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 3ojt_1_D 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 0.000 176.587 176.600 -0.022 0.000 1.382 4 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 4 E CB 0.000 29.691 29.700 -0.016 0.000 0.812 5 I N 4.449 125.010 120.570 -0.015 0.000 2.337 5 I HA 0.316 4.483 4.170 -0.006 0.000 0.291 5 I C -1.905 174.205 176.117 -0.011 0.000 1.046 5 I CA -2.108 59.175 61.300 -0.029 0.000 1.324 5 I CB 0.432 38.411 38.000 -0.036 0.000 1.409 5 I HN 0.048 nan 8.210 nan 0.000 0.494 6 P HA 0.060 nan 4.420 nan 0.000 0.274 6 P C -0.828 176.440 177.300 -0.052 0.000 1.237 6 P CA -0.621 62.455 63.100 -0.041 0.000 0.793 6 P CB 0.864 32.528 31.700 -0.060 0.000 0.977 7 K N 2.751 123.129 120.400 -0.037 0.000 2.316 7 K HA 0.284 4.601 4.320 -0.006 0.000 0.289 7 K C -2.145 174.395 176.600 -0.099 0.000 1.070 7 K CA -1.661 54.604 56.287 -0.038 0.000 0.928 7 K CB -0.239 32.265 32.500 0.007 0.000 1.039 7 K HN 0.285 nan 8.250 nan 0.000 0.480 8 P HA -0.042 nan 4.420 nan 0.000 0.269 8 P C 0.683 177.923 177.300 -0.101 0.000 1.215 8 P CA -0.491 62.458 63.100 -0.252 0.000 0.780 8 P CB 0.866 32.207 31.700 -0.599 0.000 0.898 9 V N 1.082 120.950 119.914 -0.077 0.000 2.358 9 V HA -0.161 3.956 4.120 -0.006 0.000 0.246 9 V C 1.262 177.354 176.094 -0.003 0.000 1.047 9 V CA 1.807 64.089 62.300 -0.030 0.000 1.035 9 V CB -1.247 30.558 31.823 -0.030 0.000 0.658 9 V HN 0.696 nan 8.190 nan 0.000 0.452 10 A N 2.204 125.019 122.820 -0.009 0.000 2.531 10 A HA 0.291 4.607 4.320 -0.006 0.000 0.236 10 A C -1.923 175.746 177.584 0.143 0.000 1.062 10 A CA -0.616 51.451 52.037 0.050 0.000 0.760 10 A CB -0.561 18.468 19.000 0.048 0.000 0.995 10 A HN 0.345 nan 8.150 nan 0.000 0.501 11 P HA 0.326 nan 4.420 nan 0.000 0.275 11 P C -0.157 177.146 177.300 0.005 0.000 1.227 11 P CA 0.056 63.190 63.100 0.058 0.000 0.781 11 P CB 0.852 32.552 31.700 -0.001 0.000 0.906 12 A N 5.840 128.563 122.820 -0.163 0.000 2.498 12 A HA 0.351 4.667 4.320 -0.006 0.000 0.239 12 A C -1.839 175.518 177.584 -0.378 0.000 1.068 12 A CA -1.021 50.662 52.037 -0.590 0.000 0.766 12 A CB -1.260 17.410 19.000 -0.551 0.000 1.003 12 A HN 0.451 nan 8.150 nan 0.000 0.497 13 P HA 0.054 nan 4.420 nan 0.000 0.269 13 P C -0.768 176.399 177.300 -0.221 0.000 1.209 13 P CA -0.163 62.781 63.100 -0.261 0.000 0.776 13 P CB 0.529 32.054 31.700 -0.292 0.000 0.876 14 D N 2.621 122.933 120.400 -0.146 0.000 2.374 14 D HA 0.169 4.805 4.640 -0.006 0.000 0.240 14 D C -0.118 176.119 176.300 -0.106 0.000 1.229 14 D CA -0.170 53.750 54.000 -0.133 0.000 0.895 14 D CB -0.541 40.202 40.800 -0.095 0.000 1.046 14 D HN 0.194 nan 8.370 nan 0.000 0.498 15 I N 4.731 125.203 120.570 -0.163 0.000 2.395 15 I HA 0.050 4.217 4.170 -0.006 0.000 0.289 15 I C 1.591 177.618 176.117 -0.149 0.000 1.023 15 I CA -0.578 60.643 61.300 -0.131 0.000 1.350 15 I CB 1.561 39.414 38.000 -0.245 0.000 1.409 15 I HN 0.307 nan 8.210 nan 0.000 0.507 16 L N 5.934 127.118 121.223 -0.065 0.000 2.102 16 L HA 0.168 4.505 4.340 -0.006 0.000 0.202 16 L C 0.678 177.524 176.870 -0.041 0.000 1.076 16 L CA 0.711 55.524 54.840 -0.045 0.000 0.761 16 L CB -0.144 41.909 42.059 -0.010 0.000 0.921 16 L HN 0.695 nan 8.230 nan 0.000 0.444 17 R N -1.337 119.166 120.500 0.004 0.000 2.825 17 R HA 0.263 4.599 4.340 -0.006 0.000 0.274 17 R C -0.846 175.526 176.300 0.120 0.000 1.026 17 R CA -0.856 55.267 56.100 0.038 0.000 0.867 17 R CB 0.170 30.459 30.300 -0.018 0.000 1.268 17 R HN 0.052 nan 8.270 nan 0.000 0.491 18 C N 0.240 119.564 119.300 0.039 0.000 2.634 18 C HA 0.680 5.137 4.460 -0.006 0.000 0.417 18 C C 1.290 176.111 174.990 -0.282 0.000 1.334 18 C CA 0.366 59.176 59.018 -0.347 0.000 1.829 18 C CB 0.133 27.324 27.740 -0.915 0.000 2.665 18 C HN 0.943 nan 8.230 nan 0.000 0.614 19 A N 2.693 125.385 122.820 -0.213 0.000 1.964 19 A HA 0.598 4.914 4.320 -0.006 0.000 0.198 19 A C 0.262 177.930 177.584 0.139 0.000 1.599 19 A CA 0.649 52.691 52.037 0.009 0.000 0.968 19 A CB 0.068 19.216 19.000 0.246 0.000 1.029 19 A HN 1.658 nan 8.150 nan 0.000 0.508 20 Y N -3.191 117.148 120.300 0.064 0.000 2.677 20 Y HA 0.738 5.284 4.550 -0.006 0.000 0.334 20 Y C -0.851 175.117 175.900 0.113 0.000 1.196 20 Y CA -1.192 56.972 58.100 0.106 0.000 1.059 20 Y CB 0.619 39.182 38.460 0.172 0.000 1.315 20 Y HN 0.432 nan 8.280 nan 0.000 0.455 21 A N 1.502 124.459 122.820 0.228 0.000 2.365 21 A HA 0.618 4.934 4.320 -0.006 0.000 0.318 21 A C -1.383 176.263 177.584 0.104 0.000 1.091 21 A CA -0.772 51.245 52.037 -0.032 0.000 0.763 21 A CB 1.645 20.597 19.000 -0.079 0.000 1.248 21 A HN 0.785 nan 8.150 nan 0.000 0.442 22 E N 2.564 122.753 120.200 -0.019 0.000 2.092 22 E HA 0.540 4.887 4.350 -0.006 0.000 0.271 22 E C -1.482 175.033 176.600 -0.142 0.000 0.919 22 E CA -0.304 56.068 56.400 -0.047 0.000 0.760 22 E CB 0.651 30.351 29.700 -0.000 0.000 1.106 22 E HN 0.631 nan 8.360 nan 0.000 0.408 23 L N 4.573 125.692 121.223 -0.174 0.000 2.307 23 L HA 0.431 4.767 4.340 -0.006 0.000 0.284 23 L C -0.375 176.427 176.870 -0.112 0.000 1.023 23 L CA -1.169 53.537 54.840 -0.224 0.000 0.810 23 L CB 1.799 43.655 42.059 -0.337 0.000 1.231 23 L HN 0.344 nan 8.230 nan 0.000 0.423 24 V N 3.948 123.838 119.914 -0.040 0.000 2.498 24 V HA 0.360 4.477 4.120 -0.006 0.000 0.279 24 V C 0.190 176.360 176.094 0.126 0.000 1.048 24 V CA -0.470 61.842 62.300 0.020 0.000 0.967 24 V CB 1.576 33.408 31.823 0.015 0.000 0.988 24 V HN 0.562 nan 8.190 nan 0.000 0.473 25 V N 1.642 121.601 119.914 0.076 0.000 2.962 25 V HA 0.654 4.771 4.120 -0.006 0.000 0.313 25 V C 0.595 176.707 176.094 0.031 0.000 1.099 25 V CA 0.166 62.517 62.300 0.084 0.000 0.971 25 V CB 1.727 33.608 31.823 0.097 0.000 1.028 25 V HN 0.839 nan 8.190 nan 0.000 0.430 26 T N -2.206 112.354 114.554 0.011 0.000 3.031 26 T HA 0.173 4.519 4.350 -0.006 0.000 0.254 26 T C 0.391 175.091 174.700 -0.000 0.000 1.060 26 T CA 1.123 63.221 62.100 -0.004 0.000 1.135 26 T CB -0.016 68.838 68.868 -0.023 0.000 0.896 26 T HN 0.833 nan 8.240 nan 0.000 0.472 27 D N 0.302 120.705 120.400 0.006 0.000 2.473 27 D HA 0.272 4.909 4.640 -0.006 0.000 0.253 27 D C 0.466 176.781 176.300 0.026 0.000 1.233 27 D CA -0.604 53.402 54.000 0.010 0.000 0.908 27 D CB 1.854 42.655 40.800 0.001 0.000 1.170 27 D HN 0.019 nan 8.370 nan 0.000 0.558 28 L N 4.405 125.642 121.223 0.025 0.000 2.093 28 L HA 0.071 4.408 4.340 -0.006 0.000 0.208 28 L C 2.182 179.078 176.870 0.044 0.000 1.085 28 L CA 2.019 56.879 54.840 0.033 0.000 0.755 28 L CB -0.366 41.705 42.059 0.019 0.000 0.904 28 L HN 0.546 nan 8.230 nan 0.000 0.435 29 A N -0.758 122.081 122.820 0.032 0.000 1.873 29 A HA -0.211 4.106 4.320 -0.006 0.000 0.215 29 A C 2.325 179.937 177.584 0.047 0.000 1.186 29 A CA 1.768 53.825 52.037 0.033 0.000 0.616 29 A CB -0.437 18.574 19.000 0.019 0.000 0.823 29 A HN 0.420 nan 8.150 nan 0.000 0.442 30 K N 0.025 120.451 120.400 0.042 0.000 2.057 30 K HA -0.084 4.233 4.320 -0.006 0.000 0.207 30 K C 2.331 178.987 176.600 0.092 0.000 1.049 30 K CA 1.514 57.830 56.287 0.048 0.000 0.931 30 K CB -0.213 32.298 32.500 0.018 0.000 0.714 30 K HN 0.444 nan 8.250 nan 0.000 0.440 31 S N 0.882 116.653 115.700 0.119 0.000 2.382 31 S HA -0.139 4.328 4.470 -0.006 0.000 0.228 31 S C 1.882 176.674 174.600 0.320 0.000 1.027 31 S CA 0.968 59.315 58.200 0.245 0.000 0.991 31 S CB -0.161 63.186 63.200 0.246 0.000 0.823 31 S HN 0.300 nan 8.310 nan 0.000 0.469 32 R N 1.820 122.431 120.500 0.186 0.000 2.081 32 R HA -0.102 4.235 4.340 -0.006 0.000 0.235 32 R C 2.305 178.677 176.300 0.120 0.000 1.131 32 R CA 1.405 57.593 56.100 0.147 0.000 0.960 32 R CB -0.446 29.898 30.300 0.073 0.000 0.856 32 R HN 0.447 nan 8.270 nan 0.000 0.436 33 N N -0.135 118.623 118.700 0.096 0.000 2.149 33 N HA -0.227 4.510 4.740 -0.006 0.000 0.188 33 N C 1.748 177.288 175.510 0.051 0.000 1.019 33 N CA 1.395 54.479 53.050 0.057 0.000 0.857 33 N CB -0.141 38.378 38.487 0.052 0.000 0.997 33 N HN 0.177 nan 8.380 nan 0.000 0.426 34 F N 0.738 120.646 119.950 -0.071 0.000 2.084 34 F HA -0.126 4.398 4.527 -0.006 0.000 0.296 34 F C 1.763 177.417 175.800 -0.244 0.000 1.111 34 F CA 1.414 59.294 58.000 -0.200 0.000 1.224 34 F CB -0.613 38.194 39.000 -0.322 0.000 0.991 34 F HN 0.019 nan 8.300 nan 0.000 0.471 35 Y N -0.913 119.388 120.300 0.002 0.000 2.337 35 Y HA -0.054 4.492 4.550 -0.006 0.000 0.293 35 Y C 2.232 178.007 175.900 -0.207 0.000 1.123 35 Y CA 1.296 59.316 58.100 -0.134 0.000 1.201 35 Y CB -0.553 37.909 38.460 0.004 0.000 1.011 35 Y HN -0.092 nan 8.280 nan 0.000 0.545 36 V N -0.768 119.144 119.914 -0.004 0.000 2.403 36 V HA -0.125 3.992 4.120 -0.006 0.000 0.239 36 V C 1.575 177.594 176.094 -0.125 0.000 1.041 36 V CA 1.593 63.847 62.300 -0.076 0.000 1.051 36 V CB -0.338 31.466 31.823 -0.032 0.000 0.704 36 V HN 0.213 nan 8.190 nan 0.000 0.472 37 D N 0.268 120.609 120.400 -0.099 0.000 2.162 37 D HA -0.062 4.575 4.640 -0.006 0.000 0.203 37 D C 2.114 178.323 176.300 -0.152 0.000 0.967 37 D CA 1.127 55.066 54.000 -0.103 0.000 0.840 37 D CB 0.065 40.830 40.800 -0.059 0.000 0.972 37 D HN 0.294 nan 8.370 nan 0.000 0.482 38 V N 0.970 120.751 119.914 -0.223 0.000 2.300 38 V HA -0.088 4.029 4.120 -0.006 0.000 0.241 38 V C 2.495 178.377 176.094 -0.353 0.000 1.034 38 V CA 0.963 63.085 62.300 -0.297 0.000 1.021 38 V CB -0.319 31.264 31.823 -0.401 0.000 0.662 38 V HN 0.117 nan 8.190 nan 0.000 0.458 39 L N 0.228 121.171 121.223 -0.466 0.000 2.446 39 L HA 0.291 4.627 4.340 -0.006 0.000 0.219 39 L C 1.742 178.417 176.870 -0.324 0.000 1.116 39 L CA 0.933 55.522 54.840 -0.418 0.000 0.844 39 L CB -0.429 41.323 42.059 -0.512 0.000 0.970 39 L HN 0.634 nan 8.230 nan 0.000 0.457 40 G N 0.820 109.443 108.800 -0.295 0.000 2.147 40 G HA2 -0.269 3.688 3.960 -0.006 0.000 0.244 40 G HA3 -0.269 3.688 3.960 -0.006 0.000 0.244 40 G C 0.233 174.872 174.900 -0.436 0.000 1.005 40 G CA -0.154 44.756 45.100 -0.317 0.000 0.713 40 G HN 0.200 nan 8.290 nan 0.000 0.515 41 L N 0.816 121.835 121.223 -0.341 0.000 2.473 41 L HA 0.331 4.668 4.340 -0.006 0.000 0.268 41 L C 1.017 177.648 176.870 -0.398 0.000 1.215 41 L CA -0.558 54.088 54.840 -0.323 0.000 0.823 41 L CB 0.356 42.301 42.059 -0.189 0.000 1.099 41 L HN 0.204 nan 8.230 nan 0.000 0.483 42 H N 0.997 120.068 119.070 0.002 0.000 2.489 42 H HA 0.243 4.796 4.556 -0.006 0.000 0.322 42 H C -0.611 174.723 175.328 0.011 0.000 1.091 42 H CA -0.682 55.378 56.048 0.019 0.000 1.291 42 H CB 1.605 31.394 29.762 0.045 0.000 1.436 42 H HN 0.193 nan 8.280 nan 0.000 0.480 43 V N 3.258 123.230 119.914 0.097 0.000 2.455 43 V HA -0.039 4.078 4.120 -0.006 0.000 0.273 43 V C 1.045 177.173 176.094 0.057 0.000 1.045 43 V CA 0.219 62.557 62.300 0.064 0.000 0.976 43 V CB 1.187 33.031 31.823 0.036 0.000 0.993 43 V HN 0.840 nan 8.190 nan 0.000 0.475 44 S N 3.255 118.975 115.700 0.032 0.000 2.456 44 S HA 0.161 4.628 4.470 -0.006 0.000 0.224 44 S C -0.125 174.519 174.600 0.073 0.000 1.035 44 S CA 0.528 58.688 58.200 -0.067 0.000 0.940 44 S CB 0.096 63.063 63.200 -0.388 0.000 0.799 44 S HN 0.737 nan 8.310 nan 0.000 0.508 45 Y N 1.123 121.424 120.300 0.001 0.000 2.521 45 Y HA 0.405 4.951 4.550 -0.006 0.000 0.328 45 Y C -1.747 174.232 175.900 0.132 0.000 1.151 45 Y CA -0.974 57.145 58.100 0.032 0.000 1.054 45 Y CB 0.897 39.305 38.460 -0.087 0.000 1.338 45 Y HN 0.180 nan 8.280 nan 0.000 0.453 46 E N 3.357 123.308 120.200 -0.415 0.000 2.413 46 E HA 0.646 4.992 4.350 -0.006 0.000 0.277 46 E C -1.992 174.390 176.600 -0.363 0.000 0.958 46 E CA -0.903 55.385 56.400 -0.186 0.000 0.779 46 E CB 3.187 32.849 29.700 -0.063 0.000 1.278 46 E HN 0.495 nan 8.360 nan 0.000 0.456 47 D N -0.395 119.951 120.400 -0.090 0.000 2.921 47 D HA 0.025 4.661 4.640 -0.006 0.000 0.329 47 D C 0.557 176.861 176.300 0.007 0.000 1.293 47 D CA -0.281 53.688 54.000 -0.052 0.000 0.964 47 D CB -0.132 40.684 40.800 0.026 0.000 1.435 47 D HN 0.588 nan 8.370 nan 0.000 0.548 48 E N -0.561 119.650 120.200 0.018 0.000 2.338 48 E HA -0.107 4.240 4.350 -0.006 0.000 0.197 48 E C 0.380 176.997 176.600 0.028 0.000 1.007 48 E CA 0.835 57.246 56.400 0.018 0.000 0.849 48 E CB -0.295 29.414 29.700 0.016 0.000 0.774 48 E HN 0.279 nan 8.360 nan 0.000 0.506 49 N N -0.096 118.633 118.700 0.049 0.000 2.407 49 N HA 0.101 4.838 4.740 -0.006 0.000 0.182 49 N C -0.063 175.467 175.510 0.033 0.000 1.079 49 N CA 0.347 53.423 53.050 0.043 0.000 0.882 49 N CB 0.827 39.348 38.487 0.057 0.000 1.106 49 N HN 0.182 nan 8.380 nan 0.000 0.461 50 Q N -0.035 119.802 119.800 0.062 0.000 2.418 50 Q HA 0.556 4.892 4.340 -0.006 0.000 0.282 50 Q C -1.310 174.718 176.000 0.046 0.000 1.044 50 Q CA -0.467 55.339 55.803 0.005 0.000 0.813 50 Q CB 3.054 31.795 28.738 0.006 0.000 1.428 50 Q HN -0.011 nan 8.270 nan 0.000 0.402 51 I N 1.507 122.033 120.570 -0.073 0.000 2.499 51 I HA 0.389 4.555 4.170 -0.006 0.000 0.288 51 I C -1.443 174.610 176.117 -0.107 0.000 1.048 51 I CA -0.699 60.605 61.300 0.006 0.000 1.062 51 I CB 1.418 39.408 38.000 -0.016 0.000 1.238 51 I HN 0.529 nan 8.210 nan 0.000 0.426 52 Y N 6.379 126.668 120.300 -0.018 0.000 2.335 52 Y HA 0.670 5.217 4.550 -0.006 0.000 0.338 52 Y C -0.340 175.533 175.900 -0.045 0.000 0.977 52 Y CA -0.720 57.335 58.100 -0.075 0.000 1.114 52 Y CB 1.558 40.005 38.460 -0.021 0.000 1.182 52 Y HN 0.266 nan 8.280 nan 0.000 0.463 53 L N 4.800 126.069 121.223 0.077 0.000 2.370 53 L HA 0.728 5.065 4.340 -0.006 0.000 0.266 53 L C -0.656 176.284 176.870 0.117 0.000 1.002 53 L CA -1.097 53.780 54.840 0.061 0.000 0.818 53 L CB 2.595 44.645 42.059 -0.015 0.000 1.325 53 L HN 0.657 nan 8.230 nan 0.000 0.418 54 R N 0.137 120.709 120.500 0.119 0.000 2.837 54 R HA 0.740 5.076 4.340 -0.006 0.000 0.271 54 R C -0.728 175.691 176.300 0.199 0.000 0.993 54 R CA -0.713 55.476 56.100 0.148 0.000 0.931 54 R CB 1.826 32.175 30.300 0.082 0.000 1.206 54 R HN 0.624 nan 8.270 nan 0.000 0.474 55 S N 0.613 116.445 115.700 0.220 0.000 2.655 55 S HA 0.151 4.618 4.470 -0.006 0.000 0.265 55 S C 0.625 175.401 174.600 0.293 0.000 1.240 55 S CA -0.745 57.611 58.200 0.261 0.000 0.986 55 S CB 0.395 63.768 63.200 0.288 0.000 0.985 55 S HN 0.592 nan 8.310 nan 0.000 0.562 56 F N 1.225 121.258 119.950 0.137 0.000 2.171 56 F HA 0.007 4.531 4.527 -0.006 0.000 0.300 56 F C 2.101 177.928 175.800 0.046 0.000 1.090 56 F CA 1.658 59.690 58.000 0.053 0.000 1.293 56 F CB -0.320 38.745 39.000 0.108 0.000 1.013 56 F HN 0.746 nan 8.300 nan 0.000 0.486 57 E N -0.500 119.787 120.200 0.145 0.000 2.463 57 E HA -0.007 4.340 4.350 -0.006 0.000 0.193 57 E C 0.157 176.782 176.600 0.042 0.000 1.041 57 E CA -0.154 56.283 56.400 0.063 0.000 0.879 57 E CB 0.136 29.924 29.700 0.147 0.000 0.997 57 E HN 0.182 nan 8.360 nan 0.000 0.478 58 E N 0.446 120.670 120.200 0.040 0.000 2.331 58 E HA 0.041 4.387 4.350 -0.006 0.000 0.272 58 E C 0.034 176.642 176.600 0.012 0.000 1.036 58 E CA -0.191 56.210 56.400 0.002 0.000 0.864 58 E CB 0.442 30.133 29.700 -0.014 0.000 1.035 58 E HN 0.124 nan 8.360 nan 0.000 0.408 59 F N 3.868 123.745 119.950 -0.122 0.000 2.752 59 F HA 0.334 4.858 4.527 -0.006 0.000 0.310 59 F C 0.619 176.312 175.800 -0.178 0.000 1.097 59 F CA -0.657 57.242 58.000 -0.168 0.000 1.238 59 F CB -0.509 38.341 39.000 -0.250 0.000 1.061 59 F HN 0.369 nan 8.300 nan 0.000 0.591 60 I N -0.371 119.685 120.570 -0.857 0.000 3.138 60 I HA 0.103 4.270 4.170 -0.006 0.000 0.288 60 I C 2.044 178.037 176.117 -0.205 0.000 1.148 60 I CA -0.342 60.662 61.300 -0.494 0.000 1.315 60 I CB 0.326 38.033 38.000 -0.487 0.000 1.426 60 I HN 0.160 nan 8.210 nan 0.000 0.615 61 H N 2.465 121.387 119.070 -0.247 0.000 2.387 61 H HA -0.103 4.450 4.556 -0.006 0.000 0.299 61 H C -0.188 175.109 175.328 -0.053 0.000 1.090 61 H CA 1.882 57.845 56.048 -0.142 0.000 1.332 61 H CB 0.177 29.853 29.762 -0.144 0.000 1.386 61 H HN 0.822 nan 8.280 nan 0.000 0.516 62 H N -2.967 116.080 119.070 -0.039 0.000 3.037 62 H HA 0.147 4.699 4.556 -0.006 0.000 0.336 62 H C -0.753 174.590 175.328 0.025 0.000 1.323 62 H CA -0.592 55.436 56.048 -0.033 0.000 1.159 62 H CB 0.448 30.230 29.762 0.033 0.000 1.882 62 H HN 0.039 nan 8.280 nan 0.000 0.535 63 N N -0.213 118.635 118.700 0.247 0.000 2.227 63 N HA 0.181 4.917 4.740 -0.006 0.000 0.196 63 N C -0.633 175.096 175.510 0.365 0.000 1.142 63 N CA 0.018 53.243 53.050 0.292 0.000 0.887 63 N CB 1.054 39.724 38.487 0.306 0.000 1.022 63 N HN 0.236 nan 8.380 nan 0.000 0.500 64 L N 0.998 122.388 121.223 0.278 0.000 2.505 64 L HA 0.464 4.801 4.340 -0.006 0.000 0.266 64 L C -1.742 175.063 176.870 -0.109 0.000 0.954 64 L CA -0.764 54.151 54.840 0.124 0.000 0.852 64 L CB 1.947 44.056 42.059 0.084 0.000 1.282 64 L HN -0.295 nan 8.230 nan 0.000 0.403 65 V N 5.939 125.719 119.914 -0.223 0.000 2.409 65 V HA 0.488 4.604 4.120 -0.006 0.000 0.291 65 V C -0.203 175.676 176.094 -0.359 0.000 1.020 65 V CA -0.548 61.442 62.300 -0.516 0.000 0.848 65 V CB 1.632 33.015 31.823 -0.733 0.000 0.990 65 V HN 0.565 nan 8.190 nan 0.000 0.430 66 L N 4.534 125.547 121.223 -0.350 0.000 2.265 66 L HA 0.539 4.876 4.340 -0.006 0.000 0.289 66 L C 0.117 176.871 176.870 -0.193 0.000 1.033 66 L CA -0.025 54.679 54.840 -0.228 0.000 0.814 66 L CB 1.398 43.353 42.059 -0.174 0.000 1.203 66 L HN 0.577 nan 8.230 nan 0.000 0.423 67 T N 2.975 117.447 114.554 -0.137 0.000 2.786 67 T HA 0.192 4.539 4.350 -0.006 0.000 0.283 67 T C -0.082 174.594 174.700 -0.040 0.000 0.992 67 T CA -0.619 61.425 62.100 -0.095 0.000 0.954 67 T CB 1.504 70.316 68.868 -0.093 0.000 0.934 67 T HN 0.402 nan 8.240 nan 0.000 0.440 68 K N 2.435 122.822 120.400 -0.021 0.000 2.451 68 K HA 0.467 4.783 4.320 -0.006 0.000 0.280 68 K C 0.276 176.875 176.600 -0.002 0.000 1.020 68 K CA -0.012 56.272 56.287 -0.004 0.000 1.008 68 K CB 0.075 32.577 32.500 0.003 0.000 0.917 68 K HN 0.841 nan 8.250 nan 0.000 0.478 69 G N 3.373 112.174 108.800 0.001 0.000 2.600 69 G HA2 0.279 4.235 3.960 -0.006 0.000 0.293 69 G HA3 0.279 4.235 3.960 -0.006 0.000 0.293 69 G C -2.474 172.425 174.900 -0.003 0.000 1.408 69 G CA -0.918 44.181 45.100 -0.001 0.000 0.782 69 G HN 0.438 nan 8.290 nan 0.000 0.482 70 P HA 0.098 nan 4.420 nan 0.000 0.220 70 P C 0.282 177.573 177.300 -0.015 0.000 1.152 70 P CA 0.653 63.747 63.100 -0.010 0.000 0.812 70 P CB 0.515 32.208 31.700 -0.011 0.000 0.792 71 V N 0.538 120.444 119.914 -0.013 0.000 2.482 71 V HA 0.537 4.653 4.120 -0.006 0.000 0.295 71 V C 0.132 176.224 176.094 -0.002 0.000 1.026 71 V CA -1.447 60.843 62.300 -0.017 0.000 0.856 71 V CB 1.247 33.057 31.823 -0.021 0.000 1.001 71 V HN 0.091 nan 8.190 nan 0.000 0.424 72 A N 4.027 126.841 122.820 -0.009 0.000 2.520 72 A HA 0.801 5.118 4.320 -0.006 0.000 0.245 72 A C 0.458 178.101 177.584 0.099 0.000 1.072 72 A CA 0.784 52.842 52.037 0.035 0.000 0.761 72 A CB 0.210 19.145 19.000 -0.108 0.000 1.004 72 A HN 1.924 nan 8.150 nan 0.000 0.499 73 A N 1.644 124.596 122.820 0.220 0.000 2.549 73 A HA 0.525 4.841 4.320 -0.006 0.000 0.291 73 A C -1.123 176.466 177.584 0.010 0.000 1.034 73 A CA -0.618 51.498 52.037 0.132 0.000 0.655 73 A CB 0.211 19.222 19.000 0.019 0.000 1.299 73 A HN 1.922 nan 8.150 nan 0.000 0.427 74 L N 0.876 122.062 121.223 -0.061 0.000 2.361 74 L HA 0.519 4.856 4.340 -0.006 0.000 0.278 74 L C 1.064 177.866 176.870 -0.113 0.000 1.113 74 L CA 0.538 55.295 54.840 -0.138 0.000 0.849 74 L CB 0.552 42.537 42.059 -0.123 0.000 1.155 74 L HN 0.858 nan 8.230 nan 0.000 0.452 75 K N 3.849 124.173 120.400 -0.126 0.000 2.202 75 K HA 0.467 4.783 4.320 -0.006 0.000 0.201 75 K C -0.181 176.331 176.600 -0.145 0.000 1.051 75 K CA 0.661 56.880 56.287 -0.113 0.000 0.977 75 K CB 0.376 32.823 32.500 -0.088 0.000 0.792 75 K HN 0.757 nan 8.250 nan 0.000 0.469 76 A N 0.795 123.502 122.820 -0.187 0.000 2.540 76 A HA 0.466 4.783 4.320 -0.006 0.000 0.297 76 A C -1.426 175.907 177.584 -0.419 0.000 1.056 76 A CA -0.727 51.156 52.037 -0.257 0.000 0.700 76 A CB 1.115 19.963 19.000 -0.254 0.000 1.280 76 A HN 0.134 nan 8.150 nan 0.000 0.398 77 M N 2.149 121.436 119.600 -0.522 0.000 2.088 77 M HA 0.554 5.030 4.480 -0.006 0.000 0.346 77 M C 0.173 175.931 176.300 -0.904 0.000 1.111 77 M CA -0.080 54.621 55.300 -0.999 0.000 1.017 77 M CB 1.593 33.490 32.600 -1.172 0.000 1.568 77 M HN 0.913 nan 8.290 nan 0.000 0.445 78 A N 4.252 126.513 122.820 -0.931 0.000 2.330 78 A HA 0.871 5.188 4.320 -0.006 0.000 0.327 78 A C -1.353 175.838 177.584 -0.655 0.000 1.155 78 A CA -0.468 51.114 52.037 -0.758 0.000 0.803 78 A CB 0.611 18.963 19.000 -1.079 0.000 1.208 78 A HN 0.728 nan 8.150 nan 0.000 0.477 79 F N 0.888 120.672 119.950 -0.276 0.000 2.495 79 F HA 0.574 5.097 4.527 -0.006 0.000 0.327 79 F C 0.694 176.323 175.800 -0.285 0.000 1.103 79 F CA -0.477 57.400 58.000 -0.206 0.000 0.949 79 F CB 1.889 40.755 39.000 -0.224 0.000 1.142 79 F HN 0.637 nan 8.300 nan 0.000 0.457 80 R N 2.249 122.609 120.500 -0.234 0.000 2.357 80 R HA 0.657 4.993 4.340 -0.006 0.000 0.296 80 R C -0.840 175.351 176.300 -0.182 0.000 1.052 80 R CA -0.555 55.169 56.100 -0.627 0.000 0.988 80 R CB 1.081 31.030 30.300 -0.585 0.000 1.025 80 R HN 0.647 nan 8.270 nan 0.000 0.469 81 V N 1.614 121.468 119.914 -0.101 0.000 3.093 81 V HA 0.437 4.553 4.120 -0.006 0.000 0.320 81 V C 1.098 177.283 176.094 0.150 0.000 1.093 81 V CA -0.758 61.578 62.300 0.061 0.000 1.016 81 V CB 1.807 33.699 31.823 0.115 0.000 1.096 81 V HN 0.922 nan 8.190 nan 0.000 0.452 82 R N 0.571 121.124 120.500 0.088 0.000 2.115 82 R HA 0.084 4.421 4.340 -0.006 0.000 0.226 82 R C 0.797 177.103 176.300 0.009 0.000 1.100 82 R CA 1.500 57.661 56.100 0.102 0.000 0.980 82 R CB -0.013 30.296 30.300 0.015 0.000 0.875 82 R HN 1.046 nan 8.270 nan 0.000 0.445 83 T N -4.705 109.741 114.554 -0.180 0.000 2.883 83 T HA 0.376 4.722 4.350 -0.006 0.000 0.296 83 T C -2.419 171.992 174.700 -0.481 0.000 1.117 83 T CA -1.988 59.754 62.100 -0.597 0.000 1.006 83 T CB 2.187 70.857 68.868 -0.330 0.000 1.191 83 T HN -0.261 nan 8.240 nan 0.000 0.508 84 P HA -0.069 nan 4.420 nan 0.000 0.216 84 P C 1.093 178.364 177.300 -0.049 0.000 1.153 84 P CA 1.169 64.180 63.100 -0.149 0.000 0.858 84 P CB 0.033 31.660 31.700 -0.122 0.000 0.789 85 E N -0.614 119.531 120.200 -0.093 0.000 2.204 85 E HA -0.166 4.181 4.350 -0.006 0.000 0.195 85 E C 1.651 178.236 176.600 -0.024 0.000 0.990 85 E CA 0.951 57.324 56.400 -0.045 0.000 0.821 85 E CB -0.995 28.669 29.700 -0.060 0.000 0.750 85 E HN 0.339 nan 8.360 nan 0.000 0.477 86 D N -0.291 120.089 120.400 -0.034 0.000 2.264 86 D HA -0.093 4.544 4.640 -0.006 0.000 0.208 86 D C 1.721 178.035 176.300 0.025 0.000 0.966 86 D CA 0.617 54.606 54.000 -0.019 0.000 0.864 86 D CB 0.245 41.031 40.800 -0.022 0.000 0.933 86 D HN 0.093 nan 8.370 nan 0.000 0.499 87 V N 1.463 121.428 119.914 0.086 0.000 2.358 87 V HA -0.200 3.916 4.120 -0.006 0.000 0.246 87 V C 1.990 178.147 176.094 0.105 0.000 1.047 87 V CA 1.504 63.892 62.300 0.145 0.000 1.035 87 V CB -0.323 31.625 31.823 0.208 0.000 0.658 87 V HN 0.030 nan 8.190 nan 0.000 0.452 88 D N 0.224 120.669 120.400 0.075 0.000 2.117 88 D HA -0.152 4.485 4.640 -0.006 0.000 0.197 88 D C 2.261 178.589 176.300 0.048 0.000 0.987 88 D CA 1.239 55.276 54.000 0.062 0.000 0.829 88 D CB -0.173 40.652 40.800 0.042 0.000 0.961 88 D HN 0.429 nan 8.370 nan 0.000 0.460 89 K N 0.638 121.048 120.400 0.017 0.000 2.057 89 K HA -0.055 4.261 4.320 -0.006 0.000 0.207 89 K C 2.148 178.749 176.600 0.003 0.000 1.049 89 K CA 1.154 57.441 56.287 -0.001 0.000 0.931 89 K CB -0.092 32.380 32.500 -0.047 0.000 0.714 89 K HN 0.017 nan 8.250 nan 0.000 0.440 90 A N 1.494 124.288 122.820 -0.042 0.000 1.908 90 A HA -0.269 4.047 4.320 -0.006 0.000 0.218 90 A C 2.110 179.794 177.584 0.166 0.000 1.181 90 A CA 1.865 53.861 52.037 -0.068 0.000 0.627 90 A CB -0.502 18.337 19.000 -0.268 0.000 0.818 90 A HN 0.423 nan 8.150 nan 0.000 0.445 91 E N -0.278 120.011 120.200 0.148 0.000 2.051 91 E HA -0.115 4.232 4.350 -0.006 0.000 0.192 91 E C 2.145 178.844 176.600 0.165 0.000 0.991 91 E CA 1.082 57.589 56.400 0.179 0.000 0.799 91 E CB -0.282 29.503 29.700 0.142 0.000 0.748 91 E HN 0.530 nan 8.360 nan 0.000 0.449 92 A N 0.035 122.927 122.820 0.120 0.000 1.933 92 A HA -0.203 4.114 4.320 -0.006 0.000 0.218 92 A C 2.017 179.656 177.584 0.092 0.000 1.175 92 A CA 1.460 53.550 52.037 0.090 0.000 0.628 92 A CB -0.841 18.198 19.000 0.065 0.000 0.814 92 A HN 0.567 nan 8.150 nan 0.000 0.444 93 Y N -1.248 119.031 120.300 -0.035 0.000 2.133 93 Y HA -0.209 4.337 4.550 -0.006 0.000 0.287 93 Y C 2.174 177.974 175.900 -0.167 0.000 1.134 93 Y CA 2.044 60.061 58.100 -0.139 0.000 1.133 93 Y CB -0.395 37.917 38.460 -0.246 0.000 0.987 93 Y HN 0.365 nan 8.280 nan 0.000 0.502 94 Y N 0.316 120.712 120.300 0.161 0.000 2.373 94 Y HA -0.208 4.339 4.550 -0.006 0.000 0.293 94 Y C 2.527 178.439 175.900 0.021 0.000 1.129 94 Y CA 1.609 59.766 58.100 0.095 0.000 1.226 94 Y CB -0.483 38.071 38.460 0.156 0.000 1.000 94 Y HN 0.227 nan 8.280 nan 0.000 0.549 95 Q N -0.101 119.790 119.800 0.150 0.000 2.124 95 Q HA -0.242 4.095 4.340 -0.006 0.000 0.202 95 Q C 2.137 178.141 176.000 0.006 0.000 0.977 95 Q CA 1.664 57.513 55.803 0.077 0.000 0.850 95 Q CB -0.118 28.661 28.738 0.070 0.000 0.901 95 Q HN 0.553 nan 8.270 nan 0.000 0.429 96 E N 0.591 120.760 120.200 -0.053 0.000 2.150 96 E HA -0.139 4.208 4.350 -0.006 0.000 0.193 96 E C 1.708 178.225 176.600 -0.139 0.000 0.985 96 E CA 0.415 56.751 56.400 -0.107 0.000 0.814 96 E CB 0.077 29.681 29.700 -0.160 0.000 0.752 96 E HN 0.322 nan 8.360 nan 0.000 0.466 97 L N -0.292 120.823 121.223 -0.180 0.000 2.456 97 L HA 0.010 4.347 4.340 -0.006 0.000 0.224 97 L C 1.365 178.199 176.870 -0.059 0.000 1.148 97 L CA 0.639 55.391 54.840 -0.147 0.000 0.825 97 L CB -0.166 41.794 42.059 -0.165 0.000 0.937 97 L HN 0.429 nan 8.230 nan 0.000 0.450 98 G N -0.745 108.041 108.800 -0.023 0.000 2.160 98 G HA2 -0.251 3.706 3.960 -0.006 0.000 0.244 98 G HA3 -0.251 3.706 3.960 -0.006 0.000 0.244 98 G C 0.116 175.028 174.900 0.020 0.000 1.022 98 G CA -0.047 45.051 45.100 -0.004 0.000 0.741 98 G HN 0.319 nan 8.290 nan 0.000 0.508 99 C N -0.074 119.268 119.300 0.069 0.000 2.405 99 C HA 0.649 5.105 4.460 -0.006 0.000 0.365 99 C C 1.307 176.340 174.990 0.072 0.000 1.233 99 C CA -0.847 58.222 59.018 0.084 0.000 2.230 99 C CB 0.994 28.847 27.740 0.188 0.000 2.443 99 C HN 0.667 nan 8.230 nan 0.000 0.556 100 R N 1.677 122.199 120.500 0.037 0.000 2.449 100 R HA 0.351 4.687 4.340 -0.006 0.000 0.296 100 R C 0.157 176.483 176.300 0.044 0.000 1.047 100 R CA 0.576 56.696 56.100 0.034 0.000 1.018 100 R CB 0.372 30.678 30.300 0.010 0.000 0.962 100 R HN 0.979 nan 8.270 nan 0.000 0.428 101 T N 0.469 115.065 114.554 0.070 0.000 2.907 101 T HA 0.411 4.758 4.350 -0.006 0.000 0.292 101 T C -0.819 173.950 174.700 0.115 0.000 1.043 101 T CA -0.954 61.201 62.100 0.092 0.000 1.003 101 T CB 1.989 70.935 68.868 0.130 0.000 1.084 101 T HN 0.649 nan 8.240 nan 0.000 0.483 102 E N 0.707 121.005 120.200 0.164 0.000 2.278 102 E HA 0.487 4.834 4.350 -0.006 0.000 0.272 102 E C -1.328 175.487 176.600 0.358 0.000 0.890 102 E CA -0.791 55.755 56.400 0.242 0.000 0.770 102 E CB 1.842 31.723 29.700 0.301 0.000 1.212 102 E HN 0.616 nan 8.360 nan 0.000 0.415 103 R N 3.280 123.929 120.500 0.247 0.000 2.387 103 R HA 0.420 4.757 4.340 -0.006 0.000 0.314 103 R C -1.056 175.292 176.300 0.080 0.000 0.958 103 R CA -0.354 55.875 56.100 0.217 0.000 0.846 103 R CB 0.933 31.323 30.300 0.150 0.000 1.147 103 R HN 0.419 nan 8.270 nan 0.000 0.447 104 R N 4.022 124.516 120.500 -0.009 0.000 2.409 104 R HA 0.190 4.526 4.340 -0.006 0.000 0.313 104 R C 0.168 176.424 176.300 -0.073 0.000 0.953 104 R CA -0.902 55.075 56.100 -0.205 0.000 0.849 104 R CB 1.616 31.509 30.300 -0.679 0.000 1.171 104 R HN 0.447 nan 8.270 nan 0.000 0.458 105 K N 0.715 121.092 120.400 -0.038 0.000 2.211 105 K HA -0.111 4.206 4.320 -0.006 0.000 0.204 105 K C 0.435 177.030 176.600 -0.008 0.000 1.047 105 K CA 1.438 57.727 56.287 0.003 0.000 0.935 105 K CB 0.234 32.736 32.500 0.004 0.000 0.728 105 K HN 0.474 nan 8.250 nan 0.000 0.452 106 D N -0.492 119.873 120.400 -0.058 0.000 2.462 106 D HA 0.197 4.833 4.640 -0.006 0.000 0.221 106 D C 0.123 176.370 176.300 -0.087 0.000 1.173 106 D CA 0.533 54.496 54.000 -0.063 0.000 0.831 106 D CB 0.521 41.277 40.800 -0.072 0.000 1.001 106 D HN 0.246 nan 8.370 nan 0.000 0.499 107 G N 0.341 109.085 108.800 -0.093 0.000 2.746 107 G HA2 -0.273 3.684 3.960 -0.006 0.000 0.685 107 G HA3 -0.273 3.684 3.960 -0.006 0.000 0.685 107 G C 0.006 174.795 174.900 -0.185 0.000 1.350 107 G CA -0.776 44.294 45.100 -0.049 0.000 0.837 107 G HN 0.157 nan 8.290 nan 0.000 0.564 108 F N 0.042 120.009 119.950 0.028 0.000 2.582 108 F HA 0.394 4.918 4.527 -0.005 0.000 0.290 108 F C 1.705 177.517 175.800 0.021 0.000 1.115 108 F CA 1.077 59.096 58.000 0.032 0.000 1.445 108 F CB 0.633 39.667 39.000 0.057 0.000 1.126 108 F HN 0.729 nan 8.300 nan 0.000 0.574 109 V N -2.442 117.584 119.914 0.188 0.000 3.074 109 V HA 0.485 4.602 4.120 -0.006 0.000 0.314 109 V C -0.404 175.696 176.094 0.010 0.000 1.117 109 V CA -1.776 60.602 62.300 0.129 0.000 1.014 109 V CB 1.552 33.438 31.823 0.105 0.000 1.057 109 V HN -0.112 nan 8.190 nan 0.000 0.438 110 K N 1.133 121.483 120.400 -0.083 0.000 2.436 110 K HA 0.471 4.787 4.320 -0.006 0.000 0.275 110 K C 1.199 177.439 176.600 -0.600 0.000 0.999 110 K CA 1.067 57.060 56.287 -0.490 0.000 0.980 110 K CB 0.471 32.389 32.500 -0.969 0.000 0.919 110 K HN 1.644 nan 8.250 nan 0.000 0.484 111 G N 1.590 109.977 108.800 -0.688 0.000 2.179 111 G HA2 -0.213 3.744 3.960 -0.006 0.000 0.260 111 G HA3 -0.213 3.744 3.960 -0.006 0.000 0.260 111 G C 0.013 174.684 174.900 -0.381 0.000 0.977 111 G CA -0.184 44.438 45.100 -0.798 0.000 0.641 111 G HN 0.411 nan 8.290 nan 0.000 0.533 112 I N 0.894 121.301 120.570 -0.272 0.000 2.530 112 I HA 0.632 4.799 4.170 -0.006 0.000 0.297 112 I C 1.226 177.288 176.117 -0.092 0.000 1.011 112 I CA 0.013 61.178 61.300 -0.224 0.000 1.107 112 I CB 1.104 38.926 38.000 -0.298 0.000 1.285 112 I HN 0.111 nan 8.210 nan 0.000 0.436 113 G N 3.301 112.102 108.800 0.002 0.000 3.022 113 G HA2 0.071 4.027 3.960 -0.006 0.000 0.157 113 G HA3 0.071 4.027 3.960 -0.006 0.000 0.157 113 G C -0.515 174.453 174.900 0.112 0.000 1.468 113 G CA -0.109 45.018 45.100 0.046 0.000 1.058 113 G HN 0.552 nan 8.290 nan 0.000 0.581 114 D N 0.803 121.292 120.400 0.149 0.000 2.520 114 D HA 0.410 5.047 4.640 -0.006 0.000 0.243 114 D C 0.113 176.575 176.300 0.271 0.000 1.160 114 D CA 0.776 54.879 54.000 0.172 0.000 0.877 114 D CB 0.338 41.238 40.800 0.167 0.000 1.150 114 D HN 0.539 nan 8.370 nan 0.000 0.494 115 A N 3.512 126.503 122.820 0.286 0.000 2.539 115 A HA 0.652 4.968 4.320 -0.006 0.000 0.296 115 A C -1.679 176.185 177.584 0.466 0.000 1.073 115 A CA -0.843 51.446 52.037 0.420 0.000 0.700 115 A CB 1.494 20.784 19.000 0.483 0.000 1.296 115 A HN 0.543 nan 8.150 nan 0.000 0.405 116 L N 1.101 122.595 121.223 0.452 0.000 2.356 116 L HA 0.696 5.033 4.340 -0.006 0.000 0.277 116 L C -0.323 176.720 176.870 0.288 0.000 0.996 116 L CA -0.129 54.950 54.840 0.400 0.000 0.822 116 L CB 1.507 43.781 42.059 0.358 0.000 1.256 116 L HN 0.767 nan 8.230 nan 0.000 0.413 117 R N 3.703 124.276 120.500 0.121 0.000 2.532 117 R HA 0.837 5.174 4.340 -0.006 0.000 0.295 117 R C -1.173 175.121 176.300 -0.010 0.000 0.968 117 R CA -0.755 55.281 56.100 -0.107 0.000 0.916 117 R CB 2.124 32.097 30.300 -0.545 0.000 1.124 117 R HN 0.584 nan 8.270 nan 0.000 0.463 118 V N -1.160 118.731 119.914 -0.039 0.000 2.925 118 V HA 0.456 4.573 4.120 -0.006 0.000 0.311 118 V C -0.694 175.340 176.094 -0.102 0.000 1.104 118 V CA -1.030 61.217 62.300 -0.088 0.000 0.954 118 V CB 2.217 33.862 31.823 -0.296 0.000 1.022 118 V HN 0.729 nan 8.190 nan 0.000 0.427 119 E N 3.487 123.636 120.200 -0.086 0.000 2.001 119 E HA 0.267 4.614 4.350 -0.006 0.000 0.279 119 E C -0.678 175.863 176.600 -0.098 0.000 1.045 119 E CA -0.415 55.928 56.400 -0.093 0.000 0.833 119 E CB 0.744 30.399 29.700 -0.074 0.000 1.077 119 E HN 0.924 nan 8.360 nan 0.000 0.397 120 D N 3.326 123.641 120.400 -0.142 0.000 2.398 120 D HA 0.060 4.697 4.640 -0.006 0.000 0.247 120 D C -1.794 174.417 176.300 -0.149 0.000 1.227 120 D CA -2.017 51.914 54.000 -0.114 0.000 0.980 120 D CB 0.675 41.345 40.800 -0.216 0.000 1.106 120 D HN 0.038 nan 8.370 nan 0.000 0.493 121 P HA 0.029 nan 4.420 nan 0.000 0.225 121 P C 0.963 178.122 177.300 -0.236 0.000 1.148 121 P CA 0.922 63.850 63.100 -0.287 0.000 0.779 121 P CB 0.082 31.494 31.700 -0.479 0.000 0.780 122 L N -2.433 118.666 121.223 -0.205 0.000 2.611 122 L HA 0.309 4.646 4.340 -0.006 0.000 0.229 122 L C 1.418 178.248 176.870 -0.067 0.000 1.137 122 L CA 0.533 55.356 54.840 -0.028 0.000 0.901 122 L CB -0.898 41.266 42.059 0.174 0.000 1.098 122 L HN 0.108 nan 8.230 nan 0.000 0.456 123 G N -0.071 108.639 108.800 -0.151 0.000 2.159 123 G HA2 -0.299 3.658 3.960 -0.006 0.000 0.256 123 G HA3 -0.299 3.658 3.960 -0.006 0.000 0.256 123 G C 0.030 174.698 174.900 -0.387 0.000 0.977 123 G CA -0.342 44.600 45.100 -0.263 0.000 0.652 123 G HN 0.199 nan 8.290 nan 0.000 0.531 124 F N 1.804 121.627 119.950 -0.212 0.000 2.385 124 F HA 0.522 5.045 4.527 -0.006 0.000 0.336 124 F C -1.591 174.094 175.800 -0.192 0.000 1.100 124 F CA -2.298 55.583 58.000 -0.198 0.000 1.116 124 F CB 1.725 40.590 39.000 -0.225 0.000 1.166 124 F HN -0.136 nan 8.300 nan 0.000 0.511 125 P HA 0.106 nan 4.420 nan 0.000 0.283 125 P C -1.389 175.979 177.300 0.113 0.000 1.412 125 P CA -0.083 63.015 63.100 -0.004 0.000 0.912 125 P CB 0.154 31.806 31.700 -0.080 0.000 1.132 126 Y N 1.397 121.629 120.300 -0.113 0.000 2.342 126 Y HA 0.403 4.949 4.550 -0.006 0.000 0.334 126 Y C 0.966 176.701 175.900 -0.275 0.000 1.067 126 Y CA -1.461 56.534 58.100 -0.175 0.000 1.128 126 Y CB 1.503 39.938 38.460 -0.042 0.000 1.200 126 Y HN 0.395 nan 8.280 nan 0.000 0.464 127 E N 2.974 122.989 120.200 -0.308 0.000 2.199 127 E HA 0.524 4.870 4.350 -0.006 0.000 0.269 127 E C -1.912 174.453 176.600 -0.391 0.000 0.899 127 E CA -0.537 55.724 56.400 -0.230 0.000 0.772 127 E CB 0.988 30.575 29.700 -0.188 0.000 1.155 127 E HN 0.397 nan 8.360 nan 0.000 0.408 128 F N 4.722 124.817 119.950 0.241 0.000 2.467 128 F HA 0.497 5.021 4.527 -0.006 0.000 0.336 128 F C -0.453 175.561 175.800 0.356 0.000 1.123 128 F CA -0.778 57.378 58.000 0.260 0.000 0.964 128 F CB 1.092 40.216 39.000 0.206 0.000 1.136 128 F HN 0.374 nan 8.300 nan 0.000 0.447 129 F N 1.385 121.514 119.950 0.298 0.000 2.645 129 F HA 0.620 5.144 4.527 -0.006 0.000 0.310 129 F C -0.935 175.033 175.800 0.280 0.000 1.102 129 F CA -1.306 56.856 58.000 0.270 0.000 0.952 129 F CB 1.123 40.254 39.000 0.219 0.000 1.326 129 F HN 0.373 nan 8.300 nan 0.000 0.456 130 F N 0.778 120.818 119.950 0.151 0.000 2.536 130 F HA 0.454 4.977 4.527 -0.006 0.000 0.278 130 F C 0.596 176.570 175.800 0.290 0.000 0.945 130 F CA 0.428 58.467 58.000 0.064 0.000 1.244 130 F CB 0.043 39.087 39.000 0.075 0.000 1.118 130 F HN 0.536 nan 8.300 nan 0.000 0.725 131 E N 1.617 121.993 120.200 0.294 0.000 2.366 131 E HA 0.257 4.603 4.350 -0.006 0.000 0.266 131 E C -0.559 176.132 176.600 0.151 0.000 1.015 131 E CA 0.360 56.852 56.400 0.152 0.000 0.906 131 E CB 0.667 30.502 29.700 0.225 0.000 0.979 131 E HN 0.132 nan 8.360 nan 0.000 0.443 132 T N 1.887 116.468 114.554 0.044 0.000 2.932 132 T HA 0.175 4.522 4.350 -0.006 0.000 0.318 132 T C -0.796 173.936 174.700 0.053 0.000 1.265 132 T CA -0.772 61.346 62.100 0.030 0.000 1.036 132 T CB 1.394 70.308 68.868 0.077 0.000 1.209 132 T HN 0.270 nan 8.240 nan 0.000 0.484 133 T N 4.597 119.151 114.554 -0.000 0.000 2.769 133 T HA 0.228 4.574 4.350 -0.006 0.000 0.293 133 T C 0.221 175.059 174.700 0.229 0.000 0.931 133 T CA 0.110 62.239 62.100 0.048 0.000 1.139 133 T CB -0.422 68.424 68.868 -0.036 0.000 0.881 133 T HN 0.520 nan 8.240 nan 0.000 0.532 134 H N 1.239 120.353 119.070 0.074 0.000 2.732 134 H HA 0.413 4.966 4.556 -0.006 0.000 0.351 134 H C 0.631 176.023 175.328 0.106 0.000 1.090 134 H CA -0.897 55.229 56.048 0.130 0.000 1.431 134 H CB 0.782 30.653 29.762 0.182 0.000 1.447 134 H HN 0.439 nan 8.280 nan 0.000 0.582 135 V N -0.239 119.799 119.914 0.205 0.000 3.155 135 V HA 0.275 4.392 4.120 -0.006 0.000 0.313 135 V C 0.023 176.169 176.094 0.087 0.000 1.162 135 V CA -1.283 61.084 62.300 0.112 0.000 1.048 135 V CB 1.886 33.731 31.823 0.037 0.000 1.092 135 V HN 0.815 nan 8.190 nan 0.000 0.447 136 E N 1.341 121.566 120.200 0.041 0.000 2.415 136 E HA 0.094 4.440 4.350 -0.006 0.000 0.260 136 E C 0.038 176.631 176.600 -0.012 0.000 1.016 136 E CA -0.275 56.134 56.400 0.015 0.000 0.924 136 E CB 0.494 30.188 29.700 -0.009 0.000 0.961 136 E HN 0.619 nan 8.360 nan 0.000 0.459 137 R N 5.132 125.638 120.500 0.010 0.000 2.296 137 R HA 0.065 4.402 4.340 -0.006 0.000 0.323 137 R C 0.561 176.826 176.300 -0.058 0.000 1.067 137 R CA -0.127 55.973 56.100 0.001 0.000 0.946 137 R CB 0.323 30.633 30.300 0.015 0.000 0.991 137 R HN 0.677 nan 8.270 nan 0.000 0.448 138 L N 5.387 126.459 121.223 -0.252 0.000 2.645 138 L HA 0.014 4.351 4.340 -0.006 0.000 0.234 138 L C 1.719 177.942 176.870 -1.078 0.000 1.165 138 L CA -0.228 54.273 54.840 -0.564 0.000 0.944 138 L CB -0.539 41.120 42.059 -0.667 0.000 1.149 138 L HN 0.725 nan 8.230 nan 0.000 0.446 139 H N -0.502 118.100 119.070 -0.781 0.000 2.491 139 H HA -0.074 4.478 4.556 -0.006 0.000 0.290 139 H C 1.398 176.363 175.328 -0.605 0.000 1.050 139 H CA 0.954 56.577 56.048 -0.709 0.000 1.309 139 H CB -0.060 29.566 29.762 -0.227 0.000 1.392 139 H HN 0.428 nan 8.280 nan 0.000 0.554 140 M N 0.692 119.709 119.600 -0.972 0.000 2.405 140 M HA 0.207 4.684 4.480 -0.006 0.000 0.292 140 M C 0.125 176.126 176.300 -0.499 0.000 1.111 140 M CA -0.157 54.702 55.300 -0.734 0.000 0.979 140 M CB 0.886 33.172 32.600 -0.524 0.000 1.426 140 M HN -0.107 nan 8.290 nan 0.000 0.509 141 R N 0.489 120.715 120.500 -0.456 0.000 4.138 141 R HA 0.116 4.452 4.340 -0.006 0.000 0.206 141 R C -0.082 176.340 176.300 0.203 0.000 1.667 141 R CA 0.046 56.091 56.100 -0.092 0.000 1.481 141 R CB -0.852 29.383 30.300 -0.109 0.000 1.388 141 R HN 0.376 nan 8.270 nan 0.000 0.776 142 Y N 0.523 120.979 120.300 0.259 0.000 2.574 142 Y HA -0.164 4.383 4.550 -0.006 0.000 0.294 142 Y C 1.972 177.986 175.900 0.189 0.000 1.142 142 Y CA 0.955 59.193 58.100 0.230 0.000 1.314 142 Y CB 0.022 38.517 38.460 0.058 0.000 0.991 142 Y HN 0.385 nan 8.280 nan 0.000 0.555 143 D N -0.011 120.556 120.400 0.278 0.000 2.264 143 D HA -0.153 4.484 4.640 -0.006 0.000 0.208 143 D C 1.429 177.846 176.300 0.195 0.000 0.966 143 D CA 1.131 55.246 54.000 0.192 0.000 0.864 143 D CB -0.404 40.474 40.800 0.131 0.000 0.933 143 D HN 0.393 nan 8.370 nan 0.000 0.499 144 L N -1.295 120.082 121.223 0.256 0.000 2.556 144 L HA 0.149 4.486 4.340 -0.006 0.000 0.226 144 L C 0.514 177.533 176.870 0.249 0.000 1.089 144 L CA -0.543 54.456 54.840 0.264 0.000 0.864 144 L CB -0.249 42.009 42.059 0.331 0.000 1.067 144 L HN -0.105 nan 8.230 nan 0.000 0.477 145 Y N 2.107 122.459 120.300 0.086 0.000 2.650 145 Y HA 0.011 4.557 4.550 -0.006 0.000 0.331 145 Y C 0.934 176.790 175.900 -0.073 0.000 1.165 145 Y CA -0.085 57.921 58.100 -0.158 0.000 1.473 145 Y CB 0.627 39.021 38.460 -0.109 0.000 1.224 145 Y HN -0.056 nan 8.280 nan 0.000 0.533 146 S N 4.321 119.750 115.700 -0.450 0.000 2.610 146 S HA 0.500 4.967 4.470 -0.006 0.000 0.273 146 S C 1.127 175.491 174.600 -0.393 0.000 1.274 146 S CA -0.308 57.700 58.200 -0.320 0.000 1.023 146 S CB 1.211 64.234 63.200 -0.296 0.000 0.962 146 S HN 0.962 nan 8.310 nan 0.000 0.523 147 A N 2.921 125.648 122.820 -0.155 0.000 2.070 147 A HA 0.155 4.472 4.320 -0.006 0.000 0.220 147 A C 1.548 179.076 177.584 -0.094 0.000 1.159 147 A CA 1.386 53.390 52.037 -0.055 0.000 0.656 147 A CB -0.927 18.078 19.000 0.008 0.000 0.800 147 A HN 1.133 nan 8.150 nan 0.000 0.453 148 G N -0.644 108.042 108.800 -0.190 0.000 3.899 148 G HA2 0.386 4.342 3.960 -0.006 0.000 0.293 148 G HA3 0.386 4.342 3.960 -0.006 0.000 0.293 148 G C -0.093 174.642 174.900 -0.274 0.000 1.054 148 G CA -0.113 44.879 45.100 -0.182 0.000 0.846 148 G HN 0.355 nan 8.290 nan 0.000 0.525 149 E N 1.021 120.941 120.200 -0.467 0.000 2.465 149 E HA 0.144 4.490 4.350 -0.006 0.000 0.260 149 E C 0.223 176.642 176.600 -0.303 0.000 0.980 149 E CA 0.054 56.130 56.400 -0.540 0.000 0.927 149 E CB 0.302 29.330 29.700 -1.120 0.000 0.934 149 E HN 0.171 nan 8.360 nan 0.000 0.459 150 L N 5.772 126.877 121.223 -0.197 0.000 2.265 150 L HA 0.162 4.499 4.340 -0.006 0.000 0.288 150 L C 1.156 178.048 176.870 0.036 0.000 1.058 150 L CA -0.550 54.246 54.840 -0.074 0.000 0.809 150 L CB 0.931 42.896 42.059 -0.156 0.000 1.179 150 L HN 0.621 nan 8.230 nan 0.000 0.429 151 V N 0.860 120.808 119.914 0.057 0.000 3.085 151 V HA 0.290 4.407 4.120 -0.006 0.000 0.245 151 V C 0.765 176.964 176.094 0.174 0.000 1.114 151 V CA 0.119 62.486 62.300 0.110 0.000 1.108 151 V CB -0.036 31.705 31.823 -0.137 0.000 0.798 151 V HN 0.830 nan 8.190 nan 0.000 0.471 152 R N -0.062 120.546 120.500 0.180 0.000 2.774 152 R HA 0.637 4.974 4.340 -0.006 0.000 0.272 152 R C -1.709 174.686 176.300 0.158 0.000 1.000 152 R CA -0.957 55.237 56.100 0.157 0.000 0.906 152 R CB 2.200 32.556 30.300 0.094 0.000 1.227 152 R HN 0.203 nan 8.270 nan 0.000 0.468 153 L N 1.378 122.603 121.223 0.004 0.000 2.360 153 L HA 0.143 4.480 4.340 -0.006 0.000 0.276 153 L C 0.208 176.870 176.870 -0.346 0.000 1.121 153 L CA 0.788 55.402 54.840 -0.376 0.000 0.845 153 L CB 0.907 42.733 42.059 -0.387 0.000 1.143 153 L HN 0.777 nan 8.230 nan 0.000 0.452 154 D N 2.094 122.218 120.400 -0.459 0.000 2.490 154 D HA 0.095 4.732 4.640 -0.006 0.000 0.244 154 D C -0.266 175.757 176.300 -0.462 0.000 0.979 154 D CA 0.939 54.727 54.000 -0.353 0.000 0.924 154 D CB 0.324 40.968 40.800 -0.260 0.000 1.075 154 D HN 0.756 nan 8.370 nan 0.000 0.488 155 H N -3.027 115.630 119.070 -0.688 0.000 2.950 155 H HA 0.264 4.817 4.556 -0.006 0.000 0.307 155 H C -1.490 173.421 175.328 -0.696 0.000 1.403 155 H CA -0.871 54.717 56.048 -0.767 0.000 1.145 155 H CB -0.096 29.136 29.762 -0.882 0.000 1.844 155 H HN -0.103 nan 8.280 nan 0.000 0.515 156 F N 0.408 120.276 119.950 -0.137 0.000 2.497 156 F HA 0.447 4.971 4.527 -0.006 0.000 0.331 156 F C 0.574 176.287 175.800 -0.144 0.000 1.060 156 F CA -0.886 56.998 58.000 -0.193 0.000 0.989 156 F CB 1.280 40.143 39.000 -0.229 0.000 1.245 156 F HN 0.504 nan 8.300 nan 0.000 0.486 157 N N 1.134 119.759 118.700 -0.124 0.000 2.430 157 N HA 0.226 4.963 4.740 -0.006 0.000 0.290 157 N C -1.791 173.591 175.510 -0.213 0.000 1.063 157 N CA -0.436 52.439 53.050 -0.292 0.000 0.883 157 N CB 1.728 39.787 38.487 -0.713 0.000 1.465 157 N HN 0.701 nan 8.380 nan 0.000 0.493 158 Q N 1.332 120.993 119.800 -0.233 0.000 2.282 158 Q HA 0.498 4.834 4.340 -0.006 0.000 0.260 158 Q C -0.510 175.442 176.000 -0.081 0.000 0.964 158 Q CA -0.947 54.716 55.803 -0.233 0.000 0.880 158 Q CB 2.660 31.005 28.738 -0.655 0.000 1.286 158 Q HN 0.276 nan 8.270 nan 0.000 0.445 159 V N 1.888 121.873 119.914 0.119 0.000 2.407 159 V HA 0.511 4.628 4.120 -0.006 0.000 0.278 159 V C -0.030 176.179 176.094 0.191 0.000 1.037 159 V CA -0.255 62.110 62.300 0.109 0.000 0.900 159 V CB 1.405 33.291 31.823 0.106 0.000 0.983 159 V HN 0.780 nan 8.190 nan 0.000 0.459 160 T N 6.227 120.841 114.554 0.100 0.000 2.956 160 T HA 0.467 4.814 4.350 -0.006 0.000 0.312 160 T C -2.170 172.551 174.700 0.036 0.000 1.151 160 T CA -1.249 60.915 62.100 0.106 0.000 1.024 160 T CB 2.438 71.385 68.868 0.132 0.000 1.140 160 T HN 0.433 nan 8.240 nan 0.000 0.473 161 P HA 0.093 nan 4.420 nan 0.000 0.220 161 P C 0.022 177.311 177.300 -0.018 0.000 1.152 161 P CA 0.846 63.944 63.100 -0.003 0.000 0.812 161 P CB 0.279 31.973 31.700 -0.011 0.000 0.792 162 D N -0.315 120.077 120.400 -0.013 0.000 2.446 162 D HA 0.141 4.778 4.640 -0.006 0.000 0.251 162 D C 1.120 177.411 176.300 -0.016 0.000 1.137 162 D CA -0.568 53.419 54.000 -0.023 0.000 0.890 162 D CB 1.393 42.182 40.800 -0.018 0.000 1.071 162 D HN -0.301 nan 8.370 nan 0.000 0.528 163 V N 5.028 124.923 119.914 -0.032 0.000 2.323 163 V HA -0.073 4.044 4.120 -0.006 0.000 0.244 163 V C -0.870 175.220 176.094 -0.007 0.000 1.041 163 V CA 1.247 63.531 62.300 -0.026 0.000 1.025 163 V CB -1.002 30.797 31.823 -0.039 0.000 0.656 163 V HN 0.477 nan 8.190 nan 0.000 0.451 164 P HA -0.160 nan 4.420 nan 0.000 0.218 164 P C 1.687 179.001 177.300 0.023 0.000 1.148 164 P CA 1.329 64.435 63.100 0.010 0.000 0.822 164 P CB -0.074 31.628 31.700 0.003 0.000 0.784 165 R N -0.146 120.365 120.500 0.018 0.000 2.073 165 R HA -0.081 4.256 4.340 -0.006 0.000 0.234 165 R C 2.376 178.719 176.300 0.072 0.000 1.134 165 R CA 2.003 58.122 56.100 0.030 0.000 0.952 165 R CB -1.228 29.077 30.300 0.008 0.000 0.850 165 R HN 0.160 nan 8.270 nan 0.000 0.433 166 G N 0.733 109.576 108.800 0.071 0.000 2.408 166 G HA2 -0.260 3.697 3.960 -0.006 0.000 0.217 166 G HA3 -0.260 3.697 3.960 -0.006 0.000 0.217 166 G C 1.517 176.488 174.900 0.119 0.000 1.150 166 G CA 0.264 45.445 45.100 0.135 0.000 0.776 166 G HN 0.209 nan 8.290 nan 0.000 0.542 167 R N 0.626 121.155 120.500 0.048 0.000 2.081 167 R HA -0.037 4.300 4.340 -0.006 0.000 0.235 167 R C 2.360 178.682 176.300 0.037 0.000 1.131 167 R CA 1.282 57.394 56.100 0.021 0.000 0.960 167 R CB -0.372 29.941 30.300 0.022 0.000 0.856 167 R HN 0.162 nan 8.270 nan 0.000 0.436 168 K N 0.205 120.645 120.400 0.067 0.000 2.026 168 K HA -0.197 4.120 4.320 -0.006 0.000 0.208 168 K C 2.079 178.742 176.600 0.105 0.000 1.048 168 K CA 1.510 57.841 56.287 0.072 0.000 0.929 168 K CB -0.681 31.861 32.500 0.069 0.000 0.713 168 K HN 0.247 nan 8.250 nan 0.000 0.439 169 Y N 1.464 121.775 120.300 0.019 0.000 2.128 169 Y HA -0.182 4.364 4.550 -0.006 0.000 0.284 169 Y C 1.953 177.893 175.900 0.067 0.000 1.154 169 Y CA 1.534 59.657 58.100 0.039 0.000 1.149 169 Y CB -0.534 37.943 38.460 0.029 0.000 0.976 169 Y HN -0.021 nan 8.280 nan 0.000 0.505 170 L N 0.175 121.176 121.223 -0.371 0.000 2.141 170 L HA -0.165 4.172 4.340 -0.006 0.000 0.209 170 L C 2.434 179.262 176.870 -0.070 0.000 1.094 170 L CA 1.592 56.192 54.840 -0.400 0.000 0.763 170 L CB -0.548 41.246 42.059 -0.442 0.000 0.908 170 L HN 0.292 nan 8.230 nan 0.000 0.437 171 E N 0.091 120.277 120.200 -0.025 0.000 2.077 171 E HA -0.227 4.120 4.350 -0.006 0.000 0.193 171 E C 1.679 178.284 176.600 0.008 0.000 0.989 171 E CA 1.319 57.731 56.400 0.019 0.000 0.800 171 E CB -0.039 29.676 29.700 0.025 0.000 0.746 171 E HN 0.452 nan 8.360 nan 0.000 0.452 172 D N 0.638 121.049 120.400 0.017 0.000 2.178 172 D HA -0.119 4.517 4.640 -0.006 0.000 0.201 172 D C 1.822 178.124 176.300 0.004 0.000 0.980 172 D CA 0.682 54.712 54.000 0.050 0.000 0.842 172 D CB -0.082 40.794 40.800 0.127 0.000 0.948 172 D HN 0.157 nan 8.370 nan 0.000 0.472 173 L N -0.658 120.527 121.223 -0.063 0.000 2.551 173 L HA 0.035 4.371 4.340 -0.006 0.000 0.228 173 L C 1.512 178.285 176.870 -0.162 0.000 1.153 173 L CA 0.796 55.533 54.840 -0.171 0.000 0.851 173 L CB -0.016 41.994 42.059 -0.081 0.000 0.959 173 L HN 0.225 nan 8.230 nan 0.000 0.451 174 G N -1.209 107.528 108.800 -0.105 0.000 2.184 174 G HA2 -0.252 3.705 3.960 -0.006 0.000 0.206 174 G HA3 -0.252 3.705 3.960 -0.006 0.000 0.206 174 G C 0.140 174.890 174.900 -0.251 0.000 0.995 174 G CA -0.630 44.354 45.100 -0.194 0.000 0.651 174 G HN 0.129 nan 8.290 nan 0.000 0.511 175 F N 0.937 120.757 119.950 -0.216 0.000 2.471 175 F HA 0.687 5.211 4.527 -0.006 0.000 0.353 175 F C 1.167 176.852 175.800 -0.191 0.000 1.113 175 F CA -0.074 57.790 58.000 -0.225 0.000 1.262 175 F CB 0.757 39.647 39.000 -0.184 0.000 1.146 175 F HN -0.051 nan 8.300 nan 0.000 0.578 176 R N 1.183 121.634 120.500 -0.082 0.000 2.494 176 R HA 0.526 4.862 4.340 -0.006 0.000 0.305 176 R C -1.336 175.041 176.300 0.128 0.000 0.959 176 R CA -0.712 55.379 56.100 -0.014 0.000 0.864 176 R CB 1.695 31.953 30.300 -0.070 0.000 1.159 176 R HN 0.393 nan 8.270 nan 0.000 0.446 177 V N 3.068 123.060 119.914 0.131 0.000 2.572 177 V HA 0.060 4.176 4.120 -0.006 0.000 0.291 177 V C 1.193 177.400 176.094 0.190 0.000 1.039 177 V CA 0.575 62.976 62.300 0.167 0.000 1.055 177 V CB 1.210 33.113 31.823 0.133 0.000 0.969 177 V HN 1.086 nan 8.190 nan 0.000 0.482 178 T N 1.111 115.794 114.554 0.214 0.000 3.056 178 T HA 0.304 4.650 4.350 -0.006 0.000 0.241 178 T C 0.373 175.163 174.700 0.150 0.000 1.006 178 T CA -0.082 62.122 62.100 0.173 0.000 1.115 178 T CB 0.434 69.378 68.868 0.126 0.000 0.939 178 T HN 0.631 nan 8.240 nan 0.000 0.462 179 E N 1.275 121.571 120.200 0.160 0.000 2.408 179 E HA 0.551 4.898 4.350 -0.006 0.000 0.275 179 E C -1.774 175.005 176.600 0.298 0.000 0.935 179 E CA -0.843 55.635 56.400 0.130 0.000 0.775 179 E CB 2.273 31.890 29.700 -0.138 0.000 1.277 179 E HN 0.514 nan 8.360 nan 0.000 0.455 180 D N 0.000 120.586 120.400 0.310 0.000 2.639 180 D HA 0.419 5.055 4.640 -0.006 0.000 0.271 180 D C -1.008 175.530 176.300 0.398 0.000 1.254 180 D CA -0.580 53.673 54.000 0.423 0.000 0.810 180 D CB 0.698 41.676 40.800 0.296 0.000 1.351 180 D HN 0.333 nan 8.370 nan 0.000 0.427 181 I N 0.228 121.043 120.570 0.409 0.000 2.433 181 I HA 0.382 4.548 4.170 -0.006 0.000 0.292 181 I C -0.266 176.059 176.117 0.345 0.000 1.001 181 I CA -0.498 61.011 61.300 0.349 0.000 1.119 181 I CB 1.699 39.883 38.000 0.307 0.000 1.289 181 I HN 0.214 nan 8.210 nan 0.000 0.438 182 Q N 3.737 123.724 119.800 0.312 0.000 2.553 182 Q HA 0.398 4.735 4.340 -0.006 0.000 0.293 182 Q C -1.688 174.496 176.000 0.308 0.000 1.038 182 Q CA -1.036 54.957 55.803 0.316 0.000 0.777 182 Q CB 2.932 31.792 28.738 0.203 0.000 1.487 182 Q HN 0.677 nan 8.270 nan 0.000 0.426 183 D N -1.301 119.299 120.400 0.334 0.000 2.506 183 D HA 0.186 4.822 4.640 -0.006 0.000 0.254 183 D C -0.142 176.290 176.300 0.219 0.000 1.089 183 D CA -0.500 53.666 54.000 0.277 0.000 1.050 183 D CB 0.598 41.598 40.800 0.334 0.000 1.221 183 D HN 0.274 nan 8.370 nan 0.000 0.589 184 D N -0.792 119.743 120.400 0.225 0.000 2.310 184 D HA -0.070 4.566 4.640 -0.006 0.000 0.212 184 D C 0.419 176.803 176.300 0.140 0.000 0.965 184 D CA 0.811 54.915 54.000 0.174 0.000 0.879 184 D CB 0.128 41.035 40.800 0.177 0.000 0.921 184 D HN 0.524 nan 8.370 nan 0.000 0.510 185 E N -0.453 119.837 120.200 0.150 0.000 2.437 185 E HA 0.298 4.645 4.350 -0.006 0.000 0.195 185 E C 0.863 177.515 176.600 0.087 0.000 1.029 185 E CA -0.060 56.407 56.400 0.113 0.000 0.948 185 E CB 0.667 30.438 29.700 0.118 0.000 1.082 185 E HN 0.177 nan 8.360 nan 0.000 0.456 186 G N 1.699 110.552 108.800 0.089 0.000 2.157 186 G HA2 -0.256 3.701 3.960 -0.006 0.000 0.248 186 G HA3 -0.256 3.701 3.960 -0.006 0.000 0.248 186 G C 0.457 175.367 174.900 0.018 0.000 0.979 186 G CA 0.388 45.522 45.100 0.057 0.000 0.650 186 G HN 0.262 nan 8.290 nan 0.000 0.529 187 T N 1.801 116.355 114.554 -0.001 0.000 2.869 187 T HA 0.527 4.874 4.350 -0.006 0.000 0.295 187 T C 0.403 174.985 174.700 -0.198 0.000 0.987 187 T CA 0.650 62.652 62.100 -0.163 0.000 1.109 187 T CB 1.438 70.119 68.868 -0.312 0.000 0.932 187 T HN 0.203 nan 8.240 nan 0.000 0.518 188 T N 3.338 117.750 114.554 -0.237 0.000 2.767 188 T HA 0.331 4.677 4.350 -0.006 0.000 0.284 188 T C 0.064 174.603 174.700 -0.268 0.000 0.973 188 T CA -0.440 61.587 62.100 -0.121 0.000 0.996 188 T CB 0.714 69.569 68.868 -0.022 0.000 0.927 188 T HN 0.575 nan 8.240 nan 0.000 0.456 189 Y N 1.330 121.655 120.300 0.041 0.000 2.507 189 Y HA 0.593 5.140 4.550 -0.004 0.000 0.263 189 Y C 1.157 177.065 175.900 0.014 0.000 1.093 189 Y CA -0.191 57.923 58.100 0.024 0.000 1.285 189 Y CB 0.697 39.170 38.460 0.021 0.000 1.115 189 Y HN 0.772 nan 8.280 nan 0.000 0.533 190 A N -0.220 122.697 122.820 0.161 0.000 2.590 190 A HA 0.821 5.137 4.320 -0.006 0.000 0.294 190 A C -1.699 175.919 177.584 0.057 0.000 1.046 190 A CA -0.174 51.855 52.037 -0.013 0.000 0.684 190 A CB 0.392 19.348 19.000 -0.073 0.000 1.279 190 A HN 0.181 nan 8.150 nan 0.000 0.415 191 A N 0.913 123.636 122.820 -0.162 0.000 2.520 191 A HA 0.759 5.075 4.320 -0.006 0.000 0.298 191 A C -1.516 175.986 177.584 -0.137 0.000 1.051 191 A CA -0.332 51.747 52.037 0.071 0.000 0.690 191 A CB 1.042 20.076 19.000 0.057 0.000 1.281 191 A HN 0.984 nan 8.150 nan 0.000 0.402 192 W N 2.976 124.233 121.300 -0.072 0.000 2.632 192 W HA 0.640 5.297 4.660 -0.005 0.000 0.328 192 W C -0.403 176.115 176.519 -0.003 0.000 1.044 192 W CA -0.552 56.717 57.345 -0.128 0.000 1.225 192 W CB 2.043 31.325 29.460 -0.296 0.000 1.396 192 W HN 0.797 nan 8.180 nan 0.000 0.499 193 M N 2.157 121.905 119.600 0.247 0.000 2.470 193 M HA 0.459 4.935 4.480 -0.006 0.000 0.285 193 M C -1.677 174.876 176.300 0.421 0.000 1.213 193 M CA -0.742 54.725 55.300 0.278 0.000 0.901 193 M CB 2.383 35.078 32.600 0.158 0.000 1.718 193 M HN 0.588 nan 8.290 nan 0.000 0.469 194 H N -0.032 119.210 119.070 0.286 0.000 2.865 194 H HA 0.752 5.305 4.556 -0.006 0.000 0.372 194 H C -0.611 174.721 175.328 0.007 0.000 1.173 194 H CA -0.794 55.370 56.048 0.194 0.000 1.147 194 H CB 1.960 31.769 29.762 0.077 0.000 1.805 194 H HN 0.671 nan 8.280 nan 0.000 0.553 195 R N 1.048 121.436 120.500 -0.186 0.000 2.194 195 R HA 0.041 4.378 4.340 -0.006 0.000 0.194 195 R C 1.271 177.580 176.300 0.015 0.000 0.985 195 R CA 1.013 56.902 56.100 -0.352 0.000 1.104 195 R CB -0.101 29.887 30.300 -0.519 0.000 1.092 195 R HN 0.808 nan 8.270 nan 0.000 0.555 196 K N -0.029 120.447 120.400 0.128 0.000 2.444 196 K HA 0.133 4.449 4.320 -0.006 0.000 0.193 196 K C 0.607 177.279 176.600 0.119 0.000 1.024 196 K CA 0.947 57.295 56.287 0.102 0.000 1.077 196 K CB 0.410 32.941 32.500 0.053 0.000 0.833 196 K HN 0.165 nan 8.250 nan 0.000 0.517 197 G N 1.213 110.099 108.800 0.144 0.000 2.141 197 G HA2 -0.276 3.681 3.960 -0.006 0.000 0.231 197 G HA3 -0.276 3.681 3.960 -0.006 0.000 0.231 197 G C 0.167 174.919 174.900 -0.246 0.000 0.984 197 G CA 0.344 45.345 45.100 -0.165 0.000 0.660 197 G HN 0.625 nan 8.290 nan 0.000 0.525 198 T N -3.512 110.938 114.554 -0.173 0.000 2.889 198 T HA 0.671 5.018 4.350 -0.006 0.000 0.278 198 T C 1.448 176.016 174.700 -0.220 0.000 0.995 198 T CA 0.204 62.223 62.100 -0.136 0.000 0.966 198 T CB 1.725 70.604 68.868 0.017 0.000 1.237 198 T HN 0.496 nan 8.240 nan 0.000 0.591 199 V N 1.373 121.193 119.914 -0.156 0.000 2.407 199 V HA 0.045 4.162 4.120 -0.006 0.000 0.248 199 V C 0.966 177.174 176.094 0.189 0.000 1.055 199 V CA 1.963 64.175 62.300 -0.147 0.000 1.049 199 V CB -1.458 30.244 31.823 -0.202 0.000 0.662 199 V HN 1.099 nan 8.190 nan 0.000 0.455 200 H N -3.367 115.709 119.070 0.010 0.000 3.037 200 H HA 0.373 4.926 4.556 -0.005 0.000 0.336 200 H C -0.557 174.814 175.328 0.071 0.000 1.323 200 H CA -1.054 55.049 56.048 0.091 0.000 1.159 200 H CB 0.875 30.681 29.762 0.072 0.000 1.882 200 H HN -0.065 nan 8.280 nan 0.000 0.535 201 D N -0.015 120.505 120.400 0.200 0.000 2.431 201 D HA 0.065 4.702 4.640 -0.006 0.000 0.227 201 D C 0.031 176.393 176.300 0.104 0.000 1.030 201 D CA 0.805 54.872 54.000 0.112 0.000 0.897 201 D CB 1.505 42.501 40.800 0.326 0.000 1.058 201 D HN 0.469 nan 8.370 nan 0.000 0.500 202 T N -0.454 114.203 114.554 0.172 0.000 2.843 202 T HA 0.647 4.993 4.350 -0.006 0.000 0.302 202 T C -1.909 172.791 174.700 0.001 0.000 1.232 202 T CA -0.529 61.618 62.100 0.078 0.000 1.009 202 T CB 2.075 70.992 68.868 0.083 0.000 1.254 202 T HN -0.003 nan 8.240 nan 0.000 0.504 203 A N 2.300 125.043 122.820 -0.128 0.000 2.539 203 A HA 0.838 5.154 4.320 -0.006 0.000 0.296 203 A C -1.816 175.542 177.584 -0.376 0.000 1.073 203 A CA -0.642 51.172 52.037 -0.372 0.000 0.700 203 A CB 1.317 19.897 19.000 -0.700 0.000 1.296 203 A HN 0.759 nan 8.150 nan 0.000 0.405 204 L N 1.467 122.449 121.223 -0.402 0.000 2.333 204 L HA 0.564 4.901 4.340 -0.006 0.000 0.280 204 L C -0.412 176.273 176.870 -0.308 0.000 1.004 204 L CA -0.383 54.286 54.840 -0.284 0.000 0.820 204 L CB 2.165 44.115 42.059 -0.182 0.000 1.247 204 L HN 0.726 nan 8.230 nan 0.000 0.416 205 T N 1.623 116.037 114.554 -0.233 0.000 2.779 205 T HA 0.385 4.731 4.350 -0.006 0.000 0.280 205 T C 0.401 175.066 174.700 -0.057 0.000 0.987 205 T CA -0.525 61.467 62.100 -0.181 0.000 0.966 205 T CB 1.657 70.374 68.868 -0.253 0.000 0.933 205 T HN 0.716 nan 8.240 nan 0.000 0.442 206 G N 1.565 110.364 108.800 -0.001 0.000 2.343 206 G HA2 0.526 4.482 3.960 -0.006 0.000 0.254 206 G HA3 0.526 4.482 3.960 -0.006 0.000 0.254 206 G C 0.237 175.165 174.900 0.047 0.000 1.277 206 G CA 0.040 45.150 45.100 0.017 0.000 0.909 206 G HN 1.010 nan 8.290 nan 0.000 0.502 207 G N 1.669 110.490 108.800 0.034 0.000 2.342 207 G HA2 0.327 4.284 3.960 -0.006 0.000 0.297 207 G HA3 0.327 4.284 3.960 -0.006 0.000 0.297 207 G C -0.980 173.936 174.900 0.027 0.000 1.313 207 G CA -1.113 44.013 45.100 0.043 0.000 0.830 207 G HN 0.608 nan 8.290 nan 0.000 0.506 208 N N 0.262 118.974 118.700 0.020 0.000 2.483 208 N HA 0.535 5.271 4.740 -0.006 0.000 0.264 208 N C 0.421 175.929 175.510 -0.004 0.000 1.197 208 N CA 0.986 54.037 53.050 0.001 0.000 0.927 208 N CB 1.515 39.998 38.487 -0.006 0.000 1.065 208 N HN 1.100 nan 8.380 nan 0.000 0.461 209 G N 1.098 109.885 108.800 -0.022 0.000 2.663 209 G HA2 0.459 4.415 3.960 -0.006 0.000 0.299 209 G HA3 0.459 4.415 3.960 -0.006 0.000 0.299 209 G C -3.204 171.621 174.900 -0.124 0.000 1.372 209 G CA -0.860 44.212 45.100 -0.047 0.000 0.781 209 G HN 0.269 nan 8.290 nan 0.000 0.491 210 P HA 0.392 nan 4.420 nan 0.000 0.281 210 P C -0.794 176.306 177.300 -0.333 0.000 1.252 210 P CA -0.021 62.772 63.100 -0.512 0.000 0.778 210 P CB 1.214 32.184 31.700 -1.217 0.000 0.895 211 R N 1.818 122.281 120.500 -0.062 0.000 2.740 211 R HA 0.508 4.844 4.340 -0.006 0.000 0.273 211 R C -0.910 175.520 176.300 0.217 0.000 0.998 211 R CA -1.271 54.839 56.100 0.017 0.000 0.900 211 R CB 1.859 32.157 30.300 -0.003 0.000 1.223 211 R HN 0.338 nan 8.270 nan 0.000 0.466 212 L N 3.188 124.497 121.223 0.144 0.000 2.278 212 L HA 0.194 4.531 4.340 -0.006 0.000 0.287 212 L C 1.241 178.130 176.870 0.032 0.000 1.072 212 L CA 0.219 55.130 54.840 0.119 0.000 0.819 212 L CB 0.476 42.561 42.059 0.043 0.000 1.176 212 L HN 0.633 nan 8.230 nan 0.000 0.435 213 H N 5.118 124.146 119.070 -0.069 0.000 2.307 213 H HA 0.027 4.579 4.556 -0.006 0.000 0.303 213 H C -0.310 175.034 175.328 0.026 0.000 1.073 213 H CA 1.774 57.753 56.048 -0.114 0.000 1.338 213 H CB 0.399 30.023 29.762 -0.231 0.000 1.389 213 H HN 0.795 nan 8.280 nan 0.000 0.503 214 H N -3.084 116.074 119.070 0.147 0.000 2.967 214 H HA 0.361 4.913 4.556 -0.006 0.000 0.318 214 H C -1.599 173.823 175.328 0.157 0.000 1.375 214 H CA -0.767 55.383 56.048 0.171 0.000 1.132 214 H CB 0.798 30.754 29.762 0.322 0.000 1.848 214 H HN -0.063 nan 8.280 nan 0.000 0.524 215 V N 0.656 120.734 119.914 0.274 0.000 2.555 215 V HA 0.685 4.802 4.120 -0.006 0.000 0.302 215 V C 0.188 176.308 176.094 0.042 0.000 1.038 215 V CA -0.379 61.992 62.300 0.118 0.000 0.887 215 V CB 1.184 33.085 31.823 0.131 0.000 0.991 215 V HN 0.999 nan 8.190 nan 0.000 0.434 216 A N 4.342 126.938 122.820 -0.374 0.000 2.318 216 A HA 0.909 5.226 4.320 -0.006 0.000 0.324 216 A C -1.141 176.101 177.584 -0.570 0.000 1.170 216 A CA -0.337 51.431 52.037 -0.448 0.000 0.810 216 A CB 0.678 19.008 19.000 -1.117 0.000 1.198 216 A HN 0.609 nan 8.150 nan 0.000 0.484 217 F N 0.897 120.794 119.950 -0.089 0.000 2.507 217 F HA 0.566 5.089 4.527 -0.006 0.000 0.327 217 F C 0.854 176.679 175.800 0.042 0.000 1.068 217 F CA -0.135 57.847 58.000 -0.031 0.000 0.965 217 F CB 2.456 41.462 39.000 0.010 0.000 1.192 217 F HN 0.496 nan 8.300 nan 0.000 0.476 218 S N -0.050 115.797 115.700 0.245 0.000 2.651 218 S HA 0.677 5.143 4.470 -0.006 0.000 0.291 218 S C -0.167 174.519 174.600 0.142 0.000 1.141 218 S CA -0.833 57.504 58.200 0.228 0.000 1.027 218 S CB 1.646 64.972 63.200 0.210 0.000 1.043 218 S HN 0.698 nan 8.310 nan 0.000 0.530 219 T N -1.834 112.782 114.554 0.103 0.000 2.940 219 T HA 0.490 4.836 4.350 -0.006 0.000 0.288 219 T C 0.521 175.246 174.700 0.042 0.000 1.045 219 T CA -0.659 61.445 62.100 0.007 0.000 1.018 219 T CB 0.732 69.596 68.868 -0.005 0.000 1.151 219 T HN 0.609 nan 8.240 nan 0.000 0.529 220 H N 0.009 119.136 119.070 0.095 0.000 2.326 220 H HA 0.194 4.747 4.556 -0.006 0.000 0.301 220 H C 0.707 176.037 175.328 0.004 0.000 1.081 220 H CA 1.035 57.139 56.048 0.092 0.000 1.334 220 H CB 0.329 30.184 29.762 0.156 0.000 1.385 220 H HN 0.578 nan 8.280 nan 0.000 0.504 221 E N -0.603 119.601 120.200 0.008 0.000 2.416 221 E HA 0.178 4.525 4.350 -0.006 0.000 0.273 221 E C 0.105 176.532 176.600 -0.287 0.000 0.935 221 E CA -0.638 55.659 56.400 -0.173 0.000 0.784 221 E CB 2.120 31.652 29.700 -0.279 0.000 1.301 221 E HN 0.096 nan 8.360 nan 0.000 0.454 222 K N 0.323 120.545 120.400 -0.298 0.000 2.097 222 K HA -0.195 4.121 4.320 -0.006 0.000 0.206 222 K C 1.910 178.352 176.600 -0.264 0.000 1.049 222 K CA 1.802 57.822 56.287 -0.445 0.000 0.933 222 K CB -0.307 31.681 32.500 -0.853 0.000 0.717 222 K HN 0.513 nan 8.250 nan 0.000 0.442 223 H N 0.154 119.166 119.070 -0.098 0.000 2.456 223 H HA -0.016 4.537 4.556 -0.006 0.000 0.296 223 H C 1.235 176.572 175.328 0.015 0.000 1.079 223 H CA 1.725 57.755 56.048 -0.030 0.000 1.322 223 H CB -0.617 29.135 29.762 -0.016 0.000 1.388 223 H HN 0.242 nan 8.280 nan 0.000 0.538 224 N N 0.526 119.059 118.700 -0.279 0.000 2.166 224 N HA -0.074 4.662 4.740 -0.006 0.000 0.186 224 N C 1.574 177.076 175.510 -0.014 0.000 1.019 224 N CA 1.717 54.711 53.050 -0.095 0.000 0.856 224 N CB -0.077 38.318 38.487 -0.153 0.000 0.993 224 N HN 0.349 nan 8.380 nan 0.000 0.426 225 I N 0.616 121.206 120.570 0.033 0.000 2.252 225 I HA -0.194 3.972 4.170 -0.006 0.000 0.245 225 I C 1.608 177.795 176.117 0.117 0.000 1.102 225 I CA 0.639 62.004 61.300 0.109 0.000 1.385 225 I CB -0.205 37.944 38.000 0.248 0.000 1.064 225 I HN 0.138 nan 8.210 nan 0.000 0.414 226 I N 0.721 121.383 120.570 0.153 0.000 2.208 226 I HA -0.304 3.862 4.170 -0.006 0.000 0.245 226 I C 2.610 178.772 176.117 0.074 0.000 1.097 226 I CA 1.632 63.009 61.300 0.130 0.000 1.363 226 I CB -1.445 36.636 38.000 0.133 0.000 1.051 226 I HN 0.352 nan 8.210 nan 0.000 0.413 227 Q N 1.500 121.338 119.800 0.064 0.000 2.124 227 Q HA -0.156 4.181 4.340 -0.006 0.000 0.202 227 Q C 2.131 178.130 176.000 -0.001 0.000 0.977 227 Q CA 1.689 57.511 55.803 0.032 0.000 0.850 227 Q CB -0.474 28.284 28.738 0.033 0.000 0.901 227 Q HN 0.555 nan 8.270 nan 0.000 0.429 228 I N -0.378 120.185 120.570 -0.012 0.000 2.163 228 I HA -0.375 3.791 4.170 -0.006 0.000 0.243 228 I C 2.265 178.370 176.117 -0.020 0.000 1.085 228 I CA 1.070 62.346 61.300 -0.041 0.000 1.347 228 I CB -0.424 37.546 38.000 -0.050 0.000 1.044 228 I HN 0.328 nan 8.210 nan 0.000 0.408 229 C N 0.529 119.833 119.300 0.007 0.000 2.413 229 C HA -0.177 4.280 4.460 -0.006 0.000 0.276 229 C C 2.473 177.470 174.990 0.011 0.000 1.236 229 C CA 0.668 59.695 59.018 0.015 0.000 1.735 229 C CB -1.067 26.690 27.740 0.028 0.000 2.031 229 C HN 0.525 nan 8.230 nan 0.000 0.474 230 D N 0.598 121.006 120.400 0.014 0.000 2.117 230 D HA -0.143 4.494 4.640 -0.006 0.000 0.197 230 D C 2.146 178.445 176.300 -0.002 0.000 0.987 230 D CA 1.205 55.211 54.000 0.010 0.000 0.829 230 D CB -0.472 40.337 40.800 0.014 0.000 0.961 230 D HN 0.551 nan 8.370 nan 0.000 0.460 231 K N 0.158 120.549 120.400 -0.015 0.000 2.057 231 K HA -0.073 4.244 4.320 -0.006 0.000 0.207 231 K C 2.226 178.811 176.600 -0.025 0.000 1.049 231 K CA 0.818 57.088 56.287 -0.029 0.000 0.931 231 K CB -0.036 32.431 32.500 -0.053 0.000 0.714 231 K HN 0.046 nan 8.250 nan 0.000 0.440 232 M N -0.134 119.454 119.600 -0.020 0.000 2.159 232 M HA -0.106 4.370 4.480 -0.006 0.000 0.263 232 M C 2.207 178.510 176.300 0.005 0.000 1.063 232 M CA 1.714 57.013 55.300 -0.003 0.000 1.110 232 M CB -0.407 32.200 32.600 0.012 0.000 1.374 232 M HN 0.392 nan 8.290 nan 0.000 0.411 233 G N 0.010 108.814 108.800 0.005 0.000 2.421 233 G HA2 -0.155 3.802 3.960 -0.006 0.000 0.216 233 G HA3 -0.155 3.802 3.960 -0.006 0.000 0.216 233 G C 1.625 176.527 174.900 0.003 0.000 1.171 233 G CA 0.967 46.071 45.100 0.007 0.000 0.775 233 G HN 0.539 nan 8.290 nan 0.000 0.543 234 A N 0.497 123.316 122.820 -0.001 0.000 1.940 234 A HA 0.097 4.413 4.320 -0.006 0.000 0.219 234 A C 2.296 179.878 177.584 -0.004 0.000 1.176 234 A CA 1.162 53.196 52.037 -0.004 0.000 0.631 234 A CB -0.361 18.634 19.000 -0.008 0.000 0.814 234 A HN 0.360 nan 8.150 nan 0.000 0.446 235 L N -1.643 119.577 121.223 -0.006 0.000 2.599 235 L HA 0.051 4.388 4.340 -0.006 0.000 0.230 235 L C 0.504 177.376 176.870 0.003 0.000 1.141 235 L CA -0.157 54.681 54.840 -0.004 0.000 0.877 235 L CB -0.112 41.942 42.059 -0.008 0.000 1.009 235 L HN 0.294 nan 8.230 nan 0.000 0.447 236 R N 0.951 121.454 120.500 0.004 0.000 3.422 236 R HA -0.176 4.160 4.340 -0.006 0.000 0.267 236 R C 0.357 176.663 176.300 0.010 0.000 1.074 236 R CA 0.996 57.100 56.100 0.006 0.000 0.718 236 R CB -2.259 28.044 30.300 0.004 0.000 1.157 236 R HN 0.600 nan 8.270 nan 0.000 0.440 237 I N -2.927 117.652 120.570 0.016 0.000 3.569 237 I HA 0.164 4.331 4.170 -0.006 0.000 0.334 237 I C 1.432 177.566 176.117 0.029 0.000 1.570 237 I CA 0.081 61.396 61.300 0.025 0.000 1.082 237 I CB 0.889 38.915 38.000 0.043 0.000 1.323 237 I HN 0.025 nan 8.210 nan 0.000 0.489 238 S N 0.706 116.419 115.700 0.021 0.000 2.442 238 S HA -0.224 4.242 4.470 -0.006 0.000 0.236 238 S C 1.548 176.161 174.600 0.021 0.000 1.007 238 S CA 1.344 59.557 58.200 0.022 0.000 0.965 238 S CB -0.594 62.616 63.200 0.016 0.000 0.773 238 S HN 0.736 nan 8.310 nan 0.000 0.504 239 D N 1.617 122.025 120.400 0.014 0.000 2.310 239 D HA -0.143 4.493 4.640 -0.006 0.000 0.212 239 D C 1.544 177.850 176.300 0.010 0.000 0.965 239 D CA 0.553 54.557 54.000 0.006 0.000 0.879 239 D CB -0.366 40.433 40.800 -0.003 0.000 0.921 239 D HN 0.321 nan 8.370 nan 0.000 0.510 240 R N 0.280 120.793 120.500 0.023 0.000 2.310 240 R HA 0.279 4.615 4.340 -0.006 0.000 0.202 240 R C 0.551 176.892 176.300 0.069 0.000 0.933 240 R CA -0.274 55.844 56.100 0.031 0.000 1.054 240 R CB -0.119 30.204 30.300 0.038 0.000 0.985 240 R HN 0.325 nan 8.270 nan 0.000 0.489 241 I N 1.670 122.279 120.570 0.065 0.000 2.363 241 I HA 0.013 4.180 4.170 -0.006 0.000 0.292 241 I C 1.681 177.847 176.117 0.082 0.000 1.075 241 I CA 0.082 61.431 61.300 0.081 0.000 1.333 241 I CB 0.960 38.994 38.000 0.057 0.000 1.415 241 I HN 0.112 nan 8.210 nan 0.000 0.502 242 E N 6.623 126.899 120.200 0.128 0.000 2.060 242 E HA 0.028 4.375 4.350 -0.006 0.000 0.189 242 E C 0.752 177.428 176.600 0.126 0.000 0.974 242 E CA 0.522 56.997 56.400 0.125 0.000 0.808 242 E CB 0.593 30.394 29.700 0.167 0.000 0.768 242 E HN 0.560 nan 8.360 nan 0.000 0.453 243 R N -1.254 119.366 120.500 0.201 0.000 2.566 243 R HA 0.433 4.770 4.340 -0.006 0.000 0.271 243 R C -0.862 175.567 176.300 0.215 0.000 1.071 243 R CA 0.310 56.519 56.100 0.182 0.000 0.915 243 R CB 1.683 32.086 30.300 0.171 0.000 1.228 243 R HN 0.297 nan 8.270 nan 0.000 0.449 244 G N 3.068 111.905 108.800 0.061 0.000 2.549 244 G HA2 -0.121 3.835 3.960 -0.006 0.000 0.404 244 G HA3 -0.121 3.835 3.960 -0.006 0.000 0.404 244 G C -2.728 172.089 174.900 -0.138 0.000 1.292 244 G CA -0.570 44.425 45.100 -0.175 0.000 0.935 244 G HN 0.581 nan 8.290 nan 0.000 0.512 245 P HA 0.589 nan 4.420 nan 0.000 0.274 245 P C 0.409 177.231 177.300 -0.797 0.000 1.237 245 P CA 0.805 63.569 63.100 -0.560 0.000 0.793 245 P CB 1.434 32.942 31.700 -0.321 0.000 0.977 246 G N 0.325 108.102 108.800 -1.705 0.000 2.663 246 G HA2 0.537 4.493 3.960 -0.006 0.000 0.299 246 G HA3 0.537 4.493 3.960 -0.006 0.000 0.299 246 G C -1.598 172.165 174.900 -1.895 0.000 1.372 246 G CA -0.833 43.214 45.100 -1.755 0.000 0.781 246 G HN 0.611 nan 8.290 nan 0.000 0.491 247 R N 0.099 119.588 120.500 -1.684 0.000 2.338 247 R HA 0.496 4.832 4.340 -0.006 0.000 0.317 247 R C -0.542 175.558 176.300 -0.334 0.000 0.968 247 R CA -0.590 55.051 56.100 -0.765 0.000 0.849 247 R CB 0.222 30.149 30.300 -0.622 0.000 1.128 247 R HN 0.535 nan 8.270 nan 0.000 0.448 248 H N 2.384 121.414 119.070 -0.067 0.000 2.629 248 H HA 0.158 4.710 4.556 -0.006 0.000 0.357 248 H C 0.967 176.140 175.328 -0.258 0.000 1.121 248 H CA 0.825 56.763 56.048 -0.184 0.000 1.406 248 H CB 1.743 31.375 29.762 -0.217 0.000 1.456 248 H HN 0.909 nan 8.280 nan 0.000 0.579 249 G N 2.537 111.227 108.800 -0.185 0.000 2.605 249 G HA2 -0.120 3.837 3.960 -0.006 0.000 0.215 249 G HA3 -0.120 3.837 3.960 -0.006 0.000 0.215 249 G C 0.194 174.751 174.900 -0.571 0.000 1.279 249 G CA 0.073 44.922 45.100 -0.419 0.000 0.831 249 G HN 0.466 nan 8.290 nan 0.000 0.560 250 V N 2.002 121.307 119.914 -1.014 0.000 2.539 250 V HA 0.246 4.362 4.120 -0.006 0.000 0.300 250 V C 1.435 177.173 176.094 -0.594 0.000 1.019 250 V CA 1.634 63.402 62.300 -0.887 0.000 1.160 250 V CB 0.332 31.286 31.823 -1.448 0.000 0.901 250 V HN 1.424 nan 8.190 nan 0.000 0.481 251 S N 3.157 118.662 115.700 -0.325 0.000 1.860 251 S HA -0.306 4.161 4.470 -0.006 0.000 0.241 251 S C 0.991 175.619 174.600 0.048 0.000 1.007 251 S CA 1.300 59.417 58.200 -0.139 0.000 1.412 251 S CB -1.753 61.361 63.200 -0.143 0.000 1.757 251 S HN 1.920 nan 8.310 nan 0.000 0.547 252 N N 1.082 119.770 118.700 -0.021 0.000 2.778 252 N HA -0.159 4.577 4.740 -0.006 0.000 0.249 252 N C -0.041 175.445 175.510 -0.039 0.000 1.069 252 N CA 2.054 55.069 53.050 -0.058 0.000 0.831 252 N CB -1.643 36.841 38.487 -0.004 0.000 1.142 252 N HN 1.878 nan 8.380 nan 0.000 0.573 253 A N -0.182 122.604 122.820 -0.057 0.000 2.316 253 A HA 0.529 4.846 4.320 -0.006 0.000 0.284 253 A C -0.002 177.562 177.584 -0.032 0.000 1.115 253 A CA -0.406 51.512 52.037 -0.199 0.000 0.812 253 A CB 0.189 18.669 19.000 -0.866 0.000 1.064 253 A HN 0.310 nan 8.150 nan 0.000 0.489 254 F N 2.385 122.230 119.950 -0.175 0.000 2.412 254 F HA 0.511 5.034 4.527 -0.007 0.000 0.348 254 F C -0.113 175.617 175.800 -0.117 0.000 1.102 254 F CA 0.415 58.321 58.000 -0.157 0.000 1.196 254 F CB 0.488 39.430 39.000 -0.096 0.000 1.144 254 F HN 0.601 nan 8.300 nan 0.000 0.541 255 Y N 4.828 124.698 120.300 -0.718 0.000 2.615 255 Y HA 0.785 5.331 4.550 -0.007 0.000 0.341 255 Y C -2.344 173.237 175.900 -0.531 0.000 1.089 255 Y CA -1.830 55.962 58.100 -0.515 0.000 1.049 255 Y CB 1.290 39.365 38.460 -0.642 0.000 1.296 255 Y HN 0.670 nan 8.280 nan 0.000 0.470 256 L N 2.173 123.269 121.223 -0.211 0.000 2.505 256 L HA 0.616 4.952 4.340 -0.006 0.000 0.259 256 L C -2.389 174.377 176.870 -0.172 0.000 0.952 256 L CA -0.928 53.816 54.840 -0.162 0.000 0.840 256 L CB 2.130 44.128 42.059 -0.102 0.000 1.358 256 L HN 0.721 nan 8.230 nan 0.000 0.409 257 Y N 5.242 125.661 120.300 0.198 0.000 2.341 257 Y HA 0.740 5.286 4.550 -0.006 0.000 0.338 257 Y C 0.171 176.165 175.900 0.157 0.000 0.965 257 Y CA -0.634 57.590 58.100 0.206 0.000 1.108 257 Y CB 1.619 40.258 38.460 0.298 0.000 1.180 257 Y HN 0.585 nan 8.280 nan 0.000 0.458 258 I N 0.822 121.568 120.570 0.293 0.000 3.002 258 I HA 0.726 4.893 4.170 -0.006 0.000 0.310 258 I C -1.647 174.589 176.117 0.197 0.000 1.087 258 I CA -1.364 60.075 61.300 0.233 0.000 1.017 258 I CB 2.579 40.724 38.000 0.241 0.000 1.226 258 I HN 0.413 nan 8.210 nan 0.000 0.443 259 L N 3.323 124.599 121.223 0.088 0.000 2.333 259 L HA 0.420 4.756 4.340 -0.006 0.000 0.280 259 L C -0.434 176.193 176.870 -0.406 0.000 1.004 259 L CA -0.768 54.032 54.840 -0.066 0.000 0.820 259 L CB 1.525 43.542 42.059 -0.070 0.000 1.247 259 L HN 0.706 nan 8.230 nan 0.000 0.416 260 D N 3.871 123.923 120.400 -0.580 0.000 2.414 260 D HA 0.156 4.793 4.640 -0.006 0.000 0.251 260 D C -2.059 173.836 176.300 -0.674 0.000 1.252 260 D CA -1.912 51.341 54.000 -1.245 0.000 0.999 260 D CB 0.614 40.977 40.800 -0.728 0.000 1.093 260 D HN 0.131 nan 8.370 nan 0.000 0.515 261 P HA -0.057 nan 4.420 nan 0.000 0.221 261 P C 0.197 177.365 177.300 -0.219 0.000 1.145 261 P CA 1.132 64.059 63.100 -0.289 0.000 0.795 261 P CB 0.146 31.744 31.700 -0.170 0.000 0.775 262 D N -1.388 118.866 120.400 -0.244 0.000 2.358 262 D HA 0.074 4.710 4.640 -0.006 0.000 0.224 262 D C 0.189 176.252 176.300 -0.395 0.000 1.123 262 D CA -0.055 53.762 54.000 -0.306 0.000 0.833 262 D CB -0.401 40.176 40.800 -0.371 0.000 0.946 262 D HN 0.093 nan 8.370 nan 0.000 0.505 263 N N 1.409 119.930 118.700 -0.299 0.000 2.741 263 N HA -0.156 4.580 4.740 -0.006 0.000 0.251 263 N C -0.491 174.909 175.510 -0.184 0.000 1.112 263 N CA 0.557 53.472 53.050 -0.226 0.000 0.750 263 N CB -1.048 37.331 38.487 -0.180 0.000 1.119 263 N HN 0.467 nan 8.380 nan 0.000 0.561 264 H N 1.054 120.084 119.070 -0.067 0.000 2.929 264 H HA 0.102 4.655 4.556 -0.006 0.000 0.317 264 H C 1.046 176.385 175.328 0.018 0.000 1.031 264 H CA 0.264 56.307 56.048 -0.008 0.000 1.466 264 H CB 0.632 30.433 29.762 0.065 0.000 1.482 264 H HN 0.147 nan 8.280 nan 0.000 0.561 265 R N 3.858 124.455 120.500 0.161 0.000 2.265 265 R HA 0.208 4.545 4.340 -0.006 0.000 0.314 265 R C -0.699 175.785 176.300 0.307 0.000 1.053 265 R CA -0.582 55.623 56.100 0.175 0.000 0.931 265 R CB 0.236 30.574 30.300 0.062 0.000 1.024 265 R HN 0.402 nan 8.270 nan 0.000 0.457 266 I N 3.669 124.440 120.570 0.335 0.000 2.404 266 I HA 0.252 4.419 4.170 -0.006 0.000 0.293 266 I C 0.064 176.365 176.117 0.307 0.000 0.992 266 I CA -0.539 60.987 61.300 0.376 0.000 1.149 266 I CB 1.541 39.798 38.000 0.430 0.000 1.315 266 I HN 0.717 nan 8.210 nan 0.000 0.446 267 E N 6.092 126.432 120.200 0.234 0.000 2.216 267 E HA 0.473 4.819 4.350 -0.006 0.000 0.279 267 E C -1.164 175.493 176.600 0.095 0.000 0.997 267 E CA -0.671 55.728 56.400 -0.001 0.000 0.817 267 E CB 1.380 30.991 29.700 -0.150 0.000 1.096 267 E HN 0.307 nan 8.360 nan 0.000 0.393 268 I N 4.402 125.008 120.570 0.060 0.000 2.377 268 I HA 0.321 4.488 4.170 -0.006 0.000 0.293 268 I C -0.710 175.532 176.117 0.209 0.000 0.987 268 I CA -0.651 60.734 61.300 0.142 0.000 1.185 268 I CB 0.653 38.706 38.000 0.089 0.000 1.341 268 I HN 0.591 nan 8.210 nan 0.000 0.455 269 Y N 4.017 124.380 120.300 0.104 0.000 2.504 269 Y HA 0.603 5.150 4.550 -0.005 0.000 0.344 269 Y C -0.675 175.326 175.900 0.169 0.000 1.023 269 Y CA -0.329 57.868 58.100 0.162 0.000 1.020 269 Y CB 2.166 40.748 38.460 0.203 0.000 1.282 269 Y HN 0.663 nan 8.280 nan 0.000 0.454 270 T N 4.704 119.248 114.554 -0.016 0.000 2.932 270 T HA 0.316 4.662 4.350 -0.006 0.000 0.318 270 T C -1.586 173.053 174.700 -0.101 0.000 1.265 270 T CA -0.302 61.805 62.100 0.013 0.000 1.036 270 T CB 1.294 70.214 68.868 0.086 0.000 1.209 270 T HN 0.824 nan 8.240 nan 0.000 0.484 271 Q N 1.531 121.315 119.800 -0.026 0.000 2.470 271 Q HA -0.135 4.202 4.340 -0.006 0.000 0.290 271 Q C -0.478 175.507 176.000 -0.024 0.000 1.353 271 Q CA 0.928 56.734 55.803 0.004 0.000 0.787 271 Q CB -1.252 27.501 28.738 0.024 0.000 1.158 271 Q HN 0.864 nan 8.270 nan 0.000 0.426 272 D N -0.088 120.279 120.400 -0.055 0.000 2.425 272 D HA 0.337 4.974 4.640 -0.006 0.000 0.274 272 D C 0.304 176.651 176.300 0.079 0.000 1.242 272 D CA -0.001 53.992 54.000 -0.012 0.000 1.060 272 D CB 0.292 41.074 40.800 -0.030 0.000 1.112 272 D HN 0.260 nan 8.370 nan 0.000 0.561 273 Y N -3.634 116.699 120.300 0.056 0.000 2.630 273 Y HA 0.508 5.054 4.550 -0.005 0.000 0.337 273 Y C -0.714 175.239 175.900 0.088 0.000 1.051 273 Y CA -1.976 56.165 58.100 0.068 0.000 1.121 273 Y CB 0.409 38.891 38.460 0.036 0.000 1.299 273 Y HN 0.394 nan 8.280 nan 0.000 0.498 274 Y N 1.616 122.022 120.300 0.176 0.000 2.377 274 Y HA 0.367 4.913 4.550 -0.006 0.000 0.330 274 Y C 0.806 176.753 175.900 0.077 0.000 1.108 274 Y CA 0.513 58.653 58.100 0.066 0.000 1.308 274 Y CB 1.307 39.810 38.460 0.072 0.000 1.216 274 Y HN 0.863 nan 8.280 nan 0.000 0.518 275 T N 0.293 114.381 114.554 -0.776 0.000 3.111 275 T HA 0.204 4.551 4.350 -0.006 0.000 0.284 275 T C 1.455 175.668 174.700 -0.811 0.000 0.983 275 T CA 0.194 61.881 62.100 -0.689 0.000 0.900 275 T CB -0.044 68.373 68.868 -0.751 0.000 1.132 275 T HN 0.747 nan 8.240 nan 0.000 0.531 276 G N 1.208 109.200 108.800 -1.345 0.000 2.509 276 G HA2 0.028 3.984 3.960 -0.006 0.000 0.218 276 G HA3 0.028 3.984 3.960 -0.006 0.000 0.218 276 G C 0.140 174.956 174.900 -0.140 0.000 1.124 276 G CA -0.011 44.772 45.100 -0.529 0.000 0.776 276 G HN 0.450 nan 8.290 nan 0.000 0.547 277 D N 0.429 120.746 120.400 -0.138 0.000 2.382 277 D HA 0.202 4.839 4.640 -0.006 0.000 0.245 277 D C -0.946 175.380 176.300 0.042 0.000 1.120 277 D CA -1.830 52.210 54.000 0.067 0.000 0.890 277 D CB 1.737 42.618 40.800 0.135 0.000 1.201 277 D HN 0.048 nan 8.370 nan 0.000 0.433 278 P HA -0.094 nan 4.420 nan 0.000 0.223 278 P C 0.193 177.520 177.300 0.045 0.000 1.151 278 P CA 0.838 63.966 63.100 0.045 0.000 0.787 278 P CB 0.295 32.015 31.700 0.033 0.000 0.788 279 D N -1.458 118.969 120.400 0.046 0.000 2.427 279 D HA 0.005 4.642 4.640 -0.006 0.000 0.224 279 D C 0.198 176.524 176.300 0.044 0.000 1.157 279 D CA -0.930 53.095 54.000 0.042 0.000 0.828 279 D CB -1.572 39.250 40.800 0.036 0.000 0.974 279 D HN -0.037 nan 8.370 nan 0.000 0.498 280 N N 2.130 120.858 118.700 0.047 0.000 2.301 280 N HA -0.011 4.726 4.740 -0.006 0.000 0.267 280 N C -2.309 173.232 175.510 0.051 0.000 1.304 280 N CA -0.544 52.533 53.050 0.044 0.000 0.851 280 N CB 0.394 38.897 38.487 0.026 0.000 1.070 280 N HN -0.029 nan 8.380 nan 0.000 0.483 281 P HA 0.087 nan 4.420 nan 0.000 0.271 281 P C -0.594 176.729 177.300 0.040 0.000 1.226 281 P CA -0.299 62.816 63.100 0.025 0.000 0.765 281 P CB 0.496 32.193 31.700 -0.005 0.000 0.835 282 T N 1.128 115.710 114.554 0.046 0.000 2.899 282 T HA 0.563 4.909 4.350 -0.006 0.000 0.295 282 T C 0.164 174.882 174.700 0.031 0.000 1.033 282 T CA -0.576 61.563 62.100 0.064 0.000 1.084 282 T CB 0.385 69.298 68.868 0.074 0.000 0.979 282 T HN 0.169 nan 8.240 nan 0.000 0.532 283 I N 1.705 122.303 120.570 0.046 0.000 2.447 283 I HA 0.313 4.480 4.170 -0.006 0.000 0.287 283 I C -0.119 176.021 176.117 0.037 0.000 1.023 283 I CA -0.770 60.515 61.300 -0.025 0.000 1.083 283 I CB 2.274 40.250 38.000 -0.041 0.000 1.245 283 I HN 0.670 nan 8.210 nan 0.000 0.434 284 T N 4.481 119.021 114.554 -0.022 0.000 2.779 284 T HA 0.428 4.774 4.350 -0.006 0.000 0.280 284 T C -1.044 173.664 174.700 0.013 0.000 0.987 284 T CA -0.372 61.780 62.100 0.087 0.000 0.966 284 T CB 0.657 69.578 68.868 0.089 0.000 0.933 284 T HN 0.274 nan 8.240 nan 0.000 0.442 285 W N 2.344 123.675 121.300 0.052 0.000 2.570 285 W HA 0.456 5.110 4.660 -0.009 0.000 0.337 285 W C 0.627 177.188 176.519 0.071 0.000 1.067 285 W CA -0.882 56.496 57.345 0.055 0.000 1.229 285 W CB 0.687 30.153 29.460 0.010 0.000 1.355 285 W HN 0.470 nan 8.180 nan 0.000 0.555 286 N N 1.339 120.230 118.700 0.318 0.000 2.514 286 N HA 0.018 4.754 4.740 -0.006 0.000 0.277 286 N C 0.719 176.263 175.510 0.057 0.000 1.126 286 N CA -0.023 53.160 53.050 0.222 0.000 0.978 286 N CB 1.892 40.575 38.487 0.327 0.000 1.106 286 N HN 0.491 nan 8.380 nan 0.000 0.461 287 V N 4.243 124.077 119.914 -0.133 0.000 2.594 287 V HA -0.162 3.954 4.120 -0.006 0.000 0.253 287 V C 1.507 177.220 176.094 -0.635 0.000 1.069 287 V CA 1.598 63.618 62.300 -0.466 0.000 1.082 287 V CB -0.797 30.491 31.823 -0.892 0.000 0.680 287 V HN 0.680 nan 8.190 nan 0.000 0.469 288 H N -0.968 117.907 119.070 -0.324 0.000 2.539 288 H HA 0.141 4.693 4.556 -0.006 0.000 0.267 288 H C 0.559 175.331 175.328 -0.927 0.000 0.982 288 H CA 0.357 56.063 56.048 -0.570 0.000 1.146 288 H CB -0.061 29.340 29.762 -0.603 0.000 1.382 288 H HN 0.432 nan 8.280 nan 0.000 0.577 289 D N 1.425 121.383 120.400 -0.737 0.000 2.344 289 D HA -0.075 4.562 4.640 -0.006 0.000 0.253 289 D C 1.021 177.079 176.300 -0.403 0.000 1.255 289 D CA -0.078 53.401 54.000 -0.868 0.000 0.894 289 D CB 0.342 41.093 40.800 -0.082 0.000 1.067 289 D HN 0.058 nan 8.370 nan 0.000 0.492 290 N N 2.831 121.314 118.700 -0.360 0.000 2.609 290 N HA -0.108 4.629 4.740 -0.006 0.000 0.190 290 N C 0.907 176.384 175.510 -0.054 0.000 1.157 290 N CA 0.824 53.796 53.050 -0.130 0.000 0.918 290 N CB 0.201 38.693 38.487 0.007 0.000 0.978 290 N HN 0.493 nan 8.380 nan 0.000 0.448 291 Q N -0.889 118.907 119.800 -0.006 0.000 2.282 291 Q HA 0.092 4.429 4.340 -0.006 0.000 0.206 291 Q C 1.499 177.529 176.000 0.051 0.000 0.878 291 Q CA -0.196 55.653 55.803 0.076 0.000 0.944 291 Q CB 0.452 29.225 28.738 0.059 0.000 1.100 291 Q HN 0.500 nan 8.270 nan 0.000 0.509 292 R N 0.116 120.526 120.500 -0.149 0.000 2.115 292 R HA 0.009 4.346 4.340 -0.006 0.000 0.226 292 R C 1.637 177.561 176.300 -0.627 0.000 1.100 292 R CA 0.799 56.504 56.100 -0.658 0.000 0.980 292 R CB 0.071 30.129 30.300 -0.403 0.000 0.875 292 R HN 0.050 nan 8.270 nan 0.000 0.445 293 R N 0.034 120.335 120.500 -0.332 0.000 2.121 293 R HA 0.103 4.439 4.340 -0.006 0.000 0.206 293 R C -0.196 175.996 176.300 -0.180 0.000 1.094 293 R CA 0.659 56.588 56.100 -0.285 0.000 1.055 293 R CB 0.181 30.291 30.300 -0.317 0.000 0.964 293 R HN 0.148 nan 8.270 nan 0.000 0.473 294 D N -0.222 120.097 120.400 -0.136 0.000 2.425 294 D HA 0.028 4.665 4.640 -0.006 0.000 0.240 294 D C 0.282 176.579 176.300 -0.006 0.000 1.080 294 D CA -0.436 53.518 54.000 -0.076 0.000 0.836 294 D CB 0.726 41.496 40.800 -0.051 0.000 1.125 294 D HN 0.161 nan 8.370 nan 0.000 0.525 295 W N 4.472 125.609 121.300 -0.272 0.000 2.392 295 W HA -0.124 4.538 4.660 0.003 0.000 0.279 295 W C 0.003 176.582 176.519 0.100 0.000 1.225 295 W CA 0.240 57.520 57.345 -0.108 0.000 1.233 295 W CB 0.127 29.509 29.460 -0.131 0.000 1.122 295 W HN 0.609 nan 8.180 nan 0.000 0.561 296 W N 0.266 121.629 121.300 0.105 0.000 3.256 296 W HA 0.279 4.934 4.660 -0.008 0.000 0.269 296 W C 1.841 178.346 176.519 -0.025 0.000 1.310 296 W CA 0.626 57.965 57.345 -0.010 0.000 1.673 296 W CB -1.373 28.113 29.460 0.043 0.000 1.115 296 W HN 0.211 nan 8.180 nan 0.000 0.686 297 G N 0.879 109.764 108.800 0.142 0.000 2.159 297 G HA2 -0.294 3.663 3.960 -0.006 0.000 0.256 297 G HA3 -0.294 3.663 3.960 -0.006 0.000 0.256 297 G C 0.346 175.280 174.900 0.057 0.000 0.977 297 G CA -0.124 45.024 45.100 0.080 0.000 0.652 297 G HN 0.155 nan 8.290 nan 0.000 0.531 298 N N 1.973 120.728 118.700 0.091 0.000 2.492 298 N HA 0.364 5.100 4.740 -0.006 0.000 0.260 298 N C -2.005 173.506 175.510 0.001 0.000 1.215 298 N CA -0.804 52.288 53.050 0.070 0.000 0.923 298 N CB 1.019 39.574 38.487 0.113 0.000 1.092 298 N HN 0.245 nan 8.380 nan 0.000 0.448 299 P HA 0.067 nan 4.420 nan 0.000 0.275 299 P C -0.461 176.799 177.300 -0.066 0.000 1.228 299 P CA -0.262 62.817 63.100 -0.035 0.000 0.786 299 P CB 0.742 32.445 31.700 0.006 0.000 0.927 300 V N 3.818 123.678 119.914 -0.089 0.000 2.455 300 V HA 0.057 4.174 4.120 -0.006 0.000 0.273 300 V C 1.038 177.075 176.094 -0.095 0.000 1.045 300 V CA -0.576 61.606 62.300 -0.197 0.000 0.976 300 V CB 0.848 32.467 31.823 -0.340 0.000 0.993 300 V HN 0.438 nan 8.190 nan 0.000 0.475 301 V N 4.433 124.284 119.914 -0.103 0.000 2.655 301 V HA 0.191 4.308 4.120 -0.006 0.000 0.300 301 V C -1.405 174.722 176.094 0.055 0.000 1.044 301 V CA -0.824 61.462 62.300 -0.023 0.000 1.095 301 V CB 0.410 32.221 31.823 -0.020 0.000 0.952 301 V HN 0.665 nan 8.190 nan 0.000 0.485 302 P HA -0.120 nan 4.420 nan 0.000 0.218 302 P C 2.024 179.429 177.300 0.174 0.000 1.148 302 P CA 1.945 65.160 63.100 0.191 0.000 0.822 302 P CB -0.021 31.756 31.700 0.129 0.000 0.784 303 S N -2.239 113.520 115.700 0.098 0.000 2.400 303 S HA -0.219 4.248 4.470 -0.006 0.000 0.232 303 S C 1.944 176.576 174.600 0.053 0.000 1.025 303 S CA 0.695 58.930 58.200 0.058 0.000 0.993 303 S CB -1.768 61.444 63.200 0.021 0.000 0.808 303 S HN 0.230 nan 8.310 nan 0.000 0.478 304 W N 1.120 122.345 121.300 -0.125 0.000 2.374 304 W HA -0.027 4.631 4.660 -0.003 0.000 0.288 304 W C 1.553 178.030 176.519 -0.071 0.000 1.218 304 W CA 1.153 58.385 57.345 -0.189 0.000 1.245 304 W CB -0.228 28.992 29.460 -0.400 0.000 1.126 304 W HN 0.320 nan 8.180 nan 0.000 0.545 305 Y N -0.921 119.555 120.300 0.293 0.000 2.475 305 Y HA -0.039 4.507 4.550 -0.007 0.000 0.289 305 Y C 2.731 178.675 175.900 0.073 0.000 1.121 305 Y CA 1.716 59.930 58.100 0.191 0.000 1.257 305 Y CB -0.912 37.651 38.460 0.173 0.000 1.026 305 Y HN 0.006 nan 8.280 nan 0.000 0.555 306 T N -3.800 110.859 114.554 0.175 0.000 3.000 306 T HA 0.129 4.476 4.350 -0.006 0.000 0.248 306 T C 0.414 175.116 174.700 0.004 0.000 1.034 306 T CA 0.030 62.183 62.100 0.088 0.000 1.060 306 T CB 0.174 69.089 68.868 0.079 0.000 0.983 306 T HN -0.147 nan 8.240 nan 0.000 0.482 307 E N 1.505 121.670 120.200 -0.059 0.000 2.191 307 E HA 0.792 5.138 4.350 -0.006 0.000 0.278 307 E C -0.661 175.805 176.600 -0.223 0.000 0.972 307 E CA -0.588 55.743 56.400 -0.115 0.000 0.804 307 E CB 1.889 31.522 29.700 -0.111 0.000 1.110 307 E HN 0.552 nan 8.360 nan 0.000 0.394 308 A N 1.454 124.171 122.820 -0.172 0.000 2.601 308 A HA 0.551 4.868 4.320 -0.006 0.000 0.291 308 A C -0.772 176.759 177.584 -0.088 0.000 1.075 308 A CA -0.719 51.203 52.037 -0.192 0.000 0.671 308 A CB 1.200 20.113 19.000 -0.146 0.000 1.277 308 A HN 0.406 nan 8.150 nan 0.000 0.417 309 S N 0.861 116.542 115.700 -0.032 0.000 2.565 309 S HA 0.346 4.813 4.470 -0.006 0.000 0.274 309 S C 0.156 174.761 174.600 0.008 0.000 1.309 309 S CA -0.433 57.791 58.200 0.040 0.000 1.043 309 S CB 0.641 63.958 63.200 0.194 0.000 0.939 309 S HN 0.562 nan 8.310 nan 0.000 0.504 310 K N 1.215 121.613 120.400 -0.003 0.000 2.336 310 K HA 0.267 4.583 4.320 -0.006 0.000 0.262 310 K C 0.040 176.612 176.600 -0.047 0.000 0.992 310 K CA -0.300 55.963 56.287 -0.039 0.000 0.927 310 K CB 0.256 32.733 32.500 -0.039 0.000 0.956 310 K HN 0.461 nan 8.250 nan 0.000 0.495 311 V N -0.126 119.723 119.914 -0.109 0.000 2.864 311 V HA 0.560 4.677 4.120 -0.006 0.000 0.314 311 V C -0.702 175.313 176.094 -0.131 0.000 1.073 311 V CA -1.132 61.090 62.300 -0.132 0.000 0.956 311 V CB 1.303 32.991 31.823 -0.225 0.000 1.023 311 V HN 0.547 nan 8.190 nan 0.000 0.435 312 L N 2.922 124.078 121.223 -0.111 0.000 2.334 312 L HA 0.599 4.936 4.340 -0.006 0.000 0.275 312 L C 0.026 176.831 176.870 -0.108 0.000 1.036 312 L CA -0.749 54.033 54.840 -0.096 0.000 0.807 312 L CB 1.631 43.646 42.059 -0.072 0.000 1.231 312 L HN 0.983 nan 8.230 nan 0.000 0.438 313 D N 1.082 121.426 120.400 -0.093 0.000 2.447 313 D HA 0.145 4.782 4.640 -0.006 0.000 0.265 313 D C 0.847 177.107 176.300 -0.066 0.000 1.250 313 D CA -0.437 53.511 54.000 -0.086 0.000 1.046 313 D CB 0.734 41.489 40.800 -0.076 0.000 1.095 313 D HN 0.370 nan 8.370 nan 0.000 0.555 314 L N -0.756 120.436 121.223 -0.051 0.000 2.465 314 L HA -0.009 4.328 4.340 -0.006 0.000 0.224 314 L C 0.921 177.790 176.870 -0.002 0.000 1.145 314 L CA 0.760 55.579 54.840 -0.034 0.000 0.834 314 L CB -0.311 41.740 42.059 -0.014 0.000 0.944 314 L HN 0.346 nan 8.230 nan 0.000 0.451 315 D N -0.063 120.333 120.400 -0.008 0.000 2.339 315 D HA 0.072 4.709 4.640 -0.006 0.000 0.217 315 D C 1.610 177.907 176.300 -0.005 0.000 1.050 315 D CA 1.002 55.004 54.000 0.002 0.000 0.856 315 D CB 0.816 41.614 40.800 -0.004 0.000 0.922 315 D HN 0.353 nan 8.370 nan 0.000 0.518 316 G N 1.078 109.867 108.800 -0.019 0.000 2.159 316 G HA2 -0.225 3.731 3.960 -0.006 0.000 0.227 316 G HA3 -0.225 3.731 3.960 -0.006 0.000 0.227 316 G C 0.165 175.047 174.900 -0.030 0.000 0.986 316 G CA -0.462 44.625 45.100 -0.022 0.000 0.651 316 G HN 0.181 nan 8.290 nan 0.000 0.523 317 N N 0.071 118.750 118.700 -0.035 0.000 2.508 317 N HA 0.476 5.213 4.740 -0.006 0.000 0.285 317 N C 0.479 175.956 175.510 -0.055 0.000 1.144 317 N CA -0.334 52.692 53.050 -0.040 0.000 0.978 317 N CB 1.899 40.364 38.487 -0.036 0.000 1.180 317 N HN 0.053 nan 8.380 nan 0.000 0.484 318 V N 2.133 122.014 119.914 -0.055 0.000 2.655 318 V HA -0.031 4.085 4.120 -0.006 0.000 0.300 318 V C 0.813 176.856 176.094 -0.085 0.000 1.044 318 V CA -0.145 62.113 62.300 -0.070 0.000 1.095 318 V CB 0.526 32.313 31.823 -0.060 0.000 0.952 318 V HN 0.451 nan 8.190 nan 0.000 0.485 319 Q N 3.128 122.858 119.800 -0.116 0.000 2.332 319 Q HA 0.155 4.492 4.340 -0.006 0.000 0.263 319 Q C 0.291 176.217 176.000 -0.123 0.000 0.979 319 Q CA 0.053 55.774 55.803 -0.136 0.000 0.885 319 Q CB 0.837 29.453 28.738 -0.204 0.000 1.218 319 Q HN 0.735 nan 8.270 nan 0.000 0.405 320 E N 1.782 121.918 120.200 -0.106 0.000 2.415 320 E HA -0.009 4.338 4.350 -0.006 0.000 0.262 320 E C -0.488 176.050 176.600 -0.103 0.000 1.038 320 E CA -0.411 55.935 56.400 -0.089 0.000 0.921 320 E CB 0.590 30.246 29.700 -0.073 0.000 0.950 320 E HN 0.276 nan 8.360 nan 0.000 0.438 321 I N 4.557 125.076 120.570 -0.084 0.000 2.428 321 I HA 0.193 4.360 4.170 -0.006 0.000 0.289 321 I C 0.317 176.396 176.117 -0.064 0.000 1.019 321 I CA -0.189 61.063 61.300 -0.079 0.000 1.351 321 I CB 0.766 38.729 38.000 -0.061 0.000 1.412 321 I HN 0.381 nan 8.210 nan 0.000 0.513 322 I N 5.590 126.123 120.570 -0.062 0.000 2.404 322 I HA 0.291 4.457 4.170 -0.006 0.000 0.293 322 I C 0.196 176.293 176.117 -0.033 0.000 0.992 322 I CA -0.827 60.445 61.300 -0.047 0.000 1.149 322 I CB 1.501 39.471 38.000 -0.050 0.000 1.315 322 I HN 0.515 nan 8.210 nan 0.000 0.446 323 E N 4.693 124.878 120.200 -0.025 0.000 2.343 323 E HA 0.232 4.578 4.350 -0.006 0.000 0.269 323 E C -0.170 176.422 176.600 -0.014 0.000 1.047 323 E CA -0.620 55.770 56.400 -0.016 0.000 0.874 323 E CB 1.191 30.884 29.700 -0.012 0.000 1.033 323 E HN 0.353 nan 8.360 nan 0.000 0.409 324 R N 1.230 121.726 120.500 -0.007 0.000 2.442 324 R HA 0.029 4.365 4.340 -0.006 0.000 0.291 324 R C 0.652 176.947 176.300 -0.008 0.000 1.069 324 R CA 0.397 56.492 56.100 -0.009 0.000 1.022 324 R CB 0.455 30.754 30.300 -0.002 0.000 0.976 324 R HN 0.702 nan 8.270 nan 0.000 0.443 325 T N -0.718 113.827 114.554 -0.015 0.000 3.015 325 T HA 0.088 4.434 4.350 -0.006 0.000 0.250 325 T C 0.383 175.073 174.700 -0.016 0.000 1.057 325 T CA -0.256 61.838 62.100 -0.011 0.000 1.066 325 T CB 0.191 69.052 68.868 -0.012 0.000 0.959 325 T HN 0.445 nan 8.240 nan 0.000 0.488 326 D N 2.633 123.012 120.400 -0.035 0.000 2.361 326 D HA 0.193 4.829 4.640 -0.006 0.000 0.239 326 D C -0.039 176.239 176.300 -0.037 0.000 1.200 326 D CA -0.102 53.862 54.000 -0.060 0.000 0.915 326 D CB 0.299 41.024 40.800 -0.126 0.000 1.170 326 D HN 0.223 nan 8.370 nan 0.000 0.444 327 D N -0.314 120.068 120.400 -0.028 0.000 2.449 327 D HA -0.023 4.614 4.640 -0.006 0.000 0.236 327 D C 0.125 176.512 176.300 0.145 0.000 1.149 327 D CA 0.426 54.473 54.000 0.078 0.000 0.878 327 D CB 0.433 41.341 40.800 0.180 0.000 1.198 327 D HN 0.048 nan 8.370 nan 0.000 0.446 328 S N 0.840 116.624 115.700 0.139 0.000 2.475 328 S HA 0.053 4.519 4.470 -0.006 0.000 0.281 328 S C 1.087 175.716 174.600 0.048 0.000 1.198 328 S CA -0.610 57.646 58.200 0.094 0.000 1.063 328 S CB 1.160 64.371 63.200 0.019 0.000 0.972 328 S HN 0.438 nan 8.310 nan 0.000 0.486 329 E N 3.860 124.047 120.200 -0.021 0.000 2.058 329 E HA -0.174 4.173 4.350 -0.006 0.000 0.194 329 E C 1.848 178.086 176.600 -0.604 0.000 0.997 329 E CA 1.468 57.634 56.400 -0.390 0.000 0.801 329 E CB -0.189 29.312 29.700 -0.332 0.000 0.746 329 E HN 0.851 nan 8.360 nan 0.000 0.450 330 L N 1.018 121.742 121.223 -0.831 0.000 1.997 330 L HA -0.277 4.060 4.340 -0.006 0.000 0.216 330 L C 2.343 179.066 176.870 -0.245 0.000 1.074 330 L CA 1.856 56.313 54.840 -0.638 0.000 0.763 330 L CB -0.263 41.588 42.059 -0.347 0.000 0.890 330 L HN 0.189 nan 8.230 nan 0.000 0.434 331 E N -0.364 119.752 120.200 -0.140 0.000 2.077 331 E HA -0.187 4.160 4.350 -0.006 0.000 0.193 331 E C 2.139 178.734 176.600 -0.009 0.000 0.989 331 E CA 1.798 58.177 56.400 -0.035 0.000 0.800 331 E CB -0.476 29.230 29.700 0.010 0.000 0.746 331 E HN 0.670 nan 8.360 nan 0.000 0.452 332 V N -0.602 119.285 119.914 -0.046 0.000 3.306 332 V HA -0.014 4.103 4.120 -0.006 0.000 0.264 332 V C 2.003 178.076 176.094 -0.036 0.000 1.149 332 V CA 1.743 64.053 62.300 0.017 0.000 1.143 332 V CB -0.524 31.305 31.823 0.011 0.000 0.767 332 V HN 0.255 nan 8.190 nan 0.000 0.476 333 T N -0.522 113.946 114.554 -0.143 0.000 3.071 333 T HA 0.252 4.599 4.350 -0.006 0.000 0.239 333 T C 1.582 176.264 174.700 -0.030 0.000 0.997 333 T CA 1.044 63.062 62.100 -0.136 0.000 1.134 333 T CB -0.030 68.698 68.868 -0.232 0.000 0.928 333 T HN 0.659 nan 8.240 nan 0.000 0.453 334 I N -0.830 119.728 120.570 -0.020 0.000 4.240 334 I HA 0.586 4.753 4.170 -0.006 0.000 0.331 334 I C 1.038 177.188 176.117 0.056 0.000 1.381 334 I CA -0.908 60.413 61.300 0.035 0.000 1.136 334 I CB 0.074 38.106 38.000 0.053 0.000 1.137 334 I HN 0.230 nan 8.210 nan 0.000 0.411 335 G N 0.859 109.685 108.800 0.043 0.000 2.651 335 G HA2 0.413 4.369 3.960 -0.006 0.000 0.260 335 G HA3 0.413 4.369 3.960 -0.006 0.000 0.260 335 G C 1.022 175.974 174.900 0.086 0.000 1.216 335 G CA 0.121 45.256 45.100 0.058 0.000 0.913 335 G HN 0.290 nan 8.290 nan 0.000 0.535 336 A N -0.677 122.192 122.820 0.082 0.000 1.978 336 A HA -0.038 4.279 4.320 -0.006 0.000 0.220 336 A C 1.603 179.253 177.584 0.111 0.000 1.170 336 A CA 1.902 53.994 52.037 0.091 0.000 0.636 336 A CB -0.098 18.946 19.000 0.074 0.000 0.810 336 A HN 0.480 nan 8.150 nan 0.000 0.448 337 D N -0.598 119.870 120.400 0.114 0.000 2.388 337 D HA 0.232 4.868 4.640 -0.006 0.000 0.221 337 D C 0.794 177.213 176.300 0.198 0.000 1.133 337 D CA 0.483 54.568 54.000 0.141 0.000 0.831 337 D CB 0.180 41.050 40.800 0.117 0.000 0.962 337 D HN 0.374 nan 8.370 nan 0.000 0.502 338 G N 0.589 109.503 108.800 0.190 0.000 2.528 338 G HA2 0.520 4.477 3.960 -0.006 0.000 0.289 338 G HA3 0.520 4.477 3.960 -0.006 0.000 0.289 338 G C -0.535 174.562 174.900 0.329 0.000 1.192 338 G CA -0.464 44.761 45.100 0.207 0.000 0.921 338 G HN 0.105 nan 8.290 nan 0.000 0.512 339 F N -1.059 118.955 119.950 0.106 0.000 2.713 339 F HA 0.792 5.314 4.527 -0.008 0.000 0.311 339 F C -0.485 175.372 175.800 0.096 0.000 1.141 339 F CA -1.103 56.897 58.000 -0.000 0.000 0.939 339 F CB 1.610 40.529 39.000 -0.135 0.000 1.325 339 F HN 0.814 nan 8.300 nan 0.000 0.453 340 S N 1.349 117.081 115.700 0.054 0.000 2.579 340 S HA 0.878 5.345 4.470 -0.006 0.000 0.272 340 S C -1.407 173.295 174.600 0.171 0.000 1.141 340 S CA -0.749 57.428 58.200 -0.037 0.000 0.843 340 S CB 1.833 65.007 63.200 -0.043 0.000 1.122 340 S HN 1.398 nan 8.310 nan 0.000 0.468 341 F N -0.979 119.065 119.950 0.156 0.000 2.593 341 F HA 0.810 5.333 4.527 -0.007 0.000 0.320 341 F C 0.781 176.647 175.800 0.109 0.000 1.060 341 F CA -0.957 57.112 58.000 0.116 0.000 0.940 341 F CB 1.254 40.345 39.000 0.150 0.000 1.268 341 F HN 0.493 nan 8.300 nan 0.000 0.475 342 T N -0.268 114.496 114.554 0.350 0.000 2.953 342 T HA 0.213 4.559 4.350 -0.006 0.000 0.247 342 T C 0.471 175.386 174.700 0.358 0.000 1.029 342 T CA 0.567 62.819 62.100 0.253 0.000 1.144 342 T CB -0.099 68.847 68.868 0.130 0.000 0.870 342 T HN 0.451 nan 8.240 nan 0.000 0.446 343 R N 1.233 121.908 120.500 0.291 0.000 2.393 343 R HA 0.671 5.008 4.340 -0.006 0.000 0.315 343 R C -0.678 175.564 176.300 -0.097 0.000 0.952 343 R CA -0.545 55.637 56.100 0.137 0.000 0.842 343 R CB 1.438 31.765 30.300 0.044 0.000 1.163 343 R HN 0.251 nan 8.270 nan 0.000 0.450 344 A N 1.791 124.366 122.820 -0.407 0.000 2.548 344 A HA 0.367 4.684 4.320 -0.006 0.000 0.247 344 A C 1.385 178.713 177.584 -0.427 0.000 1.067 344 A CA 1.081 52.544 52.037 -0.956 0.000 0.757 344 A CB -0.441 18.149 19.000 -0.683 0.000 0.996 344 A HN 1.012 nan 8.150 nan 0.000 0.504 345 G N 1.752 110.328 108.800 -0.375 0.000 2.225 345 G HA2 -0.224 3.732 3.960 -0.006 0.000 0.254 345 G HA3 -0.224 3.732 3.960 -0.006 0.000 0.254 345 G C 0.080 174.921 174.900 -0.098 0.000 0.988 345 G CA 0.521 45.517 45.100 -0.173 0.000 0.625 345 G HN 1.037 nan 8.290 nan 0.000 0.527 346 D N 0.148 120.498 120.400 -0.083 0.000 2.232 346 D HA 0.538 5.174 4.640 -0.006 0.000 0.242 346 D C 1.226 177.527 176.300 0.002 0.000 1.093 346 D CA -0.458 53.523 54.000 -0.032 0.000 0.845 346 D CB 1.432 42.220 40.800 -0.019 0.000 1.124 346 D HN 0.096 nan 8.370 nan 0.000 0.467 347 E N 2.382 122.583 120.200 0.001 0.000 2.107 347 E HA -0.092 4.255 4.350 -0.006 0.000 0.191 347 E C -0.371 176.228 176.600 -0.001 0.000 0.982 347 E CA 0.725 57.140 56.400 0.024 0.000 0.809 347 E CB 0.014 29.717 29.700 0.006 0.000 0.756 347 E HN 0.457 nan 8.360 nan 0.000 0.459 348 D N -0.172 120.217 120.400 -0.018 0.000 2.458 348 D HA 0.272 4.908 4.640 -0.006 0.000 0.243 348 D C 0.892 177.153 176.300 -0.064 0.000 1.146 348 D CA 1.319 55.296 54.000 -0.038 0.000 0.877 348 D CB 0.708 41.495 40.800 -0.022 0.000 1.176 348 D HN 0.360 nan 8.370 nan 0.000 0.461 349 G N 1.550 110.267 108.800 -0.138 0.000 2.148 349 G HA2 -0.257 3.700 3.960 -0.006 0.000 0.254 349 G HA3 -0.257 3.700 3.960 -0.006 0.000 0.254 349 G C 0.413 175.060 174.900 -0.422 0.000 0.981 349 G CA 0.361 45.331 45.100 -0.217 0.000 0.670 349 G HN 0.498 nan 8.290 nan 0.000 0.528 350 S N -0.849 114.606 115.700 -0.408 0.000 2.651 350 S HA 0.816 5.282 4.470 -0.006 0.000 0.291 350 S C -0.780 173.409 174.600 -0.685 0.000 1.141 350 S CA -0.381 57.597 58.200 -0.370 0.000 1.027 350 S CB 1.113 64.291 63.200 -0.037 0.000 1.043 350 S HN 0.344 nan 8.310 nan 0.000 0.530 351 Y N 0.882 121.129 120.300 -0.088 0.000 2.406 351 Y HA 0.423 4.975 4.550 0.004 0.000 0.340 351 Y C 0.047 175.816 175.900 -0.219 0.000 0.975 351 Y CA -0.774 57.294 58.100 -0.054 0.000 1.056 351 Y CB 1.298 39.762 38.460 0.007 0.000 1.210 351 Y HN 0.597 nan 8.280 nan 0.000 0.448 352 H N 1.493 120.720 119.070 0.261 0.000 2.658 352 H HA 0.407 4.957 4.556 -0.010 0.000 0.337 352 H C 0.746 176.179 175.328 0.175 0.000 1.009 352 H CA -0.404 55.772 56.048 0.213 0.000 1.231 352 H CB 1.953 31.784 29.762 0.116 0.000 1.508 352 H HN 0.954 nan 8.280 nan 0.000 0.517 353 G N 3.275 112.229 108.800 0.257 0.000 2.153 353 G HA2 -0.254 3.703 3.960 -0.006 0.000 0.252 353 G HA3 -0.254 3.703 3.960 -0.006 0.000 0.252 353 G C 0.090 175.080 174.900 0.150 0.000 0.994 353 G CA 0.897 46.106 45.100 0.182 0.000 0.698 353 G HN 0.802 nan 8.290 nan 0.000 0.521 354 Q N -2.109 117.785 119.800 0.157 0.000 2.738 354 Q HA 0.774 5.111 4.340 -0.006 0.000 0.301 354 Q C -0.229 175.824 176.000 0.088 0.000 0.901 354 Q CA -0.503 55.373 55.803 0.123 0.000 0.756 354 Q CB 0.562 29.376 28.738 0.126 0.000 1.463 354 Q HN 1.371 nan 8.270 nan 0.000 0.432 355 A N 1.053 123.899 122.820 0.044 0.000 2.259 355 A HA 0.639 4.955 4.320 -0.006 0.000 0.278 355 A C 0.215 177.624 177.584 -0.293 0.000 1.107 355 A CA 0.049 52.058 52.037 -0.048 0.000 0.828 355 A CB 0.378 19.394 19.000 0.026 0.000 1.111 355 A HN 0.846 nan 8.150 nan 0.000 0.498 356 S N 0.037 115.419 115.700 -0.529 0.000 2.589 356 S HA 0.356 4.822 4.470 -0.006 0.000 0.265 356 S C 0.165 174.494 174.600 -0.452 0.000 1.342 356 S CA 0.205 57.754 58.200 -1.085 0.000 1.005 356 S CB 0.508 63.274 63.200 -0.724 0.000 0.909 356 S HN 0.763 nan 8.310 nan 0.000 0.555 357 K N -0.258 119.921 120.400 -0.368 0.000 3.553 357 K HA -0.178 4.139 4.320 -0.006 0.000 0.303 357 K C 0.911 177.352 176.600 -0.264 0.000 1.327 357 K CA 1.203 57.407 56.287 -0.139 0.000 0.983 357 K CB -2.202 30.287 32.500 -0.019 0.000 1.275 357 K HN 1.928 nan 8.250 nan 0.000 0.453 358 G N -0.099 108.554 108.800 -0.245 0.000 2.168 358 G HA2 -0.201 3.755 3.960 -0.006 0.000 0.197 358 G HA3 -0.201 3.755 3.960 -0.006 0.000 0.197 358 G C -0.150 174.545 174.900 -0.341 0.000 0.997 358 G CA -0.034 44.901 45.100 -0.275 0.000 0.658 358 G HN 0.100 nan 8.290 nan 0.000 0.513 359 F N 1.515 121.453 119.950 -0.020 0.000 2.425 359 F HA 0.681 5.206 4.527 -0.003 0.000 0.331 359 F C 0.815 176.617 175.800 0.004 0.000 1.085 359 F CA -0.542 57.455 58.000 -0.006 0.000 1.028 359 F CB 1.514 40.504 39.000 -0.016 0.000 1.177 359 F HN 0.288 nan 8.300 nan 0.000 0.487 360 K N 1.653 122.188 120.400 0.226 0.000 2.303 360 K HA 0.697 5.013 4.320 -0.006 0.000 0.233 360 K C -1.033 175.641 176.600 0.124 0.000 1.046 360 K CA -0.895 55.480 56.287 0.146 0.000 0.895 360 K CB 1.078 33.645 32.500 0.112 0.000 1.220 360 K HN 0.489 nan 8.250 nan 0.000 0.470 361 L N 1.862 123.139 121.223 0.090 0.000 2.453 361 L HA 0.148 4.484 4.340 -0.006 0.000 0.272 361 L C 1.024 177.928 176.870 0.057 0.000 1.182 361 L CA -0.125 54.755 54.840 0.067 0.000 0.858 361 L CB 0.244 42.342 42.059 0.066 0.000 1.120 361 L HN 0.947 nan 8.230 nan 0.000 0.474 362 G N 0.000 108.822 108.800 0.037 0.000 5.446 362 G HA2 0.000 3.957 3.960 -0.006 0.000 0.244 362 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 362 G CA 0.000 45.117 45.100 0.029 0.000 0.502 362 G HN 0.000 nan 8.290 nan 0.000 0.925