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 1j1d_1_C DATA FIRST_RESID 35 DATA SEQUENCE AKKKSKISAS RKLQLKTLLL QIAKQELERE AEERRGEKGR ALSTRAQPLE DATA SEQUENCE LAGLGFAELQ DLARQLHARV DKVDEERYDI EAKVTKNITE IADLTQKIFD DATA SEQUENCE LRXXXXXXXX RRVRISADAM MQALLG 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 0.000 177.584 177.584 -0.000 0.000 1.274 35 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 35 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 36 K N 0.732 121.132 120.400 -0.000 0.000 2.296 36 K HA 0.038 4.358 4.320 0.000 0.000 0.200 36 K C 0.343 176.943 176.600 -0.000 0.000 1.048 36 K CA 0.851 57.138 56.287 -0.000 0.000 0.966 36 K CB -0.053 32.447 32.500 -0.000 0.000 0.754 36 K HN 0.608 nan 8.250 nan 0.000 0.466 37 K N 1.055 121.455 120.400 -0.000 0.000 3.257 37 K HA -0.229 4.091 4.320 0.000 0.000 0.270 37 K C 0.156 176.756 176.600 -0.000 0.000 0.984 37 K CA 1.134 57.421 56.287 -0.000 0.000 0.739 37 K CB -1.268 31.232 32.500 -0.000 0.000 1.351 37 K HN 0.338 nan 8.250 nan 0.000 0.463 38 K N -1.742 118.658 120.400 -0.000 0.000 2.563 38 K HA 0.041 4.362 4.320 0.000 0.000 0.189 38 K C 1.007 177.607 176.600 0.000 0.000 1.803 38 K CA 0.565 56.852 56.287 0.000 0.000 1.139 38 K CB -0.295 32.205 32.500 -0.000 0.000 1.648 38 K HN 0.178 nan 8.250 nan 0.000 0.583 39 S N 0.732 116.432 115.700 0.000 0.000 2.489 39 S HA -0.053 4.417 4.470 0.000 0.000 0.228 39 S C 1.661 176.262 174.600 0.000 0.000 0.995 39 S CA 0.761 58.961 58.200 0.000 0.000 0.934 39 S CB 0.128 63.328 63.200 -0.000 0.000 0.771 39 S HN 0.189 nan 8.310 nan 0.000 0.522 40 K N 1.283 121.683 120.400 0.000 0.000 2.067 40 K HA -0.167 4.153 4.320 0.000 0.000 0.226 40 K C 0.658 177.258 176.600 0.000 0.000 1.046 40 K CA 1.981 58.268 56.287 0.000 0.000 0.967 40 K CB -0.771 31.729 32.500 0.000 0.000 0.749 40 K HN 0.587 nan 8.250 nan 0.000 0.456 41 I N -1.620 118.950 120.570 0.000 0.000 3.133 41 I HA 0.259 4.429 4.170 0.000 0.000 0.311 41 I C -0.342 175.775 176.117 0.000 0.000 1.072 41 I CA -0.762 60.538 61.300 0.000 0.000 1.015 41 I CB 1.636 39.636 38.000 0.000 0.000 1.233 41 I HN 0.318 nan 8.210 nan 0.000 0.473 42 S N 2.739 118.439 115.700 0.000 0.000 2.606 42 S HA 0.423 4.893 4.470 0.000 0.000 0.257 42 S C 0.906 175.506 174.600 0.000 0.000 1.327 42 S CA 0.095 58.295 58.200 0.000 0.000 0.984 42 S CB 0.370 63.570 63.200 0.000 0.000 0.941 42 S HN 0.891 nan 8.310 nan 0.000 0.576 43 A N 0.468 123.288 122.820 0.000 0.000 1.984 43 A HA 0.161 4.481 4.320 0.000 0.000 0.214 43 A C 2.239 179.823 177.584 0.001 0.000 1.173 43 A CA 0.837 52.874 52.037 0.001 0.000 0.673 43 A CB -1.145 17.855 19.000 0.001 0.000 0.830 43 A HN 0.728 nan 8.150 nan 0.000 0.453 44 S N -0.586 115.114 115.700 0.000 0.000 2.419 44 S HA -0.124 4.346 4.470 0.000 0.000 0.233 44 S C 2.039 176.639 174.600 0.000 0.000 1.016 44 S CA 1.597 59.798 58.200 0.000 0.000 0.974 44 S CB -0.196 63.004 63.200 0.000 0.000 0.786 44 S HN 0.635 nan 8.310 nan 0.000 0.492 45 R N 1.674 122.174 120.500 0.000 0.000 2.057 45 R HA 0.108 4.448 4.340 0.000 0.000 0.224 45 R C 2.175 178.476 176.300 0.000 0.000 1.136 45 R CA 1.365 57.465 56.100 0.000 0.000 0.968 45 R CB -0.295 30.005 30.300 0.000 0.000 0.863 45 R HN 0.244 nan 8.270 nan 0.000 0.433 46 K N 0.265 120.665 120.400 0.001 0.000 2.015 46 K HA -0.243 4.077 4.320 0.000 0.000 0.220 46 K C 1.889 178.489 176.600 0.001 0.000 1.055 46 K CA 2.199 58.487 56.287 0.001 0.000 0.951 46 K CB -0.491 32.010 32.500 0.001 0.000 0.725 46 K HN 0.217 nan 8.250 nan 0.000 0.449 47 L N 1.711 122.935 121.223 0.001 0.000 2.191 47 L HA -0.179 4.161 4.340 0.000 0.000 0.212 47 L C 2.496 179.367 176.870 0.001 0.000 1.103 47 L CA 1.766 56.606 54.840 0.001 0.000 0.769 47 L CB -0.714 41.345 42.059 0.001 0.000 0.908 47 L HN 0.433 nan 8.230 nan 0.000 0.438 48 Q N -0.565 119.235 119.800 0.001 0.000 2.096 48 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 48 Q C 2.059 178.059 176.000 0.000 0.000 0.982 48 Q CA 2.341 58.144 55.803 0.000 0.000 0.850 48 Q CB -0.111 28.627 28.738 0.000 0.000 0.901 48 Q HN 0.673 nan 8.270 nan 0.000 0.422 49 L N -0.221 121.003 121.223 0.000 0.000 2.130 49 L HA -0.062 4.278 4.340 0.000 0.000 0.200 49 L C 2.529 179.400 176.870 0.000 0.000 1.075 49 L CA 0.654 55.494 54.840 0.000 0.000 0.768 49 L CB -0.371 41.688 42.059 0.000 0.000 0.933 49 L HN 0.084 nan 8.230 nan 0.000 0.451 50 K N -0.121 120.280 120.400 0.001 0.000 2.097 50 K HA -0.244 4.076 4.320 0.000 0.000 0.214 50 K C 2.008 178.608 176.600 0.001 0.000 1.052 50 K CA 2.242 58.529 56.287 0.001 0.000 0.932 50 K CB -0.450 32.050 32.500 0.001 0.000 0.716 50 K HN 0.272 nan 8.250 nan 0.000 0.455 51 T N 1.636 116.191 114.554 0.001 0.000 2.788 51 T HA -0.097 4.253 4.350 0.000 0.000 0.268 51 T C 1.802 176.503 174.700 0.000 0.000 1.044 51 T CA 1.059 63.159 62.100 0.000 0.000 1.139 51 T CB -0.087 68.781 68.868 0.000 0.000 0.867 51 T HN 0.138 nan 8.240 nan 0.000 0.454 52 L N 0.129 121.352 121.223 0.000 0.000 2.072 52 L HA 0.046 4.386 4.340 0.000 0.000 0.205 52 L C 2.437 179.307 176.870 0.000 0.000 1.079 52 L CA 0.732 55.572 54.840 0.000 0.000 0.752 52 L CB -0.614 41.445 42.059 0.000 0.000 0.906 52 L HN 0.236 nan 8.230 nan 0.000 0.436 53 L N -0.098 121.125 121.223 0.000 0.000 1.963 53 L HA -0.311 4.029 4.340 0.000 0.000 0.220 53 L C 2.605 179.475 176.870 0.000 0.000 1.076 53 L CA 1.660 56.500 54.840 0.000 0.000 0.772 53 L CB -0.665 41.395 42.059 0.000 0.000 0.892 53 L HN 0.264 nan 8.230 nan 0.000 0.435 54 L N -0.847 120.376 121.223 0.000 0.000 2.081 54 L HA -0.259 4.081 4.340 0.000 0.000 0.212 54 L C 2.726 179.596 176.870 -0.000 0.000 1.080 54 L CA 1.086 55.926 54.840 0.000 0.000 0.754 54 L CB -0.560 41.499 42.059 0.000 0.000 0.893 54 L HN 0.429 nan 8.230 nan 0.000 0.433 55 Q N -0.125 119.674 119.800 -0.000 0.000 2.369 55 Q HA -0.091 4.249 4.340 0.000 0.000 0.206 55 Q C 2.030 178.030 176.000 -0.001 0.000 0.963 55 Q CA 1.083 56.886 55.803 -0.000 0.000 0.894 55 Q CB 0.002 28.740 28.738 -0.000 0.000 0.965 55 Q HN 0.713 nan 8.270 nan 0.000 0.475 56 I N -4.061 116.509 120.570 -0.000 0.000 3.645 56 I HA 0.244 4.414 4.170 0.000 0.000 0.300 56 I C 1.858 177.974 176.117 -0.001 0.000 1.260 56 I CA 0.670 61.969 61.300 -0.001 0.000 1.365 56 I CB -0.365 37.635 38.000 -0.000 0.000 1.077 56 I HN -0.131 nan 8.210 nan 0.000 0.439 57 A N 1.841 124.660 122.820 -0.001 0.000 1.874 57 A HA -0.105 4.215 4.320 0.000 0.000 0.214 57 A C 2.410 179.993 177.584 -0.001 0.000 1.189 57 A CA 1.696 53.732 52.037 -0.001 0.000 0.615 57 A CB -0.555 18.444 19.000 -0.000 0.000 0.830 57 A HN 0.464 nan 8.150 nan 0.000 0.443 58 K N -0.266 120.134 120.400 -0.001 0.000 2.097 58 K HA -0.205 4.115 4.320 0.000 0.000 0.206 58 K C 2.182 178.781 176.600 -0.001 0.000 1.049 58 K CA 1.763 58.049 56.287 -0.001 0.000 0.933 58 K CB -0.218 32.281 32.500 -0.001 0.000 0.717 58 K HN 0.555 nan 8.250 nan 0.000 0.442 59 Q N 0.410 120.210 119.800 -0.001 0.000 2.119 59 Q HA -0.160 4.180 4.340 0.000 0.000 0.201 59 Q C 1.513 177.512 176.000 -0.001 0.000 0.972 59 Q CA 1.641 57.443 55.803 -0.001 0.000 0.847 59 Q CB 0.154 28.892 28.738 -0.001 0.000 0.903 59 Q HN 0.446 nan 8.270 nan 0.000 0.433 60 E N -0.268 119.932 120.200 -0.001 0.000 2.216 60 E HA -0.128 4.222 4.350 0.000 0.000 0.192 60 E C 1.815 178.414 176.600 -0.002 0.000 0.988 60 E CA 0.288 56.687 56.400 -0.001 0.000 0.834 60 E CB 0.114 29.814 29.700 -0.001 0.000 0.772 60 E HN 0.242 nan 8.360 nan 0.000 0.479 61 L N 1.879 123.101 121.223 -0.002 0.000 2.083 61 L HA -0.182 4.158 4.340 0.000 0.000 0.209 61 L C 1.955 178.824 176.870 -0.002 0.000 1.083 61 L CA 1.897 56.736 54.840 -0.002 0.000 0.752 61 L CB -0.264 41.794 42.059 -0.002 0.000 0.899 61 L HN 0.127 nan 8.230 nan 0.000 0.433 62 E N -1.792 118.407 120.200 -0.002 0.000 2.474 62 E HA -0.116 4.234 4.350 0.000 0.000 0.194 62 E C 2.101 178.699 176.600 -0.002 0.000 1.041 62 E CA -0.072 56.327 56.400 -0.002 0.000 0.874 62 E CB -0.327 29.372 29.700 -0.002 0.000 0.914 62 E HN 0.437 nan 8.360 nan 0.000 0.498 63 R N 1.462 121.960 120.500 -0.002 0.000 2.090 63 R HA -0.128 4.212 4.340 0.000 0.000 0.228 63 R C 2.136 178.435 176.300 -0.002 0.000 1.110 63 R CA 1.525 57.624 56.100 -0.002 0.000 0.973 63 R CB 0.041 30.340 30.300 -0.002 0.000 0.869 63 R HN 0.267 nan 8.270 nan 0.000 0.440 64 E N -0.066 120.132 120.200 -0.002 0.000 2.028 64 E HA -0.173 4.177 4.350 0.000 0.000 0.191 64 E C 1.796 178.395 176.600 -0.003 0.000 0.988 64 E CA 1.191 57.590 56.400 -0.002 0.000 0.799 64 E CB -0.127 29.571 29.700 -0.003 0.000 0.755 64 E HN 0.406 nan 8.360 nan 0.000 0.447 65 A N 0.897 123.715 122.820 -0.003 0.000 1.986 65 A HA -0.268 4.052 4.320 0.000 0.000 0.220 65 A C 2.006 179.588 177.584 -0.003 0.000 1.171 65 A CA 1.991 54.026 52.037 -0.003 0.000 0.640 65 A CB -0.623 18.375 19.000 -0.004 0.000 0.811 65 A HN 0.347 nan 8.150 nan 0.000 0.451 66 E N -0.113 120.085 120.200 -0.003 0.000 2.072 66 E HA -0.188 4.162 4.350 0.000 0.000 0.191 66 E C 1.946 178.544 176.600 -0.002 0.000 0.985 66 E CA 1.649 58.048 56.400 -0.002 0.000 0.801 66 E CB -0.213 29.486 29.700 -0.002 0.000 0.750 66 E HN 0.556 nan 8.360 nan 0.000 0.452 67 E N 0.465 120.664 120.200 -0.002 0.000 2.072 67 E HA -0.104 4.246 4.350 0.000 0.000 0.191 67 E C 2.062 178.661 176.600 -0.002 0.000 0.985 67 E CA 1.145 57.544 56.400 -0.002 0.000 0.801 67 E CB -0.202 29.496 29.700 -0.002 0.000 0.750 67 E HN 0.163 nan 8.360 nan 0.000 0.452 68 R N -0.048 120.450 120.500 -0.003 0.000 2.154 68 R HA -0.165 4.175 4.340 0.000 0.000 0.248 68 R C 2.315 178.613 176.300 -0.003 0.000 1.155 68 R CA 1.610 57.708 56.100 -0.003 0.000 0.979 68 R CB -0.040 30.257 30.300 -0.004 0.000 0.869 68 R HN 0.120 nan 8.270 nan 0.000 0.452 69 R N -1.251 119.247 120.500 -0.003 0.000 2.061 69 R HA -0.072 4.268 4.340 0.000 0.000 0.230 69 R C 2.390 178.688 176.300 -0.002 0.000 1.140 69 R CA 1.430 57.528 56.100 -0.003 0.000 0.940 69 R CB -0.644 29.654 30.300 -0.003 0.000 0.839 69 R HN 0.329 nan 8.270 nan 0.000 0.429 70 G N 0.805 109.604 108.800 -0.002 0.000 2.442 70 G HA2 -0.331 3.629 3.960 0.000 0.000 0.219 70 G HA3 -0.331 3.629 3.960 0.000 0.000 0.219 70 G C 1.244 176.142 174.900 -0.002 0.000 1.141 70 G CA 0.848 45.947 45.100 -0.002 0.000 0.763 70 G HN 0.432 nan 8.290 nan 0.000 0.554 71 E N 0.260 120.459 120.200 -0.002 0.000 2.085 71 E HA -0.202 4.148 4.350 0.000 0.000 0.194 71 E C 2.304 178.902 176.600 -0.002 0.000 0.994 71 E CA 1.412 57.810 56.400 -0.002 0.000 0.801 71 E CB -0.152 29.547 29.700 -0.002 0.000 0.743 71 E HN 0.510 nan 8.360 nan 0.000 0.453 72 K N -0.386 120.013 120.400 -0.003 0.000 2.001 72 K HA -0.095 4.225 4.320 0.000 0.000 0.208 72 K C 2.170 178.769 176.600 -0.002 0.000 1.048 72 K CA 1.390 57.675 56.287 -0.003 0.000 0.932 72 K CB -0.444 32.054 32.500 -0.003 0.000 0.715 72 K HN 0.201 nan 8.250 nan 0.000 0.437 73 G N 1.237 110.036 108.800 -0.002 0.000 2.476 73 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 73 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 73 G C 1.458 176.357 174.900 -0.002 0.000 1.164 73 G CA 0.896 45.995 45.100 -0.002 0.000 0.768 73 G HN 0.311 nan 8.290 nan 0.000 0.560 74 R N 0.527 121.026 120.500 -0.002 0.000 2.105 74 R HA -0.024 4.316 4.340 0.000 0.000 0.239 74 R C 2.982 179.282 176.300 -0.001 0.000 1.135 74 R CA 1.220 57.319 56.100 -0.001 0.000 0.967 74 R CB -0.396 29.903 30.300 -0.001 0.000 0.861 74 R HN 0.379 nan 8.270 nan 0.000 0.442 75 A N 1.147 123.966 122.820 -0.002 0.000 1.929 75 A HA -0.059 4.261 4.320 0.000 0.000 0.216 75 A C 2.189 179.772 177.584 -0.002 0.000 1.176 75 A CA 0.869 52.905 52.037 -0.002 0.000 0.628 75 A CB -0.370 18.629 19.000 -0.002 0.000 0.816 75 A HN 0.143 nan 8.150 nan 0.000 0.444 76 L N -0.668 120.554 121.223 -0.002 0.000 2.017 76 L HA -0.157 4.183 4.340 0.000 0.000 0.208 76 L C 2.878 179.747 176.870 -0.002 0.000 1.073 76 L CA 1.522 56.361 54.840 -0.002 0.000 0.745 76 L CB -0.524 41.534 42.059 -0.002 0.000 0.894 76 L HN 0.496 nan 8.230 nan 0.000 0.432 77 S N -1.082 114.617 115.700 -0.002 0.000 2.420 77 S HA -0.203 4.267 4.470 0.000 0.000 0.237 77 S C 1.876 176.476 174.600 -0.001 0.000 1.023 77 S CA 2.094 60.293 58.200 -0.001 0.000 0.991 77 S CB -0.155 63.044 63.200 -0.001 0.000 0.792 77 S HN 0.449 nan 8.310 nan 0.000 0.488 78 T N 1.191 115.745 114.554 -0.001 0.000 2.953 78 T HA 0.169 4.519 4.350 0.000 0.000 0.247 78 T C 1.855 176.554 174.700 -0.001 0.000 1.029 78 T CA 0.495 62.595 62.100 -0.001 0.000 1.144 78 T CB -0.092 68.775 68.868 -0.001 0.000 0.870 78 T HN 0.396 nan 8.240 nan 0.000 0.446 79 R N 1.241 121.740 120.500 -0.001 0.000 2.235 79 R HA 0.257 4.597 4.340 0.000 0.000 0.213 79 R C 0.852 177.150 176.300 -0.002 0.000 1.059 79 R CA 0.698 56.797 56.100 -0.001 0.000 0.997 79 R CB 0.160 30.459 30.300 -0.001 0.000 0.884 79 R HN 0.197 nan 8.270 nan 0.000 0.462 80 A N 1.397 124.215 122.820 -0.002 0.000 3.370 80 A HA 0.171 4.491 4.320 0.000 0.000 0.295 80 A C -0.753 176.829 177.584 -0.002 0.000 1.030 80 A CA -0.670 51.365 52.037 -0.003 0.000 0.883 80 A CB 0.286 19.284 19.000 -0.004 0.000 1.191 80 A HN 0.112 nan 8.150 nan 0.000 0.507 81 Q N 2.416 122.215 119.800 -0.002 0.000 2.283 81 Q HA 0.179 4.519 4.340 0.000 0.000 0.301 81 Q C -1.694 174.305 176.000 -0.002 0.000 1.063 81 Q CA -0.837 54.965 55.803 -0.002 0.000 0.952 81 Q CB 0.466 29.203 28.738 -0.002 0.000 1.166 81 Q HN 0.562 nan 8.270 nan 0.000 0.381 82 P HA -0.020 nan 4.420 nan 0.000 0.270 82 P C -0.476 176.824 177.300 -0.001 0.000 1.227 82 P CA 0.053 63.153 63.100 -0.001 0.000 0.788 82 P CB 0.765 32.464 31.700 -0.001 0.000 0.926 83 L N 0.598 121.820 121.223 -0.001 0.000 2.456 83 L HA 0.267 4.607 4.340 0.000 0.000 0.257 83 L C 0.851 177.721 176.870 -0.001 0.000 1.162 83 L CA -0.064 54.775 54.840 -0.002 0.000 0.808 83 L CB 0.269 42.327 42.059 -0.002 0.000 1.136 83 L HN 0.456 nan 8.230 nan 0.000 0.466 84 E N 1.030 121.229 120.200 -0.001 0.000 3.352 84 E HA 0.225 4.575 4.350 0.000 0.000 0.254 84 E C -0.151 176.449 176.600 -0.000 0.000 1.229 84 E CA -0.002 56.398 56.400 0.000 0.000 0.949 84 E CB 0.197 29.897 29.700 0.000 0.000 1.373 84 E HN 0.499 nan 8.360 nan 0.000 0.392 85 L N 1.399 122.623 121.223 0.001 0.000 2.554 85 L HA 0.211 4.551 4.340 0.000 0.000 0.226 85 L C 2.093 178.967 176.870 0.006 0.000 1.137 85 L CA 0.623 55.464 54.840 0.001 0.000 0.863 85 L CB -0.448 41.612 42.059 0.001 0.000 0.985 85 L HN 0.539 nan 8.230 nan 0.000 0.451 86 A N 1.309 124.133 122.820 0.007 0.000 1.883 86 A HA -0.283 4.037 4.320 0.000 0.000 0.222 86 A C 2.052 179.643 177.584 0.012 0.000 1.339 86 A CA 2.451 54.493 52.037 0.009 0.000 0.692 86 A CB -1.231 17.774 19.000 0.007 0.000 0.845 86 A HN 0.450 nan 8.150 nan 0.000 0.467 87 G N -1.680 107.127 108.800 0.011 0.000 3.393 87 G HA2 0.463 4.423 3.960 0.000 0.000 0.255 87 G HA3 0.463 4.423 3.960 0.000 0.000 0.255 87 G C 0.211 175.121 174.900 0.016 0.000 1.097 87 G CA -0.441 44.668 45.100 0.014 0.000 0.780 87 G HN 0.354 nan 8.290 nan 0.000 0.540 88 L N 1.618 122.850 121.223 0.014 0.000 2.416 88 L HA 0.393 4.733 4.340 0.000 0.000 0.272 88 L C 1.439 178.327 176.870 0.029 0.000 1.161 88 L CA -0.485 54.363 54.840 0.013 0.000 0.845 88 L CB 0.913 42.971 42.059 -0.002 0.000 1.119 88 L HN 0.177 nan 8.230 nan 0.000 0.464 89 G N 1.187 110.010 108.800 0.037 0.000 2.553 89 G HA2 0.057 4.017 3.960 0.000 0.000 0.278 89 G HA3 0.057 4.017 3.960 0.000 0.000 0.278 89 G C 0.330 175.292 174.900 0.103 0.000 1.349 89 G CA -0.334 44.812 45.100 0.077 0.000 1.037 89 G HN 0.603 nan 8.290 nan 0.000 0.508 90 F N 0.888 120.838 119.950 -0.000 0.000 2.113 90 F HA 0.038 4.565 4.527 0.000 0.000 0.297 90 F C 2.751 178.550 175.800 -0.001 0.000 1.103 90 F CA 1.902 59.902 58.000 -0.001 0.000 1.248 90 F CB -0.267 38.732 39.000 -0.002 0.000 0.999 90 F HN 0.346 nan 8.300 nan 0.000 0.475 91 A N 0.063 122.932 122.820 0.082 0.000 1.877 91 A HA -0.199 4.121 4.320 0.000 0.000 0.216 91 A C 2.091 179.633 177.584 -0.070 0.000 1.186 91 A CA 1.908 53.941 52.037 -0.006 0.000 0.620 91 A CB -0.893 18.140 19.000 0.055 0.000 0.822 91 A HN 0.529 nan 8.150 nan 0.000 0.443 92 E N -0.725 119.452 120.200 -0.037 0.000 2.077 92 E HA -0.171 4.179 4.350 0.000 0.000 0.193 92 E C 1.935 178.489 176.600 -0.077 0.000 0.989 92 E CA 1.128 57.503 56.400 -0.041 0.000 0.800 92 E CB -0.260 29.431 29.700 -0.015 0.000 0.746 92 E HN 0.466 nan 8.360 nan 0.000 0.452 93 L N 1.388 122.546 121.223 -0.109 0.000 2.017 93 L HA -0.223 4.117 4.340 0.000 0.000 0.208 93 L C 2.358 179.109 176.870 -0.199 0.000 1.073 93 L CA 1.885 56.642 54.840 -0.139 0.000 0.745 93 L CB -0.525 41.443 42.059 -0.152 0.000 0.894 93 L HN 0.080 nan 8.230 nan 0.000 0.432 94 Q N -1.019 118.584 119.800 -0.328 0.000 2.124 94 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 94 Q C 1.744 177.645 176.000 -0.166 0.000 0.977 94 Q CA 1.820 57.431 55.803 -0.320 0.000 0.850 94 Q CB 0.008 28.475 28.738 -0.451 0.000 0.901 94 Q HN 0.558 nan 8.270 nan 0.000 0.429 95 D N 0.334 120.659 120.400 -0.125 0.000 2.092 95 D HA -0.188 4.452 4.640 0.000 0.000 0.193 95 D C 1.844 178.111 176.300 -0.055 0.000 0.994 95 D CA 0.903 54.860 54.000 -0.072 0.000 0.828 95 D CB -0.316 40.453 40.800 -0.051 0.000 0.963 95 D HN 0.197 nan 8.370 nan 0.000 0.450 96 L N 0.859 122.049 121.223 -0.056 0.000 1.971 96 L HA -0.237 4.103 4.340 0.000 0.000 0.215 96 L C 2.183 179.037 176.870 -0.027 0.000 1.072 96 L CA 2.482 57.301 54.840 -0.037 0.000 0.758 96 L CB -0.743 41.293 42.059 -0.038 0.000 0.889 96 L HN 0.031 nan 8.230 nan 0.000 0.433 97 A N -0.605 122.189 122.820 -0.043 0.000 1.948 97 A HA -0.289 4.031 4.320 0.000 0.000 0.220 97 A C 2.385 179.979 177.584 0.016 0.000 1.177 97 A CA 2.223 54.248 52.037 -0.019 0.000 0.636 97 A CB -0.669 18.300 19.000 -0.051 0.000 0.815 97 A HN 0.569 nan 8.150 nan 0.000 0.449 98 R N -0.791 119.698 120.500 -0.018 0.000 2.075 98 R HA -0.121 4.219 4.340 0.000 0.000 0.232 98 R C 2.557 178.882 176.300 0.043 0.000 1.126 98 R CA 1.655 57.752 56.100 -0.005 0.000 0.963 98 R CB -0.312 29.962 30.300 -0.043 0.000 0.858 98 R HN 0.730 nan 8.270 nan 0.000 0.435 99 Q N 0.513 120.325 119.800 0.019 0.000 1.993 99 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 99 Q C 2.247 178.267 176.000 0.034 0.000 0.984 99 Q CA 1.397 57.213 55.803 0.020 0.000 0.837 99 Q CB -0.237 28.503 28.738 0.004 0.000 0.902 99 Q HN 0.317 nan 8.270 nan 0.000 0.423 100 L N 0.223 121.464 121.223 0.030 0.000 2.127 100 L HA -0.239 4.101 4.340 0.000 0.000 0.211 100 L C 2.683 179.575 176.870 0.036 0.000 1.089 100 L CA 1.112 55.966 54.840 0.023 0.000 0.757 100 L CB -0.684 41.385 42.059 0.016 0.000 0.899 100 L HN 0.433 nan 8.230 nan 0.000 0.434 101 H N 0.186 119.244 119.070 -0.020 0.000 2.423 101 H HA -0.080 4.476 4.556 0.000 0.000 0.297 101 H C 2.087 177.406 175.328 -0.015 0.000 1.075 101 H CA 1.426 57.463 56.048 -0.017 0.000 1.342 101 H CB 0.442 30.192 29.762 -0.020 0.000 1.395 101 H HN 0.332 nan 8.280 nan 0.000 0.530 102 A N 0.908 123.795 122.820 0.111 0.000 1.929 102 A HA -0.098 4.222 4.320 0.000 0.000 0.216 102 A C 2.522 180.106 177.584 -0.000 0.000 1.176 102 A CA 1.113 53.185 52.037 0.059 0.000 0.628 102 A CB -0.473 18.559 19.000 0.053 0.000 0.816 102 A HN 0.359 nan 8.150 nan 0.000 0.444 103 R N -0.448 120.049 120.500 -0.005 0.000 2.189 103 R HA -0.048 4.292 4.340 0.000 0.000 0.223 103 R C 1.621 177.899 176.300 -0.036 0.000 1.092 103 R CA 1.280 57.370 56.100 -0.016 0.000 0.989 103 R CB -0.282 30.013 30.300 -0.009 0.000 0.876 103 R HN 0.305 nan 8.270 nan 0.000 0.457 104 V N 0.796 120.668 119.914 -0.071 0.000 2.548 104 V HA -0.192 3.928 4.120 0.000 0.000 0.249 104 V C 1.533 177.578 176.094 -0.082 0.000 1.055 104 V CA 1.756 64.003 62.300 -0.089 0.000 1.065 104 V CB -0.288 31.445 31.823 -0.149 0.000 0.681 104 V HN 0.355 nan 8.190 nan 0.000 0.462 105 D N -0.001 120.346 120.400 -0.088 0.000 2.084 105 D HA -0.146 4.494 4.640 0.000 0.000 0.196 105 D C 2.204 178.482 176.300 -0.036 0.000 0.985 105 D CA 1.101 55.063 54.000 -0.063 0.000 0.826 105 D CB -0.196 40.575 40.800 -0.049 0.000 0.978 105 D HN 0.229 nan 8.370 nan 0.000 0.456 106 K N 1.555 121.939 120.400 -0.025 0.000 1.977 106 K HA -0.145 4.175 4.320 0.000 0.000 0.218 106 K C 2.173 178.769 176.600 -0.006 0.000 1.051 106 K CA 1.121 57.401 56.287 -0.012 0.000 0.953 106 K CB -0.856 31.639 32.500 -0.007 0.000 0.727 106 K HN -0.023 nan 8.250 nan 0.000 0.445 107 V N 1.979 121.888 119.914 -0.008 0.000 2.380 107 V HA -0.258 3.862 4.120 0.000 0.000 0.251 107 V C 2.308 178.407 176.094 0.008 0.000 1.063 107 V CA 2.398 64.697 62.300 -0.001 0.000 1.055 107 V CB -0.648 31.171 31.823 -0.006 0.000 0.657 107 V HN 0.463 nan 8.190 nan 0.000 0.455 108 D N -0.565 119.836 120.400 0.001 0.000 2.178 108 D HA -0.167 4.474 4.640 0.000 0.000 0.202 108 D C 2.230 178.559 176.300 0.049 0.000 0.974 108 D CA 1.230 55.241 54.000 0.018 0.000 0.841 108 D CB -0.017 40.782 40.800 -0.002 0.000 0.953 108 D HN 0.544 nan 8.370 nan 0.000 0.478 109 E N 0.130 120.345 120.200 0.026 0.000 2.028 109 E HA -0.184 4.166 4.350 0.000 0.000 0.191 109 E C 1.894 178.550 176.600 0.094 0.000 0.988 109 E CA 0.894 57.318 56.400 0.041 0.000 0.799 109 E CB 0.049 29.749 29.700 -0.000 0.000 0.755 109 E HN 0.370 nan 8.360 nan 0.000 0.447 110 E N 0.319 120.552 120.200 0.056 0.000 2.086 110 E HA -0.270 4.080 4.350 0.000 0.000 0.200 110 E C 2.286 178.923 176.600 0.062 0.000 1.012 110 E CA 1.182 57.613 56.400 0.051 0.000 0.812 110 E CB -0.232 29.484 29.700 0.027 0.000 0.743 110 E HN 0.141 nan 8.360 nan 0.000 0.453 111 R N 0.103 120.640 120.500 0.061 0.000 2.096 111 R HA -0.195 4.145 4.340 0.000 0.000 0.235 111 R C 2.301 178.642 176.300 0.067 0.000 1.127 111 R CA 1.408 57.538 56.100 0.050 0.000 0.968 111 R CB -0.317 30.008 30.300 0.042 0.000 0.861 111 R HN 0.274 nan 8.270 nan 0.000 0.440 112 Y N 1.874 122.168 120.300 -0.010 0.000 2.114 112 Y HA -0.237 4.313 4.550 0.000 0.000 0.284 112 Y C 1.841 177.737 175.900 -0.007 0.000 1.143 112 Y CA 2.067 60.162 58.100 -0.009 0.000 1.135 112 Y CB -0.233 38.222 38.460 -0.009 0.000 0.980 112 Y HN 0.129 nan 8.280 nan 0.000 0.499 113 D N 0.245 120.755 120.400 0.184 0.000 2.158 113 D HA -0.210 4.430 4.640 0.000 0.000 0.197 113 D C 2.064 178.347 176.300 -0.029 0.000 0.995 113 D CA 1.742 55.794 54.000 0.087 0.000 0.846 113 D CB -0.368 40.498 40.800 0.110 0.000 0.941 113 D HN 0.492 nan 8.370 nan 0.000 0.456 114 I N 0.797 121.350 120.570 -0.029 0.000 2.500 114 I HA -0.125 4.045 4.170 0.000 0.000 0.252 114 I C 2.031 178.097 176.117 -0.085 0.000 1.142 114 I CA 1.077 62.352 61.300 -0.042 0.000 1.451 114 I CB -0.059 37.928 38.000 -0.021 0.000 1.093 114 I HN -0.095 nan 8.210 nan 0.000 0.430 115 E N 0.687 120.807 120.200 -0.134 0.000 2.106 115 E HA -0.196 4.154 4.350 0.000 0.000 0.192 115 E C 2.157 178.630 176.600 -0.211 0.000 0.984 115 E CA 1.036 57.336 56.400 -0.167 0.000 0.806 115 E CB -0.116 29.464 29.700 -0.200 0.000 0.750 115 E HN 0.578 nan 8.360 nan 0.000 0.458 116 A N 1.546 124.187 122.820 -0.299 0.000 1.877 116 A HA -0.190 4.130 4.320 0.000 0.000 0.216 116 A C 2.063 179.572 177.584 -0.125 0.000 1.186 116 A CA 1.638 53.522 52.037 -0.255 0.000 0.620 116 A CB -0.345 18.491 19.000 -0.273 0.000 0.822 116 A HN 0.146 nan 8.150 nan 0.000 0.443 117 K N -0.489 119.856 120.400 -0.092 0.000 2.097 117 K HA -0.072 4.248 4.320 0.000 0.000 0.206 117 K C 1.794 178.362 176.600 -0.053 0.000 1.049 117 K CA 1.409 57.663 56.287 -0.055 0.000 0.933 117 K CB -0.299 32.178 32.500 -0.038 0.000 0.717 117 K HN 0.310 nan 8.250 nan 0.000 0.442 118 V N 1.138 121.014 119.914 -0.064 0.000 2.453 118 V HA -0.204 3.916 4.120 0.000 0.000 0.247 118 V C 2.018 178.079 176.094 -0.054 0.000 1.048 118 V CA 1.971 64.239 62.300 -0.053 0.000 1.049 118 V CB -0.502 31.289 31.823 -0.054 0.000 0.672 118 V HN 0.402 nan 8.190 nan 0.000 0.457 119 T N -0.486 114.025 114.554 -0.072 0.000 2.701 119 T HA -0.206 4.144 4.350 0.000 0.000 0.263 119 T C 1.997 176.670 174.700 -0.046 0.000 1.040 119 T CA 1.538 63.600 62.100 -0.063 0.000 1.147 119 T CB -0.225 68.594 68.868 -0.083 0.000 0.865 119 T HN 0.217 nan 8.240 nan 0.000 0.426 120 K N 1.821 122.193 120.400 -0.047 0.000 2.034 120 K HA -0.119 4.201 4.320 0.000 0.000 0.214 120 K C 2.040 178.626 176.600 -0.025 0.000 1.051 120 K CA 1.502 57.770 56.287 -0.031 0.000 0.931 120 K CB -0.716 31.767 32.500 -0.029 0.000 0.715 120 K HN 0.133 nan 8.250 nan 0.000 0.446 121 N N 0.171 118.855 118.700 -0.026 0.000 2.258 121 N HA -0.138 4.602 4.740 0.000 0.000 0.187 121 N C 1.648 177.147 175.510 -0.019 0.000 1.012 121 N CA 1.173 54.210 53.050 -0.021 0.000 0.870 121 N CB -0.129 38.345 38.487 -0.022 0.000 0.977 121 N HN 0.284 nan 8.380 nan 0.000 0.434 122 I N -0.464 120.092 120.570 -0.023 0.000 2.406 122 I HA -0.167 4.003 4.170 0.000 0.000 0.249 122 I C 1.917 178.023 176.117 -0.018 0.000 1.122 122 I CA 0.888 62.175 61.300 -0.022 0.000 1.431 122 I CB -0.126 37.859 38.000 -0.026 0.000 1.087 122 I HN 0.068 nan 8.210 nan 0.000 0.424 123 T N -0.247 114.297 114.554 -0.018 0.000 2.812 123 T HA -0.202 4.148 4.350 0.000 0.000 0.264 123 T C 1.810 176.505 174.700 -0.008 0.000 1.042 123 T CA 1.366 63.458 62.100 -0.013 0.000 1.140 123 T CB -0.095 68.766 68.868 -0.013 0.000 0.870 123 T HN 0.395 nan 8.240 nan 0.000 0.445 124 E N 0.324 120.519 120.200 -0.008 0.000 2.150 124 E HA -0.053 4.298 4.350 0.000 0.000 0.193 124 E C 2.049 178.647 176.600 -0.002 0.000 0.985 124 E CA 0.737 57.135 56.400 -0.004 0.000 0.814 124 E CB -0.131 29.566 29.700 -0.005 0.000 0.752 124 E HN 0.490 nan 8.360 nan 0.000 0.466 125 I N 0.722 121.288 120.570 -0.006 0.000 2.353 125 I HA -0.171 3.999 4.170 0.000 0.000 0.248 125 I C 2.514 178.629 176.117 -0.003 0.000 1.119 125 I CA 0.774 62.072 61.300 -0.004 0.000 1.417 125 I CB -0.259 37.736 38.000 -0.008 0.000 1.078 125 I HN 0.177 nan 8.210 nan 0.000 0.421 126 A N 0.409 123.225 122.820 -0.007 0.000 1.933 126 A HA -0.281 4.039 4.320 0.000 0.000 0.218 126 A C 2.003 179.589 177.584 0.002 0.000 1.175 126 A CA 2.215 54.248 52.037 -0.008 0.000 0.628 126 A CB -0.553 18.439 19.000 -0.012 0.000 0.814 126 A HN 0.414 nan 8.150 nan 0.000 0.444 127 D N 0.061 120.465 120.400 0.006 0.000 2.084 127 D HA -0.103 4.537 4.640 0.000 0.000 0.196 127 D C 1.947 178.261 176.300 0.023 0.000 0.985 127 D CA 1.255 55.264 54.000 0.014 0.000 0.826 127 D CB -0.295 40.511 40.800 0.010 0.000 0.978 127 D HN 0.385 nan 8.370 nan 0.000 0.456 128 L N 0.073 121.307 121.223 0.018 0.000 2.012 128 L HA -0.184 4.156 4.340 0.000 0.000 0.210 128 L C 2.590 179.482 176.870 0.037 0.000 1.073 128 L CA 1.646 56.499 54.840 0.023 0.000 0.748 128 L CB -1.057 41.012 42.059 0.016 0.000 0.891 128 L HN 0.110 nan 8.230 nan 0.000 0.431 129 T N -1.230 113.345 114.554 0.034 0.000 2.720 129 T HA -0.260 4.090 4.350 0.000 0.000 0.268 129 T C 1.837 176.591 174.700 0.091 0.000 1.037 129 T CA 1.458 63.587 62.100 0.048 0.000 1.144 129 T CB -0.200 68.677 68.868 0.017 0.000 0.864 129 T HN 0.181 nan 8.240 nan 0.000 0.444 130 Q N 0.889 120.734 119.800 0.075 0.000 2.437 130 Q HA 0.036 4.376 4.340 0.000 0.000 0.210 130 Q C 1.867 177.956 176.000 0.149 0.000 0.972 130 Q CA 1.414 57.290 55.803 0.122 0.000 0.903 130 Q CB -0.073 28.708 28.738 0.072 0.000 0.967 130 Q HN 0.436 nan 8.270 nan 0.000 0.486 131 K N -0.828 119.630 120.400 0.096 0.000 2.121 131 K HA 0.145 4.465 4.320 0.000 0.000 0.203 131 K C 1.951 178.589 176.600 0.063 0.000 1.041 131 K CA 0.872 57.198 56.287 0.065 0.000 0.969 131 K CB 0.021 32.544 32.500 0.038 0.000 0.799 131 K HN 0.164 nan 8.250 nan 0.000 0.456 132 I N 0.853 121.467 120.570 0.073 0.000 2.208 132 I HA -0.298 3.872 4.170 0.000 0.000 0.245 132 I C 2.265 178.433 176.117 0.085 0.000 1.097 132 I CA 1.272 62.610 61.300 0.063 0.000 1.363 132 I CB -0.308 37.733 38.000 0.068 0.000 1.051 132 I HN 0.096 nan 8.210 nan 0.000 0.413 133 F N 2.271 122.219 119.950 -0.003 0.000 2.126 133 F HA -0.282 4.245 4.527 -0.000 0.000 0.299 133 F C 2.044 177.843 175.800 -0.002 0.000 1.096 133 F CA 1.934 59.932 58.000 -0.002 0.000 1.255 133 F CB -0.405 38.593 39.000 -0.002 0.000 0.997 133 F HN 0.073 nan 8.300 nan 0.000 0.479 134 D N -0.015 120.353 120.400 -0.053 0.000 2.224 134 D HA -0.059 4.581 4.640 0.000 0.000 0.205 134 D C 2.373 178.595 176.300 -0.129 0.000 0.965 134 D CA 0.815 54.730 54.000 -0.141 0.000 0.852 134 D CB -0.112 40.681 40.800 -0.012 0.000 0.947 134 D HN 0.313 nan 8.370 nan 0.000 0.494 135 L N 0.078 121.255 121.223 -0.075 0.000 1.995 135 L HA 0.022 4.362 4.340 0.000 0.000 0.206 135 L C 1.343 178.164 176.870 -0.081 0.000 1.098 135 L CA 0.477 55.282 54.840 -0.059 0.000 0.762 135 L CB -0.245 41.800 42.059 -0.025 0.000 0.900 135 L HN -0.003 nan 8.230 nan 0.000 0.441 146 R N 0.553 121.055 120.500 0.004 0.000 2.528 146 R HA 0.400 4.740 4.340 0.000 0.000 0.271 146 R C -0.503 175.798 176.300 0.003 0.000 1.056 146 R CA -0.384 55.718 56.100 0.003 0.000 1.117 146 R CB 0.989 31.291 30.300 0.004 0.000 1.085 146 R HN 0.402 nan 8.270 nan 0.000 0.530 147 V N -0.620 119.296 119.914 0.002 0.000 2.385 147 V HA 0.600 4.720 4.120 0.000 0.000 0.277 147 V C -0.269 175.826 176.094 0.002 0.000 1.012 147 V CA -0.905 61.396 62.300 0.002 0.000 0.832 147 V CB 1.298 33.122 31.823 0.002 0.000 1.028 147 V HN 0.650 nan 8.190 nan 0.000 0.436 148 R N 3.695 124.196 120.500 0.002 0.000 2.686 148 R HA 0.688 5.028 4.340 0.000 0.000 0.286 148 R C -0.727 175.574 176.300 0.002 0.000 0.969 148 R CA -0.921 55.180 56.100 0.002 0.000 0.898 148 R CB 2.387 32.688 30.300 0.002 0.000 1.183 148 R HN 0.935 nan 8.270 nan 0.000 0.456 149 I N 2.185 122.755 120.570 0.001 0.000 2.696 149 I HA 0.110 4.280 4.170 0.000 0.000 0.284 149 I C -0.399 175.719 176.117 0.001 0.000 1.129 149 I CA 0.397 61.698 61.300 0.001 0.000 1.410 149 I CB 1.325 39.325 38.000 0.001 0.000 1.399 149 I HN 0.582 nan 8.210 nan 0.000 0.579 150 S N 5.232 120.933 115.700 0.001 0.000 2.462 150 S HA 0.536 5.006 4.470 0.000 0.000 0.294 150 S C 0.831 175.432 174.600 0.001 0.000 1.144 150 S CA -0.078 58.122 58.200 0.001 0.000 1.088 150 S CB 1.598 64.798 63.200 0.001 0.000 1.009 150 S HN 0.838 nan 8.310 nan 0.000 0.484 151 A N 4.171 126.992 122.820 0.001 0.000 1.841 151 A HA -0.105 4.215 4.320 0.000 0.000 0.216 151 A C 1.829 179.413 177.584 0.001 0.000 1.199 151 A CA 1.870 53.907 52.037 0.001 0.000 0.621 151 A CB -0.947 18.053 19.000 0.001 0.000 0.835 151 A HN 0.919 nan 8.150 nan 0.000 0.445 152 D N -0.545 119.856 120.400 0.001 0.000 2.183 152 D HA 0.016 4.656 4.640 0.000 0.000 0.203 152 D C 2.250 178.550 176.300 0.000 0.000 0.969 152 D CA 1.141 55.141 54.000 0.000 0.000 0.842 152 D CB -0.075 40.725 40.800 0.000 0.000 0.957 152 D HN 0.410 nan 8.370 nan 0.000 0.484 153 A N 1.216 124.037 122.820 0.000 0.000 1.902 153 A HA -0.187 4.134 4.320 0.000 0.000 0.217 153 A C 2.186 179.770 177.584 0.000 0.000 1.181 153 A CA 1.453 53.490 52.037 0.000 0.000 0.623 153 A CB -0.566 18.434 19.000 0.001 0.000 0.818 153 A HN 0.220 nan 8.150 nan 0.000 0.443 154 M N -1.175 118.425 119.600 0.001 0.000 2.067 154 M HA -0.165 4.315 4.480 0.000 0.000 0.260 154 M C 2.026 178.326 176.300 0.000 0.000 1.069 154 M CA 2.041 57.342 55.300 0.001 0.000 1.117 154 M CB -0.248 32.352 32.600 0.001 0.000 1.334 154 M HN 0.295 nan 8.290 nan 0.000 0.407 155 M N 0.096 119.696 119.600 0.000 0.000 2.106 155 M HA -0.280 4.200 4.480 0.000 0.000 0.259 155 M C 2.231 178.531 176.300 0.000 0.000 1.068 155 M CA 2.007 57.307 55.300 0.000 0.000 1.100 155 M CB -1.716 30.884 32.600 0.000 0.000 1.351 155 M HN 0.570 nan 8.290 nan 0.000 0.404 156 Q N -0.440 119.360 119.800 0.000 0.000 2.224 156 Q HA -0.076 4.264 4.340 0.000 0.000 0.203 156 Q C 1.931 177.932 176.000 0.000 0.000 0.970 156 Q CA 1.533 57.336 55.803 0.000 0.000 0.865 156 Q CB 0.088 28.826 28.738 0.000 0.000 0.922 156 Q HN 0.486 nan 8.270 nan 0.000 0.445 157 A N 0.567 123.387 122.820 0.000 0.000 1.843 157 A HA -0.074 4.247 4.320 0.000 0.000 0.213 157 A C 1.958 179.542 177.584 0.000 0.000 1.202 157 A CA 0.972 53.009 52.037 0.000 0.000 0.607 157 A CB -0.645 18.355 19.000 0.000 0.000 0.847 157 A HN 0.385 nan 8.150 nan 0.000 0.445 158 L N -0.267 120.956 121.223 0.000 0.000 1.948 158 L HA -0.039 4.301 4.340 0.000 0.000 0.212 158 L C 0.916 177.786 176.870 0.000 0.000 1.074 158 L CA 0.558 55.398 54.840 0.000 0.000 0.753 158 L CB -0.892 41.167 42.059 0.000 0.000 0.888 158 L HN 0.244 nan 8.230 nan 0.000 0.432 159 L N -0.429 120.794 121.223 0.000 0.000 2.453 159 L HA 0.297 4.637 4.340 0.000 0.000 0.261 159 L C 0.669 177.540 176.870 0.000 0.000 1.179 159 L CA -0.316 54.524 54.840 0.000 0.000 0.813 159 L CB 0.409 42.468 42.059 0.000 0.000 1.110 159 L HN 0.087 nan 8.230 nan 0.000 0.466 160 G N 0.000 108.800 108.800 0.000 0.000 5.446 160 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 160 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 160 G CA 0.000 45.100 45.100 0.000 0.000 0.502 160 G HN 0.000 nan 8.290 nan 0.000 0.925