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 1ooe_1_A DATA FIRST_RESID 2 DATA SEQUENCE SSGKVIVYGG KGALGSAILE FFKKNGYTVL NIDLSANDQA DSNILVDGNK DATA SEQUENCE NWTEQEQSIL EQTASSLQGS QVDGVFCVAG GWAGGSASSK DFVKNADLMI DATA SEQUENCE KQSVWSSAIA AKLATTHLKP GGLLQLTGAA AAMGPTPSMI GYGMAKAAVH DATA SEQUENCE HLTSSLAAKD SGLPDNSAVL TIMPVTLDTP MNRKWMPNAD HSSWTPLSFI DATA SEQUENCE SEHLLKWTTE TSSRPSSGAL LKITTENGTS TITPQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.504 174.600 -0.161 0.000 1.055 2 S CA 0.000 58.145 58.200 -0.091 0.000 1.107 2 S CB 0.000 63.160 63.200 -0.067 0.000 0.593 3 S N 1.532 117.061 115.700 -0.285 0.000 2.474 3 S HA 0.534 5.005 4.470 0.001 0.000 0.235 3 S C 1.164 175.411 174.600 -0.588 0.000 0.997 3 S CA 0.992 58.899 58.200 -0.488 0.000 0.949 3 S CB -0.086 62.659 63.200 -0.758 0.000 0.766 3 S HN 1.519 nan 8.310 nan 0.000 0.517 4 G N 0.248 108.821 108.800 -0.380 0.000 2.362 4 G HA2 0.259 4.219 3.960 0.001 0.000 0.288 4 G HA3 0.259 4.219 3.960 0.001 0.000 0.288 4 G C -2.086 172.912 174.900 0.162 0.000 1.305 4 G CA -1.097 43.960 45.100 -0.070 0.000 0.910 4 G HN 0.125 nan 8.290 nan 0.000 0.518 5 K N -0.702 119.846 120.400 0.247 0.000 2.422 5 K HA 0.767 5.087 4.320 0.001 0.000 0.251 5 K C -0.554 176.122 176.600 0.127 0.000 0.933 5 K CA -0.897 55.501 56.287 0.185 0.000 0.798 5 K CB 2.921 35.461 32.500 0.065 0.000 1.238 5 K HN 1.258 nan 8.250 nan 0.000 0.428 6 V N -0.845 119.077 119.914 0.013 0.000 3.049 6 V HA 0.630 4.750 4.120 0.001 0.000 0.309 6 V C -0.848 175.098 176.094 -0.247 0.000 1.148 6 V CA -1.023 61.130 62.300 -0.245 0.000 0.990 6 V CB 1.703 33.233 31.823 -0.488 0.000 1.039 6 V HN 0.688 nan 8.190 nan 0.000 0.430 7 I N 2.528 122.884 120.570 -0.357 0.000 2.404 7 I HA 0.596 4.767 4.170 0.001 0.000 0.293 7 I C -0.814 175.187 176.117 -0.193 0.000 0.992 7 I CA -0.969 60.202 61.300 -0.215 0.000 1.149 7 I CB 2.126 40.035 38.000 -0.153 0.000 1.315 7 I HN 0.471 nan 8.210 nan 0.000 0.446 8 V N 6.810 126.696 119.914 -0.046 0.000 2.326 8 V HA 0.193 4.313 4.120 0.001 0.000 0.281 8 V C -0.857 175.312 176.094 0.124 0.000 1.015 8 V CA -0.680 61.667 62.300 0.079 0.000 0.823 8 V CB 1.145 33.028 31.823 0.099 0.000 1.009 8 V HN 0.429 nan 8.190 nan 0.000 0.436 9 Y N 3.704 124.030 120.300 0.044 0.000 2.535 9 Y HA 0.593 5.143 4.550 0.001 0.000 0.349 9 Y C 0.948 176.885 175.900 0.063 0.000 0.992 9 Y CA -0.082 58.048 58.100 0.050 0.000 1.248 9 Y CB 0.881 39.375 38.460 0.057 0.000 1.124 9 Y HN 0.862 nan 8.280 nan 0.000 0.520 10 G N 3.194 112.180 108.800 0.309 0.000 2.181 10 G HA2 -0.197 3.763 3.960 0.001 0.000 0.152 10 G HA3 -0.197 3.763 3.960 0.001 0.000 0.152 10 G C 0.990 175.972 174.900 0.137 0.000 1.026 10 G CA -0.058 45.171 45.100 0.216 0.000 0.699 10 G HN 1.115 nan 8.290 nan 0.000 0.497 11 G N -0.109 108.756 108.800 0.109 0.000 2.708 11 G HA2 0.072 4.033 3.960 0.001 0.000 0.210 11 G HA3 0.072 4.033 3.960 0.001 0.000 0.210 11 G C 1.506 176.450 174.900 0.074 0.000 1.141 11 G CA 1.263 46.415 45.100 0.087 0.000 0.788 11 G HN 0.443 nan 8.290 nan 0.000 0.531 12 K N 0.576 121.018 120.400 0.070 0.000 2.356 12 K HA 0.107 4.427 4.320 0.001 0.000 0.195 12 K C 1.586 178.223 176.600 0.061 0.000 1.037 12 K CA 0.193 56.516 56.287 0.060 0.000 1.014 12 K CB 0.195 32.727 32.500 0.053 0.000 0.815 12 K HN 0.229 nan 8.250 nan 0.000 0.507 13 G N 0.253 109.094 108.800 0.068 0.000 2.616 13 G HA2 0.308 4.269 3.960 0.001 0.000 0.268 13 G HA3 0.308 4.269 3.960 0.001 0.000 0.268 13 G C 1.097 176.031 174.900 0.056 0.000 1.213 13 G CA 0.154 45.291 45.100 0.061 0.000 0.926 13 G HN 0.107 nan 8.290 nan 0.000 0.523 14 A N 0.007 122.855 122.820 0.046 0.000 1.865 14 A HA -0.069 4.251 4.320 0.001 0.000 0.217 14 A C 2.332 179.941 177.584 0.042 0.000 1.191 14 A CA 1.982 54.043 52.037 0.041 0.000 0.623 14 A CB -0.686 18.330 19.000 0.027 0.000 0.826 14 A HN 0.761 nan 8.150 nan 0.000 0.444 15 L N -0.007 121.238 121.223 0.037 0.000 2.056 15 L HA 0.052 4.393 4.340 0.001 0.000 0.207 15 L C 2.405 179.309 176.870 0.057 0.000 1.078 15 L CA 2.339 57.200 54.840 0.036 0.000 0.749 15 L CB -1.163 40.912 42.059 0.027 0.000 0.901 15 L HN 0.306 nan 8.230 nan 0.000 0.433 16 G N -1.052 107.791 108.800 0.072 0.000 2.440 16 G HA2 -0.309 3.652 3.960 0.001 0.000 0.218 16 G HA3 -0.309 3.652 3.960 0.001 0.000 0.218 16 G C 1.613 176.572 174.900 0.098 0.000 1.154 16 G CA 1.172 46.328 45.100 0.094 0.000 0.767 16 G HN 0.590 nan 8.290 nan 0.000 0.552 17 S N 1.205 116.956 115.700 0.086 0.000 2.383 17 S HA 0.163 4.634 4.470 0.001 0.000 0.227 17 S C 2.597 177.261 174.600 0.106 0.000 1.026 17 S CA 1.442 59.695 58.200 0.089 0.000 0.981 17 S CB -0.443 62.800 63.200 0.073 0.000 0.818 17 S HN 0.588 nan 8.310 nan 0.000 0.472 18 A N 2.041 124.917 122.820 0.094 0.000 1.902 18 A HA 0.112 4.433 4.320 0.001 0.000 0.217 18 A C 2.224 179.903 177.584 0.158 0.000 1.181 18 A CA 1.391 53.489 52.037 0.101 0.000 0.623 18 A CB -0.810 18.221 19.000 0.052 0.000 0.818 18 A HN 0.565 nan 8.150 nan 0.000 0.443 19 I N -0.646 120.013 120.570 0.150 0.000 2.179 19 I HA -0.236 3.934 4.170 0.001 0.000 0.242 19 I C 2.514 178.838 176.117 0.346 0.000 1.088 19 I CA 1.343 62.784 61.300 0.236 0.000 1.357 19 I CB -0.288 37.786 38.000 0.123 0.000 1.051 19 I HN 0.426 nan 8.210 nan 0.000 0.409 20 L N 0.620 121.978 121.223 0.226 0.000 2.012 20 L HA -0.240 4.101 4.340 0.001 0.000 0.210 20 L C 2.698 179.711 176.870 0.238 0.000 1.073 20 L CA 1.692 56.656 54.840 0.207 0.000 0.748 20 L CB -0.339 41.801 42.059 0.135 0.000 0.891 20 L HN 0.206 nan 8.230 nan 0.000 0.431 21 E N -0.347 119.979 120.200 0.211 0.000 2.077 21 E HA -0.260 4.090 4.350 0.001 0.000 0.193 21 E C 1.978 178.714 176.600 0.227 0.000 0.989 21 E CA 1.412 57.925 56.400 0.187 0.000 0.800 21 E CB -0.483 29.310 29.700 0.156 0.000 0.746 21 E HN 0.524 nan 8.360 nan 0.000 0.452 22 F N 0.469 120.495 119.950 0.127 0.000 2.102 22 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 22 F C 2.068 177.902 175.800 0.056 0.000 1.105 22 F CA 1.143 59.183 58.000 0.068 0.000 1.239 22 F CB -0.350 38.669 39.000 0.032 0.000 0.991 22 F HN -0.096 nan 8.300 nan 0.000 0.474 23 F N 0.700 120.690 119.950 0.066 0.000 2.186 23 F HA -0.108 4.420 4.527 0.002 0.000 0.299 23 F C 2.506 178.349 175.800 0.070 0.000 1.090 23 F CA 1.638 59.631 58.000 -0.013 0.000 1.307 23 F CB -0.759 38.245 39.000 0.006 0.000 1.019 23 F HN -0.104 nan 8.300 nan 0.000 0.489 24 K N 0.856 121.400 120.400 0.240 0.000 2.057 24 K HA -0.240 4.080 4.320 0.001 0.000 0.207 24 K C 2.252 178.889 176.600 0.063 0.000 1.049 24 K CA 1.533 57.916 56.287 0.159 0.000 0.931 24 K CB -0.193 32.385 32.500 0.130 0.000 0.714 24 K HN 0.127 nan 8.250 nan 0.000 0.440 25 K N 0.359 120.753 120.400 -0.010 0.000 2.209 25 K HA -0.091 4.229 4.320 0.001 0.000 0.204 25 K C 0.778 177.297 176.600 -0.136 0.000 1.048 25 K CA 1.145 57.386 56.287 -0.078 0.000 0.940 25 K CB 0.066 32.498 32.500 -0.113 0.000 0.729 25 K HN 0.173 nan 8.250 nan 0.000 0.451 26 N N 0.098 118.689 118.700 -0.181 0.000 2.327 26 N HA 0.033 4.774 4.740 0.001 0.000 0.231 26 N C 0.171 175.684 175.510 0.004 0.000 1.130 26 N CA 0.782 53.737 53.050 -0.158 0.000 0.845 26 N CB 1.091 39.371 38.487 -0.344 0.000 1.073 26 N HN 0.461 nan 8.380 nan 0.000 0.496 27 G N 0.399 109.204 108.800 0.009 0.000 2.159 27 G HA2 -0.293 3.667 3.960 0.001 0.000 0.256 27 G HA3 -0.293 3.667 3.960 0.001 0.000 0.256 27 G C -0.299 174.570 174.900 -0.053 0.000 0.977 27 G CA 0.047 45.123 45.100 -0.040 0.000 0.652 27 G HN 0.349 nan 8.290 nan 0.000 0.531 28 Y N 0.731 121.064 120.300 0.056 0.000 2.335 28 Y HA 0.591 5.141 4.550 0.000 0.000 0.323 28 Y C 1.256 177.211 175.900 0.091 0.000 1.224 28 Y CA -0.034 58.135 58.100 0.115 0.000 1.241 28 Y CB 1.333 39.954 38.460 0.268 0.000 1.235 28 Y HN 0.037 nan 8.280 nan 0.000 0.492 29 T N 3.402 118.088 114.554 0.220 0.000 2.817 29 T HA 0.481 4.832 4.350 0.001 0.000 0.293 29 T C -0.718 174.067 174.700 0.142 0.000 0.964 29 T CA -0.643 61.534 62.100 0.129 0.000 1.085 29 T CB 0.177 69.087 68.868 0.070 0.000 0.921 29 T HN 0.486 nan 8.240 nan 0.000 0.502 30 V N 2.104 122.078 119.914 0.101 0.000 2.487 30 V HA 0.739 4.859 4.120 0.001 0.000 0.298 30 V C -1.021 175.086 176.094 0.021 0.000 1.028 30 V CA -1.190 61.150 62.300 0.066 0.000 0.860 30 V CB 1.146 33.027 31.823 0.096 0.000 0.991 30 V HN 0.564 nan 8.190 nan 0.000 0.427 31 L N 4.419 125.632 121.223 -0.018 0.000 2.296 31 L HA 0.559 4.899 4.340 0.001 0.000 0.286 31 L C 0.020 176.866 176.870 -0.040 0.000 1.023 31 L CA -0.003 54.814 54.840 -0.038 0.000 0.812 31 L CB 1.250 43.267 42.059 -0.070 0.000 1.223 31 L HN 0.910 nan 8.230 nan 0.000 0.421 32 N N 3.534 122.215 118.700 -0.031 0.000 2.430 32 N HA 0.621 5.361 4.740 0.001 0.000 0.292 32 N C -1.254 174.211 175.510 -0.076 0.000 1.051 32 N CA -0.292 52.741 53.050 -0.028 0.000 0.917 32 N CB 1.009 39.496 38.487 0.000 0.000 1.164 32 N HN 0.506 nan 8.380 nan 0.000 0.484 33 I N 2.444 122.942 120.570 -0.120 0.000 2.411 33 I HA 0.392 4.562 4.170 0.001 0.000 0.284 33 I C -0.624 175.375 176.117 -0.196 0.000 1.012 33 I CA -0.527 60.620 61.300 -0.255 0.000 1.119 33 I CB 1.315 38.973 38.000 -0.571 0.000 1.261 33 I HN 0.539 nan 8.210 nan 0.000 0.448 34 D N 3.633 123.968 120.400 -0.109 0.000 2.779 34 D HA 0.308 4.949 4.640 0.001 0.000 0.331 34 D C 0.358 176.659 176.300 0.002 0.000 1.331 34 D CA -0.524 53.468 54.000 -0.013 0.000 0.866 34 D CB 1.719 42.536 40.800 0.030 0.000 1.409 34 D HN 0.256 nan 8.370 nan 0.000 0.486 35 L N 0.295 121.538 121.223 0.033 0.000 2.376 35 L HA 0.028 4.368 4.340 0.001 0.000 0.219 35 L C 1.028 177.911 176.870 0.021 0.000 1.133 35 L CA 0.817 55.675 54.840 0.031 0.000 0.816 35 L CB -0.324 41.759 42.059 0.039 0.000 0.933 35 L HN 0.292 nan 8.230 nan 0.000 0.449 36 S N -1.767 113.944 115.700 0.019 0.000 2.638 36 S HA 0.754 5.225 4.470 0.001 0.000 0.274 36 S C -0.592 174.015 174.600 0.012 0.000 1.157 36 S CA -0.695 57.515 58.200 0.016 0.000 0.826 36 S CB 1.942 65.154 63.200 0.021 0.000 1.139 36 S HN -0.011 nan 8.310 nan 0.000 0.474 37 A N 1.339 124.165 122.820 0.011 0.000 2.340 37 A HA 0.619 4.940 4.320 0.001 0.000 0.268 37 A C 0.016 177.611 177.584 0.018 0.000 1.100 37 A CA -0.565 51.477 52.037 0.010 0.000 0.803 37 A CB -0.010 18.995 19.000 0.007 0.000 1.043 37 A HN 0.763 nan 8.150 nan 0.000 0.488 38 N N 1.171 119.883 118.700 0.020 0.000 2.501 38 N HA 0.133 4.873 4.740 0.001 0.000 0.245 38 N C -0.236 175.290 175.510 0.027 0.000 0.974 38 N CA -0.320 52.747 53.050 0.029 0.000 0.941 38 N CB 1.231 39.740 38.487 0.036 0.000 1.122 38 N HN 0.604 nan 8.380 nan 0.000 0.507 39 D N 2.038 122.453 120.400 0.026 0.000 2.403 39 D HA -0.137 4.503 4.640 0.001 0.000 0.227 39 D C 0.670 176.987 176.300 0.028 0.000 0.995 39 D CA 1.024 55.039 54.000 0.024 0.000 0.928 39 D CB 0.312 41.125 40.800 0.022 0.000 0.887 39 D HN 0.383 nan 8.370 nan 0.000 0.529 40 Q N -0.080 119.742 119.800 0.035 0.000 2.396 40 Q HA 0.303 4.643 4.340 0.001 0.000 0.209 40 Q C 0.685 176.712 176.000 0.046 0.000 0.906 40 Q CA 0.319 56.147 55.803 0.042 0.000 0.927 40 Q CB 0.331 29.101 28.738 0.052 0.000 1.069 40 Q HN 0.439 nan 8.270 nan 0.000 0.523 41 A N 0.953 123.797 122.820 0.040 0.000 2.351 41 A HA 0.149 4.469 4.320 0.001 0.000 0.257 41 A C 0.195 177.796 177.584 0.028 0.000 1.087 41 A CA -0.221 51.839 52.037 0.038 0.000 0.798 41 A CB 0.323 19.339 19.000 0.027 0.000 1.033 41 A HN 0.053 nan 8.150 nan 0.000 0.488 42 D N -0.203 120.214 120.400 0.029 0.000 2.234 42 D HA 0.107 4.747 4.640 0.001 0.000 0.205 42 D C 0.063 176.367 176.300 0.007 0.000 0.962 42 D CA 1.585 55.597 54.000 0.020 0.000 0.855 42 D CB 0.201 41.016 40.800 0.025 0.000 0.951 42 D HN 0.324 nan 8.370 nan 0.000 0.500 43 S N -0.317 115.383 115.700 -0.001 0.000 2.540 43 S HA 0.408 4.878 4.470 0.001 0.000 0.275 43 S C -1.240 173.348 174.600 -0.020 0.000 1.123 43 S CA -0.930 57.261 58.200 -0.014 0.000 0.907 43 S CB 1.639 64.823 63.200 -0.028 0.000 1.081 43 S HN 0.023 nan 8.310 nan 0.000 0.476 44 N N 2.234 120.921 118.700 -0.022 0.000 2.354 44 N HA 0.441 5.182 4.740 0.001 0.000 0.287 44 N C -1.367 174.119 175.510 -0.040 0.000 1.016 44 N CA -0.484 52.549 53.050 -0.027 0.000 0.871 44 N CB 1.397 39.876 38.487 -0.014 0.000 1.299 44 N HN 0.424 nan 8.380 nan 0.000 0.482 45 I N 2.990 123.523 120.570 -0.062 0.000 2.312 45 I HA 0.255 4.425 4.170 0.001 0.000 0.290 45 I C 0.141 176.216 176.117 -0.069 0.000 1.008 45 I CA -0.755 60.501 61.300 -0.074 0.000 1.226 45 I CB 0.994 38.925 38.000 -0.115 0.000 1.371 45 I HN 0.291 nan 8.210 nan 0.000 0.468 46 L N 8.627 129.825 121.223 -0.042 0.000 2.290 46 L HA 0.400 4.740 4.340 0.001 0.000 0.284 46 L C -0.349 176.510 176.870 -0.018 0.000 1.078 46 L CA -0.010 54.814 54.840 -0.025 0.000 0.815 46 L CB 1.227 43.281 42.059 -0.009 0.000 1.162 46 L HN 0.293 nan 8.230 nan 0.000 0.435 47 V N 4.584 124.492 119.914 -0.010 0.000 2.398 47 V HA 0.310 4.430 4.120 0.001 0.000 0.286 47 V C -0.343 175.778 176.094 0.044 0.000 1.026 47 V CA -0.739 61.574 62.300 0.021 0.000 0.868 47 V CB 1.432 33.273 31.823 0.031 0.000 0.982 47 V HN 0.686 nan 8.190 nan 0.000 0.443 48 D N 3.870 124.306 120.400 0.060 0.000 2.396 48 D HA 0.249 4.889 4.640 0.001 0.000 0.225 48 D C 1.259 177.611 176.300 0.087 0.000 1.121 48 D CA 0.056 54.092 54.000 0.061 0.000 0.853 48 D CB 1.762 42.596 40.800 0.056 0.000 1.043 48 D HN 0.636 nan 8.370 nan 0.000 0.500 49 G N 3.806 112.649 108.800 0.071 0.000 2.498 49 G HA2 -0.256 3.704 3.960 0.001 0.000 0.219 49 G HA3 -0.256 3.704 3.960 0.001 0.000 0.219 49 G C 1.289 176.234 174.900 0.075 0.000 1.119 49 G CA 0.136 45.278 45.100 0.070 0.000 0.766 49 G HN 0.464 nan 8.290 nan 0.000 0.552 50 N N 0.337 119.080 118.700 0.072 0.000 2.446 50 N HA 0.022 4.763 4.740 0.001 0.000 0.179 50 N C 0.781 176.356 175.510 0.107 0.000 1.054 50 N CA 0.409 53.502 53.050 0.071 0.000 0.905 50 N CB 0.245 38.761 38.487 0.049 0.000 0.973 50 N HN 0.381 nan 8.380 nan 0.000 0.448 51 K N 1.907 122.385 120.400 0.130 0.000 2.202 51 K HA 0.071 4.391 4.320 0.001 0.000 0.264 51 K C 0.392 177.134 176.600 0.236 0.000 1.010 51 K CA -0.528 55.846 56.287 0.144 0.000 0.940 51 K CB 0.540 33.109 32.500 0.115 0.000 0.983 51 K HN 0.176 nan 8.250 nan 0.000 0.475 52 N N -0.153 118.656 118.700 0.180 0.000 2.322 52 N HA -0.068 4.673 4.740 0.001 0.000 0.270 52 N C 0.610 176.077 175.510 -0.071 0.000 1.286 52 N CA -0.407 52.753 53.050 0.182 0.000 0.948 52 N CB 0.098 38.652 38.487 0.112 0.000 1.164 52 N HN 0.576 nan 8.380 nan 0.000 0.551 53 W N 0.178 120.937 121.300 -0.901 0.000 2.333 53 W HA -0.202 4.458 4.660 0.001 0.000 0.316 53 W C 2.168 178.387 176.519 -0.500 0.000 1.215 53 W CA 3.118 59.734 57.345 -1.214 0.000 1.278 53 W CB -1.523 27.017 29.460 -1.534 0.000 1.154 53 W HN 0.747 nan 8.180 nan 0.000 0.486 54 T N -1.864 112.597 114.554 -0.154 0.000 2.867 54 T HA -0.186 4.164 4.350 0.001 0.000 0.268 54 T C 1.583 176.249 174.700 -0.058 0.000 1.057 54 T CA 1.652 63.660 62.100 -0.153 0.000 1.136 54 T CB -0.561 68.214 68.868 -0.155 0.000 0.874 54 T HN 0.271 nan 8.240 nan 0.000 0.466 55 E N 1.101 121.289 120.200 -0.018 0.000 2.072 55 E HA -0.125 4.226 4.350 0.001 0.000 0.191 55 E C 2.600 179.227 176.600 0.045 0.000 0.985 55 E CA 1.020 57.430 56.400 0.017 0.000 0.801 55 E CB -0.169 29.554 29.700 0.038 0.000 0.750 55 E HN 0.620 nan 8.360 nan 0.000 0.452 56 Q N 0.529 120.376 119.800 0.079 0.000 2.079 56 Q HA -0.200 4.140 4.340 0.001 0.000 0.200 56 Q C 2.222 178.290 176.000 0.113 0.000 0.974 56 Q CA 1.174 57.053 55.803 0.128 0.000 0.840 56 Q CB -0.006 28.866 28.738 0.223 0.000 0.898 56 Q HN 0.289 nan 8.270 nan 0.000 0.430 57 E N 0.869 121.127 120.200 0.097 0.000 2.038 57 E HA -0.303 4.048 4.350 0.001 0.000 0.195 57 E C 2.042 178.664 176.600 0.036 0.000 1.000 57 E CA 1.425 57.866 56.400 0.068 0.000 0.803 57 E CB -0.032 29.656 29.700 -0.020 0.000 0.750 57 E HN 0.315 nan 8.360 nan 0.000 0.448 58 Q N 0.163 119.970 119.800 0.011 0.000 2.061 58 Q HA -0.194 4.147 4.340 0.001 0.000 0.204 58 Q C 2.301 178.312 176.000 0.018 0.000 0.984 58 Q CA 2.066 57.873 55.803 0.006 0.000 0.846 58 Q CB -0.243 28.492 28.738 -0.005 0.000 0.902 58 Q HN 0.208 nan 8.270 nan 0.000 0.421 59 S N -0.279 115.436 115.700 0.025 0.000 2.356 59 S HA -0.117 4.353 4.470 0.001 0.000 0.223 59 S C 1.881 176.491 174.600 0.016 0.000 1.032 59 S CA 1.218 59.431 58.200 0.021 0.000 1.005 59 S CB -0.284 62.932 63.200 0.028 0.000 0.867 59 S HN 0.455 nan 8.310 nan 0.000 0.449 60 I N 0.865 121.449 120.570 0.024 0.000 2.226 60 I HA -0.159 4.011 4.170 0.001 0.000 0.245 60 I C 2.083 178.209 176.117 0.015 0.000 1.100 60 I CA 0.781 62.083 61.300 0.003 0.000 1.374 60 I CB -0.295 37.713 38.000 0.014 0.000 1.057 60 I HN 0.285 nan 8.210 nan 0.000 0.413 61 L N 0.469 121.718 121.223 0.044 0.000 2.056 61 L HA -0.189 4.152 4.340 0.001 0.000 0.207 61 L C 2.439 179.344 176.870 0.057 0.000 1.078 61 L CA 1.776 56.659 54.840 0.070 0.000 0.749 61 L CB -0.779 41.319 42.059 0.064 0.000 0.901 61 L HN 0.214 nan 8.230 nan 0.000 0.433 62 E N -0.941 119.277 120.200 0.031 0.000 2.051 62 E HA -0.264 4.086 4.350 0.001 0.000 0.192 62 E C 2.172 178.777 176.600 0.007 0.000 0.991 62 E CA 1.267 57.679 56.400 0.021 0.000 0.799 62 E CB -0.173 29.534 29.700 0.012 0.000 0.748 62 E HN 0.588 nan 8.360 nan 0.000 0.449 63 Q N 0.012 119.808 119.800 -0.006 0.000 2.119 63 Q HA -0.111 4.230 4.340 0.001 0.000 0.201 63 Q C 2.229 178.200 176.000 -0.048 0.000 0.972 63 Q CA 1.612 57.401 55.803 -0.024 0.000 0.847 63 Q CB -0.046 28.673 28.738 -0.030 0.000 0.903 63 Q HN 0.218 nan 8.270 nan 0.000 0.433 64 T N 0.794 115.312 114.554 -0.061 0.000 2.821 64 T HA -0.099 4.252 4.350 0.001 0.000 0.267 64 T C 1.909 176.499 174.700 -0.184 0.000 1.046 64 T CA 1.124 63.141 62.100 -0.138 0.000 1.139 64 T CB -0.206 68.566 68.868 -0.159 0.000 0.871 64 T HN 0.374 nan 8.240 nan 0.000 0.454 65 A N 0.976 123.757 122.820 -0.066 0.000 1.930 65 A HA -0.056 4.264 4.320 0.001 0.000 0.217 65 A C 2.545 180.121 177.584 -0.013 0.000 1.175 65 A CA 1.927 53.970 52.037 0.009 0.000 0.627 65 A CB -0.961 18.109 19.000 0.116 0.000 0.815 65 A HN 0.441 nan 8.150 nan 0.000 0.443 66 S N -0.771 114.918 115.700 -0.018 0.000 2.382 66 S HA -0.131 4.339 4.470 0.001 0.000 0.228 66 S C 2.294 176.876 174.600 -0.029 0.000 1.027 66 S CA 1.901 60.092 58.200 -0.016 0.000 0.991 66 S CB -0.362 62.830 63.200 -0.013 0.000 0.823 66 S HN 0.629 nan 8.310 nan 0.000 0.469 67 S N 0.180 115.848 115.700 -0.052 0.000 2.377 67 S HA 0.163 4.634 4.470 0.001 0.000 0.223 67 S C 1.785 176.348 174.600 -0.062 0.000 1.030 67 S CA 0.778 58.944 58.200 -0.056 0.000 0.970 67 S CB -0.364 62.794 63.200 -0.070 0.000 0.830 67 S HN 0.575 nan 8.310 nan 0.000 0.473 68 L N 0.716 121.881 121.223 -0.096 0.000 2.131 68 L HA 0.003 4.343 4.340 0.001 0.000 0.206 68 L C 1.841 178.694 176.870 -0.027 0.000 1.087 68 L CA 0.482 55.271 54.840 -0.085 0.000 0.767 68 L CB -0.434 41.519 42.059 -0.177 0.000 0.917 68 L HN 0.315 nan 8.230 nan 0.000 0.441 69 Q N -0.729 119.065 119.800 -0.010 0.000 2.015 69 Q HA -0.310 4.031 4.340 0.001 0.000 0.393 69 Q C 1.323 177.341 176.000 0.031 0.000 0.701 69 Q CA 2.031 57.842 55.803 0.013 0.000 0.921 69 Q CB -1.860 26.880 28.738 0.004 0.000 2.909 69 Q HN 0.482 nan 8.270 nan 0.000 0.814 70 G N 0.088 108.902 108.800 0.022 0.000 3.181 70 G HA2 0.265 4.225 3.960 0.001 0.000 0.219 70 G HA3 0.265 4.225 3.960 0.001 0.000 0.219 70 G C 0.066 174.985 174.900 0.031 0.000 1.182 70 G CA 0.642 45.759 45.100 0.028 0.000 0.791 70 G HN 0.163 nan 8.290 nan 0.000 0.537 71 S N -0.262 115.455 115.700 0.029 0.000 2.617 71 S HA 0.530 5.000 4.470 0.001 0.000 0.283 71 S C -0.081 174.549 174.600 0.050 0.000 1.189 71 S CA -0.509 57.708 58.200 0.028 0.000 1.036 71 S CB 1.999 65.205 63.200 0.010 0.000 1.014 71 S HN 0.397 nan 8.310 nan 0.000 0.522 72 Q N 0.479 120.310 119.800 0.053 0.000 2.333 72 Q HA 0.718 5.059 4.340 0.001 0.000 0.266 72 Q C -0.758 175.272 176.000 0.050 0.000 1.053 72 Q CA -1.029 54.818 55.803 0.074 0.000 0.890 72 Q CB 1.650 30.428 28.738 0.067 0.000 1.337 72 Q HN 0.603 nan 8.270 nan 0.000 0.474 73 V N -2.257 117.686 119.914 0.049 0.000 2.919 73 V HA 0.385 4.505 4.120 0.001 0.000 0.316 73 V C -0.432 175.683 176.094 0.035 0.000 1.077 73 V CA -0.643 61.671 62.300 0.022 0.000 0.977 73 V CB 1.792 33.592 31.823 -0.038 0.000 1.039 73 V HN 0.691 nan 8.190 nan 0.000 0.441 74 D N 1.928 122.365 120.400 0.061 0.000 2.333 74 D HA 0.331 4.971 4.640 0.001 0.000 0.208 74 D C 0.768 177.091 176.300 0.039 0.000 0.984 74 D CA 1.681 55.746 54.000 0.108 0.000 0.873 74 D CB 0.692 41.644 40.800 0.254 0.000 0.935 74 D HN 1.044 nan 8.370 nan 0.000 0.521 75 G N -0.769 107.943 108.800 -0.148 0.000 2.667 75 G HA2 0.468 4.429 3.960 0.001 0.000 0.294 75 G HA3 0.468 4.429 3.960 0.001 0.000 0.294 75 G C -1.760 172.707 174.900 -0.722 0.000 1.467 75 G CA -0.481 44.389 45.100 -0.383 0.000 0.852 75 G HN -0.087 nan 8.290 nan 0.000 0.521 76 V N 1.180 120.734 119.914 -0.600 0.000 2.443 76 V HA 0.581 4.701 4.120 0.001 0.000 0.293 76 V C -1.275 174.645 176.094 -0.289 0.000 1.021 76 V CA -0.709 61.336 62.300 -0.426 0.000 0.848 76 V CB 1.063 32.823 31.823 -0.105 0.000 0.998 76 V HN 0.544 nan 8.190 nan 0.000 0.424 77 F N 3.390 123.341 119.950 0.000 0.000 2.427 77 F HA 0.500 5.027 4.527 0.001 0.000 0.348 77 F C 0.218 176.054 175.800 0.060 0.000 1.125 77 F CA -1.205 56.802 58.000 0.012 0.000 0.989 77 F CB 1.365 40.334 39.000 -0.052 0.000 1.165 77 F HN 0.435 nan 8.300 nan 0.000 0.442 78 C N 5.481 124.913 119.300 0.221 0.000 2.251 78 C HA 0.716 5.177 4.460 0.001 0.000 0.323 78 C C 0.839 175.882 174.990 0.088 0.000 1.241 78 C CA -0.406 58.681 59.018 0.115 0.000 1.601 78 C CB -0.676 27.050 27.740 -0.024 0.000 2.251 78 C HN 0.768 nan 8.230 nan 0.000 0.488 79 V N 3.685 123.661 119.914 0.103 0.000 3.078 79 V HA 0.523 4.644 4.120 0.001 0.000 0.344 79 V C 0.824 176.961 176.094 0.073 0.000 1.409 79 V CA 0.230 62.580 62.300 0.082 0.000 1.146 79 V CB -0.859 31.020 31.823 0.093 0.000 1.126 79 V HN 0.933 nan 8.190 nan 0.000 0.513 80 A N 0.591 123.443 122.820 0.052 0.000 2.332 80 A HA 0.841 5.162 4.320 0.001 0.000 0.258 80 A C 0.850 178.450 177.584 0.027 0.000 1.087 80 A CA 0.540 52.615 52.037 0.063 0.000 0.802 80 A CB -0.019 19.034 19.000 0.089 0.000 1.042 80 A HN 2.244 nan 8.150 nan 0.000 0.489 81 G N -1.201 107.623 108.800 0.040 0.000 2.525 81 G HA2 0.512 4.473 3.960 0.001 0.000 0.685 81 G HA3 0.512 4.473 3.960 0.001 0.000 0.685 81 G C -0.162 174.779 174.900 0.068 0.000 1.285 81 G CA -0.115 45.004 45.100 0.032 0.000 0.849 81 G HN 1.875 nan 8.290 nan 0.000 0.653 82 G N -0.898 107.944 108.800 0.071 0.000 3.212 82 G HA2 0.805 4.765 3.960 0.001 0.000 0.188 82 G HA3 0.805 4.765 3.960 0.001 0.000 0.188 82 G C -1.220 173.791 174.900 0.185 0.000 1.254 82 G CA -0.244 44.918 45.100 0.103 0.000 0.957 82 G HN 1.539 nan 8.290 nan 0.000 0.596 83 W N -0.590 120.655 121.300 -0.091 0.000 3.033 83 W HA 0.698 5.358 4.660 0.001 0.000 0.336 83 W C -0.845 175.581 176.519 -0.154 0.000 1.173 83 W CA -0.452 56.784 57.345 -0.182 0.000 1.185 83 W CB 2.147 31.394 29.460 -0.354 0.000 1.425 83 W HN 0.871 nan 8.180 nan 0.000 0.536 84 A N 3.104 125.281 122.820 -1.072 0.000 2.491 84 A HA 0.675 4.995 4.320 0.001 0.000 0.293 84 A C -0.662 175.945 177.584 -1.629 0.000 1.047 84 A CA -0.108 51.281 52.037 -1.079 0.000 0.735 84 A CB 0.639 19.343 19.000 -0.493 0.000 1.281 84 A HN 1.138 nan 8.150 nan 0.000 0.398 85 G N 0.104 107.921 108.800 -1.637 0.000 2.890 85 G HA2 0.929 4.889 3.960 0.001 0.000 0.189 85 G HA3 0.929 4.889 3.960 0.001 0.000 0.189 85 G C 0.443 175.148 174.900 -0.325 0.000 1.342 85 G CA -0.565 43.986 45.100 -0.916 0.000 1.026 85 G HN 2.437 nan 8.290 nan 0.000 0.579 86 G N -1.463 107.275 108.800 -0.103 0.000 3.014 86 G HA2 0.459 4.419 3.960 0.001 0.000 0.683 86 G HA3 0.459 4.419 3.960 0.001 0.000 0.683 86 G C -0.111 174.810 174.900 0.034 0.000 1.271 86 G CA 0.341 45.434 45.100 -0.012 0.000 0.843 86 G HN 1.670 nan 8.290 nan 0.000 0.612 87 S N 1.061 116.750 115.700 -0.019 0.000 2.652 87 S HA 0.764 5.234 4.470 0.001 0.000 0.267 87 S C 1.991 176.411 174.600 -0.299 0.000 1.201 87 S CA 0.547 58.680 58.200 -0.112 0.000 0.996 87 S CB 1.579 64.720 63.200 -0.099 0.000 1.054 87 S HN 2.288 nan 8.310 nan 0.000 0.561 88 A N 0.769 123.243 122.820 -0.576 0.000 2.070 88 A HA 0.016 4.336 4.320 0.001 0.000 0.220 88 A C 2.217 179.537 177.584 -0.440 0.000 1.159 88 A CA 1.556 52.979 52.037 -1.023 0.000 0.656 88 A CB -1.354 17.146 19.000 -0.834 0.000 0.800 88 A HN 1.214 nan 8.150 nan 0.000 0.453 89 S N -0.776 114.786 115.700 -0.230 0.000 2.558 89 S HA 0.133 4.604 4.470 0.001 0.000 0.217 89 S C 0.962 175.534 174.600 -0.047 0.000 0.975 89 S CA 0.440 58.575 58.200 -0.108 0.000 0.912 89 S CB -0.541 62.610 63.200 -0.082 0.000 0.776 89 S HN 0.461 nan 8.310 nan 0.000 0.526 90 S N 1.441 117.123 115.700 -0.031 0.000 2.562 90 S HA 0.205 4.676 4.470 0.001 0.000 0.281 90 S C 1.088 175.719 174.600 0.050 0.000 1.333 90 S CA -0.523 57.686 58.200 0.016 0.000 1.052 90 S CB 1.015 64.234 63.200 0.032 0.000 0.884 90 S HN 0.525 nan 8.310 nan 0.000 0.506 91 K N 2.076 122.492 120.400 0.027 0.000 2.097 91 K HA -0.091 4.229 4.320 0.001 0.000 0.206 91 K C 0.067 176.686 176.600 0.032 0.000 1.049 91 K CA 1.609 57.911 56.287 0.026 0.000 0.933 91 K CB -0.054 32.449 32.500 0.006 0.000 0.717 91 K HN 0.649 nan 8.250 nan 0.000 0.442 92 D N 0.325 120.738 120.400 0.021 0.000 2.587 92 D HA -0.021 4.619 4.640 0.001 0.000 0.233 92 D C 0.788 177.095 176.300 0.011 0.000 1.213 92 D CA -0.141 53.853 54.000 -0.009 0.000 0.827 92 D CB 0.089 40.859 40.800 -0.050 0.000 1.006 92 D HN 0.153 nan 8.370 nan 0.000 0.490 93 F N 1.547 121.452 119.950 -0.076 0.000 2.069 93 F HA -0.266 4.262 4.527 0.001 0.000 0.298 93 F C 1.780 177.530 175.800 -0.083 0.000 1.113 93 F CA 1.455 59.408 58.000 -0.079 0.000 1.214 93 F CB -0.455 38.511 39.000 -0.057 0.000 0.978 93 F HN -0.130 nan 8.300 nan 0.000 0.474 94 V N 1.031 120.684 119.914 -0.435 0.000 2.379 94 V HA -0.248 3.872 4.120 0.001 0.000 0.245 94 V C 2.541 178.445 176.094 -0.317 0.000 1.044 94 V CA 2.100 64.083 62.300 -0.527 0.000 1.036 94 V CB -0.839 30.800 31.823 -0.307 0.000 0.664 94 V HN 0.375 nan 8.190 nan 0.000 0.453 95 K N 0.477 120.758 120.400 -0.199 0.000 2.044 95 K HA -0.262 4.058 4.320 0.001 0.000 0.210 95 K C 1.958 178.441 176.600 -0.194 0.000 1.049 95 K CA 2.187 58.377 56.287 -0.163 0.000 0.927 95 K CB -0.191 32.240 32.500 -0.114 0.000 0.713 95 K HN 0.428 nan 8.250 nan 0.000 0.443 96 N N 0.466 119.044 118.700 -0.203 0.000 2.270 96 N HA -0.080 4.661 4.740 0.001 0.000 0.181 96 N C 1.602 176.960 175.510 -0.254 0.000 1.016 96 N CA 1.188 54.101 53.050 -0.229 0.000 0.870 96 N CB -0.370 37.975 38.487 -0.236 0.000 0.979 96 N HN 0.321 nan 8.380 nan 0.000 0.431 97 A N 0.868 123.512 122.820 -0.293 0.000 1.902 97 A HA -0.194 4.127 4.320 0.001 0.000 0.217 97 A C 2.033 179.459 177.584 -0.264 0.000 1.181 97 A CA 1.919 53.778 52.037 -0.297 0.000 0.623 97 A CB -0.730 17.998 19.000 -0.454 0.000 0.818 97 A HN 0.311 nan 8.150 nan 0.000 0.443 98 D N -0.201 120.041 120.400 -0.263 0.000 2.097 98 D HA -0.125 4.516 4.640 0.001 0.000 0.195 98 D C 1.821 177.935 176.300 -0.310 0.000 0.989 98 D CA 1.312 55.163 54.000 -0.248 0.000 0.827 98 D CB -0.217 40.460 40.800 -0.205 0.000 0.966 98 D HN 0.411 nan 8.370 nan 0.000 0.456 99 L N -0.363 120.691 121.223 -0.282 0.000 2.083 99 L HA -0.149 4.191 4.340 0.001 0.000 0.209 99 L C 2.416 179.104 176.870 -0.305 0.000 1.083 99 L CA 0.625 55.287 54.840 -0.296 0.000 0.752 99 L CB -0.372 41.548 42.059 -0.231 0.000 0.899 99 L HN 0.227 nan 8.230 nan 0.000 0.433 100 M N -0.912 118.533 119.600 -0.257 0.000 2.254 100 M HA -0.126 4.355 4.480 0.001 0.000 0.265 100 M C 2.341 178.487 176.300 -0.257 0.000 1.066 100 M CA 1.423 56.602 55.300 -0.203 0.000 1.123 100 M CB -0.651 31.867 32.600 -0.137 0.000 1.388 100 M HN 0.164 nan 8.290 nan 0.000 0.425 101 I N 0.341 120.725 120.570 -0.309 0.000 2.202 101 I HA -0.254 3.917 4.170 0.001 0.000 0.242 101 I C 2.129 177.873 176.117 -0.620 0.000 1.091 101 I CA 1.327 62.426 61.300 -0.334 0.000 1.368 101 I CB -0.996 36.855 38.000 -0.249 0.000 1.058 101 I HN 0.317 nan 8.210 nan 0.000 0.410 102 K N 0.319 120.156 120.400 -0.938 0.000 2.147 102 K HA -0.197 4.124 4.320 0.001 0.000 0.205 102 K C 2.118 178.250 176.600 -0.780 0.000 1.049 102 K CA 1.282 56.642 56.287 -1.545 0.000 0.936 102 K CB -0.068 31.593 32.500 -1.398 0.000 0.722 102 K HN 0.438 nan 8.250 nan 0.000 0.446 103 Q N -0.609 118.919 119.800 -0.453 0.000 2.123 103 Q HA 0.016 4.356 4.340 0.001 0.000 0.196 103 Q C 1.927 177.829 176.000 -0.162 0.000 0.958 103 Q CA 1.109 56.770 55.803 -0.236 0.000 0.841 103 Q CB 0.402 29.049 28.738 -0.151 0.000 0.915 103 Q HN 0.128 nan 8.270 nan 0.000 0.455 104 S N -0.515 115.084 115.700 -0.168 0.000 2.460 104 S HA 0.009 4.480 4.470 0.001 0.000 0.226 104 S C 1.995 176.534 174.600 -0.102 0.000 1.057 104 S CA 0.267 58.396 58.200 -0.118 0.000 0.948 104 S CB 0.295 63.424 63.200 -0.119 0.000 0.822 104 S HN 0.057 nan 8.310 nan 0.000 0.512 105 V N 0.527 120.370 119.914 -0.118 0.000 2.346 105 V HA -0.076 4.044 4.120 0.001 0.000 0.244 105 V C 1.956 178.069 176.094 0.031 0.000 1.037 105 V CA 1.218 63.503 62.300 -0.026 0.000 1.029 105 V CB -0.705 31.105 31.823 -0.022 0.000 0.663 105 V HN 0.495 nan 8.190 nan 0.000 0.454 106 W N 1.387 122.359 121.300 -0.547 0.000 2.335 106 W HA -0.197 4.463 4.660 0.001 0.000 0.311 106 W C 3.090 179.541 176.519 -0.113 0.000 1.213 106 W CA 1.944 58.883 57.345 -0.677 0.000 1.274 106 W CB -1.530 27.413 29.460 -0.862 0.000 1.148 106 W HN 0.441 nan 8.180 nan 0.000 0.498 107 S N -0.890 114.830 115.700 0.034 0.000 2.356 107 S HA -0.176 4.294 4.470 0.001 0.000 0.223 107 S C 1.940 176.365 174.600 -0.292 0.000 1.032 107 S CA 1.631 59.663 58.200 -0.279 0.000 1.005 107 S CB -1.066 61.831 63.200 -0.504 0.000 0.867 107 S HN 0.102 nan 8.310 nan 0.000 0.449 108 S N 2.500 118.125 115.700 -0.124 0.000 2.370 108 S HA 0.032 4.502 4.470 0.001 0.000 0.226 108 S C 2.326 176.965 174.600 0.064 0.000 1.033 108 S CA 1.156 59.332 58.200 -0.041 0.000 1.011 108 S CB -0.874 62.333 63.200 0.011 0.000 0.852 108 S HN 0.786 nan 8.310 nan 0.000 0.457 109 A N 1.250 124.179 122.820 0.181 0.000 1.898 109 A HA 0.025 4.345 4.320 0.001 0.000 0.216 109 A C 2.060 179.766 177.584 0.205 0.000 1.181 109 A CA 1.048 53.229 52.037 0.241 0.000 0.620 109 A CB -0.615 18.661 19.000 0.460 0.000 0.819 109 A HN 0.489 nan 8.150 nan 0.000 0.442 110 I N -0.316 120.417 120.570 0.271 0.000 2.315 110 I HA -0.227 3.944 4.170 0.001 0.000 0.248 110 I C 2.912 179.182 176.117 0.254 0.000 1.117 110 I CA 0.856 62.324 61.300 0.279 0.000 1.404 110 I CB -0.298 37.953 38.000 0.419 0.000 1.071 110 I HN 0.359 nan 8.210 nan 0.000 0.419 111 A N 0.910 123.852 122.820 0.203 0.000 1.902 111 A HA -0.157 4.163 4.320 0.001 0.000 0.217 111 A C 2.561 180.220 177.584 0.125 0.000 1.181 111 A CA 1.823 53.976 52.037 0.194 0.000 0.623 111 A CB -0.733 18.313 19.000 0.076 0.000 0.818 111 A HN 0.418 nan 8.150 nan 0.000 0.443 112 A N -0.160 122.716 122.820 0.094 0.000 1.902 112 A HA -0.152 4.169 4.320 0.001 0.000 0.217 112 A C 2.073 179.690 177.584 0.056 0.000 1.181 112 A CA 2.339 54.415 52.037 0.066 0.000 0.623 112 A CB -0.423 18.612 19.000 0.058 0.000 0.818 112 A HN 0.437 nan 8.150 nan 0.000 0.443 113 K N 0.116 120.554 120.400 0.064 0.000 2.063 113 K HA -0.033 4.287 4.320 0.001 0.000 0.208 113 K C 1.720 178.347 176.600 0.044 0.000 1.048 113 K CA 1.459 57.767 56.287 0.036 0.000 0.928 113 K CB -0.620 31.901 32.500 0.034 0.000 0.713 113 K HN 0.472 nan 8.250 nan 0.000 0.442 114 L N -0.224 121.060 121.223 0.102 0.000 2.083 114 L HA -0.152 4.188 4.340 0.001 0.000 0.209 114 L C 2.426 179.364 176.870 0.113 0.000 1.083 114 L CA 1.309 56.243 54.840 0.157 0.000 0.752 114 L CB -0.598 41.572 42.059 0.186 0.000 0.899 114 L HN 0.280 nan 8.230 nan 0.000 0.433 115 A N 0.142 123.005 122.820 0.071 0.000 1.902 115 A HA -0.218 4.102 4.320 0.001 0.000 0.217 115 A C 2.428 180.015 177.584 0.005 0.000 1.181 115 A CA 2.189 54.251 52.037 0.042 0.000 0.623 115 A CB -1.030 17.991 19.000 0.035 0.000 0.818 115 A HN 0.520 nan 8.150 nan 0.000 0.443 116 T N -3.414 111.133 114.554 -0.012 0.000 2.929 116 T HA -0.096 4.254 4.350 0.001 0.000 0.271 116 T C 1.630 176.278 174.700 -0.087 0.000 1.085 116 T CA 2.067 64.144 62.100 -0.038 0.000 1.125 116 T CB -0.621 68.226 68.868 -0.036 0.000 0.874 116 T HN 0.341 nan 8.240 nan 0.000 0.494 117 T N 0.590 115.053 114.554 -0.151 0.000 2.953 117 T HA 0.077 4.428 4.350 0.001 0.000 0.247 117 T C 1.495 175.918 174.700 -0.461 0.000 1.029 117 T CA 0.710 62.596 62.100 -0.356 0.000 1.144 117 T CB -0.092 68.434 68.868 -0.570 0.000 0.870 117 T HN 0.544 nan 8.240 nan 0.000 0.446 118 H N -0.607 118.460 119.070 -0.005 0.000 2.827 118 H HA 0.366 4.922 4.556 0.001 0.000 0.269 118 H C 0.155 175.477 175.328 -0.009 0.000 1.031 118 H CA -0.463 55.581 56.048 -0.008 0.000 1.202 118 H CB 0.274 30.028 29.762 -0.013 0.000 1.511 118 H HN 0.181 nan 8.280 nan 0.000 0.517 119 L N 2.810 124.078 121.223 0.075 0.000 2.367 119 L HA 0.133 4.474 4.340 0.001 0.000 0.275 119 L C 0.334 177.227 176.870 0.039 0.000 1.129 119 L CA -0.153 54.715 54.840 0.047 0.000 0.839 119 L CB 0.519 42.594 42.059 0.028 0.000 1.133 119 L HN -0.110 nan 8.230 nan 0.000 0.453 120 K N 5.605 126.032 120.400 0.045 0.000 2.319 120 K HA 0.205 4.526 4.320 0.001 0.000 0.265 120 K C -2.247 174.376 176.600 0.038 0.000 1.000 120 K CA -1.391 54.922 56.287 0.043 0.000 0.943 120 K CB -0.050 32.482 32.500 0.053 0.000 0.950 120 K HN 0.466 nan 8.250 nan 0.000 0.485 121 P HA -0.045 nan 4.420 nan 0.000 0.268 121 P C 0.412 177.734 177.300 0.037 0.000 1.204 121 P CA 0.815 63.931 63.100 0.027 0.000 0.768 121 P CB 0.605 32.318 31.700 0.021 0.000 0.842 122 G N 1.756 110.578 108.800 0.036 0.000 2.179 122 G HA2 -0.177 3.784 3.960 0.001 0.000 0.260 122 G HA3 -0.177 3.784 3.960 0.001 0.000 0.260 122 G C 0.674 175.614 174.900 0.066 0.000 0.977 122 G CA -0.110 45.018 45.100 0.047 0.000 0.641 122 G HN 0.871 nan 8.290 nan 0.000 0.533 123 G N -0.892 107.946 108.800 0.065 0.000 2.588 123 G HA2 0.631 4.591 3.960 0.001 0.000 0.278 123 G HA3 0.631 4.591 3.960 0.001 0.000 0.278 123 G C -0.334 174.621 174.900 0.092 0.000 1.307 123 G CA 0.073 45.223 45.100 0.084 0.000 1.016 123 G HN 1.165 nan 8.290 nan 0.000 0.503 124 L N -0.615 120.681 121.223 0.122 0.000 2.362 124 L HA 0.726 5.067 4.340 0.001 0.000 0.275 124 L C -1.081 175.872 176.870 0.140 0.000 0.998 124 L CA -0.946 53.989 54.840 0.158 0.000 0.820 124 L CB 1.923 44.156 42.059 0.290 0.000 1.270 124 L HN 0.421 nan 8.230 nan 0.000 0.415 125 L N 4.793 126.087 121.223 0.118 0.000 2.325 125 L HA 0.597 4.937 4.340 0.001 0.000 0.281 125 L C -1.024 175.941 176.870 0.157 0.000 1.004 125 L CA 0.078 54.983 54.840 0.109 0.000 0.823 125 L CB 1.301 43.396 42.059 0.061 0.000 1.236 125 L HN 0.776 nan 8.230 nan 0.000 0.415 126 Q N 5.657 125.606 119.800 0.247 0.000 2.333 126 Q HA 0.558 4.898 4.340 0.001 0.000 0.267 126 Q C -1.986 174.113 176.000 0.166 0.000 1.012 126 Q CA -0.551 55.387 55.803 0.226 0.000 0.824 126 Q CB 1.854 30.786 28.738 0.324 0.000 1.290 126 Q HN 0.861 nan 8.270 nan 0.000 0.449 127 L N 1.411 122.696 121.223 0.104 0.000 2.279 127 L HA 0.629 4.969 4.340 0.001 0.000 0.262 127 L C -0.219 176.695 176.870 0.073 0.000 1.019 127 L CA -0.976 53.910 54.840 0.075 0.000 0.823 127 L CB 2.426 44.519 42.059 0.055 0.000 1.358 127 L HN 0.553 nan 8.230 nan 0.000 0.432 128 T N 0.441 115.033 114.554 0.062 0.000 2.791 128 T HA 0.501 4.852 4.350 0.001 0.000 0.288 128 T C 0.286 175.037 174.700 0.085 0.000 0.999 128 T CA -0.436 61.706 62.100 0.070 0.000 0.952 128 T CB 1.639 70.546 68.868 0.064 0.000 0.938 128 T HN 0.787 nan 8.240 nan 0.000 0.444 129 G N 1.697 110.572 108.800 0.126 0.000 2.882 129 G HA2 0.777 4.737 3.960 0.001 0.000 0.164 129 G HA3 0.777 4.737 3.960 0.001 0.000 0.164 129 G C -0.833 174.193 174.900 0.209 0.000 1.429 129 G CA -0.595 44.659 45.100 0.258 0.000 1.059 129 G HN 0.983 nan 8.290 nan 0.000 0.581 130 A N -2.368 120.663 122.820 0.352 0.000 2.500 130 A HA 0.668 4.988 4.320 0.001 0.000 0.288 130 A C 0.617 178.331 177.584 0.217 0.000 1.045 130 A CA 0.623 52.768 52.037 0.180 0.000 0.830 130 A CB 1.033 20.030 19.000 -0.004 0.000 1.337 130 A HN 1.695 nan 8.150 nan 0.000 0.400 131 A N 1.881 124.793 122.820 0.154 0.000 1.948 131 A HA 0.139 4.459 4.320 0.001 0.000 0.220 131 A C 2.275 179.934 177.584 0.125 0.000 1.177 131 A CA 2.710 54.818 52.037 0.119 0.000 0.636 131 A CB -0.632 18.409 19.000 0.068 0.000 0.815 131 A HN 2.118 nan 8.150 nan 0.000 0.449 132 A N -0.415 122.488 122.820 0.138 0.000 2.019 132 A HA 0.218 4.538 4.320 0.001 0.000 0.219 132 A C 2.270 179.922 177.584 0.113 0.000 1.164 132 A CA 1.689 53.806 52.037 0.134 0.000 0.644 132 A CB -0.739 18.378 19.000 0.195 0.000 0.805 132 A HN 1.120 nan 8.150 nan 0.000 0.449 133 A N -1.152 121.718 122.820 0.084 0.000 2.239 133 A HA 0.130 4.450 4.320 0.001 0.000 0.209 133 A C 1.705 179.332 177.584 0.072 0.000 1.171 133 A CA 0.921 52.957 52.037 -0.001 0.000 0.768 133 A CB -0.404 18.447 19.000 -0.249 0.000 0.790 133 A HN 0.398 nan 8.150 nan 0.000 0.478 134 M N -0.463 119.217 119.600 0.134 0.000 2.659 134 M HA 0.113 4.593 4.480 0.001 0.000 0.243 134 M C 0.973 177.319 176.300 0.076 0.000 1.111 134 M CA 0.632 56.007 55.300 0.124 0.000 1.070 134 M CB -1.115 31.545 32.600 0.101 0.000 1.525 134 M HN 0.387 nan 8.290 nan 0.000 0.517 135 G N -0.208 108.630 108.800 0.065 0.000 2.788 135 G HA2 0.611 4.572 3.960 0.001 0.000 0.293 135 G HA3 0.611 4.572 3.960 0.001 0.000 0.293 135 G C -3.017 171.910 174.900 0.045 0.000 1.392 135 G CA -0.880 44.250 45.100 0.049 0.000 0.810 135 G HN -0.035 nan 8.290 nan 0.000 0.508 136 P HA 0.249 nan 4.420 nan 0.000 0.269 136 P C 0.026 177.355 177.300 0.049 0.000 1.209 136 P CA 0.167 63.288 63.100 0.035 0.000 0.776 136 P CB 0.809 32.524 31.700 0.025 0.000 0.876 137 T N -1.389 113.198 114.554 0.056 0.000 3.585 137 T HA 0.262 4.612 4.350 0.001 0.000 0.252 137 T C -1.758 172.983 174.700 0.069 0.000 1.382 137 T CA -1.575 60.574 62.100 0.083 0.000 1.584 137 T CB 0.376 69.322 68.868 0.131 0.000 0.892 137 T HN 0.188 nan 8.240 nan 0.000 0.671 138 P HA -0.163 nan 4.420 nan 0.000 0.218 138 P C 1.564 178.872 177.300 0.013 0.000 1.146 138 P CA 1.156 64.261 63.100 0.009 0.000 0.813 138 P CB 0.096 31.793 31.700 -0.004 0.000 0.778 139 S N -0.812 114.918 115.700 0.049 0.000 2.558 139 S HA 0.087 4.557 4.470 0.001 0.000 0.217 139 S C 1.278 175.937 174.600 0.098 0.000 0.975 139 S CA -0.135 58.103 58.200 0.063 0.000 0.912 139 S CB -0.834 62.412 63.200 0.078 0.000 0.776 139 S HN 0.285 nan 8.310 nan 0.000 0.526 140 M N -0.554 119.118 119.600 0.119 0.000 4.012 140 M HA 0.489 4.969 4.480 0.001 0.000 0.458 140 M C -0.208 176.174 176.300 0.137 0.000 2.038 140 M CA -0.315 55.058 55.300 0.122 0.000 0.479 140 M CB -0.164 32.595 32.600 0.264 0.000 1.517 140 M HN -0.087 nan 8.290 nan 0.000 0.525 141 I N 0.869 121.514 120.570 0.125 0.000 2.208 141 I HA -0.157 4.013 4.170 0.001 0.000 0.245 141 I C 2.407 178.615 176.117 0.152 0.000 1.097 141 I CA 2.236 63.631 61.300 0.158 0.000 1.363 141 I CB -0.341 37.784 38.000 0.208 0.000 1.051 141 I HN 0.817 nan 8.210 nan 0.000 0.413 142 G N -0.122 108.752 108.800 0.125 0.000 2.421 142 G HA2 -0.327 3.633 3.960 0.001 0.000 0.216 142 G HA3 -0.327 3.633 3.960 0.001 0.000 0.216 142 G C 1.631 176.518 174.900 -0.020 0.000 1.171 142 G CA 0.696 45.788 45.100 -0.013 0.000 0.775 142 G HN 0.346 nan 8.290 nan 0.000 0.543 143 Y N 2.062 122.278 120.300 -0.139 0.000 2.128 143 Y HA -0.071 4.479 4.550 0.001 0.000 0.284 143 Y C 2.772 178.645 175.900 -0.045 0.000 1.154 143 Y CA 1.637 59.670 58.100 -0.112 0.000 1.149 143 Y CB -0.629 37.777 38.460 -0.091 0.000 0.976 143 Y HN 0.123 nan 8.280 nan 0.000 0.505 144 G N 0.117 108.936 108.800 0.032 0.000 2.446 144 G HA2 -0.293 3.667 3.960 0.001 0.000 0.217 144 G HA3 -0.293 3.667 3.960 0.001 0.000 0.217 144 G C 1.676 176.498 174.900 -0.131 0.000 1.168 144 G CA 1.317 46.383 45.100 -0.058 0.000 0.771 144 G HN 0.433 nan 8.290 nan 0.000 0.551 145 M N 0.721 120.276 119.600 -0.074 0.000 2.065 145 M HA -0.059 4.422 4.480 0.001 0.000 0.259 145 M C 3.124 179.350 176.300 -0.125 0.000 1.069 145 M CA 1.543 56.798 55.300 -0.075 0.000 1.110 145 M CB -0.426 32.151 32.600 -0.038 0.000 1.328 145 M HN 0.333 nan 8.290 nan 0.000 0.405 146 A N 0.438 123.162 122.820 -0.159 0.000 1.883 146 A HA -0.174 4.147 4.320 0.001 0.000 0.217 146 A C 2.172 179.619 177.584 -0.228 0.000 1.186 146 A CA 1.608 53.538 52.037 -0.178 0.000 0.624 146 A CB -0.501 18.380 19.000 -0.198 0.000 0.822 146 A HN 0.304 nan 8.150 nan 0.000 0.444 147 K N -0.230 119.948 120.400 -0.370 0.000 2.148 147 K HA 0.026 4.346 4.320 0.001 0.000 0.204 147 K C 2.195 178.475 176.600 -0.533 0.000 1.050 147 K CA 1.169 57.181 56.287 -0.458 0.000 0.942 147 K CB -0.686 31.435 32.500 -0.631 0.000 0.724 147 K HN 0.467 nan 8.250 nan 0.000 0.446 148 A N 1.430 124.015 122.820 -0.392 0.000 1.933 148 A HA -0.060 4.260 4.320 0.001 0.000 0.218 148 A C 2.385 179.915 177.584 -0.089 0.000 1.175 148 A CA 1.828 53.700 52.037 -0.274 0.000 0.628 148 A CB -0.444 18.479 19.000 -0.127 0.000 0.814 148 A HN 0.279 nan 8.150 nan 0.000 0.444 149 A N -0.540 122.239 122.820 -0.068 0.000 1.930 149 A HA 0.019 4.339 4.320 0.001 0.000 0.217 149 A C 2.190 179.821 177.584 0.077 0.000 1.175 149 A CA 1.696 53.750 52.037 0.029 0.000 0.627 149 A CB -0.830 18.183 19.000 0.021 0.000 0.815 149 A HN 0.371 nan 8.150 nan 0.000 0.443 150 V N -0.248 119.675 119.914 0.015 0.000 2.407 150 V HA -0.287 3.833 4.120 0.001 0.000 0.248 150 V C 2.251 178.447 176.094 0.171 0.000 1.055 150 V CA 2.172 64.516 62.300 0.073 0.000 1.049 150 V CB -1.194 30.650 31.823 0.034 0.000 0.662 150 V HN 0.725 nan 8.190 nan 0.000 0.455 151 H N -1.502 117.580 119.070 0.020 0.000 2.353 151 H HA -0.181 4.376 4.556 0.001 0.000 0.300 151 H C 2.408 177.749 175.328 0.021 0.000 1.090 151 H CA 1.486 57.542 56.048 0.014 0.000 1.327 151 H CB 0.003 29.773 29.762 0.013 0.000 1.383 151 H HN 0.469 nan 8.280 nan 0.000 0.508 152 H N 0.958 120.102 119.070 0.124 0.000 2.357 152 H HA -0.109 4.447 4.556 0.001 0.000 0.301 152 H C 2.328 177.688 175.328 0.053 0.000 1.082 152 H CA 1.084 57.173 56.048 0.069 0.000 1.342 152 H CB -0.014 29.776 29.762 0.048 0.000 1.389 152 H HN 0.264 nan 8.280 nan 0.000 0.511 153 L N 1.012 122.310 121.223 0.125 0.000 2.042 153 L HA -0.149 4.191 4.340 0.001 0.000 0.210 153 L C 2.289 179.159 176.870 0.000 0.000 1.076 153 L CA 2.117 57.006 54.840 0.080 0.000 0.749 153 L CB -1.082 41.041 42.059 0.108 0.000 0.893 153 L HN 0.157 nan 8.230 nan 0.000 0.432 154 T N -0.623 113.933 114.554 0.003 0.000 2.684 154 T HA -0.193 4.157 4.350 0.001 0.000 0.267 154 T C 2.048 176.702 174.700 -0.076 0.000 1.036 154 T CA 1.833 63.918 62.100 -0.026 0.000 1.148 154 T CB -0.532 68.323 68.868 -0.021 0.000 0.863 154 T HN 0.731 nan 8.240 nan 0.000 0.436 155 S N 1.198 116.816 115.700 -0.136 0.000 2.383 155 S HA -0.072 4.398 4.470 0.001 0.000 0.227 155 S C 2.306 176.806 174.600 -0.167 0.000 1.026 155 S CA 1.337 59.434 58.200 -0.171 0.000 0.981 155 S CB -0.550 62.506 63.200 -0.241 0.000 0.818 155 S HN 0.353 nan 8.310 nan 0.000 0.472 156 S N 2.111 117.693 115.700 -0.197 0.000 2.368 156 S HA 0.170 4.640 4.470 0.001 0.000 0.224 156 S C 1.801 176.369 174.600 -0.053 0.000 1.029 156 S CA 1.234 59.369 58.200 -0.108 0.000 0.988 156 S CB -0.553 62.614 63.200 -0.054 0.000 0.838 156 S HN 0.467 nan 8.310 nan 0.000 0.462 157 L N 1.033 122.231 121.223 -0.042 0.000 2.141 157 L HA -0.057 4.283 4.340 0.001 0.000 0.209 157 L C 2.636 179.488 176.870 -0.029 0.000 1.094 157 L CA 1.064 55.891 54.840 -0.023 0.000 0.763 157 L CB -0.572 41.482 42.059 -0.009 0.000 0.908 157 L HN 0.311 nan 8.230 nan 0.000 0.437 158 A N 0.082 122.877 122.820 -0.042 0.000 2.066 158 A HA 0.207 4.527 4.320 0.001 0.000 0.218 158 A C 1.453 179.014 177.584 -0.038 0.000 1.157 158 A CA 0.754 52.766 52.037 -0.042 0.000 0.670 158 A CB -0.432 18.535 19.000 -0.055 0.000 0.804 158 A HN 0.314 nan 8.150 nan 0.000 0.453 159 A N -0.032 122.764 122.820 -0.040 0.000 2.346 159 A HA 0.425 4.745 4.320 0.001 0.000 0.252 159 A C 0.523 178.093 177.584 -0.022 0.000 1.089 159 A CA -0.308 51.710 52.037 -0.032 0.000 0.797 159 A CB 0.047 19.026 19.000 -0.034 0.000 1.047 159 A HN 0.429 nan 8.150 nan 0.000 0.494 160 K N 0.387 120.776 120.400 -0.018 0.000 2.448 160 K HA 0.083 4.404 4.320 0.001 0.000 0.278 160 K C -0.702 175.890 176.600 -0.013 0.000 1.009 160 K CA 0.442 56.721 56.287 -0.014 0.000 0.995 160 K CB 0.058 32.551 32.500 -0.012 0.000 0.917 160 K HN 0.688 nan 8.250 nan 0.000 0.481 161 D N 1.946 122.338 120.400 -0.012 0.000 2.800 161 D HA -0.152 4.489 4.640 0.001 0.000 0.232 161 D C 0.591 176.884 176.300 -0.013 0.000 1.137 161 D CA 1.386 55.379 54.000 -0.012 0.000 0.718 161 D CB -1.336 39.457 40.800 -0.011 0.000 1.084 161 D HN 0.650 nan 8.370 nan 0.000 0.432 162 S N -1.426 114.266 115.700 -0.013 0.000 2.478 162 S HA 0.296 4.767 4.470 0.001 0.000 0.222 162 S C 1.786 176.378 174.600 -0.014 0.000 1.008 162 S CA 1.370 59.562 58.200 -0.013 0.000 0.928 162 S CB 1.131 64.323 63.200 -0.014 0.000 0.781 162 S HN 0.898 nan 8.310 nan 0.000 0.518 163 G N 0.552 109.343 108.800 -0.016 0.000 2.284 163 G HA2 -0.131 3.830 3.960 0.001 0.000 0.201 163 G HA3 -0.131 3.830 3.960 0.001 0.000 0.201 163 G C -0.050 174.839 174.900 -0.017 0.000 0.998 163 G CA -0.149 44.940 45.100 -0.019 0.000 0.651 163 G HN 0.447 nan 8.290 nan 0.000 0.489 164 L N 3.093 124.309 121.223 -0.012 0.000 2.452 164 L HA 0.360 4.700 4.340 0.001 0.000 0.267 164 L C -0.926 175.939 176.870 -0.007 0.000 1.188 164 L CA -1.565 53.271 54.840 -0.007 0.000 0.821 164 L CB 0.301 42.359 42.059 -0.002 0.000 1.102 164 L HN 0.096 nan 8.230 nan 0.000 0.470 165 P HA 0.027 nan 4.420 nan 0.000 0.272 165 P C -1.039 176.262 177.300 0.002 0.000 1.230 165 P CA -0.499 62.600 63.100 -0.001 0.000 0.788 165 P CB 0.495 32.197 31.700 0.004 0.000 0.949 166 D N 1.088 121.490 120.400 0.002 0.000 2.472 166 D HA -0.049 4.591 4.640 0.001 0.000 0.237 166 D C 0.871 177.177 176.300 0.009 0.000 1.141 166 D CA 0.679 54.681 54.000 0.004 0.000 0.875 166 D CB -0.308 40.494 40.800 0.003 0.000 1.192 166 D HN 0.466 nan 8.370 nan 0.000 0.450 167 N N -0.913 117.792 118.700 0.007 0.000 2.863 167 N HA -0.214 4.526 4.740 0.001 0.000 0.245 167 N C -0.130 175.390 175.510 0.016 0.000 1.001 167 N CA 0.779 53.835 53.050 0.011 0.000 0.901 167 N CB -0.721 37.776 38.487 0.017 0.000 1.124 167 N HN 0.503 nan 8.380 nan 0.000 0.582 168 S N -0.235 115.473 115.700 0.014 0.000 2.645 168 S HA 0.795 5.265 4.470 0.001 0.000 0.266 168 S C 0.128 174.732 174.600 0.007 0.000 1.258 168 S CA -0.150 58.062 58.200 0.020 0.000 0.990 168 S CB 2.341 65.553 63.200 0.021 0.000 0.967 168 S HN 0.415 nan 8.310 nan 0.000 0.556 169 A N 0.182 123.008 122.820 0.010 0.000 2.498 169 A HA 0.771 5.091 4.320 0.001 0.000 0.298 169 A C -0.952 176.626 177.584 -0.010 0.000 1.075 169 A CA -0.814 51.214 52.037 -0.016 0.000 0.714 169 A CB 1.755 20.730 19.000 -0.042 0.000 1.299 169 A HN 1.425 nan 8.150 nan 0.000 0.407 170 V N 2.956 122.851 119.914 -0.032 0.000 2.495 170 V HA 0.750 4.871 4.120 0.001 0.000 0.298 170 V C -1.251 174.803 176.094 -0.067 0.000 1.031 170 V CA -0.555 61.733 62.300 -0.021 0.000 0.871 170 V CB 1.113 32.927 31.823 -0.014 0.000 0.988 170 V HN 0.758 nan 8.190 nan 0.000 0.432 171 L N 5.518 126.704 121.223 -0.061 0.000 2.386 171 L HA 0.636 4.976 4.340 0.001 0.000 0.271 171 L C -0.421 176.420 176.870 -0.048 0.000 0.993 171 L CA -0.443 54.319 54.840 -0.130 0.000 0.819 171 L CB 2.623 44.508 42.059 -0.291 0.000 1.294 171 L HN 0.522 nan 8.230 nan 0.000 0.414 172 T N 3.914 118.430 114.554 -0.064 0.000 2.815 172 T HA 0.511 4.862 4.350 0.001 0.000 0.289 172 T C -0.146 174.543 174.700 -0.018 0.000 1.000 172 T CA -0.373 61.714 62.100 -0.022 0.000 0.958 172 T CB 1.000 69.843 68.868 -0.043 0.000 0.944 172 T HN 0.451 nan 8.240 nan 0.000 0.442 173 I N 0.823 121.417 120.570 0.040 0.000 2.532 173 I HA 0.630 4.801 4.170 0.001 0.000 0.292 173 I C -0.230 175.916 176.117 0.049 0.000 1.014 173 I CA -0.726 60.609 61.300 0.059 0.000 1.340 173 I CB 0.888 38.950 38.000 0.103 0.000 1.422 173 I HN 0.538 nan 8.210 nan 0.000 0.528 174 M N 6.565 126.190 119.600 0.043 0.000 2.353 174 M HA 0.364 4.845 4.480 0.001 0.000 0.218 174 M C -2.702 173.622 176.300 0.040 0.000 1.044 174 M CA -1.398 53.932 55.300 0.050 0.000 0.615 174 M CB 1.230 33.851 32.600 0.035 0.000 1.531 174 M HN 0.393 nan 8.290 nan 0.000 0.378 175 P HA 0.149 nan 4.420 nan 0.000 0.280 175 P C 0.619 177.907 177.300 -0.020 0.000 1.244 175 P CA -0.217 62.886 63.100 0.005 0.000 0.784 175 P CB 2.091 33.790 31.700 -0.002 0.000 0.913 176 V N 2.590 122.481 119.914 -0.039 0.000 2.323 176 V HA -0.034 4.087 4.120 0.001 0.000 0.244 176 V C 1.058 177.079 176.094 -0.123 0.000 1.041 176 V CA 1.892 64.159 62.300 -0.056 0.000 1.025 176 V CB -0.580 31.218 31.823 -0.041 0.000 0.656 176 V HN 0.645 nan 8.190 nan 0.000 0.451 177 T N 1.044 115.496 114.554 -0.168 0.000 3.109 177 T HA 0.551 4.902 4.350 0.001 0.000 0.311 177 T C -0.842 173.654 174.700 -0.340 0.000 1.011 177 T CA -0.271 61.632 62.100 -0.329 0.000 1.026 177 T CB 1.773 70.374 68.868 -0.446 0.000 1.047 177 T HN -0.021 nan 8.240 nan 0.000 0.448 178 L N 2.217 123.219 121.223 -0.368 0.000 2.331 178 L HA 0.542 4.882 4.340 0.001 0.000 0.275 178 L C 0.030 176.677 176.870 -0.372 0.000 1.022 178 L CA -1.051 53.632 54.840 -0.261 0.000 0.812 178 L CB 1.342 43.307 42.059 -0.156 0.000 1.257 178 L HN 0.539 nan 8.230 nan 0.000 0.435 179 D N 2.038 122.345 120.400 -0.154 0.000 2.352 179 D HA 0.228 4.868 4.640 0.001 0.000 0.245 179 D C -0.434 175.853 176.300 -0.022 0.000 1.224 179 D CA 0.016 54.010 54.000 -0.009 0.000 0.879 179 D CB 0.679 41.578 40.800 0.166 0.000 1.057 179 D HN 0.594 nan 8.370 nan 0.000 0.491 180 T N 0.890 115.410 114.554 -0.058 0.000 2.901 180 T HA 0.504 4.855 4.350 0.001 0.000 0.293 180 T C -2.058 172.671 174.700 0.050 0.000 1.084 180 T CA -1.781 60.313 62.100 -0.010 0.000 1.008 180 T CB 1.873 70.712 68.868 -0.048 0.000 1.170 180 T HN -0.097 nan 8.240 nan 0.000 0.509 181 P HA -0.053 nan 4.420 nan 0.000 0.216 181 P C 1.788 179.130 177.300 0.070 0.000 1.150 181 P CA 1.022 64.161 63.100 0.063 0.000 0.837 181 P CB -0.006 31.724 31.700 0.049 0.000 0.786 182 M N -1.211 118.440 119.600 0.085 0.000 2.175 182 M HA -0.094 4.386 4.480 0.001 0.000 0.264 182 M C 1.565 177.985 176.300 0.200 0.000 1.063 182 M CA 1.524 56.923 55.300 0.165 0.000 1.119 182 M CB -1.641 31.067 32.600 0.181 0.000 1.377 182 M HN -0.018 nan 8.290 nan 0.000 0.415 183 N N 0.204 118.957 118.700 0.089 0.000 2.244 183 N HA -0.076 4.665 4.740 0.001 0.000 0.183 183 N C 1.714 177.419 175.510 0.326 0.000 1.016 183 N CA 0.885 53.975 53.050 0.066 0.000 0.866 183 N CB -0.212 38.044 38.487 -0.384 0.000 0.980 183 N HN 0.405 nan 8.380 nan 0.000 0.430 184 R N 0.811 121.502 120.500 0.317 0.000 2.148 184 R HA -0.014 4.327 4.340 0.001 0.000 0.223 184 R C 2.042 178.413 176.300 0.117 0.000 1.088 184 R CA 0.733 57.021 56.100 0.312 0.000 0.985 184 R CB 0.028 30.466 30.300 0.230 0.000 0.880 184 R HN 0.249 nan 8.270 nan 0.000 0.451 185 K N 0.093 120.485 120.400 -0.013 0.000 2.076 185 K HA -0.116 4.204 4.320 0.001 0.000 0.204 185 K C 1.285 177.643 176.600 -0.404 0.000 1.051 185 K CA 1.039 57.152 56.287 -0.290 0.000 0.949 185 K CB 0.050 32.248 32.500 -0.503 0.000 0.726 185 K HN 0.138 nan 8.250 nan 0.000 0.443 186 W N 0.132 121.470 121.300 0.063 0.000 2.863 186 W HA 0.209 4.869 4.660 0.001 0.000 0.258 186 W C 1.115 177.673 176.519 0.065 0.000 1.298 186 W CA -0.286 57.085 57.345 0.043 0.000 1.451 186 W CB 0.425 29.889 29.460 0.007 0.000 1.107 186 W HN -0.013 nan 8.180 nan 0.000 0.641 187 M N 2.287 122.052 119.600 0.276 0.000 3.124 187 M HA 0.166 4.646 4.480 0.001 0.000 0.298 187 M C -1.777 174.656 176.300 0.221 0.000 1.403 187 M CA -1.333 54.121 55.300 0.258 0.000 0.651 187 M CB 0.703 33.508 32.600 0.341 0.000 1.412 187 M HN -0.302 nan 8.290 nan 0.000 0.477 188 P HA -0.126 nan 4.420 nan 0.000 0.221 188 P C 0.049 177.344 177.300 -0.009 0.000 1.145 188 P CA 1.384 64.511 63.100 0.044 0.000 0.795 188 P CB 0.056 31.749 31.700 -0.011 0.000 0.775 189 N N -0.559 118.143 118.700 0.003 0.000 2.238 189 N HA 0.206 4.947 4.740 0.001 0.000 0.222 189 N C 0.520 175.997 175.510 -0.054 0.000 1.133 189 N CA -0.111 52.911 53.050 -0.047 0.000 0.854 189 N CB 0.665 39.135 38.487 -0.027 0.000 1.041 189 N HN 0.121 nan 8.380 nan 0.000 0.510 190 A N 0.567 123.376 122.820 -0.018 0.000 2.366 190 A HA 0.098 4.419 4.320 0.001 0.000 0.249 190 A C 0.216 177.698 177.584 -0.171 0.000 1.084 190 A CA -0.151 51.885 52.037 -0.002 0.000 0.794 190 A CB 0.432 19.557 19.000 0.208 0.000 1.034 190 A HN 0.059 nan 8.150 nan 0.000 0.491 191 D N -0.168 120.157 120.400 -0.125 0.000 2.365 191 D HA 0.132 4.772 4.640 0.001 0.000 0.237 191 D C 0.763 176.902 176.300 -0.268 0.000 1.190 191 D CA 0.150 54.044 54.000 -0.177 0.000 0.867 191 D CB -0.078 40.677 40.800 -0.075 0.000 1.050 191 D HN 0.612 nan 8.370 nan 0.000 0.491 192 H N 1.333 120.039 119.070 -0.608 0.000 2.567 192 H HA -0.065 4.491 4.556 0.000 0.000 0.276 192 H C 1.789 176.972 175.328 -0.242 0.000 1.016 192 H CA 0.441 56.064 56.048 -0.708 0.000 1.186 192 H CB 0.512 29.926 29.762 -0.580 0.000 1.351 192 H HN 0.341 nan 8.280 nan 0.000 0.605 193 S N 0.438 116.110 115.700 -0.045 0.000 2.555 193 S HA -0.094 4.377 4.470 0.001 0.000 0.230 193 S C 1.754 176.377 174.600 0.038 0.000 0.978 193 S CA 0.762 58.959 58.200 -0.005 0.000 0.934 193 S CB -0.028 63.157 63.200 -0.024 0.000 0.766 193 S HN 0.371 nan 8.310 nan 0.000 0.533 194 S N -1.643 114.122 115.700 0.109 0.000 2.730 194 S HA 0.375 4.845 4.470 0.001 0.000 0.244 194 S C -0.639 174.151 174.600 0.316 0.000 1.022 194 S CA -0.885 57.416 58.200 0.168 0.000 1.014 194 S CB -0.345 62.954 63.200 0.166 0.000 0.963 194 S HN 0.477 nan 8.310 nan 0.000 0.540 195 W N 2.635 123.896 121.300 -0.065 0.000 2.390 195 W HA 0.552 5.213 4.660 0.001 0.000 0.312 195 W C -0.104 176.343 176.519 -0.119 0.000 1.123 195 W CA -1.168 56.113 57.345 -0.106 0.000 1.202 195 W CB 0.745 30.099 29.460 -0.176 0.000 1.251 195 W HN -0.096 nan 8.180 nan 0.000 0.511 196 T N 6.055 120.620 114.554 0.019 0.000 2.794 196 T HA 0.252 4.603 4.350 0.001 0.000 0.296 196 T C -2.252 172.445 174.700 -0.005 0.000 0.949 196 T CA -1.130 60.934 62.100 -0.060 0.000 1.101 196 T CB 0.683 69.491 68.868 -0.101 0.000 0.905 196 T HN -0.087 nan 8.240 nan 0.000 0.516 197 P HA 0.220 nan 4.420 nan 0.000 0.275 197 P C 0.883 178.212 177.300 0.049 0.000 1.227 197 P CA -0.405 62.721 63.100 0.043 0.000 0.781 197 P CB 0.589 32.319 31.700 0.049 0.000 0.906 198 L N 1.510 122.746 121.223 0.022 0.000 2.131 198 L HA -0.195 4.145 4.340 0.001 0.000 0.210 198 L C 2.247 179.089 176.870 -0.046 0.000 1.092 198 L CA 1.979 56.818 54.840 -0.002 0.000 0.759 198 L CB -0.998 41.059 42.059 -0.005 0.000 0.903 198 L HN 0.457 nan 8.230 nan 0.000 0.435 199 S N -0.145 115.518 115.700 -0.062 0.000 2.419 199 S HA -0.239 4.231 4.470 0.001 0.000 0.233 199 S C 1.907 176.407 174.600 -0.167 0.000 1.016 199 S CA 0.843 58.930 58.200 -0.189 0.000 0.974 199 S CB -0.817 62.304 63.200 -0.132 0.000 0.786 199 S HN 0.401 nan 8.310 nan 0.000 0.492 200 F N 2.388 122.246 119.950 -0.153 0.000 2.134 200 F HA 0.068 4.595 4.527 -0.000 0.000 0.299 200 F C 1.876 177.610 175.800 -0.109 0.000 1.097 200 F CA 1.053 58.998 58.000 -0.093 0.000 1.264 200 F CB -0.308 38.646 39.000 -0.076 0.000 1.001 200 F HN 0.171 nan 8.300 nan 0.000 0.479 201 I N -0.318 120.201 120.570 -0.085 0.000 2.233 201 I HA -0.277 3.894 4.170 0.001 0.000 0.243 201 I C 2.643 178.578 176.117 -0.304 0.000 1.093 201 I CA 1.338 62.520 61.300 -0.197 0.000 1.380 201 I CB -0.890 37.067 38.000 -0.072 0.000 1.067 201 I HN 0.215 nan 8.210 nan 0.000 0.413 202 S N 0.713 116.213 115.700 -0.332 0.000 2.370 202 S HA -0.238 4.233 4.470 0.001 0.000 0.226 202 S C 1.814 176.063 174.600 -0.585 0.000 1.033 202 S CA 1.383 59.329 58.200 -0.424 0.000 1.011 202 S CB -0.636 62.166 63.200 -0.663 0.000 0.852 202 S HN 0.472 nan 8.310 nan 0.000 0.457 203 E N 0.595 120.362 120.200 -0.721 0.000 2.077 203 E HA -0.157 4.193 4.350 0.001 0.000 0.193 203 E C 2.108 178.369 176.600 -0.564 0.000 0.989 203 E CA 1.501 57.570 56.400 -0.551 0.000 0.800 203 E CB -0.230 29.192 29.700 -0.464 0.000 0.746 203 E HN 0.696 nan 8.360 nan 0.000 0.452 204 H N 0.052 118.645 119.070 -0.794 0.000 2.389 204 H HA -0.012 4.544 4.556 0.001 0.000 0.299 204 H C 1.981 176.592 175.328 -1.193 0.000 1.081 204 H CA 0.954 56.276 56.048 -1.210 0.000 1.345 204 H CB 0.025 28.824 29.762 -1.604 0.000 1.393 204 H HN 0.067 nan 8.280 nan 0.000 0.520 205 L N -0.514 120.363 121.223 -0.576 0.000 2.046 205 L HA -0.162 4.178 4.340 0.001 0.000 0.208 205 L C 2.205 179.087 176.870 0.021 0.000 1.077 205 L CA 0.679 55.375 54.840 -0.240 0.000 0.747 205 L CB -0.313 41.524 42.059 -0.369 0.000 0.896 205 L HN 0.265 nan 8.230 nan 0.000 0.432 206 L N 0.260 121.426 121.223 -0.095 0.000 2.046 206 L HA -0.221 4.120 4.340 0.001 0.000 0.208 206 L C 2.539 179.363 176.870 -0.077 0.000 1.077 206 L CA 1.804 56.534 54.840 -0.184 0.000 0.747 206 L CB -0.601 41.254 42.059 -0.339 0.000 0.896 206 L HN 0.132 nan 8.230 nan 0.000 0.432 207 K N -1.338 118.938 120.400 -0.207 0.000 2.026 207 K HA -0.217 4.104 4.320 0.001 0.000 0.208 207 K C 2.004 178.633 176.600 0.050 0.000 1.048 207 K CA 1.852 58.039 56.287 -0.166 0.000 0.929 207 K CB -0.388 31.880 32.500 -0.388 0.000 0.713 207 K HN 0.392 nan 8.250 nan 0.000 0.439 208 W N 1.102 122.418 121.300 0.027 0.000 2.425 208 W HA -0.051 4.610 4.660 0.001 0.000 0.277 208 W C 2.065 178.653 176.519 0.116 0.000 1.231 208 W CA 0.902 58.286 57.345 0.065 0.000 1.248 208 W CB -1.154 28.347 29.460 0.069 0.000 1.117 208 W HN 0.168 nan 8.180 nan 0.000 0.568 209 T N -0.226 114.551 114.554 0.371 0.000 2.812 209 T HA -0.137 4.213 4.350 0.001 0.000 0.264 209 T C 1.884 176.748 174.700 0.273 0.000 1.042 209 T CA 2.412 64.725 62.100 0.355 0.000 1.140 209 T CB -0.327 68.815 68.868 0.457 0.000 0.870 209 T HN 0.203 nan 8.240 nan 0.000 0.445 210 T N -0.670 114.018 114.554 0.223 0.000 3.054 210 T HA 0.114 4.464 4.350 0.001 0.000 0.259 210 T C 0.532 175.312 174.700 0.134 0.000 1.092 210 T CA 0.331 62.538 62.100 0.178 0.000 1.121 210 T CB 0.230 69.186 68.868 0.146 0.000 0.912 210 T HN 0.089 nan 8.240 nan 0.000 0.489 211 E N 2.347 122.630 120.200 0.139 0.000 2.267 211 E HA 0.240 4.590 4.350 0.001 0.000 0.248 211 E C 0.797 177.481 176.600 0.141 0.000 0.899 211 E CA -0.102 56.368 56.400 0.117 0.000 0.764 211 E CB 1.505 31.259 29.700 0.091 0.000 1.227 211 E HN 0.488 nan 8.360 nan 0.000 0.421 212 T N -1.270 113.351 114.554 0.113 0.000 2.833 212 T HA -0.198 4.153 4.350 0.001 0.000 0.269 212 T C 1.705 176.452 174.700 0.078 0.000 1.054 212 T CA 1.624 63.782 62.100 0.096 0.000 1.135 212 T CB -0.060 68.850 68.868 0.070 0.000 0.869 212 T HN 0.266 nan 8.240 nan 0.000 0.466 213 S N 1.790 117.534 115.700 0.073 0.000 2.555 213 S HA -0.004 4.466 4.470 0.001 0.000 0.230 213 S C 2.024 176.672 174.600 0.079 0.000 0.978 213 S CA 0.640 58.876 58.200 0.060 0.000 0.934 213 S CB -0.683 62.546 63.200 0.049 0.000 0.766 213 S HN 0.754 nan 8.310 nan 0.000 0.533 214 S N 0.380 116.157 115.700 0.127 0.000 2.575 214 S HA 0.282 4.752 4.470 0.001 0.000 0.215 214 S C 0.566 175.311 174.600 0.242 0.000 0.966 214 S CA -0.811 57.504 58.200 0.190 0.000 0.911 214 S CB -0.162 63.173 63.200 0.224 0.000 0.780 214 S HN 0.443 nan 8.310 nan 0.000 0.514 215 R N 2.107 122.661 120.500 0.091 0.000 2.441 215 R HA 0.503 4.843 4.340 0.001 0.000 0.284 215 R C -2.521 173.668 176.300 -0.184 0.000 1.070 215 R CA -1.621 54.369 56.100 -0.182 0.000 1.047 215 R CB -0.045 30.144 30.300 -0.185 0.000 1.016 215 R HN 0.251 nan 8.270 nan 0.000 0.477 216 P HA 0.089 nan 4.420 nan 0.000 0.277 216 P C -0.643 176.551 177.300 -0.178 0.000 1.276 216 P CA -0.421 62.561 63.100 -0.197 0.000 0.788 216 P CB 0.583 32.132 31.700 -0.250 0.000 1.114 217 S N -0.246 115.382 115.700 -0.119 0.000 2.560 217 S HA 0.065 4.536 4.470 0.001 0.000 0.284 217 S C 0.499 175.029 174.600 -0.118 0.000 1.327 217 S CA -0.189 57.953 58.200 -0.096 0.000 1.055 217 S CB -0.135 63.023 63.200 -0.069 0.000 0.868 217 S HN 0.473 nan 8.310 nan 0.000 0.506 218 S N 1.822 117.464 115.700 -0.096 0.000 2.537 218 S HA 0.402 4.873 4.470 0.001 0.000 0.286 218 S C 1.393 175.941 174.600 -0.086 0.000 1.299 218 S CA 0.646 58.790 58.200 -0.093 0.000 1.067 218 S CB -0.323 62.839 63.200 -0.063 0.000 0.864 218 S HN 1.346 nan 8.310 nan 0.000 0.494 219 G N 2.613 111.358 108.800 -0.092 0.000 2.176 219 G HA2 -0.107 3.854 3.960 0.001 0.000 0.232 219 G HA3 -0.107 3.854 3.960 0.001 0.000 0.232 219 G C 0.261 175.100 174.900 -0.102 0.000 0.986 219 G CA 0.021 45.069 45.100 -0.087 0.000 0.643 219 G HN 1.438 nan 8.290 nan 0.000 0.522 220 A N 0.379 123.127 122.820 -0.120 0.000 2.498 220 A HA 0.612 4.932 4.320 0.001 0.000 0.239 220 A C 0.531 178.034 177.584 -0.135 0.000 1.068 220 A CA 0.364 52.326 52.037 -0.125 0.000 0.766 220 A CB 0.210 19.124 19.000 -0.143 0.000 1.003 220 A HN 0.926 nan 8.150 nan 0.000 0.497 221 L N 3.372 124.512 121.223 -0.138 0.000 2.277 221 L HA 0.314 4.654 4.340 0.001 0.000 0.284 221 L C -0.788 176.014 176.870 -0.114 0.000 1.028 221 L CA -0.111 54.623 54.840 -0.177 0.000 0.835 221 L CB 0.671 42.573 42.059 -0.261 0.000 1.215 221 L HN 0.566 nan 8.230 nan 0.000 0.425 222 L N 4.516 125.691 121.223 -0.081 0.000 2.270 222 L HA 0.370 4.710 4.340 0.001 0.000 0.286 222 L C 0.297 177.171 176.870 0.006 0.000 1.059 222 L CA -0.277 54.549 54.840 -0.025 0.000 0.839 222 L CB 0.837 42.898 42.059 0.003 0.000 1.221 222 L HN 0.514 nan 8.230 nan 0.000 0.431 223 K N 4.538 124.941 120.400 0.005 0.000 2.297 223 K HA 0.464 4.785 4.320 0.001 0.000 0.286 223 K C -0.721 175.898 176.600 0.032 0.000 1.053 223 K CA -0.302 55.995 56.287 0.015 0.000 0.940 223 K CB 0.684 33.189 32.500 0.009 0.000 1.019 223 K HN 0.524 nan 8.250 nan 0.000 0.475 224 I N 4.611 125.200 120.570 0.032 0.000 2.362 224 I HA 0.193 4.364 4.170 0.001 0.000 0.289 224 I C -0.021 176.083 176.117 -0.022 0.000 0.994 224 I CA -0.654 60.664 61.300 0.030 0.000 1.158 224 I CB 1.801 39.845 38.000 0.073 0.000 1.315 224 I HN 0.699 nan 8.210 nan 0.000 0.451 225 T N 0.880 115.405 114.554 -0.050 0.000 2.916 225 T HA 0.663 5.014 4.350 0.001 0.000 0.292 225 T C -0.381 174.249 174.700 -0.118 0.000 1.055 225 T CA -0.725 61.337 62.100 -0.064 0.000 1.009 225 T CB 2.150 71.000 68.868 -0.031 0.000 1.118 225 T HN 0.396 nan 8.240 nan 0.000 0.497 226 T N 1.610 116.111 114.554 -0.087 0.000 2.881 226 T HA 0.631 4.982 4.350 0.001 0.000 0.290 226 T C -1.243 173.437 174.700 -0.033 0.000 1.000 226 T CA -0.672 61.368 62.100 -0.099 0.000 0.978 226 T CB 1.638 70.448 68.868 -0.096 0.000 0.997 226 T HN 0.851 nan 8.240 nan 0.000 0.443 227 E N 2.347 122.525 120.200 -0.037 0.000 2.290 227 E HA 0.384 4.734 4.350 0.001 0.000 0.274 227 E C -0.635 175.955 176.600 -0.017 0.000 0.889 227 E CA -0.618 55.774 56.400 -0.013 0.000 0.760 227 E CB 0.718 30.412 29.700 -0.009 0.000 1.206 227 E HN 0.615 nan 8.360 nan 0.000 0.419 228 N N 2.698 121.392 118.700 -0.010 0.000 2.725 228 N HA -0.239 4.501 4.740 0.001 0.000 0.249 228 N C 0.569 176.068 175.510 -0.018 0.000 1.103 228 N CA 1.609 54.651 53.050 -0.013 0.000 0.707 228 N CB -1.170 37.311 38.487 -0.011 0.000 1.043 228 N HN 0.922 nan 8.380 nan 0.000 0.553 229 G N -3.037 105.751 108.800 -0.020 0.000 2.179 229 G HA2 -0.323 3.638 3.960 0.001 0.000 0.260 229 G HA3 -0.323 3.638 3.960 0.001 0.000 0.260 229 G C 0.169 175.040 174.900 -0.049 0.000 0.977 229 G CA 0.680 45.765 45.100 -0.026 0.000 0.641 229 G HN 0.532 nan 8.290 nan 0.000 0.533 230 T N 1.543 116.062 114.554 -0.059 0.000 2.771 230 T HA 0.623 4.973 4.350 0.001 0.000 0.281 230 T C 0.174 174.776 174.700 -0.162 0.000 0.982 230 T CA 0.110 62.161 62.100 -0.081 0.000 0.978 230 T CB 1.735 70.581 68.868 -0.036 0.000 0.930 230 T HN 0.238 nan 8.240 nan 0.000 0.447 231 S N 2.276 117.786 115.700 -0.317 0.000 2.541 231 S HA 0.689 5.159 4.470 0.001 0.000 0.283 231 S C 0.078 174.480 174.600 -0.331 0.000 1.196 231 S CA -0.701 57.151 58.200 -0.579 0.000 1.062 231 S CB 1.083 63.339 63.200 -1.575 0.000 1.009 231 S HN 0.717 nan 8.310 nan 0.000 0.502 232 T N 2.442 116.880 114.554 -0.192 0.000 2.912 232 T HA 0.528 4.878 4.350 0.001 0.000 0.299 232 T C -0.686 174.057 174.700 0.072 0.000 1.052 232 T CA -0.453 61.655 62.100 0.013 0.000 0.996 232 T CB 0.837 69.710 68.868 0.009 0.000 1.070 232 T HN 0.433 nan 8.240 nan 0.000 0.465 233 I N 2.661 123.319 120.570 0.148 0.000 2.355 233 I HA 0.380 4.551 4.170 0.001 0.000 0.288 233 I C -0.208 175.964 176.117 0.093 0.000 0.999 233 I CA -0.571 60.811 61.300 0.136 0.000 1.163 233 I CB 1.622 39.730 38.000 0.179 0.000 1.316 233 I HN 0.529 nan 8.210 nan 0.000 0.454 234 T N 6.782 121.371 114.554 0.057 0.000 2.815 234 T HA 0.356 4.706 4.350 0.001 0.000 0.289 234 T C -2.554 172.154 174.700 0.014 0.000 1.000 234 T CA -1.487 60.635 62.100 0.035 0.000 0.958 234 T CB 1.552 70.435 68.868 0.025 0.000 0.944 234 T HN 0.203 nan 8.240 nan 0.000 0.442 235 P HA 0.188 nan 4.420 nan 0.000 0.268 235 P C -0.077 177.210 177.300 -0.022 0.000 1.204 235 P CA -0.339 62.748 63.100 -0.022 0.000 0.768 235 P CB 0.604 32.287 31.700 -0.028 0.000 0.842 236 Q N 0.000 119.778 119.800 -0.037 0.000 2.315 236 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 236 Q CA 0.000 55.785 55.803 -0.030 0.000 1.022 236 Q CB 0.000 28.717 28.738 -0.036 0.000 1.108 236 Q HN 0.000 nan 8.270 nan 0.000 0.481