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 3bfj_1_F DATA FIRST_RESID 4 DATA SEQUENCE RMFDYLVPNV NFFGPNAISV VGERCQLLGG KKALLVTDKG LRXXKDGAVD DATA SEQUENCE KTLHYLREAG IEVAIFDGVE PNPKDTNVRD GLAVFRREQC DIIVTVGGGS DATA SEQUENCE PHDCGKGIGI AATHEGDLYQ YAGIETLTNP LPPIVAVNTT AGTASEVTRH DATA SEQUENCE CVLTNTETKV KFVIVSWRNL PSVSINDPLL MIGKPAALTA ATGMDALTHA DATA SEQUENCE VEAYISKDAN PVTDAAAMQA IRLIARNLRQ AVALGSNLQA REYMAYASLL DATA SEQUENCE AGMAFNNANL GYVHAMAHQL GGLYDMPHGV ANAVLLPHVA RYNLIANPEK DATA SEQUENCE FADIAELMGE NITGLSTLDA AEKAIAAITR LSMDIGIPQH LRDLGVKETD DATA SEQUENCE FPYMAEMALK DGNAFSNPRK GNEQEIAAIF RQAF 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 175.993 176.300 -0.511 0.000 0.893 4 R CA 0.000 55.906 56.100 -0.323 0.000 0.921 4 R CB 0.000 30.201 30.300 -0.164 0.000 0.687 5 M N 1.530 120.744 119.600 -0.643 0.000 2.465 5 M HA 0.603 5.083 4.480 0.000 0.000 0.316 5 M C -1.722 174.143 176.300 -0.726 0.000 1.121 5 M CA -0.803 54.176 55.300 -0.536 0.000 0.934 5 M CB 2.103 34.560 32.600 -0.239 0.000 1.692 5 M HN 0.029 nan 8.290 nan 0.000 0.444 6 F N 1.170 121.122 119.950 0.004 0.000 2.563 6 F HA 0.464 4.991 4.527 0.000 0.000 0.316 6 F C -0.235 175.581 175.800 0.026 0.000 1.076 6 F CA -0.833 57.179 58.000 0.020 0.000 0.921 6 F CB 1.471 40.491 39.000 0.033 0.000 1.209 6 F HN 0.510 nan 8.300 nan 0.000 0.462 7 D N -0.162 120.373 120.400 0.225 0.000 2.272 7 D HA 0.377 5.018 4.640 0.000 0.000 0.247 7 D C -1.676 174.752 176.300 0.214 0.000 0.990 7 D CA -0.617 53.474 54.000 0.152 0.000 0.931 7 D CB 1.699 42.536 40.800 0.063 0.000 1.195 7 D HN 0.514 nan 8.370 nan 0.000 0.477 8 Y N 0.515 120.826 120.300 0.019 0.000 2.359 8 Y HA 0.334 4.884 4.550 0.000 0.000 0.336 8 Y C -1.642 174.250 175.900 -0.012 0.000 1.098 8 Y CA -0.787 57.313 58.100 -0.001 0.000 1.272 8 Y CB 0.743 39.200 38.460 -0.005 0.000 1.112 8 Y HN 0.390 nan 8.280 nan 0.000 0.481 9 L N 6.517 127.581 121.223 -0.265 0.000 2.325 9 L HA 0.890 5.231 4.340 0.000 0.000 0.278 9 L C -0.842 175.844 176.870 -0.307 0.000 1.023 9 L CA -1.351 53.380 54.840 -0.182 0.000 0.811 9 L CB 1.683 43.683 42.059 -0.099 0.000 1.249 9 L HN 0.404 nan 8.230 nan 0.000 0.431 10 V N 3.186 123.008 119.914 -0.154 0.000 3.098 10 V HA 0.420 4.540 4.120 0.000 0.000 0.294 10 V C -2.467 173.613 176.094 -0.023 0.000 1.351 10 V CA -1.336 60.887 62.300 -0.129 0.000 0.999 10 V CB 3.114 34.862 31.823 -0.124 0.000 1.104 10 V HN 0.577 nan 8.190 nan 0.000 0.438 11 P HA 0.200 nan 4.420 nan 0.000 0.266 11 P C 0.454 177.783 177.300 0.048 0.000 1.195 11 P CA 0.327 63.448 63.100 0.035 0.000 0.768 11 P CB 0.477 32.205 31.700 0.047 0.000 0.838 12 N N 1.967 120.703 118.700 0.060 0.000 2.037 12 N HA -0.119 4.622 4.740 0.000 0.000 0.196 12 N C -0.087 175.448 175.510 0.042 0.000 1.034 12 N CA 1.366 54.450 53.050 0.057 0.000 0.861 12 N CB -0.131 38.395 38.487 0.066 0.000 1.039 12 N HN 0.168 nan 8.380 nan 0.000 0.427 13 V N 0.855 120.801 119.914 0.053 0.000 2.531 13 V HA 0.416 4.537 4.120 0.000 0.000 0.301 13 V C -1.122 175.006 176.094 0.056 0.000 1.034 13 V CA -0.868 61.451 62.300 0.031 0.000 0.865 13 V CB 1.593 33.467 31.823 0.085 0.000 0.995 13 V HN 0.194 nan 8.190 nan 0.000 0.424 14 N N 3.782 122.462 118.700 -0.033 0.000 2.238 14 N HA 0.765 5.505 4.740 0.000 0.000 0.302 14 N C -1.394 174.025 175.510 -0.152 0.000 1.072 14 N CA -0.427 52.657 53.050 0.056 0.000 0.792 14 N CB 2.094 40.673 38.487 0.153 0.000 1.425 14 N HN 0.466 nan 8.380 nan 0.000 0.478 15 F N 1.630 121.628 119.950 0.079 0.000 2.532 15 F HA 0.672 5.199 4.527 0.000 0.000 0.321 15 F C -0.656 175.215 175.800 0.119 0.000 1.089 15 F CA -0.750 57.224 58.000 -0.042 0.000 0.926 15 F CB 1.162 40.135 39.000 -0.045 0.000 1.168 15 F HN 0.421 nan 8.300 nan 0.000 0.459 16 F N -0.138 119.961 119.950 0.248 0.000 2.693 16 F HA 0.910 5.437 4.527 0.000 0.000 0.309 16 F C -0.302 175.656 175.800 0.262 0.000 1.129 16 F CA -1.399 56.748 58.000 0.246 0.000 0.948 16 F CB 1.493 40.667 39.000 0.290 0.000 1.315 16 F HN 0.862 nan 8.300 nan 0.000 0.447 17 G N 0.700 109.799 108.800 0.497 0.000 2.570 17 G HA2 0.201 4.161 3.960 0.000 0.000 0.686 17 G HA3 0.201 4.161 3.960 0.000 0.000 0.686 17 G C -3.459 171.536 174.900 0.158 0.000 1.257 17 G CA -1.046 44.264 45.100 0.349 0.000 0.846 17 G HN 0.598 nan 8.290 nan 0.000 0.627 18 P HA 0.099 nan 4.420 nan 0.000 0.261 18 P C 0.683 178.009 177.300 0.044 0.000 1.173 18 P CA 1.029 64.159 63.100 0.051 0.000 0.760 18 P CB 0.291 32.013 31.700 0.037 0.000 0.783 19 N N 1.758 120.476 118.700 0.031 0.000 2.741 19 N HA -0.244 4.496 4.740 0.000 0.000 0.251 19 N C 0.808 176.289 175.510 -0.048 0.000 1.112 19 N CA 1.082 54.136 53.050 0.007 0.000 0.750 19 N CB -1.491 37.005 38.487 0.016 0.000 1.119 19 N HN 0.469 nan 8.380 nan 0.000 0.561 20 A N -0.543 122.271 122.820 -0.010 0.000 2.209 20 A HA 0.051 4.371 4.320 0.000 0.000 0.212 20 A C 2.072 179.576 177.584 -0.133 0.000 1.158 20 A CA 1.012 53.031 52.037 -0.030 0.000 0.742 20 A CB -0.246 18.815 19.000 0.101 0.000 0.790 20 A HN 0.440 nan 8.150 nan 0.000 0.472 21 I N 0.684 121.180 120.570 -0.123 0.000 2.614 21 I HA -0.185 3.985 4.170 0.000 0.000 0.258 21 I C 2.475 178.319 176.117 -0.455 0.000 1.189 21 I CA 1.681 62.889 61.300 -0.154 0.000 1.462 21 I CB -0.176 37.825 38.000 0.002 0.000 1.092 21 I HN 0.404 nan 8.210 nan 0.000 0.442 22 S N -0.264 115.003 115.700 -0.722 0.000 2.469 22 S HA -0.119 4.351 4.470 0.000 0.000 0.238 22 S C 1.779 175.917 174.600 -0.771 0.000 0.998 22 S CA 1.077 58.467 58.200 -1.349 0.000 0.957 22 S CB -1.239 61.474 63.200 -0.811 0.000 0.764 22 S HN 0.432 nan 8.310 nan 0.000 0.514 23 V N -0.059 119.527 119.914 -0.546 0.000 3.608 23 V HA 0.168 4.288 4.120 0.000 0.000 0.269 23 V C 2.167 178.054 176.094 -0.344 0.000 1.245 23 V CA 0.389 62.398 62.300 -0.485 0.000 1.138 23 V CB -0.952 30.369 31.823 -0.837 0.000 0.841 23 V HN 0.424 nan 8.190 nan 0.000 0.451 24 V N 0.720 120.482 119.914 -0.253 0.000 2.250 24 V HA -0.171 3.949 4.120 0.000 0.000 0.253 24 V C 2.566 178.622 176.094 -0.064 0.000 1.065 24 V CA 2.766 64.998 62.300 -0.114 0.000 1.039 24 V CB -2.067 29.742 31.823 -0.024 0.000 0.647 24 V HN 0.499 nan 8.190 nan 0.000 0.446 25 G N -0.460 108.320 108.800 -0.034 0.000 2.404 25 G HA2 -0.258 3.702 3.960 0.000 0.000 0.215 25 G HA3 -0.258 3.702 3.960 0.000 0.000 0.215 25 G C 1.529 176.410 174.900 -0.031 0.000 1.174 25 G CA 0.803 45.897 45.100 -0.010 0.000 0.780 25 G HN 0.646 nan 8.290 nan 0.000 0.537 26 E N -0.064 120.100 120.200 -0.060 0.000 2.160 26 E HA -0.118 4.232 4.350 0.000 0.000 0.195 26 E C 2.093 178.662 176.600 -0.052 0.000 0.991 26 E CA 0.583 56.947 56.400 -0.059 0.000 0.810 26 E CB 0.063 29.710 29.700 -0.089 0.000 0.742 26 E HN 0.099 nan 8.360 nan 0.000 0.466 27 R N -0.675 119.778 120.500 -0.077 0.000 2.356 27 R HA 0.116 4.456 4.340 0.000 0.000 0.234 27 R C 0.867 177.165 176.300 -0.003 0.000 0.929 27 R CA 0.122 56.199 56.100 -0.038 0.000 1.084 27 R CB -0.220 30.035 30.300 -0.074 0.000 1.105 27 R HN 0.318 nan 8.270 nan 0.000 0.515 28 C N -1.067 118.229 119.300 -0.006 0.000 2.800 28 C HA 0.155 4.615 4.460 0.000 0.000 0.379 28 C C 2.254 177.249 174.990 0.008 0.000 1.304 28 C CA -0.176 58.847 59.018 0.008 0.000 1.960 28 C CB 0.241 27.986 27.740 0.008 0.000 2.599 28 C HN 0.449 nan 8.230 nan 0.000 0.578 29 Q N 0.991 120.792 119.800 0.001 0.000 2.119 29 Q HA -0.074 4.266 4.340 0.000 0.000 0.201 29 Q C 1.925 177.930 176.000 0.009 0.000 0.972 29 Q CA 1.295 57.099 55.803 0.002 0.000 0.847 29 Q CB -0.125 28.612 28.738 -0.002 0.000 0.903 29 Q HN 0.650 nan 8.270 nan 0.000 0.433 30 L N -0.016 121.215 121.223 0.013 0.000 2.179 30 L HA -0.116 4.224 4.340 0.000 0.000 0.208 30 L C 2.034 178.920 176.870 0.026 0.000 1.096 30 L CA 0.665 55.518 54.840 0.022 0.000 0.779 30 L CB -0.125 41.953 42.059 0.032 0.000 0.922 30 L HN 0.210 nan 8.230 nan 0.000 0.443 31 L N -0.294 120.945 121.223 0.028 0.000 2.395 31 L HA 0.092 4.432 4.340 0.000 0.000 0.218 31 L C 1.152 178.036 176.870 0.024 0.000 1.130 31 L CA 0.529 55.387 54.840 0.030 0.000 0.826 31 L CB -0.493 41.587 42.059 0.035 0.000 0.941 31 L HN 0.480 nan 8.230 nan 0.000 0.451 32 G N 0.628 109.438 108.800 0.018 0.000 2.291 32 G HA2 -0.180 3.780 3.960 0.000 0.000 0.271 32 G HA3 -0.180 3.780 3.960 0.000 0.000 0.271 32 G C 0.268 175.175 174.900 0.011 0.000 1.099 32 G CA -0.058 45.049 45.100 0.012 0.000 0.919 32 G HN 0.488 nan 8.290 nan 0.000 0.496 33 G N -0.220 108.586 108.800 0.011 0.000 2.415 33 G HA2 0.581 4.541 3.960 0.000 0.000 0.317 33 G HA3 0.581 4.541 3.960 0.000 0.000 0.317 33 G C 0.765 175.663 174.900 -0.003 0.000 1.152 33 G CA -0.398 44.708 45.100 0.010 0.000 0.956 33 G HN 0.160 nan 8.290 nan 0.000 0.458 34 K N 1.235 121.626 120.400 -0.016 0.000 2.137 34 K HA 0.069 4.389 4.320 0.000 0.000 0.202 34 K C 0.794 177.376 176.600 -0.030 0.000 1.052 34 K CA 0.761 57.034 56.287 -0.023 0.000 0.961 34 K CB 0.286 32.768 32.500 -0.030 0.000 0.741 34 K HN 0.474 nan 8.250 nan 0.000 0.452 35 K N 0.082 120.456 120.400 -0.044 0.000 2.443 35 K HA 0.454 4.774 4.320 0.000 0.000 0.252 35 K C -1.706 174.869 176.600 -0.041 0.000 0.933 35 K CA -0.379 55.877 56.287 -0.052 0.000 0.792 35 K CB 2.079 34.528 32.500 -0.085 0.000 1.185 35 K HN -0.013 nan 8.250 nan 0.000 0.425 36 A N 3.520 126.333 122.820 -0.011 0.000 2.324 36 A HA 0.606 4.926 4.320 0.000 0.000 0.330 36 A C -1.468 176.141 177.584 0.042 0.000 1.165 36 A CA -0.725 51.328 52.037 0.026 0.000 0.813 36 A CB 0.909 19.929 19.000 0.034 0.000 1.197 36 A HN 0.635 nan 8.150 nan 0.000 0.484 37 L N 2.749 124.032 121.223 0.098 0.000 2.296 37 L HA 0.494 4.834 4.340 0.000 0.000 0.286 37 L C -0.986 175.951 176.870 0.111 0.000 1.023 37 L CA -0.502 54.414 54.840 0.126 0.000 0.812 37 L CB 1.306 43.507 42.059 0.237 0.000 1.223 37 L HN 0.591 nan 8.230 nan 0.000 0.421 38 L N 7.218 128.508 121.223 0.112 0.000 2.264 38 L HA 0.424 4.764 4.340 0.000 0.000 0.287 38 L C -0.893 176.068 176.870 0.152 0.000 1.039 38 L CA -0.272 54.629 54.840 0.102 0.000 0.829 38 L CB 1.356 43.464 42.059 0.082 0.000 1.211 38 L HN 0.395 nan 8.230 nan 0.000 0.427 39 V N 5.039 125.028 119.914 0.125 0.000 2.333 39 V HA 0.556 4.676 4.120 0.000 0.000 0.274 39 V C 0.393 176.537 176.094 0.084 0.000 1.028 39 V CA -0.160 62.251 62.300 0.185 0.000 0.851 39 V CB 1.324 33.228 31.823 0.135 0.000 1.000 39 V HN 0.896 nan 8.190 nan 0.000 0.456 40 T N 2.656 117.250 114.554 0.066 0.000 2.762 40 T HA 0.316 4.666 4.350 0.000 0.000 0.301 40 T C -1.145 173.532 174.700 -0.038 0.000 1.299 40 T CA -0.553 61.550 62.100 0.006 0.000 1.005 40 T CB 2.007 70.879 68.868 0.007 0.000 1.377 40 T HN 0.629 nan 8.240 nan 0.000 0.504 41 D N 0.886 121.272 120.400 -0.023 0.000 2.377 41 D HA 0.316 4.956 4.640 0.000 0.000 0.245 41 D C 1.000 177.270 176.300 -0.050 0.000 1.196 41 D CA -0.380 53.599 54.000 -0.035 0.000 0.962 41 D CB 1.121 41.919 40.800 -0.004 0.000 1.127 41 D HN 0.372 nan 8.370 nan 0.000 0.471 42 K N 0.567 120.936 120.400 -0.053 0.000 2.044 42 K HA -0.032 4.288 4.320 0.000 0.000 0.204 42 K C 1.868 178.453 176.600 -0.025 0.000 1.049 42 K CA 0.678 56.936 56.287 -0.049 0.000 0.945 42 K CB -0.559 31.911 32.500 -0.049 0.000 0.724 42 K HN 0.510 nan 8.250 nan 0.000 0.440 43 G N 1.894 110.685 108.800 -0.014 0.000 2.446 43 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 43 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 43 G C 1.674 176.574 174.900 0.001 0.000 1.168 43 G CA 0.686 45.784 45.100 -0.003 0.000 0.771 43 G HN 0.129 nan 8.290 nan 0.000 0.551 44 L N 0.058 121.283 121.223 0.004 0.000 2.093 44 L HA 0.093 4.433 4.340 0.000 0.000 0.208 44 L C 2.022 178.896 176.870 0.006 0.000 1.085 44 L CA 0.408 55.255 54.840 0.010 0.000 0.755 44 L CB -0.307 41.764 42.059 0.018 0.000 0.904 44 L HN 0.150 nan 8.230 nan 0.000 0.435 49 D N -2.696 117.703 120.400 -0.000 0.000 2.430 49 D HA 0.086 4.726 4.640 0.000 0.000 0.101 49 D C 1.117 177.414 176.300 -0.005 0.000 1.480 49 D CA 0.638 54.636 54.000 -0.002 0.000 1.375 49 D CB 0.219 41.020 40.800 0.001 0.000 2.356 49 D HN 0.089 nan 8.370 nan 0.000 0.215 50 G N 0.419 109.221 108.800 0.003 0.000 2.327 50 G HA2 0.349 4.309 3.960 0.000 0.000 0.193 50 G HA3 0.349 4.309 3.960 0.000 0.000 0.193 50 G C 1.379 176.292 174.900 0.022 0.000 1.535 50 G CA 1.022 46.124 45.100 0.004 0.000 0.598 50 G HN 0.522 nan 8.290 nan 0.000 1.134 51 A N 1.063 123.900 122.820 0.028 0.000 1.892 51 A HA 0.032 4.352 4.320 0.000 0.000 0.218 51 A C 2.581 180.194 177.584 0.048 0.000 1.188 51 A CA 3.308 55.369 52.037 0.041 0.000 0.631 51 A CB -0.844 18.179 19.000 0.038 0.000 0.822 51 A HN 1.137 nan 8.150 nan 0.000 0.447 52 V N -3.297 116.640 119.914 0.038 0.000 3.174 52 V HA 0.007 4.127 4.120 0.000 0.000 0.254 52 V C 1.506 177.626 176.094 0.043 0.000 1.120 52 V CA 1.621 63.945 62.300 0.040 0.000 1.114 52 V CB -0.510 31.330 31.823 0.029 0.000 0.756 52 V HN 0.306 nan 8.190 nan 0.000 0.467 53 D N 1.066 121.484 120.400 0.031 0.000 2.144 53 D HA -0.086 4.554 4.640 0.000 0.000 0.200 53 D C 2.134 178.456 176.300 0.038 0.000 0.978 53 D CA 1.135 55.148 54.000 0.022 0.000 0.833 53 D CB -0.045 40.752 40.800 -0.006 0.000 0.961 53 D HN 0.369 nan 8.370 nan 0.000 0.470 54 K N 0.068 120.505 120.400 0.061 0.000 2.057 54 K HA -0.066 4.254 4.320 0.000 0.000 0.206 54 K C 2.127 178.856 176.600 0.215 0.000 1.050 54 K CA 0.918 57.278 56.287 0.121 0.000 0.935 54 K CB -0.879 31.720 32.500 0.166 0.000 0.715 54 K HN 0.170 nan 8.250 nan 0.000 0.439 55 T N 0.688 115.341 114.554 0.166 0.000 3.035 55 T HA -0.058 4.292 4.350 0.000 0.000 0.268 55 T C 1.600 176.373 174.700 0.122 0.000 1.109 55 T CA 0.470 62.665 62.100 0.158 0.000 1.119 55 T CB 0.068 68.997 68.868 0.102 0.000 0.900 55 T HN -0.103 nan 8.240 nan 0.000 0.503 56 L N 0.408 121.689 121.223 0.096 0.000 2.341 56 L HA 0.244 4.584 4.340 0.000 0.000 0.214 56 L C 2.107 179.011 176.870 0.056 0.000 1.115 56 L CA 1.287 56.166 54.840 0.065 0.000 0.820 56 L CB -1.023 41.066 42.059 0.050 0.000 0.944 56 L HN 0.462 nan 8.230 nan 0.000 0.452 57 H N -1.403 117.630 119.070 -0.061 0.000 2.294 57 H HA -0.126 4.430 4.556 0.000 0.000 0.306 57 H C 1.893 177.107 175.328 -0.190 0.000 1.065 57 H CA 1.895 57.833 56.048 -0.184 0.000 1.343 57 H CB -0.165 29.390 29.762 -0.345 0.000 1.396 57 H HN 0.282 nan 8.280 nan 0.000 0.506 58 Y N -0.924 119.352 120.300 -0.041 0.000 2.509 58 Y HA -0.058 4.492 4.550 0.000 0.000 0.293 58 Y C 2.089 177.932 175.900 -0.094 0.000 1.133 58 Y CA 0.082 58.120 58.100 -0.103 0.000 1.283 58 Y CB 0.088 38.532 38.460 -0.027 0.000 1.001 58 Y HN 0.234 nan 8.280 nan 0.000 0.555 59 L N 0.207 121.469 121.223 0.064 0.000 2.068 59 L HA -0.087 4.253 4.340 0.000 0.000 0.204 59 L C 2.092 178.952 176.870 -0.018 0.000 1.076 59 L CA 1.654 56.510 54.840 0.027 0.000 0.753 59 L CB -0.494 41.586 42.059 0.035 0.000 0.910 59 L HN 0.044 nan 8.230 nan 0.000 0.439 60 R N -0.894 119.574 120.500 -0.052 0.000 2.193 60 R HA -0.102 4.238 4.340 0.000 0.000 0.213 60 R C 1.973 178.213 176.300 -0.101 0.000 1.055 60 R CA 0.744 56.803 56.100 -0.069 0.000 0.995 60 R CB -0.144 30.115 30.300 -0.068 0.000 0.893 60 R HN 0.427 nan 8.270 nan 0.000 0.459 61 E N 0.664 120.772 120.200 -0.155 0.000 2.268 61 E HA -0.100 4.250 4.350 0.000 0.000 0.195 61 E C 0.759 177.319 176.600 -0.066 0.000 0.995 61 E CA 0.932 57.238 56.400 -0.156 0.000 0.836 61 E CB 0.183 29.741 29.700 -0.237 0.000 0.763 61 E HN 0.337 nan 8.360 nan 0.000 0.491 62 A N -0.456 122.341 122.820 -0.038 0.000 2.535 62 A HA 0.426 4.746 4.320 0.000 0.000 0.273 62 A C 1.207 178.780 177.584 -0.020 0.000 1.267 62 A CA 0.463 52.488 52.037 -0.019 0.000 0.940 62 A CB 0.153 19.149 19.000 -0.006 0.000 1.101 62 A HN 0.318 nan 8.150 nan 0.000 0.521 63 G N -0.523 108.261 108.800 -0.027 0.000 2.148 63 G HA2 -0.234 3.726 3.960 0.000 0.000 0.254 63 G HA3 -0.234 3.726 3.960 0.000 0.000 0.254 63 G C -0.025 174.864 174.900 -0.019 0.000 0.981 63 G CA 0.456 45.542 45.100 -0.023 0.000 0.670 63 G HN 0.438 nan 8.290 nan 0.000 0.528 64 I N 1.522 122.082 120.570 -0.016 0.000 2.395 64 I HA 0.367 4.537 4.170 0.000 0.000 0.289 64 I C 0.722 176.831 176.117 -0.012 0.000 1.023 64 I CA -0.363 60.930 61.300 -0.011 0.000 1.350 64 I CB 1.046 39.044 38.000 -0.003 0.000 1.409 64 I HN 0.193 nan 8.210 nan 0.000 0.507 65 E N 4.331 124.522 120.200 -0.015 0.000 2.318 65 E HA 0.603 4.953 4.350 0.000 0.000 0.265 65 E C -0.998 175.598 176.600 -0.007 0.000 1.069 65 E CA -0.657 55.735 56.400 -0.014 0.000 0.893 65 E CB 2.228 31.915 29.700 -0.021 0.000 1.076 65 E HN 0.331 nan 8.360 nan 0.000 0.414 66 V N 0.164 120.078 119.914 -0.000 0.000 3.049 66 V HA 0.712 4.832 4.120 0.000 0.000 0.309 66 V C -1.768 174.337 176.094 0.018 0.000 1.148 66 V CA -0.494 61.814 62.300 0.013 0.000 0.990 66 V CB 2.041 33.879 31.823 0.025 0.000 1.039 66 V HN 0.752 nan 8.190 nan 0.000 0.430 67 A N 5.581 128.421 122.820 0.033 0.000 2.357 67 A HA 0.806 5.127 4.320 0.000 0.000 0.295 67 A C -0.855 176.782 177.584 0.089 0.000 1.121 67 A CA -0.556 51.511 52.037 0.050 0.000 0.742 67 A CB 0.886 19.909 19.000 0.038 0.000 1.181 67 A HN 1.152 nan 8.150 nan 0.000 0.454 68 I N 0.024 120.648 120.570 0.090 0.000 2.529 68 I HA 0.566 4.736 4.170 0.000 0.000 0.284 68 I C -0.422 175.808 176.117 0.189 0.000 1.082 68 I CA -0.224 61.143 61.300 0.111 0.000 1.406 68 I CB 0.040 38.078 38.000 0.063 0.000 1.405 68 I HN 0.439 nan 8.210 nan 0.000 0.548 69 F N 6.257 126.221 119.950 0.024 0.000 2.610 69 F HA 0.435 4.962 4.527 0.000 0.000 0.355 69 F C -0.280 175.531 175.800 0.018 0.000 1.140 69 F CA -1.071 56.944 58.000 0.024 0.000 1.037 69 F CB 0.953 39.973 39.000 0.033 0.000 1.287 69 F HN 0.678 nan 8.300 nan 0.000 0.457 70 D N 1.776 121.920 120.400 -0.427 0.000 2.368 70 D HA 0.182 4.822 4.640 0.000 0.000 0.218 70 D C 1.367 177.368 176.300 -0.498 0.000 1.112 70 D CA 0.022 53.811 54.000 -0.352 0.000 0.834 70 D CB 0.263 40.964 40.800 -0.166 0.000 0.953 70 D HN 0.572 nan 8.370 nan 0.000 0.505 71 G N 0.378 108.560 108.800 -1.031 0.000 3.562 71 G HA2 0.305 4.265 3.960 0.000 0.000 0.279 71 G HA3 0.305 4.265 3.960 0.000 0.000 0.279 71 G C -0.117 174.525 174.900 -0.430 0.000 1.314 71 G CA -0.401 44.272 45.100 -0.713 0.000 1.189 71 G HN 0.168 nan 8.290 nan 0.000 0.562 72 V N 0.887 120.632 119.914 -0.282 0.000 2.364 72 V HA 0.219 4.339 4.120 0.000 0.000 0.272 72 V C 0.227 176.300 176.094 -0.035 0.000 1.036 72 V CA -0.812 61.455 62.300 -0.055 0.000 0.880 72 V CB 1.256 33.084 31.823 0.008 0.000 0.991 72 V HN 0.390 nan 8.190 nan 0.000 0.460 73 E N 6.529 126.729 120.200 -0.001 0.000 2.349 73 E HA 0.267 4.617 4.350 0.000 0.000 0.265 73 E C -2.331 174.277 176.600 0.014 0.000 1.064 73 E CA -1.828 54.574 56.400 0.003 0.000 0.886 73 E CB 0.962 30.670 29.700 0.013 0.000 1.036 73 E HN 0.455 nan 8.360 nan 0.000 0.413 74 P HA -0.059 nan 4.420 nan 0.000 0.266 74 P C -1.144 176.171 177.300 0.025 0.000 1.215 74 P CA 0.322 63.437 63.100 0.025 0.000 0.763 74 P CB -0.078 31.639 31.700 0.028 0.000 0.806 75 N N 1.143 119.856 118.700 0.022 0.000 2.469 75 N HA -0.111 4.629 4.740 0.000 0.000 0.283 75 N C -2.606 172.907 175.510 0.005 0.000 1.326 75 N CA -0.425 52.630 53.050 0.009 0.000 0.646 75 N CB -1.391 37.105 38.487 0.014 0.000 0.894 75 N HN 0.357 nan 8.380 nan 0.000 0.533 76 P HA 0.025 nan 4.420 nan 0.000 0.267 76 P C -0.204 177.098 177.300 0.003 0.000 1.205 76 P CA 0.270 63.378 63.100 0.013 0.000 0.765 76 P CB 0.688 32.396 31.700 0.013 0.000 0.828 77 K N 2.639 123.059 120.400 0.035 0.000 2.109 77 K HA 0.139 4.459 4.320 0.000 0.000 0.243 77 K C 1.015 177.658 176.600 0.071 0.000 1.006 77 K CA -0.363 55.952 56.287 0.047 0.000 0.917 77 K CB 0.562 33.096 32.500 0.056 0.000 1.081 77 K HN 0.430 nan 8.250 nan 0.000 0.468 78 D N -0.482 119.981 120.400 0.106 0.000 2.194 78 D HA -0.136 4.504 4.640 0.000 0.000 0.204 78 D C 1.283 177.652 176.300 0.115 0.000 0.964 78 D CA 1.314 55.404 54.000 0.151 0.000 0.846 78 D CB -0.640 40.300 40.800 0.234 0.000 0.962 78 D HN 0.615 nan 8.370 nan 0.000 0.490 79 T N -1.897 112.714 114.554 0.096 0.000 2.995 79 T HA -0.073 4.277 4.350 0.000 0.000 0.269 79 T C 1.643 176.412 174.700 0.115 0.000 1.091 79 T CA 0.919 63.072 62.100 0.088 0.000 1.128 79 T CB -0.721 68.190 68.868 0.073 0.000 0.891 79 T HN 0.225 nan 8.240 nan 0.000 0.492 80 N N 0.953 119.735 118.700 0.136 0.000 2.188 80 N HA -0.049 4.691 4.740 0.000 0.000 0.184 80 N C 1.726 177.340 175.510 0.173 0.000 1.018 80 N CA 1.039 54.223 53.050 0.224 0.000 0.858 80 N CB -0.246 38.363 38.487 0.203 0.000 0.989 80 N HN 0.219 nan 8.380 nan 0.000 0.426 81 V N 1.083 121.050 119.914 0.089 0.000 2.427 81 V HA -0.172 3.948 4.120 0.000 0.000 0.248 81 V C 2.177 178.251 176.094 -0.032 0.000 1.051 81 V CA 1.504 63.812 62.300 0.013 0.000 1.048 81 V CB -0.421 31.429 31.823 0.045 0.000 0.666 81 V HN 0.200 nan 8.190 nan 0.000 0.456 82 R N -0.087 120.423 120.500 0.017 0.000 2.115 82 R HA -0.099 4.241 4.340 0.000 0.000 0.226 82 R C 2.051 178.342 176.300 -0.015 0.000 1.100 82 R CA 1.310 57.415 56.100 0.008 0.000 0.980 82 R CB -0.251 30.071 30.300 0.038 0.000 0.875 82 R HN 0.534 nan 8.270 nan 0.000 0.445 83 D N -0.975 119.434 120.400 0.014 0.000 2.097 83 D HA -0.083 4.558 4.640 0.000 0.000 0.197 83 D C 1.771 177.919 176.300 -0.254 0.000 0.984 83 D CA 1.594 55.620 54.000 0.042 0.000 0.826 83 D CB -0.413 40.577 40.800 0.316 0.000 0.973 83 D HN 0.392 nan 8.370 nan 0.000 0.460 84 G N 0.662 109.014 108.800 -0.747 0.000 2.448 84 G HA2 -0.157 3.803 3.960 0.000 0.000 0.218 84 G HA3 -0.157 3.803 3.960 0.000 0.000 0.218 84 G C 1.622 176.260 174.900 -0.438 0.000 1.135 84 G CA 0.175 44.548 45.100 -1.211 0.000 0.784 84 G HN 0.186 nan 8.290 nan 0.000 0.543 85 L N 1.136 122.216 121.223 -0.238 0.000 2.072 85 L HA 0.273 4.613 4.340 0.000 0.000 0.205 85 L C 3.031 179.910 176.870 0.015 0.000 1.079 85 L CA 1.879 56.672 54.840 -0.079 0.000 0.752 85 L CB -0.499 41.523 42.059 -0.062 0.000 0.906 85 L HN 0.190 nan 8.230 nan 0.000 0.436 86 A N -1.152 121.655 122.820 -0.021 0.000 1.978 86 A HA -0.146 4.174 4.320 0.000 0.000 0.220 86 A C 2.178 179.773 177.584 0.017 0.000 1.170 86 A CA 1.983 54.026 52.037 0.011 0.000 0.636 86 A CB -0.971 18.037 19.000 0.012 0.000 0.810 86 A HN 0.319 nan 8.150 nan 0.000 0.448 87 V N -1.730 118.179 119.914 -0.008 0.000 2.453 87 V HA -0.160 3.960 4.120 0.000 0.000 0.247 87 V C 2.200 178.313 176.094 0.032 0.000 1.048 87 V CA 1.655 63.961 62.300 0.011 0.000 1.049 87 V CB -0.971 30.857 31.823 0.008 0.000 0.672 87 V HN 0.602 nan 8.190 nan 0.000 0.457 88 F N 1.179 121.071 119.950 -0.096 0.000 2.216 88 F HA -0.137 4.390 4.527 0.000 0.000 0.300 88 F C 2.466 178.238 175.800 -0.046 0.000 1.085 88 F CA 1.641 59.597 58.000 -0.072 0.000 1.326 88 F CB -0.049 38.898 39.000 -0.087 0.000 1.027 88 F HN -0.006 nan 8.300 nan 0.000 0.497 89 R N -0.749 119.788 120.500 0.062 0.000 2.090 89 R HA 0.041 4.381 4.340 0.000 0.000 0.219 89 R C 2.386 178.657 176.300 -0.049 0.000 1.100 89 R CA 0.699 56.800 56.100 0.002 0.000 0.991 89 R CB -0.389 29.949 30.300 0.062 0.000 0.893 89 R HN 0.181 nan 8.270 nan 0.000 0.443 90 R N 1.179 121.663 120.500 -0.027 0.000 2.073 90 R HA -0.073 4.267 4.340 0.000 0.000 0.229 90 R C 1.184 177.454 176.300 -0.050 0.000 1.120 90 R CA 1.176 57.260 56.100 -0.027 0.000 0.967 90 R CB 0.232 30.529 30.300 -0.005 0.000 0.862 90 R HN 0.097 nan 8.270 nan 0.000 0.436 91 E N 0.802 120.960 120.200 -0.069 0.000 2.502 91 E HA -0.067 4.283 4.350 0.000 0.000 0.194 91 E C -0.238 176.277 176.600 -0.142 0.000 1.062 91 E CA 0.170 56.520 56.400 -0.084 0.000 0.867 91 E CB 0.265 29.925 29.700 -0.066 0.000 0.888 91 E HN 0.335 nan 8.360 nan 0.000 0.510 92 Q N -0.362 119.326 119.800 -0.186 0.000 2.451 92 Q HA -0.191 4.149 4.340 0.000 0.000 0.305 92 Q C -0.551 175.238 176.000 -0.353 0.000 1.345 92 Q CA 0.176 55.838 55.803 -0.236 0.000 0.854 92 Q CB -2.320 26.333 28.738 -0.141 0.000 1.162 92 Q HN 0.283 nan 8.270 nan 0.000 0.440 93 C N 0.082 119.015 119.300 -0.612 0.000 2.652 93 C HA 0.073 4.533 4.460 0.000 0.000 0.412 93 C C 1.760 176.291 174.990 -0.765 0.000 1.294 93 C CA -0.187 58.415 59.018 -0.693 0.000 2.127 93 C CB 0.721 28.015 27.740 -0.743 0.000 2.691 93 C HN 0.599 nan 8.230 nan 0.000 0.615 94 D N -0.301 119.921 120.400 -0.297 0.000 2.470 94 D HA 0.252 4.892 4.640 0.000 0.000 0.238 94 D C 0.098 176.461 176.300 0.104 0.000 1.054 94 D CA 0.378 54.326 54.000 -0.086 0.000 0.896 94 D CB 0.508 41.274 40.800 -0.057 0.000 1.118 94 D HN 0.621 nan 8.370 nan 0.000 0.497 95 I N 0.530 121.180 120.570 0.133 0.000 2.969 95 I HA 0.376 4.546 4.170 0.000 0.000 0.307 95 I C -1.466 174.779 176.117 0.213 0.000 1.149 95 I CA -0.932 60.465 61.300 0.162 0.000 1.008 95 I CB 2.755 40.802 38.000 0.077 0.000 1.232 95 I HN -0.277 nan 8.210 nan 0.000 0.435 96 I N 6.235 126.889 120.570 0.141 0.000 2.410 96 I HA 0.373 4.543 4.170 0.000 0.000 0.286 96 I C -1.047 175.101 176.117 0.052 0.000 1.009 96 I CA -0.773 60.586 61.300 0.098 0.000 1.111 96 I CB 1.778 39.790 38.000 0.020 0.000 1.262 96 I HN 0.140 nan 8.210 nan 0.000 0.443 97 V N 4.842 124.785 119.914 0.049 0.000 2.357 97 V HA 0.350 4.470 4.120 0.000 0.000 0.284 97 V C 0.293 176.385 176.094 -0.005 0.000 1.018 97 V CA -0.515 61.800 62.300 0.025 0.000 0.841 97 V CB 1.695 33.540 31.823 0.036 0.000 0.991 97 V HN 0.818 nan 8.190 nan 0.000 0.437 98 T N 2.546 117.058 114.554 -0.069 0.000 2.767 98 T HA 0.673 5.023 4.350 0.000 0.000 0.284 98 T C -0.708 173.858 174.700 -0.223 0.000 0.973 98 T CA -0.677 61.316 62.100 -0.178 0.000 0.996 98 T CB 1.579 70.239 68.868 -0.347 0.000 0.927 98 T HN 0.528 nan 8.240 nan 0.000 0.456 99 V N 3.671 123.503 119.914 -0.137 0.000 2.443 99 V HA 0.863 4.983 4.120 0.000 0.000 0.293 99 V C 0.110 176.194 176.094 -0.017 0.000 1.021 99 V CA 0.824 63.092 62.300 -0.054 0.000 0.848 99 V CB 0.688 32.519 31.823 0.013 0.000 0.998 99 V HN 1.562 nan 8.190 nan 0.000 0.424 100 G N 3.977 112.817 108.800 0.067 0.000 2.344 100 G HA2 0.475 4.435 3.960 0.000 0.000 0.282 100 G HA3 0.475 4.435 3.960 0.000 0.000 0.282 100 G C 0.156 175.204 174.900 0.247 0.000 1.281 100 G CA 0.141 45.316 45.100 0.126 0.000 0.877 100 G HN 1.212 nan 8.290 nan 0.000 0.494 101 G N -0.673 108.236 108.800 0.182 0.000 3.078 101 G HA2 0.450 4.410 3.960 0.000 0.000 0.163 101 G HA3 0.450 4.410 3.960 0.000 0.000 0.163 101 G C 1.519 176.535 174.900 0.193 0.000 1.894 101 G CA 1.246 46.439 45.100 0.154 0.000 0.951 101 G HN 1.656 nan 8.290 nan 0.000 0.446 102 G N -0.554 108.321 108.800 0.125 0.000 2.447 102 G HA2 0.023 3.983 3.960 0.000 0.000 0.211 102 G HA3 0.023 3.983 3.960 0.000 0.000 0.211 102 G C 2.112 177.099 174.900 0.144 0.000 1.184 102 G CA 1.383 46.544 45.100 0.102 0.000 0.813 102 G HN 0.455 nan 8.290 nan 0.000 0.540 103 S N 1.909 117.671 115.700 0.104 0.000 2.369 103 S HA -0.121 4.349 4.470 0.000 0.000 0.225 103 S C 0.099 174.755 174.600 0.093 0.000 1.043 103 S CA 1.978 60.224 58.200 0.078 0.000 1.074 103 S CB -0.948 62.284 63.200 0.054 0.000 0.962 103 S HN 0.291 nan 8.310 nan 0.000 0.433 104 P HA -0.041 nan 4.420 nan 0.000 0.220 104 P C 0.643 177.933 177.300 -0.016 0.000 1.148 104 P CA 1.152 64.271 63.100 0.032 0.000 0.803 104 P CB -0.052 31.635 31.700 -0.021 0.000 0.782 105 H N -0.871 118.225 119.070 0.043 0.000 2.326 105 H HA -0.087 4.469 4.556 0.000 0.000 0.301 105 H C 1.741 177.081 175.328 0.019 0.000 1.081 105 H CA 1.660 57.729 56.048 0.035 0.000 1.334 105 H CB -0.659 29.125 29.762 0.038 0.000 1.385 105 H HN 0.094 nan 8.280 nan 0.000 0.504 106 D N -0.298 120.182 120.400 0.134 0.000 2.097 106 D HA -0.177 4.463 4.640 0.000 0.000 0.195 106 D C 2.301 178.618 176.300 0.028 0.000 0.989 106 D CA 1.106 55.139 54.000 0.056 0.000 0.827 106 D CB -0.750 40.062 40.800 0.021 0.000 0.966 106 D HN 0.340 nan 8.370 nan 0.000 0.456 107 C N 0.986 120.311 119.300 0.041 0.000 2.422 107 C HA 0.005 4.465 4.460 0.000 0.000 0.279 107 C C 2.782 177.784 174.990 0.020 0.000 1.305 107 C CA 1.342 60.389 59.018 0.048 0.000 1.757 107 C CB -1.192 26.612 27.740 0.106 0.000 1.962 107 C HN 0.410 nan 8.230 nan 0.000 0.499 108 G N 0.054 108.860 108.800 0.010 0.000 2.394 108 G HA2 -0.126 3.834 3.960 0.000 0.000 0.215 108 G HA3 -0.126 3.834 3.960 0.000 0.000 0.215 108 G C 1.771 176.636 174.900 -0.058 0.000 1.165 108 G CA 0.600 45.682 45.100 -0.029 0.000 0.784 108 G HN 0.634 nan 8.290 nan 0.000 0.535 109 K N 0.250 120.632 120.400 -0.031 0.000 2.026 109 K HA -0.035 4.285 4.320 0.000 0.000 0.208 109 K C 2.738 179.296 176.600 -0.071 0.000 1.048 109 K CA 1.016 57.274 56.287 -0.048 0.000 0.929 109 K CB -0.488 31.999 32.500 -0.022 0.000 0.713 109 K HN 0.249 nan 8.250 nan 0.000 0.439 110 G N 1.530 110.304 108.800 -0.045 0.000 2.442 110 G HA2 -0.250 3.710 3.960 0.000 0.000 0.219 110 G HA3 -0.250 3.710 3.960 0.000 0.000 0.219 110 G C 1.511 176.371 174.900 -0.067 0.000 1.141 110 G CA 0.881 45.963 45.100 -0.030 0.000 0.763 110 G HN 0.160 nan 8.290 nan 0.000 0.554 111 I N 1.159 121.660 120.570 -0.115 0.000 2.252 111 I HA -0.069 4.102 4.170 0.000 0.000 0.245 111 I C 3.089 179.023 176.117 -0.306 0.000 1.102 111 I CA 0.947 62.122 61.300 -0.208 0.000 1.385 111 I CB -0.450 37.397 38.000 -0.255 0.000 1.064 111 I HN 0.238 nan 8.210 nan 0.000 0.414 112 G N 1.239 109.870 108.800 -0.282 0.000 2.440 112 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 112 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 112 G C 1.671 176.465 174.900 -0.177 0.000 1.154 112 G CA 0.779 45.707 45.100 -0.288 0.000 0.767 112 G HN 0.321 nan 8.290 nan 0.000 0.552 113 I N 1.388 121.889 120.570 -0.115 0.000 2.163 113 I HA -0.132 4.038 4.170 0.000 0.000 0.240 113 I C 3.257 179.388 176.117 0.023 0.000 1.081 113 I CA 1.098 62.369 61.300 -0.048 0.000 1.353 113 I CB -0.289 37.613 38.000 -0.164 0.000 1.054 113 I HN 0.212 nan 8.210 nan 0.000 0.407 114 A N 0.581 123.386 122.820 -0.026 0.000 2.070 114 A HA -0.092 4.228 4.320 0.000 0.000 0.220 114 A C 2.405 179.983 177.584 -0.011 0.000 1.159 114 A CA 1.738 53.783 52.037 0.014 0.000 0.656 114 A CB -0.688 18.315 19.000 0.006 0.000 0.800 114 A HN 0.466 nan 8.150 nan 0.000 0.453 115 A N -1.273 121.492 122.820 -0.092 0.000 2.072 115 A HA 0.124 4.444 4.320 0.000 0.000 0.216 115 A C 1.849 179.400 177.584 -0.054 0.000 1.156 115 A CA 1.737 53.720 52.037 -0.090 0.000 0.701 115 A CB -0.292 18.543 19.000 -0.275 0.000 0.816 115 A HN 0.434 nan 8.150 nan 0.000 0.458 116 T N -1.650 112.853 114.554 -0.085 0.000 3.040 116 T HA 0.284 4.635 4.350 0.000 0.000 0.266 116 T C -0.106 174.337 174.700 -0.428 0.000 1.005 116 T CA -0.067 61.902 62.100 -0.218 0.000 0.906 116 T CB -0.071 68.628 68.868 -0.283 0.000 1.082 116 T HN 0.521 nan 8.240 nan 0.000 0.531 117 H N 0.856 119.855 119.070 -0.119 0.000 2.747 117 H HA 0.584 5.140 4.556 0.000 0.000 0.371 117 H C -0.484 174.873 175.328 0.050 0.000 1.161 117 H CA -1.036 54.938 56.048 -0.122 0.000 1.167 117 H CB 1.004 30.486 29.762 -0.467 0.000 1.732 117 H HN -0.040 nan 8.280 nan 0.000 0.544 118 E N 1.090 121.456 120.200 0.276 0.000 2.606 118 E HA 0.070 4.420 4.350 0.000 0.000 0.248 118 E C 0.262 177.008 176.600 0.243 0.000 1.005 118 E CA 0.188 56.723 56.400 0.224 0.000 0.946 118 E CB 0.012 29.832 29.700 0.201 0.000 0.928 118 E HN 0.791 nan 8.360 nan 0.000 0.494 119 G N 5.198 114.085 108.800 0.144 0.000 2.280 119 G HA2 0.015 3.975 3.960 0.000 0.000 0.273 119 G HA3 0.015 3.975 3.960 0.000 0.000 0.273 119 G C -0.176 174.786 174.900 0.103 0.000 0.778 119 G CA 0.649 45.819 45.100 0.116 0.000 1.067 119 G HN 0.658 nan 8.290 nan 0.000 0.325 120 D N 0.663 121.146 120.400 0.140 0.000 2.930 120 D HA 0.093 4.733 4.640 0.000 0.000 0.337 120 D C 0.759 177.140 176.300 0.134 0.000 1.392 120 D CA 0.103 54.148 54.000 0.075 0.000 0.760 120 D CB 0.264 41.040 40.800 -0.041 0.000 1.343 120 D HN 0.438 nan 8.370 nan 0.000 0.460 121 L N -1.465 119.796 121.223 0.063 0.000 2.681 121 L HA 0.437 4.777 4.340 0.000 0.000 0.163 121 L C 2.220 179.028 176.870 -0.104 0.000 1.188 121 L CA -0.480 54.427 54.840 0.112 0.000 0.944 121 L CB -0.488 41.668 42.059 0.162 0.000 1.835 121 L HN 0.461 nan 8.230 nan 0.000 0.510 122 Y N 1.105 121.125 120.300 -0.465 0.000 2.333 122 Y HA -0.184 4.366 4.550 0.000 0.000 0.290 122 Y C 2.871 178.485 175.900 -0.477 0.000 1.144 122 Y CA 1.854 59.502 58.100 -0.753 0.000 1.228 122 Y CB 0.181 38.340 38.460 -0.503 0.000 0.985 122 Y HN 0.398 nan 8.280 nan 0.000 0.542 123 Q N -0.576 119.018 119.800 -0.344 0.000 2.135 123 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 123 Q C 0.806 176.516 176.000 -0.483 0.000 0.981 123 Q CA 1.647 57.172 55.803 -0.463 0.000 0.856 123 Q CB -0.231 28.147 28.738 -0.600 0.000 0.902 123 Q HN 0.639 nan 8.270 nan 0.000 0.425 124 Y N -0.394 119.809 120.300 -0.162 0.000 2.471 124 Y HA 0.320 4.870 4.550 0.000 0.000 0.286 124 Y C 0.596 176.435 175.900 -0.102 0.000 1.188 124 Y CA -0.080 57.944 58.100 -0.126 0.000 1.286 124 Y CB -0.232 38.148 38.460 -0.134 0.000 1.072 124 Y HN 0.048 nan 8.280 nan 0.000 0.517 125 A N 0.486 123.260 122.820 -0.077 0.000 2.462 125 A HA 0.538 4.858 4.320 0.000 0.000 0.243 125 A C 1.104 178.674 177.584 -0.024 0.000 1.076 125 A CA 0.961 52.981 52.037 -0.027 0.000 0.773 125 A CB -0.513 18.352 19.000 -0.225 0.000 1.010 125 A HN 0.630 nan 8.150 nan 0.000 0.493 126 G N 0.539 109.362 108.800 0.039 0.000 2.306 126 G HA2 0.275 4.235 3.960 0.000 0.000 0.262 126 G HA3 0.275 4.235 3.960 0.000 0.000 0.262 126 G C -0.032 174.896 174.900 0.046 0.000 1.263 126 G CA -0.000 45.117 45.100 0.030 0.000 1.088 126 G HN 1.561 nan 8.290 nan 0.000 0.489 127 I N -0.881 119.710 120.570 0.034 0.000 4.139 127 I HA 0.636 4.806 4.170 0.000 0.000 0.146 127 I C 1.111 177.246 176.117 0.030 0.000 1.406 127 I CA 0.138 61.458 61.300 0.033 0.000 0.971 127 I CB -0.441 37.575 38.000 0.025 0.000 1.710 127 I HN 0.504 nan 8.210 nan 0.000 0.898 128 E N 0.522 120.745 120.200 0.038 0.000 1.795 128 E HA 0.075 4.425 4.350 0.000 0.000 0.261 128 E C 0.412 177.041 176.600 0.048 0.000 1.238 128 E CA 0.557 56.990 56.400 0.055 0.000 1.001 128 E CB -0.327 29.427 29.700 0.090 0.000 1.065 128 E HN 0.687 nan 8.360 nan 0.000 0.418 129 T N 0.750 115.320 114.554 0.026 0.000 2.990 129 T HA 0.159 4.509 4.350 0.000 0.000 0.249 129 T C 0.507 175.207 174.700 -0.001 0.000 1.039 129 T CA -0.439 61.689 62.100 0.048 0.000 1.036 129 T CB 0.216 69.141 68.868 0.094 0.000 0.994 129 T HN 0.115 nan 8.240 nan 0.000 0.489 130 L N 3.141 124.295 121.223 -0.115 0.000 2.416 130 L HA 0.387 4.727 4.340 0.000 0.000 0.272 130 L C 1.373 178.249 176.870 0.010 0.000 1.161 130 L CA 0.600 55.301 54.840 -0.232 0.000 0.845 130 L CB 1.014 42.863 42.059 -0.351 0.000 1.119 130 L HN 0.265 nan 8.230 nan 0.000 0.464 131 T N 0.515 115.184 114.554 0.191 0.000 3.038 131 T HA 0.217 4.567 4.350 0.000 0.000 0.244 131 T C 0.662 175.381 174.700 0.031 0.000 1.016 131 T CA -0.033 62.137 62.100 0.116 0.000 1.098 131 T CB 0.173 69.100 68.868 0.098 0.000 0.954 131 T HN 0.413 nan 8.240 nan 0.000 0.469 132 N N 2.493 121.158 118.700 -0.058 0.000 2.456 132 N HA 0.348 5.088 4.740 0.000 0.000 0.296 132 N C -2.957 172.427 175.510 -0.210 0.000 1.102 132 N CA -1.673 51.219 53.050 -0.263 0.000 0.924 132 N CB 1.524 39.681 38.487 -0.551 0.000 1.186 132 N HN 0.114 nan 8.380 nan 0.000 0.492 133 P HA 0.129 nan 4.420 nan 0.000 0.271 133 P C 0.024 177.233 177.300 -0.152 0.000 1.220 133 P CA 0.006 62.992 63.100 -0.190 0.000 0.768 133 P CB 0.798 32.425 31.700 -0.121 0.000 0.848 134 L N 4.875 126.011 121.223 -0.145 0.000 2.472 134 L HA 0.293 4.633 4.340 0.000 0.000 0.260 134 L C -1.487 175.336 176.870 -0.079 0.000 1.209 134 L CA -2.040 52.732 54.840 -0.113 0.000 0.817 134 L CB -0.561 41.426 42.059 -0.119 0.000 1.106 134 L HN 0.255 nan 8.230 nan 0.000 0.479 135 P HA 0.141 nan 4.420 nan 0.000 0.269 135 P C -2.553 174.748 177.300 0.002 0.000 1.209 135 P CA -1.155 61.951 63.100 0.011 0.000 0.776 135 P CB -0.378 31.372 31.700 0.083 0.000 0.876 136 P HA 0.090 nan 4.420 nan 0.000 0.264 136 P C -0.327 176.990 177.300 0.028 0.000 1.183 136 P CA 0.848 63.964 63.100 0.026 0.000 0.763 136 P CB 0.139 31.862 31.700 0.040 0.000 0.807 137 I N 2.923 123.505 120.570 0.019 0.000 2.466 137 I HA 0.172 4.342 4.170 0.000 0.000 0.279 137 I C -0.412 175.732 176.117 0.044 0.000 1.033 137 I CA -0.928 60.385 61.300 0.022 0.000 1.123 137 I CB 1.599 39.601 38.000 0.002 0.000 1.237 137 I HN -0.041 nan 8.210 nan 0.000 0.460 138 V N 5.451 125.394 119.914 0.048 0.000 2.432 138 V HA 0.434 4.554 4.120 0.000 0.000 0.271 138 V C 0.702 176.836 176.094 0.066 0.000 1.046 138 V CA -0.340 61.998 62.300 0.063 0.000 0.945 138 V CB 1.240 33.093 31.823 0.050 0.000 0.992 138 V HN 0.796 nan 8.190 nan 0.000 0.471 139 A N 5.377 128.266 122.820 0.115 0.000 2.322 139 A HA 0.603 4.924 4.320 0.000 0.000 0.327 139 A C -0.331 177.393 177.584 0.234 0.000 1.394 139 A CA -0.420 51.725 52.037 0.180 0.000 0.921 139 A CB 1.007 20.198 19.000 0.318 0.000 1.153 139 A HN 0.996 nan 8.150 nan 0.000 0.523 140 V N 4.768 124.781 119.914 0.165 0.000 2.368 140 V HA 0.290 4.410 4.120 0.000 0.000 0.266 140 V C 0.025 176.278 176.094 0.264 0.000 1.045 140 V CA -0.668 61.736 62.300 0.173 0.000 0.899 140 V CB 0.759 32.639 31.823 0.095 0.000 1.006 140 V HN 0.864 nan 8.190 nan 0.000 0.470 141 N N 4.125 122.986 118.700 0.269 0.000 2.473 141 N HA 0.317 5.058 4.740 0.000 0.000 0.291 141 N C 0.246 175.851 175.510 0.158 0.000 1.083 141 N CA -0.081 53.115 53.050 0.243 0.000 0.951 141 N CB 1.988 40.536 38.487 0.102 0.000 1.164 141 N HN 0.746 nan 8.380 nan 0.000 0.480 142 T N 0.565 115.209 114.554 0.149 0.000 3.043 142 T HA 0.143 4.493 4.350 0.000 0.000 0.272 142 T C -0.122 174.623 174.700 0.074 0.000 0.990 142 T CA 0.185 62.346 62.100 0.101 0.000 0.897 142 T CB 0.418 69.346 68.868 0.100 0.000 1.111 142 T HN 0.409 nan 8.240 nan 0.000 0.529 143 T N 2.152 116.749 114.554 0.072 0.000 2.881 143 T HA 0.607 4.957 4.350 0.000 0.000 0.290 143 T C -0.546 174.184 174.700 0.051 0.000 1.000 143 T CA -0.564 61.570 62.100 0.057 0.000 0.978 143 T CB 1.583 70.491 68.868 0.065 0.000 0.997 143 T HN 0.085 nan 8.240 nan 0.000 0.443 144 A N 2.249 125.095 122.820 0.043 0.000 3.078 144 A HA 0.629 4.949 4.320 0.000 0.000 0.279 144 A C 1.216 178.840 177.584 0.066 0.000 1.594 144 A CA 0.170 52.234 52.037 0.045 0.000 1.301 144 A CB -0.840 18.173 19.000 0.022 0.000 1.162 144 A HN 1.035 nan 8.150 nan 0.000 0.585 145 G N -0.609 108.248 108.800 0.095 0.000 3.083 145 G HA2 0.028 3.988 3.960 0.000 0.000 0.210 145 G HA3 0.028 3.988 3.960 0.000 0.000 0.210 145 G C 1.157 176.194 174.900 0.230 0.000 1.571 145 G CA 0.876 46.052 45.100 0.127 0.000 0.727 145 G HN 0.613 nan 8.290 nan 0.000 0.988 146 T N -1.053 113.613 114.554 0.187 0.000 2.983 146 T HA 0.438 4.788 4.350 0.000 0.000 0.250 146 T C 1.864 176.673 174.700 0.182 0.000 1.037 146 T CA 1.433 63.662 62.100 0.215 0.000 1.142 146 T CB 0.019 68.937 68.868 0.083 0.000 0.876 146 T HN 1.631 nan 8.240 nan 0.000 0.455 147 A N 0.949 123.823 122.820 0.089 0.000 2.832 147 A HA -0.226 4.094 4.320 0.000 0.000 0.280 147 A C 1.657 179.224 177.584 -0.029 0.000 1.464 147 A CA 1.027 53.085 52.037 0.036 0.000 0.804 147 A CB -2.565 16.497 19.000 0.104 0.000 1.020 147 A HN 0.488 nan 8.150 nan 0.000 0.563 148 S N 0.031 115.676 115.700 -0.092 0.000 2.447 148 S HA -0.119 4.351 4.470 0.000 0.000 0.233 148 S C 1.881 176.403 174.600 -0.129 0.000 1.006 148 S CA 1.103 59.249 58.200 -0.090 0.000 0.957 148 S CB -0.217 62.941 63.200 -0.071 0.000 0.773 148 S HN 0.969 nan 8.310 nan 0.000 0.507 149 E N 0.635 120.675 120.200 -0.267 0.000 2.472 149 E HA -0.026 4.324 4.350 0.000 0.000 0.200 149 E C 1.211 177.815 176.600 0.007 0.000 1.046 149 E CA 0.595 56.953 56.400 -0.071 0.000 0.871 149 E CB -0.089 29.577 29.700 -0.056 0.000 0.806 149 E HN 0.392 nan 8.360 nan 0.000 0.533 150 V N 0.258 120.147 119.914 -0.041 0.000 3.382 150 V HA 0.105 4.225 4.120 0.000 0.000 0.296 150 V C 0.287 176.313 176.094 -0.113 0.000 1.529 150 V CA 0.246 62.514 62.300 -0.055 0.000 1.048 150 V CB 1.022 32.811 31.823 -0.056 0.000 0.878 150 V HN 0.126 nan 8.190 nan 0.000 0.442 151 T N 0.807 115.303 114.554 -0.097 0.000 2.934 151 T HA 0.281 4.631 4.350 0.000 0.000 0.283 151 T C 1.165 175.804 174.700 -0.102 0.000 1.005 151 T CA -0.500 61.533 62.100 -0.111 0.000 1.041 151 T CB 1.243 70.102 68.868 -0.016 0.000 1.042 151 T HN 0.469 nan 8.240 nan 0.000 0.505 152 R N 1.569 121.934 120.500 -0.225 0.000 2.317 152 R HA 0.096 4.436 4.340 0.000 0.000 0.208 152 R C -0.553 175.546 176.300 -0.334 0.000 0.914 152 R CA 0.160 56.076 56.100 -0.306 0.000 1.060 152 R CB -0.217 29.855 30.300 -0.379 0.000 1.015 152 R HN 0.573 nan 8.270 nan 0.000 0.498 153 H N 0.250 119.294 119.070 -0.044 0.000 2.489 153 H HA 0.311 4.867 4.556 0.000 0.000 0.322 153 H C -0.739 174.577 175.328 -0.021 0.000 1.091 153 H CA -0.621 55.417 56.048 -0.016 0.000 1.291 153 H CB 1.542 31.312 29.762 0.013 0.000 1.436 153 H HN 0.105 nan 8.280 nan 0.000 0.480 154 C N 4.533 123.876 119.300 0.073 0.000 2.351 154 C HA 0.718 5.178 4.460 0.000 0.000 0.326 154 C C -0.432 174.542 174.990 -0.026 0.000 1.272 154 C CA -0.526 58.504 59.018 0.020 0.000 1.650 154 C CB -0.308 27.428 27.740 -0.007 0.000 2.257 154 C HN 0.744 nan 8.230 nan 0.000 0.505 155 V N 8.843 128.707 119.914 -0.084 0.000 2.525 155 V HA 0.688 4.808 4.120 0.000 0.000 0.299 155 V C -1.554 174.372 176.094 -0.280 0.000 1.034 155 V CA -0.398 61.781 62.300 -0.202 0.000 0.863 155 V CB 1.430 33.169 31.823 -0.139 0.000 0.999 155 V HN 0.832 nan 8.190 nan 0.000 0.423 156 L N 4.494 125.380 121.223 -0.561 0.000 2.301 156 L HA 0.692 5.032 4.340 0.000 0.000 0.264 156 L C 0.335 176.924 176.870 -0.468 0.000 1.016 156 L CA -0.422 54.139 54.840 -0.464 0.000 0.821 156 L CB 2.072 43.897 42.059 -0.390 0.000 1.346 156 L HN 0.611 nan 8.230 nan 0.000 0.429 157 T N 1.234 115.691 114.554 -0.162 0.000 2.753 157 T HA 0.194 4.544 4.350 0.000 0.000 0.297 157 T C 0.280 175.049 174.700 0.116 0.000 0.981 157 T CA -0.362 61.726 62.100 -0.019 0.000 0.956 157 T CB 0.143 69.012 68.868 0.002 0.000 0.936 157 T HN 0.384 nan 8.240 nan 0.000 0.463 158 N N 2.646 121.508 118.700 0.269 0.000 2.427 158 N HA 0.029 4.770 4.740 0.000 0.000 0.269 158 N C 1.237 176.795 175.510 0.079 0.000 1.235 158 N CA 0.205 53.406 53.050 0.251 0.000 0.934 158 N CB 0.604 39.215 38.487 0.206 0.000 1.121 158 N HN 0.441 nan 8.380 nan 0.000 0.480 159 T N 2.168 116.755 114.554 0.055 0.000 2.915 159 T HA -0.145 4.205 4.350 0.000 0.000 0.269 159 T C 1.369 176.061 174.700 -0.014 0.000 1.071 159 T CA 1.080 63.193 62.100 0.022 0.000 1.132 159 T CB -0.066 68.819 68.868 0.028 0.000 0.878 159 T HN 0.579 nan 8.240 nan 0.000 0.479 160 E N 1.237 121.406 120.200 -0.053 0.000 2.110 160 E HA -0.126 4.224 4.350 0.000 0.000 0.193 160 E C 2.262 178.809 176.600 -0.089 0.000 0.988 160 E CA 1.763 58.110 56.400 -0.088 0.000 0.804 160 E CB -0.105 29.504 29.700 -0.153 0.000 0.745 160 E HN 0.675 nan 8.360 nan 0.000 0.458 161 T N -4.857 109.640 114.554 -0.094 0.000 2.978 161 T HA 0.311 4.661 4.350 0.000 0.000 0.248 161 T C 1.424 176.123 174.700 -0.002 0.000 1.018 161 T CA 1.062 63.127 62.100 -0.058 0.000 1.026 161 T CB 0.257 69.076 68.868 -0.082 0.000 1.032 161 T HN 0.237 nan 8.240 nan 0.000 0.485 162 K N -0.638 119.770 120.400 0.015 0.000 3.583 162 K HA 0.046 4.366 4.320 0.000 0.000 0.287 162 K C 0.544 177.179 176.600 0.057 0.000 1.269 162 K CA 1.352 57.658 56.287 0.033 0.000 0.998 162 K CB -2.707 29.805 32.500 0.020 0.000 1.284 162 K HN 1.747 nan 8.250 nan 0.000 0.472 163 V N 1.293 121.258 119.914 0.085 0.000 2.532 163 V HA 0.720 4.840 4.120 0.000 0.000 0.295 163 V C 0.548 176.743 176.094 0.167 0.000 1.041 163 V CA -0.637 61.732 62.300 0.115 0.000 0.926 163 V CB 1.270 33.171 31.823 0.130 0.000 0.992 163 V HN 0.409 nan 8.190 nan 0.000 0.457 164 K N 3.720 124.190 120.400 0.117 0.000 2.202 164 K HA 0.665 4.985 4.320 0.000 0.000 0.264 164 K C -0.773 175.939 176.600 0.186 0.000 1.010 164 K CA 0.189 56.519 56.287 0.071 0.000 0.940 164 K CB 0.896 33.369 32.500 -0.045 0.000 0.983 164 K HN 0.749 nan 8.250 nan 0.000 0.475 165 F N -1.592 118.418 119.950 0.100 0.000 2.577 165 F HA 0.665 5.192 4.527 0.000 0.000 0.318 165 F C -1.008 174.828 175.800 0.060 0.000 1.065 165 F CA -1.364 56.691 58.000 0.092 0.000 0.929 165 F CB 0.933 40.014 39.000 0.135 0.000 1.237 165 F HN 0.057 nan 8.300 nan 0.000 0.468 166 V N 3.254 123.297 119.914 0.215 0.000 2.604 166 V HA 0.503 4.623 4.120 0.000 0.000 0.305 166 V C -0.322 175.888 176.094 0.193 0.000 1.043 166 V CA -0.801 61.575 62.300 0.125 0.000 0.888 166 V CB 1.737 33.632 31.823 0.119 0.000 0.995 166 V HN 0.742 nan 8.190 nan 0.000 0.429 167 I N 4.255 124.912 120.570 0.145 0.000 2.382 167 I HA 0.461 4.631 4.170 0.000 0.000 0.286 167 I C -0.683 175.458 176.117 0.041 0.000 1.002 167 I CA -0.696 60.668 61.300 0.105 0.000 1.135 167 I CB 1.862 39.923 38.000 0.101 0.000 1.288 167 I HN 0.283 nan 8.210 nan 0.000 0.448 168 V N 5.166 125.093 119.914 0.022 0.000 2.347 168 V HA 0.600 4.720 4.120 0.000 0.000 0.280 168 V C -0.066 175.990 176.094 -0.063 0.000 1.021 168 V CA -0.159 62.111 62.300 -0.050 0.000 0.847 168 V CB 1.354 33.169 31.823 -0.014 0.000 0.990 168 V HN 0.805 nan 8.190 nan 0.000 0.444 169 S N 4.509 120.148 115.700 -0.103 0.000 2.552 169 S HA 0.348 4.818 4.470 0.000 0.000 0.272 169 S C 0.176 174.743 174.600 -0.055 0.000 1.150 169 S CA -0.633 57.528 58.200 -0.065 0.000 0.849 169 S CB 1.355 64.468 63.200 -0.146 0.000 1.113 169 S HN 0.828 nan 8.310 nan 0.000 0.458 170 W N 4.045 125.293 121.300 -0.087 0.000 2.525 170 W HA 0.066 4.726 4.660 0.000 0.000 0.259 170 W C 0.782 177.267 176.519 -0.057 0.000 1.253 170 W CA 0.439 57.737 57.345 -0.077 0.000 1.262 170 W CB -0.599 28.827 29.460 -0.056 0.000 1.122 170 W HN 0.668 nan 8.180 nan 0.000 0.607 171 R N 0.862 120.882 120.500 -0.800 0.000 2.299 171 R HA 0.026 4.367 4.340 0.000 0.000 0.197 171 R C 1.458 177.553 176.300 -0.343 0.000 0.971 171 R CA 0.902 56.550 56.100 -0.753 0.000 1.030 171 R CB -0.372 29.431 30.300 -0.828 0.000 0.932 171 R HN 0.351 nan 8.270 nan 0.000 0.477 172 N N -0.002 118.555 118.700 -0.238 0.000 2.446 172 N HA -0.024 4.716 4.740 0.000 0.000 0.179 172 N C -0.435 175.020 175.510 -0.091 0.000 1.054 172 N CA -0.136 52.827 53.050 -0.144 0.000 0.905 172 N CB 0.232 38.645 38.487 -0.123 0.000 0.973 172 N HN -0.071 nan 8.380 nan 0.000 0.448 173 L N 2.580 123.756 121.223 -0.079 0.000 2.562 173 L HA 0.112 4.452 4.340 0.000 0.000 0.271 173 L C -1.907 174.955 176.870 -0.014 0.000 1.167 173 L CA -1.585 53.236 54.840 -0.032 0.000 0.917 173 L CB -0.434 41.631 42.059 0.011 0.000 1.187 173 L HN -0.082 nan 8.230 nan 0.000 0.482 174 P HA 0.064 nan 4.420 nan 0.000 0.266 174 P C 0.596 177.922 177.300 0.043 0.000 1.193 174 P CA 0.106 63.227 63.100 0.034 0.000 0.770 174 P CB 0.551 32.295 31.700 0.073 0.000 0.836 175 S N -0.228 115.499 115.700 0.045 0.000 2.382 175 S HA 0.004 4.474 4.470 0.000 0.000 0.228 175 S C 0.791 175.440 174.600 0.082 0.000 1.027 175 S CA 0.816 59.050 58.200 0.057 0.000 0.991 175 S CB -0.080 63.151 63.200 0.051 0.000 0.823 175 S HN 0.313 nan 8.310 nan 0.000 0.469 176 V N 1.053 121.025 119.914 0.097 0.000 2.888 176 V HA 0.586 4.706 4.120 0.000 0.000 0.309 176 V C -0.652 175.530 176.094 0.147 0.000 1.114 176 V CA -0.916 61.467 62.300 0.139 0.000 0.940 176 V CB 2.259 34.179 31.823 0.161 0.000 1.021 176 V HN 0.305 nan 8.190 nan 0.000 0.426 177 S N 4.110 119.916 115.700 0.177 0.000 2.503 177 S HA 0.860 5.330 4.470 0.000 0.000 0.301 177 S C -1.054 173.690 174.600 0.240 0.000 1.087 177 S CA -0.624 57.688 58.200 0.186 0.000 1.042 177 S CB 1.627 64.918 63.200 0.151 0.000 1.043 177 S HN 0.569 nan 8.310 nan 0.000 0.489 178 I N 2.915 123.616 120.570 0.218 0.000 2.439 178 I HA 0.369 4.539 4.170 0.000 0.000 0.285 178 I C -0.534 175.707 176.117 0.205 0.000 1.021 178 I CA -0.520 60.913 61.300 0.221 0.000 1.091 178 I CB 1.816 39.900 38.000 0.140 0.000 1.242 178 I HN 0.697 nan 8.210 nan 0.000 0.439 179 N N 5.141 123.989 118.700 0.246 0.000 2.800 179 N HA 0.139 4.879 4.740 0.000 0.000 0.240 179 N C -1.181 174.441 175.510 0.187 0.000 1.096 179 N CA -0.389 52.784 53.050 0.206 0.000 0.877 179 N CB 1.207 39.830 38.487 0.226 0.000 1.138 179 N HN 0.526 nan 8.380 nan 0.000 0.509 180 D N 2.487 122.962 120.400 0.125 0.000 2.380 180 D HA 0.184 4.824 4.640 0.000 0.000 0.230 180 D C -1.370 174.958 176.300 0.047 0.000 1.154 180 D CA -2.152 51.901 54.000 0.088 0.000 0.859 180 D CB 1.474 42.314 40.800 0.067 0.000 1.045 180 D HN 0.238 nan 8.370 nan 0.000 0.495 181 P HA -0.108 nan 4.420 nan 0.000 0.230 181 P C 1.495 178.783 177.300 -0.019 0.000 1.158 181 P CA 0.136 63.213 63.100 -0.039 0.000 0.769 181 P CB 0.516 32.143 31.700 -0.122 0.000 0.807 182 L N -1.087 120.137 121.223 0.002 0.000 2.191 182 L HA -0.101 4.240 4.340 0.000 0.000 0.212 182 L C 2.102 178.983 176.870 0.019 0.000 1.103 182 L CA 1.452 56.298 54.840 0.010 0.000 0.769 182 L CB -1.424 40.649 42.059 0.023 0.000 0.908 182 L HN -0.063 nan 8.230 nan 0.000 0.438 183 L N -1.406 119.834 121.223 0.029 0.000 2.599 183 L HA 0.045 4.385 4.340 0.000 0.000 0.230 183 L C 1.636 178.525 176.870 0.031 0.000 1.141 183 L CA 1.083 55.946 54.840 0.037 0.000 0.877 183 L CB -0.502 41.590 42.059 0.054 0.000 1.009 183 L HN 0.285 nan 8.230 nan 0.000 0.447 184 M N -2.571 117.040 119.600 0.018 0.000 2.313 184 M HA 0.177 4.657 4.480 0.000 0.000 0.273 184 M C 1.623 177.925 176.300 0.005 0.000 1.049 184 M CA 0.239 55.547 55.300 0.014 0.000 1.004 184 M CB 0.490 33.093 32.600 0.006 0.000 1.461 184 M HN 0.046 nan 8.290 nan 0.000 0.514 185 I N 0.852 121.423 120.570 0.002 0.000 2.394 185 I HA -0.120 4.050 4.170 0.000 0.000 0.251 185 I C 2.392 178.511 176.117 0.003 0.000 1.136 185 I CA 1.284 62.583 61.300 -0.002 0.000 1.425 185 I CB -0.381 37.616 38.000 -0.004 0.000 1.079 185 I HN 0.400 nan 8.210 nan 0.000 0.425 186 G N 0.899 109.704 108.800 0.007 0.000 2.625 186 G HA2 -0.113 3.847 3.960 0.000 0.000 0.214 186 G HA3 -0.113 3.847 3.960 0.000 0.000 0.214 186 G C 0.708 175.614 174.900 0.010 0.000 1.132 186 G CA -0.122 44.983 45.100 0.008 0.000 0.782 186 G HN 0.259 nan 8.290 nan 0.000 0.538 187 K N 1.639 122.046 120.400 0.011 0.000 2.447 187 K HA 0.144 4.464 4.320 0.000 0.000 0.281 187 K C -2.356 174.250 176.600 0.010 0.000 1.031 187 K CA -1.123 55.172 56.287 0.013 0.000 1.019 187 K CB 0.660 33.169 32.500 0.015 0.000 0.918 187 K HN 0.065 nan 8.250 nan 0.000 0.476 188 P HA -0.017 nan 4.420 nan 0.000 0.271 188 P C 0.269 177.573 177.300 0.008 0.000 1.218 188 P CA -0.014 63.091 63.100 0.008 0.000 0.780 188 P CB 0.890 32.595 31.700 0.010 0.000 0.901 189 A N 3.423 126.246 122.820 0.005 0.000 1.917 189 A HA -0.240 4.080 4.320 0.000 0.000 0.219 189 A C 2.136 179.722 177.584 0.003 0.000 1.182 189 A CA 2.410 54.449 52.037 0.003 0.000 0.633 189 A CB -1.686 17.315 19.000 0.001 0.000 0.819 189 A HN 0.573 nan 8.150 nan 0.000 0.448 190 A N -0.839 121.983 122.820 0.003 0.000 1.933 190 A HA -0.031 4.290 4.320 0.000 0.000 0.218 190 A C 2.153 179.741 177.584 0.007 0.000 1.175 190 A CA 1.562 53.600 52.037 0.003 0.000 0.628 190 A CB -0.440 18.561 19.000 0.003 0.000 0.814 190 A HN 0.481 nan 8.150 nan 0.000 0.444 191 L N 0.134 121.364 121.223 0.012 0.000 2.023 191 L HA -0.114 4.226 4.340 0.000 0.000 0.205 191 L C 2.899 179.779 176.870 0.018 0.000 1.073 191 L CA 2.776 57.627 54.840 0.019 0.000 0.745 191 L CB -1.360 40.713 42.059 0.022 0.000 0.900 191 L HN 0.605 nan 8.230 nan 0.000 0.435 192 T N -1.578 112.985 114.554 0.014 0.000 2.881 192 T HA -0.113 4.237 4.350 0.000 0.000 0.270 192 T C 1.849 176.554 174.700 0.008 0.000 1.068 192 T CA 1.310 63.417 62.100 0.013 0.000 1.131 192 T CB -0.193 68.680 68.868 0.009 0.000 0.871 192 T HN 0.366 nan 8.240 nan 0.000 0.479 193 A N 1.427 124.249 122.820 0.003 0.000 1.872 193 A HA 0.438 4.758 4.320 0.000 0.000 0.214 193 A C 2.871 180.449 177.584 -0.009 0.000 1.187 193 A CA 1.704 53.738 52.037 -0.004 0.000 0.614 193 A CB -1.449 17.546 19.000 -0.008 0.000 0.826 193 A HN 0.776 nan 8.150 nan 0.000 0.442 194 A N -0.174 122.643 122.820 -0.004 0.000 1.902 194 A HA -0.099 4.221 4.320 0.000 0.000 0.217 194 A C 2.447 180.030 177.584 -0.002 0.000 1.181 194 A CA 2.587 54.619 52.037 -0.009 0.000 0.623 194 A CB -1.437 17.565 19.000 0.005 0.000 0.818 194 A HN 0.756 nan 8.150 nan 0.000 0.443 195 T N -2.754 111.811 114.554 0.019 0.000 2.867 195 T HA 0.055 4.405 4.350 0.000 0.000 0.268 195 T C 1.864 176.575 174.700 0.020 0.000 1.057 195 T CA 1.508 63.630 62.100 0.035 0.000 1.136 195 T CB -0.763 68.135 68.868 0.049 0.000 0.874 195 T HN 0.396 nan 8.240 nan 0.000 0.466 196 G N 1.470 110.275 108.800 0.008 0.000 2.404 196 G HA2 -0.084 3.876 3.960 0.000 0.000 0.215 196 G HA3 -0.084 3.876 3.960 0.000 0.000 0.215 196 G C 1.634 176.524 174.900 -0.017 0.000 1.174 196 G CA 0.805 45.908 45.100 0.004 0.000 0.780 196 G HN 0.337 nan 8.290 nan 0.000 0.537 197 M N 0.810 120.388 119.600 -0.037 0.000 2.229 197 M HA -0.009 4.471 4.480 0.000 0.000 0.264 197 M C 2.037 178.267 176.300 -0.117 0.000 1.063 197 M CA 1.154 56.414 55.300 -0.066 0.000 1.114 197 M CB -0.800 31.758 32.600 -0.070 0.000 1.387 197 M HN 0.223 nan 8.290 nan 0.000 0.420 198 D N 0.558 120.882 120.400 -0.127 0.000 2.117 198 D HA -0.088 4.552 4.640 0.000 0.000 0.197 198 D C 1.863 177.926 176.300 -0.395 0.000 0.987 198 D CA 1.735 55.593 54.000 -0.237 0.000 0.829 198 D CB 0.148 40.907 40.800 -0.068 0.000 0.961 198 D HN 0.261 nan 8.370 nan 0.000 0.460 199 A N 0.310 123.053 122.820 -0.127 0.000 1.930 199 A HA -0.062 4.258 4.320 0.000 0.000 0.217 199 A C 2.425 180.019 177.584 0.018 0.000 1.175 199 A CA 0.846 52.903 52.037 0.033 0.000 0.627 199 A CB -0.807 18.255 19.000 0.104 0.000 0.815 199 A HN 0.411 nan 8.150 nan 0.000 0.443 200 L N -0.429 120.776 121.223 -0.030 0.000 2.046 200 L HA -0.160 4.181 4.340 0.000 0.000 0.208 200 L C 2.602 179.461 176.870 -0.019 0.000 1.077 200 L CA 2.118 56.948 54.840 -0.018 0.000 0.747 200 L CB -0.552 41.488 42.059 -0.031 0.000 0.896 200 L HN 0.421 nan 8.230 nan 0.000 0.432 201 T N -1.986 112.520 114.554 -0.080 0.000 2.777 201 T HA -0.216 4.134 4.350 0.000 0.000 0.266 201 T C 1.548 176.273 174.700 0.042 0.000 1.040 201 T CA 1.441 63.508 62.100 -0.054 0.000 1.141 201 T CB -0.493 68.279 68.868 -0.160 0.000 0.868 201 T HN 0.533 nan 8.240 nan 0.000 0.444 202 H N 0.909 119.995 119.070 0.026 0.000 2.352 202 H HA -0.005 4.551 4.556 0.000 0.000 0.299 202 H C 2.594 177.962 175.328 0.067 0.000 1.097 202 H CA 0.968 56.975 56.048 -0.068 0.000 1.311 202 H CB -0.115 29.578 29.762 -0.114 0.000 1.377 202 H HN 0.392 nan 8.280 nan 0.000 0.504 203 A N 0.647 123.578 122.820 0.185 0.000 1.855 203 A HA -0.143 4.177 4.320 0.000 0.000 0.215 203 A C 2.605 180.250 177.584 0.101 0.000 1.191 203 A CA 1.696 53.807 52.037 0.124 0.000 0.613 203 A CB -0.969 18.064 19.000 0.054 0.000 0.829 203 A HN 0.353 nan 8.150 nan 0.000 0.442 204 V N -1.012 118.943 119.914 0.069 0.000 2.453 204 V HA -0.161 3.959 4.120 0.000 0.000 0.247 204 V C 1.873 178.016 176.094 0.082 0.000 1.048 204 V CA 2.442 64.775 62.300 0.054 0.000 1.049 204 V CB -0.738 31.095 31.823 0.018 0.000 0.672 204 V HN 0.597 nan 8.190 nan 0.000 0.457 205 E N 1.014 121.278 120.200 0.107 0.000 2.072 205 E HA -0.102 4.248 4.350 0.000 0.000 0.191 205 E C 2.410 179.086 176.600 0.126 0.000 0.985 205 E CA 1.364 57.834 56.400 0.118 0.000 0.801 205 E CB -0.370 29.416 29.700 0.144 0.000 0.750 205 E HN 0.744 nan 8.360 nan 0.000 0.452 206 A N 0.827 123.747 122.820 0.167 0.000 1.933 206 A HA -0.205 4.115 4.320 0.000 0.000 0.218 206 A C 2.002 179.678 177.584 0.154 0.000 1.175 206 A CA 1.181 53.325 52.037 0.179 0.000 0.628 206 A CB -0.651 18.486 19.000 0.228 0.000 0.814 206 A HN 0.326 nan 8.150 nan 0.000 0.444 207 Y N 0.983 121.280 120.300 -0.006 0.000 2.242 207 Y HA -0.087 4.463 4.550 0.000 0.000 0.291 207 Y C 1.873 177.722 175.900 -0.087 0.000 1.137 207 Y CA 1.393 59.457 58.100 -0.060 0.000 1.181 207 Y CB -0.091 38.307 38.460 -0.103 0.000 0.989 207 Y HN 0.454 nan 8.280 nan 0.000 0.527 208 I N -2.482 118.018 120.570 -0.116 0.000 3.883 208 I HA 0.211 4.381 4.170 0.000 0.000 0.326 208 I C 1.104 177.173 176.117 -0.079 0.000 1.283 208 I CA 0.016 61.201 61.300 -0.192 0.000 1.161 208 I CB -0.340 37.552 38.000 -0.179 0.000 1.012 208 I HN 0.016 nan 8.210 nan 0.000 0.421 209 S N 1.861 117.550 115.700 -0.018 0.000 2.569 209 S HA 0.036 4.506 4.470 0.000 0.000 0.274 209 S C 1.264 175.880 174.600 0.025 0.000 1.353 209 S CA -0.053 58.167 58.200 0.032 0.000 1.023 209 S CB 0.701 63.948 63.200 0.078 0.000 0.876 209 S HN 0.427 nan 8.310 nan 0.000 0.540 210 K N 1.528 121.966 120.400 0.063 0.000 2.209 210 K HA -0.073 4.247 4.320 0.000 0.000 0.204 210 K C 0.518 177.191 176.600 0.122 0.000 1.048 210 K CA 1.309 57.645 56.287 0.082 0.000 0.940 210 K CB -0.153 32.414 32.500 0.111 0.000 0.729 210 K HN 0.601 nan 8.250 nan 0.000 0.451 211 D N 0.571 121.053 120.400 0.136 0.000 2.339 211 D HA 0.077 4.717 4.640 0.000 0.000 0.217 211 D C 0.263 176.638 176.300 0.125 0.000 1.050 211 D CA 0.091 54.214 54.000 0.205 0.000 0.856 211 D CB 0.173 41.089 40.800 0.194 0.000 0.922 211 D HN 0.107 nan 8.370 nan 0.000 0.518 212 A N 1.739 124.575 122.820 0.027 0.000 2.445 212 A HA 0.349 4.669 4.320 0.000 0.000 0.242 212 A C 0.712 178.151 177.584 -0.241 0.000 1.075 212 A CA -0.150 51.837 52.037 -0.084 0.000 0.777 212 A CB 0.309 19.253 19.000 -0.095 0.000 1.013 212 A HN 0.300 nan 8.150 nan 0.000 0.493 213 N N 0.938 119.428 118.700 -0.350 0.000 2.853 213 N HA 0.347 5.087 4.740 0.000 0.000 0.258 213 N C -2.922 172.437 175.510 -0.251 0.000 1.444 213 N CA -1.641 51.130 53.050 -0.465 0.000 0.837 213 N CB 1.034 38.871 38.487 -1.084 0.000 1.489 213 N HN 0.094 nan 8.380 nan 0.000 0.529 214 P HA -0.113 nan 4.420 nan 0.000 0.216 214 P C 1.614 178.845 177.300 -0.115 0.000 1.150 214 P CA 0.921 63.955 63.100 -0.110 0.000 0.843 214 P CB 0.279 31.923 31.700 -0.092 0.000 0.787 215 V N -0.865 118.942 119.914 -0.180 0.000 2.295 215 V HA -0.250 3.870 4.120 0.000 0.000 0.246 215 V C 2.457 178.471 176.094 -0.133 0.000 1.049 215 V CA 2.532 64.703 62.300 -0.215 0.000 1.024 215 V CB -1.742 29.872 31.823 -0.348 0.000 0.648 215 V HN 0.179 nan 8.190 nan 0.000 0.447 216 T N -0.499 114.012 114.554 -0.071 0.000 2.720 216 T HA -0.204 4.146 4.350 0.000 0.000 0.268 216 T C 1.675 176.417 174.700 0.071 0.000 1.037 216 T CA 1.763 63.898 62.100 0.058 0.000 1.144 216 T CB -0.415 68.473 68.868 0.033 0.000 0.864 216 T HN 0.491 nan 8.240 nan 0.000 0.444 217 D N 1.094 121.531 120.400 0.061 0.000 2.123 217 D HA -0.067 4.573 4.640 0.000 0.000 0.196 217 D C 2.292 178.632 176.300 0.067 0.000 0.992 217 D CA 1.214 55.318 54.000 0.174 0.000 0.833 217 D CB -0.570 40.357 40.800 0.212 0.000 0.954 217 D HN 0.417 nan 8.370 nan 0.000 0.455 218 A N 1.187 124.015 122.820 0.012 0.000 1.884 218 A HA -0.220 4.101 4.320 0.000 0.000 0.219 218 A C 2.357 179.928 177.584 -0.022 0.000 1.197 218 A CA 3.024 55.048 52.037 -0.022 0.000 0.637 218 A CB -0.975 17.998 19.000 -0.044 0.000 0.827 218 A HN 0.281 nan 8.150 nan 0.000 0.450 219 A N -0.673 122.155 122.820 0.013 0.000 1.898 219 A HA 0.210 4.530 4.320 0.000 0.000 0.216 219 A C 2.538 180.125 177.584 0.004 0.000 1.181 219 A CA 2.176 54.226 52.037 0.022 0.000 0.620 219 A CB -1.058 17.985 19.000 0.072 0.000 0.819 219 A HN 1.155 nan 8.150 nan 0.000 0.442 220 A N -0.400 122.428 122.820 0.013 0.000 1.877 220 A HA -0.115 4.205 4.320 0.000 0.000 0.216 220 A C 2.271 179.754 177.584 -0.168 0.000 1.186 220 A CA 1.831 53.856 52.037 -0.021 0.000 0.620 220 A CB -0.574 18.463 19.000 0.062 0.000 0.822 220 A HN 0.528 nan 8.150 nan 0.000 0.443 221 M N -1.394 118.045 119.600 -0.268 0.000 2.117 221 M HA -0.207 4.273 4.480 0.000 0.000 0.262 221 M C 2.455 178.639 176.300 -0.193 0.000 1.065 221 M CA 2.052 57.142 55.300 -0.350 0.000 1.114 221 M CB -0.315 32.093 32.600 -0.320 0.000 1.361 221 M HN 0.545 nan 8.290 nan 0.000 0.408 222 Q N 0.597 120.323 119.800 -0.123 0.000 2.119 222 Q HA -0.062 4.278 4.340 0.000 0.000 0.201 222 Q C 1.963 177.922 176.000 -0.067 0.000 0.972 222 Q CA 2.049 57.799 55.803 -0.088 0.000 0.847 222 Q CB -0.247 28.450 28.738 -0.068 0.000 0.903 222 Q HN 0.462 nan 8.270 nan 0.000 0.433 223 A N 0.338 123.128 122.820 -0.049 0.000 1.883 223 A HA -0.176 4.144 4.320 0.000 0.000 0.217 223 A C 2.106 179.672 177.584 -0.031 0.000 1.186 223 A CA 1.652 53.682 52.037 -0.013 0.000 0.624 223 A CB -0.830 18.183 19.000 0.022 0.000 0.822 223 A HN 0.480 nan 8.150 nan 0.000 0.444 224 I N -1.160 119.367 120.570 -0.072 0.000 2.163 224 I HA -0.282 3.888 4.170 0.000 0.000 0.243 224 I C 2.689 178.760 176.117 -0.075 0.000 1.085 224 I CA 1.850 63.101 61.300 -0.081 0.000 1.347 224 I CB -0.333 37.584 38.000 -0.138 0.000 1.044 224 I HN 0.343 nan 8.210 nan 0.000 0.408 225 R N 1.101 121.545 120.500 -0.094 0.000 2.094 225 R HA -0.204 4.136 4.340 0.000 0.000 0.239 225 R C 2.320 178.572 176.300 -0.080 0.000 1.137 225 R CA 1.808 57.854 56.100 -0.090 0.000 0.943 225 R CB -0.378 29.861 30.300 -0.101 0.000 0.850 225 R HN 0.276 nan 8.270 nan 0.000 0.433 226 L N -0.023 121.157 121.223 -0.070 0.000 2.046 226 L HA -0.190 4.150 4.340 0.000 0.000 0.208 226 L C 2.418 179.278 176.870 -0.016 0.000 1.077 226 L CA 1.276 56.081 54.840 -0.058 0.000 0.747 226 L CB -0.362 41.696 42.059 -0.001 0.000 0.896 226 L HN 0.284 nan 8.230 nan 0.000 0.432 227 I N -0.046 120.519 120.570 -0.008 0.000 2.202 227 I HA -0.238 3.932 4.170 0.000 0.000 0.242 227 I C 2.506 178.618 176.117 -0.007 0.000 1.091 227 I CA 1.174 62.476 61.300 0.003 0.000 1.368 227 I CB -0.382 37.618 38.000 0.001 0.000 1.058 227 I HN 0.168 nan 8.210 nan 0.000 0.410 228 A N 0.175 122.981 122.820 -0.023 0.000 2.239 228 A HA -0.027 4.293 4.320 0.000 0.000 0.209 228 A C 2.088 179.658 177.584 -0.023 0.000 1.171 228 A CA 0.881 52.903 52.037 -0.024 0.000 0.768 228 A CB -0.481 18.500 19.000 -0.032 0.000 0.790 228 A HN 0.380 nan 8.150 nan 0.000 0.478 229 R N -1.468 119.017 120.500 -0.025 0.000 2.446 229 R HA 0.204 4.544 4.340 0.000 0.000 0.254 229 R C 0.344 176.652 176.300 0.013 0.000 0.918 229 R CA 0.191 56.276 56.100 -0.025 0.000 1.069 229 R CB 0.352 30.609 30.300 -0.072 0.000 1.194 229 R HN 0.441 nan 8.270 nan 0.000 0.534 230 N N -0.592 118.129 118.700 0.034 0.000 2.066 230 N HA -0.032 4.708 4.740 0.000 0.000 0.232 230 N C 1.135 176.676 175.510 0.052 0.000 1.316 230 N CA 0.021 53.118 53.050 0.078 0.000 0.847 230 N CB 0.498 39.081 38.487 0.161 0.000 1.165 230 N HN -0.035 nan 8.380 nan 0.000 0.471 231 L N 2.794 124.035 121.223 0.031 0.000 1.989 231 L HA -0.009 4.331 4.340 0.000 0.000 0.211 231 L C 2.351 179.229 176.870 0.013 0.000 1.071 231 L CA 1.804 56.656 54.840 0.019 0.000 0.749 231 L CB -0.577 41.487 42.059 0.008 0.000 0.890 231 L HN -0.008 nan 8.230 nan 0.000 0.431 232 R N -0.918 119.588 120.500 0.010 0.000 2.112 232 R HA -0.268 4.072 4.340 0.000 0.000 0.242 232 R C 2.217 178.523 176.300 0.011 0.000 1.137 232 R CA 2.337 58.441 56.100 0.007 0.000 0.944 232 R CB -0.375 29.928 30.300 0.004 0.000 0.857 232 R HN 0.490 nan 8.270 nan 0.000 0.435 233 Q N -0.828 118.984 119.800 0.020 0.000 2.297 233 Q HA -0.015 4.325 4.340 0.000 0.000 0.204 233 Q C 1.838 177.849 176.000 0.018 0.000 0.962 233 Q CA 1.415 57.232 55.803 0.023 0.000 0.879 233 Q CB 0.105 28.865 28.738 0.037 0.000 0.947 233 Q HN 0.384 nan 8.270 nan 0.000 0.462 234 A N 0.154 122.985 122.820 0.019 0.000 1.970 234 A HA -0.050 4.270 4.320 0.000 0.000 0.216 234 A C 2.096 179.684 177.584 0.006 0.000 1.170 234 A CA 1.201 53.245 52.037 0.010 0.000 0.645 234 A CB -0.437 18.570 19.000 0.012 0.000 0.816 234 A HN 0.316 nan 8.150 nan 0.000 0.447 235 V N -3.527 116.391 119.914 0.006 0.000 3.235 235 V HA 0.310 4.430 4.120 0.000 0.000 0.259 235 V C 2.120 178.215 176.094 0.002 0.000 1.133 235 V CA 1.319 63.621 62.300 0.003 0.000 1.128 235 V CB -0.530 31.293 31.823 0.001 0.000 0.757 235 V HN 0.405 nan 8.190 nan 0.000 0.469 236 A N 0.340 123.162 122.820 0.004 0.000 1.903 236 A HA 0.431 4.751 4.320 0.000 0.000 0.213 236 A C 1.003 178.589 177.584 0.003 0.000 1.185 236 A CA 1.220 53.259 52.037 0.003 0.000 0.628 236 A CB -0.135 18.868 19.000 0.005 0.000 0.830 236 A HN 0.569 nan 8.150 nan 0.000 0.446 237 L N -1.442 119.783 121.223 0.004 0.000 2.439 237 L HA 0.648 4.988 4.340 0.000 0.000 0.270 237 L C 0.940 177.809 176.870 -0.000 0.000 0.972 237 L CA 0.241 55.082 54.840 0.002 0.000 0.836 237 L CB 1.680 43.741 42.059 0.002 0.000 1.255 237 L HN 0.121 nan 8.230 nan 0.000 0.404 238 G N 0.888 109.687 108.800 -0.001 0.000 2.464 238 G HA2 -0.126 3.834 3.960 0.000 0.000 0.217 238 G HA3 -0.126 3.834 3.960 0.000 0.000 0.217 238 G C 1.026 175.922 174.900 -0.008 0.000 1.138 238 G CA 0.788 45.886 45.100 -0.004 0.000 0.793 238 G HN 0.691 nan 8.290 nan 0.000 0.539 239 S N 0.251 115.947 115.700 -0.007 0.000 2.603 239 S HA 0.063 4.533 4.470 0.000 0.000 0.220 239 S C 0.979 175.571 174.600 -0.013 0.000 0.967 239 S CA -0.334 57.860 58.200 -0.009 0.000 0.920 239 S CB -0.157 63.040 63.200 -0.005 0.000 0.773 239 S HN 0.179 nan 8.310 nan 0.000 0.529 240 N N 2.348 121.040 118.700 -0.013 0.000 2.434 240 N HA 0.136 4.876 4.740 0.000 0.000 0.273 240 N C 0.767 176.254 175.510 -0.038 0.000 1.210 240 N CA -0.134 52.906 53.050 -0.017 0.000 0.992 240 N CB -0.201 38.282 38.487 -0.005 0.000 1.355 240 N HN 0.419 nan 8.380 nan 0.000 0.495 241 L N 2.404 123.600 121.223 -0.046 0.000 2.013 241 L HA -0.267 4.073 4.340 0.000 0.000 0.212 241 L C 2.251 179.038 176.870 -0.138 0.000 1.073 241 L CA 1.646 56.441 54.840 -0.075 0.000 0.753 241 L CB -0.101 41.923 42.059 -0.058 0.000 0.890 241 L HN 0.659 nan 8.230 nan 0.000 0.432 242 Q N -0.742 118.978 119.800 -0.135 0.000 2.061 242 Q HA -0.259 4.081 4.340 0.000 0.000 0.204 242 Q C 2.144 177.968 176.000 -0.293 0.000 0.984 242 Q CA 1.946 57.599 55.803 -0.250 0.000 0.846 242 Q CB -0.126 28.553 28.738 -0.099 0.000 0.902 242 Q HN 0.643 nan 8.270 nan 0.000 0.421 243 A N 0.545 123.318 122.820 -0.078 0.000 1.902 243 A HA -0.208 4.113 4.320 0.000 0.000 0.217 243 A C 2.059 179.613 177.584 -0.051 0.000 1.181 243 A CA 1.614 53.656 52.037 0.009 0.000 0.623 243 A CB -0.457 18.560 19.000 0.029 0.000 0.818 243 A HN 0.241 nan 8.150 nan 0.000 0.443 244 R N -0.028 120.409 120.500 -0.103 0.000 2.081 244 R HA -0.053 4.287 4.340 0.000 0.000 0.235 244 R C 2.066 178.233 176.300 -0.221 0.000 1.131 244 R CA 1.709 57.738 56.100 -0.118 0.000 0.960 244 R CB -0.496 29.749 30.300 -0.092 0.000 0.856 244 R HN 0.751 nan 8.270 nan 0.000 0.436 245 E N -1.163 118.824 120.200 -0.355 0.000 2.038 245 E HA -0.224 4.126 4.350 0.000 0.000 0.195 245 E C 1.739 177.888 176.600 -0.751 0.000 1.000 245 E CA 1.562 57.583 56.400 -0.632 0.000 0.803 245 E CB -0.232 29.098 29.700 -0.616 0.000 0.750 245 E HN 0.334 nan 8.360 nan 0.000 0.448 246 Y N -0.239 119.911 120.300 -0.250 0.000 2.274 246 Y HA -0.172 4.378 4.550 0.000 0.000 0.290 246 Y C 2.227 178.084 175.900 -0.072 0.000 1.145 246 Y CA 0.731 58.795 58.100 -0.059 0.000 1.203 246 Y CB -0.311 38.174 38.460 0.041 0.000 0.984 246 Y HN 0.109 nan 8.280 nan 0.000 0.533 247 M N -0.538 119.083 119.600 0.035 0.000 2.132 247 M HA -0.093 4.387 4.480 0.000 0.000 0.263 247 M C 2.485 178.776 176.300 -0.016 0.000 1.065 247 M CA 1.419 56.731 55.300 0.020 0.000 1.122 247 M CB -1.571 31.033 32.600 0.007 0.000 1.365 247 M HN 0.265 nan 8.290 nan 0.000 0.411 248 A N -0.125 122.625 122.820 -0.116 0.000 1.859 248 A HA -0.221 4.099 4.320 0.000 0.000 0.217 248 A C 1.971 179.536 177.584 -0.032 0.000 1.198 248 A CA 1.776 53.746 52.037 -0.112 0.000 0.629 248 A CB -1.244 17.626 19.000 -0.217 0.000 0.830 248 A HN 0.442 nan 8.150 nan 0.000 0.446 249 Y N -0.072 120.220 120.300 -0.012 0.000 2.165 249 Y HA -0.103 4.447 4.550 0.000 0.000 0.286 249 Y C 2.960 178.825 175.900 -0.058 0.000 1.155 249 Y CA 0.340 58.380 58.100 -0.100 0.000 1.164 249 Y CB -1.314 37.108 38.460 -0.063 0.000 0.978 249 Y HN 0.335 nan 8.280 nan 0.000 0.513 250 A N -0.919 121.991 122.820 0.149 0.000 1.877 250 A HA -0.203 4.117 4.320 0.000 0.000 0.216 250 A C 2.596 180.234 177.584 0.089 0.000 1.186 250 A CA 2.028 54.121 52.037 0.095 0.000 0.620 250 A CB -1.174 17.875 19.000 0.081 0.000 0.822 250 A HN 0.389 nan 8.150 nan 0.000 0.443 251 S N -0.781 114.972 115.700 0.088 0.000 2.368 251 S HA -0.131 4.339 4.470 0.000 0.000 0.224 251 S C 1.953 176.620 174.600 0.112 0.000 1.029 251 S CA 1.471 59.741 58.200 0.116 0.000 0.988 251 S CB -0.483 62.775 63.200 0.098 0.000 0.838 251 S HN 0.564 nan 8.310 nan 0.000 0.462 252 L N 1.512 122.776 121.223 0.069 0.000 2.017 252 L HA 0.073 4.413 4.340 0.000 0.000 0.208 252 L C 2.080 178.963 176.870 0.022 0.000 1.073 252 L CA 1.762 56.623 54.840 0.036 0.000 0.745 252 L CB -0.758 41.302 42.059 0.002 0.000 0.894 252 L HN 0.369 nan 8.230 nan 0.000 0.432 253 L N -0.242 120.993 121.223 0.020 0.000 2.046 253 L HA -0.163 4.177 4.340 0.000 0.000 0.208 253 L C 2.721 179.630 176.870 0.065 0.000 1.077 253 L CA 1.296 56.148 54.840 0.020 0.000 0.747 253 L CB -0.899 41.164 42.059 0.006 0.000 0.896 253 L HN 0.414 nan 8.230 nan 0.000 0.432 254 A N 0.059 122.946 122.820 0.112 0.000 1.972 254 A HA -0.128 4.192 4.320 0.000 0.000 0.219 254 A C 2.379 180.128 177.584 0.276 0.000 1.169 254 A CA 1.660 53.817 52.037 0.200 0.000 0.635 254 A CB -1.207 17.940 19.000 0.245 0.000 0.810 254 A HN 0.461 nan 8.150 nan 0.000 0.446 255 G N -0.492 108.415 108.800 0.178 0.000 2.421 255 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 255 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 255 G C 1.602 176.361 174.900 -0.235 0.000 1.171 255 G CA 1.190 46.292 45.100 0.005 0.000 0.775 255 G HN 0.473 nan 8.290 nan 0.000 0.543 256 M N 0.762 120.294 119.600 -0.114 0.000 2.358 256 M HA 0.062 4.542 4.480 0.000 0.000 0.264 256 M C 2.827 179.056 176.300 -0.119 0.000 1.064 256 M CA 1.094 56.301 55.300 -0.155 0.000 1.093 256 M CB -0.050 32.529 32.600 -0.035 0.000 1.401 256 M HN 0.355 nan 8.290 nan 0.000 0.440 257 A N 0.509 123.326 122.820 -0.005 0.000 1.844 257 A HA -0.096 4.224 4.320 0.000 0.000 0.212 257 A C 1.853 179.466 177.584 0.048 0.000 1.221 257 A CA 1.060 53.142 52.037 0.075 0.000 0.607 257 A CB -0.942 18.141 19.000 0.138 0.000 0.878 257 A HN 0.600 nan 8.150 nan 0.000 0.451 258 F N 0.856 120.801 119.950 -0.009 0.000 2.407 258 F HA -0.020 4.507 4.527 0.000 0.000 0.299 258 F C 1.602 177.392 175.800 -0.017 0.000 1.097 258 F CA 1.189 59.177 58.000 -0.020 0.000 1.422 258 F CB -0.639 38.321 39.000 -0.066 0.000 1.067 258 F HN 0.305 nan 8.300 nan 0.000 0.539 259 N N 0.976 119.162 118.700 -0.856 0.000 2.272 259 N HA -0.225 4.515 4.740 0.000 0.000 0.185 259 N C 0.583 175.955 175.510 -0.230 0.000 1.014 259 N CA 1.698 54.397 53.050 -0.586 0.000 0.870 259 N CB -0.224 37.929 38.487 -0.556 0.000 0.975 259 N HN 0.558 nan 8.380 nan 0.000 0.433 260 N N -1.220 117.379 118.700 -0.168 0.000 2.210 260 N HA 0.199 4.940 4.740 0.000 0.000 0.203 260 N C 0.588 176.135 175.510 0.062 0.000 1.175 260 N CA 0.058 53.074 53.050 -0.057 0.000 0.894 260 N CB 0.856 39.276 38.487 -0.112 0.000 1.041 260 N HN 0.103 nan 8.380 nan 0.000 0.506 261 A N 0.066 122.932 122.820 0.077 0.000 2.419 261 A HA 0.305 4.625 4.320 0.000 0.000 0.233 261 A C 0.023 177.696 177.584 0.148 0.000 1.217 261 A CA -0.223 51.882 52.037 0.113 0.000 0.944 261 A CB 0.253 19.309 19.000 0.094 0.000 1.025 261 A HN 0.112 nan 8.150 nan 0.000 0.524 262 N N -1.668 117.139 118.700 0.178 0.000 6.841 262 N HA -0.150 4.590 4.740 0.000 0.000 0.420 262 N C -0.313 175.331 175.510 0.223 0.000 0.944 262 N CA 1.268 54.453 53.050 0.224 0.000 1.444 262 N CB -0.786 37.814 38.487 0.188 0.000 0.807 262 N HN 0.268 nan 8.380 nan 0.000 0.332 263 L N -0.882 120.446 121.223 0.175 0.000 2.790 263 L HA 0.857 5.197 4.340 0.000 0.000 0.219 263 L C 1.609 178.568 176.870 0.147 0.000 2.006 263 L CA 0.073 54.987 54.840 0.124 0.000 2.500 263 L CB 0.386 42.432 42.059 -0.021 0.000 2.732 263 L HN 0.861 nan 8.230 nan 0.000 0.605 264 G N -2.516 106.384 108.800 0.167 0.000 2.694 264 G HA2 0.161 4.121 3.960 0.000 0.000 0.246 264 G HA3 0.161 4.121 3.960 0.000 0.000 0.246 264 G C -0.613 174.456 174.900 0.282 0.000 1.205 264 G CA -0.270 44.948 45.100 0.198 0.000 0.891 264 G HN 0.185 nan 8.290 nan 0.000 0.515 265 Y N 0.478 120.802 120.300 0.040 0.000 2.352 265 Y HA -0.021 4.529 4.550 0.000 0.000 0.292 265 Y C 3.079 178.924 175.900 -0.092 0.000 1.136 265 Y CA 1.041 59.120 58.100 -0.034 0.000 1.227 265 Y CB -0.695 37.724 38.460 -0.069 0.000 0.991 265 Y HN 0.093 nan 8.280 nan 0.000 0.545 266 V N -0.886 119.079 119.914 0.085 0.000 2.261 266 V HA -0.309 3.811 4.120 0.000 0.000 0.246 266 V C 1.994 177.971 176.094 -0.195 0.000 1.047 266 V CA 2.301 64.555 62.300 -0.076 0.000 1.015 266 V CB -0.839 30.933 31.823 -0.086 0.000 0.642 266 V HN 0.302 nan 8.190 nan 0.000 0.446 267 H N 0.179 119.149 119.070 -0.166 0.000 2.423 267 H HA 0.058 4.614 4.556 0.000 0.000 0.297 267 H C 2.266 177.350 175.328 -0.408 0.000 1.075 267 H CA 1.451 57.287 56.048 -0.353 0.000 1.342 267 H CB -0.337 29.237 29.762 -0.312 0.000 1.395 267 H HN 0.429 nan 8.280 nan 0.000 0.530 268 A N 0.370 123.153 122.820 -0.062 0.000 1.902 268 A HA -0.207 4.113 4.320 0.000 0.000 0.217 268 A C 2.189 179.738 177.584 -0.059 0.000 1.181 268 A CA 1.854 53.869 52.037 -0.036 0.000 0.623 268 A CB -0.452 18.526 19.000 -0.037 0.000 0.818 268 A HN 0.348 nan 8.150 nan 0.000 0.443 269 M N -1.061 118.467 119.600 -0.121 0.000 2.334 269 M HA 0.067 4.547 4.480 0.000 0.000 0.266 269 M C 2.439 178.783 176.300 0.073 0.000 1.082 269 M CA 0.973 56.240 55.300 -0.055 0.000 1.141 269 M CB -0.163 32.207 32.600 -0.383 0.000 1.380 269 M HN 0.420 nan 8.290 nan 0.000 0.440 270 A N -0.175 122.598 122.820 -0.079 0.000 1.930 270 A HA -0.169 4.151 4.320 0.000 0.000 0.217 270 A C 1.680 179.319 177.584 0.091 0.000 1.175 270 A CA 1.500 53.489 52.037 -0.080 0.000 0.627 270 A CB -1.220 17.560 19.000 -0.366 0.000 0.815 270 A HN 0.549 nan 8.150 nan 0.000 0.443 271 H N -0.857 118.273 119.070 0.101 0.000 2.421 271 H HA -0.107 4.449 4.556 0.000 0.000 0.298 271 H C 2.060 177.462 175.328 0.124 0.000 1.087 271 H CA 1.035 57.170 56.048 0.146 0.000 1.330 271 H CB 0.205 30.061 29.762 0.155 0.000 1.388 271 H HN 0.431 nan 8.280 nan 0.000 0.526 272 Q N 0.493 120.438 119.800 0.243 0.000 2.245 272 Q HA -0.029 4.311 4.340 0.000 0.000 0.201 272 Q C 2.368 178.473 176.000 0.175 0.000 0.955 272 Q CA 0.599 56.512 55.803 0.183 0.000 0.870 272 Q CB -0.061 28.783 28.738 0.176 0.000 0.945 272 Q HN 0.524 nan 8.270 nan 0.000 0.461 273 L N -0.318 121.047 121.223 0.237 0.000 2.156 273 L HA -0.015 4.325 4.340 0.000 0.000 0.208 273 L C 2.137 179.157 176.870 0.249 0.000 1.095 273 L CA 1.060 56.072 54.840 0.288 0.000 0.770 273 L CB -0.516 41.722 42.059 0.299 0.000 0.914 273 L HN 0.253 nan 8.230 nan 0.000 0.439 274 G N -0.753 108.168 108.800 0.203 0.000 2.484 274 G HA2 -0.111 3.849 3.960 0.000 0.000 0.218 274 G HA3 -0.111 3.849 3.960 0.000 0.000 0.218 274 G C 1.549 176.520 174.900 0.119 0.000 1.130 274 G CA 0.589 45.795 45.100 0.177 0.000 0.784 274 G HN 0.465 nan 8.290 nan 0.000 0.543 275 G N 0.495 109.357 108.800 0.102 0.000 2.403 275 G HA2 -0.025 3.935 3.960 0.000 0.000 0.216 275 G HA3 -0.025 3.935 3.960 0.000 0.000 0.216 275 G C 1.643 176.525 174.900 -0.030 0.000 1.154 275 G CA 0.418 45.551 45.100 0.054 0.000 0.784 275 G HN 0.415 nan 8.290 nan 0.000 0.538 276 L N -1.716 119.417 121.223 -0.150 0.000 2.388 276 L HA 0.259 4.599 4.340 0.000 0.000 0.209 276 L C 1.400 177.955 176.870 -0.525 0.000 1.061 276 L CA 0.404 54.975 54.840 -0.448 0.000 0.834 276 L CB 0.388 41.969 42.059 -0.795 0.000 1.029 276 L HN 0.242 nan 8.230 nan 0.000 0.473 277 Y N -1.067 119.263 120.300 0.050 0.000 2.612 277 Y HA 0.116 4.666 4.550 0.000 0.000 0.250 277 Y C 0.279 176.206 175.900 0.045 0.000 1.175 277 Y CA -1.215 56.910 58.100 0.041 0.000 1.205 277 Y CB -0.598 37.887 38.460 0.042 0.000 1.201 277 Y HN 0.275 nan 8.280 nan 0.000 0.532 278 D N -0.601 119.883 120.400 0.139 0.000 2.730 278 D HA -0.325 4.315 4.640 0.000 0.000 0.227 278 D C 0.109 176.491 176.300 0.137 0.000 1.196 278 D CA 0.513 54.585 54.000 0.120 0.000 0.620 278 D CB -1.135 39.714 40.800 0.081 0.000 1.012 278 D HN 0.437 nan 8.370 nan 0.000 0.411 279 M N -0.259 119.446 119.600 0.175 0.000 2.248 279 M HA 0.185 4.665 4.480 0.000 0.000 0.345 279 M C -1.833 174.538 176.300 0.118 0.000 1.243 279 M CA -1.234 54.149 55.300 0.139 0.000 1.090 279 M CB 0.577 33.269 32.600 0.154 0.000 1.683 279 M HN -0.054 nan 8.290 nan 0.000 0.450 280 P HA -0.067 nan 4.420 nan 0.000 0.264 280 P C -0.305 177.061 177.300 0.109 0.000 1.183 280 P CA 0.429 63.588 63.100 0.098 0.000 0.763 280 P CB 0.377 32.117 31.700 0.066 0.000 0.807 281 H N 2.687 121.791 119.070 0.056 0.000 2.352 281 H HA -0.143 4.413 4.556 0.000 0.000 0.299 281 H C 2.043 177.364 175.328 -0.011 0.000 1.097 281 H CA 2.581 58.661 56.048 0.053 0.000 1.311 281 H CB -0.507 29.311 29.762 0.093 0.000 1.377 281 H HN 0.551 nan 8.280 nan 0.000 0.504 282 G N -0.441 108.383 108.800 0.040 0.000 2.402 282 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 282 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 282 G C 1.833 176.675 174.900 -0.096 0.000 1.162 282 G CA 0.859 45.931 45.100 -0.046 0.000 0.777 282 G HN 0.435 nan 8.290 nan 0.000 0.539 283 V N 1.029 120.912 119.914 -0.050 0.000 2.667 283 V HA 0.161 4.281 4.120 0.000 0.000 0.252 283 V C 3.014 179.070 176.094 -0.063 0.000 1.065 283 V CA 2.076 64.348 62.300 -0.047 0.000 1.083 283 V CB -0.335 31.479 31.823 -0.016 0.000 0.692 283 V HN 0.405 nan 8.190 nan 0.000 0.468 284 A N 0.130 122.902 122.820 -0.080 0.000 1.898 284 A HA -0.234 4.086 4.320 0.000 0.000 0.216 284 A C 1.939 179.427 177.584 -0.160 0.000 1.181 284 A CA 2.209 54.199 52.037 -0.079 0.000 0.620 284 A CB -0.883 18.082 19.000 -0.058 0.000 0.819 284 A HN 0.712 nan 8.150 nan 0.000 0.442 285 N N -0.021 118.503 118.700 -0.293 0.000 2.188 285 N HA -0.026 4.714 4.740 0.000 0.000 0.184 285 N C 1.898 177.290 175.510 -0.197 0.000 1.018 285 N CA 1.053 53.897 53.050 -0.343 0.000 0.858 285 N CB -0.230 37.949 38.487 -0.513 0.000 0.989 285 N HN 0.482 nan 8.380 nan 0.000 0.426 286 A N 0.434 123.164 122.820 -0.148 0.000 1.930 286 A HA -0.076 4.244 4.320 0.000 0.000 0.217 286 A C 2.270 179.815 177.584 -0.064 0.000 1.175 286 A CA 1.054 53.033 52.037 -0.097 0.000 0.627 286 A CB -0.727 18.226 19.000 -0.079 0.000 0.815 286 A HN 0.223 nan 8.150 nan 0.000 0.443 287 V N -0.883 119.004 119.914 -0.045 0.000 2.591 287 V HA -0.084 4.036 4.120 0.000 0.000 0.249 287 V C 2.143 178.277 176.094 0.067 0.000 1.053 287 V CA 1.669 63.971 62.300 0.004 0.000 1.068 287 V CB -0.289 31.540 31.823 0.009 0.000 0.689 287 V HN 0.402 nan 8.190 nan 0.000 0.462 288 L N -0.719 120.509 121.223 0.008 0.000 2.162 288 L HA 0.072 4.412 4.340 0.000 0.000 0.205 288 L C 2.183 179.058 176.870 0.008 0.000 1.086 288 L CA 1.508 56.352 54.840 0.007 0.000 0.778 288 L CB -0.957 41.042 42.059 -0.100 0.000 0.928 288 L HN 0.265 nan 8.230 nan 0.000 0.446 289 L N 0.285 121.482 121.223 -0.044 0.000 2.011 289 L HA -0.285 4.055 4.340 0.000 0.000 0.225 289 L C -0.324 176.525 176.870 -0.034 0.000 1.084 289 L CA 2.239 57.055 54.840 -0.040 0.000 0.791 289 L CB -1.284 40.742 42.059 -0.054 0.000 0.898 289 L HN 0.243 nan 8.230 nan 0.000 0.440 290 P HA -0.106 nan 4.420 nan 0.000 0.219 290 P C 0.837 177.994 177.300 -0.238 0.000 1.150 290 P CA 1.499 64.479 63.100 -0.201 0.000 0.814 290 P CB -0.077 31.420 31.700 -0.338 0.000 0.787 291 H N -1.616 117.436 119.070 -0.030 0.000 2.403 291 H HA -0.003 4.553 4.556 0.000 0.000 0.298 291 H C 1.809 177.127 175.328 -0.016 0.000 1.059 291 H CA 0.741 56.769 56.048 -0.033 0.000 1.363 291 H CB -0.763 28.965 29.762 -0.057 0.000 1.410 291 H HN -0.133 nan 8.280 nan 0.000 0.528 292 V N 0.818 120.780 119.914 0.080 0.000 2.379 292 V HA -0.209 3.911 4.120 0.000 0.000 0.245 292 V C 2.566 178.743 176.094 0.138 0.000 1.044 292 V CA 1.480 63.833 62.300 0.088 0.000 1.036 292 V CB -0.871 30.979 31.823 0.045 0.000 0.664 292 V HN 0.564 nan 8.190 nan 0.000 0.453 293 A N 0.640 123.518 122.820 0.097 0.000 1.883 293 A HA -0.295 4.025 4.320 0.000 0.000 0.217 293 A C 2.380 179.863 177.584 -0.169 0.000 1.186 293 A CA 2.304 54.410 52.037 0.115 0.000 0.624 293 A CB -0.612 18.504 19.000 0.192 0.000 0.822 293 A HN 0.528 nan 8.150 nan 0.000 0.444 294 R N -1.885 118.539 120.500 -0.126 0.000 2.091 294 R HA -0.227 4.113 4.340 0.000 0.000 0.238 294 R C 2.072 178.301 176.300 -0.119 0.000 1.136 294 R CA 2.159 58.159 56.100 -0.167 0.000 0.959 294 R CB -0.635 29.620 30.300 -0.075 0.000 0.856 294 R HN 0.617 nan 8.270 nan 0.000 0.437 295 Y N 1.168 121.397 120.300 -0.118 0.000 2.181 295 Y HA -0.140 4.410 4.550 0.000 0.000 0.288 295 Y C 1.513 177.346 175.900 -0.111 0.000 1.146 295 Y CA 1.924 59.974 58.100 -0.083 0.000 1.164 295 Y CB -0.145 38.300 38.460 -0.024 0.000 0.982 295 Y HN 0.180 nan 8.280 nan 0.000 0.515 296 N N 0.666 119.342 118.700 -0.040 0.000 2.459 296 N HA -0.128 4.612 4.740 0.000 0.000 0.181 296 N C 1.904 177.313 175.510 -0.168 0.000 1.046 296 N CA 0.866 53.874 53.050 -0.070 0.000 0.904 296 N CB -0.454 38.142 38.487 0.181 0.000 0.964 296 N HN 0.479 nan 8.380 nan 0.000 0.444 297 L N 1.351 122.283 121.223 -0.485 0.000 2.010 297 L HA -0.221 4.120 4.340 0.000 0.000 0.219 297 L C 1.943 178.677 176.870 -0.227 0.000 1.077 297 L CA 1.501 55.954 54.840 -0.645 0.000 0.773 297 L CB -0.347 41.355 42.059 -0.594 0.000 0.892 297 L HN 0.196 nan 8.230 nan 0.000 0.436 298 I N -3.011 117.433 120.570 -0.211 0.000 2.850 298 I HA -0.113 4.057 4.170 0.000 0.000 0.266 298 I C 2.254 178.315 176.117 -0.094 0.000 1.257 298 I CA 1.261 62.475 61.300 -0.142 0.000 1.465 298 I CB -0.657 37.244 38.000 -0.165 0.000 1.091 298 I HN 0.162 nan 8.210 nan 0.000 0.467 299 A N 0.904 123.677 122.820 -0.078 0.000 2.016 299 A HA 0.010 4.330 4.320 0.000 0.000 0.217 299 A C 1.110 178.701 177.584 0.012 0.000 1.162 299 A CA 0.997 53.011 52.037 -0.038 0.000 0.662 299 A CB -0.269 18.706 19.000 -0.042 0.000 0.812 299 A HN 0.555 nan 8.150 nan 0.000 0.450 300 N N -1.737 117.011 118.700 0.079 0.000 2.946 300 N HA 0.195 4.935 4.740 0.000 0.000 0.213 300 N C -2.771 172.862 175.510 0.206 0.000 1.440 300 N CA -0.953 52.156 53.050 0.098 0.000 0.745 300 N CB 0.906 39.420 38.487 0.045 0.000 1.471 300 N HN -0.163 nan 8.380 nan 0.000 0.569 301 P HA -0.090 nan 4.420 nan 0.000 0.215 301 P C 0.855 178.242 177.300 0.145 0.000 1.153 301 P CA 1.296 64.470 63.100 0.123 0.000 0.853 301 P CB 0.643 32.366 31.700 0.039 0.000 0.788 302 E N -0.149 120.100 120.200 0.081 0.000 2.085 302 E HA -0.180 4.170 4.350 0.000 0.000 0.194 302 E C 1.875 178.514 176.600 0.065 0.000 0.994 302 E CA 1.332 57.767 56.400 0.057 0.000 0.801 302 E CB -0.632 29.080 29.700 0.020 0.000 0.743 302 E HN 0.256 nan 8.360 nan 0.000 0.453 303 K N -0.813 119.602 120.400 0.026 0.000 2.288 303 K HA -0.010 4.310 4.320 0.000 0.000 0.201 303 K C 1.573 178.171 176.600 -0.002 0.000 1.048 303 K CA 0.494 56.759 56.287 -0.037 0.000 0.956 303 K CB -0.040 32.261 32.500 -0.331 0.000 0.746 303 K HN 0.130 nan 8.250 nan 0.000 0.461 304 F N 0.592 120.578 119.950 0.060 0.000 2.367 304 F HA -0.048 4.479 4.527 0.000 0.000 0.298 304 F C 2.300 178.128 175.800 0.048 0.000 1.094 304 F CA 0.661 58.696 58.000 0.058 0.000 1.409 304 F CB -0.098 38.915 39.000 0.021 0.000 1.064 304 F HN -0.001 nan 8.300 nan 0.000 0.528 305 A N -0.045 122.891 122.820 0.194 0.000 1.933 305 A HA -0.175 4.146 4.320 0.000 0.000 0.218 305 A C 1.935 179.570 177.584 0.084 0.000 1.175 305 A CA 1.963 54.068 52.037 0.113 0.000 0.628 305 A CB -0.644 18.404 19.000 0.081 0.000 0.814 305 A HN 0.234 nan 8.150 nan 0.000 0.444 306 D N 0.303 120.761 120.400 0.095 0.000 2.084 306 D HA -0.133 4.507 4.640 0.000 0.000 0.194 306 D C 1.905 178.212 176.300 0.011 0.000 0.990 306 D CA 1.326 55.370 54.000 0.073 0.000 0.826 306 D CB -0.501 40.406 40.800 0.179 0.000 0.971 306 D HN 0.505 nan 8.370 nan 0.000 0.453 307 I N 1.593 122.172 120.570 0.015 0.000 2.113 307 I HA -0.359 3.811 4.170 0.000 0.000 0.242 307 I C 2.562 178.678 176.117 -0.001 0.000 1.057 307 I CA 1.528 62.808 61.300 -0.034 0.000 1.314 307 I CB -0.383 37.603 38.000 -0.022 0.000 1.022 307 I HN -0.057 nan 8.210 nan 0.000 0.408 308 A N 0.057 122.904 122.820 0.046 0.000 1.883 308 A HA -0.304 4.016 4.320 0.000 0.000 0.217 308 A C 2.321 179.910 177.584 0.008 0.000 1.186 308 A CA 2.231 54.289 52.037 0.036 0.000 0.624 308 A CB -0.758 18.274 19.000 0.053 0.000 0.822 308 A HN 0.533 nan 8.150 nan 0.000 0.444 309 E N -0.902 119.301 120.200 0.004 0.000 2.077 309 E HA -0.161 4.189 4.350 0.000 0.000 0.193 309 E C 1.673 178.255 176.600 -0.030 0.000 0.989 309 E CA 0.927 57.321 56.400 -0.010 0.000 0.800 309 E CB -0.100 29.596 29.700 -0.006 0.000 0.746 309 E HN 0.378 nan 8.360 nan 0.000 0.452 310 L N 0.261 121.454 121.223 -0.050 0.000 2.275 310 L HA -0.066 4.274 4.340 0.000 0.000 0.215 310 L C 1.925 178.758 176.870 -0.062 0.000 1.119 310 L CA 1.448 56.242 54.840 -0.076 0.000 0.790 310 L CB -0.384 41.598 42.059 -0.128 0.000 0.919 310 L HN 0.300 nan 8.230 nan 0.000 0.443 311 M N -1.726 117.848 119.600 -0.043 0.000 2.505 311 M HA 0.230 4.710 4.480 0.000 0.000 0.230 311 M C 1.283 177.567 176.300 -0.025 0.000 1.153 311 M CA 0.621 55.901 55.300 -0.033 0.000 0.997 311 M CB 0.094 32.682 32.600 -0.021 0.000 1.606 311 M HN 0.357 nan 8.290 nan 0.000 0.481 312 G N 0.290 109.074 108.800 -0.026 0.000 2.175 312 G HA2 -0.165 3.795 3.960 0.000 0.000 0.244 312 G HA3 -0.165 3.795 3.960 0.000 0.000 0.244 312 G C -0.130 174.761 174.900 -0.014 0.000 0.982 312 G CA -0.348 44.739 45.100 -0.022 0.000 0.641 312 G HN 0.428 nan 8.290 nan 0.000 0.527 313 E N 0.669 120.863 120.200 -0.010 0.000 2.383 313 E HA 0.207 4.557 4.350 0.000 0.000 0.264 313 E C 0.132 176.730 176.600 -0.003 0.000 1.050 313 E CA -0.537 55.861 56.400 -0.004 0.000 0.896 313 E CB 0.678 30.380 29.700 0.002 0.000 0.982 313 E HN 0.265 nan 8.360 nan 0.000 0.424 314 N N 2.787 121.486 118.700 -0.002 0.000 2.422 314 N HA 0.056 4.796 4.740 0.000 0.000 0.264 314 N C -0.012 175.499 175.510 0.002 0.000 1.063 314 N CA -0.158 52.891 53.050 -0.001 0.000 0.959 314 N CB 0.440 38.925 38.487 -0.002 0.000 1.087 314 N HN 0.301 nan 8.380 nan 0.000 0.483 315 I N 2.542 123.114 120.570 0.003 0.000 4.082 315 I HA 0.001 4.172 4.170 0.000 0.000 0.337 315 I C 1.661 177.781 176.117 0.005 0.000 1.352 315 I CA 0.232 61.536 61.300 0.007 0.000 1.097 315 I CB -0.966 37.041 38.000 0.011 0.000 1.048 315 I HN 0.441 nan 8.210 nan 0.000 0.393 316 T N 1.412 115.968 114.554 0.003 0.000 2.570 316 T HA -0.201 4.149 4.350 0.000 0.000 0.266 316 T C 1.667 176.369 174.700 0.002 0.000 1.071 316 T CA 2.117 64.218 62.100 0.002 0.000 1.172 316 T CB -0.484 68.384 68.868 0.000 0.000 0.864 316 T HN 0.491 nan 8.240 nan 0.000 0.421 317 G N 0.673 109.474 108.800 0.002 0.000 3.233 317 G HA2 0.438 4.398 3.960 0.000 0.000 0.227 317 G HA3 0.438 4.398 3.960 0.000 0.000 0.227 317 G C 0.139 175.040 174.900 0.002 0.000 1.175 317 G CA -0.218 44.883 45.100 0.001 0.000 0.781 317 G HN 0.377 nan 8.290 nan 0.000 0.542 318 L N 1.468 122.693 121.223 0.004 0.000 2.322 318 L HA 0.425 4.765 4.340 0.000 0.000 0.279 318 L C 0.837 177.710 176.870 0.006 0.000 1.036 318 L CA -0.928 53.915 54.840 0.005 0.000 0.807 318 L CB 1.780 43.843 42.059 0.006 0.000 1.226 318 L HN 0.114 nan 8.230 nan 0.000 0.433 319 S N -0.022 115.681 115.700 0.004 0.000 2.573 319 S HA 0.029 4.499 4.470 0.000 0.000 0.277 319 S C 1.136 175.741 174.600 0.009 0.000 1.346 319 S CA -0.263 57.940 58.200 0.004 0.000 1.034 319 S CB 0.985 64.185 63.200 0.000 0.000 0.879 319 S HN 0.693 nan 8.310 nan 0.000 0.528 320 T N 2.439 117.000 114.554 0.011 0.000 2.721 320 T HA -0.162 4.188 4.350 0.000 0.000 0.268 320 T C 1.623 176.335 174.700 0.021 0.000 1.038 320 T CA 2.050 64.162 62.100 0.020 0.000 1.145 320 T CB -0.667 68.213 68.868 0.020 0.000 0.858 320 T HN 0.560 nan 8.240 nan 0.000 0.459 321 L N 0.511 121.738 121.223 0.007 0.000 2.072 321 L HA -0.050 4.290 4.340 0.000 0.000 0.205 321 L C 2.507 179.374 176.870 -0.006 0.000 1.079 321 L CA 1.112 55.949 54.840 -0.005 0.000 0.752 321 L CB -0.479 41.570 42.059 -0.016 0.000 0.906 321 L HN 0.085 nan 8.230 nan 0.000 0.436 322 D N 0.203 120.602 120.400 -0.002 0.000 2.144 322 D HA -0.124 4.516 4.640 0.000 0.000 0.200 322 D C 2.251 178.556 176.300 0.007 0.000 0.978 322 D CA 1.373 55.372 54.000 -0.001 0.000 0.833 322 D CB -0.055 40.744 40.800 -0.001 0.000 0.961 322 D HN 0.284 nan 8.370 nan 0.000 0.470 323 A N 1.054 123.884 122.820 0.017 0.000 1.877 323 A HA -0.083 4.237 4.320 0.000 0.000 0.216 323 A C 2.318 179.931 177.584 0.049 0.000 1.186 323 A CA 2.329 54.384 52.037 0.030 0.000 0.620 323 A CB -0.842 18.178 19.000 0.033 0.000 0.822 323 A HN 0.233 nan 8.150 nan 0.000 0.443 324 A N -0.787 122.066 122.820 0.055 0.000 1.902 324 A HA -0.169 4.151 4.320 0.000 0.000 0.217 324 A C 1.964 179.565 177.584 0.027 0.000 1.181 324 A CA 1.762 53.849 52.037 0.084 0.000 0.623 324 A CB -0.491 18.544 19.000 0.058 0.000 0.818 324 A HN 0.452 nan 8.150 nan 0.000 0.443 325 E N 0.280 120.474 120.200 -0.009 0.000 2.097 325 E HA -0.202 4.148 4.350 0.000 0.000 0.196 325 E C 1.897 178.493 176.600 -0.007 0.000 1.000 325 E CA 1.321 57.705 56.400 -0.027 0.000 0.804 325 E CB -0.256 29.429 29.700 -0.024 0.000 0.740 325 E HN 0.625 nan 8.360 nan 0.000 0.454 326 K N -0.097 120.311 120.400 0.012 0.000 2.211 326 K HA -0.051 4.269 4.320 0.000 0.000 0.203 326 K C 2.048 178.665 176.600 0.029 0.000 1.050 326 K CA 0.768 57.065 56.287 0.015 0.000 0.945 326 K CB -0.027 32.483 32.500 0.016 0.000 0.732 326 K HN 0.036 nan 8.250 nan 0.000 0.451 327 A N 1.836 124.696 122.820 0.066 0.000 1.877 327 A HA -0.163 4.157 4.320 0.000 0.000 0.216 327 A C 2.003 179.631 177.584 0.073 0.000 1.186 327 A CA 1.204 53.304 52.037 0.105 0.000 0.620 327 A CB -0.381 18.765 19.000 0.244 0.000 0.822 327 A HN 0.081 nan 8.150 nan 0.000 0.443 328 I N 0.283 120.874 120.570 0.036 0.000 2.163 328 I HA -0.258 3.912 4.170 0.000 0.000 0.243 328 I C 2.905 179.000 176.117 -0.037 0.000 1.085 328 I CA 1.508 62.794 61.300 -0.022 0.000 1.347 328 I CB -1.845 36.107 38.000 -0.080 0.000 1.044 328 I HN 0.353 nan 8.210 nan 0.000 0.408 329 A N 0.930 123.734 122.820 -0.026 0.000 1.902 329 A HA -0.079 4.241 4.320 0.000 0.000 0.217 329 A C 2.587 180.158 177.584 -0.022 0.000 1.181 329 A CA 2.043 54.064 52.037 -0.027 0.000 0.623 329 A CB -0.801 18.188 19.000 -0.018 0.000 0.818 329 A HN 0.426 nan 8.150 nan 0.000 0.443 330 A N -0.042 122.773 122.820 -0.008 0.000 1.902 330 A HA -0.068 4.253 4.320 0.000 0.000 0.217 330 A C 2.119 179.694 177.584 -0.015 0.000 1.181 330 A CA 1.519 53.551 52.037 -0.007 0.000 0.623 330 A CB -0.587 18.414 19.000 0.003 0.000 0.818 330 A HN 0.499 nan 8.150 nan 0.000 0.443 331 I N -1.193 119.370 120.570 -0.012 0.000 2.252 331 I HA -0.192 3.978 4.170 0.000 0.000 0.245 331 I C 2.716 178.804 176.117 -0.047 0.000 1.102 331 I CA 1.737 63.023 61.300 -0.023 0.000 1.385 331 I CB -0.478 37.516 38.000 -0.010 0.000 1.064 331 I HN 0.365 nan 8.210 nan 0.000 0.414 332 T N 0.410 114.927 114.554 -0.062 0.000 2.833 332 T HA -0.191 4.160 4.350 0.000 0.000 0.269 332 T C 2.133 176.799 174.700 -0.057 0.000 1.054 332 T CA 1.354 63.406 62.100 -0.081 0.000 1.135 332 T CB -0.129 68.676 68.868 -0.104 0.000 0.869 332 T HN 0.221 nan 8.240 nan 0.000 0.466 333 R N -0.052 120.423 120.500 -0.041 0.000 2.062 333 R HA -0.027 4.313 4.340 0.000 0.000 0.231 333 R C 2.474 178.756 176.300 -0.030 0.000 1.136 333 R CA 1.508 57.589 56.100 -0.031 0.000 0.948 333 R CB -0.738 29.549 30.300 -0.022 0.000 0.845 333 R HN 0.422 nan 8.270 nan 0.000 0.430 334 L N 0.847 122.053 121.223 -0.028 0.000 2.013 334 L HA -0.205 4.135 4.340 0.000 0.000 0.212 334 L C 2.378 179.230 176.870 -0.030 0.000 1.073 334 L CA 2.336 57.161 54.840 -0.025 0.000 0.753 334 L CB -0.955 41.090 42.059 -0.023 0.000 0.890 334 L HN 0.125 nan 8.230 nan 0.000 0.432 335 S N -1.147 114.529 115.700 -0.040 0.000 2.370 335 S HA -0.242 4.228 4.470 0.000 0.000 0.226 335 S C 1.983 176.555 174.600 -0.046 0.000 1.033 335 S CA 1.945 60.117 58.200 -0.047 0.000 1.011 335 S CB -0.259 62.905 63.200 -0.061 0.000 0.852 335 S HN 0.543 nan 8.310 nan 0.000 0.457 336 M N 0.638 120.210 119.600 -0.047 0.000 2.175 336 M HA -0.071 4.409 4.480 0.000 0.000 0.264 336 M C 1.659 177.941 176.300 -0.030 0.000 1.063 336 M CA 1.291 56.565 55.300 -0.043 0.000 1.119 336 M CB -0.602 31.974 32.600 -0.041 0.000 1.377 336 M HN 0.201 nan 8.290 nan 0.000 0.415 337 D N 1.077 121.462 120.400 -0.025 0.000 2.178 337 D HA -0.085 4.555 4.640 0.000 0.000 0.201 337 D C 1.620 177.910 176.300 -0.016 0.000 0.980 337 D CA 1.156 55.145 54.000 -0.018 0.000 0.842 337 D CB -0.235 40.556 40.800 -0.015 0.000 0.948 337 D HN 0.562 nan 8.370 nan 0.000 0.472 338 I N -3.657 116.901 120.570 -0.019 0.000 3.855 338 I HA 0.378 4.548 4.170 0.000 0.000 0.327 338 I C 0.982 177.088 176.117 -0.018 0.000 1.359 338 I CA 0.110 61.400 61.300 -0.016 0.000 1.142 338 I CB -0.054 37.937 38.000 -0.015 0.000 1.041 338 I HN -0.050 nan 8.210 nan 0.000 0.403 339 G N 2.199 110.986 108.800 -0.022 0.000 2.176 339 G HA2 -0.205 3.756 3.960 0.000 0.000 0.252 339 G HA3 -0.205 3.756 3.960 0.000 0.000 0.252 339 G C 0.056 174.939 174.900 -0.028 0.000 1.024 339 G CA -0.130 44.956 45.100 -0.023 0.000 0.755 339 G HN 0.390 nan 8.290 nan 0.000 0.507 340 I N 1.831 122.380 120.570 -0.035 0.000 2.556 340 I HA 0.195 4.365 4.170 0.000 0.000 0.284 340 I C -1.252 174.832 176.117 -0.054 0.000 1.114 340 I CA -2.553 58.722 61.300 -0.042 0.000 1.418 340 I CB 0.300 38.272 38.000 -0.047 0.000 1.394 340 I HN 0.011 nan 8.210 nan 0.000 0.552 341 P HA 0.048 nan 4.420 nan 0.000 0.267 341 P C -0.115 177.123 177.300 -0.102 0.000 1.205 341 P CA -0.185 62.877 63.100 -0.063 0.000 0.765 341 P CB 0.781 32.456 31.700 -0.043 0.000 0.828 342 Q N 1.071 120.757 119.800 -0.190 0.000 2.392 342 Q HA 0.039 4.379 4.340 0.000 0.000 0.203 342 Q C -0.023 175.681 176.000 -0.493 0.000 0.917 342 Q CA 0.789 56.384 55.803 -0.347 0.000 0.939 342 Q CB 0.077 28.530 28.738 -0.475 0.000 1.063 342 Q HN 0.703 nan 8.270 nan 0.000 0.516 343 H N -0.741 118.299 119.070 -0.049 0.000 2.689 343 H HA 0.257 4.813 4.556 0.000 0.000 0.346 343 H C 0.685 175.926 175.328 -0.145 0.000 1.037 343 H CA -0.443 55.537 56.048 -0.113 0.000 1.234 343 H CB 1.715 31.366 29.762 -0.184 0.000 1.572 343 H HN -0.146 nan 8.280 nan 0.000 0.524 344 L N 1.421 122.650 121.223 0.009 0.000 2.265 344 L HA -0.124 4.217 4.340 0.000 0.000 0.215 344 L C 2.625 179.410 176.870 -0.142 0.000 1.117 344 L CA 1.017 55.865 54.840 0.014 0.000 0.782 344 L CB -0.193 42.011 42.059 0.241 0.000 0.914 344 L HN 0.603 nan 8.230 nan 0.000 0.441 345 R N 0.343 120.527 120.500 -0.527 0.000 2.127 345 R HA -0.176 4.164 4.340 0.000 0.000 0.238 345 R C 1.258 177.398 176.300 -0.266 0.000 1.134 345 R CA 1.607 57.294 56.100 -0.688 0.000 0.975 345 R CB -0.014 29.636 30.300 -1.082 0.000 0.865 345 R HN 0.396 nan 8.270 nan 0.000 0.447 346 D N -0.314 119.983 120.400 -0.172 0.000 2.350 346 D HA -0.023 4.617 4.640 0.000 0.000 0.213 346 D C 0.757 177.009 176.300 -0.081 0.000 1.031 346 D CA 0.254 54.197 54.000 -0.096 0.000 0.861 346 D CB 0.480 41.250 40.800 -0.050 0.000 0.926 346 D HN 0.172 nan 8.370 nan 0.000 0.520 347 L N -0.133 121.031 121.223 -0.099 0.000 2.653 347 L HA 0.257 4.597 4.340 0.000 0.000 0.231 347 L C 1.524 178.286 176.870 -0.180 0.000 1.153 347 L CA 0.335 55.111 54.840 -0.107 0.000 0.933 347 L CB -0.573 41.433 42.059 -0.088 0.000 1.175 347 L HN 0.077 nan 8.230 nan 0.000 0.473 348 G N -0.321 108.374 108.800 -0.175 0.000 2.141 348 G HA2 -0.246 3.714 3.960 0.000 0.000 0.242 348 G HA3 -0.246 3.714 3.960 0.000 0.000 0.242 348 G C 0.380 175.054 174.900 -0.377 0.000 0.982 348 G CA 0.244 45.226 45.100 -0.197 0.000 0.662 348 G HN 0.144 nan 8.290 nan 0.000 0.527 349 V N 0.238 119.907 119.914 -0.408 0.000 2.811 349 V HA 0.435 4.556 4.120 0.000 0.000 0.302 349 V C 0.825 176.917 176.094 -0.003 0.000 1.063 349 V CA 0.315 62.370 62.300 -0.409 0.000 1.088 349 V CB 1.443 33.217 31.823 -0.083 0.000 0.982 349 V HN 0.361 nan 8.190 nan 0.000 0.485 350 K N 2.222 122.611 120.400 -0.019 0.000 2.208 350 K HA 0.415 4.735 4.320 0.000 0.000 0.247 350 K C 0.683 176.889 176.600 -0.658 0.000 0.953 350 K CA -0.623 55.561 56.287 -0.171 0.000 0.837 350 K CB 2.021 34.468 32.500 -0.089 0.000 1.131 350 K HN 0.641 nan 8.250 nan 0.000 0.431 351 E N -0.048 119.632 120.200 -0.867 0.000 2.107 351 E HA -0.143 4.207 4.350 0.000 0.000 0.191 351 E C 1.359 177.369 176.600 -0.984 0.000 0.982 351 E CA 1.577 57.134 56.400 -1.404 0.000 0.809 351 E CB 0.041 29.200 29.700 -0.902 0.000 0.756 351 E HN 0.721 nan 8.360 nan 0.000 0.459 352 T N -0.502 113.743 114.554 -0.514 0.000 3.051 352 T HA -0.082 4.268 4.350 0.000 0.000 0.269 352 T C 1.033 175.594 174.700 -0.232 0.000 1.127 352 T CA 0.810 62.736 62.100 -0.289 0.000 1.107 352 T CB -0.050 68.707 68.868 -0.184 0.000 0.898 352 T HN -0.086 nan 8.240 nan 0.000 0.517 353 D N 0.201 120.412 120.400 -0.314 0.000 2.349 353 D HA 0.168 4.808 4.640 0.000 0.000 0.224 353 D C 1.109 177.381 176.300 -0.048 0.000 1.029 353 D CA -0.011 53.897 54.000 -0.152 0.000 0.879 353 D CB -0.218 40.519 40.800 -0.104 0.000 0.906 353 D HN 0.322 nan 8.370 nan 0.000 0.528 354 F N 1.003 120.855 119.950 -0.163 0.000 2.075 354 F HA -0.010 4.517 4.527 0.000 0.000 0.297 354 F C -0.361 175.402 175.800 -0.062 0.000 1.113 354 F CA 0.207 58.087 58.000 -0.200 0.000 1.218 354 F CB -2.136 36.793 39.000 -0.119 0.000 0.984 354 F HN 0.054 nan 8.300 nan 0.000 0.472 355 P HA -0.243 nan 4.420 nan 0.000 0.215 355 P C 1.684 179.053 177.300 0.115 0.000 1.157 355 P CA 1.659 64.833 63.100 0.123 0.000 0.874 355 P CB -0.354 31.401 31.700 0.091 0.000 0.790 356 Y N -0.550 119.753 120.300 0.004 0.000 2.163 356 Y HA -0.153 4.398 4.550 0.000 0.000 0.288 356 Y C 2.372 178.274 175.900 0.003 0.000 1.136 356 Y CA 1.669 59.765 58.100 -0.008 0.000 1.147 356 Y CB -0.821 37.618 38.460 -0.035 0.000 0.987 356 Y HN -0.207 nan 8.280 nan 0.000 0.509 357 M N -0.402 119.210 119.600 0.021 0.000 2.159 357 M HA -0.224 4.256 4.480 0.000 0.000 0.263 357 M C 2.424 178.754 176.300 0.050 0.000 1.063 357 M CA 1.622 56.897 55.300 -0.041 0.000 1.110 357 M CB -0.441 32.053 32.600 -0.175 0.000 1.374 357 M HN 0.477 nan 8.290 nan 0.000 0.411 358 A N -0.109 122.778 122.820 0.112 0.000 1.877 358 A HA -0.223 4.097 4.320 0.000 0.000 0.216 358 A C 2.010 179.564 177.584 -0.050 0.000 1.186 358 A CA 1.916 54.004 52.037 0.085 0.000 0.620 358 A CB -0.809 18.241 19.000 0.084 0.000 0.822 358 A HN 0.552 nan 8.150 nan 0.000 0.443 359 E N -0.952 119.194 120.200 -0.090 0.000 2.110 359 E HA -0.185 4.165 4.350 0.000 0.000 0.193 359 E C 1.944 178.453 176.600 -0.152 0.000 0.988 359 E CA 1.341 57.670 56.400 -0.118 0.000 0.804 359 E CB -0.144 29.480 29.700 -0.126 0.000 0.745 359 E HN 0.498 nan 8.360 nan 0.000 0.458 360 M N -0.018 119.442 119.600 -0.234 0.000 2.200 360 M HA -0.030 4.450 4.480 0.000 0.000 0.265 360 M C 2.410 178.663 176.300 -0.079 0.000 1.066 360 M CA 1.043 56.232 55.300 -0.185 0.000 1.127 360 M CB -0.833 31.599 32.600 -0.280 0.000 1.379 360 M HN 0.135 nan 8.290 nan 0.000 0.420 361 A N 0.444 123.221 122.820 -0.071 0.000 1.908 361 A HA -0.179 4.141 4.320 0.000 0.000 0.218 361 A C 2.265 179.770 177.584 -0.131 0.000 1.181 361 A CA 1.431 53.422 52.037 -0.077 0.000 0.627 361 A CB -0.979 17.956 19.000 -0.108 0.000 0.818 361 A HN 0.470 nan 8.150 nan 0.000 0.445 362 L N -0.833 120.302 121.223 -0.147 0.000 2.141 362 L HA -0.101 4.240 4.340 0.000 0.000 0.209 362 L C 2.187 179.040 176.870 -0.029 0.000 1.094 362 L CA 1.708 56.474 54.840 -0.123 0.000 0.763 362 L CB -0.164 41.830 42.059 -0.108 0.000 0.908 362 L HN 0.280 nan 8.230 nan 0.000 0.437 363 K N -0.595 119.798 120.400 -0.012 0.000 2.366 363 K HA -0.058 4.262 4.320 0.000 0.000 0.198 363 K C 0.413 177.059 176.600 0.077 0.000 1.044 363 K CA -0.028 56.281 56.287 0.036 0.000 0.973 363 K CB -0.147 32.364 32.500 0.020 0.000 0.767 363 K HN 0.355 nan 8.250 nan 0.000 0.475 364 D N 0.328 120.772 120.400 0.074 0.000 2.455 364 D HA -0.053 4.587 4.640 0.000 0.000 0.241 364 D C 0.906 177.304 176.300 0.164 0.000 1.138 364 D CA 0.224 54.300 54.000 0.128 0.000 0.877 364 D CB 1.321 42.207 40.800 0.144 0.000 1.187 364 D HN 0.243 nan 8.370 nan 0.000 0.451 365 G N 3.601 112.510 108.800 0.182 0.000 2.586 365 G HA2 -0.237 3.723 3.960 0.000 0.000 0.215 365 G HA3 -0.237 3.723 3.960 0.000 0.000 0.215 365 G C 1.284 176.313 174.900 0.215 0.000 1.128 365 G CA 0.270 45.488 45.100 0.196 0.000 0.774 365 G HN 0.594 nan 8.290 nan 0.000 0.543 366 N N 0.213 119.039 118.700 0.210 0.000 2.416 366 N HA 0.158 4.898 4.740 0.000 0.000 0.177 366 N C 2.391 178.048 175.510 0.246 0.000 1.036 366 N CA 0.520 53.693 53.050 0.204 0.000 0.901 366 N CB 0.028 38.616 38.487 0.168 0.000 0.976 366 N HN 0.281 nan 8.380 nan 0.000 0.444 367 A N 0.325 123.295 122.820 0.251 0.000 1.972 367 A HA -0.092 4.228 4.320 0.000 0.000 0.219 367 A C 1.717 179.491 177.584 0.317 0.000 1.169 367 A CA 0.895 53.123 52.037 0.319 0.000 0.635 367 A CB -0.762 18.341 19.000 0.172 0.000 0.810 367 A HN 0.371 nan 8.150 nan 0.000 0.446 368 F N 0.934 120.988 119.950 0.173 0.000 2.604 368 F HA -0.096 4.431 4.527 0.000 0.000 0.298 368 F C 2.252 178.116 175.800 0.108 0.000 1.131 368 F CA 1.185 59.265 58.000 0.132 0.000 1.457 368 F CB 0.313 39.376 39.000 0.105 0.000 1.095 368 F HN 0.350 nan 8.300 nan 0.000 0.574 369 S N -1.877 114.015 115.700 0.321 0.000 2.540 369 S HA 0.020 4.490 4.470 0.000 0.000 0.218 369 S C 0.556 175.234 174.600 0.130 0.000 0.977 369 S CA -0.572 57.762 58.200 0.223 0.000 0.918 369 S CB -0.581 62.736 63.200 0.196 0.000 0.806 369 S HN 0.286 nan 8.310 nan 0.000 0.496 370 N N 3.401 122.152 118.700 0.084 0.000 2.454 370 N HA 0.079 4.819 4.740 0.000 0.000 0.260 370 N C -1.657 173.788 175.510 -0.109 0.000 1.218 370 N CA -0.983 52.022 53.050 -0.076 0.000 0.904 370 N CB 1.198 39.454 38.487 -0.386 0.000 1.065 370 N HN 0.113 nan 8.380 nan 0.000 0.462 371 P HA -0.060 nan 4.420 nan 0.000 0.230 371 P C -0.016 177.224 177.300 -0.100 0.000 1.158 371 P CA 0.928 63.995 63.100 -0.054 0.000 0.769 371 P CB 0.324 32.013 31.700 -0.018 0.000 0.807 372 R N 0.794 121.183 120.500 -0.185 0.000 2.393 372 R HA 0.280 4.620 4.340 0.000 0.000 0.315 372 R C -0.090 176.094 176.300 -0.193 0.000 0.952 372 R CA -0.699 55.284 56.100 -0.196 0.000 0.842 372 R CB 0.916 31.041 30.300 -0.292 0.000 1.163 372 R HN -0.239 nan 8.270 nan 0.000 0.450 373 K N 3.302 123.650 120.400 -0.086 0.000 2.310 373 K HA 0.243 4.563 4.320 0.000 0.000 0.290 373 K C -0.590 176.071 176.600 0.101 0.000 1.077 373 K CA -0.068 56.212 56.287 -0.011 0.000 0.922 373 K CB 1.018 33.496 32.500 -0.036 0.000 1.057 373 K HN 0.823 nan 8.250 nan 0.000 0.479 374 G N 2.609 111.576 108.800 0.278 0.000 3.016 374 G HA2 0.348 4.308 3.960 0.000 0.000 0.270 374 G HA3 0.348 4.308 3.960 0.000 0.000 0.270 374 G C -0.936 174.073 174.900 0.182 0.000 1.352 374 G CA -0.822 44.471 45.100 0.321 0.000 1.060 374 G HN 0.825 nan 8.290 nan 0.000 0.538 375 N N -2.014 116.758 118.700 0.121 0.000 3.038 375 N HA 0.247 4.987 4.740 0.000 0.000 0.307 375 N C 0.231 175.740 175.510 -0.000 0.000 1.441 375 N CA -0.637 52.439 53.050 0.044 0.000 0.772 375 N CB 2.137 40.648 38.487 0.040 0.000 1.651 375 N HN 0.393 nan 8.380 nan 0.000 0.593 376 E N 0.064 120.258 120.200 -0.010 0.000 2.110 376 E HA -0.208 4.142 4.350 0.000 0.000 0.193 376 E C 1.498 178.098 176.600 -0.001 0.000 0.988 376 E CA 1.723 58.113 56.400 -0.017 0.000 0.804 376 E CB -0.035 29.662 29.700 -0.005 0.000 0.745 376 E HN 0.475 nan 8.360 nan 0.000 0.458 377 Q N 0.726 120.535 119.800 0.014 0.000 2.096 377 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 377 Q C 1.844 177.850 176.000 0.010 0.000 0.982 377 Q CA 1.463 57.280 55.803 0.022 0.000 0.850 377 Q CB -0.052 28.704 28.738 0.030 0.000 0.901 377 Q HN 0.293 nan 8.270 nan 0.000 0.422 378 E N -0.134 120.074 120.200 0.014 0.000 2.106 378 E HA -0.108 4.242 4.350 0.000 0.000 0.192 378 E C 1.853 178.364 176.600 -0.147 0.000 0.984 378 E CA 0.787 57.192 56.400 0.008 0.000 0.806 378 E CB -0.033 29.749 29.700 0.137 0.000 0.750 378 E HN 0.341 nan 8.360 nan 0.000 0.458 379 I N 0.788 121.248 120.570 -0.183 0.000 2.286 379 I HA -0.194 3.976 4.170 0.000 0.000 0.245 379 I C 2.420 178.403 176.117 -0.224 0.000 1.104 379 I CA 0.713 61.820 61.300 -0.322 0.000 1.397 379 I CB -0.155 37.635 38.000 -0.350 0.000 1.072 379 I HN 0.070 nan 8.210 nan 0.000 0.417 380 A N 0.685 123.483 122.820 -0.036 0.000 2.019 380 A HA -0.112 4.208 4.320 0.000 0.000 0.219 380 A C 2.481 180.011 177.584 -0.091 0.000 1.164 380 A CA 1.647 53.717 52.037 0.055 0.000 0.644 380 A CB -0.632 18.432 19.000 0.107 0.000 0.805 380 A HN 0.427 nan 8.150 nan 0.000 0.449 381 A N -0.087 122.676 122.820 -0.095 0.000 1.969 381 A HA 0.009 4.330 4.320 0.000 0.000 0.218 381 A C 2.026 179.516 177.584 -0.156 0.000 1.169 381 A CA 1.327 53.312 52.037 -0.087 0.000 0.635 381 A CB -0.493 18.489 19.000 -0.029 0.000 0.810 381 A HN 0.510 nan 8.150 nan 0.000 0.445 382 I N -2.021 118.394 120.570 -0.259 0.000 2.353 382 I HA -0.163 4.007 4.170 0.000 0.000 0.248 382 I C 2.089 177.972 176.117 -0.391 0.000 1.119 382 I CA 0.902 62.010 61.300 -0.319 0.000 1.417 382 I CB -0.386 37.351 38.000 -0.439 0.000 1.078 382 I HN 0.224 nan 8.210 nan 0.000 0.421 383 F N 1.209 120.867 119.950 -0.487 0.000 2.126 383 F HA -0.209 4.318 4.527 0.000 0.000 0.299 383 F C 2.713 178.029 175.800 -0.807 0.000 1.096 383 F CA 1.514 59.045 58.000 -0.780 0.000 1.255 383 F CB -0.621 37.541 39.000 -1.396 0.000 0.997 383 F HN -0.077 nan 8.300 nan 0.000 0.479 384 R N -0.047 120.169 120.500 -0.472 0.000 2.115 384 R HA -0.129 4.212 4.340 0.000 0.000 0.230 384 R C 2.072 178.378 176.300 0.009 0.000 1.111 384 R CA 1.159 57.197 56.100 -0.103 0.000 0.976 384 R CB -0.135 30.160 30.300 -0.008 0.000 0.870 384 R HN 0.331 nan 8.270 nan 0.000 0.445 385 Q N -1.104 118.626 119.800 -0.117 0.000 2.187 385 Q HA 0.025 4.365 4.340 0.000 0.000 0.199 385 Q C 1.794 177.538 176.000 -0.427 0.000 0.957 385 Q CA 1.247 56.951 55.803 -0.166 0.000 0.857 385 Q CB 0.222 28.881 28.738 -0.133 0.000 0.929 385 Q HN 0.383 nan 8.270 nan 0.000 0.453 386 A N -0.122 122.405 122.820 -0.487 0.000 2.119 386 A HA -0.001 4.320 4.320 0.000 0.000 0.216 386 A C 0.671 178.265 177.584 0.018 0.000 1.152 386 A CA 0.015 51.775 52.037 -0.462 0.000 0.708 386 A CB -0.180 18.677 19.000 -0.238 0.000 0.805 386 A HN 0.304 nan 8.150 nan 0.000 0.460 387 F N 0.000 119.946 119.950 -0.006 0.000 2.286 387 F HA 0.000 4.527 4.527 0.000 0.000 0.279 387 F CA 0.000 58.078 58.000 0.131 0.000 1.383 387 F CB 0.000 39.153 39.000 0.256 0.000 1.145 387 F HN 0.000 nan 8.300 nan 0.000 0.574