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_I 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 4.247 4.320 -0.000 0.000 0.227 5 K C 0.158 176.777 176.600 0.031 0.000 1.046 5 K CA 1.709 58.013 56.287 0.027 0.000 1.013 5 K CB -0.417 32.098 32.500 0.025 0.000 0.741 5 K HN 0.344 nan 8.250 nan 0.000 0.446 6 R N 1.754 122.276 120.500 0.036 0.000 2.543 6 R HA 0.120 4.460 4.340 -0.000 0.000 0.277 6 R C -2.040 174.292 176.300 0.053 0.000 1.074 6 R CA -1.331 54.794 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 -0.650 176.706 177.300 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 2.031 117.805 115.700 0.123 0.000 2.499 8 S HA 0.390 4.860 4.470 -0.000 0.000 0.279 8 S C -0.418 174.317 174.600 0.225 0.000 1.219 8 S CA -0.547 57.752 58.200 0.163 0.000 1.062 8 S CB 0.017 63.321 63.200 0.172 0.000 0.978 8 S HN 0.230 nan 8.310 nan 0.000 0.489 9 V N 5.501 125.547 119.914 0.221 0.000 2.588 9 V HA 0.542 4.662 4.120 -0.000 0.000 0.304 9 V C -0.610 175.651 176.094 0.278 0.000 1.042 9 V CA -0.750 61.712 62.300 0.270 0.000 0.877 9 V CB 1.882 33.862 31.823 0.262 0.000 0.996 9 V HN 0.695 nan 8.190 nan 0.000 0.425 10 V N 4.852 124.951 119.914 0.309 0.000 2.378 10 V HA 0.402 4.522 4.120 -0.000 0.000 0.288 10 V C -1.278 175.011 176.094 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 33.455 31.823 -0.002 0.000 0.994 10 V HN 0.771 nan 8.190 nan 0.000 0.431 11 Y N 6.145 126.578 120.300 0.220 0.000 2.369 11 Y HA 0.606 5.156 4.550 0.000 0.000 0.337 11 Y C -0.309 175.680 175.900 0.149 0.000 0.961 11 Y CA -0.817 57.341 58.100 0.098 0.000 1.186 11 Y CB 1.112 39.544 38.460 -0.046 0.000 1.139 11 Y HN 0.487 nan 8.280 nan 0.000 0.494 12 L N 6.015 127.402 121.223 0.275 0.000 2.307 12 L HA 0.407 4.747 4.340 -0.000 0.000 0.282 12 L C -0.315 176.712 176.870 0.263 0.000 1.051 12 L CA -0.594 54.430 54.840 0.307 0.000 0.804 12 L CB 1.005 43.159 42.059 0.158 0.000 1.197 12 L HN 0.550 nan 8.230 nan 0.000 0.431 13 H N 3.210 122.365 119.070 0.142 0.000 2.551 13 H HA 0.347 4.903 4.556 -0.000 0.000 0.321 13 H C -0.534 174.843 175.328 0.083 0.000 1.028 13 H CA -0.651 55.459 56.048 0.103 0.000 1.215 13 H CB 1.586 31.390 29.762 0.069 0.000 1.414 13 H HN 0.656 nan 8.280 nan 0.000 0.480 14 N N 1.239 120.025 118.700 0.143 0.000 2.929 14 N HA 0.213 4.953 4.740 -0.000 0.000 0.301 14 N C 0.125 175.691 175.510 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 1.221 124.080 122.820 0.066 0.000 2.807 15 A HA 0.337 4.657 4.320 -0.000 0.000 0.307 15 A C -0.446 177.157 177.584 0.032 0.000 1.532 15 A CA -0.008 52.056 52.037 0.045 0.000 1.215 15 A CB -0.886 18.128 19.000 0.023 0.000 1.127 15 A HN 0.558 nan 8.150 nan 0.000 0.543 16 E N 0.024 120.253 120.200 0.048 0.000 2.445 16 E HA 0.513 4.863 4.350 -0.000 0.000 0.273 16 E C 0.256 176.888 176.600 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 0.519 nan 8.360 nan 0.000 0.453 17 C N -1.553 117.779 119.300 0.054 0.000 3.230 17 C HA 0.414 4.874 4.460 -0.000 0.000 0.300 17 C C 0.719 175.749 174.990 0.067 0.000 1.292 17 C CA 0.564 59.613 59.018 0.051 0.000 1.707 17 C CB -0.960 26.807 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 0.085 0.000 5.658 18 T HA -0.147 4.203 4.350 -0.000 0.000 0.271 18 T C 1.048 175.791 174.700 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 66.906 68.868 0.123 0.000 0.929 18 T HN 0.906 nan 8.240 nan 0.000 1.134 19 G N -0.732 108.104 108.800 0.059 0.000 2.572 19 G HA2 0.001 3.961 3.960 -0.000 0.000 0.216 19 G HA3 0.001 3.961 3.960 -0.000 0.000 0.216 19 G C 1.629 176.555 174.900 0.043 0.000 1.133 19 G CA 1.138 46.267 45.100 0.049 0.000 0.791 19 G HN 0.684 nan 8.290 nan 0.000 0.538 20 C N 0.621 119.941 119.300 0.034 0.000 2.486 20 C HA 0.039 4.499 4.460 -0.000 0.000 0.279 20 C C 3.301 178.292 174.990 0.002 0.000 1.302 20 C CA 1.251 60.271 59.018 0.003 0.000 1.720 20 C CB -0.555 27.169 27.740 -0.028 0.000 2.030 20 C HN 0.441 nan 8.230 nan 0.000 0.490 21 S N 0.795 116.513 115.700 0.030 0.000 2.355 21 S HA -0.144 4.326 4.470 -0.000 0.000 0.222 21 S C 1.721 176.340 174.600 0.031 0.000 1.031 21 S CA 1.046 59.270 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 4.220 4.350 -0.000 0.000 0.195 22 E C 2.453 179.074 176.600 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 0.528 116.253 115.700 0.041 0.000 2.399 23 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 23 S C 2.225 176.862 174.600 0.062 0.000 1.022 23 S CA 1.243 59.479 58.200 0.061 0.000 0.983 23 S CB -0.448 62.797 63.200 0.074 0.000 0.803 23 S HN 0.053 nan 8.310 nan 0.000 0.480 24 V N 1.602 121.546 119.914 0.049 0.000 2.295 24 V HA -0.084 4.036 4.120 -0.000 0.000 0.246 24 V C 2.485 178.629 176.094 0.083 0.000 1.049 24 V CA 1.448 63.801 62.300 0.089 0.000 1.024 24 V CB -0.906 30.983 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 4.250 4.340 -0.000 0.000 0.220 25 L C 2.337 179.239 176.870 0.053 0.000 1.130 25 L CA 1.598 56.462 54.840 0.039 0.000 0.791 25 L CB -0.958 41.110 42.059 0.015 0.000 0.918 25 L HN 0.290 nan 8.230 nan 0.000 0.444 26 R N -1.560 118.970 120.500 0.050 0.000 2.276 26 R HA 0.108 4.448 4.340 -0.000 0.000 0.196 26 R C 0.903 177.203 176.300 -0.000 0.000 0.961 26 R CA 0.033 56.158 56.100 0.043 0.000 1.024 26 R CB -0.983 29.352 30.300 0.057 0.000 0.940 26 R HN 0.243 nan 8.270 nan 0.000 0.480 27 T N 0.977 115.526 114.554 -0.008 0.000 2.939 27 T HA 0.077 4.427 4.350 -0.000 0.000 0.312 27 T C -0.224 174.323 174.700 -0.256 0.000 1.064 27 T CA 0.332 62.385 62.100 -0.078 0.000 1.136 27 T CB 0.377 69.242 68.868 -0.004 0.000 1.035 27 T HN -0.151 nan 8.240 nan 0.000 0.538 28 V N 5.072 124.749 119.914 -0.396 0.000 2.760 28 V HA 0.314 4.434 4.120 -0.000 0.000 0.309 28 V C -0.915 174.838 176.094 -0.569 0.000 1.077 28 V CA -0.839 60.955 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 3.404 123.436 120.400 -0.613 0.000 3.003 29 D HA -0.116 4.524 4.640 -0.000 0.000 0.223 29 D C -2.060 174.173 176.300 -0.112 0.000 1.204 29 D CA 0.498 54.397 54.000 -0.169 0.000 0.828 29 D CB -0.635 40.107 40.800 -0.097 0.000 0.918 29 D HN 0.457 nan 8.370 nan 0.000 0.401 30 P HA 0.301 nan 4.420 nan 0.000 0.284 30 P C -0.178 177.066 177.300 -0.092 0.000 1.258 30 P CA -0.522 62.566 63.100 -0.021 0.000 0.824 30 P CB 0.757 32.479 31.700 0.037 0.000 1.038 31 Y N -0.222 120.091 120.300 0.021 0.000 2.299 31 Y HA 0.003 4.553 4.550 0.000 0.000 0.335 31 Y C 2.140 178.057 175.900 0.029 0.000 1.287 31 Y CA -0.005 58.109 58.100 0.022 0.000 1.424 31 Y CB 0.322 38.791 38.460 0.015 0.000 1.326 31 Y HN 0.070 nan 8.280 nan 0.000 0.567 32 V N 1.817 121.835 119.914 0.172 0.000 2.594 32 V HA -0.255 3.865 4.120 -0.000 0.000 0.253 32 V C 1.552 177.703 176.094 0.095 0.000 1.069 32 V CA 2.486 64.853 62.300 0.110 0.000 1.082 32 V CB -0.569 31.303 31.823 0.081 0.000 0.680 32 V HN 0.987 nan 8.190 nan 0.000 0.469 33 D N -0.525 119.938 120.400 0.105 0.000 2.097 33 D HA -0.258 4.382 4.640 -0.000 0.000 0.197 33 D C 1.728 178.070 176.300 0.071 0.000 0.984 33 D CA 1.652 55.693 54.000 0.068 0.000 0.826 33 D CB -0.419 40.409 40.800 0.047 0.000 0.973 33 D HN 0.650 nan 8.370 nan 0.000 0.460 34 E N 0.574 120.832 120.200 0.098 0.000 2.077 34 E HA -0.125 4.225 4.350 -0.000 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 29.604 29.700 0.109 0.000 0.746 34 E HN 0.140 nan 8.360 nan 0.000 0.452 35 L N 1.014 122.285 121.223 0.080 0.000 1.955 35 L HA -0.188 4.152 4.340 -0.000 0.000 0.213 35 L C 2.153 179.067 176.870 0.074 0.000 1.072 35 L CA 1.647 56.532 54.840 0.075 0.000 0.755 35 L CB -0.395 41.717 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 3.926 4.170 -0.000 0.000 0.251 36 I C 2.061 178.210 176.117 0.053 0.000 1.133 36 I CA 1.451 62.790 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 -1.134 120.118 121.223 0.048 0.000 2.638 37 L HA 0.162 4.502 4.340 -0.000 0.000 0.232 37 L C 0.913 177.806 176.870 0.039 0.000 1.099 37 L CA 0.220 55.084 54.840 0.039 0.000 0.883 37 L CB 0.107 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 -1.574 118.852 120.400 0.043 0.000 2.348 38 D HA 0.076 4.715 4.640 -0.000 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 0.835 41.657 40.800 0.037 0.000 1.465 38 D HN -0.025 nan 8.370 nan 0.000 0.515 39 V N 1.604 121.545 119.914 0.045 0.000 2.672 39 V HA 0.230 4.350 4.120 -0.000 0.000 0.242 39 V C 1.276 177.397 176.094 0.046 0.000 1.059 39 V CA 0.534 62.858 62.300 0.040 0.000 1.081 39 V CB 0.221 32.066 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 0.060 0.000 3.343 40 I HA 0.718 4.888 4.170 -0.000 0.000 0.315 40 I C -0.595 175.571 176.117 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 40.263 38.000 0.096 0.000 1.287 40 I HN -0.135 nan 8.210 nan 0.000 0.472 41 S N 2.305 118.062 115.700 0.095 0.000 2.566 41 S HA 0.477 4.947 4.470 -0.000 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 5.185 124.862 119.600 0.127 0.000 2.557 42 M HA 0.306 4.786 4.480 -0.000 0.000 0.328 42 M C 0.179 176.569 176.300 0.149 0.000 1.423 42 M CA -0.068 55.332 55.300 0.166 0.000 1.418 42 M CB -0.274 32.415 32.600 0.149 0.000 1.381 42 M HN 0.496 nan 8.290 nan 0.000 0.467 43 D N 2.640 123.138 120.400 0.164 0.000 2.194 43 D HA -0.070 4.570 4.640 -0.000 0.000 0.204 43 D C -0.623 175.806 176.300 0.215 0.000 0.964 43 D CA 1.289 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 0.234 120.595 120.300 0.102 0.000 2.361 44 Y HA 0.361 4.911 4.550 -0.000 0.000 0.328 44 Y C -1.441 174.574 175.900 0.191 0.000 1.044 44 Y CA -0.852 57.310 58.100 0.104 0.000 1.085 44 Y CB 1.105 39.597 38.460 0.053 0.000 1.194 44 Y HN -0.124 nan 8.280 nan 0.000 0.438 45 H N 5.498 124.293 119.070 -0.458 0.000 3.243 45 H HA 0.211 4.767 4.556 0.000 0.000 0.330 45 H C 0.194 175.214 175.328 -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 1.489 121.391 120.200 -0.496 0.000 2.187 46 E HA -0.151 4.199 4.350 -0.000 0.000 0.199 46 E C 1.080 177.527 176.600 -0.254 0.000 1.004 46 E CA 2.266 58.407 56.400 -0.433 0.000 0.813 46 E CB 0.505 29.913 29.700 -0.486 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 4.311 4.350 -0.000 0.000 0.266 47 T C 1.110 175.711 174.700 -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 -0.254 120.841 121.223 -0.213 0.000 2.858 48 L HA 0.481 4.821 4.340 -0.000 0.000 0.251 48 L C 0.464 177.254 176.870 -0.134 0.000 1.149 48 L CA 0.108 54.825 54.840 -0.205 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 -0.724 118.801 119.600 -0.124 0.000 2.245 49 M HA 0.080 4.560 4.480 -0.000 0.000 0.344 49 M C 1.585 177.850 176.300 -0.060 0.000 1.170 49 M CA 0.197 55.444 55.300 -0.087 0.000 1.135 49 M CB 1.266 33.803 32.600 -0.106 0.000 1.574 49 M HN 0.173 nan 8.290 nan 0.000 0.452 50 A N 3.659 126.457 122.820 -0.036 0.000 1.854 50 A HA 0.139 4.459 4.320 -0.000 0.000 0.214 50 A C 1.178 178.752 177.584 -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 18.094 19.000 -0.014 0.000 0.832 50 A HN 0.895 nan 8.150 nan 0.000 0.442 51 G N -1.871 106.925 108.800 -0.005 0.000 2.616 51 G HA2 0.561 4.521 3.960 -0.000 0.000 0.268 51 G HA3 0.561 4.521 3.960 -0.000 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 1.096 nan 8.290 nan 0.000 0.523 52 A N -1.739 121.080 122.820 -0.001 0.000 2.552 52 A HA 0.952 5.272 4.320 -0.000 0.000 0.288 52 A C 0.786 178.358 177.584 -0.020 0.000 1.193 52 A CA 0.548 52.576 52.037 -0.016 0.000 0.713 52 A CB 0.721 19.705 19.000 -0.027 0.000 1.305 52 A HN 2.605 nan 8.150 nan 0.000 0.424 53 G N -0.084 108.680 108.800 -0.060 0.000 2.614 53 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.303 53 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.303 53 G C 0.783 175.599 174.900 -0.141 0.000 1.270 53 G CA 0.822 45.822 45.100 -0.167 0.000 0.988 53 G HN 1.274 nan 8.290 nan 0.000 0.551 54 H N 0.706 119.790 119.070 0.023 0.000 2.489 54 H HA 0.037 4.593 4.556 -0.000 0.000 0.293 54 H C 2.976 178.318 175.328 0.024 0.000 1.066 54 H CA 2.043 58.100 56.048 0.016 0.000 1.305 54 H CB -0.771 28.991 29.762 -0.000 0.000 1.386 54 H HN 0.718 nan 8.280 nan 0.000 0.551 55 A N 1.209 124.099 122.820 0.116 0.000 1.933 55 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 55 A C 2.780 180.422 177.584 0.097 0.000 1.175 55 A CA 1.992 54.082 52.037 0.088 0.000 0.628 55 A CB -0.858 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 -2.840 117.142 119.914 0.113 0.000 2.488 56 V HA -0.081 4.038 4.120 -0.000 0.000 0.246 56 V C 1.893 178.120 176.094 0.222 0.000 1.046 56 V CA 1.969 64.386 62.300 0.196 0.000 1.053 56 V CB -0.762 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 4.213 4.350 -0.000 0.000 0.194 57 E C 2.161 178.787 176.600 0.043 0.000 0.989 57 E CA 1.456 57.894 56.400 0.063 0.000 0.824 57 E CB -0.137 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 -0.045 4.305 4.350 -0.000 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 1.010 123.876 122.820 0.076 0.000 1.873 59 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 59 A C 2.148 179.740 177.584 0.014 0.000 1.186 59 A CA 1.049 53.132 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 4.155 4.340 -0.000 0.000 0.208 60 L C 2.352 179.102 176.870 -0.202 0.000 1.073 60 L CA 2.945 57.580 54.840 -0.341 0.000 0.745 60 L CB -0.927 40.609 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 4.394 4.556 -0.000 0.000 0.298 61 H C 1.956 177.221 175.328 -0.105 0.000 1.103 61 H CA 2.206 58.178 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 -0.149 120.049 120.200 -0.004 0.000 2.170 62 E HA 0.010 4.360 4.350 -0.000 0.000 0.191 62 E C 2.422 178.956 176.600 -0.110 0.000 0.981 62 E CA 0.742 57.118 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 2.196 124.929 122.820 -0.144 0.000 1.933 63 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 63 A C 2.257 179.601 177.584 -0.399 0.000 1.175 63 A CA 1.260 53.171 52.037 -0.209 0.000 0.628 63 A CB -0.871 18.011 19.000 -0.197 0.000 0.814 63 A HN 0.391 nan 8.150 nan 0.000 0.444 64 I N -3.293 116.977 120.570 -0.500 0.000 3.176 64 I HA -0.058 4.112 4.170 -0.000 0.000 0.275 64 I C 1.468 177.507 176.117 -0.130 0.000 1.298 64 I CA 1.332 62.294 61.300 -0.564 0.000 1.445 64 I CB -0.208 37.508 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 -0.133 0.000 2.366 65 K HA 0.167 4.487 4.320 -0.000 0.000 0.198 65 K C 1.344 177.969 176.600 0.042 0.000 1.044 65 K CA 0.670 56.927 56.287 -0.049 0.000 0.973 65 K CB 0.081 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 0.557 109.410 108.800 0.089 0.000 2.736 66 G HA2 0.074 4.034 3.960 -0.000 0.000 0.229 66 G HA3 0.074 4.034 3.960 -0.000 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 0.082 120.611 120.400 0.214 0.000 2.380 67 D HA 0.518 5.158 4.640 -0.000 0.000 0.230 67 D C -0.621 175.823 176.300 0.240 0.000 1.154 67 D CA 0.009 54.098 54.000 0.148 0.000 0.859 67 D CB 0.381 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 0.942 120.896 119.950 0.008 0.000 2.685 68 F HA 0.700 5.227 4.527 -0.000 0.000 0.315 68 F C -1.627 174.183 175.800 0.017 0.000 1.126 68 F CA -1.283 56.729 58.000 0.020 0.000 0.950 68 F CB 0.614 39.632 39.000 0.029 0.000 1.360 68 F HN -0.052 nan 8.300 nan 0.000 0.469 69 V N 1.673 121.636 119.914 0.081 0.000 2.472 69 V HA 0.414 4.534 4.120 -0.000 0.000 0.290 69 V C -0.540 175.675 176.094 0.202 0.000 1.037 69 V CA -0.750 61.551 62.300 0.002 0.000 0.908 69 V CB 1.362 33.209 31.823 0.040 0.000 0.985 69 V HN 1.087 nan 8.190 nan 0.000 0.454 70 C N 6.136 125.488 119.300 0.086 0.000 2.303 70 C HA 0.749 5.209 4.460 -0.000 0.000 0.326 70 C C -0.171 174.854 174.990 0.057 0.000 1.285 70 C CA -0.285 58.842 59.018 0.182 0.000 1.675 70 C CB 0.252 28.093 27.740 0.168 0.000 2.289 70 C HN 0.697 nan 8.230 nan 0.000 0.512 71 V N 8.326 128.239 119.914 -0.002 0.000 2.357 71 V HA 0.449 4.569 4.120 -0.000 0.000 0.284 71 V C -0.008 175.876 176.094 -0.350 0.000 1.018 71 V CA -0.199 61.971 62.300 -0.215 0.000 0.841 71 V CB 1.221 32.792 31.823 -0.420 0.000 0.991 71 V HN 0.745 nan 8.190 nan 0.000 0.437 72 I N 4.386 124.795 120.570 -0.269 0.000 2.355 72 I HA 0.449 4.619 4.170 -0.000 0.000 0.288 72 I C 0.069 176.029 176.117 -0.261 0.000 0.999 72 I CA -0.287 60.888 61.300 -0.209 0.000 1.163 72 I CB 1.694 39.638 38.000 -0.092 0.000 1.316 72 I HN 0.674 nan 8.210 nan 0.000 0.454 73 E N 5.764 125.805 120.200 -0.265 0.000 2.179 73 E HA 0.648 4.998 4.350 -0.000 0.000 0.275 73 E C -0.140 176.407 176.600 -0.089 0.000 0.945 73 E CA -0.352 55.928 56.400 -0.198 0.000 0.792 73 E CB 1.678 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 1.820 110.592 108.800 -0.047 0.000 2.662 74 G HA2 0.055 4.015 3.960 -0.000 0.000 0.686 74 G HA3 0.055 4.015 3.960 -0.000 0.000 0.686 74 G C -0.019 174.882 174.900 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 -1.149 107.660 108.800 0.014 0.000 2.528 75 G HA2 0.682 4.642 3.960 -0.000 0.000 0.289 75 G HA3 0.682 4.642 3.960 -0.000 0.000 0.289 75 G C 0.069 174.990 174.900 0.034 0.000 1.192 75 G CA -0.844 44.266 45.100 0.018 0.000 0.921 75 G HN 0.989 nan 8.290 nan 0.000 0.512 76 I N 1.525 122.126 120.570 0.051 0.000 2.330 76 I HA 0.239 4.409 4.170 -0.000 0.000 0.289 76 I C -2.275 173.889 176.117 0.078 0.000 1.001 76 I CA -2.018 59.337 61.300 0.091 0.000 1.193 76 I CB 2.370 40.459 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 -0.020 177.327 177.300 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 0.113 0.000 0.871 78 M N 1.224 120.836 119.600 0.020 0.000 2.268 78 M HA 0.203 4.683 4.480 -0.000 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 33.570 32.600 -0.074 0.000 1.773 78 M HN 0.393 nan 8.290 nan 0.000 0.613 79 G N 0.053 108.878 108.800 0.042 0.000 2.476 79 G HA2 0.215 4.175 3.960 -0.000 0.000 0.269 79 G HA3 0.215 4.175 3.960 -0.000 0.000 0.269 79 G C 0.217 175.196 174.900 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 -0.181 4.459 4.640 -0.000 0.000 0.229 80 D C 1.532 177.803 176.300 -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 -1.991 106.770 108.800 -0.065 0.000 2.201 81 G HA2 0.043 4.003 3.960 -0.000 0.000 0.212 81 G HA3 0.043 4.003 3.960 -0.000 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 3.823 3.960 -0.000 0.000 0.237 82 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.237 82 G C 0.778 175.634 174.900 -0.074 0.000 1.002 82 G CA 1.256 46.333 45.100 -0.038 0.000 0.702 82 G HN 2.140 nan 8.290 nan 0.000 0.515 83 Y N -2.765 117.474 120.300 -0.103 0.000 2.583 83 Y HA 0.363 4.913 4.550 -0.000 0.000 0.293 83 Y C 2.044 177.864 175.900 -0.133 0.000 1.157 83 Y CA -0.535 57.475 58.100 -0.150 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 0.167 4.827 4.660 -0.000 0.000 0.279 84 W C 1.178 177.736 176.519 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 -0.097 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 4.550 3.960 -0.000 0.000 0.291 85 G HA3 0.590 4.550 3.960 -0.000 0.000 0.291 85 G C -1.075 173.914 174.900 0.149 0.000 1.456 85 G CA -0.716 44.497 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 4.978 4.320 -0.000 0.000 0.251 86 K C -1.281 175.370 176.600 0.085 0.000 0.933 86 K CA -0.878 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 1.526 121.486 119.914 0.078 0.000 2.482 87 V HA 0.387 4.507 4.120 -0.000 0.000 0.295 87 V C 0.775 176.901 176.094 0.054 0.000 1.026 87 V CA -0.028 62.314 62.300 0.070 0.000 0.856 87 V CB 1.089 32.967 31.823 0.092 0.000 1.001 87 V HN 1.119 nan 8.190 nan 0.000 0.424 88 G N 3.539 112.360 108.800 0.035 0.000 2.184 88 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.264 88 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.264 88 G C 1.197 176.118 174.900 0.035 0.000 0.975 88 G CA 0.793 45.908 45.100 0.024 0.000 0.642 88 G HN 2.292 nan 8.290 nan 0.000 0.536 89 G N -1.443 107.380 108.800 0.040 0.000 2.213 89 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.226 89 G HA3 -0.201 3.759 3.960 -0.000 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 0.381 4.721 4.340 -0.000 0.000 0.308 90 R C -0.271 176.078 176.300 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 2.805 121.565 118.700 0.099 0.000 2.454 91 N HA -0.050 4.690 4.740 -0.000 0.000 0.254 91 N C 1.187 176.771 175.510 0.122 0.000 1.228 91 N CA 0.351 53.475 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 0.836 120.515 119.600 0.130 0.000 2.106 92 M HA -0.252 4.228 4.480 -0.000 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 1.322 121.653 120.300 0.051 0.000 2.224 93 Y HA -0.271 4.279 4.550 0.000 0.000 0.289 93 Y C 1.942 177.865 175.900 0.039 0.000 1.146 93 Y CA 1.715 59.839 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 0.323 120.752 120.400 0.048 0.000 2.097 94 D HA -0.187 4.453 4.640 -0.000 0.000 0.195 94 D C 2.243 178.490 176.300 -0.087 0.000 0.989 94 D CA 2.037 56.026 54.000 -0.019 0.000 0.827 94 D CB -0.367 40.484 40.800 0.085 0.000 0.966 94 D HN 0.466 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 3.862 4.170 -0.000 0.000 0.243 95 I C 2.708 178.777 176.117 -0.079 0.000 1.085 95 I CA 0.891 62.167 61.300 -0.040 0.000 1.347 95 I CB -0.474 37.526 38.000 -0.000 0.000 1.044 95 I HN 0.046 nan 8.210 nan 0.000 0.408 96 C N 0.811 120.041 119.300 -0.116 0.000 2.429 96 C HA -0.095 4.365 4.460 -0.000 0.000 0.277 96 C C 3.222 178.092 174.990 -0.200 0.000 1.262 96 C CA 0.816 59.755 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 0.361 122.958 122.820 -0.373 0.000 1.972 97 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 97 A C 2.123 179.618 177.584 -0.149 0.000 1.169 97 A CA 1.984 53.809 52.037 -0.354 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 -0.376 119.758 120.200 -0.110 0.000 2.051 98 E HA -0.079 4.271 4.350 -0.000 0.000 0.189 98 E C 1.767 178.358 176.600 -0.015 0.000 0.979 98 E CA 1.323 57.694 56.400 -0.048 0.000 0.803 98 E CB -0.124 29.555 29.700 -0.036 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 3.975 4.120 -0.000 0.000 0.243 99 V C 2.607 178.783 176.094 0.136 0.000 1.036 99 V CA 1.644 63.986 62.300 0.069 0.000 1.020 99 V CB -0.841 31.004 31.823 0.037 0.000 0.657 99 V HN 0.478 nan 8.190 nan 0.000 0.453 100 A N 1.077 123.929 122.820 0.054 0.000 1.884 100 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 100 A C 0.566 178.145 177.584 -0.009 0.000 1.197 100 A CA 2.535 54.587 52.037 0.025 0.000 0.637 100 A CB -2.152 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 -0.095 nan 4.420 nan 0.000 0.222 101 P C 0.761 178.042 177.300 -0.033 0.000 1.147 101 P CA 1.327 64.411 63.100 -0.027 0.000 0.790 101 P CB -0.066 31.623 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 4.562 4.320 -0.000 0.000 0.193 102 K C 0.993 177.462 176.600 -0.219 0.000 1.028 102 K CA -0.151 56.145 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 4.436 4.320 -0.000 0.000 0.258 103 A C 0.794 178.052 177.584 -0.543 0.000 1.087 103 A CA -0.275 51.154 52.037 -1.014 0.000 0.802 103 A CB 0.478 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 -0.054 120.046 120.400 -0.500 0.000 2.296 104 K HA 0.196 4.516 4.320 -0.000 0.000 0.200 104 K C 0.493 176.989 176.600 -0.174 0.000 1.048 104 K CA 1.327 57.462 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 0.843 nan 8.250 nan 0.000 0.466 105 A N 0.193 122.905 122.820 -0.181 0.000 2.589 105 A HA 0.546 4.866 4.320 -0.000 0.000 0.296 105 A C -1.313 176.211 177.584 -0.101 0.000 1.062 105 A CA -0.691 51.282 52.037 -0.107 0.000 0.686 105 A CB 1.644 20.604 19.000 -0.067 0.000 1.282 105 A HN -0.133 nan 8.150 nan 0.000 0.404 106 V N 2.078 121.955 119.914 -0.061 0.000 2.540 106 V HA 0.552 4.672 4.120 -0.000 0.000 0.302 106 V C -0.534 175.551 176.094 -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 33.451 31.823 -0.039 0.000 0.992 106 V HN 0.718 nan 8.190 nan 0.000 0.428 107 I N 3.601 124.172 120.570 0.002 0.000 2.382 107 I HA 0.608 4.778 4.170 -0.000 0.000 0.286 107 I C 0.345 176.458 176.117 -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 8.093 130.895 122.820 -0.031 0.000 2.310 108 A HA 0.495 4.815 4.320 -0.000 0.000 0.300 108 A C -0.411 177.125 177.584 -0.080 0.000 1.269 108 A CA -0.256 51.730 52.037 -0.085 0.000 0.909 108 A CB 0.267 19.198 19.000 -0.116 0.000 1.144 108 A HN 0.740 nan 8.150 nan 0.000 0.540 109 I N 3.247 123.744 120.570 -0.122 0.000 2.321 109 I HA 0.580 4.750 4.170 -0.000 0.000 0.291 109 I C 0.515 176.573 176.117 -0.098 0.000 0.998 109 I CA 0.586 61.810 61.300 -0.126 0.000 1.227 109 I CB 0.781 38.585 38.000 -0.327 0.000 1.368 109 I HN 1.096 nan 8.210 nan 0.000 0.466 110 G N 3.976 112.752 108.800 -0.040 0.000 2.719 110 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.686 110 G HA3 -0.208 3.751 3.960 -0.000 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 -0.193 4.157 4.350 -0.000 0.000 0.271 111 T C 2.540 177.333 174.700 0.155 0.000 1.084 111 T CA 2.227 64.435 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 1.310 120.693 119.300 0.137 0.000 2.476 112 C HA 0.170 4.630 4.460 -0.000 0.000 0.278 112 C C 3.190 178.185 174.990 0.009 0.000 1.274 112 C CA 0.270 59.344 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 1.200 123.996 122.820 -0.042 0.000 1.930 113 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 113 A C 2.283 179.778 177.584 -0.149 0.000 1.175 113 A CA 2.493 54.482 52.037 -0.080 0.000 0.627 113 A CB -1.122 17.817 19.000 -0.102 0.000 0.815 113 A HN 0.684 nan 8.150 nan 0.000 0.443 114 T N -3.318 111.067 114.554 -0.282 0.000 2.701 114 T HA -0.121 4.229 4.350 -0.000 0.000 0.263 114 T C 1.504 175.775 174.700 -0.714 0.000 1.040 114 T CA 1.662 63.391 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 0.479 nan 8.240 nan 0.000 0.426 115 Y N 0.344 120.685 120.300 0.069 0.000 2.432 115 Y HA 0.630 5.180 4.550 0.000 0.000 0.252 115 Y C 2.027 177.974 175.900 0.079 0.000 1.097 115 Y CA -0.621 57.526 58.100 0.078 0.000 1.250 115 Y CB 0.661 39.183 38.460 0.104 0.000 1.245 115 Y HN 0.518 nan 8.280 nan 0.000 0.522 116 G N -0.950 107.941 108.800 0.153 0.000 3.465 116 G HA2 0.179 4.139 3.960 -0.000 0.000 0.196 116 G HA3 0.179 4.139 3.960 -0.000 0.000 0.196 116 G C 0.874 175.826 174.900 0.087 0.000 1.170 116 G CA -0.054 45.108 45.100 0.103 0.000 0.887 116 G HN 0.909 nan 8.290 nan 0.000 0.444 117 G N -0.826 108.087 108.800 0.188 0.000 2.601 117 G HA2 0.002 3.962 3.960 -0.000 0.000 0.252 117 G HA3 0.002 3.962 3.960 -0.000 0.000 0.252 117 G C 1.293 176.135 174.900 -0.097 0.000 1.294 117 G CA 1.551 46.794 45.100 0.237 0.000 0.912 117 G HN 1.618 nan 8.290 nan 0.000 0.574 118 V N 1.561 121.240 119.914 -0.391 0.000 2.250 118 V HA -0.253 3.867 4.120 -0.000 0.000 0.250 118 V C 3.063 178.801 176.094 -0.593 0.000 1.060 118 V CA 3.533 65.194 62.300 -1.064 0.000 1.030 118 V CB -0.571 30.679 31.823 -0.955 0.000 0.643 118 V HN 0.941 nan 8.190 nan 0.000 0.445 119 Q N 0.171 119.775 119.800 -0.326 0.000 2.437 119 Q HA -0.018 4.322 4.340 -0.000 0.000 0.210 119 Q C 1.789 177.659 176.000 -0.217 0.000 0.972 119 Q CA 1.662 57.316 55.803 -0.249 0.000 0.903 119 Q CB -0.565 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 0.670 123.381 122.820 -0.182 0.000 2.238 120 A HA 0.520 4.840 4.320 -0.000 0.000 0.210 120 A C 1.201 178.719 177.584 -0.111 0.000 1.179 120 A CA 0.292 52.261 52.037 -0.114 0.000 0.827 120 A CB -0.118 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 0.603 123.317 122.820 -0.176 0.000 2.448 121 A HA 0.375 4.695 4.320 -0.000 0.000 0.239 121 A C 0.317 177.836 177.584 -0.110 0.000 1.080 121 A CA -0.210 51.755 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 4.475 4.320 -0.000 0.000 0.278 122 K C -1.647 174.903 176.600 -0.082 0.000 1.000 122 K CA -0.445 55.800 56.287 -0.069 0.000 1.012 122 K CB 0.340 32.810 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 31.522 31.700 -0.068 0.000 1.493 124 N N 1.406 120.023 118.700 -0.138 0.000 2.642 124 N HA -0.126 4.614 4.740 -0.000 0.000 0.269 124 N C -1.486 173.880 175.510 -0.241 0.000 1.073 124 N CA -0.388 52.554 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 0.109 nan 8.380 nan 0.000 0.548 125 P HA -0.214 nan 4.420 nan 0.000 0.216 125 P C 1.350 178.219 177.300 -0.718 0.000 1.154 125 P CA 2.052 64.914 63.100 -0.396 0.000 0.865 125 P CB -0.128 31.344 31.700 -0.380 0.000 0.789 126 T N -5.687 108.339 114.554 -0.880 0.000 3.107 126 T HA 0.355 4.705 4.350 -0.000 0.000 0.249 126 T C 1.367 175.704 174.700 -0.605 0.000 1.096 126 T CA 0.375 61.698 62.100 -1.296 0.000 1.012 126 T CB -0.979 67.281 68.868 -1.012 0.000 0.977 126 T HN 0.280 nan 8.240 nan 0.000 0.527 127 G N 1.525 110.121 108.800 -0.341 0.000 2.221 127 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.265 127 G HA3 -0.251 3.709 3.960 -0.000 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 4.866 4.350 -0.000 0.000 0.307 128 T C 0.733 175.416 174.700 -0.029 0.000 1.059 128 T CA 0.595 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 0.027 119.946 119.914 0.008 0.000 3.181 129 V HA 0.992 5.112 4.120 -0.000 0.000 0.308 129 V C 0.204 176.326 176.094 0.045 0.000 1.214 129 V CA -0.990 61.330 62.300 0.033 0.000 1.053 129 V CB 1.580 33.423 31.823 0.034 0.000 1.069 129 V HN 0.926 nan 8.190 nan 0.000 0.441 130 G N 0.035 108.868 108.800 0.057 0.000 2.580 130 G HA2 0.460 4.420 3.960 -0.000 0.000 0.278 130 G HA3 0.460 4.420 3.960 -0.000 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 0.871 120.785 119.914 -0.001 0.000 2.214 131 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 131 V C 2.752 178.859 176.094 0.023 0.000 1.047 131 V CA 2.099 64.402 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 4.532 4.740 -0.000 0.000 0.185 132 N C 1.863 177.403 175.510 0.050 0.000 1.014 132 N CA 1.665 54.732 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 0.375 120.612 120.200 0.060 0.000 2.112 133 E HA 0.022 4.372 4.350 -0.000 0.000 0.190 133 E C 1.765 178.408 176.600 0.072 0.000 0.979 133 E CA 0.869 57.307 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 0.647 123.524 122.820 0.095 0.000 1.874 134 A HA 0.041 4.361 4.320 -0.000 0.000 0.214 134 A C 1.935 179.651 177.584 0.221 0.000 1.189 134 A CA 0.811 52.946 52.037 0.164 0.000 0.615 134 A CB -0.193 18.935 19.000 0.213 0.000 0.830 134 A HN 0.314 nan 8.150 nan 0.000 0.443 135 L N -0.871 120.438 121.223 0.143 0.000 2.693 135 L HA 0.208 4.548 4.340 -0.000 0.000 0.235 135 L C 2.301 179.208 176.870 0.062 0.000 1.127 135 L CA 0.327 55.228 54.840 0.101 0.000 0.914 135 L CB -0.257 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 1.852 110.686 108.800 0.057 0.000 2.469 136 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.219 136 G HA3 -0.297 3.663 3.960 -0.000 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 0.547 120.978 120.400 0.051 0.000 2.504 137 K HA 0.139 4.459 4.320 -0.000 0.000 0.195 137 K C 1.540 178.168 176.600 0.046 0.000 1.036 137 K CA 0.569 56.884 56.287 0.047 0.000 0.984 137 K CB -0.178 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 4.603 4.340 -0.000 0.000 0.238 138 L C 0.835 177.712 176.870 0.012 0.000 1.143 138 L CA 0.286 55.143 54.840 0.029 0.000 0.937 138 L CB 0.334 42.405 42.059 0.020 0.000 1.225 138 L HN 0.522 nan 8.230 nan 0.000 0.507 139 G N 0.473 109.280 108.800 0.013 0.000 2.157 139 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.248 139 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.248 139 G C 0.222 175.120 174.900 -0.004 0.000 0.979 139 G CA -0.004 45.097 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 4.549 4.120 -0.000 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 1.360 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 4.132 124.526 120.400 -0.010 0.000 2.624 141 K HA 0.599 4.919 4.320 -0.000 0.000 0.200 141 K C -0.139 176.454 176.600 -0.013 0.000 1.036 141 K CA -0.214 56.069 56.287 -0.006 0.000 1.029 141 K CB 1.614 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 2.599 125.410 122.820 -0.015 0.000 2.351 142 A HA 0.379 4.699 4.320 -0.000 0.000 0.257 142 A C 0.127 177.701 177.584 -0.017 0.000 1.087 142 A CA -0.443 51.581 52.037 -0.021 0.000 0.798 142 A CB 0.156 19.136 19.000 -0.034 0.000 1.033 142 A HN 0.667 nan 8.150 nan 0.000 0.488 143 I N 2.212 122.778 120.570 -0.007 0.000 2.416 143 I HA 0.057 4.227 4.170 -0.000 0.000 0.288 143 I C -0.192 175.917 176.117 -0.015 0.000 1.051 143 I CA -0.197 61.108 61.300 0.008 0.000 1.375 143 I CB 0.524 38.548 38.000 0.040 0.000 1.407 143 I HN 0.500 nan 8.210 nan 0.000 0.516 144 N N 7.753 126.423 118.700 -0.050 0.000 2.439 144 N HA 0.310 5.050 4.740 -0.000 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 0.347 nan 8.380 nan 0.000 0.505 145 I N 1.914 122.442 120.570 -0.069 0.000 2.282 145 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 145 I C 0.801 176.887 176.117 -0.052 0.000 1.090 145 I CA -0.862 60.454 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 0.867 5.187 4.320 -0.000 0.000 0.271 146 A C 0.642 178.333 177.584 0.179 0.000 1.091 146 A CA 0.345 52.331 52.037 -0.085 0.000 0.812 146 A CB 0.768 19.724 19.000 -0.074 0.000 1.056 146 A HN 1.069 nan 8.150 nan 0.000 0.489 147 G N -2.077 106.820 108.800 0.163 0.000 2.334 147 G HA2 0.293 4.253 3.960 -0.000 0.000 0.566 147 G HA3 0.293 4.253 3.960 -0.000 0.000 0.566 147 G C -0.815 174.167 174.900 0.137 0.000 1.413 147 G CA -0.105 45.090 45.100 0.159 0.000 0.993 147 G HN 1.865 nan 8.290 nan 0.000 0.642 148 C N 3.330 122.685 119.300 0.092 0.000 3.495 148 C HA 0.681 5.141 4.460 -0.000 0.000 0.201 148 C C -1.398 173.636 174.990 0.072 0.000 1.408 148 C CA -0.746 58.356 59.018 0.139 0.000 1.367 148 C CB -1.018 26.865 27.740 0.239 0.000 1.845 148 C HN 0.823 nan 8.230 nan 0.000 0.500 149 P HA 0.629 nan 4.420 nan 0.000 0.284 149 P C -2.979 174.416 177.300 0.158 0.000 1.287 149 P CA -1.437 61.722 63.100 0.099 0.000 0.824 149 P CB 0.472 32.217 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 -0.351 62.882 63.100 0.223 0.000 0.795 150 P CB 0.247 32.073 31.700 0.210 0.000 1.038 151 N N 1.488 120.256 118.700 0.113 0.000 2.483 151 N HA 0.020 4.760 4.740 -0.000 0.000 0.264 151 N C -1.569 173.905 175.510 -0.060 0.000 1.197 151 N CA -1.323 51.665 53.050 -0.104 0.000 0.927 151 N CB 0.147 38.372 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 1.701 178.979 177.300 -0.036 0.000 1.151 152 P CA 1.293 64.410 63.100 0.028 0.000 0.849 152 P CB 0.119 31.827 31.700 0.013 0.000 0.787 153 M N -0.738 118.757 119.600 -0.176 0.000 2.144 153 M HA -0.240 4.240 4.480 -0.000 0.000 0.260 153 M C 1.406 177.403 176.300 -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 -0.014 nan 8.290 nan 0.000 0.406 154 N N -1.018 117.328 118.700 -0.590 0.000 2.409 154 N HA -0.113 4.627 4.740 -0.000 0.000 0.179 154 N C 1.486 176.871 175.510 -0.208 0.000 1.032 154 N CA 0.953 53.473 53.050 -0.883 0.000 0.898 154 N CB -0.035 38.120 38.487 -0.553 0.000 0.971 154 N HN 0.348 nan 8.380 nan 0.000 0.441 155 F N 1.331 121.194 119.950 -0.145 0.000 2.188 155 F HA 0.066 4.593 4.527 -0.000 0.000 0.289 155 F C 1.957 177.772 175.800 0.025 0.000 1.082 155 F CA 0.535 58.536 58.000 0.003 0.000 1.282 155 F CB -0.444 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 0.872 120.700 119.914 -0.143 0.000 2.407 156 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 156 V C 2.684 178.697 176.094 -0.136 0.000 1.055 156 V CA 1.919 64.095 62.300 -0.207 0.000 1.049 156 V CB -1.668 30.142 31.823 -0.021 0.000 0.662 156 V HN 0.581 nan 8.190 nan 0.000 0.455 157 G N -1.064 107.696 108.800 -0.066 0.000 2.484 157 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.218 157 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.218 157 G C 1.655 176.693 174.900 0.231 0.000 1.130 157 G CA 1.272 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 0.175 114.825 114.554 0.160 0.000 2.937 158 T HA 0.023 4.373 4.350 -0.000 0.000 0.260 158 T C 2.539 177.254 174.700 0.025 0.000 1.051 158 T CA 0.613 62.815 62.100 0.170 0.000 1.141 158 T CB 0.013 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 1.485 121.297 119.914 -0.170 0.000 2.237 159 V HA -0.157 3.963 4.120 -0.000 0.000 0.245 159 V C 2.633 178.693 176.094 -0.057 0.000 1.046 159 V CA 1.565 63.755 62.300 -0.183 0.000 1.007 159 V CB -0.570 31.049 31.823 -0.340 0.000 0.638 159 V HN 0.288 nan 8.190 nan 0.000 0.445 160 V N -0.028 119.865 119.914 -0.036 0.000 2.469 160 V HA -0.320 3.800 4.120 -0.000 0.000 0.251 160 V C 2.350 178.470 176.094 0.045 0.000 1.064 160 V CA 2.419 64.724 62.300 0.008 0.000 1.066 160 V CB -1.026 30.807 31.823 0.016 0.000 0.667 160 V HN 0.720 nan 8.190 nan 0.000 0.461 161 H N -0.509 118.554 119.070 -0.012 0.000 2.299 161 H HA -0.155 4.401 4.556 -0.000 0.000 0.302 161 H C 2.306 177.620 175.328 -0.023 0.000 1.078 161 H CA 1.979 58.019 56.048 -0.013 0.000 1.323 161 H CB 0.074 29.831 29.762 -0.009 0.000 1.381 161 H HN 0.329 nan 8.280 nan 0.000 0.498 162 L N 0.780 122.008 121.223 0.008 0.000 2.081 162 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 162 L C 2.268 179.078 176.870 -0.100 0.000 1.080 162 L CA 1.152 55.957 54.840 -0.059 0.000 0.754 162 L CB -0.646 41.415 42.059 0.002 0.000 0.893 162 L HN 0.243 nan 8.230 nan 0.000 0.433 163 L N -1.730 119.451 121.223 -0.070 0.000 2.341 163 L HA -0.008 4.332 4.340 -0.000 0.000 0.214 163 L C 2.306 179.133 176.870 -0.072 0.000 1.115 163 L CA 1.665 56.472 54.840 -0.055 0.000 0.820 163 L CB -0.771 41.272 42.059 -0.027 0.000 0.944 163 L HN 0.565 nan 8.230 nan 0.000 0.452 164 T N -4.613 109.879 114.554 -0.103 0.000 3.111 164 T HA 0.026 4.376 4.350 -0.000 0.000 0.236 164 T C 1.717 176.324 174.700 -0.154 0.000 0.984 164 T CA 0.136 62.178 62.100 -0.097 0.000 1.195 164 T CB -0.030 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 1.015 121.238 120.400 -0.295 0.000 2.352 165 K HA 0.569 4.889 4.320 -0.000 0.000 0.194 165 K C 1.136 177.494 176.600 -0.403 0.000 1.038 165 K CA 0.257 56.331 56.287 -0.356 0.000 1.023 165 K CB 0.602 32.876 32.500 -0.378 0.000 0.840 165 K HN 0.656 nan 8.250 nan 0.000 0.519 166 G N 1.575 110.112 108.800 -0.440 0.000 2.362 166 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.517 166 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.517 166 G C -1.342 173.453 174.900 -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 2.920 122.501 119.600 -0.031 0.000 2.227 167 M HA 0.468 4.948 4.480 -0.000 0.000 0.349 167 M C -1.357 175.040 176.300 0.161 0.000 1.443 167 M CA -1.151 54.186 55.300 0.062 0.000 1.110 167 M CB 0.510 33.123 32.600 0.022 0.000 1.773 167 M HN 0.516 nan 8.290 nan 0.000 0.463 168 P HA 0.061 nan 4.420 nan 0.000 0.274 168 P C -1.110 176.201 177.300 0.018 0.000 1.237 168 P CA -0.273 62.876 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 1.586 121.769 120.200 -0.027 0.000 2.360 169 E HA 0.184 4.534 4.350 -0.000 0.000 0.269 169 E C -0.662 175.923 176.600 -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 2.861 124.077 121.223 -0.010 0.000 2.313 170 L HA 0.350 4.690 4.340 -0.000 0.000 0.268 170 L C 0.203 177.066 176.870 -0.013 0.000 1.010 170 L CA -1.166 53.673 54.840 -0.003 0.000 0.814 170 L CB 1.336 43.397 42.059 0.004 0.000 1.304 170 L HN 0.673 nan 8.230 nan 0.000 0.441 171 D N -0.569 119.821 120.400 -0.017 0.000 2.478 171 D HA 0.154 4.794 4.640 -0.000 0.000 0.263 171 D C 0.286 176.564 176.300 -0.038 0.000 1.153 171 D CA -0.585 53.387 54.000 -0.047 0.000 1.038 171 D CB 0.839 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 -1.355 119.015 120.400 -0.050 0.000 2.504 172 K HA -0.052 4.268 4.320 -0.000 0.000 0.195 172 K C 1.066 177.660 176.600 -0.011 0.000 1.036 172 K CA 0.817 57.087 56.287 -0.028 0.000 0.984 172 K CB 0.031 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 -0.962 118.827 119.800 -0.017 0.000 2.280 173 Q HA 0.163 4.503 4.340 -0.000 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 1.231 29.953 28.738 -0.026 0.000 1.081 173 Q HN 0.376 nan 8.270 nan 0.000 0.502 174 G N 0.668 109.494 108.800 0.044 0.000 2.159 174 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.256 174 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.256 174 G C -0.101 174.790 174.900 -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 0.586 121.058 120.500 -0.046 0.000 2.428 175 R HA 0.480 4.820 4.340 -0.000 0.000 0.294 175 R C -2.684 173.662 176.300 0.078 0.000 1.000 175 R CA -2.101 53.940 56.100 -0.099 0.000 0.960 175 R CB 1.003 31.060 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 0.829 178.212 177.300 0.137 0.000 1.207 176 P CA 0.223 63.401 63.100 0.130 0.000 0.780 176 P CB 0.419 32.196 31.700 0.128 0.000 0.789 177 V N 4.823 124.752 119.914 0.025 0.000 2.660 177 V HA -0.297 3.823 4.120 -0.000 0.000 0.257 177 V C 2.176 178.220 176.094 -0.082 0.000 1.088 177 V CA 2.278 64.581 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 -2.471 116.967 119.600 -0.269 0.000 2.374 178 M HA -0.065 4.415 4.480 -0.000 0.000 0.264 178 M C 1.750 177.788 176.300 -0.437 0.000 1.067 178 M CA 2.111 57.136 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 0.282 nan 8.290 nan 0.000 0.444 179 F N -0.743 119.133 119.950 -0.124 0.000 2.592 179 F HA 0.325 4.852 4.527 -0.000 0.000 0.280 179 F C 0.935 176.409 175.800 -0.543 0.000 1.083 179 F CA -0.251 57.528 58.000 -0.370 0.000 1.365 179 F CB -0.097 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 4.927 4.527 -0.000 0.000 0.298 180 F C 1.910 177.804 175.800 0.156 0.000 1.120 180 F CA -0.189 57.911 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 -0.082 108.833 108.800 0.191 0.000 2.623 181 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.214 181 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.214 181 G C 0.459 175.511 174.900 0.255 0.000 1.138 181 G CA 0.030 45.224 45.100 0.157 0.000 0.794 181 G HN 0.397 nan 8.290 nan 0.000 0.535 182 E N 0.395 120.737 120.200 0.236 0.000 2.336 182 E HA 0.439 4.789 4.350 -0.000 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 1.018 30.728 29.700 0.017 0.000 1.261 182 E HN 0.017 nan 8.360 nan 0.000 0.436 183 T N -1.674 112.742 114.554 -0.231 0.000 2.882 183 T HA 0.130 4.480 4.350 -0.000 0.000 0.287 183 T C 1.344 175.923 174.700 -0.202 0.000 1.014 183 T CA -0.637 61.214 62.100 -0.416 0.000 1.049 183 T CB 1.163 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 3.961 4.120 -0.000 0.000 0.249 184 V C 2.499 178.556 176.094 -0.061 0.000 1.059 184 V CA 2.389 64.613 62.300 -0.125 0.000 1.051 184 V CB -1.374 30.430 31.823 -0.031 0.000 0.658 184 V HN 1.089 nan 8.190 nan 0.000 0.455 185 H N 0.572 119.567 119.070 -0.125 0.000 2.353 185 H HA -0.155 4.401 4.556 -0.000 0.000 0.300 185 H C 2.000 177.237 175.328 -0.151 0.000 1.090 185 H CA 1.964 57.933 56.048 -0.132 0.000 1.327 185 H CB -0.190 29.454 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 -0.187 0.000 2.263 186 D HA -0.110 4.530 4.640 -0.000 0.000 0.208 186 D C 0.876 177.055 176.300 -0.202 0.000 0.971 186 D CA 1.149 55.025 54.000 -0.207 0.000 0.867 186 D CB -0.198 40.536 40.800 -0.111 0.000 0.929 186 D HN 0.591 nan 8.370 nan 0.000 0.492 187 N N -1.095 117.488 118.700 -0.194 0.000 2.184 187 N HA 0.063 4.803 4.740 -0.000 0.000 0.206 187 N C -0.112 175.299 175.510 -0.164 0.000 1.151 187 N CA -0.272 52.667 53.050 -0.185 0.000 0.878 187 N CB 0.950 39.309 38.487 -0.214 0.000 1.014 187 N HN -0.035 nan 8.380 nan 0.000 0.512 188 C N 2.486 121.710 119.300 -0.127 0.000 2.648 188 C HA 0.134 4.594 4.460 -0.000 0.000 0.419 188 C C -0.877 174.143 174.990 0.051 0.000 1.352 188 C CA -1.400 57.657 59.018 0.066 0.000 1.816 188 C CB 0.498 28.312 27.740 0.123 0.000 2.598 188 C HN 0.362 nan 8.230 nan 0.000 0.598 189 P HA -0.036 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 1.180 64.328 63.100 0.081 0.000 0.777 189 P CB -0.121 31.662 31.700 0.137 0.000 0.794 190 R N -0.658 119.916 120.500 0.122 0.000 2.313 190 R HA 0.176 4.516 4.340 -0.000 0.000 0.199 190 R C 1.944 178.297 176.300 0.089 0.000 0.958 190 R CA -0.118 56.077 56.100 0.157 0.000 1.047 190 R CB -0.564 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 1.885 123.102 121.223 -0.010 0.000 2.191 191 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 191 L C 2.391 179.261 176.870 -0.001 0.000 1.103 191 L CA 1.684 56.482 54.840 -0.069 0.000 0.769 191 L CB -0.289 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 -1.371 118.967 120.400 -0.103 0.000 2.026 192 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 192 K C 1.931 178.427 176.600 -0.173 0.000 1.048 192 K CA 1.351 57.538 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 -0.134 118.889 119.070 -0.079 0.000 2.352 193 H HA -0.122 4.434 4.556 -0.000 0.000 0.299 193 H C 2.003 177.137 175.328 -0.323 0.000 1.097 193 H CA 1.612 57.515 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 1.743 121.562 119.950 -0.218 0.000 2.102 194 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 194 F C 2.442 178.160 175.800 -0.137 0.000 1.105 194 F CA 1.573 59.415 58.000 -0.263 0.000 1.239 194 F CB 0.017 39.029 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 4.236 4.350 -0.000 0.000 0.193 195 E C 2.026 178.582 176.600 -0.072 0.000 0.988 195 E CA 1.117 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 -0.341 122.409 122.820 -0.116 0.000 2.235 196 A HA 0.234 4.554 4.320 -0.000 0.000 0.208 196 A C 1.548 179.025 177.584 -0.180 0.000 1.172 196 A CA 0.802 52.760 52.037 -0.132 0.000 0.786 196 A CB -0.582 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 3.742 3.960 -0.000 0.000 0.272 197 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.272 197 G C -0.334 174.420 174.900 -0.244 0.000 1.076 197 G CA 0.358 45.369 45.100 -0.148 0.000 0.882 197 G HN 0.627 nan 8.290 nan 0.000 0.497 198 E N -0.618 119.193 120.200 -0.649 0.000 2.141 198 E HA 0.593 4.943 4.350 -0.000 0.000 0.259 198 E C -0.585 175.521 176.600 -0.823 0.000 0.883 198 E CA -0.562 55.400 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 1.170 121.121 119.950 0.003 0.000 2.532 199 F HA 0.603 5.130 4.527 -0.000 0.000 0.321 199 F C 0.278 176.191 175.800 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 0.593 123.593 122.820 0.299 0.000 2.301 200 A HA 0.565 4.885 4.320 -0.000 0.000 0.312 200 A C 0.542 178.150 177.584 0.041 0.000 1.182 200 A CA -0.070 52.034 52.037 0.112 0.000 0.826 200 A CB 0.336 19.350 19.000 0.024 0.000 1.134 200 A HN 0.917 nan 8.150 nan 0.000 0.501 201 T N -1.667 112.875 114.554 -0.020 0.000 3.044 201 T HA 0.406 4.756 4.350 -0.000 0.000 0.260 201 T C 0.393 175.002 174.700 -0.151 0.000 1.019 201 T CA 0.503 62.564 62.100 -0.066 0.000 0.921 201 T CB -0.494 68.362 68.868 -0.019 0.000 1.053 201 T HN 1.575 nan 8.240 nan 0.000 0.533 202 S N -0.649 114.935 115.700 -0.194 0.000 2.547 202 S HA 0.580 5.050 4.470 -0.000 0.000 0.270 202 S C -0.376 174.085 174.600 -0.232 0.000 1.150 202 S CA -0.793 57.268 58.200 -0.232 0.000 0.850 202 S CB 0.463 63.603 63.200 -0.101 0.000 1.118 202 S HN -0.108 nan 8.310 nan 0.000 0.461 203 F N 2.050 121.973 119.950 -0.045 0.000 2.234 203 F HA 0.227 4.754 4.527 0.000 0.000 0.299 203 F C 2.436 178.206 175.800 -0.051 0.000 1.087 203 F CA 1.551 59.519 58.000 -0.053 0.000 1.340 203 F CB -0.448 38.507 39.000 -0.075 0.000 1.031 203 F HN 0.845 nan 8.300 nan 0.000 0.500 204 G N -0.995 107.869 108.800 0.105 0.000 3.189 204 G HA2 0.100 4.060 3.960 -0.000 0.000 0.225 204 G HA3 0.100 4.060 3.960 -0.000 0.000 0.225 204 G C 0.433 175.334 174.900 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 0.248 115.935 115.700 -0.022 0.000 2.632 205 S HA 0.377 4.847 4.470 -0.000 0.000 0.267 205 S C -1.349 173.198 174.600 -0.089 0.000 1.276 205 S CA -1.053 57.115 58.200 -0.052 0.000 0.998 205 S CB 2.103 65.266 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 0.795 177.915 177.300 -0.299 0.000 1.146 206 P CA 1.159 64.167 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 -0.198 119.797 120.200 -0.341 0.000 2.107 207 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 207 E C 2.176 178.468 176.600 -0.515 0.000 0.982 207 E CA 1.265 57.245 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 4.098 4.320 -0.000 0.000 0.216 208 A C 1.876 179.403 177.584 -0.095 0.000 1.186 208 A CA 1.519 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 -0.408 119.918 120.400 -0.124 0.000 2.209 209 K HA -0.101 4.219 4.320 -0.000 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 -0.099 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 4.355 4.320 -0.000 0.000 0.193 210 K C 0.544 177.052 176.600 -0.153 0.000 1.024 210 K CA 0.405 56.530 56.287 -0.269 0.000 1.077 210 K CB 0.650 32.835 32.500 -0.524 0.000 0.833 210 K HN 0.307 nan 8.250 nan 0.000 0.517 211 G N 0.974 109.703 108.800 -0.119 0.000 2.212 211 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.255 211 G HA3 -0.257 3.703 3.960 -0.000 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 0.502 5.052 4.550 -0.000 0.000 0.339 212 Y C 1.783 177.631 175.900 -0.087 0.000 1.317 212 Y CA -1.464 56.389 58.100 -0.412 0.000 1.514 212 Y CB -0.052 38.232 38.460 -0.294 0.000 1.382 212 Y HN 0.487 nan 8.280 nan 0.000 0.581 213 C N 2.876 122.242 119.300 0.109 0.000 2.657 213 C HA 0.164 4.624 4.460 -0.000 0.000 0.420 213 C C 1.337 176.513 174.990 0.311 0.000 1.323 213 C CA -0.427 58.723 59.018 0.221 0.000 1.894 213 C CB -1.540 26.308 27.740 0.180 0.000 2.681 213 C HN 0.710 nan 8.230 nan 0.000 0.613 214 L N 5.392 126.796 121.223 0.301 0.000 2.628 214 L HA 0.098 4.438 4.340 -0.000 0.000 0.229 214 L C 1.558 178.571 176.870 0.238 0.000 1.137 214 L CA -0.012 54.955 54.840 0.213 0.000 0.909 214 L CB -0.867 41.278 42.059 0.143 0.000 1.137 214 L HN 0.875 nan 8.230 nan 0.000 0.470 215 Y N 2.035 122.535 120.300 0.333 0.000 2.102 215 Y HA -0.305 4.244 4.550 -0.000 0.000 0.280 215 Y C 2.510 178.491 175.900 0.136 0.000 1.178 215 Y CA 1.874 60.142 58.100 0.280 0.000 1.146 215 Y CB 0.206 38.963 38.460 0.496 0.000 0.968 215 Y HN 0.204 nan 8.280 nan 0.000 0.504 216 E N -0.039 120.213 120.200 0.087 0.000 2.268 216 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 216 E C 1.733 178.269 176.600 -0.107 0.000 0.995 216 E CA 0.869 57.230 56.400 -0.065 0.000 0.836 216 E CB -0.274 29.423 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 4.499 4.340 -0.000 0.000 0.232 217 L C 0.946 177.810 176.870 -0.010 0.000 1.169 217 L CA 0.230 55.007 54.840 -0.104 0.000 0.951 217 L CB -0.177 41.710 42.059 -0.287 0.000 1.181 217 L HN 0.182 nan 8.230 nan 0.000 0.460 218 G N -0.508 108.226 108.800 -0.108 0.000 2.136 218 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.242 218 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.242 218 G C 0.371 175.209 174.900 -0.103 0.000 0.989 218 G CA 0.039 45.066 45.100 -0.121 0.000 0.682 218 G HN 0.394 nan 8.290 nan 0.000 0.522 219 C N 1.093 120.344 119.300 -0.081 0.000 2.590 219 C HA 0.465 4.925 4.460 -0.000 0.000 0.411 219 C C 1.579 176.572 174.990 0.004 0.000 1.420 219 C CA 0.185 59.212 59.018 0.015 0.000 1.643 219 C CB 0.030 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 4.324 124.716 120.400 -0.013 0.000 2.397 220 K HA 0.136 4.456 4.320 -0.000 0.000 0.202 220 K C 1.872 178.424 176.600 -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 3.088 111.898 108.800 0.015 0.000 2.556 221 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.220 221 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.220 221 G C -1.049 173.835 174.900 -0.027 0.000 1.156 221 G CA 0.692 45.819 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 0.895 178.120 177.300 -0.124 0.000 1.148 222 P CA 1.155 64.138 63.100 -0.196 0.000 0.779 222 P CB 0.175 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 4.710 4.640 -0.000 0.000 0.210 223 D C 0.135 176.333 176.300 -0.169 0.000 1.094 223 D CA 0.630 54.587 54.000 -0.071 0.000 0.839 223 D CB 0.310 41.123 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 0.302 4.651 4.350 -0.000 0.000 0.280 224 T C -0.409 174.128 174.700 -0.272 0.000 0.987 224 T CA -0.401 61.584 62.100 -0.192 0.000 0.993 224 T CB 1.044 69.810 68.868 -0.169 0.000 0.939 224 T HN -0.122 nan 8.240 nan 0.000 0.449 225 Y N 3.546 123.890 120.300 0.072 0.000 2.404 225 Y HA 0.554 5.104 4.550 -0.000 0.000 0.344 225 Y C 0.805 176.842 175.900 0.228 0.000 0.970 225 Y CA -0.276 57.907 58.100 0.139 0.000 1.180 225 Y CB 0.662 39.238 38.460 0.193 0.000 1.138 225 Y HN 0.565 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 4.826 4.740 -0.000 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 -0.844 117.683 118.700 -0.288 0.000 2.338 227 N HA 0.198 4.938 4.740 -0.000 0.000 0.251 227 N C 0.542 175.809 175.510 -0.405 0.000 1.199 227 N CA -0.444 52.416 53.050 -0.317 0.000 0.879 227 N CB -0.166 38.140 38.487 -0.302 0.000 1.159 227 N HN 0.287 nan 8.380 nan 0.000 0.514 228 C N 1.260 120.316 119.300 -0.407 0.000 2.376 228 C HA -0.090 4.370 4.460 -0.000 0.000 0.275 228 C C 0.039 174.519 174.990 -0.852 0.000 1.200 228 C CA 0.978 59.713 59.018 -0.472 0.000 1.756 228 C CB -1.333 26.333 27.740 -0.124 0.000 2.050 228 C HN 0.485 nan 8.230 nan 0.000 0.460 229 P HA -0.123 nan 4.420 nan 0.000 0.215 229 P C 0.987 177.910 177.300 -0.630 0.000 1.153 229 P CA 1.839 64.127 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 -0.793 119.337 120.400 -0.451 0.000 2.137 230 K HA 0.007 4.327 4.320 -0.000 0.000 0.202 230 K C 2.272 178.715 176.600 -0.262 0.000 1.052 230 K CA 0.834 56.952 56.287 -0.283 0.000 0.961 230 K CB -0.462 31.909 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 4.572 4.340 -0.000 0.000 0.202 231 Q C 0.411 176.233 176.000 -0.297 0.000 0.936 231 Q CA 0.301 55.922 55.803 -0.303 0.000 0.886 231 Q CB 0.004 28.518 28.738 -0.374 0.000 0.986 231 Q HN 0.255 nan 8.270 nan 0.000 0.487 232 L N -1.176 119.843 121.223 -0.340 0.000 0.595 232 L HA -0.256 4.084 4.340 -0.000 0.000 0.356 232 L C -0.780 175.887 176.870 -0.338 0.000 0.981 232 L CA 0.175 54.916 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 4.899 4.527 -0.000 0.000 0.322 233 F C 0.801 176.611 175.800 0.017 0.000 1.103 233 F CA -0.099 57.909 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 0.587 nan 8.300 nan 0.000 0.453 234 N N 1.043 119.843 118.700 0.166 0.000 2.708 234 N HA -0.281 4.459 4.740 -0.000 0.000 0.251 234 N C -0.213 175.335 175.510 0.064 0.000 1.123 234 N CA 0.792 53.903 53.050 0.103 0.000 0.739 234 N CB -1.042 37.514 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 4.168 4.340 -0.000 0.000 0.258 235 Q C 0.512 176.537 176.000 0.042 0.000 0.961 235 Q CA 1.364 57.172 55.803 0.009 0.000 1.121 235 Q CB -1.859 26.882 28.738 0.006 0.000 1.503 235 Q HN 0.573 nan 8.270 nan 0.000 0.544 236 V N -2.376 117.587 119.914 0.081 0.000 3.294 236 V HA 0.322 4.442 4.120 -0.000 0.000 0.255 236 V C -0.022 176.154 176.094 0.136 0.000 1.528 236 V CA 0.771 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 -0.350 118.472 118.700 0.203 0.000 3.020 237 N HA 0.363 5.103 4.740 -0.000 0.000 0.248 237 N C -2.287 173.493 175.510 0.451 0.000 1.480 237 N CA -0.222 52.982 53.050 0.257 0.000 0.874 237 N CB 2.147 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 0.019 121.404 121.300 0.141 0.000 3.137 238 W HA 0.463 5.123 4.660 -0.000 0.000 0.324 238 W C -2.552 174.010 176.519 0.072 0.000 1.253 238 W CA -1.186 56.272 57.345 0.189 0.000 1.183 238 W CB -0.499 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 -0.272 nan 4.420 nan 0.000 0.217 239 P C 1.795 178.824 177.300 -0.450 0.000 1.162 239 P CA 2.718 65.694 63.100 -0.207 0.000 0.901 239 P CB 0.132 31.774 31.700 -0.097 0.000 0.793 240 V N -0.678 118.642 119.914 -0.990 0.000 2.515 240 V HA -0.240 3.880 4.120 -0.000 0.000 0.250 240 V C 2.662 178.325 176.094 -0.718 0.000 1.058 240 V CA 1.794 63.542 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 0.073 119.286 119.800 -0.979 0.000 2.167 241 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 241 Q C 1.882 177.755 176.000 -0.211 0.000 0.970 241 Q CA 1.501 57.056 55.803 -0.413 0.000 0.855 241 Q CB -0.158 28.424 28.738 -0.260 0.000 0.911 241 Q HN 0.637 nan 8.270 nan 0.000 0.438 242 A N -0.394 122.296 122.820 -0.216 0.000 2.327 242 A HA 0.329 4.648 4.320 -0.000 0.000 0.228 242 A C 1.170 178.719 177.584 -0.059 0.000 1.275 242 A CA 0.576 52.552 52.037 -0.101 0.000 0.875 242 A CB -0.561 18.386 19.000 -0.088 0.000 0.925 242 A HN 0.532 nan 8.150 nan 0.000 0.493 243 G N -0.610 108.147 108.800 -0.072 0.000 2.203 243 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.263 243 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.263 243 G C 0.077 175.036 174.900 0.098 0.000 1.012 243 G CA 0.620 45.728 45.100 0.013 0.000 0.749 243 G HN 0.840 nan 8.290 nan 0.000 0.512 244 H N 0.848 119.884 119.070 -0.057 0.000 2.469 244 H HA 0.491 5.047 4.556 -0.000 0.000 0.342 244 H C -2.299 173.023 175.328 -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 0.085 0.000 0.788 245 P CB 0.934 32.657 31.700 0.037 0.000 0.949 246 C N 3.991 123.319 119.300 0.046 0.000 2.632 246 C HA 0.227 4.687 4.460 -0.000 0.000 0.415 246 C C 1.961 176.894 174.990 -0.095 0.000 1.332 246 C CA -0.404 58.616 59.018 0.003 0.000 1.874 246 C CB -2.104 25.675 27.740 0.066 0.000 2.596 246 C HN 0.597 nan 8.230 nan 0.000 0.590 247 I N 4.338 124.772 120.570 -0.227 0.000 3.861 247 I HA 0.389 4.558 4.170 -0.000 0.000 0.329 247 I C 1.162 177.059 176.117 -0.367 0.000 1.321 247 I CA 0.487 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 0.950 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 4.049 4.320 -0.000 0.000 0.292 248 A C 1.524 178.595 177.584 -0.854 0.000 1.487 248 A CA 0.876 52.576 52.037 -0.562 0.000 0.760 248 A CB -2.607 15.870 19.000 -0.873 0.000 1.031 248 A HN 1.093 nan 8.150 nan 0.000 0.503 249 C N -0.648 118.037 119.300 -1.025 0.000 2.491 249 C HA 0.330 4.790 4.460 -0.000 0.000 0.277 249 C C 2.192 176.811 174.990 -0.619 0.000 1.455 249 C CA 1.098 59.208 59.018 -1.513 0.000 1.758 249 C CB -1.539 25.608 27.740 -0.988 0.000 1.745 249 C HN 1.789 nan 8.230 nan 0.000 0.558 250 S N -1.002 114.553 115.700 -0.240 0.000 2.568 250 S HA 0.298 4.768 4.470 -0.000 0.000 0.232 250 S C -0.122 174.566 174.600 0.146 0.000 0.975 250 S CA -0.178 58.061 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 2.399 122.665 120.200 0.111 0.000 2.195 251 E HA 0.480 4.830 4.350 -0.000 0.000 0.271 251 E C -3.008 173.707 176.600 0.193 0.000 0.923 251 E CA -2.776 53.716 56.400 0.153 0.000 0.790 251 E CB 1.145 30.962 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 0.505 63.421 63.100 -0.308 0.000 0.761 252 P CB 0.053 31.385 31.700 -0.612 0.000 0.795 253 N N 0.642 119.431 118.700 0.150 0.000 2.708 253 N HA -0.286 4.454 4.740 -0.000 0.000 0.251 253 N C 0.599 176.209 175.510 0.165 0.000 1.123 253 N CA 0.568 53.700 53.050 0.137 0.000 0.739 253 N CB -1.975 36.540 38.487 0.047 0.000 1.113 253 N HN 0.524 nan 8.380 nan 0.000 0.561 254 F N -1.248 118.799 119.950 0.162 0.000 2.147 254 F HA -0.184 4.343 4.527 -0.000 0.000 0.301 254 F C 1.907 177.788 175.800 0.135 0.000 1.084 254 F CA 1.107 59.245 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 1.139 122.167 121.300 -0.454 0.000 2.342 255 W HA -0.163 4.496 4.660 -0.000 0.000 0.297 255 W C 2.017 178.419 176.519 -0.195 0.000 1.213 255 W CA 1.396 58.518 57.345 -0.370 0.000 1.251 255 W CB -0.335 28.877 29.460 -0.415 0.000 1.136 255 W HN 0.110 nan 8.180 nan 0.000 0.526 256 D N -1.601 118.828 120.400 0.048 0.000 2.525 256 D HA -0.023 4.617 4.640 -0.000 0.000 0.248 256 D C 1.997 178.236 176.300 -0.102 0.000 1.000 256 D CA 0.401 54.383 54.000 -0.031 0.000 0.923 256 D CB -0.714 40.077 40.800 -0.016 0.000 1.101 256 D HN -0.007 nan 8.370 nan 0.000 0.493 257 L N 0.065 121.218 121.223 -0.116 0.000 2.141 257 L HA -0.113 4.227 4.340 -0.000 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 0.007 nan 8.230 nan 0.000 0.437 258 Y N -1.552 118.743 120.300 -0.009 0.000 2.531 258 Y HA 0.356 4.906 4.550 0.000 0.000 0.249 258 Y C 1.013 176.763 175.900 -0.249 0.000 1.168 258 Y CA -0.224 57.876 58.100 -0.001 0.000 1.226 258 Y CB -0.150 38.426 38.460 0.193 0.000 1.177 258 Y HN 0.139 nan 8.280 nan 0.000 0.527 259 S N -0.078 115.372 115.700 -0.417 0.000 2.593 259 S HA 0.615 5.085 4.470 -0.000 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 -0.879 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 0.012 177.247 177.300 -0.107 0.000 1.233 260 P CA -0.354 62.644 63.100 -0.171 0.000 0.764 260 P CB -0.042 31.651 31.700 -0.013 0.000 0.825 261 F N 0.833 120.792 119.950 0.015 0.000 2.202 261 F HA -0.118 4.409 4.527 0.000 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 4.827 4.550 -0.000 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 -0.231 38.324 38.460 0.159 0.000 1.135 262 Y HN -0.113 nan 8.280 nan 0.000 0.523 263 S N -0.406 115.352 115.700 0.098 0.000 2.548 263 S HA 0.854 5.324 4.470 -0.000 0.000 0.276 263 S C -0.217 174.353 174.600 -0.050 0.000 1.129 263 S CA -0.770 57.439 58.200 0.016 0.000 0.931 263 S CB 1.552 64.772 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 4.320 4.320 -0.000 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