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 3gg9_1_C DATA FIRST_RESID 11 DATA SEQUENCE SLKIAVLDDY QDAVRKLDCF SLLQDHEVKV FNNTVKGVGQ LAARVADVEA DATA SEQUENCE LVLIRERTRV TRQLLDRLPK LKIISQTGRV SRDXXGHIDL EACTDKGVVV DATA SEQUENCE LEGKGSPVAP AELTWALVMA AQRRIPQYVA SLKHGAWQQS GLKSTTMPPN DATA SEQUENCE FGIGRVLKGQ TLGIFGYGKI GQLVAGYGRA FGMNVLVWGR ENSKERARAD DATA SEQUENCE GFAVAESKDA LFEQSDVLSV HLRLNDETRS IITVADLTRM KPTALFVNTS DATA SEQUENCE RAELVEENGM VTALNRGRPG MAAIDVFETE PILQGHTLLR MENCICTPHI DATA SEQUENCE GYVERESYEM YFGIAFQNIL DILQGNVDSV ANPTALAPAL IR 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.702 174.600 0.170 0.000 1.055 11 S CA 0.000 58.234 58.200 0.057 0.000 1.107 11 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 12 L N 3.077 124.493 121.223 0.321 0.000 2.452 12 L HA 0.417 4.756 4.340 -0.001 0.000 0.267 12 L C 0.899 177.801 176.870 0.054 0.000 1.188 12 L CA -0.213 54.681 54.840 0.091 0.000 0.821 12 L CB 0.449 42.473 42.059 -0.058 0.000 1.102 12 L HN 0.439 nan 8.230 nan 0.000 0.470 13 K N 3.282 123.691 120.400 0.016 0.000 2.276 13 K HA 0.489 4.808 4.320 -0.001 0.000 0.285 13 K C -0.906 175.684 176.600 -0.017 0.000 1.062 13 K CA -0.277 56.014 56.287 0.007 0.000 0.918 13 K CB 0.575 33.086 32.500 0.018 0.000 1.055 13 K HN 0.431 nan 8.250 nan 0.000 0.477 14 I N 2.729 123.279 120.570 -0.035 0.000 2.465 14 I HA 0.353 4.522 4.170 -0.001 0.000 0.291 14 I C -0.397 175.726 176.117 0.010 0.000 1.014 14 I CA -0.970 60.303 61.300 -0.046 0.000 1.093 14 I CB 2.039 39.952 38.000 -0.146 0.000 1.267 14 I HN 0.545 nan 8.210 nan 0.000 0.431 15 A N 6.185 129.048 122.820 0.071 0.000 2.318 15 A HA 0.759 5.078 4.320 -0.001 0.000 0.324 15 A C -0.683 177.005 177.584 0.174 0.000 1.170 15 A CA -0.519 51.612 52.037 0.157 0.000 0.810 15 A CB 1.230 20.397 19.000 0.279 0.000 1.198 15 A HN 0.449 nan 8.150 nan 0.000 0.484 16 V N 4.224 124.249 119.914 0.185 0.000 2.370 16 V HA 0.345 4.465 4.120 -0.001 0.000 0.279 16 V C 0.109 176.344 176.094 0.236 0.000 1.029 16 V CA -0.303 62.126 62.300 0.215 0.000 0.870 16 V CB 0.831 32.783 31.823 0.215 0.000 0.984 16 V HN 0.779 nan 8.190 nan 0.000 0.451 17 L N 3.544 124.885 121.223 0.196 0.000 2.399 17 L HA 0.541 4.881 4.340 -0.001 0.000 0.265 17 L C 0.614 177.499 176.870 0.026 0.000 1.089 17 L CA -0.572 54.354 54.840 0.143 0.000 0.802 17 L CB 0.758 42.858 42.059 0.069 0.000 1.180 17 L HN 0.690 nan 8.230 nan 0.000 0.454 18 D N 0.310 120.662 120.400 -0.080 0.000 2.870 18 D HA -0.188 4.451 4.640 -0.001 0.000 0.228 18 D C -0.094 175.864 176.300 -0.570 0.000 1.147 18 D CA 0.859 54.635 54.000 -0.373 0.000 0.757 18 D CB -1.030 39.619 40.800 -0.252 0.000 1.091 18 D HN 0.624 nan 8.370 nan 0.000 0.429 19 D N -0.253 119.967 120.400 -0.300 0.000 2.563 19 D HA 0.113 4.753 4.640 -0.001 0.000 0.222 19 D C 1.172 177.385 176.300 -0.146 0.000 1.145 19 D CA -0.433 53.462 54.000 -0.176 0.000 1.001 19 D CB -0.291 40.450 40.800 -0.099 0.000 1.049 19 D HN 0.127 nan 8.370 nan 0.000 0.515 20 Y N 1.088 121.439 120.300 0.084 0.000 2.139 20 Y HA -0.234 4.316 4.550 -0.001 0.000 0.282 20 Y C 2.066 177.990 175.900 0.041 0.000 1.179 20 Y CA 1.279 59.415 58.100 0.059 0.000 1.161 20 Y CB -0.390 38.103 38.460 0.054 0.000 0.970 20 Y HN 0.418 nan 8.280 nan 0.000 0.511 21 Q N -0.610 119.299 119.800 0.180 0.000 2.319 21 Q HA 0.019 4.358 4.340 -0.001 0.000 0.202 21 Q C -0.183 175.841 176.000 0.039 0.000 0.896 21 Q CA 0.377 56.240 55.803 0.099 0.000 0.942 21 Q CB 0.282 29.070 28.738 0.084 0.000 1.083 21 Q HN 0.278 nan 8.270 nan 0.000 0.510 22 D N -0.993 119.414 120.400 0.013 0.000 2.723 22 D HA -0.225 4.414 4.640 -0.001 0.000 0.236 22 D C 0.444 176.697 176.300 -0.078 0.000 1.138 22 D CA 0.692 54.660 54.000 -0.052 0.000 0.676 22 D CB -0.834 39.935 40.800 -0.052 0.000 1.069 22 D HN 0.410 nan 8.370 nan 0.000 0.430 23 A N -0.917 121.881 122.820 -0.038 0.000 1.903 23 A HA 0.048 4.367 4.320 -0.001 0.000 0.213 23 A C 2.429 179.932 177.584 -0.135 0.000 1.185 23 A CA 1.243 53.272 52.037 -0.014 0.000 0.628 23 A CB -0.299 18.797 19.000 0.161 0.000 0.830 23 A HN 0.311 nan 8.150 nan 0.000 0.446 24 V N 1.811 121.554 119.914 -0.285 0.000 2.324 24 V HA -0.339 3.780 4.120 -0.001 0.000 0.250 24 V C 2.632 178.334 176.094 -0.654 0.000 1.060 24 V CA 2.444 64.441 62.300 -0.505 0.000 1.042 24 V CB -1.100 30.347 31.823 -0.626 0.000 0.650 24 V HN 0.828 nan 8.190 nan 0.000 0.450 25 R N 0.408 120.418 120.500 -0.816 0.000 2.316 25 R HA -0.084 4.256 4.340 -0.001 0.000 0.202 25 R C 1.721 177.665 176.300 -0.593 0.000 1.029 25 R CA 1.199 56.544 56.100 -1.258 0.000 1.018 25 R CB -0.256 29.562 30.300 -0.802 0.000 0.888 25 R HN 0.331 nan 8.270 nan 0.000 0.471 26 K N 0.447 120.655 120.400 -0.321 0.000 2.358 26 K HA 0.284 4.603 4.320 -0.001 0.000 0.197 26 K C 0.012 176.588 176.600 -0.039 0.000 1.025 26 K CA -0.109 56.102 56.287 -0.127 0.000 1.104 26 K CB 0.488 32.938 32.500 -0.084 0.000 0.855 26 K HN 0.065 nan 8.250 nan 0.000 0.531 27 L N 1.161 122.364 121.223 -0.033 0.000 2.464 27 L HA 0.017 4.357 4.340 -0.001 0.000 0.264 27 L C 0.901 177.862 176.870 0.151 0.000 1.199 27 L CA -0.193 54.691 54.840 0.074 0.000 0.818 27 L CB 0.559 42.668 42.059 0.082 0.000 1.102 27 L HN 0.149 nan 8.230 nan 0.000 0.473 28 D N 0.488 120.974 120.400 0.142 0.000 2.162 28 D HA -0.109 4.530 4.640 -0.001 0.000 0.203 28 D C 1.941 178.354 176.300 0.188 0.000 0.967 28 D CA 1.235 55.322 54.000 0.144 0.000 0.840 28 D CB -0.066 40.797 40.800 0.105 0.000 0.972 28 D HN 0.811 nan 8.370 nan 0.000 0.482 29 C N 0.168 119.592 119.300 0.206 0.000 2.460 29 C HA 0.037 4.497 4.460 -0.001 0.000 0.291 29 C C 2.255 177.504 174.990 0.431 0.000 1.493 29 C CA -0.558 58.609 59.018 0.250 0.000 1.748 29 C CB -2.238 25.612 27.740 0.184 0.000 1.656 29 C HN 0.056 nan 8.230 nan 0.000 0.576 30 F N 1.713 121.819 119.950 0.259 0.000 2.661 30 F HA 0.105 4.632 4.527 -0.001 0.000 0.298 30 F C 2.463 178.334 175.800 0.119 0.000 1.137 30 F CA 1.091 59.255 58.000 0.274 0.000 1.454 30 F CB -0.380 38.715 39.000 0.160 0.000 1.103 30 F HN 0.261 nan 8.300 nan 0.000 0.577 31 S N 0.147 115.933 115.700 0.143 0.000 2.419 31 S HA -0.114 4.355 4.470 -0.001 0.000 0.233 31 S C 2.125 176.711 174.600 -0.024 0.000 1.016 31 S CA 0.884 59.105 58.200 0.034 0.000 0.974 31 S CB -0.381 62.864 63.200 0.075 0.000 0.786 31 S HN 0.438 nan 8.310 nan 0.000 0.492 32 L N 0.597 121.842 121.223 0.037 0.000 2.349 32 L HA -0.056 4.284 4.340 -0.001 0.000 0.220 32 L C 1.035 177.868 176.870 -0.060 0.000 1.130 32 L CA 0.918 55.781 54.840 0.040 0.000 0.791 32 L CB -0.403 41.760 42.059 0.175 0.000 0.918 32 L HN 0.338 nan 8.230 nan 0.000 0.444 33 L N -0.072 121.002 121.223 -0.248 0.000 3.017 33 L HA 0.078 4.417 4.340 -0.001 0.000 0.255 33 L C 1.919 178.673 176.870 -0.194 0.000 1.247 33 L CA -0.166 54.525 54.840 -0.248 0.000 1.038 33 L CB 0.043 41.713 42.059 -0.648 0.000 1.380 33 L HN 0.302 nan 8.230 nan 0.000 0.548 34 Q N -0.956 118.744 119.800 -0.167 0.000 2.364 34 Q HA -0.160 4.179 4.340 -0.001 0.000 0.207 34 Q C 0.385 176.285 176.000 -0.167 0.000 0.970 34 Q CA 1.211 56.923 55.803 -0.151 0.000 0.888 34 Q CB -0.012 28.667 28.738 -0.098 0.000 0.951 34 Q HN 0.426 nan 8.270 nan 0.000 0.469 35 D N 0.266 120.511 120.400 -0.258 0.000 2.355 35 D HA 0.034 4.674 4.640 -0.001 0.000 0.218 35 D C 0.272 176.255 176.300 -0.528 0.000 1.004 35 D CA 0.451 54.200 54.000 -0.418 0.000 0.880 35 D CB 0.220 40.700 40.800 -0.532 0.000 0.911 35 D HN 0.391 nan 8.370 nan 0.000 0.528 36 H N 0.347 119.338 119.070 -0.131 0.000 2.754 36 H HA 0.377 4.933 4.556 -0.001 0.000 0.352 36 H C -0.053 175.201 175.328 -0.123 0.000 1.213 36 H CA -0.532 55.441 56.048 -0.125 0.000 1.244 36 H CB 1.093 30.763 29.762 -0.154 0.000 1.843 36 H HN -0.109 nan 8.280 nan 0.000 0.587 37 E N 1.336 121.566 120.200 0.050 0.000 2.115 37 E HA 0.378 4.727 4.350 -0.001 0.000 0.282 37 E C -0.835 175.750 176.600 -0.025 0.000 0.987 37 E CA -0.526 55.873 56.400 -0.003 0.000 0.797 37 E CB 1.525 31.226 29.700 0.001 0.000 1.086 37 E HN 0.133 nan 8.360 nan 0.000 0.397 38 V N 3.120 123.006 119.914 -0.047 0.000 2.448 38 V HA 0.356 4.475 4.120 -0.001 0.000 0.295 38 V C -0.264 175.818 176.094 -0.021 0.000 1.025 38 V CA -0.983 61.286 62.300 -0.052 0.000 0.859 38 V CB 1.473 33.223 31.823 -0.122 0.000 0.988 38 V HN 0.482 nan 8.190 nan 0.000 0.431 39 K N 3.860 124.221 120.400 -0.065 0.000 2.274 39 K HA 0.687 5.006 4.320 -0.001 0.000 0.262 39 K C -1.303 175.141 176.600 -0.261 0.000 0.961 39 K CA -0.426 55.735 56.287 -0.210 0.000 0.833 39 K CB 1.788 34.103 32.500 -0.307 0.000 1.102 39 K HN 0.456 nan 8.250 nan 0.000 0.436 40 V N 5.801 125.536 119.914 -0.298 0.000 2.384 40 V HA 0.480 4.600 4.120 -0.001 0.000 0.287 40 V C -0.572 175.294 176.094 -0.379 0.000 1.020 40 V CA -0.705 61.460 62.300 -0.226 0.000 0.850 40 V CB 0.560 32.298 31.823 -0.142 0.000 0.987 40 V HN 0.608 nan 8.190 nan 0.000 0.436 41 F N 2.754 122.686 119.950 -0.030 0.000 2.385 41 F HA 0.394 4.920 4.527 -0.001 0.000 0.336 41 F C 1.198 176.948 175.800 -0.084 0.000 1.100 41 F CA -0.236 57.737 58.000 -0.044 0.000 1.116 41 F CB 0.992 39.970 39.000 -0.037 0.000 1.166 41 F HN 0.479 nan 8.300 nan 0.000 0.511 42 N N 0.886 119.656 118.700 0.116 0.000 2.203 42 N HA 0.075 4.814 4.740 -0.001 0.000 0.207 42 N C -0.869 174.667 175.510 0.042 0.000 1.130 42 N CA -0.287 52.780 53.050 0.029 0.000 0.861 42 N CB 0.141 38.652 38.487 0.039 0.000 1.005 42 N HN 0.549 nan 8.380 nan 0.000 0.507 43 N N -1.037 117.694 118.700 0.051 0.000 3.157 43 N HA 0.312 5.052 4.740 -0.001 0.000 0.291 43 N C -1.326 174.196 175.510 0.019 0.000 1.515 43 N CA -0.485 52.618 53.050 0.088 0.000 0.807 43 N CB 0.927 39.494 38.487 0.133 0.000 1.672 43 N HN -0.342 nan 8.380 nan 0.000 0.592 44 T N 0.111 114.730 114.554 0.108 0.000 2.829 44 T HA 0.617 4.966 4.350 -0.001 0.000 0.280 44 T C -0.677 174.042 174.700 0.032 0.000 0.999 44 T CA -0.588 61.552 62.100 0.067 0.000 0.983 44 T CB 0.760 69.738 68.868 0.183 0.000 0.968 44 T HN 0.579 nan 8.240 nan 0.000 0.446 45 V N 1.425 121.326 119.914 -0.021 0.000 2.555 45 V HA 0.739 4.858 4.120 -0.001 0.000 0.302 45 V C -0.613 175.470 176.094 -0.018 0.000 1.038 45 V CA -0.999 61.283 62.300 -0.029 0.000 0.887 45 V CB 1.572 33.350 31.823 -0.076 0.000 0.991 45 V HN 0.711 nan 8.190 nan 0.000 0.434 46 K N 2.721 123.119 120.400 -0.002 0.000 2.208 46 K HA 0.859 5.179 4.320 -0.001 0.000 0.247 46 K C 0.105 176.704 176.600 -0.002 0.000 0.953 46 K CA -0.191 56.100 56.287 0.005 0.000 0.837 46 K CB 1.937 34.449 32.500 0.020 0.000 1.131 46 K HN 1.695 nan 8.250 nan 0.000 0.431 47 G N -0.183 108.618 108.800 0.001 0.000 2.788 47 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.686 47 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.686 47 G C 0.400 175.295 174.900 -0.008 0.000 1.147 47 G CA -0.619 44.481 45.100 -0.001 0.000 0.755 47 G HN 0.295 nan 8.290 nan 0.000 0.634 48 V N 2.388 122.299 119.914 -0.005 0.000 2.252 48 V HA -0.119 4.001 4.120 -0.001 0.000 0.249 48 V C 3.278 179.364 176.094 -0.015 0.000 1.056 48 V CA 3.495 65.790 62.300 -0.008 0.000 1.022 48 V CB -1.263 30.558 31.823 -0.004 0.000 0.641 48 V HN 1.631 nan 8.190 nan 0.000 0.445 49 G N -1.619 107.173 108.800 -0.012 0.000 2.446 49 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.217 49 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.217 49 G C 1.574 176.459 174.900 -0.025 0.000 1.168 49 G CA 1.138 46.229 45.100 -0.015 0.000 0.771 49 G HN 0.535 nan 8.290 nan 0.000 0.551 50 Q N -1.023 118.759 119.800 -0.029 0.000 2.083 50 Q HA 0.018 4.358 4.340 -0.001 0.000 0.198 50 Q C 2.484 178.440 176.000 -0.073 0.000 0.969 50 Q CA 0.644 56.420 55.803 -0.045 0.000 0.838 50 Q CB -0.163 28.552 28.738 -0.039 0.000 0.900 50 Q HN 0.367 nan 8.270 nan 0.000 0.436 51 L N 0.255 121.439 121.223 -0.066 0.000 2.027 51 L HA -0.048 4.291 4.340 -0.001 0.000 0.206 51 L C 2.185 179.010 176.870 -0.075 0.000 1.074 51 L CA 2.067 56.856 54.840 -0.085 0.000 0.745 51 L CB -1.176 40.851 42.059 -0.054 0.000 0.898 51 L HN 0.231 nan 8.230 nan 0.000 0.433 52 A N -0.673 122.119 122.820 -0.045 0.000 1.908 52 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 52 A C 2.447 180.010 177.584 -0.034 0.000 1.181 52 A CA 2.043 54.061 52.037 -0.032 0.000 0.627 52 A CB -1.068 17.921 19.000 -0.019 0.000 0.818 52 A HN 0.496 nan 8.150 nan 0.000 0.445 53 A N -0.452 122.344 122.820 -0.039 0.000 1.933 53 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 53 A C 2.241 179.798 177.584 -0.044 0.000 1.175 53 A CA 1.834 53.852 52.037 -0.031 0.000 0.628 53 A CB -0.477 18.506 19.000 -0.028 0.000 0.814 53 A HN 0.587 nan 8.150 nan 0.000 0.444 54 R N -0.095 120.342 120.500 -0.105 0.000 2.075 54 R HA -0.088 4.252 4.340 -0.001 0.000 0.232 54 R C 1.294 177.535 176.300 -0.098 0.000 1.126 54 R CA 1.940 57.922 56.100 -0.197 0.000 0.963 54 R CB -0.195 29.841 30.300 -0.439 0.000 0.858 54 R HN 0.543 nan 8.270 nan 0.000 0.435 55 V N -2.603 117.272 119.914 -0.064 0.000 3.043 55 V HA 0.481 4.601 4.120 -0.001 0.000 0.357 55 V C 1.267 177.374 176.094 0.022 0.000 1.372 55 V CA 0.265 62.573 62.300 0.013 0.000 1.214 55 V CB 0.317 32.144 31.823 0.007 0.000 1.224 55 V HN 0.269 nan 8.190 nan 0.000 0.507 56 A N 2.159 124.989 122.820 0.016 0.000 1.986 56 A HA -0.192 4.127 4.320 -0.001 0.000 0.220 56 A C 1.652 179.249 177.584 0.021 0.000 1.171 56 A CA 2.193 54.239 52.037 0.014 0.000 0.640 56 A CB -0.407 18.600 19.000 0.012 0.000 0.811 56 A HN 0.856 nan 8.150 nan 0.000 0.451 57 D N -0.991 119.428 120.400 0.032 0.000 2.501 57 D HA 0.212 4.852 4.640 -0.001 0.000 0.224 57 D C 0.266 176.584 176.300 0.031 0.000 1.202 57 D CA 0.190 54.207 54.000 0.029 0.000 0.829 57 D CB -0.852 39.965 40.800 0.028 0.000 1.023 57 D HN 0.371 nan 8.370 nan 0.000 0.499 58 V N -1.949 117.987 119.914 0.037 0.000 2.607 58 V HA 0.381 4.500 4.120 -0.001 0.000 0.289 58 V C 0.797 176.902 176.094 0.018 0.000 1.053 58 V CA -0.356 61.965 62.300 0.035 0.000 0.996 58 V CB 1.809 33.666 31.823 0.056 0.000 0.995 58 V HN -0.039 nan 8.190 nan 0.000 0.476 59 E N 3.241 123.446 120.200 0.008 0.000 2.307 59 E HA 0.439 4.788 4.350 -0.001 0.000 0.195 59 E C 0.650 177.242 176.600 -0.012 0.000 0.975 59 E CA 0.788 57.187 56.400 -0.002 0.000 0.878 59 E CB 0.786 30.483 29.700 -0.005 0.000 0.845 59 E HN 0.974 nan 8.360 nan 0.000 0.488 60 A N 1.149 123.959 122.820 -0.018 0.000 2.398 60 A HA 0.551 4.871 4.320 -0.001 0.000 0.301 60 A C -1.596 175.993 177.584 0.008 0.000 1.041 60 A CA -0.609 51.415 52.037 -0.022 0.000 0.711 60 A CB 1.213 20.171 19.000 -0.070 0.000 1.240 60 A HN 0.074 nan 8.150 nan 0.000 0.420 61 L N 2.909 124.148 121.223 0.027 0.000 2.305 61 L HA 0.619 4.958 4.340 -0.001 0.000 0.284 61 L C -0.781 176.139 176.870 0.083 0.000 1.013 61 L CA -0.325 54.550 54.840 0.059 0.000 0.819 61 L CB 1.810 43.899 42.059 0.050 0.000 1.227 61 L HN 0.445 nan 8.230 nan 0.000 0.417 62 V N 6.336 126.329 119.914 0.132 0.000 2.350 62 V HA 0.402 4.521 4.120 -0.001 0.000 0.276 62 V C 0.178 176.375 176.094 0.171 0.000 1.028 62 V CA -0.589 61.823 62.300 0.187 0.000 0.860 62 V CB 1.186 33.219 31.823 0.351 0.000 0.990 62 V HN 0.539 nan 8.190 nan 0.000 0.453 63 L N 5.693 126.986 121.223 0.117 0.000 2.325 63 L HA 0.574 4.913 4.340 -0.001 0.000 0.279 63 L C -0.225 176.669 176.870 0.039 0.000 1.054 63 L CA -0.540 54.356 54.840 0.094 0.000 0.804 63 L CB 1.626 43.752 42.059 0.113 0.000 1.200 63 L HN 0.476 nan 8.230 nan 0.000 0.436 64 I N 3.731 124.319 120.570 0.030 0.000 2.287 64 I HA 0.270 4.440 4.170 -0.001 0.000 0.290 64 I C 0.617 176.672 176.117 -0.104 0.000 1.069 64 I CA -0.423 60.854 61.300 -0.038 0.000 1.237 64 I CB 0.340 38.384 38.000 0.074 0.000 1.418 64 I HN 0.755 nan 8.210 nan 0.000 0.481 65 R N 4.068 124.481 120.500 -0.145 0.000 3.682 65 R HA -0.269 4.070 4.340 -0.001 0.000 0.519 65 R C 0.381 176.466 176.300 -0.359 0.000 0.241 65 R CA 1.668 57.648 56.100 -0.200 0.000 1.619 65 R CB -0.565 29.578 30.300 -0.263 0.000 0.923 65 R HN 0.639 nan 8.270 nan 0.000 0.598 66 E N 1.494 121.430 120.200 -0.440 0.000 2.370 66 E HA 0.070 4.419 4.350 -0.001 0.000 0.194 66 E C 1.270 177.670 176.600 -0.334 0.000 1.057 66 E CA -0.124 55.877 56.400 -0.665 0.000 1.011 66 E CB 0.268 29.706 29.700 -0.438 0.000 1.132 66 E HN 0.240 nan 8.360 nan 0.000 0.450 67 R N 0.162 120.537 120.500 -0.207 0.000 2.148 67 R HA 0.005 4.344 4.340 -0.001 0.000 0.227 67 R C 0.624 176.915 176.300 -0.015 0.000 1.103 67 R CA 0.851 56.911 56.100 -0.067 0.000 0.983 67 R CB 0.211 30.503 30.300 -0.013 0.000 0.874 67 R HN -0.104 nan 8.270 nan 0.000 0.451 68 T N 0.112 114.657 114.554 -0.015 0.000 2.881 68 T HA 0.325 4.675 4.350 -0.001 0.000 0.290 68 T C -0.870 173.898 174.700 0.113 0.000 1.000 68 T CA -0.662 61.463 62.100 0.041 0.000 0.978 68 T CB 2.468 71.357 68.868 0.035 0.000 0.997 68 T HN 0.011 nan 8.240 nan 0.000 0.443 69 R N 1.773 122.335 120.500 0.103 0.000 2.410 69 R HA 0.606 4.945 4.340 -0.001 0.000 0.288 69 R C -0.973 175.375 176.300 0.081 0.000 1.051 69 R CA -0.387 55.791 56.100 0.130 0.000 1.021 69 R CB 0.709 31.062 30.300 0.088 0.000 1.032 69 R HN 0.361 nan 8.270 nan 0.000 0.481 70 V N 4.250 124.197 119.914 0.056 0.000 2.304 70 V HA 0.218 4.337 4.120 -0.001 0.000 0.278 70 V C 0.263 176.355 176.094 -0.004 0.000 1.018 70 V CA -0.636 61.671 62.300 0.013 0.000 0.814 70 V CB 1.075 32.893 31.823 -0.009 0.000 1.021 70 V HN 0.974 nan 8.190 nan 0.000 0.440 71 T N 1.490 116.046 114.554 0.003 0.000 2.936 71 T HA 0.411 4.760 4.350 -0.001 0.000 0.282 71 T C 1.108 175.805 174.700 -0.005 0.000 1.003 71 T CA -0.549 61.551 62.100 -0.001 0.000 1.005 71 T CB 1.777 70.649 68.868 0.006 0.000 1.097 71 T HN 0.470 nan 8.240 nan 0.000 0.532 72 R N 0.165 120.662 120.500 -0.006 0.000 2.091 72 R HA -0.160 4.180 4.340 -0.001 0.000 0.238 72 R C 2.357 178.654 176.300 -0.004 0.000 1.136 72 R CA 1.850 57.947 56.100 -0.006 0.000 0.959 72 R CB -0.488 29.809 30.300 -0.005 0.000 0.856 72 R HN 0.747 nan 8.270 nan 0.000 0.437 73 Q N 0.302 120.101 119.800 -0.002 0.000 2.096 73 Q HA -0.177 4.162 4.340 -0.001 0.000 0.204 73 Q C 1.976 177.974 176.000 -0.003 0.000 0.982 73 Q CA 1.670 57.472 55.803 -0.002 0.000 0.850 73 Q CB -0.262 28.477 28.738 0.000 0.000 0.901 73 Q HN 0.290 nan 8.270 nan 0.000 0.422 74 L N -0.232 120.989 121.223 -0.003 0.000 2.046 74 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 74 L C 1.724 178.592 176.870 -0.005 0.000 1.077 74 L CA 1.616 56.453 54.840 -0.004 0.000 0.747 74 L CB -0.356 41.701 42.059 -0.004 0.000 0.896 74 L HN 0.241 nan 8.230 nan 0.000 0.432 75 L N -0.584 120.636 121.223 -0.005 0.000 2.141 75 L HA -0.189 4.151 4.340 -0.001 0.000 0.209 75 L C 2.099 178.966 176.870 -0.005 0.000 1.094 75 L CA 1.018 55.854 54.840 -0.006 0.000 0.763 75 L CB -0.853 41.201 42.059 -0.008 0.000 0.908 75 L HN 0.264 nan 8.230 nan 0.000 0.437 76 D N 0.288 120.685 120.400 -0.004 0.000 2.221 76 D HA -0.173 4.467 4.640 -0.001 0.000 0.204 76 D C 2.002 178.300 176.300 -0.003 0.000 0.982 76 D CA 1.201 55.199 54.000 -0.003 0.000 0.857 76 D CB -0.061 40.738 40.800 -0.003 0.000 0.934 76 D HN 0.277 nan 8.370 nan 0.000 0.475 77 R N -0.593 119.905 120.500 -0.003 0.000 2.362 77 R HA 0.287 4.626 4.340 -0.001 0.000 0.227 77 R C 0.269 176.568 176.300 -0.002 0.000 0.905 77 R CA -0.001 56.097 56.100 -0.003 0.000 1.067 77 R CB 0.593 30.890 30.300 -0.005 0.000 1.078 77 R HN 0.058 nan 8.270 nan 0.000 0.516 78 L N 1.503 122.725 121.223 -0.002 0.000 2.732 78 L HA 0.313 4.652 4.340 -0.001 0.000 0.246 78 L C -1.739 175.132 176.870 0.000 0.000 1.407 78 L CA -1.252 53.588 54.840 -0.000 0.000 0.861 78 L CB 1.357 43.416 42.059 -0.000 0.000 1.161 78 L HN -0.106 nan 8.230 nan 0.000 0.510 79 P HA -0.181 nan 4.420 nan 0.000 0.222 79 P C 1.259 178.560 177.300 0.001 0.000 1.147 79 P CA 1.115 64.215 63.100 0.000 0.000 0.790 79 P CB 0.438 32.138 31.700 0.001 0.000 0.780 80 K N -0.805 119.596 120.400 0.003 0.000 2.366 80 K HA 0.001 4.320 4.320 -0.001 0.000 0.198 80 K C 0.760 177.362 176.600 0.003 0.000 1.044 80 K CA -0.234 56.056 56.287 0.004 0.000 0.973 80 K CB -0.323 32.181 32.500 0.007 0.000 0.767 80 K HN 0.027 nan 8.250 nan 0.000 0.475 81 L N 1.797 123.021 121.223 0.003 0.000 2.462 81 L HA 0.004 4.343 4.340 -0.001 0.000 0.272 81 L C 0.420 177.288 176.870 -0.003 0.000 1.166 81 L CA 0.808 55.649 54.840 0.001 0.000 0.880 81 L CB 0.728 42.788 42.059 0.002 0.000 1.142 81 L HN 0.000 nan 8.230 nan 0.000 0.473 82 K N 5.134 125.531 120.400 -0.005 0.000 2.387 82 K HA 0.357 4.676 4.320 -0.001 0.000 0.197 82 K C -0.292 176.302 176.600 -0.010 0.000 1.127 82 K CA 0.258 56.540 56.287 -0.008 0.000 0.950 82 K CB 0.783 33.278 32.500 -0.008 0.000 1.017 82 K HN 0.445 nan 8.250 nan 0.000 0.519 83 I N 1.733 122.297 120.570 -0.011 0.000 2.569 83 I HA 0.323 4.492 4.170 -0.001 0.000 0.290 83 I C -1.048 175.067 176.117 -0.004 0.000 1.088 83 I CA -0.704 60.589 61.300 -0.011 0.000 1.047 83 I CB 2.458 40.446 38.000 -0.020 0.000 1.237 83 I HN -0.095 nan 8.210 nan 0.000 0.421 84 I N 4.550 125.119 120.570 -0.003 0.000 2.382 84 I HA 0.239 4.408 4.170 -0.001 0.000 0.285 84 I C 0.004 176.126 176.117 0.010 0.000 1.007 84 I CA -0.215 61.089 61.300 0.007 0.000 1.142 84 I CB 1.728 39.725 38.000 -0.004 0.000 1.289 84 I HN 0.448 nan 8.210 nan 0.000 0.453 85 S N 5.354 121.072 115.700 0.031 0.000 2.404 85 S HA 0.267 4.736 4.470 -0.001 0.000 0.309 85 S C -0.327 174.292 174.600 0.031 0.000 1.076 85 S CA -0.497 57.724 58.200 0.036 0.000 1.095 85 S CB 0.440 63.685 63.200 0.076 0.000 0.972 85 S HN 0.511 nan 8.310 nan 0.000 0.484 86 Q N 3.466 123.266 119.800 -0.000 0.000 2.288 86 Q HA 0.331 4.670 4.340 -0.001 0.000 0.254 86 Q C -0.050 175.899 176.000 -0.085 0.000 0.932 86 Q CA -0.208 55.588 55.803 -0.012 0.000 0.902 86 Q CB 0.867 29.606 28.738 0.002 0.000 1.203 86 Q HN 0.689 nan 8.270 nan 0.000 0.415 87 T N 1.423 115.890 114.554 -0.146 0.000 2.851 87 T HA 0.616 4.966 4.350 -0.001 0.000 0.298 87 T C 0.770 175.402 174.700 -0.113 0.000 0.977 87 T CA -0.073 61.887 62.100 -0.233 0.000 1.126 87 T CB 0.747 69.348 68.868 -0.445 0.000 0.916 87 T HN 1.045 nan 8.240 nan 0.000 0.529 88 G N 2.617 111.262 108.800 -0.259 0.000 2.569 88 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.259 88 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.259 88 G C -0.103 174.718 174.900 -0.131 0.000 1.263 88 G CA -0.093 44.844 45.100 -0.272 0.000 0.928 88 G HN 1.146 nan 8.290 nan 0.000 0.572 89 R N -0.365 120.091 120.500 -0.072 0.000 2.539 89 R HA 0.483 4.822 4.340 -0.001 0.000 0.275 89 R C -0.498 175.805 176.300 0.006 0.000 1.077 89 R CA -0.168 55.910 56.100 -0.036 0.000 1.097 89 R CB 0.794 31.084 30.300 -0.017 0.000 1.018 89 R HN 0.649 nan 8.270 nan 0.000 0.483 90 V N 3.735 123.646 119.914 -0.006 0.000 2.384 90 V HA 0.230 4.350 4.120 -0.001 0.000 0.287 90 V C 0.071 176.162 176.094 -0.005 0.000 1.020 90 V CA -0.689 61.608 62.300 -0.004 0.000 0.850 90 V CB 1.427 33.227 31.823 -0.039 0.000 0.987 90 V HN 0.967 nan 8.190 nan 0.000 0.436 91 S N 5.317 121.023 115.700 0.009 0.000 2.617 91 S HA 0.590 5.060 4.470 -0.001 0.000 0.283 91 S C 0.092 174.687 174.600 -0.008 0.000 1.189 91 S CA -0.970 57.236 58.200 0.009 0.000 1.036 91 S CB 1.571 64.791 63.200 0.033 0.000 1.014 91 S HN 0.623 nan 8.310 nan 0.000 0.522 92 R N 2.012 122.509 120.500 -0.005 0.000 3.130 92 R HA 0.355 4.695 4.340 -0.001 0.000 0.348 92 R C -0.983 175.315 176.300 -0.004 0.000 1.241 92 R CA -0.316 55.778 56.100 -0.010 0.000 1.141 92 R CB -1.081 29.213 30.300 -0.010 0.000 1.453 92 R HN 0.883 nan 8.270 nan 0.000 0.590 97 H N -0.496 118.577 119.070 0.004 0.000 2.595 97 H HA 0.393 4.948 4.556 -0.001 0.000 0.265 97 H C 0.589 175.918 175.328 0.002 0.000 0.953 97 H CA 0.168 56.219 56.048 0.005 0.000 1.197 97 H CB 0.428 30.193 29.762 0.006 0.000 1.438 97 H HN 0.267 nan 8.280 nan 0.000 0.531 98 I N 2.617 122.909 120.570 -0.463 0.000 2.359 98 I HA 0.054 4.224 4.170 -0.001 0.000 0.294 98 I C -0.053 175.976 176.117 -0.145 0.000 0.987 98 I CA -0.729 60.399 61.300 -0.288 0.000 1.225 98 I CB 1.712 39.504 38.000 -0.347 0.000 1.366 98 I HN -0.056 nan 8.210 nan 0.000 0.466 99 D N 6.856 127.206 120.400 -0.083 0.000 2.402 99 D HA 0.098 4.737 4.640 -0.001 0.000 0.235 99 D C 0.814 177.083 176.300 -0.053 0.000 1.226 99 D CA -0.285 53.683 54.000 -0.052 0.000 0.918 99 D CB 1.020 41.802 40.800 -0.030 0.000 1.043 99 D HN 0.301 nan 8.370 nan 0.000 0.506 100 L N 3.223 124.413 121.223 -0.055 0.000 2.217 100 L HA -0.049 4.290 4.340 -0.001 0.000 0.211 100 L C 2.021 178.872 176.870 -0.032 0.000 1.107 100 L CA 0.928 55.740 54.840 -0.047 0.000 0.783 100 L CB -1.079 40.953 42.059 -0.046 0.000 0.919 100 L HN 0.370 nan 8.230 nan 0.000 0.442 101 E N 0.462 120.646 120.200 -0.026 0.000 2.072 101 E HA -0.093 4.256 4.350 -0.001 0.000 0.191 101 E C 2.332 178.922 176.600 -0.017 0.000 0.985 101 E CA 1.426 57.815 56.400 -0.019 0.000 0.801 101 E CB -0.078 29.613 29.700 -0.015 0.000 0.750 101 E HN 0.376 nan 8.360 nan 0.000 0.452 102 A N -0.390 122.419 122.820 -0.018 0.000 1.929 102 A HA -0.160 4.159 4.320 -0.001 0.000 0.216 102 A C 2.424 179.998 177.584 -0.017 0.000 1.176 102 A CA 1.256 53.284 52.037 -0.016 0.000 0.628 102 A CB -0.818 18.173 19.000 -0.015 0.000 0.816 102 A HN 0.436 nan 8.150 nan 0.000 0.444 103 C N -1.067 118.219 119.300 -0.022 0.000 2.425 103 C HA -0.073 4.386 4.460 -0.001 0.000 0.277 103 C C 3.044 178.023 174.990 -0.018 0.000 1.280 103 C CA 1.582 60.586 59.018 -0.022 0.000 1.744 103 C CB -1.399 26.322 27.740 -0.031 0.000 1.989 103 C HN 0.642 nan 8.230 nan 0.000 0.491 104 T N 0.742 115.285 114.554 -0.018 0.000 2.674 104 T HA -0.149 4.200 4.350 -0.001 0.000 0.265 104 T C 1.267 175.960 174.700 -0.011 0.000 1.039 104 T CA 1.703 63.794 62.100 -0.015 0.000 1.150 104 T CB -0.445 68.414 68.868 -0.015 0.000 0.864 104 T HN 0.485 nan 8.240 nan 0.000 0.427 105 D N 1.044 121.437 120.400 -0.011 0.000 2.265 105 D HA -0.042 4.598 4.640 -0.001 0.000 0.208 105 D C 1.672 177.967 176.300 -0.008 0.000 0.977 105 D CA 1.047 55.042 54.000 -0.008 0.000 0.871 105 D CB -0.079 40.717 40.800 -0.008 0.000 0.925 105 D HN 0.400 nan 8.370 nan 0.000 0.485 106 K N -1.197 119.197 120.400 -0.009 0.000 2.374 106 K HA 0.293 4.612 4.320 -0.001 0.000 0.202 106 K C 0.979 177.574 176.600 -0.007 0.000 1.040 106 K CA 0.330 56.613 56.287 -0.007 0.000 1.085 106 K CB 1.349 33.844 32.500 -0.008 0.000 0.873 106 K HN 0.040 nan 8.250 nan 0.000 0.539 107 G N 1.341 110.136 108.800 -0.008 0.000 2.143 107 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.248 107 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.248 107 G C 0.005 174.899 174.900 -0.009 0.000 0.991 107 G CA -0.043 45.052 45.100 -0.008 0.000 0.689 107 G HN 0.112 nan 8.290 nan 0.000 0.522 108 V N 0.813 120.720 119.914 -0.011 0.000 2.432 108 V HA 0.463 4.582 4.120 -0.001 0.000 0.271 108 V C 0.901 176.986 176.094 -0.015 0.000 1.046 108 V CA -0.632 61.661 62.300 -0.012 0.000 0.945 108 V CB 1.742 33.557 31.823 -0.013 0.000 0.992 108 V HN 0.176 nan 8.190 nan 0.000 0.471 109 V N 6.604 126.510 119.914 -0.014 0.000 2.385 109 V HA 0.208 4.328 4.120 -0.001 0.000 0.269 109 V C 0.125 176.208 176.094 -0.018 0.000 1.043 109 V CA -0.203 62.087 62.300 -0.016 0.000 0.906 109 V CB 1.721 33.536 31.823 -0.013 0.000 0.995 109 V HN 0.649 nan 8.190 nan 0.000 0.467 110 V N 7.919 127.818 119.914 -0.024 0.000 2.368 110 V HA 0.330 4.449 4.120 -0.001 0.000 0.266 110 V C 0.240 176.318 176.094 -0.027 0.000 1.045 110 V CA -0.325 61.957 62.300 -0.030 0.000 0.899 110 V CB 0.906 32.701 31.823 -0.046 0.000 1.006 110 V HN 0.592 nan 8.190 nan 0.000 0.470 111 L N 4.315 125.526 121.223 -0.021 0.000 2.395 111 L HA 0.571 4.910 4.340 -0.001 0.000 0.269 111 L C 0.293 177.144 176.870 -0.031 0.000 1.133 111 L CA -0.122 54.705 54.840 -0.022 0.000 0.812 111 L CB 0.999 43.052 42.059 -0.011 0.000 1.125 111 L HN 0.634 nan 8.230 nan 0.000 0.452 112 E N 0.296 120.472 120.200 -0.040 0.000 2.238 112 E HA 0.599 4.948 4.350 -0.001 0.000 0.267 112 E C -0.700 175.854 176.600 -0.076 0.000 0.887 112 E CA -0.558 55.809 56.400 -0.054 0.000 0.769 112 E CB 2.154 31.826 29.700 -0.048 0.000 1.187 112 E HN 0.688 nan 8.360 nan 0.000 0.416 113 G N 2.351 111.084 108.800 -0.113 0.000 2.887 113 G HA2 0.345 4.305 3.960 -0.001 0.000 0.277 113 G HA3 0.345 4.305 3.960 -0.001 0.000 0.277 113 G C -0.858 173.923 174.900 -0.199 0.000 1.346 113 G CA -0.527 44.472 45.100 -0.168 0.000 1.058 113 G HN 0.327 nan 8.290 nan 0.000 0.535 114 K N 0.135 120.370 120.400 -0.275 0.000 2.183 114 K HA 0.435 4.755 4.320 -0.001 0.000 0.274 114 K C 0.352 176.706 176.600 -0.411 0.000 1.009 114 K CA -0.311 55.820 56.287 -0.260 0.000 0.888 114 K CB 1.352 33.736 32.500 -0.193 0.000 1.078 114 K HN 0.540 nan 8.250 nan 0.000 0.459 115 G N 0.681 109.346 108.800 -0.226 0.000 2.448 115 G HA2 0.266 4.225 3.960 -0.001 0.000 0.285 115 G HA3 0.266 4.225 3.960 -0.001 0.000 0.285 115 G C -0.696 174.221 174.900 0.029 0.000 1.176 115 G CA -0.202 44.832 45.100 -0.109 0.000 0.852 115 G HN 0.398 nan 8.290 nan 0.000 0.530 116 S N 0.605 116.467 115.700 0.269 0.000 2.547 116 S HA 0.687 5.156 4.470 -0.001 0.000 0.281 116 S C -2.048 172.720 174.600 0.281 0.000 1.118 116 S CA -1.249 57.112 58.200 0.268 0.000 0.947 116 S CB 2.466 65.869 63.200 0.338 0.000 1.053 116 S HN 0.407 nan 8.310 nan 0.000 0.482 117 P HA 0.193 nan 4.420 nan 0.000 0.275 117 P C 1.126 178.414 177.300 -0.020 0.000 1.310 117 P CA -0.026 63.104 63.100 0.051 0.000 0.904 117 P CB 0.330 32.029 31.700 -0.002 0.000 1.381 118 V N 0.837 120.754 119.914 0.005 0.000 2.302 118 V HA -0.051 4.068 4.120 -0.001 0.000 0.243 118 V C 2.333 178.411 176.094 -0.027 0.000 1.036 118 V CA 2.125 64.425 62.300 0.001 0.000 1.020 118 V CB -1.058 30.783 31.823 0.030 0.000 0.657 118 V HN 0.104 nan 8.190 nan 0.000 0.453 119 A N 1.512 124.291 122.820 -0.069 0.000 1.892 119 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 119 A C 0.711 178.157 177.584 -0.229 0.000 1.188 119 A CA 2.261 54.216 52.037 -0.137 0.000 0.631 119 A CB -2.152 16.756 19.000 -0.153 0.000 0.822 119 A HN 0.677 nan 8.150 nan 0.000 0.447 120 P HA -0.016 nan 4.420 nan 0.000 0.225 120 P C 1.433 178.684 177.300 -0.081 0.000 1.156 120 P CA 1.589 64.493 63.100 -0.327 0.000 0.787 120 P CB -0.049 31.361 31.700 -0.482 0.000 0.802 121 A N 0.863 123.663 122.820 -0.034 0.000 1.897 121 A HA -0.138 4.181 4.320 -0.001 0.000 0.215 121 A C 2.233 179.959 177.584 0.236 0.000 1.181 121 A CA 1.228 53.315 52.037 0.084 0.000 0.620 121 A CB -1.099 17.910 19.000 0.015 0.000 0.821 121 A HN 0.126 nan 8.150 nan 0.000 0.443 122 E N -0.415 119.868 120.200 0.138 0.000 2.152 122 E HA -0.092 4.257 4.350 -0.001 0.000 0.192 122 E C 1.913 178.536 176.600 0.038 0.000 0.983 122 E CA 0.582 57.025 56.400 0.071 0.000 0.818 122 E CB -0.138 29.575 29.700 0.022 0.000 0.758 122 E HN 0.502 nan 8.360 nan 0.000 0.467 123 L N 1.163 122.388 121.223 0.003 0.000 2.072 123 L HA -0.118 4.221 4.340 -0.001 0.000 0.205 123 L C 1.990 178.860 176.870 0.001 0.000 1.079 123 L CA 1.689 56.515 54.840 -0.024 0.000 0.752 123 L CB -0.864 41.157 42.059 -0.064 0.000 0.906 123 L HN 0.134 nan 8.230 nan 0.000 0.436 124 T N -0.811 113.779 114.554 0.060 0.000 2.720 124 T HA -0.275 4.074 4.350 -0.001 0.000 0.268 124 T C 1.537 176.302 174.700 0.109 0.000 1.037 124 T CA 1.763 63.923 62.100 0.100 0.000 1.144 124 T CB -0.393 68.624 68.868 0.249 0.000 0.864 124 T HN 0.540 nan 8.240 nan 0.000 0.444 125 W N 1.337 122.594 121.300 -0.072 0.000 2.409 125 W HA -0.026 4.633 4.660 -0.002 0.000 0.299 125 W C 2.724 179.122 176.519 -0.202 0.000 1.203 125 W CA 0.787 58.027 57.345 -0.176 0.000 1.298 125 W CB -0.325 28.909 29.460 -0.377 0.000 1.127 125 W HN 0.291 nan 8.180 nan 0.000 0.528 126 A N 0.808 123.595 122.820 -0.055 0.000 1.927 126 A HA -0.256 4.063 4.320 -0.001 0.000 0.220 126 A C 2.044 179.522 177.584 -0.178 0.000 1.185 126 A CA 1.906 53.872 52.037 -0.118 0.000 0.639 126 A CB -1.195 17.766 19.000 -0.066 0.000 0.820 126 A HN 0.349 nan 8.150 nan 0.000 0.451 127 L N -0.854 120.274 121.223 -0.159 0.000 2.156 127 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 127 L C 2.513 179.230 176.870 -0.256 0.000 1.095 127 L CA 0.721 55.458 54.840 -0.171 0.000 0.770 127 L CB -0.449 41.533 42.059 -0.128 0.000 0.914 127 L HN 0.262 nan 8.230 nan 0.000 0.439 128 V N -0.000 119.684 119.914 -0.383 0.000 2.295 128 V HA -0.318 3.801 4.120 -0.001 0.000 0.246 128 V C 2.463 178.222 176.094 -0.558 0.000 1.049 128 V CA 1.913 63.882 62.300 -0.552 0.000 1.024 128 V CB -0.337 30.896 31.823 -0.983 0.000 0.648 128 V HN 0.402 nan 8.190 nan 0.000 0.447 129 M N -0.513 118.716 119.600 -0.617 0.000 2.200 129 M HA -0.042 4.437 4.480 -0.001 0.000 0.265 129 M C 2.399 178.538 176.300 -0.269 0.000 1.066 129 M CA 1.711 56.738 55.300 -0.455 0.000 1.127 129 M CB -0.589 31.741 32.600 -0.450 0.000 1.379 129 M HN 0.383 nan 8.290 nan 0.000 0.420 130 A N 0.803 123.488 122.820 -0.226 0.000 1.908 130 A HA -0.062 4.258 4.320 -0.001 0.000 0.218 130 A C 2.387 179.883 177.584 -0.146 0.000 1.181 130 A CA 2.072 54.018 52.037 -0.152 0.000 0.627 130 A CB -0.807 18.117 19.000 -0.127 0.000 0.818 130 A HN 0.486 nan 8.150 nan 0.000 0.445 131 A N -1.551 121.165 122.820 -0.174 0.000 1.897 131 A HA -0.090 4.230 4.320 -0.001 0.000 0.215 131 A C 2.092 179.569 177.584 -0.178 0.000 1.181 131 A CA 1.424 53.366 52.037 -0.159 0.000 0.620 131 A CB -0.408 18.504 19.000 -0.147 0.000 0.821 131 A HN 0.433 nan 8.150 nan 0.000 0.443 132 Q N -0.485 119.194 119.800 -0.202 0.000 2.224 132 Q HA -0.050 4.289 4.340 -0.001 0.000 0.203 132 Q C 1.328 177.237 176.000 -0.152 0.000 0.970 132 Q CA 0.909 56.599 55.803 -0.188 0.000 0.865 132 Q CB -0.164 28.448 28.738 -0.209 0.000 0.922 132 Q HN 0.421 nan 8.270 nan 0.000 0.445 133 R N 0.207 120.631 120.500 -0.127 0.000 2.393 133 R HA 0.155 4.494 4.340 -0.001 0.000 0.244 133 R C -0.055 176.260 176.300 0.024 0.000 0.920 133 R CA -0.239 55.826 56.100 -0.059 0.000 1.076 133 R CB 0.211 30.470 30.300 -0.069 0.000 1.119 133 R HN 0.069 nan 8.270 nan 0.000 0.524 134 R N 0.296 120.760 120.500 -0.060 0.000 3.516 134 R HA -0.150 4.189 4.340 -0.001 0.000 0.271 134 R C 1.107 177.418 176.300 0.018 0.000 1.098 134 R CA 0.407 56.452 56.100 -0.091 0.000 0.732 134 R CB -2.180 27.973 30.300 -0.245 0.000 1.152 134 R HN 0.152 nan 8.270 nan 0.000 0.455 135 I N -0.250 120.327 120.570 0.011 0.000 2.163 135 I HA -0.173 3.996 4.170 -0.001 0.000 0.243 135 I C -0.554 175.558 176.117 -0.008 0.000 1.085 135 I CA 1.698 63.008 61.300 0.017 0.000 1.347 135 I CB -1.730 36.247 38.000 -0.038 0.000 1.044 135 I HN 0.131 nan 8.210 nan 0.000 0.408 136 P HA -0.128 nan 4.420 nan 0.000 0.217 136 P C 1.662 178.917 177.300 -0.076 0.000 1.150 136 P CA 1.290 64.356 63.100 -0.058 0.000 0.832 136 P CB 0.010 31.672 31.700 -0.064 0.000 0.787 137 Q N -1.690 118.043 119.800 -0.112 0.000 2.046 137 Q HA -0.170 4.170 4.340 -0.001 0.000 0.200 137 Q C 2.035 177.935 176.000 -0.166 0.000 0.975 137 Q CA 1.541 57.241 55.803 -0.172 0.000 0.836 137 Q CB -1.122 27.462 28.738 -0.257 0.000 0.896 137 Q HN 0.292 nan 8.270 nan 0.000 0.428 138 Y N -0.305 119.915 120.300 -0.133 0.000 2.181 138 Y HA -0.194 4.356 4.550 -0.001 0.000 0.288 138 Y C 2.248 178.059 175.900 -0.149 0.000 1.146 138 Y CA 0.822 58.828 58.100 -0.156 0.000 1.164 138 Y CB -0.498 37.852 38.460 -0.183 0.000 0.982 138 Y HN -0.073 nan 8.280 nan 0.000 0.515 139 V N -0.438 119.497 119.914 0.035 0.000 2.295 139 V HA -0.331 3.788 4.120 -0.001 0.000 0.246 139 V C 2.494 178.567 176.094 -0.035 0.000 1.049 139 V CA 1.759 64.049 62.300 -0.016 0.000 1.024 139 V CB -1.357 30.450 31.823 -0.025 0.000 0.648 139 V HN 0.448 nan 8.190 nan 0.000 0.447 140 A N -0.496 122.281 122.820 -0.072 0.000 1.902 140 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 140 A C 2.483 179.968 177.584 -0.165 0.000 1.181 140 A CA 2.248 54.203 52.037 -0.136 0.000 0.623 140 A CB -0.691 18.201 19.000 -0.179 0.000 0.818 140 A HN 0.510 nan 8.150 nan 0.000 0.443 141 S N -0.516 115.120 115.700 -0.107 0.000 2.368 141 S HA -0.137 4.332 4.470 -0.001 0.000 0.225 141 S C 1.855 176.487 174.600 0.053 0.000 1.030 141 S CA 1.414 59.592 58.200 -0.036 0.000 0.999 141 S CB -0.432 62.751 63.200 -0.027 0.000 0.844 141 S HN 0.469 nan 8.310 nan 0.000 0.459 142 L N 1.951 123.195 121.223 0.035 0.000 2.046 142 L HA -0.054 4.285 4.340 -0.001 0.000 0.208 142 L C 1.940 178.874 176.870 0.107 0.000 1.077 142 L CA 1.809 56.692 54.840 0.071 0.000 0.747 142 L CB -0.529 41.537 42.059 0.011 0.000 0.896 142 L HN 0.121 nan 8.230 nan 0.000 0.432 143 K N -1.507 118.943 120.400 0.084 0.000 2.147 143 K HA -0.161 4.158 4.320 -0.001 0.000 0.205 143 K C 1.819 178.537 176.600 0.198 0.000 1.049 143 K CA 1.456 57.810 56.287 0.113 0.000 0.936 143 K CB -0.277 32.272 32.500 0.082 0.000 0.722 143 K HN 0.555 nan 8.250 nan 0.000 0.446 144 H N -1.027 118.062 119.070 0.031 0.000 2.547 144 H HA 0.028 4.583 4.556 -0.001 0.000 0.266 144 H C 0.837 176.192 175.328 0.044 0.000 0.988 144 H CA 0.153 56.218 56.048 0.030 0.000 1.147 144 H CB 0.470 30.244 29.762 0.020 0.000 1.365 144 H HN 0.483 nan 8.280 nan 0.000 0.589 145 G N 0.699 109.600 108.800 0.167 0.000 2.143 145 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.249 145 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.249 145 G C 0.232 175.227 174.900 0.158 0.000 0.981 145 G CA 0.177 45.359 45.100 0.138 0.000 0.665 145 G HN 0.542 nan 8.290 nan 0.000 0.528 146 A N 0.595 123.515 122.820 0.166 0.000 2.253 146 A HA 0.539 4.858 4.320 -0.001 0.000 0.316 146 A C 0.194 177.900 177.584 0.203 0.000 1.327 146 A CA -0.470 51.666 52.037 0.165 0.000 0.917 146 A CB 0.264 19.335 19.000 0.119 0.000 1.162 146 A HN 0.954 nan 8.150 nan 0.000 0.535 147 W N 3.958 125.292 121.300 0.057 0.000 2.356 147 W HA 0.250 4.909 4.660 -0.001 0.000 0.311 147 W C 0.197 176.765 176.519 0.082 0.000 1.328 147 W CA 0.261 57.639 57.345 0.056 0.000 1.251 147 W CB 0.226 29.706 29.460 0.033 0.000 1.280 147 W HN 0.961 nan 8.180 nan 0.000 0.524 148 Q N 3.361 122.882 119.800 -0.465 0.000 2.460 148 Q HA -0.233 4.106 4.340 -0.001 0.000 0.311 148 Q C -0.983 175.115 176.000 0.163 0.000 1.396 148 Q CA 0.829 56.485 55.803 -0.246 0.000 0.838 148 Q CB -0.644 27.851 28.738 -0.405 0.000 1.140 148 Q HN 0.510 nan 8.270 nan 0.000 0.415 149 Q N -0.460 119.424 119.800 0.140 0.000 2.321 149 Q HA 0.345 4.684 4.340 -0.001 0.000 0.270 149 Q C 0.400 176.235 176.000 -0.274 0.000 1.032 149 Q CA 0.324 56.120 55.803 -0.012 0.000 0.784 149 Q CB 2.015 30.757 28.738 0.005 0.000 1.264 149 Q HN 0.347 nan 8.270 nan 0.000 0.448 150 S N -0.084 115.296 115.700 -0.534 0.000 2.539 150 S HA 0.374 4.844 4.470 -0.001 0.000 0.221 150 S C 1.012 175.409 174.600 -0.337 0.000 0.987 150 S CA 0.329 58.117 58.200 -0.688 0.000 0.929 150 S CB 0.334 62.882 63.200 -1.088 0.000 0.832 150 S HN 0.980 nan 8.310 nan 0.000 0.492 151 G N 2.505 111.180 108.800 -0.208 0.000 2.528 151 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.262 151 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.262 151 G C 0.124 174.970 174.900 -0.091 0.000 1.200 151 G CA -0.306 44.727 45.100 -0.113 0.000 0.951 151 G HN 1.308 nan 8.290 nan 0.000 0.566 152 L N -1.002 120.199 121.223 -0.038 0.000 3.865 152 L HA -0.190 4.150 4.340 -0.001 0.000 0.408 152 L C 1.660 178.572 176.870 0.069 0.000 1.209 152 L CA 1.818 56.682 54.840 0.039 0.000 0.940 152 L CB -1.497 40.589 42.059 0.044 0.000 1.971 152 L HN 0.971 nan 8.230 nan 0.000 0.899 153 K N -0.671 119.748 120.400 0.031 0.000 2.455 153 K HA 0.296 4.615 4.320 -0.001 0.000 0.206 153 K C 0.783 177.398 176.600 0.025 0.000 1.027 153 K CA 0.368 56.674 56.287 0.032 0.000 1.113 153 K CB 0.799 33.309 32.500 0.017 0.000 0.850 153 K HN 0.301 nan 8.250 nan 0.000 0.503 154 S N 0.977 116.691 115.700 0.023 0.000 2.572 154 S HA -0.019 4.450 4.470 -0.001 0.000 0.279 154 S C 1.297 175.899 174.600 0.004 0.000 1.341 154 S CA 0.180 58.386 58.200 0.010 0.000 1.043 154 S CB 1.177 64.380 63.200 0.006 0.000 0.887 154 S HN 0.355 nan 8.310 nan 0.000 0.516 155 T N 0.595 115.147 114.554 -0.003 0.000 2.929 155 T HA -0.095 4.254 4.350 -0.001 0.000 0.271 155 T C 1.584 176.271 174.700 -0.022 0.000 1.085 155 T CA 1.597 63.693 62.100 -0.008 0.000 1.125 155 T CB -1.200 67.663 68.868 -0.007 0.000 0.874 155 T HN 0.710 nan 8.240 nan 0.000 0.494 156 T N 2.007 116.544 114.554 -0.028 0.000 2.995 156 T HA 0.227 4.577 4.350 -0.001 0.000 0.269 156 T C 0.939 175.592 174.700 -0.079 0.000 1.091 156 T CA 0.510 62.582 62.100 -0.046 0.000 1.128 156 T CB -0.362 68.481 68.868 -0.041 0.000 0.891 156 T HN 0.458 nan 8.240 nan 0.000 0.492 157 M N 1.650 121.205 119.600 -0.074 0.000 2.228 157 M HA 0.301 4.780 4.480 -0.001 0.000 0.326 157 M C -2.376 173.848 176.300 -0.125 0.000 1.122 157 M CA -2.045 53.171 55.300 -0.140 0.000 1.161 157 M CB -0.184 32.392 32.600 -0.039 0.000 1.437 157 M HN -0.183 nan 8.290 nan 0.000 0.465 158 P HA 0.239 nan 4.420 nan 0.000 0.272 158 P C -2.524 174.791 177.300 0.026 0.000 1.230 158 P CA -0.890 62.149 63.100 -0.102 0.000 0.788 158 P CB -0.584 31.020 31.700 -0.161 0.000 0.949 159 P HA 0.068 nan 4.420 nan 0.000 0.268 159 P C -0.186 177.172 177.300 0.097 0.000 1.205 159 P CA 0.362 63.496 63.100 0.057 0.000 0.771 159 P CB -0.051 31.671 31.700 0.037 0.000 0.858 160 N N 0.570 119.326 118.700 0.093 0.000 2.708 160 N HA -0.238 4.502 4.740 -0.001 0.000 0.249 160 N C 0.334 175.923 175.510 0.132 0.000 1.097 160 N CA 0.475 53.580 53.050 0.091 0.000 0.710 160 N CB -1.823 36.704 38.487 0.068 0.000 1.032 160 N HN 0.404 nan 8.380 nan 0.000 0.551 161 F N 0.496 120.438 119.950 -0.013 0.000 2.325 161 F HA 0.134 4.660 4.527 -0.002 0.000 0.299 161 F C 2.196 177.973 175.800 -0.039 0.000 1.090 161 F CA 1.429 59.416 58.000 -0.022 0.000 1.392 161 F CB -0.327 38.658 39.000 -0.025 0.000 1.053 161 F HN 0.153 nan 8.300 nan 0.000 0.521 162 G N 0.932 109.695 108.800 -0.061 0.000 2.471 162 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.219 162 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.219 162 G C 0.928 175.724 174.900 -0.175 0.000 1.125 162 G CA 0.673 45.665 45.100 -0.179 0.000 0.775 162 G HN 0.473 nan 8.290 nan 0.000 0.548 163 I N -1.336 119.190 120.570 -0.074 0.000 2.577 163 I HA 0.719 4.888 4.170 -0.001 0.000 0.300 163 I C 0.821 176.916 176.117 -0.037 0.000 0.990 163 I CA -1.047 60.263 61.300 0.016 0.000 1.283 163 I CB 1.140 39.170 38.000 0.049 0.000 1.411 163 I HN -0.038 nan 8.210 nan 0.000 0.515 164 G N 4.020 112.834 108.800 0.024 0.000 2.614 164 G HA2 0.353 4.313 3.960 -0.001 0.000 0.239 164 G HA3 0.353 4.313 3.960 -0.001 0.000 0.239 164 G C -0.396 174.477 174.900 -0.045 0.000 1.240 164 G CA -0.755 44.330 45.100 -0.026 0.000 0.842 164 G HN 0.774 nan 8.290 nan 0.000 0.584 165 R N -0.128 120.334 120.500 -0.063 0.000 2.534 165 R HA 0.409 4.749 4.340 -0.001 0.000 0.301 165 R C -0.541 175.741 176.300 -0.030 0.000 0.961 165 R CA -0.831 55.246 56.100 -0.039 0.000 0.871 165 R CB 2.435 32.708 30.300 -0.044 0.000 1.170 165 R HN 0.401 nan 8.270 nan 0.000 0.446 166 V N 4.676 124.591 119.914 0.001 0.000 2.843 166 V HA 0.043 4.163 4.120 -0.001 0.000 0.305 166 V C 1.029 177.143 176.094 0.033 0.000 1.065 166 V CA 0.366 62.682 62.300 0.027 0.000 1.116 166 V CB 0.690 32.540 31.823 0.045 0.000 0.968 166 V HN 0.738 nan 8.190 nan 0.000 0.487 167 L N 3.769 125.033 121.223 0.068 0.000 2.168 167 L HA 0.180 4.520 4.340 -0.001 0.000 0.203 167 L C 1.550 178.515 176.870 0.159 0.000 1.078 167 L CA 0.250 55.148 54.840 0.097 0.000 0.780 167 L CB -0.334 41.790 42.059 0.109 0.000 0.939 167 L HN 0.596 nan 8.230 nan 0.000 0.451 168 K N 1.029 121.540 120.400 0.184 0.000 2.511 168 K HA -0.051 4.268 4.320 -0.001 0.000 0.277 168 K C 1.024 177.689 176.600 0.108 0.000 1.025 168 K CA 0.954 57.332 56.287 0.151 0.000 1.112 168 K CB 0.067 32.640 32.500 0.122 0.000 0.859 168 K HN 0.376 nan 8.250 nan 0.000 0.485 169 G N 2.430 111.294 108.800 0.106 0.000 2.179 169 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.260 169 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.260 169 G C -0.013 174.934 174.900 0.078 0.000 0.977 169 G CA 0.056 45.205 45.100 0.081 0.000 0.641 169 G HN 0.597 nan 8.290 nan 0.000 0.533 170 Q N 0.210 120.064 119.800 0.089 0.000 2.193 170 Q HA 0.511 4.851 4.340 -0.001 0.000 0.246 170 Q C -0.206 175.845 176.000 0.085 0.000 0.959 170 Q CA -0.073 55.776 55.803 0.075 0.000 0.904 170 Q CB 1.131 29.907 28.738 0.063 0.000 1.238 170 Q HN 0.186 nan 8.270 nan 0.000 0.469 171 T N 2.283 116.878 114.554 0.068 0.000 2.747 171 T HA 0.217 4.566 4.350 -0.001 0.000 0.301 171 T C -0.158 174.583 174.700 0.067 0.000 0.952 171 T CA -0.401 61.740 62.100 0.069 0.000 0.983 171 T CB -0.121 68.776 68.868 0.050 0.000 0.930 171 T HN 0.196 nan 8.240 nan 0.000 0.494 172 L N 5.065 126.348 121.223 0.100 0.000 2.312 172 L HA 0.522 4.861 4.340 -0.001 0.000 0.287 172 L C 0.704 177.622 176.870 0.079 0.000 1.091 172 L CA -0.098 54.805 54.840 0.104 0.000 0.846 172 L CB -0.157 42.013 42.059 0.185 0.000 1.219 172 L HN 0.631 nan 8.230 nan 0.000 0.439 173 G N 6.317 115.135 108.800 0.030 0.000 2.349 173 G HA2 0.446 4.406 3.960 -0.001 0.000 0.281 173 G HA3 0.446 4.406 3.960 -0.001 0.000 0.281 173 G C -0.395 174.528 174.900 0.039 0.000 1.182 173 G CA -0.482 44.626 45.100 0.012 0.000 0.899 173 G HN 0.468 nan 8.290 nan 0.000 0.455 174 I N 2.742 123.368 120.570 0.094 0.000 2.339 174 I HA 0.293 4.462 4.170 -0.001 0.000 0.290 174 I C -0.640 175.631 176.117 0.257 0.000 0.994 174 I CA -1.206 60.191 61.300 0.161 0.000 1.191 174 I CB 1.368 39.451 38.000 0.138 0.000 1.343 174 I HN 0.464 nan 8.210 nan 0.000 0.458 175 F N 5.509 125.532 119.950 0.122 0.000 2.308 175 F HA 0.614 5.141 4.527 -0.000 0.000 0.370 175 F C 0.574 176.477 175.800 0.171 0.000 1.100 175 F CA -0.242 57.872 58.000 0.190 0.000 1.108 175 F CB 0.951 40.068 39.000 0.196 0.000 1.293 175 F HN 0.668 nan 8.300 nan 0.000 0.478 176 G N 4.811 113.966 108.800 0.591 0.000 3.434 176 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.686 176 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.686 176 G C -1.897 173.159 174.900 0.260 0.000 1.099 176 G CA -0.893 44.420 45.100 0.354 0.000 0.931 176 G HN 0.725 nan 8.290 nan 0.000 0.520 177 Y N 3.276 123.618 120.300 0.069 0.000 2.638 177 Y HA 0.540 5.090 4.550 -0.001 0.000 0.367 177 Y C 1.100 176.990 175.900 -0.018 0.000 1.001 177 Y CA 0.350 58.445 58.100 -0.008 0.000 1.133 177 Y CB 0.174 38.614 38.460 -0.034 0.000 1.199 177 Y HN 0.859 nan 8.280 nan 0.000 0.642 178 G N 1.339 110.086 108.800 -0.088 0.000 2.714 178 G HA2 0.097 4.057 3.960 -0.001 0.000 0.197 178 G HA3 0.097 4.057 3.960 -0.001 0.000 0.197 178 G C 0.579 175.338 174.900 -0.235 0.000 1.449 178 G CA -0.485 44.562 45.100 -0.090 0.000 1.065 178 G HN 0.403 nan 8.290 nan 0.000 0.575 179 K N -0.997 119.309 120.400 -0.156 0.000 2.148 179 K HA 0.069 4.388 4.320 -0.001 0.000 0.204 179 K C 2.389 178.833 176.600 -0.260 0.000 1.050 179 K CA 0.818 56.995 56.287 -0.184 0.000 0.942 179 K CB -0.155 32.292 32.500 -0.089 0.000 0.724 179 K HN 0.385 nan 8.250 nan 0.000 0.446 180 I N -0.108 120.321 120.570 -0.236 0.000 2.277 180 I HA -0.101 4.068 4.170 -0.001 0.000 0.243 180 I C 2.492 178.228 176.117 -0.635 0.000 1.094 180 I CA 1.070 62.170 61.300 -0.332 0.000 1.393 180 I CB -0.782 37.124 38.000 -0.157 0.000 1.078 180 I HN 0.207 nan 8.210 nan 0.000 0.417 181 G N 1.544 109.984 108.800 -0.600 0.000 2.503 181 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.221 181 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.221 181 G C 1.572 176.019 174.900 -0.754 0.000 1.131 181 G CA 1.370 46.108 45.100 -0.604 0.000 0.756 181 G HN 0.624 nan 8.290 nan 0.000 0.572 182 Q N -0.209 119.015 119.800 -0.961 0.000 2.123 182 Q HA 0.138 4.477 4.340 -0.001 0.000 0.199 182 Q C 2.424 178.058 176.000 -0.609 0.000 0.966 182 Q CA 0.992 56.175 55.803 -1.033 0.000 0.845 182 Q CB -0.457 27.750 28.738 -0.885 0.000 0.907 182 Q HN 0.432 nan 8.270 nan 0.000 0.439 183 L N 0.417 121.295 121.223 -0.575 0.000 2.109 183 L HA -0.090 4.250 4.340 -0.001 0.000 0.207 183 L C 2.373 178.667 176.870 -0.961 0.000 1.086 183 L CA 0.584 55.028 54.840 -0.660 0.000 0.760 183 L CB -0.209 41.528 42.059 -0.537 0.000 0.910 183 L HN 0.184 nan 8.230 nan 0.000 0.437 184 V N 0.014 119.524 119.914 -0.674 0.000 2.379 184 V HA -0.213 3.907 4.120 -0.001 0.000 0.245 184 V C 2.734 178.605 176.094 -0.371 0.000 1.044 184 V CA 1.635 63.684 62.300 -0.419 0.000 1.036 184 V CB -0.711 31.004 31.823 -0.179 0.000 0.664 184 V HN 0.451 nan 8.190 nan 0.000 0.453 185 A N 0.583 123.180 122.820 -0.370 0.000 1.978 185 A HA -0.114 4.205 4.320 -0.001 0.000 0.220 185 A C 2.382 179.820 177.584 -0.244 0.000 1.170 185 A CA 1.942 53.778 52.037 -0.335 0.000 0.636 185 A CB -1.135 17.522 19.000 -0.571 0.000 0.810 185 A HN 0.534 nan 8.150 nan 0.000 0.448 186 G N -1.362 107.257 108.800 -0.303 0.000 2.421 186 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.216 186 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.216 186 G C 1.495 176.294 174.900 -0.168 0.000 1.171 186 G CA 1.118 46.122 45.100 -0.159 0.000 0.775 186 G HN 0.646 nan 8.290 nan 0.000 0.543 187 Y N 0.925 120.980 120.300 -0.409 0.000 2.128 187 Y HA -0.145 4.404 4.550 -0.002 0.000 0.284 187 Y C 3.180 178.792 175.900 -0.480 0.000 1.154 187 Y CA 0.310 57.980 58.100 -0.716 0.000 1.149 187 Y CB -0.362 37.022 38.460 -1.793 0.000 0.976 187 Y HN 0.268 nan 8.280 nan 0.000 0.505 188 G N 0.077 108.738 108.800 -0.232 0.000 2.446 188 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.217 188 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.217 188 G C 1.566 176.624 174.900 0.262 0.000 1.168 188 G CA 1.272 46.507 45.100 0.225 0.000 0.771 188 G HN 0.246 nan 8.290 nan 0.000 0.551 189 R N 0.630 121.256 120.500 0.209 0.000 2.081 189 R HA 0.072 4.412 4.340 -0.001 0.000 0.235 189 R C 2.710 179.102 176.300 0.153 0.000 1.131 189 R CA 1.574 57.799 56.100 0.208 0.000 0.960 189 R CB -0.446 30.005 30.300 0.252 0.000 0.856 189 R HN 0.288 nan 8.270 nan 0.000 0.436 190 A N -1.347 121.558 122.820 0.141 0.000 2.206 190 A HA 0.013 4.332 4.320 -0.001 0.000 0.211 190 A C 1.335 178.944 177.584 0.042 0.000 1.158 190 A CA 0.560 52.643 52.037 0.078 0.000 0.761 190 A CB -0.312 18.724 19.000 0.060 0.000 0.801 190 A HN 0.387 nan 8.150 nan 0.000 0.473 191 F N -0.939 119.075 119.950 0.107 0.000 2.695 191 F HA 0.341 4.867 4.527 -0.001 0.000 0.303 191 F C 1.672 177.551 175.800 0.132 0.000 1.091 191 F CA 0.749 58.844 58.000 0.158 0.000 1.300 191 F CB 0.606 39.791 39.000 0.308 0.000 1.071 191 F HN 0.342 nan 8.300 nan 0.000 0.578 192 G N 1.123 110.056 108.800 0.221 0.000 2.142 192 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.225 192 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.225 192 G C 0.195 175.200 174.900 0.174 0.000 1.015 192 G CA -0.224 44.968 45.100 0.153 0.000 0.716 192 G HN 0.201 nan 8.290 nan 0.000 0.508 193 M N -0.095 119.639 119.600 0.225 0.000 2.291 193 M HA 0.316 4.795 4.480 -0.001 0.000 0.324 193 M C 0.584 176.986 176.300 0.170 0.000 1.148 193 M CA -0.692 54.730 55.300 0.204 0.000 1.104 193 M CB 0.692 33.446 32.600 0.256 0.000 1.483 193 M HN 0.126 nan 8.290 nan 0.000 0.467 194 N N 1.483 120.268 118.700 0.141 0.000 2.439 194 N HA 0.267 5.006 4.740 -0.001 0.000 0.243 194 N C -1.564 174.037 175.510 0.151 0.000 1.088 194 N CA -0.233 52.894 53.050 0.128 0.000 0.940 194 N CB 0.452 38.995 38.487 0.093 0.000 1.180 194 N HN 0.423 nan 8.380 nan 0.000 0.505 195 V N 4.929 124.968 119.914 0.207 0.000 2.432 195 V HA 0.293 4.413 4.120 -0.001 0.000 0.271 195 V C 0.441 176.660 176.094 0.208 0.000 1.046 195 V CA -0.513 61.925 62.300 0.230 0.000 0.945 195 V CB 0.416 32.447 31.823 0.347 0.000 0.992 195 V HN 0.480 nan 8.190 nan 0.000 0.471 196 L N 5.463 126.770 121.223 0.140 0.000 2.334 196 L HA 0.726 5.065 4.340 -0.001 0.000 0.276 196 L C -0.460 176.480 176.870 0.116 0.000 1.014 196 L CA -0.746 54.170 54.840 0.125 0.000 0.815 196 L CB 2.074 44.187 42.059 0.089 0.000 1.268 196 L HN 0.351 nan 8.230 nan 0.000 0.428 197 V N 0.941 120.931 119.914 0.127 0.000 2.815 197 V HA 0.523 4.642 4.120 -0.001 0.000 0.314 197 V C -0.812 175.415 176.094 0.222 0.000 1.064 197 V CA -0.636 61.740 62.300 0.127 0.000 0.952 197 V CB 2.485 34.316 31.823 0.013 0.000 1.020 197 V HN 0.737 nan 8.190 nan 0.000 0.439 198 W N 1.873 123.145 121.300 -0.046 0.000 3.042 198 W HA 0.708 5.367 4.660 -0.002 0.000 0.342 198 W C -0.094 176.404 176.519 -0.034 0.000 1.240 198 W CA 0.348 57.618 57.345 -0.125 0.000 1.166 198 W CB 2.251 31.525 29.460 -0.310 0.000 1.469 198 W HN 0.978 nan 8.180 nan 0.000 0.579 199 G N 1.991 110.381 108.800 -0.683 0.000 2.350 199 G HA2 0.080 4.039 3.960 -0.001 0.000 0.282 199 G HA3 0.080 4.039 3.960 -0.001 0.000 0.282 199 G C -1.308 173.386 174.900 -0.343 0.000 1.314 199 G CA -1.089 43.919 45.100 -0.154 0.000 0.915 199 G HN 0.689 nan 8.290 nan 0.000 0.499 200 R N 0.228 120.685 120.500 -0.072 0.000 2.756 200 R HA 0.131 4.470 4.340 -0.001 0.000 0.264 200 R C 1.604 177.816 176.300 -0.147 0.000 1.026 200 R CA 0.845 56.895 56.100 -0.084 0.000 1.121 200 R CB 0.539 30.840 30.300 0.003 0.000 0.999 200 R HN 0.624 nan 8.270 nan 0.000 0.449 201 E N 2.906 123.027 120.200 -0.132 0.000 2.136 201 E HA -0.285 4.064 4.350 -0.001 0.000 0.202 201 E C 0.960 177.507 176.600 -0.087 0.000 1.019 201 E CA 2.754 59.081 56.400 -0.122 0.000 0.819 201 E CB -0.195 29.459 29.700 -0.077 0.000 0.739 201 E HN 0.788 nan 8.360 nan 0.000 0.458 202 N N -0.657 118.014 118.700 -0.049 0.000 2.270 202 N HA -0.038 4.701 4.740 -0.001 0.000 0.181 202 N C 1.741 177.245 175.510 -0.010 0.000 1.016 202 N CA 1.103 54.140 53.050 -0.022 0.000 0.870 202 N CB -0.197 38.290 38.487 0.000 0.000 0.979 202 N HN -0.002 nan 8.380 nan 0.000 0.431 203 S N 0.737 116.432 115.700 -0.008 0.000 2.348 203 S HA -0.092 4.377 4.470 -0.001 0.000 0.221 203 S C 1.700 176.257 174.600 -0.071 0.000 1.033 203 S CA 0.996 59.213 58.200 0.029 0.000 1.010 203 S CB -0.083 63.153 63.200 0.060 0.000 0.891 203 S HN 0.304 nan 8.310 nan 0.000 0.442 204 K N 1.346 121.663 120.400 -0.139 0.000 2.044 204 K HA -0.183 4.136 4.320 -0.001 0.000 0.210 204 K C 1.958 178.479 176.600 -0.133 0.000 1.049 204 K CA 1.544 57.730 56.287 -0.168 0.000 0.927 204 K CB -0.601 31.775 32.500 -0.207 0.000 0.713 204 K HN 0.502 nan 8.250 nan 0.000 0.443 205 E N 0.726 120.869 120.200 -0.094 0.000 2.058 205 E HA -0.152 4.197 4.350 -0.001 0.000 0.194 205 E C 2.245 178.807 176.600 -0.065 0.000 0.997 205 E CA 1.142 57.503 56.400 -0.064 0.000 0.801 205 E CB -0.095 29.581 29.700 -0.039 0.000 0.746 205 E HN 0.266 nan 8.360 nan 0.000 0.450 206 R N 0.284 120.751 120.500 -0.055 0.000 2.120 206 R HA -0.093 4.246 4.340 -0.001 0.000 0.234 206 R C 2.295 178.481 176.300 -0.191 0.000 1.123 206 R CA 1.058 57.142 56.100 -0.027 0.000 0.975 206 R CB -0.251 30.122 30.300 0.120 0.000 0.866 206 R HN 0.130 nan 8.270 nan 0.000 0.446 207 A N 1.326 123.892 122.820 -0.423 0.000 1.872 207 A HA -0.108 4.211 4.320 -0.001 0.000 0.214 207 A C 2.082 179.570 177.584 -0.160 0.000 1.187 207 A CA 0.831 52.520 52.037 -0.580 0.000 0.614 207 A CB -0.282 18.355 19.000 -0.605 0.000 0.826 207 A HN 0.177 nan 8.150 nan 0.000 0.442 208 R N -0.267 120.166 120.500 -0.113 0.000 2.105 208 R HA -0.140 4.200 4.340 -0.001 0.000 0.239 208 R C 2.369 178.642 176.300 -0.045 0.000 1.135 208 R CA 1.257 57.323 56.100 -0.056 0.000 0.967 208 R CB -0.523 29.748 30.300 -0.048 0.000 0.861 208 R HN 0.507 nan 8.270 nan 0.000 0.442 209 A N 1.336 124.131 122.820 -0.041 0.000 1.972 209 A HA -0.159 4.160 4.320 -0.001 0.000 0.219 209 A C 1.171 178.753 177.584 -0.003 0.000 1.169 209 A CA 1.650 53.677 52.037 -0.018 0.000 0.635 209 A CB -0.125 18.873 19.000 -0.003 0.000 0.810 209 A HN 0.162 nan 8.150 nan 0.000 0.446 210 D N -1.667 118.745 120.400 0.020 0.000 2.339 210 D HA 0.290 4.929 4.640 -0.001 0.000 0.217 210 D C 1.333 177.568 176.300 -0.109 0.000 1.050 210 D CA 1.018 55.056 54.000 0.063 0.000 0.856 210 D CB 0.143 41.129 40.800 0.310 0.000 0.922 210 D HN 0.563 nan 8.370 nan 0.000 0.518 211 G N 0.497 109.232 108.800 -0.109 0.000 2.143 211 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.249 211 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.249 211 G C 0.057 174.804 174.900 -0.255 0.000 0.981 211 G CA -0.435 44.553 45.100 -0.186 0.000 0.665 211 G HN 0.273 nan 8.290 nan 0.000 0.528 212 F N 1.687 121.590 119.950 -0.078 0.000 2.427 212 F HA 0.596 5.124 4.527 0.001 0.000 0.352 212 F C 1.156 176.921 175.800 -0.059 0.000 1.100 212 F CA -0.041 57.922 58.000 -0.062 0.000 1.191 212 F CB 1.165 40.111 39.000 -0.089 0.000 1.128 212 F HN 0.328 nan 8.300 nan 0.000 0.533 213 A N 3.556 126.463 122.820 0.145 0.000 2.520 213 A HA 0.409 4.728 4.320 -0.001 0.000 0.245 213 A C -0.181 177.472 177.584 0.115 0.000 1.072 213 A CA -0.426 51.669 52.037 0.097 0.000 0.761 213 A CB -0.021 19.030 19.000 0.084 0.000 1.004 213 A HN 0.786 nan 8.150 nan 0.000 0.499 214 V N 1.683 121.654 119.914 0.094 0.000 2.539 214 V HA 0.776 4.895 4.120 -0.001 0.000 0.292 214 V C 0.610 176.825 176.094 0.203 0.000 1.045 214 V CA -0.419 61.963 62.300 0.138 0.000 0.945 214 V CB 0.841 32.711 31.823 0.078 0.000 0.993 214 V HN 1.658 nan 8.190 nan 0.000 0.464 215 A N 3.218 126.209 122.820 0.285 0.000 2.492 215 A HA 0.218 4.537 4.320 -0.001 0.000 0.236 215 A C 1.179 178.878 177.584 0.191 0.000 1.078 215 A CA 0.708 52.849 52.037 0.172 0.000 0.773 215 A CB -0.091 18.920 19.000 0.018 0.000 1.023 215 A HN 1.184 nan 8.150 nan 0.000 0.504 216 E N 0.148 120.360 120.200 0.020 0.000 2.072 216 E HA -0.062 4.287 4.350 -0.001 0.000 0.191 216 E C 0.658 177.212 176.600 -0.077 0.000 0.985 216 E CA 1.357 57.769 56.400 0.020 0.000 0.801 216 E CB 0.020 29.709 29.700 -0.019 0.000 0.750 216 E HN 0.814 nan 8.360 nan 0.000 0.452 217 S N -1.951 113.490 115.700 -0.432 0.000 2.671 217 S HA 0.281 4.751 4.470 -0.001 0.000 0.277 217 S C 0.275 173.949 174.600 -1.543 0.000 1.165 217 S CA -0.773 56.899 58.200 -0.880 0.000 0.822 217 S CB 1.362 64.337 63.200 -0.376 0.000 1.150 217 S HN 0.097 nan 8.310 nan 0.000 0.479 218 K N 0.571 119.975 120.400 -1.659 0.000 2.057 218 K HA -0.128 4.191 4.320 -0.001 0.000 0.207 218 K C 1.123 177.421 176.600 -0.503 0.000 1.049 218 K CA 2.068 57.586 56.287 -1.281 0.000 0.931 218 K CB -0.481 31.672 32.500 -0.579 0.000 0.714 218 K HN 0.652 nan 8.250 nan 0.000 0.440 219 D N 0.414 120.590 120.400 -0.373 0.000 2.123 219 D HA -0.197 4.442 4.640 -0.001 0.000 0.196 219 D C 1.847 178.081 176.300 -0.110 0.000 0.992 219 D CA 1.423 55.311 54.000 -0.187 0.000 0.833 219 D CB -0.083 40.622 40.800 -0.158 0.000 0.954 219 D HN 0.389 nan 8.370 nan 0.000 0.455 220 A N 1.273 123.975 122.820 -0.197 0.000 1.902 220 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 220 A C 2.244 179.773 177.584 -0.093 0.000 1.181 220 A CA 0.833 52.790 52.037 -0.134 0.000 0.623 220 A CB -0.734 18.170 19.000 -0.161 0.000 0.818 220 A HN 0.176 nan 8.150 nan 0.000 0.443 221 L N -1.805 119.327 121.223 -0.151 0.000 2.083 221 L HA -0.095 4.244 4.340 -0.001 0.000 0.209 221 L C 2.145 178.982 176.870 -0.054 0.000 1.083 221 L CA 1.851 56.631 54.840 -0.100 0.000 0.752 221 L CB -0.461 41.497 42.059 -0.168 0.000 0.899 221 L HN 0.368 nan 8.230 nan 0.000 0.433 222 F N -0.185 119.704 119.950 -0.102 0.000 2.234 222 F HA -0.074 4.453 4.527 -0.001 0.000 0.296 222 F C 2.424 178.212 175.800 -0.019 0.000 1.089 222 F CA 1.184 59.172 58.000 -0.021 0.000 1.343 222 F CB -0.370 38.622 39.000 -0.013 0.000 1.040 222 F HN 0.126 nan 8.300 nan 0.000 0.498 223 E N -0.510 119.759 120.200 0.115 0.000 2.150 223 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 223 E C 1.861 178.474 176.600 0.022 0.000 0.985 223 E CA 1.069 57.499 56.400 0.050 0.000 0.814 223 E CB -0.119 29.591 29.700 0.017 0.000 0.752 223 E HN 0.515 nan 8.360 nan 0.000 0.466 224 Q N -0.297 119.506 119.800 0.006 0.000 2.378 224 Q HA 0.147 4.487 4.340 -0.001 0.000 0.216 224 Q C 0.147 176.148 176.000 0.002 0.000 0.892 224 Q CA -0.139 55.665 55.803 0.002 0.000 0.931 224 Q CB 1.006 29.742 28.738 -0.002 0.000 1.086 224 Q HN -0.030 nan 8.270 nan 0.000 0.528 225 S N 1.027 116.717 115.700 -0.017 0.000 2.580 225 S HA 0.055 4.524 4.470 -0.001 0.000 0.274 225 S C 0.220 174.819 174.600 -0.000 0.000 1.329 225 S CA -0.326 57.863 58.200 -0.020 0.000 1.036 225 S CB 0.800 63.958 63.200 -0.070 0.000 0.919 225 S HN 0.186 nan 8.310 nan 0.000 0.515 226 D N 0.508 120.915 120.400 0.012 0.000 2.431 226 D HA 0.096 4.736 4.640 -0.001 0.000 0.235 226 D C -0.142 176.162 176.300 0.007 0.000 0.980 226 D CA 0.875 54.888 54.000 0.022 0.000 0.912 226 D CB 0.438 41.257 40.800 0.031 0.000 1.056 226 D HN 0.240 nan 8.370 nan 0.000 0.494 227 V N 2.425 122.333 119.914 -0.011 0.000 2.376 227 V HA 0.308 4.427 4.120 -0.001 0.000 0.287 227 V C -0.347 175.712 176.094 -0.057 0.000 1.015 227 V CA -0.640 61.633 62.300 -0.045 0.000 0.834 227 V CB 2.399 34.176 31.823 -0.076 0.000 1.001 227 V HN 0.025 nan 8.190 nan 0.000 0.428 228 L N 4.171 125.329 121.223 -0.109 0.000 2.280 228 L HA 0.642 4.981 4.340 -0.001 0.000 0.287 228 L C 0.137 176.825 176.870 -0.302 0.000 1.023 228 L CA 0.157 54.890 54.840 -0.179 0.000 0.819 228 L CB 1.598 43.498 42.059 -0.265 0.000 1.212 228 L HN 0.669 nan 8.230 nan 0.000 0.420 229 S N 4.326 119.912 115.700 -0.189 0.000 2.498 229 S HA 0.321 4.791 4.470 -0.001 0.000 0.324 229 S C -0.694 173.753 174.600 -0.255 0.000 1.071 229 S CA -0.524 57.517 58.200 -0.264 0.000 1.113 229 S CB 1.343 64.534 63.200 -0.014 0.000 0.976 229 S HN 0.493 nan 8.310 nan 0.000 0.462 230 V N 7.038 126.659 119.914 -0.489 0.000 2.488 230 V HA 0.463 4.582 4.120 -0.001 0.000 0.277 230 V C -0.711 175.071 176.094 -0.520 0.000 1.046 230 V CA 0.112 62.222 62.300 -0.317 0.000 0.986 230 V CB 0.579 32.247 31.823 -0.258 0.000 0.989 230 V HN 0.958 nan 8.190 nan 0.000 0.475 231 H N 7.375 126.422 119.070 -0.038 0.000 2.439 231 H HA 0.397 4.953 4.556 -0.001 0.000 0.228 231 H C -0.710 174.606 175.328 -0.021 0.000 1.423 231 H CA -0.188 55.838 56.048 -0.038 0.000 1.386 231 H CB 0.780 30.516 29.762 -0.043 0.000 1.641 231 H HN 0.502 nan 8.280 nan 0.000 0.508 232 L N 1.021 122.243 121.223 -0.002 0.000 2.322 232 L HA 0.520 4.859 4.340 -0.001 0.000 0.269 232 L C 0.475 177.345 176.870 -0.001 0.000 1.012 232 L CA -1.076 53.756 54.840 -0.014 0.000 0.815 232 L CB 1.727 43.712 42.059 -0.124 0.000 1.295 232 L HN 0.119 nan 8.230 nan 0.000 0.438 233 R N 1.250 121.759 120.500 0.015 0.000 2.486 233 R HA 0.440 4.780 4.340 -0.001 0.000 0.286 233 R C -0.797 175.508 176.300 0.009 0.000 0.999 233 R CA -1.057 55.056 56.100 0.021 0.000 0.993 233 R CB 1.579 31.898 30.300 0.033 0.000 1.084 233 R HN 0.281 nan 8.270 nan 0.000 0.487 234 L N 3.655 124.887 121.223 0.014 0.000 2.367 234 L HA 0.153 4.492 4.340 -0.001 0.000 0.275 234 L C -0.290 176.592 176.870 0.020 0.000 1.129 234 L CA 0.526 55.374 54.840 0.013 0.000 0.839 234 L CB 0.124 42.194 42.059 0.019 0.000 1.133 234 L HN 0.834 nan 8.230 nan 0.000 0.453 235 N N 0.722 119.433 118.700 0.018 0.000 3.517 235 N HA 0.242 4.981 4.740 -0.001 0.000 0.329 235 N C -0.183 175.339 175.510 0.020 0.000 1.569 235 N CA -0.514 52.548 53.050 0.021 0.000 0.852 235 N CB 0.103 38.602 38.487 0.021 0.000 1.955 235 N HN 0.300 nan 8.380 nan 0.000 0.555 236 D N -0.923 119.490 120.400 0.021 0.000 2.269 236 D HA -0.013 4.626 4.640 -0.001 0.000 0.208 236 D C 0.990 177.305 176.300 0.025 0.000 0.963 236 D CA 0.873 54.886 54.000 0.021 0.000 0.864 236 D CB 0.196 41.007 40.800 0.020 0.000 0.936 236 D HN 0.612 nan 8.370 nan 0.000 0.505 237 E N -0.573 119.645 120.200 0.029 0.000 2.122 237 E HA -0.065 4.285 4.350 -0.001 0.000 0.190 237 E C 1.796 178.422 176.600 0.044 0.000 0.977 237 E CA 1.229 57.652 56.400 0.039 0.000 0.820 237 E CB 0.127 29.852 29.700 0.042 0.000 0.770 237 E HN 0.314 nan 8.360 nan 0.000 0.462 238 T N -2.448 112.122 114.554 0.027 0.000 3.022 238 T HA 0.161 4.510 4.350 -0.001 0.000 0.250 238 T C 0.968 175.667 174.700 -0.002 0.000 1.060 238 T CA -0.448 61.657 62.100 0.008 0.000 1.013 238 T CB -0.093 68.764 68.868 -0.019 0.000 0.982 238 T HN -0.071 nan 8.240 nan 0.000 0.508 239 R N 2.002 122.508 120.500 0.010 0.000 2.404 239 R HA 0.208 4.548 4.340 -0.001 0.000 0.315 239 R C -0.121 176.186 176.300 0.011 0.000 1.032 239 R CA 0.604 56.710 56.100 0.009 0.000 0.992 239 R CB -0.497 29.811 30.300 0.015 0.000 0.959 239 R HN 0.323 nan 8.270 nan 0.000 0.428 240 S N 3.195 118.899 115.700 0.006 0.000 3.587 240 S HA -0.210 4.259 4.470 -0.001 0.000 0.337 240 S C 0.983 175.591 174.600 0.013 0.000 1.119 240 S CA 0.802 59.005 58.200 0.005 0.000 0.976 240 S CB -1.562 61.640 63.200 0.004 0.000 0.922 240 S HN 0.850 nan 8.310 nan 0.000 0.503 241 I N 0.320 120.902 120.570 0.020 0.000 2.226 241 I HA -0.068 4.102 4.170 -0.001 0.000 0.245 241 I C 0.725 176.888 176.117 0.077 0.000 1.100 241 I CA 1.568 62.905 61.300 0.062 0.000 1.374 241 I CB 0.164 38.197 38.000 0.054 0.000 1.057 241 I HN 0.432 nan 8.210 nan 0.000 0.413 242 I N 0.741 121.341 120.570 0.050 0.000 2.312 242 I HA 0.088 4.257 4.170 -0.001 0.000 0.291 242 I C 0.415 176.505 176.117 -0.045 0.000 1.031 242 I CA 0.020 61.344 61.300 0.040 0.000 1.293 242 I CB 1.145 39.249 38.000 0.173 0.000 1.403 242 I HN 0.010 nan 8.210 nan 0.000 0.484 243 T N 3.965 118.452 114.554 -0.111 0.000 2.923 243 T HA 0.243 4.592 4.350 -0.001 0.000 0.281 243 T C 0.988 175.616 174.700 -0.120 0.000 0.995 243 T CA -0.523 61.517 62.100 -0.099 0.000 0.985 243 T CB 1.785 70.602 68.868 -0.086 0.000 1.114 243 T HN 0.308 nan 8.240 nan 0.000 0.548 244 V N 1.973 121.832 119.914 -0.091 0.000 2.626 244 V HA 0.066 4.185 4.120 -0.001 0.000 0.252 244 V C 2.583 178.624 176.094 -0.087 0.000 1.067 244 V CA 2.369 64.618 62.300 -0.085 0.000 1.081 244 V CB -1.006 30.778 31.823 -0.064 0.000 0.686 244 V HN 0.947 nan 8.190 nan 0.000 0.468 245 A N -0.556 122.206 122.820 -0.096 0.000 1.969 245 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 245 A C 1.913 179.413 177.584 -0.140 0.000 1.169 245 A CA 1.756 53.734 52.037 -0.097 0.000 0.635 245 A CB -0.476 18.472 19.000 -0.087 0.000 0.810 245 A HN 0.591 nan 8.150 nan 0.000 0.445 246 D N 0.212 120.468 120.400 -0.240 0.000 2.097 246 D HA -0.084 4.555 4.640 -0.001 0.000 0.197 246 D C 1.934 178.126 176.300 -0.180 0.000 0.984 246 D CA 1.021 54.744 54.000 -0.462 0.000 0.826 246 D CB -0.342 39.867 40.800 -0.985 0.000 0.973 246 D HN 0.444 nan 8.370 nan 0.000 0.460 247 L N 0.795 121.975 121.223 -0.072 0.000 2.109 247 L HA -0.089 4.250 4.340 -0.001 0.000 0.207 247 L C 2.390 179.292 176.870 0.053 0.000 1.086 247 L CA 1.407 56.294 54.840 0.077 0.000 0.760 247 L CB -0.652 41.371 42.059 -0.059 0.000 0.910 247 L HN 0.116 nan 8.230 nan 0.000 0.437 248 T N -3.538 111.013 114.554 -0.006 0.000 3.160 248 T HA -0.075 4.275 4.350 -0.001 0.000 0.257 248 T C 1.809 176.513 174.700 0.006 0.000 1.147 248 T CA 0.343 62.438 62.100 -0.009 0.000 1.064 248 T CB -0.181 68.669 68.868 -0.030 0.000 0.949 248 T HN 0.238 nan 8.240 nan 0.000 0.526 249 R N -0.136 120.383 120.500 0.031 0.000 2.240 249 R HA 0.303 4.642 4.340 -0.001 0.000 0.203 249 R C 0.789 177.137 176.300 0.080 0.000 1.011 249 R CA 0.236 56.363 56.100 0.045 0.000 1.007 249 R CB -0.227 30.099 30.300 0.043 0.000 0.911 249 R HN 0.457 nan 8.270 nan 0.000 0.468 250 M N 1.030 120.700 119.600 0.116 0.000 2.226 250 M HA 0.080 4.560 4.480 -0.001 0.000 0.324 250 M C 0.162 176.483 176.300 0.037 0.000 1.112 250 M CA 0.361 55.719 55.300 0.098 0.000 1.176 250 M CB 0.534 33.208 32.600 0.124 0.000 1.430 250 M HN -0.175 nan 8.290 nan 0.000 0.462 251 K N 1.710 122.124 120.400 0.024 0.000 2.436 251 K HA 0.049 4.368 4.320 -0.001 0.000 0.275 251 K C -1.786 174.790 176.600 -0.039 0.000 0.999 251 K CA -1.103 55.182 56.287 -0.003 0.000 0.980 251 K CB -0.059 32.446 32.500 0.008 0.000 0.919 251 K HN 0.288 nan 8.250 nan 0.000 0.484 252 P HA -0.190 nan 4.420 nan 0.000 0.222 252 P C 0.723 177.846 177.300 -0.295 0.000 1.142 252 P CA 1.288 64.285 63.100 -0.172 0.000 0.788 252 P CB 0.129 31.732 31.700 -0.161 0.000 0.767 253 T N -5.455 109.014 114.554 -0.141 0.000 3.054 253 T HA 0.494 4.843 4.350 -0.001 0.000 0.255 253 T C 0.771 175.580 174.700 0.182 0.000 1.035 253 T CA -0.292 61.807 62.100 -0.002 0.000 0.941 253 T CB -0.232 68.711 68.868 0.125 0.000 1.026 253 T HN -0.018 nan 8.240 nan 0.000 0.533 254 A N 1.532 124.403 122.820 0.085 0.000 2.304 254 A HA 0.707 5.026 4.320 -0.001 0.000 0.271 254 A C -0.352 177.312 177.584 0.132 0.000 1.091 254 A CA -0.723 51.372 52.037 0.098 0.000 0.812 254 A CB 0.302 19.336 19.000 0.056 0.000 1.056 254 A HN 0.528 nan 8.150 nan 0.000 0.489 255 L N 1.642 122.919 121.223 0.090 0.000 2.298 255 L HA 0.625 4.965 4.340 -0.001 0.000 0.284 255 L C -1.009 175.905 176.870 0.073 0.000 1.013 255 L CA -0.360 54.526 54.840 0.076 0.000 0.824 255 L CB 0.754 42.810 42.059 -0.005 0.000 1.221 255 L HN 0.558 nan 8.230 nan 0.000 0.418 256 F N 5.940 125.872 119.950 -0.031 0.000 2.411 256 F HA 0.620 5.147 4.527 -0.001 0.000 0.355 256 F C -0.648 175.111 175.800 -0.068 0.000 1.117 256 F CA -0.337 57.633 58.000 -0.050 0.000 1.139 256 F CB 1.057 40.048 39.000 -0.016 0.000 1.120 256 F HN 0.254 nan 8.300 nan 0.000 0.493 257 V N 5.867 125.429 119.914 -0.588 0.000 2.409 257 V HA 0.330 4.450 4.120 -0.001 0.000 0.291 257 V C -0.747 174.963 176.094 -0.641 0.000 1.020 257 V CA -0.821 61.210 62.300 -0.449 0.000 0.848 257 V CB 1.453 33.099 31.823 -0.294 0.000 0.990 257 V HN 0.714 nan 8.190 nan 0.000 0.430 258 N N 2.848 121.316 118.700 -0.387 0.000 2.573 258 N HA 0.257 4.996 4.740 -0.001 0.000 0.262 258 N C 0.406 175.750 175.510 -0.278 0.000 1.029 258 N CA -0.125 52.726 53.050 -0.331 0.000 0.882 258 N CB 1.853 40.283 38.487 -0.095 0.000 1.204 258 N HN 0.740 nan 8.380 nan 0.000 0.519 259 T N -0.966 113.414 114.554 -0.290 0.000 3.214 259 T HA 0.281 4.630 4.350 -0.001 0.000 0.264 259 T C 0.785 175.384 174.700 -0.168 0.000 1.012 259 T CA -0.076 61.892 62.100 -0.220 0.000 0.901 259 T CB 0.098 68.885 68.868 -0.136 0.000 1.070 259 T HN 0.135 nan 8.240 nan 0.000 0.561 260 S N 1.169 116.764 115.700 -0.176 0.000 2.460 260 S HA 0.467 4.937 4.470 -0.001 0.000 0.185 260 S C 0.277 174.838 174.600 -0.065 0.000 0.908 260 S CA -0.130 58.021 58.200 -0.081 0.000 0.894 260 S CB 0.244 63.389 63.200 -0.091 0.000 0.855 260 S HN 0.337 nan 8.310 nan 0.000 0.574 261 R N -0.607 119.850 120.500 -0.072 0.000 2.604 261 R HA 0.486 4.825 4.340 -0.001 0.000 0.270 261 R C -0.002 176.269 176.300 -0.048 0.000 1.052 261 R CA -0.163 55.912 56.100 -0.042 0.000 0.902 261 R CB 1.139 31.441 30.300 0.004 0.000 1.233 261 R HN 0.340 nan 8.270 nan 0.000 0.455 262 A N 1.413 124.209 122.820 -0.041 0.000 2.121 262 A HA -0.094 4.226 4.320 -0.001 0.000 0.218 262 A C 1.022 178.610 177.584 0.007 0.000 1.154 262 A CA 1.373 53.393 52.037 -0.028 0.000 0.679 262 A CB -0.021 18.973 19.000 -0.010 0.000 0.795 262 A HN 0.670 nan 8.150 nan 0.000 0.458 263 E N -0.146 120.061 120.200 0.012 0.000 2.481 263 E HA 0.092 4.441 4.350 -0.001 0.000 0.195 263 E C 1.480 178.084 176.600 0.006 0.000 1.047 263 E CA 0.123 56.533 56.400 0.017 0.000 0.867 263 E CB -0.260 29.454 29.700 0.024 0.000 0.858 263 E HN 0.668 nan 8.360 nan 0.000 0.513 264 L N -0.113 121.108 121.223 -0.004 0.000 2.265 264 L HA -0.037 4.302 4.340 -0.001 0.000 0.215 264 L C 0.421 177.292 176.870 0.003 0.000 1.117 264 L CA 0.355 55.184 54.840 -0.019 0.000 0.782 264 L CB -0.336 41.689 42.059 -0.056 0.000 0.914 264 L HN -0.066 nan 8.230 nan 0.000 0.441 265 V N 0.655 120.578 119.914 0.016 0.000 2.481 265 V HA 0.111 4.231 4.120 -0.001 0.000 0.286 265 V C 0.390 176.478 176.094 -0.010 0.000 1.042 265 V CA -1.118 61.180 62.300 -0.003 0.000 0.928 265 V CB 1.340 33.145 31.823 -0.031 0.000 0.986 265 V HN 0.283 nan 8.190 nan 0.000 0.462 266 E N 3.023 123.211 120.200 -0.020 0.000 2.415 266 E HA 0.091 4.440 4.350 -0.001 0.000 0.262 266 E C -0.108 176.483 176.600 -0.015 0.000 1.038 266 E CA -0.436 55.955 56.400 -0.015 0.000 0.921 266 E CB 0.972 30.659 29.700 -0.021 0.000 0.950 266 E HN 0.711 nan 8.360 nan 0.000 0.438 267 E N 1.788 121.985 120.200 -0.004 0.000 2.452 267 E HA -0.133 4.217 4.350 -0.001 0.000 0.261 267 E C -0.112 176.482 176.600 -0.010 0.000 0.987 267 E CA 0.258 56.659 56.400 0.002 0.000 0.926 267 E CB 0.201 29.906 29.700 0.007 0.000 0.934 267 E HN 0.593 nan 8.360 nan 0.000 0.452 268 N N 2.125 120.820 118.700 -0.009 0.000 2.678 268 N HA -0.222 4.518 4.740 -0.001 0.000 0.250 268 N C 0.685 176.176 175.510 -0.031 0.000 1.136 268 N CA 0.761 53.799 53.050 -0.021 0.000 0.757 268 N CB -0.945 37.526 38.487 -0.027 0.000 1.135 268 N HN 0.702 nan 8.380 nan 0.000 0.565 269 G N 0.560 109.337 108.800 -0.038 0.000 2.404 269 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.213 269 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.213 269 G C 1.526 176.379 174.900 -0.079 0.000 1.189 269 G CA 0.997 46.062 45.100 -0.058 0.000 0.796 269 G HN 0.401 nan 8.290 nan 0.000 0.532 270 M N 0.626 120.170 119.600 -0.094 0.000 2.082 270 M HA -0.113 4.366 4.480 -0.001 0.000 0.258 270 M C 2.449 178.713 176.300 -0.060 0.000 1.069 270 M CA 1.638 56.868 55.300 -0.116 0.000 1.102 270 M CB -0.315 32.222 32.600 -0.105 0.000 1.336 270 M HN 0.035 nan 8.290 nan 0.000 0.404 271 V N 0.266 120.162 119.914 -0.031 0.000 2.287 271 V HA -0.314 3.805 4.120 -0.001 0.000 0.248 271 V C 2.305 178.382 176.094 -0.030 0.000 1.053 271 V CA 2.480 64.768 62.300 -0.020 0.000 1.027 271 V CB -1.410 30.399 31.823 -0.023 0.000 0.646 271 V HN 0.639 nan 8.190 nan 0.000 0.447 272 T N 0.236 114.768 114.554 -0.037 0.000 2.737 272 T HA -0.115 4.234 4.350 -0.001 0.000 0.265 272 T C 2.096 176.771 174.700 -0.041 0.000 1.038 272 T CA 1.482 63.560 62.100 -0.037 0.000 1.144 272 T CB -0.513 68.333 68.868 -0.038 0.000 0.866 272 T HN 0.567 nan 8.240 nan 0.000 0.434 273 A N 1.562 124.350 122.820 -0.053 0.000 1.873 273 A HA -0.079 4.241 4.320 -0.001 0.000 0.218 273 A C 2.329 179.886 177.584 -0.045 0.000 1.193 273 A CA 1.511 53.515 52.037 -0.056 0.000 0.629 273 A CB -1.042 17.909 19.000 -0.082 0.000 0.826 273 A HN 0.476 nan 8.150 nan 0.000 0.447 274 L N -0.431 120.768 121.223 -0.040 0.000 2.141 274 L HA -0.158 4.181 4.340 -0.001 0.000 0.209 274 L C 2.217 179.073 176.870 -0.023 0.000 1.094 274 L CA 0.953 55.779 54.840 -0.024 0.000 0.763 274 L CB -0.556 41.500 42.059 -0.005 0.000 0.908 274 L HN 0.422 nan 8.230 nan 0.000 0.437 275 N N 0.278 118.964 118.700 -0.024 0.000 2.309 275 N HA -0.141 4.598 4.740 -0.001 0.000 0.182 275 N C 1.882 177.374 175.510 -0.030 0.000 1.018 275 N CA 1.043 54.079 53.050 -0.023 0.000 0.876 275 N CB 0.014 38.488 38.487 -0.022 0.000 0.972 275 N HN 0.280 nan 8.380 nan 0.000 0.434 276 R N -0.642 119.837 120.500 -0.035 0.000 2.210 276 R HA 0.113 4.452 4.340 -0.001 0.000 0.203 276 R C 1.153 177.424 176.300 -0.048 0.000 1.010 276 R CA 0.735 56.812 56.100 -0.038 0.000 1.008 276 R CB 0.277 30.556 30.300 -0.036 0.000 0.923 276 R HN 0.243 nan 8.270 nan 0.000 0.469 277 G N 0.221 108.987 108.800 -0.056 0.000 2.154 277 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.186 277 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.186 277 G C -0.289 174.555 174.900 -0.093 0.000 1.000 277 G CA -0.509 44.541 45.100 -0.084 0.000 0.664 277 G HN 0.221 nan 8.290 nan 0.000 0.513 278 R N 0.934 121.398 120.500 -0.059 0.000 2.510 278 R HA 0.418 4.757 4.340 -0.001 0.000 0.294 278 R C -2.661 173.630 176.300 -0.016 0.000 1.056 278 R CA -1.700 54.376 56.100 -0.039 0.000 0.918 278 R CB 2.901 33.184 30.300 -0.027 0.000 1.187 278 R HN 0.136 nan 8.270 nan 0.000 0.437 279 P HA -0.008 nan 4.420 nan 0.000 0.275 279 P C 0.279 177.568 177.300 -0.018 0.000 1.270 279 P CA -0.034 63.078 63.100 0.020 0.000 0.791 279 P CB 0.773 32.525 31.700 0.087 0.000 1.089 280 G N -0.916 107.867 108.800 -0.028 0.000 2.494 280 G HA2 0.081 4.040 3.960 -0.001 0.000 0.216 280 G HA3 0.081 4.040 3.960 -0.001 0.000 0.216 280 G C 0.623 175.630 174.900 0.177 0.000 1.140 280 G CA 0.468 45.490 45.100 -0.129 0.000 0.801 280 G HN 0.507 nan 8.290 nan 0.000 0.536 281 M N -0.535 119.204 119.600 0.231 0.000 2.520 281 M HA 0.639 5.119 4.480 -0.001 0.000 0.280 281 M C -1.966 174.421 176.300 0.146 0.000 1.232 281 M CA -0.672 54.752 55.300 0.206 0.000 0.892 281 M CB 2.284 35.015 32.600 0.217 0.000 1.728 281 M HN 0.066 nan 8.290 nan 0.000 0.475 282 A N 2.156 125.045 122.820 0.114 0.000 2.423 282 A HA 1.002 5.322 4.320 -0.001 0.000 0.304 282 A C -1.549 176.070 177.584 0.059 0.000 1.104 282 A CA -0.474 51.641 52.037 0.131 0.000 0.757 282 A CB 1.796 20.895 19.000 0.165 0.000 1.313 282 A HN 1.084 nan 8.150 nan 0.000 0.423 283 A N 1.698 124.534 122.820 0.026 0.000 2.375 283 A HA 0.663 4.982 4.320 -0.001 0.000 0.291 283 A C -1.102 176.442 177.584 -0.066 0.000 1.160 283 A CA -0.266 51.749 52.037 -0.035 0.000 0.747 283 A CB 0.408 19.356 19.000 -0.087 0.000 1.170 283 A HN 0.597 nan 8.150 nan 0.000 0.458 284 I N 2.365 122.890 120.570 -0.075 0.000 2.466 284 I HA 0.329 4.498 4.170 -0.001 0.000 0.289 284 I C 0.009 175.965 176.117 -0.268 0.000 1.026 284 I CA -0.277 60.905 61.300 -0.197 0.000 1.078 284 I CB 1.905 39.778 38.000 -0.212 0.000 1.249 284 I HN 0.798 nan 8.210 nan 0.000 0.429 285 D N 4.054 124.239 120.400 -0.358 0.000 2.449 285 D HA 0.135 4.775 4.640 -0.001 0.000 0.210 285 D C -0.142 175.873 176.300 -0.476 0.000 1.094 285 D CA 0.548 54.376 54.000 -0.286 0.000 0.846 285 D CB 0.893 41.559 40.800 -0.224 0.000 1.003 285 D HN 0.277 nan 8.370 nan 0.000 0.504 286 V N -1.276 118.163 119.914 -0.792 0.000 2.709 286 V HA 0.728 4.847 4.120 -0.001 0.000 0.308 286 V C -0.922 174.666 176.094 -0.844 0.000 1.062 286 V CA -0.944 60.975 62.300 -0.636 0.000 0.901 286 V CB 1.311 32.888 31.823 -0.410 0.000 1.003 286 V HN -0.132 nan 8.190 nan 0.000 0.425 287 F N 0.870 120.809 119.950 -0.017 0.000 2.588 287 F HA 0.644 5.171 4.527 -0.001 0.000 0.314 287 F C 1.250 177.079 175.800 0.048 0.000 1.069 287 F CA -0.827 57.175 58.000 0.004 0.000 0.931 287 F CB 2.062 41.016 39.000 -0.077 0.000 1.260 287 F HN 0.523 nan 8.300 nan 0.000 0.465 288 E N 0.090 120.437 120.200 0.245 0.000 2.070 288 E HA -0.096 4.254 4.350 -0.001 0.000 0.197 288 E C -0.037 176.656 176.600 0.156 0.000 1.004 288 E CA 1.581 58.080 56.400 0.165 0.000 0.805 288 E CB -0.043 29.745 29.700 0.147 0.000 0.744 288 E HN 0.461 nan 8.360 nan 0.000 0.451 289 T N 1.142 115.801 114.554 0.175 0.000 2.815 289 T HA 0.384 4.733 4.350 -0.001 0.000 0.289 289 T C -0.844 173.920 174.700 0.106 0.000 1.000 289 T CA -0.628 61.547 62.100 0.123 0.000 0.958 289 T CB 1.282 70.210 68.868 0.101 0.000 0.944 289 T HN -0.044 nan 8.240 nan 0.000 0.442 290 E N 3.165 123.425 120.200 0.101 0.000 2.222 290 E HA 0.442 4.791 4.350 -0.001 0.000 0.267 290 E C -2.515 174.118 176.600 0.055 0.000 0.884 290 E CA -2.217 54.226 56.400 0.071 0.000 0.764 290 E CB 1.529 31.318 29.700 0.149 0.000 1.169 290 E HN 0.326 nan 8.360 nan 0.000 0.413 291 P HA 0.058 nan 4.420 nan 0.000 0.270 291 P C -0.366 176.867 177.300 -0.112 0.000 1.223 291 P CA -0.108 62.931 63.100 -0.101 0.000 0.785 291 P CB 0.388 32.019 31.700 -0.116 0.000 0.923 292 I N -1.438 118.993 120.570 -0.232 0.000 2.664 292 I HA 0.469 4.639 4.170 -0.001 0.000 0.308 292 I C -0.496 175.531 176.117 -0.149 0.000 0.984 292 I CA -1.118 60.041 61.300 -0.236 0.000 1.213 292 I CB 0.727 38.356 38.000 -0.618 0.000 1.379 292 I HN -0.007 nan 8.210 nan 0.000 0.501 293 L N 2.762 123.953 121.223 -0.054 0.000 2.421 293 L HA 0.206 4.546 4.340 -0.001 0.000 0.263 293 L C 1.382 178.234 176.870 -0.031 0.000 1.122 293 L CA 0.019 54.839 54.840 -0.033 0.000 0.804 293 L CB 1.209 43.267 42.059 -0.001 0.000 1.150 293 L HN 0.799 nan 8.230 nan 0.000 0.457 294 Q N 0.386 120.167 119.800 -0.031 0.000 2.297 294 Q HA -0.074 4.265 4.340 -0.001 0.000 0.208 294 Q C 1.195 177.195 176.000 -0.000 0.000 0.981 294 Q CA 1.739 57.527 55.803 -0.025 0.000 0.876 294 Q CB -0.523 28.201 28.738 -0.022 0.000 0.921 294 Q HN 0.730 nan 8.270 nan 0.000 0.446 295 G N -0.251 108.556 108.800 0.010 0.000 3.371 295 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.248 295 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.248 295 G C -0.491 174.421 174.900 0.019 0.000 1.161 295 G CA -0.450 44.656 45.100 0.010 0.000 0.796 295 G HN 0.457 nan 8.290 nan 0.000 0.539 296 H N 1.144 120.179 119.070 -0.059 0.000 3.004 296 H HA 0.028 4.584 4.556 -0.001 0.000 0.316 296 H C 1.393 176.704 175.328 -0.028 0.000 1.014 296 H CA 0.805 56.818 56.048 -0.058 0.000 1.454 296 H CB 1.062 30.750 29.762 -0.123 0.000 1.472 296 H HN 0.055 nan 8.280 nan 0.000 0.571 297 T N 5.745 120.129 114.554 -0.282 0.000 2.665 297 T HA -0.175 4.175 4.350 -0.001 0.000 0.268 297 T C 2.455 177.168 174.700 0.021 0.000 1.035 297 T CA 1.258 63.286 62.100 -0.120 0.000 1.151 297 T CB -0.015 68.761 68.868 -0.154 0.000 0.862 297 T HN 0.544 nan 8.240 nan 0.000 0.438 298 L N 0.097 121.405 121.223 0.142 0.000 2.012 298 L HA -0.091 4.248 4.340 -0.001 0.000 0.210 298 L C 2.528 179.531 176.870 0.222 0.000 1.073 298 L CA 1.028 56.024 54.840 0.259 0.000 0.748 298 L CB -0.563 41.766 42.059 0.450 0.000 0.891 298 L HN 0.228 nan 8.230 nan 0.000 0.431 299 L N -0.190 121.191 121.223 0.263 0.000 2.127 299 L HA -0.186 4.153 4.340 -0.001 0.000 0.211 299 L C 2.592 179.498 176.870 0.060 0.000 1.089 299 L CA 1.603 56.503 54.840 0.100 0.000 0.757 299 L CB -0.592 41.476 42.059 0.016 0.000 0.899 299 L HN 0.125 nan 8.230 nan 0.000 0.434 300 R N -0.811 119.726 120.500 0.061 0.000 2.235 300 R HA 0.066 4.406 4.340 -0.001 0.000 0.213 300 R C 0.526 176.841 176.300 0.024 0.000 1.059 300 R CA 0.375 56.492 56.100 0.028 0.000 0.997 300 R CB -0.761 29.548 30.300 0.016 0.000 0.884 300 R HN 0.384 nan 8.270 nan 0.000 0.462 301 M N 0.746 120.369 119.600 0.038 0.000 2.120 301 M HA 0.059 4.538 4.480 -0.001 0.000 0.354 301 M C 1.534 177.848 176.300 0.024 0.000 1.287 301 M CA 0.034 55.352 55.300 0.031 0.000 1.103 301 M CB 1.503 34.128 32.600 0.042 0.000 1.623 301 M HN 0.053 nan 8.290 nan 0.000 0.471 302 E N 3.020 123.226 120.200 0.011 0.000 2.097 302 E HA -0.256 4.094 4.350 -0.001 0.000 0.196 302 E C 0.767 177.369 176.600 0.003 0.000 1.000 302 E CA 1.776 58.173 56.400 -0.004 0.000 0.804 302 E CB 0.190 29.886 29.700 -0.006 0.000 0.740 302 E HN 0.768 nan 8.360 nan 0.000 0.454 303 N N -0.051 118.670 118.700 0.034 0.000 2.320 303 N HA 0.012 4.751 4.740 -0.001 0.000 0.237 303 N C -1.093 174.454 175.510 0.061 0.000 1.129 303 N CA -0.149 52.938 53.050 0.062 0.000 0.854 303 N CB -0.074 38.488 38.487 0.125 0.000 1.083 303 N HN -0.010 nan 8.380 nan 0.000 0.504 304 C N 1.092 120.420 119.300 0.047 0.000 2.383 304 C HA 0.534 4.993 4.460 -0.001 0.000 0.330 304 C C -0.302 174.714 174.990 0.043 0.000 1.168 304 C CA -1.063 57.990 59.018 0.059 0.000 1.374 304 C CB -0.574 27.219 27.740 0.088 0.000 2.014 304 C HN 0.398 nan 8.230 nan 0.000 0.439 305 I N 5.744 126.328 120.570 0.023 0.000 2.322 305 I HA 0.259 4.429 4.170 -0.001 0.000 0.292 305 I C 0.073 176.213 176.117 0.038 0.000 1.060 305 I CA 0.180 61.483 61.300 0.006 0.000 1.309 305 I CB 0.412 38.392 38.000 -0.033 0.000 1.415 305 I HN 0.586 nan 8.210 nan 0.000 0.492 306 C N 4.778 124.122 119.300 0.073 0.000 2.303 306 C HA 0.571 5.030 4.460 -0.001 0.000 0.326 306 C C 0.688 175.752 174.990 0.123 0.000 1.285 306 C CA -0.514 58.608 59.018 0.174 0.000 1.675 306 C CB 0.675 28.563 27.740 0.247 0.000 2.289 306 C HN 0.768 nan 8.230 nan 0.000 0.512 307 T N 0.701 115.340 114.554 0.142 0.000 2.888 307 T HA 0.590 4.939 4.350 -0.001 0.000 0.284 307 T C -2.794 172.012 174.700 0.176 0.000 1.017 307 T CA -1.876 60.277 62.100 0.089 0.000 1.022 307 T CB 1.722 70.605 68.868 0.025 0.000 1.013 307 T HN 0.447 nan 8.240 nan 0.000 0.465 308 P HA 0.217 nan 4.420 nan 0.000 0.219 308 P C -0.133 177.277 177.300 0.183 0.000 1.832 308 P CA -0.117 63.046 63.100 0.106 0.000 1.014 308 P CB -1.174 30.504 31.700 -0.037 0.000 1.939 309 H N 1.779 120.927 119.070 0.129 0.000 2.496 309 H HA -0.158 4.398 4.556 -0.001 0.000 0.323 309 H C 0.716 176.098 175.328 0.091 0.000 1.054 309 H CA -0.084 56.028 56.048 0.106 0.000 1.095 309 H CB -0.838 29.001 29.762 0.128 0.000 1.595 309 H HN 0.430 nan 8.280 nan 0.000 0.388 310 I N -2.681 117.999 120.570 0.184 0.000 3.956 310 I HA 0.289 4.458 4.170 -0.001 0.000 0.333 310 I C 2.194 178.356 176.117 0.075 0.000 1.302 310 I CA 0.303 61.670 61.300 0.112 0.000 1.122 310 I CB 0.305 38.325 38.000 0.033 0.000 1.013 310 I HN 0.363 nan 8.210 nan 0.000 0.405 311 G N 1.958 110.817 108.800 0.099 0.000 2.556 311 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.220 311 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.220 311 G C 1.158 175.923 174.900 -0.225 0.000 1.156 311 G CA 1.379 46.437 45.100 -0.070 0.000 0.766 311 G HN 0.609 nan 8.290 nan 0.000 0.583 312 Y N -0.712 119.609 120.300 0.034 0.000 2.467 312 Y HA 0.370 4.919 4.550 -0.001 0.000 0.250 312 Y C 0.752 176.592 175.900 -0.100 0.000 1.155 312 Y CA -0.582 57.477 58.100 -0.069 0.000 1.249 312 Y CB 0.913 39.282 38.460 -0.152 0.000 1.146 312 Y HN -0.066 nan 8.280 nan 0.000 0.524 313 V N 2.371 122.283 119.914 -0.003 0.000 2.276 313 V HA 0.146 4.265 4.120 -0.001 0.000 0.249 313 V C 0.027 175.924 176.094 -0.327 0.000 1.160 313 V CA 0.030 62.160 62.300 -0.284 0.000 1.042 313 V CB -0.026 31.716 31.823 -0.136 0.000 1.224 313 V HN 0.180 nan 8.190 nan 0.000 0.496 314 E N 3.443 123.411 120.200 -0.386 0.000 2.343 314 E HA 0.293 4.642 4.350 -0.001 0.000 0.278 314 E C 0.602 177.108 176.600 -0.157 0.000 0.910 314 E CA -0.766 55.510 56.400 -0.207 0.000 0.757 314 E CB 2.097 31.737 29.700 -0.100 0.000 1.218 314 E HN 0.371 nan 8.360 nan 0.000 0.435 315 R N 2.112 122.562 120.500 -0.083 0.000 2.139 315 R HA -0.154 4.185 4.340 -0.001 0.000 0.243 315 R C 1.126 177.481 176.300 0.093 0.000 1.145 315 R CA 2.049 58.153 56.100 0.006 0.000 0.976 315 R CB 0.282 30.585 30.300 0.006 0.000 0.866 315 R HN 0.513 nan 8.270 nan 0.000 0.449 316 E N -1.028 119.222 120.200 0.083 0.000 2.216 316 E HA -0.002 4.347 4.350 -0.001 0.000 0.192 316 E C 1.946 178.657 176.600 0.186 0.000 0.973 316 E CA 0.354 56.826 56.400 0.121 0.000 0.851 316 E CB 0.275 30.027 29.700 0.086 0.000 0.804 316 E HN 0.212 nan 8.360 nan 0.000 0.477 317 S N 0.484 116.293 115.700 0.180 0.000 2.353 317 S HA -0.165 4.304 4.470 -0.001 0.000 0.222 317 S C 1.756 176.600 174.600 0.408 0.000 1.035 317 S CA 1.122 59.476 58.200 0.256 0.000 1.025 317 S CB -0.262 62.973 63.200 0.058 0.000 0.902 317 S HN 0.279 nan 8.310 nan 0.000 0.440 318 Y N 2.088 122.485 120.300 0.162 0.000 2.165 318 Y HA -0.069 4.481 4.550 -0.001 0.000 0.286 318 Y C 2.588 178.680 175.900 0.320 0.000 1.155 318 Y CA 0.701 58.989 58.100 0.313 0.000 1.164 318 Y CB -0.722 37.861 38.460 0.205 0.000 0.978 318 Y HN 0.237 nan 8.280 nan 0.000 0.513 319 E N -0.764 119.639 120.200 0.338 0.000 2.077 319 E HA -0.230 4.119 4.350 -0.001 0.000 0.193 319 E C 2.327 179.037 176.600 0.184 0.000 0.989 319 E CA 1.134 57.665 56.400 0.219 0.000 0.800 319 E CB -0.358 29.438 29.700 0.160 0.000 0.746 319 E HN 0.413 nan 8.360 nan 0.000 0.452 320 M N -0.572 119.153 119.600 0.209 0.000 2.115 320 M HA -0.115 4.365 4.480 -0.001 0.000 0.261 320 M C 2.022 178.382 176.300 0.099 0.000 1.079 320 M CA 1.246 56.634 55.300 0.145 0.000 1.143 320 M CB -0.548 32.147 32.600 0.158 0.000 1.332 320 M HN 0.047 nan 8.290 nan 0.000 0.421 321 Y N -0.184 120.098 120.300 -0.031 0.000 2.151 321 Y HA -0.285 4.264 4.550 -0.001 0.000 0.284 321 Y C 1.999 177.637 175.900 -0.437 0.000 1.166 321 Y CA 1.968 59.936 58.100 -0.221 0.000 1.163 321 Y CB -0.334 37.959 38.460 -0.277 0.000 0.974 321 Y HN 0.205 nan 8.280 nan 0.000 0.511 322 F N -1.668 118.186 119.950 -0.161 0.000 2.664 322 F HA 0.105 4.631 4.527 -0.001 0.000 0.296 322 F C 2.276 177.669 175.800 -0.677 0.000 1.125 322 F CA 0.702 58.352 58.000 -0.584 0.000 1.444 322 F CB -0.695 37.871 39.000 -0.723 0.000 1.114 322 F HN -0.060 nan 8.300 nan 0.000 0.576 323 G N 0.561 109.287 108.800 -0.124 0.000 2.402 323 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.216 323 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.216 323 G C 1.769 176.648 174.900 -0.034 0.000 1.162 323 G CA 0.760 45.837 45.100 -0.037 0.000 0.777 323 G HN 0.311 nan 8.290 nan 0.000 0.539 324 I N 1.316 121.840 120.570 -0.078 0.000 2.202 324 I HA -0.143 4.026 4.170 -0.001 0.000 0.242 324 I C 3.272 179.355 176.117 -0.056 0.000 1.091 324 I CA 0.985 62.241 61.300 -0.074 0.000 1.368 324 I CB -0.182 37.741 38.000 -0.128 0.000 1.058 324 I HN 0.242 nan 8.210 nan 0.000 0.410 325 A N 0.663 123.412 122.820 -0.117 0.000 1.972 325 A HA -0.168 4.151 4.320 -0.001 0.000 0.219 325 A C 2.017 179.725 177.584 0.207 0.000 1.169 325 A CA 1.447 53.468 52.037 -0.026 0.000 0.635 325 A CB -0.624 18.308 19.000 -0.114 0.000 0.810 325 A HN 0.326 nan 8.150 nan 0.000 0.446 326 F N -0.621 119.358 119.950 0.048 0.000 2.234 326 F HA 0.000 4.527 4.527 -0.001 0.000 0.296 326 F C 2.464 178.266 175.800 0.003 0.000 1.089 326 F CA 1.212 59.229 58.000 0.028 0.000 1.343 326 F CB -1.134 37.896 39.000 0.050 0.000 1.040 326 F HN 0.300 nan 8.300 nan 0.000 0.498 327 Q N 0.895 120.815 119.800 0.199 0.000 2.167 327 Q HA -0.128 4.212 4.340 -0.001 0.000 0.202 327 Q C 1.767 177.807 176.000 0.065 0.000 0.970 327 Q CA 1.440 57.307 55.803 0.106 0.000 0.855 327 Q CB -0.397 28.384 28.738 0.072 0.000 0.911 327 Q HN 0.138 nan 8.270 nan 0.000 0.438 328 N N -0.076 118.657 118.700 0.055 0.000 2.149 328 N HA -0.128 4.612 4.740 -0.001 0.000 0.188 328 N C 1.545 177.071 175.510 0.026 0.000 1.019 328 N CA 1.381 54.448 53.050 0.028 0.000 0.857 328 N CB -0.201 38.292 38.487 0.011 0.000 0.997 328 N HN 0.353 nan 8.380 nan 0.000 0.426 329 I N 0.497 121.091 120.570 0.040 0.000 2.252 329 I HA -0.215 3.954 4.170 -0.001 0.000 0.245 329 I C 1.917 178.030 176.117 -0.005 0.000 1.102 329 I CA 0.793 62.092 61.300 -0.002 0.000 1.385 329 I CB -0.148 37.827 38.000 -0.041 0.000 1.064 329 I HN 0.085 nan 8.210 nan 0.000 0.414 330 L N 0.124 121.361 121.223 0.023 0.000 2.093 330 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 330 L C 2.014 178.902 176.870 0.030 0.000 1.085 330 L CA 1.151 56.014 54.840 0.038 0.000 0.755 330 L CB -0.676 41.417 42.059 0.058 0.000 0.904 330 L HN 0.247 nan 8.230 nan 0.000 0.435 331 D N 0.019 120.434 120.400 0.025 0.000 2.178 331 D HA -0.142 4.498 4.640 -0.001 0.000 0.202 331 D C 2.052 178.358 176.300 0.010 0.000 0.974 331 D CA 0.996 55.006 54.000 0.017 0.000 0.841 331 D CB 0.022 40.829 40.800 0.013 0.000 0.953 331 D HN 0.167 nan 8.370 nan 0.000 0.478 332 I N 0.439 121.014 120.570 0.007 0.000 2.439 332 I HA -0.107 4.063 4.170 -0.001 0.000 0.251 332 I C 1.574 177.693 176.117 0.004 0.000 1.139 332 I CA 0.721 62.023 61.300 0.002 0.000 1.438 332 I CB 0.027 38.025 38.000 -0.004 0.000 1.085 332 I HN -0.053 nan 8.210 nan 0.000 0.427 333 L N 0.554 121.783 121.223 0.009 0.000 2.682 333 L HA 0.050 4.389 4.340 -0.001 0.000 0.240 333 L C 0.771 177.652 176.870 0.018 0.000 1.178 333 L CA 0.169 55.019 54.840 0.017 0.000 0.970 333 L CB -0.384 41.695 42.059 0.034 0.000 1.179 333 L HN 0.280 nan 8.230 nan 0.000 0.435 334 Q N -0.710 119.098 119.800 0.012 0.000 2.064 334 Q HA 0.217 4.556 4.340 -0.001 0.000 0.213 334 Q C 1.350 177.354 176.000 0.006 0.000 0.779 334 Q CA 0.623 56.432 55.803 0.010 0.000 1.032 334 Q CB 1.492 30.236 28.738 0.012 0.000 1.203 334 Q HN 0.437 nan 8.270 nan 0.000 0.457 335 G N 2.257 111.060 108.800 0.005 0.000 2.212 335 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.266 335 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.266 335 G C 0.376 175.276 174.900 0.001 0.000 0.978 335 G CA 0.501 45.602 45.100 0.002 0.000 0.632 335 G HN 0.346 nan 8.290 nan 0.000 0.537 336 N N 0.558 119.259 118.700 0.002 0.000 2.416 336 N HA 0.328 5.068 4.740 -0.001 0.000 0.265 336 N C 1.049 176.559 175.510 -0.001 0.000 1.195 336 N CA 0.646 53.696 53.050 0.001 0.000 0.943 336 N CB 0.993 39.482 38.487 0.003 0.000 1.115 336 N HN 0.918 nan 8.380 nan 0.000 0.481 337 V N 0.109 120.021 119.914 -0.003 0.000 2.988 337 V HA 0.331 4.451 4.120 -0.001 0.000 0.356 337 V C 0.609 176.698 176.094 -0.008 0.000 1.380 337 V CA -0.375 61.922 62.300 -0.006 0.000 1.184 337 V CB 0.105 31.925 31.823 -0.006 0.000 1.204 337 V HN 0.250 nan 8.190 nan 0.000 0.530 338 D N 2.486 122.881 120.400 -0.008 0.000 2.149 338 D HA -0.160 4.480 4.640 -0.001 0.000 0.198 338 D C 2.274 178.565 176.300 -0.015 0.000 0.990 338 D CA 2.162 56.155 54.000 -0.011 0.000 0.839 338 D CB 0.001 40.794 40.800 -0.011 0.000 0.948 338 D HN 0.736 nan 8.370 nan 0.000 0.460 339 S N -0.381 115.309 115.700 -0.016 0.000 2.603 339 S HA 0.053 4.523 4.470 -0.001 0.000 0.220 339 S C 0.660 175.247 174.600 -0.022 0.000 0.967 339 S CA -0.368 57.819 58.200 -0.022 0.000 0.920 339 S CB -0.111 63.075 63.200 -0.024 0.000 0.773 339 S HN -0.064 nan 8.310 nan 0.000 0.529 340 V N 2.738 122.641 119.914 -0.018 0.000 2.397 340 V HA 0.382 4.501 4.120 -0.001 0.000 0.262 340 V C 1.561 177.642 176.094 -0.021 0.000 1.047 340 V CA 0.183 62.472 62.300 -0.019 0.000 1.003 340 V CB -0.253 31.561 31.823 -0.015 0.000 1.037 340 V HN 0.531 nan 8.190 nan 0.000 0.480 341 A N 4.898 127.702 122.820 -0.025 0.000 2.067 341 A HA -0.053 4.266 4.320 -0.001 0.000 0.219 341 A C 1.104 178.674 177.584 -0.025 0.000 1.158 341 A CA 1.126 53.147 52.037 -0.027 0.000 0.661 341 A CB -0.299 18.681 19.000 -0.034 0.000 0.801 341 A HN 0.886 nan 8.150 nan 0.000 0.452 342 N N -1.054 117.632 118.700 -0.024 0.000 2.851 342 N HA 0.313 5.052 4.740 -0.001 0.000 0.248 342 N C -2.844 172.656 175.510 -0.017 0.000 1.221 342 N CA -2.053 50.984 53.050 -0.021 0.000 0.847 342 N CB 0.948 39.421 38.487 -0.024 0.000 1.150 342 N HN -0.064 nan 8.380 nan 0.000 0.507 343 P HA -0.029 nan 4.420 nan 0.000 0.219 343 P C 0.992 178.286 177.300 -0.010 0.000 1.150 343 P CA 1.144 64.237 63.100 -0.012 0.000 0.814 343 P CB 0.225 31.919 31.700 -0.011 0.000 0.787 344 T N -0.405 114.143 114.554 -0.010 0.000 2.849 344 T HA -0.138 4.212 4.350 -0.001 0.000 0.270 344 T C 1.849 176.543 174.700 -0.009 0.000 1.066 344 T CA 1.431 63.525 62.100 -0.009 0.000 1.130 344 T CB -0.797 68.066 68.868 -0.009 0.000 0.864 344 T HN 0.096 nan 8.240 nan 0.000 0.481 345 A N 1.029 123.842 122.820 -0.011 0.000 2.067 345 A HA 0.119 4.438 4.320 -0.001 0.000 0.219 345 A C 2.103 179.681 177.584 -0.009 0.000 1.158 345 A CA 0.844 52.874 52.037 -0.011 0.000 0.661 345 A CB -0.652 18.340 19.000 -0.013 0.000 0.801 345 A HN 0.521 nan 8.150 nan 0.000 0.452 346 L N -0.687 120.531 121.223 -0.008 0.000 2.418 346 L HA 0.132 4.471 4.340 -0.001 0.000 0.218 346 L C 1.551 178.418 176.870 -0.006 0.000 1.125 346 L CA 0.097 54.933 54.840 -0.007 0.000 0.835 346 L CB -0.470 41.585 42.059 -0.007 0.000 0.953 346 L HN 0.355 nan 8.230 nan 0.000 0.454 347 A N 1.124 123.941 122.820 -0.006 0.000 2.425 347 A HA 0.319 4.638 4.320 -0.001 0.000 0.242 347 A C -2.018 175.563 177.584 -0.004 0.000 1.077 347 A CA -1.013 51.021 52.037 -0.005 0.000 0.781 347 A CB -0.565 18.432 19.000 -0.005 0.000 1.020 347 A HN -0.031 nan 8.150 nan 0.000 0.494 348 P HA 0.097 nan 4.420 nan 0.000 0.267 348 P C 0.776 178.074 177.300 -0.003 0.000 1.200 348 P CA 0.662 63.760 63.100 -0.003 0.000 0.772 348 P CB 0.739 32.437 31.700 -0.003 0.000 0.855 349 A N 3.484 126.302 122.820 -0.003 0.000 1.986 349 A HA -0.197 4.123 4.320 -0.001 0.000 0.220 349 A C 2.242 179.825 177.584 -0.003 0.000 1.171 349 A CA 1.536 53.571 52.037 -0.003 0.000 0.640 349 A CB -1.401 17.597 19.000 -0.003 0.000 0.811 349 A HN 0.566 nan 8.150 nan 0.000 0.451 350 L N -0.625 120.597 121.223 -0.003 0.000 2.079 350 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 350 L C 2.138 179.006 176.870 -0.003 0.000 1.081 350 L CA 1.047 55.885 54.840 -0.002 0.000 0.752 350 L CB -0.288 41.770 42.059 -0.002 0.000 0.896 350 L HN 0.402 nan 8.230 nan 0.000 0.433 351 I N -1.209 119.359 120.570 -0.003 0.000 3.172 351 I HA 0.011 4.180 4.170 -0.001 0.000 0.278 351 I C 1.661 177.776 176.117 -0.003 0.000 1.174 351 I CA 0.350 61.649 61.300 -0.003 0.000 1.445 351 I CB -0.841 37.157 38.000 -0.003 0.000 1.175 351 I HN 0.313 nan 8.210 nan 0.000 0.447 352 R N 0.000 120.498 120.500 -0.004 0.000 2.786 352 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 352 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 352 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 352 R HN 0.000 nan 8.270 nan 0.000 0.535