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 3ojn_1_B DATA FIRST_RESID 4 DATA SEQUENCE EIPKPVAPAP DILRCAYAEL VVTDLAKSRN FYVDVLGLHV SYEDENQIYL DATA SEQUENCE RSFEEFIHHN LVLTKGPVAA LKAMAFRVRT PEDVDKAEAY YQELGCRTER DATA SEQUENCE RKDGFVKGIG DALRVEDPLG FPYEFFFETT HVERLHMRYD LYSAGELVRL DATA SEQUENCE DHFNQVTPDV PRGRKYLEDL GFRVTEDIQD DEGTTYAAWM HRKGTVHDTA DATA SEQUENCE LTGGNGPRLH HVAFSTHEKH NIIQICDKMG ALRISDRIER GPGRHGVSNA DATA SEQUENCE FYLYILDPDN HRIEIYTQDY YTGDPDNPTI TWNVHDNQRR DWWGNPVVPS DATA SEQUENCE WYTEASKVLD LDGNVQEIIE RTDDSELEVT IGADGFSFTR AGDEDGSYHG DATA SEQUENCE QASKGFKLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.591 176.600 -0.015 0.000 1.382 4 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 4 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 5 I N 5.558 126.124 120.570 -0.006 0.000 2.322 5 I HA 0.259 4.414 4.170 -0.024 0.000 0.292 5 I C -2.125 173.990 176.117 -0.003 0.000 1.060 5 I CA -1.825 59.465 61.300 -0.017 0.000 1.309 5 I CB 0.705 38.699 38.000 -0.010 0.000 1.415 5 I HN 0.070 nan 8.210 nan 0.000 0.492 6 P HA 0.066 nan 4.420 nan 0.000 0.274 6 P C -0.815 176.454 177.300 -0.052 0.000 1.231 6 P CA -0.632 62.446 63.100 -0.037 0.000 0.790 6 P CB 0.877 32.544 31.700 -0.054 0.000 0.951 7 K N 2.983 123.360 120.400 -0.039 0.000 2.316 7 K HA 0.277 4.583 4.320 -0.024 0.000 0.289 7 K C -2.114 174.419 176.600 -0.112 0.000 1.070 7 K CA -1.685 54.576 56.287 -0.044 0.000 0.928 7 K CB -0.257 32.244 32.500 0.002 0.000 1.039 7 K HN 0.289 nan 8.250 nan 0.000 0.480 8 P HA -0.064 nan 4.420 nan 0.000 0.268 8 P C 0.589 177.812 177.300 -0.128 0.000 1.208 8 P CA -0.447 62.483 63.100 -0.284 0.000 0.777 8 P CB 0.752 32.060 31.700 -0.654 0.000 0.875 9 V N 0.695 120.553 119.914 -0.093 0.000 2.548 9 V HA -0.103 4.002 4.120 -0.024 0.000 0.249 9 V C 1.219 177.305 176.094 -0.014 0.000 1.055 9 V CA 1.612 63.888 62.300 -0.040 0.000 1.065 9 V CB -1.141 30.661 31.823 -0.034 0.000 0.681 9 V HN 0.673 nan 8.190 nan 0.000 0.462 10 A N 2.299 125.104 122.820 -0.025 0.000 2.477 10 A HA 0.370 4.675 4.320 -0.024 0.000 0.246 10 A C -1.982 175.686 177.584 0.140 0.000 1.078 10 A CA -0.846 51.212 52.037 0.036 0.000 0.770 10 A CB -0.456 18.561 19.000 0.029 0.000 1.011 10 A HN 0.302 nan 8.150 nan 0.000 0.494 11 P HA 0.278 nan 4.420 nan 0.000 0.271 11 P C -0.126 177.212 177.300 0.064 0.000 1.216 11 P CA 0.095 63.244 63.100 0.081 0.000 0.776 11 P CB 0.752 32.459 31.700 0.013 0.000 0.881 12 A N 5.474 128.235 122.820 -0.099 0.000 2.462 12 A HA 0.402 4.707 4.320 -0.024 0.000 0.243 12 A C -1.826 175.542 177.584 -0.358 0.000 1.076 12 A CA -1.153 50.561 52.037 -0.537 0.000 0.773 12 A CB -1.172 17.478 19.000 -0.583 0.000 1.010 12 A HN 0.454 nan 8.150 nan 0.000 0.493 13 P HA 0.060 nan 4.420 nan 0.000 0.269 13 P C -0.820 176.331 177.300 -0.247 0.000 1.215 13 P CA -0.145 62.788 63.100 -0.279 0.000 0.780 13 P CB 0.540 32.036 31.700 -0.341 0.000 0.898 14 D N 2.467 122.768 120.400 -0.166 0.000 2.374 14 D HA 0.194 4.819 4.640 -0.024 0.000 0.240 14 D C -0.194 176.029 176.300 -0.127 0.000 1.229 14 D CA -0.242 53.668 54.000 -0.149 0.000 0.895 14 D CB -0.548 40.190 40.800 -0.103 0.000 1.046 14 D HN 0.194 nan 8.370 nan 0.000 0.498 15 I N 4.867 125.324 120.570 -0.187 0.000 2.371 15 I HA 0.064 4.220 4.170 -0.024 0.000 0.290 15 I C 1.587 177.615 176.117 -0.147 0.000 1.028 15 I CA -0.600 60.612 61.300 -0.147 0.000 1.345 15 I CB 1.620 39.466 38.000 -0.256 0.000 1.407 15 I HN 0.311 nan 8.210 nan 0.000 0.501 16 L N 5.996 127.183 121.223 -0.059 0.000 2.084 16 L HA 0.134 4.459 4.340 -0.024 0.000 0.202 16 L C 0.633 177.486 176.870 -0.028 0.000 1.074 16 L CA 0.824 55.641 54.840 -0.037 0.000 0.757 16 L CB -0.134 41.922 42.059 -0.005 0.000 0.918 16 L HN 0.697 nan 8.230 nan 0.000 0.444 17 R N -1.524 118.987 120.500 0.019 0.000 2.825 17 R HA 0.277 4.603 4.340 -0.024 0.000 0.274 17 R C -0.831 175.534 176.300 0.108 0.000 1.026 17 R CA -0.869 55.258 56.100 0.046 0.000 0.867 17 R CB 0.126 30.422 30.300 -0.006 0.000 1.268 17 R HN 0.064 nan 8.270 nan 0.000 0.491 18 C N 0.239 119.543 119.300 0.007 0.000 2.657 18 C HA 0.719 5.164 4.460 -0.024 0.000 0.420 18 C C 1.266 176.100 174.990 -0.259 0.000 1.323 18 C CA 0.355 59.160 59.018 -0.355 0.000 1.894 18 C CB 0.190 27.360 27.740 -0.950 0.000 2.681 18 C HN 0.961 nan 8.230 nan 0.000 0.613 19 A N 2.443 125.160 122.820 -0.172 0.000 1.917 19 A HA 0.593 4.899 4.320 -0.024 0.000 0.200 19 A C 0.230 177.911 177.584 0.162 0.000 1.671 19 A CA 0.625 52.687 52.037 0.041 0.000 1.034 19 A CB 0.084 19.249 19.000 0.275 0.000 1.057 19 A HN 1.667 nan 8.150 nan 0.000 0.507 20 Y N -3.048 117.297 120.300 0.076 0.000 2.656 20 Y HA 0.743 5.278 4.550 -0.026 0.000 0.334 20 Y C -0.832 175.119 175.900 0.085 0.000 1.179 20 Y CA -1.208 56.952 58.100 0.101 0.000 1.050 20 Y CB 0.595 39.154 38.460 0.165 0.000 1.308 20 Y HN 0.427 nan 8.280 nan 0.000 0.456 21 A N 1.639 124.545 122.820 0.142 0.000 2.365 21 A HA 0.626 4.931 4.320 -0.024 0.000 0.318 21 A C -1.303 176.306 177.584 0.042 0.000 1.091 21 A CA -0.783 51.178 52.037 -0.126 0.000 0.763 21 A CB 1.590 20.502 19.000 -0.147 0.000 1.248 21 A HN 0.802 nan 8.150 nan 0.000 0.442 22 E N 2.463 122.620 120.200 -0.072 0.000 2.113 22 E HA 0.540 4.875 4.350 -0.024 0.000 0.273 22 E C -1.473 175.031 176.600 -0.160 0.000 0.924 22 E CA -0.325 56.035 56.400 -0.066 0.000 0.764 22 E CB 0.607 30.297 29.700 -0.018 0.000 1.104 22 E HN 0.617 nan 8.360 nan 0.000 0.406 23 L N 4.511 125.620 121.223 -0.189 0.000 2.307 23 L HA 0.414 4.739 4.340 -0.024 0.000 0.284 23 L C -0.369 176.422 176.870 -0.131 0.000 1.023 23 L CA -1.213 53.483 54.840 -0.240 0.000 0.810 23 L CB 1.761 43.607 42.059 -0.354 0.000 1.231 23 L HN 0.355 nan 8.230 nan 0.000 0.423 24 V N 3.937 123.812 119.914 -0.064 0.000 2.530 24 V HA 0.296 4.401 4.120 -0.024 0.000 0.282 24 V C 0.232 176.393 176.094 0.112 0.000 1.048 24 V CA -0.460 61.846 62.300 0.009 0.000 0.997 24 V CB 1.407 33.237 31.823 0.010 0.000 0.987 24 V HN 0.557 nan 8.190 nan 0.000 0.477 25 V N 1.801 121.757 119.914 0.071 0.000 2.914 25 V HA 0.633 4.738 4.120 -0.024 0.000 0.314 25 V C 0.710 176.825 176.094 0.035 0.000 1.084 25 V CA 0.171 62.522 62.300 0.086 0.000 0.963 25 V CB 1.730 33.611 31.823 0.098 0.000 1.025 25 V HN 0.843 nan 8.190 nan 0.000 0.432 26 T N -1.969 112.594 114.554 0.014 0.000 3.035 26 T HA 0.134 4.469 4.350 -0.024 0.000 0.259 26 T C 0.429 175.129 174.700 -0.000 0.000 1.078 26 T CA 1.189 63.288 62.100 -0.002 0.000 1.132 26 T CB -0.082 68.773 68.868 -0.022 0.000 0.900 26 T HN 0.834 nan 8.240 nan 0.000 0.480 27 D N 0.299 120.702 120.400 0.005 0.000 2.421 27 D HA 0.256 4.882 4.640 -0.024 0.000 0.254 27 D C 0.568 176.881 176.300 0.023 0.000 1.238 27 D CA -0.612 53.393 54.000 0.008 0.000 0.919 27 D CB 1.690 42.489 40.800 -0.001 0.000 1.152 27 D HN 0.008 nan 8.370 nan 0.000 0.552 28 L N 4.423 125.659 121.223 0.022 0.000 2.046 28 L HA -0.011 4.314 4.340 -0.024 0.000 0.208 28 L C 2.186 179.080 176.870 0.040 0.000 1.077 28 L CA 2.293 57.151 54.840 0.030 0.000 0.747 28 L CB -0.466 41.603 42.059 0.016 0.000 0.896 28 L HN 0.534 nan 8.230 nan 0.000 0.432 29 A N -0.890 121.947 122.820 0.028 0.000 1.902 29 A HA -0.231 4.074 4.320 -0.024 0.000 0.217 29 A C 2.334 179.943 177.584 0.042 0.000 1.181 29 A CA 1.882 53.936 52.037 0.029 0.000 0.623 29 A CB -0.454 18.555 19.000 0.016 0.000 0.818 29 A HN 0.460 nan 8.150 nan 0.000 0.443 30 K N -0.079 120.343 120.400 0.037 0.000 2.057 30 K HA -0.067 4.238 4.320 -0.024 0.000 0.207 30 K C 2.317 178.965 176.600 0.079 0.000 1.049 30 K CA 1.508 57.819 56.287 0.039 0.000 0.931 30 K CB -0.170 32.336 32.500 0.011 0.000 0.714 30 K HN 0.429 nan 8.250 nan 0.000 0.440 31 S N 0.731 116.495 115.700 0.106 0.000 2.383 31 S HA -0.114 4.341 4.470 -0.024 0.000 0.227 31 S C 1.864 176.646 174.600 0.304 0.000 1.026 31 S CA 0.888 59.220 58.200 0.221 0.000 0.981 31 S CB -0.122 63.220 63.200 0.236 0.000 0.818 31 S HN 0.287 nan 8.310 nan 0.000 0.472 32 R N 1.932 122.540 120.500 0.180 0.000 2.081 32 R HA -0.091 4.235 4.340 -0.024 0.000 0.235 32 R C 2.283 178.654 176.300 0.120 0.000 1.131 32 R CA 1.325 57.512 56.100 0.144 0.000 0.960 32 R CB -0.418 29.924 30.300 0.069 0.000 0.856 32 R HN 0.420 nan 8.270 nan 0.000 0.436 33 N N -0.052 118.706 118.700 0.096 0.000 2.094 33 N HA -0.238 4.488 4.740 -0.024 0.000 0.191 33 N C 1.725 177.272 175.510 0.063 0.000 1.023 33 N CA 1.593 54.681 53.050 0.062 0.000 0.857 33 N CB -0.178 38.342 38.487 0.055 0.000 1.013 33 N HN 0.195 nan 8.380 nan 0.000 0.426 34 F N 0.721 120.624 119.950 -0.078 0.000 2.060 34 F HA -0.117 4.400 4.527 -0.017 0.000 0.295 34 F C 1.830 177.485 175.800 -0.241 0.000 1.120 34 F CA 1.375 59.252 58.000 -0.205 0.000 1.205 34 F CB -0.671 38.132 39.000 -0.328 0.000 0.986 34 F HN 0.018 nan 8.300 nan 0.000 0.470 35 Y N -0.780 119.547 120.300 0.046 0.000 2.395 35 Y HA -0.068 4.468 4.550 -0.024 0.000 0.293 35 Y C 2.181 177.970 175.900 -0.184 0.000 1.123 35 Y CA 1.223 59.258 58.100 -0.108 0.000 1.227 35 Y CB -0.543 37.926 38.460 0.014 0.000 1.012 35 Y HN -0.064 nan 8.280 nan 0.000 0.552 36 V N -0.970 118.948 119.914 0.007 0.000 2.490 36 V HA -0.103 4.002 4.120 -0.024 0.000 0.238 36 V C 1.586 177.610 176.094 -0.116 0.000 1.056 36 V CA 1.362 63.621 62.300 -0.068 0.000 1.075 36 V CB -0.321 31.485 31.823 -0.027 0.000 0.746 36 V HN 0.165 nan 8.190 nan 0.000 0.479 37 D N 0.472 120.819 120.400 -0.088 0.000 2.123 37 D HA -0.084 4.541 4.640 -0.024 0.000 0.200 37 D C 2.124 178.340 176.300 -0.140 0.000 0.976 37 D CA 1.263 55.208 54.000 -0.093 0.000 0.831 37 D CB -0.077 40.691 40.800 -0.052 0.000 0.974 37 D HN 0.280 nan 8.370 nan 0.000 0.469 38 V N 0.958 120.752 119.914 -0.199 0.000 2.273 38 V HA -0.108 3.997 4.120 -0.024 0.000 0.242 38 V C 2.527 178.423 176.094 -0.330 0.000 1.035 38 V CA 1.039 63.174 62.300 -0.275 0.000 1.013 38 V CB -0.370 31.223 31.823 -0.384 0.000 0.652 38 V HN 0.128 nan 8.190 nan 0.000 0.452 39 L N 0.117 121.083 121.223 -0.429 0.000 2.446 39 L HA 0.280 4.606 4.340 -0.024 0.000 0.219 39 L C 1.737 178.424 176.870 -0.305 0.000 1.116 39 L CA 0.952 55.555 54.840 -0.394 0.000 0.844 39 L CB -0.390 41.380 42.059 -0.482 0.000 0.970 39 L HN 0.647 nan 8.230 nan 0.000 0.457 40 G N 0.765 109.399 108.800 -0.276 0.000 2.136 40 G HA2 -0.263 3.682 3.960 -0.024 0.000 0.242 40 G HA3 -0.263 3.682 3.960 -0.024 0.000 0.242 40 G C 0.204 174.858 174.900 -0.411 0.000 0.989 40 G CA -0.216 44.703 45.100 -0.301 0.000 0.682 40 G HN 0.192 nan 8.290 nan 0.000 0.522 41 L N 1.056 122.090 121.223 -0.315 0.000 2.467 41 L HA 0.320 4.645 4.340 -0.024 0.000 0.270 41 L C 0.997 177.665 176.870 -0.337 0.000 1.205 41 L CA -0.558 54.118 54.840 -0.273 0.000 0.828 41 L CB 0.373 42.332 42.059 -0.167 0.000 1.101 41 L HN 0.202 nan 8.230 nan 0.000 0.479 42 H N 1.505 120.579 119.070 0.006 0.000 2.489 42 H HA 0.218 4.761 4.556 -0.022 0.000 0.322 42 H C -0.589 174.747 175.328 0.013 0.000 1.091 42 H CA -0.663 55.398 56.048 0.023 0.000 1.291 42 H CB 1.572 31.363 29.762 0.048 0.000 1.436 42 H HN 0.206 nan 8.280 nan 0.000 0.480 43 V N 3.593 123.564 119.914 0.094 0.000 2.427 43 V HA -0.049 4.056 4.120 -0.024 0.000 0.268 43 V C 1.096 177.225 176.094 0.059 0.000 1.046 43 V CA 0.211 62.548 62.300 0.062 0.000 0.970 43 V CB 1.044 32.886 31.823 0.031 0.000 1.001 43 V HN 0.839 nan 8.190 nan 0.000 0.476 44 S N 3.438 119.159 115.700 0.036 0.000 2.406 44 S HA 0.106 4.561 4.470 -0.024 0.000 0.224 44 S C -0.022 174.628 174.600 0.083 0.000 1.030 44 S CA 0.747 58.915 58.200 -0.053 0.000 0.958 44 S CB 0.049 63.020 63.200 -0.383 0.000 0.811 44 S HN 0.745 nan 8.310 nan 0.000 0.489 45 Y N 0.958 121.263 120.300 0.010 0.000 2.565 45 Y HA 0.434 4.970 4.550 -0.023 0.000 0.330 45 Y C -1.887 174.094 175.900 0.135 0.000 1.150 45 Y CA -1.079 57.039 58.100 0.030 0.000 1.055 45 Y CB 0.940 39.341 38.460 -0.098 0.000 1.337 45 Y HN 0.185 nan 8.280 nan 0.000 0.457 46 E N 3.027 122.865 120.200 -0.603 0.000 2.392 46 E HA 0.585 4.921 4.350 -0.024 0.000 0.279 46 E C -2.015 174.250 176.600 -0.558 0.000 0.964 46 E CA -0.926 55.272 56.400 -0.337 0.000 0.777 46 E CB 3.013 32.635 29.700 -0.130 0.000 1.249 46 E HN 0.496 nan 8.360 nan 0.000 0.449 47 D N 0.953 121.240 120.400 -0.187 0.000 2.837 47 D HA 0.171 4.796 4.640 -0.024 0.000 0.294 47 D C 0.255 176.545 176.300 -0.017 0.000 1.158 47 D CA -0.593 53.351 54.000 -0.093 0.000 1.073 47 D CB 0.137 40.956 40.800 0.031 0.000 1.419 47 D HN 0.398 nan 8.370 nan 0.000 0.584 48 E N -0.686 119.517 120.200 0.006 0.000 2.409 48 E HA 0.043 4.379 4.350 -0.024 0.000 0.198 48 E C 0.735 177.348 176.600 0.021 0.000 1.024 48 E CA 0.863 57.269 56.400 0.010 0.000 0.861 48 E CB -0.246 29.461 29.700 0.012 0.000 0.788 48 E HN 0.305 nan 8.360 nan 0.000 0.521 49 N N -0.308 118.416 118.700 0.041 0.000 2.332 49 N HA 0.097 4.822 4.740 -0.024 0.000 0.190 49 N C -0.115 175.415 175.510 0.032 0.000 1.117 49 N CA 0.263 53.337 53.050 0.040 0.000 0.883 49 N CB 0.745 39.265 38.487 0.055 0.000 1.089 49 N HN 0.138 nan 8.380 nan 0.000 0.480 50 Q N 0.152 119.987 119.800 0.057 0.000 2.377 50 Q HA 0.546 4.872 4.340 -0.024 0.000 0.279 50 Q C -1.281 174.743 176.000 0.041 0.000 1.049 50 Q CA -0.459 55.352 55.803 0.013 0.000 0.825 50 Q CB 3.009 31.774 28.738 0.046 0.000 1.401 50 Q HN 0.004 nan 8.270 nan 0.000 0.404 51 I N 1.478 122.005 120.570 -0.073 0.000 2.465 51 I HA 0.387 4.542 4.170 -0.024 0.000 0.291 51 I C -1.315 174.720 176.117 -0.137 0.000 1.014 51 I CA -0.755 60.538 61.300 -0.010 0.000 1.093 51 I CB 1.258 39.244 38.000 -0.024 0.000 1.267 51 I HN 0.515 nan 8.210 nan 0.000 0.431 52 Y N 6.428 126.712 120.300 -0.027 0.000 2.331 52 Y HA 0.642 5.179 4.550 -0.023 0.000 0.338 52 Y C -0.324 175.550 175.900 -0.043 0.000 0.976 52 Y CA -0.641 57.417 58.100 -0.070 0.000 1.137 52 Y CB 1.329 39.800 38.460 0.018 0.000 1.172 52 Y HN 0.282 nan 8.280 nan 0.000 0.478 53 L N 4.994 126.257 121.223 0.066 0.000 2.370 53 L HA 0.727 5.053 4.340 -0.024 0.000 0.266 53 L C -0.581 176.359 176.870 0.116 0.000 1.002 53 L CA -1.089 53.787 54.840 0.060 0.000 0.818 53 L CB 2.468 44.519 42.059 -0.014 0.000 1.325 53 L HN 0.633 nan 8.230 nan 0.000 0.418 54 R N 0.267 120.840 120.500 0.122 0.000 2.837 54 R HA 0.726 5.052 4.340 -0.024 0.000 0.271 54 R C -0.710 175.712 176.300 0.203 0.000 0.993 54 R CA -0.686 55.504 56.100 0.148 0.000 0.931 54 R CB 1.864 32.209 30.300 0.076 0.000 1.206 54 R HN 0.635 nan 8.270 nan 0.000 0.474 55 S N 0.944 116.778 115.700 0.223 0.000 2.624 55 S HA 0.118 4.573 4.470 -0.024 0.000 0.263 55 S C 0.698 175.459 174.600 0.268 0.000 1.287 55 S CA -0.724 57.636 58.200 0.265 0.000 0.990 55 S CB 0.412 63.790 63.200 0.296 0.000 0.950 55 S HN 0.598 nan 8.310 nan 0.000 0.561 56 F N 1.288 121.314 119.950 0.126 0.000 2.161 56 F HA -0.032 4.480 4.527 -0.024 0.000 0.300 56 F C 2.105 177.929 175.800 0.040 0.000 1.089 56 F CA 1.847 59.870 58.000 0.039 0.000 1.282 56 F CB -0.327 38.744 39.000 0.119 0.000 1.010 56 F HN 0.766 nan 8.300 nan 0.000 0.485 57 E N -0.518 119.770 120.200 0.147 0.000 2.463 57 E HA -0.001 4.334 4.350 -0.024 0.000 0.193 57 E C 0.108 176.734 176.600 0.044 0.000 1.041 57 E CA -0.170 56.270 56.400 0.068 0.000 0.879 57 E CB 0.123 29.920 29.700 0.161 0.000 0.997 57 E HN 0.188 nan 8.360 nan 0.000 0.478 58 E N 0.395 120.616 120.200 0.034 0.000 2.331 58 E HA 0.053 4.389 4.350 -0.024 0.000 0.272 58 E C -0.003 176.595 176.600 -0.002 0.000 1.036 58 E CA -0.251 56.146 56.400 -0.005 0.000 0.864 58 E CB 0.464 30.150 29.700 -0.024 0.000 1.035 58 E HN 0.128 nan 8.360 nan 0.000 0.408 59 F N 3.983 123.859 119.950 -0.124 0.000 2.752 59 F HA 0.337 4.850 4.527 -0.023 0.000 0.310 59 F C 0.575 176.255 175.800 -0.199 0.000 1.097 59 F CA -0.655 57.243 58.000 -0.169 0.000 1.238 59 F CB -0.505 38.357 39.000 -0.229 0.000 1.061 59 F HN 0.372 nan 8.300 nan 0.000 0.591 60 I N -0.495 119.519 120.570 -0.926 0.000 3.138 60 I HA 0.098 4.254 4.170 -0.024 0.000 0.288 60 I C 2.079 178.049 176.117 -0.245 0.000 1.148 60 I CA -0.337 60.623 61.300 -0.565 0.000 1.315 60 I CB 0.281 37.962 38.000 -0.533 0.000 1.426 60 I HN 0.152 nan 8.210 nan 0.000 0.615 61 H N 2.400 121.303 119.070 -0.278 0.000 2.387 61 H HA -0.111 4.430 4.556 -0.025 0.000 0.299 61 H C -0.145 175.147 175.328 -0.059 0.000 1.099 61 H CA 1.944 57.898 56.048 -0.157 0.000 1.315 61 H CB 0.173 29.847 29.762 -0.146 0.000 1.380 61 H HN 0.825 nan 8.280 nan 0.000 0.513 62 H N -2.978 116.064 119.070 -0.046 0.000 3.037 62 H HA 0.160 4.702 4.556 -0.023 0.000 0.336 62 H C -0.730 174.610 175.328 0.020 0.000 1.323 62 H CA -0.606 55.422 56.048 -0.034 0.000 1.159 62 H CB 0.492 30.279 29.762 0.040 0.000 1.882 62 H HN 0.042 nan 8.280 nan 0.000 0.535 63 N N -0.276 118.576 118.700 0.253 0.000 2.227 63 N HA 0.188 4.914 4.740 -0.024 0.000 0.196 63 N C -0.672 175.056 175.510 0.363 0.000 1.142 63 N CA 0.006 53.231 53.050 0.291 0.000 0.887 63 N CB 1.115 39.783 38.487 0.301 0.000 1.022 63 N HN 0.247 nan 8.380 nan 0.000 0.500 64 L N 0.970 122.364 121.223 0.285 0.000 2.543 64 L HA 0.472 4.798 4.340 -0.024 0.000 0.265 64 L C -1.755 175.048 176.870 -0.111 0.000 0.945 64 L CA -0.767 54.149 54.840 0.127 0.000 0.869 64 L CB 1.910 44.023 42.059 0.090 0.000 1.294 64 L HN -0.298 nan 8.230 nan 0.000 0.405 65 V N 5.836 125.614 119.914 -0.226 0.000 2.417 65 V HA 0.515 4.620 4.120 -0.024 0.000 0.291 65 V C -0.238 175.639 176.094 -0.362 0.000 1.024 65 V CA -0.548 61.441 62.300 -0.519 0.000 0.861 65 V CB 1.654 33.045 31.823 -0.719 0.000 0.985 65 V HN 0.579 nan 8.190 nan 0.000 0.436 66 L N 4.374 125.385 121.223 -0.355 0.000 2.287 66 L HA 0.599 4.924 4.340 -0.024 0.000 0.287 66 L C 0.012 176.769 176.870 -0.188 0.000 1.022 66 L CA -0.094 54.609 54.840 -0.229 0.000 0.814 66 L CB 1.686 43.640 42.059 -0.175 0.000 1.217 66 L HN 0.586 nan 8.230 nan 0.000 0.420 67 T N 2.577 117.053 114.554 -0.129 0.000 2.792 67 T HA 0.212 4.548 4.350 -0.024 0.000 0.280 67 T C -0.196 174.482 174.700 -0.036 0.000 0.990 67 T CA -0.662 61.386 62.100 -0.087 0.000 0.960 67 T CB 1.738 70.555 68.868 -0.085 0.000 0.939 67 T HN 0.411 nan 8.240 nan 0.000 0.439 68 K N 2.260 122.650 120.400 -0.017 0.000 2.412 68 K HA 0.482 4.787 4.320 -0.024 0.000 0.281 68 K C 0.253 176.853 176.600 -0.000 0.000 1.027 68 K CA -0.042 56.244 56.287 -0.001 0.000 0.989 68 K CB 0.049 32.551 32.500 0.004 0.000 0.935 68 K HN 0.830 nan 8.250 nan 0.000 0.475 69 G N 3.236 112.038 108.800 0.003 0.000 2.645 69 G HA2 0.299 4.244 3.960 -0.024 0.000 0.292 69 G HA3 0.299 4.244 3.960 -0.024 0.000 0.292 69 G C -2.427 172.473 174.900 -0.001 0.000 1.415 69 G CA -0.934 44.167 45.100 0.001 0.000 0.785 69 G HN 0.465 nan 8.290 nan 0.000 0.483 70 P HA 0.109 nan 4.420 nan 0.000 0.225 70 P C 0.151 177.444 177.300 -0.012 0.000 1.156 70 P CA 0.572 63.667 63.100 -0.008 0.000 0.787 70 P CB 0.651 32.346 31.700 -0.009 0.000 0.802 71 V N 0.558 120.466 119.914 -0.010 0.000 2.488 71 V HA 0.498 4.603 4.120 -0.024 0.000 0.293 71 V C 0.059 176.154 176.094 0.001 0.000 1.027 71 V CA -1.399 60.893 62.300 -0.014 0.000 0.862 71 V CB 1.338 33.150 31.823 -0.019 0.000 1.008 71 V HN 0.088 nan 8.190 nan 0.000 0.428 72 A N 4.057 126.876 122.820 -0.002 0.000 2.520 72 A HA 0.788 5.094 4.320 -0.024 0.000 0.245 72 A C 0.476 178.124 177.584 0.106 0.000 1.072 72 A CA 0.853 52.921 52.037 0.050 0.000 0.761 72 A CB 0.214 19.162 19.000 -0.087 0.000 1.004 72 A HN 1.959 nan 8.150 nan 0.000 0.499 73 A N 1.664 124.615 122.820 0.217 0.000 2.549 73 A HA 0.522 4.827 4.320 -0.024 0.000 0.291 73 A C -1.069 176.518 177.584 0.005 0.000 1.034 73 A CA -0.605 51.510 52.037 0.131 0.000 0.655 73 A CB 0.195 19.206 19.000 0.018 0.000 1.299 73 A HN 1.944 nan 8.150 nan 0.000 0.427 74 L N 0.907 122.092 121.223 -0.064 0.000 2.361 74 L HA 0.522 4.847 4.340 -0.024 0.000 0.278 74 L C 1.075 177.872 176.870 -0.121 0.000 1.113 74 L CA 0.522 55.274 54.840 -0.146 0.000 0.849 74 L CB 0.582 42.564 42.059 -0.128 0.000 1.155 74 L HN 0.863 nan 8.230 nan 0.000 0.452 75 K N 3.880 124.197 120.400 -0.138 0.000 2.242 75 K HA 0.469 4.775 4.320 -0.024 0.000 0.200 75 K C -0.171 176.332 176.600 -0.162 0.000 1.050 75 K CA 0.655 56.868 56.287 -0.123 0.000 0.981 75 K CB 0.374 32.815 32.500 -0.097 0.000 0.795 75 K HN 0.759 nan 8.250 nan 0.000 0.477 76 A N 0.740 123.434 122.820 -0.210 0.000 2.540 76 A HA 0.482 4.788 4.320 -0.024 0.000 0.297 76 A C -1.508 175.805 177.584 -0.452 0.000 1.056 76 A CA -0.709 51.156 52.037 -0.286 0.000 0.700 76 A CB 1.184 20.008 19.000 -0.294 0.000 1.280 76 A HN 0.148 nan 8.150 nan 0.000 0.398 77 M N 2.241 121.516 119.600 -0.543 0.000 2.066 77 M HA 0.548 5.014 4.480 -0.024 0.000 0.340 77 M C 0.068 175.789 176.300 -0.965 0.000 1.053 77 M CA -0.129 54.550 55.300 -1.035 0.000 0.983 77 M CB 1.504 33.422 32.600 -1.138 0.000 1.520 77 M HN 0.937 nan 8.290 nan 0.000 0.428 78 A N 4.350 126.595 122.820 -0.958 0.000 2.304 78 A HA 0.858 5.163 4.320 -0.024 0.000 0.323 78 A C -1.337 175.884 177.584 -0.605 0.000 1.195 78 A CA -0.418 51.172 52.037 -0.744 0.000 0.826 78 A CB 0.533 18.901 19.000 -1.053 0.000 1.184 78 A HN 0.732 nan 8.150 nan 0.000 0.496 79 F N 0.990 120.803 119.950 -0.227 0.000 2.495 79 F HA 0.552 5.066 4.527 -0.023 0.000 0.327 79 F C 0.702 176.360 175.800 -0.235 0.000 1.103 79 F CA -0.468 57.437 58.000 -0.158 0.000 0.949 79 F CB 1.863 40.758 39.000 -0.175 0.000 1.142 79 F HN 0.625 nan 8.300 nan 0.000 0.457 80 R N 2.616 123.003 120.500 -0.188 0.000 2.308 80 R HA 0.637 4.962 4.340 -0.024 0.000 0.305 80 R C -0.848 175.345 176.300 -0.178 0.000 1.053 80 R CA -0.538 55.202 56.100 -0.600 0.000 0.957 80 R CB 1.001 30.965 30.300 -0.559 0.000 1.022 80 R HN 0.647 nan 8.270 nan 0.000 0.461 81 V N 1.776 121.620 119.914 -0.117 0.000 2.966 81 V HA 0.416 4.521 4.120 -0.024 0.000 0.317 81 V C 1.216 177.387 176.094 0.129 0.000 1.070 81 V CA -0.779 61.545 62.300 0.040 0.000 1.008 81 V CB 1.772 33.644 31.823 0.081 0.000 1.070 81 V HN 0.912 nan 8.190 nan 0.000 0.457 82 R N 0.709 121.253 120.500 0.075 0.000 2.115 82 R HA 0.047 4.372 4.340 -0.024 0.000 0.230 82 R C 0.822 177.144 176.300 0.036 0.000 1.111 82 R CA 1.592 57.749 56.100 0.094 0.000 0.976 82 R CB -0.036 30.271 30.300 0.012 0.000 0.870 82 R HN 1.059 nan 8.270 nan 0.000 0.445 83 T N -4.974 109.502 114.554 -0.130 0.000 2.864 83 T HA 0.363 4.698 4.350 -0.024 0.000 0.299 83 T C -2.431 172.025 174.700 -0.408 0.000 1.166 83 T CA -1.952 59.847 62.100 -0.501 0.000 1.007 83 T CB 2.175 70.863 68.868 -0.300 0.000 1.219 83 T HN -0.258 nan 8.240 nan 0.000 0.506 84 P HA -0.063 nan 4.420 nan 0.000 0.216 84 P C 1.017 178.289 177.300 -0.046 0.000 1.150 84 P CA 1.150 64.160 63.100 -0.150 0.000 0.843 84 P CB 0.057 31.676 31.700 -0.135 0.000 0.787 85 E N -0.904 119.242 120.200 -0.089 0.000 2.268 85 E HA -0.131 4.205 4.350 -0.024 0.000 0.195 85 E C 1.583 178.167 176.600 -0.027 0.000 0.995 85 E CA 0.779 57.152 56.400 -0.044 0.000 0.836 85 E CB -0.775 28.889 29.700 -0.059 0.000 0.763 85 E HN 0.314 nan 8.360 nan 0.000 0.491 86 D N -0.347 120.031 120.400 -0.037 0.000 2.269 86 D HA -0.078 4.548 4.640 -0.024 0.000 0.208 86 D C 1.695 177.997 176.300 0.003 0.000 0.963 86 D CA 0.544 54.525 54.000 -0.032 0.000 0.864 86 D CB 0.321 41.097 40.800 -0.040 0.000 0.936 86 D HN 0.086 nan 8.370 nan 0.000 0.505 87 V N 1.671 121.624 119.914 0.066 0.000 2.358 87 V HA -0.195 3.910 4.120 -0.024 0.000 0.246 87 V C 1.984 178.136 176.094 0.097 0.000 1.047 87 V CA 1.478 63.854 62.300 0.127 0.000 1.035 87 V CB -0.331 31.609 31.823 0.194 0.000 0.658 87 V HN 0.057 nan 8.190 nan 0.000 0.452 88 D N 0.288 120.730 120.400 0.071 0.000 2.123 88 D HA -0.182 4.443 4.640 -0.024 0.000 0.196 88 D C 2.216 178.547 176.300 0.051 0.000 0.992 88 D CA 1.336 55.373 54.000 0.061 0.000 0.833 88 D CB -0.191 40.634 40.800 0.041 0.000 0.954 88 D HN 0.435 nan 8.370 nan 0.000 0.455 89 K N 0.647 121.058 120.400 0.019 0.000 2.057 89 K HA -0.067 4.239 4.320 -0.024 0.000 0.207 89 K C 2.198 178.807 176.600 0.016 0.000 1.049 89 K CA 1.111 57.401 56.287 0.006 0.000 0.931 89 K CB -0.093 32.381 32.500 -0.043 0.000 0.714 89 K HN 0.023 nan 8.250 nan 0.000 0.440 90 A N 1.489 124.285 122.820 -0.039 0.000 1.902 90 A HA -0.249 4.056 4.320 -0.024 0.000 0.217 90 A C 2.074 179.773 177.584 0.193 0.000 1.181 90 A CA 1.734 53.735 52.037 -0.060 0.000 0.623 90 A CB -0.477 18.328 19.000 -0.325 0.000 0.818 90 A HN 0.401 nan 8.150 nan 0.000 0.443 91 E N -0.247 120.051 120.200 0.163 0.000 2.038 91 E HA -0.151 4.185 4.350 -0.024 0.000 0.195 91 E C 2.196 178.906 176.600 0.183 0.000 1.000 91 E CA 1.134 57.650 56.400 0.193 0.000 0.803 91 E CB -0.275 29.515 29.700 0.149 0.000 0.750 91 E HN 0.538 nan 8.360 nan 0.000 0.448 92 A N 0.133 123.034 122.820 0.135 0.000 1.908 92 A HA -0.218 4.088 4.320 -0.024 0.000 0.218 92 A C 2.053 179.705 177.584 0.113 0.000 1.181 92 A CA 1.579 53.678 52.037 0.104 0.000 0.627 92 A CB -0.940 18.105 19.000 0.075 0.000 0.818 92 A HN 0.580 nan 8.150 nan 0.000 0.445 93 Y N -1.362 118.934 120.300 -0.008 0.000 2.163 93 Y HA -0.233 4.303 4.550 -0.025 0.000 0.288 93 Y C 2.188 178.008 175.900 -0.134 0.000 1.136 93 Y CA 2.090 60.129 58.100 -0.101 0.000 1.147 93 Y CB -0.324 38.027 38.460 -0.182 0.000 0.987 93 Y HN 0.372 nan 8.280 nan 0.000 0.509 94 Y N 0.335 120.761 120.300 0.209 0.000 2.314 94 Y HA -0.216 4.320 4.550 -0.024 0.000 0.293 94 Y C 2.506 178.437 175.900 0.051 0.000 1.129 94 Y CA 1.656 59.843 58.100 0.145 0.000 1.201 94 Y CB -0.433 38.143 38.460 0.194 0.000 0.999 94 Y HN 0.222 nan 8.280 nan 0.000 0.541 95 Q N -0.129 119.772 119.800 0.168 0.000 2.084 95 Q HA -0.243 4.083 4.340 -0.024 0.000 0.202 95 Q C 2.138 178.146 176.000 0.013 0.000 0.978 95 Q CA 1.703 57.559 55.803 0.088 0.000 0.844 95 Q CB -0.132 28.653 28.738 0.078 0.000 0.898 95 Q HN 0.541 nan 8.270 nan 0.000 0.426 96 E N 0.661 120.835 120.200 -0.044 0.000 2.106 96 E HA -0.155 4.180 4.350 -0.024 0.000 0.192 96 E C 1.682 178.202 176.600 -0.132 0.000 0.984 96 E CA 0.535 56.872 56.400 -0.105 0.000 0.806 96 E CB 0.043 29.642 29.700 -0.167 0.000 0.750 96 E HN 0.323 nan 8.360 nan 0.000 0.458 97 L N -0.409 120.714 121.223 -0.166 0.000 2.549 97 L HA 0.007 4.332 4.340 -0.024 0.000 0.229 97 L C 1.411 178.247 176.870 -0.057 0.000 1.158 97 L CA 0.655 55.411 54.840 -0.140 0.000 0.842 97 L CB -0.196 41.763 42.059 -0.166 0.000 0.952 97 L HN 0.458 nan 8.230 nan 0.000 0.452 98 G N -0.902 107.887 108.800 -0.019 0.000 2.132 98 G HA2 -0.239 3.707 3.960 -0.024 0.000 0.228 98 G HA3 -0.239 3.707 3.960 -0.024 0.000 0.228 98 G C 0.113 175.026 174.900 0.023 0.000 1.000 98 G CA -0.091 45.007 45.100 -0.003 0.000 0.693 98 G HN 0.318 nan 8.290 nan 0.000 0.515 99 C N -0.060 119.282 119.300 0.071 0.000 2.398 99 C HA 0.718 5.163 4.460 -0.024 0.000 0.364 99 C C 1.212 176.252 174.990 0.083 0.000 1.219 99 C CA -0.858 58.215 59.018 0.092 0.000 2.312 99 C CB 1.089 28.948 27.740 0.198 0.000 2.428 99 C HN 0.631 nan 8.230 nan 0.000 0.564 100 R N 1.200 121.729 120.500 0.050 0.000 2.491 100 R HA 0.471 4.796 4.340 -0.024 0.000 0.283 100 R C 0.087 176.421 176.300 0.057 0.000 1.072 100 R CA 0.475 56.601 56.100 0.044 0.000 1.048 100 R CB 0.587 30.899 30.300 0.019 0.000 0.983 100 R HN 0.996 nan 8.270 nan 0.000 0.450 101 T N -0.108 114.492 114.554 0.076 0.000 2.883 101 T HA 0.415 4.751 4.350 -0.024 0.000 0.301 101 T C -1.020 173.753 174.700 0.122 0.000 1.158 101 T CA -0.979 61.180 62.100 0.098 0.000 1.007 101 T CB 1.998 70.945 68.868 0.132 0.000 1.186 101 T HN 0.620 nan 8.240 nan 0.000 0.499 102 E N 0.388 120.692 120.200 0.173 0.000 2.278 102 E HA 0.552 4.888 4.350 -0.024 0.000 0.272 102 E C -1.418 175.391 176.600 0.348 0.000 0.890 102 E CA -0.792 55.757 56.400 0.250 0.000 0.770 102 E CB 1.866 31.763 29.700 0.329 0.000 1.212 102 E HN 0.608 nan 8.360 nan 0.000 0.415 103 R N 3.114 123.755 120.500 0.235 0.000 2.437 103 R HA 0.443 4.768 4.340 -0.024 0.000 0.310 103 R C -1.210 175.127 176.300 0.062 0.000 0.955 103 R CA -0.412 55.807 56.100 0.199 0.000 0.851 103 R CB 1.010 31.396 30.300 0.142 0.000 1.161 103 R HN 0.430 nan 8.270 nan 0.000 0.446 104 R N 4.133 124.626 120.500 -0.011 0.000 2.435 104 R HA 0.246 4.572 4.340 -0.024 0.000 0.308 104 R C 0.264 176.524 176.300 -0.067 0.000 0.975 104 R CA -0.881 55.101 56.100 -0.197 0.000 0.867 104 R CB 1.507 31.404 30.300 -0.673 0.000 1.171 104 R HN 0.469 nan 8.270 nan 0.000 0.470 105 K N 0.899 121.280 120.400 -0.032 0.000 2.211 105 K HA -0.121 4.184 4.320 -0.024 0.000 0.204 105 K C 0.249 176.850 176.600 0.002 0.000 1.047 105 K CA 1.411 57.705 56.287 0.010 0.000 0.935 105 K CB 0.294 32.799 32.500 0.008 0.000 0.728 105 K HN 0.539 nan 8.250 nan 0.000 0.452 106 D N -0.254 120.118 120.400 -0.046 0.000 2.462 106 D HA 0.163 4.788 4.640 -0.024 0.000 0.221 106 D C 0.420 176.679 176.300 -0.068 0.000 1.173 106 D CA 0.247 54.218 54.000 -0.050 0.000 0.831 106 D CB 0.738 41.501 40.800 -0.063 0.000 1.001 106 D HN 0.218 nan 8.370 nan 0.000 0.499 107 G N 0.275 109.034 108.800 -0.070 0.000 2.699 107 G HA2 -0.259 3.686 3.960 -0.024 0.000 0.686 107 G HA3 -0.259 3.686 3.960 -0.024 0.000 0.686 107 G C 0.039 174.874 174.900 -0.108 0.000 1.301 107 G CA -0.828 44.264 45.100 -0.012 0.000 0.816 107 G HN 0.136 nan 8.290 nan 0.000 0.595 108 F N 0.162 120.132 119.950 0.034 0.000 2.446 108 F HA 0.358 4.870 4.527 -0.025 0.000 0.292 108 F C 1.805 177.622 175.800 0.027 0.000 1.096 108 F CA 1.237 59.259 58.000 0.037 0.000 1.438 108 F CB 0.499 39.535 39.000 0.060 0.000 1.107 108 F HN 0.710 nan 8.300 nan 0.000 0.546 109 V N -2.440 117.593 119.914 0.198 0.000 3.001 109 V HA 0.471 4.577 4.120 -0.024 0.000 0.314 109 V C -0.418 175.700 176.094 0.040 0.000 1.099 109 V CA -1.758 60.627 62.300 0.143 0.000 0.989 109 V CB 1.566 33.452 31.823 0.104 0.000 1.040 109 V HN -0.113 nan 8.190 nan 0.000 0.434 110 K N 1.151 121.538 120.400 -0.021 0.000 2.414 110 K HA 0.486 4.791 4.320 -0.024 0.000 0.272 110 K C 1.213 177.507 176.600 -0.510 0.000 0.993 110 K CA 0.887 56.943 56.287 -0.385 0.000 0.964 110 K CB 0.528 32.578 32.500 -0.750 0.000 0.925 110 K HN 1.617 nan 8.250 nan 0.000 0.487 111 G N 1.294 109.709 108.800 -0.641 0.000 2.179 111 G HA2 -0.212 3.733 3.960 -0.024 0.000 0.260 111 G HA3 -0.212 3.733 3.960 -0.024 0.000 0.260 111 G C 0.020 174.698 174.900 -0.370 0.000 0.977 111 G CA -0.158 44.484 45.100 -0.763 0.000 0.641 111 G HN 0.415 nan 8.290 nan 0.000 0.533 112 I N 1.067 121.482 120.570 -0.258 0.000 2.474 112 I HA 0.620 4.775 4.170 -0.024 0.000 0.294 112 I C 1.235 177.302 176.117 -0.083 0.000 1.005 112 I CA -0.043 61.121 61.300 -0.226 0.000 1.113 112 I CB 1.050 38.874 38.000 -0.293 0.000 1.289 112 I HN 0.117 nan 8.210 nan 0.000 0.436 113 G N 3.480 112.284 108.800 0.006 0.000 2.975 113 G HA2 0.057 4.002 3.960 -0.024 0.000 0.159 113 G HA3 0.057 4.002 3.960 -0.024 0.000 0.159 113 G C -0.457 174.517 174.900 0.124 0.000 1.525 113 G CA -0.112 45.023 45.100 0.058 0.000 1.075 113 G HN 0.568 nan 8.290 nan 0.000 0.574 114 D N 0.733 121.229 120.400 0.159 0.000 2.520 114 D HA 0.395 5.021 4.640 -0.024 0.000 0.243 114 D C 0.059 176.527 176.300 0.280 0.000 1.160 114 D CA 0.846 54.955 54.000 0.182 0.000 0.877 114 D CB 0.282 41.189 40.800 0.178 0.000 1.150 114 D HN 0.551 nan 8.370 nan 0.000 0.494 115 A N 3.649 126.645 122.820 0.294 0.000 2.486 115 A HA 0.582 4.887 4.320 -0.024 0.000 0.300 115 A C -1.649 176.213 177.584 0.464 0.000 1.048 115 A CA -0.845 51.449 52.037 0.427 0.000 0.696 115 A CB 1.415 20.711 19.000 0.493 0.000 1.278 115 A HN 0.536 nan 8.150 nan 0.000 0.405 116 L N 1.768 123.253 121.223 0.437 0.000 2.305 116 L HA 0.688 5.014 4.340 -0.024 0.000 0.284 116 L C -0.140 176.896 176.870 0.277 0.000 1.013 116 L CA -0.087 54.983 54.840 0.385 0.000 0.819 116 L CB 1.173 43.443 42.059 0.351 0.000 1.227 116 L HN 0.752 nan 8.230 nan 0.000 0.417 117 R N 3.976 124.558 120.500 0.137 0.000 2.532 117 R HA 0.811 5.137 4.340 -0.024 0.000 0.295 117 R C -1.163 175.128 176.300 -0.014 0.000 0.968 117 R CA -0.809 55.227 56.100 -0.106 0.000 0.916 117 R CB 2.119 32.093 30.300 -0.543 0.000 1.124 117 R HN 0.580 nan 8.270 nan 0.000 0.463 118 V N -1.132 118.749 119.914 -0.055 0.000 2.876 118 V HA 0.472 4.578 4.120 -0.024 0.000 0.312 118 V C -0.622 175.414 176.094 -0.098 0.000 1.085 118 V CA -1.062 61.185 62.300 -0.088 0.000 0.945 118 V CB 2.190 33.833 31.823 -0.300 0.000 1.017 118 V HN 0.720 nan 8.190 nan 0.000 0.428 119 E N 3.491 123.650 120.200 -0.068 0.000 2.001 119 E HA 0.262 4.597 4.350 -0.024 0.000 0.279 119 E C -0.593 175.967 176.600 -0.066 0.000 1.045 119 E CA -0.428 55.926 56.400 -0.076 0.000 0.833 119 E CB 0.678 30.341 29.700 -0.062 0.000 1.077 119 E HN 0.921 nan 8.360 nan 0.000 0.397 120 D N 3.310 123.647 120.400 -0.106 0.000 2.384 120 D HA 0.033 4.658 4.640 -0.024 0.000 0.244 120 D C -1.711 174.521 176.300 -0.113 0.000 1.251 120 D CA -1.931 52.037 54.000 -0.053 0.000 0.961 120 D CB 0.637 41.355 40.800 -0.137 0.000 1.116 120 D HN 0.040 nan 8.370 nan 0.000 0.484 121 P HA 0.002 nan 4.420 nan 0.000 0.225 121 P C 0.873 178.045 177.300 -0.213 0.000 1.148 121 P CA 0.987 63.923 63.100 -0.273 0.000 0.779 121 P CB 0.068 31.474 31.700 -0.489 0.000 0.780 122 L N -2.810 118.313 121.223 -0.165 0.000 2.628 122 L HA 0.349 4.675 4.340 -0.024 0.000 0.229 122 L C 1.365 178.210 176.870 -0.041 0.000 1.137 122 L CA 0.455 55.296 54.840 0.000 0.000 0.909 122 L CB -0.689 41.481 42.059 0.185 0.000 1.137 122 L HN 0.090 nan 8.230 nan 0.000 0.470 123 G N 0.006 108.729 108.800 -0.129 0.000 2.141 123 G HA2 -0.289 3.656 3.960 -0.024 0.000 0.242 123 G HA3 -0.289 3.656 3.960 -0.024 0.000 0.242 123 G C -0.002 174.662 174.900 -0.394 0.000 0.982 123 G CA -0.383 44.559 45.100 -0.264 0.000 0.662 123 G HN 0.197 nan 8.290 nan 0.000 0.527 124 F N 1.714 121.542 119.950 -0.203 0.000 2.399 124 F HA 0.519 5.031 4.527 -0.025 0.000 0.334 124 F C -1.578 174.099 175.800 -0.206 0.000 1.097 124 F CA -2.390 55.489 58.000 -0.202 0.000 1.076 124 F CB 1.785 40.651 39.000 -0.223 0.000 1.162 124 F HN -0.142 nan 8.300 nan 0.000 0.495 125 P HA 0.065 nan 4.420 nan 0.000 0.274 125 P C -1.312 176.029 177.300 0.069 0.000 1.470 125 P CA 0.052 63.136 63.100 -0.027 0.000 1.001 125 P CB 0.007 31.651 31.700 -0.093 0.000 1.332 126 Y N 1.394 121.612 120.300 -0.137 0.000 2.352 126 Y HA 0.431 4.966 4.550 -0.025 0.000 0.326 126 Y C 1.002 176.707 175.900 -0.325 0.000 1.166 126 Y CA -1.524 56.445 58.100 -0.219 0.000 1.182 126 Y CB 1.414 39.789 38.460 -0.142 0.000 1.216 126 Y HN 0.393 nan 8.280 nan 0.000 0.474 127 E N 2.282 122.293 120.200 -0.315 0.000 2.238 127 E HA 0.550 4.885 4.350 -0.024 0.000 0.267 127 E C -1.992 174.393 176.600 -0.360 0.000 0.887 127 E CA -0.523 55.735 56.400 -0.237 0.000 0.769 127 E CB 1.133 30.724 29.700 -0.182 0.000 1.187 127 E HN 0.377 nan 8.360 nan 0.000 0.416 128 F N 4.280 124.374 119.950 0.241 0.000 2.507 128 F HA 0.537 5.050 4.527 -0.023 0.000 0.325 128 F C -0.497 175.513 175.800 0.349 0.000 1.116 128 F CA -0.724 57.429 58.000 0.254 0.000 0.930 128 F CB 1.250 40.364 39.000 0.190 0.000 1.146 128 F HN 0.396 nan 8.300 nan 0.000 0.447 129 F N 1.240 121.388 119.950 0.329 0.000 2.668 129 F HA 0.596 5.109 4.527 -0.024 0.000 0.309 129 F C -0.954 175.022 175.800 0.293 0.000 1.117 129 F CA -1.272 56.898 58.000 0.285 0.000 0.951 129 F CB 1.136 40.276 39.000 0.234 0.000 1.323 129 F HN 0.380 nan 8.300 nan 0.000 0.451 130 F N 0.701 120.745 119.950 0.156 0.000 2.532 130 F HA 0.455 4.968 4.527 -0.024 0.000 0.278 130 F C 0.574 176.562 175.800 0.313 0.000 0.975 130 F CA 0.396 58.440 58.000 0.073 0.000 1.292 130 F CB 0.119 39.166 39.000 0.078 0.000 1.112 130 F HN 0.517 nan 8.300 nan 0.000 0.703 131 E N 1.820 122.211 120.200 0.317 0.000 2.351 131 E HA 0.247 4.583 4.350 -0.024 0.000 0.266 131 E C -0.570 176.119 176.600 0.148 0.000 1.031 131 E CA 0.317 56.818 56.400 0.169 0.000 0.911 131 E CB 0.682 30.526 29.700 0.239 0.000 0.986 131 E HN 0.131 nan 8.360 nan 0.000 0.446 132 T N 1.892 116.476 114.554 0.049 0.000 2.932 132 T HA 0.166 4.502 4.350 -0.024 0.000 0.318 132 T C -0.750 173.997 174.700 0.077 0.000 1.265 132 T CA -0.750 61.360 62.100 0.016 0.000 1.036 132 T CB 1.440 70.320 68.868 0.020 0.000 1.209 132 T HN 0.259 nan 8.240 nan 0.000 0.484 133 T N 4.631 119.192 114.554 0.010 0.000 2.799 133 T HA 0.229 4.564 4.350 -0.024 0.000 0.296 133 T C 0.201 175.038 174.700 0.229 0.000 0.947 133 T CA 0.101 62.242 62.100 0.068 0.000 1.141 133 T CB -0.351 68.500 68.868 -0.029 0.000 0.891 133 T HN 0.513 nan 8.240 nan 0.000 0.533 134 H N 1.171 120.280 119.070 0.065 0.000 2.629 134 H HA 0.442 4.984 4.556 -0.024 0.000 0.357 134 H C 0.584 175.971 175.328 0.097 0.000 1.121 134 H CA -0.900 55.220 56.048 0.119 0.000 1.406 134 H CB 0.919 30.787 29.762 0.177 0.000 1.456 134 H HN 0.443 nan 8.280 nan 0.000 0.579 135 V N -0.292 119.737 119.914 0.192 0.000 3.155 135 V HA 0.269 4.375 4.120 -0.024 0.000 0.313 135 V C 0.078 176.224 176.094 0.088 0.000 1.162 135 V CA -1.274 61.090 62.300 0.106 0.000 1.048 135 V CB 1.874 33.716 31.823 0.032 0.000 1.092 135 V HN 0.806 nan 8.190 nan 0.000 0.447 136 E N 1.320 121.547 120.200 0.044 0.000 2.498 136 E HA 0.053 4.388 4.350 -0.024 0.000 0.252 136 E C 0.092 176.688 176.600 -0.007 0.000 1.025 136 E CA -0.124 56.288 56.400 0.019 0.000 0.938 136 E CB 0.392 30.089 29.700 -0.005 0.000 0.947 136 E HN 0.614 nan 8.360 nan 0.000 0.478 137 R N 5.010 125.520 120.500 0.016 0.000 2.296 137 R HA 0.072 4.398 4.340 -0.024 0.000 0.323 137 R C 0.467 176.734 176.300 -0.054 0.000 1.067 137 R CA -0.157 55.944 56.100 0.003 0.000 0.946 137 R CB 0.347 30.656 30.300 0.015 0.000 0.991 137 R HN 0.649 nan 8.270 nan 0.000 0.448 138 L N 5.493 126.568 121.223 -0.246 0.000 2.653 138 L HA 0.048 4.374 4.340 -0.024 0.000 0.232 138 L C 1.643 177.888 176.870 -1.040 0.000 1.169 138 L CA -0.320 54.191 54.840 -0.549 0.000 0.951 138 L CB -0.497 41.166 42.059 -0.660 0.000 1.181 138 L HN 0.736 nan 8.230 nan 0.000 0.460 139 H N -0.241 118.381 119.070 -0.747 0.000 2.489 139 H HA -0.073 4.468 4.556 -0.025 0.000 0.293 139 H C 1.327 176.311 175.328 -0.574 0.000 1.066 139 H CA 1.016 56.668 56.048 -0.660 0.000 1.305 139 H CB -0.021 29.615 29.762 -0.209 0.000 1.386 139 H HN 0.435 nan 8.280 nan 0.000 0.551 140 M N 0.677 119.702 119.600 -0.958 0.000 2.496 140 M HA 0.221 4.686 4.480 -0.024 0.000 0.330 140 M C 0.097 176.087 176.300 -0.518 0.000 1.133 140 M CA -0.194 54.647 55.300 -0.764 0.000 0.964 140 M CB 0.941 33.218 32.600 -0.539 0.000 1.401 140 M HN -0.110 nan 8.290 nan 0.000 0.520 141 R N 0.588 120.811 120.500 -0.462 0.000 4.556 141 R HA 0.101 4.427 4.340 -0.024 0.000 0.197 141 R C 0.000 176.411 176.300 0.184 0.000 1.791 141 R CA 0.076 56.111 56.100 -0.108 0.000 1.526 141 R CB -0.940 29.283 30.300 -0.128 0.000 1.410 141 R HN 0.375 nan 8.270 nan 0.000 0.826 142 Y N 0.612 121.058 120.300 0.243 0.000 2.574 142 Y HA -0.179 4.356 4.550 -0.024 0.000 0.294 142 Y C 1.978 177.993 175.900 0.192 0.000 1.142 142 Y CA 1.084 59.316 58.100 0.220 0.000 1.314 142 Y CB -0.019 38.470 38.460 0.049 0.000 0.991 142 Y HN 0.389 nan 8.280 nan 0.000 0.555 143 D N -0.035 120.530 120.400 0.276 0.000 2.264 143 D HA -0.158 4.467 4.640 -0.024 0.000 0.208 143 D C 1.412 177.834 176.300 0.204 0.000 0.966 143 D CA 1.145 55.263 54.000 0.196 0.000 0.864 143 D CB -0.434 40.446 40.800 0.134 0.000 0.933 143 D HN 0.393 nan 8.370 nan 0.000 0.499 144 L N -1.352 120.034 121.223 0.272 0.000 2.590 144 L HA 0.157 4.482 4.340 -0.024 0.000 0.227 144 L C 0.487 177.533 176.870 0.292 0.000 1.099 144 L CA -0.574 54.442 54.840 0.293 0.000 0.872 144 L CB -0.237 42.038 42.059 0.361 0.000 1.088 144 L HN -0.109 nan 8.230 nan 0.000 0.479 145 Y N 2.763 123.135 120.300 0.118 0.000 2.632 145 Y HA 0.034 4.570 4.550 -0.022 0.000 0.329 145 Y C 1.022 176.889 175.900 -0.055 0.000 1.174 145 Y CA -0.666 57.353 58.100 -0.134 0.000 1.469 145 Y CB 0.551 38.955 38.460 -0.094 0.000 1.242 145 Y HN 0.089 nan 8.280 nan 0.000 0.540 146 S N 3.753 119.200 115.700 -0.423 0.000 2.687 146 S HA 0.632 5.087 4.470 -0.024 0.000 0.283 146 S C 0.990 175.349 174.600 -0.402 0.000 1.170 146 S CA -0.500 57.524 58.200 -0.293 0.000 1.008 146 S CB 1.593 64.644 63.200 -0.248 0.000 1.026 146 S HN 0.923 nan 8.310 nan 0.000 0.541 147 A N 1.077 123.796 122.820 -0.169 0.000 2.070 147 A HA 0.217 4.523 4.320 -0.024 0.000 0.220 147 A C 1.650 179.162 177.584 -0.119 0.000 1.159 147 A CA 1.222 53.214 52.037 -0.075 0.000 0.656 147 A CB -1.195 17.801 19.000 -0.006 0.000 0.800 147 A HN 1.257 nan 8.150 nan 0.000 0.453 148 G N -0.623 108.056 108.800 -0.201 0.000 3.805 148 G HA2 0.378 4.324 3.960 -0.024 0.000 0.290 148 G HA3 0.378 4.324 3.960 -0.024 0.000 0.290 148 G C -0.054 174.682 174.900 -0.274 0.000 1.077 148 G CA -0.073 44.913 45.100 -0.190 0.000 0.852 148 G HN 0.370 nan 8.290 nan 0.000 0.531 149 E N 1.036 120.958 120.200 -0.463 0.000 2.480 149 E HA 0.141 4.477 4.350 -0.024 0.000 0.258 149 E C 0.188 176.611 176.600 -0.294 0.000 0.984 149 E CA 0.029 56.115 56.400 -0.522 0.000 0.930 149 E CB 0.280 29.317 29.700 -1.105 0.000 0.936 149 E HN 0.165 nan 8.360 nan 0.000 0.466 150 L N 5.892 127.008 121.223 -0.178 0.000 2.260 150 L HA 0.154 4.480 4.340 -0.024 0.000 0.289 150 L C 1.203 178.108 176.870 0.058 0.000 1.057 150 L CA -0.565 54.240 54.840 -0.058 0.000 0.811 150 L CB 0.917 42.900 42.059 -0.127 0.000 1.184 150 L HN 0.627 nan 8.230 nan 0.000 0.429 151 V N 0.817 120.766 119.914 0.058 0.000 2.949 151 V HA 0.267 4.372 4.120 -0.024 0.000 0.245 151 V C 0.890 177.091 176.094 0.178 0.000 1.086 151 V CA 0.259 62.627 62.300 0.114 0.000 1.097 151 V CB -0.111 31.626 31.823 -0.142 0.000 0.762 151 V HN 0.804 nan 8.190 nan 0.000 0.470 152 R N -0.314 120.295 120.500 0.182 0.000 2.799 152 R HA 0.624 4.949 4.340 -0.024 0.000 0.270 152 R C -1.734 174.667 176.300 0.169 0.000 1.010 152 R CA -0.957 55.237 56.100 0.156 0.000 0.916 152 R CB 2.251 32.608 30.300 0.096 0.000 1.228 152 R HN 0.240 nan 8.270 nan 0.000 0.469 153 L N 1.135 122.360 121.223 0.003 0.000 2.331 153 L HA 0.175 4.500 4.340 -0.024 0.000 0.278 153 L C 0.221 176.902 176.870 -0.315 0.000 1.106 153 L CA 0.723 55.350 54.840 -0.355 0.000 0.824 153 L CB 1.053 42.887 42.059 -0.376 0.000 1.142 153 L HN 0.738 nan 8.230 nan 0.000 0.443 154 D N 1.887 122.032 120.400 -0.424 0.000 2.566 154 D HA 0.095 4.720 4.640 -0.024 0.000 0.253 154 D C -0.231 175.811 176.300 -0.431 0.000 0.992 154 D CA 0.952 54.758 54.000 -0.324 0.000 0.940 154 D CB 0.322 40.983 40.800 -0.231 0.000 1.095 154 D HN 0.751 nan 8.370 nan 0.000 0.480 155 H N -3.008 115.657 119.070 -0.675 0.000 2.932 155 H HA 0.292 4.834 4.556 -0.023 0.000 0.307 155 H C -1.465 173.438 175.328 -0.708 0.000 1.391 155 H CA -0.876 54.700 56.048 -0.787 0.000 1.130 155 H CB -0.016 29.200 29.762 -0.910 0.000 1.836 155 H HN -0.088 nan 8.280 nan 0.000 0.522 156 F N 0.337 120.204 119.950 -0.138 0.000 2.541 156 F HA 0.458 4.970 4.527 -0.025 0.000 0.331 156 F C 0.504 176.215 175.800 -0.149 0.000 1.057 156 F CA -0.932 56.953 58.000 -0.191 0.000 0.975 156 F CB 1.322 40.182 39.000 -0.235 0.000 1.246 156 F HN 0.516 nan 8.300 nan 0.000 0.484 157 N N 1.135 119.766 118.700 -0.116 0.000 2.454 157 N HA 0.231 4.956 4.740 -0.024 0.000 0.291 157 N C -1.844 173.534 175.510 -0.221 0.000 1.079 157 N CA -0.449 52.425 53.050 -0.294 0.000 0.893 157 N CB 1.780 39.856 38.487 -0.685 0.000 1.512 157 N HN 0.719 nan 8.380 nan 0.000 0.497 158 Q N 1.367 121.028 119.800 -0.232 0.000 2.312 158 Q HA 0.505 4.831 4.340 -0.024 0.000 0.263 158 Q C -0.526 175.426 176.000 -0.081 0.000 0.995 158 Q CA -0.982 54.685 55.803 -0.226 0.000 0.853 158 Q CB 2.711 31.038 28.738 -0.685 0.000 1.300 158 Q HN 0.276 nan 8.270 nan 0.000 0.448 159 V N 1.887 121.874 119.914 0.122 0.000 2.383 159 V HA 0.503 4.608 4.120 -0.024 0.000 0.275 159 V C -0.025 176.197 176.094 0.214 0.000 1.036 159 V CA -0.244 62.129 62.300 0.121 0.000 0.889 159 V CB 1.335 33.225 31.823 0.112 0.000 0.985 159 V HN 0.787 nan 8.190 nan 0.000 0.459 160 T N 6.270 120.895 114.554 0.118 0.000 2.956 160 T HA 0.475 4.811 4.350 -0.024 0.000 0.312 160 T C -2.169 172.560 174.700 0.050 0.000 1.151 160 T CA -1.348 60.828 62.100 0.127 0.000 1.024 160 T CB 2.436 71.401 68.868 0.162 0.000 1.140 160 T HN 0.429 nan 8.240 nan 0.000 0.473 161 P HA 0.101 nan 4.420 nan 0.000 0.221 161 P C 0.025 177.321 177.300 -0.008 0.000 1.150 161 P CA 0.852 63.956 63.100 0.007 0.000 0.800 161 P CB 0.249 31.947 31.700 -0.003 0.000 0.787 162 D N -0.342 120.056 120.400 -0.004 0.000 2.438 162 D HA 0.132 4.757 4.640 -0.024 0.000 0.257 162 D C 1.102 177.397 176.300 -0.009 0.000 1.148 162 D CA -0.609 53.382 54.000 -0.015 0.000 0.902 162 D CB 1.088 41.881 40.800 -0.012 0.000 1.062 162 D HN -0.312 nan 8.370 nan 0.000 0.518 163 V N 4.816 124.716 119.914 -0.024 0.000 2.358 163 V HA -0.078 4.027 4.120 -0.024 0.000 0.246 163 V C -0.859 175.234 176.094 -0.001 0.000 1.047 163 V CA 1.313 63.602 62.300 -0.018 0.000 1.035 163 V CB -0.991 30.813 31.823 -0.031 0.000 0.658 163 V HN 0.472 nan 8.190 nan 0.000 0.452 164 P HA -0.147 nan 4.420 nan 0.000 0.217 164 P C 1.724 179.041 177.300 0.028 0.000 1.150 164 P CA 1.293 64.402 63.100 0.014 0.000 0.832 164 P CB -0.080 31.623 31.700 0.006 0.000 0.787 165 R N -0.109 120.405 120.500 0.023 0.000 2.073 165 R HA -0.088 4.237 4.340 -0.024 0.000 0.234 165 R C 2.309 178.656 176.300 0.077 0.000 1.134 165 R CA 2.075 58.196 56.100 0.035 0.000 0.952 165 R CB -1.222 29.085 30.300 0.012 0.000 0.850 165 R HN 0.152 nan 8.270 nan 0.000 0.433 166 G N 0.411 109.259 108.800 0.079 0.000 2.403 166 G HA2 -0.256 3.689 3.960 -0.024 0.000 0.216 166 G HA3 -0.256 3.689 3.960 -0.024 0.000 0.216 166 G C 1.491 176.471 174.900 0.135 0.000 1.154 166 G CA 0.494 45.685 45.100 0.152 0.000 0.784 166 G HN 0.335 nan 8.290 nan 0.000 0.538 167 R N 0.688 121.224 120.500 0.059 0.000 2.081 167 R HA -0.044 4.281 4.340 -0.024 0.000 0.235 167 R C 2.408 178.735 176.300 0.045 0.000 1.131 167 R CA 1.740 57.857 56.100 0.029 0.000 0.960 167 R CB -0.320 29.998 30.300 0.030 0.000 0.856 167 R HN 0.326 nan 8.270 nan 0.000 0.436 168 K N -0.213 120.230 120.400 0.073 0.000 2.057 168 K HA -0.229 4.076 4.320 -0.024 0.000 0.207 168 K C 2.139 178.804 176.600 0.108 0.000 1.049 168 K CA 1.652 57.984 56.287 0.076 0.000 0.931 168 K CB -0.411 32.132 32.500 0.072 0.000 0.714 168 K HN 0.290 nan 8.250 nan 0.000 0.440 169 Y N 1.503 121.819 120.300 0.025 0.000 2.181 169 Y HA -0.183 4.352 4.550 -0.025 0.000 0.288 169 Y C 1.682 177.627 175.900 0.076 0.000 1.146 169 Y CA 1.484 59.611 58.100 0.044 0.000 1.164 169 Y CB -0.376 38.103 38.460 0.032 0.000 0.982 169 Y HN 0.006 nan 8.280 nan 0.000 0.515 170 L N 0.078 121.097 121.223 -0.341 0.000 2.156 170 L HA -0.121 4.204 4.340 -0.024 0.000 0.208 170 L C 2.395 179.232 176.870 -0.055 0.000 1.095 170 L CA 1.412 56.020 54.840 -0.387 0.000 0.770 170 L CB -0.506 41.303 42.059 -0.417 0.000 0.914 170 L HN 0.263 nan 8.230 nan 0.000 0.439 171 E N 0.142 120.333 120.200 -0.015 0.000 2.077 171 E HA -0.223 4.112 4.350 -0.024 0.000 0.193 171 E C 1.654 178.259 176.600 0.009 0.000 0.989 171 E CA 1.264 57.678 56.400 0.023 0.000 0.800 171 E CB 0.001 29.719 29.700 0.029 0.000 0.746 171 E HN 0.435 nan 8.360 nan 0.000 0.452 172 D N 0.660 121.072 120.400 0.021 0.000 2.144 172 D HA -0.125 4.500 4.640 -0.024 0.000 0.199 172 D C 1.828 178.135 176.300 0.012 0.000 0.984 172 D CA 0.661 54.693 54.000 0.054 0.000 0.834 172 D CB -0.089 40.789 40.800 0.130 0.000 0.955 172 D HN 0.153 nan 8.370 nan 0.000 0.465 173 L N -0.510 120.680 121.223 -0.056 0.000 2.551 173 L HA 0.001 4.327 4.340 -0.024 0.000 0.228 173 L C 1.362 178.110 176.870 -0.204 0.000 1.153 173 L CA 0.877 55.598 54.840 -0.198 0.000 0.851 173 L CB -0.043 41.936 42.059 -0.132 0.000 0.959 173 L HN 0.233 nan 8.230 nan 0.000 0.451 174 G N -1.228 107.490 108.800 -0.136 0.000 2.184 174 G HA2 -0.259 3.687 3.960 -0.024 0.000 0.206 174 G HA3 -0.259 3.687 3.960 -0.024 0.000 0.206 174 G C 0.112 174.840 174.900 -0.287 0.000 0.995 174 G CA -0.568 44.402 45.100 -0.216 0.000 0.651 174 G HN 0.149 nan 8.290 nan 0.000 0.511 175 F N 1.180 120.998 119.950 -0.219 0.000 2.484 175 F HA 0.576 5.088 4.527 -0.024 0.000 0.360 175 F C 1.141 176.830 175.800 -0.185 0.000 1.101 175 F CA -0.069 57.794 58.000 -0.228 0.000 1.251 175 F CB 0.807 39.695 39.000 -0.186 0.000 1.132 175 F HN 0.095 nan 8.300 nan 0.000 0.570 176 R N 2.397 122.851 120.500 -0.077 0.000 2.445 176 R HA 0.560 4.885 4.340 -0.024 0.000 0.308 176 R C -1.475 174.907 176.300 0.138 0.000 0.961 176 R CA -0.718 55.387 56.100 0.010 0.000 0.862 176 R CB 1.312 31.604 30.300 -0.012 0.000 1.144 176 R HN 0.520 nan 8.270 nan 0.000 0.447 177 V N 4.473 124.466 119.914 0.133 0.000 2.521 177 V HA 0.006 4.111 4.120 -0.024 0.000 0.286 177 V C 1.335 177.539 176.094 0.184 0.000 1.034 177 V CA 0.552 62.950 62.300 0.164 0.000 1.045 177 V CB 1.145 33.049 31.823 0.134 0.000 0.974 177 V HN 1.082 nan 8.190 nan 0.000 0.480 178 T N 1.360 116.040 114.554 0.210 0.000 3.046 178 T HA 0.284 4.619 4.350 -0.024 0.000 0.242 178 T C 0.392 175.186 174.700 0.157 0.000 1.018 178 T CA -0.041 62.163 62.100 0.173 0.000 1.131 178 T CB 0.431 69.375 68.868 0.126 0.000 0.904 178 T HN 0.637 nan 8.240 nan 0.000 0.459 179 E N 1.305 121.607 120.200 0.171 0.000 2.408 179 E HA 0.544 4.880 4.350 -0.024 0.000 0.275 179 E C -1.810 174.982 176.600 0.320 0.000 0.935 179 E CA -0.835 55.657 56.400 0.153 0.000 0.775 179 E CB 2.253 31.896 29.700 -0.096 0.000 1.277 179 E HN 0.507 nan 8.360 nan 0.000 0.455 180 D N -0.133 120.467 120.400 0.332 0.000 2.615 180 D HA 0.491 5.117 4.640 -0.024 0.000 0.267 180 D C -0.949 175.606 176.300 0.424 0.000 1.236 180 D CA -0.607 53.656 54.000 0.438 0.000 0.839 180 D CB 0.828 41.811 40.800 0.305 0.000 1.380 180 D HN 0.320 nan 8.370 nan 0.000 0.433 181 I N 0.235 121.068 120.570 0.438 0.000 2.436 181 I HA 0.373 4.528 4.170 -0.024 0.000 0.289 181 I C -0.387 175.960 176.117 0.384 0.000 1.010 181 I CA -0.496 61.034 61.300 0.382 0.000 1.098 181 I CB 1.601 39.805 38.000 0.340 0.000 1.266 181 I HN 0.203 nan 8.210 nan 0.000 0.434 182 Q N 3.957 123.968 119.800 0.353 0.000 2.544 182 Q HA 0.412 4.738 4.340 -0.024 0.000 0.291 182 Q C -1.624 174.591 176.000 0.359 0.000 1.068 182 Q CA -1.005 55.008 55.803 0.349 0.000 0.785 182 Q CB 3.047 31.919 28.738 0.223 0.000 1.481 182 Q HN 0.679 nan 8.270 nan 0.000 0.430 183 D N -1.095 119.530 120.400 0.375 0.000 2.650 183 D HA 0.108 4.734 4.640 -0.024 0.000 0.255 183 D C 0.088 176.532 176.300 0.240 0.000 1.135 183 D CA -0.472 53.726 54.000 0.330 0.000 1.099 183 D CB 0.308 41.354 40.800 0.409 0.000 1.273 183 D HN 0.539 nan 8.370 nan 0.000 0.628 184 D N -1.720 118.818 120.400 0.230 0.000 2.349 184 D HA -0.043 4.583 4.640 -0.024 0.000 0.224 184 D C 0.292 176.665 176.300 0.123 0.000 1.029 184 D CA 0.343 54.438 54.000 0.158 0.000 0.879 184 D CB -0.189 40.696 40.800 0.141 0.000 0.906 184 D HN 0.566 nan 8.370 nan 0.000 0.528 185 E N -0.681 119.600 120.200 0.135 0.000 2.624 185 E HA 0.358 4.694 4.350 -0.024 0.000 0.210 185 E C 0.758 177.401 176.600 0.071 0.000 0.997 185 E CA 0.067 56.525 56.400 0.097 0.000 0.999 185 E CB 0.639 30.404 29.700 0.108 0.000 1.040 185 E HN 0.319 nan 8.360 nan 0.000 0.469 186 G N 1.151 109.995 108.800 0.072 0.000 2.157 186 G HA2 -0.235 3.710 3.960 -0.024 0.000 0.239 186 G HA3 -0.235 3.710 3.960 -0.024 0.000 0.239 186 G C 0.389 175.291 174.900 0.004 0.000 0.982 186 G CA 0.225 45.349 45.100 0.041 0.000 0.650 186 G HN 0.229 nan 8.290 nan 0.000 0.527 187 T N 1.726 116.272 114.554 -0.015 0.000 2.806 187 T HA 0.573 4.909 4.350 -0.024 0.000 0.290 187 T C 0.182 174.761 174.700 -0.202 0.000 0.966 187 T CA 0.328 62.320 62.100 -0.180 0.000 1.060 187 T CB 1.677 70.337 68.868 -0.348 0.000 0.927 187 T HN 0.170 nan 8.240 nan 0.000 0.485 188 T N 3.357 117.778 114.554 -0.221 0.000 2.771 188 T HA 0.319 4.655 4.350 -0.024 0.000 0.281 188 T C 0.092 174.657 174.700 -0.225 0.000 0.982 188 T CA -0.429 61.610 62.100 -0.101 0.000 0.978 188 T CB 0.622 69.484 68.868 -0.009 0.000 0.930 188 T HN 0.564 nan 8.240 nan 0.000 0.447 189 Y N 1.492 121.829 120.300 0.061 0.000 2.509 189 Y HA 0.575 5.110 4.550 -0.025 0.000 0.270 189 Y C 1.211 177.129 175.900 0.030 0.000 1.103 189 Y CA -0.189 57.937 58.100 0.044 0.000 1.278 189 Y CB 0.629 39.118 38.460 0.048 0.000 1.087 189 Y HN 0.758 nan 8.280 nan 0.000 0.542 190 A N -0.294 122.634 122.820 0.181 0.000 2.599 190 A HA 0.824 5.129 4.320 -0.024 0.000 0.294 190 A C -1.668 175.947 177.584 0.051 0.000 1.055 190 A CA -0.193 51.841 52.037 -0.006 0.000 0.683 190 A CB 0.394 19.338 19.000 -0.093 0.000 1.278 190 A HN 0.166 nan 8.150 nan 0.000 0.412 191 A N 0.866 123.578 122.820 -0.180 0.000 2.549 191 A HA 0.785 5.091 4.320 -0.024 0.000 0.297 191 A C -1.560 175.933 177.584 -0.151 0.000 1.061 191 A CA -0.348 51.724 52.037 0.058 0.000 0.690 191 A CB 1.081 20.115 19.000 0.057 0.000 1.287 191 A HN 0.993 nan 8.150 nan 0.000 0.402 192 W N 2.816 124.075 121.300 -0.068 0.000 2.587 192 W HA 0.620 5.265 4.660 -0.024 0.000 0.324 192 W C -0.538 175.973 176.519 -0.014 0.000 1.040 192 W CA -0.559 56.704 57.345 -0.137 0.000 1.222 192 W CB 2.091 31.362 29.460 -0.315 0.000 1.381 192 W HN 0.792 nan 8.180 nan 0.000 0.483 193 M N 2.212 121.948 119.600 0.226 0.000 2.470 193 M HA 0.459 4.924 4.480 -0.024 0.000 0.285 193 M C -1.570 174.962 176.300 0.386 0.000 1.213 193 M CA -0.743 54.710 55.300 0.255 0.000 0.901 193 M CB 2.211 34.895 32.600 0.141 0.000 1.718 193 M HN 0.583 nan 8.290 nan 0.000 0.469 194 H N 0.110 119.342 119.070 0.269 0.000 2.865 194 H HA 0.759 5.300 4.556 -0.025 0.000 0.372 194 H C -0.524 174.823 175.328 0.031 0.000 1.173 194 H CA -0.790 55.377 56.048 0.199 0.000 1.147 194 H CB 1.988 31.796 29.762 0.078 0.000 1.805 194 H HN 0.662 nan 8.280 nan 0.000 0.553 195 R N 0.885 121.255 120.500 -0.217 0.000 2.243 195 R HA 0.038 4.364 4.340 -0.024 0.000 0.193 195 R C 1.437 177.750 176.300 0.023 0.000 0.933 195 R CA 1.024 56.908 56.100 -0.361 0.000 1.105 195 R CB -0.171 29.851 30.300 -0.464 0.000 1.169 195 R HN 0.806 nan 8.270 nan 0.000 0.599 196 K N -0.024 120.468 120.400 0.153 0.000 2.486 196 K HA 0.096 4.401 4.320 -0.024 0.000 0.194 196 K C 0.713 177.398 176.600 0.142 0.000 1.033 196 K CA 1.111 57.474 56.287 0.126 0.000 1.004 196 K CB 0.297 32.839 32.500 0.070 0.000 0.798 196 K HN 0.170 nan 8.250 nan 0.000 0.495 197 G N 1.196 110.099 108.800 0.171 0.000 2.134 197 G HA2 -0.266 3.680 3.960 -0.024 0.000 0.209 197 G HA3 -0.266 3.680 3.960 -0.024 0.000 0.209 197 G C 0.159 174.894 174.900 -0.275 0.000 0.993 197 G CA 0.285 45.255 45.100 -0.216 0.000 0.669 197 G HN 0.621 nan 8.290 nan 0.000 0.519 198 T N -3.406 111.040 114.554 -0.180 0.000 2.922 198 T HA 0.667 5.002 4.350 -0.024 0.000 0.281 198 T C 1.491 176.061 174.700 -0.217 0.000 1.005 198 T CA 0.182 62.202 62.100 -0.133 0.000 0.982 198 T CB 1.732 70.613 68.868 0.022 0.000 1.158 198 T HN 0.513 nan 8.240 nan 0.000 0.566 199 V N 1.372 121.184 119.914 -0.170 0.000 2.392 199 V HA 0.015 4.120 4.120 -0.024 0.000 0.249 199 V C 1.056 177.255 176.094 0.175 0.000 1.059 199 V CA 2.041 64.250 62.300 -0.152 0.000 1.051 199 V CB -1.505 30.198 31.823 -0.201 0.000 0.658 199 V HN 1.107 nan 8.190 nan 0.000 0.455 200 H N -3.280 115.787 119.070 -0.005 0.000 3.037 200 H HA 0.370 4.911 4.556 -0.025 0.000 0.336 200 H C -0.540 174.820 175.328 0.052 0.000 1.323 200 H CA -1.000 55.091 56.048 0.072 0.000 1.159 200 H CB 0.906 30.698 29.762 0.050 0.000 1.882 200 H HN -0.048 nan 8.280 nan 0.000 0.535 201 D N -0.054 120.450 120.400 0.174 0.000 2.431 201 D HA 0.063 4.689 4.640 -0.024 0.000 0.227 201 D C 0.130 176.451 176.300 0.035 0.000 1.030 201 D CA 0.787 54.828 54.000 0.069 0.000 0.897 201 D CB 1.505 42.484 40.800 0.299 0.000 1.058 201 D HN 0.468 nan 8.370 nan 0.000 0.500 202 T N -0.552 114.071 114.554 0.115 0.000 2.841 202 T HA 0.661 4.996 4.350 -0.024 0.000 0.296 202 T C -1.898 172.798 174.700 -0.007 0.000 1.166 202 T CA -0.528 61.598 62.100 0.042 0.000 1.007 202 T CB 2.122 71.021 68.868 0.051 0.000 1.253 202 T HN 0.009 nan 8.240 nan 0.000 0.511 203 A N 1.687 124.429 122.820 -0.130 0.000 2.594 203 A HA 0.804 5.110 4.320 -0.024 0.000 0.295 203 A C -1.963 175.400 177.584 -0.367 0.000 1.071 203 A CA -0.635 51.192 52.037 -0.349 0.000 0.685 203 A CB 1.240 19.842 19.000 -0.665 0.000 1.285 203 A HN 0.750 nan 8.150 nan 0.000 0.405 204 L N 1.237 122.221 121.223 -0.399 0.000 2.341 204 L HA 0.632 4.957 4.340 -0.024 0.000 0.278 204 L C -0.455 176.224 176.870 -0.320 0.000 1.005 204 L CA -0.437 54.230 54.840 -0.288 0.000 0.818 204 L CB 2.295 44.245 42.059 -0.181 0.000 1.259 204 L HN 0.727 nan 8.230 nan 0.000 0.418 205 T N 1.432 115.848 114.554 -0.230 0.000 2.809 205 T HA 0.378 4.714 4.350 -0.024 0.000 0.284 205 T C 0.363 175.037 174.700 -0.045 0.000 0.992 205 T CA -0.575 61.423 62.100 -0.170 0.000 0.957 205 T CB 1.654 70.376 68.868 -0.244 0.000 0.942 205 T HN 0.729 nan 8.240 nan 0.000 0.439 206 G N 1.604 110.412 108.800 0.012 0.000 2.313 206 G HA2 0.517 4.462 3.960 -0.024 0.000 0.250 206 G HA3 0.517 4.462 3.960 -0.024 0.000 0.250 206 G C 0.273 175.210 174.900 0.062 0.000 1.281 206 G CA 0.113 45.233 45.100 0.033 0.000 0.917 206 G HN 1.027 nan 8.290 nan 0.000 0.501 207 G N 1.727 110.555 108.800 0.047 0.000 2.322 207 G HA2 0.311 4.257 3.960 -0.024 0.000 0.295 207 G HA3 0.311 4.257 3.960 -0.024 0.000 0.295 207 G C -0.937 173.984 174.900 0.035 0.000 1.369 207 G CA -1.134 43.998 45.100 0.054 0.000 0.821 207 G HN 0.622 nan 8.290 nan 0.000 0.536 208 N N 0.224 118.940 118.700 0.026 0.000 2.454 208 N HA 0.523 5.248 4.740 -0.024 0.000 0.260 208 N C 0.517 176.027 175.510 0.000 0.000 1.218 208 N CA 1.210 54.263 53.050 0.006 0.000 0.904 208 N CB 1.379 39.864 38.487 -0.002 0.000 1.065 208 N HN 1.184 nan 8.380 nan 0.000 0.462 209 G N 1.118 109.905 108.800 -0.021 0.000 2.548 209 G HA2 0.411 4.356 3.960 -0.024 0.000 0.301 209 G HA3 0.411 4.356 3.960 -0.024 0.000 0.301 209 G C -3.235 171.589 174.900 -0.127 0.000 1.349 209 G CA -0.805 44.265 45.100 -0.051 0.000 0.792 209 G HN 0.301 nan 8.290 nan 0.000 0.481 210 P HA 0.391 nan 4.420 nan 0.000 0.276 210 P C -0.758 176.337 177.300 -0.341 0.000 1.235 210 P CA 0.028 62.806 63.100 -0.537 0.000 0.772 210 P CB 1.256 32.186 31.700 -1.284 0.000 0.871 211 R N 1.714 122.171 120.500 -0.071 0.000 2.808 211 R HA 0.542 4.868 4.340 -0.024 0.000 0.272 211 R C -0.867 175.557 176.300 0.206 0.000 0.995 211 R CA -1.273 54.833 56.100 0.009 0.000 0.917 211 R CB 1.727 32.023 30.300 -0.007 0.000 1.217 211 R HN 0.338 nan 8.270 nan 0.000 0.471 212 L N 2.688 123.991 121.223 0.133 0.000 2.265 212 L HA 0.219 4.545 4.340 -0.024 0.000 0.288 212 L C 1.147 178.036 176.870 0.032 0.000 1.058 212 L CA 0.186 55.096 54.840 0.116 0.000 0.809 212 L CB 0.580 42.665 42.059 0.043 0.000 1.179 212 L HN 0.632 nan 8.230 nan 0.000 0.429 213 H N 4.979 124.005 119.070 -0.073 0.000 2.307 213 H HA 0.034 4.577 4.556 -0.021 0.000 0.303 213 H C -0.320 175.022 175.328 0.024 0.000 1.073 213 H CA 1.785 57.761 56.048 -0.120 0.000 1.338 213 H CB 0.407 30.022 29.762 -0.245 0.000 1.389 213 H HN 0.800 nan 8.280 nan 0.000 0.503 214 H N -3.044 116.116 119.070 0.151 0.000 2.967 214 H HA 0.367 4.907 4.556 -0.025 0.000 0.318 214 H C -1.543 173.878 175.328 0.154 0.000 1.375 214 H CA -0.777 55.375 56.048 0.174 0.000 1.132 214 H CB 0.842 30.796 29.762 0.320 0.000 1.848 214 H HN -0.062 nan 8.280 nan 0.000 0.524 215 V N 0.546 120.625 119.914 0.274 0.000 2.555 215 V HA 0.700 4.805 4.120 -0.024 0.000 0.302 215 V C 0.125 176.254 176.094 0.058 0.000 1.038 215 V CA -0.397 61.978 62.300 0.126 0.000 0.887 215 V CB 1.215 33.116 31.823 0.131 0.000 0.991 215 V HN 1.015 nan 8.190 nan 0.000 0.434 216 A N 4.243 126.861 122.820 -0.338 0.000 2.331 216 A HA 0.912 5.218 4.320 -0.024 0.000 0.320 216 A C -1.199 176.073 177.584 -0.520 0.000 1.138 216 A CA -0.341 51.445 52.037 -0.419 0.000 0.790 216 A CB 0.748 19.090 19.000 -1.096 0.000 1.206 216 A HN 0.609 nan 8.150 nan 0.000 0.470 217 F N 0.911 120.813 119.950 -0.081 0.000 2.507 217 F HA 0.548 5.061 4.527 -0.024 0.000 0.327 217 F C 0.922 176.748 175.800 0.043 0.000 1.068 217 F CA -0.167 57.818 58.000 -0.025 0.000 0.965 217 F CB 2.447 41.456 39.000 0.016 0.000 1.192 217 F HN 0.492 nan 8.300 nan 0.000 0.476 218 S N 0.243 116.086 115.700 0.239 0.000 2.646 218 S HA 0.621 5.076 4.470 -0.024 0.000 0.276 218 S C -0.074 174.603 174.600 0.129 0.000 1.222 218 S CA -0.712 57.617 58.200 0.215 0.000 1.014 218 S CB 1.368 64.680 63.200 0.186 0.000 0.991 218 S HN 0.710 nan 8.310 nan 0.000 0.533 219 T N -1.488 113.117 114.554 0.085 0.000 2.926 219 T HA 0.489 4.824 4.350 -0.024 0.000 0.289 219 T C 0.505 175.208 174.700 0.004 0.000 1.054 219 T CA -0.646 61.443 62.100 -0.018 0.000 1.015 219 T CB 0.771 69.624 68.868 -0.025 0.000 1.167 219 T HN 0.605 nan 8.240 nan 0.000 0.526 220 H N -0.046 119.076 119.070 0.087 0.000 2.333 220 H HA 0.222 4.764 4.556 -0.023 0.000 0.302 220 H C 0.740 176.069 175.328 0.001 0.000 1.075 220 H CA 1.039 57.141 56.048 0.089 0.000 1.348 220 H CB 0.341 30.195 29.762 0.154 0.000 1.393 220 H HN 0.577 nan 8.280 nan 0.000 0.509 221 E N -0.614 119.586 120.200 0.001 0.000 2.410 221 E HA 0.193 4.528 4.350 -0.024 0.000 0.269 221 E C 0.158 176.582 176.600 -0.294 0.000 0.937 221 E CA -0.672 55.628 56.400 -0.167 0.000 0.793 221 E CB 2.051 31.610 29.700 -0.234 0.000 1.314 221 E HN 0.089 nan 8.360 nan 0.000 0.447 222 K N 0.308 120.518 120.400 -0.317 0.000 2.097 222 K HA -0.173 4.133 4.320 -0.024 0.000 0.205 222 K C 1.917 178.326 176.600 -0.319 0.000 1.050 222 K CA 1.738 57.729 56.287 -0.492 0.000 0.938 222 K CB -0.311 31.663 32.500 -0.878 0.000 0.718 222 K HN 0.521 nan 8.250 nan 0.000 0.442 223 H N 0.193 119.186 119.070 -0.128 0.000 2.489 223 H HA -0.016 4.525 4.556 -0.025 0.000 0.293 223 H C 1.218 176.543 175.328 -0.004 0.000 1.066 223 H CA 1.659 57.677 56.048 -0.051 0.000 1.305 223 H CB -0.547 29.197 29.762 -0.030 0.000 1.386 223 H HN 0.242 nan 8.280 nan 0.000 0.551 224 N N 0.491 118.984 118.700 -0.344 0.000 2.188 224 N HA -0.044 4.682 4.740 -0.024 0.000 0.184 224 N C 1.539 177.023 175.510 -0.044 0.000 1.018 224 N CA 1.606 54.571 53.050 -0.143 0.000 0.858 224 N CB -0.031 38.341 38.487 -0.192 0.000 0.989 224 N HN 0.350 nan 8.380 nan 0.000 0.426 225 I N 0.572 121.144 120.570 0.003 0.000 2.252 225 I HA -0.191 3.965 4.170 -0.024 0.000 0.245 225 I C 1.547 177.728 176.117 0.107 0.000 1.102 225 I CA 0.626 61.981 61.300 0.092 0.000 1.385 225 I CB -0.204 37.942 38.000 0.244 0.000 1.064 225 I HN 0.132 nan 8.210 nan 0.000 0.414 226 I N 0.800 121.454 120.570 0.139 0.000 2.208 226 I HA -0.309 3.847 4.170 -0.024 0.000 0.245 226 I C 2.614 178.770 176.117 0.065 0.000 1.097 226 I CA 1.651 63.023 61.300 0.120 0.000 1.363 226 I CB -1.452 36.622 38.000 0.123 0.000 1.051 226 I HN 0.351 nan 8.210 nan 0.000 0.413 227 Q N 1.413 121.245 119.800 0.053 0.000 2.124 227 Q HA -0.151 4.175 4.340 -0.024 0.000 0.202 227 Q C 2.124 178.119 176.000 -0.009 0.000 0.977 227 Q CA 1.654 57.471 55.803 0.024 0.000 0.850 227 Q CB -0.500 28.254 28.738 0.026 0.000 0.901 227 Q HN 0.560 nan 8.270 nan 0.000 0.429 228 I N -0.446 120.112 120.570 -0.021 0.000 2.163 228 I HA -0.373 3.782 4.170 -0.024 0.000 0.243 228 I C 2.264 178.364 176.117 -0.028 0.000 1.085 228 I CA 1.053 62.323 61.300 -0.049 0.000 1.347 228 I CB -0.418 37.546 38.000 -0.060 0.000 1.044 228 I HN 0.315 nan 8.210 nan 0.000 0.408 229 C N 0.588 119.888 119.300 -0.000 0.000 2.432 229 C HA -0.174 4.271 4.460 -0.024 0.000 0.277 229 C C 2.484 177.478 174.990 0.006 0.000 1.249 229 C CA 0.757 59.780 59.018 0.009 0.000 1.725 229 C CB -1.036 26.719 27.740 0.025 0.000 2.028 229 C HN 0.526 nan 8.230 nan 0.000 0.477 230 D N 0.531 120.937 120.400 0.009 0.000 2.149 230 D HA -0.150 4.476 4.640 -0.024 0.000 0.198 230 D C 2.131 178.427 176.300 -0.006 0.000 0.990 230 D CA 1.209 55.212 54.000 0.006 0.000 0.839 230 D CB -0.473 40.333 40.800 0.010 0.000 0.948 230 D HN 0.557 nan 8.370 nan 0.000 0.460 231 K N 0.122 120.510 120.400 -0.019 0.000 2.097 231 K HA -0.045 4.261 4.320 -0.024 0.000 0.205 231 K C 2.195 178.777 176.600 -0.030 0.000 1.050 231 K CA 0.679 56.946 56.287 -0.033 0.000 0.938 231 K CB 0.003 32.469 32.500 -0.058 0.000 0.718 231 K HN 0.047 nan 8.250 nan 0.000 0.442 232 M N -0.150 119.435 119.600 -0.026 0.000 2.159 232 M HA -0.083 4.382 4.480 -0.024 0.000 0.263 232 M C 2.220 178.521 176.300 0.001 0.000 1.063 232 M CA 1.673 56.967 55.300 -0.010 0.000 1.110 232 M CB -0.398 32.204 32.600 0.004 0.000 1.374 232 M HN 0.365 nan 8.290 nan 0.000 0.411 233 G N 0.160 108.960 108.800 0.001 0.000 2.421 233 G HA2 -0.160 3.786 3.960 -0.024 0.000 0.216 233 G HA3 -0.160 3.786 3.960 -0.024 0.000 0.216 233 G C 1.632 176.532 174.900 0.000 0.000 1.171 233 G CA 0.998 46.100 45.100 0.004 0.000 0.775 233 G HN 0.539 nan 8.290 nan 0.000 0.543 234 A N 0.359 123.177 122.820 -0.004 0.000 1.972 234 A HA 0.172 4.477 4.320 -0.024 0.000 0.219 234 A C 2.260 179.839 177.584 -0.007 0.000 1.169 234 A CA 0.974 53.007 52.037 -0.006 0.000 0.635 234 A CB -0.292 18.701 19.000 -0.010 0.000 0.810 234 A HN 0.356 nan 8.150 nan 0.000 0.446 235 L N -1.524 119.694 121.223 -0.009 0.000 2.599 235 L HA 0.080 4.406 4.340 -0.024 0.000 0.230 235 L C 0.465 177.336 176.870 0.001 0.000 1.141 235 L CA -0.213 54.624 54.840 -0.006 0.000 0.877 235 L CB -0.086 41.967 42.059 -0.011 0.000 1.009 235 L HN 0.278 nan 8.230 nan 0.000 0.447 236 R N 0.967 121.468 120.500 0.002 0.000 3.422 236 R HA -0.175 4.150 4.340 -0.024 0.000 0.267 236 R C 0.363 176.669 176.300 0.009 0.000 1.074 236 R CA 1.006 57.109 56.100 0.005 0.000 0.718 236 R CB -2.272 28.030 30.300 0.003 0.000 1.157 236 R HN 0.604 nan 8.270 nan 0.000 0.440 237 I N -3.025 117.554 120.570 0.014 0.000 3.569 237 I HA 0.167 4.322 4.170 -0.024 0.000 0.334 237 I C 1.465 177.600 176.117 0.029 0.000 1.570 237 I CA 0.099 61.414 61.300 0.025 0.000 1.082 237 I CB 0.928 38.954 38.000 0.043 0.000 1.323 237 I HN 0.031 nan 8.210 nan 0.000 0.489 238 S N 0.783 116.495 115.700 0.020 0.000 2.442 238 S HA -0.233 4.222 4.470 -0.024 0.000 0.236 238 S C 1.586 176.199 174.600 0.022 0.000 1.007 238 S CA 1.347 59.560 58.200 0.022 0.000 0.965 238 S CB -0.616 62.593 63.200 0.015 0.000 0.773 238 S HN 0.738 nan 8.310 nan 0.000 0.504 239 D N 1.468 121.877 120.400 0.015 0.000 2.309 239 D HA -0.150 4.475 4.640 -0.024 0.000 0.212 239 D C 1.483 177.791 176.300 0.014 0.000 0.968 239 D CA 0.552 54.557 54.000 0.009 0.000 0.882 239 D CB -0.343 40.457 40.800 -0.001 0.000 0.918 239 D HN 0.317 nan 8.370 nan 0.000 0.503 240 R N 0.198 120.716 120.500 0.030 0.000 2.317 240 R HA 0.305 4.630 4.340 -0.024 0.000 0.208 240 R C 0.532 176.880 176.300 0.080 0.000 0.914 240 R CA -0.312 55.814 56.100 0.043 0.000 1.060 240 R CB -0.011 30.326 30.300 0.061 0.000 1.015 240 R HN 0.324 nan 8.270 nan 0.000 0.498 241 I N 1.653 122.265 120.570 0.071 0.000 2.322 241 I HA 0.030 4.185 4.170 -0.024 0.000 0.292 241 I C 1.647 177.814 176.117 0.084 0.000 1.060 241 I CA 0.046 61.396 61.300 0.084 0.000 1.309 241 I CB 1.065 39.099 38.000 0.057 0.000 1.415 241 I HN 0.120 nan 8.210 nan 0.000 0.492 242 E N 6.865 127.143 120.200 0.130 0.000 2.060 242 E HA 0.033 4.369 4.350 -0.024 0.000 0.189 242 E C 0.729 177.407 176.600 0.130 0.000 0.974 242 E CA 0.450 56.925 56.400 0.126 0.000 0.808 242 E CB 0.621 30.421 29.700 0.167 0.000 0.768 242 E HN 0.577 nan 8.360 nan 0.000 0.453 243 R N -1.151 119.473 120.500 0.206 0.000 2.561 243 R HA 0.436 4.761 4.340 -0.024 0.000 0.266 243 R C -0.872 175.566 176.300 0.230 0.000 1.091 243 R CA 0.302 56.515 56.100 0.189 0.000 0.927 243 R CB 1.654 32.048 30.300 0.157 0.000 1.240 243 R HN 0.284 nan 8.270 nan 0.000 0.449 244 G N 3.068 111.914 108.800 0.076 0.000 2.549 244 G HA2 -0.114 3.831 3.960 -0.024 0.000 0.404 244 G HA3 -0.114 3.831 3.960 -0.024 0.000 0.404 244 G C -2.747 172.074 174.900 -0.131 0.000 1.292 244 G CA -0.570 44.437 45.100 -0.155 0.000 0.935 244 G HN 0.583 nan 8.290 nan 0.000 0.512 245 P HA 0.598 nan 4.420 nan 0.000 0.274 245 P C 0.410 177.221 177.300 -0.815 0.000 1.246 245 P CA 0.763 63.520 63.100 -0.571 0.000 0.795 245 P CB 1.401 32.872 31.700 -0.383 0.000 1.006 246 G N 0.016 107.767 108.800 -1.748 0.000 2.645 246 G HA2 0.540 4.485 3.960 -0.024 0.000 0.292 246 G HA3 0.540 4.485 3.960 -0.024 0.000 0.292 246 G C -1.619 172.114 174.900 -1.945 0.000 1.415 246 G CA -0.823 43.180 45.100 -1.828 0.000 0.785 246 G HN 0.602 nan 8.290 nan 0.000 0.483 247 R N 0.122 119.581 120.500 -1.735 0.000 2.338 247 R HA 0.494 4.819 4.340 -0.024 0.000 0.317 247 R C -0.474 175.621 176.300 -0.342 0.000 0.968 247 R CA -0.593 55.031 56.100 -0.794 0.000 0.849 247 R CB 0.204 30.134 30.300 -0.616 0.000 1.128 247 R HN 0.541 nan 8.270 nan 0.000 0.448 248 H N 2.238 121.273 119.070 -0.057 0.000 2.629 248 H HA 0.163 4.704 4.556 -0.025 0.000 0.357 248 H C 0.942 176.106 175.328 -0.273 0.000 1.121 248 H CA 0.801 56.740 56.048 -0.181 0.000 1.406 248 H CB 1.752 31.385 29.762 -0.215 0.000 1.456 248 H HN 0.904 nan 8.280 nan 0.000 0.579 249 G N 2.278 110.940 108.800 -0.231 0.000 2.499 249 G HA2 -0.100 3.846 3.960 -0.024 0.000 0.213 249 G HA3 -0.100 3.846 3.960 -0.024 0.000 0.213 249 G C 0.207 174.732 174.900 -0.624 0.000 1.230 249 G CA 0.008 44.821 45.100 -0.478 0.000 0.813 249 G HN 0.450 nan 8.290 nan 0.000 0.542 250 V N 2.088 121.373 119.914 -1.049 0.000 2.509 250 V HA 0.275 4.381 4.120 -0.024 0.000 0.297 250 V C 1.352 177.078 176.094 -0.613 0.000 1.014 250 V CA 1.496 63.257 62.300 -0.899 0.000 1.127 250 V CB 0.298 31.249 31.823 -1.453 0.000 0.925 250 V HN 1.314 nan 8.190 nan 0.000 0.480 251 S N 3.315 118.826 115.700 -0.315 0.000 1.895 251 S HA -0.287 4.169 4.470 -0.024 0.000 0.245 251 S C 0.990 175.631 174.600 0.068 0.000 1.057 251 S CA 1.159 59.287 58.200 -0.120 0.000 1.369 251 S CB -1.764 61.357 63.200 -0.131 0.000 1.690 251 S HN 1.828 nan 8.310 nan 0.000 0.555 252 N N 1.118 119.813 118.700 -0.009 0.000 2.778 252 N HA -0.167 4.558 4.740 -0.024 0.000 0.249 252 N C -0.012 175.478 175.510 -0.032 0.000 1.069 252 N CA 2.090 55.110 53.050 -0.050 0.000 0.831 252 N CB -1.647 36.844 38.487 0.007 0.000 1.142 252 N HN 1.897 nan 8.380 nan 0.000 0.573 253 A N -0.232 122.565 122.820 -0.037 0.000 2.302 253 A HA 0.529 4.834 4.320 -0.024 0.000 0.285 253 A C 0.005 177.571 177.584 -0.030 0.000 1.105 253 A CA -0.386 51.548 52.037 -0.172 0.000 0.816 253 A CB 0.197 18.735 19.000 -0.770 0.000 1.067 253 A HN 0.320 nan 8.150 nan 0.000 0.489 254 F N 2.061 121.899 119.950 -0.186 0.000 2.396 254 F HA 0.554 5.066 4.527 -0.024 0.000 0.343 254 F C -0.183 175.529 175.800 -0.146 0.000 1.104 254 F CA 0.289 58.179 58.000 -0.184 0.000 1.161 254 F CB 0.660 39.589 39.000 -0.117 0.000 1.146 254 F HN 0.619 nan 8.300 nan 0.000 0.522 255 Y N 4.540 124.433 120.300 -0.678 0.000 2.625 255 Y HA 0.774 5.309 4.550 -0.026 0.000 0.338 255 Y C -2.413 173.168 175.900 -0.531 0.000 1.123 255 Y CA -1.813 55.988 58.100 -0.498 0.000 1.046 255 Y CB 1.273 39.342 38.460 -0.652 0.000 1.299 255 Y HN 0.687 nan 8.280 nan 0.000 0.464 256 L N 2.202 123.297 121.223 -0.214 0.000 2.513 256 L HA 0.592 4.917 4.340 -0.024 0.000 0.261 256 L C -2.411 174.337 176.870 -0.204 0.000 0.945 256 L CA -0.926 53.811 54.840 -0.172 0.000 0.848 256 L CB 2.010 44.007 42.059 -0.104 0.000 1.334 256 L HN 0.711 nan 8.230 nan 0.000 0.407 257 Y N 5.464 125.882 120.300 0.198 0.000 2.335 257 Y HA 0.734 5.268 4.550 -0.026 0.000 0.338 257 Y C 0.268 176.263 175.900 0.158 0.000 0.977 257 Y CA -0.615 57.608 58.100 0.204 0.000 1.114 257 Y CB 1.519 40.157 38.460 0.297 0.000 1.182 257 Y HN 0.584 nan 8.280 nan 0.000 0.463 258 I N 0.749 121.494 120.570 0.291 0.000 3.002 258 I HA 0.739 4.894 4.170 -0.024 0.000 0.310 258 I C -1.563 174.686 176.117 0.220 0.000 1.087 258 I CA -1.361 60.084 61.300 0.241 0.000 1.017 258 I CB 2.588 40.734 38.000 0.244 0.000 1.226 258 I HN 0.398 nan 8.210 nan 0.000 0.443 259 L N 3.175 124.470 121.223 0.120 0.000 2.349 259 L HA 0.407 4.733 4.340 -0.024 0.000 0.278 259 L C -0.575 176.070 176.870 -0.375 0.000 0.996 259 L CA -0.782 54.032 54.840 -0.044 0.000 0.825 259 L CB 1.598 43.623 42.059 -0.057 0.000 1.243 259 L HN 0.723 nan 8.230 nan 0.000 0.412 260 D N 3.980 124.042 120.400 -0.564 0.000 2.393 260 D HA 0.146 4.771 4.640 -0.024 0.000 0.246 260 D C -2.022 173.873 176.300 -0.676 0.000 1.275 260 D CA -1.819 51.453 54.000 -1.214 0.000 0.979 260 D CB 0.636 40.992 40.800 -0.740 0.000 1.101 260 D HN 0.142 nan 8.370 nan 0.000 0.505 261 P HA -0.045 nan 4.420 nan 0.000 0.221 261 P C 0.163 177.329 177.300 -0.225 0.000 1.145 261 P CA 1.078 63.997 63.100 -0.302 0.000 0.795 261 P CB 0.157 31.745 31.700 -0.186 0.000 0.775 262 D N -1.184 119.068 120.400 -0.248 0.000 2.388 262 D HA 0.069 4.695 4.640 -0.024 0.000 0.221 262 D C 0.143 176.198 176.300 -0.409 0.000 1.133 262 D CA 0.008 53.822 54.000 -0.310 0.000 0.831 262 D CB -0.181 40.402 40.800 -0.361 0.000 0.962 262 D HN 0.019 nan 8.370 nan 0.000 0.502 263 N N 1.110 119.624 118.700 -0.310 0.000 2.800 263 N HA -0.160 4.565 4.740 -0.024 0.000 0.250 263 N C -0.346 175.044 175.510 -0.200 0.000 1.078 263 N CA 0.604 53.513 53.050 -0.235 0.000 0.804 263 N CB -1.706 36.666 38.487 -0.192 0.000 1.135 263 N HN 0.494 nan 8.380 nan 0.000 0.565 264 H N 0.924 119.953 119.070 -0.068 0.000 2.886 264 H HA 0.120 4.665 4.556 -0.018 0.000 0.329 264 H C 1.203 176.545 175.328 0.023 0.000 1.044 264 H CA 0.216 56.259 56.048 -0.008 0.000 1.456 264 H CB 0.752 30.551 29.762 0.062 0.000 1.464 264 H HN 0.168 nan 8.280 nan 0.000 0.573 265 R N 3.711 124.318 120.500 0.179 0.000 2.297 265 R HA 0.262 4.587 4.340 -0.024 0.000 0.308 265 R C -0.811 175.679 176.300 0.316 0.000 1.029 265 R CA -0.602 55.609 56.100 0.185 0.000 0.929 265 R CB 0.332 30.674 30.300 0.071 0.000 1.046 265 R HN 0.405 nan 8.270 nan 0.000 0.461 266 I N 3.423 124.201 120.570 0.346 0.000 2.433 266 I HA 0.283 4.439 4.170 -0.024 0.000 0.292 266 I C -0.093 176.209 176.117 0.307 0.000 1.001 266 I CA -0.582 60.948 61.300 0.383 0.000 1.119 266 I CB 1.650 39.915 38.000 0.441 0.000 1.289 266 I HN 0.735 nan 8.210 nan 0.000 0.438 267 E N 6.029 126.369 120.200 0.233 0.000 2.191 267 E HA 0.518 4.853 4.350 -0.024 0.000 0.278 267 E C -1.235 175.423 176.600 0.097 0.000 0.972 267 E CA -0.674 55.732 56.400 0.010 0.000 0.804 267 E CB 1.613 31.230 29.700 -0.138 0.000 1.110 267 E HN 0.324 nan 8.360 nan 0.000 0.394 268 I N 4.155 124.761 120.570 0.059 0.000 2.412 268 I HA 0.342 4.497 4.170 -0.024 0.000 0.296 268 I C -0.722 175.516 176.117 0.203 0.000 0.987 268 I CA -0.694 60.689 61.300 0.138 0.000 1.180 268 I CB 0.707 38.757 38.000 0.083 0.000 1.340 268 I HN 0.600 nan 8.210 nan 0.000 0.455 269 Y N 3.901 124.261 120.300 0.100 0.000 2.504 269 Y HA 0.605 5.140 4.550 -0.025 0.000 0.344 269 Y C -0.693 175.305 175.900 0.162 0.000 1.023 269 Y CA -0.314 57.883 58.100 0.160 0.000 1.020 269 Y CB 2.202 40.785 38.460 0.205 0.000 1.282 269 Y HN 0.678 nan 8.280 nan 0.000 0.454 270 T N 4.743 119.251 114.554 -0.075 0.000 2.942 270 T HA 0.303 4.638 4.350 -0.024 0.000 0.327 270 T C -1.611 173.012 174.700 -0.129 0.000 1.360 270 T CA -0.299 61.785 62.100 -0.027 0.000 1.055 270 T CB 1.254 70.157 68.868 0.058 0.000 1.261 270 T HN 0.825 nan 8.240 nan 0.000 0.485 271 Q N 1.442 121.216 119.800 -0.044 0.000 2.464 271 Q HA -0.134 4.191 4.340 -0.024 0.000 0.286 271 Q C -0.488 175.497 176.000 -0.024 0.000 1.343 271 Q CA 0.950 56.752 55.803 -0.002 0.000 0.772 271 Q CB -1.270 27.479 28.738 0.018 0.000 1.160 271 Q HN 0.867 nan 8.270 nan 0.000 0.422 272 D N -0.077 120.288 120.400 -0.058 0.000 2.398 272 D HA 0.318 4.944 4.640 -0.024 0.000 0.264 272 D C 0.314 176.660 176.300 0.076 0.000 1.263 272 D CA 0.042 54.038 54.000 -0.006 0.000 1.037 272 D CB 0.304 41.087 40.800 -0.029 0.000 1.101 272 D HN 0.260 nan 8.370 nan 0.000 0.551 273 Y N -3.588 116.749 120.300 0.062 0.000 2.659 273 Y HA 0.508 5.043 4.550 -0.024 0.000 0.333 273 Y C -0.728 175.226 175.900 0.089 0.000 1.064 273 Y CA -1.967 56.177 58.100 0.073 0.000 1.141 273 Y CB 0.366 38.851 38.460 0.042 0.000 1.316 273 Y HN 0.388 nan 8.280 nan 0.000 0.509 274 Y N 1.642 122.047 120.300 0.175 0.000 2.402 274 Y HA 0.359 4.895 4.550 -0.024 0.000 0.333 274 Y C 0.810 176.756 175.900 0.077 0.000 1.076 274 Y CA 0.337 58.477 58.100 0.066 0.000 1.299 274 Y CB 1.281 39.786 38.460 0.074 0.000 1.197 274 Y HN 0.852 nan 8.280 nan 0.000 0.517 275 T N 0.347 114.422 114.554 -0.798 0.000 3.091 275 T HA 0.203 4.539 4.350 -0.024 0.000 0.277 275 T C 1.510 175.687 174.700 -0.870 0.000 0.996 275 T CA 0.206 61.870 62.100 -0.726 0.000 0.897 275 T CB -0.011 68.410 68.868 -0.746 0.000 1.109 275 T HN 0.745 nan 8.240 nan 0.000 0.534 276 G N 1.274 109.203 108.800 -1.452 0.000 2.509 276 G HA2 0.010 3.956 3.960 -0.024 0.000 0.218 276 G HA3 0.010 3.956 3.960 -0.024 0.000 0.218 276 G C 0.162 174.985 174.900 -0.128 0.000 1.124 276 G CA 0.014 44.787 45.100 -0.545 0.000 0.776 276 G HN 0.453 nan 8.290 nan 0.000 0.547 277 D N 0.416 120.745 120.400 -0.118 0.000 2.382 277 D HA 0.194 4.819 4.640 -0.024 0.000 0.245 277 D C -1.008 175.322 176.300 0.050 0.000 1.120 277 D CA -1.796 52.250 54.000 0.076 0.000 0.890 277 D CB 1.699 42.584 40.800 0.141 0.000 1.201 277 D HN 0.064 nan 8.370 nan 0.000 0.433 278 P HA -0.067 nan 4.420 nan 0.000 0.229 278 P C 0.141 177.470 177.300 0.049 0.000 1.160 278 P CA 0.718 63.848 63.100 0.050 0.000 0.777 278 P CB 0.331 32.052 31.700 0.035 0.000 0.814 279 D N -1.254 119.176 120.400 0.049 0.000 2.491 279 D HA 0.010 4.635 4.640 -0.024 0.000 0.228 279 D C 0.165 176.494 176.300 0.049 0.000 1.183 279 D CA -0.920 53.107 54.000 0.045 0.000 0.827 279 D CB -1.531 39.293 40.800 0.039 0.000 0.989 279 D HN -0.051 nan 8.370 nan 0.000 0.494 280 N N 2.042 120.773 118.700 0.052 0.000 2.294 280 N HA -0.004 4.722 4.740 -0.024 0.000 0.263 280 N C -2.358 173.186 175.510 0.057 0.000 1.281 280 N CA -0.597 52.483 53.050 0.050 0.000 0.846 280 N CB 0.428 38.934 38.487 0.032 0.000 1.061 280 N HN -0.040 nan 8.380 nan 0.000 0.478 281 P HA 0.054 nan 4.420 nan 0.000 0.267 281 P C -0.911 176.416 177.300 0.046 0.000 1.209 281 P CA 0.039 63.157 63.100 0.030 0.000 0.763 281 P CB 0.589 32.288 31.700 -0.000 0.000 0.816 282 T N 4.861 119.446 114.554 0.051 0.000 2.794 282 T HA 0.341 4.677 4.350 -0.024 0.000 0.296 282 T C 0.592 175.319 174.700 0.045 0.000 0.949 282 T CA -0.122 62.021 62.100 0.071 0.000 1.101 282 T CB -0.034 68.882 68.868 0.081 0.000 0.905 282 T HN 0.200 nan 8.240 nan 0.000 0.516 283 I N 3.333 123.936 120.570 0.056 0.000 2.315 283 I HA 0.254 4.410 4.170 -0.024 0.000 0.291 283 I C 0.431 176.578 176.117 0.050 0.000 1.006 283 I CA -0.509 60.784 61.300 -0.011 0.000 1.265 283 I CB 1.163 39.148 38.000 -0.025 0.000 1.387 283 I HN 0.491 nan 8.210 nan 0.000 0.475 284 T N 4.971 119.518 114.554 -0.011 0.000 2.770 284 T HA 0.360 4.696 4.350 -0.024 0.000 0.283 284 T C -0.862 173.858 174.700 0.034 0.000 0.988 284 T CA -0.417 61.742 62.100 0.099 0.000 0.957 284 T CB 0.474 69.404 68.868 0.103 0.000 0.930 284 T HN 0.282 nan 8.240 nan 0.000 0.443 285 W N 2.545 123.887 121.300 0.070 0.000 2.449 285 W HA 0.435 5.082 4.660 -0.022 0.000 0.331 285 W C 0.768 177.353 176.519 0.109 0.000 1.119 285 W CA -0.850 56.543 57.345 0.079 0.000 1.240 285 W CB 0.602 30.081 29.460 0.032 0.000 1.251 285 W HN 0.478 nan 8.180 nan 0.000 0.576 286 N N 1.309 120.232 118.700 0.370 0.000 2.529 286 N HA 0.016 4.742 4.740 -0.024 0.000 0.278 286 N C 0.705 176.318 175.510 0.172 0.000 1.146 286 N CA -0.074 53.158 53.050 0.304 0.000 0.980 286 N CB 1.852 40.587 38.487 0.413 0.000 1.124 286 N HN 0.489 nan 8.380 nan 0.000 0.458 287 V N 4.160 124.075 119.914 0.002 0.000 2.594 287 V HA -0.148 3.957 4.120 -0.024 0.000 0.253 287 V C 1.501 177.349 176.094 -0.409 0.000 1.069 287 V CA 1.560 63.669 62.300 -0.318 0.000 1.082 287 V CB -0.805 30.541 31.823 -0.795 0.000 0.680 287 V HN 0.679 nan 8.190 nan 0.000 0.469 288 H N -0.941 118.121 119.070 -0.013 0.000 2.539 288 H HA 0.145 4.687 4.556 -0.024 0.000 0.267 288 H C 0.519 175.457 175.328 -0.650 0.000 0.982 288 H CA 0.350 56.340 56.048 -0.096 0.000 1.146 288 H CB -0.021 29.923 29.762 0.303 0.000 1.382 288 H HN 0.435 nan 8.280 nan 0.000 0.577 289 D N 1.438 121.479 120.400 -0.597 0.000 2.338 289 D HA -0.075 4.550 4.640 -0.024 0.000 0.255 289 D C 0.995 177.046 176.300 -0.414 0.000 1.237 289 D CA -0.070 53.399 54.000 -0.884 0.000 0.883 289 D CB 0.463 41.185 40.800 -0.130 0.000 1.087 289 D HN 0.062 nan 8.370 nan 0.000 0.485 290 N N 2.805 121.262 118.700 -0.405 0.000 2.571 290 N HA -0.085 4.641 4.740 -0.024 0.000 0.189 290 N C 0.788 176.247 175.510 -0.086 0.000 1.154 290 N CA 0.746 53.691 53.050 -0.175 0.000 0.907 290 N CB 0.216 38.663 38.487 -0.067 0.000 0.977 290 N HN 0.479 nan 8.380 nan 0.000 0.449 291 Q N -0.817 118.961 119.800 -0.035 0.000 2.247 291 Q HA 0.105 4.430 4.340 -0.024 0.000 0.204 291 Q C 1.442 177.465 176.000 0.038 0.000 0.872 291 Q CA -0.234 55.604 55.803 0.057 0.000 0.951 291 Q CB 0.508 29.277 28.738 0.052 0.000 1.099 291 Q HN 0.484 nan 8.270 nan 0.000 0.501 292 R N 0.237 120.642 120.500 -0.157 0.000 2.093 292 R HA 0.015 4.341 4.340 -0.024 0.000 0.224 292 R C 1.668 177.581 176.300 -0.645 0.000 1.101 292 R CA 0.776 56.478 56.100 -0.664 0.000 0.979 292 R CB 0.052 30.128 30.300 -0.373 0.000 0.877 292 R HN 0.048 nan 8.270 nan 0.000 0.441 293 R N 0.106 120.401 120.500 -0.342 0.000 2.103 293 R HA 0.092 4.417 4.340 -0.024 0.000 0.212 293 R C -0.162 176.031 176.300 -0.177 0.000 1.107 293 R CA 0.764 56.687 56.100 -0.295 0.000 1.025 293 R CB 0.149 30.264 30.300 -0.309 0.000 0.929 293 R HN 0.172 nan 8.270 nan 0.000 0.456 294 D N -0.244 120.076 120.400 -0.133 0.000 2.414 294 D HA 0.023 4.648 4.640 -0.024 0.000 0.232 294 D C 0.293 176.588 176.300 -0.009 0.000 1.070 294 D CA -0.423 53.535 54.000 -0.069 0.000 0.839 294 D CB 0.696 41.472 40.800 -0.040 0.000 1.079 294 D HN 0.170 nan 8.370 nan 0.000 0.521 295 W N 4.569 125.698 121.300 -0.285 0.000 2.421 295 W HA -0.120 4.525 4.660 -0.025 0.000 0.270 295 W C -0.038 176.529 176.519 0.080 0.000 1.233 295 W CA 0.221 57.486 57.345 -0.133 0.000 1.226 295 W CB 0.136 29.500 29.460 -0.160 0.000 1.121 295 W HN 0.617 nan 8.180 nan 0.000 0.579 296 W N 0.155 121.511 121.300 0.093 0.000 3.290 296 W HA 0.285 4.930 4.660 -0.025 0.000 0.287 296 W C 1.839 178.333 176.519 -0.042 0.000 1.288 296 W CA 0.659 57.988 57.345 -0.027 0.000 1.725 296 W CB -1.272 28.204 29.460 0.027 0.000 1.103 296 W HN 0.204 nan 8.180 nan 0.000 0.670 297 G N 0.875 109.756 108.800 0.134 0.000 2.157 297 G HA2 -0.288 3.658 3.960 -0.024 0.000 0.248 297 G HA3 -0.288 3.658 3.960 -0.024 0.000 0.248 297 G C 0.342 175.269 174.900 0.044 0.000 0.979 297 G CA -0.174 44.963 45.100 0.062 0.000 0.650 297 G HN 0.139 nan 8.290 nan 0.000 0.529 298 N N 2.092 120.846 118.700 0.089 0.000 2.492 298 N HA 0.333 5.058 4.740 -0.024 0.000 0.260 298 N C -1.937 173.571 175.510 -0.004 0.000 1.215 298 N CA -0.614 52.477 53.050 0.068 0.000 0.923 298 N CB 0.909 39.465 38.487 0.114 0.000 1.092 298 N HN 0.269 nan 8.380 nan 0.000 0.448 299 P HA 0.068 nan 4.420 nan 0.000 0.274 299 P C -0.501 176.753 177.300 -0.076 0.000 1.231 299 P CA -0.247 62.828 63.100 -0.042 0.000 0.790 299 P CB 0.779 32.483 31.700 0.005 0.000 0.951 300 V N 3.611 123.469 119.914 -0.092 0.000 2.385 300 V HA 0.079 4.184 4.120 -0.024 0.000 0.269 300 V C 0.889 176.923 176.094 -0.101 0.000 1.043 300 V CA -0.660 61.519 62.300 -0.202 0.000 0.906 300 V CB 1.008 32.628 31.823 -0.339 0.000 0.995 300 V HN 0.410 nan 8.190 nan 0.000 0.467 301 V N 4.395 124.245 119.914 -0.107 0.000 2.763 301 V HA 0.166 4.271 4.120 -0.024 0.000 0.306 301 V C -1.377 174.746 176.094 0.049 0.000 1.059 301 V CA -0.853 61.429 62.300 -0.030 0.000 1.138 301 V CB 0.219 32.026 31.823 -0.028 0.000 0.940 301 V HN 0.665 nan 8.190 nan 0.000 0.489 302 P HA -0.138 nan 4.420 nan 0.000 0.218 302 P C 1.990 179.390 177.300 0.168 0.000 1.148 302 P CA 1.934 65.150 63.100 0.193 0.000 0.822 302 P CB -0.029 31.751 31.700 0.133 0.000 0.784 303 S N -2.338 113.417 115.700 0.093 0.000 2.400 303 S HA -0.214 4.241 4.470 -0.024 0.000 0.232 303 S C 1.930 176.560 174.600 0.049 0.000 1.025 303 S CA 0.636 58.869 58.200 0.055 0.000 0.993 303 S CB -1.778 61.434 63.200 0.020 0.000 0.808 303 S HN 0.236 nan 8.310 nan 0.000 0.478 304 W N 1.203 122.421 121.300 -0.137 0.000 2.374 304 W HA -0.032 4.613 4.660 -0.025 0.000 0.288 304 W C 1.511 177.978 176.519 -0.087 0.000 1.218 304 W CA 1.146 58.368 57.345 -0.205 0.000 1.245 304 W CB -0.225 28.989 29.460 -0.411 0.000 1.126 304 W HN 0.322 nan 8.180 nan 0.000 0.545 305 Y N -1.016 119.466 120.300 0.302 0.000 2.420 305 Y HA -0.031 4.504 4.550 -0.024 0.000 0.292 305 Y C 2.743 178.690 175.900 0.078 0.000 1.119 305 Y CA 1.704 59.925 58.100 0.201 0.000 1.229 305 Y CB -0.953 37.620 38.460 0.187 0.000 1.026 305 Y HN 0.000 nan 8.280 nan 0.000 0.554 306 T N -3.687 110.975 114.554 0.180 0.000 3.000 306 T HA 0.121 4.456 4.350 -0.024 0.000 0.248 306 T C 0.418 175.120 174.700 0.003 0.000 1.034 306 T CA 0.064 62.219 62.100 0.092 0.000 1.060 306 T CB 0.147 69.066 68.868 0.085 0.000 0.983 306 T HN -0.148 nan 8.240 nan 0.000 0.482 307 E N 1.547 121.709 120.200 -0.063 0.000 2.191 307 E HA 0.791 5.126 4.350 -0.024 0.000 0.278 307 E C -0.597 175.861 176.600 -0.236 0.000 0.972 307 E CA -0.528 55.798 56.400 -0.123 0.000 0.804 307 E CB 1.814 31.443 29.700 -0.118 0.000 1.110 307 E HN 0.565 nan 8.360 nan 0.000 0.394 308 A N 1.595 124.309 122.820 -0.177 0.000 2.586 308 A HA 0.572 4.877 4.320 -0.024 0.000 0.290 308 A C -0.765 176.765 177.584 -0.090 0.000 1.086 308 A CA -0.692 51.227 52.037 -0.196 0.000 0.665 308 A CB 1.251 20.155 19.000 -0.160 0.000 1.279 308 A HN 0.394 nan 8.150 nan 0.000 0.423 309 S N 0.828 116.510 115.700 -0.031 0.000 2.562 309 S HA 0.349 4.804 4.470 -0.024 0.000 0.275 309 S C 0.111 174.717 174.600 0.011 0.000 1.281 309 S CA -0.475 57.751 58.200 0.043 0.000 1.045 309 S CB 0.646 63.976 63.200 0.217 0.000 0.962 309 S HN 0.548 nan 8.310 nan 0.000 0.503 310 K N 1.299 121.698 120.400 -0.000 0.000 2.440 310 K HA 0.201 4.506 4.320 -0.024 0.000 0.270 310 K C 0.016 176.591 176.600 -0.042 0.000 0.980 310 K CA -0.184 56.082 56.287 -0.035 0.000 0.953 310 K CB 0.200 32.680 32.500 -0.033 0.000 0.925 310 K HN 0.450 nan 8.250 nan 0.000 0.497 311 V N 0.139 119.990 119.914 -0.105 0.000 2.769 311 V HA 0.544 4.650 4.120 -0.024 0.000 0.312 311 V C -0.630 175.387 176.094 -0.128 0.000 1.061 311 V CA -1.152 61.072 62.300 -0.127 0.000 0.931 311 V CB 1.296 32.994 31.823 -0.209 0.000 1.010 311 V HN 0.553 nan 8.190 nan 0.000 0.433 312 L N 3.032 124.190 121.223 -0.108 0.000 2.360 312 L HA 0.596 4.921 4.340 -0.024 0.000 0.271 312 L C 0.161 176.967 176.870 -0.106 0.000 1.057 312 L CA -0.759 54.024 54.840 -0.095 0.000 0.803 312 L CB 1.397 43.414 42.059 -0.071 0.000 1.207 312 L HN 0.966 nan 8.230 nan 0.000 0.445 313 D N 0.795 121.141 120.400 -0.090 0.000 2.433 313 D HA 0.123 4.749 4.640 -0.024 0.000 0.255 313 D C 0.913 177.176 176.300 -0.061 0.000 1.226 313 D CA -0.398 53.554 54.000 -0.080 0.000 1.015 313 D CB 0.691 41.450 40.800 -0.069 0.000 1.091 313 D HN 0.373 nan 8.370 nan 0.000 0.527 314 L N -0.713 120.484 121.223 -0.045 0.000 2.275 314 L HA -0.080 4.245 4.340 -0.024 0.000 0.215 314 L C 1.243 178.119 176.870 0.010 0.000 1.119 314 L CA 1.070 55.898 54.840 -0.020 0.000 0.790 314 L CB -0.379 41.684 42.059 0.006 0.000 0.919 314 L HN 0.381 nan 8.230 nan 0.000 0.443 315 D N -0.142 120.258 120.400 -0.000 0.000 2.355 315 D HA 0.027 4.652 4.640 -0.024 0.000 0.218 315 D C 1.654 177.955 176.300 0.001 0.000 1.004 315 D CA 1.088 55.093 54.000 0.008 0.000 0.880 315 D CB 0.584 41.385 40.800 0.001 0.000 0.911 315 D HN 0.395 nan 8.370 nan 0.000 0.528 316 G N 1.008 109.800 108.800 -0.013 0.000 2.157 316 G HA2 -0.226 3.719 3.960 -0.024 0.000 0.239 316 G HA3 -0.226 3.719 3.960 -0.024 0.000 0.239 316 G C 0.190 175.075 174.900 -0.026 0.000 0.982 316 G CA -0.417 44.672 45.100 -0.018 0.000 0.650 316 G HN 0.178 nan 8.290 nan 0.000 0.527 317 N N -0.005 118.676 118.700 -0.031 0.000 2.508 317 N HA 0.481 5.207 4.740 -0.024 0.000 0.285 317 N C 0.566 176.045 175.510 -0.051 0.000 1.144 317 N CA -0.324 52.704 53.050 -0.036 0.000 0.978 317 N CB 1.788 40.255 38.487 -0.033 0.000 1.180 317 N HN 0.062 nan 8.380 nan 0.000 0.484 318 V N 2.014 121.897 119.914 -0.052 0.000 2.655 318 V HA -0.031 4.074 4.120 -0.024 0.000 0.300 318 V C 0.829 176.873 176.094 -0.083 0.000 1.044 318 V CA -0.133 62.127 62.300 -0.067 0.000 1.095 318 V CB 0.476 32.263 31.823 -0.059 0.000 0.952 318 V HN 0.446 nan 8.190 nan 0.000 0.485 319 Q N 3.568 123.301 119.800 -0.113 0.000 2.332 319 Q HA 0.147 4.473 4.340 -0.024 0.000 0.263 319 Q C 0.409 176.337 176.000 -0.120 0.000 0.979 319 Q CA -0.051 55.672 55.803 -0.133 0.000 0.885 319 Q CB 0.987 29.604 28.738 -0.202 0.000 1.218 319 Q HN 0.938 nan 8.270 nan 0.000 0.405 320 E N 1.965 122.104 120.200 -0.102 0.000 2.398 320 E HA 0.150 4.486 4.350 -0.024 0.000 0.263 320 E C -0.411 176.130 176.600 -0.099 0.000 1.046 320 E CA -0.439 55.910 56.400 -0.085 0.000 0.908 320 E CB 0.640 30.299 29.700 -0.068 0.000 0.963 320 E HN 0.295 nan 8.360 nan 0.000 0.431 321 I N 3.108 123.629 120.570 -0.082 0.000 2.365 321 I HA 0.182 4.338 4.170 -0.024 0.000 0.291 321 I C 0.004 176.083 176.117 -0.062 0.000 1.004 321 I CA -0.790 60.462 61.300 -0.079 0.000 1.311 321 I CB 0.551 38.513 38.000 -0.062 0.000 1.401 321 I HN 0.558 nan 8.210 nan 0.000 0.491 322 I N 5.888 126.420 120.570 -0.062 0.000 2.359 322 I HA 0.196 4.351 4.170 -0.024 0.000 0.294 322 I C 0.725 176.823 176.117 -0.031 0.000 0.987 322 I CA -0.359 60.914 61.300 -0.045 0.000 1.225 322 I CB 0.715 38.687 38.000 -0.048 0.000 1.366 322 I HN 0.420 nan 8.210 nan 0.000 0.466 323 E N 5.341 125.527 120.200 -0.023 0.000 2.316 323 E HA 0.158 4.494 4.350 -0.024 0.000 0.275 323 E C 0.019 176.613 176.600 -0.009 0.000 1.029 323 E CA -0.571 55.821 56.400 -0.013 0.000 0.871 323 E CB 0.878 30.572 29.700 -0.010 0.000 1.022 323 E HN 0.357 nan 8.360 nan 0.000 0.418 324 R N 1.649 122.147 120.500 -0.002 0.000 2.489 324 R HA -0.008 4.318 4.340 -0.024 0.000 0.287 324 R C 0.968 177.266 176.300 -0.002 0.000 1.053 324 R CA 0.503 56.601 56.100 -0.002 0.000 1.036 324 R CB 0.426 30.730 30.300 0.007 0.000 0.966 324 R HN 0.622 nan 8.270 nan 0.000 0.432 325 T N -0.749 113.800 114.554 -0.009 0.000 3.015 325 T HA 0.081 4.416 4.350 -0.024 0.000 0.250 325 T C 0.316 175.009 174.700 -0.011 0.000 1.057 325 T CA -0.303 61.793 62.100 -0.007 0.000 1.066 325 T CB 0.189 69.052 68.868 -0.009 0.000 0.959 325 T HN 0.459 nan 8.240 nan 0.000 0.488 326 D N 2.792 123.175 120.400 -0.028 0.000 2.362 326 D HA 0.203 4.829 4.640 -0.024 0.000 0.238 326 D C -0.047 176.236 176.300 -0.028 0.000 1.212 326 D CA -0.035 53.933 54.000 -0.054 0.000 0.902 326 D CB 0.222 40.953 40.800 -0.114 0.000 1.180 326 D HN 0.239 nan 8.370 nan 0.000 0.445 327 D N -0.391 119.996 120.400 -0.022 0.000 2.478 327 D HA -0.001 4.624 4.640 -0.024 0.000 0.234 327 D C 0.110 176.505 176.300 0.158 0.000 1.154 327 D CA 0.409 54.458 54.000 0.082 0.000 0.874 327 D CB 0.369 41.271 40.800 0.169 0.000 1.198 327 D HN 0.064 nan 8.370 nan 0.000 0.455 328 S N 0.870 116.665 115.700 0.159 0.000 2.475 328 S HA 0.069 4.524 4.470 -0.024 0.000 0.281 328 S C 1.067 175.714 174.600 0.079 0.000 1.198 328 S CA -0.646 57.622 58.200 0.114 0.000 1.063 328 S CB 1.147 64.368 63.200 0.035 0.000 0.972 328 S HN 0.452 nan 8.310 nan 0.000 0.486 329 E N 3.813 124.024 120.200 0.019 0.000 2.085 329 E HA -0.177 4.159 4.350 -0.024 0.000 0.194 329 E C 1.792 178.064 176.600 -0.547 0.000 0.994 329 E CA 1.427 57.618 56.400 -0.347 0.000 0.801 329 E CB -0.158 29.356 29.700 -0.310 0.000 0.743 329 E HN 0.857 nan 8.360 nan 0.000 0.453 330 L N 0.899 121.707 121.223 -0.690 0.000 1.989 330 L HA -0.238 4.087 4.340 -0.024 0.000 0.211 330 L C 2.321 179.074 176.870 -0.196 0.000 1.071 330 L CA 1.725 56.237 54.840 -0.547 0.000 0.749 330 L CB -0.233 41.649 42.059 -0.296 0.000 0.890 330 L HN 0.151 nan 8.230 nan 0.000 0.431 331 E N -0.252 119.887 120.200 -0.101 0.000 2.077 331 E HA -0.182 4.153 4.350 -0.024 0.000 0.193 331 E C 2.151 178.764 176.600 0.021 0.000 0.989 331 E CA 1.774 58.169 56.400 -0.008 0.000 0.800 331 E CB -0.449 29.268 29.700 0.027 0.000 0.746 331 E HN 0.650 nan 8.360 nan 0.000 0.452 332 V N -0.535 119.380 119.914 0.003 0.000 3.217 332 V HA -0.018 4.087 4.120 -0.024 0.000 0.264 332 V C 1.960 178.119 176.094 0.110 0.000 1.135 332 V CA 1.774 64.128 62.300 0.090 0.000 1.142 332 V CB -0.553 31.330 31.823 0.101 0.000 0.754 332 V HN 0.251 nan 8.190 nan 0.000 0.484 333 T N -0.625 113.916 114.554 -0.022 0.000 3.085 333 T HA 0.257 4.592 4.350 -0.024 0.000 0.241 333 T C 1.573 176.287 174.700 0.023 0.000 0.988 333 T CA 1.021 63.118 62.100 -0.006 0.000 1.117 333 T CB -0.016 68.779 68.868 -0.123 0.000 0.978 333 T HN 0.664 nan 8.240 nan 0.000 0.454 334 I N -0.880 119.695 120.570 0.009 0.000 4.240 334 I HA 0.589 4.744 4.170 -0.024 0.000 0.331 334 I C 1.040 177.192 176.117 0.058 0.000 1.381 334 I CA -0.895 60.428 61.300 0.040 0.000 1.136 334 I CB 0.075 38.107 38.000 0.054 0.000 1.137 334 I HN 0.229 nan 8.210 nan 0.000 0.411 335 G N 0.894 109.724 108.800 0.051 0.000 2.588 335 G HA2 0.423 4.368 3.960 -0.024 0.000 0.278 335 G HA3 0.423 4.368 3.960 -0.024 0.000 0.278 335 G C 1.025 175.975 174.900 0.082 0.000 1.307 335 G CA 0.151 45.288 45.100 0.061 0.000 1.016 335 G HN 0.271 nan 8.290 nan 0.000 0.503 336 A N -0.854 122.012 122.820 0.078 0.000 1.933 336 A HA -0.010 4.295 4.320 -0.024 0.000 0.218 336 A C 1.543 179.188 177.584 0.101 0.000 1.175 336 A CA 1.969 54.057 52.037 0.084 0.000 0.628 336 A CB -0.125 18.916 19.000 0.069 0.000 0.814 336 A HN 0.425 nan 8.150 nan 0.000 0.444 337 D N -0.558 119.902 120.400 0.102 0.000 2.463 337 D HA 0.273 4.899 4.640 -0.024 0.000 0.224 337 D C 0.785 177.176 176.300 0.151 0.000 1.174 337 D CA 0.443 54.513 54.000 0.117 0.000 0.829 337 D CB 0.007 40.864 40.800 0.094 0.000 0.993 337 D HN 0.360 nan 8.370 nan 0.000 0.497 338 G N 0.287 109.182 108.800 0.158 0.000 2.616 338 G HA2 0.423 4.368 3.960 -0.024 0.000 0.268 338 G HA3 0.423 4.368 3.960 -0.024 0.000 0.268 338 G C -0.912 174.153 174.900 0.275 0.000 1.213 338 G CA -0.264 44.951 45.100 0.192 0.000 0.926 338 G HN 0.104 nan 8.290 nan 0.000 0.523 339 F N 0.354 120.372 119.950 0.113 0.000 2.635 339 F HA 0.574 5.086 4.527 -0.024 0.000 0.314 339 F C -0.301 175.585 175.800 0.144 0.000 1.119 339 F CA -0.738 57.285 58.000 0.038 0.000 1.000 339 F CB 1.952 40.894 39.000 -0.096 0.000 1.278 339 F HN 0.786 nan 8.300 nan 0.000 0.446 340 S N 4.490 119.724 115.700 -0.776 0.000 2.588 340 S HA 0.873 5.329 4.470 -0.024 0.000 0.275 340 S C -1.314 172.801 174.600 -0.808 0.000 1.130 340 S CA -0.730 57.109 58.200 -0.602 0.000 0.855 340 S CB 1.984 65.059 63.200 -0.208 0.000 1.116 340 S HN 0.966 nan 8.310 nan 0.000 0.472 341 F N -1.077 118.631 119.950 -0.403 0.000 2.577 341 F HA 0.808 5.321 4.527 -0.023 0.000 0.318 341 F C 0.774 176.537 175.800 -0.062 0.000 1.065 341 F CA -0.928 56.921 58.000 -0.251 0.000 0.929 341 F CB 1.217 40.181 39.000 -0.059 0.000 1.237 341 F HN 0.495 nan 8.300 nan 0.000 0.468 342 T N -0.130 114.529 114.554 0.174 0.000 2.953 342 T HA 0.209 4.544 4.350 -0.024 0.000 0.247 342 T C 0.492 175.363 174.700 0.285 0.000 1.029 342 T CA 0.614 62.804 62.100 0.150 0.000 1.144 342 T CB -0.113 68.790 68.868 0.058 0.000 0.870 342 T HN 0.462 nan 8.240 nan 0.000 0.446 343 R N 1.151 121.815 120.500 0.273 0.000 2.393 343 R HA 0.668 4.993 4.340 -0.024 0.000 0.315 343 R C -0.663 175.659 176.300 0.037 0.000 0.952 343 R CA -0.555 55.653 56.100 0.179 0.000 0.842 343 R CB 1.460 31.800 30.300 0.066 0.000 1.163 343 R HN 0.260 nan 8.270 nan 0.000 0.450 344 A N 1.728 124.438 122.820 -0.184 0.000 2.566 344 A HA 0.336 4.642 4.320 -0.024 0.000 0.245 344 A C 1.381 178.781 177.584 -0.306 0.000 1.056 344 A CA 1.144 52.787 52.037 -0.656 0.000 0.757 344 A CB -0.459 18.254 19.000 -0.479 0.000 0.979 344 A HN 1.026 nan 8.150 nan 0.000 0.508 345 G N 1.613 110.239 108.800 -0.289 0.000 2.179 345 G HA2 -0.218 3.727 3.960 -0.024 0.000 0.260 345 G HA3 -0.218 3.727 3.960 -0.024 0.000 0.260 345 G C -0.006 174.866 174.900 -0.047 0.000 0.977 345 G CA 0.577 45.601 45.100 -0.127 0.000 0.641 345 G HN 1.082 nan 8.290 nan 0.000 0.533 346 D N -0.194 120.193 120.400 -0.022 0.000 2.303 346 D HA 0.551 5.176 4.640 -0.024 0.000 0.236 346 D C 1.142 177.479 176.300 0.061 0.000 1.068 346 D CA -0.635 53.374 54.000 0.016 0.000 0.830 346 D CB 1.445 42.252 40.800 0.011 0.000 1.109 346 D HN 0.054 nan 8.370 nan 0.000 0.496 347 E N 2.307 122.549 120.200 0.071 0.000 2.150 347 E HA -0.119 4.216 4.350 -0.024 0.000 0.193 347 E C -0.192 176.441 176.600 0.054 0.000 0.985 347 E CA 0.566 57.036 56.400 0.116 0.000 0.814 347 E CB 0.011 29.771 29.700 0.100 0.000 0.752 347 E HN 0.502 nan 8.360 nan 0.000 0.466 348 D N -1.036 119.372 120.400 0.014 0.000 2.417 348 D HA 0.253 4.878 4.640 -0.024 0.000 0.250 348 D C 0.709 176.967 176.300 -0.069 0.000 1.166 348 D CA 1.332 55.317 54.000 -0.025 0.000 0.881 348 D CB 0.378 41.170 40.800 -0.014 0.000 1.164 348 D HN 0.304 nan 8.370 nan 0.000 0.467 349 G N 2.386 111.092 108.800 -0.158 0.000 2.143 349 G HA2 -0.227 3.718 3.960 -0.024 0.000 0.249 349 G HA3 -0.227 3.718 3.960 -0.024 0.000 0.249 349 G C 0.297 174.882 174.900 -0.525 0.000 0.981 349 G CA 0.329 45.265 45.100 -0.274 0.000 0.665 349 G HN 0.573 nan 8.290 nan 0.000 0.528 350 S N -0.759 114.656 115.700 -0.474 0.000 2.608 350 S HA 0.796 5.252 4.470 -0.024 0.000 0.291 350 S C -0.819 173.364 174.600 -0.695 0.000 1.146 350 S CA -0.421 57.453 58.200 -0.544 0.000 1.043 350 S CB 1.120 64.217 63.200 -0.171 0.000 1.037 350 S HN 0.324 nan 8.310 nan 0.000 0.520 351 Y N 1.152 121.277 120.300 -0.292 0.000 2.361 351 Y HA 0.393 4.929 4.550 -0.023 0.000 0.337 351 Y C 0.239 176.021 175.900 -0.197 0.000 0.965 351 Y CA -0.728 57.296 58.100 -0.127 0.000 1.091 351 Y CB 1.164 39.551 38.460 -0.121 0.000 1.182 351 Y HN 0.607 nan 8.280 nan 0.000 0.450 352 H N 1.846 121.040 119.070 0.207 0.000 2.638 352 H HA 0.361 4.902 4.556 -0.024 0.000 0.317 352 H C 0.764 176.199 175.328 0.178 0.000 1.006 352 H CA -0.266 55.927 56.048 0.241 0.000 1.222 352 H CB 1.707 31.601 29.762 0.219 0.000 1.419 352 H HN 1.006 nan 8.280 nan 0.000 0.489 353 G N 3.658 112.611 108.800 0.254 0.000 2.179 353 G HA2 -0.255 3.690 3.960 -0.024 0.000 0.257 353 G HA3 -0.255 3.690 3.960 -0.024 0.000 0.257 353 G C 0.022 175.007 174.900 0.142 0.000 1.010 353 G CA 0.768 45.975 45.100 0.178 0.000 0.736 353 G HN 0.732 nan 8.290 nan 0.000 0.513 354 Q N -2.033 117.851 119.800 0.139 0.000 2.648 354 Q HA 0.802 5.128 4.340 -0.024 0.000 0.300 354 Q C -0.174 175.854 176.000 0.047 0.000 0.954 354 Q CA -0.656 55.208 55.803 0.101 0.000 0.757 354 Q CB 0.903 29.709 28.738 0.113 0.000 1.482 354 Q HN 1.191 nan 8.270 nan 0.000 0.437 355 A N 1.062 123.887 122.820 0.008 0.000 2.259 355 A HA 0.627 4.932 4.320 -0.024 0.000 0.278 355 A C 0.261 177.642 177.584 -0.338 0.000 1.107 355 A CA 0.040 52.024 52.037 -0.088 0.000 0.828 355 A CB 0.390 19.396 19.000 0.010 0.000 1.111 355 A HN 0.796 nan 8.150 nan 0.000 0.498 356 S N -0.058 115.299 115.700 -0.571 0.000 2.617 356 S HA 0.361 4.817 4.470 -0.024 0.000 0.259 356 S C 0.041 174.399 174.600 -0.403 0.000 1.301 356 S CA 0.037 57.599 58.200 -1.063 0.000 0.984 356 S CB 0.288 63.005 63.200 -0.805 0.000 0.954 356 S HN 0.712 nan 8.310 nan 0.000 0.572 357 K N -0.198 120.018 120.400 -0.306 0.000 3.160 357 K HA -0.196 4.110 4.320 -0.024 0.000 0.280 357 K C 0.872 177.259 176.600 -0.354 0.000 1.154 357 K CA 0.732 56.934 56.287 -0.143 0.000 0.822 357 K CB -2.425 30.072 32.500 -0.006 0.000 1.239 357 K HN 1.793 nan 8.250 nan 0.000 0.489 358 G N -0.610 108.010 108.800 -0.301 0.000 2.141 358 G HA2 -0.284 3.661 3.960 -0.024 0.000 0.242 358 G HA3 -0.284 3.661 3.960 -0.024 0.000 0.242 358 G C -0.126 174.487 174.900 -0.479 0.000 0.982 358 G CA 0.235 45.111 45.100 -0.374 0.000 0.662 358 G HN 0.206 nan 8.290 nan 0.000 0.527 359 F N 0.176 120.105 119.950 -0.035 0.000 2.507 359 F HA 0.799 5.313 4.527 -0.021 0.000 0.327 359 F C 0.619 176.410 175.800 -0.015 0.000 1.068 359 F CA -0.899 57.088 58.000 -0.022 0.000 0.965 359 F CB 1.785 40.766 39.000 -0.031 0.000 1.192 359 F HN -0.077 nan 8.300 nan 0.000 0.476 360 K N 1.034 121.572 120.400 0.231 0.000 2.400 360 K HA 0.577 4.883 4.320 -0.024 0.000 0.246 360 K C -1.113 175.554 176.600 0.110 0.000 0.995 360 K CA -0.999 55.369 56.287 0.135 0.000 0.840 360 K CB 2.141 34.705 32.500 0.106 0.000 1.293 360 K HN 0.463 nan 8.250 nan 0.000 0.445 361 L N 2.125 123.398 121.223 0.084 0.000 2.578 361 L HA 0.009 4.335 4.340 -0.024 0.000 0.279 361 L C 1.159 178.064 176.870 0.058 0.000 1.227 361 L CA -0.031 54.849 54.840 0.067 0.000 0.900 361 L CB -0.104 41.995 42.059 0.066 0.000 1.144 361 L HN 0.774 nan 8.230 nan 0.000 0.496 362 G N 0.000 108.825 108.800 0.042 0.000 5.446 362 G HA2 0.000 3.945 3.960 -0.024 0.000 0.244 362 G HA3 0.000 3.945 3.960 -0.024 0.000 0.244 362 G CA 0.000 45.121 45.100 0.035 0.000 0.502 362 G HN 0.000 nan 8.290 nan 0.000 0.925