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 2py8_1_A DATA FIRST_RESID 2 DATA SEQUENCE QTKHIAQATV KVLQSYLTYQ AVLRIQSELG ETNPPQAIWL NQYLASHSIQ DATA SEQUENCE NGETFLTELL DENKELVLRI LAVREDIAES VLDFLPGMTR NSLAESNIAH DATA SEQUENCE RRHLLERLTR TVAEVDNFPS 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.069 176.000 0.115 0.000 1.003 2 Q CA 0.000 55.870 55.803 0.112 0.000 1.022 2 Q CB 0.000 28.823 28.738 0.142 0.000 1.108 3 T N 0.872 115.472 114.554 0.076 0.000 2.652 3 T HA -0.153 4.197 4.350 0.000 0.000 0.267 3 T C 1.478 176.201 174.700 0.038 0.000 1.039 3 T CA 2.088 64.216 62.100 0.047 0.000 1.153 3 T CB -0.087 68.797 68.868 0.027 0.000 0.863 3 T HN 0.299 nan 8.240 nan 0.000 0.428 4 K N 0.161 120.570 120.400 0.015 0.000 2.097 4 K HA -0.094 4.226 4.320 0.000 0.000 0.206 4 K C 2.073 178.617 176.600 -0.093 0.000 1.049 4 K CA 1.308 57.557 56.287 -0.062 0.000 0.933 4 K CB -0.260 32.163 32.500 -0.129 0.000 0.717 4 K HN 0.516 nan 8.250 nan 0.000 0.442 5 H N -0.466 118.608 119.070 0.006 0.000 2.387 5 H HA -0.029 4.527 4.556 0.000 0.000 0.299 5 H C 1.778 177.110 175.328 0.007 0.000 1.090 5 H CA 1.824 57.876 56.048 0.007 0.000 1.332 5 H CB -0.008 29.757 29.762 0.006 0.000 1.386 5 H HN 0.131 nan 8.280 nan 0.000 0.516 6 I N 0.098 120.738 120.570 0.117 0.000 2.226 6 I HA -0.267 3.903 4.170 0.000 0.000 0.245 6 I C 2.622 178.763 176.117 0.039 0.000 1.100 6 I CA 0.903 62.242 61.300 0.065 0.000 1.374 6 I CB -0.352 37.676 38.000 0.047 0.000 1.057 6 I HN 0.337 nan 8.210 nan 0.000 0.413 7 A N 0.280 123.114 122.820 0.024 0.000 1.908 7 A HA -0.277 4.043 4.320 0.000 0.000 0.218 7 A C 2.238 179.827 177.584 0.008 0.000 1.181 7 A CA 1.688 53.731 52.037 0.009 0.000 0.627 7 A CB -0.667 18.330 19.000 -0.004 0.000 0.818 7 A HN 0.460 nan 8.150 nan 0.000 0.445 8 Q N -0.706 119.094 119.800 -0.000 0.000 2.030 8 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 8 Q C 2.475 178.490 176.000 0.026 0.000 0.986 8 Q CA 1.554 57.359 55.803 0.003 0.000 0.843 8 Q CB -0.436 28.293 28.738 -0.016 0.000 0.904 8 Q HN 0.684 nan 8.270 nan 0.000 0.420 9 A N 0.478 123.322 122.820 0.040 0.000 1.908 9 A HA -0.218 4.102 4.320 0.000 0.000 0.218 9 A C 2.245 179.849 177.584 0.032 0.000 1.181 9 A CA 2.050 54.112 52.037 0.042 0.000 0.627 9 A CB -0.990 18.038 19.000 0.047 0.000 0.818 9 A HN 0.376 nan 8.150 nan 0.000 0.445 10 T N -0.474 114.097 114.554 0.027 0.000 2.821 10 T HA -0.092 4.258 4.350 0.000 0.000 0.267 10 T C 1.846 176.563 174.700 0.029 0.000 1.046 10 T CA 1.415 63.529 62.100 0.023 0.000 1.139 10 T CB -0.394 68.485 68.868 0.018 0.000 0.871 10 T HN 0.165 nan 8.240 nan 0.000 0.454 11 V N 1.419 121.350 119.914 0.029 0.000 2.295 11 V HA -0.187 3.933 4.120 0.000 0.000 0.246 11 V C 2.472 178.592 176.094 0.044 0.000 1.049 11 V CA 1.606 63.927 62.300 0.034 0.000 1.024 11 V CB -0.480 31.359 31.823 0.025 0.000 0.648 11 V HN 0.450 nan 8.190 nan 0.000 0.447 12 K N -0.338 120.088 120.400 0.042 0.000 2.063 12 K HA -0.160 4.160 4.320 0.000 0.000 0.208 12 K C 2.048 178.684 176.600 0.059 0.000 1.048 12 K CA 1.534 57.850 56.287 0.050 0.000 0.928 12 K CB -0.443 32.084 32.500 0.045 0.000 0.713 12 K HN 0.319 nan 8.250 nan 0.000 0.442 13 V N 1.726 121.672 119.914 0.053 0.000 2.295 13 V HA -0.250 3.870 4.120 0.000 0.000 0.246 13 V C 2.218 178.368 176.094 0.093 0.000 1.049 13 V CA 1.533 63.868 62.300 0.059 0.000 1.024 13 V CB -0.364 31.477 31.823 0.031 0.000 0.648 13 V HN 0.321 nan 8.190 nan 0.000 0.447 14 L N -0.494 120.778 121.223 0.082 0.000 1.989 14 L HA -0.300 4.040 4.340 0.000 0.000 0.211 14 L C 2.726 179.681 176.870 0.142 0.000 1.071 14 L CA 2.240 57.147 54.840 0.112 0.000 0.749 14 L CB -0.362 41.744 42.059 0.078 0.000 0.890 14 L HN 0.416 nan 8.230 nan 0.000 0.431 15 Q N -0.942 118.918 119.800 0.101 0.000 2.096 15 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 15 Q C 2.191 178.250 176.000 0.099 0.000 0.982 15 Q CA 2.135 57.992 55.803 0.090 0.000 0.850 15 Q CB 0.074 28.854 28.738 0.070 0.000 0.901 15 Q HN 0.446 nan 8.270 nan 0.000 0.422 16 S N -0.492 115.272 115.700 0.107 0.000 2.368 16 S HA -0.165 4.305 4.470 0.000 0.000 0.225 16 S C 1.471 176.147 174.600 0.126 0.000 1.030 16 S CA 1.094 59.354 58.200 0.100 0.000 0.999 16 S CB -0.452 62.800 63.200 0.086 0.000 0.844 16 S HN 0.504 nan 8.310 nan 0.000 0.459 17 Y N 2.221 122.553 120.300 0.054 0.000 2.181 17 Y HA -0.055 4.495 4.550 -0.000 0.000 0.288 17 Y C 1.866 177.838 175.900 0.120 0.000 1.146 17 Y CA 1.178 59.333 58.100 0.092 0.000 1.164 17 Y CB -0.387 38.114 38.460 0.068 0.000 0.982 17 Y HN 0.155 nan 8.280 nan 0.000 0.515 18 L N -1.184 120.091 121.223 0.086 0.000 2.131 18 L HA -0.232 4.108 4.340 0.000 0.000 0.210 18 L C 2.234 179.082 176.870 -0.037 0.000 1.092 18 L CA 1.698 56.542 54.840 0.007 0.000 0.759 18 L CB -0.909 41.188 42.059 0.063 0.000 0.903 18 L HN 0.191 nan 8.230 nan 0.000 0.435 19 T N -1.163 113.393 114.554 0.004 0.000 2.746 19 T HA -0.271 4.079 4.350 0.000 0.000 0.267 19 T C 1.680 176.351 174.700 -0.048 0.000 1.039 19 T CA 1.531 63.633 62.100 0.004 0.000 1.142 19 T CB -0.425 68.471 68.868 0.046 0.000 0.866 19 T HN 0.386 nan 8.240 nan 0.000 0.444 20 Y N 1.567 121.733 120.300 -0.224 0.000 2.128 20 Y HA -0.258 4.292 4.550 -0.000 0.000 0.284 20 Y C 2.808 178.547 175.900 -0.268 0.000 1.154 20 Y CA 1.541 59.469 58.100 -0.288 0.000 1.149 20 Y CB -0.178 38.081 38.460 -0.336 0.000 0.976 20 Y HN 0.059 nan 8.280 nan 0.000 0.505 21 Q N 0.719 120.243 119.800 -0.459 0.000 2.061 21 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 21 Q C 2.399 178.219 176.000 -0.301 0.000 0.984 21 Q CA 2.063 57.583 55.803 -0.471 0.000 0.846 21 Q CB -0.727 27.812 28.738 -0.332 0.000 0.902 21 Q HN 0.607 nan 8.270 nan 0.000 0.421 22 A N -0.812 121.898 122.820 -0.184 0.000 1.933 22 A HA -0.146 4.174 4.320 0.000 0.000 0.218 22 A C 2.279 179.799 177.584 -0.106 0.000 1.175 22 A CA 1.631 53.603 52.037 -0.108 0.000 0.628 22 A CB -0.820 18.151 19.000 -0.048 0.000 0.814 22 A HN 0.262 nan 8.150 nan 0.000 0.444 23 V N 0.199 120.036 119.914 -0.127 0.000 2.343 23 V HA -0.258 3.862 4.120 0.000 0.000 0.247 23 V C 2.562 178.575 176.094 -0.135 0.000 1.051 23 V CA 1.911 64.159 62.300 -0.085 0.000 1.036 23 V CB -0.700 31.079 31.823 -0.074 0.000 0.654 23 V HN 0.575 nan 8.190 nan 0.000 0.451 24 L N -0.420 120.635 121.223 -0.279 0.000 2.046 24 L HA -0.210 4.130 4.340 0.000 0.000 0.208 24 L C 2.726 179.506 176.870 -0.149 0.000 1.077 24 L CA 2.038 56.723 54.840 -0.257 0.000 0.747 24 L CB -0.662 41.149 42.059 -0.414 0.000 0.896 24 L HN 0.288 nan 8.230 nan 0.000 0.432 25 R N 0.836 121.252 120.500 -0.141 0.000 2.083 25 R HA -0.183 4.157 4.340 0.000 0.000 0.237 25 R C 2.259 178.527 176.300 -0.053 0.000 1.137 25 R CA 1.625 57.673 56.100 -0.086 0.000 0.951 25 R CB -0.258 29.996 30.300 -0.076 0.000 0.851 25 R HN 0.288 nan 8.270 nan 0.000 0.434 26 I N 0.432 120.976 120.570 -0.044 0.000 2.394 26 I HA -0.258 3.912 4.170 0.000 0.000 0.251 26 I C 2.632 178.748 176.117 -0.002 0.000 1.136 26 I CA 1.156 62.447 61.300 -0.015 0.000 1.425 26 I CB -0.280 37.720 38.000 0.001 0.000 1.079 26 I HN 0.421 nan 8.210 nan 0.000 0.425 27 Q N 0.386 120.181 119.800 -0.008 0.000 2.046 27 Q HA -0.177 4.163 4.340 0.000 0.000 0.200 27 Q C 2.404 178.406 176.000 0.003 0.000 0.975 27 Q CA 1.854 57.664 55.803 0.010 0.000 0.836 27 Q CB 0.112 28.849 28.738 -0.002 0.000 0.896 27 Q HN 0.386 nan 8.270 nan 0.000 0.428 28 S N 0.615 116.305 115.700 -0.017 0.000 2.359 28 S HA -0.191 4.279 4.470 0.000 0.000 0.224 28 S C 1.634 176.229 174.600 -0.008 0.000 1.035 28 S CA 1.523 59.715 58.200 -0.015 0.000 1.018 28 S CB -0.193 62.991 63.200 -0.028 0.000 0.876 28 S HN 0.405 nan 8.310 nan 0.000 0.448 29 E N 0.775 120.969 120.200 -0.010 0.000 2.072 29 E HA -0.065 4.285 4.350 0.000 0.000 0.191 29 E C 2.038 178.638 176.600 -0.000 0.000 0.985 29 E CA 0.851 57.247 56.400 -0.007 0.000 0.801 29 E CB -0.260 29.434 29.700 -0.010 0.000 0.750 29 E HN 0.400 nan 8.360 nan 0.000 0.452 30 L N 0.346 121.573 121.223 0.007 0.000 2.131 30 L HA -0.091 4.249 4.340 0.000 0.000 0.210 30 L C 2.458 179.339 176.870 0.018 0.000 1.092 30 L CA 0.921 55.769 54.840 0.015 0.000 0.759 30 L CB -0.535 41.542 42.059 0.031 0.000 0.903 30 L HN 0.237 nan 8.230 nan 0.000 0.435 31 G N -0.694 108.116 108.800 0.017 0.000 2.527 31 G HA2 -0.186 3.774 3.960 0.000 0.000 0.219 31 G HA3 -0.186 3.774 3.960 0.000 0.000 0.219 31 G C 1.387 176.294 174.900 0.010 0.000 1.117 31 G CA 0.550 45.660 45.100 0.016 0.000 0.759 31 G HN 0.468 nan 8.290 nan 0.000 0.556 32 E N -0.832 119.372 120.200 0.006 0.000 2.288 32 E HA -0.030 4.320 4.350 0.000 0.000 0.200 32 E C 2.735 179.336 176.600 0.003 0.000 0.880 32 E CA 0.935 57.337 56.400 0.003 0.000 0.971 32 E CB 0.040 29.740 29.700 -0.001 0.000 0.954 32 E HN 0.440 nan 8.360 nan 0.000 0.489 33 T N -0.825 113.729 114.554 0.001 0.000 2.978 33 T HA -0.007 4.343 4.350 0.000 0.000 0.262 33 T C 0.947 175.646 174.700 -0.001 0.000 1.063 33 T CA 0.735 62.834 62.100 -0.002 0.000 1.140 33 T CB 0.099 68.964 68.868 -0.006 0.000 0.886 33 T HN -0.118 nan 8.240 nan 0.000 0.470 34 N N 1.124 119.826 118.700 0.004 0.000 2.732 34 N HA 0.356 5.096 4.740 0.000 0.000 0.235 34 N C -2.728 172.793 175.510 0.020 0.000 1.466 34 N CA -1.748 51.304 53.050 0.005 0.000 0.751 34 N CB 1.428 39.912 38.487 -0.006 0.000 1.317 34 N HN -0.037 nan 8.380 nan 0.000 0.525 35 P HA -0.041 nan 4.420 nan 0.000 0.216 35 P C -1.449 175.883 177.300 0.054 0.000 1.150 35 P CA 1.112 64.233 63.100 0.036 0.000 0.843 35 P CB -0.317 31.399 31.700 0.028 0.000 0.787 36 P HA -0.172 nan 4.420 nan 0.000 0.216 36 P C 1.891 179.257 177.300 0.110 0.000 1.153 36 P CA 1.513 64.654 63.100 0.069 0.000 0.858 36 P CB -0.461 31.261 31.700 0.038 0.000 0.789 37 Q N -1.010 118.835 119.800 0.076 0.000 2.079 37 Q HA -0.087 4.253 4.340 0.000 0.000 0.200 37 Q C 2.212 178.324 176.000 0.186 0.000 0.974 37 Q CA 1.617 57.483 55.803 0.105 0.000 0.840 37 Q CB -0.757 27.989 28.738 0.013 0.000 0.898 37 Q HN 0.142 nan 8.270 nan 0.000 0.430 38 A N 1.426 124.319 122.820 0.121 0.000 1.917 38 A HA -0.194 4.126 4.320 0.000 0.000 0.219 38 A C 1.990 179.655 177.584 0.135 0.000 1.182 38 A CA 1.300 53.404 52.037 0.113 0.000 0.633 38 A CB -0.702 18.338 19.000 0.068 0.000 0.819 38 A HN 0.435 nan 8.150 nan 0.000 0.448 39 I N -2.034 118.620 120.570 0.138 0.000 2.353 39 I HA -0.178 3.992 4.170 0.000 0.000 0.248 39 I C 2.140 178.363 176.117 0.176 0.000 1.119 39 I CA 1.654 63.031 61.300 0.129 0.000 1.417 39 I CB -0.568 37.494 38.000 0.104 0.000 1.078 39 I HN 0.688 nan 8.210 nan 0.000 0.421 40 W N 1.264 122.597 121.300 0.055 0.000 2.363 40 W HA -0.268 4.392 4.660 -0.000 0.000 0.296 40 W C 2.301 178.890 176.519 0.117 0.000 1.212 40 W CA 1.631 59.021 57.345 0.076 0.000 1.260 40 W CB -0.305 29.185 29.460 0.049 0.000 1.131 40 W HN 0.190 nan 8.180 nan 0.000 0.530 41 L N 1.328 122.775 121.223 0.374 0.000 2.056 41 L HA -0.158 4.182 4.340 0.000 0.000 0.207 41 L C 2.107 179.052 176.870 0.124 0.000 1.078 41 L CA 2.070 57.061 54.840 0.252 0.000 0.749 41 L CB -1.385 40.838 42.059 0.274 0.000 0.901 41 L HN 0.028 nan 8.230 nan 0.000 0.433 42 N N -0.581 118.181 118.700 0.103 0.000 2.036 42 N HA -0.259 4.481 4.740 0.000 0.000 0.195 42 N C 1.752 177.280 175.510 0.030 0.000 1.037 42 N CA 1.972 55.063 53.050 0.069 0.000 0.855 42 N CB -0.118 38.403 38.487 0.057 0.000 1.033 42 N HN 0.586 nan 8.380 nan 0.000 0.423 43 Q N -0.502 119.280 119.800 -0.030 0.000 2.119 43 Q HA -0.169 4.171 4.340 0.000 0.000 0.201 43 Q C 1.786 177.712 176.000 -0.123 0.000 0.972 43 Q CA 1.071 56.820 55.803 -0.090 0.000 0.847 43 Q CB -0.187 28.473 28.738 -0.130 0.000 0.903 43 Q HN 0.483 nan 8.270 nan 0.000 0.433 44 Y N 0.735 120.825 120.300 -0.349 0.000 2.181 44 Y HA -0.241 4.309 4.550 0.000 0.000 0.288 44 Y C 1.955 177.925 175.900 0.116 0.000 1.146 44 Y CA 1.027 58.963 58.100 -0.273 0.000 1.164 44 Y CB -0.013 38.041 38.460 -0.677 0.000 0.982 44 Y HN 0.084 nan 8.280 nan 0.000 0.515 45 L N 0.065 121.441 121.223 0.255 0.000 2.156 45 L HA -0.002 4.338 4.340 0.000 0.000 0.208 45 L C 2.386 179.323 176.870 0.112 0.000 1.095 45 L CA 1.810 56.810 54.840 0.266 0.000 0.770 45 L CB -1.111 41.072 42.059 0.207 0.000 0.914 45 L HN 0.265 nan 8.230 nan 0.000 0.439 46 A N -2.286 120.556 122.820 0.037 0.000 2.014 46 A HA -0.132 4.188 4.320 0.000 0.000 0.218 46 A C 2.457 179.993 177.584 -0.080 0.000 1.163 46 A CA 1.559 53.585 52.037 -0.018 0.000 0.652 46 A CB -0.533 18.450 19.000 -0.028 0.000 0.808 46 A HN 0.422 nan 8.150 nan 0.000 0.449 47 S N -1.493 114.119 115.700 -0.146 0.000 2.535 47 S HA 0.156 4.626 4.470 0.000 0.000 0.214 47 S C -0.232 173.987 174.600 -0.635 0.000 0.980 47 S CA -0.312 57.669 58.200 -0.365 0.000 0.907 47 S CB -0.182 62.748 63.200 -0.450 0.000 0.790 47 S HN 0.643 nan 8.310 nan 0.000 0.510 48 H N 0.453 119.412 119.070 -0.185 0.000 2.840 48 H HA 0.405 4.961 4.556 0.000 0.000 0.340 48 H C -0.577 174.824 175.328 0.121 0.000 1.004 48 H CA -0.575 55.422 56.048 -0.085 0.000 1.288 48 H CB 1.501 31.108 29.762 -0.259 0.000 1.607 48 H HN 0.079 nan 8.280 nan 0.000 0.522 49 S N 2.501 118.306 115.700 0.176 0.000 2.537 49 S HA 0.028 4.498 4.470 0.000 0.000 0.286 49 S C 1.041 175.746 174.600 0.175 0.000 1.299 49 S CA -0.299 57.972 58.200 0.118 0.000 1.067 49 S CB 0.124 63.364 63.200 0.065 0.000 0.864 49 S HN 0.712 nan 8.310 nan 0.000 0.494 50 I N 4.658 125.203 120.570 -0.042 0.000 3.891 50 I HA 0.116 4.286 4.170 0.000 0.000 0.331 50 I C 1.483 177.530 176.117 -0.116 0.000 1.406 50 I CA -0.100 61.052 61.300 -0.246 0.000 1.139 50 I CB -0.092 37.586 38.000 -0.536 0.000 1.056 50 I HN 0.659 nan 8.210 nan 0.000 0.399 51 Q N 0.793 120.565 119.800 -0.046 0.000 2.167 51 Q HA -0.044 4.296 4.340 0.000 0.000 0.202 51 Q C 0.728 176.739 176.000 0.018 0.000 0.970 51 Q CA 0.890 56.675 55.803 -0.030 0.000 0.855 51 Q CB -0.344 28.381 28.738 -0.022 0.000 0.911 51 Q HN 0.366 nan 8.270 nan 0.000 0.438 52 N N 0.247 118.981 118.700 0.055 0.000 2.501 52 N HA 0.145 4.885 4.740 0.000 0.000 0.245 52 N C 0.689 176.274 175.510 0.124 0.000 0.974 52 N CA 0.091 53.190 53.050 0.081 0.000 0.941 52 N CB 1.228 39.765 38.487 0.083 0.000 1.122 52 N HN 0.055 nan 8.380 nan 0.000 0.507 53 G N 2.574 111.437 108.800 0.106 0.000 2.442 53 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 53 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 53 G C 1.113 176.136 174.900 0.205 0.000 1.141 53 G CA 0.591 45.778 45.100 0.144 0.000 0.763 53 G HN 0.556 nan 8.290 nan 0.000 0.554 54 E N 0.691 120.979 120.200 0.145 0.000 2.047 54 E HA -0.118 4.232 4.350 0.000 0.000 0.191 54 E C 2.972 179.651 176.600 0.132 0.000 0.987 54 E CA 1.708 58.182 56.400 0.124 0.000 0.799 54 E CB -1.002 28.749 29.700 0.086 0.000 0.752 54 E HN 0.592 nan 8.360 nan 0.000 0.449 55 T N -0.754 113.883 114.554 0.138 0.000 2.867 55 T HA -0.121 4.229 4.350 0.000 0.000 0.268 55 T C 1.941 176.741 174.700 0.167 0.000 1.057 55 T CA 0.845 63.021 62.100 0.127 0.000 1.136 55 T CB -0.609 68.327 68.868 0.114 0.000 0.874 55 T HN 0.109 nan 8.240 nan 0.000 0.466 56 F N 2.076 122.077 119.950 0.086 0.000 2.075 56 F HA 0.061 4.588 4.527 -0.000 0.000 0.297 56 F C 2.021 177.883 175.800 0.102 0.000 1.113 56 F CA 1.205 59.275 58.000 0.116 0.000 1.218 56 F CB -0.370 38.703 39.000 0.122 0.000 0.984 56 F HN 0.046 nan 8.300 nan 0.000 0.472 57 L N -0.407 120.937 121.223 0.202 0.000 2.017 57 L HA -0.237 4.103 4.340 0.000 0.000 0.208 57 L C 2.400 179.251 176.870 -0.031 0.000 1.073 57 L CA 1.828 56.702 54.840 0.057 0.000 0.745 57 L CB -1.257 40.883 42.059 0.135 0.000 0.894 57 L HN 0.179 nan 8.230 nan 0.000 0.432 58 T N -0.838 113.726 114.554 0.016 0.000 2.635 58 T HA -0.302 4.048 4.350 0.000 0.000 0.267 58 T C 1.783 176.470 174.700 -0.023 0.000 1.040 58 T CA 1.907 64.010 62.100 0.005 0.000 1.156 58 T CB -0.218 68.668 68.868 0.031 0.000 0.863 58 T HN 0.373 nan 8.240 nan 0.000 0.430 59 E N 0.319 120.501 120.200 -0.030 0.000 2.110 59 E HA -0.061 4.289 4.350 0.000 0.000 0.193 59 E C 2.193 178.749 176.600 -0.074 0.000 0.988 59 E CA 0.617 57.002 56.400 -0.026 0.000 0.804 59 E CB -0.199 29.508 29.700 0.012 0.000 0.745 59 E HN 0.388 nan 8.360 nan 0.000 0.458 60 L N 0.775 121.875 121.223 -0.205 0.000 2.093 60 L HA -0.122 4.218 4.340 0.000 0.000 0.208 60 L C 2.460 179.225 176.870 -0.174 0.000 1.085 60 L CA 0.683 55.339 54.840 -0.306 0.000 0.755 60 L CB -0.170 41.561 42.059 -0.546 0.000 0.904 60 L HN 0.347 nan 8.230 nan 0.000 0.435 61 L N -0.307 120.847 121.223 -0.116 0.000 2.127 61 L HA -0.291 4.049 4.340 0.000 0.000 0.211 61 L C 1.806 178.645 176.870 -0.053 0.000 1.089 61 L CA 1.496 56.293 54.840 -0.071 0.000 0.757 61 L CB -0.295 41.739 42.059 -0.041 0.000 0.899 61 L HN 0.350 nan 8.230 nan 0.000 0.434 62 D N -0.995 119.383 120.400 -0.037 0.000 2.347 62 D HA -0.166 4.474 4.640 0.000 0.000 0.215 62 D C 1.715 178.009 176.300 -0.010 0.000 0.976 62 D CA 0.858 54.849 54.000 -0.015 0.000 0.884 62 D CB 0.431 41.233 40.800 0.004 0.000 0.915 62 D HN 0.549 nan 8.370 nan 0.000 0.526 63 E N -0.291 119.897 120.200 -0.020 0.000 2.290 63 E HA -0.009 4.341 4.350 0.000 0.000 0.199 63 E C 0.210 176.768 176.600 -0.069 0.000 0.912 63 E CA -0.025 56.375 56.400 0.001 0.000 0.924 63 E CB 0.650 30.409 29.700 0.098 0.000 0.901 63 E HN -0.128 nan 8.360 nan 0.000 0.487 64 N N 0.548 119.180 118.700 -0.113 0.000 2.685 64 N HA 0.024 4.764 4.740 0.000 0.000 0.252 64 N C -0.053 175.383 175.510 -0.124 0.000 1.261 64 N CA -0.065 52.890 53.050 -0.159 0.000 0.768 64 N CB 0.979 39.308 38.487 -0.264 0.000 1.304 64 N HN 0.130 nan 8.380 nan 0.000 0.536 65 K N 1.337 121.682 120.400 -0.093 0.000 2.148 65 K HA -0.045 4.275 4.320 0.000 0.000 0.204 65 K C 0.549 177.111 176.600 -0.063 0.000 1.050 65 K CA 0.979 57.225 56.287 -0.069 0.000 0.942 65 K CB 0.140 32.609 32.500 -0.051 0.000 0.724 65 K HN 0.215 nan 8.250 nan 0.000 0.446 66 E N 1.697 121.853 120.200 -0.073 0.000 2.153 66 E HA -0.167 4.183 4.350 0.000 0.000 0.194 66 E C 2.149 178.715 176.600 -0.057 0.000 0.988 66 E CA 0.777 57.140 56.400 -0.062 0.000 0.811 66 E CB -0.442 29.216 29.700 -0.071 0.000 0.746 66 E HN 0.402 nan 8.360 nan 0.000 0.466 67 L N 0.809 121.988 121.223 -0.073 0.000 2.131 67 L HA -0.090 4.250 4.340 0.000 0.000 0.206 67 L C 2.333 179.187 176.870 -0.028 0.000 1.087 67 L CA 0.591 55.399 54.840 -0.053 0.000 0.767 67 L CB 0.015 42.031 42.059 -0.072 0.000 0.917 67 L HN -0.040 nan 8.230 nan 0.000 0.441 68 V N 0.410 120.300 119.914 -0.040 0.000 2.295 68 V HA -0.324 3.796 4.120 0.000 0.000 0.246 68 V C 2.509 178.603 176.094 -0.001 0.000 1.049 68 V CA 1.626 63.917 62.300 -0.015 0.000 1.024 68 V CB -0.397 31.407 31.823 -0.031 0.000 0.648 68 V HN 0.382 nan 8.190 nan 0.000 0.447 69 L N -0.662 120.553 121.223 -0.013 0.000 2.042 69 L HA -0.206 4.134 4.340 0.000 0.000 0.210 69 L C 2.812 179.680 176.870 -0.003 0.000 1.076 69 L CA 1.695 56.531 54.840 -0.007 0.000 0.749 69 L CB -0.739 41.311 42.059 -0.015 0.000 0.893 69 L HN 0.273 nan 8.230 nan 0.000 0.432 70 R N 0.463 120.959 120.500 -0.007 0.000 2.081 70 R HA -0.134 4.206 4.340 0.000 0.000 0.235 70 R C 2.237 178.541 176.300 0.006 0.000 1.131 70 R CA 1.423 57.521 56.100 -0.004 0.000 0.960 70 R CB -0.311 29.984 30.300 -0.009 0.000 0.856 70 R HN 0.358 nan 8.270 nan 0.000 0.436 71 I N 0.846 121.427 120.570 0.018 0.000 2.226 71 I HA -0.308 3.862 4.170 0.000 0.000 0.245 71 I C 2.295 178.430 176.117 0.029 0.000 1.100 71 I CA 1.100 62.420 61.300 0.033 0.000 1.374 71 I CB -0.220 37.825 38.000 0.075 0.000 1.057 71 I HN 0.150 nan 8.210 nan 0.000 0.413 72 L N 0.432 121.672 121.223 0.029 0.000 2.017 72 L HA -0.225 4.115 4.340 0.000 0.000 0.208 72 L C 2.873 179.754 176.870 0.017 0.000 1.073 72 L CA 1.457 56.313 54.840 0.026 0.000 0.745 72 L CB -0.781 41.292 42.059 0.024 0.000 0.894 72 L HN 0.254 nan 8.230 nan 0.000 0.432 73 A N -0.409 122.418 122.820 0.011 0.000 1.877 73 A HA -0.159 4.161 4.320 0.000 0.000 0.216 73 A C 2.310 179.898 177.584 0.006 0.000 1.186 73 A CA 1.916 53.956 52.037 0.007 0.000 0.620 73 A CB -0.869 18.132 19.000 0.002 0.000 0.822 73 A HN 0.198 nan 8.150 nan 0.000 0.443 74 V N -0.111 119.805 119.914 0.002 0.000 2.515 74 V HA -0.200 3.920 4.120 0.000 0.000 0.250 74 V C 2.607 178.699 176.094 -0.003 0.000 1.058 74 V CA 2.067 64.364 62.300 -0.004 0.000 1.064 74 V CB -0.799 31.016 31.823 -0.012 0.000 0.675 74 V HN 0.650 nan 8.190 nan 0.000 0.461 75 R N 0.153 120.655 120.500 0.003 0.000 2.081 75 R HA -0.240 4.100 4.340 0.000 0.000 0.235 75 R C 2.294 178.604 176.300 0.016 0.000 1.131 75 R CA 2.068 58.173 56.100 0.008 0.000 0.960 75 R CB -0.149 30.163 30.300 0.019 0.000 0.856 75 R HN 0.520 nan 8.270 nan 0.000 0.436 76 E N 0.617 120.827 120.200 0.018 0.000 2.077 76 E HA -0.189 4.161 4.350 0.000 0.000 0.193 76 E C 1.468 178.081 176.600 0.021 0.000 0.989 76 E CA 1.924 58.337 56.400 0.021 0.000 0.800 76 E CB -0.066 29.644 29.700 0.018 0.000 0.746 76 E HN 0.341 nan 8.360 nan 0.000 0.452 77 D N -0.217 120.192 120.400 0.015 0.000 2.117 77 D HA -0.155 4.485 4.640 0.000 0.000 0.197 77 D C 2.045 178.357 176.300 0.020 0.000 0.987 77 D CA 1.059 55.068 54.000 0.016 0.000 0.829 77 D CB -0.141 40.663 40.800 0.007 0.000 0.961 77 D HN 0.314 nan 8.370 nan 0.000 0.460 78 I N 1.272 121.851 120.570 0.015 0.000 2.202 78 I HA -0.208 3.962 4.170 0.000 0.000 0.242 78 I C 2.604 178.746 176.117 0.041 0.000 1.091 78 I CA 0.868 62.179 61.300 0.018 0.000 1.368 78 I CB -0.251 37.749 38.000 0.000 0.000 1.058 78 I HN -0.100 nan 8.210 nan 0.000 0.410 79 A N 0.616 123.462 122.820 0.043 0.000 1.892 79 A HA -0.234 4.086 4.320 0.000 0.000 0.218 79 A C 2.229 179.853 177.584 0.066 0.000 1.188 79 A CA 1.768 53.839 52.037 0.057 0.000 0.631 79 A CB -0.522 18.507 19.000 0.048 0.000 0.822 79 A HN 0.364 nan 8.150 nan 0.000 0.447 80 E N 0.237 120.470 120.200 0.056 0.000 2.150 80 E HA -0.122 4.228 4.350 0.000 0.000 0.193 80 E C 2.312 178.969 176.600 0.095 0.000 0.985 80 E CA 1.445 57.882 56.400 0.062 0.000 0.814 80 E CB -0.491 29.236 29.700 0.045 0.000 0.752 80 E HN 0.770 nan 8.360 nan 0.000 0.466 81 S N -0.634 115.121 115.700 0.091 0.000 2.562 81 S HA 0.062 4.532 4.470 0.000 0.000 0.221 81 S C 1.758 176.457 174.600 0.165 0.000 0.975 81 S CA 0.270 58.538 58.200 0.114 0.000 0.918 81 S CB 0.508 63.738 63.200 0.051 0.000 0.772 81 S HN 0.032 nan 8.310 nan 0.000 0.531 82 V N 0.133 120.152 119.914 0.174 0.000 3.251 82 V HA 0.328 4.448 4.120 0.000 0.000 0.239 82 V C 1.913 178.154 176.094 0.244 0.000 1.332 82 V CA 0.154 62.577 62.300 0.205 0.000 1.224 82 V CB -0.026 31.865 31.823 0.113 0.000 1.004 82 V HN 0.387 nan 8.190 nan 0.000 0.464 83 L N 0.362 121.679 121.223 0.156 0.000 2.043 83 L HA -0.221 4.119 4.340 0.000 0.000 0.212 83 L C 1.997 178.909 176.870 0.071 0.000 1.075 83 L CA 1.931 56.832 54.840 0.102 0.000 0.752 83 L CB -0.484 41.613 42.059 0.063 0.000 0.891 83 L HN 0.393 nan 8.230 nan 0.000 0.432 84 D N -0.840 119.574 120.400 0.023 0.000 2.347 84 D HA -0.088 4.552 4.640 0.000 0.000 0.215 84 D C 1.845 177.994 176.300 -0.253 0.000 0.976 84 D CA 1.013 54.925 54.000 -0.148 0.000 0.884 84 D CB 0.075 40.716 40.800 -0.266 0.000 0.915 84 D HN 0.308 nan 8.370 nan 0.000 0.526 85 F N 0.226 120.184 119.950 0.014 0.000 2.664 85 F HA 0.158 4.685 4.527 0.000 0.000 0.296 85 F C 2.187 177.995 175.800 0.014 0.000 1.125 85 F CA 0.020 58.028 58.000 0.013 0.000 1.444 85 F CB -0.106 38.903 39.000 0.015 0.000 1.114 85 F HN -0.127 nan 8.300 nan 0.000 0.576 86 L N 0.328 121.650 121.223 0.165 0.000 2.046 86 L HA -0.127 4.213 4.340 0.000 0.000 0.208 86 L C -0.329 176.580 176.870 0.065 0.000 1.077 86 L CA 1.313 56.217 54.840 0.107 0.000 0.747 86 L CB -1.810 40.300 42.059 0.085 0.000 0.896 86 L HN 0.060 nan 8.230 nan 0.000 0.432 87 P HA -0.146 nan 4.420 nan 0.000 0.215 87 P C 1.588 178.905 177.300 0.029 0.000 1.157 87 P CA 1.775 64.889 63.100 0.023 0.000 0.868 87 P CB -0.204 31.498 31.700 0.003 0.000 0.788 88 G N -0.718 108.104 108.800 0.035 0.000 2.421 88 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 88 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 88 G C 1.523 176.458 174.900 0.058 0.000 1.171 88 G CA 0.926 46.052 45.100 0.043 0.000 0.775 88 G HN 0.190 nan 8.290 nan 0.000 0.543 89 M N 0.476 120.125 119.600 0.081 0.000 2.175 89 M HA -0.046 4.434 4.480 0.000 0.000 0.264 89 M C 2.732 179.059 176.300 0.044 0.000 1.063 89 M CA 1.503 56.845 55.300 0.070 0.000 1.119 89 M CB -0.341 32.309 32.600 0.084 0.000 1.377 89 M HN 0.148 nan 8.290 nan 0.000 0.415 90 T N -0.130 114.448 114.554 0.041 0.000 2.777 90 T HA -0.066 4.284 4.350 0.000 0.000 0.266 90 T C 1.825 176.540 174.700 0.024 0.000 1.040 90 T CA 0.988 63.104 62.100 0.027 0.000 1.141 90 T CB -0.194 68.688 68.868 0.023 0.000 0.868 90 T HN 0.363 nan 8.240 nan 0.000 0.444 91 R N 1.201 121.716 120.500 0.025 0.000 2.091 91 R HA -0.050 4.290 4.340 0.000 0.000 0.238 91 R C 2.355 178.668 176.300 0.021 0.000 1.136 91 R CA 1.342 57.455 56.100 0.021 0.000 0.959 91 R CB -0.260 30.052 30.300 0.020 0.000 0.856 91 R HN 0.342 nan 8.270 nan 0.000 0.437 92 N N -0.003 118.711 118.700 0.024 0.000 2.188 92 N HA -0.131 4.609 4.740 0.000 0.000 0.184 92 N C 1.742 177.262 175.510 0.016 0.000 1.018 92 N CA 1.217 54.279 53.050 0.021 0.000 0.858 92 N CB -0.308 38.194 38.487 0.024 0.000 0.989 92 N HN 0.083 nan 8.380 nan 0.000 0.426 93 S N 0.694 116.404 115.700 0.017 0.000 2.368 93 S HA 0.067 4.537 4.470 0.000 0.000 0.224 93 S C 2.007 176.615 174.600 0.014 0.000 1.029 93 S CA 0.468 58.675 58.200 0.011 0.000 0.988 93 S CB -0.140 63.066 63.200 0.011 0.000 0.838 93 S HN 0.193 nan 8.310 nan 0.000 0.462 94 L N 1.067 122.302 121.223 0.021 0.000 2.056 94 L HA -0.035 4.305 4.340 0.000 0.000 0.207 94 L C 2.968 179.855 176.870 0.029 0.000 1.078 94 L CA 1.167 56.025 54.840 0.029 0.000 0.749 94 L CB -0.689 41.386 42.059 0.028 0.000 0.901 94 L HN 0.415 nan 8.230 nan 0.000 0.433 95 A N -0.134 122.699 122.820 0.021 0.000 1.908 95 A HA -0.249 4.071 4.320 0.000 0.000 0.218 95 A C 2.167 179.757 177.584 0.010 0.000 1.181 95 A CA 1.831 53.878 52.037 0.018 0.000 0.627 95 A CB -0.451 18.557 19.000 0.014 0.000 0.818 95 A HN 0.451 nan 8.150 nan 0.000 0.445 96 E N -0.730 119.471 120.200 0.001 0.000 2.077 96 E HA -0.137 4.213 4.350 0.000 0.000 0.193 96 E C 2.310 178.887 176.600 -0.040 0.000 0.989 96 E CA 1.088 57.478 56.400 -0.017 0.000 0.800 96 E CB -0.163 29.525 29.700 -0.020 0.000 0.746 96 E HN 0.601 nan 8.360 nan 0.000 0.452 97 S N 0.797 116.483 115.700 -0.024 0.000 2.353 97 S HA -0.201 4.269 4.470 0.000 0.000 0.222 97 S C 1.797 176.405 174.600 0.012 0.000 1.035 97 S CA 1.523 59.703 58.200 -0.033 0.000 1.025 97 S CB -0.234 63.010 63.200 0.073 0.000 0.902 97 S HN 0.193 nan 8.310 nan 0.000 0.440 98 N N 1.333 120.078 118.700 0.075 0.000 2.104 98 N HA -0.031 4.709 4.740 0.000 0.000 0.190 98 N C 1.735 177.278 175.510 0.055 0.000 1.024 98 N CA 1.526 54.633 53.050 0.094 0.000 0.853 98 N CB -0.603 37.921 38.487 0.062 0.000 1.008 98 N HN 0.495 nan 8.380 nan 0.000 0.424 99 I N 0.744 121.322 120.570 0.012 0.000 2.179 99 I HA -0.248 3.922 4.170 0.000 0.000 0.242 99 I C 2.237 178.341 176.117 -0.022 0.000 1.088 99 I CA 1.142 62.442 61.300 0.000 0.000 1.357 99 I CB -0.268 37.727 38.000 -0.009 0.000 1.051 99 I HN 0.077 nan 8.210 nan 0.000 0.409 100 A N -0.033 122.730 122.820 -0.096 0.000 1.930 100 A HA -0.216 4.104 4.320 0.000 0.000 0.217 100 A C 2.185 179.697 177.584 -0.120 0.000 1.175 100 A CA 1.506 53.448 52.037 -0.158 0.000 0.627 100 A CB -0.778 18.057 19.000 -0.276 0.000 0.815 100 A HN 0.417 nan 8.150 nan 0.000 0.443 101 H N -0.900 118.209 119.070 0.064 0.000 2.363 101 H HA -0.028 4.528 4.556 0.000 0.000 0.301 101 H C 2.205 177.574 175.328 0.069 0.000 1.074 101 H CA 1.515 57.614 56.048 0.085 0.000 1.354 101 H CB -0.310 29.482 29.762 0.050 0.000 1.397 101 H HN 0.548 nan 8.280 nan 0.000 0.516 102 R N 1.257 121.846 120.500 0.148 0.000 2.091 102 R HA -0.134 4.206 4.340 0.000 0.000 0.238 102 R C 2.463 178.814 176.300 0.084 0.000 1.136 102 R CA 1.363 57.516 56.100 0.089 0.000 0.959 102 R CB -0.041 30.294 30.300 0.058 0.000 0.856 102 R HN 0.174 nan 8.270 nan 0.000 0.437 103 R N -0.563 119.982 120.500 0.075 0.000 2.105 103 R HA -0.217 4.123 4.340 0.000 0.000 0.239 103 R C 2.162 178.535 176.300 0.122 0.000 1.135 103 R CA 2.107 58.247 56.100 0.067 0.000 0.967 103 R CB -0.486 29.831 30.300 0.029 0.000 0.861 103 R HN 0.535 nan 8.270 nan 0.000 0.442 104 H N -0.022 119.066 119.070 0.029 0.000 2.353 104 H HA -0.087 4.469 4.556 0.000 0.000 0.300 104 H C 2.234 177.585 175.328 0.039 0.000 1.090 104 H CA 1.385 57.458 56.048 0.041 0.000 1.327 104 H CB 0.069 29.880 29.762 0.081 0.000 1.383 104 H HN 0.201 nan 8.280 nan 0.000 0.508 105 L N 0.302 121.592 121.223 0.111 0.000 2.042 105 L HA -0.211 4.129 4.340 0.000 0.000 0.210 105 L C 2.225 179.123 176.870 0.045 0.000 1.076 105 L CA 0.580 55.431 54.840 0.020 0.000 0.749 105 L CB -0.190 41.874 42.059 0.009 0.000 0.893 105 L HN 0.403 nan 8.230 nan 0.000 0.432 106 L N -0.402 120.858 121.223 0.062 0.000 2.141 106 L HA -0.212 4.128 4.340 0.000 0.000 0.209 106 L C 2.402 179.306 176.870 0.056 0.000 1.094 106 L CA 1.534 56.403 54.840 0.049 0.000 0.763 106 L CB -1.135 40.949 42.059 0.041 0.000 0.908 106 L HN 0.271 nan 8.230 nan 0.000 0.437 107 E N -0.288 119.963 120.200 0.085 0.000 2.110 107 E HA -0.224 4.126 4.350 0.000 0.000 0.193 107 E C 2.422 179.070 176.600 0.079 0.000 0.988 107 E CA 1.084 57.535 56.400 0.085 0.000 0.804 107 E CB 0.011 29.780 29.700 0.115 0.000 0.745 107 E HN 0.225 nan 8.360 nan 0.000 0.458 108 R N 0.294 120.844 120.500 0.084 0.000 2.061 108 R HA -0.112 4.228 4.340 0.000 0.000 0.230 108 R C 2.545 178.866 176.300 0.035 0.000 1.140 108 R CA 1.404 57.534 56.100 0.051 0.000 0.940 108 R CB -0.723 29.587 30.300 0.017 0.000 0.839 108 R HN 0.371 nan 8.270 nan 0.000 0.429 109 L N 1.131 122.371 121.223 0.029 0.000 2.064 109 L HA -0.238 4.102 4.340 0.000 0.000 0.216 109 L C 2.018 178.905 176.870 0.028 0.000 1.077 109 L CA 2.330 57.185 54.840 0.024 0.000 0.766 109 L CB -0.517 41.555 42.059 0.022 0.000 0.890 109 L HN 0.307 nan 8.230 nan 0.000 0.435 110 T N -0.757 113.815 114.554 0.031 0.000 2.746 110 T HA -0.242 4.108 4.350 0.000 0.000 0.267 110 T C 1.932 176.649 174.700 0.028 0.000 1.039 110 T CA 1.656 63.773 62.100 0.028 0.000 1.142 110 T CB -0.270 68.614 68.868 0.028 0.000 0.866 110 T HN 0.384 nan 8.240 nan 0.000 0.444 111 R N 0.463 120.981 120.500 0.031 0.000 2.092 111 R HA -0.078 4.262 4.340 0.000 0.000 0.231 111 R C 2.289 178.608 176.300 0.031 0.000 1.119 111 R CA 1.438 57.555 56.100 0.028 0.000 0.970 111 R CB -0.353 29.964 30.300 0.029 0.000 0.864 111 R HN 0.283 nan 8.270 nan 0.000 0.440 112 T N 0.268 114.843 114.554 0.035 0.000 2.821 112 T HA -0.063 4.287 4.350 0.000 0.000 0.267 112 T C 1.779 176.509 174.700 0.050 0.000 1.046 112 T CA 1.168 63.294 62.100 0.044 0.000 1.139 112 T CB -0.020 68.871 68.868 0.038 0.000 0.871 112 T HN 0.022 nan 8.240 nan 0.000 0.454 113 V N 1.713 121.651 119.914 0.040 0.000 2.343 113 V HA -0.163 3.957 4.120 0.000 0.000 0.247 113 V C 2.865 178.985 176.094 0.044 0.000 1.051 113 V CA 1.707 64.031 62.300 0.039 0.000 1.036 113 V CB -1.107 30.734 31.823 0.029 0.000 0.654 113 V HN 0.525 nan 8.190 nan 0.000 0.451 114 A N -0.511 122.331 122.820 0.038 0.000 1.930 114 A HA -0.218 4.102 4.320 0.000 0.000 0.217 114 A C 2.158 179.770 177.584 0.047 0.000 1.175 114 A CA 1.724 53.782 52.037 0.035 0.000 0.627 114 A CB -0.417 18.596 19.000 0.023 0.000 0.815 114 A HN 0.615 nan 8.150 nan 0.000 0.443 115 E N -0.453 119.780 120.200 0.054 0.000 2.051 115 E HA -0.131 4.219 4.350 0.000 0.000 0.192 115 E C 1.975 178.687 176.600 0.186 0.000 0.991 115 E CA 1.402 57.845 56.400 0.072 0.000 0.799 115 E CB -0.228 29.512 29.700 0.066 0.000 0.748 115 E HN 0.387 nan 8.360 nan 0.000 0.449 116 V N 1.322 121.341 119.914 0.175 0.000 2.379 116 V HA -0.210 3.910 4.120 0.000 0.000 0.245 116 V C 1.909 178.092 176.094 0.149 0.000 1.044 116 V CA 1.889 64.302 62.300 0.188 0.000 1.036 116 V CB -0.351 31.523 31.823 0.085 0.000 0.664 116 V HN 0.219 nan 8.190 nan 0.000 0.453 117 D N 0.326 120.784 120.400 0.097 0.000 2.219 117 D HA -0.100 4.540 4.640 0.000 0.000 0.205 117 D C 1.338 177.687 176.300 0.081 0.000 0.970 117 D CA 0.967 55.009 54.000 0.070 0.000 0.851 117 D CB -0.080 40.748 40.800 0.047 0.000 0.943 117 D HN 0.432 nan 8.370 nan 0.000 0.488 118 N N -0.322 118.434 118.700 0.094 0.000 2.351 118 N HA 0.003 4.743 4.740 0.000 0.000 0.254 118 N C -0.380 175.184 175.510 0.090 0.000 1.241 118 N CA -0.369 52.724 53.050 0.072 0.000 0.883 118 N CB 0.154 38.660 38.487 0.032 0.000 1.202 118 N HN 0.088 nan 8.380 nan 0.000 0.512 119 F N 4.222 124.174 119.950 0.002 0.000 2.623 119 F HA 0.012 4.539 4.527 0.000 0.000 0.386 119 F C -1.267 174.534 175.800 0.002 0.000 1.068 119 F CA -0.980 57.022 58.000 0.002 0.000 1.265 119 F CB 0.511 39.512 39.000 0.001 0.000 1.026 119 F HN 0.061 nan 8.300 nan 0.000 0.568 120 P HA 0.213 nan 4.420 nan 0.000 0.280 120 P C -0.338 176.723 177.300 -0.398 0.000 1.386 120 P CA 0.051 62.562 63.100 -0.983 0.000 0.899 120 P CB 1.167 32.342 31.700 -0.874 0.000 1.098 121 S N 0.000 115.544 115.700 -0.261 0.000 2.498 121 S HA 0.000 4.470 4.470 0.000 0.000 0.327 121 S CA 0.000 58.131 58.200 -0.115 0.000 1.107 121 S CB 0.000 63.132 63.200 -0.113 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517