REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ojt_1_A 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 QASKG 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 0.000 176.590 176.600 -0.017 0.000 1.382 4 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 4 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 5 I N 5.842 126.407 120.570 -0.009 0.000 2.337 5 I HA 0.202 4.371 4.170 -0.001 0.000 0.291 5 I C -2.077 174.035 176.117 -0.009 0.000 1.046 5 I CA -1.586 59.699 61.300 -0.024 0.000 1.324 5 I CB 0.759 38.742 38.000 -0.029 0.000 1.409 5 I HN -0.030 nan 8.210 nan 0.000 0.494 6 P HA 0.081 nan 4.420 nan 0.000 0.274 6 P C -0.836 176.433 177.300 -0.052 0.000 1.231 6 P CA -0.660 62.416 63.100 -0.040 0.000 0.790 6 P CB 0.865 32.531 31.700 -0.057 0.000 0.951 7 K N 3.213 123.590 120.400 -0.038 0.000 2.349 7 K HA 0.264 4.584 4.320 -0.001 0.000 0.289 7 K C -2.089 174.440 176.600 -0.118 0.000 1.064 7 K CA -1.553 54.707 56.287 -0.046 0.000 0.947 7 K CB -0.358 32.142 32.500 0.000 0.000 1.007 7 K HN 0.291 nan 8.250 nan 0.000 0.478 8 P HA -0.031 nan 4.420 nan 0.000 0.272 8 P C 0.619 177.826 177.300 -0.155 0.000 1.223 8 P CA -0.554 62.364 63.100 -0.303 0.000 0.784 8 P CB 0.959 32.253 31.700 -0.675 0.000 0.923 9 V N 1.118 120.966 119.914 -0.109 0.000 2.343 9 V HA -0.178 3.941 4.120 -0.001 0.000 0.247 9 V C 1.273 177.351 176.094 -0.026 0.000 1.051 9 V CA 1.913 64.181 62.300 -0.052 0.000 1.036 9 V CB -1.211 30.586 31.823 -0.042 0.000 0.654 9 V HN 0.721 nan 8.190 nan 0.000 0.451 10 A N 2.196 124.992 122.820 -0.041 0.000 2.565 10 A HA 0.254 4.574 4.320 -0.001 0.000 0.237 10 A C -1.852 175.811 177.584 0.131 0.000 1.053 10 A CA -0.625 51.428 52.037 0.027 0.000 0.755 10 A CB -0.597 18.418 19.000 0.025 0.000 0.980 10 A HN 0.364 nan 8.150 nan 0.000 0.506 11 P HA 0.289 nan 4.420 nan 0.000 0.271 11 P C -0.064 177.296 177.300 0.101 0.000 1.216 11 P CA 0.159 63.315 63.100 0.093 0.000 0.776 11 P CB 0.705 32.418 31.700 0.021 0.000 0.881 12 A N 5.306 128.095 122.820 -0.052 0.000 2.425 12 A HA 0.407 4.727 4.320 -0.001 0.000 0.242 12 A C -1.865 175.525 177.584 -0.324 0.000 1.077 12 A CA -1.124 50.621 52.037 -0.487 0.000 0.781 12 A CB -1.170 17.506 19.000 -0.540 0.000 1.020 12 A HN 0.465 nan 8.150 nan 0.000 0.494 13 P HA 0.102 nan 4.420 nan 0.000 0.275 13 P C -0.925 176.239 177.300 -0.227 0.000 1.228 13 P CA -0.255 62.691 63.100 -0.257 0.000 0.786 13 P CB 0.656 32.172 31.700 -0.308 0.000 0.927 14 D N 2.531 122.842 120.400 -0.147 0.000 2.374 14 D HA 0.187 4.826 4.640 -0.001 0.000 0.240 14 D C -0.175 176.061 176.300 -0.108 0.000 1.229 14 D CA -0.158 53.763 54.000 -0.132 0.000 0.895 14 D CB -0.571 40.176 40.800 -0.088 0.000 1.046 14 D HN 0.203 nan 8.370 nan 0.000 0.498 15 I N 4.777 125.249 120.570 -0.163 0.000 2.365 15 I HA 0.072 4.241 4.170 -0.001 0.000 0.291 15 I C 1.579 177.617 176.117 -0.132 0.000 1.004 15 I CA -0.607 60.624 61.300 -0.115 0.000 1.311 15 I CB 1.676 39.557 38.000 -0.197 0.000 1.401 15 I HN 0.295 nan 8.210 nan 0.000 0.491 16 L N 5.915 127.110 121.223 -0.046 0.000 2.102 16 L HA 0.168 4.508 4.340 -0.001 0.000 0.202 16 L C 0.667 177.522 176.870 -0.026 0.000 1.076 16 L CA 0.723 55.543 54.840 -0.033 0.000 0.761 16 L CB -0.145 41.914 42.059 -0.001 0.000 0.921 16 L HN 0.696 nan 8.230 nan 0.000 0.444 17 R N -1.391 119.123 120.500 0.023 0.000 2.828 17 R HA 0.267 4.607 4.340 -0.001 0.000 0.280 17 R C -0.884 175.492 176.300 0.127 0.000 1.020 17 R CA -0.871 55.259 56.100 0.051 0.000 0.855 17 R CB 0.187 30.482 30.300 -0.009 0.000 1.278 17 R HN 0.047 nan 8.270 nan 0.000 0.495 18 C N 0.239 119.554 119.300 0.025 0.000 2.642 18 C HA 0.724 5.183 4.460 -0.001 0.000 0.420 18 C C 1.271 176.096 174.990 -0.275 0.000 1.349 18 C CA 0.344 59.151 59.018 -0.352 0.000 1.821 18 C CB 0.134 27.297 27.740 -0.961 0.000 2.637 18 C HN 0.934 nan 8.230 nan 0.000 0.605 19 A N 2.772 125.481 122.820 -0.186 0.000 1.964 19 A HA 0.592 4.911 4.320 -0.001 0.000 0.198 19 A C 0.264 177.945 177.584 0.161 0.000 1.599 19 A CA 0.608 52.661 52.037 0.027 0.000 0.968 19 A CB 0.073 19.212 19.000 0.232 0.000 1.029 19 A HN 1.633 nan 8.150 nan 0.000 0.508 20 Y N -3.194 117.145 120.300 0.066 0.000 2.656 20 Y HA 0.733 5.282 4.550 -0.001 0.000 0.334 20 Y C -0.829 175.124 175.900 0.088 0.000 1.179 20 Y CA -1.221 56.937 58.100 0.097 0.000 1.050 20 Y CB 0.622 39.173 38.460 0.152 0.000 1.308 20 Y HN 0.383 nan 8.280 nan 0.000 0.456 21 A N 1.751 124.674 122.820 0.171 0.000 2.342 21 A HA 0.586 4.906 4.320 -0.001 0.000 0.323 21 A C -1.175 176.445 177.584 0.060 0.000 1.125 21 A CA -0.785 51.194 52.037 -0.097 0.000 0.785 21 A CB 1.430 20.355 19.000 -0.126 0.000 1.221 21 A HN 0.786 nan 8.150 nan 0.000 0.463 22 E N 2.421 122.590 120.200 -0.051 0.000 2.115 22 E HA 0.531 4.881 4.350 -0.001 0.000 0.282 22 E C -1.454 175.055 176.600 -0.152 0.000 0.987 22 E CA -0.257 56.110 56.400 -0.054 0.000 0.797 22 E CB 0.596 30.289 29.700 -0.011 0.000 1.086 22 E HN 0.619 nan 8.360 nan 0.000 0.397 23 L N 4.687 125.803 121.223 -0.178 0.000 2.333 23 L HA 0.408 4.747 4.340 -0.001 0.000 0.280 23 L C -0.533 176.267 176.870 -0.116 0.000 1.004 23 L CA -1.182 53.525 54.840 -0.222 0.000 0.820 23 L CB 1.888 43.733 42.059 -0.356 0.000 1.247 23 L HN 0.339 nan 8.230 nan 0.000 0.416 24 V N 4.121 124.007 119.914 -0.046 0.000 2.488 24 V HA 0.317 4.436 4.120 -0.001 0.000 0.277 24 V C 0.236 176.402 176.094 0.119 0.000 1.046 24 V CA -0.448 61.862 62.300 0.017 0.000 0.986 24 V CB 1.411 33.241 31.823 0.013 0.000 0.989 24 V HN 0.550 nan 8.190 nan 0.000 0.475 25 V N 1.884 121.845 119.914 0.078 0.000 3.001 25 V HA 0.654 4.774 4.120 -0.001 0.000 0.314 25 V C 0.695 176.812 176.094 0.038 0.000 1.099 25 V CA 0.147 62.503 62.300 0.094 0.000 0.989 25 V CB 1.753 33.641 31.823 0.108 0.000 1.040 25 V HN 0.818 nan 8.190 nan 0.000 0.434 26 T N -2.358 112.207 114.554 0.018 0.000 3.044 26 T HA 0.158 4.507 4.350 -0.001 0.000 0.255 26 T C 0.394 175.097 174.700 0.004 0.000 1.073 26 T CA 1.124 63.225 62.100 0.002 0.000 1.125 26 T CB -0.063 68.794 68.868 -0.018 0.000 0.908 26 T HN 0.832 nan 8.240 nan 0.000 0.480 27 D N 0.306 120.713 120.400 0.011 0.000 2.473 27 D HA 0.265 4.905 4.640 -0.001 0.000 0.253 27 D C 0.519 176.836 176.300 0.029 0.000 1.233 27 D CA -0.608 53.400 54.000 0.013 0.000 0.908 27 D CB 1.772 42.575 40.800 0.005 0.000 1.170 27 D HN 0.011 nan 8.370 nan 0.000 0.558 28 L N 4.423 125.661 121.223 0.026 0.000 2.093 28 L HA 0.031 4.370 4.340 -0.001 0.000 0.208 28 L C 2.199 179.094 176.870 0.042 0.000 1.085 28 L CA 2.152 57.012 54.840 0.033 0.000 0.755 28 L CB -0.404 41.666 42.059 0.018 0.000 0.904 28 L HN 0.540 nan 8.230 nan 0.000 0.435 29 A N -0.771 122.068 122.820 0.031 0.000 1.902 29 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 29 A C 2.311 179.922 177.584 0.045 0.000 1.181 29 A CA 1.782 53.838 52.037 0.031 0.000 0.623 29 A CB -0.443 18.568 19.000 0.018 0.000 0.818 29 A HN 0.435 nan 8.150 nan 0.000 0.443 30 K N -0.048 120.377 120.400 0.043 0.000 2.057 30 K HA -0.077 4.242 4.320 -0.001 0.000 0.207 30 K C 2.346 179.001 176.600 0.092 0.000 1.049 30 K CA 1.540 57.856 56.287 0.048 0.000 0.931 30 K CB -0.282 32.231 32.500 0.021 0.000 0.714 30 K HN 0.444 nan 8.250 nan 0.000 0.440 31 S N 1.008 116.780 115.700 0.119 0.000 2.368 31 S HA -0.127 4.343 4.470 -0.001 0.000 0.224 31 S C 1.927 176.713 174.600 0.309 0.000 1.029 31 S CA 0.909 59.252 58.200 0.240 0.000 0.988 31 S CB -0.175 63.182 63.200 0.262 0.000 0.838 31 S HN 0.301 nan 8.310 nan 0.000 0.462 32 R N 1.805 122.414 120.500 0.182 0.000 2.091 32 R HA -0.131 4.208 4.340 -0.001 0.000 0.238 32 R C 2.278 178.645 176.300 0.113 0.000 1.136 32 R CA 1.479 57.662 56.100 0.138 0.000 0.959 32 R CB -0.431 29.908 30.300 0.066 0.000 0.856 32 R HN 0.453 nan 8.270 nan 0.000 0.437 33 N N -0.176 118.580 118.700 0.093 0.000 2.084 33 N HA -0.214 4.525 4.740 -0.001 0.000 0.190 33 N C 1.803 177.340 175.510 0.045 0.000 1.030 33 N CA 1.387 54.470 53.050 0.055 0.000 0.849 33 N CB -0.190 38.327 38.487 0.051 0.000 1.012 33 N HN 0.152 nan 8.380 nan 0.000 0.423 34 F N 1.133 121.034 119.950 -0.082 0.000 2.046 34 F HA -0.205 4.321 4.527 -0.001 0.000 0.297 34 F C 1.879 177.532 175.800 -0.245 0.000 1.123 34 F CA 1.664 59.539 58.000 -0.208 0.000 1.199 34 F CB -0.758 38.035 39.000 -0.345 0.000 0.972 34 F HN 0.062 nan 8.300 nan 0.000 0.474 35 Y N -0.869 119.441 120.300 0.016 0.000 2.263 35 Y HA -0.094 4.455 4.550 -0.001 0.000 0.292 35 Y C 2.323 178.101 175.900 -0.204 0.000 1.130 35 Y CA 1.408 59.431 58.100 -0.129 0.000 1.179 35 Y CB -0.775 37.693 38.460 0.014 0.000 0.998 35 Y HN -0.077 nan 8.280 nan 0.000 0.532 36 V N -0.612 119.302 119.914 -0.001 0.000 2.341 36 V HA -0.144 3.975 4.120 -0.001 0.000 0.240 36 V C 1.671 177.688 176.094 -0.128 0.000 1.035 36 V CA 1.694 63.947 62.300 -0.079 0.000 1.033 36 V CB -0.369 31.432 31.823 -0.036 0.000 0.678 36 V HN 0.242 nan 8.190 nan 0.000 0.464 37 D N 0.253 120.593 120.400 -0.101 0.000 2.103 37 D HA -0.083 4.557 4.640 -0.001 0.000 0.199 37 D C 2.138 178.347 176.300 -0.152 0.000 0.978 37 D CA 1.262 55.200 54.000 -0.102 0.000 0.829 37 D CB -0.089 40.676 40.800 -0.059 0.000 0.981 37 D HN 0.286 nan 8.370 nan 0.000 0.464 38 V N 1.005 120.788 119.914 -0.219 0.000 2.273 38 V HA -0.100 4.020 4.120 -0.001 0.000 0.242 38 V C 2.512 178.397 176.094 -0.348 0.000 1.035 38 V CA 1.011 63.137 62.300 -0.290 0.000 1.013 38 V CB -0.321 31.269 31.823 -0.387 0.000 0.652 38 V HN 0.129 nan 8.190 nan 0.000 0.452 39 L N 0.113 121.063 121.223 -0.456 0.000 2.446 39 L HA 0.287 4.626 4.340 -0.001 0.000 0.219 39 L C 1.760 178.438 176.870 -0.321 0.000 1.116 39 L CA 0.943 55.538 54.840 -0.410 0.000 0.844 39 L CB -0.387 41.373 42.059 -0.499 0.000 0.970 39 L HN 0.630 nan 8.230 nan 0.000 0.457 40 G N 0.768 109.393 108.800 -0.293 0.000 2.136 40 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.242 40 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.242 40 G C 0.255 174.883 174.900 -0.454 0.000 0.989 40 G CA -0.175 44.734 45.100 -0.318 0.000 0.682 40 G HN 0.198 nan 8.290 nan 0.000 0.522 41 L N 0.955 121.963 121.223 -0.358 0.000 2.482 41 L HA 0.312 4.651 4.340 -0.001 0.000 0.273 41 L C 0.960 177.592 176.870 -0.396 0.000 1.228 41 L CA -0.424 54.214 54.840 -0.337 0.000 0.827 41 L CB 0.352 42.291 42.059 -0.201 0.000 1.099 41 L HN 0.208 nan 8.230 nan 0.000 0.494 42 H N 1.260 120.331 119.070 0.001 0.000 2.467 42 H HA 0.253 4.808 4.556 -0.001 0.000 0.326 42 H C -0.640 174.695 175.328 0.011 0.000 1.094 42 H CA -0.697 55.362 56.048 0.019 0.000 1.253 42 H CB 1.721 31.509 29.762 0.044 0.000 1.439 42 H HN 0.197 nan 8.280 nan 0.000 0.479 43 V N 3.256 123.229 119.914 0.098 0.000 2.427 43 V HA -0.037 4.082 4.120 -0.001 0.000 0.268 43 V C 1.047 177.176 176.094 0.059 0.000 1.046 43 V CA 0.219 62.556 62.300 0.062 0.000 0.970 43 V CB 1.131 32.970 31.823 0.028 0.000 1.001 43 V HN 0.837 nan 8.190 nan 0.000 0.476 44 S N 3.534 119.259 115.700 0.042 0.000 2.458 44 S HA 0.156 4.625 4.470 -0.001 0.000 0.223 44 S C -0.132 174.516 174.600 0.079 0.000 1.019 44 S CA 0.487 58.654 58.200 -0.054 0.000 0.937 44 S CB 0.043 63.017 63.200 -0.376 0.000 0.788 44 S HN 0.750 nan 8.310 nan 0.000 0.511 45 Y N 0.365 120.678 120.300 0.022 0.000 2.583 45 Y HA 0.482 5.031 4.550 -0.001 0.000 0.330 45 Y C -1.614 174.374 175.900 0.148 0.000 1.185 45 Y CA -1.100 57.028 58.100 0.047 0.000 1.107 45 Y CB 0.842 39.265 38.460 -0.062 0.000 1.344 45 Y HN 0.032 nan 8.280 nan 0.000 0.463 46 E N 3.785 123.449 120.200 -0.894 0.000 2.352 46 E HA 0.524 4.873 4.350 -0.001 0.000 0.280 46 E C -2.030 174.171 176.600 -0.665 0.000 0.930 46 E CA -0.556 55.560 56.400 -0.472 0.000 0.765 46 E CB 2.139 31.702 29.700 -0.229 0.000 1.219 46 E HN 0.690 nan 8.360 nan 0.000 0.434 47 D N 1.663 121.925 120.400 -0.230 0.000 3.057 47 D HA 0.163 4.802 4.640 -0.001 0.000 0.328 47 D C 0.190 176.478 176.300 -0.020 0.000 1.317 47 D CA -0.441 53.498 54.000 -0.102 0.000 0.973 47 D CB 0.013 40.835 40.800 0.037 0.000 1.424 47 D HN 0.342 nan 8.370 nan 0.000 0.569 48 E N -0.670 119.536 120.200 0.011 0.000 2.358 48 E HA 0.109 4.458 4.350 -0.001 0.000 0.195 48 E C 0.808 177.421 176.600 0.022 0.000 1.010 48 E CA 0.769 57.177 56.400 0.012 0.000 0.856 48 E CB -0.203 29.506 29.700 0.015 0.000 0.795 48 E HN 0.307 nan 8.360 nan 0.000 0.504 49 N N -0.215 118.510 118.700 0.042 0.000 2.407 49 N HA 0.096 4.835 4.740 -0.001 0.000 0.182 49 N C -0.049 175.480 175.510 0.032 0.000 1.079 49 N CA 0.305 53.380 53.050 0.041 0.000 0.882 49 N CB 0.695 39.216 38.487 0.057 0.000 1.106 49 N HN 0.142 nan 8.380 nan 0.000 0.461 50 Q N -0.016 119.818 119.800 0.057 0.000 2.418 50 Q HA 0.553 4.892 4.340 -0.001 0.000 0.282 50 Q C -1.262 174.759 176.000 0.035 0.000 1.044 50 Q CA -0.465 55.346 55.803 0.014 0.000 0.813 50 Q CB 3.062 31.839 28.738 0.064 0.000 1.428 50 Q HN -0.008 nan 8.270 nan 0.000 0.402 51 I N 1.580 122.100 120.570 -0.083 0.000 2.499 51 I HA 0.378 4.548 4.170 -0.001 0.000 0.288 51 I C -1.399 174.632 176.117 -0.144 0.000 1.048 51 I CA -0.762 60.525 61.300 -0.023 0.000 1.062 51 I CB 1.342 39.319 38.000 -0.038 0.000 1.238 51 I HN 0.538 nan 8.210 nan 0.000 0.426 52 Y N 6.453 126.745 120.300 -0.013 0.000 2.331 52 Y HA 0.625 5.174 4.550 -0.001 0.000 0.338 52 Y C -0.260 175.624 175.900 -0.026 0.000 0.976 52 Y CA -0.606 57.468 58.100 -0.042 0.000 1.137 52 Y CB 1.455 39.953 38.460 0.065 0.000 1.172 52 Y HN 0.299 nan 8.280 nan 0.000 0.478 53 L N 4.971 126.241 121.223 0.078 0.000 2.354 53 L HA 0.740 5.080 4.340 -0.001 0.000 0.269 53 L C -0.584 176.360 176.870 0.123 0.000 1.005 53 L CA -1.094 53.786 54.840 0.065 0.000 0.819 53 L CB 2.471 44.522 42.059 -0.013 0.000 1.311 53 L HN 0.639 nan 8.230 nan 0.000 0.423 54 R N 0.055 120.630 120.500 0.125 0.000 2.808 54 R HA 0.724 5.064 4.340 -0.001 0.000 0.272 54 R C -0.810 175.613 176.300 0.204 0.000 0.995 54 R CA -0.729 55.465 56.100 0.156 0.000 0.917 54 R CB 1.789 32.142 30.300 0.088 0.000 1.217 54 R HN 0.620 nan 8.270 nan 0.000 0.471 55 S N 0.607 116.446 115.700 0.231 0.000 2.645 55 S HA 0.156 4.626 4.470 -0.001 0.000 0.266 55 S C 0.629 175.404 174.600 0.293 0.000 1.258 55 S CA -0.746 57.617 58.200 0.271 0.000 0.990 55 S CB 0.445 63.830 63.200 0.309 0.000 0.967 55 S HN 0.590 nan 8.310 nan 0.000 0.556 56 F N 1.196 121.234 119.950 0.147 0.000 2.161 56 F HA -0.004 4.522 4.527 -0.001 0.000 0.300 56 F C 2.117 177.953 175.800 0.060 0.000 1.089 56 F CA 1.736 59.776 58.000 0.066 0.000 1.282 56 F CB -0.278 38.796 39.000 0.124 0.000 1.010 56 F HN 0.756 nan 8.300 nan 0.000 0.485 57 E N -0.543 119.754 120.200 0.163 0.000 2.476 57 E HA -0.003 4.347 4.350 -0.001 0.000 0.196 57 E C 0.131 176.766 176.600 0.058 0.000 1.029 57 E CA -0.163 56.288 56.400 0.084 0.000 0.896 57 E CB 0.159 29.960 29.700 0.170 0.000 1.012 57 E HN 0.188 nan 8.360 nan 0.000 0.475 58 E N 0.437 120.667 120.200 0.051 0.000 2.354 58 E HA 0.031 4.380 4.350 -0.001 0.000 0.269 58 E C 0.058 176.666 176.600 0.015 0.000 1.036 58 E CA -0.167 56.238 56.400 0.009 0.000 0.876 58 E CB 0.430 30.123 29.700 -0.013 0.000 1.009 58 E HN 0.129 nan 8.360 nan 0.000 0.416 59 F N 4.242 124.125 119.950 -0.113 0.000 2.727 59 F HA 0.327 4.854 4.527 -0.001 0.000 0.302 59 F C 0.615 176.321 175.800 -0.156 0.000 1.107 59 F CA -0.644 57.264 58.000 -0.153 0.000 1.277 59 F CB -0.461 38.401 39.000 -0.231 0.000 1.079 59 F HN 0.379 nan 8.300 nan 0.000 0.594 60 I N -0.360 119.672 120.570 -0.897 0.000 3.269 60 I HA 0.096 4.266 4.170 -0.001 0.000 0.287 60 I C 2.010 177.995 176.117 -0.219 0.000 1.152 60 I CA -0.336 60.649 61.300 -0.526 0.000 1.263 60 I CB 0.278 37.974 38.000 -0.506 0.000 1.439 60 I HN 0.143 nan 8.210 nan 0.000 0.637 61 H N 1.992 120.913 119.070 -0.249 0.000 2.389 61 H HA -0.068 4.488 4.556 -0.001 0.000 0.299 61 H C -0.173 175.152 175.328 -0.004 0.000 1.081 61 H CA 1.782 57.764 56.048 -0.111 0.000 1.345 61 H CB 0.186 29.902 29.762 -0.076 0.000 1.393 61 H HN 0.817 nan 8.280 nan 0.000 0.520 62 H N -2.844 116.217 119.070 -0.015 0.000 3.037 62 H HA 0.168 4.723 4.556 -0.001 0.000 0.336 62 H C -0.708 174.641 175.328 0.034 0.000 1.323 62 H CA -0.612 55.434 56.048 -0.004 0.000 1.159 62 H CB 0.479 30.296 29.762 0.091 0.000 1.882 62 H HN 0.038 nan 8.280 nan 0.000 0.535 63 N N -0.309 118.539 118.700 0.247 0.000 2.273 63 N HA 0.180 4.919 4.740 -0.001 0.000 0.192 63 N C -0.616 175.108 175.510 0.356 0.000 1.132 63 N CA 0.008 53.228 53.050 0.283 0.000 0.887 63 N CB 1.068 39.734 38.487 0.298 0.000 1.048 63 N HN 0.218 nan 8.380 nan 0.000 0.490 64 L N 0.971 122.366 121.223 0.288 0.000 2.493 64 L HA 0.488 4.827 4.340 -0.001 0.000 0.265 64 L C -1.727 175.093 176.870 -0.084 0.000 0.954 64 L CA -0.821 54.101 54.840 0.136 0.000 0.844 64 L CB 2.061 44.162 42.059 0.069 0.000 1.302 64 L HN -0.296 nan 8.230 nan 0.000 0.405 65 V N 5.808 125.605 119.914 -0.194 0.000 2.409 65 V HA 0.481 4.601 4.120 -0.001 0.000 0.291 65 V C -0.250 175.639 176.094 -0.342 0.000 1.020 65 V CA -0.559 61.447 62.300 -0.489 0.000 0.848 65 V CB 1.587 33.014 31.823 -0.659 0.000 0.990 65 V HN 0.564 nan 8.190 nan 0.000 0.430 66 L N 4.515 125.536 121.223 -0.337 0.000 2.257 66 L HA 0.555 4.895 4.340 -0.001 0.000 0.290 66 L C 0.162 176.920 176.870 -0.186 0.000 1.044 66 L CA -0.019 54.689 54.840 -0.221 0.000 0.810 66 L CB 1.305 43.263 42.059 -0.169 0.000 1.193 66 L HN 0.566 nan 8.230 nan 0.000 0.425 67 T N 2.857 117.334 114.554 -0.129 0.000 2.792 67 T HA 0.208 4.557 4.350 -0.001 0.000 0.280 67 T C -0.112 174.568 174.700 -0.034 0.000 0.990 67 T CA -0.652 61.396 62.100 -0.087 0.000 0.960 67 T CB 1.638 70.458 68.868 -0.080 0.000 0.939 67 T HN 0.424 nan 8.240 nan 0.000 0.439 68 K N 2.269 122.659 120.400 -0.017 0.000 2.401 68 K HA 0.498 4.818 4.320 -0.001 0.000 0.278 68 K C 0.251 176.851 176.600 0.001 0.000 1.018 68 K CA -0.062 56.224 56.287 -0.001 0.000 0.981 68 K CB 0.120 32.623 32.500 0.005 0.000 0.933 68 K HN 0.838 nan 8.250 nan 0.000 0.477 69 G N 2.989 111.791 108.800 0.004 0.000 2.550 69 G HA2 0.289 4.249 3.960 -0.001 0.000 0.293 69 G HA3 0.289 4.249 3.960 -0.001 0.000 0.293 69 G C -2.572 172.328 174.900 -0.000 0.000 1.402 69 G CA -0.860 44.241 45.100 0.002 0.000 0.784 69 G HN 0.467 nan 8.290 nan 0.000 0.482 70 P HA 0.192 nan 4.420 nan 0.000 0.234 70 P C 0.049 177.342 177.300 -0.013 0.000 1.175 70 P CA 0.369 63.464 63.100 -0.008 0.000 0.801 70 P CB 0.892 32.587 31.700 -0.009 0.000 0.891 71 V N 0.961 120.868 119.914 -0.011 0.000 2.443 71 V HA 0.532 4.651 4.120 -0.001 0.000 0.293 71 V C 0.185 176.277 176.094 -0.002 0.000 1.021 71 V CA -1.424 60.867 62.300 -0.016 0.000 0.848 71 V CB 1.231 33.041 31.823 -0.021 0.000 0.998 71 V HN 0.081 nan 8.190 nan 0.000 0.424 72 A N 4.118 126.931 122.820 -0.011 0.000 2.524 72 A HA 0.768 5.087 4.320 -0.001 0.000 0.250 72 A C 0.483 178.118 177.584 0.085 0.000 1.078 72 A CA 0.831 52.883 52.037 0.024 0.000 0.761 72 A CB 0.081 19.008 19.000 -0.121 0.000 1.012 72 A HN 1.901 nan 8.150 nan 0.000 0.500 73 A N 1.844 124.795 122.820 0.219 0.000 2.549 73 A HA 0.524 4.844 4.320 -0.001 0.000 0.291 73 A C -1.048 176.559 177.584 0.039 0.000 1.034 73 A CA -0.627 51.499 52.037 0.148 0.000 0.655 73 A CB 0.175 19.189 19.000 0.023 0.000 1.299 73 A HN 1.896 nan 8.150 nan 0.000 0.427 74 L N 0.895 122.096 121.223 -0.036 0.000 2.361 74 L HA 0.514 4.853 4.340 -0.001 0.000 0.278 74 L C 1.109 177.911 176.870 -0.113 0.000 1.113 74 L CA 0.584 55.349 54.840 -0.125 0.000 0.849 74 L CB 0.572 42.559 42.059 -0.120 0.000 1.155 74 L HN 0.871 nan 8.230 nan 0.000 0.452 75 K N 3.968 124.287 120.400 -0.134 0.000 2.276 75 K HA 0.481 4.800 4.320 -0.001 0.000 0.198 75 K C -0.212 176.291 176.600 -0.162 0.000 1.052 75 K CA 0.619 56.833 56.287 -0.122 0.000 0.984 75 K CB 0.400 32.842 32.500 -0.097 0.000 0.836 75 K HN 0.736 nan 8.250 nan 0.000 0.490 76 A N 1.510 124.205 122.820 -0.209 0.000 2.532 76 A HA 0.415 4.734 4.320 -0.001 0.000 0.296 76 A C -1.216 176.101 177.584 -0.445 0.000 1.058 76 A CA -0.945 50.923 52.037 -0.282 0.000 0.729 76 A CB 0.839 19.673 19.000 -0.276 0.000 1.285 76 A HN 0.239 nan 8.150 nan 0.000 0.396 77 M N 2.009 121.288 119.600 -0.536 0.000 2.101 77 M HA 0.772 5.252 4.480 -0.001 0.000 0.340 77 M C -0.178 175.557 176.300 -0.941 0.000 1.057 77 M CA -0.454 54.239 55.300 -1.011 0.000 0.984 77 M CB 1.452 33.249 32.600 -1.339 0.000 1.560 77 M HN 0.875 nan 8.290 nan 0.000 0.435 78 A N 4.119 126.362 122.820 -0.961 0.000 2.304 78 A HA 0.886 5.205 4.320 -0.001 0.000 0.323 78 A C -1.397 175.814 177.584 -0.621 0.000 1.195 78 A CA -0.518 51.074 52.037 -0.743 0.000 0.826 78 A CB 0.625 19.001 19.000 -1.041 0.000 1.184 78 A HN 0.815 nan 8.150 nan 0.000 0.496 79 F N 0.889 120.701 119.950 -0.230 0.000 2.508 79 F HA 0.581 5.107 4.527 -0.001 0.000 0.325 79 F C 0.708 176.362 175.800 -0.244 0.000 1.090 79 F CA -0.518 57.391 58.000 -0.152 0.000 0.945 79 F CB 1.836 40.760 39.000 -0.126 0.000 1.156 79 F HN 0.614 nan 8.300 nan 0.000 0.463 80 R N 2.293 122.677 120.500 -0.194 0.000 2.349 80 R HA 0.664 5.003 4.340 -0.001 0.000 0.299 80 R C -0.906 175.300 176.300 -0.156 0.000 1.027 80 R CA -0.594 55.158 56.100 -0.581 0.000 0.958 80 R CB 1.160 31.110 30.300 -0.584 0.000 1.047 80 R HN 0.658 nan 8.270 nan 0.000 0.468 81 V N 1.720 121.585 119.914 -0.081 0.000 2.966 81 V HA 0.422 4.541 4.120 -0.001 0.000 0.317 81 V C 1.176 177.367 176.094 0.162 0.000 1.070 81 V CA -0.749 61.593 62.300 0.070 0.000 1.008 81 V CB 1.778 33.668 31.823 0.111 0.000 1.070 81 V HN 0.919 nan 8.190 nan 0.000 0.457 82 R N 0.711 121.271 120.500 0.099 0.000 2.115 82 R HA 0.067 4.406 4.340 -0.001 0.000 0.226 82 R C 0.783 177.116 176.300 0.055 0.000 1.100 82 R CA 1.546 57.715 56.100 0.116 0.000 0.980 82 R CB -0.016 30.299 30.300 0.026 0.000 0.875 82 R HN 1.054 nan 8.270 nan 0.000 0.445 83 T N -4.885 109.593 114.554 -0.128 0.000 2.864 83 T HA 0.365 4.714 4.350 -0.001 0.000 0.299 83 T C -2.449 171.992 174.700 -0.432 0.000 1.166 83 T CA -1.921 59.871 62.100 -0.512 0.000 1.007 83 T CB 2.211 70.906 68.868 -0.288 0.000 1.219 83 T HN -0.259 nan 8.240 nan 0.000 0.506 84 P HA -0.137 nan 4.420 nan 0.000 0.216 84 P C 1.567 178.835 177.300 -0.052 0.000 1.150 84 P CA 1.107 64.110 63.100 -0.163 0.000 0.837 84 P CB 0.080 31.698 31.700 -0.137 0.000 0.786 85 E N -0.124 120.022 120.200 -0.089 0.000 2.338 85 E HA -0.207 4.142 4.350 -0.001 0.000 0.197 85 E C 0.900 177.487 176.600 -0.022 0.000 1.007 85 E CA 1.139 57.515 56.400 -0.040 0.000 0.849 85 E CB -0.864 28.806 29.700 -0.050 0.000 0.774 85 E HN 0.283 nan 8.360 nan 0.000 0.506 86 D N 0.914 121.297 120.400 -0.029 0.000 2.269 86 D HA -0.058 4.581 4.640 -0.001 0.000 0.208 86 D C 2.012 178.325 176.300 0.021 0.000 0.963 86 D CA 0.699 54.689 54.000 -0.018 0.000 0.864 86 D CB 0.414 41.200 40.800 -0.023 0.000 0.936 86 D HN 0.148 nan 8.370 nan 0.000 0.505 87 V N 1.335 121.297 119.914 0.080 0.000 2.453 87 V HA -0.185 3.934 4.120 -0.001 0.000 0.247 87 V C 1.850 178.008 176.094 0.106 0.000 1.048 87 V CA 1.416 63.799 62.300 0.139 0.000 1.049 87 V CB -0.344 31.601 31.823 0.204 0.000 0.672 87 V HN -0.017 nan 8.190 nan 0.000 0.457 88 D N 0.359 120.803 120.400 0.075 0.000 2.117 88 D HA -0.139 4.500 4.640 -0.001 0.000 0.197 88 D C 2.259 178.593 176.300 0.057 0.000 0.987 88 D CA 1.223 55.263 54.000 0.065 0.000 0.829 88 D CB -0.179 40.647 40.800 0.043 0.000 0.961 88 D HN 0.414 nan 8.370 nan 0.000 0.460 89 K N 0.453 120.870 120.400 0.028 0.000 2.057 89 K HA 0.008 4.327 4.320 -0.001 0.000 0.206 89 K C 2.138 178.752 176.600 0.024 0.000 1.050 89 K CA 1.073 57.369 56.287 0.016 0.000 0.935 89 K CB -0.097 32.386 32.500 -0.028 0.000 0.715 89 K HN 0.025 nan 8.250 nan 0.000 0.439 90 A N 1.594 124.397 122.820 -0.030 0.000 1.883 90 A HA -0.274 4.045 4.320 -0.001 0.000 0.217 90 A C 2.109 179.801 177.584 0.179 0.000 1.186 90 A CA 1.860 53.863 52.037 -0.057 0.000 0.624 90 A CB -0.523 18.319 19.000 -0.264 0.000 0.822 90 A HN 0.404 nan 8.150 nan 0.000 0.444 91 E N -0.387 119.911 120.200 0.162 0.000 2.051 91 E HA -0.128 4.222 4.350 -0.001 0.000 0.192 91 E C 2.178 178.887 176.600 0.181 0.000 0.991 91 E CA 1.042 57.559 56.400 0.194 0.000 0.799 91 E CB -0.254 29.536 29.700 0.151 0.000 0.748 91 E HN 0.552 nan 8.360 nan 0.000 0.449 92 A N 0.079 122.980 122.820 0.135 0.000 1.933 92 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 92 A C 2.008 179.656 177.584 0.106 0.000 1.175 92 A CA 1.386 53.483 52.037 0.101 0.000 0.628 92 A CB -0.860 18.184 19.000 0.073 0.000 0.814 92 A HN 0.545 nan 8.150 nan 0.000 0.444 93 Y N -1.211 119.081 120.300 -0.014 0.000 2.145 93 Y HA -0.252 4.297 4.550 -0.001 0.000 0.286 93 Y C 2.167 177.992 175.900 -0.125 0.000 1.145 93 Y CA 2.188 60.227 58.100 -0.102 0.000 1.148 93 Y CB -0.349 37.994 38.460 -0.195 0.000 0.981 93 Y HN 0.380 nan 8.280 nan 0.000 0.507 94 Y N 0.152 120.579 120.300 0.210 0.000 2.439 94 Y HA -0.213 4.336 4.550 -0.001 0.000 0.292 94 Y C 2.425 178.353 175.900 0.047 0.000 1.130 94 Y CA 1.159 59.343 58.100 0.140 0.000 1.254 94 Y CB -0.242 38.331 38.460 0.189 0.000 1.000 94 Y HN 0.209 nan 8.280 nan 0.000 0.554 95 Q N 0.240 120.134 119.800 0.156 0.000 2.050 95 Q HA -0.239 4.100 4.340 -0.001 0.000 0.202 95 Q C 2.108 178.114 176.000 0.009 0.000 0.980 95 Q CA 1.539 57.390 55.803 0.080 0.000 0.840 95 Q CB -0.425 28.353 28.738 0.066 0.000 0.898 95 Q HN 0.605 nan 8.270 nan 0.000 0.424 96 E N 0.598 120.769 120.200 -0.049 0.000 2.150 96 E HA -0.105 4.245 4.350 -0.001 0.000 0.193 96 E C 1.861 178.383 176.600 -0.130 0.000 0.985 96 E CA 0.316 56.654 56.400 -0.104 0.000 0.814 96 E CB 0.039 29.640 29.700 -0.164 0.000 0.752 96 E HN 0.260 nan 8.360 nan 0.000 0.466 97 L N -0.290 120.835 121.223 -0.164 0.000 2.622 97 L HA 0.030 4.370 4.340 -0.001 0.000 0.233 97 L C 1.391 178.229 176.870 -0.054 0.000 1.156 97 L CA 0.558 55.316 54.840 -0.137 0.000 0.866 97 L CB -0.202 41.759 42.059 -0.162 0.000 0.980 97 L HN 0.421 nan 8.230 nan 0.000 0.448 98 G N -0.774 108.014 108.800 -0.019 0.000 2.147 98 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.244 98 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.244 98 G C 0.199 175.112 174.900 0.022 0.000 1.005 98 G CA 0.023 45.121 45.100 -0.003 0.000 0.713 98 G HN 0.345 nan 8.290 nan 0.000 0.515 99 C N 0.305 119.648 119.300 0.071 0.000 2.466 99 C HA 0.633 5.093 4.460 -0.001 0.000 0.379 99 C C 1.341 176.379 174.990 0.079 0.000 1.251 99 C CA -0.869 58.203 59.018 0.091 0.000 2.263 99 C CB 0.993 28.858 27.740 0.209 0.000 2.511 99 C HN 0.600 nan 8.230 nan 0.000 0.573 100 R N 1.445 121.971 120.500 0.043 0.000 2.537 100 R HA 0.382 4.721 4.340 -0.001 0.000 0.280 100 R C 0.151 176.481 176.300 0.051 0.000 1.058 100 R CA 0.579 56.703 56.100 0.039 0.000 1.057 100 R CB 0.586 30.894 30.300 0.014 0.000 0.973 100 R HN 0.993 nan 8.270 nan 0.000 0.438 101 T N 0.060 114.658 114.554 0.073 0.000 2.896 101 T HA 0.431 4.780 4.350 -0.001 0.000 0.297 101 T C -0.963 173.808 174.700 0.118 0.000 1.108 101 T CA -0.930 61.227 62.100 0.095 0.000 1.004 101 T CB 2.165 71.113 68.868 0.133 0.000 1.159 101 T HN 0.640 nan 8.240 nan 0.000 0.499 102 E N 0.456 120.757 120.200 0.168 0.000 2.291 102 E HA 0.514 4.864 4.350 -0.001 0.000 0.276 102 E C -1.461 175.341 176.600 0.337 0.000 0.896 102 E CA -0.749 55.792 56.400 0.236 0.000 0.774 102 E CB 1.889 31.764 29.700 0.292 0.000 1.227 102 E HN 0.668 nan 8.360 nan 0.000 0.413 103 R N 3.454 124.091 120.500 0.228 0.000 2.439 103 R HA 0.440 4.780 4.340 -0.001 0.000 0.310 103 R C -1.235 175.100 176.300 0.059 0.000 0.955 103 R CA -0.419 55.798 56.100 0.195 0.000 0.853 103 R CB 0.998 31.387 30.300 0.149 0.000 1.171 103 R HN 0.418 nan 8.270 nan 0.000 0.449 104 R N 4.179 124.661 120.500 -0.030 0.000 2.409 104 R HA 0.172 4.511 4.340 -0.001 0.000 0.313 104 R C 0.445 176.701 176.300 -0.074 0.000 0.953 104 R CA -0.683 55.305 56.100 -0.186 0.000 0.849 104 R CB 1.729 31.681 30.300 -0.580 0.000 1.171 104 R HN 0.745 nan 8.270 nan 0.000 0.458 105 K N 0.890 121.267 120.400 -0.038 0.000 2.280 105 K HA -0.115 4.204 4.320 -0.001 0.000 0.202 105 K C -0.027 176.567 176.600 -0.010 0.000 1.047 105 K CA 1.391 57.681 56.287 0.004 0.000 0.942 105 K CB 0.302 32.805 32.500 0.006 0.000 0.739 105 K HN 0.347 nan 8.250 nan 0.000 0.457 106 D N 0.725 121.088 120.400 -0.062 0.000 2.440 106 D HA 0.187 4.826 4.640 -0.001 0.000 0.216 106 D C 0.261 176.504 176.300 -0.094 0.000 1.150 106 D CA 0.731 54.690 54.000 -0.069 0.000 0.832 106 D CB 0.937 41.689 40.800 -0.080 0.000 0.992 106 D HN 0.462 nan 8.370 nan 0.000 0.502 107 G N 0.244 108.980 108.800 -0.107 0.000 2.758 107 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.686 107 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.686 107 G C 0.128 174.924 174.900 -0.174 0.000 1.389 107 G CA -0.751 44.314 45.100 -0.059 0.000 0.845 107 G HN 0.145 nan 8.290 nan 0.000 0.572 108 F N 0.145 120.111 119.950 0.026 0.000 2.530 108 F HA 0.365 4.891 4.527 -0.001 0.000 0.292 108 F C 1.759 177.573 175.800 0.022 0.000 1.109 108 F CA 1.114 59.132 58.000 0.031 0.000 1.450 108 F CB 0.506 39.539 39.000 0.055 0.000 1.114 108 F HN 0.704 nan 8.300 nan 0.000 0.560 109 V N -2.723 117.309 119.914 0.197 0.000 3.074 109 V HA 0.456 4.575 4.120 -0.001 0.000 0.314 109 V C -0.340 175.765 176.094 0.019 0.000 1.117 109 V CA -1.804 60.578 62.300 0.138 0.000 1.014 109 V CB 1.531 33.416 31.823 0.104 0.000 1.057 109 V HN -0.139 nan 8.190 nan 0.000 0.438 110 K N 1.086 121.450 120.400 -0.059 0.000 2.414 110 K HA 0.413 4.732 4.320 -0.001 0.000 0.272 110 K C 1.183 177.433 176.600 -0.583 0.000 0.993 110 K CA 0.887 56.895 56.287 -0.464 0.000 0.964 110 K CB 0.417 32.373 32.500 -0.907 0.000 0.925 110 K HN 1.661 nan 8.250 nan 0.000 0.487 111 G N 1.518 109.923 108.800 -0.658 0.000 2.179 111 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.260 111 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.260 111 G C 0.006 174.705 174.900 -0.334 0.000 0.977 111 G CA -0.238 44.435 45.100 -0.712 0.000 0.641 111 G HN 0.442 nan 8.290 nan 0.000 0.533 112 I N 0.805 121.224 120.570 -0.253 0.000 2.509 112 I HA 0.602 4.771 4.170 -0.001 0.000 0.293 112 I C 1.184 177.243 176.117 -0.096 0.000 1.020 112 I CA -0.002 61.157 61.300 -0.236 0.000 1.088 112 I CB 1.188 38.987 38.000 -0.335 0.000 1.267 112 I HN 0.110 nan 8.210 nan 0.000 0.430 113 G N 3.583 112.381 108.800 -0.005 0.000 2.975 113 G HA2 0.056 4.016 3.960 -0.001 0.000 0.159 113 G HA3 0.056 4.016 3.960 -0.001 0.000 0.159 113 G C -0.413 174.554 174.900 0.112 0.000 1.525 113 G CA -0.099 45.029 45.100 0.047 0.000 1.075 113 G HN 0.567 nan 8.290 nan 0.000 0.574 114 D N 0.784 121.273 120.400 0.149 0.000 2.581 114 D HA 0.386 5.025 4.640 -0.001 0.000 0.238 114 D C 0.077 176.542 176.300 0.275 0.000 1.145 114 D CA 0.799 54.903 54.000 0.173 0.000 0.866 114 D CB 0.248 41.149 40.800 0.168 0.000 1.151 114 D HN 0.543 nan 8.370 nan 0.000 0.500 115 A N 3.665 126.655 122.820 0.282 0.000 2.515 115 A HA 0.609 4.928 4.320 -0.001 0.000 0.298 115 A C -1.579 176.278 177.584 0.456 0.000 1.059 115 A CA -0.866 51.424 52.037 0.422 0.000 0.698 115 A CB 1.455 20.747 19.000 0.487 0.000 1.289 115 A HN 0.554 nan 8.150 nan 0.000 0.404 116 L N 1.549 123.044 121.223 0.453 0.000 2.333 116 L HA 0.722 5.061 4.340 -0.001 0.000 0.280 116 L C -0.168 176.897 176.870 0.325 0.000 1.004 116 L CA -0.110 54.973 54.840 0.405 0.000 0.820 116 L CB 1.318 43.598 42.059 0.368 0.000 1.247 116 L HN 0.772 nan 8.230 nan 0.000 0.416 117 R N 3.504 124.122 120.500 0.197 0.000 2.604 117 R HA 0.875 5.214 4.340 -0.001 0.000 0.287 117 R C -1.252 175.047 176.300 -0.001 0.000 0.970 117 R CA -0.717 55.342 56.100 -0.068 0.000 0.946 117 R CB 2.179 32.165 30.300 -0.525 0.000 1.127 117 R HN 0.608 nan 8.270 nan 0.000 0.473 118 V N -1.444 118.436 119.914 -0.058 0.000 3.049 118 V HA 0.489 4.608 4.120 -0.001 0.000 0.309 118 V C -0.973 175.057 176.094 -0.106 0.000 1.148 118 V CA -1.052 61.191 62.300 -0.093 0.000 0.990 118 V CB 2.278 33.925 31.823 -0.295 0.000 1.039 118 V HN 0.728 nan 8.190 nan 0.000 0.430 119 E N 3.092 123.242 120.200 -0.083 0.000 2.046 119 E HA 0.337 4.687 4.350 -0.001 0.000 0.279 119 E C -0.837 175.711 176.600 -0.087 0.000 0.989 119 E CA -0.505 55.841 56.400 -0.090 0.000 0.798 119 E CB 0.992 30.648 29.700 -0.074 0.000 1.086 119 E HN 0.923 nan 8.360 nan 0.000 0.399 120 D N 3.482 123.805 120.400 -0.129 0.000 2.398 120 D HA 0.069 4.708 4.640 -0.001 0.000 0.247 120 D C -1.722 174.498 176.300 -0.134 0.000 1.227 120 D CA -1.994 51.953 54.000 -0.087 0.000 0.980 120 D CB 0.633 41.327 40.800 -0.177 0.000 1.106 120 D HN 0.057 nan 8.370 nan 0.000 0.493 121 P HA -0.020 nan 4.420 nan 0.000 0.223 121 P C 1.100 178.273 177.300 -0.211 0.000 1.144 121 P CA 0.974 63.910 63.100 -0.273 0.000 0.783 121 P CB 0.063 31.487 31.700 -0.461 0.000 0.771 122 L N -2.481 118.645 121.223 -0.163 0.000 2.592 122 L HA 0.308 4.647 4.340 -0.001 0.000 0.227 122 L C 1.415 178.264 176.870 -0.036 0.000 1.127 122 L CA 0.580 55.428 54.840 0.014 0.000 0.884 122 L CB -0.863 41.330 42.059 0.223 0.000 1.065 122 L HN 0.106 nan 8.230 nan 0.000 0.457 123 G N 0.041 108.765 108.800 -0.127 0.000 2.141 123 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.242 123 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.242 123 G C -0.014 174.641 174.900 -0.409 0.000 0.982 123 G CA -0.381 44.564 45.100 -0.258 0.000 0.662 123 G HN 0.195 nan 8.290 nan 0.000 0.527 124 F N 1.359 121.196 119.950 -0.188 0.000 2.397 124 F HA 0.535 5.062 4.527 -0.001 0.000 0.331 124 F C -1.619 174.075 175.800 -0.177 0.000 1.090 124 F CA -2.430 55.468 58.000 -0.171 0.000 1.065 124 F CB 1.787 40.697 39.000 -0.150 0.000 1.184 124 F HN -0.141 nan 8.300 nan 0.000 0.499 125 P HA 0.093 nan 4.420 nan 0.000 0.274 125 P C -1.318 176.044 177.300 0.102 0.000 1.504 125 P CA -0.077 63.019 63.100 -0.006 0.000 1.011 125 P CB -0.046 31.602 31.700 -0.088 0.000 1.366 126 Y N 1.362 121.584 120.300 -0.131 0.000 2.299 126 Y HA 0.371 4.921 4.550 -0.001 0.000 0.326 126 Y C 1.107 176.799 175.900 -0.347 0.000 1.164 126 Y CA -1.273 56.691 58.100 -0.226 0.000 1.234 126 Y CB 1.133 39.504 38.460 -0.148 0.000 1.219 126 Y HN 0.388 nan 8.280 nan 0.000 0.497 127 E N 2.692 122.683 120.200 -0.349 0.000 2.238 127 E HA 0.541 4.890 4.350 -0.001 0.000 0.267 127 E C -1.995 174.393 176.600 -0.354 0.000 0.887 127 E CA -0.541 55.714 56.400 -0.242 0.000 0.769 127 E CB 1.042 30.644 29.700 -0.164 0.000 1.187 127 E HN 0.382 nan 8.360 nan 0.000 0.416 128 F N 4.521 124.635 119.950 0.272 0.000 2.507 128 F HA 0.539 5.066 4.527 -0.001 0.000 0.325 128 F C -0.483 175.541 175.800 0.373 0.000 1.116 128 F CA -0.721 57.446 58.000 0.277 0.000 0.930 128 F CB 1.244 40.372 39.000 0.214 0.000 1.146 128 F HN 0.409 nan 8.300 nan 0.000 0.447 129 F N 1.296 121.453 119.950 0.346 0.000 2.686 129 F HA 0.615 5.142 4.527 -0.001 0.000 0.311 129 F C -1.024 174.959 175.800 0.304 0.000 1.128 129 F CA -1.203 56.975 58.000 0.296 0.000 0.946 129 F CB 1.209 40.357 39.000 0.248 0.000 1.336 129 F HN 0.378 nan 8.300 nan 0.000 0.457 130 F N 0.662 120.742 119.950 0.217 0.000 2.532 130 F HA 0.458 4.985 4.527 -0.001 0.000 0.276 130 F C 0.517 176.514 175.800 0.328 0.000 0.911 130 F CA 0.370 58.438 58.000 0.113 0.000 1.196 130 F CB 0.079 39.139 39.000 0.100 0.000 1.087 130 F HN 0.520 nan 8.300 nan 0.000 0.775 131 E N 1.938 122.355 120.200 0.360 0.000 2.415 131 E HA 0.220 4.569 4.350 -0.001 0.000 0.260 131 E C -0.521 176.177 176.600 0.163 0.000 1.016 131 E CA 0.410 56.931 56.400 0.201 0.000 0.924 131 E CB 0.550 30.399 29.700 0.248 0.000 0.961 131 E HN 0.135 nan 8.360 nan 0.000 0.459 132 T N 1.997 116.589 114.554 0.063 0.000 2.923 132 T HA 0.185 4.535 4.350 -0.001 0.000 0.311 132 T C -0.711 174.034 174.700 0.074 0.000 1.183 132 T CA -0.735 61.389 62.100 0.039 0.000 1.020 132 T CB 1.504 70.416 68.868 0.073 0.000 1.165 132 T HN 0.259 nan 8.240 nan 0.000 0.482 133 T N 4.384 118.952 114.554 0.023 0.000 2.779 133 T HA 0.253 4.602 4.350 -0.001 0.000 0.296 133 T C 0.091 174.931 174.700 0.233 0.000 0.938 133 T CA 0.067 62.207 62.100 0.068 0.000 1.119 133 T CB -0.330 68.538 68.868 -0.000 0.000 0.891 133 T HN 0.514 nan 8.240 nan 0.000 0.526 134 H N 1.217 120.334 119.070 0.079 0.000 2.652 134 H HA 0.453 5.008 4.556 -0.001 0.000 0.349 134 H C 0.577 175.966 175.328 0.101 0.000 1.099 134 H CA -0.943 55.182 56.048 0.129 0.000 1.417 134 H CB 0.933 30.805 29.762 0.184 0.000 1.457 134 H HN 0.434 nan 8.280 nan 0.000 0.568 135 V N -0.156 119.876 119.914 0.197 0.000 3.181 135 V HA 0.277 4.396 4.120 -0.001 0.000 0.314 135 V C 0.087 176.234 176.094 0.088 0.000 1.173 135 V CA -1.256 61.106 62.300 0.105 0.000 1.052 135 V CB 1.864 33.699 31.823 0.020 0.000 1.123 135 V HN 0.806 nan 8.190 nan 0.000 0.454 136 E N 1.382 121.608 120.200 0.042 0.000 2.406 136 E HA 0.079 4.428 4.350 -0.001 0.000 0.258 136 E C 0.104 176.700 176.600 -0.006 0.000 1.043 136 E CA -0.250 56.161 56.400 0.019 0.000 0.929 136 E CB 0.457 30.153 29.700 -0.007 0.000 0.969 136 E HN 0.651 nan 8.360 nan 0.000 0.462 137 R N 5.205 125.715 120.500 0.016 0.000 2.296 137 R HA 0.063 4.402 4.340 -0.001 0.000 0.323 137 R C 0.438 176.704 176.300 -0.057 0.000 1.067 137 R CA -0.178 55.923 56.100 0.002 0.000 0.946 137 R CB 0.308 30.616 30.300 0.013 0.000 0.991 137 R HN 0.667 nan 8.270 nan 0.000 0.448 138 L N 5.487 126.563 121.223 -0.245 0.000 2.645 138 L HA 0.012 4.351 4.340 -0.001 0.000 0.234 138 L C 1.681 177.949 176.870 -1.005 0.000 1.165 138 L CA -0.270 54.244 54.840 -0.544 0.000 0.944 138 L CB -0.644 41.021 42.059 -0.657 0.000 1.149 138 L HN 0.754 nan 8.230 nan 0.000 0.446 139 H N -0.219 118.418 119.070 -0.722 0.000 2.489 139 H HA -0.125 4.431 4.556 -0.001 0.000 0.295 139 H C 1.389 176.380 175.328 -0.561 0.000 1.082 139 H CA 1.170 56.840 56.048 -0.630 0.000 1.295 139 H CB -0.093 29.557 29.762 -0.187 0.000 1.380 139 H HN 0.439 nan 8.280 nan 0.000 0.548 140 M N 0.590 119.637 119.600 -0.922 0.000 2.412 140 M HA 0.207 4.686 4.480 -0.001 0.000 0.315 140 M C 0.109 176.116 176.300 -0.488 0.000 1.092 140 M CA -0.188 54.675 55.300 -0.728 0.000 0.974 140 M CB 0.923 33.206 32.600 -0.528 0.000 1.437 140 M HN -0.110 nan 8.290 nan 0.000 0.524 141 R N 0.557 120.785 120.500 -0.453 0.000 4.164 141 R HA 0.100 4.439 4.340 -0.001 0.000 0.195 141 R C -0.042 176.358 176.300 0.167 0.000 1.712 141 R CA 0.107 56.139 56.100 -0.114 0.000 1.457 141 R CB -0.888 29.329 30.300 -0.138 0.000 1.387 141 R HN 0.375 nan 8.270 nan 0.000 0.785 142 Y N 0.538 120.977 120.300 0.231 0.000 2.509 142 Y HA -0.159 4.390 4.550 -0.001 0.000 0.293 142 Y C 2.002 178.017 175.900 0.192 0.000 1.133 142 Y CA 0.982 59.214 58.100 0.220 0.000 1.283 142 Y CB 0.055 38.542 38.460 0.045 0.000 1.001 142 Y HN 0.398 nan 8.280 nan 0.000 0.555 143 D N 0.150 120.712 120.400 0.270 0.000 2.263 143 D HA -0.175 4.465 4.640 -0.001 0.000 0.208 143 D C 1.354 177.772 176.300 0.197 0.000 0.971 143 D CA 1.241 55.355 54.000 0.190 0.000 0.867 143 D CB -0.406 40.470 40.800 0.128 0.000 0.929 143 D HN 0.396 nan 8.370 nan 0.000 0.492 144 L N -1.481 119.897 121.223 0.260 0.000 2.638 144 L HA 0.167 4.507 4.340 -0.001 0.000 0.232 144 L C 0.442 177.481 176.870 0.282 0.000 1.099 144 L CA -0.617 54.388 54.840 0.275 0.000 0.883 144 L CB -0.202 42.050 42.059 0.322 0.000 1.136 144 L HN -0.112 nan 8.230 nan 0.000 0.492 145 Y N 2.747 123.119 120.300 0.119 0.000 2.632 145 Y HA 0.052 4.601 4.550 -0.001 0.000 0.329 145 Y C 1.000 176.870 175.900 -0.050 0.000 1.174 145 Y CA -0.533 57.492 58.100 -0.126 0.000 1.469 145 Y CB 0.595 39.012 38.460 -0.071 0.000 1.242 145 Y HN 0.073 nan 8.280 nan 0.000 0.540 146 S N 4.088 119.533 115.700 -0.424 0.000 2.687 146 S HA 0.597 5.066 4.470 -0.001 0.000 0.283 146 S C 1.030 175.396 174.600 -0.390 0.000 1.170 146 S CA -0.426 57.598 58.200 -0.294 0.000 1.008 146 S CB 1.543 64.599 63.200 -0.240 0.000 1.026 146 S HN 0.950 nan 8.310 nan 0.000 0.541 147 A N 1.455 124.181 122.820 -0.156 0.000 2.125 147 A HA 0.224 4.543 4.320 -0.001 0.000 0.219 147 A C 1.640 179.161 177.584 -0.106 0.000 1.156 147 A CA 1.191 53.191 52.037 -0.060 0.000 0.671 147 A CB -1.160 17.844 19.000 0.007 0.000 0.794 147 A HN 1.258 nan 8.150 nan 0.000 0.459 148 G N -0.629 108.055 108.800 -0.193 0.000 3.805 148 G HA2 0.370 4.329 3.960 -0.001 0.000 0.290 148 G HA3 0.370 4.329 3.960 -0.001 0.000 0.290 148 G C -0.048 174.686 174.900 -0.277 0.000 1.077 148 G CA -0.117 44.871 45.100 -0.186 0.000 0.852 148 G HN 0.354 nan 8.290 nan 0.000 0.531 149 E N 1.099 121.015 120.200 -0.473 0.000 2.558 149 E HA 0.094 4.443 4.350 -0.001 0.000 0.255 149 E C 0.269 176.683 176.600 -0.311 0.000 0.968 149 E CA 0.091 56.164 56.400 -0.546 0.000 0.939 149 E CB 0.193 29.201 29.700 -1.154 0.000 0.921 149 E HN 0.203 nan 8.360 nan 0.000 0.477 150 L N 5.791 126.892 121.223 -0.203 0.000 2.278 150 L HA 0.141 4.481 4.340 -0.001 0.000 0.287 150 L C 1.258 178.153 176.870 0.042 0.000 1.072 150 L CA -0.576 54.216 54.840 -0.081 0.000 0.819 150 L CB 0.783 42.747 42.059 -0.159 0.000 1.176 150 L HN 0.600 nan 8.230 nan 0.000 0.435 151 V N 0.742 120.690 119.914 0.058 0.000 2.795 151 V HA 0.281 4.401 4.120 -0.001 0.000 0.243 151 V C 0.882 177.088 176.094 0.186 0.000 1.069 151 V CA 0.200 62.568 62.300 0.113 0.000 1.089 151 V CB -0.113 31.615 31.823 -0.159 0.000 0.756 151 V HN 0.801 nan 8.190 nan 0.000 0.471 152 R N -0.264 120.352 120.500 0.194 0.000 2.774 152 R HA 0.621 4.960 4.340 -0.001 0.000 0.272 152 R C -1.748 174.645 176.300 0.155 0.000 1.000 152 R CA -0.927 55.271 56.100 0.163 0.000 0.906 152 R CB 2.320 32.680 30.300 0.099 0.000 1.227 152 R HN 0.244 nan 8.270 nan 0.000 0.468 153 L N 1.319 122.526 121.223 -0.027 0.000 2.331 153 L HA 0.158 4.497 4.340 -0.001 0.000 0.278 153 L C 0.205 176.865 176.870 -0.350 0.000 1.106 153 L CA 0.830 55.418 54.840 -0.420 0.000 0.824 153 L CB 1.010 42.817 42.059 -0.419 0.000 1.142 153 L HN 0.751 nan 8.230 nan 0.000 0.443 154 D N 1.875 122.002 120.400 -0.454 0.000 2.725 154 D HA 0.099 4.739 4.640 -0.001 0.000 0.269 154 D C -0.257 175.780 176.300 -0.438 0.000 1.018 154 D CA 0.852 54.650 54.000 -0.335 0.000 0.956 154 D CB 0.317 40.978 40.800 -0.232 0.000 1.141 154 D HN 0.748 nan 8.370 nan 0.000 0.478 155 H N -2.838 115.832 119.070 -0.668 0.000 2.981 155 H HA 0.304 4.859 4.556 -0.001 0.000 0.327 155 H C -1.448 173.473 175.328 -0.678 0.000 1.342 155 H CA -0.885 54.704 56.048 -0.764 0.000 1.123 155 H CB 0.081 29.315 29.762 -0.879 0.000 1.851 155 H HN -0.088 nan 8.280 nan 0.000 0.531 156 F N 0.427 120.293 119.950 -0.141 0.000 2.483 156 F HA 0.431 4.958 4.527 -0.001 0.000 0.329 156 F C 0.576 176.295 175.800 -0.135 0.000 1.064 156 F CA -0.918 56.968 58.000 -0.190 0.000 0.986 156 F CB 1.312 40.170 39.000 -0.238 0.000 1.218 156 F HN 0.520 nan 8.300 nan 0.000 0.484 157 N N 1.219 119.854 118.700 -0.108 0.000 2.371 157 N HA 0.240 4.980 4.740 -0.001 0.000 0.291 157 N C -1.789 173.589 175.510 -0.219 0.000 1.053 157 N CA -0.427 52.461 53.050 -0.270 0.000 0.870 157 N CB 1.785 39.893 38.487 -0.631 0.000 1.503 157 N HN 0.712 nan 8.380 nan 0.000 0.485 158 Q N 1.306 120.968 119.800 -0.231 0.000 2.312 158 Q HA 0.514 4.854 4.340 -0.001 0.000 0.263 158 Q C -0.591 175.361 176.000 -0.080 0.000 0.995 158 Q CA -0.987 54.682 55.803 -0.223 0.000 0.853 158 Q CB 2.746 31.097 28.738 -0.645 0.000 1.300 158 Q HN 0.290 nan 8.270 nan 0.000 0.448 159 V N 1.714 121.701 119.914 0.122 0.000 2.407 159 V HA 0.549 4.668 4.120 -0.001 0.000 0.278 159 V C -0.063 176.152 176.094 0.202 0.000 1.037 159 V CA -0.274 62.093 62.300 0.112 0.000 0.900 159 V CB 1.448 33.334 31.823 0.105 0.000 0.983 159 V HN 0.793 nan 8.190 nan 0.000 0.459 160 T N 6.092 120.712 114.554 0.111 0.000 2.956 160 T HA 0.466 4.815 4.350 -0.001 0.000 0.312 160 T C -2.262 172.466 174.700 0.046 0.000 1.151 160 T CA -1.254 60.918 62.100 0.120 0.000 1.024 160 T CB 2.448 71.407 68.868 0.151 0.000 1.140 160 T HN 0.421 nan 8.240 nan 0.000 0.473 161 P HA 0.120 nan 4.420 nan 0.000 0.222 161 P C -0.025 177.270 177.300 -0.009 0.000 1.153 161 P CA 0.811 63.914 63.100 0.006 0.000 0.798 161 P CB 0.252 31.950 31.700 -0.003 0.000 0.796 162 D N -0.431 119.966 120.400 -0.005 0.000 2.420 162 D HA 0.135 4.774 4.640 -0.001 0.000 0.255 162 D C 1.065 177.359 176.300 -0.010 0.000 1.185 162 D CA -0.587 53.403 54.000 -0.016 0.000 0.904 162 D CB 1.385 42.177 40.800 -0.012 0.000 1.102 162 D HN -0.316 nan 8.370 nan 0.000 0.534 163 V N 5.051 124.950 119.914 -0.026 0.000 2.379 163 V HA -0.056 4.064 4.120 -0.001 0.000 0.245 163 V C -0.878 175.214 176.094 -0.005 0.000 1.044 163 V CA 1.183 63.469 62.300 -0.023 0.000 1.036 163 V CB -1.028 30.773 31.823 -0.037 0.000 0.664 163 V HN 0.469 nan 8.190 nan 0.000 0.453 164 P HA -0.184 nan 4.420 nan 0.000 0.215 164 P C 1.769 179.084 177.300 0.024 0.000 1.153 164 P CA 1.487 64.594 63.100 0.011 0.000 0.853 164 P CB -0.077 31.625 31.700 0.002 0.000 0.788 165 R N -0.357 120.156 120.500 0.021 0.000 2.083 165 R HA -0.101 4.239 4.340 -0.001 0.000 0.237 165 R C 2.341 178.687 176.300 0.077 0.000 1.137 165 R CA 2.095 58.216 56.100 0.034 0.000 0.951 165 R CB -1.231 29.077 30.300 0.014 0.000 0.851 165 R HN 0.160 nan 8.270 nan 0.000 0.434 166 G N 0.365 109.212 108.800 0.078 0.000 2.402 166 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.216 166 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.216 166 G C 1.472 176.441 174.900 0.114 0.000 1.162 166 G CA 0.539 45.725 45.100 0.142 0.000 0.777 166 G HN 0.310 nan 8.290 nan 0.000 0.539 167 R N 0.371 120.898 120.500 0.044 0.000 2.083 167 R HA -0.109 4.230 4.340 -0.001 0.000 0.237 167 R C 2.487 178.805 176.300 0.030 0.000 1.137 167 R CA 1.675 57.785 56.100 0.016 0.000 0.951 167 R CB -0.266 30.048 30.300 0.022 0.000 0.851 167 R HN 0.169 nan 8.270 nan 0.000 0.434 168 K N 0.135 120.571 120.400 0.060 0.000 2.063 168 K HA -0.220 4.099 4.320 -0.001 0.000 0.208 168 K C 2.071 178.729 176.600 0.097 0.000 1.048 168 K CA 1.743 58.071 56.287 0.067 0.000 0.928 168 K CB -0.609 31.931 32.500 0.067 0.000 0.713 168 K HN 0.301 nan 8.250 nan 0.000 0.442 169 Y N 1.486 121.796 120.300 0.017 0.000 2.145 169 Y HA -0.178 4.372 4.550 -0.001 0.000 0.286 169 Y C 1.974 177.907 175.900 0.055 0.000 1.145 169 Y CA 1.581 59.701 58.100 0.034 0.000 1.148 169 Y CB -0.591 37.882 38.460 0.023 0.000 0.981 169 Y HN -0.009 nan 8.280 nan 0.000 0.507 170 L N 0.169 121.129 121.223 -0.437 0.000 2.141 170 L HA -0.154 4.185 4.340 -0.001 0.000 0.209 170 L C 2.374 179.187 176.870 -0.096 0.000 1.094 170 L CA 1.545 56.112 54.840 -0.454 0.000 0.763 170 L CB -0.515 41.261 42.059 -0.473 0.000 0.908 170 L HN 0.302 nan 8.230 nan 0.000 0.437 171 E N -0.061 120.116 120.200 -0.040 0.000 2.106 171 E HA -0.195 4.155 4.350 -0.001 0.000 0.192 171 E C 1.566 178.167 176.600 0.002 0.000 0.984 171 E CA 0.987 57.394 56.400 0.012 0.000 0.806 171 E CB 0.056 29.769 29.700 0.020 0.000 0.750 171 E HN 0.432 nan 8.360 nan 0.000 0.458 172 D N 0.477 120.884 120.400 0.012 0.000 2.219 172 D HA -0.108 4.531 4.640 -0.001 0.000 0.205 172 D C 1.669 177.974 176.300 0.009 0.000 0.970 172 D CA 0.500 54.530 54.000 0.050 0.000 0.851 172 D CB 0.038 40.915 40.800 0.129 0.000 0.943 172 D HN 0.076 nan 8.370 nan 0.000 0.488 173 L N -0.476 120.705 121.223 -0.069 0.000 2.552 173 L HA 0.166 4.506 4.340 -0.001 0.000 0.227 173 L C 1.487 178.256 176.870 -0.168 0.000 1.146 173 L CA 1.180 55.901 54.840 -0.198 0.000 0.858 173 L CB -0.074 41.883 42.059 -0.169 0.000 0.969 173 L HN 0.211 nan 8.230 nan 0.000 0.451 174 G N -2.586 106.149 108.800 -0.108 0.000 2.184 174 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.206 174 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.206 174 G C 0.312 175.046 174.900 -0.276 0.000 0.995 174 G CA -0.166 44.813 45.100 -0.202 0.000 0.651 174 G HN 0.185 nan 8.290 nan 0.000 0.511 175 F N 1.254 121.068 119.950 -0.226 0.000 2.459 175 F HA 0.645 5.171 4.527 -0.001 0.000 0.346 175 F C 1.188 176.870 175.800 -0.195 0.000 1.128 175 F CA -0.020 57.839 58.000 -0.235 0.000 1.268 175 F CB 0.697 39.580 39.000 -0.195 0.000 1.161 175 F HN -0.024 nan 8.300 nan 0.000 0.583 176 R N 1.210 121.661 120.500 -0.083 0.000 2.494 176 R HA 0.540 4.880 4.340 -0.001 0.000 0.305 176 R C -1.376 174.998 176.300 0.125 0.000 0.959 176 R CA -0.819 55.272 56.100 -0.016 0.000 0.864 176 R CB 1.278 31.536 30.300 -0.069 0.000 1.159 176 R HN 0.342 nan 8.270 nan 0.000 0.446 177 V N 2.652 122.642 119.914 0.128 0.000 2.555 177 V HA 0.083 4.202 4.120 -0.001 0.000 0.286 177 V C 1.106 177.312 176.094 0.188 0.000 1.044 177 V CA 0.535 62.933 62.300 0.163 0.000 1.026 177 V CB 1.106 33.008 31.823 0.133 0.000 0.981 177 V HN 1.093 nan 8.190 nan 0.000 0.480 178 T N 1.050 115.733 114.554 0.215 0.000 3.056 178 T HA 0.311 4.660 4.350 -0.001 0.000 0.241 178 T C 0.355 175.153 174.700 0.163 0.000 1.006 178 T CA -0.086 62.120 62.100 0.177 0.000 1.115 178 T CB 0.440 69.384 68.868 0.126 0.000 0.939 178 T HN 0.636 nan 8.240 nan 0.000 0.462 179 E N 1.332 121.642 120.200 0.184 0.000 2.413 179 E HA 0.541 4.891 4.350 -0.001 0.000 0.277 179 E C -1.844 174.973 176.600 0.362 0.000 0.958 179 E CA -0.876 55.629 56.400 0.174 0.000 0.779 179 E CB 2.255 31.912 29.700 -0.072 0.000 1.278 179 E HN 0.494 nan 8.360 nan 0.000 0.456 180 D N 0.189 120.811 120.400 0.370 0.000 2.615 180 D HA 0.448 5.087 4.640 -0.001 0.000 0.267 180 D C -0.942 175.627 176.300 0.449 0.000 1.236 180 D CA -0.607 53.675 54.000 0.471 0.000 0.839 180 D CB 0.799 41.788 40.800 0.314 0.000 1.380 180 D HN 0.333 nan 8.370 nan 0.000 0.433 181 I N 0.344 121.184 120.570 0.449 0.000 2.436 181 I HA 0.350 4.519 4.170 -0.001 0.000 0.289 181 I C -0.248 176.100 176.117 0.386 0.000 1.010 181 I CA -0.487 61.049 61.300 0.393 0.000 1.098 181 I CB 1.605 39.818 38.000 0.355 0.000 1.266 181 I HN 0.193 nan 8.210 nan 0.000 0.434 182 Q N 3.921 123.935 119.800 0.356 0.000 2.544 182 Q HA 0.421 4.760 4.340 -0.001 0.000 0.291 182 Q C -1.544 174.677 176.000 0.369 0.000 1.068 182 Q CA -0.997 55.017 55.803 0.352 0.000 0.785 182 Q CB 2.877 31.752 28.738 0.228 0.000 1.481 182 Q HN 0.670 nan 8.270 nan 0.000 0.430 183 D N -1.152 119.477 120.400 0.382 0.000 2.650 183 D HA 0.103 4.742 4.640 -0.001 0.000 0.255 183 D C -0.027 176.418 176.300 0.242 0.000 1.135 183 D CA -0.488 53.712 54.000 0.335 0.000 1.099 183 D CB 0.308 41.357 40.800 0.415 0.000 1.273 183 D HN 0.539 nan 8.370 nan 0.000 0.628 184 D N -1.757 118.780 120.400 0.229 0.000 2.328 184 D HA -0.019 4.620 4.640 -0.001 0.000 0.226 184 D C 0.273 176.645 176.300 0.122 0.000 1.066 184 D CA 0.263 54.357 54.000 0.156 0.000 0.861 184 D CB -0.147 40.735 40.800 0.137 0.000 0.912 184 D HN 0.568 nan 8.370 nan 0.000 0.521 185 E N -0.766 119.514 120.200 0.135 0.000 2.603 185 E HA 0.343 4.692 4.350 -0.001 0.000 0.211 185 E C 0.753 177.397 176.600 0.073 0.000 0.995 185 E CA 0.078 56.537 56.400 0.098 0.000 0.990 185 E CB 0.768 30.534 29.700 0.110 0.000 1.036 185 E HN 0.308 nan 8.360 nan 0.000 0.475 186 G N 1.261 110.107 108.800 0.076 0.000 2.159 186 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.227 186 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.227 186 G C 0.368 175.273 174.900 0.009 0.000 0.986 186 G CA 0.222 45.349 45.100 0.044 0.000 0.651 186 G HN 0.209 nan 8.290 nan 0.000 0.523 187 T N 1.521 116.071 114.554 -0.008 0.000 2.837 187 T HA 0.602 4.951 4.350 -0.001 0.000 0.285 187 T C 0.114 174.700 174.700 -0.189 0.000 0.984 187 T CA 0.286 62.284 62.100 -0.170 0.000 1.049 187 T CB 1.734 70.402 68.868 -0.334 0.000 0.947 187 T HN 0.165 nan 8.240 nan 0.000 0.472 188 T N 3.041 117.458 114.554 -0.227 0.000 2.779 188 T HA 0.348 4.697 4.350 -0.001 0.000 0.280 188 T C -0.014 174.549 174.700 -0.230 0.000 0.987 188 T CA -0.439 61.603 62.100 -0.098 0.000 0.966 188 T CB 0.735 69.597 68.868 -0.011 0.000 0.933 188 T HN 0.567 nan 8.240 nan 0.000 0.442 189 Y N 1.408 121.741 120.300 0.056 0.000 2.507 189 Y HA 0.597 5.146 4.550 -0.001 0.000 0.263 189 Y C 1.183 177.092 175.900 0.016 0.000 1.093 189 Y CA -0.175 57.948 58.100 0.038 0.000 1.285 189 Y CB 0.670 39.157 38.460 0.046 0.000 1.115 189 Y HN 0.764 nan 8.280 nan 0.000 0.533 190 A N -0.291 122.623 122.820 0.155 0.000 2.599 190 A HA 0.826 5.145 4.320 -0.001 0.000 0.294 190 A C -1.665 175.917 177.584 -0.003 0.000 1.055 190 A CA -0.173 51.837 52.037 -0.044 0.000 0.683 190 A CB 0.400 19.322 19.000 -0.130 0.000 1.278 190 A HN 0.182 nan 8.150 nan 0.000 0.412 191 A N 0.818 123.491 122.820 -0.245 0.000 2.549 191 A HA 0.795 5.114 4.320 -0.001 0.000 0.297 191 A C -1.626 175.837 177.584 -0.201 0.000 1.061 191 A CA -0.361 51.683 52.037 0.012 0.000 0.690 191 A CB 1.079 20.102 19.000 0.038 0.000 1.287 191 A HN 1.026 nan 8.150 nan 0.000 0.402 192 W N 2.550 123.811 121.300 -0.065 0.000 2.702 192 W HA 0.626 5.286 4.660 -0.000 0.000 0.331 192 W C -0.542 175.975 176.519 -0.003 0.000 1.049 192 W CA -0.532 56.737 57.345 -0.128 0.000 1.230 192 W CB 2.130 31.399 29.460 -0.318 0.000 1.408 192 W HN 0.817 nan 8.180 nan 0.000 0.492 193 M N 2.112 121.859 119.600 0.246 0.000 2.520 193 M HA 0.497 4.976 4.480 -0.001 0.000 0.283 193 M C -1.591 174.956 176.300 0.411 0.000 1.237 193 M CA -0.757 54.708 55.300 0.275 0.000 0.885 193 M CB 2.395 35.093 32.600 0.163 0.000 1.727 193 M HN 0.584 nan 8.290 nan 0.000 0.468 194 H N -0.313 118.916 119.070 0.265 0.000 2.928 194 H HA 0.742 5.297 4.556 -0.001 0.000 0.371 194 H C -0.592 174.727 175.328 -0.015 0.000 1.186 194 H CA -0.824 55.334 56.048 0.182 0.000 1.134 194 H CB 1.919 31.721 29.762 0.068 0.000 1.824 194 H HN 0.657 nan 8.280 nan 0.000 0.554 195 R N 0.854 121.212 120.500 -0.237 0.000 2.225 195 R HA 0.043 4.382 4.340 -0.001 0.000 0.194 195 R C 1.248 177.552 176.300 0.006 0.000 0.949 195 R CA 1.001 56.875 56.100 -0.377 0.000 1.088 195 R CB -0.017 29.978 30.300 -0.509 0.000 1.106 195 R HN 0.812 nan 8.270 nan 0.000 0.566 196 K N -0.234 120.250 120.400 0.140 0.000 2.444 196 K HA 0.139 4.458 4.320 -0.001 0.000 0.193 196 K C 0.687 177.355 176.600 0.114 0.000 1.024 196 K CA 0.948 57.298 56.287 0.105 0.000 1.077 196 K CB 0.433 32.966 32.500 0.055 0.000 0.833 196 K HN 0.130 nan 8.250 nan 0.000 0.517 197 G N 1.272 110.148 108.800 0.126 0.000 2.141 197 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.231 197 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.231 197 G C 0.201 174.930 174.900 -0.284 0.000 0.984 197 G CA 0.382 45.346 45.100 -0.227 0.000 0.660 197 G HN 0.632 nan 8.290 nan 0.000 0.525 198 T N -3.363 111.076 114.554 -0.191 0.000 2.893 198 T HA 0.659 5.009 4.350 -0.001 0.000 0.279 198 T C 1.510 176.057 174.700 -0.256 0.000 0.991 198 T CA 0.249 62.255 62.100 -0.158 0.000 0.950 198 T CB 1.678 70.549 68.868 0.004 0.000 1.223 198 T HN 0.511 nan 8.240 nan 0.000 0.585 199 V N 1.380 121.173 119.914 -0.202 0.000 2.407 199 V HA 0.039 4.158 4.120 -0.001 0.000 0.248 199 V C 0.991 177.190 176.094 0.174 0.000 1.055 199 V CA 1.980 64.171 62.300 -0.181 0.000 1.049 199 V CB -1.500 30.178 31.823 -0.242 0.000 0.662 199 V HN 1.102 nan 8.190 nan 0.000 0.455 200 H N -3.319 115.747 119.070 -0.005 0.000 3.037 200 H HA 0.371 4.927 4.556 -0.001 0.000 0.336 200 H C -0.526 174.839 175.328 0.061 0.000 1.323 200 H CA -1.097 55.000 56.048 0.082 0.000 1.159 200 H CB 0.821 30.631 29.762 0.080 0.000 1.882 200 H HN -0.064 nan 8.280 nan 0.000 0.535 201 D N 0.042 120.551 120.400 0.182 0.000 2.431 201 D HA 0.056 4.695 4.640 -0.001 0.000 0.227 201 D C 0.137 176.477 176.300 0.067 0.000 1.030 201 D CA 0.872 54.924 54.000 0.087 0.000 0.897 201 D CB 1.420 42.406 40.800 0.311 0.000 1.058 201 D HN 0.473 nan 8.370 nan 0.000 0.500 202 T N -0.588 114.057 114.554 0.151 0.000 2.841 202 T HA 0.654 5.003 4.350 -0.001 0.000 0.296 202 T C -1.881 172.834 174.700 0.025 0.000 1.166 202 T CA -0.548 61.593 62.100 0.069 0.000 1.007 202 T CB 2.093 70.998 68.868 0.062 0.000 1.253 202 T HN -0.007 nan 8.240 nan 0.000 0.511 203 A N 1.863 124.620 122.820 -0.105 0.000 2.539 203 A HA 0.829 5.148 4.320 -0.001 0.000 0.296 203 A C -1.800 175.565 177.584 -0.366 0.000 1.073 203 A CA -0.656 51.174 52.037 -0.345 0.000 0.700 203 A CB 1.285 19.892 19.000 -0.654 0.000 1.296 203 A HN 0.756 nan 8.150 nan 0.000 0.405 204 L N 1.461 122.439 121.223 -0.408 0.000 2.313 204 L HA 0.566 4.906 4.340 -0.001 0.000 0.283 204 L C -0.432 176.239 176.870 -0.333 0.000 1.013 204 L CA -0.401 54.260 54.840 -0.300 0.000 0.816 204 L CB 2.104 44.046 42.059 -0.194 0.000 1.236 204 L HN 0.722 nan 8.230 nan 0.000 0.419 205 T N 1.472 115.879 114.554 -0.245 0.000 2.779 205 T HA 0.376 4.726 4.350 -0.001 0.000 0.280 205 T C 0.421 175.086 174.700 -0.059 0.000 0.987 205 T CA -0.558 61.431 62.100 -0.186 0.000 0.966 205 T CB 1.653 70.367 68.868 -0.257 0.000 0.933 205 T HN 0.720 nan 8.240 nan 0.000 0.442 206 G N 1.618 110.416 108.800 -0.003 0.000 2.334 206 G HA2 0.528 4.488 3.960 -0.001 0.000 0.261 206 G HA3 0.528 4.488 3.960 -0.001 0.000 0.261 206 G C 0.248 175.180 174.900 0.053 0.000 1.257 206 G CA -0.025 45.089 45.100 0.023 0.000 0.935 206 G HN 1.015 nan 8.290 nan 0.000 0.480 207 G N 1.864 110.689 108.800 0.041 0.000 2.342 207 G HA2 0.335 4.294 3.960 -0.001 0.000 0.297 207 G HA3 0.335 4.294 3.960 -0.001 0.000 0.297 207 G C -0.969 173.951 174.900 0.033 0.000 1.313 207 G CA -1.122 44.007 45.100 0.049 0.000 0.830 207 G HN 0.575 nan 8.290 nan 0.000 0.506 208 N N 0.327 119.043 118.700 0.026 0.000 2.454 208 N HA 0.516 5.255 4.740 -0.001 0.000 0.260 208 N C 0.452 175.965 175.510 0.005 0.000 1.218 208 N CA 1.041 54.096 53.050 0.008 0.000 0.904 208 N CB 1.400 39.887 38.487 0.001 0.000 1.065 208 N HN 1.092 nan 8.380 nan 0.000 0.462 209 G N 1.138 109.931 108.800 -0.012 0.000 2.663 209 G HA2 0.471 4.430 3.960 -0.001 0.000 0.299 209 G HA3 0.471 4.430 3.960 -0.001 0.000 0.299 209 G C -3.191 171.641 174.900 -0.113 0.000 1.372 209 G CA -0.880 44.200 45.100 -0.035 0.000 0.781 209 G HN 0.286 nan 8.290 nan 0.000 0.491 210 P HA 0.380 nan 4.420 nan 0.000 0.276 210 P C -0.799 176.319 177.300 -0.304 0.000 1.235 210 P CA 0.022 62.828 63.100 -0.490 0.000 0.772 210 P CB 1.237 32.207 31.700 -1.217 0.000 0.871 211 R N 1.685 122.164 120.500 -0.035 0.000 2.740 211 R HA 0.517 4.857 4.340 -0.001 0.000 0.273 211 R C -0.903 175.531 176.300 0.225 0.000 0.998 211 R CA -1.252 54.869 56.100 0.035 0.000 0.900 211 R CB 1.769 32.074 30.300 0.007 0.000 1.223 211 R HN 0.334 nan 8.270 nan 0.000 0.466 212 L N 2.990 124.301 121.223 0.147 0.000 2.265 212 L HA 0.212 4.551 4.340 -0.001 0.000 0.288 212 L C 1.150 178.043 176.870 0.038 0.000 1.058 212 L CA 0.239 55.149 54.840 0.117 0.000 0.809 212 L CB 0.551 42.639 42.059 0.049 0.000 1.179 212 L HN 0.641 nan 8.230 nan 0.000 0.429 213 H N 5.069 124.092 119.070 -0.079 0.000 2.307 213 H HA 0.046 4.602 4.556 -0.001 0.000 0.303 213 H C -0.348 174.994 175.328 0.023 0.000 1.073 213 H CA 1.692 57.669 56.048 -0.119 0.000 1.338 213 H CB 0.418 30.038 29.762 -0.237 0.000 1.389 213 H HN 0.798 nan 8.280 nan 0.000 0.503 214 H N -2.719 116.449 119.070 0.164 0.000 2.967 214 H HA 0.350 4.905 4.556 -0.001 0.000 0.318 214 H C -1.592 173.830 175.328 0.157 0.000 1.375 214 H CA -0.671 55.483 56.048 0.176 0.000 1.132 214 H CB 1.014 30.972 29.762 0.326 0.000 1.848 214 H HN 0.072 nan 8.280 nan 0.000 0.524 215 V N 0.432 120.512 119.914 0.276 0.000 2.628 215 V HA 0.796 4.915 4.120 -0.001 0.000 0.306 215 V C -0.595 175.540 176.094 0.069 0.000 1.045 215 V CA -0.066 62.311 62.300 0.128 0.000 0.905 215 V CB 1.116 33.010 31.823 0.118 0.000 0.997 215 V HN 1.137 nan 8.190 nan 0.000 0.436 216 A N 5.769 128.391 122.820 -0.330 0.000 2.342 216 A HA 0.886 5.205 4.320 -0.001 0.000 0.323 216 A C -1.279 176.003 177.584 -0.502 0.000 1.125 216 A CA -0.442 51.346 52.037 -0.414 0.000 0.785 216 A CB 0.945 19.268 19.000 -1.128 0.000 1.221 216 A HN 0.736 nan 8.150 nan 0.000 0.463 217 F N 1.171 121.070 119.950 -0.085 0.000 2.522 217 F HA 0.583 5.109 4.527 -0.001 0.000 0.324 217 F C 1.020 176.848 175.800 0.045 0.000 1.077 217 F CA -0.104 57.880 58.000 -0.025 0.000 0.944 217 F CB 2.458 41.467 39.000 0.015 0.000 1.175 217 F HN 0.636 nan 8.300 nan 0.000 0.468 218 S N 0.080 115.932 115.700 0.253 0.000 2.651 218 S HA 0.823 5.292 4.470 -0.001 0.000 0.291 218 S C -0.342 174.334 174.600 0.127 0.000 1.141 218 S CA -0.500 57.833 58.200 0.221 0.000 1.027 218 S CB 1.636 64.962 63.200 0.210 0.000 1.043 218 S HN 0.734 nan 8.310 nan 0.000 0.530 219 T N -1.578 113.024 114.554 0.080 0.000 2.940 219 T HA 0.492 4.842 4.350 -0.001 0.000 0.288 219 T C 0.495 175.196 174.700 0.003 0.000 1.045 219 T CA -0.668 61.420 62.100 -0.019 0.000 1.018 219 T CB 0.785 69.641 68.868 -0.022 0.000 1.151 219 T HN 0.717 nan 8.240 nan 0.000 0.529 220 H N -0.050 119.072 119.070 0.087 0.000 2.326 220 H HA 0.210 4.765 4.556 -0.001 0.000 0.301 220 H C 0.790 176.119 175.328 0.002 0.000 1.081 220 H CA 1.100 57.200 56.048 0.087 0.000 1.334 220 H CB 0.340 30.190 29.762 0.147 0.000 1.385 220 H HN 0.573 nan 8.280 nan 0.000 0.504 221 E N -0.748 119.459 120.200 0.011 0.000 2.433 221 E HA 0.181 4.531 4.350 -0.001 0.000 0.273 221 E C 0.113 176.559 176.600 -0.258 0.000 0.950 221 E CA -0.633 55.678 56.400 -0.148 0.000 0.796 221 E CB 2.031 31.580 29.700 -0.252 0.000 1.330 221 E HN 0.088 nan 8.360 nan 0.000 0.455 222 K N 0.233 120.465 120.400 -0.280 0.000 2.148 222 K HA -0.156 4.163 4.320 -0.001 0.000 0.204 222 K C 1.908 178.360 176.600 -0.248 0.000 1.050 222 K CA 1.609 57.640 56.287 -0.426 0.000 0.942 222 K CB -0.286 31.689 32.500 -0.876 0.000 0.724 222 K HN 0.501 nan 8.250 nan 0.000 0.446 223 H N 0.288 119.299 119.070 -0.098 0.000 2.456 223 H HA -0.016 4.539 4.556 -0.001 0.000 0.296 223 H C 1.211 176.547 175.328 0.013 0.000 1.079 223 H CA 1.734 57.764 56.048 -0.030 0.000 1.322 223 H CB -0.558 29.193 29.762 -0.019 0.000 1.388 223 H HN 0.226 nan 8.280 nan 0.000 0.538 224 N N 0.446 118.952 118.700 -0.323 0.000 2.166 224 N HA -0.053 4.686 4.740 -0.001 0.000 0.186 224 N C 1.548 177.041 175.510 -0.027 0.000 1.019 224 N CA 1.624 54.600 53.050 -0.123 0.000 0.856 224 N CB -0.053 38.328 38.487 -0.176 0.000 0.993 224 N HN 0.355 nan 8.380 nan 0.000 0.426 225 I N 0.611 121.195 120.570 0.024 0.000 2.252 225 I HA -0.187 3.983 4.170 -0.001 0.000 0.245 225 I C 1.819 178.001 176.117 0.107 0.000 1.102 225 I CA 0.885 62.242 61.300 0.096 0.000 1.385 225 I CB -0.177 37.961 38.000 0.230 0.000 1.064 225 I HN 0.133 nan 8.210 nan 0.000 0.414 226 I N 0.501 121.160 120.570 0.147 0.000 2.208 226 I HA -0.340 3.830 4.170 -0.001 0.000 0.245 226 I C 2.675 178.834 176.117 0.069 0.000 1.097 226 I CA 1.405 62.780 61.300 0.124 0.000 1.363 226 I CB -0.378 37.699 38.000 0.129 0.000 1.051 226 I HN 0.303 nan 8.210 nan 0.000 0.413 227 Q N 1.635 121.472 119.800 0.061 0.000 2.135 227 Q HA -0.189 4.151 4.340 -0.001 0.000 0.204 227 Q C 1.954 177.951 176.000 -0.005 0.000 0.981 227 Q CA 1.839 57.660 55.803 0.030 0.000 0.856 227 Q CB -0.432 28.327 28.738 0.035 0.000 0.902 227 Q HN 0.550 nan 8.270 nan 0.000 0.425 228 I N -0.423 120.138 120.570 -0.016 0.000 2.208 228 I HA -0.365 3.804 4.170 -0.001 0.000 0.245 228 I C 2.236 178.340 176.117 -0.022 0.000 1.097 228 I CA 1.007 62.281 61.300 -0.044 0.000 1.363 228 I CB -0.439 37.529 38.000 -0.054 0.000 1.051 228 I HN 0.322 nan 8.210 nan 0.000 0.413 229 C N 0.558 119.860 119.300 0.003 0.000 2.432 229 C HA -0.165 4.295 4.460 -0.001 0.000 0.277 229 C C 2.483 177.479 174.990 0.009 0.000 1.249 229 C CA 0.661 59.686 59.018 0.012 0.000 1.725 229 C CB -1.028 26.726 27.740 0.023 0.000 2.028 229 C HN 0.521 nan 8.230 nan 0.000 0.477 230 D N 0.636 121.043 120.400 0.011 0.000 2.117 230 D HA -0.146 4.493 4.640 -0.001 0.000 0.197 230 D C 2.144 178.441 176.300 -0.004 0.000 0.987 230 D CA 1.222 55.226 54.000 0.007 0.000 0.829 230 D CB -0.485 40.321 40.800 0.011 0.000 0.961 230 D HN 0.545 nan 8.370 nan 0.000 0.460 231 K N 0.119 120.510 120.400 -0.015 0.000 2.057 231 K HA -0.078 4.241 4.320 -0.001 0.000 0.207 231 K C 2.201 178.786 176.600 -0.025 0.000 1.049 231 K CA 0.834 57.104 56.287 -0.028 0.000 0.931 231 K CB -0.031 32.438 32.500 -0.051 0.000 0.714 231 K HN 0.057 nan 8.250 nan 0.000 0.440 232 M N -0.159 119.429 119.600 -0.019 0.000 2.159 232 M HA -0.087 4.393 4.480 -0.001 0.000 0.263 232 M C 2.236 178.539 176.300 0.005 0.000 1.063 232 M CA 1.704 57.002 55.300 -0.003 0.000 1.110 232 M CB -0.406 32.201 32.600 0.012 0.000 1.374 232 M HN 0.381 nan 8.290 nan 0.000 0.411 233 G N 0.108 108.911 108.800 0.005 0.000 2.421 233 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.216 233 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.216 233 G C 1.632 176.533 174.900 0.002 0.000 1.171 233 G CA 1.017 46.120 45.100 0.006 0.000 0.775 233 G HN 0.540 nan 8.290 nan 0.000 0.543 234 A N 0.469 123.287 122.820 -0.002 0.000 1.933 234 A HA 0.109 4.428 4.320 -0.001 0.000 0.218 234 A C 2.288 179.869 177.584 -0.005 0.000 1.175 234 A CA 1.149 53.183 52.037 -0.005 0.000 0.628 234 A CB -0.346 18.649 19.000 -0.009 0.000 0.814 234 A HN 0.363 nan 8.150 nan 0.000 0.444 235 L N -1.486 119.734 121.223 -0.006 0.000 2.599 235 L HA 0.058 4.397 4.340 -0.001 0.000 0.230 235 L C 0.440 177.312 176.870 0.003 0.000 1.141 235 L CA -0.198 54.639 54.840 -0.004 0.000 0.877 235 L CB -0.131 41.923 42.059 -0.008 0.000 1.009 235 L HN 0.285 nan 8.230 nan 0.000 0.447 236 R N 1.147 121.650 120.500 0.005 0.000 3.333 236 R HA -0.177 4.162 4.340 -0.001 0.000 0.256 236 R C 0.348 176.655 176.300 0.012 0.000 1.010 236 R CA 0.973 57.077 56.100 0.008 0.000 0.680 236 R CB -2.167 28.136 30.300 0.005 0.000 1.102 236 R HN 0.605 nan 8.270 nan 0.000 0.440 237 I N -2.840 117.741 120.570 0.018 0.000 3.569 237 I HA 0.153 4.322 4.170 -0.001 0.000 0.334 237 I C 1.381 177.519 176.117 0.035 0.000 1.570 237 I CA 0.050 61.367 61.300 0.028 0.000 1.082 237 I CB 0.882 38.908 38.000 0.044 0.000 1.323 237 I HN 0.032 nan 8.210 nan 0.000 0.489 238 S N 0.686 116.402 115.700 0.026 0.000 2.442 238 S HA -0.220 4.249 4.470 -0.001 0.000 0.236 238 S C 1.548 176.167 174.600 0.033 0.000 1.007 238 S CA 1.323 59.540 58.200 0.029 0.000 0.965 238 S CB -0.598 62.615 63.200 0.022 0.000 0.773 238 S HN 0.736 nan 8.310 nan 0.000 0.504 239 D N 1.505 121.921 120.400 0.026 0.000 2.351 239 D HA -0.147 4.492 4.640 -0.001 0.000 0.216 239 D C 1.495 177.812 176.300 0.028 0.000 0.968 239 D CA 0.526 54.540 54.000 0.023 0.000 0.899 239 D CB -0.340 40.468 40.800 0.013 0.000 0.907 239 D HN 0.304 nan 8.370 nan 0.000 0.514 240 R N 0.217 120.740 120.500 0.039 0.000 2.317 240 R HA 0.292 4.631 4.340 -0.001 0.000 0.208 240 R C 0.536 176.887 176.300 0.084 0.000 0.914 240 R CA -0.295 55.833 56.100 0.047 0.000 1.060 240 R CB -0.032 30.299 30.300 0.053 0.000 1.015 240 R HN 0.325 nan 8.270 nan 0.000 0.498 241 I N 1.490 122.108 120.570 0.080 0.000 2.363 241 I HA 0.019 4.188 4.170 -0.001 0.000 0.292 241 I C 1.660 177.837 176.117 0.100 0.000 1.075 241 I CA 0.098 61.455 61.300 0.095 0.000 1.333 241 I CB 1.065 39.106 38.000 0.068 0.000 1.415 241 I HN 0.096 nan 8.210 nan 0.000 0.502 242 E N 6.617 126.904 120.200 0.146 0.000 2.075 242 E HA 0.053 4.403 4.350 -0.001 0.000 0.190 242 E C 0.685 177.378 176.600 0.155 0.000 0.969 242 E CA 0.395 56.886 56.400 0.152 0.000 0.815 242 E CB 0.627 30.448 29.700 0.201 0.000 0.776 242 E HN 0.581 nan 8.360 nan 0.000 0.457 243 R N -1.218 119.410 120.500 0.213 0.000 2.561 243 R HA 0.421 4.760 4.340 -0.001 0.000 0.266 243 R C -0.785 175.642 176.300 0.213 0.000 1.091 243 R CA 0.309 56.520 56.100 0.186 0.000 0.927 243 R CB 1.491 31.868 30.300 0.128 0.000 1.240 243 R HN 0.278 nan 8.270 nan 0.000 0.449 244 G N 3.084 111.911 108.800 0.044 0.000 2.526 244 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.250 244 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.250 244 G C -2.688 172.117 174.900 -0.157 0.000 1.289 244 G CA -0.515 44.455 45.100 -0.218 0.000 0.947 244 G HN 0.599 nan 8.290 nan 0.000 0.517 245 P HA 0.559 nan 4.420 nan 0.000 0.272 245 P C 0.407 177.215 177.300 -0.820 0.000 1.230 245 P CA 0.913 63.654 63.100 -0.598 0.000 0.788 245 P CB 1.300 32.780 31.700 -0.366 0.000 0.949 246 G N 0.261 108.042 108.800 -1.699 0.000 2.645 246 G HA2 0.525 4.485 3.960 -0.001 0.000 0.292 246 G HA3 0.525 4.485 3.960 -0.001 0.000 0.292 246 G C -1.616 172.177 174.900 -1.844 0.000 1.415 246 G CA -0.843 43.210 45.100 -1.745 0.000 0.785 246 G HN 0.606 nan 8.290 nan 0.000 0.483 247 R N 0.208 119.712 120.500 -1.660 0.000 2.294 247 R HA 0.476 4.816 4.340 -0.001 0.000 0.319 247 R C -0.373 175.732 176.300 -0.325 0.000 0.984 247 R CA -0.589 55.058 56.100 -0.756 0.000 0.861 247 R CB 0.114 30.040 30.300 -0.624 0.000 1.104 247 R HN 0.548 nan 8.270 nan 0.000 0.451 248 H N 2.379 121.420 119.070 -0.048 0.000 2.707 248 H HA 0.117 4.672 4.556 -0.001 0.000 0.359 248 H C 1.005 176.176 175.328 -0.262 0.000 1.113 248 H CA 0.918 56.849 56.048 -0.196 0.000 1.422 248 H CB 1.613 31.228 29.762 -0.245 0.000 1.443 248 H HN 0.912 nan 8.280 nan 0.000 0.591 249 G N 2.528 111.208 108.800 -0.199 0.000 2.496 249 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.214 249 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.214 249 G C 0.281 174.826 174.900 -0.592 0.000 1.234 249 G CA 0.037 44.881 45.100 -0.426 0.000 0.807 249 G HN 0.447 nan 8.290 nan 0.000 0.543 250 V N 1.944 121.252 119.914 -1.011 0.000 2.540 250 V HA 0.290 4.409 4.120 -0.001 0.000 0.297 250 V C 1.367 177.089 176.094 -0.620 0.000 1.024 250 V CA 1.464 63.219 62.300 -0.909 0.000 1.105 250 V CB 0.500 31.448 31.823 -1.460 0.000 0.938 250 V HN 1.311 nan 8.190 nan 0.000 0.482 251 S N 3.444 118.942 115.700 -0.337 0.000 1.762 251 S HA -0.291 4.178 4.470 -0.001 0.000 0.244 251 S C 1.004 175.641 174.600 0.061 0.000 0.965 251 S CA 1.199 59.316 58.200 -0.138 0.000 1.348 251 S CB -1.768 61.346 63.200 -0.143 0.000 1.653 251 S HN 1.807 nan 8.310 nan 0.000 0.536 252 N N 1.163 119.852 118.700 -0.017 0.000 2.778 252 N HA -0.173 4.566 4.740 -0.001 0.000 0.249 252 N C -0.021 175.470 175.510 -0.032 0.000 1.069 252 N CA 2.059 55.075 53.050 -0.057 0.000 0.831 252 N CB -1.629 36.852 38.487 -0.010 0.000 1.142 252 N HN 1.879 nan 8.380 nan 0.000 0.573 253 A N -0.255 122.541 122.820 -0.039 0.000 2.316 253 A HA 0.532 4.852 4.320 -0.001 0.000 0.284 253 A C 0.014 177.577 177.584 -0.036 0.000 1.115 253 A CA -0.430 51.504 52.037 -0.172 0.000 0.812 253 A CB 0.202 18.740 19.000 -0.770 0.000 1.064 253 A HN 0.301 nan 8.150 nan 0.000 0.489 254 F N 2.235 122.078 119.950 -0.177 0.000 2.443 254 F HA 0.511 5.038 4.527 -0.000 0.000 0.353 254 F C -0.095 175.626 175.800 -0.132 0.000 1.101 254 F CA 0.430 58.330 58.000 -0.167 0.000 1.226 254 F CB 0.503 39.439 39.000 -0.107 0.000 1.140 254 F HN 0.607 nan 8.300 nan 0.000 0.557 255 Y N 4.493 124.367 120.300 -0.710 0.000 2.625 255 Y HA 0.780 5.329 4.550 -0.001 0.000 0.338 255 Y C -2.353 173.224 175.900 -0.540 0.000 1.123 255 Y CA -1.935 55.855 58.100 -0.517 0.000 1.046 255 Y CB 1.248 39.334 38.460 -0.624 0.000 1.299 255 Y HN 0.672 nan 8.280 nan 0.000 0.464 256 L N 2.056 123.130 121.223 -0.247 0.000 2.549 256 L HA 0.592 4.932 4.340 -0.001 0.000 0.259 256 L C -2.456 174.309 176.870 -0.176 0.000 0.934 256 L CA -0.862 53.863 54.840 -0.191 0.000 0.865 256 L CB 1.977 43.965 42.059 -0.119 0.000 1.352 256 L HN 0.708 nan 8.230 nan 0.000 0.410 257 Y N 5.510 125.931 120.300 0.202 0.000 2.341 257 Y HA 0.751 5.300 4.550 -0.001 0.000 0.338 257 Y C 0.242 176.243 175.900 0.168 0.000 0.965 257 Y CA -0.626 57.605 58.100 0.217 0.000 1.108 257 Y CB 1.576 40.227 38.460 0.318 0.000 1.180 257 Y HN 0.586 nan 8.280 nan 0.000 0.458 258 I N 0.764 121.516 120.570 0.303 0.000 3.002 258 I HA 0.695 4.864 4.170 -0.001 0.000 0.310 258 I C -1.586 174.654 176.117 0.205 0.000 1.087 258 I CA -1.359 60.086 61.300 0.242 0.000 1.017 258 I CB 2.604 40.757 38.000 0.255 0.000 1.226 258 I HN 0.403 nan 8.210 nan 0.000 0.443 259 L N 3.523 124.802 121.223 0.093 0.000 2.325 259 L HA 0.378 4.717 4.340 -0.001 0.000 0.281 259 L C -0.360 176.267 176.870 -0.406 0.000 1.004 259 L CA -0.765 54.034 54.840 -0.068 0.000 0.823 259 L CB 1.431 43.453 42.059 -0.062 0.000 1.236 259 L HN 0.717 nan 8.230 nan 0.000 0.415 260 D N 4.480 124.514 120.400 -0.610 0.000 2.369 260 D HA 0.084 4.723 4.640 -0.001 0.000 0.241 260 D C -1.970 173.928 176.300 -0.670 0.000 1.271 260 D CA -1.625 51.626 54.000 -1.248 0.000 0.942 260 D CB 0.592 40.956 40.800 -0.725 0.000 1.129 260 D HN 0.149 nan 8.370 nan 0.000 0.476 261 P HA -0.055 nan 4.420 nan 0.000 0.219 261 P C 0.271 177.447 177.300 -0.207 0.000 1.146 261 P CA 1.100 64.032 63.100 -0.280 0.000 0.808 261 P CB 0.147 31.750 31.700 -0.161 0.000 0.779 262 D N -1.306 118.962 120.400 -0.221 0.000 2.342 262 D HA 0.053 4.693 4.640 -0.001 0.000 0.221 262 D C 0.202 176.282 176.300 -0.367 0.000 1.101 262 D CA 0.055 53.887 54.000 -0.280 0.000 0.837 262 D CB -0.275 40.327 40.800 -0.330 0.000 0.938 262 D HN 0.010 nan 8.370 nan 0.000 0.508 263 N N 0.974 119.505 118.700 -0.282 0.000 2.800 263 N HA -0.167 4.573 4.740 -0.001 0.000 0.250 263 N C -0.346 175.059 175.510 -0.174 0.000 1.078 263 N CA 0.565 53.486 53.050 -0.215 0.000 0.804 263 N CB -1.654 36.727 38.487 -0.176 0.000 1.135 263 N HN 0.480 nan 8.380 nan 0.000 0.565 264 H N 0.950 119.981 119.070 -0.065 0.000 2.964 264 H HA 0.108 4.663 4.556 -0.001 0.000 0.328 264 H C 1.177 176.517 175.328 0.021 0.000 1.030 264 H CA 0.257 56.301 56.048 -0.007 0.000 1.445 264 H CB 0.721 30.521 29.762 0.064 0.000 1.449 264 H HN 0.150 nan 8.280 nan 0.000 0.581 265 R N 3.770 124.376 120.500 0.176 0.000 2.254 265 R HA 0.233 4.572 4.340 -0.001 0.000 0.318 265 R C -0.726 175.761 176.300 0.313 0.000 1.031 265 R CA -0.606 55.605 56.100 0.185 0.000 0.905 265 R CB 0.261 30.611 30.300 0.083 0.000 1.050 265 R HN 0.408 nan 8.270 nan 0.000 0.456 266 I N 3.587 124.359 120.570 0.338 0.000 2.404 266 I HA 0.265 4.434 4.170 -0.001 0.000 0.293 266 I C 0.036 176.336 176.117 0.307 0.000 0.992 266 I CA -0.524 61.001 61.300 0.376 0.000 1.149 266 I CB 1.600 39.862 38.000 0.437 0.000 1.315 266 I HN 0.714 nan 8.210 nan 0.000 0.446 267 E N 6.044 126.382 120.200 0.229 0.000 2.191 267 E HA 0.472 4.821 4.350 -0.001 0.000 0.278 267 E C -1.142 175.514 176.600 0.094 0.000 0.972 267 E CA -0.696 55.706 56.400 0.003 0.000 0.804 267 E CB 1.447 31.064 29.700 -0.138 0.000 1.110 267 E HN 0.310 nan 8.360 nan 0.000 0.394 268 I N 4.267 124.873 120.570 0.060 0.000 2.377 268 I HA 0.325 4.494 4.170 -0.001 0.000 0.293 268 I C -0.673 175.561 176.117 0.195 0.000 0.987 268 I CA -0.670 60.711 61.300 0.135 0.000 1.185 268 I CB 0.538 38.586 38.000 0.080 0.000 1.341 268 I HN 0.578 nan 8.210 nan 0.000 0.455 269 Y N 3.973 124.329 120.300 0.093 0.000 2.504 269 Y HA 0.612 5.162 4.550 -0.001 0.000 0.344 269 Y C -0.638 175.356 175.900 0.156 0.000 1.023 269 Y CA -0.347 57.844 58.100 0.152 0.000 1.020 269 Y CB 2.181 40.758 38.460 0.196 0.000 1.282 269 Y HN 0.686 nan 8.280 nan 0.000 0.454 270 T N 4.797 119.306 114.554 -0.075 0.000 3.012 270 T HA 0.317 4.667 4.350 -0.001 0.000 0.330 270 T C -1.607 173.025 174.700 -0.113 0.000 1.321 270 T CA -0.277 61.815 62.100 -0.014 0.000 1.067 270 T CB 1.208 70.115 68.868 0.066 0.000 1.235 270 T HN 0.830 nan 8.240 nan 0.000 0.479 271 Q N 1.600 121.377 119.800 -0.038 0.000 2.464 271 Q HA -0.127 4.212 4.340 -0.001 0.000 0.286 271 Q C -0.537 175.450 176.000 -0.021 0.000 1.343 271 Q CA 0.952 56.755 55.803 0.000 0.000 0.772 271 Q CB -1.235 27.516 28.738 0.021 0.000 1.160 271 Q HN 0.882 nan 8.270 nan 0.000 0.422 272 D N -0.210 120.163 120.400 -0.045 0.000 2.425 272 D HA 0.375 5.015 4.640 -0.001 0.000 0.274 272 D C 0.347 176.697 176.300 0.083 0.000 1.242 272 D CA -0.018 53.985 54.000 0.005 0.000 1.060 272 D CB 0.260 41.040 40.800 -0.033 0.000 1.112 272 D HN 0.248 nan 8.370 nan 0.000 0.561 273 Y N -3.484 116.845 120.300 0.048 0.000 2.659 273 Y HA 0.525 5.074 4.550 -0.001 0.000 0.333 273 Y C -0.779 175.169 175.900 0.080 0.000 1.064 273 Y CA -1.978 56.161 58.100 0.064 0.000 1.141 273 Y CB 0.352 38.833 38.460 0.034 0.000 1.316 273 Y HN 0.396 nan 8.280 nan 0.000 0.509 274 Y N 1.476 121.870 120.300 0.156 0.000 2.335 274 Y HA 0.392 4.942 4.550 -0.000 0.000 0.331 274 Y C 0.762 176.695 175.900 0.056 0.000 1.094 274 Y CA 0.286 58.414 58.100 0.048 0.000 1.253 274 Y CB 1.413 39.913 38.460 0.067 0.000 1.203 274 Y HN 0.852 nan 8.280 nan 0.000 0.508 275 T N 0.220 114.282 114.554 -0.821 0.000 3.091 275 T HA 0.194 4.544 4.350 -0.001 0.000 0.277 275 T C 1.492 175.688 174.700 -0.840 0.000 0.996 275 T CA 0.227 61.893 62.100 -0.723 0.000 0.897 275 T CB -0.044 68.376 68.868 -0.747 0.000 1.109 275 T HN 0.757 nan 8.240 nan 0.000 0.534 276 G N 1.141 109.119 108.800 -1.370 0.000 2.625 276 G HA2 0.032 3.991 3.960 -0.001 0.000 0.214 276 G HA3 0.032 3.991 3.960 -0.001 0.000 0.214 276 G C 0.048 174.880 174.900 -0.113 0.000 1.132 276 G CA -0.005 44.786 45.100 -0.516 0.000 0.782 276 G HN 0.448 nan 8.290 nan 0.000 0.538 277 D N 0.050 120.386 120.400 -0.105 0.000 2.302 277 D HA 0.254 4.894 4.640 -0.001 0.000 0.248 277 D C -1.060 175.272 176.300 0.055 0.000 1.094 277 D CA -2.000 52.053 54.000 0.088 0.000 0.897 277 D CB 1.902 42.798 40.800 0.160 0.000 1.200 277 D HN -0.003 nan 8.370 nan 0.000 0.429 278 P HA -0.065 nan 4.420 nan 0.000 0.229 278 P C 0.179 177.508 177.300 0.050 0.000 1.160 278 P CA 0.760 63.889 63.100 0.050 0.000 0.777 278 P CB 0.295 32.017 31.700 0.036 0.000 0.814 279 D N -1.511 118.920 120.400 0.052 0.000 2.427 279 D HA 0.010 4.649 4.640 -0.001 0.000 0.224 279 D C 0.154 176.485 176.300 0.053 0.000 1.157 279 D CA -0.951 53.078 54.000 0.048 0.000 0.828 279 D CB -1.569 39.255 40.800 0.042 0.000 0.974 279 D HN -0.064 nan 8.370 nan 0.000 0.498 280 N N 2.206 120.940 118.700 0.057 0.000 2.223 280 N HA -0.030 4.710 4.740 -0.001 0.000 0.271 280 N C -2.301 173.247 175.510 0.063 0.000 1.315 280 N CA -0.444 52.640 53.050 0.057 0.000 0.835 280 N CB 0.384 38.896 38.487 0.042 0.000 1.066 280 N HN -0.002 nan 8.380 nan 0.000 0.486 281 P HA 0.094 nan 4.420 nan 0.000 0.271 281 P C -0.767 176.564 177.300 0.051 0.000 1.226 281 P CA -0.108 63.014 63.100 0.036 0.000 0.765 281 P CB 0.729 32.433 31.700 0.007 0.000 0.835 282 T N 4.039 118.627 114.554 0.056 0.000 2.907 282 T HA 0.370 4.720 4.350 -0.001 0.000 0.298 282 T C 0.563 175.291 174.700 0.047 0.000 1.017 282 T CA -0.004 62.142 62.100 0.076 0.000 1.118 282 T CB 0.181 69.100 68.868 0.085 0.000 0.948 282 T HN 0.199 nan 8.240 nan 0.000 0.531 283 I N 2.550 123.159 120.570 0.065 0.000 2.378 283 I HA 0.289 4.458 4.170 -0.001 0.000 0.291 283 I C 0.171 176.325 176.117 0.061 0.000 0.992 283 I CA -0.600 60.699 61.300 -0.002 0.000 1.154 283 I CB 1.728 39.724 38.000 -0.008 0.000 1.315 283 I HN 0.518 nan 8.210 nan 0.000 0.448 284 T N 4.585 119.135 114.554 -0.005 0.000 2.779 284 T HA 0.385 4.735 4.350 -0.001 0.000 0.280 284 T C -0.912 173.810 174.700 0.036 0.000 0.987 284 T CA -0.435 61.730 62.100 0.107 0.000 0.966 284 T CB 0.536 69.470 68.868 0.109 0.000 0.933 284 T HN 0.265 nan 8.240 nan 0.000 0.442 285 W N 2.352 123.701 121.300 0.081 0.000 2.449 285 W HA 0.436 5.095 4.660 -0.001 0.000 0.331 285 W C 0.774 177.366 176.519 0.122 0.000 1.119 285 W CA -0.884 56.516 57.345 0.092 0.000 1.240 285 W CB 0.558 30.047 29.460 0.049 0.000 1.251 285 W HN 0.477 nan 8.180 nan 0.000 0.576 286 N N 1.295 120.222 118.700 0.378 0.000 2.514 286 N HA 0.017 4.757 4.740 -0.001 0.000 0.277 286 N C 0.730 176.350 175.510 0.183 0.000 1.126 286 N CA -0.079 53.158 53.050 0.313 0.000 0.978 286 N CB 1.843 40.584 38.487 0.423 0.000 1.106 286 N HN 0.487 nan 8.380 nan 0.000 0.461 287 V N 4.379 124.300 119.914 0.011 0.000 2.720 287 V HA -0.167 3.952 4.120 -0.001 0.000 0.256 287 V C 1.489 177.330 176.094 -0.422 0.000 1.082 287 V CA 1.621 63.723 62.300 -0.330 0.000 1.101 287 V CB -0.797 30.524 31.823 -0.836 0.000 0.693 287 V HN 0.687 nan 8.190 nan 0.000 0.479 288 H N -1.159 117.896 119.070 -0.025 0.000 2.539 288 H HA 0.150 4.706 4.556 -0.001 0.000 0.267 288 H C 0.549 175.487 175.328 -0.649 0.000 0.982 288 H CA 0.308 56.289 56.048 -0.111 0.000 1.146 288 H CB 0.031 29.958 29.762 0.276 0.000 1.382 288 H HN 0.428 nan 8.280 nan 0.000 0.577 289 D N 1.588 121.643 120.400 -0.574 0.000 2.338 289 D HA -0.077 4.563 4.640 -0.001 0.000 0.255 289 D C 1.015 177.073 176.300 -0.403 0.000 1.237 289 D CA -0.052 53.432 54.000 -0.861 0.000 0.883 289 D CB 0.388 41.141 40.800 -0.079 0.000 1.087 289 D HN 0.054 nan 8.370 nan 0.000 0.485 290 N N 2.851 121.303 118.700 -0.413 0.000 2.609 290 N HA -0.110 4.629 4.740 -0.001 0.000 0.190 290 N C 0.880 176.338 175.510 -0.087 0.000 1.157 290 N CA 0.841 53.783 53.050 -0.181 0.000 0.918 290 N CB 0.205 38.643 38.487 -0.081 0.000 0.978 290 N HN 0.500 nan 8.380 nan 0.000 0.448 291 Q N -0.859 118.927 119.800 -0.023 0.000 2.282 291 Q HA 0.093 4.432 4.340 -0.001 0.000 0.206 291 Q C 1.520 177.564 176.000 0.073 0.000 0.878 291 Q CA -0.216 55.630 55.803 0.071 0.000 0.944 291 Q CB 0.443 29.217 28.738 0.059 0.000 1.100 291 Q HN 0.483 nan 8.270 nan 0.000 0.509 292 R N 0.364 120.794 120.500 -0.116 0.000 2.090 292 R HA -0.017 4.322 4.340 -0.001 0.000 0.228 292 R C 1.631 177.564 176.300 -0.612 0.000 1.110 292 R CA 0.926 56.658 56.100 -0.613 0.000 0.973 292 R CB 0.059 30.155 30.300 -0.340 0.000 0.869 292 R HN 0.066 nan 8.270 nan 0.000 0.440 293 R N -0.050 120.260 120.500 -0.318 0.000 2.121 293 R HA 0.101 4.440 4.340 -0.001 0.000 0.206 293 R C -0.197 176.002 176.300 -0.169 0.000 1.094 293 R CA 0.651 56.589 56.100 -0.270 0.000 1.055 293 R CB 0.231 30.360 30.300 -0.286 0.000 0.964 293 R HN 0.167 nan 8.270 nan 0.000 0.473 294 D N -0.247 120.074 120.400 -0.133 0.000 2.425 294 D HA 0.027 4.666 4.640 -0.001 0.000 0.240 294 D C 0.327 176.621 176.300 -0.011 0.000 1.080 294 D CA -0.439 53.517 54.000 -0.073 0.000 0.836 294 D CB 0.720 41.489 40.800 -0.052 0.000 1.125 294 D HN 0.150 nan 8.370 nan 0.000 0.525 295 W N 4.500 125.637 121.300 -0.273 0.000 2.364 295 W HA -0.129 4.530 4.660 -0.001 0.000 0.281 295 W C -0.019 176.559 176.519 0.098 0.000 1.219 295 W CA 0.295 57.569 57.345 -0.119 0.000 1.220 295 W CB 0.128 29.497 29.460 -0.152 0.000 1.127 295 W HN 0.615 nan 8.180 nan 0.000 0.556 296 W N 0.259 121.598 121.300 0.064 0.000 3.353 296 W HA 0.300 4.959 4.660 -0.002 0.000 0.304 296 W C 1.777 178.257 176.519 -0.064 0.000 1.273 296 W CA 0.425 57.741 57.345 -0.049 0.000 1.773 296 W CB -1.410 28.057 29.460 0.011 0.000 1.095 296 W HN 0.194 nan 8.180 nan 0.000 0.676 297 G N 1.280 110.145 108.800 0.109 0.000 2.148 297 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.254 297 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.254 297 G C 0.320 175.223 174.900 0.004 0.000 0.981 297 G CA -0.091 45.028 45.100 0.032 0.000 0.670 297 G HN 0.153 nan 8.290 nan 0.000 0.528 298 N N 1.757 120.484 118.700 0.045 0.000 2.492 298 N HA 0.349 5.089 4.740 -0.001 0.000 0.260 298 N C -1.937 173.536 175.510 -0.062 0.000 1.215 298 N CA -0.825 52.229 53.050 0.006 0.000 0.923 298 N CB 0.970 39.493 38.487 0.060 0.000 1.092 298 N HN 0.247 nan 8.380 nan 0.000 0.448 299 P HA 0.068 nan 4.420 nan 0.000 0.275 299 P C -0.492 176.752 177.300 -0.094 0.000 1.228 299 P CA -0.260 62.775 63.100 -0.108 0.000 0.786 299 P CB 0.755 32.389 31.700 -0.111 0.000 0.927 300 V N 4.254 124.110 119.914 -0.097 0.000 2.408 300 V HA 0.031 4.150 4.120 -0.001 0.000 0.267 300 V C 1.108 177.184 176.094 -0.031 0.000 1.047 300 V CA -0.560 61.643 62.300 -0.163 0.000 0.937 300 V CB 1.163 32.837 31.823 -0.249 0.000 0.999 300 V HN 0.387 nan 8.190 nan 0.000 0.472 301 V N 8.754 128.648 119.914 -0.034 0.000 2.763 301 V HA 0.126 4.246 4.120 -0.001 0.000 0.306 301 V C -0.961 175.213 176.094 0.133 0.000 1.059 301 V CA -0.740 61.591 62.300 0.052 0.000 1.138 301 V CB 1.662 33.515 31.823 0.051 0.000 0.940 301 V HN 0.776 nan 8.190 nan 0.000 0.489 302 P HA -0.146 nan 4.420 nan 0.000 0.218 302 P C 1.864 179.294 177.300 0.217 0.000 1.148 302 P CA 1.893 65.143 63.100 0.250 0.000 0.822 302 P CB 0.010 31.806 31.700 0.160 0.000 0.784 303 S N -2.181 113.601 115.700 0.137 0.000 2.400 303 S HA -0.224 4.245 4.470 -0.001 0.000 0.232 303 S C 1.931 176.580 174.600 0.082 0.000 1.025 303 S CA 0.759 59.012 58.200 0.089 0.000 0.993 303 S CB -1.793 61.441 63.200 0.056 0.000 0.808 303 S HN 0.245 nan 8.310 nan 0.000 0.478 304 W N 1.085 122.327 121.300 -0.096 0.000 2.374 304 W HA -0.002 4.658 4.660 -0.001 0.000 0.288 304 W C 1.507 177.972 176.519 -0.089 0.000 1.218 304 W CA 1.079 58.315 57.345 -0.181 0.000 1.245 304 W CB -0.224 29.017 29.460 -0.366 0.000 1.126 304 W HN 0.328 nan 8.180 nan 0.000 0.545 305 Y N -0.927 119.543 120.300 0.283 0.000 2.448 305 Y HA -0.042 4.508 4.550 -0.001 0.000 0.289 305 Y C 2.793 178.730 175.900 0.062 0.000 1.114 305 Y CA 1.809 60.016 58.100 0.178 0.000 1.235 305 Y CB -0.908 37.662 38.460 0.183 0.000 1.045 305 Y HN -0.010 nan 8.280 nan 0.000 0.554 306 T N -3.465 111.193 114.554 0.173 0.000 3.023 306 T HA 0.099 4.448 4.350 -0.001 0.000 0.249 306 T C 0.462 175.163 174.700 0.003 0.000 1.050 306 T CA 0.098 62.252 62.100 0.090 0.000 1.088 306 T CB 0.079 68.998 68.868 0.085 0.000 0.946 306 T HN -0.136 nan 8.240 nan 0.000 0.480 307 E N 1.676 121.840 120.200 -0.060 0.000 2.216 307 E HA 0.770 5.119 4.350 -0.001 0.000 0.279 307 E C -0.547 175.914 176.600 -0.232 0.000 0.997 307 E CA -0.461 55.867 56.400 -0.120 0.000 0.817 307 E CB 1.742 31.376 29.700 -0.111 0.000 1.096 307 E HN 0.580 nan 8.360 nan 0.000 0.393 308 A N 1.624 124.340 122.820 -0.174 0.000 2.586 308 A HA 0.514 4.833 4.320 -0.001 0.000 0.291 308 A C -0.765 176.765 177.584 -0.091 0.000 1.062 308 A CA -0.716 51.206 52.037 -0.193 0.000 0.666 308 A CB 1.169 20.077 19.000 -0.153 0.000 1.281 308 A HN 0.396 nan 8.150 nan 0.000 0.421 309 S N 0.878 116.558 115.700 -0.033 0.000 2.565 309 S HA 0.342 4.811 4.470 -0.001 0.000 0.274 309 S C 0.157 174.762 174.600 0.010 0.000 1.309 309 S CA -0.386 57.835 58.200 0.035 0.000 1.043 309 S CB 0.582 63.900 63.200 0.198 0.000 0.939 309 S HN 0.550 nan 8.310 nan 0.000 0.504 310 K N 1.332 121.729 120.400 -0.005 0.000 2.380 310 K HA 0.259 4.578 4.320 -0.001 0.000 0.267 310 K C 0.040 176.616 176.600 -0.040 0.000 0.990 310 K CA -0.311 55.954 56.287 -0.037 0.000 0.946 310 K CB 0.259 32.735 32.500 -0.039 0.000 0.937 310 K HN 0.449 nan 8.250 nan 0.000 0.491 311 V N 0.076 119.930 119.914 -0.100 0.000 2.864 311 V HA 0.555 4.674 4.120 -0.001 0.000 0.314 311 V C -0.646 175.372 176.094 -0.127 0.000 1.073 311 V CA -1.131 61.095 62.300 -0.123 0.000 0.956 311 V CB 1.269 32.965 31.823 -0.211 0.000 1.023 311 V HN 0.551 nan 8.190 nan 0.000 0.435 312 L N 2.821 123.979 121.223 -0.109 0.000 2.344 312 L HA 0.597 4.936 4.340 -0.001 0.000 0.272 312 L C 0.017 176.820 176.870 -0.110 0.000 1.035 312 L CA -0.770 54.012 54.840 -0.097 0.000 0.807 312 L CB 1.620 43.634 42.059 -0.075 0.000 1.237 312 L HN 0.977 nan 8.230 nan 0.000 0.442 313 D N 0.724 121.066 120.400 -0.096 0.000 2.433 313 D HA 0.143 4.782 4.640 -0.001 0.000 0.255 313 D C 0.959 177.216 176.300 -0.072 0.000 1.226 313 D CA -0.491 53.456 54.000 -0.088 0.000 1.015 313 D CB 0.727 41.481 40.800 -0.077 0.000 1.091 313 D HN 0.367 nan 8.370 nan 0.000 0.527 314 L N -0.729 120.458 121.223 -0.059 0.000 2.353 314 L HA -0.092 4.248 4.340 -0.001 0.000 0.220 314 L C 1.017 177.882 176.870 -0.008 0.000 1.133 314 L CA 1.130 55.944 54.840 -0.043 0.000 0.798 314 L CB -0.373 41.677 42.059 -0.016 0.000 0.922 314 L HN 0.386 nan 8.230 nan 0.000 0.445 315 D N -0.430 119.963 120.400 -0.011 0.000 2.339 315 D HA 0.080 4.720 4.640 -0.001 0.000 0.217 315 D C 1.585 177.882 176.300 -0.006 0.000 1.050 315 D CA 0.999 55.000 54.000 0.001 0.000 0.856 315 D CB 0.820 41.618 40.800 -0.002 0.000 0.922 315 D HN 0.361 nan 8.370 nan 0.000 0.518 316 G N 1.190 109.977 108.800 -0.022 0.000 2.157 316 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.239 316 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.239 316 G C 0.117 174.999 174.900 -0.030 0.000 0.982 316 G CA -0.474 44.611 45.100 -0.024 0.000 0.650 316 G HN 0.170 nan 8.290 nan 0.000 0.527 317 N N 0.115 118.794 118.700 -0.035 0.000 2.509 317 N HA 0.478 5.217 4.740 -0.001 0.000 0.287 317 N C 0.560 176.037 175.510 -0.055 0.000 1.121 317 N CA -0.344 52.682 53.050 -0.040 0.000 0.977 317 N CB 1.876 40.342 38.487 -0.036 0.000 1.167 317 N HN 0.069 nan 8.380 nan 0.000 0.476 318 V N 2.073 121.954 119.914 -0.055 0.000 2.655 318 V HA -0.048 4.072 4.120 -0.001 0.000 0.300 318 V C 0.866 176.909 176.094 -0.084 0.000 1.044 318 V CA -0.094 62.165 62.300 -0.069 0.000 1.095 318 V CB 0.315 32.102 31.823 -0.059 0.000 0.952 318 V HN 0.448 nan 8.190 nan 0.000 0.485 319 Q N 3.025 122.757 119.800 -0.114 0.000 2.313 319 Q HA 0.143 4.482 4.340 -0.001 0.000 0.266 319 Q C 0.241 176.169 176.000 -0.119 0.000 0.989 319 Q CA 0.109 55.831 55.803 -0.135 0.000 0.890 319 Q CB 0.804 29.418 28.738 -0.206 0.000 1.200 319 Q HN 0.810 nan 8.270 nan 0.000 0.396 320 E N 2.377 122.517 120.200 -0.101 0.000 2.392 320 E HA 0.066 4.416 4.350 -0.001 0.000 0.264 320 E C -0.615 175.928 176.600 -0.095 0.000 1.024 320 E CA -0.163 56.187 56.400 -0.084 0.000 0.903 320 E CB 0.541 30.200 29.700 -0.069 0.000 0.963 320 E HN 0.420 nan 8.360 nan 0.000 0.432 321 I N 5.474 125.997 120.570 -0.078 0.000 2.365 321 I HA 0.191 4.360 4.170 -0.001 0.000 0.291 321 I C 0.019 176.102 176.117 -0.057 0.000 1.004 321 I CA -0.319 60.937 61.300 -0.074 0.000 1.311 321 I CB 0.894 38.858 38.000 -0.060 0.000 1.401 321 I HN 0.404 nan 8.210 nan 0.000 0.491 322 I N 6.064 126.601 120.570 -0.056 0.000 2.359 322 I HA 0.267 4.436 4.170 -0.001 0.000 0.294 322 I C 0.222 176.323 176.117 -0.027 0.000 0.987 322 I CA -0.694 60.581 61.300 -0.041 0.000 1.225 322 I CB 1.067 39.040 38.000 -0.045 0.000 1.366 322 I HN 0.564 nan 8.210 nan 0.000 0.466 323 E N 5.184 125.372 120.200 -0.020 0.000 2.354 323 E HA 0.162 4.511 4.350 -0.001 0.000 0.269 323 E C -0.092 176.504 176.600 -0.008 0.000 1.036 323 E CA -0.528 55.865 56.400 -0.011 0.000 0.876 323 E CB 1.197 30.892 29.700 -0.008 0.000 1.009 323 E HN 0.389 nan 8.360 nan 0.000 0.416 324 R N 1.398 121.897 120.500 -0.002 0.000 2.389 324 R HA 0.025 4.364 4.340 -0.001 0.000 0.295 324 R C 0.818 177.117 176.300 -0.003 0.000 1.075 324 R CA 0.353 56.452 56.100 -0.002 0.000 1.005 324 R CB 0.489 30.793 30.300 0.006 0.000 0.987 324 R HN 0.655 nan 8.270 nan 0.000 0.452 325 T N -0.747 113.801 114.554 -0.009 0.000 3.015 325 T HA 0.085 4.435 4.350 -0.001 0.000 0.250 325 T C 0.315 175.008 174.700 -0.011 0.000 1.057 325 T CA -0.273 61.823 62.100 -0.007 0.000 1.066 325 T CB 0.144 69.007 68.868 -0.009 0.000 0.959 325 T HN 0.466 nan 8.240 nan 0.000 0.488 326 D N 2.846 123.229 120.400 -0.029 0.000 2.364 326 D HA 0.181 4.820 4.640 -0.001 0.000 0.236 326 D C -0.032 176.250 176.300 -0.029 0.000 1.221 326 D CA 0.017 53.985 54.000 -0.053 0.000 0.891 326 D CB 0.244 40.975 40.800 -0.115 0.000 1.190 326 D HN 0.255 nan 8.370 nan 0.000 0.449 327 D N -0.372 120.016 120.400 -0.020 0.000 2.449 327 D HA -0.004 4.636 4.640 -0.001 0.000 0.236 327 D C 0.141 176.536 176.300 0.159 0.000 1.149 327 D CA 0.377 54.426 54.000 0.083 0.000 0.878 327 D CB 0.390 41.294 40.800 0.173 0.000 1.198 327 D HN 0.061 nan 8.370 nan 0.000 0.446 328 S N 0.729 116.523 115.700 0.156 0.000 2.475 328 S HA 0.056 4.525 4.470 -0.001 0.000 0.281 328 S C 1.085 175.731 174.600 0.077 0.000 1.198 328 S CA -0.639 57.629 58.200 0.113 0.000 1.063 328 S CB 1.072 64.292 63.200 0.033 0.000 0.972 328 S HN 0.440 nan 8.310 nan 0.000 0.486 329 E N 3.865 124.088 120.200 0.038 0.000 2.097 329 E HA -0.195 4.154 4.350 -0.001 0.000 0.196 329 E C 1.763 178.048 176.600 -0.524 0.000 1.000 329 E CA 1.541 57.759 56.400 -0.303 0.000 0.804 329 E CB -0.156 29.405 29.700 -0.231 0.000 0.740 329 E HN 0.860 nan 8.360 nan 0.000 0.454 330 L N 0.847 121.682 121.223 -0.647 0.000 1.989 330 L HA -0.238 4.101 4.340 -0.001 0.000 0.211 330 L C 2.338 179.082 176.870 -0.210 0.000 1.071 330 L CA 1.708 56.218 54.840 -0.551 0.000 0.749 330 L CB -0.234 41.636 42.059 -0.314 0.000 0.890 330 L HN 0.159 nan 8.230 nan 0.000 0.431 331 E N -0.304 119.832 120.200 -0.106 0.000 2.077 331 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 331 E C 2.135 178.743 176.600 0.012 0.000 0.989 331 E CA 1.778 58.168 56.400 -0.016 0.000 0.800 331 E CB -0.441 29.271 29.700 0.020 0.000 0.746 331 E HN 0.649 nan 8.360 nan 0.000 0.452 332 V N -0.636 119.273 119.914 -0.008 0.000 3.306 332 V HA -0.012 4.107 4.120 -0.001 0.000 0.264 332 V C 2.014 178.165 176.094 0.094 0.000 1.149 332 V CA 1.752 64.097 62.300 0.075 0.000 1.143 332 V CB -0.508 31.359 31.823 0.072 0.000 0.767 332 V HN 0.249 nan 8.190 nan 0.000 0.476 333 T N -0.613 113.918 114.554 -0.039 0.000 3.056 333 T HA 0.259 4.608 4.350 -0.001 0.000 0.241 333 T C 1.580 176.284 174.700 0.006 0.000 1.006 333 T CA 1.045 63.135 62.100 -0.017 0.000 1.115 333 T CB -0.000 68.790 68.868 -0.130 0.000 0.939 333 T HN 0.674 nan 8.240 nan 0.000 0.462 334 I N -1.014 119.547 120.570 -0.015 0.000 4.338 334 I HA 0.586 4.756 4.170 -0.001 0.000 0.329 334 I C 1.069 177.206 176.117 0.033 0.000 1.378 334 I CA -0.901 60.406 61.300 0.013 0.000 1.170 334 I CB 0.040 38.051 38.000 0.019 0.000 1.206 334 I HN 0.214 nan 8.210 nan 0.000 0.432 335 G N 0.968 109.786 108.800 0.031 0.000 2.570 335 G HA2 0.386 4.346 3.960 -0.001 0.000 0.276 335 G HA3 0.386 4.346 3.960 -0.001 0.000 0.276 335 G C 1.058 175.998 174.900 0.067 0.000 1.346 335 G CA 0.201 45.328 45.100 0.045 0.000 1.034 335 G HN 0.293 nan 8.290 nan 0.000 0.512 336 A N -0.864 121.995 122.820 0.066 0.000 1.940 336 A HA -0.015 4.305 4.320 -0.001 0.000 0.219 336 A C 1.494 179.134 177.584 0.094 0.000 1.176 336 A CA 1.967 54.048 52.037 0.074 0.000 0.631 336 A CB -0.140 18.896 19.000 0.060 0.000 0.814 336 A HN 0.421 nan 8.150 nan 0.000 0.446 337 D N -0.387 120.070 120.400 0.095 0.000 2.525 337 D HA 0.302 4.941 4.640 -0.001 0.000 0.229 337 D C 0.688 177.078 176.300 0.149 0.000 1.202 337 D CA 0.403 54.473 54.000 0.115 0.000 0.828 337 D CB -0.046 40.810 40.800 0.093 0.000 1.008 337 D HN 0.356 nan 8.370 nan 0.000 0.493 338 G N 0.201 109.094 108.800 0.154 0.000 2.562 338 G HA2 0.453 4.412 3.960 -0.001 0.000 0.275 338 G HA3 0.453 4.412 3.960 -0.001 0.000 0.275 338 G C -0.956 174.108 174.900 0.273 0.000 1.196 338 G CA -0.317 44.893 45.100 0.183 0.000 0.908 338 G HN 0.116 nan 8.290 nan 0.000 0.524 339 F N 0.477 120.493 119.950 0.111 0.000 2.615 339 F HA 0.576 5.103 4.527 -0.001 0.000 0.312 339 F C -0.297 175.594 175.800 0.152 0.000 1.119 339 F CA -0.699 57.328 58.000 0.046 0.000 0.979 339 F CB 2.066 41.022 39.000 -0.074 0.000 1.266 339 F HN 0.779 nan 8.300 nan 0.000 0.444 340 S N 4.841 120.081 115.700 -0.766 0.000 2.556 340 S HA 0.858 5.327 4.470 -0.001 0.000 0.271 340 S C -1.373 172.768 174.600 -0.764 0.000 1.135 340 S CA -0.705 57.156 58.200 -0.564 0.000 0.858 340 S CB 1.803 64.877 63.200 -0.210 0.000 1.114 340 S HN 0.933 nan 8.310 nan 0.000 0.468 341 F N -0.758 118.985 119.950 -0.345 0.000 2.579 341 F HA 0.816 5.342 4.527 -0.001 0.000 0.324 341 F C 0.851 176.626 175.800 -0.042 0.000 1.058 341 F CA -0.933 56.938 58.000 -0.215 0.000 0.944 341 F CB 1.120 40.111 39.000 -0.016 0.000 1.245 341 F HN 0.496 nan 8.300 nan 0.000 0.477 342 T N -0.318 114.357 114.554 0.201 0.000 2.925 342 T HA 0.206 4.556 4.350 -0.001 0.000 0.245 342 T C 0.513 175.390 174.700 0.294 0.000 1.025 342 T CA 0.601 62.797 62.100 0.160 0.000 1.149 342 T CB -0.106 68.804 68.868 0.069 0.000 0.866 342 T HN 0.445 nan 8.240 nan 0.000 0.437 343 R N 1.251 121.913 120.500 0.271 0.000 2.393 343 R HA 0.665 5.004 4.340 -0.001 0.000 0.315 343 R C -0.646 175.666 176.300 0.019 0.000 0.952 343 R CA -0.552 55.651 56.100 0.172 0.000 0.842 343 R CB 1.404 31.743 30.300 0.065 0.000 1.163 343 R HN 0.278 nan 8.270 nan 0.000 0.450 344 A N 1.805 124.509 122.820 -0.194 0.000 2.566 344 A HA 0.337 4.657 4.320 -0.001 0.000 0.245 344 A C 1.359 178.752 177.584 -0.318 0.000 1.056 344 A CA 1.093 52.735 52.037 -0.657 0.000 0.757 344 A CB -0.477 18.264 19.000 -0.431 0.000 0.979 344 A HN 1.019 nan 8.150 nan 0.000 0.508 345 G N 1.726 110.343 108.800 -0.306 0.000 2.179 345 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.260 345 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.260 345 G C -0.018 174.849 174.900 -0.054 0.000 0.977 345 G CA 0.503 45.522 45.100 -0.135 0.000 0.641 345 G HN 1.046 nan 8.290 nan 0.000 0.533 346 D N -0.165 120.217 120.400 -0.029 0.000 2.303 346 D HA 0.544 5.184 4.640 -0.001 0.000 0.236 346 D C 1.166 177.499 176.300 0.055 0.000 1.068 346 D CA -0.621 53.385 54.000 0.011 0.000 0.830 346 D CB 1.486 42.292 40.800 0.009 0.000 1.109 346 D HN 0.053 nan 8.370 nan 0.000 0.496 347 E N 2.148 122.385 120.200 0.061 0.000 2.106 347 E HA -0.098 4.251 4.350 -0.001 0.000 0.192 347 E C -0.356 176.269 176.600 0.042 0.000 0.984 347 E CA 0.769 57.229 56.400 0.100 0.000 0.806 347 E CB 0.040 29.795 29.700 0.092 0.000 0.750 347 E HN 0.460 nan 8.360 nan 0.000 0.458 348 D N -0.583 119.823 120.400 0.009 0.000 2.458 348 D HA 0.287 4.926 4.640 -0.001 0.000 0.243 348 D C 0.799 177.057 176.300 -0.070 0.000 1.146 348 D CA 1.412 55.397 54.000 -0.026 0.000 0.877 348 D CB 0.699 41.492 40.800 -0.013 0.000 1.176 348 D HN 0.336 nan 8.370 nan 0.000 0.461 349 G N 1.686 110.395 108.800 -0.152 0.000 2.143 349 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.248 349 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.248 349 G C 0.375 174.965 174.900 -0.517 0.000 0.991 349 G CA 0.593 45.540 45.100 -0.255 0.000 0.689 349 G HN 0.760 nan 8.290 nan 0.000 0.522 350 S N -0.781 114.610 115.700 -0.515 0.000 2.651 350 S HA 0.836 5.306 4.470 -0.001 0.000 0.291 350 S C -0.663 173.389 174.600 -0.912 0.000 1.141 350 S CA -0.867 56.951 58.200 -0.636 0.000 1.027 350 S CB 1.911 64.965 63.200 -0.243 0.000 1.043 350 S HN 0.538 nan 8.310 nan 0.000 0.530 351 Y N 0.102 120.174 120.300 -0.381 0.000 2.361 351 Y HA 0.430 4.980 4.550 -0.001 0.000 0.337 351 Y C 0.221 175.952 175.900 -0.282 0.000 0.965 351 Y CA -0.771 57.206 58.100 -0.206 0.000 1.091 351 Y CB 1.565 39.919 38.460 -0.177 0.000 1.182 351 Y HN 0.695 nan 8.280 nan 0.000 0.450 352 H N 1.775 120.959 119.070 0.190 0.000 2.539 352 H HA 0.368 4.923 4.556 -0.001 0.000 0.332 352 H C 0.790 176.223 175.328 0.175 0.000 1.031 352 H CA -0.162 56.029 56.048 0.238 0.000 1.206 352 H CB 1.781 31.672 29.762 0.215 0.000 1.446 352 H HN 0.989 nan 8.280 nan 0.000 0.496 353 G N 3.593 112.541 108.800 0.247 0.000 2.179 353 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.257 353 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.257 353 G C 0.016 174.994 174.900 0.130 0.000 1.010 353 G CA 0.857 46.061 45.100 0.173 0.000 0.736 353 G HN 0.804 nan 8.290 nan 0.000 0.513 354 Q N -2.440 117.432 119.800 0.120 0.000 2.756 354 Q HA 0.727 5.066 4.340 -0.001 0.000 0.295 354 Q C -0.318 175.688 176.000 0.010 0.000 0.903 354 Q CA -0.553 55.291 55.803 0.070 0.000 0.768 354 Q CB 0.451 29.238 28.738 0.081 0.000 1.472 354 Q HN 1.447 nan 8.270 nan 0.000 0.416 355 A N 1.213 124.000 122.820 -0.055 0.000 2.313 355 A HA 0.600 4.919 4.320 -0.001 0.000 0.261 355 A C 0.324 177.660 177.584 -0.413 0.000 1.090 355 A CA 0.136 52.072 52.037 -0.168 0.000 0.807 355 A CB 0.350 19.290 19.000 -0.099 0.000 1.055 355 A HN 0.857 nan 8.150 nan 0.000 0.492 356 S N 0.345 115.644 115.700 -0.668 0.000 2.589 356 S HA 0.325 4.795 4.470 -0.001 0.000 0.265 356 S C 0.057 174.348 174.600 -0.515 0.000 1.342 356 S CA 0.153 57.645 58.200 -1.180 0.000 1.005 356 S CB 0.141 62.830 63.200 -0.852 0.000 0.909 356 S HN 0.727 nan 8.310 nan 0.000 0.555 357 K N 0.546 120.740 120.400 -0.344 0.000 3.125 357 K HA -0.134 4.186 4.320 -0.001 0.000 0.268 357 K C 0.682 177.255 176.600 -0.044 0.000 1.078 357 K CA 0.391 56.627 56.287 -0.086 0.000 0.775 357 K CB -2.629 29.829 32.500 -0.070 0.000 1.253 357 K HN 1.731 nan 8.250 nan 0.000 0.486 358 G N 0.000 108.791 108.800 -0.015 0.000 5.446 358 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 358 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 358 G CA 0.000 45.115 45.100 0.025 0.000 0.502 358 G HN 0.000 nan 8.290 nan 0.000 0.925