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 2id2_1_C DATA FIRST_RESID 2 DATA SEQUENCE TKQYKNYVNG EWKLSENEIK IYEPASGAEL GSVPAMSTEE VDYVYASAKK DATA SEQUENCE AQPAWRALSY IERAAYLHKV ADILMRDKEK IGAILSKEVA KGYKSAVSEV DATA SEQUENCE VRTAEIINYA AEEGLRMEGE VLEGGSFEAA SKKKIAVVRR EPVGLVLAIS DATA SEQUENCE PFNYPVNLAG SKIAPALIAG NVIAFKPPTQ GSISGLLLAE AFAEAGLPAG DATA SEQUENCE VFNTITGRGS EIGDYIVEHQ AVNFINFSGS TGIGERIGKM AGMRPIMLEL DATA SEQUENCE GGKDSAIVLE DADLELTAKN IIAGAFGYSG QRCTAVKRVL VMESVADELV DATA SEQUENCE EKIREKVLAL TIGNPEDDAD ITPLIDTKSA DYVEGLINDA NDKGATALTE DATA SEQUENCE IKREGNLICP ILFDKVTTDM RLAWEEPFGP VLPIIRVTSV EEAIEISNKS DATA SEQUENCE EYGLQASIFT NDFPRAFGIA EQLEVGTVHI NNKTQRGTDN FPFLGAKKSG DATA SEQUENCE AGIQGVKYSI EAMTTVKSVV FDIK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.668 174.700 -0.053 0.000 1.109 2 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 2 T CB 0.000 68.854 68.868 -0.024 0.000 0.612 3 K N 2.131 122.493 120.400 -0.063 0.000 2.307 3 K HA 0.140 4.460 4.320 -0.000 0.000 0.285 3 K C -0.136 176.378 176.600 -0.143 0.000 1.073 3 K CA -0.037 56.171 56.287 -0.131 0.000 0.996 3 K CB 0.053 32.478 32.500 -0.126 0.000 0.994 3 K HN 0.577 nan 8.250 nan 0.000 0.452 4 Q N 3.884 123.590 119.800 -0.158 0.000 2.349 4 Q HA 0.128 4.467 4.340 -0.000 0.000 0.254 4 Q C -0.988 174.917 176.000 -0.158 0.000 0.980 4 Q CA -0.463 55.287 55.803 -0.088 0.000 0.924 4 Q CB 0.656 29.367 28.738 -0.045 0.000 1.209 4 Q HN 0.455 nan 8.270 nan 0.000 0.445 5 Y N 1.577 121.867 120.300 -0.017 0.000 2.300 5 Y HA 0.220 4.770 4.550 -0.000 0.000 0.328 5 Y C 0.095 176.023 175.900 0.047 0.000 1.270 5 Y CA -0.023 58.073 58.100 -0.007 0.000 1.352 5 Y CB 0.858 39.325 38.460 0.010 0.000 1.286 5 Y HN 0.388 nan 8.280 nan 0.000 0.536 6 K N 1.058 121.615 120.400 0.261 0.000 2.350 6 K HA 0.377 4.697 4.320 -0.000 0.000 0.241 6 K C -1.050 175.848 176.600 0.496 0.000 0.994 6 K CA -1.048 55.433 56.287 0.323 0.000 0.839 6 K CB 0.846 33.554 32.500 0.346 0.000 1.244 6 K HN 0.407 nan 8.250 nan 0.000 0.443 7 N N 0.561 119.485 118.700 0.372 0.000 2.493 7 N HA 0.142 4.882 4.740 -0.000 0.000 0.275 7 N C -1.178 174.513 175.510 0.301 0.000 1.186 7 N CA -0.320 52.913 53.050 0.305 0.000 0.978 7 N CB 0.520 39.075 38.487 0.115 0.000 1.184 7 N HN 0.449 nan 8.380 nan 0.000 0.487 8 Y N 1.386 121.656 120.300 -0.050 0.000 2.385 8 Y HA 0.373 4.922 4.550 -0.000 0.000 0.341 8 Y C -0.888 174.860 175.900 -0.253 0.000 0.965 8 Y CA -0.596 57.251 58.100 -0.422 0.000 1.180 8 Y CB 0.380 38.524 38.460 -0.527 0.000 1.139 8 Y HN 0.083 nan 8.280 nan 0.000 0.502 9 V N 5.682 125.257 119.914 -0.566 0.000 2.577 9 V HA 0.220 4.340 4.120 -0.000 0.000 0.303 9 V C 0.012 175.835 176.094 -0.451 0.000 1.042 9 V CA -1.454 60.607 62.300 -0.398 0.000 0.872 9 V CB 1.525 33.280 31.823 -0.113 0.000 0.998 9 V HN 0.804 nan 8.190 nan 0.000 0.423 10 N N 3.524 121.965 118.700 -0.431 0.000 2.707 10 N HA -0.214 4.526 4.740 -0.000 0.000 0.253 10 N C 1.127 176.417 175.510 -0.366 0.000 0.998 10 N CA 1.877 54.725 53.050 -0.336 0.000 0.751 10 N CB -0.940 37.423 38.487 -0.208 0.000 0.920 10 N HN 1.772 nan 8.380 nan 0.000 0.539 11 G N -1.330 107.070 108.800 -0.666 0.000 2.162 11 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 11 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 11 G C -0.207 174.451 174.900 -0.405 0.000 0.976 11 G CA 0.750 45.554 45.100 -0.492 0.000 0.655 11 G HN 0.665 nan 8.290 nan 0.000 0.533 12 E N -1.759 118.106 120.200 -0.557 0.000 2.369 12 E HA 0.556 4.905 4.350 -0.000 0.000 0.270 12 E C -0.919 175.503 176.600 -0.296 0.000 0.909 12 E CA -1.138 55.110 56.400 -0.254 0.000 0.775 12 E CB 1.280 30.936 29.700 -0.074 0.000 1.270 12 E HN 0.227 nan 8.360 nan 0.000 0.445 13 W N 1.303 122.677 121.300 0.124 0.000 2.417 13 W HA 0.403 5.063 4.660 -0.000 0.000 0.317 13 W C 0.043 176.605 176.519 0.071 0.000 1.121 13 W CA -0.351 57.086 57.345 0.153 0.000 1.208 13 W CB 1.136 30.695 29.460 0.166 0.000 1.253 13 W HN 0.086 nan 8.180 nan 0.000 0.533 14 K N 3.110 123.691 120.400 0.303 0.000 2.502 14 K HA 0.594 4.913 4.320 -0.000 0.000 0.257 14 K C -1.010 175.674 176.600 0.139 0.000 0.938 14 K CA -0.917 55.464 56.287 0.157 0.000 0.819 14 K CB 2.328 34.865 32.500 0.063 0.000 1.333 14 K HN 0.313 nan 8.250 nan 0.000 0.434 15 L N 0.505 121.779 121.223 0.085 0.000 2.335 15 L HA 0.564 4.904 4.340 -0.000 0.000 0.268 15 L C -0.098 176.790 176.870 0.029 0.000 1.016 15 L CA -0.718 54.159 54.840 0.062 0.000 0.805 15 L CB 2.036 44.121 42.059 0.043 0.000 1.311 15 L HN 0.594 nan 8.230 nan 0.000 0.456 16 S N -1.283 114.429 115.700 0.019 0.000 2.671 16 S HA 0.262 4.731 4.470 -0.000 0.000 0.299 16 S C 0.502 175.100 174.600 -0.002 0.000 1.116 16 S CA -0.751 57.450 58.200 0.000 0.000 0.912 16 S CB 1.962 65.161 63.200 -0.003 0.000 1.130 16 S HN 0.568 nan 8.310 nan 0.000 0.501 17 E N 0.818 121.011 120.200 -0.011 0.000 2.085 17 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 17 E C -0.061 176.536 176.600 -0.004 0.000 0.994 17 E CA 0.959 57.352 56.400 -0.010 0.000 0.801 17 E CB 0.044 29.734 29.700 -0.016 0.000 0.743 17 E HN 0.360 nan 8.360 nan 0.000 0.453 18 N N 1.011 119.709 118.700 -0.004 0.000 2.430 18 N HA 0.139 4.878 4.740 -0.000 0.000 0.298 18 N C -0.404 175.112 175.510 0.009 0.000 1.130 18 N CA -0.149 52.902 53.050 0.002 0.000 0.894 18 N CB 1.675 40.161 38.487 -0.002 0.000 1.209 18 N HN 0.140 nan 8.380 nan 0.000 0.503 19 E N 0.278 120.486 120.200 0.015 0.000 2.410 19 E HA 0.610 4.960 4.350 -0.000 0.000 0.269 19 E C -1.161 175.454 176.600 0.024 0.000 0.937 19 E CA -0.740 55.673 56.400 0.022 0.000 0.793 19 E CB 1.620 31.334 29.700 0.023 0.000 1.314 19 E HN 0.379 nan 8.360 nan 0.000 0.447 20 I N 1.336 121.922 120.570 0.026 0.000 2.439 20 I HA 0.300 4.470 4.170 -0.000 0.000 0.285 20 I C -0.490 175.634 176.117 0.012 0.000 1.021 20 I CA -0.931 60.387 61.300 0.029 0.000 1.091 20 I CB 1.863 39.880 38.000 0.029 0.000 1.242 20 I HN 0.328 nan 8.210 nan 0.000 0.439 21 K N 6.141 126.546 120.400 0.008 0.000 2.322 21 K HA 0.468 4.788 4.320 -0.000 0.000 0.283 21 K C -0.673 175.810 176.600 -0.194 0.000 1.042 21 K CA -0.457 55.758 56.287 -0.119 0.000 0.958 21 K CB 1.221 33.638 32.500 -0.138 0.000 0.984 21 K HN 0.361 nan 8.250 nan 0.000 0.473 22 I N 4.047 124.436 120.570 -0.302 0.000 2.377 22 I HA 0.263 4.433 4.170 -0.000 0.000 0.293 22 I C -0.356 175.531 176.117 -0.382 0.000 0.987 22 I CA -0.742 60.437 61.300 -0.201 0.000 1.185 22 I CB 0.503 38.449 38.000 -0.090 0.000 1.341 22 I HN 0.487 nan 8.210 nan 0.000 0.455 23 Y N 2.905 123.218 120.300 0.021 0.000 2.549 23 Y HA 0.377 4.927 4.550 -0.000 0.000 0.339 23 Y C 0.589 176.502 175.900 0.021 0.000 1.053 23 Y CA -1.001 57.112 58.100 0.022 0.000 1.105 23 Y CB 1.077 39.547 38.460 0.016 0.000 1.258 23 Y HN 0.441 nan 8.280 nan 0.000 0.478 24 E N 3.259 123.568 120.200 0.182 0.000 2.257 24 E HA 0.086 4.436 4.350 -0.000 0.000 0.278 24 E C -1.872 174.794 176.600 0.110 0.000 1.049 24 E CA -1.503 54.967 56.400 0.117 0.000 0.876 24 E CB 0.757 30.513 29.700 0.093 0.000 1.035 24 E HN 0.415 nan 8.360 nan 0.000 0.419 25 P HA -0.143 nan 4.420 nan 0.000 0.222 25 P C 0.595 177.927 177.300 0.054 0.000 1.147 25 P CA 0.869 64.005 63.100 0.060 0.000 0.790 25 P CB 0.345 32.075 31.700 0.049 0.000 0.780 26 A N -1.066 121.792 122.820 0.063 0.000 2.238 26 A HA 0.151 4.470 4.320 -0.000 0.000 0.210 26 A C 1.817 179.429 177.584 0.046 0.000 1.179 26 A CA 1.218 53.288 52.037 0.055 0.000 0.827 26 A CB -0.440 18.597 19.000 0.062 0.000 0.856 26 A HN 0.282 nan 8.150 nan 0.000 0.488 27 S N -4.345 111.386 115.700 0.053 0.000 2.612 27 S HA 0.415 4.885 4.470 -0.000 0.000 0.278 27 S C 1.375 176.006 174.600 0.052 0.000 1.082 27 S CA 1.131 59.359 58.200 0.047 0.000 1.185 27 S CB 0.003 63.233 63.200 0.049 0.000 1.077 27 S HN 1.824 nan 8.310 nan 0.000 0.585 28 G N 1.682 110.526 108.800 0.074 0.000 2.195 28 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.246 28 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.246 28 G C 0.409 175.419 174.900 0.184 0.000 0.984 28 G CA -0.016 45.132 45.100 0.080 0.000 0.633 28 G HN 1.547 nan 8.290 nan 0.000 0.525 29 A N 0.451 123.363 122.820 0.153 0.000 2.511 29 A HA 0.510 4.829 4.320 -0.000 0.000 0.242 29 A C 0.566 178.263 177.584 0.188 0.000 1.069 29 A CA 0.883 53.014 52.037 0.155 0.000 0.763 29 A CB 0.238 19.290 19.000 0.087 0.000 1.001 29 A HN 0.722 nan 8.150 nan 0.000 0.498 30 E N 1.920 122.206 120.200 0.144 0.000 2.344 30 E HA 0.238 4.588 4.350 -0.000 0.000 0.270 30 E C 0.147 176.699 176.600 -0.079 0.000 1.021 30 E CA -0.238 56.099 56.400 -0.106 0.000 0.887 30 E CB 0.391 30.016 29.700 -0.125 0.000 0.997 30 E HN 0.696 nan 8.360 nan 0.000 0.429 31 L N 3.569 124.719 121.223 -0.121 0.000 2.408 31 L HA 0.322 4.662 4.340 -0.000 0.000 0.215 31 L C 1.041 177.934 176.870 0.038 0.000 1.081 31 L CA 0.686 55.514 54.840 -0.020 0.000 0.840 31 L CB 0.263 42.312 42.059 -0.016 0.000 1.002 31 L HN 0.841 nan 8.230 nan 0.000 0.468 32 G N -0.742 108.040 108.800 -0.031 0.000 2.332 32 G HA2 0.142 4.102 3.960 -0.000 0.000 0.265 32 G HA3 0.142 4.102 3.960 -0.000 0.000 0.265 32 G C -1.388 173.514 174.900 0.002 0.000 1.329 32 G CA 0.005 45.140 45.100 0.058 0.000 0.949 32 G HN 0.118 nan 8.290 nan 0.000 0.476 33 S N -1.572 114.191 115.700 0.104 0.000 2.588 33 S HA 0.890 5.360 4.470 -0.000 0.000 0.275 33 S C -0.567 174.112 174.600 0.133 0.000 1.130 33 S CA 0.122 58.356 58.200 0.057 0.000 0.855 33 S CB 1.579 64.791 63.200 0.021 0.000 1.116 33 S HN 2.283 nan 8.310 nan 0.000 0.472 34 V N -2.021 117.939 119.914 0.077 0.000 2.914 34 V HA 0.815 4.935 4.120 -0.000 0.000 0.314 34 V C -3.222 172.909 176.094 0.062 0.000 1.084 34 V CA -2.934 59.420 62.300 0.090 0.000 0.963 34 V CB 1.053 32.902 31.823 0.044 0.000 1.025 34 V HN 0.741 nan 8.190 nan 0.000 0.432 35 P HA 0.359 nan 4.420 nan 0.000 0.269 35 P C -0.550 176.762 177.300 0.020 0.000 1.209 35 P CA 0.191 63.316 63.100 0.043 0.000 0.776 35 P CB 0.742 32.473 31.700 0.052 0.000 0.876 36 A N 4.362 127.188 122.820 0.010 0.000 2.838 36 A HA 0.371 4.690 4.320 -0.000 0.000 0.337 36 A C 0.325 177.901 177.584 -0.013 0.000 1.383 36 A CA -0.553 51.483 52.037 -0.000 0.000 0.985 36 A CB -0.735 18.267 19.000 0.002 0.000 1.157 36 A HN 0.465 nan 8.150 nan 0.000 0.497 37 M N 1.751 121.339 119.600 -0.020 0.000 2.252 37 M HA 0.091 4.571 4.480 -0.000 0.000 0.321 37 M C 1.079 177.347 176.300 -0.053 0.000 1.070 37 M CA 0.426 55.705 55.300 -0.036 0.000 1.143 37 M CB 0.519 33.092 32.600 -0.046 0.000 1.498 37 M HN 0.781 nan 8.290 nan 0.000 0.445 38 S N -0.091 115.569 115.700 -0.067 0.000 2.730 38 S HA 0.341 4.811 4.470 -0.000 0.000 0.284 38 S C 1.129 175.643 174.600 -0.142 0.000 1.153 38 S CA -0.264 57.876 58.200 -0.100 0.000 0.995 38 S CB 1.203 64.353 63.200 -0.084 0.000 1.058 38 S HN 0.808 nan 8.310 nan 0.000 0.552 39 T N -1.139 113.262 114.554 -0.255 0.000 2.788 39 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 39 T C 1.216 175.848 174.700 -0.114 0.000 1.044 39 T CA 1.524 63.372 62.100 -0.420 0.000 1.139 39 T CB -0.755 67.575 68.868 -0.898 0.000 0.867 39 T HN 0.624 nan 8.240 nan 0.000 0.454 40 E N 1.620 121.776 120.200 -0.074 0.000 2.077 40 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 40 E C 2.287 178.903 176.600 0.027 0.000 0.989 40 E CA 1.330 57.733 56.400 0.006 0.000 0.800 40 E CB -0.344 29.347 29.700 -0.016 0.000 0.746 40 E HN 0.710 nan 8.360 nan 0.000 0.452 41 E N -0.142 120.048 120.200 -0.017 0.000 2.150 41 E HA -0.116 4.233 4.350 -0.000 0.000 0.193 41 E C 1.938 178.522 176.600 -0.027 0.000 0.985 41 E CA 0.830 57.224 56.400 -0.010 0.000 0.814 41 E CB 0.102 29.778 29.700 -0.040 0.000 0.752 41 E HN 0.056 nan 8.360 nan 0.000 0.466 42 V N 1.738 121.612 119.914 -0.067 0.000 2.379 42 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 42 V C 1.607 177.533 176.094 -0.280 0.000 1.044 42 V CA 1.792 63.963 62.300 -0.215 0.000 1.036 42 V CB -0.366 31.426 31.823 -0.051 0.000 0.664 42 V HN 0.221 nan 8.190 nan 0.000 0.453 43 D N -0.881 119.536 120.400 0.029 0.000 2.149 43 D HA -0.230 4.410 4.640 -0.000 0.000 0.198 43 D C 1.906 178.238 176.300 0.054 0.000 0.990 43 D CA 1.669 55.748 54.000 0.132 0.000 0.839 43 D CB -0.257 40.708 40.800 0.274 0.000 0.948 43 D HN 0.610 nan 8.370 nan 0.000 0.460 44 Y N 1.282 121.544 120.300 -0.064 0.000 2.200 44 Y HA -0.184 4.365 4.550 -0.000 0.000 0.290 44 Y C 2.263 178.094 175.900 -0.116 0.000 1.137 44 Y CA 0.935 58.993 58.100 -0.069 0.000 1.163 44 Y CB -0.076 38.342 38.460 -0.071 0.000 0.988 44 Y HN -0.232 nan 8.280 nan 0.000 0.518 45 V N -0.329 119.472 119.914 -0.188 0.000 2.287 45 V HA -0.344 3.776 4.120 -0.000 0.000 0.248 45 V C 2.019 177.971 176.094 -0.237 0.000 1.053 45 V CA 2.141 64.268 62.300 -0.289 0.000 1.027 45 V CB -0.958 30.660 31.823 -0.342 0.000 0.646 45 V HN 0.419 nan 8.190 nan 0.000 0.447 46 Y N 0.610 120.759 120.300 -0.251 0.000 2.181 46 Y HA -0.103 4.447 4.550 -0.000 0.000 0.288 46 Y C 2.552 178.311 175.900 -0.235 0.000 1.146 46 Y CA 0.746 58.681 58.100 -0.274 0.000 1.164 46 Y CB -1.444 36.760 38.460 -0.427 0.000 0.982 46 Y HN 0.209 nan 8.280 nan 0.000 0.515 47 A N -0.730 122.051 122.820 -0.064 0.000 1.933 47 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 47 A C 2.467 179.927 177.584 -0.206 0.000 1.175 47 A CA 1.928 53.901 52.037 -0.106 0.000 0.628 47 A CB -0.871 18.076 19.000 -0.088 0.000 0.814 47 A HN 0.394 nan 8.150 nan 0.000 0.444 48 S N -0.154 115.326 115.700 -0.367 0.000 2.387 48 S HA 0.047 4.516 4.470 -0.000 0.000 0.226 48 S C 2.289 176.749 174.600 -0.233 0.000 1.026 48 S CA 1.005 58.976 58.200 -0.381 0.000 0.972 48 S CB -0.379 62.483 63.200 -0.564 0.000 0.814 48 S HN 0.778 nan 8.310 nan 0.000 0.477 49 A N 2.403 125.108 122.820 -0.191 0.000 1.873 49 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 49 A C 2.048 179.569 177.584 -0.105 0.000 1.186 49 A CA 1.151 53.099 52.037 -0.148 0.000 0.616 49 A CB -0.360 18.574 19.000 -0.110 0.000 0.823 49 A HN 0.241 nan 8.150 nan 0.000 0.442 50 K N 0.155 120.505 120.400 -0.083 0.000 2.103 50 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 50 K C 1.923 178.496 176.600 -0.044 0.000 1.048 50 K CA 1.714 57.968 56.287 -0.055 0.000 0.930 50 K CB -0.386 32.088 32.500 -0.044 0.000 0.716 50 K HN 0.627 nan 8.250 nan 0.000 0.444 51 K N 0.732 121.094 120.400 -0.063 0.000 2.097 51 K HA -0.040 4.280 4.320 -0.000 0.000 0.205 51 K C 1.873 178.452 176.600 -0.033 0.000 1.050 51 K CA 1.132 57.391 56.287 -0.048 0.000 0.938 51 K CB 0.008 32.467 32.500 -0.068 0.000 0.718 51 K HN 0.096 nan 8.250 nan 0.000 0.442 52 A N 0.588 123.377 122.820 -0.052 0.000 2.123 52 A HA -0.061 4.259 4.320 -0.000 0.000 0.214 52 A C 1.960 179.564 177.584 0.034 0.000 1.152 52 A CA 0.368 52.389 52.037 -0.027 0.000 0.728 52 A CB -0.236 18.712 19.000 -0.087 0.000 0.814 52 A HN 0.328 nan 8.150 nan 0.000 0.464 53 Q N 0.438 120.252 119.800 0.024 0.000 2.061 53 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 53 Q C -0.706 175.370 176.000 0.128 0.000 0.984 53 Q CA 2.292 58.149 55.803 0.090 0.000 0.846 53 Q CB -1.192 27.571 28.738 0.042 0.000 0.902 53 Q HN 0.430 nan 8.270 nan 0.000 0.421 54 P HA -0.105 nan 4.420 nan 0.000 0.215 54 P C 0.816 178.151 177.300 0.059 0.000 1.157 54 P CA 2.211 65.341 63.100 0.050 0.000 0.868 54 P CB -0.340 31.377 31.700 0.027 0.000 0.788 55 A N -1.365 121.502 122.820 0.079 0.000 2.067 55 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 55 A C 2.118 179.782 177.584 0.134 0.000 1.158 55 A CA 0.822 52.908 52.037 0.083 0.000 0.661 55 A CB -1.758 17.292 19.000 0.083 0.000 0.801 55 A HN 0.345 nan 8.150 nan 0.000 0.452 56 W N 0.688 121.966 121.300 -0.036 0.000 2.453 56 W HA -0.073 4.587 4.660 -0.000 0.000 0.289 56 W C 2.133 178.620 176.519 -0.054 0.000 1.215 56 W CA 1.188 58.508 57.345 -0.041 0.000 1.297 56 W CB -0.156 29.273 29.460 -0.051 0.000 1.113 56 W HN 0.389 nan 8.180 nan 0.000 0.551 57 R N 0.980 121.455 120.500 -0.043 0.000 2.148 57 R HA -0.071 4.269 4.340 -0.000 0.000 0.223 57 R C 2.178 178.347 176.300 -0.218 0.000 1.088 57 R CA 1.377 57.367 56.100 -0.183 0.000 0.985 57 R CB -0.561 29.708 30.300 -0.052 0.000 0.880 57 R HN 0.063 nan 8.270 nan 0.000 0.451 58 A N 1.378 124.119 122.820 -0.130 0.000 2.121 58 A HA 0.065 4.385 4.320 -0.000 0.000 0.218 58 A C 1.121 178.611 177.584 -0.156 0.000 1.154 58 A CA 0.387 52.356 52.037 -0.114 0.000 0.679 58 A CB -0.259 18.710 19.000 -0.051 0.000 0.795 58 A HN 0.235 nan 8.150 nan 0.000 0.458 59 L N 0.631 121.721 121.223 -0.223 0.000 2.474 59 L HA 0.157 4.497 4.340 -0.000 0.000 0.259 59 L C 1.184 177.877 176.870 -0.295 0.000 1.232 59 L CA -0.204 54.496 54.840 -0.234 0.000 0.821 59 L CB 0.500 42.376 42.059 -0.304 0.000 1.108 59 L HN 0.422 nan 8.230 nan 0.000 0.495 60 S N -0.750 114.821 115.700 -0.214 0.000 2.617 60 S HA 0.147 4.617 4.470 -0.000 0.000 0.269 60 S C 0.786 175.248 174.600 -0.231 0.000 1.292 60 S CA -0.494 57.593 58.200 -0.188 0.000 1.010 60 S CB 0.576 63.731 63.200 -0.075 0.000 0.944 60 S HN 0.420 nan 8.310 nan 0.000 0.536 61 Y N 0.770 121.004 120.300 -0.110 0.000 2.145 61 Y HA -0.068 4.482 4.550 -0.000 0.000 0.286 61 Y C 2.219 178.071 175.900 -0.080 0.000 1.145 61 Y CA 1.454 59.491 58.100 -0.105 0.000 1.148 61 Y CB -0.445 37.971 38.460 -0.074 0.000 0.981 61 Y HN 0.740 nan 8.280 nan 0.000 0.507 62 I N -0.147 120.485 120.570 0.103 0.000 2.454 62 I HA -0.294 3.876 4.170 -0.000 0.000 0.254 62 I C 1.971 178.099 176.117 0.018 0.000 1.156 62 I CA 1.490 62.824 61.300 0.057 0.000 1.433 62 I CB -0.111 37.910 38.000 0.035 0.000 1.082 62 I HN 0.317 nan 8.210 nan 0.000 0.432 63 E N 0.306 120.490 120.200 -0.027 0.000 2.046 63 E HA -0.187 4.163 4.350 -0.000 0.000 0.190 63 E C 2.293 178.902 176.600 0.015 0.000 0.982 63 E CA 0.860 57.230 56.400 -0.051 0.000 0.800 63 E CB -0.034 29.627 29.700 -0.065 0.000 0.756 63 E HN 0.450 nan 8.360 nan 0.000 0.449 64 R N 0.335 120.807 120.500 -0.046 0.000 2.120 64 R HA -0.081 4.258 4.340 -0.000 0.000 0.234 64 R C 2.294 178.690 176.300 0.159 0.000 1.123 64 R CA 0.955 57.056 56.100 0.002 0.000 0.975 64 R CB -0.222 29.870 30.300 -0.348 0.000 0.866 64 R HN 0.097 nan 8.270 nan 0.000 0.446 65 A N 1.325 124.193 122.820 0.079 0.000 1.898 65 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 65 A C 2.385 180.007 177.584 0.063 0.000 1.181 65 A CA 1.565 53.620 52.037 0.031 0.000 0.620 65 A CB -0.533 18.501 19.000 0.057 0.000 0.819 65 A HN 0.375 nan 8.150 nan 0.000 0.442 66 A N -1.214 121.674 122.820 0.114 0.000 1.883 66 A HA -0.142 4.177 4.320 -0.000 0.000 0.217 66 A C 2.101 179.740 177.584 0.091 0.000 1.186 66 A CA 1.604 53.699 52.037 0.095 0.000 0.624 66 A CB -0.919 18.043 19.000 -0.064 0.000 0.822 66 A HN 0.622 nan 8.150 nan 0.000 0.444 67 Y N -0.171 120.198 120.300 0.114 0.000 2.165 67 Y HA -0.184 4.366 4.550 -0.000 0.000 0.286 67 Y C 2.295 178.236 175.900 0.069 0.000 1.155 67 Y CA 1.436 59.616 58.100 0.132 0.000 1.164 67 Y CB -0.270 38.351 38.460 0.268 0.000 0.978 67 Y HN 0.193 nan 8.280 nan 0.000 0.513 68 L N -1.130 120.223 121.223 0.217 0.000 2.083 68 L HA -0.265 4.075 4.340 -0.000 0.000 0.209 68 L C 2.345 179.183 176.870 -0.053 0.000 1.083 68 L CA 1.037 55.901 54.840 0.040 0.000 0.752 68 L CB -0.580 41.473 42.059 -0.009 0.000 0.899 68 L HN 0.392 nan 8.230 nan 0.000 0.433 69 H N 0.403 119.494 119.070 0.036 0.000 2.421 69 H HA -0.119 4.437 4.556 -0.000 0.000 0.298 69 H C 2.198 177.508 175.328 -0.031 0.000 1.087 69 H CA 1.153 57.198 56.048 -0.005 0.000 1.330 69 H CB 0.070 29.828 29.762 -0.007 0.000 1.388 69 H HN 0.343 nan 8.280 nan 0.000 0.526 70 K N 0.178 120.634 120.400 0.094 0.000 2.057 70 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 70 K C 2.310 178.877 176.600 -0.055 0.000 1.050 70 K CA 1.016 57.318 56.287 0.026 0.000 0.935 70 K CB -0.021 32.504 32.500 0.042 0.000 0.715 70 K HN -0.011 nan 8.250 nan 0.000 0.439 71 V N 1.732 121.564 119.914 -0.136 0.000 2.287 71 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 71 V C 2.435 178.385 176.094 -0.240 0.000 1.053 71 V CA 2.156 64.255 62.300 -0.336 0.000 1.027 71 V CB -0.834 30.573 31.823 -0.693 0.000 0.646 71 V HN 0.377 nan 8.190 nan 0.000 0.447 72 A N -0.058 122.673 122.820 -0.148 0.000 1.883 72 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 72 A C 2.006 179.559 177.584 -0.051 0.000 1.186 72 A CA 2.224 54.214 52.037 -0.078 0.000 0.624 72 A CB -0.698 18.303 19.000 0.001 0.000 0.822 72 A HN 0.574 nan 8.150 nan 0.000 0.444 73 D N -0.124 120.257 120.400 -0.031 0.000 2.144 73 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 73 D C 1.887 178.163 176.300 -0.040 0.000 0.978 73 D CA 1.112 55.097 54.000 -0.025 0.000 0.833 73 D CB -0.337 40.455 40.800 -0.014 0.000 0.961 73 D HN 0.543 nan 8.370 nan 0.000 0.470 74 I N 0.631 121.164 120.570 -0.061 0.000 2.226 74 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 74 I C 2.408 178.487 176.117 -0.064 0.000 1.100 74 I CA 0.638 61.901 61.300 -0.062 0.000 1.374 74 I CB -0.141 37.807 38.000 -0.087 0.000 1.057 74 I HN -0.031 nan 8.210 nan 0.000 0.413 75 L N -0.427 120.743 121.223 -0.088 0.000 2.046 75 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 75 L C 2.712 179.553 176.870 -0.048 0.000 1.077 75 L CA 1.086 55.882 54.840 -0.073 0.000 0.747 75 L CB -0.490 41.513 42.059 -0.093 0.000 0.896 75 L HN 0.285 nan 8.230 nan 0.000 0.432 76 M N -0.609 118.965 119.600 -0.043 0.000 2.086 76 M HA -0.204 4.275 4.480 -0.000 0.000 0.261 76 M C 2.384 178.669 176.300 -0.024 0.000 1.067 76 M CA 1.590 56.871 55.300 -0.032 0.000 1.116 76 M CB -1.231 31.354 32.600 -0.025 0.000 1.348 76 M HN 0.234 nan 8.290 nan 0.000 0.407 77 R N 0.402 120.889 120.500 -0.022 0.000 2.091 77 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 77 R C 0.182 176.477 176.300 -0.009 0.000 1.136 77 R CA 1.677 57.769 56.100 -0.014 0.000 0.959 77 R CB -0.058 30.234 30.300 -0.014 0.000 0.856 77 R HN 0.281 nan 8.270 nan 0.000 0.437 78 D N 0.217 120.609 120.400 -0.013 0.000 2.427 78 D HA -0.009 4.631 4.640 -0.000 0.000 0.224 78 D C 0.995 177.292 176.300 -0.005 0.000 1.157 78 D CA 0.179 54.177 54.000 -0.003 0.000 0.828 78 D CB 0.549 41.347 40.800 -0.002 0.000 0.974 78 D HN 0.467 nan 8.370 nan 0.000 0.498 79 K N 0.400 120.790 120.400 -0.017 0.000 2.211 79 K HA -0.107 4.213 4.320 -0.000 0.000 0.203 79 K C 1.226 177.806 176.600 -0.034 0.000 1.050 79 K CA 1.052 57.319 56.287 -0.034 0.000 0.945 79 K CB 0.153 32.623 32.500 -0.050 0.000 0.732 79 K HN -0.126 nan 8.250 nan 0.000 0.451 80 E N 1.291 121.497 120.200 0.009 0.000 2.112 80 E HA -0.077 4.273 4.350 -0.000 0.000 0.190 80 E C 1.850 178.517 176.600 0.112 0.000 0.979 80 E CA 0.959 57.405 56.400 0.076 0.000 0.814 80 E CB 0.074 29.843 29.700 0.114 0.000 0.762 80 E HN 0.389 nan 8.360 nan 0.000 0.460 81 K N 0.880 121.320 120.400 0.067 0.000 1.984 81 K HA -0.122 4.198 4.320 -0.000 0.000 0.209 81 K C 2.013 178.652 176.600 0.065 0.000 1.046 81 K CA 1.401 57.729 56.287 0.067 0.000 0.934 81 K CB -0.238 32.289 32.500 0.044 0.000 0.717 81 K HN 0.061 nan 8.250 nan 0.000 0.438 82 I N 1.141 121.734 120.570 0.037 0.000 2.208 82 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 82 I C 2.567 178.695 176.117 0.017 0.000 1.097 82 I CA 1.442 62.758 61.300 0.027 0.000 1.363 82 I CB -0.772 37.236 38.000 0.012 0.000 1.051 82 I HN 0.462 nan 8.210 nan 0.000 0.413 83 G N 0.642 109.432 108.800 -0.016 0.000 2.440 83 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 83 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 83 G C 1.881 176.811 174.900 0.050 0.000 1.154 83 G CA 0.925 45.976 45.100 -0.083 0.000 0.767 83 G HN 0.506 nan 8.290 nan 0.000 0.552 84 A N 0.779 123.723 122.820 0.207 0.000 1.883 84 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 84 A C 2.419 180.093 177.584 0.150 0.000 1.186 84 A CA 1.492 53.703 52.037 0.290 0.000 0.624 84 A CB -0.358 18.773 19.000 0.219 0.000 0.822 84 A HN 0.395 nan 8.150 nan 0.000 0.444 85 I N -0.983 119.643 120.570 0.094 0.000 2.353 85 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 85 I C 2.401 178.544 176.117 0.043 0.000 1.119 85 I CA 0.881 62.217 61.300 0.059 0.000 1.417 85 I CB -0.277 37.746 38.000 0.039 0.000 1.078 85 I HN 0.388 nan 8.210 nan 0.000 0.421 86 L N 0.506 121.749 121.223 0.034 0.000 2.012 86 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 86 L C 2.653 179.538 176.870 0.025 0.000 1.073 86 L CA 2.072 56.923 54.840 0.018 0.000 0.748 86 L CB -0.855 41.199 42.059 -0.009 0.000 0.891 86 L HN 0.168 nan 8.230 nan 0.000 0.431 87 S N -0.685 115.038 115.700 0.039 0.000 2.372 87 S HA -0.285 4.185 4.470 -0.000 0.000 0.227 87 S C 2.033 176.676 174.600 0.072 0.000 1.044 87 S CA 2.024 60.259 58.200 0.058 0.000 1.050 87 S CB -0.269 63.025 63.200 0.155 0.000 0.901 87 S HN 0.627 nan 8.310 nan 0.000 0.447 88 K N 0.262 120.708 120.400 0.075 0.000 2.167 88 K HA 0.012 4.332 4.320 -0.000 0.000 0.203 88 K C 2.284 178.924 176.600 0.068 0.000 1.052 88 K CA 1.153 57.481 56.287 0.069 0.000 0.956 88 K CB -0.139 32.397 32.500 0.060 0.000 0.735 88 K HN 0.525 nan 8.250 nan 0.000 0.451 89 E N 1.005 121.240 120.200 0.059 0.000 2.152 89 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 89 E C 1.124 177.781 176.600 0.095 0.000 0.983 89 E CA 1.109 57.545 56.400 0.060 0.000 0.818 89 E CB 0.472 30.194 29.700 0.036 0.000 0.758 89 E HN 0.179 nan 8.360 nan 0.000 0.467 90 V N -3.106 116.882 119.914 0.123 0.000 3.070 90 V HA 0.591 4.710 4.120 -0.000 0.000 0.345 90 V C 0.325 176.565 176.094 0.243 0.000 1.403 90 V CA 0.021 62.447 62.300 0.210 0.000 1.155 90 V CB -0.016 31.993 31.823 0.310 0.000 1.140 90 V HN 0.172 nan 8.190 nan 0.000 0.505 91 A N 0.505 123.421 122.820 0.160 0.000 2.511 91 A HA -0.268 4.052 4.320 -0.000 0.000 0.297 91 A C 0.463 178.172 177.584 0.209 0.000 1.476 91 A CA 1.833 53.967 52.037 0.161 0.000 0.757 91 A CB -1.744 17.347 19.000 0.152 0.000 1.072 91 A HN 1.043 nan 8.150 nan 0.000 0.413 92 K N 0.344 120.792 120.400 0.081 0.000 2.156 92 K HA 0.552 4.871 4.320 -0.000 0.000 0.254 92 K C 0.744 177.310 176.600 -0.057 0.000 0.950 92 K CA -0.039 56.177 56.287 -0.119 0.000 0.849 92 K CB 1.240 33.468 32.500 -0.453 0.000 1.100 92 K HN 0.865 nan 8.250 nan 0.000 0.434 93 G N 2.548 111.312 108.800 -0.060 0.000 2.321 93 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.237 93 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.237 93 G C 0.340 175.250 174.900 0.016 0.000 1.282 93 G CA 0.015 45.119 45.100 0.008 0.000 0.886 93 G HN 0.872 nan 8.290 nan 0.000 0.528 94 Y N 1.895 122.174 120.300 -0.034 0.000 2.081 94 Y HA -0.242 4.308 4.550 -0.000 0.000 0.280 94 Y C 2.741 178.620 175.900 -0.035 0.000 1.163 94 Y CA 2.352 60.434 58.100 -0.030 0.000 1.135 94 Y CB 0.009 38.460 38.460 -0.015 0.000 0.970 94 Y HN 0.572 nan 8.280 nan 0.000 0.498 95 K N -0.102 120.250 120.400 -0.081 0.000 2.097 95 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 95 K C 2.347 178.835 176.600 -0.185 0.000 1.049 95 K CA 1.694 57.876 56.287 -0.174 0.000 0.933 95 K CB -0.318 32.173 32.500 -0.014 0.000 0.717 95 K HN 0.495 nan 8.250 nan 0.000 0.442 96 S N 0.693 116.310 115.700 -0.138 0.000 2.406 96 S HA -0.011 4.459 4.470 -0.000 0.000 0.228 96 S C 2.260 176.753 174.600 -0.179 0.000 1.020 96 S CA 0.669 58.786 58.200 -0.139 0.000 0.965 96 S CB -0.087 63.030 63.200 -0.138 0.000 0.798 96 S HN 0.271 nan 8.310 nan 0.000 0.488 97 A N 1.803 124.494 122.820 -0.216 0.000 1.877 97 A HA 0.040 4.360 4.320 -0.000 0.000 0.216 97 A C 2.409 179.863 177.584 -0.217 0.000 1.186 97 A CA 1.773 53.686 52.037 -0.208 0.000 0.620 97 A CB -1.242 17.652 19.000 -0.176 0.000 0.822 97 A HN 0.453 nan 8.150 nan 0.000 0.443 98 V N -0.177 119.537 119.914 -0.334 0.000 2.407 98 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 98 V C 2.756 178.746 176.094 -0.172 0.000 1.055 98 V CA 2.256 64.381 62.300 -0.292 0.000 1.049 98 V CB -0.731 30.845 31.823 -0.412 0.000 0.662 98 V HN 0.555 nan 8.190 nan 0.000 0.455 99 S N -0.863 114.744 115.700 -0.155 0.000 2.399 99 S HA -0.237 4.233 4.470 -0.000 0.000 0.231 99 S C 2.010 176.567 174.600 -0.072 0.000 1.022 99 S CA 1.632 59.772 58.200 -0.099 0.000 0.983 99 S CB -0.237 62.912 63.200 -0.085 0.000 0.803 99 S HN 0.739 nan 8.310 nan 0.000 0.480 100 E N 0.722 120.881 120.200 -0.068 0.000 2.077 100 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 100 E C 1.892 178.475 176.600 -0.028 0.000 0.989 100 E CA 1.195 57.583 56.400 -0.020 0.000 0.800 100 E CB 0.003 29.702 29.700 -0.002 0.000 0.746 100 E HN 0.306 nan 8.360 nan 0.000 0.452 101 V N 0.610 120.494 119.914 -0.050 0.000 2.343 101 V HA -0.232 3.887 4.120 -0.000 0.000 0.247 101 V C 2.441 178.507 176.094 -0.046 0.000 1.051 101 V CA 1.381 63.655 62.300 -0.044 0.000 1.036 101 V CB -0.303 31.488 31.823 -0.053 0.000 0.654 101 V HN 0.200 nan 8.190 nan 0.000 0.451 102 V N 0.160 120.040 119.914 -0.055 0.000 2.343 102 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 102 V C 2.599 178.666 176.094 -0.046 0.000 1.051 102 V CA 2.274 64.544 62.300 -0.050 0.000 1.036 102 V CB -0.805 30.986 31.823 -0.054 0.000 0.654 102 V HN 0.478 nan 8.190 nan 0.000 0.451 103 R N 0.544 121.014 120.500 -0.051 0.000 2.096 103 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 103 R C 2.252 178.522 176.300 -0.050 0.000 1.127 103 R CA 2.208 58.273 56.100 -0.059 0.000 0.968 103 R CB -0.974 29.286 30.300 -0.067 0.000 0.861 103 R HN 0.539 nan 8.270 nan 0.000 0.440 104 T N 0.047 114.579 114.554 -0.037 0.000 2.777 104 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 104 T C 1.797 176.480 174.700 -0.029 0.000 1.040 104 T CA 1.358 63.440 62.100 -0.029 0.000 1.141 104 T CB -0.436 68.419 68.868 -0.021 0.000 0.868 104 T HN 0.416 nan 8.240 nan 0.000 0.444 105 A N 1.610 124.410 122.820 -0.034 0.000 1.898 105 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 105 A C 2.212 179.795 177.584 -0.001 0.000 1.181 105 A CA 1.548 53.567 52.037 -0.030 0.000 0.620 105 A CB -0.550 18.430 19.000 -0.033 0.000 0.819 105 A HN 0.549 nan 8.150 nan 0.000 0.442 106 E N -0.340 119.859 120.200 -0.002 0.000 2.058 106 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 106 E C 1.876 178.506 176.600 0.050 0.000 0.997 106 E CA 1.308 57.719 56.400 0.020 0.000 0.801 106 E CB -0.282 29.407 29.700 -0.019 0.000 0.746 106 E HN 0.682 nan 8.360 nan 0.000 0.450 107 I N 0.794 121.372 120.570 0.014 0.000 2.286 107 I HA -0.266 3.903 4.170 -0.000 0.000 0.248 107 I C 2.258 178.418 176.117 0.072 0.000 1.115 107 I CA 0.971 62.292 61.300 0.035 0.000 1.392 107 I CB -0.124 37.872 38.000 -0.008 0.000 1.065 107 I HN 0.134 nan 8.210 nan 0.000 0.418 108 I N 0.569 121.161 120.570 0.036 0.000 2.252 108 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 108 I C 2.022 178.141 176.117 0.002 0.000 1.102 108 I CA 1.671 62.983 61.300 0.019 0.000 1.385 108 I CB -0.508 37.477 38.000 -0.025 0.000 1.064 108 I HN 0.281 nan 8.210 nan 0.000 0.414 109 N N -0.202 118.525 118.700 0.044 0.000 2.120 109 N HA -0.239 4.501 4.740 -0.000 0.000 0.188 109 N C 1.949 177.516 175.510 0.094 0.000 1.024 109 N CA 1.058 54.159 53.050 0.085 0.000 0.852 109 N CB -0.152 38.438 38.487 0.171 0.000 1.003 109 N HN 0.256 nan 8.380 nan 0.000 0.424 110 Y N 1.255 121.563 120.300 0.013 0.000 2.242 110 Y HA -0.074 4.475 4.550 -0.000 0.000 0.291 110 Y C 2.246 178.145 175.900 -0.002 0.000 1.137 110 Y CA 1.181 59.288 58.100 0.012 0.000 1.181 110 Y CB -0.129 38.331 38.460 0.001 0.000 0.989 110 Y HN 0.044 nan 8.280 nan 0.000 0.527 111 A N -0.179 122.715 122.820 0.123 0.000 1.968 111 A HA -0.029 4.290 4.320 -0.000 0.000 0.217 111 A C 2.348 179.915 177.584 -0.027 0.000 1.169 111 A CA 1.354 53.428 52.037 0.061 0.000 0.638 111 A CB -1.214 17.834 19.000 0.080 0.000 0.812 111 A HN 0.512 nan 8.150 nan 0.000 0.446 112 A N -0.158 122.609 122.820 -0.089 0.000 1.858 112 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 112 A C 1.965 179.484 177.584 -0.109 0.000 1.190 112 A CA 1.691 53.629 52.037 -0.165 0.000 0.617 112 A CB -0.415 18.268 19.000 -0.529 0.000 0.827 112 A HN 0.406 nan 8.150 nan 0.000 0.443 113 E N -0.544 119.592 120.200 -0.107 0.000 2.107 113 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 113 E C 1.944 178.437 176.600 -0.179 0.000 0.982 113 E CA 1.393 57.733 56.400 -0.101 0.000 0.809 113 E CB -0.261 29.370 29.700 -0.115 0.000 0.756 113 E HN 0.747 nan 8.360 nan 0.000 0.459 114 E N 0.404 120.457 120.200 -0.244 0.000 2.047 114 E HA -0.089 4.260 4.350 -0.000 0.000 0.191 114 E C 2.064 178.576 176.600 -0.146 0.000 0.987 114 E CA 1.515 57.786 56.400 -0.216 0.000 0.799 114 E CB -0.621 28.973 29.700 -0.176 0.000 0.752 114 E HN 0.219 nan 8.360 nan 0.000 0.449 115 G N 0.565 109.303 108.800 -0.103 0.000 2.422 115 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.218 115 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.218 115 G C 1.394 176.171 174.900 -0.205 0.000 1.140 115 G CA 0.970 46.013 45.100 -0.096 0.000 0.775 115 G HN 0.392 nan 8.290 nan 0.000 0.545 116 L N -1.033 120.100 121.223 -0.150 0.000 2.362 116 L HA 0.252 4.592 4.340 -0.000 0.000 0.219 116 L C 1.818 178.477 176.870 -0.351 0.000 1.134 116 L CA 0.825 55.545 54.840 -0.200 0.000 0.807 116 L CB -0.482 41.566 42.059 -0.018 0.000 0.927 116 L HN 0.008 nan 8.230 nan 0.000 0.447 117 R N -0.086 120.247 120.500 -0.279 0.000 2.555 117 R HA 0.278 4.618 4.340 -0.000 0.000 0.272 117 R C 0.155 176.285 176.300 -0.282 0.000 1.089 117 R CA -0.416 55.541 56.100 -0.237 0.000 1.126 117 R CB -0.299 29.907 30.300 -0.157 0.000 1.250 117 R HN 0.277 nan 8.270 nan 0.000 0.551 118 M N 1.884 121.200 119.600 -0.473 0.000 2.327 118 M HA -0.057 4.423 4.480 -0.000 0.000 0.353 118 M C -0.172 175.976 176.300 -0.253 0.000 1.539 118 M CA 1.188 56.247 55.300 -0.402 0.000 1.039 118 M CB 0.230 32.435 32.600 -0.659 0.000 1.967 118 M HN 0.062 nan 8.290 nan 0.000 0.459 119 E N 2.330 122.445 120.200 -0.142 0.000 2.263 119 E HA 0.735 5.085 4.350 -0.000 0.000 0.264 119 E C -0.442 176.132 176.600 -0.043 0.000 0.923 119 E CA -0.749 55.601 56.400 -0.084 0.000 0.802 119 E CB 1.866 31.525 29.700 -0.068 0.000 1.228 119 E HN 0.845 nan 8.360 nan 0.000 0.417 120 G N 0.528 109.315 108.800 -0.021 0.000 3.013 120 G HA2 0.574 4.534 3.960 -0.000 0.000 0.278 120 G HA3 0.574 4.534 3.960 -0.000 0.000 0.278 120 G C -1.202 173.698 174.900 -0.000 0.000 1.353 120 G CA -0.597 44.502 45.100 -0.002 0.000 1.043 120 G HN 0.554 nan 8.290 nan 0.000 0.523 121 E N -1.593 118.611 120.200 0.007 0.000 2.367 121 E HA 0.578 4.928 4.350 -0.000 0.000 0.273 121 E C -1.671 174.934 176.600 0.009 0.000 0.903 121 E CA -0.959 55.445 56.400 0.006 0.000 0.764 121 E CB 2.519 32.221 29.700 0.003 0.000 1.252 121 E HN 0.235 nan 8.360 nan 0.000 0.446 122 V N 2.667 122.584 119.914 0.005 0.000 2.357 122 V HA 0.330 4.450 4.120 -0.000 0.000 0.284 122 V C -0.227 175.861 176.094 -0.010 0.000 1.018 122 V CA -0.685 61.615 62.300 0.000 0.000 0.841 122 V CB 0.708 32.532 31.823 0.003 0.000 0.991 122 V HN 0.550 nan 8.190 nan 0.000 0.437 123 L N 3.868 125.080 121.223 -0.018 0.000 2.334 123 L HA 0.622 4.962 4.340 -0.000 0.000 0.275 123 L C 0.090 176.941 176.870 -0.031 0.000 1.036 123 L CA -0.710 54.119 54.840 -0.017 0.000 0.807 123 L CB 1.603 43.654 42.059 -0.014 0.000 1.231 123 L HN 0.495 nan 8.230 nan 0.000 0.438 124 E N 1.747 121.937 120.200 -0.017 0.000 2.115 124 E HA 0.147 4.497 4.350 -0.000 0.000 0.282 124 E C 0.804 177.404 176.600 -0.000 0.000 0.987 124 E CA -0.161 56.227 56.400 -0.020 0.000 0.797 124 E CB 1.865 31.559 29.700 -0.009 0.000 1.086 124 E HN 0.816 nan 8.360 nan 0.000 0.397 125 G N 3.108 111.898 108.800 -0.017 0.000 2.442 125 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 125 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 125 G C 1.306 176.236 174.900 0.050 0.000 1.141 125 G CA 0.684 45.792 45.100 0.014 0.000 0.763 125 G HN 0.593 nan 8.290 nan 0.000 0.554 126 G N 0.170 108.983 108.800 0.020 0.000 2.653 126 G HA2 0.028 3.988 3.960 -0.000 0.000 0.212 126 G HA3 0.028 3.988 3.960 -0.000 0.000 0.212 126 G C 1.769 176.686 174.900 0.028 0.000 1.138 126 G CA 1.075 46.187 45.100 0.019 0.000 0.782 126 G HN 0.420 nan 8.290 nan 0.000 0.535 127 S N -0.752 114.981 115.700 0.055 0.000 2.446 127 S HA 0.121 4.591 4.470 -0.000 0.000 0.225 127 S C 1.557 176.212 174.600 0.092 0.000 1.016 127 S CA 0.125 58.362 58.200 0.061 0.000 0.943 127 S CB -0.086 63.158 63.200 0.074 0.000 0.786 127 S HN 0.461 nan 8.310 nan 0.000 0.508 128 F N 2.002 121.943 119.950 -0.015 0.000 2.500 128 F HA 0.257 4.784 4.527 -0.000 0.000 0.285 128 F C 0.426 176.219 175.800 -0.012 0.000 1.088 128 F CA 0.123 58.116 58.000 -0.012 0.000 1.432 128 F CB 0.643 39.636 39.000 -0.012 0.000 1.131 128 F HN 0.098 nan 8.300 nan 0.000 0.582 129 E N -0.834 119.423 120.200 0.096 0.000 2.335 129 E HA 0.502 4.851 4.350 -0.000 0.000 0.280 129 E C -0.010 176.603 176.600 0.022 0.000 0.918 129 E CA -0.259 56.154 56.400 0.023 0.000 0.765 129 E CB 1.482 31.243 29.700 0.101 0.000 1.218 129 E HN -0.006 nan 8.360 nan 0.000 0.425 130 A N 3.140 125.955 122.820 -0.008 0.000 1.948 130 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 130 A C 2.201 179.788 177.584 0.005 0.000 1.177 130 A CA 2.188 54.222 52.037 -0.005 0.000 0.636 130 A CB -0.887 18.105 19.000 -0.014 0.000 0.815 130 A HN 0.854 nan 8.150 nan 0.000 0.449 131 A N -1.090 121.737 122.820 0.012 0.000 2.125 131 A HA 0.057 4.377 4.320 -0.000 0.000 0.219 131 A C 1.857 179.451 177.584 0.016 0.000 1.156 131 A CA 1.635 53.681 52.037 0.014 0.000 0.671 131 A CB -0.350 18.661 19.000 0.019 0.000 0.794 131 A HN 0.396 nan 8.150 nan 0.000 0.459 132 S N -0.644 115.069 115.700 0.023 0.000 2.601 132 S HA 0.087 4.557 4.470 -0.000 0.000 0.244 132 S C 1.363 175.963 174.600 -0.001 0.000 1.001 132 S CA 0.124 58.333 58.200 0.014 0.000 0.984 132 S CB 0.188 63.407 63.200 0.030 0.000 0.842 132 S HN 0.816 nan 8.310 nan 0.000 0.474 133 K N 1.466 121.865 120.400 -0.002 0.000 2.152 133 K HA -0.009 4.311 4.320 -0.000 0.000 0.206 133 K C 1.049 177.631 176.600 -0.030 0.000 1.048 133 K CA 1.019 57.299 56.287 -0.012 0.000 0.933 133 K CB -0.107 32.388 32.500 -0.008 0.000 0.721 133 K HN -0.018 nan 8.250 nan 0.000 0.447 134 K N 1.436 121.816 120.400 -0.033 0.000 2.444 134 K HA 0.088 4.408 4.320 -0.000 0.000 0.193 134 K C 0.064 176.603 176.600 -0.102 0.000 1.024 134 K CA 0.250 56.506 56.287 -0.052 0.000 1.077 134 K CB 0.366 32.851 32.500 -0.026 0.000 0.833 134 K HN 0.221 nan 8.250 nan 0.000 0.517 135 K N 1.901 122.241 120.400 -0.100 0.000 2.211 135 K HA 0.305 4.625 4.320 -0.000 0.000 0.275 135 K C -0.295 176.193 176.600 -0.186 0.000 1.024 135 K CA -0.426 55.772 56.287 -0.150 0.000 0.887 135 K CB 0.614 33.065 32.500 -0.081 0.000 1.084 135 K HN 0.017 nan 8.250 nan 0.000 0.463 136 I N -0.161 120.215 120.570 -0.323 0.000 3.002 136 I HA 0.737 4.907 4.170 -0.000 0.000 0.310 136 I C -1.164 174.814 176.117 -0.232 0.000 1.087 136 I CA -1.193 59.946 61.300 -0.269 0.000 1.017 136 I CB 2.400 40.211 38.000 -0.315 0.000 1.226 136 I HN 0.542 nan 8.210 nan 0.000 0.443 137 A N 3.798 126.548 122.820 -0.116 0.000 2.311 137 A HA 0.696 5.015 4.320 -0.000 0.000 0.306 137 A C -0.862 176.719 177.584 -0.005 0.000 1.189 137 A CA -0.570 51.440 52.037 -0.045 0.000 0.791 137 A CB 1.345 20.327 19.000 -0.031 0.000 1.172 137 A HN 0.532 nan 8.150 nan 0.000 0.481 138 V N 4.030 123.973 119.914 0.049 0.000 2.334 138 V HA 0.280 4.400 4.120 -0.000 0.000 0.267 138 V C -0.156 175.970 176.094 0.055 0.000 1.040 138 V CA -0.320 62.022 62.300 0.069 0.000 0.866 138 V CB 0.920 32.824 31.823 0.135 0.000 1.019 138 V HN 0.599 nan 8.190 nan 0.000 0.468 139 V N 6.631 126.566 119.914 0.035 0.000 2.370 139 V HA 0.556 4.675 4.120 -0.000 0.000 0.279 139 V C 0.196 176.308 176.094 0.030 0.000 1.029 139 V CA -0.673 61.645 62.300 0.030 0.000 0.870 139 V CB 1.303 33.137 31.823 0.019 0.000 0.984 139 V HN 0.818 nan 8.190 nan 0.000 0.451 140 R N 3.398 123.919 120.500 0.036 0.000 2.740 140 R HA 0.622 4.961 4.340 -0.000 0.000 0.282 140 R C -0.517 175.810 176.300 0.045 0.000 0.969 140 R CA -1.070 55.055 56.100 0.041 0.000 0.918 140 R CB 1.965 32.295 30.300 0.051 0.000 1.175 140 R HN 0.500 nan 8.270 nan 0.000 0.464 141 R N 1.687 122.220 120.500 0.054 0.000 2.539 141 R HA 0.218 4.558 4.340 -0.000 0.000 0.275 141 R C -0.306 176.042 176.300 0.080 0.000 1.077 141 R CA 0.207 56.344 56.100 0.062 0.000 1.097 141 R CB 0.780 31.116 30.300 0.059 0.000 1.018 141 R HN 0.673 nan 8.270 nan 0.000 0.483 142 E N 2.132 122.370 120.200 0.063 0.000 2.383 142 E HA 0.366 4.716 4.350 -0.000 0.000 0.275 142 E C -2.473 174.155 176.600 0.048 0.000 0.918 142 E CA -1.923 54.508 56.400 0.051 0.000 0.764 142 E CB 3.180 32.901 29.700 0.036 0.000 1.252 142 E HN 0.317 nan 8.360 nan 0.000 0.449 143 P HA 0.006 nan 4.420 nan 0.000 0.276 143 P C 0.767 178.090 177.300 0.038 0.000 1.244 143 P CA -0.144 62.979 63.100 0.038 0.000 0.801 143 P CB 1.072 32.801 31.700 0.047 0.000 1.006 144 V N -1.615 118.320 119.914 0.036 0.000 3.052 144 V HA 0.348 4.468 4.120 -0.000 0.000 0.254 144 V C 1.176 177.302 176.094 0.054 0.000 1.100 144 V CA 1.440 63.778 62.300 0.063 0.000 1.112 144 V CB -1.164 30.730 31.823 0.119 0.000 0.738 144 V HN 0.882 nan 8.190 nan 0.000 0.469 145 G N 0.764 109.588 108.800 0.040 0.000 2.214 145 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.200 145 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.200 145 G C -0.833 174.075 174.900 0.014 0.000 1.126 145 G CA -0.179 44.939 45.100 0.029 0.000 1.284 145 G HN 0.774 nan 8.290 nan 0.000 0.493 146 L N 1.859 123.076 121.223 -0.010 0.000 2.264 146 L HA 0.793 5.133 4.340 -0.000 0.000 0.289 146 L C -0.059 176.808 176.870 -0.005 0.000 1.044 146 L CA -0.807 54.008 54.840 -0.041 0.000 0.807 146 L CB 1.368 43.361 42.059 -0.111 0.000 1.192 146 L HN 0.553 nan 8.230 nan 0.000 0.425 147 V N 6.407 126.327 119.914 0.009 0.000 2.398 147 V HA 0.360 4.480 4.120 -0.000 0.000 0.286 147 V C -0.301 175.842 176.094 0.082 0.000 1.026 147 V CA -0.665 61.682 62.300 0.078 0.000 0.868 147 V CB 1.568 33.400 31.823 0.015 0.000 0.982 147 V HN 0.696 nan 8.190 nan 0.000 0.443 148 L N 6.002 127.306 121.223 0.135 0.000 2.255 148 L HA 0.786 5.126 4.340 -0.000 0.000 0.289 148 L C 0.284 177.279 176.870 0.208 0.000 1.046 148 L CA -0.017 54.911 54.840 0.146 0.000 0.816 148 L CB 0.661 42.794 42.059 0.122 0.000 1.197 148 L HN 0.708 nan 8.230 nan 0.000 0.427 149 A N 6.736 129.687 122.820 0.218 0.000 2.305 149 A HA 0.805 5.125 4.320 -0.000 0.000 0.322 149 A C -0.635 177.160 177.584 0.352 0.000 1.187 149 A CA -0.461 51.739 52.037 0.271 0.000 0.825 149 A CB 0.428 19.562 19.000 0.224 0.000 1.164 149 A HN 0.711 nan 8.150 nan 0.000 0.498 150 I N 2.532 123.305 120.570 0.339 0.000 2.468 150 I HA 0.284 4.454 4.170 -0.000 0.000 0.285 150 I C 0.252 176.510 176.117 0.236 0.000 1.039 150 I CA -0.321 61.179 61.300 0.334 0.000 1.074 150 I CB 2.259 40.525 38.000 0.443 0.000 1.228 150 I HN 0.726 nan 8.210 nan 0.000 0.436 151 S N 6.953 122.823 115.700 0.283 0.000 2.690 151 S HA 0.720 5.190 4.470 -0.000 0.000 0.291 151 S C -2.699 171.961 174.600 0.100 0.000 1.138 151 S CA -1.403 56.909 58.200 0.187 0.000 1.013 151 S CB 1.872 65.264 63.200 0.320 0.000 1.053 151 S HN 0.358 nan 8.310 nan 0.000 0.539 152 P HA 0.287 nan 4.420 nan 0.000 0.283 152 P C 0.610 177.958 177.300 0.081 0.000 1.271 152 P CA -0.810 62.305 63.100 0.024 0.000 0.841 152 P CB 0.565 32.223 31.700 -0.069 0.000 1.122 153 F N 1.603 121.616 119.950 0.105 0.000 2.269 153 F HA -0.134 4.393 4.527 -0.000 0.000 0.301 153 F C 1.454 177.322 175.800 0.112 0.000 1.082 153 F CA 1.504 59.568 58.000 0.107 0.000 1.360 153 F CB -1.649 37.410 39.000 0.099 0.000 1.041 153 F HN 0.151 nan 8.300 nan 0.000 0.512 154 N N -0.758 117.475 118.700 -0.779 0.000 2.463 154 N HA -0.121 4.619 4.740 -0.000 0.000 0.181 154 N C -0.534 174.540 175.510 -0.727 0.000 1.078 154 N CA 0.660 53.369 53.050 -0.568 0.000 0.902 154 N CB -0.632 37.472 38.487 -0.639 0.000 0.970 154 N HN 0.551 nan 8.380 nan 0.000 0.451 155 Y N -0.223 120.051 120.300 -0.044 0.000 2.721 155 Y HA 0.323 4.873 4.550 -0.000 0.000 0.284 155 Y C -1.900 174.013 175.900 0.021 0.000 0.976 155 Y CA -1.451 56.634 58.100 -0.025 0.000 1.142 155 Y CB 1.397 39.824 38.460 -0.055 0.000 1.168 155 Y HN -0.050 nan 8.280 nan 0.000 0.615 156 P HA -0.156 nan 4.420 nan 0.000 0.219 156 P C 1.115 178.552 177.300 0.229 0.000 1.146 156 P CA 1.406 64.626 63.100 0.200 0.000 0.808 156 P CB 0.797 32.607 31.700 0.183 0.000 0.779 157 V N 0.094 120.099 119.914 0.152 0.000 2.521 157 V HA -0.043 4.077 4.120 -0.000 0.000 0.239 157 V C 2.689 178.817 176.094 0.057 0.000 1.053 157 V CA 1.385 63.748 62.300 0.105 0.000 1.073 157 V CB -1.467 30.403 31.823 0.078 0.000 0.746 157 V HN 0.129 nan 8.190 nan 0.000 0.476 158 N N 0.288 119.037 118.700 0.081 0.000 2.043 158 N HA -0.193 4.547 4.740 -0.000 0.000 0.193 158 N C 1.423 176.941 175.510 0.012 0.000 1.037 158 N CA 1.198 54.274 53.050 0.043 0.000 0.851 158 N CB -0.028 38.507 38.487 0.081 0.000 1.027 158 N HN 0.248 nan 8.380 nan 0.000 0.422 159 L N 0.482 121.739 121.223 0.057 0.000 2.675 159 L HA 0.166 4.506 4.340 -0.000 0.000 0.239 159 L C 1.397 178.286 176.870 0.033 0.000 1.151 159 L CA 0.328 55.185 54.840 0.028 0.000 0.905 159 L CB -0.515 41.573 42.059 0.049 0.000 1.057 159 L HN 0.248 nan 8.230 nan 0.000 0.435 160 A N -1.277 121.532 122.820 -0.018 0.000 1.944 160 A HA 0.313 4.632 4.320 -0.000 0.000 0.209 160 A C 2.248 179.743 177.584 -0.149 0.000 1.328 160 A CA 0.647 52.572 52.037 -0.187 0.000 0.693 160 A CB -0.954 17.747 19.000 -0.498 0.000 0.994 160 A HN 0.322 nan 8.150 nan 0.000 0.485 161 G N 0.773 109.527 108.800 -0.077 0.000 2.469 161 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.220 161 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.220 161 G C 1.829 176.737 174.900 0.014 0.000 1.136 161 G CA 1.952 47.050 45.100 -0.003 0.000 0.759 161 G HN 0.920 nan 8.290 nan 0.000 0.562 162 S N -0.176 115.525 115.700 0.001 0.000 2.500 162 S HA 0.036 4.505 4.470 -0.000 0.000 0.239 162 S C 1.903 176.529 174.600 0.044 0.000 0.989 162 S CA 1.461 59.671 58.200 0.018 0.000 0.951 162 S CB -0.029 63.166 63.200 -0.007 0.000 0.759 162 S HN 0.536 nan 8.310 nan 0.000 0.523 163 K N 0.343 120.765 120.400 0.036 0.000 2.286 163 K HA 0.391 4.711 4.320 -0.000 0.000 0.203 163 K C 1.918 178.538 176.600 0.033 0.000 1.078 163 K CA 0.470 56.787 56.287 0.050 0.000 0.957 163 K CB -0.193 32.352 32.500 0.076 0.000 1.018 163 K HN 0.251 nan 8.250 nan 0.000 0.484 164 I N 1.990 122.569 120.570 0.016 0.000 2.099 164 I HA -0.308 3.861 4.170 -0.000 0.000 0.239 164 I C 2.598 178.763 176.117 0.081 0.000 1.066 164 I CA 1.583 62.897 61.300 0.023 0.000 1.324 164 I CB -0.424 37.562 38.000 -0.023 0.000 1.037 164 I HN 0.154 nan 8.210 nan 0.000 0.401 165 A N 1.005 123.894 122.820 0.115 0.000 1.877 165 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 165 A C 0.095 177.743 177.584 0.106 0.000 1.186 165 A CA 1.823 53.941 52.037 0.133 0.000 0.620 165 A CB -1.987 17.076 19.000 0.106 0.000 0.822 165 A HN 0.279 nan 8.150 nan 0.000 0.443 166 P HA -0.096 nan 4.420 nan 0.000 0.216 166 P C 1.683 179.014 177.300 0.052 0.000 1.150 166 P CA 1.841 64.979 63.100 0.064 0.000 0.837 166 P CB -0.066 31.668 31.700 0.056 0.000 0.786 167 A N -0.666 122.176 122.820 0.037 0.000 1.873 167 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 167 A C 2.188 179.840 177.584 0.113 0.000 1.186 167 A CA 1.319 53.365 52.037 0.015 0.000 0.616 167 A CB -1.587 17.400 19.000 -0.022 0.000 0.823 167 A HN 0.091 nan 8.150 nan 0.000 0.442 168 L N -0.977 120.350 121.223 0.173 0.000 2.056 168 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 168 L C 2.474 179.603 176.870 0.431 0.000 1.078 168 L CA 1.075 56.130 54.840 0.358 0.000 0.749 168 L CB -0.470 41.784 42.059 0.325 0.000 0.901 168 L HN 0.430 nan 8.230 nan 0.000 0.433 169 I N 0.460 121.187 120.570 0.261 0.000 2.335 169 I HA -0.236 3.934 4.170 -0.000 0.000 0.251 169 I C 2.354 178.584 176.117 0.189 0.000 1.129 169 I CA 1.388 62.806 61.300 0.196 0.000 1.402 169 I CB -0.306 37.777 38.000 0.139 0.000 1.069 169 I HN 0.122 nan 8.210 nan 0.000 0.424 170 A N -0.459 122.468 122.820 0.178 0.000 2.206 170 A HA 0.394 4.714 4.320 -0.000 0.000 0.211 170 A C 1.933 179.565 177.584 0.080 0.000 1.158 170 A CA 0.753 52.892 52.037 0.169 0.000 0.761 170 A CB -0.877 18.187 19.000 0.107 0.000 0.801 170 A HN 0.846 nan 8.150 nan 0.000 0.473 171 G N -1.146 107.713 108.800 0.099 0.000 2.179 171 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.220 171 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.220 171 G C -0.037 175.049 174.900 0.312 0.000 0.990 171 G CA -0.011 45.126 45.100 0.062 0.000 0.646 171 G HN 0.472 nan 8.290 nan 0.000 0.517 172 N N 0.208 119.064 118.700 0.260 0.000 2.445 172 N HA 0.538 5.278 4.740 -0.000 0.000 0.264 172 N C 0.581 176.169 175.510 0.130 0.000 1.227 172 N CA 0.559 53.701 53.050 0.153 0.000 0.963 172 N CB 2.003 40.517 38.487 0.044 0.000 1.188 172 N HN 0.728 nan 8.380 nan 0.000 0.491 173 V N -1.368 118.541 119.914 -0.008 0.000 2.850 173 V HA 0.608 4.727 4.120 -0.000 0.000 0.315 173 V C -0.033 175.985 176.094 -0.127 0.000 1.064 173 V CA -0.830 61.370 62.300 -0.166 0.000 0.979 173 V CB 1.809 33.527 31.823 -0.175 0.000 1.039 173 V HN 0.376 nan 8.190 nan 0.000 0.452 174 I N 1.741 122.203 120.570 -0.181 0.000 2.693 174 I HA 0.812 4.981 4.170 -0.000 0.000 0.303 174 I C 0.099 176.086 176.117 -0.218 0.000 1.025 174 I CA -0.639 60.569 61.300 -0.154 0.000 1.086 174 I CB 1.895 39.815 38.000 -0.133 0.000 1.268 174 I HN 1.023 nan 8.210 nan 0.000 0.440 175 A N 5.697 128.447 122.820 -0.116 0.000 2.410 175 A HA 0.556 4.876 4.320 -0.000 0.000 0.289 175 A C -1.315 176.265 177.584 -0.006 0.000 1.200 175 A CA -0.404 51.579 52.037 -0.090 0.000 0.751 175 A CB 0.679 19.758 19.000 0.132 0.000 1.161 175 A HN 0.431 nan 8.150 nan 0.000 0.459 176 F N 3.234 123.006 119.950 -0.296 0.000 2.404 176 F HA 0.701 5.228 4.527 -0.000 0.000 0.354 176 F C -0.087 175.677 175.800 -0.060 0.000 1.122 176 F CA -1.306 56.602 58.000 -0.152 0.000 1.080 176 F CB 1.565 40.455 39.000 -0.184 0.000 1.131 176 F HN 0.388 nan 8.300 nan 0.000 0.471 177 K N 9.374 129.620 120.400 -0.256 0.000 2.404 177 K HA 0.514 4.834 4.320 -0.000 0.000 0.257 177 K C -3.053 173.286 176.600 -0.435 0.000 1.026 177 K CA -2.451 53.629 56.287 -0.345 0.000 0.951 177 K CB 0.972 33.441 32.500 -0.052 0.000 1.203 177 K HN 0.314 nan 8.250 nan 0.000 0.446 178 P HA 0.344 nan 4.420 nan 0.000 0.279 178 P C -2.696 174.572 177.300 -0.054 0.000 1.276 178 P CA -1.885 61.030 63.100 -0.308 0.000 0.801 178 P CB 0.425 31.928 31.700 -0.329 0.000 1.127 179 P HA 0.051 nan 4.420 nan 0.000 0.274 179 P C 0.806 178.147 177.300 0.069 0.000 1.231 179 P CA 0.171 63.335 63.100 0.107 0.000 0.790 179 P CB 0.306 32.117 31.700 0.187 0.000 0.951 180 T N 0.409 115.000 114.554 0.062 0.000 2.622 180 T HA -0.184 4.166 4.350 -0.000 0.000 0.266 180 T C 0.998 175.727 174.700 0.047 0.000 1.047 180 T CA 1.541 63.665 62.100 0.039 0.000 1.159 180 T CB -0.588 68.303 68.868 0.038 0.000 0.863 180 T HN 0.437 nan 8.240 nan 0.000 0.422 181 Q N 1.112 120.950 119.800 0.063 0.000 2.431 181 Q HA 0.411 4.750 4.340 -0.000 0.000 0.234 181 Q C 0.589 176.657 176.000 0.114 0.000 1.203 181 Q CA 0.418 56.260 55.803 0.064 0.000 0.902 181 Q CB -0.440 28.311 28.738 0.022 0.000 1.455 181 Q HN 0.533 nan 8.270 nan 0.000 0.515 182 G N 1.258 110.106 108.800 0.080 0.000 2.559 182 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.202 182 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.202 182 G C 0.929 175.864 174.900 0.057 0.000 0.992 182 G CA 0.120 45.277 45.100 0.096 0.000 0.764 182 G HN 0.447 nan 8.290 nan 0.000 0.525 183 S N 0.085 115.793 115.700 0.013 0.000 2.423 183 S HA 0.128 4.598 4.470 -0.000 0.000 0.231 183 S C 2.297 176.857 174.600 -0.066 0.000 1.014 183 S CA 1.070 59.255 58.200 -0.025 0.000 0.965 183 S CB -0.130 63.049 63.200 -0.035 0.000 0.785 183 S HN 0.499 nan 8.310 nan 0.000 0.495 184 I N 0.959 121.442 120.570 -0.146 0.000 2.202 184 I HA -0.135 4.035 4.170 -0.000 0.000 0.242 184 I C 2.314 178.304 176.117 -0.211 0.000 1.091 184 I CA 0.860 61.936 61.300 -0.372 0.000 1.368 184 I CB -0.393 37.302 38.000 -0.509 0.000 1.058 184 I HN 0.199 nan 8.210 nan 0.000 0.410 185 S N 0.849 116.507 115.700 -0.070 0.000 2.382 185 S HA -0.129 4.341 4.470 -0.000 0.000 0.228 185 S C 2.099 176.775 174.600 0.127 0.000 1.027 185 S CA 1.353 59.567 58.200 0.024 0.000 0.991 185 S CB -0.676 62.556 63.200 0.054 0.000 0.823 185 S HN 0.649 nan 8.310 nan 0.000 0.469 186 G N 1.639 110.543 108.800 0.174 0.000 2.418 186 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.217 186 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.217 186 G C 1.273 176.419 174.900 0.409 0.000 1.158 186 G CA 0.522 45.851 45.100 0.383 0.000 0.771 186 G HN 0.458 nan 8.290 nan 0.000 0.545 187 L N 0.017 121.377 121.223 0.229 0.000 2.291 187 L HA 0.113 4.453 4.340 -0.000 0.000 0.214 187 L C 2.780 179.840 176.870 0.316 0.000 1.120 187 L CA 0.095 55.123 54.840 0.314 0.000 0.799 187 L CB -0.271 41.936 42.059 0.248 0.000 0.925 187 L HN 0.184 nan 8.230 nan 0.000 0.446 188 L N -0.607 120.727 121.223 0.185 0.000 2.056 188 L HA -0.222 4.117 4.340 -0.000 0.000 0.207 188 L C 2.565 179.549 176.870 0.189 0.000 1.078 188 L CA 0.801 55.734 54.840 0.156 0.000 0.749 188 L CB -0.415 41.693 42.059 0.081 0.000 0.901 188 L HN 0.268 nan 8.230 nan 0.000 0.433 189 L N 0.478 121.836 121.223 0.225 0.000 2.046 189 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 189 L C 2.641 179.686 176.870 0.291 0.000 1.077 189 L CA 1.998 56.966 54.840 0.214 0.000 0.747 189 L CB -0.767 41.442 42.059 0.250 0.000 0.896 189 L HN 0.144 nan 8.230 nan 0.000 0.432 190 A N -0.789 122.301 122.820 0.449 0.000 1.948 190 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 190 A C 2.172 179.936 177.584 0.300 0.000 1.177 190 A CA 1.956 54.300 52.037 0.511 0.000 0.636 190 A CB -0.697 18.720 19.000 0.695 0.000 0.815 190 A HN 0.642 nan 8.150 nan 0.000 0.449 191 E N -0.448 119.973 120.200 0.368 0.000 2.070 191 E HA -0.187 4.163 4.350 -0.000 0.000 0.197 191 E C 2.355 179.005 176.600 0.083 0.000 1.004 191 E CA 1.131 57.711 56.400 0.300 0.000 0.805 191 E CB -0.319 29.492 29.700 0.185 0.000 0.744 191 E HN 0.647 nan 8.360 nan 0.000 0.451 192 A N 0.503 123.316 122.820 -0.011 0.000 1.908 192 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 192 A C 1.907 179.318 177.584 -0.288 0.000 1.181 192 A CA 1.364 53.298 52.037 -0.170 0.000 0.627 192 A CB -0.828 18.004 19.000 -0.280 0.000 0.818 192 A HN 0.224 nan 8.150 nan 0.000 0.445 193 F N -0.105 119.649 119.950 -0.326 0.000 2.325 193 F HA 0.003 4.530 4.527 -0.000 0.000 0.299 193 F C 2.678 178.277 175.800 -0.334 0.000 1.090 193 F CA 0.781 58.521 58.000 -0.433 0.000 1.392 193 F CB -0.240 38.185 39.000 -0.958 0.000 1.053 193 F HN 0.273 nan 8.300 nan 0.000 0.521 194 A N -0.060 122.608 122.820 -0.254 0.000 1.855 194 A HA -0.216 4.104 4.320 -0.000 0.000 0.215 194 A C 2.147 179.710 177.584 -0.035 0.000 1.191 194 A CA 1.679 53.498 52.037 -0.363 0.000 0.613 194 A CB -0.898 17.815 19.000 -0.478 0.000 0.829 194 A HN 0.390 nan 8.150 nan 0.000 0.442 195 E N -0.019 120.187 120.200 0.010 0.000 2.153 195 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 195 E C 1.938 178.566 176.600 0.047 0.000 0.988 195 E CA 0.975 57.404 56.400 0.047 0.000 0.811 195 E CB -0.241 29.478 29.700 0.032 0.000 0.746 195 E HN 0.522 nan 8.360 nan 0.000 0.466 196 A N 0.343 123.173 122.820 0.018 0.000 2.121 196 A HA 0.043 4.363 4.320 -0.000 0.000 0.218 196 A C 1.845 179.547 177.584 0.197 0.000 1.154 196 A CA 1.244 53.326 52.037 0.075 0.000 0.679 196 A CB -0.736 18.276 19.000 0.021 0.000 0.795 196 A HN 0.536 nan 8.150 nan 0.000 0.458 197 G N -1.805 107.091 108.800 0.160 0.000 2.160 197 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.244 197 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.244 197 G C -0.126 174.887 174.900 0.189 0.000 1.022 197 G CA 0.170 45.395 45.100 0.209 0.000 0.741 197 G HN 0.378 nan 8.290 nan 0.000 0.508 198 L N 0.731 121.942 121.223 -0.019 0.000 2.483 198 L HA 0.388 4.727 4.340 -0.000 0.000 0.276 198 L C -1.195 175.561 176.870 -0.189 0.000 1.213 198 L CA -1.047 53.530 54.840 -0.438 0.000 0.843 198 L CB -0.061 41.746 42.059 -0.419 0.000 1.107 198 L HN -0.019 nan 8.230 nan 0.000 0.487 199 P HA 0.017 nan 4.420 nan 0.000 0.266 199 P C -0.818 176.431 177.300 -0.085 0.000 1.186 199 P CA -0.121 62.953 63.100 -0.044 0.000 0.767 199 P CB 0.395 32.115 31.700 0.035 0.000 0.820 200 A N 2.879 125.669 122.820 -0.051 0.000 2.540 200 A HA 0.396 4.716 4.320 -0.000 0.000 0.239 200 A C 1.633 179.123 177.584 -0.157 0.000 1.061 200 A CA 0.842 52.814 52.037 -0.109 0.000 0.758 200 A CB -1.225 17.717 19.000 -0.096 0.000 0.991 200 A HN 0.892 nan 8.150 nan 0.000 0.502 201 G N 0.819 109.487 108.800 -0.220 0.000 2.268 201 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.240 201 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.240 201 G C 0.989 175.735 174.900 -0.256 0.000 1.010 201 G CA 0.654 45.613 45.100 -0.235 0.000 0.618 201 G HN 1.259 nan 8.290 nan 0.000 0.516 202 V N -0.230 119.500 119.914 -0.307 0.000 2.358 202 V HA 0.285 4.404 4.120 -0.000 0.000 0.246 202 V C 1.157 177.032 176.094 -0.365 0.000 1.047 202 V CA 2.127 64.118 62.300 -0.515 0.000 1.035 202 V CB -0.281 30.967 31.823 -0.958 0.000 0.658 202 V HN 0.545 nan 8.190 nan 0.000 0.452 203 F N 1.077 120.810 119.950 -0.361 0.000 2.507 203 F HA 0.598 5.125 4.527 -0.000 0.000 0.325 203 F C -0.414 175.300 175.800 -0.144 0.000 1.116 203 F CA -0.828 56.995 58.000 -0.295 0.000 0.930 203 F CB 1.237 40.004 39.000 -0.388 0.000 1.146 203 F HN 0.011 nan 8.300 nan 0.000 0.447 204 N N 2.350 120.509 118.700 -0.902 0.000 2.494 204 N HA 0.382 5.122 4.740 -0.000 0.000 0.270 204 N C -1.545 173.576 175.510 -0.648 0.000 1.285 204 N CA -0.671 52.026 53.050 -0.588 0.000 0.812 204 N CB 2.346 40.608 38.487 -0.375 0.000 1.557 204 N HN 0.624 nan 8.380 nan 0.000 0.487 205 T N -1.897 112.461 114.554 -0.327 0.000 2.924 205 T HA 0.792 5.142 4.350 -0.000 0.000 0.291 205 T C -0.323 174.270 174.700 -0.179 0.000 1.045 205 T CA -0.620 61.347 62.100 -0.222 0.000 1.015 205 T CB 1.252 70.100 68.868 -0.033 0.000 1.103 205 T HN 0.367 nan 8.240 nan 0.000 0.496 206 I N 2.104 122.554 120.570 -0.201 0.000 2.569 206 I HA 0.488 4.657 4.170 -0.000 0.000 0.290 206 I C -0.251 175.782 176.117 -0.141 0.000 1.088 206 I CA -0.794 60.414 61.300 -0.154 0.000 1.047 206 I CB 2.583 40.491 38.000 -0.153 0.000 1.237 206 I HN 1.033 nan 8.210 nan 0.000 0.421 207 T N 1.556 116.061 114.554 -0.081 0.000 2.893 207 T HA 0.958 5.308 4.350 -0.000 0.000 0.291 207 T C -0.315 174.367 174.700 -0.030 0.000 1.028 207 T CA -0.865 61.199 62.100 -0.059 0.000 0.995 207 T CB 2.388 71.239 68.868 -0.028 0.000 1.051 207 T HN 1.100 nan 8.240 nan 0.000 0.470 208 G N 0.625 109.415 108.800 -0.017 0.000 2.350 208 G HA2 0.404 4.363 3.960 -0.000 0.000 0.305 208 G HA3 0.404 4.363 3.960 -0.000 0.000 0.305 208 G C -1.467 173.439 174.900 0.010 0.000 1.479 208 G CA -1.311 43.787 45.100 -0.002 0.000 0.949 208 G HN 0.783 nan 8.290 nan 0.000 0.651 209 R N 0.398 120.908 120.500 0.016 0.000 2.421 209 R HA 0.473 4.812 4.340 -0.000 0.000 0.305 209 R C 1.751 178.071 176.300 0.034 0.000 1.039 209 R CA 0.780 56.895 56.100 0.026 0.000 1.003 209 R CB 0.603 30.917 30.300 0.023 0.000 0.959 209 R HN 1.047 nan 8.270 nan 0.000 0.427 210 G N 1.621 110.448 108.800 0.046 0.000 2.501 210 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.220 210 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.220 210 G C 0.794 175.721 174.900 0.045 0.000 1.114 210 G CA 0.941 46.075 45.100 0.057 0.000 0.757 210 G HN 0.688 nan 8.290 nan 0.000 0.559 211 S N -1.248 114.473 115.700 0.035 0.000 2.556 211 S HA 0.275 4.745 4.470 -0.000 0.000 0.216 211 S C 1.366 175.980 174.600 0.024 0.000 0.970 211 S CA 0.360 58.576 58.200 0.026 0.000 0.912 211 S CB 0.475 63.687 63.200 0.020 0.000 0.790 211 S HN 0.489 nan 8.310 nan 0.000 0.504 212 E N 0.624 120.839 120.200 0.026 0.000 2.414 212 E HA 0.328 4.678 4.350 -0.000 0.000 0.208 212 E C 1.409 178.025 176.600 0.027 0.000 0.820 212 E CA 0.561 56.972 56.400 0.018 0.000 1.143 212 E CB 0.528 30.233 29.700 0.008 0.000 1.150 212 E HN 0.730 nan 8.360 nan 0.000 0.540 213 I N -4.388 116.211 120.570 0.047 0.000 4.557 213 I HA 0.437 4.607 4.170 -0.000 0.000 0.333 213 I C 1.743 177.937 176.117 0.128 0.000 1.332 213 I CA -0.031 61.322 61.300 0.088 0.000 1.240 213 I CB 0.442 38.477 38.000 0.059 0.000 1.312 213 I HN -0.019 nan 8.210 nan 0.000 0.457 214 G N 2.255 111.106 108.800 0.084 0.000 2.553 214 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 214 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 214 G C 1.033 175.977 174.900 0.072 0.000 1.195 214 G CA 1.882 47.025 45.100 0.072 0.000 0.779 214 G HN 0.378 nan 8.290 nan 0.000 0.577 215 D N -0.835 119.606 120.400 0.068 0.000 2.144 215 D HA -0.102 4.537 4.640 -0.000 0.000 0.199 215 D C 1.950 178.304 176.300 0.090 0.000 0.984 215 D CA 0.761 54.793 54.000 0.054 0.000 0.834 215 D CB -0.384 40.444 40.800 0.047 0.000 0.955 215 D HN 0.392 nan 8.370 nan 0.000 0.465 216 Y N 1.834 122.160 120.300 0.043 0.000 2.097 216 Y HA -0.204 4.346 4.550 -0.000 0.000 0.282 216 Y C 2.237 178.228 175.900 0.151 0.000 1.152 216 Y CA 1.611 59.758 58.100 0.079 0.000 1.136 216 Y CB -0.436 38.065 38.460 0.068 0.000 0.975 216 Y HN 0.048 nan 8.280 nan 0.000 0.498 217 I N -2.614 118.068 120.570 0.188 0.000 2.454 217 I HA -0.149 4.021 4.170 -0.000 0.000 0.254 217 I C 1.713 177.917 176.117 0.145 0.000 1.156 217 I CA 1.382 62.811 61.300 0.215 0.000 1.433 217 I CB -0.813 37.313 38.000 0.210 0.000 1.082 217 I HN 0.053 nan 8.210 nan 0.000 0.432 218 V N 1.438 121.384 119.914 0.054 0.000 2.535 218 V HA -0.114 4.005 4.120 -0.000 0.000 0.246 218 V C 2.383 178.450 176.094 -0.045 0.000 1.045 218 V CA 1.719 64.018 62.300 -0.002 0.000 1.058 218 V CB -0.641 31.162 31.823 -0.034 0.000 0.689 218 V HN 0.417 nan 8.190 nan 0.000 0.461 219 E N -1.253 118.906 120.200 -0.069 0.000 2.358 219 E HA -0.088 4.262 4.350 -0.000 0.000 0.195 219 E C 0.906 177.420 176.600 -0.143 0.000 1.010 219 E CA -0.110 56.227 56.400 -0.105 0.000 0.856 219 E CB -0.021 29.616 29.700 -0.105 0.000 0.795 219 E HN 0.541 nan 8.360 nan 0.000 0.504 220 H N 1.754 120.665 119.070 -0.264 0.000 3.070 220 H HA -0.044 4.512 4.556 -0.000 0.000 0.313 220 H C 0.915 176.111 175.328 -0.220 0.000 0.997 220 H CA 0.591 56.480 56.048 -0.266 0.000 1.438 220 H CB 0.769 30.430 29.762 -0.167 0.000 1.455 220 H HN 0.094 nan 8.280 nan 0.000 0.575 221 Q N 3.825 123.553 119.800 -0.120 0.000 2.541 221 Q HA -0.021 4.319 4.340 -0.000 0.000 0.215 221 Q C 1.748 177.753 176.000 0.008 0.000 0.977 221 Q CA 0.766 56.535 55.803 -0.057 0.000 0.934 221 Q CB 0.058 28.738 28.738 -0.096 0.000 0.988 221 Q HN 0.698 nan 8.270 nan 0.000 0.521 222 A N 0.024 122.928 122.820 0.141 0.000 2.016 222 A HA 0.035 4.355 4.320 -0.000 0.000 0.217 222 A C 1.128 178.560 177.584 -0.254 0.000 1.162 222 A CA 0.105 52.098 52.037 -0.073 0.000 0.662 222 A CB 0.215 19.109 19.000 -0.175 0.000 0.812 222 A HN 0.132 nan 8.150 nan 0.000 0.450 223 V N 1.716 121.417 119.914 -0.354 0.000 2.521 223 V HA 0.006 4.126 4.120 -0.000 0.000 0.286 223 V C 0.624 176.647 176.094 -0.118 0.000 1.034 223 V CA 0.539 62.659 62.300 -0.300 0.000 1.045 223 V CB 0.540 32.186 31.823 -0.295 0.000 0.974 223 V HN 0.590 nan 8.190 nan 0.000 0.480 224 N N 3.023 121.698 118.700 -0.042 0.000 2.322 224 N HA 0.256 4.996 4.740 -0.000 0.000 0.181 224 N C -0.489 175.101 175.510 0.134 0.000 1.088 224 N CA 0.164 53.234 53.050 0.033 0.000 0.885 224 N CB 0.519 39.039 38.487 0.054 0.000 1.013 224 N HN 0.587 nan 8.380 nan 0.000 0.472 225 F N 0.528 120.454 119.950 -0.040 0.000 2.628 225 F HA 0.493 5.019 4.527 -0.000 0.000 0.309 225 F C -1.957 173.847 175.800 0.006 0.000 1.108 225 F CA -1.118 56.879 58.000 -0.006 0.000 0.971 225 F CB 1.344 40.353 39.000 0.015 0.000 1.279 225 F HN -0.279 nan 8.300 nan 0.000 0.441 226 I N 4.501 125.053 120.570 -0.031 0.000 2.410 226 I HA 0.329 4.499 4.170 -0.000 0.000 0.286 226 I C -1.011 175.229 176.117 0.206 0.000 1.009 226 I CA -0.492 60.874 61.300 0.111 0.000 1.111 226 I CB 1.868 39.859 38.000 -0.014 0.000 1.262 226 I HN 0.554 nan 8.210 nan 0.000 0.443 227 N N 6.521 125.458 118.700 0.395 0.000 2.476 227 N HA 0.524 5.263 4.740 -0.000 0.000 0.257 227 N C -1.509 174.218 175.510 0.363 0.000 0.970 227 N CA -0.464 52.832 53.050 0.410 0.000 0.938 227 N CB 1.167 39.892 38.487 0.397 0.000 1.144 227 N HN 0.467 nan 8.380 nan 0.000 0.500 228 F N 2.305 122.349 119.950 0.156 0.000 2.565 228 F HA 0.569 5.096 4.527 -0.000 0.000 0.313 228 F C -1.206 174.673 175.800 0.132 0.000 1.091 228 F CA -0.477 57.603 58.000 0.134 0.000 0.915 228 F CB 1.882 40.940 39.000 0.097 0.000 1.208 228 F HN 0.185 nan 8.300 nan 0.000 0.453 229 S N 3.353 118.529 115.700 -0.873 0.000 2.659 229 S HA 0.869 5.339 4.470 -0.000 0.000 0.312 229 S C -0.222 173.662 174.600 -1.193 0.000 1.114 229 S CA -0.238 57.545 58.200 -0.695 0.000 1.063 229 S CB 1.178 64.238 63.200 -0.234 0.000 0.996 229 S HN 1.225 nan 8.310 nan 0.000 0.478 230 G N 1.545 109.815 108.800 -0.883 0.000 2.364 230 G HA2 0.486 4.446 3.960 -0.000 0.000 0.286 230 G HA3 0.486 4.446 3.960 -0.000 0.000 0.286 230 G C -0.768 174.169 174.900 0.062 0.000 1.241 230 G CA -0.339 44.541 45.100 -0.367 0.000 0.887 230 G HN 0.854 nan 8.290 nan 0.000 0.484 231 S N -0.681 115.131 115.700 0.188 0.000 2.585 231 S HA 0.403 4.873 4.470 -0.000 0.000 0.273 231 S C 1.337 176.061 174.600 0.206 0.000 1.339 231 S CA 0.956 59.228 58.200 0.120 0.000 1.028 231 S CB 1.286 64.519 63.200 0.055 0.000 0.906 231 S HN 0.727 nan 8.310 nan 0.000 0.528 232 T N 2.640 117.294 114.554 0.166 0.000 2.759 232 T HA -0.024 4.325 4.350 -0.000 0.000 0.269 232 T C 2.078 176.841 174.700 0.105 0.000 1.042 232 T CA 1.692 63.895 62.100 0.172 0.000 1.140 232 T CB -1.130 67.870 68.868 0.220 0.000 0.864 232 T HN 0.868 nan 8.240 nan 0.000 0.455 233 G N 2.314 111.161 108.800 0.079 0.000 2.514 233 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 233 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 233 G C 1.408 176.312 174.900 0.007 0.000 1.198 233 G CA 0.763 45.883 45.100 0.033 0.000 0.780 233 G HN 0.395 nan 8.290 nan 0.000 0.565 234 I N 2.053 122.635 120.570 0.020 0.000 2.286 234 I HA -0.082 4.088 4.170 -0.000 0.000 0.248 234 I C 3.026 179.005 176.117 -0.231 0.000 1.115 234 I CA 1.153 62.403 61.300 -0.083 0.000 1.392 234 I CB -1.705 36.283 38.000 -0.020 0.000 1.065 234 I HN 0.237 nan 8.210 nan 0.000 0.418 235 G N 0.837 109.586 108.800 -0.085 0.000 2.446 235 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.217 235 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.217 235 G C 1.506 176.355 174.900 -0.086 0.000 1.168 235 G CA 0.363 45.412 45.100 -0.084 0.000 0.771 235 G HN 0.374 nan 8.290 nan 0.000 0.551 236 E N 0.256 120.434 120.200 -0.037 0.000 2.085 236 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 236 E C 2.576 179.134 176.600 -0.069 0.000 0.994 236 E CA 0.523 56.899 56.400 -0.040 0.000 0.801 236 E CB -0.258 29.427 29.700 -0.025 0.000 0.743 236 E HN 0.268 nan 8.360 nan 0.000 0.453 237 R N 0.691 121.138 120.500 -0.089 0.000 2.073 237 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 237 R C 2.437 178.661 176.300 -0.126 0.000 1.134 237 R CA 0.871 56.913 56.100 -0.098 0.000 0.952 237 R CB -0.414 29.826 30.300 -0.101 0.000 0.850 237 R HN 0.224 nan 8.270 nan 0.000 0.433 238 I N -0.457 119.997 120.570 -0.194 0.000 2.394 238 I HA -0.162 4.008 4.170 -0.000 0.000 0.251 238 I C 2.387 178.421 176.117 -0.139 0.000 1.136 238 I CA 1.202 62.378 61.300 -0.207 0.000 1.425 238 I CB -0.577 37.210 38.000 -0.355 0.000 1.079 238 I HN 0.302 nan 8.210 nan 0.000 0.425 239 G N 0.717 109.450 108.800 -0.112 0.000 2.418 239 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 239 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 239 G C 1.789 176.643 174.900 -0.077 0.000 1.158 239 G CA 0.560 45.609 45.100 -0.084 0.000 0.771 239 G HN 0.288 nan 8.290 nan 0.000 0.545 240 K N -0.530 119.827 120.400 -0.073 0.000 2.062 240 K HA 0.146 4.466 4.320 -0.000 0.000 0.205 240 K C 2.656 179.218 176.600 -0.064 0.000 1.051 240 K CA 0.806 57.056 56.287 -0.062 0.000 0.941 240 K CB -0.170 32.298 32.500 -0.053 0.000 0.719 240 K HN 0.280 nan 8.250 nan 0.000 0.440 241 M N 0.064 119.620 119.600 -0.073 0.000 2.374 241 M HA -0.078 4.401 4.480 -0.000 0.000 0.264 241 M C 2.147 178.401 176.300 -0.077 0.000 1.067 241 M CA 1.001 56.259 55.300 -0.070 0.000 1.103 241 M CB -0.141 32.416 32.600 -0.071 0.000 1.402 241 M HN 0.128 nan 8.290 nan 0.000 0.444 242 A N 0.559 123.327 122.820 -0.087 0.000 2.015 242 A HA 0.227 4.547 4.320 -0.000 0.000 0.219 242 A C 1.759 179.293 177.584 -0.083 0.000 1.163 242 A CA 1.415 53.395 52.037 -0.095 0.000 0.646 242 A CB -0.959 17.970 19.000 -0.117 0.000 0.806 242 A HN 0.601 nan 8.150 nan 0.000 0.448 243 G N -0.056 108.702 108.800 -0.071 0.000 2.543 243 G HA2 -0.413 3.546 3.960 -0.000 0.000 0.286 243 G HA3 -0.413 3.546 3.960 -0.000 0.000 0.286 243 G C 0.899 175.763 174.900 -0.060 0.000 1.153 243 G CA 0.996 46.061 45.100 -0.060 0.000 0.968 243 G HN 1.184 nan 8.290 nan 0.000 0.544 244 M N 0.171 119.738 119.600 -0.055 0.000 2.383 244 M HA 0.483 4.963 4.480 -0.000 0.000 0.247 244 M C 0.861 177.125 176.300 -0.060 0.000 1.117 244 M CA -0.091 55.178 55.300 -0.051 0.000 0.995 244 M CB 0.290 32.868 32.600 -0.037 0.000 1.480 244 M HN 0.301 nan 8.290 nan 0.000 0.485 245 R N 3.152 123.605 120.500 -0.077 0.000 2.543 245 R HA 0.350 4.690 4.340 -0.000 0.000 0.277 245 R C -2.197 174.006 176.300 -0.162 0.000 1.074 245 R CA -1.475 54.568 56.100 -0.095 0.000 1.076 245 R CB -0.138 30.104 30.300 -0.097 0.000 0.993 245 R HN 0.141 nan 8.270 nan 0.000 0.459 246 P HA 0.074 nan 4.420 nan 0.000 0.269 246 P C -0.475 176.357 177.300 -0.781 0.000 1.209 246 P CA 0.240 63.123 63.100 -0.362 0.000 0.776 246 P CB 0.629 32.208 31.700 -0.202 0.000 0.876 247 I N -1.823 118.352 120.570 -0.657 0.000 3.102 247 I HA 0.605 4.774 4.170 -0.000 0.000 0.310 247 I C -1.040 174.911 176.117 -0.277 0.000 1.246 247 I CA -1.549 59.391 61.300 -0.601 0.000 0.979 247 I CB 2.468 40.314 38.000 -0.257 0.000 1.267 247 I HN 0.071 nan 8.210 nan 0.000 0.451 248 M N 4.352 123.936 119.600 -0.027 0.000 2.213 248 M HA 0.559 5.039 4.480 -0.000 0.000 0.286 248 M C -1.544 174.871 176.300 0.191 0.000 1.008 248 M CA -0.279 55.124 55.300 0.172 0.000 0.937 248 M CB 2.224 35.043 32.600 0.364 0.000 1.600 248 M HN 0.546 nan 8.290 nan 0.000 0.450 249 L N 2.842 124.163 121.223 0.164 0.000 2.386 249 L HA 0.557 4.897 4.340 -0.000 0.000 0.271 249 L C -0.312 176.656 176.870 0.164 0.000 0.993 249 L CA -0.589 54.384 54.840 0.222 0.000 0.819 249 L CB 2.367 44.543 42.059 0.195 0.000 1.294 249 L HN 0.638 nan 8.230 nan 0.000 0.414 250 E N 5.002 125.300 120.200 0.164 0.000 2.267 250 E HA 0.507 4.857 4.350 -0.000 0.000 0.248 250 E C -0.948 175.712 176.600 0.100 0.000 0.899 250 E CA -0.324 56.152 56.400 0.126 0.000 0.764 250 E CB 1.903 31.712 29.700 0.182 0.000 1.227 250 E HN 0.435 nan 8.360 nan 0.000 0.421 251 L N 0.274 121.568 121.223 0.119 0.000 2.558 251 L HA 0.613 4.953 4.340 -0.000 0.000 0.260 251 L C 1.147 178.067 176.870 0.083 0.000 1.130 251 L CA -1.367 53.551 54.840 0.130 0.000 1.049 251 L CB 0.111 42.283 42.059 0.188 0.000 1.758 251 L HN 0.457 nan 8.230 nan 0.000 0.555 252 G N -1.043 107.798 108.800 0.069 0.000 2.670 252 G HA2 0.394 4.354 3.960 -0.000 0.000 0.233 252 G HA3 0.394 4.354 3.960 -0.000 0.000 0.233 252 G C -0.222 174.497 174.900 -0.302 0.000 1.251 252 G CA 0.406 45.406 45.100 -0.167 0.000 0.849 252 G HN 0.825 nan 8.290 nan 0.000 0.588 253 G N -0.713 107.803 108.800 -0.472 0.000 2.696 253 G HA2 0.538 4.497 3.960 -0.000 0.000 0.295 253 G HA3 0.538 4.497 3.960 -0.000 0.000 0.295 253 G C -0.808 173.917 174.900 -0.291 0.000 1.398 253 G CA -0.692 44.246 45.100 -0.270 0.000 0.920 253 G HN 0.639 nan 8.290 nan 0.000 0.492 254 K N 1.184 121.549 120.400 -0.059 0.000 3.394 254 K HA 0.257 4.577 4.320 -0.000 0.000 0.175 254 K C -0.742 175.903 176.600 0.076 0.000 1.047 254 K CA -0.498 55.813 56.287 0.040 0.000 0.814 254 K CB -0.065 32.563 32.500 0.214 0.000 0.803 254 K HN 0.413 nan 8.250 nan 0.000 0.522 255 D N 1.229 121.658 120.400 0.049 0.000 2.531 255 D HA -0.033 4.607 4.640 -0.000 0.000 0.239 255 D C -0.018 176.307 176.300 0.041 0.000 1.144 255 D CA 0.680 54.712 54.000 0.053 0.000 0.869 255 D CB 0.876 41.705 40.800 0.047 0.000 1.160 255 D HN 0.459 nan 8.370 nan 0.000 0.484 256 S N 0.301 116.029 115.700 0.048 0.000 2.565 256 S HA 0.734 5.204 4.470 -0.000 0.000 0.290 256 S C -0.362 174.276 174.600 0.064 0.000 1.150 256 S CA -1.101 57.122 58.200 0.039 0.000 1.058 256 S CB 2.050 65.267 63.200 0.030 0.000 1.032 256 S HN 0.443 nan 8.310 nan 0.000 0.510 257 A N 3.118 125.989 122.820 0.085 0.000 2.316 257 A HA 0.595 4.915 4.320 -0.000 0.000 0.324 257 A C -0.158 177.524 177.584 0.164 0.000 1.375 257 A CA -0.809 51.336 52.037 0.180 0.000 0.882 257 A CB -0.285 18.850 19.000 0.225 0.000 1.152 257 A HN 0.869 nan 8.150 nan 0.000 0.512 258 I N 2.917 123.576 120.570 0.148 0.000 2.396 258 I HA 0.201 4.371 4.170 -0.000 0.000 0.289 258 I C -0.495 175.734 176.117 0.187 0.000 1.056 258 I CA -0.240 61.127 61.300 0.113 0.000 1.365 258 I CB 1.332 39.364 38.000 0.054 0.000 1.407 258 I HN 0.273 nan 8.210 nan 0.000 0.509 259 V N 7.815 127.810 119.914 0.136 0.000 2.334 259 V HA 0.367 4.487 4.120 -0.000 0.000 0.281 259 V C 0.294 176.440 176.094 0.086 0.000 1.016 259 V CA -0.568 61.814 62.300 0.136 0.000 0.832 259 V CB 1.196 33.048 31.823 0.048 0.000 0.999 259 V HN 0.515 nan 8.190 nan 0.000 0.439 260 L N 3.027 124.308 121.223 0.096 0.000 2.439 260 L HA 0.415 4.755 4.340 -0.000 0.000 0.259 260 L C 1.612 178.517 176.870 0.057 0.000 1.129 260 L CA -0.426 54.453 54.840 0.065 0.000 0.803 260 L CB 0.995 43.090 42.059 0.059 0.000 1.161 260 L HN 0.632 nan 8.230 nan 0.000 0.462 261 E N 0.657 120.883 120.200 0.043 0.000 2.209 261 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 261 E C 0.458 177.083 176.600 0.042 0.000 0.993 261 E CA 1.334 57.756 56.400 0.037 0.000 0.819 261 E CB -0.024 29.694 29.700 0.030 0.000 0.745 261 E HN 0.639 nan 8.360 nan 0.000 0.477 262 D N 0.068 120.499 120.400 0.052 0.000 2.395 262 D HA 0.125 4.764 4.640 -0.000 0.000 0.226 262 D C 0.043 176.388 176.300 0.074 0.000 1.146 262 D CA -0.177 53.857 54.000 0.057 0.000 0.830 262 D CB 0.008 40.843 40.800 0.058 0.000 0.958 262 D HN -0.021 nan 8.370 nan 0.000 0.501 263 A N 0.394 123.262 122.820 0.081 0.000 2.322 263 A HA 0.247 4.567 4.320 -0.000 0.000 0.269 263 A C 0.119 177.753 177.584 0.083 0.000 1.094 263 A CA -0.559 51.545 52.037 0.111 0.000 0.807 263 A CB 0.583 19.669 19.000 0.143 0.000 1.047 263 A HN 0.132 nan 8.150 nan 0.000 0.487 264 D N 2.198 122.661 120.400 0.104 0.000 2.374 264 D HA 0.160 4.800 4.640 -0.000 0.000 0.240 264 D C 1.055 177.374 176.300 0.031 0.000 1.229 264 D CA -0.031 54.013 54.000 0.072 0.000 0.895 264 D CB 0.202 41.059 40.800 0.095 0.000 1.046 264 D HN 0.460 nan 8.370 nan 0.000 0.498 265 L N 2.644 123.868 121.223 0.002 0.000 2.127 265 L HA -0.168 4.172 4.340 -0.000 0.000 0.211 265 L C 2.133 178.970 176.870 -0.054 0.000 1.089 265 L CA 0.908 55.724 54.840 -0.040 0.000 0.757 265 L CB -0.265 41.778 42.059 -0.028 0.000 0.899 265 L HN 0.368 nan 8.230 nan 0.000 0.434 266 E N 0.975 121.161 120.200 -0.023 0.000 2.072 266 E HA -0.205 4.144 4.350 -0.000 0.000 0.190 266 E C 2.128 178.716 176.600 -0.021 0.000 0.982 266 E CA 1.090 57.478 56.400 -0.020 0.000 0.803 266 E CB -0.255 29.444 29.700 -0.002 0.000 0.755 266 E HN 0.416 nan 8.360 nan 0.000 0.453 267 L N -0.093 121.134 121.223 0.006 0.000 2.093 267 L HA -0.132 4.207 4.340 -0.000 0.000 0.208 267 L C 1.987 178.851 176.870 -0.011 0.000 1.085 267 L CA 1.844 56.709 54.840 0.042 0.000 0.755 267 L CB -0.478 41.645 42.059 0.106 0.000 0.904 267 L HN 0.145 nan 8.230 nan 0.000 0.435 268 T N 0.127 114.587 114.554 -0.156 0.000 2.777 268 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 268 T C 1.924 176.347 174.700 -0.463 0.000 1.040 268 T CA 1.218 62.935 62.100 -0.637 0.000 1.141 268 T CB -0.309 68.133 68.868 -0.710 0.000 0.868 268 T HN 0.571 nan 8.240 nan 0.000 0.444 269 A N 1.733 124.415 122.820 -0.229 0.000 1.877 269 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 269 A C 2.273 179.813 177.584 -0.074 0.000 1.186 269 A CA 1.513 53.469 52.037 -0.136 0.000 0.620 269 A CB -0.412 18.538 19.000 -0.082 0.000 0.822 269 A HN 0.421 nan 8.150 nan 0.000 0.443 270 K N -0.286 120.086 120.400 -0.046 0.000 2.026 270 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 270 K C 1.914 178.529 176.600 0.024 0.000 1.048 270 K CA 1.378 57.665 56.287 -0.000 0.000 0.929 270 K CB -0.255 32.254 32.500 0.014 0.000 0.713 270 K HN 0.445 nan 8.250 nan 0.000 0.439 271 N N 1.023 119.744 118.700 0.034 0.000 2.120 271 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 271 N C 1.925 177.483 175.510 0.080 0.000 1.024 271 N CA 1.199 54.313 53.050 0.106 0.000 0.852 271 N CB -0.121 38.538 38.487 0.288 0.000 1.003 271 N HN 0.174 nan 8.380 nan 0.000 0.424 272 I N 1.125 121.693 120.570 -0.003 0.000 2.226 272 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 272 I C 2.134 178.298 176.117 0.078 0.000 1.100 272 I CA 0.684 61.988 61.300 0.007 0.000 1.374 272 I CB -0.109 37.846 38.000 -0.075 0.000 1.057 272 I HN 0.076 nan 8.210 nan 0.000 0.413 273 I N 1.008 121.642 120.570 0.107 0.000 2.179 273 I HA -0.252 3.917 4.170 -0.000 0.000 0.242 273 I C 2.833 179.091 176.117 0.235 0.000 1.088 273 I CA 1.727 63.164 61.300 0.229 0.000 1.357 273 I CB -1.337 36.727 38.000 0.107 0.000 1.051 273 I HN 0.176 nan 8.210 nan 0.000 0.409 274 A N 0.673 123.568 122.820 0.125 0.000 1.873 274 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 274 A C 2.473 180.107 177.584 0.084 0.000 1.186 274 A CA 1.787 53.884 52.037 0.101 0.000 0.616 274 A CB -1.282 17.757 19.000 0.065 0.000 0.823 274 A HN 0.424 nan 8.150 nan 0.000 0.442 275 G N -0.868 107.967 108.800 0.059 0.000 2.403 275 G HA2 0.105 4.065 3.960 -0.000 0.000 0.216 275 G HA3 0.105 4.065 3.960 -0.000 0.000 0.216 275 G C 1.635 176.516 174.900 -0.031 0.000 1.154 275 G CA 1.261 46.372 45.100 0.019 0.000 0.784 275 G HN 0.756 nan 8.290 nan 0.000 0.538 276 A N 0.026 122.801 122.820 -0.074 0.000 1.935 276 A HA 0.378 4.698 4.320 -0.000 0.000 0.214 276 A C 1.793 179.097 177.584 -0.466 0.000 1.178 276 A CA 0.663 52.519 52.037 -0.302 0.000 0.640 276 A CB -0.206 18.523 19.000 -0.452 0.000 0.825 276 A HN 0.275 nan 8.150 nan 0.000 0.447 277 F N 0.447 120.393 119.950 -0.007 0.000 2.727 277 F HA 0.287 4.814 4.527 -0.000 0.000 0.302 277 F C 1.639 177.444 175.800 0.009 0.000 1.097 277 F CA -0.371 57.624 58.000 -0.007 0.000 1.330 277 F CB -0.174 38.824 39.000 -0.004 0.000 1.084 277 F HN 0.182 nan 8.300 nan 0.000 0.578 278 G N -0.759 108.117 108.800 0.127 0.000 2.353 278 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.239 278 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.239 278 G C 0.010 175.010 174.900 0.168 0.000 1.295 278 G CA -0.023 45.155 45.100 0.130 0.000 0.884 278 G HN 0.410 nan 8.290 nan 0.000 0.537 279 Y N 1.617 121.921 120.300 0.006 0.000 3.491 279 Y HA -0.332 4.218 4.550 -0.000 0.000 0.215 279 Y C 1.324 177.207 175.900 -0.028 0.000 1.219 279 Y CA 0.730 58.816 58.100 -0.025 0.000 1.485 279 Y CB -1.880 36.534 38.460 -0.077 0.000 1.450 279 Y HN 1.154 nan 8.280 nan 0.000 0.603 280 S N -1.724 114.048 115.700 0.120 0.000 3.641 280 S HA -0.107 4.363 4.470 -0.000 0.000 0.346 280 S C 1.517 176.062 174.600 -0.092 0.000 1.074 280 S CA 1.487 59.717 58.200 0.049 0.000 1.026 280 S CB -1.677 61.538 63.200 0.026 0.000 0.908 280 S HN 2.339 nan 8.310 nan 0.000 0.479 281 G N 0.129 108.844 108.800 -0.142 0.000 2.168 281 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.263 281 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.263 281 G C 0.069 174.644 174.900 -0.542 0.000 0.977 281 G CA 0.617 45.550 45.100 -0.279 0.000 0.659 281 G HN 0.677 nan 8.290 nan 0.000 0.533 282 Q N 0.004 119.384 119.800 -0.700 0.000 2.404 282 Q HA 0.281 4.621 4.340 -0.000 0.000 0.272 282 Q C 0.951 176.262 176.000 -1.149 0.000 0.939 282 Q CA 0.131 55.142 55.803 -1.321 0.000 0.945 282 Q CB 0.148 28.230 28.738 -1.094 0.000 1.195 282 Q HN 0.522 nan 8.270 nan 0.000 0.415 283 R N -1.287 118.771 120.500 -0.737 0.000 2.803 283 R HA 0.309 4.649 4.340 -0.000 0.000 0.276 283 R C 0.339 176.623 176.300 -0.027 0.000 0.978 283 R CA -0.591 55.408 56.100 -0.168 0.000 0.939 283 R CB 1.234 31.544 30.300 0.015 0.000 1.179 283 R HN 0.245 nan 8.270 nan 0.000 0.472 284 C N -0.692 118.721 119.300 0.188 0.000 2.538 284 C HA 0.062 4.522 4.460 -0.000 0.000 0.281 284 C C 0.935 176.001 174.990 0.126 0.000 1.320 284 C CA 0.082 59.237 59.018 0.228 0.000 1.714 284 C CB -0.259 27.617 27.740 0.225 0.000 2.095 284 C HN 0.656 nan 8.230 nan 0.000 0.497 285 T N 2.301 116.916 114.554 0.102 0.000 2.863 285 T HA 0.598 4.948 4.350 -0.000 0.000 0.299 285 T C -0.147 174.571 174.700 0.029 0.000 0.973 285 T CA 0.568 62.723 62.100 0.092 0.000 0.994 285 T CB -0.014 68.913 68.868 0.100 0.000 0.961 285 T HN 0.665 nan 8.240 nan 0.000 0.552 286 A N 2.574 125.405 122.820 0.017 0.000 2.594 286 A HA 0.574 4.894 4.320 -0.000 0.000 0.296 286 A C -0.550 177.021 177.584 -0.021 0.000 1.056 286 A CA -0.844 51.182 52.037 -0.018 0.000 0.693 286 A CB 0.949 19.917 19.000 -0.053 0.000 1.278 286 A HN 0.477 nan 8.150 nan 0.000 0.408 287 V N 3.024 122.923 119.914 -0.024 0.000 2.434 287 V HA 0.056 4.176 4.120 -0.000 0.000 0.281 287 V C 0.970 177.023 176.094 -0.069 0.000 1.005 287 V CA 0.976 63.266 62.300 -0.017 0.000 1.089 287 V CB 0.012 31.838 31.823 0.006 0.000 0.978 287 V HN 0.874 nan 8.190 nan 0.000 0.474 288 K N 4.870 125.241 120.400 -0.048 0.000 2.402 288 K HA 0.258 4.578 4.320 -0.000 0.000 0.204 288 K C 0.345 176.908 176.600 -0.062 0.000 1.056 288 K CA -0.170 56.076 56.287 -0.069 0.000 1.069 288 K CB 0.667 33.145 32.500 -0.037 0.000 0.888 288 K HN 0.804 nan 8.250 nan 0.000 0.546 289 R N -0.717 119.755 120.500 -0.047 0.000 2.563 289 R HA 0.316 4.656 4.340 -0.000 0.000 0.262 289 R C -1.416 174.866 176.300 -0.030 0.000 1.128 289 R CA -0.739 55.326 56.100 -0.058 0.000 0.969 289 R CB 1.029 31.271 30.300 -0.097 0.000 1.251 289 R HN -0.243 nan 8.270 nan 0.000 0.442 290 V N 4.540 124.437 119.914 -0.029 0.000 2.370 290 V HA 0.370 4.490 4.120 -0.000 0.000 0.283 290 V C -0.022 176.064 176.094 -0.014 0.000 1.023 290 V CA -0.713 61.582 62.300 -0.008 0.000 0.857 290 V CB 1.445 33.260 31.823 -0.013 0.000 0.985 290 V HN 0.588 nan 8.190 nan 0.000 0.443 291 L N 6.112 127.337 121.223 0.004 0.000 2.297 291 L HA 0.584 4.924 4.340 -0.000 0.000 0.277 291 L C -0.405 176.476 176.870 0.018 0.000 1.040 291 L CA -0.386 54.455 54.840 0.001 0.000 0.867 291 L CB 1.404 43.466 42.059 0.005 0.000 1.244 291 L HN 0.465 nan 8.230 nan 0.000 0.433 292 V N 4.995 124.914 119.914 0.009 0.000 2.495 292 V HA 0.444 4.564 4.120 -0.000 0.000 0.298 292 V C 0.399 176.500 176.094 0.013 0.000 1.031 292 V CA -0.699 61.608 62.300 0.013 0.000 0.871 292 V CB 1.972 33.794 31.823 -0.001 0.000 0.988 292 V HN 0.589 nan 8.190 nan 0.000 0.432 293 M N 3.979 123.591 119.600 0.019 0.000 2.260 293 M HA 0.062 4.542 4.480 -0.000 0.000 0.348 293 M C 1.300 177.608 176.300 0.013 0.000 1.342 293 M CA 0.549 55.859 55.300 0.018 0.000 1.040 293 M CB 0.103 32.717 32.600 0.022 0.000 1.810 293 M HN 0.957 nan 8.290 nan 0.000 0.453 294 E N 2.429 122.636 120.200 0.012 0.000 2.086 294 E HA -0.211 4.138 4.350 -0.000 0.000 0.205 294 E C 1.865 178.471 176.600 0.009 0.000 1.027 294 E CA 2.512 58.918 56.400 0.010 0.000 0.830 294 E CB -0.112 29.595 29.700 0.011 0.000 0.751 294 E HN 0.762 nan 8.360 nan 0.000 0.456 295 S N -1.021 114.686 115.700 0.011 0.000 2.393 295 S HA -0.238 4.232 4.470 -0.000 0.000 0.234 295 S C 1.831 176.436 174.600 0.009 0.000 1.064 295 S CA 2.409 60.615 58.200 0.011 0.000 1.088 295 S CB -0.463 62.745 63.200 0.014 0.000 0.939 295 S HN 0.359 nan 8.310 nan 0.000 0.448 296 V N -1.317 118.602 119.914 0.008 0.000 3.578 296 V HA 0.654 4.774 4.120 -0.000 0.000 0.290 296 V C 2.138 178.230 176.094 -0.003 0.000 1.376 296 V CA 0.544 62.846 62.300 0.004 0.000 1.083 296 V CB -0.710 31.116 31.823 0.006 0.000 0.911 296 V HN 0.465 nan 8.190 nan 0.000 0.433 297 A N 1.257 124.076 122.820 -0.001 0.000 1.892 297 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 297 A C 1.884 179.464 177.584 -0.006 0.000 1.188 297 A CA 2.470 54.504 52.037 -0.005 0.000 0.631 297 A CB -0.774 18.227 19.000 0.000 0.000 0.822 297 A HN 0.525 nan 8.150 nan 0.000 0.447 298 D N -0.826 119.572 120.400 -0.003 0.000 2.104 298 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 298 D C 1.926 178.220 176.300 -0.009 0.000 0.994 298 D CA 1.634 55.631 54.000 -0.005 0.000 0.830 298 D CB -0.349 40.450 40.800 -0.002 0.000 0.959 298 D HN 0.749 nan 8.370 nan 0.000 0.452 299 E N -0.309 119.885 120.200 -0.010 0.000 2.072 299 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 299 E C 2.089 178.676 176.600 -0.021 0.000 0.985 299 E CA 0.333 56.725 56.400 -0.013 0.000 0.801 299 E CB -0.047 29.647 29.700 -0.010 0.000 0.750 299 E HN 0.079 nan 8.360 nan 0.000 0.452 300 L N 0.542 121.749 121.223 -0.026 0.000 1.994 300 L HA -0.153 4.186 4.340 -0.000 0.000 0.208 300 L C 2.297 179.145 176.870 -0.036 0.000 1.071 300 L CA 1.474 56.289 54.840 -0.041 0.000 0.745 300 L CB -0.697 41.332 42.059 -0.051 0.000 0.892 300 L HN 0.041 nan 8.230 nan 0.000 0.431 301 V N 0.067 119.966 119.914 -0.025 0.000 2.282 301 V HA -0.324 3.796 4.120 -0.000 0.000 0.249 301 V C 2.700 178.781 176.094 -0.021 0.000 1.057 301 V CA 1.987 64.276 62.300 -0.017 0.000 1.032 301 V CB -0.836 30.982 31.823 -0.009 0.000 0.645 301 V HN 0.597 nan 8.190 nan 0.000 0.447 302 E N 0.652 120.839 120.200 -0.022 0.000 2.118 302 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 302 E C 2.112 178.694 176.600 -0.029 0.000 0.992 302 E CA 1.696 58.081 56.400 -0.025 0.000 0.804 302 E CB -0.272 29.416 29.700 -0.021 0.000 0.741 302 E HN 0.588 nan 8.360 nan 0.000 0.458 303 K N -0.176 120.206 120.400 -0.031 0.000 2.025 303 K HA -0.042 4.277 4.320 -0.000 0.000 0.207 303 K C 2.322 178.900 176.600 -0.036 0.000 1.049 303 K CA 1.551 57.818 56.287 -0.034 0.000 0.933 303 K CB -0.249 32.228 32.500 -0.038 0.000 0.714 303 K HN 0.198 nan 8.250 nan 0.000 0.438 304 I N 1.015 121.566 120.570 -0.032 0.000 2.163 304 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 304 I C 2.732 178.829 176.117 -0.033 0.000 1.085 304 I CA 1.183 62.473 61.300 -0.018 0.000 1.347 304 I CB -0.358 37.647 38.000 0.009 0.000 1.044 304 I HN 0.205 nan 8.210 nan 0.000 0.408 305 R N 1.439 121.917 120.500 -0.037 0.000 2.094 305 R HA -0.283 4.057 4.340 -0.000 0.000 0.239 305 R C 2.224 178.479 176.300 -0.074 0.000 1.137 305 R CA 2.386 58.452 56.100 -0.057 0.000 0.943 305 R CB -0.416 29.854 30.300 -0.050 0.000 0.850 305 R HN 0.423 nan 8.270 nan 0.000 0.433 306 E N 0.344 120.508 120.200 -0.060 0.000 2.110 306 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 306 E C 1.729 178.285 176.600 -0.074 0.000 0.988 306 E CA 1.400 57.763 56.400 -0.061 0.000 0.804 306 E CB 0.129 29.802 29.700 -0.045 0.000 0.745 306 E HN 0.394 nan 8.360 nan 0.000 0.458 307 K N -0.085 120.271 120.400 -0.074 0.000 2.217 307 K HA -0.060 4.260 4.320 -0.000 0.000 0.202 307 K C 2.062 178.575 176.600 -0.145 0.000 1.051 307 K CA 0.847 57.084 56.287 -0.084 0.000 0.952 307 K CB 0.190 32.655 32.500 -0.057 0.000 0.736 307 K HN 0.039 nan 8.250 nan 0.000 0.453 308 V N 1.795 121.593 119.914 -0.193 0.000 2.358 308 V HA -0.206 3.913 4.120 -0.000 0.000 0.246 308 V C 2.026 177.965 176.094 -0.259 0.000 1.047 308 V CA 1.524 63.618 62.300 -0.343 0.000 1.035 308 V CB -0.338 31.277 31.823 -0.346 0.000 0.658 308 V HN 0.292 nan 8.190 nan 0.000 0.452 309 L N 0.053 121.175 121.223 -0.168 0.000 2.456 309 L HA -0.051 4.288 4.340 -0.000 0.000 0.224 309 L C 2.324 179.131 176.870 -0.105 0.000 1.148 309 L CA 1.001 55.766 54.840 -0.126 0.000 0.825 309 L CB -0.542 41.461 42.059 -0.093 0.000 0.937 309 L HN 0.356 nan 8.230 nan 0.000 0.450 310 A N -0.495 122.259 122.820 -0.109 0.000 2.195 310 A HA 0.202 4.521 4.320 -0.000 0.000 0.210 310 A C 1.045 178.578 177.584 -0.085 0.000 1.165 310 A CA -0.198 51.791 52.037 -0.081 0.000 0.806 310 A CB -0.089 18.871 19.000 -0.066 0.000 0.847 310 A HN 0.217 nan 8.150 nan 0.000 0.482 311 L N 2.081 123.229 121.223 -0.125 0.000 2.453 311 L HA 0.144 4.484 4.340 -0.000 0.000 0.272 311 L C 0.915 177.740 176.870 -0.076 0.000 1.182 311 L CA -0.229 54.541 54.840 -0.116 0.000 0.858 311 L CB 0.625 42.563 42.059 -0.202 0.000 1.120 311 L HN 0.380 nan 8.230 nan 0.000 0.474 312 T N 1.354 115.883 114.554 -0.043 0.000 2.910 312 T HA 0.632 4.982 4.350 -0.000 0.000 0.293 312 T C -0.250 174.441 174.700 -0.014 0.000 1.015 312 T CA -0.609 61.477 62.100 -0.024 0.000 1.094 312 T CB 1.131 69.994 68.868 -0.008 0.000 0.968 312 T HN 0.350 nan 8.240 nan 0.000 0.521 313 I N 1.790 122.355 120.570 -0.009 0.000 2.499 313 I HA 0.698 4.868 4.170 -0.000 0.000 0.288 313 I C 0.659 176.782 176.117 0.011 0.000 1.048 313 I CA -0.639 60.663 61.300 0.003 0.000 1.062 313 I CB 1.743 39.739 38.000 -0.007 0.000 1.238 313 I HN 1.070 nan 8.210 nan 0.000 0.426 314 G N 4.723 113.537 108.800 0.024 0.000 2.435 314 G HA2 0.175 4.134 3.960 -0.000 0.000 0.228 314 G HA3 0.175 4.134 3.960 -0.000 0.000 0.228 314 G C -1.692 173.230 174.900 0.037 0.000 1.198 314 G CA -0.808 44.307 45.100 0.025 0.000 0.948 314 G HN 0.544 nan 8.290 nan 0.000 0.487 315 N N 1.784 120.504 118.700 0.034 0.000 2.515 315 N HA 0.410 5.150 4.740 -0.000 0.000 0.279 315 N C -1.485 174.055 175.510 0.050 0.000 1.164 315 N CA -1.499 51.576 53.050 0.041 0.000 0.982 315 N CB 2.333 40.839 38.487 0.031 0.000 1.170 315 N HN 0.205 nan 8.380 nan 0.000 0.474 316 P HA -0.239 nan 4.420 nan 0.000 0.218 316 P C 0.701 178.047 177.300 0.077 0.000 1.148 316 P CA 1.462 64.606 63.100 0.073 0.000 0.822 316 P CB 0.160 31.909 31.700 0.081 0.000 0.784 317 E N -0.037 120.193 120.200 0.051 0.000 2.418 317 E HA -0.135 4.215 4.350 -0.000 0.000 0.197 317 E C 0.689 177.298 176.600 0.015 0.000 1.026 317 E CA 0.841 57.254 56.400 0.020 0.000 0.862 317 E CB -0.777 28.908 29.700 -0.024 0.000 0.799 317 E HN 0.280 nan 8.360 nan 0.000 0.518 318 D N 1.396 121.813 120.400 0.028 0.000 2.349 318 D HA 0.002 4.642 4.640 -0.000 0.000 0.214 318 D C -0.255 176.068 176.300 0.038 0.000 1.063 318 D CA 0.098 54.112 54.000 0.023 0.000 0.847 318 D CB 0.109 40.919 40.800 0.017 0.000 0.933 318 D HN 0.078 nan 8.370 nan 0.000 0.513 319 D N 0.498 120.933 120.400 0.058 0.000 2.800 319 D HA -0.158 4.482 4.640 -0.000 0.000 0.232 319 D C 0.177 176.503 176.300 0.043 0.000 1.137 319 D CA 0.654 54.690 54.000 0.059 0.000 0.718 319 D CB -1.248 39.591 40.800 0.065 0.000 1.084 319 D HN 0.271 nan 8.370 nan 0.000 0.432 320 A N 0.240 123.086 122.820 0.043 0.000 2.425 320 A HA 0.143 4.462 4.320 -0.000 0.000 0.242 320 A C 1.365 178.978 177.584 0.048 0.000 1.077 320 A CA 0.092 52.152 52.037 0.038 0.000 0.781 320 A CB 0.587 19.609 19.000 0.037 0.000 1.020 320 A HN 0.005 nan 8.150 nan 0.000 0.494 321 D N 0.088 120.511 120.400 0.039 0.000 2.097 321 D HA -0.045 4.595 4.640 -0.000 0.000 0.197 321 D C 0.479 176.830 176.300 0.085 0.000 0.984 321 D CA 1.403 55.436 54.000 0.054 0.000 0.826 321 D CB -0.043 40.773 40.800 0.025 0.000 0.973 321 D HN 0.376 nan 8.370 nan 0.000 0.460 322 I N 1.711 122.320 120.570 0.065 0.000 2.339 322 I HA 0.174 4.344 4.170 -0.000 0.000 0.290 322 I C 0.630 176.793 176.117 0.078 0.000 0.994 322 I CA -0.235 61.114 61.300 0.082 0.000 1.191 322 I CB 0.973 39.006 38.000 0.054 0.000 1.343 322 I HN -0.128 nan 8.210 nan 0.000 0.458 323 T N 4.144 118.761 114.554 0.104 0.000 2.910 323 T HA 0.664 5.014 4.350 -0.000 0.000 0.287 323 T C -2.854 171.898 174.700 0.087 0.000 1.050 323 T CA -2.381 59.779 62.100 0.100 0.000 1.011 323 T CB 1.714 70.665 68.868 0.140 0.000 1.195 323 T HN 0.147 nan 8.240 nan 0.000 0.540 324 P HA 0.214 nan 4.420 nan 0.000 0.268 324 P C 0.046 177.381 177.300 0.057 0.000 1.205 324 P CA -0.363 62.772 63.100 0.059 0.000 0.771 324 P CB 0.276 32.007 31.700 0.052 0.000 0.858 325 L N 2.965 124.209 121.223 0.035 0.000 2.461 325 L HA -0.020 4.320 4.340 -0.000 0.000 0.259 325 L C 2.025 178.891 176.870 -0.006 0.000 1.248 325 L CA -0.216 54.632 54.840 0.014 0.000 0.823 325 L CB -0.144 41.931 42.059 0.027 0.000 1.111 325 L HN 0.363 nan 8.230 nan 0.000 0.516 326 I N -0.035 120.495 120.570 -0.068 0.000 2.264 326 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 326 I C 0.491 176.518 176.117 -0.151 0.000 1.111 326 I CA 1.509 62.696 61.300 -0.189 0.000 1.382 326 I CB -0.375 37.214 38.000 -0.684 0.000 1.060 326 I HN 0.882 nan 8.210 nan 0.000 0.418 327 D N -4.618 115.717 120.400 -0.108 0.000 2.692 327 D HA 0.150 4.790 4.640 -0.000 0.000 0.290 327 D C 0.557 176.840 176.300 -0.028 0.000 1.281 327 D CA -0.068 53.892 54.000 -0.067 0.000 0.804 327 D CB 0.180 40.926 40.800 -0.089 0.000 1.331 327 D HN -0.228 nan 8.370 nan 0.000 0.432 328 T N -0.378 114.166 114.554 -0.017 0.000 2.746 328 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 328 T C 1.491 176.202 174.700 0.018 0.000 1.039 328 T CA 1.459 63.560 62.100 0.002 0.000 1.142 328 T CB -0.252 68.614 68.868 -0.004 0.000 0.866 328 T HN 0.359 nan 8.240 nan 0.000 0.444 329 K N 0.950 121.355 120.400 0.009 0.000 2.074 329 K HA -0.105 4.215 4.320 -0.000 0.000 0.209 329 K C 2.753 179.394 176.600 0.069 0.000 1.048 329 K CA 1.566 57.869 56.287 0.027 0.000 0.926 329 K CB -0.220 32.278 32.500 -0.004 0.000 0.713 329 K HN 0.213 nan 8.250 nan 0.000 0.444 330 S N 0.629 116.360 115.700 0.051 0.000 2.355 330 S HA -0.125 4.345 4.470 -0.000 0.000 0.222 330 S C 2.113 176.805 174.600 0.153 0.000 1.031 330 S CA 1.164 59.433 58.200 0.114 0.000 0.993 330 S CB -0.194 63.047 63.200 0.068 0.000 0.859 330 S HN 0.443 nan 8.310 nan 0.000 0.453 331 A N 2.050 124.924 122.820 0.090 0.000 1.902 331 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 331 A C 1.807 179.441 177.584 0.084 0.000 1.181 331 A CA 1.817 53.901 52.037 0.078 0.000 0.623 331 A CB -0.734 18.294 19.000 0.048 0.000 0.818 331 A HN 0.352 nan 8.150 nan 0.000 0.443 332 D N -1.612 118.842 120.400 0.089 0.000 2.084 332 D HA -0.171 4.468 4.640 -0.000 0.000 0.194 332 D C 1.732 178.102 176.300 0.116 0.000 0.990 332 D CA 1.694 55.746 54.000 0.086 0.000 0.826 332 D CB -0.604 40.243 40.800 0.080 0.000 0.971 332 D HN 0.623 nan 8.370 nan 0.000 0.453 333 Y N 1.370 121.689 120.300 0.033 0.000 2.128 333 Y HA -0.273 4.277 4.550 -0.000 0.000 0.284 333 Y C 2.244 178.174 175.900 0.050 0.000 1.154 333 Y CA 1.417 59.541 58.100 0.041 0.000 1.149 333 Y CB -0.256 38.231 38.460 0.045 0.000 0.976 333 Y HN -0.189 nan 8.280 nan 0.000 0.505 334 V N 0.773 120.715 119.914 0.046 0.000 2.332 334 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 334 V C 2.311 178.371 176.094 -0.055 0.000 1.055 334 V CA 2.313 64.591 62.300 -0.037 0.000 1.038 334 V CB -0.767 31.106 31.823 0.082 0.000 0.651 334 V HN 0.523 nan 8.190 nan 0.000 0.450 335 E N 0.264 120.462 120.200 -0.003 0.000 2.153 335 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 335 E C 2.249 178.832 176.600 -0.029 0.000 0.988 335 E CA 1.308 57.713 56.400 0.007 0.000 0.811 335 E CB -0.420 29.296 29.700 0.027 0.000 0.746 335 E HN 0.589 nan 8.360 nan 0.000 0.466 336 G N 1.073 109.829 108.800 -0.074 0.000 2.418 336 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 336 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 336 G C 1.548 176.360 174.900 -0.147 0.000 1.158 336 G CA 0.687 45.729 45.100 -0.096 0.000 0.771 336 G HN 0.210 nan 8.290 nan 0.000 0.545 337 L N 0.032 121.109 121.223 -0.244 0.000 2.083 337 L HA 0.001 4.340 4.340 -0.000 0.000 0.209 337 L C 2.847 179.610 176.870 -0.178 0.000 1.083 337 L CA 0.583 55.282 54.840 -0.234 0.000 0.752 337 L CB -0.338 41.549 42.059 -0.287 0.000 0.899 337 L HN 0.200 nan 8.230 nan 0.000 0.433 338 I N -0.036 120.483 120.570 -0.085 0.000 2.142 338 I HA -0.301 3.869 4.170 -0.000 0.000 0.240 338 I C 2.258 178.364 176.117 -0.018 0.000 1.078 338 I CA 1.222 62.536 61.300 0.023 0.000 1.343 338 I CB -0.435 37.672 38.000 0.178 0.000 1.046 338 I HN 0.351 nan 8.210 nan 0.000 0.405 339 N N 0.632 119.329 118.700 -0.005 0.000 2.149 339 N HA -0.244 4.495 4.740 -0.000 0.000 0.188 339 N C 1.559 177.038 175.510 -0.051 0.000 1.019 339 N CA 1.510 54.559 53.050 -0.001 0.000 0.857 339 N CB -0.597 37.891 38.487 0.002 0.000 0.997 339 N HN 0.464 nan 8.380 nan 0.000 0.426 340 D N 0.720 121.063 120.400 -0.094 0.000 2.178 340 D HA -0.075 4.565 4.640 -0.000 0.000 0.201 340 D C 1.554 177.761 176.300 -0.155 0.000 0.980 340 D CA 0.920 54.859 54.000 -0.101 0.000 0.842 340 D CB 0.259 41.001 40.800 -0.096 0.000 0.948 340 D HN 0.196 nan 8.370 nan 0.000 0.472 341 A N 0.892 123.534 122.820 -0.297 0.000 1.897 341 A HA -0.151 4.168 4.320 -0.000 0.000 0.215 341 A C 2.129 179.536 177.584 -0.296 0.000 1.181 341 A CA 1.157 52.912 52.037 -0.469 0.000 0.620 341 A CB -0.727 17.603 19.000 -1.117 0.000 0.821 341 A HN 0.335 nan 8.150 nan 0.000 0.443 342 N N -0.202 118.410 118.700 -0.146 0.000 2.084 342 N HA -0.185 4.555 4.740 -0.000 0.000 0.190 342 N C 0.891 176.425 175.510 0.040 0.000 1.030 342 N CA 1.617 54.729 53.050 0.102 0.000 0.849 342 N CB -0.172 38.430 38.487 0.192 0.000 1.012 342 N HN 0.339 nan 8.380 nan 0.000 0.423 343 D N 0.719 121.121 120.400 0.004 0.000 2.178 343 D HA -0.096 4.544 4.640 -0.000 0.000 0.201 343 D C 1.257 177.554 176.300 -0.005 0.000 0.980 343 D CA 1.039 55.041 54.000 0.003 0.000 0.842 343 D CB -0.102 40.696 40.800 -0.004 0.000 0.948 343 D HN 0.322 nan 8.370 nan 0.000 0.472 344 K N -0.621 119.762 120.400 -0.027 0.000 2.487 344 K HA 0.165 4.485 4.320 -0.000 0.000 0.192 344 K C 1.033 177.627 176.600 -0.010 0.000 1.027 344 K CA 0.476 56.749 56.287 -0.023 0.000 1.054 344 K CB 0.628 33.102 32.500 -0.042 0.000 0.824 344 K HN 0.177 nan 8.250 nan 0.000 0.510 345 G N 0.630 109.433 108.800 0.005 0.000 2.179 345 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 345 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 345 G C 0.240 175.167 174.900 0.046 0.000 0.990 345 G CA -0.075 45.041 45.100 0.026 0.000 0.646 345 G HN 0.432 nan 8.290 nan 0.000 0.517 346 A N 0.035 122.880 122.820 0.041 0.000 2.448 346 A HA 0.612 4.932 4.320 -0.000 0.000 0.239 346 A C 0.782 178.493 177.584 0.212 0.000 1.080 346 A CA 1.287 53.382 52.037 0.097 0.000 0.779 346 A CB 0.247 19.262 19.000 0.025 0.000 1.026 346 A HN 0.821 nan 8.150 nan 0.000 0.499 347 T N 1.909 116.586 114.554 0.205 0.000 2.727 347 T HA 0.489 4.839 4.350 -0.000 0.000 0.298 347 T C 0.309 175.080 174.700 0.119 0.000 0.942 347 T CA 0.445 62.631 62.100 0.143 0.000 0.997 347 T CB 0.561 69.471 68.868 0.070 0.000 0.917 347 T HN 0.945 nan 8.240 nan 0.000 0.487 348 A N 3.950 126.778 122.820 0.013 0.000 2.354 348 A HA 0.481 4.801 4.320 -0.000 0.000 0.281 348 A C 0.820 178.273 177.584 -0.219 0.000 1.174 348 A CA -0.441 51.390 52.037 -0.343 0.000 0.828 348 A CB -0.057 18.748 19.000 -0.324 0.000 1.099 348 A HN 0.972 nan 8.150 nan 0.000 0.516 349 L N 2.422 123.495 121.223 -0.251 0.000 2.700 349 L HA 0.208 4.548 4.340 -0.000 0.000 0.234 349 L C -0.022 176.756 176.870 -0.153 0.000 1.156 349 L CA 0.295 55.048 54.840 -0.146 0.000 0.946 349 L CB -0.019 41.981 42.059 -0.099 0.000 1.216 349 L HN 0.753 nan 8.230 nan 0.000 0.493 350 T N -1.319 113.112 114.554 -0.205 0.000 2.821 350 T HA 0.237 4.587 4.350 -0.000 0.000 0.306 350 T C -0.918 173.687 174.700 -0.158 0.000 1.313 350 T CA -0.893 61.108 62.100 -0.165 0.000 1.012 350 T CB 2.195 70.963 68.868 -0.168 0.000 1.298 350 T HN -0.010 nan 8.240 nan 0.000 0.502 351 E N 1.456 121.592 120.200 -0.106 0.000 2.354 351 E HA 0.302 4.652 4.350 -0.000 0.000 0.269 351 E C -0.538 176.023 176.600 -0.066 0.000 1.036 351 E CA -0.392 55.963 56.400 -0.075 0.000 0.876 351 E CB 0.835 30.504 29.700 -0.051 0.000 1.009 351 E HN 0.581 nan 8.360 nan 0.000 0.416 352 I N 2.211 122.757 120.570 -0.040 0.000 2.337 352 I HA 0.159 4.329 4.170 -0.000 0.000 0.291 352 I C 0.531 176.649 176.117 0.003 0.000 1.046 352 I CA 0.003 61.299 61.300 -0.006 0.000 1.324 352 I CB 0.323 38.341 38.000 0.030 0.000 1.409 352 I HN 0.369 nan 8.210 nan 0.000 0.494 353 K N 7.234 127.639 120.400 0.007 0.000 2.550 353 K HA 0.509 4.829 4.320 -0.000 0.000 0.252 353 K C -1.319 175.291 176.600 0.017 0.000 0.943 353 K CA -0.823 55.469 56.287 0.008 0.000 0.806 353 K CB 2.080 34.578 32.500 -0.003 0.000 1.289 353 K HN 0.564 nan 8.250 nan 0.000 0.435 354 R N 3.052 123.563 120.500 0.019 0.000 2.628 354 R HA 0.332 4.672 4.340 -0.000 0.000 0.288 354 R C -1.423 174.887 176.300 0.017 0.000 0.980 354 R CA -0.496 55.617 56.100 0.022 0.000 0.891 354 R CB 1.908 32.224 30.300 0.027 0.000 1.188 354 R HN 0.699 nan 8.270 nan 0.000 0.450 355 E N 2.584 122.794 120.200 0.017 0.000 2.283 355 E HA 0.334 4.684 4.350 -0.000 0.000 0.258 355 E C -0.124 176.486 176.600 0.016 0.000 0.893 355 E CA 0.119 56.527 56.400 0.014 0.000 0.798 355 E CB 1.821 31.527 29.700 0.011 0.000 1.242 355 E HN 0.951 nan 8.360 nan 0.000 0.414 356 G N 4.094 112.902 108.800 0.013 0.000 2.565 356 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.295 356 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.295 356 G C 0.432 175.342 174.900 0.017 0.000 1.165 356 G CA 0.316 45.423 45.100 0.012 0.000 0.977 356 G HN 0.571 nan 8.290 nan 0.000 0.546 357 N N 0.399 119.111 118.700 0.019 0.000 2.234 357 N HA 0.285 5.024 4.740 -0.000 0.000 0.227 357 N C 0.046 175.574 175.510 0.031 0.000 1.151 357 N CA 0.041 53.105 53.050 0.024 0.000 0.865 357 N CB 0.697 39.194 38.487 0.018 0.000 1.066 357 N HN 0.494 nan 8.380 nan 0.000 0.515 358 L N 1.675 122.917 121.223 0.030 0.000 2.268 358 L HA 0.473 4.813 4.340 -0.000 0.000 0.289 358 L C -0.578 176.312 176.870 0.034 0.000 1.064 358 L CA -0.172 54.688 54.840 0.034 0.000 0.824 358 L CB 0.244 42.321 42.059 0.031 0.000 1.202 358 L HN -0.041 nan 8.230 nan 0.000 0.433 359 I N 4.956 125.552 120.570 0.043 0.000 2.321 359 I HA 0.221 4.390 4.170 -0.000 0.000 0.291 359 I C -0.066 176.080 176.117 0.048 0.000 0.998 359 I CA -0.562 60.766 61.300 0.047 0.000 1.227 359 I CB 1.066 39.102 38.000 0.059 0.000 1.368 359 I HN 0.582 nan 8.210 nan 0.000 0.466 360 C N 8.411 127.730 119.300 0.032 0.000 2.653 360 C HA 0.146 4.606 4.460 -0.000 0.000 0.421 360 C C -1.666 173.341 174.990 0.028 0.000 1.334 360 C CA -0.827 58.200 59.018 0.014 0.000 1.885 360 C CB -0.545 27.190 27.740 -0.009 0.000 2.645 360 C HN 0.509 nan 8.230 nan 0.000 0.601 361 P HA 0.166 nan 4.420 nan 0.000 0.262 361 P C -0.690 176.613 177.300 0.004 0.000 1.182 361 P CA 0.699 63.821 63.100 0.035 0.000 0.761 361 P CB 0.601 32.141 31.700 -0.266 0.000 0.795 362 I N 3.604 124.255 120.570 0.135 0.000 2.619 362 I HA 0.387 4.556 4.170 -0.000 0.000 0.292 362 I C -1.421 174.728 176.117 0.054 0.000 1.100 362 I CA -1.518 59.778 61.300 -0.007 0.000 1.043 362 I CB 2.181 40.127 38.000 -0.089 0.000 1.239 362 I HN 0.139 nan 8.210 nan 0.000 0.420 363 L N 7.507 128.667 121.223 -0.105 0.000 2.322 363 L HA 0.627 4.967 4.340 -0.000 0.000 0.281 363 L C -1.883 174.846 176.870 -0.236 0.000 1.014 363 L CA 0.121 54.940 54.840 -0.035 0.000 0.815 363 L CB 1.390 43.450 42.059 0.002 0.000 1.247 363 L HN 0.441 nan 8.230 nan 0.000 0.421 364 F N 3.334 123.301 119.950 0.030 0.000 2.482 364 F HA 0.450 4.977 4.527 -0.000 0.000 0.331 364 F C -0.009 175.788 175.800 -0.005 0.000 1.115 364 F CA -0.475 57.528 58.000 0.005 0.000 0.955 364 F CB 1.742 40.738 39.000 -0.007 0.000 1.136 364 F HN 0.489 nan 8.300 nan 0.000 0.452 365 D N 2.683 123.192 120.400 0.180 0.000 2.299 365 D HA 0.342 4.982 4.640 -0.000 0.000 0.243 365 D C -0.461 175.895 176.300 0.093 0.000 0.982 365 D CA -0.370 53.688 54.000 0.097 0.000 0.924 365 D CB 1.097 41.926 40.800 0.049 0.000 1.238 365 D HN 0.429 nan 8.370 nan 0.000 0.484 366 K N 0.323 120.753 120.400 0.050 0.000 3.125 366 K HA -0.084 4.236 4.320 -0.000 0.000 0.268 366 K C -0.599 176.013 176.600 0.021 0.000 1.078 366 K CA 0.176 56.483 56.287 0.033 0.000 0.775 366 K CB -2.558 29.965 32.500 0.038 0.000 1.253 366 K HN 0.214 nan 8.250 nan 0.000 0.486 367 V N 1.575 121.492 119.914 0.005 0.000 2.583 367 V HA 0.247 4.367 4.120 -0.000 0.000 0.287 367 V C 1.272 177.333 176.094 -0.056 0.000 1.051 367 V CA 0.193 62.468 62.300 -0.042 0.000 1.010 367 V CB 1.571 33.351 31.823 -0.072 0.000 0.988 367 V HN 0.519 nan 8.190 nan 0.000 0.478 368 T N -0.319 114.203 114.554 -0.054 0.000 2.942 368 T HA 0.291 4.641 4.350 -0.000 0.000 0.289 368 T C 1.124 175.809 174.700 -0.025 0.000 1.044 368 T CA 0.131 62.215 62.100 -0.027 0.000 1.023 368 T CB 1.523 70.395 68.868 0.007 0.000 1.123 368 T HN 0.782 nan 8.240 nan 0.000 0.512 369 T N -2.209 112.374 114.554 0.049 0.000 3.077 369 T HA -0.104 4.245 4.350 -0.000 0.000 0.269 369 T C 1.206 176.104 174.700 0.331 0.000 1.146 369 T CA 1.198 63.434 62.100 0.225 0.000 1.091 369 T CB -0.485 68.626 68.868 0.404 0.000 0.892 369 T HN 0.751 nan 8.240 nan 0.000 0.533 370 D N 0.420 120.914 120.400 0.156 0.000 2.355 370 D HA 0.044 4.684 4.640 -0.000 0.000 0.218 370 D C 0.383 176.742 176.300 0.098 0.000 1.004 370 D CA 0.151 54.224 54.000 0.123 0.000 0.880 370 D CB 0.031 40.871 40.800 0.065 0.000 0.911 370 D HN 0.475 nan 8.370 nan 0.000 0.528 371 M N 0.182 119.823 119.600 0.069 0.000 2.363 371 M HA 0.318 4.798 4.480 -0.000 0.000 0.343 371 M C 1.413 177.744 176.300 0.051 0.000 1.165 371 M CA -0.624 54.680 55.300 0.007 0.000 1.046 371 M CB 2.153 34.700 32.600 -0.088 0.000 1.648 371 M HN -0.310 nan 8.290 nan 0.000 0.452 372 R N 0.722 121.246 120.500 0.039 0.000 2.083 372 R HA -0.168 4.172 4.340 -0.000 0.000 0.237 372 R C 1.802 178.122 176.300 0.033 0.000 1.137 372 R CA 1.305 57.456 56.100 0.085 0.000 0.951 372 R CB -0.459 29.855 30.300 0.023 0.000 0.851 372 R HN 0.526 nan 8.270 nan 0.000 0.434 373 L N 0.794 121.965 121.223 -0.086 0.000 2.447 373 L HA -0.107 4.233 4.340 -0.000 0.000 0.225 373 L C 1.909 178.683 176.870 -0.159 0.000 1.148 373 L CA 1.433 56.199 54.840 -0.124 0.000 0.808 373 L CB -0.348 41.584 42.059 -0.213 0.000 0.928 373 L HN 0.136 nan 8.230 nan 0.000 0.448 374 A N -2.056 120.609 122.820 -0.257 0.000 2.067 374 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 374 A C 1.594 178.698 177.584 -0.800 0.000 1.156 374 A CA 1.282 52.957 52.037 -0.603 0.000 0.683 374 A CB -0.575 17.929 19.000 -0.825 0.000 0.808 374 A HN 0.653 nan 8.150 nan 0.000 0.455 375 W N -0.509 120.824 121.300 0.055 0.000 3.471 375 W HA 0.284 4.944 4.660 -0.000 0.000 0.230 375 W C 0.323 176.949 176.519 0.179 0.000 1.105 375 W CA -0.374 57.032 57.345 0.102 0.000 1.631 375 W CB 0.180 29.681 29.460 0.069 0.000 0.848 375 W HN 0.021 nan 8.180 nan 0.000 0.766 376 E N 2.304 122.722 120.200 0.363 0.000 2.360 376 E HA 0.029 4.379 4.350 -0.000 0.000 0.269 376 E C -0.218 176.553 176.600 0.285 0.000 1.022 376 E CA -0.072 56.539 56.400 0.352 0.000 0.887 376 E CB 0.816 30.707 29.700 0.318 0.000 0.990 376 E HN 0.012 nan 8.360 nan 0.000 0.426 377 E N 4.617 124.992 120.200 0.291 0.000 2.220 377 E HA 0.020 4.369 4.350 -0.000 0.000 0.272 377 E C -1.851 174.945 176.600 0.326 0.000 1.099 377 E CA -1.642 54.867 56.400 0.182 0.000 0.907 377 E CB 0.658 30.355 29.700 -0.006 0.000 1.022 377 E HN 0.239 nan 8.360 nan 0.000 0.428 378 P HA -0.014 nan 4.420 nan 0.000 0.215 378 P C -0.283 177.272 177.300 0.424 0.000 1.157 378 P CA 0.234 63.514 63.100 0.300 0.000 0.856 378 P CB 0.116 31.882 31.700 0.109 0.000 0.786 379 F N -0.652 119.351 119.950 0.088 0.000 2.905 379 F HA -0.054 4.473 4.527 -0.000 0.000 0.291 379 F C 0.574 176.409 175.800 0.058 0.000 1.002 379 F CA 1.017 59.055 58.000 0.063 0.000 0.978 379 F CB -1.424 37.639 39.000 0.105 0.000 1.036 379 F HN 0.120 nan 8.300 nan 0.000 0.820 380 G N 0.325 109.142 108.800 0.027 0.000 2.576 380 G HA2 0.595 4.555 3.960 -0.000 0.000 0.290 380 G HA3 0.595 4.555 3.960 -0.000 0.000 0.290 380 G C -3.217 171.675 174.900 -0.013 0.000 1.442 380 G CA -0.819 44.295 45.100 0.023 0.000 0.792 380 G HN -0.102 nan 8.290 nan 0.000 0.491 381 P HA 0.331 nan 4.420 nan 0.000 0.230 381 P C -0.641 176.776 177.300 0.196 0.000 1.791 381 P CA -0.097 63.093 63.100 0.151 0.000 1.020 381 P CB 0.338 32.223 31.700 0.308 0.000 1.977 382 V N 3.805 123.734 119.914 0.025 0.000 2.524 382 V HA 0.328 4.447 4.120 -0.000 0.000 0.297 382 V C -0.312 175.775 176.094 -0.012 0.000 1.035 382 V CA -0.790 61.571 62.300 0.103 0.000 0.867 382 V CB 2.292 34.193 31.823 0.130 0.000 1.004 382 V HN 0.163 nan 8.190 nan 0.000 0.426 383 L N 8.568 129.823 121.223 0.052 0.000 2.343 383 L HA 0.806 5.146 4.340 -0.000 0.000 0.278 383 L C -2.609 174.323 176.870 0.104 0.000 0.996 383 L CA -1.697 53.135 54.840 -0.013 0.000 0.831 383 L CB 2.374 44.378 42.059 -0.093 0.000 1.232 383 L HN 0.420 nan 8.230 nan 0.000 0.413 384 P HA 0.342 nan 4.420 nan 0.000 0.292 384 P C -1.240 176.071 177.300 0.018 0.000 1.283 384 P CA -0.440 62.695 63.100 0.059 0.000 0.835 384 P CB 1.866 33.543 31.700 -0.038 0.000 1.017 385 I N 4.649 125.241 120.570 0.038 0.000 2.355 385 I HA 0.392 4.561 4.170 -0.000 0.000 0.288 385 I C 0.496 176.607 176.117 -0.010 0.000 0.999 385 I CA -0.822 60.485 61.300 0.010 0.000 1.163 385 I CB 0.960 38.975 38.000 0.025 0.000 1.316 385 I HN 0.266 nan 8.210 nan 0.000 0.454 386 I N 6.420 126.969 120.570 -0.035 0.000 2.355 386 I HA 0.367 4.537 4.170 -0.000 0.000 0.288 386 I C 0.416 176.519 176.117 -0.023 0.000 0.999 386 I CA -0.665 60.608 61.300 -0.045 0.000 1.163 386 I CB 1.075 39.019 38.000 -0.093 0.000 1.316 386 I HN 0.387 nan 8.210 nan 0.000 0.454 387 R N 5.365 125.858 120.500 -0.011 0.000 2.441 387 R HA 0.600 4.940 4.340 -0.000 0.000 0.284 387 R C -0.456 175.845 176.300 0.002 0.000 1.070 387 R CA -0.519 55.580 56.100 -0.001 0.000 1.047 387 R CB 1.581 31.883 30.300 0.004 0.000 1.016 387 R HN 0.539 nan 8.270 nan 0.000 0.477 388 V N -1.528 118.391 119.914 0.007 0.000 3.141 388 V HA 0.543 4.663 4.120 -0.000 0.000 0.312 388 V C 0.523 176.626 176.094 0.015 0.000 1.157 388 V CA -0.645 61.663 62.300 0.013 0.000 1.041 388 V CB 2.079 33.911 31.823 0.015 0.000 1.071 388 V HN 0.923 nan 8.190 nan 0.000 0.441 389 T N -1.981 112.583 114.554 0.017 0.000 3.040 389 T HA 0.483 4.833 4.350 -0.000 0.000 0.266 389 T C 0.425 175.136 174.700 0.019 0.000 1.005 389 T CA 0.468 62.579 62.100 0.017 0.000 0.906 389 T CB -0.555 68.323 68.868 0.016 0.000 1.082 389 T HN 1.753 nan 8.240 nan 0.000 0.531 390 S N -0.740 114.972 115.700 0.020 0.000 2.552 390 S HA 0.506 4.976 4.470 -0.000 0.000 0.272 390 S C 0.538 175.151 174.600 0.022 0.000 1.150 390 S CA -0.511 57.701 58.200 0.021 0.000 0.849 390 S CB 1.370 64.582 63.200 0.020 0.000 1.113 390 S HN -0.128 nan 8.310 nan 0.000 0.458 391 V N 1.550 121.477 119.914 0.021 0.000 2.407 391 V HA -0.133 3.987 4.120 -0.000 0.000 0.248 391 V C 2.485 178.591 176.094 0.020 0.000 1.055 391 V CA 2.471 64.783 62.300 0.020 0.000 1.049 391 V CB -1.224 30.609 31.823 0.017 0.000 0.662 391 V HN 0.928 nan 8.190 nan 0.000 0.455 392 E N 0.240 120.452 120.200 0.020 0.000 2.070 392 E HA -0.269 4.081 4.350 -0.000 0.000 0.197 392 E C 2.219 178.835 176.600 0.026 0.000 1.004 392 E CA 1.814 58.226 56.400 0.021 0.000 0.805 392 E CB -0.293 29.419 29.700 0.020 0.000 0.744 392 E HN 0.755 nan 8.360 nan 0.000 0.451 393 E N -0.022 120.194 120.200 0.028 0.000 2.072 393 E HA -0.137 4.212 4.350 -0.000 0.000 0.190 393 E C 1.997 178.619 176.600 0.037 0.000 0.982 393 E CA 0.888 57.308 56.400 0.034 0.000 0.803 393 E CB -0.111 29.607 29.700 0.031 0.000 0.755 393 E HN 0.236 nan 8.360 nan 0.000 0.453 394 A N 1.277 124.115 122.820 0.030 0.000 1.908 394 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 394 A C 2.162 179.767 177.584 0.034 0.000 1.181 394 A CA 1.416 53.469 52.037 0.028 0.000 0.627 394 A CB -0.648 18.367 19.000 0.025 0.000 0.818 394 A HN 0.358 nan 8.150 nan 0.000 0.445 395 I N -0.607 119.981 120.570 0.031 0.000 2.252 395 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 395 I C 2.520 178.665 176.117 0.047 0.000 1.102 395 I CA 1.527 62.846 61.300 0.031 0.000 1.385 395 I CB -0.453 37.559 38.000 0.021 0.000 1.064 395 I HN 0.446 nan 8.210 nan 0.000 0.414 396 E N 1.030 121.261 120.200 0.052 0.000 2.031 396 E HA -0.196 4.153 4.350 -0.000 0.000 0.193 396 E C 2.326 178.994 176.600 0.113 0.000 0.994 396 E CA 1.309 57.749 56.400 0.068 0.000 0.800 396 E CB -0.095 29.641 29.700 0.060 0.000 0.752 396 E HN 0.458 nan 8.360 nan 0.000 0.447 397 I N 0.830 121.473 120.570 0.121 0.000 2.208 397 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 397 I C 2.688 178.920 176.117 0.192 0.000 1.097 397 I CA 0.817 62.225 61.300 0.180 0.000 1.363 397 I CB -0.289 37.755 38.000 0.074 0.000 1.051 397 I HN 0.084 nan 8.210 nan 0.000 0.413 398 S N 0.983 116.751 115.700 0.112 0.000 2.355 398 S HA -0.146 4.323 4.470 -0.000 0.000 0.222 398 S C 1.795 176.475 174.600 0.135 0.000 1.031 398 S CA 1.490 59.754 58.200 0.106 0.000 0.993 398 S CB -0.206 63.030 63.200 0.061 0.000 0.859 398 S HN 0.408 nan 8.310 nan 0.000 0.453 399 N N 1.024 119.786 118.700 0.104 0.000 2.459 399 N HA -0.013 4.727 4.740 -0.000 0.000 0.181 399 N C 1.509 177.074 175.510 0.092 0.000 1.046 399 N CA 0.591 53.689 53.050 0.081 0.000 0.904 399 N CB -0.275 38.240 38.487 0.047 0.000 0.964 399 N HN 0.366 nan 8.380 nan 0.000 0.444 400 K N 1.223 121.713 120.400 0.151 0.000 2.148 400 K HA 0.021 4.340 4.320 -0.000 0.000 0.204 400 K C 0.705 177.343 176.600 0.063 0.000 1.050 400 K CA 0.247 56.594 56.287 0.100 0.000 0.942 400 K CB -0.313 32.300 32.500 0.188 0.000 0.724 400 K HN -0.002 nan 8.250 nan 0.000 0.446 401 S N 0.898 116.774 115.700 0.292 0.000 2.573 401 S HA -0.037 4.433 4.470 -0.000 0.000 0.277 401 S C 1.070 175.693 174.600 0.038 0.000 1.346 401 S CA -0.077 58.286 58.200 0.272 0.000 1.034 401 S CB 0.535 63.981 63.200 0.410 0.000 0.879 401 S HN 0.456 nan 8.310 nan 0.000 0.528 402 E N 2.585 122.709 120.200 -0.126 0.000 2.435 402 E HA -0.070 4.280 4.350 -0.000 0.000 0.195 402 E C -0.603 175.858 176.600 -0.233 0.000 1.029 402 E CA 0.517 56.770 56.400 -0.245 0.000 0.865 402 E CB -0.196 29.272 29.700 -0.386 0.000 0.833 402 E HN 0.716 nan 8.360 nan 0.000 0.510 403 Y N 0.370 120.720 120.300 0.083 0.000 2.334 403 Y HA 0.550 5.100 4.550 -0.000 0.000 0.328 403 Y C 1.139 177.073 175.900 0.057 0.000 1.130 403 Y CA -0.292 57.850 58.100 0.070 0.000 1.163 403 Y CB 2.080 40.596 38.460 0.092 0.000 1.207 403 Y HN 0.004 nan 8.280 nan 0.000 0.471 404 G N 2.456 111.375 108.800 0.199 0.000 4.876 404 G HA2 0.234 4.194 3.960 -0.000 0.000 0.219 404 G HA3 0.234 4.194 3.960 -0.000 0.000 0.219 404 G C -0.021 174.908 174.900 0.050 0.000 0.877 404 G CA -0.193 44.967 45.100 0.101 0.000 0.718 404 G HN 0.569 nan 8.290 nan 0.000 0.518 405 L N -0.054 121.207 121.223 0.063 0.000 1.971 405 L HA 0.395 4.734 4.340 -0.000 0.000 0.208 405 L C 1.207 178.078 176.870 0.003 0.000 1.083 405 L CA 1.930 56.773 54.840 0.005 0.000 0.753 405 L CB -0.359 41.729 42.059 0.049 0.000 0.893 405 L HN 0.392 nan 8.230 nan 0.000 0.436 406 Q N -2.502 117.331 119.800 0.054 0.000 2.605 406 Q HA 0.719 5.059 4.340 -0.000 0.000 0.296 406 Q C -1.617 174.420 176.000 0.063 0.000 1.056 406 Q CA -0.616 55.229 55.803 0.071 0.000 0.778 406 Q CB 2.347 31.174 28.738 0.148 0.000 1.497 406 Q HN 0.350 nan 8.270 nan 0.000 0.443 407 A N 0.330 123.187 122.820 0.062 0.000 2.606 407 A HA 0.763 5.083 4.320 -0.000 0.000 0.293 407 A C -1.467 176.128 177.584 0.019 0.000 1.082 407 A CA -0.532 51.526 52.037 0.035 0.000 0.685 407 A CB 2.062 21.066 19.000 0.006 0.000 1.284 407 A HN 0.430 nan 8.150 nan 0.000 0.408 408 S N 0.302 116.000 115.700 -0.003 0.000 2.500 408 S HA 0.721 5.190 4.470 -0.000 0.000 0.301 408 S C -0.769 173.734 174.600 -0.162 0.000 1.092 408 S CA -0.304 57.826 58.200 -0.118 0.000 1.030 408 S CB 0.900 64.064 63.200 -0.061 0.000 1.031 408 S HN 0.500 nan 8.310 nan 0.000 0.483 409 I N 3.034 123.401 120.570 -0.338 0.000 2.410 409 I HA 0.381 4.551 4.170 -0.000 0.000 0.286 409 I C -1.438 174.452 176.117 -0.379 0.000 1.009 409 I CA -0.456 60.705 61.300 -0.232 0.000 1.111 409 I CB 1.134 39.010 38.000 -0.208 0.000 1.262 409 I HN 0.500 nan 8.210 nan 0.000 0.443 410 F N 4.668 124.608 119.950 -0.016 0.000 2.334 410 F HA 0.565 5.091 4.527 -0.000 0.000 0.367 410 F C 0.546 176.349 175.800 0.006 0.000 1.115 410 F CA -0.286 57.716 58.000 0.003 0.000 1.116 410 F CB 1.557 40.565 39.000 0.014 0.000 1.230 410 F HN 0.365 nan 8.300 nan 0.000 0.484 411 T N 1.371 115.995 114.554 0.116 0.000 2.718 411 T HA 0.279 4.629 4.350 -0.000 0.000 0.306 411 T C -0.273 174.496 174.700 0.116 0.000 1.485 411 T CA -0.670 61.488 62.100 0.096 0.000 0.997 411 T CB 1.354 70.247 68.868 0.042 0.000 1.504 411 T HN 0.427 nan 8.240 nan 0.000 0.497 412 N N 1.128 119.903 118.700 0.125 0.000 2.171 412 N HA 0.149 4.888 4.740 -0.000 0.000 0.212 412 N C -0.822 174.799 175.510 0.185 0.000 1.184 412 N CA -0.067 53.082 53.050 0.165 0.000 0.888 412 N CB 0.659 39.220 38.487 0.124 0.000 1.038 412 N HN 0.573 nan 8.380 nan 0.000 0.517 413 D N 0.328 120.816 120.400 0.146 0.000 2.499 413 D HA 0.104 4.744 4.640 -0.000 0.000 0.225 413 D C 0.729 177.132 176.300 0.171 0.000 1.124 413 D CA -0.582 53.504 54.000 0.144 0.000 0.938 413 D CB 0.017 40.869 40.800 0.087 0.000 1.014 413 D HN -0.121 nan 8.370 nan 0.000 0.517 414 F N 2.907 122.903 119.950 0.076 0.000 2.069 414 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 414 F C -0.686 175.220 175.800 0.177 0.000 1.113 414 F CA 1.048 59.125 58.000 0.129 0.000 1.214 414 F CB -1.159 37.918 39.000 0.129 0.000 0.978 414 F HN 0.386 nan 8.300 nan 0.000 0.474 415 P HA -0.237 nan 4.420 nan 0.000 0.216 415 P C 1.591 178.976 177.300 0.141 0.000 1.154 415 P CA 2.051 65.252 63.100 0.169 0.000 0.865 415 P CB -0.166 31.596 31.700 0.103 0.000 0.789 416 R N -0.508 120.051 120.500 0.099 0.000 2.090 416 R HA -0.038 4.302 4.340 -0.000 0.000 0.228 416 R C 2.102 178.416 176.300 0.023 0.000 1.110 416 R CA 1.380 57.515 56.100 0.057 0.000 0.973 416 R CB -0.778 29.547 30.300 0.043 0.000 0.869 416 R HN 0.047 nan 8.270 nan 0.000 0.440 417 A N 0.457 123.262 122.820 -0.025 0.000 1.908 417 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 417 A C 1.956 179.439 177.584 -0.169 0.000 1.181 417 A CA 1.305 53.246 52.037 -0.160 0.000 0.627 417 A CB -0.787 17.992 19.000 -0.369 0.000 0.818 417 A HN 0.414 nan 8.150 nan 0.000 0.445 418 F N 0.319 120.167 119.950 -0.170 0.000 2.171 418 F HA -0.031 4.496 4.527 -0.000 0.000 0.300 418 F C 2.562 178.318 175.800 -0.073 0.000 1.090 418 F CA 1.303 59.234 58.000 -0.115 0.000 1.293 418 F CB -0.473 38.495 39.000 -0.053 0.000 1.013 418 F HN 0.295 nan 8.300 nan 0.000 0.486 419 G N -0.002 108.872 108.800 0.124 0.000 2.402 419 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 419 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 419 G C 1.724 176.631 174.900 0.011 0.000 1.162 419 G CA 0.966 46.105 45.100 0.066 0.000 0.777 419 G HN 0.367 nan 8.290 nan 0.000 0.539 420 I N 1.370 121.928 120.570 -0.020 0.000 2.315 420 I HA -0.116 4.054 4.170 -0.000 0.000 0.248 420 I C 3.247 179.324 176.117 -0.068 0.000 1.117 420 I CA 0.786 62.062 61.300 -0.040 0.000 1.404 420 I CB -0.156 37.814 38.000 -0.051 0.000 1.071 420 I HN 0.229 nan 8.210 nan 0.000 0.419 421 A N 0.771 123.519 122.820 -0.121 0.000 1.908 421 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 421 A C 2.196 179.720 177.584 -0.099 0.000 1.181 421 A CA 1.713 53.653 52.037 -0.162 0.000 0.627 421 A CB -0.587 18.226 19.000 -0.311 0.000 0.818 421 A HN 0.468 nan 8.150 nan 0.000 0.445 422 E N -0.348 119.819 120.200 -0.055 0.000 2.160 422 E HA -0.243 4.106 4.350 -0.000 0.000 0.195 422 E C 2.137 178.725 176.600 -0.020 0.000 0.991 422 E CA 1.453 57.840 56.400 -0.021 0.000 0.810 422 E CB -0.209 29.499 29.700 0.014 0.000 0.742 422 E HN 0.780 nan 8.360 nan 0.000 0.466 423 Q N 0.217 120.006 119.800 -0.020 0.000 2.269 423 Q HA 0.072 4.412 4.340 -0.000 0.000 0.201 423 Q C 0.482 176.474 176.000 -0.014 0.000 0.946 423 Q CA 0.141 55.938 55.803 -0.011 0.000 0.877 423 Q CB 0.197 28.933 28.738 -0.004 0.000 0.963 423 Q HN 0.237 nan 8.270 nan 0.000 0.472 424 L N 2.524 123.732 121.223 -0.026 0.000 2.418 424 L HA 0.039 4.379 4.340 -0.000 0.000 0.274 424 L C -0.002 176.857 176.870 -0.019 0.000 1.135 424 L CA 0.127 54.955 54.840 -0.020 0.000 0.870 424 L CB 0.347 42.384 42.059 -0.036 0.000 1.154 424 L HN 0.084 nan 8.230 nan 0.000 0.462 425 E N 4.111 124.309 120.200 -0.003 0.000 1.852 425 E HA 0.242 4.592 4.350 -0.000 0.000 0.276 425 E C -0.484 176.115 176.600 -0.002 0.000 1.163 425 E CA -0.212 56.185 56.400 -0.004 0.000 1.117 425 E CB 0.299 30.002 29.700 0.005 0.000 1.124 425 E HN 0.451 nan 8.360 nan 0.000 0.458 426 V N -2.118 117.783 119.914 -0.022 0.000 3.202 426 V HA 0.655 4.775 4.120 -0.000 0.000 0.306 426 V C 0.849 176.906 176.094 -0.063 0.000 1.283 426 V CA -0.579 61.704 62.300 -0.028 0.000 1.065 426 V CB 1.229 33.042 31.823 -0.016 0.000 1.079 426 V HN 0.317 nan 8.190 nan 0.000 0.448 427 G N -0.169 108.579 108.800 -0.086 0.000 2.408 427 G HA2 0.342 4.301 3.960 -0.000 0.000 0.213 427 G HA3 0.342 4.301 3.960 -0.000 0.000 0.213 427 G C 0.484 175.311 174.900 -0.121 0.000 1.177 427 G CA 1.048 46.073 45.100 -0.125 0.000 0.802 427 G HN 0.868 nan 8.290 nan 0.000 0.533 428 T N -0.043 114.457 114.554 -0.090 0.000 2.861 428 T HA 0.554 4.903 4.350 -0.000 0.000 0.287 428 T C -1.172 173.466 174.700 -0.104 0.000 1.003 428 T CA -0.338 61.694 62.100 -0.113 0.000 0.977 428 T CB 2.733 71.568 68.868 -0.055 0.000 0.996 428 T HN -0.061 nan 8.240 nan 0.000 0.448 429 V N 3.719 123.503 119.914 -0.217 0.000 2.444 429 V HA 0.379 4.498 4.120 -0.000 0.000 0.294 429 V C -0.825 175.080 176.094 -0.315 0.000 1.022 429 V CA -0.867 61.312 62.300 -0.201 0.000 0.850 429 V CB 1.114 32.793 31.823 -0.241 0.000 0.992 429 V HN 0.871 nan 8.190 nan 0.000 0.426 430 H N 4.211 123.173 119.070 -0.181 0.000 2.489 430 H HA 0.577 5.133 4.556 -0.000 0.000 0.322 430 H C -0.212 174.936 175.328 -0.300 0.000 1.091 430 H CA -0.335 55.599 56.048 -0.189 0.000 1.291 430 H CB 1.303 30.989 29.762 -0.125 0.000 1.436 430 H HN 0.526 nan 8.280 nan 0.000 0.480 431 I N 3.417 123.866 120.570 -0.202 0.000 2.304 431 I HA 0.065 4.235 4.170 -0.000 0.000 0.291 431 I C -0.029 175.964 176.117 -0.207 0.000 1.018 431 I CA -0.453 60.665 61.300 -0.304 0.000 1.260 431 I CB 0.573 38.306 38.000 -0.446 0.000 1.390 431 I HN 0.748 nan 8.210 nan 0.000 0.475 432 N N 4.295 122.741 118.700 -0.423 0.000 2.754 432 N HA -0.196 4.544 4.740 -0.000 0.000 0.248 432 N C -0.944 174.495 175.510 -0.119 0.000 1.093 432 N CA 0.729 53.616 53.050 -0.272 0.000 0.699 432 N CB -1.028 37.497 38.487 0.062 0.000 1.016 432 N HN 0.674 nan 8.380 nan 0.000 0.552 433 N N -0.134 118.384 118.700 -0.303 0.000 2.745 433 N HA 0.135 4.875 4.740 -0.000 0.000 0.256 433 N C -0.565 174.912 175.510 -0.056 0.000 1.268 433 N CA -0.653 52.383 53.050 -0.023 0.000 0.887 433 N CB 1.669 40.174 38.487 0.029 0.000 1.575 433 N HN 0.203 nan 8.380 nan 0.000 0.496 434 K N -0.591 119.845 120.400 0.060 0.000 2.230 434 K HA 0.247 4.567 4.320 -0.000 0.000 0.253 434 K C 0.296 176.768 176.600 -0.215 0.000 1.008 434 K CA -0.220 56.088 56.287 0.034 0.000 0.910 434 K CB 0.019 32.547 32.500 0.046 0.000 0.994 434 K HN 0.527 nan 8.250 nan 0.000 0.495 435 T N -0.465 113.988 114.554 -0.168 0.000 2.813 435 T HA 0.184 4.534 4.350 -0.000 0.000 0.297 435 T C -0.215 174.303 174.700 -0.303 0.000 1.036 435 T CA -0.531 61.399 62.100 -0.284 0.000 1.044 435 T CB 0.559 69.411 68.868 -0.026 0.000 0.993 435 T HN 0.821 nan 8.240 nan 0.000 0.535 436 Q N -0.671 118.963 119.800 -0.276 0.000 2.686 436 Q HA 0.300 4.640 4.340 -0.000 0.000 0.266 436 Q C 0.217 176.240 176.000 0.039 0.000 0.965 436 Q CA -1.142 54.584 55.803 -0.129 0.000 0.894 436 Q CB 0.986 29.616 28.738 -0.181 0.000 1.583 436 Q HN 0.634 nan 8.270 nan 0.000 0.405 437 R N 1.499 121.955 120.500 -0.073 0.000 2.189 437 R HA 0.102 4.442 4.340 -0.000 0.000 0.218 437 R C 0.666 176.926 176.300 -0.066 0.000 1.074 437 R CA 1.077 57.078 56.100 -0.165 0.000 0.991 437 R CB -0.557 29.352 30.300 -0.652 0.000 0.883 437 R HN 0.838 nan 8.270 nan 0.000 0.457 438 G N 1.115 109.866 108.800 -0.082 0.000 2.764 438 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.264 438 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.264 438 G C -0.290 174.517 174.900 -0.155 0.000 0.517 438 G CA 1.091 46.136 45.100 -0.092 0.000 1.109 438 G HN 0.419 nan 8.290 nan 0.000 0.249 439 T N 1.827 116.199 114.554 -0.304 0.000 2.779 439 T HA -0.150 4.199 4.350 -0.000 0.000 0.479 439 T C 0.767 175.197 174.700 -0.451 0.000 0.792 439 T CA 0.584 62.348 62.100 -0.560 0.000 2.536 439 T CB -0.661 67.533 68.868 -1.123 0.000 1.697 439 T HN 0.798 nan 8.240 nan 0.000 0.590 440 D N 1.738 121.940 120.400 -0.330 0.000 2.403 440 D HA -0.098 4.542 4.640 -0.000 0.000 0.227 440 D C 1.859 178.065 176.300 -0.155 0.000 0.995 440 D CA 0.852 54.724 54.000 -0.212 0.000 0.928 440 D CB 0.040 40.712 40.800 -0.214 0.000 0.887 440 D HN 0.798 nan 8.370 nan 0.000 0.529 441 N N 0.204 118.756 118.700 -0.248 0.000 2.415 441 N HA -0.106 4.634 4.740 -0.000 0.000 0.176 441 N C 0.788 176.507 175.510 0.349 0.000 1.042 441 N CA -0.038 52.987 53.050 -0.041 0.000 0.902 441 N CB -0.393 38.002 38.487 -0.154 0.000 0.986 441 N HN 0.170 nan 8.380 nan 0.000 0.447 442 F N 2.728 122.732 119.950 0.090 0.000 2.459 442 F HA 0.223 4.750 4.527 -0.000 0.000 0.346 442 F C -1.465 174.417 175.800 0.138 0.000 1.128 442 F CA -2.158 55.918 58.000 0.126 0.000 1.268 442 F CB 0.517 39.553 39.000 0.060 0.000 1.161 442 F HN -0.154 nan 8.300 nan 0.000 0.583 443 P HA -0.005 nan 4.420 nan 0.000 0.269 443 P C -1.119 176.194 177.300 0.023 0.000 1.209 443 P CA 0.156 63.078 63.100 -0.297 0.000 0.776 443 P CB 0.816 32.103 31.700 -0.689 0.000 0.876 444 F N 4.926 124.792 119.950 -0.141 0.000 2.671 444 F HA 0.542 5.068 4.527 -0.000 0.000 0.332 444 F C -1.237 174.529 175.800 -0.056 0.000 1.189 444 F CA -0.786 57.184 58.000 -0.051 0.000 0.988 444 F CB 0.809 39.808 39.000 -0.002 0.000 1.258 444 F HN 0.265 nan 8.300 nan 0.000 0.471 445 L N 3.220 124.034 121.223 -0.682 0.000 2.568 445 L HA 1.106 5.446 4.340 -0.000 0.000 0.257 445 L C -1.195 175.378 176.870 -0.496 0.000 1.024 445 L CA -1.095 53.422 54.840 -0.539 0.000 0.854 445 L CB 2.089 43.986 42.059 -0.271 0.000 1.460 445 L HN 0.715 nan 8.230 nan 0.000 0.409 446 G N 0.111 108.722 108.800 -0.316 0.000 2.617 446 G HA2 0.753 4.713 3.960 -0.000 0.000 0.306 446 G HA3 0.753 4.713 3.960 -0.000 0.000 0.306 446 G C -0.855 173.993 174.900 -0.088 0.000 1.360 446 G CA -0.219 44.770 45.100 -0.185 0.000 0.983 446 G HN 1.019 nan 8.290 nan 0.000 0.496 447 A N 1.750 124.539 122.820 -0.050 0.000 2.240 447 A HA 0.829 5.149 4.320 -0.000 0.000 0.292 447 A C 1.180 178.764 177.584 0.001 0.000 1.121 447 A CA 0.433 52.454 52.037 -0.027 0.000 0.851 447 A CB 0.228 19.214 19.000 -0.024 0.000 1.167 447 A HN 1.018 nan 8.150 nan 0.000 0.503 448 K N -1.157 119.239 120.400 -0.006 0.000 1.673 448 K HA -0.251 4.069 4.320 -0.000 0.000 0.127 448 K C 0.622 177.223 176.600 0.001 0.000 1.035 448 K CA 2.494 58.776 56.287 -0.009 0.000 0.314 448 K CB -0.793 31.699 32.500 -0.013 0.000 0.670 448 K HN 0.674 nan 8.250 nan 0.000 0.842 449 K N 0.696 121.099 120.400 0.004 0.000 2.446 449 K HA 0.189 4.508 4.320 -0.000 0.000 0.203 449 K C 0.736 177.421 176.600 0.141 0.000 1.027 449 K CA 0.281 56.587 56.287 0.031 0.000 1.166 449 K CB 0.535 33.003 32.500 -0.053 0.000 0.869 449 K HN 0.207 nan 8.250 nan 0.000 0.504 450 S N 0.364 116.149 115.700 0.141 0.000 2.524 450 S HA 0.134 4.604 4.470 -0.000 0.000 0.216 450 S C 0.680 175.325 174.600 0.075 0.000 0.987 450 S CA 0.252 58.545 58.200 0.155 0.000 0.909 450 S CB 0.671 63.941 63.200 0.117 0.000 0.781 450 S HN 0.584 nan 8.310 nan 0.000 0.521 451 G N 0.029 108.859 108.800 0.050 0.000 2.317 451 G HA2 0.553 4.513 3.960 -0.000 0.000 0.293 451 G HA3 0.553 4.513 3.960 -0.000 0.000 0.293 451 G C -2.181 172.730 174.900 0.019 0.000 1.287 451 G CA -0.110 45.011 45.100 0.036 0.000 0.850 451 G HN 0.482 nan 8.290 nan 0.000 0.515 452 A N -1.179 121.655 122.820 0.024 0.000 2.465 452 A HA 1.117 5.437 4.320 -0.000 0.000 0.292 452 A C 0.336 177.938 177.584 0.031 0.000 1.041 452 A CA 0.839 52.886 52.037 0.016 0.000 0.718 452 A CB 1.194 20.203 19.000 0.015 0.000 1.266 452 A HN 2.889 nan 8.150 nan 0.000 0.403 453 G N 0.142 108.957 108.800 0.025 0.000 2.699 453 G HA2 0.200 4.160 3.960 -0.000 0.000 0.686 453 G HA3 0.200 4.160 3.960 -0.000 0.000 0.686 453 G C -0.839 174.079 174.900 0.030 0.000 1.301 453 G CA -0.384 44.752 45.100 0.060 0.000 0.816 453 G HN 1.359 nan 8.290 nan 0.000 0.595 454 I N 2.165 122.771 120.570 0.060 0.000 2.355 454 I HA 0.303 4.473 4.170 -0.000 0.000 0.288 454 I C 0.757 176.941 176.117 0.111 0.000 0.999 454 I CA -0.877 60.424 61.300 0.001 0.000 1.163 454 I CB 1.483 39.448 38.000 -0.059 0.000 1.316 454 I HN 0.506 nan 8.210 nan 0.000 0.454 455 Q N 3.686 123.560 119.800 0.123 0.000 2.270 455 Q HA 0.649 4.989 4.340 -0.000 0.000 0.167 455 Q C 0.242 176.420 176.000 0.297 0.000 1.023 455 Q CA -0.434 55.524 55.803 0.258 0.000 1.070 455 Q CB 1.090 30.053 28.738 0.375 0.000 1.504 455 Q HN 0.855 nan 8.270 nan 0.000 0.536 456 G N -1.020 107.973 108.800 0.321 0.000 3.067 456 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.686 456 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.686 456 G C 0.446 175.564 174.900 0.363 0.000 1.119 456 G CA -0.334 44.983 45.100 0.362 0.000 0.790 456 G HN 0.268 nan 8.290 nan 0.000 0.605 457 V N 3.025 123.078 119.914 0.233 0.000 2.230 457 V HA -0.367 3.753 4.120 -0.000 0.000 0.256 457 V C 3.071 179.261 176.094 0.160 0.000 1.064 457 V CA 3.293 65.713 62.300 0.201 0.000 1.050 457 V CB -0.749 31.240 31.823 0.277 0.000 0.666 457 V HN 1.004 nan 8.190 nan 0.000 0.457 458 K N -1.102 119.357 120.400 0.097 0.000 2.020 458 K HA -0.249 4.071 4.320 -0.000 0.000 0.212 458 K C 2.150 178.649 176.600 -0.169 0.000 1.050 458 K CA 2.526 58.739 56.287 -0.122 0.000 0.929 458 K CB -0.400 31.889 32.500 -0.352 0.000 0.714 458 K HN 0.611 nan 8.250 nan 0.000 0.443 459 Y N 0.636 120.995 120.300 0.099 0.000 2.242 459 Y HA -0.135 4.415 4.550 -0.000 0.000 0.291 459 Y C 2.641 178.593 175.900 0.086 0.000 1.137 459 Y CA 1.129 59.283 58.100 0.089 0.000 1.181 459 Y CB -0.457 38.062 38.460 0.098 0.000 0.989 459 Y HN 0.070 nan 8.280 nan 0.000 0.527 460 S N 0.475 116.319 115.700 0.240 0.000 2.359 460 S HA -0.184 4.286 4.470 -0.000 0.000 0.224 460 S C 2.046 176.688 174.600 0.070 0.000 1.035 460 S CA 1.613 59.907 58.200 0.156 0.000 1.018 460 S CB -0.583 62.701 63.200 0.140 0.000 0.876 460 S HN 0.386 nan 8.310 nan 0.000 0.448 461 I N 1.469 122.071 120.570 0.053 0.000 2.179 461 I HA -0.171 3.999 4.170 -0.000 0.000 0.242 461 I C 2.842 178.966 176.117 0.011 0.000 1.088 461 I CA 1.270 62.580 61.300 0.016 0.000 1.357 461 I CB -0.410 37.595 38.000 0.008 0.000 1.051 461 I HN 0.289 nan 8.210 nan 0.000 0.409 462 E N 1.605 121.820 120.200 0.024 0.000 2.085 462 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 462 E C 2.208 178.849 176.600 0.067 0.000 0.994 462 E CA 1.735 58.157 56.400 0.036 0.000 0.801 462 E CB 0.006 29.729 29.700 0.039 0.000 0.743 462 E HN 0.473 nan 8.360 nan 0.000 0.453 463 A N 0.689 123.568 122.820 0.099 0.000 1.933 463 A HA -0.080 4.239 4.320 -0.000 0.000 0.218 463 A C 2.082 179.709 177.584 0.071 0.000 1.175 463 A CA 1.323 53.452 52.037 0.154 0.000 0.628 463 A CB -0.345 18.795 19.000 0.233 0.000 0.814 463 A HN 0.277 nan 8.150 nan 0.000 0.444 464 M N 0.989 120.500 119.600 -0.148 0.000 2.631 464 M HA 0.102 4.582 4.480 -0.000 0.000 0.241 464 M C -0.090 176.123 176.300 -0.145 0.000 1.255 464 M CA 0.270 55.326 55.300 -0.407 0.000 0.983 464 M CB -0.249 32.003 32.600 -0.580 0.000 1.580 464 M HN 0.495 nan 8.290 nan 0.000 0.464 465 T N -4.127 110.415 114.554 -0.020 0.000 2.896 465 T HA 0.625 4.975 4.350 -0.000 0.000 0.297 465 T C -0.365 174.368 174.700 0.054 0.000 1.108 465 T CA -0.715 61.398 62.100 0.023 0.000 1.004 465 T CB 2.889 71.778 68.868 0.034 0.000 1.159 465 T HN 0.015 nan 8.240 nan 0.000 0.499 466 T N -0.429 114.158 114.554 0.055 0.000 2.718 466 T HA 0.745 5.094 4.350 -0.000 0.000 0.267 466 T C -1.308 173.420 174.700 0.046 0.000 0.957 466 T CA -0.580 61.554 62.100 0.057 0.000 1.025 466 T CB 1.613 70.516 68.868 0.058 0.000 1.355 466 T HN 0.663 nan 8.240 nan 0.000 0.572 467 V N 1.716 121.654 119.914 0.040 0.000 2.823 467 V HA 0.761 4.881 4.120 -0.000 0.000 0.312 467 V C -1.065 175.047 176.094 0.030 0.000 1.072 467 V CA -0.740 61.580 62.300 0.034 0.000 0.937 467 V CB 2.089 33.929 31.823 0.029 0.000 1.013 467 V HN 0.848 nan 8.190 nan 0.000 0.430 468 K N 2.522 122.941 120.400 0.030 0.000 2.502 468 K HA 0.556 4.876 4.320 -0.000 0.000 0.254 468 K C -0.787 175.831 176.600 0.030 0.000 0.947 468 K CA 0.022 56.326 56.287 0.028 0.000 0.834 468 K CB 1.700 34.217 32.500 0.029 0.000 1.112 468 K HN 0.628 nan 8.250 nan 0.000 0.427 469 S N 3.573 119.289 115.700 0.027 0.000 2.442 469 S HA 0.568 5.038 4.470 -0.000 0.000 0.297 469 S C -1.021 173.604 174.600 0.043 0.000 1.131 469 S CA -0.587 57.631 58.200 0.031 0.000 1.092 469 S CB 0.642 63.852 63.200 0.018 0.000 0.998 469 S HN 0.335 nan 8.310 nan 0.000 0.478 470 V N 6.297 126.251 119.914 0.066 0.000 2.350 470 V HA 0.474 4.594 4.120 -0.000 0.000 0.285 470 V C -0.432 175.752 176.094 0.151 0.000 1.014 470 V CA -0.646 61.714 62.300 0.099 0.000 0.831 470 V CB 1.420 33.305 31.823 0.103 0.000 1.000 470 V HN 0.745 nan 8.190 nan 0.000 0.433 471 V N 6.612 126.606 119.914 0.134 0.000 2.513 471 V HA 0.735 4.855 4.120 -0.000 0.000 0.299 471 V C -0.401 175.821 176.094 0.213 0.000 1.035 471 V CA -0.494 61.871 62.300 0.107 0.000 0.889 471 V CB 1.361 33.200 31.823 0.027 0.000 0.988 471 V HN 0.831 nan 8.190 nan 0.000 0.440 472 F N 1.067 121.019 119.950 0.003 0.000 2.711 472 F HA 0.732 5.259 4.527 -0.000 0.000 0.313 472 F C -1.210 174.594 175.800 0.005 0.000 1.141 472 F CA -1.210 56.792 58.000 0.004 0.000 0.941 472 F CB 1.453 40.455 39.000 0.003 0.000 1.349 472 F HN 0.320 nan 8.300 nan 0.000 0.464 473 D N 2.185 122.667 120.400 0.137 0.000 2.193 473 D HA 0.451 5.091 4.640 -0.000 0.000 0.244 473 D C -0.110 176.271 176.300 0.134 0.000 1.064 473 D CA -0.022 53.985 54.000 0.010 0.000 0.845 473 D CB 2.501 43.325 40.800 0.040 0.000 1.148 473 D HN 0.528 nan 8.370 nan 0.000 0.464 474 I N 2.546 123.120 120.570 0.006 0.000 2.529 474 I HA 0.055 4.225 4.170 -0.000 0.000 0.284 474 I C 0.928 177.091 176.117 0.076 0.000 1.082 474 I CA -0.160 61.198 61.300 0.097 0.000 1.406 474 I CB 0.486 38.498 38.000 0.020 0.000 1.405 474 I HN -0.038 nan 8.210 nan 0.000 0.548 475 K N 0.000 120.455 120.400 0.091 0.000 2.780 475 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 475 K CA 0.000 56.322 56.287 0.058 0.000 0.838 475 K CB 0.000 32.535 32.500 0.058 0.000 1.064 475 K HN 0.000 nan 8.250 nan 0.000 0.543