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 2huf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEYKVTPPAV LREPLVTPNK LLMGPGPSNA PQRVLDAMSR PILGHLHPET DATA SEQUENCE LKIMDDIKEG VRYLFQTNNI ATFCLSASGH GGMEATLCNL LEDGDVILIG DATA SEQUENCE HTGHWGDRSA DMATRYGADV RVVKSKVGQS LSLDEIRDAL LIHKPSVLFL DATA SEQUENCE TQGDSSTGVL QGLEGVGALC HQHNCLLIVD TVASLGGAPM FMDRWEIDAM DATA SEQUENCE YTGSQXVLGA PPGITPVSFS HRAVERYKRR NTKVKVYYWD MSLVGDYWGC DATA SEQUENCE FGRPRIYHHT ISSTLLYGLR EAIAMACEEG LPALIARHED CAKRLYRGLQ DATA SEQUENCE DAGFELYADP KDRLSTVTTI KVPQGVDWLK AAQYAMKTYL VEISGGLGPT DATA SEQUENCE AGQVFRIGLM GQNATTERVD RVLQVFQEAV AAVKP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.175 176.300 -0.208 0.000 1.140 1 M CA 0.000 55.206 55.300 -0.157 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.036 0.000 1.302 2 E N 0.599 120.597 120.200 -0.337 0.000 2.156 2 E HA 0.466 4.816 4.350 0.001 0.000 0.279 2 E C -1.493 174.873 176.600 -0.389 0.000 0.965 2 E CA -0.268 56.008 56.400 -0.206 0.000 0.789 2 E CB 0.723 30.358 29.700 -0.108 0.000 1.098 2 E HN 0.241 nan 8.360 nan 0.000 0.397 3 Y N 4.658 124.958 120.300 0.000 0.000 2.721 3 Y HA 0.186 4.736 4.550 0.001 0.000 0.328 3 Y C 1.102 177.003 175.900 0.000 0.000 1.003 3 Y CA -0.694 57.407 58.100 0.000 0.000 1.275 3 Y CB 1.116 39.577 38.460 0.001 0.000 1.097 3 Y HN 0.631 nan 8.280 nan 0.000 0.514 4 K N -0.107 120.334 120.400 0.069 0.000 2.209 4 K HA 0.000 4.321 4.320 0.001 0.000 0.204 4 K C -0.180 176.455 176.600 0.059 0.000 1.048 4 K CA 0.985 57.300 56.287 0.047 0.000 0.940 4 K CB 0.051 32.559 32.500 0.014 0.000 0.729 4 K HN 0.313 nan 8.250 nan 0.000 0.451 5 V N 2.907 122.869 119.914 0.079 0.000 2.427 5 V HA 0.178 4.298 4.120 0.001 0.000 0.286 5 V C 0.109 176.248 176.094 0.075 0.000 1.034 5 V CA -0.731 61.608 62.300 0.065 0.000 0.893 5 V CB 1.227 33.084 31.823 0.056 0.000 0.982 5 V HN 0.457 nan 8.190 nan 0.000 0.452 6 T N 2.875 117.456 114.554 0.046 0.000 2.943 6 T HA 0.618 4.968 4.350 0.001 0.000 0.284 6 T C -2.682 172.025 174.700 0.011 0.000 1.015 6 T CA -2.195 59.922 62.100 0.029 0.000 1.042 6 T CB 1.289 70.171 68.868 0.022 0.000 1.055 6 T HN 0.453 nan 8.240 nan 0.000 0.500 7 P HA 0.257 nan 4.420 nan 0.000 0.262 7 P C -2.427 174.871 177.300 -0.003 0.000 1.199 7 P CA -0.708 62.385 63.100 -0.012 0.000 0.763 7 P CB -0.675 31.009 31.700 -0.026 0.000 0.790 8 P HA 0.079 nan 4.420 nan 0.000 0.271 8 P C 0.673 177.975 177.300 0.002 0.000 1.226 8 P CA -0.025 63.078 63.100 0.004 0.000 0.765 8 P CB 0.737 32.441 31.700 0.007 0.000 0.835 9 A N 3.630 126.452 122.820 0.003 0.000 1.940 9 A HA -0.181 4.139 4.320 0.001 0.000 0.219 9 A C 2.098 179.684 177.584 0.003 0.000 1.176 9 A CA 1.889 53.927 52.037 0.002 0.000 0.631 9 A CB -1.408 17.594 19.000 0.003 0.000 0.814 9 A HN 0.462 nan 8.150 nan 0.000 0.446 10 V N -0.153 119.764 119.914 0.005 0.000 2.469 10 V HA -0.184 3.937 4.120 0.001 0.000 0.251 10 V C 2.126 178.224 176.094 0.006 0.000 1.064 10 V CA 2.085 64.389 62.300 0.006 0.000 1.066 10 V CB -0.363 31.464 31.823 0.008 0.000 0.667 10 V HN 0.589 nan 8.190 nan 0.000 0.461 11 L N -0.606 120.620 121.223 0.006 0.000 2.554 11 L HA 0.067 4.408 4.340 0.001 0.000 0.226 11 L C 2.503 179.376 176.870 0.004 0.000 1.137 11 L CA 0.592 55.436 54.840 0.006 0.000 0.863 11 L CB -0.386 41.676 42.059 0.005 0.000 0.985 11 L HN 0.230 nan 8.230 nan 0.000 0.451 12 R N -0.394 120.107 120.500 0.003 0.000 2.236 12 R HA 0.008 4.349 4.340 0.001 0.000 0.208 12 R C 0.277 176.579 176.300 0.004 0.000 1.036 12 R CA 0.228 56.329 56.100 0.002 0.000 1.001 12 R CB 0.111 30.411 30.300 0.000 0.000 0.896 12 R HN 0.255 nan 8.270 nan 0.000 0.464 13 E N 1.293 121.496 120.200 0.005 0.000 2.349 13 E HA 0.177 4.527 4.350 0.001 0.000 0.262 13 E C -2.168 174.436 176.600 0.007 0.000 1.088 13 E CA -2.253 54.150 56.400 0.006 0.000 0.899 13 E CB 0.113 29.817 29.700 0.006 0.000 1.044 13 E HN -0.062 nan 8.360 nan 0.000 0.420 14 P HA 0.059 nan 4.420 nan 0.000 0.268 14 P C -0.080 177.227 177.300 0.012 0.000 1.205 14 P CA -0.192 62.913 63.100 0.010 0.000 0.771 14 P CB 0.471 32.176 31.700 0.009 0.000 0.858 15 L N 3.307 124.539 121.223 0.014 0.000 2.513 15 L HA 0.141 4.481 4.340 0.001 0.000 0.272 15 L C -0.148 176.732 176.870 0.017 0.000 1.187 15 L CA 0.040 54.890 54.840 0.016 0.000 0.895 15 L CB 0.418 42.489 42.059 0.019 0.000 1.147 15 L HN 0.146 nan 8.230 nan 0.000 0.483 16 V N 5.380 125.304 119.914 0.017 0.000 2.409 16 V HA 0.511 4.632 4.120 0.001 0.000 0.291 16 V C -0.046 176.060 176.094 0.021 0.000 1.020 16 V CA -0.011 62.299 62.300 0.017 0.000 0.848 16 V CB 1.904 33.736 31.823 0.014 0.000 0.990 16 V HN 0.889 nan 8.190 nan 0.000 0.430 17 T N 4.373 118.940 114.554 0.022 0.000 3.133 17 T HA 0.583 4.933 4.350 0.001 0.000 0.368 17 T C -2.403 172.312 174.700 0.026 0.000 1.190 17 T CA -1.152 60.963 62.100 0.026 0.000 1.282 17 T CB 0.525 69.411 68.868 0.029 0.000 1.042 17 T HN 0.630 nan 8.240 nan 0.000 0.536 18 P HA 0.276 nan 4.420 nan 0.000 0.266 18 P C -0.296 177.021 177.300 0.029 0.000 1.195 18 P CA -0.374 62.740 63.100 0.025 0.000 0.768 18 P CB 0.411 32.125 31.700 0.023 0.000 0.838 19 N N 2.533 121.250 118.700 0.028 0.000 2.415 19 N HA 0.102 4.843 4.740 0.001 0.000 0.246 19 N C -0.647 174.884 175.510 0.035 0.000 1.078 19 N CA -0.094 52.975 53.050 0.031 0.000 0.942 19 N CB 0.093 38.597 38.487 0.028 0.000 1.140 19 N HN 0.228 nan 8.380 nan 0.000 0.501 20 K N 1.866 122.290 120.400 0.039 0.000 2.238 20 K HA 0.420 4.741 4.320 0.001 0.000 0.239 20 K C -0.800 175.826 176.600 0.043 0.000 0.987 20 K CA -1.125 55.189 56.287 0.045 0.000 0.857 20 K CB 1.682 34.212 32.500 0.051 0.000 1.154 20 K HN 0.254 nan 8.250 nan 0.000 0.439 21 L N 2.822 124.073 121.223 0.046 0.000 2.259 21 L HA 0.243 4.584 4.340 0.001 0.000 0.288 21 L C -1.031 175.865 176.870 0.042 0.000 1.051 21 L CA -0.024 54.838 54.840 0.036 0.000 0.824 21 L CB 0.149 42.224 42.059 0.026 0.000 1.206 21 L HN 0.453 nan 8.230 nan 0.000 0.429 22 L N 6.793 128.039 121.223 0.040 0.000 2.387 22 L HA 0.211 4.552 4.340 0.001 0.000 0.267 22 L C 0.561 177.454 176.870 0.038 0.000 1.197 22 L CA -0.035 54.834 54.840 0.047 0.000 1.070 22 L CB 0.115 42.203 42.059 0.049 0.000 1.349 22 L HN 0.651 nan 8.230 nan 0.000 0.422 23 M N 0.934 120.556 119.600 0.036 0.000 2.551 23 M HA 0.214 4.695 4.480 0.001 0.000 0.252 23 M C 1.023 177.336 176.300 0.022 0.000 1.219 23 M CA -0.058 55.252 55.300 0.017 0.000 0.978 23 M CB -0.293 32.306 32.600 -0.002 0.000 1.533 23 M HN 0.437 nan 8.290 nan 0.000 0.474 24 G N 1.833 110.660 108.800 0.046 0.000 2.508 24 G HA2 0.322 4.282 3.960 0.001 0.000 0.278 24 G HA3 0.322 4.282 3.960 0.001 0.000 0.278 24 G C -1.895 173.029 174.900 0.041 0.000 1.389 24 G CA -0.618 44.512 45.100 0.051 0.000 1.050 24 G HN 0.172 nan 8.290 nan 0.000 0.522 25 P HA 0.243 nan 4.420 nan 0.000 0.255 25 P C 0.363 177.698 177.300 0.057 0.000 1.357 25 P CA 0.755 63.884 63.100 0.048 0.000 0.839 25 P CB 0.232 31.966 31.700 0.057 0.000 1.356 26 G N 0.598 109.434 108.800 0.060 0.000 2.379 26 G HA2 0.107 4.067 3.960 0.001 0.000 0.609 26 G HA3 0.107 4.067 3.960 0.001 0.000 0.609 26 G C -3.357 171.587 174.900 0.073 0.000 1.484 26 G CA -1.015 44.121 45.100 0.060 0.000 0.921 26 G HN -0.134 nan 8.290 nan 0.000 0.658 27 P HA 0.498 nan 4.420 nan 0.000 0.274 27 P C 0.399 177.731 177.300 0.052 0.000 1.231 27 P CA -0.224 62.911 63.100 0.059 0.000 0.790 27 P CB 1.070 32.807 31.700 0.061 0.000 0.951 28 S N 0.626 116.355 115.700 0.047 0.000 2.672 28 S HA 0.275 4.746 4.470 0.001 0.000 0.276 28 S C 0.177 174.803 174.600 0.042 0.000 1.207 28 S CA -0.954 57.272 58.200 0.044 0.000 1.002 28 S CB 0.338 63.566 63.200 0.046 0.000 0.998 28 S HN 0.334 nan 8.310 nan 0.000 0.542 29 N N 1.344 120.066 118.700 0.037 0.000 2.411 29 N HA 0.174 4.915 4.740 0.001 0.000 0.261 29 N C 0.133 175.665 175.510 0.036 0.000 1.248 29 N CA 0.248 53.319 53.050 0.034 0.000 0.885 29 N CB 0.557 39.060 38.487 0.027 0.000 1.062 29 N HN 0.844 nan 8.380 nan 0.000 0.471 30 A N 4.673 127.516 122.820 0.038 0.000 2.440 30 A HA 0.287 4.608 4.320 0.001 0.000 0.251 30 A C -1.955 175.649 177.584 0.034 0.000 1.089 30 A CA -1.054 51.007 52.037 0.040 0.000 0.779 30 A CB -0.026 19.001 19.000 0.044 0.000 1.022 30 A HN 0.426 nan 8.150 nan 0.000 0.492 31 P HA 0.048 nan 4.420 nan 0.000 0.267 31 P C 0.590 177.907 177.300 0.028 0.000 1.200 31 P CA 0.000 63.117 63.100 0.028 0.000 0.772 31 P CB 0.533 32.250 31.700 0.028 0.000 0.855 32 Q N 2.875 122.689 119.800 0.023 0.000 2.135 32 Q HA -0.229 4.112 4.340 0.001 0.000 0.204 32 Q C 2.129 178.143 176.000 0.024 0.000 0.981 32 Q CA 1.835 57.652 55.803 0.023 0.000 0.856 32 Q CB -0.468 28.280 28.738 0.017 0.000 0.902 32 Q HN 0.328 nan 8.270 nan 0.000 0.425 33 R N -0.679 119.835 120.500 0.022 0.000 2.096 33 R HA -0.122 4.218 4.340 0.001 0.000 0.235 33 R C 2.139 178.459 176.300 0.033 0.000 1.127 33 R CA 1.529 57.642 56.100 0.022 0.000 0.968 33 R CB -0.461 29.850 30.300 0.018 0.000 0.861 33 R HN 0.332 nan 8.270 nan 0.000 0.440 34 V N 0.284 120.223 119.914 0.040 0.000 2.379 34 V HA -0.134 3.986 4.120 0.001 0.000 0.245 34 V C 2.001 178.132 176.094 0.062 0.000 1.044 34 V CA 1.540 63.874 62.300 0.056 0.000 1.036 34 V CB -0.308 31.551 31.823 0.059 0.000 0.664 34 V HN 0.351 nan 8.190 nan 0.000 0.453 35 L N 0.213 121.467 121.223 0.051 0.000 2.012 35 L HA -0.165 4.175 4.340 0.001 0.000 0.210 35 L C 2.620 179.521 176.870 0.052 0.000 1.073 35 L CA 2.209 57.080 54.840 0.052 0.000 0.748 35 L CB -1.006 41.078 42.059 0.042 0.000 0.891 35 L HN 0.332 nan 8.230 nan 0.000 0.431 36 D N 0.304 120.728 120.400 0.040 0.000 2.123 36 D HA -0.175 4.465 4.640 0.001 0.000 0.196 36 D C 2.215 178.537 176.300 0.037 0.000 0.992 36 D CA 1.561 55.580 54.000 0.031 0.000 0.833 36 D CB -0.083 40.728 40.800 0.018 0.000 0.954 36 D HN 0.320 nan 8.370 nan 0.000 0.455 37 A N 0.321 123.169 122.820 0.047 0.000 2.019 37 A HA -0.112 4.209 4.320 0.001 0.000 0.219 37 A C 2.082 179.745 177.584 0.133 0.000 1.164 37 A CA 0.984 53.054 52.037 0.054 0.000 0.644 37 A CB -0.493 18.553 19.000 0.077 0.000 0.805 37 A HN 0.199 nan 8.150 nan 0.000 0.449 38 M N -0.580 119.106 119.600 0.144 0.000 2.618 38 M HA 0.046 4.527 4.480 0.001 0.000 0.240 38 M C 1.312 177.703 176.300 0.152 0.000 1.123 38 M CA 0.403 55.813 55.300 0.183 0.000 1.060 38 M CB 0.078 32.755 32.600 0.128 0.000 1.535 38 M HN 0.264 nan 8.290 nan 0.000 0.507 39 S N 0.035 115.799 115.700 0.105 0.000 2.593 39 S HA 0.166 4.636 4.470 0.001 0.000 0.217 39 S C 0.645 175.290 174.600 0.074 0.000 0.966 39 S CA -0.069 58.179 58.200 0.080 0.000 0.914 39 S CB -0.003 63.225 63.200 0.048 0.000 0.776 39 S HN 0.419 nan 8.310 nan 0.000 0.523 40 R N 2.501 123.048 120.500 0.078 0.000 2.694 40 R HA 0.175 4.516 4.340 0.001 0.000 0.268 40 R C -2.371 174.003 176.300 0.123 0.000 1.061 40 R CA -1.227 54.870 56.100 -0.006 0.000 1.133 40 R CB -0.179 29.930 30.300 -0.318 0.000 1.020 40 R HN 0.134 nan 8.270 nan 0.000 0.475 41 P HA 0.005 nan 4.420 nan 0.000 0.269 41 P C -0.237 177.197 177.300 0.223 0.000 1.209 41 P CA -0.095 63.073 63.100 0.114 0.000 0.776 41 P CB 0.487 32.223 31.700 0.061 0.000 0.876 42 I N 2.103 122.777 120.570 0.173 0.000 2.692 42 I HA 0.047 4.218 4.170 0.001 0.000 0.284 42 I C 0.862 177.052 176.117 0.121 0.000 1.159 42 I CA -0.016 61.372 61.300 0.147 0.000 1.423 42 I CB -0.542 37.500 38.000 0.070 0.000 1.380 42 I HN 0.231 nan 8.210 nan 0.000 0.580 43 L N 3.957 125.240 121.223 0.099 0.000 2.322 43 L HA 0.607 4.948 4.340 0.001 0.000 0.269 43 L C 0.684 177.415 176.870 -0.231 0.000 1.012 43 L CA -0.426 54.408 54.840 -0.010 0.000 0.815 43 L CB 1.464 43.581 42.059 0.097 0.000 1.295 43 L HN 0.712 nan 8.230 nan 0.000 0.438 44 G N 0.383 108.703 108.800 -0.801 0.000 2.491 44 G HA2 0.126 4.087 3.960 0.001 0.000 0.238 44 G HA3 0.126 4.087 3.960 0.001 0.000 0.238 44 G C 0.978 175.611 174.900 -0.444 0.000 1.277 44 G CA -0.009 44.519 45.100 -0.955 0.000 0.851 44 G HN 0.861 nan 8.290 nan 0.000 0.573 45 H N 1.219 120.180 119.070 -0.182 0.000 2.521 45 H HA 0.008 4.564 4.556 0.001 0.000 0.286 45 H C 1.434 176.820 175.328 0.098 0.000 1.034 45 H CA 0.748 56.788 56.048 -0.013 0.000 1.278 45 H CB 0.032 29.804 29.762 0.016 0.000 1.386 45 H HN 0.379 nan 8.280 nan 0.000 0.567 46 L N 0.864 121.925 121.223 -0.269 0.000 2.959 46 L HA 0.180 4.521 4.340 0.001 0.000 0.259 46 L C 0.234 177.145 176.870 0.068 0.000 1.185 46 L CA -0.212 54.605 54.840 -0.039 0.000 0.998 46 L CB 0.131 42.133 42.059 -0.095 0.000 1.337 46 L HN 0.196 nan 8.230 nan 0.000 0.555 47 H N 0.710 119.718 119.070 -0.104 0.000 2.790 47 H HA 0.009 4.565 4.556 0.001 0.000 0.358 47 H C -1.377 173.920 175.328 -0.052 0.000 1.103 47 H CA -1.684 54.324 56.048 -0.068 0.000 1.426 47 H CB 0.955 30.691 29.762 -0.044 0.000 1.424 47 H HN -0.104 nan 8.280 nan 0.000 0.599 48 P HA -0.179 nan 4.420 nan 0.000 0.216 48 P C 0.852 178.159 177.300 0.012 0.000 1.150 48 P CA 1.304 64.407 63.100 0.006 0.000 0.843 48 P CB 0.285 31.974 31.700 -0.020 0.000 0.787 49 E N -1.282 118.944 120.200 0.044 0.000 2.150 49 E HA -0.100 4.251 4.350 0.001 0.000 0.193 49 E C 1.943 178.567 176.600 0.039 0.000 0.985 49 E CA 1.411 57.835 56.400 0.040 0.000 0.814 49 E CB -1.188 28.547 29.700 0.058 0.000 0.752 49 E HN 0.236 nan 8.360 nan 0.000 0.466 50 T N 0.799 115.379 114.554 0.045 0.000 2.770 50 T HA -0.021 4.330 4.350 0.001 0.000 0.263 50 T C 1.803 176.435 174.700 -0.114 0.000 1.039 50 T CA 0.714 62.809 62.100 -0.008 0.000 1.142 50 T CB -0.184 68.675 68.868 -0.015 0.000 0.868 50 T HN 0.076 nan 8.240 nan 0.000 0.435 51 L N 0.889 122.043 121.223 -0.115 0.000 2.131 51 L HA -0.097 4.243 4.340 0.001 0.000 0.210 51 L C 2.601 179.383 176.870 -0.147 0.000 1.092 51 L CA 1.077 55.803 54.840 -0.190 0.000 0.759 51 L CB -0.541 41.443 42.059 -0.126 0.000 0.903 51 L HN 0.189 nan 8.230 nan 0.000 0.435 52 K N 1.423 121.777 120.400 -0.077 0.000 2.025 52 K HA -0.135 4.186 4.320 0.001 0.000 0.207 52 K C 1.843 178.417 176.600 -0.043 0.000 1.049 52 K CA 1.585 57.843 56.287 -0.049 0.000 0.933 52 K CB -0.399 32.086 32.500 -0.024 0.000 0.714 52 K HN 0.172 nan 8.250 nan 0.000 0.438 53 I N 0.377 120.927 120.570 -0.034 0.000 2.163 53 I HA -0.321 3.850 4.170 0.001 0.000 0.243 53 I C 2.420 178.513 176.117 -0.040 0.000 1.085 53 I CA 1.666 62.964 61.300 -0.004 0.000 1.347 53 I CB -0.264 37.773 38.000 0.061 0.000 1.044 53 I HN 0.201 nan 8.210 nan 0.000 0.408 54 M N 0.049 119.540 119.600 -0.181 0.000 2.117 54 M HA -0.222 4.259 4.480 0.001 0.000 0.262 54 M C 1.836 178.114 176.300 -0.036 0.000 1.065 54 M CA 1.689 56.796 55.300 -0.321 0.000 1.114 54 M CB -0.529 31.484 32.600 -0.979 0.000 1.361 54 M HN 0.150 nan 8.290 nan 0.000 0.408 55 D N 0.684 121.044 120.400 -0.068 0.000 2.123 55 D HA -0.164 4.477 4.640 0.001 0.000 0.196 55 D C 1.609 177.928 176.300 0.031 0.000 0.992 55 D CA 1.343 55.344 54.000 0.002 0.000 0.833 55 D CB -0.480 40.304 40.800 -0.027 0.000 0.954 55 D HN 0.314 nan 8.370 nan 0.000 0.455 56 D N 0.136 120.547 120.400 0.018 0.000 2.117 56 D HA -0.067 4.574 4.640 0.001 0.000 0.198 56 D C 2.318 178.641 176.300 0.040 0.000 0.982 56 D CA 0.283 54.295 54.000 0.020 0.000 0.828 56 D CB -0.320 40.487 40.800 0.013 0.000 0.967 56 D HN 0.252 nan 8.370 nan 0.000 0.464 57 I N 0.937 121.554 120.570 0.078 0.000 2.151 57 I HA -0.312 3.858 4.170 0.001 0.000 0.243 57 I C 2.267 178.420 176.117 0.060 0.000 1.080 57 I CA 1.297 62.658 61.300 0.101 0.000 1.339 57 I CB -0.132 37.993 38.000 0.209 0.000 1.039 57 I HN -0.025 nan 8.210 nan 0.000 0.409 58 K N 0.484 120.951 120.400 0.112 0.000 2.063 58 K HA -0.225 4.096 4.320 0.001 0.000 0.208 58 K C 2.007 178.590 176.600 -0.028 0.000 1.048 58 K CA 1.651 57.958 56.287 0.032 0.000 0.928 58 K CB -0.196 32.366 32.500 0.103 0.000 0.713 58 K HN 0.412 nan 8.250 nan 0.000 0.442 59 E N -0.222 119.979 120.200 0.001 0.000 2.077 59 E HA -0.154 4.197 4.350 0.001 0.000 0.193 59 E C 2.233 178.833 176.600 -0.000 0.000 0.989 59 E CA 1.163 57.561 56.400 -0.003 0.000 0.800 59 E CB -0.191 29.509 29.700 -0.000 0.000 0.746 59 E HN 0.472 nan 8.360 nan 0.000 0.452 60 G N 1.333 110.130 108.800 -0.006 0.000 2.418 60 G HA2 -0.244 3.717 3.960 0.001 0.000 0.217 60 G HA3 -0.244 3.717 3.960 0.001 0.000 0.217 60 G C 1.760 176.635 174.900 -0.041 0.000 1.158 60 G CA 0.922 46.029 45.100 0.012 0.000 0.771 60 G HN 0.293 nan 8.290 nan 0.000 0.545 61 V N 0.255 120.063 119.914 -0.177 0.000 2.427 61 V HA -0.015 4.106 4.120 0.001 0.000 0.248 61 V C 2.577 178.396 176.094 -0.460 0.000 1.051 61 V CA 1.944 63.975 62.300 -0.449 0.000 1.048 61 V CB -0.451 30.932 31.823 -0.733 0.000 0.666 61 V HN 0.349 nan 8.190 nan 0.000 0.456 62 R N -1.222 119.132 120.500 -0.243 0.000 2.091 62 R HA -0.178 4.162 4.340 0.001 0.000 0.238 62 R C 2.256 178.532 176.300 -0.039 0.000 1.136 62 R CA 2.193 58.222 56.100 -0.119 0.000 0.959 62 R CB -0.737 29.535 30.300 -0.047 0.000 0.856 62 R HN 0.740 nan 8.270 nan 0.000 0.437 63 Y N 1.302 121.542 120.300 -0.100 0.000 2.114 63 Y HA -0.232 4.314 4.550 -0.005 0.000 0.284 63 Y C 1.959 177.814 175.900 -0.074 0.000 1.143 63 Y CA 1.406 59.464 58.100 -0.071 0.000 1.135 63 Y CB -0.361 38.062 38.460 -0.062 0.000 0.980 63 Y HN -0.097 nan 8.280 nan 0.000 0.499 64 L N -0.815 120.260 121.223 -0.246 0.000 2.083 64 L HA -0.192 4.149 4.340 0.001 0.000 0.209 64 L C 2.207 178.990 176.870 -0.146 0.000 1.083 64 L CA 1.533 56.210 54.840 -0.272 0.000 0.752 64 L CB -1.622 40.391 42.059 -0.077 0.000 0.899 64 L HN 0.227 nan 8.230 nan 0.000 0.433 65 F N -0.390 119.363 119.950 -0.329 0.000 2.456 65 F HA 0.021 4.546 4.527 -0.002 0.000 0.298 65 F C 1.039 176.618 175.800 -0.368 0.000 1.104 65 F CA -0.313 57.489 58.000 -0.330 0.000 1.435 65 F CB -0.502 38.348 39.000 -0.250 0.000 1.078 65 F HN 0.160 nan 8.300 nan 0.000 0.546 66 Q N 0.880 120.582 119.800 -0.164 0.000 2.454 66 Q HA -0.222 4.118 4.340 0.001 0.000 0.341 66 Q C 0.103 176.078 176.000 -0.040 0.000 1.437 66 Q CA 0.980 56.699 55.803 -0.140 0.000 0.935 66 Q CB -2.043 26.581 28.738 -0.189 0.000 1.164 66 Q HN 0.364 nan 8.270 nan 0.000 0.373 67 T N -0.584 113.974 114.554 0.007 0.000 2.903 67 T HA 0.500 4.851 4.350 0.001 0.000 0.299 67 T C 0.453 175.168 174.700 0.025 0.000 1.093 67 T CA -0.592 61.525 62.100 0.029 0.000 1.002 67 T CB 0.921 69.830 68.868 0.068 0.000 1.127 67 T HN 0.224 nan 8.240 nan 0.000 0.488 68 N N 2.897 121.617 118.700 0.032 0.000 2.251 68 N HA 0.145 4.885 4.740 0.001 0.000 0.217 68 N C -0.253 175.283 175.510 0.043 0.000 1.124 68 N CA -0.110 52.959 53.050 0.032 0.000 0.843 68 N CB 0.067 38.573 38.487 0.031 0.000 1.024 68 N HN 0.617 nan 8.380 nan 0.000 0.501 69 N N 1.418 120.150 118.700 0.053 0.000 2.411 69 N HA -0.017 4.723 4.740 0.001 0.000 0.261 69 N C 1.879 177.430 175.510 0.068 0.000 1.248 69 N CA -0.148 52.951 53.050 0.082 0.000 0.885 69 N CB 0.997 39.541 38.487 0.096 0.000 1.062 69 N HN 0.276 nan 8.380 nan 0.000 0.471 70 I N 0.111 120.738 120.570 0.094 0.000 2.315 70 I HA -0.060 4.110 4.170 0.001 0.000 0.248 70 I C 1.068 177.188 176.117 0.005 0.000 1.117 70 I CA 0.910 62.241 61.300 0.052 0.000 1.404 70 I CB -0.094 37.956 38.000 0.084 0.000 1.071 70 I HN 0.310 nan 8.210 nan 0.000 0.419 71 A N 1.785 124.680 122.820 0.124 0.000 3.063 71 A HA 0.441 4.761 4.320 0.001 0.000 0.263 71 A C -0.009 177.678 177.584 0.172 0.000 1.736 71 A CA -0.072 52.089 52.037 0.208 0.000 1.408 71 A CB -1.042 18.250 19.000 0.487 0.000 1.108 71 A HN 0.433 nan 8.150 nan 0.000 0.621 72 T N 1.845 116.433 114.554 0.056 0.000 2.841 72 T HA 0.692 5.043 4.350 0.001 0.000 0.285 72 T C -0.605 174.021 174.700 -0.123 0.000 0.991 72 T CA -0.179 61.829 62.100 -0.153 0.000 0.966 72 T CB 0.595 69.374 68.868 -0.148 0.000 0.962 72 T HN 0.627 nan 8.240 nan 0.000 0.438 73 F N -0.696 119.001 119.950 -0.423 0.000 3.169 73 F HA 0.799 5.326 4.527 -0.000 0.000 0.325 73 F C -1.436 173.739 175.800 -1.042 0.000 1.175 73 F CA -1.472 55.979 58.000 -0.916 0.000 0.887 73 F CB 0.504 38.865 39.000 -1.065 0.000 1.457 73 F HN 0.447 nan 8.300 nan 0.000 0.496 74 C N 1.331 119.778 119.300 -1.423 0.000 2.561 74 C HA 0.795 5.255 4.460 0.001 0.000 0.319 74 C C -0.305 174.554 174.990 -0.219 0.000 1.198 74 C CA -0.813 57.823 59.018 -0.637 0.000 1.665 74 C CB 1.493 29.023 27.740 -0.350 0.000 2.258 74 C HN 0.664 nan 8.230 nan 0.000 0.493 75 L N 1.657 122.867 121.223 -0.020 0.000 2.334 75 L HA 0.332 4.672 4.340 0.001 0.000 0.277 75 L C 0.592 177.584 176.870 0.203 0.000 1.075 75 L CA 0.192 55.115 54.840 0.138 0.000 0.804 75 L CB 1.197 43.322 42.059 0.110 0.000 1.174 75 L HN 0.676 nan 8.230 nan 0.000 0.438 76 S N 2.798 118.634 115.700 0.227 0.000 4.183 76 S HA 0.578 5.049 4.470 0.001 0.000 0.195 76 S C 0.023 174.854 174.600 0.385 0.000 1.421 76 S CA -0.320 58.055 58.200 0.292 0.000 0.920 76 S CB -0.354 63.018 63.200 0.286 0.000 1.525 76 S HN 0.661 nan 8.310 nan 0.000 0.447 77 A N 1.395 124.413 122.820 0.329 0.000 2.586 77 A HA 0.728 5.049 4.320 0.001 0.000 0.291 77 A C 0.115 177.827 177.584 0.214 0.000 1.062 77 A CA -0.828 51.417 52.037 0.347 0.000 0.666 77 A CB 0.334 19.651 19.000 0.529 0.000 1.281 77 A HN 0.529 nan 8.150 nan 0.000 0.421 78 S N 0.015 115.833 115.700 0.198 0.000 2.634 78 S HA 0.436 4.907 4.470 0.001 0.000 0.254 78 S C 1.488 176.160 174.600 0.120 0.000 1.299 78 S CA 0.513 58.809 58.200 0.159 0.000 0.974 78 S CB 0.270 63.578 63.200 0.181 0.000 1.001 78 S HN 2.199 nan 8.310 nan 0.000 0.584 79 G N -0.132 108.730 108.800 0.105 0.000 2.469 79 G HA2 -0.237 3.724 3.960 0.001 0.000 0.220 79 G HA3 -0.237 3.724 3.960 0.001 0.000 0.220 79 G C 1.158 176.024 174.900 -0.057 0.000 1.136 79 G CA 1.264 46.380 45.100 0.027 0.000 0.759 79 G HN 0.907 nan 8.290 nan 0.000 0.562 80 H N 0.160 119.228 119.070 -0.005 0.000 2.422 80 H HA -0.018 4.539 4.556 0.001 0.000 0.298 80 H C 2.773 177.987 175.328 -0.191 0.000 1.098 80 H CA 1.291 57.331 56.048 -0.015 0.000 1.315 80 H CB -0.279 29.545 29.762 0.102 0.000 1.382 80 H HN 0.367 nan 8.280 nan 0.000 0.523 81 G N -0.478 108.270 108.800 -0.087 0.000 2.432 81 G HA2 -0.235 3.725 3.960 0.001 0.000 0.219 81 G HA3 -0.235 3.725 3.960 0.001 0.000 0.219 81 G C 2.013 176.512 174.900 -0.668 0.000 1.135 81 G CA 0.775 45.620 45.100 -0.424 0.000 0.767 81 G HN 0.539 nan 8.290 nan 0.000 0.550 82 G N 0.564 108.995 108.800 -0.615 0.000 2.421 82 G HA2 -0.212 3.749 3.960 0.001 0.000 0.216 82 G HA3 -0.212 3.749 3.960 0.001 0.000 0.216 82 G C 1.753 175.854 174.900 -1.332 0.000 1.171 82 G CA 1.019 45.515 45.100 -1.007 0.000 0.775 82 G HN 0.404 nan 8.290 nan 0.000 0.543 83 M N 0.109 118.970 119.600 -1.232 0.000 2.080 83 M HA -0.066 4.414 4.480 0.001 0.000 0.260 83 M C 2.559 178.674 176.300 -0.308 0.000 1.068 83 M CA 1.517 56.498 55.300 -0.532 0.000 1.109 83 M CB -0.137 32.371 32.600 -0.153 0.000 1.342 83 M HN 0.141 nan 8.290 nan 0.000 0.405 84 E N 0.374 120.351 120.200 -0.371 0.000 2.049 84 E HA -0.218 4.133 4.350 0.001 0.000 0.198 84 E C 1.976 178.270 176.600 -0.511 0.000 1.007 84 E CA 1.771 57.977 56.400 -0.322 0.000 0.809 84 E CB -0.495 28.840 29.700 -0.608 0.000 0.749 84 E HN 0.657 nan 8.360 nan 0.000 0.450 85 A N 0.574 122.927 122.820 -0.779 0.000 1.930 85 A HA -0.140 4.180 4.320 0.001 0.000 0.217 85 A C 2.406 179.952 177.584 -0.063 0.000 1.175 85 A CA 2.060 53.833 52.037 -0.441 0.000 0.627 85 A CB -0.811 18.023 19.000 -0.277 0.000 0.815 85 A HN 0.320 nan 8.150 nan 0.000 0.443 86 T N -0.448 114.071 114.554 -0.058 0.000 2.777 86 T HA -0.056 4.295 4.350 0.001 0.000 0.266 86 T C 1.809 176.593 174.700 0.140 0.000 1.040 86 T CA 1.526 63.720 62.100 0.157 0.000 1.141 86 T CB -0.429 68.489 68.868 0.083 0.000 0.868 86 T HN 0.357 nan 8.240 nan 0.000 0.444 87 L N 0.292 121.540 121.223 0.042 0.000 2.027 87 L HA -0.015 4.326 4.340 0.001 0.000 0.206 87 L C 3.080 179.846 176.870 -0.173 0.000 1.074 87 L CA 1.150 55.999 54.840 0.015 0.000 0.745 87 L CB -0.804 41.304 42.059 0.082 0.000 0.898 87 L HN 0.417 nan 8.230 nan 0.000 0.433 88 C N 0.450 119.503 119.300 -0.411 0.000 2.429 88 C HA -0.141 4.320 4.460 0.001 0.000 0.277 88 C C 2.681 177.555 174.990 -0.193 0.000 1.262 88 C CA 1.085 59.714 59.018 -0.648 0.000 1.733 88 C CB -0.988 26.495 27.740 -0.428 0.000 2.010 88 C HN 0.526 nan 8.230 nan 0.000 0.483 89 N N 0.161 118.847 118.700 -0.023 0.000 2.376 89 N HA 0.062 4.802 4.740 0.001 0.000 0.177 89 N C 1.398 176.956 175.510 0.080 0.000 1.024 89 N CA 1.001 54.101 53.050 0.083 0.000 0.893 89 N CB -0.097 38.436 38.487 0.076 0.000 0.980 89 N HN 0.540 nan 8.380 nan 0.000 0.439 90 L N 0.512 121.781 121.223 0.078 0.000 2.640 90 L HA 0.307 4.648 4.340 0.001 0.000 0.230 90 L C 0.021 176.925 176.870 0.057 0.000 1.123 90 L CA 0.135 55.033 54.840 0.095 0.000 0.900 90 L CB 0.318 42.476 42.059 0.165 0.000 1.146 90 L HN -0.084 nan 8.230 nan 0.000 0.484 91 L N -0.021 121.214 121.223 0.019 0.000 2.365 91 L HA 0.450 4.791 4.340 0.001 0.000 0.273 91 L C -0.406 176.467 176.870 0.004 0.000 1.000 91 L CA -0.377 54.476 54.840 0.023 0.000 0.819 91 L CB 2.437 44.520 42.059 0.040 0.000 1.284 91 L HN 0.015 nan 8.230 nan 0.000 0.418 92 E N 0.841 121.051 120.200 0.015 0.000 2.281 92 E HA 0.263 4.614 4.350 0.001 0.000 0.262 92 E C -1.361 175.260 176.600 0.036 0.000 0.933 92 E CA -1.120 55.289 56.400 0.015 0.000 0.809 92 E CB 1.589 31.286 29.700 -0.005 0.000 1.242 92 E HN 0.427 nan 8.360 nan 0.000 0.418 93 D N 0.445 120.869 120.400 0.040 0.000 2.531 93 D HA 0.108 4.748 4.640 0.001 0.000 0.239 93 D C 1.040 177.362 176.300 0.037 0.000 1.144 93 D CA 1.698 55.725 54.000 0.046 0.000 0.869 93 D CB 0.590 41.413 40.800 0.040 0.000 1.160 93 D HN 0.766 nan 8.370 nan 0.000 0.484 94 G N 2.469 111.293 108.800 0.040 0.000 2.225 94 G HA2 -0.268 3.692 3.960 0.001 0.000 0.254 94 G HA3 -0.268 3.692 3.960 0.001 0.000 0.254 94 G C 0.091 175.012 174.900 0.036 0.000 0.988 94 G CA -0.082 45.038 45.100 0.035 0.000 0.625 94 G HN 0.544 nan 8.290 nan 0.000 0.527 95 D N 0.567 120.991 120.400 0.039 0.000 2.488 95 D HA 0.370 5.011 4.640 0.001 0.000 0.238 95 D C 0.776 177.103 176.300 0.045 0.000 1.138 95 D CA 0.188 54.213 54.000 0.042 0.000 0.873 95 D CB 1.447 42.274 40.800 0.044 0.000 1.183 95 D HN 0.207 nan 8.370 nan 0.000 0.458 96 V N 4.132 124.074 119.914 0.047 0.000 2.408 96 V HA 0.231 4.351 4.120 0.001 0.000 0.267 96 V C 0.529 176.651 176.094 0.047 0.000 1.047 96 V CA -0.512 61.815 62.300 0.045 0.000 0.937 96 V CB 0.834 32.691 31.823 0.057 0.000 0.999 96 V HN 0.391 nan 8.190 nan 0.000 0.472 97 I N 5.953 126.542 120.570 0.032 0.000 2.433 97 I HA 0.554 4.724 4.170 0.001 0.000 0.292 97 I C -1.017 175.098 176.117 -0.003 0.000 1.001 97 I CA -0.949 60.375 61.300 0.039 0.000 1.119 97 I CB 1.725 39.758 38.000 0.056 0.000 1.289 97 I HN 0.558 nan 8.210 nan 0.000 0.438 98 L N 8.954 130.184 121.223 0.012 0.000 2.282 98 L HA 0.526 4.867 4.340 0.001 0.000 0.288 98 L C -0.981 175.914 176.870 0.041 0.000 1.033 98 L CA -0.292 54.527 54.840 -0.034 0.000 0.807 98 L CB 1.107 43.155 42.059 -0.018 0.000 1.209 98 L HN 0.383 nan 8.230 nan 0.000 0.423 99 I N 5.094 125.678 120.570 0.023 0.000 2.304 99 I HA 0.315 4.485 4.170 0.001 0.000 0.291 99 I C 0.900 177.083 176.117 0.110 0.000 1.018 99 I CA -0.301 61.056 61.300 0.096 0.000 1.260 99 I CB 0.854 38.880 38.000 0.043 0.000 1.390 99 I HN 0.764 nan 8.210 nan 0.000 0.475 100 G N 5.309 114.197 108.800 0.146 0.000 2.444 100 G HA2 0.123 4.084 3.960 0.001 0.000 0.303 100 G HA3 0.123 4.084 3.960 0.001 0.000 0.303 100 G C -0.250 174.746 174.900 0.161 0.000 1.032 100 G CA -0.221 44.952 45.100 0.121 0.000 1.137 100 G HN 0.757 nan 8.290 nan 0.000 0.430 101 H N 1.941 121.045 119.070 0.057 0.000 2.705 101 H HA 0.390 4.946 4.556 0.001 0.000 0.291 101 H C 1.042 176.404 175.328 0.057 0.000 1.085 101 H CA -0.126 55.956 56.048 0.057 0.000 1.357 101 H CB 1.011 30.788 29.762 0.025 0.000 1.419 101 H HN 0.362 nan 8.280 nan 0.000 0.462 102 T N 1.454 116.075 114.554 0.112 0.000 3.200 102 T HA 0.512 4.862 4.350 0.001 0.000 0.284 102 T C 0.691 175.459 174.700 0.115 0.000 1.009 102 T CA -0.001 62.186 62.100 0.144 0.000 0.907 102 T CB 0.417 69.339 68.868 0.091 0.000 1.120 102 T HN 0.767 nan 8.240 nan 0.000 0.534 103 G N 0.805 109.577 108.800 -0.046 0.000 2.352 103 G HA2 0.161 4.122 3.960 0.001 0.000 0.283 103 G HA3 0.161 4.122 3.960 0.001 0.000 0.283 103 G C -0.006 174.693 174.900 -0.335 0.000 1.308 103 G CA 0.055 45.124 45.100 -0.053 0.000 0.892 103 G HN 0.192 nan 8.290 nan 0.000 0.504 104 H N -0.631 118.238 119.070 -0.335 0.000 2.400 104 H HA -0.136 4.420 4.556 0.001 0.000 0.295 104 H C 2.180 177.167 175.328 -0.568 0.000 1.118 104 H CA 3.221 58.965 56.048 -0.507 0.000 1.256 104 H CB -0.158 29.162 29.762 -0.736 0.000 1.365 104 H HN 0.499 nan 8.280 nan 0.000 0.502 105 W N -0.016 121.138 121.300 -0.243 0.000 2.465 105 W HA 0.072 4.734 4.660 0.003 0.000 0.268 105 W C 2.778 179.129 176.519 -0.280 0.000 1.242 105 W CA 0.664 57.864 57.345 -0.242 0.000 1.248 105 W CB -0.354 29.079 29.460 -0.045 0.000 1.118 105 W HN 0.320 nan 8.180 nan 0.000 0.587 106 G N 0.345 108.986 108.800 -0.265 0.000 2.408 106 G HA2 -0.240 3.721 3.960 0.001 0.000 0.217 106 G HA3 -0.240 3.721 3.960 0.001 0.000 0.217 106 G C 1.209 175.983 174.900 -0.210 0.000 1.150 106 G CA 1.360 46.290 45.100 -0.283 0.000 0.776 106 G HN 0.137 nan 8.290 nan 0.000 0.542 107 D N 0.254 120.471 120.400 -0.306 0.000 2.117 107 D HA -0.062 4.579 4.640 0.001 0.000 0.198 107 D C 2.507 178.661 176.300 -0.243 0.000 0.982 107 D CA 0.775 54.668 54.000 -0.178 0.000 0.828 107 D CB -0.066 40.638 40.800 -0.160 0.000 0.967 107 D HN 0.212 nan 8.370 nan 0.000 0.464 108 R N 1.108 121.366 120.500 -0.403 0.000 2.075 108 R HA -0.093 4.247 4.340 0.001 0.000 0.232 108 R C 2.378 178.590 176.300 -0.147 0.000 1.126 108 R CA 1.733 57.685 56.100 -0.246 0.000 0.963 108 R CB -0.262 29.909 30.300 -0.214 0.000 0.858 108 R HN 0.148 nan 8.270 nan 0.000 0.435 109 S N -0.085 115.480 115.700 -0.226 0.000 2.368 109 S HA -0.100 4.370 4.470 0.001 0.000 0.225 109 S C 2.210 176.647 174.600 -0.272 0.000 1.030 109 S CA 0.916 58.870 58.200 -0.410 0.000 0.999 109 S CB -0.576 62.010 63.200 -1.024 0.000 0.844 109 S HN 0.402 nan 8.310 nan 0.000 0.459 110 A N 2.347 125.055 122.820 -0.186 0.000 1.908 110 A HA -0.164 4.156 4.320 0.001 0.000 0.218 110 A C 1.997 179.535 177.584 -0.077 0.000 1.181 110 A CA 1.968 53.943 52.037 -0.103 0.000 0.627 110 A CB -1.180 17.787 19.000 -0.055 0.000 0.818 110 A HN 0.603 nan 8.150 nan 0.000 0.445 111 D N -0.339 120.012 120.400 -0.083 0.000 2.087 111 D HA -0.186 4.454 4.640 0.001 0.000 0.192 111 D C 2.000 178.256 176.300 -0.072 0.000 0.993 111 D CA 2.015 55.976 54.000 -0.065 0.000 0.828 111 D CB -0.351 40.413 40.800 -0.060 0.000 0.968 111 D HN 0.450 nan 8.370 nan 0.000 0.448 112 M N 0.114 119.672 119.600 -0.071 0.000 2.080 112 M HA -0.155 4.326 4.480 0.001 0.000 0.260 112 M C 2.410 178.706 176.300 -0.008 0.000 1.068 112 M CA 1.778 57.032 55.300 -0.078 0.000 1.109 112 M CB -0.354 32.251 32.600 0.008 0.000 1.342 112 M HN 0.137 nan 8.290 nan 0.000 0.405 113 A N -0.054 122.785 122.820 0.032 0.000 1.908 113 A HA -0.199 4.121 4.320 0.001 0.000 0.218 113 A C 2.246 179.873 177.584 0.072 0.000 1.181 113 A CA 2.402 54.497 52.037 0.096 0.000 0.627 113 A CB -1.261 17.752 19.000 0.022 0.000 0.818 113 A HN 0.580 nan 8.150 nan 0.000 0.445 114 T N -1.374 113.184 114.554 0.007 0.000 2.821 114 T HA -0.157 4.193 4.350 0.001 0.000 0.267 114 T C 1.975 176.669 174.700 -0.011 0.000 1.046 114 T CA 1.439 63.541 62.100 0.003 0.000 1.139 114 T CB -0.383 68.479 68.868 -0.010 0.000 0.871 114 T HN 0.538 nan 8.240 nan 0.000 0.454 115 R N -0.686 119.769 120.500 -0.075 0.000 2.139 115 R HA -0.078 4.263 4.340 0.001 0.000 0.243 115 R C 1.915 178.141 176.300 -0.122 0.000 1.145 115 R CA 1.695 57.706 56.100 -0.148 0.000 0.976 115 R CB -0.435 29.696 30.300 -0.282 0.000 0.866 115 R HN 0.477 nan 8.270 nan 0.000 0.449 116 Y N -0.678 119.647 120.300 0.041 0.000 2.529 116 Y HA 0.151 4.702 4.550 0.002 0.000 0.290 116 Y C 1.609 177.534 175.900 0.041 0.000 1.177 116 Y CA 0.676 58.809 58.100 0.054 0.000 1.305 116 Y CB 0.383 38.881 38.460 0.064 0.000 1.047 116 Y HN 0.305 nan 8.280 nan 0.000 0.522 117 G N -0.691 108.198 108.800 0.150 0.000 2.157 117 G HA2 -0.152 3.809 3.960 0.001 0.000 0.239 117 G HA3 -0.152 3.809 3.960 0.001 0.000 0.239 117 G C 0.443 175.392 174.900 0.081 0.000 0.982 117 G CA -0.115 45.043 45.100 0.097 0.000 0.650 117 G HN 0.600 nan 8.290 nan 0.000 0.527 118 A N -0.149 122.726 122.820 0.091 0.000 2.346 118 A HA 0.546 4.866 4.320 0.001 0.000 0.252 118 A C 0.337 177.947 177.584 0.043 0.000 1.089 118 A CA 0.530 52.607 52.037 0.067 0.000 0.797 118 A CB 0.463 19.507 19.000 0.074 0.000 1.047 118 A HN 0.471 nan 8.150 nan 0.000 0.494 119 D N 1.290 121.711 120.400 0.036 0.000 2.441 119 D HA 0.372 5.012 4.640 0.001 0.000 0.221 119 D C -0.765 175.541 176.300 0.011 0.000 1.156 119 D CA -0.017 53.998 54.000 0.026 0.000 0.896 119 D CB 0.346 41.165 40.800 0.032 0.000 1.028 119 D HN 0.104 nan 8.370 nan 0.000 0.509 120 V N 5.644 125.557 119.914 -0.002 0.000 2.407 120 V HA 0.459 4.579 4.120 0.001 0.000 0.278 120 V C 0.514 176.570 176.094 -0.064 0.000 1.037 120 V CA -0.679 61.605 62.300 -0.026 0.000 0.900 120 V CB 1.088 32.898 31.823 -0.022 0.000 0.983 120 V HN 0.358 nan 8.190 nan 0.000 0.459 121 R N 3.240 123.660 120.500 -0.133 0.000 2.711 121 R HA 0.765 5.106 4.340 0.001 0.000 0.284 121 R C -1.039 175.121 176.300 -0.233 0.000 0.968 121 R CA -0.806 55.121 56.100 -0.288 0.000 0.924 121 R CB 2.273 32.151 30.300 -0.704 0.000 1.162 121 R HN 0.480 nan 8.270 nan 0.000 0.465 122 V N 1.873 121.672 119.914 -0.191 0.000 2.588 122 V HA 0.514 4.635 4.120 0.001 0.000 0.304 122 V C -1.136 174.934 176.094 -0.039 0.000 1.042 122 V CA -0.820 61.437 62.300 -0.073 0.000 0.877 122 V CB 2.170 33.983 31.823 -0.017 0.000 0.996 122 V HN 0.485 nan 8.190 nan 0.000 0.425 123 V N 6.943 126.864 119.914 0.011 0.000 2.448 123 V HA 0.649 4.769 4.120 0.001 0.000 0.295 123 V C -0.347 175.779 176.094 0.053 0.000 1.025 123 V CA -0.605 61.720 62.300 0.043 0.000 0.859 123 V CB 1.767 33.629 31.823 0.065 0.000 0.988 123 V HN 1.028 nan 8.190 nan 0.000 0.431 124 K N 4.269 124.677 120.400 0.013 0.000 2.159 124 K HA 0.608 4.929 4.320 0.001 0.000 0.266 124 K C 0.312 176.927 176.600 0.024 0.000 0.975 124 K CA -0.268 56.015 56.287 -0.006 0.000 0.865 124 K CB 1.439 33.853 32.500 -0.144 0.000 1.087 124 K HN 0.924 nan 8.250 nan 0.000 0.446 125 S N 2.708 118.449 115.700 0.068 0.000 2.589 125 S HA 0.157 4.628 4.470 0.001 0.000 0.265 125 S C -0.165 174.450 174.600 0.025 0.000 1.342 125 S CA -0.515 57.715 58.200 0.050 0.000 1.005 125 S CB 0.526 63.770 63.200 0.073 0.000 0.909 125 S HN 0.537 nan 8.310 nan 0.000 0.555 126 K N 0.361 120.766 120.400 0.009 0.000 2.319 126 K HA 0.207 4.528 4.320 0.001 0.000 0.265 126 K C -0.025 176.572 176.600 -0.006 0.000 1.000 126 K CA -0.467 55.816 56.287 -0.008 0.000 0.943 126 K CB 0.460 32.948 32.500 -0.020 0.000 0.950 126 K HN 0.497 nan 8.250 nan 0.000 0.485 127 V N 2.644 122.545 119.914 -0.023 0.000 2.584 127 V HA 0.046 4.166 4.120 0.001 0.000 0.303 127 V C 1.138 177.161 176.094 -0.118 0.000 1.035 127 V CA 1.817 64.093 62.300 -0.042 0.000 1.172 127 V CB -0.453 31.333 31.823 -0.061 0.000 0.896 127 V HN 1.036 nan 8.190 nan 0.000 0.486 128 G N 4.052 112.785 108.800 -0.112 0.000 2.166 128 G HA2 -0.254 3.707 3.960 0.001 0.000 0.260 128 G HA3 -0.254 3.707 3.960 0.001 0.000 0.260 128 G C 0.106 174.972 174.900 -0.057 0.000 0.986 128 G CA 0.767 45.764 45.100 -0.173 0.000 0.683 128 G HN 0.907 nan 8.290 nan 0.000 0.527 129 Q N -0.362 119.430 119.800 -0.014 0.000 2.416 129 Q HA 0.649 4.990 4.340 0.001 0.000 0.279 129 Q C 0.403 176.413 176.000 0.017 0.000 1.101 129 Q CA -0.248 55.550 55.803 -0.009 0.000 0.830 129 Q CB 1.878 30.602 28.738 -0.023 0.000 1.402 129 Q HN 0.518 nan 8.270 nan 0.000 0.445 130 S N 0.119 115.821 115.700 0.004 0.000 2.645 130 S HA 0.464 4.935 4.470 0.001 0.000 0.266 130 S C 0.041 174.641 174.600 0.001 0.000 1.258 130 S CA -0.758 57.444 58.200 0.004 0.000 0.990 130 S CB 0.382 63.572 63.200 -0.017 0.000 0.967 130 S HN 0.461 nan 8.310 nan 0.000 0.556 131 L N 2.444 123.667 121.223 0.001 0.000 2.380 131 L HA 0.295 4.636 4.340 0.001 0.000 0.273 131 L C 1.038 177.894 176.870 -0.023 0.000 1.138 131 L CA -0.434 54.405 54.840 -0.002 0.000 0.832 131 L CB 0.965 43.028 42.059 0.007 0.000 1.124 131 L HN 0.959 nan 8.230 nan 0.000 0.454 132 S N 2.812 118.499 115.700 -0.022 0.000 2.632 132 S HA 0.203 4.673 4.470 0.001 0.000 0.267 132 S C 1.068 175.647 174.600 -0.035 0.000 1.276 132 S CA -0.788 57.393 58.200 -0.033 0.000 0.998 132 S CB 1.122 64.305 63.200 -0.027 0.000 0.953 132 S HN 0.690 nan 8.310 nan 0.000 0.547 133 L N 0.318 121.514 121.223 -0.046 0.000 2.046 133 L HA -0.131 4.210 4.340 0.001 0.000 0.208 133 L C 1.703 178.558 176.870 -0.026 0.000 1.077 133 L CA 1.955 56.768 54.840 -0.045 0.000 0.747 133 L CB -0.810 41.217 42.059 -0.055 0.000 0.896 133 L HN 0.742 nan 8.230 nan 0.000 0.432 134 D N 0.027 120.414 120.400 -0.022 0.000 2.123 134 D HA -0.225 4.416 4.640 0.001 0.000 0.196 134 D C 2.066 178.360 176.300 -0.010 0.000 0.992 134 D CA 1.297 55.289 54.000 -0.014 0.000 0.833 134 D CB -0.035 40.756 40.800 -0.015 0.000 0.954 134 D HN 0.433 nan 8.370 nan 0.000 0.455 135 E N -0.061 120.133 120.200 -0.009 0.000 2.077 135 E HA -0.111 4.239 4.350 0.001 0.000 0.193 135 E C 2.326 178.930 176.600 0.008 0.000 0.989 135 E CA 0.478 56.877 56.400 -0.000 0.000 0.800 135 E CB -0.022 29.679 29.700 0.001 0.000 0.746 135 E HN 0.320 nan 8.360 nan 0.000 0.452 136 I N 0.595 121.166 120.570 0.002 0.000 2.202 136 I HA -0.270 3.901 4.170 0.001 0.000 0.242 136 I C 2.716 178.838 176.117 0.009 0.000 1.091 136 I CA 1.005 62.309 61.300 0.008 0.000 1.368 136 I CB -0.231 37.764 38.000 -0.008 0.000 1.058 136 I HN 0.017 nan 8.210 nan 0.000 0.410 137 R N 1.066 121.567 120.500 0.002 0.000 2.083 137 R HA -0.222 4.118 4.340 0.001 0.000 0.237 137 R C 1.897 178.183 176.300 -0.023 0.000 1.137 137 R CA 2.205 58.306 56.100 0.001 0.000 0.951 137 R CB -0.198 30.109 30.300 0.012 0.000 0.851 137 R HN 0.297 nan 8.270 nan 0.000 0.434 138 D N 0.007 120.397 120.400 -0.015 0.000 2.144 138 D HA -0.141 4.500 4.640 0.001 0.000 0.199 138 D C 1.689 177.974 176.300 -0.024 0.000 0.984 138 D CA 1.571 55.556 54.000 -0.026 0.000 0.834 138 D CB -0.271 40.518 40.800 -0.017 0.000 0.955 138 D HN 0.426 nan 8.370 nan 0.000 0.465 139 A N 0.526 123.358 122.820 0.021 0.000 1.898 139 A HA -0.070 4.251 4.320 0.001 0.000 0.216 139 A C 2.370 180.021 177.584 0.112 0.000 1.181 139 A CA 0.678 52.778 52.037 0.105 0.000 0.620 139 A CB -0.728 18.360 19.000 0.146 0.000 0.819 139 A HN 0.189 nan 8.150 nan 0.000 0.442 140 L N -1.193 120.050 121.223 0.033 0.000 2.042 140 L HA -0.208 4.133 4.340 0.001 0.000 0.210 140 L C 2.555 179.360 176.870 -0.109 0.000 1.076 140 L CA 1.084 55.911 54.840 -0.021 0.000 0.749 140 L CB -0.482 41.537 42.059 -0.066 0.000 0.893 140 L HN 0.363 nan 8.230 nan 0.000 0.432 141 L N -0.639 120.496 121.223 -0.148 0.000 2.056 141 L HA -0.189 4.151 4.340 0.001 0.000 0.207 141 L C 2.334 179.121 176.870 -0.138 0.000 1.078 141 L CA 1.403 56.139 54.840 -0.174 0.000 0.749 141 L CB -0.308 41.666 42.059 -0.141 0.000 0.901 141 L HN 0.093 nan 8.230 nan 0.000 0.433 142 I N -0.971 119.500 120.570 -0.166 0.000 2.179 142 I HA -0.286 3.885 4.170 0.001 0.000 0.242 142 I C 2.278 178.203 176.117 -0.321 0.000 1.088 142 I CA 1.738 62.864 61.300 -0.291 0.000 1.357 142 I CB -1.344 36.377 38.000 -0.465 0.000 1.051 142 I HN 0.390 nan 8.210 nan 0.000 0.409 143 H N 0.380 119.432 119.070 -0.030 0.000 2.553 143 H HA 0.130 4.687 4.556 0.001 0.000 0.276 143 H C 0.199 175.521 175.328 -0.011 0.000 0.979 143 H CA -0.122 55.918 56.048 -0.014 0.000 1.268 143 H CB 0.182 29.943 29.762 -0.002 0.000 1.450 143 H HN 0.067 nan 8.280 nan 0.000 0.527 144 K N 1.071 121.512 120.400 0.069 0.000 3.451 144 K HA -0.125 4.196 4.320 0.001 0.000 0.273 144 K C -2.704 173.940 176.600 0.073 0.000 0.944 144 K CA 0.163 56.474 56.287 0.040 0.000 0.734 144 K CB -1.013 31.499 32.500 0.019 0.000 1.437 144 K HN 0.411 nan 8.250 nan 0.000 0.454 145 P HA 0.043 nan 4.420 nan 0.000 0.276 145 P C 0.435 177.784 177.300 0.082 0.000 1.244 145 P CA -0.323 62.825 63.100 0.081 0.000 0.801 145 P CB 1.536 33.280 31.700 0.074 0.000 1.006 146 S N 0.183 115.930 115.700 0.078 0.000 2.503 146 S HA 0.144 4.614 4.470 0.001 0.000 0.217 146 S C 0.707 175.364 174.600 0.095 0.000 0.999 146 S CA 0.078 58.328 58.200 0.083 0.000 0.914 146 S CB -0.363 62.878 63.200 0.069 0.000 0.782 146 S HN 0.472 nan 8.310 nan 0.000 0.520 147 V N 0.680 120.651 119.914 0.094 0.000 2.841 147 V HA 0.799 4.919 4.120 0.001 0.000 0.310 147 V C -1.591 174.567 176.094 0.107 0.000 1.090 147 V CA -1.191 61.174 62.300 0.110 0.000 0.930 147 V CB 1.926 33.827 31.823 0.129 0.000 1.014 147 V HN 0.357 nan 8.190 nan 0.000 0.425 148 L N 6.166 127.450 121.223 0.102 0.000 2.322 148 L HA 0.754 5.095 4.340 0.001 0.000 0.281 148 L C -1.372 175.573 176.870 0.125 0.000 1.014 148 L CA -0.324 54.574 54.840 0.096 0.000 0.815 148 L CB 1.567 43.655 42.059 0.048 0.000 1.247 148 L HN 0.774 nan 8.230 nan 0.000 0.421 149 F N 5.852 125.806 119.950 0.007 0.000 2.449 149 F HA 0.718 5.247 4.527 0.003 0.000 0.342 149 F C -1.440 174.351 175.800 -0.014 0.000 1.127 149 F CA -0.570 57.432 58.000 0.003 0.000 0.975 149 F CB 1.104 40.118 39.000 0.023 0.000 1.146 149 F HN 0.379 nan 8.300 nan 0.000 0.444 150 L N 4.335 125.329 121.223 -0.381 0.000 2.354 150 L HA 0.580 4.921 4.340 0.001 0.000 0.264 150 L C -0.476 176.161 176.870 -0.389 0.000 1.008 150 L CA -0.913 53.797 54.840 -0.217 0.000 0.819 150 L CB 2.560 44.516 42.059 -0.170 0.000 1.339 150 L HN 0.440 nan 8.230 nan 0.000 0.420 151 T N 0.386 114.857 114.554 -0.137 0.000 2.756 151 T HA 0.131 4.482 4.350 0.001 0.000 0.290 151 T C 0.585 175.191 174.700 -0.157 0.000 0.985 151 T CA -0.250 61.759 62.100 -0.152 0.000 0.955 151 T CB 1.694 70.591 68.868 0.048 0.000 0.930 151 T HN 0.626 nan 8.240 nan 0.000 0.451 152 Q N 3.186 122.845 119.800 -0.234 0.000 2.050 152 Q HA -0.008 4.333 4.340 0.001 0.000 0.202 152 Q C 0.943 176.872 176.000 -0.119 0.000 0.980 152 Q CA 1.112 56.811 55.803 -0.173 0.000 0.840 152 Q CB -0.006 28.615 28.738 -0.195 0.000 0.898 152 Q HN 0.747 nan 8.270 nan 0.000 0.424 153 G N 1.364 110.077 108.800 -0.144 0.000 2.671 153 G HA2 0.147 4.108 3.960 0.001 0.000 0.318 153 G HA3 0.147 4.108 3.960 0.001 0.000 0.318 153 G C -1.652 173.219 174.900 -0.048 0.000 1.250 153 G CA -0.520 44.529 45.100 -0.085 0.000 1.028 153 G HN 0.168 nan 8.290 nan 0.000 0.501 154 D N 2.545 122.975 120.400 0.051 0.000 2.365 154 D HA 0.090 4.731 4.640 0.001 0.000 0.237 154 D C 1.633 178.064 176.300 0.218 0.000 1.190 154 D CA -0.207 53.915 54.000 0.204 0.000 0.867 154 D CB 1.249 42.181 40.800 0.220 0.000 1.050 154 D HN 0.316 nan 8.370 nan 0.000 0.491 155 S N 1.701 117.585 115.700 0.306 0.000 2.515 155 S HA -0.155 4.316 4.470 0.001 0.000 0.231 155 S C 1.836 176.552 174.600 0.193 0.000 0.987 155 S CA 0.856 59.198 58.200 0.236 0.000 0.936 155 S CB -0.105 63.241 63.200 0.243 0.000 0.766 155 S HN 0.422 nan 8.310 nan 0.000 0.528 156 S N 2.099 117.919 115.700 0.200 0.000 2.395 156 S HA -0.079 4.392 4.470 0.001 0.000 0.225 156 S C 1.874 176.432 174.600 -0.069 0.000 1.027 156 S CA 1.089 59.282 58.200 -0.011 0.000 0.965 156 S CB -1.114 62.025 63.200 -0.103 0.000 0.812 156 S HN 0.746 nan 8.310 nan 0.000 0.482 157 T N -3.279 111.289 114.554 0.022 0.000 3.001 157 T HA 0.509 4.859 4.350 0.001 0.000 0.251 157 T C 1.466 176.232 174.700 0.111 0.000 1.040 157 T CA 0.467 62.591 62.100 0.041 0.000 0.985 157 T CB -0.077 68.906 68.868 0.191 0.000 1.011 157 T HN 1.230 nan 8.240 nan 0.000 0.509 158 G N 1.130 109.983 108.800 0.087 0.000 2.198 158 G HA2 -0.179 3.782 3.960 0.001 0.000 0.257 158 G HA3 -0.179 3.782 3.960 0.001 0.000 0.257 158 G C -0.104 174.855 174.900 0.100 0.000 1.042 158 G CA 0.066 45.222 45.100 0.093 0.000 0.791 158 G HN 0.711 nan 8.290 nan 0.000 0.502 159 V N 0.644 120.616 119.914 0.095 0.000 2.417 159 V HA 0.646 4.767 4.120 0.001 0.000 0.291 159 V C 0.322 176.440 176.094 0.041 0.000 1.024 159 V CA -0.960 61.384 62.300 0.073 0.000 0.861 159 V CB 1.719 33.594 31.823 0.087 0.000 0.985 159 V HN 0.450 nan 8.190 nan 0.000 0.436 160 L N 4.923 126.160 121.223 0.023 0.000 2.265 160 L HA 0.542 4.883 4.340 0.001 0.000 0.288 160 L C -0.070 176.788 176.870 -0.020 0.000 1.058 160 L CA -0.031 54.808 54.840 -0.002 0.000 0.809 160 L CB 1.355 43.417 42.059 0.005 0.000 1.179 160 L HN 0.765 nan 8.230 nan 0.000 0.429 161 Q N 3.600 123.375 119.800 -0.041 0.000 2.294 161 Q HA 0.536 4.877 4.340 0.001 0.000 0.257 161 Q C 0.034 175.971 176.000 -0.106 0.000 0.955 161 Q CA -0.017 55.749 55.803 -0.063 0.000 0.936 161 Q CB 1.352 30.051 28.738 -0.065 0.000 1.188 161 Q HN 0.842 nan 8.270 nan 0.000 0.420 162 G N 3.616 112.342 108.800 -0.124 0.000 2.441 162 G HA2 0.333 4.294 3.960 0.001 0.000 0.243 162 G HA3 0.333 4.294 3.960 0.001 0.000 0.243 162 G C -0.068 174.666 174.900 -0.277 0.000 1.281 162 G CA -0.347 44.631 45.100 -0.203 0.000 0.854 162 G HN 0.787 nan 8.290 nan 0.000 0.560 163 L N 0.862 121.796 121.223 -0.482 0.000 2.920 163 L HA 0.219 4.559 4.340 0.001 0.000 0.257 163 L C 0.858 177.331 176.870 -0.662 0.000 1.150 163 L CA -0.036 54.499 54.840 -0.509 0.000 0.959 163 L CB 0.253 42.062 42.059 -0.417 0.000 1.321 163 L HN 0.500 nan 8.230 nan 0.000 0.555 164 E N 1.132 120.851 120.200 -0.801 0.000 2.417 164 E HA 0.200 4.551 4.350 0.001 0.000 0.261 164 E C 1.057 177.450 176.600 -0.345 0.000 1.000 164 E CA 0.754 56.741 56.400 -0.689 0.000 0.919 164 E CB 0.588 29.963 29.700 -0.541 0.000 0.955 164 E HN 0.335 nan 8.360 nan 0.000 0.455 165 G N 2.192 110.846 108.800 -0.243 0.000 2.225 165 G HA2 -0.373 3.588 3.960 0.001 0.000 0.254 165 G HA3 -0.373 3.588 3.960 0.001 0.000 0.254 165 G C 0.924 175.745 174.900 -0.131 0.000 0.988 165 G CA 0.450 45.465 45.100 -0.141 0.000 0.625 165 G HN 0.569 nan 8.290 nan 0.000 0.527 166 V N 1.108 120.925 119.914 -0.163 0.000 2.407 166 V HA 0.321 4.442 4.120 0.001 0.000 0.245 166 V C 2.590 178.589 176.094 -0.159 0.000 1.041 166 V CA 2.559 64.778 62.300 -0.135 0.000 1.040 166 V CB -0.760 30.987 31.823 -0.127 0.000 0.671 166 V HN 1.019 nan 8.190 nan 0.000 0.455 167 G N -0.206 108.483 108.800 -0.185 0.000 2.440 167 G HA2 -0.227 3.734 3.960 0.001 0.000 0.218 167 G HA3 -0.227 3.734 3.960 0.001 0.000 0.218 167 G C 1.799 176.392 174.900 -0.510 0.000 1.154 167 G CA 1.263 46.156 45.100 -0.346 0.000 0.767 167 G HN 0.898 nan 8.290 nan 0.000 0.552 168 A N 0.428 123.120 122.820 -0.213 0.000 1.883 168 A HA 0.021 4.341 4.320 0.001 0.000 0.217 168 A C 2.373 179.899 177.584 -0.097 0.000 1.186 168 A CA 1.766 53.746 52.037 -0.096 0.000 0.624 168 A CB -0.514 18.469 19.000 -0.028 0.000 0.822 168 A HN 0.447 nan 8.150 nan 0.000 0.444 169 L N -0.108 121.060 121.223 -0.092 0.000 2.012 169 L HA -0.189 4.152 4.340 0.001 0.000 0.210 169 L C 2.536 179.409 176.870 0.004 0.000 1.073 169 L CA 2.194 57.013 54.840 -0.035 0.000 0.748 169 L CB -0.964 41.099 42.059 0.007 0.000 0.891 169 L HN 0.487 nan 8.230 nan 0.000 0.431 170 C N -0.499 118.767 119.300 -0.058 0.000 2.398 170 C HA -0.207 4.253 4.460 0.001 0.000 0.276 170 C C 2.653 177.686 174.990 0.071 0.000 1.222 170 C CA 0.943 59.957 59.018 -0.006 0.000 1.746 170 C CB -1.469 26.205 27.740 -0.110 0.000 2.039 170 C HN 0.636 nan 8.230 nan 0.000 0.470 171 H N 0.265 119.351 119.070 0.027 0.000 2.457 171 H HA -0.088 4.468 4.556 -0.000 0.000 0.294 171 H C 2.199 177.506 175.328 -0.035 0.000 1.064 171 H CA 1.194 57.250 56.048 0.013 0.000 1.330 171 H CB -0.714 29.057 29.762 0.015 0.000 1.395 171 H HN 0.637 nan 8.280 nan 0.000 0.541 172 Q N -0.169 119.625 119.800 -0.010 0.000 2.291 172 Q HA -0.109 4.232 4.340 0.001 0.000 0.206 172 Q C 0.575 176.375 176.000 -0.334 0.000 0.976 172 Q CA 1.111 56.783 55.803 -0.218 0.000 0.875 172 Q CB 0.064 28.582 28.738 -0.367 0.000 0.927 172 Q HN 0.677 nan 8.270 nan 0.000 0.450 173 H N -1.112 117.998 119.070 0.065 0.000 2.475 173 H HA 0.247 4.804 4.556 0.002 0.000 0.276 173 H C -0.746 174.623 175.328 0.068 0.000 1.126 173 H CA -0.475 55.606 56.048 0.055 0.000 1.023 173 H CB 0.196 29.983 29.762 0.041 0.000 1.669 173 H HN 0.231 nan 8.280 nan 0.000 0.573 174 N N 0.153 118.945 118.700 0.154 0.000 2.740 174 N HA -0.214 4.527 4.740 0.001 0.000 0.248 174 N C -1.027 174.568 175.510 0.142 0.000 1.062 174 N CA 0.510 53.637 53.050 0.128 0.000 0.704 174 N CB -1.272 37.273 38.487 0.097 0.000 0.968 174 N HN 0.348 nan 8.380 nan 0.000 0.547 175 C N 0.764 120.172 119.300 0.181 0.000 2.455 175 C HA 0.634 5.095 4.460 0.001 0.000 0.320 175 C C 0.068 175.183 174.990 0.208 0.000 1.226 175 C CA -0.917 58.198 59.018 0.162 0.000 1.569 175 C CB 0.505 28.329 27.740 0.139 0.000 2.200 175 C HN 0.336 nan 8.230 nan 0.000 0.491 176 L N 4.641 125.967 121.223 0.172 0.000 2.375 176 L HA 0.521 4.862 4.340 0.001 0.000 0.271 176 L C -0.294 176.650 176.870 0.124 0.000 1.107 176 L CA -0.575 54.380 54.840 0.191 0.000 0.806 176 L CB 1.166 43.321 42.059 0.159 0.000 1.146 176 L HN 0.504 nan 8.230 nan 0.000 0.447 177 L N 4.091 125.372 121.223 0.098 0.000 2.305 177 L HA 0.549 4.890 4.340 0.001 0.000 0.284 177 L C -0.600 176.247 176.870 -0.038 0.000 1.013 177 L CA 0.042 54.881 54.840 -0.001 0.000 0.819 177 L CB 1.139 43.157 42.059 -0.068 0.000 1.227 177 L HN 0.324 nan 8.230 nan 0.000 0.417 178 I N 5.644 126.156 120.570 -0.097 0.000 2.377 178 I HA 0.529 4.699 4.170 0.001 0.000 0.293 178 I C -0.816 174.996 176.117 -0.508 0.000 0.987 178 I CA -0.898 60.277 61.300 -0.209 0.000 1.185 178 I CB 1.907 39.878 38.000 -0.049 0.000 1.341 178 I HN 0.256 nan 8.210 nan 0.000 0.455 179 V N 4.536 124.133 119.914 -0.529 0.000 2.531 179 V HA 0.242 4.363 4.120 0.001 0.000 0.301 179 V C -0.442 175.160 176.094 -0.820 0.000 1.034 179 V CA -0.688 61.226 62.300 -0.643 0.000 0.865 179 V CB 2.077 33.641 31.823 -0.433 0.000 0.995 179 V HN 0.667 nan 8.190 nan 0.000 0.424 180 D N 3.463 123.313 120.400 -0.917 0.000 2.317 180 D HA 0.190 4.830 4.640 0.001 0.000 0.252 180 D C 0.743 176.575 176.300 -0.779 0.000 1.174 180 D CA 0.068 53.409 54.000 -1.099 0.000 0.866 180 D CB 1.890 42.305 40.800 -0.643 0.000 1.127 180 D HN 0.744 nan 8.370 nan 0.000 0.467 181 T N 0.494 114.562 114.554 -0.810 0.000 3.296 181 T HA 0.129 4.480 4.350 0.001 0.000 0.285 181 T C 1.589 176.035 174.700 -0.423 0.000 1.014 181 T CA -0.319 61.460 62.100 -0.535 0.000 0.920 181 T CB -0.018 68.533 68.868 -0.528 0.000 1.143 181 T HN 0.126 nan 8.240 nan 0.000 0.522 182 V N 1.417 121.057 119.914 -0.455 0.000 2.287 182 V HA -0.076 4.044 4.120 0.001 0.000 0.248 182 V C 3.019 178.970 176.094 -0.239 0.000 1.053 182 V CA 2.300 64.417 62.300 -0.305 0.000 1.027 182 V CB -0.992 30.637 31.823 -0.322 0.000 0.646 182 V HN 0.758 nan 8.190 nan 0.000 0.447 183 A N -0.269 122.395 122.820 -0.261 0.000 2.147 183 A HA 0.011 4.332 4.320 0.001 0.000 0.211 183 A C 2.309 179.799 177.584 -0.156 0.000 1.160 183 A CA 1.209 53.143 52.037 -0.171 0.000 0.781 183 A CB -0.169 18.750 19.000 -0.135 0.000 0.842 183 A HN 0.636 nan 8.150 nan 0.000 0.475 184 S N -1.133 114.451 115.700 -0.194 0.000 2.497 184 S HA 0.249 4.720 4.470 0.001 0.000 0.221 184 S C 0.468 174.945 174.600 -0.205 0.000 1.037 184 S CA -0.288 57.807 58.200 -0.175 0.000 0.920 184 S CB -0.603 62.497 63.200 -0.167 0.000 0.800 184 S HN 0.274 nan 8.310 nan 0.000 0.505 185 L N 3.098 124.184 121.223 -0.228 0.000 2.499 185 L HA 0.486 4.827 4.340 0.001 0.000 0.273 185 L C 1.329 178.061 176.870 -0.230 0.000 1.195 185 L CA 1.734 56.438 54.840 -0.228 0.000 0.882 185 L CB 0.081 42.025 42.059 -0.192 0.000 1.133 185 L HN 0.576 nan 8.230 nan 0.000 0.483 186 G N 2.785 111.438 108.800 -0.245 0.000 2.225 186 G HA2 -0.273 3.688 3.960 0.001 0.000 0.254 186 G HA3 -0.273 3.688 3.960 0.001 0.000 0.254 186 G C 0.775 175.437 174.900 -0.397 0.000 0.988 186 G CA 0.341 45.276 45.100 -0.276 0.000 0.625 186 G HN 1.259 nan 8.290 nan 0.000 0.527 187 G N -0.590 107.998 108.800 -0.354 0.000 3.192 187 G HA2 0.752 4.713 3.960 0.001 0.000 0.239 187 G HA3 0.752 4.713 3.960 0.001 0.000 0.239 187 G C 0.243 175.080 174.900 -0.106 0.000 1.084 187 G CA 1.573 46.506 45.100 -0.279 0.000 0.784 187 G HN 1.818 nan 8.290 nan 0.000 0.540 188 A N -0.115 122.636 122.820 -0.115 0.000 2.589 188 A HA 0.738 5.059 4.320 0.001 0.000 0.296 188 A C -3.167 174.367 177.584 -0.084 0.000 1.062 188 A CA -1.080 50.926 52.037 -0.052 0.000 0.686 188 A CB 1.048 20.030 19.000 -0.031 0.000 1.282 188 A HN -0.034 nan 8.150 nan 0.000 0.404 189 P HA 0.388 nan 4.420 nan 0.000 0.266 189 P C -0.644 176.536 177.300 -0.199 0.000 1.195 189 P CA 0.337 63.386 63.100 -0.084 0.000 0.768 189 P CB 0.326 32.164 31.700 0.230 0.000 0.838 190 M N 4.376 123.515 119.600 -0.768 0.000 2.277 190 M HA 0.506 4.987 4.480 0.001 0.000 0.282 190 M C -2.263 173.143 176.300 -1.489 0.000 1.074 190 M CA -0.585 54.155 55.300 -0.933 0.000 0.954 190 M CB 0.928 33.200 32.600 -0.547 0.000 1.672 190 M HN 0.070 nan 8.290 nan 0.000 0.471 191 F N 5.577 124.714 119.950 -1.354 0.000 2.810 191 F HA 0.378 4.905 4.527 -0.001 0.000 0.373 191 F C 1.002 176.380 175.800 -0.703 0.000 1.174 191 F CA -0.506 56.915 58.000 -0.965 0.000 1.141 191 F CB 1.430 39.774 39.000 -1.093 0.000 1.420 191 F HN 0.763 nan 8.300 nan 0.000 0.518 192 M N 0.799 120.216 119.600 -0.304 0.000 2.065 192 M HA -0.207 4.273 4.480 0.001 0.000 0.259 192 M C 1.219 177.496 176.300 -0.037 0.000 1.069 192 M CA 2.183 57.385 55.300 -0.164 0.000 1.110 192 M CB 0.073 32.577 32.600 -0.160 0.000 1.328 192 M HN 0.455 nan 8.290 nan 0.000 0.405 193 D N -0.542 119.845 120.400 -0.023 0.000 2.103 193 D HA -0.133 4.508 4.640 0.001 0.000 0.199 193 D C 2.014 178.344 176.300 0.050 0.000 0.978 193 D CA 1.026 55.044 54.000 0.030 0.000 0.829 193 D CB -0.462 40.354 40.800 0.025 0.000 0.981 193 D HN 0.352 nan 8.370 nan 0.000 0.464 194 R N -0.120 120.381 120.500 0.002 0.000 2.105 194 R HA -0.133 4.208 4.340 0.001 0.000 0.239 194 R C 1.110 177.541 176.300 0.218 0.000 1.135 194 R CA 1.042 57.157 56.100 0.025 0.000 0.967 194 R CB -0.108 30.113 30.300 -0.132 0.000 0.861 194 R HN 0.235 nan 8.270 nan 0.000 0.442 195 W N 1.082 122.401 121.300 0.032 0.000 3.345 195 W HA 0.172 4.835 4.660 0.005 0.000 0.282 195 W C -0.161 176.348 176.519 -0.018 0.000 1.302 195 W CA -0.186 57.157 57.345 -0.002 0.000 1.724 195 W CB -0.406 29.049 29.460 -0.009 0.000 1.104 195 W HN 0.208 nan 8.180 nan 0.000 0.694 196 E N -0.348 119.979 120.200 0.212 0.000 2.389 196 E HA -0.244 4.107 4.350 0.001 0.000 0.243 196 E C -0.119 176.582 176.600 0.169 0.000 1.154 196 E CA 0.228 56.752 56.400 0.206 0.000 0.723 196 E CB -1.915 27.904 29.700 0.197 0.000 1.261 196 E HN 0.223 nan 8.360 nan 0.000 0.390 197 I N 0.892 121.533 120.570 0.118 0.000 2.395 197 I HA 0.035 4.205 4.170 0.001 0.000 0.289 197 I C 1.456 177.611 176.117 0.064 0.000 1.023 197 I CA -0.047 61.279 61.300 0.043 0.000 1.350 197 I CB 0.753 38.733 38.000 -0.033 0.000 1.409 197 I HN 0.043 nan 8.210 nan 0.000 0.507 198 D N 4.897 125.341 120.400 0.074 0.000 2.338 198 D HA 0.191 4.832 4.640 0.001 0.000 0.208 198 D C 0.327 176.653 176.300 0.043 0.000 0.997 198 D CA 0.550 54.615 54.000 0.109 0.000 0.880 198 D CB 0.769 41.676 40.800 0.178 0.000 0.980 198 D HN 0.554 nan 8.370 nan 0.000 0.509 199 A N 0.590 123.365 122.820 -0.076 0.000 2.488 199 A HA 0.696 5.017 4.320 0.001 0.000 0.298 199 A C -1.167 176.223 177.584 -0.324 0.000 1.044 199 A CA -0.522 51.354 52.037 -0.268 0.000 0.693 199 A CB 2.234 21.120 19.000 -0.190 0.000 1.272 199 A HN 0.064 nan 8.150 nan 0.000 0.402 200 M N 2.036 121.385 119.600 -0.418 0.000 2.465 200 M HA 0.685 5.166 4.480 0.001 0.000 0.284 200 M C -2.142 173.952 176.300 -0.343 0.000 1.212 200 M CA -0.554 54.458 55.300 -0.481 0.000 0.910 200 M CB 2.186 34.375 32.600 -0.685 0.000 1.725 200 M HN 1.052 nan 8.290 nan 0.000 0.477 201 Y N -0.382 119.660 120.300 -0.429 0.000 2.588 201 Y HA 0.937 5.487 4.550 0.001 0.000 0.343 201 Y C -1.300 174.467 175.900 -0.221 0.000 1.065 201 Y CA -0.763 57.197 58.100 -0.233 0.000 1.038 201 Y CB 1.502 39.819 38.460 -0.237 0.000 1.297 201 Y HN 0.616 nan 8.280 nan 0.000 0.467 202 T N 0.242 114.837 114.554 0.068 0.000 2.831 202 T HA 0.768 5.119 4.350 0.001 0.000 0.287 202 T C -0.289 174.434 174.700 0.039 0.000 1.070 202 T CA -0.479 61.596 62.100 -0.042 0.000 1.010 202 T CB 1.601 70.484 68.868 0.024 0.000 1.264 202 T HN 1.114 nan 8.240 nan 0.000 0.532 203 G N 0.094 108.883 108.800 -0.017 0.000 2.441 203 G HA2 0.486 4.447 3.960 0.001 0.000 0.334 203 G HA3 0.486 4.447 3.960 0.001 0.000 0.334 203 G C 0.848 175.754 174.900 0.011 0.000 1.161 203 G CA -0.260 44.843 45.100 0.005 0.000 0.935 203 G HN 0.715 nan 8.290 nan 0.000 0.488 204 S N -0.583 115.135 115.700 0.030 0.000 2.446 204 S HA -0.002 4.469 4.470 0.001 0.000 0.225 204 S C 1.156 175.775 174.600 0.033 0.000 1.016 204 S CA 0.542 58.763 58.200 0.034 0.000 0.943 204 S CB -0.181 63.051 63.200 0.053 0.000 0.786 204 S HN 0.794 nan 8.310 nan 0.000 0.508 208 L N 1.964 123.187 121.223 0.000 0.000 2.141 208 L HA 0.258 4.599 4.340 0.001 0.000 0.209 208 L C 2.028 178.920 176.870 0.036 0.000 1.094 208 L CA 2.591 57.442 54.840 0.019 0.000 0.763 208 L CB -1.362 40.705 42.059 0.014 0.000 0.908 208 L HN 0.766 nan 8.230 nan 0.000 0.437 209 G N -1.333 107.490 108.800 0.038 0.000 2.179 209 G HA2 -0.254 3.707 3.960 0.001 0.000 0.257 209 G HA3 -0.254 3.707 3.960 0.001 0.000 0.257 209 G C 0.632 175.559 174.900 0.046 0.000 1.010 209 G CA 0.547 45.673 45.100 0.044 0.000 0.736 209 G HN 0.745 nan 8.290 nan 0.000 0.513 210 A N 0.377 123.225 122.820 0.046 0.000 2.280 210 A HA 0.804 5.125 4.320 0.001 0.000 0.268 210 A C -1.105 176.513 177.584 0.057 0.000 1.111 210 A CA -0.713 51.357 52.037 0.054 0.000 0.814 210 A CB 0.443 19.477 19.000 0.056 0.000 1.093 210 A HN 0.280 nan 8.150 nan 0.000 0.498 211 P HA 0.207 nan 4.420 nan 0.000 0.269 211 P C -2.640 174.701 177.300 0.070 0.000 1.215 211 P CA -0.913 62.226 63.100 0.065 0.000 0.780 211 P CB -0.573 31.168 31.700 0.068 0.000 0.898 212 P HA 0.144 nan 4.420 nan 0.000 0.270 212 P C 0.937 178.293 177.300 0.093 0.000 1.223 212 P CA 0.854 64.003 63.100 0.082 0.000 0.785 212 P CB 0.033 31.785 31.700 0.087 0.000 0.923 213 G N -0.344 108.520 108.800 0.106 0.000 2.192 213 G HA2 -0.119 3.841 3.960 0.001 0.000 0.193 213 G HA3 -0.119 3.841 3.960 0.001 0.000 0.193 213 G C -0.347 174.639 174.900 0.144 0.000 0.999 213 G CA -0.178 44.998 45.100 0.127 0.000 0.659 213 G HN 0.448 nan 8.290 nan 0.000 0.503 214 I N 0.557 121.202 120.570 0.125 0.000 2.569 214 I HA 0.725 4.896 4.170 0.001 0.000 0.290 214 I C -0.182 175.986 176.117 0.085 0.000 1.088 214 I CA -0.764 60.616 61.300 0.133 0.000 1.047 214 I CB 2.312 40.397 38.000 0.141 0.000 1.237 214 I HN 0.189 nan 8.210 nan 0.000 0.421 215 T N 3.735 118.323 114.554 0.057 0.000 2.847 215 T HA 0.634 4.984 4.350 0.001 0.000 0.291 215 T C -2.905 171.756 174.700 -0.066 0.000 0.998 215 T CA -2.184 59.922 62.100 0.012 0.000 0.967 215 T CB 1.615 70.496 68.868 0.021 0.000 0.954 215 T HN 0.289 nan 8.240 nan 0.000 0.441 216 P HA 0.312 nan 4.420 nan 0.000 0.268 216 P C -0.504 176.723 177.300 -0.122 0.000 1.204 216 P CA -0.254 62.724 63.100 -0.205 0.000 0.768 216 P CB 0.719 32.278 31.700 -0.235 0.000 0.842 217 V N 0.117 119.819 119.914 -0.354 0.000 3.049 217 V HA 0.891 5.012 4.120 0.001 0.000 0.309 217 V C -0.822 174.978 176.094 -0.491 0.000 1.148 217 V CA -0.787 61.297 62.300 -0.359 0.000 0.990 217 V CB 2.245 33.743 31.823 -0.542 0.000 1.039 217 V HN 0.480 nan 8.190 nan 0.000 0.430 218 S N 1.977 117.450 115.700 -0.377 0.000 2.541 218 S HA 0.893 5.364 4.470 0.001 0.000 0.271 218 S C -1.773 172.554 174.600 -0.456 0.000 1.133 218 S CA -0.381 57.647 58.200 -0.286 0.000 0.876 218 S CB 1.465 64.703 63.200 0.063 0.000 1.105 218 S HN 0.745 nan 8.310 nan 0.000 0.470 219 F N 2.327 122.257 119.950 -0.034 0.000 2.556 219 F HA 0.492 5.019 4.527 -0.001 0.000 0.314 219 F C 0.796 176.636 175.800 0.066 0.000 1.106 219 F CA -0.597 57.417 58.000 0.024 0.000 0.911 219 F CB 2.237 41.269 39.000 0.053 0.000 1.190 219 F HN 0.622 nan 8.300 nan 0.000 0.448 220 S N 0.358 116.202 115.700 0.240 0.000 2.634 220 S HA 0.093 4.563 4.470 0.001 0.000 0.261 220 S C 1.128 175.853 174.600 0.208 0.000 1.271 220 S CA -0.125 58.191 58.200 0.194 0.000 0.985 220 S CB 0.639 63.931 63.200 0.154 0.000 0.968 220 S HN 0.840 nan 8.310 nan 0.000 0.568 221 H N 0.946 120.080 119.070 0.106 0.000 2.353 221 H HA -0.073 4.487 4.556 0.006 0.000 0.298 221 H C 2.246 177.611 175.328 0.062 0.000 1.103 221 H CA 2.312 58.410 56.048 0.083 0.000 1.293 221 H CB -0.046 29.749 29.762 0.054 0.000 1.372 221 H HN 0.624 nan 8.280 nan 0.000 0.501 222 R N -0.381 120.156 120.500 0.062 0.000 2.081 222 R HA -0.105 4.236 4.340 0.001 0.000 0.235 222 R C 2.564 178.866 176.300 0.003 0.000 1.131 222 R CA 1.053 57.148 56.100 -0.008 0.000 0.960 222 R CB -0.383 29.896 30.300 -0.035 0.000 0.856 222 R HN 0.429 nan 8.270 nan 0.000 0.436 223 A N 0.557 123.427 122.820 0.083 0.000 1.902 223 A HA -0.124 4.197 4.320 0.001 0.000 0.217 223 A C 2.339 179.958 177.584 0.057 0.000 1.181 223 A CA 1.449 53.569 52.037 0.139 0.000 0.623 223 A CB -0.546 18.649 19.000 0.325 0.000 0.818 223 A HN 0.132 nan 8.150 nan 0.000 0.443 224 V N 0.299 120.213 119.914 0.000 0.000 2.343 224 V HA -0.215 3.905 4.120 0.001 0.000 0.247 224 V C 2.567 178.604 176.094 -0.096 0.000 1.051 224 V CA 2.095 64.343 62.300 -0.086 0.000 1.036 224 V CB -0.724 31.045 31.823 -0.090 0.000 0.654 224 V HN 0.509 nan 8.190 nan 0.000 0.451 225 E N 0.189 120.279 120.200 -0.184 0.000 2.077 225 E HA -0.248 4.103 4.350 0.001 0.000 0.193 225 E C 2.311 178.879 176.600 -0.053 0.000 0.989 225 E CA 1.374 57.683 56.400 -0.152 0.000 0.800 225 E CB -0.366 29.212 29.700 -0.203 0.000 0.746 225 E HN 0.463 nan 8.360 nan 0.000 0.452 226 R N 0.482 120.972 120.500 -0.016 0.000 2.083 226 R HA -0.198 4.143 4.340 0.001 0.000 0.237 226 R C 2.285 178.587 176.300 0.003 0.000 1.137 226 R CA 1.582 57.687 56.100 0.008 0.000 0.951 226 R CB -1.192 29.135 30.300 0.045 0.000 0.851 226 R HN 0.256 nan 8.270 nan 0.000 0.434 227 Y N 1.185 121.423 120.300 -0.104 0.000 2.128 227 Y HA -0.227 4.324 4.550 0.002 0.000 0.284 227 Y C 1.641 177.468 175.900 -0.122 0.000 1.154 227 Y CA 2.294 60.317 58.100 -0.130 0.000 1.149 227 Y CB -0.083 38.256 38.460 -0.201 0.000 0.976 227 Y HN 0.081 nan 8.280 nan 0.000 0.505 228 K N 0.135 120.551 120.400 0.027 0.000 2.209 228 K HA -0.165 4.155 4.320 0.001 0.000 0.204 228 K C 1.773 178.304 176.600 -0.115 0.000 1.048 228 K CA 1.557 57.813 56.287 -0.051 0.000 0.940 228 K CB -0.198 32.288 32.500 -0.024 0.000 0.729 228 K HN 0.509 nan 8.250 nan 0.000 0.451 229 R N 0.969 121.408 120.500 -0.102 0.000 2.334 229 R HA 0.116 4.456 4.340 0.001 0.000 0.220 229 R C -0.011 176.222 176.300 -0.111 0.000 0.917 229 R CA -0.169 55.878 56.100 -0.087 0.000 1.073 229 R CB -0.021 30.249 30.300 -0.050 0.000 1.056 229 R HN -0.060 nan 8.270 nan 0.000 0.506 230 R N 1.787 122.176 120.500 -0.185 0.000 2.679 230 R HA -0.015 4.325 4.340 0.001 0.000 0.268 230 R C 0.067 176.282 176.300 -0.141 0.000 1.044 230 R CA 0.525 56.514 56.100 -0.186 0.000 1.105 230 R CB 0.298 30.413 30.300 -0.309 0.000 0.989 230 R HN 0.436 nan 8.270 nan 0.000 0.447 231 N N -1.289 117.354 118.700 -0.096 0.000 2.205 231 N HA -0.022 4.718 4.740 0.001 0.000 0.201 231 N C -0.744 174.730 175.510 -0.060 0.000 1.128 231 N CA -0.328 52.681 53.050 -0.069 0.000 0.867 231 N CB 0.877 39.338 38.487 -0.043 0.000 0.996 231 N HN 0.545 nan 8.380 nan 0.000 0.503 232 T N -2.763 111.746 114.554 -0.074 0.000 2.900 232 T HA 0.404 4.754 4.350 0.001 0.000 0.295 232 T C -0.441 174.214 174.700 -0.074 0.000 1.044 232 T CA -1.045 61.024 62.100 -0.052 0.000 0.995 232 T CB 2.195 71.047 68.868 -0.026 0.000 1.072 232 T HN -0.184 nan 8.240 nan 0.000 0.473 233 K N 1.966 122.342 120.400 -0.040 0.000 2.436 233 K HA 0.238 4.559 4.320 0.001 0.000 0.275 233 K C 0.891 177.489 176.600 -0.003 0.000 0.999 233 K CA -0.283 55.990 56.287 -0.024 0.000 0.980 233 K CB 1.029 33.542 32.500 0.021 0.000 0.919 233 K HN 0.749 nan 8.250 nan 0.000 0.484 234 V N 0.446 120.368 119.914 0.013 0.000 2.763 234 V HA -0.004 4.116 4.120 0.001 0.000 0.306 234 V C 1.105 177.259 176.094 0.100 0.000 1.059 234 V CA 0.108 62.441 62.300 0.056 0.000 1.138 234 V CB 0.427 32.320 31.823 0.116 0.000 0.940 234 V HN 0.692 nan 8.190 nan 0.000 0.489 235 K N 2.713 123.183 120.400 0.117 0.000 2.288 235 K HA 0.148 4.468 4.320 0.001 0.000 0.201 235 K C 0.483 177.185 176.600 0.171 0.000 1.048 235 K CA 1.236 57.618 56.287 0.158 0.000 0.956 235 K CB 0.378 33.018 32.500 0.233 0.000 0.746 235 K HN 0.746 nan 8.250 nan 0.000 0.461 236 V N 0.084 120.111 119.914 0.188 0.000 2.409 236 V HA 0.112 4.232 4.120 0.001 0.000 0.290 236 V C 0.488 176.671 176.094 0.149 0.000 1.017 236 V CA -0.916 61.454 62.300 0.117 0.000 0.841 236 V CB 0.969 32.758 31.823 -0.057 0.000 1.003 236 V HN 0.320 nan 8.190 nan 0.000 0.426 237 Y N 6.277 126.605 120.300 0.047 0.000 2.139 237 Y HA -0.309 4.242 4.550 0.002 0.000 0.282 237 Y C 1.822 177.842 175.900 0.199 0.000 1.179 237 Y CA 2.940 61.103 58.100 0.105 0.000 1.161 237 Y CB -0.296 38.189 38.460 0.041 0.000 0.970 237 Y HN 0.801 nan 8.280 nan 0.000 0.511 238 Y N -0.856 119.431 120.300 -0.021 0.000 2.315 238 Y HA -0.257 4.294 4.550 0.002 0.000 0.288 238 Y C 1.054 176.945 175.900 -0.015 0.000 1.154 238 Y CA 1.811 59.816 58.100 -0.158 0.000 1.229 238 Y CB -0.541 37.648 38.460 -0.452 0.000 0.980 238 Y HN 0.305 nan 8.280 nan 0.000 0.540 239 W N -0.664 120.714 121.300 0.130 0.000 3.127 239 W HA 0.131 4.791 4.660 0.001 0.000 0.344 239 W C 0.363 176.879 176.519 -0.004 0.000 1.151 239 W CA -0.582 56.798 57.345 0.058 0.000 1.765 239 W CB 0.245 29.778 29.460 0.122 0.000 1.085 239 W HN -0.242 nan 8.180 nan 0.000 0.596 240 D N 2.343 122.814 120.400 0.119 0.000 2.412 240 D HA -0.057 4.584 4.640 0.001 0.000 0.257 240 D C 1.293 177.529 176.300 -0.106 0.000 1.217 240 D CA 0.497 54.529 54.000 0.054 0.000 0.897 240 D CB 0.951 41.768 40.800 0.029 0.000 1.132 240 D HN 0.070 nan 8.370 nan 0.000 0.493 241 M N 3.356 122.858 119.600 -0.163 0.000 2.159 241 M HA -0.213 4.268 4.480 0.001 0.000 0.263 241 M C 1.745 177.830 176.300 -0.358 0.000 1.063 241 M CA 1.290 56.418 55.300 -0.287 0.000 1.110 241 M CB 0.008 32.229 32.600 -0.631 0.000 1.374 241 M HN 0.333 nan 8.290 nan 0.000 0.411 242 S N 0.514 115.914 115.700 -0.500 0.000 2.368 242 S HA -0.061 4.409 4.470 0.001 0.000 0.224 242 S C 1.755 176.279 174.600 -0.126 0.000 1.029 242 S CA 0.998 59.002 58.200 -0.327 0.000 0.988 242 S CB -0.226 62.803 63.200 -0.286 0.000 0.838 242 S HN 0.576 nan 8.310 nan 0.000 0.462 243 L N 0.498 121.602 121.223 -0.198 0.000 2.095 243 L HA 0.048 4.388 4.340 0.001 0.000 0.204 243 L C 2.526 179.135 176.870 -0.435 0.000 1.080 243 L CA 0.911 55.605 54.840 -0.243 0.000 0.759 243 L CB -0.694 41.205 42.059 -0.267 0.000 0.914 243 L HN 0.258 nan 8.230 nan 0.000 0.439 244 V N 0.504 120.032 119.914 -0.644 0.000 2.427 244 V HA -0.148 3.972 4.120 0.001 0.000 0.248 244 V C 2.375 178.089 176.094 -0.632 0.000 1.051 244 V CA 2.107 64.028 62.300 -0.631 0.000 1.048 244 V CB -0.492 30.964 31.823 -0.611 0.000 0.666 244 V HN 0.491 nan 8.190 nan 0.000 0.456 245 G N -0.739 107.586 108.800 -0.792 0.000 2.440 245 G HA2 -0.271 3.690 3.960 0.001 0.000 0.218 245 G HA3 -0.271 3.690 3.960 0.001 0.000 0.218 245 G C 1.288 176.040 174.900 -0.246 0.000 1.154 245 G CA 1.030 45.752 45.100 -0.631 0.000 0.767 245 G HN 0.556 nan 8.290 nan 0.000 0.552 246 D N -0.696 119.694 120.400 -0.017 0.000 2.117 246 D HA -0.111 4.530 4.640 0.001 0.000 0.198 246 D C 1.983 178.341 176.300 0.096 0.000 0.982 246 D CA 0.669 54.713 54.000 0.074 0.000 0.828 246 D CB -0.370 40.496 40.800 0.109 0.000 0.967 246 D HN 0.308 nan 8.370 nan 0.000 0.464 247 Y N -0.163 120.106 120.300 -0.052 0.000 2.224 247 Y HA -0.185 4.367 4.550 0.002 0.000 0.289 247 Y C 1.337 177.185 175.900 -0.086 0.000 1.146 247 Y CA 0.989 59.065 58.100 -0.039 0.000 1.182 247 Y CB -0.655 37.798 38.460 -0.011 0.000 0.983 247 Y HN -0.005 nan 8.280 nan 0.000 0.524 248 W N 0.526 121.646 121.300 -0.301 0.000 3.345 248 W HA 0.351 5.010 4.660 -0.001 0.000 0.282 248 W C 1.562 177.945 176.519 -0.227 0.000 1.302 248 W CA 0.998 58.146 57.345 -0.330 0.000 1.724 248 W CB -0.329 28.966 29.460 -0.275 0.000 1.104 248 W HN 0.285 nan 8.180 nan 0.000 0.694 249 G N -0.519 108.259 108.800 -0.037 0.000 2.225 249 G HA2 -0.324 3.636 3.960 0.001 0.000 0.264 249 G HA3 -0.324 3.636 3.960 0.001 0.000 0.264 249 G C 0.562 175.398 174.900 -0.107 0.000 1.060 249 G CA 0.209 45.278 45.100 -0.051 0.000 0.833 249 G HN 0.339 nan 8.290 nan 0.000 0.498 250 C N -1.332 117.802 119.300 -0.278 0.000 2.590 250 C HA 0.409 4.870 4.460 0.001 0.000 0.272 250 C C 1.552 176.226 174.990 -0.528 0.000 1.338 250 C CA 0.778 59.469 59.018 -0.545 0.000 1.746 250 C CB -0.664 26.442 27.740 -1.057 0.000 2.020 250 C HN 0.503 nan 8.230 nan 0.000 0.531 251 F N 0.237 120.203 119.950 0.027 0.000 2.724 251 F HA 0.394 4.921 4.527 -0.000 0.000 0.310 251 F C 1.711 177.525 175.800 0.023 0.000 1.107 251 F CA 0.187 58.198 58.000 0.019 0.000 1.218 251 F CB -0.677 38.318 39.000 -0.009 0.000 1.042 251 F HN 0.229 nan 8.300 nan 0.000 0.540 252 G N 0.912 109.794 108.800 0.138 0.000 2.184 252 G HA2 -0.309 3.652 3.960 0.001 0.000 0.264 252 G HA3 -0.309 3.652 3.960 0.001 0.000 0.264 252 G C 0.684 175.639 174.900 0.091 0.000 0.975 252 G CA -0.072 45.086 45.100 0.098 0.000 0.642 252 G HN 0.354 nan 8.290 nan 0.000 0.536 253 R N 0.409 120.977 120.500 0.112 0.000 2.553 253 R HA 0.504 4.845 4.340 0.001 0.000 0.263 253 R C -2.159 174.186 176.300 0.074 0.000 1.066 253 R CA -1.621 54.535 56.100 0.093 0.000 1.135 253 R CB 0.180 30.546 30.300 0.111 0.000 1.148 253 R HN 0.079 nan 8.270 nan 0.000 0.558 254 P HA 0.031 nan 4.420 nan 0.000 0.269 254 P C -0.737 176.608 177.300 0.076 0.000 1.209 254 P CA 0.037 63.174 63.100 0.061 0.000 0.776 254 P CB 0.530 32.264 31.700 0.058 0.000 0.876 255 R N 2.773 123.318 120.500 0.074 0.000 2.442 255 R HA 0.365 4.706 4.340 0.001 0.000 0.291 255 R C 0.549 176.922 176.300 0.121 0.000 1.069 255 R CA -0.013 56.153 56.100 0.109 0.000 1.022 255 R CB -0.122 30.237 30.300 0.098 0.000 0.976 255 R HN 0.586 nan 8.270 nan 0.000 0.443 256 I N -1.536 119.123 120.570 0.148 0.000 3.466 256 I HA 0.379 4.550 4.170 0.001 0.000 0.311 256 I C -0.815 175.388 176.117 0.144 0.000 1.155 256 I CA -1.479 59.906 61.300 0.141 0.000 0.959 256 I CB 1.226 39.304 38.000 0.130 0.000 1.332 256 I HN 0.275 nan 8.210 nan 0.000 0.483 257 Y N 2.426 122.730 120.300 0.007 0.000 2.496 257 Y HA 0.219 4.770 4.550 0.001 0.000 0.334 257 Y C 0.734 176.625 175.900 -0.015 0.000 1.080 257 Y CA 0.172 58.242 58.100 -0.050 0.000 1.355 257 Y CB 0.076 38.549 38.460 0.022 0.000 1.193 257 Y HN 0.615 nan 8.280 nan 0.000 0.523 258 H N 5.393 124.101 119.070 -0.603 0.000 2.326 258 H HA 0.122 4.679 4.556 0.002 0.000 0.272 258 H C -0.499 174.503 175.328 -0.544 0.000 0.949 258 H CA 1.024 56.788 56.048 -0.473 0.000 1.175 258 H CB 0.635 30.236 29.762 -0.268 0.000 1.462 258 H HN 0.778 nan 8.280 nan 0.000 0.514 259 H N -0.843 117.806 119.070 -0.701 0.000 3.003 259 H HA 0.207 4.764 4.556 0.001 0.000 0.327 259 H C -1.259 173.967 175.328 -0.171 0.000 1.353 259 H CA -0.574 55.220 56.048 -0.423 0.000 1.142 259 H CB 0.711 30.386 29.762 -0.144 0.000 1.864 259 H HN -0.044 nan 8.280 nan 0.000 0.529 260 T N 3.527 118.005 114.554 -0.126 0.000 2.743 260 T HA 0.289 4.640 4.350 0.001 0.000 0.290 260 T C 0.918 175.630 174.700 0.019 0.000 0.908 260 T CA -0.455 61.502 62.100 -0.238 0.000 1.092 260 T CB -1.020 67.703 68.868 -0.241 0.000 0.882 260 T HN 0.368 nan 8.240 nan 0.000 0.531 261 I N 1.173 121.757 120.570 0.025 0.000 2.836 261 I HA 0.242 4.413 4.170 0.001 0.000 0.285 261 I C 0.902 177.096 176.117 0.128 0.000 1.174 261 I CA -0.221 61.190 61.300 0.185 0.000 1.405 261 I CB 0.258 38.356 38.000 0.163 0.000 1.385 261 I HN 0.359 nan 8.210 nan 0.000 0.594 262 S N 3.098 118.882 115.700 0.139 0.000 2.416 262 S HA 0.165 4.635 4.470 0.001 0.000 0.302 262 S C 1.253 175.792 174.600 -0.103 0.000 1.120 262 S CA -0.274 57.950 58.200 0.041 0.000 1.067 262 S CB -0.257 62.989 63.200 0.076 0.000 1.057 262 S HN 0.727 nan 8.310 nan 0.000 0.518 263 S N 4.177 119.757 115.700 -0.201 0.000 2.378 263 S HA -0.166 4.304 4.470 0.001 0.000 0.229 263 S C 2.011 176.014 174.600 -0.996 0.000 1.052 263 S CA 2.354 60.212 58.200 -0.570 0.000 1.084 263 S CB -0.745 62.205 63.200 -0.417 0.000 0.950 263 S HN 0.865 nan 8.310 nan 0.000 0.440 264 T N 2.813 117.064 114.554 -0.504 0.000 2.684 264 T HA 0.002 4.352 4.350 0.001 0.000 0.267 264 T C 1.773 176.372 174.700 -0.167 0.000 1.036 264 T CA 1.141 63.073 62.100 -0.280 0.000 1.148 264 T CB -0.464 68.376 68.868 -0.048 0.000 0.863 264 T HN 0.266 nan 8.240 nan 0.000 0.436 265 L N 0.348 121.513 121.223 -0.096 0.000 2.093 265 L HA 0.005 4.346 4.340 0.001 0.000 0.208 265 L C 2.531 179.403 176.870 0.004 0.000 1.085 265 L CA 0.881 55.721 54.840 -0.000 0.000 0.755 265 L CB -0.698 41.396 42.059 0.058 0.000 0.904 265 L HN 0.261 nan 8.230 nan 0.000 0.435 266 L N -1.179 119.999 121.223 -0.075 0.000 2.012 266 L HA -0.282 4.059 4.340 0.001 0.000 0.210 266 L C 2.807 179.728 176.870 0.085 0.000 1.073 266 L CA 1.562 56.395 54.840 -0.012 0.000 0.748 266 L CB -0.722 41.283 42.059 -0.090 0.000 0.891 266 L HN 0.198 nan 8.230 nan 0.000 0.431 267 Y N 0.055 120.386 120.300 0.052 0.000 2.145 267 Y HA -0.145 4.405 4.550 0.000 0.000 0.286 267 Y C 2.633 178.557 175.900 0.041 0.000 1.145 267 Y CA 0.855 58.977 58.100 0.038 0.000 1.148 267 Y CB -1.670 36.809 38.460 0.032 0.000 0.981 267 Y HN 0.096 nan 8.280 nan 0.000 0.507 268 G N -0.116 108.799 108.800 0.191 0.000 2.418 268 G HA2 -0.236 3.724 3.960 0.001 0.000 0.217 268 G HA3 -0.236 3.724 3.960 0.001 0.000 0.217 268 G C 1.757 176.718 174.900 0.101 0.000 1.158 268 G CA 1.032 46.207 45.100 0.126 0.000 0.771 268 G HN 0.355 nan 8.290 nan 0.000 0.545 269 L N 0.562 121.843 121.223 0.097 0.000 2.056 269 L HA 0.098 4.439 4.340 0.001 0.000 0.207 269 L C 2.693 179.612 176.870 0.081 0.000 1.078 269 L CA 1.769 56.659 54.840 0.083 0.000 0.749 269 L CB -0.489 41.624 42.059 0.090 0.000 0.901 269 L HN 0.115 nan 8.230 nan 0.000 0.433 270 R N -0.081 120.481 120.500 0.102 0.000 2.083 270 R HA -0.178 4.163 4.340 0.001 0.000 0.237 270 R C 2.031 178.370 176.300 0.066 0.000 1.137 270 R CA 1.880 58.034 56.100 0.089 0.000 0.951 270 R CB -0.429 29.939 30.300 0.114 0.000 0.851 270 R HN 0.468 nan 8.270 nan 0.000 0.434 271 E N 0.173 120.417 120.200 0.073 0.000 2.106 271 E HA -0.110 4.240 4.350 0.001 0.000 0.192 271 E C 1.901 178.527 176.600 0.043 0.000 0.984 271 E CA 1.187 57.618 56.400 0.051 0.000 0.806 271 E CB -0.280 29.452 29.700 0.054 0.000 0.750 271 E HN 0.423 nan 8.360 nan 0.000 0.458 272 A N 1.265 124.115 122.820 0.049 0.000 1.902 272 A HA -0.137 4.184 4.320 0.001 0.000 0.217 272 A C 2.331 179.937 177.584 0.036 0.000 1.181 272 A CA 1.077 53.139 52.037 0.042 0.000 0.623 272 A CB -0.626 18.401 19.000 0.045 0.000 0.818 272 A HN 0.160 nan 8.150 nan 0.000 0.443 273 I N -0.342 120.248 120.570 0.034 0.000 2.252 273 I HA -0.260 3.911 4.170 0.001 0.000 0.245 273 I C 2.985 179.118 176.117 0.026 0.000 1.102 273 I CA 0.924 62.241 61.300 0.028 0.000 1.385 273 I CB -0.348 37.664 38.000 0.020 0.000 1.064 273 I HN 0.368 nan 8.210 nan 0.000 0.414 274 A N 0.817 123.649 122.820 0.020 0.000 1.883 274 A HA -0.259 4.062 4.320 0.001 0.000 0.217 274 A C 2.352 179.938 177.584 0.003 0.000 1.186 274 A CA 1.854 53.894 52.037 0.004 0.000 0.624 274 A CB -0.631 18.372 19.000 0.005 0.000 0.822 274 A HN 0.343 nan 8.150 nan 0.000 0.444 275 M N -0.668 118.942 119.600 0.015 0.000 2.117 275 M HA -0.152 4.329 4.480 0.001 0.000 0.262 275 M C 2.525 178.841 176.300 0.026 0.000 1.065 275 M CA 1.472 56.783 55.300 0.017 0.000 1.114 275 M CB -0.419 32.195 32.600 0.024 0.000 1.361 275 M HN 0.492 nan 8.290 nan 0.000 0.408 276 A N -0.476 122.367 122.820 0.039 0.000 1.898 276 A HA -0.162 4.159 4.320 0.001 0.000 0.216 276 A C 2.273 179.909 177.584 0.085 0.000 1.181 276 A CA 1.557 53.630 52.037 0.061 0.000 0.620 276 A CB -1.212 17.823 19.000 0.058 0.000 0.819 276 A HN 0.601 nan 8.150 nan 0.000 0.442 277 C N -0.519 118.818 119.300 0.061 0.000 2.429 277 C HA -0.093 4.368 4.460 0.001 0.000 0.277 277 C C 2.623 177.561 174.990 -0.087 0.000 1.262 277 C CA 1.100 60.105 59.018 -0.021 0.000 1.733 277 C CB -1.319 26.355 27.740 -0.111 0.000 2.010 277 C HN 0.673 nan 8.230 nan 0.000 0.483 278 E N 0.582 120.754 120.200 -0.047 0.000 2.058 278 E HA -0.287 4.064 4.350 0.001 0.000 0.194 278 E C 2.107 178.698 176.600 -0.016 0.000 0.997 278 E CA 1.520 57.896 56.400 -0.041 0.000 0.801 278 E CB -0.295 29.392 29.700 -0.022 0.000 0.746 278 E HN 0.701 nan 8.360 nan 0.000 0.450 279 E N 0.261 120.470 120.200 0.014 0.000 2.077 279 E HA -0.089 4.262 4.350 0.001 0.000 0.193 279 E C 0.479 177.109 176.600 0.050 0.000 0.989 279 E CA 0.790 57.209 56.400 0.032 0.000 0.800 279 E CB 0.071 29.799 29.700 0.047 0.000 0.746 279 E HN 0.244 nan 8.360 nan 0.000 0.452 280 G N -0.606 108.247 108.800 0.088 0.000 2.777 280 G HA2 -0.229 3.732 3.960 0.001 0.000 0.686 280 G HA3 -0.229 3.732 3.960 0.001 0.000 0.686 280 G C 0.273 175.271 174.900 0.163 0.000 1.177 280 G CA -0.153 45.047 45.100 0.166 0.000 0.775 280 G HN 0.202 nan 8.290 nan 0.000 0.613 281 L N 1.875 123.215 121.223 0.195 0.000 2.012 281 L HA -0.084 4.256 4.340 0.001 0.000 0.210 281 L C 0.435 177.316 176.870 0.019 0.000 1.073 281 L CA 2.289 57.135 54.840 0.011 0.000 0.748 281 L CB -1.116 40.836 42.059 -0.178 0.000 0.891 281 L HN 0.504 nan 8.230 nan 0.000 0.431 282 P HA -0.205 nan 4.420 nan 0.000 0.214 282 P C 1.436 178.765 177.300 0.048 0.000 1.163 282 P CA 1.958 65.089 63.100 0.052 0.000 0.889 282 P CB -0.006 31.734 31.700 0.066 0.000 0.790 283 A N -1.174 121.677 122.820 0.053 0.000 1.929 283 A HA -0.122 4.198 4.320 0.001 0.000 0.216 283 A C 2.128 179.749 177.584 0.061 0.000 1.176 283 A CA 1.135 53.200 52.037 0.047 0.000 0.628 283 A CB -1.588 17.436 19.000 0.039 0.000 0.816 283 A HN 0.129 nan 8.150 nan 0.000 0.444 284 L N 0.312 121.579 121.223 0.074 0.000 1.994 284 L HA -0.140 4.200 4.340 0.001 0.000 0.208 284 L C 2.319 179.294 176.870 0.176 0.000 1.071 284 L CA 2.394 57.306 54.840 0.120 0.000 0.745 284 L CB -0.534 41.573 42.059 0.081 0.000 0.892 284 L HN 0.551 nan 8.230 nan 0.000 0.431 285 I N -1.013 119.598 120.570 0.069 0.000 2.353 285 I HA -0.041 4.129 4.170 0.001 0.000 0.248 285 I C 2.315 178.486 176.117 0.089 0.000 1.119 285 I CA 1.630 62.960 61.300 0.050 0.000 1.417 285 I CB -0.813 37.166 38.000 -0.034 0.000 1.078 285 I HN 0.148 nan 8.210 nan 0.000 0.421 286 A N 1.215 124.074 122.820 0.066 0.000 1.940 286 A HA -0.237 4.084 4.320 0.001 0.000 0.219 286 A C 2.601 180.206 177.584 0.036 0.000 1.176 286 A CA 1.976 54.042 52.037 0.048 0.000 0.631 286 A CB -0.856 18.166 19.000 0.036 0.000 0.814 286 A HN 0.595 nan 8.150 nan 0.000 0.446 287 R N -1.293 119.230 120.500 0.039 0.000 2.073 287 R HA -0.205 4.136 4.340 0.001 0.000 0.234 287 R C 2.040 178.281 176.300 -0.098 0.000 1.134 287 R CA 2.069 58.146 56.100 -0.038 0.000 0.952 287 R CB -0.434 29.825 30.300 -0.068 0.000 0.850 287 R HN 0.670 nan 8.270 nan 0.000 0.433 288 H N -0.039 119.009 119.070 -0.037 0.000 2.357 288 H HA -0.036 4.521 4.556 0.001 0.000 0.301 288 H C 1.906 177.198 175.328 -0.061 0.000 1.082 288 H CA 1.895 57.913 56.048 -0.049 0.000 1.342 288 H CB 0.034 29.771 29.762 -0.041 0.000 1.389 288 H HN 0.398 nan 8.280 nan 0.000 0.511 289 E N 0.145 120.390 120.200 0.075 0.000 2.077 289 E HA -0.164 4.187 4.350 0.001 0.000 0.193 289 E C 1.436 178.016 176.600 -0.035 0.000 0.989 289 E CA 1.243 57.658 56.400 0.024 0.000 0.800 289 E CB 0.071 29.797 29.700 0.044 0.000 0.746 289 E HN 0.511 nan 8.360 nan 0.000 0.452 290 D N 0.107 120.485 120.400 -0.036 0.000 2.144 290 D HA -0.106 4.535 4.640 0.001 0.000 0.200 290 D C 1.970 178.205 176.300 -0.107 0.000 0.978 290 D CA 0.696 54.662 54.000 -0.057 0.000 0.833 290 D CB -0.435 40.342 40.800 -0.040 0.000 0.961 290 D HN 0.201 nan 8.370 nan 0.000 0.470 291 C N 1.029 120.251 119.300 -0.129 0.000 2.425 291 C HA -0.017 4.444 4.460 0.001 0.000 0.277 291 C C 2.883 177.730 174.990 -0.238 0.000 1.280 291 C CA 0.771 59.690 59.018 -0.164 0.000 1.744 291 C CB -0.951 26.683 27.740 -0.177 0.000 1.989 291 C HN 0.361 nan 8.230 nan 0.000 0.491 292 A N 0.716 123.361 122.820 -0.291 0.000 1.898 292 A HA -0.206 4.114 4.320 0.001 0.000 0.216 292 A C 2.074 179.058 177.584 -0.999 0.000 1.181 292 A CA 2.185 53.864 52.037 -0.596 0.000 0.620 292 A CB -0.521 18.209 19.000 -0.449 0.000 0.819 292 A HN 0.588 nan 8.150 nan 0.000 0.442 293 K N 0.190 120.283 120.400 -0.511 0.000 2.063 293 K HA -0.168 4.152 4.320 0.001 0.000 0.208 293 K C 2.185 178.681 176.600 -0.173 0.000 1.048 293 K CA 1.919 58.058 56.287 -0.247 0.000 0.928 293 K CB -0.311 32.162 32.500 -0.046 0.000 0.713 293 K HN 0.421 nan 8.250 nan 0.000 0.442 294 R N -0.036 120.361 120.500 -0.170 0.000 2.081 294 R HA -0.125 4.216 4.340 0.001 0.000 0.235 294 R C 2.279 178.518 176.300 -0.103 0.000 1.131 294 R CA 1.553 57.592 56.100 -0.101 0.000 0.960 294 R CB -0.409 29.835 30.300 -0.092 0.000 0.856 294 R HN 0.314 nan 8.270 nan 0.000 0.436 295 L N 0.231 121.336 121.223 -0.197 0.000 2.017 295 L HA -0.191 4.149 4.340 0.001 0.000 0.208 295 L C 1.821 178.681 176.870 -0.017 0.000 1.073 295 L CA 1.686 56.436 54.840 -0.150 0.000 0.745 295 L CB -0.568 41.354 42.059 -0.227 0.000 0.894 295 L HN 0.175 nan 8.230 nan 0.000 0.432 296 Y N 0.544 120.841 120.300 -0.006 0.000 2.165 296 Y HA -0.221 4.330 4.550 0.001 0.000 0.286 296 Y C 2.810 178.729 175.900 0.033 0.000 1.155 296 Y CA 1.489 59.598 58.100 0.014 0.000 1.164 296 Y CB -1.243 37.228 38.460 0.018 0.000 0.978 296 Y HN 0.326 nan 8.280 nan 0.000 0.513 297 R N 0.822 121.424 120.500 0.170 0.000 2.073 297 R HA -0.102 4.238 4.340 0.001 0.000 0.234 297 R C 2.353 178.715 176.300 0.104 0.000 1.134 297 R CA 1.752 57.921 56.100 0.115 0.000 0.952 297 R CB -1.410 28.932 30.300 0.070 0.000 0.850 297 R HN 0.368 nan 8.270 nan 0.000 0.433 298 G N 1.761 110.611 108.800 0.083 0.000 2.418 298 G HA2 -0.164 3.797 3.960 0.001 0.000 0.217 298 G HA3 -0.164 3.797 3.960 0.001 0.000 0.217 298 G C 1.784 176.770 174.900 0.143 0.000 1.158 298 G CA 0.735 45.886 45.100 0.085 0.000 0.771 298 G HN 0.253 nan 8.290 nan 0.000 0.545 299 L N -0.314 121.001 121.223 0.153 0.000 2.056 299 L HA -0.090 4.250 4.340 0.001 0.000 0.207 299 L C 3.153 180.215 176.870 0.321 0.000 1.078 299 L CA 1.195 56.177 54.840 0.237 0.000 0.749 299 L CB -0.384 41.766 42.059 0.151 0.000 0.901 299 L HN 0.264 nan 8.230 nan 0.000 0.433 300 Q N -0.459 119.473 119.800 0.219 0.000 2.123 300 Q HA -0.174 4.167 4.340 0.001 0.000 0.199 300 Q C 1.702 177.785 176.000 0.138 0.000 0.966 300 Q CA 1.146 57.053 55.803 0.174 0.000 0.845 300 Q CB 0.017 28.831 28.738 0.128 0.000 0.907 300 Q HN 0.423 nan 8.270 nan 0.000 0.439 301 D N 0.554 121.031 120.400 0.129 0.000 2.218 301 D HA -0.110 4.531 4.640 0.001 0.000 0.204 301 D C 1.263 177.624 176.300 0.102 0.000 0.976 301 D CA 1.135 55.193 54.000 0.097 0.000 0.853 301 D CB -0.013 40.837 40.800 0.084 0.000 0.939 301 D HN 0.243 nan 8.370 nan 0.000 0.481 302 A N -0.630 122.291 122.820 0.169 0.000 2.251 302 A HA 0.446 4.767 4.320 0.001 0.000 0.209 302 A C 1.737 179.340 177.584 0.031 0.000 1.187 302 A CA 0.940 53.080 52.037 0.172 0.000 0.823 302 A CB -0.120 19.098 19.000 0.364 0.000 0.846 302 A HN 0.227 nan 8.150 nan 0.000 0.486 303 G N -1.814 107.010 108.800 0.039 0.000 2.157 303 G HA2 -0.252 3.709 3.960 0.001 0.000 0.248 303 G HA3 -0.252 3.709 3.960 0.001 0.000 0.248 303 G C 0.005 174.832 174.900 -0.121 0.000 0.979 303 G CA 0.098 45.155 45.100 -0.071 0.000 0.650 303 G HN 0.323 nan 8.290 nan 0.000 0.529 304 F N 0.835 120.850 119.950 0.109 0.000 2.410 304 F HA 0.549 5.077 4.527 0.001 0.000 0.334 304 F C 0.946 176.817 175.800 0.119 0.000 1.134 304 F CA 0.022 58.111 58.000 0.148 0.000 1.227 304 F CB 0.909 40.047 39.000 0.230 0.000 1.194 304 F HN 0.126 nan 8.300 nan 0.000 0.571 305 E N 2.811 123.203 120.200 0.321 0.000 2.145 305 E HA 0.405 4.755 4.350 0.001 0.000 0.270 305 E C -1.298 175.423 176.600 0.201 0.000 0.906 305 E CA -0.602 55.916 56.400 0.197 0.000 0.761 305 E CB 0.888 30.673 29.700 0.142 0.000 1.116 305 E HN 0.522 nan 8.360 nan 0.000 0.408 306 L N 4.856 126.154 121.223 0.126 0.000 2.371 306 L HA 0.135 4.475 4.340 0.001 0.000 0.272 306 L C 0.771 177.706 176.870 0.108 0.000 1.124 306 L CA -0.256 54.644 54.840 0.099 0.000 0.816 306 L CB 0.482 42.532 42.059 -0.015 0.000 1.129 306 L HN 0.782 nan 8.230 nan 0.000 0.448 307 Y N 2.745 123.053 120.300 0.013 0.000 2.243 307 Y HA 0.126 4.677 4.550 0.001 0.000 0.293 307 Y C 1.258 177.152 175.900 -0.011 0.000 1.124 307 Y CA 0.723 58.828 58.100 0.009 0.000 1.159 307 Y CB 0.315 38.782 38.460 0.012 0.000 1.008 307 Y HN 0.613 nan 8.280 nan 0.000 0.527 308 A N 1.132 124.014 122.820 0.103 0.000 2.354 308 A HA 0.091 4.411 4.320 0.001 0.000 0.269 308 A C -0.377 177.160 177.584 -0.078 0.000 1.109 308 A CA -0.363 51.679 52.037 0.008 0.000 0.800 308 A CB -0.194 18.851 19.000 0.075 0.000 1.045 308 A HN 0.427 nan 8.150 nan 0.000 0.489 309 D N 2.310 122.654 120.400 -0.092 0.000 2.583 309 D HA -0.002 4.639 4.640 0.001 0.000 0.232 309 D C -1.392 174.859 176.300 -0.082 0.000 1.128 309 D CA -0.840 53.109 54.000 -0.085 0.000 0.859 309 D CB 0.890 41.649 40.800 -0.069 0.000 1.169 309 D HN 0.160 nan 8.370 nan 0.000 0.481 310 P HA -0.192 nan 4.420 nan 0.000 0.217 310 P C 1.104 178.364 177.300 -0.066 0.000 1.148 310 P CA 1.747 64.784 63.100 -0.104 0.000 0.834 310 P CB 0.021 31.673 31.700 -0.080 0.000 0.783 311 K N -1.439 118.933 120.400 -0.046 0.000 2.418 311 K HA -0.012 4.308 4.320 0.001 0.000 0.195 311 K C 0.281 176.868 176.600 -0.021 0.000 1.035 311 K CA 1.096 57.366 56.287 -0.028 0.000 1.003 311 K CB -0.134 32.350 32.500 -0.028 0.000 0.793 311 K HN 0.058 nan 8.250 nan 0.000 0.494 312 D N 1.268 121.653 120.400 -0.025 0.000 2.535 312 D HA 0.106 4.746 4.640 0.001 0.000 0.229 312 D C -0.372 175.932 176.300 0.007 0.000 1.238 312 D CA -0.176 53.817 54.000 -0.010 0.000 0.824 312 D CB 0.537 41.330 40.800 -0.011 0.000 1.045 312 D HN 0.132 nan 8.370 nan 0.000 0.500 313 R N 0.984 121.488 120.500 0.006 0.000 2.491 313 R HA 0.264 4.605 4.340 0.001 0.000 0.283 313 R C 0.004 176.355 176.300 0.086 0.000 1.072 313 R CA -0.633 55.491 56.100 0.040 0.000 1.048 313 R CB 1.318 31.619 30.300 0.001 0.000 0.983 313 R HN -0.008 nan 8.270 nan 0.000 0.450 314 L N 2.711 123.990 121.223 0.093 0.000 2.265 314 L HA 0.072 4.412 4.340 0.001 0.000 0.288 314 L C 1.406 178.344 176.870 0.113 0.000 1.058 314 L CA 0.384 55.271 54.840 0.078 0.000 0.809 314 L CB 1.552 43.641 42.059 0.050 0.000 1.179 314 L HN 0.772 nan 8.230 nan 0.000 0.429 315 S N 1.410 117.167 115.700 0.094 0.000 2.383 315 S HA -0.203 4.268 4.470 0.001 0.000 0.229 315 S C 1.482 176.120 174.600 0.064 0.000 1.030 315 S CA 1.571 59.823 58.200 0.086 0.000 1.002 315 S CB -0.944 62.299 63.200 0.072 0.000 0.829 315 S HN 0.862 nan 8.310 nan 0.000 0.467 316 T N -1.094 113.492 114.554 0.053 0.000 3.043 316 T HA 0.298 4.648 4.350 0.001 0.000 0.263 316 T C 0.447 175.171 174.700 0.039 0.000 1.094 316 T CA 0.245 62.377 62.100 0.053 0.000 1.127 316 T CB -0.234 68.638 68.868 0.007 0.000 0.905 316 T HN 0.258 nan 8.240 nan 0.000 0.490 317 V N 1.796 121.738 119.914 0.045 0.000 2.488 317 V HA 0.427 4.547 4.120 0.001 0.000 0.293 317 V C -0.641 175.492 176.094 0.065 0.000 1.027 317 V CA -0.831 61.494 62.300 0.042 0.000 0.862 317 V CB 1.701 33.549 31.823 0.042 0.000 1.008 317 V HN 0.245 nan 8.190 nan 0.000 0.428 318 T N 3.298 117.884 114.554 0.054 0.000 2.756 318 T HA 0.430 4.781 4.350 0.001 0.000 0.290 318 T C 0.309 175.030 174.700 0.036 0.000 0.985 318 T CA -0.370 61.787 62.100 0.095 0.000 0.955 318 T CB 1.008 69.959 68.868 0.138 0.000 0.930 318 T HN 0.837 nan 8.240 nan 0.000 0.451 319 T N 1.685 116.272 114.554 0.056 0.000 2.771 319 T HA 0.631 4.981 4.350 0.001 0.000 0.291 319 T C -0.133 174.623 174.700 0.093 0.000 0.954 319 T CA -0.844 61.269 62.100 0.022 0.000 1.045 319 T CB 0.419 69.265 68.868 -0.037 0.000 0.917 319 T HN 0.499 nan 8.240 nan 0.000 0.484 320 I N 1.127 121.755 120.570 0.097 0.000 2.436 320 I HA 0.477 4.648 4.170 0.001 0.000 0.289 320 I C -0.331 175.957 176.117 0.285 0.000 1.010 320 I CA -1.067 60.350 61.300 0.195 0.000 1.098 320 I CB 1.544 39.611 38.000 0.111 0.000 1.266 320 I HN 0.564 nan 8.210 nan 0.000 0.434 321 K N 5.503 126.085 120.400 0.303 0.000 2.484 321 K HA 0.205 4.526 4.320 0.001 0.000 0.280 321 K C -0.634 176.177 176.600 0.352 0.000 1.013 321 K CA -0.251 56.201 56.287 0.275 0.000 1.029 321 K CB 0.546 33.192 32.500 0.243 0.000 0.902 321 K HN 0.516 nan 8.250 nan 0.000 0.481 322 V N 6.427 126.473 119.914 0.220 0.000 2.446 322 V HA 0.035 4.155 4.120 0.001 0.000 0.276 322 V C -1.833 174.422 176.094 0.269 0.000 1.030 322 V CA -1.413 61.042 62.300 0.258 0.000 1.033 322 V CB 0.162 31.980 31.823 -0.009 0.000 0.993 322 V HN 0.688 nan 8.190 nan 0.000 0.477 323 P HA 0.079 nan 4.420 nan 0.000 0.269 323 P C -0.357 177.025 177.300 0.136 0.000 1.215 323 P CA -0.379 62.838 63.100 0.195 0.000 0.780 323 P CB 0.286 32.075 31.700 0.147 0.000 0.898 324 Q N 1.799 121.649 119.800 0.084 0.000 2.398 324 Q HA -0.002 4.339 4.340 0.001 0.000 0.329 324 Q C 0.932 176.965 176.000 0.056 0.000 1.079 324 Q CA 1.103 56.942 55.803 0.060 0.000 1.041 324 Q CB -1.151 27.609 28.738 0.036 0.000 1.084 324 Q HN 0.900 nan 8.270 nan 0.000 0.386 325 G N 1.343 110.176 108.800 0.056 0.000 2.179 325 G HA2 -0.296 3.665 3.960 0.001 0.000 0.260 325 G HA3 -0.296 3.665 3.960 0.001 0.000 0.260 325 G C -0.010 174.926 174.900 0.060 0.000 0.977 325 G CA 0.164 45.291 45.100 0.045 0.000 0.641 325 G HN 1.351 nan 8.290 nan 0.000 0.533 326 V N -0.096 119.879 119.914 0.101 0.000 2.427 326 V HA 0.692 4.812 4.120 0.001 0.000 0.286 326 V C -0.289 175.891 176.094 0.143 0.000 1.034 326 V CA -0.584 61.799 62.300 0.137 0.000 0.893 326 V CB 1.886 33.837 31.823 0.213 0.000 0.982 326 V HN 0.210 nan 8.190 nan 0.000 0.452 327 D N 7.624 128.081 120.400 0.094 0.000 2.365 327 D HA 0.090 4.730 4.640 0.001 0.000 0.237 327 D C 1.101 177.427 176.300 0.044 0.000 1.190 327 D CA -0.504 53.508 54.000 0.019 0.000 0.867 327 D CB 0.635 41.408 40.800 -0.044 0.000 1.050 327 D HN 0.859 nan 8.370 nan 0.000 0.491 328 W N 4.620 125.928 121.300 0.013 0.000 2.363 328 W HA -0.140 4.521 4.660 0.002 0.000 0.296 328 W C 1.031 177.635 176.519 0.142 0.000 1.212 328 W CA 0.041 57.378 57.345 -0.014 0.000 1.260 328 W CB -0.752 28.370 29.460 -0.563 0.000 1.131 328 W HN 0.327 nan 8.180 nan 0.000 0.530 329 L N 1.487 121.995 121.223 -1.192 0.000 2.056 329 L HA -0.213 4.127 4.340 0.001 0.000 0.207 329 L C 2.801 179.472 176.870 -0.332 0.000 1.078 329 L CA 1.990 56.158 54.840 -1.121 0.000 0.749 329 L CB -0.459 40.903 42.059 -1.163 0.000 0.901 329 L HN -0.064 nan 8.230 nan 0.000 0.433 330 K N 0.082 120.356 120.400 -0.210 0.000 2.057 330 K HA -0.114 4.206 4.320 0.001 0.000 0.207 330 K C 1.995 178.642 176.600 0.078 0.000 1.049 330 K CA 1.515 57.774 56.287 -0.046 0.000 0.931 330 K CB -0.313 32.165 32.500 -0.037 0.000 0.714 330 K HN 0.394 nan 8.250 nan 0.000 0.440 331 A N 0.500 123.405 122.820 0.142 0.000 1.877 331 A HA -0.102 4.218 4.320 0.001 0.000 0.216 331 A C 2.353 180.105 177.584 0.280 0.000 1.186 331 A CA 2.074 54.237 52.037 0.210 0.000 0.620 331 A CB -1.131 18.038 19.000 0.282 0.000 0.822 331 A HN 0.375 nan 8.150 nan 0.000 0.443 332 A N -0.663 122.364 122.820 0.346 0.000 1.892 332 A HA -0.275 4.046 4.320 0.001 0.000 0.218 332 A C 2.138 179.848 177.584 0.209 0.000 1.188 332 A CA 1.909 54.142 52.037 0.326 0.000 0.631 332 A CB -0.678 18.565 19.000 0.405 0.000 0.822 332 A HN 0.670 nan 8.150 nan 0.000 0.447 333 Q N -2.235 117.648 119.800 0.137 0.000 2.084 333 Q HA -0.194 4.146 4.340 0.001 0.000 0.202 333 Q C 2.026 178.092 176.000 0.111 0.000 0.978 333 Q CA 1.764 57.621 55.803 0.090 0.000 0.844 333 Q CB -0.366 28.394 28.738 0.037 0.000 0.898 333 Q HN 0.841 nan 8.270 nan 0.000 0.426 334 Y N 0.810 121.131 120.300 0.035 0.000 2.165 334 Y HA -0.285 4.266 4.550 0.001 0.000 0.286 334 Y C 2.194 178.121 175.900 0.044 0.000 1.155 334 Y CA 1.534 59.647 58.100 0.023 0.000 1.164 334 Y CB -0.224 38.251 38.460 0.025 0.000 0.978 334 Y HN 0.103 nan 8.280 nan 0.000 0.513 335 A N -0.317 122.669 122.820 0.276 0.000 1.930 335 A HA -0.179 4.142 4.320 0.001 0.000 0.217 335 A C 2.182 179.853 177.584 0.145 0.000 1.175 335 A CA 1.766 53.962 52.037 0.263 0.000 0.627 335 A CB -0.765 18.409 19.000 0.289 0.000 0.815 335 A HN 0.592 nan 8.150 nan 0.000 0.443 336 M N -0.044 119.616 119.600 0.101 0.000 2.132 336 M HA -0.023 4.457 4.480 0.001 0.000 0.263 336 M C 1.725 178.018 176.300 -0.012 0.000 1.065 336 M CA 1.848 57.186 55.300 0.063 0.000 1.122 336 M CB -0.419 32.224 32.600 0.070 0.000 1.365 336 M HN 0.309 nan 8.290 nan 0.000 0.411 337 K N -0.870 119.484 120.400 -0.076 0.000 2.103 337 K HA -0.070 4.251 4.320 0.001 0.000 0.204 337 K C 1.915 178.374 176.600 -0.236 0.000 1.052 337 K CA 1.812 58.017 56.287 -0.136 0.000 0.945 337 K CB -0.390 32.021 32.500 -0.148 0.000 0.722 337 K HN 0.644 nan 8.250 nan 0.000 0.443 338 T N -2.408 111.914 114.554 -0.387 0.000 2.894 338 T HA -0.078 4.273 4.350 0.001 0.000 0.258 338 T C 1.525 175.883 174.700 -0.570 0.000 1.043 338 T CA 0.787 62.507 62.100 -0.632 0.000 1.141 338 T CB -0.160 68.072 68.868 -1.061 0.000 0.873 338 T HN 0.244 nan 8.240 nan 0.000 0.449 339 Y N 0.322 120.576 120.300 -0.076 0.000 2.563 339 Y HA 0.538 5.089 4.550 0.001 0.000 0.250 339 Y C 0.711 176.605 175.900 -0.010 0.000 1.126 339 Y CA -0.946 57.137 58.100 -0.029 0.000 1.231 339 Y CB 0.585 39.043 38.460 -0.003 0.000 1.288 339 Y HN -0.064 nan 8.280 nan 0.000 0.537 340 L N 0.962 122.253 121.223 0.112 0.000 3.843 340 L HA -0.203 4.138 4.340 0.001 0.000 0.411 340 L C -0.313 176.618 176.870 0.103 0.000 1.205 340 L CA 0.340 55.230 54.840 0.083 0.000 0.945 340 L CB -1.609 40.486 42.059 0.060 0.000 1.929 340 L HN 0.171 nan 8.230 nan 0.000 0.934 341 V N -1.004 118.992 119.914 0.138 0.000 2.435 341 V HA 0.502 4.622 4.120 0.001 0.000 0.290 341 V C 0.398 176.564 176.094 0.120 0.000 1.030 341 V CA -0.422 61.945 62.300 0.113 0.000 0.881 341 V CB 2.022 33.897 31.823 0.086 0.000 0.983 341 V HN 0.284 nan 8.190 nan 0.000 0.445 342 E N 5.455 125.715 120.200 0.100 0.000 2.194 342 E HA 0.511 4.862 4.350 0.001 0.000 0.284 342 E C -0.751 175.923 176.600 0.122 0.000 1.035 342 E CA -0.591 55.878 56.400 0.115 0.000 0.836 342 E CB 1.105 30.863 29.700 0.096 0.000 1.070 342 E HN 0.827 nan 8.360 nan 0.000 0.401 343 I N 0.826 121.501 120.570 0.175 0.000 2.608 343 I HA 0.526 4.696 4.170 0.001 0.000 0.295 343 I C -0.565 175.723 176.117 0.285 0.000 1.049 343 I CA -0.599 60.818 61.300 0.195 0.000 1.063 343 I CB 2.354 40.487 38.000 0.222 0.000 1.248 343 I HN 0.142 nan 8.210 nan 0.000 0.424 344 S N 2.339 118.187 115.700 0.247 0.000 2.664 344 S HA 0.845 5.315 4.470 0.001 0.000 0.304 344 S C 0.266 174.947 174.600 0.136 0.000 1.099 344 S CA -0.326 58.002 58.200 0.214 0.000 1.003 344 S CB 1.680 64.933 63.200 0.089 0.000 1.092 344 S HN 1.036 nan 8.310 nan 0.000 0.525 345 G N 0.115 108.777 108.800 -0.230 0.000 2.630 345 G HA2 0.611 4.572 3.960 0.001 0.000 0.223 345 G HA3 0.611 4.572 3.960 0.001 0.000 0.223 345 G C 0.335 174.843 174.900 -0.653 0.000 1.434 345 G CA -0.237 44.247 45.100 -1.028 0.000 1.057 345 G HN 0.824 nan 8.290 nan 0.000 0.570 346 G N -1.832 106.504 108.800 -0.774 0.000 2.532 346 G HA2 0.537 4.498 3.960 0.001 0.000 0.291 346 G HA3 0.537 4.498 3.960 0.001 0.000 0.291 346 G C -1.194 173.489 174.900 -0.363 0.000 1.349 346 G CA -0.635 44.176 45.100 -0.482 0.000 1.038 346 G HN 0.614 nan 8.290 nan 0.000 0.518 347 L N -0.634 120.400 121.223 -0.317 0.000 2.493 347 L HA 0.522 4.862 4.340 0.001 0.000 0.265 347 L C 0.987 177.652 176.870 -0.340 0.000 0.954 347 L CA 0.411 55.044 54.840 -0.346 0.000 0.844 347 L CB 1.455 43.295 42.059 -0.365 0.000 1.302 347 L HN 1.193 nan 8.230 nan 0.000 0.405 348 G N 5.186 113.779 108.800 -0.345 0.000 2.634 348 G HA2 -0.301 3.659 3.960 0.001 0.000 0.318 348 G HA3 -0.301 3.659 3.960 0.001 0.000 0.318 348 G C -1.579 173.271 174.900 -0.085 0.000 1.207 348 G CA 0.407 45.412 45.100 -0.158 0.000 0.987 348 G HN 0.543 nan 8.290 nan 0.000 0.547 349 P HA 0.006 nan 4.420 nan 0.000 0.222 349 P C 1.598 178.861 177.300 -0.062 0.000 1.147 349 P CA 2.782 65.880 63.100 -0.004 0.000 0.790 349 P CB -0.378 31.368 31.700 0.077 0.000 0.780 350 T N -3.955 110.505 114.554 -0.157 0.000 3.122 350 T HA 0.467 4.817 4.350 0.001 0.000 0.250 350 T C 0.871 175.400 174.700 -0.285 0.000 1.067 350 T CA -0.364 61.574 62.100 -0.270 0.000 0.966 350 T CB -0.574 68.019 68.868 -0.459 0.000 1.002 350 T HN 0.070 nan 8.240 nan 0.000 0.542 351 A N 0.690 123.375 122.820 -0.226 0.000 2.520 351 A HA 0.532 4.853 4.320 0.001 0.000 0.245 351 A C 1.755 179.213 177.584 -0.211 0.000 1.072 351 A CA 0.255 52.147 52.037 -0.242 0.000 0.761 351 A CB -1.083 17.828 19.000 -0.150 0.000 1.004 351 A HN 1.454 nan 8.150 nan 0.000 0.499 352 G N 1.520 110.124 108.800 -0.327 0.000 2.189 352 G HA2 -0.317 3.643 3.960 0.001 0.000 0.267 352 G HA3 -0.317 3.643 3.960 0.001 0.000 0.267 352 G C 0.679 175.458 174.900 -0.203 0.000 0.975 352 G CA 0.991 45.978 45.100 -0.188 0.000 0.644 352 G HN 0.827 nan 8.290 nan 0.000 0.537 353 Q N -0.967 118.670 119.800 -0.272 0.000 2.402 353 Q HA 0.435 4.776 4.340 0.001 0.000 0.231 353 Q C 1.002 176.872 176.000 -0.216 0.000 0.888 353 Q CA 1.119 56.820 55.803 -0.170 0.000 0.938 353 Q CB 1.337 30.009 28.738 -0.111 0.000 1.086 353 Q HN 1.060 nan 8.270 nan 0.000 0.543 354 V N -2.882 116.797 119.914 -0.391 0.000 3.078 354 V HA 0.576 4.697 4.120 0.001 0.000 0.311 354 V C -1.058 174.752 176.094 -0.472 0.000 1.138 354 V CA -1.218 60.889 62.300 -0.320 0.000 1.007 354 V CB 1.344 32.967 31.823 -0.333 0.000 1.045 354 V HN -0.044 nan 8.190 nan 0.000 0.432 355 F N 0.948 120.842 119.950 -0.093 0.000 2.377 355 F HA 0.768 5.296 4.527 0.001 0.000 0.328 355 F C 0.881 176.587 175.800 -0.156 0.000 1.094 355 F CA -0.492 57.456 58.000 -0.087 0.000 1.093 355 F CB 1.527 40.567 39.000 0.067 0.000 1.214 355 F HN 0.378 nan 8.300 nan 0.000 0.518 356 R N 2.632 123.168 120.500 0.059 0.000 2.476 356 R HA 0.556 4.897 4.340 0.001 0.000 0.305 356 R C -1.389 174.893 176.300 -0.030 0.000 0.965 356 R CA -0.615 55.473 56.100 -0.020 0.000 0.867 356 R CB 1.857 32.130 30.300 -0.045 0.000 1.176 356 R HN 0.585 nan 8.270 nan 0.000 0.447 357 I N 2.061 122.579 120.570 -0.086 0.000 2.330 357 I HA 0.305 4.475 4.170 0.001 0.000 0.289 357 I C 0.683 176.769 176.117 -0.051 0.000 1.001 357 I CA -0.541 60.695 61.300 -0.108 0.000 1.193 357 I CB 1.955 39.820 38.000 -0.225 0.000 1.345 357 I HN 0.659 nan 8.210 nan 0.000 0.461 358 G N 7.112 115.898 108.800 -0.023 0.000 2.372 358 G HA2 0.614 4.575 3.960 0.001 0.000 0.283 358 G HA3 0.614 4.575 3.960 0.001 0.000 0.283 358 G C -0.626 174.269 174.900 -0.008 0.000 1.177 358 G CA -0.431 44.669 45.100 0.000 0.000 0.842 358 G HN 0.513 nan 8.290 nan 0.000 0.503 359 L N 2.759 123.987 121.223 0.008 0.000 2.384 359 L HA 0.459 4.799 4.340 0.001 0.000 0.261 359 L C -0.223 176.705 176.870 0.097 0.000 1.024 359 L CA -0.120 54.720 54.840 0.001 0.000 0.899 359 L CB 0.893 42.926 42.059 -0.045 0.000 1.243 359 L HN 0.350 nan 8.230 nan 0.000 0.449 360 M N 1.529 121.183 119.600 0.090 0.000 2.267 360 M HA 0.525 5.006 4.480 0.001 0.000 0.289 360 M C 0.806 177.207 176.300 0.169 0.000 1.043 360 M CA -0.280 55.133 55.300 0.189 0.000 0.928 360 M CB 2.222 34.879 32.600 0.095 0.000 1.613 360 M HN 0.624 nan 8.290 nan 0.000 0.450 361 G N 1.702 110.715 108.800 0.356 0.000 2.634 361 G HA2 -0.296 3.665 3.960 0.001 0.000 0.318 361 G HA3 -0.296 3.665 3.960 0.001 0.000 0.318 361 G C 0.648 175.575 174.900 0.045 0.000 1.207 361 G CA 0.400 45.609 45.100 0.181 0.000 0.987 361 G HN 0.661 nan 8.290 nan 0.000 0.547 362 Q N 0.891 120.710 119.800 0.031 0.000 2.291 362 Q HA -0.057 4.284 4.340 0.001 0.000 0.206 362 Q C 2.071 178.058 176.000 -0.022 0.000 0.976 362 Q CA 1.578 57.382 55.803 0.003 0.000 0.875 362 Q CB -0.233 28.513 28.738 0.013 0.000 0.927 362 Q HN 0.622 nan 8.270 nan 0.000 0.450 363 N N -0.188 118.499 118.700 -0.021 0.000 2.280 363 N HA 0.080 4.820 4.740 0.001 0.000 0.192 363 N C -0.140 175.320 175.510 -0.084 0.000 1.109 363 N CA 0.194 53.221 53.050 -0.038 0.000 0.855 363 N CB 0.589 39.067 38.487 -0.015 0.000 0.974 363 N HN 0.040 nan 8.380 nan 0.000 0.482 364 A N 1.049 123.781 122.820 -0.147 0.000 3.078 364 A HA 0.385 4.706 4.320 0.001 0.000 0.279 364 A C 0.382 177.835 177.584 -0.218 0.000 1.594 364 A CA -0.359 51.521 52.037 -0.262 0.000 1.301 364 A CB -0.741 17.870 19.000 -0.649 0.000 1.162 364 A HN 0.147 nan 8.150 nan 0.000 0.585 365 T N -3.217 111.254 114.554 -0.138 0.000 2.906 365 T HA 0.465 4.815 4.350 0.001 0.000 0.295 365 T C 1.176 175.822 174.700 -0.090 0.000 1.075 365 T CA 0.193 62.230 62.100 -0.105 0.000 1.005 365 T CB 1.146 69.969 68.868 -0.074 0.000 1.136 365 T HN 0.617 nan 8.240 nan 0.000 0.498 366 T N -0.285 114.224 114.554 -0.075 0.000 2.720 366 T HA -0.158 4.193 4.350 0.001 0.000 0.268 366 T C 1.401 176.067 174.700 -0.055 0.000 1.037 366 T CA 1.703 63.765 62.100 -0.064 0.000 1.144 366 T CB -0.712 68.126 68.868 -0.050 0.000 0.864 366 T HN 0.694 nan 8.240 nan 0.000 0.444 367 E N 1.177 121.348 120.200 -0.049 0.000 2.077 367 E HA -0.012 4.339 4.350 0.001 0.000 0.193 367 E C 2.556 179.127 176.600 -0.049 0.000 0.989 367 E CA 1.115 57.490 56.400 -0.043 0.000 0.800 367 E CB -0.217 29.462 29.700 -0.035 0.000 0.746 367 E HN 0.554 nan 8.360 nan 0.000 0.452 368 R N -0.151 120.317 120.500 -0.054 0.000 2.153 368 R HA 0.039 4.379 4.340 0.001 0.000 0.218 368 R C 2.249 178.510 176.300 -0.065 0.000 1.072 368 R CA 0.556 56.622 56.100 -0.056 0.000 0.990 368 R CB -0.103 30.166 30.300 -0.051 0.000 0.889 368 R HN 0.051 nan 8.270 nan 0.000 0.452 369 V N 1.693 121.562 119.914 -0.075 0.000 2.295 369 V HA -0.258 3.863 4.120 0.001 0.000 0.246 369 V C 1.475 177.529 176.094 -0.067 0.000 1.049 369 V CA 2.010 64.260 62.300 -0.083 0.000 1.024 369 V CB -0.371 31.395 31.823 -0.095 0.000 0.648 369 V HN 0.238 nan 8.190 nan 0.000 0.447 370 D N -0.478 119.888 120.400 -0.057 0.000 2.144 370 D HA -0.161 4.479 4.640 0.001 0.000 0.199 370 D C 2.284 178.552 176.300 -0.053 0.000 0.984 370 D CA 1.167 55.140 54.000 -0.045 0.000 0.834 370 D CB -0.280 40.498 40.800 -0.037 0.000 0.955 370 D HN 0.246 nan 8.370 nan 0.000 0.465 371 R N 0.898 121.359 120.500 -0.064 0.000 2.073 371 R HA -0.060 4.280 4.340 0.001 0.000 0.234 371 R C 2.092 178.339 176.300 -0.088 0.000 1.134 371 R CA 0.984 57.031 56.100 -0.088 0.000 0.952 371 R CB -1.027 29.223 30.300 -0.083 0.000 0.850 371 R HN 0.084 nan 8.270 nan 0.000 0.433 372 V N 0.397 120.272 119.914 -0.066 0.000 2.407 372 V HA -0.153 3.968 4.120 0.001 0.000 0.248 372 V C 2.138 178.219 176.094 -0.021 0.000 1.055 372 V CA 1.773 64.043 62.300 -0.050 0.000 1.049 372 V CB -0.281 31.501 31.823 -0.068 0.000 0.662 372 V HN 0.390 nan 8.190 nan 0.000 0.455 373 L N -0.230 120.975 121.223 -0.029 0.000 2.017 373 L HA -0.224 4.116 4.340 0.001 0.000 0.208 373 L C 2.698 179.594 176.870 0.044 0.000 1.073 373 L CA 2.303 57.153 54.840 0.016 0.000 0.745 373 L CB -0.671 41.391 42.059 0.005 0.000 0.894 373 L HN 0.444 nan 8.230 nan 0.000 0.432 374 Q N -0.091 119.704 119.800 -0.008 0.000 2.020 374 Q HA -0.228 4.112 4.340 0.001 0.000 0.202 374 Q C 2.320 178.304 176.000 -0.026 0.000 0.982 374 Q CA 2.438 58.227 55.803 -0.025 0.000 0.838 374 Q CB -0.278 28.412 28.738 -0.079 0.000 0.899 374 Q HN 0.401 nan 8.270 nan 0.000 0.423 375 V N 0.627 120.498 119.914 -0.072 0.000 2.358 375 V HA -0.198 3.922 4.120 0.001 0.000 0.246 375 V C 2.162 178.313 176.094 0.096 0.000 1.047 375 V CA 1.991 64.271 62.300 -0.034 0.000 1.035 375 V CB -0.765 30.989 31.823 -0.115 0.000 0.658 375 V HN 0.493 nan 8.190 nan 0.000 0.452 376 F N 1.647 121.542 119.950 -0.092 0.000 2.075 376 F HA -0.206 4.322 4.527 0.002 0.000 0.297 376 F C 2.636 178.348 175.800 -0.147 0.000 1.113 376 F CA 2.639 60.529 58.000 -0.184 0.000 1.218 376 F CB -0.862 37.952 39.000 -0.311 0.000 0.984 376 F HN 0.414 nan 8.300 nan 0.000 0.472 377 Q N 0.508 120.227 119.800 -0.136 0.000 2.112 377 Q HA -0.275 4.066 4.340 0.001 0.000 0.206 377 Q C 1.936 177.887 176.000 -0.083 0.000 0.987 377 Q CA 2.318 58.071 55.803 -0.083 0.000 0.858 377 Q CB -0.742 28.046 28.738 0.083 0.000 0.905 377 Q HN 0.648 nan 8.270 nan 0.000 0.420 378 E N 0.494 120.685 120.200 -0.015 0.000 2.047 378 E HA -0.143 4.207 4.350 0.001 0.000 0.191 378 E C 2.103 178.651 176.600 -0.088 0.000 0.987 378 E CA 0.974 57.392 56.400 0.030 0.000 0.799 378 E CB -0.158 29.669 29.700 0.211 0.000 0.752 378 E HN 0.558 nan 8.360 nan 0.000 0.449 379 A N 0.972 123.764 122.820 -0.047 0.000 1.902 379 A HA -0.157 4.164 4.320 0.001 0.000 0.217 379 A C 2.499 179.920 177.584 -0.272 0.000 1.181 379 A CA 1.280 53.239 52.037 -0.131 0.000 0.623 379 A CB -0.690 18.359 19.000 0.082 0.000 0.818 379 A HN 0.117 nan 8.150 nan 0.000 0.443 380 V N -0.249 119.470 119.914 -0.325 0.000 2.358 380 V HA -0.212 3.909 4.120 0.001 0.000 0.246 380 V C 3.050 179.054 176.094 -0.149 0.000 1.047 380 V CA 1.862 64.018 62.300 -0.239 0.000 1.035 380 V CB -1.169 30.467 31.823 -0.311 0.000 0.658 380 V HN 0.614 nan 8.190 nan 0.000 0.452 381 A N -0.011 122.718 122.820 -0.150 0.000 1.972 381 A HA -0.114 4.207 4.320 0.001 0.000 0.219 381 A C 2.403 179.887 177.584 -0.167 0.000 1.169 381 A CA 1.965 53.931 52.037 -0.119 0.000 0.635 381 A CB -0.689 18.262 19.000 -0.081 0.000 0.810 381 A HN 0.573 nan 8.150 nan 0.000 0.446 382 A N -0.217 122.421 122.820 -0.304 0.000 1.933 382 A HA 0.007 4.328 4.320 0.001 0.000 0.218 382 A C 2.070 179.495 177.584 -0.265 0.000 1.175 382 A CA 2.043 53.828 52.037 -0.421 0.000 0.628 382 A CB -0.849 17.491 19.000 -1.100 0.000 0.814 382 A HN 1.211 nan 8.150 nan 0.000 0.444 383 V N -3.482 116.313 119.914 -0.198 0.000 3.621 383 V HA 0.308 4.429 4.120 0.001 0.000 0.285 383 V C 0.508 176.574 176.094 -0.046 0.000 1.346 383 V CA 0.302 62.546 62.300 -0.094 0.000 1.104 383 V CB -0.573 31.223 31.823 -0.045 0.000 0.913 383 V HN 0.355 nan 8.190 nan 0.000 0.432 384 K N 1.675 122.043 120.400 -0.054 0.000 2.138 384 K HA 0.550 4.871 4.320 0.001 0.000 0.263 384 K C -2.111 174.469 176.600 -0.034 0.000 0.965 384 K CA -1.799 54.471 56.287 -0.029 0.000 0.868 384 K CB 1.298 33.782 32.500 -0.027 0.000 1.083 384 K HN 0.180 nan 8.250 nan 0.000 0.443 385 P HA 0.000 nan 4.420 nan 0.000 0.216 385 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 385 P CB 0.000 31.692 31.700 -0.013 0.000 0.726