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 1ezl_1_B DATA FIRST_RESID 131 DATA SEQUENCE AEASVDIQGN DQMQFNTNAI TVDKSAKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 131 A HA 0.000 nan 4.320 nan 0.000 0.244 131 A C 0.000 177.565 177.584 -0.031 0.000 1.274 131 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 131 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 132 E N 0.546 120.725 120.200 -0.036 0.000 2.337 132 E HA 0.232 4.582 4.350 0.001 0.000 0.290 132 E C 0.755 177.360 176.600 0.010 0.000 1.068 132 E CA 0.320 56.714 56.400 -0.010 0.000 2.188 132 E CB -0.212 29.479 29.700 -0.016 0.000 2.368 132 E HN 1.209 nan 8.360 nan 0.000 1.154 133 A N 1.343 124.129 122.820 -0.058 0.000 2.833 133 A HA 0.580 4.901 4.320 0.001 0.000 0.293 133 A C -0.120 177.088 177.584 -0.625 0.000 1.338 133 A CA 0.651 52.620 52.037 -0.114 0.000 0.959 133 A CB 0.205 19.181 19.000 -0.040 0.000 1.094 133 A HN 0.074 nan 8.150 nan 0.000 0.569 134 S N -0.885 114.434 115.700 -0.636 0.000 2.542 134 S HA 0.523 4.993 4.470 0.001 0.000 0.276 134 S C -1.553 172.776 174.600 -0.451 0.000 1.148 134 S CA -0.296 57.431 58.200 -0.788 0.000 0.886 134 S CB 1.412 64.317 63.200 -0.491 0.000 1.109 134 S HN 0.960 nan 8.310 nan 0.000 0.458 135 V N 2.364 122.022 119.914 -0.427 0.000 2.864 135 V HA 0.688 4.809 4.120 0.001 0.000 0.314 135 V C -1.395 174.545 176.094 -0.258 0.000 1.073 135 V CA -0.599 61.569 62.300 -0.221 0.000 0.956 135 V CB 2.197 33.955 31.823 -0.108 0.000 1.023 135 V HN 1.061 nan 8.190 nan 0.000 0.435 136 D N 3.762 124.050 120.400 -0.186 0.000 2.344 136 D HA 0.629 5.270 4.640 0.001 0.000 0.239 136 D C -0.464 175.740 176.300 -0.161 0.000 1.064 136 D CA -0.128 53.769 54.000 -0.172 0.000 0.829 136 D CB 1.574 42.305 40.800 -0.114 0.000 1.129 136 D HN 0.678 nan 8.370 nan 0.000 0.506 137 I N -0.559 119.894 120.570 -0.195 0.000 3.108 137 I HA 0.596 4.767 4.170 0.001 0.000 0.312 137 I C -1.516 174.570 176.117 -0.050 0.000 1.095 137 I CA -0.671 60.536 61.300 -0.155 0.000 1.000 137 I CB 1.878 39.698 38.000 -0.300 0.000 1.229 137 I HN 0.188 nan 8.210 nan 0.000 0.454 138 Q N 1.945 121.772 119.800 0.044 0.000 2.379 138 Q HA 0.665 5.005 4.340 0.001 0.000 0.278 138 Q C -1.112 175.002 176.000 0.190 0.000 1.068 138 Q CA -0.970 54.895 55.803 0.104 0.000 0.816 138 Q CB 2.073 30.852 28.738 0.067 0.000 1.387 138 Q HN 1.065 nan 8.270 nan 0.000 0.413 139 G N 1.474 110.312 108.800 0.063 0.000 2.530 139 G HA2 0.501 4.462 3.960 0.001 0.000 0.316 139 G HA3 0.501 4.462 3.960 0.001 0.000 0.316 139 G C -0.524 174.172 174.900 -0.341 0.000 1.298 139 G CA -0.451 44.453 45.100 -0.326 0.000 0.948 139 G HN 0.651 nan 8.290 nan 0.000 0.486 140 N N 0.281 118.831 118.700 -0.249 0.000 2.681 140 N HA 0.318 5.059 4.740 0.001 0.000 0.311 140 N C -0.037 175.547 175.510 0.124 0.000 1.303 140 N CA -0.756 52.285 53.050 -0.016 0.000 0.926 140 N CB 0.875 39.370 38.487 0.012 0.000 1.136 140 N HN 0.161 nan 8.380 nan 0.000 0.592 141 D N -1.499 118.966 120.400 0.108 0.000 2.350 141 D HA 0.056 4.697 4.640 0.001 0.000 0.213 141 D C 0.260 176.565 176.300 0.008 0.000 1.031 141 D CA 0.613 54.667 54.000 0.091 0.000 0.861 141 D CB 0.064 40.918 40.800 0.090 0.000 0.926 141 D HN 0.516 nan 8.370 nan 0.000 0.520 142 Q N -0.073 119.719 119.800 -0.014 0.000 2.201 142 Q HA 0.229 4.569 4.340 0.001 0.000 0.217 142 Q C 0.137 176.077 176.000 -0.099 0.000 0.860 142 Q CA -0.253 55.523 55.803 -0.044 0.000 0.984 142 Q CB 0.257 28.979 28.738 -0.028 0.000 1.095 142 Q HN 0.123 nan 8.270 nan 0.000 0.477 143 M N 1.121 120.639 119.600 -0.138 0.000 2.298 143 M HA -0.274 4.207 4.480 0.001 0.000 0.196 143 M C -1.633 174.490 176.300 -0.296 0.000 0.531 143 M CA 0.860 55.990 55.300 -0.283 0.000 0.459 143 M CB -0.652 31.710 32.600 -0.396 0.000 1.279 143 M HN 0.209 nan 8.290 nan 0.000 0.915 144 Q N 0.189 119.826 119.800 -0.271 0.000 2.345 144 Q HA 0.554 4.894 4.340 0.001 0.000 0.275 144 Q C -1.126 174.773 176.000 -0.168 0.000 1.063 144 Q CA -0.706 54.984 55.803 -0.188 0.000 0.819 144 Q CB 2.002 30.702 28.738 -0.063 0.000 1.356 144 Q HN 0.440 nan 8.270 nan 0.000 0.418 145 F N 1.896 121.805 119.950 -0.069 0.000 2.371 145 F HA 0.116 4.643 4.527 0.000 0.000 0.329 145 F C 1.770 177.585 175.800 0.024 0.000 1.107 145 F CA -0.558 57.437 58.000 -0.009 0.000 1.137 145 F CB 0.894 39.997 39.000 0.172 0.000 1.214 145 F HN 0.677 nan 8.300 nan 0.000 0.536 146 N N 0.255 119.111 118.700 0.259 0.000 2.515 146 N HA -0.058 4.682 4.740 0.001 0.000 0.185 146 N C 0.021 175.616 175.510 0.143 0.000 1.109 146 N CA 0.456 53.591 53.050 0.140 0.000 0.903 146 N CB 0.376 38.914 38.487 0.084 0.000 0.969 146 N HN 0.501 nan 8.380 nan 0.000 0.450 147 T N -0.406 114.272 114.554 0.207 0.000 2.932 147 T HA 0.395 4.746 4.350 0.001 0.000 0.318 147 T C -1.307 173.630 174.700 0.395 0.000 1.265 147 T CA -0.725 61.507 62.100 0.219 0.000 1.036 147 T CB 0.984 69.938 68.868 0.142 0.000 1.209 147 T HN 0.107 nan 8.240 nan 0.000 0.484 148 N N 1.652 120.550 118.700 0.330 0.000 2.291 148 N HA 0.597 5.337 4.740 0.001 0.000 0.244 148 N C -0.893 174.751 175.510 0.224 0.000 1.216 148 N CA -0.309 52.891 53.050 0.250 0.000 0.879 148 N CB 1.594 40.140 38.487 0.098 0.000 1.167 148 N HN 0.747 nan 8.380 nan 0.000 0.515 149 A N 0.833 123.908 122.820 0.425 0.000 2.521 149 A HA 0.390 4.711 4.320 0.001 0.000 0.298 149 A C -1.594 176.174 177.584 0.307 0.000 1.044 149 A CA -0.535 51.707 52.037 0.341 0.000 0.911 149 A CB 0.507 19.605 19.000 0.164 0.000 1.376 149 A HN 0.096 nan 8.150 nan 0.000 0.392 150 I N 2.135 122.911 120.570 0.343 0.000 2.406 150 I HA 0.423 4.593 4.170 0.001 0.000 0.290 150 I C -0.090 176.088 176.117 0.103 0.000 0.999 150 I CA -0.398 61.006 61.300 0.173 0.000 1.124 150 I CB 2.158 40.229 38.000 0.118 0.000 1.289 150 I HN 0.551 nan 8.210 nan 0.000 0.441 151 T N 5.784 120.368 114.554 0.049 0.000 2.767 151 T HA 0.396 4.747 4.350 0.001 0.000 0.284 151 T C -0.170 174.485 174.700 -0.075 0.000 0.973 151 T CA -0.326 61.781 62.100 0.012 0.000 0.996 151 T CB 1.580 70.471 68.868 0.038 0.000 0.927 151 T HN 0.220 nan 8.240 nan 0.000 0.456 152 V N 4.274 124.099 119.914 -0.148 0.000 2.313 152 V HA 0.224 4.345 4.120 0.001 0.000 0.278 152 V C 0.103 176.153 176.094 -0.075 0.000 1.017 152 V CA -1.034 61.112 62.300 -0.256 0.000 0.823 152 V CB 1.290 32.785 31.823 -0.547 0.000 1.010 152 V HN 0.847 nan 8.190 nan 0.000 0.443 153 D N 4.177 124.575 120.400 -0.002 0.000 2.412 153 D HA 0.046 4.686 4.640 0.001 0.000 0.257 153 D C 1.243 177.555 176.300 0.019 0.000 1.217 153 D CA 0.310 54.322 54.000 0.020 0.000 0.897 153 D CB 0.996 41.819 40.800 0.038 0.000 1.132 153 D HN 0.451 nan 8.370 nan 0.000 0.493 154 K N 1.887 122.296 120.400 0.015 0.000 2.107 154 K HA -0.260 4.060 4.320 0.001 0.000 0.211 154 K C 1.941 178.555 176.600 0.024 0.000 1.049 154 K CA 1.635 57.933 56.287 0.019 0.000 0.927 154 K CB -0.174 32.339 32.500 0.022 0.000 0.714 154 K HN 0.482 nan 8.250 nan 0.000 0.452 155 S N 0.609 116.323 115.700 0.024 0.000 2.387 155 S HA -0.141 4.329 4.470 0.001 0.000 0.230 155 S C 0.803 175.419 174.600 0.026 0.000 1.035 155 S CA 0.858 59.071 58.200 0.023 0.000 1.014 155 S CB -0.301 62.911 63.200 0.019 0.000 0.836 155 S HN 0.341 nan 8.310 nan 0.000 0.466 156 A N 1.407 124.252 122.820 0.041 0.000 2.498 156 A HA 0.357 4.678 4.320 0.001 0.000 0.239 156 A C 1.122 178.731 177.584 0.042 0.000 1.068 156 A CA 0.100 52.166 52.037 0.049 0.000 0.766 156 A CB 0.231 19.300 19.000 0.116 0.000 1.003 156 A HN 0.730 nan 8.150 nan 0.000 0.497 157 K N 0.983 121.396 120.400 0.022 0.000 2.335 157 K HA 0.166 4.487 4.320 0.001 0.000 0.195 157 K C 0.410 177.019 176.600 0.014 0.000 1.058 157 K CA 0.296 56.594 56.287 0.018 0.000 0.988 157 K CB 0.387 32.892 32.500 0.008 0.000 0.880 157 K HN 0.695 nan 8.250 nan 0.000 0.513 158 Q N 0.272 120.064 119.800 -0.013 0.000 2.365 158 Q HA 0.410 4.750 4.340 0.001 0.000 0.269 158 Q C -1.912 174.026 176.000 -0.103 0.000 1.061 158 Q CA -0.837 54.930 55.803 -0.060 0.000 0.816 158 Q CB 2.098 30.779 28.738 -0.093 0.000 1.325 158 Q HN 0.079 nan 8.270 nan 0.000 0.446 159 F N 0.610 120.292 119.950 -0.448 0.000 2.529 159 F HA 0.441 4.968 4.527 0.000 0.000 0.320 159 F C -0.729 174.587 175.800 -0.806 0.000 1.118 159 F CA -0.210 57.413 58.000 -0.627 0.000 0.915 159 F CB 2.021 40.602 39.000 -0.698 0.000 1.161 159 F HN 0.283 nan 8.300 nan 0.000 0.445 160 T N 5.137 119.015 114.554 -1.126 0.000 2.829 160 T HA 0.648 4.998 4.350 0.001 0.000 0.280 160 T C -1.187 173.064 174.700 -0.749 0.000 0.999 160 T CA -0.574 61.069 62.100 -0.762 0.000 0.983 160 T CB 1.586 70.131 68.868 -0.538 0.000 0.968 160 T HN 0.312 nan 8.240 nan 0.000 0.446 161 V N 4.522 124.110 119.914 -0.544 0.000 2.483 161 V HA 0.433 4.554 4.120 0.001 0.000 0.297 161 V C -0.488 175.350 176.094 -0.427 0.000 1.027 161 V CA -1.137 60.810 62.300 -0.588 0.000 0.855 161 V CB 1.643 32.875 31.823 -0.984 0.000 0.995 161 V HN 0.810 nan 8.190 nan 0.000 0.424 162 N N 4.710 123.201 118.700 -0.348 0.000 2.437 162 N HA 0.479 5.219 4.740 0.001 0.000 0.259 162 N C -0.942 174.452 175.510 -0.193 0.000 0.983 162 N CA -0.395 52.522 53.050 -0.221 0.000 0.937 162 N CB 2.797 41.180 38.487 -0.174 0.000 1.122 162 N HN 0.572 nan 8.380 nan 0.000 0.499 163 L N 2.177 123.329 121.223 -0.119 0.000 2.296 163 L HA 0.451 4.792 4.340 0.001 0.000 0.286 163 L C -0.159 176.741 176.870 0.050 0.000 1.023 163 L CA -0.266 54.553 54.840 -0.035 0.000 0.812 163 L CB 1.163 43.242 42.059 0.033 0.000 1.223 163 L HN 0.511 nan 8.230 nan 0.000 0.421 164 S N 2.613 118.357 115.700 0.074 0.000 2.536 164 S HA 0.471 4.942 4.470 0.001 0.000 0.298 164 S C -0.694 174.022 174.600 0.194 0.000 1.083 164 S CA -0.711 57.558 58.200 0.115 0.000 0.995 164 S CB 1.368 64.609 63.200 0.067 0.000 1.058 164 S HN 0.721 nan 8.310 nan 0.000 0.488 165 H N 2.523 121.666 119.070 0.121 0.000 2.680 165 H HA 0.479 5.036 4.556 0.000 0.000 0.260 165 H C -2.919 172.472 175.328 0.104 0.000 1.328 165 H CA -2.047 54.095 56.048 0.158 0.000 1.269 165 H CB 0.241 30.096 29.762 0.155 0.000 1.446 165 H HN 0.413 nan 8.280 nan 0.000 0.527 166 P HA 0.298 nan 4.420 nan 0.000 0.269 166 P C 0.465 177.931 177.300 0.276 0.000 1.215 166 P CA 0.628 63.853 63.100 0.208 0.000 0.780 166 P CB 1.132 32.908 31.700 0.127 0.000 0.898 167 G N 1.771 110.658 108.800 0.145 0.000 2.297 167 G HA2 -0.133 3.827 3.960 0.001 0.000 0.209 167 G HA3 -0.133 3.827 3.960 0.001 0.000 0.209 167 G C -0.191 174.724 174.900 0.025 0.000 1.267 167 G CA -0.271 44.892 45.100 0.104 0.000 1.127 167 G HN 0.453 nan 8.290 nan 0.000 0.498 168 N N -0.656 118.040 118.700 -0.007 0.000 2.008 168 N HA 0.130 4.871 4.740 0.001 0.000 0.228 168 N C 0.406 175.870 175.510 -0.076 0.000 1.375 168 N CA -0.074 52.950 53.050 -0.043 0.000 0.856 168 N CB 0.961 39.438 38.487 -0.015 0.000 1.096 168 N HN 0.432 nan 8.380 nan 0.000 0.489 169 L N 4.485 125.660 121.223 -0.080 0.000 2.410 169 L HA 0.252 4.592 4.340 0.001 0.000 0.273 169 L C -1.808 174.962 176.870 -0.166 0.000 1.144 169 L CA -1.185 53.604 54.840 -0.085 0.000 0.863 169 L CB 0.274 42.310 42.059 -0.039 0.000 1.140 169 L HN -0.167 nan 8.230 nan 0.000 0.463 170 P HA -0.064 nan 4.420 nan 0.000 0.272 170 P C 0.094 177.366 177.300 -0.047 0.000 1.248 170 P CA -0.302 62.753 63.100 -0.075 0.000 0.799 170 P CB 0.899 32.590 31.700 -0.016 0.000 0.997 171 K N 1.376 121.781 120.400 0.008 0.000 2.148 171 K HA -0.167 4.154 4.320 0.001 0.000 0.204 171 K C 1.747 178.500 176.600 0.255 0.000 1.050 171 K CA 1.941 58.293 56.287 0.108 0.000 0.942 171 K CB -0.464 32.102 32.500 0.110 0.000 0.724 171 K HN 0.536 nan 8.250 nan 0.000 0.446 172 N N -1.004 117.816 118.700 0.200 0.000 2.457 172 N HA -0.090 4.650 4.740 0.001 0.000 0.180 172 N C 1.286 177.019 175.510 0.371 0.000 1.050 172 N CA 0.488 53.700 53.050 0.269 0.000 0.906 172 N CB 0.335 38.907 38.487 0.140 0.000 0.968 172 N HN -0.069 nan 8.380 nan 0.000 0.445 173 V N -0.177 119.874 119.914 0.229 0.000 2.581 173 V HA 0.164 4.284 4.120 0.001 0.000 0.240 173 V C 0.844 176.884 176.094 -0.090 0.000 1.054 173 V CA 0.890 63.277 62.300 0.145 0.000 1.076 173 V CB 0.057 31.909 31.823 0.048 0.000 0.748 173 V HN 0.446 nan 8.190 nan 0.000 0.474 174 M N 0.722 120.163 119.600 -0.264 0.000 3.951 174 M HA 0.539 5.020 4.480 0.001 0.000 0.444 174 M C 0.016 175.988 176.300 -0.548 0.000 1.957 174 M CA -0.228 54.762 55.300 -0.517 0.000 0.521 174 M CB 0.397 32.870 32.600 -0.212 0.000 1.436 174 M HN 0.125 nan 8.290 nan 0.000 0.525 175 G N 0.629 109.061 108.800 -0.614 0.000 2.527 175 G HA2 0.437 4.397 3.960 0.001 0.000 0.248 175 G HA3 0.437 4.397 3.960 0.001 0.000 0.248 175 G C -1.027 173.805 174.900 -0.114 0.000 1.231 175 G CA -0.169 44.897 45.100 -0.057 0.000 0.838 175 G HN 0.639 nan 8.290 nan 0.000 0.570 176 H N 0.718 119.939 119.070 0.251 0.000 2.744 176 H HA 0.287 4.843 4.556 0.001 0.000 0.339 176 H C -0.106 175.396 175.328 0.289 0.000 1.004 176 H CA -0.854 55.303 56.048 0.183 0.000 1.257 176 H CB 1.848 31.607 29.762 -0.006 0.000 1.552 176 H HN 0.675 nan 8.280 nan 0.000 0.522 177 N N 1.120 120.090 118.700 0.451 0.000 2.592 177 N HA 0.272 5.012 4.740 0.001 0.000 0.292 177 N C -1.161 174.680 175.510 0.552 0.000 1.260 177 N CA -0.978 52.327 53.050 0.425 0.000 0.910 177 N CB 1.647 40.337 38.487 0.338 0.000 1.257 177 N HN 0.616 nan 8.380 nan 0.000 0.569 178 W N 0.517 121.973 121.300 0.260 0.000 2.664 178 W HA 0.580 5.240 4.660 0.000 0.000 0.314 178 W C -2.067 174.475 176.519 0.039 0.000 1.010 178 W CA -0.571 56.887 57.345 0.187 0.000 1.306 178 W CB 0.891 30.390 29.460 0.066 0.000 1.254 178 W HN 0.331 nan 8.180 nan 0.000 0.404 179 V N 7.048 126.650 119.914 -0.520 0.000 2.459 179 V HA 0.530 4.651 4.120 0.001 0.000 0.295 179 V C -0.725 174.623 176.094 -1.244 0.000 1.029 179 V CA -0.997 60.855 62.300 -0.748 0.000 0.874 179 V CB 1.464 32.859 31.823 -0.714 0.000 0.985 179 V HN 0.409 nan 8.190 nan 0.000 0.438 180 L N 5.300 126.065 121.223 -0.764 0.000 2.349 180 L HA 0.865 5.205 4.340 0.001 0.000 0.278 180 L C 0.019 176.816 176.870 -0.122 0.000 0.996 180 L CA 0.532 55.061 54.840 -0.520 0.000 0.825 180 L CB 1.772 43.453 42.059 -0.631 0.000 1.243 180 L HN 0.909 nan 8.230 nan 0.000 0.412 181 S N 1.017 116.807 115.700 0.149 0.000 2.819 181 S HA 0.723 5.193 4.470 0.001 0.000 0.299 181 S C -0.278 174.476 174.600 0.256 0.000 1.192 181 S CA -0.222 58.097 58.200 0.197 0.000 0.847 181 S CB 1.018 64.365 63.200 0.246 0.000 1.224 181 S HN 0.725 nan 8.310 nan 0.000 0.537 182 T N -1.046 113.609 114.554 0.168 0.000 2.828 182 T HA 0.608 4.958 4.350 0.001 0.000 0.290 182 T C 1.472 176.162 174.700 -0.018 0.000 1.019 182 T CA -0.250 61.870 62.100 0.033 0.000 1.031 182 T CB 0.464 69.303 68.868 -0.048 0.000 1.001 182 T HN 1.163 nan 8.240 nan 0.000 0.531 183 A N 0.633 123.394 122.820 -0.097 0.000 2.067 183 A HA 0.262 4.582 4.320 0.001 0.000 0.219 183 A C 2.464 179.972 177.584 -0.127 0.000 1.158 183 A CA 1.248 53.216 52.037 -0.115 0.000 0.661 183 A CB -1.253 17.674 19.000 -0.122 0.000 0.801 183 A HN 1.097 nan 8.150 nan 0.000 0.452 184 A N -0.345 122.413 122.820 -0.103 0.000 1.970 184 A HA -0.031 4.289 4.320 0.001 0.000 0.216 184 A C 1.538 179.073 177.584 -0.082 0.000 1.170 184 A CA 1.482 53.465 52.037 -0.089 0.000 0.645 184 A CB -0.193 18.765 19.000 -0.070 0.000 0.816 184 A HN 0.389 nan 8.150 nan 0.000 0.447 185 D N -0.981 119.380 120.400 -0.065 0.000 2.354 185 D HA -0.006 4.634 4.640 0.001 0.000 0.209 185 D C 1.727 177.972 176.300 -0.093 0.000 1.015 185 D CA 0.437 54.410 54.000 -0.045 0.000 0.867 185 D CB -0.186 40.620 40.800 0.010 0.000 0.933 185 D HN 0.506 nan 8.370 nan 0.000 0.520 186 M N 0.779 120.258 119.600 -0.202 0.000 2.106 186 M HA -0.328 4.152 4.480 0.001 0.000 0.259 186 M C 2.130 178.179 176.300 -0.419 0.000 1.068 186 M CA 1.719 56.705 55.300 -0.524 0.000 1.100 186 M CB 0.099 32.211 32.600 -0.814 0.000 1.351 186 M HN -0.136 nan 8.290 nan 0.000 0.404 187 Q N 0.179 119.822 119.800 -0.262 0.000 2.061 187 Q HA -0.109 4.231 4.340 0.001 0.000 0.204 187 Q C 1.813 177.741 176.000 -0.121 0.000 0.984 187 Q CA 2.569 58.261 55.803 -0.184 0.000 0.846 187 Q CB -1.071 27.590 28.738 -0.127 0.000 0.902 187 Q HN 0.602 nan 8.270 nan 0.000 0.421 188 G N -0.464 108.284 108.800 -0.087 0.000 2.421 188 G HA2 -0.114 3.846 3.960 0.001 0.000 0.217 188 G HA3 -0.114 3.846 3.960 0.001 0.000 0.217 188 G C 1.422 176.315 174.900 -0.011 0.000 1.143 188 G CA 0.763 45.839 45.100 -0.041 0.000 0.784 188 G HN 0.285 nan 8.290 nan 0.000 0.541 189 V N 0.868 120.786 119.914 0.007 0.000 2.287 189 V HA -0.203 3.917 4.120 0.001 0.000 0.248 189 V C 3.012 179.159 176.094 0.088 0.000 1.053 189 V CA 1.668 64.020 62.300 0.087 0.000 1.027 189 V CB -0.648 31.327 31.823 0.252 0.000 0.646 189 V HN 0.249 nan 8.190 nan 0.000 0.447 190 V N 0.679 120.626 119.914 0.054 0.000 2.255 190 V HA -0.301 3.819 4.120 0.001 0.000 0.247 190 V C 2.656 178.755 176.094 0.009 0.000 1.051 190 V CA 2.718 65.041 62.300 0.038 0.000 1.018 190 V CB -1.505 30.291 31.823 -0.045 0.000 0.641 190 V HN 0.730 nan 8.190 nan 0.000 0.445 191 T N -0.408 114.138 114.554 -0.013 0.000 2.665 191 T HA -0.251 4.099 4.350 0.001 0.000 0.268 191 T C 1.559 176.261 174.700 0.004 0.000 1.035 191 T CA 1.860 63.952 62.100 -0.013 0.000 1.151 191 T CB -0.459 68.397 68.868 -0.020 0.000 0.862 191 T HN 0.447 nan 8.240 nan 0.000 0.438 192 D N 0.956 121.363 120.400 0.012 0.000 2.277 192 D HA 0.090 4.731 4.640 0.001 0.000 0.208 192 D C 2.378 178.701 176.300 0.039 0.000 0.962 192 D CA 0.860 54.871 54.000 0.019 0.000 0.865 192 D CB -0.670 40.138 40.800 0.014 0.000 0.939 192 D HN 0.529 nan 8.370 nan 0.000 0.510 193 G N 0.533 109.368 108.800 0.059 0.000 2.394 193 G HA2 -0.191 3.769 3.960 0.001 0.000 0.215 193 G HA3 -0.191 3.769 3.960 0.001 0.000 0.215 193 G C 1.662 176.670 174.900 0.179 0.000 1.165 193 G CA 0.240 45.403 45.100 0.105 0.000 0.784 193 G HN 0.160 nan 8.290 nan 0.000 0.535 194 M N 0.914 120.571 119.600 0.095 0.000 2.067 194 M HA 0.008 4.488 4.480 0.001 0.000 0.260 194 M C 2.911 179.287 176.300 0.128 0.000 1.069 194 M CA 1.403 56.754 55.300 0.084 0.000 1.117 194 M CB -0.233 32.351 32.600 -0.027 0.000 1.334 194 M HN 0.277 nan 8.290 nan 0.000 0.407 195 A N -0.659 122.197 122.820 0.059 0.000 2.272 195 A HA -0.066 4.255 4.320 0.001 0.000 0.213 195 A C 1.806 179.403 177.584 0.021 0.000 1.183 195 A CA 1.411 53.467 52.037 0.032 0.000 0.719 195 A CB -0.553 18.455 19.000 0.013 0.000 0.771 195 A HN 0.468 nan 8.150 nan 0.000 0.484 196 S N -0.985 114.735 115.700 0.033 0.000 2.554 196 S HA 0.449 4.920 4.470 0.001 0.000 0.226 196 S C 1.049 175.562 174.600 -0.145 0.000 0.980 196 S CA 0.281 58.459 58.200 -0.036 0.000 0.939 196 S CB -0.109 63.076 63.200 -0.025 0.000 0.832 196 S HN 1.496 nan 8.310 nan 0.000 0.486 197 G N 1.695 110.396 108.800 -0.165 0.000 2.907 197 G HA2 -0.236 3.725 3.960 0.001 0.000 0.242 197 G HA3 -0.236 3.725 3.960 0.001 0.000 0.242 197 G C 0.307 174.665 174.900 -0.904 0.000 1.448 197 G CA -0.045 44.828 45.100 -0.378 0.000 0.911 197 G HN 0.324 nan 8.290 nan 0.000 0.553 198 L N -0.378 120.361 121.223 -0.808 0.000 2.179 198 L HA 0.131 4.471 4.340 0.001 0.000 0.208 198 L C 2.446 179.097 176.870 -0.365 0.000 1.096 198 L CA 2.396 56.801 54.840 -0.725 0.000 0.779 198 L CB -0.487 41.358 42.059 -0.357 0.000 0.922 198 L HN 0.653 nan 8.230 nan 0.000 0.443 199 D N -0.032 120.219 120.400 -0.248 0.000 2.322 199 D HA -0.170 4.470 4.640 0.001 0.000 0.210 199 D C 1.095 177.320 176.300 -0.126 0.000 0.983 199 D CA 0.941 54.856 54.000 -0.141 0.000 0.902 199 D CB 0.253 40.989 40.800 -0.106 0.000 0.905 199 D HN 0.330 nan 8.370 nan 0.000 0.483 200 K N 0.252 120.543 120.400 -0.181 0.000 2.438 200 K HA 0.050 4.371 4.320 0.001 0.000 0.205 200 K C -0.108 176.426 176.600 -0.110 0.000 1.033 200 K CA -0.254 55.962 56.287 -0.118 0.000 1.089 200 K CB 1.081 33.518 32.500 -0.105 0.000 0.857 200 K HN -0.177 nan 8.250 nan 0.000 0.522 201 D N 0.457 120.758 120.400 -0.165 0.000 2.945 201 D HA -0.214 4.427 4.640 0.001 0.000 0.225 201 D C -0.867 175.453 176.300 0.033 0.000 1.158 201 D CA 0.658 54.627 54.000 -0.052 0.000 0.805 201 D CB -1.522 39.319 40.800 0.068 0.000 1.098 201 D HN 0.295 nan 8.370 nan 0.000 0.426 202 Y N -2.746 117.531 120.300 -0.039 0.000 3.589 202 Y HA -0.269 4.281 4.550 0.001 0.000 0.218 202 Y C 0.374 176.252 175.900 -0.036 0.000 1.234 202 Y CA 0.644 58.709 58.100 -0.059 0.000 1.576 202 Y CB -1.487 36.919 38.460 -0.091 0.000 1.487 202 Y HN 0.341 nan 8.280 nan 0.000 0.616 203 L N 0.270 121.525 121.223 0.054 0.000 2.436 203 L HA 0.356 4.696 4.340 0.001 0.000 0.268 203 L C 0.079 176.931 176.870 -0.030 0.000 0.974 203 L CA -1.119 53.709 54.840 -0.019 0.000 0.826 203 L CB 2.215 44.195 42.059 -0.131 0.000 1.291 203 L HN 0.065 nan 8.230 nan 0.000 0.406 204 K N 4.700 125.086 120.400 -0.023 0.000 2.379 204 K HA 0.296 4.616 4.320 0.001 0.000 0.284 204 K C -2.315 174.273 176.600 -0.021 0.000 1.044 204 K CA -1.139 55.139 56.287 -0.015 0.000 0.974 204 K CB 0.907 33.405 32.500 -0.003 0.000 0.962 204 K HN 0.156 nan 8.250 nan 0.000 0.474 205 P HA -0.083 nan 4.420 nan 0.000 0.263 205 P C -1.176 176.133 177.300 0.016 0.000 1.175 205 P CA 0.605 63.709 63.100 0.008 0.000 0.761 205 P CB 0.245 31.950 31.700 0.008 0.000 0.794 206 D N 0.508 120.929 120.400 0.035 0.000 2.859 206 D HA -0.222 4.418 4.640 0.001 0.000 0.215 206 D C 0.014 176.331 176.300 0.029 0.000 1.253 206 D CA 1.079 55.105 54.000 0.044 0.000 0.673 206 D CB -0.837 39.989 40.800 0.042 0.000 0.941 206 D HN 0.358 nan 8.370 nan 0.000 0.394 207 D N -0.098 120.313 120.400 0.018 0.000 2.339 207 D HA 0.074 4.714 4.640 0.001 0.000 0.256 207 D C 1.084 177.400 176.300 0.028 0.000 1.214 207 D CA 0.031 54.039 54.000 0.012 0.000 0.877 207 D CB 0.906 41.702 40.800 -0.006 0.000 1.111 207 D HN 0.210 nan 8.370 nan 0.000 0.478 208 S N 4.010 119.727 115.700 0.029 0.000 2.474 208 S HA -0.125 4.346 4.470 0.001 0.000 0.235 208 S C 1.547 176.171 174.600 0.040 0.000 0.997 208 S CA 0.451 58.673 58.200 0.035 0.000 0.949 208 S CB -0.029 63.189 63.200 0.029 0.000 0.766 208 S HN 0.525 nan 8.310 nan 0.000 0.517 209 R N 0.691 121.214 120.500 0.038 0.000 2.307 209 R HA 0.164 4.504 4.340 0.001 0.000 0.199 209 R C -0.357 175.979 176.300 0.059 0.000 1.000 209 R CA 0.278 56.407 56.100 0.048 0.000 1.023 209 R CB -0.113 30.215 30.300 0.047 0.000 0.908 209 R HN 0.301 nan 8.270 nan 0.000 0.473 210 V N 1.952 121.895 119.914 0.048 0.000 2.320 210 V HA 0.083 4.204 4.120 0.001 0.000 0.265 210 V C 1.415 177.537 176.094 0.047 0.000 1.048 210 V CA -0.134 62.193 62.300 0.046 0.000 0.865 210 V CB 0.950 32.784 31.823 0.018 0.000 1.043 210 V HN 0.171 nan 8.190 nan 0.000 0.474 211 I N 3.217 123.776 120.570 -0.019 0.000 2.226 211 I HA -0.020 4.151 4.170 0.001 0.000 0.245 211 I C 1.240 177.293 176.117 -0.106 0.000 1.100 211 I CA 1.848 63.093 61.300 -0.090 0.000 1.374 211 I CB 0.033 37.916 38.000 -0.195 0.000 1.057 211 I HN 0.744 nan 8.210 nan 0.000 0.413 212 A N -0.922 121.834 122.820 -0.106 0.000 2.564 212 A HA 0.735 5.055 4.320 0.001 0.000 0.291 212 A C -1.383 176.326 177.584 0.208 0.000 1.102 212 A CA -0.459 51.589 52.037 0.019 0.000 0.660 212 A CB 1.102 20.045 19.000 -0.096 0.000 1.283 212 A HN 0.501 nan 8.150 nan 0.000 0.430 213 H N -2.410 116.767 119.070 0.178 0.000 2.984 213 H HA 0.635 5.191 4.556 0.000 0.000 0.298 213 H C -0.279 175.195 175.328 0.244 0.000 1.378 213 H CA -0.280 55.906 56.048 0.229 0.000 1.241 213 H CB 0.409 30.227 29.762 0.093 0.000 1.894 213 H HN 1.089 nan 8.280 nan 0.000 0.511 214 T N -1.343 113.414 114.554 0.337 0.000 2.902 214 T HA 0.422 4.772 4.350 0.001 0.000 0.287 214 T C 0.205 175.070 174.700 0.276 0.000 1.048 214 T CA -1.012 61.217 62.100 0.214 0.000 0.941 214 T CB 1.235 70.249 68.868 0.244 0.000 1.432 214 T HN 0.679 nan 8.240 nan 0.000 0.586 215 K N -0.517 120.011 120.400 0.214 0.000 2.090 215 K HA 0.558 4.878 4.320 0.001 0.000 0.249 215 K C -0.889 175.854 176.600 0.238 0.000 0.995 215 K CA -0.941 55.468 56.287 0.204 0.000 0.914 215 K CB 0.951 33.536 32.500 0.141 0.000 1.057 215 K HN 0.507 nan 8.250 nan 0.000 0.462 216 L N 4.622 125.981 121.223 0.228 0.000 2.265 216 L HA 0.384 4.725 4.340 0.001 0.000 0.288 216 L C -0.663 176.349 176.870 0.237 0.000 1.058 216 L CA -0.089 54.916 54.840 0.275 0.000 0.809 216 L CB 0.547 42.780 42.059 0.291 0.000 1.179 216 L HN 0.505 nan 8.230 nan 0.000 0.429 217 I N 2.644 123.375 120.570 0.268 0.000 2.404 217 I HA 0.823 4.993 4.170 0.001 0.000 0.293 217 I C 0.486 176.759 176.117 0.260 0.000 0.992 217 I CA -0.512 60.926 61.300 0.231 0.000 1.149 217 I CB 1.552 39.689 38.000 0.229 0.000 1.315 217 I HN 0.621 nan 8.210 nan 0.000 0.446 218 G N 3.609 112.478 108.800 0.115 0.000 2.588 218 G HA2 0.409 4.370 3.960 0.001 0.000 0.281 218 G HA3 0.409 4.370 3.960 0.001 0.000 0.281 218 G C -0.180 174.528 174.900 -0.320 0.000 1.236 218 G CA -0.518 44.545 45.100 -0.062 0.000 0.969 218 G HN 0.909 nan 8.290 nan 0.000 0.504 219 S N -1.266 113.939 115.700 -0.824 0.000 2.560 219 S HA 0.407 4.877 4.470 0.001 0.000 0.284 219 S C 1.283 175.751 174.600 -0.220 0.000 1.327 219 S CA 0.375 58.078 58.200 -0.827 0.000 1.055 219 S CB 0.991 63.820 63.200 -0.619 0.000 0.868 219 S HN 2.310 nan 8.310 nan 0.000 0.506 220 G N 1.428 110.197 108.800 -0.052 0.000 2.147 220 G HA2 -0.191 3.770 3.960 0.001 0.000 0.244 220 G HA3 -0.191 3.770 3.960 0.001 0.000 0.244 220 G C -0.311 174.602 174.900 0.020 0.000 1.005 220 G CA 0.388 45.487 45.100 -0.001 0.000 0.713 220 G HN 0.850 nan 8.290 nan 0.000 0.515 221 E N -0.860 119.373 120.200 0.054 0.000 2.446 221 E HA 0.785 5.135 4.350 0.001 0.000 0.267 221 E C -0.006 176.648 176.600 0.090 0.000 0.955 221 E CA -1.054 55.382 56.400 0.060 0.000 0.842 221 E CB 1.530 31.266 29.700 0.060 0.000 1.504 221 E HN 0.409 nan 8.360 nan 0.000 0.438 222 K N 0.023 120.466 120.400 0.072 0.000 2.507 222 K HA 0.701 5.021 4.320 0.001 0.000 0.284 222 K C -1.572 175.063 176.600 0.057 0.000 1.038 222 K CA -0.871 55.458 56.287 0.070 0.000 0.903 222 K CB 2.089 34.612 32.500 0.039 0.000 1.531 222 K HN 0.450 nan 8.250 nan 0.000 0.430 223 D N -0.714 119.711 120.400 0.041 0.000 2.653 223 D HA 0.419 5.059 4.640 0.001 0.000 0.258 223 D C -1.809 174.480 176.300 -0.018 0.000 1.252 223 D CA -0.192 53.824 54.000 0.027 0.000 0.777 223 D CB 2.471 43.312 40.800 0.067 0.000 1.339 223 D HN 0.547 nan 8.370 nan 0.000 0.422 224 S N 0.300 115.977 115.700 -0.038 0.000 2.588 224 S HA 0.816 5.286 4.470 0.001 0.000 0.275 224 S C -1.991 172.565 174.600 -0.074 0.000 1.130 224 S CA -0.525 57.620 58.200 -0.091 0.000 0.855 224 S CB 1.441 64.581 63.200 -0.101 0.000 1.116 224 S HN 0.712 nan 8.310 nan 0.000 0.472 225 V N 2.808 122.658 119.914 -0.106 0.000 2.817 225 V HA 0.683 4.804 4.120 0.001 0.000 0.303 225 V C -1.230 174.813 176.094 -0.084 0.000 1.151 225 V CA -0.131 62.150 62.300 -0.031 0.000 0.929 225 V CB 2.103 33.980 31.823 0.089 0.000 1.030 225 V HN 0.962 nan 8.190 nan 0.000 0.427 226 T N 7.974 122.488 114.554 -0.067 0.000 2.779 226 T HA 0.750 5.100 4.350 0.001 0.000 0.280 226 T C -0.733 173.959 174.700 -0.015 0.000 0.987 226 T CA -0.067 61.928 62.100 -0.176 0.000 0.966 226 T CB 0.737 69.510 68.868 -0.158 0.000 0.933 226 T HN 0.636 nan 8.240 nan 0.000 0.442 227 F N -0.165 119.809 119.950 0.039 0.000 2.611 227 F HA 0.654 5.181 4.527 0.001 0.000 0.324 227 F C -0.146 175.689 175.800 0.059 0.000 1.061 227 F CA -1.518 56.516 58.000 0.056 0.000 0.954 227 F CB 0.958 40.010 39.000 0.086 0.000 1.301 227 F HN 0.263 nan 8.300 nan 0.000 0.482 228 D N 0.970 121.518 120.400 0.246 0.000 2.277 228 D HA 0.169 4.810 4.640 0.001 0.000 0.249 228 D C 0.844 177.253 176.300 0.183 0.000 1.134 228 D CA -0.003 54.082 54.000 0.141 0.000 0.863 228 D CB 2.192 43.051 40.800 0.097 0.000 1.143 228 D HN 0.481 nan 8.370 nan 0.000 0.458 229 V N 3.283 123.270 119.914 0.121 0.000 3.141 229 V HA -0.185 3.936 4.120 0.001 0.000 0.265 229 V C 2.230 178.361 176.094 0.061 0.000 1.126 229 V CA 1.713 64.075 62.300 0.102 0.000 1.141 229 V CB -0.356 31.508 31.823 0.068 0.000 0.743 229 V HN 0.619 nan 8.190 nan 0.000 0.492 230 S N -0.561 115.175 115.700 0.060 0.000 2.607 230 S HA 0.001 4.471 4.470 0.001 0.000 0.224 230 S C 1.396 176.024 174.600 0.046 0.000 0.969 230 S CA 0.321 58.549 58.200 0.047 0.000 0.927 230 S CB -0.249 62.977 63.200 0.043 0.000 0.772 230 S HN 0.623 nan 8.310 nan 0.000 0.533 231 K N 0.924 121.354 120.400 0.050 0.000 2.410 231 K HA 0.349 4.669 4.320 0.001 0.000 0.200 231 K C -0.365 176.224 176.600 -0.019 0.000 1.023 231 K CA 0.057 56.364 56.287 0.034 0.000 1.149 231 K CB 0.089 32.619 32.500 0.050 0.000 0.859 231 K HN 0.429 nan 8.250 nan 0.000 0.514 232 L N 2.029 123.232 121.223 -0.034 0.000 2.365 232 L HA 0.363 4.703 4.340 0.001 0.000 0.273 232 L C -0.347 176.569 176.870 0.076 0.000 1.000 232 L CA -0.943 53.836 54.840 -0.103 0.000 0.819 232 L CB 1.771 43.658 42.059 -0.287 0.000 1.284 232 L HN -0.024 nan 8.230 nan 0.000 0.418 233 K N 2.260 122.797 120.400 0.228 0.000 2.221 233 K HA 0.440 4.761 4.320 0.001 0.000 0.258 233 K C -0.500 176.219 176.600 0.198 0.000 0.944 233 K CA -0.752 55.641 56.287 0.175 0.000 0.823 233 K CB 2.153 34.737 32.500 0.139 0.000 1.113 233 K HN 0.648 nan 8.250 nan 0.000 0.431 234 E N 1.392 121.665 120.200 0.121 0.000 2.436 234 E HA 0.152 4.503 4.350 0.001 0.000 0.262 234 E C 0.415 177.057 176.600 0.070 0.000 1.063 234 E CA 0.063 56.521 56.400 0.097 0.000 0.944 234 E CB 0.090 29.827 29.700 0.061 0.000 0.950 234 E HN 0.896 nan 8.360 nan 0.000 0.444 235 G N 1.132 109.958 108.800 0.044 0.000 2.160 235 G HA2 -0.333 3.628 3.960 0.001 0.000 0.244 235 G HA3 -0.333 3.628 3.960 0.001 0.000 0.244 235 G C -0.198 174.677 174.900 -0.041 0.000 1.022 235 G CA 0.469 45.571 45.100 0.004 0.000 0.741 235 G HN 0.691 nan 8.290 nan 0.000 0.508 236 E N -0.402 119.748 120.200 -0.083 0.000 2.304 236 E HA 0.364 4.714 4.350 0.001 0.000 0.277 236 E C -0.149 176.145 176.600 -0.509 0.000 0.898 236 E CA -0.669 55.555 56.400 -0.292 0.000 0.764 236 E CB 0.974 30.459 29.700 -0.358 0.000 1.216 236 E HN 0.297 nan 8.360 nan 0.000 0.419 237 Q N 2.808 122.343 119.800 -0.442 0.000 2.293 237 Q HA 0.198 4.539 4.340 0.001 0.000 0.263 237 Q C -1.118 174.571 176.000 -0.517 0.000 1.002 237 Q CA 0.204 55.805 55.803 -0.336 0.000 0.910 237 Q CB 0.653 29.279 28.738 -0.186 0.000 1.185 237 Q HN 0.374 nan 8.270 nan 0.000 0.401 238 Y N 1.419 121.730 120.300 0.018 0.000 2.549 238 Y HA 0.588 5.138 4.550 0.000 0.000 0.339 238 Y C 0.234 176.161 175.900 0.046 0.000 1.053 238 Y CA -0.812 57.307 58.100 0.031 0.000 1.105 238 Y CB 1.643 40.125 38.460 0.037 0.000 1.258 238 Y HN 0.429 nan 8.280 nan 0.000 0.478 239 M N 3.106 122.847 119.600 0.234 0.000 2.365 239 M HA 0.328 4.809 4.480 0.001 0.000 0.287 239 M C -1.725 174.731 176.300 0.260 0.000 1.154 239 M CA -0.639 54.759 55.300 0.162 0.000 0.941 239 M CB 2.499 35.134 32.600 0.059 0.000 1.704 239 M HN 0.609 nan 8.290 nan 0.000 0.479 240 F N 1.784 121.752 119.950 0.030 0.000 2.422 240 F HA 0.966 5.494 4.527 0.000 0.000 0.333 240 F C -1.113 174.717 175.800 0.050 0.000 1.095 240 F CA -0.851 56.906 58.000 -0.404 0.000 1.038 240 F CB 0.813 39.321 39.000 -0.820 0.000 1.156 240 F HN 0.423 nan 8.300 nan 0.000 0.483 241 F N 0.917 120.876 119.950 0.016 0.000 2.713 241 F HA 0.589 5.116 4.527 0.000 0.000 0.311 241 F C -1.244 174.716 175.800 0.266 0.000 1.141 241 F CA -2.137 55.961 58.000 0.164 0.000 0.939 241 F CB 0.281 39.289 39.000 0.012 0.000 1.325 241 F HN 0.854 nan 8.300 nan 0.000 0.453 242 C N 1.168 120.696 119.300 0.381 0.000 2.358 242 C HA 0.688 5.148 4.460 0.001 0.000 0.342 242 C C 1.331 176.494 174.990 0.288 0.000 1.234 242 C CA 0.618 59.804 59.018 0.280 0.000 1.969 242 C CB 0.822 28.656 27.740 0.157 0.000 2.346 242 C HN 1.087 nan 8.230 nan 0.000 0.525 243 T N 1.605 116.296 114.554 0.228 0.000 3.105 243 T HA 0.196 4.546 4.350 0.001 0.000 0.253 243 T C 0.196 174.881 174.700 -0.025 0.000 1.047 243 T CA -0.199 62.000 62.100 0.165 0.000 0.944 243 T CB -0.394 68.579 68.868 0.175 0.000 1.016 243 T HN 0.658 nan 8.240 nan 0.000 0.544 244 F N 3.810 123.612 119.950 -0.246 0.000 2.543 244 F HA 0.337 4.864 4.527 0.001 0.000 0.375 244 F C -2.256 173.081 175.800 -0.772 0.000 1.075 244 F CA -2.620 54.976 58.000 -0.674 0.000 1.225 244 F CB 0.439 39.100 39.000 -0.564 0.000 1.099 244 F HN -0.010 nan 8.300 nan 0.000 0.561 245 P HA -0.020 nan 4.420 nan 0.000 0.261 245 P C 0.525 177.794 177.300 -0.051 0.000 1.158 245 P CA 1.907 64.786 63.100 -0.368 0.000 0.758 245 P CB 0.284 31.710 31.700 -0.456 0.000 0.763 246 G N 1.913 110.723 108.800 0.016 0.000 2.267 246 G HA2 -0.360 3.600 3.960 0.001 0.000 0.257 246 G HA3 -0.360 3.600 3.960 0.001 0.000 0.257 246 G C 1.098 176.139 174.900 0.235 0.000 0.998 246 G CA 0.531 45.709 45.100 0.129 0.000 0.620 246 G HN 0.697 nan 8.290 nan 0.000 0.529 247 H N 0.404 119.511 119.070 0.062 0.000 2.395 247 H HA 0.037 4.594 4.556 0.001 0.000 0.299 247 H C 2.916 178.250 175.328 0.010 0.000 1.070 247 H CA 1.278 57.343 56.048 0.028 0.000 1.356 247 H CB 0.031 29.819 29.762 0.043 0.000 1.401 247 H HN 0.544 nan 8.280 nan 0.000 0.524 248 S N 1.206 117.009 115.700 0.171 0.000 2.441 248 S HA -0.243 4.227 4.470 0.001 0.000 0.242 248 S C 2.319 176.948 174.600 0.047 0.000 1.018 248 S CA 0.906 59.177 58.200 0.118 0.000 0.988 248 S CB -0.265 62.980 63.200 0.075 0.000 0.778 248 S HN 0.472 nan 8.310 nan 0.000 0.498 249 A N 1.124 123.964 122.820 0.034 0.000 1.902 249 A HA 0.105 4.426 4.320 0.001 0.000 0.217 249 A C 2.263 179.843 177.584 -0.008 0.000 1.181 249 A CA 1.619 53.657 52.037 0.002 0.000 0.623 249 A CB -0.472 18.531 19.000 0.005 0.000 0.818 249 A HN 0.628 nan 8.150 nan 0.000 0.443 250 L N -2.105 119.109 121.223 -0.014 0.000 2.500 250 L HA 0.237 4.577 4.340 0.001 0.000 0.219 250 L C 0.733 177.588 176.870 -0.025 0.000 1.057 250 L CA 0.021 54.843 54.840 -0.032 0.000 0.854 250 L CB -0.288 41.729 42.059 -0.070 0.000 1.078 250 L HN 0.274 nan 8.230 nan 0.000 0.480 251 M N 3.328 122.893 119.600 -0.058 0.000 3.011 251 M HA 0.191 4.672 4.480 0.001 0.000 0.292 251 M C -0.279 176.149 176.300 0.215 0.000 1.440 251 M CA 0.549 55.788 55.300 -0.101 0.000 1.552 251 M CB -0.284 32.012 32.600 -0.506 0.000 1.187 251 M HN 0.133 nan 8.290 nan 0.000 0.520 252 K N 1.114 121.659 120.400 0.242 0.000 2.658 252 K HA 0.824 5.144 4.320 0.001 0.000 0.293 252 K C -1.476 174.891 176.600 -0.388 0.000 1.026 252 K CA -0.591 55.697 56.287 0.001 0.000 0.871 252 K CB 1.822 34.329 32.500 0.011 0.000 1.524 252 K HN 0.530 nan 8.250 nan 0.000 0.400 253 G N 0.187 108.424 108.800 -0.938 0.000 2.356 253 G HA2 0.379 4.339 3.960 0.001 0.000 0.294 253 G HA3 0.379 4.339 3.960 0.001 0.000 0.294 253 G C -1.102 173.406 174.900 -0.653 0.000 1.423 253 G CA -0.119 44.474 45.100 -0.844 0.000 0.806 253 G HN 0.898 nan 8.290 nan 0.000 0.527 254 T N -1.940 112.518 114.554 -0.160 0.000 2.874 254 T HA 0.736 5.086 4.350 0.001 0.000 0.281 254 T C -0.234 174.650 174.700 0.306 0.000 0.994 254 T CA -0.485 61.648 62.100 0.056 0.000 1.015 254 T CB 1.724 70.628 68.868 0.060 0.000 1.028 254 T HN 1.165 nan 8.240 nan 0.000 0.523 255 L N 1.158 122.560 121.223 0.298 0.000 2.431 255 L HA 0.743 5.084 4.340 0.001 0.000 0.266 255 L C -1.120 175.895 176.870 0.241 0.000 0.978 255 L CA -0.272 54.744 54.840 0.294 0.000 0.822 255 L CB 2.383 44.633 42.059 0.319 0.000 1.310 255 L HN 1.099 nan 8.230 nan 0.000 0.409 256 T N 3.321 117.967 114.554 0.154 0.000 3.041 256 T HA 0.460 4.810 4.350 0.001 0.000 0.321 256 T C -0.880 173.862 174.700 0.069 0.000 1.184 256 T CA -0.622 61.565 62.100 0.144 0.000 1.050 256 T CB 1.528 70.455 68.868 0.099 0.000 1.159 256 T HN 0.338 nan 8.240 nan 0.000 0.469 257 L N 2.615 123.888 121.223 0.084 0.000 2.367 257 L HA 0.613 4.953 4.340 0.001 0.000 0.275 257 L C 0.349 177.241 176.870 0.036 0.000 1.129 257 L CA 0.547 55.407 54.840 0.034 0.000 0.839 257 L CB 0.491 42.582 42.059 0.054 0.000 1.133 257 L HN 0.634 nan 8.230 nan 0.000 0.453 258 K N 0.000 120.411 120.400 0.019 0.000 2.780 258 K HA 0.000 4.320 4.320 0.001 0.000 0.191 258 K CA 0.000 56.301 56.287 0.024 0.000 0.838 258 K CB 0.000 32.515 32.500 0.024 0.000 1.064 258 K HN 0.000 nan 8.250 nan 0.000 0.543