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 3dst_1_A DATA FIRST_RESID 14 DATA SEQUENCE AEAKRLEREQ KLKLYQSATQ AVFQKRQAGE LDESVLELTS QILGANPDFA DATA SEQUENCE TLWNCRREVL QHLETEKSPE ESAALVKAEL GFLESCLRVN PKSYGTWHHR DATA SEQUENCE CWLLSRLPEP NWARELELCA RFLEADERNF HCWDYRRFVA AQAAVAPAEE DATA SEQUENCE LAFTDSLITR NFSNYSSWHY RSCLLPQLHP QPXXXXXXRL PENVLLKELE DATA SEQUENCE LVQNAFFTDP NDQSAWFYHR WLLGAGSGRC ELSVEKSTVL QSELESCKEL DATA SEQUENCE QELEPENKWC LLTIILLMRA LDPLLYEKET LQYFSTLKAV DPMRAAYLDD DATA SEQUENCE LRSKFLLENS VLKMEYA 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.580 177.584 -0.006 0.000 1.274 14 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 14 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 15 E N 0.099 120.296 120.200 -0.005 0.000 2.033 15 E HA 0.296 4.491 4.350 -0.258 0.000 0.189 15 E C 2.288 178.884 176.600 -0.006 0.000 0.979 15 E CA 2.238 58.635 56.400 -0.006 0.000 0.802 15 E CB -1.100 28.597 29.700 -0.005 0.000 0.763 15 E HN 1.609 nan 8.360 nan 0.000 0.449 16 A N 0.963 123.780 122.820 -0.005 0.000 1.972 16 A HA 0.059 4.224 4.320 -0.258 0.000 0.219 16 A C 2.661 180.242 177.584 -0.006 0.000 1.169 16 A CA 3.169 55.203 52.037 -0.005 0.000 0.635 16 A CB -0.786 18.212 19.000 -0.004 0.000 0.810 16 A HN 0.676 nan 8.150 nan 0.000 0.446 17 K N -0.888 119.508 120.400 -0.007 0.000 2.103 17 K HA 0.001 4.167 4.320 -0.258 0.000 0.204 17 K C 2.427 179.021 176.600 -0.011 0.000 1.052 17 K CA 1.986 58.268 56.287 -0.008 0.000 0.945 17 K CB -1.302 31.194 32.500 -0.008 0.000 0.722 17 K HN 0.716 nan 8.250 nan 0.000 0.443 18 R N 0.184 120.678 120.500 -0.011 0.000 2.062 18 R HA 0.319 4.504 4.340 -0.258 0.000 0.229 18 R C 2.976 179.268 176.300 -0.013 0.000 1.128 18 R CA 1.897 57.989 56.100 -0.013 0.000 0.960 18 R CB -1.838 28.455 30.300 -0.012 0.000 0.855 18 R HN 0.867 nan 8.270 nan 0.000 0.432 19 L N 0.430 121.647 121.223 -0.010 0.000 2.131 19 L HA 0.099 4.284 4.340 -0.258 0.000 0.210 19 L C 2.786 179.650 176.870 -0.009 0.000 1.092 19 L CA 3.076 57.910 54.840 -0.009 0.000 0.759 19 L CB -2.011 40.044 42.059 -0.007 0.000 0.903 19 L HN 0.744 nan 8.230 nan 0.000 0.435 20 E N 1.135 121.329 120.200 -0.009 0.000 2.051 20 E HA -0.286 3.909 4.350 -0.258 0.000 0.192 20 E C 2.320 178.914 176.600 -0.011 0.000 0.991 20 E CA 1.643 58.038 56.400 -0.008 0.000 0.799 20 E CB -0.727 28.968 29.700 -0.008 0.000 0.748 20 E HN 0.939 nan 8.360 nan 0.000 0.449 21 R N -0.596 119.894 120.500 -0.017 0.000 2.193 21 R HA 0.165 4.351 4.340 -0.258 0.000 0.213 21 R C 2.390 178.673 176.300 -0.028 0.000 1.055 21 R CA 1.583 57.667 56.100 -0.026 0.000 0.995 21 R CB -0.353 29.926 30.300 -0.036 0.000 0.893 21 R HN 0.425 nan 8.270 nan 0.000 0.459 22 E N 1.579 121.767 120.200 -0.020 0.000 2.106 22 E HA -0.193 4.002 4.350 -0.258 0.000 0.192 22 E C 1.894 178.489 176.600 -0.008 0.000 0.984 22 E CA 1.440 57.830 56.400 -0.016 0.000 0.806 22 E CB -0.448 29.244 29.700 -0.013 0.000 0.750 22 E HN 0.526 nan 8.360 nan 0.000 0.458 23 Q N -0.062 119.735 119.800 -0.005 0.000 2.083 23 Q HA -0.022 4.164 4.340 -0.258 0.000 0.198 23 Q C 2.302 178.308 176.000 0.010 0.000 0.969 23 Q CA 1.447 57.251 55.803 0.002 0.000 0.838 23 Q CB 0.168 28.907 28.738 0.001 0.000 0.900 23 Q HN 0.389 nan 8.270 nan 0.000 0.436 24 K N 0.269 120.673 120.400 0.006 0.000 2.009 24 K HA -0.157 4.008 4.320 -0.258 0.000 0.210 24 K C 2.088 178.714 176.600 0.043 0.000 1.049 24 K CA 1.015 57.314 56.287 0.020 0.000 0.929 24 K CB -0.667 31.832 32.500 -0.002 0.000 0.714 24 K HN 0.271 nan 8.250 nan 0.000 0.440 25 L N 1.280 122.506 121.223 0.005 0.000 1.971 25 L HA -0.279 3.906 4.340 -0.258 0.000 0.215 25 L C 2.525 179.443 176.870 0.080 0.000 1.072 25 L CA 1.738 56.585 54.840 0.012 0.000 0.758 25 L CB -0.337 41.703 42.059 -0.030 0.000 0.889 25 L HN 0.250 nan 8.230 nan 0.000 0.433 26 K N -0.385 120.040 120.400 0.042 0.000 2.063 26 K HA -0.233 3.932 4.320 -0.258 0.000 0.208 26 K C 2.039 178.664 176.600 0.042 0.000 1.048 26 K CA 1.336 57.645 56.287 0.036 0.000 0.928 26 K CB -0.218 32.291 32.500 0.016 0.000 0.713 26 K HN 0.256 nan 8.250 nan 0.000 0.442 27 L N -0.177 121.074 121.223 0.048 0.000 2.109 27 L HA -0.173 4.012 4.340 -0.258 0.000 0.207 27 L C 2.372 179.272 176.870 0.050 0.000 1.086 27 L CA 0.974 55.834 54.840 0.034 0.000 0.760 27 L CB -0.201 41.874 42.059 0.027 0.000 0.910 27 L HN 0.200 nan 8.230 nan 0.000 0.437 28 Y N -0.025 120.254 120.300 -0.035 0.000 2.165 28 Y HA -0.360 4.035 4.550 -0.258 0.000 0.286 28 Y C 2.771 178.643 175.900 -0.047 0.000 1.155 28 Y CA 2.095 60.173 58.100 -0.036 0.000 1.164 28 Y CB -0.271 38.175 38.460 -0.024 0.000 0.978 28 Y HN 0.060 nan 8.280 nan 0.000 0.513 29 Q N -0.451 119.456 119.800 0.179 0.000 2.046 29 Q HA -0.170 4.015 4.340 -0.258 0.000 0.200 29 Q C 2.736 178.705 176.000 -0.051 0.000 0.975 29 Q CA 1.626 57.474 55.803 0.075 0.000 0.836 29 Q CB -0.798 27.992 28.738 0.087 0.000 0.896 29 Q HN 0.843 nan 8.270 nan 0.000 0.428 30 S N 0.565 116.240 115.700 -0.041 0.000 2.371 30 S HA -0.013 4.302 4.470 -0.258 0.000 0.224 30 S C 2.214 176.749 174.600 -0.109 0.000 1.029 30 S CA 1.012 59.175 58.200 -0.062 0.000 0.978 30 S CB -0.556 62.622 63.200 -0.036 0.000 0.833 30 S HN 0.545 nan 8.310 nan 0.000 0.466 31 A N 1.963 124.701 122.820 -0.137 0.000 1.883 31 A HA -0.063 4.102 4.320 -0.258 0.000 0.217 31 A C 2.433 179.849 177.584 -0.281 0.000 1.186 31 A CA 2.209 54.132 52.037 -0.191 0.000 0.624 31 A CB -1.759 17.121 19.000 -0.200 0.000 0.822 31 A HN 0.559 nan 8.150 nan 0.000 0.444 32 T N -0.520 113.810 114.554 -0.372 0.000 2.746 32 T HA -0.182 4.013 4.350 -0.258 0.000 0.267 32 T C 2.085 176.485 174.700 -0.501 0.000 1.039 32 T CA 1.588 63.380 62.100 -0.513 0.000 1.142 32 T CB -0.226 68.348 68.868 -0.489 0.000 0.866 32 T HN 0.580 nan 8.240 nan 0.000 0.444 33 Q N 0.153 119.786 119.800 -0.279 0.000 2.084 33 Q HA -0.086 4.099 4.340 -0.258 0.000 0.202 33 Q C 2.631 178.579 176.000 -0.087 0.000 0.978 33 Q CA 1.407 57.123 55.803 -0.144 0.000 0.844 33 Q CB -0.249 28.448 28.738 -0.069 0.000 0.898 33 Q HN 0.566 nan 8.270 nan 0.000 0.426 34 A N -0.179 122.575 122.820 -0.110 0.000 1.902 34 A HA -0.147 4.019 4.320 -0.258 0.000 0.217 34 A C 2.207 179.751 177.584 -0.067 0.000 1.181 34 A CA 1.463 53.454 52.037 -0.077 0.000 0.623 34 A CB -0.699 18.247 19.000 -0.090 0.000 0.818 34 A HN 0.274 nan 8.150 nan 0.000 0.443 35 V N -0.901 118.941 119.914 -0.120 0.000 2.295 35 V HA -0.221 3.745 4.120 -0.258 0.000 0.246 35 V C 2.366 178.524 176.094 0.107 0.000 1.049 35 V CA 1.941 64.197 62.300 -0.073 0.000 1.024 35 V CB -0.936 30.778 31.823 -0.181 0.000 0.648 35 V HN 0.534 nan 8.190 nan 0.000 0.447 36 F N 1.099 120.993 119.950 -0.094 0.000 2.146 36 F HA -0.162 4.210 4.527 -0.258 0.000 0.298 36 F C 2.864 178.632 175.800 -0.053 0.000 1.096 36 F CA 1.294 59.256 58.000 -0.065 0.000 1.275 36 F CB -1.490 37.490 39.000 -0.033 0.000 1.008 36 F HN 0.302 nan 8.300 nan 0.000 0.480 37 Q N 0.704 120.592 119.800 0.146 0.000 2.061 37 Q HA -0.231 3.955 4.340 -0.258 0.000 0.204 37 Q C 2.193 178.206 176.000 0.022 0.000 0.984 37 Q CA 2.127 57.965 55.803 0.059 0.000 0.846 37 Q CB -1.079 27.677 28.738 0.029 0.000 0.902 37 Q HN 0.448 nan 8.270 nan 0.000 0.421 38 K N -0.506 119.901 120.400 0.011 0.000 2.057 38 K HA -0.105 4.061 4.320 -0.258 0.000 0.207 38 K C 2.457 179.043 176.600 -0.023 0.000 1.049 38 K CA 1.173 57.450 56.287 -0.015 0.000 0.931 38 K CB -0.098 32.383 32.500 -0.031 0.000 0.714 38 K HN 0.447 nan 8.250 nan 0.000 0.440 39 R N 1.376 121.870 120.500 -0.010 0.000 2.066 39 R HA -0.154 4.031 4.340 -0.258 0.000 0.232 39 R C 2.352 178.622 176.300 -0.050 0.000 1.131 39 R CA 1.451 57.529 56.100 -0.036 0.000 0.955 39 R CB -0.107 30.175 30.300 -0.030 0.000 0.851 39 R HN 0.219 nan 8.270 nan 0.000 0.432 40 Q N -0.094 119.682 119.800 -0.041 0.000 2.152 40 Q HA -0.169 4.016 4.340 -0.258 0.000 0.206 40 Q C 1.496 177.474 176.000 -0.037 0.000 0.985 40 Q CA 1.942 57.718 55.803 -0.044 0.000 0.863 40 Q CB -0.106 28.613 28.738 -0.031 0.000 0.904 40 Q HN 0.476 nan 8.270 nan 0.000 0.422 41 A N -0.599 122.203 122.820 -0.031 0.000 2.235 41 A HA 0.228 4.393 4.320 -0.258 0.000 0.208 41 A C 1.390 178.946 177.584 -0.046 0.000 1.172 41 A CA 0.916 52.934 52.037 -0.032 0.000 0.786 41 A CB -0.436 18.549 19.000 -0.024 0.000 0.804 41 A HN 0.616 nan 8.150 nan 0.000 0.479 42 G N -0.517 108.246 108.800 -0.062 0.000 2.153 42 G HA2 -0.269 3.536 3.960 -0.258 0.000 0.252 42 G HA3 -0.269 3.536 3.960 -0.258 0.000 0.252 42 G C -0.055 174.773 174.900 -0.120 0.000 0.994 42 G CA 0.439 45.483 45.100 -0.093 0.000 0.698 42 G HN 0.629 nan 8.290 nan 0.000 0.521 43 E N 0.271 120.418 120.200 -0.089 0.000 1.892 43 E HA 0.381 4.577 4.350 -0.258 0.000 0.271 43 E C 0.766 177.310 176.600 -0.094 0.000 1.146 43 E CA -0.275 56.077 56.400 -0.081 0.000 1.096 43 E CB 0.045 29.715 29.700 -0.049 0.000 1.155 43 E HN 0.449 nan 8.360 nan 0.000 0.458 44 L N 4.126 125.254 121.223 -0.159 0.000 2.387 44 L HA 0.183 4.368 4.340 -0.258 0.000 0.267 44 L C -0.261 176.609 176.870 -0.000 0.000 1.197 44 L CA -0.317 54.450 54.840 -0.122 0.000 1.070 44 L CB -0.831 41.082 42.059 -0.243 0.000 1.349 44 L HN 0.389 nan 8.230 nan 0.000 0.422 45 D N -1.818 118.581 120.400 -0.002 0.000 2.614 45 D HA 0.150 4.635 4.640 -0.258 0.000 0.264 45 D C 0.688 176.984 176.300 -0.008 0.000 1.092 45 D CA -0.865 53.150 54.000 0.023 0.000 1.071 45 D CB 0.626 41.434 40.800 0.014 0.000 1.443 45 D HN 0.246 nan 8.370 nan 0.000 0.528 46 E N -0.606 119.588 120.200 -0.010 0.000 2.455 46 E HA -0.195 4.000 4.350 -0.258 0.000 0.202 46 E C 0.866 177.428 176.600 -0.064 0.000 1.045 46 E CA 1.452 57.831 56.400 -0.036 0.000 0.872 46 E CB -0.218 29.464 29.700 -0.029 0.000 0.792 46 E HN 0.349 nan 8.360 nan 0.000 0.542 47 S N -0.567 115.097 115.700 -0.061 0.000 2.514 47 S HA 0.048 4.363 4.470 -0.258 0.000 0.223 47 S C 1.730 176.271 174.600 -0.098 0.000 1.046 47 S CA 0.315 58.469 58.200 -0.076 0.000 0.914 47 S CB -0.198 62.967 63.200 -0.057 0.000 0.807 47 S HN 0.161 nan 8.310 nan 0.000 0.497 48 V N 2.541 122.395 119.914 -0.099 0.000 2.477 48 V HA -0.388 3.578 4.120 -0.258 0.000 0.216 48 V C 2.365 178.361 176.094 -0.163 0.000 0.995 48 V CA 2.512 64.739 62.300 -0.121 0.000 1.088 48 V CB -1.677 30.090 31.823 -0.092 0.000 0.980 48 V HN 0.496 nan 8.190 nan 0.000 0.487 49 L N -0.299 120.834 121.223 -0.150 0.000 2.046 49 L HA -0.117 4.069 4.340 -0.258 0.000 0.208 49 L C 2.475 179.190 176.870 -0.258 0.000 1.077 49 L CA 2.384 57.097 54.840 -0.210 0.000 0.747 49 L CB -1.203 40.759 42.059 -0.163 0.000 0.896 49 L HN 0.679 nan 8.230 nan 0.000 0.432 50 E N -0.537 119.551 120.200 -0.187 0.000 2.047 50 E HA -0.187 4.008 4.350 -0.258 0.000 0.191 50 E C 2.114 178.606 176.600 -0.181 0.000 0.987 50 E CA 1.146 57.442 56.400 -0.172 0.000 0.799 50 E CB -0.299 29.331 29.700 -0.117 0.000 0.752 50 E HN 0.141 nan 8.360 nan 0.000 0.449 51 L N 0.894 122.012 121.223 -0.175 0.000 1.989 51 L HA -0.151 4.035 4.340 -0.258 0.000 0.211 51 L C 2.631 179.355 176.870 -0.243 0.000 1.071 51 L CA 2.481 57.209 54.840 -0.188 0.000 0.749 51 L CB -1.779 40.171 42.059 -0.182 0.000 0.890 51 L HN 0.455 nan 8.230 nan 0.000 0.431 52 T N -3.511 110.869 114.554 -0.289 0.000 2.833 52 T HA -0.167 4.028 4.350 -0.258 0.000 0.269 52 T C 2.061 176.567 174.700 -0.323 0.000 1.054 52 T CA 1.314 63.198 62.100 -0.360 0.000 1.135 52 T CB -0.731 67.893 68.868 -0.406 0.000 0.869 52 T HN 0.417 nan 8.240 nan 0.000 0.466 53 S N 1.928 117.420 115.700 -0.348 0.000 2.399 53 S HA -0.208 4.107 4.470 -0.258 0.000 0.231 53 S C 2.183 176.773 174.600 -0.017 0.000 1.022 53 S CA 0.996 59.041 58.200 -0.259 0.000 0.983 53 S CB -0.672 62.251 63.200 -0.462 0.000 0.803 53 S HN 0.667 nan 8.310 nan 0.000 0.480 54 Q N 0.402 120.147 119.800 -0.092 0.000 2.167 54 Q HA 0.134 4.319 4.340 -0.258 0.000 0.202 54 Q C 2.077 178.055 176.000 -0.037 0.000 0.970 54 Q CA 1.509 57.283 55.803 -0.048 0.000 0.855 54 Q CB -0.301 28.392 28.738 -0.075 0.000 0.911 54 Q HN 0.657 nan 8.270 nan 0.000 0.438 55 I N -0.281 120.219 120.570 -0.117 0.000 2.429 55 I HA -0.171 3.844 4.170 -0.258 0.000 0.247 55 I C 1.907 178.012 176.117 -0.020 0.000 1.099 55 I CA 0.594 61.823 61.300 -0.119 0.000 1.422 55 I CB -0.025 37.760 38.000 -0.358 0.000 1.112 55 I HN 0.107 nan 8.210 nan 0.000 0.430 56 L N 0.824 121.971 121.223 -0.126 0.000 2.191 56 L HA -0.101 4.084 4.340 -0.258 0.000 0.212 56 L C 2.617 179.466 176.870 -0.036 0.000 1.103 56 L CA 1.197 55.936 54.840 -0.169 0.000 0.769 56 L CB -1.018 40.754 42.059 -0.478 0.000 0.908 56 L HN 0.349 nan 8.230 nan 0.000 0.438 57 G N -0.002 108.821 108.800 0.039 0.000 2.529 57 G HA2 -0.335 3.470 3.960 -0.258 0.000 0.219 57 G HA3 -0.335 3.470 3.960 -0.258 0.000 0.219 57 G C 1.642 176.558 174.900 0.028 0.000 1.177 57 G CA 0.994 46.114 45.100 0.033 0.000 0.773 57 G HN 0.498 nan 8.290 nan 0.000 0.573 58 A N -0.590 122.267 122.820 0.062 0.000 2.030 58 A HA 0.232 4.398 4.320 -0.258 0.000 0.215 58 A C 1.408 179.038 177.584 0.077 0.000 1.164 58 A CA 0.972 53.046 52.037 0.063 0.000 0.697 58 A CB 0.095 19.140 19.000 0.075 0.000 0.827 58 A HN 0.335 nan 8.150 nan 0.000 0.457 59 N N -0.360 118.415 118.700 0.125 0.000 2.765 59 N HA 0.225 4.810 4.740 -0.258 0.000 0.277 59 N C -2.398 173.209 175.510 0.162 0.000 1.750 59 N CA -1.818 51.328 53.050 0.161 0.000 0.827 59 N CB 1.105 39.766 38.487 0.290 0.000 1.200 59 N HN 0.037 nan 8.380 nan 0.000 0.494 60 P HA 0.015 nan 4.420 nan 0.000 0.230 60 P C -0.047 177.487 177.300 0.390 0.000 1.158 60 P CA 0.784 64.035 63.100 0.253 0.000 0.769 60 P CB 0.516 32.362 31.700 0.245 0.000 0.807 61 D N -0.984 119.579 120.400 0.272 0.000 2.340 61 D HA 0.012 4.497 4.640 -0.258 0.000 0.220 61 D C 0.324 176.811 176.300 0.313 0.000 1.039 61 D CA -0.067 54.101 54.000 0.280 0.000 0.866 61 D CB -0.705 40.207 40.800 0.187 0.000 0.913 61 D HN 0.272 nan 8.370 nan 0.000 0.523 62 F N 1.383 121.402 119.950 0.115 0.000 2.679 62 F HA 0.172 4.544 4.527 -0.258 0.000 0.351 62 F C 1.592 177.436 175.800 0.073 0.000 1.279 62 F CA -0.917 57.124 58.000 0.067 0.000 1.227 62 F CB 0.448 39.447 39.000 -0.002 0.000 1.623 62 F HN -0.076 nan 8.300 nan 0.000 0.666 63 A N 2.453 125.554 122.820 0.469 0.000 1.940 63 A HA -0.200 3.965 4.320 -0.258 0.000 0.219 63 A C 2.166 179.907 177.584 0.261 0.000 1.176 63 A CA 2.308 54.578 52.037 0.389 0.000 0.631 63 A CB -0.820 18.352 19.000 0.286 0.000 0.814 63 A HN 0.625 nan 8.150 nan 0.000 0.446 64 T N 0.463 115.174 114.554 0.261 0.000 2.833 64 T HA -0.070 4.125 4.350 -0.258 0.000 0.269 64 T C 1.699 176.344 174.700 -0.090 0.000 1.054 64 T CA 1.352 63.522 62.100 0.115 0.000 1.135 64 T CB -0.343 68.666 68.868 0.235 0.000 0.869 64 T HN 0.414 nan 8.240 nan 0.000 0.466 65 L N -1.165 119.841 121.223 -0.361 0.000 2.141 65 L HA -0.034 4.152 4.340 -0.258 0.000 0.209 65 L C 2.338 178.979 176.870 -0.381 0.000 1.094 65 L CA 1.243 55.771 54.840 -0.520 0.000 0.763 65 L CB -0.550 40.985 42.059 -0.873 0.000 0.908 65 L HN 0.402 nan 8.230 nan 0.000 0.437 66 W N 0.632 121.804 121.300 -0.213 0.000 2.388 66 W HA -0.146 4.359 4.660 -0.258 0.000 0.294 66 W C 2.493 178.844 176.519 -0.280 0.000 1.212 66 W CA 0.316 57.477 57.345 -0.307 0.000 1.271 66 W CB -0.376 28.938 29.460 -0.242 0.000 1.126 66 W HN 0.200 nan 8.180 nan 0.000 0.535 67 N N -0.019 118.705 118.700 0.040 0.000 2.104 67 N HA -0.167 4.418 4.740 -0.258 0.000 0.190 67 N C 1.503 176.966 175.510 -0.079 0.000 1.024 67 N CA 1.804 54.831 53.050 -0.038 0.000 0.853 67 N CB -1.231 37.251 38.487 -0.007 0.000 1.008 67 N HN 0.140 nan 8.380 nan 0.000 0.424 68 C N 0.974 120.217 119.300 -0.096 0.000 2.429 68 C HA -0.013 4.292 4.460 -0.258 0.000 0.277 68 C C 2.643 177.575 174.990 -0.097 0.000 1.262 68 C CA 0.295 59.252 59.018 -0.102 0.000 1.733 68 C CB -0.893 26.768 27.740 -0.131 0.000 2.010 68 C HN 0.466 nan 8.230 nan 0.000 0.483 69 R N 0.406 120.834 120.500 -0.120 0.000 2.075 69 R HA -0.072 4.114 4.340 -0.258 0.000 0.232 69 R C 2.485 178.791 176.300 0.010 0.000 1.126 69 R CA 1.138 57.199 56.100 -0.065 0.000 0.963 69 R CB -0.297 29.954 30.300 -0.082 0.000 0.858 69 R HN 0.590 nan 8.270 nan 0.000 0.435 70 R N 0.743 121.194 120.500 -0.082 0.000 2.081 70 R HA -0.144 4.041 4.340 -0.258 0.000 0.235 70 R C 2.124 178.419 176.300 -0.009 0.000 1.131 70 R CA 1.498 57.452 56.100 -0.243 0.000 0.960 70 R CB -0.178 29.674 30.300 -0.746 0.000 0.856 70 R HN 0.363 nan 8.270 nan 0.000 0.436 71 E N 0.124 120.317 120.200 -0.011 0.000 2.077 71 E HA -0.162 4.033 4.350 -0.258 0.000 0.193 71 E C 2.053 178.708 176.600 0.091 0.000 0.989 71 E CA 1.350 57.777 56.400 0.046 0.000 0.800 71 E CB -0.002 29.699 29.700 0.001 0.000 0.746 71 E HN 0.082 nan 8.360 nan 0.000 0.452 72 V N 1.267 121.219 119.914 0.063 0.000 2.295 72 V HA -0.264 3.701 4.120 -0.258 0.000 0.246 72 V C 2.283 178.467 176.094 0.150 0.000 1.049 72 V CA 1.555 63.910 62.300 0.091 0.000 1.024 72 V CB -0.413 31.430 31.823 0.033 0.000 0.648 72 V HN 0.265 nan 8.190 nan 0.000 0.447 73 L N -0.691 120.632 121.223 0.166 0.000 2.083 73 L HA -0.232 3.954 4.340 -0.258 0.000 0.209 73 L C 2.683 179.683 176.870 0.217 0.000 1.083 73 L CA 1.580 56.544 54.840 0.208 0.000 0.752 73 L CB -0.599 41.648 42.059 0.314 0.000 0.899 73 L HN 0.377 nan 8.230 nan 0.000 0.433 74 Q N -0.991 118.967 119.800 0.264 0.000 2.050 74 Q HA -0.275 3.910 4.340 -0.258 0.000 0.202 74 Q C 2.175 178.274 176.000 0.166 0.000 0.980 74 Q CA 1.941 57.881 55.803 0.228 0.000 0.840 74 Q CB -0.242 28.649 28.738 0.256 0.000 0.898 74 Q HN 0.511 nan 8.270 nan 0.000 0.424 75 H N 0.664 119.782 119.070 0.081 0.000 2.321 75 H HA -0.070 4.331 4.556 -0.258 0.000 0.300 75 H C 1.818 177.171 175.328 0.042 0.000 1.087 75 H CA 1.550 57.629 56.048 0.051 0.000 1.319 75 H CB -0.177 29.607 29.762 0.035 0.000 1.379 75 H HN 0.110 nan 8.280 nan 0.000 0.501 76 L N 0.028 121.258 121.223 0.012 0.000 2.141 76 L HA -0.125 4.060 4.340 -0.258 0.000 0.209 76 L C 2.516 179.352 176.870 -0.057 0.000 1.094 76 L CA 1.498 56.308 54.840 -0.050 0.000 0.763 76 L CB -0.456 41.625 42.059 0.037 0.000 0.908 76 L HN 0.395 nan 8.230 nan 0.000 0.437 77 E N 0.615 120.808 120.200 -0.011 0.000 2.097 77 E HA -0.268 3.927 4.350 -0.258 0.000 0.196 77 E C 2.038 178.611 176.600 -0.045 0.000 1.000 77 E CA 2.372 58.764 56.400 -0.012 0.000 0.804 77 E CB -0.032 29.678 29.700 0.016 0.000 0.740 77 E HN 0.516 nan 8.360 nan 0.000 0.454 78 T N -2.742 111.765 114.554 -0.079 0.000 3.023 78 T HA 0.002 4.197 4.350 -0.258 0.000 0.266 78 T C 1.783 176.416 174.700 -0.111 0.000 1.093 78 T CA 1.180 63.228 62.100 -0.086 0.000 1.129 78 T CB -0.011 68.805 68.868 -0.087 0.000 0.899 78 T HN 0.198 nan 8.240 nan 0.000 0.491 79 E N 0.212 120.317 120.200 -0.158 0.000 2.389 79 E HA 0.181 4.376 4.350 -0.258 0.000 0.199 79 E C 0.319 176.872 176.600 -0.078 0.000 0.978 79 E CA 0.053 56.368 56.400 -0.142 0.000 0.912 79 E CB 0.479 30.041 29.700 -0.230 0.000 0.907 79 E HN 0.415 nan 8.360 nan 0.000 0.494 80 K N 0.668 121.030 120.400 -0.063 0.000 2.139 80 K HA 0.285 4.451 4.320 -0.258 0.000 0.243 80 K C 0.007 176.589 176.600 -0.030 0.000 0.983 80 K CA -0.450 55.815 56.287 -0.037 0.000 0.890 80 K CB 1.705 34.190 32.500 -0.026 0.000 1.090 80 K HN -0.002 nan 8.250 nan 0.000 0.445 81 S N 0.449 116.136 115.700 -0.022 0.000 2.589 81 S HA 0.086 4.401 4.470 -0.258 0.000 0.265 81 S C -1.825 172.764 174.600 -0.018 0.000 1.342 81 S CA -0.934 57.255 58.200 -0.019 0.000 1.005 81 S CB 0.543 63.734 63.200 -0.016 0.000 0.909 81 S HN 0.294 nan 8.310 nan 0.000 0.555 82 P HA -0.146 nan 4.420 nan 0.000 0.217 82 P C 1.187 178.476 177.300 -0.018 0.000 1.162 82 P CA 1.418 64.507 63.100 -0.019 0.000 0.901 82 P CB 0.037 31.726 31.700 -0.019 0.000 0.793 83 E N -1.005 119.186 120.200 -0.016 0.000 2.318 83 E HA -0.054 4.141 4.350 -0.258 0.000 0.193 83 E C 1.891 178.484 176.600 -0.011 0.000 0.998 83 E CA 0.574 56.966 56.400 -0.014 0.000 0.859 83 E CB -0.475 29.216 29.700 -0.013 0.000 0.812 83 E HN 0.432 nan 8.360 nan 0.000 0.492 84 E N 0.407 120.600 120.200 -0.011 0.000 2.077 84 E HA -0.095 4.100 4.350 -0.258 0.000 0.193 84 E C 2.006 178.603 176.600 -0.005 0.000 0.989 84 E CA 1.066 57.461 56.400 -0.008 0.000 0.800 84 E CB 0.026 29.721 29.700 -0.009 0.000 0.746 84 E HN 0.004 nan 8.360 nan 0.000 0.452 85 S N 0.323 116.019 115.700 -0.008 0.000 2.368 85 S HA -0.153 4.162 4.470 -0.258 0.000 0.225 85 S C 2.067 176.665 174.600 -0.005 0.000 1.030 85 S CA 0.972 59.170 58.200 -0.004 0.000 0.999 85 S CB -0.150 63.043 63.200 -0.011 0.000 0.844 85 S HN 0.388 nan 8.310 nan 0.000 0.459 86 A N 1.262 124.074 122.820 -0.013 0.000 1.933 86 A HA 0.093 4.258 4.320 -0.258 0.000 0.218 86 A C 2.289 179.868 177.584 -0.008 0.000 1.175 86 A CA 1.710 53.737 52.037 -0.017 0.000 0.628 86 A CB -0.922 18.064 19.000 -0.023 0.000 0.814 86 A HN 0.523 nan 8.150 nan 0.000 0.444 87 A N -0.869 121.949 122.820 -0.004 0.000 1.930 87 A HA 0.031 4.196 4.320 -0.258 0.000 0.217 87 A C 2.027 179.618 177.584 0.011 0.000 1.175 87 A CA 1.587 53.625 52.037 0.002 0.000 0.627 87 A CB -0.466 18.534 19.000 -0.000 0.000 0.815 87 A HN 0.430 nan 8.150 nan 0.000 0.443 88 L N 0.267 121.499 121.223 0.015 0.000 2.093 88 L HA -0.118 4.067 4.340 -0.258 0.000 0.208 88 L C 2.719 179.617 176.870 0.048 0.000 1.085 88 L CA 2.105 56.963 54.840 0.029 0.000 0.755 88 L CB -0.544 41.535 42.059 0.034 0.000 0.904 88 L HN 0.408 nan 8.230 nan 0.000 0.435 89 V N -3.463 116.472 119.914 0.035 0.000 2.379 89 V HA -0.210 3.755 4.120 -0.258 0.000 0.245 89 V C 2.369 178.484 176.094 0.036 0.000 1.044 89 V CA 1.438 63.760 62.300 0.036 0.000 1.036 89 V CB -0.874 30.947 31.823 -0.003 0.000 0.664 89 V HN 0.368 nan 8.190 nan 0.000 0.453 90 K N 1.097 121.510 120.400 0.021 0.000 2.097 90 K HA 0.046 4.211 4.320 -0.258 0.000 0.205 90 K C 2.435 179.064 176.600 0.048 0.000 1.050 90 K CA 1.446 57.746 56.287 0.022 0.000 0.938 90 K CB -0.491 32.014 32.500 0.008 0.000 0.718 90 K HN 0.604 nan 8.250 nan 0.000 0.442 91 A N 1.365 124.217 122.820 0.054 0.000 1.898 91 A HA -0.204 3.961 4.320 -0.258 0.000 0.216 91 A C 2.037 179.700 177.584 0.133 0.000 1.181 91 A CA 1.633 53.714 52.037 0.072 0.000 0.620 91 A CB -0.346 18.680 19.000 0.042 0.000 0.819 91 A HN 0.221 nan 8.150 nan 0.000 0.442 92 E N 0.152 120.439 120.200 0.145 0.000 2.077 92 E HA -0.116 4.079 4.350 -0.258 0.000 0.193 92 E C 1.842 178.584 176.600 0.237 0.000 0.989 92 E CA 1.081 57.629 56.400 0.246 0.000 0.800 92 E CB -0.370 29.470 29.700 0.233 0.000 0.746 92 E HN 0.611 nan 8.360 nan 0.000 0.452 93 L N -0.775 120.525 121.223 0.128 0.000 2.046 93 L HA -0.098 4.087 4.340 -0.258 0.000 0.208 93 L C 2.415 179.330 176.870 0.076 0.000 1.077 93 L CA 1.301 56.185 54.840 0.074 0.000 0.747 93 L CB -0.672 41.409 42.059 0.036 0.000 0.896 93 L HN 0.304 nan 8.230 nan 0.000 0.432 94 G N -0.573 108.289 108.800 0.103 0.000 2.402 94 G HA2 -0.306 3.499 3.960 -0.258 0.000 0.216 94 G HA3 -0.306 3.499 3.960 -0.258 0.000 0.216 94 G C 1.454 176.434 174.900 0.134 0.000 1.162 94 G CA 0.405 45.563 45.100 0.096 0.000 0.777 94 G HN 0.283 nan 8.290 nan 0.000 0.539 95 F N 1.335 121.314 119.950 0.048 0.000 2.102 95 F HA 0.040 4.412 4.527 -0.257 0.000 0.298 95 F C 2.393 178.241 175.800 0.081 0.000 1.105 95 F CA 1.093 59.132 58.000 0.065 0.000 1.239 95 F CB -0.401 38.654 39.000 0.091 0.000 0.991 95 F HN 0.045 nan 8.300 nan 0.000 0.474 96 L N 0.150 121.356 121.223 -0.030 0.000 2.012 96 L HA -0.244 3.942 4.340 -0.258 0.000 0.210 96 L C 2.589 179.293 176.870 -0.275 0.000 1.073 96 L CA 2.045 56.764 54.840 -0.202 0.000 0.748 96 L CB -0.785 41.205 42.059 -0.115 0.000 0.891 96 L HN 0.251 nan 8.230 nan 0.000 0.431 97 E N -0.196 119.913 120.200 -0.152 0.000 2.110 97 E HA -0.230 3.965 4.350 -0.258 0.000 0.193 97 E C 2.270 178.828 176.600 -0.070 0.000 0.988 97 E CA 1.436 57.779 56.400 -0.095 0.000 0.804 97 E CB 0.087 29.791 29.700 0.007 0.000 0.745 97 E HN 0.529 nan 8.360 nan 0.000 0.458 98 S N -0.269 115.377 115.700 -0.090 0.000 2.382 98 S HA -0.176 4.139 4.470 -0.258 0.000 0.228 98 S C 2.277 176.793 174.600 -0.140 0.000 1.027 98 S CA 1.181 59.333 58.200 -0.079 0.000 0.991 98 S CB -0.737 62.440 63.200 -0.038 0.000 0.823 98 S HN 0.409 nan 8.310 nan 0.000 0.469 99 C N 1.323 120.457 119.300 -0.278 0.000 2.429 99 C HA 0.153 4.458 4.460 -0.258 0.000 0.277 99 C C 2.716 177.578 174.990 -0.213 0.000 1.262 99 C CA 0.618 59.473 59.018 -0.271 0.000 1.733 99 C CB -1.616 25.909 27.740 -0.358 0.000 2.010 99 C HN 0.603 nan 8.230 nan 0.000 0.483 100 L N 0.081 121.133 121.223 -0.285 0.000 2.093 100 L HA -0.130 4.055 4.340 -0.258 0.000 0.208 100 L C 2.839 179.725 176.870 0.028 0.000 1.085 100 L CA 1.333 55.977 54.840 -0.327 0.000 0.755 100 L CB -0.608 41.029 42.059 -0.703 0.000 0.904 100 L HN 0.336 nan 8.230 nan 0.000 0.435 101 R N -0.258 120.301 120.500 0.099 0.000 2.091 101 R HA -0.176 4.009 4.340 -0.258 0.000 0.238 101 R C 2.284 178.604 176.300 0.033 0.000 1.136 101 R CA 1.905 58.056 56.100 0.086 0.000 0.959 101 R CB -0.576 29.729 30.300 0.009 0.000 0.856 101 R HN 0.422 nan 8.270 nan 0.000 0.437 102 V N -1.041 118.869 119.914 -0.007 0.000 2.346 102 V HA -0.019 3.946 4.120 -0.258 0.000 0.244 102 V C 0.655 176.744 176.094 -0.007 0.000 1.037 102 V CA 1.236 63.529 62.300 -0.010 0.000 1.029 102 V CB -0.396 31.415 31.823 -0.020 0.000 0.663 102 V HN 0.193 nan 8.190 nan 0.000 0.454 103 N N 1.507 120.189 118.700 -0.030 0.000 2.664 103 N HA 0.402 4.987 4.740 -0.258 0.000 0.257 103 N C -2.273 173.188 175.510 -0.081 0.000 1.108 103 N CA -2.150 50.876 53.050 -0.040 0.000 0.822 103 N CB 1.633 40.097 38.487 -0.039 0.000 1.199 103 N HN 0.219 nan 8.380 nan 0.000 0.529 104 P HA 0.069 nan 4.420 nan 0.000 0.247 104 P C -0.130 177.194 177.300 0.040 0.000 1.225 104 P CA 0.612 63.730 63.100 0.030 0.000 0.768 104 P CB 0.191 32.043 31.700 0.253 0.000 1.020 105 K N -0.778 119.520 120.400 -0.170 0.000 2.438 105 K HA 0.147 4.312 4.320 -0.258 0.000 0.205 105 K C 0.498 176.654 176.600 -0.740 0.000 1.033 105 K CA -0.096 55.842 56.287 -0.583 0.000 1.089 105 K CB 0.597 32.888 32.500 -0.348 0.000 0.857 105 K HN -0.080 nan 8.250 nan 0.000 0.522 106 S N 0.335 115.823 115.700 -0.354 0.000 2.481 106 S HA 0.078 4.393 4.470 -0.258 0.000 0.276 106 S C 0.905 175.448 174.600 -0.094 0.000 1.247 106 S CA -0.453 57.644 58.200 -0.172 0.000 1.053 106 S CB 0.256 63.430 63.200 -0.044 0.000 0.925 106 S HN 0.214 nan 8.310 nan 0.000 0.491 107 Y N 4.074 124.408 120.300 0.057 0.000 2.207 107 Y HA -0.018 4.377 4.550 -0.259 0.000 0.287 107 Y C 2.527 178.483 175.900 0.093 0.000 1.156 107 Y CA 1.741 59.947 58.100 0.177 0.000 1.182 107 Y CB -0.793 37.781 38.460 0.190 0.000 0.979 107 Y HN 0.816 nan 8.280 nan 0.000 0.521 108 G N -1.302 107.604 108.800 0.176 0.000 2.408 108 G HA2 -0.206 3.600 3.960 -0.258 0.000 0.217 108 G HA3 -0.206 3.600 3.960 -0.258 0.000 0.217 108 G C 1.714 176.243 174.900 -0.618 0.000 1.150 108 G CA 1.499 46.556 45.100 -0.071 0.000 0.776 108 G HN 0.339 nan 8.290 nan 0.000 0.542 109 T N 0.244 114.460 114.554 -0.564 0.000 2.701 109 T HA -0.152 4.043 4.350 -0.258 0.000 0.263 109 T C 2.014 176.312 174.700 -0.670 0.000 1.040 109 T CA 1.285 62.864 62.100 -0.868 0.000 1.147 109 T CB -0.335 68.191 68.868 -0.570 0.000 0.865 109 T HN 0.528 nan 8.240 nan 0.000 0.426 110 W N 0.910 121.979 121.300 -0.386 0.000 2.363 110 W HA -0.076 4.431 4.660 -0.256 0.000 0.296 110 W C 2.536 178.917 176.519 -0.231 0.000 1.212 110 W CA 0.906 58.041 57.345 -0.350 0.000 1.260 110 W CB -0.452 28.868 29.460 -0.233 0.000 1.131 110 W HN 0.428 nan 8.180 nan 0.000 0.530 111 H N -1.280 117.798 119.070 0.014 0.000 2.389 111 H HA -0.211 4.190 4.556 -0.258 0.000 0.299 111 H C 2.211 177.523 175.328 -0.025 0.000 1.081 111 H CA 1.957 58.007 56.048 0.002 0.000 1.345 111 H CB -0.411 29.370 29.762 0.032 0.000 1.393 111 H HN 0.248 nan 8.280 nan 0.000 0.520 112 H N 0.836 119.677 119.070 -0.381 0.000 2.387 112 H HA -0.128 4.274 4.556 -0.258 0.000 0.299 112 H C 2.596 177.828 175.328 -0.160 0.000 1.090 112 H CA 1.423 57.252 56.048 -0.365 0.000 1.332 112 H CB 0.108 29.461 29.762 -0.682 0.000 1.386 112 H HN 0.297 nan 8.280 nan 0.000 0.516 113 R N -0.080 120.269 120.500 -0.253 0.000 2.073 113 R HA -0.116 4.069 4.340 -0.258 0.000 0.234 113 R C 2.728 179.020 176.300 -0.014 0.000 1.134 113 R CA 1.671 57.664 56.100 -0.179 0.000 0.952 113 R CB -0.415 29.697 30.300 -0.313 0.000 0.850 113 R HN 0.322 nan 8.270 nan 0.000 0.433 114 C N -0.588 118.676 119.300 -0.060 0.000 2.413 114 C HA -0.146 4.159 4.460 -0.258 0.000 0.276 114 C C 2.271 177.216 174.990 -0.074 0.000 1.236 114 C CA 0.642 59.544 59.018 -0.193 0.000 1.735 114 C CB -1.308 26.105 27.740 -0.544 0.000 2.031 114 C HN 0.758 nan 8.230 nan 0.000 0.474 115 W N 1.145 122.219 121.300 -0.377 0.000 2.335 115 W HA -0.162 4.343 4.660 -0.258 0.000 0.311 115 W C 2.228 178.660 176.519 -0.146 0.000 1.213 115 W CA 1.464 58.646 57.345 -0.271 0.000 1.274 115 W CB -0.573 28.680 29.460 -0.344 0.000 1.148 115 W HN 0.232 nan 8.180 nan 0.000 0.498 116 L N 0.445 121.684 121.223 0.028 0.000 1.994 116 L HA -0.218 3.967 4.340 -0.258 0.000 0.208 116 L C 2.414 179.192 176.870 -0.153 0.000 1.071 116 L CA 1.850 56.613 54.840 -0.127 0.000 0.745 116 L CB -1.234 40.795 42.059 -0.049 0.000 0.892 116 L HN 0.033 nan 8.230 nan 0.000 0.431 117 L N -1.058 120.173 121.223 0.013 0.000 2.093 117 L HA -0.146 4.039 4.340 -0.258 0.000 0.208 117 L C 2.498 179.440 176.870 0.120 0.000 1.085 117 L CA 1.586 56.456 54.840 0.049 0.000 0.755 117 L CB -1.320 40.901 42.059 0.269 0.000 0.904 117 L HN 0.335 nan 8.230 nan 0.000 0.435 118 S N -0.521 115.306 115.700 0.212 0.000 2.419 118 S HA -0.143 4.173 4.470 -0.258 0.000 0.233 118 S C 1.977 176.560 174.600 -0.029 0.000 1.016 118 S CA 0.927 59.239 58.200 0.188 0.000 0.974 118 S CB -0.140 63.163 63.200 0.171 0.000 0.786 118 S HN 0.393 nan 8.310 nan 0.000 0.492 119 R N -0.085 120.285 120.500 -0.216 0.000 2.193 119 R HA 0.098 4.283 4.340 -0.258 0.000 0.213 119 R C -0.473 175.725 176.300 -0.170 0.000 1.055 119 R CA 0.366 56.301 56.100 -0.276 0.000 0.995 119 R CB -0.054 29.938 30.300 -0.515 0.000 0.893 119 R HN 0.195 nan 8.270 nan 0.000 0.459 120 L N 1.347 122.485 121.223 -0.143 0.000 2.350 120 L HA 0.237 4.422 4.340 -0.258 0.000 0.275 120 L C -1.766 175.044 176.870 -0.101 0.000 1.099 120 L CA -1.853 52.906 54.840 -0.135 0.000 0.808 120 L CB 1.123 43.077 42.059 -0.175 0.000 1.149 120 L HN -0.037 nan 8.230 nan 0.000 0.442 121 P HA 0.181 nan 4.420 nan 0.000 0.323 121 P C -0.874 176.397 177.300 -0.049 0.000 1.588 121 P CA -0.117 62.952 63.100 -0.052 0.000 1.400 121 P CB 0.697 32.370 31.700 -0.045 0.000 1.638 122 E N 1.014 121.169 120.200 -0.074 0.000 2.222 122 E HA 0.617 4.813 4.350 -0.258 0.000 0.267 122 E C -2.842 173.632 176.600 -0.210 0.000 0.884 122 E CA -2.290 54.043 56.400 -0.112 0.000 0.764 122 E CB 1.958 31.609 29.700 -0.083 0.000 1.169 122 E HN -0.068 nan 8.360 nan 0.000 0.413 123 P HA 0.216 nan 4.420 nan 0.000 0.285 123 P C -0.799 176.118 177.300 -0.638 0.000 1.280 123 P CA -0.910 61.833 63.100 -0.595 0.000 0.862 123 P CB 0.671 31.757 31.700 -1.022 0.000 1.153 124 N N 0.585 119.002 118.700 -0.472 0.000 2.719 124 N HA 0.067 4.652 4.740 -0.258 0.000 0.243 124 N C 0.326 175.702 175.510 -0.223 0.000 1.104 124 N CA -0.246 52.641 53.050 -0.273 0.000 0.981 124 N CB -0.417 37.989 38.487 -0.136 0.000 1.290 124 N HN 0.442 nan 8.380 nan 0.000 0.513 125 W N 2.455 123.735 121.300 -0.033 0.000 2.402 125 W HA -0.039 4.466 4.660 -0.257 0.000 0.286 125 W C 2.154 178.646 176.519 -0.046 0.000 1.221 125 W CA 0.588 57.899 57.345 -0.056 0.000 1.257 125 W CB 0.026 29.425 29.460 -0.102 0.000 1.120 125 W HN 0.608 nan 8.180 nan 0.000 0.551 126 A N 0.772 123.695 122.820 0.172 0.000 1.908 126 A HA -0.250 3.915 4.320 -0.258 0.000 0.218 126 A C 1.982 179.615 177.584 0.082 0.000 1.181 126 A CA 1.892 53.986 52.037 0.095 0.000 0.627 126 A CB -0.912 18.122 19.000 0.058 0.000 0.818 126 A HN 0.331 nan 8.150 nan 0.000 0.445 127 R N -0.501 120.042 120.500 0.072 0.000 2.105 127 R HA -0.159 4.026 4.340 -0.258 0.000 0.239 127 R C 1.755 178.129 176.300 0.123 0.000 1.135 127 R CA 1.649 57.792 56.100 0.072 0.000 0.967 127 R CB -0.200 30.123 30.300 0.038 0.000 0.861 127 R HN 0.484 nan 8.270 nan 0.000 0.442 128 E N 0.724 121.029 120.200 0.175 0.000 2.106 128 E HA -0.158 4.037 4.350 -0.258 0.000 0.192 128 E C 2.092 178.825 176.600 0.221 0.000 0.984 128 E CA 0.798 57.365 56.400 0.280 0.000 0.806 128 E CB -0.147 29.802 29.700 0.415 0.000 0.750 128 E HN 0.425 nan 8.360 nan 0.000 0.458 129 L N 0.702 121.997 121.223 0.119 0.000 2.141 129 L HA -0.168 4.017 4.340 -0.258 0.000 0.209 129 L C 2.494 179.371 176.870 0.012 0.000 1.094 129 L CA 0.963 55.807 54.840 0.007 0.000 0.763 129 L CB -0.156 41.869 42.059 -0.057 0.000 0.908 129 L HN 0.072 nan 8.230 nan 0.000 0.437 130 E N 0.799 121.037 120.200 0.064 0.000 2.072 130 E HA -0.225 3.970 4.350 -0.258 0.000 0.190 130 E C 2.125 178.799 176.600 0.124 0.000 0.982 130 E CA 1.008 57.452 56.400 0.073 0.000 0.803 130 E CB -0.266 29.475 29.700 0.067 0.000 0.755 130 E HN 0.347 nan 8.360 nan 0.000 0.453 131 L N -0.119 121.213 121.223 0.181 0.000 2.043 131 L HA -0.270 3.915 4.340 -0.258 0.000 0.212 131 L C 2.231 179.325 176.870 0.373 0.000 1.075 131 L CA 1.960 56.975 54.840 0.291 0.000 0.752 131 L CB -0.403 41.847 42.059 0.318 0.000 0.891 131 L HN 0.322 nan 8.230 nan 0.000 0.432 132 C N -0.382 119.081 119.300 0.271 0.000 2.432 132 C HA -0.154 4.152 4.460 -0.258 0.000 0.277 132 C C 3.080 178.132 174.990 0.103 0.000 1.249 132 C CA 0.662 59.786 59.018 0.178 0.000 1.725 132 C CB -1.527 26.225 27.740 0.019 0.000 2.028 132 C HN 0.754 nan 8.230 nan 0.000 0.477 133 A N 0.608 123.470 122.820 0.069 0.000 1.917 133 A HA -0.238 3.927 4.320 -0.258 0.000 0.219 133 A C 2.255 179.911 177.584 0.121 0.000 1.182 133 A CA 1.740 53.860 52.037 0.138 0.000 0.633 133 A CB -0.588 18.503 19.000 0.151 0.000 0.819 133 A HN 0.678 nan 8.150 nan 0.000 0.448 134 R N -1.936 118.628 120.500 0.108 0.000 2.073 134 R HA -0.117 4.069 4.340 -0.258 0.000 0.234 134 R C 1.931 178.217 176.300 -0.024 0.000 1.134 134 R CA 1.754 57.867 56.100 0.021 0.000 0.952 134 R CB -0.523 29.761 30.300 -0.028 0.000 0.850 134 R HN 0.580 nan 8.270 nan 0.000 0.433 135 F N 0.805 120.780 119.950 0.041 0.000 2.259 135 F HA -0.073 4.299 4.527 -0.259 0.000 0.298 135 F C 2.184 177.983 175.800 -0.002 0.000 1.088 135 F CA 0.933 58.961 58.000 0.047 0.000 1.358 135 F CB -0.132 38.949 39.000 0.135 0.000 1.040 135 F HN -0.056 nan 8.300 nan 0.000 0.505 136 L N -0.017 121.271 121.223 0.109 0.000 2.217 136 L HA -0.155 4.031 4.340 -0.258 0.000 0.211 136 L C 2.344 179.234 176.870 0.033 0.000 1.107 136 L CA 1.300 56.132 54.840 -0.014 0.000 0.783 136 L CB -0.670 41.280 42.059 -0.182 0.000 0.919 136 L HN 0.261 nan 8.230 nan 0.000 0.442 137 E N 0.498 120.719 120.200 0.035 0.000 2.216 137 E HA -0.121 4.074 4.350 -0.258 0.000 0.192 137 E C 2.153 178.761 176.600 0.013 0.000 0.988 137 E CA 0.922 57.334 56.400 0.021 0.000 0.834 137 E CB -0.128 29.579 29.700 0.012 0.000 0.772 137 E HN 0.354 nan 8.360 nan 0.000 0.479 138 A N 1.324 124.145 122.820 0.001 0.000 1.854 138 A HA -0.097 4.068 4.320 -0.258 0.000 0.214 138 A C 1.055 178.667 177.584 0.047 0.000 1.192 138 A CA 1.384 53.422 52.037 0.001 0.000 0.611 138 A CB -0.027 18.946 19.000 -0.045 0.000 0.832 138 A HN 0.267 nan 8.150 nan 0.000 0.442 139 D N -0.930 119.519 120.400 0.082 0.000 2.358 139 D HA 0.165 4.650 4.640 -0.258 0.000 0.253 139 D C 0.576 176.953 176.300 0.127 0.000 1.288 139 D CA -0.285 53.779 54.000 0.106 0.000 0.950 139 D CB 0.740 41.611 40.800 0.118 0.000 1.197 139 D HN 0.391 nan 8.370 nan 0.000 0.550 140 E N 2.618 122.908 120.200 0.149 0.000 2.478 140 E HA -0.093 4.102 4.350 -0.258 0.000 0.198 140 E C 0.490 177.343 176.600 0.423 0.000 1.046 140 E CA 0.265 56.806 56.400 0.235 0.000 0.870 140 E CB 0.313 30.134 29.700 0.201 0.000 0.818 140 E HN 0.252 nan 8.360 nan 0.000 0.527 141 R N 1.069 121.757 120.500 0.314 0.000 2.472 141 R HA 0.123 4.308 4.340 -0.258 0.000 0.279 141 R C 0.335 176.829 176.300 0.324 0.000 0.953 141 R CA -0.268 56.033 56.100 0.334 0.000 1.088 141 R CB -0.473 29.954 30.300 0.213 0.000 1.197 141 R HN 0.046 nan 8.270 nan 0.000 0.536 142 N N 2.162 121.010 118.700 0.247 0.000 2.406 142 N HA -0.085 4.500 4.740 -0.258 0.000 0.274 142 N C 0.876 176.459 175.510 0.122 0.000 1.249 142 N CA -0.119 52.994 53.050 0.105 0.000 0.951 142 N CB 0.143 38.657 38.487 0.045 0.000 1.241 142 N HN 0.146 nan 8.380 nan 0.000 0.485 143 F N 2.986 122.990 119.950 0.090 0.000 2.293 143 F HA 0.005 4.378 4.527 -0.258 0.000 0.300 143 F C 1.441 177.117 175.800 -0.205 0.000 1.086 143 F CA 0.746 58.748 58.000 0.003 0.000 1.375 143 F CB -0.469 38.450 39.000 -0.136 0.000 1.045 143 F HN 0.431 nan 8.300 nan 0.000 0.516 144 H N -0.472 118.120 119.070 -0.797 0.000 2.352 144 H HA -0.175 4.227 4.556 -0.257 0.000 0.299 144 H C 2.458 177.125 175.328 -1.101 0.000 1.097 144 H CA 1.997 57.473 56.048 -0.954 0.000 1.311 144 H CB -0.895 28.071 29.762 -1.327 0.000 1.377 144 H HN 0.536 nan 8.280 nan 0.000 0.504 145 C N -0.231 118.565 119.300 -0.840 0.000 2.466 145 C HA -0.119 4.186 4.460 -0.258 0.000 0.278 145 C C 2.293 177.050 174.990 -0.389 0.000 1.288 145 C CA 0.279 58.818 59.018 -0.799 0.000 1.722 145 C CB -1.402 26.067 27.740 -0.451 0.000 2.017 145 C HN 0.695 nan 8.230 nan 0.000 0.488 146 W N 1.129 122.312 121.300 -0.196 0.000 2.338 146 W HA -0.089 4.419 4.660 -0.254 0.000 0.304 146 W C 2.286 178.701 176.519 -0.174 0.000 1.212 146 W CA 1.375 58.628 57.345 -0.153 0.000 1.264 146 W CB -0.434 28.962 29.460 -0.108 0.000 1.142 146 W HN 0.310 nan 8.180 nan 0.000 0.512 147 D N -1.191 119.255 120.400 0.076 0.000 2.117 147 D HA -0.236 4.249 4.640 -0.258 0.000 0.197 147 D C 1.707 178.047 176.300 0.065 0.000 0.987 147 D CA 1.345 55.376 54.000 0.052 0.000 0.829 147 D CB -0.792 40.038 40.800 0.050 0.000 0.961 147 D HN 0.171 nan 8.370 nan 0.000 0.460 148 Y N 1.594 121.800 120.300 -0.156 0.000 2.200 148 Y HA -0.125 4.270 4.550 -0.259 0.000 0.290 148 Y C 2.421 178.371 175.900 0.083 0.000 1.137 148 Y CA 1.455 59.544 58.100 -0.019 0.000 1.163 148 Y CB -0.098 38.277 38.460 -0.141 0.000 0.988 148 Y HN -0.191 nan 8.280 nan 0.000 0.518 149 R N 0.161 120.626 120.500 -0.058 0.000 2.091 149 R HA -0.178 4.007 4.340 -0.258 0.000 0.238 149 R C 2.369 178.586 176.300 -0.138 0.000 1.136 149 R CA 1.742 57.757 56.100 -0.141 0.000 0.959 149 R CB -0.185 30.019 30.300 -0.160 0.000 0.856 149 R HN 0.306 nan 8.270 nan 0.000 0.437 150 R N -0.613 119.843 120.500 -0.073 0.000 2.092 150 R HA -0.149 4.036 4.340 -0.258 0.000 0.231 150 R C 2.180 178.433 176.300 -0.077 0.000 1.119 150 R CA 1.559 57.632 56.100 -0.045 0.000 0.970 150 R CB -0.438 29.852 30.300 -0.015 0.000 0.864 150 R HN 0.253 nan 8.270 nan 0.000 0.440 151 F N 1.259 121.090 119.950 -0.198 0.000 2.046 151 F HA -0.242 4.130 4.527 -0.259 0.000 0.297 151 F C 1.995 177.528 175.800 -0.445 0.000 1.123 151 F CA 1.498 59.347 58.000 -0.252 0.000 1.199 151 F CB -0.561 38.329 39.000 -0.183 0.000 0.972 151 F HN -0.290 nan 8.300 nan 0.000 0.474 152 V N 1.023 120.467 119.914 -0.783 0.000 2.287 152 V HA -0.332 3.633 4.120 -0.258 0.000 0.248 152 V C 2.838 178.457 176.094 -0.791 0.000 1.053 152 V CA 1.944 63.672 62.300 -0.954 0.000 1.027 152 V CB -1.743 29.801 31.823 -0.465 0.000 0.646 152 V HN 0.567 nan 8.190 nan 0.000 0.447 153 A N -0.041 122.504 122.820 -0.459 0.000 1.908 153 A HA -0.165 4.000 4.320 -0.258 0.000 0.218 153 A C 2.419 179.787 177.584 -0.361 0.000 1.181 153 A CA 2.321 54.169 52.037 -0.314 0.000 0.627 153 A CB -0.813 18.108 19.000 -0.132 0.000 0.818 153 A HN 0.595 nan 8.150 nan 0.000 0.445 154 A N -1.335 121.253 122.820 -0.386 0.000 1.898 154 A HA -0.149 4.017 4.320 -0.258 0.000 0.216 154 A C 2.140 179.434 177.584 -0.484 0.000 1.181 154 A CA 1.524 53.357 52.037 -0.341 0.000 0.620 154 A CB -0.440 18.410 19.000 -0.249 0.000 0.819 154 A HN 0.522 nan 8.150 nan 0.000 0.442 155 Q N -0.568 118.731 119.800 -0.836 0.000 2.084 155 Q HA -0.092 4.093 4.340 -0.258 0.000 0.202 155 Q C 2.194 177.655 176.000 -0.899 0.000 0.978 155 Q CA 1.642 56.833 55.803 -1.019 0.000 0.844 155 Q CB -0.518 27.067 28.738 -1.922 0.000 0.898 155 Q HN 0.645 nan 8.270 nan 0.000 0.426 156 A N 0.021 122.264 122.820 -0.962 0.000 2.238 156 A HA 0.377 4.543 4.320 -0.258 0.000 0.208 156 A C 1.119 178.549 177.584 -0.257 0.000 1.177 156 A CA 0.809 52.542 52.037 -0.508 0.000 0.804 156 A CB -0.127 18.658 19.000 -0.359 0.000 0.823 156 A HN 0.335 nan 8.150 nan 0.000 0.482 157 A N -1.150 121.507 122.820 -0.272 0.000 2.791 157 A HA -0.106 4.059 4.320 -0.258 0.000 0.292 157 A C 0.338 177.846 177.584 -0.125 0.000 1.487 157 A CA 0.620 52.557 52.037 -0.167 0.000 0.760 157 A CB -2.618 16.313 19.000 -0.115 0.000 1.031 157 A HN 0.885 nan 8.150 nan 0.000 0.503 158 V N 0.088 119.916 119.914 -0.142 0.000 2.585 158 V HA 0.395 4.360 4.120 -0.258 0.000 0.296 158 V C 1.233 177.283 176.094 -0.074 0.000 1.035 158 V CA 0.301 62.542 62.300 -0.097 0.000 1.084 158 V CB 0.842 32.605 31.823 -0.101 0.000 0.953 158 V HN 1.482 nan 8.190 nan 0.000 0.483 159 A N 7.288 130.074 122.820 -0.058 0.000 2.371 159 A HA 0.484 4.649 4.320 -0.258 0.000 0.257 159 A C -1.043 176.509 177.584 -0.053 0.000 1.089 159 A CA -1.145 50.860 52.037 -0.053 0.000 0.794 159 A CB 0.048 19.020 19.000 -0.047 0.000 1.029 159 A HN 0.718 nan 8.150 nan 0.000 0.488 160 P HA -0.245 nan 4.420 nan 0.000 0.217 160 P C 1.624 178.878 177.300 -0.077 0.000 1.151 160 P CA 2.457 65.512 63.100 -0.074 0.000 0.849 160 P CB 0.107 31.763 31.700 -0.073 0.000 0.787 161 A N -0.155 122.629 122.820 -0.061 0.000 1.902 161 A HA -0.224 3.941 4.320 -0.258 0.000 0.217 161 A C 2.200 179.766 177.584 -0.030 0.000 1.181 161 A CA 1.587 53.597 52.037 -0.045 0.000 0.623 161 A CB -1.017 17.959 19.000 -0.039 0.000 0.818 161 A HN 0.086 nan 8.150 nan 0.000 0.443 162 E N 0.160 120.345 120.200 -0.024 0.000 2.051 162 E HA -0.160 4.035 4.350 -0.258 0.000 0.192 162 E C 1.946 178.559 176.600 0.023 0.000 0.991 162 E CA 1.168 57.568 56.400 -0.001 0.000 0.799 162 E CB -0.359 29.335 29.700 -0.010 0.000 0.748 162 E HN 0.606 nan 8.360 nan 0.000 0.449 163 E N 0.568 120.762 120.200 -0.011 0.000 2.150 163 E HA -0.131 4.064 4.350 -0.258 0.000 0.193 163 E C 2.226 178.798 176.600 -0.048 0.000 0.985 163 E CA 0.250 56.650 56.400 -0.001 0.000 0.814 163 E CB -0.283 29.363 29.700 -0.089 0.000 0.752 163 E HN 0.131 nan 8.360 nan 0.000 0.466 164 L N 0.972 122.134 121.223 -0.102 0.000 2.046 164 L HA -0.116 4.069 4.340 -0.258 0.000 0.208 164 L C 2.237 179.082 176.870 -0.041 0.000 1.077 164 L CA 1.886 56.664 54.840 -0.103 0.000 0.747 164 L CB -0.632 41.382 42.059 -0.074 0.000 0.896 164 L HN 0.046 nan 8.230 nan 0.000 0.432 165 A N -1.130 121.692 122.820 0.004 0.000 1.933 165 A HA -0.279 3.886 4.320 -0.258 0.000 0.218 165 A C 2.255 179.875 177.584 0.060 0.000 1.175 165 A CA 1.808 53.857 52.037 0.020 0.000 0.628 165 A CB -1.142 17.878 19.000 0.033 0.000 0.814 165 A HN 0.518 nan 8.150 nan 0.000 0.444 166 F N 2.079 122.016 119.950 -0.022 0.000 2.095 166 F HA -0.236 4.137 4.527 -0.257 0.000 0.298 166 F C 2.783 178.596 175.800 0.023 0.000 1.104 166 F CA 2.565 60.578 58.000 0.022 0.000 1.232 166 F CB -0.795 38.253 39.000 0.080 0.000 0.987 166 F HN 0.363 nan 8.300 nan 0.000 0.475 167 T N -2.419 112.119 114.554 -0.026 0.000 2.788 167 T HA -0.234 3.961 4.350 -0.258 0.000 0.268 167 T C 1.829 176.354 174.700 -0.293 0.000 1.044 167 T CA 1.500 63.493 62.100 -0.179 0.000 1.139 167 T CB -0.830 67.932 68.868 -0.177 0.000 0.867 167 T HN 0.360 nan 8.240 nan 0.000 0.454 168 D N 2.136 122.404 120.400 -0.221 0.000 2.092 168 D HA -0.158 4.328 4.640 -0.258 0.000 0.193 168 D C 2.518 178.689 176.300 -0.216 0.000 0.994 168 D CA 2.112 55.981 54.000 -0.218 0.000 0.828 168 D CB -0.582 40.139 40.800 -0.131 0.000 0.963 168 D HN 0.590 nan 8.370 nan 0.000 0.450 169 S N -0.297 115.289 115.700 -0.191 0.000 2.365 169 S HA -0.202 4.114 4.470 -0.258 0.000 0.225 169 S C 2.146 176.610 174.600 -0.226 0.000 1.039 169 S CA 1.182 59.275 58.200 -0.179 0.000 1.033 169 S CB -0.791 62.317 63.200 -0.154 0.000 0.887 169 S HN 0.216 nan 8.310 nan 0.000 0.447 170 L N 1.794 122.819 121.223 -0.331 0.000 1.971 170 L HA 0.028 4.214 4.340 -0.258 0.000 0.215 170 L C 2.616 179.346 176.870 -0.234 0.000 1.072 170 L CA 1.590 56.254 54.840 -0.292 0.000 0.758 170 L CB -1.101 40.761 42.059 -0.329 0.000 0.889 170 L HN 0.367 nan 8.230 nan 0.000 0.433 171 I N -1.302 119.074 120.570 -0.323 0.000 2.423 171 I HA -0.326 3.689 4.170 -0.258 0.000 0.254 171 I C 2.189 178.177 176.117 -0.214 0.000 1.151 171 I CA 1.290 62.370 61.300 -0.366 0.000 1.421 171 I CB -0.509 37.077 38.000 -0.690 0.000 1.079 171 I HN 0.339 nan 8.210 nan 0.000 0.431 172 T N 0.364 114.809 114.554 -0.181 0.000 2.698 172 T HA -0.095 4.101 4.350 -0.258 0.000 0.260 172 T C 2.014 176.666 174.700 -0.080 0.000 1.044 172 T CA 0.835 62.868 62.100 -0.112 0.000 1.149 172 T CB -0.130 68.678 68.868 -0.100 0.000 0.864 172 T HN 0.205 nan 8.240 nan 0.000 0.419 173 R N 2.763 123.212 120.500 -0.085 0.000 2.134 173 R HA -0.095 4.090 4.340 -0.258 0.000 0.248 173 R C 0.708 176.987 176.300 -0.034 0.000 1.143 173 R CA 1.640 57.706 56.100 -0.056 0.000 0.957 173 R CB -1.108 29.157 30.300 -0.059 0.000 0.867 173 R HN 0.664 nan 8.270 nan 0.000 0.441 174 N N -3.945 114.733 118.700 -0.036 0.000 3.261 174 N HA 0.282 4.867 4.740 -0.258 0.000 0.248 174 N C -0.261 175.248 175.510 -0.002 0.000 1.498 174 N CA -0.072 52.973 53.050 -0.008 0.000 0.884 174 N CB -0.154 38.337 38.487 0.005 0.000 1.428 174 N HN -0.064 nan 8.380 nan 0.000 0.517 175 F N -1.015 118.952 119.950 0.028 0.000 2.239 175 F HA 0.664 5.037 4.527 -0.258 0.000 0.288 175 F C 1.362 177.199 175.800 0.063 0.000 1.225 175 F CA -0.137 57.895 58.000 0.053 0.000 1.162 175 F CB -0.569 38.475 39.000 0.073 0.000 1.484 175 F HN 1.062 nan 8.300 nan 0.000 0.512 176 S N 0.230 115.988 115.700 0.097 0.000 4.152 176 S HA -0.149 4.166 4.470 -0.258 0.000 0.363 176 S C -0.170 174.513 174.600 0.137 0.000 0.986 176 S CA 0.528 58.798 58.200 0.117 0.000 1.019 176 S CB -2.098 61.162 63.200 0.101 0.000 0.816 176 S HN 1.124 nan 8.310 nan 0.000 0.511 177 N N -1.873 116.912 118.700 0.142 0.000 2.466 177 N HA -0.138 4.447 4.740 -0.258 0.000 0.294 177 N C 0.833 176.441 175.510 0.163 0.000 1.515 177 N CA 0.352 53.463 53.050 0.102 0.000 2.960 177 N CB -0.674 37.913 38.487 0.168 0.000 1.729 177 N HN 0.213 nan 8.380 nan 0.000 1.146 178 Y N 2.796 123.172 120.300 0.127 0.000 2.165 178 Y HA -0.077 4.312 4.550 -0.267 0.000 0.286 178 Y C 2.451 178.350 175.900 -0.002 0.000 1.155 178 Y CA 2.542 60.708 58.100 0.110 0.000 1.164 178 Y CB -0.078 38.394 38.460 0.020 0.000 0.978 178 Y HN 0.075 nan 8.280 nan 0.000 0.513 179 S N -0.682 115.058 115.700 0.067 0.000 2.382 179 S HA -0.211 4.105 4.470 -0.258 0.000 0.228 179 S C 2.178 176.438 174.600 -0.566 0.000 1.027 179 S CA 1.379 59.400 58.200 -0.299 0.000 0.991 179 S CB -0.622 62.321 63.200 -0.429 0.000 0.823 179 S HN 0.680 nan 8.310 nan 0.000 0.469 180 S N 0.342 115.816 115.700 -0.375 0.000 2.395 180 S HA -0.050 4.266 4.470 -0.258 0.000 0.225 180 S C 1.534 175.899 174.600 -0.391 0.000 1.027 180 S CA 0.428 58.391 58.200 -0.395 0.000 0.965 180 S CB -0.895 62.137 63.200 -0.279 0.000 0.812 180 S HN 0.691 nan 8.310 nan 0.000 0.482 181 W N 1.599 122.683 121.300 -0.361 0.000 2.363 181 W HA -0.039 4.479 4.660 -0.236 0.000 0.296 181 W C 2.720 178.990 176.519 -0.415 0.000 1.212 181 W CA 1.065 58.086 57.345 -0.541 0.000 1.260 181 W CB -0.601 28.458 29.460 -0.669 0.000 1.131 181 W HN 0.538 nan 8.180 nan 0.000 0.530 182 H N -1.532 117.411 119.070 -0.212 0.000 2.321 182 H HA -0.304 4.096 4.556 -0.260 0.000 0.300 182 H C 2.129 177.405 175.328 -0.086 0.000 1.087 182 H CA 2.283 58.217 56.048 -0.190 0.000 1.319 182 H CB -0.876 28.772 29.762 -0.191 0.000 1.379 182 H HN 0.105 nan 8.280 nan 0.000 0.501 183 Y N 1.743 121.790 120.300 -0.421 0.000 2.128 183 Y HA -0.162 4.233 4.550 -0.260 0.000 0.284 183 Y C 2.490 178.244 175.900 -0.243 0.000 1.154 183 Y CA 1.780 59.669 58.100 -0.352 0.000 1.149 183 Y CB -0.548 37.738 38.460 -0.289 0.000 0.976 183 Y HN 0.197 nan 8.280 nan 0.000 0.505 184 R N -0.298 120.113 120.500 -0.149 0.000 2.117 184 R HA -0.185 4.000 4.340 -0.258 0.000 0.243 184 R C 2.590 178.913 176.300 0.039 0.000 1.143 184 R CA 1.827 57.871 56.100 -0.094 0.000 0.968 184 R CB -0.601 29.662 30.300 -0.062 0.000 0.863 184 R HN 0.490 nan 8.270 nan 0.000 0.444 185 S N -0.331 115.366 115.700 -0.006 0.000 2.419 185 S HA -0.145 4.170 4.470 -0.258 0.000 0.233 185 S C 2.083 176.582 174.600 -0.168 0.000 1.016 185 S CA 1.253 59.352 58.200 -0.170 0.000 0.974 185 S CB -0.311 62.516 63.200 -0.622 0.000 0.786 185 S HN 0.393 nan 8.310 nan 0.000 0.492 186 C N 0.614 119.800 119.300 -0.190 0.000 2.504 186 C HA 0.410 4.715 4.460 -0.258 0.000 0.279 186 C C 2.572 177.553 174.990 -0.016 0.000 1.358 186 C CA -0.195 58.768 59.018 -0.091 0.000 1.747 186 C CB -1.386 26.305 27.740 -0.082 0.000 2.037 186 C HN 0.557 nan 8.230 nan 0.000 0.503 187 L N 0.395 121.581 121.223 -0.062 0.000 2.072 187 L HA -0.084 4.101 4.340 -0.258 0.000 0.205 187 L C 2.534 179.416 176.870 0.020 0.000 1.079 187 L CA 1.270 56.063 54.840 -0.079 0.000 0.752 187 L CB -0.569 41.353 42.059 -0.229 0.000 0.906 187 L HN 0.327 nan 8.230 nan 0.000 0.436 188 L N -0.185 121.099 121.223 0.101 0.000 2.012 188 L HA -0.169 4.016 4.340 -0.258 0.000 0.210 188 L C -0.212 176.805 176.870 0.245 0.000 1.073 188 L CA 1.563 56.530 54.840 0.211 0.000 0.748 188 L CB -1.586 40.639 42.059 0.277 0.000 0.891 188 L HN 0.221 nan 8.230 nan 0.000 0.431 189 P HA -0.169 nan 4.420 nan 0.000 0.222 189 P C 1.335 178.696 177.300 0.102 0.000 1.147 189 P CA 1.155 64.355 63.100 0.166 0.000 0.790 189 P CB 0.018 31.814 31.700 0.160 0.000 0.780 190 Q N -0.842 118.994 119.800 0.060 0.000 2.123 190 Q HA -0.040 4.145 4.340 -0.258 0.000 0.199 190 Q C 2.027 177.998 176.000 -0.048 0.000 0.966 190 Q CA 1.019 56.827 55.803 0.007 0.000 0.845 190 Q CB -0.571 28.162 28.738 -0.008 0.000 0.907 190 Q HN 0.290 nan 8.270 nan 0.000 0.439 191 L N -0.445 120.723 121.223 -0.092 0.000 2.291 191 L HA -0.116 4.069 4.340 -0.258 0.000 0.214 191 L C 0.250 176.767 176.870 -0.589 0.000 1.120 191 L CA 0.851 55.495 54.840 -0.327 0.000 0.799 191 L CB 0.080 41.911 42.059 -0.381 0.000 0.925 191 L HN 0.235 nan 8.230 nan 0.000 0.446 192 H N -1.521 117.557 119.070 0.012 0.000 2.379 192 H HA 0.257 4.659 4.556 -0.257 0.000 0.229 192 H C -2.329 173.007 175.328 0.013 0.000 1.423 192 H CA -1.779 54.275 56.048 0.010 0.000 1.375 192 H CB -0.006 29.761 29.762 0.009 0.000 1.592 192 H HN 0.008 nan 8.280 nan 0.000 0.507 193 P HA 0.267 nan 4.420 nan 0.000 0.278 193 P C -0.495 176.831 177.300 0.043 0.000 1.266 193 P CA -0.612 62.514 63.100 0.044 0.000 0.807 193 P CB 1.681 33.388 31.700 0.013 0.000 1.094 194 Q N -0.435 119.387 119.800 0.037 0.000 2.617 194 Q HA 0.371 4.556 4.340 -0.258 0.000 0.270 194 Q C -2.332 173.685 176.000 0.028 0.000 0.967 194 Q CA -1.200 54.623 55.803 0.032 0.000 0.887 194 Q CB 0.386 29.146 28.738 0.037 0.000 1.516 194 Q HN 0.319 nan 8.270 nan 0.000 0.395 203 L N 2.623 123.747 121.223 -0.165 0.000 2.342 203 L HA 0.778 4.963 4.340 -0.258 0.000 0.271 203 L C -2.089 174.690 176.870 -0.151 0.000 1.008 203 L CA -2.373 52.374 54.840 -0.154 0.000 0.818 203 L CB 2.649 44.575 42.059 -0.222 0.000 1.296 203 L HN 0.565 nan 8.230 nan 0.000 0.427 204 P HA -0.002 nan 4.420 nan 0.000 0.269 204 P C 0.275 177.487 177.300 -0.147 0.000 1.209 204 P CA -0.110 62.911 63.100 -0.132 0.000 0.776 204 P CB 0.711 32.328 31.700 -0.138 0.000 0.876 205 E N 2.783 122.919 120.200 -0.106 0.000 2.110 205 E HA -0.279 3.916 4.350 -0.258 0.000 0.193 205 E C 1.572 178.116 176.600 -0.094 0.000 0.988 205 E CA 1.412 57.753 56.400 -0.098 0.000 0.804 205 E CB -0.238 29.419 29.700 -0.071 0.000 0.745 205 E HN 0.454 nan 8.360 nan 0.000 0.458 206 N N 0.680 119.328 118.700 -0.086 0.000 2.104 206 N HA -0.171 4.414 4.740 -0.258 0.000 0.190 206 N C 1.882 177.337 175.510 -0.093 0.000 1.024 206 N CA 1.855 54.862 53.050 -0.071 0.000 0.853 206 N CB -0.683 37.773 38.487 -0.051 0.000 1.008 206 N HN 0.161 nan 8.380 nan 0.000 0.424 207 V N 1.228 121.044 119.914 -0.164 0.000 2.270 207 V HA -0.167 3.798 4.120 -0.258 0.000 0.245 207 V C 2.665 178.683 176.094 -0.127 0.000 1.043 207 V CA 1.296 63.476 62.300 -0.200 0.000 1.014 207 V CB -0.808 30.748 31.823 -0.445 0.000 0.645 207 V HN 0.210 nan 8.190 nan 0.000 0.447 208 L N -0.289 120.844 121.223 -0.150 0.000 2.012 208 L HA -0.181 4.004 4.340 -0.258 0.000 0.210 208 L C 2.226 179.044 176.870 -0.086 0.000 1.073 208 L CA 1.908 56.663 54.840 -0.143 0.000 0.748 208 L CB -0.602 41.348 42.059 -0.181 0.000 0.891 208 L HN 0.206 nan 8.230 nan 0.000 0.431 209 L N -0.901 120.280 121.223 -0.069 0.000 2.042 209 L HA -0.271 3.915 4.340 -0.258 0.000 0.210 209 L C 2.599 179.461 176.870 -0.014 0.000 1.076 209 L CA 1.624 56.442 54.840 -0.037 0.000 0.749 209 L CB -0.573 41.467 42.059 -0.032 0.000 0.893 209 L HN 0.264 nan 8.230 nan 0.000 0.432 210 K N -0.457 119.935 120.400 -0.013 0.000 2.063 210 K HA -0.176 3.989 4.320 -0.258 0.000 0.208 210 K C 2.099 178.725 176.600 0.043 0.000 1.048 210 K CA 1.139 57.432 56.287 0.010 0.000 0.928 210 K CB -0.026 32.479 32.500 0.009 0.000 0.713 210 K HN 0.209 nan 8.250 nan 0.000 0.442 211 E N 0.902 121.138 120.200 0.059 0.000 2.072 211 E HA -0.129 4.066 4.350 -0.258 0.000 0.191 211 E C 2.092 178.767 176.600 0.124 0.000 0.985 211 E CA 0.919 57.409 56.400 0.150 0.000 0.801 211 E CB -0.170 29.640 29.700 0.183 0.000 0.750 211 E HN 0.294 nan 8.360 nan 0.000 0.452 212 L N 0.696 121.950 121.223 0.052 0.000 2.083 212 L HA -0.210 3.975 4.340 -0.258 0.000 0.209 212 L C 2.572 179.443 176.870 0.003 0.000 1.083 212 L CA 1.351 56.223 54.840 0.053 0.000 0.752 212 L CB -0.308 41.777 42.059 0.044 0.000 0.899 212 L HN 0.106 nan 8.230 nan 0.000 0.433 213 E N 0.560 120.763 120.200 0.005 0.000 2.047 213 E HA -0.254 3.941 4.350 -0.258 0.000 0.191 213 E C 2.080 178.654 176.600 -0.043 0.000 0.987 213 E CA 1.150 57.540 56.400 -0.018 0.000 0.799 213 E CB -0.191 29.510 29.700 0.002 0.000 0.752 213 E HN 0.251 nan 8.360 nan 0.000 0.449 214 L N -0.164 121.068 121.223 0.014 0.000 2.017 214 L HA -0.102 4.083 4.340 -0.258 0.000 0.208 214 L C 2.437 179.320 176.870 0.022 0.000 1.073 214 L CA 1.563 56.437 54.840 0.057 0.000 0.745 214 L CB -0.675 41.480 42.059 0.159 0.000 0.894 214 L HN 0.209 nan 8.230 nan 0.000 0.432 215 V N -0.299 119.584 119.914 -0.053 0.000 2.427 215 V HA -0.255 3.710 4.120 -0.258 0.000 0.248 215 V C 2.594 178.114 176.094 -0.956 0.000 1.051 215 V CA 1.986 64.060 62.300 -0.377 0.000 1.048 215 V CB -0.360 31.279 31.823 -0.307 0.000 0.666 215 V HN 0.769 nan 8.190 nan 0.000 0.456 216 Q N 0.153 119.401 119.800 -0.920 0.000 2.084 216 Q HA -0.261 3.924 4.340 -0.258 0.000 0.202 216 Q C 1.986 177.417 176.000 -0.949 0.000 0.978 216 Q CA 2.287 57.256 55.803 -1.391 0.000 0.844 216 Q CB -0.514 27.928 28.738 -0.493 0.000 0.898 216 Q HN 0.671 nan 8.270 nan 0.000 0.426 217 N N 1.144 119.603 118.700 -0.402 0.000 2.037 217 N HA -0.195 4.390 4.740 -0.258 0.000 0.196 217 N C 1.812 177.181 175.510 -0.236 0.000 1.034 217 N CA 2.059 54.999 53.050 -0.183 0.000 0.861 217 N CB -0.787 37.647 38.487 -0.090 0.000 1.039 217 N HN 0.422 nan 8.380 nan 0.000 0.427 218 A N 1.150 123.787 122.820 -0.306 0.000 1.851 218 A HA -0.159 4.006 4.320 -0.258 0.000 0.216 218 A C 1.978 179.395 177.584 -0.279 0.000 1.195 218 A CA 1.937 53.857 52.037 -0.196 0.000 0.622 218 A CB -1.163 17.814 19.000 -0.039 0.000 0.831 218 A HN 0.443 nan 8.150 nan 0.000 0.444 219 F N -2.517 117.102 119.950 -0.553 0.000 2.661 219 F HA 0.218 4.632 4.527 -0.188 0.000 0.298 219 F C 1.383 176.906 175.800 -0.461 0.000 1.137 219 F CA -0.229 57.303 58.000 -0.781 0.000 1.454 219 F CB -0.915 36.985 39.000 -1.834 0.000 1.103 219 F HN 0.090 nan 8.300 nan 0.000 0.577 220 F N 1.103 121.037 119.950 -0.028 0.000 2.335 220 F HA 0.044 4.418 4.527 -0.255 0.000 0.296 220 F C 2.426 178.251 175.800 0.042 0.000 1.091 220 F CA 1.051 59.093 58.000 0.072 0.000 1.399 220 F CB -1.360 37.647 39.000 0.011 0.000 1.067 220 F HN -0.043 nan 8.300 nan 0.000 0.520 221 T N -1.299 113.342 114.554 0.144 0.000 2.777 221 T HA -0.152 4.043 4.350 -0.258 0.000 0.266 221 T C 0.423 175.184 174.700 0.102 0.000 1.040 221 T CA 1.616 63.773 62.100 0.096 0.000 1.141 221 T CB -0.231 68.662 68.868 0.041 0.000 0.868 221 T HN -0.016 nan 8.240 nan 0.000 0.444 222 D N 0.282 120.739 120.400 0.095 0.000 2.346 222 D HA 0.291 4.776 4.640 -0.258 0.000 0.255 222 D C -2.364 174.034 176.300 0.164 0.000 1.276 222 D CA -2.401 51.670 54.000 0.118 0.000 0.941 222 D CB 1.502 42.355 40.800 0.090 0.000 1.199 222 D HN -0.083 nan 8.370 nan 0.000 0.537 223 P HA -0.062 nan 4.420 nan 0.000 0.226 223 P C 0.793 178.361 177.300 0.446 0.000 1.146 223 P CA 0.558 63.903 63.100 0.409 0.000 0.773 223 P CB 0.285 32.215 31.700 0.384 0.000 0.772 224 N N -0.534 118.335 118.700 0.282 0.000 2.550 224 N HA -0.088 4.497 4.740 -0.258 0.000 0.186 224 N C 0.295 175.900 175.510 0.158 0.000 1.110 224 N CA 0.892 54.085 53.050 0.238 0.000 0.912 224 N CB -0.509 38.089 38.487 0.185 0.000 0.968 224 N HN 0.205 nan 8.380 nan 0.000 0.448 225 D N 0.703 121.188 120.400 0.142 0.000 2.485 225 D HA 0.032 4.518 4.640 -0.258 0.000 0.256 225 D C 1.136 177.430 176.300 -0.009 0.000 1.141 225 D CA -0.426 53.611 54.000 0.062 0.000 0.942 225 D CB 0.306 41.121 40.800 0.025 0.000 1.003 225 D HN 0.236 nan 8.370 nan 0.000 0.507 226 Q N 1.606 121.368 119.800 -0.063 0.000 2.291 226 Q HA -0.165 4.020 4.340 -0.258 0.000 0.205 226 Q C 1.298 177.337 176.000 0.066 0.000 0.970 226 Q CA 1.390 57.004 55.803 -0.315 0.000 0.876 226 Q CB -0.189 28.205 28.738 -0.573 0.000 0.935 226 Q HN 0.341 nan 8.270 nan 0.000 0.455 227 S N 0.801 116.623 115.700 0.203 0.000 2.399 227 S HA -0.052 4.263 4.470 -0.258 0.000 0.231 227 S C 2.158 176.649 174.600 -0.181 0.000 1.022 227 S CA 0.768 59.119 58.200 0.252 0.000 0.983 227 S CB -0.365 63.038 63.200 0.339 0.000 0.803 227 S HN 0.528 nan 8.310 nan 0.000 0.480 228 A N 0.871 123.490 122.820 -0.335 0.000 1.930 228 A HA 0.049 4.215 4.320 -0.258 0.000 0.217 228 A C 1.903 179.310 177.584 -0.294 0.000 1.175 228 A CA 1.147 52.810 52.037 -0.623 0.000 0.627 228 A CB -1.279 17.410 19.000 -0.519 0.000 0.815 228 A HN 0.776 nan 8.150 nan 0.000 0.443 229 W N -1.382 119.823 121.300 -0.158 0.000 2.381 229 W HA -0.058 4.551 4.660 -0.085 0.000 0.301 229 W C 1.997 178.462 176.519 -0.090 0.000 1.205 229 W CA 0.528 57.742 57.345 -0.218 0.000 1.285 229 W CB -0.557 28.626 29.460 -0.462 0.000 1.133 229 W HN 0.333 nan 8.180 nan 0.000 0.521 230 F N -1.481 118.576 119.950 0.178 0.000 2.134 230 F HA -0.259 4.157 4.527 -0.186 0.000 0.299 230 F C 2.344 178.242 175.800 0.164 0.000 1.097 230 F CA 1.667 59.787 58.000 0.200 0.000 1.264 230 F CB -1.128 38.030 39.000 0.264 0.000 1.001 230 F HN -0.143 nan 8.300 nan 0.000 0.479 231 Y N -0.315 120.029 120.300 0.073 0.000 2.242 231 Y HA -0.265 4.127 4.550 -0.263 0.000 0.291 231 Y C 2.856 178.834 175.900 0.131 0.000 1.137 231 Y CA 1.929 60.030 58.100 0.000 0.000 1.181 231 Y CB -0.773 37.431 38.460 -0.426 0.000 0.989 231 Y HN 0.124 nan 8.280 nan 0.000 0.527 232 H N 0.437 119.539 119.070 0.054 0.000 2.353 232 H HA -0.195 4.194 4.556 -0.278 0.000 0.300 232 H C 2.454 177.811 175.328 0.047 0.000 1.090 232 H CA 1.847 57.919 56.048 0.040 0.000 1.327 232 H CB -0.077 29.782 29.762 0.161 0.000 1.383 232 H HN 0.333 nan 8.280 nan 0.000 0.508 233 R N -0.362 120.214 120.500 0.126 0.000 2.091 233 R HA -0.205 3.980 4.340 -0.258 0.000 0.238 233 R C 2.397 178.725 176.300 0.046 0.000 1.136 233 R CA 1.990 58.136 56.100 0.077 0.000 0.959 233 R CB -0.577 29.832 30.300 0.182 0.000 0.856 233 R HN 0.394 nan 8.270 nan 0.000 0.437 234 W N 1.159 122.396 121.300 -0.105 0.000 2.355 234 W HA -0.167 4.331 4.660 -0.269 0.000 0.309 234 W C 1.564 177.941 176.519 -0.237 0.000 1.206 234 W CA 1.421 58.674 57.345 -0.153 0.000 1.284 234 W CB -0.468 28.878 29.460 -0.190 0.000 1.145 234 W HN 0.053 nan 8.180 nan 0.000 0.502 235 L N 0.020 120.950 121.223 -0.489 0.000 2.042 235 L HA -0.258 3.927 4.340 -0.258 0.000 0.210 235 L C 2.466 179.039 176.870 -0.496 0.000 1.076 235 L CA 0.911 55.361 54.840 -0.651 0.000 0.749 235 L CB -1.241 40.542 42.059 -0.461 0.000 0.893 235 L HN 0.040 nan 8.230 nan 0.000 0.432 236 L N 0.185 121.150 121.223 -0.431 0.000 2.129 236 L HA -0.159 4.026 4.340 -0.258 0.000 0.212 236 L C 2.331 179.057 176.870 -0.240 0.000 1.087 236 L CA 2.053 56.699 54.840 -0.323 0.000 0.757 236 L CB -1.227 40.659 42.059 -0.289 0.000 0.896 236 L HN 0.225 nan 8.230 nan 0.000 0.434 237 G N -2.644 106.009 108.800 -0.245 0.000 2.939 237 G HA2 0.164 3.969 3.960 -0.258 0.000 0.210 237 G HA3 0.164 3.969 3.960 -0.258 0.000 0.210 237 G C 1.268 176.014 174.900 -0.257 0.000 1.160 237 G CA 0.453 45.442 45.100 -0.185 0.000 0.770 237 G HN 0.428 nan 8.290 nan 0.000 0.543 238 A N 0.353 122.914 122.820 -0.433 0.000 2.307 238 A HA 0.580 4.746 4.320 -0.258 0.000 0.218 238 A C 1.354 178.742 177.584 -0.327 0.000 1.228 238 A CA 0.392 52.139 52.037 -0.484 0.000 0.857 238 A CB -0.053 18.392 19.000 -0.924 0.000 0.897 238 A HN 0.391 nan 8.150 nan 0.000 0.495 239 G N -0.187 108.462 108.800 -0.252 0.000 2.372 239 G HA2 0.446 4.251 3.960 -0.258 0.000 0.283 239 G HA3 0.446 4.251 3.960 -0.258 0.000 0.283 239 G C -0.337 174.487 174.900 -0.128 0.000 1.177 239 G CA -0.111 44.880 45.100 -0.181 0.000 0.842 239 G HN 0.156 nan 8.290 nan 0.000 0.503 240 S N 0.209 115.846 115.700 -0.104 0.000 2.420 240 S HA 0.666 4.981 4.470 -0.258 0.000 0.313 240 S C 0.341 174.905 174.600 -0.059 0.000 1.079 240 S CA -0.284 57.873 58.200 -0.072 0.000 1.104 240 S CB 1.436 64.600 63.200 -0.061 0.000 0.969 240 S HN 1.152 nan 8.310 nan 0.000 0.471 241 G N 3.950 112.720 108.800 -0.050 0.000 3.148 241 G HA2 0.363 4.169 3.960 -0.258 0.000 0.300 241 G HA3 0.363 4.169 3.960 -0.258 0.000 0.300 241 G C -0.673 174.204 174.900 -0.039 0.000 2.403 241 G CA -0.931 44.141 45.100 -0.048 0.000 0.763 241 G HN 0.574 nan 8.290 nan 0.000 0.371 242 R N -0.028 120.445 120.500 -0.044 0.000 2.854 242 R HA 0.585 4.770 4.340 -0.258 0.000 0.271 242 R C -0.579 175.702 176.300 -0.031 0.000 0.996 242 R CA -0.974 55.104 56.100 -0.036 0.000 0.961 242 R CB 1.347 31.622 30.300 -0.040 0.000 1.182 242 R HN 0.199 nan 8.270 nan 0.000 0.479 243 C N 2.117 121.404 119.300 -0.022 0.000 2.615 243 C HA 0.125 4.431 4.460 -0.258 0.000 0.503 243 C C 0.805 175.785 174.990 -0.016 0.000 1.039 243 C CA -0.571 58.437 59.018 -0.017 0.000 1.226 243 C CB -2.079 25.656 27.740 -0.007 0.000 1.447 243 C HN 0.818 nan 8.230 nan 0.000 0.572 244 E N 0.573 120.761 120.200 -0.020 0.000 2.354 244 E HA 0.265 4.461 4.350 -0.258 0.000 0.252 244 E C -0.340 176.247 176.600 -0.022 0.000 1.330 244 E CA -0.391 55.997 56.400 -0.020 0.000 1.658 244 E CB 0.112 29.800 29.700 -0.020 0.000 1.460 244 E HN 0.673 nan 8.360 nan 0.000 0.435 245 L N 2.487 123.698 121.223 -0.020 0.000 2.540 245 L HA -0.008 4.177 4.340 -0.258 0.000 0.276 245 L C 0.887 177.747 176.870 -0.017 0.000 1.212 245 L CA -0.071 54.757 54.840 -0.021 0.000 0.893 245 L CB 0.465 42.516 42.059 -0.013 0.000 1.138 245 L HN 0.388 nan 8.230 nan 0.000 0.491 246 S N 2.253 117.941 115.700 -0.019 0.000 2.600 246 S HA 0.052 4.367 4.470 -0.258 0.000 0.265 246 S C 1.055 175.649 174.600 -0.010 0.000 1.325 246 S CA -0.431 57.760 58.200 -0.016 0.000 1.002 246 S CB 1.547 64.735 63.200 -0.019 0.000 0.921 246 S HN 0.493 nan 8.310 nan 0.000 0.554 247 V N 0.974 120.883 119.914 -0.007 0.000 2.332 247 V HA -0.180 3.785 4.120 -0.258 0.000 0.248 247 V C 2.491 178.585 176.094 -0.001 0.000 1.055 247 V CA 2.633 64.931 62.300 -0.002 0.000 1.038 247 V CB -1.015 30.807 31.823 -0.002 0.000 0.651 247 V HN 1.070 nan 8.190 nan 0.000 0.450 248 E N -0.394 119.803 120.200 -0.005 0.000 2.072 248 E HA -0.280 3.915 4.350 -0.258 0.000 0.191 248 E C 2.357 178.955 176.600 -0.003 0.000 0.985 248 E CA 1.643 58.041 56.400 -0.004 0.000 0.801 248 E CB -0.221 29.474 29.700 -0.008 0.000 0.750 248 E HN 0.655 nan 8.360 nan 0.000 0.452 249 K N 0.102 120.496 120.400 -0.010 0.000 2.062 249 K HA -0.103 4.062 4.320 -0.258 0.000 0.205 249 K C 2.331 178.929 176.600 -0.003 0.000 1.051 249 K CA 1.155 57.434 56.287 -0.013 0.000 0.941 249 K CB -0.188 32.295 32.500 -0.029 0.000 0.719 249 K HN 0.012 nan 8.250 nan 0.000 0.440 250 S N -0.027 115.673 115.700 0.000 0.000 2.365 250 S HA -0.173 4.143 4.470 -0.258 0.000 0.225 250 S C 1.752 176.365 174.600 0.021 0.000 1.039 250 S CA 2.258 60.465 58.200 0.012 0.000 1.033 250 S CB -0.493 62.715 63.200 0.013 0.000 0.887 250 S HN 0.442 nan 8.310 nan 0.000 0.447 251 T N 1.321 115.886 114.554 0.018 0.000 2.821 251 T HA 0.002 4.197 4.350 -0.258 0.000 0.267 251 T C 1.851 176.568 174.700 0.027 0.000 1.046 251 T CA 1.300 63.414 62.100 0.022 0.000 1.139 251 T CB -0.435 68.443 68.868 0.016 0.000 0.871 251 T HN 0.272 nan 8.240 nan 0.000 0.454 252 V N 1.609 121.538 119.914 0.025 0.000 2.295 252 V HA -0.100 3.865 4.120 -0.258 0.000 0.246 252 V C 2.494 178.621 176.094 0.054 0.000 1.049 252 V CA 1.448 63.770 62.300 0.036 0.000 1.024 252 V CB -0.623 31.216 31.823 0.027 0.000 0.648 252 V HN 0.442 nan 8.190 nan 0.000 0.447 253 L N -0.588 120.661 121.223 0.043 0.000 2.046 253 L HA -0.196 3.989 4.340 -0.258 0.000 0.208 253 L C 2.786 179.682 176.870 0.042 0.000 1.077 253 L CA 1.395 56.264 54.840 0.049 0.000 0.747 253 L CB -0.703 41.367 42.059 0.019 0.000 0.896 253 L HN 0.356 nan 8.230 nan 0.000 0.432 254 Q N -0.664 119.157 119.800 0.035 0.000 2.084 254 Q HA -0.201 3.985 4.340 -0.258 0.000 0.202 254 Q C 2.450 178.474 176.000 0.040 0.000 0.978 254 Q CA 1.813 57.636 55.803 0.034 0.000 0.844 254 Q CB -0.382 28.385 28.738 0.049 0.000 0.898 254 Q HN 0.397 nan 8.270 nan 0.000 0.426 255 S N 0.653 116.383 115.700 0.050 0.000 2.356 255 S HA -0.168 4.147 4.470 -0.258 0.000 0.223 255 S C 1.737 176.393 174.600 0.093 0.000 1.032 255 S CA 1.165 59.398 58.200 0.056 0.000 1.005 255 S CB 0.025 63.256 63.200 0.051 0.000 0.867 255 S HN 0.344 nan 8.310 nan 0.000 0.449 256 E N 0.304 120.582 120.200 0.131 0.000 2.085 256 E HA -0.181 4.014 4.350 -0.258 0.000 0.194 256 E C 2.074 178.784 176.600 0.185 0.000 0.994 256 E CA 1.344 57.875 56.400 0.219 0.000 0.801 256 E CB -0.335 29.501 29.700 0.226 0.000 0.743 256 E HN 0.418 nan 8.360 nan 0.000 0.453 257 L N 1.786 123.057 121.223 0.081 0.000 1.989 257 L HA -0.210 3.975 4.340 -0.258 0.000 0.211 257 L C 2.022 178.906 176.870 0.024 0.000 1.071 257 L CA 1.915 56.756 54.840 0.002 0.000 0.749 257 L CB -0.403 41.604 42.059 -0.088 0.000 0.890 257 L HN -0.043 nan 8.230 nan 0.000 0.431 258 E N -0.331 119.890 120.200 0.034 0.000 2.153 258 E HA -0.133 4.062 4.350 -0.258 0.000 0.194 258 E C 2.266 178.885 176.600 0.032 0.000 0.988 258 E CA 1.344 57.762 56.400 0.030 0.000 0.811 258 E CB -0.358 29.355 29.700 0.022 0.000 0.746 258 E HN 0.562 nan 8.360 nan 0.000 0.466 259 S N 0.271 116.003 115.700 0.052 0.000 2.383 259 S HA -0.122 4.194 4.470 -0.258 0.000 0.227 259 S C 2.194 176.882 174.600 0.147 0.000 1.026 259 S CA 0.848 59.028 58.200 -0.034 0.000 0.981 259 S CB -0.290 62.837 63.200 -0.123 0.000 0.818 259 S HN 0.330 nan 8.310 nan 0.000 0.472 260 C N 1.848 121.335 119.300 0.312 0.000 2.440 260 C HA 0.030 4.335 4.460 -0.258 0.000 0.278 260 C C 2.593 177.680 174.990 0.161 0.000 1.295 260 C CA 0.410 59.613 59.018 0.308 0.000 1.738 260 C CB -0.886 26.958 27.740 0.173 0.000 1.987 260 C HN 0.578 nan 8.230 nan 0.000 0.492 261 K N 0.891 121.348 120.400 0.095 0.000 2.057 261 K HA -0.134 4.031 4.320 -0.258 0.000 0.207 261 K C 2.365 179.015 176.600 0.084 0.000 1.049 261 K CA 1.974 58.316 56.287 0.091 0.000 0.931 261 K CB -0.310 32.235 32.500 0.075 0.000 0.714 261 K HN 0.654 nan 8.250 nan 0.000 0.440 262 E N 1.576 121.809 120.200 0.055 0.000 2.058 262 E HA -0.190 4.005 4.350 -0.258 0.000 0.194 262 E C 1.856 178.492 176.600 0.061 0.000 0.997 262 E CA 1.503 57.920 56.400 0.028 0.000 0.801 262 E CB -0.858 28.820 29.700 -0.036 0.000 0.746 262 E HN 0.197 nan 8.360 nan 0.000 0.450 263 L N 0.716 122.008 121.223 0.115 0.000 2.083 263 L HA -0.157 4.028 4.340 -0.258 0.000 0.209 263 L C 2.720 179.679 176.870 0.149 0.000 1.083 263 L CA 2.730 57.684 54.840 0.190 0.000 0.752 263 L CB -0.445 41.850 42.059 0.394 0.000 0.899 263 L HN 0.574 nan 8.230 nan 0.000 0.433 264 Q N -0.575 119.301 119.800 0.126 0.000 2.096 264 Q HA -0.261 3.924 4.340 -0.258 0.000 0.204 264 Q C 1.970 178.013 176.000 0.071 0.000 0.982 264 Q CA 2.165 58.024 55.803 0.094 0.000 0.850 264 Q CB -0.097 28.710 28.738 0.114 0.000 0.901 264 Q HN 0.676 nan 8.270 nan 0.000 0.422 265 E N 0.205 120.445 120.200 0.067 0.000 2.051 265 E HA -0.187 4.008 4.350 -0.258 0.000 0.192 265 E C 2.194 178.824 176.600 0.049 0.000 0.991 265 E CA 1.315 57.744 56.400 0.048 0.000 0.799 265 E CB -0.145 29.579 29.700 0.040 0.000 0.748 265 E HN 0.414 nan 8.360 nan 0.000 0.449 266 L N 0.638 121.898 121.223 0.061 0.000 2.083 266 L HA -0.109 4.076 4.340 -0.258 0.000 0.209 266 L C 0.890 177.803 176.870 0.072 0.000 1.083 266 L CA 0.880 55.759 54.840 0.065 0.000 0.752 266 L CB -0.054 42.053 42.059 0.079 0.000 0.899 266 L HN -0.012 nan 8.230 nan 0.000 0.433 267 E N -0.748 119.502 120.200 0.083 0.000 2.795 267 E HA 0.202 4.397 4.350 -0.258 0.000 0.226 267 E C -1.966 174.668 176.600 0.056 0.000 1.088 267 E CA -1.519 54.930 56.400 0.081 0.000 0.812 267 E CB 1.131 30.903 29.700 0.119 0.000 1.328 267 E HN 0.085 nan 8.360 nan 0.000 0.410 268 P HA -0.032 nan 4.420 nan 0.000 0.233 268 P C 0.949 178.248 177.300 -0.002 0.000 1.167 268 P CA 0.801 63.910 63.100 0.016 0.000 0.770 268 P CB 0.381 32.087 31.700 0.010 0.000 0.837 269 E N -0.440 119.763 120.200 0.006 0.000 2.479 269 E HA 0.004 4.199 4.350 -0.258 0.000 0.193 269 E C 0.670 177.253 176.600 -0.029 0.000 1.049 269 E CA -0.159 56.234 56.400 -0.011 0.000 0.870 269 E CB -0.860 28.843 29.700 0.005 0.000 0.944 269 E HN 0.114 nan 8.360 nan 0.000 0.492 270 N N 1.120 119.808 118.700 -0.019 0.000 2.415 270 N HA 0.040 4.625 4.740 -0.258 0.000 0.246 270 N C 0.957 176.361 175.510 -0.177 0.000 1.078 270 N CA 0.227 53.254 53.050 -0.038 0.000 0.942 270 N CB 1.372 39.884 38.487 0.043 0.000 1.140 270 N HN 0.340 nan 8.380 nan 0.000 0.501 271 K N 3.503 123.702 120.400 -0.335 0.000 2.228 271 K HA 0.012 4.177 4.320 -0.258 0.000 0.202 271 K C 1.316 177.554 176.600 -0.603 0.000 1.051 271 K CA 0.909 56.917 56.287 -0.465 0.000 0.960 271 K CB -0.207 31.962 32.500 -0.551 0.000 0.743 271 K HN 0.445 nan 8.250 nan 0.000 0.458 272 W N 0.603 121.535 121.300 -0.615 0.000 2.358 272 W HA -0.101 4.383 4.660 -0.293 0.000 0.303 272 W C 2.444 178.170 176.519 -1.321 0.000 1.208 272 W CA 0.619 57.300 57.345 -1.106 0.000 1.274 272 W CB -1.007 27.322 29.460 -1.885 0.000 1.138 272 W HN 0.272 nan 8.180 nan 0.000 0.515 273 C N 0.561 119.311 119.300 -0.917 0.000 2.429 273 C HA -0.167 4.138 4.460 -0.258 0.000 0.277 273 C C 2.603 177.388 174.990 -0.341 0.000 1.262 273 C CA 1.156 59.807 59.018 -0.610 0.000 1.733 273 C CB -1.324 26.294 27.740 -0.203 0.000 2.010 273 C HN 0.324 nan 8.230 nan 0.000 0.483 274 L N 0.142 121.206 121.223 -0.264 0.000 2.017 274 L HA -0.132 4.053 4.340 -0.258 0.000 0.208 274 L C 2.691 179.424 176.870 -0.229 0.000 1.073 274 L CA 1.382 56.134 54.840 -0.147 0.000 0.745 274 L CB -0.849 41.174 42.059 -0.061 0.000 0.894 274 L HN 0.407 nan 8.230 nan 0.000 0.432 275 L N -0.380 120.684 121.223 -0.266 0.000 2.042 275 L HA -0.235 3.950 4.340 -0.258 0.000 0.210 275 L C 2.566 179.328 176.870 -0.180 0.000 1.076 275 L CA 1.766 56.475 54.840 -0.218 0.000 0.749 275 L CB -0.348 41.599 42.059 -0.186 0.000 0.893 275 L HN 0.344 nan 8.230 nan 0.000 0.432 276 T N 0.065 114.497 114.554 -0.202 0.000 2.821 276 T HA -0.159 4.036 4.350 -0.258 0.000 0.267 276 T C 1.854 176.480 174.700 -0.122 0.000 1.046 276 T CA 1.307 63.355 62.100 -0.086 0.000 1.139 276 T CB -0.191 68.651 68.868 -0.043 0.000 0.871 276 T HN 0.260 nan 8.240 nan 0.000 0.454 277 I N 0.636 121.060 120.570 -0.243 0.000 2.163 277 I HA -0.175 3.840 4.170 -0.258 0.000 0.243 277 I C 2.210 178.081 176.117 -0.410 0.000 1.085 277 I CA 1.376 62.447 61.300 -0.382 0.000 1.347 277 I CB -0.362 37.236 38.000 -0.671 0.000 1.044 277 I HN 0.223 nan 8.210 nan 0.000 0.408 278 I N 0.340 120.681 120.570 -0.381 0.000 2.163 278 I HA -0.328 3.687 4.170 -0.258 0.000 0.243 278 I C 2.401 178.413 176.117 -0.176 0.000 1.085 278 I CA 1.589 62.713 61.300 -0.293 0.000 1.347 278 I CB -0.326 37.461 38.000 -0.354 0.000 1.044 278 I HN 0.195 nan 8.210 nan 0.000 0.408 279 L N -0.089 121.073 121.223 -0.102 0.000 2.093 279 L HA -0.204 3.981 4.340 -0.258 0.000 0.208 279 L C 2.500 179.312 176.870 -0.097 0.000 1.085 279 L CA 1.160 55.969 54.840 -0.052 0.000 0.755 279 L CB -0.523 41.553 42.059 0.028 0.000 0.904 279 L HN 0.269 nan 8.230 nan 0.000 0.435 280 L N -0.985 120.178 121.223 -0.101 0.000 2.056 280 L HA -0.220 3.966 4.340 -0.258 0.000 0.207 280 L C 2.694 179.452 176.870 -0.185 0.000 1.078 280 L CA 1.346 56.122 54.840 -0.106 0.000 0.749 280 L CB -0.366 41.645 42.059 -0.080 0.000 0.901 280 L HN 0.273 nan 8.230 nan 0.000 0.433 281 M N -1.154 118.274 119.600 -0.288 0.000 2.117 281 M HA -0.192 4.134 4.480 -0.258 0.000 0.262 281 M C 2.467 178.685 176.300 -0.137 0.000 1.065 281 M CA 1.499 56.581 55.300 -0.363 0.000 1.114 281 M CB -0.425 31.917 32.600 -0.431 0.000 1.361 281 M HN 0.149 nan 8.290 nan 0.000 0.408 282 R N 0.257 120.648 120.500 -0.182 0.000 2.091 282 R HA -0.105 4.080 4.340 -0.258 0.000 0.238 282 R C 2.201 178.417 176.300 -0.140 0.000 1.136 282 R CA 1.794 57.760 56.100 -0.224 0.000 0.959 282 R CB -0.929 29.121 30.300 -0.417 0.000 0.856 282 R HN 0.426 nan 8.270 nan 0.000 0.437 283 A N 0.481 123.231 122.820 -0.117 0.000 2.015 283 A HA -0.053 4.112 4.320 -0.258 0.000 0.219 283 A C 2.280 179.841 177.584 -0.039 0.000 1.163 283 A CA 0.911 52.900 52.037 -0.081 0.000 0.646 283 A CB -0.228 18.723 19.000 -0.082 0.000 0.806 283 A HN 0.172 nan 8.150 nan 0.000 0.448 284 L N -1.717 119.498 121.223 -0.012 0.000 2.130 284 L HA 0.135 4.320 4.340 -0.258 0.000 0.200 284 L C 0.211 177.146 176.870 0.107 0.000 1.075 284 L CA 0.880 55.756 54.840 0.061 0.000 0.768 284 L CB 0.322 42.444 42.059 0.105 0.000 0.933 284 L HN 0.323 nan 8.230 nan 0.000 0.451 285 D N -1.895 118.603 120.400 0.164 0.000 2.484 285 D HA 0.051 4.536 4.640 -0.258 0.000 0.223 285 D C -2.206 174.179 176.300 0.142 0.000 1.350 285 D CA -0.816 53.259 54.000 0.125 0.000 0.940 285 D CB 0.971 41.816 40.800 0.075 0.000 1.525 285 D HN -0.194 nan 8.370 nan 0.000 0.504 286 P HA -0.100 nan 4.420 nan 0.000 0.215 286 P C 1.929 179.262 177.300 0.056 0.000 1.153 286 P CA 0.654 63.772 63.100 0.031 0.000 0.853 286 P CB 0.628 32.303 31.700 -0.042 0.000 0.788 287 L N -1.544 119.701 121.223 0.036 0.000 2.072 287 L HA -0.108 4.077 4.340 -0.258 0.000 0.205 287 L C 2.593 179.461 176.870 -0.003 0.000 1.079 287 L CA 0.858 55.713 54.840 0.024 0.000 0.752 287 L CB -1.023 41.057 42.059 0.035 0.000 0.906 287 L HN -0.029 nan 8.230 nan 0.000 0.436 288 L N -0.896 120.292 121.223 -0.059 0.000 2.131 288 L HA -0.196 3.989 4.340 -0.258 0.000 0.210 288 L C 1.523 178.233 176.870 -0.267 0.000 1.092 288 L CA 1.797 56.515 54.840 -0.203 0.000 0.759 288 L CB -0.420 41.430 42.059 -0.349 0.000 0.903 288 L HN 0.140 nan 8.230 nan 0.000 0.435 289 Y N -0.779 119.529 120.300 0.013 0.000 2.625 289 Y HA 0.171 4.575 4.550 -0.243 0.000 0.285 289 Y C 2.005 177.928 175.900 0.038 0.000 1.168 289 Y CA -0.043 58.068 58.100 0.019 0.000 1.250 289 Y CB -0.388 38.070 38.460 -0.004 0.000 1.130 289 Y HN 0.326 nan 8.280 nan 0.000 0.526 290 E N 1.035 121.318 120.200 0.138 0.000 2.077 290 E HA -0.241 3.954 4.350 -0.258 0.000 0.193 290 E C 2.416 179.099 176.600 0.138 0.000 0.989 290 E CA 1.247 57.722 56.400 0.125 0.000 0.800 290 E CB 0.161 29.906 29.700 0.074 0.000 0.746 290 E HN 0.246 nan 8.360 nan 0.000 0.452 291 K N 0.831 121.300 120.400 0.116 0.000 2.026 291 K HA -0.232 3.933 4.320 -0.258 0.000 0.208 291 K C 1.758 178.447 176.600 0.149 0.000 1.048 291 K CA 1.961 58.313 56.287 0.109 0.000 0.929 291 K CB -0.073 32.474 32.500 0.079 0.000 0.713 291 K HN 0.058 nan 8.250 nan 0.000 0.439 292 E N 0.064 120.382 120.200 0.197 0.000 2.106 292 E HA -0.076 4.119 4.350 -0.258 0.000 0.192 292 E C 2.015 178.789 176.600 0.290 0.000 0.984 292 E CA 1.731 58.284 56.400 0.254 0.000 0.806 292 E CB -0.326 29.555 29.700 0.302 0.000 0.750 292 E HN 0.356 nan 8.360 nan 0.000 0.458 293 T N 1.065 115.756 114.554 0.229 0.000 2.684 293 T HA -0.149 4.046 4.350 -0.258 0.000 0.267 293 T C 1.818 176.708 174.700 0.317 0.000 1.036 293 T CA 1.050 63.276 62.100 0.212 0.000 1.148 293 T CB -0.283 68.721 68.868 0.226 0.000 0.863 293 T HN 0.083 nan 8.240 nan 0.000 0.436 294 L N 0.557 121.960 121.223 0.299 0.000 2.093 294 L HA -0.132 4.053 4.340 -0.258 0.000 0.208 294 L C 2.909 179.908 176.870 0.215 0.000 1.085 294 L CA 1.333 56.347 54.840 0.290 0.000 0.755 294 L CB -0.590 41.570 42.059 0.167 0.000 0.904 294 L HN 0.332 nan 8.230 nan 0.000 0.435 295 Q N -0.935 118.951 119.800 0.143 0.000 2.050 295 Q HA -0.228 3.957 4.340 -0.258 0.000 0.202 295 Q C 2.153 178.131 176.000 -0.037 0.000 0.980 295 Q CA 1.846 57.667 55.803 0.030 0.000 0.840 295 Q CB -0.232 28.494 28.738 -0.021 0.000 0.898 295 Q HN 0.452 nan 8.270 nan 0.000 0.424 296 Y N -0.873 119.425 120.300 -0.003 0.000 2.274 296 Y HA -0.213 4.179 4.550 -0.263 0.000 0.290 296 Y C 1.833 177.668 175.900 -0.108 0.000 1.145 296 Y CA 0.978 59.025 58.100 -0.089 0.000 1.203 296 Y CB -0.052 38.307 38.460 -0.169 0.000 0.984 296 Y HN 0.088 nan 8.280 nan 0.000 0.533 297 F N -0.504 119.512 119.950 0.110 0.000 2.134 297 F HA -0.259 4.151 4.527 -0.194 0.000 0.299 297 F C 2.512 178.306 175.800 -0.010 0.000 1.097 297 F CA 1.692 59.713 58.000 0.036 0.000 1.264 297 F CB -0.859 38.152 39.000 0.018 0.000 1.001 297 F HN -0.138 nan 8.300 nan 0.000 0.479 298 S N -0.784 115.011 115.700 0.157 0.000 2.356 298 S HA -0.183 4.133 4.470 -0.258 0.000 0.223 298 S C 2.095 176.698 174.600 0.004 0.000 1.032 298 S CA 1.836 60.069 58.200 0.056 0.000 1.005 298 S CB -0.739 62.473 63.200 0.021 0.000 0.867 298 S HN 0.385 nan 8.310 nan 0.000 0.449 299 T N 2.931 117.460 114.554 -0.042 0.000 2.708 299 T HA -0.004 4.191 4.350 -0.258 0.000 0.266 299 T C 1.751 176.421 174.700 -0.049 0.000 1.037 299 T CA 0.885 62.937 62.100 -0.080 0.000 1.146 299 T CB -0.478 68.283 68.868 -0.179 0.000 0.865 299 T HN 0.196 nan 8.240 nan 0.000 0.435 300 L N 0.596 121.803 121.223 -0.027 0.000 2.012 300 L HA -0.149 4.036 4.340 -0.258 0.000 0.210 300 L C 2.608 179.460 176.870 -0.030 0.000 1.073 300 L CA 1.684 56.499 54.840 -0.041 0.000 0.748 300 L CB -0.313 41.718 42.059 -0.047 0.000 0.891 300 L HN 0.266 nan 8.230 nan 0.000 0.431 301 K N -0.505 119.904 120.400 0.015 0.000 2.097 301 K HA -0.173 3.992 4.320 -0.258 0.000 0.206 301 K C 2.025 178.615 176.600 -0.018 0.000 1.049 301 K CA 1.316 57.608 56.287 0.008 0.000 0.933 301 K CB -0.164 32.352 32.500 0.027 0.000 0.717 301 K HN 0.391 nan 8.250 nan 0.000 0.442 302 A N 1.133 123.939 122.820 -0.023 0.000 1.930 302 A HA -0.112 4.054 4.320 -0.258 0.000 0.217 302 A C 2.278 179.837 177.584 -0.041 0.000 1.175 302 A CA 1.663 53.682 52.037 -0.031 0.000 0.627 302 A CB -0.571 18.410 19.000 -0.032 0.000 0.815 302 A HN 0.234 nan 8.150 nan 0.000 0.443 303 V N -2.091 117.790 119.914 -0.055 0.000 2.951 303 V HA 0.093 4.058 4.120 -0.258 0.000 0.255 303 V C 0.494 176.533 176.094 -0.092 0.000 1.088 303 V CA 2.054 64.312 62.300 -0.071 0.000 1.109 303 V CB -0.108 31.667 31.823 -0.081 0.000 0.724 303 V HN 0.366 nan 8.190 nan 0.000 0.471 304 D N 0.511 120.854 120.400 -0.095 0.000 2.749 304 D HA 0.372 4.857 4.640 -0.258 0.000 0.338 304 D C -1.506 174.754 176.300 -0.066 0.000 1.236 304 D CA -1.894 52.039 54.000 -0.112 0.000 0.845 304 D CB 1.182 41.872 40.800 -0.184 0.000 1.080 304 D HN 0.276 nan 8.370 nan 0.000 0.497 305 P HA -0.163 nan 4.420 nan 0.000 0.218 305 P C 1.724 179.012 177.300 -0.021 0.000 1.148 305 P CA 0.776 63.859 63.100 -0.028 0.000 0.822 305 P CB 0.216 31.901 31.700 -0.024 0.000 0.784 306 M N -1.348 118.234 119.600 -0.029 0.000 2.279 306 M HA -0.127 4.199 4.480 -0.258 0.000 0.264 306 M C 1.687 177.981 176.300 -0.009 0.000 1.062 306 M CA 1.508 56.796 55.300 -0.020 0.000 1.099 306 M CB -0.334 32.250 32.600 -0.026 0.000 1.394 306 M HN -0.203 nan 8.290 nan 0.000 0.426 307 R N -0.202 120.292 120.500 -0.010 0.000 2.388 307 R HA 0.255 4.440 4.340 -0.258 0.000 0.247 307 R C 1.672 178.019 176.300 0.078 0.000 0.931 307 R CA 0.255 56.380 56.100 0.042 0.000 1.082 307 R CB -0.619 29.698 30.300 0.027 0.000 1.135 307 R HN 0.269 nan 8.270 nan 0.000 0.525 308 A N 0.316 123.154 122.820 0.030 0.000 1.940 308 A HA -0.173 3.992 4.320 -0.258 0.000 0.219 308 A C 2.187 179.772 177.584 0.002 0.000 1.176 308 A CA 1.909 53.954 52.037 0.014 0.000 0.631 308 A CB -0.574 18.424 19.000 -0.004 0.000 0.814 308 A HN 0.361 nan 8.150 nan 0.000 0.446 309 A N -1.587 121.244 122.820 0.018 0.000 1.897 309 A HA -0.022 4.143 4.320 -0.258 0.000 0.215 309 A C 2.124 179.710 177.584 0.004 0.000 1.181 309 A CA 1.545 53.583 52.037 0.000 0.000 0.620 309 A CB -0.791 18.217 19.000 0.012 0.000 0.821 309 A HN 0.765 nan 8.150 nan 0.000 0.443 310 Y N 0.789 121.061 120.300 -0.046 0.000 2.128 310 Y HA -0.187 4.181 4.550 -0.304 0.000 0.284 310 Y C 1.853 177.717 175.900 -0.060 0.000 1.154 310 Y CA 1.918 59.990 58.100 -0.046 0.000 1.149 310 Y CB -0.429 38.014 38.460 -0.028 0.000 0.976 310 Y HN 0.203 nan 8.280 nan 0.000 0.505 311 L N -0.108 120.998 121.223 -0.195 0.000 2.083 311 L HA -0.204 3.981 4.340 -0.258 0.000 0.209 311 L C 2.077 178.728 176.870 -0.364 0.000 1.083 311 L CA 1.460 56.169 54.840 -0.219 0.000 0.752 311 L CB -0.589 41.518 42.059 0.079 0.000 0.899 311 L HN 0.176 nan 8.230 nan 0.000 0.433 312 D N -0.115 120.117 120.400 -0.280 0.000 2.117 312 D HA -0.163 4.322 4.640 -0.258 0.000 0.198 312 D C 1.810 177.892 176.300 -0.363 0.000 0.982 312 D CA 1.069 54.880 54.000 -0.315 0.000 0.828 312 D CB -0.131 40.557 40.800 -0.186 0.000 0.967 312 D HN 0.241 nan 8.370 nan 0.000 0.464 313 D N -0.014 120.192 120.400 -0.323 0.000 2.144 313 D HA -0.100 4.385 4.640 -0.258 0.000 0.200 313 D C 2.114 178.152 176.300 -0.437 0.000 0.978 313 D CA 0.239 54.058 54.000 -0.302 0.000 0.833 313 D CB -0.196 40.485 40.800 -0.198 0.000 0.961 313 D HN 0.129 nan 8.370 nan 0.000 0.470 314 L N 0.918 121.755 121.223 -0.644 0.000 2.056 314 L HA -0.079 4.106 4.340 -0.258 0.000 0.207 314 L C 2.265 178.561 176.870 -0.956 0.000 1.078 314 L CA 1.470 55.821 54.840 -0.814 0.000 0.749 314 L CB -0.277 41.266 42.059 -0.859 0.000 0.901 314 L HN -0.134 nan 8.230 nan 0.000 0.433 315 R N -0.983 118.922 120.500 -0.992 0.000 2.081 315 R HA -0.134 4.052 4.340 -0.258 0.000 0.235 315 R C 2.161 178.181 176.300 -0.467 0.000 1.131 315 R CA 1.740 57.223 56.100 -1.028 0.000 0.960 315 R CB -0.367 29.037 30.300 -1.494 0.000 0.856 315 R HN 0.414 nan 8.270 nan 0.000 0.436 316 S N 1.044 116.511 115.700 -0.389 0.000 2.370 316 S HA -0.166 4.149 4.470 -0.258 0.000 0.226 316 S C 1.772 176.286 174.600 -0.143 0.000 1.033 316 S CA 1.575 59.645 58.200 -0.217 0.000 1.011 316 S CB -0.215 62.873 63.200 -0.186 0.000 0.852 316 S HN 0.390 nan 8.310 nan 0.000 0.457 317 K N 0.591 120.876 120.400 -0.191 0.000 2.032 317 K HA -0.067 4.098 4.320 -0.258 0.000 0.209 317 K C 1.795 178.467 176.600 0.120 0.000 1.048 317 K CA 1.410 57.654 56.287 -0.071 0.000 0.927 317 K CB -0.303 32.113 32.500 -0.139 0.000 0.712 317 K HN 0.429 nan 8.250 nan 0.000 0.441 318 F N 0.858 120.786 119.950 -0.036 0.000 2.234 318 F HA -0.166 4.187 4.527 -0.289 0.000 0.299 318 F C 2.122 177.920 175.800 -0.003 0.000 1.087 318 F CA 0.141 58.147 58.000 0.011 0.000 1.340 318 F CB -0.022 39.026 39.000 0.079 0.000 1.031 318 F HN 0.017 nan 8.300 nan 0.000 0.500 319 L N -0.569 120.737 121.223 0.138 0.000 2.093 319 L HA -0.218 3.967 4.340 -0.258 0.000 0.208 319 L C 2.341 179.235 176.870 0.040 0.000 1.085 319 L CA 0.561 55.437 54.840 0.060 0.000 0.755 319 L CB -0.448 41.608 42.059 -0.005 0.000 0.904 319 L HN 0.152 nan 8.230 nan 0.000 0.435 320 L N -0.087 121.157 121.223 0.035 0.000 2.027 320 L HA -0.187 3.998 4.340 -0.258 0.000 0.206 320 L C 2.438 179.331 176.870 0.039 0.000 1.074 320 L CA 1.695 56.549 54.840 0.024 0.000 0.745 320 L CB -0.403 41.665 42.059 0.015 0.000 0.898 320 L HN 0.189 nan 8.230 nan 0.000 0.433 321 E N -0.679 119.565 120.200 0.074 0.000 2.070 321 E HA -0.270 3.926 4.350 -0.258 0.000 0.197 321 E C 1.885 178.508 176.600 0.038 0.000 1.004 321 E CA 1.538 57.978 56.400 0.066 0.000 0.805 321 E CB -0.172 29.586 29.700 0.097 0.000 0.744 321 E HN 0.495 nan 8.360 nan 0.000 0.451 322 N N 0.190 118.915 118.700 0.041 0.000 2.120 322 N HA -0.103 4.482 4.740 -0.258 0.000 0.188 322 N C 1.870 177.372 175.510 -0.014 0.000 1.024 322 N CA 1.152 54.211 53.050 0.016 0.000 0.852 322 N CB -0.395 38.109 38.487 0.027 0.000 1.003 322 N HN -0.019 nan 8.380 nan 0.000 0.424 323 S N 0.182 115.874 115.700 -0.012 0.000 2.370 323 S HA -0.071 4.244 4.470 -0.258 0.000 0.226 323 S C 2.193 176.773 174.600 -0.032 0.000 1.033 323 S CA 0.814 58.994 58.200 -0.033 0.000 1.011 323 S CB -0.332 62.855 63.200 -0.022 0.000 0.852 323 S HN 0.103 nan 8.310 nan 0.000 0.457 324 V N 1.957 121.866 119.914 -0.007 0.000 2.427 324 V HA -0.121 3.844 4.120 -0.258 0.000 0.248 324 V C 2.145 178.247 176.094 0.012 0.000 1.051 324 V CA 1.370 63.673 62.300 0.004 0.000 1.048 324 V CB -0.704 31.129 31.823 0.017 0.000 0.666 324 V HN 0.407 nan 8.190 nan 0.000 0.456 325 L N -0.503 120.728 121.223 0.013 0.000 2.017 325 L HA -0.189 3.996 4.340 -0.258 0.000 0.208 325 L C 2.614 179.499 176.870 0.025 0.000 1.073 325 L CA 1.760 56.627 54.840 0.044 0.000 0.745 325 L CB -0.643 41.443 42.059 0.046 0.000 0.894 325 L HN 0.255 nan 8.230 nan 0.000 0.432 326 K N -0.155 120.166 120.400 -0.131 0.000 2.063 326 K HA -0.209 3.956 4.320 -0.258 0.000 0.208 326 K C 2.348 178.750 176.600 -0.330 0.000 1.048 326 K CA 2.075 58.092 56.287 -0.450 0.000 0.928 326 K CB -0.385 31.896 32.500 -0.365 0.000 0.713 326 K HN 0.340 nan 8.250 nan 0.000 0.442 327 M N 0.878 120.409 119.600 -0.115 0.000 2.460 327 M HA -0.049 4.276 4.480 -0.258 0.000 0.263 327 M C 1.750 178.081 176.300 0.052 0.000 1.071 327 M CA 1.764 57.044 55.300 -0.034 0.000 1.096 327 M CB -0.952 31.636 32.600 -0.021 0.000 1.408 327 M HN 0.203 nan 8.290 nan 0.000 0.463 328 E N -0.968 119.291 120.200 0.098 0.000 2.472 328 E HA -0.042 4.153 4.350 -0.258 0.000 0.200 328 E C -0.427 176.312 176.600 0.233 0.000 1.046 328 E CA -0.127 56.358 56.400 0.142 0.000 0.871 328 E CB -0.211 29.564 29.700 0.126 0.000 0.806 328 E HN 0.799 nan 8.360 nan 0.000 0.533 329 Y N 0.807 121.105 120.300 -0.003 0.000 2.526 329 Y HA 0.148 4.543 4.550 -0.259 0.000 0.330 329 Y C 0.980 176.878 175.900 -0.003 0.000 1.156 329 Y CA -0.286 57.812 58.100 -0.004 0.000 1.419 329 Y CB 0.539 38.996 38.460 -0.005 0.000 1.250 329 Y HN 0.154 nan 8.280 nan 0.000 0.540 330 A N 0.000 122.887 122.820 0.112 0.000 2.254 330 A HA 0.000 4.165 4.320 -0.258 0.000 0.244 330 A CA 0.000 52.052 52.037 0.025 0.000 0.836 330 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 330 A HN 0.000 nan 8.150 nan 0.000 0.486