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 2frv_1_E DATA FIRST_RESID 4 DATA SEQUENCE KKRPSVVYLH NAECTGCSES VLRTVDPYVD ELILDVISMD YHETLMAGAG DATA SEQUENCE HAVEEALHEA IKGDFVCVIE GGIPMGDGGY WGKVGGRNMY DICAEVAPKA DATA SEQUENCE KAVIAIGTCA TYGGVQAAKP NPTGTVGVNE ALGKLGVKAI NIAGCPPNPM DATA SEQUENCE NFVGTVVHLL TKGMPELDKQ GRPVMFFGET VHDNCPRLKH FEAGEFATSF DATA SEQUENCE GSPEAKKGYC LYELGCKGPD TYNNCPKQLF NQVNWPVQAG HPCIACSEPN DATA SEQUENCE FWDLYSPFYS A 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.619 176.600 0.031 0.000 0.988 4 K CA 0.000 56.306 56.287 0.031 0.000 0.838 4 K CB 0.000 32.518 32.500 0.031 0.000 1.064 5 K N 1.592 122.009 120.400 0.028 0.000 1.972 5 K HA -0.073 4.245 4.320 -0.003 0.000 0.227 5 K C 0.157 176.776 176.600 0.031 0.000 1.046 5 K CA 1.710 58.013 56.287 0.027 0.000 1.013 5 K CB -0.418 32.097 32.500 0.025 0.000 0.741 5 K HN 0.344 nan 8.250 nan 0.000 0.446 6 R N 1.757 122.278 120.500 0.036 0.000 2.543 6 R HA 0.120 4.458 4.340 -0.003 0.000 0.277 6 R C -2.040 174.292 176.300 0.053 0.000 1.074 6 R CA -1.330 54.795 56.100 0.042 0.000 1.076 6 R CB -0.029 30.299 30.300 0.046 0.000 0.993 6 R HN 0.281 nan 8.270 nan 0.000 0.459 7 P HA -0.054 nan 4.420 nan 0.000 0.268 7 P C -0.649 176.707 177.300 0.094 0.000 1.205 7 P CA 0.035 63.174 63.100 0.066 0.000 0.771 7 P CB 1.194 32.923 31.700 0.049 0.000 0.858 8 S N 2.033 117.807 115.700 0.123 0.000 2.499 8 S HA 0.389 4.857 4.470 -0.003 0.000 0.279 8 S C -0.415 174.319 174.600 0.225 0.000 1.219 8 S CA -0.546 57.752 58.200 0.163 0.000 1.062 8 S CB 0.016 63.319 63.200 0.172 0.000 0.978 8 S HN 0.230 nan 8.310 nan 0.000 0.489 9 V N 5.503 125.549 119.914 0.221 0.000 2.588 9 V HA 0.543 4.661 4.120 -0.003 0.000 0.304 9 V C -0.609 175.652 176.094 0.278 0.000 1.042 9 V CA -0.750 61.712 62.300 0.270 0.000 0.877 9 V CB 1.883 33.863 31.823 0.262 0.000 0.996 9 V HN 0.695 nan 8.190 nan 0.000 0.425 10 V N 4.848 124.947 119.914 0.309 0.000 2.378 10 V HA 0.402 4.520 4.120 -0.003 0.000 0.288 10 V C -1.279 175.010 176.094 0.325 0.000 1.016 10 V CA -0.647 61.810 62.300 0.262 0.000 0.840 10 V CB 1.634 33.456 31.823 -0.003 0.000 0.994 10 V HN 0.771 nan 8.190 nan 0.000 0.431 11 Y N 6.144 126.576 120.300 0.220 0.000 2.369 11 Y HA 0.607 5.155 4.550 -0.003 0.000 0.337 11 Y C -0.310 175.679 175.900 0.148 0.000 0.961 11 Y CA -0.817 57.341 58.100 0.098 0.000 1.186 11 Y CB 1.113 39.545 38.460 -0.046 0.000 1.139 11 Y HN 0.487 nan 8.280 nan 0.000 0.494 12 L N 6.011 127.399 121.223 0.274 0.000 2.307 12 L HA 0.407 4.745 4.340 -0.003 0.000 0.282 12 L C -0.316 176.712 176.870 0.263 0.000 1.051 12 L CA -0.594 54.430 54.840 0.307 0.000 0.804 12 L CB 1.006 43.160 42.059 0.159 0.000 1.197 12 L HN 0.550 nan 8.230 nan 0.000 0.431 13 H N 3.205 122.360 119.070 0.142 0.000 2.551 13 H HA 0.347 4.901 4.556 -0.003 0.000 0.321 13 H C -0.535 174.843 175.328 0.083 0.000 1.028 13 H CA -0.651 55.459 56.048 0.103 0.000 1.215 13 H CB 1.588 31.392 29.762 0.069 0.000 1.414 13 H HN 0.656 nan 8.280 nan 0.000 0.480 14 N N 1.238 120.024 118.700 0.143 0.000 2.929 14 N HA 0.213 4.951 4.740 -0.003 0.000 0.301 14 N C 0.126 175.692 175.510 0.093 0.000 1.344 14 N CA -0.524 52.590 53.050 0.106 0.000 0.726 14 N CB 0.209 38.739 38.487 0.071 0.000 1.192 14 N HN 0.511 nan 8.380 nan 0.000 0.444 15 A N 1.222 124.081 122.820 0.066 0.000 2.807 15 A HA 0.336 4.655 4.320 -0.003 0.000 0.307 15 A C -0.444 177.159 177.584 0.032 0.000 1.532 15 A CA -0.007 52.057 52.037 0.046 0.000 1.215 15 A CB -0.888 18.126 19.000 0.023 0.000 1.127 15 A HN 0.558 nan 8.150 nan 0.000 0.543 16 E N 0.021 120.250 120.200 0.048 0.000 2.445 16 E HA 0.514 4.862 4.350 -0.003 0.000 0.273 16 E C 0.257 176.888 176.600 0.053 0.000 0.961 16 E CA -0.297 56.132 56.400 0.048 0.000 0.807 16 E CB 0.723 30.456 29.700 0.056 0.000 1.362 16 E HN 0.518 nan 8.360 nan 0.000 0.453 17 C N -1.555 117.777 119.300 0.054 0.000 3.230 17 C HA 0.414 4.872 4.460 -0.003 0.000 0.300 17 C C 0.719 175.749 174.990 0.067 0.000 1.292 17 C CA 0.564 59.612 59.018 0.051 0.000 1.707 17 C CB -0.960 26.806 27.740 0.044 0.000 2.181 17 C HN 0.829 nan 8.230 nan 0.000 0.655 18 T N 0.142 114.747 114.554 0.084 0.000 5.658 18 T HA -0.147 4.201 4.350 -0.003 0.000 0.271 18 T C 1.049 175.792 174.700 0.073 0.000 2.170 18 T CA 1.247 63.411 62.100 0.106 0.000 3.657 18 T CB -2.036 66.905 68.868 0.123 0.000 0.929 18 T HN 0.906 nan 8.240 nan 0.000 1.134 19 G N -0.728 108.107 108.800 0.059 0.000 2.572 19 G HA2 -0.000 3.958 3.960 -0.003 0.000 0.216 19 G HA3 -0.000 3.958 3.960 -0.003 0.000 0.216 19 G C 1.630 176.555 174.900 0.043 0.000 1.133 19 G CA 1.140 46.269 45.100 0.049 0.000 0.791 19 G HN 0.684 nan 8.290 nan 0.000 0.538 20 C N 0.621 119.942 119.300 0.034 0.000 2.486 20 C HA 0.038 4.497 4.460 -0.003 0.000 0.279 20 C C 3.301 178.292 174.990 0.001 0.000 1.302 20 C CA 1.251 60.271 59.018 0.003 0.000 1.720 20 C CB -0.555 27.168 27.740 -0.028 0.000 2.030 20 C HN 0.441 nan 8.230 nan 0.000 0.490 21 S N 0.794 116.512 115.700 0.030 0.000 2.355 21 S HA -0.144 4.325 4.470 -0.003 0.000 0.222 21 S C 1.721 176.340 174.600 0.031 0.000 1.031 21 S CA 1.045 59.269 58.200 0.040 0.000 0.993 21 S CB -0.382 62.889 63.200 0.118 0.000 0.859 21 S HN 0.613 nan 8.310 nan 0.000 0.453 22 E N 1.712 121.934 120.200 0.036 0.000 2.160 22 E HA -0.130 4.218 4.350 -0.003 0.000 0.195 22 E C 2.453 179.075 176.600 0.036 0.000 0.991 22 E CA 1.276 57.693 56.400 0.028 0.000 0.810 22 E CB -0.446 29.271 29.700 0.029 0.000 0.742 22 E HN 0.647 nan 8.360 nan 0.000 0.466 23 S N 0.531 116.256 115.700 0.041 0.000 2.399 23 S HA -0.117 4.351 4.470 -0.003 0.000 0.231 23 S C 2.225 176.863 174.600 0.062 0.000 1.022 23 S CA 1.245 59.482 58.200 0.061 0.000 0.983 23 S CB -0.450 62.794 63.200 0.074 0.000 0.803 23 S HN 0.053 nan 8.310 nan 0.000 0.480 24 V N 1.604 121.548 119.914 0.049 0.000 2.295 24 V HA -0.085 4.034 4.120 -0.003 0.000 0.246 24 V C 2.486 178.630 176.094 0.083 0.000 1.049 24 V CA 1.451 63.805 62.300 0.089 0.000 1.024 24 V CB -0.907 30.982 31.823 0.110 0.000 0.648 24 V HN 0.400 nan 8.190 nan 0.000 0.447 25 L N 0.149 121.401 121.223 0.048 0.000 2.349 25 L HA -0.090 4.248 4.340 -0.003 0.000 0.220 25 L C 2.336 179.238 176.870 0.053 0.000 1.130 25 L CA 1.598 56.462 54.840 0.039 0.000 0.791 25 L CB -0.957 41.111 42.059 0.015 0.000 0.918 25 L HN 0.291 nan 8.230 nan 0.000 0.444 26 R N -1.562 118.969 120.500 0.050 0.000 2.276 26 R HA 0.109 4.447 4.340 -0.003 0.000 0.196 26 R C 0.903 177.203 176.300 -0.000 0.000 0.961 26 R CA 0.032 56.158 56.100 0.043 0.000 1.024 26 R CB -0.981 29.353 30.300 0.057 0.000 0.940 26 R HN 0.243 nan 8.270 nan 0.000 0.480 27 T N 0.974 115.523 114.554 -0.008 0.000 2.939 27 T HA 0.078 4.426 4.350 -0.003 0.000 0.312 27 T C -0.223 174.323 174.700 -0.256 0.000 1.064 27 T CA 0.331 62.384 62.100 -0.078 0.000 1.136 27 T CB 0.378 69.244 68.868 -0.004 0.000 1.035 27 T HN -0.151 nan 8.240 nan 0.000 0.538 28 V N 5.065 124.742 119.914 -0.396 0.000 2.760 28 V HA 0.314 4.432 4.120 -0.003 0.000 0.309 28 V C -0.915 174.837 176.094 -0.569 0.000 1.077 28 V CA -0.839 60.956 62.300 -0.843 0.000 0.910 28 V CB 2.056 33.579 31.823 -0.500 0.000 1.008 28 V HN 1.079 nan 8.190 nan 0.000 0.424 29 D N 3.399 123.431 120.400 -0.613 0.000 3.003 29 D HA -0.116 4.522 4.640 -0.003 0.000 0.223 29 D C -2.061 174.172 176.300 -0.112 0.000 1.204 29 D CA 0.499 54.397 54.000 -0.169 0.000 0.828 29 D CB -0.637 40.105 40.800 -0.097 0.000 0.918 29 D HN 0.457 nan 8.370 nan 0.000 0.401 30 P HA 0.302 nan 4.420 nan 0.000 0.284 30 P C -0.179 177.066 177.300 -0.092 0.000 1.258 30 P CA -0.523 62.565 63.100 -0.021 0.000 0.824 30 P CB 0.758 32.480 31.700 0.037 0.000 1.038 31 Y N -0.223 120.090 120.300 0.021 0.000 2.299 31 Y HA 0.003 4.552 4.550 -0.003 0.000 0.335 31 Y C 2.140 178.058 175.900 0.029 0.000 1.287 31 Y CA -0.004 58.109 58.100 0.022 0.000 1.424 31 Y CB 0.325 38.794 38.460 0.015 0.000 1.326 31 Y HN 0.069 nan 8.280 nan 0.000 0.567 32 V N 1.820 121.838 119.914 0.173 0.000 2.594 32 V HA -0.255 3.863 4.120 -0.003 0.000 0.253 32 V C 1.552 177.703 176.094 0.096 0.000 1.069 32 V CA 2.486 64.852 62.300 0.110 0.000 1.082 32 V CB -0.568 31.304 31.823 0.081 0.000 0.680 32 V HN 0.987 nan 8.190 nan 0.000 0.469 33 D N -0.522 119.941 120.400 0.105 0.000 2.097 33 D HA -0.258 4.380 4.640 -0.003 0.000 0.197 33 D C 1.728 178.071 176.300 0.071 0.000 0.984 33 D CA 1.654 55.694 54.000 0.068 0.000 0.826 33 D CB -0.420 40.408 40.800 0.047 0.000 0.973 33 D HN 0.650 nan 8.370 nan 0.000 0.460 34 E N 0.573 120.832 120.200 0.098 0.000 2.077 34 E HA -0.125 4.223 4.350 -0.003 0.000 0.193 34 E C 2.295 178.939 176.600 0.072 0.000 0.989 34 E CA 0.362 56.813 56.400 0.085 0.000 0.800 34 E CB -0.162 29.603 29.700 0.109 0.000 0.746 34 E HN 0.140 nan 8.360 nan 0.000 0.452 35 L N 1.013 122.284 121.223 0.080 0.000 1.955 35 L HA -0.188 4.150 4.340 -0.003 0.000 0.213 35 L C 2.152 179.067 176.870 0.074 0.000 1.072 35 L CA 1.647 56.532 54.840 0.075 0.000 0.755 35 L CB -0.394 41.718 42.059 0.088 0.000 0.888 35 L HN 0.038 nan 8.230 nan 0.000 0.432 36 I N -0.832 119.782 120.570 0.074 0.000 2.361 36 I HA -0.243 3.925 4.170 -0.003 0.000 0.251 36 I C 2.061 178.210 176.117 0.054 0.000 1.133 36 I CA 1.451 62.791 61.300 0.065 0.000 1.413 36 I CB -0.364 37.666 38.000 0.049 0.000 1.073 36 I HN 0.250 nan 8.210 nan 0.000 0.424 37 L N -1.136 120.116 121.223 0.048 0.000 2.638 37 L HA 0.162 4.501 4.340 -0.003 0.000 0.232 37 L C 0.915 177.808 176.870 0.039 0.000 1.099 37 L CA 0.221 55.085 54.840 0.039 0.000 0.883 37 L CB 0.106 42.184 42.059 0.032 0.000 1.136 37 L HN 0.122 nan 8.230 nan 0.000 0.492 38 D N -1.571 118.855 120.400 0.043 0.000 2.348 38 D HA 0.076 4.714 4.640 -0.003 0.000 0.283 38 D C 1.847 178.170 176.300 0.039 0.000 1.096 38 D CA 0.541 54.564 54.000 0.038 0.000 0.863 38 D CB 0.836 41.658 40.800 0.037 0.000 1.465 38 D HN -0.024 nan 8.370 nan 0.000 0.515 39 V N 1.604 121.544 119.914 0.045 0.000 2.672 39 V HA 0.230 4.348 4.120 -0.003 0.000 0.242 39 V C 1.275 177.397 176.094 0.046 0.000 1.059 39 V CA 0.533 62.857 62.300 0.040 0.000 1.081 39 V CB 0.223 32.068 31.823 0.037 0.000 0.752 39 V HN 0.146 nan 8.190 nan 0.000 0.472 40 I N -3.357 117.249 120.570 0.061 0.000 3.343 40 I HA 0.718 4.887 4.170 -0.003 0.000 0.315 40 I C -0.594 175.572 176.117 0.082 0.000 1.153 40 I CA -0.702 60.642 61.300 0.074 0.000 0.952 40 I CB 2.205 40.262 38.000 0.096 0.000 1.287 40 I HN -0.135 nan 8.210 nan 0.000 0.472 41 S N 2.303 118.060 115.700 0.095 0.000 2.566 41 S HA 0.477 4.946 4.470 -0.003 0.000 0.324 41 S C -0.440 174.235 174.600 0.126 0.000 1.081 41 S CA -0.556 57.701 58.200 0.095 0.000 1.105 41 S CB 0.626 63.875 63.200 0.082 0.000 0.981 41 S HN 0.570 nan 8.310 nan 0.000 0.464 42 M N 5.185 124.861 119.600 0.127 0.000 2.775 42 M HA 0.305 4.784 4.480 -0.003 0.000 0.313 42 M C 0.179 176.569 176.300 0.149 0.000 1.429 42 M CA -0.066 55.333 55.300 0.166 0.000 1.494 42 M CB -0.276 32.413 32.600 0.149 0.000 1.274 42 M HN 0.496 nan 8.290 nan 0.000 0.491 43 D N 2.637 123.135 120.400 0.164 0.000 2.194 43 D HA -0.070 4.569 4.640 -0.003 0.000 0.204 43 D C -0.623 175.806 176.300 0.215 0.000 0.964 43 D CA 1.288 55.377 54.000 0.148 0.000 0.846 43 D CB 0.082 40.943 40.800 0.102 0.000 0.962 43 D HN 0.566 nan 8.370 nan 0.000 0.490 44 Y N 0.235 120.596 120.300 0.102 0.000 2.361 44 Y HA 0.361 4.909 4.550 -0.003 0.000 0.328 44 Y C -1.440 174.574 175.900 0.191 0.000 1.044 44 Y CA -0.852 57.311 58.100 0.104 0.000 1.085 44 Y CB 1.104 39.596 38.460 0.052 0.000 1.194 44 Y HN -0.124 nan 8.280 nan 0.000 0.438 45 H N 5.499 124.294 119.070 -0.457 0.000 3.243 45 H HA 0.211 4.765 4.556 -0.003 0.000 0.330 45 H C 0.196 175.215 175.328 -0.514 0.000 1.269 45 H CA -0.244 55.592 56.048 -0.354 0.000 1.632 45 H CB 0.987 30.632 29.762 -0.195 0.000 1.982 45 H HN 0.969 nan 8.280 nan 0.000 0.536 46 E N 1.488 121.390 120.200 -0.496 0.000 2.187 46 E HA -0.151 4.197 4.350 -0.003 0.000 0.199 46 E C 1.080 177.527 176.600 -0.254 0.000 1.004 46 E CA 2.267 58.407 56.400 -0.433 0.000 0.813 46 E CB 0.505 29.913 29.700 -0.487 0.000 0.736 46 E HN 0.564 nan 8.360 nan 0.000 0.468 47 T N 0.067 114.534 114.554 -0.145 0.000 2.985 47 T HA -0.039 4.309 4.350 -0.003 0.000 0.266 47 T C 1.111 175.712 174.700 -0.164 0.000 1.076 47 T CA 0.557 62.579 62.100 -0.130 0.000 1.135 47 T CB 0.201 69.045 68.868 -0.040 0.000 0.890 47 T HN 0.001 nan 8.240 nan 0.000 0.480 48 L N -0.256 120.839 121.223 -0.213 0.000 2.858 48 L HA 0.481 4.819 4.340 -0.003 0.000 0.251 48 L C 0.466 177.256 176.870 -0.134 0.000 1.149 48 L CA 0.109 54.826 54.840 -0.204 0.000 0.955 48 L CB -0.549 41.314 42.059 -0.327 0.000 1.289 48 L HN 0.296 nan 8.230 nan 0.000 0.542 49 M N -0.725 118.801 119.600 -0.124 0.000 2.245 49 M HA 0.079 4.558 4.480 -0.003 0.000 0.344 49 M C 1.585 177.850 176.300 -0.060 0.000 1.170 49 M CA 0.197 55.445 55.300 -0.087 0.000 1.135 49 M CB 1.266 33.802 32.600 -0.106 0.000 1.574 49 M HN 0.172 nan 8.290 nan 0.000 0.452 50 A N 3.656 126.454 122.820 -0.036 0.000 1.854 50 A HA 0.139 4.458 4.320 -0.003 0.000 0.214 50 A C 1.177 178.752 177.584 -0.016 0.000 1.192 50 A CA 1.392 53.414 52.037 -0.024 0.000 0.611 50 A CB -0.897 18.095 19.000 -0.014 0.000 0.832 50 A HN 0.895 nan 8.150 nan 0.000 0.442 51 G N -1.872 106.925 108.800 -0.005 0.000 2.616 51 G HA2 0.561 4.520 3.960 -0.003 0.000 0.268 51 G HA3 0.561 4.520 3.960 -0.003 0.000 0.268 51 G C -0.233 174.665 174.900 -0.003 0.000 1.213 51 G CA 0.272 45.375 45.100 0.005 0.000 0.926 51 G HN 1.095 nan 8.290 nan 0.000 0.523 52 A N -1.733 121.087 122.820 -0.001 0.000 2.552 52 A HA 0.953 5.271 4.320 -0.003 0.000 0.288 52 A C 0.785 178.357 177.584 -0.020 0.000 1.193 52 A CA 0.548 52.576 52.037 -0.016 0.000 0.713 52 A CB 0.723 19.706 19.000 -0.027 0.000 1.305 52 A HN 2.606 nan 8.150 nan 0.000 0.424 53 G N -0.085 108.679 108.800 -0.060 0.000 2.614 53 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.303 53 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.303 53 G C 0.783 175.599 174.900 -0.141 0.000 1.270 53 G CA 0.820 45.820 45.100 -0.167 0.000 0.988 53 G HN 1.275 nan 8.290 nan 0.000 0.551 54 H N 0.699 119.783 119.070 0.023 0.000 2.489 54 H HA 0.035 4.589 4.556 -0.003 0.000 0.293 54 H C 2.977 178.319 175.328 0.024 0.000 1.066 54 H CA 2.048 58.106 56.048 0.016 0.000 1.305 54 H CB -0.772 28.990 29.762 -0.000 0.000 1.386 54 H HN 0.719 nan 8.280 nan 0.000 0.551 55 A N 1.210 124.100 122.820 0.116 0.000 1.933 55 A HA -0.136 4.182 4.320 -0.003 0.000 0.218 55 A C 2.780 180.422 177.584 0.097 0.000 1.175 55 A CA 1.991 54.081 52.037 0.088 0.000 0.628 55 A CB -0.857 18.179 19.000 0.061 0.000 0.814 55 A HN 0.347 nan 8.150 nan 0.000 0.444 56 V N -2.842 117.140 119.914 0.113 0.000 2.488 56 V HA -0.081 4.037 4.120 -0.003 0.000 0.246 56 V C 1.893 178.120 176.094 0.222 0.000 1.046 56 V CA 1.967 64.384 62.300 0.195 0.000 1.053 56 V CB -0.761 31.180 31.823 0.198 0.000 0.679 56 V HN 0.365 nan 8.190 nan 0.000 0.458 57 E N 0.824 121.108 120.200 0.139 0.000 2.204 57 E HA -0.137 4.211 4.350 -0.003 0.000 0.194 57 E C 2.161 178.787 176.600 0.043 0.000 0.989 57 E CA 1.455 57.893 56.400 0.063 0.000 0.824 57 E CB -0.136 29.608 29.700 0.074 0.000 0.756 57 E HN 0.812 nan 8.360 nan 0.000 0.477 58 E N 0.496 120.734 120.200 0.063 0.000 2.107 58 E HA -0.044 4.304 4.350 -0.003 0.000 0.191 58 E C 1.966 178.610 176.600 0.073 0.000 0.982 58 E CA 0.849 57.278 56.400 0.048 0.000 0.809 58 E CB 0.005 29.726 29.700 0.036 0.000 0.756 58 E HN 0.200 nan 8.360 nan 0.000 0.459 59 A N 1.010 123.875 122.820 0.076 0.000 1.873 59 A HA -0.160 4.158 4.320 -0.003 0.000 0.215 59 A C 2.147 179.740 177.584 0.014 0.000 1.186 59 A CA 1.048 53.131 52.037 0.077 0.000 0.616 59 A CB -0.582 18.509 19.000 0.151 0.000 0.823 59 A HN 0.260 nan 8.150 nan 0.000 0.442 60 L N -0.738 120.438 121.223 -0.079 0.000 2.017 60 L HA -0.185 4.153 4.340 -0.003 0.000 0.208 60 L C 2.353 179.102 176.870 -0.202 0.000 1.073 60 L CA 2.945 57.580 54.840 -0.341 0.000 0.745 60 L CB -0.926 40.610 42.059 -0.871 0.000 0.894 60 L HN 0.621 nan 8.230 nan 0.000 0.432 61 H N -0.744 118.216 119.070 -0.183 0.000 2.353 61 H HA -0.162 4.393 4.556 -0.002 0.000 0.298 61 H C 1.956 177.221 175.328 -0.105 0.000 1.103 61 H CA 2.207 58.179 56.048 -0.126 0.000 1.293 61 H CB 0.230 29.947 29.762 -0.075 0.000 1.372 61 H HN 0.433 nan 8.280 nan 0.000 0.501 62 E N -0.148 120.050 120.200 -0.003 0.000 2.170 62 E HA 0.009 4.358 4.350 -0.003 0.000 0.191 62 E C 2.422 178.956 176.600 -0.110 0.000 0.981 62 E CA 0.742 57.117 56.400 -0.040 0.000 0.830 62 E CB -0.358 29.358 29.700 0.027 0.000 0.775 62 E HN 0.603 nan 8.360 nan 0.000 0.470 63 A N 2.197 124.931 122.820 -0.144 0.000 1.933 63 A HA -0.132 4.187 4.320 -0.003 0.000 0.218 63 A C 2.257 179.602 177.584 -0.399 0.000 1.175 63 A CA 1.263 53.175 52.037 -0.209 0.000 0.628 63 A CB -0.872 18.010 19.000 -0.197 0.000 0.814 63 A HN 0.391 nan 8.150 nan 0.000 0.444 64 I N -3.285 116.985 120.570 -0.500 0.000 3.176 64 I HA -0.060 4.109 4.170 -0.003 0.000 0.275 64 I C 1.469 177.508 176.117 -0.130 0.000 1.298 64 I CA 1.337 62.299 61.300 -0.564 0.000 1.445 64 I CB -0.209 37.507 38.000 -0.473 0.000 1.075 64 I HN 0.108 nan 8.210 nan 0.000 0.482 65 K N 1.788 122.109 120.400 -0.132 0.000 2.366 65 K HA 0.166 4.485 4.320 -0.003 0.000 0.198 65 K C 1.344 177.969 176.600 0.042 0.000 1.044 65 K CA 0.670 56.928 56.287 -0.049 0.000 0.973 65 K CB 0.080 32.533 32.500 -0.079 0.000 0.767 65 K HN 0.588 nan 8.250 nan 0.000 0.475 66 G N 0.556 109.410 108.800 0.089 0.000 2.736 66 G HA2 0.074 4.032 3.960 -0.003 0.000 0.229 66 G HA3 0.074 4.032 3.960 -0.003 0.000 0.229 66 G C -1.248 173.825 174.900 0.289 0.000 1.380 66 G CA -0.491 44.698 45.100 0.148 0.000 1.040 66 G HN -0.033 nan 8.290 nan 0.000 0.568 67 D N 0.083 120.612 120.400 0.214 0.000 2.380 67 D HA 0.518 5.156 4.640 -0.003 0.000 0.230 67 D C -0.621 175.823 176.300 0.240 0.000 1.154 67 D CA 0.008 54.097 54.000 0.148 0.000 0.859 67 D CB 0.380 41.221 40.800 0.067 0.000 1.045 67 D HN 0.280 nan 8.370 nan 0.000 0.495 68 F N 0.941 120.895 119.950 0.008 0.000 2.685 68 F HA 0.700 5.226 4.527 -0.002 0.000 0.315 68 F C -1.626 174.184 175.800 0.017 0.000 1.126 68 F CA -1.283 56.729 58.000 0.020 0.000 0.950 68 F CB 0.615 39.632 39.000 0.029 0.000 1.360 68 F HN -0.053 nan 8.300 nan 0.000 0.469 69 V N 1.671 121.634 119.914 0.081 0.000 2.472 69 V HA 0.415 4.533 4.120 -0.003 0.000 0.290 69 V C -0.542 175.674 176.094 0.202 0.000 1.037 69 V CA -0.750 61.551 62.300 0.002 0.000 0.908 69 V CB 1.363 33.210 31.823 0.040 0.000 0.985 69 V HN 1.087 nan 8.190 nan 0.000 0.454 70 C N 6.135 125.487 119.300 0.086 0.000 2.303 70 C HA 0.749 5.208 4.460 -0.003 0.000 0.326 70 C C -0.171 174.854 174.990 0.057 0.000 1.285 70 C CA -0.286 58.841 59.018 0.182 0.000 1.675 70 C CB 0.253 28.094 27.740 0.168 0.000 2.289 70 C HN 0.697 nan 8.230 nan 0.000 0.512 71 V N 8.328 128.241 119.914 -0.002 0.000 2.357 71 V HA 0.448 4.566 4.120 -0.003 0.000 0.284 71 V C -0.007 175.877 176.094 -0.350 0.000 1.018 71 V CA -0.199 61.972 62.300 -0.215 0.000 0.841 71 V CB 1.217 32.788 31.823 -0.420 0.000 0.991 71 V HN 0.745 nan 8.190 nan 0.000 0.437 72 I N 4.388 124.797 120.570 -0.268 0.000 2.355 72 I HA 0.449 4.617 4.170 -0.003 0.000 0.288 72 I C 0.070 176.031 176.117 -0.261 0.000 0.999 72 I CA -0.286 60.888 61.300 -0.209 0.000 1.163 72 I CB 1.692 39.636 38.000 -0.092 0.000 1.316 72 I HN 0.674 nan 8.210 nan 0.000 0.454 73 E N 5.766 125.807 120.200 -0.265 0.000 2.179 73 E HA 0.648 4.996 4.350 -0.003 0.000 0.275 73 E C -0.140 176.407 176.600 -0.089 0.000 0.945 73 E CA -0.353 55.928 56.400 -0.198 0.000 0.792 73 E CB 1.677 31.248 29.700 -0.216 0.000 1.125 73 E HN 0.828 nan 8.360 nan 0.000 0.397 74 G N 1.821 110.593 108.800 -0.047 0.000 2.662 74 G HA2 0.055 4.014 3.960 -0.003 0.000 0.686 74 G HA3 0.055 4.014 3.960 -0.003 0.000 0.686 74 G C -0.019 174.883 174.900 0.002 0.000 1.271 74 G CA -0.631 44.468 45.100 -0.002 0.000 0.816 74 G HN 0.791 nan 8.290 nan 0.000 0.608 75 G N -1.148 107.660 108.800 0.014 0.000 2.528 75 G HA2 0.681 4.640 3.960 -0.003 0.000 0.289 75 G HA3 0.681 4.640 3.960 -0.003 0.000 0.289 75 G C 0.070 174.991 174.900 0.035 0.000 1.192 75 G CA -0.844 44.267 45.100 0.018 0.000 0.921 75 G HN 0.989 nan 8.290 nan 0.000 0.512 76 I N 1.527 122.127 120.570 0.051 0.000 2.330 76 I HA 0.239 4.407 4.170 -0.003 0.000 0.289 76 I C -2.274 173.890 176.117 0.078 0.000 1.001 76 I CA -2.018 59.336 61.300 0.091 0.000 1.193 76 I CB 2.369 40.458 38.000 0.148 0.000 1.345 76 I HN 0.168 nan 8.210 nan 0.000 0.461 77 P HA 0.239 nan 4.420 nan 0.000 0.276 77 P C -0.021 177.327 177.300 0.079 0.000 1.235 77 P CA -0.039 63.096 63.100 0.057 0.000 0.772 77 P CB 0.750 32.518 31.700 0.114 0.000 0.871 78 M N 1.221 120.833 119.600 0.020 0.000 2.268 78 M HA 0.203 4.681 4.480 -0.003 0.000 0.355 78 M C 0.885 177.175 176.300 -0.018 0.000 0.938 78 M CA 0.096 55.379 55.300 -0.029 0.000 1.025 78 M CB 1.015 33.571 32.600 -0.074 0.000 1.773 78 M HN 0.393 nan 8.290 nan 0.000 0.613 79 G N 0.054 108.879 108.800 0.042 0.000 2.476 79 G HA2 0.214 4.173 3.960 -0.003 0.000 0.269 79 G HA3 0.214 4.173 3.960 -0.003 0.000 0.269 79 G C 0.217 175.197 174.900 0.132 0.000 1.195 79 G CA -0.008 45.146 45.100 0.090 0.000 0.843 79 G HN 0.423 nan 8.290 nan 0.000 0.545 80 D N -0.471 119.974 120.400 0.074 0.000 2.882 80 D HA -0.182 4.457 4.640 -0.003 0.000 0.229 80 D C 1.532 177.804 176.300 -0.047 0.000 1.167 80 D CA 2.634 56.658 54.000 0.040 0.000 0.759 80 D CB -1.183 39.690 40.800 0.122 0.000 1.088 80 D HN 1.738 nan 8.370 nan 0.000 0.425 81 G N -1.991 106.771 108.800 -0.065 0.000 2.201 81 G HA2 0.043 4.002 3.960 -0.003 0.000 0.212 81 G HA3 0.043 4.002 3.960 -0.003 0.000 0.212 81 G C 1.262 176.117 174.900 -0.075 0.000 0.994 81 G CA 0.739 45.814 45.100 -0.041 0.000 0.644 81 G HN 1.516 nan 8.290 nan 0.000 0.508 82 G N -0.660 108.041 108.800 -0.165 0.000 2.137 82 G HA2 -0.137 3.821 3.960 -0.003 0.000 0.237 82 G HA3 -0.137 3.821 3.960 -0.003 0.000 0.237 82 G C 0.777 175.633 174.900 -0.074 0.000 1.002 82 G CA 1.255 46.332 45.100 -0.038 0.000 0.702 82 G HN 2.140 nan 8.290 nan 0.000 0.515 83 Y N -2.760 117.478 120.300 -0.103 0.000 2.583 83 Y HA 0.364 4.913 4.550 -0.003 0.000 0.293 83 Y C 2.042 177.862 175.900 -0.133 0.000 1.157 83 Y CA -0.544 57.466 58.100 -0.149 0.000 1.315 83 Y CB -0.649 37.660 38.460 -0.252 0.000 1.021 83 Y HN 0.326 nan 8.280 nan 0.000 0.536 84 W N 1.882 123.181 121.300 -0.001 0.000 2.392 84 W HA 0.168 4.826 4.660 -0.003 0.000 0.279 84 W C 1.178 177.735 176.519 0.064 0.000 1.225 84 W CA 0.864 58.241 57.345 0.053 0.000 1.233 84 W CB -0.066 29.336 29.460 -0.096 0.000 1.122 84 W HN 0.223 nan 8.180 nan 0.000 0.561 85 G N 0.663 109.629 108.800 0.277 0.000 2.730 85 G HA2 0.590 4.548 3.960 -0.003 0.000 0.291 85 G HA3 0.590 4.548 3.960 -0.003 0.000 0.291 85 G C -1.076 173.914 174.900 0.149 0.000 1.456 85 G CA -0.717 44.496 45.100 0.188 0.000 0.996 85 G HN -0.164 nan 8.290 nan 0.000 0.528 86 K N 1.235 121.710 120.400 0.125 0.000 2.422 86 K HA 0.658 4.977 4.320 -0.003 0.000 0.251 86 K C -1.280 175.370 176.600 0.085 0.000 0.933 86 K CA -0.879 55.469 56.287 0.101 0.000 0.798 86 K CB 3.391 35.943 32.500 0.086 0.000 1.238 86 K HN 0.251 nan 8.250 nan 0.000 0.428 87 V N 1.527 121.488 119.914 0.078 0.000 2.482 87 V HA 0.387 4.505 4.120 -0.003 0.000 0.295 87 V C 0.775 176.902 176.094 0.054 0.000 1.026 87 V CA -0.027 62.315 62.300 0.070 0.000 0.856 87 V CB 1.087 32.965 31.823 0.092 0.000 1.001 87 V HN 1.120 nan 8.190 nan 0.000 0.424 88 G N 3.540 112.361 108.800 0.035 0.000 2.184 88 G HA2 -0.027 3.932 3.960 -0.003 0.000 0.264 88 G HA3 -0.027 3.932 3.960 -0.003 0.000 0.264 88 G C 1.197 176.118 174.900 0.035 0.000 0.975 88 G CA 0.791 45.906 45.100 0.025 0.000 0.642 88 G HN 2.292 nan 8.290 nan 0.000 0.536 89 G N -1.442 107.382 108.800 0.040 0.000 2.213 89 G HA2 -0.201 3.758 3.960 -0.003 0.000 0.226 89 G HA3 -0.201 3.758 3.960 -0.003 0.000 0.226 89 G C 0.312 175.242 174.900 0.050 0.000 0.992 89 G CA 0.710 45.834 45.100 0.040 0.000 0.632 89 G HN 0.967 nan 8.290 nan 0.000 0.511 90 R N 0.949 121.483 120.500 0.056 0.000 2.297 90 R HA 0.380 4.719 4.340 -0.003 0.000 0.308 90 R C -0.270 176.078 176.300 0.081 0.000 1.029 90 R CA -0.821 55.317 56.100 0.063 0.000 0.929 90 R CB 0.449 30.781 30.300 0.053 0.000 1.046 90 R HN 0.181 nan 8.270 nan 0.000 0.461 91 N N 2.808 121.567 118.700 0.099 0.000 2.454 91 N HA -0.050 4.688 4.740 -0.003 0.000 0.254 91 N C 1.187 176.771 175.510 0.123 0.000 1.228 91 N CA 0.351 53.476 53.050 0.125 0.000 0.900 91 N CB 0.543 39.120 38.487 0.150 0.000 1.089 91 N HN 0.525 nan 8.380 nan 0.000 0.449 92 M N 0.838 120.516 119.600 0.130 0.000 2.106 92 M HA -0.252 4.226 4.480 -0.003 0.000 0.259 92 M C 1.644 178.008 176.300 0.106 0.000 1.068 92 M CA 1.718 57.086 55.300 0.113 0.000 1.100 92 M CB -0.366 32.307 32.600 0.121 0.000 1.351 92 M HN 0.637 nan 8.290 nan 0.000 0.404 93 Y N 1.323 121.654 120.300 0.051 0.000 2.224 93 Y HA -0.271 4.277 4.550 -0.003 0.000 0.289 93 Y C 1.942 177.865 175.900 0.039 0.000 1.146 93 Y CA 1.716 59.840 58.100 0.041 0.000 1.182 93 Y CB -0.288 38.194 38.460 0.037 0.000 0.983 93 Y HN 0.242 nan 8.280 nan 0.000 0.524 94 D N 0.325 120.754 120.400 0.049 0.000 2.097 94 D HA -0.188 4.451 4.640 -0.003 0.000 0.195 94 D C 2.243 178.490 176.300 -0.087 0.000 0.989 94 D CA 2.040 56.029 54.000 -0.019 0.000 0.827 94 D CB -0.368 40.483 40.800 0.085 0.000 0.966 94 D HN 0.467 nan 8.370 nan 0.000 0.456 95 I N 0.785 121.332 120.570 -0.038 0.000 2.163 95 I HA -0.308 3.860 4.170 -0.003 0.000 0.243 95 I C 2.708 178.777 176.117 -0.079 0.000 1.085 95 I CA 0.890 62.166 61.300 -0.040 0.000 1.347 95 I CB -0.473 37.527 38.000 -0.000 0.000 1.044 95 I HN 0.046 nan 8.210 nan 0.000 0.408 96 C N 0.812 120.042 119.300 -0.116 0.000 2.429 96 C HA -0.095 4.363 4.460 -0.003 0.000 0.277 96 C C 3.222 178.092 174.990 -0.200 0.000 1.262 96 C CA 0.817 59.756 59.018 -0.133 0.000 1.733 96 C CB -1.317 26.341 27.740 -0.137 0.000 2.010 96 C HN 0.615 nan 8.230 nan 0.000 0.483 97 A N 0.360 122.957 122.820 -0.372 0.000 1.972 97 A HA -0.228 4.090 4.320 -0.003 0.000 0.219 97 A C 2.123 179.617 177.584 -0.149 0.000 1.169 97 A CA 1.985 53.810 52.037 -0.353 0.000 0.635 97 A CB -0.575 18.093 19.000 -0.553 0.000 0.810 97 A HN 0.784 nan 8.150 nan 0.000 0.446 98 E N -0.378 119.756 120.200 -0.110 0.000 2.051 98 E HA -0.079 4.269 4.350 -0.003 0.000 0.189 98 E C 1.767 178.358 176.600 -0.015 0.000 0.979 98 E CA 1.321 57.693 56.400 -0.048 0.000 0.803 98 E CB -0.124 29.555 29.700 -0.035 0.000 0.761 98 E HN 0.262 nan 8.360 nan 0.000 0.451 99 V N 1.618 121.527 119.914 -0.009 0.000 2.302 99 V HA -0.145 3.974 4.120 -0.003 0.000 0.243 99 V C 2.607 178.783 176.094 0.136 0.000 1.036 99 V CA 1.645 63.986 62.300 0.069 0.000 1.020 99 V CB -0.840 31.005 31.823 0.037 0.000 0.657 99 V HN 0.478 nan 8.190 nan 0.000 0.453 100 A N 1.078 123.930 122.820 0.054 0.000 1.884 100 A HA -0.189 4.130 4.320 -0.003 0.000 0.219 100 A C 0.566 178.145 177.584 -0.009 0.000 1.197 100 A CA 2.534 54.586 52.037 0.025 0.000 0.637 100 A CB -2.153 16.837 19.000 -0.018 0.000 0.827 100 A HN 0.571 nan 8.150 nan 0.000 0.450 101 P HA -0.096 nan 4.420 nan 0.000 0.222 101 P C 0.761 178.041 177.300 -0.033 0.000 1.147 101 P CA 1.328 64.412 63.100 -0.027 0.000 0.790 101 P CB -0.066 31.622 31.700 -0.019 0.000 0.780 102 K N -0.892 119.515 120.400 0.012 0.000 2.426 102 K HA 0.242 4.561 4.320 -0.003 0.000 0.193 102 K C 0.994 177.462 176.600 -0.219 0.000 1.028 102 K CA -0.150 56.146 56.287 0.015 0.000 1.047 102 K CB 0.002 32.616 32.500 0.190 0.000 0.821 102 K HN 0.079 nan 8.250 nan 0.000 0.513 103 A N 1.359 123.902 122.820 -0.462 0.000 2.332 103 A HA 0.116 4.434 4.320 -0.003 0.000 0.258 103 A C 0.795 178.053 177.584 -0.543 0.000 1.087 103 A CA -0.275 51.154 52.037 -1.014 0.000 0.802 103 A CB 0.479 19.087 19.000 -0.653 0.000 1.042 103 A HN -0.020 nan 8.150 nan 0.000 0.489 104 K N -0.055 120.046 120.400 -0.500 0.000 2.296 104 K HA 0.196 4.514 4.320 -0.003 0.000 0.200 104 K C 0.495 176.991 176.600 -0.174 0.000 1.048 104 K CA 1.328 57.463 56.287 -0.253 0.000 0.966 104 K CB -0.235 32.154 32.500 -0.185 0.000 0.754 104 K HN 0.842 nan 8.250 nan 0.000 0.466 105 A N 0.195 122.906 122.820 -0.181 0.000 2.589 105 A HA 0.547 4.865 4.320 -0.003 0.000 0.296 105 A C -1.313 176.210 177.584 -0.101 0.000 1.062 105 A CA -0.690 51.282 52.037 -0.107 0.000 0.686 105 A CB 1.647 20.607 19.000 -0.067 0.000 1.282 105 A HN -0.133 nan 8.150 nan 0.000 0.404 106 V N 2.074 121.952 119.914 -0.061 0.000 2.540 106 V HA 0.552 4.670 4.120 -0.003 0.000 0.302 106 V C -0.536 175.550 176.094 -0.014 0.000 1.035 106 V CA -0.284 61.993 62.300 -0.038 0.000 0.873 106 V CB 1.652 33.452 31.823 -0.039 0.000 0.992 106 V HN 0.718 nan 8.190 nan 0.000 0.428 107 I N 3.602 124.173 120.570 0.002 0.000 2.382 107 I HA 0.607 4.776 4.170 -0.003 0.000 0.286 107 I C 0.346 176.460 176.117 -0.005 0.000 1.002 107 I CA -0.602 60.719 61.300 0.035 0.000 1.135 107 I CB 1.831 39.902 38.000 0.119 0.000 1.288 107 I HN 0.708 nan 8.210 nan 0.000 0.448 108 A N 8.094 130.896 122.820 -0.031 0.000 2.310 108 A HA 0.495 4.814 4.320 -0.003 0.000 0.300 108 A C -0.411 177.125 177.584 -0.080 0.000 1.269 108 A CA -0.255 51.730 52.037 -0.085 0.000 0.909 108 A CB 0.267 19.197 19.000 -0.116 0.000 1.144 108 A HN 0.740 nan 8.150 nan 0.000 0.540 109 I N 3.248 123.744 120.570 -0.122 0.000 2.321 109 I HA 0.580 4.748 4.170 -0.003 0.000 0.291 109 I C 0.514 176.572 176.117 -0.098 0.000 0.998 109 I CA 0.585 61.810 61.300 -0.126 0.000 1.227 109 I CB 0.782 38.586 38.000 -0.327 0.000 1.368 109 I HN 1.096 nan 8.210 nan 0.000 0.466 110 G N 3.975 112.751 108.800 -0.040 0.000 2.719 110 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.686 110 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.686 110 G C 0.223 175.128 174.900 0.008 0.000 1.201 110 G CA -0.229 44.880 45.100 0.014 0.000 0.768 110 G HN 0.644 nan 8.290 nan 0.000 0.629 111 T N 0.624 115.245 114.554 0.111 0.000 2.897 111 T HA -0.192 4.156 4.350 -0.003 0.000 0.271 111 T C 2.540 177.333 174.700 0.155 0.000 1.084 111 T CA 2.226 64.434 62.100 0.180 0.000 1.123 111 T CB -0.286 68.847 68.868 0.442 0.000 0.865 111 T HN 0.728 nan 8.240 nan 0.000 0.496 112 C N 1.311 120.693 119.300 0.138 0.000 2.476 112 C HA 0.170 4.629 4.460 -0.003 0.000 0.278 112 C C 3.189 178.185 174.990 0.009 0.000 1.274 112 C CA 0.269 59.343 59.018 0.093 0.000 1.713 112 C CB -1.335 26.450 27.740 0.076 0.000 2.039 112 C HN 0.651 nan 8.230 nan 0.000 0.484 113 A N 1.204 123.999 122.820 -0.041 0.000 1.930 113 A HA -0.151 4.168 4.320 -0.003 0.000 0.217 113 A C 2.284 179.778 177.584 -0.149 0.000 1.175 113 A CA 2.495 54.484 52.037 -0.080 0.000 0.627 113 A CB -1.123 17.815 19.000 -0.102 0.000 0.815 113 A HN 0.684 nan 8.150 nan 0.000 0.443 114 T N -3.315 111.070 114.554 -0.282 0.000 2.701 114 T HA -0.122 4.226 4.350 -0.003 0.000 0.263 114 T C 1.504 175.776 174.700 -0.714 0.000 1.040 114 T CA 1.663 63.392 62.100 -0.618 0.000 1.147 114 T CB -0.457 67.866 68.868 -0.909 0.000 0.865 114 T HN 0.480 nan 8.240 nan 0.000 0.426 115 Y N 0.343 120.684 120.300 0.069 0.000 2.432 115 Y HA 0.630 5.178 4.550 -0.003 0.000 0.252 115 Y C 2.028 177.975 175.900 0.079 0.000 1.097 115 Y CA -0.620 57.527 58.100 0.078 0.000 1.250 115 Y CB 0.660 39.182 38.460 0.104 0.000 1.245 115 Y HN 0.518 nan 8.280 nan 0.000 0.522 116 G N -0.950 107.942 108.800 0.153 0.000 3.288 116 G HA2 0.178 4.137 3.960 -0.003 0.000 0.195 116 G HA3 0.178 4.137 3.960 -0.003 0.000 0.195 116 G C 0.874 175.827 174.900 0.087 0.000 1.093 116 G CA -0.055 45.107 45.100 0.103 0.000 0.852 116 G HN 0.908 nan 8.290 nan 0.000 0.453 117 G N -0.823 108.090 108.800 0.188 0.000 2.601 117 G HA2 0.002 3.960 3.960 -0.003 0.000 0.252 117 G HA3 0.002 3.960 3.960 -0.003 0.000 0.252 117 G C 1.294 176.136 174.900 -0.097 0.000 1.294 117 G CA 1.552 46.795 45.100 0.237 0.000 0.912 117 G HN 1.618 nan 8.290 nan 0.000 0.574 118 V N 1.560 121.239 119.914 -0.391 0.000 2.250 118 V HA -0.254 3.865 4.120 -0.003 0.000 0.250 118 V C 3.064 178.802 176.094 -0.593 0.000 1.060 118 V CA 3.534 65.195 62.300 -1.064 0.000 1.030 118 V CB -0.571 30.680 31.823 -0.954 0.000 0.643 118 V HN 0.941 nan 8.190 nan 0.000 0.445 119 Q N 0.172 119.776 119.800 -0.326 0.000 2.437 119 Q HA -0.019 4.320 4.340 -0.003 0.000 0.210 119 Q C 1.790 177.659 176.000 -0.217 0.000 0.972 119 Q CA 1.665 57.319 55.803 -0.249 0.000 0.903 119 Q CB -0.566 28.064 28.738 -0.181 0.000 0.967 119 Q HN 0.671 nan 8.270 nan 0.000 0.486 120 A N 0.669 123.379 122.820 -0.182 0.000 2.238 120 A HA 0.520 4.838 4.320 -0.003 0.000 0.210 120 A C 1.201 178.718 177.584 -0.111 0.000 1.179 120 A CA 0.292 52.260 52.037 -0.114 0.000 0.827 120 A CB -0.117 18.862 19.000 -0.034 0.000 0.856 120 A HN 0.436 nan 8.150 nan 0.000 0.488 121 A N 0.602 123.317 122.820 -0.176 0.000 2.448 121 A HA 0.376 4.694 4.320 -0.003 0.000 0.239 121 A C 0.317 177.835 177.584 -0.110 0.000 1.080 121 A CA -0.211 51.753 52.037 -0.120 0.000 0.779 121 A CB -0.002 18.895 19.000 -0.172 0.000 1.026 121 A HN 0.478 nan 8.150 nan 0.000 0.499 122 K N 1.392 121.749 120.400 -0.071 0.000 2.489 122 K HA 0.155 4.473 4.320 -0.003 0.000 0.278 122 K C -1.647 174.904 176.600 -0.082 0.000 1.000 122 K CA -0.447 55.799 56.287 -0.069 0.000 1.012 122 K CB 0.341 32.811 32.500 -0.050 0.000 0.903 122 K HN 0.551 nan 8.250 nan 0.000 0.485 123 P HA 0.003 nan 4.420 nan 0.000 0.254 123 P C -0.950 176.285 177.300 -0.109 0.000 1.494 123 P CA -0.051 63.000 63.100 -0.081 0.000 0.961 123 P CB -0.137 31.523 31.700 -0.068 0.000 1.493 124 N N 1.407 120.024 118.700 -0.138 0.000 2.642 124 N HA -0.126 4.612 4.740 -0.003 0.000 0.269 124 N C -1.486 173.880 175.510 -0.241 0.000 1.073 124 N CA -0.387 52.556 53.050 -0.179 0.000 0.748 124 N CB -0.074 38.332 38.487 -0.135 0.000 0.894 124 N HN 0.108 nan 8.380 nan 0.000 0.548 125 P HA -0.215 nan 4.420 nan 0.000 0.216 125 P C 1.349 178.219 177.300 -0.718 0.000 1.154 125 P CA 2.055 64.917 63.100 -0.396 0.000 0.865 125 P CB -0.129 31.343 31.700 -0.380 0.000 0.789 126 T N -5.685 108.341 114.554 -0.880 0.000 3.107 126 T HA 0.355 4.703 4.350 -0.003 0.000 0.249 126 T C 1.366 175.703 174.700 -0.605 0.000 1.096 126 T CA 0.375 61.697 62.100 -1.295 0.000 1.012 126 T CB -0.981 67.279 68.868 -1.013 0.000 0.977 126 T HN 0.280 nan 8.240 nan 0.000 0.527 127 G N 1.526 110.121 108.800 -0.341 0.000 2.221 127 G HA2 -0.251 3.708 3.960 -0.003 0.000 0.265 127 G HA3 -0.251 3.708 3.960 -0.003 0.000 0.265 127 G C 0.099 174.927 174.900 -0.119 0.000 1.041 127 G CA 0.253 45.254 45.100 -0.165 0.000 0.807 127 G HN 0.680 nan 8.290 nan 0.000 0.502 128 T N -0.165 114.308 114.554 -0.136 0.000 2.926 128 T HA 0.516 4.864 4.350 -0.003 0.000 0.307 128 T C 0.733 175.415 174.700 -0.029 0.000 1.059 128 T CA 0.594 62.652 62.100 -0.070 0.000 1.122 128 T CB 1.895 70.713 68.868 -0.083 0.000 0.972 128 T HN 1.574 nan 8.240 nan 0.000 0.545 129 V N 0.030 119.948 119.914 0.008 0.000 3.181 129 V HA 0.992 5.110 4.120 -0.003 0.000 0.308 129 V C 0.204 176.326 176.094 0.045 0.000 1.214 129 V CA -0.991 61.329 62.300 0.033 0.000 1.053 129 V CB 1.581 33.424 31.823 0.034 0.000 1.069 129 V HN 0.926 nan 8.190 nan 0.000 0.441 130 G N 0.039 108.873 108.800 0.057 0.000 2.580 130 G HA2 0.460 4.419 3.960 -0.003 0.000 0.278 130 G HA3 0.460 4.419 3.960 -0.003 0.000 0.278 130 G C 0.740 175.658 174.900 0.030 0.000 1.212 130 G CA 0.073 45.188 45.100 0.026 0.000 0.939 130 G HN 1.089 nan 8.290 nan 0.000 0.513 131 V N 0.873 120.787 119.914 -0.001 0.000 2.214 131 V HA -0.231 3.888 4.120 -0.003 0.000 0.245 131 V C 2.752 178.860 176.094 0.023 0.000 1.047 131 V CA 2.100 64.403 62.300 0.005 0.000 0.998 131 V CB -0.586 31.218 31.823 -0.031 0.000 0.633 131 V HN 0.648 nan 8.190 nan 0.000 0.446 132 N N -0.129 118.578 118.700 0.011 0.000 2.272 132 N HA -0.208 4.530 4.740 -0.003 0.000 0.185 132 N C 1.863 177.403 175.510 0.050 0.000 1.014 132 N CA 1.666 54.734 53.050 0.029 0.000 0.870 132 N CB -0.303 38.202 38.487 0.030 0.000 0.975 132 N HN 0.759 nan 8.380 nan 0.000 0.433 133 E N 0.372 120.608 120.200 0.060 0.000 2.112 133 E HA 0.023 4.371 4.350 -0.003 0.000 0.190 133 E C 1.765 178.408 176.600 0.072 0.000 0.979 133 E CA 0.867 57.305 56.400 0.063 0.000 0.814 133 E CB 0.034 29.773 29.700 0.065 0.000 0.762 133 E HN 0.292 nan 8.360 nan 0.000 0.460 134 A N 0.646 123.523 122.820 0.095 0.000 1.898 134 A HA 0.041 4.360 4.320 -0.003 0.000 0.214 134 A C 1.934 179.650 177.584 0.221 0.000 1.183 134 A CA 0.808 52.943 52.037 0.164 0.000 0.622 134 A CB -0.192 18.936 19.000 0.213 0.000 0.824 134 A HN 0.314 nan 8.150 nan 0.000 0.444 135 L N -0.870 120.439 121.223 0.143 0.000 2.693 135 L HA 0.209 4.547 4.340 -0.003 0.000 0.235 135 L C 2.300 179.208 176.870 0.062 0.000 1.127 135 L CA 0.327 55.227 54.840 0.100 0.000 0.914 135 L CB -0.256 41.822 42.059 0.033 0.000 1.193 135 L HN 0.414 nan 8.230 nan 0.000 0.502 136 G N 1.850 110.685 108.800 0.057 0.000 2.469 136 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.219 136 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.219 136 G C 1.594 176.517 174.900 0.038 0.000 1.150 136 G CA 0.910 46.033 45.100 0.039 0.000 0.763 136 G HN 0.514 nan 8.290 nan 0.000 0.561 137 K N 0.546 120.976 120.400 0.051 0.000 2.504 137 K HA 0.138 4.456 4.320 -0.003 0.000 0.195 137 K C 1.540 178.167 176.600 0.046 0.000 1.036 137 K CA 0.572 56.887 56.287 0.047 0.000 0.984 137 K CB -0.179 32.355 32.500 0.055 0.000 0.788 137 K HN 0.406 nan 8.250 nan 0.000 0.488 138 L N 0.203 121.452 121.223 0.044 0.000 2.728 138 L HA 0.263 4.601 4.340 -0.003 0.000 0.238 138 L C 0.834 177.711 176.870 0.012 0.000 1.143 138 L CA 0.285 55.143 54.840 0.029 0.000 0.937 138 L CB 0.336 42.408 42.059 0.020 0.000 1.225 138 L HN 0.522 nan 8.230 nan 0.000 0.507 139 G N 0.474 109.282 108.800 0.013 0.000 2.157 139 G HA2 -0.244 3.715 3.960 -0.003 0.000 0.248 139 G HA3 -0.244 3.715 3.960 -0.003 0.000 0.248 139 G C 0.223 175.120 174.900 -0.004 0.000 0.979 139 G CA -0.004 45.098 45.100 0.003 0.000 0.650 139 G HN 0.099 nan 8.290 nan 0.000 0.529 140 V N 0.630 120.543 119.914 -0.002 0.000 2.508 140 V HA 0.429 4.547 4.120 -0.003 0.000 0.281 140 V C 0.635 176.727 176.094 -0.003 0.000 1.041 140 V CA 0.341 62.635 62.300 -0.010 0.000 1.016 140 V CB 1.359 33.175 31.823 -0.012 0.000 0.984 140 V HN 0.299 nan 8.190 nan 0.000 0.478 141 K N 4.134 124.527 120.400 -0.010 0.000 2.624 141 K HA 0.599 4.917 4.320 -0.003 0.000 0.200 141 K C -0.137 176.456 176.600 -0.013 0.000 1.036 141 K CA -0.215 56.069 56.287 -0.006 0.000 1.029 141 K CB 1.613 34.110 32.500 -0.006 0.000 1.317 141 K HN 0.804 nan 8.250 nan 0.000 0.555 142 A N 2.600 125.411 122.820 -0.015 0.000 2.351 142 A HA 0.378 4.696 4.320 -0.003 0.000 0.257 142 A C 0.127 177.701 177.584 -0.017 0.000 1.087 142 A CA -0.441 51.583 52.037 -0.021 0.000 0.798 142 A CB 0.155 19.135 19.000 -0.034 0.000 1.033 142 A HN 0.667 nan 8.150 nan 0.000 0.488 143 I N 2.211 122.777 120.570 -0.007 0.000 2.416 143 I HA 0.057 4.226 4.170 -0.003 0.000 0.288 143 I C -0.192 175.916 176.117 -0.015 0.000 1.051 143 I CA -0.199 61.106 61.300 0.008 0.000 1.375 143 I CB 0.526 38.550 38.000 0.040 0.000 1.407 143 I HN 0.500 nan 8.210 nan 0.000 0.516 144 N N 7.752 126.422 118.700 -0.050 0.000 2.439 144 N HA 0.310 5.048 4.740 -0.003 0.000 0.249 144 N C -0.570 174.850 175.510 -0.150 0.000 1.003 144 N CA -0.333 52.635 53.050 -0.137 0.000 0.942 144 N CB 1.295 39.666 38.487 -0.193 0.000 1.115 144 N HN 0.348 nan 8.380 nan 0.000 0.505 145 I N 1.912 122.441 120.570 -0.069 0.000 2.282 145 I HA 0.296 4.464 4.170 -0.003 0.000 0.290 145 I C 0.801 176.887 176.117 -0.052 0.000 1.090 145 I CA -0.861 60.455 61.300 0.027 0.000 1.231 145 I CB -0.300 37.846 38.000 0.244 0.000 1.434 145 I HN 0.252 nan 8.210 nan 0.000 0.487 146 A N 4.570 127.227 122.820 -0.272 0.000 2.304 146 A HA 0.868 5.187 4.320 -0.003 0.000 0.271 146 A C 0.641 178.332 177.584 0.179 0.000 1.091 146 A CA 0.343 52.330 52.037 -0.085 0.000 0.812 146 A CB 0.771 19.727 19.000 -0.074 0.000 1.056 146 A HN 1.069 nan 8.150 nan 0.000 0.489 147 G N -2.079 106.819 108.800 0.163 0.000 2.334 147 G HA2 0.294 4.252 3.960 -0.003 0.000 0.566 147 G HA3 0.294 4.252 3.960 -0.003 0.000 0.566 147 G C -0.816 174.167 174.900 0.137 0.000 1.413 147 G CA -0.105 45.091 45.100 0.159 0.000 0.993 147 G HN 1.865 nan 8.290 nan 0.000 0.642 148 C N 3.326 122.682 119.300 0.092 0.000 3.495 148 C HA 0.680 5.139 4.460 -0.003 0.000 0.201 148 C C -1.399 173.634 174.990 0.072 0.000 1.408 148 C CA -0.744 58.357 59.018 0.139 0.000 1.367 148 C CB -1.018 26.865 27.740 0.238 0.000 1.845 148 C HN 0.824 nan 8.230 nan 0.000 0.500 149 P HA 0.630 nan 4.420 nan 0.000 0.284 149 P C -2.979 174.415 177.300 0.158 0.000 1.287 149 P CA -1.437 61.722 63.100 0.099 0.000 0.824 149 P CB 0.470 32.215 31.700 0.075 0.000 1.180 150 P HA 0.120 nan 4.420 nan 0.000 0.274 150 P C 0.008 177.445 177.300 0.228 0.000 1.256 150 P CA -0.352 62.882 63.100 0.223 0.000 0.795 150 P CB 0.248 32.074 31.700 0.210 0.000 1.038 151 N N 1.489 120.258 118.700 0.114 0.000 2.483 151 N HA 0.020 4.758 4.740 -0.003 0.000 0.264 151 N C -1.569 173.905 175.510 -0.060 0.000 1.197 151 N CA -1.321 51.667 53.050 -0.103 0.000 0.927 151 N CB 0.146 38.371 38.487 -0.437 0.000 1.065 151 N HN 0.152 nan 8.380 nan 0.000 0.461 152 P HA -0.189 nan 4.420 nan 0.000 0.217 152 P C 1.701 178.980 177.300 -0.036 0.000 1.151 152 P CA 1.292 64.409 63.100 0.028 0.000 0.849 152 P CB 0.119 31.826 31.700 0.013 0.000 0.787 153 M N -0.737 118.758 119.600 -0.176 0.000 2.144 153 M HA -0.240 4.238 4.480 -0.003 0.000 0.260 153 M C 1.405 177.403 176.300 -0.504 0.000 1.067 153 M CA 2.033 57.160 55.300 -0.289 0.000 1.095 153 M CB -0.572 31.813 32.600 -0.359 0.000 1.365 153 M HN -0.015 nan 8.290 nan 0.000 0.406 154 N N -1.018 117.328 118.700 -0.590 0.000 2.396 154 N HA -0.113 4.625 4.740 -0.003 0.000 0.180 154 N C 1.486 176.871 175.510 -0.208 0.000 1.028 154 N CA 0.952 53.472 53.050 -0.883 0.000 0.893 154 N CB -0.036 38.120 38.487 -0.552 0.000 0.967 154 N HN 0.348 nan 8.380 nan 0.000 0.440 155 F N 1.331 121.195 119.950 -0.144 0.000 2.188 155 F HA 0.065 4.591 4.527 -0.002 0.000 0.289 155 F C 1.957 177.772 175.800 0.025 0.000 1.082 155 F CA 0.537 58.538 58.000 0.003 0.000 1.282 155 F CB -0.445 38.577 39.000 0.036 0.000 1.060 155 F HN -0.283 nan 8.300 nan 0.000 0.493 156 V N 0.870 120.699 119.914 -0.142 0.000 2.407 156 V HA -0.187 3.931 4.120 -0.003 0.000 0.248 156 V C 2.684 178.696 176.094 -0.136 0.000 1.055 156 V CA 1.917 64.093 62.300 -0.207 0.000 1.049 156 V CB -1.667 30.143 31.823 -0.021 0.000 0.662 156 V HN 0.581 nan 8.190 nan 0.000 0.455 157 G N -1.061 107.699 108.800 -0.067 0.000 2.484 157 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.218 157 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.218 157 G C 1.655 176.693 174.900 0.230 0.000 1.130 157 G CA 1.273 46.441 45.100 0.114 0.000 0.784 157 G HN 0.467 nan 8.290 nan 0.000 0.543 158 T N 0.174 114.824 114.554 0.160 0.000 2.937 158 T HA 0.023 4.371 4.350 -0.003 0.000 0.260 158 T C 2.539 177.254 174.700 0.024 0.000 1.051 158 T CA 0.612 62.814 62.100 0.170 0.000 1.141 158 T CB 0.014 68.994 68.868 0.187 0.000 0.879 158 T HN 0.030 nan 8.240 nan 0.000 0.459 159 V N 1.483 121.295 119.914 -0.170 0.000 2.237 159 V HA -0.156 3.962 4.120 -0.003 0.000 0.245 159 V C 2.632 178.692 176.094 -0.057 0.000 1.046 159 V CA 1.562 63.752 62.300 -0.183 0.000 1.007 159 V CB -0.567 31.052 31.823 -0.340 0.000 0.638 159 V HN 0.288 nan 8.190 nan 0.000 0.445 160 V N -0.031 119.862 119.914 -0.036 0.000 2.469 160 V HA -0.319 3.799 4.120 -0.003 0.000 0.251 160 V C 2.349 178.470 176.094 0.045 0.000 1.064 160 V CA 2.414 64.719 62.300 0.008 0.000 1.066 160 V CB -1.025 30.808 31.823 0.016 0.000 0.667 160 V HN 0.720 nan 8.190 nan 0.000 0.461 161 H N -0.507 118.556 119.070 -0.012 0.000 2.299 161 H HA -0.155 4.399 4.556 -0.003 0.000 0.302 161 H C 2.306 177.620 175.328 -0.023 0.000 1.078 161 H CA 1.976 58.017 56.048 -0.013 0.000 1.323 161 H CB 0.075 29.832 29.762 -0.009 0.000 1.381 161 H HN 0.329 nan 8.280 nan 0.000 0.498 162 L N 0.781 122.009 121.223 0.008 0.000 2.081 162 L HA -0.181 4.157 4.340 -0.003 0.000 0.212 162 L C 2.268 179.078 176.870 -0.100 0.000 1.080 162 L CA 1.153 55.958 54.840 -0.059 0.000 0.754 162 L CB -0.646 41.415 42.059 0.003 0.000 0.893 162 L HN 0.242 nan 8.230 nan 0.000 0.433 163 L N -1.729 119.452 121.223 -0.070 0.000 2.341 163 L HA -0.008 4.330 4.340 -0.003 0.000 0.214 163 L C 2.306 179.133 176.870 -0.072 0.000 1.115 163 L CA 1.667 56.474 54.840 -0.055 0.000 0.820 163 L CB -0.772 41.271 42.059 -0.027 0.000 0.944 163 L HN 0.565 nan 8.230 nan 0.000 0.452 164 T N -4.616 109.876 114.554 -0.103 0.000 3.111 164 T HA 0.026 4.374 4.350 -0.003 0.000 0.236 164 T C 1.717 176.325 174.700 -0.154 0.000 0.984 164 T CA 0.136 62.178 62.100 -0.097 0.000 1.195 164 T CB -0.029 68.806 68.868 -0.054 0.000 0.929 164 T HN 0.092 nan 8.240 nan 0.000 0.431 165 K N 1.013 121.237 120.400 -0.295 0.000 2.352 165 K HA 0.569 4.888 4.320 -0.003 0.000 0.194 165 K C 1.136 177.494 176.600 -0.403 0.000 1.038 165 K CA 0.258 56.332 56.287 -0.356 0.000 1.023 165 K CB 0.601 32.874 32.500 -0.378 0.000 0.840 165 K HN 0.656 nan 8.250 nan 0.000 0.519 166 G N 1.574 110.110 108.800 -0.440 0.000 2.362 166 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.517 166 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.517 166 G C -1.340 173.454 174.900 -0.176 0.000 1.256 166 G CA -0.651 44.309 45.100 -0.233 0.000 1.027 166 G HN 0.076 nan 8.290 nan 0.000 0.491 167 M N 2.917 122.498 119.600 -0.031 0.000 2.227 167 M HA 0.468 4.946 4.480 -0.003 0.000 0.349 167 M C -1.356 175.041 176.300 0.161 0.000 1.443 167 M CA -1.146 54.191 55.300 0.062 0.000 1.110 167 M CB 0.507 33.120 32.600 0.022 0.000 1.773 167 M HN 0.516 nan 8.290 nan 0.000 0.463 168 P HA 0.062 nan 4.420 nan 0.000 0.274 168 P C -1.111 176.200 177.300 0.018 0.000 1.237 168 P CA -0.274 62.875 63.100 0.082 0.000 0.793 168 P CB 0.513 32.149 31.700 -0.107 0.000 0.977 169 E N 1.585 121.769 120.200 -0.027 0.000 2.360 169 E HA 0.184 4.532 4.350 -0.003 0.000 0.269 169 E C -0.663 175.922 176.600 -0.025 0.000 1.022 169 E CA -0.277 56.109 56.400 -0.023 0.000 0.887 169 E CB 0.306 29.983 29.700 -0.038 0.000 0.990 169 E HN 0.349 nan 8.360 nan 0.000 0.426 170 L N 2.863 124.080 121.223 -0.010 0.000 2.313 170 L HA 0.350 4.689 4.340 -0.003 0.000 0.268 170 L C 0.203 177.065 176.870 -0.013 0.000 1.010 170 L CA -1.166 53.672 54.840 -0.003 0.000 0.814 170 L CB 1.338 43.399 42.059 0.003 0.000 1.304 170 L HN 0.673 nan 8.230 nan 0.000 0.441 171 D N -0.565 119.825 120.400 -0.017 0.000 2.478 171 D HA 0.154 4.792 4.640 -0.003 0.000 0.263 171 D C 0.287 176.564 176.300 -0.038 0.000 1.153 171 D CA -0.584 53.388 54.000 -0.047 0.000 1.038 171 D CB 0.838 41.587 40.800 -0.086 0.000 1.120 171 D HN 0.302 nan 8.370 nan 0.000 0.564 172 K N -1.356 119.014 120.400 -0.050 0.000 2.504 172 K HA -0.051 4.267 4.320 -0.003 0.000 0.195 172 K C 1.068 177.661 176.600 -0.011 0.000 1.036 172 K CA 0.815 57.085 56.287 -0.028 0.000 0.984 172 K CB 0.032 32.512 32.500 -0.033 0.000 0.788 172 K HN 0.281 nan 8.250 nan 0.000 0.488 173 Q N -0.961 118.829 119.800 -0.017 0.000 2.280 173 Q HA 0.162 4.501 4.340 -0.003 0.000 0.201 173 Q C 0.700 176.770 176.000 0.117 0.000 0.890 173 Q CA 0.444 56.269 55.803 0.037 0.000 0.947 173 Q CB 1.230 29.952 28.738 -0.026 0.000 1.081 173 Q HN 0.376 nan 8.270 nan 0.000 0.502 174 G N 0.667 109.493 108.800 0.044 0.000 2.159 174 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.256 174 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.256 174 G C -0.102 174.789 174.900 -0.015 0.000 0.977 174 G CA -0.105 45.009 45.100 0.024 0.000 0.652 174 G HN 0.266 nan 8.290 nan 0.000 0.531 175 R N 0.584 121.056 120.500 -0.046 0.000 2.428 175 R HA 0.480 4.819 4.340 -0.003 0.000 0.294 175 R C -2.685 173.661 176.300 0.077 0.000 1.000 175 R CA -2.102 53.939 56.100 -0.099 0.000 0.960 175 R CB 1.006 31.063 30.300 -0.405 0.000 1.076 175 R HN 0.015 nan 8.270 nan 0.000 0.475 176 P HA -0.070 nan 4.420 nan 0.000 0.260 176 P C 0.828 178.211 177.300 0.137 0.000 1.207 176 P CA 0.223 63.401 63.100 0.130 0.000 0.780 176 P CB 0.420 32.196 31.700 0.128 0.000 0.789 177 V N 4.824 124.753 119.914 0.025 0.000 2.660 177 V HA -0.297 3.822 4.120 -0.003 0.000 0.257 177 V C 2.176 178.220 176.094 -0.082 0.000 1.088 177 V CA 2.275 64.579 62.300 0.006 0.000 1.106 177 V CB -1.301 30.502 31.823 -0.033 0.000 0.686 177 V HN 0.604 nan 8.190 nan 0.000 0.481 178 M N -2.468 116.970 119.600 -0.269 0.000 2.374 178 M HA -0.066 4.412 4.480 -0.003 0.000 0.264 178 M C 1.750 177.788 176.300 -0.437 0.000 1.067 178 M CA 2.112 57.138 55.300 -0.457 0.000 1.103 178 M CB -0.419 31.720 32.600 -0.769 0.000 1.402 178 M HN 0.281 nan 8.290 nan 0.000 0.444 179 F N -0.745 119.130 119.950 -0.124 0.000 2.592 179 F HA 0.325 4.851 4.527 -0.002 0.000 0.280 179 F C 0.935 176.409 175.800 -0.543 0.000 1.083 179 F CA -0.250 57.528 58.000 -0.370 0.000 1.365 179 F CB -0.096 38.602 39.000 -0.502 0.000 1.100 179 F HN -0.066 nan 8.300 nan 0.000 0.633 180 F N -0.200 119.857 119.950 0.177 0.000 2.684 180 F HA 0.400 4.925 4.527 -0.003 0.000 0.298 180 F C 1.911 177.804 175.800 0.155 0.000 1.120 180 F CA -0.189 57.912 58.000 0.168 0.000 1.332 180 F CB -0.331 38.759 39.000 0.149 0.000 0.986 180 F HN -0.021 nan 8.300 nan 0.000 0.524 181 G N -0.083 108.832 108.800 0.191 0.000 2.623 181 G HA2 -0.002 3.957 3.960 -0.003 0.000 0.214 181 G HA3 -0.002 3.957 3.960 -0.003 0.000 0.214 181 G C 0.459 175.512 174.900 0.255 0.000 1.138 181 G CA 0.030 45.225 45.100 0.157 0.000 0.794 181 G HN 0.397 nan 8.290 nan 0.000 0.535 182 E N 0.391 120.733 120.200 0.236 0.000 2.336 182 E HA 0.440 4.788 4.350 -0.003 0.000 0.267 182 E C -0.764 175.831 176.600 -0.008 0.000 0.906 182 E CA -0.786 55.697 56.400 0.139 0.000 0.781 182 E CB 1.016 30.727 29.700 0.017 0.000 1.261 182 E HN 0.017 nan 8.360 nan 0.000 0.436 183 T N -1.680 112.736 114.554 -0.230 0.000 2.882 183 T HA 0.130 4.479 4.350 -0.003 0.000 0.287 183 T C 1.344 175.923 174.700 -0.202 0.000 1.014 183 T CA -0.637 61.213 62.100 -0.416 0.000 1.049 183 T CB 1.164 69.761 68.868 -0.450 0.000 1.001 183 T HN 0.293 nan 8.240 nan 0.000 0.525 184 V N 1.222 121.036 119.914 -0.166 0.000 2.392 184 V HA -0.159 3.960 4.120 -0.003 0.000 0.249 184 V C 2.499 178.556 176.094 -0.061 0.000 1.059 184 V CA 2.389 64.614 62.300 -0.125 0.000 1.051 184 V CB -1.374 30.430 31.823 -0.030 0.000 0.658 184 V HN 1.089 nan 8.190 nan 0.000 0.455 185 H N 0.573 119.568 119.070 -0.125 0.000 2.353 185 H HA -0.155 4.399 4.556 -0.003 0.000 0.300 185 H C 2.001 177.238 175.328 -0.151 0.000 1.090 185 H CA 1.966 57.935 56.048 -0.132 0.000 1.327 185 H CB -0.191 29.453 29.762 -0.197 0.000 1.383 185 H HN 0.365 nan 8.280 nan 0.000 0.508 186 D N -0.512 119.776 120.400 -0.186 0.000 2.263 186 D HA -0.110 4.528 4.640 -0.003 0.000 0.208 186 D C 0.878 177.057 176.300 -0.202 0.000 0.971 186 D CA 1.151 55.027 54.000 -0.207 0.000 0.867 186 D CB -0.198 40.535 40.800 -0.111 0.000 0.929 186 D HN 0.591 nan 8.370 nan 0.000 0.492 187 N N -1.096 117.487 118.700 -0.194 0.000 2.184 187 N HA 0.063 4.801 4.740 -0.003 0.000 0.206 187 N C -0.110 175.302 175.510 -0.164 0.000 1.151 187 N CA -0.272 52.667 53.050 -0.185 0.000 0.878 187 N CB 0.948 39.307 38.487 -0.214 0.000 1.014 187 N HN -0.034 nan 8.380 nan 0.000 0.512 188 C N 2.487 121.711 119.300 -0.127 0.000 2.634 188 C HA 0.133 4.591 4.460 -0.003 0.000 0.418 188 C C -0.878 174.142 174.990 0.051 0.000 1.373 188 C CA -1.398 57.660 59.018 0.066 0.000 1.756 188 C CB 0.498 28.312 27.740 0.123 0.000 2.589 188 C HN 0.362 nan 8.230 nan 0.000 0.602 189 P HA -0.035 nan 4.420 nan 0.000 0.226 189 P C 0.939 178.271 177.300 0.054 0.000 1.153 189 P CA 1.178 64.326 63.100 0.081 0.000 0.777 189 P CB -0.120 31.662 31.700 0.137 0.000 0.794 190 R N -0.658 119.916 120.500 0.123 0.000 2.313 190 R HA 0.177 4.515 4.340 -0.003 0.000 0.199 190 R C 1.942 178.296 176.300 0.089 0.000 0.958 190 R CA -0.119 56.076 56.100 0.157 0.000 1.047 190 R CB -0.563 29.890 30.300 0.255 0.000 0.955 190 R HN 0.241 nan 8.270 nan 0.000 0.481 191 L N 1.884 123.101 121.223 -0.010 0.000 2.191 191 L HA -0.222 4.116 4.340 -0.003 0.000 0.212 191 L C 2.392 179.261 176.870 -0.001 0.000 1.103 191 L CA 1.684 56.483 54.840 -0.069 0.000 0.769 191 L CB -0.290 41.640 42.059 -0.216 0.000 0.908 191 L HN 0.269 nan 8.230 nan 0.000 0.438 192 K N -1.369 118.970 120.400 -0.103 0.000 2.026 192 K HA -0.235 4.083 4.320 -0.003 0.000 0.208 192 K C 1.931 178.427 176.600 -0.173 0.000 1.048 192 K CA 1.353 57.540 56.287 -0.166 0.000 0.929 192 K CB -0.557 31.788 32.500 -0.258 0.000 0.713 192 K HN 0.288 nan 8.250 nan 0.000 0.439 193 H N -0.137 118.886 119.070 -0.078 0.000 2.352 193 H HA -0.122 4.433 4.556 -0.003 0.000 0.299 193 H C 2.003 177.137 175.328 -0.323 0.000 1.097 193 H CA 1.611 57.514 56.048 -0.241 0.000 1.311 193 H CB -0.511 29.123 29.762 -0.213 0.000 1.377 193 H HN 0.327 nan 8.280 nan 0.000 0.504 194 F N 1.743 121.563 119.950 -0.218 0.000 2.102 194 F HA -0.168 4.357 4.527 -0.003 0.000 0.298 194 F C 2.442 178.161 175.800 -0.137 0.000 1.105 194 F CA 1.573 59.416 58.000 -0.262 0.000 1.239 194 F CB 0.018 39.030 39.000 0.020 0.000 0.991 194 F HN 0.017 nan 8.300 nan 0.000 0.474 195 E N 0.081 120.379 120.200 0.163 0.000 2.110 195 E HA -0.114 4.234 4.350 -0.003 0.000 0.193 195 E C 2.025 178.582 176.600 -0.072 0.000 0.988 195 E CA 1.116 57.558 56.400 0.069 0.000 0.804 195 E CB -0.340 29.416 29.700 0.092 0.000 0.745 195 E HN 0.435 nan 8.360 nan 0.000 0.458 196 A N -0.341 122.410 122.820 -0.116 0.000 2.235 196 A HA 0.234 4.552 4.320 -0.003 0.000 0.208 196 A C 1.548 179.024 177.584 -0.180 0.000 1.172 196 A CA 0.802 52.760 52.037 -0.132 0.000 0.786 196 A CB -0.583 18.336 19.000 -0.136 0.000 0.804 196 A HN 0.313 nan 8.150 nan 0.000 0.479 197 G N -0.402 108.241 108.800 -0.261 0.000 2.256 197 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.272 197 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.272 197 G C -0.334 174.420 174.900 -0.244 0.000 1.076 197 G CA 0.359 45.369 45.100 -0.149 0.000 0.882 197 G HN 0.627 nan 8.290 nan 0.000 0.497 198 E N -0.619 119.192 120.200 -0.649 0.000 2.141 198 E HA 0.593 4.941 4.350 -0.003 0.000 0.259 198 E C -0.586 175.520 176.600 -0.823 0.000 0.883 198 E CA -0.562 55.399 56.400 -0.732 0.000 0.744 198 E CB 0.862 29.879 29.700 -1.138 0.000 1.150 198 E HN 0.241 nan 8.360 nan 0.000 0.420 199 F N 1.171 121.122 119.950 0.003 0.000 2.532 199 F HA 0.603 5.129 4.527 -0.003 0.000 0.321 199 F C 0.278 176.192 175.800 0.189 0.000 1.089 199 F CA -1.099 56.977 58.000 0.127 0.000 0.926 199 F CB 1.638 40.687 39.000 0.082 0.000 1.168 199 F HN 0.339 nan 8.300 nan 0.000 0.459 200 A N 0.595 123.594 122.820 0.299 0.000 2.301 200 A HA 0.565 4.883 4.320 -0.003 0.000 0.312 200 A C 0.542 178.150 177.584 0.041 0.000 1.182 200 A CA -0.071 52.033 52.037 0.112 0.000 0.826 200 A CB 0.335 19.349 19.000 0.024 0.000 1.134 200 A HN 0.917 nan 8.150 nan 0.000 0.501 201 T N -1.666 112.876 114.554 -0.020 0.000 3.044 201 T HA 0.407 4.755 4.350 -0.003 0.000 0.260 201 T C 0.391 175.000 174.700 -0.151 0.000 1.019 201 T CA 0.502 62.562 62.100 -0.065 0.000 0.921 201 T CB -0.496 68.361 68.868 -0.019 0.000 1.053 201 T HN 1.575 nan 8.240 nan 0.000 0.533 202 S N -0.648 114.935 115.700 -0.194 0.000 2.547 202 S HA 0.579 5.048 4.470 -0.003 0.000 0.270 202 S C -0.376 174.085 174.600 -0.231 0.000 1.150 202 S CA -0.793 57.268 58.200 -0.232 0.000 0.850 202 S CB 0.460 63.599 63.200 -0.101 0.000 1.118 202 S HN -0.108 nan 8.310 nan 0.000 0.461 203 F N 2.052 121.975 119.950 -0.045 0.000 2.234 203 F HA 0.227 4.753 4.527 -0.003 0.000 0.299 203 F C 2.436 178.206 175.800 -0.051 0.000 1.087 203 F CA 1.552 59.520 58.000 -0.053 0.000 1.340 203 F CB -0.448 38.506 39.000 -0.075 0.000 1.031 203 F HN 0.845 nan 8.300 nan 0.000 0.500 204 G N -0.994 107.870 108.800 0.105 0.000 3.189 204 G HA2 0.100 4.058 3.960 -0.003 0.000 0.225 204 G HA3 0.100 4.058 3.960 -0.003 0.000 0.225 204 G C 0.434 175.334 174.900 0.001 0.000 1.159 204 G CA 0.323 45.451 45.100 0.046 0.000 0.763 204 G HN 0.314 nan 8.290 nan 0.000 0.549 205 S N 0.249 115.936 115.700 -0.022 0.000 2.632 205 S HA 0.376 4.845 4.470 -0.003 0.000 0.267 205 S C -1.349 173.197 174.600 -0.089 0.000 1.276 205 S CA -1.052 57.117 58.200 -0.052 0.000 0.998 205 S CB 2.101 65.265 63.200 -0.061 0.000 0.953 205 S HN -0.097 nan 8.310 nan 0.000 0.547 206 P HA -0.057 nan 4.420 nan 0.000 0.219 206 P C 0.794 177.915 177.300 -0.299 0.000 1.146 206 P CA 1.157 64.164 63.100 -0.155 0.000 0.808 206 P CB -0.034 31.593 31.700 -0.121 0.000 0.779 207 E N -0.197 119.799 120.200 -0.341 0.000 2.107 207 E HA -0.058 4.290 4.350 -0.003 0.000 0.191 207 E C 2.177 178.467 176.600 -0.515 0.000 0.982 207 E CA 1.264 57.244 56.400 -0.700 0.000 0.809 207 E CB -1.093 28.408 29.700 -0.332 0.000 0.756 207 E HN 0.147 nan 8.360 nan 0.000 0.459 208 A N 1.579 124.265 122.820 -0.224 0.000 1.877 208 A HA -0.222 4.096 4.320 -0.003 0.000 0.216 208 A C 1.876 179.403 177.584 -0.095 0.000 1.186 208 A CA 1.520 53.502 52.037 -0.091 0.000 0.620 208 A CB -0.319 18.673 19.000 -0.014 0.000 0.822 208 A HN 0.054 nan 8.150 nan 0.000 0.443 209 K N -0.409 119.917 120.400 -0.124 0.000 2.209 209 K HA -0.101 4.217 4.320 -0.003 0.000 0.204 209 K C 1.544 178.064 176.600 -0.134 0.000 1.048 209 K CA 1.418 57.645 56.287 -0.100 0.000 0.940 209 K CB -0.113 32.332 32.500 -0.093 0.000 0.729 209 K HN 0.352 nan 8.250 nan 0.000 0.451 210 K N -0.315 119.927 120.400 -0.264 0.000 2.444 210 K HA 0.035 4.354 4.320 -0.003 0.000 0.193 210 K C 0.544 177.052 176.600 -0.154 0.000 1.024 210 K CA 0.404 56.530 56.287 -0.269 0.000 1.077 210 K CB 0.650 32.835 32.500 -0.525 0.000 0.833 210 K HN 0.307 nan 8.250 nan 0.000 0.517 211 G N 0.975 109.703 108.800 -0.119 0.000 2.212 211 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.255 211 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.255 211 G C -0.339 174.572 174.900 0.019 0.000 1.062 211 G CA -0.309 44.799 45.100 0.014 0.000 0.815 211 G HN 0.076 nan 8.290 nan 0.000 0.497 212 Y N -0.880 119.240 120.300 -0.301 0.000 2.260 212 Y HA 0.501 5.050 4.550 -0.003 0.000 0.339 212 Y C 1.784 177.632 175.900 -0.087 0.000 1.317 212 Y CA -1.461 56.392 58.100 -0.412 0.000 1.514 212 Y CB -0.054 38.230 38.460 -0.294 0.000 1.382 212 Y HN 0.487 nan 8.280 nan 0.000 0.581 213 C N 2.869 122.235 119.300 0.109 0.000 2.657 213 C HA 0.165 4.623 4.460 -0.003 0.000 0.420 213 C C 1.335 176.512 174.990 0.311 0.000 1.323 213 C CA -0.429 58.722 59.018 0.221 0.000 1.894 213 C CB -1.539 26.310 27.740 0.180 0.000 2.681 213 C HN 0.709 nan 8.230 nan 0.000 0.613 214 L N 5.387 126.790 121.223 0.301 0.000 2.628 214 L HA 0.098 4.436 4.340 -0.003 0.000 0.229 214 L C 1.557 178.569 176.870 0.238 0.000 1.137 214 L CA -0.013 54.955 54.840 0.212 0.000 0.909 214 L CB -0.866 41.279 42.059 0.143 0.000 1.137 214 L HN 0.875 nan 8.230 nan 0.000 0.470 215 Y N 2.035 122.534 120.300 0.333 0.000 2.102 215 Y HA -0.305 4.243 4.550 -0.003 0.000 0.280 215 Y C 2.509 178.491 175.900 0.136 0.000 1.178 215 Y CA 1.873 60.141 58.100 0.280 0.000 1.146 215 Y CB 0.206 38.964 38.460 0.496 0.000 0.968 215 Y HN 0.204 nan 8.280 nan 0.000 0.504 216 E N -0.040 120.212 120.200 0.087 0.000 2.268 216 E HA -0.102 4.246 4.350 -0.003 0.000 0.195 216 E C 1.732 178.268 176.600 -0.107 0.000 0.995 216 E CA 0.868 57.229 56.400 -0.065 0.000 0.836 216 E CB -0.273 29.424 29.700 -0.005 0.000 0.763 216 E HN 0.524 nan 8.360 nan 0.000 0.491 217 L N 0.078 121.248 121.223 -0.088 0.000 2.653 217 L HA 0.159 4.497 4.340 -0.003 0.000 0.232 217 L C 0.946 177.810 176.870 -0.011 0.000 1.169 217 L CA 0.229 55.006 54.840 -0.104 0.000 0.951 217 L CB -0.176 41.711 42.059 -0.287 0.000 1.181 217 L HN 0.182 nan 8.230 nan 0.000 0.460 218 G N -0.507 108.228 108.800 -0.109 0.000 2.136 218 G HA2 -0.310 3.649 3.960 -0.003 0.000 0.242 218 G HA3 -0.310 3.649 3.960 -0.003 0.000 0.242 218 G C 0.372 175.210 174.900 -0.103 0.000 0.989 218 G CA 0.041 45.068 45.100 -0.122 0.000 0.682 218 G HN 0.394 nan 8.290 nan 0.000 0.522 219 C N 1.090 120.342 119.300 -0.081 0.000 2.590 219 C HA 0.465 4.923 4.460 -0.003 0.000 0.411 219 C C 1.579 176.571 174.990 0.004 0.000 1.420 219 C CA 0.186 59.213 59.018 0.014 0.000 1.643 219 C CB 0.031 27.847 27.740 0.128 0.000 2.528 219 C HN 0.385 nan 8.230 nan 0.000 0.606 220 K N 4.324 124.717 120.400 -0.013 0.000 2.397 220 K HA 0.136 4.454 4.320 -0.003 0.000 0.202 220 K C 1.871 178.423 176.600 -0.080 0.000 1.022 220 K CA 0.665 56.909 56.287 -0.071 0.000 1.141 220 K CB -0.264 32.093 32.500 -0.238 0.000 0.857 220 K HN 0.994 nan 8.250 nan 0.000 0.514 221 G N 3.088 111.897 108.800 0.015 0.000 2.556 221 G HA2 -0.242 3.717 3.960 -0.003 0.000 0.220 221 G HA3 -0.242 3.717 3.960 -0.003 0.000 0.220 221 G C -1.049 173.835 174.900 -0.027 0.000 1.156 221 G CA 0.691 45.818 45.100 0.045 0.000 0.766 221 G HN 0.275 nan 8.290 nan 0.000 0.583 222 P HA 0.033 nan 4.420 nan 0.000 0.225 222 P C 0.896 178.121 177.300 -0.125 0.000 1.148 222 P CA 1.155 64.138 63.100 -0.196 0.000 0.779 222 P CB 0.174 31.702 31.700 -0.287 0.000 0.780 223 D N -2.500 117.840 120.400 -0.099 0.000 2.398 223 D HA 0.070 4.708 4.640 -0.003 0.000 0.210 223 D C 0.135 176.334 176.300 -0.169 0.000 1.094 223 D CA 0.630 54.587 54.000 -0.072 0.000 0.839 223 D CB 0.309 41.121 40.800 0.021 0.000 0.963 223 D HN 0.106 nan 8.370 nan 0.000 0.506 224 T N 0.566 114.971 114.554 -0.248 0.000 2.794 224 T HA 0.301 4.650 4.350 -0.003 0.000 0.280 224 T C -0.408 174.129 174.700 -0.272 0.000 0.987 224 T CA -0.401 61.584 62.100 -0.192 0.000 0.993 224 T CB 1.043 69.809 68.868 -0.169 0.000 0.939 224 T HN -0.122 nan 8.240 nan 0.000 0.449 225 Y N 3.547 123.890 120.300 0.072 0.000 2.404 225 Y HA 0.554 5.102 4.550 -0.002 0.000 0.344 225 Y C 0.806 176.843 175.900 0.228 0.000 0.970 225 Y CA -0.275 57.908 58.100 0.139 0.000 1.180 225 Y CB 0.660 39.236 38.460 0.194 0.000 1.138 225 Y HN 0.564 nan 8.280 nan 0.000 0.510 226 N N 1.331 120.120 118.700 0.148 0.000 3.355 226 N HA 0.086 4.824 4.740 -0.003 0.000 0.238 226 N C -1.136 174.273 175.510 -0.169 0.000 1.466 226 N CA -0.793 52.262 53.050 0.008 0.000 0.882 226 N CB 0.935 39.483 38.487 0.103 0.000 1.406 226 N HN 0.685 nan 8.380 nan 0.000 0.500 227 N N -0.845 117.682 118.700 -0.288 0.000 2.338 227 N HA 0.198 4.936 4.740 -0.003 0.000 0.251 227 N C 0.543 175.809 175.510 -0.406 0.000 1.199 227 N CA -0.444 52.416 53.050 -0.317 0.000 0.879 227 N CB -0.165 38.141 38.487 -0.302 0.000 1.159 227 N HN 0.287 nan 8.380 nan 0.000 0.514 228 C N 1.262 120.318 119.300 -0.407 0.000 2.376 228 C HA -0.090 4.368 4.460 -0.003 0.000 0.275 228 C C 0.040 174.520 174.990 -0.851 0.000 1.200 228 C CA 0.979 59.714 59.018 -0.473 0.000 1.756 228 C CB -1.331 26.334 27.740 -0.125 0.000 2.050 228 C HN 0.485 nan 8.230 nan 0.000 0.460 229 P HA -0.124 nan 4.420 nan 0.000 0.215 229 P C 0.988 177.910 177.300 -0.630 0.000 1.153 229 P CA 1.840 64.128 63.100 -1.353 0.000 0.853 229 P CB -0.192 30.879 31.700 -1.049 0.000 0.788 230 K N -0.791 119.339 120.400 -0.451 0.000 2.137 230 K HA 0.006 4.325 4.320 -0.003 0.000 0.202 230 K C 2.273 178.716 176.600 -0.262 0.000 1.052 230 K CA 0.836 56.953 56.287 -0.283 0.000 0.961 230 K CB -0.464 31.907 32.500 -0.215 0.000 0.741 230 K HN 0.012 nan 8.250 nan 0.000 0.452 231 Q N 0.558 120.162 119.800 -0.326 0.000 2.302 231 Q HA 0.232 4.570 4.340 -0.003 0.000 0.202 231 Q C 0.413 176.235 176.000 -0.297 0.000 0.936 231 Q CA 0.302 55.923 55.803 -0.303 0.000 0.886 231 Q CB 0.003 28.517 28.738 -0.374 0.000 0.986 231 Q HN 0.255 nan 8.270 nan 0.000 0.487 232 L N -1.177 119.842 121.223 -0.340 0.000 0.595 232 L HA -0.256 4.082 4.340 -0.003 0.000 0.356 232 L C -0.779 175.888 176.870 -0.338 0.000 0.981 232 L CA 0.176 54.917 54.840 -0.166 0.000 1.223 232 L CB -0.815 41.230 42.059 -0.023 0.000 0.042 232 L HN 0.062 nan 8.230 nan 0.000 0.093 233 F N -0.036 119.927 119.950 0.022 0.000 2.520 233 F HA 0.372 4.897 4.527 -0.002 0.000 0.322 233 F C 0.801 176.611 175.800 0.017 0.000 1.103 233 F CA -0.098 57.911 58.000 0.015 0.000 0.926 233 F CB 1.600 40.623 39.000 0.039 0.000 1.154 233 F HN 0.588 nan 8.300 nan 0.000 0.453 234 N N 1.038 119.838 118.700 0.166 0.000 2.708 234 N HA -0.281 4.457 4.740 -0.003 0.000 0.251 234 N C -0.213 175.335 175.510 0.064 0.000 1.123 234 N CA 0.792 53.904 53.050 0.103 0.000 0.739 234 N CB -1.043 37.513 38.487 0.116 0.000 1.113 234 N HN 0.611 nan 8.380 nan 0.000 0.561 235 Q N -3.300 116.519 119.800 0.032 0.000 2.481 235 Q HA -0.172 4.167 4.340 -0.003 0.000 0.258 235 Q C 0.512 176.537 176.000 0.042 0.000 0.961 235 Q CA 1.364 57.173 55.803 0.009 0.000 1.121 235 Q CB -1.860 26.881 28.738 0.006 0.000 1.503 235 Q HN 0.573 nan 8.270 nan 0.000 0.544 236 V N -2.377 117.585 119.914 0.081 0.000 3.294 236 V HA 0.322 4.440 4.120 -0.003 0.000 0.255 236 V C -0.021 176.154 176.094 0.136 0.000 1.528 236 V CA 0.772 63.128 62.300 0.094 0.000 1.086 236 V CB 0.934 32.804 31.823 0.078 0.000 0.906 236 V HN 0.400 nan 8.190 nan 0.000 0.433 237 N N -0.351 118.471 118.700 0.203 0.000 3.020 237 N HA 0.363 5.101 4.740 -0.003 0.000 0.248 237 N C -2.288 173.492 175.510 0.451 0.000 1.480 237 N CA -0.221 52.983 53.050 0.257 0.000 0.874 237 N CB 2.146 40.717 38.487 0.139 0.000 1.433 237 N HN 0.227 nan 8.380 nan 0.000 0.530 238 W N 0.019 121.403 121.300 0.141 0.000 3.137 238 W HA 0.463 5.121 4.660 -0.002 0.000 0.324 238 W C -2.552 174.010 176.519 0.072 0.000 1.253 238 W CA -1.185 56.274 57.345 0.189 0.000 1.183 238 W CB -0.498 29.106 29.460 0.241 0.000 1.424 238 W HN 0.331 nan 8.180 nan 0.000 0.566 239 P HA -0.271 nan 4.420 nan 0.000 0.217 239 P C 1.795 178.824 177.300 -0.451 0.000 1.162 239 P CA 2.716 65.692 63.100 -0.207 0.000 0.901 239 P CB 0.133 31.775 31.700 -0.097 0.000 0.793 240 V N -0.676 118.643 119.914 -0.991 0.000 2.515 240 V HA -0.240 3.878 4.120 -0.003 0.000 0.250 240 V C 2.662 178.325 176.094 -0.718 0.000 1.058 240 V CA 1.794 63.541 62.300 -0.921 0.000 1.064 240 V CB -1.203 29.970 31.823 -1.083 0.000 0.675 240 V HN 0.205 nan 8.190 nan 0.000 0.461 241 Q N 0.072 119.284 119.800 -0.979 0.000 2.167 241 Q HA -0.090 4.248 4.340 -0.003 0.000 0.202 241 Q C 1.881 177.755 176.000 -0.211 0.000 0.970 241 Q CA 1.499 57.055 55.803 -0.413 0.000 0.855 241 Q CB -0.157 28.425 28.738 -0.259 0.000 0.911 241 Q HN 0.637 nan 8.270 nan 0.000 0.438 242 A N -0.397 122.294 122.820 -0.216 0.000 2.327 242 A HA 0.329 4.648 4.320 -0.003 0.000 0.228 242 A C 1.170 178.718 177.584 -0.059 0.000 1.275 242 A CA 0.575 52.551 52.037 -0.101 0.000 0.875 242 A CB -0.558 18.389 19.000 -0.088 0.000 0.925 242 A HN 0.532 nan 8.150 nan 0.000 0.493 243 G N -0.611 108.146 108.800 -0.072 0.000 2.203 243 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.263 243 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.263 243 G C 0.076 175.035 174.900 0.098 0.000 1.012 243 G CA 0.619 45.727 45.100 0.013 0.000 0.749 243 G HN 0.840 nan 8.290 nan 0.000 0.512 244 H N 0.850 119.886 119.070 -0.057 0.000 2.469 244 H HA 0.491 5.045 4.556 -0.003 0.000 0.342 244 H C -2.299 173.022 175.328 -0.010 0.000 1.115 244 H CA -1.533 54.518 56.048 0.005 0.000 1.204 244 H CB 2.575 32.294 29.762 -0.072 0.000 1.492 244 H HN 0.160 nan 8.280 nan 0.000 0.499 245 P HA -0.044 nan 4.420 nan 0.000 0.272 245 P C 0.067 177.434 177.300 0.112 0.000 1.230 245 P CA -0.305 62.846 63.100 0.084 0.000 0.788 245 P CB 0.935 32.657 31.700 0.037 0.000 0.949 246 C N 3.985 123.313 119.300 0.046 0.000 2.632 246 C HA 0.228 4.687 4.460 -0.003 0.000 0.415 246 C C 1.961 176.894 174.990 -0.095 0.000 1.332 246 C CA -0.405 58.615 59.018 0.003 0.000 1.874 246 C CB -2.103 25.677 27.740 0.066 0.000 2.596 246 C HN 0.597 nan 8.230 nan 0.000 0.590 247 I N 4.337 124.771 120.570 -0.227 0.000 3.861 247 I HA 0.388 4.557 4.170 -0.003 0.000 0.329 247 I C 1.162 177.060 176.117 -0.366 0.000 1.321 247 I CA 0.488 61.599 61.300 -0.314 0.000 1.126 247 I CB -0.575 36.986 38.000 -0.732 0.000 1.018 247 I HN 0.951 nan 8.210 nan 0.000 0.407 248 A N 1.456 124.016 122.820 -0.434 0.000 2.791 248 A HA -0.271 4.047 4.320 -0.003 0.000 0.292 248 A C 1.524 178.596 177.584 -0.854 0.000 1.487 248 A CA 0.876 52.576 52.037 -0.562 0.000 0.760 248 A CB -2.608 15.869 19.000 -0.872 0.000 1.031 248 A HN 1.092 nan 8.150 nan 0.000 0.503 249 C N -0.647 118.038 119.300 -1.025 0.000 2.491 249 C HA 0.330 4.788 4.460 -0.003 0.000 0.277 249 C C 2.191 176.810 174.990 -0.619 0.000 1.455 249 C CA 1.099 59.209 59.018 -1.513 0.000 1.758 249 C CB -1.539 25.608 27.740 -0.989 0.000 1.745 249 C HN 1.790 nan 8.230 nan 0.000 0.558 250 S N -1.003 114.553 115.700 -0.240 0.000 2.568 250 S HA 0.298 4.767 4.470 -0.003 0.000 0.232 250 S C -0.123 174.564 174.600 0.146 0.000 0.975 250 S CA -0.179 58.060 58.200 0.065 0.000 0.949 250 S CB -0.266 63.063 63.200 0.215 0.000 0.829 250 S HN 0.647 nan 8.310 nan 0.000 0.479 251 E N 2.398 122.664 120.200 0.110 0.000 2.195 251 E HA 0.480 4.828 4.350 -0.003 0.000 0.271 251 E C -3.009 173.707 176.600 0.193 0.000 0.923 251 E CA -2.776 53.716 56.400 0.153 0.000 0.790 251 E CB 1.147 30.963 29.700 0.194 0.000 1.155 251 E HN 0.097 nan 8.360 nan 0.000 0.402 252 P HA -0.003 nan 4.420 nan 0.000 0.262 252 P C -0.483 176.858 177.300 0.068 0.000 1.182 252 P CA 0.507 63.422 63.100 -0.307 0.000 0.761 252 P CB 0.052 31.385 31.700 -0.612 0.000 0.795 253 N N 0.643 119.432 118.700 0.150 0.000 2.708 253 N HA -0.286 4.452 4.740 -0.003 0.000 0.251 253 N C 0.600 176.209 175.510 0.165 0.000 1.123 253 N CA 0.569 53.701 53.050 0.137 0.000 0.739 253 N CB -1.974 36.541 38.487 0.047 0.000 1.113 253 N HN 0.524 nan 8.380 nan 0.000 0.561 254 F N -1.246 118.801 119.950 0.162 0.000 2.147 254 F HA -0.185 4.340 4.527 -0.003 0.000 0.301 254 F C 1.908 177.788 175.800 0.135 0.000 1.084 254 F CA 1.110 59.248 58.000 0.231 0.000 1.268 254 F CB -0.803 38.237 39.000 0.067 0.000 1.009 254 F HN 0.157 nan 8.300 nan 0.000 0.486 255 W N 1.137 122.165 121.300 -0.454 0.000 2.350 255 W HA -0.163 4.495 4.660 -0.003 0.000 0.289 255 W C 2.018 178.419 176.519 -0.196 0.000 1.215 255 W CA 1.395 58.518 57.345 -0.371 0.000 1.236 255 W CB -0.334 28.877 29.460 -0.415 0.000 1.130 255 W HN 0.110 nan 8.180 nan 0.000 0.541 256 D N -1.602 118.827 120.400 0.048 0.000 2.525 256 D HA -0.023 4.615 4.640 -0.003 0.000 0.248 256 D C 1.997 178.235 176.300 -0.103 0.000 1.000 256 D CA 0.401 54.382 54.000 -0.031 0.000 0.923 256 D CB -0.715 40.076 40.800 -0.016 0.000 1.101 256 D HN -0.007 nan 8.370 nan 0.000 0.493 257 L N 0.065 121.219 121.223 -0.116 0.000 2.141 257 L HA -0.113 4.226 4.340 -0.003 0.000 0.209 257 L C 1.058 177.651 176.870 -0.462 0.000 1.094 257 L CA 1.754 56.404 54.840 -0.317 0.000 0.763 257 L CB -0.304 41.508 42.059 -0.411 0.000 0.908 257 L HN 0.008 nan 8.230 nan 0.000 0.437 258 Y N -1.553 118.742 120.300 -0.009 0.000 2.531 258 Y HA 0.356 4.904 4.550 -0.003 0.000 0.249 258 Y C 1.012 176.763 175.900 -0.249 0.000 1.168 258 Y CA -0.223 57.876 58.100 -0.000 0.000 1.226 258 Y CB -0.149 38.427 38.460 0.193 0.000 1.177 258 Y HN 0.139 nan 8.280 nan 0.000 0.527 259 S N -0.076 115.374 115.700 -0.417 0.000 2.593 259 S HA 0.615 5.083 4.470 -0.003 0.000 0.297 259 S C -2.885 171.508 174.600 -0.344 0.000 1.112 259 S CA -1.791 55.882 58.200 -0.880 0.000 1.043 259 S CB 1.480 64.009 63.200 -1.118 0.000 1.054 259 S HN -0.111 nan 8.310 nan 0.000 0.516 260 P HA 0.210 nan 4.420 nan 0.000 0.271 260 P C 0.012 177.248 177.300 -0.107 0.000 1.233 260 P CA -0.354 62.643 63.100 -0.171 0.000 0.764 260 P CB -0.041 31.652 31.700 -0.013 0.000 0.825 261 F N 0.832 120.791 119.950 0.015 0.000 2.202 261 F HA -0.118 4.407 4.527 -0.003 0.000 0.301 261 F C 1.400 177.029 175.800 -0.284 0.000 1.082 261 F CA 1.381 59.286 58.000 -0.158 0.000 1.313 261 F CB -1.024 37.816 39.000 -0.267 0.000 1.024 261 F HN 0.380 nan 8.300 nan 0.000 0.495 262 Y N -0.477 119.960 120.300 0.228 0.000 2.645 262 Y HA 0.277 4.825 4.550 -0.003 0.000 0.307 262 Y C 0.596 176.516 175.900 0.034 0.000 1.151 262 Y CA -0.427 57.751 58.100 0.130 0.000 1.291 262 Y CB -0.232 38.323 38.460 0.159 0.000 1.135 262 Y HN -0.113 nan 8.280 nan 0.000 0.523 263 S N -0.405 115.354 115.700 0.098 0.000 2.548 263 S HA 0.854 5.323 4.470 -0.003 0.000 0.276 263 S C -0.217 174.353 174.600 -0.050 0.000 1.129 263 S CA -0.770 57.440 58.200 0.016 0.000 0.931 263 S CB 1.551 64.771 63.200 0.034 0.000 1.068 263 S HN 0.224 nan 8.310 nan 0.000 0.480 264 A N 0.000 122.741 122.820 -0.132 0.000 2.254 264 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 264 A CA 0.000 51.909 52.037 -0.213 0.000 0.836 264 A CB 0.000 18.777 19.000 -0.371 0.000 0.831 264 A HN 0.000 nan 8.150 nan 0.000 0.486