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 1j1e_1_C DATA FIRST_RESID 35 DATA SEQUENCE AKKKSKISAS RKLQLKTLLL QIAKQELERE AEERRGEKGR ALSTRAQPLE DATA SEQUENCE LAGLGFAELQ DLARQLHARV DKVDEERYDI EAKVTKNITE IADLTQKIFD DATA SEQUENCE LRXXXXXXXX XXVRISADAM MQALLGAR 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 35 A HA 0.000 nan 4.320 nan 0.000 0.244 35 A C 0.000 177.583 177.584 -0.002 0.000 1.274 35 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 35 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 36 K N 0.403 120.802 120.400 -0.002 0.000 2.318 36 K HA 0.702 5.027 4.320 0.008 0.000 0.265 36 K C -0.868 175.731 176.600 -0.001 0.000 1.055 36 K CA -0.839 55.447 56.287 -0.002 0.000 0.896 36 K CB 2.213 34.712 32.500 -0.002 0.000 1.479 36 K HN 0.676 nan 8.250 nan 0.000 0.449 37 K N 0.672 121.071 120.400 -0.001 0.000 2.279 37 K HA 0.429 4.754 4.320 0.008 0.000 0.238 37 K C -0.716 175.883 176.600 -0.001 0.000 1.084 37 K CA -1.091 55.196 56.287 -0.001 0.000 0.885 37 K CB 0.857 33.356 32.500 -0.001 0.000 1.319 37 K HN 0.150 nan 8.250 nan 0.000 0.494 38 K N 0.686 121.085 120.400 -0.001 0.000 2.098 38 K HA 0.320 4.645 4.320 0.008 0.000 0.244 38 K C 0.078 176.677 176.600 -0.001 0.000 1.014 38 K CA -0.409 55.877 56.287 -0.001 0.000 0.917 38 K CB 1.388 33.888 32.500 -0.001 0.000 1.072 38 K HN 0.826 nan 8.250 nan 0.000 0.477 39 S N -0.091 115.609 115.700 -0.001 0.000 2.722 39 S HA 0.344 4.819 4.470 0.008 0.000 0.292 39 S C 0.855 175.455 174.600 -0.000 0.000 1.135 39 S CA -0.769 57.431 58.200 -0.000 0.000 1.003 39 S CB 1.676 64.876 63.200 -0.000 0.000 1.067 39 S HN 0.335 nan 8.310 nan 0.000 0.546 40 K N -0.526 119.874 120.400 -0.000 0.000 2.031 40 K HA 0.231 4.556 4.320 0.008 0.000 0.205 40 K C 0.572 177.172 176.600 -0.000 0.000 1.049 40 K CA 0.954 57.241 56.287 -0.000 0.000 0.939 40 K CB -0.491 32.009 32.500 -0.000 0.000 0.717 40 K HN 0.664 nan 8.250 nan 0.000 0.438 41 I N -0.190 120.380 120.570 -0.000 0.000 3.002 41 I HA 0.090 4.265 4.170 0.008 0.000 0.310 41 I C -0.649 175.468 176.117 -0.000 0.000 1.087 41 I CA -0.997 60.303 61.300 -0.000 0.000 1.017 41 I CB 1.893 39.893 38.000 -0.000 0.000 1.226 41 I HN 0.134 nan 8.210 nan 0.000 0.443 42 S N 4.730 120.430 115.700 0.000 0.000 2.575 42 S HA 0.207 4.682 4.470 0.008 0.000 0.295 42 S C 1.091 175.691 174.600 0.000 0.000 1.267 42 S CA 0.107 58.307 58.200 0.000 0.000 1.074 42 S CB 0.508 63.709 63.200 0.000 0.000 0.829 42 S HN 1.010 nan 8.310 nan 0.000 0.497 43 A N 3.671 126.491 122.820 0.000 0.000 2.014 43 A HA 0.031 4.356 4.320 0.008 0.000 0.218 43 A C 2.377 179.961 177.584 0.000 0.000 1.163 43 A CA 1.338 53.375 52.037 0.000 0.000 0.652 43 A CB -1.009 17.991 19.000 0.000 0.000 0.808 43 A HN 0.821 nan 8.150 nan 0.000 0.449 44 S N -0.892 114.808 115.700 0.000 0.000 2.402 44 S HA -0.105 4.370 4.470 0.008 0.000 0.229 44 S C 2.093 176.693 174.600 0.001 0.000 1.021 44 S CA 1.456 59.656 58.200 0.000 0.000 0.974 44 S CB -0.225 62.975 63.200 0.000 0.000 0.800 44 S HN 0.652 nan 8.310 nan 0.000 0.484 45 R N 1.814 122.314 120.500 0.000 0.000 2.061 45 R HA 0.047 4.392 4.340 0.008 0.000 0.230 45 R C 1.974 178.275 176.300 0.001 0.000 1.140 45 R CA 1.669 57.769 56.100 0.000 0.000 0.940 45 R CB -0.435 29.866 30.300 0.000 0.000 0.839 45 R HN 0.185 nan 8.270 nan 0.000 0.429 46 K N 0.115 120.515 120.400 0.000 0.000 2.127 46 K HA -0.248 4.077 4.320 0.008 0.000 0.212 46 K C 1.988 178.589 176.600 0.001 0.000 1.050 46 K CA 1.958 58.245 56.287 0.001 0.000 0.929 46 K CB -0.509 31.992 32.500 0.001 0.000 0.715 46 K HN 0.170 nan 8.250 nan 0.000 0.457 47 L N 1.284 122.508 121.223 0.001 0.000 1.994 47 L HA -0.235 4.110 4.340 0.008 0.000 0.208 47 L C 2.498 179.369 176.870 0.001 0.000 1.071 47 L CA 1.746 56.586 54.840 0.001 0.000 0.745 47 L CB -0.443 41.617 42.059 0.001 0.000 0.892 47 L HN 0.203 nan 8.230 nan 0.000 0.431 48 Q N -0.776 119.024 119.800 0.001 0.000 2.181 48 Q HA -0.206 4.139 4.340 0.008 0.000 0.205 48 Q C 2.137 178.137 176.000 0.001 0.000 0.980 48 Q CA 1.871 57.675 55.803 0.001 0.000 0.862 48 Q CB -0.114 28.625 28.738 0.001 0.000 0.905 48 Q HN 0.656 nan 8.270 nan 0.000 0.429 49 L N -0.188 121.035 121.223 0.001 0.000 2.049 49 L HA -0.133 4.212 4.340 0.008 0.000 0.203 49 L C 2.427 179.298 176.870 0.001 0.000 1.074 49 L CA 1.041 55.882 54.840 0.001 0.000 0.749 49 L CB -0.371 41.688 42.059 0.001 0.000 0.907 49 L HN 0.093 nan 8.230 nan 0.000 0.439 50 K N -0.506 119.895 120.400 0.001 0.000 2.044 50 K HA -0.213 4.112 4.320 0.008 0.000 0.210 50 K C 2.080 178.681 176.600 0.001 0.000 1.049 50 K CA 1.972 58.260 56.287 0.001 0.000 0.927 50 K CB -0.374 32.127 32.500 0.001 0.000 0.713 50 K HN 0.137 nan 8.250 nan 0.000 0.443 51 T N 0.676 115.231 114.554 0.001 0.000 3.007 51 T HA -0.011 4.344 4.350 0.008 0.000 0.270 51 T C 1.481 176.181 174.700 0.001 0.000 1.107 51 T CA 0.743 62.843 62.100 0.001 0.000 1.118 51 T CB 0.050 68.919 68.868 0.001 0.000 0.889 51 T HN 0.101 nan 8.240 nan 0.000 0.506 52 L N -0.466 120.758 121.223 0.001 0.000 2.388 52 L HA 0.272 4.617 4.340 0.008 0.000 0.209 52 L C 2.278 179.149 176.870 0.001 0.000 1.061 52 L CA 0.233 55.074 54.840 0.001 0.000 0.834 52 L CB -0.178 41.882 42.059 0.001 0.000 1.029 52 L HN 0.206 nan 8.230 nan 0.000 0.473 53 L N -0.134 121.089 121.223 0.001 0.000 2.079 53 L HA -0.238 4.107 4.340 0.008 0.000 0.210 53 L C 2.461 179.331 176.870 0.001 0.000 1.081 53 L CA 1.355 56.196 54.840 0.001 0.000 0.752 53 L CB -0.574 41.486 42.059 0.001 0.000 0.896 53 L HN 0.321 nan 8.230 nan 0.000 0.433 54 L N -0.714 120.509 121.223 0.001 0.000 2.007 54 L HA -0.209 4.136 4.340 0.008 0.000 0.205 54 L C 2.644 179.515 176.870 0.001 0.000 1.073 54 L CA 1.212 56.053 54.840 0.001 0.000 0.744 54 L CB -0.624 41.435 42.059 0.002 0.000 0.898 54 L HN 0.308 nan 8.230 nan 0.000 0.435 55 Q N 0.294 120.095 119.800 0.001 0.000 2.197 55 Q HA -0.267 4.078 4.340 0.008 0.000 0.211 55 Q C 2.133 178.133 176.000 0.001 0.000 0.993 55 Q CA 1.969 57.773 55.803 0.001 0.000 0.883 55 Q CB -0.097 28.641 28.738 0.001 0.000 0.916 55 Q HN 0.505 nan 8.270 nan 0.000 0.418 56 I N -0.528 120.043 120.570 0.001 0.000 2.162 56 I HA -0.223 3.952 4.170 0.008 0.000 0.238 56 I C 2.407 178.524 176.117 0.000 0.000 1.076 56 I CA 0.773 62.074 61.300 0.000 0.000 1.353 56 I CB -0.558 37.443 38.000 0.000 0.000 1.063 56 I HN 0.242 nan 8.210 nan 0.000 0.408 57 A N 0.974 123.795 122.820 0.001 0.000 1.884 57 A HA -0.308 4.017 4.320 0.008 0.000 0.219 57 A C 2.369 179.953 177.584 0.000 0.000 1.197 57 A CA 2.087 54.125 52.037 0.000 0.000 0.637 57 A CB -0.642 18.358 19.000 0.001 0.000 0.827 57 A HN 0.249 nan 8.150 nan 0.000 0.450 58 K N -0.111 120.289 120.400 0.000 0.000 2.044 58 K HA -0.242 4.082 4.320 0.008 0.000 0.210 58 K C 2.252 178.852 176.600 0.000 0.000 1.049 58 K CA 2.324 58.611 56.287 0.000 0.000 0.927 58 K CB -0.572 31.928 32.500 0.001 0.000 0.713 58 K HN 0.740 nan 8.250 nan 0.000 0.443 59 Q N 0.354 120.154 119.800 0.000 0.000 2.084 59 Q HA -0.152 4.193 4.340 0.008 0.000 0.202 59 Q C 1.867 177.867 176.000 -0.000 0.000 0.978 59 Q CA 1.651 57.454 55.803 0.000 0.000 0.844 59 Q CB -0.083 28.655 28.738 0.000 0.000 0.898 59 Q HN 0.408 nan 8.270 nan 0.000 0.426 60 E N -0.223 119.977 120.200 -0.000 0.000 2.347 60 E HA -0.154 4.200 4.350 0.008 0.000 0.196 60 E C 1.828 178.428 176.600 -0.000 0.000 1.008 60 E CA 0.290 56.690 56.400 -0.000 0.000 0.852 60 E CB 0.146 29.846 29.700 -0.000 0.000 0.783 60 E HN 0.317 nan 8.360 nan 0.000 0.505 61 L N 1.185 122.407 121.223 -0.000 0.000 2.049 61 L HA -0.077 4.268 4.340 0.008 0.000 0.203 61 L C 1.752 178.621 176.870 -0.001 0.000 1.074 61 L CA 1.729 56.568 54.840 -0.001 0.000 0.749 61 L CB -0.300 41.759 42.059 -0.000 0.000 0.907 61 L HN 0.027 nan 8.230 nan 0.000 0.439 62 E N -0.561 119.639 120.200 -0.001 0.000 2.147 62 E HA -0.315 4.040 4.350 0.008 0.000 0.199 62 E C 2.309 178.908 176.600 -0.001 0.000 1.005 62 E CA 1.533 57.933 56.400 -0.001 0.000 0.810 62 E CB -0.245 29.455 29.700 -0.000 0.000 0.736 62 E HN 0.407 nan 8.360 nan 0.000 0.460 63 R N 0.917 121.416 120.500 -0.001 0.000 2.066 63 R HA -0.147 4.198 4.340 0.008 0.000 0.232 63 R C 2.354 178.653 176.300 -0.001 0.000 1.131 63 R CA 1.392 57.492 56.100 -0.001 0.000 0.955 63 R CB -0.077 30.222 30.300 -0.001 0.000 0.851 63 R HN 0.158 nan 8.270 nan 0.000 0.432 64 E N -0.142 120.058 120.200 -0.001 0.000 2.209 64 E HA -0.209 4.146 4.350 0.008 0.000 0.196 64 E C 1.508 178.107 176.600 -0.001 0.000 0.993 64 E CA 1.187 57.586 56.400 -0.001 0.000 0.819 64 E CB 0.026 29.726 29.700 -0.001 0.000 0.745 64 E HN 0.446 nan 8.360 nan 0.000 0.477 65 A N 0.921 123.740 122.820 -0.001 0.000 1.855 65 A HA -0.139 4.186 4.320 0.008 0.000 0.213 65 A C 2.016 179.600 177.584 -0.001 0.000 1.195 65 A CA 1.365 53.401 52.037 -0.001 0.000 0.610 65 A CB -0.434 18.565 19.000 -0.001 0.000 0.837 65 A HN 0.232 nan 8.150 nan 0.000 0.444 66 E N -0.062 120.137 120.200 -0.001 0.000 2.265 66 E HA -0.181 4.174 4.350 0.008 0.000 0.196 66 E C 1.783 178.382 176.600 -0.001 0.000 0.996 66 E CA 1.391 57.791 56.400 -0.001 0.000 0.832 66 E CB -0.106 29.594 29.700 -0.001 0.000 0.756 66 E HN 0.583 nan 8.360 nan 0.000 0.491 67 E N 0.031 120.231 120.200 -0.001 0.000 2.152 67 E HA -0.078 4.277 4.350 0.008 0.000 0.192 67 E C 1.952 178.551 176.600 -0.001 0.000 0.983 67 E CA 0.894 57.293 56.400 -0.001 0.000 0.818 67 E CB -0.051 29.649 29.700 -0.001 0.000 0.758 67 E HN 0.166 nan 8.360 nan 0.000 0.467 68 R N 0.057 120.556 120.500 -0.002 0.000 2.057 68 R HA -0.016 4.329 4.340 0.008 0.000 0.229 68 R C 2.272 178.571 176.300 -0.002 0.000 1.136 68 R CA 1.335 57.434 56.100 -0.002 0.000 0.952 68 R CB -0.116 30.182 30.300 -0.002 0.000 0.848 68 R HN 0.050 nan 8.270 nan 0.000 0.430 69 R N -0.648 119.851 120.500 -0.001 0.000 2.154 69 R HA -0.155 4.190 4.340 0.008 0.000 0.248 69 R C 2.176 178.475 176.300 -0.001 0.000 1.155 69 R CA 1.489 57.588 56.100 -0.001 0.000 0.979 69 R CB -0.443 29.856 30.300 -0.001 0.000 0.869 69 R HN 0.424 nan 8.270 nan 0.000 0.452 70 G N 0.159 108.958 108.800 -0.001 0.000 2.453 70 G HA2 -0.242 3.723 3.960 0.008 0.000 0.215 70 G HA3 -0.242 3.723 3.960 0.008 0.000 0.215 70 G C 1.185 176.084 174.900 -0.001 0.000 1.147 70 G CA 0.309 45.408 45.100 -0.001 0.000 0.802 70 G HN 0.408 nan 8.290 nan 0.000 0.535 71 E N 0.202 120.401 120.200 -0.001 0.000 2.427 71 E HA 0.010 4.365 4.350 0.008 0.000 0.196 71 E C 2.138 178.737 176.600 -0.002 0.000 1.028 71 E CA 0.644 57.043 56.400 -0.002 0.000 0.864 71 E CB -0.056 29.643 29.700 -0.002 0.000 0.813 71 E HN 0.454 nan 8.360 nan 0.000 0.514 72 K N -0.165 120.234 120.400 -0.002 0.000 2.021 72 K HA -0.034 4.291 4.320 0.008 0.000 0.205 72 K C 2.100 178.699 176.600 -0.002 0.000 1.047 72 K CA 1.165 57.451 56.287 -0.002 0.000 0.943 72 K CB -0.370 32.129 32.500 -0.002 0.000 0.725 72 K HN 0.187 nan 8.250 nan 0.000 0.439 73 G N 1.303 110.102 108.800 -0.001 0.000 2.491 73 G HA2 -0.279 3.686 3.960 0.008 0.000 0.218 73 G HA3 -0.279 3.686 3.960 0.008 0.000 0.218 73 G C 1.503 176.403 174.900 -0.001 0.000 1.180 73 G CA 0.741 45.840 45.100 -0.001 0.000 0.774 73 G HN 0.284 nan 8.290 nan 0.000 0.562 74 R N 0.385 120.884 120.500 -0.001 0.000 2.152 74 R HA 0.035 4.380 4.340 0.008 0.000 0.232 74 R C 2.850 179.149 176.300 -0.001 0.000 1.117 74 R CA 0.988 57.087 56.100 -0.001 0.000 0.981 74 R CB -0.220 30.079 30.300 -0.001 0.000 0.870 74 R HN 0.395 nan 8.270 nan 0.000 0.451 75 A N 0.502 123.321 122.820 -0.001 0.000 2.021 75 A HA 0.032 4.357 4.320 0.008 0.000 0.216 75 A C 2.000 179.583 177.584 -0.002 0.000 1.163 75 A CA 0.507 52.542 52.037 -0.002 0.000 0.676 75 A CB -0.064 18.935 19.000 -0.002 0.000 0.818 75 A HN 0.144 nan 8.150 nan 0.000 0.453 76 L N -1.080 120.141 121.223 -0.002 0.000 2.240 76 L HA -0.017 4.328 4.340 0.008 0.000 0.211 76 L C 2.541 179.410 176.870 -0.002 0.000 1.106 76 L CA 1.052 55.891 54.840 -0.002 0.000 0.793 76 L CB -0.172 41.885 42.059 -0.002 0.000 0.927 76 L HN 0.374 nan 8.230 nan 0.000 0.446 77 S N -1.164 114.535 115.700 -0.002 0.000 2.515 77 S HA -0.091 4.384 4.470 0.008 0.000 0.231 77 S C 1.811 176.410 174.600 -0.002 0.000 0.987 77 S CA 1.157 59.356 58.200 -0.002 0.000 0.936 77 S CB -0.067 63.132 63.200 -0.001 0.000 0.766 77 S HN 0.393 nan 8.310 nan 0.000 0.528 78 T N 0.322 114.875 114.554 -0.002 0.000 3.021 78 T HA 0.145 4.500 4.350 0.008 0.000 0.245 78 T C 1.852 176.551 174.700 -0.002 0.000 1.028 78 T CA 0.534 62.633 62.100 -0.002 0.000 1.139 78 T CB 0.018 68.885 68.868 -0.001 0.000 0.884 78 T HN 0.233 nan 8.240 nan 0.000 0.457 79 R N 1.887 122.385 120.500 -0.002 0.000 2.064 79 R HA 0.342 4.687 4.340 0.008 0.000 0.221 79 R C 1.331 177.629 176.300 -0.003 0.000 1.136 79 R CA 0.968 57.067 56.100 -0.002 0.000 0.980 79 R CB -0.405 29.894 30.300 -0.002 0.000 0.876 79 R HN 0.206 nan 8.270 nan 0.000 0.437 80 A N 2.297 125.115 122.820 -0.003 0.000 3.197 80 A HA 0.192 4.517 4.320 0.008 0.000 0.263 80 A C -0.479 177.104 177.584 -0.003 0.000 1.524 80 A CA -0.436 51.599 52.037 -0.004 0.000 1.176 80 A CB -0.553 18.445 19.000 -0.004 0.000 1.096 80 A HN 0.403 nan 8.150 nan 0.000 0.655 81 Q N 1.590 121.388 119.800 -0.003 0.000 2.379 81 Q HA 0.001 4.346 4.340 0.008 0.000 0.320 81 Q C -1.860 174.139 176.000 -0.002 0.000 1.153 81 Q CA -0.254 55.547 55.803 -0.002 0.000 0.993 81 Q CB 0.161 28.897 28.738 -0.002 0.000 1.265 81 Q HN 0.493 nan 8.270 nan 0.000 0.423 82 P HA 0.095 nan 4.420 nan 0.000 0.275 82 P C -0.971 176.328 177.300 -0.002 0.000 1.228 82 P CA -0.364 62.734 63.100 -0.002 0.000 0.786 82 P CB 0.574 32.273 31.700 -0.001 0.000 0.927 83 L N 2.872 124.094 121.223 -0.002 0.000 2.272 83 L HA 0.262 4.607 4.340 0.008 0.000 0.289 83 L C 0.177 177.046 176.870 -0.002 0.000 1.032 83 L CA 0.001 54.839 54.840 -0.003 0.000 0.810 83 L CB 0.473 42.530 42.059 -0.004 0.000 1.205 83 L HN 0.323 nan 8.230 nan 0.000 0.422 84 E N 5.544 125.743 120.200 -0.002 0.000 2.400 84 E HA 0.136 4.491 4.350 0.008 0.000 0.232 84 E C 0.459 177.059 176.600 -0.000 0.000 0.988 84 E CA -0.205 56.195 56.400 0.000 0.000 0.823 84 E CB 0.803 30.503 29.700 0.001 0.000 1.246 84 E HN 0.527 nan 8.360 nan 0.000 0.441 85 L N 1.492 122.716 121.223 0.000 0.000 2.179 85 L HA -0.069 4.276 4.340 0.008 0.000 0.208 85 L C 2.375 179.249 176.870 0.005 0.000 1.096 85 L CA 1.347 56.187 54.840 0.000 0.000 0.779 85 L CB -0.543 41.516 42.059 0.000 0.000 0.922 85 L HN 0.570 nan 8.230 nan 0.000 0.443 86 A N 0.270 123.094 122.820 0.006 0.000 1.997 86 A HA -0.345 3.980 4.320 0.008 0.000 0.226 86 A C 2.301 179.891 177.584 0.011 0.000 1.327 86 A CA 2.453 54.495 52.037 0.009 0.000 0.693 86 A CB -1.484 17.520 19.000 0.007 0.000 0.832 86 A HN 0.478 nan 8.150 nan 0.000 0.497 87 G N -2.061 106.745 108.800 0.009 0.000 2.887 87 G HA2 0.399 4.364 3.960 0.008 0.000 0.211 87 G HA3 0.399 4.364 3.960 0.008 0.000 0.211 87 G C 0.359 175.267 174.900 0.014 0.000 1.152 87 G CA -0.057 45.050 45.100 0.011 0.000 0.769 87 G HN 0.336 nan 8.290 nan 0.000 0.541 88 L N 1.252 122.481 121.223 0.011 0.000 2.461 88 L HA 0.508 4.853 4.340 0.008 0.000 0.272 88 L C 1.337 178.223 176.870 0.026 0.000 1.197 88 L CA 0.337 55.184 54.840 0.011 0.000 0.836 88 L CB 0.739 42.796 42.059 -0.004 0.000 1.105 88 L HN 0.077 nan 8.230 nan 0.000 0.477 89 G N 0.563 109.385 108.800 0.036 0.000 2.630 89 G HA2 0.184 4.149 3.960 0.008 0.000 0.223 89 G HA3 0.184 4.149 3.960 0.008 0.000 0.223 89 G C 0.355 175.320 174.900 0.108 0.000 1.434 89 G CA -0.132 45.014 45.100 0.077 0.000 1.057 89 G HN 0.499 nan 8.290 nan 0.000 0.570 90 F N 0.967 120.917 119.950 0.000 0.000 2.104 90 F HA 0.219 4.752 4.527 0.010 0.000 0.288 90 F C 2.800 178.599 175.800 -0.000 0.000 1.107 90 F CA 1.743 59.743 58.000 -0.000 0.000 1.208 90 F CB -0.421 38.578 39.000 -0.001 0.000 1.033 90 F HN 0.306 nan 8.300 nan 0.000 0.478 91 A N 0.144 123.019 122.820 0.092 0.000 2.076 91 A HA -0.156 4.169 4.320 0.008 0.000 0.220 91 A C 2.037 179.573 177.584 -0.079 0.000 1.160 91 A CA 1.751 53.775 52.037 -0.023 0.000 0.653 91 A CB -0.650 18.389 19.000 0.065 0.000 0.801 91 A HN 0.512 nan 8.150 nan 0.000 0.455 92 E N 0.173 120.345 120.200 -0.046 0.000 2.016 92 E HA -0.093 4.262 4.350 0.008 0.000 0.190 92 E C 2.062 178.610 176.600 -0.088 0.000 0.985 92 E CA 0.860 57.233 56.400 -0.045 0.000 0.802 92 E CB -0.705 28.988 29.700 -0.011 0.000 0.762 92 E HN 0.636 nan 8.360 nan 0.000 0.448 93 L N 0.921 122.074 121.223 -0.117 0.000 2.127 93 L HA -0.232 4.113 4.340 0.008 0.000 0.211 93 L C 2.830 179.576 176.870 -0.206 0.000 1.089 93 L CA 1.295 56.051 54.840 -0.141 0.000 0.757 93 L CB -0.241 41.741 42.059 -0.129 0.000 0.899 93 L HN 0.197 nan 8.230 nan 0.000 0.434 94 Q N -0.364 119.234 119.800 -0.338 0.000 1.984 94 Q HA -0.233 4.112 4.340 0.008 0.000 0.196 94 Q C 1.914 177.807 176.000 -0.177 0.000 0.975 94 Q CA 1.559 57.165 55.803 -0.329 0.000 0.827 94 Q CB -0.024 28.413 28.738 -0.502 0.000 0.894 94 Q HN 0.297 nan 8.270 nan 0.000 0.438 95 D N 0.487 120.800 120.400 -0.146 0.000 2.203 95 D HA -0.214 4.431 4.640 0.008 0.000 0.199 95 D C 1.817 178.082 176.300 -0.059 0.000 0.997 95 D CA 0.899 54.850 54.000 -0.081 0.000 0.863 95 D CB -0.133 40.632 40.800 -0.059 0.000 0.928 95 D HN 0.331 nan 8.370 nan 0.000 0.458 96 L N -0.398 120.786 121.223 -0.065 0.000 2.095 96 L HA -0.006 4.339 4.340 0.008 0.000 0.204 96 L C 2.323 179.173 176.870 -0.032 0.000 1.080 96 L CA 1.310 56.126 54.840 -0.041 0.000 0.759 96 L CB -0.380 41.656 42.059 -0.039 0.000 0.914 96 L HN 0.005 nan 8.230 nan 0.000 0.439 97 A N 0.334 123.123 122.820 -0.052 0.000 1.940 97 A HA -0.243 4.082 4.320 0.008 0.000 0.219 97 A C 2.278 179.863 177.584 0.002 0.000 1.176 97 A CA 1.792 53.811 52.037 -0.029 0.000 0.631 97 A CB -0.531 18.435 19.000 -0.057 0.000 0.814 97 A HN 0.502 nan 8.150 nan 0.000 0.446 98 R N -1.116 119.369 120.500 -0.025 0.000 2.073 98 R HA -0.114 4.231 4.340 0.008 0.000 0.229 98 R C 2.549 178.870 176.300 0.035 0.000 1.120 98 R CA 1.397 57.494 56.100 -0.006 0.000 0.967 98 R CB -0.322 29.955 30.300 -0.039 0.000 0.862 98 R HN 0.771 nan 8.270 nan 0.000 0.436 99 Q N 0.964 120.771 119.800 0.012 0.000 2.030 99 Q HA -0.193 4.152 4.340 0.008 0.000 0.204 99 Q C 2.108 178.124 176.000 0.027 0.000 0.986 99 Q CA 1.607 57.419 55.803 0.015 0.000 0.843 99 Q CB -0.068 28.670 28.738 -0.001 0.000 0.904 99 Q HN 0.322 nan 8.270 nan 0.000 0.420 100 L N -0.086 121.152 121.223 0.025 0.000 1.989 100 L HA -0.269 4.075 4.340 0.008 0.000 0.211 100 L C 2.842 179.730 176.870 0.030 0.000 1.071 100 L CA 1.737 56.589 54.840 0.020 0.000 0.749 100 L CB -1.293 40.775 42.059 0.014 0.000 0.890 100 L HN 0.518 nan 8.230 nan 0.000 0.431 101 H N 0.700 119.757 119.070 -0.021 0.000 2.394 101 H HA -0.215 4.348 4.556 0.012 0.000 0.297 101 H C 2.044 177.363 175.328 -0.016 0.000 1.113 101 H CA 1.900 57.937 56.048 -0.018 0.000 1.277 101 H CB 0.276 30.026 29.762 -0.021 0.000 1.370 101 H HN 0.353 nan 8.280 nan 0.000 0.506 102 A N 1.075 123.972 122.820 0.128 0.000 1.930 102 A HA -0.127 4.198 4.320 0.008 0.000 0.217 102 A C 2.673 180.253 177.584 -0.006 0.000 1.175 102 A CA 1.318 53.402 52.037 0.078 0.000 0.627 102 A CB -0.569 18.475 19.000 0.073 0.000 0.815 102 A HN 0.433 nan 8.150 nan 0.000 0.443 103 R N -0.449 120.042 120.500 -0.015 0.000 2.062 103 R HA -0.063 4.281 4.340 0.008 0.000 0.229 103 R C 1.967 178.236 176.300 -0.051 0.000 1.128 103 R CA 1.460 57.545 56.100 -0.025 0.000 0.960 103 R CB -0.477 29.814 30.300 -0.016 0.000 0.855 103 R HN 0.254 nan 8.270 nan 0.000 0.432 104 V N 1.996 121.860 119.914 -0.083 0.000 2.311 104 V HA -0.373 3.752 4.120 0.008 0.000 0.256 104 V C 1.777 177.811 176.094 -0.099 0.000 1.077 104 V CA 2.314 64.552 62.300 -0.103 0.000 1.067 104 V CB -0.472 31.251 31.823 -0.167 0.000 0.659 104 V HN 0.454 nan 8.190 nan 0.000 0.451 105 D N -0.862 119.467 120.400 -0.118 0.000 2.123 105 D HA -0.151 4.494 4.640 0.008 0.000 0.200 105 D C 2.206 178.480 176.300 -0.043 0.000 0.976 105 D CA 1.402 55.352 54.000 -0.084 0.000 0.831 105 D CB -0.140 40.611 40.800 -0.082 0.000 0.974 105 D HN 0.479 nan 8.370 nan 0.000 0.469 106 K N 1.027 121.409 120.400 -0.030 0.000 2.032 106 K HA -0.135 4.190 4.320 0.008 0.000 0.209 106 K C 2.068 178.665 176.600 -0.005 0.000 1.048 106 K CA 1.014 57.294 56.287 -0.011 0.000 0.927 106 K CB -0.026 32.470 32.500 -0.007 0.000 0.712 106 K HN -0.093 nan 8.250 nan 0.000 0.441 107 V N 1.494 121.401 119.914 -0.012 0.000 2.358 107 V HA -0.210 3.915 4.120 0.008 0.000 0.246 107 V C 1.929 178.026 176.094 0.004 0.000 1.047 107 V CA 2.202 64.499 62.300 -0.004 0.000 1.035 107 V CB -0.552 31.265 31.823 -0.011 0.000 0.658 107 V HN 0.468 nan 8.190 nan 0.000 0.452 108 D N -0.310 120.085 120.400 -0.009 0.000 2.265 108 D HA -0.217 4.428 4.640 0.008 0.000 0.208 108 D C 2.189 178.509 176.300 0.033 0.000 0.977 108 D CA 1.335 55.336 54.000 0.000 0.000 0.871 108 D CB 0.017 40.800 40.800 -0.029 0.000 0.925 108 D HN 0.566 nan 8.370 nan 0.000 0.485 109 E N -0.145 120.074 120.200 0.032 0.000 2.076 109 E HA -0.141 4.214 4.350 0.008 0.000 0.190 109 E C 1.794 178.457 176.600 0.104 0.000 0.979 109 E CA 0.546 56.992 56.400 0.076 0.000 0.807 109 E CB 0.090 29.818 29.700 0.047 0.000 0.761 109 E HN 0.357 nan 8.360 nan 0.000 0.454 110 E N 0.658 120.892 120.200 0.056 0.000 2.049 110 E HA -0.237 4.118 4.350 0.008 0.000 0.198 110 E C 2.271 178.900 176.600 0.047 0.000 1.007 110 E CA 1.090 57.514 56.400 0.041 0.000 0.809 110 E CB -0.211 29.501 29.700 0.021 0.000 0.749 110 E HN 0.104 nan 8.360 nan 0.000 0.450 111 R N 0.131 120.662 120.500 0.053 0.000 2.139 111 R HA -0.220 4.125 4.340 0.008 0.000 0.243 111 R C 2.229 178.582 176.300 0.089 0.000 1.145 111 R CA 1.401 57.533 56.100 0.053 0.000 0.976 111 R CB -0.262 30.067 30.300 0.048 0.000 0.866 111 R HN 0.286 nan 8.270 nan 0.000 0.449 112 Y N 1.690 121.983 120.300 -0.011 0.000 2.220 112 Y HA -0.143 4.402 4.550 -0.008 0.000 0.291 112 Y C 1.773 177.668 175.900 -0.008 0.000 1.129 112 Y CA 1.564 59.658 58.100 -0.010 0.000 1.161 112 Y CB -0.257 38.196 38.460 -0.010 0.000 0.997 112 Y HN 0.073 nan 8.280 nan 0.000 0.522 113 D N 0.551 120.908 120.400 -0.071 0.000 2.092 113 D HA -0.248 4.397 4.640 0.008 0.000 0.193 113 D C 2.376 178.588 176.300 -0.148 0.000 0.994 113 D CA 1.880 55.786 54.000 -0.157 0.000 0.828 113 D CB -0.548 40.228 40.800 -0.040 0.000 0.963 113 D HN 0.522 nan 8.370 nan 0.000 0.450 114 I N 1.011 121.534 120.570 -0.078 0.000 2.113 114 I HA -0.265 3.910 4.170 0.008 0.000 0.238 114 I C 2.391 178.455 176.117 -0.088 0.000 1.070 114 I CA 1.540 62.801 61.300 -0.065 0.000 1.332 114 I CB -0.120 37.861 38.000 -0.033 0.000 1.044 114 I HN -0.040 nan 8.210 nan 0.000 0.402 115 E N 0.971 121.122 120.200 -0.082 0.000 2.136 115 E HA -0.337 4.018 4.350 0.008 0.000 0.202 115 E C 2.073 178.585 176.600 -0.146 0.000 1.019 115 E CA 1.707 58.060 56.400 -0.079 0.000 0.819 115 E CB -0.209 29.473 29.700 -0.031 0.000 0.739 115 E HN 0.681 nan 8.360 nan 0.000 0.458 116 A N 1.371 124.024 122.820 -0.278 0.000 1.859 116 A HA -0.278 4.047 4.320 0.008 0.000 0.217 116 A C 2.094 179.576 177.584 -0.171 0.000 1.198 116 A CA 2.270 54.111 52.037 -0.327 0.000 0.629 116 A CB -0.531 18.191 19.000 -0.464 0.000 0.830 116 A HN 0.243 nan 8.150 nan 0.000 0.446 117 K N -0.644 119.676 120.400 -0.133 0.000 2.026 117 K HA -0.048 4.277 4.320 0.008 0.000 0.208 117 K C 1.788 178.350 176.600 -0.062 0.000 1.048 117 K CA 1.350 57.587 56.287 -0.084 0.000 0.929 117 K CB -0.464 31.996 32.500 -0.067 0.000 0.713 117 K HN 0.284 nan 8.250 nan 0.000 0.439 118 V N 1.535 121.414 119.914 -0.059 0.000 2.688 118 V HA -0.245 3.880 4.120 0.008 0.000 0.256 118 V C 2.075 178.145 176.094 -0.040 0.000 1.084 118 V CA 1.918 64.193 62.300 -0.041 0.000 1.103 118 V CB -0.655 31.147 31.823 -0.035 0.000 0.688 118 V HN 0.418 nan 8.190 nan 0.000 0.480 119 T N -0.659 113.864 114.554 -0.052 0.000 2.770 119 T HA -0.090 4.265 4.350 0.008 0.000 0.258 119 T C 1.991 176.668 174.700 -0.039 0.000 1.039 119 T CA 0.857 62.931 62.100 -0.043 0.000 1.143 119 T CB -0.154 68.682 68.868 -0.053 0.000 0.866 119 T HN 0.362 nan 8.240 nan 0.000 0.428 120 K N 1.815 122.188 120.400 -0.047 0.000 2.160 120 K HA -0.063 4.262 4.320 0.008 0.000 0.206 120 K C 1.918 178.501 176.600 -0.029 0.000 1.047 120 K CA 0.989 57.253 56.287 -0.037 0.000 0.930 120 K CB -0.434 32.041 32.500 -0.042 0.000 0.720 120 K HN 0.288 nan 8.250 nan 0.000 0.450 121 N N 1.122 119.805 118.700 -0.029 0.000 2.216 121 N HA -0.015 4.730 4.740 0.008 0.000 0.183 121 N C 1.968 177.466 175.510 -0.020 0.000 1.017 121 N CA 0.650 53.686 53.050 -0.023 0.000 0.861 121 N CB -0.180 38.294 38.487 -0.022 0.000 0.986 121 N HN 0.199 nan 8.380 nan 0.000 0.428 122 I N 0.841 121.398 120.570 -0.021 0.000 2.264 122 I HA -0.268 3.907 4.170 0.008 0.000 0.248 122 I C 1.856 177.961 176.117 -0.019 0.000 1.111 122 I CA 1.072 62.360 61.300 -0.020 0.000 1.382 122 I CB -0.557 37.431 38.000 -0.019 0.000 1.060 122 I HN 0.126 nan 8.210 nan 0.000 0.418 123 T N -0.092 114.450 114.554 -0.019 0.000 2.639 123 T HA -0.210 4.145 4.350 0.008 0.000 0.261 123 T C 1.728 176.419 174.700 -0.015 0.000 1.053 123 T CA 1.634 63.723 62.100 -0.017 0.000 1.158 123 T CB -0.268 68.590 68.868 -0.017 0.000 0.863 123 T HN 0.270 nan 8.240 nan 0.000 0.413 124 E N 1.282 121.473 120.200 -0.014 0.000 2.055 124 E HA -0.184 4.171 4.350 0.008 0.000 0.209 124 E C 2.007 178.602 176.600 -0.009 0.000 1.036 124 E CA 1.649 58.042 56.400 -0.011 0.000 0.849 124 E CB -0.755 28.938 29.700 -0.012 0.000 0.767 124 E HN 0.543 nan 8.360 nan 0.000 0.461 125 I N 0.180 120.743 120.570 -0.011 0.000 2.194 125 I HA -0.324 3.851 4.170 0.008 0.000 0.246 125 I C 2.347 178.458 176.117 -0.011 0.000 1.093 125 I CA 1.352 62.647 61.300 -0.009 0.000 1.355 125 I CB -0.500 37.493 38.000 -0.011 0.000 1.046 125 I HN 0.238 nan 8.210 nan 0.000 0.413 126 A N -0.229 122.581 122.820 -0.017 0.000 2.119 126 A HA -0.204 4.121 4.320 0.008 0.000 0.217 126 A C 1.916 179.487 177.584 -0.021 0.000 1.153 126 A CA 1.659 53.681 52.037 -0.025 0.000 0.692 126 A CB -0.400 18.581 19.000 -0.030 0.000 0.799 126 A HN 0.440 nan 8.150 nan 0.000 0.458 127 D N 0.213 120.606 120.400 -0.011 0.000 2.146 127 D HA -0.055 4.590 4.640 0.008 0.000 0.209 127 D C 1.878 178.182 176.300 0.006 0.000 0.973 127 D CA 1.072 55.069 54.000 -0.004 0.000 0.860 127 D CB -0.306 40.492 40.800 -0.003 0.000 1.015 127 D HN 0.341 nan 8.370 nan 0.000 0.465 128 L N 0.280 121.507 121.223 0.007 0.000 2.042 128 L HA -0.166 4.179 4.340 0.008 0.000 0.210 128 L C 2.596 179.482 176.870 0.026 0.000 1.076 128 L CA 1.501 56.351 54.840 0.016 0.000 0.749 128 L CB -0.883 41.183 42.059 0.012 0.000 0.893 128 L HN 0.081 nan 8.230 nan 0.000 0.432 129 T N -1.080 113.484 114.554 0.016 0.000 2.760 129 T HA -0.308 4.047 4.350 0.008 0.000 0.269 129 T C 1.798 176.526 174.700 0.047 0.000 1.047 129 T CA 1.777 63.890 62.100 0.023 0.000 1.139 129 T CB -0.154 68.709 68.868 -0.007 0.000 0.855 129 T HN 0.276 nan 8.240 nan 0.000 0.471 130 Q N 1.223 121.042 119.800 0.032 0.000 1.994 130 Q HA 0.025 4.370 4.340 0.008 0.000 0.198 130 Q C 2.217 178.294 176.000 0.129 0.000 0.976 130 Q CA 1.622 57.464 55.803 0.065 0.000 0.828 130 Q CB -0.235 28.519 28.738 0.027 0.000 0.894 130 Q HN 0.351 nan 8.270 nan 0.000 0.432 131 K N 0.037 120.484 120.400 0.079 0.000 2.059 131 K HA -0.204 4.121 4.320 0.008 0.000 0.212 131 K C 2.152 178.800 176.600 0.080 0.000 1.050 131 K CA 1.857 58.185 56.287 0.069 0.000 0.927 131 K CB -0.461 32.063 32.500 0.041 0.000 0.714 131 K HN 0.312 nan 8.250 nan 0.000 0.447 132 I N 0.132 120.753 120.570 0.084 0.000 2.127 132 I HA -0.310 3.865 4.170 0.008 0.000 0.241 132 I C 2.299 178.478 176.117 0.102 0.000 1.075 132 I CA 1.287 62.633 61.300 0.076 0.000 1.334 132 I CB -0.371 37.674 38.000 0.075 0.000 1.040 132 I HN 0.092 nan 8.210 nan 0.000 0.405 133 F N 2.147 122.096 119.950 -0.002 0.000 2.147 133 F HA -0.336 4.197 4.527 0.011 0.000 0.301 133 F C 2.083 177.882 175.800 -0.002 0.000 1.084 133 F CA 2.032 60.031 58.000 -0.002 0.000 1.268 133 F CB -0.376 38.623 39.000 -0.002 0.000 1.009 133 F HN 0.137 nan 8.300 nan 0.000 0.486 134 D N 0.040 120.494 120.400 0.090 0.000 2.144 134 D HA -0.125 4.520 4.640 0.008 0.000 0.200 134 D C 2.462 178.720 176.300 -0.070 0.000 0.978 134 D CA 1.136 55.133 54.000 -0.004 0.000 0.833 134 D CB -0.305 40.531 40.800 0.059 0.000 0.961 134 D HN 0.323 nan 8.370 nan 0.000 0.470 135 L N 0.182 121.379 121.223 -0.044 0.000 2.072 135 L HA -0.059 4.286 4.340 0.008 0.000 0.205 135 L C 1.574 178.392 176.870 -0.086 0.000 1.079 135 L CA 0.726 55.536 54.840 -0.049 0.000 0.752 135 L CB -0.179 41.867 42.059 -0.022 0.000 0.906 135 L HN -0.037 nan 8.230 nan 0.000 0.436 148 R N 1.352 121.854 120.500 0.002 0.000 2.572 148 R HA 0.830 5.175 4.340 0.008 0.000 0.273 148 R C -1.373 174.929 176.300 0.002 0.000 1.168 148 R CA -0.541 55.561 56.100 0.003 0.000 1.021 148 R CB 1.377 31.678 30.300 0.003 0.000 1.249 148 R HN 1.014 nan 8.270 nan 0.000 0.423 149 I N -0.840 119.731 120.570 0.002 0.000 2.644 149 I HA 0.640 4.815 4.170 0.008 0.000 0.291 149 I C -0.596 175.522 176.117 0.002 0.000 1.180 149 I CA -0.764 60.537 61.300 0.002 0.000 1.040 149 I CB 2.731 40.732 38.000 0.001 0.000 1.255 149 I HN 0.745 nan 8.210 nan 0.000 0.422 150 S N 4.540 120.241 115.700 0.002 0.000 2.672 150 S HA 0.769 5.244 4.470 0.008 0.000 0.276 150 S C 1.042 175.642 174.600 0.001 0.000 1.207 150 S CA 0.006 58.207 58.200 0.002 0.000 1.002 150 S CB 1.864 65.065 63.200 0.002 0.000 0.998 150 S HN 1.053 nan 8.310 nan 0.000 0.542 151 A N 1.415 124.235 122.820 0.001 0.000 1.841 151 A HA -0.023 4.302 4.320 0.008 0.000 0.214 151 A C 1.751 179.336 177.584 0.001 0.000 1.195 151 A CA 1.467 53.505 52.037 0.001 0.000 0.611 151 A CB -1.242 17.758 19.000 0.001 0.000 0.835 151 A HN 0.908 nan 8.150 nan 0.000 0.443 152 D N 0.294 120.695 120.400 0.001 0.000 2.265 152 D HA -0.078 4.567 4.640 0.008 0.000 0.208 152 D C 2.029 178.330 176.300 0.001 0.000 0.977 152 D CA 1.313 55.313 54.000 0.001 0.000 0.871 152 D CB -0.260 40.541 40.800 0.001 0.000 0.925 152 D HN 0.457 nan 8.370 nan 0.000 0.485 153 A N 0.683 123.503 122.820 0.001 0.000 1.929 153 A HA -0.086 4.239 4.320 0.008 0.000 0.216 153 A C 2.183 179.767 177.584 0.001 0.000 1.176 153 A CA 0.959 52.996 52.037 0.001 0.000 0.628 153 A CB -0.398 18.603 19.000 0.001 0.000 0.816 153 A HN 0.158 nan 8.150 nan 0.000 0.444 154 M N -1.147 118.453 119.600 0.001 0.000 2.098 154 M HA -0.107 4.378 4.480 0.008 0.000 0.262 154 M C 2.082 178.382 176.300 0.001 0.000 1.072 154 M CA 1.612 56.913 55.300 0.001 0.000 1.133 154 M CB -0.187 32.414 32.600 0.001 0.000 1.344 154 M HN 0.297 nan 8.290 nan 0.000 0.414 155 M N -0.086 119.514 119.600 0.001 0.000 2.106 155 M HA -0.289 4.196 4.480 0.008 0.000 0.259 155 M C 2.161 178.461 176.300 0.001 0.000 1.068 155 M CA 1.918 57.218 55.300 0.001 0.000 1.100 155 M CB -1.620 30.981 32.600 0.001 0.000 1.351 155 M HN 0.495 nan 8.290 nan 0.000 0.404 156 Q N -0.190 119.611 119.800 0.001 0.000 2.077 156 Q HA -0.179 4.165 4.340 0.008 0.000 0.206 156 Q C 2.061 178.062 176.000 0.000 0.000 0.989 156 Q CA 2.277 58.080 55.803 0.001 0.000 0.853 156 Q CB -0.087 28.651 28.738 0.001 0.000 0.907 156 Q HN 0.536 nan 8.270 nan 0.000 0.418 157 A N 0.338 123.158 122.820 0.001 0.000 1.940 157 A HA -0.175 4.150 4.320 0.008 0.000 0.219 157 A C 1.968 179.552 177.584 0.000 0.000 1.176 157 A CA 1.377 53.414 52.037 0.000 0.000 0.631 157 A CB -0.545 18.455 19.000 0.000 0.000 0.814 157 A HN 0.426 nan 8.150 nan 0.000 0.446 158 L N -1.234 119.990 121.223 0.000 0.000 2.071 158 L HA 0.014 4.359 4.340 0.008 0.000 0.201 158 L C 2.422 179.292 176.870 0.000 0.000 1.076 158 L CA 0.739 55.579 54.840 0.000 0.000 0.755 158 L CB -0.500 41.559 42.059 0.000 0.000 0.915 158 L HN 0.296 nan 8.230 nan 0.000 0.445 159 L N -0.978 120.245 121.223 0.000 0.000 2.341 159 L HA 0.118 4.463 4.340 0.008 0.000 0.214 159 L C 1.446 178.316 176.870 0.000 0.000 1.115 159 L CA 0.750 55.591 54.840 0.000 0.000 0.820 159 L CB -0.537 41.522 42.059 0.000 0.000 0.944 159 L HN 0.575 nan 8.230 nan 0.000 0.452 160 G N 0.157 108.957 108.800 0.000 0.000 2.936 160 G HA2 -0.249 3.716 3.960 0.008 0.000 0.237 160 G HA3 -0.249 3.716 3.960 0.008 0.000 0.237 160 G C 0.086 174.986 174.900 0.000 0.000 1.403 160 G CA -0.129 44.971 45.100 0.000 0.000 1.011 160 G HN 0.350 nan 8.290 nan 0.000 0.568 161 A N 1.137 123.957 122.820 0.000 0.000 3.094 161 A HA 0.801 5.126 4.320 0.008 0.000 0.288 161 A C 0.662 178.247 177.584 0.000 0.000 1.519 161 A CA 0.573 52.610 52.037 0.000 0.000 1.227 161 A CB -0.268 18.732 19.000 0.000 0.000 1.175 161 A HN 0.671 nan 8.150 nan 0.000 0.568 162 R N 0.000 120.500 120.500 0.000 0.000 2.786 162 R HA 0.000 4.345 4.340 0.008 0.000 0.208 162 R CA 0.000 56.100 56.100 0.000 0.000 0.921 162 R CB 0.000 30.300 30.300 0.000 0.000 0.687 162 R HN 0.000 nan 8.270 nan 0.000 0.535