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_K DATA FIRST_RESID 4 DATA SEQUENCE RMFDYLVPNV NFFGPNAISV VGERCQLLGG KKALLVTDKG LRXXKDGAVD DATA SEQUENCE KTLHYLREAG IEVAIFDGVE PNPKDTNVRD GLAVFRREQC DIIVTVGGGS DATA SEQUENCE PHDCGKGIGI AATHEGDLYQ YAGIETLTNP LPPIVAVNTT AGTASEVTRH DATA SEQUENCE CVLTNTETKV KFVIVSWRNL PSVSINDPLL MIGKPAALTA ATGMDALTHA DATA SEQUENCE VEAYISKDAN PVTDAAAMQA IRLIARNLRQ AVALGSNLQA REYMAYASLL DATA SEQUENCE AGMAFNNANL GYVHAMAHQL GGLYDMPHGV ANAVLLPHVA RYNLIANPEK DATA SEQUENCE FADIAELMGE NITGLSTLDA AEKAIAAITR LSMDIGIPQH LRDLGVKETD DATA SEQUENCE FPYMAEMALK DGNAFSNPRK GNEQEIAAIF RQAF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 175.983 176.300 -0.529 0.000 0.893 4 R CA 0.000 55.910 56.100 -0.316 0.000 0.921 4 R CB 0.000 30.199 30.300 -0.169 0.000 0.687 5 M N 1.503 120.669 119.600 -0.724 0.000 2.457 5 M HA 0.590 5.070 4.480 0.000 0.000 0.300 5 M C -1.802 174.035 176.300 -0.772 0.000 1.141 5 M CA -0.754 54.180 55.300 -0.609 0.000 0.901 5 M CB 2.163 34.608 32.600 -0.258 0.000 1.687 5 M HN 0.068 nan 8.290 nan 0.000 0.449 6 F N 1.674 121.632 119.950 0.012 0.000 2.563 6 F HA 0.523 5.050 4.527 0.000 0.000 0.316 6 F C -0.111 175.709 175.800 0.034 0.000 1.076 6 F CA -0.689 57.327 58.000 0.028 0.000 0.921 6 F CB 1.452 40.474 39.000 0.036 0.000 1.209 6 F HN 0.534 nan 8.300 nan 0.000 0.462 7 D N 0.043 120.583 120.400 0.233 0.000 2.272 7 D HA 0.356 4.996 4.640 0.000 0.000 0.247 7 D C -1.736 174.696 176.300 0.221 0.000 0.990 7 D CA -0.625 53.474 54.000 0.165 0.000 0.931 7 D CB 1.847 42.696 40.800 0.080 0.000 1.195 7 D HN 0.550 nan 8.370 nan 0.000 0.477 8 Y N 0.519 120.834 120.300 0.025 0.000 2.317 8 Y HA 0.373 4.923 4.550 0.000 0.000 0.325 8 Y C -1.646 174.244 175.900 -0.017 0.000 1.066 8 Y CA -0.781 57.318 58.100 -0.002 0.000 1.203 8 Y CB 0.845 39.300 38.460 -0.008 0.000 1.127 8 Y HN 0.380 nan 8.280 nan 0.000 0.451 9 L N 6.939 128.019 121.223 -0.239 0.000 2.331 9 L HA 0.925 5.265 4.340 0.000 0.000 0.275 9 L C -0.907 175.777 176.870 -0.310 0.000 1.022 9 L CA -1.474 53.260 54.840 -0.177 0.000 0.812 9 L CB 1.818 43.818 42.059 -0.098 0.000 1.257 9 L HN 0.463 nan 8.230 nan 0.000 0.435 10 V N 2.340 122.160 119.914 -0.155 0.000 3.022 10 V HA 0.313 4.433 4.120 0.000 0.000 0.272 10 V C -2.560 173.508 176.094 -0.042 0.000 1.584 10 V CA -1.072 61.145 62.300 -0.139 0.000 0.974 10 V CB 2.750 34.484 31.823 -0.149 0.000 1.219 10 V HN 0.587 nan 8.190 nan 0.000 0.450 11 P HA 0.226 nan 4.420 nan 0.000 0.264 11 P C 0.610 177.916 177.300 0.010 0.000 1.183 11 P CA 0.325 63.423 63.100 -0.005 0.000 0.763 11 P CB 0.456 32.150 31.700 -0.009 0.000 0.807 12 N N 1.221 119.936 118.700 0.025 0.000 2.106 12 N HA -0.147 4.593 4.740 0.000 0.000 0.200 12 N C 0.167 175.671 175.510 -0.012 0.000 1.014 12 N CA 1.390 54.451 53.050 0.020 0.000 0.891 12 N CB -0.354 38.153 38.487 0.033 0.000 1.069 12 N HN 0.202 nan 8.380 nan 0.000 0.490 13 V N 0.279 120.182 119.914 -0.019 0.000 2.531 13 V HA 0.423 4.543 4.120 0.000 0.000 0.301 13 V C -1.164 174.872 176.094 -0.097 0.000 1.034 13 V CA -0.830 61.416 62.300 -0.090 0.000 0.865 13 V CB 1.840 33.638 31.823 -0.042 0.000 0.995 13 V HN 0.220 nan 8.190 nan 0.000 0.424 14 N N 3.937 122.505 118.700 -0.220 0.000 2.295 14 N HA 0.723 5.463 4.740 0.000 0.000 0.293 14 N C -1.460 173.879 175.510 -0.285 0.000 1.040 14 N CA -0.395 52.602 53.050 -0.088 0.000 0.840 14 N CB 1.973 40.504 38.487 0.073 0.000 1.468 14 N HN 0.466 nan 8.380 nan 0.000 0.478 15 F N 2.162 122.154 119.950 0.070 0.000 2.495 15 F HA 0.665 5.192 4.527 0.000 0.000 0.327 15 F C -0.513 175.350 175.800 0.105 0.000 1.103 15 F CA -0.856 57.117 58.000 -0.045 0.000 0.949 15 F CB 1.020 39.988 39.000 -0.054 0.000 1.142 15 F HN 0.404 nan 8.300 nan 0.000 0.457 16 F N -0.001 120.088 119.950 0.232 0.000 2.668 16 F HA 0.945 5.472 4.527 0.000 0.000 0.309 16 F C -0.265 175.685 175.800 0.250 0.000 1.117 16 F CA -1.498 56.640 58.000 0.231 0.000 0.951 16 F CB 1.561 40.714 39.000 0.255 0.000 1.323 16 F HN 0.849 nan 8.300 nan 0.000 0.451 17 G N 0.715 109.831 108.800 0.525 0.000 2.515 17 G HA2 0.208 4.168 3.960 0.000 0.000 0.686 17 G HA3 0.208 4.168 3.960 0.000 0.000 0.686 17 G C -3.485 171.514 174.900 0.165 0.000 1.274 17 G CA -1.038 44.282 45.100 0.368 0.000 0.874 17 G HN 0.600 nan 8.290 nan 0.000 0.631 18 P HA 0.152 nan 4.420 nan 0.000 0.264 18 P C 0.630 177.950 177.300 0.034 0.000 1.183 18 P CA 0.826 63.954 63.100 0.048 0.000 0.763 18 P CB 0.454 32.170 31.700 0.027 0.000 0.807 19 N N 1.208 119.922 118.700 0.023 0.000 2.850 19 N HA -0.221 4.519 4.740 0.000 0.000 0.249 19 N C 0.873 176.344 175.510 -0.066 0.000 1.060 19 N CA 1.112 54.158 53.050 -0.006 0.000 0.825 19 N CB -1.625 36.861 38.487 -0.001 0.000 1.132 19 N HN 0.471 nan 8.380 nan 0.000 0.564 20 A N -0.458 122.344 122.820 -0.030 0.000 2.172 20 A HA 0.029 4.349 4.320 0.000 0.000 0.216 20 A C 2.099 179.593 177.584 -0.150 0.000 1.154 20 A CA 1.127 53.125 52.037 -0.065 0.000 0.701 20 A CB -0.261 18.778 19.000 0.065 0.000 0.789 20 A HN 0.416 nan 8.150 nan 0.000 0.465 21 I N 0.904 121.399 120.570 -0.124 0.000 2.454 21 I HA -0.199 3.971 4.170 0.000 0.000 0.254 21 I C 2.464 178.310 176.117 -0.452 0.000 1.156 21 I CA 1.837 63.048 61.300 -0.148 0.000 1.433 21 I CB -0.286 37.719 38.000 0.009 0.000 1.082 21 I HN 0.401 nan 8.210 nan 0.000 0.432 22 S N -0.228 115.028 115.700 -0.740 0.000 2.493 22 S HA -0.138 4.333 4.470 0.000 0.000 0.243 22 S C 1.790 175.926 174.600 -0.774 0.000 0.991 22 S CA 1.102 58.471 58.200 -1.384 0.000 0.957 22 S CB -1.465 61.226 63.200 -0.849 0.000 0.756 22 S HN 0.477 nan 8.310 nan 0.000 0.521 23 V N -0.548 119.041 119.914 -0.543 0.000 3.650 23 V HA 0.143 4.263 4.120 0.000 0.000 0.271 23 V C 2.046 177.955 176.094 -0.308 0.000 1.281 23 V CA 0.421 62.438 62.300 -0.471 0.000 1.120 23 V CB -0.884 30.454 31.823 -0.809 0.000 0.856 23 V HN 0.388 nan 8.190 nan 0.000 0.443 24 V N 1.165 120.950 119.914 -0.215 0.000 2.250 24 V HA -0.160 3.960 4.120 0.000 0.000 0.250 24 V C 2.717 178.790 176.094 -0.034 0.000 1.060 24 V CA 2.651 64.907 62.300 -0.073 0.000 1.030 24 V CB -2.197 29.634 31.823 0.013 0.000 0.643 24 V HN 0.519 nan 8.190 nan 0.000 0.445 25 G N -0.459 108.335 108.800 -0.011 0.000 2.453 25 G HA2 -0.302 3.658 3.960 0.000 0.000 0.215 25 G HA3 -0.302 3.658 3.960 0.000 0.000 0.215 25 G C 1.548 176.438 174.900 -0.017 0.000 1.201 25 G CA 0.937 46.043 45.100 0.010 0.000 0.784 25 G HN 0.623 nan 8.290 nan 0.000 0.545 26 E N -0.079 120.092 120.200 -0.047 0.000 2.130 26 E HA -0.195 4.155 4.350 0.000 0.000 0.196 26 E C 2.618 179.197 176.600 -0.035 0.000 0.998 26 E CA 0.764 57.135 56.400 -0.049 0.000 0.806 26 E CB -0.004 29.646 29.700 -0.082 0.000 0.738 26 E HN 0.167 nan 8.360 nan 0.000 0.459 27 R N -0.162 120.308 120.500 -0.050 0.000 2.148 27 R HA -0.034 4.306 4.340 0.000 0.000 0.223 27 R C 2.362 178.677 176.300 0.025 0.000 1.088 27 R CA 0.770 56.870 56.100 -0.001 0.000 0.985 27 R CB -0.780 29.521 30.300 0.002 0.000 0.880 27 R HN 0.362 nan 8.270 nan 0.000 0.451 28 C N 0.671 119.982 119.300 0.017 0.000 2.446 28 C HA -0.051 4.409 4.460 0.000 0.000 0.277 28 C C 2.652 177.656 174.990 0.023 0.000 1.275 28 C CA 0.449 59.484 59.018 0.028 0.000 1.727 28 C CB -0.658 27.099 27.740 0.028 0.000 2.010 28 C HN 0.509 nan 8.230 nan 0.000 0.486 29 Q N 0.492 120.300 119.800 0.014 0.000 2.045 29 Q HA -0.223 4.117 4.340 0.000 0.000 0.206 29 Q C 2.158 178.168 176.000 0.017 0.000 0.991 29 Q CA 1.590 57.400 55.803 0.011 0.000 0.851 29 Q CB -0.367 28.374 28.738 0.005 0.000 0.911 29 Q HN 0.653 nan 8.270 nan 0.000 0.418 30 L N 0.195 121.431 121.223 0.022 0.000 2.127 30 L HA -0.201 4.139 4.340 0.000 0.000 0.211 30 L C 1.969 178.858 176.870 0.033 0.000 1.089 30 L CA 0.796 55.653 54.840 0.029 0.000 0.757 30 L CB -0.209 41.874 42.059 0.040 0.000 0.899 30 L HN 0.239 nan 8.230 nan 0.000 0.434 31 L N -0.657 120.587 121.223 0.036 0.000 2.591 31 L HA 0.152 4.492 4.340 0.000 0.000 0.228 31 L C 1.409 178.298 176.870 0.031 0.000 1.133 31 L CA 0.497 55.359 54.840 0.037 0.000 0.880 31 L CB -0.241 41.844 42.059 0.044 0.000 1.033 31 L HN 0.425 nan 8.230 nan 0.000 0.450 32 G N -0.139 108.676 108.800 0.025 0.000 2.136 32 G HA2 -0.224 3.736 3.960 0.000 0.000 0.242 32 G HA3 -0.224 3.736 3.960 0.000 0.000 0.242 32 G C 0.535 175.445 174.900 0.018 0.000 0.989 32 G CA -0.168 44.943 45.100 0.019 0.000 0.682 32 G HN 0.504 nan 8.290 nan 0.000 0.522 33 G N -0.402 108.411 108.800 0.022 0.000 2.364 33 G HA2 0.512 4.472 3.960 0.000 0.000 0.267 33 G HA3 0.512 4.472 3.960 0.000 0.000 0.267 33 G C 0.773 175.677 174.900 0.008 0.000 1.233 33 G CA 0.190 45.302 45.100 0.020 0.000 0.885 33 G HN 0.245 nan 8.290 nan 0.000 0.490 34 K N 1.189 121.587 120.400 -0.004 0.000 2.286 34 K HA 0.117 4.437 4.320 0.000 0.000 0.203 34 K C 0.717 177.306 176.600 -0.019 0.000 1.078 34 K CA 0.477 56.756 56.287 -0.013 0.000 0.957 34 K CB 0.527 33.015 32.500 -0.021 0.000 1.018 34 K HN 0.481 nan 8.250 nan 0.000 0.484 35 K N 0.837 121.218 120.400 -0.032 0.000 2.471 35 K HA 0.433 4.753 4.320 0.000 0.000 0.252 35 K C -1.701 174.879 176.600 -0.035 0.000 0.938 35 K CA -0.362 55.900 56.287 -0.042 0.000 0.796 35 K CB 2.025 34.480 32.500 -0.074 0.000 1.161 35 K HN 0.027 nan 8.250 nan 0.000 0.425 36 A N 3.924 126.743 122.820 -0.002 0.000 2.301 36 A HA 0.477 4.797 4.320 0.000 0.000 0.312 36 A C -1.182 176.433 177.584 0.052 0.000 1.182 36 A CA -0.732 51.327 52.037 0.038 0.000 0.826 36 A CB 0.729 19.761 19.000 0.054 0.000 1.134 36 A HN 0.684 nan 8.150 nan 0.000 0.501 37 L N 3.560 124.850 121.223 0.112 0.000 2.261 37 L HA 0.340 4.680 4.340 0.000 0.000 0.289 37 L C -0.501 176.465 176.870 0.160 0.000 1.059 37 L CA -0.363 54.573 54.840 0.159 0.000 0.816 37 L CB 0.888 43.126 42.059 0.298 0.000 1.191 37 L HN 0.626 nan 8.230 nan 0.000 0.431 38 L N 7.482 128.792 121.223 0.144 0.000 2.312 38 L HA 0.313 4.653 4.340 0.000 0.000 0.287 38 L C -0.717 176.256 176.870 0.172 0.000 1.091 38 L CA -0.096 54.824 54.840 0.135 0.000 0.846 38 L CB 1.055 43.175 42.059 0.101 0.000 1.219 38 L HN 0.360 nan 8.230 nan 0.000 0.439 39 V N 5.420 125.440 119.914 0.176 0.000 2.432 39 V HA 0.506 4.626 4.120 0.000 0.000 0.271 39 V C 0.508 176.669 176.094 0.110 0.000 1.046 39 V CA -0.009 62.419 62.300 0.213 0.000 0.945 39 V CB 1.324 33.271 31.823 0.206 0.000 0.992 39 V HN 0.921 nan 8.190 nan 0.000 0.471 40 T N 2.789 117.379 114.554 0.060 0.000 2.665 40 T HA 0.263 4.613 4.350 0.000 0.000 0.303 40 T C -1.704 172.953 174.700 -0.072 0.000 1.334 40 T CA -0.570 61.523 62.100 -0.013 0.000 1.011 40 T CB 1.934 70.801 68.868 -0.002 0.000 1.573 40 T HN 0.660 nan 8.240 nan 0.000 0.492 41 D N 0.891 121.253 120.400 -0.064 0.000 2.225 41 D HA 0.356 4.996 4.640 0.000 0.000 0.249 41 D C 0.949 177.203 176.300 -0.075 0.000 1.052 41 D CA -0.393 53.564 54.000 -0.071 0.000 0.909 41 D CB 1.619 42.391 40.800 -0.046 0.000 1.186 41 D HN 0.371 nan 8.370 nan 0.000 0.431 42 K N 1.867 122.216 120.400 -0.085 0.000 2.032 42 K HA -0.109 4.211 4.320 0.000 0.000 0.209 42 K C 1.765 178.340 176.600 -0.041 0.000 1.048 42 K CA 1.143 57.388 56.287 -0.069 0.000 0.927 42 K CB -0.517 31.943 32.500 -0.068 0.000 0.712 42 K HN 0.608 nan 8.250 nan 0.000 0.441 43 G N 1.420 110.201 108.800 -0.032 0.000 2.446 43 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 43 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 43 G C 1.675 176.567 174.900 -0.014 0.000 1.168 43 G CA 0.647 45.736 45.100 -0.019 0.000 0.771 43 G HN 0.170 nan 8.290 nan 0.000 0.551 44 L N 0.197 121.411 121.223 -0.015 0.000 2.072 44 L HA 0.121 4.461 4.340 0.000 0.000 0.205 44 L C 2.046 178.913 176.870 -0.005 0.000 1.079 44 L CA 0.393 55.229 54.840 -0.006 0.000 0.752 44 L CB -0.273 41.783 42.059 -0.005 0.000 0.906 44 L HN 0.223 nan 8.230 nan 0.000 0.436 49 D N -2.721 117.679 120.400 0.000 0.000 1.952 49 D HA 0.120 4.760 4.640 0.000 0.000 0.047 49 D C 0.358 176.659 176.300 0.001 0.000 1.444 49 D CA 0.188 54.188 54.000 0.001 0.000 0.875 49 D CB 0.019 40.821 40.800 0.003 0.000 3.060 49 D HN 0.050 nan 8.370 nan 0.000 0.193 50 G N -0.422 108.382 108.800 0.007 0.000 4.003 50 G HA2 0.550 4.510 3.960 0.000 0.000 0.234 50 G HA3 0.550 4.510 3.960 0.000 0.000 0.234 50 G C -0.128 174.787 174.900 0.025 0.000 3.841 50 G CA 0.413 45.520 45.100 0.010 0.000 0.584 50 G HN 0.807 nan 8.290 nan 0.000 0.240 51 A N -0.510 122.330 122.820 0.034 0.000 2.140 51 A HA 0.513 4.834 4.320 0.000 0.000 0.199 51 A C 2.186 179.808 177.584 0.062 0.000 1.416 51 A CA 1.542 53.610 52.037 0.051 0.000 1.018 51 A CB -0.124 18.903 19.000 0.046 0.000 1.117 51 A HN 1.390 nan 8.150 nan 0.000 0.480 52 V N -1.667 118.276 119.914 0.048 0.000 2.591 52 V HA -0.083 4.037 4.120 0.000 0.000 0.249 52 V C 1.497 177.627 176.094 0.059 0.000 1.053 52 V CA 2.193 64.524 62.300 0.053 0.000 1.068 52 V CB -0.752 31.092 31.823 0.035 0.000 0.689 52 V HN 0.282 nan 8.190 nan 0.000 0.462 53 D N 0.699 121.127 120.400 0.046 0.000 2.178 53 D HA -0.078 4.562 4.640 0.000 0.000 0.202 53 D C 2.204 178.542 176.300 0.063 0.000 0.974 53 D CA 1.147 55.171 54.000 0.040 0.000 0.841 53 D CB -0.149 40.658 40.800 0.012 0.000 0.953 53 D HN 0.426 nan 8.370 nan 0.000 0.478 54 K N 0.158 120.608 120.400 0.083 0.000 2.025 54 K HA -0.077 4.243 4.320 0.000 0.000 0.207 54 K C 2.199 178.955 176.600 0.261 0.000 1.049 54 K CA 1.168 57.547 56.287 0.153 0.000 0.933 54 K CB -0.934 31.673 32.500 0.178 0.000 0.714 54 K HN 0.197 nan 8.250 nan 0.000 0.438 55 T N 1.080 115.753 114.554 0.200 0.000 2.951 55 T HA -0.074 4.276 4.350 0.000 0.000 0.268 55 T C 1.905 176.693 174.700 0.146 0.000 1.073 55 T CA 0.427 62.642 62.100 0.191 0.000 1.134 55 T CB 0.006 68.954 68.868 0.133 0.000 0.884 55 T HN -0.096 nan 8.240 nan 0.000 0.479 56 L N 1.171 122.460 121.223 0.111 0.000 2.017 56 L HA 0.043 4.383 4.340 0.000 0.000 0.208 56 L C 2.397 179.305 176.870 0.062 0.000 1.073 56 L CA 2.206 57.092 54.840 0.076 0.000 0.745 56 L CB -1.490 40.605 42.059 0.061 0.000 0.894 56 L HN 0.549 nan 8.230 nan 0.000 0.432 57 H N -1.761 117.281 119.070 -0.046 0.000 2.319 57 H HA -0.232 4.324 4.556 0.000 0.000 0.299 57 H C 2.077 177.303 175.328 -0.171 0.000 1.092 57 H CA 2.189 58.142 56.048 -0.158 0.000 1.302 57 H CB -0.335 29.248 29.762 -0.298 0.000 1.373 57 H HN 0.394 nan 8.280 nan 0.000 0.497 58 Y N -1.070 119.190 120.300 -0.067 0.000 2.439 58 Y HA -0.057 4.493 4.550 0.000 0.000 0.292 58 Y C 2.083 177.918 175.900 -0.108 0.000 1.130 58 Y CA 0.087 58.110 58.100 -0.128 0.000 1.254 58 Y CB 0.137 38.588 38.460 -0.015 0.000 1.000 58 Y HN 0.216 nan 8.280 nan 0.000 0.554 59 L N -0.041 121.221 121.223 0.065 0.000 2.072 59 L HA -0.143 4.197 4.340 0.000 0.000 0.205 59 L C 2.233 179.090 176.870 -0.021 0.000 1.079 59 L CA 1.601 56.459 54.840 0.028 0.000 0.752 59 L CB -0.623 41.460 42.059 0.041 0.000 0.906 59 L HN 0.097 nan 8.230 nan 0.000 0.436 60 R N -0.752 119.710 120.500 -0.063 0.000 2.073 60 R HA -0.158 4.182 4.340 0.000 0.000 0.229 60 R C 2.095 178.330 176.300 -0.109 0.000 1.120 60 R CA 1.207 57.260 56.100 -0.078 0.000 0.967 60 R CB -0.423 29.829 30.300 -0.080 0.000 0.862 60 R HN 0.444 nan 8.270 nan 0.000 0.436 61 E N 1.193 121.275 120.200 -0.197 0.000 2.130 61 E HA -0.185 4.165 4.350 0.000 0.000 0.196 61 E C 1.285 177.839 176.600 -0.076 0.000 0.998 61 E CA 1.401 57.693 56.400 -0.180 0.000 0.806 61 E CB -0.000 29.518 29.700 -0.303 0.000 0.738 61 E HN 0.356 nan 8.360 nan 0.000 0.459 62 A N -0.065 122.728 122.820 -0.044 0.000 2.278 62 A HA 0.310 4.630 4.320 0.000 0.000 0.212 62 A C 1.424 178.997 177.584 -0.018 0.000 1.213 62 A CA 0.730 52.756 52.037 -0.017 0.000 0.840 62 A CB -0.325 18.675 19.000 -0.000 0.000 0.866 62 A HN 0.452 nan 8.150 nan 0.000 0.489 63 G N -0.809 107.975 108.800 -0.027 0.000 2.176 63 G HA2 -0.224 3.736 3.960 0.000 0.000 0.252 63 G HA3 -0.224 3.736 3.960 0.000 0.000 0.252 63 G C -0.142 174.749 174.900 -0.015 0.000 1.024 63 G CA 0.403 45.490 45.100 -0.021 0.000 0.755 63 G HN 0.394 nan 8.290 nan 0.000 0.507 64 I N 1.023 121.586 120.570 -0.012 0.000 2.312 64 I HA 0.355 4.525 4.170 0.000 0.000 0.290 64 I C 0.638 176.751 176.117 -0.007 0.000 1.008 64 I CA -0.568 60.729 61.300 -0.005 0.000 1.226 64 I CB 1.270 39.274 38.000 0.006 0.000 1.371 64 I HN 0.214 nan 8.210 nan 0.000 0.468 65 E N 4.166 124.360 120.200 -0.010 0.000 2.390 65 E HA 0.402 4.752 4.350 0.000 0.000 0.261 65 E C -0.871 175.727 176.600 -0.004 0.000 1.076 65 E CA -0.149 56.245 56.400 -0.010 0.000 0.905 65 E CB 1.587 31.276 29.700 -0.017 0.000 0.984 65 E HN 0.353 nan 8.360 nan 0.000 0.427 66 V N 1.314 121.230 119.914 0.003 0.000 2.668 66 V HA 0.628 4.748 4.120 0.000 0.000 0.304 66 V C -1.472 174.636 176.094 0.023 0.000 1.071 66 V CA -0.466 61.845 62.300 0.018 0.000 0.894 66 V CB 1.576 33.418 31.823 0.032 0.000 1.008 66 V HN 0.727 nan 8.190 nan 0.000 0.425 67 A N 7.021 129.860 122.820 0.030 0.000 2.276 67 A HA 0.823 5.143 4.320 0.000 0.000 0.316 67 A C -0.451 177.188 177.584 0.091 0.000 1.229 67 A CA -0.486 51.581 52.037 0.050 0.000 0.851 67 A CB 0.806 19.829 19.000 0.037 0.000 1.165 67 A HN 1.683 nan 8.150 nan 0.000 0.513 68 I N 0.117 120.745 120.570 0.096 0.000 2.428 68 I HA 0.755 4.925 4.170 0.000 0.000 0.296 68 I C -0.912 175.320 176.117 0.192 0.000 0.985 68 I CA -0.537 60.834 61.300 0.118 0.000 1.260 68 I CB 0.977 39.018 38.000 0.067 0.000 1.389 68 I HN 0.439 nan 8.210 nan 0.000 0.484 69 F N 7.318 127.295 119.950 0.044 0.000 2.460 69 F HA 0.496 5.023 4.527 0.000 0.000 0.341 69 F C -0.355 175.464 175.800 0.032 0.000 1.130 69 F CA -0.827 57.199 58.000 0.043 0.000 0.962 69 F CB 1.309 40.343 39.000 0.058 0.000 1.171 69 F HN 0.720 nan 8.300 nan 0.000 0.436 70 D N 2.382 122.418 120.400 -0.608 0.000 2.535 70 D HA 0.160 4.800 4.640 0.000 0.000 0.229 70 D C 1.206 177.140 176.300 -0.610 0.000 1.238 70 D CA -0.031 53.689 54.000 -0.467 0.000 0.824 70 D CB 0.093 40.766 40.800 -0.212 0.000 1.045 70 D HN 0.647 nan 8.370 nan 0.000 0.500 71 G N 0.422 108.485 108.800 -1.229 0.000 3.332 71 G HA2 0.269 4.229 3.960 0.000 0.000 0.242 71 G HA3 0.269 4.229 3.960 0.000 0.000 0.242 71 G C 0.166 174.860 174.900 -0.343 0.000 1.276 71 G CA -0.270 44.403 45.100 -0.712 0.000 0.988 71 G HN 0.166 nan 8.290 nan 0.000 0.517 72 V N 1.112 120.861 119.914 -0.275 0.000 2.408 72 V HA 0.184 4.304 4.120 0.000 0.000 0.267 72 V C 0.219 176.289 176.094 -0.040 0.000 1.047 72 V CA -0.721 61.548 62.300 -0.051 0.000 0.937 72 V CB 0.964 32.780 31.823 -0.011 0.000 0.999 72 V HN 0.397 nan 8.190 nan 0.000 0.472 73 E N 6.842 127.042 120.200 -0.001 0.000 2.349 73 E HA 0.282 4.632 4.350 0.000 0.000 0.265 73 E C -2.368 174.235 176.600 0.005 0.000 1.064 73 E CA -1.856 54.544 56.400 0.000 0.000 0.886 73 E CB 0.749 30.458 29.700 0.015 0.000 1.036 73 E HN 0.463 nan 8.360 nan 0.000 0.413 74 P HA -0.025 nan 4.420 nan 0.000 0.271 74 P C -1.145 176.166 177.300 0.019 0.000 1.233 74 P CA 0.163 63.271 63.100 0.014 0.000 0.764 74 P CB 0.002 31.714 31.700 0.019 0.000 0.825 75 N N 1.105 119.815 118.700 0.016 0.000 2.483 75 N HA -0.096 4.644 4.740 0.000 0.000 0.280 75 N C -2.625 172.890 175.510 0.008 0.000 1.315 75 N CA -0.516 52.539 53.050 0.009 0.000 0.637 75 N CB -1.324 37.174 38.487 0.018 0.000 0.893 75 N HN 0.351 nan 8.380 nan 0.000 0.535 76 P HA 0.041 nan 4.420 nan 0.000 0.267 76 P C -0.348 176.961 177.300 0.014 0.000 1.205 76 P CA 0.301 63.410 63.100 0.015 0.000 0.765 76 P CB 0.673 32.379 31.700 0.009 0.000 0.828 77 K N 2.698 123.127 120.400 0.048 0.000 2.095 77 K HA 0.143 4.463 4.320 0.000 0.000 0.252 77 K C 1.077 177.731 176.600 0.090 0.000 0.977 77 K CA -0.455 55.871 56.287 0.064 0.000 0.900 77 K CB 0.649 33.190 32.500 0.069 0.000 1.060 77 K HN 0.425 nan 8.250 nan 0.000 0.449 78 D N 0.054 120.531 120.400 0.128 0.000 2.144 78 D HA -0.178 4.462 4.640 0.000 0.000 0.199 78 D C 1.233 177.604 176.300 0.118 0.000 0.984 78 D CA 1.854 55.956 54.000 0.169 0.000 0.834 78 D CB -0.694 40.247 40.800 0.234 0.000 0.955 78 D HN 0.647 nan 8.370 nan 0.000 0.465 79 T N -1.900 112.713 114.554 0.099 0.000 2.915 79 T HA -0.111 4.239 4.350 0.000 0.000 0.269 79 T C 1.668 176.436 174.700 0.113 0.000 1.071 79 T CA 1.177 63.330 62.100 0.088 0.000 1.132 79 T CB -0.802 68.113 68.868 0.077 0.000 0.878 79 T HN 0.283 nan 8.240 nan 0.000 0.479 80 N N 0.914 119.697 118.700 0.139 0.000 2.188 80 N HA -0.040 4.700 4.740 0.000 0.000 0.184 80 N C 1.775 177.377 175.510 0.154 0.000 1.018 80 N CA 0.999 54.187 53.050 0.229 0.000 0.858 80 N CB -0.247 38.369 38.487 0.215 0.000 0.989 80 N HN 0.201 nan 8.380 nan 0.000 0.426 81 V N 1.389 121.346 119.914 0.072 0.000 2.358 81 V HA -0.163 3.957 4.120 0.000 0.000 0.246 81 V C 2.324 178.378 176.094 -0.067 0.000 1.047 81 V CA 1.407 63.699 62.300 -0.014 0.000 1.035 81 V CB -0.462 31.379 31.823 0.030 0.000 0.658 81 V HN 0.252 nan 8.190 nan 0.000 0.452 82 R N -0.027 120.470 120.500 -0.005 0.000 2.096 82 R HA -0.194 4.146 4.340 0.000 0.000 0.240 82 R C 2.098 178.366 176.300 -0.052 0.000 1.139 82 R CA 2.027 58.121 56.100 -0.010 0.000 0.952 82 R CB -0.408 29.909 30.300 0.029 0.000 0.854 82 R HN 0.575 nan 8.270 nan 0.000 0.436 83 D N -1.040 119.332 120.400 -0.048 0.000 2.123 83 D HA -0.077 4.563 4.640 0.000 0.000 0.200 83 D C 1.796 177.849 176.300 -0.411 0.000 0.976 83 D CA 1.390 55.356 54.000 -0.057 0.000 0.831 83 D CB -0.448 40.474 40.800 0.203 0.000 0.974 83 D HN 0.377 nan 8.370 nan 0.000 0.469 84 G N 1.120 109.351 108.800 -0.950 0.000 2.422 84 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 84 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 84 G C 1.637 176.270 174.900 -0.444 0.000 1.146 84 G CA 0.436 44.750 45.100 -1.309 0.000 0.769 84 G HN 0.223 nan 8.290 nan 0.000 0.547 85 L N 1.201 122.270 121.223 -0.257 0.000 2.093 85 L HA 0.256 4.596 4.340 0.000 0.000 0.208 85 L C 3.014 179.893 176.870 0.014 0.000 1.085 85 L CA 1.975 56.764 54.840 -0.085 0.000 0.755 85 L CB -0.622 41.386 42.059 -0.083 0.000 0.904 85 L HN 0.206 nan 8.230 nan 0.000 0.435 86 A N -0.984 121.815 122.820 -0.035 0.000 1.902 86 A HA -0.152 4.168 4.320 0.000 0.000 0.217 86 A C 2.220 179.816 177.584 0.019 0.000 1.181 86 A CA 2.086 54.127 52.037 0.005 0.000 0.623 86 A CB -1.094 17.909 19.000 0.004 0.000 0.818 86 A HN 0.311 nan 8.150 nan 0.000 0.443 87 V N -1.410 118.498 119.914 -0.009 0.000 2.427 87 V HA -0.209 3.911 4.120 0.000 0.000 0.248 87 V C 2.248 178.371 176.094 0.048 0.000 1.051 87 V CA 1.908 64.224 62.300 0.026 0.000 1.048 87 V CB -1.000 30.853 31.823 0.050 0.000 0.666 87 V HN 0.608 nan 8.190 nan 0.000 0.456 88 F N 1.165 121.064 119.950 -0.085 0.000 2.095 88 F HA -0.199 4.328 4.527 0.000 0.000 0.298 88 F C 2.583 178.362 175.800 -0.035 0.000 1.104 88 F CA 1.912 59.877 58.000 -0.057 0.000 1.232 88 F CB -0.112 38.843 39.000 -0.075 0.000 0.987 88 F HN -0.042 nan 8.300 nan 0.000 0.475 89 R N -0.512 120.065 120.500 0.128 0.000 2.075 89 R HA -0.039 4.301 4.340 0.000 0.000 0.226 89 R C 2.460 178.743 176.300 -0.028 0.000 1.114 89 R CA 1.079 57.206 56.100 0.045 0.000 0.972 89 R CB -0.433 29.929 30.300 0.104 0.000 0.869 89 R HN 0.214 nan 8.270 nan 0.000 0.437 90 R N 1.104 121.599 120.500 -0.008 0.000 2.081 90 R HA -0.123 4.217 4.340 0.000 0.000 0.235 90 R C 1.169 177.445 176.300 -0.039 0.000 1.131 90 R CA 1.436 57.527 56.100 -0.014 0.000 0.960 90 R CB 0.129 30.431 30.300 0.005 0.000 0.856 90 R HN 0.131 nan 8.270 nan 0.000 0.436 91 E N 0.608 120.772 120.200 -0.061 0.000 2.489 91 E HA -0.060 4.290 4.350 0.000 0.000 0.193 91 E C -0.164 176.352 176.600 -0.140 0.000 1.057 91 E CA 0.142 56.495 56.400 -0.079 0.000 0.866 91 E CB 0.279 29.944 29.700 -0.059 0.000 0.916 91 E HN 0.351 nan 8.360 nan 0.000 0.500 92 Q N -0.144 119.541 119.800 -0.191 0.000 2.460 92 Q HA -0.184 4.156 4.340 0.000 0.000 0.311 92 Q C -0.678 175.107 176.000 -0.359 0.000 1.396 92 Q CA 0.108 55.765 55.803 -0.243 0.000 0.838 92 Q CB -2.099 26.558 28.738 -0.136 0.000 1.140 92 Q HN 0.277 nan 8.270 nan 0.000 0.415 93 C N -0.066 118.836 119.300 -0.664 0.000 2.604 93 C HA 0.104 4.564 4.460 0.000 0.000 0.396 93 C C 1.698 176.291 174.990 -0.662 0.000 1.282 93 C CA -0.292 58.316 59.018 -0.683 0.000 2.292 93 C CB 0.939 28.228 27.740 -0.752 0.000 2.633 93 C HN 0.578 nan 8.230 nan 0.000 0.620 94 D N -0.176 120.078 120.400 -0.243 0.000 2.431 94 D HA 0.310 4.950 4.640 0.000 0.000 0.227 94 D C 0.084 176.447 176.300 0.104 0.000 1.030 94 D CA 0.477 54.445 54.000 -0.053 0.000 0.897 94 D CB 0.367 41.147 40.800 -0.033 0.000 1.058 94 D HN 0.591 nan 8.370 nan 0.000 0.500 95 I N 0.130 120.776 120.570 0.125 0.000 2.994 95 I HA 0.367 4.537 4.170 0.000 0.000 0.306 95 I C -1.486 174.762 176.117 0.218 0.000 1.195 95 I CA -0.945 60.453 61.300 0.164 0.000 1.001 95 I CB 2.439 40.492 38.000 0.089 0.000 1.244 95 I HN -0.316 nan 8.210 nan 0.000 0.437 96 I N 6.353 127.032 120.570 0.181 0.000 2.406 96 I HA 0.406 4.576 4.170 0.000 0.000 0.290 96 I C -0.971 175.219 176.117 0.123 0.000 0.999 96 I CA -0.794 60.604 61.300 0.163 0.000 1.124 96 I CB 1.787 39.854 38.000 0.112 0.000 1.289 96 I HN 0.136 nan 8.210 nan 0.000 0.441 97 V N 4.503 124.492 119.914 0.126 0.000 2.378 97 V HA 0.390 4.510 4.120 0.000 0.000 0.288 97 V C 0.202 176.375 176.094 0.130 0.000 1.016 97 V CA -0.597 61.774 62.300 0.119 0.000 0.840 97 V CB 1.572 33.457 31.823 0.103 0.000 0.994 97 V HN 0.829 nan 8.190 nan 0.000 0.431 98 T N 2.077 116.723 114.554 0.154 0.000 2.795 98 T HA 0.698 5.048 4.350 0.000 0.000 0.282 98 T C -0.546 174.242 174.700 0.146 0.000 0.980 98 T CA -0.707 61.486 62.100 0.155 0.000 1.012 98 T CB 1.652 70.663 68.868 0.238 0.000 0.936 98 T HN 0.694 nan 8.240 nan 0.000 0.457 99 V N 2.567 122.518 119.914 0.061 0.000 2.531 99 V HA 0.896 5.016 4.120 0.000 0.000 0.301 99 V C 0.106 176.174 176.094 -0.043 0.000 1.034 99 V CA 0.867 63.198 62.300 0.051 0.000 0.865 99 V CB 0.783 32.650 31.823 0.073 0.000 0.995 99 V HN 1.659 nan 8.190 nan 0.000 0.424 100 G N 4.034 112.798 108.800 -0.059 0.000 2.320 100 G HA2 0.425 4.385 3.960 0.000 0.000 0.274 100 G HA3 0.425 4.385 3.960 0.000 0.000 0.274 100 G C 0.135 174.971 174.900 -0.106 0.000 1.324 100 G CA 0.038 45.084 45.100 -0.090 0.000 0.957 100 G HN 1.526 nan 8.290 nan 0.000 0.481 101 G N -0.824 107.933 108.800 -0.072 0.000 2.735 101 G HA2 0.527 4.487 3.960 0.000 0.000 0.192 101 G HA3 0.527 4.487 3.960 0.000 0.000 0.192 101 G C 1.604 176.493 174.900 -0.019 0.000 1.547 101 G CA 1.001 46.115 45.100 0.024 0.000 1.080 101 G HN 1.788 nan 8.290 nan 0.000 0.569 102 G N -0.320 108.539 108.800 0.098 0.000 2.433 102 G HA2 -0.154 3.806 3.960 0.000 0.000 0.216 102 G HA3 -0.154 3.806 3.960 0.000 0.000 0.216 102 G C 2.124 177.050 174.900 0.044 0.000 1.186 102 G CA 1.725 46.912 45.100 0.144 0.000 0.779 102 G HN 0.511 nan 8.290 nan 0.000 0.543 103 S N 2.016 117.714 115.700 -0.005 0.000 2.377 103 S HA -0.141 4.329 4.470 0.000 0.000 0.224 103 S C 0.275 174.855 174.600 -0.032 0.000 1.042 103 S CA 1.989 60.181 58.200 -0.013 0.000 1.086 103 S CB -1.189 62.003 63.200 -0.013 0.000 0.995 103 S HN 0.318 nan 8.310 nan 0.000 0.428 104 P HA -0.089 nan 4.420 nan 0.000 0.218 104 P C 0.783 178.054 177.300 -0.048 0.000 1.148 104 P CA 1.297 64.341 63.100 -0.094 0.000 0.822 104 P CB -0.136 31.458 31.700 -0.177 0.000 0.784 105 H N -1.295 117.809 119.070 0.057 0.000 2.357 105 H HA -0.094 4.462 4.556 0.000 0.000 0.301 105 H C 1.730 177.077 175.328 0.031 0.000 1.082 105 H CA 1.028 57.105 56.048 0.048 0.000 1.342 105 H CB -0.387 29.406 29.762 0.053 0.000 1.389 105 H HN 0.085 nan 8.280 nan 0.000 0.511 106 D N 0.101 120.582 120.400 0.135 0.000 2.097 106 D HA -0.167 4.473 4.640 0.000 0.000 0.195 106 D C 2.294 178.615 176.300 0.035 0.000 0.989 106 D CA 0.839 54.876 54.000 0.062 0.000 0.827 106 D CB -0.615 40.200 40.800 0.025 0.000 0.966 106 D HN 0.321 nan 8.370 nan 0.000 0.456 107 C N 0.700 120.028 119.300 0.048 0.000 2.429 107 C HA -0.007 4.453 4.460 0.000 0.000 0.277 107 C C 2.818 177.837 174.990 0.047 0.000 1.262 107 C CA 1.379 60.431 59.018 0.058 0.000 1.733 107 C CB -1.137 26.670 27.740 0.111 0.000 2.010 107 C HN 0.425 nan 8.230 nan 0.000 0.483 108 G N 0.289 109.129 108.800 0.066 0.000 2.459 108 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 108 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 108 G C 1.744 176.644 174.900 -0.001 0.000 1.183 108 G CA 0.976 46.106 45.100 0.050 0.000 0.776 108 G HN 0.663 nan 8.290 nan 0.000 0.552 109 K N 0.153 120.560 120.400 0.011 0.000 2.032 109 K HA -0.069 4.251 4.320 0.000 0.000 0.209 109 K C 2.752 179.323 176.600 -0.048 0.000 1.048 109 K CA 1.064 57.335 56.287 -0.026 0.000 0.927 109 K CB -0.494 31.996 32.500 -0.016 0.000 0.712 109 K HN 0.284 nan 8.250 nan 0.000 0.441 110 G N 1.273 110.056 108.800 -0.028 0.000 2.422 110 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 110 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 110 G C 1.500 176.371 174.900 -0.048 0.000 1.146 110 G CA 0.669 45.758 45.100 -0.018 0.000 0.769 110 G HN 0.148 nan 8.290 nan 0.000 0.547 111 I N 1.133 121.648 120.570 -0.092 0.000 2.252 111 I HA -0.040 4.130 4.170 0.000 0.000 0.245 111 I C 3.051 179.000 176.117 -0.280 0.000 1.102 111 I CA 0.981 62.170 61.300 -0.186 0.000 1.385 111 I CB -0.327 37.543 38.000 -0.217 0.000 1.064 111 I HN 0.228 nan 8.210 nan 0.000 0.414 112 G N 0.984 109.640 108.800 -0.240 0.000 2.422 112 G HA2 -0.182 3.778 3.960 0.000 0.000 0.218 112 G HA3 -0.182 3.778 3.960 0.000 0.000 0.218 112 G C 1.685 176.491 174.900 -0.157 0.000 1.146 112 G CA 0.589 45.539 45.100 -0.250 0.000 0.769 112 G HN 0.297 nan 8.290 nan 0.000 0.547 113 I N 1.372 121.887 120.570 -0.092 0.000 2.142 113 I HA -0.134 4.036 4.170 0.000 0.000 0.240 113 I C 3.150 179.289 176.117 0.035 0.000 1.078 113 I CA 1.177 62.472 61.300 -0.009 0.000 1.343 113 I CB -0.146 37.798 38.000 -0.094 0.000 1.046 113 I HN 0.211 nan 8.210 nan 0.000 0.405 114 A N 0.294 123.099 122.820 -0.026 0.000 2.168 114 A HA 0.131 4.451 4.320 0.000 0.000 0.215 114 A C 2.232 179.784 177.584 -0.053 0.000 1.152 114 A CA 1.288 53.324 52.037 -0.002 0.000 0.716 114 A CB -0.565 18.437 19.000 0.004 0.000 0.794 114 A HN 0.431 nan 8.150 nan 0.000 0.465 115 A N -1.325 121.409 122.820 -0.143 0.000 2.238 115 A HA 0.274 4.594 4.320 0.000 0.000 0.210 115 A C 1.425 178.933 177.584 -0.128 0.000 1.179 115 A CA 1.393 53.328 52.037 -0.171 0.000 0.827 115 A CB -0.059 18.689 19.000 -0.420 0.000 0.856 115 A HN 0.351 nan 8.150 nan 0.000 0.488 116 T N -1.690 112.766 114.554 -0.163 0.000 3.130 116 T HA 0.259 4.609 4.350 0.000 0.000 0.288 116 T C -0.389 173.962 174.700 -0.583 0.000 0.936 116 T CA -0.107 61.797 62.100 -0.326 0.000 0.897 116 T CB -0.087 68.543 68.868 -0.396 0.000 1.178 116 T HN 0.499 nan 8.240 nan 0.000 0.543 117 H N 1.094 120.088 119.070 -0.127 0.000 2.771 117 H HA 0.541 5.097 4.556 0.000 0.000 0.361 117 H C -0.548 174.820 175.328 0.066 0.000 1.108 117 H CA -1.001 54.965 56.048 -0.137 0.000 1.201 117 H CB 1.197 30.631 29.762 -0.546 0.000 1.681 117 H HN -0.025 nan 8.280 nan 0.000 0.534 118 E N 1.762 122.133 120.200 0.284 0.000 3.197 118 E HA -0.048 4.302 4.350 0.000 0.000 0.251 118 E C 0.393 177.147 176.600 0.257 0.000 0.912 118 E CA 0.550 57.095 56.400 0.241 0.000 0.960 118 E CB -0.022 29.816 29.700 0.229 0.000 0.897 118 E HN 0.796 nan 8.360 nan 0.000 0.550 119 G N 4.810 113.697 108.800 0.145 0.000 2.115 119 G HA2 0.170 4.130 3.960 0.000 0.000 0.244 119 G HA3 0.170 4.130 3.960 0.000 0.000 0.244 119 G C -0.443 174.523 174.900 0.109 0.000 1.105 119 G CA 0.736 45.907 45.100 0.118 0.000 0.893 119 G HN 0.865 nan 8.290 nan 0.000 0.443 120 D N 0.198 120.674 120.400 0.126 0.000 9.291 120 D HA -0.155 4.485 4.640 0.000 0.000 0.254 120 D C 1.284 177.655 176.300 0.117 0.000 2.556 120 D CA 0.218 54.269 54.000 0.085 0.000 2.544 120 D CB -0.750 40.065 40.800 0.025 0.000 1.616 120 D HN 0.575 nan 8.370 nan 0.000 0.651 121 L N 2.460 123.756 121.223 0.121 0.000 1.952 121 L HA -0.202 4.138 4.340 0.000 0.000 0.236 121 L C 2.200 179.055 176.870 -0.025 0.000 1.092 121 L CA 1.249 56.190 54.840 0.167 0.000 0.817 121 L CB -1.209 40.994 42.059 0.239 0.000 0.907 121 L HN 0.715 nan 8.230 nan 0.000 0.438 122 Y N 0.435 120.420 120.300 -0.525 0.000 2.215 122 Y HA -0.408 4.142 4.550 0.000 0.000 0.282 122 Y C 3.045 178.687 175.900 -0.430 0.000 1.207 122 Y CA 2.048 59.665 58.100 -0.805 0.000 1.196 122 Y CB -0.241 37.881 38.460 -0.563 0.000 0.969 122 Y HN 0.467 nan 8.280 nan 0.000 0.528 123 Q N -0.939 118.704 119.800 -0.261 0.000 2.152 123 Q HA -0.263 4.077 4.340 0.000 0.000 0.206 123 Q C 0.753 176.457 176.000 -0.494 0.000 0.985 123 Q CA 1.969 57.526 55.803 -0.410 0.000 0.863 123 Q CB -0.250 28.172 28.738 -0.526 0.000 0.904 123 Q HN 0.694 nan 8.270 nan 0.000 0.422 124 Y N -0.897 119.317 120.300 -0.143 0.000 2.524 124 Y HA 0.395 4.945 4.550 0.000 0.000 0.266 124 Y C 0.365 176.213 175.900 -0.087 0.000 1.180 124 Y CA -0.189 57.845 58.100 -0.110 0.000 1.244 124 Y CB 0.204 38.597 38.460 -0.111 0.000 1.125 124 Y HN 0.044 nan 8.280 nan 0.000 0.524 125 A N 0.899 123.693 122.820 -0.043 0.000 2.546 125 A HA 0.487 4.807 4.320 0.000 0.000 0.243 125 A C 1.053 178.621 177.584 -0.026 0.000 1.063 125 A CA 1.188 53.221 52.037 -0.007 0.000 0.757 125 A CB -0.701 18.185 19.000 -0.190 0.000 0.991 125 A HN 0.630 nan 8.150 nan 0.000 0.503 126 G N 1.038 109.858 108.800 0.034 0.000 2.334 126 G HA2 0.364 4.324 3.960 0.000 0.000 0.315 126 G HA3 0.364 4.324 3.960 0.000 0.000 0.315 126 G C -0.136 174.793 174.900 0.049 0.000 1.284 126 G CA -0.145 44.971 45.100 0.025 0.000 0.985 126 G HN 1.610 nan 8.290 nan 0.000 0.504 127 I N -1.509 119.088 120.570 0.045 0.000 2.634 127 I HA 0.660 4.830 4.170 0.000 0.000 0.158 127 I C 1.071 177.217 176.117 0.049 0.000 1.448 127 I CA -0.104 61.229 61.300 0.055 0.000 0.625 127 I CB -0.367 37.667 38.000 0.056 0.000 1.879 127 I HN 0.412 nan 8.210 nan 0.000 1.058 128 E N 0.684 120.921 120.200 0.062 0.000 1.855 128 E HA 0.042 4.392 4.350 0.000 0.000 0.259 128 E C 0.466 177.103 176.600 0.062 0.000 1.229 128 E CA 0.684 57.131 56.400 0.078 0.000 1.042 128 E CB -0.590 29.182 29.700 0.119 0.000 1.079 128 E HN 0.689 nan 8.360 nan 0.000 0.434 129 T N -0.230 114.343 114.554 0.032 0.000 2.990 129 T HA 0.171 4.521 4.350 0.000 0.000 0.250 129 T C 0.508 175.205 174.700 -0.005 0.000 1.041 129 T CA -0.461 61.672 62.100 0.054 0.000 1.010 129 T CB 0.258 69.188 68.868 0.102 0.000 1.003 129 T HN 0.063 nan 8.240 nan 0.000 0.499 130 L N 3.087 124.224 121.223 -0.143 0.000 2.397 130 L HA 0.418 4.758 4.340 0.000 0.000 0.271 130 L C 1.318 178.165 176.870 -0.037 0.000 1.148 130 L CA 0.528 55.182 54.840 -0.309 0.000 0.825 130 L CB 1.079 42.868 42.059 -0.449 0.000 1.117 130 L HN 0.257 nan 8.230 nan 0.000 0.456 131 T N -0.531 114.100 114.554 0.127 0.000 2.955 131 T HA 0.270 4.620 4.350 0.000 0.000 0.251 131 T C 0.505 175.263 174.700 0.097 0.000 1.002 131 T CA -0.167 62.012 62.100 0.132 0.000 0.970 131 T CB 0.208 69.151 68.868 0.126 0.000 1.091 131 T HN 0.424 nan 8.240 nan 0.000 0.495 132 N N 2.398 121.167 118.700 0.114 0.000 2.370 132 N HA 0.418 5.158 4.740 0.000 0.000 0.303 132 N C -3.107 172.319 175.510 -0.140 0.000 1.103 132 N CA -1.945 51.033 53.050 -0.120 0.000 0.848 132 N CB 1.508 39.762 38.487 -0.389 0.000 1.235 132 N HN 0.062 nan 8.380 nan 0.000 0.496 133 P HA 0.166 nan 4.420 nan 0.000 0.271 133 P C 0.014 177.225 177.300 -0.148 0.000 1.216 133 P CA -0.099 62.901 63.100 -0.167 0.000 0.771 133 P CB 0.807 32.447 31.700 -0.101 0.000 0.864 134 L N 4.299 125.440 121.223 -0.138 0.000 2.476 134 L HA 0.310 4.650 4.340 0.000 0.000 0.255 134 L C -1.748 175.073 176.870 -0.082 0.000 1.218 134 L CA -2.094 52.678 54.840 -0.113 0.000 0.819 134 L CB -0.985 41.008 42.059 -0.110 0.000 1.119 134 L HN 0.212 nan 8.230 nan 0.000 0.485 135 P HA 0.060 nan 4.420 nan 0.000 0.268 135 P C -2.455 174.850 177.300 0.008 0.000 1.208 135 P CA -0.802 62.303 63.100 0.009 0.000 0.777 135 P CB -0.419 31.320 31.700 0.064 0.000 0.875 136 P HA 0.034 nan 4.420 nan 0.000 0.262 136 P C -0.497 176.829 177.300 0.044 0.000 1.182 136 P CA 1.004 64.124 63.100 0.034 0.000 0.761 136 P CB 0.181 31.909 31.700 0.047 0.000 0.795 137 I N 3.407 123.995 120.570 0.031 0.000 2.389 137 I HA 0.212 4.382 4.170 0.000 0.000 0.288 137 I C -0.083 176.066 176.117 0.054 0.000 0.999 137 I CA -1.022 60.304 61.300 0.043 0.000 1.129 137 I CB 2.036 40.049 38.000 0.021 0.000 1.288 137 I HN -0.011 nan 8.210 nan 0.000 0.444 138 V N 5.884 125.842 119.914 0.074 0.000 2.370 138 V HA 0.567 4.687 4.120 0.000 0.000 0.279 138 V C 0.376 176.531 176.094 0.101 0.000 1.029 138 V CA -0.496 61.853 62.300 0.083 0.000 0.870 138 V CB 1.372 33.245 31.823 0.082 0.000 0.984 138 V HN 0.803 nan 8.190 nan 0.000 0.451 139 A N 5.116 127.988 122.820 0.087 0.000 2.273 139 A HA 0.663 4.983 4.320 0.000 0.000 0.320 139 A C -0.396 177.264 177.584 0.128 0.000 1.358 139 A CA -0.469 51.630 52.037 0.104 0.000 0.910 139 A CB 1.156 20.116 19.000 -0.067 0.000 1.159 139 A HN 1.043 nan 8.150 nan 0.000 0.526 140 V N 4.217 124.264 119.914 0.223 0.000 2.406 140 V HA 0.358 4.478 4.120 0.000 0.000 0.272 140 V C -0.029 176.262 176.094 0.328 0.000 1.043 140 V CA -0.651 61.776 62.300 0.211 0.000 0.915 140 V CB 0.989 32.901 31.823 0.149 0.000 0.988 140 V HN 0.877 nan 8.190 nan 0.000 0.466 141 N N 3.904 122.759 118.700 0.259 0.000 2.456 141 N HA 0.408 5.148 4.740 0.000 0.000 0.296 141 N C 0.058 175.680 175.510 0.187 0.000 1.102 141 N CA -0.200 53.028 53.050 0.298 0.000 0.924 141 N CB 2.139 40.755 38.487 0.215 0.000 1.186 141 N HN 0.773 nan 8.380 nan 0.000 0.492 142 T N 0.274 114.924 114.554 0.161 0.000 3.087 142 T HA 0.153 4.503 4.350 0.000 0.000 0.283 142 T C -0.363 174.389 174.700 0.086 0.000 0.956 142 T CA 0.123 62.283 62.100 0.100 0.000 0.894 142 T CB 0.451 69.362 68.868 0.071 0.000 1.160 142 T HN 0.408 nan 8.240 nan 0.000 0.532 143 T N 1.978 116.597 114.554 0.109 0.000 2.916 143 T HA 0.602 4.952 4.350 0.000 0.000 0.298 143 T C -0.606 174.158 174.700 0.107 0.000 1.031 143 T CA -0.493 61.665 62.100 0.096 0.000 0.993 143 T CB 1.556 70.483 68.868 0.098 0.000 1.045 143 T HN 0.066 nan 8.240 nan 0.000 0.454 144 A N 2.465 125.334 122.820 0.081 0.000 3.168 144 A HA 0.631 4.951 4.320 0.000 0.000 0.260 144 A C 1.157 178.798 177.584 0.095 0.000 1.598 144 A CA 0.208 52.294 52.037 0.081 0.000 1.285 144 A CB -0.772 18.256 19.000 0.046 0.000 1.149 144 A HN 0.970 nan 8.150 nan 0.000 0.630 145 G N -0.446 108.436 108.800 0.138 0.000 2.610 145 G HA2 0.115 4.075 3.960 0.000 0.000 0.171 145 G HA3 0.115 4.075 3.960 0.000 0.000 0.171 145 G C 1.408 176.475 174.900 0.277 0.000 1.281 145 G CA 0.965 46.158 45.100 0.155 0.000 0.691 145 G HN 0.634 nan 8.290 nan 0.000 0.691 146 T N -1.317 113.418 114.554 0.302 0.000 2.851 146 T HA 0.337 4.687 4.350 0.000 0.000 0.262 146 T C 1.907 176.848 174.700 0.403 0.000 1.043 146 T CA 1.982 64.320 62.100 0.398 0.000 1.140 146 T CB -0.255 68.785 68.868 0.286 0.000 0.872 146 T HN 1.821 nan 8.240 nan 0.000 0.446 147 A N 0.352 123.345 122.820 0.288 0.000 2.887 147 A HA -0.206 4.114 4.320 0.000 0.000 0.257 147 A C 1.737 179.386 177.584 0.107 0.000 1.372 147 A CA 1.164 53.316 52.037 0.193 0.000 0.879 147 A CB -2.609 16.535 19.000 0.240 0.000 1.082 147 A HN 0.579 nan 8.150 nan 0.000 0.703 148 S N 0.288 116.074 115.700 0.142 0.000 2.440 148 S HA -0.163 4.307 4.470 0.000 0.000 0.238 148 S C 1.833 176.362 174.600 -0.118 0.000 1.010 148 S CA 1.297 59.550 58.200 0.088 0.000 0.972 148 S CB -0.263 63.073 63.200 0.227 0.000 0.774 148 S HN 0.985 nan 8.310 nan 0.000 0.501 149 E N 0.675 120.682 120.200 -0.322 0.000 2.472 149 E HA -0.025 4.325 4.350 0.000 0.000 0.200 149 E C 1.097 177.587 176.600 -0.184 0.000 1.046 149 E CA 0.578 56.721 56.400 -0.429 0.000 0.871 149 E CB -0.100 29.324 29.700 -0.461 0.000 0.806 149 E HN 0.389 nan 8.360 nan 0.000 0.533 150 V N 0.599 120.430 119.914 -0.138 0.000 3.276 150 V HA 0.136 4.256 4.120 0.000 0.000 0.319 150 V C -0.047 175.937 176.094 -0.183 0.000 1.476 150 V CA 0.118 62.340 62.300 -0.130 0.000 1.097 150 V CB 0.946 32.705 31.823 -0.105 0.000 0.988 150 V HN 0.117 nan 8.190 nan 0.000 0.473 151 T N 0.592 115.045 114.554 -0.168 0.000 2.940 151 T HA 0.319 4.669 4.350 0.000 0.000 0.288 151 T C 1.102 175.670 174.700 -0.221 0.000 1.033 151 T CA -0.564 61.411 62.100 -0.208 0.000 1.033 151 T CB 1.585 70.404 68.868 -0.082 0.000 1.079 151 T HN 0.432 nan 8.240 nan 0.000 0.496 152 R N 1.323 121.585 120.500 -0.397 0.000 2.300 152 R HA 0.099 4.439 4.340 0.000 0.000 0.199 152 R C -0.462 175.605 176.300 -0.388 0.000 0.920 152 R CA 0.258 56.118 56.100 -0.400 0.000 1.046 152 R CB -0.234 29.805 30.300 -0.435 0.000 0.984 152 R HN 0.611 nan 8.270 nan 0.000 0.493 153 H N 0.046 119.087 119.070 -0.049 0.000 2.487 153 H HA 0.321 4.877 4.556 0.000 0.000 0.333 153 H C -0.754 174.558 175.328 -0.028 0.000 1.114 153 H CA -0.560 55.475 56.048 -0.022 0.000 1.310 153 H CB 1.660 31.429 29.762 0.011 0.000 1.462 153 H HN 0.102 nan 8.280 nan 0.000 0.516 154 C N 4.271 123.617 119.300 0.077 0.000 2.322 154 C HA 0.598 5.058 4.460 0.000 0.000 0.324 154 C C -0.575 174.382 174.990 -0.055 0.000 1.249 154 C CA -0.559 58.464 59.018 0.008 0.000 1.453 154 C CB -0.511 27.218 27.740 -0.020 0.000 2.145 154 C HN 0.722 nan 8.230 nan 0.000 0.466 155 V N 9.090 128.945 119.914 -0.097 0.000 2.376 155 V HA 0.647 4.767 4.120 0.000 0.000 0.287 155 V C -1.287 174.627 176.094 -0.299 0.000 1.015 155 V CA -0.323 61.850 62.300 -0.212 0.000 0.834 155 V CB 1.116 32.858 31.823 -0.135 0.000 1.001 155 V HN 0.808 nan 8.190 nan 0.000 0.428 156 L N 4.781 125.637 121.223 -0.611 0.000 2.322 156 L HA 0.675 5.015 4.340 0.000 0.000 0.269 156 L C 0.534 177.137 176.870 -0.444 0.000 1.012 156 L CA -0.281 54.243 54.840 -0.526 0.000 0.815 156 L CB 1.930 43.661 42.059 -0.548 0.000 1.295 156 L HN 0.549 nan 8.230 nan 0.000 0.438 157 T N 1.632 116.111 114.554 -0.125 0.000 2.799 157 T HA 0.234 4.584 4.350 0.000 0.000 0.286 157 T C 0.306 175.118 174.700 0.186 0.000 0.973 157 T CA -0.434 61.687 62.100 0.035 0.000 1.035 157 T CB 0.607 69.492 68.868 0.029 0.000 0.932 157 T HN 0.380 nan 8.240 nan 0.000 0.469 158 N N 2.006 120.884 118.700 0.297 0.000 2.470 158 N HA 0.073 4.813 4.740 0.000 0.000 0.268 158 N C 0.970 176.528 175.510 0.079 0.000 1.136 158 N CA 0.134 53.315 53.050 0.218 0.000 0.961 158 N CB 1.309 39.852 38.487 0.093 0.000 1.067 158 N HN 0.463 nan 8.380 nan 0.000 0.468 159 T N 2.502 117.087 114.554 0.051 0.000 2.896 159 T HA -0.103 4.247 4.350 0.000 0.000 0.263 159 T C 1.420 176.114 174.700 -0.010 0.000 1.050 159 T CA 0.910 63.024 62.100 0.024 0.000 1.140 159 T CB 0.063 68.949 68.868 0.030 0.000 0.877 159 T HN 0.577 nan 8.240 nan 0.000 0.457 160 E N 1.498 121.671 120.200 -0.046 0.000 2.015 160 E HA -0.121 4.229 4.350 0.000 0.000 0.191 160 E C 2.429 178.980 176.600 -0.080 0.000 0.991 160 E CA 2.042 58.398 56.400 -0.074 0.000 0.802 160 E CB -0.446 29.185 29.700 -0.115 0.000 0.759 160 E HN 0.559 nan 8.360 nan 0.000 0.447 161 T N -3.266 111.214 114.554 -0.123 0.000 3.043 161 T HA 0.121 4.471 4.350 0.000 0.000 0.263 161 T C 1.544 176.229 174.700 -0.025 0.000 1.094 161 T CA 2.138 64.180 62.100 -0.096 0.000 1.127 161 T CB -0.317 68.450 68.868 -0.169 0.000 0.905 161 T HN 0.416 nan 8.240 nan 0.000 0.490 162 K N -0.982 119.416 120.400 -0.002 0.000 3.610 162 K HA -0.037 4.283 4.320 0.000 0.000 0.283 162 K C 0.776 177.409 176.600 0.055 0.000 1.210 162 K CA 1.610 57.914 56.287 0.028 0.000 1.026 162 K CB -2.721 29.789 32.500 0.018 0.000 1.295 162 K HN 1.716 nan 8.250 nan 0.000 0.468 163 V N 1.239 121.197 119.914 0.074 0.000 2.785 163 V HA 0.654 4.774 4.120 0.000 0.000 0.300 163 V C 0.717 176.911 176.094 0.166 0.000 1.062 163 V CA -0.317 62.047 62.300 0.107 0.000 1.029 163 V CB 0.959 32.851 31.823 0.115 0.000 1.024 163 V HN 0.454 nan 8.190 nan 0.000 0.477 164 K N 2.592 123.068 120.400 0.127 0.000 2.168 164 K HA 0.667 4.987 4.320 0.000 0.000 0.258 164 K C -0.831 175.913 176.600 0.239 0.000 1.010 164 K CA 0.198 56.549 56.287 0.105 0.000 0.929 164 K CB 0.983 33.466 32.500 -0.028 0.000 0.998 164 K HN 0.751 nan 8.250 nan 0.000 0.479 165 F N -1.905 118.094 119.950 0.081 0.000 2.629 165 F HA 0.669 5.196 4.527 0.000 0.000 0.316 165 F C -1.218 174.605 175.800 0.039 0.000 1.081 165 F CA -1.266 56.778 58.000 0.073 0.000 0.954 165 F CB 0.952 40.029 39.000 0.127 0.000 1.337 165 F HN 0.073 nan 8.300 nan 0.000 0.474 166 V N 2.739 122.760 119.914 0.178 0.000 2.638 166 V HA 0.489 4.609 4.120 0.000 0.000 0.306 166 V C -0.531 175.655 176.094 0.154 0.000 1.052 166 V CA -0.758 61.589 62.300 0.078 0.000 0.885 166 V CB 1.839 33.702 31.823 0.067 0.000 0.999 166 V HN 0.763 nan 8.190 nan 0.000 0.424 167 I N 4.268 124.906 120.570 0.113 0.000 2.382 167 I HA 0.420 4.590 4.170 0.000 0.000 0.285 167 I C -0.666 175.482 176.117 0.052 0.000 1.007 167 I CA -0.701 60.654 61.300 0.092 0.000 1.142 167 I CB 1.847 39.894 38.000 0.078 0.000 1.289 167 I HN 0.307 nan 8.210 nan 0.000 0.453 168 V N 5.207 125.155 119.914 0.056 0.000 2.318 168 V HA 0.494 4.614 4.120 0.000 0.000 0.271 168 V C 0.030 176.112 176.094 -0.021 0.000 1.030 168 V CA -0.128 62.188 62.300 0.027 0.000 0.844 168 V CB 1.060 32.946 31.823 0.106 0.000 1.015 168 V HN 0.778 nan 8.190 nan 0.000 0.460 169 S N 4.645 120.299 115.700 -0.077 0.000 2.537 169 S HA 0.345 4.815 4.470 0.000 0.000 0.271 169 S C 0.307 174.864 174.600 -0.072 0.000 1.148 169 S CA -0.701 57.459 58.200 -0.066 0.000 0.868 169 S CB 1.332 64.436 63.200 -0.160 0.000 1.115 169 S HN 0.826 nan 8.310 nan 0.000 0.461 170 W N 4.651 125.902 121.300 -0.082 0.000 2.468 170 W HA -0.007 4.653 4.660 0.000 0.000 0.262 170 W C 0.741 177.223 176.519 -0.063 0.000 1.241 170 W CA 0.514 57.812 57.345 -0.077 0.000 1.232 170 W CB -0.532 28.896 29.460 -0.052 0.000 1.124 170 W HN 0.672 nan 8.180 nan 0.000 0.597 171 R N 0.776 120.768 120.500 -0.848 0.000 2.275 171 R HA 0.015 4.355 4.340 0.000 0.000 0.199 171 R C 1.533 177.607 176.300 -0.376 0.000 0.989 171 R CA 0.976 56.581 56.100 -0.825 0.000 1.016 171 R CB -0.358 29.416 30.300 -0.877 0.000 0.918 171 R HN 0.347 nan 8.270 nan 0.000 0.473 172 N N -0.034 118.509 118.700 -0.262 0.000 2.463 172 N HA -0.019 4.721 4.740 0.000 0.000 0.181 172 N C -0.521 174.915 175.510 -0.125 0.000 1.078 172 N CA -0.215 52.735 53.050 -0.167 0.000 0.902 172 N CB 0.244 38.647 38.487 -0.141 0.000 0.970 172 N HN -0.077 nan 8.380 nan 0.000 0.451 173 L N 2.474 123.628 121.223 -0.115 0.000 2.615 173 L HA 0.104 4.444 4.340 0.000 0.000 0.271 173 L C -1.842 174.993 176.870 -0.059 0.000 1.183 173 L CA -1.486 53.309 54.840 -0.075 0.000 0.933 173 L CB -0.489 41.555 42.059 -0.024 0.000 1.199 173 L HN -0.087 nan 8.230 nan 0.000 0.487 174 P HA 0.081 nan 4.420 nan 0.000 0.269 174 P C 0.522 177.820 177.300 -0.003 0.000 1.217 174 P CA 0.038 63.123 63.100 -0.024 0.000 0.783 174 P CB 0.562 32.247 31.700 -0.026 0.000 0.898 175 S N -0.768 114.941 115.700 0.016 0.000 2.387 175 S HA 0.042 4.512 4.470 0.000 0.000 0.226 175 S C 0.713 175.343 174.600 0.050 0.000 1.026 175 S CA 0.693 58.913 58.200 0.033 0.000 0.972 175 S CB 0.020 63.244 63.200 0.040 0.000 0.814 175 S HN 0.281 nan 8.310 nan 0.000 0.477 176 V N 1.609 121.561 119.914 0.062 0.000 2.808 176 V HA 0.524 4.644 4.120 0.000 0.000 0.308 176 V C -0.714 175.435 176.094 0.092 0.000 1.099 176 V CA -0.917 61.443 62.300 0.099 0.000 0.920 176 V CB 2.232 34.151 31.823 0.160 0.000 1.014 176 V HN 0.332 nan 8.190 nan 0.000 0.425 177 S N 4.766 120.527 115.700 0.102 0.000 2.501 177 S HA 0.867 5.337 4.470 0.000 0.000 0.301 177 S C -0.933 173.776 174.600 0.183 0.000 1.096 177 S CA -0.633 57.623 58.200 0.094 0.000 1.063 177 S CB 1.560 64.787 63.200 0.044 0.000 1.042 177 S HN 0.530 nan 8.310 nan 0.000 0.494 178 I N 2.747 123.416 120.570 0.166 0.000 2.436 178 I HA 0.412 4.582 4.170 0.000 0.000 0.289 178 I C -0.513 175.715 176.117 0.185 0.000 1.010 178 I CA -0.602 60.818 61.300 0.200 0.000 1.098 178 I CB 1.867 39.953 38.000 0.142 0.000 1.266 178 I HN 0.659 nan 8.210 nan 0.000 0.434 179 N N 4.791 123.631 118.700 0.233 0.000 2.746 179 N HA 0.151 4.891 4.740 0.000 0.000 0.250 179 N C -1.436 174.196 175.510 0.204 0.000 1.146 179 N CA -0.386 52.792 53.050 0.213 0.000 0.828 179 N CB 1.450 40.080 38.487 0.239 0.000 1.158 179 N HN 0.533 nan 8.380 nan 0.000 0.519 180 D N 2.702 123.185 120.400 0.137 0.000 2.443 180 D HA 0.229 4.869 4.640 0.000 0.000 0.221 180 D C -1.354 174.984 176.300 0.063 0.000 1.097 180 D CA -2.103 51.957 54.000 0.100 0.000 0.865 180 D CB 1.638 42.482 40.800 0.073 0.000 1.034 180 D HN 0.208 nan 8.370 nan 0.000 0.511 181 P HA -0.168 nan 4.420 nan 0.000 0.219 181 P C 1.640 178.938 177.300 -0.003 0.000 1.146 181 P CA 0.267 63.357 63.100 -0.017 0.000 0.808 181 P CB 0.553 32.198 31.700 -0.092 0.000 0.779 182 L N -1.322 119.907 121.223 0.011 0.000 2.187 182 L HA -0.125 4.215 4.340 0.000 0.000 0.213 182 L C 2.199 179.084 176.870 0.025 0.000 1.100 182 L CA 1.471 56.321 54.840 0.016 0.000 0.765 182 L CB -1.597 40.477 42.059 0.024 0.000 0.904 182 L HN -0.050 nan 8.230 nan 0.000 0.437 183 L N -1.735 119.510 121.223 0.037 0.000 2.554 183 L HA 0.022 4.362 4.340 0.000 0.000 0.226 183 L C 1.923 178.815 176.870 0.037 0.000 1.137 183 L CA 1.139 56.005 54.840 0.044 0.000 0.863 183 L CB -0.530 41.565 42.059 0.061 0.000 0.985 183 L HN 0.292 nan 8.230 nan 0.000 0.451 184 M N -2.335 117.282 119.600 0.028 0.000 2.414 184 M HA 0.104 4.584 4.480 0.000 0.000 0.251 184 M C 1.854 178.163 176.300 0.015 0.000 1.116 184 M CA 0.420 55.735 55.300 0.024 0.000 1.056 184 M CB 0.315 32.928 32.600 0.022 0.000 1.388 184 M HN 0.057 nan 8.290 nan 0.000 0.487 185 I N 0.731 121.307 120.570 0.010 0.000 2.454 185 I HA -0.175 3.995 4.170 0.000 0.000 0.254 185 I C 2.374 178.496 176.117 0.008 0.000 1.156 185 I CA 1.226 62.529 61.300 0.006 0.000 1.433 185 I CB -0.493 37.508 38.000 0.002 0.000 1.082 185 I HN 0.368 nan 8.210 nan 0.000 0.432 186 G N 0.748 109.554 108.800 0.011 0.000 2.559 186 G HA2 -0.128 3.832 3.960 0.000 0.000 0.216 186 G HA3 -0.128 3.832 3.960 0.000 0.000 0.216 186 G C 0.733 175.640 174.900 0.011 0.000 1.126 186 G CA -0.113 44.994 45.100 0.010 0.000 0.778 186 G HN 0.285 nan 8.290 nan 0.000 0.543 187 K N 1.687 122.095 120.400 0.013 0.000 2.447 187 K HA 0.146 4.466 4.320 0.000 0.000 0.281 187 K C -2.278 174.328 176.600 0.011 0.000 1.031 187 K CA -1.117 55.179 56.287 0.015 0.000 1.019 187 K CB 0.603 33.114 32.500 0.019 0.000 0.918 187 K HN 0.083 nan 8.250 nan 0.000 0.476 188 P HA -0.043 nan 4.420 nan 0.000 0.270 188 P C 0.306 177.611 177.300 0.007 0.000 1.223 188 P CA -0.039 63.066 63.100 0.008 0.000 0.785 188 P CB 0.723 32.428 31.700 0.008 0.000 0.923 189 A N 2.493 125.316 122.820 0.005 0.000 1.892 189 A HA -0.238 4.082 4.320 0.000 0.000 0.218 189 A C 2.159 179.745 177.584 0.003 0.000 1.188 189 A CA 2.519 54.559 52.037 0.004 0.000 0.631 189 A CB -1.787 17.214 19.000 0.002 0.000 0.822 189 A HN 0.573 nan 8.150 nan 0.000 0.447 190 A N -0.769 122.053 122.820 0.002 0.000 1.940 190 A HA -0.073 4.247 4.320 0.000 0.000 0.219 190 A C 2.203 179.789 177.584 0.003 0.000 1.176 190 A CA 1.595 53.633 52.037 0.001 0.000 0.631 190 A CB -0.503 18.498 19.000 0.002 0.000 0.814 190 A HN 0.520 nan 8.150 nan 0.000 0.446 191 L N -0.390 120.838 121.223 0.009 0.000 2.072 191 L HA -0.105 4.235 4.340 0.000 0.000 0.205 191 L C 2.807 179.686 176.870 0.015 0.000 1.079 191 L CA 2.406 57.255 54.840 0.015 0.000 0.752 191 L CB -0.805 41.265 42.059 0.019 0.000 0.906 191 L HN 0.579 nan 8.230 nan 0.000 0.436 192 T N -1.093 113.468 114.554 0.012 0.000 2.867 192 T HA -0.094 4.256 4.350 0.000 0.000 0.268 192 T C 1.829 176.532 174.700 0.005 0.000 1.057 192 T CA 1.255 63.362 62.100 0.012 0.000 1.136 192 T CB -0.033 68.842 68.868 0.011 0.000 0.874 192 T HN 0.418 nan 8.240 nan 0.000 0.466 193 A N 1.302 124.121 122.820 -0.001 0.000 1.873 193 A HA 0.364 4.684 4.320 0.000 0.000 0.215 193 A C 2.851 180.423 177.584 -0.019 0.000 1.186 193 A CA 1.852 53.882 52.037 -0.010 0.000 0.616 193 A CB -1.494 17.499 19.000 -0.012 0.000 0.823 193 A HN 0.736 nan 8.150 nan 0.000 0.442 194 A N -0.123 122.688 122.820 -0.016 0.000 1.883 194 A HA -0.153 4.167 4.320 0.000 0.000 0.217 194 A C 2.453 180.021 177.584 -0.027 0.000 1.186 194 A CA 2.833 54.855 52.037 -0.025 0.000 0.624 194 A CB -1.527 17.467 19.000 -0.010 0.000 0.822 194 A HN 0.764 nan 8.150 nan 0.000 0.444 195 T N -2.702 111.853 114.554 0.001 0.000 2.904 195 T HA 0.077 4.427 4.350 0.000 0.000 0.267 195 T C 1.876 176.575 174.700 -0.001 0.000 1.059 195 T CA 1.396 63.507 62.100 0.018 0.000 1.137 195 T CB -0.793 68.103 68.868 0.047 0.000 0.879 195 T HN 0.440 nan 8.240 nan 0.000 0.467 196 G N 1.592 110.388 108.800 -0.007 0.000 2.418 196 G HA2 -0.112 3.848 3.960 0.000 0.000 0.217 196 G HA3 -0.112 3.848 3.960 0.000 0.000 0.217 196 G C 1.602 176.478 174.900 -0.040 0.000 1.158 196 G CA 0.864 45.957 45.100 -0.011 0.000 0.771 196 G HN 0.320 nan 8.290 nan 0.000 0.545 197 M N 0.783 120.348 119.600 -0.059 0.000 2.175 197 M HA 0.011 4.492 4.480 0.000 0.000 0.264 197 M C 2.026 178.234 176.300 -0.154 0.000 1.063 197 M CA 0.978 56.224 55.300 -0.090 0.000 1.119 197 M CB -0.918 31.630 32.600 -0.087 0.000 1.377 197 M HN 0.191 nan 8.290 nan 0.000 0.415 198 D N 0.631 120.921 120.400 -0.182 0.000 2.116 198 D HA -0.119 4.521 4.640 0.000 0.000 0.193 198 D C 1.864 177.869 176.300 -0.491 0.000 0.998 198 D CA 1.920 55.729 54.000 -0.318 0.000 0.836 198 D CB 0.117 40.821 40.800 -0.160 0.000 0.951 198 D HN 0.277 nan 8.370 nan 0.000 0.449 199 A N 0.421 123.106 122.820 -0.224 0.000 1.930 199 A HA -0.053 4.267 4.320 0.000 0.000 0.217 199 A C 2.451 180.016 177.584 -0.032 0.000 1.175 199 A CA 0.853 52.846 52.037 -0.073 0.000 0.627 199 A CB -0.762 18.272 19.000 0.057 0.000 0.815 199 A HN 0.406 nan 8.150 nan 0.000 0.443 200 L N -0.386 120.803 121.223 -0.056 0.000 2.017 200 L HA -0.165 4.175 4.340 0.000 0.000 0.208 200 L C 2.588 179.447 176.870 -0.018 0.000 1.073 200 L CA 2.282 57.106 54.840 -0.027 0.000 0.745 200 L CB -0.754 41.282 42.059 -0.037 0.000 0.894 200 L HN 0.401 nan 8.230 nan 0.000 0.432 201 T N -1.512 113.001 114.554 -0.069 0.000 2.720 201 T HA -0.251 4.099 4.350 0.000 0.000 0.268 201 T C 1.562 176.312 174.700 0.083 0.000 1.037 201 T CA 1.701 63.789 62.100 -0.020 0.000 1.144 201 T CB -0.524 68.290 68.868 -0.090 0.000 0.864 201 T HN 0.558 nan 8.240 nan 0.000 0.444 202 H N 0.644 119.733 119.070 0.033 0.000 2.352 202 H HA -0.022 4.534 4.556 0.000 0.000 0.299 202 H C 2.598 177.961 175.328 0.058 0.000 1.097 202 H CA 0.891 56.908 56.048 -0.050 0.000 1.311 202 H CB -0.111 29.623 29.762 -0.046 0.000 1.377 202 H HN 0.391 nan 8.280 nan 0.000 0.504 203 A N 0.662 123.595 122.820 0.189 0.000 1.855 203 A HA -0.144 4.176 4.320 0.000 0.000 0.215 203 A C 2.602 180.245 177.584 0.098 0.000 1.191 203 A CA 1.606 53.716 52.037 0.123 0.000 0.613 203 A CB -0.990 18.044 19.000 0.057 0.000 0.829 203 A HN 0.341 nan 8.150 nan 0.000 0.442 204 V N -0.123 119.833 119.914 0.070 0.000 2.358 204 V HA -0.207 3.913 4.120 0.000 0.000 0.246 204 V C 1.985 178.121 176.094 0.069 0.000 1.047 204 V CA 2.636 64.971 62.300 0.059 0.000 1.035 204 V CB -0.748 31.089 31.823 0.023 0.000 0.658 204 V HN 0.631 nan 8.190 nan 0.000 0.452 205 E N 0.782 121.033 120.200 0.084 0.000 2.077 205 E HA -0.177 4.173 4.350 0.000 0.000 0.193 205 E C 2.390 179.033 176.600 0.072 0.000 0.989 205 E CA 1.485 57.931 56.400 0.077 0.000 0.800 205 E CB -0.433 29.326 29.700 0.098 0.000 0.746 205 E HN 0.754 nan 8.360 nan 0.000 0.452 206 A N 0.947 123.837 122.820 0.116 0.000 1.902 206 A HA -0.212 4.108 4.320 0.000 0.000 0.217 206 A C 2.042 179.695 177.584 0.114 0.000 1.181 206 A CA 1.290 53.405 52.037 0.129 0.000 0.623 206 A CB -0.738 18.373 19.000 0.184 0.000 0.818 206 A HN 0.333 nan 8.150 nan 0.000 0.443 207 Y N 1.085 121.362 120.300 -0.038 0.000 2.224 207 Y HA -0.131 4.419 4.550 0.000 0.000 0.289 207 Y C 1.831 177.658 175.900 -0.121 0.000 1.146 207 Y CA 1.436 59.483 58.100 -0.088 0.000 1.182 207 Y CB -0.139 38.247 38.460 -0.123 0.000 0.983 207 Y HN 0.462 nan 8.280 nan 0.000 0.524 208 I N -2.432 118.033 120.570 -0.174 0.000 3.956 208 I HA 0.246 4.416 4.170 0.000 0.000 0.333 208 I C 0.999 177.021 176.117 -0.159 0.000 1.302 208 I CA -0.061 61.076 61.300 -0.272 0.000 1.122 208 I CB -0.271 37.567 38.000 -0.271 0.000 1.013 208 I HN 0.004 nan 8.210 nan 0.000 0.405 209 S N 1.780 117.422 115.700 -0.097 0.000 2.566 209 S HA 0.062 4.532 4.470 0.000 0.000 0.280 209 S C 1.264 175.809 174.600 -0.091 0.000 1.343 209 S CA -0.088 58.071 58.200 -0.068 0.000 1.036 209 S CB 0.712 63.903 63.200 -0.014 0.000 0.866 209 S HN 0.421 nan 8.310 nan 0.000 0.526 210 K N 1.525 121.865 120.400 -0.100 0.000 2.281 210 K HA -0.086 4.234 4.320 0.000 0.000 0.203 210 K C 0.372 176.956 176.600 -0.027 0.000 1.046 210 K CA 1.300 57.527 56.287 -0.100 0.000 0.938 210 K CB -0.127 32.266 32.500 -0.179 0.000 0.737 210 K HN 0.606 nan 8.250 nan 0.000 0.458 211 D N 0.308 120.709 120.400 0.003 0.000 2.340 211 D HA 0.080 4.720 4.640 0.000 0.000 0.217 211 D C 0.133 176.445 176.300 0.019 0.000 1.081 211 D CA 0.061 54.119 54.000 0.096 0.000 0.842 211 D CB 0.262 41.131 40.800 0.115 0.000 0.934 211 D HN 0.086 nan 8.370 nan 0.000 0.511 212 A N 1.855 124.639 122.820 -0.060 0.000 2.462 212 A HA 0.339 4.659 4.320 0.000 0.000 0.243 212 A C 0.670 178.090 177.584 -0.274 0.000 1.076 212 A CA -0.157 51.798 52.037 -0.137 0.000 0.773 212 A CB 0.257 19.170 19.000 -0.146 0.000 1.010 212 A HN 0.314 nan 8.150 nan 0.000 0.493 213 N N 1.301 119.782 118.700 -0.364 0.000 2.610 213 N HA 0.361 5.101 4.740 0.000 0.000 0.264 213 N C -2.919 172.436 175.510 -0.258 0.000 1.348 213 N CA -1.725 51.032 53.050 -0.487 0.000 0.819 213 N CB 1.341 39.136 38.487 -1.154 0.000 1.521 213 N HN 0.084 nan 8.380 nan 0.000 0.497 214 P HA -0.114 nan 4.420 nan 0.000 0.217 214 P C 1.519 178.757 177.300 -0.103 0.000 1.148 214 P CA 0.824 63.861 63.100 -0.105 0.000 0.828 214 P CB 0.320 31.968 31.700 -0.086 0.000 0.783 215 V N -1.240 118.581 119.914 -0.156 0.000 2.323 215 V HA -0.192 3.928 4.120 0.000 0.000 0.244 215 V C 2.507 178.539 176.094 -0.104 0.000 1.041 215 V CA 2.425 64.616 62.300 -0.182 0.000 1.025 215 V CB -1.610 30.036 31.823 -0.296 0.000 0.656 215 V HN 0.172 nan 8.190 nan 0.000 0.451 216 T N -0.860 113.670 114.554 -0.040 0.000 2.867 216 T HA -0.166 4.184 4.350 0.000 0.000 0.268 216 T C 1.644 176.385 174.700 0.067 0.000 1.057 216 T CA 1.414 63.566 62.100 0.087 0.000 1.136 216 T CB -0.353 68.552 68.868 0.063 0.000 0.874 216 T HN 0.458 nan 8.240 nan 0.000 0.466 217 D N 1.156 121.584 120.400 0.046 0.000 2.123 217 D HA -0.039 4.601 4.640 0.000 0.000 0.196 217 D C 2.307 178.630 176.300 0.038 0.000 0.992 217 D CA 1.213 55.291 54.000 0.129 0.000 0.833 217 D CB -0.531 40.375 40.800 0.177 0.000 0.954 217 D HN 0.459 nan 8.370 nan 0.000 0.455 218 A N 1.095 123.915 122.820 -0.001 0.000 1.903 218 A HA -0.212 4.108 4.320 0.000 0.000 0.219 218 A C 2.328 179.893 177.584 -0.032 0.000 1.191 218 A CA 2.860 54.878 52.037 -0.031 0.000 0.638 218 A CB -0.825 18.148 19.000 -0.045 0.000 0.823 218 A HN 0.280 nan 8.150 nan 0.000 0.451 219 A N -0.668 122.154 122.820 0.004 0.000 1.897 219 A HA 0.267 4.587 4.320 0.000 0.000 0.215 219 A C 2.525 180.104 177.584 -0.008 0.000 1.181 219 A CA 1.928 53.971 52.037 0.010 0.000 0.620 219 A CB -1.021 18.013 19.000 0.057 0.000 0.821 219 A HN 1.116 nan 8.150 nan 0.000 0.443 220 A N -0.395 122.424 122.820 -0.001 0.000 1.902 220 A HA -0.124 4.196 4.320 0.000 0.000 0.217 220 A C 2.263 179.745 177.584 -0.171 0.000 1.181 220 A CA 1.831 53.850 52.037 -0.030 0.000 0.623 220 A CB -0.571 18.457 19.000 0.045 0.000 0.818 220 A HN 0.529 nan 8.150 nan 0.000 0.443 221 M N -1.460 117.978 119.600 -0.269 0.000 2.065 221 M HA -0.239 4.241 4.480 0.000 0.000 0.259 221 M C 2.513 178.694 176.300 -0.197 0.000 1.069 221 M CA 2.227 57.315 55.300 -0.354 0.000 1.110 221 M CB -0.374 32.029 32.600 -0.329 0.000 1.328 221 M HN 0.554 nan 8.290 nan 0.000 0.405 222 Q N 0.401 120.127 119.800 -0.124 0.000 2.124 222 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 222 Q C 1.909 177.872 176.000 -0.062 0.000 0.977 222 Q CA 2.114 57.867 55.803 -0.083 0.000 0.850 222 Q CB -0.253 28.450 28.738 -0.057 0.000 0.901 222 Q HN 0.482 nan 8.270 nan 0.000 0.429 223 A N 0.355 123.148 122.820 -0.046 0.000 1.883 223 A HA -0.193 4.127 4.320 0.000 0.000 0.217 223 A C 2.093 179.656 177.584 -0.034 0.000 1.186 223 A CA 1.694 53.724 52.037 -0.012 0.000 0.624 223 A CB -0.828 18.185 19.000 0.022 0.000 0.822 223 A HN 0.501 nan 8.150 nan 0.000 0.444 224 I N -1.258 119.267 120.570 -0.075 0.000 2.226 224 I HA -0.260 3.910 4.170 0.000 0.000 0.245 224 I C 2.713 178.782 176.117 -0.081 0.000 1.100 224 I CA 1.761 63.011 61.300 -0.084 0.000 1.374 224 I CB -0.297 37.620 38.000 -0.138 0.000 1.057 224 I HN 0.350 nan 8.210 nan 0.000 0.413 225 R N 1.148 121.590 120.500 -0.097 0.000 2.070 225 R HA -0.151 4.189 4.340 0.000 0.000 0.233 225 R C 2.348 178.590 176.300 -0.096 0.000 1.137 225 R CA 1.516 57.558 56.100 -0.096 0.000 0.945 225 R CB -0.254 29.984 30.300 -0.102 0.000 0.845 225 R HN 0.258 nan 8.270 nan 0.000 0.430 226 L N 0.182 121.354 121.223 -0.085 0.000 2.017 226 L HA -0.203 4.137 4.340 0.000 0.000 0.208 226 L C 2.395 179.231 176.870 -0.056 0.000 1.073 226 L CA 1.365 56.151 54.840 -0.089 0.000 0.745 226 L CB -0.353 41.699 42.059 -0.012 0.000 0.894 226 L HN 0.279 nan 8.230 nan 0.000 0.432 227 I N -0.253 120.299 120.570 -0.030 0.000 2.179 227 I HA -0.285 3.885 4.170 0.000 0.000 0.242 227 I C 2.758 178.857 176.117 -0.030 0.000 1.088 227 I CA 1.220 62.510 61.300 -0.018 0.000 1.357 227 I CB -0.484 37.509 38.000 -0.011 0.000 1.051 227 I HN 0.191 nan 8.210 nan 0.000 0.409 228 A N 0.531 123.326 122.820 -0.043 0.000 2.024 228 A HA -0.187 4.133 4.320 0.000 0.000 0.220 228 A C 2.314 179.870 177.584 -0.047 0.000 1.164 228 A CA 1.595 53.606 52.037 -0.043 0.000 0.643 228 A CB -0.506 18.466 19.000 -0.048 0.000 0.806 228 A HN 0.378 nan 8.150 nan 0.000 0.451 229 R N -1.328 119.131 120.500 -0.067 0.000 2.312 229 R HA 0.172 4.512 4.340 0.000 0.000 0.205 229 R C 0.714 176.981 176.300 -0.056 0.000 0.904 229 R CA 0.497 56.549 56.100 -0.079 0.000 1.052 229 R CB 0.186 30.402 30.300 -0.141 0.000 1.014 229 R HN 0.505 nan 8.270 nan 0.000 0.503 230 N N -0.825 117.858 118.700 -0.029 0.000 2.272 230 N HA -0.028 4.712 4.740 0.000 0.000 0.228 230 N C 1.147 176.672 175.510 0.025 0.000 1.206 230 N CA 0.030 53.093 53.050 0.022 0.000 0.855 230 N CB 0.388 38.919 38.487 0.073 0.000 1.248 230 N HN -0.006 nan 8.380 nan 0.000 0.476 231 L N 2.781 124.009 121.223 0.008 0.000 1.989 231 L HA -0.024 4.316 4.340 0.000 0.000 0.211 231 L C 2.298 179.171 176.870 0.004 0.000 1.071 231 L CA 1.758 56.602 54.840 0.006 0.000 0.749 231 L CB -0.559 41.497 42.059 -0.005 0.000 0.890 231 L HN -0.009 nan 8.230 nan 0.000 0.431 232 R N -1.043 119.457 120.500 -0.000 0.000 2.113 232 R HA -0.253 4.087 4.340 0.000 0.000 0.244 232 R C 2.183 178.487 176.300 0.006 0.000 1.142 232 R CA 2.135 58.235 56.100 -0.000 0.000 0.953 232 R CB -0.310 29.988 30.300 -0.003 0.000 0.860 232 R HN 0.476 nan 8.270 nan 0.000 0.438 233 Q N -0.585 119.223 119.800 0.014 0.000 2.172 233 Q HA 0.012 4.352 4.340 0.000 0.000 0.200 233 Q C 1.979 177.991 176.000 0.020 0.000 0.964 233 Q CA 1.482 57.297 55.803 0.020 0.000 0.855 233 Q CB -0.050 28.708 28.738 0.033 0.000 0.918 233 Q HN 0.363 nan 8.270 nan 0.000 0.444 234 A N 0.357 123.190 122.820 0.021 0.000 1.930 234 A HA -0.112 4.208 4.320 0.000 0.000 0.217 234 A C 2.208 179.798 177.584 0.010 0.000 1.175 234 A CA 1.572 53.619 52.037 0.017 0.000 0.627 234 A CB -0.839 18.172 19.000 0.018 0.000 0.815 234 A HN 0.331 nan 8.150 nan 0.000 0.443 235 V N -2.481 117.438 119.914 0.007 0.000 2.719 235 V HA 0.167 4.287 4.120 0.000 0.000 0.252 235 V C 2.299 178.395 176.094 0.004 0.000 1.065 235 V CA 1.717 64.020 62.300 0.004 0.000 1.086 235 V CB -0.655 31.168 31.823 0.000 0.000 0.700 235 V HN 0.480 nan 8.190 nan 0.000 0.467 236 A N 0.208 123.031 122.820 0.005 0.000 1.929 236 A HA 0.304 4.624 4.320 0.000 0.000 0.216 236 A C 1.176 178.764 177.584 0.006 0.000 1.176 236 A CA 1.592 53.632 52.037 0.005 0.000 0.628 236 A CB -0.232 18.772 19.000 0.006 0.000 0.816 236 A HN 0.734 nan 8.150 nan 0.000 0.444 237 L N -1.420 119.808 121.223 0.007 0.000 2.568 237 L HA 0.584 4.924 4.340 0.000 0.000 0.262 237 L C 0.924 177.798 176.870 0.006 0.000 0.980 237 L CA 0.306 55.151 54.840 0.007 0.000 0.882 237 L CB 1.077 43.141 42.059 0.008 0.000 1.198 237 L HN 0.113 nan 8.230 nan 0.000 0.425 238 G N 1.175 109.979 108.800 0.005 0.000 2.498 238 G HA2 -0.201 3.759 3.960 0.000 0.000 0.219 238 G HA3 -0.201 3.759 3.960 0.000 0.000 0.219 238 G C 1.024 175.925 174.900 0.002 0.000 1.119 238 G CA 0.914 46.017 45.100 0.004 0.000 0.766 238 G HN 0.710 nan 8.290 nan 0.000 0.552 239 S N -0.146 115.555 115.700 0.002 0.000 2.605 239 S HA 0.102 4.572 4.470 0.000 0.000 0.217 239 S C 0.849 175.448 174.600 -0.001 0.000 0.958 239 S CA -0.447 57.753 58.200 0.000 0.000 0.919 239 S CB -0.058 63.142 63.200 0.001 0.000 0.780 239 S HN 0.201 nan 8.310 nan 0.000 0.507 240 N N 2.422 121.122 118.700 0.001 0.000 2.402 240 N HA 0.111 4.851 4.740 0.000 0.000 0.259 240 N C 0.733 176.237 175.510 -0.011 0.000 1.167 240 N CA -0.201 52.850 53.050 0.002 0.000 0.949 240 N CB 0.179 38.674 38.487 0.012 0.000 1.212 240 N HN 0.369 nan 8.380 nan 0.000 0.493 241 L N 2.833 124.043 121.223 -0.022 0.000 2.083 241 L HA -0.157 4.183 4.340 0.000 0.000 0.209 241 L C 2.079 178.896 176.870 -0.089 0.000 1.083 241 L CA 1.328 56.140 54.840 -0.047 0.000 0.752 241 L CB -0.071 41.964 42.059 -0.040 0.000 0.899 241 L HN 0.692 nan 8.230 nan 0.000 0.433 242 Q N -0.459 119.296 119.800 -0.075 0.000 2.061 242 Q HA -0.240 4.100 4.340 0.000 0.000 0.204 242 Q C 2.140 178.085 176.000 -0.091 0.000 0.984 242 Q CA 2.044 57.767 55.803 -0.134 0.000 0.846 242 Q CB -0.028 28.702 28.738 -0.014 0.000 0.902 242 Q HN 0.634 nan 8.270 nan 0.000 0.421 243 A N 0.446 123.287 122.820 0.035 0.000 1.930 243 A HA -0.176 4.144 4.320 0.000 0.000 0.217 243 A C 2.046 179.642 177.584 0.021 0.000 1.175 243 A CA 1.382 53.477 52.037 0.095 0.000 0.627 243 A CB -0.391 18.649 19.000 0.068 0.000 0.815 243 A HN 0.186 nan 8.150 nan 0.000 0.443 244 R N 0.168 120.645 120.500 -0.039 0.000 2.073 244 R HA -0.081 4.259 4.340 0.000 0.000 0.234 244 R C 2.049 178.253 176.300 -0.160 0.000 1.134 244 R CA 1.878 57.938 56.100 -0.067 0.000 0.952 244 R CB -0.600 29.667 30.300 -0.055 0.000 0.850 244 R HN 0.738 nan 8.270 nan 0.000 0.433 245 E N -1.256 118.784 120.200 -0.267 0.000 2.033 245 E HA -0.243 4.107 4.350 0.000 0.000 0.199 245 E C 1.886 178.032 176.600 -0.756 0.000 1.011 245 E CA 1.698 57.760 56.400 -0.563 0.000 0.815 245 E CB -0.283 29.082 29.700 -0.559 0.000 0.755 245 E HN 0.326 nan 8.360 nan 0.000 0.451 246 Y N -0.153 119.955 120.300 -0.321 0.000 2.224 246 Y HA -0.194 4.356 4.550 0.000 0.000 0.289 246 Y C 2.303 178.141 175.900 -0.103 0.000 1.146 246 Y CA 0.867 58.887 58.100 -0.133 0.000 1.182 246 Y CB -0.275 38.182 38.460 -0.005 0.000 0.983 246 Y HN 0.100 nan 8.280 nan 0.000 0.524 247 M N -0.605 119.027 119.600 0.053 0.000 2.117 247 M HA -0.160 4.320 4.480 0.000 0.000 0.262 247 M C 2.444 178.744 176.300 0.000 0.000 1.065 247 M CA 1.599 56.916 55.300 0.028 0.000 1.114 247 M CB -1.595 31.015 32.600 0.016 0.000 1.361 247 M HN 0.274 nan 8.290 nan 0.000 0.408 248 A N -0.640 122.122 122.820 -0.096 0.000 1.877 248 A HA -0.191 4.129 4.320 0.000 0.000 0.216 248 A C 1.949 179.545 177.584 0.020 0.000 1.186 248 A CA 1.455 53.451 52.037 -0.069 0.000 0.620 248 A CB -0.996 17.914 19.000 -0.150 0.000 0.822 248 A HN 0.429 nan 8.150 nan 0.000 0.443 249 Y N -0.035 120.264 120.300 -0.001 0.000 2.181 249 Y HA -0.064 4.486 4.550 0.000 0.000 0.288 249 Y C 2.973 178.840 175.900 -0.055 0.000 1.146 249 Y CA 0.191 58.233 58.100 -0.096 0.000 1.164 249 Y CB -1.370 37.053 38.460 -0.061 0.000 0.982 249 Y HN 0.325 nan 8.280 nan 0.000 0.515 250 A N -0.591 122.326 122.820 0.162 0.000 1.865 250 A HA -0.255 4.065 4.320 0.000 0.000 0.217 250 A C 2.629 180.272 177.584 0.098 0.000 1.191 250 A CA 2.378 54.476 52.037 0.101 0.000 0.623 250 A CB -1.321 17.726 19.000 0.078 0.000 0.826 250 A HN 0.402 nan 8.150 nan 0.000 0.444 251 S N -0.825 114.939 115.700 0.106 0.000 2.368 251 S HA -0.161 4.309 4.470 0.000 0.000 0.225 251 S C 1.960 176.646 174.600 0.143 0.000 1.030 251 S CA 1.616 59.902 58.200 0.144 0.000 0.999 251 S CB -0.513 62.768 63.200 0.135 0.000 0.844 251 S HN 0.581 nan 8.310 nan 0.000 0.459 252 L N 1.496 122.773 121.223 0.090 0.000 2.046 252 L HA 0.045 4.385 4.340 0.000 0.000 0.208 252 L C 2.092 178.972 176.870 0.016 0.000 1.077 252 L CA 1.741 56.605 54.840 0.040 0.000 0.747 252 L CB -0.777 41.274 42.059 -0.014 0.000 0.896 252 L HN 0.394 nan 8.230 nan 0.000 0.432 253 L N -0.424 120.809 121.223 0.016 0.000 2.027 253 L HA -0.158 4.182 4.340 0.000 0.000 0.206 253 L C 2.735 179.642 176.870 0.061 0.000 1.074 253 L CA 1.297 56.145 54.840 0.013 0.000 0.745 253 L CB -0.982 41.079 42.059 0.003 0.000 0.898 253 L HN 0.381 nan 8.230 nan 0.000 0.433 254 A N 0.256 123.148 122.820 0.120 0.000 1.948 254 A HA -0.204 4.116 4.320 0.000 0.000 0.220 254 A C 2.372 180.124 177.584 0.281 0.000 1.177 254 A CA 2.011 54.176 52.037 0.213 0.000 0.636 254 A CB -1.355 17.811 19.000 0.278 0.000 0.815 254 A HN 0.486 nan 8.150 nan 0.000 0.449 255 G N -0.991 107.926 108.800 0.195 0.000 2.402 255 G HA2 -0.172 3.788 3.960 0.000 0.000 0.216 255 G HA3 -0.172 3.788 3.960 0.000 0.000 0.216 255 G C 1.604 176.339 174.900 -0.274 0.000 1.162 255 G CA 1.098 46.183 45.100 -0.025 0.000 0.777 255 G HN 0.466 nan 8.290 nan 0.000 0.539 256 M N 0.861 120.375 119.600 -0.142 0.000 2.202 256 M HA 0.009 4.489 4.480 0.000 0.000 0.262 256 M C 2.885 179.085 176.300 -0.167 0.000 1.063 256 M CA 1.326 56.512 55.300 -0.190 0.000 1.097 256 M CB -0.102 32.463 32.600 -0.058 0.000 1.382 256 M HN 0.333 nan 8.290 nan 0.000 0.413 257 A N 0.444 123.244 122.820 -0.034 0.000 1.840 257 A HA -0.135 4.185 4.320 0.000 0.000 0.214 257 A C 1.916 179.518 177.584 0.030 0.000 1.198 257 A CA 1.486 53.550 52.037 0.045 0.000 0.608 257 A CB -1.008 18.061 19.000 0.116 0.000 0.839 257 A HN 0.625 nan 8.150 nan 0.000 0.443 258 F N 0.638 120.566 119.950 -0.036 0.000 2.325 258 F HA -0.006 4.521 4.527 0.000 0.000 0.299 258 F C 1.629 177.409 175.800 -0.033 0.000 1.090 258 F CA 1.172 59.142 58.000 -0.051 0.000 1.392 258 F CB -0.655 38.274 39.000 -0.119 0.000 1.053 258 F HN 0.290 nan 8.300 nan 0.000 0.521 259 N N 0.784 118.979 118.700 -0.842 0.000 2.430 259 N HA -0.220 4.520 4.740 0.000 0.000 0.186 259 N C 0.540 175.902 175.510 -0.246 0.000 1.032 259 N CA 1.594 54.297 53.050 -0.579 0.000 0.893 259 N CB -0.237 37.877 38.487 -0.621 0.000 0.957 259 N HN 0.586 nan 8.380 nan 0.000 0.442 260 N N -1.362 117.231 118.700 -0.178 0.000 2.266 260 N HA 0.194 4.934 4.740 0.000 0.000 0.217 260 N C 0.792 176.322 175.510 0.034 0.000 1.211 260 N CA 0.121 53.121 53.050 -0.084 0.000 0.881 260 N CB 0.585 38.968 38.487 -0.173 0.000 1.153 260 N HN 0.099 nan 8.380 nan 0.000 0.489 261 A N 0.181 123.029 122.820 0.046 0.000 2.288 261 A HA 0.297 4.617 4.320 0.000 0.000 0.216 261 A C 0.053 177.697 177.584 0.099 0.000 1.199 261 A CA -0.078 51.999 52.037 0.068 0.000 0.891 261 A CB 0.141 19.172 19.000 0.051 0.000 0.923 261 A HN 0.164 nan 8.150 nan 0.000 0.500 262 N N -1.806 116.980 118.700 0.143 0.000 6.841 262 N HA -0.150 4.590 4.740 0.000 0.000 0.420 262 N C -0.367 175.229 175.510 0.143 0.000 0.944 262 N CA 1.282 54.437 53.050 0.175 0.000 1.444 262 N CB -0.786 37.788 38.487 0.144 0.000 0.807 262 N HN 0.263 nan 8.380 nan 0.000 0.332 263 L N -0.826 120.451 121.223 0.089 0.000 2.818 263 L HA 0.873 5.213 4.340 0.000 0.000 0.230 263 L C 1.513 178.424 176.870 0.069 0.000 2.013 263 L CA 0.024 54.881 54.840 0.029 0.000 2.420 263 L CB 0.478 42.445 42.059 -0.153 0.000 2.612 263 L HN 0.870 nan 8.230 nan 0.000 0.595 264 G N -2.642 106.226 108.800 0.114 0.000 2.578 264 G HA2 0.183 4.143 3.960 0.000 0.000 0.302 264 G HA3 0.183 4.143 3.960 0.000 0.000 0.302 264 G C -0.622 174.446 174.900 0.280 0.000 1.243 264 G CA -0.354 44.835 45.100 0.149 0.000 0.843 264 G HN 0.177 nan 8.290 nan 0.000 0.486 265 Y N 0.199 120.544 120.300 0.074 0.000 2.256 265 Y HA -0.095 4.455 4.550 0.000 0.000 0.288 265 Y C 3.146 179.030 175.900 -0.027 0.000 1.155 265 Y CA 1.239 59.354 58.100 0.025 0.000 1.203 265 Y CB -0.896 37.573 38.460 0.016 0.000 0.980 265 Y HN 0.102 nan 8.280 nan 0.000 0.530 266 V N -0.662 119.345 119.914 0.154 0.000 2.255 266 V HA -0.332 3.788 4.120 0.000 0.000 0.247 266 V C 2.099 178.148 176.094 -0.076 0.000 1.051 266 V CA 2.390 64.698 62.300 0.014 0.000 1.018 266 V CB -0.798 31.036 31.823 0.019 0.000 0.641 266 V HN 0.323 nan 8.190 nan 0.000 0.445 267 H N 0.042 119.068 119.070 -0.074 0.000 2.389 267 H HA 0.020 4.576 4.556 0.000 0.000 0.299 267 H C 2.254 177.431 175.328 -0.251 0.000 1.081 267 H CA 1.608 57.534 56.048 -0.203 0.000 1.345 267 H CB -0.428 29.263 29.762 -0.117 0.000 1.393 267 H HN 0.421 nan 8.280 nan 0.000 0.520 268 A N 0.288 123.158 122.820 0.084 0.000 1.940 268 A HA -0.208 4.112 4.320 0.000 0.000 0.219 268 A C 2.223 179.834 177.584 0.045 0.000 1.176 268 A CA 1.880 53.983 52.037 0.110 0.000 0.631 268 A CB -0.494 18.569 19.000 0.105 0.000 0.814 268 A HN 0.363 nan 8.150 nan 0.000 0.446 269 M N -1.043 118.533 119.600 -0.041 0.000 2.334 269 M HA 0.044 4.524 4.480 0.000 0.000 0.266 269 M C 2.466 178.824 176.300 0.096 0.000 1.082 269 M CA 0.961 56.258 55.300 -0.006 0.000 1.141 269 M CB -0.210 32.191 32.600 -0.333 0.000 1.380 269 M HN 0.433 nan 8.290 nan 0.000 0.440 270 A N -0.003 122.777 122.820 -0.068 0.000 1.902 270 A HA -0.190 4.130 4.320 0.000 0.000 0.217 270 A C 1.662 179.281 177.584 0.057 0.000 1.181 270 A CA 1.673 53.655 52.037 -0.091 0.000 0.623 270 A CB -1.267 17.511 19.000 -0.371 0.000 0.818 270 A HN 0.546 nan 8.150 nan 0.000 0.443 271 H N -0.667 118.488 119.070 0.142 0.000 2.422 271 H HA -0.135 4.421 4.556 0.000 0.000 0.298 271 H C 2.301 177.710 175.328 0.135 0.000 1.098 271 H CA 1.242 57.381 56.048 0.151 0.000 1.315 271 H CB 0.151 29.995 29.762 0.136 0.000 1.382 271 H HN 0.447 nan 8.280 nan 0.000 0.523 272 Q N 0.639 120.595 119.800 0.259 0.000 2.083 272 Q HA -0.064 4.276 4.340 0.000 0.000 0.198 272 Q C 2.537 178.657 176.000 0.200 0.000 0.969 272 Q CA 0.766 56.691 55.803 0.204 0.000 0.838 272 Q CB -0.415 28.448 28.738 0.209 0.000 0.900 272 Q HN 0.513 nan 8.270 nan 0.000 0.436 273 L N 0.138 121.518 121.223 0.262 0.000 2.131 273 L HA -0.125 4.215 4.340 0.000 0.000 0.210 273 L C 2.240 179.273 176.870 0.272 0.000 1.092 273 L CA 1.237 56.270 54.840 0.320 0.000 0.759 273 L CB -0.730 41.504 42.059 0.292 0.000 0.903 273 L HN 0.298 nan 8.230 nan 0.000 0.435 274 G N -0.695 108.235 108.800 0.216 0.000 2.403 274 G HA2 -0.127 3.833 3.960 0.000 0.000 0.216 274 G HA3 -0.127 3.833 3.960 0.000 0.000 0.216 274 G C 1.573 176.553 174.900 0.133 0.000 1.154 274 G CA 0.607 45.820 45.100 0.188 0.000 0.784 274 G HN 0.470 nan 8.290 nan 0.000 0.538 275 G N 0.431 109.302 108.800 0.118 0.000 2.408 275 G HA2 -0.046 3.914 3.960 0.000 0.000 0.217 275 G HA3 -0.046 3.914 3.960 0.000 0.000 0.217 275 G C 1.684 176.575 174.900 -0.015 0.000 1.150 275 G CA 0.441 45.582 45.100 0.068 0.000 0.776 275 G HN 0.406 nan 8.290 nan 0.000 0.542 276 L N -1.670 119.480 121.223 -0.122 0.000 2.357 276 L HA 0.244 4.584 4.340 0.000 0.000 0.211 276 L C 1.462 178.004 176.870 -0.546 0.000 1.075 276 L CA 0.506 55.086 54.840 -0.434 0.000 0.830 276 L CB 0.340 41.931 42.059 -0.780 0.000 0.996 276 L HN 0.257 nan 8.230 nan 0.000 0.467 277 Y N -1.073 119.260 120.300 0.055 0.000 2.588 277 Y HA 0.085 4.635 4.550 0.000 0.000 0.247 277 Y C 0.316 176.243 175.900 0.045 0.000 1.157 277 Y CA -1.394 56.731 58.100 0.042 0.000 1.215 277 Y CB -0.171 38.315 38.460 0.043 0.000 1.245 277 Y HN 0.225 nan 8.280 nan 0.000 0.534 278 D N 0.359 120.842 120.400 0.139 0.000 2.859 278 D HA -0.301 4.339 4.640 0.000 0.000 0.215 278 D C 0.002 176.383 176.300 0.134 0.000 1.253 278 D CA 0.565 54.636 54.000 0.120 0.000 0.673 278 D CB -0.835 40.014 40.800 0.080 0.000 0.941 278 D HN 0.440 nan 8.370 nan 0.000 0.394 279 M N 0.455 120.155 119.600 0.166 0.000 2.211 279 M HA 0.284 4.764 4.480 0.000 0.000 0.356 279 M C -2.164 174.201 176.300 0.108 0.000 1.216 279 M CA -1.435 53.943 55.300 0.131 0.000 1.134 279 M CB 0.905 33.592 32.600 0.144 0.000 1.564 279 M HN -0.194 nan 8.290 nan 0.000 0.463 280 P HA -0.070 nan 4.420 nan 0.000 0.261 280 P C -0.219 177.130 177.300 0.083 0.000 1.173 280 P CA 0.534 63.683 63.100 0.081 0.000 0.760 280 P CB 0.303 32.032 31.700 0.048 0.000 0.783 281 H N 3.490 122.579 119.070 0.032 0.000 2.353 281 H HA -0.178 4.378 4.556 0.000 0.000 0.298 281 H C 2.054 177.350 175.328 -0.052 0.000 1.103 281 H CA 2.636 58.688 56.048 0.007 0.000 1.293 281 H CB -0.596 29.195 29.762 0.049 0.000 1.372 281 H HN 0.526 nan 8.280 nan 0.000 0.501 282 G N 0.043 108.799 108.800 -0.074 0.000 2.459 282 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 282 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 282 G C 1.923 176.726 174.900 -0.161 0.000 1.183 282 G CA 1.947 46.961 45.100 -0.143 0.000 0.776 282 G HN 0.568 nan 8.290 nan 0.000 0.552 283 V N -0.383 119.479 119.914 -0.087 0.000 2.427 283 V HA 0.130 4.250 4.120 0.000 0.000 0.248 283 V C 2.917 178.957 176.094 -0.089 0.000 1.051 283 V CA 1.950 64.207 62.300 -0.072 0.000 1.048 283 V CB -0.906 30.898 31.823 -0.033 0.000 0.666 283 V HN 0.450 nan 8.190 nan 0.000 0.456 284 A N 1.208 123.968 122.820 -0.100 0.000 1.873 284 A HA -0.310 4.010 4.320 0.000 0.000 0.218 284 A C 2.040 179.524 177.584 -0.167 0.000 1.193 284 A CA 2.643 54.625 52.037 -0.092 0.000 0.629 284 A CB -1.319 17.641 19.000 -0.068 0.000 0.826 284 A HN 0.728 nan 8.150 nan 0.000 0.447 285 N N -0.256 118.251 118.700 -0.320 0.000 2.166 285 N HA -0.046 4.694 4.740 0.000 0.000 0.186 285 N C 1.923 177.315 175.510 -0.197 0.000 1.019 285 N CA 1.093 53.933 53.050 -0.351 0.000 0.856 285 N CB -0.241 37.924 38.487 -0.538 0.000 0.993 285 N HN 0.527 nan 8.380 nan 0.000 0.426 286 A N 0.550 123.274 122.820 -0.160 0.000 1.855 286 A HA -0.098 4.222 4.320 0.000 0.000 0.215 286 A C 2.306 179.853 177.584 -0.061 0.000 1.191 286 A CA 1.362 53.338 52.037 -0.102 0.000 0.613 286 A CB -1.017 17.930 19.000 -0.088 0.000 0.829 286 A HN 0.222 nan 8.150 nan 0.000 0.442 287 V N -0.837 119.051 119.914 -0.045 0.000 2.626 287 V HA -0.113 4.007 4.120 0.000 0.000 0.252 287 V C 2.050 178.188 176.094 0.073 0.000 1.067 287 V CA 1.942 64.241 62.300 -0.002 0.000 1.081 287 V CB -0.384 31.429 31.823 -0.016 0.000 0.686 287 V HN 0.361 nan 8.190 nan 0.000 0.468 288 L N -0.654 120.582 121.223 0.022 0.000 2.209 288 L HA 0.135 4.475 4.340 0.000 0.000 0.207 288 L C 2.180 179.080 176.870 0.049 0.000 1.094 288 L CA 1.461 56.320 54.840 0.031 0.000 0.790 288 L CB -0.868 41.150 42.059 -0.069 0.000 0.932 288 L HN 0.302 nan 8.230 nan 0.000 0.447 289 L N 1.007 122.227 121.223 -0.004 0.000 1.978 289 L HA -0.212 4.128 4.340 0.000 0.000 0.218 289 L C -0.297 176.571 176.870 -0.003 0.000 1.075 289 L CA 2.164 56.998 54.840 -0.009 0.000 0.767 289 L CB -1.361 40.679 42.059 -0.031 0.000 0.890 289 L HN 0.237 nan 8.230 nan 0.000 0.434 290 P HA -0.140 nan 4.420 nan 0.000 0.221 290 P C 0.856 178.032 177.300 -0.208 0.000 1.150 290 P CA 1.605 64.611 63.100 -0.156 0.000 0.800 290 P CB -0.204 31.336 31.700 -0.266 0.000 0.787 291 H N -0.710 118.344 119.070 -0.026 0.000 2.363 291 H HA -0.023 4.533 4.556 0.000 0.000 0.301 291 H C 2.030 177.352 175.328 -0.009 0.000 1.074 291 H CA 0.997 57.026 56.048 -0.032 0.000 1.354 291 H CB -0.772 28.953 29.762 -0.063 0.000 1.397 291 H HN -0.131 nan 8.280 nan 0.000 0.516 292 V N 0.801 120.777 119.914 0.104 0.000 2.427 292 V HA -0.216 3.904 4.120 0.000 0.000 0.248 292 V C 2.562 178.757 176.094 0.169 0.000 1.051 292 V CA 1.445 63.821 62.300 0.127 0.000 1.048 292 V CB -0.924 30.955 31.823 0.094 0.000 0.666 292 V HN 0.559 nan 8.190 nan 0.000 0.456 293 A N 0.625 123.513 122.820 0.113 0.000 1.865 293 A HA -0.292 4.028 4.320 0.000 0.000 0.217 293 A C 2.395 179.908 177.584 -0.118 0.000 1.191 293 A CA 2.304 54.414 52.037 0.121 0.000 0.623 293 A CB -0.613 18.489 19.000 0.170 0.000 0.826 293 A HN 0.510 nan 8.150 nan 0.000 0.444 294 R N -1.896 118.542 120.500 -0.103 0.000 2.083 294 R HA -0.234 4.106 4.340 0.000 0.000 0.237 294 R C 2.095 178.336 176.300 -0.098 0.000 1.137 294 R CA 2.189 58.196 56.100 -0.154 0.000 0.951 294 R CB -0.651 29.603 30.300 -0.077 0.000 0.851 294 R HN 0.607 nan 8.270 nan 0.000 0.434 295 Y N 1.292 121.533 120.300 -0.098 0.000 2.165 295 Y HA -0.186 4.364 4.550 0.000 0.000 0.286 295 Y C 1.593 177.443 175.900 -0.084 0.000 1.155 295 Y CA 1.988 60.052 58.100 -0.061 0.000 1.164 295 Y CB -0.245 38.214 38.460 -0.002 0.000 0.978 295 Y HN 0.182 nan 8.280 nan 0.000 0.513 296 N N 0.544 119.189 118.700 -0.091 0.000 2.457 296 N HA -0.119 4.621 4.740 0.000 0.000 0.180 296 N C 1.935 177.330 175.510 -0.192 0.000 1.050 296 N CA 0.850 53.817 53.050 -0.138 0.000 0.906 296 N CB -0.442 38.119 38.487 0.123 0.000 0.968 296 N HN 0.503 nan 8.380 nan 0.000 0.445 297 L N 1.350 122.293 121.223 -0.467 0.000 2.051 297 L HA -0.181 4.159 4.340 0.000 0.000 0.214 297 L C 1.942 178.660 176.870 -0.253 0.000 1.076 297 L CA 1.318 55.751 54.840 -0.679 0.000 0.758 297 L CB -0.297 41.346 42.059 -0.694 0.000 0.890 297 L HN 0.187 nan 8.230 nan 0.000 0.433 298 I N -3.079 117.363 120.570 -0.213 0.000 2.756 298 I HA -0.110 4.060 4.170 0.000 0.000 0.262 298 I C 2.347 178.406 176.117 -0.096 0.000 1.225 298 I CA 1.167 62.384 61.300 -0.138 0.000 1.472 298 I CB -0.692 37.222 38.000 -0.144 0.000 1.094 298 I HN 0.154 nan 8.210 nan 0.000 0.454 299 A N 1.253 124.019 122.820 -0.090 0.000 1.898 299 A HA -0.087 4.233 4.320 0.000 0.000 0.216 299 A C 1.362 178.938 177.584 -0.013 0.000 1.181 299 A CA 1.530 53.531 52.037 -0.061 0.000 0.620 299 A CB -0.344 18.612 19.000 -0.073 0.000 0.819 299 A HN 0.562 nan 8.150 nan 0.000 0.442 300 N N -1.668 117.074 118.700 0.070 0.000 2.732 300 N HA 0.241 4.981 4.740 0.000 0.000 0.235 300 N C -2.673 172.952 175.510 0.192 0.000 1.466 300 N CA -1.272 51.820 53.050 0.070 0.000 0.751 300 N CB 0.977 39.451 38.487 -0.022 0.000 1.317 300 N HN -0.123 nan 8.380 nan 0.000 0.525 301 P HA -0.112 nan 4.420 nan 0.000 0.216 301 P C 0.729 178.116 177.300 0.145 0.000 1.150 301 P CA 1.381 64.558 63.100 0.128 0.000 0.843 301 P CB 0.631 32.351 31.700 0.034 0.000 0.787 302 E N -0.295 119.950 120.200 0.074 0.000 2.077 302 E HA -0.141 4.209 4.350 0.000 0.000 0.193 302 E C 1.863 178.490 176.600 0.045 0.000 0.989 302 E CA 1.109 57.537 56.400 0.046 0.000 0.800 302 E CB -0.519 29.186 29.700 0.010 0.000 0.746 302 E HN 0.262 nan 8.360 nan 0.000 0.452 303 K N -0.410 119.979 120.400 -0.017 0.000 2.288 303 K HA -0.043 4.277 4.320 0.000 0.000 0.201 303 K C 1.601 178.160 176.600 -0.067 0.000 1.048 303 K CA 0.656 56.883 56.287 -0.101 0.000 0.956 303 K CB -0.055 32.169 32.500 -0.461 0.000 0.746 303 K HN 0.133 nan 8.250 nan 0.000 0.461 304 F N 0.896 120.868 119.950 0.036 0.000 2.206 304 F HA -0.091 4.436 4.527 0.000 0.000 0.298 304 F C 2.456 178.281 175.800 0.041 0.000 1.090 304 F CA 0.859 58.885 58.000 0.043 0.000 1.323 304 F CB -0.305 38.699 39.000 0.005 0.000 1.028 304 F HN -0.005 nan 8.300 nan 0.000 0.492 305 A N 0.253 123.185 122.820 0.186 0.000 1.883 305 A HA -0.219 4.101 4.320 0.000 0.000 0.217 305 A C 1.956 179.587 177.584 0.079 0.000 1.186 305 A CA 2.156 54.258 52.037 0.107 0.000 0.624 305 A CB -0.862 18.184 19.000 0.076 0.000 0.822 305 A HN 0.278 nan 8.150 nan 0.000 0.444 306 D N 0.120 120.573 120.400 0.087 0.000 2.104 306 D HA -0.162 4.478 4.640 0.000 0.000 0.194 306 D C 1.824 178.138 176.300 0.022 0.000 0.994 306 D CA 1.402 55.445 54.000 0.072 0.000 0.830 306 D CB -0.456 40.445 40.800 0.168 0.000 0.959 306 D HN 0.548 nan 8.370 nan 0.000 0.452 307 I N 1.215 121.808 120.570 0.039 0.000 2.226 307 I HA -0.271 3.899 4.170 0.000 0.000 0.245 307 I C 2.522 178.642 176.117 0.006 0.000 1.100 307 I CA 1.028 62.321 61.300 -0.013 0.000 1.374 307 I CB -0.230 37.764 38.000 -0.010 0.000 1.057 307 I HN -0.070 nan 8.210 nan 0.000 0.413 308 A N 0.304 123.151 122.820 0.045 0.000 1.873 308 A HA -0.306 4.014 4.320 0.000 0.000 0.218 308 A C 2.288 179.875 177.584 0.005 0.000 1.193 308 A CA 2.172 54.228 52.037 0.032 0.000 0.629 308 A CB -0.775 18.252 19.000 0.045 0.000 0.826 308 A HN 0.461 nan 8.150 nan 0.000 0.447 309 E N -0.940 119.261 120.200 0.001 0.000 2.058 309 E HA -0.200 4.150 4.350 0.000 0.000 0.194 309 E C 1.823 178.403 176.600 -0.034 0.000 0.997 309 E CA 1.207 57.599 56.400 -0.013 0.000 0.801 309 E CB -0.165 29.529 29.700 -0.010 0.000 0.746 309 E HN 0.373 nan 8.360 nan 0.000 0.450 310 L N 0.129 121.321 121.223 -0.053 0.000 2.187 310 L HA -0.133 4.207 4.340 0.000 0.000 0.213 310 L C 1.994 178.823 176.870 -0.068 0.000 1.100 310 L CA 1.590 56.381 54.840 -0.081 0.000 0.765 310 L CB -0.383 41.596 42.059 -0.132 0.000 0.904 310 L HN 0.296 nan 8.230 nan 0.000 0.437 311 M N -1.689 117.882 119.600 -0.048 0.000 2.505 311 M HA 0.227 4.707 4.480 0.000 0.000 0.230 311 M C 1.190 177.470 176.300 -0.032 0.000 1.153 311 M CA 0.561 55.838 55.300 -0.040 0.000 0.997 311 M CB 0.050 32.634 32.600 -0.026 0.000 1.606 311 M HN 0.352 nan 8.290 nan 0.000 0.481 312 G N 0.735 109.516 108.800 -0.033 0.000 2.136 312 G HA2 -0.176 3.784 3.960 0.000 0.000 0.242 312 G HA3 -0.176 3.784 3.960 0.000 0.000 0.242 312 G C -0.186 174.703 174.900 -0.018 0.000 0.989 312 G CA -0.207 44.877 45.100 -0.028 0.000 0.682 312 G HN 0.428 nan 8.290 nan 0.000 0.522 313 E N 0.193 120.386 120.200 -0.013 0.000 2.373 313 E HA 0.226 4.576 4.350 0.000 0.000 0.263 313 E C 0.303 176.900 176.600 -0.006 0.000 1.073 313 E CA -0.634 55.762 56.400 -0.007 0.000 0.894 313 E CB 0.601 30.302 29.700 0.000 0.000 1.008 313 E HN 0.260 nan 8.360 nan 0.000 0.420 314 N N 2.288 120.986 118.700 -0.004 0.000 2.414 314 N HA 0.073 4.813 4.740 0.000 0.000 0.256 314 N C -0.157 175.353 175.510 0.000 0.000 1.029 314 N CA -0.181 52.867 53.050 -0.003 0.000 0.948 314 N CB 0.379 38.864 38.487 -0.004 0.000 1.102 314 N HN 0.249 nan 8.380 nan 0.000 0.496 315 I N 2.623 123.194 120.570 0.002 0.000 4.154 315 I HA 0.037 4.207 4.170 0.000 0.000 0.334 315 I C 1.665 177.784 176.117 0.004 0.000 1.371 315 I CA 0.197 61.500 61.300 0.005 0.000 1.110 315 I CB -0.967 37.038 38.000 0.009 0.000 1.085 315 I HN 0.444 nan 8.210 nan 0.000 0.398 316 T N 1.242 115.797 114.554 0.001 0.000 2.607 316 T HA -0.172 4.178 4.350 0.000 0.000 0.267 316 T C 1.845 176.545 174.700 0.001 0.000 1.049 316 T CA 2.089 64.189 62.100 0.000 0.000 1.162 316 T CB -0.424 68.443 68.868 -0.001 0.000 0.863 316 T HN 0.484 nan 8.240 nan 0.000 0.424 317 G N 0.680 109.480 108.800 0.001 0.000 2.744 317 G HA2 0.232 4.192 3.960 0.000 0.000 0.211 317 G HA3 0.232 4.192 3.960 0.000 0.000 0.211 317 G C 0.399 175.300 174.900 0.001 0.000 1.143 317 G CA 0.011 45.111 45.100 0.000 0.000 0.788 317 G HN 0.390 nan 8.290 nan 0.000 0.534 318 L N 1.802 123.026 121.223 0.003 0.000 2.334 318 L HA 0.349 4.689 4.340 0.000 0.000 0.277 318 L C 0.956 177.828 176.870 0.004 0.000 1.075 318 L CA -0.804 54.038 54.840 0.003 0.000 0.804 318 L CB 1.533 43.595 42.059 0.005 0.000 1.174 318 L HN 0.119 nan 8.230 nan 0.000 0.438 319 S N 0.300 116.001 115.700 0.003 0.000 2.576 319 S HA 0.026 4.496 4.470 0.000 0.000 0.272 319 S C 1.144 175.748 174.600 0.007 0.000 1.352 319 S CA -0.284 57.918 58.200 0.003 0.000 1.021 319 S CB 0.957 64.157 63.200 -0.001 0.000 0.887 319 S HN 0.685 nan 8.310 nan 0.000 0.542 320 T N 2.141 116.700 114.554 0.009 0.000 2.665 320 T HA -0.144 4.206 4.350 0.000 0.000 0.268 320 T C 1.696 176.406 174.700 0.017 0.000 1.035 320 T CA 1.944 64.054 62.100 0.017 0.000 1.151 320 T CB -0.668 68.209 68.868 0.016 0.000 0.862 320 T HN 0.545 nan 8.240 nan 0.000 0.438 321 L N 0.685 121.910 121.223 0.003 0.000 2.046 321 L HA -0.105 4.235 4.340 0.000 0.000 0.208 321 L C 2.487 179.352 176.870 -0.009 0.000 1.077 321 L CA 1.186 56.021 54.840 -0.009 0.000 0.747 321 L CB -0.559 41.489 42.059 -0.019 0.000 0.896 321 L HN 0.140 nan 8.230 nan 0.000 0.432 322 D N 0.082 120.479 120.400 -0.004 0.000 2.178 322 D HA -0.105 4.535 4.640 0.000 0.000 0.202 322 D C 2.233 178.536 176.300 0.005 0.000 0.974 322 D CA 1.334 55.332 54.000 -0.004 0.000 0.841 322 D CB 0.005 40.803 40.800 -0.003 0.000 0.953 322 D HN 0.287 nan 8.370 nan 0.000 0.478 323 A N 0.978 123.807 122.820 0.016 0.000 1.898 323 A HA -0.001 4.319 4.320 0.000 0.000 0.216 323 A C 2.299 179.913 177.584 0.050 0.000 1.181 323 A CA 1.953 54.007 52.037 0.029 0.000 0.620 323 A CB -0.687 18.333 19.000 0.033 0.000 0.819 323 A HN 0.216 nan 8.150 nan 0.000 0.442 324 A N -0.450 122.403 122.820 0.056 0.000 1.883 324 A HA -0.201 4.119 4.320 0.000 0.000 0.217 324 A C 1.951 179.546 177.584 0.018 0.000 1.186 324 A CA 1.852 53.938 52.037 0.081 0.000 0.624 324 A CB -0.548 18.475 19.000 0.038 0.000 0.822 324 A HN 0.418 nan 8.150 nan 0.000 0.444 325 E N 0.129 120.317 120.200 -0.020 0.000 2.147 325 E HA -0.212 4.138 4.350 0.000 0.000 0.199 325 E C 1.909 178.502 176.600 -0.011 0.000 1.005 325 E CA 1.430 57.810 56.400 -0.033 0.000 0.810 325 E CB -0.254 29.429 29.700 -0.028 0.000 0.736 325 E HN 0.647 nan 8.360 nan 0.000 0.460 326 K N -0.319 120.088 120.400 0.010 0.000 2.288 326 K HA 0.005 4.325 4.320 0.000 0.000 0.201 326 K C 2.032 178.649 176.600 0.028 0.000 1.048 326 K CA 0.676 56.971 56.287 0.013 0.000 0.956 326 K CB 0.025 32.533 32.500 0.014 0.000 0.746 326 K HN 0.036 nan 8.250 nan 0.000 0.461 327 A N 1.858 124.717 122.820 0.065 0.000 1.877 327 A HA -0.167 4.153 4.320 0.000 0.000 0.216 327 A C 1.992 179.619 177.584 0.071 0.000 1.186 327 A CA 1.224 53.323 52.037 0.104 0.000 0.620 327 A CB -0.389 18.758 19.000 0.244 0.000 0.822 327 A HN 0.078 nan 8.150 nan 0.000 0.443 328 I N 0.240 120.830 120.570 0.033 0.000 2.163 328 I HA -0.253 3.917 4.170 0.000 0.000 0.243 328 I C 2.943 179.039 176.117 -0.036 0.000 1.085 328 I CA 1.513 62.800 61.300 -0.021 0.000 1.347 328 I CB -1.852 36.098 38.000 -0.082 0.000 1.044 328 I HN 0.353 nan 8.210 nan 0.000 0.408 329 A N 0.986 123.788 122.820 -0.029 0.000 1.940 329 A HA -0.128 4.192 4.320 0.000 0.000 0.219 329 A C 2.555 180.126 177.584 -0.023 0.000 1.176 329 A CA 2.202 54.221 52.037 -0.029 0.000 0.631 329 A CB -0.798 18.190 19.000 -0.020 0.000 0.814 329 A HN 0.445 nan 8.150 nan 0.000 0.446 330 A N -0.352 122.462 122.820 -0.009 0.000 1.969 330 A HA 0.011 4.331 4.320 0.000 0.000 0.218 330 A C 2.092 179.667 177.584 -0.015 0.000 1.169 330 A CA 1.350 53.381 52.037 -0.009 0.000 0.635 330 A CB -0.508 18.491 19.000 -0.000 0.000 0.810 330 A HN 0.501 nan 8.150 nan 0.000 0.445 331 I N -0.591 119.971 120.570 -0.013 0.000 2.252 331 I HA -0.187 3.983 4.170 0.000 0.000 0.245 331 I C 2.835 178.927 176.117 -0.042 0.000 1.102 331 I CA 1.786 63.073 61.300 -0.021 0.000 1.385 331 I CB -0.355 37.640 38.000 -0.008 0.000 1.064 331 I HN 0.477 nan 8.210 nan 0.000 0.414 332 T N 0.010 114.530 114.554 -0.058 0.000 2.904 332 T HA -0.156 4.194 4.350 0.000 0.000 0.267 332 T C 2.128 176.798 174.700 -0.050 0.000 1.059 332 T CA 0.927 62.984 62.100 -0.071 0.000 1.137 332 T CB -0.168 68.636 68.868 -0.106 0.000 0.879 332 T HN 0.193 nan 8.240 nan 0.000 0.467 333 R N -0.164 120.314 120.500 -0.037 0.000 2.081 333 R HA -0.026 4.314 4.340 0.000 0.000 0.235 333 R C 2.418 178.703 176.300 -0.025 0.000 1.131 333 R CA 1.554 57.638 56.100 -0.027 0.000 0.960 333 R CB -0.602 29.685 30.300 -0.021 0.000 0.856 333 R HN 0.466 nan 8.270 nan 0.000 0.436 334 L N 0.433 121.640 121.223 -0.027 0.000 2.056 334 L HA -0.092 4.248 4.340 0.000 0.000 0.207 334 L C 2.292 179.145 176.870 -0.029 0.000 1.078 334 L CA 1.991 56.816 54.840 -0.025 0.000 0.749 334 L CB -0.840 41.204 42.059 -0.025 0.000 0.901 334 L HN 0.027 nan 8.230 nan 0.000 0.433 335 S N -0.909 114.769 115.700 -0.036 0.000 2.370 335 S HA -0.230 4.240 4.470 0.000 0.000 0.226 335 S C 1.999 176.577 174.600 -0.037 0.000 1.033 335 S CA 1.909 60.084 58.200 -0.041 0.000 1.011 335 S CB -0.230 62.938 63.200 -0.053 0.000 0.852 335 S HN 0.535 nan 8.310 nan 0.000 0.457 336 M N 0.655 120.234 119.600 -0.035 0.000 2.099 336 M HA -0.073 4.407 4.480 0.000 0.000 0.262 336 M C 1.779 178.067 176.300 -0.019 0.000 1.067 336 M CA 1.422 56.705 55.300 -0.028 0.000 1.124 336 M CB -0.703 31.882 32.600 -0.024 0.000 1.353 336 M HN 0.199 nan 8.290 nan 0.000 0.410 337 D N 1.036 121.425 120.400 -0.018 0.000 2.182 337 D HA -0.123 4.517 4.640 0.000 0.000 0.201 337 D C 1.631 177.924 176.300 -0.012 0.000 0.986 337 D CA 1.211 55.203 54.000 -0.013 0.000 0.847 337 D CB -0.259 40.533 40.800 -0.013 0.000 0.942 337 D HN 0.570 nan 8.370 nan 0.000 0.467 338 I N -4.314 116.247 120.570 -0.015 0.000 3.928 338 I HA 0.359 4.529 4.170 0.000 0.000 0.335 338 I C 1.084 177.192 176.117 -0.014 0.000 1.325 338 I CA 0.288 61.580 61.300 -0.013 0.000 1.107 338 I CB 0.096 38.088 38.000 -0.015 0.000 1.014 338 I HN -0.021 nan 8.210 nan 0.000 0.400 339 G N 2.271 111.062 108.800 -0.015 0.000 2.160 339 G HA2 -0.211 3.749 3.960 0.000 0.000 0.251 339 G HA3 -0.211 3.749 3.960 0.000 0.000 0.251 339 G C 0.149 175.037 174.900 -0.018 0.000 1.008 339 G CA -0.056 45.036 45.100 -0.014 0.000 0.724 339 G HN 0.382 nan 8.290 nan 0.000 0.514 340 I N 1.896 122.451 120.570 -0.026 0.000 2.710 340 I HA 0.138 4.308 4.170 0.000 0.000 0.286 340 I C -1.171 174.924 176.117 -0.036 0.000 1.181 340 I CA -2.001 59.279 61.300 -0.033 0.000 1.430 340 I CB 0.016 37.991 38.000 -0.042 0.000 1.367 340 I HN 0.030 nan 8.210 nan 0.000 0.577 341 P HA 0.105 nan 4.420 nan 0.000 0.276 341 P C -0.188 177.069 177.300 -0.072 0.000 1.230 341 P CA -0.315 62.763 63.100 -0.036 0.000 0.776 341 P CB 0.832 32.515 31.700 -0.028 0.000 0.888 342 Q N 0.947 120.675 119.800 -0.119 0.000 2.392 342 Q HA 0.036 4.376 4.340 0.000 0.000 0.203 342 Q C -0.118 175.561 176.000 -0.534 0.000 0.917 342 Q CA 0.825 56.447 55.803 -0.301 0.000 0.939 342 Q CB 0.003 28.519 28.738 -0.370 0.000 1.063 342 Q HN 0.687 nan 8.270 nan 0.000 0.516 343 H N -0.611 118.431 119.070 -0.046 0.000 2.840 343 H HA 0.244 4.800 4.556 0.000 0.000 0.340 343 H C 0.758 175.987 175.328 -0.165 0.000 1.004 343 H CA -0.367 55.617 56.048 -0.107 0.000 1.288 343 H CB 1.478 31.151 29.762 -0.147 0.000 1.607 343 H HN -0.146 nan 8.280 nan 0.000 0.522 344 L N 1.408 122.597 121.223 -0.057 0.000 2.189 344 L HA -0.199 4.141 4.340 0.000 0.000 0.214 344 L C 2.670 179.362 176.870 -0.297 0.000 1.097 344 L CA 1.239 56.024 54.840 -0.092 0.000 0.764 344 L CB -0.200 41.919 42.059 0.100 0.000 0.900 344 L HN 0.608 nan 8.230 nan 0.000 0.436 345 R N 0.437 120.548 120.500 -0.649 0.000 2.117 345 R HA -0.198 4.142 4.340 0.000 0.000 0.243 345 R C 1.419 177.498 176.300 -0.369 0.000 1.143 345 R CA 1.946 57.527 56.100 -0.865 0.000 0.968 345 R CB -0.091 29.603 30.300 -1.011 0.000 0.863 345 R HN 0.393 nan 8.270 nan 0.000 0.444 346 D N -0.232 120.031 120.400 -0.229 0.000 2.349 346 D HA -0.033 4.607 4.640 0.000 0.000 0.215 346 D C 0.665 176.898 176.300 -0.112 0.000 1.016 346 D CA 0.317 54.236 54.000 -0.134 0.000 0.870 346 D CB 0.380 41.135 40.800 -0.075 0.000 0.917 346 D HN 0.187 nan 8.370 nan 0.000 0.524 347 L N -0.047 121.094 121.223 -0.137 0.000 2.685 347 L HA 0.263 4.603 4.340 0.000 0.000 0.233 347 L C 1.561 178.319 176.870 -0.188 0.000 1.173 347 L CA 0.184 54.949 54.840 -0.125 0.000 0.961 347 L CB -0.739 41.257 42.059 -0.105 0.000 1.217 347 L HN 0.062 nan 8.230 nan 0.000 0.478 348 G N -0.273 108.411 108.800 -0.193 0.000 2.153 348 G HA2 -0.262 3.698 3.960 0.000 0.000 0.252 348 G HA3 -0.262 3.698 3.960 0.000 0.000 0.252 348 G C 0.427 175.100 174.900 -0.378 0.000 0.994 348 G CA 0.339 45.322 45.100 -0.196 0.000 0.698 348 G HN 0.182 nan 8.290 nan 0.000 0.521 349 V N 0.115 119.754 119.914 -0.458 0.000 2.715 349 V HA 0.396 4.516 4.120 0.000 0.000 0.299 349 V C 0.743 176.833 176.094 -0.007 0.000 1.054 349 V CA 0.325 62.308 62.300 -0.528 0.000 1.077 349 V CB 1.378 33.084 31.823 -0.193 0.000 0.972 349 V HN 0.364 nan 8.190 nan 0.000 0.484 350 K N 3.152 123.564 120.400 0.020 0.000 2.244 350 K HA 0.376 4.696 4.320 0.000 0.000 0.260 350 K C 0.745 177.066 176.600 -0.465 0.000 0.951 350 K CA -0.572 55.688 56.287 -0.045 0.000 0.826 350 K CB 2.069 34.567 32.500 -0.003 0.000 1.108 350 K HN 0.598 nan 8.250 nan 0.000 0.433 351 E N 0.545 120.253 120.200 -0.819 0.000 2.160 351 E HA -0.177 4.173 4.350 0.000 0.000 0.195 351 E C 1.308 177.290 176.600 -1.031 0.000 0.991 351 E CA 1.873 57.335 56.400 -1.564 0.000 0.810 351 E CB 0.039 29.064 29.700 -1.125 0.000 0.742 351 E HN 0.723 nan 8.360 nan 0.000 0.466 352 T N -0.571 113.677 114.554 -0.510 0.000 2.977 352 T HA -0.118 4.232 4.350 0.000 0.000 0.271 352 T C 1.087 175.671 174.700 -0.193 0.000 1.105 352 T CA 1.058 62.992 62.100 -0.275 0.000 1.116 352 T CB -0.066 68.700 68.868 -0.171 0.000 0.878 352 T HN -0.048 nan 8.240 nan 0.000 0.509 353 D N 0.131 120.399 120.400 -0.219 0.000 2.349 353 D HA 0.187 4.827 4.640 0.000 0.000 0.215 353 D C 1.256 177.605 176.300 0.082 0.000 1.016 353 D CA -0.114 53.863 54.000 -0.039 0.000 0.870 353 D CB -0.271 40.556 40.800 0.045 0.000 0.917 353 D HN 0.285 nan 8.370 nan 0.000 0.524 354 F N 1.071 120.952 119.950 -0.114 0.000 2.095 354 F HA -0.061 4.466 4.527 0.000 0.000 0.298 354 F C -0.405 175.380 175.800 -0.026 0.000 1.104 354 F CA 0.453 58.359 58.000 -0.157 0.000 1.232 354 F CB -2.156 36.789 39.000 -0.092 0.000 0.987 354 F HN 0.098 nan 8.300 nan 0.000 0.475 355 P HA -0.208 nan 4.420 nan 0.000 0.216 355 P C 1.706 179.089 177.300 0.139 0.000 1.153 355 P CA 1.453 64.642 63.100 0.149 0.000 0.848 355 P CB -0.367 31.399 31.700 0.110 0.000 0.787 356 Y N -0.110 120.209 120.300 0.032 0.000 2.145 356 Y HA -0.176 4.374 4.550 0.000 0.000 0.286 356 Y C 2.307 178.226 175.900 0.031 0.000 1.145 356 Y CA 1.742 59.852 58.100 0.017 0.000 1.148 356 Y CB -0.888 37.566 38.460 -0.011 0.000 0.981 356 Y HN -0.218 nan 8.280 nan 0.000 0.507 357 M N -0.238 119.389 119.600 0.045 0.000 2.159 357 M HA -0.213 4.267 4.480 0.000 0.000 0.263 357 M C 2.444 178.795 176.300 0.085 0.000 1.063 357 M CA 1.608 56.901 55.300 -0.011 0.000 1.110 357 M CB -0.472 32.065 32.600 -0.104 0.000 1.374 357 M HN 0.487 nan 8.290 nan 0.000 0.411 358 A N -0.051 122.852 122.820 0.138 0.000 1.877 358 A HA -0.217 4.103 4.320 0.000 0.000 0.216 358 A C 2.037 179.610 177.584 -0.018 0.000 1.186 358 A CA 1.882 53.982 52.037 0.104 0.000 0.620 358 A CB -0.790 18.268 19.000 0.097 0.000 0.822 358 A HN 0.541 nan 8.150 nan 0.000 0.443 359 E N -0.851 119.316 120.200 -0.054 0.000 2.038 359 E HA -0.209 4.141 4.350 0.000 0.000 0.195 359 E C 2.022 178.550 176.600 -0.121 0.000 1.000 359 E CA 1.553 57.902 56.400 -0.085 0.000 0.803 359 E CB -0.197 29.446 29.700 -0.095 0.000 0.750 359 E HN 0.456 nan 8.360 nan 0.000 0.448 360 M N 0.337 119.807 119.600 -0.217 0.000 2.117 360 M HA -0.112 4.368 4.480 0.000 0.000 0.262 360 M C 2.439 178.703 176.300 -0.060 0.000 1.065 360 M CA 1.383 56.577 55.300 -0.178 0.000 1.114 360 M CB -1.275 31.151 32.600 -0.290 0.000 1.361 360 M HN 0.171 nan 8.290 nan 0.000 0.408 361 A N 0.116 122.912 122.820 -0.039 0.000 1.908 361 A HA -0.151 4.169 4.320 0.000 0.000 0.218 361 A C 2.227 179.770 177.584 -0.069 0.000 1.181 361 A CA 1.199 53.220 52.037 -0.028 0.000 0.627 361 A CB -0.949 18.016 19.000 -0.057 0.000 0.818 361 A HN 0.458 nan 8.150 nan 0.000 0.445 362 L N -1.132 120.037 121.223 -0.090 0.000 2.362 362 L HA -0.084 4.256 4.340 0.000 0.000 0.219 362 L C 1.650 178.538 176.870 0.029 0.000 1.134 362 L CA 1.596 56.405 54.840 -0.052 0.000 0.807 362 L CB -0.331 41.704 42.059 -0.041 0.000 0.927 362 L HN 0.454 nan 8.230 nan 0.000 0.447 363 K N -1.075 119.337 120.400 0.020 0.000 2.353 363 K HA 0.032 4.352 4.320 0.000 0.000 0.195 363 K C 0.495 177.133 176.600 0.063 0.000 1.031 363 K CA -0.355 55.954 56.287 0.036 0.000 1.079 363 K CB 0.450 32.956 32.500 0.010 0.000 0.857 363 K HN 0.224 nan 8.250 nan 0.000 0.535 364 D N 0.214 120.664 120.400 0.084 0.000 2.423 364 D HA -0.045 4.595 4.640 0.000 0.000 0.238 364 D C 0.997 177.388 176.300 0.152 0.000 1.142 364 D CA 0.249 54.325 54.000 0.127 0.000 0.884 364 D CB 1.421 42.331 40.800 0.183 0.000 1.199 364 D HN 0.224 nan 8.370 nan 0.000 0.438 365 G N 3.503 112.388 108.800 0.141 0.000 2.462 365 G HA2 -0.291 3.669 3.960 0.000 0.000 0.220 365 G HA3 -0.291 3.669 3.960 0.000 0.000 0.220 365 G C 1.348 176.363 174.900 0.191 0.000 1.121 365 G CA 0.576 45.764 45.100 0.147 0.000 0.758 365 G HN 0.632 nan 8.290 nan 0.000 0.559 366 N N 0.614 119.439 118.700 0.209 0.000 2.459 366 N HA 0.135 4.875 4.740 0.000 0.000 0.181 366 N C 2.354 178.015 175.510 0.251 0.000 1.046 366 N CA 0.606 53.782 53.050 0.210 0.000 0.904 366 N CB -0.060 38.560 38.487 0.222 0.000 0.964 366 N HN 0.341 nan 8.380 nan 0.000 0.444 367 A N 0.507 123.502 122.820 0.292 0.000 1.972 367 A HA -0.133 4.187 4.320 0.000 0.000 0.219 367 A C 1.796 179.614 177.584 0.390 0.000 1.169 367 A CA 0.870 53.149 52.037 0.403 0.000 0.635 367 A CB -0.714 18.482 19.000 0.327 0.000 0.810 367 A HN 0.371 nan 8.150 nan 0.000 0.446 368 F N 1.822 121.871 119.950 0.166 0.000 2.365 368 F HA -0.081 4.446 4.527 0.000 0.000 0.300 368 F C 2.282 178.133 175.800 0.084 0.000 1.090 368 F CA 1.405 59.477 58.000 0.119 0.000 1.408 368 F CB -0.086 38.971 39.000 0.096 0.000 1.060 368 F HN 0.275 nan 8.300 nan 0.000 0.534 369 S N -1.351 114.335 115.700 -0.024 0.000 2.575 369 S HA 0.019 4.489 4.470 0.000 0.000 0.215 369 S C 0.763 175.285 174.600 -0.131 0.000 0.966 369 S CA -0.498 57.623 58.200 -0.131 0.000 0.911 369 S CB -0.872 62.328 63.200 -0.001 0.000 0.780 369 S HN 0.387 nan 8.310 nan 0.000 0.514 370 N N 3.347 121.970 118.700 -0.127 0.000 2.483 370 N HA 0.076 4.816 4.740 0.000 0.000 0.264 370 N C -1.552 173.801 175.510 -0.261 0.000 1.197 370 N CA -1.019 51.892 53.050 -0.231 0.000 0.927 370 N CB 1.262 39.427 38.487 -0.537 0.000 1.065 370 N HN 0.099 nan 8.380 nan 0.000 0.461 371 P HA -0.093 nan 4.420 nan 0.000 0.223 371 P C 0.135 177.323 177.300 -0.187 0.000 1.151 371 P CA 1.036 64.034 63.100 -0.170 0.000 0.787 371 P CB 0.352 31.983 31.700 -0.116 0.000 0.788 372 R N 0.801 121.150 120.500 -0.252 0.000 2.338 372 R HA 0.322 4.662 4.340 0.000 0.000 0.317 372 R C -0.238 175.936 176.300 -0.210 0.000 0.968 372 R CA -0.736 55.215 56.100 -0.249 0.000 0.849 372 R CB 0.786 30.853 30.300 -0.389 0.000 1.128 372 R HN -0.263 nan 8.270 nan 0.000 0.448 373 K N 3.165 123.521 120.400 -0.075 0.000 2.284 373 K HA 0.316 4.636 4.320 0.000 0.000 0.287 373 K C -0.415 176.293 176.600 0.180 0.000 1.081 373 K CA -0.270 56.052 56.287 0.058 0.000 0.910 373 K CB 1.162 33.700 32.500 0.064 0.000 1.088 373 K HN 0.757 nan 8.250 nan 0.000 0.478 374 G N 2.741 111.775 108.800 0.389 0.000 2.828 374 G HA2 0.359 4.319 3.960 0.000 0.000 0.244 374 G HA3 0.359 4.319 3.960 0.000 0.000 0.244 374 G C -0.980 174.079 174.900 0.264 0.000 1.365 374 G CA -0.853 44.504 45.100 0.428 0.000 1.041 374 G HN 0.867 nan 8.290 nan 0.000 0.560 375 N N -2.376 116.429 118.700 0.175 0.000 3.204 375 N HA 0.192 4.932 4.740 0.000 0.000 0.285 375 N C 0.233 175.757 175.510 0.023 0.000 1.536 375 N CA -0.616 52.488 53.050 0.090 0.000 0.832 375 N CB 1.928 40.466 38.487 0.084 0.000 1.645 375 N HN 0.369 nan 8.380 nan 0.000 0.586 376 E N 0.099 120.308 120.200 0.015 0.000 2.110 376 E HA -0.215 4.135 4.350 0.000 0.000 0.193 376 E C 1.405 178.009 176.600 0.007 0.000 0.988 376 E CA 1.841 58.241 56.400 -0.001 0.000 0.804 376 E CB -0.037 29.672 29.700 0.015 0.000 0.745 376 E HN 0.464 nan 8.360 nan 0.000 0.458 377 Q N 0.615 120.429 119.800 0.022 0.000 2.084 377 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 377 Q C 1.848 177.849 176.000 0.001 0.000 0.978 377 Q CA 1.364 57.182 55.803 0.026 0.000 0.844 377 Q CB 0.004 28.765 28.738 0.037 0.000 0.898 377 Q HN 0.285 nan 8.270 nan 0.000 0.426 378 E N 0.020 120.219 120.200 -0.002 0.000 2.106 378 E HA -0.120 4.230 4.350 0.000 0.000 0.192 378 E C 1.857 178.323 176.600 -0.223 0.000 0.984 378 E CA 0.823 57.197 56.400 -0.043 0.000 0.806 378 E CB -0.046 29.706 29.700 0.087 0.000 0.750 378 E HN 0.354 nan 8.360 nan 0.000 0.458 379 I N 0.939 121.370 120.570 -0.232 0.000 2.353 379 I HA -0.200 3.970 4.170 0.000 0.000 0.248 379 I C 2.485 178.460 176.117 -0.236 0.000 1.119 379 I CA 0.635 61.719 61.300 -0.360 0.000 1.417 379 I CB -0.216 37.553 38.000 -0.385 0.000 1.078 379 I HN 0.072 nan 8.210 nan 0.000 0.421 380 A N 0.881 123.667 122.820 -0.056 0.000 1.940 380 A HA -0.181 4.139 4.320 0.000 0.000 0.219 380 A C 2.529 180.059 177.584 -0.090 0.000 1.176 380 A CA 1.894 53.951 52.037 0.033 0.000 0.631 380 A CB -0.706 18.352 19.000 0.097 0.000 0.814 380 A HN 0.431 nan 8.150 nan 0.000 0.446 381 A N -0.128 122.631 122.820 -0.102 0.000 1.930 381 A HA -0.021 4.299 4.320 0.000 0.000 0.217 381 A C 2.083 179.565 177.584 -0.170 0.000 1.175 381 A CA 1.378 53.358 52.037 -0.095 0.000 0.627 381 A CB -0.563 18.408 19.000 -0.048 0.000 0.815 381 A HN 0.494 nan 8.150 nan 0.000 0.443 382 I N -1.687 118.712 120.570 -0.285 0.000 2.179 382 I HA -0.255 3.915 4.170 0.000 0.000 0.242 382 I C 2.232 178.121 176.117 -0.380 0.000 1.088 382 I CA 1.305 62.402 61.300 -0.339 0.000 1.357 382 I CB -0.450 37.263 38.000 -0.479 0.000 1.051 382 I HN 0.264 nan 8.210 nan 0.000 0.409 383 F N 0.965 120.634 119.950 -0.469 0.000 2.091 383 F HA -0.259 4.268 4.527 0.000 0.000 0.299 383 F C 2.744 178.138 175.800 -0.677 0.000 1.103 383 F CA 1.692 59.264 58.000 -0.713 0.000 1.228 383 F CB -0.725 37.484 39.000 -1.318 0.000 0.984 383 F HN -0.076 nan 8.300 nan 0.000 0.477 384 R N 0.137 120.403 120.500 -0.389 0.000 2.096 384 R HA -0.184 4.156 4.340 0.000 0.000 0.235 384 R C 2.127 178.443 176.300 0.026 0.000 1.127 384 R CA 1.494 57.570 56.100 -0.040 0.000 0.968 384 R CB -0.247 30.075 30.300 0.036 0.000 0.861 384 R HN 0.354 nan 8.270 nan 0.000 0.440 385 Q N -1.146 118.599 119.800 -0.091 0.000 2.167 385 Q HA -0.051 4.289 4.340 0.000 0.000 0.202 385 Q C 1.646 177.406 176.000 -0.400 0.000 0.970 385 Q CA 1.438 57.168 55.803 -0.121 0.000 0.855 385 Q CB 0.143 28.845 28.738 -0.060 0.000 0.911 385 Q HN 0.399 nan 8.270 nan 0.000 0.438 386 A N -0.380 122.143 122.820 -0.495 0.000 2.275 386 A HA 0.075 4.395 4.320 0.000 0.000 0.212 386 A C 0.477 178.046 177.584 -0.025 0.000 1.201 386 A CA -0.349 51.354 52.037 -0.557 0.000 0.843 386 A CB -0.105 18.659 19.000 -0.394 0.000 0.873 386 A HN 0.267 nan 8.150 nan 0.000 0.492 387 F N 0.000 119.950 119.950 -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 58.089 58.000 0.147 0.000 1.383 387 F CB 0.000 39.139 39.000 0.231 0.000 1.145 387 F HN 0.000 nan 8.300 nan 0.000 0.574