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 2q04_1_D DATA FIRST_RESID 0 DATA SEQUENCE GXFEKQFNHR TLETSLGPVE IEGPVTSQIL ATYKLDPGLT AFRQPAEQHE DATA SEQUENCE ALVEIAALEE GRIIIARQGN DIIGYVTFLY PDPYETWSEG NNPYILELGA DATA SEQUENCE IEVAARFRGQ QIGKKLLEVS XLDPAXEHYL ILTTEYYWHW DLKGSGLSVW DATA SEQUENCE DYRKIXEKXX NHGGLVFFPT DDPEIASHPA NCLXARIGKH VAPEVVAHFD DATA SEQUENCE ALRLRRRFXY 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 0 G C 0.000 174.865 174.900 -0.058 0.000 0.946 0 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 3 E N 1.705 122.021 120.200 0.194 0.000 2.374 3 E HA 0.290 4.639 4.350 -0.001 0.000 0.260 3 E C -0.672 175.990 176.600 0.103 0.000 1.101 3 E CA -0.555 55.912 56.400 0.112 0.000 0.907 3 E CB 1.037 30.785 29.700 0.080 0.000 1.014 3 E HN 0.459 nan 8.360 nan 0.000 0.427 4 K N 1.985 122.427 120.400 0.069 0.000 2.257 4 K HA 0.109 4.428 4.320 -0.001 0.000 0.270 4 K C 0.097 176.737 176.600 0.067 0.000 1.098 4 K CA -0.238 56.076 56.287 0.046 0.000 0.943 4 K CB 0.769 33.291 32.500 0.037 0.000 1.316 4 K HN 0.331 nan 8.250 nan 0.000 0.447 5 Q N 3.699 123.527 119.800 0.047 0.000 2.271 5 Q HA 0.033 4.373 4.340 -0.001 0.000 0.273 5 Q C -0.928 175.127 176.000 0.092 0.000 1.051 5 Q CA -0.259 55.587 55.803 0.071 0.000 0.901 5 Q CB 0.360 29.117 28.738 0.032 0.000 1.174 5 Q HN 0.429 nan 8.270 nan 0.000 0.385 6 F N 5.352 125.313 119.950 0.017 0.000 2.495 6 F HA 0.244 4.770 4.527 -0.001 0.000 0.365 6 F C -0.381 175.442 175.800 0.039 0.000 1.090 6 F CA 0.234 58.252 58.000 0.030 0.000 1.235 6 F CB 0.527 39.548 39.000 0.034 0.000 1.119 6 F HN 0.548 nan 8.300 nan 0.000 0.562 7 N N 4.128 122.466 118.700 -0.603 0.000 2.242 7 N HA 0.196 4.936 4.740 -0.001 0.000 0.292 7 N C -1.859 173.357 175.510 -0.490 0.000 1.125 7 N CA -0.645 52.196 53.050 -0.348 0.000 0.783 7 N CB 2.012 40.388 38.487 -0.185 0.000 1.558 7 N HN 0.683 nan 8.380 nan 0.000 0.472 8 H N 1.246 120.153 119.070 -0.271 0.000 2.851 8 H HA 0.505 5.061 4.556 -0.001 0.000 0.372 8 H C -1.200 174.081 175.328 -0.078 0.000 1.158 8 H CA -0.352 55.590 56.048 -0.176 0.000 1.159 8 H CB 1.825 31.586 29.762 -0.001 0.000 1.757 8 H HN 0.485 nan 8.280 nan 0.000 0.546 9 R N 2.232 122.190 120.500 -0.904 0.000 2.668 9 R HA 0.271 4.610 4.340 -0.001 0.000 0.272 9 R C -1.077 174.770 176.300 -0.755 0.000 1.019 9 R CA -0.784 54.910 56.100 -0.677 0.000 0.894 9 R CB 2.059 32.183 30.300 -0.293 0.000 1.228 9 R HN 0.670 nan 8.270 nan 0.000 0.460 10 T N 2.262 116.586 114.554 -0.384 0.000 2.829 10 T HA 0.483 4.832 4.350 -0.001 0.000 0.282 10 T C -0.503 174.137 174.700 -0.099 0.000 0.990 10 T CA -0.495 61.511 62.100 -0.157 0.000 1.028 10 T CB 1.050 69.925 68.868 0.013 0.000 0.951 10 T HN 0.251 nan 8.240 nan 0.000 0.460 11 L N 3.288 124.467 121.223 -0.073 0.000 2.333 11 L HA 0.466 4.806 4.340 -0.001 0.000 0.280 11 L C -0.171 176.692 176.870 -0.012 0.000 1.004 11 L CA -0.396 54.414 54.840 -0.050 0.000 0.820 11 L CB 1.289 43.309 42.059 -0.065 0.000 1.247 11 L HN 0.579 nan 8.230 nan 0.000 0.416 12 E N 2.886 123.084 120.200 -0.004 0.000 2.316 12 E HA 0.445 4.794 4.350 -0.001 0.000 0.275 12 E C -0.439 176.173 176.600 0.020 0.000 1.029 12 E CA -0.021 56.386 56.400 0.012 0.000 0.871 12 E CB 0.837 30.541 29.700 0.007 0.000 1.022 12 E HN 0.722 nan 8.360 nan 0.000 0.418 13 T N -1.707 112.872 114.554 0.041 0.000 2.841 13 T HA 0.186 4.535 4.350 -0.001 0.000 0.296 13 T C 0.863 175.577 174.700 0.023 0.000 1.166 13 T CA -0.525 61.604 62.100 0.048 0.000 1.007 13 T CB 1.370 70.314 68.868 0.126 0.000 1.253 13 T HN 0.308 nan 8.240 nan 0.000 0.511 14 S N 0.262 115.956 115.700 -0.009 0.000 2.507 14 S HA 0.071 4.540 4.470 -0.001 0.000 0.235 14 S C 1.296 175.859 174.600 -0.062 0.000 0.988 14 S CA 0.256 58.434 58.200 -0.037 0.000 0.944 14 S CB -0.739 62.428 63.200 -0.055 0.000 0.762 14 S HN 0.634 nan 8.310 nan 0.000 0.526 15 L N 1.232 122.411 121.223 -0.073 0.000 2.769 15 L HA 0.465 4.805 4.340 -0.001 0.000 0.240 15 L C 1.061 177.958 176.870 0.045 0.000 1.163 15 L CA 0.079 54.856 54.840 -0.105 0.000 0.962 15 L CB -0.132 41.670 42.059 -0.428 0.000 1.258 15 L HN 0.580 nan 8.230 nan 0.000 0.513 16 G N 0.684 109.523 108.800 0.065 0.000 2.497 16 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.686 16 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.686 16 G C -3.133 171.823 174.900 0.095 0.000 1.288 16 G CA -1.177 43.969 45.100 0.077 0.000 0.899 16 G HN -0.152 nan 8.290 nan 0.000 0.608 17 P HA 0.432 nan 4.420 nan 0.000 0.271 17 P C -0.093 177.235 177.300 0.046 0.000 1.220 17 P CA -0.035 63.095 63.100 0.050 0.000 0.768 17 P CB 1.330 33.056 31.700 0.043 0.000 0.848 18 V N 4.012 123.938 119.914 0.019 0.000 2.513 18 V HA 0.232 4.351 4.120 -0.001 0.000 0.299 18 V C 0.429 176.501 176.094 -0.038 0.000 1.035 18 V CA -0.643 61.637 62.300 -0.033 0.000 0.889 18 V CB 1.665 33.435 31.823 -0.088 0.000 0.988 18 V HN 0.422 nan 8.190 nan 0.000 0.440 19 E N 4.811 124.998 120.200 -0.022 0.000 2.130 19 E HA 0.463 4.812 4.350 -0.001 0.000 0.284 19 E C -0.721 175.858 176.600 -0.034 0.000 1.018 19 E CA -0.125 56.301 56.400 0.042 0.000 0.817 19 E CB 1.761 31.557 29.700 0.161 0.000 1.078 19 E HN 0.521 nan 8.360 nan 0.000 0.396 20 I N 3.515 124.009 120.570 -0.128 0.000 2.354 20 I HA 0.200 4.370 4.170 -0.001 0.000 0.286 20 I C 0.303 176.330 176.117 -0.149 0.000 1.007 20 I CA -0.335 60.885 61.300 -0.135 0.000 1.167 20 I CB 0.650 38.553 38.000 -0.161 0.000 1.320 20 I HN 0.428 nan 8.210 nan 0.000 0.458 21 E N 5.129 125.277 120.200 -0.087 0.000 2.412 21 E HA 0.878 5.227 4.350 -0.001 0.000 0.279 21 E C -0.756 175.727 176.600 -0.196 0.000 0.984 21 E CA -1.097 55.188 56.400 -0.192 0.000 0.788 21 E CB 2.799 32.509 29.700 0.016 0.000 1.277 21 E HN 0.635 nan 8.360 nan 0.000 0.455 22 G N 0.706 109.220 108.800 -0.477 0.000 2.359 22 G HA2 0.243 4.203 3.960 -0.001 0.000 0.293 22 G HA3 0.243 4.203 3.960 -0.001 0.000 0.293 22 G C -3.199 171.589 174.900 -0.187 0.000 1.300 22 G CA -0.716 44.283 45.100 -0.169 0.000 0.888 22 G HN 0.455 nan 8.290 nan 0.000 0.541 23 P HA 0.439 nan 4.420 nan 0.000 0.276 23 P C 0.038 177.465 177.300 0.211 0.000 1.235 23 P CA -0.102 63.053 63.100 0.091 0.000 0.772 23 P CB 1.449 33.186 31.700 0.061 0.000 0.871 24 V N 3.485 123.523 119.914 0.206 0.000 2.607 24 V HA 0.260 4.379 4.120 -0.001 0.000 0.289 24 V C 1.334 177.509 176.094 0.134 0.000 1.053 24 V CA -0.272 62.174 62.300 0.244 0.000 0.996 24 V CB 0.982 32.969 31.823 0.272 0.000 0.995 24 V HN 0.703 nan 8.190 nan 0.000 0.476 25 T N 1.081 115.690 114.554 0.092 0.000 2.868 25 T HA 0.158 4.507 4.350 -0.001 0.000 0.292 25 T C 1.275 175.978 174.700 0.005 0.000 1.028 25 T CA 0.049 62.169 62.100 0.033 0.000 1.059 25 T CB 1.131 70.001 68.868 0.003 0.000 0.991 25 T HN 0.551 nan 8.240 nan 0.000 0.531 26 S N 1.453 117.143 115.700 -0.017 0.000 2.374 26 S HA -0.188 4.281 4.470 -0.001 0.000 0.227 26 S C 2.181 176.744 174.600 -0.062 0.000 1.037 26 S CA 1.571 59.744 58.200 -0.045 0.000 1.024 26 S CB -0.547 62.623 63.200 -0.049 0.000 0.861 26 S HN 0.784 nan 8.310 nan 0.000 0.456 27 Q N 0.747 120.512 119.800 -0.059 0.000 2.030 27 Q HA -0.041 4.298 4.340 -0.001 0.000 0.204 27 Q C 2.104 178.036 176.000 -0.114 0.000 0.986 27 Q CA 1.425 57.183 55.803 -0.075 0.000 0.843 27 Q CB -0.503 28.197 28.738 -0.064 0.000 0.904 27 Q HN 0.454 nan 8.270 nan 0.000 0.420 28 I N -0.376 120.119 120.570 -0.124 0.000 2.252 28 I HA -0.206 3.964 4.170 -0.001 0.000 0.245 28 I C 1.959 177.853 176.117 -0.372 0.000 1.102 28 I CA 0.930 62.088 61.300 -0.236 0.000 1.385 28 I CB -0.316 37.603 38.000 -0.136 0.000 1.064 28 I HN 0.167 nan 8.210 nan 0.000 0.414 29 L N 0.039 121.186 121.223 -0.127 0.000 2.079 29 L HA -0.260 4.080 4.340 -0.001 0.000 0.210 29 L C 2.526 179.442 176.870 0.076 0.000 1.081 29 L CA 1.479 56.334 54.840 0.027 0.000 0.752 29 L CB -0.603 41.491 42.059 0.058 0.000 0.896 29 L HN 0.283 nan 8.230 nan 0.000 0.433 30 A N -0.688 122.112 122.820 -0.034 0.000 2.121 30 A HA -0.151 4.169 4.320 -0.001 0.000 0.218 30 A C 2.221 179.842 177.584 0.062 0.000 1.154 30 A CA 1.685 53.739 52.037 0.027 0.000 0.679 30 A CB -0.657 18.307 19.000 -0.059 0.000 0.795 30 A HN 0.542 nan 8.150 nan 0.000 0.458 31 T N -3.897 110.576 114.554 -0.134 0.000 3.081 31 T HA 0.190 4.539 4.350 -0.001 0.000 0.255 31 T C 0.621 175.251 174.700 -0.117 0.000 1.113 31 T CA -0.043 61.957 62.100 -0.168 0.000 1.082 31 T CB -0.381 68.325 68.868 -0.270 0.000 0.939 31 T HN 0.250 nan 8.240 nan 0.000 0.506 32 Y N 1.558 121.889 120.300 0.051 0.000 2.356 32 Y HA 0.652 5.202 4.550 -0.000 0.000 0.341 32 Y C 0.561 176.359 175.900 -0.169 0.000 1.343 32 Y CA -1.709 56.377 58.100 -0.024 0.000 1.570 32 Y CB 0.549 39.011 38.460 0.003 0.000 1.558 32 Y HN -0.014 nan 8.280 nan 0.000 0.557 33 K N 0.744 121.146 120.400 0.004 0.000 2.468 33 K HA 0.605 4.924 4.320 -0.001 0.000 0.252 33 K C -1.574 174.942 176.600 -0.141 0.000 0.932 33 K CA -0.817 55.372 56.287 -0.164 0.000 0.794 33 K CB 1.095 33.560 32.500 -0.059 0.000 1.241 33 K HN 0.536 nan 8.250 nan 0.000 0.428 34 L N 3.104 124.214 121.223 -0.188 0.000 2.349 34 L HA 0.365 4.705 4.340 -0.001 0.000 0.275 34 L C 0.424 177.290 176.870 -0.007 0.000 1.115 34 L CA 0.041 54.846 54.840 -0.058 0.000 0.820 34 L CB 1.097 43.148 42.059 -0.014 0.000 1.135 34 L HN 0.821 nan 8.230 nan 0.000 0.445 35 D N 4.978 125.393 120.400 0.026 0.000 2.450 35 D HA 0.047 4.686 4.640 -0.001 0.000 0.247 35 D C -1.426 174.910 176.300 0.060 0.000 1.162 35 D CA -0.914 53.115 54.000 0.047 0.000 0.879 35 D CB 1.060 41.900 40.800 0.068 0.000 1.163 35 D HN 0.302 nan 8.370 nan 0.000 0.472 36 P HA -0.148 nan 4.420 nan 0.000 0.218 36 P C 1.274 178.613 177.300 0.064 0.000 1.146 36 P CA 1.140 64.271 63.100 0.053 0.000 0.820 36 P CB 0.004 31.730 31.700 0.043 0.000 0.778 37 G N -0.137 108.707 108.800 0.074 0.000 2.509 37 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.218 37 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.218 37 G C 1.043 175.997 174.900 0.090 0.000 1.124 37 G CA -0.069 45.078 45.100 0.080 0.000 0.776 37 G HN 0.279 nan 8.290 nan 0.000 0.547 38 L N 2.292 123.579 121.223 0.107 0.000 2.821 38 L HA 0.151 4.491 4.340 -0.001 0.000 0.239 38 L C 0.112 177.076 176.870 0.157 0.000 1.391 38 L CA -0.106 54.825 54.840 0.151 0.000 1.231 38 L CB -0.190 41.996 42.059 0.212 0.000 1.598 38 L HN -0.049 nan 8.230 nan 0.000 0.428 39 T N -0.203 114.417 114.554 0.110 0.000 3.336 39 T HA 0.465 4.814 4.350 -0.001 0.000 0.384 39 T C 0.719 175.454 174.700 0.059 0.000 1.704 39 T CA 0.019 62.173 62.100 0.090 0.000 1.334 39 T CB 1.315 70.220 68.868 0.061 0.000 1.131 39 T HN 0.489 nan 8.240 nan 0.000 0.684 40 A N 1.107 123.970 122.820 0.071 0.000 1.949 40 A HA 0.481 4.800 4.320 -0.001 0.000 0.200 40 A C 1.107 178.588 177.584 -0.171 0.000 1.832 40 A CA -0.078 51.911 52.037 -0.080 0.000 1.004 40 A CB -0.332 18.576 19.000 -0.154 0.000 1.102 40 A HN 0.519 nan 8.150 nan 0.000 0.595 41 F N 0.108 120.093 119.950 0.058 0.000 2.335 41 F HA 0.358 4.884 4.527 -0.001 0.000 0.296 41 F C 1.318 177.138 175.800 0.033 0.000 1.091 41 F CA 1.347 59.368 58.000 0.034 0.000 1.399 41 F CB 0.240 39.284 39.000 0.073 0.000 1.067 41 F HN 0.119 nan 8.300 nan 0.000 0.520 42 R N -0.917 119.723 120.500 0.233 0.000 2.733 42 R HA 0.262 4.601 4.340 -0.001 0.000 0.272 42 R C -1.338 175.032 176.300 0.117 0.000 1.029 42 R CA -0.895 55.289 56.100 0.140 0.000 0.888 42 R CB 0.973 31.349 30.300 0.128 0.000 1.251 42 R HN -0.189 nan 8.270 nan 0.000 0.464 43 Q N 1.532 121.381 119.800 0.081 0.000 2.364 43 Q HA 0.175 4.515 4.340 -0.001 0.000 0.267 43 Q C -1.968 174.081 176.000 0.082 0.000 0.999 43 Q CA -1.124 54.722 55.803 0.071 0.000 0.886 43 Q CB 1.198 29.967 28.738 0.051 0.000 1.243 43 Q HN 0.274 nan 8.270 nan 0.000 0.415 44 P HA -0.295 nan 4.420 nan 0.000 0.215 44 P C 0.348 177.703 177.300 0.091 0.000 1.163 44 P CA 2.458 65.610 63.100 0.087 0.000 0.894 44 P CB -0.011 31.729 31.700 0.066 0.000 0.791 45 A N -0.754 122.111 122.820 0.075 0.000 1.948 45 A HA -0.255 4.064 4.320 -0.001 0.000 0.220 45 A C 2.081 179.717 177.584 0.085 0.000 1.177 45 A CA 2.119 54.207 52.037 0.085 0.000 0.636 45 A CB -1.166 17.869 19.000 0.058 0.000 0.815 45 A HN 0.158 nan 8.150 nan 0.000 0.449 46 E N -1.336 118.902 120.200 0.063 0.000 2.140 46 E HA -0.047 4.303 4.350 -0.001 0.000 0.191 46 E C 2.126 178.745 176.600 0.032 0.000 0.973 46 E CA 1.086 57.511 56.400 0.041 0.000 0.829 46 E CB -0.230 29.492 29.700 0.037 0.000 0.781 46 E HN 0.631 nan 8.360 nan 0.000 0.466 47 Q N -0.108 119.724 119.800 0.053 0.000 2.119 47 Q HA -0.160 4.180 4.340 -0.001 0.000 0.201 47 Q C 1.970 177.956 176.000 -0.022 0.000 0.972 47 Q CA 1.601 57.416 55.803 0.020 0.000 0.847 47 Q CB -0.249 28.534 28.738 0.075 0.000 0.903 47 Q HN 0.544 nan 8.270 nan 0.000 0.433 48 H N -0.355 118.676 119.070 -0.066 0.000 2.352 48 H HA -0.135 4.421 4.556 -0.001 0.000 0.299 48 H C 1.811 177.098 175.328 -0.069 0.000 1.097 48 H CA 1.600 57.604 56.048 -0.074 0.000 1.311 48 H CB 0.257 30.006 29.762 -0.023 0.000 1.377 48 H HN 0.455 nan 8.280 nan 0.000 0.504 49 E N 0.115 120.235 120.200 -0.135 0.000 2.110 49 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 49 E C 2.314 178.826 176.600 -0.147 0.000 0.988 49 E CA 0.813 57.108 56.400 -0.175 0.000 0.804 49 E CB -0.058 29.596 29.700 -0.076 0.000 0.745 49 E HN 0.560 nan 8.360 nan 0.000 0.458 50 A N 0.509 123.264 122.820 -0.109 0.000 1.898 50 A HA -0.154 4.166 4.320 -0.001 0.000 0.216 50 A C 2.003 179.504 177.584 -0.140 0.000 1.181 50 A CA 0.939 52.915 52.037 -0.102 0.000 0.620 50 A CB -0.408 18.544 19.000 -0.080 0.000 0.819 50 A HN 0.233 nan 8.150 nan 0.000 0.442 51 L N -0.448 120.660 121.223 -0.192 0.000 2.083 51 L HA -0.110 4.229 4.340 -0.001 0.000 0.209 51 L C 2.538 179.319 176.870 -0.149 0.000 1.083 51 L CA 1.306 56.027 54.840 -0.199 0.000 0.752 51 L CB -0.799 41.118 42.059 -0.237 0.000 0.899 51 L HN 0.207 nan 8.230 nan 0.000 0.433 52 V N -0.841 118.958 119.914 -0.191 0.000 2.515 52 V HA -0.240 3.880 4.120 -0.001 0.000 0.250 52 V C 2.359 178.388 176.094 -0.108 0.000 1.058 52 V CA 1.384 63.584 62.300 -0.166 0.000 1.064 52 V CB -0.471 31.206 31.823 -0.243 0.000 0.675 52 V HN 0.480 nan 8.190 nan 0.000 0.461 53 E N -0.054 120.085 120.200 -0.101 0.000 2.072 53 E HA -0.126 4.223 4.350 -0.001 0.000 0.190 53 E C 2.197 178.766 176.600 -0.051 0.000 0.982 53 E CA 1.221 57.582 56.400 -0.065 0.000 0.803 53 E CB -0.130 29.537 29.700 -0.054 0.000 0.755 53 E HN 0.542 nan 8.360 nan 0.000 0.453 54 I N 1.128 121.661 120.570 -0.061 0.000 2.252 54 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 54 I C 2.457 178.550 176.117 -0.040 0.000 1.102 54 I CA 0.848 62.119 61.300 -0.050 0.000 1.385 54 I CB -0.222 37.739 38.000 -0.065 0.000 1.064 54 I HN 0.068 nan 8.210 nan 0.000 0.414 55 A N 0.538 123.334 122.820 -0.040 0.000 2.070 55 A HA -0.054 4.265 4.320 -0.001 0.000 0.220 55 A C 2.385 179.956 177.584 -0.021 0.000 1.159 55 A CA 1.622 53.647 52.037 -0.020 0.000 0.656 55 A CB -0.552 18.440 19.000 -0.012 0.000 0.800 55 A HN 0.443 nan 8.150 nan 0.000 0.453 56 A N -0.691 122.111 122.820 -0.030 0.000 2.123 56 A HA 0.394 4.714 4.320 -0.001 0.000 0.214 56 A C 0.945 178.519 177.584 -0.018 0.000 1.152 56 A CA -0.147 51.876 52.037 -0.024 0.000 0.728 56 A CB -0.295 18.688 19.000 -0.029 0.000 0.814 56 A HN 0.429 nan 8.150 nan 0.000 0.464 57 L N 0.109 121.319 121.223 -0.021 0.000 2.461 57 L HA 0.031 4.371 4.340 -0.001 0.000 0.272 57 L C 1.694 178.547 176.870 -0.028 0.000 1.197 57 L CA -0.067 54.762 54.840 -0.018 0.000 0.836 57 L CB 0.458 42.501 42.059 -0.027 0.000 1.105 57 L HN 0.553 nan 8.230 nan 0.000 0.477 58 E N 1.832 122.023 120.200 -0.014 0.000 2.097 58 E HA -0.258 4.091 4.350 -0.001 0.000 0.196 58 E C 1.438 178.007 176.600 -0.053 0.000 1.000 58 E CA 1.884 58.277 56.400 -0.012 0.000 0.804 58 E CB 0.209 29.923 29.700 0.023 0.000 0.740 58 E HN 0.748 nan 8.360 nan 0.000 0.454 59 E N 0.204 120.321 120.200 -0.139 0.000 2.476 59 E HA 0.062 4.412 4.350 -0.001 0.000 0.199 59 E C 0.652 177.109 176.600 -0.237 0.000 1.021 59 E CA 0.393 56.635 56.400 -0.264 0.000 0.907 59 E CB 0.050 29.356 29.700 -0.658 0.000 0.974 59 E HN 0.163 nan 8.360 nan 0.000 0.489 60 G N 1.165 109.878 108.800 -0.146 0.000 2.491 60 G HA2 0.365 4.325 3.960 -0.001 0.000 0.242 60 G HA3 0.365 4.325 3.960 -0.001 0.000 0.242 60 G C -0.534 174.344 174.900 -0.036 0.000 1.266 60 G CA -0.446 44.604 45.100 -0.084 0.000 0.844 60 G HN 0.084 nan 8.290 nan 0.000 0.571 61 R N 0.788 121.307 120.500 0.031 0.000 2.522 61 R HA 0.296 4.636 4.340 -0.001 0.000 0.283 61 R C -1.241 175.140 176.300 0.135 0.000 1.074 61 R CA -0.826 55.323 56.100 0.083 0.000 0.925 61 R CB 2.070 32.418 30.300 0.081 0.000 1.205 61 R HN 0.294 nan 8.270 nan 0.000 0.436 62 I N 4.751 125.378 120.570 0.094 0.000 2.410 62 I HA 0.373 4.542 4.170 -0.001 0.000 0.286 62 I C -0.503 175.679 176.117 0.108 0.000 1.009 62 I CA -0.858 60.492 61.300 0.083 0.000 1.111 62 I CB 1.545 39.566 38.000 0.035 0.000 1.262 62 I HN 0.500 nan 8.210 nan 0.000 0.443 63 I N 7.387 128.027 120.570 0.117 0.000 2.377 63 I HA 0.457 4.627 4.170 -0.001 0.000 0.293 63 I C 0.266 176.429 176.117 0.077 0.000 0.987 63 I CA -0.407 60.941 61.300 0.080 0.000 1.185 63 I CB 1.518 39.562 38.000 0.072 0.000 1.341 63 I HN 0.395 nan 8.210 nan 0.000 0.455 64 I N 2.364 122.966 120.570 0.054 0.000 2.797 64 I HA 0.973 5.143 4.170 -0.001 0.000 0.307 64 I C -0.448 175.650 176.117 -0.032 0.000 1.033 64 I CA -0.987 60.339 61.300 0.043 0.000 1.071 64 I CB 2.154 40.182 38.000 0.047 0.000 1.255 64 I HN 0.546 nan 8.210 nan 0.000 0.445 65 A N 4.547 127.324 122.820 -0.072 0.000 2.288 65 A HA 0.787 5.106 4.320 -0.001 0.000 0.320 65 A C -0.420 177.050 177.584 -0.190 0.000 1.217 65 A CA -0.676 51.275 52.037 -0.143 0.000 0.840 65 A CB 0.913 19.800 19.000 -0.190 0.000 1.179 65 A HN 0.882 nan 8.150 nan 0.000 0.504 66 R N 2.372 122.758 120.500 -0.191 0.000 2.564 66 R HA 0.436 4.775 4.340 -0.001 0.000 0.284 66 R C -1.578 174.620 176.300 -0.170 0.000 1.031 66 R CA -0.325 55.643 56.100 -0.221 0.000 0.904 66 R CB 1.389 31.520 30.300 -0.282 0.000 1.199 66 R HN 0.795 nan 8.270 nan 0.000 0.443 67 Q N 2.912 122.617 119.800 -0.158 0.000 2.413 67 Q HA 0.309 4.649 4.340 -0.001 0.000 0.258 67 Q C 0.144 176.111 176.000 -0.054 0.000 1.037 67 Q CA 0.187 55.948 55.803 -0.070 0.000 0.764 67 Q CB 2.002 30.732 28.738 -0.014 0.000 1.217 67 Q HN 1.040 nan 8.270 nan 0.000 0.490 68 G N 3.378 112.153 108.800 -0.042 0.000 2.543 68 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.286 68 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.286 68 G C 0.502 175.378 174.900 -0.041 0.000 1.153 68 G CA 0.160 45.251 45.100 -0.017 0.000 0.968 68 G HN 0.606 nan 8.290 nan 0.000 0.544 69 N N 2.447 121.155 118.700 0.013 0.000 2.280 69 N HA 0.152 4.891 4.740 -0.001 0.000 0.192 69 N C -0.523 174.990 175.510 0.006 0.000 1.109 69 N CA 0.573 53.681 53.050 0.096 0.000 0.855 69 N CB 0.244 38.828 38.487 0.161 0.000 0.974 69 N HN 0.508 nan 8.380 nan 0.000 0.482 70 D N 1.058 121.416 120.400 -0.070 0.000 2.280 70 D HA 0.264 4.903 4.640 -0.001 0.000 0.236 70 D C 0.365 176.581 176.300 -0.141 0.000 1.082 70 D CA -0.222 53.736 54.000 -0.070 0.000 0.834 70 D CB 1.901 42.684 40.800 -0.027 0.000 1.100 70 D HN 0.011 nan 8.370 nan 0.000 0.486 71 I N 2.847 123.346 120.570 -0.118 0.000 2.352 71 I HA 0.046 4.215 4.170 -0.001 0.000 0.290 71 I C 1.392 177.461 176.117 -0.080 0.000 1.036 71 I CA -0.331 60.903 61.300 -0.109 0.000 1.336 71 I CB 0.737 38.726 38.000 -0.018 0.000 1.407 71 I HN 0.359 nan 8.210 nan 0.000 0.497 72 I N 2.621 123.084 120.570 -0.177 0.000 4.082 72 I HA 0.576 4.745 4.170 -0.001 0.000 0.337 72 I C 0.610 176.611 176.117 -0.194 0.000 1.352 72 I CA -0.059 61.097 61.300 -0.239 0.000 1.097 72 I CB 0.343 37.940 38.000 -0.672 0.000 1.048 72 I HN 0.441 nan 8.210 nan 0.000 0.393 73 G N 0.218 108.941 108.800 -0.129 0.000 2.632 73 G HA2 0.606 4.565 3.960 -0.001 0.000 0.292 73 G HA3 0.606 4.565 3.960 -0.001 0.000 0.292 73 G C -1.911 172.975 174.900 -0.024 0.000 1.465 73 G CA -0.402 44.611 45.100 -0.144 0.000 0.824 73 G HN 0.351 nan 8.290 nan 0.000 0.509 74 Y N -2.440 117.819 120.300 -0.068 0.000 2.713 74 Y HA 0.819 5.368 4.550 -0.000 0.000 0.335 74 Y C -1.750 174.087 175.900 -0.104 0.000 1.222 74 Y CA -1.628 56.428 58.100 -0.072 0.000 1.061 74 Y CB 1.405 39.834 38.460 -0.052 0.000 1.314 74 Y HN 1.029 nan 8.280 nan 0.000 0.453 75 V N 1.696 121.671 119.914 0.102 0.000 2.888 75 V HA 0.820 4.939 4.120 -0.001 0.000 0.309 75 V C -1.032 174.972 176.094 -0.150 0.000 1.114 75 V CA 0.206 62.453 62.300 -0.089 0.000 0.940 75 V CB 2.265 33.987 31.823 -0.168 0.000 1.021 75 V HN 1.371 nan 8.190 nan 0.000 0.426 76 T N 2.863 117.192 114.554 -0.375 0.000 2.887 76 T HA 0.830 5.179 4.350 -0.001 0.000 0.288 76 T C -1.173 173.105 174.700 -0.703 0.000 1.021 76 T CA -0.448 61.441 62.100 -0.351 0.000 1.000 76 T CB 1.558 70.306 68.868 -0.200 0.000 1.034 76 T HN 0.420 nan 8.240 nan 0.000 0.467 77 F N 2.489 122.394 119.950 -0.076 0.000 2.557 77 F HA 0.760 5.286 4.527 -0.001 0.000 0.316 77 F C -0.348 175.373 175.800 -0.132 0.000 1.141 77 F CA -1.049 56.888 58.000 -0.106 0.000 0.922 77 F CB 2.076 40.992 39.000 -0.141 0.000 1.194 77 F HN 0.887 nan 8.300 nan 0.000 0.443 78 L N -0.802 120.447 121.223 0.043 0.000 2.838 78 L HA 0.640 4.979 4.340 -0.001 0.000 0.266 78 L C -1.705 175.177 176.870 0.020 0.000 1.040 78 L CA -1.342 53.468 54.840 -0.049 0.000 0.906 78 L CB 1.376 43.424 42.059 -0.018 0.000 1.501 78 L HN 0.301 nan 8.230 nan 0.000 0.407 79 Y N 0.481 120.816 120.300 0.058 0.000 2.683 79 Y HA 0.249 4.798 4.550 -0.001 0.000 0.340 79 Y C -1.968 173.984 175.900 0.086 0.000 1.245 79 Y CA -1.194 56.948 58.100 0.070 0.000 1.485 79 Y CB -0.482 38.011 38.460 0.056 0.000 1.328 79 Y HN 0.375 nan 8.280 nan 0.000 0.603 80 P HA -0.113 nan 4.420 nan 0.000 0.265 80 P C -0.295 177.131 177.300 0.209 0.000 1.187 80 P CA 0.056 63.303 63.100 0.246 0.000 0.766 80 P CB 0.445 32.314 31.700 0.282 0.000 0.820 81 D N 4.283 124.808 120.400 0.208 0.000 2.531 81 D HA -0.042 4.597 4.640 -0.001 0.000 0.239 81 D C -1.364 175.015 176.300 0.131 0.000 1.144 81 D CA -1.318 52.795 54.000 0.189 0.000 0.869 81 D CB 0.414 41.344 40.800 0.218 0.000 1.160 81 D HN 0.160 nan 8.370 nan 0.000 0.484 82 P HA -0.122 nan 4.420 nan 0.000 0.222 82 P C -0.164 176.889 177.300 -0.412 0.000 1.142 82 P CA 1.135 64.130 63.100 -0.175 0.000 0.788 82 P CB -0.051 31.502 31.700 -0.245 0.000 0.767 83 Y N -0.827 119.516 120.300 0.072 0.000 2.774 83 Y HA 0.334 4.884 4.550 -0.001 0.000 0.305 83 Y C 0.746 176.691 175.900 0.074 0.000 1.067 83 Y CA -0.365 57.771 58.100 0.060 0.000 1.304 83 Y CB 0.112 38.602 38.460 0.050 0.000 1.209 83 Y HN -0.064 nan 8.280 nan 0.000 0.543 84 E N -1.445 118.838 120.200 0.139 0.000 2.445 84 E HA 0.282 4.631 4.350 -0.001 0.000 0.273 84 E C 0.299 176.917 176.600 0.029 0.000 0.961 84 E CA -0.457 56.027 56.400 0.139 0.000 0.807 84 E CB 1.845 31.700 29.700 0.259 0.000 1.362 84 E HN -0.034 nan 8.360 nan 0.000 0.453 85 T N -0.048 114.439 114.554 -0.111 0.000 2.788 85 T HA -0.143 4.207 4.350 -0.001 0.000 0.268 85 T C 0.981 175.493 174.700 -0.313 0.000 1.044 85 T CA 1.366 63.260 62.100 -0.343 0.000 1.139 85 T CB -0.159 68.277 68.868 -0.721 0.000 0.867 85 T HN 0.465 nan 8.240 nan 0.000 0.454 86 W N 1.903 123.272 121.300 0.116 0.000 3.077 86 W HA 0.129 4.788 4.660 -0.001 0.000 0.245 86 W C 2.234 178.812 176.519 0.099 0.000 1.316 86 W CA 0.207 57.626 57.345 0.123 0.000 1.537 86 W CB -0.393 29.155 29.460 0.147 0.000 1.131 86 W HN 0.277 nan 8.180 nan 0.000 0.695 87 S N -1.286 114.525 115.700 0.185 0.000 2.524 87 S HA 0.038 4.508 4.470 -0.001 0.000 0.215 87 S C 0.498 175.133 174.600 0.058 0.000 0.986 87 S CA -0.445 57.819 58.200 0.107 0.000 0.911 87 S CB -0.182 63.056 63.200 0.063 0.000 0.805 87 S HN 0.282 nan 8.310 nan 0.000 0.501 88 E N 1.177 121.421 120.200 0.073 0.000 2.415 88 E HA 0.355 4.704 4.350 -0.001 0.000 0.263 88 E C 1.221 177.927 176.600 0.176 0.000 0.995 88 E CA 0.901 57.346 56.400 0.075 0.000 0.915 88 E CB -0.147 29.584 29.700 0.052 0.000 0.951 88 E HN 0.472 nan 8.360 nan 0.000 0.449 89 G N 4.560 113.432 108.800 0.121 0.000 2.268 89 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.240 89 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.240 89 G C 0.325 175.285 174.900 0.099 0.000 1.010 89 G CA 0.065 45.275 45.100 0.183 0.000 0.618 89 G HN 0.731 nan 8.290 nan 0.000 0.516 90 N N 0.364 119.070 118.700 0.009 0.000 2.725 90 N HA -0.163 4.577 4.740 -0.001 0.000 0.251 90 N C -0.066 175.348 175.510 -0.161 0.000 1.031 90 N CA 1.259 54.242 53.050 -0.110 0.000 0.720 90 N CB -1.603 36.816 38.487 -0.112 0.000 0.930 90 N HN 0.884 nan 8.380 nan 0.000 0.543 91 N N 1.472 120.071 118.700 -0.169 0.000 2.440 91 N HA 0.016 4.755 4.740 -0.001 0.000 0.265 91 N C -1.216 174.165 175.510 -0.215 0.000 1.239 91 N CA -0.738 52.208 53.050 -0.174 0.000 0.909 91 N CB 0.846 39.136 38.487 -0.329 0.000 1.066 91 N HN 0.128 nan 8.380 nan 0.000 0.474 92 P HA -0.032 nan 4.420 nan 0.000 0.242 92 P C -0.207 176.928 177.300 -0.275 0.000 1.197 92 P CA 0.932 63.821 63.100 -0.352 0.000 0.765 92 P CB -0.010 31.422 31.700 -0.446 0.000 0.936 93 Y N -0.740 119.634 120.300 0.122 0.000 2.584 93 Y HA 0.359 4.908 4.550 -0.000 0.000 0.254 93 Y C 1.042 177.067 175.900 0.208 0.000 1.177 93 Y CA -0.486 57.645 58.100 0.052 0.000 1.216 93 Y CB 0.219 38.603 38.460 -0.126 0.000 1.172 93 Y HN -0.172 nan 8.280 nan 0.000 0.529 94 I N 1.714 122.476 120.570 0.319 0.000 2.355 94 I HA 0.299 4.469 4.170 -0.001 0.000 0.288 94 I C -0.619 175.704 176.117 0.343 0.000 0.999 94 I CA -0.378 61.069 61.300 0.244 0.000 1.163 94 I CB 1.251 39.312 38.000 0.102 0.000 1.316 94 I HN -0.061 nan 8.210 nan 0.000 0.454 95 L N 5.607 126.993 121.223 0.272 0.000 2.313 95 L HA 0.559 4.898 4.340 -0.001 0.000 0.268 95 L C -0.145 176.817 176.870 0.154 0.000 1.010 95 L CA -0.687 54.278 54.840 0.207 0.000 0.814 95 L CB 2.111 44.210 42.059 0.066 0.000 1.304 95 L HN 0.559 nan 8.230 nan 0.000 0.441 96 E N 1.372 121.660 120.200 0.147 0.000 2.187 96 E HA 0.288 4.637 4.350 -0.001 0.000 0.268 96 E C -1.181 175.460 176.600 0.069 0.000 0.896 96 E CA -0.743 55.713 56.400 0.093 0.000 0.766 96 E CB 2.058 31.810 29.700 0.087 0.000 1.142 96 E HN 0.490 nan 8.360 nan 0.000 0.408 97 L N 5.984 127.213 121.223 0.010 0.000 2.454 97 L HA 0.256 4.596 4.340 -0.001 0.000 0.284 97 L C 1.090 177.840 176.870 -0.198 0.000 1.139 97 L CA 0.097 54.804 54.840 -0.221 0.000 0.911 97 L CB 0.070 42.031 42.059 -0.164 0.000 1.262 97 L HN 0.948 nan 8.230 nan 0.000 0.453 98 G N 3.967 112.634 108.800 -0.223 0.000 2.446 98 G HA2 0.078 4.038 3.960 -0.001 0.000 0.217 98 G HA3 0.078 4.038 3.960 -0.001 0.000 0.217 98 G C 0.438 175.197 174.900 -0.234 0.000 1.168 98 G CA 0.765 45.771 45.100 -0.158 0.000 0.771 98 G HN 0.768 nan 8.290 nan 0.000 0.551 99 A N -1.549 121.061 122.820 -0.350 0.000 2.605 99 A HA 0.651 4.970 4.320 -0.001 0.000 0.294 99 A C -1.755 175.604 177.584 -0.375 0.000 1.062 99 A CA -0.497 51.225 52.037 -0.525 0.000 0.682 99 A CB 1.031 19.261 19.000 -1.282 0.000 1.278 99 A HN 0.545 nan 8.150 nan 0.000 0.410 100 I N 0.786 121.196 120.570 -0.266 0.000 2.500 100 I HA 0.596 4.765 4.170 -0.001 0.000 0.286 100 I C -0.775 175.236 176.117 -0.178 0.000 1.063 100 I CA 0.007 61.161 61.300 -0.243 0.000 1.062 100 I CB 1.347 39.261 38.000 -0.142 0.000 1.223 100 I HN 0.823 nan 8.210 nan 0.000 0.435 101 E N 5.980 125.882 120.200 -0.496 0.000 2.340 101 E HA 0.738 5.087 4.350 -0.001 0.000 0.273 101 E C -1.927 174.457 176.600 -0.360 0.000 0.891 101 E CA -0.718 55.479 56.400 -0.338 0.000 0.757 101 E CB 2.754 32.253 29.700 -0.335 0.000 1.231 101 E HN 0.373 nan 8.360 nan 0.000 0.439 102 V N 1.704 121.532 119.914 -0.143 0.000 2.851 102 V HA 0.495 4.615 4.120 -0.001 0.000 0.307 102 V C -0.286 175.816 176.094 0.014 0.000 1.129 102 V CA -0.960 61.287 62.300 -0.088 0.000 0.932 102 V CB 1.598 33.380 31.823 -0.068 0.000 1.024 102 V HN 0.886 nan 8.190 nan 0.000 0.426 103 A N 2.791 125.650 122.820 0.065 0.000 2.511 103 A HA 0.583 4.902 4.320 -0.001 0.000 0.242 103 A C 1.652 179.328 177.584 0.153 0.000 1.069 103 A CA 0.566 52.686 52.037 0.139 0.000 0.763 103 A CB 0.386 19.518 19.000 0.220 0.000 1.001 103 A HN 1.759 nan 8.150 nan 0.000 0.498 104 A N 2.632 125.511 122.820 0.097 0.000 1.940 104 A HA -0.269 4.050 4.320 -0.001 0.000 0.221 104 A C 2.135 179.743 177.584 0.041 0.000 1.190 104 A CA 2.185 54.259 52.037 0.061 0.000 0.647 104 A CB -0.562 18.464 19.000 0.043 0.000 0.821 104 A HN 1.025 nan 8.150 nan 0.000 0.457 105 R N -2.310 118.207 120.500 0.028 0.000 2.189 105 R HA 0.029 4.369 4.340 -0.001 0.000 0.218 105 R C 0.671 176.857 176.300 -0.189 0.000 1.074 105 R CA 1.333 57.375 56.100 -0.097 0.000 0.991 105 R CB -0.498 29.701 30.300 -0.169 0.000 0.883 105 R HN 0.385 nan 8.270 nan 0.000 0.457 106 F N 1.726 121.661 119.950 -0.024 0.000 2.701 106 F HA 0.294 4.821 4.527 -0.001 0.000 0.295 106 F C 0.451 176.223 175.800 -0.046 0.000 1.165 106 F CA -0.382 57.598 58.000 -0.034 0.000 1.399 106 F CB 0.190 39.169 39.000 -0.036 0.000 0.996 106 F HN -0.217 nan 8.300 nan 0.000 0.513 107 R N -0.119 120.419 120.500 0.062 0.000 2.457 107 R HA 0.468 4.808 4.340 -0.001 0.000 0.284 107 R C 1.055 177.344 176.300 -0.017 0.000 1.024 107 R CA 0.214 56.323 56.100 0.015 0.000 1.025 107 R CB 0.894 31.192 30.300 -0.004 0.000 1.063 107 R HN 0.349 nan 8.270 nan 0.000 0.493 108 G N 1.578 110.354 108.800 -0.038 0.000 2.147 108 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.244 108 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.244 108 G C 0.332 175.212 174.900 -0.033 0.000 1.005 108 G CA -0.015 45.056 45.100 -0.047 0.000 0.713 108 G HN 0.502 nan 8.290 nan 0.000 0.515 109 Q N -0.728 119.062 119.800 -0.017 0.000 2.159 109 Q HA 0.165 4.504 4.340 -0.001 0.000 0.217 109 Q C 1.213 177.199 176.000 -0.023 0.000 0.818 109 Q CA 0.461 56.262 55.803 -0.002 0.000 1.008 109 Q CB 0.524 29.294 28.738 0.053 0.000 1.148 109 Q HN 0.681 nan 8.270 nan 0.000 0.491 110 Q N -0.857 118.910 119.800 -0.054 0.000 2.460 110 Q HA -0.218 4.122 4.340 -0.001 0.000 0.248 110 Q C 1.062 176.997 176.000 -0.109 0.000 0.847 110 Q CA 0.761 56.508 55.803 -0.093 0.000 1.214 110 Q CB -2.593 26.090 28.738 -0.091 0.000 1.523 110 Q HN 0.485 nan 8.270 nan 0.000 0.602 111 I N -0.730 119.792 120.570 -0.080 0.000 2.252 111 I HA -0.184 3.986 4.170 -0.001 0.000 0.245 111 I C 2.336 178.380 176.117 -0.123 0.000 1.102 111 I CA 1.578 62.821 61.300 -0.094 0.000 1.385 111 I CB -0.447 37.507 38.000 -0.077 0.000 1.064 111 I HN 0.386 nan 8.210 nan 0.000 0.414 112 G N 1.204 109.930 108.800 -0.123 0.000 2.459 112 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.217 112 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.217 112 G C 1.722 176.533 174.900 -0.149 0.000 1.183 112 G CA 0.698 45.720 45.100 -0.130 0.000 0.776 112 G HN 0.316 nan 8.290 nan 0.000 0.552 113 K N 0.108 120.385 120.400 -0.205 0.000 2.032 113 K HA -0.069 4.250 4.320 -0.001 0.000 0.209 113 K C 2.583 178.966 176.600 -0.362 0.000 1.048 113 K CA 1.157 57.229 56.287 -0.358 0.000 0.927 113 K CB -0.110 32.066 32.500 -0.540 0.000 0.712 113 K HN 0.056 nan 8.250 nan 0.000 0.441 114 K N 0.720 120.961 120.400 -0.264 0.000 2.097 114 K HA -0.076 4.244 4.320 -0.001 0.000 0.205 114 K C 2.097 178.622 176.600 -0.124 0.000 1.050 114 K CA 0.671 56.849 56.287 -0.182 0.000 0.938 114 K CB -0.281 32.129 32.500 -0.151 0.000 0.718 114 K HN 0.033 nan 8.250 nan 0.000 0.442 115 L N 1.343 122.497 121.223 -0.114 0.000 2.013 115 L HA -0.179 4.161 4.340 -0.001 0.000 0.212 115 L C 2.237 179.095 176.870 -0.021 0.000 1.073 115 L CA 1.532 56.328 54.840 -0.073 0.000 0.753 115 L CB -0.780 41.227 42.059 -0.086 0.000 0.890 115 L HN 0.102 nan 8.230 nan 0.000 0.432 116 L N -1.384 119.827 121.223 -0.020 0.000 2.027 116 L HA -0.200 4.140 4.340 -0.001 0.000 0.206 116 L C 2.486 179.385 176.870 0.047 0.000 1.074 116 L CA 1.324 56.196 54.840 0.054 0.000 0.745 116 L CB -0.597 41.493 42.059 0.053 0.000 0.898 116 L HN 0.352 nan 8.230 nan 0.000 0.433 117 E N 0.326 120.536 120.200 0.017 0.000 2.070 117 E HA -0.233 4.116 4.350 -0.001 0.000 0.197 117 E C 2.192 178.790 176.600 -0.004 0.000 1.004 117 E CA 1.864 58.294 56.400 0.050 0.000 0.805 117 E CB 0.067 29.797 29.700 0.051 0.000 0.744 117 E HN 0.245 nan 8.360 nan 0.000 0.451 118 V N 0.920 120.808 119.914 -0.043 0.000 2.515 118 V HA -0.148 3.971 4.120 -0.001 0.000 0.250 118 V C 1.302 177.351 176.094 -0.074 0.000 1.058 118 V CA 1.033 63.286 62.300 -0.078 0.000 1.064 118 V CB -0.136 31.615 31.823 -0.121 0.000 0.675 118 V HN 0.151 nan 8.190 nan 0.000 0.461 122 D N 3.586 123.937 120.400 -0.081 0.000 2.346 122 D HA 0.113 4.753 4.640 -0.001 0.000 0.260 122 D C -1.296 174.956 176.300 -0.081 0.000 1.252 122 D CA -1.390 52.563 54.000 -0.078 0.000 0.895 122 D CB 1.428 42.167 40.800 -0.102 0.000 1.097 122 D HN 0.056 nan 8.370 nan 0.000 0.489 123 P HA -0.119 nan 4.420 nan 0.000 0.218 123 P C 0.443 177.703 177.300 -0.067 0.000 1.146 123 P CA 0.510 63.593 63.100 -0.028 0.000 0.813 123 P CB -0.032 31.666 31.700 -0.005 0.000 0.778 127 H N -0.695 118.339 119.070 -0.060 0.000 2.517 127 H HA 0.234 4.789 4.556 -0.001 0.000 0.282 127 H C -0.435 174.757 175.328 -0.227 0.000 1.023 127 H CA 0.401 56.367 56.048 -0.136 0.000 1.169 127 H CB 0.625 30.254 29.762 -0.222 0.000 1.454 127 H HN -0.002 nan 8.280 nan 0.000 0.556 128 Y N 0.377 120.721 120.300 0.073 0.000 2.499 128 Y HA 0.266 4.816 4.550 -0.001 0.000 0.347 128 Y C -0.340 175.557 175.900 -0.005 0.000 0.987 128 Y CA -0.807 57.350 58.100 0.096 0.000 1.044 128 Y CB 2.260 40.752 38.460 0.054 0.000 1.245 128 Y HN -0.046 nan 8.280 nan 0.000 0.461 129 L N 4.875 126.175 121.223 0.129 0.000 2.257 129 L HA 0.549 4.888 4.340 -0.001 0.000 0.290 129 L C -1.233 175.615 176.870 -0.036 0.000 1.044 129 L CA -0.214 54.595 54.840 -0.051 0.000 0.810 129 L CB 0.062 42.018 42.059 -0.172 0.000 1.193 129 L HN 0.567 nan 8.230 nan 0.000 0.425 130 I N 6.542 127.070 120.570 -0.070 0.000 2.328 130 I HA 0.249 4.418 4.170 -0.001 0.000 0.287 130 I C -0.379 175.680 176.117 -0.097 0.000 1.012 130 I CA -0.754 60.534 61.300 -0.019 0.000 1.195 130 I CB 1.355 39.377 38.000 0.037 0.000 1.350 130 I HN 0.478 nan 8.210 nan 0.000 0.464 131 L N 3.874 125.031 121.223 -0.111 0.000 2.332 131 L HA 0.922 5.261 4.340 -0.001 0.000 0.269 131 L C -0.144 176.661 176.870 -0.108 0.000 1.016 131 L CA -0.197 54.543 54.840 -0.166 0.000 0.809 131 L CB 1.859 43.786 42.059 -0.220 0.000 1.280 131 L HN 0.439 nan 8.230 nan 0.000 0.447 132 T N -0.338 114.132 114.554 -0.140 0.000 2.894 132 T HA 0.713 5.063 4.350 -0.001 0.000 0.309 132 T C -1.082 173.504 174.700 -0.191 0.000 1.208 132 T CA 0.049 62.077 62.100 -0.121 0.000 1.016 132 T CB 1.452 70.294 68.868 -0.043 0.000 1.192 132 T HN 1.143 nan 8.240 nan 0.000 0.491 133 T N 1.549 116.007 114.554 -0.160 0.000 2.812 133 T HA 0.732 5.082 4.350 -0.001 0.000 0.282 133 T C -1.005 173.553 174.700 -0.237 0.000 0.990 133 T CA -0.873 61.074 62.100 -0.255 0.000 0.960 133 T CB 1.434 70.209 68.868 -0.155 0.000 0.948 133 T HN 0.444 nan 8.240 nan 0.000 0.438 134 E N 2.804 122.790 120.200 -0.357 0.000 2.187 134 E HA 0.369 4.719 4.350 -0.001 0.000 0.268 134 E C -1.312 174.888 176.600 -0.666 0.000 0.896 134 E CA -0.592 55.695 56.400 -0.189 0.000 0.766 134 E CB 2.012 31.835 29.700 0.205 0.000 1.142 134 E HN 0.754 nan 8.360 nan 0.000 0.408 135 Y N 0.839 120.904 120.300 -0.393 0.000 2.376 135 Y HA 0.106 4.656 4.550 -0.001 0.000 0.340 135 Y C 1.010 175.876 175.900 -1.723 0.000 0.965 135 Y CA -1.034 56.380 58.100 -1.143 0.000 1.078 135 Y CB 0.941 38.539 38.460 -1.436 0.000 1.193 135 Y HN 0.578 nan 8.280 nan 0.000 0.452 136 Y N 0.035 119.176 120.300 -1.933 0.000 2.571 136 Y HA -0.101 4.448 4.550 -0.001 0.000 0.294 136 Y C 1.013 176.132 175.900 -1.301 0.000 1.141 136 Y CA 0.243 56.967 58.100 -2.292 0.000 1.308 136 Y CB -0.228 37.222 38.460 -1.683 0.000 1.002 136 Y HN 0.690 nan 8.280 nan 0.000 0.551 137 W N -0.678 119.775 121.300 -1.412 0.000 3.180 137 W HA 0.226 4.886 4.660 -0.001 0.000 0.254 137 W C 0.877 177.013 176.519 -0.638 0.000 1.318 137 W CA 0.346 57.026 57.345 -1.108 0.000 1.608 137 W CB -1.331 27.566 29.460 -0.938 0.000 1.124 137 W HN 0.161 nan 8.180 nan 0.000 0.694 138 H N -1.905 116.893 119.070 -0.454 0.000 2.582 138 H HA 0.049 4.604 4.556 -0.001 0.000 0.269 138 H C 0.522 175.751 175.328 -0.165 0.000 0.962 138 H CA -0.497 55.418 56.048 -0.221 0.000 1.230 138 H CB -0.042 29.632 29.762 -0.148 0.000 1.445 138 H HN -0.139 nan 8.280 nan 0.000 0.528 139 W N 2.260 123.375 121.300 -0.309 0.000 2.170 139 W HA 0.001 4.661 4.660 -0.001 0.000 0.342 139 W C 0.448 176.741 176.519 -0.377 0.000 1.294 139 W CA -0.731 56.255 57.345 -0.598 0.000 1.246 139 W CB -0.141 28.560 29.460 -1.266 0.000 1.156 139 W HN 0.156 nan 8.180 nan 0.000 0.572 140 D N 2.847 123.248 120.400 0.002 0.000 2.494 140 D HA 0.162 4.801 4.640 -0.001 0.000 0.217 140 D C 0.988 177.361 176.300 0.123 0.000 1.153 140 D CA 0.099 54.147 54.000 0.079 0.000 0.954 140 D CB 0.092 40.963 40.800 0.119 0.000 1.034 140 D HN 0.238 nan 8.370 nan 0.000 0.518 141 L N 2.397 123.666 121.223 0.076 0.000 2.127 141 L HA -0.010 4.329 4.340 -0.001 0.000 0.203 141 L C 2.401 179.325 176.870 0.090 0.000 1.080 141 L CA 0.381 55.287 54.840 0.110 0.000 0.768 141 L CB -0.260 41.856 42.059 0.095 0.000 0.924 141 L HN 0.311 nan 8.230 nan 0.000 0.444 142 K N 0.601 121.039 120.400 0.062 0.000 1.987 142 K HA -0.166 4.153 4.320 -0.001 0.000 0.216 142 K C 2.088 178.719 176.600 0.052 0.000 1.051 142 K CA 1.773 58.090 56.287 0.049 0.000 0.942 142 K CB -0.557 31.964 32.500 0.034 0.000 0.722 142 K HN 0.369 nan 8.250 nan 0.000 0.444 143 G N 0.943 109.776 108.800 0.055 0.000 2.433 143 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.216 143 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.216 143 G C 1.615 176.549 174.900 0.057 0.000 1.186 143 G CA 1.415 46.545 45.100 0.051 0.000 0.779 143 G HN 0.463 nan 8.290 nan 0.000 0.543 144 S N -0.035 115.718 115.700 0.088 0.000 2.399 144 S HA 0.211 4.681 4.470 -0.001 0.000 0.231 144 S C 2.145 176.785 174.600 0.067 0.000 1.022 144 S CA 1.372 59.623 58.200 0.086 0.000 0.983 144 S CB -0.559 62.737 63.200 0.161 0.000 0.803 144 S HN 1.730 nan 8.310 nan 0.000 0.480 145 G N 0.696 109.542 108.800 0.077 0.000 2.162 145 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.260 145 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.260 145 G C -0.028 174.918 174.900 0.077 0.000 0.976 145 G CA 0.536 45.675 45.100 0.064 0.000 0.655 145 G HN 0.568 nan 8.290 nan 0.000 0.533 146 L N 0.938 122.226 121.223 0.109 0.000 2.431 146 L HA 0.662 5.001 4.340 -0.001 0.000 0.260 146 L C 1.421 178.381 176.870 0.149 0.000 1.098 146 L CA -0.275 54.637 54.840 0.120 0.000 0.800 146 L CB 1.415 43.554 42.059 0.133 0.000 1.210 146 L HN 0.379 nan 8.230 nan 0.000 0.465 147 S N -0.372 115.419 115.700 0.151 0.000 2.632 147 S HA 0.209 4.678 4.470 -0.001 0.000 0.267 147 S C 1.036 175.767 174.600 0.218 0.000 1.276 147 S CA -0.847 57.459 58.200 0.177 0.000 0.998 147 S CB 1.533 64.843 63.200 0.182 0.000 0.953 147 S HN 0.329 nan 8.310 nan 0.000 0.547 148 V N 0.784 120.828 119.914 0.216 0.000 2.252 148 V HA -0.205 3.914 4.120 -0.001 0.000 0.249 148 V C 1.993 178.149 176.094 0.104 0.000 1.056 148 V CA 2.277 64.700 62.300 0.204 0.000 1.022 148 V CB -1.090 30.752 31.823 0.032 0.000 0.641 148 V HN 0.963 nan 8.190 nan 0.000 0.445 149 W N -0.330 121.102 121.300 0.220 0.000 2.518 149 W HA -0.039 4.621 4.660 -0.000 0.000 0.273 149 W C 2.302 178.876 176.519 0.091 0.000 1.247 149 W CA 0.902 58.341 57.345 0.156 0.000 1.288 149 W CB -0.263 29.252 29.460 0.092 0.000 1.107 149 W HN 0.242 nan 8.180 nan 0.000 0.586 150 D N -1.133 119.425 120.400 0.262 0.000 2.144 150 D HA -0.223 4.417 4.640 -0.001 0.000 0.200 150 D C 1.685 178.005 176.300 0.032 0.000 0.978 150 D CA 1.176 55.255 54.000 0.132 0.000 0.833 150 D CB -0.597 40.266 40.800 0.104 0.000 0.961 150 D HN 0.140 nan 8.370 nan 0.000 0.470 151 Y N 1.544 121.771 120.300 -0.123 0.000 2.145 151 Y HA -0.207 4.343 4.550 -0.001 0.000 0.286 151 Y C 2.422 177.967 175.900 -0.593 0.000 1.145 151 Y CA 1.695 59.586 58.100 -0.349 0.000 1.148 151 Y CB -0.137 38.096 38.460 -0.378 0.000 0.981 151 Y HN -0.202 nan 8.280 nan 0.000 0.507 152 R N 1.034 121.341 120.500 -0.322 0.000 2.080 152 R HA -0.160 4.180 4.340 -0.001 0.000 0.236 152 R C 2.106 178.345 176.300 -0.102 0.000 1.137 152 R CA 2.213 58.124 56.100 -0.315 0.000 0.943 152 R CB -0.482 29.758 30.300 -0.101 0.000 0.846 152 R HN 0.293 nan 8.270 nan 0.000 0.431 153 K N -0.113 120.296 120.400 0.015 0.000 2.032 153 K HA -0.101 4.219 4.320 -0.001 0.000 0.209 153 K C 1.108 177.669 176.600 -0.065 0.000 1.048 153 K CA 1.398 57.701 56.287 0.026 0.000 0.927 153 K CB -0.410 32.128 32.500 0.063 0.000 0.712 153 K HN 0.191 nan 8.250 nan 0.000 0.441 161 H N 1.348 120.413 119.070 -0.008 0.000 2.421 161 H HA 0.046 4.602 4.556 -0.001 0.000 0.298 161 H C 1.669 176.993 175.328 -0.007 0.000 1.087 161 H CA 2.135 58.175 56.048 -0.013 0.000 1.330 161 H CB -0.067 29.681 29.762 -0.023 0.000 1.388 161 H HN 0.343 nan 8.280 nan 0.000 0.526 162 G N -1.414 107.498 108.800 0.187 0.000 2.920 162 G HA2 0.164 4.123 3.960 -0.001 0.000 0.208 162 G HA3 0.164 4.123 3.960 -0.001 0.000 0.208 162 G C 1.202 176.146 174.900 0.073 0.000 1.159 162 G CA 0.545 45.723 45.100 0.130 0.000 0.784 162 G HN 0.667 nan 8.290 nan 0.000 0.535 163 G N -1.008 107.823 108.800 0.052 0.000 2.175 163 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.244 163 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.244 163 G C 0.178 175.112 174.900 0.057 0.000 0.982 163 G CA 0.026 45.145 45.100 0.032 0.000 0.641 163 G HN 0.357 nan 8.290 nan 0.000 0.527 164 L N 1.267 122.535 121.223 0.074 0.000 2.331 164 L HA 0.647 4.987 4.340 -0.001 0.000 0.278 164 L C 0.812 177.750 176.870 0.114 0.000 1.106 164 L CA -0.321 54.578 54.840 0.099 0.000 0.824 164 L CB 1.657 43.770 42.059 0.090 0.000 1.142 164 L HN 0.559 nan 8.230 nan 0.000 0.443 165 V N 0.566 120.579 119.914 0.166 0.000 3.001 165 V HA 0.537 4.656 4.120 -0.001 0.000 0.314 165 V C -0.346 175.836 176.094 0.147 0.000 1.099 165 V CA -1.167 61.198 62.300 0.109 0.000 0.989 165 V CB 1.584 33.404 31.823 -0.004 0.000 1.040 165 V HN 0.519 nan 8.190 nan 0.000 0.434 166 F N 2.953 122.873 119.950 -0.049 0.000 2.572 166 F HA 0.600 5.127 4.527 -0.001 0.000 0.370 166 F C -0.823 174.874 175.800 -0.171 0.000 1.103 166 F CA 0.169 58.165 58.000 -0.007 0.000 1.286 166 F CB 0.225 39.221 39.000 -0.005 0.000 1.105 166 F HN 0.480 nan 8.300 nan 0.000 0.583 167 F N 6.269 125.926 119.950 -0.489 0.000 2.529 167 F HA 0.428 4.955 4.527 -0.001 0.000 0.320 167 F C -2.170 173.268 175.800 -0.603 0.000 1.118 167 F CA -2.282 55.544 58.000 -0.290 0.000 0.915 167 F CB 1.430 40.428 39.000 -0.003 0.000 1.161 167 F HN 0.350 nan 8.300 nan 0.000 0.445 168 P HA 0.234 nan 4.420 nan 0.000 0.272 168 P C -0.525 176.784 177.300 0.016 0.000 1.223 168 P CA -0.098 63.002 63.100 -0.000 0.000 0.784 168 P CB 1.136 32.936 31.700 0.166 0.000 0.923 169 T N -0.180 114.401 114.554 0.045 0.000 2.885 169 T HA 0.341 4.691 4.350 -0.001 0.000 0.322 169 T C -0.886 173.868 174.700 0.090 0.000 1.387 169 T CA -0.540 61.608 62.100 0.080 0.000 1.041 169 T CB 0.709 69.683 68.868 0.177 0.000 1.287 169 T HN 0.407 nan 8.240 nan 0.000 0.491 170 D N 1.149 121.583 120.400 0.057 0.000 2.424 170 D HA 0.177 4.817 4.640 -0.001 0.000 0.220 170 D C 0.171 176.508 176.300 0.062 0.000 1.150 170 D CA -0.352 53.677 54.000 0.048 0.000 0.831 170 D CB -0.154 40.643 40.800 -0.005 0.000 0.981 170 D HN 0.514 nan 8.370 nan 0.000 0.500 171 D N 1.144 121.607 120.400 0.104 0.000 2.472 171 D HA 0.008 4.647 4.640 -0.001 0.000 0.248 171 D C -1.309 175.094 176.300 0.172 0.000 1.174 171 D CA -1.173 52.898 54.000 0.119 0.000 0.883 171 D CB 1.337 42.296 40.800 0.265 0.000 1.149 171 D HN -0.119 nan 8.370 nan 0.000 0.488 172 P HA -0.183 nan 4.420 nan 0.000 0.216 172 P C 0.974 178.410 177.300 0.226 0.000 1.153 172 P CA 1.106 64.299 63.100 0.156 0.000 0.858 172 P CB 0.171 31.941 31.700 0.117 0.000 0.789 173 E N -0.701 119.668 120.200 0.281 0.000 2.028 173 E HA -0.142 4.208 4.350 -0.001 0.000 0.191 173 E C 2.014 178.936 176.600 0.537 0.000 0.988 173 E CA 0.896 57.535 56.400 0.397 0.000 0.799 173 E CB -0.494 29.435 29.700 0.383 0.000 0.755 173 E HN 0.105 nan 8.360 nan 0.000 0.447 174 I N 0.697 121.573 120.570 0.511 0.000 2.226 174 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 174 I C 2.316 178.588 176.117 0.259 0.000 1.100 174 I CA 1.057 62.562 61.300 0.340 0.000 1.374 174 I CB -0.189 37.960 38.000 0.249 0.000 1.057 174 I HN 0.164 nan 8.210 nan 0.000 0.413 175 A N 0.292 123.261 122.820 0.248 0.000 2.209 175 A HA -0.113 4.207 4.320 -0.001 0.000 0.212 175 A C 2.325 180.036 177.584 0.212 0.000 1.158 175 A CA 1.298 53.454 52.037 0.200 0.000 0.742 175 A CB -0.601 18.496 19.000 0.162 0.000 0.790 175 A HN 0.531 nan 8.150 nan 0.000 0.472 176 S N -1.123 114.748 115.700 0.285 0.000 2.447 176 S HA -0.072 4.397 4.470 -0.001 0.000 0.233 176 S C 0.667 175.489 174.600 0.370 0.000 1.006 176 S CA 0.794 59.180 58.200 0.310 0.000 0.957 176 S CB -0.286 63.138 63.200 0.374 0.000 0.773 176 S HN 0.674 nan 8.310 nan 0.000 0.507 177 H N 0.237 119.446 119.070 0.232 0.000 3.026 177 H HA 0.287 4.843 4.556 -0.001 0.000 0.352 177 H C -2.891 172.476 175.328 0.065 0.000 1.090 177 H CA -1.417 54.717 56.048 0.143 0.000 1.268 177 H CB 2.218 32.093 29.762 0.189 0.000 1.816 177 H HN -0.125 nan 8.280 nan 0.000 0.518 178 P HA -0.054 nan 4.420 nan 0.000 0.222 178 P C 1.028 178.451 177.300 0.205 0.000 1.147 178 P CA 1.416 64.577 63.100 0.101 0.000 0.790 178 P CB 0.196 31.968 31.700 0.120 0.000 0.780 179 A N -1.109 121.737 122.820 0.043 0.000 1.968 179 A HA -0.066 4.253 4.320 -0.001 0.000 0.217 179 A C 1.126 178.629 177.584 -0.136 0.000 1.169 179 A CA 0.627 52.449 52.037 -0.358 0.000 0.638 179 A CB -0.985 17.592 19.000 -0.705 0.000 0.812 179 A HN 0.200 nan 8.150 nan 0.000 0.446 180 N N -0.021 118.606 118.700 -0.122 0.000 2.381 180 N HA 0.347 5.086 4.740 -0.001 0.000 0.241 180 N C -0.083 175.442 175.510 0.025 0.000 1.279 180 N CA 0.869 53.809 53.050 -0.183 0.000 0.896 180 N CB 0.188 38.555 38.487 -0.200 0.000 1.118 180 N HN 0.673 nan 8.380 nan 0.000 0.438 181 C N -1.348 117.927 119.300 -0.041 0.000 3.307 181 C HA 0.694 5.154 4.460 -0.001 0.000 0.333 181 C C -0.443 174.465 174.990 -0.137 0.000 1.291 181 C CA -1.222 57.813 59.018 0.029 0.000 1.273 181 C CB 0.033 27.964 27.740 0.319 0.000 1.580 181 C HN 0.692 nan 8.230 nan 0.000 0.481 185 R N 2.024 122.503 120.500 -0.036 0.000 2.310 185 R HA 0.647 4.986 4.340 -0.001 0.000 0.324 185 R C -1.390 174.871 176.300 -0.066 0.000 0.955 185 R CA -0.562 55.538 56.100 -0.001 0.000 0.830 185 R CB 0.465 30.771 30.300 0.010 0.000 1.154 185 R HN 0.647 nan 8.270 nan 0.000 0.458 186 I N 4.490 125.035 120.570 -0.041 0.000 2.291 186 I HA 0.223 4.392 4.170 -0.001 0.000 0.292 186 I C 1.151 177.238 176.117 -0.050 0.000 1.064 186 I CA -0.466 60.793 61.300 -0.068 0.000 1.269 186 I CB 1.440 39.413 38.000 -0.044 0.000 1.418 186 I HN 0.701 nan 8.210 nan 0.000 0.485 187 G N 4.982 113.750 108.800 -0.052 0.000 2.559 187 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.235 187 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.235 187 G C 1.000 175.825 174.900 -0.124 0.000 1.266 187 G CA -0.488 44.574 45.100 -0.063 0.000 0.847 187 G HN 0.897 nan 8.290 nan 0.000 0.583 188 K N -0.230 120.069 120.400 -0.170 0.000 2.362 188 K HA -0.073 4.247 4.320 -0.001 0.000 0.200 188 K C 0.870 177.159 176.600 -0.518 0.000 1.046 188 K CA 1.375 57.480 56.287 -0.304 0.000 0.952 188 K CB -0.019 32.287 32.500 -0.324 0.000 0.753 188 K HN 0.615 nan 8.250 nan 0.000 0.466 189 H N 0.239 119.122 119.070 -0.312 0.000 2.542 189 H HA 0.237 4.793 4.556 -0.001 0.000 0.283 189 H C -0.634 174.471 175.328 -0.372 0.000 1.059 189 H CA -0.504 55.280 56.048 -0.441 0.000 1.162 189 H CB 0.801 30.010 29.762 -0.923 0.000 1.539 189 H HN -0.108 nan 8.280 nan 0.000 0.543 190 V N 1.763 121.561 119.914 -0.194 0.000 2.572 190 V HA 0.272 4.392 4.120 -0.001 0.000 0.291 190 V C 0.851 176.872 176.094 -0.121 0.000 1.039 190 V CA -0.526 61.680 62.300 -0.158 0.000 1.055 190 V CB 0.674 32.433 31.823 -0.107 0.000 0.969 190 V HN 0.433 nan 8.190 nan 0.000 0.482 191 A N 7.134 129.879 122.820 -0.125 0.000 2.386 191 A HA 0.492 4.812 4.320 -0.001 0.000 0.248 191 A C -1.163 176.404 177.584 -0.029 0.000 1.082 191 A CA -1.128 50.864 52.037 -0.074 0.000 0.789 191 A CB -0.013 18.939 19.000 -0.080 0.000 1.025 191 A HN 0.715 nan 8.150 nan 0.000 0.490 192 P HA -0.145 nan 4.420 nan 0.000 0.218 192 P C 0.772 178.097 177.300 0.043 0.000 1.148 192 P CA 1.428 64.539 63.100 0.018 0.000 0.822 192 P CB 0.195 31.904 31.700 0.015 0.000 0.784 193 E N -0.725 119.500 120.200 0.042 0.000 2.077 193 E HA -0.115 4.235 4.350 -0.001 0.000 0.193 193 E C 2.003 178.676 176.600 0.121 0.000 0.989 193 E CA 0.920 57.364 56.400 0.073 0.000 0.800 193 E CB -1.240 28.501 29.700 0.067 0.000 0.746 193 E HN 0.046 nan 8.360 nan 0.000 0.452 194 V N 0.151 120.123 119.914 0.097 0.000 2.427 194 V HA -0.195 3.924 4.120 -0.001 0.000 0.248 194 V C 2.154 178.338 176.094 0.150 0.000 1.051 194 V CA 1.199 63.572 62.300 0.123 0.000 1.048 194 V CB -0.327 31.533 31.823 0.062 0.000 0.666 194 V HN 0.139 nan 8.190 nan 0.000 0.456 195 V N 0.422 120.403 119.914 0.112 0.000 2.358 195 V HA -0.211 3.908 4.120 -0.001 0.000 0.246 195 V C 2.712 178.922 176.094 0.193 0.000 1.047 195 V CA 1.875 64.261 62.300 0.145 0.000 1.035 195 V CB -1.097 30.782 31.823 0.092 0.000 0.658 195 V HN 0.546 nan 8.190 nan 0.000 0.452 196 A N -0.748 122.159 122.820 0.145 0.000 1.933 196 A HA -0.300 4.019 4.320 -0.001 0.000 0.218 196 A C 2.110 179.783 177.584 0.148 0.000 1.175 196 A CA 2.235 54.340 52.037 0.115 0.000 0.628 196 A CB -0.896 18.151 19.000 0.078 0.000 0.814 196 A HN 0.752 nan 8.150 nan 0.000 0.444 197 H N -2.410 116.716 119.070 0.093 0.000 2.321 197 H HA -0.154 4.402 4.556 -0.001 0.000 0.300 197 H C 1.823 177.234 175.328 0.137 0.000 1.087 197 H CA 1.733 57.841 56.048 0.100 0.000 1.319 197 H CB -0.196 29.636 29.762 0.117 0.000 1.379 197 H HN 0.490 nan 8.280 nan 0.000 0.501 198 F N 1.718 121.794 119.950 0.211 0.000 2.126 198 F HA -0.210 4.317 4.527 -0.001 0.000 0.299 198 F C 1.759 177.616 175.800 0.094 0.000 1.096 198 F CA 1.743 59.815 58.000 0.120 0.000 1.255 198 F CB -0.414 38.578 39.000 -0.013 0.000 0.997 198 F HN 0.208 nan 8.300 nan 0.000 0.479 199 D N 0.538 120.870 120.400 -0.114 0.000 2.144 199 D HA -0.134 4.505 4.640 -0.001 0.000 0.199 199 D C 2.391 178.599 176.300 -0.153 0.000 0.984 199 D CA 1.437 55.311 54.000 -0.210 0.000 0.834 199 D CB -0.658 40.118 40.800 -0.041 0.000 0.955 199 D HN 0.407 nan 8.370 nan 0.000 0.465 200 A N 0.389 123.171 122.820 -0.064 0.000 1.969 200 A HA -0.076 4.244 4.320 -0.001 0.000 0.218 200 A C 2.344 179.874 177.584 -0.089 0.000 1.169 200 A CA 0.732 52.722 52.037 -0.078 0.000 0.635 200 A CB -0.559 18.396 19.000 -0.075 0.000 0.810 200 A HN 0.189 nan 8.150 nan 0.000 0.445 201 L N -0.493 120.717 121.223 -0.023 0.000 2.044 201 L HA -0.147 4.192 4.340 -0.001 0.000 0.205 201 L C 2.840 179.634 176.870 -0.127 0.000 1.075 201 L CA 1.625 56.450 54.840 -0.024 0.000 0.747 201 L CB -0.421 41.762 42.059 0.206 0.000 0.903 201 L HN 0.560 nan 8.230 nan 0.000 0.435 202 R N 0.543 120.985 120.500 -0.097 0.000 2.193 202 R HA 0.002 4.342 4.340 -0.001 0.000 0.213 202 R C 0.438 176.692 176.300 -0.078 0.000 1.055 202 R CA 0.670 56.771 56.100 0.001 0.000 0.995 202 R CB -0.208 29.967 30.300 -0.209 0.000 0.893 202 R HN 0.254 nan 8.270 nan 0.000 0.459 203 L N 2.017 123.152 121.223 -0.145 0.000 2.408 203 L HA 0.442 4.782 4.340 -0.001 0.000 0.257 203 L C 0.770 177.491 176.870 -0.249 0.000 1.053 203 L CA -0.546 54.203 54.840 -0.151 0.000 0.922 203 L CB 1.646 43.639 42.059 -0.111 0.000 1.261 203 L HN 0.071 nan 8.230 nan 0.000 0.458 204 R N 0.157 120.445 120.500 -0.353 0.000 2.189 204 R HA -0.064 4.276 4.340 -0.001 0.000 0.203 204 R C 2.339 177.964 176.300 -1.125 0.000 1.012 204 R CA 0.599 56.281 56.100 -0.696 0.000 1.015 204 R CB 0.083 30.002 30.300 -0.635 0.000 0.938 204 R HN 0.530 nan 8.270 nan 0.000 0.472 205 R N 1.289 121.411 120.500 -0.630 0.000 2.276 205 R HA -0.105 4.235 4.340 -0.001 0.000 0.243 205 R C 1.466 177.574 176.300 -0.320 0.000 1.161 205 R CA 1.330 57.183 56.100 -0.411 0.000 1.007 205 R CB -1.417 28.796 30.300 -0.146 0.000 0.867 205 R HN 0.372 nan 8.270 nan 0.000 0.472 206 R N -0.101 120.198 120.500 -0.335 0.000 2.369 206 R HA 0.107 4.447 4.340 -0.001 0.000 0.200 206 R C 0.093 176.344 176.300 -0.082 0.000 1.046 206 R CA 0.189 56.189 56.100 -0.167 0.000 1.057 206 R CB -0.661 29.556 30.300 -0.138 0.000 0.888 206 R HN 0.342 nan 8.270 nan 0.000 0.474 209 Y N 0.000 120.326 120.300 0.043 0.000 2.660 209 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 209 Y CA 0.000 58.114 58.100 0.023 0.000 1.940 209 Y CB 0.000 38.471 38.460 0.019 0.000 1.050 209 Y HN 0.000 nan 8.280 nan 0.000 0.758