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 3ojj_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 0.000 176.586 176.600 -0.023 0.000 1.382 4 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 4 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 5 I N 4.603 125.164 120.570 -0.015 0.000 2.322 5 I HA 0.328 4.495 4.170 -0.006 0.000 0.292 5 I C -2.020 174.092 176.117 -0.009 0.000 1.060 5 I CA -2.036 59.249 61.300 -0.024 0.000 1.309 5 I CB 0.390 38.376 38.000 -0.023 0.000 1.415 5 I HN 0.005 nan 8.210 nan 0.000 0.492 6 P HA 0.127 nan 4.420 nan 0.000 0.276 6 P C -0.869 176.398 177.300 -0.056 0.000 1.244 6 P CA -0.769 62.307 63.100 -0.039 0.000 0.801 6 P CB 0.971 32.639 31.700 -0.053 0.000 1.006 7 K N 2.711 123.087 120.400 -0.041 0.000 2.349 7 K HA 0.269 4.586 4.320 -0.006 0.000 0.289 7 K C -2.085 174.450 176.600 -0.108 0.000 1.064 7 K CA -1.542 54.717 56.287 -0.047 0.000 0.947 7 K CB -0.383 32.115 32.500 -0.003 0.000 1.007 7 K HN 0.291 nan 8.250 nan 0.000 0.478 8 P HA -0.054 nan 4.420 nan 0.000 0.270 8 P C 0.621 177.851 177.300 -0.117 0.000 1.223 8 P CA -0.496 62.446 63.100 -0.263 0.000 0.785 8 P CB 0.816 32.154 31.700 -0.603 0.000 0.923 9 V N 0.758 120.621 119.914 -0.086 0.000 2.427 9 V HA -0.140 3.977 4.120 -0.006 0.000 0.248 9 V C 1.231 177.320 176.094 -0.010 0.000 1.051 9 V CA 1.752 64.030 62.300 -0.037 0.000 1.048 9 V CB -1.190 30.613 31.823 -0.033 0.000 0.666 9 V HN 0.685 nan 8.190 nan 0.000 0.456 10 A N 2.150 124.961 122.820 -0.016 0.000 2.531 10 A HA 0.313 4.630 4.320 -0.006 0.000 0.236 10 A C -1.952 175.715 177.584 0.139 0.000 1.062 10 A CA -0.716 51.349 52.037 0.046 0.000 0.760 10 A CB -0.541 18.488 19.000 0.049 0.000 0.995 10 A HN 0.326 nan 8.150 nan 0.000 0.501 11 P HA 0.289 nan 4.420 nan 0.000 0.271 11 P C -0.105 177.213 177.300 0.030 0.000 1.216 11 P CA 0.123 63.260 63.100 0.062 0.000 0.776 11 P CB 0.723 32.425 31.700 0.003 0.000 0.881 12 A N 5.805 128.555 122.820 -0.117 0.000 2.445 12 A HA 0.368 4.685 4.320 -0.006 0.000 0.242 12 A C -1.819 175.539 177.584 -0.376 0.000 1.075 12 A CA -1.098 50.608 52.037 -0.551 0.000 0.777 12 A CB -1.174 17.500 19.000 -0.544 0.000 1.013 12 A HN 0.458 nan 8.150 nan 0.000 0.493 13 P HA 0.057 nan 4.420 nan 0.000 0.272 13 P C -0.846 176.311 177.300 -0.237 0.000 1.223 13 P CA -0.155 62.776 63.100 -0.282 0.000 0.784 13 P CB 0.583 32.083 31.700 -0.333 0.000 0.923 14 D N 2.533 122.840 120.400 -0.154 0.000 2.374 14 D HA 0.205 4.841 4.640 -0.006 0.000 0.240 14 D C -0.196 176.038 176.300 -0.110 0.000 1.229 14 D CA -0.244 53.674 54.000 -0.136 0.000 0.895 14 D CB -0.550 40.193 40.800 -0.095 0.000 1.046 14 D HN 0.193 nan 8.370 nan 0.000 0.498 15 I N 4.771 125.242 120.570 -0.165 0.000 2.365 15 I HA 0.073 4.239 4.170 -0.006 0.000 0.291 15 I C 1.540 177.574 176.117 -0.139 0.000 1.004 15 I CA -0.580 60.642 61.300 -0.130 0.000 1.311 15 I CB 1.644 39.492 38.000 -0.252 0.000 1.401 15 I HN 0.319 nan 8.210 nan 0.000 0.491 16 L N 5.965 127.154 121.223 -0.057 0.000 2.102 16 L HA 0.172 4.509 4.340 -0.006 0.000 0.202 16 L C 0.646 177.496 176.870 -0.034 0.000 1.076 16 L CA 0.711 55.528 54.840 -0.038 0.000 0.761 16 L CB -0.168 41.890 42.059 -0.002 0.000 0.921 16 L HN 0.690 nan 8.230 nan 0.000 0.444 17 R N -1.508 118.995 120.500 0.005 0.000 2.828 17 R HA 0.290 4.626 4.340 -0.006 0.000 0.280 17 R C -0.834 175.532 176.300 0.109 0.000 1.020 17 R CA -0.846 55.274 56.100 0.033 0.000 0.855 17 R CB 0.196 30.486 30.300 -0.016 0.000 1.278 17 R HN 0.045 nan 8.270 nan 0.000 0.495 18 C N 0.013 119.322 119.300 0.015 0.000 2.679 18 C HA 0.717 5.174 4.460 -0.006 0.000 0.417 18 C C 1.255 176.086 174.990 -0.265 0.000 1.302 18 C CA 0.390 59.203 59.018 -0.343 0.000 1.973 18 C CB 0.229 27.421 27.740 -0.913 0.000 2.715 18 C HN 0.950 nan 8.230 nan 0.000 0.628 19 A N 2.383 125.087 122.820 -0.193 0.000 1.917 19 A HA 0.595 4.911 4.320 -0.006 0.000 0.200 19 A C 0.208 177.887 177.584 0.158 0.000 1.671 19 A CA 0.645 52.698 52.037 0.026 0.000 1.034 19 A CB 0.091 19.245 19.000 0.257 0.000 1.057 19 A HN 1.736 nan 8.150 nan 0.000 0.507 20 Y N -3.045 117.299 120.300 0.073 0.000 2.641 20 Y HA 0.716 5.262 4.550 -0.006 0.000 0.333 20 Y C -0.900 175.060 175.900 0.100 0.000 1.174 20 Y CA -1.113 57.053 58.100 0.110 0.000 1.057 20 Y CB 0.533 39.102 38.460 0.182 0.000 1.322 20 Y HN 0.444 nan 8.280 nan 0.000 0.457 21 A N 1.871 124.790 122.820 0.164 0.000 2.365 21 A HA 0.611 4.928 4.320 -0.006 0.000 0.318 21 A C -1.258 176.365 177.584 0.066 0.000 1.091 21 A CA -0.793 51.184 52.037 -0.101 0.000 0.763 21 A CB 1.559 20.474 19.000 -0.143 0.000 1.248 21 A HN 0.790 nan 8.150 nan 0.000 0.442 22 E N 2.367 122.539 120.200 -0.047 0.000 2.109 22 E HA 0.523 4.870 4.350 -0.006 0.000 0.278 22 E C -1.430 175.075 176.600 -0.159 0.000 0.954 22 E CA -0.265 56.097 56.400 -0.063 0.000 0.779 22 E CB 0.582 30.272 29.700 -0.017 0.000 1.093 22 E HN 0.618 nan 8.360 nan 0.000 0.401 23 L N 4.683 125.792 121.223 -0.190 0.000 2.307 23 L HA 0.408 4.745 4.340 -0.006 0.000 0.284 23 L C -0.403 176.388 176.870 -0.133 0.000 1.023 23 L CA -1.135 53.556 54.840 -0.249 0.000 0.810 23 L CB 1.796 43.640 42.059 -0.358 0.000 1.231 23 L HN 0.344 nan 8.230 nan 0.000 0.423 24 V N 4.020 123.896 119.914 -0.063 0.000 2.583 24 V HA 0.326 4.442 4.120 -0.006 0.000 0.287 24 V C 0.161 176.323 176.094 0.114 0.000 1.051 24 V CA -0.431 61.873 62.300 0.007 0.000 1.010 24 V CB 1.576 33.405 31.823 0.009 0.000 0.988 24 V HN 0.552 nan 8.190 nan 0.000 0.478 25 V N 1.653 121.609 119.914 0.069 0.000 2.876 25 V HA 0.622 4.738 4.120 -0.006 0.000 0.312 25 V C 0.628 176.740 176.094 0.030 0.000 1.085 25 V CA 0.159 62.508 62.300 0.082 0.000 0.945 25 V CB 1.648 33.523 31.823 0.088 0.000 1.017 25 V HN 0.844 nan 8.190 nan 0.000 0.428 26 T N -1.974 112.586 114.554 0.010 0.000 3.009 26 T HA 0.123 4.470 4.350 -0.006 0.000 0.258 26 T C 0.457 175.156 174.700 -0.001 0.000 1.063 26 T CA 1.237 63.334 62.100 -0.005 0.000 1.139 26 T CB -0.053 68.801 68.868 -0.024 0.000 0.890 26 T HN 0.828 nan 8.240 nan 0.000 0.471 27 D N 0.353 120.755 120.400 0.004 0.000 2.440 27 D HA 0.257 4.894 4.640 -0.006 0.000 0.252 27 D C 0.570 176.884 176.300 0.024 0.000 1.180 27 D CA -0.572 53.433 54.000 0.008 0.000 0.894 27 D CB 1.714 42.514 40.800 -0.000 0.000 1.111 27 D HN 0.017 nan 8.370 nan 0.000 0.544 28 L N 4.391 125.627 121.223 0.023 0.000 2.083 28 L HA -0.027 4.309 4.340 -0.006 0.000 0.209 28 L C 2.213 179.108 176.870 0.041 0.000 1.083 28 L CA 2.185 57.044 54.840 0.030 0.000 0.752 28 L CB -0.413 41.657 42.059 0.017 0.000 0.899 28 L HN 0.536 nan 8.230 nan 0.000 0.433 29 A N -0.866 121.972 122.820 0.030 0.000 1.877 29 A HA -0.234 4.083 4.320 -0.006 0.000 0.216 29 A C 2.350 179.962 177.584 0.045 0.000 1.186 29 A CA 1.902 53.958 52.037 0.031 0.000 0.620 29 A CB -0.457 18.554 19.000 0.018 0.000 0.822 29 A HN 0.443 nan 8.150 nan 0.000 0.443 30 K N -0.103 120.322 120.400 0.041 0.000 2.057 30 K HA -0.069 4.247 4.320 -0.006 0.000 0.206 30 K C 2.361 179.015 176.600 0.089 0.000 1.050 30 K CA 1.455 57.769 56.287 0.046 0.000 0.935 30 K CB -0.187 32.323 32.500 0.017 0.000 0.715 30 K HN 0.440 nan 8.250 nan 0.000 0.439 31 S N 0.847 116.615 115.700 0.114 0.000 2.368 31 S HA -0.142 4.325 4.470 -0.006 0.000 0.225 31 S C 1.877 176.670 174.600 0.322 0.000 1.030 31 S CA 0.997 59.340 58.200 0.237 0.000 0.999 31 S CB -0.167 63.173 63.200 0.232 0.000 0.844 31 S HN 0.292 nan 8.310 nan 0.000 0.459 32 R N 1.779 122.390 120.500 0.185 0.000 2.091 32 R HA -0.122 4.215 4.340 -0.006 0.000 0.238 32 R C 2.330 178.703 176.300 0.122 0.000 1.136 32 R CA 1.466 57.652 56.100 0.144 0.000 0.959 32 R CB -0.466 29.876 30.300 0.070 0.000 0.856 32 R HN 0.460 nan 8.270 nan 0.000 0.437 33 N N -0.158 118.601 118.700 0.098 0.000 2.061 33 N HA -0.241 4.495 4.740 -0.006 0.000 0.193 33 N C 1.778 177.325 175.510 0.060 0.000 1.030 33 N CA 1.646 54.734 53.050 0.063 0.000 0.856 33 N CB -0.186 38.335 38.487 0.057 0.000 1.023 33 N HN 0.183 nan 8.380 nan 0.000 0.424 34 F N 0.698 120.602 119.950 -0.076 0.000 2.084 34 F HA -0.138 4.386 4.527 -0.006 0.000 0.296 34 F C 1.834 177.485 175.800 -0.249 0.000 1.111 34 F CA 1.432 59.307 58.000 -0.209 0.000 1.224 34 F CB -0.599 38.196 39.000 -0.342 0.000 0.991 34 F HN 0.041 nan 8.300 nan 0.000 0.471 35 Y N -0.881 119.462 120.300 0.072 0.000 2.337 35 Y HA -0.074 4.473 4.550 -0.006 0.000 0.293 35 Y C 2.240 178.036 175.900 -0.172 0.000 1.123 35 Y CA 1.329 59.385 58.100 -0.072 0.000 1.201 35 Y CB -0.641 37.844 38.460 0.043 0.000 1.011 35 Y HN -0.084 nan 8.280 nan 0.000 0.545 36 V N -0.757 119.166 119.914 0.015 0.000 2.490 36 V HA -0.122 3.994 4.120 -0.006 0.000 0.238 36 V C 1.630 177.653 176.094 -0.118 0.000 1.056 36 V CA 1.525 63.784 62.300 -0.068 0.000 1.075 36 V CB -0.366 31.438 31.823 -0.031 0.000 0.746 36 V HN 0.204 nan 8.190 nan 0.000 0.479 37 D N 0.375 120.721 120.400 -0.090 0.000 2.123 37 D HA -0.088 4.549 4.640 -0.006 0.000 0.200 37 D C 2.122 178.332 176.300 -0.150 0.000 0.976 37 D CA 1.246 55.187 54.000 -0.098 0.000 0.831 37 D CB -0.044 40.722 40.800 -0.057 0.000 0.974 37 D HN 0.289 nan 8.370 nan 0.000 0.469 38 V N 0.909 120.694 119.914 -0.215 0.000 2.302 38 V HA -0.093 4.024 4.120 -0.006 0.000 0.243 38 V C 2.453 178.341 176.094 -0.344 0.000 1.036 38 V CA 0.998 63.122 62.300 -0.294 0.000 1.020 38 V CB -0.281 31.297 31.823 -0.410 0.000 0.657 38 V HN 0.124 nan 8.190 nan 0.000 0.453 39 L N 0.163 121.127 121.223 -0.432 0.000 2.529 39 L HA 0.328 4.665 4.340 -0.006 0.000 0.223 39 L C 1.717 178.401 176.870 -0.310 0.000 1.113 39 L CA 0.872 55.477 54.840 -0.393 0.000 0.861 39 L CB -0.332 41.443 42.059 -0.474 0.000 1.012 39 L HN 0.606 nan 8.230 nan 0.000 0.461 40 G N 0.907 109.537 108.800 -0.282 0.000 2.143 40 G HA2 -0.272 3.685 3.960 -0.006 0.000 0.248 40 G HA3 -0.272 3.685 3.960 -0.006 0.000 0.248 40 G C 0.228 174.866 174.900 -0.436 0.000 0.991 40 G CA -0.147 44.766 45.100 -0.312 0.000 0.689 40 G HN 0.205 nan 8.290 nan 0.000 0.522 41 L N 0.884 121.902 121.223 -0.340 0.000 2.473 41 L HA 0.342 4.678 4.340 -0.006 0.000 0.268 41 L C 0.978 177.615 176.870 -0.390 0.000 1.215 41 L CA -0.595 54.053 54.840 -0.319 0.000 0.823 41 L CB 0.389 42.330 42.059 -0.196 0.000 1.099 41 L HN 0.191 nan 8.230 nan 0.000 0.483 42 H N 1.262 120.330 119.070 -0.003 0.000 2.489 42 H HA 0.238 4.790 4.556 -0.006 0.000 0.322 42 H C -0.598 174.734 175.328 0.007 0.000 1.091 42 H CA -0.654 55.403 56.048 0.015 0.000 1.291 42 H CB 1.654 31.440 29.762 0.040 0.000 1.436 42 H HN 0.198 nan 8.280 nan 0.000 0.480 43 V N 3.315 123.279 119.914 0.084 0.000 2.470 43 V HA -0.041 4.075 4.120 -0.006 0.000 0.276 43 V C 1.014 177.139 176.094 0.051 0.000 1.040 43 V CA 0.273 62.606 62.300 0.055 0.000 1.008 43 V CB 1.182 33.020 31.823 0.026 0.000 0.990 43 V HN 0.837 nan 8.190 nan 0.000 0.477 44 S N 3.335 119.052 115.700 0.029 0.000 2.470 44 S HA 0.193 4.659 4.470 -0.006 0.000 0.222 44 S C -0.166 174.474 174.600 0.067 0.000 1.024 44 S CA 0.386 58.547 58.200 -0.065 0.000 0.931 44 S CB 0.122 63.095 63.200 -0.377 0.000 0.791 44 S HN 0.733 nan 8.310 nan 0.000 0.513 45 Y N 1.185 121.487 120.300 0.004 0.000 2.573 45 Y HA 0.423 4.970 4.550 -0.006 0.000 0.328 45 Y C -1.823 174.154 175.900 0.128 0.000 1.170 45 Y CA -1.030 57.080 58.100 0.018 0.000 1.078 45 Y CB 0.910 39.289 38.460 -0.136 0.000 1.341 45 Y HN 0.184 nan 8.280 nan 0.000 0.459 46 E N 3.043 122.916 120.200 -0.545 0.000 2.407 46 E HA 0.611 4.957 4.350 -0.006 0.000 0.279 46 E C -2.072 174.281 176.600 -0.413 0.000 1.012 46 E CA -0.913 55.341 56.400 -0.243 0.000 0.800 46 E CB 3.097 32.744 29.700 -0.089 0.000 1.276 46 E HN 0.480 nan 8.360 nan 0.000 0.452 47 D N -0.300 120.035 120.400 -0.109 0.000 2.921 47 D HA 0.040 4.677 4.640 -0.006 0.000 0.329 47 D C 0.508 176.811 176.300 0.005 0.000 1.293 47 D CA -0.316 53.651 54.000 -0.054 0.000 0.964 47 D CB -0.146 40.680 40.800 0.044 0.000 1.435 47 D HN 0.580 nan 8.370 nan 0.000 0.548 48 E N -0.581 119.631 120.200 0.019 0.000 2.347 48 E HA -0.079 4.267 4.350 -0.006 0.000 0.196 48 E C 0.430 177.047 176.600 0.027 0.000 1.008 48 E CA 0.745 57.156 56.400 0.018 0.000 0.852 48 E CB -0.289 29.421 29.700 0.017 0.000 0.783 48 E HN 0.267 nan 8.360 nan 0.000 0.505 49 N N 0.011 118.740 118.700 0.048 0.000 2.463 49 N HA 0.083 4.820 4.740 -0.006 0.000 0.183 49 N C 0.086 175.618 175.510 0.036 0.000 1.064 49 N CA 0.403 53.479 53.050 0.045 0.000 0.879 49 N CB 0.694 39.217 38.487 0.060 0.000 1.148 49 N HN 0.175 nan 8.380 nan 0.000 0.451 50 Q N 0.019 119.861 119.800 0.070 0.000 2.456 50 Q HA 0.592 4.929 4.340 -0.006 0.000 0.284 50 Q C -1.194 174.838 176.000 0.054 0.000 1.061 50 Q CA -0.510 55.304 55.803 0.019 0.000 0.799 50 Q CB 3.104 31.862 28.738 0.033 0.000 1.445 50 Q HN -0.003 nan 8.270 nan 0.000 0.411 51 I N 1.448 121.979 120.570 -0.065 0.000 2.499 51 I HA 0.358 4.524 4.170 -0.006 0.000 0.288 51 I C -1.424 174.622 176.117 -0.119 0.000 1.048 51 I CA -0.689 60.613 61.300 0.003 0.000 1.062 51 I CB 1.299 39.287 38.000 -0.020 0.000 1.238 51 I HN 0.519 nan 8.210 nan 0.000 0.426 52 Y N 6.501 126.784 120.300 -0.028 0.000 2.331 52 Y HA 0.656 5.203 4.550 -0.006 0.000 0.338 52 Y C -0.260 175.613 175.900 -0.046 0.000 0.976 52 Y CA -0.640 57.415 58.100 -0.074 0.000 1.137 52 Y CB 1.372 39.837 38.460 0.008 0.000 1.172 52 Y HN 0.292 nan 8.280 nan 0.000 0.478 53 L N 4.856 126.119 121.223 0.065 0.000 2.370 53 L HA 0.727 5.064 4.340 -0.006 0.000 0.266 53 L C -0.622 176.314 176.870 0.111 0.000 1.002 53 L CA -1.110 53.763 54.840 0.055 0.000 0.818 53 L CB 2.563 44.609 42.059 -0.020 0.000 1.325 53 L HN 0.641 nan 8.230 nan 0.000 0.418 54 R N 0.129 120.696 120.500 0.111 0.000 2.808 54 R HA 0.727 5.063 4.340 -0.006 0.000 0.272 54 R C -0.774 175.637 176.300 0.185 0.000 0.995 54 R CA -0.689 55.496 56.100 0.141 0.000 0.917 54 R CB 1.866 32.214 30.300 0.079 0.000 1.217 54 R HN 0.634 nan 8.270 nan 0.000 0.471 55 S N 0.848 116.673 115.700 0.209 0.000 2.655 55 S HA 0.140 4.606 4.470 -0.006 0.000 0.265 55 S C 0.654 175.417 174.600 0.272 0.000 1.240 55 S CA -0.732 57.616 58.200 0.247 0.000 0.986 55 S CB 0.425 63.794 63.200 0.282 0.000 0.985 55 S HN 0.599 nan 8.310 nan 0.000 0.562 56 F N 1.230 121.256 119.950 0.127 0.000 2.171 56 F HA 0.015 4.538 4.527 -0.006 0.000 0.300 56 F C 2.073 177.904 175.800 0.051 0.000 1.090 56 F CA 1.691 59.721 58.000 0.051 0.000 1.293 56 F CB -0.315 38.746 39.000 0.103 0.000 1.013 56 F HN 0.753 nan 8.300 nan 0.000 0.486 57 E N -0.384 119.905 120.200 0.148 0.000 2.463 57 E HA 0.003 4.349 4.350 -0.006 0.000 0.193 57 E C 0.079 176.708 176.600 0.048 0.000 1.041 57 E CA -0.158 56.282 56.400 0.067 0.000 0.879 57 E CB 0.135 29.932 29.700 0.162 0.000 0.997 57 E HN 0.208 nan 8.360 nan 0.000 0.478 58 E N 0.412 120.636 120.200 0.041 0.000 2.343 58 E HA 0.066 4.413 4.350 -0.006 0.000 0.269 58 E C 0.032 176.637 176.600 0.009 0.000 1.047 58 E CA -0.257 56.146 56.400 0.005 0.000 0.874 58 E CB 0.474 30.163 29.700 -0.019 0.000 1.033 58 E HN 0.121 nan 8.360 nan 0.000 0.409 59 F N 4.083 123.962 119.950 -0.118 0.000 2.712 59 F HA 0.334 4.857 4.527 -0.006 0.000 0.297 59 F C 0.616 176.304 175.800 -0.187 0.000 1.114 59 F CA -0.622 57.279 58.000 -0.166 0.000 1.305 59 F CB -0.471 38.386 39.000 -0.239 0.000 1.086 59 F HN 0.389 nan 8.300 nan 0.000 0.599 60 I N -0.320 119.668 120.570 -0.971 0.000 3.138 60 I HA 0.078 4.245 4.170 -0.006 0.000 0.288 60 I C 2.052 178.026 176.117 -0.238 0.000 1.148 60 I CA -0.301 60.659 61.300 -0.566 0.000 1.315 60 I CB 0.253 37.931 38.000 -0.537 0.000 1.426 60 I HN 0.163 nan 8.210 nan 0.000 0.615 61 H N 2.077 120.983 119.070 -0.273 0.000 2.387 61 H HA -0.099 4.454 4.556 -0.006 0.000 0.299 61 H C -0.132 175.164 175.328 -0.054 0.000 1.090 61 H CA 1.913 57.868 56.048 -0.156 0.000 1.332 61 H CB 0.181 29.850 29.762 -0.155 0.000 1.386 61 H HN 0.817 nan 8.280 nan 0.000 0.516 62 H N -2.996 116.049 119.070 -0.043 0.000 3.003 62 H HA 0.160 4.712 4.556 -0.006 0.000 0.327 62 H C -0.716 174.625 175.328 0.022 0.000 1.353 62 H CA -0.622 55.407 56.048 -0.032 0.000 1.142 62 H CB 0.516 30.299 29.762 0.035 0.000 1.864 62 H HN 0.039 nan 8.280 nan 0.000 0.529 63 N N -0.372 118.480 118.700 0.254 0.000 2.227 63 N HA 0.201 4.938 4.740 -0.006 0.000 0.196 63 N C -0.714 175.023 175.510 0.378 0.000 1.142 63 N CA 0.009 53.239 53.050 0.301 0.000 0.887 63 N CB 1.125 39.801 38.487 0.315 0.000 1.022 63 N HN 0.236 nan 8.380 nan 0.000 0.500 64 L N 0.933 122.330 121.223 0.290 0.000 2.543 64 L HA 0.466 4.803 4.340 -0.006 0.000 0.265 64 L C -1.812 174.987 176.870 -0.118 0.000 0.945 64 L CA -0.767 54.152 54.840 0.132 0.000 0.869 64 L CB 1.945 44.064 42.059 0.101 0.000 1.294 64 L HN -0.295 nan 8.230 nan 0.000 0.405 65 V N 5.824 125.598 119.914 -0.234 0.000 2.409 65 V HA 0.497 4.614 4.120 -0.006 0.000 0.291 65 V C -0.251 175.627 176.094 -0.360 0.000 1.020 65 V CA -0.558 61.427 62.300 -0.525 0.000 0.848 65 V CB 1.638 33.019 31.823 -0.736 0.000 0.990 65 V HN 0.571 nan 8.190 nan 0.000 0.430 66 L N 4.471 125.483 121.223 -0.351 0.000 2.265 66 L HA 0.547 4.883 4.340 -0.006 0.000 0.289 66 L C 0.102 176.857 176.870 -0.193 0.000 1.033 66 L CA -0.044 54.656 54.840 -0.232 0.000 0.814 66 L CB 1.378 43.328 42.059 -0.182 0.000 1.203 66 L HN 0.582 nan 8.230 nan 0.000 0.423 67 T N 2.834 117.305 114.554 -0.139 0.000 2.770 67 T HA 0.196 4.543 4.350 -0.006 0.000 0.283 67 T C -0.059 174.617 174.700 -0.041 0.000 0.988 67 T CA -0.635 61.409 62.100 -0.093 0.000 0.957 67 T CB 1.586 70.401 68.868 -0.089 0.000 0.930 67 T HN 0.407 nan 8.240 nan 0.000 0.443 68 K N 2.321 122.709 120.400 -0.021 0.000 2.451 68 K HA 0.444 4.761 4.320 -0.006 0.000 0.280 68 K C 0.270 176.869 176.600 -0.003 0.000 1.020 68 K CA 0.000 56.285 56.287 -0.004 0.000 1.008 68 K CB 0.057 32.558 32.500 0.003 0.000 0.917 68 K HN 0.844 nan 8.250 nan 0.000 0.478 69 G N 3.348 112.148 108.800 0.000 0.000 2.608 69 G HA2 0.297 4.254 3.960 -0.006 0.000 0.291 69 G HA3 0.297 4.254 3.960 -0.006 0.000 0.291 69 G C -2.482 172.416 174.900 -0.002 0.000 1.425 69 G CA -0.943 44.157 45.100 -0.001 0.000 0.787 69 G HN 0.440 nan 8.290 nan 0.000 0.484 70 P HA 0.115 nan 4.420 nan 0.000 0.222 70 P C 0.208 177.500 177.300 -0.014 0.000 1.153 70 P CA 0.544 63.638 63.100 -0.010 0.000 0.798 70 P CB 0.582 32.276 31.700 -0.010 0.000 0.796 71 V N 0.461 120.369 119.914 -0.011 0.000 2.482 71 V HA 0.518 4.635 4.120 -0.006 0.000 0.295 71 V C 0.045 176.139 176.094 -0.000 0.000 1.026 71 V CA -1.446 60.844 62.300 -0.015 0.000 0.856 71 V CB 1.347 33.158 31.823 -0.019 0.000 1.001 71 V HN 0.065 nan 8.190 nan 0.000 0.424 72 A N 4.039 126.856 122.820 -0.005 0.000 2.520 72 A HA 0.802 5.119 4.320 -0.006 0.000 0.245 72 A C 0.458 178.106 177.584 0.106 0.000 1.072 72 A CA 0.805 52.868 52.037 0.043 0.000 0.761 72 A CB 0.206 19.145 19.000 -0.103 0.000 1.004 72 A HN 1.910 nan 8.150 nan 0.000 0.499 73 A N 1.772 124.722 122.820 0.217 0.000 2.567 73 A HA 0.530 4.847 4.320 -0.006 0.000 0.291 73 A C -1.053 176.532 177.584 0.001 0.000 1.048 73 A CA -0.633 51.484 52.037 0.133 0.000 0.661 73 A CB 0.239 19.251 19.000 0.019 0.000 1.288 73 A HN 1.909 nan 8.150 nan 0.000 0.424 74 L N 0.854 122.039 121.223 -0.064 0.000 2.360 74 L HA 0.511 4.848 4.340 -0.006 0.000 0.276 74 L C 1.047 177.846 176.870 -0.118 0.000 1.121 74 L CA 0.627 55.381 54.840 -0.144 0.000 0.845 74 L CB 0.541 42.529 42.059 -0.118 0.000 1.143 74 L HN 0.865 nan 8.230 nan 0.000 0.452 75 K N 3.829 124.147 120.400 -0.137 0.000 2.244 75 K HA 0.496 4.812 4.320 -0.006 0.000 0.200 75 K C -0.223 176.283 176.600 -0.156 0.000 1.052 75 K CA 0.617 56.831 56.287 -0.122 0.000 0.980 75 K CB 0.416 32.857 32.500 -0.099 0.000 0.838 75 K HN 0.756 nan 8.250 nan 0.000 0.481 76 A N 0.782 123.480 122.820 -0.203 0.000 2.540 76 A HA 0.464 4.781 4.320 -0.006 0.000 0.297 76 A C -1.453 175.868 177.584 -0.438 0.000 1.056 76 A CA -0.721 51.152 52.037 -0.272 0.000 0.700 76 A CB 1.108 19.941 19.000 -0.277 0.000 1.280 76 A HN 0.140 nan 8.150 nan 0.000 0.398 77 M N 2.123 121.409 119.600 -0.523 0.000 2.113 77 M HA 0.547 5.024 4.480 -0.006 0.000 0.352 77 M C 0.199 175.952 176.300 -0.912 0.000 1.170 77 M CA -0.042 54.661 55.300 -0.995 0.000 1.053 77 M CB 1.533 33.450 32.600 -1.140 0.000 1.601 77 M HN 0.917 nan 8.290 nan 0.000 0.459 78 A N 4.419 126.660 122.820 -0.964 0.000 2.318 78 A HA 0.855 5.172 4.320 -0.006 0.000 0.324 78 A C -1.355 175.847 177.584 -0.637 0.000 1.170 78 A CA -0.464 51.126 52.037 -0.745 0.000 0.810 78 A CB 0.558 18.943 19.000 -1.026 0.000 1.198 78 A HN 0.734 nan 8.150 nan 0.000 0.484 79 F N 0.935 120.716 119.950 -0.282 0.000 2.495 79 F HA 0.570 5.093 4.527 -0.006 0.000 0.327 79 F C 0.680 176.294 175.800 -0.311 0.000 1.103 79 F CA -0.488 57.385 58.000 -0.211 0.000 0.949 79 F CB 1.903 40.773 39.000 -0.218 0.000 1.142 79 F HN 0.647 nan 8.300 nan 0.000 0.457 80 R N 2.276 122.632 120.500 -0.241 0.000 2.410 80 R HA 0.658 4.995 4.340 -0.006 0.000 0.288 80 R C -0.878 175.309 176.300 -0.189 0.000 1.051 80 R CA -0.539 55.188 56.100 -0.621 0.000 1.021 80 R CB 1.031 31.004 30.300 -0.545 0.000 1.032 80 R HN 0.640 nan 8.270 nan 0.000 0.481 81 V N 1.561 121.401 119.914 -0.123 0.000 2.994 81 V HA 0.444 4.560 4.120 -0.006 0.000 0.318 81 V C 1.083 177.262 176.094 0.142 0.000 1.085 81 V CA -0.812 61.517 62.300 0.050 0.000 0.998 81 V CB 1.817 33.700 31.823 0.100 0.000 1.063 81 V HN 0.920 nan 8.190 nan 0.000 0.447 82 R N 0.567 121.117 120.500 0.082 0.000 2.115 82 R HA 0.085 4.421 4.340 -0.006 0.000 0.226 82 R C 0.740 177.050 176.300 0.018 0.000 1.100 82 R CA 1.506 57.664 56.100 0.097 0.000 0.980 82 R CB 0.006 30.315 30.300 0.014 0.000 0.875 82 R HN 1.052 nan 8.270 nan 0.000 0.445 83 T N -4.947 109.515 114.554 -0.153 0.000 2.883 83 T HA 0.353 4.699 4.350 -0.006 0.000 0.301 83 T C -2.447 171.996 174.700 -0.428 0.000 1.158 83 T CA -1.927 59.838 62.100 -0.558 0.000 1.007 83 T CB 2.183 70.858 68.868 -0.321 0.000 1.186 83 T HN -0.272 nan 8.240 nan 0.000 0.499 84 P HA -0.105 nan 4.420 nan 0.000 0.216 84 P C 1.060 178.339 177.300 -0.035 0.000 1.154 84 P CA 1.269 64.297 63.100 -0.120 0.000 0.865 84 P CB 0.037 31.672 31.700 -0.109 0.000 0.789 85 E N -0.789 119.361 120.200 -0.084 0.000 2.265 85 E HA -0.151 4.196 4.350 -0.006 0.000 0.196 85 E C 1.593 178.179 176.600 -0.022 0.000 0.996 85 E CA 0.880 57.256 56.400 -0.040 0.000 0.832 85 E CB -0.948 28.718 29.700 -0.056 0.000 0.756 85 E HN 0.349 nan 8.360 nan 0.000 0.491 86 D N -0.288 120.094 120.400 -0.031 0.000 2.310 86 D HA -0.079 4.558 4.640 -0.006 0.000 0.212 86 D C 1.655 177.966 176.300 0.019 0.000 0.965 86 D CA 0.535 54.522 54.000 -0.022 0.000 0.879 86 D CB 0.307 41.091 40.800 -0.027 0.000 0.921 86 D HN 0.096 nan 8.370 nan 0.000 0.510 87 V N 1.458 121.420 119.914 0.080 0.000 2.379 87 V HA -0.188 3.929 4.120 -0.006 0.000 0.245 87 V C 1.978 178.134 176.094 0.103 0.000 1.044 87 V CA 1.439 63.823 62.300 0.139 0.000 1.036 87 V CB -0.304 31.641 31.823 0.204 0.000 0.664 87 V HN 0.025 nan 8.190 nan 0.000 0.453 88 D N 0.331 120.775 120.400 0.074 0.000 2.123 88 D HA -0.167 4.470 4.640 -0.006 0.000 0.196 88 D C 2.239 178.569 176.300 0.050 0.000 0.992 88 D CA 1.304 55.342 54.000 0.063 0.000 0.833 88 D CB -0.165 40.660 40.800 0.043 0.000 0.954 88 D HN 0.434 nan 8.370 nan 0.000 0.455 89 K N 0.670 121.080 120.400 0.018 0.000 2.057 89 K HA -0.033 4.284 4.320 -0.006 0.000 0.207 89 K C 2.175 178.778 176.600 0.005 0.000 1.049 89 K CA 1.115 57.403 56.287 0.002 0.000 0.931 89 K CB -0.099 32.373 32.500 -0.047 0.000 0.714 89 K HN 0.015 nan 8.250 nan 0.000 0.440 90 A N 1.556 124.345 122.820 -0.051 0.000 1.883 90 A HA -0.282 4.034 4.320 -0.006 0.000 0.217 90 A C 2.120 179.808 177.584 0.173 0.000 1.186 90 A CA 1.930 53.921 52.037 -0.077 0.000 0.624 90 A CB -0.553 18.274 19.000 -0.288 0.000 0.822 90 A HN 0.426 nan 8.150 nan 0.000 0.444 91 E N -0.339 119.953 120.200 0.154 0.000 2.051 91 E HA -0.135 4.212 4.350 -0.006 0.000 0.192 91 E C 2.120 178.824 176.600 0.174 0.000 0.991 91 E CA 1.163 57.673 56.400 0.184 0.000 0.799 91 E CB -0.273 29.513 29.700 0.144 0.000 0.748 91 E HN 0.545 nan 8.360 nan 0.000 0.449 92 A N -0.142 122.756 122.820 0.130 0.000 1.969 92 A HA -0.171 4.145 4.320 -0.006 0.000 0.218 92 A C 1.986 179.633 177.584 0.105 0.000 1.169 92 A CA 1.253 53.349 52.037 0.098 0.000 0.635 92 A CB -0.772 18.269 19.000 0.069 0.000 0.810 92 A HN 0.546 nan 8.150 nan 0.000 0.445 93 Y N -1.138 119.150 120.300 -0.020 0.000 2.133 93 Y HA -0.229 4.317 4.550 -0.006 0.000 0.287 93 Y C 2.137 177.956 175.900 -0.135 0.000 1.134 93 Y CA 2.117 60.149 58.100 -0.114 0.000 1.133 93 Y CB -0.368 37.966 38.460 -0.211 0.000 0.987 93 Y HN 0.374 nan 8.280 nan 0.000 0.502 94 Y N 0.202 120.613 120.300 0.186 0.000 2.439 94 Y HA -0.186 4.361 4.550 -0.006 0.000 0.292 94 Y C 2.477 178.401 175.900 0.039 0.000 1.130 94 Y CA 1.426 59.598 58.100 0.120 0.000 1.254 94 Y CB -0.350 38.218 38.460 0.180 0.000 1.000 94 Y HN 0.237 nan 8.280 nan 0.000 0.554 95 Q N -0.042 119.853 119.800 0.160 0.000 2.079 95 Q HA -0.235 4.101 4.340 -0.006 0.000 0.200 95 Q C 2.125 178.132 176.000 0.010 0.000 0.974 95 Q CA 1.603 57.456 55.803 0.082 0.000 0.840 95 Q CB -0.132 28.651 28.738 0.076 0.000 0.898 95 Q HN 0.538 nan 8.270 nan 0.000 0.430 96 E N 0.704 120.878 120.200 -0.044 0.000 2.110 96 E HA -0.171 4.176 4.350 -0.006 0.000 0.193 96 E C 1.786 178.308 176.600 -0.130 0.000 0.988 96 E CA 0.600 56.939 56.400 -0.101 0.000 0.804 96 E CB 0.029 29.635 29.700 -0.156 0.000 0.745 96 E HN 0.317 nan 8.360 nan 0.000 0.458 97 L N -0.559 120.564 121.223 -0.166 0.000 2.456 97 L HA -0.012 4.324 4.340 -0.006 0.000 0.224 97 L C 1.474 178.311 176.870 -0.056 0.000 1.148 97 L CA 0.706 55.460 54.840 -0.143 0.000 0.825 97 L CB -0.187 41.772 42.059 -0.165 0.000 0.937 97 L HN 0.476 nan 8.230 nan 0.000 0.450 98 G N -0.899 107.891 108.800 -0.018 0.000 2.132 98 G HA2 -0.242 3.715 3.960 -0.006 0.000 0.228 98 G HA3 -0.242 3.715 3.960 -0.006 0.000 0.228 98 G C 0.122 175.036 174.900 0.024 0.000 1.000 98 G CA -0.087 45.012 45.100 -0.002 0.000 0.693 98 G HN 0.311 nan 8.290 nan 0.000 0.515 99 C N 0.234 119.578 119.300 0.073 0.000 2.405 99 C HA 0.647 5.104 4.460 -0.006 0.000 0.365 99 C C 1.330 176.369 174.990 0.081 0.000 1.233 99 C CA -0.840 58.233 59.018 0.091 0.000 2.230 99 C CB 0.956 28.818 27.740 0.202 0.000 2.443 99 C HN 0.646 nan 8.230 nan 0.000 0.556 100 R N 1.753 122.280 120.500 0.045 0.000 2.484 100 R HA 0.312 4.649 4.340 -0.006 0.000 0.293 100 R C 0.211 176.544 176.300 0.055 0.000 1.023 100 R CA 0.644 56.768 56.100 0.041 0.000 1.037 100 R CB 0.358 30.668 30.300 0.016 0.000 0.951 100 R HN 0.978 nan 8.270 nan 0.000 0.418 101 T N 0.469 115.070 114.554 0.078 0.000 2.916 101 T HA 0.409 4.756 4.350 -0.006 0.000 0.292 101 T C -0.801 173.972 174.700 0.121 0.000 1.055 101 T CA -0.957 61.203 62.100 0.101 0.000 1.009 101 T CB 2.000 70.950 68.868 0.136 0.000 1.118 101 T HN 0.652 nan 8.240 nan 0.000 0.497 102 E N 0.625 120.928 120.200 0.172 0.000 2.274 102 E HA 0.484 4.830 4.350 -0.006 0.000 0.269 102 E C -1.298 175.511 176.600 0.348 0.000 0.891 102 E CA -0.779 55.770 56.400 0.247 0.000 0.784 102 E CB 1.730 31.620 29.700 0.316 0.000 1.225 102 E HN 0.598 nan 8.360 nan 0.000 0.412 103 R N 3.219 123.855 120.500 0.226 0.000 2.338 103 R HA 0.429 4.765 4.340 -0.006 0.000 0.317 103 R C -1.055 175.272 176.300 0.044 0.000 0.968 103 R CA -0.349 55.864 56.100 0.189 0.000 0.849 103 R CB 0.921 31.304 30.300 0.137 0.000 1.128 103 R HN 0.430 nan 8.270 nan 0.000 0.448 104 R N 4.011 124.479 120.500 -0.054 0.000 2.435 104 R HA 0.198 4.535 4.340 -0.006 0.000 0.308 104 R C 0.138 176.387 176.300 -0.086 0.000 0.975 104 R CA -0.910 55.057 56.100 -0.221 0.000 0.867 104 R CB 1.527 31.432 30.300 -0.659 0.000 1.171 104 R HN 0.428 nan 8.270 nan 0.000 0.470 105 K N 0.650 121.025 120.400 -0.042 0.000 2.211 105 K HA -0.111 4.205 4.320 -0.006 0.000 0.204 105 K C 0.501 177.095 176.600 -0.010 0.000 1.047 105 K CA 1.376 57.663 56.287 0.000 0.000 0.935 105 K CB 0.184 32.686 32.500 0.003 0.000 0.728 105 K HN 0.458 nan 8.250 nan 0.000 0.452 106 D N -0.556 119.809 120.400 -0.058 0.000 2.440 106 D HA 0.204 4.840 4.640 -0.006 0.000 0.216 106 D C 0.192 176.440 176.300 -0.086 0.000 1.150 106 D CA 0.515 54.477 54.000 -0.063 0.000 0.832 106 D CB 0.509 41.267 40.800 -0.071 0.000 0.992 106 D HN 0.207 nan 8.370 nan 0.000 0.502 107 G N 0.278 109.020 108.800 -0.098 0.000 2.730 107 G HA2 -0.269 3.687 3.960 -0.006 0.000 0.686 107 G HA3 -0.269 3.687 3.960 -0.006 0.000 0.686 107 G C 0.107 174.909 174.900 -0.164 0.000 1.343 107 G CA -0.779 44.285 45.100 -0.059 0.000 0.826 107 G HN 0.138 nan 8.290 nan 0.000 0.582 108 F N 0.188 120.157 119.950 0.031 0.000 2.446 108 F HA 0.353 4.877 4.527 -0.005 0.000 0.292 108 F C 1.823 177.637 175.800 0.023 0.000 1.096 108 F CA 1.247 59.268 58.000 0.035 0.000 1.438 108 F CB 0.382 39.417 39.000 0.059 0.000 1.107 108 F HN 0.713 nan 8.300 nan 0.000 0.546 109 V N -2.325 117.705 119.914 0.192 0.000 3.001 109 V HA 0.477 4.593 4.120 -0.006 0.000 0.314 109 V C -0.378 175.736 176.094 0.032 0.000 1.099 109 V CA -1.780 60.602 62.300 0.136 0.000 0.989 109 V CB 1.544 33.423 31.823 0.093 0.000 1.040 109 V HN -0.105 nan 8.190 nan 0.000 0.434 110 K N 1.202 121.583 120.400 -0.031 0.000 2.414 110 K HA 0.475 4.791 4.320 -0.006 0.000 0.272 110 K C 1.216 177.486 176.600 -0.549 0.000 0.993 110 K CA 0.957 56.988 56.287 -0.427 0.000 0.964 110 K CB 0.471 32.454 32.500 -0.862 0.000 0.925 110 K HN 1.628 nan 8.250 nan 0.000 0.487 111 G N 1.431 109.817 108.800 -0.690 0.000 2.184 111 G HA2 -0.222 3.735 3.960 -0.006 0.000 0.264 111 G HA3 -0.222 3.735 3.960 -0.006 0.000 0.264 111 G C 0.022 174.680 174.900 -0.403 0.000 0.975 111 G CA -0.082 44.527 45.100 -0.817 0.000 0.642 111 G HN 0.409 nan 8.290 nan 0.000 0.536 112 I N 0.776 121.173 120.570 -0.287 0.000 2.474 112 I HA 0.610 4.777 4.170 -0.006 0.000 0.294 112 I C 1.227 177.278 176.117 -0.110 0.000 1.005 112 I CA 0.004 61.151 61.300 -0.255 0.000 1.113 112 I CB 1.137 38.938 38.000 -0.330 0.000 1.289 112 I HN 0.103 nan 8.210 nan 0.000 0.436 113 G N 3.460 112.248 108.800 -0.021 0.000 3.022 113 G HA2 0.057 4.014 3.960 -0.006 0.000 0.157 113 G HA3 0.057 4.014 3.960 -0.006 0.000 0.157 113 G C -0.488 174.474 174.900 0.103 0.000 1.468 113 G CA -0.111 45.010 45.100 0.035 0.000 1.058 113 G HN 0.573 nan 8.290 nan 0.000 0.581 114 D N 0.709 121.194 120.400 0.141 0.000 2.520 114 D HA 0.409 5.045 4.640 -0.006 0.000 0.243 114 D C 0.075 176.533 176.300 0.263 0.000 1.160 114 D CA 0.849 54.948 54.000 0.164 0.000 0.877 114 D CB 0.274 41.172 40.800 0.163 0.000 1.150 114 D HN 0.548 nan 8.370 nan 0.000 0.494 115 A N 3.571 126.555 122.820 0.273 0.000 2.549 115 A HA 0.604 4.921 4.320 -0.006 0.000 0.297 115 A C -1.726 176.133 177.584 0.458 0.000 1.061 115 A CA -0.852 51.432 52.037 0.412 0.000 0.690 115 A CB 1.421 20.705 19.000 0.474 0.000 1.287 115 A HN 0.550 nan 8.150 nan 0.000 0.402 116 L N 1.452 122.948 121.223 0.455 0.000 2.333 116 L HA 0.708 5.044 4.340 -0.006 0.000 0.280 116 L C -0.192 176.866 176.870 0.312 0.000 1.004 116 L CA -0.110 54.975 54.840 0.408 0.000 0.820 116 L CB 1.326 43.601 42.059 0.361 0.000 1.247 116 L HN 0.768 nan 8.230 nan 0.000 0.416 117 R N 3.770 124.374 120.500 0.173 0.000 2.604 117 R HA 0.850 5.186 4.340 -0.006 0.000 0.287 117 R C -1.255 175.045 176.300 -0.001 0.000 0.970 117 R CA -0.803 55.248 56.100 -0.082 0.000 0.946 117 R CB 2.173 32.142 30.300 -0.550 0.000 1.127 117 R HN 0.573 nan 8.270 nan 0.000 0.473 118 V N -1.407 118.482 119.914 -0.042 0.000 2.971 118 V HA 0.436 4.553 4.120 -0.006 0.000 0.309 118 V C -0.740 175.298 176.094 -0.093 0.000 1.130 118 V CA -1.081 61.172 62.300 -0.079 0.000 0.964 118 V CB 2.214 33.874 31.823 -0.272 0.000 1.029 118 V HN 0.734 nan 8.190 nan 0.000 0.427 119 E N 3.594 123.751 120.200 -0.072 0.000 1.996 119 E HA 0.263 4.609 4.350 -0.006 0.000 0.280 119 E C -0.643 175.910 176.600 -0.078 0.000 1.092 119 E CA -0.408 55.943 56.400 -0.080 0.000 0.862 119 E CB 0.784 30.444 29.700 -0.067 0.000 1.066 119 E HN 0.915 nan 8.360 nan 0.000 0.396 120 D N 3.488 123.818 120.400 -0.117 0.000 2.398 120 D HA 0.054 4.691 4.640 -0.006 0.000 0.247 120 D C -1.779 174.439 176.300 -0.137 0.000 1.227 120 D CA -2.052 51.900 54.000 -0.080 0.000 0.980 120 D CB 0.697 41.390 40.800 -0.178 0.000 1.106 120 D HN 0.029 nan 8.370 nan 0.000 0.493 121 P HA 0.039 nan 4.420 nan 0.000 0.226 121 P C 0.983 178.135 177.300 -0.246 0.000 1.153 121 P CA 0.879 63.806 63.100 -0.288 0.000 0.777 121 P CB 0.089 31.514 31.700 -0.457 0.000 0.794 122 L N -2.420 118.673 121.223 -0.217 0.000 2.592 122 L HA 0.312 4.649 4.340 -0.006 0.000 0.227 122 L C 1.394 178.206 176.870 -0.096 0.000 1.127 122 L CA 0.538 55.355 54.840 -0.039 0.000 0.884 122 L CB -0.822 41.346 42.059 0.180 0.000 1.065 122 L HN 0.106 nan 8.230 nan 0.000 0.457 123 G N -0.076 108.623 108.800 -0.167 0.000 2.141 123 G HA2 -0.292 3.665 3.960 -0.006 0.000 0.242 123 G HA3 -0.292 3.665 3.960 -0.006 0.000 0.242 123 G C 0.007 174.668 174.900 -0.398 0.000 0.982 123 G CA -0.376 44.554 45.100 -0.283 0.000 0.662 123 G HN 0.191 nan 8.290 nan 0.000 0.527 124 F N 1.610 121.438 119.950 -0.204 0.000 2.399 124 F HA 0.529 5.053 4.527 -0.006 0.000 0.334 124 F C -1.622 174.068 175.800 -0.184 0.000 1.097 124 F CA -2.400 55.486 58.000 -0.189 0.000 1.076 124 F CB 1.766 40.640 39.000 -0.210 0.000 1.162 124 F HN -0.143 nan 8.300 nan 0.000 0.495 125 P HA 0.078 nan 4.420 nan 0.000 0.274 125 P C -1.314 176.044 177.300 0.098 0.000 1.470 125 P CA -0.015 63.081 63.100 -0.006 0.000 1.001 125 P CB -0.025 31.626 31.700 -0.081 0.000 1.332 126 Y N 1.385 121.613 120.300 -0.121 0.000 2.334 126 Y HA 0.385 4.931 4.550 -0.006 0.000 0.328 126 Y C 1.030 176.756 175.900 -0.291 0.000 1.130 126 Y CA -1.394 56.592 58.100 -0.189 0.000 1.163 126 Y CB 1.302 39.714 38.460 -0.080 0.000 1.207 126 Y HN 0.384 nan 8.280 nan 0.000 0.471 127 E N 2.769 122.782 120.200 -0.311 0.000 2.195 127 E HA 0.511 4.858 4.350 -0.006 0.000 0.271 127 E C -1.873 174.491 176.600 -0.395 0.000 0.923 127 E CA -0.550 55.713 56.400 -0.228 0.000 0.790 127 E CB 0.996 30.608 29.700 -0.146 0.000 1.155 127 E HN 0.394 nan 8.360 nan 0.000 0.402 128 F N 4.477 124.575 119.950 0.245 0.000 2.482 128 F HA 0.499 5.022 4.527 -0.006 0.000 0.331 128 F C -0.436 175.569 175.800 0.341 0.000 1.115 128 F CA -0.792 57.355 58.000 0.245 0.000 0.955 128 F CB 1.100 40.213 39.000 0.189 0.000 1.136 128 F HN 0.361 nan 8.300 nan 0.000 0.452 129 F N 1.359 121.497 119.950 0.314 0.000 2.631 129 F HA 0.601 5.125 4.527 -0.006 0.000 0.308 129 F C -0.913 175.058 175.800 0.286 0.000 1.097 129 F CA -1.265 56.901 58.000 0.276 0.000 0.952 129 F CB 1.149 40.283 39.000 0.223 0.000 1.307 129 F HN 0.387 nan 8.300 nan 0.000 0.450 130 F N 0.915 120.967 119.950 0.170 0.000 2.479 130 F HA 0.449 4.973 4.527 -0.006 0.000 0.280 130 F C 0.630 176.631 175.800 0.335 0.000 0.982 130 F CA 0.447 58.502 58.000 0.091 0.000 1.276 130 F CB -0.000 39.052 39.000 0.087 0.000 1.137 130 F HN 0.541 nan 8.300 nan 0.000 0.660 131 E N 1.684 122.065 120.200 0.301 0.000 2.417 131 E HA 0.233 4.579 4.350 -0.006 0.000 0.261 131 E C -0.513 176.160 176.600 0.121 0.000 1.000 131 E CA 0.469 56.949 56.400 0.132 0.000 0.919 131 E CB 0.567 30.397 29.700 0.217 0.000 0.955 131 E HN 0.152 nan 8.360 nan 0.000 0.455 132 T N 1.890 116.454 114.554 0.017 0.000 2.932 132 T HA 0.180 4.527 4.350 -0.006 0.000 0.318 132 T C -0.855 173.876 174.700 0.053 0.000 1.265 132 T CA -0.776 61.322 62.100 -0.002 0.000 1.036 132 T CB 1.398 70.278 68.868 0.019 0.000 1.209 132 T HN 0.277 nan 8.240 nan 0.000 0.484 133 T N 4.498 119.052 114.554 -0.000 0.000 2.752 133 T HA 0.256 4.603 4.350 -0.006 0.000 0.295 133 T C 0.197 175.038 174.700 0.234 0.000 0.923 133 T CA 0.018 62.156 62.100 0.063 0.000 1.112 133 T CB -0.341 68.511 68.868 -0.026 0.000 0.884 133 T HN 0.514 nan 8.240 nan 0.000 0.525 134 H N 1.239 120.354 119.070 0.075 0.000 2.707 134 H HA 0.429 4.981 4.556 -0.006 0.000 0.359 134 H C 0.571 175.963 175.328 0.106 0.000 1.113 134 H CA -0.843 55.285 56.048 0.133 0.000 1.422 134 H CB 0.858 30.732 29.762 0.187 0.000 1.443 134 H HN 0.435 nan 8.280 nan 0.000 0.591 135 V N -0.302 119.731 119.914 0.197 0.000 3.155 135 V HA 0.270 4.386 4.120 -0.006 0.000 0.313 135 V C 0.004 176.151 176.094 0.087 0.000 1.162 135 V CA -1.294 61.070 62.300 0.106 0.000 1.048 135 V CB 1.889 33.727 31.823 0.025 0.000 1.092 135 V HN 0.806 nan 8.190 nan 0.000 0.447 136 E N 1.321 121.547 120.200 0.043 0.000 2.415 136 E HA 0.068 4.414 4.350 -0.006 0.000 0.260 136 E C 0.034 176.633 176.600 -0.003 0.000 1.016 136 E CA -0.218 56.193 56.400 0.019 0.000 0.924 136 E CB 0.483 30.178 29.700 -0.008 0.000 0.961 136 E HN 0.621 nan 8.360 nan 0.000 0.459 137 R N 5.213 125.727 120.500 0.024 0.000 2.296 137 R HA 0.080 4.417 4.340 -0.006 0.000 0.323 137 R C 0.534 176.807 176.300 -0.045 0.000 1.067 137 R CA -0.178 55.938 56.100 0.027 0.000 0.946 137 R CB 0.316 30.656 30.300 0.066 0.000 0.991 137 R HN 0.670 nan 8.270 nan 0.000 0.448 138 L N 5.351 126.429 121.223 -0.241 0.000 2.645 138 L HA 0.013 4.350 4.340 -0.006 0.000 0.234 138 L C 1.786 178.024 176.870 -1.054 0.000 1.165 138 L CA -0.225 54.284 54.840 -0.552 0.000 0.944 138 L CB -0.564 41.109 42.059 -0.643 0.000 1.149 138 L HN 0.725 nan 8.230 nan 0.000 0.446 139 H N -0.202 118.415 119.070 -0.754 0.000 2.489 139 H HA -0.091 4.461 4.556 -0.006 0.000 0.293 139 H C 1.369 176.347 175.328 -0.582 0.000 1.066 139 H CA 1.007 56.641 56.048 -0.690 0.000 1.305 139 H CB -0.074 29.557 29.762 -0.219 0.000 1.386 139 H HN 0.434 nan 8.280 nan 0.000 0.551 140 M N 0.819 119.843 119.600 -0.959 0.000 2.484 140 M HA 0.214 4.690 4.480 -0.006 0.000 0.307 140 M C 0.095 176.127 176.300 -0.447 0.000 1.149 140 M CA -0.173 54.726 55.300 -0.668 0.000 0.972 140 M CB 0.825 33.160 32.600 -0.442 0.000 1.400 140 M HN -0.109 nan 8.290 nan 0.000 0.508 141 R N 0.481 120.715 120.500 -0.443 0.000 4.138 141 R HA 0.117 4.453 4.340 -0.006 0.000 0.206 141 R C -0.039 176.386 176.300 0.208 0.000 1.667 141 R CA 0.032 56.079 56.100 -0.089 0.000 1.481 141 R CB -0.884 29.344 30.300 -0.120 0.000 1.388 141 R HN 0.379 nan 8.270 nan 0.000 0.776 142 Y N 0.498 120.953 120.300 0.259 0.000 2.574 142 Y HA -0.164 4.382 4.550 -0.006 0.000 0.294 142 Y C 1.956 177.969 175.900 0.188 0.000 1.142 142 Y CA 0.981 59.216 58.100 0.225 0.000 1.314 142 Y CB 0.031 38.520 38.460 0.048 0.000 0.991 142 Y HN 0.385 nan 8.280 nan 0.000 0.555 143 D N -0.020 120.543 120.400 0.273 0.000 2.264 143 D HA -0.152 4.485 4.640 -0.006 0.000 0.208 143 D C 1.421 177.837 176.300 0.194 0.000 0.966 143 D CA 1.113 55.228 54.000 0.191 0.000 0.864 143 D CB -0.401 40.477 40.800 0.131 0.000 0.933 143 D HN 0.393 nan 8.370 nan 0.000 0.499 144 L N -1.282 120.093 121.223 0.253 0.000 2.556 144 L HA 0.153 4.489 4.340 -0.006 0.000 0.226 144 L C 0.543 177.561 176.870 0.246 0.000 1.089 144 L CA -0.541 54.458 54.840 0.264 0.000 0.864 144 L CB -0.251 42.006 42.059 0.330 0.000 1.067 144 L HN -0.101 nan 8.230 nan 0.000 0.477 145 Y N 1.928 122.271 120.300 0.071 0.000 2.632 145 Y HA 0.037 4.583 4.550 -0.006 0.000 0.329 145 Y C 0.896 176.751 175.900 -0.075 0.000 1.174 145 Y CA -0.047 57.952 58.100 -0.168 0.000 1.469 145 Y CB 0.707 39.082 38.460 -0.142 0.000 1.242 145 Y HN -0.083 nan 8.280 nan 0.000 0.540 146 S N 4.261 119.679 115.700 -0.470 0.000 2.610 146 S HA 0.493 4.959 4.470 -0.006 0.000 0.273 146 S C 1.096 175.461 174.600 -0.392 0.000 1.274 146 S CA -0.278 57.723 58.200 -0.332 0.000 1.023 146 S CB 1.129 64.143 63.200 -0.310 0.000 0.962 146 S HN 0.967 nan 8.310 nan 0.000 0.523 147 A N 3.123 125.851 122.820 -0.152 0.000 2.070 147 A HA 0.142 4.459 4.320 -0.006 0.000 0.220 147 A C 1.560 179.083 177.584 -0.102 0.000 1.159 147 A CA 1.416 53.422 52.037 -0.053 0.000 0.656 147 A CB -0.885 18.120 19.000 0.008 0.000 0.800 147 A HN 1.085 nan 8.150 nan 0.000 0.453 148 G N -0.655 108.028 108.800 -0.195 0.000 3.805 148 G HA2 0.375 4.332 3.960 -0.006 0.000 0.290 148 G HA3 0.375 4.332 3.960 -0.006 0.000 0.290 148 G C -0.054 174.675 174.900 -0.284 0.000 1.077 148 G CA -0.103 44.881 45.100 -0.193 0.000 0.852 148 G HN 0.366 nan 8.290 nan 0.000 0.531 149 E N 1.040 120.950 120.200 -0.482 0.000 2.480 149 E HA 0.117 4.463 4.350 -0.006 0.000 0.258 149 E C 0.217 176.627 176.600 -0.316 0.000 0.984 149 E CA 0.073 56.137 56.400 -0.560 0.000 0.930 149 E CB 0.241 29.237 29.700 -1.174 0.000 0.936 149 E HN 0.175 nan 8.360 nan 0.000 0.466 150 L N 5.895 126.996 121.223 -0.204 0.000 2.278 150 L HA 0.145 4.482 4.340 -0.006 0.000 0.287 150 L C 1.200 178.091 176.870 0.035 0.000 1.072 150 L CA -0.542 54.250 54.840 -0.080 0.000 0.819 150 L CB 0.850 42.814 42.059 -0.159 0.000 1.176 150 L HN 0.617 nan 8.230 nan 0.000 0.435 151 V N 0.862 120.805 119.914 0.049 0.000 3.085 151 V HA 0.276 4.393 4.120 -0.006 0.000 0.245 151 V C 0.840 177.039 176.094 0.175 0.000 1.114 151 V CA 0.205 62.569 62.300 0.108 0.000 1.108 151 V CB -0.078 31.661 31.823 -0.141 0.000 0.798 151 V HN 0.800 nan 8.190 nan 0.000 0.471 152 R N -0.102 120.507 120.500 0.182 0.000 2.774 152 R HA 0.613 4.950 4.340 -0.006 0.000 0.272 152 R C -1.734 174.664 176.300 0.164 0.000 1.000 152 R CA -0.949 55.244 56.100 0.156 0.000 0.906 152 R CB 2.322 32.678 30.300 0.093 0.000 1.227 152 R HN 0.231 nan 8.270 nan 0.000 0.468 153 L N 1.397 122.627 121.223 0.010 0.000 2.319 153 L HA 0.148 4.485 4.340 -0.006 0.000 0.280 153 L C 0.279 176.949 176.870 -0.334 0.000 1.099 153 L CA 0.768 55.395 54.840 -0.355 0.000 0.828 153 L CB 0.938 42.776 42.059 -0.370 0.000 1.150 153 L HN 0.742 nan 8.230 nan 0.000 0.442 154 D N 2.088 122.219 120.400 -0.449 0.000 2.490 154 D HA 0.088 4.725 4.640 -0.006 0.000 0.244 154 D C -0.246 175.765 176.300 -0.483 0.000 0.979 154 D CA 0.958 54.738 54.000 -0.368 0.000 0.924 154 D CB 0.321 40.943 40.800 -0.297 0.000 1.075 154 D HN 0.758 nan 8.370 nan 0.000 0.488 155 H N -3.119 115.526 119.070 -0.708 0.000 2.950 155 H HA 0.249 4.802 4.556 -0.006 0.000 0.307 155 H C -1.490 173.409 175.328 -0.715 0.000 1.403 155 H CA -0.865 54.707 56.048 -0.793 0.000 1.145 155 H CB -0.156 29.065 29.762 -0.902 0.000 1.844 155 H HN -0.119 nan 8.280 nan 0.000 0.515 156 F N 0.442 120.309 119.950 -0.140 0.000 2.497 156 F HA 0.474 4.998 4.527 -0.006 0.000 0.331 156 F C 0.557 176.281 175.800 -0.127 0.000 1.060 156 F CA -0.879 57.006 58.000 -0.192 0.000 0.989 156 F CB 1.276 40.137 39.000 -0.232 0.000 1.245 156 F HN 0.529 nan 8.300 nan 0.000 0.486 157 N N 0.968 119.599 118.700 -0.115 0.000 2.397 157 N HA 0.233 4.970 4.740 -0.006 0.000 0.291 157 N C -1.881 173.499 175.510 -0.216 0.000 1.065 157 N CA -0.457 52.419 53.050 -0.290 0.000 0.884 157 N CB 1.859 39.926 38.487 -0.699 0.000 1.551 157 N HN 0.708 nan 8.380 nan 0.000 0.487 158 Q N 1.399 121.058 119.800 -0.235 0.000 2.337 158 Q HA 0.491 4.827 4.340 -0.006 0.000 0.266 158 Q C -0.562 175.387 176.000 -0.085 0.000 1.023 158 Q CA -0.977 54.683 55.803 -0.238 0.000 0.829 158 Q CB 2.747 31.079 28.738 -0.678 0.000 1.306 158 Q HN 0.285 nan 8.270 nan 0.000 0.449 159 V N 1.987 121.972 119.914 0.118 0.000 2.406 159 V HA 0.478 4.595 4.120 -0.006 0.000 0.272 159 V C 0.020 176.243 176.094 0.214 0.000 1.043 159 V CA -0.161 62.210 62.300 0.118 0.000 0.915 159 V CB 1.298 33.187 31.823 0.109 0.000 0.988 159 V HN 0.777 nan 8.190 nan 0.000 0.466 160 T N 6.296 120.918 114.554 0.113 0.000 2.923 160 T HA 0.480 4.826 4.350 -0.006 0.000 0.311 160 T C -2.167 172.556 174.700 0.039 0.000 1.183 160 T CA -1.300 60.870 62.100 0.116 0.000 1.020 160 T CB 2.445 71.406 68.868 0.154 0.000 1.165 160 T HN 0.430 nan 8.240 nan 0.000 0.482 161 P HA 0.118 nan 4.420 nan 0.000 0.220 161 P C -0.028 177.261 177.300 -0.018 0.000 1.152 161 P CA 0.805 63.902 63.100 -0.004 0.000 0.812 161 P CB 0.268 31.960 31.700 -0.013 0.000 0.792 162 D N -0.311 120.081 120.400 -0.015 0.000 2.454 162 D HA 0.139 4.775 4.640 -0.006 0.000 0.247 162 D C 1.065 177.354 176.300 -0.018 0.000 1.129 162 D CA -0.630 53.355 54.000 -0.025 0.000 0.877 162 D CB 1.340 42.127 40.800 -0.022 0.000 1.082 162 D HN -0.315 nan 8.370 nan 0.000 0.537 163 V N 5.112 125.006 119.914 -0.033 0.000 2.323 163 V HA -0.055 4.061 4.120 -0.006 0.000 0.244 163 V C -0.875 175.214 176.094 -0.009 0.000 1.041 163 V CA 1.228 63.511 62.300 -0.028 0.000 1.025 163 V CB -1.029 30.768 31.823 -0.042 0.000 0.656 163 V HN 0.483 nan 8.190 nan 0.000 0.451 164 P HA -0.177 nan 4.420 nan 0.000 0.215 164 P C 1.750 179.063 177.300 0.022 0.000 1.153 164 P CA 1.457 64.562 63.100 0.008 0.000 0.853 164 P CB -0.099 31.601 31.700 -0.000 0.000 0.788 165 R N -0.277 120.233 120.500 0.016 0.000 2.083 165 R HA -0.101 4.235 4.340 -0.006 0.000 0.237 165 R C 2.336 178.678 176.300 0.070 0.000 1.137 165 R CA 2.082 58.199 56.100 0.028 0.000 0.951 165 R CB -1.214 29.089 30.300 0.005 0.000 0.851 165 R HN 0.167 nan 8.270 nan 0.000 0.434 166 G N 0.584 109.426 108.800 0.070 0.000 2.403 166 G HA2 -0.243 3.714 3.960 -0.006 0.000 0.216 166 G HA3 -0.243 3.714 3.960 -0.006 0.000 0.216 166 G C 1.501 176.475 174.900 0.123 0.000 1.154 166 G CA 0.210 45.392 45.100 0.138 0.000 0.784 166 G HN 0.207 nan 8.290 nan 0.000 0.538 167 R N 0.633 121.162 120.500 0.048 0.000 2.081 167 R HA -0.057 4.279 4.340 -0.006 0.000 0.235 167 R C 2.361 178.681 176.300 0.033 0.000 1.131 167 R CA 1.364 57.476 56.100 0.020 0.000 0.960 167 R CB -0.343 29.970 30.300 0.022 0.000 0.856 167 R HN 0.169 nan 8.270 nan 0.000 0.436 168 K N 0.172 120.610 120.400 0.063 0.000 2.025 168 K HA -0.190 4.126 4.320 -0.006 0.000 0.207 168 K C 2.084 178.740 176.600 0.093 0.000 1.049 168 K CA 1.458 57.785 56.287 0.067 0.000 0.933 168 K CB -0.704 31.835 32.500 0.066 0.000 0.714 168 K HN 0.234 nan 8.250 nan 0.000 0.438 169 Y N 1.530 121.837 120.300 0.011 0.000 2.128 169 Y HA -0.201 4.345 4.550 -0.006 0.000 0.284 169 Y C 1.956 177.889 175.900 0.055 0.000 1.154 169 Y CA 1.620 59.737 58.100 0.028 0.000 1.149 169 Y CB -0.566 37.903 38.460 0.014 0.000 0.976 169 Y HN -0.011 nan 8.280 nan 0.000 0.505 170 L N 0.070 121.047 121.223 -0.409 0.000 2.093 170 L HA -0.151 4.186 4.340 -0.006 0.000 0.208 170 L C 2.448 179.261 176.870 -0.096 0.000 1.085 170 L CA 1.538 56.107 54.840 -0.451 0.000 0.755 170 L CB -0.519 41.264 42.059 -0.459 0.000 0.904 170 L HN 0.278 nan 8.230 nan 0.000 0.435 171 E N 0.077 120.255 120.200 -0.037 0.000 2.077 171 E HA -0.228 4.119 4.350 -0.006 0.000 0.193 171 E C 1.660 178.263 176.600 0.005 0.000 0.989 171 E CA 1.301 57.709 56.400 0.014 0.000 0.800 171 E CB -0.010 29.702 29.700 0.020 0.000 0.746 171 E HN 0.431 nan 8.360 nan 0.000 0.452 172 D N 0.546 120.953 120.400 0.012 0.000 2.218 172 D HA -0.126 4.511 4.640 -0.006 0.000 0.204 172 D C 1.746 178.059 176.300 0.021 0.000 0.976 172 D CA 0.678 54.708 54.000 0.049 0.000 0.853 172 D CB -0.037 40.833 40.800 0.116 0.000 0.939 172 D HN 0.162 nan 8.370 nan 0.000 0.481 173 L N -0.774 120.420 121.223 -0.050 0.000 2.552 173 L HA 0.065 4.401 4.340 -0.006 0.000 0.227 173 L C 1.476 178.256 176.870 -0.150 0.000 1.146 173 L CA 0.718 55.464 54.840 -0.157 0.000 0.858 173 L CB 0.080 42.084 42.059 -0.092 0.000 0.969 173 L HN 0.224 nan 8.230 nan 0.000 0.451 174 G N -1.074 107.671 108.800 -0.092 0.000 2.184 174 G HA2 -0.259 3.697 3.960 -0.006 0.000 0.206 174 G HA3 -0.259 3.697 3.960 -0.006 0.000 0.206 174 G C 0.174 174.928 174.900 -0.243 0.000 0.995 174 G CA -0.578 44.412 45.100 -0.183 0.000 0.651 174 G HN 0.141 nan 8.290 nan 0.000 0.511 175 F N 1.021 120.841 119.950 -0.216 0.000 2.471 175 F HA 0.650 5.173 4.527 -0.006 0.000 0.353 175 F C 1.179 176.863 175.800 -0.193 0.000 1.113 175 F CA -0.070 57.798 58.000 -0.221 0.000 1.262 175 F CB 0.675 39.570 39.000 -0.175 0.000 1.146 175 F HN -0.058 nan 8.300 nan 0.000 0.578 176 R N 1.421 121.859 120.500 -0.103 0.000 2.445 176 R HA 0.494 4.831 4.340 -0.006 0.000 0.308 176 R C -1.284 175.082 176.300 0.111 0.000 0.961 176 R CA -0.681 55.394 56.100 -0.041 0.000 0.862 176 R CB 1.566 31.793 30.300 -0.121 0.000 1.144 176 R HN 0.401 nan 8.270 nan 0.000 0.447 177 V N 3.210 123.198 119.914 0.124 0.000 2.572 177 V HA 0.057 4.173 4.120 -0.006 0.000 0.291 177 V C 1.174 177.382 176.094 0.191 0.000 1.039 177 V CA 0.706 63.104 62.300 0.164 0.000 1.055 177 V CB 1.148 33.050 31.823 0.132 0.000 0.969 177 V HN 1.088 nan 8.190 nan 0.000 0.482 178 T N 1.136 115.822 114.554 0.219 0.000 3.085 178 T HA 0.309 4.656 4.350 -0.006 0.000 0.241 178 T C 0.342 175.143 174.700 0.169 0.000 0.988 178 T CA -0.159 62.056 62.100 0.191 0.000 1.117 178 T CB 0.446 69.410 68.868 0.160 0.000 0.978 178 T HN 0.623 nan 8.240 nan 0.000 0.454 179 E N 1.465 121.769 120.200 0.174 0.000 2.393 179 E HA 0.561 4.908 4.350 -0.006 0.000 0.273 179 E C -1.735 175.049 176.600 0.307 0.000 0.918 179 E CA -0.845 55.641 56.400 0.144 0.000 0.773 179 E CB 2.263 31.894 29.700 -0.116 0.000 1.275 179 E HN 0.535 nan 8.360 nan 0.000 0.451 180 D N 0.081 120.669 120.400 0.312 0.000 2.615 180 D HA 0.443 5.080 4.640 -0.006 0.000 0.267 180 D C -0.953 175.580 176.300 0.389 0.000 1.236 180 D CA -0.620 53.628 54.000 0.413 0.000 0.839 180 D CB 0.786 41.763 40.800 0.294 0.000 1.380 180 D HN 0.334 nan 8.370 nan 0.000 0.433 181 I N 0.397 121.207 120.570 0.400 0.000 2.418 181 I HA 0.335 4.502 4.170 -0.006 0.000 0.287 181 I C -0.253 176.075 176.117 0.351 0.000 1.008 181 I CA -0.462 61.045 61.300 0.345 0.000 1.104 181 I CB 1.617 39.798 38.000 0.302 0.000 1.264 181 I HN 0.193 nan 8.210 nan 0.000 0.438 182 Q N 3.846 123.835 119.800 0.315 0.000 2.587 182 Q HA 0.445 4.781 4.340 -0.006 0.000 0.293 182 Q C -1.523 174.668 176.000 0.319 0.000 1.083 182 Q CA -1.029 54.966 55.803 0.321 0.000 0.792 182 Q CB 2.720 31.580 28.738 0.204 0.000 1.484 182 Q HN 0.662 nan 8.270 nan 0.000 0.446 183 D N -1.420 119.185 120.400 0.343 0.000 2.592 183 D HA 0.176 4.812 4.640 -0.006 0.000 0.259 183 D C -0.200 176.236 176.300 0.227 0.000 1.144 183 D CA -0.488 53.685 54.000 0.289 0.000 1.080 183 D CB 0.499 41.509 40.800 0.350 0.000 1.225 183 D HN 0.261 nan 8.370 nan 0.000 0.619 184 D N -1.106 119.432 120.400 0.231 0.000 2.347 184 D HA -0.009 4.627 4.640 -0.006 0.000 0.215 184 D C 0.293 176.677 176.300 0.140 0.000 0.976 184 D CA 0.697 54.802 54.000 0.175 0.000 0.884 184 D CB 0.114 41.020 40.800 0.177 0.000 0.915 184 D HN 0.400 nan 8.370 nan 0.000 0.526 185 E N -0.758 119.532 120.200 0.151 0.000 2.451 185 E HA 0.339 4.686 4.350 -0.006 0.000 0.194 185 E C 1.171 177.823 176.600 0.086 0.000 1.027 185 E CA -0.009 56.461 56.400 0.115 0.000 0.914 185 E CB 0.505 30.283 29.700 0.129 0.000 1.054 185 E HN 0.133 nan 8.360 nan 0.000 0.461 186 G N 0.335 109.187 108.800 0.086 0.000 2.159 186 G HA2 -0.286 3.671 3.960 -0.006 0.000 0.256 186 G HA3 -0.286 3.671 3.960 -0.006 0.000 0.256 186 G C 0.460 175.368 174.900 0.013 0.000 0.977 186 G CA 0.453 45.585 45.100 0.052 0.000 0.652 186 G HN 0.290 nan 8.290 nan 0.000 0.531 187 T N 1.775 116.326 114.554 -0.005 0.000 2.817 187 T HA 0.541 4.887 4.350 -0.006 0.000 0.293 187 T C 0.368 174.942 174.700 -0.209 0.000 0.964 187 T CA 0.540 62.540 62.100 -0.167 0.000 1.085 187 T CB 1.451 70.140 68.868 -0.299 0.000 0.921 187 T HN 0.200 nan 8.240 nan 0.000 0.502 188 T N 3.519 117.928 114.554 -0.242 0.000 2.767 188 T HA 0.323 4.669 4.350 -0.006 0.000 0.284 188 T C 0.119 174.648 174.700 -0.286 0.000 0.973 188 T CA -0.442 61.577 62.100 -0.135 0.000 0.996 188 T CB 0.724 69.578 68.868 -0.024 0.000 0.927 188 T HN 0.561 nan 8.240 nan 0.000 0.456 189 Y N 1.380 121.703 120.300 0.040 0.000 2.524 189 Y HA 0.576 5.124 4.550 -0.004 0.000 0.270 189 Y C 1.215 177.124 175.900 0.014 0.000 1.094 189 Y CA -0.149 57.964 58.100 0.022 0.000 1.276 189 Y CB 0.628 39.097 38.460 0.015 0.000 1.130 189 Y HN 0.759 nan 8.280 nan 0.000 0.536 190 A N -0.305 122.616 122.820 0.169 0.000 2.599 190 A HA 0.833 5.149 4.320 -0.006 0.000 0.294 190 A C -1.645 175.983 177.584 0.073 0.000 1.055 190 A CA -0.182 51.856 52.037 0.001 0.000 0.683 190 A CB 0.504 19.467 19.000 -0.062 0.000 1.278 190 A HN 0.160 nan 8.150 nan 0.000 0.412 191 A N 0.931 123.659 122.820 -0.153 0.000 2.515 191 A HA 0.794 5.110 4.320 -0.006 0.000 0.298 191 A C -1.502 175.993 177.584 -0.148 0.000 1.059 191 A CA -0.366 51.716 52.037 0.075 0.000 0.698 191 A CB 1.083 20.114 19.000 0.051 0.000 1.289 191 A HN 0.958 nan 8.150 nan 0.000 0.404 192 W N 2.595 123.851 121.300 -0.075 0.000 2.632 192 W HA 0.642 5.299 4.660 -0.005 0.000 0.328 192 W C -0.506 176.010 176.519 -0.005 0.000 1.044 192 W CA -0.560 56.702 57.345 -0.138 0.000 1.225 192 W CB 2.124 31.402 29.460 -0.304 0.000 1.396 192 W HN 0.803 nan 8.180 nan 0.000 0.499 193 M N 2.049 121.797 119.600 0.246 0.000 2.465 193 M HA 0.433 4.909 4.480 -0.006 0.000 0.284 193 M C -1.675 174.873 176.300 0.414 0.000 1.212 193 M CA -0.711 54.756 55.300 0.279 0.000 0.910 193 M CB 2.227 34.929 32.600 0.170 0.000 1.725 193 M HN 0.586 nan 8.290 nan 0.000 0.477 194 H N 0.103 119.330 119.070 0.262 0.000 2.865 194 H HA 0.776 5.329 4.556 -0.006 0.000 0.372 194 H C -0.563 174.752 175.328 -0.022 0.000 1.173 194 H CA -0.748 55.400 56.048 0.167 0.000 1.147 194 H CB 1.957 31.760 29.762 0.069 0.000 1.805 194 H HN 0.666 nan 8.280 nan 0.000 0.553 195 R N 0.963 121.362 120.500 -0.167 0.000 2.243 195 R HA 0.043 4.379 4.340 -0.006 0.000 0.193 195 R C 1.406 177.736 176.300 0.050 0.000 0.933 195 R CA 1.079 56.999 56.100 -0.299 0.000 1.105 195 R CB -0.200 29.828 30.300 -0.453 0.000 1.169 195 R HN 0.814 nan 8.270 nan 0.000 0.599 196 K N -0.066 120.416 120.400 0.136 0.000 2.487 196 K HA 0.113 4.430 4.320 -0.006 0.000 0.192 196 K C 0.631 177.294 176.600 0.105 0.000 1.027 196 K CA 1.055 57.403 56.287 0.101 0.000 1.054 196 K CB 0.366 32.896 32.500 0.050 0.000 0.824 196 K HN 0.169 nan 8.250 nan 0.000 0.510 197 G N 1.317 110.174 108.800 0.095 0.000 2.134 197 G HA2 -0.266 3.690 3.960 -0.006 0.000 0.209 197 G HA3 -0.266 3.690 3.960 -0.006 0.000 0.209 197 G C 0.146 174.900 174.900 -0.244 0.000 0.993 197 G CA 0.297 45.269 45.100 -0.214 0.000 0.669 197 G HN 0.627 nan 8.290 nan 0.000 0.519 198 T N -3.645 110.802 114.554 -0.179 0.000 2.889 198 T HA 0.665 5.011 4.350 -0.006 0.000 0.278 198 T C 1.485 176.046 174.700 -0.232 0.000 0.995 198 T CA 0.240 62.253 62.100 -0.145 0.000 0.966 198 T CB 1.649 70.517 68.868 -0.000 0.000 1.237 198 T HN 0.514 nan 8.240 nan 0.000 0.591 199 V N 1.438 121.248 119.914 -0.173 0.000 2.469 199 V HA 0.033 4.149 4.120 -0.006 0.000 0.251 199 V C 0.980 177.195 176.094 0.202 0.000 1.064 199 V CA 2.034 64.247 62.300 -0.144 0.000 1.066 199 V CB -1.483 30.220 31.823 -0.199 0.000 0.667 199 V HN 1.099 nan 8.190 nan 0.000 0.461 200 H N -3.363 115.712 119.070 0.008 0.000 3.068 200 H HA 0.345 4.898 4.556 -0.005 0.000 0.342 200 H C -0.552 174.817 175.328 0.070 0.000 1.284 200 H CA -0.968 55.137 56.048 0.095 0.000 1.181 200 H CB 0.816 30.625 29.762 0.079 0.000 1.898 200 H HN -0.051 nan 8.280 nan 0.000 0.540 201 D N 0.121 120.641 120.400 0.200 0.000 2.431 201 D HA 0.055 4.692 4.640 -0.006 0.000 0.227 201 D C 0.196 176.566 176.300 0.117 0.000 1.030 201 D CA 0.868 54.933 54.000 0.107 0.000 0.897 201 D CB 1.439 42.421 40.800 0.303 0.000 1.058 201 D HN 0.475 nan 8.370 nan 0.000 0.500 202 T N -0.651 114.036 114.554 0.221 0.000 2.812 202 T HA 0.668 5.014 4.350 -0.006 0.000 0.294 202 T C -1.888 172.836 174.700 0.039 0.000 1.159 202 T CA -0.519 61.657 62.100 0.127 0.000 1.008 202 T CB 2.109 71.061 68.868 0.141 0.000 1.289 202 T HN 0.017 nan 8.240 nan 0.000 0.514 203 A N 1.435 124.185 122.820 -0.116 0.000 2.612 203 A HA 0.775 5.091 4.320 -0.006 0.000 0.293 203 A C -2.086 175.269 177.584 -0.382 0.000 1.075 203 A CA -0.653 51.167 52.037 -0.361 0.000 0.680 203 A CB 1.162 19.722 19.000 -0.733 0.000 1.279 203 A HN 0.750 nan 8.150 nan 0.000 0.411 204 L N 1.195 122.164 121.223 -0.423 0.000 2.333 204 L HA 0.620 4.957 4.340 -0.006 0.000 0.280 204 L C -0.466 176.202 176.870 -0.337 0.000 1.004 204 L CA -0.470 54.190 54.840 -0.300 0.000 0.820 204 L CB 2.271 44.218 42.059 -0.186 0.000 1.247 204 L HN 0.708 nan 8.230 nan 0.000 0.416 205 T N 1.465 115.870 114.554 -0.248 0.000 2.786 205 T HA 0.368 4.715 4.350 -0.006 0.000 0.283 205 T C 0.459 175.125 174.700 -0.057 0.000 0.992 205 T CA -0.564 61.427 62.100 -0.183 0.000 0.954 205 T CB 1.598 70.305 68.868 -0.268 0.000 0.934 205 T HN 0.737 nan 8.240 nan 0.000 0.440 206 G N 1.777 110.576 108.800 -0.002 0.000 2.272 206 G HA2 0.495 4.452 3.960 -0.006 0.000 0.247 206 G HA3 0.495 4.452 3.960 -0.006 0.000 0.247 206 G C 0.310 175.237 174.900 0.046 0.000 1.272 206 G CA 0.132 45.243 45.100 0.018 0.000 0.921 206 G HN 1.030 nan 8.290 nan 0.000 0.495 207 G N 1.865 110.685 108.800 0.033 0.000 2.322 207 G HA2 0.313 4.269 3.960 -0.006 0.000 0.295 207 G HA3 0.313 4.269 3.960 -0.006 0.000 0.295 207 G C -0.913 174.003 174.900 0.026 0.000 1.369 207 G CA -1.129 43.996 45.100 0.042 0.000 0.821 207 G HN 0.629 nan 8.290 nan 0.000 0.536 208 N N 0.147 118.859 118.700 0.019 0.000 2.492 208 N HA 0.540 5.277 4.740 -0.006 0.000 0.262 208 N C 0.452 175.958 175.510 -0.006 0.000 1.202 208 N CA 1.078 54.128 53.050 -0.001 0.000 0.926 208 N CB 1.480 39.962 38.487 -0.008 0.000 1.078 208 N HN 1.168 nan 8.380 nan 0.000 0.454 209 G N 0.926 109.708 108.800 -0.030 0.000 2.608 209 G HA2 0.430 4.387 3.960 -0.006 0.000 0.291 209 G HA3 0.430 4.387 3.960 -0.006 0.000 0.291 209 G C -3.225 171.587 174.900 -0.147 0.000 1.425 209 G CA -0.841 44.223 45.100 -0.060 0.000 0.787 209 G HN 0.282 nan 8.290 nan 0.000 0.484 210 P HA 0.403 nan 4.420 nan 0.000 0.276 210 P C -0.776 176.325 177.300 -0.332 0.000 1.235 210 P CA -0.041 62.711 63.100 -0.580 0.000 0.772 210 P CB 1.243 32.130 31.700 -1.355 0.000 0.871 211 R N 1.688 122.160 120.500 -0.048 0.000 2.740 211 R HA 0.497 4.833 4.340 -0.006 0.000 0.273 211 R C -0.899 175.539 176.300 0.230 0.000 0.998 211 R CA -1.264 54.858 56.100 0.036 0.000 0.900 211 R CB 1.774 32.075 30.300 0.002 0.000 1.223 211 R HN 0.331 nan 8.270 nan 0.000 0.466 212 L N 3.244 124.555 121.223 0.147 0.000 2.278 212 L HA 0.181 4.518 4.340 -0.006 0.000 0.287 212 L C 1.181 178.071 176.870 0.035 0.000 1.072 212 L CA 0.326 55.232 54.840 0.111 0.000 0.819 212 L CB 0.439 42.520 42.059 0.036 0.000 1.176 212 L HN 0.637 nan 8.230 nan 0.000 0.435 213 H N 5.158 124.189 119.070 -0.066 0.000 2.307 213 H HA 0.045 4.598 4.556 -0.006 0.000 0.303 213 H C -0.323 175.025 175.328 0.034 0.000 1.073 213 H CA 1.686 57.668 56.048 -0.109 0.000 1.338 213 H CB 0.423 30.051 29.762 -0.223 0.000 1.389 213 H HN 0.798 nan 8.280 nan 0.000 0.503 214 H N -3.001 116.161 119.070 0.154 0.000 2.950 214 H HA 0.359 4.912 4.556 -0.006 0.000 0.307 214 H C -1.632 173.790 175.328 0.156 0.000 1.403 214 H CA -0.762 55.392 56.048 0.177 0.000 1.145 214 H CB 0.812 30.775 29.762 0.335 0.000 1.844 214 H HN -0.061 nan 8.280 nan 0.000 0.515 215 V N 0.595 120.674 119.914 0.275 0.000 2.555 215 V HA 0.703 4.820 4.120 -0.006 0.000 0.302 215 V C 0.134 176.248 176.094 0.032 0.000 1.038 215 V CA -0.381 61.978 62.300 0.100 0.000 0.887 215 V CB 1.200 33.086 31.823 0.105 0.000 0.991 215 V HN 1.013 nan 8.190 nan 0.000 0.434 216 A N 4.186 126.777 122.820 -0.381 0.000 2.331 216 A HA 0.912 5.228 4.320 -0.006 0.000 0.320 216 A C -1.195 176.038 177.584 -0.585 0.000 1.138 216 A CA -0.340 51.431 52.037 -0.444 0.000 0.790 216 A CB 0.747 19.121 19.000 -1.043 0.000 1.206 216 A HN 0.602 nan 8.150 nan 0.000 0.470 217 F N 0.971 120.875 119.950 -0.077 0.000 2.492 217 F HA 0.538 5.062 4.527 -0.006 0.000 0.327 217 F C 0.914 176.737 175.800 0.038 0.000 1.079 217 F CA -0.070 57.914 58.000 -0.027 0.000 0.967 217 F CB 2.399 41.408 39.000 0.014 0.000 1.169 217 F HN 0.496 nan 8.300 nan 0.000 0.472 218 S N 0.247 116.086 115.700 0.232 0.000 2.646 218 S HA 0.618 5.085 4.470 -0.006 0.000 0.276 218 S C -0.056 174.623 174.600 0.132 0.000 1.222 218 S CA -0.767 57.563 58.200 0.216 0.000 1.014 218 S CB 1.392 64.704 63.200 0.187 0.000 0.991 218 S HN 0.704 nan 8.310 nan 0.000 0.533 219 T N -1.578 113.030 114.554 0.090 0.000 2.940 219 T HA 0.488 4.835 4.350 -0.006 0.000 0.288 219 T C 0.517 175.220 174.700 0.005 0.000 1.045 219 T CA -0.657 61.433 62.100 -0.016 0.000 1.018 219 T CB 0.764 69.616 68.868 -0.027 0.000 1.151 219 T HN 0.603 nan 8.240 nan 0.000 0.529 220 H N -0.014 119.108 119.070 0.086 0.000 2.333 220 H HA 0.205 4.758 4.556 -0.006 0.000 0.302 220 H C 0.748 176.078 175.328 0.004 0.000 1.075 220 H CA 1.068 57.170 56.048 0.090 0.000 1.348 220 H CB 0.331 30.184 29.762 0.152 0.000 1.393 220 H HN 0.580 nan 8.280 nan 0.000 0.509 221 E N -0.477 119.726 120.200 0.006 0.000 2.392 221 E HA 0.188 4.534 4.350 -0.006 0.000 0.269 221 E C 0.175 176.600 176.600 -0.291 0.000 0.924 221 E CA -0.651 55.650 56.400 -0.165 0.000 0.784 221 E CB 2.076 31.628 29.700 -0.246 0.000 1.292 221 E HN 0.113 nan 8.360 nan 0.000 0.447 222 K N 0.310 120.524 120.400 -0.309 0.000 2.097 222 K HA -0.178 4.138 4.320 -0.006 0.000 0.205 222 K C 1.928 178.338 176.600 -0.317 0.000 1.050 222 K CA 1.715 57.697 56.287 -0.508 0.000 0.938 222 K CB -0.304 31.646 32.500 -0.916 0.000 0.718 222 K HN 0.519 nan 8.250 nan 0.000 0.442 223 H N 0.171 119.161 119.070 -0.133 0.000 2.456 223 H HA -0.025 4.527 4.556 -0.006 0.000 0.296 223 H C 1.251 176.576 175.328 -0.005 0.000 1.079 223 H CA 1.747 57.763 56.048 -0.052 0.000 1.322 223 H CB -0.570 29.175 29.762 -0.027 0.000 1.388 223 H HN 0.238 nan 8.280 nan 0.000 0.538 224 N N 0.457 118.959 118.700 -0.331 0.000 2.166 224 N HA -0.052 4.684 4.740 -0.006 0.000 0.186 224 N C 1.551 177.036 175.510 -0.043 0.000 1.019 224 N CA 1.578 54.543 53.050 -0.141 0.000 0.856 224 N CB -0.035 38.331 38.487 -0.201 0.000 0.993 224 N HN 0.354 nan 8.380 nan 0.000 0.426 225 I N 0.666 121.237 120.570 0.001 0.000 2.252 225 I HA -0.191 3.975 4.170 -0.006 0.000 0.245 225 I C 1.584 177.763 176.117 0.104 0.000 1.102 225 I CA 0.647 62.001 61.300 0.090 0.000 1.385 225 I CB -0.215 37.927 38.000 0.237 0.000 1.064 225 I HN 0.141 nan 8.210 nan 0.000 0.414 226 I N 0.792 121.441 120.570 0.132 0.000 2.208 226 I HA -0.304 3.862 4.170 -0.006 0.000 0.245 226 I C 2.617 178.773 176.117 0.065 0.000 1.097 226 I CA 1.652 63.023 61.300 0.118 0.000 1.363 226 I CB -1.448 36.624 38.000 0.120 0.000 1.051 226 I HN 0.356 nan 8.210 nan 0.000 0.413 227 Q N 1.565 121.397 119.800 0.053 0.000 2.124 227 Q HA -0.147 4.190 4.340 -0.006 0.000 0.202 227 Q C 2.123 178.117 176.000 -0.010 0.000 0.977 227 Q CA 1.643 57.461 55.803 0.024 0.000 0.850 227 Q CB -0.483 28.270 28.738 0.026 0.000 0.901 227 Q HN 0.549 nan 8.270 nan 0.000 0.429 228 I N -0.277 120.279 120.570 -0.022 0.000 2.163 228 I HA -0.387 3.780 4.170 -0.006 0.000 0.243 228 I C 2.277 178.375 176.117 -0.032 0.000 1.085 228 I CA 1.112 62.381 61.300 -0.052 0.000 1.347 228 I CB -0.446 37.517 38.000 -0.061 0.000 1.044 228 I HN 0.336 nan 8.210 nan 0.000 0.408 229 C N 0.586 119.885 119.300 -0.002 0.000 2.413 229 C HA -0.191 4.266 4.460 -0.006 0.000 0.276 229 C C 2.479 177.472 174.990 0.005 0.000 1.236 229 C CA 0.769 59.792 59.018 0.008 0.000 1.735 229 C CB -1.094 26.661 27.740 0.025 0.000 2.031 229 C HN 0.530 nan 8.230 nan 0.000 0.474 230 D N 0.505 120.910 120.400 0.008 0.000 2.117 230 D HA -0.139 4.498 4.640 -0.006 0.000 0.197 230 D C 2.142 178.437 176.300 -0.008 0.000 0.987 230 D CA 1.185 55.188 54.000 0.005 0.000 0.829 230 D CB -0.488 40.318 40.800 0.010 0.000 0.961 230 D HN 0.563 nan 8.370 nan 0.000 0.460 231 K N 0.197 120.583 120.400 -0.022 0.000 2.057 231 K HA -0.056 4.261 4.320 -0.006 0.000 0.206 231 K C 2.192 178.771 176.600 -0.035 0.000 1.050 231 K CA 0.722 56.987 56.287 -0.037 0.000 0.935 231 K CB -0.008 32.455 32.500 -0.062 0.000 0.715 231 K HN 0.046 nan 8.250 nan 0.000 0.439 232 M N -0.157 119.424 119.600 -0.032 0.000 2.159 232 M HA -0.085 4.392 4.480 -0.006 0.000 0.263 232 M C 2.200 178.499 176.300 -0.003 0.000 1.063 232 M CA 1.657 56.947 55.300 -0.017 0.000 1.110 232 M CB -0.351 32.247 32.600 -0.004 0.000 1.374 232 M HN 0.366 nan 8.290 nan 0.000 0.411 233 G N 0.095 108.895 108.800 -0.000 0.000 2.421 233 G HA2 -0.139 3.818 3.960 -0.006 0.000 0.216 233 G HA3 -0.139 3.818 3.960 -0.006 0.000 0.216 233 G C 1.642 176.541 174.900 -0.001 0.000 1.171 233 G CA 0.940 46.042 45.100 0.003 0.000 0.775 233 G HN 0.531 nan 8.290 nan 0.000 0.543 234 A N 0.491 123.308 122.820 -0.006 0.000 1.933 234 A HA 0.112 4.429 4.320 -0.006 0.000 0.218 234 A C 2.288 179.867 177.584 -0.009 0.000 1.175 234 A CA 1.103 53.136 52.037 -0.008 0.000 0.628 234 A CB -0.351 18.641 19.000 -0.012 0.000 0.814 234 A HN 0.356 nan 8.150 nan 0.000 0.444 235 L N -1.629 119.587 121.223 -0.011 0.000 2.599 235 L HA 0.052 4.389 4.340 -0.006 0.000 0.230 235 L C 0.498 177.368 176.870 -0.001 0.000 1.141 235 L CA -0.139 54.695 54.840 -0.010 0.000 0.877 235 L CB -0.116 41.933 42.059 -0.017 0.000 1.009 235 L HN 0.306 nan 8.230 nan 0.000 0.447 236 R N 0.920 121.421 120.500 0.001 0.000 3.422 236 R HA -0.176 4.161 4.340 -0.006 0.000 0.267 236 R C 0.372 176.677 176.300 0.009 0.000 1.074 236 R CA 1.008 57.111 56.100 0.004 0.000 0.718 236 R CB -2.268 28.033 30.300 0.003 0.000 1.157 236 R HN 0.593 nan 8.270 nan 0.000 0.440 237 I N -2.866 117.712 120.570 0.014 0.000 3.569 237 I HA 0.170 4.337 4.170 -0.006 0.000 0.334 237 I C 1.406 177.542 176.117 0.030 0.000 1.570 237 I CA 0.075 61.390 61.300 0.025 0.000 1.082 237 I CB 0.925 38.951 38.000 0.043 0.000 1.323 237 I HN 0.029 nan 8.210 nan 0.000 0.489 238 S N 0.480 116.193 115.700 0.021 0.000 2.474 238 S HA -0.202 4.264 4.470 -0.006 0.000 0.235 238 S C 1.503 176.117 174.600 0.024 0.000 0.997 238 S CA 1.191 59.404 58.200 0.022 0.000 0.949 238 S CB -0.558 62.651 63.200 0.016 0.000 0.766 238 S HN 0.734 nan 8.310 nan 0.000 0.517 239 D N 1.456 121.866 120.400 0.018 0.000 2.310 239 D HA -0.115 4.521 4.640 -0.006 0.000 0.212 239 D C 1.513 177.825 176.300 0.019 0.000 0.965 239 D CA 0.420 54.427 54.000 0.011 0.000 0.879 239 D CB -0.340 40.461 40.800 0.001 0.000 0.921 239 D HN 0.301 nan 8.370 nan 0.000 0.510 240 R N 0.344 120.865 120.500 0.034 0.000 2.310 240 R HA 0.281 4.617 4.340 -0.006 0.000 0.202 240 R C 0.571 176.922 176.300 0.085 0.000 0.933 240 R CA -0.273 55.858 56.100 0.051 0.000 1.054 240 R CB -0.149 30.196 30.300 0.075 0.000 0.985 240 R HN 0.325 nan 8.270 nan 0.000 0.489 241 I N 1.685 122.299 120.570 0.073 0.000 2.322 241 I HA 0.016 4.183 4.170 -0.006 0.000 0.292 241 I C 1.664 177.834 176.117 0.088 0.000 1.060 241 I CA 0.077 61.429 61.300 0.086 0.000 1.309 241 I CB 1.005 39.041 38.000 0.059 0.000 1.415 241 I HN 0.123 nan 8.210 nan 0.000 0.492 242 E N 6.830 127.111 120.200 0.134 0.000 2.102 242 E HA 0.042 4.388 4.350 -0.006 0.000 0.190 242 E C 0.686 177.368 176.600 0.137 0.000 0.971 242 E CA 0.395 56.874 56.400 0.131 0.000 0.821 242 E CB 0.625 30.428 29.700 0.172 0.000 0.777 242 E HN 0.582 nan 8.360 nan 0.000 0.460 243 R N -1.192 119.429 120.500 0.203 0.000 2.563 243 R HA 0.415 4.752 4.340 -0.006 0.000 0.262 243 R C -0.783 175.643 176.300 0.209 0.000 1.128 243 R CA 0.315 56.530 56.100 0.193 0.000 0.969 243 R CB 1.456 31.873 30.300 0.196 0.000 1.251 243 R HN 0.275 nan 8.270 nan 0.000 0.442 244 G N 3.205 112.034 108.800 0.048 0.000 2.526 244 G HA2 -0.127 3.830 3.960 -0.006 0.000 0.250 244 G HA3 -0.127 3.830 3.960 -0.006 0.000 0.250 244 G C -2.665 172.151 174.900 -0.140 0.000 1.289 244 G CA -0.523 44.461 45.100 -0.192 0.000 0.947 244 G HN 0.590 nan 8.290 nan 0.000 0.517 245 P HA 0.560 nan 4.420 nan 0.000 0.272 245 P C 0.414 177.225 177.300 -0.814 0.000 1.230 245 P CA 0.900 63.667 63.100 -0.555 0.000 0.788 245 P CB 1.270 32.793 31.700 -0.296 0.000 0.949 246 G N 0.267 108.030 108.800 -1.729 0.000 2.645 246 G HA2 0.534 4.491 3.960 -0.006 0.000 0.292 246 G HA3 0.534 4.491 3.960 -0.006 0.000 0.292 246 G C -1.600 172.151 174.900 -1.916 0.000 1.415 246 G CA -0.821 43.198 45.100 -1.801 0.000 0.785 246 G HN 0.588 nan 8.290 nan 0.000 0.483 247 R N 0.195 119.670 120.500 -1.708 0.000 2.338 247 R HA 0.480 4.816 4.340 -0.006 0.000 0.317 247 R C -0.402 175.688 176.300 -0.350 0.000 0.968 247 R CA -0.595 55.028 56.100 -0.796 0.000 0.849 247 R CB 0.087 30.010 30.300 -0.628 0.000 1.128 247 R HN 0.546 nan 8.270 nan 0.000 0.448 248 H N 2.159 121.170 119.070 -0.099 0.000 2.690 248 H HA 0.153 4.706 4.556 -0.006 0.000 0.365 248 H C 0.957 176.111 175.328 -0.291 0.000 1.142 248 H CA 0.868 56.772 56.048 -0.241 0.000 1.417 248 H CB 1.630 31.220 29.762 -0.286 0.000 1.446 248 H HN 0.888 nan 8.280 nan 0.000 0.599 249 G N 2.013 110.675 108.800 -0.230 0.000 2.607 249 G HA2 -0.093 3.863 3.960 -0.006 0.000 0.215 249 G HA3 -0.093 3.863 3.960 -0.006 0.000 0.215 249 G C 0.161 174.680 174.900 -0.636 0.000 1.275 249 G CA -0.022 44.788 45.100 -0.482 0.000 0.842 249 G HN 0.465 nan 8.290 nan 0.000 0.555 250 V N 2.108 121.353 119.914 -1.116 0.000 2.539 250 V HA 0.222 4.339 4.120 -0.006 0.000 0.300 250 V C 1.454 177.159 176.094 -0.648 0.000 1.019 250 V CA 1.732 63.459 62.300 -0.954 0.000 1.160 250 V CB 0.308 31.235 31.823 -1.493 0.000 0.901 250 V HN 1.436 nan 8.190 nan 0.000 0.481 251 S N 3.227 118.716 115.700 -0.352 0.000 2.000 251 S HA -0.308 4.158 4.470 -0.006 0.000 0.243 251 S C 1.003 175.617 174.600 0.023 0.000 1.092 251 S CA 1.320 59.422 58.200 -0.163 0.000 1.426 251 S CB -1.797 61.294 63.200 -0.181 0.000 1.779 251 S HN 1.924 nan 8.310 nan 0.000 0.565 252 N N 1.005 119.682 118.700 -0.039 0.000 2.778 252 N HA -0.175 4.562 4.740 -0.006 0.000 0.249 252 N C -0.019 175.460 175.510 -0.051 0.000 1.069 252 N CA 2.088 55.096 53.050 -0.070 0.000 0.831 252 N CB -1.642 36.848 38.487 0.004 0.000 1.142 252 N HN 1.906 nan 8.380 nan 0.000 0.573 253 A N -0.223 122.556 122.820 -0.069 0.000 2.316 253 A HA 0.526 4.842 4.320 -0.006 0.000 0.284 253 A C 0.031 177.593 177.584 -0.037 0.000 1.115 253 A CA -0.414 51.507 52.037 -0.194 0.000 0.812 253 A CB 0.179 18.660 19.000 -0.864 0.000 1.064 253 A HN 0.308 nan 8.150 nan 0.000 0.489 254 F N 2.177 122.026 119.950 -0.168 0.000 2.429 254 F HA 0.504 5.027 4.527 -0.007 0.000 0.348 254 F C -0.055 175.677 175.800 -0.115 0.000 1.109 254 F CA 0.600 58.510 58.000 -0.149 0.000 1.232 254 F CB 0.509 39.455 39.000 -0.091 0.000 1.157 254 F HN 0.615 nan 8.300 nan 0.000 0.564 255 Y N 4.456 124.362 120.300 -0.656 0.000 2.625 255 Y HA 0.773 5.319 4.550 -0.007 0.000 0.338 255 Y C -2.370 173.223 175.900 -0.512 0.000 1.123 255 Y CA -1.875 55.929 58.100 -0.493 0.000 1.046 255 Y CB 1.213 39.270 38.460 -0.673 0.000 1.299 255 Y HN 0.678 nan 8.280 nan 0.000 0.464 256 L N 1.936 123.010 121.223 -0.248 0.000 2.545 256 L HA 0.608 4.944 4.340 -0.006 0.000 0.258 256 L C -2.433 174.304 176.870 -0.221 0.000 0.942 256 L CA -0.876 53.838 54.840 -0.210 0.000 0.855 256 L CB 2.094 44.087 42.059 -0.110 0.000 1.374 256 L HN 0.709 nan 8.230 nan 0.000 0.411 257 Y N 5.306 125.724 120.300 0.196 0.000 2.341 257 Y HA 0.745 5.291 4.550 -0.007 0.000 0.338 257 Y C 0.223 176.220 175.900 0.162 0.000 0.965 257 Y CA -0.611 57.617 58.100 0.213 0.000 1.108 257 Y CB 1.553 40.201 38.460 0.312 0.000 1.180 257 Y HN 0.590 nan 8.280 nan 0.000 0.458 258 I N 0.697 121.446 120.570 0.299 0.000 3.002 258 I HA 0.751 4.918 4.170 -0.006 0.000 0.310 258 I C -1.619 174.630 176.117 0.221 0.000 1.087 258 I CA -1.392 60.054 61.300 0.243 0.000 1.017 258 I CB 2.621 40.766 38.000 0.243 0.000 1.226 258 I HN 0.400 nan 8.210 nan 0.000 0.443 259 L N 2.931 124.231 121.223 0.128 0.000 2.356 259 L HA 0.431 4.768 4.340 -0.006 0.000 0.277 259 L C -0.582 176.075 176.870 -0.355 0.000 0.996 259 L CA -0.778 54.041 54.840 -0.033 0.000 0.822 259 L CB 1.643 43.674 42.059 -0.048 0.000 1.256 259 L HN 0.716 nan 8.230 nan 0.000 0.413 260 D N 3.668 123.724 120.400 -0.573 0.000 2.414 260 D HA 0.173 4.809 4.640 -0.006 0.000 0.251 260 D C -2.063 173.831 176.300 -0.677 0.000 1.252 260 D CA -1.892 51.356 54.000 -1.253 0.000 0.999 260 D CB 0.641 40.969 40.800 -0.786 0.000 1.093 260 D HN 0.128 nan 8.370 nan 0.000 0.515 261 P HA -0.063 nan 4.420 nan 0.000 0.219 261 P C 0.197 177.364 177.300 -0.222 0.000 1.146 261 P CA 1.170 64.097 63.100 -0.289 0.000 0.808 261 P CB 0.142 31.739 31.700 -0.171 0.000 0.779 262 D N -1.538 118.712 120.400 -0.249 0.000 2.358 262 D HA 0.078 4.715 4.640 -0.006 0.000 0.224 262 D C 0.204 176.259 176.300 -0.409 0.000 1.123 262 D CA -0.023 53.787 54.000 -0.316 0.000 0.833 262 D CB -0.432 40.141 40.800 -0.379 0.000 0.946 262 D HN 0.120 nan 8.370 nan 0.000 0.505 263 N N 1.287 119.804 118.700 -0.306 0.000 2.800 263 N HA -0.153 4.584 4.740 -0.006 0.000 0.250 263 N C -0.436 174.960 175.510 -0.189 0.000 1.078 263 N CA 0.503 53.416 53.050 -0.229 0.000 0.804 263 N CB -0.965 37.413 38.487 -0.182 0.000 1.135 263 N HN 0.461 nan 8.380 nan 0.000 0.565 264 H N 1.026 120.055 119.070 -0.068 0.000 2.848 264 H HA 0.117 4.670 4.556 -0.006 0.000 0.341 264 H C 1.014 176.353 175.328 0.018 0.000 1.060 264 H CA 0.348 56.389 56.048 -0.011 0.000 1.444 264 H CB 0.721 30.515 29.762 0.054 0.000 1.446 264 H HN 0.165 nan 8.280 nan 0.000 0.583 265 R N 3.523 124.129 120.500 0.175 0.000 2.297 265 R HA 0.275 4.611 4.340 -0.006 0.000 0.308 265 R C -0.822 175.666 176.300 0.312 0.000 1.029 265 R CA -0.612 55.597 56.100 0.181 0.000 0.929 265 R CB 0.342 30.681 30.300 0.066 0.000 1.046 265 R HN 0.409 nan 8.270 nan 0.000 0.461 266 I N 3.449 124.225 120.570 0.343 0.000 2.433 266 I HA 0.278 4.444 4.170 -0.006 0.000 0.292 266 I C -0.066 176.243 176.117 0.321 0.000 1.001 266 I CA -0.569 60.962 61.300 0.386 0.000 1.119 266 I CB 1.643 39.913 38.000 0.450 0.000 1.289 266 I HN 0.732 nan 8.210 nan 0.000 0.438 267 E N 5.965 126.317 120.200 0.254 0.000 2.204 267 E HA 0.505 4.851 4.350 -0.006 0.000 0.276 267 E C -1.183 175.485 176.600 0.114 0.000 0.974 267 E CA -0.687 55.735 56.400 0.038 0.000 0.815 267 E CB 1.538 31.191 29.700 -0.079 0.000 1.119 267 E HN 0.311 nan 8.360 nan 0.000 0.393 268 I N 4.064 124.679 120.570 0.074 0.000 2.412 268 I HA 0.341 4.508 4.170 -0.006 0.000 0.296 268 I C -0.703 175.544 176.117 0.218 0.000 0.987 268 I CA -0.665 60.725 61.300 0.150 0.000 1.180 268 I CB 0.683 38.740 38.000 0.094 0.000 1.340 268 I HN 0.595 nan 8.210 nan 0.000 0.455 269 Y N 3.736 124.103 120.300 0.112 0.000 2.513 269 Y HA 0.589 5.136 4.550 -0.005 0.000 0.340 269 Y C -0.657 175.342 175.900 0.166 0.000 1.055 269 Y CA -0.288 57.914 58.100 0.170 0.000 1.020 269 Y CB 2.158 40.745 38.460 0.211 0.000 1.301 269 Y HN 0.694 nan 8.280 nan 0.000 0.453 270 T N 4.458 119.005 114.554 -0.013 0.000 2.889 270 T HA 0.305 4.651 4.350 -0.006 0.000 0.315 270 T C -1.520 173.117 174.700 -0.104 0.000 1.291 270 T CA -0.278 61.829 62.100 0.012 0.000 1.028 270 T CB 1.426 70.340 68.868 0.078 0.000 1.235 270 T HN 0.817 nan 8.240 nan 0.000 0.491 271 Q N 1.347 121.135 119.800 -0.020 0.000 2.470 271 Q HA -0.142 4.195 4.340 -0.006 0.000 0.290 271 Q C -0.443 175.546 176.000 -0.018 0.000 1.353 271 Q CA 0.993 56.802 55.803 0.010 0.000 0.787 271 Q CB -1.242 27.514 28.738 0.029 0.000 1.158 271 Q HN 0.849 nan 8.270 nan 0.000 0.426 272 D N -0.125 120.241 120.400 -0.057 0.000 2.440 272 D HA 0.307 4.944 4.640 -0.006 0.000 0.269 272 D C 0.316 176.658 176.300 0.070 0.000 1.249 272 D CA 0.036 54.022 54.000 -0.023 0.000 1.055 272 D CB 0.287 41.050 40.800 -0.063 0.000 1.104 272 D HN 0.258 nan 8.370 nan 0.000 0.561 273 Y N -3.653 116.684 120.300 0.060 0.000 2.659 273 Y HA 0.504 5.051 4.550 -0.005 0.000 0.333 273 Y C -0.686 175.269 175.900 0.092 0.000 1.064 273 Y CA -1.959 56.184 58.100 0.073 0.000 1.141 273 Y CB 0.408 38.893 38.460 0.041 0.000 1.316 273 Y HN 0.391 nan 8.280 nan 0.000 0.509 274 Y N 1.604 122.021 120.300 0.195 0.000 2.377 274 Y HA 0.364 4.910 4.550 -0.006 0.000 0.330 274 Y C 0.788 176.746 175.900 0.098 0.000 1.108 274 Y CA 0.326 58.474 58.100 0.080 0.000 1.308 274 Y CB 1.320 39.827 38.460 0.078 0.000 1.216 274 Y HN 0.850 nan 8.280 nan 0.000 0.518 275 T N 0.398 114.507 114.554 -0.742 0.000 3.145 275 T HA 0.207 4.553 4.350 -0.006 0.000 0.281 275 T C 1.469 175.681 174.700 -0.813 0.000 1.003 275 T CA 0.188 61.883 62.100 -0.674 0.000 0.901 275 T CB -0.015 68.408 68.868 -0.741 0.000 1.112 275 T HN 0.759 nan 8.240 nan 0.000 0.535 276 G N 1.174 109.145 108.800 -1.382 0.000 2.559 276 G HA2 0.031 3.987 3.960 -0.006 0.000 0.216 276 G HA3 0.031 3.987 3.960 -0.006 0.000 0.216 276 G C 0.098 174.914 174.900 -0.141 0.000 1.126 276 G CA -0.027 44.761 45.100 -0.519 0.000 0.778 276 G HN 0.446 nan 8.290 nan 0.000 0.543 277 D N 0.314 120.627 120.400 -0.145 0.000 2.345 277 D HA 0.222 4.858 4.640 -0.006 0.000 0.247 277 D C -0.997 175.330 176.300 0.044 0.000 1.108 277 D CA -1.908 52.133 54.000 0.069 0.000 0.894 277 D CB 1.824 42.707 40.800 0.138 0.000 1.203 277 D HN 0.038 nan 8.370 nan 0.000 0.430 278 P HA -0.082 nan 4.420 nan 0.000 0.226 278 P C 0.199 177.527 177.300 0.047 0.000 1.153 278 P CA 0.785 63.913 63.100 0.047 0.000 0.777 278 P CB 0.308 32.028 31.700 0.033 0.000 0.794 279 D N -1.315 119.114 120.400 0.047 0.000 2.491 279 D HA 0.006 4.642 4.640 -0.006 0.000 0.228 279 D C 0.164 176.492 176.300 0.047 0.000 1.183 279 D CA -0.940 53.086 54.000 0.044 0.000 0.827 279 D CB -1.563 39.259 40.800 0.038 0.000 0.989 279 D HN -0.051 nan 8.370 nan 0.000 0.494 280 N N 2.170 120.900 118.700 0.051 0.000 2.301 280 N HA -0.012 4.724 4.740 -0.006 0.000 0.267 280 N C -2.284 173.260 175.510 0.057 0.000 1.304 280 N CA -0.534 52.546 53.050 0.050 0.000 0.851 280 N CB 0.392 38.903 38.487 0.040 0.000 1.070 280 N HN -0.018 nan 8.380 nan 0.000 0.483 281 P HA 0.081 nan 4.420 nan 0.000 0.271 281 P C -0.583 176.743 177.300 0.044 0.000 1.226 281 P CA -0.279 62.837 63.100 0.026 0.000 0.765 281 P CB 0.435 32.131 31.700 -0.007 0.000 0.835 282 T N 1.199 115.783 114.554 0.050 0.000 2.899 282 T HA 0.540 4.886 4.350 -0.006 0.000 0.295 282 T C 0.191 174.915 174.700 0.040 0.000 1.033 282 T CA -0.549 61.594 62.100 0.071 0.000 1.084 282 T CB 0.324 69.239 68.868 0.079 0.000 0.979 282 T HN 0.168 nan 8.240 nan 0.000 0.532 283 I N 1.823 122.429 120.570 0.060 0.000 2.436 283 I HA 0.335 4.502 4.170 -0.006 0.000 0.289 283 I C -0.088 176.066 176.117 0.062 0.000 1.010 283 I CA -0.798 60.500 61.300 -0.004 0.000 1.098 283 I CB 2.291 40.281 38.000 -0.016 0.000 1.266 283 I HN 0.666 nan 8.210 nan 0.000 0.434 284 T N 4.515 119.064 114.554 -0.008 0.000 2.792 284 T HA 0.418 4.764 4.350 -0.006 0.000 0.280 284 T C -1.081 173.636 174.700 0.029 0.000 0.990 284 T CA -0.409 61.750 62.100 0.098 0.000 0.960 284 T CB 0.596 69.521 68.868 0.095 0.000 0.939 284 T HN 0.273 nan 8.240 nan 0.000 0.439 285 W N 2.437 123.767 121.300 0.051 0.000 2.512 285 W HA 0.453 5.108 4.660 -0.009 0.000 0.335 285 W C 0.669 177.231 176.519 0.072 0.000 1.088 285 W CA -0.934 56.445 57.345 0.056 0.000 1.236 285 W CB 0.605 30.070 29.460 0.010 0.000 1.307 285 W HN 0.471 nan 8.180 nan 0.000 0.567 286 N N 1.473 120.365 118.700 0.319 0.000 2.520 286 N HA -0.001 4.736 4.740 -0.006 0.000 0.273 286 N C 0.778 176.329 175.510 0.068 0.000 1.155 286 N CA -0.009 53.179 53.050 0.231 0.000 0.967 286 N CB 1.803 40.492 38.487 0.336 0.000 1.092 286 N HN 0.500 nan 8.380 nan 0.000 0.457 287 V N 4.394 124.236 119.914 -0.120 0.000 2.688 287 V HA -0.171 3.945 4.120 -0.006 0.000 0.256 287 V C 1.453 177.177 176.094 -0.616 0.000 1.084 287 V CA 1.632 63.658 62.300 -0.457 0.000 1.103 287 V CB -0.806 30.468 31.823 -0.914 0.000 0.688 287 V HN 0.685 nan 8.190 nan 0.000 0.480 288 H N -1.066 117.806 119.070 -0.329 0.000 2.539 288 H HA 0.166 4.719 4.556 -0.006 0.000 0.267 288 H C 0.525 175.285 175.328 -0.946 0.000 0.982 288 H CA 0.294 55.985 56.048 -0.596 0.000 1.146 288 H CB 0.000 29.371 29.762 -0.653 0.000 1.382 288 H HN 0.437 nan 8.280 nan 0.000 0.577 289 D N 1.383 121.347 120.400 -0.727 0.000 2.344 289 D HA -0.077 4.560 4.640 -0.006 0.000 0.253 289 D C 1.047 177.094 176.300 -0.422 0.000 1.255 289 D CA -0.055 53.412 54.000 -0.888 0.000 0.894 289 D CB 0.348 41.096 40.800 -0.087 0.000 1.067 289 D HN 0.060 nan 8.370 nan 0.000 0.492 290 N N 2.880 121.338 118.700 -0.402 0.000 2.609 290 N HA -0.105 4.632 4.740 -0.006 0.000 0.190 290 N C 0.857 176.326 175.510 -0.068 0.000 1.157 290 N CA 0.826 53.782 53.050 -0.156 0.000 0.918 290 N CB 0.205 38.684 38.487 -0.013 0.000 0.978 290 N HN 0.490 nan 8.380 nan 0.000 0.448 291 Q N -0.786 119.008 119.800 -0.010 0.000 2.247 291 Q HA 0.094 4.431 4.340 -0.006 0.000 0.204 291 Q C 1.452 177.488 176.000 0.060 0.000 0.872 291 Q CA -0.210 55.639 55.803 0.077 0.000 0.951 291 Q CB 0.429 29.211 28.738 0.073 0.000 1.099 291 Q HN 0.491 nan 8.270 nan 0.000 0.501 292 R N 0.146 120.563 120.500 -0.138 0.000 2.115 292 R HA -0.002 4.335 4.340 -0.006 0.000 0.226 292 R C 1.598 177.493 176.300 -0.675 0.000 1.100 292 R CA 0.857 56.560 56.100 -0.662 0.000 0.980 292 R CB 0.114 30.201 30.300 -0.355 0.000 0.875 292 R HN 0.065 nan 8.270 nan 0.000 0.445 293 R N -0.082 120.201 120.500 -0.361 0.000 2.119 293 R HA 0.104 4.441 4.340 -0.006 0.000 0.202 293 R C -0.238 175.938 176.300 -0.208 0.000 1.114 293 R CA 0.566 56.474 56.100 -0.319 0.000 1.089 293 R CB 0.267 30.371 30.300 -0.326 0.000 1.000 293 R HN 0.135 nan 8.270 nan 0.000 0.487 294 D N -0.137 120.172 120.400 -0.152 0.000 2.414 294 D HA 0.027 4.663 4.640 -0.006 0.000 0.232 294 D C 0.346 176.637 176.300 -0.016 0.000 1.070 294 D CA -0.419 53.529 54.000 -0.088 0.000 0.839 294 D CB 0.693 41.459 40.800 -0.058 0.000 1.079 294 D HN 0.166 nan 8.370 nan 0.000 0.521 295 W N 4.513 125.645 121.300 -0.280 0.000 2.364 295 W HA -0.140 4.522 4.660 0.004 0.000 0.281 295 W C 0.054 176.631 176.519 0.096 0.000 1.219 295 W CA 0.307 57.582 57.345 -0.117 0.000 1.220 295 W CB 0.111 29.490 29.460 -0.135 0.000 1.127 295 W HN 0.619 nan 8.180 nan 0.000 0.556 296 W N 0.160 121.520 121.300 0.099 0.000 3.256 296 W HA 0.272 4.928 4.660 -0.008 0.000 0.269 296 W C 1.869 178.368 176.519 -0.034 0.000 1.310 296 W CA 0.705 58.039 57.345 -0.018 0.000 1.673 296 W CB -1.447 28.032 29.460 0.033 0.000 1.115 296 W HN 0.219 nan 8.180 nan 0.000 0.686 297 G N 0.804 109.682 108.800 0.129 0.000 2.159 297 G HA2 -0.293 3.663 3.960 -0.006 0.000 0.256 297 G HA3 -0.293 3.663 3.960 -0.006 0.000 0.256 297 G C 0.360 175.281 174.900 0.035 0.000 0.977 297 G CA -0.122 45.017 45.100 0.064 0.000 0.652 297 G HN 0.155 nan 8.290 nan 0.000 0.531 298 N N 2.038 120.783 118.700 0.076 0.000 2.454 298 N HA 0.329 5.066 4.740 -0.006 0.000 0.254 298 N C -1.991 173.508 175.510 -0.018 0.000 1.228 298 N CA -0.667 52.412 53.050 0.048 0.000 0.900 298 N CB 0.861 39.407 38.487 0.097 0.000 1.089 298 N HN 0.248 nan 8.380 nan 0.000 0.449 299 P HA 0.045 nan 4.420 nan 0.000 0.271 299 P C -0.463 176.799 177.300 -0.064 0.000 1.218 299 P CA -0.198 62.873 63.100 -0.049 0.000 0.780 299 P CB 0.690 32.383 31.700 -0.010 0.000 0.901 300 V N 4.200 124.062 119.914 -0.087 0.000 2.408 300 V HA 0.045 4.162 4.120 -0.006 0.000 0.267 300 V C 1.032 177.071 176.094 -0.091 0.000 1.047 300 V CA -0.636 61.548 62.300 -0.193 0.000 0.937 300 V CB 1.296 32.926 31.823 -0.323 0.000 0.999 300 V HN 0.389 nan 8.190 nan 0.000 0.472 301 V N 8.851 128.713 119.914 -0.087 0.000 2.673 301 V HA 0.141 4.257 4.120 -0.006 0.000 0.303 301 V C -0.965 175.160 176.094 0.052 0.000 1.046 301 V CA -0.806 61.490 62.300 -0.008 0.000 1.126 301 V CB 1.618 33.440 31.823 -0.002 0.000 0.934 301 V HN 0.794 nan 8.190 nan 0.000 0.487 302 P HA -0.154 nan 4.420 nan 0.000 0.218 302 P C 1.864 179.265 177.300 0.169 0.000 1.148 302 P CA 1.949 65.166 63.100 0.196 0.000 0.822 302 P CB -0.015 31.767 31.700 0.137 0.000 0.784 303 S N -2.305 113.452 115.700 0.094 0.000 2.400 303 S HA -0.222 4.245 4.470 -0.006 0.000 0.232 303 S C 1.936 176.567 174.600 0.051 0.000 1.025 303 S CA 0.722 58.955 58.200 0.056 0.000 0.993 303 S CB -1.790 61.423 63.200 0.022 0.000 0.808 303 S HN 0.231 nan 8.310 nan 0.000 0.478 304 W N 1.140 122.357 121.300 -0.137 0.000 2.374 304 W HA -0.039 4.620 4.660 -0.003 0.000 0.288 304 W C 1.558 178.025 176.519 -0.088 0.000 1.218 304 W CA 1.202 58.421 57.345 -0.209 0.000 1.245 304 W CB -0.243 28.964 29.460 -0.420 0.000 1.126 304 W HN 0.326 nan 8.180 nan 0.000 0.545 305 Y N -0.968 119.507 120.300 0.292 0.000 2.420 305 Y HA -0.042 4.504 4.550 -0.007 0.000 0.292 305 Y C 2.742 178.683 175.900 0.068 0.000 1.119 305 Y CA 1.739 59.953 58.100 0.190 0.000 1.229 305 Y CB -0.980 37.587 38.460 0.178 0.000 1.026 305 Y HN 0.001 nan 8.280 nan 0.000 0.554 306 T N -3.758 110.899 114.554 0.171 0.000 2.990 306 T HA 0.128 4.475 4.350 -0.006 0.000 0.249 306 T C 0.399 175.099 174.700 0.001 0.000 1.039 306 T CA 0.042 62.194 62.100 0.086 0.000 1.036 306 T CB 0.168 69.083 68.868 0.079 0.000 0.994 306 T HN -0.149 nan 8.240 nan 0.000 0.489 307 E N 1.533 121.697 120.200 -0.062 0.000 2.191 307 E HA 0.798 5.145 4.350 -0.006 0.000 0.278 307 E C -0.598 175.866 176.600 -0.227 0.000 0.972 307 E CA -0.553 55.776 56.400 -0.118 0.000 0.804 307 E CB 1.837 31.470 29.700 -0.112 0.000 1.110 307 E HN 0.557 nan 8.360 nan 0.000 0.394 308 A N 1.531 124.247 122.820 -0.174 0.000 2.586 308 A HA 0.555 4.871 4.320 -0.006 0.000 0.290 308 A C -0.800 176.731 177.584 -0.087 0.000 1.086 308 A CA -0.714 51.208 52.037 -0.193 0.000 0.665 308 A CB 1.150 20.055 19.000 -0.159 0.000 1.279 308 A HN 0.393 nan 8.150 nan 0.000 0.423 309 S N 0.905 116.588 115.700 -0.029 0.000 2.565 309 S HA 0.342 4.809 4.470 -0.006 0.000 0.274 309 S C 0.122 174.730 174.600 0.013 0.000 1.309 309 S CA -0.446 57.780 58.200 0.044 0.000 1.043 309 S CB 0.610 63.933 63.200 0.206 0.000 0.939 309 S HN 0.549 nan 8.310 nan 0.000 0.504 310 K N 1.300 121.701 120.400 0.001 0.000 2.440 310 K HA 0.236 4.552 4.320 -0.006 0.000 0.270 310 K C 0.092 176.670 176.600 -0.036 0.000 0.980 310 K CA -0.243 56.025 56.287 -0.032 0.000 0.953 310 K CB 0.224 32.704 32.500 -0.033 0.000 0.925 310 K HN 0.456 nan 8.250 nan 0.000 0.497 311 V N 0.066 119.924 119.914 -0.094 0.000 2.960 311 V HA 0.587 4.703 4.120 -0.006 0.000 0.315 311 V C -0.745 175.277 176.094 -0.120 0.000 1.087 311 V CA -1.127 61.106 62.300 -0.111 0.000 0.982 311 V CB 1.382 33.104 31.823 -0.169 0.000 1.039 311 V HN 0.566 nan 8.190 nan 0.000 0.437 312 L N 2.503 123.663 121.223 -0.104 0.000 2.334 312 L HA 0.621 4.958 4.340 -0.006 0.000 0.272 312 L C -0.116 176.692 176.870 -0.104 0.000 1.020 312 L CA -0.788 53.997 54.840 -0.093 0.000 0.812 312 L CB 1.788 43.804 42.059 -0.071 0.000 1.264 312 L HN 0.996 nan 8.230 nan 0.000 0.439 313 D N 0.645 120.991 120.400 -0.090 0.000 2.478 313 D HA 0.166 4.803 4.640 -0.006 0.000 0.269 313 D C 0.823 177.083 176.300 -0.065 0.000 1.232 313 D CA -0.443 53.508 54.000 -0.082 0.000 1.059 313 D CB 0.714 41.471 40.800 -0.072 0.000 1.104 313 D HN 0.369 nan 8.370 nan 0.000 0.566 314 L N -0.775 120.417 121.223 -0.050 0.000 2.478 314 L HA 0.002 4.338 4.340 -0.006 0.000 0.223 314 L C 0.963 177.832 176.870 -0.000 0.000 1.140 314 L CA 0.718 55.538 54.840 -0.033 0.000 0.842 314 L CB -0.317 41.737 42.059 -0.009 0.000 0.953 314 L HN 0.341 nan 8.230 nan 0.000 0.452 315 D N 0.113 120.509 120.400 -0.007 0.000 2.340 315 D HA 0.059 4.695 4.640 -0.006 0.000 0.220 315 D C 1.652 177.949 176.300 -0.005 0.000 1.039 315 D CA 0.999 55.001 54.000 0.002 0.000 0.866 315 D CB 0.691 41.488 40.800 -0.004 0.000 0.913 315 D HN 0.356 nan 8.370 nan 0.000 0.523 316 G N 1.067 109.855 108.800 -0.019 0.000 2.157 316 G HA2 -0.240 3.716 3.960 -0.006 0.000 0.248 316 G HA3 -0.240 3.716 3.960 -0.006 0.000 0.248 316 G C 0.219 175.101 174.900 -0.029 0.000 0.979 316 G CA -0.373 44.714 45.100 -0.023 0.000 0.650 316 G HN 0.196 nan 8.290 nan 0.000 0.529 317 N N 0.044 118.723 118.700 -0.035 0.000 2.509 317 N HA 0.467 5.204 4.740 -0.006 0.000 0.287 317 N C 0.527 176.004 175.510 -0.054 0.000 1.121 317 N CA -0.338 52.689 53.050 -0.039 0.000 0.977 317 N CB 1.797 40.262 38.487 -0.035 0.000 1.167 317 N HN 0.068 nan 8.380 nan 0.000 0.476 318 V N 2.302 122.183 119.914 -0.054 0.000 2.529 318 V HA -0.042 4.074 4.120 -0.006 0.000 0.292 318 V C 0.879 176.923 176.094 -0.084 0.000 1.028 318 V CA -0.088 62.171 62.300 -0.068 0.000 1.074 318 V CB 0.231 32.020 31.823 -0.058 0.000 0.958 318 V HN 0.442 nan 8.190 nan 0.000 0.481 319 Q N 3.217 122.949 119.800 -0.114 0.000 2.337 319 Q HA 0.137 4.474 4.340 -0.006 0.000 0.270 319 Q C 0.323 176.248 176.000 -0.124 0.000 1.002 319 Q CA 0.148 55.869 55.803 -0.136 0.000 0.888 319 Q CB 0.738 29.353 28.738 -0.206 0.000 1.222 319 Q HN 0.727 nan 8.270 nan 0.000 0.400 320 E N 2.151 122.286 120.200 -0.108 0.000 2.413 320 E HA 0.063 4.409 4.350 -0.006 0.000 0.263 320 E C -0.398 176.138 176.600 -0.107 0.000 1.015 320 E CA -0.055 56.289 56.400 -0.092 0.000 0.916 320 E CB 0.595 30.250 29.700 -0.075 0.000 0.947 320 E HN 0.435 nan 8.360 nan 0.000 0.440 321 I N 5.004 125.522 120.570 -0.088 0.000 2.365 321 I HA 0.219 4.385 4.170 -0.006 0.000 0.291 321 I C 0.109 176.185 176.117 -0.068 0.000 1.004 321 I CA -0.356 60.893 61.300 -0.085 0.000 1.311 321 I CB 0.890 38.848 38.000 -0.069 0.000 1.401 321 I HN 0.341 nan 8.210 nan 0.000 0.491 322 I N 5.973 126.502 120.570 -0.069 0.000 2.441 322 I HA 0.278 4.444 4.170 -0.006 0.000 0.295 322 I C 0.032 176.127 176.117 -0.038 0.000 0.994 322 I CA -0.698 60.571 61.300 -0.052 0.000 1.144 322 I CB 1.542 39.508 38.000 -0.057 0.000 1.314 322 I HN 0.544 nan 8.210 nan 0.000 0.445 323 E N 5.044 125.227 120.200 -0.029 0.000 2.313 323 E HA 0.218 4.564 4.350 -0.006 0.000 0.276 323 E C -0.203 176.388 176.600 -0.015 0.000 1.031 323 E CA -0.662 55.727 56.400 -0.019 0.000 0.857 323 E CB 1.370 31.062 29.700 -0.014 0.000 1.040 323 E HN 0.369 nan 8.360 nan 0.000 0.408 324 R N 1.421 121.916 120.500 -0.009 0.000 2.489 324 R HA 0.002 4.338 4.340 -0.006 0.000 0.287 324 R C 0.770 177.065 176.300 -0.009 0.000 1.053 324 R CA 0.550 56.644 56.100 -0.010 0.000 1.036 324 R CB 0.432 30.732 30.300 -0.002 0.000 0.966 324 R HN 0.655 nan 8.270 nan 0.000 0.432 325 T N -0.850 113.695 114.554 -0.016 0.000 2.990 325 T HA 0.102 4.449 4.350 -0.006 0.000 0.249 325 T C 0.323 175.013 174.700 -0.016 0.000 1.039 325 T CA -0.343 61.749 62.100 -0.012 0.000 1.036 325 T CB 0.213 69.073 68.868 -0.013 0.000 0.994 325 T HN 0.444 nan 8.240 nan 0.000 0.489 326 D N 2.782 123.160 120.400 -0.037 0.000 2.362 326 D HA 0.197 4.834 4.640 -0.006 0.000 0.238 326 D C -0.082 176.196 176.300 -0.037 0.000 1.212 326 D CA -0.042 53.920 54.000 -0.063 0.000 0.902 326 D CB 0.338 41.058 40.800 -0.133 0.000 1.180 326 D HN 0.236 nan 8.370 nan 0.000 0.445 327 D N -0.271 120.114 120.400 -0.024 0.000 2.478 327 D HA -0.040 4.596 4.640 -0.006 0.000 0.234 327 D C 0.126 176.516 176.300 0.151 0.000 1.154 327 D CA 0.443 54.493 54.000 0.084 0.000 0.874 327 D CB 0.376 41.287 40.800 0.185 0.000 1.198 327 D HN 0.030 nan 8.370 nan 0.000 0.455 328 S N 0.836 116.618 115.700 0.137 0.000 2.489 328 S HA 0.032 4.498 4.470 -0.006 0.000 0.277 328 S C 1.136 175.763 174.600 0.046 0.000 1.230 328 S CA -0.577 57.677 58.200 0.090 0.000 1.053 328 S CB 0.934 64.145 63.200 0.019 0.000 0.955 328 S HN 0.435 nan 8.310 nan 0.000 0.488 329 E N 3.939 124.132 120.200 -0.012 0.000 2.058 329 E HA -0.190 4.156 4.350 -0.006 0.000 0.194 329 E C 1.824 178.064 176.600 -0.599 0.000 0.997 329 E CA 1.562 57.725 56.400 -0.395 0.000 0.801 329 E CB -0.170 29.315 29.700 -0.359 0.000 0.746 329 E HN 0.855 nan 8.360 nan 0.000 0.450 330 L N 0.901 121.667 121.223 -0.762 0.000 1.990 330 L HA -0.251 4.086 4.340 -0.006 0.000 0.213 330 L C 2.316 179.049 176.870 -0.229 0.000 1.072 330 L CA 1.791 56.271 54.840 -0.600 0.000 0.755 330 L CB -0.258 41.623 42.059 -0.296 0.000 0.889 330 L HN 0.165 nan 8.230 nan 0.000 0.432 331 E N -0.288 119.835 120.200 -0.129 0.000 2.110 331 E HA -0.177 4.170 4.350 -0.006 0.000 0.193 331 E C 2.106 178.704 176.600 -0.005 0.000 0.988 331 E CA 1.761 58.145 56.400 -0.028 0.000 0.804 331 E CB -0.363 29.345 29.700 0.014 0.000 0.745 331 E HN 0.665 nan 8.360 nan 0.000 0.458 332 V N -0.812 119.075 119.914 -0.046 0.000 3.461 332 V HA 0.028 4.144 4.120 -0.006 0.000 0.267 332 V C 1.918 177.990 176.094 -0.037 0.000 1.186 332 V CA 1.596 63.909 62.300 0.021 0.000 1.154 332 V CB -0.381 31.447 31.823 0.009 0.000 0.802 332 V HN 0.231 nan 8.190 nan 0.000 0.474 333 T N -0.610 113.856 114.554 -0.147 0.000 3.085 333 T HA 0.261 4.607 4.350 -0.006 0.000 0.241 333 T C 1.549 176.228 174.700 -0.034 0.000 0.988 333 T CA 1.041 63.055 62.100 -0.143 0.000 1.117 333 T CB -0.005 68.719 68.868 -0.240 0.000 0.978 333 T HN 0.656 nan 8.240 nan 0.000 0.454 334 I N -0.845 119.714 120.570 -0.018 0.000 4.240 334 I HA 0.590 4.757 4.170 -0.006 0.000 0.331 334 I C 0.999 177.151 176.117 0.060 0.000 1.381 334 I CA -0.918 60.405 61.300 0.037 0.000 1.136 334 I CB 0.115 38.148 38.000 0.055 0.000 1.137 334 I HN 0.216 nan 8.210 nan 0.000 0.411 335 G N 0.846 109.675 108.800 0.049 0.000 2.651 335 G HA2 0.420 4.376 3.960 -0.006 0.000 0.260 335 G HA3 0.420 4.376 3.960 -0.006 0.000 0.260 335 G C 1.008 175.962 174.900 0.090 0.000 1.216 335 G CA 0.100 45.238 45.100 0.064 0.000 0.913 335 G HN 0.292 nan 8.290 nan 0.000 0.535 336 A N -0.647 122.224 122.820 0.085 0.000 2.024 336 A HA -0.028 4.288 4.320 -0.006 0.000 0.220 336 A C 1.548 179.200 177.584 0.112 0.000 1.164 336 A CA 1.897 53.990 52.037 0.094 0.000 0.643 336 A CB -0.067 18.979 19.000 0.076 0.000 0.806 336 A HN 0.464 nan 8.150 nan 0.000 0.451 337 D N -0.809 119.660 120.400 0.116 0.000 2.424 337 D HA 0.245 4.882 4.640 -0.006 0.000 0.220 337 D C 0.797 177.217 176.300 0.199 0.000 1.150 337 D CA 0.488 54.573 54.000 0.141 0.000 0.831 337 D CB 0.219 41.089 40.800 0.116 0.000 0.981 337 D HN 0.365 nan 8.370 nan 0.000 0.500 338 G N 0.548 109.464 108.800 0.194 0.000 2.547 338 G HA2 0.530 4.487 3.960 -0.006 0.000 0.291 338 G HA3 0.530 4.487 3.960 -0.006 0.000 0.291 338 G C -0.509 174.594 174.900 0.338 0.000 1.211 338 G CA -0.455 44.777 45.100 0.221 0.000 0.950 338 G HN 0.102 nan 8.290 nan 0.000 0.504 339 F N -1.272 118.744 119.950 0.110 0.000 2.713 339 F HA 0.782 5.304 4.527 -0.008 0.000 0.311 339 F C -0.507 175.343 175.800 0.083 0.000 1.141 339 F CA -1.093 56.902 58.000 -0.009 0.000 0.939 339 F CB 1.530 40.436 39.000 -0.157 0.000 1.325 339 F HN 0.834 nan 8.300 nan 0.000 0.453 340 S N 1.256 116.943 115.700 -0.021 0.000 2.579 340 S HA 0.881 5.347 4.470 -0.006 0.000 0.272 340 S C -1.403 173.281 174.600 0.140 0.000 1.141 340 S CA -0.744 57.393 58.200 -0.105 0.000 0.843 340 S CB 1.858 65.009 63.200 -0.082 0.000 1.122 340 S HN 1.417 nan 8.310 nan 0.000 0.468 341 F N -1.003 119.027 119.950 0.134 0.000 2.593 341 F HA 0.804 5.327 4.527 -0.007 0.000 0.320 341 F C 0.802 176.668 175.800 0.109 0.000 1.060 341 F CA -0.960 57.109 58.000 0.115 0.000 0.940 341 F CB 1.248 40.341 39.000 0.156 0.000 1.268 341 F HN 0.492 nan 8.300 nan 0.000 0.475 342 T N -0.218 114.544 114.554 0.346 0.000 2.953 342 T HA 0.202 4.549 4.350 -0.006 0.000 0.247 342 T C 0.484 175.398 174.700 0.357 0.000 1.029 342 T CA 0.608 62.863 62.100 0.257 0.000 1.144 342 T CB -0.112 68.837 68.868 0.136 0.000 0.870 342 T HN 0.452 nan 8.240 nan 0.000 0.446 343 R N 1.202 121.886 120.500 0.306 0.000 2.393 343 R HA 0.670 5.006 4.340 -0.006 0.000 0.315 343 R C -0.626 175.615 176.300 -0.098 0.000 0.952 343 R CA -0.560 55.633 56.100 0.155 0.000 0.842 343 R CB 1.418 31.748 30.300 0.050 0.000 1.163 343 R HN 0.248 nan 8.270 nan 0.000 0.450 344 A N 1.790 124.340 122.820 -0.449 0.000 2.566 344 A HA 0.336 4.653 4.320 -0.006 0.000 0.245 344 A C 1.397 178.706 177.584 -0.459 0.000 1.056 344 A CA 1.135 52.556 52.037 -1.026 0.000 0.757 344 A CB -0.499 18.104 19.000 -0.661 0.000 0.979 344 A HN 1.023 nan 8.150 nan 0.000 0.508 345 G N 1.695 110.251 108.800 -0.407 0.000 2.179 345 G HA2 -0.223 3.733 3.960 -0.006 0.000 0.260 345 G HA3 -0.223 3.733 3.960 -0.006 0.000 0.260 345 G C 0.051 174.890 174.900 -0.102 0.000 0.977 345 G CA 0.541 45.532 45.100 -0.181 0.000 0.641 345 G HN 1.053 nan 8.290 nan 0.000 0.533 346 D N 0.162 120.512 120.400 -0.084 0.000 2.233 346 D HA 0.506 5.143 4.640 -0.006 0.000 0.240 346 D C 1.295 177.604 176.300 0.014 0.000 1.074 346 D CA -0.656 53.328 54.000 -0.027 0.000 0.838 346 D CB 0.896 41.687 40.800 -0.015 0.000 1.124 346 D HN 0.050 nan 8.370 nan 0.000 0.475 347 E N 1.711 121.917 120.200 0.010 0.000 2.152 347 E HA -0.064 4.282 4.350 -0.006 0.000 0.192 347 E C -0.280 176.325 176.600 0.008 0.000 0.983 347 E CA 0.653 57.075 56.400 0.036 0.000 0.818 347 E CB 0.108 29.812 29.700 0.007 0.000 0.758 347 E HN 0.556 nan 8.360 nan 0.000 0.467 348 D N 0.276 120.669 120.400 -0.012 0.000 2.450 348 D HA 0.126 4.762 4.640 -0.006 0.000 0.247 348 D C 1.068 177.334 176.300 -0.056 0.000 1.162 348 D CA 1.081 55.062 54.000 -0.032 0.000 0.879 348 D CB 0.652 41.441 40.800 -0.018 0.000 1.163 348 D HN 0.270 nan 8.370 nan 0.000 0.472 349 G N 1.790 110.514 108.800 -0.127 0.000 2.148 349 G HA2 -0.264 3.692 3.960 -0.006 0.000 0.254 349 G HA3 -0.264 3.692 3.960 -0.006 0.000 0.254 349 G C 0.475 175.127 174.900 -0.413 0.000 0.981 349 G CA 0.403 45.377 45.100 -0.209 0.000 0.670 349 G HN 0.502 nan 8.290 nan 0.000 0.528 350 S N -0.953 114.517 115.700 -0.382 0.000 2.687 350 S HA 0.814 5.280 4.470 -0.006 0.000 0.283 350 S C -0.723 173.436 174.600 -0.735 0.000 1.170 350 S CA -0.340 57.641 58.200 -0.365 0.000 1.008 350 S CB 1.034 64.235 63.200 0.000 0.000 1.026 350 S HN 0.349 nan 8.310 nan 0.000 0.541 351 Y N 0.617 120.874 120.300 -0.071 0.000 2.386 351 Y HA 0.404 4.957 4.550 0.004 0.000 0.334 351 Y C -0.015 175.767 175.900 -0.197 0.000 1.002 351 Y CA -0.751 57.324 58.100 -0.042 0.000 1.068 351 Y CB 1.234 39.697 38.460 0.005 0.000 1.203 351 Y HN 0.590 nan 8.280 nan 0.000 0.443 352 H N 1.705 120.932 119.070 0.263 0.000 2.589 352 H HA 0.399 4.949 4.556 -0.010 0.000 0.335 352 H C 0.774 176.209 175.328 0.179 0.000 1.019 352 H CA -0.333 55.846 56.048 0.217 0.000 1.213 352 H CB 1.896 31.729 29.762 0.119 0.000 1.472 352 H HN 0.972 nan 8.280 nan 0.000 0.508 353 G N 3.449 112.402 108.800 0.255 0.000 2.168 353 G HA2 -0.256 3.701 3.960 -0.006 0.000 0.257 353 G HA3 -0.256 3.701 3.960 -0.006 0.000 0.257 353 G C 0.069 175.060 174.900 0.152 0.000 0.997 353 G CA 0.872 46.081 45.100 0.183 0.000 0.708 353 G HN 0.777 nan 8.290 nan 0.000 0.520 354 Q N -2.183 117.712 119.800 0.158 0.000 2.738 354 Q HA 0.792 5.129 4.340 -0.006 0.000 0.301 354 Q C -0.230 175.825 176.000 0.092 0.000 0.901 354 Q CA -0.564 55.314 55.803 0.126 0.000 0.756 354 Q CB 0.635 29.453 28.738 0.133 0.000 1.463 354 Q HN 1.333 nan 8.270 nan 0.000 0.432 355 A N 1.031 123.873 122.820 0.037 0.000 2.246 355 A HA 0.670 4.986 4.320 -0.006 0.000 0.291 355 A C 0.175 177.572 177.584 -0.312 0.000 1.103 355 A CA 0.002 51.998 52.037 -0.068 0.000 0.844 355 A CB 0.405 19.399 19.000 -0.009 0.000 1.136 355 A HN 0.852 nan 8.150 nan 0.000 0.500 356 S N -0.136 115.207 115.700 -0.596 0.000 2.589 356 S HA 0.380 4.847 4.470 -0.006 0.000 0.265 356 S C 0.172 174.473 174.600 -0.499 0.000 1.342 356 S CA 0.213 57.697 58.200 -1.192 0.000 1.005 356 S CB 0.623 63.324 63.200 -0.832 0.000 0.909 356 S HN 0.772 nan 8.310 nan 0.000 0.555 357 K N -0.155 120.016 120.400 -0.382 0.000 3.610 357 K HA -0.173 4.144 4.320 -0.006 0.000 0.283 357 K C 0.948 177.451 176.600 -0.160 0.000 1.210 357 K CA 1.490 57.704 56.287 -0.122 0.000 1.026 357 K CB -2.150 30.316 32.500 -0.057 0.000 1.295 357 K HN 1.869 nan 8.250 nan 0.000 0.468 358 G N -0.250 108.453 108.800 -0.162 0.000 2.227 358 G HA2 -0.135 3.821 3.960 -0.006 0.000 0.168 358 G HA3 -0.135 3.821 3.960 -0.006 0.000 0.168 358 G C -0.136 174.615 174.900 -0.249 0.000 1.006 358 G CA -0.110 44.873 45.100 -0.196 0.000 0.684 358 G HN 0.063 nan 8.290 nan 0.000 0.489 359 F N 1.914 121.858 119.950 -0.010 0.000 2.377 359 F HA 0.664 5.189 4.527 -0.003 0.000 0.328 359 F C 0.864 176.669 175.800 0.009 0.000 1.094 359 F CA -0.470 57.531 58.000 0.001 0.000 1.093 359 F CB 1.428 40.423 39.000 -0.008 0.000 1.214 359 F HN 0.283 nan 8.300 nan 0.000 0.518 360 K N 1.720 122.271 120.400 0.252 0.000 2.245 360 K HA 0.685 5.002 4.320 -0.006 0.000 0.234 360 K C -1.059 175.615 176.600 0.123 0.000 1.021 360 K CA -0.841 55.539 56.287 0.155 0.000 0.898 360 K CB 1.030 33.603 32.500 0.121 0.000 1.163 360 K HN 0.519 nan 8.250 nan 0.000 0.459 361 L N 1.871 123.147 121.223 0.087 0.000 2.453 361 L HA 0.163 4.500 4.340 -0.006 0.000 0.272 361 L C 1.023 177.920 176.870 0.044 0.000 1.182 361 L CA -0.165 54.711 54.840 0.060 0.000 0.858 361 L CB 0.342 42.439 42.059 0.063 0.000 1.120 361 L HN 0.944 nan 8.230 nan 0.000 0.474 362 G N 0.000 108.810 108.800 0.017 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 45.105 45.100 0.008 0.000 0.502 362 G HN 0.000 nan 8.290 nan 0.000 0.925