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 1hi9_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKLYMSVDME GISGLPDDTF VDSGKRNYER GRLIMTEEAN YCIAEAFNSG DATA SEQUENCE CTEVLVNDSH SKMNNLMVEK LHPEADLISG DVKPFSMVEG LDDTFRGALF DATA SEQUENCE LGYHARASTP GVMSHSMIFG VRHFYINDRP VGELGLNAYV AGYYDVPVLM DATA SEQUENCE VAGDDRAAKE AEELIPNVTT AAVKQTISRS AVKCLSPAKR GRLLTEKTAF DATA SEQUENCE ALQNKDKVKP LTPPDRPVLS IEFANYGQAE WANLMPGTEI KTGTTTVQFQ DATA SEQUENCE AKDMLEAYQA MLVMTELAMR TSFC 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.276 176.300 -0.040 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 K N 3.046 123.393 120.400 -0.090 0.000 2.258 2 K HA 0.655 4.975 4.320 -0.000 0.000 0.284 2 K C -1.155 175.514 176.600 0.115 0.000 1.051 2 K CA -0.696 55.522 56.287 -0.115 0.000 0.923 2 K CB 1.758 33.936 32.500 -0.536 0.000 1.046 2 K HN 0.570 nan 8.250 nan 0.000 0.474 3 L N 4.744 126.092 121.223 0.209 0.000 2.341 3 L HA 0.385 4.725 4.340 -0.000 0.000 0.278 3 L C -1.513 175.563 176.870 0.342 0.000 1.005 3 L CA -0.732 54.254 54.840 0.242 0.000 0.818 3 L CB 1.088 43.154 42.059 0.013 0.000 1.259 3 L HN 0.664 nan 8.230 nan 0.000 0.418 4 Y N 5.443 125.791 120.300 0.080 0.000 2.342 4 Y HA 0.519 5.069 4.550 0.000 0.000 0.334 4 Y C -0.591 175.254 175.900 -0.092 0.000 1.067 4 Y CA -0.550 57.415 58.100 -0.224 0.000 1.128 4 Y CB 1.468 39.532 38.460 -0.659 0.000 1.200 4 Y HN 0.629 nan 8.280 nan 0.000 0.464 5 M N 5.057 124.228 119.600 -0.716 0.000 2.259 5 M HA 0.260 4.740 4.480 -0.000 0.000 0.304 5 M C -0.961 175.010 176.300 -0.548 0.000 1.019 5 M CA -0.571 54.474 55.300 -0.426 0.000 0.922 5 M CB 1.987 34.447 32.600 -0.233 0.000 1.600 5 M HN 0.621 nan 8.290 nan 0.000 0.433 6 S N 3.409 119.011 115.700 -0.163 0.000 2.474 6 S HA 0.657 5.127 4.470 -0.000 0.000 0.321 6 S C -1.041 173.630 174.600 0.118 0.000 1.080 6 S CA -0.618 57.560 58.200 -0.036 0.000 1.106 6 S CB 0.604 63.826 63.200 0.037 0.000 0.984 6 S HN 0.489 nan 8.310 nan 0.000 0.464 7 V N 5.393 125.354 119.914 0.079 0.000 2.357 7 V HA 0.449 4.569 4.120 -0.000 0.000 0.284 7 V C 0.058 176.216 176.094 0.107 0.000 1.018 7 V CA -0.844 61.529 62.300 0.121 0.000 0.841 7 V CB 1.435 33.296 31.823 0.063 0.000 0.991 7 V HN 0.797 nan 8.190 nan 0.000 0.437 8 D N 2.665 123.126 120.400 0.102 0.000 2.487 8 D HA 0.526 5.166 4.640 -0.000 0.000 0.262 8 D C 0.591 176.891 176.300 0.000 0.000 1.130 8 D CA -0.545 53.461 54.000 0.011 0.000 1.038 8 D CB 1.977 42.647 40.800 -0.218 0.000 1.142 8 D HN 0.377 nan 8.370 nan 0.000 0.575 9 M N -0.136 119.384 119.600 -0.132 0.000 2.838 9 M HA 0.033 4.513 4.480 -0.000 0.000 0.251 9 M C 1.402 177.636 176.300 -0.110 0.000 1.393 9 M CA 0.160 55.318 55.300 -0.237 0.000 1.196 9 M CB 0.302 32.484 32.600 -0.696 0.000 1.276 9 M HN 0.239 nan 8.290 nan 0.000 0.541 10 E N 0.614 120.794 120.200 -0.034 0.000 2.171 10 E HA -0.149 4.201 4.350 -0.000 0.000 0.197 10 E C 1.671 178.321 176.600 0.083 0.000 0.997 10 E CA 1.578 58.012 56.400 0.056 0.000 0.810 10 E CB -0.462 29.306 29.700 0.112 0.000 0.738 10 E HN 0.582 nan 8.360 nan 0.000 0.467 11 G N -0.051 108.822 108.800 0.122 0.000 2.985 11 G HA2 0.025 3.985 3.960 -0.000 0.000 0.209 11 G HA3 0.025 3.985 3.960 -0.000 0.000 0.209 11 G C 0.446 175.381 174.900 0.059 0.000 1.165 11 G CA -0.369 44.795 45.100 0.108 0.000 0.776 11 G HN 0.033 nan 8.290 nan 0.000 0.541 12 I N 2.341 122.930 120.570 0.031 0.000 2.813 12 I HA 0.023 4.193 4.170 -0.000 0.000 0.287 12 I C 1.261 177.368 176.117 -0.017 0.000 1.196 12 I CA -0.339 60.969 61.300 0.014 0.000 1.421 12 I CB 0.588 38.588 38.000 0.001 0.000 1.365 12 I HN 0.156 nan 8.210 nan 0.000 0.591 13 S N 3.382 119.074 115.700 -0.013 0.000 2.572 13 S HA 0.384 4.854 4.470 -0.000 0.000 0.279 13 S C 1.171 175.725 174.600 -0.077 0.000 1.341 13 S CA -0.037 58.140 58.200 -0.038 0.000 1.043 13 S CB 1.168 64.352 63.200 -0.028 0.000 0.887 13 S HN 1.243 nan 8.310 nan 0.000 0.516 14 G N 1.586 110.321 108.800 -0.108 0.000 2.267 14 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.257 14 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.257 14 G C 0.035 174.726 174.900 -0.349 0.000 0.998 14 G CA 0.235 45.232 45.100 -0.172 0.000 0.620 14 G HN 0.857 nan 8.290 nan 0.000 0.529 15 L N 2.018 123.035 121.223 -0.343 0.000 2.325 15 L HA 0.309 4.649 4.340 -0.000 0.000 0.284 15 L C -0.578 176.085 176.870 -0.344 0.000 1.089 15 L CA -1.387 53.136 54.840 -0.528 0.000 0.836 15 L CB 1.022 42.920 42.059 -0.269 0.000 1.184 15 L HN 0.079 nan 8.230 nan 0.000 0.444 16 P HA 0.014 nan 4.420 nan 0.000 0.224 16 P C -0.384 176.897 177.300 -0.032 0.000 1.159 16 P CA 0.607 63.615 63.100 -0.152 0.000 0.824 16 P CB 0.490 32.116 31.700 -0.123 0.000 0.833 17 D N -1.315 119.116 120.400 0.051 0.000 2.744 17 D HA 0.091 4.731 4.640 -0.000 0.000 0.304 17 D C 0.356 176.774 176.300 0.197 0.000 1.179 17 D CA -0.573 53.501 54.000 0.122 0.000 1.024 17 D CB -0.300 40.578 40.800 0.131 0.000 1.453 17 D HN -0.260 nan 8.370 nan 0.000 0.529 18 D N -1.221 119.265 120.400 0.144 0.000 2.371 18 D HA -0.143 4.497 4.640 -0.000 0.000 0.221 18 D C 1.509 177.911 176.300 0.169 0.000 0.986 18 D CA 1.320 55.410 54.000 0.150 0.000 0.899 18 D CB -0.904 39.956 40.800 0.101 0.000 0.902 18 D HN 0.488 nan 8.370 nan 0.000 0.530 19 T N -3.073 111.585 114.554 0.175 0.000 3.051 19 T HA -0.067 4.283 4.350 -0.000 0.000 0.269 19 T C 1.367 176.067 174.700 0.000 0.000 1.127 19 T CA 0.369 62.500 62.100 0.052 0.000 1.107 19 T CB -0.673 68.168 68.868 -0.045 0.000 0.898 19 T HN 0.079 nan 8.240 nan 0.000 0.517 20 F N 0.987 120.989 119.950 0.087 0.000 2.731 20 F HA 0.333 4.860 4.527 0.000 0.000 0.298 20 F C 2.146 178.042 175.800 0.161 0.000 1.106 20 F CA -0.153 57.904 58.000 0.094 0.000 1.329 20 F CB 0.572 39.596 39.000 0.039 0.000 1.100 20 F HN 0.211 nan 8.300 nan 0.000 0.592 21 V N -4.328 115.795 119.914 0.349 0.000 3.604 21 V HA 0.236 4.356 4.120 -0.000 0.000 0.277 21 V C 0.152 176.496 176.094 0.417 0.000 1.399 21 V CA -0.043 62.467 62.300 0.350 0.000 1.034 21 V CB 0.161 32.070 31.823 0.143 0.000 0.824 21 V HN -0.003 nan 8.190 nan 0.000 0.439 22 D N 1.982 122.517 120.400 0.226 0.000 2.347 22 D HA 0.212 4.852 4.640 -0.000 0.000 0.235 22 D C 1.563 177.710 176.300 -0.256 0.000 1.149 22 D CA 0.889 54.900 54.000 0.018 0.000 0.850 22 D CB 1.952 42.766 40.800 0.024 0.000 1.061 22 D HN 0.469 nan 8.370 nan 0.000 0.487 23 S N 2.056 117.332 115.700 -0.707 0.000 2.441 23 S HA -0.158 4.312 4.470 -0.000 0.000 0.242 23 S C 1.724 176.018 174.600 -0.510 0.000 1.018 23 S CA 0.960 58.379 58.200 -1.303 0.000 0.988 23 S CB -0.176 62.462 63.200 -0.937 0.000 0.778 23 S HN 0.493 nan 8.310 nan 0.000 0.498 24 G N 0.587 109.227 108.800 -0.266 0.000 3.141 24 G HA2 0.280 4.240 3.960 -0.000 0.000 0.218 24 G HA3 0.280 4.240 3.960 -0.000 0.000 0.218 24 G C 0.167 175.024 174.900 -0.072 0.000 1.170 24 G CA -0.547 44.473 45.100 -0.133 0.000 0.769 24 G HN 0.448 nan 8.290 nan 0.000 0.546 25 K N -0.505 119.864 120.400 -0.051 0.000 2.221 25 K HA 0.357 4.677 4.320 -0.000 0.000 0.243 25 K C 1.084 177.680 176.600 -0.007 0.000 0.968 25 K CA -0.986 55.290 56.287 -0.019 0.000 0.846 25 K CB 2.027 34.522 32.500 -0.009 0.000 1.141 25 K HN -0.021 nan 8.250 nan 0.000 0.434 26 R N 1.120 121.592 120.500 -0.047 0.000 2.153 26 R HA -0.222 4.118 4.340 -0.000 0.000 0.252 26 R C 0.482 176.700 176.300 -0.137 0.000 1.158 26 R CA 1.983 58.037 56.100 -0.076 0.000 0.975 26 R CB -0.029 30.218 30.300 -0.088 0.000 0.871 26 R HN 0.500 nan 8.270 nan 0.000 0.450 27 N N -0.331 118.212 118.700 -0.261 0.000 2.235 27 N HA -0.061 4.679 4.740 -0.000 0.000 0.209 27 N C 0.564 175.920 175.510 -0.257 0.000 1.122 27 N CA 0.075 52.835 53.050 -0.483 0.000 0.845 27 N CB 0.157 37.818 38.487 -1.376 0.000 1.004 27 N HN 0.297 nan 8.380 nan 0.000 0.499 28 Y N 2.314 122.521 120.300 -0.154 0.000 2.128 28 Y HA -0.153 4.397 4.550 -0.000 0.000 0.284 28 Y C 1.984 177.886 175.900 0.003 0.000 1.154 28 Y CA 1.757 59.839 58.100 -0.030 0.000 1.149 28 Y CB 0.036 38.494 38.460 -0.003 0.000 0.976 28 Y HN 0.068 nan 8.280 nan 0.000 0.505 29 E N -0.241 119.890 120.200 -0.114 0.000 2.118 29 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 29 E C 2.266 178.775 176.600 -0.152 0.000 0.992 29 E CA 1.397 57.693 56.400 -0.174 0.000 0.804 29 E CB -0.153 29.524 29.700 -0.038 0.000 0.741 29 E HN 0.524 nan 8.360 nan 0.000 0.458 30 R N -0.043 120.405 120.500 -0.087 0.000 2.090 30 R HA -0.057 4.283 4.340 -0.000 0.000 0.228 30 R C 2.516 178.834 176.300 0.030 0.000 1.110 30 R CA 1.010 57.105 56.100 -0.008 0.000 0.973 30 R CB -0.409 29.918 30.300 0.044 0.000 0.869 30 R HN 0.172 nan 8.270 nan 0.000 0.440 31 G N 2.160 110.984 108.800 0.039 0.000 2.446 31 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.217 31 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.217 31 G C 1.400 176.257 174.900 -0.073 0.000 1.168 31 G CA 1.010 46.160 45.100 0.084 0.000 0.771 31 G HN 0.389 nan 8.290 nan 0.000 0.551 32 R N 0.028 120.367 120.500 -0.267 0.000 2.189 32 R HA 0.258 4.598 4.340 -0.000 0.000 0.218 32 R C 2.323 178.558 176.300 -0.107 0.000 1.074 32 R CA 0.713 56.677 56.100 -0.226 0.000 0.991 32 R CB -0.532 29.535 30.300 -0.388 0.000 0.883 32 R HN 0.397 nan 8.270 nan 0.000 0.457 33 L N 1.040 122.211 121.223 -0.087 0.000 2.023 33 L HA -0.063 4.277 4.340 -0.000 0.000 0.205 33 L C 2.391 179.257 176.870 -0.007 0.000 1.073 33 L CA 1.323 56.140 54.840 -0.039 0.000 0.745 33 L CB -0.146 41.898 42.059 -0.025 0.000 0.900 33 L HN 0.185 nan 8.230 nan 0.000 0.435 34 I N -0.460 120.118 120.570 0.012 0.000 2.208 34 I HA -0.393 3.777 4.170 -0.000 0.000 0.245 34 I C 2.638 178.778 176.117 0.038 0.000 1.097 34 I CA 1.598 62.920 61.300 0.038 0.000 1.363 34 I CB -0.237 37.791 38.000 0.047 0.000 1.051 34 I HN 0.424 nan 8.210 nan 0.000 0.413 35 M N 0.390 120.000 119.600 0.016 0.000 2.086 35 M HA -0.221 4.259 4.480 -0.000 0.000 0.261 35 M C 2.323 178.640 176.300 0.030 0.000 1.067 35 M CA 2.091 57.404 55.300 0.021 0.000 1.116 35 M CB -0.257 32.343 32.600 0.001 0.000 1.348 35 M HN 0.158 nan 8.290 nan 0.000 0.407 36 T N 0.753 115.314 114.554 0.012 0.000 2.746 36 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 36 T C 1.513 176.217 174.700 0.008 0.000 1.039 36 T CA 1.879 63.986 62.100 0.012 0.000 1.142 36 T CB -0.343 68.524 68.868 -0.002 0.000 0.866 36 T HN 0.551 nan 8.240 nan 0.000 0.444 37 E N 0.620 120.820 120.200 0.001 0.000 2.106 37 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 37 E C 2.272 178.887 176.600 0.025 0.000 0.984 37 E CA 0.936 57.310 56.400 -0.043 0.000 0.806 37 E CB -0.083 29.601 29.700 -0.026 0.000 0.750 37 E HN 0.591 nan 8.360 nan 0.000 0.458 38 E N 0.959 121.247 120.200 0.146 0.000 2.077 38 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 38 E C 1.985 178.705 176.600 0.199 0.000 0.989 38 E CA 1.190 57.744 56.400 0.256 0.000 0.800 38 E CB -0.060 29.729 29.700 0.147 0.000 0.746 38 E HN 0.221 nan 8.360 nan 0.000 0.452 39 A N 0.932 123.813 122.820 0.102 0.000 1.930 39 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 39 A C 1.938 179.561 177.584 0.065 0.000 1.175 39 A CA 1.500 53.580 52.037 0.072 0.000 0.627 39 A CB -0.594 18.432 19.000 0.043 0.000 0.815 39 A HN 0.275 nan 8.150 nan 0.000 0.443 40 N N -0.886 117.834 118.700 0.033 0.000 2.166 40 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 40 N C 1.493 177.020 175.510 0.029 0.000 1.019 40 N CA 1.562 54.624 53.050 0.020 0.000 0.856 40 N CB -0.616 37.826 38.487 -0.075 0.000 0.993 40 N HN 0.709 nan 8.380 nan 0.000 0.426 41 Y N 0.768 121.105 120.300 0.062 0.000 2.128 41 Y HA -0.242 4.308 4.550 -0.000 0.000 0.284 41 Y C 2.749 178.669 175.900 0.032 0.000 1.154 41 Y CA 0.984 59.114 58.100 0.050 0.000 1.149 41 Y CB -0.421 38.058 38.460 0.032 0.000 0.976 41 Y HN 0.101 nan 8.280 nan 0.000 0.505 42 C N -0.276 119.128 119.300 0.173 0.000 2.446 42 C HA -0.132 4.328 4.460 -0.000 0.000 0.277 42 C C 2.626 177.603 174.990 -0.021 0.000 1.275 42 C CA 0.558 59.614 59.018 0.063 0.000 1.727 42 C CB -1.221 26.538 27.740 0.032 0.000 2.010 42 C HN 0.495 nan 8.230 nan 0.000 0.486 43 I N 1.776 122.321 120.570 -0.042 0.000 2.179 43 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 43 I C 2.835 178.856 176.117 -0.160 0.000 1.088 43 I CA 1.686 62.872 61.300 -0.190 0.000 1.357 43 I CB -0.693 37.231 38.000 -0.126 0.000 1.051 43 I HN 0.265 nan 8.210 nan 0.000 0.409 44 A N 0.439 123.299 122.820 0.066 0.000 1.883 44 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 44 A C 2.228 179.893 177.584 0.136 0.000 1.186 44 A CA 2.254 54.410 52.037 0.198 0.000 0.624 44 A CB -0.585 18.557 19.000 0.236 0.000 0.822 44 A HN 0.412 nan 8.150 nan 0.000 0.444 45 E N 0.031 120.282 120.200 0.085 0.000 2.208 45 E HA 0.061 4.411 4.350 -0.000 0.000 0.193 45 E C 1.932 178.535 176.600 0.005 0.000 0.988 45 E CA 1.196 57.634 56.400 0.063 0.000 0.828 45 E CB -0.446 29.293 29.700 0.065 0.000 0.763 45 E HN 0.468 nan 8.360 nan 0.000 0.478 46 A N -0.201 122.564 122.820 -0.091 0.000 1.858 46 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 46 A C 2.151 179.641 177.584 -0.156 0.000 1.190 46 A CA 1.383 53.306 52.037 -0.190 0.000 0.617 46 A CB -1.010 17.767 19.000 -0.371 0.000 0.827 46 A HN 0.371 nan 8.150 nan 0.000 0.443 47 F N -0.048 119.869 119.950 -0.054 0.000 2.134 47 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 47 F C 2.318 178.110 175.800 -0.014 0.000 1.097 47 F CA 1.348 59.319 58.000 -0.047 0.000 1.264 47 F CB -0.320 38.632 39.000 -0.081 0.000 1.001 47 F HN 0.317 nan 8.300 nan 0.000 0.479 48 N N -0.128 118.687 118.700 0.192 0.000 2.364 48 N HA -0.151 4.589 4.740 -0.000 0.000 0.183 48 N C 1.138 176.694 175.510 0.076 0.000 1.022 48 N CA 1.190 54.312 53.050 0.120 0.000 0.883 48 N CB -0.146 38.404 38.487 0.105 0.000 0.965 48 N HN -0.054 nan 8.380 nan 0.000 0.438 49 S N -1.603 114.130 115.700 0.054 0.000 2.597 49 S HA 0.385 4.855 4.470 -0.000 0.000 0.224 49 S C 1.058 175.670 174.600 0.020 0.000 0.955 49 S CA 0.213 58.428 58.200 0.024 0.000 0.933 49 S CB 0.315 63.515 63.200 0.000 0.000 0.788 49 S HN 0.650 nan 8.310 nan 0.000 0.488 50 G N 0.404 109.233 108.800 0.048 0.000 2.284 50 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 50 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 50 G C 0.337 175.272 174.900 0.058 0.000 1.009 50 G CA -0.321 44.805 45.100 0.044 0.000 0.625 50 G HN 0.505 nan 8.290 nan 0.000 0.501 51 C N 2.704 122.028 119.300 0.039 0.000 2.538 51 C HA 0.435 4.895 4.460 -0.000 0.000 0.408 51 C C 2.332 177.420 174.990 0.164 0.000 1.421 51 C CA 1.275 60.308 59.018 0.024 0.000 1.642 51 C CB 0.300 27.970 27.740 -0.116 0.000 2.553 51 C HN 0.790 nan 8.230 nan 0.000 0.604 52 T N -0.779 113.852 114.554 0.128 0.000 3.037 52 T HA 0.158 4.508 4.350 -0.000 0.000 0.251 52 T C 0.245 175.096 174.700 0.251 0.000 1.079 52 T CA 0.468 62.675 62.100 0.178 0.000 1.067 52 T CB 0.336 69.246 68.868 0.070 0.000 0.948 52 T HN 0.806 nan 8.240 nan 0.000 0.496 53 E N 0.212 120.513 120.200 0.167 0.000 2.308 53 E HA 0.572 4.922 4.350 -0.000 0.000 0.275 53 E C -1.998 174.624 176.600 0.036 0.000 0.890 53 E CA -0.773 55.719 56.400 0.154 0.000 0.754 53 E CB 3.061 32.790 29.700 0.048 0.000 1.207 53 E HN 0.020 nan 8.360 nan 0.000 0.426 54 V N 4.328 124.259 119.914 0.029 0.000 2.462 54 V HA 0.285 4.405 4.120 -0.000 0.000 0.288 54 V C -0.426 175.693 176.094 0.041 0.000 1.020 54 V CA -0.643 61.607 62.300 -0.084 0.000 0.857 54 V CB 1.496 33.055 31.823 -0.440 0.000 1.013 54 V HN 0.609 nan 8.190 nan 0.000 0.431 55 L N 5.728 127.022 121.223 0.119 0.000 2.265 55 L HA 0.594 4.934 4.340 -0.000 0.000 0.288 55 L C -0.738 176.040 176.870 -0.153 0.000 1.058 55 L CA -0.348 54.540 54.840 0.080 0.000 0.809 55 L CB 1.592 43.811 42.059 0.266 0.000 1.179 55 L HN 0.439 nan 8.230 nan 0.000 0.429 56 V N 5.204 125.050 119.914 -0.114 0.000 2.357 56 V HA 0.277 4.397 4.120 -0.000 0.000 0.284 56 V C 0.070 176.081 176.094 -0.140 0.000 1.018 56 V CA -0.688 61.512 62.300 -0.166 0.000 0.841 56 V CB 1.467 33.249 31.823 -0.068 0.000 0.991 56 V HN 0.728 nan 8.190 nan 0.000 0.437 57 N N 3.307 121.870 118.700 -0.227 0.000 2.444 57 N HA 0.141 4.881 4.740 -0.000 0.000 0.262 57 N C -0.902 174.589 175.510 -0.032 0.000 0.974 57 N CA -0.596 52.394 53.050 -0.099 0.000 0.933 57 N CB 1.054 39.493 38.487 -0.080 0.000 1.137 57 N HN 0.705 nan 8.380 nan 0.000 0.498 58 D N 2.262 122.672 120.400 0.017 0.000 2.382 58 D HA 0.035 4.675 4.640 -0.000 0.000 0.259 58 D C -0.249 176.090 176.300 0.066 0.000 1.224 58 D CA 0.419 54.450 54.000 0.052 0.000 0.894 58 D CB 0.769 41.608 40.800 0.066 0.000 1.127 58 D HN 0.385 nan 8.370 nan 0.000 0.487 59 S N 2.783 118.530 115.700 0.079 0.000 2.651 59 S HA 0.025 4.495 4.470 -0.000 0.000 0.246 59 S C -0.078 174.583 174.600 0.103 0.000 1.039 59 S CA -0.518 57.724 58.200 0.070 0.000 1.013 59 S CB 0.065 63.286 63.200 0.034 0.000 0.861 59 S HN 0.544 nan 8.310 nan 0.000 0.485 60 H N 0.800 119.884 119.070 0.025 0.000 2.505 60 H HA 0.664 5.220 4.556 -0.000 0.000 0.338 60 H C 0.687 176.033 175.328 0.030 0.000 1.057 60 H CA 0.320 56.389 56.048 0.035 0.000 1.202 60 H CB 1.031 30.832 29.762 0.066 0.000 1.466 60 H HN 0.038 nan 8.280 nan 0.000 0.499 61 S N 3.306 118.675 115.700 -0.551 0.000 4.137 61 S HA -0.314 4.156 4.470 -0.000 0.000 0.550 61 S C 1.334 175.797 174.600 -0.228 0.000 1.887 61 S CA 1.895 59.807 58.200 -0.481 0.000 4.230 61 S CB -0.859 61.898 63.200 -0.738 0.000 0.378 61 S HN 0.806 nan 8.310 nan 0.000 0.490 62 K N 1.457 121.748 120.400 -0.182 0.000 2.525 62 K HA 0.243 4.563 4.320 -0.000 0.000 0.192 62 K C 1.084 177.667 176.600 -0.029 0.000 1.029 62 K CA 0.895 57.129 56.287 -0.088 0.000 1.029 62 K CB -0.657 31.798 32.500 -0.075 0.000 0.814 62 K HN 0.767 nan 8.250 nan 0.000 0.503 63 M N 1.168 120.762 119.600 -0.010 0.000 2.393 63 M HA -0.250 4.230 4.480 -0.000 0.000 0.201 63 M C -0.372 175.966 176.300 0.064 0.000 0.403 63 M CA 0.894 56.222 55.300 0.047 0.000 0.471 63 M CB -1.849 30.772 32.600 0.035 0.000 1.669 63 M HN 0.196 nan 8.290 nan 0.000 0.864 64 N N -1.542 117.208 118.700 0.083 0.000 2.497 64 N HA 0.217 4.957 4.740 -0.000 0.000 0.284 64 N C 0.131 175.727 175.510 0.142 0.000 1.459 64 N CA -0.566 52.538 53.050 0.089 0.000 0.899 64 N CB -0.001 38.526 38.487 0.066 0.000 1.316 64 N HN 0.337 nan 8.380 nan 0.000 0.500 65 N N 0.535 119.337 118.700 0.171 0.000 2.258 65 N HA 0.084 4.824 4.740 -0.000 0.000 0.183 65 N C 0.374 175.934 175.510 0.082 0.000 1.029 65 N CA 0.169 53.335 53.050 0.193 0.000 0.857 65 N CB 0.368 39.012 38.487 0.260 0.000 1.008 65 N HN 0.232 nan 8.380 nan 0.000 0.433 66 L N 2.257 123.524 121.223 0.073 0.000 2.578 66 L HA 0.015 4.355 4.340 -0.000 0.000 0.279 66 L C 0.483 177.374 176.870 0.036 0.000 1.227 66 L CA 0.330 55.195 54.840 0.043 0.000 0.900 66 L CB 0.121 42.206 42.059 0.044 0.000 1.144 66 L HN 0.064 nan 8.230 nan 0.000 0.496 67 M N 4.121 123.732 119.600 0.018 0.000 2.135 67 M HA 0.045 4.525 4.480 -0.000 0.000 0.345 67 M C 1.093 177.406 176.300 0.021 0.000 1.340 67 M CA -0.139 55.171 55.300 0.016 0.000 1.162 67 M CB 1.407 34.006 32.600 -0.000 0.000 1.570 67 M HN 0.524 nan 8.290 nan 0.000 0.454 68 V N 4.010 123.941 119.914 0.027 0.000 2.469 68 V HA -0.230 3.890 4.120 -0.000 0.000 0.251 68 V C 2.275 178.382 176.094 0.022 0.000 1.064 68 V CA 2.487 64.804 62.300 0.029 0.000 1.066 68 V CB -0.376 31.466 31.823 0.031 0.000 0.667 68 V HN 0.923 nan 8.190 nan 0.000 0.461 69 E N -0.584 119.624 120.200 0.014 0.000 2.481 69 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 69 E C 1.566 178.164 176.600 -0.003 0.000 1.047 69 E CA 0.748 57.152 56.400 0.006 0.000 0.867 69 E CB -0.035 29.667 29.700 0.004 0.000 0.858 69 E HN 0.595 nan 8.360 nan 0.000 0.513 70 K N 0.066 120.465 120.400 -0.001 0.000 2.440 70 K HA 0.217 4.537 4.320 -0.000 0.000 0.207 70 K C 0.243 176.839 176.600 -0.006 0.000 1.112 70 K CA -0.437 55.842 56.287 -0.013 0.000 1.036 70 K CB 0.734 33.223 32.500 -0.017 0.000 0.935 70 K HN -0.031 nan 8.250 nan 0.000 0.564 71 L N 1.701 122.935 121.223 0.018 0.000 2.464 71 L HA 0.090 4.430 4.340 -0.000 0.000 0.264 71 L C 0.261 177.179 176.870 0.081 0.000 1.199 71 L CA -0.107 54.763 54.840 0.051 0.000 0.818 71 L CB 0.372 42.469 42.059 0.063 0.000 1.102 71 L HN 0.178 nan 8.230 nan 0.000 0.473 72 H N 5.445 124.532 119.070 0.028 0.000 3.157 72 H HA 0.005 4.561 4.556 0.000 0.000 0.299 72 H C -1.740 173.624 175.328 0.061 0.000 0.961 72 H CA -0.897 55.183 56.048 0.054 0.000 1.428 72 H CB 0.817 30.652 29.762 0.122 0.000 1.459 72 H HN 0.477 nan 8.280 nan 0.000 0.566 73 P HA -0.156 nan 4.420 nan 0.000 0.218 73 P C 0.717 178.120 177.300 0.172 0.000 1.148 73 P CA 1.049 64.202 63.100 0.088 0.000 0.822 73 P CB 0.505 32.187 31.700 -0.030 0.000 0.784 74 E N -0.462 119.951 120.200 0.355 0.000 2.489 74 E HA 0.216 4.566 4.350 -0.000 0.000 0.193 74 E C 0.881 177.632 176.600 0.252 0.000 1.057 74 E CA -0.120 56.358 56.400 0.129 0.000 0.866 74 E CB -0.008 29.538 29.700 -0.257 0.000 0.916 74 E HN 0.243 nan 8.360 nan 0.000 0.500 75 A N 0.876 123.888 122.820 0.320 0.000 2.306 75 A HA 0.368 4.688 4.320 -0.000 0.000 0.330 75 A C -0.392 177.288 177.584 0.160 0.000 1.146 75 A CA -0.645 51.547 52.037 0.260 0.000 0.827 75 A CB 0.847 19.956 19.000 0.181 0.000 1.178 75 A HN -0.138 nan 8.150 nan 0.000 0.490 76 D N 1.352 121.829 120.400 0.128 0.000 2.280 76 D HA 0.396 5.036 4.640 -0.000 0.000 0.236 76 D C -0.999 175.342 176.300 0.070 0.000 1.082 76 D CA -0.014 54.045 54.000 0.098 0.000 0.834 76 D CB 1.903 42.767 40.800 0.107 0.000 1.100 76 D HN 0.326 nan 8.370 nan 0.000 0.486 77 L N 3.087 124.347 121.223 0.061 0.000 2.295 77 L HA 0.452 4.792 4.340 -0.000 0.000 0.285 77 L C -0.833 176.065 176.870 0.046 0.000 1.035 77 L CA -0.392 54.474 54.840 0.044 0.000 0.806 77 L CB 1.081 43.167 42.059 0.045 0.000 1.214 77 L HN 0.301 nan 8.230 nan 0.000 0.426 78 I N 4.415 125.007 120.570 0.038 0.000 2.328 78 I HA 0.315 4.485 4.170 -0.000 0.000 0.287 78 I C -0.156 175.988 176.117 0.045 0.000 1.012 78 I CA -0.118 61.212 61.300 0.049 0.000 1.195 78 I CB 1.358 39.394 38.000 0.060 0.000 1.350 78 I HN 0.632 nan 8.210 nan 0.000 0.464 79 S N 4.402 120.130 115.700 0.046 0.000 2.513 79 S HA 0.933 5.403 4.470 -0.000 0.000 0.299 79 S C -0.258 174.366 174.600 0.041 0.000 1.087 79 S CA -0.010 58.217 58.200 0.045 0.000 1.012 79 S CB 1.632 64.859 63.200 0.044 0.000 1.044 79 S HN 1.016 nan 8.310 nan 0.000 0.485 80 G N 3.356 112.179 108.800 0.038 0.000 2.459 80 G HA2 0.156 4.116 3.960 -0.000 0.000 0.685 80 G HA3 0.156 4.116 3.960 -0.000 0.000 0.685 80 G C -1.352 173.562 174.900 0.022 0.000 1.303 80 G CA -0.177 44.939 45.100 0.027 0.000 0.907 80 G HN 0.856 nan 8.290 nan 0.000 0.632 81 D N -1.556 118.849 120.400 0.007 0.000 2.627 81 D HA 0.614 5.254 4.640 -0.000 0.000 0.259 81 D C 1.141 177.438 176.300 -0.004 0.000 1.164 81 D CA -0.021 53.978 54.000 -0.002 0.000 1.087 81 D CB 0.743 41.529 40.800 -0.024 0.000 1.217 81 D HN 1.645 nan 8.370 nan 0.000 0.630 82 V N -1.755 118.148 119.914 -0.017 0.000 5.306 82 V HA -0.244 3.876 4.120 -0.000 0.000 0.296 82 V C 0.026 176.111 176.094 -0.015 0.000 0.463 82 V CA 1.045 63.329 62.300 -0.026 0.000 0.715 82 V CB -2.297 29.510 31.823 -0.027 0.000 0.548 82 V HN 0.571 nan 8.190 nan 0.000 1.307 83 K N 0.503 120.905 120.400 0.003 0.000 2.172 83 K HA 0.388 4.708 4.320 -0.000 0.000 0.276 83 K C -1.091 175.501 176.600 -0.014 0.000 1.013 83 K CA -1.666 54.635 56.287 0.024 0.000 0.913 83 K CB 1.187 33.729 32.500 0.070 0.000 1.055 83 K HN 0.024 nan 8.250 nan 0.000 0.461 84 P HA -0.196 nan 4.420 nan 0.000 0.218 84 P C -0.073 176.906 177.300 -0.535 0.000 1.154 84 P CA 1.517 64.454 63.100 -0.271 0.000 0.872 84 P CB 0.158 31.759 31.700 -0.165 0.000 0.790 85 F N -2.299 117.706 119.950 0.092 0.000 2.805 85 F HA 0.336 4.863 4.527 -0.000 0.000 0.317 85 F C 1.613 177.529 175.800 0.193 0.000 1.146 85 F CA -0.145 57.933 58.000 0.131 0.000 1.265 85 F CB -0.344 38.633 39.000 -0.037 0.000 0.992 85 F HN -0.193 nan 8.300 nan 0.000 0.511 86 S N 0.918 116.769 115.700 0.252 0.000 4.149 86 S HA -0.428 4.042 4.470 -0.000 0.000 0.538 86 S C 1.885 176.605 174.600 0.200 0.000 1.671 86 S CA 2.358 60.682 58.200 0.208 0.000 4.030 86 S CB -0.884 62.450 63.200 0.222 0.000 1.255 86 S HN 0.473 nan 8.310 nan 0.000 0.471 87 M N 1.097 120.832 119.600 0.224 0.000 2.358 87 M HA -0.059 4.421 4.480 -0.000 0.000 0.264 87 M C 1.511 177.896 176.300 0.140 0.000 1.064 87 M CA 1.824 57.213 55.300 0.148 0.000 1.093 87 M CB -0.322 32.349 32.600 0.119 0.000 1.401 87 M HN 0.567 nan 8.290 nan 0.000 0.440 88 V N -2.832 117.136 119.914 0.090 0.000 3.085 88 V HA 0.259 4.379 4.120 -0.000 0.000 0.345 88 V C 0.043 176.128 176.094 -0.015 0.000 1.397 88 V CA -0.611 61.690 62.300 0.002 0.000 1.165 88 V CB -0.811 30.873 31.823 -0.232 0.000 1.153 88 V HN 0.121 nan 8.190 nan 0.000 0.495 89 E N 2.075 122.367 120.200 0.152 0.000 2.415 89 E HA 0.420 4.770 4.350 -0.000 0.000 0.263 89 E C 1.379 178.052 176.600 0.122 0.000 0.995 89 E CA 1.506 58.003 56.400 0.161 0.000 0.915 89 E CB 0.346 30.153 29.700 0.179 0.000 0.951 89 E HN 0.855 nan 8.360 nan 0.000 0.449 90 G N 3.602 112.413 108.800 0.018 0.000 2.195 90 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.246 90 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.246 90 G C 0.071 174.819 174.900 -0.253 0.000 0.984 90 G CA 0.122 45.232 45.100 0.016 0.000 0.633 90 G HN 0.559 nan 8.290 nan 0.000 0.525 91 L N 2.155 122.964 121.223 -0.690 0.000 2.278 91 L HA 0.574 4.914 4.340 -0.000 0.000 0.287 91 L C 0.201 176.472 176.870 -0.997 0.000 1.072 91 L CA -0.230 53.911 54.840 -1.165 0.000 0.819 91 L CB 0.506 41.683 42.059 -1.470 0.000 1.176 91 L HN 0.465 nan 8.230 nan 0.000 0.435 92 D N 1.419 121.431 120.400 -0.646 0.000 2.758 92 D HA 0.199 4.839 4.640 -0.000 0.000 0.279 92 D C 0.067 176.228 176.300 -0.232 0.000 1.111 92 D CA -0.540 52.978 54.000 -0.803 0.000 1.109 92 D CB 0.533 41.158 40.800 -0.291 0.000 1.428 92 D HN 0.444 nan 8.370 nan 0.000 0.586 93 D N -1.802 118.611 120.400 0.022 0.000 2.363 93 D HA -0.082 4.558 4.640 -0.000 0.000 0.226 93 D C 1.213 177.556 176.300 0.072 0.000 1.020 93 D CA 0.814 54.899 54.000 0.141 0.000 0.892 93 D CB -0.790 40.115 40.800 0.175 0.000 0.900 93 D HN 0.417 nan 8.370 nan 0.000 0.531 94 T N -3.388 111.189 114.554 0.039 0.000 3.107 94 T HA 0.190 4.540 4.350 -0.000 0.000 0.249 94 T C 0.117 174.686 174.700 -0.217 0.000 1.096 94 T CA -0.624 61.417 62.100 -0.098 0.000 1.012 94 T CB -0.689 68.067 68.868 -0.187 0.000 0.977 94 T HN -0.068 nan 8.240 nan 0.000 0.527 95 F N 1.396 121.315 119.950 -0.052 0.000 2.399 95 F HA 0.651 5.178 4.527 -0.000 0.000 0.334 95 F C 1.456 177.240 175.800 -0.026 0.000 1.097 95 F CA -1.684 56.298 58.000 -0.031 0.000 1.076 95 F CB 1.583 40.565 39.000 -0.029 0.000 1.162 95 F HN -0.158 nan 8.300 nan 0.000 0.495 96 R N 1.494 122.069 120.500 0.125 0.000 2.115 96 R HA 0.261 4.601 4.340 -0.000 0.000 0.226 96 R C 0.231 176.569 176.300 0.063 0.000 1.100 96 R CA 0.930 57.064 56.100 0.058 0.000 0.980 96 R CB -0.317 29.994 30.300 0.019 0.000 0.875 96 R HN 0.852 nan 8.270 nan 0.000 0.445 97 G N -2.562 106.304 108.800 0.109 0.000 2.506 97 G HA2 0.599 4.559 3.960 -0.000 0.000 0.292 97 G HA3 0.599 4.559 3.960 -0.000 0.000 0.292 97 G C -1.877 173.063 174.900 0.066 0.000 1.425 97 G CA -0.336 44.791 45.100 0.045 0.000 0.788 97 G HN 0.295 nan 8.290 nan 0.000 0.490 98 A N -0.478 122.332 122.820 -0.016 0.000 2.374 98 A HA 0.886 5.206 4.320 -0.000 0.000 0.317 98 A C -1.116 176.400 177.584 -0.112 0.000 1.094 98 A CA -0.680 51.371 52.037 0.023 0.000 0.765 98 A CB 1.821 20.858 19.000 0.061 0.000 1.268 98 A HN 1.360 nan 8.150 nan 0.000 0.438 99 L N 2.209 123.427 121.223 -0.009 0.000 2.372 99 L HA 0.589 4.929 4.340 -0.000 0.000 0.274 99 L C -1.606 175.346 176.870 0.136 0.000 0.988 99 L CA -0.456 54.348 54.840 -0.060 0.000 0.833 99 L CB 0.879 42.910 42.059 -0.046 0.000 1.236 99 L HN 0.754 nan 8.230 nan 0.000 0.410 100 F N 5.937 125.727 119.950 -0.267 0.000 2.405 100 F HA 0.395 4.922 4.527 -0.000 0.000 0.355 100 F C -0.050 175.564 175.800 -0.310 0.000 1.121 100 F CA -0.853 56.837 58.000 -0.516 0.000 1.112 100 F CB 1.573 39.848 39.000 -1.209 0.000 1.126 100 F HN 0.281 nan 8.300 nan 0.000 0.481 101 L N 2.144 123.448 121.223 0.135 0.000 2.346 101 L HA 0.559 4.899 4.340 -0.000 0.000 0.274 101 L C 0.655 177.703 176.870 0.297 0.000 1.007 101 L CA -0.312 54.629 54.840 0.168 0.000 0.818 101 L CB 1.889 44.013 42.059 0.108 0.000 1.284 101 L HN 0.873 nan 8.230 nan 0.000 0.424 102 G N 1.815 110.742 108.800 0.213 0.000 2.249 102 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.273 102 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.273 102 G C -0.397 174.639 174.900 0.226 0.000 1.036 102 G CA 0.072 45.278 45.100 0.177 0.000 0.824 102 G HN 0.440 nan 8.290 nan 0.000 0.504 103 Y N 0.437 120.739 120.300 0.003 0.000 2.298 103 Y HA 0.587 5.137 4.550 -0.000 0.000 0.329 103 Y C 1.207 177.074 175.900 -0.054 0.000 1.293 103 Y CA -0.071 57.972 58.100 -0.095 0.000 1.388 103 Y CB 0.927 39.340 38.460 -0.079 0.000 1.309 103 Y HN 0.624 nan 8.280 nan 0.000 0.544 104 H N -1.058 118.054 119.070 0.070 0.000 2.908 104 H HA 0.835 5.391 4.556 -0.000 0.000 0.350 104 H C -0.998 174.338 175.328 0.015 0.000 1.217 104 H CA -1.381 54.685 56.048 0.029 0.000 1.168 104 H CB 0.509 30.265 29.762 -0.009 0.000 1.891 104 H HN 0.678 nan 8.280 nan 0.000 0.566 105 A N 1.022 123.965 122.820 0.207 0.000 2.366 105 A HA 0.368 4.688 4.320 -0.000 0.000 0.249 105 A C 0.546 178.214 177.584 0.139 0.000 1.084 105 A CA -0.495 51.618 52.037 0.127 0.000 0.794 105 A CB 0.030 19.087 19.000 0.094 0.000 1.034 105 A HN 0.878 nan 8.150 nan 0.000 0.491 106 R N 1.046 121.580 120.500 0.056 0.000 2.707 106 R HA 0.547 4.887 4.340 -0.000 0.000 0.270 106 R C 0.315 176.596 176.300 -0.032 0.000 1.083 106 R CA 0.007 56.107 56.100 -0.000 0.000 1.182 106 R CB 0.273 30.572 30.300 -0.003 0.000 1.084 106 R HN 0.769 nan 8.270 nan 0.000 0.528 107 A N 1.168 123.917 122.820 -0.119 0.000 2.507 107 A HA 0.178 4.498 4.320 -0.000 0.000 0.235 107 A C 0.657 178.132 177.584 -0.181 0.000 1.070 107 A CA 0.517 52.465 52.037 -0.148 0.000 0.768 107 A CB -0.194 18.657 19.000 -0.248 0.000 1.011 107 A HN 0.966 nan 8.150 nan 0.000 0.502 108 S N -1.364 114.254 115.700 -0.138 0.000 3.228 108 S HA -0.182 4.288 4.470 -0.000 0.000 0.282 108 S C 0.417 175.014 174.600 -0.006 0.000 1.286 108 S CA 1.580 59.714 58.200 -0.110 0.000 1.066 108 S CB -2.620 60.408 63.200 -0.288 0.000 1.277 108 S HN 2.229 nan 8.310 nan 0.000 0.661 109 T N -1.722 112.836 114.554 0.007 0.000 2.901 109 T HA 0.722 5.072 4.350 -0.000 0.000 0.293 109 T C -3.343 171.375 174.700 0.030 0.000 1.084 109 T CA -2.174 59.947 62.100 0.034 0.000 1.008 109 T CB 1.776 70.673 68.868 0.048 0.000 1.170 109 T HN -0.133 nan 8.240 nan 0.000 0.509 110 P HA 0.517 nan 4.420 nan 0.000 0.267 110 P C 0.094 177.416 177.300 0.037 0.000 1.200 110 P CA 0.769 63.886 63.100 0.029 0.000 0.772 110 P CB 0.228 31.944 31.700 0.026 0.000 0.855 111 G N 0.124 108.946 108.800 0.036 0.000 2.397 111 G HA2 0.073 4.033 3.960 -0.000 0.000 0.453 111 G HA3 0.073 4.033 3.960 -0.000 0.000 0.453 111 G C -1.131 173.798 174.900 0.049 0.000 1.579 111 G CA -0.823 44.306 45.100 0.049 0.000 0.906 111 G HN 0.547 nan 8.290 nan 0.000 0.675 112 V N 4.951 124.893 119.914 0.047 0.000 2.599 112 V HA 0.411 4.531 4.120 -0.000 0.000 0.300 112 V C 1.605 177.731 176.094 0.054 0.000 1.034 112 V CA 1.589 63.912 62.300 0.039 0.000 1.115 112 V CB 0.023 31.862 31.823 0.026 0.000 0.934 112 V HN 1.378 nan 8.190 nan 0.000 0.485 113 M N 4.369 123.993 119.600 0.040 0.000 2.393 113 M HA -0.159 4.321 4.480 -0.000 0.000 0.201 113 M C 0.562 176.916 176.300 0.090 0.000 0.403 113 M CA 0.954 56.282 55.300 0.047 0.000 0.471 113 M CB -1.896 30.720 32.600 0.028 0.000 1.669 113 M HN 0.943 nan 8.290 nan 0.000 0.864 114 S N 1.337 117.088 115.700 0.085 0.000 2.549 114 S HA 0.486 4.956 4.470 -0.000 0.000 0.286 114 S C 0.013 174.706 174.600 0.156 0.000 1.314 114 S CA 0.390 58.644 58.200 0.089 0.000 1.062 114 S CB 0.951 64.188 63.200 0.062 0.000 0.865 114 S HN 0.667 nan 8.310 nan 0.000 0.498 115 H N -0.984 118.053 119.070 -0.054 0.000 2.883 115 H HA 0.379 4.935 4.556 -0.000 0.000 0.266 115 H C -2.001 173.318 175.328 -0.016 0.000 1.446 115 H CA -0.948 55.063 56.048 -0.061 0.000 1.179 115 H CB 0.341 30.071 29.762 -0.054 0.000 1.806 115 H HN 0.558 nan 8.280 nan 0.000 0.467 116 S N 1.837 117.447 115.700 -0.150 0.000 2.652 116 S HA 0.392 4.862 4.470 -0.000 0.000 0.252 116 S C 0.885 175.421 174.600 -0.108 0.000 1.219 116 S CA -0.253 57.800 58.200 -0.245 0.000 1.151 116 S CB 0.778 63.615 63.200 -0.605 0.000 1.080 116 S HN 0.634 nan 8.310 nan 0.000 0.481 117 M N 0.647 120.286 119.600 0.065 0.000 2.796 117 M HA -0.269 4.211 4.480 -0.000 0.000 0.134 117 M C 0.203 176.513 176.300 0.017 0.000 0.713 117 M CA 2.067 57.427 55.300 0.099 0.000 0.517 117 M CB -1.962 30.745 32.600 0.179 0.000 1.907 117 M HN 0.762 nan 8.290 nan 0.000 0.252 118 I N -3.471 117.081 120.570 -0.029 0.000 2.892 118 I HA 0.429 4.599 4.170 -0.000 0.000 0.306 118 I C 1.088 177.144 176.117 -0.102 0.000 1.078 118 I CA -1.040 60.163 61.300 -0.160 0.000 1.032 118 I CB 1.229 39.189 38.000 -0.068 0.000 1.229 118 I HN 0.169 nan 8.210 nan 0.000 0.435 119 F N 1.834 121.765 119.950 -0.032 0.000 2.269 119 F HA -0.046 4.481 4.527 -0.000 0.000 0.301 119 F C 2.436 178.223 175.800 -0.021 0.000 1.082 119 F CA 1.149 59.121 58.000 -0.048 0.000 1.360 119 F CB -0.071 38.886 39.000 -0.073 0.000 1.041 119 F HN 0.801 nan 8.300 nan 0.000 0.512 120 G N 0.063 108.973 108.800 0.184 0.000 2.598 120 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.215 120 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.215 120 G C 0.559 175.568 174.900 0.182 0.000 1.131 120 G CA 0.631 45.844 45.100 0.190 0.000 0.785 120 G HN 0.197 nan 8.290 nan 0.000 0.539 121 V N -2.561 117.363 119.914 0.018 0.000 2.567 121 V HA 0.598 4.718 4.120 -0.000 0.000 0.289 121 V C 0.971 176.897 176.094 -0.279 0.000 1.049 121 V CA -0.818 61.344 62.300 -0.230 0.000 0.969 121 V CB 1.759 33.265 31.823 -0.528 0.000 0.995 121 V HN 0.154 nan 8.190 nan 0.000 0.471 122 R N 1.145 121.452 120.500 -0.321 0.000 2.167 122 R HA 0.365 4.705 4.340 -0.000 0.000 0.201 122 R C -0.156 175.691 176.300 -0.753 0.000 1.024 122 R CA 0.340 56.184 56.100 -0.427 0.000 1.053 122 R CB 0.322 30.459 30.300 -0.271 0.000 0.987 122 R HN 0.938 nan 8.270 nan 0.000 0.493 123 H N -2.044 116.848 119.070 -0.295 0.000 3.046 123 H HA 0.297 4.853 4.556 0.000 0.000 0.363 123 H C -1.559 173.546 175.328 -0.372 0.000 1.203 123 H CA -0.608 55.210 56.048 -0.383 0.000 1.169 123 H CB 1.951 31.487 29.762 -0.378 0.000 1.851 123 H HN -0.097 nan 8.280 nan 0.000 0.546 124 F N 1.876 121.668 119.950 -0.263 0.000 2.480 124 F HA 0.461 4.988 4.527 -0.000 0.000 0.329 124 F C -0.858 174.747 175.800 -0.325 0.000 1.091 124 F CA -0.730 57.157 58.000 -0.189 0.000 0.972 124 F CB 1.432 40.381 39.000 -0.085 0.000 1.150 124 F HN 0.406 nan 8.300 nan 0.000 0.467 125 Y N 3.729 124.179 120.300 0.251 0.000 2.406 125 Y HA 0.443 4.993 4.550 0.000 0.000 0.340 125 Y C -0.576 175.385 175.900 0.103 0.000 0.975 125 Y CA -1.043 57.150 58.100 0.155 0.000 1.056 125 Y CB 1.852 40.373 38.460 0.102 0.000 1.210 125 Y HN 0.217 nan 8.280 nan 0.000 0.448 126 I N 3.973 124.696 120.570 0.256 0.000 2.464 126 I HA 0.197 4.367 4.170 -0.000 0.000 0.277 126 I C -0.361 175.801 176.117 0.076 0.000 1.040 126 I CA -0.886 60.471 61.300 0.094 0.000 1.153 126 I CB 0.571 38.551 38.000 -0.033 0.000 1.274 126 I HN 0.783 nan 8.210 nan 0.000 0.469 127 N N 5.027 123.762 118.700 0.057 0.000 2.727 127 N HA -0.199 4.541 4.740 -0.000 0.000 0.251 127 N C 0.218 175.769 175.510 0.068 0.000 1.040 127 N CA 1.021 54.091 53.050 0.033 0.000 0.712 127 N CB -0.710 37.774 38.487 -0.005 0.000 0.912 127 N HN 0.661 nan 8.380 nan 0.000 0.545 128 D N -3.011 117.442 120.400 0.088 0.000 2.946 128 D HA -0.262 4.378 4.640 -0.000 0.000 0.202 128 D C 0.298 176.742 176.300 0.241 0.000 1.068 128 D CA 1.408 55.448 54.000 0.068 0.000 1.011 128 D CB -0.646 40.151 40.800 -0.004 0.000 1.105 128 D HN 0.721 nan 8.370 nan 0.000 0.425 129 R N 1.191 121.860 120.500 0.283 0.000 2.229 129 R HA 0.404 4.744 4.340 -0.000 0.000 0.328 129 R C -2.703 173.770 176.300 0.289 0.000 1.009 129 R CA -1.392 54.872 56.100 0.272 0.000 0.864 129 R CB 1.093 31.536 30.300 0.238 0.000 1.085 129 R HN -0.250 nan 8.270 nan 0.000 0.453 130 P HA -0.043 nan 4.420 nan 0.000 0.266 130 P C -1.176 176.140 177.300 0.026 0.000 1.215 130 P CA -0.021 63.047 63.100 -0.054 0.000 0.763 130 P CB 0.848 32.527 31.700 -0.037 0.000 0.806 131 V N 1.146 121.076 119.914 0.027 0.000 3.147 131 V HA 0.967 5.087 4.120 -0.000 0.000 0.306 131 V C -0.141 176.052 176.094 0.166 0.000 1.209 131 V CA -0.654 61.719 62.300 0.122 0.000 1.023 131 V CB 1.917 33.864 31.823 0.207 0.000 1.059 131 V HN 0.587 nan 8.190 nan 0.000 0.435 132 G N 0.153 109.053 108.800 0.166 0.000 3.217 132 G HA2 0.542 4.502 3.960 -0.000 0.000 0.213 132 G HA3 0.542 4.502 3.960 -0.000 0.000 0.213 132 G C 0.087 175.140 174.900 0.255 0.000 1.294 132 G CA 0.149 45.352 45.100 0.171 0.000 0.987 132 G HN 0.821 nan 8.290 nan 0.000 0.584 133 E N -0.801 119.490 120.200 0.153 0.000 2.097 133 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 133 E C 2.419 179.121 176.600 0.170 0.000 1.000 133 E CA 0.948 57.420 56.400 0.120 0.000 0.804 133 E CB -0.122 29.507 29.700 -0.118 0.000 0.740 133 E HN 0.345 nan 8.360 nan 0.000 0.454 134 L N 0.408 121.749 121.223 0.196 0.000 1.989 134 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 134 L C 2.368 179.397 176.870 0.264 0.000 1.071 134 L CA 1.931 56.974 54.840 0.337 0.000 0.749 134 L CB -0.611 41.615 42.059 0.279 0.000 0.890 134 L HN 0.210 nan 8.230 nan 0.000 0.431 135 G N -0.352 108.546 108.800 0.163 0.000 2.433 135 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 135 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 135 G C 1.543 176.522 174.900 0.132 0.000 1.186 135 G CA 0.974 46.113 45.100 0.065 0.000 0.779 135 G HN 0.371 nan 8.290 nan 0.000 0.543 136 L N 0.587 121.964 121.223 0.258 0.000 2.042 136 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 136 L C 2.723 179.785 176.870 0.321 0.000 1.076 136 L CA 1.095 56.138 54.840 0.337 0.000 0.749 136 L CB -0.435 41.789 42.059 0.275 0.000 0.893 136 L HN 0.174 nan 8.230 nan 0.000 0.432 137 N N 0.179 119.038 118.700 0.265 0.000 2.188 137 N HA -0.115 4.625 4.740 -0.000 0.000 0.184 137 N C 1.856 177.546 175.510 0.301 0.000 1.018 137 N CA 1.389 54.547 53.050 0.179 0.000 0.858 137 N CB -0.302 38.166 38.487 -0.032 0.000 0.989 137 N HN 0.298 nan 8.380 nan 0.000 0.426 138 A N 0.312 123.331 122.820 0.332 0.000 1.902 138 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 138 A C 1.990 179.640 177.584 0.110 0.000 1.181 138 A CA 0.967 53.112 52.037 0.180 0.000 0.623 138 A CB -0.988 18.006 19.000 -0.009 0.000 0.818 138 A HN 0.356 nan 8.150 nan 0.000 0.443 139 Y N -0.518 119.864 120.300 0.136 0.000 2.224 139 Y HA -0.184 4.366 4.550 -0.000 0.000 0.289 139 Y C 2.561 178.514 175.900 0.089 0.000 1.146 139 Y CA 0.999 59.160 58.100 0.103 0.000 1.182 139 Y CB -0.047 38.476 38.460 0.105 0.000 0.983 139 Y HN 0.145 nan 8.280 nan 0.000 0.524 140 V N -0.454 119.592 119.914 0.219 0.000 2.427 140 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 140 V C 2.407 178.601 176.094 0.167 0.000 1.051 140 V CA 1.567 63.916 62.300 0.082 0.000 1.048 140 V CB -1.085 30.648 31.823 -0.150 0.000 0.666 140 V HN 0.471 nan 8.190 nan 0.000 0.456 141 A N 0.609 123.521 122.820 0.152 0.000 1.933 141 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 141 A C 2.412 180.090 177.584 0.155 0.000 1.175 141 A CA 1.833 53.951 52.037 0.136 0.000 0.628 141 A CB -1.110 17.945 19.000 0.091 0.000 0.814 141 A HN 0.520 nan 8.150 nan 0.000 0.444 142 G N -1.880 107.009 108.800 0.149 0.000 2.432 142 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 142 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 142 G C 1.495 176.446 174.900 0.085 0.000 1.135 142 G CA 1.154 46.327 45.100 0.121 0.000 0.767 142 G HN 0.596 nan 8.290 nan 0.000 0.550 143 Y N 0.460 120.735 120.300 -0.041 0.000 2.256 143 Y HA -0.143 4.407 4.550 -0.000 0.000 0.288 143 Y C 1.699 177.411 175.900 -0.314 0.000 1.155 143 Y CA 1.291 59.262 58.100 -0.214 0.000 1.203 143 Y CB -0.042 38.199 38.460 -0.366 0.000 0.980 143 Y HN 0.300 nan 8.280 nan 0.000 0.530 144 Y N 0.487 120.788 120.300 0.003 0.000 2.493 144 Y HA 0.127 4.677 4.550 0.000 0.000 0.275 144 Y C 0.523 176.384 175.900 -0.065 0.000 1.183 144 Y CA 0.063 58.127 58.100 -0.060 0.000 1.258 144 Y CB 0.006 38.457 38.460 -0.016 0.000 1.108 144 Y HN 0.067 nan 8.280 nan 0.000 0.521 145 D N 0.230 120.650 120.400 0.033 0.000 2.837 145 D HA -0.154 4.486 4.640 -0.000 0.000 0.230 145 D C -0.853 175.471 176.300 0.041 0.000 1.152 145 D CA 0.528 54.537 54.000 0.015 0.000 0.736 145 D CB -1.075 39.717 40.800 -0.014 0.000 1.084 145 D HN 0.044 nan 8.370 nan 0.000 0.429 146 V N 1.523 121.477 119.914 0.067 0.000 2.398 146 V HA 0.394 4.514 4.120 -0.000 0.000 0.286 146 V C -1.707 174.389 176.094 0.004 0.000 1.026 146 V CA -1.128 61.199 62.300 0.045 0.000 0.868 146 V CB 1.990 33.844 31.823 0.052 0.000 0.982 146 V HN -0.053 nan 8.190 nan 0.000 0.443 147 P HA 0.281 nan 4.420 nan 0.000 0.286 147 P C -0.713 176.510 177.300 -0.129 0.000 1.261 147 P CA -0.374 62.686 63.100 -0.067 0.000 0.821 147 P CB 1.850 33.515 31.700 -0.058 0.000 1.013 148 V N 5.124 124.911 119.914 -0.211 0.000 2.338 148 V HA 0.040 4.160 4.120 -0.000 0.000 0.255 148 V C 1.938 177.862 176.094 -0.283 0.000 1.082 148 V CA 0.108 62.177 62.300 -0.386 0.000 0.951 148 V CB -0.177 31.284 31.823 -0.604 0.000 1.102 148 V HN 0.487 nan 8.190 nan 0.000 0.489 149 L N 3.447 124.538 121.223 -0.220 0.000 2.109 149 L HA 0.126 4.466 4.340 -0.000 0.000 0.207 149 L C 0.915 177.701 176.870 -0.140 0.000 1.086 149 L CA 1.470 56.221 54.840 -0.148 0.000 0.760 149 L CB -0.054 41.941 42.059 -0.107 0.000 0.910 149 L HN 0.542 nan 8.230 nan 0.000 0.437 150 M N -0.702 118.785 119.600 -0.188 0.000 2.531 150 M HA 0.533 5.012 4.480 -0.000 0.000 0.286 150 M C -2.059 174.111 176.300 -0.217 0.000 1.232 150 M CA -0.490 54.722 55.300 -0.146 0.000 0.877 150 M CB 3.091 35.644 32.600 -0.078 0.000 1.726 150 M HN -0.341 nan 8.290 nan 0.000 0.463 151 V N 2.555 122.379 119.914 -0.150 0.000 2.612 151 V HA 0.831 4.951 4.120 -0.000 0.000 0.301 151 V C -0.838 175.226 176.094 -0.051 0.000 1.059 151 V CA -0.653 61.564 62.300 -0.139 0.000 0.886 151 V CB 1.561 33.296 31.823 -0.146 0.000 1.007 151 V HN 0.935 nan 8.190 nan 0.000 0.426 152 A N 3.153 125.965 122.820 -0.013 0.000 2.355 152 A HA 1.077 5.397 4.320 -0.000 0.000 0.324 152 A C 0.319 177.950 177.584 0.078 0.000 1.117 152 A CA 0.164 52.217 52.037 0.025 0.000 0.785 152 A CB 1.995 21.011 19.000 0.026 0.000 1.254 152 A HN 1.677 nan 8.150 nan 0.000 0.453 153 G N 0.775 109.615 108.800 0.066 0.000 2.512 153 G HA2 0.407 4.367 3.960 -0.000 0.000 0.181 153 G HA3 0.407 4.367 3.960 -0.000 0.000 0.181 153 G C -1.276 173.657 174.900 0.055 0.000 1.173 153 G CA 0.116 45.269 45.100 0.088 0.000 0.988 153 G HN 1.023 nan 8.290 nan 0.000 0.485 154 D N 0.166 120.604 120.400 0.063 0.000 2.451 154 D HA 0.235 4.875 4.640 -0.000 0.000 0.259 154 D C 0.847 177.166 176.300 0.032 0.000 1.201 154 D CA 0.435 54.458 54.000 0.040 0.000 1.028 154 D CB 0.775 41.603 40.800 0.047 0.000 1.095 154 D HN 0.419 nan 8.370 nan 0.000 0.539 155 D N 0.156 120.567 120.400 0.020 0.000 2.144 155 D HA -0.215 4.425 4.640 -0.000 0.000 0.199 155 D C 1.491 177.804 176.300 0.022 0.000 0.984 155 D CA 0.785 54.793 54.000 0.014 0.000 0.834 155 D CB -0.101 40.702 40.800 0.005 0.000 0.955 155 D HN 0.150 nan 8.370 nan 0.000 0.465 156 R N 1.061 121.580 120.500 0.032 0.000 2.092 156 R HA 0.115 4.455 4.340 -0.000 0.000 0.231 156 R C 2.448 178.777 176.300 0.047 0.000 1.119 156 R CA 1.196 57.319 56.100 0.038 0.000 0.970 156 R CB -1.280 29.047 30.300 0.045 0.000 0.864 156 R HN 0.380 nan 8.270 nan 0.000 0.440 157 A N 1.097 123.953 122.820 0.061 0.000 1.930 157 A HA 0.035 4.355 4.320 -0.000 0.000 0.217 157 A C 2.352 179.967 177.584 0.052 0.000 1.175 157 A CA 1.538 53.618 52.037 0.073 0.000 0.627 157 A CB -0.487 18.575 19.000 0.104 0.000 0.815 157 A HN 0.304 nan 8.150 nan 0.000 0.443 158 A N -0.069 122.772 122.820 0.035 0.000 1.877 158 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 158 A C 2.080 179.669 177.584 0.008 0.000 1.186 158 A CA 2.282 54.327 52.037 0.013 0.000 0.620 158 A CB -0.415 18.587 19.000 0.004 0.000 0.822 158 A HN 0.402 nan 8.150 nan 0.000 0.443 159 K N 0.205 120.613 120.400 0.013 0.000 2.057 159 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 159 K C 1.988 178.596 176.600 0.014 0.000 1.049 159 K CA 1.985 58.279 56.287 0.010 0.000 0.931 159 K CB -0.321 32.188 32.500 0.014 0.000 0.714 159 K HN 0.638 nan 8.250 nan 0.000 0.440 160 E N -0.685 119.530 120.200 0.024 0.000 2.110 160 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 160 E C 1.717 178.328 176.600 0.018 0.000 0.988 160 E CA 1.136 57.553 56.400 0.029 0.000 0.804 160 E CB -0.179 29.548 29.700 0.044 0.000 0.745 160 E HN 0.361 nan 8.360 nan 0.000 0.458 161 A N 1.909 124.737 122.820 0.013 0.000 1.858 161 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 161 A C 2.008 179.575 177.584 -0.029 0.000 1.190 161 A CA 1.834 53.864 52.037 -0.012 0.000 0.617 161 A CB -0.767 18.217 19.000 -0.028 0.000 0.827 161 A HN 0.553 nan 8.150 nan 0.000 0.443 162 E N 0.060 120.247 120.200 -0.021 0.000 2.268 162 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 162 E C 1.344 177.935 176.600 -0.015 0.000 0.995 162 E CA 1.234 57.621 56.400 -0.022 0.000 0.836 162 E CB -0.381 29.310 29.700 -0.016 0.000 0.763 162 E HN 0.762 nan 8.360 nan 0.000 0.491 163 E N 0.150 120.346 120.200 -0.007 0.000 2.482 163 E HA -0.035 4.315 4.350 -0.000 0.000 0.196 163 E C 1.578 178.176 176.600 -0.004 0.000 1.047 163 E CA 0.233 56.633 56.400 0.000 0.000 0.869 163 E CB 0.207 29.913 29.700 0.010 0.000 0.836 163 E HN 0.215 nan 8.360 nan 0.000 0.520 164 L N -0.245 120.966 121.223 -0.019 0.000 2.547 164 L HA 0.259 4.599 4.340 -0.000 0.000 0.218 164 L C 0.210 177.046 176.870 -0.057 0.000 1.048 164 L CA 0.622 55.439 54.840 -0.038 0.000 0.859 164 L CB 0.847 42.873 42.059 -0.056 0.000 1.128 164 L HN -0.143 nan 8.230 nan 0.000 0.483 165 I N 1.711 122.245 120.570 -0.061 0.000 2.390 165 I HA 0.339 4.509 4.170 -0.000 0.000 0.283 165 I C -2.252 173.836 176.117 -0.048 0.000 1.016 165 I CA -1.939 59.319 61.300 -0.070 0.000 1.151 165 I CB 1.233 39.169 38.000 -0.106 0.000 1.293 165 I HN -0.020 nan 8.210 nan 0.000 0.458 166 P HA 0.072 nan 4.420 nan 0.000 0.264 166 P C -0.012 177.276 177.300 -0.019 0.000 1.193 166 P CA 0.338 63.426 63.100 -0.020 0.000 0.763 166 P CB 0.270 31.962 31.700 -0.013 0.000 0.810 167 N N -1.261 117.435 118.700 -0.006 0.000 2.863 167 N HA -0.163 4.577 4.740 -0.000 0.000 0.245 167 N C 0.156 175.672 175.510 0.011 0.000 1.001 167 N CA 0.530 53.586 53.050 0.011 0.000 0.901 167 N CB -1.783 36.709 38.487 0.010 0.000 1.124 167 N HN 0.335 nan 8.380 nan 0.000 0.582 168 V N 1.667 121.570 119.914 -0.019 0.000 2.872 168 V HA 0.088 4.208 4.120 -0.000 0.000 0.307 168 V C 0.711 176.802 176.094 -0.005 0.000 1.072 168 V CA 0.619 62.895 62.300 -0.039 0.000 1.148 168 V CB 0.987 32.761 31.823 -0.082 0.000 0.954 168 V HN 0.277 nan 8.190 nan 0.000 0.490 169 T N 5.644 120.202 114.554 0.007 0.000 2.806 169 T HA 0.525 4.875 4.350 -0.000 0.000 0.290 169 T C -0.022 174.671 174.700 -0.012 0.000 0.966 169 T CA 0.081 62.207 62.100 0.044 0.000 1.060 169 T CB 0.880 69.828 68.868 0.132 0.000 0.927 169 T HN 1.059 nan 8.240 nan 0.000 0.485 170 T N -0.398 114.145 114.554 -0.018 0.000 2.887 170 T HA 0.787 5.137 4.350 -0.000 0.000 0.288 170 T C -0.798 173.886 174.700 -0.027 0.000 1.021 170 T CA -1.110 60.973 62.100 -0.028 0.000 1.000 170 T CB 1.844 70.696 68.868 -0.026 0.000 1.034 170 T HN 0.610 nan 8.240 nan 0.000 0.467 171 A N 1.600 124.407 122.820 -0.021 0.000 2.410 171 A HA 0.788 5.108 4.320 -0.000 0.000 0.289 171 A C 0.160 177.736 177.584 -0.015 0.000 1.200 171 A CA -0.816 51.207 52.037 -0.023 0.000 0.751 171 A CB 0.393 19.381 19.000 -0.021 0.000 1.161 171 A HN 1.439 nan 8.150 nan 0.000 0.459 172 A N 2.699 125.507 122.820 -0.020 0.000 2.650 172 A HA 0.468 4.787 4.320 -0.000 0.000 0.320 172 A C 1.130 178.703 177.584 -0.020 0.000 1.466 172 A CA 0.146 52.176 52.037 -0.012 0.000 1.099 172 A CB -0.594 18.398 19.000 -0.013 0.000 1.136 172 A HN 1.887 nan 8.150 nan 0.000 0.532 173 V N 0.224 120.128 119.914 -0.016 0.000 3.141 173 V HA 0.100 4.220 4.120 -0.000 0.000 0.265 173 V C 0.515 176.593 176.094 -0.028 0.000 1.126 173 V CA 1.480 63.764 62.300 -0.027 0.000 1.141 173 V CB -1.749 30.060 31.823 -0.023 0.000 0.743 173 V HN 0.838 nan 8.190 nan 0.000 0.492 174 K N -1.093 119.296 120.400 -0.019 0.000 2.575 174 K HA 0.546 4.866 4.320 -0.000 0.000 0.279 174 K C -1.520 175.072 176.600 -0.013 0.000 0.969 174 K CA -0.919 55.355 56.287 -0.022 0.000 0.868 174 K CB 1.364 33.847 32.500 -0.030 0.000 1.457 174 K HN 0.003 nan 8.250 nan 0.000 0.426 175 Q N 1.174 120.965 119.800 -0.015 0.000 2.293 175 Q HA 0.297 4.637 4.340 -0.000 0.000 0.261 175 Q C -0.754 175.243 176.000 -0.006 0.000 0.960 175 Q CA -0.575 55.223 55.803 -0.008 0.000 0.882 175 Q CB 2.132 30.864 28.738 -0.011 0.000 1.275 175 Q HN 0.652 nan 8.270 nan 0.000 0.445 176 T N 3.278 117.834 114.554 0.003 0.000 2.851 176 T HA 0.322 4.672 4.350 -0.000 0.000 0.298 176 T C 1.344 176.046 174.700 0.003 0.000 0.977 176 T CA 0.061 62.164 62.100 0.006 0.000 1.126 176 T CB 0.342 69.220 68.868 0.017 0.000 0.916 176 T HN 0.452 nan 8.240 nan 0.000 0.529 177 I N 1.595 122.165 120.570 0.000 0.000 3.718 177 I HA 0.130 4.300 4.170 -0.000 0.000 0.297 177 I C 1.192 177.310 176.117 0.002 0.000 1.220 177 I CA 0.069 61.369 61.300 -0.000 0.000 1.381 177 I CB 0.510 38.508 38.000 -0.004 0.000 1.238 177 I HN 0.649 nan 8.210 nan 0.000 0.448 178 S N -0.613 115.088 115.700 0.002 0.000 2.752 178 S HA 0.358 4.828 4.470 -0.000 0.000 0.284 178 S C 0.332 174.935 174.600 0.005 0.000 1.189 178 S CA -0.763 57.438 58.200 0.002 0.000 0.835 178 S CB 1.833 65.033 63.200 -0.001 0.000 1.192 178 S HN 0.072 nan 8.310 nan 0.000 0.506 179 R N 0.416 120.918 120.500 0.003 0.000 2.237 179 R HA 0.065 4.405 4.340 -0.000 0.000 0.219 179 R C 0.814 177.117 176.300 0.005 0.000 1.080 179 R CA 1.500 57.604 56.100 0.006 0.000 0.995 179 R CB -0.205 30.094 30.300 -0.003 0.000 0.875 179 R HN 0.746 nan 8.270 nan 0.000 0.462 180 S N -1.710 113.991 115.700 0.001 0.000 2.835 180 S HA 0.595 5.065 4.470 -0.000 0.000 0.248 180 S C -0.501 174.102 174.600 0.004 0.000 1.070 180 S CA -0.316 57.887 58.200 0.006 0.000 1.090 180 S CB 1.378 64.581 63.200 0.005 0.000 0.978 180 S HN 0.227 nan 8.310 nan 0.000 0.510 181 A N 0.825 123.644 122.820 -0.003 0.000 2.540 181 A HA 0.798 5.118 4.320 -0.000 0.000 0.297 181 A C -0.709 176.867 177.584 -0.014 0.000 1.056 181 A CA -0.504 51.528 52.037 -0.008 0.000 0.700 181 A CB 1.237 20.235 19.000 -0.003 0.000 1.280 181 A HN 1.382 nan 8.150 nan 0.000 0.398 182 V N -1.119 118.780 119.914 -0.025 0.000 3.188 182 V HA 0.795 4.915 4.120 -0.000 0.000 0.305 182 V C -0.682 175.394 176.094 -0.030 0.000 1.232 182 V CA -0.990 61.294 62.300 -0.027 0.000 1.043 182 V CB 1.980 33.781 31.823 -0.036 0.000 1.068 182 V HN 1.067 nan 8.190 nan 0.000 0.439 183 K N 1.321 121.706 120.400 -0.025 0.000 2.367 183 K HA 0.701 5.021 4.320 -0.000 0.000 0.263 183 K C -0.636 175.946 176.600 -0.030 0.000 1.000 183 K CA -0.336 55.936 56.287 -0.025 0.000 0.891 183 K CB 1.099 33.588 32.500 -0.018 0.000 1.117 183 K HN 1.146 nan 8.250 nan 0.000 0.443 184 C N 2.548 121.826 119.300 -0.037 0.000 2.595 184 C HA 0.648 5.108 4.460 -0.000 0.000 0.338 184 C C 0.062 175.030 174.990 -0.038 0.000 1.219 184 C CA -1.391 57.601 59.018 -0.042 0.000 1.811 184 C CB -0.038 27.666 27.740 -0.060 0.000 2.313 184 C HN 0.718 nan 8.230 nan 0.000 0.499 185 L N 2.239 123.438 121.223 -0.040 0.000 2.399 185 L HA 0.485 4.825 4.340 -0.000 0.000 0.265 185 L C 1.028 177.875 176.870 -0.038 0.000 1.089 185 L CA -0.008 54.808 54.840 -0.040 0.000 0.802 185 L CB 1.103 43.133 42.059 -0.048 0.000 1.180 185 L HN 0.990 nan 8.230 nan 0.000 0.454 186 S N 0.646 116.327 115.700 -0.032 0.000 2.573 186 S HA 0.128 4.598 4.470 -0.000 0.000 0.277 186 S C -1.918 172.667 174.600 -0.025 0.000 1.346 186 S CA -0.944 57.243 58.200 -0.021 0.000 1.034 186 S CB 0.709 63.901 63.200 -0.013 0.000 0.879 186 S HN 0.427 nan 8.310 nan 0.000 0.528 187 P HA -0.138 nan 4.420 nan 0.000 0.216 187 P C 1.528 178.823 177.300 -0.008 0.000 1.154 187 P CA 2.079 65.190 63.100 0.018 0.000 0.865 187 P CB -0.193 31.543 31.700 0.061 0.000 0.789 188 A N -0.823 121.998 122.820 0.002 0.000 1.929 188 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 188 A C 2.225 179.747 177.584 -0.103 0.000 1.176 188 A CA 1.467 53.494 52.037 -0.018 0.000 0.628 188 A CB -0.958 18.055 19.000 0.021 0.000 0.816 188 A HN 0.083 nan 8.150 nan 0.000 0.444 189 K N -0.099 120.253 120.400 -0.081 0.000 2.057 189 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 189 K C 2.414 178.933 176.600 -0.135 0.000 1.050 189 K CA 1.446 57.679 56.287 -0.089 0.000 0.935 189 K CB -0.180 32.285 32.500 -0.058 0.000 0.715 189 K HN 0.625 nan 8.250 nan 0.000 0.439 190 R N -0.121 120.291 120.500 -0.147 0.000 2.096 190 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 190 R C 2.074 178.187 176.300 -0.311 0.000 1.127 190 R CA 1.669 57.668 56.100 -0.168 0.000 0.968 190 R CB -0.874 29.353 30.300 -0.121 0.000 0.861 190 R HN 0.175 nan 8.270 nan 0.000 0.440 191 G N 1.484 109.954 108.800 -0.550 0.000 2.446 191 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 191 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 191 G C 1.530 176.078 174.900 -0.586 0.000 1.168 191 G CA 0.788 45.176 45.100 -1.188 0.000 0.771 191 G HN 0.331 nan 8.290 nan 0.000 0.551 192 R N -0.547 119.767 120.500 -0.311 0.000 2.070 192 R HA -0.001 4.339 4.340 -0.000 0.000 0.233 192 R C 2.488 178.717 176.300 -0.120 0.000 1.137 192 R CA 1.169 57.180 56.100 -0.148 0.000 0.945 192 R CB -0.743 29.502 30.300 -0.092 0.000 0.845 192 R HN 0.347 nan 8.270 nan 0.000 0.430 193 L N 1.457 122.603 121.223 -0.127 0.000 1.990 193 L HA -0.200 4.140 4.340 -0.000 0.000 0.213 193 L C 2.022 178.845 176.870 -0.077 0.000 1.072 193 L CA 1.759 56.545 54.840 -0.091 0.000 0.755 193 L CB -0.522 41.484 42.059 -0.089 0.000 0.889 193 L HN 0.161 nan 8.230 nan 0.000 0.432 194 L N -1.451 119.708 121.223 -0.107 0.000 2.083 194 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 194 L C 2.334 179.195 176.870 -0.016 0.000 1.083 194 L CA 1.682 56.488 54.840 -0.056 0.000 0.752 194 L CB -1.041 40.983 42.059 -0.059 0.000 0.899 194 L HN 0.302 nan 8.230 nan 0.000 0.433 195 T N -0.556 113.981 114.554 -0.028 0.000 2.674 195 T HA -0.188 4.162 4.350 -0.000 0.000 0.265 195 T C 1.717 176.435 174.700 0.030 0.000 1.039 195 T CA 1.582 63.700 62.100 0.030 0.000 1.150 195 T CB -0.190 68.702 68.868 0.041 0.000 0.864 195 T HN 0.428 nan 8.240 nan 0.000 0.427 196 E N 0.899 121.106 120.200 0.011 0.000 2.031 196 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 196 E C 2.475 179.109 176.600 0.058 0.000 0.994 196 E CA 0.763 57.180 56.400 0.028 0.000 0.800 196 E CB -0.068 29.630 29.700 -0.003 0.000 0.752 196 E HN 0.223 nan 8.360 nan 0.000 0.447 197 K N 0.466 120.884 120.400 0.029 0.000 2.063 197 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 197 K C 2.279 178.931 176.600 0.085 0.000 1.048 197 K CA 1.348 57.667 56.287 0.053 0.000 0.928 197 K CB -0.673 31.832 32.500 0.007 0.000 0.713 197 K HN 0.149 nan 8.250 nan 0.000 0.442 198 T N 1.317 115.900 114.554 0.049 0.000 2.777 198 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 198 T C 1.982 176.703 174.700 0.036 0.000 1.040 198 T CA 1.378 63.496 62.100 0.030 0.000 1.141 198 T CB -0.183 68.695 68.868 0.018 0.000 0.868 198 T HN 0.330 nan 8.240 nan 0.000 0.444 199 A N 1.133 123.987 122.820 0.058 0.000 1.877 199 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 199 A C 2.023 179.641 177.584 0.057 0.000 1.186 199 A CA 1.393 53.461 52.037 0.052 0.000 0.620 199 A CB -1.051 17.989 19.000 0.066 0.000 0.822 199 A HN 0.474 nan 8.150 nan 0.000 0.443 200 F N 0.966 120.904 119.950 -0.021 0.000 2.134 200 F HA -0.088 4.439 4.527 -0.000 0.000 0.299 200 F C 2.527 178.308 175.800 -0.031 0.000 1.097 200 F CA 1.217 59.203 58.000 -0.024 0.000 1.264 200 F CB -0.366 38.619 39.000 -0.025 0.000 1.001 200 F HN 0.252 nan 8.300 nan 0.000 0.479 201 A N 0.478 123.334 122.820 0.060 0.000 1.908 201 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 201 A C 2.279 179.786 177.584 -0.128 0.000 1.181 201 A CA 1.884 53.901 52.037 -0.033 0.000 0.627 201 A CB -1.190 17.817 19.000 0.011 0.000 0.818 201 A HN 0.494 nan 8.150 nan 0.000 0.445 202 L N -0.367 120.795 121.223 -0.101 0.000 2.141 202 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 202 L C 2.911 179.700 176.870 -0.136 0.000 1.094 202 L CA 1.618 56.398 54.840 -0.099 0.000 0.763 202 L CB -0.427 41.593 42.059 -0.066 0.000 0.908 202 L HN 0.735 nan 8.230 nan 0.000 0.437 203 Q N -1.225 118.459 119.800 -0.193 0.000 2.354 203 Q HA -0.108 4.232 4.340 -0.000 0.000 0.203 203 Q C 1.475 177.296 176.000 -0.298 0.000 0.933 203 Q CA 0.899 56.574 55.803 -0.213 0.000 0.901 203 Q CB -0.207 28.414 28.738 -0.195 0.000 1.007 203 Q HN 0.412 nan 8.270 nan 0.000 0.495 204 N N 1.277 119.710 118.700 -0.445 0.000 2.235 204 N HA 0.014 4.754 4.740 -0.000 0.000 0.209 204 N C 0.934 176.301 175.510 -0.239 0.000 1.122 204 N CA 0.026 52.807 53.050 -0.448 0.000 0.845 204 N CB 0.298 38.266 38.487 -0.864 0.000 1.004 204 N HN 0.374 nan 8.380 nan 0.000 0.499 205 K N -0.194 120.097 120.400 -0.183 0.000 2.160 205 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 205 K C 0.643 177.189 176.600 -0.089 0.000 1.047 205 K CA 1.724 57.941 56.287 -0.117 0.000 0.930 205 K CB -0.156 32.288 32.500 -0.094 0.000 0.720 205 K HN -0.021 nan 8.250 nan 0.000 0.450 206 D N 1.173 121.520 120.400 -0.089 0.000 2.218 206 D HA -0.077 4.563 4.640 -0.000 0.000 0.204 206 D C 1.209 177.476 176.300 -0.055 0.000 0.976 206 D CA 1.098 55.059 54.000 -0.064 0.000 0.853 206 D CB 0.102 40.866 40.800 -0.060 0.000 0.939 206 D HN 0.338 nan 8.370 nan 0.000 0.481 207 K N -0.097 120.266 120.400 -0.062 0.000 2.487 207 K HA 0.101 4.421 4.320 -0.000 0.000 0.192 207 K C -0.319 176.259 176.600 -0.036 0.000 1.027 207 K CA 0.130 56.392 56.287 -0.041 0.000 1.054 207 K CB 0.900 33.381 32.500 -0.032 0.000 0.824 207 K HN 0.020 nan 8.250 nan 0.000 0.510 208 V N 1.916 121.801 119.914 -0.048 0.000 2.459 208 V HA 0.225 4.345 4.120 -0.000 0.000 0.295 208 V C -0.166 175.901 176.094 -0.045 0.000 1.029 208 V CA -0.861 61.410 62.300 -0.049 0.000 0.874 208 V CB 1.631 33.415 31.823 -0.065 0.000 0.985 208 V HN 0.042 nan 8.190 nan 0.000 0.438 209 K N 4.274 124.651 120.400 -0.039 0.000 2.208 209 K HA 0.558 4.878 4.320 -0.000 0.000 0.247 209 K C -2.672 173.909 176.600 -0.032 0.000 0.953 209 K CA -1.849 54.420 56.287 -0.030 0.000 0.837 209 K CB 1.925 34.414 32.500 -0.019 0.000 1.131 209 K HN 0.379 nan 8.250 nan 0.000 0.431 210 P HA -0.004 nan 4.420 nan 0.000 0.268 210 P C -0.611 176.693 177.300 0.008 0.000 1.205 210 P CA -0.119 62.976 63.100 -0.009 0.000 0.771 210 P CB 0.456 32.159 31.700 0.005 0.000 0.858 211 L N 3.764 124.992 121.223 0.008 0.000 2.395 211 L HA 0.080 4.420 4.340 -0.000 0.000 0.268 211 L C -0.137 176.838 176.870 0.175 0.000 1.223 211 L CA -0.030 54.828 54.840 0.029 0.000 1.093 211 L CB -0.720 41.270 42.059 -0.114 0.000 1.349 211 L HN 0.408 nan 8.230 nan 0.000 0.427 212 T N 5.161 119.802 114.554 0.144 0.000 2.871 212 T HA 0.130 4.480 4.350 -0.000 0.000 0.296 212 T C -2.040 172.792 174.700 0.220 0.000 0.998 212 T CA -0.549 61.637 62.100 0.144 0.000 1.162 212 T CB 0.388 69.295 68.868 0.065 0.000 0.947 212 T HN 0.466 nan 8.240 nan 0.000 0.536 213 P HA 0.445 nan 4.420 nan 0.000 0.283 213 P C -2.752 174.512 177.300 -0.061 0.000 1.271 213 P CA -2.118 60.948 63.100 -0.057 0.000 0.841 213 P CB 0.234 31.885 31.700 -0.082 0.000 1.122 214 P HA 0.055 nan 4.420 nan 0.000 0.269 214 P C 0.575 177.855 177.300 -0.033 0.000 1.217 214 P CA 0.191 63.250 63.100 -0.067 0.000 0.783 214 P CB 0.234 31.880 31.700 -0.089 0.000 0.898 215 D N 0.772 121.162 120.400 -0.017 0.000 2.084 215 D HA -0.096 4.544 4.640 -0.000 0.000 0.194 215 D C 0.525 176.825 176.300 -0.000 0.000 0.990 215 D CA 1.522 55.523 54.000 0.001 0.000 0.826 215 D CB -0.008 40.789 40.800 -0.006 0.000 0.971 215 D HN 0.321 nan 8.370 nan 0.000 0.453 216 R N 0.794 121.281 120.500 -0.021 0.000 2.724 216 R HA 0.252 4.592 4.340 -0.000 0.000 0.284 216 R C -2.427 173.844 176.300 -0.049 0.000 1.481 216 R CA -1.307 54.773 56.100 -0.034 0.000 1.652 216 R CB 1.774 32.049 30.300 -0.041 0.000 1.175 216 R HN 0.142 nan 8.270 nan 0.000 0.613 217 P HA -0.010 nan 4.420 nan 0.000 0.268 217 P C -0.187 177.088 177.300 -0.042 0.000 1.205 217 P CA -0.008 63.057 63.100 -0.059 0.000 0.771 217 P CB 1.332 32.981 31.700 -0.086 0.000 0.858 218 V N 4.827 124.724 119.914 -0.029 0.000 2.333 218 V HA 0.125 4.245 4.120 -0.000 0.000 0.274 218 V C 0.545 176.670 176.094 0.050 0.000 1.028 218 V CA -0.677 61.617 62.300 -0.010 0.000 0.851 218 V CB 0.868 32.681 31.823 -0.017 0.000 1.000 218 V HN 0.432 nan 8.190 nan 0.000 0.456 219 L N 5.674 126.960 121.223 0.105 0.000 2.305 219 L HA 0.592 4.932 4.340 -0.000 0.000 0.281 219 L C 0.206 177.178 176.870 0.170 0.000 1.085 219 L CA 1.008 55.931 54.840 0.139 0.000 0.813 219 L CB 1.411 43.568 42.059 0.163 0.000 1.157 219 L HN 0.621 nan 8.230 nan 0.000 0.436 220 S N 5.852 121.678 115.700 0.211 0.000 2.521 220 S HA 0.719 5.189 4.470 -0.000 0.000 0.295 220 S C -0.693 174.096 174.600 0.316 0.000 1.098 220 S CA -0.439 57.910 58.200 0.248 0.000 0.999 220 S CB 1.187 64.520 63.200 0.222 0.000 1.034 220 S HN 0.525 nan 8.310 nan 0.000 0.483 221 I N 2.278 122.971 120.570 0.205 0.000 2.478 221 I HA 0.361 4.531 4.170 -0.000 0.000 0.287 221 I C -0.240 175.790 176.117 -0.145 0.000 1.042 221 I CA -0.423 60.894 61.300 0.028 0.000 1.067 221 I CB 1.924 39.811 38.000 -0.188 0.000 1.233 221 I HN 0.533 nan 8.210 nan 0.000 0.431 222 E N 6.348 126.491 120.200 -0.094 0.000 2.134 222 E HA 0.467 4.817 4.350 -0.000 0.000 0.278 222 E C -1.399 175.064 176.600 -0.228 0.000 0.959 222 E CA -0.519 55.875 56.400 -0.009 0.000 0.783 222 E CB 1.028 30.864 29.700 0.228 0.000 1.095 222 E HN 0.322 nan 8.360 nan 0.000 0.399 223 F N 1.821 121.829 119.950 0.097 0.000 2.408 223 F HA 0.386 4.913 4.527 -0.000 0.000 0.325 223 F C 1.386 177.219 175.800 0.054 0.000 1.082 223 F CA -0.392 57.642 58.000 0.056 0.000 1.032 223 F CB 1.176 40.209 39.000 0.055 0.000 1.259 223 F HN 0.642 nan 8.300 nan 0.000 0.503 224 A N 1.311 124.275 122.820 0.240 0.000 1.877 224 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 224 A C 0.694 178.373 177.584 0.158 0.000 1.186 224 A CA 1.558 53.681 52.037 0.143 0.000 0.620 224 A CB -0.829 18.231 19.000 0.100 0.000 0.822 224 A HN 0.807 nan 8.150 nan 0.000 0.443 225 N N -3.957 114.854 118.700 0.184 0.000 2.577 225 N HA 0.260 5.000 4.740 -0.000 0.000 0.285 225 N C 0.251 175.888 175.510 0.212 0.000 1.309 225 N CA -0.519 52.642 53.050 0.184 0.000 0.798 225 N CB 0.792 39.370 38.487 0.150 0.000 1.463 225 N HN 0.027 nan 8.380 nan 0.000 0.518 226 Y N 0.533 120.899 120.300 0.110 0.000 2.352 226 Y HA 0.089 4.639 4.550 -0.000 0.000 0.292 226 Y C 2.284 178.225 175.900 0.070 0.000 1.136 226 Y CA 1.946 60.103 58.100 0.095 0.000 1.227 226 Y CB -0.486 38.021 38.460 0.077 0.000 0.991 226 Y HN 0.818 nan 8.280 nan 0.000 0.545 227 G N -0.524 108.373 108.800 0.161 0.000 2.418 227 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 227 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 227 G C 1.395 176.324 174.900 0.048 0.000 1.158 227 G CA 0.949 46.118 45.100 0.115 0.000 0.771 227 G HN 0.469 nan 8.290 nan 0.000 0.545 228 Q N 0.273 120.059 119.800 -0.024 0.000 2.167 228 Q HA 0.110 4.450 4.340 -0.000 0.000 0.202 228 Q C 2.923 178.552 176.000 -0.619 0.000 0.970 228 Q CA 1.117 56.765 55.803 -0.258 0.000 0.855 228 Q CB -0.229 28.351 28.738 -0.264 0.000 0.911 228 Q HN 0.476 nan 8.270 nan 0.000 0.438 229 A N 1.476 124.027 122.820 -0.448 0.000 1.873 229 A HA -0.228 4.092 4.320 -0.000 0.000 0.215 229 A C 1.862 179.243 177.584 -0.338 0.000 1.186 229 A CA 1.428 53.235 52.037 -0.383 0.000 0.616 229 A CB -0.374 18.468 19.000 -0.265 0.000 0.823 229 A HN 0.326 nan 8.150 nan 0.000 0.442 230 E N -1.308 118.673 120.200 -0.365 0.000 2.085 230 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 230 E C 1.810 178.312 176.600 -0.163 0.000 0.994 230 E CA 1.428 57.670 56.400 -0.262 0.000 0.801 230 E CB -0.275 29.290 29.700 -0.226 0.000 0.743 230 E HN 0.831 nan 8.360 nan 0.000 0.453 231 W N 0.857 122.020 121.300 -0.228 0.000 2.333 231 W HA -0.223 4.437 4.660 -0.000 0.000 0.316 231 W C 2.696 179.104 176.519 -0.186 0.000 1.215 231 W CA 1.423 58.655 57.345 -0.187 0.000 1.278 231 W CB -0.295 29.043 29.460 -0.203 0.000 1.154 231 W HN 0.088 nan 8.180 nan 0.000 0.486 232 A N -0.142 122.673 122.820 -0.010 0.000 1.933 232 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 232 A C 1.658 179.259 177.584 0.028 0.000 1.175 232 A CA 1.960 53.989 52.037 -0.013 0.000 0.628 232 A CB -1.073 17.893 19.000 -0.056 0.000 0.814 232 A HN 0.368 nan 8.150 nan 0.000 0.444 233 N N -0.637 118.059 118.700 -0.006 0.000 2.609 233 N HA -0.041 4.699 4.740 -0.000 0.000 0.190 233 N C 1.049 176.562 175.510 0.005 0.000 1.157 233 N CA 0.381 53.437 53.050 0.010 0.000 0.918 233 N CB -0.322 38.148 38.487 -0.027 0.000 0.978 233 N HN 0.285 nan 8.380 nan 0.000 0.448 234 L N 0.082 121.307 121.223 0.004 0.000 2.209 234 L HA 0.214 4.554 4.340 -0.000 0.000 0.207 234 L C 1.000 177.883 176.870 0.022 0.000 1.094 234 L CA 0.639 55.477 54.840 -0.002 0.000 0.790 234 L CB -0.564 41.497 42.059 0.003 0.000 0.932 234 L HN 0.337 nan 8.230 nan 0.000 0.447 235 M N 1.183 120.801 119.600 0.030 0.000 2.238 235 M HA 0.142 4.622 4.480 -0.000 0.000 0.350 235 M C -1.980 174.349 176.300 0.049 0.000 1.321 235 M CA -1.522 53.788 55.300 0.017 0.000 1.097 235 M CB 0.749 33.330 32.600 -0.032 0.000 1.713 235 M HN -0.148 nan 8.290 nan 0.000 0.455 236 P HA 0.103 nan 4.420 nan 0.000 0.266 236 P C 0.258 177.669 177.300 0.185 0.000 1.195 236 P CA 0.933 64.088 63.100 0.092 0.000 0.768 236 P CB 0.528 32.272 31.700 0.073 0.000 0.838 237 G N 1.006 109.915 108.800 0.182 0.000 2.176 237 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.253 237 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.253 237 G C 0.313 175.392 174.900 0.298 0.000 0.979 237 G CA 0.324 45.569 45.100 0.241 0.000 0.641 237 G HN 0.831 nan 8.290 nan 0.000 0.530 238 T N -2.250 112.455 114.554 0.253 0.000 2.944 238 T HA 0.751 5.101 4.350 -0.000 0.000 0.284 238 T C -0.478 174.300 174.700 0.130 0.000 1.010 238 T CA 0.146 62.383 62.100 0.227 0.000 1.025 238 T CB 2.950 71.929 68.868 0.185 0.000 1.079 238 T HN 0.729 nan 8.240 nan 0.000 0.516 239 E N 0.677 120.949 120.200 0.120 0.000 2.363 239 E HA 0.419 4.769 4.350 -0.000 0.000 0.281 239 E C -1.532 175.123 176.600 0.091 0.000 0.953 239 E CA -0.819 55.632 56.400 0.085 0.000 0.778 239 E CB 2.048 31.787 29.700 0.065 0.000 1.220 239 E HN 0.728 nan 8.360 nan 0.000 0.431 240 I N 3.104 123.722 120.570 0.080 0.000 2.365 240 I HA 0.227 4.397 4.170 -0.000 0.000 0.291 240 I C 0.048 176.224 176.117 0.099 0.000 1.004 240 I CA -0.742 60.612 61.300 0.091 0.000 1.311 240 I CB 1.174 39.216 38.000 0.070 0.000 1.401 240 I HN 0.332 nan 8.210 nan 0.000 0.491 241 K N 5.485 125.947 120.400 0.103 0.000 2.338 241 K HA 0.113 4.433 4.320 -0.000 0.000 0.290 241 K C -0.044 176.620 176.600 0.107 0.000 1.069 241 K CA -0.215 56.123 56.287 0.086 0.000 0.941 241 K CB 0.149 32.690 32.500 0.068 0.000 1.023 241 K HN 0.669 nan 8.250 nan 0.000 0.477 242 T N 1.550 116.160 114.554 0.094 0.000 2.923 242 T HA 0.165 4.515 4.350 -0.000 0.000 0.304 242 T C 1.196 175.950 174.700 0.089 0.000 1.044 242 T CA 0.223 62.381 62.100 0.097 0.000 1.141 242 T CB 0.470 69.376 68.868 0.063 0.000 1.023 242 T HN 0.880 nan 8.240 nan 0.000 0.533 243 G N 1.714 110.571 108.800 0.096 0.000 2.159 243 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.256 243 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.256 243 G C 0.283 175.247 174.900 0.108 0.000 0.977 243 G CA 0.801 45.947 45.100 0.077 0.000 0.652 243 G HN 1.883 nan 8.290 nan 0.000 0.531 244 T N -4.151 110.501 114.554 0.163 0.000 2.696 244 T HA 0.701 5.051 4.350 -0.000 0.000 0.291 244 T C 0.659 175.521 174.700 0.270 0.000 1.095 244 T CA 0.861 63.070 62.100 0.182 0.000 1.026 244 T CB 1.623 70.575 68.868 0.140 0.000 1.390 244 T HN 1.109 nan 8.240 nan 0.000 0.513 245 T N -1.355 113.347 114.554 0.246 0.000 3.266 245 T HA 0.368 4.718 4.350 -0.000 0.000 0.278 245 T C 0.010 174.870 174.700 0.267 0.000 1.010 245 T CA -0.403 61.853 62.100 0.261 0.000 0.909 245 T CB -0.526 68.509 68.868 0.277 0.000 1.122 245 T HN 0.659 nan 8.240 nan 0.000 0.536 246 T N 2.072 116.756 114.554 0.216 0.000 2.829 246 T HA 0.620 4.970 4.350 -0.000 0.000 0.282 246 T C -0.347 174.474 174.700 0.202 0.000 0.990 246 T CA -0.495 61.727 62.100 0.203 0.000 1.028 246 T CB 1.770 70.727 68.868 0.148 0.000 0.951 246 T HN 0.167 nan 8.240 nan 0.000 0.460 247 V N 3.915 123.980 119.914 0.250 0.000 2.495 247 V HA 0.427 4.547 4.120 -0.000 0.000 0.298 247 V C -0.223 175.996 176.094 0.208 0.000 1.031 247 V CA -0.915 61.526 62.300 0.234 0.000 0.871 247 V CB 1.754 33.769 31.823 0.321 0.000 0.988 247 V HN 0.825 nan 8.190 nan 0.000 0.432 248 Q N 3.238 123.142 119.800 0.173 0.000 2.301 248 Q HA 0.683 5.023 4.340 -0.000 0.000 0.267 248 Q C -1.528 174.610 176.000 0.229 0.000 1.035 248 Q CA -0.633 55.271 55.803 0.167 0.000 0.856 248 Q CB 3.147 31.942 28.738 0.094 0.000 1.337 248 Q HN 0.669 nan 8.270 nan 0.000 0.450 249 F N 1.670 121.646 119.950 0.043 0.000 2.617 249 F HA 0.205 4.732 4.527 0.000 0.000 0.325 249 F C -1.159 174.649 175.800 0.015 0.000 1.179 249 F CA -0.722 57.295 58.000 0.029 0.000 0.965 249 F CB 1.744 40.761 39.000 0.028 0.000 1.232 249 F HN 0.394 nan 8.300 nan 0.000 0.461 250 Q N 5.098 124.489 119.800 -0.682 0.000 2.307 250 Q HA 0.677 5.017 4.340 -0.000 0.000 0.259 250 Q C -1.042 174.447 176.000 -0.853 0.000 0.998 250 Q CA -0.079 55.403 55.803 -0.535 0.000 0.923 250 Q CB 1.153 29.689 28.738 -0.335 0.000 1.196 250 Q HN 0.767 nan 8.270 nan 0.000 0.416 251 A N 4.422 126.985 122.820 -0.428 0.000 2.269 251 A HA 0.420 4.740 4.320 -0.000 0.000 0.319 251 A C 0.201 177.730 177.584 -0.093 0.000 1.110 251 A CA -0.549 51.379 52.037 -0.182 0.000 0.847 251 A CB 0.860 19.941 19.000 0.135 0.000 1.161 251 A HN 0.911 nan 8.150 nan 0.000 0.497 252 K N -0.050 120.342 120.400 -0.014 0.000 2.186 252 K HA 0.039 4.359 4.320 -0.000 0.000 0.202 252 K C -0.224 176.383 176.600 0.013 0.000 1.052 252 K CA 1.417 57.701 56.287 -0.004 0.000 0.965 252 K CB 0.041 32.555 32.500 0.023 0.000 0.746 252 K HN 0.906 nan 8.250 nan 0.000 0.457 253 D N -1.601 118.810 120.400 0.019 0.000 2.665 253 D HA -0.008 4.632 4.640 -0.000 0.000 0.287 253 D C 0.389 176.669 176.300 -0.034 0.000 1.266 253 D CA -0.590 53.415 54.000 0.009 0.000 0.830 253 D CB 0.740 41.550 40.800 0.017 0.000 1.356 253 D HN -0.265 nan 8.370 nan 0.000 0.437 254 M N 0.316 119.867 119.600 -0.081 0.000 2.213 254 M HA 0.011 4.491 4.480 -0.000 0.000 0.263 254 M C 1.762 178.006 176.300 -0.093 0.000 1.062 254 M CA 1.528 56.780 55.300 -0.080 0.000 1.105 254 M CB -0.658 31.915 32.600 -0.046 0.000 1.385 254 M HN 0.487 nan 8.290 nan 0.000 0.417 255 L N -1.079 119.961 121.223 -0.306 0.000 2.093 255 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 255 L C 2.412 179.387 176.870 0.175 0.000 1.085 255 L CA 1.566 56.365 54.840 -0.068 0.000 0.755 255 L CB -0.963 40.939 42.059 -0.262 0.000 0.904 255 L HN 0.417 nan 8.230 nan 0.000 0.435 256 E N 0.384 120.637 120.200 0.089 0.000 2.152 256 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 256 E C 2.234 178.934 176.600 0.167 0.000 0.983 256 E CA 0.924 57.407 56.400 0.139 0.000 0.818 256 E CB 0.124 29.924 29.700 0.167 0.000 0.758 256 E HN 0.441 nan 8.360 nan 0.000 0.467 257 A N 0.291 123.213 122.820 0.171 0.000 1.933 257 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 257 A C 1.958 179.585 177.584 0.071 0.000 1.175 257 A CA 1.215 53.351 52.037 0.165 0.000 0.628 257 A CB -0.758 18.312 19.000 0.116 0.000 0.814 257 A HN 0.477 nan 8.150 nan 0.000 0.444 258 Y N 0.406 120.709 120.300 0.004 0.000 2.163 258 Y HA -0.215 4.335 4.550 -0.000 0.000 0.288 258 Y C 2.613 178.469 175.900 -0.074 0.000 1.136 258 Y CA 2.284 60.377 58.100 -0.011 0.000 1.147 258 Y CB -0.311 38.220 38.460 0.119 0.000 0.987 258 Y HN 0.408 nan 8.280 nan 0.000 0.509 259 Q N -0.654 119.156 119.800 0.018 0.000 2.170 259 Q HA -0.167 4.173 4.340 -0.000 0.000 0.203 259 Q C 2.448 178.307 176.000 -0.235 0.000 0.976 259 Q CA 1.107 56.819 55.803 -0.152 0.000 0.858 259 Q CB -0.307 28.335 28.738 -0.160 0.000 0.907 259 Q HN 0.595 nan 8.270 nan 0.000 0.433 260 A N 1.189 123.852 122.820 -0.262 0.000 1.933 260 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 260 A C 2.019 179.410 177.584 -0.322 0.000 1.175 260 A CA 1.279 53.049 52.037 -0.444 0.000 0.628 260 A CB -0.526 18.009 19.000 -0.774 0.000 0.814 260 A HN 0.351 nan 8.150 nan 0.000 0.444 261 M N -0.109 119.303 119.600 -0.313 0.000 2.117 261 M HA -0.090 4.390 4.480 -0.000 0.000 0.262 261 M C 1.962 178.101 176.300 -0.269 0.000 1.065 261 M CA 1.699 56.794 55.300 -0.342 0.000 1.114 261 M CB -0.832 31.409 32.600 -0.598 0.000 1.361 261 M HN 0.438 nan 8.290 nan 0.000 0.408 262 L N -0.418 120.609 121.223 -0.325 0.000 2.012 262 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 262 L C 2.469 179.247 176.870 -0.153 0.000 1.073 262 L CA 1.201 55.899 54.840 -0.236 0.000 0.748 262 L CB -0.964 40.951 42.059 -0.239 0.000 0.891 262 L HN 0.133 nan 8.230 nan 0.000 0.431 263 V N -0.515 119.302 119.914 -0.162 0.000 2.307 263 V HA -0.301 3.819 4.120 -0.000 0.000 0.245 263 V C 2.463 178.509 176.094 -0.080 0.000 1.045 263 V CA 1.862 64.087 62.300 -0.125 0.000 1.024 263 V CB -0.386 31.349 31.823 -0.147 0.000 0.651 263 V HN 0.375 nan 8.190 nan 0.000 0.449 264 M N 0.582 120.145 119.600 -0.061 0.000 2.117 264 M HA -0.171 4.309 4.480 -0.000 0.000 0.262 264 M C 2.368 178.743 176.300 0.124 0.000 1.065 264 M CA 2.379 57.709 55.300 0.051 0.000 1.114 264 M CB -0.738 31.942 32.600 0.133 0.000 1.361 264 M HN 0.657 nan 8.290 nan 0.000 0.408 265 T N -2.419 112.211 114.554 0.126 0.000 2.904 265 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 265 T C 1.545 176.247 174.700 0.004 0.000 1.059 265 T CA 1.375 63.575 62.100 0.166 0.000 1.137 265 T CB -0.272 68.694 68.868 0.163 0.000 0.879 265 T HN 0.250 nan 8.240 nan 0.000 0.467 266 E N 1.434 121.599 120.200 -0.059 0.000 2.077 266 E HA -0.011 4.339 4.350 -0.000 0.000 0.193 266 E C 2.014 178.494 176.600 -0.201 0.000 0.989 266 E CA 1.018 57.345 56.400 -0.123 0.000 0.800 266 E CB -0.689 28.941 29.700 -0.117 0.000 0.746 266 E HN 0.601 nan 8.360 nan 0.000 0.452 267 L N -0.289 120.830 121.223 -0.173 0.000 2.056 267 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 267 L C 2.501 179.097 176.870 -0.457 0.000 1.078 267 L CA 1.117 55.799 54.840 -0.264 0.000 0.749 267 L CB -0.583 41.475 42.059 -0.002 0.000 0.901 267 L HN 0.193 nan 8.230 nan 0.000 0.433 268 A N -0.659 121.992 122.820 -0.282 0.000 1.972 268 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 268 A C 2.316 179.717 177.584 -0.304 0.000 1.169 268 A CA 1.359 53.199 52.037 -0.328 0.000 0.635 268 A CB -0.428 18.379 19.000 -0.321 0.000 0.810 268 A HN 0.292 nan 8.150 nan 0.000 0.446 269 M N -0.547 118.896 119.600 -0.263 0.000 2.346 269 M HA -0.087 4.393 4.480 -0.000 0.000 0.263 269 M C 1.612 177.723 176.300 -0.314 0.000 1.064 269 M CA 1.114 56.281 55.300 -0.221 0.000 1.083 269 M CB -0.805 31.683 32.600 -0.188 0.000 1.399 269 M HN 0.300 nan 8.290 nan 0.000 0.435 270 R N -0.593 119.554 120.500 -0.589 0.000 2.276 270 R HA 0.079 4.419 4.340 -0.000 0.000 0.203 270 R C 0.301 176.334 176.300 -0.445 0.000 1.017 270 R CA 0.194 55.897 56.100 -0.663 0.000 1.010 270 R CB -1.312 28.245 30.300 -1.238 0.000 0.900 270 R HN 0.282 nan 8.270 nan 0.000 0.469 271 T N 2.270 116.598 114.554 -0.376 0.000 2.866 271 T HA 0.033 4.383 4.350 -0.000 0.000 0.293 271 T C 0.796 175.552 174.700 0.093 0.000 1.005 271 T CA 0.251 62.375 62.100 0.041 0.000 1.162 271 T CB 0.578 69.496 68.868 0.084 0.000 0.968 271 T HN 0.272 nan 8.240 nan 0.000 0.530 272 S N 2.435 118.251 115.700 0.195 0.000 2.745 272 S HA 0.650 5.120 4.470 -0.000 0.000 0.292 272 S C 0.006 174.770 174.600 0.274 0.000 1.133 272 S CA -0.929 57.381 58.200 0.183 0.000 0.998 272 S CB 0.361 63.670 63.200 0.182 0.000 1.087 272 S HN 0.800 nan 8.310 nan 0.000 0.551 273 F N 0.213 120.191 119.950 0.047 0.000 2.905 273 F HA -0.174 4.353 4.527 -0.000 0.000 0.311 273 F C -0.060 175.763 175.800 0.039 0.000 1.005 273 F CA 0.425 58.448 58.000 0.039 0.000 1.029 273 F CB -1.563 37.464 39.000 0.045 0.000 1.151 273 F HN 1.256 nan 8.300 nan 0.000 0.805 274 C N 0.000 119.251 119.300 -0.081 0.000 2.653 274 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 274 C CA 0.000 58.946 59.018 -0.120 0.000 1.963 274 C CB 0.000 27.730 27.740 -0.017 0.000 2.134 274 C HN 0.000 nan 8.230 nan 0.000 0.568