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 1og0_1_H DATA FIRST_RESID 18 DATA SEQUENCE GAEEDVRILG YDPLASPALL QVQIPATPTS LETAKRGRRE AIDIITGKDD DATA SEQUENCE RVLVIVGPCS IHDLEAAQEY ALRLKKLSDE LKGDLSIIMR AYLEKPXXXX DATA SEQUENCE XWKGLINDPD VNNTFNINKG LQSARQLFVN LTNIGLPIGS EMLDTISPQY DATA SEQUENCE LADLVSFGAI GARTTESQLH RELASGLSFP VGFKNGTDGT LNVAVDACQA DATA SEQUENCE AAHSHHFMSV TKHGVAAITT TKGNEHCFVI LRGGKKGTNY DAKSVAEAKA DATA SEQUENCE QLPAGSNGLM IDYSHGNSNK DFRNQPKVND VVCEQIANGE NAITGVMIES DATA SEQUENCE NINEGNQGIP AXXXAGLKYG VSITDACIGW ETTEDVLRKL AAAVRQRREV DATA SEQUENCE NK 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 18 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 18 G C 0.000 174.902 174.900 0.003 0.000 0.946 18 G CA 0.000 45.101 45.100 0.002 0.000 0.502 19 A N 1.837 124.659 122.820 0.004 0.000 2.409 19 A HA 0.625 4.944 4.320 -0.000 0.000 0.267 19 A C 0.499 178.088 177.584 0.007 0.000 1.127 19 A CA -0.214 51.826 52.037 0.005 0.000 0.795 19 A CB 0.569 19.573 19.000 0.006 0.000 1.061 19 A HN 0.730 nan 8.150 nan 0.000 0.502 20 E N 2.821 123.025 120.200 0.007 0.000 1.893 20 E HA 0.234 4.584 4.350 -0.000 0.000 0.269 20 E C -0.340 176.266 176.600 0.011 0.000 1.129 20 E CA 0.046 56.451 56.400 0.008 0.000 0.904 20 E CB 0.139 29.843 29.700 0.005 0.000 1.077 20 E HN 0.709 nan 8.360 nan 0.000 0.407 21 E N 2.872 123.081 120.200 0.016 0.000 2.312 21 E HA 0.164 4.514 4.350 -0.000 0.000 0.267 21 E C -0.933 175.686 176.600 0.031 0.000 0.894 21 E CA -0.718 55.696 56.400 0.023 0.000 0.773 21 E CB 1.069 30.785 29.700 0.027 0.000 1.241 21 E HN 0.383 nan 8.360 nan 0.000 0.432 22 D N 1.186 121.608 120.400 0.037 0.000 2.772 22 D HA -0.166 4.474 4.640 -0.000 0.000 0.233 22 D C 0.902 177.209 176.300 0.012 0.000 1.143 22 D CA 1.082 55.105 54.000 0.038 0.000 0.700 22 D CB -1.531 39.324 40.800 0.090 0.000 1.076 22 D HN 0.277 nan 8.370 nan 0.000 0.430 23 V N -2.753 117.163 119.914 0.002 0.000 2.871 23 V HA 0.000 4.120 4.120 -0.000 0.000 0.256 23 V C 1.697 177.779 176.094 -0.021 0.000 1.082 23 V CA 1.101 63.397 62.300 -0.007 0.000 1.105 23 V CB 0.016 31.836 31.823 -0.005 0.000 0.713 23 V HN 0.218 nan 8.190 nan 0.000 0.473 24 R N 0.114 120.597 120.500 -0.029 0.000 2.468 24 R HA 0.431 4.771 4.340 -0.000 0.000 0.280 24 R C -0.358 175.897 176.300 -0.076 0.000 0.963 24 R CA -0.251 55.822 56.100 -0.046 0.000 1.083 24 R CB 0.618 30.894 30.300 -0.040 0.000 1.200 24 R HN 0.362 nan 8.270 nan 0.000 0.541 25 I N 2.238 122.758 120.570 -0.083 0.000 2.307 25 I HA 0.084 4.254 4.170 -0.000 0.000 0.287 25 I C 1.371 177.403 176.117 -0.142 0.000 1.054 25 I CA -0.209 60.997 61.300 -0.155 0.000 1.218 25 I CB 1.234 39.123 38.000 -0.184 0.000 1.398 25 I HN 0.081 nan 8.210 nan 0.000 0.475 26 L N 5.270 126.402 121.223 -0.153 0.000 2.275 26 L HA 0.090 4.430 4.340 -0.000 0.000 0.215 26 L C 1.044 177.849 176.870 -0.109 0.000 1.119 26 L CA 0.438 55.209 54.840 -0.115 0.000 0.790 26 L CB -0.339 41.649 42.059 -0.117 0.000 0.919 26 L HN 0.828 nan 8.230 nan 0.000 0.443 27 G N -2.076 106.611 108.800 -0.188 0.000 2.352 27 G HA2 0.182 4.142 3.960 -0.000 0.000 0.305 27 G HA3 0.182 4.142 3.960 -0.000 0.000 0.305 27 G C -1.752 173.017 174.900 -0.218 0.000 1.537 27 G CA -0.923 44.108 45.100 -0.115 0.000 0.959 27 G HN -0.181 nan 8.290 nan 0.000 0.668 28 Y N 0.214 120.502 120.300 -0.020 0.000 2.453 28 Y HA 0.703 5.253 4.550 -0.000 0.000 0.326 28 Y C 0.252 176.146 175.900 -0.010 0.000 1.186 28 Y CA -0.589 57.502 58.100 -0.015 0.000 1.200 28 Y CB 1.902 40.358 38.460 -0.008 0.000 1.247 28 Y HN 0.387 nan 8.280 nan 0.000 0.482 29 D N 1.603 122.094 120.400 0.152 0.000 2.738 29 D HA 0.288 4.928 4.640 -0.000 0.000 0.237 29 D C -2.545 173.807 176.300 0.086 0.000 1.123 29 D CA -1.316 52.737 54.000 0.088 0.000 0.856 29 D CB 1.789 42.617 40.800 0.047 0.000 1.552 29 D HN 0.326 nan 8.370 nan 0.000 0.480 30 P HA 0.169 nan 4.420 nan 0.000 0.265 30 P C -0.863 176.474 177.300 0.061 0.000 1.193 30 P CA -0.435 62.699 63.100 0.057 0.000 0.765 30 P CB 0.889 32.616 31.700 0.044 0.000 0.823 31 L N 2.720 123.986 121.223 0.072 0.000 2.376 31 L HA 0.611 4.951 4.340 -0.000 0.000 0.275 31 L C -0.261 176.679 176.870 0.117 0.000 0.987 31 L CA -0.850 54.043 54.840 0.088 0.000 0.828 31 L CB 1.575 43.694 42.059 0.101 0.000 1.249 31 L HN 0.578 nan 8.230 nan 0.000 0.409 32 A N 3.418 126.313 122.820 0.125 0.000 2.540 32 A HA 0.446 4.766 4.320 -0.000 0.000 0.239 32 A C 0.604 178.308 177.584 0.200 0.000 1.061 32 A CA 0.527 52.646 52.037 0.138 0.000 0.758 32 A CB -0.311 18.767 19.000 0.131 0.000 0.991 32 A HN 0.993 nan 8.150 nan 0.000 0.502 33 S N 2.761 118.513 115.700 0.087 0.000 2.600 33 S HA 0.339 4.809 4.470 -0.000 0.000 0.265 33 S C -1.855 172.588 174.600 -0.263 0.000 1.325 33 S CA -0.632 57.548 58.200 -0.034 0.000 1.002 33 S CB 0.442 63.622 63.200 -0.033 0.000 0.921 33 S HN 0.448 nan 8.310 nan 0.000 0.554 34 P HA -0.060 nan 4.420 nan 0.000 0.214 34 P C 1.737 178.811 177.300 -0.376 0.000 1.163 34 P CA 2.064 64.645 63.100 -0.866 0.000 0.883 34 P CB -0.339 30.885 31.700 -0.794 0.000 0.788 35 A N -0.638 121.983 122.820 -0.332 0.000 1.892 35 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 35 A C 2.189 179.686 177.584 -0.145 0.000 1.188 35 A CA 1.893 53.766 52.037 -0.272 0.000 0.631 35 A CB -1.776 16.936 19.000 -0.480 0.000 0.822 35 A HN 0.169 nan 8.150 nan 0.000 0.447 36 L N -0.836 120.328 121.223 -0.100 0.000 2.017 36 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 36 L C 2.217 179.083 176.870 -0.005 0.000 1.073 36 L CA 1.612 56.439 54.840 -0.022 0.000 0.745 36 L CB -0.483 41.585 42.059 0.016 0.000 0.894 36 L HN 0.335 nan 8.230 nan 0.000 0.432 37 L N -0.406 120.819 121.223 0.004 0.000 2.046 37 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 37 L C 2.491 179.374 176.870 0.022 0.000 1.077 37 L CA 1.805 56.678 54.840 0.054 0.000 0.747 37 L CB -1.001 41.161 42.059 0.173 0.000 0.896 37 L HN 0.533 nan 8.230 nan 0.000 0.432 38 Q N -1.555 118.232 119.800 -0.021 0.000 2.364 38 Q HA -0.133 4.207 4.340 -0.000 0.000 0.209 38 Q C 2.062 178.058 176.000 -0.008 0.000 0.977 38 Q CA 0.889 56.682 55.803 -0.017 0.000 0.885 38 Q CB 0.213 28.921 28.738 -0.050 0.000 0.941 38 Q HN 0.387 nan 8.270 nan 0.000 0.464 39 V N 0.003 119.912 119.914 -0.009 0.000 2.575 39 V HA -0.166 3.954 4.120 -0.000 0.000 0.242 39 V C 1.950 178.051 176.094 0.011 0.000 1.045 39 V CA 1.153 63.453 62.300 -0.000 0.000 1.065 39 V CB -0.235 31.587 31.823 -0.001 0.000 0.717 39 V HN 0.295 nan 8.190 nan 0.000 0.467 40 Q N 0.052 119.861 119.800 0.015 0.000 2.061 40 Q HA -0.053 4.287 4.340 -0.000 0.000 0.204 40 Q C 0.628 176.640 176.000 0.021 0.000 0.984 40 Q CA 1.369 57.184 55.803 0.020 0.000 0.846 40 Q CB 0.019 28.773 28.738 0.027 0.000 0.902 40 Q HN 0.502 nan 8.270 nan 0.000 0.421 41 I N 2.386 122.971 120.570 0.024 0.000 2.557 41 I HA 0.246 4.416 4.170 -0.000 0.000 0.277 41 I C -2.270 173.864 176.117 0.029 0.000 1.106 41 I CA -2.110 59.206 61.300 0.027 0.000 1.180 41 I CB 0.951 38.968 38.000 0.029 0.000 1.392 41 I HN -0.042 nan 8.210 nan 0.000 0.506 42 P HA 0.166 nan 4.420 nan 0.000 0.274 42 P C -0.469 176.851 177.300 0.034 0.000 1.231 42 P CA -0.262 62.853 63.100 0.025 0.000 0.790 42 P CB 1.449 33.161 31.700 0.020 0.000 0.951 43 A N 2.221 125.063 122.820 0.036 0.000 2.289 43 A HA 0.486 4.806 4.320 -0.000 0.000 0.298 43 A C 0.865 178.470 177.584 0.036 0.000 1.208 43 A CA -0.322 51.742 52.037 0.045 0.000 0.845 43 A CB -0.422 18.610 19.000 0.052 0.000 1.125 43 A HN 0.639 nan 8.150 nan 0.000 0.517 44 T N 1.110 115.685 114.554 0.036 0.000 2.856 44 T HA 0.272 4.622 4.350 -0.000 0.000 0.306 44 T C -1.716 173.002 174.700 0.029 0.000 1.062 44 T CA -0.872 61.245 62.100 0.029 0.000 1.083 44 T CB 0.404 69.288 68.868 0.027 0.000 0.984 44 T HN 0.330 nan 8.240 nan 0.000 0.542 45 P HA -0.063 nan 4.420 nan 0.000 0.218 45 P C 1.614 178.929 177.300 0.025 0.000 1.148 45 P CA 1.076 64.191 63.100 0.024 0.000 0.822 45 P CB -0.186 31.526 31.700 0.019 0.000 0.784 46 T N -1.060 113.508 114.554 0.023 0.000 2.674 46 T HA -0.119 4.231 4.350 -0.000 0.000 0.265 46 T C 1.993 176.709 174.700 0.026 0.000 1.039 46 T CA 1.761 63.875 62.100 0.022 0.000 1.150 46 T CB -0.986 67.894 68.868 0.020 0.000 0.864 46 T HN 0.082 nan 8.240 nan 0.000 0.427 47 S N 1.428 117.147 115.700 0.031 0.000 2.365 47 S HA -0.053 4.417 4.470 -0.000 0.000 0.225 47 S C 2.030 176.654 174.600 0.040 0.000 1.039 47 S CA 1.097 59.320 58.200 0.037 0.000 1.033 47 S CB -0.569 62.660 63.200 0.049 0.000 0.887 47 S HN 0.364 nan 8.310 nan 0.000 0.447 48 L N 0.792 122.040 121.223 0.041 0.000 2.141 48 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 48 L C 2.658 179.552 176.870 0.041 0.000 1.094 48 L CA 1.108 55.974 54.840 0.045 0.000 0.763 48 L CB -0.452 41.632 42.059 0.042 0.000 0.908 48 L HN 0.254 nan 8.230 nan 0.000 0.437 49 E N 0.169 120.389 120.200 0.034 0.000 2.076 49 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 49 E C 2.059 178.677 176.600 0.030 0.000 0.979 49 E CA 1.553 57.972 56.400 0.031 0.000 0.807 49 E CB -0.170 29.545 29.700 0.025 0.000 0.761 49 E HN 0.216 nan 8.360 nan 0.000 0.454 50 T N 0.547 115.116 114.554 0.026 0.000 2.684 50 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 50 T C 1.804 176.517 174.700 0.021 0.000 1.036 50 T CA 1.779 63.891 62.100 0.020 0.000 1.148 50 T CB -0.558 68.319 68.868 0.015 0.000 0.863 50 T HN 0.339 nan 8.240 nan 0.000 0.436 51 A N 1.678 124.514 122.820 0.027 0.000 1.902 51 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 51 A C 2.264 179.882 177.584 0.055 0.000 1.181 51 A CA 1.652 53.708 52.037 0.032 0.000 0.623 51 A CB -0.427 18.601 19.000 0.046 0.000 0.818 51 A HN 0.486 nan 8.150 nan 0.000 0.443 52 K N -0.901 119.535 120.400 0.060 0.000 2.057 52 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 52 K C 2.381 179.016 176.600 0.058 0.000 1.050 52 K CA 1.352 57.681 56.287 0.069 0.000 0.935 52 K CB -0.171 32.365 32.500 0.059 0.000 0.715 52 K HN 0.468 nan 8.250 nan 0.000 0.439 53 R N 0.774 121.299 120.500 0.041 0.000 2.073 53 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 53 R C 2.385 178.703 176.300 0.030 0.000 1.134 53 R CA 1.789 57.907 56.100 0.031 0.000 0.952 53 R CB -0.595 29.718 30.300 0.021 0.000 0.850 53 R HN 0.300 nan 8.270 nan 0.000 0.433 54 G N 0.684 109.502 108.800 0.030 0.000 2.469 54 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.219 54 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.219 54 G C 1.401 176.331 174.900 0.050 0.000 1.150 54 G CA 0.931 46.048 45.100 0.028 0.000 0.763 54 G HN 0.359 nan 8.290 nan 0.000 0.561 55 R N -0.135 120.414 120.500 0.081 0.000 2.075 55 R HA 0.048 4.388 4.340 -0.000 0.000 0.232 55 R C 2.801 179.147 176.300 0.077 0.000 1.126 55 R CA 0.998 57.173 56.100 0.125 0.000 0.963 55 R CB -0.311 30.098 30.300 0.181 0.000 0.858 55 R HN 0.271 nan 8.270 nan 0.000 0.435 56 R N 0.968 121.501 120.500 0.055 0.000 2.070 56 R HA -0.145 4.195 4.340 -0.000 0.000 0.233 56 R C 2.218 178.515 176.300 -0.005 0.000 1.137 56 R CA 1.647 57.763 56.100 0.027 0.000 0.945 56 R CB -0.215 30.102 30.300 0.028 0.000 0.845 56 R HN 0.365 nan 8.270 nan 0.000 0.430 57 E N 0.319 120.516 120.200 -0.005 0.000 2.058 57 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 57 E C 2.059 178.629 176.600 -0.050 0.000 0.997 57 E CA 1.223 57.607 56.400 -0.026 0.000 0.801 57 E CB -0.138 29.549 29.700 -0.021 0.000 0.746 57 E HN 0.362 nan 8.360 nan 0.000 0.450 58 A N 1.262 124.060 122.820 -0.037 0.000 1.883 58 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 58 A C 2.190 179.711 177.584 -0.105 0.000 1.186 58 A CA 1.222 53.220 52.037 -0.064 0.000 0.624 58 A CB -0.660 18.351 19.000 0.018 0.000 0.822 58 A HN 0.152 nan 8.150 nan 0.000 0.444 59 I N -0.081 120.424 120.570 -0.107 0.000 2.163 59 I HA -0.259 3.911 4.170 -0.000 0.000 0.243 59 I C 1.904 177.906 176.117 -0.192 0.000 1.085 59 I CA 1.611 62.760 61.300 -0.251 0.000 1.347 59 I CB -0.554 37.260 38.000 -0.310 0.000 1.044 59 I HN 0.282 nan 8.210 nan 0.000 0.408 60 D N 0.973 121.304 120.400 -0.115 0.000 2.117 60 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 60 D C 2.263 178.510 176.300 -0.088 0.000 0.987 60 D CA 1.382 55.333 54.000 -0.081 0.000 0.829 60 D CB -0.164 40.605 40.800 -0.051 0.000 0.961 60 D HN 0.362 nan 8.370 nan 0.000 0.460 61 I N 1.290 121.797 120.570 -0.106 0.000 2.202 61 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 61 I C 2.507 178.536 176.117 -0.145 0.000 1.091 61 I CA 0.801 62.030 61.300 -0.118 0.000 1.368 61 I CB -0.303 37.615 38.000 -0.136 0.000 1.058 61 I HN 0.012 nan 8.210 nan 0.000 0.410 62 I N -0.997 119.455 120.570 -0.195 0.000 3.001 62 I HA -0.117 4.053 4.170 -0.000 0.000 0.268 62 I C 1.997 178.053 176.117 -0.102 0.000 1.267 62 I CA 1.406 62.577 61.300 -0.215 0.000 1.472 62 I CB -0.587 37.212 38.000 -0.335 0.000 1.089 62 I HN 0.188 nan 8.210 nan 0.000 0.468 63 T N -2.846 111.658 114.554 -0.082 0.000 3.069 63 T HA 0.505 4.855 4.350 -0.000 0.000 0.252 63 T C 1.503 176.191 174.700 -0.020 0.000 1.053 63 T CA 0.303 62.386 62.100 -0.029 0.000 0.964 63 T CB 0.522 69.376 68.868 -0.025 0.000 1.005 63 T HN 0.649 nan 8.240 nan 0.000 0.532 64 G N 1.885 110.663 108.800 -0.037 0.000 2.194 64 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.236 64 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.236 64 G C 0.858 175.744 174.900 -0.023 0.000 0.987 64 G CA 0.271 45.356 45.100 -0.025 0.000 0.635 64 G HN 0.528 nan 8.290 nan 0.000 0.520 65 K N -0.004 120.379 120.400 -0.027 0.000 2.365 65 K HA 0.111 4.431 4.320 -0.000 0.000 0.199 65 K C 0.352 176.937 176.600 -0.025 0.000 1.045 65 K CA 1.014 57.289 56.287 -0.021 0.000 0.962 65 K CB 0.127 32.616 32.500 -0.019 0.000 0.759 65 K HN 0.396 nan 8.250 nan 0.000 0.469 66 D N 0.111 120.490 120.400 -0.035 0.000 2.780 66 D HA 0.020 4.660 4.640 -0.000 0.000 0.242 66 D C -0.635 175.642 176.300 -0.038 0.000 1.135 66 D CA -0.757 53.222 54.000 -0.035 0.000 0.859 66 D CB 1.521 42.296 40.800 -0.041 0.000 1.530 66 D HN -0.024 nan 8.370 nan 0.000 0.493 67 D N 1.606 121.988 120.400 -0.030 0.000 2.328 67 D HA 0.033 4.673 4.640 -0.000 0.000 0.226 67 D C 0.412 176.691 176.300 -0.034 0.000 1.066 67 D CA 0.044 54.026 54.000 -0.029 0.000 0.861 67 D CB 0.062 40.850 40.800 -0.020 0.000 0.912 67 D HN 0.097 nan 8.370 nan 0.000 0.521 68 R N -0.231 120.245 120.500 -0.040 0.000 2.652 68 R HA 0.517 4.857 4.340 -0.000 0.000 0.271 68 R C -0.528 175.736 176.300 -0.060 0.000 1.129 68 R CA -0.715 55.358 56.100 -0.044 0.000 1.200 68 R CB 1.138 31.412 30.300 -0.044 0.000 1.146 68 R HN -0.053 nan 8.270 nan 0.000 0.581 69 V N 2.574 122.450 119.914 -0.063 0.000 2.398 69 V HA 0.148 4.268 4.120 -0.000 0.000 0.286 69 V C -0.424 175.606 176.094 -0.105 0.000 1.026 69 V CA -0.794 61.457 62.300 -0.082 0.000 0.868 69 V CB 1.492 33.277 31.823 -0.063 0.000 0.982 69 V HN 0.426 nan 8.190 nan 0.000 0.443 70 L N 7.388 128.522 121.223 -0.148 0.000 2.418 70 L HA 0.406 4.746 4.340 -0.000 0.000 0.274 70 L C -0.282 176.476 176.870 -0.186 0.000 1.135 70 L CA 0.722 55.455 54.840 -0.178 0.000 0.870 70 L CB 0.951 42.857 42.059 -0.255 0.000 1.154 70 L HN 0.446 nan 8.230 nan 0.000 0.462 71 V N 7.123 126.942 119.914 -0.157 0.000 2.407 71 V HA 0.384 4.504 4.120 -0.000 0.000 0.291 71 V C -0.119 175.888 176.094 -0.145 0.000 1.018 71 V CA -0.597 61.608 62.300 -0.158 0.000 0.842 71 V CB 1.501 33.256 31.823 -0.112 0.000 0.996 71 V HN 0.503 nan 8.190 nan 0.000 0.426 72 I N 6.060 126.524 120.570 -0.178 0.000 2.310 72 I HA 0.415 4.584 4.170 -0.000 0.000 0.287 72 I C -0.095 175.979 176.117 -0.072 0.000 1.073 72 I CA -0.132 61.099 61.300 -0.114 0.000 1.216 72 I CB 1.042 38.954 38.000 -0.146 0.000 1.415 72 I HN 0.366 nan 8.210 nan 0.000 0.480 73 V N 5.617 125.521 119.914 -0.016 0.000 2.769 73 V HA 1.038 5.157 4.120 -0.000 0.000 0.312 73 V C 0.016 176.158 176.094 0.080 0.000 1.061 73 V CA 0.159 62.469 62.300 0.017 0.000 0.931 73 V CB 1.887 33.742 31.823 0.054 0.000 1.010 73 V HN 0.965 nan 8.190 nan 0.000 0.433 74 G N 5.021 113.836 108.800 0.024 0.000 2.359 74 G HA2 0.259 4.219 3.960 -0.000 0.000 0.293 74 G HA3 0.259 4.219 3.960 -0.000 0.000 0.293 74 G C -3.509 171.231 174.900 -0.266 0.000 1.300 74 G CA -0.594 44.418 45.100 -0.148 0.000 0.888 74 G HN 0.674 nan 8.290 nan 0.000 0.541 75 P HA 0.169 nan 4.420 nan 0.000 0.269 75 P C 1.244 178.446 177.300 -0.164 0.000 1.211 75 P CA 0.096 63.039 63.100 -0.262 0.000 0.781 75 P CB 0.811 32.359 31.700 -0.253 0.000 0.877 76 C N 1.294 120.534 119.300 -0.100 0.000 2.446 76 C HA 0.003 4.463 4.460 -0.000 0.000 0.277 76 C C 0.845 175.861 174.990 0.042 0.000 1.275 76 C CA 1.665 60.649 59.018 -0.056 0.000 1.727 76 C CB -1.406 26.342 27.740 0.013 0.000 2.010 76 C HN 0.744 nan 8.230 nan 0.000 0.486 77 S N -0.082 115.695 115.700 0.129 0.000 2.537 77 S HA 0.638 5.108 4.470 -0.000 0.000 0.271 77 S C -1.263 173.512 174.600 0.292 0.000 1.148 77 S CA -0.775 57.594 58.200 0.282 0.000 0.868 77 S CB 0.913 64.374 63.200 0.433 0.000 1.115 77 S HN 0.195 nan 8.310 nan 0.000 0.461 78 I N 4.272 125.033 120.570 0.319 0.000 2.331 78 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 78 I C 0.994 177.315 176.117 0.340 0.000 0.998 78 I CA -0.329 61.101 61.300 0.217 0.000 1.267 78 I CB 0.723 38.812 38.000 0.148 0.000 1.386 78 I HN 1.092 nan 8.210 nan 0.000 0.476 79 H N 2.618 121.687 119.070 -0.001 0.000 3.233 79 H HA 0.301 4.857 4.556 -0.000 0.000 0.263 79 H C -0.775 174.485 175.328 -0.113 0.000 1.168 79 H CA -0.259 55.700 56.048 -0.148 0.000 1.159 79 H CB 1.240 30.512 29.762 -0.818 0.000 1.593 79 H HN 0.510 nan 8.280 nan 0.000 0.580 80 D N 1.322 121.368 120.400 -0.590 0.000 2.476 80 D HA 0.146 4.786 4.640 -0.000 0.000 0.251 80 D C 0.509 176.690 176.300 -0.198 0.000 1.291 80 D CA -0.531 53.216 54.000 -0.422 0.000 0.939 80 D CB 1.716 42.148 40.800 -0.612 0.000 1.221 80 D HN 0.003 nan 8.370 nan 0.000 0.567 81 L N 3.290 124.464 121.223 -0.081 0.000 2.201 81 L HA -0.062 4.277 4.340 -0.000 0.000 0.212 81 L C 1.968 178.833 176.870 -0.008 0.000 1.105 81 L CA 1.401 56.228 54.840 -0.022 0.000 0.775 81 L CB -0.220 41.845 42.059 0.010 0.000 0.913 81 L HN 0.391 nan 8.230 nan 0.000 0.440 82 E N -0.425 119.775 120.200 0.001 0.000 2.028 82 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 82 E C 2.380 179.030 176.600 0.083 0.000 0.984 82 E CA 1.293 57.723 56.400 0.051 0.000 0.800 82 E CB -0.687 29.061 29.700 0.080 0.000 0.758 82 E HN 0.356 nan 8.360 nan 0.000 0.448 83 A N 1.078 123.930 122.820 0.053 0.000 1.940 83 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 83 A C 2.342 179.870 177.584 -0.093 0.000 1.176 83 A CA 2.072 54.041 52.037 -0.112 0.000 0.631 83 A CB -0.866 17.825 19.000 -0.516 0.000 0.814 83 A HN 0.266 nan 8.150 nan 0.000 0.446 84 A N -1.355 121.413 122.820 -0.088 0.000 1.969 84 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 84 A C 2.114 179.715 177.584 0.029 0.000 1.169 84 A CA 1.962 53.971 52.037 -0.047 0.000 0.635 84 A CB -0.368 18.607 19.000 -0.042 0.000 0.810 84 A HN 0.513 nan 8.150 nan 0.000 0.445 85 Q N -0.058 119.758 119.800 0.026 0.000 2.123 85 Q HA -0.099 4.241 4.340 -0.000 0.000 0.199 85 Q C 1.920 177.930 176.000 0.016 0.000 0.966 85 Q CA 1.902 57.723 55.803 0.029 0.000 0.845 85 Q CB -0.284 28.469 28.738 0.025 0.000 0.907 85 Q HN 0.759 nan 8.270 nan 0.000 0.439 86 E N -1.302 118.914 120.200 0.026 0.000 2.051 86 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 86 E C 1.708 178.244 176.600 -0.107 0.000 0.991 86 E CA 1.120 57.510 56.400 -0.016 0.000 0.799 86 E CB -0.275 29.462 29.700 0.060 0.000 0.748 86 E HN 0.501 nan 8.360 nan 0.000 0.449 87 Y N 0.788 120.968 120.300 -0.201 0.000 2.128 87 Y HA -0.235 4.315 4.550 -0.000 0.000 0.284 87 Y C 2.059 177.804 175.900 -0.259 0.000 1.154 87 Y CA 1.817 59.741 58.100 -0.295 0.000 1.149 87 Y CB -0.585 37.760 38.460 -0.191 0.000 0.976 87 Y HN 0.135 nan 8.280 nan 0.000 0.505 88 A N 0.289 123.164 122.820 0.092 0.000 1.908 88 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 88 A C 2.161 179.695 177.584 -0.084 0.000 1.181 88 A CA 1.832 53.897 52.037 0.048 0.000 0.627 88 A CB -1.059 17.977 19.000 0.060 0.000 0.818 88 A HN 0.470 nan 8.150 nan 0.000 0.445 89 L N -0.284 120.870 121.223 -0.115 0.000 2.012 89 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 89 L C 2.667 179.415 176.870 -0.202 0.000 1.073 89 L CA 1.995 56.760 54.840 -0.125 0.000 0.748 89 L CB -1.484 40.511 42.059 -0.108 0.000 0.891 89 L HN 0.452 nan 8.230 nan 0.000 0.431 90 R N -0.710 119.544 120.500 -0.409 0.000 2.080 90 R HA -0.206 4.134 4.340 -0.000 0.000 0.236 90 R C 2.129 178.225 176.300 -0.340 0.000 1.137 90 R CA 1.238 56.983 56.100 -0.593 0.000 0.943 90 R CB -0.705 28.708 30.300 -1.479 0.000 0.846 90 R HN 0.180 nan 8.270 nan 0.000 0.431 91 L N 1.617 122.589 121.223 -0.417 0.000 2.131 91 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 91 L C 2.150 179.058 176.870 0.063 0.000 1.092 91 L CA 1.792 56.662 54.840 0.050 0.000 0.759 91 L CB -0.348 41.715 42.059 0.006 0.000 0.903 91 L HN -0.069 nan 8.230 nan 0.000 0.435 92 K N 0.097 120.491 120.400 -0.010 0.000 2.057 92 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 92 K C 2.175 178.787 176.600 0.019 0.000 1.050 92 K CA 1.696 57.988 56.287 0.008 0.000 0.935 92 K CB -0.259 32.235 32.500 -0.010 0.000 0.715 92 K HN 0.339 nan 8.250 nan 0.000 0.439 93 K N -0.019 120.390 120.400 0.016 0.000 1.973 93 K HA -0.147 4.173 4.320 -0.000 0.000 0.212 93 K C 2.006 178.639 176.600 0.056 0.000 1.047 93 K CA 1.597 57.902 56.287 0.030 0.000 0.937 93 K CB -0.484 32.034 32.500 0.029 0.000 0.721 93 K HN 0.150 nan 8.250 nan 0.000 0.440 94 L N 1.356 122.644 121.223 0.108 0.000 2.051 94 L HA -0.237 4.103 4.340 -0.000 0.000 0.214 94 L C 2.343 179.243 176.870 0.051 0.000 1.076 94 L CA 2.130 57.027 54.840 0.096 0.000 0.758 94 L CB -1.010 41.142 42.059 0.155 0.000 0.890 94 L HN 0.273 nan 8.230 nan 0.000 0.433 95 S N -1.137 114.597 115.700 0.056 0.000 2.383 95 S HA -0.216 4.254 4.470 -0.000 0.000 0.229 95 S C 1.739 176.348 174.600 0.016 0.000 1.030 95 S CA 1.649 59.867 58.200 0.031 0.000 1.002 95 S CB -0.424 62.795 63.200 0.033 0.000 0.829 95 S HN 0.621 nan 8.310 nan 0.000 0.467 96 D N 0.587 120.997 120.400 0.018 0.000 2.149 96 D HA -0.067 4.573 4.640 -0.000 0.000 0.201 96 D C 1.945 178.250 176.300 0.008 0.000 0.972 96 D CA 0.817 54.824 54.000 0.011 0.000 0.835 96 D CB -0.396 40.410 40.800 0.011 0.000 0.966 96 D HN 0.631 nan 8.370 nan 0.000 0.476 97 E N 0.265 120.472 120.200 0.011 0.000 2.160 97 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 97 E C 1.486 178.084 176.600 -0.002 0.000 0.991 97 E CA 0.723 57.126 56.400 0.006 0.000 0.810 97 E CB 0.132 29.838 29.700 0.010 0.000 0.742 97 E HN 0.256 nan 8.360 nan 0.000 0.466 98 L N 0.238 121.459 121.223 -0.004 0.000 2.808 98 L HA 0.184 4.524 4.340 -0.000 0.000 0.246 98 L C 1.701 178.564 176.870 -0.012 0.000 1.153 98 L CA -0.171 54.662 54.840 -0.011 0.000 0.956 98 L CB 0.125 42.172 42.059 -0.019 0.000 1.270 98 L HN -0.035 nan 8.230 nan 0.000 0.528 99 K N 1.065 121.461 120.400 -0.007 0.000 2.589 99 K HA -0.082 4.238 4.320 -0.000 0.000 0.195 99 K C 1.492 178.085 176.600 -0.012 0.000 1.042 99 K CA 1.303 57.584 56.287 -0.009 0.000 0.940 99 K CB -0.261 32.236 32.500 -0.004 0.000 0.776 99 K HN 0.272 nan 8.250 nan 0.000 0.487 100 G N 0.428 109.221 108.800 -0.012 0.000 2.796 100 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.210 100 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.210 100 G C 0.668 175.558 174.900 -0.016 0.000 1.146 100 G CA 0.174 45.266 45.100 -0.013 0.000 0.779 100 G HN 0.348 nan 8.290 nan 0.000 0.535 101 D N -0.508 119.880 120.400 -0.019 0.000 2.461 101 D HA 0.181 4.821 4.640 -0.000 0.000 0.266 101 D C 0.627 176.910 176.300 -0.030 0.000 1.085 101 D CA 0.112 54.098 54.000 -0.023 0.000 0.887 101 D CB 0.960 41.748 40.800 -0.021 0.000 1.309 101 D HN 0.189 nan 8.370 nan 0.000 0.498 102 L N 0.732 121.937 121.223 -0.030 0.000 2.365 102 L HA 0.417 4.757 4.340 -0.000 0.000 0.273 102 L C -0.140 176.708 176.870 -0.037 0.000 1.000 102 L CA -0.688 54.129 54.840 -0.039 0.000 0.819 102 L CB 2.517 44.553 42.059 -0.038 0.000 1.284 102 L HN -0.217 nan 8.230 nan 0.000 0.418 103 S N 3.842 119.513 115.700 -0.049 0.000 2.420 103 S HA 0.614 5.084 4.470 -0.000 0.000 0.313 103 S C -0.450 174.120 174.600 -0.050 0.000 1.079 103 S CA -0.492 57.680 58.200 -0.045 0.000 1.104 103 S CB 0.064 63.231 63.200 -0.056 0.000 0.969 103 S HN 0.419 nan 8.310 nan 0.000 0.471 104 I N 5.603 126.156 120.570 -0.029 0.000 2.437 104 I HA 0.515 4.685 4.170 -0.000 0.000 0.298 104 I C -0.342 175.770 176.117 -0.009 0.000 0.984 104 I CA -0.760 60.529 61.300 -0.020 0.000 1.214 104 I CB 1.608 39.612 38.000 0.007 0.000 1.365 104 I HN 0.505 nan 8.210 nan 0.000 0.469 105 I N 5.737 126.302 120.570 -0.008 0.000 2.533 105 I HA 0.351 4.521 4.170 -0.000 0.000 0.290 105 I C -0.354 175.787 176.117 0.040 0.000 1.056 105 I CA -0.582 60.724 61.300 0.010 0.000 1.057 105 I CB 2.204 40.208 38.000 0.005 0.000 1.240 105 I HN 0.564 nan 8.210 nan 0.000 0.423 106 M N 5.365 124.995 119.600 0.050 0.000 2.235 106 M HA 0.386 4.866 4.480 -0.000 0.000 0.351 106 M C -0.219 176.121 176.300 0.066 0.000 1.178 106 M CA -0.192 55.156 55.300 0.081 0.000 1.143 106 M CB 0.768 33.425 32.600 0.095 0.000 1.530 106 M HN 0.490 nan 8.290 nan 0.000 0.461 107 R N 3.306 123.843 120.500 0.063 0.000 2.296 107 R HA 0.356 4.696 4.340 -0.000 0.000 0.323 107 R C -0.712 175.652 176.300 0.107 0.000 1.067 107 R CA -0.051 56.106 56.100 0.094 0.000 0.946 107 R CB 0.445 30.688 30.300 -0.096 0.000 0.991 107 R HN 0.731 nan 8.270 nan 0.000 0.448 108 A N 4.903 127.846 122.820 0.204 0.000 3.165 108 A HA 0.240 4.560 4.320 -0.000 0.000 0.331 108 A C -1.163 176.619 177.584 0.329 0.000 1.034 108 A CA -0.539 51.584 52.037 0.143 0.000 0.906 108 A CB 0.231 19.137 19.000 -0.156 0.000 1.054 108 A HN 0.555 nan 8.150 nan 0.000 0.484 109 Y N 1.023 121.372 120.300 0.081 0.000 2.316 109 Y HA 0.235 4.785 4.550 -0.000 0.000 0.331 109 Y C 1.216 177.192 175.900 0.127 0.000 1.083 109 Y CA -1.001 57.159 58.100 0.101 0.000 1.206 109 Y CB 0.893 39.400 38.460 0.078 0.000 1.195 109 Y HN 0.363 nan 8.280 nan 0.000 0.497 110 L N 1.626 122.954 121.223 0.175 0.000 2.240 110 L HA 0.013 4.353 4.340 -0.000 0.000 0.211 110 L C 0.611 177.453 176.870 -0.047 0.000 1.106 110 L CA 1.182 56.070 54.840 0.079 0.000 0.793 110 L CB -0.946 41.099 42.059 -0.023 0.000 0.927 110 L HN 0.764 nan 8.230 nan 0.000 0.446 111 E N -1.991 118.196 120.200 -0.023 0.000 2.412 111 E HA 0.572 4.922 4.350 -0.000 0.000 0.279 111 E C -0.693 175.930 176.600 0.037 0.000 0.984 111 E CA -0.806 55.517 56.400 -0.129 0.000 0.788 111 E CB 1.321 30.861 29.700 -0.268 0.000 1.277 111 E HN -0.129 nan 8.360 nan 0.000 0.455 112 K N 1.690 122.107 120.400 0.027 0.000 2.118 112 K HA 0.496 4.815 4.320 -0.000 0.000 0.267 112 K C -2.063 174.547 176.600 0.016 0.000 0.991 112 K CA -1.261 55.075 56.287 0.081 0.000 0.916 112 K CB -0.361 32.208 32.500 0.115 0.000 1.041 112 K HN 0.569 nan 8.250 nan 0.000 0.455 120 K N 3.042 123.212 120.400 -0.383 0.000 2.209 120 K HA 0.470 4.790 4.320 -0.000 0.000 0.204 120 K C 1.240 177.372 176.600 -0.780 0.000 1.048 120 K CA 2.170 58.173 56.287 -0.474 0.000 0.940 120 K CB -0.699 31.551 32.500 -0.417 0.000 0.729 120 K HN 1.873 nan 8.250 nan 0.000 0.451 121 G N -2.151 105.681 108.800 -1.614 0.000 2.346 121 G HA2 0.184 4.144 3.960 -0.000 0.000 0.294 121 G HA3 0.184 4.144 3.960 -0.000 0.000 0.294 121 G C 0.106 174.340 174.900 -1.111 0.000 1.294 121 G CA -0.054 44.062 45.100 -1.640 0.000 0.962 121 G HN 0.698 nan 8.290 nan 0.000 0.508 122 L N 0.228 121.187 121.223 -0.441 0.000 2.202 122 L HA 0.465 4.805 4.340 -0.000 0.000 0.205 122 L C 2.694 179.527 176.870 -0.063 0.000 1.083 122 L CA 1.307 56.167 54.840 0.033 0.000 0.790 122 L CB -0.429 41.723 42.059 0.155 0.000 0.942 122 L HN 0.625 nan 8.230 nan 0.000 0.452 123 I N -0.229 120.252 120.570 -0.148 0.000 2.202 123 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 123 I C 1.907 177.951 176.117 -0.123 0.000 1.091 123 I CA 1.448 62.662 61.300 -0.143 0.000 1.368 123 I CB -0.395 37.504 38.000 -0.168 0.000 1.058 123 I HN 0.340 nan 8.210 nan 0.000 0.410 124 N N 0.367 118.967 118.700 -0.165 0.000 2.062 124 N HA -0.158 4.582 4.740 -0.000 0.000 0.191 124 N C 0.635 176.026 175.510 -0.198 0.000 1.042 124 N CA 1.229 54.193 53.050 -0.143 0.000 0.845 124 N CB 0.020 38.386 38.487 -0.201 0.000 1.024 124 N HN 0.171 nan 8.380 nan 0.000 0.424 125 D N -0.254 120.000 120.400 -0.243 0.000 2.517 125 D HA 0.196 4.836 4.640 -0.000 0.000 0.301 125 D C -2.031 174.353 176.300 0.140 0.000 1.202 125 D CA -2.155 51.770 54.000 -0.125 0.000 0.910 125 D CB 0.873 41.540 40.800 -0.221 0.000 1.021 125 D HN 0.075 nan 8.370 nan 0.000 0.499 126 P HA -0.101 nan 4.420 nan 0.000 0.220 126 P C 0.487 177.865 177.300 0.130 0.000 1.148 126 P CA 0.850 64.043 63.100 0.155 0.000 0.803 126 P CB 0.467 32.210 31.700 0.071 0.000 0.782 127 D N 0.172 120.621 120.400 0.081 0.000 2.310 127 D HA -0.029 4.611 4.640 -0.000 0.000 0.212 127 D C 0.573 176.902 176.300 0.047 0.000 0.965 127 D CA 0.511 54.541 54.000 0.051 0.000 0.879 127 D CB -0.178 40.642 40.800 0.034 0.000 0.921 127 D HN -0.042 nan 8.370 nan 0.000 0.510 128 V N 2.221 122.191 119.914 0.095 0.000 6.016 128 V HA -0.270 3.850 4.120 -0.000 0.000 0.265 128 V C -0.159 175.936 176.094 0.002 0.000 0.621 128 V CA 1.050 63.374 62.300 0.039 0.000 0.592 128 V CB -2.080 29.665 31.823 -0.130 0.000 0.298 128 V HN 0.538 nan 8.190 nan 0.000 0.615 129 N N -0.263 118.451 118.700 0.024 0.000 2.581 129 N HA 0.162 4.902 4.740 -0.000 0.000 0.274 129 N C 0.014 175.530 175.510 0.009 0.000 1.629 129 N CA -0.017 53.038 53.050 0.010 0.000 0.884 129 N CB -0.241 38.252 38.487 0.011 0.000 1.423 129 N HN 0.424 nan 8.380 nan 0.000 0.507 130 N N -0.097 118.603 118.700 -0.000 0.000 2.693 130 N HA -0.243 4.497 4.740 -0.000 0.000 0.250 130 N C -0.912 174.584 175.510 -0.024 0.000 1.033 130 N CA 1.742 54.774 53.050 -0.030 0.000 0.747 130 N CB -0.888 37.613 38.487 0.023 0.000 0.964 130 N HN 0.814 nan 8.380 nan 0.000 0.540 131 T N -4.097 110.414 114.554 -0.071 0.000 2.907 131 T HA 0.752 5.102 4.350 -0.000 0.000 0.290 131 T C -0.200 174.448 174.700 -0.087 0.000 1.066 131 T CA -0.860 61.282 62.100 0.071 0.000 1.012 131 T CB 1.141 70.061 68.868 0.087 0.000 1.184 131 T HN 0.008 nan 8.240 nan 0.000 0.522 132 F N 0.583 120.538 119.950 0.008 0.000 2.541 132 F HA 0.771 5.298 4.527 -0.000 0.000 0.331 132 F C 0.738 176.535 175.800 -0.005 0.000 1.057 132 F CA -1.097 56.900 58.000 -0.006 0.000 0.975 132 F CB 1.497 40.484 39.000 -0.023 0.000 1.246 132 F HN 0.716 nan 8.300 nan 0.000 0.484 133 N N 1.428 120.222 118.700 0.157 0.000 3.906 133 N HA 0.047 4.787 4.740 -0.000 0.000 0.132 133 N C -0.110 175.419 175.510 0.032 0.000 1.338 133 N CA 0.109 53.207 53.050 0.079 0.000 1.425 133 N CB -0.192 38.327 38.487 0.053 0.000 1.713 133 N HN 0.409 nan 8.380 nan 0.000 0.721 134 I N 1.005 121.591 120.570 0.027 0.000 2.335 134 I HA -0.166 4.004 4.170 -0.000 0.000 0.251 134 I C 2.183 178.259 176.117 -0.068 0.000 1.129 134 I CA 0.919 62.198 61.300 -0.035 0.000 1.402 134 I CB -0.163 37.810 38.000 -0.045 0.000 1.069 134 I HN 0.447 nan 8.210 nan 0.000 0.424 135 N N 0.589 119.270 118.700 -0.031 0.000 2.084 135 N HA -0.230 4.510 4.740 -0.000 0.000 0.190 135 N C 1.961 177.454 175.510 -0.028 0.000 1.030 135 N CA 1.297 54.330 53.050 -0.028 0.000 0.849 135 N CB -0.252 38.239 38.487 0.007 0.000 1.012 135 N HN 0.426 nan 8.380 nan 0.000 0.423 136 K N 0.579 120.971 120.400 -0.013 0.000 2.155 136 K HA -0.043 4.276 4.320 -0.000 0.000 0.203 136 K C 1.993 178.578 176.600 -0.025 0.000 1.052 136 K CA 1.139 57.421 56.287 -0.008 0.000 0.948 136 K CB -0.232 32.273 32.500 0.008 0.000 0.728 136 K HN 0.115 nan 8.250 nan 0.000 0.448 137 G N 1.447 110.223 108.800 -0.040 0.000 2.421 137 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.216 137 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.216 137 G C 1.454 176.289 174.900 -0.107 0.000 1.171 137 G CA 0.631 45.694 45.100 -0.060 0.000 0.775 137 G HN 0.211 nan 8.290 nan 0.000 0.543 138 L N -0.270 120.862 121.223 -0.151 0.000 2.141 138 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 138 L C 3.105 179.901 176.870 -0.123 0.000 1.094 138 L CA 0.960 55.673 54.840 -0.212 0.000 0.763 138 L CB -0.348 41.508 42.059 -0.338 0.000 0.908 138 L HN 0.292 nan 8.230 nan 0.000 0.437 139 Q N -0.656 119.104 119.800 -0.067 0.000 2.016 139 Q HA -0.162 4.178 4.340 -0.000 0.000 0.200 139 Q C 2.461 178.438 176.000 -0.038 0.000 0.978 139 Q CA 1.899 57.684 55.803 -0.030 0.000 0.833 139 Q CB -0.019 28.714 28.738 -0.008 0.000 0.895 139 Q HN 0.405 nan 8.270 nan 0.000 0.427 140 S N 0.821 116.500 115.700 -0.035 0.000 2.353 140 S HA -0.236 4.234 4.470 -0.000 0.000 0.222 140 S C 2.052 176.621 174.600 -0.052 0.000 1.035 140 S CA 1.093 59.281 58.200 -0.019 0.000 1.025 140 S CB -0.517 62.686 63.200 0.004 0.000 0.902 140 S HN 0.523 nan 8.310 nan 0.000 0.440 141 A N 1.893 124.639 122.820 -0.122 0.000 1.869 141 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 141 A C 2.131 179.482 177.584 -0.388 0.000 1.203 141 A CA 2.056 53.927 52.037 -0.277 0.000 0.638 141 A CB -0.702 18.080 19.000 -0.363 0.000 0.831 141 A HN 0.450 nan 8.150 nan 0.000 0.450 142 R N -1.239 119.101 120.500 -0.267 0.000 2.092 142 R HA -0.182 4.158 4.340 -0.000 0.000 0.231 142 R C 2.434 178.725 176.300 -0.016 0.000 1.119 142 R CA 1.727 57.728 56.100 -0.165 0.000 0.970 142 R CB -0.234 30.030 30.300 -0.060 0.000 0.864 142 R HN 0.581 nan 8.270 nan 0.000 0.440 143 Q N 0.824 120.623 119.800 -0.003 0.000 2.050 143 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 143 Q C 1.948 177.997 176.000 0.082 0.000 0.980 143 Q CA 1.666 57.492 55.803 0.039 0.000 0.840 143 Q CB -0.440 28.314 28.738 0.026 0.000 0.898 143 Q HN 0.354 nan 8.270 nan 0.000 0.424 144 L N -0.442 120.839 121.223 0.095 0.000 1.971 144 L HA -0.154 4.186 4.340 -0.000 0.000 0.215 144 L C 1.946 178.996 176.870 0.299 0.000 1.072 144 L CA 1.921 56.866 54.840 0.175 0.000 0.758 144 L CB -0.946 41.236 42.059 0.205 0.000 0.889 144 L HN 0.241 nan 8.230 nan 0.000 0.433 145 F N -0.642 119.321 119.950 0.021 0.000 2.154 145 F HA -0.198 4.329 4.527 -0.000 0.000 0.301 145 F C 2.498 178.311 175.800 0.021 0.000 1.087 145 F CA 1.400 59.411 58.000 0.019 0.000 1.274 145 F CB -1.402 37.607 39.000 0.015 0.000 1.009 145 F HN -0.027 nan 8.300 nan 0.000 0.485 146 V N 0.197 120.244 119.914 0.221 0.000 2.307 146 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 146 V C 2.233 178.382 176.094 0.091 0.000 1.045 146 V CA 1.777 64.153 62.300 0.126 0.000 1.024 146 V CB -0.669 31.209 31.823 0.092 0.000 0.651 146 V HN 0.279 nan 8.190 nan 0.000 0.449 147 N N 0.493 119.247 118.700 0.090 0.000 2.061 147 N HA -0.154 4.586 4.740 -0.000 0.000 0.193 147 N C 1.795 177.337 175.510 0.053 0.000 1.030 147 N CA 1.604 54.692 53.050 0.063 0.000 0.856 147 N CB -0.488 38.035 38.487 0.061 0.000 1.023 147 N HN 0.394 nan 8.380 nan 0.000 0.424 148 L N 0.600 121.860 121.223 0.062 0.000 1.973 148 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 148 L C 2.622 179.505 176.870 0.021 0.000 1.073 148 L CA 1.795 56.656 54.840 0.035 0.000 0.746 148 L CB -1.419 40.651 42.059 0.017 0.000 0.891 148 L HN 0.287 nan 8.230 nan 0.000 0.433 149 T N -2.882 111.682 114.554 0.016 0.000 2.897 149 T HA -0.219 4.131 4.350 -0.000 0.000 0.271 149 T C 1.551 176.264 174.700 0.023 0.000 1.084 149 T CA 1.712 63.819 62.100 0.011 0.000 1.123 149 T CB -0.665 68.212 68.868 0.015 0.000 0.865 149 T HN 0.251 nan 8.240 nan 0.000 0.496 150 N N 1.951 120.670 118.700 0.031 0.000 2.309 150 N HA -0.007 4.733 4.740 -0.000 0.000 0.182 150 N C 1.598 177.119 175.510 0.020 0.000 1.018 150 N CA 1.166 54.233 53.050 0.028 0.000 0.876 150 N CB -0.554 37.953 38.487 0.032 0.000 0.972 150 N HN 0.823 nan 8.380 nan 0.000 0.434 151 I N -4.165 116.415 120.570 0.017 0.000 3.810 151 I HA 0.422 4.592 4.170 -0.000 0.000 0.322 151 I C 0.932 177.055 176.117 0.009 0.000 1.288 151 I CA 0.328 61.635 61.300 0.011 0.000 1.143 151 I CB -0.314 37.690 38.000 0.006 0.000 1.012 151 I HN 0.093 nan 8.210 nan 0.000 0.423 152 G N 1.974 110.781 108.800 0.011 0.000 2.141 152 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.242 152 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.242 152 G C -0.320 174.585 174.900 0.009 0.000 0.982 152 G CA 0.166 45.272 45.100 0.010 0.000 0.662 152 G HN 0.410 nan 8.290 nan 0.000 0.527 153 L N 1.781 123.009 121.223 0.008 0.000 2.276 153 L HA 0.700 5.040 4.340 -0.000 0.000 0.286 153 L C -1.977 174.891 176.870 -0.005 0.000 1.024 153 L CA -2.549 52.297 54.840 0.009 0.000 0.826 153 L CB 1.039 43.109 42.059 0.019 0.000 1.211 153 L HN -0.117 nan 8.230 nan 0.000 0.422 154 P HA 0.261 nan 4.420 nan 0.000 0.271 154 P C -0.923 176.348 177.300 -0.049 0.000 1.233 154 P CA 0.052 63.137 63.100 -0.025 0.000 0.789 154 P CB 0.548 32.242 31.700 -0.009 0.000 0.951 155 I N -2.715 117.790 120.570 -0.108 0.000 2.969 155 I HA 0.906 5.076 4.170 -0.000 0.000 0.307 155 I C -0.440 175.580 176.117 -0.161 0.000 1.149 155 I CA -1.091 60.109 61.300 -0.166 0.000 1.008 155 I CB 2.529 40.305 38.000 -0.373 0.000 1.232 155 I HN 0.344 nan 8.210 nan 0.000 0.435 156 G N 1.171 109.932 108.800 -0.066 0.000 2.563 156 G HA2 0.674 4.634 3.960 -0.000 0.000 0.302 156 G HA3 0.674 4.634 3.960 -0.000 0.000 0.302 156 G C -1.699 173.160 174.900 -0.070 0.000 1.301 156 G CA -0.599 44.516 45.100 0.024 0.000 0.965 156 G HN 0.766 nan 8.290 nan 0.000 0.480 157 S N -0.822 114.674 115.700 -0.340 0.000 2.625 157 S HA 0.511 4.981 4.470 -0.000 0.000 0.271 157 S C -1.271 172.837 174.600 -0.820 0.000 1.161 157 S CA -0.659 57.186 58.200 -0.592 0.000 0.820 157 S CB 1.906 64.981 63.200 -0.209 0.000 1.137 157 S HN 0.715 nan 8.310 nan 0.000 0.470 158 E N 1.746 121.335 120.200 -1.018 0.000 2.283 158 E HA 0.252 4.602 4.350 -0.000 0.000 0.278 158 E C -0.553 175.868 176.600 -0.298 0.000 1.027 158 E CA -0.529 55.510 56.400 -0.602 0.000 0.843 158 E CB 0.496 29.923 29.700 -0.456 0.000 1.062 158 E HN 0.462 nan 8.360 nan 0.000 0.401 159 M N 6.462 125.943 119.600 -0.197 0.000 2.725 159 M HA 0.095 4.575 4.480 -0.000 0.000 0.322 159 M C 0.638 176.942 176.300 0.007 0.000 1.393 159 M CA 0.219 55.475 55.300 -0.072 0.000 1.452 159 M CB -0.515 32.057 32.600 -0.046 0.000 1.242 159 M HN 0.699 nan 8.290 nan 0.000 0.487 160 L N 0.980 122.195 121.223 -0.015 0.000 1.943 160 L HA -0.194 4.146 4.340 -0.000 0.000 0.215 160 L C 1.288 178.215 176.870 0.095 0.000 1.074 160 L CA 1.396 56.254 54.840 0.030 0.000 0.759 160 L CB -0.464 41.579 42.059 -0.026 0.000 0.888 160 L HN 0.564 nan 8.230 nan 0.000 0.433 161 D N -3.092 117.307 120.400 -0.001 0.000 2.758 161 D HA 0.054 4.694 4.640 -0.000 0.000 0.262 161 D C 0.250 176.476 176.300 -0.123 0.000 1.113 161 D CA -0.355 53.604 54.000 -0.069 0.000 1.114 161 D CB 1.534 42.316 40.800 -0.030 0.000 1.363 161 D HN -0.237 nan 8.370 nan 0.000 0.617 162 T N -0.964 113.522 114.554 -0.113 0.000 3.163 162 T HA 0.309 4.659 4.350 -0.000 0.000 0.252 162 T C 1.169 175.901 174.700 0.053 0.000 1.056 162 T CA 0.020 62.083 62.100 -0.062 0.000 0.947 162 T CB -0.443 68.381 68.868 -0.073 0.000 1.016 162 T HN 0.323 nan 8.240 nan 0.000 0.554 163 I N -1.312 119.291 120.570 0.056 0.000 4.228 163 I HA 0.098 4.268 4.170 -0.000 0.000 0.298 163 I C 2.327 178.554 176.117 0.183 0.000 1.206 163 I CA 0.018 61.392 61.300 0.122 0.000 1.322 163 I CB 0.007 38.080 38.000 0.122 0.000 1.411 163 I HN 0.015 nan 8.210 nan 0.000 0.454 164 S N 1.984 117.739 115.700 0.092 0.000 2.380 164 S HA -0.135 4.335 4.470 -0.000 0.000 0.229 164 S C -0.678 174.011 174.600 0.148 0.000 1.043 164 S CA 1.973 60.210 58.200 0.061 0.000 1.038 164 S CB -1.195 61.988 63.200 -0.027 0.000 0.872 164 S HN 0.246 nan 8.310 nan 0.000 0.456 165 P HA -0.129 nan 4.420 nan 0.000 0.216 165 P C 1.498 178.888 177.300 0.150 0.000 1.153 165 P CA 1.031 64.216 63.100 0.143 0.000 0.858 165 P CB -0.075 31.695 31.700 0.117 0.000 0.789 166 Q N -1.848 118.031 119.800 0.132 0.000 2.248 166 Q HA -0.173 4.167 4.340 -0.000 0.000 0.208 166 Q C 1.527 177.505 176.000 -0.037 0.000 0.984 166 Q CA 1.551 57.366 55.803 0.020 0.000 0.875 166 Q CB -0.708 27.994 28.738 -0.061 0.000 0.910 166 Q HN 0.493 nan 8.270 nan 0.000 0.433 167 Y N -1.214 119.079 120.300 -0.012 0.000 2.466 167 Y HA 0.101 4.650 4.550 -0.000 0.000 0.272 167 Y C 1.424 177.301 175.900 -0.039 0.000 1.169 167 Y CA 0.340 58.419 58.100 -0.036 0.000 1.285 167 Y CB 0.584 39.005 38.460 -0.065 0.000 1.078 167 Y HN -0.021 nan 8.280 nan 0.000 0.523 168 L N -2.912 118.399 121.223 0.146 0.000 3.699 168 L HA 0.365 4.705 4.340 -0.000 0.000 0.344 168 L C 1.969 178.981 176.870 0.237 0.000 1.196 168 L CA 0.447 55.374 54.840 0.145 0.000 1.202 168 L CB -0.357 41.711 42.059 0.017 0.000 1.592 168 L HN -0.094 nan 8.230 nan 0.000 0.631 169 A N 1.577 124.533 122.820 0.227 0.000 1.917 169 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 169 A C 2.016 179.775 177.584 0.291 0.000 1.182 169 A CA 2.372 54.606 52.037 0.327 0.000 0.633 169 A CB -0.652 18.509 19.000 0.269 0.000 0.819 169 A HN 0.640 nan 8.150 nan 0.000 0.448 170 D N 0.208 120.720 120.400 0.187 0.000 2.190 170 D HA -0.198 4.442 4.640 -0.000 0.000 0.200 170 D C 1.597 177.982 176.300 0.142 0.000 0.992 170 D CA 1.536 55.624 54.000 0.146 0.000 0.854 170 D CB -0.508 40.350 40.800 0.096 0.000 0.936 170 D HN 0.525 nan 8.370 nan 0.000 0.462 171 L N 0.451 121.769 121.223 0.159 0.000 2.585 171 L HA 0.148 4.488 4.340 -0.000 0.000 0.226 171 L C 0.515 177.399 176.870 0.023 0.000 1.113 171 L CA -0.216 54.699 54.840 0.126 0.000 0.876 171 L CB 0.724 42.910 42.059 0.212 0.000 1.072 171 L HN -0.164 nan 8.230 nan 0.000 0.468 172 V N -0.932 118.967 119.914 -0.024 0.000 2.567 172 V HA 0.138 4.257 4.120 -0.000 0.000 0.289 172 V C 1.017 176.873 176.094 -0.396 0.000 1.049 172 V CA 0.170 62.281 62.300 -0.316 0.000 0.969 172 V CB 1.769 33.272 31.823 -0.534 0.000 0.995 172 V HN 0.057 nan 8.190 nan 0.000 0.471 173 S N 2.441 117.927 115.700 -0.357 0.000 2.514 173 S HA 0.312 4.782 4.470 -0.000 0.000 0.223 173 S C -0.153 174.390 174.600 -0.096 0.000 1.046 173 S CA -0.011 58.099 58.200 -0.151 0.000 0.914 173 S CB 0.159 63.342 63.200 -0.027 0.000 0.807 173 S HN 0.610 nan 8.310 nan 0.000 0.497 174 F N 0.685 120.398 119.950 -0.394 0.000 2.569 174 F HA 0.704 5.231 4.527 -0.000 0.000 0.312 174 F C -0.443 175.169 175.800 -0.313 0.000 1.109 174 F CA -0.783 57.100 58.000 -0.194 0.000 0.919 174 F CB 1.195 40.187 39.000 -0.014 0.000 1.211 174 F HN -0.055 nan 8.300 nan 0.000 0.446 175 G N 3.273 111.455 108.800 -1.030 0.000 2.478 175 G HA2 0.703 4.663 3.960 -0.000 0.000 0.317 175 G HA3 0.703 4.663 3.960 -0.000 0.000 0.317 175 G C -1.850 172.336 174.900 -1.191 0.000 1.259 175 G CA -0.636 43.950 45.100 -0.857 0.000 0.933 175 G HN 1.019 nan 8.290 nan 0.000 0.478 176 A N 2.972 125.237 122.820 -0.926 0.000 2.318 176 A HA 0.711 5.031 4.320 -0.000 0.000 0.317 176 A C -0.455 176.931 177.584 -0.330 0.000 1.159 176 A CA -0.603 51.127 52.037 -0.512 0.000 0.799 176 A CB 0.922 19.858 19.000 -0.107 0.000 1.194 176 A HN 0.557 nan 8.150 nan 0.000 0.479 177 I N 2.984 123.357 120.570 -0.328 0.000 2.315 177 I HA 0.287 4.457 4.170 -0.000 0.000 0.291 177 I C 1.228 177.298 176.117 -0.079 0.000 1.006 177 I CA -0.000 61.176 61.300 -0.206 0.000 1.265 177 I CB 0.621 38.477 38.000 -0.239 0.000 1.387 177 I HN 0.784 nan 8.210 nan 0.000 0.475 178 G N 4.152 112.908 108.800 -0.073 0.000 2.664 178 G HA2 0.258 4.218 3.960 -0.000 0.000 0.242 178 G HA3 0.258 4.218 3.960 -0.000 0.000 0.242 178 G C 1.020 175.899 174.900 -0.034 0.000 1.225 178 G CA 0.223 45.296 45.100 -0.045 0.000 0.849 178 G HN 0.794 nan 8.290 nan 0.000 0.581 179 A N 0.974 123.779 122.820 -0.026 0.000 1.940 179 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 179 A C 2.372 179.935 177.584 -0.035 0.000 1.176 179 A CA 1.390 53.420 52.037 -0.012 0.000 0.631 179 A CB -0.246 18.746 19.000 -0.013 0.000 0.814 179 A HN 0.648 nan 8.150 nan 0.000 0.446 180 R N -0.459 120.003 120.500 -0.063 0.000 2.316 180 R HA -0.038 4.302 4.340 -0.000 0.000 0.202 180 R C 1.058 177.284 176.300 -0.122 0.000 1.029 180 R CA 1.487 57.541 56.100 -0.076 0.000 1.018 180 R CB -0.379 29.876 30.300 -0.075 0.000 0.888 180 R HN 0.730 nan 8.270 nan 0.000 0.471 181 T N -4.636 109.819 114.554 -0.166 0.000 3.004 181 T HA 0.087 4.436 4.350 -0.000 0.000 0.266 181 T C 1.562 176.178 174.700 -0.141 0.000 0.986 181 T CA -0.163 61.761 62.100 -0.292 0.000 0.902 181 T CB 0.458 68.877 68.868 -0.749 0.000 1.118 181 T HN -0.127 nan 8.240 nan 0.000 0.522 182 T N 2.790 117.335 114.554 -0.016 0.000 2.822 182 T HA -0.112 4.238 4.350 -0.000 0.000 0.270 182 T C 1.606 176.288 174.700 -0.029 0.000 1.064 182 T CA 1.579 63.731 62.100 0.087 0.000 1.131 182 T CB -0.244 68.683 68.868 0.100 0.000 0.858 182 T HN 0.559 nan 8.240 nan 0.000 0.483 183 E N 0.617 120.790 120.200 -0.046 0.000 2.385 183 E HA 0.098 4.448 4.350 -0.000 0.000 0.194 183 E C 0.846 177.418 176.600 -0.046 0.000 1.013 183 E CA -0.226 56.138 56.400 -0.059 0.000 0.866 183 E CB 0.195 29.867 29.700 -0.047 0.000 0.832 183 E HN 0.181 nan 8.360 nan 0.000 0.500 184 S N 1.315 117.000 115.700 -0.025 0.000 2.506 184 S HA -0.071 4.399 4.470 -0.000 0.000 0.291 184 S C 1.014 175.630 174.600 0.026 0.000 1.230 184 S CA -0.266 57.951 58.200 0.029 0.000 1.107 184 S CB 0.846 64.116 63.200 0.116 0.000 0.942 184 S HN 0.104 nan 8.310 nan 0.000 0.502 185 Q N 4.723 124.507 119.800 -0.026 0.000 2.112 185 Q HA -0.136 4.204 4.340 -0.000 0.000 0.206 185 Q C 1.672 177.593 176.000 -0.131 0.000 0.987 185 Q CA 2.040 57.791 55.803 -0.087 0.000 0.858 185 Q CB -0.552 28.142 28.738 -0.075 0.000 0.905 185 Q HN 0.811 nan 8.270 nan 0.000 0.420 186 L N -0.264 120.905 121.223 -0.090 0.000 2.042 186 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 186 L C 1.750 178.425 176.870 -0.325 0.000 1.076 186 L CA 2.177 56.891 54.840 -0.211 0.000 0.749 186 L CB -0.620 41.347 42.059 -0.154 0.000 0.893 186 L HN 0.389 nan 8.230 nan 0.000 0.432 187 H N -1.523 117.459 119.070 -0.147 0.000 2.502 187 H HA 0.081 4.637 4.556 -0.000 0.000 0.283 187 H C 2.238 177.548 175.328 -0.029 0.000 1.015 187 H CA 0.890 56.882 56.048 -0.093 0.000 1.298 187 H CB 0.039 29.795 29.762 -0.010 0.000 1.411 187 H HN 0.285 nan 8.280 nan 0.000 0.556 188 R N 0.409 120.923 120.500 0.023 0.000 2.075 188 R HA -0.044 4.296 4.340 -0.000 0.000 0.226 188 R C 1.807 178.020 176.300 -0.146 0.000 1.114 188 R CA 1.144 57.245 56.100 0.001 0.000 0.972 188 R CB 0.076 30.289 30.300 -0.145 0.000 0.869 188 R HN 0.478 nan 8.270 nan 0.000 0.437 189 E N 0.855 120.828 120.200 -0.380 0.000 2.077 189 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 189 E C 1.959 178.336 176.600 -0.371 0.000 0.989 189 E CA 0.954 57.075 56.400 -0.466 0.000 0.800 189 E CB -0.140 29.224 29.700 -0.561 0.000 0.746 189 E HN 0.110 nan 8.360 nan 0.000 0.452 190 L N 1.191 122.091 121.223 -0.538 0.000 2.042 190 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 190 L C 2.246 179.047 176.870 -0.114 0.000 1.076 190 L CA 2.046 56.644 54.840 -0.403 0.000 0.749 190 L CB -0.492 41.334 42.059 -0.389 0.000 0.893 190 L HN 0.038 nan 8.230 nan 0.000 0.432 191 A N -0.807 121.986 122.820 -0.044 0.000 1.969 191 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 191 A C 2.403 180.013 177.584 0.044 0.000 1.169 191 A CA 1.611 53.651 52.037 0.004 0.000 0.635 191 A CB -1.104 17.973 19.000 0.128 0.000 0.810 191 A HN 0.681 nan 8.150 nan 0.000 0.445 192 S N -1.154 114.617 115.700 0.118 0.000 2.547 192 S HA 0.169 4.639 4.470 -0.000 0.000 0.235 192 S C 1.305 175.981 174.600 0.126 0.000 0.980 192 S CA 1.054 59.359 58.200 0.175 0.000 0.941 192 S CB -0.301 63.117 63.200 0.363 0.000 0.763 192 S HN 0.751 nan 8.310 nan 0.000 0.532 193 G N 0.313 109.169 108.800 0.093 0.000 3.695 193 G HA2 0.442 4.402 3.960 -0.000 0.000 0.277 193 G HA3 0.442 4.402 3.960 -0.000 0.000 0.277 193 G C -0.003 174.858 174.900 -0.065 0.000 1.001 193 G CA -0.492 44.648 45.100 0.067 0.000 0.837 193 G HN 0.408 nan 8.290 nan 0.000 0.492 194 L N 1.094 122.201 121.223 -0.193 0.000 2.375 194 L HA 0.270 4.610 4.340 -0.000 0.000 0.271 194 L C 0.889 177.425 176.870 -0.556 0.000 1.107 194 L CA -0.452 54.087 54.840 -0.503 0.000 0.806 194 L CB 1.722 43.317 42.059 -0.773 0.000 1.146 194 L HN -0.033 nan 8.230 nan 0.000 0.447 195 S N 2.488 117.794 115.700 -0.657 0.000 2.763 195 S HA 0.262 4.732 4.470 -0.000 0.000 0.237 195 S C -0.501 174.023 174.600 -0.126 0.000 0.966 195 S CA -0.190 57.840 58.200 -0.283 0.000 1.017 195 S CB -0.833 62.329 63.200 -0.064 0.000 0.780 195 S HN 0.450 nan 8.310 nan 0.000 0.476 196 F N -2.415 117.594 119.950 0.098 0.000 2.817 196 F HA 0.629 5.156 4.527 -0.000 0.000 0.317 196 F C -3.552 172.359 175.800 0.184 0.000 1.168 196 F CA -3.295 54.793 58.000 0.146 0.000 0.911 196 F CB -0.151 38.915 39.000 0.110 0.000 1.337 196 F HN -0.332 nan 8.300 nan 0.000 0.464 197 P HA 0.329 nan 4.420 nan 0.000 0.268 197 P C -1.031 176.561 177.300 0.486 0.000 1.205 197 P CA -0.161 63.276 63.100 0.561 0.000 0.771 197 P CB 1.128 33.199 31.700 0.618 0.000 0.858 198 V N 3.193 123.239 119.914 0.219 0.000 2.540 198 V HA 0.632 4.752 4.120 -0.000 0.000 0.302 198 V C 0.607 176.356 176.094 -0.576 0.000 1.035 198 V CA -0.501 61.692 62.300 -0.178 0.000 0.873 198 V CB 1.922 33.556 31.823 -0.315 0.000 0.992 198 V HN 0.693 nan 8.190 nan 0.000 0.428 199 G N 3.288 111.691 108.800 -0.663 0.000 2.335 199 G HA2 0.627 4.587 3.960 -0.000 0.000 0.316 199 G HA3 0.627 4.587 3.960 -0.000 0.000 0.316 199 G C -1.137 173.436 174.900 -0.545 0.000 1.129 199 G CA -0.257 44.296 45.100 -0.912 0.000 0.899 199 G HN 0.406 nan 8.290 nan 0.000 0.448 200 F N 2.083 121.902 119.950 -0.219 0.000 2.385 200 F HA 0.357 4.884 4.527 -0.000 0.000 0.360 200 F C 1.056 176.842 175.800 -0.024 0.000 1.122 200 F CA -0.582 57.368 58.000 -0.084 0.000 1.090 200 F CB 1.688 40.654 39.000 -0.056 0.000 1.150 200 F HN 0.181 nan 8.300 nan 0.000 0.472 201 K N 3.637 124.133 120.400 0.159 0.000 2.258 201 K HA 0.130 4.450 4.320 -0.000 0.000 0.264 201 K C 0.379 177.052 176.600 0.121 0.000 1.007 201 K CA -0.610 55.755 56.287 0.131 0.000 0.941 201 K CB 0.611 33.168 32.500 0.095 0.000 0.966 201 K HN 0.688 nan 8.250 nan 0.000 0.480 202 N N 0.121 118.884 118.700 0.104 0.000 2.354 202 N HA 0.006 4.746 4.740 -0.000 0.000 0.246 202 N C 0.315 175.857 175.510 0.054 0.000 1.285 202 N CA -0.481 52.615 53.050 0.077 0.000 0.925 202 N CB 0.278 38.811 38.487 0.076 0.000 1.174 202 N HN 0.535 nan 8.380 nan 0.000 0.478 203 G N -0.908 107.912 108.800 0.035 0.000 2.630 203 G HA2 0.033 3.993 3.960 -0.000 0.000 0.236 203 G HA3 0.033 3.993 3.960 -0.000 0.000 0.236 203 G C 1.223 176.137 174.900 0.023 0.000 1.248 203 G CA 0.113 45.225 45.100 0.020 0.000 0.844 203 G HN 0.732 nan 8.290 nan 0.000 0.588 204 T N -1.576 112.985 114.554 0.012 0.000 3.051 204 T HA -0.110 4.240 4.350 -0.000 0.000 0.269 204 T C 1.303 176.014 174.700 0.019 0.000 1.127 204 T CA 1.321 63.429 62.100 0.014 0.000 1.107 204 T CB -0.047 68.823 68.868 0.003 0.000 0.898 204 T HN 0.586 nan 8.240 nan 0.000 0.517 205 D N 0.674 121.084 120.400 0.016 0.000 2.325 205 D HA 0.253 4.893 4.640 -0.000 0.000 0.225 205 D C 1.591 177.904 176.300 0.021 0.000 1.096 205 D CA 0.283 54.293 54.000 0.016 0.000 0.844 205 D CB -0.694 40.111 40.800 0.010 0.000 0.925 205 D HN 0.496 nan 8.370 nan 0.000 0.513 206 G N 0.033 108.851 108.800 0.030 0.000 2.179 206 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 206 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 206 G C 0.460 175.380 174.900 0.033 0.000 0.977 206 G CA 0.553 45.674 45.100 0.036 0.000 0.641 206 G HN 0.596 nan 8.290 nan 0.000 0.533 207 T N -0.044 114.525 114.554 0.026 0.000 2.899 207 T HA 0.678 5.028 4.350 -0.000 0.000 0.284 207 T C 1.566 176.284 174.700 0.030 0.000 1.004 207 T CA -0.244 61.870 62.100 0.024 0.000 1.043 207 T CB 1.830 70.707 68.868 0.014 0.000 1.013 207 T HN 0.173 nan 8.240 nan 0.000 0.518 208 L N 0.551 121.792 121.223 0.031 0.000 2.556 208 L HA 0.145 4.485 4.340 -0.000 0.000 0.226 208 L C 1.873 178.756 176.870 0.022 0.000 1.089 208 L CA -0.035 54.827 54.840 0.038 0.000 0.864 208 L CB -0.592 41.496 42.059 0.049 0.000 1.067 208 L HN 0.511 nan 8.230 nan 0.000 0.477 209 N N 1.368 120.074 118.700 0.011 0.000 2.060 209 N HA -0.214 4.526 4.740 -0.000 0.000 0.195 209 N C 1.944 177.441 175.510 -0.022 0.000 1.028 209 N CA 1.950 54.998 53.050 -0.003 0.000 0.861 209 N CB -0.752 37.733 38.487 -0.005 0.000 1.029 209 N HN 0.317 nan 8.380 nan 0.000 0.428 210 V N -1.959 117.940 119.914 -0.025 0.000 2.407 210 V HA -0.053 4.067 4.120 -0.000 0.000 0.248 210 V C 2.094 178.135 176.094 -0.089 0.000 1.055 210 V CA 1.792 64.060 62.300 -0.053 0.000 1.049 210 V CB -1.246 30.553 31.823 -0.038 0.000 0.662 210 V HN 0.315 nan 8.190 nan 0.000 0.455 211 A N 0.089 122.884 122.820 -0.042 0.000 1.968 211 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 211 A C 2.338 179.877 177.584 -0.075 0.000 1.169 211 A CA 1.705 53.719 52.037 -0.038 0.000 0.638 211 A CB -0.638 18.408 19.000 0.078 0.000 0.812 211 A HN 0.419 nan 8.150 nan 0.000 0.446 212 V N 0.779 120.675 119.914 -0.030 0.000 2.358 212 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 212 V C 2.056 178.112 176.094 -0.064 0.000 1.047 212 V CA 2.205 64.497 62.300 -0.014 0.000 1.035 212 V CB -0.709 31.122 31.823 0.012 0.000 0.658 212 V HN 0.511 nan 8.190 nan 0.000 0.452 213 D N 0.575 120.919 120.400 -0.093 0.000 2.144 213 D HA -0.119 4.520 4.640 -0.000 0.000 0.199 213 D C 2.232 178.410 176.300 -0.203 0.000 0.984 213 D CA 1.552 55.486 54.000 -0.110 0.000 0.834 213 D CB -0.302 40.439 40.800 -0.098 0.000 0.955 213 D HN 0.446 nan 8.370 nan 0.000 0.465 214 A N 0.721 123.318 122.820 -0.373 0.000 1.883 214 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 214 A C 2.578 179.755 177.584 -0.677 0.000 1.186 214 A CA 1.459 53.035 52.037 -0.768 0.000 0.624 214 A CB -1.027 17.075 19.000 -1.497 0.000 0.822 214 A HN 0.352 nan 8.150 nan 0.000 0.444 215 C N -0.679 118.379 119.300 -0.403 0.000 2.429 215 C HA -0.119 4.341 4.460 -0.000 0.000 0.277 215 C C 2.935 177.953 174.990 0.047 0.000 1.262 215 C CA 1.109 60.116 59.018 -0.019 0.000 1.733 215 C CB -1.217 26.591 27.740 0.113 0.000 2.010 215 C HN 0.617 nan 8.230 nan 0.000 0.483 216 Q N 0.876 120.685 119.800 0.015 0.000 2.050 216 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 216 Q C 2.565 178.655 176.000 0.149 0.000 0.980 216 Q CA 1.973 57.828 55.803 0.087 0.000 0.840 216 Q CB -0.734 28.032 28.738 0.046 0.000 0.898 216 Q HN 0.744 nan 8.270 nan 0.000 0.424 217 A N 1.413 124.262 122.820 0.047 0.000 1.877 217 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 217 A C 2.340 180.103 177.584 0.298 0.000 1.186 217 A CA 1.801 53.903 52.037 0.108 0.000 0.620 217 A CB -0.735 18.255 19.000 -0.016 0.000 0.822 217 A HN 0.377 nan 8.150 nan 0.000 0.443 218 A N -0.512 122.420 122.820 0.186 0.000 2.178 218 A HA 0.242 4.562 4.320 -0.000 0.000 0.218 218 A C 2.192 179.927 177.584 0.251 0.000 1.157 218 A CA 1.655 53.849 52.037 0.262 0.000 0.689 218 A CB -0.665 18.531 19.000 0.328 0.000 0.787 218 A HN 1.015 nan 8.150 nan 0.000 0.465 219 A N -1.171 121.790 122.820 0.235 0.000 2.123 219 A HA 0.211 4.531 4.320 -0.000 0.000 0.214 219 A C 0.943 178.559 177.584 0.053 0.000 1.152 219 A CA 0.387 52.503 52.037 0.132 0.000 0.728 219 A CB -0.319 18.741 19.000 0.100 0.000 0.814 219 A HN 0.599 nan 8.150 nan 0.000 0.464 220 H N -0.906 118.173 119.070 0.016 0.000 2.500 220 H HA 0.498 5.054 4.556 -0.000 0.000 0.351 220 H C 0.422 175.622 175.328 -0.214 0.000 1.281 220 H CA 0.105 56.080 56.048 -0.122 0.000 1.368 220 H CB 0.741 30.375 29.762 -0.213 0.000 1.616 220 H HN 0.144 nan 8.280 nan 0.000 0.591 221 S N 0.707 116.325 115.700 -0.136 0.000 2.537 221 S HA 0.240 4.710 4.470 -0.000 0.000 0.275 221 S C -0.943 173.479 174.600 -0.297 0.000 1.272 221 S CA -0.557 57.575 58.200 -0.113 0.000 1.050 221 S CB -0.016 63.156 63.200 -0.047 0.000 0.961 221 S HN 0.527 nan 8.310 nan 0.000 0.496 222 H N 2.433 121.624 119.070 0.202 0.000 2.797 222 H HA 0.364 4.920 4.556 -0.000 0.000 0.372 222 H C -0.882 174.668 175.328 0.371 0.000 1.168 222 H CA -0.582 55.616 56.048 0.250 0.000 1.163 222 H CB 1.467 31.388 29.762 0.265 0.000 1.778 222 H HN 0.729 nan 8.280 nan 0.000 0.551 223 H N 2.242 121.478 119.070 0.277 0.000 2.792 223 H HA 0.194 4.750 4.556 -0.000 0.000 0.298 223 H C -0.707 174.741 175.328 0.201 0.000 1.042 223 H CA -0.390 55.737 56.048 0.132 0.000 1.300 223 H CB 0.664 30.466 29.762 0.067 0.000 1.431 223 H HN 0.388 nan 8.280 nan 0.000 0.496 224 F N 0.688 120.681 119.950 0.073 0.000 2.740 224 F HA 0.654 5.181 4.527 -0.000 0.000 0.357 224 F C -1.040 174.750 175.800 -0.018 0.000 1.141 224 F CA -1.534 56.483 58.000 0.028 0.000 1.044 224 F CB 1.372 40.378 39.000 0.011 0.000 1.430 224 F HN 0.069 nan 8.300 nan 0.000 0.518 225 M N 1.920 121.667 119.600 0.244 0.000 2.167 225 M HA 0.622 5.102 4.480 -0.000 0.000 0.333 225 M C -0.284 176.123 176.300 0.179 0.000 1.030 225 M CA -0.102 55.245 55.300 0.079 0.000 0.963 225 M CB 1.260 33.903 32.600 0.072 0.000 1.589 225 M HN 1.063 nan 8.290 nan 0.000 0.431 226 S N 2.302 118.019 115.700 0.029 0.000 2.998 226 S HA 0.901 5.371 4.470 -0.000 0.000 0.323 226 S C -0.634 173.979 174.600 0.021 0.000 1.141 226 S CA -0.704 57.552 58.200 0.094 0.000 0.873 226 S CB 1.119 64.411 63.200 0.152 0.000 1.315 226 S HN 0.650 nan 8.310 nan 0.000 0.637 227 V N 0.390 120.322 119.914 0.030 0.000 2.715 227 V HA 0.883 5.002 4.120 -0.000 0.000 0.310 227 V C 0.254 176.334 176.094 -0.024 0.000 1.054 227 V CA 0.240 62.545 62.300 0.007 0.000 0.928 227 V CB 0.849 32.692 31.823 0.033 0.000 1.007 227 V HN 1.294 nan 8.190 nan 0.000 0.437 228 T N 1.319 115.853 114.554 -0.033 0.000 2.732 228 T HA 0.345 4.695 4.350 -0.000 0.000 0.287 228 T C 0.957 175.602 174.700 -0.091 0.000 0.993 228 T CA -0.347 61.723 62.100 -0.050 0.000 0.966 228 T CB 0.540 69.400 68.868 -0.014 0.000 1.047 228 T HN 0.714 nan 8.240 nan 0.000 0.527 229 K N -0.130 120.188 120.400 -0.137 0.000 2.281 229 K HA -0.102 4.218 4.320 -0.000 0.000 0.203 229 K C 1.532 177.938 176.600 -0.323 0.000 1.046 229 K CA 1.137 57.270 56.287 -0.257 0.000 0.938 229 K CB -0.369 31.958 32.500 -0.289 0.000 0.737 229 K HN 0.617 nan 8.250 nan 0.000 0.458 230 H N -0.578 118.439 119.070 -0.089 0.000 2.524 230 H HA 0.107 4.663 4.556 -0.000 0.000 0.280 230 H C 0.897 176.191 175.328 -0.057 0.000 1.018 230 H CA 0.693 56.699 56.048 -0.070 0.000 1.165 230 H CB 0.375 30.106 29.762 -0.051 0.000 1.411 230 H HN 0.379 nan 8.280 nan 0.000 0.569 231 G N 0.980 109.787 108.800 0.012 0.000 2.143 231 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.248 231 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.248 231 G C 0.136 175.056 174.900 0.033 0.000 0.991 231 G CA 0.499 45.614 45.100 0.024 0.000 0.689 231 G HN 0.235 nan 8.290 nan 0.000 0.522 232 V N 0.251 120.182 119.914 0.028 0.000 2.630 232 V HA 0.836 4.956 4.120 -0.000 0.000 0.305 232 V C 0.858 176.953 176.094 0.001 0.000 1.046 232 V CA -0.562 61.746 62.300 0.012 0.000 0.934 232 V CB 1.747 33.575 31.823 0.008 0.000 1.003 232 V HN 1.121 nan 8.190 nan 0.000 0.451 233 A N 2.791 125.609 122.820 -0.004 0.000 2.401 233 A HA 0.814 5.134 4.320 -0.000 0.000 0.259 233 A C 0.237 177.803 177.584 -0.030 0.000 1.103 233 A CA 0.435 52.466 52.037 -0.009 0.000 0.789 233 A CB 0.249 19.248 19.000 -0.002 0.000 1.035 233 A HN 1.640 nan 8.150 nan 0.000 0.491 234 A N 1.933 124.722 122.820 -0.051 0.000 2.609 234 A HA 0.660 4.980 4.320 -0.000 0.000 0.291 234 A C -0.750 176.754 177.584 -0.132 0.000 1.096 234 A CA -0.625 51.362 52.037 -0.083 0.000 0.684 234 A CB 0.652 19.599 19.000 -0.088 0.000 1.282 234 A HN 0.750 nan 8.150 nan 0.000 0.412 235 I N 2.247 122.722 120.570 -0.158 0.000 2.308 235 I HA 0.223 4.393 4.170 -0.000 0.000 0.293 235 I C 0.160 176.059 176.117 -0.364 0.000 1.078 235 I CA 0.148 61.308 61.300 -0.233 0.000 1.292 235 I CB 0.894 38.774 38.000 -0.199 0.000 1.423 235 I HN 0.562 nan 8.210 nan 0.000 0.493 236 T N 4.432 118.673 114.554 -0.522 0.000 2.909 236 T HA 0.312 4.662 4.350 -0.000 0.000 0.289 236 T C 0.196 174.526 174.700 -0.617 0.000 1.005 236 T CA -0.281 61.436 62.100 -0.638 0.000 1.084 236 T CB 1.062 69.290 68.868 -1.066 0.000 0.975 236 T HN 0.486 nan 8.240 nan 0.000 0.509 237 T N 2.717 117.033 114.554 -0.397 0.000 2.847 237 T HA 0.496 4.846 4.350 -0.000 0.000 0.291 237 T C 0.324 175.007 174.700 -0.027 0.000 0.998 237 T CA -0.909 61.086 62.100 -0.177 0.000 0.967 237 T CB 1.085 69.880 68.868 -0.122 0.000 0.954 237 T HN 0.772 nan 8.240 nan 0.000 0.441 238 T N 0.171 114.786 114.554 0.101 0.000 2.918 238 T HA 0.453 4.803 4.350 -0.000 0.000 0.283 238 T C 1.127 175.875 174.700 0.080 0.000 1.001 238 T CA -0.889 61.281 62.100 0.116 0.000 1.041 238 T CB 1.940 70.954 68.868 0.243 0.000 1.028 238 T HN 0.521 nan 8.240 nan 0.000 0.511 239 K N 0.449 120.876 120.400 0.045 0.000 2.262 239 K HA 0.346 4.666 4.320 -0.000 0.000 0.200 239 K C 0.785 177.387 176.600 0.003 0.000 1.049 239 K CA 0.614 56.908 56.287 0.012 0.000 0.979 239 K CB -0.438 32.057 32.500 -0.008 0.000 0.773 239 K HN 1.159 nan 8.250 nan 0.000 0.474 240 G N 1.029 109.848 108.800 0.032 0.000 2.770 240 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.686 240 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.686 240 G C -1.726 173.177 174.900 0.005 0.000 1.180 240 G CA -0.726 44.395 45.100 0.034 0.000 0.767 240 G HN 0.249 nan 8.290 nan 0.000 0.646 241 N N 0.904 119.625 118.700 0.034 0.000 2.443 241 N HA 0.360 5.100 4.740 -0.000 0.000 0.269 241 N C 1.094 176.607 175.510 0.006 0.000 0.985 241 N CA -0.328 52.716 53.050 -0.009 0.000 0.921 241 N CB 1.478 39.986 38.487 0.036 0.000 1.195 241 N HN 0.722 nan 8.380 nan 0.000 0.492 242 E N 2.781 122.914 120.200 -0.110 0.000 2.463 242 E HA -0.020 4.330 4.350 -0.000 0.000 0.193 242 E C -0.471 176.230 176.600 0.169 0.000 1.041 242 E CA 0.374 56.769 56.400 -0.009 0.000 0.879 242 E CB -0.439 29.236 29.700 -0.042 0.000 0.997 242 E HN 0.651 nan 8.360 nan 0.000 0.478 243 H N 0.090 119.259 119.070 0.165 0.000 2.533 243 H HA 0.341 4.897 4.556 -0.000 0.000 0.281 243 H C -0.665 174.858 175.328 0.325 0.000 1.238 243 H CA -0.801 55.385 56.048 0.230 0.000 1.024 243 H CB 0.097 29.986 29.762 0.212 0.000 1.604 243 H HN 0.072 nan 8.280 nan 0.000 0.531 244 C N 2.120 121.663 119.300 0.405 0.000 2.303 244 C HA 0.445 4.905 4.460 -0.000 0.000 0.326 244 C C -0.069 175.176 174.990 0.425 0.000 1.285 244 C CA -0.842 58.386 59.018 0.350 0.000 1.675 244 C CB -1.084 26.887 27.740 0.386 0.000 2.289 244 C HN 0.566 nan 8.230 nan 0.000 0.512 245 F N 1.181 121.295 119.950 0.273 0.000 2.654 245 F HA 0.892 5.419 4.527 -0.000 0.000 0.334 245 F C -0.663 175.290 175.800 0.255 0.000 1.078 245 F CA -1.470 56.664 58.000 0.224 0.000 0.986 245 F CB 0.211 39.307 39.000 0.160 0.000 1.362 245 F HN 0.197 nan 8.300 nan 0.000 0.498 246 V N 2.261 122.408 119.914 0.389 0.000 2.539 246 V HA 0.429 4.549 4.120 -0.000 0.000 0.292 246 V C -0.050 176.229 176.094 0.307 0.000 1.045 246 V CA -0.678 61.783 62.300 0.269 0.000 0.945 246 V CB 1.525 33.473 31.823 0.209 0.000 0.993 246 V HN 0.605 nan 8.190 nan 0.000 0.464 247 I N 5.124 125.828 120.570 0.223 0.000 2.406 247 I HA 0.410 4.580 4.170 -0.000 0.000 0.290 247 I C -0.627 175.599 176.117 0.181 0.000 0.999 247 I CA -0.484 60.952 61.300 0.226 0.000 1.124 247 I CB 1.724 39.847 38.000 0.205 0.000 1.289 247 I HN 0.332 nan 8.210 nan 0.000 0.441 248 L N 7.063 128.393 121.223 0.178 0.000 2.265 248 L HA 0.410 4.750 4.340 -0.000 0.000 0.288 248 L C 0.350 177.328 176.870 0.179 0.000 1.058 248 L CA -0.421 54.517 54.840 0.164 0.000 0.809 248 L CB 0.632 42.789 42.059 0.163 0.000 1.179 248 L HN 0.683 nan 8.230 nan 0.000 0.429 249 R N 1.331 121.930 120.500 0.166 0.000 2.592 249 R HA 0.511 4.851 4.340 -0.000 0.000 0.439 249 R C 0.271 176.673 176.300 0.169 0.000 0.995 249 R CA -0.121 56.089 56.100 0.183 0.000 1.141 249 R CB 0.205 30.614 30.300 0.182 0.000 1.495 249 R HN 0.654 nan 8.270 nan 0.000 0.579 250 G N -0.834 108.058 108.800 0.154 0.000 2.681 250 G HA2 0.253 4.213 3.960 -0.000 0.000 0.220 250 G HA3 0.253 4.213 3.960 -0.000 0.000 0.220 250 G C 0.165 175.120 174.900 0.092 0.000 1.353 250 G CA -0.155 45.023 45.100 0.129 0.000 0.872 250 G HN 1.144 nan 8.290 nan 0.000 0.557 251 G N -3.445 105.401 108.800 0.076 0.000 2.398 251 G HA2 0.640 4.600 3.960 -0.000 0.000 0.251 251 G HA3 0.640 4.600 3.960 -0.000 0.000 0.251 251 G C 0.827 175.753 174.900 0.043 0.000 1.277 251 G CA 1.313 46.446 45.100 0.055 0.000 0.927 251 G HN 2.023 nan 8.290 nan 0.000 0.477 252 K N -0.877 119.542 120.400 0.031 0.000 2.365 252 K HA 0.507 4.827 4.320 -0.000 0.000 0.199 252 K C 2.127 178.739 176.600 0.020 0.000 1.045 252 K CA 2.315 58.616 56.287 0.024 0.000 0.962 252 K CB -0.786 31.725 32.500 0.018 0.000 0.759 252 K HN 1.659 nan 8.250 nan 0.000 0.469 253 K N 0.489 120.902 120.400 0.022 0.000 2.437 253 K HA 0.501 4.821 4.320 -0.000 0.000 0.198 253 K C 1.226 177.835 176.600 0.014 0.000 1.024 253 K CA 0.638 56.934 56.287 0.015 0.000 1.148 253 K CB -1.249 31.260 32.500 0.014 0.000 0.860 253 K HN 1.591 nan 8.250 nan 0.000 0.515 254 G N -0.174 108.640 108.800 0.024 0.000 2.728 254 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.294 254 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.294 254 G C 0.260 175.183 174.900 0.037 0.000 1.342 254 G CA -0.017 45.098 45.100 0.025 0.000 0.866 254 G HN 1.289 nan 8.290 nan 0.000 0.534 255 T N -1.695 112.884 114.554 0.041 0.000 2.856 255 T HA 0.459 4.809 4.350 -0.000 0.000 0.306 255 T C 0.809 175.501 174.700 -0.014 0.000 1.062 255 T CA 0.728 62.872 62.100 0.073 0.000 1.083 255 T CB 1.136 70.078 68.868 0.123 0.000 0.984 255 T HN 2.012 nan 8.240 nan 0.000 0.542 256 N N -0.154 118.568 118.700 0.037 0.000 2.547 256 N HA 0.077 4.816 4.740 -0.000 0.000 0.285 256 N C -0.139 175.397 175.510 0.044 0.000 1.600 256 N CA -0.762 52.284 53.050 -0.007 0.000 0.872 256 N CB -0.684 37.832 38.487 0.047 0.000 1.412 256 N HN 0.862 nan 8.380 nan 0.000 0.489 257 Y N -1.109 119.223 120.300 0.053 0.000 2.458 257 Y HA 0.353 4.903 4.550 -0.000 0.000 0.254 257 Y C 0.240 176.163 175.900 0.038 0.000 1.120 257 Y CA -1.019 57.118 58.100 0.062 0.000 1.282 257 Y CB -0.199 38.304 38.460 0.072 0.000 1.109 257 Y HN 0.016 nan 8.280 nan 0.000 0.526 258 D N 1.390 121.517 120.400 -0.455 0.000 2.363 258 D HA 0.043 4.683 4.640 -0.000 0.000 0.240 258 D C 1.407 177.660 176.300 -0.079 0.000 1.236 258 D CA 0.499 54.339 54.000 -0.267 0.000 0.927 258 D CB 1.555 42.143 40.800 -0.353 0.000 1.150 258 D HN 0.271 nan 8.370 nan 0.000 0.458 259 A N 1.029 123.825 122.820 -0.041 0.000 1.908 259 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 259 A C 2.192 179.766 177.584 -0.017 0.000 1.181 259 A CA 2.041 54.071 52.037 -0.012 0.000 0.627 259 A CB -0.676 18.320 19.000 -0.007 0.000 0.818 259 A HN 0.736 nan 8.150 nan 0.000 0.445 260 K N -0.482 119.896 120.400 -0.036 0.000 2.062 260 K HA -0.064 4.255 4.320 -0.000 0.000 0.205 260 K C 2.202 178.788 176.600 -0.023 0.000 1.051 260 K CA 1.342 57.612 56.287 -0.028 0.000 0.941 260 K CB -0.142 32.336 32.500 -0.036 0.000 0.719 260 K HN 0.426 nan 8.250 nan 0.000 0.440 261 S N 0.410 116.087 115.700 -0.038 0.000 2.399 261 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 261 S C 1.849 176.455 174.600 0.010 0.000 1.022 261 S CA 1.018 59.206 58.200 -0.021 0.000 0.983 261 S CB -0.057 63.116 63.200 -0.044 0.000 0.803 261 S HN 0.104 nan 8.310 nan 0.000 0.480 262 V N 1.894 121.817 119.914 0.015 0.000 2.295 262 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 262 V C 2.641 178.754 176.094 0.031 0.000 1.049 262 V CA 1.754 64.075 62.300 0.036 0.000 1.024 262 V CB -1.150 30.698 31.823 0.041 0.000 0.648 262 V HN 0.543 nan 8.190 nan 0.000 0.447 263 A N -0.092 122.740 122.820 0.019 0.000 1.902 263 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 263 A C 2.122 179.718 177.584 0.020 0.000 1.181 263 A CA 1.983 54.031 52.037 0.018 0.000 0.623 263 A CB -0.499 18.507 19.000 0.011 0.000 0.818 263 A HN 0.674 nan 8.150 nan 0.000 0.443 264 E N 0.013 120.223 120.200 0.016 0.000 2.110 264 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 264 E C 2.274 178.890 176.600 0.027 0.000 0.988 264 E CA 0.914 57.325 56.400 0.018 0.000 0.804 264 E CB -0.340 29.367 29.700 0.012 0.000 0.745 264 E HN 0.628 nan 8.360 nan 0.000 0.458 265 A N 2.629 125.470 122.820 0.035 0.000 1.845 265 A HA -0.245 4.075 4.320 -0.000 0.000 0.215 265 A C 2.106 179.720 177.584 0.051 0.000 1.195 265 A CA 1.962 54.029 52.037 0.049 0.000 0.616 265 A CB -0.480 18.557 19.000 0.063 0.000 0.832 265 A HN 0.242 nan 8.150 nan 0.000 0.443 266 K N -0.160 120.268 120.400 0.047 0.000 2.283 266 K HA 0.210 4.530 4.320 -0.000 0.000 0.202 266 K C 1.811 178.434 176.600 0.038 0.000 1.048 266 K CA 1.072 57.386 56.287 0.045 0.000 0.948 266 K CB -0.344 32.180 32.500 0.040 0.000 0.742 266 K HN 0.299 nan 8.250 nan 0.000 0.458 267 A N 1.685 124.524 122.820 0.032 0.000 1.968 267 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 267 A C 2.073 179.674 177.584 0.028 0.000 1.169 267 A CA 0.853 52.905 52.037 0.026 0.000 0.638 267 A CB -0.234 18.778 19.000 0.020 0.000 0.812 267 A HN 0.324 nan 8.150 nan 0.000 0.446 268 Q N -0.560 119.259 119.800 0.032 0.000 2.187 268 Q HA 0.007 4.347 4.340 -0.000 0.000 0.199 268 Q C -0.075 175.947 176.000 0.037 0.000 0.957 268 Q CA 0.374 56.196 55.803 0.032 0.000 0.857 268 Q CB -0.350 28.408 28.738 0.033 0.000 0.929 268 Q HN 0.721 nan 8.270 nan 0.000 0.453 269 L N 0.461 121.713 121.223 0.047 0.000 2.371 269 L HA 0.342 4.682 4.340 -0.000 0.000 0.272 269 L C -1.859 175.040 176.870 0.049 0.000 1.124 269 L CA -1.873 53.000 54.840 0.055 0.000 0.816 269 L CB -0.794 41.309 42.059 0.074 0.000 1.129 269 L HN -0.131 nan 8.230 nan 0.000 0.448 270 P HA 0.120 nan 4.420 nan 0.000 0.286 270 P C -0.540 176.787 177.300 0.046 0.000 1.278 270 P CA -0.423 62.704 63.100 0.045 0.000 0.785 270 P CB 0.224 31.953 31.700 0.048 0.000 1.269 271 A N -1.470 121.375 122.820 0.042 0.000 2.371 271 A HA 0.476 4.796 4.320 -0.000 0.000 0.257 271 A C 1.083 178.694 177.584 0.046 0.000 1.089 271 A CA 0.164 52.225 52.037 0.039 0.000 0.794 271 A CB -1.199 17.821 19.000 0.032 0.000 1.029 271 A HN 0.842 nan 8.150 nan 0.000 0.488 272 G N 1.406 110.232 108.800 0.044 0.000 2.306 272 G HA2 0.024 3.984 3.960 -0.000 0.000 0.274 272 G HA3 0.024 3.984 3.960 -0.000 0.000 0.274 272 G C 0.267 175.207 174.900 0.067 0.000 0.890 272 G CA 0.777 45.907 45.100 0.050 0.000 1.298 272 G HN 2.129 nan 8.290 nan 0.000 0.445 273 S N 0.788 116.532 115.700 0.074 0.000 2.605 273 S HA 0.583 5.053 4.470 -0.000 0.000 0.308 273 S C 0.295 174.959 174.600 0.107 0.000 1.113 273 S CA -1.072 57.188 58.200 0.100 0.000 1.049 273 S CB 1.519 64.779 63.200 0.101 0.000 1.001 273 S HN 0.467 nan 8.310 nan 0.000 0.480 274 N N 2.100 120.880 118.700 0.133 0.000 2.139 274 N HA -0.020 4.720 4.740 -0.000 0.000 0.251 274 N C 0.915 176.482 175.510 0.094 0.000 1.227 274 N CA 1.185 54.303 53.050 0.115 0.000 0.839 274 N CB -0.036 38.562 38.487 0.186 0.000 1.081 274 N HN 0.962 nan 8.380 nan 0.000 0.460 275 G N 0.267 109.073 108.800 0.009 0.000 2.690 275 G HA2 0.257 4.217 3.960 -0.000 0.000 0.239 275 G HA3 0.257 4.217 3.960 -0.000 0.000 0.239 275 G C 0.300 175.221 174.900 0.034 0.000 1.233 275 G CA -0.445 44.650 45.100 -0.007 0.000 0.847 275 G HN 0.443 nan 8.290 nan 0.000 0.588 276 L N 0.074 121.333 121.223 0.060 0.000 2.399 276 L HA 0.529 4.869 4.340 -0.000 0.000 0.266 276 L C 0.531 177.461 176.870 0.100 0.000 1.114 276 L CA -0.461 54.459 54.840 0.133 0.000 0.804 276 L CB 1.560 43.690 42.059 0.119 0.000 1.146 276 L HN 0.512 nan 8.230 nan 0.000 0.451 277 M N 2.624 122.347 119.600 0.205 0.000 2.535 277 M HA 0.585 5.065 4.480 -0.000 0.000 0.314 277 M C -1.491 174.899 176.300 0.150 0.000 1.153 277 M CA -0.413 54.978 55.300 0.152 0.000 0.924 277 M CB 2.050 34.829 32.600 0.298 0.000 1.710 277 M HN 0.409 nan 8.290 nan 0.000 0.451 278 I N 2.683 123.309 120.570 0.093 0.000 2.436 278 I HA 0.301 4.471 4.170 -0.000 0.000 0.289 278 I C -1.055 175.103 176.117 0.068 0.000 1.010 278 I CA -0.796 60.585 61.300 0.136 0.000 1.098 278 I CB 1.833 39.959 38.000 0.210 0.000 1.266 278 I HN 0.588 nan 8.210 nan 0.000 0.434 279 D N 5.281 125.760 120.400 0.132 0.000 2.280 279 D HA 0.136 4.776 4.640 -0.000 0.000 0.243 279 D C 0.402 176.807 176.300 0.175 0.000 1.129 279 D CA -0.076 53.983 54.000 0.098 0.000 0.848 279 D CB 0.917 41.825 40.800 0.180 0.000 1.107 279 D HN 0.287 nan 8.370 nan 0.000 0.471 280 Y N 1.535 121.805 120.300 -0.051 0.000 2.373 280 Y HA -0.005 4.545 4.550 -0.000 0.000 0.293 280 Y C 1.778 177.605 175.900 -0.122 0.000 1.129 280 Y CA 0.133 58.158 58.100 -0.125 0.000 1.226 280 Y CB -0.529 37.852 38.460 -0.133 0.000 1.000 280 Y HN 0.251 nan 8.280 nan 0.000 0.549 281 S N -2.173 113.536 115.700 0.015 0.000 2.647 281 S HA 0.399 4.869 4.470 -0.000 0.000 0.284 281 S C -0.084 174.477 174.600 -0.065 0.000 1.134 281 S CA 0.354 58.474 58.200 -0.133 0.000 1.027 281 S CB 0.375 63.342 63.200 -0.387 0.000 1.180 281 S HN 0.576 nan 8.310 nan 0.000 0.521 282 H N -1.037 118.074 119.070 0.067 0.000 1.452 282 H HA -0.234 4.322 4.556 -0.000 0.000 0.090 282 H C 1.415 176.786 175.328 0.071 0.000 0.623 282 H CA 0.991 57.078 56.048 0.065 0.000 1.901 282 H CB -1.637 28.163 29.762 0.063 0.000 2.257 282 H HN 0.685 nan 8.280 nan 0.000 0.961 283 G N -0.004 108.943 108.800 0.247 0.000 2.402 283 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 283 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 283 G C 1.111 176.106 174.900 0.157 0.000 1.162 283 G CA 1.125 46.322 45.100 0.162 0.000 0.777 283 G HN 0.514 nan 8.290 nan 0.000 0.539 284 N N 0.644 119.452 118.700 0.181 0.000 2.515 284 N HA 0.053 4.793 4.740 -0.000 0.000 0.191 284 N C 1.323 176.901 175.510 0.113 0.000 1.182 284 N CA 0.342 53.520 53.050 0.214 0.000 0.879 284 N CB 0.470 39.107 38.487 0.250 0.000 0.984 284 N HN 0.163 nan 8.380 nan 0.000 0.453 285 S N -0.913 114.836 115.700 0.082 0.000 2.603 285 S HA 0.088 4.558 4.470 -0.000 0.000 0.232 285 S C 0.774 175.398 174.600 0.040 0.000 1.016 285 S CA 0.198 58.416 58.200 0.030 0.000 0.976 285 S CB -0.253 62.956 63.200 0.015 0.000 0.921 285 S HN 0.602 nan 8.310 nan 0.000 0.516 286 N N 1.151 119.891 118.700 0.067 0.000 2.686 286 N HA -0.127 4.613 4.740 -0.000 0.000 0.261 286 N C 0.299 175.832 175.510 0.039 0.000 1.001 286 N CA 1.528 54.610 53.050 0.053 0.000 0.764 286 N CB -2.689 nan 38.487 nan 0.000 0.898 286 N HN 1.331 nan 8.380 nan 0.000 0.544 287 K N -1.043 119.390 120.400 0.055 0.000 4.007 287 K HA 0.073 4.393 4.320 -0.000 0.000 0.279 287 K C -0.160 176.459 176.600 0.032 0.000 0.919 287 K CA 1.358 57.679 56.287 0.056 0.000 0.800 287 K CB -1.494 31.037 32.500 0.051 0.000 1.572 287 K HN 2.141 nan 8.250 nan 0.000 0.443 288 D N -0.291 120.124 120.400 0.025 0.000 2.115 288 D HA 0.200 4.840 4.640 -0.000 0.000 0.161 288 D C 0.556 176.815 176.300 -0.069 0.000 1.181 288 D CA -0.036 53.929 54.000 -0.058 0.000 0.868 288 D CB -0.046 40.682 40.800 -0.119 0.000 2.440 288 D HN 0.550 nan 8.370 nan 0.000 0.502 289 F N 2.522 122.460 119.950 -0.021 0.000 2.641 289 F HA 0.186 4.713 4.527 -0.000 0.000 0.298 289 F C 1.723 177.502 175.800 -0.036 0.000 1.146 289 F CA 0.293 58.274 58.000 -0.032 0.000 1.464 289 F CB -0.273 38.711 39.000 -0.026 0.000 1.101 289 F HN 0.114 nan 8.300 nan 0.000 0.585 290 R N 0.722 120.868 120.500 -0.590 0.000 2.148 290 R HA -0.049 4.290 4.340 -0.000 0.000 0.227 290 R C 1.171 177.356 176.300 -0.192 0.000 1.103 290 R CA 1.069 56.923 56.100 -0.411 0.000 0.983 290 R CB -0.518 29.506 30.300 -0.459 0.000 0.874 290 R HN 0.328 nan 8.270 nan 0.000 0.451 291 N N 0.905 119.508 118.700 -0.161 0.000 2.521 291 N HA -0.069 4.671 4.740 -0.000 0.000 0.188 291 N C 1.289 176.694 175.510 -0.175 0.000 1.146 291 N CA 0.492 53.458 53.050 -0.140 0.000 0.893 291 N CB 0.185 38.608 38.487 -0.106 0.000 0.975 291 N HN 0.355 nan 8.380 nan 0.000 0.451 292 Q N 0.405 120.135 119.800 -0.117 0.000 2.020 292 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 292 Q C -0.611 175.235 176.000 -0.256 0.000 0.982 292 Q CA 1.365 57.095 55.803 -0.122 0.000 0.838 292 Q CB -1.286 27.473 28.738 0.036 0.000 0.899 292 Q HN 0.352 nan 8.270 nan 0.000 0.423 293 P HA -0.114 nan 4.420 nan 0.000 0.219 293 P C 0.927 178.085 177.300 -0.236 0.000 1.150 293 P CA 1.185 64.176 63.100 -0.180 0.000 0.814 293 P CB 0.066 31.706 31.700 -0.100 0.000 0.787 294 K N -0.411 119.859 120.400 -0.217 0.000 1.991 294 K HA -0.098 4.222 4.320 -0.000 0.000 0.212 294 K C 1.962 178.383 176.600 -0.299 0.000 1.049 294 K CA 1.244 57.418 56.287 -0.189 0.000 0.932 294 K CB -1.604 30.818 32.500 -0.130 0.000 0.717 294 K HN -0.072 nan 8.250 nan 0.000 0.441 295 V N 1.788 121.380 119.914 -0.537 0.000 2.380 295 V HA -0.312 3.808 4.120 -0.000 0.000 0.251 295 V C 2.108 177.704 176.094 -0.829 0.000 1.063 295 V CA 2.141 63.860 62.300 -0.968 0.000 1.055 295 V CB -0.783 30.319 31.823 -1.202 0.000 0.657 295 V HN 0.417 nan 8.190 nan 0.000 0.455 296 N N 0.645 118.802 118.700 -0.906 0.000 2.058 296 N HA -0.193 4.547 4.740 -0.000 0.000 0.191 296 N C 1.533 176.885 175.510 -0.263 0.000 1.037 296 N CA 1.958 54.596 53.050 -0.687 0.000 0.848 296 N CB -0.348 37.877 38.487 -0.435 0.000 1.021 296 N HN 0.457 nan 8.380 nan 0.000 0.422 297 D N -0.308 119.974 120.400 -0.197 0.000 2.133 297 D HA -0.135 4.505 4.640 -0.000 0.000 0.195 297 D C 1.984 178.257 176.300 -0.046 0.000 0.997 297 D CA 1.054 54.998 54.000 -0.093 0.000 0.840 297 D CB -0.464 40.291 40.800 -0.076 0.000 0.947 297 D HN 0.161 nan 8.370 nan 0.000 0.452 298 V N 0.687 120.584 119.914 -0.028 0.000 2.515 298 V HA -0.163 3.957 4.120 -0.000 0.000 0.250 298 V C 2.542 178.681 176.094 0.075 0.000 1.058 298 V CA 0.877 63.218 62.300 0.068 0.000 1.064 298 V CB -0.170 31.801 31.823 0.246 0.000 0.675 298 V HN 0.060 nan 8.190 nan 0.000 0.461 299 V N -1.486 118.448 119.914 0.034 0.000 2.446 299 V HA -0.180 3.940 4.120 -0.000 0.000 0.244 299 V C 2.468 178.599 176.094 0.062 0.000 1.039 299 V CA 1.724 64.074 62.300 0.084 0.000 1.045 299 V CB -0.571 31.336 31.823 0.140 0.000 0.681 299 V HN 0.599 nan 8.190 nan 0.000 0.459 300 C N -0.085 119.233 119.300 0.030 0.000 2.429 300 C HA -0.136 4.324 4.460 -0.000 0.000 0.277 300 C C 2.802 177.803 174.990 0.018 0.000 1.262 300 C CA 0.979 60.012 59.018 0.024 0.000 1.733 300 C CB -0.831 26.911 27.740 0.004 0.000 2.010 300 C HN 0.596 nan 8.230 nan 0.000 0.483 301 E N 0.955 121.164 120.200 0.014 0.000 2.118 301 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 301 E C 2.039 178.651 176.600 0.019 0.000 0.992 301 E CA 1.586 57.994 56.400 0.013 0.000 0.804 301 E CB -0.315 29.393 29.700 0.013 0.000 0.741 301 E HN 0.692 nan 8.360 nan 0.000 0.458 302 Q N -0.600 119.220 119.800 0.032 0.000 2.245 302 Q HA -0.014 4.326 4.340 -0.000 0.000 0.201 302 Q C 2.217 178.234 176.000 0.028 0.000 0.955 302 Q CA 0.612 56.434 55.803 0.033 0.000 0.870 302 Q CB 0.171 28.938 28.738 0.049 0.000 0.945 302 Q HN 0.296 nan 8.270 nan 0.000 0.461 303 I N 0.287 120.874 120.570 0.029 0.000 2.233 303 I HA -0.141 4.029 4.170 -0.000 0.000 0.243 303 I C 2.113 178.237 176.117 0.011 0.000 1.093 303 I CA 0.991 62.303 61.300 0.020 0.000 1.380 303 I CB -1.177 36.836 38.000 0.021 0.000 1.067 303 I HN 0.081 nan 8.210 nan 0.000 0.413 304 A N 0.593 123.419 122.820 0.010 0.000 2.248 304 A HA -0.120 4.200 4.320 -0.000 0.000 0.210 304 A C 1.595 179.181 177.584 0.004 0.000 1.174 304 A CA 1.086 53.125 52.037 0.005 0.000 0.750 304 A CB -0.941 18.060 19.000 0.002 0.000 0.780 304 A HN 0.600 nan 8.150 nan 0.000 0.478 305 N N -1.651 117.053 118.700 0.007 0.000 2.177 305 N HA 0.302 5.042 4.740 -0.000 0.000 0.218 305 N C 0.775 176.289 175.510 0.006 0.000 1.182 305 N CA 0.387 53.440 53.050 0.006 0.000 0.882 305 N CB 0.791 39.282 38.487 0.006 0.000 1.052 305 N HN 0.499 nan 8.380 nan 0.000 0.519 306 G N 1.782 110.585 108.800 0.006 0.000 2.192 306 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.193 306 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.193 306 G C -0.090 174.815 174.900 0.008 0.000 0.999 306 G CA -0.503 44.600 45.100 0.006 0.000 0.659 306 G HN 0.270 nan 8.290 nan 0.000 0.503 307 E N 1.373 121.580 120.200 0.012 0.000 2.059 307 E HA 0.326 4.676 4.350 -0.000 0.000 0.262 307 E C 1.112 177.719 176.600 0.012 0.000 1.230 307 E CA 0.225 56.634 56.400 0.015 0.000 0.951 307 E CB -0.768 28.945 29.700 0.023 0.000 1.038 307 E HN 0.553 nan 8.360 nan 0.000 0.425 308 N N 3.056 121.761 118.700 0.008 0.000 2.336 308 N HA 0.049 4.789 4.740 -0.000 0.000 0.189 308 N C 0.887 176.398 175.510 0.002 0.000 1.113 308 N CA 0.385 53.436 53.050 0.002 0.000 0.858 308 N CB 0.460 38.947 38.487 0.000 0.000 0.970 308 N HN 0.459 nan 8.380 nan 0.000 0.471 309 A N 0.897 123.724 122.820 0.012 0.000 2.072 309 A HA 0.128 4.448 4.320 -0.000 0.000 0.216 309 A C 0.986 178.580 177.584 0.015 0.000 1.156 309 A CA 0.233 52.281 52.037 0.017 0.000 0.701 309 A CB -0.081 18.936 19.000 0.029 0.000 0.816 309 A HN 0.157 nan 8.150 nan 0.000 0.458 310 I N 2.013 122.593 120.570 0.017 0.000 2.260 310 I HA 0.034 4.204 4.170 -0.000 0.000 0.297 310 I C 1.339 177.444 176.117 -0.020 0.000 1.143 310 I CA 0.233 61.543 61.300 0.017 0.000 1.271 310 I CB 0.728 38.753 38.000 0.042 0.000 1.461 310 I HN 0.306 nan 8.210 nan 0.000 0.530 311 T N 0.836 115.354 114.554 -0.060 0.000 3.086 311 T HA 0.372 4.722 4.350 -0.000 0.000 0.250 311 T C 0.585 175.190 174.700 -0.159 0.000 1.074 311 T CA -0.163 61.870 62.100 -0.112 0.000 0.988 311 T CB 0.247 69.022 68.868 -0.155 0.000 0.988 311 T HN 0.641 nan 8.240 nan 0.000 0.530 312 G N 0.442 109.162 108.800 -0.134 0.000 2.579 312 G HA2 0.521 4.481 3.960 -0.000 0.000 0.292 312 G HA3 0.521 4.481 3.960 -0.000 0.000 0.292 312 G C -1.467 173.354 174.900 -0.132 0.000 1.484 312 G CA -0.199 44.801 45.100 -0.167 0.000 0.813 312 G HN 0.923 nan 8.290 nan 0.000 0.515 313 V N -1.462 118.333 119.914 -0.199 0.000 3.078 313 V HA 0.928 5.048 4.120 -0.000 0.000 0.311 313 V C -0.510 175.373 176.094 -0.352 0.000 1.138 313 V CA -1.217 60.893 62.300 -0.317 0.000 1.007 313 V CB 2.081 33.580 31.823 -0.540 0.000 1.045 313 V HN 1.005 nan 8.190 nan 0.000 0.432 314 M N 3.537 122.902 119.600 -0.391 0.000 2.321 314 M HA 0.738 5.218 4.480 -0.000 0.000 0.315 314 M C -1.726 174.368 176.300 -0.344 0.000 1.052 314 M CA -0.582 54.562 55.300 -0.260 0.000 0.936 314 M CB 1.679 34.229 32.600 -0.084 0.000 1.639 314 M HN 0.780 nan 8.290 nan 0.000 0.433 315 I N 3.218 123.645 120.570 -0.237 0.000 2.582 315 I HA 0.309 4.479 4.170 -0.000 0.000 0.292 315 I C -0.667 175.391 176.117 -0.098 0.000 1.066 315 I CA -0.683 60.524 61.300 -0.154 0.000 1.053 315 I CB 2.314 40.247 38.000 -0.113 0.000 1.241 315 I HN 0.619 nan 8.210 nan 0.000 0.421 316 E N 4.327 124.472 120.200 -0.091 0.000 1.986 316 E HA 0.251 4.601 4.350 -0.000 0.000 0.264 316 E C -0.637 175.937 176.600 -0.042 0.000 1.023 316 E CA -0.180 56.153 56.400 -0.112 0.000 0.834 316 E CB 1.429 31.029 29.700 -0.166 0.000 1.111 316 E HN 0.490 nan 8.360 nan 0.000 0.417 317 S N 3.348 119.050 115.700 0.004 0.000 2.681 317 S HA 0.503 4.972 4.470 -0.000 0.000 0.299 317 S C -0.475 174.168 174.600 0.073 0.000 1.113 317 S CA -0.594 57.687 58.200 0.135 0.000 1.013 317 S CB 1.119 64.526 63.200 0.346 0.000 1.076 317 S HN 0.460 nan 8.310 nan 0.000 0.534 318 N N 0.826 119.679 118.700 0.255 0.000 2.859 318 N HA 0.284 5.024 4.740 -0.000 0.000 0.250 318 N C 0.484 176.206 175.510 0.354 0.000 1.341 318 N CA -0.475 52.667 53.050 0.154 0.000 0.881 318 N CB 0.973 39.426 38.487 -0.057 0.000 1.516 318 N HN 0.451 nan 8.380 nan 0.000 0.503 319 I N 1.046 121.787 120.570 0.285 0.000 2.145 319 I HA -0.231 3.939 4.170 -0.000 0.000 0.244 319 I C 0.532 176.735 176.117 0.144 0.000 1.075 319 I CA 1.507 62.912 61.300 0.175 0.000 1.332 319 I CB -0.328 37.668 38.000 -0.007 0.000 1.033 319 I HN 0.399 nan 8.210 nan 0.000 0.410 320 N N 0.675 119.406 118.700 0.052 0.000 2.238 320 N HA 0.259 4.999 4.740 -0.000 0.000 0.302 320 N C -0.592 174.885 175.510 -0.054 0.000 1.072 320 N CA -0.631 52.431 53.050 0.021 0.000 0.792 320 N CB 1.517 40.003 38.487 -0.002 0.000 1.425 320 N HN 0.285 nan 8.380 nan 0.000 0.478 321 E N 0.374 120.527 120.200 -0.077 0.000 2.428 321 E HA 0.443 4.793 4.350 -0.000 0.000 0.257 321 E C 0.878 177.223 176.600 -0.426 0.000 1.197 321 E CA -0.394 55.843 56.400 -0.272 0.000 0.974 321 E CB 0.305 29.927 29.700 -0.130 0.000 0.976 321 E HN 0.694 nan 8.360 nan 0.000 0.463 322 G N 1.002 109.224 108.800 -0.963 0.000 2.499 322 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.232 322 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.232 322 G C -0.786 173.885 174.900 -0.381 0.000 1.251 322 G CA -0.101 44.589 45.100 -0.682 0.000 0.917 322 G HN 1.444 nan 8.290 nan 0.000 0.580 323 N N -0.638 117.949 118.700 -0.188 0.000 3.533 323 N HA 0.508 5.248 4.740 -0.000 0.000 0.229 323 N C -0.748 174.710 175.510 -0.087 0.000 1.418 323 N CA 0.210 53.183 53.050 -0.129 0.000 0.880 323 N CB 0.654 39.083 38.487 -0.096 0.000 1.415 323 N HN 1.565 nan 8.380 nan 0.000 0.491 324 Q N -0.753 118.988 119.800 -0.099 0.000 2.683 324 Q HA 0.805 5.144 4.340 -0.000 0.000 0.302 324 Q C -0.671 175.274 176.000 -0.092 0.000 1.042 324 Q CA -1.291 54.462 55.803 -0.083 0.000 0.773 324 Q CB 1.491 30.175 28.738 -0.089 0.000 1.508 324 Q HN 0.741 nan 8.270 nan 0.000 0.459 325 G N 0.048 108.803 108.800 -0.074 0.000 2.601 325 G HA2 0.613 4.573 3.960 -0.000 0.000 0.317 325 G HA3 0.613 4.573 3.960 -0.000 0.000 0.317 325 G C -0.803 174.041 174.900 -0.093 0.000 1.246 325 G CA -1.145 43.913 45.100 -0.069 0.000 1.012 325 G HN 0.525 nan 8.290 nan 0.000 0.494 326 I N 2.045 122.568 120.570 -0.079 0.000 2.291 326 I HA 0.192 4.362 4.170 -0.000 0.000 0.290 326 I C -1.352 174.735 176.117 -0.051 0.000 1.050 326 I CA -1.181 60.067 61.300 -0.087 0.000 1.245 326 I CB 1.268 39.220 38.000 -0.081 0.000 1.405 326 I HN 0.351 nan 8.210 nan 0.000 0.478 327 P HA 0.351 nan 4.420 nan 0.000 0.309 327 P C -0.370 176.917 177.300 -0.021 0.000 1.423 327 P CA -0.158 62.924 63.100 -0.030 0.000 0.814 327 P CB 0.363 32.046 31.700 -0.028 0.000 1.900 333 G N 1.245 110.037 108.800 -0.013 0.000 3.964 333 G HA2 0.539 4.499 3.960 -0.000 0.000 0.289 333 G HA3 0.539 4.499 3.960 -0.000 0.000 0.289 333 G C -0.371 174.526 174.900 -0.004 0.000 1.176 333 G CA -0.110 44.988 45.100 -0.004 0.000 1.553 333 G HN 0.343 nan 8.290 nan 0.000 0.588 334 L N 0.454 121.676 121.223 -0.002 0.000 2.439 334 L HA 0.594 4.933 4.340 -0.000 0.000 0.261 334 L C 0.982 177.870 176.870 0.030 0.000 1.153 334 L CA -0.617 54.220 54.840 -0.005 0.000 0.808 334 L CB 0.144 42.190 42.059 -0.023 0.000 1.126 334 L HN 0.273 nan 8.230 nan 0.000 0.460 335 K N 1.145 121.557 120.400 0.021 0.000 2.379 335 K HA 0.159 4.479 4.320 -0.000 0.000 0.284 335 K C -0.506 176.143 176.600 0.082 0.000 1.044 335 K CA -0.352 55.964 56.287 0.049 0.000 0.974 335 K CB -0.422 32.092 32.500 0.022 0.000 0.962 335 K HN 0.507 nan 8.250 nan 0.000 0.474 336 Y N 1.317 121.612 120.300 -0.009 0.000 2.683 336 Y HA 0.284 4.834 4.550 0.000 0.000 0.340 336 Y C 1.625 177.521 175.900 -0.007 0.000 1.245 336 Y CA 1.363 59.456 58.100 -0.012 0.000 1.485 336 Y CB 0.456 38.904 38.460 -0.021 0.000 1.328 336 Y HN 1.215 nan 8.280 nan 0.000 0.603 337 G N 3.198 111.528 108.800 -0.783 0.000 2.258 337 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.274 337 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.274 337 G C -0.879 173.892 174.900 -0.216 0.000 1.021 337 G CA 0.421 45.190 45.100 -0.551 0.000 0.798 337 G HN 0.789 nan 8.290 nan 0.000 0.507 338 V N 1.077 120.910 119.914 -0.135 0.000 2.443 338 V HA 0.522 4.642 4.120 -0.000 0.000 0.293 338 V C 0.745 176.793 176.094 -0.078 0.000 1.021 338 V CA -0.426 61.815 62.300 -0.098 0.000 0.848 338 V CB 1.608 33.383 31.823 -0.081 0.000 0.998 338 V HN 0.727 nan 8.190 nan 0.000 0.424 339 S N 4.830 120.474 115.700 -0.093 0.000 2.593 339 S HA 0.122 4.592 4.470 -0.000 0.000 0.300 339 S C 0.813 175.299 174.600 -0.189 0.000 1.267 339 S CA -0.175 57.966 58.200 -0.099 0.000 1.065 339 S CB 0.073 63.220 63.200 -0.088 0.000 0.807 339 S HN 0.809 nan 8.310 nan 0.000 0.499 340 I N -0.738 119.622 120.570 -0.351 0.000 3.858 340 I HA 0.150 4.320 4.170 -0.000 0.000 0.325 340 I C 0.821 176.862 176.117 -0.127 0.000 1.403 340 I CA -0.357 60.728 61.300 -0.357 0.000 1.169 340 I CB -1.152 36.428 38.000 -0.700 0.000 1.077 340 I HN 0.771 nan 8.210 nan 0.000 0.403 341 T N -3.177 111.358 114.554 -0.032 0.000 1.796 341 T HA 0.296 4.646 4.350 -0.000 0.000 0.177 341 T C 0.067 174.792 174.700 0.041 0.000 0.689 341 T CA -0.403 61.738 62.100 0.067 0.000 1.180 341 T CB -0.006 68.957 68.868 0.160 0.000 3.041 341 T HN -0.008 nan 8.240 nan 0.000 0.426 342 D N 1.954 122.392 120.400 0.064 0.000 2.399 342 D HA 0.545 5.185 4.640 -0.000 0.000 0.241 342 D C 0.187 176.483 176.300 -0.006 0.000 1.133 342 D CA 0.068 54.102 54.000 0.056 0.000 0.890 342 D CB 0.992 41.849 40.800 0.094 0.000 1.201 342 D HN 0.813 nan 8.370 nan 0.000 0.432 343 A N 1.334 124.158 122.820 0.007 0.000 2.445 343 A HA 0.391 4.711 4.320 -0.000 0.000 0.242 343 A C -0.022 177.475 177.584 -0.145 0.000 1.075 343 A CA -0.262 51.721 52.037 -0.091 0.000 0.777 343 A CB 0.168 19.230 19.000 0.103 0.000 1.013 343 A HN 0.655 nan 8.150 nan 0.000 0.493 344 C N 0.834 119.921 119.300 -0.354 0.000 2.913 344 C HA 0.710 5.170 4.460 -0.000 0.000 0.322 344 C C 0.186 174.953 174.990 -0.370 0.000 1.292 344 C CA -0.679 58.200 59.018 -0.233 0.000 1.649 344 C CB 0.957 28.603 27.740 -0.157 0.000 2.139 344 C HN 0.859 nan 8.230 nan 0.000 0.475 345 I N 0.947 121.478 120.570 -0.065 0.000 2.499 345 I HA 0.678 4.848 4.170 -0.000 0.000 0.296 345 I C 0.731 176.866 176.117 0.030 0.000 0.992 345 I CA 0.039 61.372 61.300 0.055 0.000 1.297 345 I CB 0.242 38.327 38.000 0.141 0.000 1.410 345 I HN 0.767 nan 8.210 nan 0.000 0.507 346 G N 3.647 112.479 108.800 0.053 0.000 2.712 346 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.258 346 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.258 346 G C 0.232 175.236 174.900 0.174 0.000 1.241 346 G CA -0.441 44.721 45.100 0.103 0.000 0.923 346 G HN 1.060 nan 8.290 nan 0.000 0.548 347 W N -0.036 121.284 121.300 0.033 0.000 2.407 347 W HA -0.083 4.577 4.660 -0.000 0.000 0.305 347 W C 2.139 178.654 176.519 -0.007 0.000 1.196 347 W CA 1.473 58.823 57.345 0.008 0.000 1.311 347 W CB 0.044 29.485 29.460 -0.032 0.000 1.135 347 W HN 0.674 nan 8.180 nan 0.000 0.514 348 E N 0.468 120.640 120.200 -0.047 0.000 2.070 348 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 348 E C 2.018 178.492 176.600 -0.209 0.000 1.004 348 E CA 2.956 59.266 56.400 -0.151 0.000 0.805 348 E CB -1.216 28.483 29.700 -0.001 0.000 0.744 348 E HN 0.080 nan 8.360 nan 0.000 0.451 349 T N 0.426 114.917 114.554 -0.105 0.000 2.720 349 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 349 T C 1.895 176.501 174.700 -0.156 0.000 1.037 349 T CA 1.902 63.952 62.100 -0.084 0.000 1.144 349 T CB -0.638 68.232 68.868 0.003 0.000 0.864 349 T HN 0.262 nan 8.240 nan 0.000 0.444 350 T N 1.461 115.872 114.554 -0.239 0.000 2.746 350 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 350 T C 1.893 176.318 174.700 -0.458 0.000 1.039 350 T CA 1.299 63.214 62.100 -0.309 0.000 1.142 350 T CB -0.245 68.428 68.868 -0.325 0.000 0.866 350 T HN 0.528 nan 8.240 nan 0.000 0.444 351 E N 0.794 120.570 120.200 -0.706 0.000 2.077 351 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 351 E C 2.087 178.513 176.600 -0.291 0.000 0.989 351 E CA 1.128 57.186 56.400 -0.570 0.000 0.800 351 E CB -0.094 29.253 29.700 -0.590 0.000 0.746 351 E HN 0.315 nan 8.360 nan 0.000 0.452 352 D N -0.075 120.184 120.400 -0.235 0.000 2.103 352 D HA -0.166 4.474 4.640 -0.000 0.000 0.190 352 D C 2.020 178.255 176.300 -0.110 0.000 0.997 352 D CA 1.622 55.539 54.000 -0.139 0.000 0.833 352 D CB -0.152 40.582 40.800 -0.110 0.000 0.961 352 D HN 0.110 nan 8.370 nan 0.000 0.447 353 V N 1.109 120.960 119.914 -0.104 0.000 2.392 353 V HA -0.227 3.893 4.120 -0.000 0.000 0.249 353 V C 2.749 178.820 176.094 -0.039 0.000 1.059 353 V CA 1.164 63.433 62.300 -0.052 0.000 1.051 353 V CB -0.439 31.377 31.823 -0.011 0.000 0.658 353 V HN 0.276 nan 8.190 nan 0.000 0.455 354 L N -0.973 120.199 121.223 -0.085 0.000 2.217 354 L HA -0.046 4.294 4.340 -0.000 0.000 0.211 354 L C 2.804 179.638 176.870 -0.061 0.000 1.107 354 L CA 0.908 55.705 54.840 -0.071 0.000 0.783 354 L CB -0.488 41.506 42.059 -0.107 0.000 0.919 354 L HN 0.234 nan 8.230 nan 0.000 0.442 355 R N 0.564 121.018 120.500 -0.076 0.000 2.073 355 R HA -0.086 4.254 4.340 -0.000 0.000 0.229 355 R C 2.161 178.437 176.300 -0.041 0.000 1.120 355 R CA 1.044 57.109 56.100 -0.059 0.000 0.967 355 R CB -0.275 29.983 30.300 -0.069 0.000 0.862 355 R HN 0.355 nan 8.270 nan 0.000 0.436 356 K N 0.540 120.916 120.400 -0.039 0.000 2.097 356 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 356 K C 2.022 178.613 176.600 -0.014 0.000 1.050 356 K CA 0.749 57.019 56.287 -0.028 0.000 0.938 356 K CB -0.180 32.301 32.500 -0.032 0.000 0.718 356 K HN -0.038 nan 8.250 nan 0.000 0.442 357 L N 0.903 122.123 121.223 -0.006 0.000 2.109 357 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 357 L C 2.126 178.992 176.870 -0.006 0.000 1.086 357 L CA 1.511 56.356 54.840 0.009 0.000 0.760 357 L CB -0.598 41.477 42.059 0.026 0.000 0.910 357 L HN 0.091 nan 8.230 nan 0.000 0.437 358 A N -0.527 122.282 122.820 -0.018 0.000 1.898 358 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 358 A C 2.460 180.034 177.584 -0.016 0.000 1.181 358 A CA 1.641 53.666 52.037 -0.021 0.000 0.620 358 A CB -1.102 17.883 19.000 -0.026 0.000 0.819 358 A HN 0.520 nan 8.150 nan 0.000 0.442 359 A N -0.070 122.740 122.820 -0.017 0.000 1.908 359 A HA 0.095 4.415 4.320 -0.000 0.000 0.218 359 A C 2.489 180.067 177.584 -0.010 0.000 1.181 359 A CA 2.267 54.295 52.037 -0.014 0.000 0.627 359 A CB -0.974 18.016 19.000 -0.017 0.000 0.818 359 A HN 1.054 nan 8.150 nan 0.000 0.445 360 A N -0.620 122.196 122.820 -0.007 0.000 1.898 360 A HA 0.037 4.357 4.320 -0.000 0.000 0.216 360 A C 2.173 179.756 177.584 -0.003 0.000 1.181 360 A CA 1.662 53.698 52.037 -0.002 0.000 0.620 360 A CB -0.912 18.091 19.000 0.006 0.000 0.819 360 A HN 0.452 nan 8.150 nan 0.000 0.442 361 V N -0.140 119.770 119.914 -0.006 0.000 2.490 361 V HA -0.243 3.877 4.120 -0.000 0.000 0.250 361 V C 2.578 178.665 176.094 -0.011 0.000 1.061 361 V CA 2.188 64.481 62.300 -0.010 0.000 1.064 361 V CB -0.858 30.955 31.823 -0.017 0.000 0.670 361 V HN 0.497 nan 8.190 nan 0.000 0.461 362 R N -0.354 120.140 120.500 -0.010 0.000 2.075 362 R HA -0.139 4.201 4.340 -0.000 0.000 0.226 362 R C 2.472 178.768 176.300 -0.008 0.000 1.114 362 R CA 1.318 57.412 56.100 -0.010 0.000 0.972 362 R CB -0.281 30.013 30.300 -0.010 0.000 0.869 362 R HN 0.444 nan 8.270 nan 0.000 0.437 363 Q N 1.170 120.966 119.800 -0.007 0.000 2.135 363 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 363 Q C 1.890 177.888 176.000 -0.004 0.000 0.981 363 Q CA 1.792 57.592 55.803 -0.005 0.000 0.856 363 Q CB -0.188 28.547 28.738 -0.004 0.000 0.902 363 Q HN 0.159 nan 8.270 nan 0.000 0.425 364 R N -0.504 119.994 120.500 -0.004 0.000 2.092 364 R HA -0.048 4.292 4.340 -0.000 0.000 0.231 364 R C 2.290 178.587 176.300 -0.004 0.000 1.119 364 R CA 1.200 57.298 56.100 -0.003 0.000 0.970 364 R CB -0.150 30.148 30.300 -0.003 0.000 0.864 364 R HN 0.196 nan 8.270 nan 0.000 0.440 365 R N 0.040 120.537 120.500 -0.006 0.000 2.159 365 R HA -0.133 4.206 4.340 -0.000 0.000 0.237 365 R C 1.709 178.006 176.300 -0.005 0.000 1.131 365 R CA 1.496 57.592 56.100 -0.006 0.000 0.982 365 R CB 0.057 30.353 30.300 -0.008 0.000 0.868 365 R HN 0.312 nan 8.270 nan 0.000 0.453 366 E N 0.001 120.199 120.200 -0.004 0.000 2.004 366 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 366 E C 2.071 178.669 176.600 -0.002 0.000 0.987 366 E CA 0.936 57.334 56.400 -0.003 0.000 0.822 366 E CB -0.781 28.917 29.700 -0.003 0.000 0.779 366 E HN 0.020 nan 8.360 nan 0.000 0.458 367 V N 2.071 121.983 119.914 -0.002 0.000 2.409 367 V HA -0.298 3.822 4.120 -0.000 0.000 0.261 367 V C 0.930 177.023 176.094 -0.000 0.000 1.099 367 V CA 1.686 63.985 62.300 -0.001 0.000 1.100 367 V CB -0.943 30.881 31.823 0.000 0.000 0.677 367 V HN 0.202 nan 8.190 nan 0.000 0.460 368 N N -0.707 117.992 118.700 -0.001 0.000 2.366 368 N HA 0.636 5.376 4.740 -0.000 0.000 0.277 368 N C -0.127 175.383 175.510 -0.001 0.000 1.275 368 N CA 0.687 53.736 53.050 -0.001 0.000 0.964 368 N CB 0.355 38.840 38.487 -0.002 0.000 1.167 368 N HN 0.499 nan 8.380 nan 0.000 0.568 369 K N 0.000 120.400 120.400 -0.001 0.000 2.780 369 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 369 K CA 0.000 nan 56.287 nan 0.000 0.838 369 K CB 0.000 nan 32.500 nan 0.000 1.064 369 K HN 0.000 nan 8.250 nan 0.000 0.543