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 1ozj_1_A DATA FIRST_RESID 7 DATA SEQUENCE FTPPIVKRLL GWKKGEQNGQ EEKWCEKAVK SLVKKLKKTG QLDELEKAIT DATA SEQUENCE TQNVNTKCIT IPRSLDGRLQ VSHRKGLPHV IYCRLWRWPD LHSHHELRAM DATA SEQUENCE ELCEFAFNMK KDEVCVNPYH YQRVET 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 7 F HA 0.000 nan 4.527 nan 0.000 0.279 7 F C 0.000 175.797 175.800 -0.005 0.000 0.967 7 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 7 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 8 T N 4.793 119.437 114.554 0.150 0.000 3.154 8 T HA 0.324 4.671 4.350 -0.006 0.000 0.381 8 T C -2.503 172.249 174.700 0.086 0.000 1.368 8 T CA -1.255 60.899 62.100 0.089 0.000 1.155 8 T CB 0.512 69.406 68.868 0.043 0.000 1.120 8 T HN 0.187 nan 8.240 nan 0.000 0.570 9 P HA -0.122 nan 4.420 nan 0.000 0.262 9 P C -1.846 175.487 177.300 0.055 0.000 1.126 9 P CA -0.603 62.531 63.100 0.058 0.000 0.755 9 P CB 0.358 32.078 31.700 0.034 0.000 0.716 10 P HA -0.212 nan 4.420 nan 0.000 0.217 10 P C 1.542 178.875 177.300 0.054 0.000 1.148 10 P CA 0.942 64.073 63.100 0.052 0.000 0.828 10 P CB 0.003 31.729 31.700 0.043 0.000 0.783 11 I N 0.227 120.822 120.570 0.042 0.000 2.185 11 I HA -0.239 3.927 4.170 -0.006 0.000 0.246 11 I C 2.249 178.405 176.117 0.066 0.000 1.088 11 I CA 1.565 62.889 61.300 0.039 0.000 1.347 11 I CB -0.753 37.256 38.000 0.014 0.000 1.041 11 I HN -0.238 nan 8.210 nan 0.000 0.415 12 V N 0.856 120.810 119.914 0.068 0.000 2.427 12 V HA -0.226 3.891 4.120 -0.006 0.000 0.248 12 V C 2.584 178.745 176.094 0.110 0.000 1.051 12 V CA 1.625 63.979 62.300 0.090 0.000 1.048 12 V CB -0.946 30.915 31.823 0.063 0.000 0.666 12 V HN 0.343 nan 8.190 nan 0.000 0.456 13 K N 0.412 120.865 120.400 0.089 0.000 2.025 13 K HA -0.072 4.244 4.320 -0.006 0.000 0.207 13 K C 2.245 178.916 176.600 0.119 0.000 1.049 13 K CA 1.216 57.555 56.287 0.088 0.000 0.933 13 K CB -0.457 32.082 32.500 0.065 0.000 0.714 13 K HN 0.444 nan 8.250 nan 0.000 0.438 14 R N 0.767 121.342 120.500 0.124 0.000 2.080 14 R HA -0.049 4.288 4.340 -0.006 0.000 0.236 14 R C 2.566 179.037 176.300 0.284 0.000 1.137 14 R CA 1.238 57.438 56.100 0.168 0.000 0.943 14 R CB -0.683 29.700 30.300 0.137 0.000 0.846 14 R HN 0.131 nan 8.270 nan 0.000 0.431 15 L N 0.875 122.252 121.223 0.257 0.000 2.131 15 L HA -0.167 4.169 4.340 -0.006 0.000 0.210 15 L C 2.495 179.685 176.870 0.534 0.000 1.092 15 L CA 0.927 55.978 54.840 0.352 0.000 0.759 15 L CB -0.404 41.806 42.059 0.250 0.000 0.903 15 L HN 0.226 nan 8.230 nan 0.000 0.435 16 L N -0.382 121.051 121.223 0.350 0.000 2.131 16 L HA -0.149 4.187 4.340 -0.006 0.000 0.210 16 L C 2.634 179.656 176.870 0.254 0.000 1.092 16 L CA 1.222 56.223 54.840 0.268 0.000 0.759 16 L CB -1.026 41.117 42.059 0.140 0.000 0.903 16 L HN 0.346 nan 8.230 nan 0.000 0.435 17 G N -0.567 108.366 108.800 0.222 0.000 2.475 17 G HA2 -0.272 3.685 3.960 -0.006 0.000 0.220 17 G HA3 -0.272 3.685 3.960 -0.006 0.000 0.220 17 G C 0.232 175.134 174.900 0.005 0.000 1.125 17 G CA 0.088 45.225 45.100 0.063 0.000 0.755 17 G HN 0.388 nan 8.290 nan 0.000 0.565 18 W N 0.804 122.222 121.300 0.196 0.000 1.438 18 W HA 0.541 5.199 4.660 -0.004 0.000 0.455 18 W C 0.562 177.274 176.519 0.321 0.000 0.656 18 W CA -0.521 56.961 57.345 0.230 0.000 2.049 18 W CB -0.351 29.221 29.460 0.188 0.000 1.683 18 W HN 0.141 nan 8.180 nan 0.000 0.228 19 K N 1.067 121.620 120.400 0.255 0.000 5.317 19 K HA -0.258 4.058 4.320 -0.006 0.000 0.733 19 K C 1.089 177.743 176.600 0.089 0.000 1.375 19 K CA 0.992 57.373 56.287 0.158 0.000 1.538 19 K CB -0.825 31.786 32.500 0.185 0.000 2.164 19 K HN 0.500 nan 8.250 nan 0.000 0.332 20 K N 1.781 122.216 120.400 0.058 0.000 1.978 20 K HA -0.023 4.293 4.320 -0.006 0.000 0.214 20 K C 0.971 177.564 176.600 -0.012 0.000 1.049 20 K CA 1.078 57.382 56.287 0.028 0.000 0.939 20 K CB -0.018 32.497 32.500 0.025 0.000 0.721 20 K HN 1.011 nan 8.250 nan 0.000 0.441 21 G N 1.077 109.875 108.800 -0.003 0.000 3.069 21 G HA2 0.030 3.986 3.960 -0.006 0.000 0.235 21 G HA3 0.030 3.986 3.960 -0.006 0.000 0.235 21 G C -1.366 173.533 174.900 -0.001 0.000 3.841 21 G CA -0.774 44.322 45.100 -0.008 0.000 0.498 21 G HN 0.181 nan 8.290 nan 0.000 0.354 22 E N 1.359 121.558 120.200 -0.001 0.000 1.325 22 E HA -0.175 4.171 4.350 -0.006 0.000 0.182 22 E C 1.532 178.129 176.600 -0.005 0.000 0.989 22 E CA 1.321 57.720 56.400 -0.002 0.000 0.491 22 E CB -0.413 29.285 29.700 -0.004 0.000 1.032 22 E HN 0.707 nan 8.360 nan 0.000 0.254 23 Q N 0.882 120.682 119.800 -0.001 0.000 1.651 23 Q HA -0.331 4.005 4.340 -0.006 0.000 0.444 23 Q C 0.249 176.246 176.000 -0.005 0.000 0.916 23 Q CA 1.842 57.644 55.803 -0.001 0.000 0.668 23 Q CB -0.457 28.279 28.738 -0.003 0.000 4.500 23 Q HN 0.861 nan 8.270 nan 0.000 0.707 24 N N -0.878 117.818 118.700 -0.007 0.000 2.781 24 N HA -0.145 4.591 4.740 -0.006 0.000 0.267 24 N C 0.819 176.326 175.510 -0.004 0.000 1.172 24 N CA 2.042 55.085 53.050 -0.012 0.000 0.659 24 N CB -1.239 37.234 38.487 -0.024 0.000 0.941 24 N HN 0.808 nan 8.380 nan 0.000 0.563 25 G N 2.043 110.842 108.800 -0.002 0.000 3.011 25 G HA2 -0.459 3.497 3.960 -0.006 0.000 0.312 25 G HA3 -0.459 3.497 3.960 -0.006 0.000 0.312 25 G C 0.956 175.863 174.900 0.011 0.000 1.189 25 G CA 2.013 47.115 45.100 0.003 0.000 1.054 25 G HN 0.691 nan 8.290 nan 0.000 0.823 26 Q N -0.173 119.632 119.800 0.009 0.000 2.050 26 Q HA -0.041 4.295 4.340 -0.006 0.000 0.202 26 Q C 2.475 178.506 176.000 0.051 0.000 0.980 26 Q CA 2.203 58.019 55.803 0.021 0.000 0.840 26 Q CB -0.479 28.263 28.738 0.006 0.000 0.898 26 Q HN 0.623 nan 8.270 nan 0.000 0.424 27 E N 0.079 120.295 120.200 0.027 0.000 2.118 27 E HA -0.232 4.114 4.350 -0.006 0.000 0.195 27 E C 1.677 178.341 176.600 0.108 0.000 0.992 27 E CA 1.534 57.962 56.400 0.046 0.000 0.804 27 E CB -0.240 29.449 29.700 -0.019 0.000 0.741 27 E HN 0.410 nan 8.360 nan 0.000 0.458 28 E N 0.428 120.664 120.200 0.060 0.000 2.058 28 E HA -0.223 4.123 4.350 -0.006 0.000 0.194 28 E C 1.789 178.423 176.600 0.057 0.000 0.997 28 E CA 1.721 58.150 56.400 0.049 0.000 0.801 28 E CB -0.237 29.478 29.700 0.025 0.000 0.746 28 E HN 0.027 nan 8.360 nan 0.000 0.450 29 K N -0.820 119.616 120.400 0.059 0.000 2.283 29 K HA -0.089 4.227 4.320 -0.006 0.000 0.202 29 K C 1.687 178.317 176.600 0.049 0.000 1.048 29 K CA 1.137 57.447 56.287 0.037 0.000 0.948 29 K CB -0.671 31.844 32.500 0.026 0.000 0.742 29 K HN 0.343 nan 8.250 nan 0.000 0.458 30 W N 0.073 121.333 121.300 -0.066 0.000 2.378 30 W HA -0.206 4.450 4.660 -0.006 0.000 0.313 30 W C 1.863 178.332 176.519 -0.084 0.000 1.197 30 W CA 1.665 58.962 57.345 -0.080 0.000 1.304 30 W CB -0.673 28.733 29.460 -0.089 0.000 1.148 30 W HN 0.058 nan 8.180 nan 0.000 0.494 31 C N 0.331 119.692 119.300 0.102 0.000 2.403 31 C HA -0.232 4.224 4.460 -0.006 0.000 0.279 31 C C 2.590 177.462 174.990 -0.197 0.000 1.269 31 C CA 1.666 60.629 59.018 -0.091 0.000 1.774 31 C CB -1.549 26.197 27.740 0.009 0.000 1.993 31 C HN 0.559 nan 8.230 nan 0.000 0.496 32 E N 0.961 121.089 120.200 -0.120 0.000 2.072 32 E HA -0.196 4.151 4.350 -0.006 0.000 0.191 32 E C 2.064 178.571 176.600 -0.154 0.000 0.985 32 E CA 1.012 57.356 56.400 -0.093 0.000 0.801 32 E CB -0.022 29.650 29.700 -0.047 0.000 0.750 32 E HN 0.488 nan 8.360 nan 0.000 0.452 33 K N 0.432 120.683 120.400 -0.247 0.000 2.063 33 K HA -0.136 4.181 4.320 -0.006 0.000 0.208 33 K C 2.177 178.562 176.600 -0.359 0.000 1.048 33 K CA 1.159 57.269 56.287 -0.295 0.000 0.928 33 K CB -0.499 31.766 32.500 -0.392 0.000 0.713 33 K HN 0.219 nan 8.250 nan 0.000 0.442 34 A N 1.243 123.708 122.820 -0.591 0.000 1.933 34 A HA -0.120 4.196 4.320 -0.006 0.000 0.218 34 A C 2.525 180.051 177.584 -0.097 0.000 1.175 34 A CA 1.666 53.391 52.037 -0.520 0.000 0.628 34 A CB -0.595 17.872 19.000 -0.889 0.000 0.814 34 A HN 0.083 nan 8.150 nan 0.000 0.444 35 V N 0.125 119.989 119.914 -0.084 0.000 2.379 35 V HA -0.188 3.928 4.120 -0.006 0.000 0.245 35 V C 2.416 178.527 176.094 0.029 0.000 1.044 35 V CA 1.891 64.225 62.300 0.055 0.000 1.036 35 V CB -0.588 31.290 31.823 0.093 0.000 0.664 35 V HN 0.450 nan 8.190 nan 0.000 0.453 36 K N 0.241 120.627 120.400 -0.023 0.000 2.063 36 K HA -0.201 4.116 4.320 -0.006 0.000 0.208 36 K C 2.533 179.120 176.600 -0.021 0.000 1.048 36 K CA 1.831 58.106 56.287 -0.021 0.000 0.928 36 K CB -0.488 31.986 32.500 -0.043 0.000 0.713 36 K HN 0.471 nan 8.250 nan 0.000 0.442 37 S N 1.234 116.912 115.700 -0.036 0.000 2.356 37 S HA -0.139 4.327 4.470 -0.006 0.000 0.223 37 S C 1.994 176.594 174.600 0.000 0.000 1.032 37 S CA 0.908 59.097 58.200 -0.018 0.000 1.005 37 S CB -0.187 62.997 63.200 -0.026 0.000 0.867 37 S HN 0.218 nan 8.310 nan 0.000 0.449 38 L N 1.805 123.032 121.223 0.006 0.000 2.017 38 L HA 0.031 4.367 4.340 -0.006 0.000 0.208 38 L C 2.394 179.226 176.870 -0.064 0.000 1.073 38 L CA 1.669 56.463 54.840 -0.075 0.000 0.745 38 L CB -0.985 40.913 42.059 -0.268 0.000 0.894 38 L HN 0.237 nan 8.230 nan 0.000 0.432 39 V N 0.275 120.171 119.914 -0.030 0.000 2.287 39 V HA -0.362 3.754 4.120 -0.006 0.000 0.248 39 V C 2.689 178.765 176.094 -0.029 0.000 1.053 39 V CA 2.223 64.507 62.300 -0.027 0.000 1.027 39 V CB -0.781 31.041 31.823 -0.002 0.000 0.646 39 V HN 0.593 nan 8.190 nan 0.000 0.447 40 K N 0.345 120.733 120.400 -0.020 0.000 2.044 40 K HA -0.280 4.037 4.320 -0.006 0.000 0.210 40 K C 2.167 178.753 176.600 -0.022 0.000 1.049 40 K CA 2.063 58.340 56.287 -0.017 0.000 0.927 40 K CB -0.175 32.318 32.500 -0.011 0.000 0.713 40 K HN 0.457 nan 8.250 nan 0.000 0.443 41 K N 0.394 120.779 120.400 -0.025 0.000 2.103 41 K HA -0.043 4.274 4.320 -0.006 0.000 0.204 41 K C 2.119 178.695 176.600 -0.041 0.000 1.052 41 K CA 1.101 57.371 56.287 -0.028 0.000 0.945 41 K CB -0.030 32.456 32.500 -0.022 0.000 0.722 41 K HN 0.191 nan 8.250 nan 0.000 0.443 42 L N 0.903 122.094 121.223 -0.053 0.000 2.313 42 L HA -0.062 4.274 4.340 -0.006 0.000 0.214 42 L C 2.447 179.285 176.870 -0.053 0.000 1.119 42 L CA 0.784 55.586 54.840 -0.064 0.000 0.809 42 L CB -0.255 41.754 42.059 -0.084 0.000 0.933 42 L HN 0.139 nan 8.230 nan 0.000 0.449 43 K N 0.928 121.302 120.400 -0.043 0.000 2.025 43 K HA -0.155 4.161 4.320 -0.006 0.000 0.207 43 K C 2.031 178.612 176.600 -0.033 0.000 1.049 43 K CA 1.299 57.565 56.287 -0.036 0.000 0.933 43 K CB 0.125 32.608 32.500 -0.029 0.000 0.714 43 K HN 0.181 nan 8.250 nan 0.000 0.438 44 K N -0.328 120.054 120.400 -0.030 0.000 2.280 44 K HA -0.077 4.239 4.320 -0.006 0.000 0.202 44 K C 1.422 178.004 176.600 -0.029 0.000 1.047 44 K CA 1.602 57.874 56.287 -0.026 0.000 0.942 44 K CB 0.107 32.594 32.500 -0.021 0.000 0.739 44 K HN 0.312 nan 8.250 nan 0.000 0.457 45 T N -3.272 111.259 114.554 -0.037 0.000 3.129 45 T HA 0.235 4.581 4.350 -0.006 0.000 0.267 45 T C 0.976 175.649 174.700 -0.045 0.000 1.018 45 T CA 0.016 62.091 62.100 -0.042 0.000 0.903 45 T CB 0.706 69.543 68.868 -0.052 0.000 1.067 45 T HN 0.224 nan 8.240 nan 0.000 0.549 46 G N 2.220 110.995 108.800 -0.042 0.000 2.341 46 G HA2 -0.295 3.661 3.960 -0.006 0.000 0.292 46 G HA3 -0.295 3.661 3.960 -0.006 0.000 0.292 46 G C 0.434 175.302 174.900 -0.053 0.000 1.021 46 G CA 0.630 45.704 45.100 -0.043 0.000 0.905 46 G HN 0.647 nan 8.290 nan 0.000 0.508 47 Q N -1.132 118.630 119.800 -0.063 0.000 2.247 47 Q HA 0.385 4.721 4.340 -0.006 0.000 0.211 47 Q C 2.560 178.506 176.000 -0.090 0.000 0.861 47 Q CA -0.362 55.396 55.803 -0.076 0.000 0.949 47 Q CB 0.436 29.123 28.738 -0.084 0.000 1.115 47 Q HN 0.582 nan 8.270 nan 0.000 0.507 48 L N 1.442 122.616 121.223 -0.081 0.000 1.951 48 L HA -0.315 4.021 4.340 -0.006 0.000 0.222 48 L C 1.734 178.540 176.870 -0.107 0.000 1.078 48 L CA 1.767 56.553 54.840 -0.090 0.000 0.778 48 L CB -0.396 41.622 42.059 -0.068 0.000 0.893 48 L HN 0.338 nan 8.230 nan 0.000 0.436 49 D N -0.646 119.700 120.400 -0.090 0.000 2.172 49 D HA -0.237 4.399 4.640 -0.006 0.000 0.196 49 D C 2.055 178.282 176.300 -0.121 0.000 0.999 49 D CA 1.219 55.161 54.000 -0.097 0.000 0.856 49 D CB -0.203 40.552 40.800 -0.075 0.000 0.934 49 D HN 0.365 nan 8.370 nan 0.000 0.453 50 E N 0.735 120.866 120.200 -0.114 0.000 2.153 50 E HA -0.098 4.249 4.350 -0.006 0.000 0.194 50 E C 2.244 178.739 176.600 -0.175 0.000 0.988 50 E CA 0.098 56.422 56.400 -0.125 0.000 0.811 50 E CB -0.221 29.419 29.700 -0.099 0.000 0.746 50 E HN 0.350 nan 8.360 nan 0.000 0.466 51 L N 0.557 121.664 121.223 -0.194 0.000 2.044 51 L HA -0.147 4.190 4.340 -0.006 0.000 0.205 51 L C 2.517 179.184 176.870 -0.338 0.000 1.075 51 L CA 1.372 56.050 54.840 -0.270 0.000 0.747 51 L CB -0.269 41.634 42.059 -0.260 0.000 0.903 51 L HN 0.136 nan 8.230 nan 0.000 0.435 52 E N 0.362 120.397 120.200 -0.275 0.000 2.049 52 E HA -0.354 3.992 4.350 -0.006 0.000 0.198 52 E C 2.167 178.560 176.600 -0.345 0.000 1.007 52 E CA 2.050 58.273 56.400 -0.293 0.000 0.809 52 E CB -0.050 29.538 29.700 -0.186 0.000 0.749 52 E HN 0.343 nan 8.360 nan 0.000 0.450 53 K N 0.046 120.286 120.400 -0.267 0.000 1.987 53 K HA -0.237 4.079 4.320 -0.006 0.000 0.216 53 K C 2.115 178.512 176.600 -0.338 0.000 1.051 53 K CA 1.748 57.880 56.287 -0.258 0.000 0.942 53 K CB -0.382 32.008 32.500 -0.184 0.000 0.722 53 K HN 0.193 nan 8.250 nan 0.000 0.444 54 A N 1.246 123.873 122.820 -0.322 0.000 1.917 54 A HA -0.180 4.136 4.320 -0.006 0.000 0.219 54 A C 2.091 179.382 177.584 -0.489 0.000 1.182 54 A CA 1.745 53.572 52.037 -0.351 0.000 0.633 54 A CB -0.629 18.228 19.000 -0.239 0.000 0.819 54 A HN 0.386 nan 8.150 nan 0.000 0.448 55 I N 0.565 120.798 120.570 -0.561 0.000 2.252 55 I HA -0.174 3.992 4.170 -0.006 0.000 0.245 55 I C 2.821 178.303 176.117 -1.058 0.000 1.102 55 I CA 2.220 63.079 61.300 -0.734 0.000 1.385 55 I CB -1.928 35.473 38.000 -0.999 0.000 1.064 55 I HN 0.585 nan 8.210 nan 0.000 0.414 56 T N -1.753 112.153 114.554 -1.078 0.000 2.851 56 T HA -0.105 4.241 4.350 -0.006 0.000 0.262 56 T C 1.801 176.089 174.700 -0.686 0.000 1.043 56 T CA 1.703 63.066 62.100 -1.229 0.000 1.140 56 T CB -0.907 67.559 68.868 -0.669 0.000 0.872 56 T HN 0.422 nan 8.240 nan 0.000 0.446 57 T N -0.762 113.498 114.554 -0.490 0.000 3.054 57 T HA 0.114 4.460 4.350 -0.006 0.000 0.259 57 T C 1.146 175.597 174.700 -0.415 0.000 1.092 57 T CA 0.623 62.523 62.100 -0.334 0.000 1.121 57 T CB -0.588 68.130 68.868 -0.250 0.000 0.912 57 T HN 0.571 nan 8.240 nan 0.000 0.489 58 Q N 0.414 119.808 119.800 -0.677 0.000 2.481 58 Q HA -0.188 4.148 4.340 -0.006 0.000 0.258 58 Q C -0.373 175.144 176.000 -0.806 0.000 0.961 58 Q CA 0.534 55.628 55.803 -1.181 0.000 1.121 58 Q CB -2.196 26.078 28.738 -0.772 0.000 1.503 58 Q HN 0.620 nan 8.270 nan 0.000 0.544 59 N N 0.319 118.741 118.700 -0.463 0.000 2.420 59 N HA 0.158 4.895 4.740 -0.006 0.000 0.262 59 N C 0.796 176.240 175.510 -0.110 0.000 1.144 59 N CA 0.243 53.163 53.050 -0.218 0.000 0.952 59 N CB 1.167 39.565 38.487 -0.149 0.000 1.081 59 N HN 0.049 nan 8.380 nan 0.000 0.480 60 V N 3.425 123.350 119.914 0.018 0.000 2.720 60 V HA -0.197 3.920 4.120 -0.006 0.000 0.256 60 V C 1.129 177.328 176.094 0.174 0.000 1.082 60 V CA 1.399 63.803 62.300 0.174 0.000 1.101 60 V CB -0.797 31.139 31.823 0.188 0.000 0.693 60 V HN 0.688 nan 8.190 nan 0.000 0.479 61 N N -0.016 118.732 118.700 0.081 0.000 2.515 61 N HA -0.026 4.711 4.740 -0.006 0.000 0.191 61 N C 0.743 176.302 175.510 0.081 0.000 1.182 61 N CA 0.441 53.535 53.050 0.074 0.000 0.879 61 N CB -0.169 38.335 38.487 0.028 0.000 0.984 61 N HN 0.685 nan 8.380 nan 0.000 0.453 62 T N -1.769 112.830 114.554 0.075 0.000 2.748 62 T HA 0.167 4.514 4.350 -0.006 0.000 0.304 62 T C 0.568 175.343 174.700 0.126 0.000 1.041 62 T CA -0.417 61.697 62.100 0.023 0.000 1.033 62 T CB 1.237 70.056 68.868 -0.082 0.000 0.995 62 T HN -0.048 nan 8.240 nan 0.000 0.536 63 K N -0.506 119.933 120.400 0.065 0.000 2.118 63 K HA 0.341 4.658 4.320 -0.006 0.000 0.240 63 K C -0.043 176.658 176.600 0.168 0.000 1.035 63 K CA -0.783 55.584 56.287 0.133 0.000 0.899 63 K CB 0.353 32.891 32.500 0.064 0.000 1.085 63 K HN 0.579 nan 8.250 nan 0.000 0.498 64 C N 1.588 121.059 119.300 0.286 0.000 2.637 64 C HA 0.181 4.637 4.460 -0.006 0.000 0.418 64 C C 0.429 175.447 174.990 0.047 0.000 1.319 64 C CA -0.294 58.889 59.018 0.275 0.000 1.949 64 C CB -1.079 26.887 27.740 0.377 0.000 2.639 64 C HN 0.470 nan 8.230 nan 0.000 0.594 65 I N 3.871 124.432 120.570 -0.016 0.000 2.330 65 I HA 0.195 4.361 4.170 -0.006 0.000 0.286 65 I C 0.494 176.581 176.117 -0.051 0.000 1.025 65 I CA 0.606 61.866 61.300 -0.067 0.000 1.197 65 I CB 0.898 38.834 38.000 -0.107 0.000 1.358 65 I HN 0.621 nan 8.210 nan 0.000 0.467 66 T N 6.819 121.305 114.554 -0.113 0.000 2.837 66 T HA 0.603 4.949 4.350 -0.006 0.000 0.285 66 T C -0.385 174.254 174.700 -0.102 0.000 0.984 66 T CA -0.160 61.848 62.100 -0.153 0.000 1.049 66 T CB 1.000 69.640 68.868 -0.380 0.000 0.947 66 T HN 0.136 nan 8.240 nan 0.000 0.472 67 I N 5.062 125.605 120.570 -0.046 0.000 2.608 67 I HA 0.417 4.583 4.170 -0.006 0.000 0.295 67 I C -2.370 173.754 176.117 0.012 0.000 1.049 67 I CA -2.612 58.684 61.300 -0.008 0.000 1.063 67 I CB 2.250 40.274 38.000 0.040 0.000 1.248 67 I HN 0.378 nan 8.210 nan 0.000 0.424 68 P HA 0.122 nan 4.420 nan 0.000 0.266 68 P C -1.293 176.045 177.300 0.063 0.000 1.195 68 P CA -0.224 62.892 63.100 0.027 0.000 0.768 68 P CB 0.264 31.977 31.700 0.021 0.000 0.838 69 R N 1.483 122.029 120.500 0.076 0.000 2.428 69 R HA 0.617 4.954 4.340 -0.006 0.000 0.294 69 R C -0.150 176.199 176.300 0.082 0.000 1.000 69 R CA -0.520 55.643 56.100 0.104 0.000 0.960 69 R CB 0.693 31.065 30.300 0.119 0.000 1.076 69 R HN 0.471 nan 8.270 nan 0.000 0.475 70 S N 3.531 119.285 115.700 0.090 0.000 2.693 70 S HA 0.174 4.640 4.470 -0.006 0.000 0.276 70 S C 1.300 175.940 174.600 0.067 0.000 1.192 70 S CA -1.083 57.158 58.200 0.070 0.000 0.994 70 S CB 0.833 64.074 63.200 0.068 0.000 1.012 70 S HN 0.610 nan 8.310 nan 0.000 0.550 71 L N 1.271 122.525 121.223 0.051 0.000 2.021 71 L HA -0.147 4.189 4.340 -0.006 0.000 0.215 71 L C 2.057 178.956 176.870 0.049 0.000 1.074 71 L CA 2.638 57.504 54.840 0.043 0.000 0.760 71 L CB -1.314 40.765 42.059 0.034 0.000 0.889 71 L HN 0.966 nan 8.230 nan 0.000 0.433 72 D N -2.057 118.377 120.400 0.057 0.000 2.349 72 D HA 0.055 4.691 4.640 -0.006 0.000 0.214 72 D C 1.462 177.821 176.300 0.099 0.000 1.063 72 D CA 0.892 54.930 54.000 0.063 0.000 0.847 72 D CB 0.262 41.093 40.800 0.051 0.000 0.933 72 D HN 0.381 nan 8.370 nan 0.000 0.513 73 G N 0.696 109.571 108.800 0.125 0.000 2.205 73 G HA2 -0.331 3.625 3.960 -0.006 0.000 0.261 73 G HA3 -0.331 3.625 3.960 -0.006 0.000 0.261 73 G C 0.480 175.486 174.900 0.176 0.000 0.980 73 G CA 0.174 45.408 45.100 0.225 0.000 0.632 73 G HN 0.460 nan 8.290 nan 0.000 0.533 74 R N -0.617 119.942 120.500 0.098 0.000 2.577 74 R HA 0.697 5.034 4.340 -0.006 0.000 0.269 74 R C -0.416 175.918 176.300 0.056 0.000 1.084 74 R CA -0.469 55.661 56.100 0.051 0.000 1.163 74 R CB 1.000 31.320 30.300 0.034 0.000 1.100 74 R HN 0.346 nan 8.270 nan 0.000 0.547 75 L N 0.695 121.942 121.223 0.041 0.000 2.410 75 L HA 0.290 4.626 4.340 -0.006 0.000 0.270 75 L C -1.128 175.775 176.870 0.056 0.000 0.983 75 L CA -0.259 54.613 54.840 0.054 0.000 0.822 75 L CB 2.021 44.117 42.059 0.061 0.000 1.285 75 L HN 0.533 nan 8.230 nan 0.000 0.409 76 Q N 3.256 123.094 119.800 0.062 0.000 2.271 76 Q HA 0.708 5.045 4.340 -0.006 0.000 0.258 76 Q C -1.841 174.201 176.000 0.070 0.000 0.936 76 Q CA -0.641 55.211 55.803 0.082 0.000 0.909 76 Q CB 1.805 30.591 28.738 0.080 0.000 1.253 76 Q HN 0.652 nan 8.270 nan 0.000 0.440 77 V N 3.969 123.946 119.914 0.106 0.000 2.443 77 V HA 0.331 4.447 4.120 -0.006 0.000 0.293 77 V C 0.282 176.442 176.094 0.111 0.000 1.021 77 V CA 0.351 62.644 62.300 -0.012 0.000 0.848 77 V CB 1.064 32.728 31.823 -0.265 0.000 0.998 77 V HN 1.124 nan 8.190 nan 0.000 0.424 78 S N 3.917 119.623 115.700 0.010 0.000 4.151 78 S HA -0.342 4.125 4.470 -0.006 0.000 0.603 78 S C 1.077 175.779 174.600 0.169 0.000 1.878 78 S CA 2.064 60.273 58.200 0.015 0.000 4.246 78 S CB -1.133 62.118 63.200 0.085 0.000 0.211 78 S HN 0.957 nan 8.310 nan 0.000 0.469 79 H N 1.338 120.511 119.070 0.173 0.000 2.755 79 H HA 0.340 4.893 4.556 -0.006 0.000 0.273 79 H C 0.741 176.122 175.328 0.089 0.000 1.055 79 H CA -0.389 55.719 56.048 0.101 0.000 1.191 79 H CB 0.385 30.186 29.762 0.064 0.000 1.536 79 H HN 0.097 nan 8.280 nan 0.000 0.529 80 R N 1.343 122.007 120.500 0.272 0.000 2.598 80 R HA 0.442 4.778 4.340 -0.006 0.000 0.279 80 R C -0.369 176.021 176.300 0.148 0.000 0.984 80 R CA -0.488 55.697 56.100 0.143 0.000 0.999 80 R CB 2.027 32.343 30.300 0.025 0.000 1.114 80 R HN 0.089 nan 8.270 nan 0.000 0.493 81 K N -0.047 120.391 120.400 0.063 0.000 2.328 81 K HA 0.690 5.007 4.320 -0.006 0.000 0.246 81 K C -0.440 176.164 176.600 0.006 0.000 0.955 81 K CA -0.702 55.614 56.287 0.048 0.000 0.817 81 K CB 2.460 34.978 32.500 0.029 0.000 1.208 81 K HN 0.826 nan 8.250 nan 0.000 0.432 82 G N 0.896 109.693 108.800 -0.006 0.000 2.368 82 G HA2 0.260 4.216 3.960 -0.006 0.000 0.293 82 G HA3 0.260 4.216 3.960 -0.006 0.000 0.293 82 G C -1.716 173.130 174.900 -0.090 0.000 1.467 82 G CA -1.024 44.038 45.100 -0.062 0.000 0.804 82 G HN 0.381 nan 8.290 nan 0.000 0.535 83 L N 1.387 122.507 121.223 -0.172 0.000 2.367 83 L HA 0.246 4.582 4.340 -0.006 0.000 0.275 83 L C -1.290 175.469 176.870 -0.185 0.000 1.129 83 L CA -1.545 53.149 54.840 -0.243 0.000 0.839 83 L CB 1.533 43.330 42.059 -0.436 0.000 1.133 83 L HN 0.333 nan 8.230 nan 0.000 0.453 84 P HA -0.246 nan 4.420 nan 0.000 0.214 84 P C 1.341 178.706 177.300 0.109 0.000 1.172 84 P CA 1.959 65.104 63.100 0.076 0.000 0.925 84 P CB -0.078 31.727 31.700 0.175 0.000 0.793 85 H N -2.155 116.830 119.070 -0.143 0.000 2.387 85 H HA -0.074 4.478 4.556 -0.006 0.000 0.299 85 H C 1.610 176.801 175.328 -0.228 0.000 1.099 85 H CA 0.828 56.757 56.048 -0.198 0.000 1.315 85 H CB -1.299 28.164 29.762 -0.497 0.000 1.380 85 H HN -0.094 nan 8.280 nan 0.000 0.513 86 V N 1.437 120.909 119.914 -0.735 0.000 2.343 86 V HA -0.236 3.881 4.120 -0.006 0.000 0.247 86 V C 2.611 178.531 176.094 -0.291 0.000 1.051 86 V CA 1.935 63.915 62.300 -0.533 0.000 1.036 86 V CB -0.486 31.026 31.823 -0.519 0.000 0.654 86 V HN 0.441 nan 8.190 nan 0.000 0.451 87 I N -1.272 119.112 120.570 -0.310 0.000 2.226 87 I HA -0.263 3.903 4.170 -0.006 0.000 0.245 87 I C 2.273 178.116 176.117 -0.457 0.000 1.100 87 I CA 1.948 63.026 61.300 -0.371 0.000 1.374 87 I CB -0.323 37.370 38.000 -0.511 0.000 1.057 87 I HN 0.305 nan 8.210 nan 0.000 0.413 88 Y N -1.047 119.217 120.300 -0.059 0.000 2.475 88 Y HA -0.091 4.456 4.550 -0.005 0.000 0.289 88 Y C 2.612 178.525 175.900 0.021 0.000 1.121 88 Y CA 0.263 58.348 58.100 -0.024 0.000 1.257 88 Y CB -0.235 38.325 38.460 0.166 0.000 1.026 88 Y HN 0.204 nan 8.280 nan 0.000 0.555 89 C N -0.266 119.065 119.300 0.052 0.000 2.475 89 C HA -0.072 4.384 4.460 -0.006 0.000 0.279 89 C C 2.795 177.742 174.990 -0.070 0.000 1.322 89 C CA 0.766 59.758 59.018 -0.042 0.000 1.734 89 C CB -0.730 27.023 27.740 0.021 0.000 2.005 89 C HN 0.492 nan 8.230 nan 0.000 0.495 90 R N 0.676 121.152 120.500 -0.041 0.000 2.115 90 R HA -0.018 4.318 4.340 -0.006 0.000 0.226 90 R C 2.088 178.336 176.300 -0.087 0.000 1.100 90 R CA 1.030 57.113 56.100 -0.027 0.000 0.980 90 R CB -0.317 29.948 30.300 -0.059 0.000 0.875 90 R HN 0.534 nan 8.270 nan 0.000 0.445 91 L N -0.486 120.634 121.223 -0.173 0.000 2.179 91 L HA -0.047 4.290 4.340 -0.006 0.000 0.208 91 L C 1.181 177.844 176.870 -0.344 0.000 1.096 91 L CA 0.778 55.419 54.840 -0.332 0.000 0.779 91 L CB -0.001 41.695 42.059 -0.604 0.000 0.922 91 L HN 0.331 nan 8.230 nan 0.000 0.443 92 W N -0.890 120.396 121.300 -0.023 0.000 2.975 92 W HA 0.188 4.847 4.660 -0.002 0.000 0.316 92 W C 1.875 178.290 176.519 -0.173 0.000 1.131 92 W CA -0.303 57.022 57.345 -0.033 0.000 1.624 92 W CB 0.294 29.753 29.460 -0.002 0.000 1.038 92 W HN 0.123 nan 8.180 nan 0.000 0.571 93 R N -0.699 119.682 120.500 -0.198 0.000 2.580 93 R HA 0.126 4.463 4.340 -0.006 0.000 0.161 93 R C 0.211 176.194 176.300 -0.529 0.000 1.659 93 R CA 0.573 56.279 56.100 -0.656 0.000 1.325 93 R CB -0.590 28.730 30.300 -1.634 0.000 1.254 93 R HN -0.130 nan 8.270 nan 0.000 0.474 94 W N 4.625 125.949 121.300 0.039 0.000 2.309 94 W HA 0.359 5.015 4.660 -0.006 0.000 0.332 94 W C -1.967 174.551 176.519 -0.002 0.000 0.962 94 W CA -2.435 54.924 57.345 0.023 0.000 1.497 94 W CB 0.566 30.035 29.460 0.015 0.000 1.308 94 W HN 0.168 nan 8.180 nan 0.000 0.384 95 P HA -0.195 nan 4.420 nan 0.000 0.228 95 P C 1.109 178.448 177.300 0.065 0.000 1.151 95 P CA 1.397 64.534 63.100 0.062 0.000 0.770 95 P CB 0.417 32.139 31.700 0.036 0.000 0.786 96 D N -0.238 120.234 120.400 0.120 0.000 2.234 96 D HA -0.064 4.572 4.640 -0.006 0.000 0.205 96 D C 0.788 177.139 176.300 0.086 0.000 0.962 96 D CA -0.087 53.967 54.000 0.090 0.000 0.855 96 D CB -0.385 40.475 40.800 0.100 0.000 0.951 96 D HN -0.000 nan 8.370 nan 0.000 0.500 97 L N 1.539 122.839 121.223 0.129 0.000 2.693 97 L HA -0.138 4.199 4.340 -0.006 0.000 0.292 97 L C 1.104 178.004 176.870 0.050 0.000 1.243 97 L CA 0.741 55.642 54.840 0.102 0.000 0.903 97 L CB 0.412 42.566 42.059 0.159 0.000 1.160 97 L HN 0.072 nan 8.230 nan 0.000 0.496 98 H N 2.316 121.369 119.070 -0.029 0.000 2.348 98 H HA 0.278 4.830 4.556 -0.006 0.000 0.306 98 H C 0.370 175.669 175.328 -0.048 0.000 1.034 98 H CA 0.835 56.860 56.048 -0.039 0.000 1.395 98 H CB 0.638 30.382 29.762 -0.030 0.000 1.495 98 H HN 0.755 nan 8.280 nan 0.000 0.616 99 S N -0.956 114.869 115.700 0.209 0.000 2.667 99 S HA 0.159 4.626 4.470 -0.006 0.000 0.292 99 S C 0.710 175.294 174.600 -0.027 0.000 1.126 99 S CA -0.227 58.040 58.200 0.112 0.000 0.881 99 S CB 1.249 64.549 63.200 0.167 0.000 1.132 99 S HN 0.652 nan 8.310 nan 0.000 0.492 100 H N -1.002 117.953 119.070 -0.190 0.000 2.560 100 H HA 0.098 4.650 4.556 -0.006 0.000 0.283 100 H C 1.213 176.495 175.328 -0.076 0.000 1.028 100 H CA 1.673 57.598 56.048 -0.205 0.000 1.221 100 H CB -0.653 29.016 29.762 -0.155 0.000 1.363 100 H HN 0.789 nan 8.280 nan 0.000 0.594 101 H N 0.587 119.459 119.070 -0.329 0.000 2.482 101 H HA 0.036 4.588 4.556 -0.006 0.000 0.286 101 H C 1.272 176.544 175.328 -0.094 0.000 1.017 101 H CA 0.761 56.671 56.048 -0.230 0.000 1.322 101 H CB 0.358 29.964 29.762 -0.261 0.000 1.426 101 H HN 0.575 nan 8.280 nan 0.000 0.546 102 E N 0.534 120.745 120.200 0.017 0.000 2.505 102 E HA 0.003 4.350 4.350 -0.006 0.000 0.197 102 E C -0.515 176.053 176.600 -0.054 0.000 1.111 102 E CA 0.084 56.462 56.400 -0.036 0.000 0.887 102 E CB 0.361 30.025 29.700 -0.060 0.000 0.913 102 E HN 0.203 nan 8.360 nan 0.000 0.517 103 L N 0.163 121.407 121.223 0.036 0.000 2.301 103 L HA 0.515 4.851 4.340 -0.006 0.000 0.264 103 L C -0.631 176.374 176.870 0.225 0.000 1.016 103 L CA -0.749 54.167 54.840 0.127 0.000 0.821 103 L CB 1.854 44.012 42.059 0.164 0.000 1.346 103 L HN -0.194 nan 8.230 nan 0.000 0.429 104 R N 1.031 121.729 120.500 0.331 0.000 2.808 104 R HA 0.665 5.002 4.340 -0.006 0.000 0.254 104 R C -1.464 175.025 176.300 0.315 0.000 1.145 104 R CA -0.367 55.913 56.100 0.300 0.000 1.066 104 R CB 1.112 31.510 30.300 0.164 0.000 1.268 104 R HN 0.808 nan 8.270 nan 0.000 0.447 105 A N 4.777 127.739 122.820 0.236 0.000 2.406 105 A HA 0.423 4.740 4.320 -0.006 0.000 0.243 105 A C 0.026 177.594 177.584 -0.027 0.000 1.082 105 A CA -0.058 51.945 52.037 -0.057 0.000 0.786 105 A CB 0.386 19.289 19.000 -0.162 0.000 1.029 105 A HN 0.706 nan 8.150 nan 0.000 0.495 106 M N 1.150 120.697 119.600 -0.090 0.000 2.209 106 M HA 0.217 4.693 4.480 -0.006 0.000 0.355 106 M C -0.538 175.704 176.300 -0.096 0.000 1.171 106 M CA -0.283 54.988 55.300 -0.049 0.000 1.069 106 M CB 1.063 33.650 32.600 -0.022 0.000 1.622 106 M HN 0.682 nan 8.290 nan 0.000 0.459 107 E N 4.264 124.428 120.200 -0.059 0.000 2.463 107 E HA 0.096 4.442 4.350 -0.006 0.000 0.248 107 E C 0.413 176.956 176.600 -0.095 0.000 1.106 107 E CA 0.277 56.636 56.400 -0.069 0.000 0.946 107 E CB -0.161 29.514 29.700 -0.041 0.000 0.971 107 E HN 0.713 nan 8.360 nan 0.000 0.478 108 L N 1.076 122.214 121.223 -0.140 0.000 2.303 108 L HA -0.005 4.331 4.340 -0.006 0.000 0.448 108 L C -0.274 176.444 176.870 -0.253 0.000 0.924 108 L CA -0.252 54.487 54.840 -0.167 0.000 1.998 108 L CB -0.504 41.456 42.059 -0.164 0.000 1.970 108 L HN 0.522 nan 8.230 nan 0.000 0.498 109 C N 2.716 121.824 119.300 -0.320 0.000 2.540 109 C HA 0.298 4.754 4.460 -0.006 0.000 0.377 109 C C 1.721 176.621 174.990 -0.151 0.000 1.274 109 C CA 0.455 59.278 59.018 -0.326 0.000 1.718 109 C CB 0.089 27.630 27.740 -0.331 0.000 2.391 109 C HN 0.641 nan 8.230 nan 0.000 0.565 110 E N 2.845 122.989 120.200 -0.093 0.000 2.072 110 E HA -0.088 4.258 4.350 -0.006 0.000 0.190 110 E C 0.195 176.548 176.600 -0.412 0.000 0.982 110 E CA 1.503 57.736 56.400 -0.280 0.000 0.803 110 E CB 0.053 29.519 29.700 -0.390 0.000 0.755 110 E HN 0.851 nan 8.360 nan 0.000 0.453 111 F N 0.496 120.459 119.950 0.022 0.000 2.837 111 F HA 0.382 4.904 4.527 -0.009 0.000 0.298 111 F C 0.491 176.342 175.800 0.084 0.000 1.161 111 F CA -0.761 57.269 58.000 0.049 0.000 1.353 111 F CB -0.096 38.947 39.000 0.072 0.000 0.951 111 F HN -0.143 nan 8.300 nan 0.000 0.508 112 A N 0.179 123.096 122.820 0.162 0.000 2.583 112 A HA -0.069 4.247 4.320 -0.006 0.000 0.231 112 A C 1.340 179.073 177.584 0.248 0.000 1.065 112 A CA -0.090 52.056 52.037 0.183 0.000 0.760 112 A CB -0.090 18.938 19.000 0.047 0.000 1.001 112 A HN 0.495 nan 8.150 nan 0.000 0.509 113 F N 1.515 121.552 119.950 0.145 0.000 2.095 113 F HA -0.198 4.325 4.527 -0.007 0.000 0.298 113 F C 1.748 177.546 175.800 -0.003 0.000 1.104 113 F CA 2.499 60.456 58.000 -0.072 0.000 1.232 113 F CB -0.250 38.365 39.000 -0.643 0.000 0.987 113 F HN 0.651 nan 8.300 nan 0.000 0.475 114 N N 0.065 118.767 118.700 0.003 0.000 2.519 114 N HA -0.132 4.604 4.740 -0.006 0.000 0.186 114 N C 1.331 176.780 175.510 -0.101 0.000 1.062 114 N CA 1.084 54.093 53.050 -0.067 0.000 0.910 114 N CB -0.386 38.167 38.487 0.110 0.000 0.958 114 N HN 0.410 nan 8.380 nan 0.000 0.445 115 M N 0.121 119.673 119.600 -0.080 0.000 2.453 115 M HA 0.115 4.591 4.480 -0.006 0.000 0.239 115 M C -0.485 175.762 176.300 -0.088 0.000 1.151 115 M CA -0.058 55.199 55.300 -0.072 0.000 0.989 115 M CB 0.073 32.639 32.600 -0.058 0.000 1.548 115 M HN -0.137 nan 8.290 nan 0.000 0.479 116 K N 2.619 122.924 120.400 -0.159 0.000 4.971 116 K HA -0.205 4.112 4.320 -0.006 0.000 0.296 116 K C -0.689 175.885 176.600 -0.044 0.000 0.724 116 K CA 0.974 57.173 56.287 -0.146 0.000 0.844 116 K CB -1.092 31.310 32.500 -0.163 0.000 1.993 116 K HN 0.445 nan 8.250 nan 0.000 0.384 117 K N 0.886 121.301 120.400 0.025 0.000 2.346 117 K HA 0.155 4.472 4.320 -0.006 0.000 0.238 117 K C 0.212 176.883 176.600 0.118 0.000 1.039 117 K CA -1.046 55.293 56.287 0.087 0.000 0.861 117 K CB 1.023 33.620 32.500 0.161 0.000 1.278 117 K HN 0.040 nan 8.250 nan 0.000 0.460 118 D N 1.159 121.634 120.400 0.125 0.000 2.315 118 D HA -0.124 4.512 4.640 -0.006 0.000 0.211 118 D C -0.214 176.144 176.300 0.096 0.000 0.977 118 D CA 1.531 55.589 54.000 0.097 0.000 0.894 118 D CB 0.266 41.117 40.800 0.085 0.000 0.910 118 D HN 0.235 nan 8.370 nan 0.000 0.490 119 E N -0.284 120.007 120.200 0.152 0.000 2.256 119 E HA 0.470 4.817 4.350 -0.006 0.000 0.267 119 E C -0.751 175.943 176.600 0.156 0.000 0.892 119 E CA -0.840 55.592 56.400 0.053 0.000 0.775 119 E CB 2.779 32.326 29.700 -0.255 0.000 1.207 119 E HN -0.241 nan 8.360 nan 0.000 0.420 120 V N 1.192 121.177 119.914 0.118 0.000 2.487 120 V HA 0.177 4.294 4.120 -0.006 0.000 0.298 120 V C -0.093 176.120 176.094 0.199 0.000 1.028 120 V CA -0.952 61.482 62.300 0.223 0.000 0.860 120 V CB 1.934 33.918 31.823 0.268 0.000 0.991 120 V HN 0.874 nan 8.190 nan 0.000 0.427 121 C N 6.235 125.716 119.300 0.301 0.000 2.499 121 C HA 0.516 4.973 4.460 -0.006 0.000 0.386 121 C C 1.274 176.496 174.990 0.386 0.000 1.293 121 C CA 0.062 59.258 59.018 0.296 0.000 1.884 121 C CB -0.125 27.840 27.740 0.376 0.000 2.509 121 C HN 0.897 nan 8.230 nan 0.000 0.566 122 V N 4.226 124.296 119.914 0.260 0.000 3.121 122 V HA 0.292 4.408 4.120 -0.006 0.000 0.344 122 V C 0.743 176.972 176.094 0.224 0.000 1.390 122 V CA -0.181 62.295 62.300 0.294 0.000 1.177 122 V CB -1.001 30.953 31.823 0.219 0.000 1.163 122 V HN 0.886 nan 8.190 nan 0.000 0.484 123 N N 3.750 122.550 118.700 0.167 0.000 2.427 123 N HA 0.173 4.909 4.740 -0.006 0.000 0.269 123 N C -1.028 174.569 175.510 0.144 0.000 1.235 123 N CA -1.326 51.716 53.050 -0.014 0.000 0.934 123 N CB 1.725 39.968 38.487 -0.407 0.000 1.121 123 N HN 0.273 nan 8.380 nan 0.000 0.480 124 P HA -0.123 nan 4.420 nan 0.000 0.225 124 P C 0.159 177.315 177.300 -0.239 0.000 1.148 124 P CA 1.174 64.257 63.100 -0.028 0.000 0.779 124 P CB -0.032 31.595 31.700 -0.123 0.000 0.780 125 Y N -1.580 118.749 120.300 0.048 0.000 2.532 125 Y HA 0.143 4.690 4.550 -0.004 0.000 0.283 125 Y C 1.879 177.918 175.900 0.231 0.000 1.181 125 Y CA 0.261 58.415 58.100 0.089 0.000 1.256 125 Y CB -0.644 37.811 38.460 -0.008 0.000 1.112 125 Y HN 0.197 nan 8.280 nan 0.000 0.521 126 H N -2.066 117.110 119.070 0.176 0.000 2.672 126 H HA 0.190 4.741 4.556 -0.008 0.000 0.277 126 H C -0.749 174.480 175.328 -0.165 0.000 1.074 126 H CA -0.136 55.908 56.048 -0.007 0.000 1.173 126 H CB 0.617 30.311 29.762 -0.113 0.000 1.558 126 H HN 0.117 nan 8.280 nan 0.000 0.539 127 Y N 0.521 121.013 120.300 0.320 0.000 2.536 127 Y HA 0.342 4.889 4.550 -0.005 0.000 0.347 127 Y C -0.238 175.899 175.900 0.395 0.000 1.000 127 Y CA -0.962 57.337 58.100 0.331 0.000 1.051 127 Y CB 1.731 40.417 38.460 0.377 0.000 1.259 127 Y HN -0.022 nan 8.280 nan 0.000 0.468 128 Q N 1.541 121.603 119.800 0.437 0.000 2.377 128 Q HA 0.496 4.833 4.340 -0.006 0.000 0.271 128 Q C -0.998 175.000 176.000 -0.004 0.000 1.077 128 Q CA -1.272 54.688 55.803 0.263 0.000 0.820 128 Q CB 3.264 32.097 28.738 0.159 0.000 1.347 128 Q HN 0.572 nan 8.270 nan 0.000 0.444 129 R N 0.970 121.220 120.500 -0.416 0.000 2.459 129 R HA 0.524 4.861 4.340 -0.006 0.000 0.281 129 R C -0.676 175.450 176.300 -0.290 0.000 1.050 129 R CA -0.355 55.370 56.100 -0.624 0.000 1.055 129 R CB 0.944 30.465 30.300 -1.297 0.000 1.045 129 R HN 0.503 nan 8.270 nan 0.000 0.495 130 V N 0.657 120.449 119.914 -0.203 0.000 2.914 130 V HA 0.445 4.561 4.120 -0.006 0.000 0.314 130 V C -0.392 175.635 176.094 -0.112 0.000 1.084 130 V CA -0.771 61.461 62.300 -0.113 0.000 0.963 130 V CB 2.110 33.904 31.823 -0.048 0.000 1.025 130 V HN 0.796 nan 8.190 nan 0.000 0.432 131 E N 1.201 121.350 120.200 -0.085 0.000 2.403 131 E HA 0.299 4.646 4.350 -0.006 0.000 0.187 131 E C 0.652 177.215 176.600 -0.062 0.000 1.073 131 E CA 0.840 57.196 56.400 -0.074 0.000 0.888 131 E CB -0.533 29.131 29.700 -0.059 0.000 1.035 131 E HN 1.074 nan 8.360 nan 0.000 0.471 132 T N 0.000 114.519 114.554 -0.058 0.000 3.816 132 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 132 T CA 0.000 62.066 62.100 -0.056 0.000 1.349 132 T CB 0.000 68.827 68.868 -0.069 0.000 0.612 132 T HN 0.000 nan 8.240 nan 0.000 0.658