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 3fa4_1_J DATA FIRST_RESID 3 DATA SEQUENCE MVTAATSLRR ALENPDSFIV APGVYDGLSA RVALSAGFDA LYMTGAGTAA DATA SEQUENCE SVHGQADLGI CTLNDMRANA EMISNISPST PVIADADTGY GGPIMVARTT DATA SEQUENCE EQYSRSGVAA FHIEDQVQXX XXXXXXXXIL VDTDTYVTRI RAAVQARQRI DATA SEQUENCE GSDIVVIART DSLQTHGYEE SVARLRAARD AGADVGFLEG ITSREMARQV DATA SEQUENCE IQDLAGWPLL LNMVEHGATP SISAAEAKEM GFRIIIFPFA ALGPAVAAMR DATA SEQUENCE EAMEKLKRDG IPGLDKEMTP QMLFRVCGLD ESMKVDAQAG 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.308 176.300 0.014 0.000 1.140 3 M CA 0.000 55.306 55.300 0.010 0.000 0.988 3 M CB 0.000 32.606 32.600 0.010 0.000 1.302 4 V N 1.464 121.386 119.914 0.014 0.000 2.962 4 V HA 1.032 5.152 4.120 -0.000 0.000 0.313 4 V C -0.108 175.997 176.094 0.018 0.000 1.099 4 V CA -0.466 61.845 62.300 0.018 0.000 0.971 4 V CB 2.467 34.299 31.823 0.016 0.000 1.028 4 V HN 0.636 nan 8.190 nan 0.000 0.430 5 T N 0.722 115.289 114.554 0.023 0.000 2.864 5 T HA 0.692 5.042 4.350 -0.000 0.000 0.289 5 T C 1.076 175.792 174.700 0.026 0.000 1.082 5 T CA 0.238 62.353 62.100 0.025 0.000 1.009 5 T CB 1.549 70.436 68.868 0.030 0.000 1.234 5 T HN 1.726 nan 8.240 nan 0.000 0.526 6 A N 0.264 123.100 122.820 0.027 0.000 1.969 6 A HA 0.290 4.610 4.320 -0.000 0.000 0.218 6 A C 2.510 180.115 177.584 0.034 0.000 1.169 6 A CA 1.696 53.749 52.037 0.027 0.000 0.635 6 A CB -1.493 17.522 19.000 0.025 0.000 0.810 6 A HN 1.158 nan 8.150 nan 0.000 0.445 7 A N -0.263 122.584 122.820 0.045 0.000 1.923 7 A HA -0.298 4.022 4.320 -0.000 0.000 0.222 7 A C 2.339 179.947 177.584 0.041 0.000 1.258 7 A CA 2.973 55.042 52.037 0.053 0.000 0.670 7 A CB -1.658 17.383 19.000 0.068 0.000 0.834 7 A HN 0.489 nan 8.150 nan 0.000 0.470 8 T N 0.306 114.882 114.554 0.036 0.000 2.708 8 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 8 T C 2.332 177.048 174.700 0.027 0.000 1.037 8 T CA 2.234 64.352 62.100 0.031 0.000 1.146 8 T CB -0.664 68.220 68.868 0.028 0.000 0.865 8 T HN 0.853 nan 8.240 nan 0.000 0.435 9 S N 2.180 117.895 115.700 0.025 0.000 2.368 9 S HA -0.046 4.424 4.470 -0.000 0.000 0.224 9 S C 2.037 176.650 174.600 0.021 0.000 1.029 9 S CA 0.691 58.904 58.200 0.022 0.000 0.988 9 S CB -0.906 62.307 63.200 0.021 0.000 0.838 9 S HN 0.218 nan 8.310 nan 0.000 0.462 10 L N 2.369 123.604 121.223 0.021 0.000 2.021 10 L HA -0.095 4.245 4.340 -0.000 0.000 0.215 10 L C 2.773 179.650 176.870 0.013 0.000 1.074 10 L CA 2.194 57.043 54.840 0.014 0.000 0.760 10 L CB -0.877 41.193 42.059 0.017 0.000 0.889 10 L HN 0.414 nan 8.230 nan 0.000 0.433 11 R N -1.209 119.303 120.500 0.020 0.000 2.075 11 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 11 R C 2.326 178.639 176.300 0.023 0.000 1.126 11 R CA 1.069 57.182 56.100 0.021 0.000 0.963 11 R CB -0.124 30.194 30.300 0.028 0.000 0.858 11 R HN 0.292 nan 8.270 nan 0.000 0.435 12 R N 0.275 120.789 120.500 0.023 0.000 2.092 12 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 12 R C 2.226 178.540 176.300 0.024 0.000 1.119 12 R CA 1.311 57.425 56.100 0.024 0.000 0.970 12 R CB -0.721 29.593 30.300 0.023 0.000 0.864 12 R HN 0.321 nan 8.270 nan 0.000 0.440 13 A N 1.431 124.264 122.820 0.022 0.000 1.933 13 A HA -0.085 4.234 4.320 -0.000 0.000 0.218 13 A C 2.288 179.885 177.584 0.023 0.000 1.175 13 A CA 1.055 53.106 52.037 0.023 0.000 0.628 13 A CB -0.518 18.493 19.000 0.019 0.000 0.814 13 A HN 0.189 nan 8.150 nan 0.000 0.444 14 L N -1.029 120.202 121.223 0.014 0.000 2.376 14 L HA -0.089 4.251 4.340 -0.000 0.000 0.219 14 L C 2.179 179.063 176.870 0.022 0.000 1.133 14 L CA 0.887 55.732 54.840 0.008 0.000 0.816 14 L CB -0.268 41.784 42.059 -0.011 0.000 0.933 14 L HN 0.466 nan 8.230 nan 0.000 0.449 15 E N -0.693 119.524 120.200 0.028 0.000 2.385 15 E HA -0.041 4.309 4.350 -0.000 0.000 0.194 15 E C 0.547 177.167 176.600 0.034 0.000 1.013 15 E CA -0.156 56.264 56.400 0.035 0.000 0.866 15 E CB 0.275 29.995 29.700 0.034 0.000 0.832 15 E HN 0.201 nan 8.360 nan 0.000 0.500 16 N N 1.206 119.926 118.700 0.033 0.000 2.406 16 N HA 0.046 4.786 4.740 -0.000 0.000 0.251 16 N C -2.080 173.454 175.510 0.040 0.000 1.069 16 N CA -1.980 51.091 53.050 0.035 0.000 0.947 16 N CB 1.240 39.748 38.487 0.035 0.000 1.111 16 N HN -0.179 nan 8.380 nan 0.000 0.497 17 P HA -0.028 nan 4.420 nan 0.000 0.225 17 P C 0.002 177.331 177.300 0.047 0.000 1.148 17 P CA 0.987 64.111 63.100 0.039 0.000 0.779 17 P CB 0.456 32.174 31.700 0.030 0.000 0.780 18 D N -1.430 118.999 120.400 0.048 0.000 2.346 18 D HA -0.003 4.637 4.640 -0.000 0.000 0.206 18 D C 0.787 177.138 176.300 0.085 0.000 1.001 18 D CA 0.553 54.585 54.000 0.053 0.000 0.871 18 D CB -0.224 40.599 40.800 0.039 0.000 0.943 18 D HN 0.170 nan 8.370 nan 0.000 0.518 19 S N 0.274 116.028 115.700 0.090 0.000 2.545 19 S HA 0.358 4.828 4.470 -0.000 0.000 0.275 19 S C -0.537 174.173 174.600 0.183 0.000 1.299 19 S CA -0.697 57.570 58.200 0.112 0.000 1.048 19 S CB 0.578 63.819 63.200 0.069 0.000 0.938 19 S HN 0.020 nan 8.310 nan 0.000 0.496 20 F N 4.122 124.086 119.950 0.024 0.000 2.539 20 F HA 0.651 5.178 4.527 -0.000 0.000 0.318 20 F C -1.472 174.348 175.800 0.032 0.000 1.135 20 F CA -1.506 56.510 58.000 0.026 0.000 0.915 20 F CB 1.099 40.122 39.000 0.038 0.000 1.176 20 F HN 0.512 nan 8.300 nan 0.000 0.440 21 I N 6.697 126.910 120.570 -0.596 0.000 2.304 21 I HA 0.340 4.510 4.170 -0.000 0.000 0.291 21 I C -0.686 175.013 176.117 -0.697 0.000 1.018 21 I CA -0.492 60.524 61.300 -0.473 0.000 1.260 21 I CB 1.332 39.175 38.000 -0.263 0.000 1.390 21 I HN 0.320 nan 8.210 nan 0.000 0.475 22 V N 6.412 126.129 119.914 -0.328 0.000 2.328 22 V HA 0.739 4.859 4.120 -0.000 0.000 0.278 22 V C 0.187 176.281 176.094 -0.002 0.000 1.021 22 V CA -0.608 61.624 62.300 -0.112 0.000 0.838 22 V CB 1.176 33.111 31.823 0.187 0.000 0.999 22 V HN 0.801 nan 8.190 nan 0.000 0.447 23 A N 8.089 130.878 122.820 -0.051 0.000 2.409 23 A HA 0.771 5.091 4.320 -0.000 0.000 0.300 23 A C -2.618 174.976 177.584 0.017 0.000 1.273 23 A CA -1.649 50.370 52.037 -0.031 0.000 0.774 23 A CB 0.988 19.976 19.000 -0.021 0.000 1.144 23 A HN 0.564 nan 8.150 nan 0.000 0.472 24 P HA 0.158 nan 4.420 nan 0.000 0.271 24 P C 0.467 177.790 177.300 0.038 0.000 1.216 24 P CA 0.422 63.440 63.100 -0.136 0.000 0.771 24 P CB 1.146 32.460 31.700 -0.643 0.000 0.864 25 G N 2.494 111.392 108.800 0.163 0.000 2.358 25 G HA2 0.461 4.421 3.960 -0.000 0.000 0.273 25 G HA3 0.461 4.421 3.960 -0.000 0.000 0.273 25 G C 0.039 175.000 174.900 0.102 0.000 1.215 25 G CA -0.355 44.884 45.100 0.233 0.000 0.910 25 G HN 0.494 nan 8.290 nan 0.000 0.467 26 V N 1.309 121.243 119.914 0.034 0.000 3.046 26 V HA 0.816 4.936 4.120 -0.000 0.000 0.316 26 V C 0.053 176.151 176.094 0.008 0.000 1.104 26 V CA -1.009 61.283 62.300 -0.013 0.000 1.006 26 V CB 1.714 33.479 31.823 -0.096 0.000 1.058 26 V HN 0.965 nan 8.190 nan 0.000 0.440 27 Y N -0.239 119.999 120.300 -0.104 0.000 2.795 27 Y HA 0.611 5.161 4.550 -0.000 0.000 0.274 27 Y C -0.248 175.596 175.900 -0.093 0.000 1.035 27 Y CA -0.070 57.964 58.100 -0.110 0.000 1.252 27 Y CB 0.144 38.535 38.460 -0.114 0.000 1.399 27 Y HN 0.798 nan 8.280 nan 0.000 0.579 28 D N -0.573 119.528 120.400 -0.499 0.000 2.946 28 D HA 0.283 4.923 4.640 -0.000 0.000 0.337 28 D C 1.123 177.262 176.300 -0.268 0.000 1.332 28 D CA -0.162 53.636 54.000 -0.337 0.000 0.935 28 D CB 0.696 41.313 40.800 -0.305 0.000 1.440 28 D HN 0.035 nan 8.370 nan 0.000 0.540 29 G N -0.140 108.548 108.800 -0.186 0.000 2.402 29 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.216 29 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.216 29 G C 1.522 176.342 174.900 -0.132 0.000 1.162 29 G CA 0.563 45.586 45.100 -0.129 0.000 0.777 29 G HN 0.354 nan 8.290 nan 0.000 0.539 30 L N 1.387 122.517 121.223 -0.154 0.000 2.017 30 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 30 L C 3.347 180.123 176.870 -0.156 0.000 1.073 30 L CA 2.044 56.806 54.840 -0.128 0.000 0.745 30 L CB -0.366 41.620 42.059 -0.120 0.000 0.894 30 L HN 0.474 nan 8.230 nan 0.000 0.432 31 S N -0.620 114.908 115.700 -0.287 0.000 2.402 31 S HA -0.091 4.379 4.470 -0.000 0.000 0.229 31 S C 2.007 176.510 174.600 -0.161 0.000 1.021 31 S CA 0.748 58.788 58.200 -0.267 0.000 0.974 31 S CB -0.285 62.610 63.200 -0.508 0.000 0.800 31 S HN 0.414 nan 8.310 nan 0.000 0.484 32 A N 2.536 125.260 122.820 -0.159 0.000 1.929 32 A HA 0.064 4.384 4.320 -0.000 0.000 0.216 32 A C 2.383 179.944 177.584 -0.038 0.000 1.176 32 A CA 0.718 52.703 52.037 -0.086 0.000 0.628 32 A CB -0.430 18.516 19.000 -0.089 0.000 0.816 32 A HN 0.368 nan 8.150 nan 0.000 0.444 33 R N -0.191 120.282 120.500 -0.046 0.000 2.080 33 R HA -0.109 4.231 4.340 -0.000 0.000 0.236 33 R C 2.146 178.448 176.300 0.003 0.000 1.137 33 R CA 1.591 57.680 56.100 -0.017 0.000 0.943 33 R CB -1.288 29.000 30.300 -0.020 0.000 0.846 33 R HN 0.416 nan 8.270 nan 0.000 0.431 34 V N 1.383 121.294 119.914 -0.005 0.000 2.287 34 V HA -0.254 3.865 4.120 -0.000 0.000 0.248 34 V C 2.605 178.743 176.094 0.073 0.000 1.053 34 V CA 1.976 64.288 62.300 0.021 0.000 1.027 34 V CB -0.967 30.861 31.823 0.009 0.000 0.646 34 V HN 0.357 nan 8.190 nan 0.000 0.447 35 A N -0.307 122.568 122.820 0.092 0.000 1.877 35 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 35 A C 2.126 179.893 177.584 0.306 0.000 1.186 35 A CA 1.737 53.906 52.037 0.219 0.000 0.620 35 A CB -0.611 18.443 19.000 0.090 0.000 0.822 35 A HN 0.393 nan 8.150 nan 0.000 0.443 36 L N 0.789 122.107 121.223 0.158 0.000 2.079 36 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 36 L C 2.862 179.768 176.870 0.060 0.000 1.081 36 L CA 2.444 57.351 54.840 0.112 0.000 0.752 36 L CB -0.944 41.150 42.059 0.057 0.000 0.896 36 L HN 0.617 nan 8.230 nan 0.000 0.433 37 S N -1.608 114.118 115.700 0.043 0.000 2.522 37 S HA 0.073 4.543 4.470 -0.000 0.000 0.227 37 S C 1.807 176.399 174.600 -0.014 0.000 0.986 37 S CA 0.453 58.659 58.200 0.010 0.000 0.929 37 S CB -0.217 62.988 63.200 0.008 0.000 0.769 37 S HN 0.273 nan 8.310 nan 0.000 0.529 38 A N 0.720 123.537 122.820 -0.005 0.000 2.251 38 A HA 0.591 4.910 4.320 -0.000 0.000 0.209 38 A C 1.641 179.056 177.584 -0.283 0.000 1.187 38 A CA 0.411 52.390 52.037 -0.096 0.000 0.823 38 A CB -0.882 18.107 19.000 -0.019 0.000 0.846 38 A HN 1.505 nan 8.150 nan 0.000 0.486 39 G N -1.774 106.904 108.800 -0.204 0.000 2.138 39 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.193 39 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.193 39 G C -0.062 174.693 174.900 -0.242 0.000 0.998 39 G CA -0.239 44.733 45.100 -0.214 0.000 0.668 39 G HN 0.280 nan 8.290 nan 0.000 0.516 40 F N 0.879 120.833 119.950 0.006 0.000 2.518 40 F HA 0.390 4.917 4.527 -0.000 0.000 0.359 40 F C 1.244 177.051 175.800 0.012 0.000 1.118 40 F CA 0.071 58.080 58.000 0.014 0.000 1.287 40 F CB 0.741 39.754 39.000 0.022 0.000 1.132 40 F HN -0.071 nan 8.300 nan 0.000 0.587 41 D N 1.445 121.961 120.400 0.193 0.000 2.369 41 D HA 0.340 4.980 4.640 -0.000 0.000 0.211 41 D C 0.059 176.416 176.300 0.094 0.000 1.077 41 D CA 0.358 54.421 54.000 0.105 0.000 0.842 41 D CB 0.547 41.388 40.800 0.069 0.000 0.947 41 D HN 0.474 nan 8.370 nan 0.000 0.509 42 A N -0.033 122.860 122.820 0.122 0.000 2.609 42 A HA 0.749 5.068 4.320 -0.000 0.000 0.291 42 A C -1.687 175.934 177.584 0.063 0.000 1.096 42 A CA -0.563 51.515 52.037 0.069 0.000 0.684 42 A CB 1.199 20.216 19.000 0.027 0.000 1.282 42 A HN 0.050 nan 8.150 nan 0.000 0.412 43 L N 0.402 121.653 121.223 0.046 0.000 2.422 43 L HA 0.513 4.853 4.340 -0.000 0.000 0.264 43 L C -1.475 175.452 176.870 0.095 0.000 0.984 43 L CA -0.624 54.239 54.840 0.038 0.000 0.819 43 L CB 2.361 44.426 42.059 0.010 0.000 1.330 43 L HN 0.799 nan 8.230 nan 0.000 0.410 44 Y N 3.350 123.632 120.300 -0.031 0.000 2.334 44 Y HA 0.453 5.003 4.550 -0.000 0.000 0.336 44 Y C -0.175 175.743 175.900 0.031 0.000 0.960 44 Y CA -0.913 57.190 58.100 0.004 0.000 1.164 44 Y CB 1.576 40.030 38.460 -0.011 0.000 1.155 44 Y HN 0.567 nan 8.280 nan 0.000 0.478 45 M N 7.082 126.356 119.600 -0.544 0.000 2.341 45 M HA 0.086 4.566 4.480 -0.000 0.000 0.336 45 M C 0.050 175.861 176.300 -0.815 0.000 1.489 45 M CA 0.208 55.201 55.300 -0.512 0.000 1.278 45 M CB 0.053 32.489 32.600 -0.274 0.000 1.657 45 M HN 0.867 nan 8.290 nan 0.000 0.455 46 T N 3.297 117.551 114.554 -0.501 0.000 2.870 46 T HA 0.242 4.592 4.350 -0.000 0.000 0.300 46 T C 1.310 175.971 174.700 -0.064 0.000 0.989 46 T CA 0.357 62.333 62.100 -0.207 0.000 1.139 46 T CB 0.938 69.832 68.868 0.043 0.000 0.920 46 T HN 0.866 nan 8.240 nan 0.000 0.537 47 G N 3.259 112.081 108.800 0.038 0.000 2.422 47 G HA2 0.010 3.970 3.960 -0.000 0.000 0.218 47 G HA3 0.010 3.970 3.960 -0.000 0.000 0.218 47 G C 1.736 176.691 174.900 0.091 0.000 1.140 47 G CA 0.714 45.866 45.100 0.087 0.000 0.775 47 G HN 0.951 nan 8.290 nan 0.000 0.545 48 A N 0.916 123.798 122.820 0.104 0.000 1.898 48 A HA 0.197 4.517 4.320 -0.000 0.000 0.216 48 A C 2.681 180.260 177.584 -0.008 0.000 1.181 48 A CA 2.014 54.102 52.037 0.085 0.000 0.620 48 A CB -0.995 18.099 19.000 0.155 0.000 0.819 48 A HN 0.463 nan 8.150 nan 0.000 0.442 49 G N -1.009 107.742 108.800 -0.081 0.000 2.404 49 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.215 49 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.215 49 G C 1.765 176.610 174.900 -0.090 0.000 1.174 49 G CA 1.940 46.895 45.100 -0.242 0.000 0.780 49 G HN 0.616 nan 8.290 nan 0.000 0.537 50 T N 0.348 114.920 114.554 0.029 0.000 2.881 50 T HA 0.135 4.485 4.350 -0.000 0.000 0.270 50 T C 2.535 177.252 174.700 0.028 0.000 1.068 50 T CA 1.935 64.063 62.100 0.048 0.000 1.131 50 T CB -0.329 68.558 68.868 0.031 0.000 0.871 50 T HN 0.304 nan 8.240 nan 0.000 0.479 51 A N 1.058 123.911 122.820 0.056 0.000 1.898 51 A HA 0.389 4.709 4.320 -0.000 0.000 0.216 51 A C 2.810 180.436 177.584 0.070 0.000 1.181 51 A CA 1.754 53.858 52.037 0.111 0.000 0.620 51 A CB -1.333 17.732 19.000 0.108 0.000 0.819 51 A HN 0.753 nan 8.150 nan 0.000 0.442 52 A N -1.134 121.680 122.820 -0.010 0.000 1.898 52 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 52 A C 2.484 180.045 177.584 -0.038 0.000 1.181 52 A CA 2.118 54.127 52.037 -0.046 0.000 0.620 52 A CB -0.804 18.109 19.000 -0.145 0.000 0.819 52 A HN 0.496 nan 8.150 nan 0.000 0.442 53 S N -0.810 114.866 115.700 -0.040 0.000 2.348 53 S HA -0.095 4.375 4.470 -0.000 0.000 0.219 53 S C 2.051 176.643 174.600 -0.013 0.000 1.033 53 S CA 1.536 59.753 58.200 0.029 0.000 0.974 53 S CB -0.573 62.753 63.200 0.211 0.000 0.868 53 S HN 0.932 nan 8.310 nan 0.000 0.459 54 V N -0.076 119.788 119.914 -0.084 0.000 2.809 54 V HA 0.058 4.178 4.120 -0.000 0.000 0.256 54 V C 1.393 177.268 176.094 -0.365 0.000 1.080 54 V CA 1.796 63.950 62.300 -0.244 0.000 1.102 54 V CB -0.661 30.959 31.823 -0.337 0.000 0.705 54 V HN 0.633 nan 8.190 nan 0.000 0.475 55 H N -0.071 119.007 119.070 0.013 0.000 3.360 55 H HA 0.368 4.924 4.556 -0.000 0.000 0.262 55 H C 1.846 177.178 175.328 0.007 0.000 1.149 55 H CA 0.296 56.350 56.048 0.010 0.000 1.181 55 H CB 0.707 30.476 29.762 0.012 0.000 1.564 55 H HN 0.565 nan 8.280 nan 0.000 0.565 56 G N 2.149 111.004 108.800 0.092 0.000 2.305 56 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.287 56 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.287 56 G C -0.076 174.858 174.900 0.058 0.000 1.036 56 G CA 0.300 45.433 45.100 0.055 0.000 0.887 56 G HN 0.237 nan 8.290 nan 0.000 0.505 57 Q N -0.944 118.901 119.800 0.075 0.000 2.372 57 Q HA 0.724 5.064 4.340 -0.000 0.000 0.273 57 Q C 0.477 176.509 176.000 0.052 0.000 1.078 57 Q CA -0.086 55.753 55.803 0.060 0.000 0.806 57 Q CB 1.986 30.761 28.738 0.063 0.000 1.332 57 Q HN 0.861 nan 8.270 nan 0.000 0.435 58 A N 1.279 124.124 122.820 0.042 0.000 2.536 58 A HA -0.066 4.254 4.320 -0.000 0.000 0.234 58 A C 0.219 177.836 177.584 0.056 0.000 1.076 58 A CA 0.127 52.193 52.037 0.047 0.000 0.769 58 A CB -0.012 19.012 19.000 0.041 0.000 1.020 58 A HN 0.653 nan 8.150 nan 0.000 0.508 59 D N 0.888 121.328 120.400 0.067 0.000 2.541 59 D HA 0.240 4.880 4.640 -0.000 0.000 0.231 59 D C 0.512 176.848 176.300 0.060 0.000 1.163 59 D CA 0.438 54.483 54.000 0.075 0.000 1.077 59 D CB -0.518 40.339 40.800 0.095 0.000 1.110 59 D HN 0.421 nan 8.370 nan 0.000 0.499 60 L N 0.995 122.247 121.223 0.048 0.000 2.664 60 L HA 0.294 4.634 4.340 -0.000 0.000 0.233 60 L C 1.526 178.412 176.870 0.027 0.000 1.113 60 L CA 0.134 54.993 54.840 0.030 0.000 0.896 60 L CB 0.321 42.391 42.059 0.018 0.000 1.163 60 L HN 0.522 nan 8.230 nan 0.000 0.497 61 G N 0.631 109.456 108.800 0.040 0.000 2.140 61 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.211 61 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.211 61 G C 0.476 175.398 174.900 0.037 0.000 1.013 61 G CA 0.143 45.269 45.100 0.044 0.000 0.705 61 G HN 0.309 nan 8.290 nan 0.000 0.508 62 I N -0.104 120.478 120.570 0.020 0.000 3.645 62 I HA 0.134 4.304 4.170 -0.000 0.000 0.300 62 I C 1.506 177.580 176.117 -0.071 0.000 1.260 62 I CA 0.027 61.293 61.300 -0.056 0.000 1.365 62 I CB 0.360 38.298 38.000 -0.104 0.000 1.077 62 I HN 0.325 nan 8.210 nan 0.000 0.439 63 C N 1.886 121.236 119.300 0.084 0.000 2.593 63 C HA 0.324 4.784 4.460 -0.000 0.000 0.409 63 C C 1.312 176.387 174.990 0.142 0.000 1.304 63 C CA -0.603 58.524 59.018 0.181 0.000 2.007 63 C CB -0.069 27.806 27.740 0.226 0.000 2.614 63 C HN 0.437 nan 8.230 nan 0.000 0.585 64 T N 1.211 115.808 114.554 0.072 0.000 2.862 64 T HA 0.297 4.647 4.350 -0.000 0.000 0.276 64 T C 1.072 175.570 174.700 -0.337 0.000 0.974 64 T CA -0.716 61.355 62.100 -0.049 0.000 0.966 64 T CB 0.502 69.349 68.868 -0.036 0.000 1.072 64 T HN 0.425 nan 8.240 nan 0.000 0.538 65 L N 1.535 122.388 121.223 -0.617 0.000 2.043 65 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 65 L C 2.017 178.684 176.870 -0.337 0.000 1.075 65 L CA 2.033 56.382 54.840 -0.817 0.000 0.752 65 L CB -1.694 40.022 42.059 -0.571 0.000 0.891 65 L HN 0.758 nan 8.230 nan 0.000 0.432 66 N N -0.053 118.535 118.700 -0.187 0.000 2.069 66 N HA -0.190 4.550 4.740 -0.000 0.000 0.191 66 N C 1.454 176.922 175.510 -0.070 0.000 1.031 66 N CA 1.711 54.704 53.050 -0.095 0.000 0.852 66 N CB -0.465 37.990 38.487 -0.054 0.000 1.018 66 N HN 0.460 nan 8.380 nan 0.000 0.423 67 D N 0.307 120.679 120.400 -0.046 0.000 2.084 67 D HA -0.099 4.541 4.640 -0.000 0.000 0.194 67 D C 1.963 178.241 176.300 -0.037 0.000 0.990 67 D CA 0.955 54.944 54.000 -0.019 0.000 0.826 67 D CB -0.265 40.590 40.800 0.092 0.000 0.971 67 D HN 0.187 nan 8.370 nan 0.000 0.453 68 M N 0.413 119.996 119.600 -0.029 0.000 2.080 68 M HA -0.122 4.358 4.480 -0.000 0.000 0.260 68 M C 2.220 178.516 176.300 -0.007 0.000 1.068 68 M CA 1.023 56.336 55.300 0.023 0.000 1.109 68 M CB -0.785 31.877 32.600 0.103 0.000 1.342 68 M HN 0.031 nan 8.290 nan 0.000 0.405 69 R N 0.546 121.054 120.500 0.014 0.000 2.073 69 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 69 R C 2.023 178.250 176.300 -0.122 0.000 1.134 69 R CA 1.803 57.886 56.100 -0.028 0.000 0.952 69 R CB -0.389 29.940 30.300 0.048 0.000 0.850 69 R HN 0.339 nan 8.270 nan 0.000 0.433 70 A N 1.130 123.898 122.820 -0.086 0.000 1.902 70 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 70 A C 1.971 179.493 177.584 -0.104 0.000 1.181 70 A CA 1.752 53.737 52.037 -0.086 0.000 0.623 70 A CB -0.669 18.290 19.000 -0.069 0.000 0.818 70 A HN 0.432 nan 8.150 nan 0.000 0.443 71 N N 0.111 118.747 118.700 -0.107 0.000 2.106 71 N HA -0.036 4.704 4.740 -0.000 0.000 0.188 71 N C 1.830 177.251 175.510 -0.148 0.000 1.029 71 N CA 1.741 54.725 53.050 -0.111 0.000 0.848 71 N CB -0.451 37.985 38.487 -0.086 0.000 1.007 71 N HN 0.343 nan 8.380 nan 0.000 0.423 72 A N 0.547 123.239 122.820 -0.214 0.000 1.908 72 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 72 A C 2.146 179.586 177.584 -0.240 0.000 1.181 72 A CA 2.014 53.868 52.037 -0.305 0.000 0.627 72 A CB -0.795 17.814 19.000 -0.651 0.000 0.818 72 A HN 0.602 nan 8.150 nan 0.000 0.445 73 E N -0.313 119.763 120.200 -0.206 0.000 2.072 73 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 73 E C 2.026 178.565 176.600 -0.102 0.000 0.985 73 E CA 1.717 58.032 56.400 -0.142 0.000 0.801 73 E CB -0.302 29.331 29.700 -0.112 0.000 0.750 73 E HN 0.693 nan 8.360 nan 0.000 0.452 74 M N 0.354 119.895 119.600 -0.098 0.000 2.086 74 M HA -0.079 4.401 4.480 -0.000 0.000 0.261 74 M C 1.991 178.244 176.300 -0.078 0.000 1.067 74 M CA 1.743 56.995 55.300 -0.080 0.000 1.116 74 M CB -0.706 31.848 32.600 -0.076 0.000 1.348 74 M HN 0.139 nan 8.290 nan 0.000 0.407 75 I N 0.692 121.205 120.570 -0.094 0.000 2.163 75 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 75 I C 2.192 178.267 176.117 -0.069 0.000 1.085 75 I CA 1.633 62.880 61.300 -0.088 0.000 1.347 75 I CB -0.758 37.178 38.000 -0.107 0.000 1.044 75 I HN 0.434 nan 8.210 nan 0.000 0.408 76 S N 0.647 116.301 115.700 -0.077 0.000 2.440 76 S HA -0.120 4.350 4.470 -0.000 0.000 0.238 76 S C 1.434 176.012 174.600 -0.037 0.000 1.010 76 S CA 1.095 59.262 58.200 -0.054 0.000 0.972 76 S CB -0.281 62.883 63.200 -0.061 0.000 0.774 76 S HN 0.481 nan 8.310 nan 0.000 0.501 77 N N 0.081 118.755 118.700 -0.042 0.000 2.184 77 N HA 0.326 5.066 4.740 -0.000 0.000 0.206 77 N C 1.125 176.618 175.510 -0.028 0.000 1.151 77 N CA -0.007 53.024 53.050 -0.032 0.000 0.878 77 N CB 0.246 38.712 38.487 -0.035 0.000 1.014 77 N HN 0.327 nan 8.380 nan 0.000 0.512 78 I N 0.015 120.566 120.570 -0.031 0.000 2.142 78 I HA -0.149 4.021 4.170 -0.000 0.000 0.240 78 I C 0.883 176.992 176.117 -0.014 0.000 1.078 78 I CA 1.204 62.489 61.300 -0.024 0.000 1.343 78 I CB 0.118 38.100 38.000 -0.029 0.000 1.046 78 I HN -0.082 nan 8.210 nan 0.000 0.405 79 S N 0.086 115.780 115.700 -0.010 0.000 2.539 79 S HA 0.352 4.822 4.470 -0.000 0.000 0.235 79 S C -1.994 172.606 174.600 -0.001 0.000 1.326 79 S CA -1.429 56.771 58.200 -0.001 0.000 1.183 79 S CB 0.782 63.987 63.200 0.008 0.000 1.073 79 S HN -0.118 nan 8.310 nan 0.000 0.480 80 P HA 0.001 nan 4.420 nan 0.000 0.233 80 P C 1.183 178.487 177.300 0.006 0.000 1.167 80 P CA 0.475 63.574 63.100 -0.002 0.000 0.770 80 P CB 0.087 31.785 31.700 -0.003 0.000 0.837 81 S N -2.923 112.782 115.700 0.008 0.000 2.524 81 S HA 0.060 4.530 4.470 -0.000 0.000 0.216 81 S C 0.854 175.464 174.600 0.017 0.000 0.987 81 S CA 0.079 58.286 58.200 0.013 0.000 0.909 81 S CB -1.160 62.047 63.200 0.012 0.000 0.781 81 S HN -0.034 nan 8.310 nan 0.000 0.521 82 T N 5.366 119.931 114.554 0.018 0.000 2.728 82 T HA 0.430 4.779 4.350 -0.000 0.000 0.296 82 T C -2.863 171.852 174.700 0.024 0.000 0.940 82 T CA -1.319 60.797 62.100 0.026 0.000 1.013 82 T CB 1.096 69.983 68.868 0.032 0.000 0.912 82 T HN 0.195 nan 8.240 nan 0.000 0.484 83 P HA 0.199 nan 4.420 nan 0.000 0.267 83 P C -0.747 176.573 177.300 0.032 0.000 1.205 83 P CA -0.260 62.858 63.100 0.028 0.000 0.765 83 P CB 0.449 32.164 31.700 0.026 0.000 0.828 84 V N 5.771 125.705 119.914 0.032 0.000 2.459 84 V HA 0.372 4.492 4.120 -0.000 0.000 0.295 84 V C 0.380 176.517 176.094 0.070 0.000 1.029 84 V CA -0.529 61.790 62.300 0.031 0.000 0.874 84 V CB 1.502 33.317 31.823 -0.013 0.000 0.985 84 V HN 0.370 nan 8.190 nan 0.000 0.438 85 I N 4.313 124.954 120.570 0.118 0.000 2.339 85 I HA 0.699 4.869 4.170 -0.000 0.000 0.290 85 I C 0.292 176.549 176.117 0.234 0.000 0.994 85 I CA -0.230 61.203 61.300 0.221 0.000 1.191 85 I CB 1.633 39.794 38.000 0.268 0.000 1.343 85 I HN 0.675 nan 8.210 nan 0.000 0.458 86 A N 4.492 127.455 122.820 0.237 0.000 2.342 86 A HA 0.454 4.774 4.320 -0.000 0.000 0.323 86 A C -0.650 177.043 177.584 0.182 0.000 1.125 86 A CA -0.638 51.470 52.037 0.119 0.000 0.785 86 A CB 1.005 20.011 19.000 0.009 0.000 1.221 86 A HN 0.657 nan 8.150 nan 0.000 0.463 87 D N 1.619 122.020 120.400 0.002 0.000 2.493 87 D HA 0.323 4.963 4.640 -0.000 0.000 0.240 87 D C 0.656 176.995 176.300 0.065 0.000 1.142 87 D CA 1.343 55.250 54.000 -0.155 0.000 0.872 87 D CB 0.827 41.640 40.800 0.022 0.000 1.173 87 D HN 0.602 nan 8.370 nan 0.000 0.467 88 A N 3.720 126.508 122.820 -0.054 0.000 2.630 88 A HA 0.198 4.518 4.320 -0.000 0.000 0.287 88 A C 0.802 178.268 177.584 -0.197 0.000 1.040 88 A CA -0.016 52.037 52.037 0.027 0.000 0.971 88 A CB 0.186 19.171 19.000 -0.024 0.000 1.241 88 A HN 0.647 nan 8.150 nan 0.000 0.558 89 D N 0.135 120.442 120.400 -0.155 0.000 3.750 89 D HA -0.265 4.375 4.640 -0.000 0.000 0.149 89 D C 1.272 177.443 176.300 -0.215 0.000 0.867 89 D CA 2.872 56.750 54.000 -0.203 0.000 1.010 89 D CB -0.999 39.589 40.800 -0.353 0.000 0.462 89 D HN 0.726 nan 8.370 nan 0.000 0.436 90 T N -1.761 112.589 114.554 -0.340 0.000 3.145 90 T HA 0.456 4.806 4.350 -0.000 0.000 0.255 90 T C 1.298 175.856 174.700 -0.237 0.000 1.039 90 T CA 1.230 63.208 62.100 -0.203 0.000 0.928 90 T CB 0.329 69.119 68.868 -0.130 0.000 1.029 90 T HN 1.116 nan 8.240 nan 0.000 0.554 91 G N 1.222 109.763 108.800 -0.431 0.000 2.176 91 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.253 91 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.253 91 G C 0.452 175.291 174.900 -0.101 0.000 0.979 91 G CA 0.049 45.002 45.100 -0.245 0.000 0.641 91 G HN 0.781 nan 8.290 nan 0.000 0.530 92 Y N -1.785 118.486 120.300 -0.048 0.000 4.366 92 Y HA 0.028 4.578 4.550 -0.000 0.000 0.236 92 Y C 1.601 177.484 175.900 -0.028 0.000 1.142 92 Y CA 1.686 59.763 58.100 -0.040 0.000 2.024 92 Y CB -1.541 36.885 38.460 -0.057 0.000 1.621 92 Y HN 2.019 nan 8.280 nan 0.000 0.694 93 G N -1.523 107.302 108.800 0.041 0.000 2.332 93 G HA2 0.462 4.422 3.960 -0.000 0.000 0.265 93 G HA3 0.462 4.422 3.960 -0.000 0.000 0.265 93 G C 0.195 175.103 174.900 0.014 0.000 1.329 93 G CA -0.236 44.882 45.100 0.030 0.000 0.949 93 G HN 0.755 nan 8.290 nan 0.000 0.476 94 G N -0.201 108.608 108.800 0.014 0.000 2.486 94 G HA2 0.508 4.468 3.960 -0.000 0.000 0.272 94 G HA3 0.508 4.468 3.960 -0.000 0.000 0.272 94 G C -0.684 174.221 174.900 0.009 0.000 1.426 94 G CA 0.316 45.422 45.100 0.010 0.000 1.058 94 G HN 0.510 nan 8.290 nan 0.000 0.531 95 P HA -0.145 nan 4.420 nan 0.000 0.216 95 P C 2.091 179.396 177.300 0.007 0.000 1.157 95 P CA 0.778 63.881 63.100 0.006 0.000 0.880 95 P CB 0.060 31.762 31.700 0.003 0.000 0.791 96 I N -1.595 118.979 120.570 0.007 0.000 2.145 96 I HA -0.257 3.912 4.170 -0.000 0.000 0.244 96 I C 2.223 178.342 176.117 0.005 0.000 1.075 96 I CA 1.797 63.100 61.300 0.006 0.000 1.332 96 I CB -1.312 36.691 38.000 0.006 0.000 1.033 96 I HN 0.036 nan 8.210 nan 0.000 0.410 97 M N -0.871 118.736 119.600 0.011 0.000 2.236 97 M HA -0.062 4.418 4.480 -0.000 0.000 0.266 97 M C 2.423 178.728 176.300 0.007 0.000 1.070 97 M CA 0.961 56.272 55.300 0.018 0.000 1.137 97 M CB -0.690 31.939 32.600 0.048 0.000 1.378 97 M HN 0.055 nan 8.290 nan 0.000 0.426 98 V N 0.733 120.649 119.914 0.004 0.000 2.295 98 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 98 V C 2.720 178.805 176.094 -0.015 0.000 1.049 98 V CA 1.833 64.129 62.300 -0.006 0.000 1.024 98 V CB -1.369 30.464 31.823 0.016 0.000 0.648 98 V HN 0.456 nan 8.190 nan 0.000 0.447 99 A N 0.367 123.188 122.820 0.002 0.000 1.870 99 A HA -0.316 4.004 4.320 -0.000 0.000 0.219 99 A C 2.350 179.921 177.584 -0.022 0.000 1.224 99 A CA 2.476 54.515 52.037 0.003 0.000 0.650 99 A CB -0.731 18.274 19.000 0.008 0.000 0.836 99 A HN 0.487 nan 8.150 nan 0.000 0.454 100 R N -1.231 119.253 120.500 -0.027 0.000 2.113 100 R HA -0.157 4.183 4.340 -0.000 0.000 0.244 100 R C 2.349 178.599 176.300 -0.083 0.000 1.142 100 R CA 2.043 58.119 56.100 -0.040 0.000 0.953 100 R CB -1.297 28.985 30.300 -0.031 0.000 0.860 100 R HN 0.642 nan 8.270 nan 0.000 0.438 101 T N 0.522 114.993 114.554 -0.138 0.000 2.652 101 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 101 T C 1.934 176.364 174.700 -0.449 0.000 1.039 101 T CA 2.155 64.064 62.100 -0.318 0.000 1.153 101 T CB -0.454 68.200 68.868 -0.356 0.000 0.863 101 T HN 0.369 nan 8.240 nan 0.000 0.428 102 T N 2.106 116.446 114.554 -0.357 0.000 2.699 102 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 102 T C 1.965 176.645 174.700 -0.033 0.000 1.036 102 T CA 1.547 63.516 62.100 -0.218 0.000 1.147 102 T CB -0.354 68.570 68.868 0.094 0.000 0.862 102 T HN 0.569 nan 8.240 nan 0.000 0.446 103 E N 0.785 120.975 120.200 -0.016 0.000 2.107 103 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 103 E C 2.552 179.169 176.600 0.030 0.000 0.982 103 E CA 0.803 57.217 56.400 0.022 0.000 0.809 103 E CB -0.090 29.617 29.700 0.013 0.000 0.756 103 E HN 0.536 nan 8.360 nan 0.000 0.459 104 Q N -0.353 119.456 119.800 0.015 0.000 2.049 104 Q HA -0.145 4.195 4.340 -0.000 0.000 0.198 104 Q C 1.850 177.926 176.000 0.127 0.000 0.971 104 Q CA 1.041 56.873 55.803 0.049 0.000 0.833 104 Q CB -0.093 28.664 28.738 0.031 0.000 0.896 104 Q HN 0.316 nan 8.270 nan 0.000 0.434 105 Y N 0.869 121.095 120.300 -0.123 0.000 2.151 105 Y HA -0.246 4.304 4.550 -0.000 0.000 0.284 105 Y C 2.633 178.525 175.900 -0.014 0.000 1.166 105 Y CA 1.134 59.171 58.100 -0.105 0.000 1.163 105 Y CB -0.651 37.661 38.460 -0.247 0.000 0.974 105 Y HN 0.054 nan 8.280 nan 0.000 0.511 106 S N -0.209 115.584 115.700 0.155 0.000 2.343 106 S HA -0.193 4.277 4.470 -0.000 0.000 0.219 106 S C 2.089 176.732 174.600 0.072 0.000 1.033 106 S CA 1.321 59.594 58.200 0.123 0.000 1.014 106 S CB -0.288 62.980 63.200 0.114 0.000 0.915 106 S HN 0.417 nan 8.310 nan 0.000 0.435 107 R N 1.184 121.716 120.500 0.053 0.000 2.091 107 R HA -0.027 4.313 4.340 -0.000 0.000 0.238 107 R C 2.465 178.773 176.300 0.013 0.000 1.136 107 R CA 1.501 57.619 56.100 0.029 0.000 0.959 107 R CB -0.628 29.685 30.300 0.021 0.000 0.856 107 R HN 0.256 nan 8.270 nan 0.000 0.437 108 S N -0.620 115.084 115.700 0.006 0.000 2.465 108 S HA -0.048 4.422 4.470 -0.000 0.000 0.241 108 S C 1.310 175.891 174.600 -0.032 0.000 1.000 108 S CA 1.059 59.240 58.200 -0.031 0.000 0.964 108 S CB 0.047 63.198 63.200 -0.081 0.000 0.763 108 S HN 0.729 nan 8.310 nan 0.000 0.512 109 G N 0.643 109.442 108.800 -0.002 0.000 2.136 109 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.242 109 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.242 109 G C 0.112 175.016 174.900 0.007 0.000 0.989 109 G CA 0.057 45.161 45.100 0.006 0.000 0.682 109 G HN 0.432 nan 8.290 nan 0.000 0.522 110 V N 0.257 120.173 119.914 0.004 0.000 2.673 110 V HA 0.428 4.548 4.120 -0.000 0.000 0.303 110 V C 1.701 177.860 176.094 0.108 0.000 1.046 110 V CA 1.001 63.317 62.300 0.027 0.000 1.126 110 V CB 1.107 32.916 31.823 -0.025 0.000 0.934 110 V HN 0.877 nan 8.190 nan 0.000 0.487 111 A N 3.446 126.326 122.820 0.101 0.000 1.943 111 A HA 0.688 5.008 4.320 -0.000 0.000 0.213 111 A C 0.999 178.658 177.584 0.125 0.000 1.181 111 A CA 0.994 53.089 52.037 0.096 0.000 0.653 111 A CB 0.068 19.105 19.000 0.061 0.000 0.833 111 A HN 1.340 nan 8.150 nan 0.000 0.451 112 A N -1.338 121.586 122.820 0.173 0.000 2.612 112 A HA 0.686 5.006 4.320 -0.000 0.000 0.293 112 A C -1.013 176.767 177.584 0.326 0.000 1.075 112 A CA -0.343 51.791 52.037 0.162 0.000 0.680 112 A CB 0.573 19.618 19.000 0.075 0.000 1.279 112 A HN 1.274 nan 8.150 nan 0.000 0.411 113 F N -1.142 118.929 119.950 0.201 0.000 2.668 113 F HA 0.797 5.324 4.527 -0.000 0.000 0.309 113 F C -0.892 175.046 175.800 0.229 0.000 1.117 113 F CA -0.836 57.300 58.000 0.227 0.000 0.951 113 F CB 1.034 40.204 39.000 0.283 0.000 1.323 113 F HN 0.844 nan 8.300 nan 0.000 0.451 114 H N 1.051 120.343 119.070 0.369 0.000 2.539 114 H HA 0.751 5.307 4.556 -0.000 0.000 0.332 114 H C -1.313 174.166 175.328 0.252 0.000 1.031 114 H CA -1.111 55.083 56.048 0.244 0.000 1.206 114 H CB 1.269 31.218 29.762 0.313 0.000 1.446 114 H HN 0.777 nan 8.280 nan 0.000 0.496 115 I N 3.814 124.559 120.570 0.291 0.000 2.385 115 I HA 0.229 4.399 4.170 -0.000 0.000 0.294 115 I C 0.451 176.713 176.117 0.242 0.000 0.988 115 I CA -0.755 60.678 61.300 0.222 0.000 1.265 115 I CB 1.409 39.524 38.000 0.191 0.000 1.388 115 I HN 0.798 nan 8.210 nan 0.000 0.480 116 E N 4.611 124.901 120.200 0.150 0.000 2.285 116 E HA 0.277 4.627 4.350 -0.000 0.000 0.254 116 E C -0.886 175.737 176.600 0.038 0.000 1.011 116 E CA -0.648 55.785 56.400 0.055 0.000 0.873 116 E CB 1.318 30.983 29.700 -0.058 0.000 1.229 116 E HN 0.638 nan 8.360 nan 0.000 0.422 117 D N -0.357 119.908 120.400 -0.226 0.000 2.424 117 D HA 0.037 4.677 4.640 -0.000 0.000 0.220 117 D C -0.257 175.935 176.300 -0.180 0.000 1.150 117 D CA -0.253 53.555 54.000 -0.319 0.000 0.831 117 D CB 0.107 40.320 40.800 -0.978 0.000 0.981 117 D HN 0.302 nan 8.370 nan 0.000 0.500 118 Q N 0.550 120.277 119.800 -0.122 0.000 2.293 118 Q HA 0.304 4.644 4.340 -0.000 0.000 0.251 118 Q C 0.046 176.015 176.000 -0.051 0.000 0.930 118 Q CA -0.767 54.981 55.803 -0.091 0.000 0.893 118 Q CB 2.402 31.091 28.738 -0.082 0.000 1.215 118 Q HN -0.018 nan 8.270 nan 0.000 0.425 119 V N 2.821 122.710 119.914 -0.040 0.000 2.931 119 V HA -0.236 3.884 4.120 -0.000 0.000 0.290 119 V C 0.606 176.684 176.094 -0.026 0.000 1.315 119 V CA 1.164 63.449 62.300 -0.024 0.000 1.393 119 V CB 0.341 32.153 31.823 -0.018 0.000 0.887 119 V HN 0.776 nan 8.190 nan 0.000 0.520 132 L N 4.518 125.707 121.223 -0.057 0.000 2.341 132 L HA 0.901 5.241 4.340 -0.000 0.000 0.267 132 L C 0.321 177.161 176.870 -0.050 0.000 1.009 132 L CA -1.068 53.712 54.840 -0.100 0.000 0.819 132 L CB 1.595 43.525 42.059 -0.215 0.000 1.323 132 L HN 0.838 nan 8.230 nan 0.000 0.425 133 V N 1.295 121.176 119.914 -0.055 0.000 2.997 133 V HA 0.334 4.454 4.120 -0.000 0.000 0.311 133 V C -0.538 175.568 176.094 0.019 0.000 1.066 133 V CA -0.595 61.703 62.300 -0.002 0.000 1.039 133 V CB 1.837 33.672 31.823 0.020 0.000 1.081 133 V HN 0.974 nan 8.190 nan 0.000 0.467 134 D N 2.026 122.456 120.400 0.050 0.000 2.357 134 D HA 0.061 4.701 4.640 -0.000 0.000 0.242 134 D C 0.990 177.346 176.300 0.093 0.000 1.153 134 D CA 0.216 54.258 54.000 0.069 0.000 0.918 134 D CB 1.029 41.864 40.800 0.057 0.000 1.181 134 D HN 0.508 nan 8.370 nan 0.000 0.435 135 T N 0.537 115.152 114.554 0.101 0.000 2.635 135 T HA -0.244 4.106 4.350 -0.000 0.000 0.267 135 T C 1.245 176.022 174.700 0.128 0.000 1.040 135 T CA 1.923 64.111 62.100 0.146 0.000 1.156 135 T CB -0.503 68.430 68.868 0.108 0.000 0.863 135 T HN 0.648 nan 8.240 nan 0.000 0.430 136 D N 0.715 121.158 120.400 0.072 0.000 2.126 136 D HA -0.138 4.502 4.640 -0.000 0.000 0.190 136 D C 2.183 178.510 176.300 0.045 0.000 1.001 136 D CA 1.819 55.845 54.000 0.043 0.000 0.841 136 D CB -0.474 40.343 40.800 0.028 0.000 0.949 136 D HN 0.346 nan 8.370 nan 0.000 0.446 137 T N -1.078 113.515 114.554 0.065 0.000 2.821 137 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 137 T C 1.616 176.370 174.700 0.091 0.000 1.046 137 T CA 1.218 63.355 62.100 0.062 0.000 1.139 137 T CB -0.613 68.291 68.868 0.060 0.000 0.871 137 T HN 0.282 nan 8.240 nan 0.000 0.454 138 Y N 2.014 122.310 120.300 -0.006 0.000 2.181 138 Y HA -0.101 4.449 4.550 -0.000 0.000 0.288 138 Y C 2.193 178.094 175.900 0.000 0.000 1.146 138 Y CA 0.541 58.637 58.100 -0.007 0.000 1.164 138 Y CB -0.629 37.822 38.460 -0.015 0.000 0.982 138 Y HN -0.001 nan 8.280 nan 0.000 0.515 139 V N -0.772 119.027 119.914 -0.192 0.000 2.667 139 V HA -0.234 3.886 4.120 -0.000 0.000 0.252 139 V C 2.278 178.272 176.094 -0.167 0.000 1.065 139 V CA 2.132 64.279 62.300 -0.255 0.000 1.083 139 V CB -0.980 30.778 31.823 -0.109 0.000 0.692 139 V HN 0.424 nan 8.190 nan 0.000 0.468 140 T N -0.123 114.378 114.554 -0.089 0.000 2.788 140 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 140 T C 2.104 176.770 174.700 -0.057 0.000 1.044 140 T CA 1.522 63.590 62.100 -0.053 0.000 1.139 140 T CB -0.163 68.694 68.868 -0.019 0.000 0.867 140 T HN 0.469 nan 8.240 nan 0.000 0.454 141 R N 0.458 120.914 120.500 -0.074 0.000 2.075 141 R HA 0.016 4.356 4.340 -0.000 0.000 0.232 141 R C 2.567 178.825 176.300 -0.069 0.000 1.126 141 R CA 1.524 57.594 56.100 -0.051 0.000 0.963 141 R CB -0.525 29.762 30.300 -0.021 0.000 0.858 141 R HN 0.523 nan 8.270 nan 0.000 0.435 142 I N -0.670 119.795 120.570 -0.176 0.000 2.353 142 I HA -0.120 4.050 4.170 -0.000 0.000 0.248 142 I C 2.326 178.397 176.117 -0.078 0.000 1.119 142 I CA 1.325 62.538 61.300 -0.145 0.000 1.417 142 I CB -0.175 37.669 38.000 -0.260 0.000 1.078 142 I HN -0.112 nan 8.210 nan 0.000 0.421 143 R N 1.078 121.527 120.500 -0.085 0.000 2.096 143 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 143 R C 2.318 178.609 176.300 -0.015 0.000 1.127 143 R CA 1.431 57.503 56.100 -0.046 0.000 0.968 143 R CB -0.409 29.862 30.300 -0.049 0.000 0.861 143 R HN 0.577 nan 8.270 nan 0.000 0.440 144 A N 0.182 122.995 122.820 -0.011 0.000 2.015 144 A HA -0.059 4.260 4.320 -0.000 0.000 0.219 144 A C 2.197 179.803 177.584 0.038 0.000 1.163 144 A CA 1.543 53.586 52.037 0.010 0.000 0.646 144 A CB -0.494 18.511 19.000 0.008 0.000 0.806 144 A HN 0.506 nan 8.150 nan 0.000 0.448 145 A N -0.568 122.288 122.820 0.059 0.000 1.874 145 A HA 0.113 4.433 4.320 -0.000 0.000 0.214 145 A C 2.174 179.819 177.584 0.103 0.000 1.189 145 A CA 1.431 53.545 52.037 0.128 0.000 0.615 145 A CB -0.849 18.267 19.000 0.193 0.000 0.830 145 A HN 0.345 nan 8.150 nan 0.000 0.443 146 V N 0.347 120.291 119.914 0.049 0.000 2.287 146 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 146 V C 2.601 178.718 176.094 0.038 0.000 1.053 146 V CA 2.336 64.658 62.300 0.036 0.000 1.027 146 V CB -1.046 30.784 31.823 0.012 0.000 0.646 146 V HN 0.633 nan 8.190 nan 0.000 0.447 147 Q N -0.389 119.428 119.800 0.029 0.000 2.172 147 Q HA -0.046 4.294 4.340 -0.000 0.000 0.200 147 Q C 2.383 178.403 176.000 0.033 0.000 0.964 147 Q CA 1.403 57.220 55.803 0.024 0.000 0.855 147 Q CB -0.317 28.429 28.738 0.014 0.000 0.918 147 Q HN 0.684 nan 8.270 nan 0.000 0.444 148 A N 1.919 124.766 122.820 0.045 0.000 1.929 148 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 148 A C 2.070 179.690 177.584 0.060 0.000 1.176 148 A CA 1.385 53.451 52.037 0.049 0.000 0.628 148 A CB -0.398 18.633 19.000 0.053 0.000 0.816 148 A HN 0.383 nan 8.150 nan 0.000 0.444 149 R N -0.505 120.043 120.500 0.080 0.000 2.115 149 R HA -0.043 4.297 4.340 -0.000 0.000 0.226 149 R C 1.876 178.212 176.300 0.060 0.000 1.100 149 R CA 1.592 57.744 56.100 0.086 0.000 0.980 149 R CB -0.422 29.946 30.300 0.113 0.000 0.875 149 R HN 0.556 nan 8.270 nan 0.000 0.445 150 Q N 0.334 120.162 119.800 0.048 0.000 2.137 150 Q HA 0.057 4.397 4.340 -0.000 0.000 0.198 150 Q C 2.159 178.178 176.000 0.031 0.000 0.960 150 Q CA 0.908 56.732 55.803 0.036 0.000 0.847 150 Q CB 0.087 28.843 28.738 0.029 0.000 0.915 150 Q HN 0.364 nan 8.270 nan 0.000 0.448 151 R N 0.792 121.309 120.500 0.029 0.000 2.105 151 R HA -0.138 4.202 4.340 -0.000 0.000 0.239 151 R C 2.248 178.564 176.300 0.026 0.000 1.135 151 R CA 1.541 57.656 56.100 0.025 0.000 0.967 151 R CB -0.392 29.922 30.300 0.022 0.000 0.861 151 R HN 0.406 nan 8.270 nan 0.000 0.442 152 I N -3.199 117.391 120.570 0.033 0.000 3.793 152 I HA 0.314 4.484 4.170 -0.000 0.000 0.315 152 I C 0.775 176.912 176.117 0.034 0.000 1.275 152 I CA 0.479 61.799 61.300 0.033 0.000 1.214 152 I CB 0.247 38.269 38.000 0.037 0.000 1.018 152 I HN 0.159 nan 8.210 nan 0.000 0.439 153 G N 2.050 110.870 108.800 0.035 0.000 2.221 153 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.265 153 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.265 153 G C 0.219 175.143 174.900 0.040 0.000 1.041 153 G CA 0.577 45.697 45.100 0.034 0.000 0.807 153 G HN 0.671 nan 8.290 nan 0.000 0.502 154 S N -0.952 114.779 115.700 0.051 0.000 2.554 154 S HA 0.526 4.996 4.470 -0.000 0.000 0.278 154 S C 0.845 175.483 174.600 0.064 0.000 1.242 154 S CA -0.154 58.084 58.200 0.063 0.000 1.051 154 S CB 1.073 64.324 63.200 0.084 0.000 0.986 154 S HN 0.133 nan 8.310 nan 0.000 0.502 155 D N 2.741 123.178 120.400 0.063 0.000 2.328 155 D HA 0.149 4.789 4.640 -0.000 0.000 0.221 155 D C 0.602 176.943 176.300 0.069 0.000 1.072 155 D CA 0.008 54.042 54.000 0.058 0.000 0.850 155 D CB -0.248 40.580 40.800 0.047 0.000 0.922 155 D HN 0.629 nan 8.370 nan 0.000 0.516 156 I N 1.341 121.971 120.570 0.100 0.000 2.906 156 I HA -0.156 4.014 4.170 -0.000 0.000 0.302 156 I C -0.193 175.966 176.117 0.070 0.000 1.220 156 I CA 0.142 61.523 61.300 0.135 0.000 1.441 156 I CB 0.669 38.825 38.000 0.260 0.000 1.336 156 I HN -0.335 nan 8.210 nan 0.000 0.565 157 V N 8.621 128.554 119.914 0.031 0.000 2.427 157 V HA 0.079 4.199 4.120 -0.000 0.000 0.268 157 V C 0.105 176.079 176.094 -0.200 0.000 1.046 157 V CA -0.510 61.764 62.300 -0.042 0.000 0.970 157 V CB 1.062 32.874 31.823 -0.018 0.000 1.001 157 V HN 0.463 nan 8.190 nan 0.000 0.476 158 V N 7.511 127.291 119.914 -0.222 0.000 2.387 158 V HA 0.288 4.408 4.120 -0.000 0.000 0.260 158 V C 0.239 176.239 176.094 -0.156 0.000 1.054 158 V CA -0.071 62.017 62.300 -0.354 0.000 0.967 158 V CB 0.365 32.056 31.823 -0.221 0.000 1.036 158 V HN 0.617 nan 8.190 nan 0.000 0.481 159 I N 4.663 125.140 120.570 -0.156 0.000 2.297 159 I HA 0.458 4.628 4.170 -0.000 0.000 0.291 159 I C 0.832 177.018 176.117 0.116 0.000 1.033 159 I CA -0.234 61.074 61.300 0.014 0.000 1.253 159 I CB 1.169 39.231 38.000 0.104 0.000 1.396 159 I HN 0.626 nan 8.210 nan 0.000 0.476 160 A N 7.545 130.468 122.820 0.172 0.000 2.396 160 A HA 0.347 4.667 4.320 -0.000 0.000 0.279 160 A C 0.219 177.958 177.584 0.257 0.000 1.165 160 A CA -0.298 51.901 52.037 0.270 0.000 0.824 160 A CB 0.152 19.373 19.000 0.368 0.000 1.100 160 A HN 0.836 nan 8.150 nan 0.000 0.516 161 R N 2.103 122.711 120.500 0.179 0.000 2.407 161 R HA 0.521 4.861 4.340 -0.000 0.000 0.303 161 R C -0.623 175.568 176.300 -0.181 0.000 0.981 161 R CA -0.068 55.948 56.100 -0.139 0.000 0.905 161 R CB 1.166 31.183 30.300 -0.471 0.000 1.099 161 R HN 0.610 nan 8.270 nan 0.000 0.459 162 T N 1.824 116.227 114.554 -0.253 0.000 2.807 162 T HA 0.235 4.584 4.350 -0.000 0.000 0.279 162 T C -0.539 173.977 174.700 -0.307 0.000 0.993 162 T CA -0.683 61.222 62.100 -0.325 0.000 0.970 162 T CB 1.249 69.964 68.868 -0.255 0.000 0.950 162 T HN 0.698 nan 8.240 nan 0.000 0.441 163 D N 2.235 122.449 120.400 -0.311 0.000 2.427 163 D HA 0.145 4.785 4.640 -0.000 0.000 0.224 163 D C 1.444 177.615 176.300 -0.216 0.000 1.157 163 D CA 0.009 53.866 54.000 -0.239 0.000 0.828 163 D CB 0.425 41.097 40.800 -0.213 0.000 0.974 163 D HN 0.533 nan 8.370 nan 0.000 0.498 164 S N -0.631 114.922 115.700 -0.245 0.000 2.535 164 S HA 0.002 4.472 4.470 -0.000 0.000 0.214 164 S C 1.728 176.239 174.600 -0.148 0.000 0.980 164 S CA -0.336 57.688 58.200 -0.293 0.000 0.907 164 S CB 0.040 62.997 63.200 -0.405 0.000 0.790 164 S HN 0.204 nan 8.310 nan 0.000 0.510 165 L N 2.899 124.073 121.223 -0.081 0.000 2.013 165 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 165 L C 2.703 179.589 176.870 0.027 0.000 1.073 165 L CA 2.529 57.368 54.840 -0.002 0.000 0.753 165 L CB -0.903 41.176 42.059 0.033 0.000 0.890 165 L HN 0.612 nan 8.230 nan 0.000 0.432 166 Q N -2.423 117.381 119.800 0.006 0.000 2.172 166 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 166 Q C 1.631 177.659 176.000 0.046 0.000 0.964 166 Q CA 1.768 57.586 55.803 0.025 0.000 0.855 166 Q CB -0.763 27.982 28.738 0.012 0.000 0.918 166 Q HN 0.507 nan 8.270 nan 0.000 0.444 167 T N -0.059 114.522 114.554 0.045 0.000 2.896 167 T HA -0.051 4.299 4.350 -0.000 0.000 0.263 167 T C 0.729 175.628 174.700 0.331 0.000 1.050 167 T CA 1.482 63.673 62.100 0.153 0.000 1.140 167 T CB -0.059 68.868 68.868 0.098 0.000 0.877 167 T HN 0.433 nan 8.240 nan 0.000 0.457 168 H N -0.129 118.931 119.070 -0.016 0.000 3.241 168 H HA 0.493 5.049 4.556 -0.000 0.000 0.260 168 H C 1.168 176.495 175.328 -0.001 0.000 1.084 168 H CA 0.041 56.079 56.048 -0.015 0.000 1.203 168 H CB 0.429 30.171 29.762 -0.034 0.000 1.524 168 H HN 0.526 nan 8.280 nan 0.000 0.521 169 G N -0.045 108.835 108.800 0.134 0.000 2.707 169 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.686 169 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.686 169 G C 0.375 175.346 174.900 0.118 0.000 1.315 169 G CA -0.065 45.104 45.100 0.114 0.000 0.832 169 G HN 0.294 nan 8.290 nan 0.000 0.573 170 Y N 0.550 120.874 120.300 0.040 0.000 2.114 170 Y HA -0.094 4.456 4.550 -0.000 0.000 0.284 170 Y C 2.782 178.707 175.900 0.042 0.000 1.143 170 Y CA 2.745 60.868 58.100 0.039 0.000 1.135 170 Y CB 0.011 38.492 38.460 0.034 0.000 0.980 170 Y HN 0.583 nan 8.280 nan 0.000 0.499 171 E N 0.531 120.781 120.200 0.082 0.000 2.160 171 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 171 E C 1.862 178.419 176.600 -0.072 0.000 0.991 171 E CA 1.820 58.216 56.400 -0.007 0.000 0.810 171 E CB -0.323 29.437 29.700 0.100 0.000 0.742 171 E HN 0.900 nan 8.360 nan 0.000 0.466 172 E N -0.597 119.586 120.200 -0.029 0.000 2.447 172 E HA 0.119 4.469 4.350 -0.000 0.000 0.195 172 E C 1.931 178.512 176.600 -0.031 0.000 1.028 172 E CA 0.293 56.687 56.400 -0.010 0.000 0.876 172 E CB 0.117 29.837 29.700 0.033 0.000 0.885 172 E HN -0.128 nan 8.360 nan 0.000 0.500 173 S N 0.877 116.525 115.700 -0.087 0.000 2.356 173 S HA -0.112 4.358 4.470 -0.000 0.000 0.223 173 S C 2.019 176.526 174.600 -0.155 0.000 1.032 173 S CA 1.257 59.379 58.200 -0.130 0.000 1.005 173 S CB -0.120 62.992 63.200 -0.146 0.000 0.867 173 S HN 0.196 nan 8.310 nan 0.000 0.449 174 V N 1.947 121.690 119.914 -0.284 0.000 2.490 174 V HA -0.155 3.965 4.120 -0.000 0.000 0.250 174 V C 2.514 178.561 176.094 -0.078 0.000 1.061 174 V CA 1.527 63.706 62.300 -0.202 0.000 1.064 174 V CB -1.208 30.429 31.823 -0.310 0.000 0.670 174 V HN 0.520 nan 8.190 nan 0.000 0.461 175 A N 0.501 123.280 122.820 -0.068 0.000 1.930 175 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 175 A C 2.398 179.986 177.584 0.006 0.000 1.175 175 A CA 1.373 53.394 52.037 -0.026 0.000 0.627 175 A CB -0.385 18.606 19.000 -0.015 0.000 0.815 175 A HN 0.538 nan 8.150 nan 0.000 0.443 176 R N -0.391 120.126 120.500 0.028 0.000 2.115 176 R HA 0.046 4.386 4.340 -0.000 0.000 0.230 176 R C 1.901 178.311 176.300 0.184 0.000 1.111 176 R CA 1.067 57.232 56.100 0.108 0.000 0.976 176 R CB -0.505 29.823 30.300 0.045 0.000 0.870 176 R HN 0.466 nan 8.270 nan 0.000 0.445 177 L N 0.423 121.724 121.223 0.131 0.000 2.005 177 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 177 L C 2.683 179.556 176.870 0.005 0.000 1.072 177 L CA 1.408 56.371 54.840 0.205 0.000 0.744 177 L CB -0.425 41.798 42.059 0.274 0.000 0.895 177 L HN 0.127 nan 8.230 nan 0.000 0.433 178 R N -0.107 120.351 120.500 -0.069 0.000 2.096 178 R HA -0.228 4.112 4.340 -0.000 0.000 0.240 178 R C 2.398 178.576 176.300 -0.204 0.000 1.139 178 R CA 1.622 57.601 56.100 -0.202 0.000 0.952 178 R CB -0.590 29.638 30.300 -0.119 0.000 0.854 178 R HN 0.407 nan 8.270 nan 0.000 0.436 179 A N 0.983 123.750 122.820 -0.089 0.000 1.892 179 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 179 A C 2.369 179.889 177.584 -0.106 0.000 1.188 179 A CA 1.993 53.990 52.037 -0.068 0.000 0.631 179 A CB -0.830 18.175 19.000 0.007 0.000 0.822 179 A HN 0.463 nan 8.150 nan 0.000 0.447 180 A N -0.629 122.149 122.820 -0.070 0.000 1.877 180 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 180 A C 2.246 179.739 177.584 -0.152 0.000 1.186 180 A CA 1.796 53.785 52.037 -0.080 0.000 0.620 180 A CB -0.563 18.499 19.000 0.103 0.000 0.822 180 A HN 0.560 nan 8.150 nan 0.000 0.443 181 R N -0.425 119.807 120.500 -0.448 0.000 2.119 181 R HA -0.210 4.130 4.340 -0.000 0.000 0.246 181 R C 1.236 177.282 176.300 -0.423 0.000 1.146 181 R CA 2.078 57.672 56.100 -0.842 0.000 0.962 181 R CB -0.335 29.100 30.300 -1.441 0.000 0.863 181 R HN 0.469 nan 8.270 nan 0.000 0.442 182 D N -0.561 119.665 120.400 -0.290 0.000 2.234 182 D HA -0.041 4.599 4.640 -0.000 0.000 0.205 182 D C 1.339 177.561 176.300 -0.129 0.000 0.962 182 D CA 1.182 55.068 54.000 -0.189 0.000 0.855 182 D CB 0.083 40.798 40.800 -0.143 0.000 0.951 182 D HN 0.384 nan 8.370 nan 0.000 0.500 183 A N -0.431 122.316 122.820 -0.121 0.000 2.178 183 A HA 0.431 4.751 4.320 -0.000 0.000 0.211 183 A C 1.652 179.201 177.584 -0.058 0.000 1.157 183 A CA 1.098 53.084 52.037 -0.085 0.000 0.780 183 A CB 0.173 19.115 19.000 -0.096 0.000 0.828 183 A HN 0.241 nan 8.150 nan 0.000 0.476 184 G N -2.225 106.543 108.800 -0.054 0.000 2.151 184 G HA2 0.242 4.202 3.960 -0.000 0.000 0.140 184 G HA3 0.242 4.202 3.960 -0.000 0.000 0.140 184 G C 0.290 175.226 174.900 0.060 0.000 1.020 184 G CA -0.006 45.091 45.100 -0.005 0.000 0.688 184 G HN 1.344 nan 8.290 nan 0.000 0.500 185 A N 0.094 122.973 122.820 0.097 0.000 2.445 185 A HA 0.553 4.873 4.320 -0.000 0.000 0.242 185 A C 1.100 178.950 177.584 0.444 0.000 1.075 185 A CA 0.838 53.009 52.037 0.224 0.000 0.777 185 A CB 0.356 19.544 19.000 0.313 0.000 1.013 185 A HN 0.187 nan 8.150 nan 0.000 0.493 186 D N 0.081 120.651 120.400 0.283 0.000 2.301 186 D HA 0.149 4.789 4.640 -0.000 0.000 0.206 186 D C -0.095 176.153 176.300 -0.087 0.000 0.979 186 D CA 1.162 55.290 54.000 0.213 0.000 0.874 186 D CB 0.510 41.343 40.800 0.056 0.000 0.968 186 D HN 0.241 nan 8.370 nan 0.000 0.510 187 V N 0.073 119.817 119.914 -0.284 0.000 2.888 187 V HA 0.575 4.695 4.120 -0.000 0.000 0.309 187 V C 0.136 175.763 176.094 -0.778 0.000 1.114 187 V CA -1.087 60.801 62.300 -0.686 0.000 0.940 187 V CB 2.183 33.812 31.823 -0.323 0.000 1.021 187 V HN 0.037 nan 8.190 nan 0.000 0.426 188 G N 1.793 109.944 108.800 -1.081 0.000 2.371 188 G HA2 0.667 4.627 3.960 -0.000 0.000 0.326 188 G HA3 0.667 4.627 3.960 -0.000 0.000 0.326 188 G C -1.178 173.688 174.900 -0.058 0.000 1.127 188 G CA -0.389 44.455 45.100 -0.427 0.000 0.885 188 G HN 0.716 nan 8.290 nan 0.000 0.477 189 F N 4.210 124.109 119.950 -0.084 0.000 2.824 189 F HA 0.369 4.896 4.527 -0.000 0.000 0.375 189 F C -0.350 175.418 175.800 -0.052 0.000 1.190 189 F CA -1.108 56.830 58.000 -0.104 0.000 1.180 189 F CB 0.780 39.680 39.000 -0.167 0.000 1.477 189 F HN 0.186 nan 8.300 nan 0.000 0.542 190 L N 5.056 126.470 121.223 0.319 0.000 2.515 190 L HA 0.082 4.422 4.340 -0.000 0.000 0.281 190 L C 0.170 177.193 176.870 0.254 0.000 1.131 190 L CA 0.122 55.079 54.840 0.195 0.000 0.905 190 L CB 0.245 42.407 42.059 0.173 0.000 1.246 190 L HN 0.623 nan 8.230 nan 0.000 0.463 191 E N 3.678 123.928 120.200 0.083 0.000 2.344 191 E HA 0.303 4.653 4.350 -0.000 0.000 0.270 191 E C 0.774 177.414 176.600 0.068 0.000 1.021 191 E CA 0.722 57.179 56.400 0.095 0.000 0.887 191 E CB 0.684 30.250 29.700 -0.224 0.000 0.997 191 E HN 0.699 nan 8.360 nan 0.000 0.429 192 G N 4.703 113.558 108.800 0.091 0.000 2.142 192 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.225 192 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.225 192 G C 0.242 175.175 174.900 0.054 0.000 1.015 192 G CA -0.081 45.046 45.100 0.046 0.000 0.716 192 G HN 0.587 nan 8.290 nan 0.000 0.508 193 I N 0.485 121.098 120.570 0.072 0.000 2.906 193 I HA -0.011 4.159 4.170 -0.000 0.000 0.302 193 I C 1.650 177.805 176.117 0.063 0.000 1.220 193 I CA 1.326 62.682 61.300 0.094 0.000 1.441 193 I CB 0.730 38.804 38.000 0.123 0.000 1.336 193 I HN 0.181 nan 8.210 nan 0.000 0.565 194 T N 3.687 118.282 114.554 0.068 0.000 3.022 194 T HA 0.084 4.434 4.350 -0.000 0.000 0.250 194 T C 0.358 175.077 174.700 0.031 0.000 1.060 194 T CA 0.461 62.587 62.100 0.044 0.000 1.013 194 T CB 0.100 68.996 68.868 0.046 0.000 0.982 194 T HN 0.847 nan 8.240 nan 0.000 0.508 195 S N -1.060 114.661 115.700 0.036 0.000 2.615 195 S HA 0.532 5.002 4.470 -0.000 0.000 0.269 195 S C 0.262 174.887 174.600 0.040 0.000 1.161 195 S CA -1.007 57.208 58.200 0.025 0.000 0.817 195 S CB 1.694 64.898 63.200 0.005 0.000 1.131 195 S HN 0.066 nan 8.310 nan 0.000 0.467 196 R N 0.671 121.192 120.500 0.034 0.000 2.081 196 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 196 R C 2.235 178.549 176.300 0.024 0.000 1.131 196 R CA 1.772 57.897 56.100 0.043 0.000 0.960 196 R CB -0.343 29.975 30.300 0.031 0.000 0.856 196 R HN 0.876 nan 8.270 nan 0.000 0.436 197 E N 0.791 120.990 120.200 -0.002 0.000 2.077 197 E HA -0.262 4.087 4.350 -0.000 0.000 0.193 197 E C 1.977 178.545 176.600 -0.053 0.000 0.989 197 E CA 1.324 57.706 56.400 -0.030 0.000 0.800 197 E CB -0.034 29.642 29.700 -0.040 0.000 0.746 197 E HN 0.267 nan 8.360 nan 0.000 0.452 198 M N 0.253 119.823 119.600 -0.049 0.000 2.159 198 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 198 M C 2.209 178.540 176.300 0.050 0.000 1.063 198 M CA 1.648 56.910 55.300 -0.063 0.000 1.110 198 M CB -0.103 32.481 32.600 -0.026 0.000 1.374 198 M HN 0.193 nan 8.290 nan 0.000 0.411 199 A N 0.941 123.822 122.820 0.101 0.000 1.865 199 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 199 A C 2.122 179.684 177.584 -0.036 0.000 1.191 199 A CA 2.022 54.155 52.037 0.160 0.000 0.623 199 A CB -0.795 18.392 19.000 0.313 0.000 0.826 199 A HN 0.593 nan 8.150 nan 0.000 0.444 200 R N -1.357 119.114 120.500 -0.048 0.000 2.096 200 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 200 R C 2.504 178.767 176.300 -0.062 0.000 1.127 200 R CA 1.605 57.651 56.100 -0.090 0.000 0.968 200 R CB -0.225 30.039 30.300 -0.059 0.000 0.861 200 R HN 0.640 nan 8.270 nan 0.000 0.440 201 Q N 0.562 120.341 119.800 -0.035 0.000 2.046 201 Q HA -0.109 4.231 4.340 -0.000 0.000 0.200 201 Q C 1.969 178.027 176.000 0.098 0.000 0.975 201 Q CA 1.492 57.291 55.803 -0.007 0.000 0.836 201 Q CB -0.384 28.285 28.738 -0.115 0.000 0.896 201 Q HN 0.170 nan 8.270 nan 0.000 0.428 202 V N -0.155 119.857 119.914 0.164 0.000 2.427 202 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 202 V C 2.047 178.181 176.094 0.068 0.000 1.051 202 V CA 1.475 63.901 62.300 0.211 0.000 1.048 202 V CB -0.294 31.697 31.823 0.281 0.000 0.666 202 V HN 0.458 nan 8.190 nan 0.000 0.456 203 I N -0.078 120.448 120.570 -0.074 0.000 2.163 203 I HA -0.348 3.822 4.170 -0.000 0.000 0.243 203 I C 2.577 178.666 176.117 -0.046 0.000 1.085 203 I CA 2.391 63.599 61.300 -0.154 0.000 1.347 203 I CB -0.375 37.425 38.000 -0.334 0.000 1.044 203 I HN 0.446 nan 8.210 nan 0.000 0.408 204 Q N 0.796 120.581 119.800 -0.026 0.000 2.020 204 Q HA -0.267 4.073 4.340 -0.000 0.000 0.202 204 Q C 1.685 177.710 176.000 0.042 0.000 0.982 204 Q CA 2.075 57.881 55.803 0.004 0.000 0.838 204 Q CB -0.011 28.727 28.738 0.001 0.000 0.899 204 Q HN 0.391 nan 8.270 nan 0.000 0.423 205 D N -0.265 120.181 120.400 0.077 0.000 2.263 205 D HA -0.095 4.545 4.640 -0.000 0.000 0.208 205 D C 0.323 176.681 176.300 0.097 0.000 0.971 205 D CA 0.734 54.793 54.000 0.099 0.000 0.867 205 D CB 0.233 41.127 40.800 0.156 0.000 0.929 205 D HN 0.205 nan 8.370 nan 0.000 0.492 206 L N 0.020 121.314 121.223 0.118 0.000 3.218 206 L HA 0.367 4.707 4.340 -0.000 0.000 0.279 206 L C -0.004 176.969 176.870 0.173 0.000 1.287 206 L CA -0.840 54.109 54.840 0.182 0.000 1.024 206 L CB -0.342 41.906 42.059 0.316 0.000 1.409 206 L HN -0.217 nan 8.230 nan 0.000 0.580 207 A N -0.228 122.652 122.820 0.099 0.000 2.580 207 A HA 0.379 4.699 4.320 -0.000 0.000 0.244 207 A C 1.591 179.236 177.584 0.101 0.000 1.045 207 A CA 1.217 53.298 52.037 0.075 0.000 0.761 207 A CB -0.381 18.645 19.000 0.044 0.000 0.962 207 A HN 0.990 nan 8.150 nan 0.000 0.512 208 G N 0.890 109.751 108.800 0.101 0.000 2.258 208 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.233 208 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.233 208 G C -0.040 174.981 174.900 0.202 0.000 1.006 208 G CA 0.418 45.590 45.100 0.119 0.000 0.620 208 G HN 1.660 nan 8.290 nan 0.000 0.511 209 W N 3.702 125.007 121.300 0.008 0.000 2.361 209 W HA 0.691 5.351 4.660 -0.000 0.000 0.314 209 W C -2.309 174.225 176.519 0.025 0.000 1.041 209 W CA -2.950 54.404 57.345 0.016 0.000 1.241 209 W CB 1.155 30.624 29.460 0.015 0.000 1.279 209 W HN -0.003 nan 8.180 nan 0.000 0.436 210 P HA -0.049 nan 4.420 nan 0.000 0.259 210 P C -0.750 176.305 177.300 -0.409 0.000 1.163 210 P CA 0.890 63.824 63.100 -0.276 0.000 0.760 210 P CB 0.336 31.883 31.700 -0.255 0.000 0.762 211 L N 3.435 124.559 121.223 -0.164 0.000 2.346 211 L HA 0.498 4.838 4.340 -0.000 0.000 0.276 211 L C 0.148 177.065 176.870 0.078 0.000 1.006 211 L CA -1.061 53.742 54.840 -0.062 0.000 0.817 211 L CB 1.870 43.966 42.059 0.061 0.000 1.272 211 L HN 0.257 nan 8.230 nan 0.000 0.421 212 L N 3.571 124.748 121.223 -0.077 0.000 2.289 212 L HA 0.456 4.796 4.340 -0.000 0.000 0.285 212 L C -0.831 175.732 176.870 -0.511 0.000 1.049 212 L CA -0.658 53.994 54.840 -0.314 0.000 0.804 212 L CB 1.508 43.263 42.059 -0.507 0.000 1.195 212 L HN 0.448 nan 8.230 nan 0.000 0.428 213 L N 5.464 126.191 121.223 -0.827 0.000 2.272 213 L HA 0.427 4.767 4.340 -0.000 0.000 0.289 213 L C -0.527 175.832 176.870 -0.852 0.000 1.032 213 L CA -0.026 54.198 54.840 -1.026 0.000 0.810 213 L CB 1.065 42.279 42.059 -1.408 0.000 1.205 213 L HN 0.636 nan 8.230 nan 0.000 0.422 214 N N 5.729 123.980 118.700 -0.748 0.000 2.414 214 N HA 0.276 5.016 4.740 -0.000 0.000 0.256 214 N C -0.923 174.338 175.510 -0.414 0.000 1.029 214 N CA -0.117 52.546 53.050 -0.646 0.000 0.948 214 N CB 0.578 38.770 38.487 -0.493 0.000 1.102 214 N HN 0.548 nan 8.380 nan 0.000 0.496 215 M N 4.634 123.965 119.600 -0.449 0.000 2.480 215 M HA 0.233 4.713 4.480 -0.000 0.000 0.320 215 M C -1.210 175.026 176.300 -0.107 0.000 1.141 215 M CA -0.635 54.495 55.300 -0.283 0.000 1.102 215 M CB 0.476 32.863 32.600 -0.355 0.000 1.249 215 M HN 0.183 nan 8.290 nan 0.000 0.446 216 V N 3.267 123.140 119.914 -0.068 0.000 2.348 216 V HA 0.192 4.312 4.120 -0.000 0.000 0.270 216 V C 0.357 176.400 176.094 -0.084 0.000 1.037 216 V CA -0.707 61.580 62.300 -0.022 0.000 0.872 216 V CB 0.688 32.506 31.823 -0.008 0.000 1.002 216 V HN 0.620 nan 8.190 nan 0.000 0.464 217 E N 3.546 123.664 120.200 -0.138 0.000 2.383 217 E HA 0.278 4.628 4.350 -0.000 0.000 0.264 217 E C -0.885 175.577 176.600 -0.229 0.000 1.050 217 E CA -0.194 55.993 56.400 -0.355 0.000 0.896 217 E CB 0.455 29.761 29.700 -0.657 0.000 0.982 217 E HN 0.703 nan 8.360 nan 0.000 0.424 218 H N 1.186 120.205 119.070 -0.084 0.000 2.439 218 H HA 0.328 4.884 4.556 -0.000 0.000 0.239 218 H C 0.442 175.738 175.328 -0.053 0.000 1.432 218 H CA -0.350 55.669 56.048 -0.048 0.000 1.373 218 H CB 0.768 30.506 29.762 -0.041 0.000 1.463 218 H HN 0.617 nan 8.280 nan 0.000 0.530 219 G N 0.157 108.965 108.800 0.015 0.000 3.022 219 G HA2 0.393 4.353 3.960 -0.000 0.000 0.157 219 G HA3 0.393 4.353 3.960 -0.000 0.000 0.157 219 G C 0.967 175.872 174.900 0.008 0.000 1.468 219 G CA -0.041 45.059 45.100 0.000 0.000 1.058 219 G HN 0.509 nan 8.290 nan 0.000 0.581 220 A N -1.252 121.570 122.820 0.003 0.000 2.147 220 A HA 0.374 4.694 4.320 -0.000 0.000 0.211 220 A C 1.181 178.771 177.584 0.009 0.000 1.160 220 A CA 0.727 52.770 52.037 0.010 0.000 0.781 220 A CB -0.264 18.745 19.000 0.014 0.000 0.842 220 A HN 0.414 nan 8.150 nan 0.000 0.475 221 T N 3.184 117.736 114.554 -0.004 0.000 2.832 221 T HA 0.440 4.790 4.350 -0.000 0.000 0.296 221 T C -2.547 172.145 174.700 -0.015 0.000 0.968 221 T CA -0.879 61.213 62.100 -0.012 0.000 1.107 221 T CB 1.007 69.850 68.868 -0.042 0.000 0.916 221 T HN 0.126 nan 8.240 nan 0.000 0.517 222 P HA 0.154 nan 4.420 nan 0.000 0.269 222 P C -0.207 177.085 177.300 -0.013 0.000 1.215 222 P CA -0.398 62.702 63.100 -0.001 0.000 0.780 222 P CB 0.325 32.032 31.700 0.012 0.000 0.898 223 S N 1.734 117.425 115.700 -0.015 0.000 2.752 223 S HA 0.051 4.521 4.470 -0.000 0.000 0.329 223 S C 0.357 174.968 174.600 0.018 0.000 1.204 223 S CA 0.317 58.512 58.200 -0.008 0.000 1.252 223 S CB -1.336 61.856 63.200 -0.013 0.000 1.053 223 S HN 0.205 nan 8.310 nan 0.000 0.533 224 I N 3.521 124.106 120.570 0.026 0.000 2.382 224 I HA 0.231 4.401 4.170 -0.000 0.000 0.286 224 I C 0.628 176.801 176.117 0.093 0.000 1.002 224 I CA -0.469 60.857 61.300 0.044 0.000 1.135 224 I CB 1.749 39.764 38.000 0.024 0.000 1.288 224 I HN 0.525 nan 8.210 nan 0.000 0.448 225 S N 4.820 120.583 115.700 0.105 0.000 2.608 225 S HA 0.379 4.849 4.470 -0.000 0.000 0.261 225 S C 1.439 176.169 174.600 0.216 0.000 1.314 225 S CA 0.031 58.326 58.200 0.159 0.000 0.992 225 S CB 1.437 64.694 63.200 0.095 0.000 0.935 225 S HN 0.720 nan 8.310 nan 0.000 0.564 226 A N 2.055 125.077 122.820 0.336 0.000 1.859 226 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 226 A C 2.491 180.167 177.584 0.153 0.000 1.198 226 A CA 2.415 54.706 52.037 0.422 0.000 0.629 226 A CB -1.855 17.440 19.000 0.491 0.000 0.830 226 A HN 1.517 nan 8.150 nan 0.000 0.446 227 A N -0.970 121.891 122.820 0.067 0.000 1.972 227 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 227 A C 2.021 179.546 177.584 -0.097 0.000 1.169 227 A CA 1.812 53.811 52.037 -0.064 0.000 0.635 227 A CB -0.510 18.482 19.000 -0.013 0.000 0.810 227 A HN 0.708 nan 8.150 nan 0.000 0.446 228 E N -0.110 120.078 120.200 -0.021 0.000 2.031 228 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 228 E C 2.238 178.839 176.600 0.001 0.000 0.994 228 E CA 1.012 57.406 56.400 -0.009 0.000 0.800 228 E CB -0.277 29.440 29.700 0.028 0.000 0.752 228 E HN 0.528 nan 8.360 nan 0.000 0.447 229 A N 1.733 124.586 122.820 0.054 0.000 1.903 229 A HA -0.307 4.013 4.320 -0.000 0.000 0.219 229 A C 2.127 179.730 177.584 0.031 0.000 1.191 229 A CA 2.149 54.312 52.037 0.210 0.000 0.638 229 A CB -0.693 18.433 19.000 0.210 0.000 0.823 229 A HN 0.249 nan 8.150 nan 0.000 0.451 230 K N -0.514 119.581 120.400 -0.508 0.000 2.063 230 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 230 K C 2.102 178.524 176.600 -0.297 0.000 1.048 230 K CA 1.846 57.679 56.287 -0.756 0.000 0.928 230 K CB -0.205 31.560 32.500 -1.225 0.000 0.713 230 K HN 0.651 nan 8.250 nan 0.000 0.442 231 E N 0.082 120.161 120.200 -0.202 0.000 2.110 231 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 231 E C 2.029 178.577 176.600 -0.085 0.000 0.988 231 E CA 1.158 57.489 56.400 -0.114 0.000 0.804 231 E CB 0.031 29.683 29.700 -0.080 0.000 0.745 231 E HN 0.391 nan 8.360 nan 0.000 0.458 232 M N -1.437 118.121 119.600 -0.070 0.000 2.132 232 M HA -0.038 4.442 4.480 -0.000 0.000 0.263 232 M C 1.540 177.738 176.300 -0.170 0.000 1.065 232 M CA 1.615 56.856 55.300 -0.098 0.000 1.122 232 M CB 0.364 32.924 32.600 -0.067 0.000 1.365 232 M HN 0.351 nan 8.290 nan 0.000 0.411 233 G N -0.809 107.892 108.800 -0.164 0.000 2.234 233 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.153 233 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.153 233 G C -0.081 174.740 174.900 -0.131 0.000 1.013 233 G CA -0.815 44.195 45.100 -0.150 0.000 0.712 233 G HN 0.264 nan 8.290 nan 0.000 0.491 234 F N 0.889 120.849 119.950 0.017 0.000 2.539 234 F HA 0.405 4.932 4.527 -0.000 0.000 0.340 234 F C 1.972 177.893 175.800 0.201 0.000 1.185 234 F CA 0.007 58.051 58.000 0.073 0.000 1.333 234 F CB 0.669 39.727 39.000 0.096 0.000 1.152 234 F HN -0.104 nan 8.300 nan 0.000 0.602 235 R N 1.392 122.087 120.500 0.324 0.000 2.335 235 R HA 0.380 4.720 4.340 -0.000 0.000 0.210 235 R C -0.325 175.963 176.300 -0.021 0.000 0.892 235 R CA 0.339 56.589 56.100 0.249 0.000 1.048 235 R CB 0.281 30.624 30.300 0.072 0.000 1.067 235 R HN 0.487 nan 8.270 nan 0.000 0.524 236 I N 0.931 121.438 120.570 -0.105 0.000 2.686 236 I HA 0.443 4.613 4.170 -0.000 0.000 0.295 236 I C -0.983 174.881 176.117 -0.422 0.000 1.114 236 I CA -1.048 60.008 61.300 -0.406 0.000 1.038 236 I CB 3.069 40.875 38.000 -0.323 0.000 1.238 236 I HN -0.174 nan 8.210 nan 0.000 0.420 237 I N 6.567 126.797 120.570 -0.567 0.000 2.498 237 I HA 0.543 4.713 4.170 -0.000 0.000 0.290 237 I C -0.985 174.685 176.117 -0.746 0.000 1.032 237 I CA -0.676 60.257 61.300 -0.612 0.000 1.073 237 I CB 1.788 39.537 38.000 -0.419 0.000 1.251 237 I HN 0.527 nan 8.210 nan 0.000 0.426 238 I N 3.212 123.248 120.570 -0.889 0.000 2.562 238 I HA 0.526 4.696 4.170 -0.000 0.000 0.301 238 I C -1.590 174.013 176.117 -0.856 0.000 1.003 238 I CA -0.477 60.354 61.300 -0.782 0.000 1.127 238 I CB 1.919 39.366 38.000 -0.922 0.000 1.304 238 I HN 0.459 nan 8.210 nan 0.000 0.446 239 F N 4.317 124.173 119.950 -0.156 0.000 2.449 239 F HA 0.434 4.961 4.527 -0.000 0.000 0.329 239 F C -1.949 173.893 175.800 0.070 0.000 1.245 239 F CA -1.569 56.395 58.000 -0.059 0.000 1.193 239 F CB 0.860 39.814 39.000 -0.076 0.000 1.425 239 F HN 0.350 nan 8.300 nan 0.000 0.544 240 P HA -0.158 nan 4.420 nan 0.000 0.221 240 P C 1.039 178.528 177.300 0.316 0.000 1.145 240 P CA 1.420 64.750 63.100 0.383 0.000 0.795 240 P CB 0.031 31.981 31.700 0.417 0.000 0.775 241 F N -1.458 118.579 119.950 0.146 0.000 2.653 241 F HA 0.399 4.926 4.527 -0.000 0.000 0.304 241 F C 2.006 177.866 175.800 0.099 0.000 1.092 241 F CA -0.289 57.775 58.000 0.108 0.000 1.279 241 F CB -0.500 38.552 39.000 0.086 0.000 1.044 241 F HN -0.162 nan 8.300 nan 0.000 0.564 242 A N 0.341 123.279 122.820 0.196 0.000 1.940 242 A HA -0.240 4.080 4.320 -0.000 0.000 0.221 242 A C 2.345 179.972 177.584 0.072 0.000 1.190 242 A CA 2.533 54.631 52.037 0.101 0.000 0.647 242 A CB -0.928 18.092 19.000 0.034 0.000 0.821 242 A HN 0.346 nan 8.150 nan 0.000 0.457 243 A N -1.638 121.223 122.820 0.068 0.000 1.963 243 A HA 0.395 4.715 4.320 -0.000 0.000 0.207 243 A C 2.060 179.698 177.584 0.089 0.000 1.243 243 A CA 0.670 52.772 52.037 0.108 0.000 0.728 243 A CB -0.390 18.713 19.000 0.173 0.000 0.895 243 A HN 0.361 nan 8.150 nan 0.000 0.467 244 L N 0.030 121.186 121.223 -0.112 0.000 2.012 244 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 244 L C 2.796 179.528 176.870 -0.229 0.000 1.073 244 L CA 1.564 56.148 54.840 -0.426 0.000 0.748 244 L CB -0.617 40.809 42.059 -1.056 0.000 0.891 244 L HN 0.480 nan 8.230 nan 0.000 0.431 245 G N -0.355 108.420 108.800 -0.042 0.000 2.414 245 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.215 245 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.215 245 G C -0.644 174.325 174.900 0.114 0.000 1.188 245 G CA 0.702 45.922 45.100 0.200 0.000 0.783 245 G HN 0.315 nan 8.290 nan 0.000 0.537 246 P HA -0.067 nan 4.420 nan 0.000 0.215 246 P C 2.279 179.613 177.300 0.057 0.000 1.157 246 P CA 2.047 65.191 63.100 0.073 0.000 0.868 246 P CB -0.191 31.550 31.700 0.069 0.000 0.788 247 A N -0.556 122.297 122.820 0.056 0.000 1.873 247 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 247 A C 2.406 180.011 177.584 0.035 0.000 1.193 247 A CA 2.269 54.340 52.037 0.057 0.000 0.629 247 A CB -1.774 17.288 19.000 0.104 0.000 0.826 247 A HN 0.051 nan 8.150 nan 0.000 0.447 248 V N -0.269 119.655 119.914 0.016 0.000 2.343 248 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 248 V C 3.052 179.165 176.094 0.031 0.000 1.051 248 V CA 1.981 64.291 62.300 0.017 0.000 1.036 248 V CB -1.214 30.619 31.823 0.017 0.000 0.654 248 V HN 0.654 nan 8.190 nan 0.000 0.451 249 A N -0.112 122.734 122.820 0.043 0.000 1.877 249 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 249 A C 2.419 180.022 177.584 0.031 0.000 1.186 249 A CA 2.214 54.275 52.037 0.041 0.000 0.620 249 A CB -0.799 18.231 19.000 0.050 0.000 0.822 249 A HN 0.563 nan 8.150 nan 0.000 0.443 250 A N -0.404 122.435 122.820 0.031 0.000 1.841 250 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 250 A C 2.255 179.852 177.584 0.021 0.000 1.195 250 A CA 1.817 53.869 52.037 0.025 0.000 0.611 250 A CB -0.666 18.349 19.000 0.025 0.000 0.835 250 A HN 0.510 nan 8.150 nan 0.000 0.443 251 M N -1.072 118.541 119.600 0.022 0.000 2.143 251 M HA -0.254 4.226 4.480 -0.000 0.000 0.258 251 M C 2.417 178.727 176.300 0.016 0.000 1.071 251 M CA 1.785 57.096 55.300 0.019 0.000 1.088 251 M CB -0.486 32.127 32.600 0.021 0.000 1.360 251 M HN 0.374 nan 8.290 nan 0.000 0.404 252 R N -0.220 120.291 120.500 0.018 0.000 2.064 252 R HA -0.132 4.208 4.340 -0.000 0.000 0.228 252 R C 2.370 178.678 176.300 0.014 0.000 1.144 252 R CA 1.953 58.063 56.100 0.017 0.000 0.932 252 R CB -0.636 29.676 30.300 0.019 0.000 0.833 252 R HN 0.314 nan 8.270 nan 0.000 0.429 253 E N 0.493 120.702 120.200 0.015 0.000 2.086 253 E HA -0.287 4.063 4.350 -0.000 0.000 0.205 253 E C 1.877 178.483 176.600 0.010 0.000 1.027 253 E CA 1.507 57.914 56.400 0.013 0.000 0.830 253 E CB -0.488 29.220 29.700 0.014 0.000 0.751 253 E HN 0.545 nan 8.360 nan 0.000 0.456 254 A N 0.264 123.090 122.820 0.010 0.000 1.883 254 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 254 A C 2.425 180.013 177.584 0.007 0.000 1.186 254 A CA 2.289 54.330 52.037 0.008 0.000 0.624 254 A CB -0.574 18.430 19.000 0.007 0.000 0.822 254 A HN 0.502 nan 8.150 nan 0.000 0.444 255 M N -0.627 118.978 119.600 0.008 0.000 2.099 255 M HA -0.111 4.369 4.480 -0.000 0.000 0.262 255 M C 1.949 178.253 176.300 0.007 0.000 1.067 255 M CA 1.563 56.868 55.300 0.008 0.000 1.124 255 M CB -1.389 31.216 32.600 0.009 0.000 1.353 255 M HN 0.542 nan 8.290 nan 0.000 0.410 256 E N -0.101 120.103 120.200 0.008 0.000 2.150 256 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 256 E C 2.067 178.670 176.600 0.006 0.000 0.985 256 E CA 0.823 57.228 56.400 0.007 0.000 0.814 256 E CB -0.093 29.612 29.700 0.008 0.000 0.752 256 E HN 0.402 nan 8.360 nan 0.000 0.466 257 K N 0.989 121.392 120.400 0.005 0.000 2.057 257 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 257 K C 2.221 178.823 176.600 0.003 0.000 1.050 257 K CA 0.810 57.099 56.287 0.004 0.000 0.935 257 K CB -0.065 32.437 32.500 0.004 0.000 0.715 257 K HN 0.078 nan 8.250 nan 0.000 0.439 258 L N 1.865 123.090 121.223 0.004 0.000 2.083 258 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 258 L C 2.193 179.065 176.870 0.003 0.000 1.083 258 L CA 1.889 56.730 54.840 0.003 0.000 0.752 258 L CB -0.587 41.474 42.059 0.003 0.000 0.899 258 L HN 0.059 nan 8.230 nan 0.000 0.433 259 K N -0.255 120.148 120.400 0.004 0.000 2.057 259 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 259 K C 2.250 178.852 176.600 0.004 0.000 1.050 259 K CA 1.503 57.792 56.287 0.004 0.000 0.935 259 K CB -0.172 32.331 32.500 0.005 0.000 0.715 259 K HN 0.286 nan 8.250 nan 0.000 0.439 260 R N 0.152 120.654 120.500 0.003 0.000 2.073 260 R HA -0.090 4.250 4.340 -0.000 0.000 0.234 260 R C 1.564 177.865 176.300 0.002 0.000 1.134 260 R CA 1.803 57.905 56.100 0.003 0.000 0.952 260 R CB -0.250 30.052 30.300 0.003 0.000 0.850 260 R HN 0.328 nan 8.270 nan 0.000 0.433 261 D N -1.608 118.794 120.400 0.002 0.000 2.216 261 D HA 0.048 4.688 4.640 -0.000 0.000 0.208 261 D C 1.234 177.535 176.300 0.001 0.000 0.960 261 D CA 1.227 55.228 54.000 0.002 0.000 0.861 261 D CB -0.021 40.780 40.800 0.001 0.000 0.985 261 D HN 0.416 nan 8.370 nan 0.000 0.493 262 G N 0.884 109.685 108.800 0.002 0.000 2.148 262 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.254 262 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.254 262 G C 0.201 175.101 174.900 0.001 0.000 0.981 262 G CA 0.507 45.608 45.100 0.002 0.000 0.670 262 G HN 0.417 nan 8.290 nan 0.000 0.528 263 I N -0.652 119.918 120.570 0.000 0.000 2.918 263 I HA 0.531 4.701 4.170 -0.000 0.000 0.301 263 I C -1.925 174.191 176.117 -0.001 0.000 1.312 263 I CA -2.332 58.968 61.300 -0.001 0.000 1.007 263 I CB 2.116 40.115 38.000 -0.001 0.000 1.281 263 I HN -0.124 nan 8.210 nan 0.000 0.440 264 P HA 0.148 nan 4.420 nan 0.000 0.230 264 P C 0.805 178.103 177.300 -0.004 0.000 1.168 264 P CA 1.104 64.202 63.100 -0.003 0.000 0.793 264 P CB 0.242 31.940 31.700 -0.004 0.000 0.851 265 G N 0.390 109.187 108.800 -0.005 0.000 2.341 265 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.292 265 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.292 265 G C -0.137 174.759 174.900 -0.007 0.000 1.021 265 G CA -0.268 44.828 45.100 -0.005 0.000 0.905 265 G HN 0.230 nan 8.290 nan 0.000 0.508 266 L N 0.205 121.423 121.223 -0.010 0.000 2.483 266 L HA 0.290 4.630 4.340 -0.000 0.000 0.276 266 L C 1.004 177.865 176.870 -0.014 0.000 1.213 266 L CA 0.124 54.957 54.840 -0.013 0.000 0.843 266 L CB 0.468 42.516 42.059 -0.019 0.000 1.107 266 L HN 0.334 nan 8.230 nan 0.000 0.487 267 D N 1.603 121.994 120.400 -0.015 0.000 2.400 267 D HA 0.196 4.836 4.640 -0.000 0.000 0.238 267 D C 1.057 177.344 176.300 -0.020 0.000 1.157 267 D CA 0.680 54.671 54.000 -0.015 0.000 0.889 267 D CB 1.035 41.828 40.800 -0.013 0.000 1.199 267 D HN 0.538 nan 8.370 nan 0.000 0.436 268 K N 1.897 122.286 120.400 -0.018 0.000 2.281 268 K HA -0.135 4.185 4.320 -0.000 0.000 0.203 268 K C 1.855 178.439 176.600 -0.027 0.000 1.046 268 K CA 2.267 58.542 56.287 -0.021 0.000 0.938 268 K CB -1.282 31.208 32.500 -0.016 0.000 0.737 268 K HN 0.669 nan 8.250 nan 0.000 0.458 269 E N -0.164 120.020 120.200 -0.027 0.000 2.318 269 E HA 0.311 4.661 4.350 -0.000 0.000 0.193 269 E C 1.163 177.736 176.600 -0.045 0.000 0.998 269 E CA 0.425 56.805 56.400 -0.033 0.000 0.859 269 E CB -0.177 29.508 29.700 -0.025 0.000 0.812 269 E HN 0.715 nan 8.360 nan 0.000 0.492 270 M N 2.651 122.224 119.600 -0.044 0.000 2.557 270 M HA 0.292 4.772 4.480 -0.000 0.000 0.328 270 M C -0.466 175.789 176.300 -0.075 0.000 1.423 270 M CA 0.061 55.327 55.300 -0.057 0.000 1.418 270 M CB 0.743 33.318 32.600 -0.042 0.000 1.381 270 M HN 0.322 nan 8.290 nan 0.000 0.467 271 T N -0.550 113.938 114.554 -0.110 0.000 2.883 271 T HA 0.510 4.860 4.350 -0.000 0.000 0.301 271 T C -2.535 172.011 174.700 -0.256 0.000 1.158 271 T CA -1.667 60.348 62.100 -0.142 0.000 1.007 271 T CB 1.745 70.544 68.868 -0.114 0.000 1.186 271 T HN 0.092 nan 8.240 nan 0.000 0.499 272 P HA -0.093 nan 4.420 nan 0.000 0.215 272 P C 1.559 178.265 177.300 -0.990 0.000 1.153 272 P CA 1.129 63.777 63.100 -0.753 0.000 0.853 272 P CB 0.045 31.386 31.700 -0.598 0.000 0.788 273 Q N -0.671 118.852 119.800 -0.462 0.000 2.133 273 Q HA -0.221 4.119 4.340 -0.000 0.000 0.208 273 Q C 2.088 177.987 176.000 -0.167 0.000 0.991 273 Q CA 2.361 58.042 55.803 -0.203 0.000 0.867 273 Q CB -1.075 27.622 28.738 -0.068 0.000 0.911 273 Q HN 0.374 nan 8.270 nan 0.000 0.417 274 M N -1.457 118.034 119.600 -0.182 0.000 2.288 274 M HA 0.036 4.516 4.480 -0.000 0.000 0.266 274 M C 1.663 177.888 176.300 -0.125 0.000 1.072 274 M CA 1.409 56.642 55.300 -0.112 0.000 1.132 274 M CB -0.561 31.989 32.600 -0.083 0.000 1.386 274 M HN 0.157 nan 8.290 nan 0.000 0.432 275 L N 0.024 121.101 121.223 -0.243 0.000 2.083 275 L HA 0.014 4.354 4.340 -0.000 0.000 0.209 275 L C 1.973 178.844 176.870 0.003 0.000 1.083 275 L CA 1.933 56.666 54.840 -0.179 0.000 0.752 275 L CB -0.588 41.305 42.059 -0.276 0.000 0.899 275 L HN 0.436 nan 8.230 nan 0.000 0.433 276 F N -1.770 118.172 119.950 -0.013 0.000 2.367 276 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 276 F C 2.327 178.119 175.800 -0.014 0.000 1.094 276 F CA -0.317 57.675 58.000 -0.014 0.000 1.409 276 F CB -0.181 38.812 39.000 -0.012 0.000 1.064 276 F HN -0.023 nan 8.300 nan 0.000 0.528 277 R N 0.685 121.261 120.500 0.127 0.000 2.090 277 R HA -0.055 4.285 4.340 -0.000 0.000 0.228 277 R C 2.234 178.560 176.300 0.045 0.000 1.110 277 R CA 0.615 56.755 56.100 0.067 0.000 0.973 277 R CB -1.171 29.147 30.300 0.029 0.000 0.869 277 R HN 0.103 nan 8.270 nan 0.000 0.440 278 V N -0.332 119.601 119.914 0.032 0.000 2.332 278 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 278 V C 1.449 177.560 176.094 0.028 0.000 1.055 278 V CA 1.574 63.885 62.300 0.019 0.000 1.038 278 V CB -0.359 31.466 31.823 0.002 0.000 0.651 278 V HN 0.327 nan 8.190 nan 0.000 0.450 279 C N 1.368 120.700 119.300 0.054 0.000 2.269 279 C HA 0.500 4.960 4.460 -0.000 0.000 0.378 279 C C 1.615 176.629 174.990 0.039 0.000 1.319 279 C CA -0.377 58.670 59.018 0.047 0.000 1.721 279 C CB -1.857 25.929 27.740 0.075 0.000 1.998 279 C HN 0.809 nan 8.230 nan 0.000 0.582 280 G N 1.658 110.477 108.800 0.032 0.000 2.386 280 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.295 280 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.295 280 G C 0.645 175.558 174.900 0.020 0.000 0.979 280 G CA 0.436 45.549 45.100 0.021 0.000 1.193 280 G HN 0.554 nan 8.290 nan 0.000 0.508 281 L N -0.061 121.186 121.223 0.040 0.000 2.046 281 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 281 L C 2.165 179.044 176.870 0.015 0.000 1.077 281 L CA 2.671 57.530 54.840 0.032 0.000 0.747 281 L CB -0.216 41.889 42.059 0.077 0.000 0.896 281 L HN 0.382 nan 8.230 nan 0.000 0.432 282 D N -0.748 119.664 120.400 0.019 0.000 2.269 282 D HA -0.145 4.495 4.640 -0.000 0.000 0.208 282 D C 1.901 178.203 176.300 0.004 0.000 0.963 282 D CA 0.881 54.888 54.000 0.011 0.000 0.864 282 D CB 0.234 41.042 40.800 0.013 0.000 0.936 282 D HN 0.525 nan 8.370 nan 0.000 0.505 283 E N -0.065 120.136 120.200 0.002 0.000 2.190 283 E HA 0.033 4.383 4.350 -0.000 0.000 0.191 283 E C 2.106 178.701 176.600 -0.009 0.000 0.978 283 E CA 0.152 56.550 56.400 -0.003 0.000 0.839 283 E CB 0.301 29.999 29.700 -0.002 0.000 0.787 283 E HN -0.055 nan 8.360 nan 0.000 0.473 284 S N 1.210 116.903 115.700 -0.012 0.000 2.356 284 S HA -0.183 4.287 4.470 -0.000 0.000 0.223 284 S C 2.065 176.653 174.600 -0.021 0.000 1.032 284 S CA 1.580 59.767 58.200 -0.021 0.000 1.005 284 S CB -0.186 62.994 63.200 -0.033 0.000 0.867 284 S HN 0.384 nan 8.310 nan 0.000 0.449 285 M N 0.798 120.388 119.600 -0.017 0.000 2.319 285 M HA 0.067 4.547 4.480 -0.000 0.000 0.265 285 M C 1.936 178.230 176.300 -0.011 0.000 1.068 285 M CA 1.438 56.729 55.300 -0.015 0.000 1.118 285 M CB -0.586 32.007 32.600 -0.012 0.000 1.395 285 M HN 0.051 nan 8.290 nan 0.000 0.435 286 K N 1.386 121.781 120.400 -0.008 0.000 2.026 286 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 286 K C 1.912 178.507 176.600 -0.009 0.000 1.048 286 K CA 1.599 57.882 56.287 -0.007 0.000 0.929 286 K CB -0.128 32.369 32.500 -0.005 0.000 0.713 286 K HN 0.212 nan 8.250 nan 0.000 0.439 287 V N 1.851 121.759 119.914 -0.011 0.000 2.282 287 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 287 V C 2.213 178.299 176.094 -0.013 0.000 1.057 287 V CA 2.302 64.595 62.300 -0.012 0.000 1.032 287 V CB -0.499 31.315 31.823 -0.015 0.000 0.645 287 V HN 0.527 nan 8.190 nan 0.000 0.447 288 D N -0.240 120.151 120.400 -0.016 0.000 2.123 288 D HA -0.099 4.541 4.640 -0.000 0.000 0.200 288 D C 2.126 178.418 176.300 -0.013 0.000 0.976 288 D CA 1.443 55.433 54.000 -0.017 0.000 0.831 288 D CB 0.274 41.062 40.800 -0.021 0.000 0.974 288 D HN 0.419 nan 8.370 nan 0.000 0.469 289 A N 0.556 123.370 122.820 -0.011 0.000 1.970 289 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 289 A C 2.180 179.759 177.584 -0.008 0.000 1.170 289 A CA 0.863 52.895 52.037 -0.009 0.000 0.645 289 A CB -0.477 18.519 19.000 -0.007 0.000 0.816 289 A HN 0.243 nan 8.150 nan 0.000 0.447 290 Q N -0.694 119.102 119.800 -0.008 0.000 2.124 290 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 290 Q C 2.305 178.301 176.000 -0.007 0.000 0.977 290 Q CA 1.388 57.187 55.803 -0.007 0.000 0.850 290 Q CB -0.266 28.468 28.738 -0.007 0.000 0.901 290 Q HN 0.691 nan 8.270 nan 0.000 0.429 291 A N 0.324 123.139 122.820 -0.009 0.000 1.897 291 A HA 0.065 4.385 4.320 -0.000 0.000 0.215 291 A C 1.325 178.904 177.584 -0.008 0.000 1.181 291 A CA 1.041 53.073 52.037 -0.009 0.000 0.620 291 A CB -0.807 18.187 19.000 -0.011 0.000 0.821 291 A HN 0.421 nan 8.150 nan 0.000 0.443 292 G N 0.000 108.795 108.800 -0.009 0.000 5.446 292 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 292 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 292 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925