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 2wjz_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLAKRIIACL DVKDGRVVKG TNFENLRDSG DPVELGKFYS EIGIDELVFL DATA SEQUENCE DITASVEKRK TMLELVEKVA EQIDIPFTVG GGIHDFETAS ELILRGADKV DATA SEQUENCE SINTAAVENP SLITQIAQTF GSQAVVVAID AKRVDGEFMV FTYSGKKNTG DATA SEQUENCE ILLRDWVVEV EKRGAGEILL TSIDRDGTKS GYDTEMIRFV RPLTTLPIIA DATA SEQUENCE SGGAGKMEHF LEAFLAGADA ALAASVFHFR EIDVRELKEY LKKHGVNVRL DATA SEQUENCE E 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 -0.039 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.036 0.000 1.302 2 L N 2.721 123.921 121.223 -0.038 0.000 2.490 2 L HA 0.610 4.966 4.340 0.026 0.000 0.274 2 L C 0.229 177.063 176.870 -0.060 0.000 1.201 2 L CA 1.082 55.897 54.840 -0.042 0.000 0.869 2 L CB 0.975 43.013 42.059 -0.034 0.000 1.123 2 L HN 0.841 nan 8.230 nan 0.000 0.484 3 A N 5.315 128.097 122.820 -0.062 0.000 2.340 3 A HA 0.400 4.736 4.320 0.026 0.000 0.268 3 A C -0.006 177.514 177.584 -0.108 0.000 1.100 3 A CA -0.664 51.320 52.037 -0.089 0.000 0.803 3 A CB 0.163 19.118 19.000 -0.075 0.000 1.043 3 A HN 0.582 nan 8.150 nan 0.000 0.488 4 K N 1.820 122.101 120.400 -0.199 0.000 2.298 4 K HA 0.234 4.569 4.320 0.026 0.000 0.280 4 K C -0.199 176.320 176.600 -0.135 0.000 1.032 4 K CA 0.155 56.278 56.287 -0.273 0.000 0.958 4 K CB 0.883 32.893 32.500 -0.816 0.000 0.978 4 K HN 0.663 nan 8.250 nan 0.000 0.472 5 R N 1.948 122.479 120.500 0.051 0.000 2.407 5 R HA 0.389 4.745 4.340 0.026 0.000 0.303 5 R C -0.018 176.420 176.300 0.231 0.000 0.981 5 R CA -0.775 55.384 56.100 0.099 0.000 0.905 5 R CB 0.866 31.208 30.300 0.071 0.000 1.099 5 R HN 0.359 nan 8.270 nan 0.000 0.459 6 I N 5.004 125.662 120.570 0.147 0.000 2.304 6 I HA 0.301 4.487 4.170 0.026 0.000 0.291 6 I C 0.107 176.255 176.117 0.051 0.000 1.018 6 I CA -0.450 60.953 61.300 0.170 0.000 1.260 6 I CB 0.715 38.736 38.000 0.035 0.000 1.390 6 I HN 0.519 nan 8.210 nan 0.000 0.475 7 I N 5.080 125.724 120.570 0.123 0.000 2.433 7 I HA 0.547 4.733 4.170 0.026 0.000 0.292 7 I C 0.303 176.441 176.117 0.036 0.000 1.001 7 I CA -0.678 60.644 61.300 0.037 0.000 1.119 7 I CB 2.065 40.103 38.000 0.063 0.000 1.289 7 I HN 0.621 nan 8.210 nan 0.000 0.438 8 A N 5.203 127.945 122.820 -0.129 0.000 2.290 8 A HA 0.474 4.810 4.320 0.026 0.000 0.310 8 A C -0.616 176.943 177.584 -0.041 0.000 1.202 8 A CA -0.386 51.562 52.037 -0.149 0.000 0.837 8 A CB 1.005 19.658 19.000 -0.577 0.000 1.139 8 A HN 0.846 nan 8.150 nan 0.000 0.509 9 C N 5.431 124.770 119.300 0.066 0.000 2.264 9 C HA 0.586 5.061 4.460 0.026 0.000 0.324 9 C C -0.429 174.647 174.990 0.143 0.000 1.267 9 C CA -0.783 58.267 59.018 0.053 0.000 1.618 9 C CB -1.073 26.710 27.740 0.072 0.000 2.278 9 C HN 0.695 nan 8.230 nan 0.000 0.499 10 L N 6.868 128.080 121.223 -0.018 0.000 2.270 10 L HA 0.340 4.695 4.340 0.026 0.000 0.286 10 L C 0.093 177.011 176.870 0.080 0.000 1.059 10 L CA 0.485 55.337 54.840 0.021 0.000 0.839 10 L CB 0.530 42.518 42.059 -0.119 0.000 1.221 10 L HN 0.705 nan 8.230 nan 0.000 0.431 11 D N 4.056 124.518 120.400 0.103 0.000 2.338 11 D HA 0.191 4.847 4.640 0.026 0.000 0.255 11 D C 0.183 176.543 176.300 0.101 0.000 1.237 11 D CA 0.065 54.128 54.000 0.105 0.000 0.883 11 D CB 2.307 43.166 40.800 0.097 0.000 1.087 11 D HN 0.278 nan 8.370 nan 0.000 0.485 12 V N 0.243 120.235 119.914 0.129 0.000 2.350 12 V HA 0.417 4.553 4.120 0.026 0.000 0.285 12 V C -0.214 175.935 176.094 0.091 0.000 1.014 12 V CA -0.925 61.446 62.300 0.120 0.000 0.831 12 V CB 1.700 33.625 31.823 0.170 0.000 1.000 12 V HN 0.266 nan 8.190 nan 0.000 0.433 13 K N 3.536 123.979 120.400 0.070 0.000 2.235 13 K HA 0.386 4.722 4.320 0.026 0.000 0.266 13 K C -0.302 176.326 176.600 0.046 0.000 0.980 13 K CA -0.338 55.984 56.287 0.058 0.000 0.849 13 K CB 0.736 33.268 32.500 0.054 0.000 1.098 13 K HN 0.912 nan 8.250 nan 0.000 0.445 14 D N 3.238 123.663 120.400 0.041 0.000 2.870 14 D HA -0.172 4.483 4.640 0.026 0.000 0.228 14 D C 0.407 176.720 176.300 0.023 0.000 1.147 14 D CA 1.483 55.501 54.000 0.029 0.000 0.757 14 D CB -1.178 39.637 40.800 0.026 0.000 1.091 14 D HN 1.097 nan 8.370 nan 0.000 0.429 15 G N -0.050 108.766 108.800 0.026 0.000 2.198 15 G HA2 -0.352 3.624 3.960 0.026 0.000 0.260 15 G HA3 -0.352 3.624 3.960 0.026 0.000 0.260 15 G C 0.205 175.118 174.900 0.021 0.000 1.025 15 G CA 0.710 45.818 45.100 0.013 0.000 0.769 15 G HN 0.488 nan 8.290 nan 0.000 0.507 16 R N -1.110 119.412 120.500 0.037 0.000 2.725 16 R HA 0.484 4.840 4.340 0.026 0.000 0.277 16 R C -0.225 176.104 176.300 0.048 0.000 0.987 16 R CA -0.881 55.241 56.100 0.036 0.000 0.901 16 R CB 2.138 32.455 30.300 0.029 0.000 1.207 16 R HN 0.078 nan 8.270 nan 0.000 0.463 17 V N 3.762 123.697 119.914 0.035 0.000 2.421 17 V HA 0.025 4.160 4.120 0.026 0.000 0.271 17 V C 0.537 176.647 176.094 0.027 0.000 1.031 17 V CA -0.174 62.133 62.300 0.012 0.000 1.032 17 V CB 0.990 32.784 31.823 -0.050 0.000 1.009 17 V HN 0.439 nan 8.190 nan 0.000 0.477 18 V N 6.872 126.812 119.914 0.044 0.000 2.509 18 V HA 0.265 4.400 4.120 0.026 0.000 0.297 18 V C 1.256 177.414 176.094 0.107 0.000 1.014 18 V CA 1.357 63.699 62.300 0.070 0.000 1.127 18 V CB -0.195 31.674 31.823 0.076 0.000 0.925 18 V HN 1.189 nan 8.190 nan 0.000 0.480 19 K N 2.291 122.765 120.400 0.124 0.000 3.612 19 K HA -0.147 4.189 4.320 0.026 0.000 0.274 19 K C 1.936 178.672 176.600 0.227 0.000 1.123 19 K CA 1.776 58.176 56.287 0.189 0.000 1.059 19 K CB -2.145 30.539 32.500 0.308 0.000 1.330 19 K HN 2.759 nan 8.250 nan 0.000 0.477 20 G N -2.490 106.414 108.800 0.172 0.000 2.584 20 G HA2 0.279 4.254 3.960 0.026 0.000 0.229 20 G HA3 0.279 4.254 3.960 0.026 0.000 0.229 20 G C 0.314 175.375 174.900 0.268 0.000 1.320 20 G CA 0.565 45.760 45.100 0.159 0.000 0.891 20 G HN 1.746 nan 8.290 nan 0.000 0.573 21 T N -0.458 114.250 114.554 0.257 0.000 2.841 21 T HA 0.615 4.981 4.350 0.026 0.000 0.296 21 T C 0.122 174.934 174.700 0.188 0.000 1.166 21 T CA -0.288 61.997 62.100 0.308 0.000 1.007 21 T CB 1.681 70.720 68.868 0.285 0.000 1.253 21 T HN 0.551 nan 8.240 nan 0.000 0.511 22 N N 0.247 118.951 118.700 0.007 0.000 2.275 22 N HA 0.298 5.053 4.740 0.026 0.000 0.236 22 N C -0.914 174.392 175.510 -0.339 0.000 1.154 22 N CA -0.113 52.838 53.050 -0.164 0.000 0.866 22 N CB -0.000 38.391 38.487 -0.160 0.000 1.093 22 N HN 0.404 nan 8.380 nan 0.000 0.515 23 F N 1.076 121.041 119.950 0.026 0.000 2.573 23 F HA 0.244 4.786 4.527 0.025 0.000 0.349 23 F C 1.819 177.542 175.800 -0.129 0.000 1.213 23 F CA -0.421 57.518 58.000 -0.101 0.000 1.300 23 F CB -0.281 38.548 39.000 -0.286 0.000 1.661 23 F HN 0.100 nan 8.300 nan 0.000 0.616 24 E N 1.462 121.672 120.200 0.016 0.000 2.169 24 E HA -0.315 4.051 4.350 0.026 0.000 0.202 24 E C 1.766 178.356 176.600 -0.017 0.000 1.016 24 E CA 1.934 58.332 56.400 -0.004 0.000 0.817 24 E CB -0.886 nan 29.700 nan 0.000 0.736 24 E HN 0.701 nan 8.360 nan 0.000 0.462 25 N N 0.152 118.837 118.700 -0.024 0.000 2.521 25 N HA 0.026 4.782 4.740 0.026 0.000 0.188 25 N C 0.429 175.863 175.510 -0.127 0.000 1.146 25 N CA 0.215 53.228 53.050 -0.060 0.000 0.893 25 N CB -0.185 38.272 38.487 -0.050 0.000 0.975 25 N HN 0.451 nan 8.380 nan 0.000 0.451 26 L N -0.248 120.887 121.223 -0.146 0.000 2.343 26 L HA 0.389 4.745 4.340 0.026 0.000 0.275 26 L C 1.999 178.819 176.870 -0.083 0.000 1.056 26 L CA -0.644 54.099 54.840 -0.161 0.000 0.804 26 L CB 1.162 43.097 42.059 -0.206 0.000 1.203 26 L HN 0.022 nan 8.230 nan 0.000 0.440 27 R N 0.781 121.239 120.500 -0.069 0.000 2.285 27 R HA -0.056 4.300 4.340 0.026 0.000 0.213 27 R C 0.212 176.489 176.300 -0.037 0.000 1.068 27 R CA 1.323 57.397 56.100 -0.044 0.000 1.004 27 R CB -0.729 29.549 30.300 -0.036 0.000 0.873 27 R HN 0.752 nan 8.270 nan 0.000 0.467 28 D N -1.822 118.550 120.400 -0.045 0.000 2.354 28 D HA 0.038 4.694 4.640 0.026 0.000 0.230 28 D C 0.414 176.696 176.300 -0.030 0.000 1.361 28 D CA 0.357 54.338 54.000 -0.031 0.000 0.992 28 D CB 1.107 41.892 40.800 -0.026 0.000 1.409 28 D HN 0.039 nan 8.370 nan 0.000 0.573 29 S N 1.352 117.045 115.700 -0.011 0.000 2.603 29 S HA 0.100 4.586 4.470 0.026 0.000 0.229 29 S C 1.449 176.069 174.600 0.034 0.000 0.972 29 S CA 0.862 59.073 58.200 0.020 0.000 0.935 29 S CB 0.194 63.420 63.200 0.043 0.000 0.769 29 S HN 0.394 nan 8.310 nan 0.000 0.536 30 G N 0.173 108.982 108.800 0.014 0.000 3.228 30 G HA2 0.158 4.133 3.960 0.026 0.000 0.245 30 G HA3 0.158 4.133 3.960 0.026 0.000 0.245 30 G C -0.247 174.657 174.900 0.006 0.000 1.051 30 G CA -0.224 44.886 45.100 0.017 0.000 0.809 30 G HN 0.479 nan 8.290 nan 0.000 0.531 31 D N 1.225 121.621 120.400 -0.006 0.000 2.346 31 D HA 0.222 4.878 4.640 0.026 0.000 0.260 31 D C -1.194 175.107 176.300 0.003 0.000 1.252 31 D CA -2.165 51.830 54.000 -0.008 0.000 0.895 31 D CB 1.967 42.754 40.800 -0.023 0.000 1.097 31 D HN -0.025 nan 8.370 nan 0.000 0.489 32 P HA -0.160 nan 4.420 nan 0.000 0.215 32 P C 1.499 178.868 177.300 0.116 0.000 1.153 32 P CA 0.625 63.802 63.100 0.127 0.000 0.853 32 P CB 0.320 32.112 31.700 0.153 0.000 0.788 33 V N -0.127 119.787 119.914 0.001 0.000 2.358 33 V HA -0.203 3.933 4.120 0.026 0.000 0.246 33 V C 2.422 178.504 176.094 -0.020 0.000 1.047 33 V CA 1.717 63.990 62.300 -0.044 0.000 1.035 33 V CB -1.049 30.718 31.823 -0.092 0.000 0.658 33 V HN 0.176 nan 8.190 nan 0.000 0.452 34 E N -0.273 119.911 120.200 -0.028 0.000 2.107 34 E HA -0.185 4.181 4.350 0.026 0.000 0.191 34 E C 2.148 178.717 176.600 -0.052 0.000 0.982 34 E CA 0.888 57.265 56.400 -0.039 0.000 0.809 34 E CB 0.004 29.671 29.700 -0.054 0.000 0.756 34 E HN 0.414 nan 8.360 nan 0.000 0.459 35 L N 0.379 121.556 121.223 -0.076 0.000 2.056 35 L HA -0.019 4.337 4.340 0.026 0.000 0.207 35 L C 2.184 178.935 176.870 -0.198 0.000 1.078 35 L CA 2.258 56.980 54.840 -0.197 0.000 0.749 35 L CB -0.968 40.977 42.059 -0.189 0.000 0.901 35 L HN 0.133 nan 8.230 nan 0.000 0.433 36 G N -1.326 107.482 108.800 0.014 0.000 2.422 36 G HA2 -0.310 3.665 3.960 0.026 0.000 0.218 36 G HA3 -0.310 3.665 3.960 0.026 0.000 0.218 36 G C 1.788 176.725 174.900 0.062 0.000 1.146 36 G CA 0.917 46.092 45.100 0.124 0.000 0.769 36 G HN 0.307 nan 8.290 nan 0.000 0.547 37 K N -0.071 120.345 120.400 0.026 0.000 2.097 37 K HA -0.011 4.325 4.320 0.026 0.000 0.206 37 K C 2.190 178.805 176.600 0.025 0.000 1.049 37 K CA 1.176 57.473 56.287 0.016 0.000 0.933 37 K CB -0.629 31.875 32.500 0.007 0.000 0.717 37 K HN 0.400 nan 8.250 nan 0.000 0.442 38 F N -0.078 119.765 119.950 -0.179 0.000 2.128 38 F HA 0.005 4.548 4.527 0.025 0.000 0.295 38 F C 1.891 177.576 175.800 -0.190 0.000 1.100 38 F CA 1.270 59.120 58.000 -0.250 0.000 1.260 38 F CB -0.524 38.214 39.000 -0.437 0.000 1.009 38 F HN 0.160 nan 8.300 nan 0.000 0.476 39 Y N 0.057 120.210 120.300 -0.244 0.000 2.207 39 Y HA -0.216 4.349 4.550 0.026 0.000 0.287 39 Y C 3.076 178.791 175.900 -0.308 0.000 1.156 39 Y CA 1.204 59.100 58.100 -0.340 0.000 1.182 39 Y CB -1.524 36.822 38.460 -0.190 0.000 0.979 39 Y HN 0.217 nan 8.280 nan 0.000 0.521 40 S N 0.030 115.705 115.700 -0.043 0.000 2.368 40 S HA -0.216 4.269 4.470 0.026 0.000 0.225 40 S C 2.320 176.842 174.600 -0.130 0.000 1.030 40 S CA 1.622 59.781 58.200 -0.068 0.000 0.999 40 S CB -0.313 62.873 63.200 -0.023 0.000 0.844 40 S HN 0.551 nan 8.310 nan 0.000 0.459 41 E N 1.415 121.507 120.200 -0.180 0.000 2.153 41 E HA -0.070 4.296 4.350 0.026 0.000 0.194 41 E C 1.893 178.334 176.600 -0.265 0.000 0.988 41 E CA 1.510 57.793 56.400 -0.194 0.000 0.811 41 E CB -1.095 28.504 29.700 -0.167 0.000 0.746 41 E HN 0.994 nan 8.360 nan 0.000 0.466 42 I N -5.316 115.010 120.570 -0.408 0.000 3.860 42 I HA 0.554 4.740 4.170 0.026 0.000 0.319 42 I C 1.748 177.727 176.117 -0.231 0.000 1.279 42 I CA 0.898 61.979 61.300 -0.365 0.000 1.220 42 I CB 0.772 38.438 38.000 -0.557 0.000 1.027 42 I HN 0.294 nan 8.210 nan 0.000 0.428 43 G N 1.813 110.491 108.800 -0.203 0.000 2.164 43 G HA2 -0.085 3.890 3.960 0.026 0.000 0.154 43 G HA3 -0.085 3.890 3.960 0.026 0.000 0.154 43 G C -0.041 174.749 174.900 -0.183 0.000 1.014 43 G CA -0.373 44.632 45.100 -0.160 0.000 0.683 43 G HN 0.200 nan 8.290 nan 0.000 0.500 44 I N 1.758 122.191 120.570 -0.228 0.000 2.710 44 I HA 0.138 4.324 4.170 0.026 0.000 0.286 44 I C 0.954 176.987 176.117 -0.140 0.000 1.181 44 I CA 0.194 61.338 61.300 -0.261 0.000 1.430 44 I CB 0.766 38.564 38.000 -0.337 0.000 1.367 44 I HN 0.041 nan 8.210 nan 0.000 0.577 45 D N 4.202 124.536 120.400 -0.110 0.000 2.271 45 D HA 0.068 4.723 4.640 0.026 0.000 0.206 45 D C 0.412 176.701 176.300 -0.020 0.000 0.967 45 D CA 0.961 54.930 54.000 -0.051 0.000 0.867 45 D CB 0.697 41.479 40.800 -0.031 0.000 0.960 45 D HN 0.588 nan 8.370 nan 0.000 0.509 46 E N -0.484 119.701 120.200 -0.025 0.000 2.407 46 E HA 0.433 4.799 4.350 0.026 0.000 0.279 46 E C -1.115 175.483 176.600 -0.003 0.000 1.012 46 E CA -0.561 55.849 56.400 0.017 0.000 0.800 46 E CB 2.421 32.138 29.700 0.027 0.000 1.276 46 E HN -0.135 nan 8.360 nan 0.000 0.452 47 L N 1.214 122.469 121.223 0.052 0.000 2.342 47 L HA 0.669 5.025 4.340 0.026 0.000 0.271 47 L C -0.924 175.927 176.870 -0.033 0.000 1.008 47 L CA -1.069 53.742 54.840 -0.048 0.000 0.818 47 L CB 1.989 44.016 42.059 -0.052 0.000 1.296 47 L HN 0.216 nan 8.230 nan 0.000 0.427 48 V N 2.385 122.183 119.914 -0.193 0.000 2.482 48 V HA 0.394 4.530 4.120 0.026 0.000 0.295 48 V C -0.863 175.114 176.094 -0.194 0.000 1.026 48 V CA -0.428 61.831 62.300 -0.068 0.000 0.856 48 V CB 1.527 33.350 31.823 -0.001 0.000 1.001 48 V HN 0.379 nan 8.190 nan 0.000 0.424 49 F N 5.415 125.456 119.950 0.153 0.000 2.404 49 F HA 0.594 5.134 4.527 0.021 0.000 0.354 49 F C -0.195 175.662 175.800 0.095 0.000 1.122 49 F CA -0.709 57.366 58.000 0.126 0.000 1.080 49 F CB 1.405 40.486 39.000 0.135 0.000 1.131 49 F HN 0.190 nan 8.300 nan 0.000 0.471 50 L N 3.665 125.016 121.223 0.213 0.000 2.295 50 L HA 0.308 4.664 4.340 0.026 0.000 0.281 50 L C -0.454 176.498 176.870 0.137 0.000 1.018 50 L CA -0.650 54.277 54.840 0.146 0.000 0.841 50 L CB 0.941 43.061 42.059 0.101 0.000 1.218 50 L HN 0.493 nan 8.230 nan 0.000 0.424 51 D N 3.087 123.560 120.400 0.122 0.000 2.210 51 D HA 0.479 5.135 4.640 0.026 0.000 0.249 51 D C 0.616 176.966 176.300 0.084 0.000 1.062 51 D CA -0.214 53.847 54.000 0.101 0.000 0.891 51 D CB 0.990 41.843 40.800 0.088 0.000 1.186 51 D HN 0.497 nan 8.370 nan 0.000 0.432 52 I N -0.203 120.413 120.570 0.077 0.000 3.426 52 I HA 0.277 4.462 4.170 0.026 0.000 0.329 52 I C -0.426 175.729 176.117 0.063 0.000 1.553 52 I CA -0.644 60.699 61.300 0.071 0.000 1.019 52 I CB 0.585 38.626 38.000 0.069 0.000 1.376 52 I HN 0.060 nan 8.210 nan 0.000 0.525 53 T N 2.957 117.547 114.554 0.060 0.000 2.834 53 T HA 0.411 4.777 4.350 0.026 0.000 0.298 53 T C 0.915 175.644 174.700 0.049 0.000 0.966 53 T CA -0.007 62.123 62.100 0.049 0.000 1.141 53 T CB 1.000 69.894 68.868 0.043 0.000 0.905 53 T HN 0.497 nan 8.240 nan 0.000 0.535 54 A N 3.671 126.516 122.820 0.042 0.000 2.563 54 A HA 0.152 4.488 4.320 0.026 0.000 0.256 54 A C 1.772 179.377 177.584 0.035 0.000 1.056 54 A CA 0.098 52.158 52.037 0.039 0.000 0.775 54 A CB -0.261 18.758 19.000 0.032 0.000 0.973 54 A HN 1.078 nan 8.150 nan 0.000 0.516 55 S N 2.283 118.005 115.700 0.037 0.000 2.461 55 S HA -0.260 4.225 4.470 0.026 0.000 0.249 55 S C 1.893 176.507 174.600 0.023 0.000 1.012 55 S CA 1.705 59.924 58.200 0.032 0.000 0.982 55 S CB -1.560 61.653 63.200 0.021 0.000 0.764 55 S HN 1.620 nan 8.310 nan 0.000 0.506 56 V N 1.381 121.307 119.914 0.020 0.000 2.233 56 V HA -0.196 3.940 4.120 0.026 0.000 0.252 56 V C 2.831 178.936 176.094 0.018 0.000 1.063 56 V CA 3.485 65.795 62.300 0.017 0.000 1.032 56 V CB -1.852 nan 31.823 nan 0.000 0.645 56 V HN 0.740 nan 8.190 nan 0.000 0.446 57 E N -0.592 119.620 120.200 0.020 0.000 2.364 57 E HA -0.023 4.343 4.350 0.026 0.000 0.196 57 E C 2.231 178.845 176.600 0.024 0.000 0.990 57 E CA 0.890 57.302 56.400 0.020 0.000 0.886 57 E CB -0.381 29.330 29.700 0.018 0.000 0.866 57 E HN 0.830 nan 8.360 nan 0.000 0.493 58 K N 0.259 120.677 120.400 0.030 0.000 2.077 58 K HA -0.307 4.029 4.320 0.026 0.000 0.213 58 K C 2.449 179.071 176.600 0.036 0.000 1.051 58 K CA 1.901 58.211 56.287 0.038 0.000 0.929 58 K CB -0.152 32.379 32.500 0.052 0.000 0.715 58 K HN 0.226 nan 8.250 nan 0.000 0.451 59 R N 0.404 120.925 120.500 0.034 0.000 2.081 59 R HA -0.137 4.218 4.340 0.026 0.000 0.235 59 R C 2.549 178.862 176.300 0.021 0.000 1.131 59 R CA 2.121 58.240 56.100 0.032 0.000 0.960 59 R CB -0.261 30.058 30.300 0.032 0.000 0.856 59 R HN 0.301 nan 8.270 nan 0.000 0.436 60 K N -0.241 120.170 120.400 0.018 0.000 2.103 60 K HA -0.046 4.290 4.320 0.026 0.000 0.204 60 K C 2.080 178.685 176.600 0.008 0.000 1.052 60 K CA 1.751 58.045 56.287 0.012 0.000 0.945 60 K CB -1.245 nan 32.500 nan 0.000 0.722 60 K HN 0.336 nan 8.250 nan 0.000 0.443 61 T N 1.046 115.606 114.554 0.011 0.000 2.746 61 T HA -0.082 4.284 4.350 0.026 0.000 0.267 61 T C 2.173 176.874 174.700 0.001 0.000 1.039 61 T CA 1.668 63.772 62.100 0.007 0.000 1.142 61 T CB -0.245 68.632 68.868 0.016 0.000 0.866 61 T HN 0.431 nan 8.240 nan 0.000 0.444 62 M N 0.273 119.879 119.600 0.010 0.000 2.200 62 M HA 0.095 4.591 4.480 0.026 0.000 0.265 62 M C 2.105 178.401 176.300 -0.007 0.000 1.066 62 M CA 1.239 56.543 55.300 0.007 0.000 1.127 62 M CB -0.428 32.186 32.600 0.023 0.000 1.379 62 M HN 0.174 nan 8.290 nan 0.000 0.420 63 L N 0.160 121.380 121.223 -0.005 0.000 2.141 63 L HA -0.165 4.191 4.340 0.026 0.000 0.209 63 L C 3.070 179.929 176.870 -0.018 0.000 1.094 63 L CA 1.557 56.392 54.840 -0.009 0.000 0.763 63 L CB -1.128 40.929 42.059 -0.003 0.000 0.908 63 L HN 0.407 nan 8.230 nan 0.000 0.437 64 E N 0.584 120.772 120.200 -0.020 0.000 2.031 64 E HA -0.276 4.090 4.350 0.026 0.000 0.193 64 E C 2.030 178.594 176.600 -0.059 0.000 0.994 64 E CA 1.691 58.073 56.400 -0.031 0.000 0.800 64 E CB -0.994 nan 29.700 nan 0.000 0.752 64 E HN 0.368 nan 8.360 nan 0.000 0.447 65 L N 0.455 121.635 121.223 -0.072 0.000 1.989 65 L HA -0.144 4.211 4.340 0.026 0.000 0.211 65 L C 2.697 179.452 176.870 -0.192 0.000 1.071 65 L CA 2.087 56.841 54.840 -0.143 0.000 0.749 65 L CB -0.488 41.487 42.059 -0.140 0.000 0.890 65 L HN 0.252 nan 8.230 nan 0.000 0.431 66 V N -0.294 119.561 119.914 -0.098 0.000 2.343 66 V HA -0.291 3.844 4.120 0.026 0.000 0.247 66 V C 2.625 178.710 176.094 -0.015 0.000 1.051 66 V CA 2.088 64.383 62.300 -0.008 0.000 1.036 66 V CB -0.679 31.186 31.823 0.071 0.000 0.654 66 V HN 0.572 nan 8.190 nan 0.000 0.451 67 E N 0.055 120.236 120.200 -0.032 0.000 2.072 67 E HA -0.189 4.177 4.350 0.026 0.000 0.191 67 E C 2.479 179.044 176.600 -0.060 0.000 0.985 67 E CA 1.377 57.763 56.400 -0.025 0.000 0.801 67 E CB 0.089 29.778 29.700 -0.020 0.000 0.750 67 E HN 0.443 nan 8.360 nan 0.000 0.452 68 K N -0.412 119.930 120.400 -0.097 0.000 2.155 68 K HA -0.042 4.293 4.320 0.026 0.000 0.203 68 K C 2.054 178.547 176.600 -0.177 0.000 1.052 68 K CA 0.841 57.059 56.287 -0.115 0.000 0.948 68 K CB -0.400 32.033 32.500 -0.111 0.000 0.728 68 K HN 0.097 nan 8.250 nan 0.000 0.448 69 V N 0.674 120.410 119.914 -0.296 0.000 2.323 69 V HA -0.110 4.025 4.120 0.026 0.000 0.244 69 V C 2.585 178.430 176.094 -0.415 0.000 1.041 69 V CA 1.858 63.862 62.300 -0.493 0.000 1.025 69 V CB -0.857 30.366 31.823 -1.000 0.000 0.656 69 V HN 0.506 nan 8.190 nan 0.000 0.451 70 A N 0.082 122.758 122.820 -0.240 0.000 1.978 70 A HA -0.288 4.048 4.320 0.026 0.000 0.220 70 A C 2.248 179.828 177.584 -0.006 0.000 1.170 70 A CA 2.021 54.072 52.037 0.023 0.000 0.636 70 A CB -0.536 18.575 19.000 0.185 0.000 0.810 70 A HN 0.722 nan 8.150 nan 0.000 0.448 71 E N -1.051 119.122 120.200 -0.044 0.000 2.274 71 E HA -0.178 4.188 4.350 0.026 0.000 0.194 71 E C 1.810 178.390 176.600 -0.035 0.000 0.996 71 E CA 1.246 57.629 56.400 -0.029 0.000 0.840 71 E CB -0.084 29.595 29.700 -0.035 0.000 0.772 71 E HN 0.753 nan 8.360 nan 0.000 0.491 72 Q N -0.035 119.727 119.800 -0.062 0.000 2.404 72 Q HA 0.142 4.498 4.340 0.026 0.000 0.262 72 Q C 0.813 176.788 176.000 -0.041 0.000 0.846 72 Q CA -0.170 55.603 55.803 -0.050 0.000 0.978 72 Q CB 0.787 29.490 28.738 -0.058 0.000 1.156 72 Q HN 0.332 nan 8.270 nan 0.000 0.548 73 I N 1.148 121.677 120.570 -0.067 0.000 2.581 73 I HA 0.141 4.326 4.170 0.026 0.000 0.288 73 I C -0.392 175.738 176.117 0.021 0.000 1.047 73 I CA 0.016 61.298 61.300 -0.029 0.000 1.374 73 I CB 0.837 38.810 38.000 -0.045 0.000 1.423 73 I HN 0.074 nan 8.210 nan 0.000 0.549 74 D N 5.809 126.228 120.400 0.033 0.000 2.538 74 D HA 0.242 4.897 4.640 0.026 0.000 0.231 74 D C 0.261 176.593 176.300 0.054 0.000 1.229 74 D CA -0.125 53.900 54.000 0.042 0.000 0.828 74 D CB -0.252 40.560 40.800 0.020 0.000 1.035 74 D HN 0.687 nan 8.370 nan 0.000 0.495 75 I N -4.243 116.378 120.570 0.084 0.000 2.892 75 I HA 0.659 4.845 4.170 0.026 0.000 0.306 75 I C -2.823 173.399 176.117 0.175 0.000 1.078 75 I CA -2.989 58.367 61.300 0.094 0.000 1.032 75 I CB 1.916 39.952 38.000 0.061 0.000 1.229 75 I HN -0.421 nan 8.210 nan 0.000 0.435 76 P HA 0.175 nan 4.420 nan 0.000 0.265 76 P C -1.123 176.335 177.300 0.263 0.000 1.193 76 P CA 0.375 63.566 63.100 0.152 0.000 0.765 76 P CB 0.127 31.864 31.700 0.061 0.000 0.823 77 F N -0.587 119.415 119.950 0.085 0.000 2.640 77 F HA 0.850 5.394 4.527 0.029 0.000 0.324 77 F C -0.941 174.933 175.800 0.124 0.000 1.077 77 F CA -0.928 57.162 58.000 0.150 0.000 0.965 77 F CB 1.117 40.319 39.000 0.337 0.000 1.351 77 F HN 0.051 nan 8.300 nan 0.000 0.487 78 T N 1.984 116.667 114.554 0.215 0.000 2.928 78 T HA 0.591 4.956 4.350 0.026 0.000 0.296 78 T C -1.123 173.716 174.700 0.233 0.000 1.000 78 T CA -0.683 61.450 62.100 0.055 0.000 0.989 78 T CB 1.528 70.419 68.868 0.039 0.000 1.005 78 T HN 0.752 nan 8.240 nan 0.000 0.442 79 V N 0.830 120.810 119.914 0.110 0.000 2.483 79 V HA 1.056 5.191 4.120 0.026 0.000 0.295 79 V C 0.395 176.531 176.094 0.071 0.000 1.035 79 V CA -0.553 61.843 62.300 0.160 0.000 0.896 79 V CB 1.173 33.061 31.823 0.108 0.000 0.986 79 V HN 1.093 nan 8.190 nan 0.000 0.447 80 G N 0.876 109.731 108.800 0.091 0.000 2.682 80 G HA2 0.797 4.772 3.960 0.026 0.000 0.290 80 G HA3 0.797 4.772 3.960 0.026 0.000 0.290 80 G C -0.206 174.725 174.900 0.051 0.000 1.425 80 G CA -0.350 44.776 45.100 0.043 0.000 0.807 80 G HN 1.951 nan 8.290 nan 0.000 0.482 81 G N -1.524 107.288 108.800 0.019 0.000 2.768 81 G HA2 0.517 4.493 3.960 0.026 0.000 0.666 81 G HA3 0.517 4.493 3.960 0.026 0.000 0.666 81 G C 0.953 175.872 174.900 0.031 0.000 1.162 81 G CA 0.856 45.974 45.100 0.031 0.000 1.226 81 G HN 2.661 nan 8.290 nan 0.000 0.535 82 G N 0.207 108.998 108.800 -0.016 0.000 2.198 82 G HA2 -0.182 3.794 3.960 0.026 0.000 0.257 82 G HA3 -0.182 3.794 3.960 0.026 0.000 0.257 82 G C 0.444 175.378 174.900 0.057 0.000 1.042 82 G CA 0.347 45.480 45.100 0.056 0.000 0.791 82 G HN 1.595 nan 8.290 nan 0.000 0.502 83 I N 1.039 121.537 120.570 -0.119 0.000 2.308 83 I HA 0.237 4.422 4.170 0.026 0.000 0.293 83 I C 1.280 177.303 176.117 -0.156 0.000 1.078 83 I CA -0.602 60.661 61.300 -0.061 0.000 1.292 83 I CB 0.416 38.379 38.000 -0.063 0.000 1.423 83 I HN 0.169 nan 8.210 nan 0.000 0.493 84 H N 3.780 122.862 119.070 0.019 0.000 2.648 84 H HA 0.138 4.740 4.556 0.077 0.000 0.265 84 H C -0.434 174.924 175.328 0.051 0.000 0.961 84 H CA 0.150 56.215 56.048 0.028 0.000 1.185 84 H CB 0.758 30.538 29.762 0.030 0.000 1.449 84 H HN 0.677 nan 8.280 nan 0.000 0.523 85 D N -1.738 118.753 120.400 0.152 0.000 2.626 85 D HA 0.001 4.657 4.640 0.026 0.000 0.278 85 D C 0.464 176.861 176.300 0.162 0.000 1.211 85 D CA -0.869 53.227 54.000 0.159 0.000 0.903 85 D CB 0.062 40.959 40.800 0.162 0.000 1.408 85 D HN -0.142 nan 8.370 nan 0.000 0.454 86 F N 0.522 120.517 119.950 0.076 0.000 2.216 86 F HA -0.081 4.454 4.527 0.013 0.000 0.300 86 F C 1.777 177.638 175.800 0.101 0.000 1.085 86 F CA 1.582 59.638 58.000 0.094 0.000 1.326 86 F CB 0.161 39.216 39.000 0.091 0.000 1.027 86 F HN 0.319 nan 8.300 nan 0.000 0.497 87 E N -0.029 120.346 120.200 0.292 0.000 2.038 87 E HA -0.190 4.176 4.350 0.026 0.000 0.195 87 E C 2.222 178.853 176.600 0.053 0.000 1.000 87 E CA 2.317 58.831 56.400 0.191 0.000 0.803 87 E CB -0.994 28.805 29.700 0.165 0.000 0.750 87 E HN 0.302 nan 8.360 nan 0.000 0.448 88 T N 0.495 115.075 114.554 0.042 0.000 2.759 88 T HA -0.165 4.201 4.350 0.026 0.000 0.269 88 T C 1.897 176.555 174.700 -0.070 0.000 1.042 88 T CA 1.388 63.492 62.100 0.007 0.000 1.140 88 T CB -0.375 68.518 68.868 0.041 0.000 0.864 88 T HN 0.290 nan 8.240 nan 0.000 0.455 89 A N 0.963 123.702 122.820 -0.135 0.000 1.872 89 A HA -0.030 4.306 4.320 0.026 0.000 0.214 89 A C 2.567 179.922 177.584 -0.382 0.000 1.187 89 A CA 1.892 53.780 52.037 -0.249 0.000 0.614 89 A CB -1.111 17.730 19.000 -0.265 0.000 0.826 89 A HN 0.433 nan 8.150 nan 0.000 0.442 90 S N 0.536 115.995 115.700 -0.401 0.000 2.359 90 S HA -0.262 4.224 4.470 0.026 0.000 0.223 90 S C 1.944 176.469 174.600 -0.124 0.000 1.039 90 S CA 2.034 60.096 58.200 -0.230 0.000 1.042 90 S CB -0.509 62.658 63.200 -0.054 0.000 0.915 90 S HN 0.769 nan 8.310 nan 0.000 0.439 91 E N 0.500 120.660 120.200 -0.067 0.000 2.204 91 E HA -0.038 4.327 4.350 0.026 0.000 0.194 91 E C 2.115 178.670 176.600 -0.075 0.000 0.989 91 E CA 0.906 57.288 56.400 -0.030 0.000 0.824 91 E CB -0.375 29.326 29.700 0.002 0.000 0.756 91 E HN 0.483 nan 8.360 nan 0.000 0.477 92 L N 0.516 121.659 121.223 -0.133 0.000 2.095 92 L HA -0.027 4.329 4.340 0.026 0.000 0.204 92 L C 2.478 179.228 176.870 -0.200 0.000 1.080 92 L CA 0.753 55.513 54.840 -0.134 0.000 0.759 92 L CB -0.159 41.824 42.059 -0.128 0.000 0.914 92 L HN 0.167 nan 8.230 nan 0.000 0.439 93 I N -0.219 120.137 120.570 -0.356 0.000 2.226 93 I HA -0.309 3.877 4.170 0.026 0.000 0.245 93 I C 2.273 178.233 176.117 -0.261 0.000 1.100 93 I CA 1.305 62.333 61.300 -0.454 0.000 1.374 93 I CB -0.119 37.292 38.000 -0.981 0.000 1.057 93 I HN 0.221 nan 8.210 nan 0.000 0.413 94 L N -0.025 121.098 121.223 -0.166 0.000 2.275 94 L HA -0.144 4.212 4.340 0.026 0.000 0.215 94 L C 2.426 179.288 176.870 -0.013 0.000 1.119 94 L CA 0.654 55.485 54.840 -0.015 0.000 0.790 94 L CB -0.431 41.666 42.059 0.062 0.000 0.919 94 L HN 0.138 nan 8.230 nan 0.000 0.443 95 R N 0.288 120.768 120.500 -0.034 0.000 2.307 95 R HA 0.029 4.385 4.340 0.026 0.000 0.199 95 R C 1.177 177.488 176.300 0.019 0.000 1.000 95 R CA 0.915 57.012 56.100 -0.005 0.000 1.023 95 R CB 0.038 30.333 30.300 -0.008 0.000 0.908 95 R HN 0.343 nan 8.270 nan 0.000 0.473 96 G N -2.794 106.006 108.800 -0.001 0.000 2.425 96 G HA2 -0.110 3.866 3.960 0.026 0.000 0.177 96 G HA3 -0.110 3.866 3.960 0.026 0.000 0.177 96 G C -0.059 174.829 174.900 -0.020 0.000 0.999 96 G CA -0.232 44.897 45.100 0.049 0.000 0.723 96 G HN 0.464 nan 8.290 nan 0.000 0.491 97 A N 0.828 123.538 122.820 -0.182 0.000 2.488 97 A HA 0.515 4.851 4.320 0.026 0.000 0.249 97 A C 1.164 178.421 177.584 -0.544 0.000 1.083 97 A CA 0.853 52.520 52.037 -0.618 0.000 0.768 97 A CB 0.240 18.990 19.000 -0.416 0.000 1.017 97 A HN 0.228 nan 8.150 nan 0.000 0.496 98 D N 1.333 121.313 120.400 -0.700 0.000 2.123 98 D HA -0.017 4.638 4.640 0.026 0.000 0.200 98 D C 0.288 176.415 176.300 -0.289 0.000 0.976 98 D CA 1.390 55.170 54.000 -0.366 0.000 0.831 98 D CB 0.249 40.883 40.800 -0.276 0.000 0.974 98 D HN 0.636 nan 8.370 nan 0.000 0.469 99 K N -0.076 120.133 120.400 -0.318 0.000 2.509 99 K HA 0.477 4.813 4.320 0.026 0.000 0.266 99 K C -0.874 175.601 176.600 -0.208 0.000 0.987 99 K CA -0.817 55.340 56.287 -0.216 0.000 0.868 99 K CB 3.366 35.786 32.500 -0.133 0.000 1.421 99 K HN -0.194 nan 8.250 nan 0.000 0.444 100 V N -2.025 117.789 119.914 -0.167 0.000 2.769 100 V HA 0.654 4.790 4.120 0.026 0.000 0.312 100 V C -0.504 175.546 176.094 -0.073 0.000 1.061 100 V CA -0.712 61.513 62.300 -0.125 0.000 0.931 100 V CB 1.716 33.444 31.823 -0.159 0.000 1.010 100 V HN 0.739 nan 8.190 nan 0.000 0.433 101 S N 5.046 120.721 115.700 -0.042 0.000 2.433 101 S HA 0.731 5.216 4.470 0.026 0.000 0.310 101 S C -0.387 174.196 174.600 -0.030 0.000 1.097 101 S CA -0.732 57.454 58.200 -0.023 0.000 1.103 101 S CB 0.171 63.372 63.200 0.002 0.000 0.992 101 S HN 1.053 nan 8.310 nan 0.000 0.469 102 I N 3.260 123.816 120.570 -0.022 0.000 2.493 102 I HA 0.642 4.828 4.170 0.026 0.000 0.298 102 I C 0.268 176.389 176.117 0.007 0.000 0.998 102 I CA -0.883 60.400 61.300 -0.028 0.000 1.137 102 I CB 1.832 39.824 38.000 -0.014 0.000 1.310 102 I HN 0.588 nan 8.210 nan 0.000 0.445 103 N N 2.438 121.123 118.700 -0.025 0.000 3.158 103 N HA 0.086 4.841 4.740 0.026 0.000 0.190 103 N C 1.244 176.732 175.510 -0.037 0.000 1.508 103 N CA 0.772 53.829 53.050 0.012 0.000 1.199 103 N CB 0.279 38.757 38.487 -0.014 0.000 1.004 103 N HN 0.735 nan 8.380 nan 0.000 0.660 104 T N 1.689 116.147 114.554 -0.160 0.000 2.699 104 T HA -0.088 4.278 4.350 0.026 0.000 0.268 104 T C 1.787 176.366 174.700 -0.202 0.000 1.036 104 T CA 1.972 63.903 62.100 -0.281 0.000 1.147 104 T CB -0.647 67.898 68.868 -0.539 0.000 0.862 104 T HN 0.505 nan 8.240 nan 0.000 0.446 105 A N 1.244 123.951 122.820 -0.189 0.000 1.933 105 A HA 0.125 4.460 4.320 0.026 0.000 0.218 105 A C 2.619 180.210 177.584 0.012 0.000 1.175 105 A CA 1.905 53.895 52.037 -0.078 0.000 0.628 105 A CB -1.017 17.908 19.000 -0.125 0.000 0.814 105 A HN 0.533 nan 8.150 nan 0.000 0.444 106 A N -0.726 122.124 122.820 0.051 0.000 1.873 106 A HA 0.042 4.378 4.320 0.026 0.000 0.215 106 A C 2.203 179.932 177.584 0.241 0.000 1.186 106 A CA 1.590 53.740 52.037 0.188 0.000 0.616 106 A CB -0.946 18.212 19.000 0.263 0.000 0.823 106 A HN 0.373 nan 8.150 nan 0.000 0.442 107 V N 0.368 120.318 119.914 0.060 0.000 2.392 107 V HA -0.265 3.871 4.120 0.026 0.000 0.249 107 V C 2.334 178.296 176.094 -0.220 0.000 1.059 107 V CA 2.359 64.431 62.300 -0.380 0.000 1.051 107 V CB -0.716 30.802 31.823 -0.509 0.000 0.658 107 V HN 0.644 nan 8.190 nan 0.000 0.455 108 E N -0.464 119.686 120.200 -0.084 0.000 2.299 108 E HA 0.003 4.369 4.350 0.026 0.000 0.193 108 E C 1.074 177.689 176.600 0.026 0.000 0.998 108 E CA 0.303 56.688 56.400 -0.026 0.000 0.851 108 E CB 0.134 29.841 29.700 0.012 0.000 0.795 108 E HN 0.592 nan 8.360 nan 0.000 0.492 109 N N 0.295 119.032 118.700 0.061 0.000 2.707 109 N HA 0.100 4.856 4.740 0.026 0.000 0.249 109 N C -2.487 173.105 175.510 0.136 0.000 1.299 109 N CA -1.518 51.586 53.050 0.089 0.000 0.769 109 N CB 1.095 39.633 38.487 0.085 0.000 1.236 109 N HN -0.225 nan 8.380 nan 0.000 0.524 110 P HA -0.093 nan 4.420 nan 0.000 0.217 110 P C 1.149 178.538 177.300 0.147 0.000 1.148 110 P CA 1.146 64.395 63.100 0.248 0.000 0.828 110 P CB 0.307 32.184 31.700 0.294 0.000 0.783 111 S N -0.548 115.220 115.700 0.112 0.000 2.440 111 S HA -0.170 4.316 4.470 0.026 0.000 0.240 111 S C 1.701 176.359 174.600 0.096 0.000 1.014 111 S CA 0.864 59.114 58.200 0.084 0.000 0.980 111 S CB -1.061 62.177 63.200 0.064 0.000 0.775 111 S HN 0.104 nan 8.310 nan 0.000 0.499 112 L N 2.034 123.328 121.223 0.117 0.000 2.083 112 L HA -0.009 4.346 4.340 0.026 0.000 0.209 112 L C 1.796 178.751 176.870 0.142 0.000 1.083 112 L CA 1.441 56.368 54.840 0.144 0.000 0.752 112 L CB -0.620 41.520 42.059 0.135 0.000 0.899 112 L HN 0.274 nan 8.230 nan 0.000 0.433 113 I N -0.749 119.886 120.570 0.108 0.000 2.118 113 I HA -0.375 3.811 4.170 0.026 0.000 0.241 113 I C 2.197 178.363 176.117 0.083 0.000 1.070 113 I CA 2.009 63.354 61.300 0.074 0.000 1.327 113 I CB -1.000 37.016 38.000 0.026 0.000 1.034 113 I HN 0.311 nan 8.210 nan 0.000 0.405 114 T N -0.343 114.256 114.554 0.076 0.000 2.777 114 T HA -0.220 4.145 4.350 0.026 0.000 0.266 114 T C 1.869 176.630 174.700 0.102 0.000 1.040 114 T CA 1.100 63.240 62.100 0.067 0.000 1.141 114 T CB -0.317 68.578 68.868 0.044 0.000 0.868 114 T HN 0.368 nan 8.240 nan 0.000 0.444 115 Q N 0.210 120.090 119.800 0.133 0.000 2.077 115 Q HA -0.106 4.250 4.340 0.026 0.000 0.206 115 Q C 2.359 178.600 176.000 0.402 0.000 0.989 115 Q CA 1.446 57.353 55.803 0.173 0.000 0.853 115 Q CB -0.331 28.526 28.738 0.198 0.000 0.907 115 Q HN 0.569 nan 8.270 nan 0.000 0.418 116 I N -0.204 120.625 120.570 0.431 0.000 2.286 116 I HA -0.198 3.987 4.170 0.026 0.000 0.245 116 I C 2.399 178.707 176.117 0.317 0.000 1.104 116 I CA 0.747 62.306 61.300 0.432 0.000 1.397 116 I CB -0.453 37.670 38.000 0.205 0.000 1.072 116 I HN 0.131 nan 8.210 nan 0.000 0.417 117 A N 0.486 123.420 122.820 0.189 0.000 1.940 117 A HA -0.257 4.079 4.320 0.026 0.000 0.219 117 A C 2.269 179.914 177.584 0.102 0.000 1.176 117 A CA 1.672 53.783 52.037 0.123 0.000 0.631 117 A CB -0.573 18.469 19.000 0.069 0.000 0.814 117 A HN 0.485 nan 8.150 nan 0.000 0.446 118 Q N -1.353 118.503 119.800 0.092 0.000 2.123 118 Q HA -0.079 4.277 4.340 0.026 0.000 0.199 118 Q C 2.128 178.132 176.000 0.007 0.000 0.966 118 Q CA 1.697 57.522 55.803 0.038 0.000 0.845 118 Q CB -0.184 28.561 28.738 0.012 0.000 0.907 118 Q HN 0.665 nan 8.270 nan 0.000 0.439 119 T N 0.011 114.580 114.554 0.023 0.000 2.770 119 T HA -0.040 4.326 4.350 0.026 0.000 0.258 119 T C 0.902 175.420 174.700 -0.305 0.000 1.039 119 T CA 1.042 63.038 62.100 -0.173 0.000 1.143 119 T CB -0.074 68.691 68.868 -0.173 0.000 0.866 119 T HN 0.152 nan 8.240 nan 0.000 0.428 120 F N 0.874 120.871 119.950 0.080 0.000 2.695 120 F HA 0.485 5.025 4.527 0.021 0.000 0.303 120 F C 1.425 177.230 175.800 0.008 0.000 1.091 120 F CA -0.152 57.861 58.000 0.021 0.000 1.300 120 F CB 0.014 39.000 39.000 -0.024 0.000 1.071 120 F HN 0.310 nan 8.300 nan 0.000 0.578 121 G N 0.093 108.981 108.800 0.146 0.000 2.705 121 G HA2 -0.210 3.766 3.960 0.026 0.000 0.686 121 G HA3 -0.210 3.766 3.960 0.026 0.000 0.686 121 G C 0.626 175.573 174.900 0.078 0.000 1.285 121 G CA -0.295 44.857 45.100 0.087 0.000 0.800 121 G HN 0.036 nan 8.290 nan 0.000 0.611 122 S N 0.692 116.418 115.700 0.043 0.000 2.400 122 S HA -0.189 4.297 4.470 0.026 0.000 0.232 122 S C 2.563 177.171 174.600 0.013 0.000 1.025 122 S CA 2.035 60.250 58.200 0.024 0.000 0.993 122 S CB -0.201 63.003 63.200 0.006 0.000 0.808 122 S HN 0.920 nan 8.310 nan 0.000 0.478 123 Q N 1.156 120.964 119.800 0.014 0.000 2.234 123 Q HA -0.068 4.287 4.340 0.026 0.000 0.206 123 Q C 1.833 177.824 176.000 -0.015 0.000 0.980 123 Q CA 1.631 57.433 55.803 -0.001 0.000 0.869 123 Q CB -0.525 28.214 28.738 0.003 0.000 0.912 123 Q HN 0.557 nan 8.270 nan 0.000 0.436 124 A N 0.833 123.651 122.820 -0.003 0.000 2.218 124 A HA 0.285 4.621 4.320 0.026 0.000 0.209 124 A C 0.776 178.323 177.584 -0.062 0.000 1.168 124 A CA -0.101 51.907 52.037 -0.048 0.000 0.804 124 A CB 0.453 19.427 19.000 -0.042 0.000 0.834 124 A HN 0.138 nan 8.150 nan 0.000 0.482 125 V N 1.099 120.997 119.914 -0.027 0.000 2.370 125 V HA 0.394 4.529 4.120 0.026 0.000 0.279 125 V C -0.542 175.532 176.094 -0.035 0.000 1.029 125 V CA -0.476 61.807 62.300 -0.028 0.000 0.870 125 V CB 1.261 33.083 31.823 -0.001 0.000 0.984 125 V HN 0.053 nan 8.190 nan 0.000 0.451 126 V N 5.726 125.617 119.914 -0.038 0.000 2.409 126 V HA 0.413 4.549 4.120 0.026 0.000 0.291 126 V C -0.153 175.927 176.094 -0.022 0.000 1.020 126 V CA -0.611 61.670 62.300 -0.031 0.000 0.848 126 V CB 2.079 33.887 31.823 -0.026 0.000 0.990 126 V HN 0.616 nan 8.190 nan 0.000 0.430 127 V N 4.517 124.414 119.914 -0.027 0.000 2.383 127 V HA 0.627 4.763 4.120 0.026 0.000 0.275 127 V C 0.638 176.743 176.094 0.017 0.000 1.036 127 V CA -0.461 61.836 62.300 -0.006 0.000 0.889 127 V CB 1.499 33.290 31.823 -0.054 0.000 0.985 127 V HN 0.968 nan 8.190 nan 0.000 0.459 128 A N 7.154 130.002 122.820 0.047 0.000 2.320 128 A HA 0.748 5.083 4.320 0.026 0.000 0.287 128 A C -0.338 177.315 177.584 0.114 0.000 1.181 128 A CA -0.291 51.780 52.037 0.057 0.000 0.831 128 A CB 0.054 19.079 19.000 0.042 0.000 1.102 128 A HN 0.788 nan 8.150 nan 0.000 0.513 129 I N 2.829 123.466 120.570 0.112 0.000 2.382 129 I HA 0.245 4.431 4.170 0.026 0.000 0.286 129 I C -0.980 175.210 176.117 0.122 0.000 1.002 129 I CA -0.688 60.718 61.300 0.176 0.000 1.135 129 I CB 1.798 39.919 38.000 0.202 0.000 1.288 129 I HN 0.510 nan 8.210 nan 0.000 0.448 130 D N 6.527 127.007 120.400 0.133 0.000 2.329 130 D HA 0.585 5.241 4.640 0.026 0.000 0.232 130 D C -0.317 176.074 176.300 0.151 0.000 1.088 130 D CA 0.002 54.065 54.000 0.104 0.000 0.835 130 D CB 2.185 43.040 40.800 0.093 0.000 1.078 130 D HN 0.590 nan 8.370 nan 0.000 0.495 131 A N 2.573 125.454 122.820 0.101 0.000 2.384 131 A HA 0.743 5.079 4.320 0.026 0.000 0.312 131 A C -0.356 177.272 177.584 0.073 0.000 1.113 131 A CA -0.708 51.420 52.037 0.153 0.000 0.779 131 A CB 2.066 21.132 19.000 0.109 0.000 1.307 131 A HN 0.409 nan 8.150 nan 0.000 0.436 132 K N 0.452 120.934 120.400 0.136 0.000 2.512 132 K HA 0.477 4.812 4.320 0.026 0.000 0.263 132 K C -1.011 175.670 176.600 0.134 0.000 0.966 132 K CA -0.707 55.573 56.287 -0.011 0.000 0.851 132 K CB 1.819 34.026 32.500 -0.489 0.000 1.395 132 K HN 0.759 nan 8.250 nan 0.000 0.440 133 R N 1.544 122.051 120.500 0.012 0.000 2.298 133 R HA 0.338 4.693 4.340 0.026 0.000 0.310 133 R C -0.966 175.311 176.300 -0.039 0.000 1.068 133 R CA -0.436 55.593 56.100 -0.117 0.000 0.957 133 R CB 1.137 31.303 30.300 -0.224 0.000 1.003 133 R HN 0.174 nan 8.270 nan 0.000 0.454 134 V N 4.241 124.146 119.914 -0.015 0.000 2.447 134 V HA 0.092 4.228 4.120 0.026 0.000 0.292 134 V C -0.682 175.398 176.094 -0.023 0.000 1.021 134 V CA -0.736 61.580 62.300 0.027 0.000 0.850 134 V CB 1.655 33.557 31.823 0.131 0.000 1.005 134 V HN 0.876 nan 8.190 nan 0.000 0.426 135 D N 4.263 124.642 120.400 -0.035 0.000 2.723 135 D HA -0.180 4.476 4.640 0.026 0.000 0.236 135 D C 1.275 177.535 176.300 -0.066 0.000 1.138 135 D CA 1.777 55.753 54.000 -0.040 0.000 0.676 135 D CB -1.156 39.633 40.800 -0.019 0.000 1.069 135 D HN 1.463 nan 8.370 nan 0.000 0.430 136 G N -0.672 108.061 108.800 -0.112 0.000 2.176 136 G HA2 -0.313 3.662 3.960 0.026 0.000 0.253 136 G HA3 -0.313 3.662 3.960 0.026 0.000 0.253 136 G C 0.022 174.795 174.900 -0.212 0.000 0.979 136 G CA 0.527 45.538 45.100 -0.149 0.000 0.641 136 G HN 0.510 nan 8.290 nan 0.000 0.530 137 E N -0.907 119.167 120.200 -0.209 0.000 2.288 137 E HA 0.559 4.925 4.350 0.026 0.000 0.268 137 E C -1.005 175.449 176.600 -0.245 0.000 0.885 137 E CA -1.070 55.208 56.400 -0.204 0.000 0.767 137 E CB 1.246 30.918 29.700 -0.046 0.000 1.220 137 E HN 0.023 nan 8.360 nan 0.000 0.427 138 F N 2.472 122.331 119.950 -0.151 0.000 2.466 138 F HA 0.183 4.726 4.527 0.026 0.000 0.363 138 F C 0.351 176.152 175.800 0.002 0.000 1.109 138 F CA 0.018 57.930 58.000 -0.148 0.000 1.161 138 F CB 0.266 39.023 39.000 -0.405 0.000 1.117 138 F HN 0.147 nan 8.300 nan 0.000 0.539 139 M N 3.457 123.221 119.600 0.275 0.000 2.472 139 M HA 0.403 4.899 4.480 0.026 0.000 0.331 139 M C -0.590 175.890 176.300 0.299 0.000 1.170 139 M CA -1.015 54.418 55.300 0.222 0.000 1.009 139 M CB 1.789 34.482 32.600 0.155 0.000 1.672 139 M HN 0.037 nan 8.290 nan 0.000 0.453 140 V N 2.897 122.892 119.914 0.135 0.000 2.465 140 V HA 0.359 4.494 4.120 0.026 0.000 0.279 140 V C -0.740 175.368 176.094 0.023 0.000 1.045 140 V CA -0.242 62.139 62.300 0.136 0.000 0.938 140 V CB 0.589 32.414 31.823 0.003 0.000 0.986 140 V HN 0.559 nan 8.190 nan 0.000 0.467 141 F N 2.861 122.815 119.950 0.006 0.000 2.467 141 F HA 0.590 5.129 4.527 0.021 0.000 0.336 141 F C 0.760 176.563 175.800 0.006 0.000 1.123 141 F CA -0.492 57.516 58.000 0.013 0.000 0.964 141 F CB 2.088 41.107 39.000 0.032 0.000 1.136 141 F HN 0.609 nan 8.300 nan 0.000 0.447 142 T N -1.465 113.165 114.554 0.127 0.000 2.910 142 T HA 0.463 4.828 4.350 0.026 0.000 0.279 142 T C -0.823 173.996 174.700 0.199 0.000 0.989 142 T CA -0.650 61.486 62.100 0.059 0.000 0.968 142 T CB 0.607 69.431 68.868 -0.073 0.000 1.135 142 T HN 0.484 nan 8.240 nan 0.000 0.562 143 Y N -0.080 120.258 120.300 0.064 0.000 3.018 143 Y HA -0.184 4.419 4.550 0.089 0.000 0.181 143 Y C 1.194 177.142 175.900 0.081 0.000 1.542 143 Y CA 0.556 58.700 58.100 0.073 0.000 0.975 143 Y CB -2.870 35.628 38.460 0.063 0.000 1.379 143 Y HN 0.976 nan 8.280 nan 0.000 0.423 144 S N -1.428 114.349 115.700 0.129 0.000 3.477 144 S HA -0.161 4.325 4.470 0.026 0.000 0.357 144 S C 1.597 176.266 174.600 0.116 0.000 1.083 144 S CA 1.657 59.921 58.200 0.107 0.000 1.042 144 S CB -1.379 61.882 63.200 0.102 0.000 0.911 144 S HN 2.203 nan 8.310 nan 0.000 0.490 145 G N -0.938 107.959 108.800 0.162 0.000 2.176 145 G HA2 -0.206 3.770 3.960 0.026 0.000 0.232 145 G HA3 -0.206 3.770 3.960 0.026 0.000 0.232 145 G C 0.544 175.574 174.900 0.218 0.000 0.986 145 G CA 1.122 46.312 45.100 0.149 0.000 0.643 145 G HN 1.277 nan 8.290 nan 0.000 0.522 146 K N 0.004 120.543 120.400 0.232 0.000 2.186 146 K HA 0.408 4.744 4.320 0.026 0.000 0.202 146 K C 1.133 177.879 176.600 0.244 0.000 1.052 146 K CA 1.675 58.083 56.287 0.202 0.000 0.965 146 K CB 0.045 nan 32.500 nan 0.000 0.746 146 K HN 0.569 nan 8.250 nan 0.000 0.457 147 K N 1.836 122.399 120.400 0.271 0.000 2.265 147 K HA 0.185 4.521 4.320 0.026 0.000 0.267 147 K C -1.296 175.262 176.600 -0.070 0.000 0.994 147 K CA -0.716 55.648 56.287 0.128 0.000 0.860 147 K CB 0.846 33.430 32.500 0.140 0.000 1.099 147 K HN 0.235 nan 8.250 nan 0.000 0.448 148 N N 2.469 120.956 118.700 -0.355 0.000 2.430 148 N HA -0.012 4.744 4.740 0.026 0.000 0.265 148 N C 0.617 175.841 175.510 -0.477 0.000 1.100 148 N CA 0.079 52.553 53.050 -0.959 0.000 0.961 148 N CB 1.479 39.479 38.487 -0.811 0.000 1.075 148 N HN 0.695 nan 8.380 nan 0.000 0.478 149 T N 0.507 114.789 114.554 -0.453 0.000 3.081 149 T HA 0.183 4.549 4.350 0.026 0.000 0.255 149 T C 1.292 175.866 174.700 -0.210 0.000 1.113 149 T CA 0.617 62.560 62.100 -0.262 0.000 1.082 149 T CB -0.333 68.377 68.868 -0.263 0.000 0.939 149 T HN 0.647 nan 8.240 nan 0.000 0.506 150 G N 1.544 110.211 108.800 -0.221 0.000 2.184 150 G HA2 -0.229 3.746 3.960 0.026 0.000 0.264 150 G HA3 -0.229 3.746 3.960 0.026 0.000 0.264 150 G C 0.097 174.942 174.900 -0.092 0.000 0.975 150 G CA 0.232 45.252 45.100 -0.134 0.000 0.642 150 G HN 0.673 nan 8.290 nan 0.000 0.536 151 I N 1.711 122.210 120.570 -0.119 0.000 2.337 151 I HA 0.309 4.494 4.170 0.026 0.000 0.291 151 I C 1.121 177.248 176.117 0.016 0.000 1.046 151 I CA -0.688 60.572 61.300 -0.065 0.000 1.324 151 I CB 0.834 38.735 38.000 -0.165 0.000 1.409 151 I HN -0.002 nan 8.210 nan 0.000 0.494 152 L N 5.900 127.171 121.223 0.080 0.000 2.485 152 L HA -0.060 4.296 4.340 0.026 0.000 0.275 152 L C 1.266 178.273 176.870 0.227 0.000 1.207 152 L CA -0.058 54.871 54.840 0.148 0.000 0.855 152 L CB 0.515 42.668 42.059 0.157 0.000 1.114 152 L HN 0.604 nan 8.230 nan 0.000 0.485 153 L N 3.161 124.548 121.223 0.274 0.000 2.093 153 L HA -0.148 4.208 4.340 0.026 0.000 0.208 153 L C 2.648 179.726 176.870 0.347 0.000 1.085 153 L CA 1.650 56.682 54.840 0.319 0.000 0.755 153 L CB -0.689 41.531 42.059 0.267 0.000 0.904 153 L HN 0.746 nan 8.230 nan 0.000 0.435 154 R N -0.664 120.079 120.500 0.406 0.000 2.117 154 R HA -0.198 4.158 4.340 0.026 0.000 0.243 154 R C 1.545 177.950 176.300 0.176 0.000 1.143 154 R CA 2.079 58.352 56.100 0.288 0.000 0.968 154 R CB -0.470 30.002 30.300 0.287 0.000 0.863 154 R HN 0.436 nan 8.270 nan 0.000 0.444 155 D N -0.259 120.265 120.400 0.207 0.000 2.149 155 D HA -0.174 4.482 4.640 0.026 0.000 0.206 155 D C 1.603 178.049 176.300 0.243 0.000 0.967 155 D CA 0.938 55.049 54.000 0.185 0.000 0.848 155 D CB -0.719 40.189 40.800 0.180 0.000 0.998 155 D HN 0.403 nan 8.370 nan 0.000 0.474 156 W N 1.777 123.112 121.300 0.058 0.000 2.374 156 W HA -0.180 4.434 4.660 -0.077 0.000 0.288 156 W C 1.631 178.172 176.519 0.036 0.000 1.218 156 W CA 0.627 57.998 57.345 0.044 0.000 1.245 156 W CB 0.224 29.712 29.460 0.047 0.000 1.126 156 W HN -0.215 nan 8.180 nan 0.000 0.545 157 V N 0.490 120.403 119.914 -0.001 0.000 2.358 157 V HA -0.308 3.828 4.120 0.026 0.000 0.246 157 V C 2.080 178.079 176.094 -0.159 0.000 1.047 157 V CA 1.690 63.909 62.300 -0.135 0.000 1.035 157 V CB -0.868 30.942 31.823 -0.023 0.000 0.658 157 V HN 0.040 nan 8.190 nan 0.000 0.452 158 V N -0.188 119.681 119.914 -0.075 0.000 2.427 158 V HA -0.216 3.920 4.120 0.026 0.000 0.248 158 V C 2.470 178.504 176.094 -0.100 0.000 1.051 158 V CA 2.076 64.334 62.300 -0.069 0.000 1.048 158 V CB -0.517 31.293 31.823 -0.021 0.000 0.666 158 V HN 0.590 nan 8.190 nan 0.000 0.456 159 E N 0.612 120.750 120.200 -0.104 0.000 2.031 159 E HA -0.179 4.187 4.350 0.026 0.000 0.193 159 E C 2.104 178.531 176.600 -0.289 0.000 0.994 159 E CA 1.692 58.021 56.400 -0.119 0.000 0.800 159 E CB -0.483 29.238 29.700 0.035 0.000 0.752 159 E HN 0.289 nan 8.360 nan 0.000 0.447 160 V N 1.083 120.644 119.914 -0.588 0.000 2.324 160 V HA -0.314 3.821 4.120 0.026 0.000 0.250 160 V C 2.462 178.382 176.094 -0.290 0.000 1.060 160 V CA 2.401 64.347 62.300 -0.591 0.000 1.042 160 V CB -0.651 30.719 31.823 -0.755 0.000 0.650 160 V HN 0.441 nan 8.190 nan 0.000 0.450 161 E N 0.391 120.459 120.200 -0.220 0.000 2.028 161 E HA -0.286 4.080 4.350 0.026 0.000 0.191 161 E C 2.356 178.898 176.600 -0.097 0.000 0.988 161 E CA 1.671 57.992 56.400 -0.132 0.000 0.799 161 E CB -0.244 29.393 29.700 -0.104 0.000 0.755 161 E HN 0.564 nan 8.360 nan 0.000 0.447 162 K N 0.176 120.523 120.400 -0.088 0.000 2.074 162 K HA -0.210 4.126 4.320 0.026 0.000 0.209 162 K C 2.228 178.800 176.600 -0.047 0.000 1.048 162 K CA 1.396 57.651 56.287 -0.054 0.000 0.926 162 K CB -0.013 32.464 32.500 -0.038 0.000 0.713 162 K HN 0.006 nan 8.250 nan 0.000 0.444 163 R N -0.820 119.639 120.500 -0.068 0.000 2.200 163 R HA -0.085 4.271 4.340 0.026 0.000 0.234 163 R C 1.437 177.720 176.300 -0.028 0.000 1.127 163 R CA 1.305 57.380 56.100 -0.043 0.000 0.989 163 R CB -0.416 29.845 30.300 -0.065 0.000 0.869 163 R HN 0.652 nan 8.270 nan 0.000 0.459 164 G N -1.187 107.586 108.800 -0.043 0.000 2.159 164 G HA2 -0.184 3.792 3.960 0.026 0.000 0.170 164 G HA3 -0.184 3.792 3.960 0.026 0.000 0.170 164 G C 0.192 175.076 174.900 -0.028 0.000 1.007 164 G CA 0.011 45.096 45.100 -0.024 0.000 0.672 164 G HN 0.577 nan 8.290 nan 0.000 0.507 165 A N -0.075 122.710 122.820 -0.058 0.000 2.466 165 A HA 0.646 4.982 4.320 0.026 0.000 0.238 165 A C 1.601 179.155 177.584 -0.050 0.000 1.074 165 A CA 1.319 53.319 52.037 -0.060 0.000 0.774 165 A CB 0.601 19.537 19.000 -0.107 0.000 1.015 165 A HN 1.528 nan 8.150 nan 0.000 0.498 166 G N -0.682 108.095 108.800 -0.039 0.000 3.044 166 G HA2 0.429 4.405 3.960 0.026 0.000 0.223 166 G HA3 0.429 4.405 3.960 0.026 0.000 0.223 166 G C 0.224 175.102 174.900 -0.036 0.000 1.123 166 G CA 0.727 45.808 45.100 -0.032 0.000 0.765 166 G HN 0.863 nan 8.290 nan 0.000 0.546 167 E N -0.515 119.659 120.200 -0.044 0.000 2.401 167 E HA 0.410 4.776 4.350 0.026 0.000 0.283 167 E C -1.886 174.686 176.600 -0.046 0.000 1.053 167 E CA -0.706 55.670 56.400 -0.039 0.000 0.842 167 E CB 1.575 31.259 29.700 -0.027 0.000 1.222 167 E HN -0.019 nan 8.360 nan 0.000 0.429 168 I N 4.042 124.585 120.570 -0.044 0.000 2.406 168 I HA 0.323 4.508 4.170 0.026 0.000 0.290 168 I C -0.527 175.574 176.117 -0.025 0.000 0.999 168 I CA -0.789 60.484 61.300 -0.045 0.000 1.124 168 I CB 1.592 39.555 38.000 -0.061 0.000 1.289 168 I HN 0.452 nan 8.210 nan 0.000 0.441 169 L N 7.485 128.701 121.223 -0.011 0.000 2.272 169 L HA 0.405 4.761 4.340 0.026 0.000 0.284 169 L C -1.030 175.843 176.870 0.006 0.000 1.045 169 L CA -0.768 54.071 54.840 -0.001 0.000 0.842 169 L CB 0.903 42.968 42.059 0.011 0.000 1.224 169 L HN 0.476 nan 8.230 nan 0.000 0.430 170 L N 4.907 126.124 121.223 -0.009 0.000 2.255 170 L HA 0.397 4.752 4.340 0.026 0.000 0.289 170 L C -0.249 176.618 176.870 -0.004 0.000 1.046 170 L CA 0.381 55.216 54.840 -0.008 0.000 0.816 170 L CB 1.400 43.438 42.059 -0.035 0.000 1.197 170 L HN 0.428 nan 8.230 nan 0.000 0.427 171 T N 3.099 117.659 114.554 0.010 0.000 2.770 171 T HA 0.232 4.598 4.350 0.026 0.000 0.283 171 T C -0.091 174.605 174.700 -0.006 0.000 0.988 171 T CA -0.340 61.764 62.100 0.008 0.000 0.957 171 T CB 1.151 70.027 68.868 0.014 0.000 0.930 171 T HN 0.568 nan 8.240 nan 0.000 0.443 172 S N 3.128 118.817 115.700 -0.018 0.000 2.422 172 S HA 0.236 4.721 4.470 0.026 0.000 0.283 172 S C 1.529 176.100 174.600 -0.048 0.000 1.163 172 S CA -0.753 57.429 58.200 -0.029 0.000 1.054 172 S CB -0.346 62.838 63.200 -0.027 0.000 0.967 172 S HN 0.613 nan 8.310 nan 0.000 0.499 173 I N 3.516 124.048 120.570 -0.064 0.000 2.454 173 I HA -0.123 4.062 4.170 0.026 0.000 0.254 173 I C 1.575 177.632 176.117 -0.100 0.000 1.156 173 I CA 0.832 62.072 61.300 -0.100 0.000 1.433 173 I CB -0.151 37.739 38.000 -0.185 0.000 1.082 173 I HN 0.554 nan 8.210 nan 0.000 0.432 174 D N 0.741 121.090 120.400 -0.084 0.000 2.310 174 D HA -0.087 4.569 4.640 0.026 0.000 0.212 174 D C 2.032 178.286 176.300 -0.077 0.000 0.965 174 D CA 0.844 54.799 54.000 -0.074 0.000 0.879 174 D CB 0.055 40.828 40.800 -0.045 0.000 0.921 174 D HN 0.326 nan 8.370 nan 0.000 0.510 175 R N 0.129 120.578 120.500 -0.085 0.000 2.453 175 R HA 0.083 4.439 4.340 0.026 0.000 0.233 175 R C -0.055 176.165 176.300 -0.134 0.000 0.895 175 R CA -0.292 55.737 56.100 -0.118 0.000 1.028 175 R CB 0.017 30.234 30.300 -0.138 0.000 1.255 175 R HN 0.067 nan 8.270 nan 0.000 0.571 176 D N 1.026 121.363 120.400 -0.105 0.000 2.487 176 D HA 0.118 4.774 4.640 0.026 0.000 0.243 176 D C 0.601 176.846 176.300 -0.092 0.000 1.154 176 D CA 1.435 55.376 54.000 -0.098 0.000 0.876 176 D CB 0.395 41.157 40.800 -0.064 0.000 1.161 176 D HN 0.405 nan 8.370 nan 0.000 0.478 177 G N 3.068 111.806 108.800 -0.103 0.000 2.359 177 G HA2 -0.232 3.744 3.960 0.026 0.000 0.298 177 G HA3 -0.232 3.744 3.960 0.026 0.000 0.298 177 G C 0.717 175.567 174.900 -0.082 0.000 1.030 177 G CA 0.712 45.765 45.100 -0.079 0.000 1.149 177 G HN 0.833 nan 8.290 nan 0.000 0.512 178 T N -4.358 110.125 114.554 -0.119 0.000 3.080 178 T HA 0.313 4.679 4.350 0.026 0.000 0.280 178 T C 1.198 175.828 174.700 -0.117 0.000 0.926 178 T CA 1.065 63.101 62.100 -0.108 0.000 0.883 178 T CB 0.348 69.145 68.868 -0.118 0.000 1.194 178 T HN 1.307 nan 8.240 nan 0.000 0.541 179 K N 0.996 121.306 120.400 -0.151 0.000 2.971 179 K HA -0.185 4.151 4.320 0.026 0.000 0.265 179 K C 1.305 177.845 176.600 -0.099 0.000 1.052 179 K CA 1.212 57.429 56.287 -0.117 0.000 0.780 179 K CB -3.012 29.461 32.500 -0.045 0.000 1.214 179 K HN 1.056 nan 8.250 nan 0.000 0.478 180 S N -1.815 113.743 115.700 -0.237 0.000 2.539 180 S HA 0.493 4.979 4.470 0.026 0.000 0.221 180 S C 0.840 175.075 174.600 -0.609 0.000 0.987 180 S CA 0.520 58.575 58.200 -0.241 0.000 0.929 180 S CB 0.981 64.088 63.200 -0.154 0.000 0.832 180 S HN 1.926 nan 8.310 nan 0.000 0.492 181 G N 0.211 108.341 108.800 -1.118 0.000 2.525 181 G HA2 0.087 4.063 3.960 0.026 0.000 0.685 181 G HA3 0.087 4.063 3.960 0.026 0.000 0.685 181 G C -0.950 173.574 174.900 -0.626 0.000 1.285 181 G CA -1.131 43.184 45.100 -1.308 0.000 0.849 181 G HN 0.207 nan 8.290 nan 0.000 0.653 182 Y N 0.255 120.314 120.300 -0.401 0.000 2.385 182 Y HA 0.338 4.902 4.550 0.024 0.000 0.346 182 Y C 1.293 177.075 175.900 -0.197 0.000 1.270 182 Y CA 0.688 58.622 58.100 -0.278 0.000 1.472 182 Y CB 0.661 38.953 38.460 -0.280 0.000 1.354 182 Y HN 0.492 nan 8.280 nan 0.000 0.611 183 D N 0.896 121.315 120.400 0.031 0.000 2.508 183 D HA 0.017 4.672 4.640 0.026 0.000 0.224 183 D C 0.969 177.272 176.300 0.006 0.000 1.171 183 D CA 0.115 54.116 54.000 0.002 0.000 1.006 183 D CB 0.200 40.997 40.800 -0.004 0.000 1.073 183 D HN 0.734 nan 8.370 nan 0.000 0.513 184 T N -0.183 114.378 114.554 0.012 0.000 2.915 184 T HA -0.153 4.213 4.350 0.026 0.000 0.269 184 T C 1.524 176.241 174.700 0.029 0.000 1.071 184 T CA 0.763 62.867 62.100 0.006 0.000 1.132 184 T CB 0.010 68.886 68.868 0.015 0.000 0.878 184 T HN 0.433 nan 8.240 nan 0.000 0.479 185 E N 0.640 120.875 120.200 0.059 0.000 2.077 185 E HA -0.152 4.214 4.350 0.026 0.000 0.193 185 E C 2.184 178.855 176.600 0.117 0.000 0.989 185 E CA 1.102 57.573 56.400 0.118 0.000 0.800 185 E CB -0.260 29.536 29.700 0.160 0.000 0.746 185 E HN 0.617 nan 8.360 nan 0.000 0.452 186 M N 0.441 120.038 119.600 -0.005 0.000 2.132 186 M HA -0.130 4.366 4.480 0.026 0.000 0.263 186 M C 2.041 178.263 176.300 -0.130 0.000 1.065 186 M CA 1.337 56.456 55.300 -0.303 0.000 1.122 186 M CB -0.038 32.325 32.600 -0.396 0.000 1.365 186 M HN 0.142 nan 8.290 nan 0.000 0.411 187 I N -0.174 120.356 120.570 -0.067 0.000 2.179 187 I HA -0.319 3.867 4.170 0.026 0.000 0.242 187 I C 2.458 178.574 176.117 -0.002 0.000 1.088 187 I CA 1.415 62.685 61.300 -0.049 0.000 1.357 187 I CB -0.576 37.378 38.000 -0.076 0.000 1.051 187 I HN 0.304 nan 8.210 nan 0.000 0.409 188 R N 0.034 120.553 120.500 0.032 0.000 2.120 188 R HA -0.185 4.170 4.340 0.026 0.000 0.234 188 R C 2.334 178.680 176.300 0.076 0.000 1.123 188 R CA 1.591 57.721 56.100 0.051 0.000 0.975 188 R CB -0.408 29.933 30.300 0.069 0.000 0.866 188 R HN 0.300 nan 8.270 nan 0.000 0.446 189 F N 0.487 120.414 119.950 -0.039 0.000 2.146 189 F HA -0.174 4.367 4.527 0.022 0.000 0.298 189 F C 1.867 177.636 175.800 -0.052 0.000 1.096 189 F CA 1.199 59.185 58.000 -0.023 0.000 1.275 189 F CB 0.054 39.023 39.000 -0.050 0.000 1.008 189 F HN -0.266 nan 8.300 nan 0.000 0.480 190 V N 0.237 120.185 119.914 0.058 0.000 2.535 190 V HA -0.136 4.000 4.120 0.026 0.000 0.246 190 V C 2.353 178.401 176.094 -0.077 0.000 1.045 190 V CA 1.456 63.742 62.300 -0.022 0.000 1.058 190 V CB -0.517 31.320 31.823 0.022 0.000 0.689 190 V HN 0.206 nan 8.190 nan 0.000 0.461 191 R N 1.609 122.078 120.500 -0.052 0.000 2.134 191 R HA -0.191 4.164 4.340 0.026 0.000 0.248 191 R C -0.351 175.910 176.300 -0.064 0.000 1.143 191 R CA 2.578 58.650 56.100 -0.047 0.000 0.957 191 R CB -1.786 28.497 30.300 -0.027 0.000 0.867 191 R HN 0.429 nan 8.270 nan 0.000 0.441 192 P HA -0.007 nan 4.420 nan 0.000 0.225 192 P C 0.764 178.004 177.300 -0.100 0.000 1.156 192 P CA 0.958 64.004 63.100 -0.091 0.000 0.787 192 P CB 0.023 31.659 31.700 -0.108 0.000 0.802 193 L N -2.057 119.090 121.223 -0.127 0.000 2.395 193 L HA 0.068 4.424 4.340 0.026 0.000 0.218 193 L C 1.120 177.942 176.870 -0.079 0.000 1.130 193 L CA 0.807 55.578 54.840 -0.114 0.000 0.826 193 L CB -0.454 41.523 42.059 -0.136 0.000 0.941 193 L HN 0.054 nan 8.230 nan 0.000 0.451 194 T N -1.847 112.664 114.554 -0.071 0.000 2.894 194 T HA 0.259 4.625 4.350 0.026 0.000 0.309 194 T C 0.671 175.340 174.700 -0.051 0.000 1.208 194 T CA -0.166 61.896 62.100 -0.062 0.000 1.016 194 T CB 1.699 70.525 68.868 -0.070 0.000 1.192 194 T HN 0.104 nan 8.240 nan 0.000 0.491 195 T N 1.784 116.310 114.554 -0.046 0.000 3.065 195 T HA 0.354 4.720 4.350 0.026 0.000 0.252 195 T C 1.180 175.859 174.700 -0.035 0.000 1.099 195 T CA -0.187 61.891 62.100 -0.037 0.000 1.063 195 T CB -0.265 68.584 68.868 -0.032 0.000 0.948 195 T HN 0.479 nan 8.240 nan 0.000 0.506 196 L N 2.143 123.340 121.223 -0.043 0.000 2.499 196 L HA 0.214 4.570 4.340 0.026 0.000 0.281 196 L C -2.170 174.679 176.870 -0.034 0.000 1.234 196 L CA -1.762 53.053 54.840 -0.043 0.000 0.839 196 L CB -0.151 41.873 42.059 -0.058 0.000 1.104 196 L HN -0.005 nan 8.230 nan 0.000 0.500 197 P HA 0.154 nan 4.420 nan 0.000 0.267 197 P C -0.762 176.526 177.300 -0.019 0.000 1.205 197 P CA 0.310 63.401 63.100 -0.015 0.000 0.765 197 P CB 0.439 32.132 31.700 -0.010 0.000 0.828 198 I N 4.212 124.774 120.570 -0.014 0.000 2.378 198 I HA 0.348 4.534 4.170 0.026 0.000 0.291 198 I C 0.205 176.305 176.117 -0.028 0.000 0.992 198 I CA -0.683 60.600 61.300 -0.027 0.000 1.154 198 I CB 1.188 39.165 38.000 -0.038 0.000 1.315 198 I HN 0.113 nan 8.210 nan 0.000 0.448 199 I N 5.890 126.439 120.570 -0.035 0.000 2.315 199 I HA 0.410 4.596 4.170 0.026 0.000 0.291 199 I C 0.581 176.641 176.117 -0.095 0.000 1.006 199 I CA -0.410 60.862 61.300 -0.047 0.000 1.265 199 I CB 1.415 39.407 38.000 -0.013 0.000 1.387 199 I HN 0.590 nan 8.210 nan 0.000 0.475 200 A N 4.982 127.674 122.820 -0.212 0.000 2.401 200 A HA 0.578 4.913 4.320 0.026 0.000 0.259 200 A C 0.038 177.554 177.584 -0.114 0.000 1.103 200 A CA -0.099 51.757 52.037 -0.302 0.000 0.789 200 A CB 0.724 19.265 19.000 -0.765 0.000 1.035 200 A HN 0.644 nan 8.150 nan 0.000 0.491 201 S N 1.257 117.008 115.700 0.084 0.000 2.572 201 S HA 0.685 5.170 4.470 0.026 0.000 0.274 201 S C -0.422 174.240 174.600 0.104 0.000 1.150 201 S CA 0.502 58.797 58.200 0.158 0.000 0.944 201 S CB 0.931 64.165 63.200 0.057 0.000 1.071 201 S HN 2.696 nan 8.310 nan 0.000 0.479 202 G N 1.930 110.717 108.800 -0.022 0.000 3.421 202 G HA2 0.441 4.417 3.960 0.026 0.000 0.686 202 G HA3 0.441 4.417 3.960 0.026 0.000 0.686 202 G C 0.786 175.476 174.900 -0.351 0.000 1.056 202 G CA 0.337 45.345 45.100 -0.153 0.000 0.891 202 G HN 2.193 nan 8.290 nan 0.000 0.514 203 G N -0.003 108.526 108.800 -0.451 0.000 2.231 203 G HA2 0.321 4.297 3.960 0.026 0.000 0.206 203 G HA3 0.321 4.297 3.960 0.026 0.000 0.206 203 G C 1.058 175.519 174.900 -0.732 0.000 0.996 203 G CA 1.090 45.868 45.100 -0.538 0.000 0.645 203 G HN 2.585 nan 8.290 nan 0.000 0.498 204 A N 0.628 122.879 122.820 -0.949 0.000 2.548 204 A HA 0.603 4.939 4.320 0.026 0.000 0.247 204 A C 1.468 178.889 177.584 -0.271 0.000 1.067 204 A CA 1.667 53.239 52.037 -0.776 0.000 0.757 204 A CB 0.452 18.990 19.000 -0.769 0.000 0.996 204 A HN 1.682 nan 8.150 nan 0.000 0.504 205 G N 1.760 110.612 108.800 0.087 0.000 2.663 205 G HA2 0.395 4.371 3.960 0.026 0.000 0.200 205 G HA3 0.395 4.371 3.960 0.026 0.000 0.200 205 G C 0.246 175.174 174.900 0.047 0.000 1.114 205 G CA 0.445 45.605 45.100 0.099 0.000 0.861 205 G HN 0.927 nan 8.290 nan 0.000 0.702 206 K N -1.611 118.801 120.400 0.019 0.000 2.614 206 K HA 0.455 4.790 4.320 0.026 0.000 0.293 206 K C 0.686 177.291 176.600 0.008 0.000 1.045 206 K CA -0.890 55.335 56.287 -0.104 0.000 0.880 206 K CB 0.325 32.675 32.500 -0.251 0.000 1.552 206 K HN -0.134 nan 8.250 nan 0.000 0.404 207 M N 0.723 120.269 119.600 -0.091 0.000 2.108 207 M HA -0.174 4.322 4.480 0.026 0.000 0.261 207 M C 1.132 177.488 176.300 0.093 0.000 1.066 207 M CA 2.071 57.326 55.300 -0.076 0.000 1.107 207 M CB -0.572 31.749 32.600 -0.465 0.000 1.356 207 M HN 0.650 nan 8.290 nan 0.000 0.406 208 E N -0.678 119.466 120.200 -0.092 0.000 2.204 208 E HA -0.148 4.218 4.350 0.026 0.000 0.194 208 E C 1.585 178.302 176.600 0.194 0.000 0.989 208 E CA 1.068 57.524 56.400 0.093 0.000 0.824 208 E CB -0.518 29.173 29.700 -0.014 0.000 0.756 208 E HN 0.635 nan 8.360 nan 0.000 0.477 209 H N -1.007 118.166 119.070 0.172 0.000 2.422 209 H HA -0.110 4.462 4.556 0.027 0.000 0.298 209 H C 1.324 176.737 175.328 0.142 0.000 1.098 209 H CA 0.902 57.016 56.048 0.110 0.000 1.315 209 H CB -0.095 29.639 29.762 -0.046 0.000 1.382 209 H HN 0.136 nan 8.280 nan 0.000 0.523 210 F N 0.045 120.153 119.950 0.263 0.000 2.146 210 F HA -0.159 4.384 4.527 0.027 0.000 0.298 210 F C 2.350 178.182 175.800 0.052 0.000 1.096 210 F CA 0.668 58.728 58.000 0.102 0.000 1.275 210 F CB -0.427 38.708 39.000 0.226 0.000 1.008 210 F HN 0.101 nan 8.300 nan 0.000 0.480 211 L N 0.565 122.048 121.223 0.433 0.000 2.046 211 L HA -0.195 4.160 4.340 0.026 0.000 0.208 211 L C 2.084 179.075 176.870 0.202 0.000 1.077 211 L CA 1.862 56.917 54.840 0.360 0.000 0.747 211 L CB -0.800 41.428 42.059 0.282 0.000 0.896 211 L HN 0.165 nan 8.230 nan 0.000 0.432 212 E N -0.362 119.926 120.200 0.147 0.000 2.110 212 E HA -0.219 4.146 4.350 0.026 0.000 0.193 212 E C 2.152 178.749 176.600 -0.005 0.000 0.988 212 E CA 1.130 57.581 56.400 0.085 0.000 0.804 212 E CB -0.370 29.400 29.700 0.117 0.000 0.745 212 E HN 0.667 nan 8.360 nan 0.000 0.458 213 A N 0.709 123.438 122.820 -0.150 0.000 1.930 213 A HA -0.125 4.210 4.320 0.026 0.000 0.217 213 A C 1.770 179.166 177.584 -0.314 0.000 1.175 213 A CA 0.981 52.785 52.037 -0.389 0.000 0.627 213 A CB -0.496 17.950 19.000 -0.923 0.000 0.815 213 A HN 0.141 nan 8.150 nan 0.000 0.443 214 F N 0.013 119.941 119.950 -0.037 0.000 2.293 214 F HA 0.054 4.597 4.527 0.026 0.000 0.297 214 F C 1.995 177.791 175.800 -0.007 0.000 1.089 214 F CA 0.511 58.501 58.000 -0.017 0.000 1.377 214 F CB -0.569 38.444 39.000 0.022 0.000 1.051 214 F HN 0.079 nan 8.300 nan 0.000 0.511 215 L N -0.553 120.770 121.223 0.166 0.000 2.141 215 L HA -0.139 4.216 4.340 0.026 0.000 0.209 215 L C 2.586 179.491 176.870 0.059 0.000 1.094 215 L CA 1.083 55.982 54.840 0.098 0.000 0.763 215 L CB -1.006 41.100 42.059 0.079 0.000 0.908 215 L HN 0.114 nan 8.230 nan 0.000 0.437 216 A N -0.451 122.387 122.820 0.030 0.000 2.121 216 A HA 0.135 4.471 4.320 0.026 0.000 0.218 216 A C 1.815 179.403 177.584 0.008 0.000 1.154 216 A CA 1.302 53.344 52.037 0.008 0.000 0.679 216 A CB -0.357 18.628 19.000 -0.024 0.000 0.795 216 A HN 0.558 nan 8.150 nan 0.000 0.458 217 G N -2.905 105.911 108.800 0.026 0.000 2.227 217 G HA2 0.239 4.215 3.960 0.026 0.000 0.168 217 G HA3 0.239 4.215 3.960 0.026 0.000 0.168 217 G C 0.348 175.271 174.900 0.038 0.000 1.006 217 G CA 0.062 45.181 45.100 0.032 0.000 0.684 217 G HN 1.402 nan 8.290 nan 0.000 0.489 218 A N 0.305 123.137 122.820 0.020 0.000 2.445 218 A HA 0.539 4.875 4.320 0.026 0.000 0.242 218 A C 1.027 178.725 177.584 0.190 0.000 1.075 218 A CA 0.911 52.952 52.037 0.007 0.000 0.777 218 A CB 0.311 19.188 19.000 -0.205 0.000 1.013 218 A HN 0.191 nan 8.150 nan 0.000 0.493 219 D N 0.141 120.622 120.400 0.135 0.000 2.355 219 D HA 0.339 4.994 4.640 0.026 0.000 0.206 219 D C 0.503 176.950 176.300 0.246 0.000 1.010 219 D CA 1.387 55.480 54.000 0.155 0.000 0.875 219 D CB 0.515 41.350 40.800 0.059 0.000 0.966 219 D HN 0.686 nan 8.370 nan 0.000 0.512 220 A N 0.221 123.179 122.820 0.229 0.000 2.587 220 A HA 0.727 5.063 4.320 0.026 0.000 0.293 220 A C -1.583 176.022 177.584 0.034 0.000 1.087 220 A CA -0.507 51.677 52.037 0.244 0.000 0.692 220 A CB 1.992 21.064 19.000 0.119 0.000 1.291 220 A HN 0.008 nan 8.150 nan 0.000 0.407 221 A N 0.818 123.677 122.820 0.065 0.000 2.335 221 A HA 0.686 5.022 4.320 0.026 0.000 0.304 221 A C -0.971 176.695 177.584 0.137 0.000 1.118 221 A CA -0.321 51.608 52.037 -0.181 0.000 0.757 221 A CB 0.802 19.553 19.000 -0.416 0.000 1.188 221 A HN 1.705 nan 8.150 nan 0.000 0.460 222 L N 2.719 124.002 121.223 0.099 0.000 2.325 222 L HA 0.950 5.306 4.340 0.026 0.000 0.278 222 L C -0.115 176.891 176.870 0.226 0.000 1.023 222 L CA -0.195 54.760 54.840 0.192 0.000 0.811 222 L CB 1.692 43.812 42.059 0.102 0.000 1.249 222 L HN 1.034 nan 8.230 nan 0.000 0.431 223 A N 2.976 125.944 122.820 0.246 0.000 2.599 223 A HA 0.878 5.214 4.320 0.026 0.000 0.290 223 A C -0.788 176.807 177.584 0.019 0.000 1.101 223 A CA 0.122 52.194 52.037 0.058 0.000 0.674 223 A CB 1.273 20.225 19.000 -0.080 0.000 1.277 223 A HN 1.009 nan 8.150 nan 0.000 0.419 224 A N -0.232 122.464 122.820 -0.207 0.000 1.780 224 A HA 0.462 4.798 4.320 0.026 0.000 0.178 224 A C 2.097 179.149 177.584 -0.887 0.000 2.054 224 A CA 1.421 53.229 52.037 -0.382 0.000 1.289 224 A CB -1.186 17.798 19.000 -0.027 0.000 0.942 224 A HN 1.998 nan 8.150 nan 0.000 0.659 225 S N 1.163 116.535 115.700 -0.547 0.000 2.374 225 S HA -0.226 4.260 4.470 0.026 0.000 0.227 225 S C 1.879 176.161 174.600 -0.531 0.000 1.037 225 S CA 2.349 60.163 58.200 -0.644 0.000 1.024 225 S CB -1.726 61.318 63.200 -0.260 0.000 0.861 225 S HN 1.459 nan 8.310 nan 0.000 0.456 226 V N -1.459 118.194 119.914 -0.436 0.000 2.469 226 V HA -0.102 4.033 4.120 0.026 0.000 0.251 226 V C 2.081 177.981 176.094 -0.323 0.000 1.064 226 V CA 1.682 63.757 62.300 -0.374 0.000 1.066 226 V CB -1.402 30.138 31.823 -0.471 0.000 0.667 226 V HN 0.385 nan 8.190 nan 0.000 0.461 227 F N 0.757 120.592 119.950 -0.191 0.000 2.220 227 F HA 0.193 4.734 4.527 0.024 0.000 0.290 227 F C 2.702 178.657 175.800 0.258 0.000 1.080 227 F CA 1.154 59.147 58.000 -0.012 0.000 1.318 227 F CB -1.270 37.619 39.000 -0.184 0.000 1.063 227 F HN 0.176 nan 8.300 nan 0.000 0.498 228 H N -0.680 118.594 119.070 0.341 0.000 2.387 228 H HA -0.112 4.459 4.556 0.025 0.000 0.299 228 H C 1.437 176.818 175.328 0.089 0.000 1.099 228 H CA 1.108 57.316 56.048 0.266 0.000 1.315 228 H CB -0.884 28.780 29.762 -0.163 0.000 1.380 228 H HN 0.155 nan 8.280 nan 0.000 0.513 229 F N 0.154 120.185 119.950 0.135 0.000 2.664 229 F HA 0.273 4.817 4.527 0.028 0.000 0.301 229 F C 0.949 176.696 175.800 -0.089 0.000 1.126 229 F CA -0.487 57.498 58.000 -0.025 0.000 1.373 229 F CB -0.466 38.537 39.000 0.004 0.000 1.042 229 F HN -0.067 nan 8.300 nan 0.000 0.535 230 R N 0.198 120.735 120.500 0.061 0.000 3.627 230 R HA -0.263 4.092 4.340 0.026 0.000 0.281 230 R C 1.076 177.432 176.300 0.094 0.000 1.140 230 R CA 0.873 57.012 56.100 0.066 0.000 0.761 230 R CB -1.745 28.510 30.300 -0.075 0.000 1.181 230 R HN 0.447 nan 8.270 nan 0.000 0.472 231 E N -0.087 120.170 120.200 0.094 0.000 2.112 231 E HA 0.032 4.398 4.350 0.026 0.000 0.190 231 E C 0.590 177.206 176.600 0.027 0.000 0.979 231 E CA 0.782 57.211 56.400 0.048 0.000 0.814 231 E CB 0.234 29.950 29.700 0.028 0.000 0.762 231 E HN 0.367 nan 8.360 nan 0.000 0.460 232 I N 1.449 122.045 120.570 0.044 0.000 2.465 232 I HA 0.132 4.317 4.170 0.026 0.000 0.291 232 I C -0.541 175.690 176.117 0.189 0.000 1.014 232 I CA -0.776 60.559 61.300 0.058 0.000 1.093 232 I CB 1.862 39.843 38.000 -0.032 0.000 1.267 232 I HN -0.068 nan 8.210 nan 0.000 0.431 233 D N 5.371 125.849 120.400 0.130 0.000 2.264 233 D HA 0.144 4.799 4.640 0.026 0.000 0.250 233 D C 0.835 177.189 176.300 0.090 0.000 1.113 233 D CA -0.279 53.806 54.000 0.141 0.000 0.871 233 D CB 2.262 43.122 40.800 0.101 0.000 1.167 233 D HN 0.239 nan 8.370 nan 0.000 0.447 234 V N 5.360 125.305 119.914 0.050 0.000 2.295 234 V HA -0.221 3.915 4.120 0.026 0.000 0.246 234 V C 2.673 178.737 176.094 -0.050 0.000 1.049 234 V CA 1.952 64.213 62.300 -0.064 0.000 1.024 234 V CB -0.598 31.099 31.823 -0.210 0.000 0.648 234 V HN 0.627 nan 8.190 nan 0.000 0.447 235 R N 0.172 120.653 120.500 -0.032 0.000 2.091 235 R HA -0.198 4.157 4.340 0.026 0.000 0.238 235 R C 2.258 178.563 176.300 0.008 0.000 1.136 235 R CA 1.986 58.074 56.100 -0.020 0.000 0.959 235 R CB -0.269 30.022 30.300 -0.015 0.000 0.856 235 R HN 0.621 nan 8.270 nan 0.000 0.437 236 E N 0.203 120.417 120.200 0.024 0.000 2.077 236 E HA -0.221 4.145 4.350 0.026 0.000 0.193 236 E C 1.962 178.601 176.600 0.066 0.000 0.989 236 E CA 1.314 57.740 56.400 0.043 0.000 0.800 236 E CB -0.181 29.539 29.700 0.034 0.000 0.746 236 E HN 0.240 nan 8.360 nan 0.000 0.452 237 L N 1.754 122.994 121.223 0.028 0.000 2.042 237 L HA -0.210 4.146 4.340 0.026 0.000 0.210 237 L C 1.838 178.772 176.870 0.105 0.000 1.076 237 L CA 1.903 56.760 54.840 0.027 0.000 0.749 237 L CB -0.167 41.826 42.059 -0.110 0.000 0.893 237 L HN -0.087 nan 8.230 nan 0.000 0.432 238 K N -0.727 119.699 120.400 0.043 0.000 2.103 238 K HA -0.102 4.234 4.320 0.026 0.000 0.204 238 K C 1.961 178.589 176.600 0.047 0.000 1.052 238 K CA 1.264 57.571 56.287 0.034 0.000 0.945 238 K CB -0.155 32.336 32.500 -0.014 0.000 0.722 238 K HN 0.403 nan 8.250 nan 0.000 0.443 239 E N 0.357 120.591 120.200 0.056 0.000 2.085 239 E HA -0.233 4.133 4.350 0.026 0.000 0.194 239 E C 1.946 178.594 176.600 0.080 0.000 0.994 239 E CA 1.257 57.686 56.400 0.048 0.000 0.801 239 E CB -0.313 29.417 29.700 0.050 0.000 0.743 239 E HN 0.380 nan 8.360 nan 0.000 0.453 240 Y N 1.555 121.874 120.300 0.032 0.000 2.181 240 Y HA -0.168 4.398 4.550 0.026 0.000 0.288 240 Y C 2.184 178.185 175.900 0.169 0.000 1.146 240 Y CA 1.345 59.505 58.100 0.099 0.000 1.164 240 Y CB -0.313 38.217 38.460 0.117 0.000 0.982 240 Y HN -0.085 nan 8.280 nan 0.000 0.515 241 L N 0.058 121.332 121.223 0.086 0.000 2.093 241 L HA -0.162 4.193 4.340 0.026 0.000 0.208 241 L C 2.476 179.311 176.870 -0.059 0.000 1.085 241 L CA 1.601 56.450 54.840 0.016 0.000 0.755 241 L CB -0.550 41.583 42.059 0.123 0.000 0.904 241 L HN 0.105 nan 8.230 nan 0.000 0.435 242 K N 1.163 121.528 120.400 -0.059 0.000 2.057 242 K HA -0.237 4.098 4.320 0.026 0.000 0.207 242 K C 2.091 178.612 176.600 -0.132 0.000 1.049 242 K CA 1.606 57.844 56.287 -0.083 0.000 0.931 242 K CB -0.169 32.293 32.500 -0.064 0.000 0.714 242 K HN 0.061 nan 8.250 nan 0.000 0.440 243 K N -0.679 119.599 120.400 -0.204 0.000 2.147 243 K HA -0.158 4.177 4.320 0.026 0.000 0.205 243 K C 0.656 176.967 176.600 -0.482 0.000 1.049 243 K CA 1.371 57.449 56.287 -0.349 0.000 0.936 243 K CB -0.075 32.156 32.500 -0.449 0.000 0.722 243 K HN 0.371 nan 8.250 nan 0.000 0.446 244 H N -1.057 117.885 119.070 -0.212 0.000 2.524 244 H HA 0.169 4.741 4.556 0.026 0.000 0.299 244 H C 0.637 175.897 175.328 -0.114 0.000 1.074 244 H CA 0.585 56.522 56.048 -0.185 0.000 1.115 244 H CB 0.830 30.416 29.762 -0.293 0.000 1.522 244 H HN 0.538 nan 8.280 nan 0.000 0.543 245 G N 0.998 109.773 108.800 -0.041 0.000 2.136 245 G HA2 -0.277 3.699 3.960 0.026 0.000 0.242 245 G HA3 -0.277 3.699 3.960 0.026 0.000 0.242 245 G C 0.159 175.035 174.900 -0.042 0.000 0.989 245 G CA 0.279 45.358 45.100 -0.035 0.000 0.682 245 G HN 0.240 nan 8.290 nan 0.000 0.522 246 V N 0.410 120.290 119.914 -0.056 0.000 2.509 246 V HA 0.446 4.581 4.120 0.026 0.000 0.284 246 V C 0.634 176.645 176.094 -0.139 0.000 1.047 246 V CA -0.617 61.615 62.300 -0.113 0.000 0.952 246 V CB 1.689 33.429 31.823 -0.137 0.000 0.988 246 V HN 0.351 nan 8.190 nan 0.000 0.469 247 N N 3.812 122.413 118.700 -0.165 0.000 2.555 247 N HA 0.331 5.087 4.740 0.026 0.000 0.244 247 N C -0.501 174.909 175.510 -0.167 0.000 1.114 247 N CA -0.265 52.702 53.050 -0.138 0.000 0.963 247 N CB 0.561 38.982 38.487 -0.110 0.000 1.276 247 N HN 0.623 nan 8.380 nan 0.000 0.510 248 V N 1.159 120.991 119.914 -0.137 0.000 2.966 248 V HA 0.564 4.700 4.120 0.026 0.000 0.317 248 V C 0.493 176.538 176.094 -0.083 0.000 1.070 248 V CA -1.262 60.965 62.300 -0.122 0.000 1.008 248 V CB 1.483 33.249 31.823 -0.095 0.000 1.070 248 V HN 0.502 nan 8.190 nan 0.000 0.457 249 R N 2.179 122.637 120.500 -0.071 0.000 2.291 249 R HA 0.498 4.854 4.340 0.026 0.000 0.333 249 R C -1.271 174.998 176.300 -0.051 0.000 1.082 249 R CA -0.272 55.794 56.100 -0.056 0.000 0.948 249 R CB 0.017 30.287 30.300 -0.051 0.000 1.009 249 R HN 0.864 nan 8.270 nan 0.000 0.460 250 L N 4.542 125.737 121.223 -0.046 0.000 2.325 250 L HA 0.322 4.678 4.340 0.026 0.000 0.281 250 L C -0.209 176.640 176.870 -0.036 0.000 1.004 250 L CA -0.894 53.922 54.840 -0.040 0.000 0.823 250 L CB 1.982 44.018 42.059 -0.037 0.000 1.236 250 L HN 0.713 nan 8.230 nan 0.000 0.415 251 E N 0.000 120.179 120.200 -0.035 0.000 2.725 251 E HA 0.000 4.366 4.350 0.026 0.000 0.291 251 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 251 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 251 E HN 0.000 nan 8.360 nan 0.000 0.440