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 3nnf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNREQVEQLK QEYEEKGYCQ IKKIFDFSAI KTIQKTLDQA KQESQISKEK DATA SEQUENCE VTLKLGGIDD IDTNDHAYDL VKYDFVSSFI QEKLALLNYI TGKNLMIMHN DATA SEQUENCE ALFSVEPNHK GLPWHVGVGS FSFTKTEDFG ASIWIPLDKI TKEHRGGMQY DATA SEQUENCE VSTKIFPGQF YYSVFDLHLK NNIKWDESQG DLNEYVANAN TIYNKITEDV DATA SEQUENCE IDYTIKDGYE EDEYNLGDAF FFNKYVLHQS VPLKPGLHKL RRAFVIRLVD DATA SEQUENCE YDTRVDEERL GLFSKYSQLH SRYYKTLPRY NKDSVLVMVS RAVQKGLKSP DATA SEQUENCE YLRDIPHVQQ TLAARMAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 N N 0.338 119.038 118.700 -0.000 0.000 2.166 2 N HA -0.073 4.687 4.740 0.034 0.000 0.186 2 N C 0.604 176.115 175.510 0.003 0.000 1.019 2 N CA 2.734 55.787 53.050 0.005 0.000 0.856 2 N CB 0.132 38.628 38.487 0.015 0.000 0.993 2 N HN 0.593 nan 8.380 nan 0.000 0.426 3 R N -1.439 119.065 120.500 0.006 0.000 1.568 3 R HA -0.182 4.179 4.340 0.034 0.000 0.105 3 R C 1.489 177.806 176.300 0.028 0.000 0.913 3 R CA 1.483 57.585 56.100 0.005 0.000 1.926 3 R CB -1.450 28.845 30.300 -0.008 0.000 0.534 3 R HN 0.293 nan 8.270 nan 0.000 0.695 4 E N 1.170 121.385 120.200 0.026 0.000 2.072 4 E HA -0.102 4.268 4.350 0.034 0.000 0.190 4 E C 1.873 178.499 176.600 0.044 0.000 0.982 4 E CA 1.386 57.806 56.400 0.034 0.000 0.803 4 E CB 0.099 29.815 29.700 0.026 0.000 0.755 4 E HN 0.387 nan 8.360 nan 0.000 0.453 5 Q N -0.117 119.708 119.800 0.042 0.000 2.046 5 Q HA -0.135 4.226 4.340 0.034 0.000 0.200 5 Q C 2.315 178.353 176.000 0.062 0.000 0.975 5 Q CA 1.564 57.396 55.803 0.049 0.000 0.836 5 Q CB 0.099 28.863 28.738 0.042 0.000 0.896 5 Q HN 0.237 nan 8.270 nan 0.000 0.428 6 V N 1.471 121.423 119.914 0.064 0.000 2.453 6 V HA -0.238 3.902 4.120 0.034 0.000 0.252 6 V C 2.048 178.224 176.094 0.136 0.000 1.068 6 V CA 1.635 63.992 62.300 0.096 0.000 1.070 6 V CB -0.420 31.460 31.823 0.095 0.000 0.664 6 V HN 0.303 nan 8.190 nan 0.000 0.461 7 E N -0.423 119.848 120.200 0.119 0.000 2.158 7 E HA -0.132 4.238 4.350 0.034 0.000 0.191 7 E C 2.292 178.937 176.600 0.075 0.000 0.982 7 E CA 0.742 57.211 56.400 0.116 0.000 0.823 7 E CB -0.121 29.639 29.700 0.100 0.000 0.766 7 E HN 0.679 nan 8.360 nan 0.000 0.468 8 Q N 0.202 120.044 119.800 0.069 0.000 2.119 8 Q HA -0.049 4.312 4.340 0.034 0.000 0.201 8 Q C 2.393 178.438 176.000 0.076 0.000 0.972 8 Q CA 0.798 56.639 55.803 0.064 0.000 0.847 8 Q CB -0.011 28.764 28.738 0.063 0.000 0.903 8 Q HN 0.238 nan 8.270 nan 0.000 0.433 9 L N 0.575 121.848 121.223 0.083 0.000 1.994 9 L HA -0.246 4.115 4.340 0.034 0.000 0.208 9 L C 2.548 179.477 176.870 0.098 0.000 1.071 9 L CA 1.459 56.359 54.840 0.100 0.000 0.745 9 L CB -0.486 41.623 42.059 0.083 0.000 0.892 9 L HN 0.178 nan 8.230 nan 0.000 0.431 10 K N 0.089 120.515 120.400 0.043 0.000 2.032 10 K HA -0.292 4.048 4.320 0.034 0.000 0.209 10 K C 2.217 178.847 176.600 0.050 0.000 1.048 10 K CA 1.845 58.123 56.287 -0.015 0.000 0.927 10 K CB -0.124 32.264 32.500 -0.188 0.000 0.712 10 K HN 0.225 nan 8.250 nan 0.000 0.441 11 Q N 0.553 120.377 119.800 0.039 0.000 2.061 11 Q HA -0.255 4.106 4.340 0.034 0.000 0.204 11 Q C 2.050 178.073 176.000 0.039 0.000 0.984 11 Q CA 2.111 57.935 55.803 0.034 0.000 0.846 11 Q CB -0.068 28.689 28.738 0.032 0.000 0.902 11 Q HN 0.452 nan 8.270 nan 0.000 0.421 12 E N -0.922 119.314 120.200 0.060 0.000 2.106 12 E HA -0.231 4.139 4.350 0.034 0.000 0.192 12 E C 1.811 178.416 176.600 0.007 0.000 0.984 12 E CA 1.118 57.539 56.400 0.035 0.000 0.806 12 E CB -0.236 29.510 29.700 0.076 0.000 0.750 12 E HN 0.535 nan 8.360 nan 0.000 0.458 13 Y N 1.367 121.664 120.300 -0.006 0.000 2.242 13 Y HA -0.132 4.438 4.550 0.033 0.000 0.291 13 Y C 1.810 177.705 175.900 -0.009 0.000 1.137 13 Y CA 1.837 59.943 58.100 0.009 0.000 1.181 13 Y CB 0.042 38.563 38.460 0.103 0.000 0.989 13 Y HN 0.050 nan 8.280 nan 0.000 0.527 14 E N -0.030 120.154 120.200 -0.028 0.000 2.106 14 E HA -0.222 4.148 4.350 0.034 0.000 0.192 14 E C 2.124 178.631 176.600 -0.156 0.000 0.984 14 E CA 1.235 57.579 56.400 -0.093 0.000 0.806 14 E CB -0.088 29.617 29.700 0.009 0.000 0.750 14 E HN 0.650 nan 8.360 nan 0.000 0.458 15 E N 0.812 120.934 120.200 -0.131 0.000 2.051 15 E HA -0.151 4.220 4.350 0.034 0.000 0.189 15 E C 1.463 177.952 176.600 -0.185 0.000 0.979 15 E CA 0.967 57.291 56.400 -0.125 0.000 0.803 15 E CB 0.235 29.884 29.700 -0.086 0.000 0.761 15 E HN 0.029 nan 8.360 nan 0.000 0.451 16 K N -1.439 118.784 120.400 -0.296 0.000 2.354 16 K HA 0.174 4.515 4.320 0.034 0.000 0.194 16 K C 1.010 177.394 176.600 -0.360 0.000 1.045 16 K CA 0.495 56.540 56.287 -0.403 0.000 1.026 16 K CB 1.084 33.079 32.500 -0.842 0.000 0.866 16 K HN 0.289 nan 8.250 nan 0.000 0.530 17 G N 1.424 109.940 108.800 -0.474 0.000 2.179 17 G HA2 -0.297 3.684 3.960 0.034 0.000 0.260 17 G HA3 -0.297 3.684 3.960 0.034 0.000 0.260 17 G C -0.189 174.665 174.900 -0.076 0.000 0.977 17 G CA 0.995 45.823 45.100 -0.452 0.000 0.641 17 G HN 0.389 nan 8.290 nan 0.000 0.533 18 Y N -1.901 118.407 120.300 0.014 0.000 2.655 18 Y HA 0.718 5.290 4.550 0.036 0.000 0.336 18 Y C -0.071 175.919 175.900 0.149 0.000 1.154 18 Y CA -2.090 56.041 58.100 0.052 0.000 1.055 18 Y CB 0.723 39.102 38.460 -0.135 0.000 1.295 18 Y HN 1.021 nan 8.280 nan 0.000 0.465 19 C N 0.516 120.041 119.300 0.375 0.000 3.006 19 C HA 0.551 5.032 4.460 0.034 0.000 0.359 19 C C -0.980 174.234 174.990 0.373 0.000 1.103 19 C CA -0.820 58.439 59.018 0.401 0.000 1.286 19 C CB 1.189 29.119 27.740 0.318 0.000 1.694 19 C HN 1.194 nan 8.230 nan 0.000 0.511 20 Q N 2.160 122.247 119.800 0.480 0.000 2.296 20 Q HA 0.564 4.924 4.340 0.034 0.000 0.262 20 Q C -0.850 175.350 176.000 0.333 0.000 0.981 20 Q CA 0.032 56.136 55.803 0.501 0.000 0.905 20 Q CB 0.566 29.542 28.738 0.397 0.000 1.186 20 Q HN 0.810 nan 8.270 nan 0.000 0.399 21 I N 5.315 126.088 120.570 0.338 0.000 2.337 21 I HA 0.261 4.452 4.170 0.034 0.000 0.285 21 I C -0.235 176.007 176.117 0.207 0.000 1.041 21 I CA -0.628 60.801 61.300 0.214 0.000 1.199 21 I CB 1.031 39.115 38.000 0.141 0.000 1.370 21 I HN 0.427 nan 8.210 nan 0.000 0.470 22 K N 6.412 126.903 120.400 0.152 0.000 2.322 22 K HA 0.238 4.578 4.320 0.034 0.000 0.283 22 K C 0.165 176.831 176.600 0.109 0.000 1.042 22 K CA -0.488 55.880 56.287 0.136 0.000 0.958 22 K CB 0.528 33.084 32.500 0.093 0.000 0.984 22 K HN 0.418 nan 8.250 nan 0.000 0.473 23 K N 1.358 121.839 120.400 0.134 0.000 3.117 23 K HA -0.211 4.129 4.320 0.034 0.000 0.269 23 K C 0.703 177.335 176.600 0.054 0.000 1.098 23 K CA 0.261 56.613 56.287 0.108 0.000 0.785 23 K CB -1.212 31.334 32.500 0.078 0.000 1.242 23 K HN 0.692 nan 8.250 nan 0.000 0.491 24 I N -0.401 120.177 120.570 0.013 0.000 2.584 24 I HA -0.025 4.165 4.170 0.034 0.000 0.255 24 I C 0.141 176.048 176.117 -0.351 0.000 1.145 24 I CA 0.795 61.969 61.300 -0.210 0.000 1.462 24 I CB 0.295 38.081 38.000 -0.356 0.000 1.102 24 I HN 0.054 nan 8.210 nan 0.000 0.433 25 F N 1.597 121.615 119.950 0.113 0.000 2.458 25 F HA 0.291 4.836 4.527 0.031 0.000 0.330 25 F C 0.015 175.871 175.800 0.094 0.000 1.082 25 F CA -1.250 56.810 58.000 0.100 0.000 0.995 25 F CB 0.769 39.826 39.000 0.094 0.000 1.170 25 F HN 0.035 nan 8.300 nan 0.000 0.478 26 D N 0.524 121.082 120.400 0.263 0.000 2.253 26 D HA 0.098 4.759 4.640 0.034 0.000 0.249 26 D C 0.825 177.252 176.300 0.213 0.000 1.049 26 D CA -0.534 53.588 54.000 0.204 0.000 0.929 26 D CB 0.515 41.402 40.800 0.144 0.000 1.176 26 D HN 0.400 nan 8.370 nan 0.000 0.437 27 F N 1.185 121.172 119.950 0.062 0.000 2.184 27 F HA -0.259 4.290 4.527 0.037 0.000 0.301 27 F C 2.345 178.147 175.800 0.004 0.000 1.076 27 F CA 1.896 59.914 58.000 0.032 0.000 1.295 27 F CB -0.451 38.565 39.000 0.026 0.000 1.026 27 F HN 0.435 nan 8.300 nan 0.000 0.494 28 S N -0.241 115.446 115.700 -0.022 0.000 2.383 28 S HA -0.102 4.388 4.470 0.034 0.000 0.227 28 S C 2.335 176.835 174.600 -0.167 0.000 1.026 28 S CA 1.053 59.176 58.200 -0.129 0.000 0.981 28 S CB -0.707 62.484 63.200 -0.016 0.000 0.818 28 S HN 0.470 nan 8.310 nan 0.000 0.472 29 A N 2.013 124.776 122.820 -0.094 0.000 1.902 29 A HA 0.012 4.352 4.320 0.034 0.000 0.217 29 A C 2.085 179.473 177.584 -0.326 0.000 1.181 29 A CA 1.464 53.405 52.037 -0.159 0.000 0.623 29 A CB -0.688 18.312 19.000 0.001 0.000 0.818 29 A HN 0.562 nan 8.150 nan 0.000 0.443 30 I N 0.003 120.406 120.570 -0.278 0.000 2.179 30 I HA -0.227 3.963 4.170 0.034 0.000 0.242 30 I C 2.243 178.130 176.117 -0.384 0.000 1.088 30 I CA 1.782 62.885 61.300 -0.330 0.000 1.357 30 I CB -1.313 36.568 38.000 -0.198 0.000 1.051 30 I HN 0.342 nan 8.210 nan 0.000 0.409 31 K N 0.120 120.231 120.400 -0.481 0.000 2.097 31 K HA -0.132 4.208 4.320 0.034 0.000 0.206 31 K C 2.066 178.491 176.600 -0.292 0.000 1.049 31 K CA 1.801 57.828 56.287 -0.433 0.000 0.933 31 K CB -0.317 31.870 32.500 -0.522 0.000 0.717 31 K HN 0.284 nan 8.250 nan 0.000 0.442 32 T N 1.543 115.941 114.554 -0.261 0.000 2.708 32 T HA -0.102 4.268 4.350 0.034 0.000 0.266 32 T C 1.850 176.449 174.700 -0.169 0.000 1.037 32 T CA 1.226 63.223 62.100 -0.171 0.000 1.146 32 T CB -0.227 68.571 68.868 -0.117 0.000 0.865 32 T HN 0.130 nan 8.240 nan 0.000 0.435 33 I N 1.089 121.482 120.570 -0.296 0.000 2.127 33 I HA -0.273 3.917 4.170 0.034 0.000 0.241 33 I C 2.838 178.765 176.117 -0.318 0.000 1.075 33 I CA 1.513 62.611 61.300 -0.337 0.000 1.334 33 I CB -0.575 37.091 38.000 -0.557 0.000 1.040 33 I HN 0.318 nan 8.210 nan 0.000 0.405 34 Q N 0.982 120.608 119.800 -0.290 0.000 2.014 34 Q HA -0.276 4.084 4.340 0.034 0.000 0.207 34 Q C 2.289 178.154 176.000 -0.224 0.000 0.993 34 Q CA 1.986 57.643 55.803 -0.244 0.000 0.850 34 Q CB -0.200 28.410 28.738 -0.214 0.000 0.916 34 Q HN 0.480 nan 8.270 nan 0.000 0.417 35 K N -0.228 120.048 120.400 -0.207 0.000 2.009 35 K HA -0.118 4.222 4.320 0.034 0.000 0.210 35 K C 2.277 178.745 176.600 -0.221 0.000 1.049 35 K CA 1.796 57.972 56.287 -0.184 0.000 0.929 35 K CB -0.280 32.126 32.500 -0.157 0.000 0.714 35 K HN 0.183 nan 8.250 nan 0.000 0.440 36 T N 1.950 116.342 114.554 -0.270 0.000 2.720 36 T HA -0.120 4.250 4.350 0.034 0.000 0.268 36 T C 1.895 176.353 174.700 -0.403 0.000 1.037 36 T CA 1.166 63.026 62.100 -0.399 0.000 1.144 36 T CB -0.215 68.247 68.868 -0.676 0.000 0.864 36 T HN 0.090 nan 8.240 nan 0.000 0.444 37 L N 0.617 121.609 121.223 -0.385 0.000 2.156 37 L HA -0.061 4.300 4.340 0.034 0.000 0.208 37 L C 2.444 179.168 176.870 -0.244 0.000 1.095 37 L CA 0.934 55.569 54.840 -0.342 0.000 0.770 37 L CB -0.439 41.391 42.059 -0.382 0.000 0.914 37 L HN 0.112 nan 8.230 nan 0.000 0.439 38 D N -0.255 120.015 120.400 -0.218 0.000 2.117 38 D HA -0.190 4.470 4.640 0.034 0.000 0.197 38 D C 2.297 178.504 176.300 -0.155 0.000 0.987 38 D CA 1.137 55.036 54.000 -0.169 0.000 0.829 38 D CB -0.019 40.691 40.800 -0.150 0.000 0.961 38 D HN 0.365 nan 8.370 nan 0.000 0.460 39 Q N 0.187 119.885 119.800 -0.171 0.000 2.016 39 Q HA -0.061 4.299 4.340 0.034 0.000 0.200 39 Q C 2.280 178.190 176.000 -0.151 0.000 0.978 39 Q CA 1.426 57.138 55.803 -0.152 0.000 0.833 39 Q CB -0.191 28.449 28.738 -0.163 0.000 0.895 39 Q HN 0.213 nan 8.270 nan 0.000 0.427 40 A N 1.637 124.346 122.820 -0.184 0.000 1.948 40 A HA -0.264 4.076 4.320 0.034 0.000 0.220 40 A C 2.027 179.533 177.584 -0.131 0.000 1.177 40 A CA 1.839 53.779 52.037 -0.162 0.000 0.636 40 A CB -0.507 18.376 19.000 -0.195 0.000 0.815 40 A HN 0.254 nan 8.150 nan 0.000 0.449 41 K N -0.940 119.375 120.400 -0.140 0.000 2.103 41 K HA -0.205 4.136 4.320 0.034 0.000 0.204 41 K C 2.235 178.771 176.600 -0.106 0.000 1.052 41 K CA 1.595 57.806 56.287 -0.126 0.000 0.945 41 K CB -0.145 32.271 32.500 -0.139 0.000 0.722 41 K HN 0.414 nan 8.250 nan 0.000 0.443 42 Q N 1.410 121.148 119.800 -0.103 0.000 2.124 42 Q HA -0.163 4.197 4.340 0.034 0.000 0.202 42 Q C 1.408 177.364 176.000 -0.074 0.000 0.977 42 Q CA 1.964 57.716 55.803 -0.085 0.000 0.850 42 Q CB 0.073 28.762 28.738 -0.082 0.000 0.901 42 Q HN 0.423 nan 8.270 nan 0.000 0.429 43 E N -0.113 120.041 120.200 -0.077 0.000 2.110 43 E HA -0.073 4.298 4.350 0.034 0.000 0.193 43 E C 0.366 176.932 176.600 -0.056 0.000 0.988 43 E CA 0.939 57.301 56.400 -0.064 0.000 0.804 43 E CB -0.019 29.640 29.700 -0.068 0.000 0.745 43 E HN 0.363 nan 8.360 nan 0.000 0.458 44 S N -0.027 115.636 115.700 -0.060 0.000 2.593 44 S HA 0.387 4.878 4.470 0.034 0.000 0.297 44 S C -0.423 174.144 174.600 -0.054 0.000 1.112 44 S CA -0.959 57.210 58.200 -0.051 0.000 1.043 44 S CB 1.977 65.148 63.200 -0.048 0.000 1.054 44 S HN -0.040 nan 8.310 nan 0.000 0.516 45 Q N 1.033 120.806 119.800 -0.045 0.000 2.347 45 Q HA 0.598 4.958 4.340 0.034 0.000 0.262 45 Q C -1.147 174.829 176.000 -0.041 0.000 0.980 45 Q CA -0.205 55.572 55.803 -0.042 0.000 0.867 45 Q CB 1.294 30.012 28.738 -0.033 0.000 1.242 45 Q HN 0.664 nan 8.270 nan 0.000 0.453 46 I N 0.828 121.373 120.570 -0.041 0.000 2.569 46 I HA 0.406 4.596 4.170 0.034 0.000 0.296 46 I C -0.144 175.987 176.117 0.025 0.000 1.028 46 I CA -0.516 60.770 61.300 -0.024 0.000 1.082 46 I CB 2.211 40.186 38.000 -0.043 0.000 1.264 46 I HN 0.441 nan 8.210 nan 0.000 0.429 47 S N 3.302 119.034 115.700 0.052 0.000 2.739 47 S HA 0.441 4.932 4.470 0.034 0.000 0.306 47 S C 0.574 175.247 174.600 0.123 0.000 1.115 47 S CA -0.562 57.686 58.200 0.080 0.000 0.985 47 S CB 1.578 64.787 63.200 0.014 0.000 1.133 47 S HN 0.645 nan 8.310 nan 0.000 0.541 48 K N 0.312 120.721 120.400 0.015 0.000 2.426 48 K HA 0.057 4.398 4.320 0.034 0.000 0.193 48 K C 1.751 178.225 176.600 -0.209 0.000 1.028 48 K CA 0.553 56.669 56.287 -0.287 0.000 1.047 48 K CB 0.066 32.425 32.500 -0.234 0.000 0.821 48 K HN 0.774 nan 8.250 nan 0.000 0.513 49 E N 0.657 120.791 120.200 -0.109 0.000 2.152 49 E HA -0.205 4.166 4.350 0.034 0.000 0.192 49 E C 1.792 178.312 176.600 -0.133 0.000 0.983 49 E CA 1.008 57.326 56.400 -0.138 0.000 0.818 49 E CB 0.064 29.708 29.700 -0.094 0.000 0.758 49 E HN -0.119 nan 8.360 nan 0.000 0.467 50 K N 1.047 121.413 120.400 -0.057 0.000 2.217 50 K HA -0.005 4.336 4.320 0.034 0.000 0.202 50 K C 1.917 178.559 176.600 0.070 0.000 1.051 50 K CA 0.768 57.054 56.287 -0.003 0.000 0.952 50 K CB -0.321 32.195 32.500 0.026 0.000 0.736 50 K HN 0.175 nan 8.250 nan 0.000 0.453 51 V N 0.032 120.023 119.914 0.128 0.000 2.488 51 V HA -0.158 3.982 4.120 0.034 0.000 0.246 51 V C 1.477 177.597 176.094 0.044 0.000 1.046 51 V CA 2.217 64.616 62.300 0.165 0.000 1.053 51 V CB -0.298 31.615 31.823 0.150 0.000 0.679 51 V HN 0.404 nan 8.190 nan 0.000 0.458 52 T N 1.152 115.690 114.554 -0.028 0.000 2.674 52 T HA -0.159 4.211 4.350 0.034 0.000 0.265 52 T C 1.781 176.536 174.700 0.091 0.000 1.039 52 T CA 2.183 64.279 62.100 -0.006 0.000 1.150 52 T CB -0.333 68.495 68.868 -0.066 0.000 0.864 52 T HN 0.439 nan 8.240 nan 0.000 0.427 53 L N 0.466 121.730 121.223 0.068 0.000 2.017 53 L HA -0.107 4.253 4.340 0.034 0.000 0.208 53 L C 2.660 179.841 176.870 0.519 0.000 1.073 53 L CA 1.442 56.442 54.840 0.267 0.000 0.745 53 L CB -0.560 41.552 42.059 0.089 0.000 0.894 53 L HN 0.175 nan 8.230 nan 0.000 0.432 54 K N -0.029 120.540 120.400 0.281 0.000 2.160 54 K HA -0.159 4.182 4.320 0.034 0.000 0.206 54 K C 1.217 177.957 176.600 0.234 0.000 1.047 54 K CA 1.179 57.589 56.287 0.206 0.000 0.930 54 K CB -0.071 32.397 32.500 -0.055 0.000 0.720 54 K HN 0.105 nan 8.250 nan 0.000 0.450 55 L N -0.406 120.924 121.223 0.177 0.000 2.791 55 L HA 0.206 4.566 4.340 0.034 0.000 0.239 55 L C 0.786 177.878 176.870 0.369 0.000 1.203 55 L CA 0.527 55.441 54.840 0.124 0.000 1.002 55 L CB 0.572 42.624 42.059 -0.011 0.000 1.295 55 L HN 0.348 nan 8.230 nan 0.000 0.504 56 G N -1.135 107.975 108.800 0.517 0.000 2.141 56 G HA2 -0.103 3.878 3.960 0.034 0.000 0.231 56 G HA3 -0.103 3.878 3.960 0.034 0.000 0.231 56 G C 0.997 176.068 174.900 0.286 0.000 0.984 56 G CA -0.054 45.265 45.100 0.366 0.000 0.660 56 G HN 0.870 nan 8.290 nan 0.000 0.525 57 G N -1.016 107.980 108.800 0.327 0.000 2.141 57 G HA2 -0.194 3.786 3.960 0.034 0.000 0.242 57 G HA3 -0.194 3.786 3.960 0.034 0.000 0.242 57 G C 0.986 176.021 174.900 0.224 0.000 0.982 57 G CA 0.635 45.918 45.100 0.305 0.000 0.662 57 G HN 0.947 nan 8.290 nan 0.000 0.527 58 I N 0.908 121.609 120.570 0.218 0.000 2.676 58 I HA 0.090 4.280 4.170 0.034 0.000 0.259 58 I C 1.412 177.589 176.117 0.100 0.000 1.194 58 I CA 1.326 62.727 61.300 0.169 0.000 1.473 58 I CB -1.060 37.046 38.000 0.176 0.000 1.096 58 I HN 0.510 nan 8.210 nan 0.000 0.443 59 D N 1.383 121.828 120.400 0.075 0.000 2.800 59 D HA -0.211 4.450 4.640 0.034 0.000 0.232 59 D C -0.125 176.191 176.300 0.026 0.000 1.137 59 D CA 0.857 54.880 54.000 0.037 0.000 0.718 59 D CB -0.654 40.170 40.800 0.041 0.000 1.084 59 D HN 0.529 nan 8.370 nan 0.000 0.432 60 D N -0.844 119.568 120.400 0.020 0.000 2.501 60 D HA 0.179 4.840 4.640 0.034 0.000 0.226 60 D C 0.155 176.448 176.300 -0.013 0.000 1.198 60 D CA -0.458 53.545 54.000 0.004 0.000 0.830 60 D CB -0.202 40.599 40.800 0.002 0.000 1.014 60 D HN 0.215 nan 8.370 nan 0.000 0.496 61 I N 1.303 121.863 120.570 -0.015 0.000 2.371 61 I HA 0.227 4.418 4.170 0.034 0.000 0.290 61 I C 0.045 176.172 176.117 0.016 0.000 1.028 61 I CA -0.452 60.833 61.300 -0.025 0.000 1.345 61 I CB 1.257 39.226 38.000 -0.052 0.000 1.407 61 I HN -0.152 nan 8.210 nan 0.000 0.501 62 D N 4.740 125.165 120.400 0.040 0.000 2.613 62 D HA 0.272 4.933 4.640 0.034 0.000 0.312 62 D C -0.682 175.698 176.300 0.132 0.000 1.202 62 D CA -0.202 53.864 54.000 0.110 0.000 0.825 62 D CB 0.476 41.339 40.800 0.104 0.000 1.113 62 D HN 0.601 nan 8.370 nan 0.000 0.502 63 T N -1.590 113.054 114.554 0.150 0.000 2.916 63 T HA 0.372 4.743 4.350 0.034 0.000 0.292 63 T C 0.810 175.580 174.700 0.116 0.000 1.055 63 T CA -0.806 61.384 62.100 0.150 0.000 1.009 63 T CB 2.069 71.088 68.868 0.251 0.000 1.118 63 T HN -0.032 nan 8.240 nan 0.000 0.497 64 N N 0.229 118.912 118.700 -0.028 0.000 2.258 64 N HA 0.055 4.815 4.740 0.034 0.000 0.183 64 N C -0.412 174.898 175.510 -0.333 0.000 1.029 64 N CA 0.620 53.585 53.050 -0.141 0.000 0.857 64 N CB 0.329 38.724 38.487 -0.155 0.000 1.008 64 N HN 0.643 nan 8.380 nan 0.000 0.433 65 D N -0.467 119.753 120.400 -0.299 0.000 2.256 65 D HA 0.188 4.849 4.640 0.034 0.000 0.240 65 D C -1.032 175.037 176.300 -0.384 0.000 1.062 65 D CA -0.193 53.550 54.000 -0.428 0.000 0.832 65 D CB 1.153 41.810 40.800 -0.238 0.000 1.135 65 D HN 0.494 nan 8.370 nan 0.000 0.484 66 H N -0.503 118.490 119.070 -0.129 0.000 2.380 66 H HA 0.602 5.178 4.556 0.034 0.000 0.231 66 H C -0.774 174.236 175.328 -0.530 0.000 1.415 66 H CA -0.903 54.993 56.048 -0.253 0.000 1.433 66 H CB 0.514 30.261 29.762 -0.025 0.000 1.544 66 H HN 0.251 nan 8.280 nan 0.000 0.503 67 A N 1.903 124.379 122.820 -0.573 0.000 2.318 67 A HA 0.591 4.931 4.320 0.034 0.000 0.324 67 A C -1.346 175.898 177.584 -0.566 0.000 1.170 67 A CA -0.745 51.019 52.037 -0.456 0.000 0.810 67 A CB 0.492 19.343 19.000 -0.248 0.000 1.198 67 A HN 0.486 nan 8.150 nan 0.000 0.484 68 Y N 1.076 121.351 120.300 -0.043 0.000 2.330 68 Y HA 0.360 4.931 4.550 0.036 0.000 0.336 68 Y C 0.234 176.163 175.900 0.049 0.000 1.036 68 Y CA -0.515 57.584 58.100 -0.001 0.000 1.125 68 Y CB 1.115 39.597 38.460 0.037 0.000 1.194 68 Y HN 0.820 nan 8.280 nan 0.000 0.469 69 D N 2.297 122.833 120.400 0.227 0.000 2.699 69 D HA -0.217 4.443 4.640 0.034 0.000 0.239 69 D C 0.775 177.159 176.300 0.140 0.000 1.136 69 D CA 0.626 54.747 54.000 0.202 0.000 0.668 69 D CB -0.777 40.139 40.800 0.193 0.000 1.060 69 D HN 0.691 nan 8.370 nan 0.000 0.429 70 L N -0.941 120.350 121.223 0.113 0.000 2.141 70 L HA -0.081 4.280 4.340 0.034 0.000 0.209 70 L C 1.483 178.362 176.870 0.015 0.000 1.094 70 L CA 1.010 55.868 54.840 0.031 0.000 0.763 70 L CB -0.064 41.978 42.059 -0.029 0.000 0.908 70 L HN 0.166 nan 8.230 nan 0.000 0.437 71 V N -3.997 115.972 119.914 0.093 0.000 3.019 71 V HA 0.433 4.573 4.120 0.034 0.000 0.317 71 V C -0.265 175.942 176.094 0.189 0.000 1.094 71 V CA -1.287 61.062 62.300 0.082 0.000 1.000 71 V CB 1.854 33.729 31.823 0.086 0.000 1.060 71 V HN -0.029 nan 8.190 nan 0.000 0.443 72 K N -0.165 120.332 120.400 0.162 0.000 2.177 72 K HA 0.394 4.734 4.320 0.034 0.000 0.238 72 K C 0.821 177.516 176.600 0.158 0.000 1.015 72 K CA -0.027 56.356 56.287 0.160 0.000 0.922 72 K CB 0.961 33.492 32.500 0.052 0.000 1.127 72 K HN 0.872 nan 8.250 nan 0.000 0.469 73 Y N 0.162 120.569 120.300 0.179 0.000 2.274 73 Y HA -0.234 4.337 4.550 0.034 0.000 0.290 73 Y C 1.412 177.370 175.900 0.097 0.000 1.145 73 Y CA 1.685 59.864 58.100 0.132 0.000 1.203 73 Y CB -0.568 37.962 38.460 0.117 0.000 0.984 73 Y HN 0.668 nan 8.280 nan 0.000 0.533 74 D N 0.196 120.021 120.400 -0.959 0.000 2.123 74 D HA -0.253 4.408 4.640 0.034 0.000 0.200 74 D C 1.909 178.124 176.300 -0.143 0.000 0.976 74 D CA 1.192 54.849 54.000 -0.572 0.000 0.831 74 D CB -1.343 39.078 40.800 -0.632 0.000 0.974 74 D HN 0.422 nan 8.370 nan 0.000 0.469 75 F N 1.623 121.478 119.950 -0.158 0.000 2.161 75 F HA -0.157 4.389 4.527 0.032 0.000 0.300 75 F C 1.992 177.839 175.800 0.078 0.000 1.089 75 F CA 1.054 59.051 58.000 -0.005 0.000 1.282 75 F CB -0.137 38.872 39.000 0.016 0.000 1.010 75 F HN -0.123 nan 8.300 nan 0.000 0.485 76 V N -0.795 119.042 119.914 -0.128 0.000 2.323 76 V HA -0.238 3.902 4.120 0.034 0.000 0.244 76 V C 2.637 178.370 176.094 -0.601 0.000 1.041 76 V CA 1.881 63.929 62.300 -0.419 0.000 1.025 76 V CB -0.967 30.805 31.823 -0.084 0.000 0.656 76 V HN 0.488 nan 8.190 nan 0.000 0.451 77 S N -0.374 115.173 115.700 -0.255 0.000 2.399 77 S HA -0.223 4.268 4.470 0.034 0.000 0.231 77 S C 2.257 176.739 174.600 -0.196 0.000 1.022 77 S CA 1.824 59.917 58.200 -0.178 0.000 0.983 77 S CB -0.448 62.740 63.200 -0.021 0.000 0.803 77 S HN 0.574 nan 8.310 nan 0.000 0.480 78 S N 0.059 115.649 115.700 -0.182 0.000 2.440 78 S HA -0.099 4.391 4.470 0.034 0.000 0.238 78 S C 1.186 175.785 174.600 -0.001 0.000 1.010 78 S CA 1.527 59.681 58.200 -0.076 0.000 0.972 78 S CB -0.504 62.672 63.200 -0.040 0.000 0.774 78 S HN 0.815 nan 8.310 nan 0.000 0.501 79 F N -2.550 117.316 119.950 -0.140 0.000 2.817 79 F HA 0.548 5.097 4.527 0.037 0.000 0.333 79 F C 1.169 177.036 175.800 0.112 0.000 1.085 79 F CA -0.511 57.471 58.000 -0.031 0.000 1.170 79 F CB 0.171 39.112 39.000 -0.099 0.000 1.066 79 F HN 0.081 nan 8.300 nan 0.000 0.564 80 I N 0.939 121.265 120.570 -0.407 0.000 3.172 80 I HA 0.009 4.199 4.170 0.034 0.000 0.278 80 I C 2.415 178.478 176.117 -0.090 0.000 1.174 80 I CA 0.800 61.975 61.300 -0.209 0.000 1.445 80 I CB -0.814 36.965 38.000 -0.369 0.000 1.175 80 I HN 0.333 nan 8.210 nan 0.000 0.447 81 Q N 1.795 121.534 119.800 -0.102 0.000 2.112 81 Q HA -0.252 4.109 4.340 0.034 0.000 0.206 81 Q C 1.745 177.724 176.000 -0.035 0.000 0.987 81 Q CA 2.460 58.233 55.803 -0.050 0.000 0.858 81 Q CB -0.017 28.701 28.738 -0.033 0.000 0.905 81 Q HN 0.662 nan 8.270 nan 0.000 0.420 82 E N -0.787 119.400 120.200 -0.022 0.000 2.472 82 E HA -0.138 4.232 4.350 0.034 0.000 0.200 82 E C 1.046 177.619 176.600 -0.044 0.000 1.046 82 E CA 0.601 56.988 56.400 -0.022 0.000 0.871 82 E CB 0.179 29.878 29.700 -0.001 0.000 0.806 82 E HN 0.191 nan 8.360 nan 0.000 0.533 83 K N 0.478 120.846 120.400 -0.054 0.000 2.367 83 K HA 0.190 4.531 4.320 0.034 0.000 0.195 83 K C 1.940 178.478 176.600 -0.104 0.000 1.060 83 K CA -0.002 56.226 56.287 -0.099 0.000 1.022 83 K CB 0.232 32.651 32.500 -0.135 0.000 0.894 83 K HN 0.212 nan 8.250 nan 0.000 0.540 84 L N 1.099 122.277 121.223 -0.074 0.000 2.127 84 L HA -0.188 4.172 4.340 0.034 0.000 0.211 84 L C 2.489 179.312 176.870 -0.079 0.000 1.089 84 L CA 1.354 56.151 54.840 -0.072 0.000 0.757 84 L CB -0.771 41.266 42.059 -0.038 0.000 0.899 84 L HN 0.093 nan 8.230 nan 0.000 0.434 85 A N 0.332 123.112 122.820 -0.068 0.000 1.883 85 A HA -0.253 4.087 4.320 0.034 0.000 0.217 85 A C 2.235 179.790 177.584 -0.048 0.000 1.186 85 A CA 1.959 53.962 52.037 -0.057 0.000 0.624 85 A CB -0.741 18.222 19.000 -0.061 0.000 0.822 85 A HN 0.345 nan 8.150 nan 0.000 0.444 86 L N -0.216 120.962 121.223 -0.075 0.000 2.083 86 L HA -0.109 4.252 4.340 0.034 0.000 0.209 86 L C 2.223 179.015 176.870 -0.130 0.000 1.083 86 L CA 1.693 56.494 54.840 -0.065 0.000 0.752 86 L CB -0.373 41.623 42.059 -0.106 0.000 0.899 86 L HN 0.420 nan 8.230 nan 0.000 0.433 87 L N -0.862 120.218 121.223 -0.237 0.000 2.072 87 L HA -0.117 4.243 4.340 0.034 0.000 0.205 87 L C 2.286 179.007 176.870 -0.249 0.000 1.079 87 L CA 0.869 55.458 54.840 -0.417 0.000 0.752 87 L CB -0.943 40.799 42.059 -0.528 0.000 0.906 87 L HN 0.288 nan 8.230 nan 0.000 0.436 88 N N -0.146 118.476 118.700 -0.131 0.000 2.137 88 N HA -0.256 4.504 4.740 0.034 0.000 0.190 88 N C 1.732 177.212 175.510 -0.051 0.000 1.017 88 N CA 1.431 54.431 53.050 -0.083 0.000 0.859 88 N CB -0.453 38.008 38.487 -0.044 0.000 1.002 88 N HN 0.322 nan 8.380 nan 0.000 0.428 89 Y N 1.341 121.557 120.300 -0.139 0.000 2.184 89 Y HA 0.035 4.605 4.550 0.033 0.000 0.290 89 Y C 2.156 177.991 175.900 -0.108 0.000 1.129 89 Y CA 1.015 59.050 58.100 -0.108 0.000 1.144 89 Y CB -0.510 37.895 38.460 -0.091 0.000 0.995 89 Y HN -0.032 nan 8.280 nan 0.000 0.513 90 I N -0.161 120.241 120.570 -0.280 0.000 2.208 90 I HA -0.335 3.855 4.170 0.034 0.000 0.245 90 I C 2.234 178.149 176.117 -0.335 0.000 1.097 90 I CA 2.203 63.303 61.300 -0.334 0.000 1.363 90 I CB -0.635 37.208 38.000 -0.260 0.000 1.051 90 I HN 0.400 nan 8.210 nan 0.000 0.413 91 T N -2.285 112.056 114.554 -0.354 0.000 3.081 91 T HA 0.236 4.606 4.350 0.034 0.000 0.250 91 T C 1.481 176.036 174.700 -0.241 0.000 1.100 91 T CA 0.378 62.266 62.100 -0.353 0.000 1.038 91 T CB 0.280 68.906 68.868 -0.404 0.000 0.962 91 T HN 0.518 nan 8.240 nan 0.000 0.516 92 G N 1.850 110.523 108.800 -0.212 0.000 2.305 92 G HA2 -0.210 3.771 3.960 0.034 0.000 0.287 92 G HA3 -0.210 3.771 3.960 0.034 0.000 0.287 92 G C -0.151 174.648 174.900 -0.168 0.000 1.036 92 G CA 0.273 45.283 45.100 -0.149 0.000 0.887 92 G HN 0.626 nan 8.290 nan 0.000 0.505 93 K N -0.978 119.297 120.400 -0.209 0.000 2.444 93 K HA 0.416 4.756 4.320 0.034 0.000 0.252 93 K C -0.821 175.708 176.600 -0.118 0.000 0.993 93 K CA -1.254 54.898 56.287 -0.225 0.000 0.847 93 K CB 1.481 33.688 32.500 -0.490 0.000 1.340 93 K HN 0.074 nan 8.250 nan 0.000 0.446 94 N N 1.658 120.324 118.700 -0.057 0.000 2.485 94 N HA 0.298 5.059 4.740 0.034 0.000 0.243 94 N C -1.018 174.527 175.510 0.058 0.000 0.987 94 N CA -0.266 52.778 53.050 -0.012 0.000 0.940 94 N CB 0.261 38.734 38.487 -0.024 0.000 1.122 94 N HN 0.362 nan 8.380 nan 0.000 0.509 95 L N 3.046 124.302 121.223 0.054 0.000 2.312 95 L HA 0.475 4.835 4.340 0.034 0.000 0.281 95 L C 0.214 177.155 176.870 0.119 0.000 1.070 95 L CA -0.369 54.539 54.840 0.113 0.000 0.805 95 L CB 0.983 43.106 42.059 0.108 0.000 1.174 95 L HN 0.323 nan 8.230 nan 0.000 0.434 96 M N 3.895 123.588 119.600 0.155 0.000 2.294 96 M HA 0.461 4.961 4.480 0.034 0.000 0.335 96 M C -0.501 175.880 176.300 0.135 0.000 1.079 96 M CA -0.518 54.867 55.300 0.140 0.000 0.982 96 M CB 2.239 34.934 32.600 0.158 0.000 1.651 96 M HN 0.386 nan 8.290 nan 0.000 0.437 97 I N 3.618 124.252 120.570 0.107 0.000 2.648 97 I HA -0.041 4.150 4.170 0.034 0.000 0.284 97 I C 0.608 176.812 176.117 0.146 0.000 1.153 97 I CA 0.253 61.614 61.300 0.102 0.000 1.426 97 I CB 0.623 38.671 38.000 0.080 0.000 1.381 97 I HN 0.817 nan 8.210 nan 0.000 0.571 98 M N 4.378 124.076 119.600 0.163 0.000 2.966 98 M HA 0.194 4.695 4.480 0.034 0.000 0.194 98 M C 0.168 176.659 176.300 0.318 0.000 1.961 98 M CA 0.872 56.336 55.300 0.274 0.000 1.371 98 M CB -0.037 32.823 32.600 0.433 0.000 1.204 98 M HN 0.624 nan 8.290 nan 0.000 0.603 99 H N 0.091 119.236 119.070 0.124 0.000 2.907 99 H HA 0.701 5.278 4.556 0.035 0.000 0.361 99 H C -1.562 173.795 175.328 0.049 0.000 1.194 99 H CA -0.887 55.225 56.048 0.106 0.000 1.152 99 H CB 0.751 30.583 29.762 0.117 0.000 1.867 99 H HN 0.313 nan 8.280 nan 0.000 0.561 100 N N 0.041 118.805 118.700 0.106 0.000 2.774 100 N HA 0.699 5.459 4.740 0.034 0.000 0.264 100 N C -1.726 173.789 175.510 0.009 0.000 1.415 100 N CA -0.772 52.235 53.050 -0.071 0.000 0.815 100 N CB 2.369 40.795 38.487 -0.102 0.000 1.514 100 N HN 0.954 nan 8.380 nan 0.000 0.523 101 A N -0.436 122.275 122.820 -0.182 0.000 2.594 101 A HA 0.706 5.046 4.320 0.034 0.000 0.295 101 A C -2.103 175.266 177.584 -0.359 0.000 1.071 101 A CA -0.655 51.200 52.037 -0.303 0.000 0.685 101 A CB 1.254 19.995 19.000 -0.432 0.000 1.285 101 A HN 0.737 nan 8.150 nan 0.000 0.405 102 L N 1.223 122.167 121.223 -0.465 0.000 2.325 102 L HA 0.895 5.256 4.340 0.034 0.000 0.281 102 L C -1.879 174.677 176.870 -0.524 0.000 1.004 102 L CA -0.341 54.338 54.840 -0.268 0.000 0.823 102 L CB 0.718 42.720 42.059 -0.095 0.000 1.236 102 L HN 0.518 nan 8.230 nan 0.000 0.415 103 F N 2.804 122.762 119.950 0.013 0.000 2.532 103 F HA 0.815 5.361 4.527 0.031 0.000 0.321 103 F C 0.226 176.021 175.800 -0.009 0.000 1.089 103 F CA -0.377 57.630 58.000 0.011 0.000 0.926 103 F CB 2.386 41.452 39.000 0.110 0.000 1.168 103 F HN 0.564 nan 8.300 nan 0.000 0.459 104 S N 1.013 116.801 115.700 0.147 0.000 2.564 104 S HA 0.901 5.391 4.470 0.034 0.000 0.274 104 S C -1.230 173.389 174.600 0.032 0.000 1.124 104 S CA -0.831 57.401 58.200 0.052 0.000 0.869 104 S CB 1.635 64.812 63.200 -0.038 0.000 1.105 104 S HN 0.956 nan 8.310 nan 0.000 0.472 105 V N -1.041 118.881 119.914 0.013 0.000 2.789 105 V HA 0.727 4.868 4.120 0.034 0.000 0.311 105 V C -0.579 175.485 176.094 -0.050 0.000 1.073 105 V CA -0.841 61.449 62.300 -0.016 0.000 0.921 105 V CB 1.331 33.179 31.823 0.042 0.000 1.009 105 V HN 1.019 nan 8.190 nan 0.000 0.426 106 E N 3.257 123.362 120.200 -0.159 0.000 2.280 106 E HA 0.481 4.852 4.350 0.034 0.000 0.261 106 E C -2.580 174.055 176.600 0.058 0.000 1.088 106 E CA -2.083 54.248 56.400 -0.115 0.000 0.915 106 E CB 1.242 30.771 29.700 -0.284 0.000 1.141 106 E HN 0.610 nan 8.360 nan 0.000 0.433 107 P HA 0.009 nan 4.420 nan 0.000 0.268 107 P C -1.039 176.407 177.300 0.245 0.000 1.205 107 P CA 0.458 63.651 63.100 0.155 0.000 0.771 107 P CB 0.236 32.006 31.700 0.118 0.000 0.858 108 N N -1.215 117.581 118.700 0.160 0.000 2.776 108 N HA -0.203 4.557 4.740 0.034 0.000 0.249 108 N C -0.615 174.893 175.510 -0.002 0.000 1.111 108 N CA 0.479 53.572 53.050 0.072 0.000 0.711 108 N CB -1.579 36.918 38.487 0.017 0.000 1.065 108 N HN 0.611 nan 8.380 nan 0.000 0.556 109 H N -0.677 118.395 119.070 0.003 0.000 2.731 109 H HA 0.365 4.940 4.556 0.032 0.000 0.368 109 H C 0.645 175.957 175.328 -0.027 0.000 1.168 109 H CA -0.685 55.360 56.048 -0.006 0.000 1.181 109 H CB 1.199 30.965 29.762 0.007 0.000 1.743 109 H HN -0.025 nan 8.280 nan 0.000 0.547 110 K N 1.300 121.735 120.400 0.057 0.000 2.400 110 K HA 0.151 4.491 4.320 0.034 0.000 0.194 110 K C 1.028 177.600 176.600 -0.047 0.000 1.033 110 K CA 0.461 56.730 56.287 -0.030 0.000 1.021 110 K CB 0.344 32.807 32.500 -0.061 0.000 0.808 110 K HN 0.867 nan 8.250 nan 0.000 0.505 111 G N 2.067 110.878 108.800 0.017 0.000 2.574 111 G HA2 -0.328 3.652 3.960 0.034 0.000 0.286 111 G HA3 -0.328 3.652 3.960 0.034 0.000 0.286 111 G C -0.239 174.618 174.900 -0.071 0.000 1.212 111 G CA -0.272 44.820 45.100 -0.013 0.000 0.979 111 G HN 0.153 nan 8.290 nan 0.000 0.557 112 L N 3.191 124.328 121.223 -0.142 0.000 2.371 112 L HA 0.423 4.783 4.340 0.034 0.000 0.272 112 L C -1.256 175.491 176.870 -0.205 0.000 1.124 112 L CA -1.726 52.999 54.840 -0.192 0.000 0.816 112 L CB 1.227 43.113 42.059 -0.288 0.000 1.129 112 L HN 0.490 nan 8.230 nan 0.000 0.448 113 P HA 0.015 nan 4.420 nan 0.000 0.289 113 P C -1.010 176.216 177.300 -0.124 0.000 1.299 113 P CA -0.721 62.272 63.100 -0.179 0.000 0.766 113 P CB 0.417 32.075 31.700 -0.070 0.000 1.226 114 W N 0.997 122.232 121.300 -0.109 0.000 2.295 114 W HA 0.110 4.792 4.660 0.037 0.000 0.335 114 W C 1.274 177.730 176.519 -0.104 0.000 1.351 114 W CA 0.940 58.183 57.345 -0.171 0.000 1.273 114 W CB -0.134 29.221 29.460 -0.175 0.000 1.214 114 W HN 0.436 nan 8.180 nan 0.000 0.563 115 H N 0.081 119.090 119.070 -0.101 0.000 2.981 115 H HA 0.600 5.176 4.556 0.033 0.000 0.327 115 H C -1.357 173.863 175.328 -0.179 0.000 1.342 115 H CA -1.201 54.715 56.048 -0.219 0.000 1.123 115 H CB 0.467 30.055 29.762 -0.290 0.000 1.851 115 H HN 0.312 nan 8.280 nan 0.000 0.531 116 V N -1.898 117.964 119.914 -0.086 0.000 2.960 116 V HA 0.733 4.874 4.120 0.034 0.000 0.315 116 V C 0.885 177.047 176.094 0.113 0.000 1.087 116 V CA -0.458 61.904 62.300 0.102 0.000 0.982 116 V CB 1.604 33.558 31.823 0.218 0.000 1.039 116 V HN 1.049 nan 8.190 nan 0.000 0.437 117 G N 0.509 109.484 108.800 0.292 0.000 3.353 117 G HA2 0.245 4.226 3.960 0.034 0.000 0.247 117 G HA3 0.245 4.226 3.960 0.034 0.000 0.247 117 G C 0.628 175.592 174.900 0.106 0.000 1.025 117 G CA 0.588 45.885 45.100 0.327 0.000 1.863 117 G HN 0.989 nan 8.290 nan 0.000 0.635 118 V N 1.141 120.797 119.914 -0.430 0.000 2.591 118 V HA 0.051 4.191 4.120 0.034 0.000 0.249 118 V C 2.513 178.401 176.094 -0.345 0.000 1.053 118 V CA 2.507 64.368 62.300 -0.731 0.000 1.068 118 V CB -0.198 30.840 31.823 -1.309 0.000 0.689 118 V HN 0.415 nan 8.190 nan 0.000 0.462 119 G N -0.687 107.911 108.800 -0.337 0.000 2.394 119 G HA2 -0.190 3.790 3.960 0.034 0.000 0.214 119 G HA3 -0.190 3.790 3.960 0.034 0.000 0.214 119 G C 1.766 176.568 174.900 -0.165 0.000 1.176 119 G CA 1.041 46.034 45.100 -0.178 0.000 0.786 119 G HN 0.539 nan 8.290 nan 0.000 0.533 120 S N 0.494 116.139 115.700 -0.092 0.000 2.382 120 S HA -0.001 4.490 4.470 0.034 0.000 0.228 120 S C 1.143 175.504 174.600 -0.398 0.000 1.027 120 S CA 0.754 58.836 58.200 -0.196 0.000 0.991 120 S CB -0.246 62.820 63.200 -0.223 0.000 0.823 120 S HN 0.307 nan 8.310 nan 0.000 0.469 121 F N 1.573 121.476 119.950 -0.078 0.000 2.850 121 F HA 0.271 4.818 4.527 0.033 0.000 0.306 121 F C 1.819 177.461 175.800 -0.263 0.000 1.162 121 F CA -0.552 57.307 58.000 -0.235 0.000 1.327 121 F CB -0.315 38.607 39.000 -0.130 0.000 0.953 121 F HN 0.124 nan 8.300 nan 0.000 0.507 122 S N 0.397 116.026 115.700 -0.117 0.000 2.382 122 S HA -0.261 4.229 4.470 0.034 0.000 0.228 122 S C 1.591 176.258 174.600 0.111 0.000 1.027 122 S CA 1.211 59.465 58.200 0.090 0.000 0.991 122 S CB -1.061 62.161 63.200 0.037 0.000 0.823 122 S HN 0.498 nan 8.310 nan 0.000 0.469 123 F N 2.964 122.954 119.950 0.065 0.000 2.731 123 F HA 0.449 4.996 4.527 0.034 0.000 0.304 123 F C 0.573 176.425 175.800 0.086 0.000 1.133 123 F CA -0.421 57.612 58.000 0.056 0.000 1.380 123 F CB -1.134 37.844 39.000 -0.037 0.000 1.079 123 F HN 0.198 nan 8.300 nan 0.000 0.550 124 T N -2.188 112.303 114.554 -0.106 0.000 2.908 124 T HA 0.407 4.778 4.350 0.034 0.000 0.290 124 T C -0.505 174.224 174.700 0.048 0.000 1.034 124 T CA -1.126 60.966 62.100 -0.013 0.000 1.010 124 T CB 1.912 70.735 68.868 -0.074 0.000 1.068 124 T HN 0.137 nan 8.240 nan 0.000 0.481 125 K N 1.482 121.906 120.400 0.041 0.000 2.448 125 K HA 0.130 4.471 4.320 0.034 0.000 0.278 125 K C 1.299 177.907 176.600 0.014 0.000 1.009 125 K CA -0.089 56.222 56.287 0.040 0.000 0.995 125 K CB 0.376 32.886 32.500 0.018 0.000 0.917 125 K HN 0.674 nan 8.250 nan 0.000 0.481 126 T N 2.055 116.621 114.554 0.020 0.000 2.699 126 T HA -0.178 4.192 4.350 0.034 0.000 0.268 126 T C 1.505 176.158 174.700 -0.079 0.000 1.036 126 T CA 1.766 63.810 62.100 -0.095 0.000 1.147 126 T CB -0.042 68.790 68.868 -0.058 0.000 0.862 126 T HN 0.701 nan 8.240 nan 0.000 0.446 127 E N 0.872 121.068 120.200 -0.007 0.000 2.442 127 E HA 0.028 4.399 4.350 0.034 0.000 0.195 127 E C -0.061 176.591 176.600 0.087 0.000 1.030 127 E CA 0.164 56.588 56.400 0.040 0.000 0.869 127 E CB -0.089 29.621 29.700 0.016 0.000 0.857 127 E HN 0.340 nan 8.360 nan 0.000 0.505 128 D N 0.942 121.370 120.400 0.048 0.000 2.358 128 D HA 0.182 4.842 4.640 0.034 0.000 0.244 128 D C -0.757 175.567 176.300 0.040 0.000 1.163 128 D CA -0.346 53.697 54.000 0.070 0.000 0.945 128 D CB 0.430 41.258 40.800 0.048 0.000 1.152 128 D HN -0.019 nan 8.370 nan 0.000 0.451 129 F N 0.079 119.990 119.950 -0.064 0.000 2.384 129 F HA 0.514 5.061 4.527 0.034 0.000 0.338 129 F C 0.563 176.188 175.800 -0.292 0.000 1.103 129 F CA 0.026 57.941 58.000 -0.141 0.000 1.157 129 F CB 1.058 40.029 39.000 -0.048 0.000 1.167 129 F HN 0.196 nan 8.300 nan 0.000 0.529 130 G N 2.816 110.726 108.800 -1.484 0.000 2.746 130 G HA2 0.739 4.720 3.960 0.034 0.000 0.297 130 G HA3 0.739 4.720 3.960 0.034 0.000 0.297 130 G C -2.201 171.711 174.900 -1.647 0.000 1.426 130 G CA -0.271 43.913 45.100 -1.528 0.000 0.989 130 G HN 1.045 nan 8.290 nan 0.000 0.520 131 A N 0.533 122.816 122.820 -0.896 0.000 2.602 131 A HA 0.956 5.297 4.320 0.034 0.000 0.290 131 A C -0.533 176.843 177.584 -0.346 0.000 1.114 131 A CA -0.591 51.028 52.037 -0.697 0.000 0.683 131 A CB 1.633 20.287 19.000 -0.576 0.000 1.281 131 A HN 1.320 nan 8.150 nan 0.000 0.416 132 S N -0.482 114.806 115.700 -0.687 0.000 2.549 132 S HA 0.708 5.199 4.470 0.034 0.000 0.280 132 S C -1.042 173.428 174.600 -0.217 0.000 1.109 132 S CA -0.336 57.573 58.200 -0.484 0.000 0.905 132 S CB 1.268 63.988 63.200 -0.801 0.000 1.081 132 S HN 0.553 nan 8.310 nan 0.000 0.477 133 I N 1.914 122.558 120.570 0.122 0.000 2.362 133 I HA 0.358 4.549 4.170 0.034 0.000 0.289 133 I C -1.235 175.118 176.117 0.394 0.000 0.994 133 I CA -0.414 61.099 61.300 0.355 0.000 1.158 133 I CB 1.197 39.417 38.000 0.368 0.000 1.315 133 I HN 0.649 nan 8.210 nan 0.000 0.451 134 W N 8.907 130.415 121.300 0.346 0.000 2.329 134 W HA 0.636 5.312 4.660 0.025 0.000 0.312 134 W C -1.198 175.461 176.519 0.234 0.000 1.054 134 W CA -0.602 56.925 57.345 0.304 0.000 1.245 134 W CB 0.865 30.567 29.460 0.403 0.000 1.255 134 W HN 0.286 nan 8.180 nan 0.000 0.436 135 I N 10.232 130.687 120.570 -0.192 0.000 2.371 135 I HA 0.242 4.433 4.170 0.034 0.000 0.282 135 I C -1.781 174.005 176.117 -0.552 0.000 1.031 135 I CA -2.194 58.966 61.300 -0.232 0.000 1.180 135 I CB 1.043 38.953 38.000 -0.150 0.000 1.336 135 I HN 0.160 nan 8.210 nan 0.000 0.467 136 P HA 0.124 nan 4.420 nan 0.000 0.271 136 P C 0.180 177.288 177.300 -0.320 0.000 1.216 136 P CA -0.041 62.622 63.100 -0.729 0.000 0.771 136 P CB 1.359 32.653 31.700 -0.678 0.000 0.864 137 L N 1.315 122.375 121.223 -0.272 0.000 2.693 137 L HA 0.290 4.650 4.340 0.034 0.000 0.235 137 L C -0.169 176.597 176.870 -0.175 0.000 1.127 137 L CA 0.379 55.104 54.840 -0.191 0.000 0.914 137 L CB -0.102 41.842 42.059 -0.192 0.000 1.193 137 L HN 0.296 nan 8.230 nan 0.000 0.502 138 D N -0.270 120.000 120.400 -0.217 0.000 2.934 138 D HA 0.186 4.847 4.640 0.034 0.000 0.230 138 D C -0.644 175.560 176.300 -0.159 0.000 1.204 138 D CA -0.670 53.131 54.000 -0.331 0.000 0.873 138 D CB 1.942 42.291 40.800 -0.751 0.000 1.645 138 D HN -0.153 nan 8.370 nan 0.000 0.502 139 K N 2.000 122.435 120.400 0.059 0.000 2.489 139 K HA 0.118 4.458 4.320 0.034 0.000 0.278 139 K C -0.585 176.197 176.600 0.305 0.000 1.000 139 K CA -0.049 56.377 56.287 0.231 0.000 1.012 139 K CB 0.424 33.081 32.500 0.260 0.000 0.903 139 K HN 0.370 nan 8.250 nan 0.000 0.485 140 I N 5.050 125.797 120.570 0.295 0.000 2.328 140 I HA 0.097 4.287 4.170 0.034 0.000 0.287 140 I C 0.556 176.838 176.117 0.274 0.000 1.012 140 I CA -0.351 61.139 61.300 0.317 0.000 1.195 140 I CB 0.435 38.692 38.000 0.429 0.000 1.350 140 I HN 0.701 nan 8.210 nan 0.000 0.464 141 T N 2.205 116.898 114.554 0.233 0.000 2.950 141 T HA 0.352 4.723 4.350 0.034 0.000 0.288 141 T C 0.991 175.776 174.700 0.142 0.000 1.035 141 T CA -0.750 61.457 62.100 0.179 0.000 1.028 141 T CB 2.479 71.453 68.868 0.178 0.000 1.109 141 T HN 0.482 nan 8.240 nan 0.000 0.514 142 K N 0.362 120.821 120.400 0.099 0.000 2.209 142 K HA -0.154 4.187 4.320 0.034 0.000 0.204 142 K C 1.716 178.336 176.600 0.034 0.000 1.048 142 K CA 1.793 58.116 56.287 0.061 0.000 0.940 142 K CB -0.155 32.370 32.500 0.043 0.000 0.729 142 K HN 0.901 nan 8.250 nan 0.000 0.451 143 E N -1.244 118.973 120.200 0.030 0.000 2.140 143 E HA -0.095 4.276 4.350 0.034 0.000 0.191 143 E C 1.351 177.832 176.600 -0.199 0.000 0.973 143 E CA 0.451 56.801 56.400 -0.083 0.000 0.829 143 E CB 0.185 29.823 29.700 -0.103 0.000 0.781 143 E HN 0.404 nan 8.360 nan 0.000 0.466 144 H N -0.236 118.855 119.070 0.035 0.000 2.750 144 H HA 0.243 4.794 4.556 -0.009 0.000 0.263 144 H C 0.817 176.183 175.328 0.064 0.000 0.964 144 H CA 0.369 56.441 56.048 0.040 0.000 1.205 144 H CB 0.696 30.473 29.762 0.025 0.000 1.454 144 H HN 0.038 nan 8.280 nan 0.000 0.503 145 R N -0.564 120.037 120.500 0.168 0.000 3.772 145 R HA -0.292 4.068 4.340 0.034 0.000 0.480 145 R C 1.270 177.665 176.300 0.157 0.000 0.241 145 R CA 1.465 57.643 56.100 0.131 0.000 1.508 145 R CB -1.627 28.709 30.300 0.060 0.000 0.956 145 R HN 0.539 nan 8.270 nan 0.000 0.583 146 G N -0.474 108.388 108.800 0.103 0.000 2.148 146 G HA2 -0.218 3.762 3.960 0.034 0.000 0.254 146 G HA3 -0.218 3.762 3.960 0.034 0.000 0.254 146 G C 0.394 175.371 174.900 0.128 0.000 0.981 146 G CA 1.184 46.350 45.100 0.110 0.000 0.670 146 G HN 0.895 nan 8.290 nan 0.000 0.528 147 G N -0.944 107.921 108.800 0.108 0.000 3.137 147 G HA2 0.699 4.680 3.960 0.034 0.000 0.163 147 G HA3 0.699 4.680 3.960 0.034 0.000 0.163 147 G C 0.208 175.023 174.900 -0.142 0.000 1.602 147 G CA -0.101 45.077 45.100 0.130 0.000 1.067 147 G HN 0.445 nan 8.290 nan 0.000 0.568 148 M N -0.427 118.943 119.600 -0.384 0.000 2.619 148 M HA 0.378 4.879 4.480 0.034 0.000 0.297 148 M C -1.167 174.738 176.300 -0.660 0.000 1.229 148 M CA -0.420 54.535 55.300 -0.577 0.000 0.860 148 M CB 2.895 34.969 32.600 -0.877 0.000 1.741 148 M HN 0.394 nan 8.290 nan 0.000 0.462 149 Q N 0.979 120.352 119.800 -0.711 0.000 2.301 149 Q HA 0.706 5.066 4.340 0.034 0.000 0.267 149 Q C -1.946 173.723 176.000 -0.553 0.000 1.035 149 Q CA -0.707 54.627 55.803 -0.782 0.000 0.856 149 Q CB 2.645 30.995 28.738 -0.646 0.000 1.337 149 Q HN 0.569 nan 8.270 nan 0.000 0.450 150 Y N -2.510 117.733 120.300 -0.095 0.000 2.552 150 Y HA 0.668 5.236 4.550 0.031 0.000 0.337 150 Y C -1.175 174.819 175.900 0.156 0.000 1.094 150 Y CA -1.298 56.755 58.100 -0.079 0.000 1.028 150 Y CB 0.810 38.937 38.460 -0.554 0.000 1.321 150 Y HN 0.234 nan 8.280 nan 0.000 0.456 151 V N 1.595 121.772 119.914 0.438 0.000 2.487 151 V HA 0.455 4.595 4.120 0.034 0.000 0.298 151 V C 0.177 176.613 176.094 0.569 0.000 1.028 151 V CA -0.889 61.663 62.300 0.419 0.000 0.860 151 V CB 1.696 33.615 31.823 0.160 0.000 0.991 151 V HN 0.931 nan 8.190 nan 0.000 0.427 152 S N 3.022 119.035 115.700 0.521 0.000 2.573 152 S HA -0.042 4.449 4.470 0.034 0.000 0.297 152 S C 1.638 176.385 174.600 0.244 0.000 1.280 152 S CA 0.455 58.821 58.200 0.276 0.000 1.061 152 S CB 0.695 63.962 63.200 0.110 0.000 0.812 152 S HN 1.135 nan 8.310 nan 0.000 0.500 153 T N 2.577 117.242 114.554 0.186 0.000 3.051 153 T HA -0.047 4.324 4.350 0.034 0.000 0.269 153 T C 1.548 176.311 174.700 0.106 0.000 1.127 153 T CA 1.045 63.257 62.100 0.187 0.000 1.107 153 T CB -0.175 68.783 68.868 0.150 0.000 0.898 153 T HN 0.704 nan 8.240 nan 0.000 0.517 154 K N 0.768 121.204 120.400 0.061 0.000 2.097 154 K HA 0.078 4.418 4.320 0.034 0.000 0.205 154 K C 2.009 178.639 176.600 0.049 0.000 1.050 154 K CA 1.102 57.406 56.287 0.028 0.000 0.938 154 K CB -0.197 32.305 32.500 0.003 0.000 0.718 154 K HN 0.444 nan 8.250 nan 0.000 0.442 155 I N -0.809 119.821 120.570 0.100 0.000 2.585 155 I HA -0.067 4.123 4.170 0.034 0.000 0.254 155 I C 0.390 176.616 176.117 0.182 0.000 1.129 155 I CA 0.370 61.739 61.300 0.114 0.000 1.455 155 I CB 0.352 38.428 38.000 0.125 0.000 1.111 155 I HN -0.025 nan 8.210 nan 0.000 0.433 156 F N 3.130 123.127 119.950 0.079 0.000 2.949 156 F HA 0.421 4.970 4.527 0.036 0.000 0.376 156 F C -2.791 173.118 175.800 0.182 0.000 1.205 156 F CA -2.680 55.393 58.000 0.122 0.000 1.155 156 F CB 1.035 40.098 39.000 0.104 0.000 1.495 156 F HN -0.243 nan 8.300 nan 0.000 0.551 157 P HA 0.224 nan 4.420 nan 0.000 0.273 157 P C 0.865 178.265 177.300 0.166 0.000 1.428 157 P CA 0.163 63.322 63.100 0.099 0.000 0.995 157 P CB 0.890 32.589 31.700 -0.002 0.000 1.286 158 G N 2.768 111.789 108.800 0.369 0.000 2.625 158 G HA2 -0.243 3.738 3.960 0.034 0.000 0.214 158 G HA3 -0.243 3.738 3.960 0.034 0.000 0.214 158 G C 1.254 176.354 174.900 0.333 0.000 1.132 158 G CA 0.121 45.501 45.100 0.467 0.000 0.782 158 G HN 0.465 nan 8.290 nan 0.000 0.538 159 Q N 0.179 120.035 119.800 0.094 0.000 2.197 159 Q HA -0.212 4.148 4.340 0.034 0.000 0.207 159 Q C 2.119 178.197 176.000 0.130 0.000 0.984 159 Q CA 1.861 57.610 55.803 -0.090 0.000 0.869 159 Q CB -0.363 28.025 28.738 -0.583 0.000 0.906 159 Q HN 0.688 nan 8.270 nan 0.000 0.426 160 F N -1.793 118.216 119.950 0.098 0.000 2.293 160 F HA -0.141 4.406 4.527 0.034 0.000 0.300 160 F C 1.777 177.751 175.800 0.290 0.000 1.086 160 F CA 0.800 58.866 58.000 0.110 0.000 1.375 160 F CB -0.898 38.083 39.000 -0.032 0.000 1.045 160 F HN 0.059 nan 8.300 nan 0.000 0.516 161 Y N -0.426 119.347 120.300 -0.880 0.000 2.333 161 Y HA -0.293 4.277 4.550 0.033 0.000 0.290 161 Y C 2.093 178.019 175.900 0.044 0.000 1.144 161 Y CA 1.094 58.888 58.100 -0.510 0.000 1.228 161 Y CB -0.333 37.905 38.460 -0.370 0.000 0.985 161 Y HN 0.122 nan 8.280 nan 0.000 0.542 162 Y N -1.103 119.301 120.300 0.174 0.000 2.181 162 Y HA -0.322 4.248 4.550 0.034 0.000 0.288 162 Y C 2.732 178.772 175.900 0.233 0.000 1.146 162 Y CA 1.432 59.652 58.100 0.200 0.000 1.164 162 Y CB -0.442 38.123 38.460 0.175 0.000 0.982 162 Y HN -0.005 nan 8.280 nan 0.000 0.515 163 S N -0.416 115.499 115.700 0.358 0.000 2.356 163 S HA -0.180 4.310 4.470 0.034 0.000 0.223 163 S C 2.198 176.945 174.600 0.246 0.000 1.032 163 S CA 1.344 59.699 58.200 0.257 0.000 1.005 163 S CB -0.662 62.669 63.200 0.217 0.000 0.867 163 S HN 0.190 nan 8.310 nan 0.000 0.449 164 V N 1.322 121.425 119.914 0.315 0.000 2.282 164 V HA -0.223 3.917 4.120 0.034 0.000 0.249 164 V C 1.863 178.144 176.094 0.311 0.000 1.057 164 V CA 2.109 64.615 62.300 0.344 0.000 1.032 164 V CB -0.721 31.383 31.823 0.468 0.000 0.645 164 V HN 0.528 nan 8.190 nan 0.000 0.447 165 F N 1.280 121.312 119.950 0.136 0.000 2.134 165 F HA -0.184 4.364 4.527 0.035 0.000 0.299 165 F C 2.210 177.923 175.800 -0.145 0.000 1.097 165 F CA 2.027 59.926 58.000 -0.168 0.000 1.264 165 F CB -0.254 38.576 39.000 -0.283 0.000 1.001 165 F HN 0.204 nan 8.300 nan 0.000 0.479 166 D N 0.736 121.138 120.400 0.003 0.000 2.149 166 D HA -0.190 4.470 4.640 0.034 0.000 0.198 166 D C 2.413 178.625 176.300 -0.146 0.000 0.990 166 D CA 1.423 55.362 54.000 -0.102 0.000 0.839 166 D CB -0.558 40.281 40.800 0.064 0.000 0.948 166 D HN 0.340 nan 8.370 nan 0.000 0.460 167 L N -0.186 121.011 121.223 -0.043 0.000 2.079 167 L HA -0.218 4.143 4.340 0.034 0.000 0.210 167 L C 2.405 179.218 176.870 -0.095 0.000 1.081 167 L CA 1.217 56.039 54.840 -0.031 0.000 0.752 167 L CB -0.401 41.688 42.059 0.050 0.000 0.896 167 L HN 0.165 nan 8.230 nan 0.000 0.433 168 H N -0.063 118.845 119.070 -0.271 0.000 2.326 168 H HA -0.128 4.448 4.556 0.034 0.000 0.301 168 H C 2.261 177.279 175.328 -0.518 0.000 1.081 168 H CA 1.450 57.282 56.048 -0.360 0.000 1.334 168 H CB 0.022 29.515 29.762 -0.448 0.000 1.385 168 H HN 0.112 nan 8.280 nan 0.000 0.504 169 L N 0.481 121.265 121.223 -0.731 0.000 2.013 169 L HA -0.238 4.122 4.340 0.034 0.000 0.212 169 L C 2.416 178.989 176.870 -0.496 0.000 1.073 169 L CA 1.808 56.177 54.840 -0.784 0.000 0.753 169 L CB -0.367 41.203 42.059 -0.815 0.000 0.890 169 L HN 0.390 nan 8.230 nan 0.000 0.432 170 K N -0.468 119.737 120.400 -0.326 0.000 2.103 170 K HA -0.251 4.089 4.320 0.034 0.000 0.207 170 K C 1.801 178.308 176.600 -0.155 0.000 1.048 170 K CA 1.882 58.058 56.287 -0.184 0.000 0.930 170 K CB -0.250 32.183 32.500 -0.112 0.000 0.716 170 K HN 0.264 nan 8.250 nan 0.000 0.444 171 N N 1.077 119.655 118.700 -0.203 0.000 2.142 171 N HA -0.130 4.631 4.740 0.034 0.000 0.186 171 N C 1.436 176.903 175.510 -0.071 0.000 1.023 171 N CA 1.185 54.157 53.050 -0.130 0.000 0.852 171 N CB -0.059 38.321 38.487 -0.178 0.000 0.998 171 N HN 0.088 nan 8.380 nan 0.000 0.424 172 N N 0.588 119.105 118.700 -0.305 0.000 2.060 172 N HA -0.156 4.604 4.740 0.034 0.000 0.195 172 N C 1.422 176.956 175.510 0.039 0.000 1.028 172 N CA 1.063 53.971 53.050 -0.237 0.000 0.861 172 N CB -0.375 37.610 38.487 -0.837 0.000 1.029 172 N HN 0.391 nan 8.380 nan 0.000 0.428 173 I N 0.506 121.053 120.570 -0.038 0.000 3.176 173 I HA -0.118 4.073 4.170 0.034 0.000 0.275 173 I C 0.816 176.981 176.117 0.081 0.000 1.298 173 I CA 0.704 62.041 61.300 0.061 0.000 1.445 173 I CB -0.006 37.999 38.000 0.008 0.000 1.075 173 I HN 0.087 nan 8.210 nan 0.000 0.482 174 K N -0.098 120.350 120.400 0.080 0.000 2.446 174 K HA -0.025 4.316 4.320 0.034 0.000 0.203 174 K C 0.111 176.697 176.600 -0.024 0.000 1.027 174 K CA -0.285 56.027 56.287 0.042 0.000 1.166 174 K CB 0.058 32.589 32.500 0.052 0.000 0.869 174 K HN 0.168 nan 8.250 nan 0.000 0.504 175 W N 2.006 123.153 121.300 -0.254 0.000 2.150 175 W HA 0.064 4.745 4.660 0.035 0.000 0.341 175 W C -0.285 176.004 176.519 -0.384 0.000 1.276 175 W CA 0.489 57.464 57.345 -0.617 0.000 1.238 175 W CB 0.613 29.698 29.460 -0.624 0.000 1.128 175 W HN -0.072 nan 8.180 nan 0.000 0.581 176 D N 2.429 121.778 120.400 -1.752 0.000 2.756 176 D HA 0.078 4.739 4.640 0.034 0.000 0.226 176 D C 0.953 176.147 176.300 -1.843 0.000 1.186 176 D CA -0.380 52.726 54.000 -1.490 0.000 0.845 176 D CB 1.882 42.251 40.800 -0.718 0.000 1.610 176 D HN 0.513 nan 8.370 nan 0.000 0.465 177 E N 0.693 120.135 120.200 -1.263 0.000 2.086 177 E HA -0.224 4.146 4.350 0.034 0.000 0.200 177 E C 1.747 178.130 176.600 -0.362 0.000 1.012 177 E CA 1.745 57.772 56.400 -0.622 0.000 0.812 177 E CB -0.404 29.124 29.700 -0.287 0.000 0.743 177 E HN 0.570 nan 8.360 nan 0.000 0.453 178 S N 1.358 116.845 115.700 -0.354 0.000 2.407 178 S HA -0.237 4.254 4.470 0.034 0.000 0.235 178 S C 1.866 176.367 174.600 -0.165 0.000 1.036 178 S CA 1.120 59.194 58.200 -0.210 0.000 1.013 178 S CB -0.277 62.804 63.200 -0.197 0.000 0.820 178 S HN 0.168 nan 8.310 nan 0.000 0.476 179 Q N 1.532 121.158 119.800 -0.290 0.000 2.124 179 Q HA 0.226 4.586 4.340 0.034 0.000 0.202 179 Q C 1.561 177.626 176.000 0.108 0.000 0.977 179 Q CA 1.143 56.875 55.803 -0.119 0.000 0.850 179 Q CB -1.019 27.516 28.738 -0.338 0.000 0.901 179 Q HN 0.821 nan 8.270 nan 0.000 0.429 180 G N 1.057 109.954 108.800 0.162 0.000 2.466 180 G HA2 -0.223 3.757 3.960 0.034 0.000 0.316 180 G HA3 -0.223 3.757 3.960 0.034 0.000 0.316 180 G C -1.220 173.875 174.900 0.326 0.000 1.270 180 G CA -0.383 44.860 45.100 0.238 0.000 0.982 180 G HN 0.295 nan 8.290 nan 0.000 0.506 181 D N -0.116 120.421 120.400 0.229 0.000 2.581 181 D HA 0.187 4.848 4.640 0.034 0.000 0.238 181 D C 1.760 178.008 176.300 -0.087 0.000 1.145 181 D CA 0.561 54.636 54.000 0.125 0.000 0.866 181 D CB 0.742 41.673 40.800 0.219 0.000 1.151 181 D HN 0.875 nan 8.370 nan 0.000 0.500 182 L N 5.052 125.834 121.223 -0.736 0.000 1.990 182 L HA -0.248 4.113 4.340 0.034 0.000 0.213 182 L C 1.612 178.414 176.870 -0.113 0.000 1.072 182 L CA 1.850 56.138 54.840 -0.920 0.000 0.755 182 L CB -0.765 40.428 42.059 -1.443 0.000 0.889 182 L HN 0.498 nan 8.230 nan 0.000 0.432 183 N N -0.147 118.644 118.700 0.153 0.000 2.149 183 N HA -0.193 4.568 4.740 0.034 0.000 0.188 183 N C 1.814 177.416 175.510 0.153 0.000 1.019 183 N CA 1.617 54.786 53.050 0.198 0.000 0.857 183 N CB -0.167 38.433 38.487 0.188 0.000 0.997 183 N HN 0.569 nan 8.380 nan 0.000 0.426 184 E N -0.758 119.535 120.200 0.156 0.000 2.107 184 E HA -0.151 4.220 4.350 0.034 0.000 0.191 184 E C 1.619 178.308 176.600 0.148 0.000 0.982 184 E CA 0.391 56.875 56.400 0.140 0.000 0.809 184 E CB -0.142 29.646 29.700 0.146 0.000 0.756 184 E HN 0.415 nan 8.360 nan 0.000 0.459 185 Y N 1.210 121.551 120.300 0.068 0.000 2.114 185 Y HA -0.286 4.285 4.550 0.034 0.000 0.282 185 Y C 2.063 178.000 175.900 0.062 0.000 1.165 185 Y CA 1.391 59.547 58.100 0.093 0.000 1.148 185 Y CB -0.405 38.162 38.460 0.178 0.000 0.972 185 Y HN -0.185 nan 8.280 nan 0.000 0.504 186 V N 0.489 120.387 119.914 -0.026 0.000 2.358 186 V HA -0.279 3.861 4.120 0.034 0.000 0.246 186 V C 2.630 178.711 176.094 -0.021 0.000 1.047 186 V CA 1.850 64.076 62.300 -0.124 0.000 1.035 186 V CB -1.391 30.456 31.823 0.040 0.000 0.658 186 V HN 0.596 nan 8.190 nan 0.000 0.452 187 A N -0.106 122.742 122.820 0.046 0.000 2.066 187 A HA -0.083 4.257 4.320 0.034 0.000 0.218 187 A C 1.788 179.396 177.584 0.040 0.000 1.157 187 A CA 1.334 53.416 52.037 0.076 0.000 0.670 187 A CB -0.303 18.745 19.000 0.080 0.000 0.804 187 A HN 0.609 nan 8.150 nan 0.000 0.453 188 N N -0.245 118.451 118.700 -0.007 0.000 2.205 188 N HA 0.227 4.988 4.740 0.034 0.000 0.201 188 N C 0.424 175.900 175.510 -0.056 0.000 1.128 188 N CA 0.598 53.642 53.050 -0.010 0.000 0.867 188 N CB 0.178 38.674 38.487 0.016 0.000 0.996 188 N HN 0.378 nan 8.380 nan 0.000 0.503 189 A N 1.234 123.967 122.820 -0.146 0.000 2.511 189 A HA 0.054 4.394 4.320 0.034 0.000 0.242 189 A C 0.673 178.230 177.584 -0.045 0.000 1.069 189 A CA -0.025 51.897 52.037 -0.191 0.000 0.763 189 A CB -0.059 18.714 19.000 -0.378 0.000 1.001 189 A HN 0.084 nan 8.150 nan 0.000 0.498 190 N N 1.579 120.262 118.700 -0.028 0.000 3.254 190 N HA 0.123 4.884 4.740 0.034 0.000 0.308 190 N C 0.139 175.669 175.510 0.035 0.000 1.281 190 N CA 0.497 53.553 53.050 0.010 0.000 1.212 190 N CB -0.306 38.186 38.487 0.008 0.000 1.478 190 N HN 0.746 nan 8.380 nan 0.000 0.548 191 T N -2.402 112.197 114.554 0.076 0.000 2.934 191 T HA 0.363 4.733 4.350 0.034 0.000 0.283 191 T C 1.935 176.716 174.700 0.135 0.000 1.005 191 T CA -0.764 61.413 62.100 0.128 0.000 1.041 191 T CB 0.986 70.012 68.868 0.263 0.000 1.042 191 T HN 0.113 nan 8.240 nan 0.000 0.505 192 I N 0.197 120.852 120.570 0.141 0.000 2.208 192 I HA -0.150 4.040 4.170 0.034 0.000 0.245 192 I C 2.278 178.495 176.117 0.167 0.000 1.097 192 I CA 1.617 62.998 61.300 0.134 0.000 1.363 192 I CB -0.523 37.566 38.000 0.148 0.000 1.051 192 I HN 0.742 nan 8.210 nan 0.000 0.413 193 Y N 2.004 122.355 120.300 0.085 0.000 2.102 193 Y HA -0.366 4.204 4.550 0.034 0.000 0.280 193 Y C 2.216 178.107 175.900 -0.016 0.000 1.178 193 Y CA 2.254 60.376 58.100 0.036 0.000 1.146 193 Y CB -0.687 37.656 38.460 -0.196 0.000 0.968 193 Y HN 0.224 nan 8.280 nan 0.000 0.504 194 N N -0.714 117.995 118.700 0.015 0.000 2.381 194 N HA -0.152 4.609 4.740 0.034 0.000 0.182 194 N C 1.459 176.942 175.510 -0.046 0.000 1.025 194 N CA 0.599 53.623 53.050 -0.042 0.000 0.888 194 N CB -0.001 38.521 38.487 0.059 0.000 0.965 194 N HN 0.176 nan 8.380 nan 0.000 0.438 195 K N 0.858 121.251 120.400 -0.012 0.000 2.288 195 K HA 0.060 4.401 4.320 0.034 0.000 0.201 195 K C 0.445 177.028 176.600 -0.028 0.000 1.048 195 K CA 0.437 56.718 56.287 -0.011 0.000 0.956 195 K CB 0.022 32.528 32.500 0.010 0.000 0.746 195 K HN 0.285 nan 8.250 nan 0.000 0.461 196 I N 3.303 123.844 120.570 -0.049 0.000 2.227 196 I HA -0.028 4.162 4.170 0.034 0.000 0.297 196 I C 0.757 176.839 176.117 -0.059 0.000 1.173 196 I CA -0.291 60.983 61.300 -0.044 0.000 1.356 196 I CB -0.277 37.700 38.000 -0.039 0.000 1.485 196 I HN 0.027 nan 8.210 nan 0.000 0.604 197 T N -0.288 114.247 114.554 -0.033 0.000 2.810 197 T HA 0.168 4.539 4.350 0.034 0.000 0.277 197 T C 1.068 175.776 174.700 0.014 0.000 0.973 197 T CA -0.548 61.542 62.100 -0.017 0.000 0.949 197 T CB 1.673 70.535 68.868 -0.011 0.000 1.075 197 T HN 0.554 nan 8.240 nan 0.000 0.537 198 E N 0.020 120.246 120.200 0.044 0.000 2.072 198 E HA -0.188 4.182 4.350 0.034 0.000 0.191 198 E C 1.352 177.988 176.600 0.059 0.000 0.985 198 E CA 1.269 57.724 56.400 0.091 0.000 0.801 198 E CB -0.190 29.583 29.700 0.122 0.000 0.750 198 E HN 0.640 nan 8.360 nan 0.000 0.452 199 D N 0.120 120.547 120.400 0.044 0.000 2.133 199 D HA -0.166 4.494 4.640 0.034 0.000 0.195 199 D C 2.020 178.353 176.300 0.054 0.000 0.997 199 D CA 1.117 55.144 54.000 0.046 0.000 0.840 199 D CB -0.243 40.571 40.800 0.023 0.000 0.947 199 D HN 0.108 nan 8.370 nan 0.000 0.452 200 V N 1.363 121.293 119.914 0.027 0.000 2.295 200 V HA -0.210 3.930 4.120 0.034 0.000 0.246 200 V C 2.486 178.610 176.094 0.050 0.000 1.049 200 V CA 0.928 63.251 62.300 0.038 0.000 1.024 200 V CB -0.255 31.572 31.823 0.007 0.000 0.648 200 V HN 0.177 nan 8.190 nan 0.000 0.447 201 I N 0.353 120.905 120.570 -0.029 0.000 2.151 201 I HA -0.250 3.940 4.170 0.034 0.000 0.243 201 I C 2.365 178.378 176.117 -0.173 0.000 1.080 201 I CA 1.879 63.075 61.300 -0.174 0.000 1.339 201 I CB -1.370 36.377 38.000 -0.422 0.000 1.039 201 I HN 0.351 nan 8.210 nan 0.000 0.409 202 D N -0.093 120.259 120.400 -0.081 0.000 2.116 202 D HA -0.258 4.402 4.640 0.034 0.000 0.193 202 D C 2.134 178.460 176.300 0.044 0.000 0.998 202 D CA 1.399 55.398 54.000 -0.002 0.000 0.836 202 D CB -0.498 40.345 40.800 0.073 0.000 0.951 202 D HN 0.385 nan 8.370 nan 0.000 0.449 203 Y N 1.364 121.648 120.300 -0.028 0.000 2.181 203 Y HA -0.220 4.351 4.550 0.034 0.000 0.288 203 Y C 2.400 178.290 175.900 -0.017 0.000 1.146 203 Y CA 1.835 59.925 58.100 -0.016 0.000 1.164 203 Y CB -0.394 38.057 38.460 -0.015 0.000 0.982 203 Y HN -0.086 nan 8.280 nan 0.000 0.515 204 T N 1.734 116.348 114.554 0.100 0.000 2.622 204 T HA -0.229 4.142 4.350 0.034 0.000 0.266 204 T C 1.971 176.657 174.700 -0.024 0.000 1.047 204 T CA 2.406 64.531 62.100 0.042 0.000 1.159 204 T CB -0.745 68.202 68.868 0.131 0.000 0.863 204 T HN 0.599 nan 8.240 nan 0.000 0.422 205 I N -1.517 119.027 120.570 -0.045 0.000 2.315 205 I HA -0.054 4.136 4.170 0.034 0.000 0.248 205 I C 1.039 177.137 176.117 -0.032 0.000 1.117 205 I CA 0.724 61.995 61.300 -0.049 0.000 1.404 205 I CB -0.244 37.661 38.000 -0.158 0.000 1.071 205 I HN 0.043 nan 8.210 nan 0.000 0.419 206 K N 0.922 121.298 120.400 -0.040 0.000 1.957 206 K HA -0.269 4.072 4.320 0.034 0.000 0.155 206 K C 0.382 177.006 176.600 0.040 0.000 1.342 206 K CA 1.889 58.158 56.287 -0.029 0.000 0.382 206 K CB -1.770 30.680 32.500 -0.084 0.000 0.664 206 K HN 0.374 nan 8.250 nan 0.000 0.799 207 D N 0.763 121.128 120.400 -0.058 0.000 2.368 207 D HA 0.187 4.847 4.640 0.034 0.000 0.218 207 D C 1.373 177.466 176.300 -0.344 0.000 1.112 207 D CA 0.881 54.744 54.000 -0.228 0.000 0.834 207 D CB -0.168 40.515 40.800 -0.195 0.000 0.953 207 D HN 0.588 nan 8.370 nan 0.000 0.505 208 G N 0.505 109.225 108.800 -0.134 0.000 2.679 208 G HA2 -0.141 3.839 3.960 0.034 0.000 0.212 208 G HA3 -0.141 3.839 3.960 0.034 0.000 0.212 208 G C 0.682 175.582 174.900 0.000 0.000 1.137 208 G CA 0.088 45.151 45.100 -0.062 0.000 0.787 208 G HN 0.314 nan 8.290 nan 0.000 0.534 209 Y N -0.259 120.065 120.300 0.041 0.000 2.357 209 Y HA 0.615 5.184 4.550 0.031 0.000 0.340 209 Y C 0.061 175.973 175.900 0.020 0.000 1.260 209 Y CA -1.549 56.590 58.100 0.064 0.000 1.425 209 Y CB 0.779 39.307 38.460 0.114 0.000 1.326 209 Y HN 0.001 nan 8.280 nan 0.000 0.580 210 E N 1.342 121.620 120.200 0.130 0.000 2.222 210 E HA 0.271 4.641 4.350 0.034 0.000 0.267 210 E C -1.488 174.864 176.600 -0.414 0.000 0.884 210 E CA -0.952 55.432 56.400 -0.027 0.000 0.764 210 E CB 2.179 32.014 29.700 0.225 0.000 1.169 210 E HN 0.719 nan 8.360 nan 0.000 0.413 211 E N 2.578 122.652 120.200 -0.209 0.000 2.224 211 E HA 0.223 4.593 4.350 0.034 0.000 0.265 211 E C -1.420 175.146 176.600 -0.057 0.000 0.878 211 E CA -0.601 55.638 56.400 -0.269 0.000 0.759 211 E CB 1.208 30.850 29.700 -0.097 0.000 1.164 211 E HN 0.348 nan 8.360 nan 0.000 0.414 212 D N 2.938 123.370 120.400 0.053 0.000 2.527 212 D HA 0.219 4.879 4.640 0.034 0.000 0.233 212 D C -0.733 175.622 176.300 0.092 0.000 1.063 212 D CA -0.519 53.523 54.000 0.069 0.000 0.880 212 D CB 1.780 42.595 40.800 0.026 0.000 1.457 212 D HN 0.428 nan 8.370 nan 0.000 0.475 213 E N 0.482 120.687 120.200 0.009 0.000 2.343 213 E HA 0.298 4.668 4.350 0.034 0.000 0.269 213 E C -0.880 175.691 176.600 -0.048 0.000 1.047 213 E CA -0.199 56.257 56.400 0.093 0.000 0.874 213 E CB 0.949 30.695 29.700 0.077 0.000 1.033 213 E HN 0.289 nan 8.360 nan 0.000 0.409 214 Y N 0.970 121.388 120.300 0.196 0.000 2.373 214 Y HA 0.246 4.810 4.550 0.022 0.000 0.336 214 Y C -0.299 175.701 175.900 0.167 0.000 0.979 214 Y CA -0.817 57.411 58.100 0.213 0.000 1.080 214 Y CB 1.458 40.087 38.460 0.283 0.000 1.190 214 Y HN 0.457 nan 8.280 nan 0.000 0.446 215 N N 2.267 121.119 118.700 0.254 0.000 2.495 215 N HA 0.494 5.255 4.740 0.034 0.000 0.280 215 N C -1.028 174.615 175.510 0.221 0.000 1.168 215 N CA -0.947 52.222 53.050 0.199 0.000 0.978 215 N CB 1.026 39.592 38.487 0.133 0.000 1.191 215 N HN 0.418 nan 8.380 nan 0.000 0.497 216 L N 1.177 122.513 121.223 0.188 0.000 2.578 216 L HA -0.008 4.352 4.340 0.034 0.000 0.279 216 L C 1.543 178.558 176.870 0.242 0.000 1.227 216 L CA 0.663 55.627 54.840 0.208 0.000 0.900 216 L CB -0.277 41.945 42.059 0.271 0.000 1.144 216 L HN 1.056 nan 8.230 nan 0.000 0.496 217 G N 1.799 110.756 108.800 0.261 0.000 2.313 217 G HA2 -0.213 3.768 3.960 0.034 0.000 0.215 217 G HA3 -0.213 3.768 3.960 0.034 0.000 0.215 217 G C 0.092 175.214 174.900 0.370 0.000 1.023 217 G CA -0.263 45.029 45.100 0.321 0.000 0.626 217 G HN 0.594 nan 8.290 nan 0.000 0.503 218 D N 1.512 122.121 120.400 0.348 0.000 2.362 218 D HA 0.678 5.338 4.640 0.034 0.000 0.242 218 D C 0.641 177.267 176.300 0.544 0.000 1.132 218 D CA 1.148 55.402 54.000 0.423 0.000 0.907 218 D CB 1.472 42.546 40.800 0.457 0.000 1.195 218 D HN 1.024 nan 8.370 nan 0.000 0.429 219 A N 0.578 123.760 122.820 0.603 0.000 2.593 219 A HA 0.645 4.986 4.320 0.034 0.000 0.290 219 A C -1.767 176.294 177.584 0.795 0.000 1.126 219 A CA -0.731 51.690 52.037 0.640 0.000 0.695 219 A CB 1.342 20.729 19.000 0.645 0.000 1.290 219 A HN 0.357 nan 8.150 nan 0.000 0.414 220 F N 0.704 121.020 119.950 0.610 0.000 2.493 220 F HA 0.709 5.259 4.527 0.037 0.000 0.329 220 F C -1.413 174.730 175.800 0.572 0.000 1.126 220 F CA -1.490 56.816 58.000 0.510 0.000 0.937 220 F CB 1.399 40.553 39.000 0.257 0.000 1.146 220 F HN 0.479 nan 8.300 nan 0.000 0.442 221 F N 8.894 128.724 119.950 -0.200 0.000 2.458 221 F HA 0.706 5.252 4.527 0.032 0.000 0.336 221 F C -1.743 173.893 175.800 -0.273 0.000 1.114 221 F CA -1.368 56.556 58.000 -0.126 0.000 0.987 221 F CB 0.977 39.960 39.000 -0.028 0.000 1.130 221 F HN 0.348 nan 8.300 nan 0.000 0.458 222 F N 4.051 123.375 119.950 -1.043 0.000 2.650 222 F HA 0.462 5.010 4.527 0.035 0.000 0.310 222 F C -1.275 174.180 175.800 -0.575 0.000 1.112 222 F CA -1.582 55.993 58.000 -0.708 0.000 0.986 222 F CB 0.200 38.836 39.000 -0.606 0.000 1.285 222 F HN 0.488 nan 8.300 nan 0.000 0.440 223 N N 1.385 119.922 118.700 -0.273 0.000 2.379 223 N HA 0.217 4.977 4.740 0.034 0.000 0.260 223 N C 0.232 175.507 175.510 -0.391 0.000 1.254 223 N CA -0.325 52.457 53.050 -0.447 0.000 0.958 223 N CB 0.768 39.135 38.487 -0.200 0.000 1.208 223 N HN 0.883 nan 8.380 nan 0.000 0.532 224 K N -1.362 118.609 120.400 -0.715 0.000 2.487 224 K HA 0.021 4.362 4.320 0.034 0.000 0.192 224 K C -0.126 176.365 176.600 -0.181 0.000 1.027 224 K CA 0.649 56.649 56.287 -0.478 0.000 1.054 224 K CB -0.294 31.663 32.500 -0.904 0.000 0.824 224 K HN 0.499 nan 8.250 nan 0.000 0.510 225 Y N 0.554 120.921 120.300 0.112 0.000 2.458 225 Y HA 0.213 4.784 4.550 0.034 0.000 0.256 225 Y C 0.373 176.465 175.900 0.320 0.000 1.159 225 Y CA -1.082 57.158 58.100 0.234 0.000 1.261 225 Y CB 0.369 38.907 38.460 0.129 0.000 1.119 225 Y HN -0.198 nan 8.280 nan 0.000 0.524 226 V N 2.628 122.794 119.914 0.419 0.000 2.455 226 V HA 0.024 4.165 4.120 0.034 0.000 0.273 226 V C 0.032 176.395 176.094 0.449 0.000 1.045 226 V CA -0.749 61.820 62.300 0.450 0.000 0.976 226 V CB 0.908 33.009 31.823 0.462 0.000 0.993 226 V HN 0.093 nan 8.190 nan 0.000 0.475 227 L N 8.020 129.451 121.223 0.346 0.000 2.360 227 L HA 0.425 4.786 4.340 0.034 0.000 0.276 227 L C 0.055 177.101 176.870 0.294 0.000 1.121 227 L CA 0.772 55.705 54.840 0.155 0.000 0.845 227 L CB -0.011 41.846 42.059 -0.336 0.000 1.143 227 L HN 0.885 nan 8.230 nan 0.000 0.452 228 H N 3.270 122.359 119.070 0.032 0.000 3.017 228 H HA 0.635 5.211 4.556 0.033 0.000 0.346 228 H C -1.749 173.346 175.328 -0.388 0.000 1.286 228 H CA -0.951 55.018 56.048 -0.131 0.000 1.120 228 H CB 1.488 31.009 29.762 -0.402 0.000 1.860 228 H HN 0.679 nan 8.280 nan 0.000 0.542 229 Q N 0.626 120.030 119.800 -0.661 0.000 2.534 229 Q HA 0.572 4.932 4.340 0.034 0.000 0.290 229 Q C -1.440 174.212 176.000 -0.580 0.000 0.991 229 Q CA -1.109 54.255 55.803 -0.731 0.000 0.783 229 Q CB 1.752 29.768 28.738 -1.204 0.000 1.470 229 Q HN 0.553 nan 8.270 nan 0.000 0.406 230 S N 0.422 115.870 115.700 -0.420 0.000 2.592 230 S HA 0.474 4.964 4.470 0.034 0.000 0.271 230 S C -0.198 174.198 174.600 -0.340 0.000 1.326 230 S CA -0.645 57.370 58.200 -0.308 0.000 1.024 230 S CB 1.007 64.102 63.200 -0.174 0.000 0.921 230 S HN 0.397 nan 8.310 nan 0.000 0.527 231 V N 3.457 123.224 119.914 -0.244 0.000 2.667 231 V HA 0.398 4.538 4.120 0.034 0.000 0.308 231 V C -2.351 173.687 176.094 -0.093 0.000 1.048 231 V CA -2.284 59.893 62.300 -0.204 0.000 0.928 231 V CB 1.306 33.027 31.823 -0.170 0.000 1.004 231 V HN 0.632 nan 8.190 nan 0.000 0.444 232 P HA 0.171 nan 4.420 nan 0.000 0.271 232 P C -0.792 176.529 177.300 0.035 0.000 1.216 232 P CA -0.296 62.799 63.100 -0.008 0.000 0.776 232 P CB 0.465 32.155 31.700 -0.017 0.000 0.881 233 L N 3.380 124.650 121.223 0.078 0.000 2.278 233 L HA 0.269 4.629 4.340 0.034 0.000 0.287 233 L C 0.405 177.350 176.870 0.125 0.000 1.072 233 L CA -0.267 54.645 54.840 0.119 0.000 0.819 233 L CB -0.186 41.954 42.059 0.135 0.000 1.176 233 L HN 0.196 nan 8.230 nan 0.000 0.435 234 K N 6.757 127.240 120.400 0.138 0.000 2.350 234 K HA 0.322 4.663 4.320 0.034 0.000 0.279 234 K C -2.310 174.434 176.600 0.241 0.000 1.027 234 K CA -1.401 54.967 56.287 0.136 0.000 0.969 234 K CB 0.678 33.203 32.500 0.042 0.000 0.954 234 K HN 0.423 nan 8.250 nan 0.000 0.474 235 P HA 0.062 nan 4.420 nan 0.000 0.271 235 P C 0.198 177.618 177.300 0.201 0.000 1.233 235 P CA 0.369 63.554 63.100 0.142 0.000 0.789 235 P CB 0.514 32.268 31.700 0.089 0.000 0.951 236 G N -0.858 107.991 108.800 0.083 0.000 2.194 236 G HA2 -0.245 3.736 3.960 0.034 0.000 0.236 236 G HA3 -0.245 3.736 3.960 0.034 0.000 0.236 236 G C 0.299 175.080 174.900 -0.200 0.000 0.987 236 G CA 0.389 45.517 45.100 0.046 0.000 0.635 236 G HN 0.577 nan 8.290 nan 0.000 0.520 237 L N -0.206 120.712 121.223 -0.508 0.000 2.588 237 L HA 0.582 4.942 4.340 0.034 0.000 0.194 237 L C 0.579 177.087 176.870 -0.604 0.000 1.070 237 L CA 0.724 55.089 54.840 -0.791 0.000 0.852 237 L CB 0.167 41.372 42.059 -1.424 0.000 1.199 237 L HN 0.254 nan 8.230 nan 0.000 0.486 238 H N -0.047 118.933 119.070 -0.150 0.000 2.637 238 H HA 0.401 5.001 4.556 0.072 0.000 0.363 238 H C 0.156 175.458 175.328 -0.042 0.000 1.131 238 H CA -0.725 55.279 56.048 -0.073 0.000 1.183 238 H CB 1.942 31.675 29.762 -0.049 0.000 1.637 238 H HN -0.131 nan 8.280 nan 0.000 0.531 239 K N 1.085 121.541 120.400 0.092 0.000 2.057 239 K HA -0.000 4.340 4.320 0.034 0.000 0.206 239 K C 0.519 177.141 176.600 0.036 0.000 1.050 239 K CA 0.647 56.960 56.287 0.043 0.000 0.935 239 K CB 0.172 32.682 32.500 0.017 0.000 0.715 239 K HN 0.354 nan 8.250 nan 0.000 0.439 240 L N 0.048 121.292 121.223 0.034 0.000 2.466 240 L HA 0.343 4.704 4.340 0.034 0.000 0.258 240 L C -1.562 175.281 176.870 -0.046 0.000 0.973 240 L CA -0.813 54.020 54.840 -0.011 0.000 0.826 240 L CB 1.943 43.973 42.059 -0.048 0.000 1.372 240 L HN 0.030 nan 8.230 nan 0.000 0.409 241 R N 2.429 122.897 120.500 -0.052 0.000 2.437 241 R HA 0.819 5.179 4.340 0.034 0.000 0.310 241 R C -1.344 174.910 176.300 -0.077 0.000 0.955 241 R CA -0.466 55.565 56.100 -0.116 0.000 0.851 241 R CB 1.423 31.693 30.300 -0.050 0.000 1.161 241 R HN 0.621 nan 8.270 nan 0.000 0.446 242 R N 2.191 122.616 120.500 -0.125 0.000 2.732 242 R HA 0.855 5.215 4.340 0.034 0.000 0.278 242 R C -1.014 175.202 176.300 -0.140 0.000 0.976 242 R CA -0.889 55.154 56.100 -0.094 0.000 0.963 242 R CB 2.368 32.597 30.300 -0.118 0.000 1.150 242 R HN 0.795 nan 8.270 nan 0.000 0.478 243 A N 1.964 124.729 122.820 -0.093 0.000 2.455 243 A HA 0.528 4.868 4.320 0.034 0.000 0.300 243 A C -1.693 175.861 177.584 -0.050 0.000 1.040 243 A CA -0.575 51.300 52.037 -0.270 0.000 0.697 243 A CB 0.997 19.665 19.000 -0.553 0.000 1.265 243 A HN 0.691 nan 8.150 nan 0.000 0.407 244 F N 2.779 122.576 119.950 -0.255 0.000 2.420 244 F HA 0.663 5.209 4.527 0.031 0.000 0.342 244 F C -0.689 175.095 175.800 -0.027 0.000 1.113 244 F CA -0.505 57.422 58.000 -0.121 0.000 1.059 244 F CB 1.538 40.469 39.000 -0.115 0.000 1.128 244 F HN 0.379 nan 8.300 nan 0.000 0.475 245 V N 7.254 126.832 119.914 -0.560 0.000 2.531 245 V HA 0.391 4.531 4.120 0.034 0.000 0.301 245 V C -0.452 175.360 176.094 -0.470 0.000 1.034 245 V CA -0.709 61.448 62.300 -0.238 0.000 0.865 245 V CB 1.581 33.516 31.823 0.187 0.000 0.995 245 V HN 0.542 nan 8.190 nan 0.000 0.424 246 I N 5.558 125.965 120.570 -0.272 0.000 2.354 246 I HA 0.531 4.721 4.170 0.034 0.000 0.292 246 I C 0.226 176.251 176.117 -0.154 0.000 0.989 246 I CA -0.420 60.742 61.300 -0.230 0.000 1.188 246 I CB 1.262 39.192 38.000 -0.118 0.000 1.342 246 I HN 0.407 nan 8.210 nan 0.000 0.457 247 R N 7.116 127.455 120.500 -0.269 0.000 2.265 247 R HA 0.643 5.003 4.340 0.034 0.000 0.319 247 R C -0.970 175.277 176.300 -0.089 0.000 1.006 247 R CA -0.615 55.296 56.100 -0.315 0.000 0.880 247 R CB 0.723 30.407 30.300 -1.028 0.000 1.077 247 R HN 0.544 nan 8.270 nan 0.000 0.454 248 L N 2.627 123.908 121.223 0.096 0.000 2.346 248 L HA 0.627 4.988 4.340 0.034 0.000 0.274 248 L C 0.420 177.422 176.870 0.221 0.000 1.007 248 L CA -1.205 53.732 54.840 0.162 0.000 0.818 248 L CB 1.895 44.062 42.059 0.180 0.000 1.284 248 L HN 0.341 nan 8.230 nan 0.000 0.424 249 V N -1.997 118.059 119.914 0.237 0.000 3.204 249 V HA 0.603 4.743 4.120 0.034 0.000 0.316 249 V C -0.864 175.396 176.094 0.277 0.000 1.160 249 V CA -0.796 61.645 62.300 0.234 0.000 1.044 249 V CB 2.012 33.972 31.823 0.228 0.000 1.136 249 V HN 0.751 nan 8.190 nan 0.000 0.455 250 D N -1.201 119.376 120.400 0.295 0.000 2.283 250 D HA 0.257 4.918 4.640 0.034 0.000 0.248 250 D C 0.634 177.074 176.300 0.233 0.000 1.072 250 D CA -0.286 53.862 54.000 0.246 0.000 0.929 250 D CB 1.052 41.979 40.800 0.212 0.000 1.182 250 D HN 0.644 nan 8.370 nan 0.000 0.433 251 Y N 1.415 121.768 120.300 0.088 0.000 2.228 251 Y HA -0.223 4.347 4.550 0.034 0.000 0.285 251 Y C 0.986 176.948 175.900 0.103 0.000 1.178 251 Y CA 1.914 60.054 58.100 0.066 0.000 1.202 251 Y CB 0.142 38.611 38.460 0.014 0.000 0.974 251 Y HN 0.458 nan 8.280 nan 0.000 0.527 252 D N -0.852 119.660 120.400 0.187 0.000 2.340 252 D HA 0.062 4.722 4.640 0.034 0.000 0.217 252 D C 0.171 176.675 176.300 0.340 0.000 1.081 252 D CA 0.276 54.434 54.000 0.264 0.000 0.842 252 D CB -0.090 40.873 40.800 0.270 0.000 0.934 252 D HN 0.129 nan 8.370 nan 0.000 0.511 253 T N 1.487 116.176 114.554 0.226 0.000 2.916 253 T HA 0.208 4.578 4.350 0.034 0.000 0.303 253 T C 0.735 175.503 174.700 0.112 0.000 1.025 253 T CA 0.042 62.238 62.100 0.159 0.000 1.142 253 T CB 1.033 69.993 68.868 0.153 0.000 0.947 253 T HN -0.036 nan 8.240 nan 0.000 0.544 254 R N 1.607 122.118 120.500 0.017 0.000 2.732 254 R HA 0.579 4.939 4.340 0.034 0.000 0.278 254 R C -0.619 175.694 176.300 0.022 0.000 0.976 254 R CA -0.982 55.078 56.100 -0.067 0.000 0.963 254 R CB 1.279 31.449 30.300 -0.217 0.000 1.150 254 R HN 0.346 nan 8.270 nan 0.000 0.478 255 V N 1.613 121.553 119.914 0.042 0.000 2.715 255 V HA -0.029 4.111 4.120 0.034 0.000 0.299 255 V C 0.220 176.361 176.094 0.078 0.000 1.054 255 V CA 0.287 62.654 62.300 0.112 0.000 1.077 255 V CB 0.910 32.794 31.823 0.101 0.000 0.972 255 V HN 0.674 nan 8.190 nan 0.000 0.484 256 D N 3.287 123.759 120.400 0.120 0.000 2.472 256 D HA 0.208 4.868 4.640 0.034 0.000 0.234 256 D C 0.955 177.327 176.300 0.120 0.000 1.088 256 D CA -0.308 53.755 54.000 0.104 0.000 0.882 256 D CB 1.120 41.992 40.800 0.120 0.000 1.037 256 D HN 0.635 nan 8.370 nan 0.000 0.520 257 E N 1.947 122.198 120.200 0.085 0.000 2.204 257 E HA -0.184 4.186 4.350 0.034 0.000 0.194 257 E C 1.276 177.928 176.600 0.087 0.000 0.989 257 E CA 0.664 57.112 56.400 0.079 0.000 0.824 257 E CB 0.475 30.205 29.700 0.050 0.000 0.756 257 E HN 0.641 nan 8.360 nan 0.000 0.477 258 E N 1.369 121.619 120.200 0.083 0.000 2.046 258 E HA -0.194 4.176 4.350 0.034 0.000 0.190 258 E C 2.235 178.896 176.600 0.102 0.000 0.982 258 E CA 0.736 57.183 56.400 0.078 0.000 0.800 258 E CB 0.047 29.785 29.700 0.063 0.000 0.756 258 E HN 0.013 nan 8.360 nan 0.000 0.449 259 R N 0.174 120.757 120.500 0.138 0.000 2.092 259 R HA -0.138 4.223 4.340 0.034 0.000 0.231 259 R C 2.500 178.955 176.300 0.258 0.000 1.119 259 R CA 1.058 57.270 56.100 0.185 0.000 0.970 259 R CB -0.274 30.176 30.300 0.249 0.000 0.864 259 R HN 0.274 nan 8.270 nan 0.000 0.440 260 L N 0.494 121.861 121.223 0.239 0.000 2.042 260 L HA -0.048 4.312 4.340 0.034 0.000 0.210 260 L C 2.106 179.095 176.870 0.198 0.000 1.076 260 L CA 2.369 57.353 54.840 0.240 0.000 0.749 260 L CB -1.028 41.133 42.059 0.170 0.000 0.893 260 L HN 0.288 nan 8.230 nan 0.000 0.432 261 G N -0.703 108.180 108.800 0.139 0.000 2.418 261 G HA2 -0.229 3.751 3.960 0.034 0.000 0.217 261 G HA3 -0.229 3.751 3.960 0.034 0.000 0.217 261 G C 1.639 176.607 174.900 0.114 0.000 1.158 261 G CA 0.980 46.144 45.100 0.106 0.000 0.771 261 G HN 0.430 nan 8.290 nan 0.000 0.545 262 L N -0.913 120.369 121.223 0.098 0.000 2.012 262 L HA -0.041 4.319 4.340 0.034 0.000 0.210 262 L C 2.668 179.588 176.870 0.082 0.000 1.073 262 L CA 0.940 55.800 54.840 0.034 0.000 0.748 262 L CB -0.387 41.632 42.059 -0.067 0.000 0.891 262 L HN 0.120 nan 8.230 nan 0.000 0.431 263 F N 0.109 120.135 119.950 0.126 0.000 2.134 263 F HA -0.225 4.322 4.527 0.034 0.000 0.299 263 F C 2.766 178.646 175.800 0.134 0.000 1.097 263 F CA 1.602 59.700 58.000 0.165 0.000 1.264 263 F CB -0.538 38.551 39.000 0.149 0.000 1.001 263 F HN -0.008 nan 8.300 nan 0.000 0.479 264 S N -0.315 115.561 115.700 0.294 0.000 2.356 264 S HA -0.258 4.233 4.470 0.034 0.000 0.223 264 S C 1.969 176.664 174.600 0.158 0.000 1.032 264 S CA 1.619 59.923 58.200 0.173 0.000 1.005 264 S CB -0.395 62.868 63.200 0.105 0.000 0.867 264 S HN 0.201 nan 8.310 nan 0.000 0.449 265 K N 0.798 121.290 120.400 0.153 0.000 2.032 265 K HA -0.145 4.196 4.320 0.034 0.000 0.209 265 K C 2.000 178.717 176.600 0.196 0.000 1.048 265 K CA 1.311 57.684 56.287 0.142 0.000 0.927 265 K CB -0.620 31.948 32.500 0.114 0.000 0.712 265 K HN 0.381 nan 8.250 nan 0.000 0.441 266 Y N 0.686 121.028 120.300 0.070 0.000 2.145 266 Y HA -0.136 4.434 4.550 0.034 0.000 0.286 266 Y C 2.468 178.448 175.900 0.133 0.000 1.145 266 Y CA 1.759 59.898 58.100 0.065 0.000 1.148 266 Y CB -1.055 37.394 38.460 -0.018 0.000 0.981 266 Y HN 0.201 nan 8.280 nan 0.000 0.507 267 S N -0.313 115.380 115.700 -0.012 0.000 2.359 267 S HA -0.344 4.146 4.470 0.034 0.000 0.224 267 S C 2.175 176.796 174.600 0.035 0.000 1.035 267 S CA 1.913 60.077 58.200 -0.059 0.000 1.018 267 S CB -0.588 62.666 63.200 0.088 0.000 0.876 267 S HN 0.733 nan 8.310 nan 0.000 0.448 268 Q N -0.190 119.662 119.800 0.086 0.000 2.061 268 Q HA -0.159 4.201 4.340 0.034 0.000 0.204 268 Q C 2.171 178.234 176.000 0.105 0.000 0.984 268 Q CA 1.928 57.789 55.803 0.097 0.000 0.846 268 Q CB -0.395 28.401 28.738 0.097 0.000 0.902 268 Q HN 0.552 nan 8.270 nan 0.000 0.421 269 L N 0.190 121.485 121.223 0.120 0.000 2.046 269 L HA -0.214 4.146 4.340 0.034 0.000 0.208 269 L C 2.377 179.302 176.870 0.092 0.000 1.077 269 L CA 2.193 57.117 54.840 0.140 0.000 0.747 269 L CB -0.841 41.339 42.059 0.202 0.000 0.896 269 L HN 0.450 nan 8.230 nan 0.000 0.432 270 H N -0.824 118.215 119.070 -0.052 0.000 2.326 270 H HA -0.112 4.464 4.556 0.034 0.000 0.301 270 H C 2.228 177.634 175.328 0.130 0.000 1.081 270 H CA 1.756 57.800 56.048 -0.006 0.000 1.334 270 H CB 0.074 29.704 29.762 -0.220 0.000 1.385 270 H HN 0.594 nan 8.280 nan 0.000 0.504 271 S N 0.486 116.295 115.700 0.181 0.000 2.368 271 S HA -0.171 4.319 4.470 0.034 0.000 0.225 271 S C 2.360 177.001 174.600 0.068 0.000 1.030 271 S CA 1.208 59.487 58.200 0.131 0.000 0.999 271 S CB -0.435 62.839 63.200 0.124 0.000 0.844 271 S HN 0.389 nan 8.310 nan 0.000 0.459 272 R N -0.418 120.125 120.500 0.071 0.000 2.081 272 R HA -0.109 4.251 4.340 0.034 0.000 0.235 272 R C 2.337 178.651 176.300 0.023 0.000 1.131 272 R CA 1.586 57.721 56.100 0.059 0.000 0.960 272 R CB -0.508 29.848 30.300 0.094 0.000 0.856 272 R HN 0.592 nan 8.270 nan 0.000 0.436 273 Y N -0.521 119.684 120.300 -0.159 0.000 2.220 273 Y HA -0.170 4.401 4.550 0.034 0.000 0.291 273 Y C 1.055 176.686 175.900 -0.449 0.000 1.129 273 Y CA 1.492 59.392 58.100 -0.334 0.000 1.161 273 Y CB -0.006 38.081 38.460 -0.620 0.000 0.997 273 Y HN 0.076 nan 8.280 nan 0.000 0.522 274 Y N 0.927 121.118 120.300 -0.181 0.000 2.466 274 Y HA 0.148 4.719 4.550 0.035 0.000 0.272 274 Y C 0.276 176.080 175.900 -0.160 0.000 1.169 274 Y CA -0.126 57.834 58.100 -0.234 0.000 1.285 274 Y CB 0.014 38.297 38.460 -0.295 0.000 1.078 274 Y HN -0.118 nan 8.280 nan 0.000 0.523 275 K N 0.968 121.353 120.400 -0.025 0.000 3.393 275 K HA -0.167 4.173 4.320 0.034 0.000 0.272 275 K C -0.138 176.476 176.600 0.023 0.000 1.004 275 K CA 1.059 57.339 56.287 -0.012 0.000 0.764 275 K CB -2.572 29.904 32.500 -0.039 0.000 1.373 275 K HN 0.504 nan 8.250 nan 0.000 0.458 276 T N -2.536 112.046 114.554 0.047 0.000 2.932 276 T HA 0.692 5.062 4.350 0.034 0.000 0.289 276 T C -0.328 174.399 174.700 0.045 0.000 1.039 276 T CA -1.235 60.895 62.100 0.050 0.000 1.024 276 T CB 2.225 71.140 68.868 0.078 0.000 1.090 276 T HN 0.131 nan 8.240 nan 0.000 0.496 277 L N 2.531 123.770 121.223 0.027 0.000 2.384 277 L HA 0.526 4.886 4.340 0.034 0.000 0.261 277 L C -2.626 174.240 176.870 -0.007 0.000 1.024 277 L CA -2.424 52.429 54.840 0.021 0.000 0.899 277 L CB 0.576 42.643 42.059 0.014 0.000 1.243 277 L HN 0.526 nan 8.230 nan 0.000 0.449 278 P HA 0.212 nan 4.420 nan 0.000 0.262 278 P C -0.826 176.350 177.300 -0.207 0.000 1.199 278 P CA 0.280 63.300 63.100 -0.134 0.000 0.763 278 P CB 0.307 31.982 31.700 -0.042 0.000 0.790 279 R N 2.874 123.181 120.500 -0.320 0.000 2.460 279 R HA 0.529 4.889 4.340 0.034 0.000 0.303 279 R C -0.732 175.304 176.300 -0.439 0.000 0.968 279 R CA -0.571 55.391 56.100 -0.230 0.000 0.889 279 R CB 1.139 31.375 30.300 -0.108 0.000 1.123 279 R HN 0.444 nan 8.270 nan 0.000 0.455 280 Y N 0.665 120.968 120.300 0.005 0.000 2.391 280 Y HA 0.243 4.813 4.550 0.034 0.000 0.341 280 Y C 0.315 176.215 175.900 0.001 0.000 0.965 280 Y CA -1.085 57.017 58.100 0.004 0.000 1.067 280 Y CB 1.519 39.966 38.460 -0.022 0.000 1.199 280 Y HN 0.418 nan 8.280 nan 0.000 0.450 281 N N 3.420 122.205 118.700 0.142 0.000 2.458 281 N HA 0.011 4.771 4.740 0.034 0.000 0.258 281 N C -0.431 175.124 175.510 0.075 0.000 1.219 281 N CA 0.064 53.164 53.050 0.082 0.000 0.902 281 N CB 0.758 39.288 38.487 0.072 0.000 1.076 281 N HN 0.575 nan 8.380 nan 0.000 0.455 282 K N 1.537 121.963 120.400 0.043 0.000 2.448 282 K HA -0.070 4.271 4.320 0.034 0.000 0.278 282 K C -0.121 176.485 176.600 0.011 0.000 1.009 282 K CA 0.226 56.525 56.287 0.019 0.000 0.995 282 K CB 0.388 32.893 32.500 0.009 0.000 0.917 282 K HN 0.519 nan 8.250 nan 0.000 0.481 283 D N 0.578 120.959 120.400 -0.031 0.000 3.017 283 D HA -0.135 4.525 4.640 0.034 0.000 0.220 283 D C -0.417 175.878 176.300 -0.008 0.000 1.141 283 D CA 1.126 55.093 54.000 -0.055 0.000 0.848 283 D CB -1.407 39.395 40.800 0.004 0.000 1.102 283 D HN 0.670 nan 8.370 nan 0.000 0.427 284 S N -1.318 114.378 115.700 -0.007 0.000 2.564 284 S HA 0.339 4.829 4.470 0.034 0.000 0.278 284 S C 1.607 176.151 174.600 -0.093 0.000 1.333 284 S CA -0.635 57.570 58.200 0.008 0.000 1.048 284 S CB 2.356 65.590 63.200 0.057 0.000 0.900 284 S HN -0.005 nan 8.310 nan 0.000 0.505 285 V N 2.991 122.850 119.914 -0.092 0.000 2.427 285 V HA -0.118 4.022 4.120 0.034 0.000 0.248 285 V C 2.295 178.104 176.094 -0.475 0.000 1.051 285 V CA 1.668 63.840 62.300 -0.215 0.000 1.048 285 V CB -0.964 30.774 31.823 -0.142 0.000 0.666 285 V HN 0.866 nan 8.190 nan 0.000 0.456 286 L N 0.006 120.933 121.223 -0.493 0.000 2.012 286 L HA -0.134 4.226 4.340 0.034 0.000 0.210 286 L C 2.390 178.970 176.870 -0.484 0.000 1.073 286 L CA 1.928 56.409 54.840 -0.597 0.000 0.748 286 L CB -0.600 41.210 42.059 -0.416 0.000 0.891 286 L HN 0.128 nan 8.230 nan 0.000 0.431 287 V N -0.271 119.396 119.914 -0.411 0.000 2.287 287 V HA -0.368 3.773 4.120 0.034 0.000 0.248 287 V C 2.618 178.548 176.094 -0.274 0.000 1.053 287 V CA 2.218 64.302 62.300 -0.360 0.000 1.027 287 V CB -0.621 31.023 31.823 -0.298 0.000 0.646 287 V HN 0.639 nan 8.190 nan 0.000 0.447 288 M N -0.243 119.199 119.600 -0.262 0.000 2.108 288 M HA -0.167 4.334 4.480 0.034 0.000 0.261 288 M C 2.031 178.206 176.300 -0.210 0.000 1.066 288 M CA 2.103 57.271 55.300 -0.219 0.000 1.107 288 M CB -0.145 32.326 32.600 -0.216 0.000 1.356 288 M HN 0.247 nan 8.290 nan 0.000 0.406 289 V N -0.406 119.326 119.914 -0.302 0.000 2.548 289 V HA -0.180 3.960 4.120 0.034 0.000 0.249 289 V C 2.471 178.448 176.094 -0.195 0.000 1.055 289 V CA 1.827 63.961 62.300 -0.276 0.000 1.065 289 V CB -0.513 31.016 31.823 -0.490 0.000 0.681 289 V HN 0.602 nan 8.190 nan 0.000 0.462 290 S N -0.475 115.093 115.700 -0.220 0.000 2.382 290 S HA -0.183 4.307 4.470 0.034 0.000 0.228 290 S C 2.194 176.731 174.600 -0.106 0.000 1.027 290 S CA 1.504 59.614 58.200 -0.150 0.000 0.991 290 S CB -0.151 62.941 63.200 -0.180 0.000 0.823 290 S HN 0.535 nan 8.310 nan 0.000 0.469 291 R N 0.506 120.937 120.500 -0.116 0.000 2.062 291 R HA 0.036 4.397 4.340 0.034 0.000 0.231 291 R C 2.684 178.950 176.300 -0.057 0.000 1.136 291 R CA 1.289 57.341 56.100 -0.080 0.000 0.948 291 R CB -0.651 29.599 30.300 -0.084 0.000 0.845 291 R HN 0.454 nan 8.270 nan 0.000 0.430 292 A N 0.496 123.279 122.820 -0.060 0.000 1.917 292 A HA -0.176 4.165 4.320 0.034 0.000 0.219 292 A C 2.317 179.886 177.584 -0.025 0.000 1.182 292 A CA 1.794 53.809 52.037 -0.036 0.000 0.633 292 A CB -0.706 18.273 19.000 -0.034 0.000 0.819 292 A HN 0.166 nan 8.150 nan 0.000 0.448 293 V N -0.534 119.361 119.914 -0.032 0.000 2.358 293 V HA -0.279 3.861 4.120 0.034 0.000 0.246 293 V C 2.682 178.769 176.094 -0.011 0.000 1.047 293 V CA 2.299 64.590 62.300 -0.015 0.000 1.035 293 V CB -0.693 31.123 31.823 -0.011 0.000 0.658 293 V HN 0.755 nan 8.190 nan 0.000 0.452 294 Q N -0.188 119.599 119.800 -0.021 0.000 2.167 294 Q HA -0.183 4.178 4.340 0.034 0.000 0.202 294 Q C 2.228 178.222 176.000 -0.010 0.000 0.970 294 Q CA 1.430 57.224 55.803 -0.015 0.000 0.855 294 Q CB -0.026 28.698 28.738 -0.023 0.000 0.911 294 Q HN 0.555 nan 8.270 nan 0.000 0.438 295 K N -0.719 119.673 120.400 -0.013 0.000 2.283 295 K HA 0.029 4.369 4.320 0.034 0.000 0.202 295 K C 0.237 176.836 176.600 -0.002 0.000 1.048 295 K CA 0.614 56.897 56.287 -0.007 0.000 0.948 295 K CB 0.110 32.605 32.500 -0.009 0.000 0.742 295 K HN 0.350 nan 8.250 nan 0.000 0.458 296 G N 0.978 109.778 108.800 -0.001 0.000 3.067 296 G HA2 -0.161 3.820 3.960 0.034 0.000 0.686 296 G HA3 -0.161 3.820 3.960 0.034 0.000 0.686 296 G C -1.022 173.881 174.900 0.006 0.000 1.119 296 G CA -0.999 44.104 45.100 0.004 0.000 0.790 296 G HN 0.049 nan 8.290 nan 0.000 0.605 297 L N 2.059 123.287 121.223 0.009 0.000 2.307 297 L HA 0.444 4.805 4.340 0.034 0.000 0.282 297 L C 1.707 178.587 176.870 0.017 0.000 1.051 297 L CA -0.868 53.979 54.840 0.012 0.000 0.804 297 L CB 1.592 43.659 42.059 0.013 0.000 1.197 297 L HN 0.773 nan 8.230 nan 0.000 0.431 298 K N 0.664 121.078 120.400 0.022 0.000 2.137 298 K HA 0.027 4.367 4.320 0.034 0.000 0.202 298 K C 0.619 177.244 176.600 0.040 0.000 1.052 298 K CA 0.515 56.819 56.287 0.028 0.000 0.961 298 K CB 0.395 32.911 32.500 0.027 0.000 0.741 298 K HN 0.514 nan 8.250 nan 0.000 0.452 299 S N -0.439 115.291 115.700 0.051 0.000 2.599 299 S HA 0.309 4.799 4.470 0.034 0.000 0.294 299 S C -2.249 172.379 174.600 0.046 0.000 1.094 299 S CA -1.765 56.486 58.200 0.085 0.000 0.931 299 S CB 1.628 64.912 63.200 0.141 0.000 1.093 299 S HN -0.121 nan 8.310 nan 0.000 0.488 300 P HA 0.094 nan 4.420 nan 0.000 0.227 300 P C -0.396 176.786 177.300 -0.197 0.000 1.161 300 P CA 0.474 63.477 63.100 -0.163 0.000 0.788 300 P CB -0.076 31.421 31.700 -0.339 0.000 0.822 301 Y N -0.156 120.140 120.300 -0.007 0.000 2.319 301 Y HA 0.124 4.694 4.550 0.034 0.000 0.328 301 Y C 2.178 178.067 175.900 -0.018 0.000 1.133 301 Y CA -0.381 57.703 58.100 -0.027 0.000 1.265 301 Y CB 0.511 38.918 38.460 -0.089 0.000 1.218 301 Y HN -0.278 nan 8.280 nan 0.000 0.508 302 L N 2.463 123.776 121.223 0.150 0.000 2.042 302 L HA -0.269 4.092 4.340 0.034 0.000 0.210 302 L C 2.502 179.411 176.870 0.065 0.000 1.076 302 L CA 1.683 56.595 54.840 0.120 0.000 0.749 302 L CB -0.330 41.828 42.059 0.166 0.000 0.893 302 L HN 0.746 nan 8.230 nan 0.000 0.432 303 R N -0.468 120.039 120.500 0.010 0.000 2.139 303 R HA -0.185 4.175 4.340 0.034 0.000 0.243 303 R C 0.986 177.256 176.300 -0.050 0.000 1.145 303 R CA 1.831 57.879 56.100 -0.086 0.000 0.976 303 R CB -0.610 29.480 30.300 -0.350 0.000 0.866 303 R HN 0.283 nan 8.270 nan 0.000 0.449 304 D N 0.696 121.094 120.400 -0.004 0.000 2.328 304 D HA 0.168 4.828 4.640 0.034 0.000 0.226 304 D C 0.412 176.725 176.300 0.020 0.000 1.066 304 D CA 0.186 54.192 54.000 0.010 0.000 0.861 304 D CB 0.068 40.894 40.800 0.043 0.000 0.912 304 D HN 0.284 nan 8.370 nan 0.000 0.521 305 I N 1.465 122.049 120.570 0.022 0.000 2.634 305 I HA -0.006 4.185 4.170 0.034 0.000 0.284 305 I C -1.114 175.012 176.117 0.015 0.000 1.124 305 I CA -1.560 59.752 61.300 0.021 0.000 1.417 305 I CB 1.208 39.222 38.000 0.023 0.000 1.396 305 I HN -0.280 nan 8.210 nan 0.000 0.571 306 P HA -0.195 nan 4.420 nan 0.000 0.216 306 P C 1.540 178.854 177.300 0.024 0.000 1.153 306 P CA 1.395 64.507 63.100 0.020 0.000 0.848 306 P CB -0.053 31.664 31.700 0.029 0.000 0.787 307 H N -0.313 118.729 119.070 -0.046 0.000 2.353 307 H HA -0.070 4.506 4.556 0.034 0.000 0.300 307 H C 1.663 176.928 175.328 -0.104 0.000 1.090 307 H CA 1.285 57.294 56.048 -0.066 0.000 1.327 307 H CB -0.238 29.488 29.762 -0.061 0.000 1.383 307 H HN -0.138 nan 8.280 nan 0.000 0.508 308 V N 1.160 121.031 119.914 -0.072 0.000 2.270 308 V HA -0.257 3.884 4.120 0.034 0.000 0.245 308 V C 2.721 178.729 176.094 -0.144 0.000 1.043 308 V CA 2.159 64.384 62.300 -0.125 0.000 1.014 308 V CB -0.669 31.142 31.823 -0.019 0.000 0.645 308 V HN 0.353 nan 8.190 nan 0.000 0.447 309 Q N 0.303 120.053 119.800 -0.083 0.000 2.096 309 Q HA -0.271 4.090 4.340 0.034 0.000 0.204 309 Q C 2.163 178.112 176.000 -0.084 0.000 0.982 309 Q CA 2.099 57.866 55.803 -0.060 0.000 0.850 309 Q CB -0.400 28.318 28.738 -0.033 0.000 0.901 309 Q HN 0.711 nan 8.270 nan 0.000 0.422 310 Q N -0.910 118.816 119.800 -0.123 0.000 2.124 310 Q HA -0.085 4.275 4.340 0.034 0.000 0.202 310 Q C 1.215 177.109 176.000 -0.177 0.000 0.977 310 Q CA 1.740 57.466 55.803 -0.130 0.000 0.850 310 Q CB 0.064 28.724 28.738 -0.130 0.000 0.901 310 Q HN 0.597 nan 8.270 nan 0.000 0.429 311 T N -2.099 112.266 114.554 -0.316 0.000 3.223 311 T HA 0.181 4.551 4.350 0.034 0.000 0.259 311 T C 1.210 175.761 174.700 -0.248 0.000 1.015 311 T CA -0.300 61.563 62.100 -0.395 0.000 0.908 311 T CB 0.187 68.465 68.868 -0.984 0.000 1.054 311 T HN 0.027 nan 8.240 nan 0.000 0.567 312 L N 1.608 122.754 121.223 -0.129 0.000 2.093 312 L HA 0.253 4.614 4.340 0.034 0.000 0.208 312 L C 2.671 179.542 176.870 0.001 0.000 1.085 312 L CA 1.813 56.627 54.840 -0.043 0.000 0.755 312 L CB -0.947 41.120 42.059 0.012 0.000 0.904 312 L HN 0.390 nan 8.230 nan 0.000 0.435 313 A N -0.508 122.314 122.820 0.002 0.000 1.902 313 A HA -0.131 4.209 4.320 0.034 0.000 0.217 313 A C 2.428 180.034 177.584 0.038 0.000 1.181 313 A CA 1.731 53.780 52.037 0.019 0.000 0.623 313 A CB -1.141 17.869 19.000 0.017 0.000 0.818 313 A HN 0.531 nan 8.150 nan 0.000 0.443 314 A N -0.387 122.473 122.820 0.067 0.000 2.015 314 A HA -0.116 4.225 4.320 0.034 0.000 0.219 314 A C 2.151 179.802 177.584 0.111 0.000 1.163 314 A CA 1.339 53.450 52.037 0.123 0.000 0.646 314 A CB -0.385 18.786 19.000 0.285 0.000 0.806 314 A HN 0.566 nan 8.150 nan 0.000 0.448 315 R N -1.408 119.138 120.500 0.077 0.000 2.275 315 R HA 0.230 4.590 4.340 0.034 0.000 0.199 315 R C 0.249 176.586 176.300 0.061 0.000 0.989 315 R CA 0.355 56.500 56.100 0.075 0.000 1.016 315 R CB -0.048 30.282 30.300 0.049 0.000 0.918 315 R HN 0.493 nan 8.270 nan 0.000 0.473 316 M N -0.746 118.882 119.600 0.046 0.000 2.796 316 M HA 0.443 4.943 4.480 0.034 0.000 0.303 316 M C -0.222 176.082 176.300 0.007 0.000 1.240 316 M CA -1.110 54.211 55.300 0.034 0.000 0.831 316 M CB 1.514 34.137 32.600 0.038 0.000 1.750 316 M HN -0.100 nan 8.290 nan 0.000 0.484 317 A N 0.908 123.722 122.820 -0.010 0.000 2.492 317 A HA 0.549 4.890 4.320 0.034 0.000 0.236 317 A C 0.346 177.916 177.584 -0.024 0.000 1.078 317 A CA 0.068 52.090 52.037 -0.024 0.000 0.773 317 A CB -0.139 18.839 19.000 -0.036 0.000 1.023 317 A HN 0.899 nan 8.150 nan 0.000 0.504 318 A N 0.000 122.805 122.820 -0.025 0.000 2.254 318 A HA 0.000 4.340 4.320 0.034 0.000 0.244 318 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 318 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 318 A HN 0.000 nan 8.150 nan 0.000 0.486