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 1pd5_1_B DATA FIRST_RESID 3 DATA SEQUENCE KKITGYTTVD ISQWHRKEHF EAFQSVAQCT YNQTVQLDIT AFLKTVKKNK DATA SEQUENCE HKFYPAFIHI LARLMNAHPE FRMAMKDGEL VIWDSVHPCY TVFHEQTETF DATA SEQUENCE SSLWSEYHDD FRQFLHIYSQ DVACYGENLA YFPKGFIENM FFVSANPWVS DATA SEQUENCE FTSFDLNVAN MDNFFAPVFT MGKYYTQGDK VLMPLAIQVH HAVCDGFHVG DATA SEQUENCE RMLNELQQYC DEWQGG 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.629 176.600 0.048 0.000 0.988 3 K CA 0.000 56.318 56.287 0.051 0.000 0.838 3 K CB 0.000 32.523 32.500 0.039 0.000 1.064 4 K N 2.393 122.822 120.400 0.049 0.000 2.276 4 K HA 0.382 4.695 4.320 -0.011 0.000 0.285 4 K C -0.465 176.143 176.600 0.012 0.000 1.062 4 K CA -0.427 55.886 56.287 0.043 0.000 0.918 4 K CB 0.378 32.910 32.500 0.055 0.000 1.055 4 K HN 0.255 nan 8.250 nan 0.000 0.477 5 I N 2.295 122.884 120.570 0.032 0.000 2.428 5 I HA 0.228 4.391 4.170 -0.011 0.000 0.296 5 I C 0.707 176.869 176.117 0.076 0.000 0.985 5 I CA -0.480 60.839 61.300 0.032 0.000 1.260 5 I CB 1.355 39.387 38.000 0.054 0.000 1.389 5 I HN 0.699 nan 8.210 nan 0.000 0.484 6 T N 1.848 116.459 114.554 0.096 0.000 2.952 6 T HA 0.893 5.237 4.350 -0.011 0.000 0.286 6 T C 0.109 174.978 174.700 0.281 0.000 1.024 6 T CA -0.602 61.598 62.100 0.167 0.000 1.029 6 T CB 1.716 70.684 68.868 0.166 0.000 1.094 6 T HN 0.696 nan 8.240 nan 0.000 0.515 7 G N -0.136 108.822 108.800 0.264 0.000 2.938 7 G HA2 0.761 4.714 3.960 -0.011 0.000 0.258 7 G HA3 0.761 4.714 3.960 -0.011 0.000 0.258 7 G C -1.492 173.650 174.900 0.403 0.000 1.356 7 G CA -1.082 44.180 45.100 0.271 0.000 1.052 7 G HN 1.189 nan 8.290 nan 0.000 0.550 8 Y N -2.933 117.424 120.300 0.096 0.000 2.687 8 Y HA 0.640 5.184 4.550 -0.009 0.000 0.338 8 Y C -0.709 175.148 175.900 -0.071 0.000 1.189 8 Y CA -1.005 57.100 58.100 0.009 0.000 1.097 8 Y CB 1.159 39.553 38.460 -0.111 0.000 1.342 8 Y HN 0.815 nan 8.280 nan 0.000 0.461 9 T N -0.119 114.466 114.554 0.051 0.000 2.879 9 T HA 0.430 4.773 4.350 -0.011 0.000 0.290 9 T C -0.640 174.017 174.700 -0.070 0.000 0.993 9 T CA -0.518 61.549 62.100 -0.054 0.000 0.975 9 T CB 1.405 70.221 68.868 -0.087 0.000 0.981 9 T HN 0.912 nan 8.240 nan 0.000 0.439 10 T N 3.538 118.055 114.554 -0.062 0.000 2.908 10 T HA 0.253 4.596 4.350 -0.011 0.000 0.301 10 T C 0.229 174.810 174.700 -0.199 0.000 1.019 10 T CA 0.033 62.072 62.100 -0.101 0.000 1.152 10 T CB 0.007 68.835 68.868 -0.067 0.000 0.966 10 T HN 0.610 nan 8.240 nan 0.000 0.540 11 V N 5.400 125.138 119.914 -0.293 0.000 2.432 11 V HA 0.135 4.248 4.120 -0.011 0.000 0.271 11 V C 0.599 176.489 176.094 -0.340 0.000 1.046 11 V CA -0.690 61.356 62.300 -0.424 0.000 0.945 11 V CB 1.389 32.779 31.823 -0.722 0.000 0.992 11 V HN 0.787 nan 8.190 nan 0.000 0.471 12 D N 4.538 124.772 120.400 -0.276 0.000 2.383 12 D HA 0.164 4.797 4.640 -0.011 0.000 0.245 12 D C 0.944 177.162 176.300 -0.135 0.000 1.263 12 D CA 0.216 54.116 54.000 -0.166 0.000 0.936 12 D CB 0.629 41.356 40.800 -0.122 0.000 1.053 12 D HN 0.484 nan 8.370 nan 0.000 0.507 13 I N 1.904 122.418 120.570 -0.095 0.000 2.252 13 I HA -0.258 3.906 4.170 -0.011 0.000 0.245 13 I C 2.373 178.566 176.117 0.128 0.000 1.102 13 I CA 0.923 62.239 61.300 0.026 0.000 1.385 13 I CB -0.096 37.939 38.000 0.058 0.000 1.064 13 I HN 0.388 nan 8.210 nan 0.000 0.414 14 S N 0.037 115.779 115.700 0.070 0.000 2.465 14 S HA -0.194 4.270 4.470 -0.011 0.000 0.241 14 S C 1.700 176.344 174.600 0.075 0.000 1.000 14 S CA 0.927 59.172 58.200 0.075 0.000 0.964 14 S CB -0.205 63.023 63.200 0.046 0.000 0.763 14 S HN 0.425 nan 8.310 nan 0.000 0.512 15 Q N -0.658 119.175 119.800 0.054 0.000 2.247 15 Q HA 0.247 4.581 4.340 -0.011 0.000 0.204 15 Q C -0.703 175.340 176.000 0.071 0.000 0.872 15 Q CA -0.122 55.705 55.803 0.040 0.000 0.951 15 Q CB 0.004 28.730 28.738 -0.020 0.000 1.099 15 Q HN 0.726 nan 8.270 nan 0.000 0.501 16 W N 1.784 123.037 121.300 -0.079 0.000 2.331 16 W HA 0.186 4.838 4.660 -0.013 0.000 0.306 16 W C 0.778 177.293 176.519 -0.006 0.000 1.162 16 W CA -0.973 56.308 57.345 -0.107 0.000 1.232 16 W CB 0.522 29.931 29.460 -0.084 0.000 1.235 16 W HN 0.188 nan 8.180 nan 0.000 0.479 17 H N 3.867 123.069 119.070 0.221 0.000 2.492 17 H HA -0.122 4.427 4.556 -0.012 0.000 0.296 17 H C 1.423 176.686 175.328 -0.108 0.000 1.095 17 H CA 1.617 57.690 56.048 0.041 0.000 1.281 17 H CB 0.138 29.913 29.762 0.022 0.000 1.374 17 H HN 0.390 nan 8.280 nan 0.000 0.545 18 R N 0.849 121.078 120.500 -0.451 0.000 2.393 18 R HA 0.025 4.359 4.340 -0.011 0.000 0.244 18 R C 1.932 178.026 176.300 -0.344 0.000 0.920 18 R CA 0.131 55.928 56.100 -0.506 0.000 1.076 18 R CB 0.348 30.046 30.300 -1.005 0.000 1.119 18 R HN 0.175 nan 8.270 nan 0.000 0.524 19 K N 2.083 122.402 120.400 -0.135 0.000 2.107 19 K HA -0.249 4.065 4.320 -0.011 0.000 0.211 19 K C 1.598 178.229 176.600 0.051 0.000 1.049 19 K CA 1.907 58.248 56.287 0.091 0.000 0.927 19 K CB -0.086 32.529 32.500 0.192 0.000 0.714 19 K HN 0.181 nan 8.250 nan 0.000 0.452 20 E N -0.703 119.463 120.200 -0.056 0.000 2.047 20 E HA -0.190 4.154 4.350 -0.011 0.000 0.191 20 E C 1.909 178.312 176.600 -0.329 0.000 0.987 20 E CA 1.345 57.618 56.400 -0.212 0.000 0.799 20 E CB -0.132 29.375 29.700 -0.321 0.000 0.752 20 E HN 0.626 nan 8.360 nan 0.000 0.449 21 H N -0.467 118.553 119.070 -0.084 0.000 2.319 21 H HA -0.167 4.381 4.556 -0.013 0.000 0.297 21 H C 1.779 177.138 175.328 0.053 0.000 1.097 21 H CA 1.815 57.855 56.048 -0.013 0.000 1.285 21 H CB -0.545 29.249 29.762 0.053 0.000 1.368 21 H HN 0.222 nan 8.280 nan 0.000 0.495 22 F N 1.687 121.613 119.950 -0.040 0.000 2.095 22 F HA -0.201 4.322 4.527 -0.007 0.000 0.298 22 F C 1.965 177.810 175.800 0.074 0.000 1.104 22 F CA 1.595 59.598 58.000 0.004 0.000 1.232 22 F CB 0.070 39.056 39.000 -0.024 0.000 0.987 22 F HN 0.158 nan 8.300 nan 0.000 0.475 23 E N -0.010 120.153 120.200 -0.062 0.000 2.230 23 E HA -0.042 4.301 4.350 -0.011 0.000 0.192 23 E C 2.247 178.723 176.600 -0.207 0.000 0.987 23 E CA 0.595 56.909 56.400 -0.143 0.000 0.841 23 E CB -0.222 29.462 29.700 -0.028 0.000 0.783 23 E HN 0.506 nan 8.360 nan 0.000 0.481 24 A N 0.990 123.643 122.820 -0.278 0.000 1.855 24 A HA -0.102 4.211 4.320 -0.011 0.000 0.215 24 A C 1.690 179.006 177.584 -0.446 0.000 1.191 24 A CA 0.908 52.686 52.037 -0.432 0.000 0.613 24 A CB -0.748 17.851 19.000 -0.667 0.000 0.829 24 A HN 0.200 nan 8.150 nan 0.000 0.442 25 F N -0.187 119.692 119.950 -0.120 0.000 2.771 25 F HA -0.030 4.487 4.527 -0.017 0.000 0.299 25 F C 2.276 178.082 175.800 0.009 0.000 1.177 25 F CA 0.521 58.494 58.000 -0.045 0.000 1.450 25 F CB 0.288 39.285 39.000 -0.004 0.000 1.114 25 F HN 0.229 nan 8.300 nan 0.000 0.587 26 Q N -0.822 118.952 119.800 -0.042 0.000 2.352 26 Q HA 0.070 4.403 4.340 -0.011 0.000 0.212 26 Q C 1.762 177.760 176.000 -0.002 0.000 0.888 26 Q CA 0.883 56.662 55.803 -0.040 0.000 0.934 26 Q CB 0.567 29.120 28.738 -0.308 0.000 1.093 26 Q HN 0.443 nan 8.270 nan 0.000 0.523 27 S N -1.905 113.772 115.700 -0.039 0.000 2.679 27 S HA 0.162 4.626 4.470 -0.011 0.000 0.258 27 S C 1.235 175.816 174.600 -0.031 0.000 1.068 27 S CA 0.395 58.575 58.200 -0.032 0.000 1.115 27 S CB 0.521 63.688 63.200 -0.055 0.000 1.078 27 S HN 0.080 nan 8.310 nan 0.000 0.603 28 V N -2.893 116.994 119.914 -0.045 0.000 3.601 28 V HA 0.570 4.684 4.120 -0.011 0.000 0.188 28 V C 1.672 177.734 176.094 -0.054 0.000 1.532 28 V CA 0.174 62.443 62.300 -0.051 0.000 1.069 28 V CB -0.393 31.387 31.823 -0.073 0.000 1.084 28 V HN 0.377 nan 8.190 nan 0.000 0.537 29 A N 0.709 123.455 122.820 -0.124 0.000 2.261 29 A HA 0.176 4.490 4.320 -0.011 0.000 0.208 29 A C 1.111 178.772 177.584 0.128 0.000 1.223 29 A CA 0.740 52.727 52.037 -0.083 0.000 0.833 29 A CB -0.689 18.085 19.000 -0.377 0.000 0.830 29 A HN 0.747 nan 8.150 nan 0.000 0.483 30 Q N 1.019 120.887 119.800 0.113 0.000 2.275 30 Q HA 0.197 4.531 4.340 -0.011 0.000 0.293 30 Q C -0.212 175.884 176.000 0.160 0.000 1.129 30 Q CA 0.213 56.134 55.803 0.197 0.000 0.971 30 Q CB -0.247 28.591 28.738 0.166 0.000 1.098 30 Q HN 0.709 nan 8.270 nan 0.000 0.386 31 C N 1.141 120.547 119.300 0.177 0.000 2.971 31 C HA 0.859 5.313 4.460 -0.011 0.000 0.310 31 C C 0.061 175.002 174.990 -0.082 0.000 1.285 31 C CA -0.913 58.157 59.018 0.087 0.000 1.593 31 C CB 1.641 29.496 27.740 0.191 0.000 2.076 31 C HN 0.737 nan 8.230 nan 0.000 0.472 32 T N 0.409 114.943 114.554 -0.034 0.000 2.940 32 T HA 0.832 5.175 4.350 -0.011 0.000 0.288 32 T C -1.231 173.527 174.700 0.097 0.000 1.033 32 T CA -0.162 61.905 62.100 -0.056 0.000 1.033 32 T CB 1.008 69.869 68.868 -0.012 0.000 1.079 32 T HN 1.001 nan 8.240 nan 0.000 0.496 33 Y N 0.255 120.535 120.300 -0.034 0.000 2.615 33 Y HA 0.776 5.311 4.550 -0.023 0.000 0.341 33 Y C -1.022 174.876 175.900 -0.004 0.000 1.089 33 Y CA -1.389 56.696 58.100 -0.026 0.000 1.049 33 Y CB 1.015 39.438 38.460 -0.061 0.000 1.296 33 Y HN 0.510 nan 8.280 nan 0.000 0.470 34 N N 0.737 119.566 118.700 0.216 0.000 2.240 34 N HA 0.532 5.266 4.740 -0.011 0.000 0.302 34 N C -1.916 173.709 175.510 0.191 0.000 1.106 34 N CA -1.031 52.099 53.050 0.134 0.000 0.778 34 N CB 2.212 40.758 38.487 0.099 0.000 1.431 34 N HN 0.726 nan 8.380 nan 0.000 0.479 35 Q N -0.351 119.548 119.800 0.166 0.000 2.377 35 Q HA 0.631 4.964 4.340 -0.011 0.000 0.279 35 Q C -1.649 174.460 176.000 0.182 0.000 1.049 35 Q CA -0.784 55.117 55.803 0.163 0.000 0.825 35 Q CB 1.813 30.651 28.738 0.167 0.000 1.401 35 Q HN 0.390 nan 8.270 nan 0.000 0.404 36 T N 1.377 116.048 114.554 0.195 0.000 2.876 36 T HA 0.626 4.970 4.350 -0.011 0.000 0.289 36 T C -1.349 173.471 174.700 0.201 0.000 1.014 36 T CA -0.508 61.748 62.100 0.260 0.000 0.986 36 T CB 1.835 70.910 68.868 0.345 0.000 1.021 36 T HN 0.452 nan 8.240 nan 0.000 0.458 37 V N 2.485 122.516 119.914 0.195 0.000 3.074 37 V HA 0.497 4.611 4.120 -0.011 0.000 0.314 37 V C -1.234 174.932 176.094 0.121 0.000 1.117 37 V CA -0.823 61.559 62.300 0.137 0.000 1.014 37 V CB 2.385 34.279 31.823 0.118 0.000 1.057 37 V HN 0.755 nan 8.190 nan 0.000 0.438 38 Q N 4.018 123.876 119.800 0.096 0.000 2.509 38 Q HA 0.411 4.744 4.340 -0.011 0.000 0.230 38 Q C -0.650 175.377 176.000 0.044 0.000 1.089 38 Q CA -0.162 55.688 55.803 0.079 0.000 0.901 38 Q CB 1.411 30.221 28.738 0.120 0.000 1.208 38 Q HN 0.546 nan 8.270 nan 0.000 0.529 39 L N 2.270 123.515 121.223 0.036 0.000 2.416 39 L HA 0.088 4.422 4.340 -0.011 0.000 0.272 39 L C 0.497 177.367 176.870 0.001 0.000 1.161 39 L CA -0.009 54.851 54.840 0.034 0.000 0.845 39 L CB 0.696 42.792 42.059 0.062 0.000 1.119 39 L HN 0.462 nan 8.230 nan 0.000 0.464 40 D N 5.276 125.681 120.400 0.007 0.000 2.339 40 D HA 0.177 4.810 4.640 -0.011 0.000 0.241 40 D C 0.344 176.665 176.300 0.034 0.000 1.183 40 D CA -0.234 53.763 54.000 -0.007 0.000 0.859 40 D CB 0.827 41.630 40.800 0.005 0.000 1.067 40 D HN 0.465 nan 8.370 nan 0.000 0.484 41 I N 0.787 121.376 120.570 0.032 0.000 3.707 41 I HA 0.180 4.344 4.170 -0.011 0.000 0.330 41 I C 0.932 177.126 176.117 0.127 0.000 1.572 41 I CA -0.608 60.780 61.300 0.147 0.000 1.104 41 I CB 0.471 38.616 38.000 0.241 0.000 1.240 41 I HN 0.006 nan 8.210 nan 0.000 0.475 42 T N 1.539 116.120 114.554 0.045 0.000 2.652 42 T HA -0.172 4.171 4.350 -0.011 0.000 0.267 42 T C 2.125 176.850 174.700 0.043 0.000 1.039 42 T CA 2.318 64.423 62.100 0.009 0.000 1.153 42 T CB -0.081 68.785 68.868 -0.003 0.000 0.863 42 T HN 0.623 nan 8.240 nan 0.000 0.428 43 A N 1.007 123.877 122.820 0.084 0.000 1.854 43 A HA 0.052 4.365 4.320 -0.011 0.000 0.214 43 A C 2.033 179.701 177.584 0.140 0.000 1.192 43 A CA 1.251 53.341 52.037 0.089 0.000 0.611 43 A CB -1.082 17.977 19.000 0.098 0.000 0.832 43 A HN 0.410 nan 8.150 nan 0.000 0.442 44 F N 0.608 120.602 119.950 0.074 0.000 2.063 44 F HA -0.242 4.279 4.527 -0.010 0.000 0.298 44 F C 2.024 177.896 175.800 0.119 0.000 1.109 44 F CA 1.913 59.988 58.000 0.123 0.000 1.212 44 F CB -0.475 38.597 39.000 0.121 0.000 0.973 44 F HN 0.193 nan 8.300 nan 0.000 0.480 45 L N 0.018 121.291 121.223 0.083 0.000 1.990 45 L HA -0.325 4.009 4.340 -0.011 0.000 0.213 45 L C 2.577 179.391 176.870 -0.093 0.000 1.072 45 L CA 2.117 56.940 54.840 -0.029 0.000 0.755 45 L CB -0.600 41.410 42.059 -0.082 0.000 0.889 45 L HN 0.191 nan 8.230 nan 0.000 0.432 46 K N -0.935 119.430 120.400 -0.058 0.000 2.001 46 K HA -0.214 4.100 4.320 -0.011 0.000 0.214 46 K C 1.848 178.395 176.600 -0.087 0.000 1.050 46 K CA 2.469 58.721 56.287 -0.058 0.000 0.934 46 K CB -0.394 32.084 32.500 -0.038 0.000 0.718 46 K HN 0.389 nan 8.250 nan 0.000 0.443 47 T N 0.858 115.348 114.554 -0.107 0.000 2.649 47 T HA -0.197 4.146 4.350 -0.011 0.000 0.268 47 T C 1.961 176.563 174.700 -0.164 0.000 1.036 47 T CA 1.770 63.773 62.100 -0.160 0.000 1.157 47 T CB -0.491 68.274 68.868 -0.172 0.000 0.861 47 T HN -0.032 nan 8.240 nan 0.000 0.445 48 V N 1.041 120.851 119.914 -0.173 0.000 2.261 48 V HA -0.185 3.928 4.120 -0.011 0.000 0.246 48 V C 2.563 178.639 176.094 -0.030 0.000 1.047 48 V CA 1.824 64.085 62.300 -0.066 0.000 1.015 48 V CB -0.551 31.171 31.823 -0.167 0.000 0.642 48 V HN 0.339 nan 8.190 nan 0.000 0.446 49 K N 0.477 120.856 120.400 -0.035 0.000 2.020 49 K HA -0.252 4.061 4.320 -0.011 0.000 0.212 49 K C 2.253 178.819 176.600 -0.056 0.000 1.050 49 K CA 2.226 58.501 56.287 -0.020 0.000 0.929 49 K CB -0.377 32.109 32.500 -0.023 0.000 0.714 49 K HN 0.504 nan 8.250 nan 0.000 0.443 50 K N 0.775 121.126 120.400 -0.081 0.000 1.984 50 K HA -0.102 4.212 4.320 -0.011 0.000 0.209 50 K C 0.356 176.873 176.600 -0.139 0.000 1.046 50 K CA 1.139 57.368 56.287 -0.097 0.000 0.934 50 K CB -0.296 32.150 32.500 -0.089 0.000 0.717 50 K HN 0.147 nan 8.250 nan 0.000 0.438 51 N N 1.298 119.880 118.700 -0.197 0.000 2.235 51 N HA -0.025 4.708 4.740 -0.011 0.000 0.231 51 N C -0.281 174.991 175.510 -0.397 0.000 1.330 51 N CA 0.314 53.174 53.050 -0.317 0.000 0.898 51 N CB 0.324 38.578 38.487 -0.389 0.000 1.151 51 N HN 0.167 nan 8.380 nan 0.000 0.472 52 K N 1.099 121.177 120.400 -0.536 0.000 3.045 52 K HA 0.200 4.513 4.320 -0.011 0.000 0.214 52 K C -0.766 175.748 176.600 -0.143 0.000 1.213 52 K CA -0.322 55.807 56.287 -0.263 0.000 1.111 52 K CB 0.110 32.545 32.500 -0.107 0.000 1.454 52 K HN 0.393 nan 8.250 nan 0.000 0.498 53 H N 1.047 120.186 119.070 0.116 0.000 2.481 53 H HA 0.205 4.755 4.556 -0.011 0.000 0.339 53 H C 0.283 175.725 175.328 0.191 0.000 1.131 53 H CA -0.463 55.699 56.048 0.190 0.000 1.301 53 H CB 0.973 30.894 29.762 0.264 0.000 1.476 53 H HN -0.081 nan 8.280 nan 0.000 0.529 54 K N 2.414 123.033 120.400 0.366 0.000 2.447 54 K HA -0.077 4.237 4.320 -0.011 0.000 0.281 54 K C 1.039 177.850 176.600 0.352 0.000 1.031 54 K CA 0.130 56.614 56.287 0.329 0.000 1.019 54 K CB 0.292 32.978 32.500 0.310 0.000 0.918 54 K HN 0.543 nan 8.250 nan 0.000 0.476 55 F N 3.269 123.356 119.950 0.229 0.000 2.091 55 F HA -0.354 4.166 4.527 -0.012 0.000 0.299 55 F C 2.104 178.101 175.800 0.329 0.000 1.103 55 F CA 1.705 59.861 58.000 0.259 0.000 1.228 55 F CB -0.198 38.950 39.000 0.246 0.000 0.984 55 F HN 0.649 nan 8.300 nan 0.000 0.477 56 Y N 1.923 122.442 120.300 0.365 0.000 2.097 56 Y HA -0.112 4.430 4.550 -0.013 0.000 0.282 56 Y C -0.693 175.198 175.900 -0.016 0.000 1.152 56 Y CA 1.295 59.532 58.100 0.228 0.000 1.136 56 Y CB -2.093 36.481 38.460 0.189 0.000 0.975 56 Y HN 0.051 nan 8.280 nan 0.000 0.498 57 P HA -0.073 nan 4.420 nan 0.000 0.220 57 P C 1.391 178.722 177.300 0.051 0.000 1.152 57 P CA 1.999 64.815 63.100 -0.474 0.000 0.812 57 P CB -0.241 30.849 31.700 -1.016 0.000 0.792 58 A N -0.012 122.870 122.820 0.103 0.000 1.873 58 A HA -0.224 4.090 4.320 -0.011 0.000 0.218 58 A C 2.189 179.643 177.584 -0.216 0.000 1.193 58 A CA 1.658 53.582 52.037 -0.188 0.000 0.629 58 A CB -1.913 16.918 19.000 -0.283 0.000 0.826 58 A HN 0.110 nan 8.150 nan 0.000 0.447 59 F N 0.267 120.067 119.950 -0.251 0.000 2.102 59 F HA -0.127 4.393 4.527 -0.013 0.000 0.298 59 F C 2.094 177.708 175.800 -0.310 0.000 1.105 59 F CA 1.698 59.469 58.000 -0.381 0.000 1.239 59 F CB -0.238 38.564 39.000 -0.330 0.000 0.991 59 F HN 0.171 nan 8.300 nan 0.000 0.474 60 I N -0.663 119.853 120.570 -0.090 0.000 2.194 60 I HA -0.415 3.749 4.170 -0.011 0.000 0.246 60 I C 2.607 178.592 176.117 -0.221 0.000 1.093 60 I CA 1.906 63.119 61.300 -0.145 0.000 1.355 60 I CB -0.794 37.087 38.000 -0.198 0.000 1.046 60 I HN 0.282 nan 8.210 nan 0.000 0.413 61 H N 1.095 119.998 119.070 -0.278 0.000 2.387 61 H HA -0.122 4.428 4.556 -0.011 0.000 0.299 61 H C 2.397 177.514 175.328 -0.352 0.000 1.090 61 H CA 1.600 57.449 56.048 -0.331 0.000 1.332 61 H CB 0.171 29.926 29.762 -0.011 0.000 1.386 61 H HN 0.310 nan 8.280 nan 0.000 0.516 62 I N 0.581 120.801 120.570 -0.583 0.000 2.226 62 I HA -0.299 3.864 4.170 -0.011 0.000 0.245 62 I C 2.507 178.253 176.117 -0.618 0.000 1.100 62 I CA 0.754 61.666 61.300 -0.646 0.000 1.374 62 I CB -0.159 37.314 38.000 -0.879 0.000 1.057 62 I HN 0.231 nan 8.210 nan 0.000 0.413 63 L N 0.447 121.252 121.223 -0.697 0.000 2.017 63 L HA -0.191 4.143 4.340 -0.011 0.000 0.208 63 L C 2.839 179.345 176.870 -0.606 0.000 1.073 63 L CA 1.446 55.862 54.840 -0.706 0.000 0.745 63 L CB -0.736 40.955 42.059 -0.613 0.000 0.894 63 L HN 0.216 nan 8.230 nan 0.000 0.432 64 A N -0.044 122.569 122.820 -0.346 0.000 1.972 64 A HA -0.180 4.134 4.320 -0.011 0.000 0.219 64 A C 2.347 179.493 177.584 -0.730 0.000 1.169 64 A CA 1.288 53.068 52.037 -0.428 0.000 0.635 64 A CB -0.458 18.431 19.000 -0.186 0.000 0.810 64 A HN 0.347 nan 8.150 nan 0.000 0.446 65 R N -0.642 119.543 120.500 -0.524 0.000 2.115 65 R HA 0.015 4.349 4.340 -0.011 0.000 0.230 65 R C 1.847 177.968 176.300 -0.298 0.000 1.111 65 R CA 1.168 57.069 56.100 -0.332 0.000 0.976 65 R CB -0.446 29.797 30.300 -0.096 0.000 0.870 65 R HN 0.511 nan 8.270 nan 0.000 0.445 66 L N 0.016 121.001 121.223 -0.396 0.000 2.095 66 L HA -0.097 4.237 4.340 -0.011 0.000 0.204 66 L C 2.387 179.029 176.870 -0.380 0.000 1.080 66 L CA 0.734 55.353 54.840 -0.368 0.000 0.759 66 L CB -0.330 41.446 42.059 -0.471 0.000 0.914 66 L HN 0.081 nan 8.230 nan 0.000 0.439 67 M N -0.437 118.784 119.600 -0.632 0.000 2.202 67 M HA -0.168 4.305 4.480 -0.011 0.000 0.262 67 M C 1.459 177.554 176.300 -0.342 0.000 1.063 67 M CA 1.457 56.424 55.300 -0.556 0.000 1.097 67 M CB -1.306 30.698 32.600 -0.993 0.000 1.382 67 M HN 0.279 nan 8.290 nan 0.000 0.413 68 N N 0.040 118.459 118.700 -0.469 0.000 2.383 68 N HA 0.181 4.915 4.740 -0.011 0.000 0.192 68 N C 0.986 176.346 175.510 -0.251 0.000 1.141 68 N CA 0.479 53.299 53.050 -0.383 0.000 0.851 68 N CB 0.436 38.557 38.487 -0.610 0.000 0.976 68 N HN 0.317 nan 8.380 nan 0.000 0.465 69 A N -0.174 122.473 122.820 -0.289 0.000 2.382 69 A HA 0.129 4.443 4.320 -0.011 0.000 0.228 69 A C -0.044 177.165 177.584 -0.624 0.000 1.217 69 A CA 0.198 51.987 52.037 -0.414 0.000 0.923 69 A CB 0.300 19.012 19.000 -0.481 0.000 0.979 69 A HN 0.162 nan 8.150 nan 0.000 0.515 70 H N -0.709 118.383 119.070 0.036 0.000 2.934 70 H HA 0.231 4.781 4.556 -0.011 0.000 0.340 70 H C -2.390 172.931 175.328 -0.013 0.000 1.008 70 H CA -1.600 54.473 56.048 0.041 0.000 1.317 70 H CB 1.803 31.626 29.762 0.101 0.000 1.670 70 H HN 0.025 nan 8.280 nan 0.000 0.516 71 P HA -0.151 nan 4.420 nan 0.000 0.222 71 P C 1.296 178.508 177.300 -0.145 0.000 1.147 71 P CA 0.952 64.018 63.100 -0.058 0.000 0.790 71 P CB 0.410 32.060 31.700 -0.084 0.000 0.780 72 E N 0.055 120.091 120.200 -0.274 0.000 2.331 72 E HA -0.167 4.176 4.350 -0.011 0.000 0.199 72 E C 0.988 177.276 176.600 -0.519 0.000 1.008 72 E CA 0.974 57.076 56.400 -0.497 0.000 0.843 72 E CB -1.131 28.073 29.700 -0.826 0.000 0.761 72 E HN 0.345 nan 8.360 nan 0.000 0.507 73 F N 0.566 120.461 119.950 -0.091 0.000 2.727 73 F HA 0.317 4.835 4.527 -0.015 0.000 0.302 73 F C 1.577 177.352 175.800 -0.042 0.000 1.097 73 F CA -0.257 57.689 58.000 -0.090 0.000 1.330 73 F CB 0.477 39.401 39.000 -0.128 0.000 1.084 73 F HN -0.161 nan 8.300 nan 0.000 0.578 74 R N -0.179 120.384 120.500 0.105 0.000 2.659 74 R HA 0.307 4.640 4.340 -0.011 0.000 0.418 74 R C -0.087 176.262 176.300 0.082 0.000 1.076 74 R CA -0.161 56.042 56.100 0.171 0.000 1.093 74 R CB 0.389 30.775 30.300 0.144 0.000 1.400 74 R HN 0.247 nan 8.270 nan 0.000 0.583 75 M N 0.850 120.445 119.600 -0.009 0.000 2.228 75 M HA 0.422 4.895 4.480 -0.011 0.000 0.326 75 M C 0.158 176.533 176.300 0.125 0.000 1.122 75 M CA 0.113 55.369 55.300 -0.073 0.000 1.161 75 M CB 1.279 33.768 32.600 -0.185 0.000 1.437 75 M HN 0.132 nan 8.290 nan 0.000 0.465 76 A N 2.193 125.032 122.820 0.033 0.000 2.606 76 A HA 0.719 5.033 4.320 -0.011 0.000 0.293 76 A C -1.198 176.414 177.584 0.047 0.000 1.082 76 A CA -0.906 51.200 52.037 0.115 0.000 0.685 76 A CB 1.590 20.578 19.000 -0.019 0.000 1.284 76 A HN 0.734 nan 8.150 nan 0.000 0.408 77 M N 1.848 121.454 119.600 0.010 0.000 2.105 77 M HA 0.290 4.764 4.480 -0.011 0.000 0.350 77 M C -0.089 176.160 176.300 -0.085 0.000 1.308 77 M CA 0.204 55.487 55.300 -0.028 0.000 1.108 77 M CB 0.366 32.960 32.600 -0.009 0.000 1.622 77 M HN 0.708 nan 8.290 nan 0.000 0.468 78 K N 2.270 122.567 120.400 -0.172 0.000 2.156 78 K HA 0.170 4.483 4.320 -0.011 0.000 0.254 78 K C -0.218 176.322 176.600 -0.099 0.000 0.950 78 K CA -0.523 55.654 56.287 -0.183 0.000 0.849 78 K CB 1.117 33.350 32.500 -0.444 0.000 1.100 78 K HN 0.570 nan 8.250 nan 0.000 0.434 79 D N 2.874 123.247 120.400 -0.047 0.000 2.861 79 D HA -0.227 4.406 4.640 -0.011 0.000 0.216 79 D C 0.558 176.856 176.300 -0.003 0.000 1.220 79 D CA 1.808 55.803 54.000 -0.008 0.000 0.602 79 D CB -1.100 39.707 40.800 0.010 0.000 1.007 79 D HN 0.979 nan 8.370 nan 0.000 0.400 80 G N -0.173 108.625 108.800 -0.003 0.000 2.132 80 G HA2 -0.283 3.671 3.960 -0.011 0.000 0.234 80 G HA3 -0.283 3.671 3.960 -0.011 0.000 0.234 80 G C -0.046 174.865 174.900 0.019 0.000 0.989 80 G CA 0.213 45.322 45.100 0.016 0.000 0.676 80 G HN 0.500 nan 8.290 nan 0.000 0.522 81 E N -1.119 119.075 120.200 -0.010 0.000 2.343 81 E HA 0.475 4.819 4.350 -0.011 0.000 0.278 81 E C -0.760 175.796 176.600 -0.075 0.000 0.910 81 E CA -1.176 55.209 56.400 -0.026 0.000 0.757 81 E CB 2.200 31.875 29.700 -0.041 0.000 1.218 81 E HN 0.176 nan 8.360 nan 0.000 0.435 82 L N 2.549 123.716 121.223 -0.093 0.000 2.453 82 L HA 0.284 4.618 4.340 -0.011 0.000 0.272 82 L C -1.008 175.694 176.870 -0.279 0.000 1.182 82 L CA 0.351 55.087 54.840 -0.174 0.000 0.858 82 L CB 0.863 42.699 42.059 -0.371 0.000 1.120 82 L HN 0.336 nan 8.230 nan 0.000 0.474 83 V N 5.870 125.579 119.914 -0.342 0.000 3.049 83 V HA 0.468 4.582 4.120 -0.011 0.000 0.309 83 V C -0.518 175.302 176.094 -0.457 0.000 1.148 83 V CA -0.669 61.392 62.300 -0.398 0.000 0.990 83 V CB 2.468 33.949 31.823 -0.571 0.000 1.039 83 V HN 0.621 nan 8.190 nan 0.000 0.430 84 I N 2.732 123.092 120.570 -0.350 0.000 2.336 84 I HA 0.336 4.500 4.170 -0.011 0.000 0.292 84 I C -0.624 175.394 176.117 -0.164 0.000 0.991 84 I CA -0.119 61.018 61.300 -0.271 0.000 1.227 84 I CB 1.209 39.092 38.000 -0.194 0.000 1.366 84 I HN 0.571 nan 8.210 nan 0.000 0.466 85 W N 4.873 126.169 121.300 -0.006 0.000 2.215 85 W HA 0.185 4.837 4.660 -0.015 0.000 0.342 85 W C 1.169 177.693 176.519 0.009 0.000 1.237 85 W CA -0.602 56.764 57.345 0.034 0.000 1.283 85 W CB 0.490 29.947 29.460 -0.005 0.000 1.131 85 W HN 0.480 nan 8.180 nan 0.000 0.606 86 D N 0.248 120.839 120.400 0.318 0.000 2.277 86 D HA -0.021 4.612 4.640 -0.011 0.000 0.208 86 D C 0.243 176.592 176.300 0.082 0.000 0.962 86 D CA 0.992 55.081 54.000 0.148 0.000 0.865 86 D CB 0.440 41.315 40.800 0.125 0.000 0.939 86 D HN 0.070 nan 8.370 nan 0.000 0.510 87 S N -0.872 114.866 115.700 0.064 0.000 2.550 87 S HA 0.497 4.960 4.470 -0.011 0.000 0.270 87 S C -1.019 173.442 174.600 -0.232 0.000 1.145 87 S CA -0.841 57.286 58.200 -0.122 0.000 0.852 87 S CB 2.177 65.275 63.200 -0.170 0.000 1.119 87 S HN -0.015 nan 8.310 nan 0.000 0.465 88 V N 0.964 120.672 119.914 -0.344 0.000 2.864 88 V HA 0.738 4.852 4.120 -0.011 0.000 0.314 88 V C -1.210 174.644 176.094 -0.401 0.000 1.073 88 V CA -0.688 61.413 62.300 -0.332 0.000 0.956 88 V CB 1.822 33.624 31.823 -0.036 0.000 1.023 88 V HN 0.943 nan 8.190 nan 0.000 0.435 89 H N 2.473 121.550 119.070 0.012 0.000 2.495 89 H HA 0.557 5.106 4.556 -0.011 0.000 0.348 89 H C -2.724 172.576 175.328 -0.046 0.000 1.113 89 H CA -1.884 54.224 56.048 0.100 0.000 1.195 89 H CB 2.517 32.338 29.762 0.098 0.000 1.521 89 H HN 0.554 nan 8.280 nan 0.000 0.509 90 P HA 0.038 nan 4.420 nan 0.000 0.275 90 P C -0.278 177.005 177.300 -0.028 0.000 1.227 90 P CA -0.222 62.610 63.100 -0.447 0.000 0.781 90 P CB 1.002 32.589 31.700 -0.189 0.000 0.906 91 C N 6.142 125.324 119.300 -0.197 0.000 2.356 91 C HA 0.654 5.108 4.460 -0.011 0.000 0.324 91 C C -0.743 174.305 174.990 0.097 0.000 1.167 91 C CA -0.524 58.490 59.018 -0.007 0.000 1.420 91 C CB -1.479 26.256 27.740 -0.008 0.000 2.036 91 C HN 0.605 nan 8.230 nan 0.000 0.435 92 Y N 2.966 123.386 120.300 0.200 0.000 2.587 92 Y HA 0.842 5.385 4.550 -0.012 0.000 0.337 92 Y C 0.371 176.472 175.900 0.335 0.000 1.065 92 Y CA -0.856 57.388 58.100 0.240 0.000 1.126 92 Y CB 0.411 38.944 38.460 0.123 0.000 1.279 92 Y HN 0.579 nan 8.280 nan 0.000 0.489 93 T N -1.030 113.869 114.554 0.576 0.000 2.912 93 T HA 0.746 5.089 4.350 -0.011 0.000 0.280 93 T C -1.001 174.031 174.700 0.554 0.000 0.989 93 T CA -0.770 61.603 62.100 0.456 0.000 0.995 93 T CB 1.597 70.654 68.868 0.315 0.000 1.077 93 T HN 0.691 nan 8.240 nan 0.000 0.531 94 V N 1.690 121.837 119.914 0.389 0.000 2.711 94 V HA 0.490 4.603 4.120 -0.011 0.000 0.304 94 V C -1.451 174.733 176.094 0.151 0.000 1.097 94 V CA -0.966 61.518 62.300 0.306 0.000 0.906 94 V CB 1.767 33.765 31.823 0.292 0.000 1.015 94 V HN 0.923 nan 8.190 nan 0.000 0.427 95 F N 5.280 125.227 119.950 -0.006 0.000 2.404 95 F HA 0.599 5.119 4.527 -0.011 0.000 0.339 95 F C 0.230 175.984 175.800 -0.078 0.000 1.105 95 F CA -0.468 57.526 58.000 -0.010 0.000 1.087 95 F CB 0.919 40.007 39.000 0.147 0.000 1.143 95 F HN 0.528 nan 8.300 nan 0.000 0.491 96 H N 6.550 125.401 119.070 -0.365 0.000 2.690 96 H HA 0.179 4.729 4.556 -0.010 0.000 0.280 96 H C 1.041 175.918 175.328 -0.751 0.000 1.138 96 H CA -0.365 55.445 56.048 -0.396 0.000 1.241 96 H CB 0.647 30.293 29.762 -0.194 0.000 1.394 96 H HN 0.683 nan 8.280 nan 0.000 0.489 97 E N 1.973 121.865 120.200 -0.513 0.000 2.110 97 E HA -0.270 4.073 4.350 -0.011 0.000 0.225 97 E C 1.612 178.119 176.600 -0.156 0.000 1.063 97 E CA 1.573 57.814 56.400 -0.265 0.000 0.906 97 E CB 0.200 29.883 29.700 -0.029 0.000 0.795 97 E HN 0.635 nan 8.360 nan 0.000 0.479 98 Q N -0.674 119.074 119.800 -0.087 0.000 2.096 98 Q HA -0.122 4.211 4.340 -0.011 0.000 0.204 98 Q C 2.241 178.206 176.000 -0.059 0.000 0.982 98 Q CA 2.147 57.919 55.803 -0.051 0.000 0.850 98 Q CB -0.618 28.097 28.738 -0.039 0.000 0.901 98 Q HN 0.519 nan 8.270 nan 0.000 0.422 99 T N -3.211 111.296 114.554 -0.078 0.000 3.060 99 T HA 0.152 4.495 4.350 -0.011 0.000 0.249 99 T C 0.235 174.906 174.700 -0.049 0.000 1.079 99 T CA 0.238 62.307 62.100 -0.052 0.000 1.013 99 T CB 0.193 69.036 68.868 -0.043 0.000 0.975 99 T HN 0.313 nan 8.240 nan 0.000 0.518 100 E N 1.580 121.697 120.200 -0.138 0.000 2.476 100 E HA -0.178 4.165 4.350 -0.011 0.000 0.251 100 E C 0.011 176.660 176.600 0.081 0.000 1.130 100 E CA 0.715 57.079 56.400 -0.060 0.000 0.736 100 E CB -2.015 27.742 29.700 0.095 0.000 1.298 100 E HN 0.896 nan 8.360 nan 0.000 0.400 101 T N -2.151 112.417 114.554 0.024 0.000 2.922 101 T HA 0.739 5.082 4.350 -0.011 0.000 0.281 101 T C -0.017 174.836 174.700 0.256 0.000 1.005 101 T CA -0.853 61.339 62.100 0.152 0.000 0.982 101 T CB 1.366 70.274 68.868 0.066 0.000 1.158 101 T HN 0.261 nan 8.240 nan 0.000 0.566 102 F N -0.987 119.049 119.950 0.143 0.000 2.598 102 F HA 0.885 5.405 4.527 -0.013 0.000 0.327 102 F C -0.697 175.152 175.800 0.082 0.000 1.057 102 F CA -1.040 57.007 58.000 0.078 0.000 0.957 102 F CB 1.564 40.686 39.000 0.203 0.000 1.278 102 F HN 0.640 nan 8.300 nan 0.000 0.484 103 S N 0.166 115.911 115.700 0.074 0.000 2.599 103 S HA 0.640 5.104 4.470 -0.011 0.000 0.294 103 S C -1.192 173.518 174.600 0.184 0.000 1.094 103 S CA -0.926 57.322 58.200 0.079 0.000 0.931 103 S CB 1.712 65.014 63.200 0.170 0.000 1.093 103 S HN 0.668 nan 8.310 nan 0.000 0.488 104 S N 1.489 117.122 115.700 -0.111 0.000 2.566 104 S HA 0.550 5.013 4.470 -0.011 0.000 0.324 104 S C -0.865 173.579 174.600 -0.261 0.000 1.081 104 S CA -0.530 57.539 58.200 -0.217 0.000 1.105 104 S CB 0.057 62.826 63.200 -0.718 0.000 0.981 104 S HN 0.476 nan 8.310 nan 0.000 0.464 105 L N 4.675 125.726 121.223 -0.286 0.000 2.334 105 L HA 0.714 5.047 4.340 -0.011 0.000 0.273 105 L C -0.697 175.880 176.870 -0.489 0.000 1.013 105 L CA -0.788 53.787 54.840 -0.441 0.000 0.816 105 L CB 1.231 42.919 42.059 -0.618 0.000 1.278 105 L HN 0.674 nan 8.230 nan 0.000 0.431 106 W N 1.823 122.964 121.300 -0.264 0.000 2.761 106 W HA 0.697 5.350 4.660 -0.012 0.000 0.340 106 W C -1.360 175.174 176.519 0.024 0.000 1.072 106 W CA -0.944 56.324 57.345 -0.129 0.000 1.215 106 W CB 1.222 30.654 29.460 -0.047 0.000 1.420 106 W HN 0.308 nan 8.180 nan 0.000 0.519 107 S N 1.537 117.557 115.700 0.533 0.000 2.532 107 S HA 0.140 4.604 4.470 -0.011 0.000 0.299 107 S C -0.524 174.471 174.600 0.657 0.000 1.105 107 S CA -0.669 57.806 58.200 0.459 0.000 1.018 107 S CB 1.833 65.318 63.200 0.476 0.000 1.021 107 S HN 0.500 nan 8.310 nan 0.000 0.483 108 E N 2.054 122.561 120.200 0.512 0.000 2.820 108 E HA -0.133 4.211 4.350 -0.011 0.000 0.251 108 E C -0.770 176.188 176.600 0.597 0.000 0.944 108 E CA 0.373 57.033 56.400 0.434 0.000 0.955 108 E CB 0.237 30.100 29.700 0.272 0.000 0.904 108 E HN 0.539 nan 8.360 nan 0.000 0.513 109 Y N 5.410 126.036 120.300 0.542 0.000 2.379 109 Y HA 0.137 4.681 4.550 -0.009 0.000 0.337 109 Y C -0.389 175.438 175.900 -0.122 0.000 1.238 109 Y CA 0.120 58.360 58.100 0.233 0.000 1.405 109 Y CB 0.653 39.122 38.460 0.016 0.000 1.310 109 Y HN 0.504 nan 8.280 nan 0.000 0.569 110 H N 3.485 122.024 119.070 -0.884 0.000 3.046 110 H HA 0.088 4.638 4.556 -0.010 0.000 0.361 110 H C 0.149 175.025 175.328 -0.753 0.000 1.235 110 H CA -0.632 54.995 56.048 -0.702 0.000 1.146 110 H CB 1.874 31.556 29.762 -0.134 0.000 1.859 110 H HN 0.726 nan 8.280 nan 0.000 0.548 111 D N 0.317 120.575 120.400 -0.237 0.000 2.182 111 D HA -0.144 4.489 4.640 -0.011 0.000 0.201 111 D C 0.169 176.594 176.300 0.208 0.000 0.986 111 D CA 1.466 55.495 54.000 0.049 0.000 0.847 111 D CB 0.352 41.219 40.800 0.112 0.000 0.942 111 D HN 0.400 nan 8.370 nan 0.000 0.467 112 D N -0.764 119.723 120.400 0.145 0.000 2.249 112 D HA -0.044 4.590 4.640 -0.011 0.000 0.246 112 D C 0.872 177.176 176.300 0.007 0.000 1.114 112 D CA -0.510 53.563 54.000 0.122 0.000 0.854 112 D CB 0.756 41.588 40.800 0.054 0.000 1.132 112 D HN -0.124 nan 8.370 nan 0.000 0.461 113 F N 5.459 125.303 119.950 -0.176 0.000 2.095 113 F HA -0.207 4.313 4.527 -0.012 0.000 0.298 113 F C 2.047 177.753 175.800 -0.157 0.000 1.104 113 F CA 1.558 59.302 58.000 -0.426 0.000 1.232 113 F CB 0.134 39.078 39.000 -0.093 0.000 0.987 113 F HN 0.400 nan 8.300 nan 0.000 0.475 114 R N -0.045 120.372 120.500 -0.138 0.000 2.082 114 R HA -0.223 4.111 4.340 -0.011 0.000 0.234 114 R C 2.191 178.385 176.300 -0.176 0.000 1.136 114 R CA 1.777 57.771 56.100 -0.176 0.000 0.935 114 R CB -1.306 28.976 30.300 -0.029 0.000 0.842 114 R HN 0.427 nan 8.270 nan 0.000 0.430 115 Q N 0.025 119.762 119.800 -0.105 0.000 2.082 115 Q HA -0.234 4.099 4.340 -0.011 0.000 0.211 115 Q C 2.046 178.014 176.000 -0.053 0.000 1.002 115 Q CA 2.011 57.763 55.803 -0.085 0.000 0.868 115 Q CB -0.260 28.408 28.738 -0.116 0.000 0.931 115 Q HN 0.245 nan 8.270 nan 0.000 0.414 116 F N 0.845 120.671 119.950 -0.207 0.000 2.102 116 F HA -0.207 4.313 4.527 -0.011 0.000 0.298 116 F C 2.061 177.736 175.800 -0.207 0.000 1.105 116 F CA 1.150 59.055 58.000 -0.158 0.000 1.239 116 F CB -0.490 38.362 39.000 -0.246 0.000 0.991 116 F HN 0.037 nan 8.300 nan 0.000 0.474 117 L N -0.334 120.525 121.223 -0.605 0.000 2.042 117 L HA -0.295 4.038 4.340 -0.011 0.000 0.210 117 L C 2.744 179.456 176.870 -0.262 0.000 1.076 117 L CA 2.012 56.509 54.840 -0.572 0.000 0.749 117 L CB -0.841 40.801 42.059 -0.694 0.000 0.893 117 L HN 0.347 nan 8.230 nan 0.000 0.432 118 H N -0.122 118.791 119.070 -0.262 0.000 2.357 118 H HA -0.181 4.369 4.556 -0.011 0.000 0.301 118 H C 2.304 177.539 175.328 -0.156 0.000 1.082 118 H CA 2.035 57.988 56.048 -0.158 0.000 1.342 118 H CB 0.192 29.881 29.762 -0.122 0.000 1.389 118 H HN 0.308 nan 8.280 nan 0.000 0.511 119 I N 0.237 120.658 120.570 -0.248 0.000 2.179 119 I HA -0.304 3.859 4.170 -0.011 0.000 0.242 119 I C 2.559 178.506 176.117 -0.283 0.000 1.088 119 I CA 1.417 62.561 61.300 -0.259 0.000 1.357 119 I CB -0.651 37.294 38.000 -0.092 0.000 1.051 119 I HN 0.269 nan 8.210 nan 0.000 0.409 120 Y N 1.366 121.331 120.300 -0.558 0.000 2.097 120 Y HA -0.327 4.216 4.550 -0.012 0.000 0.282 120 Y C 2.721 178.487 175.900 -0.223 0.000 1.152 120 Y CA 2.060 59.899 58.100 -0.435 0.000 1.136 120 Y CB -0.461 37.624 38.460 -0.625 0.000 0.975 120 Y HN 0.055 nan 8.280 nan 0.000 0.498 121 S N 0.628 116.228 115.700 -0.167 0.000 2.370 121 S HA -0.273 4.190 4.470 -0.011 0.000 0.226 121 S C 1.833 176.292 174.600 -0.236 0.000 1.033 121 S CA 1.619 59.711 58.200 -0.181 0.000 1.011 121 S CB -0.402 62.764 63.200 -0.057 0.000 0.852 121 S HN 0.607 nan 8.310 nan 0.000 0.457 122 Q N 0.779 120.401 119.800 -0.297 0.000 2.030 122 Q HA -0.184 4.150 4.340 -0.011 0.000 0.204 122 Q C 1.739 177.615 176.000 -0.206 0.000 0.986 122 Q CA 1.408 57.050 55.803 -0.270 0.000 0.843 122 Q CB -0.474 28.075 28.738 -0.315 0.000 0.904 122 Q HN 0.473 nan 8.270 nan 0.000 0.420 123 D N 0.297 120.585 120.400 -0.186 0.000 2.092 123 D HA -0.120 4.513 4.640 -0.011 0.000 0.193 123 D C 2.006 178.258 176.300 -0.079 0.000 0.994 123 D CA 0.922 54.877 54.000 -0.075 0.000 0.828 123 D CB -0.159 40.578 40.800 -0.105 0.000 0.963 123 D HN 0.010 nan 8.370 nan 0.000 0.450 124 V N 0.934 120.696 119.914 -0.254 0.000 2.759 124 V HA -0.159 3.955 4.120 -0.011 0.000 0.256 124 V C 2.279 178.306 176.094 -0.112 0.000 1.080 124 V CA 1.502 63.680 62.300 -0.204 0.000 1.101 124 V CB -0.400 31.152 31.823 -0.450 0.000 0.698 124 V HN 0.179 nan 8.190 nan 0.000 0.477 125 A N -1.517 121.217 122.820 -0.143 0.000 1.930 125 A HA -0.174 4.139 4.320 -0.011 0.000 0.215 125 A C 2.181 179.668 177.584 -0.162 0.000 1.176 125 A CA 1.717 53.683 52.037 -0.118 0.000 0.632 125 A CB -0.762 18.170 19.000 -0.112 0.000 0.819 125 A HN 0.581 nan 8.150 nan 0.000 0.445 126 C N -2.417 116.725 119.300 -0.264 0.000 2.514 126 C HA 0.166 4.619 4.460 -0.011 0.000 0.271 126 C C 1.593 176.223 174.990 -0.599 0.000 1.399 126 C CA 0.520 59.242 59.018 -0.492 0.000 1.765 126 C CB -1.388 25.879 27.740 -0.789 0.000 1.893 126 C HN 0.696 nan 8.230 nan 0.000 0.531 127 Y N -0.851 119.402 120.300 -0.078 0.000 2.448 127 Y HA 0.262 4.807 4.550 -0.010 0.000 0.257 127 Y C 2.294 178.198 175.900 0.007 0.000 1.089 127 Y CA 0.334 58.400 58.100 -0.056 0.000 1.245 127 Y CB -0.891 37.510 38.460 -0.098 0.000 1.282 127 Y HN 0.162 nan 8.280 nan 0.000 0.529 128 G N 0.106 108.981 108.800 0.125 0.000 2.516 128 G HA2 -0.243 3.710 3.960 -0.011 0.000 0.221 128 G HA3 -0.243 3.710 3.960 -0.011 0.000 0.221 128 G C 1.378 176.417 174.900 0.231 0.000 1.107 128 G CA 1.378 46.579 45.100 0.169 0.000 0.747 128 G HN 0.278 nan 8.290 nan 0.000 0.567 129 E N -0.753 119.506 120.200 0.099 0.000 2.514 129 E HA 0.102 4.445 4.350 -0.011 0.000 0.215 129 E C 0.584 177.085 176.600 -0.164 0.000 0.946 129 E CA -0.494 55.884 56.400 -0.037 0.000 1.038 129 E CB 0.130 29.806 29.700 -0.039 0.000 1.069 129 E HN 0.198 nan 8.360 nan 0.000 0.503 130 N N 1.319 119.995 118.700 -0.040 0.000 2.452 130 N HA -0.024 4.710 4.740 -0.011 0.000 0.266 130 N C 0.465 175.890 175.510 -0.143 0.000 1.209 130 N CA 0.231 53.260 53.050 -0.036 0.000 0.929 130 N CB 0.679 39.235 38.487 0.116 0.000 1.063 130 N HN 0.150 nan 8.380 nan 0.000 0.472 131 L N 2.154 123.256 121.223 -0.202 0.000 2.610 131 L HA 0.142 4.476 4.340 -0.011 0.000 0.232 131 L C 1.320 178.191 176.870 0.000 0.000 1.149 131 L CA -0.194 54.533 54.840 -0.189 0.000 0.872 131 L CB -0.611 41.329 42.059 -0.198 0.000 0.992 131 L HN 0.458 nan 8.230 nan 0.000 0.447 132 A N -0.648 122.199 122.820 0.045 0.000 2.492 132 A HA -0.096 4.218 4.320 -0.011 0.000 0.236 132 A C 0.946 178.615 177.584 0.141 0.000 1.078 132 A CA -0.037 52.059 52.037 0.098 0.000 0.773 132 A CB 0.008 19.075 19.000 0.112 0.000 1.023 132 A HN 0.263 nan 8.150 nan 0.000 0.504 133 Y N 0.925 121.211 120.300 -0.024 0.000 2.114 133 Y HA -0.093 4.448 4.550 -0.015 0.000 0.284 133 Y C 0.352 176.072 175.900 -0.301 0.000 1.143 133 Y CA 1.392 59.398 58.100 -0.157 0.000 1.135 133 Y CB -0.324 38.093 38.460 -0.072 0.000 0.980 133 Y HN 0.466 nan 8.280 nan 0.000 0.499 134 F N 2.164 122.119 119.950 0.008 0.000 2.371 134 F HA 0.333 4.850 4.527 -0.015 0.000 0.343 134 F C -1.581 174.209 175.800 -0.015 0.000 1.150 134 F CA -2.092 55.887 58.000 -0.034 0.000 1.220 134 F CB 0.792 39.792 39.000 -0.000 0.000 1.475 134 F HN -0.055 nan 8.300 nan 0.000 0.521 135 P HA -0.171 nan 4.420 nan 0.000 0.225 135 P C 0.119 177.270 177.300 -0.249 0.000 1.148 135 P CA 1.220 64.303 63.100 -0.028 0.000 0.779 135 P CB 0.021 31.728 31.700 0.012 0.000 0.780 136 K N -0.580 119.613 120.400 -0.345 0.000 2.861 136 K HA 0.509 4.823 4.320 -0.011 0.000 0.210 136 K C 0.757 177.389 176.600 0.053 0.000 1.112 136 K CA -0.282 55.777 56.287 -0.379 0.000 1.076 136 K CB 0.030 31.999 32.500 -0.886 0.000 0.853 136 K HN 0.003 nan 8.250 nan 0.000 0.463 137 G N 1.734 110.629 108.800 0.158 0.000 2.806 137 G HA2 -0.274 3.679 3.960 -0.011 0.000 0.236 137 G HA3 -0.274 3.679 3.960 -0.011 0.000 0.236 137 G C -0.465 174.617 174.900 0.303 0.000 1.387 137 G CA -0.058 45.122 45.100 0.134 0.000 0.884 137 G HN 0.542 nan 8.290 nan 0.000 0.560 138 F N -1.010 118.901 119.950 -0.065 0.000 2.563 138 F HA 0.848 5.373 4.527 -0.004 0.000 0.316 138 F C 0.320 175.899 175.800 -0.368 0.000 1.076 138 F CA -1.331 56.521 58.000 -0.248 0.000 0.921 138 F CB 1.133 39.732 39.000 -0.669 0.000 1.209 138 F HN 0.845 nan 8.300 nan 0.000 0.462 139 I N -1.127 119.125 120.570 -0.530 0.000 3.217 139 I HA 0.551 4.715 4.170 -0.011 0.000 0.308 139 I C 0.493 176.403 176.117 -0.345 0.000 1.091 139 I CA -0.806 60.156 61.300 -0.564 0.000 1.013 139 I CB 1.811 39.270 38.000 -0.902 0.000 1.250 139 I HN 0.750 nan 8.210 nan 0.000 0.496 140 E N 0.960 120.917 120.200 -0.405 0.000 2.478 140 E HA -0.011 4.332 4.350 -0.011 0.000 0.194 140 E C -0.522 175.791 176.600 -0.478 0.000 1.045 140 E CA 0.194 56.429 56.400 -0.276 0.000 0.868 140 E CB 0.060 29.647 29.700 -0.188 0.000 0.885 140 E HN 0.695 nan 8.360 nan 0.000 0.505 141 N N 0.630 118.893 118.700 -0.728 0.000 2.791 141 N HA 0.183 4.917 4.740 -0.011 0.000 0.265 141 N C -0.675 174.583 175.510 -0.419 0.000 1.580 141 N CA -0.137 52.420 53.050 -0.821 0.000 0.809 141 N CB 0.033 37.574 38.487 -1.577 0.000 1.178 141 N HN -0.108 nan 8.380 nan 0.000 0.499 142 M N 0.474 119.893 119.600 -0.303 0.000 2.724 142 M HA 0.632 5.105 4.480 -0.011 0.000 0.310 142 M C -0.713 175.420 176.300 -0.278 0.000 1.217 142 M CA -1.205 53.908 55.300 -0.312 0.000 0.894 142 M CB 1.918 34.240 32.600 -0.463 0.000 1.719 142 M HN 0.248 nan 8.290 nan 0.000 0.479 143 F N -0.605 119.124 119.950 -0.367 0.000 2.556 143 F HA 0.883 5.401 4.527 -0.015 0.000 0.327 143 F C -1.689 173.900 175.800 -0.352 0.000 1.059 143 F CA -1.207 56.630 58.000 -0.273 0.000 0.953 143 F CB 0.918 39.889 39.000 -0.048 0.000 1.227 143 F HN 0.306 nan 8.300 nan 0.000 0.478 144 F N 1.336 121.411 119.950 0.209 0.000 2.458 144 F HA 0.703 5.229 4.527 -0.001 0.000 0.330 144 F C -0.511 175.442 175.800 0.255 0.000 1.082 144 F CA -1.201 56.894 58.000 0.158 0.000 0.995 144 F CB 2.103 41.254 39.000 0.251 0.000 1.170 144 F HN 0.333 nan 8.300 nan 0.000 0.478 145 V N 1.781 121.927 119.914 0.388 0.000 2.525 145 V HA 0.379 4.493 4.120 -0.011 0.000 0.299 145 V C -0.656 175.674 176.094 0.393 0.000 1.034 145 V CA -0.778 61.766 62.300 0.406 0.000 0.863 145 V CB 1.604 33.614 31.823 0.312 0.000 0.999 145 V HN 0.773 nan 8.190 nan 0.000 0.423 146 S N 3.442 119.322 115.700 0.301 0.000 2.462 146 S HA 0.717 5.181 4.470 -0.011 0.000 0.294 146 S C 0.314 174.997 174.600 0.139 0.000 1.144 146 S CA -0.386 57.917 58.200 0.172 0.000 1.088 146 S CB 1.570 64.766 63.200 -0.007 0.000 1.009 146 S HN 1.029 nan 8.310 nan 0.000 0.484 147 A N 3.225 126.104 122.820 0.099 0.000 2.309 147 A HA 0.522 4.835 4.320 -0.011 0.000 0.290 147 A C 0.218 177.680 177.584 -0.203 0.000 1.206 147 A CA -0.506 51.463 52.037 -0.114 0.000 0.850 147 A CB -0.175 18.612 19.000 -0.356 0.000 1.118 147 A HN 0.675 nan 8.150 nan 0.000 0.523 148 N N 3.675 122.243 118.700 -0.220 0.000 2.791 148 N HA 0.270 5.003 4.740 -0.011 0.000 0.265 148 N C -2.188 173.085 175.510 -0.395 0.000 1.580 148 N CA -1.852 51.101 53.050 -0.162 0.000 0.809 148 N CB 1.322 39.853 38.487 0.074 0.000 1.178 148 N HN 0.316 nan 8.380 nan 0.000 0.499 149 P HA 0.040 nan 4.420 nan 0.000 0.245 149 P C 0.668 177.512 177.300 -0.760 0.000 1.212 149 P CA 0.351 62.933 63.100 -0.863 0.000 0.774 149 P CB 0.006 31.159 31.700 -0.913 0.000 0.999 150 W N 0.032 121.250 121.300 -0.137 0.000 2.640 150 W HA 0.182 4.833 4.660 -0.014 0.000 0.268 150 W C 0.362 176.843 176.519 -0.064 0.000 1.263 150 W CA 0.331 57.612 57.345 -0.106 0.000 1.344 150 W CB 0.178 29.580 29.460 -0.096 0.000 1.093 150 W HN -0.263 nan 8.180 nan 0.000 0.603 151 V N 0.018 120.024 119.914 0.154 0.000 2.932 151 V HA 0.162 4.275 4.120 -0.011 0.000 0.307 151 V C 0.058 176.181 176.094 0.048 0.000 1.147 151 V CA -0.799 61.579 62.300 0.131 0.000 0.951 151 V CB 1.972 33.936 31.823 0.234 0.000 1.031 151 V HN -0.288 nan 8.190 nan 0.000 0.426 152 S N 4.306 119.978 115.700 -0.047 0.000 4.087 152 S HA 0.341 4.805 4.470 -0.011 0.000 0.213 152 S C -0.144 174.367 174.600 -0.148 0.000 1.415 152 S CA -0.348 57.745 58.200 -0.179 0.000 0.893 152 S CB -0.973 62.056 63.200 -0.284 0.000 1.529 152 S HN 0.517 nan 8.310 nan 0.000 0.457 153 F N -0.231 119.746 119.950 0.045 0.000 2.410 153 F HA 0.428 4.956 4.527 0.002 0.000 0.334 153 F C 1.394 177.235 175.800 0.069 0.000 1.134 153 F CA -0.625 57.418 58.000 0.071 0.000 1.227 153 F CB 0.117 39.212 39.000 0.158 0.000 1.194 153 F HN 0.041 nan 8.300 nan 0.000 0.571 154 T N -0.045 114.698 114.554 0.315 0.000 3.014 154 T HA 0.139 4.483 4.350 -0.011 0.000 0.250 154 T C 0.020 174.912 174.700 0.320 0.000 1.060 154 T CA 0.688 62.925 62.100 0.228 0.000 1.040 154 T CB -0.228 68.709 68.868 0.116 0.000 0.971 154 T HN 0.713 nan 8.240 nan 0.000 0.497 155 S N 0.134 116.064 115.700 0.383 0.000 2.536 155 S HA 0.697 5.160 4.470 -0.011 0.000 0.271 155 S C -2.011 172.608 174.600 0.032 0.000 1.134 155 S CA -0.711 57.642 58.200 0.254 0.000 0.897 155 S CB 1.251 64.507 63.200 0.094 0.000 1.094 155 S HN 0.223 nan 8.310 nan 0.000 0.473 156 F N 3.462 123.244 119.950 -0.279 0.000 2.573 156 F HA 0.628 5.158 4.527 0.004 0.000 0.316 156 F C -1.600 174.050 175.800 -0.249 0.000 1.148 156 F CA -0.266 57.399 58.000 -0.557 0.000 0.940 156 F CB 1.564 39.752 39.000 -1.353 0.000 1.214 156 F HN 0.819 nan 8.300 nan 0.000 0.448 157 D N 5.117 125.032 120.400 -0.809 0.000 2.706 157 D HA 0.282 4.915 4.640 -0.011 0.000 0.225 157 D C -2.406 173.708 176.300 -0.311 0.000 1.241 157 D CA -0.773 53.064 54.000 -0.271 0.000 0.784 157 D CB 1.478 42.232 40.800 -0.076 0.000 1.521 157 D HN 0.522 nan 8.370 nan 0.000 0.461 158 L N 2.153 123.346 121.223 -0.050 0.000 2.272 158 L HA 0.464 4.797 4.340 -0.011 0.000 0.289 158 L C -0.634 176.221 176.870 -0.024 0.000 1.032 158 L CA -0.409 54.424 54.840 -0.011 0.000 0.810 158 L CB 0.938 43.065 42.059 0.114 0.000 1.205 158 L HN 0.820 nan 8.230 nan 0.000 0.422 159 N N 5.258 123.925 118.700 -0.055 0.000 2.817 159 N HA 0.134 4.867 4.740 -0.011 0.000 0.234 159 N C -0.946 174.534 175.510 -0.050 0.000 1.066 159 N CA -0.494 52.533 53.050 -0.039 0.000 0.926 159 N CB 1.220 39.681 38.487 -0.043 0.000 1.176 159 N HN 0.365 nan 8.380 nan 0.000 0.506 160 V N 2.936 122.817 119.914 -0.055 0.000 2.585 160 V HA 0.039 4.153 4.120 -0.011 0.000 0.296 160 V C 1.527 177.575 176.094 -0.076 0.000 1.035 160 V CA 0.327 62.557 62.300 -0.115 0.000 1.084 160 V CB 0.958 32.663 31.823 -0.197 0.000 0.953 160 V HN 0.822 nan 8.190 nan 0.000 0.483 161 A N 5.129 127.900 122.820 -0.082 0.000 1.970 161 A HA 0.050 4.364 4.320 -0.011 0.000 0.216 161 A C 0.901 178.460 177.584 -0.043 0.000 1.170 161 A CA 0.764 52.770 52.037 -0.052 0.000 0.645 161 A CB -0.104 18.866 19.000 -0.050 0.000 0.816 161 A HN 0.765 nan 8.150 nan 0.000 0.447 162 N N 0.248 118.903 118.700 -0.074 0.000 2.524 162 N HA 0.373 5.107 4.740 -0.011 0.000 0.261 162 N C 0.154 175.648 175.510 -0.027 0.000 0.998 162 N CA -0.115 52.908 53.050 -0.045 0.000 0.915 162 N CB 1.397 39.847 38.487 -0.061 0.000 1.187 162 N HN 0.586 nan 8.380 nan 0.000 0.507 163 M N -1.827 117.818 119.600 0.074 0.000 2.356 163 M HA 0.365 4.838 4.480 -0.011 0.000 0.262 163 M C -0.768 175.734 176.300 0.338 0.000 1.097 163 M CA -0.085 55.352 55.300 0.229 0.000 0.991 163 M CB 0.345 33.083 32.600 0.229 0.000 1.450 163 M HN -0.156 nan 8.290 nan 0.000 0.495 164 D N 3.351 123.845 120.400 0.158 0.000 2.371 164 D HA 0.133 4.767 4.640 -0.011 0.000 0.256 164 D C 0.198 176.437 176.300 -0.102 0.000 1.193 164 D CA 0.534 54.575 54.000 0.068 0.000 0.881 164 D CB 0.513 41.328 40.800 0.026 0.000 1.143 164 D HN 0.337 nan 8.370 nan 0.000 0.473 165 N N 1.531 119.976 118.700 -0.424 0.000 2.681 165 N HA -0.294 4.440 4.740 -0.011 0.000 0.250 165 N C -0.140 174.762 175.510 -1.014 0.000 1.133 165 N CA 0.444 52.741 53.050 -1.254 0.000 0.732 165 N CB -1.575 36.510 38.487 -0.671 0.000 1.107 165 N HN 0.391 nan 8.380 nan 0.000 0.559 166 F N 1.136 120.798 119.950 -0.479 0.000 2.566 166 F HA 0.281 4.803 4.527 -0.008 0.000 0.349 166 F C 0.285 176.161 175.800 0.126 0.000 1.245 166 F CA -0.816 57.117 58.000 -0.111 0.000 1.169 166 F CB -0.359 38.683 39.000 0.069 0.000 1.470 166 F HN -0.122 nan 8.300 nan 0.000 0.634 167 F N 3.380 123.109 119.950 -0.368 0.000 2.695 167 F HA 0.416 4.933 4.527 -0.016 0.000 0.303 167 F C 1.090 176.729 175.800 -0.269 0.000 1.091 167 F CA -0.563 57.293 58.000 -0.241 0.000 1.300 167 F CB -0.739 38.198 39.000 -0.105 0.000 1.071 167 F HN 0.399 nan 8.300 nan 0.000 0.578 168 A N 1.493 124.105 122.820 -0.346 0.000 2.260 168 A HA 0.604 4.917 4.320 -0.011 0.000 0.308 168 A C -2.398 175.165 177.584 -0.035 0.000 1.254 168 A CA -1.514 50.476 52.037 -0.078 0.000 0.874 168 A CB -0.067 18.955 19.000 0.038 0.000 1.153 168 A HN -0.127 nan 8.150 nan 0.000 0.527 169 P HA 0.201 nan 4.420 nan 0.000 0.266 169 P C -0.720 176.719 177.300 0.231 0.000 1.195 169 P CA 0.180 63.314 63.100 0.057 0.000 0.768 169 P CB 0.722 32.379 31.700 -0.072 0.000 0.838 170 V N 4.618 124.618 119.914 0.142 0.000 2.407 170 V HA 0.390 4.504 4.120 -0.011 0.000 0.291 170 V C -0.205 175.936 176.094 0.079 0.000 1.018 170 V CA -0.313 62.165 62.300 0.296 0.000 0.842 170 V CB 0.558 32.562 31.823 0.303 0.000 0.996 170 V HN 0.374 nan 8.190 nan 0.000 0.426 171 F N 1.891 122.006 119.950 0.275 0.000 2.470 171 F HA 0.713 5.238 4.527 -0.004 0.000 0.329 171 F C 0.695 176.583 175.800 0.148 0.000 1.072 171 F CA -0.326 57.794 58.000 0.200 0.000 0.989 171 F CB 2.343 41.484 39.000 0.235 0.000 1.193 171 F HN 0.331 nan 8.300 nan 0.000 0.481 172 T N 3.484 118.201 114.554 0.271 0.000 2.928 172 T HA 0.468 4.811 4.350 -0.011 0.000 0.296 172 T C -0.584 174.234 174.700 0.196 0.000 1.000 172 T CA -0.681 61.426 62.100 0.013 0.000 0.989 172 T CB 1.083 69.570 68.868 -0.634 0.000 1.005 172 T HN 0.351 nan 8.240 nan 0.000 0.442 173 M N 2.767 122.457 119.600 0.150 0.000 2.101 173 M HA 0.526 4.999 4.480 -0.011 0.000 0.340 173 M C 0.929 177.261 176.300 0.054 0.000 1.057 173 M CA -0.710 54.655 55.300 0.108 0.000 0.984 173 M CB 1.318 33.937 32.600 0.033 0.000 1.560 173 M HN 0.737 nan 8.290 nan 0.000 0.435 174 G N 2.239 110.983 108.800 -0.094 0.000 2.531 174 G HA2 0.343 4.296 3.960 -0.011 0.000 0.253 174 G HA3 0.343 4.296 3.960 -0.011 0.000 0.253 174 G C -0.754 173.966 174.900 -0.299 0.000 1.439 174 G CA -0.639 44.298 45.100 -0.272 0.000 1.056 174 G HN 0.613 nan 8.290 nan 0.000 0.555 175 K N 0.575 120.803 120.400 -0.288 0.000 2.234 175 K HA 0.290 4.603 4.320 -0.011 0.000 0.277 175 K C -0.590 175.906 176.600 -0.174 0.000 1.038 175 K CA -0.460 55.634 56.287 -0.321 0.000 0.888 175 K CB 0.780 33.133 32.500 -0.245 0.000 1.091 175 K HN 0.493 nan 8.250 nan 0.000 0.467 176 Y N 2.950 123.146 120.300 -0.174 0.000 2.330 176 Y HA 0.286 4.829 4.550 -0.011 0.000 0.341 176 Y C -0.417 175.480 175.900 -0.005 0.000 1.278 176 Y CA -0.732 57.283 58.100 -0.141 0.000 1.453 176 Y CB 0.069 38.379 38.460 -0.250 0.000 1.342 176 Y HN 0.515 nan 8.280 nan 0.000 0.590 177 Y N -2.411 117.998 120.300 0.182 0.000 2.677 177 Y HA 0.611 5.154 4.550 -0.012 0.000 0.334 177 Y C -1.135 174.811 175.900 0.077 0.000 1.196 177 Y CA -1.700 56.452 58.100 0.086 0.000 1.059 177 Y CB 0.426 38.883 38.460 -0.005 0.000 1.315 177 Y HN 0.713 nan 8.280 nan 0.000 0.455 178 T N 2.728 117.382 114.554 0.167 0.000 2.910 178 T HA 0.399 4.742 4.350 -0.011 0.000 0.293 178 T C -0.878 173.903 174.700 0.135 0.000 1.015 178 T CA -0.418 61.721 62.100 0.065 0.000 1.094 178 T CB 0.979 69.894 68.868 0.078 0.000 0.968 178 T HN 0.667 nan 8.240 nan 0.000 0.521 179 Q N 1.259 121.082 119.800 0.037 0.000 2.309 179 Q HA 0.463 4.797 4.340 -0.011 0.000 0.254 179 Q C 0.691 176.713 176.000 0.035 0.000 0.938 179 Q CA -0.113 55.741 55.803 0.084 0.000 0.789 179 Q CB 0.705 29.508 28.738 0.108 0.000 1.313 179 Q HN 0.916 nan 8.270 nan 0.000 0.438 180 G N 4.123 112.948 108.800 0.041 0.000 2.702 180 G HA2 -0.442 3.512 3.960 -0.011 0.000 0.342 180 G HA3 -0.442 3.512 3.960 -0.011 0.000 0.342 180 G C 0.481 175.389 174.900 0.014 0.000 1.258 180 G CA 0.917 46.033 45.100 0.026 0.000 0.990 180 G HN 0.753 nan 8.290 nan 0.000 0.548 181 D N 1.513 121.917 120.400 0.007 0.000 2.219 181 D HA 0.067 4.700 4.640 -0.011 0.000 0.205 181 D C 1.391 177.682 176.300 -0.015 0.000 0.970 181 D CA 1.092 55.091 54.000 -0.002 0.000 0.851 181 D CB 0.050 40.850 40.800 -0.000 0.000 0.943 181 D HN 0.405 nan 8.370 nan 0.000 0.488 182 K N 0.373 120.758 120.400 -0.024 0.000 2.095 182 K HA 0.450 4.764 4.320 -0.011 0.000 0.252 182 K C -0.295 176.251 176.600 -0.090 0.000 0.977 182 K CA -0.722 55.535 56.287 -0.049 0.000 0.900 182 K CB 2.460 34.930 32.500 -0.049 0.000 1.060 182 K HN -0.240 nan 8.250 nan 0.000 0.449 183 V N 3.051 122.893 119.914 -0.121 0.000 2.398 183 V HA 0.408 4.522 4.120 -0.011 0.000 0.286 183 V C -0.225 175.711 176.094 -0.263 0.000 1.026 183 V CA -0.885 61.292 62.300 -0.206 0.000 0.868 183 V CB 1.025 32.719 31.823 -0.214 0.000 0.982 183 V HN 0.505 nan 8.190 nan 0.000 0.443 184 L N 4.912 125.834 121.223 -0.502 0.000 2.365 184 L HA 0.670 5.003 4.340 -0.011 0.000 0.273 184 L C -0.378 176.265 176.870 -0.379 0.000 1.000 184 L CA -0.392 54.185 54.840 -0.438 0.000 0.819 184 L CB 2.050 43.837 42.059 -0.454 0.000 1.284 184 L HN 0.561 nan 8.230 nan 0.000 0.418 185 M N 3.782 123.304 119.600 -0.129 0.000 2.227 185 M HA 0.485 4.958 4.480 -0.011 0.000 0.335 185 M C -2.586 173.671 176.300 -0.072 0.000 1.053 185 M CA -1.739 53.525 55.300 -0.061 0.000 0.973 185 M CB 2.502 35.083 32.600 -0.032 0.000 1.623 185 M HN 0.188 nan 8.290 nan 0.000 0.434 186 P HA 0.136 nan 4.420 nan 0.000 0.263 186 P C -1.542 175.661 177.300 -0.162 0.000 1.195 186 P CA -0.036 62.868 63.100 -0.326 0.000 0.762 186 P CB 0.366 31.368 31.700 -1.164 0.000 0.799 187 L N 3.286 124.564 121.223 0.093 0.000 2.431 187 L HA 0.825 5.158 4.340 -0.011 0.000 0.266 187 L C -1.377 175.714 176.870 0.368 0.000 0.978 187 L CA -0.622 54.360 54.840 0.237 0.000 0.822 187 L CB 1.920 44.102 42.059 0.205 0.000 1.310 187 L HN 0.368 nan 8.230 nan 0.000 0.409 188 A N 4.741 127.813 122.820 0.420 0.000 2.365 188 A HA 0.835 5.148 4.320 -0.011 0.000 0.318 188 A C -1.408 176.311 177.584 0.224 0.000 1.091 188 A CA -0.484 51.754 52.037 0.336 0.000 0.763 188 A CB 1.430 20.635 19.000 0.343 0.000 1.248 188 A HN 0.864 nan 8.150 nan 0.000 0.442 189 I N 1.362 121.989 120.570 0.096 0.000 2.499 189 I HA 0.587 4.750 4.170 -0.011 0.000 0.288 189 I C -0.547 175.511 176.117 -0.097 0.000 1.048 189 I CA -0.315 60.898 61.300 -0.144 0.000 1.062 189 I CB 2.183 40.003 38.000 -0.299 0.000 1.238 189 I HN 0.778 nan 8.210 nan 0.000 0.426 190 Q N 7.466 127.212 119.800 -0.089 0.000 2.256 190 Q HA 0.784 5.118 4.340 -0.011 0.000 0.257 190 Q C -1.324 174.584 176.000 -0.153 0.000 0.936 190 Q CA -0.602 55.147 55.803 -0.090 0.000 0.903 190 Q CB 2.036 30.790 28.738 0.028 0.000 1.263 190 Q HN 0.632 nan 8.270 nan 0.000 0.440 191 V N -1.293 118.431 119.914 -0.317 0.000 3.141 191 V HA 0.579 4.692 4.120 -0.011 0.000 0.312 191 V C -0.889 175.047 176.094 -0.264 0.000 1.157 191 V CA -0.986 61.154 62.300 -0.268 0.000 1.041 191 V CB 1.947 33.587 31.823 -0.306 0.000 1.071 191 V HN 1.013 nan 8.190 nan 0.000 0.441 192 H N 0.879 119.880 119.070 -0.116 0.000 2.467 192 H HA 0.416 4.973 4.556 0.002 0.000 0.326 192 H C 0.454 175.798 175.328 0.026 0.000 1.094 192 H CA -0.031 56.055 56.048 0.063 0.000 1.253 192 H CB 1.469 31.415 29.762 0.308 0.000 1.439 192 H HN 0.936 nan 8.280 nan 0.000 0.479 193 H N 3.942 122.984 119.070 -0.047 0.000 2.491 193 H HA -0.045 4.501 4.556 -0.017 0.000 0.290 193 H C 1.627 176.892 175.328 -0.106 0.000 1.050 193 H CA 1.354 57.293 56.048 -0.182 0.000 1.309 193 H CB 0.042 29.356 29.762 -0.746 0.000 1.392 193 H HN 0.767 nan 8.280 nan 0.000 0.554 194 A N 0.269 123.388 122.820 0.499 0.000 1.972 194 A HA -0.108 4.205 4.320 -0.011 0.000 0.219 194 A C 2.406 180.109 177.584 0.198 0.000 1.169 194 A CA 2.043 54.298 52.037 0.363 0.000 0.635 194 A CB -0.475 18.669 19.000 0.241 0.000 0.810 194 A HN 0.332 nan 8.150 nan 0.000 0.446 195 V N -6.274 113.641 119.914 0.002 0.000 3.605 195 V HA 0.340 4.453 4.120 -0.011 0.000 0.284 195 V C 0.359 176.353 176.094 -0.166 0.000 1.386 195 V CA -0.361 61.870 62.300 -0.115 0.000 1.053 195 V CB -0.818 30.764 31.823 -0.402 0.000 0.857 195 V HN 0.356 nan 8.190 nan 0.000 0.436 196 C N 1.584 120.846 119.300 -0.062 0.000 2.642 196 C HA 0.657 5.110 4.460 -0.011 0.000 0.344 196 C C -0.738 174.338 174.990 0.143 0.000 1.110 196 C CA -0.715 58.249 59.018 -0.090 0.000 1.298 196 C CB 1.233 28.897 27.740 -0.127 0.000 1.827 196 C HN 0.520 nan 8.230 nan 0.000 0.467 197 D N 1.224 121.869 120.400 0.409 0.000 2.437 197 D HA 0.325 4.958 4.640 -0.011 0.000 0.259 197 D C 1.200 177.600 176.300 0.167 0.000 1.118 197 D CA -0.175 53.971 54.000 0.243 0.000 1.017 197 D CB 1.150 42.101 40.800 0.250 0.000 1.120 197 D HN 0.699 nan 8.370 nan 0.000 0.541 198 G N 0.160 108.972 108.800 0.019 0.000 2.469 198 G HA2 -0.302 3.651 3.960 -0.011 0.000 0.220 198 G HA3 -0.302 3.651 3.960 -0.011 0.000 0.220 198 G C 1.322 176.241 174.900 0.033 0.000 1.136 198 G CA 0.450 45.555 45.100 0.008 0.000 0.759 198 G HN 0.492 nan 8.290 nan 0.000 0.562 199 F N 1.138 120.982 119.950 -0.177 0.000 2.134 199 F HA -0.092 4.427 4.527 -0.012 0.000 0.299 199 F C 2.659 178.310 175.800 -0.249 0.000 1.097 199 F CA 2.054 59.907 58.000 -0.245 0.000 1.264 199 F CB -0.106 38.661 39.000 -0.389 0.000 1.001 199 F HN 0.298 nan 8.300 nan 0.000 0.479 200 H N -0.906 118.037 119.070 -0.213 0.000 2.389 200 H HA -0.093 4.455 4.556 -0.012 0.000 0.299 200 H C 2.239 177.440 175.328 -0.212 0.000 1.081 200 H CA 1.645 57.465 56.048 -0.380 0.000 1.345 200 H CB -0.431 29.150 29.762 -0.302 0.000 1.393 200 H HN 0.202 nan 8.280 nan 0.000 0.520 201 V N 0.132 120.080 119.914 0.058 0.000 2.407 201 V HA -0.111 4.002 4.120 -0.011 0.000 0.245 201 V C 2.649 178.737 176.094 -0.010 0.000 1.041 201 V CA 1.735 64.103 62.300 0.112 0.000 1.040 201 V CB -0.934 30.977 31.823 0.147 0.000 0.671 201 V HN 0.645 nan 8.190 nan 0.000 0.455 202 G N 0.254 109.011 108.800 -0.072 0.000 2.446 202 G HA2 -0.334 3.619 3.960 -0.011 0.000 0.217 202 G HA3 -0.334 3.619 3.960 -0.011 0.000 0.217 202 G C 1.689 176.474 174.900 -0.191 0.000 1.168 202 G CA 1.146 46.184 45.100 -0.103 0.000 0.771 202 G HN 0.480 nan 8.290 nan 0.000 0.551 203 R N -0.428 119.839 120.500 -0.388 0.000 2.081 203 R HA 0.051 4.384 4.340 -0.011 0.000 0.235 203 R C 2.427 178.551 176.300 -0.293 0.000 1.131 203 R CA 1.504 57.345 56.100 -0.432 0.000 0.960 203 R CB -0.373 29.437 30.300 -0.816 0.000 0.856 203 R HN 0.339 nan 8.270 nan 0.000 0.436 204 M N 0.587 120.049 119.600 -0.229 0.000 2.159 204 M HA -0.155 4.318 4.480 -0.011 0.000 0.263 204 M C 1.691 177.893 176.300 -0.165 0.000 1.063 204 M CA 1.646 56.850 55.300 -0.159 0.000 1.110 204 M CB -0.029 32.552 32.600 -0.033 0.000 1.374 204 M HN 0.337 nan 8.290 nan 0.000 0.411 205 L N -0.408 120.751 121.223 -0.106 0.000 2.209 205 L HA -0.129 4.204 4.340 -0.011 0.000 0.207 205 L C 2.063 178.877 176.870 -0.093 0.000 1.094 205 L CA 0.410 55.207 54.840 -0.070 0.000 0.790 205 L CB -0.705 41.352 42.059 -0.002 0.000 0.932 205 L HN 0.256 nan 8.230 nan 0.000 0.447 206 N N 0.444 119.084 118.700 -0.099 0.000 2.120 206 N HA -0.189 4.545 4.740 -0.011 0.000 0.188 206 N C 1.696 177.140 175.510 -0.110 0.000 1.024 206 N CA 1.299 54.300 53.050 -0.081 0.000 0.852 206 N CB -0.040 38.398 38.487 -0.082 0.000 1.003 206 N HN 0.378 nan 8.380 nan 0.000 0.424 207 E N 0.046 120.140 120.200 -0.176 0.000 2.208 207 E HA -0.103 4.240 4.350 -0.011 0.000 0.193 207 E C 1.741 178.090 176.600 -0.417 0.000 0.988 207 E CA 0.147 56.393 56.400 -0.257 0.000 0.828 207 E CB -0.009 29.501 29.700 -0.317 0.000 0.763 207 E HN 0.131 nan 8.360 nan 0.000 0.478 208 L N 1.240 122.243 121.223 -0.367 0.000 2.046 208 L HA -0.232 4.102 4.340 -0.011 0.000 0.208 208 L C 2.365 179.122 176.870 -0.189 0.000 1.077 208 L CA 1.846 56.469 54.840 -0.362 0.000 0.747 208 L CB -0.474 41.418 42.059 -0.278 0.000 0.896 208 L HN 0.008 nan 8.230 nan 0.000 0.432 209 Q N -0.284 119.454 119.800 -0.103 0.000 2.061 209 Q HA -0.255 4.079 4.340 -0.011 0.000 0.204 209 Q C 2.202 178.208 176.000 0.011 0.000 0.984 209 Q CA 2.163 57.946 55.803 -0.033 0.000 0.846 209 Q CB -0.341 28.389 28.738 -0.014 0.000 0.902 209 Q HN 0.684 nan 8.270 nan 0.000 0.421 210 Q N -1.139 118.677 119.800 0.026 0.000 2.030 210 Q HA -0.202 4.131 4.340 -0.011 0.000 0.204 210 Q C 2.099 178.214 176.000 0.192 0.000 0.986 210 Q CA 2.003 57.868 55.803 0.104 0.000 0.843 210 Q CB -0.421 28.394 28.738 0.128 0.000 0.904 210 Q HN 0.586 nan 8.270 nan 0.000 0.420 211 Y N -0.603 119.654 120.300 -0.071 0.000 2.256 211 Y HA -0.305 4.239 4.550 -0.009 0.000 0.288 211 Y C 2.626 178.485 175.900 -0.067 0.000 1.155 211 Y CA 0.169 58.214 58.100 -0.090 0.000 1.203 211 Y CB -0.055 38.272 38.460 -0.223 0.000 0.980 211 Y HN 0.287 nan 8.280 nan 0.000 0.530 212 C N -0.125 119.199 119.300 0.039 0.000 2.446 212 C HA -0.164 4.290 4.460 -0.011 0.000 0.277 212 C C 2.247 177.383 174.990 0.245 0.000 1.275 212 C CA 1.074 60.097 59.018 0.008 0.000 1.727 212 C CB -0.724 26.945 27.740 -0.118 0.000 2.010 212 C HN 0.548 nan 8.230 nan 0.000 0.486 213 D N 0.215 120.718 120.400 0.170 0.000 2.162 213 D HA -0.062 4.572 4.640 -0.011 0.000 0.203 213 D C 1.759 178.153 176.300 0.156 0.000 0.967 213 D CA 1.033 55.127 54.000 0.158 0.000 0.840 213 D CB -0.367 40.494 40.800 0.101 0.000 0.972 213 D HN 0.580 nan 8.370 nan 0.000 0.482 214 E N -0.793 119.503 120.200 0.161 0.000 2.444 214 E HA 0.019 4.363 4.350 -0.011 0.000 0.191 214 E C -0.247 176.449 176.600 0.161 0.000 1.041 214 E CA -0.491 55.981 56.400 0.119 0.000 0.883 214 E CB 0.245 29.996 29.700 0.085 0.000 1.024 214 E HN 0.164 nan 8.360 nan 0.000 0.470 215 W N 1.826 123.143 121.300 0.030 0.000 2.311 215 W HA 0.075 4.730 4.660 -0.009 0.000 0.310 215 W C 0.757 177.268 176.519 -0.013 0.000 1.274 215 W CA -0.316 57.032 57.345 0.005 0.000 1.215 215 W CB 0.886 30.388 29.460 0.070 0.000 1.227 215 W HN -0.055 nan 8.180 nan 0.000 0.523 216 Q N 3.769 123.208 119.800 -0.602 0.000 2.398 216 Q HA 0.147 4.480 4.340 -0.011 0.000 0.204 216 Q C 1.464 176.924 176.000 -0.901 0.000 0.932 216 Q CA 1.134 56.610 55.803 -0.545 0.000 0.916 216 Q CB 0.129 28.684 28.738 -0.305 0.000 1.024 216 Q HN 0.963 nan 8.270 nan 0.000 0.504 217 G N -0.237 107.347 108.800 -2.026 0.000 2.140 217 G HA2 -0.057 3.896 3.960 -0.011 0.000 0.211 217 G HA3 -0.057 3.896 3.960 -0.011 0.000 0.211 217 G C 0.265 174.679 174.900 -0.811 0.000 1.013 217 G CA 0.180 44.023 45.100 -2.096 0.000 0.705 217 G HN 0.690 nan 8.290 nan 0.000 0.508 218 G N 0.000 108.570 108.800 -0.383 0.000 5.446 218 G HA2 0.000 3.953 3.960 -0.011 0.000 0.244 218 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 218 G CA 0.000 45.199 45.100 0.164 0.000 0.502 218 G HN 0.000 nan 8.290 nan 0.000 0.925