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 1hxm_1_D DATA FIRST_RESID 1 DATA SEQUENCE AGHLEQPQIS STKTLSKTAR LEcVVSGITI SATSVYWYRE RPGEVIQFLV DATA SEQUENCE SISYDGTVRK ESGIPSGKFE VDRIPETSTS TLTIHNVEKQ DIATYYcALW DATA SEQUENCE EAQQELGKKI KVFGPGTKLI ITDKQLDADV SPKPTIFLPS IAETKLQKAG DATA SEQUENCE TYLcLLEKFF PDVIKIHWEE KKSNTILGSQ EGNTMKTNDT YMKFSWLTVP DATA SEQUENCE EKSLDKEHRc IVRHENNKNG VDQEIIFPPI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.621 177.584 0.061 0.000 1.274 1 A CA 0.000 52.059 52.037 0.036 0.000 0.836 1 A CB 0.000 19.014 19.000 0.024 0.000 0.831 2 G N -0.305 108.517 108.800 0.037 0.000 2.588 2 G HA2 0.549 4.509 3.960 -0.000 0.000 0.278 2 G HA3 0.549 4.509 3.960 -0.000 0.000 0.278 2 G C -0.269 174.673 174.900 0.070 0.000 1.307 2 G CA 0.537 45.644 45.100 0.011 0.000 1.016 2 G HN 1.680 nan 8.290 nan 0.000 0.503 3 H N -3.194 115.863 119.070 -0.021 0.000 3.003 3 H HA 0.561 5.117 4.556 -0.000 0.000 0.327 3 H C -1.416 173.893 175.328 -0.032 0.000 1.353 3 H CA -1.177 54.854 56.048 -0.027 0.000 1.142 3 H CB 0.733 30.481 29.762 -0.023 0.000 1.864 3 H HN 0.424 nan 8.280 nan 0.000 0.529 4 L N 1.387 122.641 121.223 0.052 0.000 2.322 4 L HA 0.512 4.852 4.340 -0.000 0.000 0.279 4 L C -0.326 176.608 176.870 0.108 0.000 1.036 4 L CA -0.719 54.115 54.840 -0.009 0.000 0.807 4 L CB 1.713 43.737 42.059 -0.059 0.000 1.226 4 L HN 0.675 nan 8.230 nan 0.000 0.433 5 E N 2.598 122.833 120.200 0.059 0.000 2.238 5 E HA 0.421 4.771 4.350 -0.000 0.000 0.267 5 E C -1.229 175.401 176.600 0.050 0.000 0.887 5 E CA -0.738 55.715 56.400 0.089 0.000 0.769 5 E CB 2.376 32.141 29.700 0.108 0.000 1.187 5 E HN 0.479 nan 8.360 nan 0.000 0.416 6 Q N 2.264 122.096 119.800 0.054 0.000 2.771 6 Q HA 0.192 4.532 4.340 -0.000 0.000 0.247 6 Q C -2.128 173.899 176.000 0.046 0.000 0.986 6 Q CA -1.668 54.172 55.803 0.062 0.000 0.713 6 Q CB 1.537 30.317 28.738 0.069 0.000 1.241 6 Q HN 0.329 nan 8.270 nan 0.000 0.488 7 P HA -0.225 nan 4.420 nan 0.000 0.216 7 P C -0.297 177.009 177.300 0.010 0.000 1.153 7 P CA 1.208 64.323 63.100 0.025 0.000 0.858 7 P CB 0.284 32.001 31.700 0.028 0.000 0.789 8 Q N -0.136 119.674 119.800 0.017 0.000 2.337 8 Q HA 0.023 4.362 4.340 -0.000 0.000 0.255 8 Q C 1.044 177.034 176.000 -0.017 0.000 1.205 8 Q CA -0.249 55.552 55.803 -0.003 0.000 0.902 8 Q CB 0.133 28.877 28.738 0.009 0.000 1.433 8 Q HN 0.145 nan 8.270 nan 0.000 0.471 9 I N 0.687 121.228 120.570 -0.048 0.000 2.286 9 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 9 I C 0.998 177.073 176.117 -0.071 0.000 1.115 9 I CA 1.331 62.593 61.300 -0.063 0.000 1.392 9 I CB -0.725 37.218 38.000 -0.095 0.000 1.065 9 I HN 0.567 nan 8.210 nan 0.000 0.418 10 S N -1.684 113.965 115.700 -0.085 0.000 2.567 10 S HA 0.462 4.932 4.470 -0.000 0.000 0.270 10 S C -0.604 173.961 174.600 -0.059 0.000 1.152 10 S CA -0.749 57.408 58.200 -0.071 0.000 0.835 10 S CB 2.510 65.644 63.200 -0.109 0.000 1.115 10 S HN 0.020 nan 8.310 nan 0.000 0.459 11 S N 0.874 116.557 115.700 -0.029 0.000 2.707 11 S HA 0.655 5.125 4.470 -0.000 0.000 0.303 11 S C -0.987 173.614 174.600 0.001 0.000 1.132 11 S CA -0.381 57.807 58.200 -0.021 0.000 1.046 11 S CB 0.949 64.132 63.200 -0.030 0.000 1.004 11 S HN 0.797 nan 8.310 nan 0.000 0.483 12 T N 6.118 120.685 114.554 0.022 0.000 2.767 12 T HA 0.572 4.922 4.350 -0.000 0.000 0.288 12 T C -0.593 174.139 174.700 0.053 0.000 0.963 12 T CA -0.735 61.404 62.100 0.065 0.000 1.019 12 T CB 0.820 69.770 68.868 0.136 0.000 0.923 12 T HN 0.379 nan 8.240 nan 0.000 0.468 13 K N 2.063 122.493 120.400 0.049 0.000 2.477 13 K HA 0.551 4.871 4.320 -0.000 0.000 0.255 13 K C 0.019 176.642 176.600 0.037 0.000 0.952 13 K CA -0.766 55.539 56.287 0.030 0.000 0.826 13 K CB 2.051 34.553 32.500 0.003 0.000 1.331 13 K HN 0.762 nan 8.250 nan 0.000 0.437 14 T N -1.108 113.462 114.554 0.026 0.000 2.928 14 T HA 0.496 4.846 4.350 -0.000 0.000 0.284 14 T C 0.482 175.191 174.700 0.015 0.000 1.008 14 T CA -0.812 61.303 62.100 0.024 0.000 1.057 14 T CB 0.485 69.363 68.868 0.017 0.000 1.018 14 T HN 0.226 nan 8.240 nan 0.000 0.493 15 L N 2.628 123.860 121.223 0.015 0.000 2.558 15 L HA 0.055 4.395 4.340 -0.000 0.000 0.301 15 L C 1.653 178.523 176.870 -0.000 0.000 1.267 15 L CA 1.346 56.191 54.840 0.008 0.000 0.854 15 L CB -0.649 41.415 42.059 0.009 0.000 1.103 15 L HN 1.115 nan 8.230 nan 0.000 0.522 16 S N -1.802 113.895 115.700 -0.006 0.000 2.450 16 S HA -0.247 4.223 4.470 -0.000 0.000 0.248 16 S C 0.623 175.216 174.600 -0.011 0.000 1.240 16 S CA 1.507 59.700 58.200 -0.011 0.000 1.532 16 S CB -1.244 61.950 63.200 -0.010 0.000 1.941 16 S HN 0.695 nan 8.310 nan 0.000 0.623 17 K N 1.256 121.650 120.400 -0.009 0.000 2.132 17 K HA 0.437 4.756 4.320 -0.000 0.000 0.240 17 K C 0.502 177.091 176.600 -0.019 0.000 1.036 17 K CA 0.523 56.804 56.287 -0.010 0.000 0.888 17 K CB 0.434 32.929 32.500 -0.008 0.000 1.071 17 K HN 0.228 nan 8.250 nan 0.000 0.502 18 T N -0.311 114.231 114.554 -0.020 0.000 2.786 18 T HA 0.570 4.920 4.350 -0.000 0.000 0.283 18 T C -0.841 173.806 174.700 -0.089 0.000 0.992 18 T CA -0.769 61.304 62.100 -0.046 0.000 0.954 18 T CB 0.899 69.781 68.868 0.022 0.000 0.934 18 T HN 0.546 nan 8.240 nan 0.000 0.440 19 A N 4.970 127.706 122.820 -0.140 0.000 2.293 19 A HA 0.824 5.143 4.320 -0.000 0.000 0.302 19 A C 0.032 177.491 177.584 -0.208 0.000 1.119 19 A CA -0.855 51.090 52.037 -0.155 0.000 0.823 19 A CB 0.647 19.547 19.000 -0.167 0.000 1.097 19 A HN 0.909 nan 8.150 nan 0.000 0.491 20 R N 1.349 121.746 120.500 -0.172 0.000 2.468 20 R HA 0.400 4.740 4.340 -0.000 0.000 0.302 20 R C -1.829 174.380 176.300 -0.151 0.000 1.041 20 R CA -0.642 55.350 56.100 -0.181 0.000 0.899 20 R CB 1.224 31.451 30.300 -0.121 0.000 1.167 20 R HN 0.437 nan 8.270 nan 0.000 0.483 21 L N 2.736 123.829 121.223 -0.217 0.000 2.282 21 L HA 0.374 4.714 4.340 -0.000 0.000 0.288 21 L C 0.475 177.361 176.870 0.027 0.000 1.033 21 L CA -0.233 54.543 54.840 -0.106 0.000 0.807 21 L CB 1.132 43.093 42.059 -0.163 0.000 1.209 21 L HN 0.469 nan 8.230 nan 0.000 0.423 22 E N 1.416 121.703 120.200 0.146 0.000 2.227 22 E HA 0.522 4.872 4.350 -0.000 0.000 0.268 22 E C -1.036 175.749 176.600 0.308 0.000 0.990 22 E CA -0.582 55.948 56.400 0.218 0.000 0.856 22 E CB 2.461 32.226 29.700 0.110 0.000 1.159 22 E HN 0.547 nan 8.360 nan 0.000 0.401 23 c N 2.091 120.852 118.600 0.268 0.000 2.516 23 c HA 0.484 5.054 4.570 -0.000 0.000 0.338 23 c C -1.062 173.066 174.090 0.062 0.000 1.132 23 c CA -0.479 55.915 56.329 0.109 0.000 1.310 23 c CB -0.064 42.418 42.510 -0.046 0.000 1.898 23 c HN 0.564 nan 8.230 nan 0.000 0.452 24 V N 6.142 126.070 119.914 0.024 0.000 2.409 24 V HA 0.845 4.964 4.120 -0.000 0.000 0.291 24 V C -0.131 175.935 176.094 -0.047 0.000 1.020 24 V CA -0.343 61.959 62.300 0.003 0.000 0.848 24 V CB 1.066 32.897 31.823 0.013 0.000 0.990 24 V HN 1.149 nan 8.190 nan 0.000 0.430 25 V N 3.264 123.141 119.914 -0.063 0.000 2.532 25 V HA 0.985 5.105 4.120 -0.000 0.000 0.295 25 V C 0.102 176.110 176.094 -0.143 0.000 1.041 25 V CA 0.324 62.555 62.300 -0.116 0.000 0.926 25 V CB 1.172 32.943 31.823 -0.086 0.000 0.992 25 V HN 1.438 nan 8.190 nan 0.000 0.457 26 S N 2.228 117.775 115.700 -0.255 0.000 2.549 26 S HA 0.828 5.298 4.470 -0.000 0.000 0.280 26 S C 0.707 175.177 174.600 -0.216 0.000 1.109 26 S CA -0.072 57.988 58.200 -0.234 0.000 0.905 26 S CB 1.301 64.330 63.200 -0.285 0.000 1.081 26 S HN 2.634 nan 8.310 nan 0.000 0.477 27 G N 0.752 109.487 108.800 -0.109 0.000 2.184 27 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.264 27 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.264 27 G C -0.111 174.761 174.900 -0.047 0.000 0.975 27 G CA 0.524 45.587 45.100 -0.061 0.000 0.642 27 G HN 0.819 nan 8.290 nan 0.000 0.536 28 I N 0.730 121.265 120.570 -0.059 0.000 2.545 28 I HA 0.441 4.611 4.170 -0.000 0.000 0.292 28 I C 0.552 176.654 176.117 -0.026 0.000 1.040 28 I CA -0.788 60.490 61.300 -0.036 0.000 1.068 28 I CB 1.369 39.344 38.000 -0.042 0.000 1.251 28 I HN 0.068 nan 8.210 nan 0.000 0.424 29 T N 4.641 119.188 114.554 -0.013 0.000 2.870 29 T HA 0.321 4.671 4.350 -0.000 0.000 0.300 29 T C 1.229 175.930 174.700 0.001 0.000 0.989 29 T CA -0.033 62.064 62.100 -0.006 0.000 1.139 29 T CB 0.306 69.171 68.868 -0.005 0.000 0.920 29 T HN 0.325 nan 8.240 nan 0.000 0.537 30 I N 4.019 124.594 120.570 0.008 0.000 2.130 30 I HA 0.026 4.196 4.170 -0.000 0.000 0.234 30 I C 1.832 177.976 176.117 0.045 0.000 1.067 30 I CA 0.893 62.206 61.300 0.023 0.000 1.339 30 I CB -0.718 37.297 38.000 0.025 0.000 1.073 30 I HN 0.487 nan 8.210 nan 0.000 0.405 31 S N 0.958 116.689 115.700 0.053 0.000 2.519 31 S HA 0.461 4.930 4.470 -0.000 0.000 0.320 31 S C 0.600 175.229 174.600 0.048 0.000 1.179 31 S CA 0.542 58.795 58.200 0.089 0.000 1.173 31 S CB -0.116 63.138 63.200 0.090 0.000 1.224 31 S HN 0.535 nan 8.310 nan 0.000 0.542 32 A N 3.048 125.875 122.820 0.013 0.000 3.416 32 A HA 0.141 4.461 4.320 -0.000 0.000 0.198 32 A C 0.628 178.095 177.584 -0.194 0.000 1.377 32 A CA 0.078 52.026 52.037 -0.150 0.000 1.281 32 A CB -0.468 18.483 19.000 -0.082 0.000 0.987 32 A HN 0.653 nan 8.150 nan 0.000 0.424 33 T N -0.219 114.320 114.554 -0.026 0.000 2.950 33 T HA 0.722 5.072 4.350 -0.000 0.000 0.288 33 T C 0.031 174.805 174.700 0.124 0.000 1.035 33 T CA 0.043 62.175 62.100 0.052 0.000 1.028 33 T CB 1.690 70.623 68.868 0.108 0.000 1.109 33 T HN 0.432 nan 8.240 nan 0.000 0.514 34 S N 0.327 116.131 115.700 0.174 0.000 2.617 34 S HA 0.577 5.047 4.470 -0.000 0.000 0.283 34 S C -0.241 174.406 174.600 0.077 0.000 1.189 34 S CA -0.827 57.431 58.200 0.096 0.000 1.036 34 S CB 1.221 64.411 63.200 -0.016 0.000 1.014 34 S HN 0.621 nan 8.310 nan 0.000 0.522 35 V N 2.893 122.808 119.914 0.001 0.000 2.370 35 V HA 0.351 4.471 4.120 -0.000 0.000 0.279 35 V C -1.050 175.022 176.094 -0.037 0.000 1.029 35 V CA -0.406 61.899 62.300 0.007 0.000 0.870 35 V CB 0.099 31.936 31.823 0.023 0.000 0.984 35 V HN 0.768 nan 8.190 nan 0.000 0.451 36 Y N 2.681 122.929 120.300 -0.088 0.000 2.453 36 Y HA 0.546 5.095 4.550 -0.000 0.000 0.326 36 Y C -0.459 175.359 175.900 -0.136 0.000 1.186 36 Y CA -0.494 57.608 58.100 0.003 0.000 1.200 36 Y CB 1.893 40.347 38.460 -0.010 0.000 1.247 36 Y HN 0.580 nan 8.280 nan 0.000 0.482 37 W N 1.899 123.293 121.300 0.157 0.000 2.647 37 W HA 0.476 5.136 4.660 -0.000 0.000 0.328 37 W C -1.625 174.896 176.519 0.003 0.000 1.018 37 W CA -0.772 56.632 57.345 0.100 0.000 1.245 37 W CB 0.886 30.341 29.460 -0.008 0.000 1.356 37 W HN 0.362 nan 8.180 nan 0.000 0.443 38 Y N 2.124 122.650 120.300 0.377 0.000 2.420 38 Y HA 0.576 5.126 4.550 -0.000 0.000 0.334 38 Y C 0.387 176.450 175.900 0.271 0.000 1.094 38 Y CA -1.190 57.100 58.100 0.316 0.000 1.126 38 Y CB 1.792 40.467 38.460 0.359 0.000 1.217 38 Y HN 0.221 nan 8.280 nan 0.000 0.462 39 R N 2.297 122.939 120.500 0.236 0.000 2.480 39 R HA 0.306 4.645 4.340 -0.000 0.000 0.306 39 R C -1.274 175.023 176.300 -0.004 0.000 0.958 39 R CA -0.569 55.484 56.100 -0.079 0.000 0.861 39 R CB 1.150 31.327 30.300 -0.204 0.000 1.171 39 R HN 0.834 nan 8.270 nan 0.000 0.445 40 E N 4.629 124.789 120.200 -0.067 0.000 2.256 40 E HA 0.184 4.534 4.350 -0.000 0.000 0.243 40 E C -0.842 175.722 176.600 -0.061 0.000 0.925 40 E CA -0.801 55.614 56.400 0.025 0.000 0.748 40 E CB 0.601 30.417 29.700 0.192 0.000 1.206 40 E HN 0.388 nan 8.360 nan 0.000 0.428 41 R N 3.117 123.589 120.500 -0.048 0.000 2.734 41 R HA 0.142 4.482 4.340 -0.000 0.000 0.266 41 R C -2.171 174.124 176.300 -0.009 0.000 1.044 41 R CA -1.156 54.925 56.100 -0.032 0.000 1.128 41 R CB 0.268 30.567 30.300 -0.002 0.000 1.010 41 R HN 0.394 nan 8.270 nan 0.000 0.461 42 P HA 0.056 nan 4.420 nan 0.000 0.271 42 P C 0.189 177.496 177.300 0.011 0.000 1.220 42 P CA 0.614 63.717 63.100 0.005 0.000 0.768 42 P CB 1.078 32.784 31.700 0.010 0.000 0.848 43 G N 2.605 111.411 108.800 0.011 0.000 2.320 43 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.242 43 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.242 43 G C 0.262 175.170 174.900 0.013 0.000 1.033 43 G CA 0.104 45.211 45.100 0.012 0.000 0.620 43 G HN 0.570 nan 8.290 nan 0.000 0.517 44 E N -0.491 119.718 120.200 0.015 0.000 2.622 44 E HA 0.592 4.942 4.350 -0.000 0.000 0.255 44 E C 0.085 176.697 176.600 0.020 0.000 1.313 44 E CA -0.129 56.283 56.400 0.020 0.000 1.011 44 E CB 1.843 31.558 29.700 0.024 0.000 1.173 44 E HN 0.344 nan 8.360 nan 0.000 0.601 45 V N 1.269 121.200 119.914 0.027 0.000 2.834 45 V HA 0.289 4.409 4.120 -0.000 0.000 0.313 45 V C -0.271 175.851 176.094 0.047 0.000 1.060 45 V CA -0.542 61.772 62.300 0.023 0.000 0.989 45 V CB 1.239 33.076 31.823 0.024 0.000 1.041 45 V HN 0.457 nan 8.190 nan 0.000 0.459 46 I N 4.838 125.428 120.570 0.033 0.000 2.668 46 I HA 0.165 4.335 4.170 -0.000 0.000 0.285 46 I C 0.266 176.492 176.117 0.181 0.000 1.168 46 I CA 0.809 62.160 61.300 0.085 0.000 1.424 46 I CB 0.283 38.248 38.000 -0.059 0.000 1.377 46 I HN 0.675 nan 8.210 nan 0.000 0.560 47 Q N 5.791 125.755 119.800 0.273 0.000 2.421 47 Q HA 0.390 4.730 4.340 -0.000 0.000 0.280 47 Q C -1.015 175.198 176.000 0.356 0.000 1.085 47 Q CA -0.909 55.079 55.803 0.308 0.000 0.807 47 Q CB 2.534 31.369 28.738 0.162 0.000 1.405 47 Q HN 0.549 nan 8.270 nan 0.000 0.419 48 F N 2.848 122.855 119.950 0.094 0.000 2.563 48 F HA 0.039 4.566 4.527 -0.000 0.000 0.363 48 F C -0.075 175.642 175.800 -0.139 0.000 1.123 48 F CA 0.074 57.905 58.000 -0.282 0.000 1.307 48 F CB 0.607 39.492 39.000 -0.193 0.000 1.115 48 F HN 0.661 nan 8.300 nan 0.000 0.592 49 L N 6.745 127.385 121.223 -0.972 0.000 2.919 49 L HA 0.434 4.774 4.340 -0.000 0.000 0.169 49 L C -0.401 175.747 176.870 -1.203 0.000 1.228 49 L CA 1.169 55.504 54.840 -0.842 0.000 0.862 49 L CB 0.499 42.270 42.059 -0.481 0.000 1.313 49 L HN 0.499 nan 8.230 nan 0.000 0.526 50 V N -2.247 117.118 119.914 -0.916 0.000 3.206 50 V HA 0.906 5.026 4.120 -0.000 0.000 0.305 50 V C -1.057 175.028 176.094 -0.015 0.000 1.257 50 V CA 0.029 62.024 62.300 -0.509 0.000 1.057 50 V CB 1.230 32.891 31.823 -0.270 0.000 1.075 50 V HN 0.542 nan 8.190 nan 0.000 0.443 51 S N 1.068 116.852 115.700 0.140 0.000 2.537 51 S HA 0.755 5.225 4.470 -0.000 0.000 0.271 51 S C -1.290 173.313 174.600 0.005 0.000 1.148 51 S CA -0.510 57.736 58.200 0.076 0.000 0.868 51 S CB 1.757 64.850 63.200 -0.177 0.000 1.115 51 S HN 1.843 nan 8.310 nan 0.000 0.461 52 I N 2.570 123.132 120.570 -0.013 0.000 2.382 52 I HA 0.559 4.729 4.170 -0.000 0.000 0.286 52 I C 0.234 176.338 176.117 -0.022 0.000 1.002 52 I CA -0.146 61.154 61.300 -0.000 0.000 1.135 52 I CB 1.585 39.611 38.000 0.043 0.000 1.288 52 I HN 0.910 nan 8.210 nan 0.000 0.448 53 S N 5.215 120.901 115.700 -0.024 0.000 2.606 53 S HA 0.037 4.506 4.470 -0.000 0.000 0.257 53 S C 1.096 175.735 174.600 0.065 0.000 1.327 53 S CA 0.344 58.564 58.200 0.033 0.000 0.984 53 S CB 0.517 63.718 63.200 0.002 0.000 0.941 53 S HN 0.644 nan 8.310 nan 0.000 0.576 54 Y N 1.181 121.479 120.300 -0.002 0.000 2.200 54 Y HA 0.014 4.563 4.550 -0.000 0.000 0.290 54 Y C 1.772 177.675 175.900 0.005 0.000 1.137 54 Y CA 1.613 59.717 58.100 0.007 0.000 1.163 54 Y CB -1.633 36.834 38.460 0.012 0.000 0.988 54 Y HN 0.708 nan 8.280 nan 0.000 0.518 55 D N -0.591 119.203 120.400 -1.009 0.000 2.351 55 D HA 0.077 4.717 4.640 -0.000 0.000 0.216 55 D C 1.896 178.023 176.300 -0.288 0.000 0.968 55 D CA 1.422 55.001 54.000 -0.701 0.000 0.899 55 D CB -0.406 39.918 40.800 -0.794 0.000 0.907 55 D HN 0.692 nan 8.370 nan 0.000 0.514 56 G N -0.653 108.032 108.800 -0.191 0.000 2.218 56 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 56 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 56 G C 0.498 175.355 174.900 -0.072 0.000 0.994 56 G CA 0.120 45.163 45.100 -0.095 0.000 0.637 56 G HN 0.780 nan 8.290 nan 0.000 0.505 57 T N -0.446 114.052 114.554 -0.093 0.000 2.930 57 T HA 0.551 4.901 4.350 -0.000 0.000 0.306 57 T C 0.031 174.715 174.700 -0.026 0.000 1.045 57 T CA 0.082 62.151 62.100 -0.053 0.000 1.134 57 T CB 2.406 71.242 68.868 -0.053 0.000 0.961 57 T HN 0.937 nan 8.240 nan 0.000 0.545 58 V N 4.500 124.412 119.914 -0.005 0.000 2.444 58 V HA 0.550 4.669 4.120 -0.000 0.000 0.294 58 V C 0.278 176.394 176.094 0.037 0.000 1.022 58 V CA -1.130 61.178 62.300 0.013 0.000 0.850 58 V CB 1.290 33.120 31.823 0.012 0.000 0.992 58 V HN 1.072 nan 8.190 nan 0.000 0.426 59 R N 3.620 124.164 120.500 0.073 0.000 2.664 59 R HA 0.826 5.166 4.340 -0.000 0.000 0.286 59 R C -0.823 175.566 176.300 0.149 0.000 0.967 59 R CA -1.000 55.173 56.100 0.123 0.000 0.933 59 R CB 2.102 32.495 30.300 0.156 0.000 1.146 59 R HN 0.723 nan 8.270 nan 0.000 0.468 60 K N 0.931 121.391 120.400 0.100 0.000 2.318 60 K HA 0.303 4.623 4.320 -0.000 0.000 0.249 60 K C -0.775 175.851 176.600 0.044 0.000 0.942 60 K CA -1.059 55.209 56.287 -0.032 0.000 0.808 60 K CB 1.935 34.422 32.500 -0.023 0.000 1.189 60 K HN 0.517 nan 8.250 nan 0.000 0.428 61 E N 1.251 121.364 120.200 -0.145 0.000 2.438 61 E HA -0.055 4.295 4.350 -0.000 0.000 0.261 61 E C -0.575 176.073 176.600 0.079 0.000 1.103 61 E CA 0.313 56.749 56.400 0.061 0.000 0.959 61 E CB 0.737 30.390 29.700 -0.077 0.000 0.958 61 E HN 0.584 nan 8.360 nan 0.000 0.447 62 S N 1.882 117.652 115.700 0.117 0.000 2.549 62 S HA 0.388 4.858 4.470 -0.000 0.000 0.286 62 S C 1.067 175.708 174.600 0.068 0.000 1.314 62 S CA 0.775 59.028 58.200 0.087 0.000 1.062 62 S CB -0.219 63.033 63.200 0.087 0.000 0.865 62 S HN 1.032 nan 8.310 nan 0.000 0.498 63 G N 4.058 112.895 108.800 0.061 0.000 2.268 63 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.240 63 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.240 63 G C 0.230 175.171 174.900 0.068 0.000 1.010 63 G CA -0.008 45.127 45.100 0.059 0.000 0.618 63 G HN 0.730 nan 8.290 nan 0.000 0.516 64 I N 4.167 124.782 120.570 0.075 0.000 2.828 64 I HA 0.131 4.301 4.170 -0.000 0.000 0.292 64 I C -0.664 175.516 176.117 0.105 0.000 1.206 64 I CA -1.430 59.943 61.300 0.122 0.000 1.420 64 I CB -0.411 37.662 38.000 0.121 0.000 1.368 64 I HN 0.164 nan 8.210 nan 0.000 0.556 65 P HA 0.051 nan 4.420 nan 0.000 0.273 65 P C -0.114 177.206 177.300 0.033 0.000 1.250 65 P CA -0.423 62.704 63.100 0.044 0.000 0.793 65 P CB 0.721 32.430 31.700 0.015 0.000 1.011 66 S N -0.851 114.855 115.700 0.010 0.000 2.580 66 S HA 0.417 4.887 4.470 -0.000 0.000 0.274 66 S C 1.191 175.778 174.600 -0.022 0.000 1.329 66 S CA 0.552 58.754 58.200 0.003 0.000 1.036 66 S CB -0.974 62.225 63.200 -0.003 0.000 0.919 66 S HN 0.884 nan 8.310 nan 0.000 0.515 67 G N 3.116 111.909 108.800 -0.012 0.000 2.341 67 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.292 67 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.292 67 G C 0.618 175.495 174.900 -0.038 0.000 1.021 67 G CA 1.112 46.196 45.100 -0.027 0.000 0.905 67 G HN 0.731 nan 8.290 nan 0.000 0.508 68 K N -0.948 119.398 120.400 -0.089 0.000 2.225 68 K HA 0.458 4.778 4.320 -0.000 0.000 0.204 68 K C 0.513 176.823 176.600 -0.483 0.000 1.047 68 K CA 0.467 56.551 56.287 -0.340 0.000 0.970 68 K CB 0.198 32.349 32.500 -0.581 0.000 0.939 68 K HN 0.249 nan 8.250 nan 0.000 0.472 69 F N 1.144 121.077 119.950 -0.028 0.000 2.523 69 F HA 0.527 5.054 4.527 -0.000 0.000 0.329 69 F C -0.318 175.411 175.800 -0.118 0.000 1.061 69 F CA -0.769 57.152 58.000 -0.131 0.000 0.967 69 F CB 1.869 40.780 39.000 -0.149 0.000 1.218 69 F HN -0.139 nan 8.300 nan 0.000 0.480 70 E N 0.857 121.061 120.200 0.007 0.000 2.321 70 E HA 0.638 4.987 4.350 -0.000 0.000 0.278 70 E C -1.743 174.778 176.600 -0.131 0.000 0.902 70 E CA -0.766 55.607 56.400 -0.045 0.000 0.758 70 E CB 3.176 32.852 29.700 -0.039 0.000 1.213 70 E HN 0.312 nan 8.360 nan 0.000 0.426 71 V N 1.463 121.326 119.914 -0.085 0.000 2.876 71 V HA 0.545 4.665 4.120 -0.000 0.000 0.312 71 V C -0.680 175.405 176.094 -0.016 0.000 1.085 71 V CA -0.875 61.374 62.300 -0.086 0.000 0.945 71 V CB 2.116 33.921 31.823 -0.030 0.000 1.017 71 V HN 0.833 nan 8.190 nan 0.000 0.428 72 D N 1.933 122.343 120.400 0.018 0.000 2.643 72 D HA 0.612 5.252 4.640 -0.000 0.000 0.283 72 D C -0.941 175.401 176.300 0.070 0.000 1.242 72 D CA -1.113 52.907 54.000 0.033 0.000 0.863 72 D CB 2.005 42.812 40.800 0.012 0.000 1.382 72 D HN 0.689 nan 8.370 nan 0.000 0.444 73 R N -0.072 120.461 120.500 0.055 0.000 2.515 73 R HA 0.681 5.021 4.340 -0.000 0.000 0.291 73 R C -1.154 175.172 176.300 0.044 0.000 1.046 73 R CA -0.843 55.295 56.100 0.063 0.000 0.914 73 R CB 0.915 31.254 30.300 0.064 0.000 1.191 73 R HN 0.341 nan 8.270 nan 0.000 0.435 74 I N 5.389 125.984 120.570 0.043 0.000 2.442 74 I HA 0.253 4.423 4.170 -0.000 0.000 0.279 74 I C -1.355 174.779 176.117 0.030 0.000 1.081 74 I CA -2.453 58.865 61.300 0.031 0.000 1.197 74 I CB 1.819 39.836 38.000 0.027 0.000 1.394 74 I HN 0.560 nan 8.210 nan 0.000 0.488 75 P HA -0.234 nan 4.420 nan 0.000 0.217 75 P C 0.951 178.263 177.300 0.020 0.000 1.151 75 P CA 1.654 64.770 63.100 0.027 0.000 0.849 75 P CB 0.497 32.215 31.700 0.029 0.000 0.787 76 E N 0.019 120.230 120.200 0.018 0.000 2.015 76 E HA -0.122 4.227 4.350 -0.000 0.000 0.191 76 E C 2.177 178.785 176.600 0.013 0.000 0.991 76 E CA 2.217 58.625 56.400 0.014 0.000 0.802 76 E CB -1.163 28.544 29.700 0.013 0.000 0.759 76 E HN 0.383 nan 8.360 nan 0.000 0.447 77 T N -2.062 112.501 114.554 0.015 0.000 3.160 77 T HA 0.044 4.394 4.350 -0.000 0.000 0.257 77 T C 1.022 175.731 174.700 0.015 0.000 1.147 77 T CA 0.562 62.671 62.100 0.015 0.000 1.064 77 T CB -0.100 68.779 68.868 0.018 0.000 0.949 77 T HN 0.061 nan 8.240 nan 0.000 0.526 78 S N 0.815 116.524 115.700 0.015 0.000 3.587 78 S HA -0.177 4.293 4.470 -0.000 0.000 0.337 78 S C 0.307 174.917 174.600 0.017 0.000 1.119 78 S CA 1.015 59.222 58.200 0.011 0.000 0.976 78 S CB -2.052 61.146 63.200 -0.003 0.000 0.922 78 S HN 1.294 nan 8.310 nan 0.000 0.503 79 T N -1.132 113.442 114.554 0.034 0.000 2.916 79 T HA 0.734 5.084 4.350 -0.000 0.000 0.292 79 T C -0.516 174.236 174.700 0.087 0.000 1.055 79 T CA 0.194 62.326 62.100 0.055 0.000 1.009 79 T CB 2.080 70.983 68.868 0.057 0.000 1.118 79 T HN 0.477 nan 8.240 nan 0.000 0.497 80 S N 0.925 116.711 115.700 0.143 0.000 2.503 80 S HA 0.717 5.187 4.470 -0.000 0.000 0.301 80 S C -0.949 173.838 174.600 0.313 0.000 1.087 80 S CA -0.485 57.852 58.200 0.228 0.000 1.042 80 S CB 1.346 64.726 63.200 0.301 0.000 1.043 80 S HN 0.920 nan 8.310 nan 0.000 0.489 81 T N 4.519 119.188 114.554 0.192 0.000 2.881 81 T HA 0.404 4.754 4.350 -0.000 0.000 0.291 81 T C -1.115 173.435 174.700 -0.251 0.000 0.990 81 T CA -0.425 61.695 62.100 0.034 0.000 0.976 81 T CB 1.090 69.948 68.868 -0.018 0.000 0.970 81 T HN 0.564 nan 8.240 nan 0.000 0.438 82 L N 3.935 124.748 121.223 -0.683 0.000 2.265 82 L HA 0.583 4.923 4.340 -0.000 0.000 0.288 82 L C -0.144 176.379 176.870 -0.579 0.000 1.058 82 L CA 0.343 54.597 54.840 -0.977 0.000 0.809 82 L CB 0.791 41.719 42.059 -1.885 0.000 1.179 82 L HN 0.571 nan 8.230 nan 0.000 0.429 83 T N 6.923 121.225 114.554 -0.420 0.000 2.771 83 T HA 0.564 4.914 4.350 -0.000 0.000 0.281 83 T C -0.047 174.405 174.700 -0.413 0.000 0.982 83 T CA -0.075 61.784 62.100 -0.401 0.000 0.978 83 T CB 0.552 69.173 68.868 -0.411 0.000 0.930 83 T HN 0.434 nan 8.240 nan 0.000 0.447 84 I N 4.490 124.814 120.570 -0.410 0.000 2.382 84 I HA 0.287 4.457 4.170 -0.000 0.000 0.285 84 I C 0.245 176.135 176.117 -0.379 0.000 1.007 84 I CA -0.927 60.153 61.300 -0.367 0.000 1.142 84 I CB 0.796 38.640 38.000 -0.260 0.000 1.289 84 I HN 0.520 nan 8.210 nan 0.000 0.453 85 H N 4.587 123.510 119.070 -0.246 0.000 2.547 85 H HA 0.090 4.646 4.556 -0.000 0.000 0.362 85 H C 0.642 175.861 175.328 -0.183 0.000 1.181 85 H CA -0.187 55.749 56.048 -0.186 0.000 1.376 85 H CB 0.754 30.413 29.762 -0.172 0.000 1.488 85 H HN 0.583 nan 8.280 nan 0.000 0.583 86 N N 0.775 119.488 118.700 0.021 0.000 2.700 86 N HA -0.216 4.524 4.740 -0.000 0.000 0.265 86 N C -0.620 174.858 175.510 -0.052 0.000 0.975 86 N CA 0.336 53.370 53.050 -0.027 0.000 0.800 86 N CB -1.087 37.376 38.487 -0.040 0.000 0.908 86 N HN 0.370 nan 8.380 nan 0.000 0.551 87 V N 0.630 120.513 119.914 -0.052 0.000 2.928 87 V HA 0.087 4.207 4.120 -0.000 0.000 0.307 87 V C 0.775 176.858 176.094 -0.019 0.000 1.105 87 V CA 1.148 63.420 62.300 -0.046 0.000 1.223 87 V CB 0.558 32.357 31.823 -0.039 0.000 0.930 87 V HN 0.625 nan 8.190 nan 0.000 0.499 88 E N 4.534 124.734 120.200 -0.001 0.000 2.460 88 E HA 0.456 4.805 4.350 -0.000 0.000 0.277 88 E C -0.116 176.505 176.600 0.035 0.000 1.010 88 E CA -1.031 55.377 56.400 0.013 0.000 0.838 88 E CB 0.912 30.613 29.700 0.003 0.000 1.448 88 E HN 0.271 nan 8.360 nan 0.000 0.462 89 K N 0.511 120.932 120.400 0.035 0.000 2.044 89 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 89 K C 1.919 178.551 176.600 0.054 0.000 1.049 89 K CA 2.404 58.718 56.287 0.045 0.000 0.927 89 K CB -0.491 32.031 32.500 0.038 0.000 0.713 89 K HN 0.690 nan 8.250 nan 0.000 0.443 90 Q N 0.557 120.388 119.800 0.051 0.000 2.515 90 Q HA -0.046 4.293 4.340 -0.000 0.000 0.212 90 Q C 0.152 176.208 176.000 0.093 0.000 0.970 90 Q CA 0.895 56.734 55.803 0.061 0.000 0.941 90 Q CB 0.121 28.890 28.738 0.052 0.000 0.998 90 Q HN 0.115 nan 8.270 nan 0.000 0.518 91 D N 0.677 121.143 120.400 0.110 0.000 2.349 91 D HA 0.191 4.830 4.640 -0.000 0.000 0.214 91 D C 0.075 176.508 176.300 0.223 0.000 1.063 91 D CA -0.033 54.082 54.000 0.191 0.000 0.847 91 D CB 0.412 41.301 40.800 0.148 0.000 0.933 91 D HN 0.314 nan 8.370 nan 0.000 0.513 92 I N 1.512 122.163 120.570 0.134 0.000 2.517 92 I HA 0.279 4.449 4.170 -0.000 0.000 0.285 92 I C 0.496 176.656 176.117 0.072 0.000 1.106 92 I CA 0.119 61.488 61.300 0.115 0.000 1.402 92 I CB 0.490 38.534 38.000 0.073 0.000 1.399 92 I HN -0.089 nan 8.210 nan 0.000 0.535 93 A N 4.323 127.176 122.820 0.055 0.000 2.452 93 A HA 0.537 4.857 4.320 -0.000 0.000 0.294 93 A C -0.754 176.732 177.584 -0.163 0.000 1.010 93 A CA -0.683 51.290 52.037 -0.105 0.000 0.613 93 A CB 0.819 19.669 19.000 -0.250 0.000 1.363 93 A HN 0.430 nan 8.150 nan 0.000 0.463 94 T N 1.251 115.651 114.554 -0.257 0.000 2.767 94 T HA 0.593 4.942 4.350 -0.000 0.000 0.288 94 T C -1.242 173.172 174.700 -0.477 0.000 0.963 94 T CA 0.438 62.361 62.100 -0.296 0.000 1.019 94 T CB 0.090 68.753 68.868 -0.342 0.000 0.923 94 T HN 0.341 nan 8.240 nan 0.000 0.468 95 Y N 2.219 122.411 120.300 -0.180 0.000 2.331 95 Y HA 0.495 5.045 4.550 -0.000 0.000 0.338 95 Y C -0.363 175.530 175.900 -0.012 0.000 0.992 95 Y CA -0.852 57.270 58.100 0.036 0.000 1.121 95 Y CB 0.911 39.474 38.460 0.172 0.000 1.184 95 Y HN 0.581 nan 8.280 nan 0.000 0.469 96 Y N 1.756 122.288 120.300 0.387 0.000 2.468 96 Y HA 0.582 5.132 4.550 -0.000 0.000 0.342 96 Y C -0.008 175.894 175.900 0.002 0.000 1.021 96 Y CA -1.402 56.833 58.100 0.225 0.000 1.079 96 Y CB 1.471 40.100 38.460 0.282 0.000 1.226 96 Y HN 0.686 nan 8.280 nan 0.000 0.460 97 c N 0.754 119.228 118.600 -0.211 0.000 2.456 97 c HA 1.040 5.610 4.570 -0.000 0.000 0.325 97 c C -0.225 173.603 174.090 -0.435 0.000 1.217 97 c CA -0.737 55.148 56.329 -0.741 0.000 1.687 97 c CB 0.281 41.974 42.510 -1.362 0.000 2.270 97 c HN 1.062 nan 8.230 nan 0.000 0.499 98 A N 3.467 126.010 122.820 -0.462 0.000 2.609 98 A HA 0.961 5.281 4.320 -0.000 0.000 0.291 98 A C -1.068 176.271 177.584 -0.407 0.000 1.096 98 A CA -0.512 51.143 52.037 -0.636 0.000 0.684 98 A CB 1.444 19.540 19.000 -1.506 0.000 1.282 98 A HN 2.147 nan 8.150 nan 0.000 0.412 99 L N -3.020 117.933 121.223 -0.450 0.000 2.568 99 L HA 0.802 5.142 4.340 -0.000 0.000 0.257 99 L C -1.978 174.671 176.870 -0.367 0.000 1.024 99 L CA -0.947 53.741 54.840 -0.254 0.000 0.854 99 L CB 1.564 43.583 42.059 -0.066 0.000 1.460 99 L HN 0.800 nan 8.230 nan 0.000 0.409 100 W N 0.974 122.252 121.300 -0.037 0.000 2.338 100 W HA 0.490 5.150 4.660 -0.000 0.000 0.307 100 W C 0.163 176.662 176.519 -0.033 0.000 1.167 100 W CA 0.060 57.374 57.345 -0.051 0.000 1.208 100 W CB 1.212 30.654 29.460 -0.030 0.000 1.228 100 W HN 0.485 nan 8.180 nan 0.000 0.499 101 E N 2.630 122.936 120.200 0.177 0.000 2.109 101 E HA 0.517 4.867 4.350 -0.000 0.000 0.278 101 E C -0.280 176.385 176.600 0.109 0.000 0.954 101 E CA -0.584 55.876 56.400 0.100 0.000 0.779 101 E CB 0.873 30.602 29.700 0.047 0.000 1.093 101 E HN 0.533 nan 8.360 nan 0.000 0.401 102 A N 4.584 127.449 122.820 0.076 0.000 2.462 102 A HA 0.142 4.462 4.320 -0.000 0.000 0.243 102 A C -0.009 177.593 177.584 0.029 0.000 1.076 102 A CA -0.267 51.796 52.037 0.042 0.000 0.773 102 A CB 0.545 19.553 19.000 0.014 0.000 1.010 102 A HN 0.636 nan 8.150 nan 0.000 0.493 103 Q N 0.316 120.128 119.800 0.020 0.000 2.286 103 Q HA 0.190 4.530 4.340 -0.000 0.000 0.250 103 Q C 1.288 177.289 176.000 0.002 0.000 1.021 103 Q CA -0.721 55.090 55.803 0.014 0.000 0.930 103 Q CB 0.519 29.266 28.738 0.016 0.000 1.266 103 Q HN 0.888 nan 8.270 nan 0.000 0.491 104 Q N 0.676 120.477 119.800 0.001 0.000 1.985 104 Q HA -0.202 4.137 4.340 -0.000 0.000 0.207 104 Q C 0.245 176.240 176.000 -0.008 0.000 0.996 104 Q CA 1.619 57.421 55.803 -0.003 0.000 0.851 104 Q CB -0.837 27.900 28.738 -0.002 0.000 0.921 104 Q HN 0.770 nan 8.270 nan 0.000 0.418 105 E N 1.238 121.433 120.200 -0.008 0.000 2.343 105 E HA 0.337 4.687 4.350 -0.000 0.000 0.269 105 E C -0.335 176.254 176.600 -0.018 0.000 1.047 105 E CA -0.927 55.465 56.400 -0.012 0.000 0.874 105 E CB 0.786 30.479 29.700 -0.011 0.000 1.033 105 E HN 0.146 nan 8.360 nan 0.000 0.409 106 L N 3.127 124.337 121.223 -0.022 0.000 2.605 106 L HA 0.052 4.392 4.340 -0.000 0.000 0.296 106 L C 1.354 178.202 176.870 -0.035 0.000 1.255 106 L CA 2.319 57.141 54.840 -0.030 0.000 0.879 106 L CB -0.090 41.952 42.059 -0.029 0.000 1.124 106 L HN 0.975 nan 8.230 nan 0.000 0.507 107 G N 2.186 110.956 108.800 -0.049 0.000 2.257 107 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.267 107 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.267 107 G C 0.494 175.363 174.900 -0.053 0.000 0.984 107 G CA 0.536 45.599 45.100 -0.061 0.000 0.626 107 G HN 0.619 nan 8.290 nan 0.000 0.540 108 K N 1.344 121.725 120.400 -0.031 0.000 2.312 108 K HA 0.461 4.781 4.320 -0.000 0.000 0.287 108 K C 0.420 177.023 176.600 0.003 0.000 1.062 108 K CA 0.180 56.461 56.287 -0.011 0.000 0.934 108 K CB 1.031 33.530 32.500 -0.001 0.000 1.027 108 K HN 0.825 nan 8.250 nan 0.000 0.478 109 K N 2.449 122.868 120.400 0.032 0.000 2.557 109 K HA 0.481 4.800 4.320 -0.000 0.000 0.257 109 K C -0.959 175.777 176.600 0.226 0.000 0.933 109 K CA -0.684 55.666 56.287 0.106 0.000 0.820 109 K CB 1.108 33.636 32.500 0.047 0.000 1.330 109 K HN 0.265 nan 8.250 nan 0.000 0.432 110 I N 1.688 122.411 120.570 0.256 0.000 2.569 110 I HA 0.354 4.524 4.170 -0.000 0.000 0.296 110 I C -0.683 175.520 176.117 0.143 0.000 1.028 110 I CA -1.079 60.351 61.300 0.217 0.000 1.082 110 I CB 2.291 40.346 38.000 0.091 0.000 1.264 110 I HN 0.591 nan 8.210 nan 0.000 0.429 111 K N 4.708 125.040 120.400 -0.113 0.000 2.253 111 K HA 0.489 4.809 4.320 -0.000 0.000 0.277 111 K C -1.117 175.312 176.600 -0.284 0.000 1.053 111 K CA -0.443 55.482 56.287 -0.603 0.000 0.892 111 K CB 1.123 32.852 32.500 -1.285 0.000 1.102 111 K HN 0.359 nan 8.250 nan 0.000 0.469 112 V N 5.776 125.522 119.914 -0.279 0.000 2.465 112 V HA 0.343 4.462 4.120 -0.000 0.000 0.279 112 V C -0.330 175.634 176.094 -0.216 0.000 1.045 112 V CA -0.462 61.764 62.300 -0.124 0.000 0.938 112 V CB 0.531 32.305 31.823 -0.083 0.000 0.986 112 V HN 0.564 nan 8.190 nan 0.000 0.467 113 F N 1.801 121.627 119.950 -0.206 0.000 2.507 113 F HA 0.744 5.270 4.527 -0.000 0.000 0.327 113 F C 0.953 176.695 175.800 -0.097 0.000 1.068 113 F CA -0.366 57.517 58.000 -0.195 0.000 0.965 113 F CB 1.606 40.441 39.000 -0.276 0.000 1.192 113 F HN 0.591 nan 8.300 nan 0.000 0.476 114 G N 1.194 110.070 108.800 0.126 0.000 2.528 114 G HA2 0.364 4.324 3.960 -0.000 0.000 0.289 114 G HA3 0.364 4.324 3.960 -0.000 0.000 0.289 114 G C -1.888 173.131 174.900 0.198 0.000 1.192 114 G CA -1.151 44.010 45.100 0.101 0.000 0.921 114 G HN 0.457 nan 8.290 nan 0.000 0.512 115 P HA 0.097 nan 4.420 nan 0.000 0.223 115 P C 0.864 178.273 177.300 0.182 0.000 1.151 115 P CA 1.362 64.545 63.100 0.138 0.000 0.787 115 P CB 0.179 31.913 31.700 0.056 0.000 0.788 116 G N -1.151 107.719 108.800 0.116 0.000 2.650 116 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.686 116 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.686 116 G C -1.043 173.803 174.900 -0.088 0.000 1.205 116 G CA -0.694 44.313 45.100 -0.155 0.000 0.781 116 G HN 0.173 nan 8.290 nan 0.000 0.648 117 T N 2.191 116.703 114.554 -0.070 0.000 2.881 117 T HA 0.573 4.923 4.350 -0.000 0.000 0.290 117 T C -0.051 174.660 174.700 0.018 0.000 1.000 117 T CA -0.771 61.337 62.100 0.012 0.000 0.978 117 T CB 1.542 70.469 68.868 0.099 0.000 0.997 117 T HN 0.619 nan 8.240 nan 0.000 0.443 118 K N 2.364 122.759 120.400 -0.008 0.000 2.211 118 K HA 0.443 4.763 4.320 -0.000 0.000 0.275 118 K C -0.736 175.897 176.600 0.055 0.000 1.024 118 K CA -0.883 55.410 56.287 0.010 0.000 0.887 118 K CB 1.532 34.008 32.500 -0.040 0.000 1.084 118 K HN 0.292 nan 8.250 nan 0.000 0.463 119 L N 5.435 126.740 121.223 0.137 0.000 2.260 119 L HA 0.356 4.696 4.340 -0.000 0.000 0.289 119 L C -0.876 176.044 176.870 0.084 0.000 1.057 119 L CA -0.052 54.860 54.840 0.120 0.000 0.811 119 L CB 0.340 42.528 42.059 0.215 0.000 1.184 119 L HN 0.515 nan 8.230 nan 0.000 0.429 120 I N 6.253 126.855 120.570 0.052 0.000 2.354 120 I HA 0.356 4.526 4.170 -0.000 0.000 0.292 120 I C -0.653 175.510 176.117 0.076 0.000 0.989 120 I CA -0.557 60.778 61.300 0.058 0.000 1.188 120 I CB 1.536 39.559 38.000 0.038 0.000 1.342 120 I HN 0.384 nan 8.210 nan 0.000 0.457 121 I N 6.019 126.638 120.570 0.081 0.000 2.382 121 I HA 0.309 4.479 4.170 -0.000 0.000 0.285 121 I C 0.511 176.681 176.117 0.089 0.000 1.007 121 I CA -0.195 61.150 61.300 0.075 0.000 1.142 121 I CB 1.194 39.230 38.000 0.060 0.000 1.289 121 I HN 0.608 nan 8.210 nan 0.000 0.453 122 T N 1.122 115.733 114.554 0.095 0.000 2.804 122 T HA 0.540 4.890 4.350 -0.000 0.000 0.272 122 T C 0.241 174.973 174.700 0.054 0.000 0.986 122 T CA -0.499 61.657 62.100 0.093 0.000 0.999 122 T CB 1.875 70.817 68.868 0.123 0.000 1.307 122 T HN 0.380 nan 8.240 nan 0.000 0.586 123 D N -0.882 119.540 120.400 0.037 0.000 2.441 123 D HA 0.286 4.926 4.640 -0.000 0.000 0.210 123 D C -0.110 176.191 176.300 0.003 0.000 1.102 123 D CA -0.058 53.953 54.000 0.018 0.000 0.840 123 D CB 0.450 41.259 40.800 0.015 0.000 0.990 123 D HN 0.445 nan 8.370 nan 0.000 0.505 124 K N 0.811 121.206 120.400 -0.009 0.000 2.565 124 K HA 0.213 4.533 4.320 -0.000 0.000 0.251 124 K C -1.482 175.089 176.600 -0.050 0.000 0.956 124 K CA -0.528 55.742 56.287 -0.029 0.000 0.809 124 K CB 1.319 33.793 32.500 -0.043 0.000 1.267 124 K HN -0.343 nan 8.250 nan 0.000 0.438 125 Q N 4.665 124.445 119.800 -0.033 0.000 2.771 125 Q HA 0.240 4.579 4.340 -0.000 0.000 0.239 125 Q C -0.311 175.662 176.000 -0.044 0.000 1.231 125 Q CA -0.376 55.408 55.803 -0.031 0.000 1.056 125 Q CB 0.317 29.056 28.738 0.001 0.000 1.284 125 Q HN 0.654 nan 8.270 nan 0.000 0.558 126 L N 2.228 123.399 121.223 -0.086 0.000 2.640 126 L HA -0.102 4.238 4.340 -0.000 0.000 0.280 126 L C 0.462 177.310 176.870 -0.036 0.000 1.229 126 L CA 0.522 55.319 54.840 -0.073 0.000 0.919 126 L CB 0.227 42.218 42.059 -0.114 0.000 1.168 126 L HN 0.280 nan 8.230 nan 0.000 0.496 127 D N 4.765 125.152 120.400 -0.021 0.000 2.600 127 D HA 0.335 4.975 4.640 -0.000 0.000 0.226 127 D C 0.125 176.424 176.300 -0.001 0.000 1.119 127 D CA 0.216 54.213 54.000 -0.005 0.000 1.051 127 D CB 0.461 41.259 40.800 -0.003 0.000 1.106 127 D HN 0.535 nan 8.370 nan 0.000 0.491 128 A N 1.194 124.017 122.820 0.004 0.000 2.515 128 A HA 0.290 4.610 4.320 -0.000 0.000 0.298 128 A C -0.611 176.998 177.584 0.041 0.000 1.059 128 A CA -0.904 51.141 52.037 0.013 0.000 0.698 128 A CB 1.859 20.857 19.000 -0.003 0.000 1.289 128 A HN 0.072 nan 8.150 nan 0.000 0.404 129 D N 1.592 122.020 120.400 0.046 0.000 2.389 129 D HA 0.204 4.844 4.640 -0.000 0.000 0.263 129 D C 0.299 176.656 176.300 0.096 0.000 1.255 129 D CA 0.723 54.763 54.000 0.066 0.000 0.914 129 D CB 0.826 41.658 40.800 0.052 0.000 1.116 129 D HN 0.107 nan 8.370 nan 0.000 0.502 130 V N 2.995 122.994 119.914 0.140 0.000 3.432 130 V HA 0.017 4.137 4.120 -0.000 0.000 0.298 130 V C 0.622 176.857 176.094 0.235 0.000 1.464 130 V CA 0.300 62.728 62.300 0.213 0.000 1.046 130 V CB -0.010 31.989 31.823 0.294 0.000 0.887 130 V HN 0.668 nan 8.190 nan 0.000 0.441 131 S N 1.686 117.489 115.700 0.172 0.000 2.568 131 S HA 0.263 4.732 4.470 -0.000 0.000 0.282 131 S C -2.600 172.057 174.600 0.096 0.000 1.338 131 S CA -0.808 57.472 58.200 0.133 0.000 1.045 131 S CB 0.604 63.863 63.200 0.097 0.000 0.873 131 S HN 0.170 nan 8.310 nan 0.000 0.516 132 P HA 0.174 nan 4.420 nan 0.000 0.267 132 P C -0.686 176.662 177.300 0.079 0.000 1.205 132 P CA -0.101 63.033 63.100 0.057 0.000 0.765 132 P CB 0.315 31.870 31.700 -0.242 0.000 0.828 133 K N 5.317 125.798 120.400 0.134 0.000 2.253 133 K HA 0.358 4.678 4.320 -0.000 0.000 0.277 133 K C -2.305 174.352 176.600 0.095 0.000 1.053 133 K CA -2.128 54.212 56.287 0.089 0.000 0.892 133 K CB 0.717 33.268 32.500 0.085 0.000 1.102 133 K HN 0.351 nan 8.250 nan 0.000 0.469 134 P HA 0.227 nan 4.420 nan 0.000 0.276 134 P C -0.730 176.597 177.300 0.046 0.000 1.252 134 P CA -0.298 62.837 63.100 0.058 0.000 0.802 134 P CB 0.955 32.659 31.700 0.007 0.000 1.035 135 T N 1.932 116.531 114.554 0.075 0.000 3.483 135 T HA 0.299 4.649 4.350 -0.000 0.000 0.329 135 T C -0.135 174.571 174.700 0.011 0.000 1.014 135 T CA -0.428 61.673 62.100 0.003 0.000 1.056 135 T CB 0.330 69.228 68.868 0.050 0.000 1.090 135 T HN 0.176 nan 8.240 nan 0.000 0.460 136 I N 2.940 123.400 120.570 -0.184 0.000 2.519 136 I HA 0.442 4.611 4.170 -0.000 0.000 0.287 136 I C -0.434 175.570 176.117 -0.189 0.000 1.047 136 I CA -0.361 60.813 61.300 -0.210 0.000 1.381 136 I CB 0.170 37.910 38.000 -0.432 0.000 1.417 136 I HN 0.590 nan 8.210 nan 0.000 0.540 137 F N 5.427 125.578 119.950 0.335 0.000 2.659 137 F HA 0.442 4.969 4.527 -0.000 0.000 0.342 137 F C -0.058 175.990 175.800 0.414 0.000 1.168 137 F CA -0.408 57.776 58.000 0.307 0.000 1.003 137 F CB 1.309 40.476 39.000 0.279 0.000 1.267 137 F HN 0.165 nan 8.300 nan 0.000 0.463 138 L N 4.657 126.124 121.223 0.408 0.000 2.375 138 L HA 0.507 4.847 4.340 -0.000 0.000 0.271 138 L C -1.951 175.041 176.870 0.203 0.000 1.107 138 L CA -1.951 53.100 54.840 0.351 0.000 0.806 138 L CB 0.453 42.655 42.059 0.238 0.000 1.146 138 L HN 0.325 nan 8.230 nan 0.000 0.447 139 P HA -0.031 nan 4.420 nan 0.000 0.269 139 P C -0.674 176.632 177.300 0.010 0.000 1.211 139 P CA -0.222 62.862 63.100 -0.026 0.000 0.781 139 P CB 0.376 31.982 31.700 -0.156 0.000 0.877 140 S N 0.757 116.452 115.700 -0.009 0.000 2.537 140 S HA 0.219 4.689 4.470 -0.000 0.000 0.275 140 S C 1.328 175.921 174.600 -0.013 0.000 1.272 140 S CA -0.597 57.602 58.200 -0.001 0.000 1.050 140 S CB -0.086 63.106 63.200 -0.012 0.000 0.961 140 S HN 0.306 nan 8.310 nan 0.000 0.496 141 I N 2.721 123.290 120.570 -0.003 0.000 2.113 141 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 141 I C 2.961 179.069 176.117 -0.015 0.000 1.064 141 I CA 1.894 63.190 61.300 -0.006 0.000 1.320 141 I CB -1.137 36.864 38.000 0.001 0.000 1.028 141 I HN 0.867 nan 8.210 nan 0.000 0.406 142 A N 0.447 123.258 122.820 -0.015 0.000 1.940 142 A HA -0.351 3.968 4.320 -0.000 0.000 0.221 142 A C 2.337 179.905 177.584 -0.026 0.000 1.190 142 A CA 2.458 54.484 52.037 -0.019 0.000 0.647 142 A CB -0.923 18.066 19.000 -0.019 0.000 0.821 142 A HN 0.615 nan 8.150 nan 0.000 0.457 143 E N -0.841 119.338 120.200 -0.035 0.000 2.118 143 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 143 E C 1.674 178.247 176.600 -0.045 0.000 0.992 143 E CA 1.610 57.983 56.400 -0.045 0.000 0.804 143 E CB -0.262 29.401 29.700 -0.061 0.000 0.741 143 E HN 0.566 nan 8.360 nan 0.000 0.458 144 T N 0.373 114.901 114.554 -0.043 0.000 3.025 144 T HA -0.081 4.269 4.350 -0.000 0.000 0.270 144 T C 1.062 175.745 174.700 -0.027 0.000 1.126 144 T CA 1.120 63.196 62.100 -0.039 0.000 1.105 144 T CB -0.041 68.808 68.868 -0.032 0.000 0.884 144 T HN 0.071 nan 8.240 nan 0.000 0.522 145 K N -0.101 120.285 120.400 -0.024 0.000 2.358 145 K HA 0.377 4.697 4.320 -0.000 0.000 0.197 145 K C 1.003 177.591 176.600 -0.020 0.000 1.025 145 K CA -0.167 56.109 56.287 -0.018 0.000 1.104 145 K CB 0.131 32.622 32.500 -0.015 0.000 0.855 145 K HN 0.153 nan 8.250 nan 0.000 0.531 146 L N 0.195 121.403 121.223 -0.026 0.000 2.080 146 L HA 0.050 4.390 4.340 -0.000 0.000 0.209 146 L C 0.914 177.770 176.870 -0.023 0.000 1.178 146 L CA 1.478 56.303 54.840 -0.026 0.000 1.430 146 L CB -0.145 41.895 42.059 -0.032 0.000 1.236 146 L HN -0.048 nan 8.230 nan 0.000 0.736 147 Q N 0.463 120.247 119.800 -0.027 0.000 2.253 147 Q HA 0.110 4.450 4.340 -0.000 0.000 0.210 147 Q C -0.614 175.371 176.000 -0.025 0.000 0.907 147 Q CA 0.095 55.884 55.803 -0.024 0.000 0.948 147 Q CB -0.102 28.621 28.738 -0.025 0.000 1.033 147 Q HN 0.232 nan 8.270 nan 0.000 0.471 148 K N -1.850 118.534 120.400 -0.026 0.000 3.071 148 K HA -0.220 4.100 4.320 -0.000 0.000 0.265 148 K C -0.367 176.212 176.600 -0.034 0.000 1.060 148 K CA 0.959 57.231 56.287 -0.025 0.000 0.767 148 K CB -2.281 30.210 32.500 -0.016 0.000 1.241 148 K HN 0.318 nan 8.250 nan 0.000 0.486 149 A N -0.367 122.424 122.820 -0.049 0.000 2.347 149 A HA 0.896 5.216 4.320 -0.000 0.000 0.301 149 A C 0.355 177.875 177.584 -0.107 0.000 1.163 149 A CA 0.061 52.054 52.037 -0.072 0.000 0.860 149 A CB 1.865 20.822 19.000 -0.070 0.000 1.367 149 A HN 0.381 nan 8.150 nan 0.000 0.461 150 G N -1.222 107.477 108.800 -0.169 0.000 2.667 150 G HA2 0.563 4.523 3.960 -0.000 0.000 0.298 150 G HA3 0.563 4.523 3.960 -0.000 0.000 0.298 150 G C -1.275 173.425 174.900 -0.333 0.000 1.377 150 G CA -0.292 44.656 45.100 -0.254 0.000 0.964 150 G HN 0.703 nan 8.290 nan 0.000 0.493 151 T N 1.586 115.958 114.554 -0.304 0.000 2.864 151 T HA 0.445 4.795 4.350 -0.000 0.000 0.299 151 T C -0.978 173.603 174.700 -0.200 0.000 1.011 151 T CA -0.163 61.792 62.100 -0.241 0.000 0.975 151 T CB 0.495 69.308 68.868 -0.091 0.000 0.962 151 T HN 0.342 nan 8.240 nan 0.000 0.448 152 Y N 2.146 122.343 120.300 -0.172 0.000 2.316 152 Y HA 0.686 5.236 4.550 -0.000 0.000 0.324 152 Y C 0.122 176.070 175.900 0.080 0.000 1.267 152 Y CA -1.354 56.696 58.100 -0.083 0.000 1.311 152 Y CB 0.849 38.992 38.460 -0.529 0.000 1.267 152 Y HN 0.475 nan 8.280 nan 0.000 0.516 153 L N 3.063 124.651 121.223 0.608 0.000 2.528 153 L HA 0.548 4.888 4.340 -0.000 0.000 0.267 153 L C -1.376 176.019 176.870 0.875 0.000 0.961 153 L CA -0.502 54.714 54.840 0.627 0.000 0.866 153 L CB 0.809 43.013 42.059 0.242 0.000 1.248 153 L HN 0.861 nan 8.230 nan 0.000 0.404 154 c N 3.193 122.282 118.600 0.814 0.000 2.303 154 c HA 0.807 5.377 4.570 -0.000 0.000 0.326 154 c C -0.220 174.186 174.090 0.527 0.000 1.285 154 c CA -1.118 55.630 56.329 0.698 0.000 1.675 154 c CB 0.541 43.346 42.510 0.493 0.000 2.289 154 c HN 0.811 nan 8.230 nan 0.000 0.512 155 L N 4.571 126.099 121.223 0.509 0.000 2.296 155 L HA 0.779 5.118 4.340 -0.000 0.000 0.286 155 L C -0.832 176.235 176.870 0.328 0.000 1.023 155 L CA -0.555 54.552 54.840 0.446 0.000 0.812 155 L CB 0.820 43.172 42.059 0.489 0.000 1.223 155 L HN 0.816 nan 8.230 nan 0.000 0.421 156 L N 6.020 127.442 121.223 0.333 0.000 2.349 156 L HA 0.650 4.990 4.340 -0.000 0.000 0.278 156 L C -0.387 176.749 176.870 0.443 0.000 0.996 156 L CA -0.400 54.626 54.840 0.310 0.000 0.825 156 L CB 1.592 43.769 42.059 0.198 0.000 1.243 156 L HN 0.752 nan 8.230 nan 0.000 0.412 157 E N 2.279 122.684 120.200 0.342 0.000 2.446 157 E HA 0.468 4.818 4.350 -0.000 0.000 0.276 157 E C -0.918 175.765 176.600 0.139 0.000 0.969 157 E CA -1.038 55.482 56.400 0.200 0.000 0.800 157 E CB 1.805 31.582 29.700 0.128 0.000 1.341 157 E HN 0.419 nan 8.360 nan 0.000 0.460 158 K N -0.334 120.046 120.400 -0.033 0.000 3.230 158 K HA -0.184 4.136 4.320 -0.000 0.000 0.285 158 K C -0.724 175.922 176.600 0.077 0.000 1.196 158 K CA 1.079 57.364 56.287 -0.003 0.000 0.838 158 K CB -2.160 30.370 32.500 0.050 0.000 1.262 158 K HN 0.499 nan 8.250 nan 0.000 0.492 159 F N -2.040 117.956 119.950 0.077 0.000 2.425 159 F HA 0.556 5.083 4.527 -0.000 0.000 0.331 159 F C 1.167 177.114 175.800 0.245 0.000 1.085 159 F CA -1.367 56.651 58.000 0.031 0.000 1.028 159 F CB 0.644 39.454 39.000 -0.316 0.000 1.177 159 F HN -0.120 nan 8.300 nan 0.000 0.487 160 F N 2.331 122.520 119.950 0.398 0.000 2.208 160 F HA 0.293 4.820 4.527 -0.000 0.000 0.282 160 F C -0.957 175.104 175.800 0.435 0.000 1.071 160 F CA 0.175 58.410 58.000 0.392 0.000 1.228 160 F CB -1.096 38.063 39.000 0.265 0.000 1.088 160 F HN 0.318 nan 8.300 nan 0.000 0.512 161 P HA -0.241 nan 4.420 nan 0.000 0.218 161 P C 0.294 177.310 177.300 -0.475 0.000 1.147 161 P CA 2.414 65.087 63.100 -0.712 0.000 0.827 161 P CB -0.206 31.328 31.700 -0.277 0.000 0.778 162 D N -4.149 116.191 120.400 -0.100 0.000 2.495 162 D HA -0.166 4.474 4.640 -0.000 0.000 0.175 162 D C -0.338 175.927 176.300 -0.057 0.000 1.040 162 D CA 0.848 54.668 54.000 -0.300 0.000 1.049 162 D CB -2.143 37.801 40.800 -1.427 0.000 1.105 162 D HN 0.103 nan 8.370 nan 0.000 0.457 163 V N 2.077 121.950 119.914 -0.069 0.000 2.405 163 V HA 0.556 4.676 4.120 -0.000 0.000 0.264 163 V C 0.952 177.047 176.094 0.003 0.000 1.048 163 V CA 0.045 62.302 62.300 -0.072 0.000 0.966 163 V CB 0.656 32.405 31.823 -0.123 0.000 1.015 163 V HN 0.381 nan 8.190 nan 0.000 0.477 164 I N 4.580 125.142 120.570 -0.014 0.000 3.095 164 I HA 0.715 4.885 4.170 -0.000 0.000 0.310 164 I C -1.172 174.906 176.117 -0.065 0.000 1.196 164 I CA -1.098 60.171 61.300 -0.051 0.000 0.985 164 I CB 2.699 40.521 38.000 -0.296 0.000 1.250 164 I HN 0.443 nan 8.210 nan 0.000 0.446 165 K N 5.194 125.553 120.400 -0.068 0.000 2.535 165 K HA 0.660 4.980 4.320 -0.000 0.000 0.250 165 K C -1.768 174.814 176.600 -0.031 0.000 0.948 165 K CA -0.170 56.096 56.287 -0.036 0.000 0.796 165 K CB 1.737 34.227 32.500 -0.016 0.000 1.216 165 K HN 0.443 nan 8.250 nan 0.000 0.432 166 I N 4.613 125.168 120.570 -0.025 0.000 2.498 166 I HA 0.490 4.660 4.170 -0.000 0.000 0.290 166 I C -0.431 175.689 176.117 0.004 0.000 1.032 166 I CA -0.859 60.399 61.300 -0.071 0.000 1.073 166 I CB 1.699 39.634 38.000 -0.109 0.000 1.251 166 I HN 0.689 nan 8.210 nan 0.000 0.426 167 H N 2.833 121.805 119.070 -0.164 0.000 2.990 167 H HA 0.472 5.028 4.556 -0.000 0.000 0.343 167 H C -2.289 172.953 175.328 -0.144 0.000 1.270 167 H CA -0.896 55.121 56.048 -0.052 0.000 1.118 167 H CB 1.140 30.893 29.762 -0.015 0.000 1.861 167 H HN 0.499 nan 8.280 nan 0.000 0.544 168 W N 0.330 121.550 121.300 -0.133 0.000 2.762 168 W HA 0.657 5.317 4.660 -0.000 0.000 0.355 168 W C -0.236 176.262 176.519 -0.034 0.000 1.124 168 W CA -0.333 56.916 57.345 -0.159 0.000 1.141 168 W CB 1.547 30.939 29.460 -0.114 0.000 1.432 168 W HN 0.714 nan 8.180 nan 0.000 0.586 169 E N -0.252 120.100 120.200 0.254 0.000 2.449 169 E HA 0.269 4.619 4.350 -0.000 0.000 0.278 169 E C -1.284 175.425 176.600 0.181 0.000 1.059 169 E CA -0.978 55.535 56.400 0.189 0.000 0.854 169 E CB 2.330 32.096 29.700 0.109 0.000 1.465 169 E HN 0.373 nan 8.360 nan 0.000 0.462 170 E N 0.693 120.938 120.200 0.074 0.000 2.232 170 E HA 0.189 4.538 4.350 -0.000 0.000 0.264 170 E C 0.106 176.671 176.600 -0.059 0.000 0.973 170 E CA -0.617 55.740 56.400 -0.072 0.000 0.849 170 E CB 1.632 31.276 29.700 -0.094 0.000 1.198 170 E HN 0.271 nan 8.360 nan 0.000 0.407 171 K N 1.655 121.991 120.400 -0.107 0.000 1.980 171 K HA -0.248 4.072 4.320 -0.000 0.000 0.231 171 K C 1.409 177.996 176.600 -0.023 0.000 1.018 171 K CA 2.095 58.352 56.287 -0.050 0.000 1.063 171 K CB -0.108 32.361 32.500 -0.053 0.000 0.731 171 K HN 0.317 nan 8.250 nan 0.000 0.456 172 K N -0.235 120.152 120.400 -0.021 0.000 2.044 172 K HA 0.081 4.401 4.320 -0.000 0.000 0.204 172 K C 0.434 177.033 176.600 -0.001 0.000 1.049 172 K CA 0.938 57.221 56.287 -0.007 0.000 0.945 172 K CB 0.045 32.542 32.500 -0.005 0.000 0.724 172 K HN 0.061 nan 8.250 nan 0.000 0.440 173 S N 3.251 118.948 115.700 -0.005 0.000 2.681 173 S HA 0.073 4.542 4.470 -0.000 0.000 0.313 173 S C -0.304 174.305 174.600 0.015 0.000 1.137 173 S CA -0.664 57.539 58.200 0.006 0.000 1.045 173 S CB -0.270 62.933 63.200 0.005 0.000 1.208 173 S HN 0.273 nan 8.310 nan 0.000 0.523 174 N N 2.274 120.988 118.700 0.025 0.000 2.521 174 N HA 0.112 4.852 4.740 -0.000 0.000 0.236 174 N C -0.585 174.958 175.510 0.055 0.000 1.067 174 N CA -0.499 52.578 53.050 0.044 0.000 0.939 174 N CB 0.753 39.267 38.487 0.045 0.000 1.201 174 N HN 0.442 nan 8.380 nan 0.000 0.511 175 T N -0.711 113.883 114.554 0.067 0.000 2.893 175 T HA 0.460 4.810 4.350 -0.000 0.000 0.293 175 T C 0.331 175.090 174.700 0.098 0.000 1.027 175 T CA -0.871 61.266 62.100 0.062 0.000 0.988 175 T CB 1.130 70.022 68.868 0.040 0.000 1.043 175 T HN 0.294 nan 8.240 nan 0.000 0.461 176 I N 3.039 123.665 120.570 0.094 0.000 2.815 176 I HA 0.049 4.218 4.170 -0.000 0.000 0.291 176 I C 0.399 176.578 176.117 0.103 0.000 1.209 176 I CA -0.240 61.142 61.300 0.137 0.000 1.431 176 I CB 0.258 38.292 38.000 0.056 0.000 1.351 176 I HN 0.558 nan 8.210 nan 0.000 0.585 177 L N 4.646 125.948 121.223 0.130 0.000 2.644 177 L HA 0.612 4.952 4.340 -0.000 0.000 0.187 177 L C 0.930 177.820 176.870 0.032 0.000 1.767 177 L CA -0.013 54.871 54.840 0.073 0.000 3.065 177 L CB -0.226 41.875 42.059 0.070 0.000 2.923 177 L HN 0.670 nan 8.230 nan 0.000 0.799 178 G N -0.558 108.236 108.800 -0.011 0.000 3.594 178 G HA2 0.479 4.439 3.960 -0.000 0.000 0.295 178 G HA3 0.479 4.439 3.960 -0.000 0.000 0.295 178 G C -0.803 174.031 174.900 -0.109 0.000 1.576 178 G CA 0.045 45.118 45.100 -0.044 0.000 0.661 178 G HN 0.425 nan 8.290 nan 0.000 0.452 179 S N 0.462 116.091 115.700 -0.119 0.000 2.758 179 S HA 0.830 5.300 4.470 -0.000 0.000 0.292 179 S C -0.212 174.202 174.600 -0.309 0.000 1.131 179 S CA -0.743 57.303 58.200 -0.257 0.000 0.997 179 S CB 1.887 64.946 63.200 -0.234 0.000 1.111 179 S HN 0.469 nan 8.310 nan 0.000 0.552 180 Q N -0.111 119.325 119.800 -0.606 0.000 2.423 180 Q HA 0.591 4.931 4.340 -0.000 0.000 0.278 180 Q C -1.316 174.027 176.000 -1.095 0.000 1.097 180 Q CA -0.811 54.533 55.803 -0.765 0.000 0.809 180 Q CB 2.321 30.585 28.738 -0.790 0.000 1.391 180 Q HN 0.868 nan 8.270 nan 0.000 0.428 181 E N -0.237 119.537 120.200 -0.710 0.000 2.429 181 E HA 0.733 5.082 4.350 -0.000 0.000 0.276 181 E C -0.809 175.656 176.600 -0.225 0.000 0.953 181 E CA -1.271 54.861 56.400 -0.448 0.000 0.787 181 E CB 1.427 31.002 29.700 -0.209 0.000 1.307 181 E HN 0.589 nan 8.360 nan 0.000 0.458 182 G N 0.706 109.343 108.800 -0.272 0.000 2.522 182 G HA2 0.250 4.210 3.960 -0.000 0.000 0.304 182 G HA3 0.250 4.210 3.960 -0.000 0.000 0.304 182 G C -0.281 174.475 174.900 -0.240 0.000 1.210 182 G CA -0.787 44.149 45.100 -0.273 0.000 0.960 182 G HN 0.474 nan 8.290 nan 0.000 0.497 183 N N -0.118 118.508 118.700 -0.123 0.000 2.453 183 N HA 0.130 4.870 4.740 -0.000 0.000 0.253 183 N C 0.293 175.777 175.510 -0.042 0.000 1.252 183 N CA 0.297 53.312 53.050 -0.058 0.000 0.917 183 N CB 0.594 39.078 38.487 -0.006 0.000 1.117 183 N HN 0.307 nan 8.380 nan 0.000 0.442 184 T N 1.725 116.288 114.554 0.014 0.000 2.870 184 T HA 0.153 4.503 4.350 -0.000 0.000 0.300 184 T C 0.582 175.354 174.700 0.120 0.000 0.989 184 T CA 0.076 62.229 62.100 0.088 0.000 1.139 184 T CB 0.322 69.251 68.868 0.103 0.000 0.920 184 T HN 0.271 nan 8.240 nan 0.000 0.537 185 M N 3.127 122.816 119.600 0.149 0.000 2.364 185 M HA 0.414 4.894 4.480 -0.000 0.000 0.334 185 M C -0.190 176.203 176.300 0.155 0.000 1.107 185 M CA -0.862 54.524 55.300 0.142 0.000 0.988 185 M CB 1.449 34.114 32.600 0.109 0.000 1.673 185 M HN 0.443 nan 8.290 nan 0.000 0.441 186 K N 1.965 122.423 120.400 0.097 0.000 2.185 186 K HA 0.381 4.701 4.320 -0.000 0.000 0.271 186 K C -0.861 175.618 176.600 -0.203 0.000 1.013 186 K CA -0.087 56.067 56.287 -0.222 0.000 0.943 186 K CB 0.818 33.187 32.500 -0.219 0.000 0.998 186 K HN 0.736 nan 8.250 nan 0.000 0.468 187 T N 1.311 115.680 114.554 -0.308 0.000 3.298 187 T HA 0.250 4.600 4.350 -0.000 0.000 0.318 187 T C -1.095 173.499 174.700 -0.177 0.000 1.165 187 T CA -0.977 61.019 62.100 -0.173 0.000 1.557 187 T CB -0.279 68.518 68.868 -0.118 0.000 0.898 187 T HN 0.789 nan 8.240 nan 0.000 0.585 188 N N 3.539 122.144 118.700 -0.159 0.000 2.525 188 N HA -0.141 4.599 4.740 -0.000 0.000 0.283 188 N C -0.109 175.315 175.510 -0.144 0.000 1.259 188 N CA 1.519 54.497 53.050 -0.119 0.000 0.689 188 N CB -1.076 37.366 38.487 -0.076 0.000 0.899 188 N HN 1.246 nan 8.380 nan 0.000 0.541 189 D N -2.358 117.941 120.400 -0.168 0.000 2.702 189 D HA -0.214 4.426 4.640 -0.000 0.000 0.233 189 D C -0.241 176.007 176.300 -0.088 0.000 1.164 189 D CA 1.896 55.827 54.000 -0.115 0.000 0.638 189 D CB -1.165 39.610 40.800 -0.041 0.000 1.041 189 D HN 0.653 nan 8.370 nan 0.000 0.422 190 T N -1.799 112.568 114.554 -0.312 0.000 2.827 190 T HA 0.544 4.894 4.350 -0.000 0.000 0.328 190 T C -1.777 172.594 174.700 -0.548 0.000 1.598 190 T CA -0.826 61.159 62.100 -0.191 0.000 1.043 190 T CB 0.785 69.607 68.868 -0.077 0.000 1.447 190 T HN 0.190 nan 8.240 nan 0.000 0.491 191 Y N 1.649 121.690 120.300 -0.432 0.000 2.633 191 Y HA 0.827 5.377 4.550 -0.000 0.000 0.339 191 Y C 0.283 175.611 175.900 -0.954 0.000 1.045 191 Y CA -1.284 56.450 58.100 -0.610 0.000 1.098 191 Y CB 1.874 39.988 38.460 -0.576 0.000 1.296 191 Y HN 0.794 nan 8.280 nan 0.000 0.494 192 M N 0.445 119.865 119.600 -0.300 0.000 2.667 192 M HA 0.793 5.273 4.480 -0.000 0.000 0.286 192 M C -1.633 174.826 176.300 0.265 0.000 1.270 192 M CA -0.773 54.520 55.300 -0.011 0.000 0.826 192 M CB 3.241 35.900 32.600 0.099 0.000 1.743 192 M HN 0.533 nan 8.290 nan 0.000 0.460 193 K N 0.929 121.573 120.400 0.407 0.000 2.622 193 K HA 0.619 4.939 4.320 -0.000 0.000 0.273 193 K C -2.311 174.493 176.600 0.341 0.000 0.957 193 K CA -0.680 55.773 56.287 0.278 0.000 0.861 193 K CB 1.881 34.544 32.500 0.271 0.000 1.405 193 K HN 0.833 nan 8.250 nan 0.000 0.406 194 F N -0.746 119.347 119.950 0.239 0.000 2.599 194 F HA 0.757 5.284 4.527 -0.000 0.000 0.311 194 F C -0.809 175.175 175.800 0.306 0.000 1.076 194 F CA -0.928 57.234 58.000 0.270 0.000 0.937 194 F CB 2.156 41.312 39.000 0.261 0.000 1.282 194 F HN 0.261 nan 8.300 nan 0.000 0.460 195 S N 1.838 117.874 115.700 0.562 0.000 2.536 195 S HA 0.781 5.251 4.470 -0.000 0.000 0.287 195 S C -1.847 173.170 174.600 0.695 0.000 1.101 195 S CA -0.530 57.934 58.200 0.441 0.000 0.950 195 S CB 0.841 64.235 63.200 0.324 0.000 1.056 195 S HN 0.898 nan 8.310 nan 0.000 0.481 196 W N 4.104 125.609 121.300 0.341 0.000 3.033 196 W HA 0.822 5.481 4.660 -0.000 0.000 0.336 196 W C -2.147 174.230 176.519 -0.236 0.000 1.173 196 W CA -1.110 56.300 57.345 0.109 0.000 1.185 196 W CB 0.711 30.216 29.460 0.076 0.000 1.425 196 W HN 0.577 nan 8.180 nan 0.000 0.536 197 L N 2.676 123.623 121.223 -0.459 0.000 2.436 197 L HA 0.689 5.029 4.340 -0.000 0.000 0.268 197 L C -0.812 175.838 176.870 -0.367 0.000 0.974 197 L CA -0.343 54.095 54.840 -0.671 0.000 0.826 197 L CB 2.651 43.852 42.059 -1.431 0.000 1.291 197 L HN 0.599 nan 8.230 nan 0.000 0.406 198 T N 4.516 118.933 114.554 -0.229 0.000 2.853 198 T HA 0.454 4.804 4.350 -0.000 0.000 0.317 198 T C -0.284 174.300 174.700 -0.194 0.000 1.059 198 T CA -0.373 61.622 62.100 -0.174 0.000 0.954 198 T CB 0.582 69.412 68.868 -0.063 0.000 0.994 198 T HN 0.529 nan 8.240 nan 0.000 0.479 199 V N 3.133 122.899 119.914 -0.246 0.000 2.530 199 V HA 0.497 4.617 4.120 -0.000 0.000 0.282 199 V C -2.570 173.466 176.094 -0.096 0.000 1.048 199 V CA -2.408 59.790 62.300 -0.171 0.000 0.997 199 V CB 0.289 31.994 31.823 -0.195 0.000 0.987 199 V HN 0.442 nan 8.190 nan 0.000 0.477 200 P HA 0.157 nan 4.420 nan 0.000 0.273 200 P C 0.869 178.163 177.300 -0.009 0.000 1.250 200 P CA -0.138 62.948 63.100 -0.025 0.000 0.793 200 P CB 0.652 32.346 31.700 -0.009 0.000 1.011 201 E N 1.929 122.124 120.200 -0.009 0.000 2.113 201 E HA -0.342 4.008 4.350 -0.000 0.000 0.210 201 E C 1.704 178.315 176.600 0.017 0.000 1.040 201 E CA 2.363 58.763 56.400 -0.001 0.000 0.847 201 E CB -0.596 29.103 29.700 -0.001 0.000 0.755 201 E HN 0.223 nan 8.360 nan 0.000 0.459 202 K N 0.230 120.644 120.400 0.024 0.000 1.977 202 K HA -0.074 4.246 4.320 -0.000 0.000 0.218 202 K C 2.140 178.777 176.600 0.061 0.000 1.051 202 K CA 2.427 58.735 56.287 0.036 0.000 0.953 202 K CB -1.037 31.483 32.500 0.033 0.000 0.727 202 K HN 0.140 nan 8.250 nan 0.000 0.445 203 S N 0.829 116.582 115.700 0.088 0.000 2.571 203 S HA -0.073 4.396 4.470 -0.000 0.000 0.245 203 S C 1.508 176.239 174.600 0.217 0.000 0.976 203 S CA 0.743 59.041 58.200 0.164 0.000 0.954 203 S CB -0.410 62.943 63.200 0.255 0.000 0.756 203 S HN 0.185 nan 8.310 nan 0.000 0.535 204 L N 2.243 123.545 121.223 0.131 0.000 2.081 204 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 204 L C 2.081 179.043 176.870 0.152 0.000 1.080 204 L CA 1.939 56.852 54.840 0.123 0.000 0.754 204 L CB -0.941 41.150 42.059 0.053 0.000 0.893 204 L HN 0.453 nan 8.230 nan 0.000 0.433 205 D N -1.620 118.849 120.400 0.115 0.000 2.194 205 D HA -0.092 4.548 4.640 -0.000 0.000 0.204 205 D C 0.929 177.286 176.300 0.095 0.000 0.964 205 D CA 0.497 54.553 54.000 0.094 0.000 0.846 205 D CB -0.223 40.614 40.800 0.061 0.000 0.962 205 D HN 0.207 nan 8.370 nan 0.000 0.490 206 K N 0.185 120.635 120.400 0.085 0.000 2.188 206 K HA 0.111 4.431 4.320 -0.000 0.000 0.246 206 K C 0.339 176.940 176.600 0.002 0.000 1.026 206 K CA -0.170 56.115 56.287 -0.004 0.000 0.871 206 K CB 0.528 32.964 32.500 -0.107 0.000 1.042 206 K HN 0.166 nan 8.250 nan 0.000 0.509 207 E N 0.435 120.568 120.200 -0.111 0.000 2.222 207 E HA 0.187 4.537 4.350 -0.000 0.000 0.267 207 E C -0.973 175.473 176.600 -0.257 0.000 0.963 207 E CA -0.622 55.754 56.400 -0.040 0.000 0.837 207 E CB 0.965 30.665 29.700 0.000 0.000 1.183 207 E HN 0.455 nan 8.360 nan 0.000 0.403 208 H N 1.715 120.815 119.070 0.049 0.000 2.928 208 H HA 0.508 5.064 4.556 -0.000 0.000 0.371 208 H C -0.709 174.669 175.328 0.083 0.000 1.186 208 H CA -0.846 55.219 56.048 0.028 0.000 1.134 208 H CB 1.860 31.541 29.762 -0.135 0.000 1.824 208 H HN 0.429 nan 8.280 nan 0.000 0.554 209 R N 0.378 121.009 120.500 0.217 0.000 2.628 209 R HA 0.315 4.654 4.340 -0.000 0.000 0.288 209 R C -1.081 175.115 176.300 -0.173 0.000 0.980 209 R CA -0.504 55.646 56.100 0.082 0.000 0.891 209 R CB 2.245 32.549 30.300 0.007 0.000 1.188 209 R HN 0.522 nan 8.270 nan 0.000 0.450 210 c N 5.889 124.278 118.600 -0.352 0.000 2.223 210 c HA 0.554 5.124 4.570 -0.000 0.000 0.324 210 c C -0.123 173.666 174.090 -0.503 0.000 1.196 210 c CA -0.543 55.257 56.329 -0.882 0.000 1.628 210 c CB -1.119 40.951 42.510 -0.734 0.000 2.229 210 c HN 0.747 nan 8.230 nan 0.000 0.486 211 I N 6.944 127.154 120.570 -0.600 0.000 2.312 211 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 211 I C -0.271 175.665 176.117 -0.302 0.000 1.008 211 I CA -0.269 60.783 61.300 -0.412 0.000 1.226 211 I CB 1.439 39.149 38.000 -0.484 0.000 1.371 211 I HN 0.342 nan 8.210 nan 0.000 0.468 212 V N 6.245 126.054 119.914 -0.175 0.000 2.398 212 V HA 0.446 4.566 4.120 -0.000 0.000 0.286 212 V C -0.014 176.047 176.094 -0.054 0.000 1.026 212 V CA -0.764 61.461 62.300 -0.126 0.000 0.868 212 V CB 1.548 33.285 31.823 -0.143 0.000 0.982 212 V HN 0.619 nan 8.190 nan 0.000 0.443 213 R N 3.039 123.523 120.500 -0.027 0.000 2.265 213 R HA 0.614 4.954 4.340 -0.000 0.000 0.328 213 R C -1.049 175.259 176.300 0.013 0.000 0.969 213 R CA -0.241 55.860 56.100 0.000 0.000 0.832 213 R CB 0.423 30.727 30.300 0.008 0.000 1.139 213 R HN 0.917 nan 8.270 nan 0.000 0.457 214 H N 0.654 119.668 119.070 -0.094 0.000 2.996 214 H HA 0.179 4.735 4.556 -0.000 0.000 0.368 214 H C 0.154 175.453 175.328 -0.047 0.000 1.185 214 H CA -0.567 55.415 56.048 -0.109 0.000 1.160 214 H CB 1.871 31.530 29.762 -0.171 0.000 1.820 214 H HN 0.755 nan 8.280 nan 0.000 0.547 215 E N 1.998 121.792 120.200 -0.676 0.000 2.209 215 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 215 E C -0.004 176.531 176.600 -0.108 0.000 0.993 215 E CA 1.195 57.395 56.400 -0.333 0.000 0.819 215 E CB 0.169 29.672 29.700 -0.329 0.000 0.745 215 E HN 0.510 nan 8.360 nan 0.000 0.477 216 N N 1.078 119.816 118.700 0.063 0.000 2.275 216 N HA 0.057 4.797 4.740 -0.000 0.000 0.236 216 N C -0.588 175.050 175.510 0.213 0.000 1.154 216 N CA -0.155 53.025 53.050 0.217 0.000 0.866 216 N CB 0.276 38.948 38.487 0.307 0.000 1.093 216 N HN 0.081 nan 8.380 nan 0.000 0.515 217 N N 1.741 120.546 118.700 0.174 0.000 2.344 217 N HA -0.011 4.729 4.740 -0.000 0.000 0.236 217 N C 0.543 176.096 175.510 0.072 0.000 1.279 217 N CA 0.393 53.505 53.050 0.103 0.000 0.882 217 N CB 0.870 39.395 38.487 0.063 0.000 1.110 217 N HN -0.045 nan 8.380 nan 0.000 0.436 218 K N 2.169 122.601 120.400 0.052 0.000 2.448 218 K HA -0.027 4.293 4.320 -0.000 0.000 0.278 218 K C 0.567 177.186 176.600 0.031 0.000 1.009 218 K CA 0.153 56.464 56.287 0.040 0.000 0.995 218 K CB 0.083 32.600 32.500 0.029 0.000 0.917 218 K HN 0.530 nan 8.250 nan 0.000 0.481 219 N N 0.906 119.624 118.700 0.029 0.000 2.936 219 N HA -0.203 4.537 4.740 -0.000 0.000 0.236 219 N C 0.690 176.213 175.510 0.022 0.000 0.930 219 N CA 1.335 54.399 53.050 0.022 0.000 0.966 219 N CB -1.137 37.360 38.487 0.017 0.000 1.090 219 N HN 0.957 nan 8.380 nan 0.000 0.592 220 G N -0.706 108.110 108.800 0.027 0.000 2.160 220 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.251 220 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.251 220 G C 0.109 175.019 174.900 0.017 0.000 1.008 220 G CA 1.090 46.203 45.100 0.022 0.000 0.724 220 G HN 1.275 nan 8.290 nan 0.000 0.514 221 V N -3.417 116.508 119.914 0.018 0.000 2.960 221 V HA 0.809 4.928 4.120 -0.000 0.000 0.315 221 V C 0.235 176.337 176.094 0.014 0.000 1.087 221 V CA -1.500 60.809 62.300 0.015 0.000 0.982 221 V CB 1.686 33.517 31.823 0.013 0.000 1.039 221 V HN 0.045 nan 8.190 nan 0.000 0.437 222 D N 1.724 122.132 120.400 0.013 0.000 2.506 222 D HA 0.139 4.779 4.640 -0.000 0.000 0.234 222 D C -0.056 176.240 176.300 -0.006 0.000 1.143 222 D CA 0.826 54.831 54.000 0.008 0.000 0.871 222 D CB 0.346 41.157 40.800 0.019 0.000 1.190 222 D HN 0.768 nan 8.370 nan 0.000 0.459 223 Q N 1.405 121.191 119.800 -0.023 0.000 2.296 223 Q HA 0.141 4.481 4.340 -0.000 0.000 0.257 223 Q C -0.833 175.130 176.000 -0.062 0.000 0.942 223 Q CA -0.420 55.361 55.803 -0.036 0.000 0.939 223 Q CB 0.820 29.533 28.738 -0.042 0.000 1.198 223 Q HN 0.424 nan 8.270 nan 0.000 0.429 224 E N 5.129 125.298 120.200 -0.052 0.000 2.073 224 E HA 0.264 4.614 4.350 -0.000 0.000 0.269 224 E C -1.011 175.552 176.600 -0.060 0.000 0.917 224 E CA -0.387 55.975 56.400 -0.064 0.000 0.757 224 E CB 0.636 30.313 29.700 -0.039 0.000 1.111 224 E HN 0.585 nan 8.360 nan 0.000 0.410 225 I N 6.188 126.712 120.570 -0.077 0.000 2.325 225 I HA 0.230 4.400 4.170 -0.000 0.000 0.291 225 I C 0.085 176.201 176.117 -0.000 0.000 1.019 225 I CA -0.545 60.721 61.300 -0.057 0.000 1.302 225 I CB 0.885 38.858 38.000 -0.044 0.000 1.401 225 I HN 0.443 nan 8.210 nan 0.000 0.485 226 I N 6.553 127.092 120.570 -0.052 0.000 2.337 226 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 226 I C -0.531 175.534 176.117 -0.087 0.000 1.046 226 I CA -0.040 61.252 61.300 -0.014 0.000 1.324 226 I CB 0.251 38.233 38.000 -0.030 0.000 1.409 226 I HN 0.384 nan 8.210 nan 0.000 0.494 227 F N 7.797 127.726 119.950 -0.035 0.000 2.361 227 F HA 0.405 4.932 4.527 -0.000 0.000 0.364 227 F C -1.879 173.930 175.800 0.015 0.000 1.120 227 F CA -2.050 55.926 58.000 -0.040 0.000 1.102 227 F CB 0.949 39.804 39.000 -0.242 0.000 1.183 227 F HN 0.249 nan 8.300 nan 0.000 0.476 228 P HA -0.079 nan 4.420 nan 0.000 0.270 228 P C -1.969 175.506 177.300 0.291 0.000 1.216 228 P CA -0.529 62.677 63.100 0.176 0.000 0.788 228 P CB 0.258 32.038 31.700 0.134 0.000 0.883 229 P HA 0.009 nan 4.420 nan 0.000 0.208 229 P C -0.850 176.610 177.300 0.267 0.000 1.100 229 P CA 0.341 63.597 63.100 0.260 0.000 0.673 229 P CB 0.356 32.147 31.700 0.152 0.000 0.690 230 I N 0.000 120.671 120.570 0.168 0.000 2.984 230 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 230 I CA 0.000 61.374 61.300 0.123 0.000 1.566 230 I CB 0.000 38.072 38.000 0.120 0.000 1.214 230 I HN 0.000 nan 8.210 nan 0.000 0.494