.691 4.660 0.012 0.000 0.296 487 W C 0.484 176.598 176.519 -0.675 0.000 1.212 487 W CA 0.947 57.569 57.345 -1.205 0.000 1.260 487 W CB 0.116 28.921 29.460 -1.093 0.000 1.131 487 W HN -0.011 nan 8.180 nan 0.000 0.530 488 K N 1.349 121.577 120.400 -0.288 0.000 3.225 488 K HA -0.059 4.268 4.320 0.012 0.000 0.282 488 K C 0.908 177.380 176.600 -0.212 0.000 1.060 488 K CA 0.700 56.861 56.287 -0.210 0.000 1.186 488 K CB -0.141 32.280 32.500 -0.133 0.000 1.214 488 K HN 0.535 nan 8.250 nan 0.000 0.428 489 Q N -1.683 117.933 119.800 -0.308 0.000 2.305 489 Q HA 0.083 4.431 4.340 0.012 0.000 0.176 489 Q C 1.031 176.854 176.000 -0.295 0.000 0.708 489 Q CA 0.434 56.094 55.803 -0.237 0.000 0.888 489 Q CB -0.261 28.385 28.738 -0.154 0.000 1.240 489 Q HN 0.154 nan 8.270 nan 0.000 0.392 490 A N 1.046 123.645 122.820 -0.368 0.000 2.178 490 A HA 0.120 4.447 4.320 0.012 0.000 0.218 490 A C 0.835 178.148 177.584 -0.451 0.000 1.157 490 A CA 1.084 52.927 52.037 -0.325 0.000 0.689 490 A CB -0.125 18.756 19.000 -0.198 0.000 0.787 490 A HN 0.155 nan 8.150 nan 0.000 0.465 491 V N -0.641 118.928 119.914 -0.575 0.000 2.435 491 V HA 0.734 4.861 4.120 0.012 0.000 0.290 491 V C 0.013 175.829 176.094 -0.464 0.000 1.030 491 V CA -0.068 61.861 62.300 -0.618 0.000 0.881 491 V CB 1.170 32.496 31.823 -0.828 0.000 0.983 491 V HN 0.643 nan 8.190 nan 0.000 0.445 492 A N 0.000 122.552 122.820 -0.447 0.000 2.254 492 A HA 0.000 4.327 4.320 0.012 0.000 0.244 492 A CA 0.000 51.841 52.037 -0.327 0.000 0.836 492 A CB 0.000 18.827 19.000 -0.288 0.000 0.831 492 A HN 0.000 nan 8.150 nan 0.000 0.486