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 3l34_1_G DATA FIRST_RESID 39 DATA SEQUENCE SNAQEQRXSH HYATIEVSQQ LRQLLGDQLV ILLRETPDGQ ALERSQNDFR DATA SEQUENCE RVLEQGRANT VDSAEQAALD GVRDAYLQLQ AHTPALLEAP XADNDGFSEA DATA SEQUENCE FNGLRLRLQD LQQLALAGIS E 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 39 S HA 0.000 nan 4.470 nan 0.000 0.327 39 S C 0.000 174.597 174.600 -0.004 0.000 1.055 39 S CA 0.000 58.200 58.200 0.000 0.000 1.107 39 S CB 0.000 63.201 63.200 0.002 0.000 0.593 40 N N 0.898 119.593 118.700 -0.007 0.000 2.331 40 N HA 0.080 4.820 4.740 0.001 0.000 0.180 40 N C 1.695 177.191 175.510 -0.022 0.000 1.019 40 N CA 1.615 54.657 53.050 -0.014 0.000 0.881 40 N CB -0.295 38.185 38.487 -0.012 0.000 0.972 40 N HN 0.827 nan 8.380 nan 0.000 0.435 41 A N 0.184 122.995 122.820 -0.015 0.000 1.929 41 A HA -0.132 4.188 4.320 0.001 0.000 0.216 41 A C 2.153 179.721 177.584 -0.026 0.000 1.176 41 A CA 1.259 53.285 52.037 -0.017 0.000 0.628 41 A CB -0.812 18.188 19.000 -0.000 0.000 0.816 41 A HN 0.553 nan 8.150 nan 0.000 0.444 42 Q N -0.637 119.156 119.800 -0.012 0.000 2.167 42 Q HA -0.186 4.154 4.340 0.001 0.000 0.202 42 Q C 1.533 177.523 176.000 -0.017 0.000 0.970 42 Q CA 1.462 57.264 55.803 -0.003 0.000 0.855 42 Q CB -0.014 28.730 28.738 0.010 0.000 0.911 42 Q HN 0.580 nan 8.270 nan 0.000 0.438 43 E N 0.418 120.601 120.200 -0.029 0.000 2.152 43 E HA -0.158 4.193 4.350 0.001 0.000 0.192 43 E C 1.888 178.426 176.600 -0.104 0.000 0.983 43 E CA 0.907 57.285 56.400 -0.037 0.000 0.818 43 E CB -0.088 29.596 29.700 -0.028 0.000 0.758 43 E HN 0.531 nan 8.360 nan 0.000 0.467 44 Q N 0.452 120.160 119.800 -0.152 0.000 2.119 44 Q HA -0.069 4.272 4.340 0.001 0.000 0.201 44 Q C 1.467 177.106 176.000 -0.600 0.000 0.972 44 Q CA 0.624 56.229 55.803 -0.329 0.000 0.847 44 Q CB 0.007 28.615 28.738 -0.218 0.000 0.903 44 Q HN 0.053 nan 8.270 nan 0.000 0.433 48 H N 1.325 120.340 119.070 -0.091 0.000 2.321 48 H HA 0.007 4.564 4.556 0.002 0.000 0.300 48 H C 2.036 177.270 175.328 -0.157 0.000 1.087 48 H CA 1.772 57.719 56.048 -0.169 0.000 1.319 48 H CB -0.057 29.527 29.762 -0.297 0.000 1.379 48 H HN 0.357 nan 8.280 nan 0.000 0.501 49 H N -0.401 118.722 119.070 0.087 0.000 2.357 49 H HA -0.119 4.437 4.556 0.001 0.000 0.301 49 H C 1.883 177.173 175.328 -0.064 0.000 1.082 49 H CA 1.120 57.147 56.048 -0.035 0.000 1.342 49 H CB -0.488 29.189 29.762 -0.142 0.000 1.389 49 H HN 0.410 nan 8.280 nan 0.000 0.511 50 Y N 1.084 121.458 120.300 0.122 0.000 2.224 50 Y HA -0.137 4.413 4.550 0.001 0.000 0.289 50 Y C 2.799 178.724 175.900 0.043 0.000 1.146 50 Y CA 0.906 59.045 58.100 0.064 0.000 1.182 50 Y CB -0.549 37.931 38.460 0.034 0.000 0.983 50 Y HN 0.195 nan 8.280 nan 0.000 0.524 51 A N -0.635 122.296 122.820 0.186 0.000 1.883 51 A HA -0.228 4.093 4.320 0.001 0.000 0.217 51 A C 2.327 179.955 177.584 0.073 0.000 1.186 51 A CA 2.431 54.533 52.037 0.109 0.000 0.624 51 A CB -1.257 17.797 19.000 0.090 0.000 0.822 51 A HN 0.411 nan 8.150 nan 0.000 0.444 52 T N 0.532 115.128 114.554 0.071 0.000 2.788 52 T HA -0.102 4.248 4.350 0.001 0.000 0.268 52 T C 1.797 176.520 174.700 0.039 0.000 1.044 52 T CA 1.320 63.447 62.100 0.044 0.000 1.139 52 T CB -0.316 68.586 68.868 0.057 0.000 0.867 52 T HN 0.327 nan 8.240 nan 0.000 0.454 53 I N 1.390 121.996 120.570 0.060 0.000 2.151 53 I HA -0.166 4.004 4.170 0.001 0.000 0.243 53 I C 2.665 178.814 176.117 0.052 0.000 1.080 53 I CA 1.587 62.922 61.300 0.058 0.000 1.339 53 I CB -1.118 36.943 38.000 0.103 0.000 1.039 53 I HN 0.258 nan 8.210 nan 0.000 0.409 54 E N 1.240 121.479 120.200 0.065 0.000 2.051 54 E HA -0.153 4.197 4.350 0.001 0.000 0.192 54 E C 2.223 178.819 176.600 -0.006 0.000 0.991 54 E CA 1.309 57.728 56.400 0.033 0.000 0.799 54 E CB -0.354 29.367 29.700 0.035 0.000 0.748 54 E HN 0.252 nan 8.360 nan 0.000 0.449 55 V N 0.924 120.828 119.914 -0.016 0.000 2.324 55 V HA -0.315 3.805 4.120 0.001 0.000 0.250 55 V C 2.540 178.588 176.094 -0.077 0.000 1.060 55 V CA 2.197 64.462 62.300 -0.060 0.000 1.042 55 V CB -1.033 30.754 31.823 -0.059 0.000 0.650 55 V HN 0.492 nan 8.190 nan 0.000 0.450 56 S N -0.926 114.751 115.700 -0.039 0.000 2.383 56 S HA -0.236 4.235 4.470 0.001 0.000 0.227 56 S C 1.921 176.507 174.600 -0.023 0.000 1.026 56 S CA 1.101 59.283 58.200 -0.031 0.000 0.981 56 S CB -0.380 62.818 63.200 -0.003 0.000 0.818 56 S HN 0.576 nan 8.310 nan 0.000 0.472 57 Q N 1.120 120.912 119.800 -0.012 0.000 2.079 57 Q HA -0.050 4.291 4.340 0.001 0.000 0.200 57 Q C 2.506 178.493 176.000 -0.023 0.000 0.974 57 Q CA 1.401 57.201 55.803 -0.006 0.000 0.840 57 Q CB -0.504 28.236 28.738 0.005 0.000 0.898 57 Q HN 0.723 nan 8.270 nan 0.000 0.430 58 Q N 0.143 119.914 119.800 -0.049 0.000 2.050 58 Q HA -0.098 4.243 4.340 0.001 0.000 0.202 58 Q C 2.324 178.258 176.000 -0.109 0.000 0.980 58 Q CA 0.952 56.711 55.803 -0.073 0.000 0.840 58 Q CB -0.080 28.599 28.738 -0.099 0.000 0.898 58 Q HN 0.367 nan 8.270 nan 0.000 0.424 59 L N 0.168 121.281 121.223 -0.184 0.000 2.093 59 L HA -0.165 4.176 4.340 0.001 0.000 0.208 59 L C 2.713 179.603 176.870 0.035 0.000 1.085 59 L CA 0.958 55.618 54.840 -0.298 0.000 0.755 59 L CB -0.488 41.284 42.059 -0.478 0.000 0.904 59 L HN 0.209 nan 8.230 nan 0.000 0.435 60 R N 0.538 121.063 120.500 0.042 0.000 2.081 60 R HA -0.251 4.090 4.340 0.001 0.000 0.235 60 R C 2.271 178.631 176.300 0.100 0.000 1.131 60 R CA 2.026 58.184 56.100 0.096 0.000 0.960 60 R CB -0.181 30.154 30.300 0.059 0.000 0.856 60 R HN 0.407 nan 8.270 nan 0.000 0.436 61 Q N 0.399 120.232 119.800 0.056 0.000 2.079 61 Q HA -0.105 4.235 4.340 0.001 0.000 0.200 61 Q C 2.181 178.233 176.000 0.087 0.000 0.974 61 Q CA 1.389 57.220 55.803 0.047 0.000 0.840 61 Q CB -0.028 28.718 28.738 0.014 0.000 0.898 61 Q HN 0.437 nan 8.270 nan 0.000 0.430 62 L N 0.190 121.482 121.223 0.114 0.000 2.093 62 L HA -0.145 4.196 4.340 0.001 0.000 0.208 62 L C 2.360 179.381 176.870 0.251 0.000 1.085 62 L CA 0.362 55.312 54.840 0.183 0.000 0.755 62 L CB -0.407 41.774 42.059 0.204 0.000 0.904 62 L HN 0.341 nan 8.230 nan 0.000 0.435 63 L N 0.265 121.670 121.223 0.304 0.000 2.046 63 L HA -0.057 4.283 4.340 0.001 0.000 0.208 63 L C 2.340 179.324 176.870 0.190 0.000 1.077 63 L CA 2.118 57.086 54.840 0.212 0.000 0.747 63 L CB -1.201 40.994 42.059 0.228 0.000 0.896 63 L HN 0.126 nan 8.230 nan 0.000 0.432 64 G N -1.012 107.909 108.800 0.202 0.000 2.440 64 G HA2 -0.287 3.674 3.960 0.001 0.000 0.218 64 G HA3 -0.287 3.674 3.960 0.001 0.000 0.218 64 G C 1.266 176.303 174.900 0.228 0.000 1.154 64 G CA 0.889 46.139 45.100 0.249 0.000 0.767 64 G HN 0.438 nan 8.290 nan 0.000 0.552 65 D N 0.413 120.903 120.400 0.150 0.000 2.123 65 D HA -0.094 4.547 4.640 0.001 0.000 0.196 65 D C 2.679 179.060 176.300 0.134 0.000 0.992 65 D CA 0.969 55.043 54.000 0.124 0.000 0.833 65 D CB -0.310 40.549 40.800 0.099 0.000 0.954 65 D HN 0.418 nan 8.370 nan 0.000 0.455 66 Q N -0.023 119.857 119.800 0.134 0.000 2.050 66 Q HA -0.060 4.281 4.340 0.001 0.000 0.202 66 Q C 2.525 178.588 176.000 0.106 0.000 0.980 66 Q CA 0.657 56.524 55.803 0.107 0.000 0.840 66 Q CB -0.096 28.695 28.738 0.089 0.000 0.898 66 Q HN 0.301 nan 8.270 nan 0.000 0.424 67 L N 0.024 121.328 121.223 0.135 0.000 2.083 67 L HA -0.186 4.155 4.340 0.001 0.000 0.209 67 L C 2.334 179.294 176.870 0.149 0.000 1.083 67 L CA 0.695 55.594 54.840 0.098 0.000 0.752 67 L CB -0.346 41.737 42.059 0.040 0.000 0.899 67 L HN 0.132 nan 8.230 nan 0.000 0.433 68 V N 0.361 120.438 119.914 0.272 0.000 2.282 68 V HA -0.345 3.776 4.120 0.001 0.000 0.249 68 V C 2.290 178.473 176.094 0.150 0.000 1.057 68 V CA 2.081 64.536 62.300 0.259 0.000 1.032 68 V CB -0.347 31.600 31.823 0.207 0.000 0.645 68 V HN 0.331 nan 8.190 nan 0.000 0.447 69 I N -0.623 120.016 120.570 0.114 0.000 2.179 69 I HA -0.248 3.923 4.170 0.001 0.000 0.242 69 I C 2.220 178.378 176.117 0.067 0.000 1.088 69 I CA 1.588 62.936 61.300 0.080 0.000 1.357 69 I CB -0.286 37.755 38.000 0.068 0.000 1.051 69 I HN 0.243 nan 8.210 nan 0.000 0.409 70 L N 0.005 121.264 121.223 0.061 0.000 2.362 70 L HA -0.130 4.211 4.340 0.001 0.000 0.219 70 L C 2.070 178.962 176.870 0.037 0.000 1.134 70 L CA 0.800 55.662 54.840 0.037 0.000 0.807 70 L CB -0.226 41.846 42.059 0.021 0.000 0.927 70 L HN 0.287 nan 8.230 nan 0.000 0.447 71 L N -0.997 120.265 121.223 0.065 0.000 2.591 71 L HA 0.066 4.407 4.340 0.001 0.000 0.228 71 L C 1.159 178.088 176.870 0.099 0.000 1.133 71 L CA -0.025 54.868 54.840 0.088 0.000 0.880 71 L CB -0.151 42.010 42.059 0.170 0.000 1.033 71 L HN 0.150 nan 8.230 nan 0.000 0.450 72 R N 0.159 120.707 120.500 0.079 0.000 2.577 72 R HA 0.018 4.359 4.340 0.001 0.000 0.269 72 R C 1.208 177.537 176.300 0.049 0.000 1.084 72 R CA -0.229 55.913 56.100 0.070 0.000 1.163 72 R CB 0.708 31.044 30.300 0.061 0.000 1.100 72 R HN 0.026 nan 8.270 nan 0.000 0.547 73 E N 0.399 120.626 120.200 0.044 0.000 2.110 73 E HA -0.117 4.234 4.350 0.001 0.000 0.193 73 E C -0.363 176.251 176.600 0.023 0.000 0.988 73 E CA 1.101 57.519 56.400 0.030 0.000 0.804 73 E CB 0.325 30.041 29.700 0.028 0.000 0.745 73 E HN 0.440 nan 8.360 nan 0.000 0.458 74 T N 3.103 117.673 114.554 0.025 0.000 3.226 74 T HA 0.311 4.662 4.350 0.001 0.000 0.378 74 T C -2.612 172.102 174.700 0.024 0.000 1.380 74 T CA -1.229 60.883 62.100 0.021 0.000 1.396 74 T CB 1.509 70.388 68.868 0.018 0.000 1.044 74 T HN 0.049 nan 8.240 nan 0.000 0.586 75 P HA 0.139 nan 4.420 nan 0.000 0.265 75 P C -0.332 176.982 177.300 0.024 0.000 1.193 75 P CA -0.268 62.849 63.100 0.028 0.000 0.765 75 P CB 0.475 32.190 31.700 0.025 0.000 0.823 76 D N 2.369 122.786 120.400 0.028 0.000 2.365 76 D HA 0.136 4.776 4.640 0.001 0.000 0.237 76 D C 1.526 177.841 176.300 0.025 0.000 1.190 76 D CA -0.147 53.868 54.000 0.025 0.000 0.867 76 D CB 0.562 41.377 40.800 0.027 0.000 1.050 76 D HN 0.412 nan 8.370 nan 0.000 0.491 77 G N 3.274 112.085 108.800 0.020 0.000 2.442 77 G HA2 -0.288 3.672 3.960 0.001 0.000 0.219 77 G HA3 -0.288 3.672 3.960 0.001 0.000 0.219 77 G C 1.225 176.138 174.900 0.021 0.000 1.141 77 G CA 0.610 45.720 45.100 0.018 0.000 0.763 77 G HN 0.559 nan 8.290 nan 0.000 0.554 78 Q N 0.003 119.816 119.800 0.021 0.000 2.079 78 Q HA 0.042 4.383 4.340 0.001 0.000 0.200 78 Q C 3.059 179.076 176.000 0.030 0.000 0.974 78 Q CA 1.108 56.925 55.803 0.023 0.000 0.840 78 Q CB -0.235 28.515 28.738 0.020 0.000 0.898 78 Q HN 0.477 nan 8.270 nan 0.000 0.430 79 A N 0.884 123.723 122.820 0.031 0.000 1.933 79 A HA -0.184 4.137 4.320 0.001 0.000 0.218 79 A C 2.038 179.650 177.584 0.046 0.000 1.175 79 A CA 1.129 53.188 52.037 0.037 0.000 0.628 79 A CB -0.593 18.430 19.000 0.037 0.000 0.814 79 A HN 0.345 nan 8.150 nan 0.000 0.444 80 L N -0.069 121.180 121.223 0.044 0.000 2.017 80 L HA -0.153 4.187 4.340 0.001 0.000 0.208 80 L C 2.346 179.250 176.870 0.056 0.000 1.073 80 L CA 2.580 57.450 54.840 0.050 0.000 0.745 80 L CB -0.556 41.526 42.059 0.038 0.000 0.894 80 L HN 0.506 nan 8.230 nan 0.000 0.432 81 E N 0.052 120.279 120.200 0.046 0.000 2.085 81 E HA -0.262 4.089 4.350 0.001 0.000 0.194 81 E C 2.324 178.962 176.600 0.064 0.000 0.994 81 E CA 1.373 57.803 56.400 0.050 0.000 0.801 81 E CB -0.084 29.637 29.700 0.036 0.000 0.743 81 E HN 0.527 nan 8.360 nan 0.000 0.453 82 R N 0.031 120.565 120.500 0.056 0.000 2.083 82 R HA -0.102 4.239 4.340 0.001 0.000 0.237 82 R C 2.700 179.047 176.300 0.077 0.000 1.137 82 R CA 1.572 57.707 56.100 0.059 0.000 0.951 82 R CB -0.496 29.831 30.300 0.046 0.000 0.851 82 R HN 0.083 nan 8.270 nan 0.000 0.434 83 S N 0.524 116.275 115.700 0.085 0.000 2.383 83 S HA -0.154 4.317 4.470 0.001 0.000 0.227 83 S C 1.883 176.578 174.600 0.158 0.000 1.026 83 S CA 1.128 59.394 58.200 0.110 0.000 0.981 83 S CB 0.065 63.328 63.200 0.104 0.000 0.818 83 S HN 0.306 nan 8.310 nan 0.000 0.472 84 Q N 0.536 120.432 119.800 0.159 0.000 2.084 84 Q HA -0.129 4.212 4.340 0.001 0.000 0.202 84 Q C 2.123 178.275 176.000 0.253 0.000 0.978 84 Q CA 1.697 57.645 55.803 0.240 0.000 0.844 84 Q CB -0.294 28.550 28.738 0.176 0.000 0.898 84 Q HN 0.579 nan 8.270 nan 0.000 0.426 85 N N 0.632 119.430 118.700 0.164 0.000 2.120 85 N HA -0.171 4.569 4.740 0.001 0.000 0.188 85 N C 1.120 176.705 175.510 0.126 0.000 1.024 85 N CA 1.517 54.648 53.050 0.136 0.000 0.852 85 N CB -0.018 38.522 38.487 0.088 0.000 1.003 85 N HN 0.121 nan 8.380 nan 0.000 0.424 86 D N -0.593 119.876 120.400 0.114 0.000 2.097 86 D HA -0.141 4.500 4.640 0.001 0.000 0.195 86 D C 1.575 177.916 176.300 0.068 0.000 0.989 86 D CA 0.671 54.716 54.000 0.076 0.000 0.827 86 D CB -0.495 40.343 40.800 0.063 0.000 0.966 86 D HN 0.306 nan 8.370 nan 0.000 0.456 87 F N 1.486 121.405 119.950 -0.053 0.000 2.095 87 F HA -0.260 4.267 4.527 0.001 0.000 0.298 87 F C 2.460 178.147 175.800 -0.188 0.000 1.104 87 F CA 1.579 59.471 58.000 -0.181 0.000 1.232 87 F CB 0.025 38.814 39.000 -0.353 0.000 0.987 87 F HN -0.180 nan 8.300 nan 0.000 0.475 88 R N 0.813 121.461 120.500 0.247 0.000 2.096 88 R HA -0.184 4.157 4.340 0.001 0.000 0.240 88 R C 2.210 178.551 176.300 0.069 0.000 1.139 88 R CA 2.038 58.268 56.100 0.217 0.000 0.952 88 R CB -0.714 29.747 30.300 0.268 0.000 0.854 88 R HN 0.267 nan 8.270 nan 0.000 0.436 89 R N -0.564 119.960 120.500 0.040 0.000 2.075 89 R HA -0.026 4.315 4.340 0.001 0.000 0.232 89 R C 2.303 178.574 176.300 -0.048 0.000 1.126 89 R CA 1.513 57.615 56.100 0.004 0.000 0.963 89 R CB -0.426 29.881 30.300 0.012 0.000 0.858 89 R HN 0.081 nan 8.270 nan 0.000 0.435 90 V N 1.283 121.133 119.914 -0.106 0.000 2.427 90 V HA -0.211 3.910 4.120 0.001 0.000 0.248 90 V C 2.115 178.096 176.094 -0.189 0.000 1.051 90 V CA 1.427 63.632 62.300 -0.159 0.000 1.048 90 V CB -0.399 31.287 31.823 -0.227 0.000 0.666 90 V HN 0.248 nan 8.190 nan 0.000 0.456 91 L N 0.132 121.207 121.223 -0.246 0.000 2.027 91 L HA -0.102 4.239 4.340 0.001 0.000 0.206 91 L C 2.434 179.261 176.870 -0.072 0.000 1.074 91 L CA 1.957 56.678 54.840 -0.198 0.000 0.745 91 L CB -0.797 41.158 42.059 -0.174 0.000 0.898 91 L HN 0.249 nan 8.230 nan 0.000 0.433 92 E N -0.550 119.631 120.200 -0.030 0.000 2.107 92 E HA -0.178 4.173 4.350 0.001 0.000 0.191 92 E C 2.162 178.752 176.600 -0.017 0.000 0.982 92 E CA 0.696 57.094 56.400 -0.003 0.000 0.809 92 E CB -0.235 29.477 29.700 0.021 0.000 0.756 92 E HN 0.595 nan 8.360 nan 0.000 0.459 93 Q N -0.000 119.781 119.800 -0.031 0.000 2.061 93 Q HA -0.125 4.215 4.340 0.001 0.000 0.204 93 Q C 2.261 178.239 176.000 -0.037 0.000 0.984 93 Q CA 1.677 57.461 55.803 -0.032 0.000 0.846 93 Q CB -0.756 27.959 28.738 -0.038 0.000 0.902 93 Q HN 0.370 nan 8.270 nan 0.000 0.421 94 G N 0.974 109.742 108.800 -0.053 0.000 2.446 94 G HA2 -0.282 3.678 3.960 0.001 0.000 0.217 94 G HA3 -0.282 3.678 3.960 0.001 0.000 0.217 94 G C 1.545 176.424 174.900 -0.035 0.000 1.168 94 G CA 0.636 45.706 45.100 -0.050 0.000 0.771 94 G HN 0.266 nan 8.290 nan 0.000 0.551 95 R N 0.381 120.865 120.500 -0.027 0.000 2.120 95 R HA -0.006 4.334 4.340 0.001 0.000 0.234 95 R C 2.876 179.166 176.300 -0.016 0.000 1.123 95 R CA 1.159 57.252 56.100 -0.013 0.000 0.975 95 R CB -0.280 30.021 30.300 0.003 0.000 0.866 95 R HN 0.394 nan 8.270 nan 0.000 0.446 96 A N 0.913 123.722 122.820 -0.018 0.000 2.021 96 A HA -0.025 4.296 4.320 0.001 0.000 0.216 96 A C 1.219 178.786 177.584 -0.028 0.000 1.163 96 A CA 0.791 52.817 52.037 -0.018 0.000 0.676 96 A CB 0.132 19.125 19.000 -0.013 0.000 0.818 96 A HN 0.223 nan 8.150 nan 0.000 0.453 97 N N -0.546 118.134 118.700 -0.033 0.000 2.184 97 N HA 0.069 4.809 4.740 0.001 0.000 0.206 97 N C -0.547 174.925 175.510 -0.062 0.000 1.151 97 N CA 0.210 53.235 53.050 -0.042 0.000 0.878 97 N CB 0.463 38.932 38.487 -0.029 0.000 1.014 97 N HN 0.131 nan 8.380 nan 0.000 0.512 98 T N 0.895 115.412 114.554 -0.061 0.000 2.737 98 T HA 0.181 4.532 4.350 0.001 0.000 0.296 98 T C 1.699 176.325 174.700 -0.123 0.000 0.922 98 T CA -0.204 61.851 62.100 -0.075 0.000 1.079 98 T CB 1.778 70.620 68.868 -0.043 0.000 0.892 98 T HN -0.209 nan 8.240 nan 0.000 0.514 99 V N 2.188 121.964 119.914 -0.229 0.000 2.407 99 V HA -0.035 4.086 4.120 0.001 0.000 0.245 99 V C 1.457 177.421 176.094 -0.218 0.000 1.041 99 V CA 0.993 63.093 62.300 -0.334 0.000 1.040 99 V CB -0.217 31.110 31.823 -0.827 0.000 0.671 99 V HN 0.856 nan 8.190 nan 0.000 0.455 100 D N 0.875 121.177 120.400 -0.164 0.000 2.434 100 D HA -0.031 4.610 4.640 0.001 0.000 0.252 100 D C 1.453 177.740 176.300 -0.022 0.000 1.185 100 D CA 0.732 54.702 54.000 -0.050 0.000 0.886 100 D CB 1.556 42.381 40.800 0.041 0.000 1.148 100 D HN 0.366 nan 8.370 nan 0.000 0.483 101 S N 3.542 119.236 115.700 -0.011 0.000 2.382 101 S HA -0.180 4.291 4.470 0.001 0.000 0.228 101 S C 1.979 176.582 174.600 0.006 0.000 1.027 101 S CA 0.923 59.119 58.200 -0.007 0.000 0.991 101 S CB -0.161 63.037 63.200 -0.004 0.000 0.823 101 S HN 0.544 nan 8.310 nan 0.000 0.469 102 A N 1.844 124.676 122.820 0.020 0.000 1.898 102 A HA -0.022 4.299 4.320 0.001 0.000 0.216 102 A C 2.147 179.744 177.584 0.022 0.000 1.181 102 A CA 1.403 53.453 52.037 0.021 0.000 0.620 102 A CB -0.722 18.294 19.000 0.025 0.000 0.819 102 A HN 0.638 nan 8.150 nan 0.000 0.442 103 E N -0.728 119.491 120.200 0.032 0.000 2.110 103 E HA -0.242 4.109 4.350 0.001 0.000 0.193 103 E C 2.244 178.852 176.600 0.012 0.000 0.988 103 E CA 1.335 57.752 56.400 0.029 0.000 0.804 103 E CB -0.139 29.590 29.700 0.049 0.000 0.745 103 E HN 0.783 nan 8.360 nan 0.000 0.458 104 Q N 0.295 120.096 119.800 0.002 0.000 2.079 104 Q HA -0.160 4.180 4.340 0.001 0.000 0.200 104 Q C 2.147 178.150 176.000 0.005 0.000 0.974 104 Q CA 1.364 57.164 55.803 -0.005 0.000 0.840 104 Q CB -0.102 28.626 28.738 -0.017 0.000 0.898 104 Q HN 0.261 nan 8.270 nan 0.000 0.430 105 A N 0.651 123.476 122.820 0.008 0.000 1.933 105 A HA -0.109 4.212 4.320 0.001 0.000 0.218 105 A C 2.249 179.845 177.584 0.019 0.000 1.175 105 A CA 1.557 53.602 52.037 0.013 0.000 0.628 105 A CB -0.867 18.140 19.000 0.012 0.000 0.814 105 A HN 0.543 nan 8.150 nan 0.000 0.444 106 A N -0.327 122.505 122.820 0.019 0.000 1.933 106 A HA -0.055 4.266 4.320 0.001 0.000 0.218 106 A C 2.137 179.739 177.584 0.031 0.000 1.175 106 A CA 1.494 53.546 52.037 0.024 0.000 0.628 106 A CB -0.542 18.471 19.000 0.022 0.000 0.814 106 A HN 0.478 nan 8.150 nan 0.000 0.444 107 L N -0.589 120.648 121.223 0.023 0.000 2.141 107 L HA -0.154 4.186 4.340 0.001 0.000 0.209 107 L C 1.892 178.787 176.870 0.041 0.000 1.094 107 L CA 1.077 55.932 54.840 0.025 0.000 0.763 107 L CB -0.505 41.557 42.059 0.004 0.000 0.908 107 L HN 0.312 nan 8.230 nan 0.000 0.437 108 D N 0.033 120.455 120.400 0.036 0.000 2.144 108 D HA -0.150 4.491 4.640 0.001 0.000 0.199 108 D C 2.091 178.425 176.300 0.058 0.000 0.984 108 D CA 1.528 55.555 54.000 0.044 0.000 0.834 108 D CB -0.274 40.545 40.800 0.032 0.000 0.955 108 D HN 0.355 nan 8.370 nan 0.000 0.465 109 G N 0.644 109.476 108.800 0.052 0.000 2.402 109 G HA2 -0.173 3.788 3.960 0.001 0.000 0.216 109 G HA3 -0.173 3.788 3.960 0.001 0.000 0.216 109 G C 1.891 176.841 174.900 0.084 0.000 1.162 109 G CA 0.565 45.700 45.100 0.059 0.000 0.777 109 G HN 0.218 nan 8.290 nan 0.000 0.539 110 V N 1.135 121.105 119.914 0.093 0.000 2.324 110 V HA -0.209 3.912 4.120 0.001 0.000 0.250 110 V C 2.908 179.122 176.094 0.201 0.000 1.060 110 V CA 2.100 64.484 62.300 0.140 0.000 1.042 110 V CB -0.468 31.427 31.823 0.121 0.000 0.650 110 V HN 0.342 nan 8.190 nan 0.000 0.450 111 R N 0.304 120.908 120.500 0.173 0.000 2.083 111 R HA -0.197 4.144 4.340 0.001 0.000 0.237 111 R C 1.980 178.390 176.300 0.185 0.000 1.137 111 R CA 2.306 58.533 56.100 0.212 0.000 0.951 111 R CB -0.850 29.537 30.300 0.145 0.000 0.851 111 R HN 0.534 nan 8.270 nan 0.000 0.434 112 D N 0.348 120.821 120.400 0.121 0.000 2.123 112 D HA -0.135 4.506 4.640 0.001 0.000 0.196 112 D C 1.755 178.107 176.300 0.087 0.000 0.992 112 D CA 1.711 55.762 54.000 0.086 0.000 0.833 112 D CB -0.328 40.510 40.800 0.062 0.000 0.954 112 D HN 0.370 nan 8.370 nan 0.000 0.455 113 A N 0.036 122.921 122.820 0.109 0.000 1.930 113 A HA -0.203 4.117 4.320 0.001 0.000 0.217 113 A C 2.167 179.819 177.584 0.114 0.000 1.175 113 A CA 1.070 53.166 52.037 0.098 0.000 0.627 113 A CB -0.906 18.157 19.000 0.105 0.000 0.815 113 A HN 0.296 nan 8.150 nan 0.000 0.443 114 Y N 0.582 120.898 120.300 0.025 0.000 2.242 114 Y HA -0.085 4.465 4.550 0.001 0.000 0.291 114 Y C 1.878 177.752 175.900 -0.042 0.000 1.137 114 Y CA 1.420 59.489 58.100 -0.051 0.000 1.181 114 Y CB -0.314 38.140 38.460 -0.010 0.000 0.989 114 Y HN 0.215 nan 8.280 nan 0.000 0.527 115 L N -0.293 120.871 121.223 -0.100 0.000 2.131 115 L HA -0.236 4.105 4.340 0.001 0.000 0.210 115 L C 2.514 179.301 176.870 -0.139 0.000 1.092 115 L CA 1.106 55.845 54.840 -0.167 0.000 0.759 115 L CB -0.570 41.465 42.059 -0.040 0.000 0.903 115 L HN 0.221 nan 8.230 nan 0.000 0.435 116 Q N -0.253 119.517 119.800 -0.051 0.000 2.079 116 Q HA -0.198 4.143 4.340 0.001 0.000 0.200 116 Q C 2.287 178.312 176.000 0.043 0.000 0.974 116 Q CA 1.403 57.222 55.803 0.026 0.000 0.840 116 Q CB -0.448 28.326 28.738 0.061 0.000 0.898 116 Q HN 0.374 nan 8.270 nan 0.000 0.430 117 L N 1.332 122.518 121.223 -0.061 0.000 2.012 117 L HA -0.225 4.116 4.340 0.001 0.000 0.210 117 L C 2.272 179.054 176.870 -0.147 0.000 1.073 117 L CA 1.830 56.620 54.840 -0.083 0.000 0.748 117 L CB -0.474 41.518 42.059 -0.113 0.000 0.891 117 L HN 0.206 nan 8.230 nan 0.000 0.431 118 Q N -0.848 118.749 119.800 -0.337 0.000 2.135 118 Q HA -0.190 4.150 4.340 0.001 0.000 0.204 118 Q C 2.186 178.079 176.000 -0.177 0.000 0.981 118 Q CA 1.511 57.128 55.803 -0.310 0.000 0.856 118 Q CB -0.356 28.124 28.738 -0.430 0.000 0.902 118 Q HN 0.713 nan 8.270 nan 0.000 0.425 119 A N 0.344 123.069 122.820 -0.159 0.000 2.067 119 A HA -0.157 4.163 4.320 0.001 0.000 0.219 119 A C 1.358 178.772 177.584 -0.284 0.000 1.158 119 A CA 1.067 52.982 52.037 -0.202 0.000 0.661 119 A CB -0.305 18.565 19.000 -0.216 0.000 0.801 119 A HN 0.369 nan 8.150 nan 0.000 0.452 120 H N -1.594 117.423 119.070 -0.088 0.000 2.586 120 H HA 0.109 4.666 4.556 0.001 0.000 0.273 120 H C 1.304 176.593 175.328 -0.065 0.000 0.997 120 H CA 0.855 56.863 56.048 -0.067 0.000 1.177 120 H CB 0.346 30.072 29.762 -0.060 0.000 1.471 120 H HN 0.424 nan 8.280 nan 0.000 0.538 121 T N 1.339 115.895 114.554 0.002 0.000 2.896 121 T HA -0.028 4.323 4.350 0.001 0.000 0.263 121 T C -0.626 174.063 174.700 -0.018 0.000 1.050 121 T CA 0.440 62.532 62.100 -0.015 0.000 1.140 121 T CB -0.690 68.151 68.868 -0.045 0.000 0.877 121 T HN 0.297 nan 8.240 nan 0.000 0.457 122 P HA -0.046 nan 4.420 nan 0.000 0.217 122 P C 1.435 178.724 177.300 -0.018 0.000 1.148 122 P CA 1.099 64.181 63.100 -0.029 0.000 0.828 122 P CB -0.157 31.517 31.700 -0.042 0.000 0.783 123 A N -0.829 121.983 122.820 -0.014 0.000 1.865 123 A HA -0.200 4.121 4.320 0.001 0.000 0.217 123 A C 2.079 179.660 177.584 -0.005 0.000 1.191 123 A CA 1.694 53.728 52.037 -0.006 0.000 0.623 123 A CB -1.609 17.396 19.000 0.009 0.000 0.826 123 A HN 0.108 nan 8.150 nan 0.000 0.444 124 L N -1.111 120.110 121.223 -0.003 0.000 2.109 124 L HA -0.081 4.259 4.340 0.001 0.000 0.207 124 L C 2.365 179.233 176.870 -0.004 0.000 1.086 124 L CA 1.306 56.142 54.840 -0.007 0.000 0.760 124 L CB -0.614 41.440 42.059 -0.009 0.000 0.910 124 L HN 0.493 nan 8.230 nan 0.000 0.437 125 L N -0.500 120.721 121.223 -0.003 0.000 2.017 125 L HA -0.192 4.149 4.340 0.001 0.000 0.208 125 L C 2.196 179.065 176.870 -0.001 0.000 1.073 125 L CA 1.874 56.714 54.840 0.000 0.000 0.745 125 L CB -0.454 41.604 42.059 -0.002 0.000 0.894 125 L HN 0.309 nan 8.230 nan 0.000 0.432 126 E N -0.871 119.326 120.200 -0.005 0.000 2.385 126 E HA 0.228 4.579 4.350 0.001 0.000 0.194 126 E C 0.623 177.220 176.600 -0.005 0.000 1.013 126 E CA 0.508 56.905 56.400 -0.005 0.000 0.866 126 E CB 0.120 29.815 29.700 -0.009 0.000 0.832 126 E HN 0.498 nan 8.360 nan 0.000 0.500 127 A N 2.490 125.306 122.820 -0.006 0.000 3.248 127 A HA 0.276 4.597 4.320 0.001 0.000 0.315 127 A C -2.291 175.288 177.584 -0.009 0.000 0.974 127 A CA -1.131 50.902 52.037 -0.007 0.000 0.939 127 A CB -0.097 18.897 19.000 -0.009 0.000 1.061 127 A HN -0.007 nan 8.150 nan 0.000 0.481 131 D N 0.439 120.844 120.400 0.008 0.000 2.234 131 D HA 0.111 4.751 4.640 0.001 0.000 0.205 131 D C 0.608 176.922 176.300 0.023 0.000 0.962 131 D CA 2.278 56.285 54.000 0.012 0.000 0.855 131 D CB 0.168 40.974 40.800 0.010 0.000 0.951 131 D HN 0.792 nan 8.370 nan 0.000 0.500 132 N N -2.088 116.634 118.700 0.036 0.000 3.308 132 N HA 0.141 4.882 4.740 0.001 0.000 0.276 132 N C -1.031 174.516 175.510 0.062 0.000 1.533 132 N CA -0.614 52.462 53.050 0.043 0.000 0.878 132 N CB 0.347 38.858 38.487 0.040 0.000 1.566 132 N HN -0.403 nan 8.380 nan 0.000 0.546 133 D N -1.194 119.243 120.400 0.061 0.000 2.328 133 D HA 0.215 4.856 4.640 0.001 0.000 0.226 133 D C 1.590 177.945 176.300 0.091 0.000 1.066 133 D CA 0.516 54.561 54.000 0.075 0.000 0.861 133 D CB -0.473 40.361 40.800 0.057 0.000 0.912 133 D HN 0.700 nan 8.370 nan 0.000 0.521 134 G N 0.345 109.203 108.800 0.095 0.000 2.459 134 G HA2 -0.310 3.650 3.960 0.001 0.000 0.217 134 G HA3 -0.310 3.650 3.960 0.001 0.000 0.217 134 G C 1.430 176.404 174.900 0.124 0.000 1.183 134 G CA 0.226 45.382 45.100 0.094 0.000 0.776 134 G HN 0.306 nan 8.290 nan 0.000 0.552 135 F N 1.591 121.567 119.950 0.043 0.000 2.134 135 F HA -0.053 4.474 4.527 0.001 0.000 0.299 135 F C 2.991 178.852 175.800 0.102 0.000 1.097 135 F CA 1.725 59.761 58.000 0.059 0.000 1.264 135 F CB -0.338 38.680 39.000 0.030 0.000 1.001 135 F HN 0.209 nan 8.300 nan 0.000 0.479 136 S N -0.027 115.804 115.700 0.219 0.000 2.359 136 S HA -0.261 4.210 4.470 0.001 0.000 0.224 136 S C 1.963 176.616 174.600 0.089 0.000 1.035 136 S CA 1.946 60.251 58.200 0.175 0.000 1.018 136 S CB -0.526 62.772 63.200 0.164 0.000 0.876 136 S HN 0.612 nan 8.310 nan 0.000 0.448 137 E N 0.650 120.877 120.200 0.044 0.000 2.110 137 E HA -0.058 4.292 4.350 0.001 0.000 0.193 137 E C 2.396 178.965 176.600 -0.052 0.000 0.988 137 E CA 1.037 57.439 56.400 0.002 0.000 0.804 137 E CB -0.317 29.388 29.700 0.009 0.000 0.745 137 E HN 0.658 nan 8.360 nan 0.000 0.458 138 A N 0.898 123.663 122.820 -0.092 0.000 1.898 138 A HA -0.149 4.171 4.320 0.001 0.000 0.216 138 A C 1.968 179.439 177.584 -0.189 0.000 1.181 138 A CA 0.876 52.827 52.037 -0.143 0.000 0.620 138 A CB -0.689 18.211 19.000 -0.167 0.000 0.819 138 A HN 0.374 nan 8.150 nan 0.000 0.442 139 F N 1.204 120.897 119.950 -0.429 0.000 2.134 139 F HA -0.216 4.311 4.527 0.001 0.000 0.299 139 F C 2.069 177.769 175.800 -0.166 0.000 1.097 139 F CA 1.964 59.748 58.000 -0.361 0.000 1.264 139 F CB -0.164 38.597 39.000 -0.398 0.000 1.001 139 F HN 0.312 nan 8.300 nan 0.000 0.479 140 N N 0.773 119.302 118.700 -0.286 0.000 2.069 140 N HA -0.129 4.611 4.740 0.001 0.000 0.191 140 N C 2.109 177.448 175.510 -0.285 0.000 1.031 140 N CA 1.885 54.741 53.050 -0.323 0.000 0.852 140 N CB -1.091 37.334 38.487 -0.104 0.000 1.018 140 N HN 0.394 nan 8.380 nan 0.000 0.423 141 G N 0.608 109.295 108.800 -0.189 0.000 2.440 141 G HA2 -0.226 3.735 3.960 0.001 0.000 0.218 141 G HA3 -0.226 3.735 3.960 0.001 0.000 0.218 141 G C 1.522 176.322 174.900 -0.166 0.000 1.154 141 G CA 1.046 46.060 45.100 -0.144 0.000 0.767 141 G HN 0.386 nan 8.290 nan 0.000 0.552 142 L N 1.488 122.590 121.223 -0.202 0.000 2.027 142 L HA 0.032 4.373 4.340 0.001 0.000 0.206 142 L C 2.935 179.676 176.870 -0.214 0.000 1.074 142 L CA 2.280 57.018 54.840 -0.171 0.000 0.745 142 L CB -0.564 41.416 42.059 -0.131 0.000 0.898 142 L HN 0.387 nan 8.230 nan 0.000 0.433 143 R N -0.484 119.781 120.500 -0.392 0.000 2.115 143 R HA -0.091 4.249 4.340 0.001 0.000 0.230 143 R C 2.004 178.171 176.300 -0.221 0.000 1.111 143 R CA 1.807 57.690 56.100 -0.361 0.000 0.976 143 R CB -1.345 28.552 30.300 -0.671 0.000 0.870 143 R HN 0.408 nan 8.270 nan 0.000 0.445 144 L N 0.199 121.294 121.223 -0.213 0.000 2.017 144 L HA -0.059 4.282 4.340 0.001 0.000 0.208 144 L C 2.583 179.398 176.870 -0.092 0.000 1.073 144 L CA 1.231 55.993 54.840 -0.130 0.000 0.745 144 L CB -0.441 41.549 42.059 -0.115 0.000 0.894 144 L HN 0.176 nan 8.230 nan 0.000 0.432 145 R N 0.251 120.696 120.500 -0.092 0.000 2.096 145 R HA -0.099 4.241 4.340 0.001 0.000 0.235 145 R C 2.207 178.476 176.300 -0.051 0.000 1.127 145 R CA 1.245 57.307 56.100 -0.063 0.000 0.968 145 R CB -0.837 29.428 30.300 -0.059 0.000 0.861 145 R HN 0.399 nan 8.270 nan 0.000 0.440 146 L N 0.794 121.981 121.223 -0.060 0.000 2.056 146 L HA -0.173 4.168 4.340 0.001 0.000 0.207 146 L C 2.597 179.448 176.870 -0.031 0.000 1.078 146 L CA 1.273 56.090 54.840 -0.039 0.000 0.749 146 L CB -0.433 41.605 42.059 -0.035 0.000 0.901 146 L HN 0.207 nan 8.230 nan 0.000 0.433 147 Q N -0.067 119.707 119.800 -0.043 0.000 2.096 147 Q HA -0.234 4.107 4.340 0.001 0.000 0.204 147 Q C 1.800 177.787 176.000 -0.022 0.000 0.982 147 Q CA 1.760 57.546 55.803 -0.029 0.000 0.850 147 Q CB -0.145 28.571 28.738 -0.037 0.000 0.901 147 Q HN 0.473 nan 8.270 nan 0.000 0.422 148 D N 0.659 121.042 120.400 -0.028 0.000 2.092 148 D HA -0.169 4.471 4.640 0.001 0.000 0.193 148 D C 1.798 178.090 176.300 -0.014 0.000 0.994 148 D CA 0.790 54.777 54.000 -0.022 0.000 0.828 148 D CB -0.348 40.436 40.800 -0.026 0.000 0.963 148 D HN 0.089 nan 8.370 nan 0.000 0.450 149 L N 0.682 121.896 121.223 -0.015 0.000 2.042 149 L HA -0.231 4.109 4.340 0.001 0.000 0.210 149 L C 2.245 179.114 176.870 -0.002 0.000 1.076 149 L CA 1.861 56.696 54.840 -0.008 0.000 0.749 149 L CB -0.583 41.471 42.059 -0.009 0.000 0.893 149 L HN 0.000 nan 8.230 nan 0.000 0.432 150 Q N -1.314 118.486 119.800 -0.001 0.000 2.079 150 Q HA -0.269 4.071 4.340 0.001 0.000 0.200 150 Q C 2.284 178.291 176.000 0.012 0.000 0.974 150 Q CA 1.671 57.478 55.803 0.008 0.000 0.840 150 Q CB -0.175 28.569 28.738 0.009 0.000 0.898 150 Q HN 0.613 nan 8.270 nan 0.000 0.430 151 Q N 0.105 119.908 119.800 0.006 0.000 2.096 151 Q HA -0.186 4.155 4.340 0.001 0.000 0.204 151 Q C 1.825 177.829 176.000 0.007 0.000 0.982 151 Q CA 1.540 57.347 55.803 0.007 0.000 0.850 151 Q CB -0.479 28.258 28.738 -0.002 0.000 0.901 151 Q HN 0.472 nan 8.270 nan 0.000 0.422 152 L N 0.088 121.312 121.223 0.002 0.000 2.012 152 L HA -0.102 4.239 4.340 0.001 0.000 0.210 152 L C 2.177 179.052 176.870 0.008 0.000 1.073 152 L CA 2.318 57.158 54.840 0.001 0.000 0.748 152 L CB -1.183 40.874 42.059 -0.002 0.000 0.891 152 L HN 0.302 nan 8.230 nan 0.000 0.431 153 A N -0.847 121.981 122.820 0.012 0.000 1.902 153 A HA -0.185 4.136 4.320 0.001 0.000 0.217 153 A C 2.259 179.862 177.584 0.032 0.000 1.181 153 A CA 2.000 54.048 52.037 0.018 0.000 0.623 153 A CB -0.904 18.105 19.000 0.017 0.000 0.818 153 A HN 0.483 nan 8.150 nan 0.000 0.443 154 L N -0.842 120.406 121.223 0.041 0.000 2.093 154 L HA -0.171 4.169 4.340 0.001 0.000 0.208 154 L C 3.053 179.965 176.870 0.071 0.000 1.085 154 L CA 0.954 55.839 54.840 0.076 0.000 0.755 154 L CB -0.490 41.621 42.059 0.088 0.000 0.904 154 L HN 0.435 nan 8.230 nan 0.000 0.435 155 A N 0.300 123.137 122.820 0.028 0.000 1.933 155 A HA -0.104 4.217 4.320 0.001 0.000 0.218 155 A C 2.408 179.993 177.584 0.002 0.000 1.175 155 A CA 1.581 53.616 52.037 -0.003 0.000 0.628 155 A CB -1.183 17.808 19.000 -0.014 0.000 0.814 155 A HN 0.435 nan 8.150 nan 0.000 0.444 156 G N 1.053 109.863 108.800 0.016 0.000 2.459 156 G HA2 -0.279 3.682 3.960 0.001 0.000 0.217 156 G HA3 -0.279 3.682 3.960 0.001 0.000 0.217 156 G C 1.548 176.466 174.900 0.030 0.000 1.183 156 G CA 1.401 46.511 45.100 0.016 0.000 0.776 156 G HN 0.903 nan 8.290 nan 0.000 0.552 157 I N -1.643 118.961 120.570 0.056 0.000 2.546 157 I HA 0.074 4.245 4.170 0.001 0.000 0.255 157 I C 2.338 178.529 176.117 0.123 0.000 1.163 157 I CA 1.729 63.081 61.300 0.085 0.000 1.457 157 I CB -0.146 37.914 38.000 0.100 0.000 1.092 157 I HN 0.169 nan 8.210 nan 0.000 0.434 158 S N 0.701 116.456 115.700 0.092 0.000 2.562 158 S HA -0.015 4.455 4.470 0.001 0.000 0.221 158 S C 1.140 175.689 174.600 -0.085 0.000 0.975 158 S CA -0.094 58.079 58.200 -0.044 0.000 0.918 158 S CB -0.527 62.522 63.200 -0.252 0.000 0.772 158 S HN 0.507 nan 8.310 nan 0.000 0.531 159 E N 0.000 120.183 120.200 -0.028 0.000 2.725 159 E HA 0.000 4.351 4.350 0.001 0.000 0.291 159 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 159 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440