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_C 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 0.000 176.005 176.300 -0.491 0.000 0.893 4 R CA 0.000 55.910 56.100 -0.316 0.000 0.921 4 R CB 0.000 30.211 30.300 -0.149 0.000 0.687 5 M N 1.454 120.677 119.600 -0.629 0.000 2.528 5 M HA 0.621 5.102 4.480 0.000 0.000 0.321 5 M C -1.670 174.167 176.300 -0.771 0.000 1.153 5 M CA -0.751 54.239 55.300 -0.516 0.000 0.951 5 M CB 1.999 34.461 32.600 -0.231 0.000 1.705 5 M HN 0.023 nan 8.290 nan 0.000 0.451 6 F N 1.108 121.072 119.950 0.023 0.000 2.599 6 F HA 0.464 4.991 4.527 0.000 0.000 0.311 6 F C -0.281 175.543 175.800 0.040 0.000 1.076 6 F CA -0.963 57.060 58.000 0.039 0.000 0.937 6 F CB 1.610 40.640 39.000 0.050 0.000 1.282 6 F HN 0.469 nan 8.300 nan 0.000 0.460 7 D N 0.471 121.024 120.400 0.255 0.000 2.362 7 D HA 0.242 4.882 4.640 0.000 0.000 0.247 7 D C -1.893 174.525 176.300 0.197 0.000 1.050 7 D CA -0.372 53.725 54.000 0.162 0.000 0.839 7 D CB 2.228 43.073 40.800 0.074 0.000 1.283 7 D HN 0.549 nan 8.370 nan 0.000 0.477 8 Y N 2.770 123.085 120.300 0.026 0.000 2.363 8 Y HA 0.392 4.942 4.550 0.000 0.000 0.325 8 Y C -1.297 174.592 175.900 -0.019 0.000 0.984 8 Y CA -0.725 57.373 58.100 -0.003 0.000 1.248 8 Y CB 0.940 39.395 38.460 -0.008 0.000 1.116 8 Y HN 0.351 nan 8.280 nan 0.000 0.470 9 L N 6.946 127.971 121.223 -0.330 0.000 2.330 9 L HA 0.912 5.252 4.340 0.000 0.000 0.271 9 L C -1.012 175.634 176.870 -0.372 0.000 1.013 9 L CA -1.457 53.240 54.840 -0.238 0.000 0.816 9 L CB 1.926 43.908 42.059 -0.129 0.000 1.287 9 L HN 0.440 nan 8.230 nan 0.000 0.435 10 V N 2.145 121.940 119.914 -0.199 0.000 3.036 10 V HA 0.366 4.486 4.120 0.000 0.000 0.280 10 V C -2.568 173.488 176.094 -0.063 0.000 1.497 10 V CA -1.198 61.001 62.300 -0.168 0.000 0.982 10 V CB 2.768 34.488 31.823 -0.172 0.000 1.171 10 V HN 0.558 nan 8.190 nan 0.000 0.444 11 P HA 0.121 nan 4.420 nan 0.000 0.264 11 P C 0.564 177.867 177.300 0.005 0.000 1.179 11 P CA 0.445 63.537 63.100 -0.012 0.000 0.763 11 P CB 0.444 32.137 31.700 -0.011 0.000 0.806 12 N N 1.436 120.149 118.700 0.021 0.000 2.094 12 N HA -0.093 4.647 4.740 0.000 0.000 0.191 12 N C -0.045 175.465 175.510 -0.000 0.000 1.023 12 N CA 1.227 54.290 53.050 0.022 0.000 0.857 12 N CB 0.036 38.545 38.487 0.036 0.000 1.013 12 N HN 0.144 nan 8.380 nan 0.000 0.426 13 V N 1.071 120.984 119.914 -0.002 0.000 2.569 13 V HA 0.359 4.479 4.120 0.000 0.000 0.301 13 V C -1.270 174.796 176.094 -0.047 0.000 1.044 13 V CA -0.919 61.349 62.300 -0.053 0.000 0.874 13 V CB 1.777 33.595 31.823 -0.008 0.000 1.002 13 V HN 0.108 nan 8.190 nan 0.000 0.424 14 N N 3.954 122.568 118.700 -0.143 0.000 2.296 14 N HA 0.756 5.496 4.740 0.000 0.000 0.294 14 N C -1.379 174.002 175.510 -0.214 0.000 1.033 14 N CA -0.394 52.641 53.050 -0.025 0.000 0.839 14 N CB 1.978 40.527 38.487 0.104 0.000 1.395 14 N HN 0.457 nan 8.380 nan 0.000 0.479 15 F N 1.996 121.986 119.950 0.067 0.000 2.480 15 F HA 0.676 5.203 4.527 0.000 0.000 0.329 15 F C -0.424 175.443 175.800 0.112 0.000 1.091 15 F CA -0.768 57.199 58.000 -0.055 0.000 0.972 15 F CB 1.014 39.975 39.000 -0.065 0.000 1.150 15 F HN 0.391 nan 8.300 nan 0.000 0.467 16 F N -0.341 119.740 119.950 0.218 0.000 2.686 16 F HA 0.924 5.451 4.527 0.000 0.000 0.311 16 F C -0.266 175.677 175.800 0.239 0.000 1.128 16 F CA -1.516 56.619 58.000 0.225 0.000 0.946 16 F CB 1.415 40.558 39.000 0.238 0.000 1.336 16 F HN 0.859 nan 8.300 nan 0.000 0.457 17 G N 0.552 109.665 108.800 0.521 0.000 2.497 17 G HA2 0.226 4.186 3.960 0.000 0.000 0.686 17 G HA3 0.226 4.186 3.960 0.000 0.000 0.686 17 G C -3.519 171.483 174.900 0.169 0.000 1.288 17 G CA -0.964 44.345 45.100 0.348 0.000 0.899 17 G HN 0.614 nan 8.290 nan 0.000 0.608 18 P HA 0.212 nan 4.420 nan 0.000 0.268 18 P C 0.538 177.861 177.300 0.039 0.000 1.204 18 P CA 0.668 63.800 63.100 0.054 0.000 0.768 18 P CB 0.659 32.378 31.700 0.031 0.000 0.842 19 N N 1.153 119.870 118.700 0.029 0.000 2.782 19 N HA -0.229 4.512 4.740 0.000 0.000 0.251 19 N C 0.894 176.366 175.510 -0.063 0.000 1.101 19 N CA 1.050 54.100 53.050 -0.000 0.000 0.764 19 N CB -1.591 36.901 38.487 0.008 0.000 1.122 19 N HN 0.457 nan 8.380 nan 0.000 0.561 20 A N -0.330 122.475 122.820 -0.026 0.000 2.121 20 A HA 0.021 4.341 4.320 0.000 0.000 0.218 20 A C 2.081 179.570 177.584 -0.159 0.000 1.154 20 A CA 1.188 53.190 52.037 -0.057 0.000 0.679 20 A CB -0.292 18.753 19.000 0.075 0.000 0.795 20 A HN 0.472 nan 8.150 nan 0.000 0.458 21 I N 0.818 121.310 120.570 -0.129 0.000 2.700 21 I HA -0.185 3.986 4.170 0.000 0.000 0.261 21 I C 2.293 178.125 176.117 -0.475 0.000 1.219 21 I CA 1.674 62.878 61.300 -0.160 0.000 1.463 21 I CB -0.105 37.897 38.000 0.002 0.000 1.092 21 I HN 0.380 nan 8.210 nan 0.000 0.452 22 S N -0.549 114.720 115.700 -0.718 0.000 2.595 22 S HA -0.045 4.425 4.470 0.000 0.000 0.235 22 S C 1.423 175.561 174.600 -0.770 0.000 0.974 22 S CA 0.679 58.089 58.200 -1.316 0.000 0.942 22 S CB -0.966 61.753 63.200 -0.801 0.000 0.766 22 S HN 0.416 nan 8.310 nan 0.000 0.536 23 V N -1.440 118.137 119.914 -0.562 0.000 3.528 23 V HA 0.297 4.417 4.120 0.000 0.000 0.294 23 V C 1.811 177.708 176.094 -0.329 0.000 1.404 23 V CA 0.160 62.172 62.300 -0.478 0.000 1.065 23 V CB -0.631 30.716 31.823 -0.793 0.000 0.904 23 V HN 0.355 nan 8.190 nan 0.000 0.435 24 V N 0.225 119.996 119.914 -0.237 0.000 2.255 24 V HA -0.033 4.087 4.120 0.000 0.000 0.247 24 V C 2.531 178.595 176.094 -0.050 0.000 1.051 24 V CA 2.695 64.936 62.300 -0.097 0.000 1.018 24 V CB -1.874 29.942 31.823 -0.012 0.000 0.641 24 V HN 0.472 nan 8.190 nan 0.000 0.445 25 G N -0.559 108.227 108.800 -0.023 0.000 2.433 25 G HA2 -0.270 3.690 3.960 0.000 0.000 0.216 25 G HA3 -0.270 3.690 3.960 0.000 0.000 0.216 25 G C 1.562 176.447 174.900 -0.025 0.000 1.186 25 G CA 0.856 45.954 45.100 -0.002 0.000 0.779 25 G HN 0.612 nan 8.290 nan 0.000 0.543 26 E N -0.125 120.044 120.200 -0.052 0.000 2.171 26 E HA -0.163 4.187 4.350 0.000 0.000 0.197 26 E C 2.518 179.093 176.600 -0.042 0.000 0.997 26 E CA 0.583 56.952 56.400 -0.052 0.000 0.810 26 E CB 0.035 29.686 29.700 -0.081 0.000 0.738 26 E HN 0.124 nan 8.360 nan 0.000 0.467 27 R N -0.453 120.012 120.500 -0.058 0.000 2.240 27 R HA 0.031 4.371 4.340 0.000 0.000 0.203 27 R C 2.128 178.434 176.300 0.010 0.000 1.011 27 R CA 0.390 56.480 56.100 -0.017 0.000 1.007 27 R CB -0.575 29.709 30.300 -0.027 0.000 0.911 27 R HN 0.318 nan 8.270 nan 0.000 0.468 28 C N 0.350 119.652 119.300 0.003 0.000 2.467 28 C HA 0.034 4.494 4.460 0.000 0.000 0.279 28 C C 2.522 177.520 174.990 0.013 0.000 1.347 28 C CA 0.222 59.249 59.018 0.016 0.000 1.748 28 C CB -0.416 27.334 27.740 0.017 0.000 1.977 28 C HN 0.487 nan 8.230 nan 0.000 0.501 29 Q N 0.654 120.458 119.800 0.006 0.000 2.020 29 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 29 Q C 2.195 178.202 176.000 0.012 0.000 0.982 29 Q CA 1.337 57.143 55.803 0.005 0.000 0.838 29 Q CB -0.265 28.473 28.738 -0.000 0.000 0.899 29 Q HN 0.641 nan 8.270 nan 0.000 0.423 30 L N 0.399 121.631 121.223 0.015 0.000 2.127 30 L HA -0.188 4.152 4.340 0.000 0.000 0.211 30 L C 2.055 178.941 176.870 0.028 0.000 1.089 30 L CA 0.817 55.671 54.840 0.024 0.000 0.757 30 L CB -0.258 41.821 42.059 0.034 0.000 0.899 30 L HN 0.247 nan 8.230 nan 0.000 0.434 31 L N -0.689 120.552 121.223 0.030 0.000 2.599 31 L HA 0.091 4.432 4.340 0.000 0.000 0.230 31 L C 1.630 178.517 176.870 0.027 0.000 1.141 31 L CA 0.613 55.472 54.840 0.032 0.000 0.877 31 L CB -0.333 41.749 42.059 0.038 0.000 1.009 31 L HN 0.493 nan 8.230 nan 0.000 0.447 32 G N -0.397 108.416 108.800 0.021 0.000 2.225 32 G HA2 -0.243 3.717 3.960 0.000 0.000 0.254 32 G HA3 -0.243 3.717 3.960 0.000 0.000 0.254 32 G C 0.663 175.572 174.900 0.014 0.000 0.988 32 G CA -0.154 44.956 45.100 0.016 0.000 0.625 32 G HN 0.509 nan 8.290 nan 0.000 0.527 33 G N -0.058 108.753 108.800 0.019 0.000 2.365 33 G HA2 0.473 4.434 3.960 0.000 0.000 0.249 33 G HA3 0.473 4.434 3.960 0.000 0.000 0.249 33 G C 0.812 175.714 174.900 0.003 0.000 1.288 33 G CA 0.443 45.553 45.100 0.017 0.000 0.887 33 G HN 0.223 nan 8.290 nan 0.000 0.524 34 K N 1.231 121.625 120.400 -0.010 0.000 2.262 34 K HA 0.103 4.423 4.320 0.000 0.000 0.200 34 K C 0.864 177.447 176.600 -0.028 0.000 1.058 34 K CA 0.576 56.852 56.287 -0.019 0.000 0.974 34 K CB 0.372 32.858 32.500 -0.023 0.000 0.910 34 K HN 0.500 nan 8.250 nan 0.000 0.484 35 K N 0.770 121.141 120.400 -0.049 0.000 2.345 35 K HA 0.462 4.783 4.320 0.000 0.000 0.255 35 K C -1.592 174.971 176.600 -0.061 0.000 0.934 35 K CA -0.387 55.863 56.287 -0.062 0.000 0.801 35 K CB 1.906 34.349 32.500 -0.095 0.000 1.137 35 K HN 0.001 nan 8.250 nan 0.000 0.424 36 A N 4.195 127.001 122.820 -0.023 0.000 2.304 36 A HA 0.459 4.779 4.320 0.000 0.000 0.323 36 A C -1.242 176.362 177.584 0.034 0.000 1.195 36 A CA -0.766 51.282 52.037 0.020 0.000 0.826 36 A CB 0.773 19.799 19.000 0.044 0.000 1.184 36 A HN 0.696 nan 8.150 nan 0.000 0.496 37 L N 3.132 124.409 121.223 0.091 0.000 2.305 37 L HA 0.404 4.744 4.340 0.000 0.000 0.281 37 L C -0.543 176.423 176.870 0.159 0.000 1.085 37 L CA -0.294 54.634 54.840 0.147 0.000 0.813 37 L CB 1.015 43.250 42.059 0.293 0.000 1.157 37 L HN 0.619 nan 8.230 nan 0.000 0.436 38 L N 7.286 128.602 121.223 0.155 0.000 2.277 38 L HA 0.419 4.759 4.340 0.000 0.000 0.284 38 L C -1.015 175.971 176.870 0.194 0.000 1.028 38 L CA -0.431 54.498 54.840 0.148 0.000 0.835 38 L CB 1.375 43.501 42.059 0.111 0.000 1.215 38 L HN 0.380 nan 8.230 nan 0.000 0.425 39 V N 4.717 124.750 119.914 0.198 0.000 2.383 39 V HA 0.588 4.708 4.120 0.000 0.000 0.275 39 V C 0.394 176.572 176.094 0.140 0.000 1.036 39 V CA -0.151 62.298 62.300 0.248 0.000 0.889 39 V CB 1.392 33.355 31.823 0.234 0.000 0.985 39 V HN 0.886 nan 8.190 nan 0.000 0.459 40 T N 2.395 116.999 114.554 0.084 0.000 2.769 40 T HA 0.299 4.649 4.350 0.000 0.000 0.306 40 T C -1.365 173.307 174.700 -0.047 0.000 1.400 40 T CA -0.665 61.441 62.100 0.009 0.000 1.007 40 T CB 1.822 70.699 68.868 0.015 0.000 1.392 40 T HN 0.634 nan 8.240 nan 0.000 0.500 41 D N 2.098 122.470 120.400 -0.046 0.000 2.399 41 D HA 0.219 4.859 4.640 0.000 0.000 0.241 41 D C 1.090 177.352 176.300 -0.064 0.000 1.133 41 D CA -0.297 53.670 54.000 -0.055 0.000 0.890 41 D CB 1.058 41.835 40.800 -0.038 0.000 1.201 41 D HN 0.362 nan 8.370 nan 0.000 0.432 42 K N 1.442 121.798 120.400 -0.074 0.000 2.097 42 K HA -0.084 4.236 4.320 0.000 0.000 0.206 42 K C 1.874 178.450 176.600 -0.041 0.000 1.049 42 K CA 0.880 57.126 56.287 -0.068 0.000 0.933 42 K CB -0.469 31.990 32.500 -0.068 0.000 0.717 42 K HN 0.570 nan 8.250 nan 0.000 0.442 43 G N 1.027 109.809 108.800 -0.031 0.000 2.422 43 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 43 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 43 G C 1.597 176.489 174.900 -0.012 0.000 1.146 43 G CA 0.406 45.495 45.100 -0.018 0.000 0.769 43 G HN 0.179 nan 8.290 nan 0.000 0.547 44 L N -0.163 121.052 121.223 -0.013 0.000 2.209 44 L HA 0.212 4.553 4.340 0.000 0.000 0.207 44 L C 1.906 178.774 176.870 -0.002 0.000 1.094 44 L CA -0.255 54.583 54.840 -0.003 0.000 0.790 44 L CB -0.298 41.761 42.059 0.000 0.000 0.932 44 L HN 0.128 nan 8.230 nan 0.000 0.447 49 D N -1.941 118.460 120.400 0.001 0.000 2.574 49 D HA 0.114 4.754 4.640 0.000 0.000 0.166 49 D C 0.723 177.023 176.300 -0.000 0.000 1.445 49 D CA 0.713 54.713 54.000 0.000 0.000 1.453 49 D CB 0.811 41.613 40.800 0.002 0.000 1.814 49 D HN 0.083 nan 8.370 nan 0.000 0.327 50 G N 0.445 109.248 108.800 0.006 0.000 3.583 50 G HA2 0.462 4.422 3.960 0.000 0.000 0.233 50 G HA3 0.462 4.422 3.960 0.000 0.000 0.233 50 G C -0.040 174.871 174.900 0.020 0.000 3.737 50 G CA 0.409 45.513 45.100 0.006 0.000 0.625 50 G HN 0.686 nan 8.290 nan 0.000 0.309 51 A N -0.811 122.027 122.820 0.031 0.000 2.189 51 A HA 0.546 4.866 4.320 0.000 0.000 0.177 51 A C 1.845 179.466 177.584 0.061 0.000 1.745 51 A CA 1.555 53.620 52.037 0.047 0.000 1.284 51 A CB -0.059 18.965 19.000 0.040 0.000 1.508 51 A HN 1.559 nan 8.150 nan 0.000 0.440 52 V N -2.580 117.364 119.914 0.050 0.000 3.590 52 V HA 0.127 4.247 4.120 0.000 0.000 0.265 52 V C 1.155 177.285 176.094 0.060 0.000 1.239 52 V CA 1.467 63.802 62.300 0.059 0.000 1.117 52 V CB -0.226 31.623 31.823 0.045 0.000 0.818 52 V HN 0.203 nan 8.190 nan 0.000 0.451 53 D N 1.216 121.644 120.400 0.047 0.000 2.178 53 D HA -0.094 4.547 4.640 0.000 0.000 0.201 53 D C 2.019 178.359 176.300 0.067 0.000 0.980 53 D CA 1.067 55.091 54.000 0.041 0.000 0.842 53 D CB 0.024 40.831 40.800 0.012 0.000 0.948 53 D HN 0.377 nan 8.370 nan 0.000 0.472 54 K N 0.109 120.562 120.400 0.088 0.000 2.025 54 K HA -0.063 4.257 4.320 0.000 0.000 0.207 54 K C 2.145 178.899 176.600 0.256 0.000 1.049 54 K CA 0.802 57.183 56.287 0.158 0.000 0.933 54 K CB -1.010 31.595 32.500 0.176 0.000 0.714 54 K HN 0.118 nan 8.250 nan 0.000 0.438 55 T N 0.922 115.592 114.554 0.193 0.000 2.915 55 T HA -0.064 4.286 4.350 0.000 0.000 0.269 55 T C 1.764 176.549 174.700 0.142 0.000 1.071 55 T CA 0.551 62.761 62.100 0.182 0.000 1.132 55 T CB 0.010 68.954 68.868 0.126 0.000 0.878 55 T HN -0.069 nan 8.240 nan 0.000 0.479 56 L N 0.515 121.803 121.223 0.109 0.000 2.217 56 L HA 0.129 4.470 4.340 0.000 0.000 0.211 56 L C 2.190 179.094 176.870 0.057 0.000 1.107 56 L CA 1.560 56.444 54.840 0.073 0.000 0.783 56 L CB -0.786 41.307 42.059 0.058 0.000 0.919 56 L HN 0.458 nan 8.230 nan 0.000 0.442 57 H N -1.608 117.434 119.070 -0.046 0.000 2.299 57 H HA -0.187 4.369 4.556 0.000 0.000 0.302 57 H C 1.970 177.189 175.328 -0.182 0.000 1.078 57 H CA 2.033 57.980 56.048 -0.167 0.000 1.323 57 H CB -0.281 29.291 29.762 -0.316 0.000 1.381 57 H HN 0.347 nan 8.280 nan 0.000 0.498 58 Y N -0.979 119.240 120.300 -0.134 0.000 2.439 58 Y HA -0.062 4.488 4.550 0.000 0.000 0.292 58 Y C 2.205 178.024 175.900 -0.135 0.000 1.130 58 Y CA 0.239 58.227 58.100 -0.187 0.000 1.254 58 Y CB 0.037 38.459 38.460 -0.064 0.000 1.000 58 Y HN 0.229 nan 8.280 nan 0.000 0.554 59 L N 0.097 121.351 121.223 0.051 0.000 2.109 59 L HA -0.123 4.218 4.340 0.000 0.000 0.207 59 L C 2.144 179.000 176.870 -0.022 0.000 1.086 59 L CA 1.619 56.472 54.840 0.023 0.000 0.760 59 L CB -0.487 41.595 42.059 0.039 0.000 0.910 59 L HN 0.073 nan 8.230 nan 0.000 0.437 60 R N -1.091 119.373 120.500 -0.060 0.000 2.093 60 R HA -0.087 4.253 4.340 0.000 0.000 0.224 60 R C 2.032 178.271 176.300 -0.102 0.000 1.101 60 R CA 0.815 56.873 56.100 -0.071 0.000 0.979 60 R CB -0.217 30.044 30.300 -0.065 0.000 0.877 60 R HN 0.354 nan 8.270 nan 0.000 0.441 61 E N 0.605 120.696 120.200 -0.181 0.000 2.347 61 E HA -0.088 4.262 4.350 0.000 0.000 0.196 61 E C 0.855 177.407 176.600 -0.080 0.000 1.008 61 E CA 0.794 57.088 56.400 -0.178 0.000 0.852 61 E CB 0.215 29.715 29.700 -0.334 0.000 0.783 61 E HN 0.319 nan 8.360 nan 0.000 0.505 62 A N -0.549 122.241 122.820 -0.050 0.000 2.387 62 A HA 0.375 4.695 4.320 0.000 0.000 0.234 62 A C 1.400 178.971 177.584 -0.021 0.000 1.253 62 A CA 0.715 52.738 52.037 -0.023 0.000 0.894 62 A CB 0.236 19.231 19.000 -0.009 0.000 0.963 62 A HN 0.317 nan 8.150 nan 0.000 0.508 63 G N -0.770 108.014 108.800 -0.028 0.000 2.175 63 G HA2 -0.210 3.750 3.960 0.000 0.000 0.244 63 G HA3 -0.210 3.750 3.960 0.000 0.000 0.244 63 G C -0.019 174.870 174.900 -0.018 0.000 0.982 63 G CA 0.208 45.295 45.100 -0.022 0.000 0.641 63 G HN 0.401 nan 8.290 nan 0.000 0.527 64 I N 2.168 122.729 120.570 -0.015 0.000 2.396 64 I HA 0.322 4.492 4.170 0.000 0.000 0.289 64 I C 0.799 176.909 176.117 -0.011 0.000 1.056 64 I CA -0.260 61.034 61.300 -0.010 0.000 1.365 64 I CB 0.931 38.930 38.000 -0.001 0.000 1.407 64 I HN 0.163 nan 8.210 nan 0.000 0.509 65 E N 4.279 124.470 120.200 -0.015 0.000 2.383 65 E HA 0.346 4.696 4.350 0.000 0.000 0.264 65 E C -0.824 175.770 176.600 -0.010 0.000 1.050 65 E CA -0.327 56.064 56.400 -0.015 0.000 0.896 65 E CB 1.806 31.493 29.700 -0.022 0.000 0.982 65 E HN 0.367 nan 8.360 nan 0.000 0.424 66 V N 1.461 121.375 119.914 -0.001 0.000 2.588 66 V HA 0.662 4.782 4.120 0.000 0.000 0.304 66 V C -1.285 174.818 176.094 0.016 0.000 1.042 66 V CA -0.403 61.905 62.300 0.012 0.000 0.877 66 V CB 1.558 33.397 31.823 0.026 0.000 0.996 66 V HN 0.729 nan 8.190 nan 0.000 0.425 67 A N 6.938 129.772 122.820 0.024 0.000 2.331 67 A HA 0.886 5.206 4.320 0.000 0.000 0.320 67 A C -0.880 176.755 177.584 0.085 0.000 1.138 67 A CA -0.600 51.461 52.037 0.040 0.000 0.790 67 A CB 1.091 20.102 19.000 0.018 0.000 1.206 67 A HN 1.069 nan 8.150 nan 0.000 0.470 68 I N -0.155 120.473 120.570 0.097 0.000 2.377 68 I HA 0.669 4.839 4.170 0.000 0.000 0.293 68 I C -0.729 175.507 176.117 0.197 0.000 0.987 68 I CA -0.709 60.663 61.300 0.121 0.000 1.185 68 I CB 0.959 39.001 38.000 0.070 0.000 1.341 68 I HN 0.425 nan 8.210 nan 0.000 0.455 69 F N 6.466 126.443 119.950 0.044 0.000 2.496 69 F HA 0.493 5.020 4.527 0.000 0.000 0.341 69 F C -0.087 175.733 175.800 0.034 0.000 1.134 69 F CA -0.824 57.202 58.000 0.043 0.000 0.968 69 F CB 1.339 40.374 39.000 0.058 0.000 1.205 69 F HN 0.705 nan 8.300 nan 0.000 0.436 70 D N 2.028 122.105 120.400 -0.537 0.000 2.469 70 D HA 0.148 4.788 4.640 0.000 0.000 0.213 70 D C 1.359 177.305 176.300 -0.590 0.000 1.135 70 D CA 0.070 53.816 54.000 -0.423 0.000 0.834 70 D CB -0.016 40.665 40.800 -0.199 0.000 1.009 70 D HN 0.625 nan 8.370 nan 0.000 0.507 71 G N 0.797 108.914 108.800 -1.139 0.000 3.397 71 G HA2 0.312 4.272 3.960 0.000 0.000 0.248 71 G HA3 0.312 4.272 3.960 0.000 0.000 0.248 71 G C -0.062 174.581 174.900 -0.427 0.000 1.284 71 G CA -0.274 44.398 45.100 -0.712 0.000 1.570 71 G HN 0.142 nan 8.290 nan 0.000 0.587 72 V N 0.782 120.516 119.914 -0.301 0.000 2.370 72 V HA 0.238 4.358 4.120 0.000 0.000 0.279 72 V C 0.175 176.242 176.094 -0.045 0.000 1.029 72 V CA -0.890 61.369 62.300 -0.068 0.000 0.870 72 V CB 1.435 33.249 31.823 -0.015 0.000 0.984 72 V HN 0.430 nan 8.190 nan 0.000 0.451 73 E N 6.297 126.494 120.200 -0.005 0.000 2.318 73 E HA 0.316 4.667 4.350 0.000 0.000 0.265 73 E C -2.387 174.213 176.600 -0.001 0.000 1.069 73 E CA -1.785 54.612 56.400 -0.004 0.000 0.893 73 E CB 0.961 30.667 29.700 0.009 0.000 1.076 73 E HN 0.450 nan 8.360 nan 0.000 0.414 74 P HA -0.014 nan 4.420 nan 0.000 0.271 74 P C -1.083 176.221 177.300 0.007 0.000 1.220 74 P CA 0.099 63.202 63.100 0.005 0.000 0.768 74 P CB 0.096 31.803 31.700 0.012 0.000 0.848 75 N N 0.617 119.317 118.700 0.000 0.000 2.469 75 N HA -0.101 4.639 4.740 0.000 0.000 0.283 75 N C -2.584 172.917 175.510 -0.015 0.000 1.326 75 N CA -0.520 52.522 53.050 -0.013 0.000 0.646 75 N CB -1.302 37.183 38.487 -0.004 0.000 0.894 75 N HN 0.368 nan 8.380 nan 0.000 0.533 76 P HA 0.081 nan 4.420 nan 0.000 0.271 76 P C -0.174 177.118 177.300 -0.013 0.000 1.226 76 P CA 0.201 63.300 63.100 -0.002 0.000 0.765 76 P CB 0.734 32.434 31.700 0.000 0.000 0.835 77 K N 2.754 123.169 120.400 0.025 0.000 2.127 77 K HA 0.118 4.438 4.320 0.000 0.000 0.240 77 K C 1.256 177.899 176.600 0.071 0.000 1.024 77 K CA -0.335 55.975 56.287 0.038 0.000 0.918 77 K CB 0.520 33.051 32.500 0.052 0.000 1.108 77 K HN 0.457 nan 8.250 nan 0.000 0.485 78 D N -0.132 120.336 120.400 0.113 0.000 2.144 78 D HA -0.150 4.490 4.640 0.000 0.000 0.200 78 D C 1.280 177.646 176.300 0.109 0.000 0.978 78 D CA 1.670 55.766 54.000 0.160 0.000 0.833 78 D CB -0.651 40.274 40.800 0.209 0.000 0.961 78 D HN 0.625 nan 8.370 nan 0.000 0.470 79 T N -1.118 113.489 114.554 0.090 0.000 2.915 79 T HA -0.121 4.230 4.350 0.000 0.000 0.269 79 T C 1.686 176.449 174.700 0.104 0.000 1.071 79 T CA 1.200 63.349 62.100 0.081 0.000 1.132 79 T CB -0.795 68.115 68.868 0.070 0.000 0.878 79 T HN 0.264 nan 8.240 nan 0.000 0.479 80 N N 0.912 119.686 118.700 0.123 0.000 2.244 80 N HA -0.027 4.713 4.740 0.000 0.000 0.183 80 N C 1.733 177.324 175.510 0.136 0.000 1.016 80 N CA 0.861 54.030 53.050 0.198 0.000 0.866 80 N CB -0.236 38.360 38.487 0.182 0.000 0.980 80 N HN 0.202 nan 8.380 nan 0.000 0.430 81 V N 1.208 121.158 119.914 0.060 0.000 2.283 81 V HA -0.123 3.997 4.120 0.000 0.000 0.243 81 V C 2.076 178.127 176.094 -0.072 0.000 1.039 81 V CA 1.492 63.782 62.300 -0.017 0.000 1.016 81 V CB -0.324 31.514 31.823 0.025 0.000 0.650 81 V HN 0.227 nan 8.190 nan 0.000 0.449 82 R N -0.277 120.216 120.500 -0.012 0.000 2.307 82 R HA -0.073 4.267 4.340 0.000 0.000 0.199 82 R C 1.716 178.001 176.300 -0.026 0.000 1.000 82 R CA 0.737 56.827 56.100 -0.018 0.000 1.023 82 R CB -0.157 30.154 30.300 0.019 0.000 0.908 82 R HN 0.541 nan 8.270 nan 0.000 0.473 83 D N -0.518 119.872 120.400 -0.017 0.000 2.137 83 D HA -0.046 4.594 4.640 0.000 0.000 0.202 83 D C 1.793 177.975 176.300 -0.197 0.000 0.970 83 D CA 1.222 55.233 54.000 0.019 0.000 0.837 83 D CB -0.137 40.790 40.800 0.211 0.000 0.981 83 D HN 0.311 nan 8.370 nan 0.000 0.475 84 G N 0.678 109.087 108.800 -0.652 0.000 2.464 84 G HA2 -0.145 3.815 3.960 0.000 0.000 0.217 84 G HA3 -0.145 3.815 3.960 0.000 0.000 0.217 84 G C 1.592 176.232 174.900 -0.433 0.000 1.138 84 G CA 0.140 44.524 45.100 -1.193 0.000 0.793 84 G HN 0.188 nan 8.290 nan 0.000 0.539 85 L N 1.419 122.492 121.223 -0.248 0.000 2.046 85 L HA 0.177 4.517 4.340 0.000 0.000 0.208 85 L C 2.996 179.872 176.870 0.009 0.000 1.077 85 L CA 2.067 56.849 54.840 -0.097 0.000 0.747 85 L CB -0.604 41.404 42.059 -0.086 0.000 0.896 85 L HN 0.202 nan 8.230 nan 0.000 0.432 86 A N -1.183 121.626 122.820 -0.018 0.000 1.933 86 A HA -0.139 4.181 4.320 0.000 0.000 0.218 86 A C 2.220 179.824 177.584 0.033 0.000 1.175 86 A CA 1.930 53.979 52.037 0.019 0.000 0.628 86 A CB -1.047 17.963 19.000 0.018 0.000 0.814 86 A HN 0.316 nan 8.150 nan 0.000 0.444 87 V N -1.454 118.468 119.914 0.013 0.000 2.358 87 V HA -0.227 3.894 4.120 0.000 0.000 0.246 87 V C 2.258 178.386 176.094 0.057 0.000 1.047 87 V CA 1.976 64.299 62.300 0.039 0.000 1.035 87 V CB -0.992 30.865 31.823 0.056 0.000 0.658 87 V HN 0.619 nan 8.190 nan 0.000 0.452 88 F N 0.911 120.815 119.950 -0.078 0.000 2.171 88 F HA -0.140 4.387 4.527 0.000 0.000 0.300 88 F C 2.509 178.289 175.800 -0.034 0.000 1.090 88 F CA 1.698 59.665 58.000 -0.055 0.000 1.293 88 F CB -0.017 38.938 39.000 -0.076 0.000 1.013 88 F HN -0.032 nan 8.300 nan 0.000 0.486 89 R N -0.846 119.741 120.500 0.144 0.000 2.156 89 R HA 0.063 4.404 4.340 0.000 0.000 0.207 89 R C 2.368 178.668 176.300 -0.000 0.000 1.040 89 R CA 0.522 56.665 56.100 0.072 0.000 1.013 89 R CB -0.227 30.139 30.300 0.111 0.000 0.931 89 R HN 0.180 nan 8.270 nan 0.000 0.465 90 R N 0.946 121.449 120.500 0.006 0.000 2.062 90 R HA -0.046 4.294 4.340 0.000 0.000 0.226 90 R C 1.091 177.375 176.300 -0.025 0.000 1.125 90 R CA 1.116 57.214 56.100 -0.003 0.000 0.966 90 R CB 0.263 30.571 30.300 0.013 0.000 0.861 90 R HN 0.021 nan 8.270 nan 0.000 0.433 91 E N 1.210 121.387 120.200 -0.039 0.000 2.502 91 E HA -0.030 4.320 4.350 0.000 0.000 0.194 91 E C -0.516 176.012 176.600 -0.119 0.000 1.062 91 E CA 0.126 56.491 56.400 -0.058 0.000 0.867 91 E CB 0.193 29.871 29.700 -0.036 0.000 0.888 91 E HN 0.307 nan 8.360 nan 0.000 0.510 92 Q N -0.311 119.393 119.800 -0.160 0.000 2.391 92 Q HA -0.193 4.147 4.340 0.000 0.000 0.351 92 Q C -0.942 174.856 176.000 -0.337 0.000 1.308 92 Q CA 0.240 55.912 55.803 -0.219 0.000 1.007 92 Q CB -1.526 27.137 28.738 -0.125 0.000 1.115 92 Q HN 0.248 nan 8.270 nan 0.000 0.302 93 C N 1.271 120.161 119.300 -0.683 0.000 2.529 93 C HA 0.400 4.860 4.460 0.000 0.000 0.329 93 C C 1.241 175.806 174.990 -0.710 0.000 1.194 93 C CA -0.559 58.002 59.018 -0.761 0.000 1.779 93 C CB 1.709 28.912 27.740 -0.896 0.000 2.322 93 C HN 0.820 nan 8.230 nan 0.000 0.500 94 D N -0.086 120.149 120.400 -0.274 0.000 2.473 94 D HA 0.311 4.951 4.640 0.000 0.000 0.230 94 D C -0.262 176.094 176.300 0.094 0.000 1.097 94 D CA 0.452 54.421 54.000 -0.051 0.000 0.861 94 D CB 0.598 41.373 40.800 -0.042 0.000 1.114 94 D HN 0.602 nan 8.370 nan 0.000 0.500 95 I N 0.868 121.507 120.570 0.115 0.000 2.692 95 I HA 0.315 4.485 4.170 0.000 0.000 0.293 95 I C -1.465 174.777 176.117 0.209 0.000 1.200 95 I CA -0.779 60.613 61.300 0.154 0.000 1.036 95 I CB 2.353 40.401 38.000 0.080 0.000 1.258 95 I HN -0.293 nan 8.210 nan 0.000 0.421 96 I N 7.662 128.349 120.570 0.195 0.000 2.304 96 I HA 0.343 4.513 4.170 0.000 0.000 0.291 96 I C -0.709 175.481 176.117 0.122 0.000 1.018 96 I CA -0.729 60.675 61.300 0.175 0.000 1.260 96 I CB 1.450 39.511 38.000 0.101 0.000 1.390 96 I HN 0.181 nan 8.210 nan 0.000 0.475 97 V N 5.141 125.131 119.914 0.127 0.000 2.357 97 V HA 0.364 4.484 4.120 0.000 0.000 0.284 97 V C 0.282 176.458 176.094 0.137 0.000 1.018 97 V CA -0.553 61.817 62.300 0.116 0.000 0.841 97 V CB 1.518 33.400 31.823 0.099 0.000 0.991 97 V HN 0.821 nan 8.190 nan 0.000 0.437 98 T N 2.046 116.697 114.554 0.162 0.000 2.794 98 T HA 0.733 5.083 4.350 0.000 0.000 0.280 98 T C -0.655 174.179 174.700 0.223 0.000 0.987 98 T CA -0.790 61.432 62.100 0.204 0.000 0.993 98 T CB 1.783 70.830 68.868 0.298 0.000 0.939 98 T HN 0.600 nan 8.240 nan 0.000 0.449 99 V N 2.518 122.511 119.914 0.132 0.000 2.577 99 V HA 0.864 4.984 4.120 0.000 0.000 0.303 99 V C 0.083 176.175 176.094 -0.004 0.000 1.042 99 V CA 0.918 63.283 62.300 0.109 0.000 0.872 99 V CB 0.883 32.765 31.823 0.099 0.000 0.998 99 V HN 1.657 nan 8.190 nan 0.000 0.423 100 G N 4.189 112.967 108.800 -0.036 0.000 2.302 100 G HA2 0.437 4.397 3.960 0.000 0.000 0.264 100 G HA3 0.437 4.397 3.960 0.000 0.000 0.264 100 G C 0.098 174.892 174.900 -0.176 0.000 1.335 100 G CA 0.127 45.161 45.100 -0.111 0.000 0.982 100 G HN 1.470 nan 8.290 nan 0.000 0.473 101 G N -0.993 107.714 108.800 -0.156 0.000 3.182 101 G HA2 0.563 4.523 3.960 0.000 0.000 0.167 101 G HA3 0.563 4.523 3.960 0.000 0.000 0.167 101 G C 1.543 176.371 174.900 -0.120 0.000 1.537 101 G CA 0.997 46.065 45.100 -0.053 0.000 1.046 101 G HN 1.772 nan 8.290 nan 0.000 0.580 102 G N -0.070 108.743 108.800 0.021 0.000 2.421 102 G HA2 -0.118 3.842 3.960 0.000 0.000 0.216 102 G HA3 -0.118 3.842 3.960 0.000 0.000 0.216 102 G C 2.083 176.985 174.900 0.003 0.000 1.171 102 G CA 1.743 46.882 45.100 0.065 0.000 0.775 102 G HN 0.480 nan 8.290 nan 0.000 0.543 103 S N 1.789 117.469 115.700 -0.033 0.000 2.343 103 S HA -0.074 4.396 4.470 0.000 0.000 0.219 103 S C 0.177 174.753 174.600 -0.039 0.000 1.033 103 S CA 1.667 59.850 58.200 -0.028 0.000 1.014 103 S CB -0.972 62.216 63.200 -0.020 0.000 0.915 103 S HN 0.289 nan 8.310 nan 0.000 0.435 104 P HA -0.076 nan 4.420 nan 0.000 0.219 104 P C 0.661 177.941 177.300 -0.032 0.000 1.146 104 P CA 1.226 64.273 63.100 -0.087 0.000 0.808 104 P CB -0.099 31.500 31.700 -0.168 0.000 0.779 105 H N -1.608 117.495 119.070 0.055 0.000 2.372 105 H HA -0.047 4.510 4.556 0.000 0.000 0.301 105 H C 1.637 176.982 175.328 0.028 0.000 1.065 105 H CA 0.729 56.804 56.048 0.046 0.000 1.364 105 H CB -0.253 29.539 29.762 0.051 0.000 1.406 105 H HN 0.044 nan 8.280 nan 0.000 0.521 106 D N 0.144 120.623 120.400 0.132 0.000 2.117 106 D HA -0.160 4.480 4.640 0.000 0.000 0.198 106 D C 2.238 178.558 176.300 0.033 0.000 0.982 106 D CA 0.696 54.733 54.000 0.060 0.000 0.828 106 D CB -0.550 40.263 40.800 0.022 0.000 0.967 106 D HN 0.313 nan 8.370 nan 0.000 0.464 107 C N 0.521 119.848 119.300 0.045 0.000 2.440 107 C HA 0.020 4.480 4.460 0.000 0.000 0.278 107 C C 2.800 177.812 174.990 0.038 0.000 1.295 107 C CA 1.391 60.441 59.018 0.052 0.000 1.738 107 C CB -1.122 26.681 27.740 0.105 0.000 1.987 107 C HN 0.402 nan 8.230 nan 0.000 0.492 108 G N 0.237 109.074 108.800 0.062 0.000 2.421 108 G HA2 -0.189 3.772 3.960 0.000 0.000 0.216 108 G HA3 -0.189 3.772 3.960 0.000 0.000 0.216 108 G C 1.766 176.657 174.900 -0.014 0.000 1.171 108 G CA 0.849 45.974 45.100 0.042 0.000 0.775 108 G HN 0.665 nan 8.290 nan 0.000 0.543 109 K N 0.182 120.582 120.400 0.001 0.000 2.032 109 K HA -0.068 4.252 4.320 0.000 0.000 0.209 109 K C 2.768 179.327 176.600 -0.069 0.000 1.048 109 K CA 1.068 57.331 56.287 -0.040 0.000 0.927 109 K CB -0.567 31.919 32.500 -0.022 0.000 0.712 109 K HN 0.263 nan 8.250 nan 0.000 0.441 110 G N 1.665 110.440 108.800 -0.041 0.000 2.476 110 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 110 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 110 G C 1.531 176.384 174.900 -0.077 0.000 1.164 110 G CA 1.072 46.151 45.100 -0.035 0.000 0.768 110 G HN 0.164 nan 8.290 nan 0.000 0.560 111 I N 1.220 121.723 120.570 -0.113 0.000 2.127 111 I HA -0.138 4.032 4.170 0.000 0.000 0.241 111 I C 3.133 179.084 176.117 -0.277 0.000 1.075 111 I CA 1.187 62.365 61.300 -0.202 0.000 1.334 111 I CB -0.612 37.241 38.000 -0.244 0.000 1.040 111 I HN 0.258 nan 8.210 nan 0.000 0.405 112 G N 0.930 109.573 108.800 -0.262 0.000 2.475 112 G HA2 -0.223 3.737 3.960 0.000 0.000 0.220 112 G HA3 -0.223 3.737 3.960 0.000 0.000 0.220 112 G C 1.658 176.443 174.900 -0.192 0.000 1.125 112 G CA 0.799 45.738 45.100 -0.269 0.000 0.755 112 G HN 0.338 nan 8.290 nan 0.000 0.565 113 I N 1.210 121.680 120.570 -0.168 0.000 2.133 113 I HA -0.103 4.068 4.170 0.000 0.000 0.238 113 I C 3.193 179.237 176.117 -0.121 0.000 1.074 113 I CA 1.084 62.273 61.300 -0.185 0.000 1.342 113 I CB -0.259 37.584 38.000 -0.261 0.000 1.053 113 I HN 0.205 nan 8.210 nan 0.000 0.404 114 A N 0.461 123.214 122.820 -0.111 0.000 2.178 114 A HA 0.004 4.324 4.320 0.000 0.000 0.218 114 A C 2.332 179.878 177.584 -0.063 0.000 1.157 114 A CA 1.537 53.541 52.037 -0.055 0.000 0.689 114 A CB -0.618 18.363 19.000 -0.031 0.000 0.787 114 A HN 0.467 nan 8.150 nan 0.000 0.465 115 A N -1.248 121.494 122.820 -0.128 0.000 2.030 115 A HA 0.138 4.459 4.320 0.000 0.000 0.215 115 A C 1.808 179.340 177.584 -0.087 0.000 1.164 115 A CA 1.661 53.610 52.037 -0.146 0.000 0.697 115 A CB -0.181 18.603 19.000 -0.359 0.000 0.827 115 A HN 0.397 nan 8.150 nan 0.000 0.457 116 T N -1.363 113.144 114.554 -0.078 0.000 3.040 116 T HA 0.276 4.626 4.350 0.000 0.000 0.266 116 T C -0.388 174.115 174.700 -0.328 0.000 1.005 116 T CA -0.075 61.935 62.100 -0.150 0.000 0.906 116 T CB -0.114 68.654 68.868 -0.167 0.000 1.082 116 T HN 0.472 nan 8.240 nan 0.000 0.531 117 H N 1.250 120.229 119.070 -0.152 0.000 2.609 117 H HA 0.541 5.097 4.556 0.000 0.000 0.344 117 H C -0.512 174.813 175.328 -0.006 0.000 1.040 117 H CA -0.888 55.072 56.048 -0.146 0.000 1.216 117 H CB 1.191 30.670 29.762 -0.472 0.000 1.529 117 H HN 0.021 nan 8.280 nan 0.000 0.519 118 E N 2.046 122.336 120.200 0.151 0.000 2.480 118 E HA 0.306 4.656 4.350 0.000 0.000 0.258 118 E C 0.354 177.067 176.600 0.188 0.000 0.984 118 E CA 1.095 57.575 56.400 0.134 0.000 0.930 118 E CB 0.079 29.840 29.700 0.102 0.000 0.936 118 E HN 0.901 nan 8.360 nan 0.000 0.466 119 G N 4.201 113.074 108.800 0.121 0.000 3.116 119 G HA2 -0.277 3.683 3.960 0.000 0.000 0.685 119 G HA3 -0.277 3.683 3.960 0.000 0.000 0.685 119 G C 0.081 175.067 174.900 0.144 0.000 1.327 119 G CA -0.059 45.103 45.100 0.104 0.000 1.107 119 G HN 1.052 nan 8.290 nan 0.000 0.591 120 D N -1.023 119.438 120.400 0.101 0.000 3.565 120 D HA -0.177 4.463 4.640 0.000 0.000 0.257 120 D C 1.621 178.021 176.300 0.167 0.000 1.938 120 D CA 3.919 57.981 54.000 0.103 0.000 1.130 120 D CB -0.628 40.211 40.800 0.064 0.000 0.859 120 D HN 1.891 nan 8.370 nan 0.000 1.039 121 L N -4.398 116.924 121.223 0.165 0.000 3.927 121 L HA 0.288 4.628 4.340 0.000 0.000 0.388 121 L C 1.560 178.497 176.870 0.112 0.000 1.022 121 L CA -0.489 54.486 54.840 0.225 0.000 1.497 121 L CB -0.501 41.681 42.059 0.205 0.000 2.031 121 L HN 0.556 nan 8.230 nan 0.000 0.625 122 Y N 1.623 121.773 120.300 -0.249 0.000 2.421 122 Y HA -0.084 4.466 4.550 0.000 0.000 0.292 122 Y C 2.678 178.345 175.900 -0.388 0.000 1.136 122 Y CA 1.915 59.650 58.100 -0.608 0.000 1.255 122 Y CB 0.160 38.289 38.460 -0.552 0.000 0.991 122 Y HN 0.394 nan 8.280 nan 0.000 0.552 123 Q N -0.420 119.186 119.800 -0.323 0.000 2.197 123 Q HA -0.245 4.095 4.340 0.000 0.000 0.207 123 Q C 0.619 176.262 176.000 -0.595 0.000 0.984 123 Q CA 1.820 57.313 55.803 -0.516 0.000 0.869 123 Q CB -0.245 28.087 28.738 -0.676 0.000 0.906 123 Q HN 0.719 nan 8.270 nan 0.000 0.426 124 Y N -0.720 119.443 120.300 -0.228 0.000 2.493 124 Y HA 0.366 4.916 4.550 0.000 0.000 0.275 124 Y C 0.477 176.281 175.900 -0.160 0.000 1.183 124 Y CA -0.213 57.784 58.100 -0.173 0.000 1.258 124 Y CB 0.139 38.500 38.460 -0.165 0.000 1.108 124 Y HN 0.023 nan 8.280 nan 0.000 0.521 125 A N 1.156 123.868 122.820 -0.179 0.000 2.491 125 A HA 0.527 4.847 4.320 0.000 0.000 0.261 125 A C 1.010 178.548 177.584 -0.076 0.000 1.101 125 A CA 1.009 52.973 52.037 -0.122 0.000 0.772 125 A CB -0.777 17.988 19.000 -0.392 0.000 1.043 125 A HN 0.620 nan 8.150 nan 0.000 0.501 126 G N 1.352 110.162 108.800 0.017 0.000 2.315 126 G HA2 0.373 4.333 3.960 0.000 0.000 0.296 126 G HA3 0.373 4.333 3.960 0.000 0.000 0.296 126 G C -0.327 174.596 174.900 0.038 0.000 1.289 126 G CA -0.323 44.787 45.100 0.017 0.000 0.996 126 G HN 1.665 nan 8.290 nan 0.000 0.487 127 I N -1.009 119.578 120.570 0.028 0.000 3.433 127 I HA 0.620 4.790 4.170 0.000 0.000 0.265 127 I C 0.947 177.084 176.117 0.034 0.000 1.186 127 I CA -0.632 60.688 61.300 0.033 0.000 1.008 127 I CB 0.094 38.106 38.000 0.022 0.000 1.552 127 I HN 0.694 nan 8.210 nan 0.000 0.790 128 E N 0.456 120.682 120.200 0.043 0.000 3.089 128 E HA -0.106 4.244 4.350 0.000 0.000 0.226 128 E C -0.222 176.416 176.600 0.064 0.000 1.083 128 E CA 0.911 57.349 56.400 0.064 0.000 0.938 128 E CB -0.333 29.432 29.700 0.108 0.000 0.942 128 E HN 0.777 nan 8.360 nan 0.000 0.549 129 T N 1.252 115.837 114.554 0.052 0.000 3.337 129 T HA 0.275 4.625 4.350 0.000 0.000 0.299 129 T C -0.251 174.506 174.700 0.095 0.000 0.998 129 T CA -0.628 61.521 62.100 0.082 0.000 0.948 129 T CB 0.177 69.099 68.868 0.089 0.000 1.170 129 T HN 0.068 nan 8.240 nan 0.000 0.508 130 L N 2.106 123.338 121.223 0.015 0.000 2.296 130 L HA 0.566 4.906 4.340 0.000 0.000 0.286 130 L C 1.193 178.126 176.870 0.106 0.000 1.023 130 L CA 0.032 54.854 54.840 -0.031 0.000 0.812 130 L CB 1.832 43.741 42.059 -0.250 0.000 1.223 130 L HN 0.182 nan 8.230 nan 0.000 0.421 131 T N 0.145 114.852 114.554 0.255 0.000 3.034 131 T HA 0.249 4.599 4.350 0.000 0.000 0.248 131 T C 0.614 175.335 174.700 0.036 0.000 1.040 131 T CA 0.148 62.327 62.100 0.132 0.000 1.107 131 T CB 0.092 69.025 68.868 0.108 0.000 0.932 131 T HN 0.370 nan 8.240 nan 0.000 0.474 132 N N 2.204 120.878 118.700 -0.045 0.000 2.314 132 N HA 0.367 5.107 4.740 0.000 0.000 0.304 132 N C -3.028 172.398 175.510 -0.140 0.000 1.073 132 N CA -1.734 51.211 53.050 -0.176 0.000 0.822 132 N CB 1.873 40.123 38.487 -0.395 0.000 1.280 132 N HN 0.081 nan 8.380 nan 0.000 0.489 133 P HA 0.139 nan 4.420 nan 0.000 0.271 133 P C 0.077 177.303 177.300 -0.123 0.000 1.216 133 P CA -0.039 62.963 63.100 -0.163 0.000 0.771 133 P CB 0.919 32.557 31.700 -0.103 0.000 0.864 134 L N 4.576 125.719 121.223 -0.133 0.000 2.476 134 L HA 0.281 4.621 4.340 0.000 0.000 0.255 134 L C -1.683 175.141 176.870 -0.076 0.000 1.218 134 L CA -1.917 52.860 54.840 -0.105 0.000 0.819 134 L CB -0.721 41.262 42.059 -0.127 0.000 1.119 134 L HN 0.238 nan 8.230 nan 0.000 0.485 135 P HA 0.135 nan 4.420 nan 0.000 0.272 135 P C -2.496 174.807 177.300 0.006 0.000 1.223 135 P CA -1.123 61.979 63.100 0.004 0.000 0.784 135 P CB -0.368 31.363 31.700 0.052 0.000 0.923 136 P HA 0.055 nan 4.420 nan 0.000 0.262 136 P C -0.559 176.766 177.300 0.041 0.000 1.182 136 P CA 0.956 64.075 63.100 0.032 0.000 0.761 136 P CB 0.201 31.928 31.700 0.044 0.000 0.795 137 I N 3.213 123.799 120.570 0.026 0.000 2.447 137 I HA 0.227 4.397 4.170 0.000 0.000 0.287 137 I C -0.197 175.942 176.117 0.038 0.000 1.023 137 I CA -1.079 60.241 61.300 0.032 0.000 1.083 137 I CB 2.192 40.197 38.000 0.008 0.000 1.245 137 I HN -0.015 nan 8.210 nan 0.000 0.434 138 V N 5.436 125.383 119.914 0.055 0.000 2.370 138 V HA 0.625 4.745 4.120 0.000 0.000 0.279 138 V C 0.368 176.500 176.094 0.065 0.000 1.029 138 V CA -0.530 61.804 62.300 0.057 0.000 0.870 138 V CB 1.379 33.237 31.823 0.059 0.000 0.984 138 V HN 0.804 nan 8.190 nan 0.000 0.451 139 A N 5.022 127.861 122.820 0.032 0.000 2.267 139 A HA 0.701 5.021 4.320 0.000 0.000 0.315 139 A C -0.284 177.323 177.584 0.038 0.000 1.297 139 A CA -0.532 51.506 52.037 0.001 0.000 0.865 139 A CB 1.165 20.015 19.000 -0.250 0.000 1.165 139 A HN 1.306 nan 8.150 nan 0.000 0.513 140 V N 2.541 122.551 119.914 0.160 0.000 2.348 140 V HA 0.370 4.491 4.120 0.000 0.000 0.270 140 V C 0.034 176.295 176.094 0.278 0.000 1.037 140 V CA -0.721 61.681 62.300 0.170 0.000 0.872 140 V CB 0.912 32.813 31.823 0.130 0.000 1.002 140 V HN 0.832 nan 8.190 nan 0.000 0.464 141 N N 3.938 122.774 118.700 0.227 0.000 2.472 141 N HA 0.272 5.012 4.740 0.000 0.000 0.277 141 N C 0.345 175.972 175.510 0.195 0.000 1.081 141 N CA -0.112 53.112 53.050 0.291 0.000 0.973 141 N CB 1.620 40.236 38.487 0.214 0.000 1.105 141 N HN 0.831 nan 8.380 nan 0.000 0.470 142 T N 1.090 115.745 114.554 0.169 0.000 3.044 142 T HA 0.129 4.479 4.350 0.000 0.000 0.260 142 T C -0.329 174.424 174.700 0.089 0.000 1.019 142 T CA 0.228 62.390 62.100 0.103 0.000 0.921 142 T CB 0.371 69.280 68.868 0.069 0.000 1.053 142 T HN 0.403 nan 8.240 nan 0.000 0.533 143 T N 2.177 116.799 114.554 0.114 0.000 3.011 143 T HA 0.531 4.881 4.350 0.000 0.000 0.303 143 T C -0.302 174.468 174.700 0.117 0.000 0.997 143 T CA -0.596 61.565 62.100 0.101 0.000 1.007 143 T CB 1.397 70.323 68.868 0.098 0.000 1.017 143 T HN 0.074 nan 8.240 nan 0.000 0.443 144 A N 2.712 125.586 122.820 0.090 0.000 3.048 144 A HA 0.608 4.928 4.320 0.000 0.000 0.264 144 A C 1.236 178.885 177.584 0.109 0.000 1.796 144 A CA 0.347 52.440 52.037 0.093 0.000 1.445 144 A CB -0.815 18.218 19.000 0.056 0.000 1.074 144 A HN 0.998 nan 8.150 nan 0.000 0.621 145 G N -0.392 108.500 108.800 0.153 0.000 2.789 145 G HA2 0.098 4.058 3.960 0.000 0.000 0.164 145 G HA3 0.098 4.058 3.960 0.000 0.000 0.164 145 G C 1.361 176.445 174.900 0.307 0.000 1.279 145 G CA 0.912 46.120 45.100 0.179 0.000 0.741 145 G HN 0.659 nan 8.290 nan 0.000 0.685 146 T N -1.164 113.576 114.554 0.310 0.000 2.937 146 T HA 0.351 4.701 4.350 0.000 0.000 0.260 146 T C 1.899 176.809 174.700 0.350 0.000 1.051 146 T CA 1.815 64.147 62.100 0.386 0.000 1.141 146 T CB -0.205 68.830 68.868 0.279 0.000 0.879 146 T HN 1.829 nan 8.240 nan 0.000 0.459 147 A N 0.540 123.526 122.820 0.277 0.000 2.847 147 A HA -0.209 4.111 4.320 0.000 0.000 0.263 147 A C 1.663 179.331 177.584 0.140 0.000 1.391 147 A CA 1.077 53.234 52.037 0.200 0.000 0.866 147 A CB -2.620 16.514 19.000 0.222 0.000 1.057 147 A HN 0.579 nan 8.150 nan 0.000 0.673 148 S N 0.182 115.994 115.700 0.186 0.000 2.500 148 S HA -0.110 4.360 4.470 0.000 0.000 0.239 148 S C 1.787 176.366 174.600 -0.036 0.000 0.989 148 S CA 1.084 59.371 58.200 0.144 0.000 0.951 148 S CB -0.205 63.152 63.200 0.262 0.000 0.759 148 S HN 0.962 nan 8.310 nan 0.000 0.523 149 E N 0.559 120.653 120.200 -0.177 0.000 2.482 149 E HA 0.027 4.378 4.350 0.000 0.000 0.196 149 E C 1.070 177.583 176.600 -0.145 0.000 1.047 149 E CA 0.472 56.675 56.400 -0.329 0.000 0.869 149 E CB -0.019 29.463 29.700 -0.363 0.000 0.836 149 E HN 0.374 nan 8.360 nan 0.000 0.520 150 V N 1.034 120.887 119.914 -0.101 0.000 3.252 150 V HA 0.148 4.268 4.120 0.000 0.000 0.320 150 V C -0.266 175.730 176.094 -0.163 0.000 1.459 150 V CA 0.206 62.442 62.300 -0.108 0.000 1.095 150 V CB 0.790 32.561 31.823 -0.087 0.000 0.997 150 V HN 0.141 nan 8.190 nan 0.000 0.469 151 T N 0.859 115.329 114.554 -0.140 0.000 2.912 151 T HA 0.335 4.685 4.350 0.000 0.000 0.288 151 T C 0.969 175.574 174.700 -0.159 0.000 1.030 151 T CA -0.628 61.368 62.100 -0.173 0.000 1.020 151 T CB 1.701 70.532 68.868 -0.062 0.000 1.056 151 T HN 0.384 nan 8.240 nan 0.000 0.480 152 R N 0.723 121.064 120.500 -0.266 0.000 2.317 152 R HA 0.127 4.467 4.340 0.000 0.000 0.208 152 R C -0.467 175.662 176.300 -0.285 0.000 0.914 152 R CA 0.091 56.023 56.100 -0.280 0.000 1.060 152 R CB -0.226 29.876 30.300 -0.329 0.000 1.015 152 R HN 0.625 nan 8.270 nan 0.000 0.498 153 H N -0.058 118.990 119.070 -0.036 0.000 2.487 153 H HA 0.303 4.859 4.556 0.000 0.000 0.333 153 H C -0.865 174.456 175.328 -0.010 0.000 1.114 153 H CA -0.395 55.651 56.048 -0.004 0.000 1.310 153 H CB 1.780 31.566 29.762 0.040 0.000 1.462 153 H HN 0.083 nan 8.280 nan 0.000 0.516 154 C N 4.792 124.158 119.300 0.111 0.000 2.455 154 C HA 0.460 4.920 4.460 0.000 0.000 0.321 154 C C -0.696 174.284 174.990 -0.016 0.000 1.102 154 C CA -0.561 58.478 59.018 0.035 0.000 1.413 154 C CB -0.759 26.983 27.740 0.003 0.000 1.952 154 C HN 0.686 nan 8.230 nan 0.000 0.428 155 V N 8.796 128.673 119.914 -0.062 0.000 2.347 155 V HA 0.638 4.758 4.120 0.000 0.000 0.280 155 V C -0.862 175.072 176.094 -0.266 0.000 1.021 155 V CA -0.192 62.001 62.300 -0.178 0.000 0.847 155 V CB 1.060 32.792 31.823 -0.152 0.000 0.990 155 V HN 0.798 nan 8.190 nan 0.000 0.444 156 L N 4.904 125.807 121.223 -0.534 0.000 2.343 156 L HA 0.770 5.110 4.340 0.000 0.000 0.264 156 L C 0.255 176.824 176.870 -0.502 0.000 1.050 156 L CA -0.480 54.052 54.840 -0.512 0.000 0.956 156 L CB 1.993 43.713 42.059 -0.565 0.000 1.576 156 L HN 0.622 nan 8.230 nan 0.000 0.521 157 T N 0.472 114.863 114.554 -0.272 0.000 2.886 157 T HA 0.299 4.649 4.350 0.000 0.000 0.292 157 T C -0.283 174.474 174.700 0.095 0.000 1.012 157 T CA -0.598 61.453 62.100 -0.082 0.000 0.982 157 T CB 1.785 70.633 68.868 -0.033 0.000 1.018 157 T HN 0.366 nan 8.240 nan 0.000 0.451 158 N N 1.581 120.402 118.700 0.201 0.000 2.458 158 N HA 0.112 4.852 4.740 0.000 0.000 0.270 158 N C 1.036 176.583 175.510 0.061 0.000 1.102 158 N CA 0.157 53.303 53.050 0.160 0.000 0.967 158 N CB 1.369 39.893 38.487 0.062 0.000 1.078 158 N HN 0.529 nan 8.380 nan 0.000 0.471 159 T N 2.873 117.454 114.554 0.044 0.000 2.737 159 T HA -0.137 4.213 4.350 0.000 0.000 0.265 159 T C 1.470 176.173 174.700 0.004 0.000 1.038 159 T CA 1.069 63.184 62.100 0.025 0.000 1.144 159 T CB -0.045 68.840 68.868 0.027 0.000 0.866 159 T HN 0.644 nan 8.240 nan 0.000 0.434 160 E N 0.432 120.624 120.200 -0.014 0.000 2.106 160 E HA -0.145 4.206 4.350 0.000 0.000 0.192 160 E C 2.366 178.949 176.600 -0.028 0.000 0.984 160 E CA 1.534 57.918 56.400 -0.025 0.000 0.806 160 E CB 0.074 29.749 29.700 -0.042 0.000 0.750 160 E HN 0.652 nan 8.360 nan 0.000 0.458 161 T N -3.066 111.468 114.554 -0.033 0.000 3.010 161 T HA 0.154 4.504 4.350 0.000 0.000 0.252 161 T C 1.592 176.294 174.700 0.004 0.000 1.047 161 T CA 1.893 63.979 62.100 -0.024 0.000 1.140 161 T CB 0.327 69.168 68.868 -0.045 0.000 0.885 161 T HN 0.294 nan 8.240 nan 0.000 0.464 162 K N -0.727 119.682 120.400 0.016 0.000 3.578 162 K HA -0.034 4.286 4.320 0.000 0.000 0.268 162 K C 0.914 177.543 176.600 0.049 0.000 0.986 162 K CA 1.557 57.861 56.287 0.028 0.000 1.133 162 K CB -2.741 29.769 32.500 0.017 0.000 1.317 162 K HN 1.780 nan 8.250 nan 0.000 0.517 163 V N 2.613 122.568 119.914 0.067 0.000 2.585 163 V HA 0.489 4.609 4.120 0.000 0.000 0.296 163 V C 0.685 176.867 176.094 0.148 0.000 1.035 163 V CA 0.477 62.840 62.300 0.104 0.000 1.084 163 V CB 0.380 32.274 31.823 0.119 0.000 0.953 163 V HN 0.491 nan 8.190 nan 0.000 0.483 164 K N 4.849 125.312 120.400 0.104 0.000 2.218 164 K HA 0.665 4.985 4.320 0.000 0.000 0.276 164 K C -0.712 175.991 176.600 0.171 0.000 1.022 164 K CA 0.078 56.395 56.287 0.050 0.000 0.946 164 K CB 1.070 33.534 32.500 -0.059 0.000 1.000 164 K HN 0.773 nan 8.250 nan 0.000 0.468 165 F N -1.059 118.949 119.950 0.097 0.000 2.563 165 F HA 0.625 5.152 4.527 0.000 0.000 0.316 165 F C -0.912 174.917 175.800 0.049 0.000 1.076 165 F CA -1.313 56.746 58.000 0.098 0.000 0.921 165 F CB 0.946 40.059 39.000 0.189 0.000 1.209 165 F HN 0.032 nan 8.300 nan 0.000 0.462 166 V N 3.939 123.968 119.914 0.191 0.000 2.540 166 V HA 0.489 4.609 4.120 0.000 0.000 0.302 166 V C -0.266 175.935 176.094 0.178 0.000 1.035 166 V CA -0.793 61.571 62.300 0.107 0.000 0.873 166 V CB 1.707 33.574 31.823 0.074 0.000 0.992 166 V HN 0.770 nan 8.190 nan 0.000 0.428 167 I N 4.399 125.059 120.570 0.150 0.000 2.362 167 I HA 0.500 4.670 4.170 0.000 0.000 0.289 167 I C -0.698 175.459 176.117 0.067 0.000 0.994 167 I CA -0.674 60.694 61.300 0.112 0.000 1.158 167 I CB 1.908 39.967 38.000 0.098 0.000 1.315 167 I HN 0.314 nan 8.210 nan 0.000 0.451 168 V N 5.058 125.001 119.914 0.049 0.000 2.409 168 V HA 0.671 4.791 4.120 0.000 0.000 0.291 168 V C -0.172 175.899 176.094 -0.037 0.000 1.020 168 V CA -0.320 61.977 62.300 -0.004 0.000 0.848 168 V CB 1.516 33.365 31.823 0.044 0.000 0.990 168 V HN 0.788 nan 8.190 nan 0.000 0.430 169 S N 3.982 119.633 115.700 -0.082 0.000 2.558 169 S HA 0.305 4.775 4.470 0.000 0.000 0.277 169 S C 0.108 174.669 174.600 -0.065 0.000 1.143 169 S CA -0.586 57.575 58.200 -0.065 0.000 0.865 169 S CB 1.227 64.329 63.200 -0.162 0.000 1.102 169 S HN 0.885 nan 8.310 nan 0.000 0.454 170 W N 4.225 125.476 121.300 -0.082 0.000 2.468 170 W HA 0.012 4.672 4.660 0.000 0.000 0.262 170 W C 0.752 177.232 176.519 -0.065 0.000 1.241 170 W CA 0.574 57.871 57.345 -0.079 0.000 1.232 170 W CB -0.678 28.748 29.460 -0.057 0.000 1.124 170 W HN 0.666 nan 8.180 nan 0.000 0.597 171 R N 0.758 120.820 120.500 -0.730 0.000 2.299 171 R HA 0.033 4.373 4.340 0.000 0.000 0.197 171 R C 1.498 177.598 176.300 -0.333 0.000 0.971 171 R CA 0.873 56.556 56.100 -0.695 0.000 1.030 171 R CB -0.374 29.441 30.300 -0.810 0.000 0.932 171 R HN 0.330 nan 8.270 nan 0.000 0.477 172 N N 0.091 118.647 118.700 -0.239 0.000 2.409 172 N HA -0.035 4.705 4.740 0.000 0.000 0.179 172 N C -0.382 175.059 175.510 -0.115 0.000 1.032 172 N CA -0.091 52.864 53.050 -0.158 0.000 0.898 172 N CB 0.202 38.611 38.487 -0.131 0.000 0.971 172 N HN -0.060 nan 8.380 nan 0.000 0.441 173 L N 2.655 123.816 121.223 -0.104 0.000 2.654 173 L HA 0.082 4.422 4.340 0.000 0.000 0.271 173 L C -1.978 174.858 176.870 -0.057 0.000 1.169 173 L CA -1.339 53.458 54.840 -0.072 0.000 0.947 173 L CB -0.290 41.750 42.059 -0.032 0.000 1.232 173 L HN -0.063 nan 8.230 nan 0.000 0.486 174 P HA 0.045 nan 4.420 nan 0.000 0.265 174 P C 0.648 177.942 177.300 -0.010 0.000 1.187 174 P CA 0.167 63.246 63.100 -0.034 0.000 0.766 174 P CB 0.566 32.239 31.700 -0.045 0.000 0.820 175 S N 0.199 115.902 115.700 0.005 0.000 2.383 175 S HA -0.033 4.437 4.470 0.000 0.000 0.229 175 S C 0.826 175.451 174.600 0.043 0.000 1.030 175 S CA 0.960 59.176 58.200 0.026 0.000 1.002 175 S CB -0.125 63.094 63.200 0.033 0.000 0.829 175 S HN 0.329 nan 8.310 nan 0.000 0.467 176 V N 1.099 121.044 119.914 0.051 0.000 2.888 176 V HA 0.574 4.694 4.120 0.000 0.000 0.309 176 V C -0.520 175.618 176.094 0.073 0.000 1.114 176 V CA -0.909 61.444 62.300 0.089 0.000 0.940 176 V CB 2.203 34.106 31.823 0.134 0.000 1.021 176 V HN 0.315 nan 8.190 nan 0.000 0.426 177 S N 4.423 120.180 115.700 0.096 0.000 2.532 177 S HA 0.879 5.349 4.470 0.000 0.000 0.301 177 S C -1.000 173.705 174.600 0.175 0.000 1.083 177 S CA -0.636 57.614 58.200 0.083 0.000 1.025 177 S CB 1.636 64.862 63.200 0.044 0.000 1.056 177 S HN 0.557 nan 8.310 nan 0.000 0.494 178 I N 2.596 123.257 120.570 0.151 0.000 2.478 178 I HA 0.387 4.557 4.170 0.000 0.000 0.287 178 I C -0.696 175.532 176.117 0.185 0.000 1.042 178 I CA -0.600 60.816 61.300 0.194 0.000 1.067 178 I CB 2.029 40.102 38.000 0.122 0.000 1.233 178 I HN 0.665 nan 8.210 nan 0.000 0.431 179 N N 4.934 123.782 118.700 0.247 0.000 2.776 179 N HA 0.155 4.895 4.740 0.000 0.000 0.245 179 N C -1.331 174.314 175.510 0.225 0.000 1.121 179 N CA -0.357 52.834 53.050 0.236 0.000 0.852 179 N CB 1.393 40.047 38.487 0.278 0.000 1.142 179 N HN 0.539 nan 8.380 nan 0.000 0.514 180 D N 2.526 123.016 120.400 0.150 0.000 2.396 180 D HA 0.206 4.846 4.640 0.000 0.000 0.225 180 D C -1.405 174.940 176.300 0.075 0.000 1.121 180 D CA -2.046 52.020 54.000 0.111 0.000 0.853 180 D CB 1.784 42.632 40.800 0.080 0.000 1.043 180 D HN 0.210 nan 8.370 nan 0.000 0.500 181 P HA -0.123 nan 4.420 nan 0.000 0.222 181 P C 1.610 178.913 177.300 0.006 0.000 1.147 181 P CA 0.144 63.243 63.100 -0.003 0.000 0.790 181 P CB 0.609 32.264 31.700 -0.075 0.000 0.780 182 L N -1.228 120.007 121.223 0.020 0.000 2.191 182 L HA -0.101 4.239 4.340 0.000 0.000 0.212 182 L C 2.114 179.003 176.870 0.031 0.000 1.103 182 L CA 1.494 56.347 54.840 0.022 0.000 0.769 182 L CB -1.567 40.511 42.059 0.031 0.000 0.908 182 L HN -0.057 nan 8.230 nan 0.000 0.438 183 L N -1.748 119.501 121.223 0.043 0.000 2.591 183 L HA 0.071 4.411 4.340 0.000 0.000 0.228 183 L C 1.761 178.657 176.870 0.043 0.000 1.133 183 L CA 0.975 55.845 54.840 0.049 0.000 0.880 183 L CB -0.467 41.632 42.059 0.067 0.000 1.033 183 L HN 0.253 nan 8.230 nan 0.000 0.450 184 M N -2.205 117.416 119.600 0.034 0.000 2.333 184 M HA 0.150 4.630 4.480 0.000 0.000 0.257 184 M C 1.667 177.978 176.300 0.018 0.000 1.078 184 M CA 0.317 55.635 55.300 0.029 0.000 1.005 184 M CB 0.507 33.124 32.600 0.028 0.000 1.444 184 M HN 0.103 nan 8.290 nan 0.000 0.496 185 I N 0.386 120.964 120.570 0.014 0.000 2.353 185 I HA -0.106 4.064 4.170 0.000 0.000 0.248 185 I C 2.285 178.408 176.117 0.009 0.000 1.119 185 I CA 1.118 62.422 61.300 0.007 0.000 1.417 185 I CB -0.300 37.703 38.000 0.005 0.000 1.078 185 I HN 0.353 nan 8.210 nan 0.000 0.421 186 G N 1.262 110.069 108.800 0.012 0.000 2.807 186 G HA2 -0.101 3.859 3.960 0.000 0.000 0.207 186 G HA3 -0.101 3.859 3.960 0.000 0.000 0.207 186 G C 0.559 175.466 174.900 0.011 0.000 1.151 186 G CA -0.111 44.995 45.100 0.011 0.000 0.800 186 G HN 0.263 nan 8.290 nan 0.000 0.523 187 K N 1.476 121.883 120.400 0.013 0.000 2.379 187 K HA 0.218 4.538 4.320 0.000 0.000 0.284 187 K C -2.376 174.230 176.600 0.010 0.000 1.044 187 K CA -1.343 54.953 56.287 0.014 0.000 0.974 187 K CB 0.870 33.381 32.500 0.018 0.000 0.962 187 K HN 0.032 nan 8.250 nan 0.000 0.474 188 P HA 0.018 nan 4.420 nan 0.000 0.274 188 P C 0.275 177.579 177.300 0.006 0.000 1.237 188 P CA -0.142 62.962 63.100 0.007 0.000 0.793 188 P CB 0.805 32.508 31.700 0.006 0.000 0.977 189 A N 2.496 125.319 122.820 0.004 0.000 1.873 189 A HA -0.237 4.083 4.320 0.000 0.000 0.218 189 A C 2.163 179.748 177.584 0.001 0.000 1.193 189 A CA 2.592 54.631 52.037 0.002 0.000 0.629 189 A CB -1.819 17.181 19.000 0.000 0.000 0.826 189 A HN 0.573 nan 8.150 nan 0.000 0.447 190 A N -0.761 122.059 122.820 0.000 0.000 1.908 190 A HA -0.101 4.219 4.320 0.000 0.000 0.218 190 A C 2.179 179.764 177.584 0.002 0.000 1.181 190 A CA 1.653 53.689 52.037 -0.001 0.000 0.627 190 A CB -0.553 18.446 19.000 -0.002 0.000 0.818 190 A HN 0.513 nan 8.150 nan 0.000 0.445 191 L N 0.249 121.477 121.223 0.008 0.000 2.093 191 L HA -0.132 4.208 4.340 0.000 0.000 0.208 191 L C 2.839 179.719 176.870 0.016 0.000 1.085 191 L CA 2.659 57.507 54.840 0.014 0.000 0.755 191 L CB -1.059 41.011 42.059 0.018 0.000 0.904 191 L HN 0.666 nan 8.230 nan 0.000 0.435 192 T N -2.675 111.887 114.554 0.013 0.000 2.985 192 T HA -0.014 4.337 4.350 0.000 0.000 0.266 192 T C 1.891 176.595 174.700 0.007 0.000 1.076 192 T CA 0.923 63.032 62.100 0.014 0.000 1.135 192 T CB -0.094 68.781 68.868 0.012 0.000 0.890 192 T HN 0.316 nan 8.240 nan 0.000 0.480 193 A N 1.749 124.569 122.820 0.000 0.000 1.855 193 A HA 0.395 4.715 4.320 0.000 0.000 0.215 193 A C 2.865 180.439 177.584 -0.016 0.000 1.191 193 A CA 1.813 53.844 52.037 -0.009 0.000 0.613 193 A CB -1.505 17.487 19.000 -0.013 0.000 0.829 193 A HN 0.769 nan 8.150 nan 0.000 0.442 194 A N -0.214 122.597 122.820 -0.014 0.000 1.877 194 A HA -0.120 4.200 4.320 0.000 0.000 0.216 194 A C 2.453 180.024 177.584 -0.022 0.000 1.186 194 A CA 2.715 54.737 52.037 -0.025 0.000 0.620 194 A CB -1.484 17.509 19.000 -0.013 0.000 0.822 194 A HN 0.757 nan 8.150 nan 0.000 0.443 195 T N -2.607 111.952 114.554 0.008 0.000 2.821 195 T HA 0.046 4.396 4.350 0.000 0.000 0.267 195 T C 1.914 176.624 174.700 0.016 0.000 1.046 195 T CA 1.487 63.606 62.100 0.031 0.000 1.139 195 T CB -0.924 67.979 68.868 0.057 0.000 0.871 195 T HN 0.427 nan 8.240 nan 0.000 0.454 196 G N 1.739 110.543 108.800 0.007 0.000 2.446 196 G HA2 -0.142 3.818 3.960 0.000 0.000 0.217 196 G HA3 -0.142 3.818 3.960 0.000 0.000 0.217 196 G C 1.634 176.518 174.900 -0.026 0.000 1.168 196 G CA 1.029 46.130 45.100 0.001 0.000 0.771 196 G HN 0.329 nan 8.290 nan 0.000 0.551 197 M N 0.758 120.330 119.600 -0.048 0.000 2.175 197 M HA -0.013 4.467 4.480 0.000 0.000 0.264 197 M C 2.055 178.274 176.300 -0.136 0.000 1.063 197 M CA 1.135 56.388 55.300 -0.078 0.000 1.119 197 M CB -0.972 31.579 32.600 -0.082 0.000 1.377 197 M HN 0.204 nan 8.290 nan 0.000 0.415 198 D N 0.547 120.850 120.400 -0.161 0.000 2.104 198 D HA -0.119 4.522 4.640 0.000 0.000 0.194 198 D C 1.896 177.927 176.300 -0.448 0.000 0.994 198 D CA 1.941 55.767 54.000 -0.289 0.000 0.830 198 D CB 0.061 40.786 40.800 -0.126 0.000 0.959 198 D HN 0.268 nan 8.370 nan 0.000 0.452 199 A N 0.651 123.375 122.820 -0.161 0.000 1.883 199 A HA -0.144 4.176 4.320 0.000 0.000 0.217 199 A C 2.522 180.096 177.584 -0.015 0.000 1.186 199 A CA 1.285 53.319 52.037 -0.004 0.000 0.624 199 A CB -0.999 18.052 19.000 0.085 0.000 0.822 199 A HN 0.421 nan 8.150 nan 0.000 0.444 200 L N -0.433 120.765 121.223 -0.042 0.000 2.012 200 L HA -0.189 4.151 4.340 0.000 0.000 0.210 200 L C 2.689 179.548 176.870 -0.019 0.000 1.073 200 L CA 2.325 57.153 54.840 -0.021 0.000 0.748 200 L CB -0.797 41.244 42.059 -0.030 0.000 0.891 200 L HN 0.450 nan 8.230 nan 0.000 0.431 201 T N -1.750 112.759 114.554 -0.075 0.000 2.684 201 T HA -0.250 4.100 4.350 0.000 0.000 0.267 201 T C 1.553 176.276 174.700 0.038 0.000 1.036 201 T CA 1.723 63.805 62.100 -0.029 0.000 1.148 201 T CB -0.567 68.260 68.868 -0.068 0.000 0.863 201 T HN 0.553 nan 8.240 nan 0.000 0.436 202 H N 0.905 119.988 119.070 0.022 0.000 2.319 202 H HA 0.012 4.568 4.556 0.000 0.000 0.299 202 H C 2.625 177.986 175.328 0.055 0.000 1.092 202 H CA 0.930 56.931 56.048 -0.079 0.000 1.302 202 H CB -0.169 29.544 29.762 -0.082 0.000 1.373 202 H HN 0.396 nan 8.280 nan 0.000 0.497 203 A N 0.836 123.765 122.820 0.182 0.000 1.873 203 A HA -0.157 4.164 4.320 0.000 0.000 0.215 203 A C 2.644 180.289 177.584 0.101 0.000 1.186 203 A CA 1.868 53.980 52.037 0.125 0.000 0.616 203 A CB -0.961 18.078 19.000 0.065 0.000 0.823 203 A HN 0.350 nan 8.150 nan 0.000 0.442 204 V N -2.008 117.950 119.914 0.073 0.000 2.323 204 V HA -0.178 3.942 4.120 0.000 0.000 0.244 204 V C 1.926 178.063 176.094 0.072 0.000 1.041 204 V CA 2.201 64.539 62.300 0.063 0.000 1.025 204 V CB -1.154 30.686 31.823 0.029 0.000 0.656 204 V HN 0.567 nan 8.190 nan 0.000 0.451 205 E N 1.237 121.486 120.200 0.081 0.000 2.085 205 E HA -0.180 4.170 4.350 0.000 0.000 0.194 205 E C 2.372 179.022 176.600 0.083 0.000 0.994 205 E CA 1.571 58.017 56.400 0.078 0.000 0.801 205 E CB -0.398 29.354 29.700 0.087 0.000 0.743 205 E HN 0.747 nan 8.360 nan 0.000 0.453 206 A N 0.637 123.534 122.820 0.129 0.000 1.969 206 A HA -0.183 4.137 4.320 0.000 0.000 0.218 206 A C 1.965 179.631 177.584 0.136 0.000 1.169 206 A CA 1.004 53.132 52.037 0.152 0.000 0.635 206 A CB -0.552 18.578 19.000 0.216 0.000 0.810 206 A HN 0.335 nan 8.150 nan 0.000 0.445 207 Y N 1.155 121.443 120.300 -0.020 0.000 2.242 207 Y HA -0.078 4.472 4.550 0.000 0.000 0.291 207 Y C 1.757 177.595 175.900 -0.103 0.000 1.137 207 Y CA 1.378 59.436 58.100 -0.071 0.000 1.181 207 Y CB -0.114 38.282 38.460 -0.105 0.000 0.989 207 Y HN 0.432 nan 8.280 nan 0.000 0.527 208 I N -2.331 118.116 120.570 -0.205 0.000 3.956 208 I HA 0.243 4.413 4.170 0.000 0.000 0.333 208 I C 1.013 177.044 176.117 -0.143 0.000 1.302 208 I CA -0.075 61.051 61.300 -0.290 0.000 1.122 208 I CB -0.292 37.530 38.000 -0.296 0.000 1.013 208 I HN -0.000 nan 8.210 nan 0.000 0.405 209 S N 1.675 117.334 115.700 -0.068 0.000 2.573 209 S HA 0.057 4.528 4.470 0.000 0.000 0.277 209 S C 1.274 175.861 174.600 -0.022 0.000 1.346 209 S CA -0.091 58.101 58.200 -0.012 0.000 1.034 209 S CB 0.850 64.082 63.200 0.053 0.000 0.879 209 S HN 0.409 nan 8.310 nan 0.000 0.528 210 K N 1.189 121.585 120.400 -0.008 0.000 2.152 210 K HA -0.097 4.223 4.320 0.000 0.000 0.206 210 K C 0.486 177.144 176.600 0.097 0.000 1.048 210 K CA 1.518 57.807 56.287 0.003 0.000 0.933 210 K CB -0.077 32.390 32.500 -0.056 0.000 0.721 210 K HN 0.628 nan 8.250 nan 0.000 0.447 211 D N 0.004 120.491 120.400 0.146 0.000 2.349 211 D HA 0.060 4.700 4.640 0.000 0.000 0.214 211 D C 0.108 176.478 176.300 0.117 0.000 1.063 211 D CA 0.079 54.229 54.000 0.251 0.000 0.847 211 D CB 0.235 41.203 40.800 0.280 0.000 0.933 211 D HN 0.108 nan 8.370 nan 0.000 0.513 212 A N 1.787 124.613 122.820 0.011 0.000 2.483 212 A HA 0.318 4.638 4.320 0.000 0.000 0.238 212 A C 0.690 178.127 177.584 -0.245 0.000 1.070 212 A CA -0.083 51.896 52.037 -0.096 0.000 0.770 212 A CB 0.219 19.166 19.000 -0.088 0.000 1.008 212 A HN 0.336 nan 8.150 nan 0.000 0.497 213 N N 0.989 119.491 118.700 -0.329 0.000 2.732 213 N HA 0.344 5.084 4.740 0.000 0.000 0.259 213 N C -2.909 172.473 175.510 -0.214 0.000 1.402 213 N CA -1.703 51.104 53.050 -0.406 0.000 0.829 213 N CB 1.259 39.178 38.487 -0.946 0.000 1.495 213 N HN 0.093 nan 8.380 nan 0.000 0.511 214 P HA -0.162 nan 4.420 nan 0.000 0.217 214 P C 1.567 178.805 177.300 -0.102 0.000 1.151 214 P CA 1.084 64.131 63.100 -0.088 0.000 0.849 214 P CB 0.247 31.903 31.700 -0.073 0.000 0.787 215 V N -1.291 118.526 119.914 -0.163 0.000 2.427 215 V HA -0.193 3.927 4.120 0.000 0.000 0.248 215 V C 2.392 178.398 176.094 -0.147 0.000 1.051 215 V CA 2.357 64.530 62.300 -0.211 0.000 1.048 215 V CB -1.649 29.969 31.823 -0.342 0.000 0.666 215 V HN 0.183 nan 8.190 nan 0.000 0.456 216 T N -0.618 113.884 114.554 -0.087 0.000 2.896 216 T HA -0.125 4.225 4.350 0.000 0.000 0.263 216 T C 1.605 176.338 174.700 0.055 0.000 1.050 216 T CA 1.289 63.411 62.100 0.036 0.000 1.140 216 T CB -0.287 68.587 68.868 0.010 0.000 0.877 216 T HN 0.451 nan 8.240 nan 0.000 0.457 217 D N 1.331 121.758 120.400 0.045 0.000 2.178 217 D HA 0.042 4.682 4.640 0.000 0.000 0.202 217 D C 2.229 178.541 176.300 0.020 0.000 0.974 217 D CA 0.898 54.976 54.000 0.130 0.000 0.841 217 D CB -0.383 40.539 40.800 0.204 0.000 0.953 217 D HN 0.383 nan 8.370 nan 0.000 0.478 218 A N 1.178 123.990 122.820 -0.013 0.000 1.859 218 A HA -0.169 4.151 4.320 0.000 0.000 0.217 218 A C 2.323 179.884 177.584 -0.038 0.000 1.198 218 A CA 2.684 54.697 52.037 -0.040 0.000 0.629 218 A CB -0.897 18.071 19.000 -0.054 0.000 0.830 218 A HN 0.261 nan 8.150 nan 0.000 0.446 219 A N -0.719 122.099 122.820 -0.004 0.000 1.929 219 A HA 0.276 4.596 4.320 0.000 0.000 0.216 219 A C 2.497 180.079 177.584 -0.003 0.000 1.176 219 A CA 1.884 53.926 52.037 0.008 0.000 0.628 219 A CB -0.958 18.075 19.000 0.055 0.000 0.816 219 A HN 1.087 nan 8.150 nan 0.000 0.444 220 A N -0.367 122.456 122.820 0.004 0.000 1.902 220 A HA -0.111 4.210 4.320 0.000 0.000 0.217 220 A C 2.251 179.742 177.584 -0.154 0.000 1.181 220 A CA 1.811 53.838 52.037 -0.016 0.000 0.623 220 A CB -0.539 18.498 19.000 0.062 0.000 0.818 220 A HN 0.522 nan 8.150 nan 0.000 0.443 221 M N -1.443 118.002 119.600 -0.259 0.000 2.086 221 M HA -0.199 4.281 4.480 0.000 0.000 0.261 221 M C 2.469 178.654 176.300 -0.191 0.000 1.067 221 M CA 2.048 57.138 55.300 -0.350 0.000 1.116 221 M CB -0.305 32.084 32.600 -0.351 0.000 1.348 221 M HN 0.538 nan 8.290 nan 0.000 0.407 222 Q N 0.622 120.350 119.800 -0.121 0.000 2.124 222 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 222 Q C 1.902 177.869 176.000 -0.055 0.000 0.977 222 Q CA 2.161 57.917 55.803 -0.078 0.000 0.850 222 Q CB -0.273 28.433 28.738 -0.052 0.000 0.901 222 Q HN 0.476 nan 8.270 nan 0.000 0.429 223 A N 0.104 122.900 122.820 -0.040 0.000 1.902 223 A HA -0.146 4.174 4.320 0.000 0.000 0.217 223 A C 2.081 179.650 177.584 -0.027 0.000 1.181 223 A CA 1.545 53.578 52.037 -0.005 0.000 0.623 223 A CB -0.687 18.331 19.000 0.029 0.000 0.818 223 A HN 0.483 nan 8.150 nan 0.000 0.443 224 I N -1.168 119.360 120.570 -0.069 0.000 2.252 224 I HA -0.220 3.950 4.170 0.000 0.000 0.245 224 I C 2.655 178.726 176.117 -0.076 0.000 1.102 224 I CA 1.641 62.894 61.300 -0.078 0.000 1.385 224 I CB -0.269 37.652 38.000 -0.130 0.000 1.064 224 I HN 0.336 nan 8.210 nan 0.000 0.414 225 R N 1.163 121.608 120.500 -0.093 0.000 2.091 225 R HA -0.160 4.180 4.340 0.000 0.000 0.238 225 R C 2.275 178.521 176.300 -0.091 0.000 1.136 225 R CA 1.510 57.556 56.100 -0.091 0.000 0.959 225 R CB -0.210 30.031 30.300 -0.098 0.000 0.856 225 R HN 0.294 nan 8.270 nan 0.000 0.437 226 L N 0.013 121.190 121.223 -0.078 0.000 2.056 226 L HA -0.138 4.202 4.340 0.000 0.000 0.207 226 L C 2.360 179.202 176.870 -0.047 0.000 1.078 226 L CA 1.139 55.930 54.840 -0.082 0.000 0.749 226 L CB -0.288 41.762 42.059 -0.015 0.000 0.901 226 L HN 0.244 nan 8.230 nan 0.000 0.433 227 I N -0.147 120.409 120.570 -0.023 0.000 2.179 227 I HA -0.287 3.883 4.170 0.000 0.000 0.242 227 I C 2.819 178.922 176.117 -0.023 0.000 1.088 227 I CA 1.181 62.475 61.300 -0.011 0.000 1.357 227 I CB -0.506 37.491 38.000 -0.005 0.000 1.051 227 I HN 0.189 nan 8.210 nan 0.000 0.409 228 A N 0.784 123.583 122.820 -0.035 0.000 1.917 228 A HA -0.242 4.078 4.320 0.000 0.000 0.219 228 A C 2.320 179.881 177.584 -0.039 0.000 1.182 228 A CA 1.862 53.878 52.037 -0.036 0.000 0.633 228 A CB -0.608 18.366 19.000 -0.042 0.000 0.819 228 A HN 0.386 nan 8.150 nan 0.000 0.448 229 R N -1.241 119.224 120.500 -0.057 0.000 2.317 229 R HA 0.153 4.493 4.340 0.000 0.000 0.208 229 R C 0.695 176.968 176.300 -0.045 0.000 0.914 229 R CA 0.653 56.711 56.100 -0.069 0.000 1.060 229 R CB 0.134 30.360 30.300 -0.124 0.000 1.015 229 R HN 0.555 nan 8.270 nan 0.000 0.498 230 N N -1.092 117.597 118.700 -0.018 0.000 2.200 230 N HA -0.033 4.708 4.740 0.000 0.000 0.233 230 N C 1.060 176.588 175.510 0.029 0.000 1.236 230 N CA 0.011 53.079 53.050 0.030 0.000 0.845 230 N CB 0.337 38.875 38.487 0.086 0.000 1.257 230 N HN -0.002 nan 8.380 nan 0.000 0.472 231 L N 2.700 123.930 121.223 0.013 0.000 1.994 231 L HA 0.019 4.359 4.340 0.000 0.000 0.208 231 L C 2.327 179.201 176.870 0.006 0.000 1.071 231 L CA 1.778 56.624 54.840 0.009 0.000 0.745 231 L CB -0.542 41.517 42.059 -0.000 0.000 0.892 231 L HN -0.020 nan 8.230 nan 0.000 0.431 232 R N -1.073 119.427 120.500 0.001 0.000 2.119 232 R HA -0.249 4.091 4.340 0.000 0.000 0.246 232 R C 2.207 178.510 176.300 0.005 0.000 1.146 232 R CA 2.074 58.173 56.100 -0.001 0.000 0.962 232 R CB -0.186 30.112 30.300 -0.004 0.000 0.863 232 R HN 0.498 nan 8.270 nan 0.000 0.442 233 Q N -0.867 118.941 119.800 0.012 0.000 2.137 233 Q HA 0.016 4.356 4.340 0.000 0.000 0.198 233 Q C 1.953 177.964 176.000 0.018 0.000 0.960 233 Q CA 1.462 57.275 55.803 0.018 0.000 0.847 233 Q CB -0.006 28.750 28.738 0.030 0.000 0.915 233 Q HN 0.346 nan 8.270 nan 0.000 0.448 234 A N 0.304 123.135 122.820 0.019 0.000 1.898 234 A HA -0.117 4.203 4.320 0.000 0.000 0.216 234 A C 2.203 179.792 177.584 0.009 0.000 1.181 234 A CA 1.538 53.584 52.037 0.014 0.000 0.620 234 A CB -0.921 18.088 19.000 0.016 0.000 0.819 234 A HN 0.324 nan 8.150 nan 0.000 0.442 235 V N -1.455 118.463 119.914 0.006 0.000 2.809 235 V HA 0.087 4.207 4.120 0.000 0.000 0.256 235 V C 2.310 178.405 176.094 0.003 0.000 1.080 235 V CA 1.873 64.174 62.300 0.003 0.000 1.102 235 V CB -0.656 31.166 31.823 -0.000 0.000 0.705 235 V HN 0.520 nan 8.190 nan 0.000 0.475 236 A N 0.172 122.994 122.820 0.004 0.000 1.929 236 A HA 0.266 4.586 4.320 0.000 0.000 0.216 236 A C 1.120 178.706 177.584 0.004 0.000 1.176 236 A CA 1.649 53.688 52.037 0.003 0.000 0.628 236 A CB -0.224 18.779 19.000 0.004 0.000 0.816 236 A HN 0.753 nan 8.150 nan 0.000 0.444 237 L N -1.723 119.504 121.223 0.006 0.000 2.555 237 L HA 0.605 4.946 4.340 0.000 0.000 0.264 237 L C 0.913 177.786 176.870 0.004 0.000 0.972 237 L CA 0.342 55.185 54.840 0.005 0.000 0.876 237 L CB 1.134 43.197 42.059 0.006 0.000 1.216 237 L HN 0.125 nan 8.230 nan 0.000 0.415 238 G N 1.302 110.104 108.800 0.003 0.000 2.432 238 G HA2 -0.213 3.748 3.960 0.000 0.000 0.219 238 G HA3 -0.213 3.748 3.960 0.000 0.000 0.219 238 G C 1.116 176.016 174.900 0.000 0.000 1.135 238 G CA 0.934 46.036 45.100 0.003 0.000 0.767 238 G HN 0.753 nan 8.290 nan 0.000 0.550 239 S N 0.274 115.975 115.700 0.000 0.000 2.607 239 S HA 0.027 4.497 4.470 0.000 0.000 0.224 239 S C 1.067 175.665 174.600 -0.004 0.000 0.969 239 S CA -0.090 58.109 58.200 -0.002 0.000 0.927 239 S CB -0.223 62.977 63.200 0.000 0.000 0.772 239 S HN 0.226 nan 8.310 nan 0.000 0.533 240 N N 2.315 121.013 118.700 -0.003 0.000 2.406 240 N HA 0.104 4.844 4.740 0.000 0.000 0.269 240 N C 0.782 176.281 175.510 -0.019 0.000 1.210 240 N CA -0.150 52.898 53.050 -0.004 0.000 0.966 240 N CB -0.074 38.417 38.487 0.006 0.000 1.293 240 N HN 0.383 nan 8.380 nan 0.000 0.491 241 L N 2.581 123.788 121.223 -0.028 0.000 2.042 241 L HA -0.221 4.119 4.340 0.000 0.000 0.210 241 L C 2.092 178.900 176.870 -0.103 0.000 1.076 241 L CA 1.576 56.384 54.840 -0.054 0.000 0.749 241 L CB -0.076 41.958 42.059 -0.043 0.000 0.893 241 L HN 0.684 nan 8.230 nan 0.000 0.432 242 Q N -0.643 119.103 119.800 -0.089 0.000 2.050 242 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 242 Q C 2.162 178.074 176.000 -0.147 0.000 0.980 242 Q CA 1.968 57.676 55.803 -0.159 0.000 0.840 242 Q CB -0.067 28.655 28.738 -0.026 0.000 0.898 242 Q HN 0.626 nan 8.270 nan 0.000 0.424 243 A N 0.462 123.283 122.820 0.002 0.000 1.902 243 A HA -0.184 4.136 4.320 0.000 0.000 0.217 243 A C 2.044 179.625 177.584 -0.005 0.000 1.181 243 A CA 1.450 53.527 52.037 0.067 0.000 0.623 243 A CB -0.423 18.610 19.000 0.054 0.000 0.818 243 A HN 0.215 nan 8.150 nan 0.000 0.443 244 R N 0.096 120.561 120.500 -0.059 0.000 2.081 244 R HA -0.082 4.258 4.340 0.000 0.000 0.235 244 R C 2.045 178.237 176.300 -0.181 0.000 1.131 244 R CA 1.794 57.845 56.100 -0.082 0.000 0.960 244 R CB -0.602 29.660 30.300 -0.064 0.000 0.856 244 R HN 0.749 nan 8.270 nan 0.000 0.436 245 E N -1.266 118.752 120.200 -0.303 0.000 2.049 245 E HA -0.236 4.114 4.350 0.000 0.000 0.198 245 E C 1.781 177.893 176.600 -0.814 0.000 1.007 245 E CA 1.622 57.662 56.400 -0.600 0.000 0.809 245 E CB -0.226 29.096 29.700 -0.630 0.000 0.749 245 E HN 0.334 nan 8.360 nan 0.000 0.450 246 Y N -0.335 119.754 120.300 -0.352 0.000 2.242 246 Y HA -0.146 4.404 4.550 0.000 0.000 0.291 246 Y C 2.256 178.073 175.900 -0.139 0.000 1.137 246 Y CA 0.757 58.739 58.100 -0.198 0.000 1.181 246 Y CB -0.233 38.199 38.460 -0.048 0.000 0.989 246 Y HN 0.089 nan 8.280 nan 0.000 0.527 247 M N -0.565 119.052 119.600 0.029 0.000 2.159 247 M HA -0.136 4.344 4.480 0.000 0.000 0.263 247 M C 2.424 178.724 176.300 -0.000 0.000 1.063 247 M CA 1.498 56.811 55.300 0.022 0.000 1.110 247 M CB -1.557 31.052 32.600 0.016 0.000 1.374 247 M HN 0.277 nan 8.290 nan 0.000 0.411 248 A N -0.600 122.163 122.820 -0.095 0.000 1.902 248 A HA -0.185 4.135 4.320 0.000 0.000 0.217 248 A C 1.908 179.528 177.584 0.059 0.000 1.181 248 A CA 1.435 53.441 52.037 -0.050 0.000 0.623 248 A CB -0.869 18.059 19.000 -0.121 0.000 0.818 248 A HN 0.424 nan 8.150 nan 0.000 0.443 249 Y N -0.312 119.995 120.300 0.012 0.000 2.220 249 Y HA 0.066 4.616 4.550 0.000 0.000 0.291 249 Y C 2.957 178.832 175.900 -0.042 0.000 1.129 249 Y CA 0.056 58.110 58.100 -0.077 0.000 1.161 249 Y CB -1.352 37.079 38.460 -0.047 0.000 0.997 249 Y HN 0.310 nan 8.280 nan 0.000 0.522 250 A N -0.631 122.289 122.820 0.167 0.000 1.883 250 A HA -0.227 4.093 4.320 0.000 0.000 0.217 250 A C 2.615 180.264 177.584 0.109 0.000 1.186 250 A CA 2.185 54.286 52.037 0.107 0.000 0.624 250 A CB -1.213 17.837 19.000 0.083 0.000 0.822 250 A HN 0.388 nan 8.150 nan 0.000 0.444 251 S N -0.850 114.921 115.700 0.117 0.000 2.368 251 S HA -0.154 4.316 4.470 0.000 0.000 0.225 251 S C 1.949 176.642 174.600 0.156 0.000 1.030 251 S CA 1.557 59.850 58.200 0.155 0.000 0.999 251 S CB -0.484 62.804 63.200 0.148 0.000 0.844 251 S HN 0.506 nan 8.310 nan 0.000 0.459 252 L N 1.363 122.649 121.223 0.106 0.000 2.017 252 L HA 0.046 4.386 4.340 0.000 0.000 0.208 252 L C 2.156 179.045 176.870 0.033 0.000 1.073 252 L CA 1.738 56.611 54.840 0.055 0.000 0.745 252 L CB -0.565 41.489 42.059 -0.008 0.000 0.894 252 L HN 0.379 nan 8.230 nan 0.000 0.432 253 L N -0.712 120.529 121.223 0.031 0.000 2.093 253 L HA -0.139 4.202 4.340 0.000 0.000 0.208 253 L C 2.656 179.572 176.870 0.076 0.000 1.085 253 L CA 1.090 55.945 54.840 0.025 0.000 0.755 253 L CB -0.840 41.225 42.059 0.010 0.000 0.904 253 L HN 0.368 nan 8.230 nan 0.000 0.435 254 A N 0.169 123.068 122.820 0.133 0.000 1.933 254 A HA -0.107 4.213 4.320 0.000 0.000 0.218 254 A C 2.391 180.160 177.584 0.309 0.000 1.175 254 A CA 1.637 53.809 52.037 0.226 0.000 0.628 254 A CB -1.190 17.979 19.000 0.282 0.000 0.814 254 A HN 0.435 nan 8.150 nan 0.000 0.444 255 G N -0.430 108.503 108.800 0.221 0.000 2.453 255 G HA2 -0.249 3.711 3.960 0.000 0.000 0.215 255 G HA3 -0.249 3.711 3.960 0.000 0.000 0.215 255 G C 1.610 176.390 174.900 -0.201 0.000 1.201 255 G CA 1.253 46.375 45.100 0.036 0.000 0.784 255 G HN 0.445 nan 8.290 nan 0.000 0.545 256 M N 0.909 120.445 119.600 -0.107 0.000 2.195 256 M HA -0.033 4.447 4.480 0.000 0.000 0.260 256 M C 2.867 179.111 176.300 -0.094 0.000 1.066 256 M CA 1.332 56.543 55.300 -0.148 0.000 1.089 256 M CB -0.138 32.445 32.600 -0.028 0.000 1.377 256 M HN 0.353 nan 8.290 nan 0.000 0.411 257 A N 0.420 123.251 122.820 0.019 0.000 1.832 257 A HA -0.143 4.177 4.320 0.000 0.000 0.214 257 A C 1.919 179.546 177.584 0.071 0.000 1.204 257 A CA 1.519 53.611 52.037 0.091 0.000 0.606 257 A CB -1.031 18.052 19.000 0.139 0.000 0.849 257 A HN 0.628 nan 8.150 nan 0.000 0.445 258 F N 0.686 120.639 119.950 0.006 0.000 2.325 258 F HA -0.025 4.502 4.527 0.000 0.000 0.299 258 F C 1.657 177.459 175.800 0.003 0.000 1.090 258 F CA 1.254 59.252 58.000 -0.003 0.000 1.392 258 F CB -0.641 38.329 39.000 -0.050 0.000 1.053 258 F HN 0.296 nan 8.300 nan 0.000 0.521 259 N N 0.802 118.987 118.700 -0.859 0.000 2.334 259 N HA -0.232 4.508 4.740 0.000 0.000 0.187 259 N C 0.458 175.811 175.510 -0.261 0.000 1.016 259 N CA 1.642 54.306 53.050 -0.643 0.000 0.879 259 N CB -0.242 37.874 38.487 -0.619 0.000 0.965 259 N HN 0.584 nan 8.380 nan 0.000 0.438 260 N N -1.305 117.302 118.700 -0.155 0.000 2.239 260 N HA 0.188 4.928 4.740 0.000 0.000 0.208 260 N C 0.840 176.397 175.510 0.079 0.000 1.200 260 N CA 0.064 53.093 53.050 -0.034 0.000 0.895 260 N CB 0.605 39.057 38.487 -0.057 0.000 1.085 260 N HN 0.078 nan 8.380 nan 0.000 0.500 261 A N 0.335 123.211 122.820 0.093 0.000 2.197 261 A HA 0.260 4.580 4.320 0.000 0.000 0.210 261 A C 0.122 177.808 177.584 0.171 0.000 1.180 261 A CA 0.034 52.145 52.037 0.123 0.000 0.846 261 A CB 0.121 19.183 19.000 0.102 0.000 0.884 261 A HN 0.168 nan 8.150 nan 0.000 0.487 262 N N -1.878 116.951 118.700 0.216 0.000 6.535 262 N HA -0.141 4.600 4.740 0.000 0.000 0.409 262 N C -0.376 175.263 175.510 0.215 0.000 0.975 262 N CA 1.217 54.424 53.050 0.261 0.000 1.813 262 N CB -0.786 37.845 38.487 0.241 0.000 0.751 262 N HN 0.266 nan 8.380 nan 0.000 0.467 263 L N -0.746 120.568 121.223 0.151 0.000 2.836 263 L HA 0.841 5.182 4.340 0.000 0.000 0.216 263 L C 1.697 178.631 176.870 0.107 0.000 1.861 263 L CA 0.077 54.951 54.840 0.057 0.000 2.145 263 L CB 0.276 42.234 42.059 -0.168 0.000 2.671 263 L HN 0.839 nan 8.230 nan 0.000 0.594 264 G N -2.470 106.407 108.800 0.128 0.000 2.933 264 G HA2 0.173 4.133 3.960 0.000 0.000 0.203 264 G HA3 0.173 4.133 3.960 0.000 0.000 0.203 264 G C -0.443 174.631 174.900 0.290 0.000 1.170 264 G CA -0.165 45.043 45.100 0.179 0.000 0.880 264 G HN 0.212 nan 8.290 nan 0.000 0.573 265 Y N 0.539 120.874 120.300 0.059 0.000 2.314 265 Y HA 0.003 4.553 4.550 0.000 0.000 0.293 265 Y C 3.135 179.010 175.900 -0.043 0.000 1.129 265 Y CA 0.921 59.024 58.100 0.005 0.000 1.201 265 Y CB -0.700 37.748 38.460 -0.020 0.000 0.999 265 Y HN 0.061 nan 8.280 nan 0.000 0.541 266 V N -0.649 119.350 119.914 0.141 0.000 2.287 266 V HA -0.335 3.786 4.120 0.000 0.000 0.248 266 V C 2.035 178.075 176.094 -0.089 0.000 1.053 266 V CA 2.439 64.742 62.300 0.006 0.000 1.027 266 V CB -0.812 31.029 31.823 0.029 0.000 0.646 266 V HN 0.325 nan 8.190 nan 0.000 0.447 267 H N -0.046 118.951 119.070 -0.121 0.000 2.395 267 H HA 0.126 4.682 4.556 0.000 0.000 0.299 267 H C 2.250 177.372 175.328 -0.342 0.000 1.070 267 H CA 1.380 57.262 56.048 -0.277 0.000 1.356 267 H CB -0.400 29.256 29.762 -0.177 0.000 1.401 267 H HN 0.418 nan 8.280 nan 0.000 0.524 268 A N 0.347 123.179 122.820 0.020 0.000 1.902 268 A HA -0.198 4.122 4.320 0.000 0.000 0.217 268 A C 2.223 179.803 177.584 -0.007 0.000 1.181 268 A CA 1.805 53.870 52.037 0.047 0.000 0.623 268 A CB -0.493 18.533 19.000 0.044 0.000 0.818 268 A HN 0.344 nan 8.150 nan 0.000 0.443 269 M N -0.986 118.567 119.600 -0.079 0.000 2.288 269 M HA 0.013 4.493 4.480 0.000 0.000 0.266 269 M C 2.398 178.736 176.300 0.064 0.000 1.072 269 M CA 1.087 56.364 55.300 -0.039 0.000 1.132 269 M CB -0.160 32.242 32.600 -0.330 0.000 1.386 269 M HN 0.447 nan 8.290 nan 0.000 0.432 270 A N -0.638 122.134 122.820 -0.080 0.000 2.014 270 A HA -0.126 4.194 4.320 0.000 0.000 0.218 270 A C 1.576 179.195 177.584 0.058 0.000 1.163 270 A CA 1.224 53.211 52.037 -0.082 0.000 0.652 270 A CB -1.080 17.721 19.000 -0.332 0.000 0.808 270 A HN 0.535 nan 8.150 nan 0.000 0.449 271 H N -0.707 118.436 119.070 0.122 0.000 2.457 271 H HA -0.097 4.459 4.556 0.000 0.000 0.294 271 H C 2.104 177.500 175.328 0.114 0.000 1.064 271 H CA 1.059 57.190 56.048 0.138 0.000 1.330 271 H CB 0.248 30.084 29.762 0.124 0.000 1.395 271 H HN 0.420 nan 8.280 nan 0.000 0.541 272 Q N 0.586 120.520 119.800 0.224 0.000 2.083 272 Q HA -0.060 4.280 4.340 0.000 0.000 0.198 272 Q C 2.501 178.608 176.000 0.179 0.000 0.969 272 Q CA 0.716 56.616 55.803 0.162 0.000 0.838 272 Q CB -0.305 28.513 28.738 0.134 0.000 0.900 272 Q HN 0.508 nan 8.270 nan 0.000 0.436 273 L N -0.049 121.322 121.223 0.247 0.000 2.017 273 L HA -0.091 4.249 4.340 0.000 0.000 0.208 273 L C 2.159 179.204 176.870 0.290 0.000 1.073 273 L CA 1.350 56.387 54.840 0.329 0.000 0.745 273 L CB -0.801 41.438 42.059 0.300 0.000 0.894 273 L HN 0.283 nan 8.230 nan 0.000 0.432 274 G N -1.139 107.793 108.800 0.221 0.000 2.776 274 G HA2 -0.015 3.945 3.960 0.000 0.000 0.209 274 G HA3 -0.015 3.945 3.960 0.000 0.000 0.209 274 G C 1.333 176.318 174.900 0.141 0.000 1.145 274 G CA 0.600 45.815 45.100 0.191 0.000 0.791 274 G HN 0.500 nan 8.290 nan 0.000 0.530 275 G N 0.434 109.304 108.800 0.117 0.000 2.556 275 G HA2 0.048 4.008 3.960 0.000 0.000 0.209 275 G HA3 0.048 4.008 3.960 0.000 0.000 0.209 275 G C 1.535 176.424 174.900 -0.017 0.000 1.159 275 G CA -0.009 45.129 45.100 0.063 0.000 0.828 275 G HN 0.351 nan 8.290 nan 0.000 0.553 276 L N -0.870 120.275 121.223 -0.130 0.000 2.446 276 L HA 0.224 4.565 4.340 0.000 0.000 0.219 276 L C 1.345 177.856 176.870 -0.598 0.000 1.116 276 L CA 0.658 55.240 54.840 -0.430 0.000 0.844 276 L CB 0.073 41.716 42.059 -0.693 0.000 0.970 276 L HN 0.259 nan 8.230 nan 0.000 0.457 277 Y N -1.498 118.840 120.300 0.063 0.000 2.610 277 Y HA 0.069 4.619 4.550 0.000 0.000 0.254 277 Y C 0.358 176.288 175.900 0.050 0.000 1.110 277 Y CA -1.277 56.853 58.100 0.051 0.000 1.238 277 Y CB -0.249 38.245 38.460 0.056 0.000 1.322 277 Y HN 0.281 nan 8.280 nan 0.000 0.547 278 D N -0.628 119.866 120.400 0.155 0.000 2.702 278 D HA -0.313 4.327 4.640 0.000 0.000 0.233 278 D C 0.132 176.512 176.300 0.133 0.000 1.164 278 D CA 0.608 54.681 54.000 0.122 0.000 0.638 278 D CB -1.387 39.462 40.800 0.081 0.000 1.041 278 D HN 0.408 nan 8.370 nan 0.000 0.422 279 M N -0.301 119.400 119.600 0.169 0.000 2.245 279 M HA 0.223 4.703 4.480 0.000 0.000 0.344 279 M C -1.884 174.480 176.300 0.107 0.000 1.170 279 M CA -1.331 54.046 55.300 0.128 0.000 1.135 279 M CB 0.618 33.301 32.600 0.138 0.000 1.574 279 M HN -0.127 nan 8.290 nan 0.000 0.452 280 P HA -0.053 nan 4.420 nan 0.000 0.262 280 P C -0.281 177.070 177.300 0.085 0.000 1.182 280 P CA 0.450 63.598 63.100 0.079 0.000 0.761 280 P CB 0.324 32.052 31.700 0.046 0.000 0.795 281 H N 3.255 122.341 119.070 0.028 0.000 2.390 281 H HA -0.157 4.400 4.556 0.000 0.000 0.298 281 H C 2.018 177.310 175.328 -0.060 0.000 1.106 281 H CA 2.546 58.596 56.048 0.005 0.000 1.297 281 H CB -0.472 29.319 29.762 0.047 0.000 1.375 281 H HN 0.540 nan 8.280 nan 0.000 0.509 282 G N -0.215 108.544 108.800 -0.069 0.000 2.402 282 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 282 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 282 G C 1.813 176.622 174.900 -0.153 0.000 1.162 282 G CA 1.487 46.504 45.100 -0.138 0.000 0.777 282 G HN 0.500 nan 8.290 nan 0.000 0.539 283 V N -1.183 118.677 119.914 -0.090 0.000 2.667 283 V HA 0.246 4.366 4.120 0.000 0.000 0.252 283 V C 2.863 178.902 176.094 -0.091 0.000 1.065 283 V CA 1.612 63.867 62.300 -0.074 0.000 1.083 283 V CB -0.726 31.074 31.823 -0.038 0.000 0.692 283 V HN 0.370 nan 8.190 nan 0.000 0.468 284 A N 1.254 124.009 122.820 -0.109 0.000 1.898 284 A HA -0.190 4.130 4.320 0.000 0.000 0.216 284 A C 2.053 179.524 177.584 -0.189 0.000 1.181 284 A CA 2.188 54.163 52.037 -0.104 0.000 0.620 284 A CB -1.057 17.900 19.000 -0.071 0.000 0.819 284 A HN 0.665 nan 8.150 nan 0.000 0.442 285 N N -0.024 118.473 118.700 -0.338 0.000 2.120 285 N HA -0.065 4.675 4.740 0.000 0.000 0.188 285 N C 1.961 177.344 175.510 -0.212 0.000 1.024 285 N CA 1.191 54.014 53.050 -0.379 0.000 0.852 285 N CB -0.245 37.888 38.487 -0.590 0.000 1.003 285 N HN 0.488 nan 8.380 nan 0.000 0.424 286 A N 0.537 123.255 122.820 -0.170 0.000 1.877 286 A HA -0.109 4.212 4.320 0.000 0.000 0.216 286 A C 2.319 179.864 177.584 -0.066 0.000 1.186 286 A CA 1.255 53.228 52.037 -0.106 0.000 0.620 286 A CB -1.020 17.925 19.000 -0.091 0.000 0.822 286 A HN 0.214 nan 8.150 nan 0.000 0.443 287 V N -0.735 119.146 119.914 -0.056 0.000 2.490 287 V HA -0.146 3.974 4.120 0.000 0.000 0.250 287 V C 2.200 178.328 176.094 0.056 0.000 1.061 287 V CA 1.988 64.281 62.300 -0.012 0.000 1.064 287 V CB -0.373 31.435 31.823 -0.024 0.000 0.670 287 V HN 0.425 nan 8.190 nan 0.000 0.461 288 L N -0.957 120.266 121.223 0.000 0.000 2.209 288 L HA 0.097 4.437 4.340 0.000 0.000 0.207 288 L C 2.131 179.029 176.870 0.046 0.000 1.094 288 L CA 1.398 56.242 54.840 0.006 0.000 0.790 288 L CB -0.903 41.090 42.059 -0.110 0.000 0.932 288 L HN 0.268 nan 8.230 nan 0.000 0.447 289 L N 0.416 121.635 121.223 -0.006 0.000 1.991 289 L HA -0.264 4.076 4.340 0.000 0.000 0.221 289 L C -0.312 176.562 176.870 0.006 0.000 1.079 289 L CA 2.169 57.007 54.840 -0.004 0.000 0.778 289 L CB -1.248 40.795 42.059 -0.026 0.000 0.893 289 L HN 0.244 nan 8.230 nan 0.000 0.437 290 P HA -0.113 nan 4.420 nan 0.000 0.217 290 P C 1.011 178.209 177.300 -0.171 0.000 1.151 290 P CA 1.532 64.545 63.100 -0.145 0.000 0.828 290 P CB -0.150 31.378 31.700 -0.286 0.000 0.788 291 H N -1.104 117.948 119.070 -0.031 0.000 2.353 291 H HA -0.066 4.490 4.556 0.000 0.000 0.300 291 H C 1.831 177.147 175.328 -0.020 0.000 1.090 291 H CA 1.181 57.207 56.048 -0.037 0.000 1.327 291 H CB -1.056 28.666 29.762 -0.067 0.000 1.383 291 H HN -0.111 nan 8.280 nan 0.000 0.508 292 V N 0.694 120.664 119.914 0.093 0.000 2.453 292 V HA -0.202 3.918 4.120 0.000 0.000 0.247 292 V C 2.590 178.773 176.094 0.149 0.000 1.048 292 V CA 1.376 63.737 62.300 0.103 0.000 1.049 292 V CB -0.964 30.903 31.823 0.072 0.000 0.672 292 V HN 0.576 nan 8.190 nan 0.000 0.457 293 A N 0.826 123.712 122.820 0.109 0.000 1.883 293 A HA -0.310 4.010 4.320 0.000 0.000 0.217 293 A C 2.388 179.856 177.584 -0.194 0.000 1.186 293 A CA 2.421 54.525 52.037 0.112 0.000 0.624 293 A CB -0.622 18.499 19.000 0.202 0.000 0.822 293 A HN 0.549 nan 8.150 nan 0.000 0.444 294 R N -1.906 118.512 120.500 -0.137 0.000 2.083 294 R HA -0.230 4.110 4.340 0.000 0.000 0.237 294 R C 2.091 178.313 176.300 -0.130 0.000 1.137 294 R CA 2.175 58.167 56.100 -0.180 0.000 0.951 294 R CB -0.690 29.560 30.300 -0.084 0.000 0.851 294 R HN 0.582 nan 8.270 nan 0.000 0.434 295 Y N 1.240 121.462 120.300 -0.129 0.000 2.207 295 Y HA -0.150 4.400 4.550 0.000 0.000 0.287 295 Y C 1.361 177.184 175.900 -0.127 0.000 1.156 295 Y CA 1.920 59.964 58.100 -0.093 0.000 1.182 295 Y CB -0.122 38.319 38.460 -0.032 0.000 0.979 295 Y HN 0.201 nan 8.280 nan 0.000 0.521 296 N N 0.370 119.001 118.700 -0.115 0.000 2.467 296 N HA -0.067 4.673 4.740 0.000 0.000 0.184 296 N C 1.815 177.189 175.510 -0.228 0.000 1.106 296 N CA 0.583 53.549 53.050 -0.140 0.000 0.892 296 N CB -0.283 38.285 38.487 0.135 0.000 0.969 296 N HN 0.463 nan 8.380 nan 0.000 0.454 297 L N 1.246 122.145 121.223 -0.539 0.000 2.013 297 L HA -0.168 4.172 4.340 0.000 0.000 0.212 297 L C 1.975 178.703 176.870 -0.236 0.000 1.073 297 L CA 1.345 55.785 54.840 -0.666 0.000 0.753 297 L CB -0.307 41.388 42.059 -0.607 0.000 0.890 297 L HN 0.159 nan 8.230 nan 0.000 0.432 298 I N -2.781 117.659 120.570 -0.216 0.000 2.700 298 I HA -0.159 4.011 4.170 0.000 0.000 0.261 298 I C 2.324 178.376 176.117 -0.107 0.000 1.219 298 I CA 1.317 62.529 61.300 -0.147 0.000 1.463 298 I CB -0.728 37.173 38.000 -0.164 0.000 1.092 298 I HN 0.159 nan 8.210 nan 0.000 0.452 299 A N 0.928 123.686 122.820 -0.103 0.000 1.968 299 A HA -0.034 4.286 4.320 0.000 0.000 0.217 299 A C 1.277 178.849 177.584 -0.020 0.000 1.169 299 A CA 1.284 53.277 52.037 -0.073 0.000 0.638 299 A CB -0.279 18.669 19.000 -0.088 0.000 0.812 299 A HN 0.562 nan 8.150 nan 0.000 0.446 300 N N -1.667 117.067 118.700 0.057 0.000 2.824 300 N HA 0.213 4.953 4.740 0.000 0.000 0.224 300 N C -2.765 172.855 175.510 0.184 0.000 1.418 300 N CA -1.018 52.072 53.050 0.067 0.000 0.743 300 N CB 1.033 39.514 38.487 -0.011 0.000 1.395 300 N HN -0.127 nan 8.380 nan 0.000 0.548 301 P HA -0.044 nan 4.420 nan 0.000 0.217 301 P C 0.798 178.175 177.300 0.128 0.000 1.150 301 P CA 1.182 64.356 63.100 0.123 0.000 0.832 301 P CB 0.679 32.399 31.700 0.033 0.000 0.787 302 E N -0.186 120.053 120.200 0.065 0.000 2.110 302 E HA -0.154 4.197 4.350 0.000 0.000 0.193 302 E C 1.883 178.513 176.600 0.049 0.000 0.988 302 E CA 1.179 57.606 56.400 0.044 0.000 0.804 302 E CB -0.512 29.195 29.700 0.013 0.000 0.745 302 E HN 0.261 nan 8.360 nan 0.000 0.458 303 K N -0.582 119.821 120.400 0.004 0.000 2.155 303 K HA -0.031 4.289 4.320 0.000 0.000 0.203 303 K C 1.790 178.377 176.600 -0.020 0.000 1.052 303 K CA 0.734 56.982 56.287 -0.066 0.000 0.948 303 K CB -0.119 32.145 32.500 -0.394 0.000 0.728 303 K HN 0.138 nan 8.250 nan 0.000 0.448 304 F N 1.148 121.119 119.950 0.035 0.000 2.234 304 F HA -0.144 4.383 4.527 0.000 0.000 0.299 304 F C 2.444 178.269 175.800 0.041 0.000 1.087 304 F CA 1.004 59.030 58.000 0.043 0.000 1.340 304 F CB -0.333 38.670 39.000 0.005 0.000 1.031 304 F HN 0.026 nan 8.300 nan 0.000 0.500 305 A N -0.040 122.893 122.820 0.188 0.000 1.902 305 A HA -0.203 4.118 4.320 0.000 0.000 0.217 305 A C 1.984 179.617 177.584 0.082 0.000 1.181 305 A CA 2.034 54.136 52.037 0.108 0.000 0.623 305 A CB -0.789 18.257 19.000 0.076 0.000 0.818 305 A HN 0.245 nan 8.150 nan 0.000 0.443 306 D N 0.010 120.465 120.400 0.093 0.000 2.123 306 D HA -0.145 4.495 4.640 0.000 0.000 0.196 306 D C 1.808 178.126 176.300 0.030 0.000 0.992 306 D CA 1.288 55.336 54.000 0.080 0.000 0.833 306 D CB -0.339 40.573 40.800 0.186 0.000 0.954 306 D HN 0.526 nan 8.370 nan 0.000 0.455 307 I N 1.042 121.641 120.570 0.049 0.000 2.226 307 I HA -0.258 3.912 4.170 0.000 0.000 0.245 307 I C 2.474 178.598 176.117 0.012 0.000 1.100 307 I CA 1.008 62.306 61.300 -0.003 0.000 1.374 307 I CB -0.160 37.842 38.000 0.004 0.000 1.057 307 I HN -0.078 nan 8.210 nan 0.000 0.413 308 A N 0.240 123.089 122.820 0.049 0.000 1.883 308 A HA -0.311 4.009 4.320 0.000 0.000 0.217 308 A C 2.293 179.882 177.584 0.008 0.000 1.186 308 A CA 2.242 54.300 52.037 0.036 0.000 0.624 308 A CB -0.732 18.298 19.000 0.049 0.000 0.822 308 A HN 0.504 nan 8.150 nan 0.000 0.444 309 E N -0.897 119.306 120.200 0.004 0.000 2.077 309 E HA -0.171 4.180 4.350 0.000 0.000 0.193 309 E C 1.693 178.275 176.600 -0.030 0.000 0.989 309 E CA 1.016 57.410 56.400 -0.011 0.000 0.800 309 E CB -0.137 29.558 29.700 -0.007 0.000 0.746 309 E HN 0.370 nan 8.360 nan 0.000 0.452 310 L N 0.279 121.473 121.223 -0.047 0.000 2.275 310 L HA -0.049 4.291 4.340 0.000 0.000 0.215 310 L C 1.916 178.749 176.870 -0.062 0.000 1.119 310 L CA 1.464 56.260 54.840 -0.075 0.000 0.790 310 L CB -0.233 41.751 42.059 -0.125 0.000 0.919 310 L HN 0.310 nan 8.230 nan 0.000 0.443 311 M N -1.799 117.776 119.600 -0.042 0.000 2.453 311 M HA 0.241 4.721 4.480 0.000 0.000 0.239 311 M C 1.269 177.553 176.300 -0.028 0.000 1.151 311 M CA 0.623 55.903 55.300 -0.033 0.000 0.989 311 M CB 0.093 32.681 32.600 -0.019 0.000 1.548 311 M HN 0.352 nan 8.290 nan 0.000 0.479 312 G N 0.444 109.226 108.800 -0.029 0.000 2.176 312 G HA2 -0.170 3.790 3.960 0.000 0.000 0.253 312 G HA3 -0.170 3.790 3.960 0.000 0.000 0.253 312 G C -0.140 174.751 174.900 -0.016 0.000 0.979 312 G CA -0.285 44.800 45.100 -0.025 0.000 0.641 312 G HN 0.440 nan 8.290 nan 0.000 0.530 313 E N 0.608 120.801 120.200 -0.011 0.000 2.383 313 E HA 0.212 4.562 4.350 0.000 0.000 0.264 313 E C 0.319 176.916 176.600 -0.005 0.000 1.050 313 E CA -0.543 55.854 56.400 -0.006 0.000 0.896 313 E CB 0.669 30.369 29.700 0.001 0.000 0.982 313 E HN 0.283 nan 8.360 nan 0.000 0.424 314 N N 2.377 121.074 118.700 -0.004 0.000 2.488 314 N HA 0.051 4.791 4.740 0.000 0.000 0.274 314 N C 0.047 175.557 175.510 -0.000 0.000 1.111 314 N CA -0.098 52.950 53.050 -0.003 0.000 0.974 314 N CB 0.479 38.964 38.487 -0.004 0.000 1.089 314 N HN 0.309 nan 8.380 nan 0.000 0.465 315 I N 1.851 122.422 120.570 0.001 0.000 4.592 315 I HA -0.027 4.144 4.170 0.000 0.000 0.329 315 I C 1.617 177.736 176.117 0.003 0.000 1.309 315 I CA 0.318 61.621 61.300 0.004 0.000 1.243 315 I CB -1.188 36.816 38.000 0.008 0.000 1.241 315 I HN 0.484 nan 8.210 nan 0.000 0.434 316 T N 1.878 116.432 114.554 0.001 0.000 2.374 316 T HA -0.297 4.054 4.350 0.000 0.000 0.217 316 T C 1.491 176.192 174.700 0.001 0.000 1.488 316 T CA 2.406 64.506 62.100 0.000 0.000 1.061 316 T CB -0.929 67.939 68.868 -0.001 0.000 0.819 316 T HN 0.501 nan 8.240 nan 0.000 0.445 317 G N 0.741 109.541 108.800 0.001 0.000 3.605 317 G HA2 0.527 4.487 3.960 0.000 0.000 0.277 317 G HA3 0.527 4.487 3.960 0.000 0.000 0.277 317 G C 0.092 174.992 174.900 0.001 0.000 1.093 317 G CA -0.367 44.734 45.100 0.000 0.000 0.821 317 G HN 0.412 nan 8.290 nan 0.000 0.532 318 L N 1.873 123.097 121.223 0.002 0.000 2.375 318 L HA 0.362 4.702 4.340 0.000 0.000 0.271 318 L C 1.100 177.973 176.870 0.003 0.000 1.107 318 L CA -0.748 54.094 54.840 0.003 0.000 0.806 318 L CB 1.473 43.535 42.059 0.004 0.000 1.146 318 L HN 0.211 nan 8.230 nan 0.000 0.447 319 S N 0.318 116.019 115.700 0.002 0.000 2.576 319 S HA 0.030 4.500 4.470 0.000 0.000 0.272 319 S C 1.127 175.730 174.600 0.005 0.000 1.352 319 S CA -0.348 57.853 58.200 0.002 0.000 1.021 319 S CB 0.991 64.189 63.200 -0.002 0.000 0.887 319 S HN 0.675 nan 8.310 nan 0.000 0.542 320 T N 1.887 116.445 114.554 0.007 0.000 2.699 320 T HA -0.127 4.223 4.350 0.000 0.000 0.268 320 T C 1.695 176.404 174.700 0.015 0.000 1.036 320 T CA 1.920 64.029 62.100 0.015 0.000 1.147 320 T CB -0.675 68.202 68.868 0.015 0.000 0.862 320 T HN 0.527 nan 8.240 nan 0.000 0.446 321 L N 0.727 121.951 121.223 0.001 0.000 2.017 321 L HA -0.115 4.226 4.340 0.000 0.000 0.208 321 L C 2.559 179.423 176.870 -0.010 0.000 1.073 321 L CA 1.263 56.097 54.840 -0.010 0.000 0.745 321 L CB -0.576 41.471 42.059 -0.020 0.000 0.894 321 L HN 0.120 nan 8.230 nan 0.000 0.432 322 D N 0.093 120.490 120.400 -0.005 0.000 2.144 322 D HA -0.144 4.496 4.640 0.000 0.000 0.199 322 D C 2.241 178.544 176.300 0.004 0.000 0.984 322 D CA 1.456 55.454 54.000 -0.004 0.000 0.834 322 D CB -0.075 40.723 40.800 -0.003 0.000 0.955 322 D HN 0.311 nan 8.370 nan 0.000 0.465 323 A N 0.970 123.798 122.820 0.013 0.000 1.902 323 A HA -0.062 4.258 4.320 0.000 0.000 0.217 323 A C 2.311 179.922 177.584 0.045 0.000 1.181 323 A CA 2.243 54.295 52.037 0.026 0.000 0.623 323 A CB -0.748 18.270 19.000 0.029 0.000 0.818 323 A HN 0.234 nan 8.150 nan 0.000 0.443 324 A N -0.749 122.101 122.820 0.051 0.000 1.902 324 A HA -0.155 4.166 4.320 0.000 0.000 0.217 324 A C 1.976 179.574 177.584 0.024 0.000 1.181 324 A CA 1.689 53.774 52.037 0.080 0.000 0.623 324 A CB -0.461 18.574 19.000 0.058 0.000 0.818 324 A HN 0.443 nan 8.150 nan 0.000 0.443 325 E N 0.253 120.444 120.200 -0.014 0.000 2.118 325 E HA -0.188 4.162 4.350 0.000 0.000 0.195 325 E C 1.872 178.465 176.600 -0.012 0.000 0.992 325 E CA 1.219 57.600 56.400 -0.032 0.000 0.804 325 E CB -0.234 29.448 29.700 -0.031 0.000 0.741 325 E HN 0.626 nan 8.360 nan 0.000 0.458 326 K N -0.100 120.305 120.400 0.008 0.000 2.283 326 K HA -0.048 4.272 4.320 0.000 0.000 0.202 326 K C 2.005 178.620 176.600 0.025 0.000 1.048 326 K CA 0.767 57.061 56.287 0.011 0.000 0.948 326 K CB -0.000 32.507 32.500 0.013 0.000 0.742 326 K HN 0.025 nan 8.250 nan 0.000 0.458 327 A N 1.509 124.365 122.820 0.059 0.000 1.930 327 A HA -0.132 4.188 4.320 0.000 0.000 0.217 327 A C 1.958 179.586 177.584 0.074 0.000 1.175 327 A CA 1.033 53.129 52.037 0.098 0.000 0.627 327 A CB -0.284 18.847 19.000 0.218 0.000 0.815 327 A HN 0.070 nan 8.150 nan 0.000 0.443 328 I N 0.191 120.780 120.570 0.032 0.000 2.179 328 I HA -0.211 3.959 4.170 0.000 0.000 0.242 328 I C 2.902 178.998 176.117 -0.035 0.000 1.088 328 I CA 1.465 62.753 61.300 -0.020 0.000 1.357 328 I CB -1.785 36.167 38.000 -0.079 0.000 1.051 328 I HN 0.337 nan 8.210 nan 0.000 0.409 329 A N 0.887 123.690 122.820 -0.028 0.000 1.933 329 A HA -0.057 4.263 4.320 0.000 0.000 0.218 329 A C 2.571 180.141 177.584 -0.023 0.000 1.175 329 A CA 1.870 53.888 52.037 -0.031 0.000 0.628 329 A CB -0.718 18.269 19.000 -0.022 0.000 0.814 329 A HN 0.421 nan 8.150 nan 0.000 0.444 330 A N 0.121 122.935 122.820 -0.009 0.000 1.877 330 A HA -0.071 4.249 4.320 0.000 0.000 0.216 330 A C 2.115 179.691 177.584 -0.014 0.000 1.186 330 A CA 1.488 53.520 52.037 -0.008 0.000 0.620 330 A CB -0.606 18.396 19.000 0.002 0.000 0.822 330 A HN 0.484 nan 8.150 nan 0.000 0.443 331 I N -0.593 119.971 120.570 -0.010 0.000 2.127 331 I HA -0.242 3.928 4.170 0.000 0.000 0.241 331 I C 2.856 178.949 176.117 -0.040 0.000 1.075 331 I CA 1.943 63.232 61.300 -0.018 0.000 1.334 331 I CB -0.502 37.495 38.000 -0.005 0.000 1.040 331 I HN 0.476 nan 8.210 nan 0.000 0.405 332 T N 0.261 114.781 114.554 -0.057 0.000 2.867 332 T HA -0.199 4.151 4.350 0.000 0.000 0.268 332 T C 2.126 176.794 174.700 -0.053 0.000 1.057 332 T CA 1.177 63.232 62.100 -0.074 0.000 1.136 332 T CB -0.216 68.587 68.868 -0.108 0.000 0.874 332 T HN 0.217 nan 8.240 nan 0.000 0.466 333 R N -0.263 120.214 120.500 -0.039 0.000 2.081 333 R HA -0.026 4.314 4.340 0.000 0.000 0.235 333 R C 2.407 178.690 176.300 -0.028 0.000 1.131 333 R CA 1.479 57.561 56.100 -0.030 0.000 0.960 333 R CB -0.604 29.683 30.300 -0.022 0.000 0.856 333 R HN 0.447 nan 8.270 nan 0.000 0.436 334 L N 0.509 121.715 121.223 -0.028 0.000 2.017 334 L HA -0.120 4.220 4.340 0.000 0.000 0.208 334 L C 2.322 179.173 176.870 -0.031 0.000 1.073 334 L CA 2.038 56.862 54.840 -0.026 0.000 0.745 334 L CB -0.986 41.058 42.059 -0.024 0.000 0.894 334 L HN 0.042 nan 8.230 nan 0.000 0.432 335 S N -1.013 114.663 115.700 -0.039 0.000 2.365 335 S HA -0.260 4.210 4.470 0.000 0.000 0.225 335 S C 2.012 176.584 174.600 -0.045 0.000 1.039 335 S CA 2.050 60.222 58.200 -0.046 0.000 1.033 335 S CB -0.239 62.926 63.200 -0.058 0.000 0.887 335 S HN 0.515 nan 8.310 nan 0.000 0.447 336 M N 0.525 120.099 119.600 -0.044 0.000 2.156 336 M HA -0.066 4.414 4.480 0.000 0.000 0.264 336 M C 1.813 178.095 176.300 -0.029 0.000 1.067 336 M CA 1.344 56.620 55.300 -0.040 0.000 1.131 336 M CB -0.670 31.907 32.600 -0.038 0.000 1.368 336 M HN 0.221 nan 8.290 nan 0.000 0.416 337 D N 1.123 121.508 120.400 -0.025 0.000 2.123 337 D HA -0.139 4.501 4.640 0.000 0.000 0.196 337 D C 1.715 178.005 176.300 -0.017 0.000 0.992 337 D CA 1.348 55.337 54.000 -0.018 0.000 0.833 337 D CB -0.348 40.443 40.800 -0.016 0.000 0.954 337 D HN 0.552 nan 8.370 nan 0.000 0.455 338 I N -3.656 116.902 120.570 -0.020 0.000 3.684 338 I HA 0.281 4.451 4.170 0.000 0.000 0.304 338 I C 1.107 177.212 176.117 -0.019 0.000 1.278 338 I CA 0.566 61.856 61.300 -0.017 0.000 1.272 338 I CB -0.127 37.863 38.000 -0.017 0.000 1.029 338 I HN 0.017 nan 8.210 nan 0.000 0.458 339 G N 2.182 110.968 108.800 -0.023 0.000 2.137 339 G HA2 -0.182 3.778 3.960 0.000 0.000 0.237 339 G HA3 -0.182 3.778 3.960 0.000 0.000 0.237 339 G C 0.044 174.926 174.900 -0.030 0.000 1.002 339 G CA -0.194 44.891 45.100 -0.024 0.000 0.702 339 G HN 0.336 nan 8.290 nan 0.000 0.515 340 I N 1.987 122.535 120.570 -0.037 0.000 2.618 340 I HA 0.175 4.345 4.170 0.000 0.000 0.284 340 I C -1.152 174.931 176.117 -0.057 0.000 1.146 340 I CA -2.209 59.064 61.300 -0.045 0.000 1.425 340 I CB 0.031 38.000 38.000 -0.051 0.000 1.383 340 I HN 0.022 nan 8.210 nan 0.000 0.562 341 P HA 0.054 nan 4.420 nan 0.000 0.268 341 P C -0.105 177.128 177.300 -0.111 0.000 1.204 341 P CA -0.202 62.856 63.100 -0.069 0.000 0.768 341 P CB 0.918 32.587 31.700 -0.052 0.000 0.842 342 Q N 0.943 120.629 119.800 -0.190 0.000 2.391 342 Q HA 0.042 4.382 4.340 0.000 0.000 0.211 342 Q C 0.058 175.738 176.000 -0.534 0.000 0.908 342 Q CA 1.039 56.615 55.803 -0.379 0.000 0.920 342 Q CB 0.073 28.491 28.738 -0.534 0.000 1.056 342 Q HN 0.694 nan 8.270 nan 0.000 0.523 343 H N -0.581 118.452 119.070 -0.062 0.000 2.609 343 H HA 0.263 4.819 4.556 0.000 0.000 0.344 343 H C 0.686 175.907 175.328 -0.178 0.000 1.040 343 H CA -0.394 55.577 56.048 -0.129 0.000 1.216 343 H CB 1.693 31.345 29.762 -0.183 0.000 1.529 343 H HN -0.139 nan 8.280 nan 0.000 0.519 344 L N 1.529 122.729 121.223 -0.038 0.000 2.261 344 L HA -0.176 4.164 4.340 0.000 0.000 0.216 344 L C 2.689 179.462 176.870 -0.161 0.000 1.114 344 L CA 1.114 55.943 54.840 -0.019 0.000 0.777 344 L CB -0.191 41.995 42.059 0.213 0.000 0.910 344 L HN 0.619 nan 8.230 nan 0.000 0.440 345 R N 0.369 120.559 120.500 -0.518 0.000 2.105 345 R HA -0.191 4.149 4.340 0.000 0.000 0.239 345 R C 1.608 177.764 176.300 -0.240 0.000 1.135 345 R CA 1.876 57.625 56.100 -0.584 0.000 0.967 345 R CB -0.153 29.574 30.300 -0.954 0.000 0.861 345 R HN 0.397 nan 8.270 nan 0.000 0.442 346 D N 0.317 120.616 120.400 -0.169 0.000 2.219 346 D HA -0.116 4.525 4.640 0.000 0.000 0.205 346 D C 1.325 177.574 176.300 -0.085 0.000 0.970 346 D CA 0.653 54.596 54.000 -0.095 0.000 0.851 346 D CB 0.152 40.919 40.800 -0.054 0.000 0.943 346 D HN 0.225 nan 8.370 nan 0.000 0.488 347 L N -0.281 120.880 121.223 -0.104 0.000 2.592 347 L HA 0.211 4.551 4.340 0.000 0.000 0.227 347 L C 1.414 178.184 176.870 -0.167 0.000 1.127 347 L CA 0.481 55.257 54.840 -0.107 0.000 0.884 347 L CB -0.733 41.269 42.059 -0.095 0.000 1.065 347 L HN 0.094 nan 8.230 nan 0.000 0.457 348 G N 0.154 108.854 108.800 -0.167 0.000 2.149 348 G HA2 -0.222 3.738 3.960 0.000 0.000 0.235 348 G HA3 -0.222 3.738 3.960 0.000 0.000 0.235 348 G C 0.179 174.850 174.900 -0.381 0.000 1.018 348 G CA 0.209 45.201 45.100 -0.180 0.000 0.728 348 G HN 0.134 nan 8.290 nan 0.000 0.508 349 V N -0.254 119.432 119.914 -0.381 0.000 2.644 349 V HA 0.605 4.725 4.120 0.000 0.000 0.295 349 V C 0.612 176.730 176.094 0.040 0.000 1.053 349 V CA -0.265 61.790 62.300 -0.409 0.000 0.987 349 V CB 1.746 33.487 31.823 -0.136 0.000 1.006 349 V HN 0.321 nan 8.190 nan 0.000 0.472 350 K N 1.949 122.352 120.400 0.005 0.000 2.270 350 K HA 0.382 4.702 4.320 0.000 0.000 0.255 350 K C 0.792 176.988 176.600 -0.674 0.000 0.936 350 K CA -0.571 55.624 56.287 -0.153 0.000 0.809 350 K CB 1.798 34.255 32.500 -0.073 0.000 1.131 350 K HN 0.646 nan 8.250 nan 0.000 0.427 351 E N 0.249 119.871 120.200 -0.963 0.000 2.267 351 E HA -0.170 4.180 4.350 0.000 0.000 0.197 351 E C 1.041 177.023 176.600 -1.030 0.000 0.998 351 E CA 1.725 57.236 56.400 -1.481 0.000 0.830 351 E CB 0.154 29.268 29.700 -0.977 0.000 0.751 351 E HN 0.696 nan 8.360 nan 0.000 0.491 352 T N -1.588 112.622 114.554 -0.573 0.000 3.067 352 T HA -0.029 4.321 4.350 0.000 0.000 0.261 352 T C 1.170 175.728 174.700 -0.237 0.000 1.110 352 T CA 0.385 62.298 62.100 -0.312 0.000 1.113 352 T CB 0.107 68.859 68.868 -0.192 0.000 0.917 352 T HN -0.105 nan 8.240 nan 0.000 0.499 353 D N 0.353 120.575 120.400 -0.296 0.000 2.349 353 D HA 0.180 4.821 4.640 0.000 0.000 0.224 353 D C 0.857 177.149 176.300 -0.013 0.000 1.029 353 D CA -0.047 53.890 54.000 -0.105 0.000 0.879 353 D CB -0.186 40.605 40.800 -0.014 0.000 0.906 353 D HN 0.295 nan 8.370 nan 0.000 0.528 354 F N 0.743 120.587 119.950 -0.177 0.000 2.128 354 F HA 0.046 4.573 4.527 0.000 0.000 0.295 354 F C -0.392 175.323 175.800 -0.140 0.000 1.100 354 F CA -0.035 57.801 58.000 -0.274 0.000 1.260 354 F CB -2.026 36.862 39.000 -0.187 0.000 1.009 354 F HN 0.048 nan 8.300 nan 0.000 0.476 355 P HA -0.246 nan 4.420 nan 0.000 0.215 355 P C 1.684 179.037 177.300 0.088 0.000 1.157 355 P CA 1.673 64.832 63.100 0.100 0.000 0.874 355 P CB -0.392 31.357 31.700 0.082 0.000 0.790 356 Y N -0.604 119.693 120.300 -0.006 0.000 2.242 356 Y HA -0.128 4.422 4.550 0.000 0.000 0.291 356 Y C 2.265 178.160 175.900 -0.008 0.000 1.137 356 Y CA 1.543 59.636 58.100 -0.013 0.000 1.181 356 Y CB -0.866 37.575 38.460 -0.033 0.000 0.989 356 Y HN -0.194 nan 8.280 nan 0.000 0.527 357 M N -0.227 119.246 119.600 -0.212 0.000 2.159 357 M HA -0.183 4.298 4.480 0.000 0.000 0.263 357 M C 2.440 178.675 176.300 -0.109 0.000 1.063 357 M CA 1.619 56.759 55.300 -0.267 0.000 1.110 357 M CB -0.402 32.012 32.600 -0.311 0.000 1.374 357 M HN 0.487 nan 8.290 nan 0.000 0.411 358 A N -0.126 122.687 122.820 -0.011 0.000 1.898 358 A HA -0.217 4.103 4.320 0.000 0.000 0.216 358 A C 1.922 179.468 177.584 -0.063 0.000 1.181 358 A CA 1.908 53.968 52.037 0.037 0.000 0.620 358 A CB -0.763 18.274 19.000 0.060 0.000 0.819 358 A HN 0.562 nan 8.150 nan 0.000 0.442 359 E N -0.767 119.376 120.200 -0.094 0.000 2.038 359 E HA -0.224 4.126 4.350 0.000 0.000 0.195 359 E C 2.056 178.581 176.600 -0.124 0.000 1.000 359 E CA 1.696 58.041 56.400 -0.092 0.000 0.803 359 E CB -0.181 29.475 29.700 -0.073 0.000 0.750 359 E HN 0.495 nan 8.360 nan 0.000 0.448 360 M N 0.176 119.632 119.600 -0.240 0.000 2.132 360 M HA -0.094 4.387 4.480 0.000 0.000 0.263 360 M C 2.501 178.750 176.300 -0.085 0.000 1.065 360 M CA 1.373 56.559 55.300 -0.189 0.000 1.122 360 M CB -1.022 31.382 32.600 -0.328 0.000 1.365 360 M HN 0.227 nan 8.290 nan 0.000 0.411 361 A N 0.308 123.076 122.820 -0.087 0.000 1.940 361 A HA -0.150 4.171 4.320 0.000 0.000 0.219 361 A C 2.292 179.812 177.584 -0.106 0.000 1.176 361 A CA 1.248 53.239 52.037 -0.075 0.000 0.631 361 A CB -0.905 18.030 19.000 -0.108 0.000 0.814 361 A HN 0.461 nan 8.150 nan 0.000 0.446 362 L N -1.088 120.073 121.223 -0.104 0.000 2.141 362 L HA -0.121 4.219 4.340 0.000 0.000 0.209 362 L C 2.198 179.085 176.870 0.028 0.000 1.094 362 L CA 1.568 56.375 54.840 -0.055 0.000 0.763 362 L CB -0.276 41.764 42.059 -0.032 0.000 0.908 362 L HN 0.422 nan 8.230 nan 0.000 0.437 363 K N -0.828 119.585 120.400 0.023 0.000 2.365 363 K HA -0.051 4.270 4.320 0.000 0.000 0.197 363 K C 0.618 177.264 176.600 0.077 0.000 1.042 363 K CA -0.130 56.188 56.287 0.053 0.000 0.987 363 K CB 0.019 32.541 32.500 0.037 0.000 0.779 363 K HN 0.283 nan 8.250 nan 0.000 0.484 364 D N -0.076 120.372 120.400 0.079 0.000 2.423 364 D HA -0.048 4.592 4.640 0.000 0.000 0.238 364 D C 1.005 177.395 176.300 0.150 0.000 1.142 364 D CA 0.225 54.297 54.000 0.119 0.000 0.884 364 D CB 1.380 42.267 40.800 0.146 0.000 1.199 364 D HN 0.197 nan 8.370 nan 0.000 0.438 365 G N 3.125 112.015 108.800 0.151 0.000 2.432 365 G HA2 -0.260 3.700 3.960 0.000 0.000 0.219 365 G HA3 -0.260 3.700 3.960 0.000 0.000 0.219 365 G C 1.330 176.349 174.900 0.199 0.000 1.135 365 G CA 0.434 45.626 45.100 0.154 0.000 0.767 365 G HN 0.627 nan 8.290 nan 0.000 0.550 366 N N 0.714 119.538 118.700 0.208 0.000 2.459 366 N HA 0.143 4.883 4.740 0.000 0.000 0.181 366 N C 2.312 177.977 175.510 0.258 0.000 1.046 366 N CA 0.545 53.725 53.050 0.217 0.000 0.904 366 N CB -0.020 38.589 38.487 0.203 0.000 0.964 366 N HN 0.341 nan 8.380 nan 0.000 0.444 367 A N 0.759 123.742 122.820 0.272 0.000 1.930 367 A HA -0.148 4.172 4.320 0.000 0.000 0.217 367 A C 1.890 179.677 177.584 0.337 0.000 1.175 367 A CA 0.849 53.093 52.037 0.345 0.000 0.627 367 A CB -0.831 18.317 19.000 0.246 0.000 0.815 367 A HN 0.410 nan 8.150 nan 0.000 0.443 368 F N 2.178 122.231 119.950 0.172 0.000 2.126 368 F HA -0.225 4.302 4.527 0.000 0.000 0.299 368 F C 2.500 178.366 175.800 0.111 0.000 1.096 368 F CA 2.142 60.223 58.000 0.134 0.000 1.255 368 F CB -0.152 38.913 39.000 0.108 0.000 0.997 368 F HN 0.292 nan 8.300 nan 0.000 0.479 369 S N -0.730 115.087 115.700 0.195 0.000 2.562 369 S HA -0.064 4.406 4.470 0.000 0.000 0.221 369 S C 0.837 175.421 174.600 -0.027 0.000 0.975 369 S CA -0.224 58.028 58.200 0.087 0.000 0.918 369 S CB -1.039 62.299 63.200 0.230 0.000 0.772 369 S HN 0.477 nan 8.310 nan 0.000 0.531 370 N N 3.409 122.086 118.700 -0.039 0.000 2.412 370 N HA 0.032 4.773 4.740 0.000 0.000 0.258 370 N C -1.588 173.803 175.510 -0.199 0.000 1.236 370 N CA -0.807 52.161 53.050 -0.136 0.000 0.882 370 N CB 1.095 39.389 38.487 -0.321 0.000 1.066 370 N HN 0.143 nan 8.380 nan 0.000 0.465 371 P HA -0.074 nan 4.420 nan 0.000 0.226 371 P C 0.065 177.260 177.300 -0.176 0.000 1.153 371 P CA 0.994 64.010 63.100 -0.142 0.000 0.777 371 P CB 0.338 31.985 31.700 -0.090 0.000 0.794 372 R N 0.679 121.033 120.500 -0.245 0.000 2.437 372 R HA 0.324 4.664 4.340 0.000 0.000 0.310 372 R C -0.274 175.884 176.300 -0.236 0.000 0.955 372 R CA -0.726 55.219 56.100 -0.260 0.000 0.851 372 R CB 1.067 31.142 30.300 -0.375 0.000 1.161 372 R HN -0.244 nan 8.270 nan 0.000 0.446 373 K N 3.186 123.516 120.400 -0.118 0.000 2.267 373 K HA 0.299 4.619 4.320 0.000 0.000 0.282 373 K C -0.547 176.117 176.600 0.107 0.000 1.078 373 K CA -0.258 56.027 56.287 -0.005 0.000 0.903 373 K CB 1.201 33.690 32.500 -0.019 0.000 1.111 373 K HN 0.816 nan 8.250 nan 0.000 0.475 374 G N 2.564 111.537 108.800 0.288 0.000 2.990 374 G HA2 0.354 4.314 3.960 0.000 0.000 0.208 374 G HA3 0.354 4.314 3.960 0.000 0.000 0.208 374 G C -0.822 174.217 174.900 0.233 0.000 1.334 374 G CA -0.718 44.586 45.100 0.341 0.000 1.024 374 G HN 0.821 nan 8.290 nan 0.000 0.574 375 N N -2.330 116.476 118.700 0.176 0.000 3.479 375 N HA 0.216 4.957 4.740 0.000 0.000 0.336 375 N C 0.341 175.876 175.510 0.041 0.000 1.623 375 N CA -0.609 52.498 53.050 0.095 0.000 0.759 375 N CB 1.594 40.130 38.487 0.081 0.000 2.016 375 N HN 0.368 nan 8.380 nan 0.000 0.637 376 E N 0.216 120.433 120.200 0.030 0.000 2.072 376 E HA -0.177 4.173 4.350 0.000 0.000 0.191 376 E C 1.518 178.130 176.600 0.020 0.000 0.985 376 E CA 1.621 58.030 56.400 0.014 0.000 0.801 376 E CB -0.059 29.655 29.700 0.024 0.000 0.750 376 E HN 0.437 nan 8.360 nan 0.000 0.452 377 Q N 0.856 120.677 119.800 0.033 0.000 2.046 377 Q HA -0.145 4.195 4.340 0.000 0.000 0.200 377 Q C 1.894 177.906 176.000 0.021 0.000 0.975 377 Q CA 1.296 57.120 55.803 0.036 0.000 0.836 377 Q CB -0.022 28.742 28.738 0.044 0.000 0.896 377 Q HN 0.279 nan 8.270 nan 0.000 0.428 378 E N 0.108 120.326 120.200 0.030 0.000 2.077 378 E HA -0.157 4.193 4.350 0.000 0.000 0.193 378 E C 1.950 178.452 176.600 -0.163 0.000 0.989 378 E CA 0.953 57.362 56.400 0.015 0.000 0.800 378 E CB -0.128 29.674 29.700 0.171 0.000 0.746 378 E HN 0.357 nan 8.360 nan 0.000 0.452 379 I N 1.074 121.540 120.570 -0.173 0.000 2.252 379 I HA -0.242 3.929 4.170 0.000 0.000 0.245 379 I C 2.551 178.564 176.117 -0.174 0.000 1.102 379 I CA 0.830 61.957 61.300 -0.289 0.000 1.385 379 I CB -0.287 37.536 38.000 -0.296 0.000 1.064 379 I HN 0.073 nan 8.210 nan 0.000 0.414 380 A N 0.774 123.585 122.820 -0.016 0.000 1.978 380 A HA -0.185 4.135 4.320 0.000 0.000 0.220 380 A C 2.523 180.071 177.584 -0.060 0.000 1.170 380 A CA 1.855 53.925 52.037 0.055 0.000 0.636 380 A CB -0.728 18.325 19.000 0.088 0.000 0.810 380 A HN 0.447 nan 8.150 nan 0.000 0.448 381 A N 0.047 122.825 122.820 -0.070 0.000 1.902 381 A HA -0.067 4.253 4.320 0.000 0.000 0.217 381 A C 2.079 179.581 177.584 -0.138 0.000 1.181 381 A CA 1.464 53.461 52.037 -0.066 0.000 0.623 381 A CB -0.591 18.396 19.000 -0.022 0.000 0.818 381 A HN 0.515 nan 8.150 nan 0.000 0.443 382 I N -1.812 118.609 120.570 -0.250 0.000 2.226 382 I HA -0.245 3.926 4.170 0.000 0.000 0.245 382 I C 2.239 178.116 176.117 -0.401 0.000 1.100 382 I CA 1.218 62.325 61.300 -0.323 0.000 1.374 382 I CB -0.450 37.273 38.000 -0.462 0.000 1.057 382 I HN 0.258 nan 8.210 nan 0.000 0.413 383 F N 1.000 120.659 119.950 -0.486 0.000 2.069 383 F HA -0.227 4.300 4.527 0.000 0.000 0.298 383 F C 2.788 178.194 175.800 -0.657 0.000 1.113 383 F CA 1.701 59.229 58.000 -0.788 0.000 1.214 383 F CB -0.686 37.372 39.000 -1.569 0.000 0.978 383 F HN -0.093 nan 8.300 nan 0.000 0.474 384 R N 0.242 120.551 120.500 -0.319 0.000 2.096 384 R HA -0.189 4.151 4.340 0.000 0.000 0.235 384 R C 2.131 178.486 176.300 0.092 0.000 1.127 384 R CA 1.583 57.717 56.100 0.057 0.000 0.968 384 R CB -0.253 30.103 30.300 0.094 0.000 0.861 384 R HN 0.383 nan 8.270 nan 0.000 0.440 385 Q N -0.924 118.857 119.800 -0.033 0.000 2.167 385 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 385 Q C 1.533 177.386 176.000 -0.245 0.000 0.970 385 Q CA 1.385 57.165 55.803 -0.037 0.000 0.855 385 Q CB 0.129 28.869 28.738 0.002 0.000 0.911 385 Q HN 0.392 nan 8.270 nan 0.000 0.438 386 A N -0.457 122.102 122.820 -0.434 0.000 2.307 386 A HA 0.126 4.446 4.320 0.000 0.000 0.218 386 A C 0.251 177.818 177.584 -0.027 0.000 1.228 386 A CA -0.307 51.358 52.037 -0.620 0.000 0.857 386 A CB -0.055 18.592 19.000 -0.588 0.000 0.897 386 A HN 0.245 nan 8.150 nan 0.000 0.495 387 F N 0.000 119.951 119.950 0.001 0.000 2.286 387 F HA 0.000 4.527 4.527 0.000 0.000 0.279 387 F CA 0.000 58.083 58.000 0.139 0.000 1.383 387 F CB 0.000 39.150 39.000 0.250 0.000 1.145 387 F HN 0.000 nan 8.300 nan 0.000 0.574