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 1h89_1_C DATA FIRST_RESID 77 DATA SEQUENCE QCQHRWQKVL NPELIKGPWT KEEDQRVIKL VQKYGPKRWS VIAKHLKGRI DATA SEQUENCE GKQCRERWHN HLNPEVKKTS WTEEEDRIIY QAHKRLGNRW AEIAKLLPGR DATA SEQUENCE TDNAIKNHWN STMRR 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 77 Q HA 0.000 nan 4.340 nan 0.000 0.214 77 Q C 0.000 176.040 176.000 0.066 0.000 1.003 77 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 77 Q CB 0.000 28.764 28.738 0.043 0.000 1.108 78 C N 2.630 121.952 119.300 0.038 0.000 2.413 78 C HA -0.206 4.254 4.460 -0.000 0.000 0.277 78 C C 2.705 177.764 174.990 0.116 0.000 1.228 78 C CA 2.045 61.100 59.018 0.063 0.000 1.731 78 C CB -0.984 26.770 27.740 0.023 0.000 2.042 78 C HN 0.627 nan 8.230 nan 0.000 0.468 79 Q N 0.142 119.991 119.800 0.081 0.000 2.124 79 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 79 Q C 1.670 177.844 176.000 0.290 0.000 0.977 79 Q CA 1.976 57.876 55.803 0.162 0.000 0.850 79 Q CB -0.759 28.024 28.738 0.075 0.000 0.901 79 Q HN 0.765 nan 8.270 nan 0.000 0.429 80 H N -0.346 118.800 119.070 0.126 0.000 2.423 80 H HA 0.012 4.568 4.556 -0.000 0.000 0.297 80 H C 2.066 177.453 175.328 0.097 0.000 1.075 80 H CA 0.767 56.875 56.048 0.100 0.000 1.342 80 H CB 0.327 30.131 29.762 0.070 0.000 1.395 80 H HN 0.119 nan 8.280 nan 0.000 0.530 81 R N 0.306 120.951 120.500 0.241 0.000 2.148 81 R HA -0.122 4.218 4.340 -0.000 0.000 0.223 81 R C 1.742 178.153 176.300 0.186 0.000 1.088 81 R CA 1.077 57.279 56.100 0.171 0.000 0.985 81 R CB -0.435 29.955 30.300 0.149 0.000 0.880 81 R HN 0.435 nan 8.270 nan 0.000 0.451 82 W N 0.344 121.683 121.300 0.064 0.000 2.633 82 W HA 0.093 4.753 4.660 -0.000 0.000 0.295 82 W C 1.728 178.276 176.519 0.049 0.000 1.133 82 W CA 0.916 58.289 57.345 0.047 0.000 1.490 82 W CB -0.107 29.376 29.460 0.039 0.000 1.127 82 W HN 0.071 nan 8.180 nan 0.000 0.538 83 Q N 0.218 120.114 119.800 0.160 0.000 2.181 83 Q HA -0.187 4.153 4.340 -0.000 0.000 0.205 83 Q C 1.314 177.222 176.000 -0.154 0.000 0.980 83 Q CA 1.533 57.300 55.803 -0.059 0.000 0.862 83 Q CB -0.210 28.656 28.738 0.213 0.000 0.905 83 Q HN 0.259 nan 8.270 nan 0.000 0.429 84 K N -0.881 119.476 120.400 -0.072 0.000 2.414 84 K HA 0.164 4.484 4.320 -0.000 0.000 0.204 84 K C 0.356 176.903 176.600 -0.088 0.000 1.026 84 K CA -0.122 56.115 56.287 -0.083 0.000 1.108 84 K CB 1.264 33.723 32.500 -0.068 0.000 0.855 84 K HN -0.066 nan 8.250 nan 0.000 0.517 85 V N -0.759 119.081 119.914 -0.124 0.000 4.763 85 V HA -0.028 4.092 4.120 -0.000 0.000 0.146 85 V C 1.478 177.488 176.094 -0.139 0.000 1.198 85 V CA -0.243 62.001 62.300 -0.093 0.000 1.220 85 V CB -0.258 31.551 31.823 -0.024 0.000 1.571 85 V HN 0.033 nan 8.190 nan 0.000 0.595 86 L N 1.336 122.474 121.223 -0.141 0.000 2.081 86 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 86 L C 1.319 178.049 176.870 -0.232 0.000 1.080 86 L CA 1.259 56.022 54.840 -0.128 0.000 0.754 86 L CB -0.652 41.412 42.059 0.009 0.000 0.893 86 L HN 0.507 nan 8.230 nan 0.000 0.433 87 N N 1.888 120.291 118.700 -0.495 0.000 2.256 87 N HA -0.092 4.648 4.740 -0.000 0.000 0.277 87 N C -1.480 173.901 175.510 -0.216 0.000 1.362 87 N CA -0.545 52.227 53.050 -0.462 0.000 0.861 87 N CB 0.796 38.931 38.487 -0.588 0.000 1.136 87 N HN 0.098 nan 8.380 nan 0.000 0.492 88 P HA -0.072 nan 4.420 nan 0.000 0.239 88 P C 0.396 177.654 177.300 -0.070 0.000 1.184 88 P CA 0.860 63.917 63.100 -0.070 0.000 0.760 88 P CB 0.301 31.984 31.700 -0.029 0.000 0.884 89 E N -0.293 119.853 120.200 -0.091 0.000 2.481 89 E HA 0.137 4.487 4.350 -0.000 0.000 0.198 89 E C 0.319 176.866 176.600 -0.089 0.000 1.027 89 E CA -0.184 56.170 56.400 -0.077 0.000 0.900 89 E CB -0.083 29.578 29.700 -0.066 0.000 0.993 89 E HN 0.242 nan 8.360 nan 0.000 0.482 90 L N 2.657 123.818 121.223 -0.103 0.000 2.363 90 L HA 0.251 4.591 4.340 -0.000 0.000 0.286 90 L C -0.029 176.787 176.870 -0.090 0.000 1.106 90 L CA -0.218 54.563 54.840 -0.098 0.000 0.859 90 L CB 0.437 42.432 42.059 -0.107 0.000 1.223 90 L HN 0.124 nan 8.230 nan 0.000 0.446 91 I N 4.785 125.293 120.570 -0.103 0.000 2.505 91 I HA -0.005 4.165 4.170 -0.000 0.000 0.287 91 I C 0.833 176.876 176.117 -0.124 0.000 1.104 91 I CA 0.420 61.646 61.300 -0.124 0.000 1.387 91 I CB 0.302 38.199 38.000 -0.172 0.000 1.404 91 I HN 0.605 nan 8.210 nan 0.000 0.528 92 K N 4.888 125.233 120.400 -0.091 0.000 2.646 92 K HA 0.255 4.575 4.320 -0.000 0.000 0.206 92 K C 0.697 177.270 176.600 -0.045 0.000 1.069 92 K CA -0.320 55.935 56.287 -0.053 0.000 1.067 92 K CB 1.136 33.621 32.500 -0.024 0.000 0.807 92 K HN 0.804 nan 8.250 nan 0.000 0.482 93 G N 2.078 110.820 108.800 -0.097 0.000 2.630 93 G HA2 0.280 4.240 3.960 -0.000 0.000 0.223 93 G HA3 0.280 4.240 3.960 -0.000 0.000 0.223 93 G C -2.222 172.634 174.900 -0.073 0.000 1.434 93 G CA -0.691 44.365 45.100 -0.073 0.000 1.057 93 G HN -0.013 nan 8.290 nan 0.000 0.570 94 P HA 0.204 nan 4.420 nan 0.000 0.276 94 P C -1.504 175.760 177.300 -0.060 0.000 1.252 94 P CA -0.404 62.716 63.100 0.033 0.000 0.802 94 P CB 1.051 32.772 31.700 0.034 0.000 1.035 95 W N 0.623 121.895 121.300 -0.047 0.000 2.335 95 W HA 0.340 4.999 4.660 -0.000 0.000 0.307 95 W C 0.928 177.434 176.519 -0.021 0.000 1.117 95 W CA -0.044 57.279 57.345 -0.037 0.000 1.228 95 W CB 0.997 30.421 29.460 -0.060 0.000 1.240 95 W HN 0.270 nan 8.180 nan 0.000 0.468 96 T N 1.526 116.145 114.554 0.108 0.000 2.909 96 T HA 0.167 4.517 4.350 -0.000 0.000 0.289 96 T C 1.285 176.056 174.700 0.119 0.000 1.005 96 T CA -0.717 61.431 62.100 0.079 0.000 1.084 96 T CB 1.212 70.091 68.868 0.018 0.000 0.975 96 T HN 0.368 nan 8.240 nan 0.000 0.509 97 K N 2.641 123.095 120.400 0.090 0.000 2.189 97 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 97 K C 1.753 178.410 176.600 0.094 0.000 1.046 97 K CA 1.766 58.106 56.287 0.087 0.000 0.928 97 K CB -0.452 32.083 32.500 0.058 0.000 0.720 97 K HN 0.749 nan 8.250 nan 0.000 0.458 98 E N 0.935 121.182 120.200 0.078 0.000 2.028 98 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 98 E C 2.118 178.783 176.600 0.108 0.000 0.984 98 E CA 0.980 57.424 56.400 0.074 0.000 0.800 98 E CB -0.172 29.556 29.700 0.045 0.000 0.758 98 E HN 0.385 nan 8.360 nan 0.000 0.448 99 E N 0.489 120.758 120.200 0.115 0.000 2.049 99 E HA -0.227 4.123 4.350 -0.000 0.000 0.198 99 E C 1.534 178.334 176.600 0.333 0.000 1.007 99 E CA 1.452 57.954 56.400 0.170 0.000 0.809 99 E CB -0.046 29.691 29.700 0.062 0.000 0.749 99 E HN 0.229 nan 8.360 nan 0.000 0.450 100 D N -0.102 120.512 120.400 0.356 0.000 2.178 100 D HA -0.161 4.479 4.640 -0.000 0.000 0.201 100 D C 1.944 178.367 176.300 0.205 0.000 0.980 100 D CA 0.864 55.041 54.000 0.296 0.000 0.842 100 D CB -0.143 40.773 40.800 0.194 0.000 0.948 100 D HN 0.085 nan 8.370 nan 0.000 0.472 101 Q N 0.575 120.472 119.800 0.162 0.000 2.046 101 Q HA -0.096 4.244 4.340 -0.000 0.000 0.200 101 Q C 2.065 178.137 176.000 0.119 0.000 0.975 101 Q CA 1.245 57.120 55.803 0.120 0.000 0.836 101 Q CB -0.052 28.739 28.738 0.089 0.000 0.896 101 Q HN -0.059 nan 8.270 nan 0.000 0.428 102 R N -0.804 119.775 120.500 0.132 0.000 2.091 102 R HA -0.074 4.266 4.340 -0.000 0.000 0.238 102 R C 2.033 178.406 176.300 0.122 0.000 1.136 102 R CA 1.467 57.640 56.100 0.122 0.000 0.959 102 R CB -0.781 29.604 30.300 0.141 0.000 0.856 102 R HN 0.229 nan 8.270 nan 0.000 0.437 103 V N 0.501 120.525 119.914 0.183 0.000 2.343 103 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 103 V C 2.215 178.395 176.094 0.144 0.000 1.051 103 V CA 1.913 64.327 62.300 0.189 0.000 1.036 103 V CB -0.400 31.599 31.823 0.294 0.000 0.654 103 V HN 0.295 nan 8.190 nan 0.000 0.451 104 I N -0.230 120.455 120.570 0.193 0.000 2.315 104 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 104 I C 2.526 178.691 176.117 0.081 0.000 1.117 104 I CA 1.615 63.050 61.300 0.225 0.000 1.404 104 I CB -0.375 37.753 38.000 0.213 0.000 1.071 104 I HN 0.266 nan 8.210 nan 0.000 0.419 105 K N 1.495 121.915 120.400 0.034 0.000 2.001 105 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 105 K C 2.122 178.639 176.600 -0.138 0.000 1.048 105 K CA 1.329 57.595 56.287 -0.036 0.000 0.932 105 K CB -0.133 32.358 32.500 -0.016 0.000 0.715 105 K HN 0.144 nan 8.250 nan 0.000 0.437 106 L N 0.232 121.373 121.223 -0.137 0.000 1.955 106 L HA -0.225 4.115 4.340 -0.000 0.000 0.213 106 L C 2.299 178.986 176.870 -0.304 0.000 1.072 106 L CA 1.271 55.972 54.840 -0.231 0.000 0.755 106 L CB -0.598 41.364 42.059 -0.161 0.000 0.888 106 L HN 0.053 nan 8.230 nan 0.000 0.432 107 V N -0.405 119.312 119.914 -0.327 0.000 2.546 107 V HA -0.350 3.770 4.120 -0.000 0.000 0.254 107 V C 2.391 178.229 176.094 -0.427 0.000 1.076 107 V CA 2.047 64.017 62.300 -0.549 0.000 1.087 107 V CB -0.573 30.678 31.823 -0.954 0.000 0.674 107 V HN 0.542 nan 8.190 nan 0.000 0.470 108 Q N -0.358 119.287 119.800 -0.258 0.000 2.269 108 Q HA -0.132 4.208 4.340 -0.000 0.000 0.201 108 Q C 2.301 178.178 176.000 -0.206 0.000 0.946 108 Q CA 1.300 57.010 55.803 -0.155 0.000 0.877 108 Q CB 0.036 28.742 28.738 -0.053 0.000 0.963 108 Q HN 0.618 nan 8.270 nan 0.000 0.472 109 K N -1.055 119.142 120.400 -0.338 0.000 2.166 109 K HA -0.049 4.271 4.320 -0.000 0.000 0.201 109 K C 0.510 176.823 176.600 -0.477 0.000 1.052 109 K CA 0.708 56.706 56.287 -0.482 0.000 0.969 109 K CB 0.337 32.375 32.500 -0.770 0.000 0.761 109 K HN 0.212 nan 8.250 nan 0.000 0.459 110 Y N -0.079 120.107 120.300 -0.189 0.000 2.481 110 Y HA 0.347 4.897 4.550 -0.000 0.000 0.247 110 Y C 0.530 176.277 175.900 -0.255 0.000 1.151 110 Y CA -0.089 57.887 58.100 -0.207 0.000 1.238 110 Y CB 0.943 39.263 38.460 -0.234 0.000 1.179 110 Y HN 0.220 nan 8.280 nan 0.000 0.524 111 G N 1.633 110.322 108.800 -0.186 0.000 2.699 111 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.686 111 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.686 111 G C -2.650 171.971 174.900 -0.465 0.000 1.301 111 G CA -0.922 44.029 45.100 -0.250 0.000 0.816 111 G HN -0.035 nan 8.290 nan 0.000 0.595 112 P HA 0.213 nan 4.420 nan 0.000 0.225 112 P C -0.027 176.971 177.300 -0.504 0.000 1.768 112 P CA 0.405 63.139 63.100 -0.611 0.000 0.943 112 P CB -0.598 30.954 31.700 -0.248 0.000 1.936 113 K N -0.575 119.300 120.400 -0.875 0.000 2.428 113 K HA 0.501 4.821 4.320 -0.000 0.000 0.279 113 K C -0.442 175.630 176.600 -0.879 0.000 1.041 113 K CA -1.230 54.627 56.287 -0.717 0.000 0.887 113 K CB 0.851 33.199 32.500 -0.253 0.000 1.535 113 K HN -0.222 nan 8.250 nan 0.000 0.417 114 R N -0.193 120.029 120.500 -0.464 0.000 3.264 114 R HA -0.172 4.168 4.340 -0.000 0.000 0.251 114 R C -0.405 175.694 176.300 -0.336 0.000 0.971 114 R CA 0.968 56.890 56.100 -0.296 0.000 0.658 114 R CB -2.346 27.792 30.300 -0.271 0.000 1.095 114 R HN 0.719 nan 8.270 nan 0.000 0.443 115 W N 0.076 121.358 121.300 -0.030 0.000 2.425 115 W HA -0.107 4.553 4.660 -0.000 0.000 0.277 115 W C 2.265 178.788 176.519 0.006 0.000 1.231 115 W CA 1.182 58.515 57.345 -0.019 0.000 1.248 115 W CB -0.130 29.331 29.460 0.001 0.000 1.117 115 W HN 0.193 nan 8.180 nan 0.000 0.568 116 S N 0.428 116.239 115.700 0.184 0.000 2.368 116 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 116 S C 1.892 176.542 174.600 0.084 0.000 1.030 116 S CA 1.559 59.834 58.200 0.126 0.000 0.999 116 S CB -0.773 62.482 63.200 0.091 0.000 0.844 116 S HN 0.070 nan 8.310 nan 0.000 0.459 117 V N 2.275 122.205 119.914 0.026 0.000 2.244 117 V HA -0.124 3.996 4.120 -0.000 0.000 0.244 117 V C 2.136 178.243 176.094 0.022 0.000 1.042 117 V CA 1.427 63.730 62.300 0.005 0.000 1.006 117 V CB -0.696 31.082 31.823 -0.074 0.000 0.641 117 V HN 0.432 nan 8.190 nan 0.000 0.446 118 I N 0.702 121.234 120.570 -0.062 0.000 2.185 118 I HA -0.342 3.828 4.170 -0.000 0.000 0.246 118 I C 2.686 178.862 176.117 0.097 0.000 1.088 118 I CA 1.726 62.979 61.300 -0.079 0.000 1.347 118 I CB -0.636 37.282 38.000 -0.137 0.000 1.041 118 I HN 0.346 nan 8.210 nan 0.000 0.415 119 A N 0.514 123.430 122.820 0.160 0.000 1.940 119 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 119 A C 2.222 179.903 177.584 0.163 0.000 1.176 119 A CA 1.493 53.642 52.037 0.186 0.000 0.631 119 A CB -0.392 18.713 19.000 0.175 0.000 0.814 119 A HN 0.244 nan 8.150 nan 0.000 0.446 120 K N -0.101 120.398 120.400 0.164 0.000 2.286 120 K HA -0.156 4.164 4.320 -0.000 0.000 0.203 120 K C 1.186 177.881 176.600 0.158 0.000 1.045 120 K CA 1.257 57.630 56.287 0.145 0.000 0.935 120 K CB -0.568 32.015 32.500 0.139 0.000 0.737 120 K HN 0.761 nan 8.250 nan 0.000 0.460 121 H N -0.671 118.426 119.070 0.045 0.000 2.543 121 H HA 0.081 4.637 4.556 -0.000 0.000 0.269 121 H C -0.376 174.981 175.328 0.047 0.000 1.005 121 H CA -0.053 56.022 56.048 0.045 0.000 1.146 121 H CB 0.280 30.077 29.762 0.058 0.000 1.353 121 H HN -0.112 nan 8.280 nan 0.000 0.595 122 L N 1.527 122.839 121.223 0.147 0.000 2.457 122 L HA 0.156 4.496 4.340 -0.000 0.000 0.266 122 L C 0.054 176.933 176.870 0.016 0.000 0.979 122 L CA -0.359 54.528 54.840 0.079 0.000 0.857 122 L CB 2.047 44.171 42.059 0.108 0.000 1.213 122 L HN -0.067 nan 8.230 nan 0.000 0.418 123 K N 2.265 122.655 120.400 -0.017 0.000 2.453 123 K HA 0.288 4.608 4.320 -0.000 0.000 0.280 123 K C 1.220 177.776 176.600 -0.073 0.000 1.045 123 K CA 1.348 57.611 56.287 -0.039 0.000 1.059 123 K CB 0.179 32.652 32.500 -0.044 0.000 0.901 123 K HN 0.826 nan 8.250 nan 0.000 0.475 124 G N 3.910 112.671 108.800 -0.064 0.000 2.320 124 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.242 124 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.242 124 G C -0.153 174.696 174.900 -0.084 0.000 1.033 124 G CA -0.201 44.847 45.100 -0.087 0.000 0.620 124 G HN 0.582 nan 8.290 nan 0.000 0.517 125 R N 1.151 121.607 120.500 -0.074 0.000 2.410 125 R HA 0.637 4.977 4.340 -0.000 0.000 0.288 125 R C 0.932 177.266 176.300 0.057 0.000 1.051 125 R CA -0.351 55.738 56.100 -0.018 0.000 1.021 125 R CB 0.786 31.080 30.300 -0.009 0.000 1.032 125 R HN 0.773 nan 8.270 nan 0.000 0.481 126 I N -2.211 118.406 120.570 0.078 0.000 2.676 126 I HA 0.447 4.617 4.170 -0.000 0.000 0.309 126 I C 1.372 177.572 176.117 0.138 0.000 0.990 126 I CA -0.711 60.640 61.300 0.084 0.000 1.168 126 I CB 1.504 39.529 38.000 0.041 0.000 1.343 126 I HN 0.542 nan 8.210 nan 0.000 0.482 127 G N 2.527 111.418 108.800 0.151 0.000 2.556 127 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.220 127 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.220 127 G C 1.440 176.423 174.900 0.139 0.000 1.156 127 G CA 1.375 46.610 45.100 0.225 0.000 0.766 127 G HN 0.859 nan 8.290 nan 0.000 0.583 128 K N -0.005 120.433 120.400 0.063 0.000 2.032 128 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 128 K C 2.778 179.356 176.600 -0.035 0.000 1.048 128 K CA 1.717 57.992 56.287 -0.021 0.000 0.927 128 K CB -0.190 32.308 32.500 -0.003 0.000 0.712 128 K HN 0.462 nan 8.250 nan 0.000 0.441 129 Q N -0.297 119.544 119.800 0.067 0.000 2.061 129 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 129 Q C 2.423 178.486 176.000 0.104 0.000 0.984 129 Q CA 1.730 57.623 55.803 0.150 0.000 0.846 129 Q CB -0.211 28.714 28.738 0.312 0.000 0.902 129 Q HN 0.447 nan 8.270 nan 0.000 0.421 130 C N 0.366 119.770 119.300 0.174 0.000 2.432 130 C HA -0.131 4.329 4.460 -0.000 0.000 0.277 130 C C 2.706 177.531 174.990 -0.274 0.000 1.249 130 C CA 0.774 59.871 59.018 0.132 0.000 1.725 130 C CB -0.992 26.991 27.740 0.405 0.000 2.028 130 C HN 0.507 nan 8.230 nan 0.000 0.477 131 R N 1.295 121.401 120.500 -0.657 0.000 2.080 131 R HA -0.210 4.130 4.340 -0.000 0.000 0.236 131 R C 2.173 178.100 176.300 -0.623 0.000 1.137 131 R CA 2.154 57.366 56.100 -1.481 0.000 0.943 131 R CB -0.495 28.909 30.300 -1.495 0.000 0.846 131 R HN 0.648 nan 8.270 nan 0.000 0.431 132 E N -0.257 119.749 120.200 -0.323 0.000 2.110 132 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 132 E C 2.083 178.582 176.600 -0.168 0.000 0.988 132 E CA 1.165 57.476 56.400 -0.148 0.000 0.804 132 E CB 0.027 29.673 29.700 -0.089 0.000 0.745 132 E HN 0.140 nan 8.360 nan 0.000 0.458 133 R N 0.364 120.663 120.500 -0.335 0.000 2.092 133 R HA -0.132 4.208 4.340 -0.000 0.000 0.231 133 R C 2.050 178.193 176.300 -0.262 0.000 1.119 133 R CA 1.661 57.448 56.100 -0.521 0.000 0.970 133 R CB -0.760 28.800 30.300 -1.233 0.000 0.864 133 R HN 0.475 nan 8.270 nan 0.000 0.440 134 W N 0.502 121.583 121.300 -0.365 0.000 2.407 134 W HA -0.146 4.514 4.660 -0.000 0.000 0.305 134 W C 1.064 177.479 176.519 -0.173 0.000 1.196 134 W CA 1.771 58.973 57.345 -0.237 0.000 1.311 134 W CB -0.667 28.684 29.460 -0.182 0.000 1.135 134 W HN 0.280 nan 8.180 nan 0.000 0.514 135 H N 0.294 119.303 119.070 -0.102 0.000 2.423 135 H HA -0.111 4.445 4.556 -0.000 0.000 0.297 135 H C 1.773 176.965 175.328 -0.226 0.000 1.075 135 H CA 1.877 57.820 56.048 -0.175 0.000 1.342 135 H CB 0.089 29.843 29.762 -0.013 0.000 1.395 135 H HN 0.082 nan 8.280 nan 0.000 0.530 136 N N -0.981 117.696 118.700 -0.038 0.000 2.409 136 N HA -0.023 4.717 4.740 -0.000 0.000 0.174 136 N C 0.810 176.094 175.510 -0.376 0.000 1.037 136 N CA 0.862 53.828 53.050 -0.140 0.000 0.898 136 N CB 0.452 38.921 38.487 -0.031 0.000 1.010 136 N HN 0.499 nan 8.380 nan 0.000 0.445 137 H N -0.946 117.965 119.070 -0.265 0.000 2.348 137 H HA 0.344 4.900 4.556 -0.000 0.000 0.233 137 H C 1.701 176.856 175.328 -0.290 0.000 0.889 137 H CA 0.067 55.965 56.048 -0.250 0.000 1.034 137 H CB 0.149 29.777 29.762 -0.223 0.000 1.393 137 H HN -0.100 nan 8.280 nan 0.000 0.422 138 L N 0.461 121.555 121.223 -0.214 0.000 2.209 138 L HA 0.035 4.375 4.340 -0.000 0.000 0.207 138 L C 0.857 177.358 176.870 -0.616 0.000 1.094 138 L CA 0.271 54.949 54.840 -0.270 0.000 0.790 138 L CB -0.339 41.684 42.059 -0.060 0.000 0.932 138 L HN 0.246 nan 8.230 nan 0.000 0.447 139 N N 2.464 120.444 118.700 -1.200 0.000 2.411 139 N HA -0.049 4.691 4.740 -0.000 0.000 0.265 139 N C -1.417 173.737 175.510 -0.592 0.000 1.266 139 N CA -0.896 51.274 53.050 -1.468 0.000 0.889 139 N CB 1.082 38.753 38.487 -1.360 0.000 1.069 139 N HN -0.057 nan 8.380 nan 0.000 0.476 140 P HA -0.206 nan 4.420 nan 0.000 0.216 140 P C 0.396 177.607 177.300 -0.149 0.000 1.150 140 P CA 1.381 64.377 63.100 -0.174 0.000 0.843 140 P CB 0.185 31.844 31.700 -0.069 0.000 0.787 141 E N 0.213 120.332 120.200 -0.135 0.000 2.160 141 E HA -0.062 4.288 4.350 -0.000 0.000 0.195 141 E C 0.951 177.473 176.600 -0.131 0.000 0.991 141 E CA 0.333 56.676 56.400 -0.096 0.000 0.810 141 E CB -1.249 28.423 29.700 -0.047 0.000 0.742 141 E HN 0.160 nan 8.360 nan 0.000 0.466 142 V N 3.040 122.842 119.914 -0.187 0.000 2.475 142 V HA -0.096 4.024 4.120 -0.000 0.000 0.292 142 V C 0.618 176.590 176.094 -0.203 0.000 1.003 142 V CA 0.528 62.707 62.300 -0.203 0.000 1.120 142 V CB -0.311 31.358 31.823 -0.256 0.000 0.937 142 V HN 0.046 nan 8.190 nan 0.000 0.476 143 K N 5.090 125.363 120.400 -0.211 0.000 2.298 143 K HA 0.287 4.607 4.320 -0.000 0.000 0.280 143 K C 0.642 177.072 176.600 -0.284 0.000 1.032 143 K CA -0.402 55.747 56.287 -0.230 0.000 0.958 143 K CB 0.728 33.081 32.500 -0.246 0.000 0.978 143 K HN 0.339 nan 8.250 nan 0.000 0.472 144 K N 1.605 121.859 120.400 -0.244 0.000 2.455 144 K HA 0.110 4.430 4.320 -0.000 0.000 0.206 144 K C -0.179 176.274 176.600 -0.245 0.000 1.027 144 K CA 0.025 56.166 56.287 -0.244 0.000 1.113 144 K CB 0.826 33.221 32.500 -0.175 0.000 0.850 144 K HN 0.594 nan 8.250 nan 0.000 0.503 145 T N 1.250 115.637 114.554 -0.279 0.000 2.828 145 T HA 0.147 4.497 4.350 -0.000 0.000 0.290 145 T C 0.405 174.908 174.700 -0.329 0.000 1.019 145 T CA 0.097 62.048 62.100 -0.247 0.000 1.031 145 T CB 0.939 69.681 68.868 -0.210 0.000 1.001 145 T HN 0.017 nan 8.240 nan 0.000 0.531 146 S N 0.813 116.387 115.700 -0.210 0.000 2.572 146 S HA 0.088 4.558 4.470 -0.000 0.000 0.279 146 S C -0.290 174.199 174.600 -0.185 0.000 1.341 146 S CA -0.426 57.676 58.200 -0.163 0.000 1.043 146 S CB 0.079 63.255 63.200 -0.041 0.000 0.887 146 S HN 0.508 nan 8.310 nan 0.000 0.516 147 W N 2.556 123.779 121.300 -0.129 0.000 2.381 147 W HA 0.185 4.845 4.660 -0.000 0.000 0.321 147 W C 1.488 177.971 176.519 -0.060 0.000 1.407 147 W CA -0.416 56.827 57.345 -0.170 0.000 1.274 147 W CB -0.060 29.161 29.460 -0.399 0.000 1.310 147 W HN 0.671 nan 8.180 nan 0.000 0.551 148 T N -0.698 113.976 114.554 0.201 0.000 2.754 148 T HA 0.151 4.501 4.350 -0.000 0.000 0.286 148 T C 0.863 175.665 174.700 0.169 0.000 0.997 148 T CA -0.318 61.865 62.100 0.138 0.000 0.982 148 T CB 1.116 70.037 68.868 0.088 0.000 1.027 148 T HN 0.581 nan 8.240 nan 0.000 0.529 149 E N -0.273 119.997 120.200 0.116 0.000 2.158 149 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 149 E C 2.023 178.689 176.600 0.110 0.000 0.982 149 E CA 0.684 57.147 56.400 0.104 0.000 0.823 149 E CB -0.017 29.724 29.700 0.068 0.000 0.766 149 E HN 0.824 nan 8.360 nan 0.000 0.468 150 E N 1.794 122.055 120.200 0.102 0.000 2.038 150 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 150 E C 1.598 178.277 176.600 0.132 0.000 1.000 150 E CA 1.721 58.181 56.400 0.100 0.000 0.803 150 E CB -0.046 29.703 29.700 0.080 0.000 0.750 150 E HN 0.244 nan 8.360 nan 0.000 0.448 151 E N 0.283 120.584 120.200 0.169 0.000 2.070 151 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 151 E C 1.963 178.684 176.600 0.203 0.000 1.004 151 E CA 1.341 57.875 56.400 0.224 0.000 0.805 151 E CB -0.243 29.683 29.700 0.376 0.000 0.744 151 E HN 0.403 nan 8.360 nan 0.000 0.451 152 D N 0.322 120.840 120.400 0.197 0.000 2.116 152 D HA -0.203 4.437 4.640 -0.000 0.000 0.193 152 D C 1.997 178.412 176.300 0.192 0.000 0.998 152 D CA 0.946 55.052 54.000 0.176 0.000 0.836 152 D CB -0.244 40.644 40.800 0.147 0.000 0.951 152 D HN 0.112 nan 8.370 nan 0.000 0.449 153 R N 0.755 121.354 120.500 0.165 0.000 2.083 153 R HA -0.136 4.204 4.340 -0.000 0.000 0.237 153 R C 2.565 178.985 176.300 0.200 0.000 1.137 153 R CA 0.992 57.202 56.100 0.182 0.000 0.951 153 R CB -0.332 30.046 30.300 0.129 0.000 0.851 153 R HN 0.176 nan 8.270 nan 0.000 0.434 154 I N 0.695 121.360 120.570 0.158 0.000 2.163 154 I HA -0.325 3.844 4.170 -0.000 0.000 0.243 154 I C 2.404 178.603 176.117 0.138 0.000 1.085 154 I CA 1.408 62.785 61.300 0.129 0.000 1.347 154 I CB -0.356 37.715 38.000 0.118 0.000 1.044 154 I HN 0.234 nan 8.210 nan 0.000 0.408 155 I N -0.009 120.668 120.570 0.178 0.000 2.099 155 I HA -0.376 3.794 4.170 -0.000 0.000 0.239 155 I C 2.722 178.979 176.117 0.234 0.000 1.066 155 I CA 1.962 63.379 61.300 0.196 0.000 1.324 155 I CB -0.663 37.473 38.000 0.228 0.000 1.037 155 I HN 0.198 nan 8.210 nan 0.000 0.401 156 Y N 1.453 121.886 120.300 0.222 0.000 2.114 156 Y HA -0.393 4.157 4.550 -0.000 0.000 0.282 156 Y C 2.849 178.851 175.900 0.170 0.000 1.165 156 Y CA 2.308 60.571 58.100 0.271 0.000 1.148 156 Y CB -0.350 38.234 38.460 0.206 0.000 0.972 156 Y HN 0.187 nan 8.280 nan 0.000 0.504 157 Q N 0.240 120.042 119.800 0.004 0.000 2.030 157 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 157 Q C 2.364 178.282 176.000 -0.136 0.000 0.986 157 Q CA 1.979 57.716 55.803 -0.110 0.000 0.843 157 Q CB -0.486 28.273 28.738 0.034 0.000 0.904 157 Q HN 0.602 nan 8.270 nan 0.000 0.420 158 A N 0.440 123.223 122.820 -0.062 0.000 1.933 158 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 158 A C 2.074 179.553 177.584 -0.176 0.000 1.175 158 A CA 1.616 53.597 52.037 -0.093 0.000 0.628 158 A CB -1.078 17.895 19.000 -0.046 0.000 0.814 158 A HN 0.666 nan 8.150 nan 0.000 0.444 159 H N -0.164 118.733 119.070 -0.287 0.000 2.421 159 H HA -0.073 4.483 4.556 -0.000 0.000 0.298 159 H C 1.981 177.093 175.328 -0.359 0.000 1.087 159 H CA 1.877 57.661 56.048 -0.440 0.000 1.330 159 H CB 0.020 29.346 29.762 -0.727 0.000 1.388 159 H HN 0.450 nan 8.280 nan 0.000 0.526 160 K N 0.274 120.553 120.400 -0.202 0.000 2.057 160 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 160 K C 2.422 178.907 176.600 -0.191 0.000 1.049 160 K CA 1.174 57.347 56.287 -0.189 0.000 0.931 160 K CB 0.190 32.522 32.500 -0.279 0.000 0.714 160 K HN 0.091 nan 8.250 nan 0.000 0.440 161 R N -0.271 120.106 120.500 -0.205 0.000 2.052 161 R HA 0.113 4.453 4.340 -0.000 0.000 0.226 161 R C 2.132 178.294 176.300 -0.230 0.000 1.145 161 R CA 1.364 57.356 56.100 -0.180 0.000 0.952 161 R CB -0.381 29.832 30.300 -0.145 0.000 0.847 161 R HN 0.119 nan 8.270 nan 0.000 0.431 162 L N -1.147 119.897 121.223 -0.299 0.000 2.209 162 L HA 0.262 4.602 4.340 -0.000 0.000 0.207 162 L C 1.341 177.905 176.870 -0.510 0.000 1.094 162 L CA 0.486 55.115 54.840 -0.350 0.000 0.790 162 L CB -0.584 41.279 42.059 -0.327 0.000 0.932 162 L HN 0.505 nan 8.230 nan 0.000 0.447 163 G N 0.458 108.777 108.800 -0.803 0.000 2.481 163 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.230 163 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.230 163 G C -0.151 173.908 174.900 -1.403 0.000 1.210 163 G CA -0.119 44.312 45.100 -1.114 0.000 0.936 163 G HN 0.213 nan 8.290 nan 0.000 0.583 164 N N 1.934 119.997 118.700 -1.062 0.000 3.111 164 N HA 0.151 4.891 4.740 -0.000 0.000 0.302 164 N C 0.558 175.251 175.510 -1.362 0.000 1.317 164 N CA 0.237 52.397 53.050 -1.485 0.000 1.151 164 N CB -0.068 37.947 38.487 -0.787 0.000 1.456 164 N HN 0.392 nan 8.380 nan 0.000 0.547 165 R N -0.117 119.768 120.500 -1.025 0.000 3.785 165 R HA 0.117 4.456 4.340 -0.000 0.000 0.255 165 R C 0.480 176.533 176.300 -0.411 0.000 1.485 165 R CA -0.322 55.432 56.100 -0.577 0.000 1.555 165 R CB -0.135 29.939 30.300 -0.377 0.000 1.362 165 R HN 0.432 nan 8.270 nan 0.000 0.702 166 W N 0.843 122.080 121.300 -0.104 0.000 2.318 166 W HA -0.311 4.348 4.660 -0.000 0.000 0.313 166 W C 2.303 178.793 176.519 -0.048 0.000 1.221 166 W CA 1.011 58.315 57.345 -0.068 0.000 1.266 166 W CB -0.229 29.208 29.460 -0.038 0.000 1.150 166 W HN 0.455 nan 8.180 nan 0.000 0.496 167 A N 0.396 123.312 122.820 0.160 0.000 1.892 167 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 167 A C 1.810 179.413 177.584 0.032 0.000 1.188 167 A CA 2.229 54.312 52.037 0.076 0.000 0.631 167 A CB -0.890 18.130 19.000 0.033 0.000 0.822 167 A HN 0.286 nan 8.150 nan 0.000 0.447 168 E N 0.217 120.407 120.200 -0.017 0.000 2.023 168 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 168 E C 1.785 178.376 176.600 -0.014 0.000 1.003 168 E CA 1.583 57.959 56.400 -0.040 0.000 0.809 168 E CB -0.439 29.202 29.700 -0.098 0.000 0.755 168 E HN 0.620 nan 8.360 nan 0.000 0.449 169 I N 0.431 120.994 120.570 -0.012 0.000 2.248 169 I HA -0.325 3.845 4.170 -0.000 0.000 0.248 169 I C 2.280 178.445 176.117 0.081 0.000 1.107 169 I CA 1.097 62.416 61.300 0.031 0.000 1.373 169 I CB -0.473 37.568 38.000 0.068 0.000 1.055 169 I HN 0.146 nan 8.210 nan 0.000 0.418 170 A N 0.887 123.770 122.820 0.104 0.000 2.024 170 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 170 A C 2.242 179.867 177.584 0.068 0.000 1.164 170 A CA 1.643 53.742 52.037 0.103 0.000 0.643 170 A CB -0.471 18.586 19.000 0.094 0.000 0.806 170 A HN 0.404 nan 8.150 nan 0.000 0.451 171 K N -0.440 119.987 120.400 0.045 0.000 2.283 171 K HA 0.061 4.381 4.320 -0.000 0.000 0.202 171 K C 1.433 178.054 176.600 0.035 0.000 1.048 171 K CA 0.949 57.255 56.287 0.031 0.000 0.948 171 K CB -0.239 32.271 32.500 0.016 0.000 0.742 171 K HN 0.516 nan 8.250 nan 0.000 0.458 172 L N 0.675 121.925 121.223 0.045 0.000 2.341 172 L HA 0.048 4.388 4.340 -0.000 0.000 0.214 172 L C 0.595 177.506 176.870 0.067 0.000 1.115 172 L CA 0.268 55.137 54.840 0.049 0.000 0.820 172 L CB -0.074 42.014 42.059 0.048 0.000 0.944 172 L HN 0.068 nan 8.230 nan 0.000 0.452 173 L N 0.425 121.700 121.223 0.085 0.000 2.276 173 L HA 0.264 4.604 4.340 -0.000 0.000 0.286 173 L C -1.369 175.538 176.870 0.061 0.000 1.024 173 L CA -1.762 53.139 54.840 0.101 0.000 0.826 173 L CB 0.974 43.139 42.059 0.178 0.000 1.211 173 L HN -0.200 nan 8.230 nan 0.000 0.422 174 P HA -0.242 nan 4.420 nan 0.000 0.214 174 P C 0.963 178.257 177.300 -0.009 0.000 1.099 174 P CA 1.554 64.660 63.100 0.010 0.000 0.976 174 P CB 0.211 31.910 31.700 -0.000 0.000 0.774 175 G N -1.847 106.928 108.800 -0.041 0.000 4.222 175 G HA2 0.144 4.104 3.960 -0.000 0.000 0.301 175 G HA3 0.144 4.104 3.960 -0.000 0.000 0.301 175 G C -0.091 174.747 174.900 -0.104 0.000 1.171 175 G CA -0.243 44.812 45.100 -0.074 0.000 0.937 175 G HN 0.027 nan 8.290 nan 0.000 0.557 176 R N 0.997 121.470 120.500 -0.045 0.000 2.445 176 R HA 0.443 4.783 4.340 -0.000 0.000 0.308 176 R C 0.092 176.411 176.300 0.030 0.000 0.961 176 R CA -0.453 55.636 56.100 -0.018 0.000 0.862 176 R CB 1.173 31.555 30.300 0.137 0.000 1.144 176 R HN 0.290 nan 8.270 nan 0.000 0.447 177 T N -1.962 112.594 114.554 0.003 0.000 2.913 177 T HA 0.039 4.389 4.350 -0.000 0.000 0.287 177 T C 1.151 175.881 174.700 0.050 0.000 1.008 177 T CA -0.663 61.439 62.100 0.003 0.000 1.067 177 T CB 0.957 69.799 68.868 -0.043 0.000 0.996 177 T HN 0.559 nan 8.240 nan 0.000 0.513 178 D N 1.683 122.114 120.400 0.051 0.000 2.149 178 D HA -0.264 4.376 4.640 -0.000 0.000 0.194 178 D C 1.563 177.867 176.300 0.006 0.000 1.001 178 D CA 1.570 55.628 54.000 0.097 0.000 0.849 178 D CB -0.747 40.129 40.800 0.127 0.000 0.939 178 D HN 0.605 nan 8.370 nan 0.000 0.449 179 N N 0.781 119.465 118.700 -0.027 0.000 2.120 179 N HA -0.112 4.628 4.740 -0.000 0.000 0.188 179 N C 1.792 177.257 175.510 -0.076 0.000 1.024 179 N CA 2.205 55.206 53.050 -0.082 0.000 0.852 179 N CB -0.442 38.017 38.487 -0.046 0.000 1.003 179 N HN 0.291 nan 8.380 nan 0.000 0.424 180 A N 0.275 123.103 122.820 0.014 0.000 1.865 180 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 180 A C 2.183 179.882 177.584 0.191 0.000 1.191 180 A CA 1.461 53.593 52.037 0.158 0.000 0.623 180 A CB -0.851 18.288 19.000 0.232 0.000 0.826 180 A HN 0.295 nan 8.150 nan 0.000 0.444 181 I N -0.007 120.630 120.570 0.112 0.000 2.127 181 I HA -0.256 3.914 4.170 -0.000 0.000 0.241 181 I C 2.413 178.302 176.117 -0.379 0.000 1.075 181 I CA 1.956 63.221 61.300 -0.058 0.000 1.334 181 I CB -0.376 37.674 38.000 0.084 0.000 1.040 181 I HN 0.319 nan 8.210 nan 0.000 0.405 182 K N 0.438 120.374 120.400 -0.773 0.000 2.089 182 K HA -0.265 4.055 4.320 -0.000 0.000 0.210 182 K C 1.953 178.227 176.600 -0.543 0.000 1.048 182 K CA 1.848 57.333 56.287 -1.338 0.000 0.926 182 K CB -0.136 31.646 32.500 -1.195 0.000 0.714 182 K HN 0.336 nan 8.250 nan 0.000 0.448 183 N N 0.056 118.600 118.700 -0.261 0.000 2.109 183 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 183 N C 1.777 177.257 175.510 -0.050 0.000 1.034 183 N CA 1.226 54.218 53.050 -0.096 0.000 0.846 183 N CB -0.781 37.703 38.487 -0.004 0.000 1.010 183 N HN 0.329 nan 8.380 nan 0.000 0.425 184 H N 0.452 119.430 119.070 -0.152 0.000 2.319 184 H HA -0.168 4.388 4.556 -0.000 0.000 0.297 184 H C 1.973 177.164 175.328 -0.228 0.000 1.097 184 H CA 2.053 57.932 56.048 -0.281 0.000 1.285 184 H CB -0.443 28.851 29.762 -0.780 0.000 1.368 184 H HN 0.406 nan 8.280 nan 0.000 0.495 185 W N 1.257 122.320 121.300 -0.395 0.000 2.354 185 W HA -0.171 4.489 4.660 -0.000 0.000 0.315 185 W C 1.328 177.698 176.519 -0.250 0.000 1.206 185 W CA 1.372 58.518 57.345 -0.331 0.000 1.290 185 W CB -0.480 28.866 29.460 -0.189 0.000 1.152 185 W HN 0.235 nan 8.180 nan 0.000 0.489 186 N N 0.649 119.330 118.700 -0.031 0.000 2.519 186 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 186 N C 1.371 176.786 175.510 -0.158 0.000 1.062 186 N CA 1.683 54.694 53.050 -0.065 0.000 0.910 186 N CB 0.024 38.519 38.487 0.013 0.000 0.958 186 N HN 0.318 nan 8.380 nan 0.000 0.445 187 S N -1.685 113.895 115.700 -0.201 0.000 3.657 187 S HA 0.136 4.606 4.470 -0.000 0.000 0.183 187 S C 1.645 176.090 174.600 -0.259 0.000 0.995 187 S CA 0.298 58.392 58.200 -0.177 0.000 1.333 187 S CB -0.250 62.893 63.200 -0.094 0.000 1.197 187 S HN 0.022 nan 8.310 nan 0.000 0.856 188 T N 3.030 117.450 114.554 -0.224 0.000 2.634 188 T HA -0.279 4.071 4.350 -0.000 0.000 0.256 188 T C 1.778 176.229 174.700 -0.416 0.000 1.131 188 T CA 2.515 64.457 62.100 -0.262 0.000 1.149 188 T CB -0.909 67.835 68.868 -0.207 0.000 0.849 188 T HN 0.371 nan 8.240 nan 0.000 0.457 189 M N 0.058 119.255 119.600 -0.671 0.000 2.358 189 M HA -0.000 4.479 4.480 -0.000 0.000 0.264 189 M C 1.198 177.114 176.300 -0.640 0.000 1.064 189 M CA 0.801 55.699 55.300 -0.670 0.000 1.093 189 M CB -0.102 32.053 32.600 -0.742 0.000 1.401 189 M HN 0.038 nan 8.290 nan 0.000 0.440 190 R N 1.560 121.687 120.500 -0.622 0.000 2.210 190 R HA 0.113 4.453 4.340 -0.000 0.000 0.338 190 R C -0.526 175.561 176.300 -0.354 0.000 1.062 190 R CA -0.109 55.643 56.100 -0.580 0.000 0.902 190 R CB 0.507 30.471 30.300 -0.559 0.000 1.050 190 R HN 0.063 nan 8.270 nan 0.000 0.461 191 R N 0.000 120.312 120.500 -0.314 0.000 2.786 191 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 191 R CA 0.000 55.973 56.100 -0.211 0.000 0.921 191 R CB 0.000 30.183 30.300 -0.194 0.000 0.687 191 R HN 0.000 nan 8.270 nan 0.000 0.535