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 1f5t_1_C DATA FIRST_RESID 3002 DATA SEQUENCE KDLVDTTEMY LRTIYELEEE GVTPLRARIA ERLEQSGPTV SQTVARMERD DATA SEQUENCE GLVVVASDRS LQMTPTGRTL ATAVMRKHRL AERLLTDIIG LDINKVHDEA DATA SEQUENCE DRWEHVMSDE VERRLVKVLK 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 3002 K HA 0.000 nan 4.320 nan 0.000 0.191 3002 K C 0.000 176.601 176.600 0.001 0.000 0.988 3002 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 3002 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 3003 D N 1.409 121.812 120.400 0.004 0.000 2.149 3003 D HA 0.001 4.641 4.640 0.000 0.000 0.201 3003 D C 1.384 177.696 176.300 0.019 0.000 0.972 3003 D CA 1.083 55.095 54.000 0.020 0.000 0.835 3003 D CB 0.333 41.147 40.800 0.024 0.000 0.966 3003 D HN 0.177 nan 8.370 nan 0.000 0.476 3004 L N -0.912 120.305 121.223 -0.011 0.000 2.607 3004 L HA 0.104 4.444 4.340 0.000 0.000 0.228 3004 L C 1.538 178.301 176.870 -0.178 0.000 1.123 3004 L CA -0.184 54.624 54.840 -0.054 0.000 0.890 3004 L CB 0.652 42.685 42.059 -0.043 0.000 1.103 3004 L HN -0.165 nan 8.230 nan 0.000 0.468 3005 V N -1.532 118.322 119.914 -0.099 0.000 0.558 3005 V HA -0.423 3.697 4.120 0.000 0.000 0.092 3005 V C 0.343 176.333 176.094 -0.173 0.000 2.022 3005 V CA 2.301 64.542 62.300 -0.097 0.000 3.478 3005 V CB -0.724 31.090 31.823 -0.014 0.000 0.770 3005 V HN 0.631 nan 8.190 nan 0.000 0.801 3006 D N -0.989 119.177 120.400 -0.390 0.000 2.473 3006 D HA 0.483 5.123 4.640 0.000 0.000 0.253 3006 D C 0.749 176.901 176.300 -0.246 0.000 1.233 3006 D CA 0.512 54.351 54.000 -0.268 0.000 0.908 3006 D CB 1.924 42.610 40.800 -0.189 0.000 1.170 3006 D HN 0.271 nan 8.370 nan 0.000 0.558 3007 T N 1.724 116.190 114.554 -0.146 0.000 2.746 3007 T HA -0.104 4.246 4.350 0.000 0.000 0.267 3007 T C 1.640 176.268 174.700 -0.121 0.000 1.039 3007 T CA 1.571 63.599 62.100 -0.120 0.000 1.142 3007 T CB 0.076 68.847 68.868 -0.162 0.000 0.866 3007 T HN 0.421 nan 8.240 nan 0.000 0.444 3008 T N 1.844 116.326 114.554 -0.121 0.000 2.737 3008 T HA -0.060 4.290 4.350 0.000 0.000 0.265 3008 T C 1.954 176.678 174.700 0.040 0.000 1.038 3008 T CA 1.069 63.124 62.100 -0.075 0.000 1.144 3008 T CB -0.233 68.599 68.868 -0.060 0.000 0.866 3008 T HN 0.512 nan 8.240 nan 0.000 0.434 3009 E N 0.606 120.837 120.200 0.051 0.000 2.118 3009 E HA -0.100 4.250 4.350 0.000 0.000 0.195 3009 E C 2.145 178.858 176.600 0.189 0.000 0.992 3009 E CA 0.939 57.421 56.400 0.138 0.000 0.804 3009 E CB -0.107 29.752 29.700 0.265 0.000 0.741 3009 E HN 0.346 nan 8.360 nan 0.000 0.458 3010 M N -0.628 119.072 119.600 0.166 0.000 2.319 3010 M HA -0.087 4.393 4.480 0.000 0.000 0.265 3010 M C 1.669 178.106 176.300 0.228 0.000 1.068 3010 M CA 1.286 56.706 55.300 0.200 0.000 1.118 3010 M CB -0.579 32.099 32.600 0.131 0.000 1.395 3010 M HN 0.220 nan 8.290 nan 0.000 0.435 3011 Y N 0.377 120.693 120.300 0.028 0.000 2.220 3011 Y HA -0.144 4.406 4.550 0.000 0.000 0.291 3011 Y C 2.358 178.286 175.900 0.046 0.000 1.129 3011 Y CA 0.681 58.799 58.100 0.029 0.000 1.161 3011 Y CB -0.044 38.427 38.460 0.018 0.000 0.997 3011 Y HN 0.074 nan 8.280 nan 0.000 0.522 3012 L N -0.352 121.001 121.223 0.216 0.000 1.970 3012 L HA -0.300 4.040 4.340 0.000 0.000 0.212 3012 L C 2.624 179.579 176.870 0.141 0.000 1.071 3012 L CA 1.490 56.421 54.840 0.152 0.000 0.751 3012 L CB -0.595 41.532 42.059 0.114 0.000 0.889 3012 L HN 0.150 nan 8.230 nan 0.000 0.432 3013 R N -0.449 120.118 120.500 0.111 0.000 2.103 3013 R HA -0.183 4.157 4.340 0.000 0.000 0.242 3013 R C 2.266 178.634 176.300 0.113 0.000 1.142 3013 R CA 2.213 58.364 56.100 0.084 0.000 0.960 3013 R CB -0.352 29.967 30.300 0.031 0.000 0.858 3013 R HN 0.361 nan 8.270 nan 0.000 0.439 3014 T N 1.159 115.755 114.554 0.071 0.000 2.708 3014 T HA -0.122 4.228 4.350 0.000 0.000 0.266 3014 T C 1.851 176.574 174.700 0.037 0.000 1.037 3014 T CA 1.506 63.620 62.100 0.024 0.000 1.146 3014 T CB -0.141 68.691 68.868 -0.061 0.000 0.865 3014 T HN 0.206 nan 8.240 nan 0.000 0.435 3015 I N -0.115 120.486 120.570 0.052 0.000 2.163 3015 I HA -0.212 3.958 4.170 0.000 0.000 0.243 3015 I C 2.283 178.447 176.117 0.079 0.000 1.085 3015 I CA 1.667 62.998 61.300 0.051 0.000 1.347 3015 I CB -0.451 37.592 38.000 0.071 0.000 1.044 3015 I HN 0.225 nan 8.210 nan 0.000 0.408 3016 Y N 1.934 122.239 120.300 0.008 0.000 2.097 3016 Y HA -0.302 4.248 4.550 0.000 0.000 0.282 3016 Y C 2.530 178.431 175.900 0.002 0.000 1.152 3016 Y CA 1.920 60.026 58.100 0.009 0.000 1.136 3016 Y CB -0.363 38.106 38.460 0.016 0.000 0.975 3016 Y HN 0.146 nan 8.280 nan 0.000 0.498 3017 E N -0.496 119.872 120.200 0.280 0.000 2.118 3017 E HA -0.228 4.122 4.350 0.000 0.000 0.195 3017 E C 2.058 178.664 176.600 0.009 0.000 0.992 3017 E CA 1.092 57.584 56.400 0.153 0.000 0.804 3017 E CB -0.305 29.472 29.700 0.127 0.000 0.741 3017 E HN 0.328 nan 8.360 nan 0.000 0.458 3018 L N 1.572 122.794 121.223 -0.001 0.000 2.042 3018 L HA -0.210 4.130 4.340 0.000 0.000 0.210 3018 L C 1.945 178.776 176.870 -0.065 0.000 1.076 3018 L CA 1.783 56.604 54.840 -0.031 0.000 0.749 3018 L CB -0.634 41.409 42.059 -0.027 0.000 0.893 3018 L HN 0.116 nan 8.230 nan 0.000 0.432 3019 E N -0.970 119.164 120.200 -0.110 0.000 2.110 3019 E HA -0.217 4.133 4.350 0.000 0.000 0.193 3019 E C 2.007 178.507 176.600 -0.166 0.000 0.988 3019 E CA 1.038 57.350 56.400 -0.148 0.000 0.804 3019 E CB -0.013 29.565 29.700 -0.203 0.000 0.745 3019 E HN 0.558 nan 8.360 nan 0.000 0.458 3020 E N 0.650 120.725 120.200 -0.208 0.000 2.110 3020 E HA -0.196 4.154 4.350 0.000 0.000 0.193 3020 E C 1.551 178.106 176.600 -0.075 0.000 0.988 3020 E CA 0.929 57.239 56.400 -0.150 0.000 0.804 3020 E CB 0.014 29.651 29.700 -0.105 0.000 0.745 3020 E HN 0.354 nan 8.360 nan 0.000 0.458 3021 E N -0.706 119.460 120.200 -0.057 0.000 2.481 3021 E HA 0.034 4.384 4.350 0.000 0.000 0.195 3021 E C 1.037 177.614 176.600 -0.038 0.000 1.047 3021 E CA 0.336 56.714 56.400 -0.036 0.000 0.867 3021 E CB 0.363 30.047 29.700 -0.027 0.000 0.858 3021 E HN 0.340 nan 8.360 nan 0.000 0.513 3022 G N 1.201 109.971 108.800 -0.050 0.000 2.148 3022 G HA2 -0.276 3.684 3.960 0.000 0.000 0.254 3022 G HA3 -0.276 3.684 3.960 0.000 0.000 0.254 3022 G C 0.252 175.130 174.900 -0.036 0.000 0.981 3022 G CA 0.182 45.257 45.100 -0.043 0.000 0.670 3022 G HN 0.169 nan 8.290 nan 0.000 0.528 3023 V N 1.422 121.314 119.914 -0.037 0.000 2.465 3023 V HA 0.470 4.590 4.120 0.000 0.000 0.279 3023 V C 1.184 177.259 176.094 -0.031 0.000 1.045 3023 V CA -0.012 62.270 62.300 -0.031 0.000 0.938 3023 V CB 1.460 33.266 31.823 -0.029 0.000 0.986 3023 V HN 0.319 nan 8.190 nan 0.000 0.467 3024 T N 8.197 122.736 114.554 -0.026 0.000 2.871 3024 T HA 0.086 4.436 4.350 0.000 0.000 0.296 3024 T C -2.069 172.617 174.700 -0.023 0.000 0.998 3024 T CA -0.147 61.939 62.100 -0.023 0.000 1.162 3024 T CB 0.339 69.196 68.868 -0.018 0.000 0.947 3024 T HN 0.580 nan 8.240 nan 0.000 0.536 3025 P HA 0.264 nan 4.420 nan 0.000 0.273 3025 P C -0.689 176.602 177.300 -0.016 0.000 1.428 3025 P CA -0.103 62.984 63.100 -0.021 0.000 0.995 3025 P CB 0.191 31.881 31.700 -0.015 0.000 1.286 3026 L N 3.918 125.128 121.223 -0.021 0.000 2.331 3026 L HA 0.390 4.730 4.340 0.000 0.000 0.275 3026 L C 2.140 178.995 176.870 -0.025 0.000 1.022 3026 L CA -1.042 53.788 54.840 -0.016 0.000 0.812 3026 L CB 1.794 43.844 42.059 -0.015 0.000 1.257 3026 L HN 0.208 nan 8.230 nan 0.000 0.435 3027 R N 1.644 122.136 120.500 -0.013 0.000 2.103 3027 R HA -0.206 4.134 4.340 0.000 0.000 0.242 3027 R C 1.945 178.223 176.300 -0.035 0.000 1.142 3027 R CA 1.528 57.617 56.100 -0.017 0.000 0.960 3027 R CB -0.489 29.818 30.300 0.012 0.000 0.858 3027 R HN 0.838 nan 8.270 nan 0.000 0.439 3028 A N 1.568 124.374 122.820 -0.024 0.000 1.948 3028 A HA -0.193 4.127 4.320 0.000 0.000 0.220 3028 A C 2.092 179.652 177.584 -0.040 0.000 1.177 3028 A CA 1.298 53.319 52.037 -0.025 0.000 0.636 3028 A CB -0.332 18.658 19.000 -0.017 0.000 0.815 3028 A HN 0.126 nan 8.150 nan 0.000 0.449 3029 R N -0.284 120.188 120.500 -0.047 0.000 2.081 3029 R HA -0.038 4.302 4.340 0.000 0.000 0.235 3029 R C 2.006 178.255 176.300 -0.086 0.000 1.131 3029 R CA 1.420 57.486 56.100 -0.056 0.000 0.960 3029 R CB -0.930 29.340 30.300 -0.050 0.000 0.856 3029 R HN 0.687 nan 8.270 nan 0.000 0.436 3030 I N 0.650 121.141 120.570 -0.131 0.000 2.179 3030 I HA -0.260 3.911 4.170 0.000 0.000 0.242 3030 I C 2.541 178.549 176.117 -0.182 0.000 1.088 3030 I CA 1.301 62.462 61.300 -0.233 0.000 1.357 3030 I CB -0.564 37.184 38.000 -0.419 0.000 1.051 3030 I HN 0.080 nan 8.210 nan 0.000 0.409 3031 A N 0.902 123.652 122.820 -0.117 0.000 1.859 3031 A HA -0.282 4.038 4.320 0.000 0.000 0.217 3031 A C 2.191 179.747 177.584 -0.048 0.000 1.198 3031 A CA 2.142 54.142 52.037 -0.062 0.000 0.629 3031 A CB -0.814 18.168 19.000 -0.030 0.000 0.830 3031 A HN 0.467 nan 8.150 nan 0.000 0.446 3032 E N -0.593 119.581 120.200 -0.044 0.000 2.021 3032 E HA -0.253 4.097 4.350 0.000 0.000 0.200 3032 E C 2.383 178.962 176.600 -0.034 0.000 1.015 3032 E CA 1.653 58.033 56.400 -0.032 0.000 0.824 3032 E CB -0.279 29.402 29.700 -0.031 0.000 0.762 3032 E HN 0.560 nan 8.360 nan 0.000 0.454 3033 R N 0.414 120.885 120.500 -0.048 0.000 2.073 3033 R HA -0.088 4.252 4.340 0.000 0.000 0.234 3033 R C 2.323 178.603 176.300 -0.034 0.000 1.134 3033 R CA 1.124 57.198 56.100 -0.042 0.000 0.952 3033 R CB -0.376 29.892 30.300 -0.053 0.000 0.850 3033 R HN 0.207 nan 8.270 nan 0.000 0.433 3034 L N 1.213 122.402 121.223 -0.057 0.000 2.612 3034 L HA 0.093 4.433 4.340 0.000 0.000 0.230 3034 L C -0.332 176.538 176.870 0.000 0.000 1.140 3034 L CA 0.017 54.843 54.840 -0.024 0.000 0.896 3034 L CB -0.442 41.593 42.059 -0.040 0.000 1.065 3034 L HN 0.226 nan 8.230 nan 0.000 0.447 3035 E N 1.234 121.428 120.200 -0.009 0.000 2.273 3035 E HA -0.225 4.125 4.350 0.000 0.000 0.177 3035 E C -0.330 176.279 176.600 0.015 0.000 1.511 3035 E CA 0.322 56.724 56.400 0.003 0.000 0.675 3035 E CB -1.209 28.497 29.700 0.009 0.000 1.094 3035 E HN 0.589 nan 8.360 nan 0.000 0.348 3036 Q N 0.072 119.881 119.800 0.016 0.000 2.451 3036 Q HA 0.472 4.812 4.340 0.000 0.000 0.281 3036 Q C -0.185 175.832 176.000 0.029 0.000 1.099 3036 Q CA -0.777 55.048 55.803 0.036 0.000 0.806 3036 Q CB 2.045 30.828 28.738 0.075 0.000 1.419 3036 Q HN 0.260 nan 8.270 nan 0.000 0.427 3037 S N -0.303 115.417 115.700 0.033 0.000 2.568 3037 S HA 0.102 4.572 4.470 0.000 0.000 0.282 3037 S C 1.228 175.846 174.600 0.031 0.000 1.338 3037 S CA 0.325 58.541 58.200 0.026 0.000 1.045 3037 S CB 0.811 64.026 63.200 0.025 0.000 0.873 3037 S HN 0.787 nan 8.310 nan 0.000 0.516 3038 G N 3.945 112.758 108.800 0.021 0.000 2.529 3038 G HA2 -0.152 3.808 3.960 0.000 0.000 0.219 3038 G HA3 -0.152 3.808 3.960 0.000 0.000 0.219 3038 G C -1.036 173.882 174.900 0.031 0.000 1.177 3038 G CA 0.979 46.091 45.100 0.021 0.000 0.773 3038 G HN 0.704 nan 8.290 nan 0.000 0.573 3039 P HA 0.047 nan 4.420 nan 0.000 0.223 3039 P C 1.874 179.197 177.300 0.038 0.000 1.151 3039 P CA 1.246 64.363 63.100 0.028 0.000 0.787 3039 P CB 0.027 31.739 31.700 0.020 0.000 0.788 3040 T N -1.328 113.255 114.554 0.048 0.000 2.896 3040 T HA -0.051 4.299 4.350 0.000 0.000 0.263 3040 T C 1.805 176.569 174.700 0.106 0.000 1.050 3040 T CA 0.922 63.058 62.100 0.061 0.000 1.140 3040 T CB -0.784 68.123 68.868 0.065 0.000 0.877 3040 T HN -0.104 nan 8.240 nan 0.000 0.457 3041 V N 1.563 121.558 119.914 0.135 0.000 2.358 3041 V HA -0.147 3.973 4.120 0.000 0.000 0.246 3041 V C 2.697 178.897 176.094 0.177 0.000 1.047 3041 V CA 1.651 64.083 62.300 0.221 0.000 1.035 3041 V CB -0.732 31.159 31.823 0.112 0.000 0.658 3041 V HN 0.420 nan 8.190 nan 0.000 0.452 3042 S N -0.726 115.031 115.700 0.095 0.000 2.368 3042 S HA -0.264 4.207 4.470 0.000 0.000 0.225 3042 S C 1.961 176.593 174.600 0.053 0.000 1.030 3042 S CA 1.606 59.847 58.200 0.068 0.000 0.999 3042 S CB -0.271 62.955 63.200 0.042 0.000 0.844 3042 S HN 0.652 nan 8.310 nan 0.000 0.459 3043 Q N 0.500 120.324 119.800 0.039 0.000 1.948 3043 Q HA -0.125 4.215 4.340 0.000 0.000 0.205 3043 Q C 2.465 178.460 176.000 -0.008 0.000 0.992 3043 Q CA 1.911 57.721 55.803 0.012 0.000 0.849 3043 Q CB -0.736 28.003 28.738 0.003 0.000 0.918 3043 Q HN 0.458 nan 8.270 nan 0.000 0.421 3044 T N 0.838 115.374 114.554 -0.029 0.000 2.653 3044 T HA -0.185 4.165 4.350 0.000 0.000 0.268 3044 T C 2.010 176.651 174.700 -0.099 0.000 1.035 3044 T CA 1.608 63.619 62.100 -0.149 0.000 1.154 3044 T CB -0.476 68.166 68.868 -0.378 0.000 0.862 3044 T HN 0.046 nan 8.240 nan 0.000 0.441 3045 V N 1.548 121.492 119.914 0.050 0.000 2.295 3045 V HA -0.201 3.919 4.120 0.000 0.000 0.246 3045 V C 2.881 178.994 176.094 0.032 0.000 1.049 3045 V CA 1.757 64.110 62.300 0.088 0.000 1.024 3045 V CB -1.283 30.622 31.823 0.138 0.000 0.648 3045 V HN 0.576 nan 8.190 nan 0.000 0.447 3046 A N 0.072 122.906 122.820 0.023 0.000 1.892 3046 A HA -0.326 3.994 4.320 0.000 0.000 0.218 3046 A C 2.381 179.962 177.584 -0.005 0.000 1.188 3046 A CA 2.447 54.490 52.037 0.011 0.000 0.631 3046 A CB -0.660 18.345 19.000 0.009 0.000 0.822 3046 A HN 0.522 nan 8.150 nan 0.000 0.447 3047 R N -0.939 119.548 120.500 -0.023 0.000 2.091 3047 R HA -0.124 4.216 4.340 0.000 0.000 0.238 3047 R C 2.182 178.462 176.300 -0.033 0.000 1.136 3047 R CA 1.990 58.070 56.100 -0.035 0.000 0.959 3047 R CB -0.328 29.937 30.300 -0.059 0.000 0.856 3047 R HN 0.579 nan 8.270 nan 0.000 0.437 3048 M N -0.140 119.438 119.600 -0.037 0.000 2.132 3048 M HA -0.152 4.328 4.480 0.000 0.000 0.263 3048 M C 2.251 178.552 176.300 0.002 0.000 1.065 3048 M CA 1.805 57.093 55.300 -0.021 0.000 1.122 3048 M CB -0.228 32.367 32.600 -0.008 0.000 1.365 3048 M HN 0.256 nan 8.290 nan 0.000 0.411 3049 E N 0.661 120.867 120.200 0.010 0.000 2.110 3049 E HA -0.237 4.113 4.350 0.000 0.000 0.193 3049 E C 2.112 178.716 176.600 0.007 0.000 0.988 3049 E CA 1.104 57.513 56.400 0.014 0.000 0.804 3049 E CB -0.008 29.703 29.700 0.018 0.000 0.745 3049 E HN 0.330 nan 8.360 nan 0.000 0.458 3050 R N 0.427 120.927 120.500 0.001 0.000 2.105 3050 R HA -0.145 4.195 4.340 0.000 0.000 0.239 3050 R C 0.602 176.900 176.300 -0.002 0.000 1.135 3050 R CA 1.861 57.960 56.100 -0.002 0.000 0.967 3050 R CB -0.037 30.258 30.300 -0.007 0.000 0.861 3050 R HN 0.179 nan 8.270 nan 0.000 0.442 3051 D N -0.420 119.978 120.400 -0.004 0.000 2.336 3051 D HA 0.101 4.742 4.640 0.000 0.000 0.228 3051 D C 0.250 176.552 176.300 0.003 0.000 1.120 3051 D CA 0.755 54.753 54.000 -0.003 0.000 0.839 3051 D CB 0.435 41.230 40.800 -0.009 0.000 0.932 3051 D HN 0.484 nan 8.370 nan 0.000 0.509 3052 G N 1.624 110.428 108.800 0.007 0.000 2.370 3052 G HA2 -0.270 3.690 3.960 0.000 0.000 0.293 3052 G HA3 -0.270 3.690 3.960 0.000 0.000 0.293 3052 G C 0.656 175.567 174.900 0.017 0.000 0.992 3052 G CA 0.037 45.144 45.100 0.012 0.000 1.247 3052 G HN 0.434 nan 8.290 nan 0.000 0.505 3053 L N -1.171 120.064 121.223 0.021 0.000 2.781 3053 L HA 0.519 4.859 4.340 0.000 0.000 0.245 3053 L C 0.879 177.774 176.870 0.041 0.000 1.118 3053 L CA 0.225 55.083 54.840 0.030 0.000 0.918 3053 L CB 0.927 43.004 42.059 0.029 0.000 1.246 3053 L HN 0.402 nan 8.230 nan 0.000 0.526 3054 V N -0.566 119.370 119.914 0.038 0.000 3.282 3054 V HA 0.551 4.671 4.120 0.000 0.000 0.295 3054 V C -1.825 174.289 176.094 0.034 0.000 1.451 3054 V CA -0.543 61.783 62.300 0.043 0.000 1.062 3054 V CB 2.906 34.765 31.823 0.060 0.000 1.128 3054 V HN -0.299 nan 8.190 nan 0.000 0.456 3055 V N 3.083 123.016 119.914 0.032 0.000 2.733 3055 V HA 0.480 4.600 4.120 0.000 0.000 0.306 3055 V C -0.537 175.571 176.094 0.025 0.000 1.084 3055 V CA -0.743 61.572 62.300 0.025 0.000 0.905 3055 V CB 1.846 33.680 31.823 0.020 0.000 1.010 3055 V HN 0.698 nan 8.190 nan 0.000 0.424 3056 V N 4.206 124.134 119.914 0.023 0.000 2.427 3056 V HA 0.546 4.666 4.120 0.000 0.000 0.268 3056 V C 1.095 177.198 176.094 0.015 0.000 1.046 3056 V CA 0.220 62.532 62.300 0.021 0.000 0.970 3056 V CB 0.786 32.622 31.823 0.022 0.000 1.001 3056 V HN 1.103 nan 8.190 nan 0.000 0.476 3057 A N 4.347 127.174 122.820 0.013 0.000 2.297 3057 A HA 0.176 4.496 4.320 0.000 0.000 0.279 3057 A C 1.735 179.324 177.584 0.008 0.000 1.219 3057 A CA 0.839 52.881 52.037 0.009 0.000 0.827 3057 A CB -0.087 18.916 19.000 0.006 0.000 1.129 3057 A HN 0.789 nan 8.150 nan 0.000 0.511 3058 S N -1.021 114.682 115.700 0.005 0.000 2.486 3058 S HA -0.041 4.429 4.470 0.000 0.000 0.220 3058 S C 0.954 175.556 174.600 0.004 0.000 1.011 3058 S CA 0.882 59.085 58.200 0.005 0.000 0.921 3058 S CB -0.342 62.861 63.200 0.004 0.000 0.785 3058 S HN 0.773 nan 8.310 nan 0.000 0.517 3059 D N 0.270 120.671 120.400 0.003 0.000 2.358 3059 D HA 0.142 4.782 4.640 0.000 0.000 0.224 3059 D C 0.524 176.826 176.300 0.002 0.000 1.123 3059 D CA -0.151 53.850 54.000 0.001 0.000 0.833 3059 D CB -0.169 40.631 40.800 -0.000 0.000 0.946 3059 D HN 0.306 nan 8.370 nan 0.000 0.505 3060 R N -0.513 119.990 120.500 0.004 0.000 3.840 3060 R HA -0.142 4.198 4.340 0.000 0.000 0.464 3060 R C 0.046 176.349 176.300 0.006 0.000 0.986 3060 R CA 0.953 57.057 56.100 0.006 0.000 1.305 3060 R CB -2.434 27.869 30.300 0.004 0.000 1.950 3060 R HN 0.425 nan 8.270 nan 0.000 0.526 3061 S N 1.007 116.710 115.700 0.004 0.000 2.580 3061 S HA 0.460 4.930 4.470 0.000 0.000 0.274 3061 S C 0.575 175.180 174.600 0.009 0.000 1.329 3061 S CA -0.793 57.408 58.200 0.003 0.000 1.036 3061 S CB 1.181 64.380 63.200 -0.002 0.000 0.919 3061 S HN 0.245 nan 8.310 nan 0.000 0.515 3062 L N 2.660 123.890 121.223 0.011 0.000 2.283 3062 L HA 0.262 4.602 4.340 0.000 0.000 0.287 3062 L C 0.098 176.980 176.870 0.021 0.000 1.073 3062 L CA -0.410 54.443 54.840 0.022 0.000 0.822 3062 L CB 0.339 42.415 42.059 0.029 0.000 1.186 3062 L HN 0.601 nan 8.230 nan 0.000 0.436 3063 Q N 5.040 124.853 119.800 0.023 0.000 2.390 3063 Q HA 0.401 4.741 4.340 0.000 0.000 0.249 3063 Q C -0.259 175.760 176.000 0.031 0.000 0.996 3063 Q CA -0.132 55.684 55.803 0.021 0.000 0.899 3063 Q CB 1.951 30.699 28.738 0.017 0.000 1.216 3063 Q HN 0.611 nan 8.270 nan 0.000 0.465 3064 M N 2.273 121.895 119.600 0.038 0.000 2.217 3064 M HA 0.074 4.554 4.480 0.000 0.000 0.352 3064 M C 0.743 177.068 176.300 0.042 0.000 1.376 3064 M CA 0.115 55.445 55.300 0.050 0.000 1.107 3064 M CB 0.523 33.165 32.600 0.070 0.000 1.723 3064 M HN 0.502 nan 8.290 nan 0.000 0.461 3065 T N 0.766 115.344 114.554 0.040 0.000 2.849 3065 T HA 0.297 4.647 4.350 0.000 0.000 0.284 3065 T C -2.051 172.671 174.700 0.036 0.000 1.004 3065 T CA -1.701 60.418 62.100 0.032 0.000 1.021 3065 T CB 0.880 69.764 68.868 0.027 0.000 1.013 3065 T HN 0.367 nan 8.240 nan 0.000 0.527 3066 P HA -0.172 nan 4.420 nan 0.000 0.217 3066 P C 1.699 179.019 177.300 0.032 0.000 1.162 3066 P CA 1.703 64.821 63.100 0.031 0.000 0.901 3066 P CB -0.336 31.378 31.700 0.024 0.000 0.793 3067 T N -1.270 113.300 114.554 0.027 0.000 2.684 3067 T HA -0.139 4.211 4.350 0.000 0.000 0.267 3067 T C 1.981 176.701 174.700 0.032 0.000 1.036 3067 T CA 1.849 63.964 62.100 0.026 0.000 1.148 3067 T CB -1.439 67.442 68.868 0.021 0.000 0.863 3067 T HN 0.224 nan 8.240 nan 0.000 0.436 3068 G N 1.095 109.918 108.800 0.039 0.000 2.446 3068 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 3068 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 3068 G C 1.600 176.538 174.900 0.063 0.000 1.168 3068 G CA 0.926 46.057 45.100 0.050 0.000 0.771 3068 G HN 0.412 nan 8.290 nan 0.000 0.551 3069 R N -0.416 120.126 120.500 0.071 0.000 2.096 3069 R HA -0.052 4.288 4.340 0.000 0.000 0.235 3069 R C 2.746 179.087 176.300 0.068 0.000 1.127 3069 R CA 1.689 57.847 56.100 0.098 0.000 0.968 3069 R CB -0.415 29.945 30.300 0.101 0.000 0.861 3069 R HN 0.338 nan 8.270 nan 0.000 0.440 3070 T N 1.376 115.957 114.554 0.046 0.000 2.684 3070 T HA -0.142 4.208 4.350 0.000 0.000 0.267 3070 T C 1.738 176.445 174.700 0.012 0.000 1.036 3070 T CA 1.502 63.618 62.100 0.027 0.000 1.148 3070 T CB -0.133 68.749 68.868 0.023 0.000 0.863 3070 T HN 0.163 nan 8.240 nan 0.000 0.436 3071 L N 0.785 122.018 121.223 0.017 0.000 1.994 3071 L HA -0.109 4.231 4.340 0.000 0.000 0.208 3071 L C 3.117 179.980 176.870 -0.012 0.000 1.071 3071 L CA 1.337 56.183 54.840 0.009 0.000 0.745 3071 L CB -0.993 41.081 42.059 0.024 0.000 0.892 3071 L HN 0.235 nan 8.230 nan 0.000 0.431 3072 A N 0.371 123.190 122.820 -0.002 0.000 1.870 3072 A HA -0.321 3.999 4.320 0.000 0.000 0.219 3072 A C 2.373 179.823 177.584 -0.223 0.000 1.224 3072 A CA 3.085 55.087 52.037 -0.058 0.000 0.650 3072 A CB -1.381 17.646 19.000 0.046 0.000 0.836 3072 A HN 0.473 nan 8.150 nan 0.000 0.454 3073 T N 0.396 114.824 114.554 -0.210 0.000 2.635 3073 T HA -0.140 4.210 4.350 0.000 0.000 0.267 3073 T C 2.186 176.786 174.700 -0.167 0.000 1.040 3073 T CA 2.361 64.310 62.100 -0.251 0.000 1.156 3073 T CB -0.822 67.998 68.868 -0.079 0.000 0.863 3073 T HN 0.765 nan 8.240 nan 0.000 0.430 3074 A N 1.328 124.095 122.820 -0.088 0.000 1.869 3074 A HA -0.148 4.172 4.320 0.000 0.000 0.218 3074 A C 2.645 180.188 177.584 -0.067 0.000 1.203 3074 A CA 2.244 54.248 52.037 -0.056 0.000 0.638 3074 A CB -1.354 17.630 19.000 -0.027 0.000 0.831 3074 A HN 0.354 nan 8.150 nan 0.000 0.450 3075 V N -0.676 119.196 119.914 -0.071 0.000 2.231 3075 V HA -0.374 3.746 4.120 0.000 0.000 0.248 3075 V C 2.556 178.595 176.094 -0.093 0.000 1.054 3075 V CA 2.686 64.944 62.300 -0.070 0.000 1.015 3075 V CB -0.875 30.922 31.823 -0.044 0.000 0.638 3075 V HN 0.634 nan 8.190 nan 0.000 0.444 3076 M N -0.021 119.477 119.600 -0.170 0.000 2.108 3076 M HA -0.231 4.249 4.480 0.000 0.000 0.257 3076 M C 2.214 178.471 176.300 -0.071 0.000 1.071 3076 M CA 2.114 57.300 55.300 -0.190 0.000 1.093 3076 M CB -0.743 31.563 32.600 -0.489 0.000 1.345 3076 M HN 0.268 nan 8.290 nan 0.000 0.403 3077 R N -0.268 120.182 120.500 -0.083 0.000 2.070 3077 R HA -0.146 4.194 4.340 0.000 0.000 0.233 3077 R C 2.015 178.303 176.300 -0.020 0.000 1.137 3077 R CA 1.869 57.945 56.100 -0.040 0.000 0.945 3077 R CB -0.172 30.103 30.300 -0.041 0.000 0.845 3077 R HN 0.385 nan 8.270 nan 0.000 0.430 3078 K N -1.010 119.377 120.400 -0.022 0.000 2.209 3078 K HA -0.210 4.110 4.320 0.000 0.000 0.204 3078 K C 2.015 178.602 176.600 -0.021 0.000 1.048 3078 K CA 1.528 57.804 56.287 -0.017 0.000 0.940 3078 K CB -0.330 32.158 32.500 -0.018 0.000 0.729 3078 K HN 0.355 nan 8.250 nan 0.000 0.451 3079 H N 1.656 120.658 119.070 -0.113 0.000 2.290 3079 H HA -0.066 4.490 4.556 0.000 0.000 0.298 3079 H C 1.976 177.228 175.328 -0.128 0.000 1.087 3079 H CA 1.884 57.843 56.048 -0.148 0.000 1.291 3079 H CB 0.152 29.816 29.762 -0.164 0.000 1.369 3079 H HN 0.027 nan 8.280 nan 0.000 0.492 3080 R N -0.263 120.153 120.500 -0.139 0.000 2.073 3080 R HA -0.062 4.278 4.340 0.000 0.000 0.234 3080 R C 2.707 178.914 176.300 -0.154 0.000 1.134 3080 R CA 1.484 57.487 56.100 -0.162 0.000 0.952 3080 R CB -0.404 29.878 30.300 -0.030 0.000 0.850 3080 R HN 0.307 nan 8.270 nan 0.000 0.433 3081 L N 0.190 121.356 121.223 -0.095 0.000 2.042 3081 L HA -0.227 4.113 4.340 0.000 0.000 0.210 3081 L C 2.624 179.440 176.870 -0.091 0.000 1.076 3081 L CA 1.367 56.167 54.840 -0.067 0.000 0.749 3081 L CB -0.539 41.503 42.059 -0.029 0.000 0.893 3081 L HN 0.308 nan 8.230 nan 0.000 0.432 3082 A N -0.338 122.409 122.820 -0.121 0.000 1.858 3082 A HA -0.251 4.069 4.320 0.000 0.000 0.216 3082 A C 2.148 179.554 177.584 -0.297 0.000 1.190 3082 A CA 1.738 53.682 52.037 -0.155 0.000 0.617 3082 A CB -0.596 18.325 19.000 -0.131 0.000 0.827 3082 A HN 0.408 nan 8.150 nan 0.000 0.443 3083 E N -0.615 119.361 120.200 -0.373 0.000 2.114 3083 E HA -0.264 4.086 4.350 0.000 0.000 0.199 3083 E C 2.368 178.833 176.600 -0.226 0.000 1.008 3083 E CA 1.683 57.871 56.400 -0.354 0.000 0.810 3083 E CB -0.124 29.336 29.700 -0.401 0.000 0.739 3083 E HN 0.568 nan 8.360 nan 0.000 0.456 3084 R N 0.303 120.701 120.500 -0.170 0.000 2.056 3084 R HA -0.059 4.281 4.340 0.000 0.000 0.227 3084 R C 2.558 178.793 176.300 -0.109 0.000 1.149 3084 R CA 0.868 56.901 56.100 -0.111 0.000 0.937 3084 R CB -0.718 29.536 30.300 -0.076 0.000 0.835 3084 R HN 0.190 nan 8.270 nan 0.000 0.430 3085 L N 1.720 122.885 121.223 -0.098 0.000 2.085 3085 L HA -0.261 4.079 4.340 0.000 0.000 0.218 3085 L C 1.902 178.705 176.870 -0.111 0.000 1.080 3085 L CA 1.924 56.722 54.840 -0.070 0.000 0.776 3085 L CB -0.597 41.449 42.059 -0.023 0.000 0.891 3085 L HN 0.308 nan 8.230 nan 0.000 0.437 3086 L N -0.778 120.316 121.223 -0.214 0.000 2.005 3086 L HA -0.202 4.138 4.340 0.000 0.000 0.207 3086 L C 2.625 179.402 176.870 -0.156 0.000 1.072 3086 L CA 1.937 56.621 54.840 -0.259 0.000 0.744 3086 L CB -0.832 40.978 42.059 -0.414 0.000 0.895 3086 L HN 0.269 nan 8.230 nan 0.000 0.433 3087 T N -1.530 112.941 114.554 -0.138 0.000 2.985 3087 T HA -0.116 4.234 4.350 0.000 0.000 0.266 3087 T C 1.376 176.039 174.700 -0.062 0.000 1.076 3087 T CA 1.236 63.281 62.100 -0.091 0.000 1.135 3087 T CB -0.034 68.783 68.868 -0.084 0.000 0.890 3087 T HN 0.235 nan 8.240 nan 0.000 0.480 3088 D N 0.693 121.057 120.400 -0.060 0.000 2.197 3088 D HA 0.124 4.764 4.640 0.000 0.000 0.212 3088 D C 1.882 178.165 176.300 -0.028 0.000 0.963 3088 D CA 1.005 54.982 54.000 -0.039 0.000 0.864 3088 D CB -0.073 40.706 40.800 -0.036 0.000 1.009 3088 D HN 0.632 nan 8.370 nan 0.000 0.479 3089 I N -2.459 118.095 120.570 -0.027 0.000 3.854 3089 I HA 0.254 4.424 4.170 0.000 0.000 0.312 3089 I C 1.454 177.565 176.117 -0.008 0.000 1.273 3089 I CA 0.317 61.610 61.300 -0.012 0.000 1.298 3089 I CB 0.256 38.255 38.000 -0.002 0.000 1.071 3089 I HN -0.192 nan 8.210 nan 0.000 0.428 3090 I N 1.690 122.248 120.570 -0.020 0.000 3.526 3090 I HA 0.315 4.485 4.170 0.000 0.000 0.294 3090 I C 1.191 177.295 176.117 -0.021 0.000 1.229 3090 I CA 0.610 61.902 61.300 -0.013 0.000 1.408 3090 I CB -0.125 37.863 38.000 -0.019 0.000 1.127 3090 I HN 0.380 nan 8.210 nan 0.000 0.439 3091 G N 3.521 112.300 108.800 -0.035 0.000 2.392 3091 G HA2 -0.230 3.731 3.960 0.000 0.000 0.256 3091 G HA3 -0.230 3.731 3.960 0.000 0.000 0.256 3091 G C -0.714 174.166 174.900 -0.033 0.000 0.920 3091 G CA 0.115 45.196 45.100 -0.032 0.000 1.316 3091 G HN 0.254 nan 8.290 nan 0.000 0.416 3092 L N 1.256 122.449 121.223 -0.050 0.000 2.341 3092 L HA 0.791 5.131 4.340 0.000 0.000 0.267 3092 L C 0.317 177.161 176.870 -0.044 0.000 1.009 3092 L CA -1.175 53.635 54.840 -0.049 0.000 0.819 3092 L CB 1.662 43.675 42.059 -0.077 0.000 1.323 3092 L HN 0.321 nan 8.230 nan 0.000 0.425 3093 D N 2.607 122.989 120.400 -0.030 0.000 3.061 3093 D HA -0.177 4.463 4.640 0.000 0.000 0.226 3093 D C 1.300 177.583 176.300 -0.029 0.000 1.168 3093 D CA 0.592 54.578 54.000 -0.023 0.000 0.822 3093 D CB 0.475 41.267 40.800 -0.015 0.000 1.152 3093 D HN 0.652 nan 8.370 nan 0.000 0.555 3094 I N 4.883 125.438 120.570 -0.026 0.000 2.315 3094 I HA -0.309 3.861 4.170 0.000 0.000 0.251 3094 I C 1.834 177.942 176.117 -0.015 0.000 1.125 3094 I CA 1.211 62.496 61.300 -0.025 0.000 1.392 3094 I CB -0.163 37.825 38.000 -0.019 0.000 1.065 3094 I HN 0.427 nan 8.210 nan 0.000 0.424 3095 N N 0.898 119.591 118.700 -0.010 0.000 2.120 3095 N HA -0.164 4.576 4.740 0.000 0.000 0.188 3095 N C 1.237 176.750 175.510 0.005 0.000 1.024 3095 N CA 1.287 54.335 53.050 -0.002 0.000 0.852 3095 N CB -0.306 38.180 38.487 -0.002 0.000 1.003 3095 N HN 0.465 nan 8.380 nan 0.000 0.424 3096 K N 0.835 121.233 120.400 -0.004 0.000 2.520 3096 K HA 0.192 4.512 4.320 0.000 0.000 0.205 3096 K C 1.277 177.861 176.600 -0.027 0.000 1.035 3096 K CA -0.136 56.149 56.287 -0.003 0.000 1.188 3096 K CB 0.595 33.091 32.500 -0.006 0.000 0.894 3096 K HN -0.052 nan 8.250 nan 0.000 0.497 3097 V N -0.434 119.462 119.914 -0.030 0.000 2.500 3097 V HA -0.146 3.974 4.120 0.000 0.000 0.243 3097 V C 1.979 178.032 176.094 -0.069 0.000 1.039 3097 V CA 1.345 63.593 62.300 -0.087 0.000 1.053 3097 V CB -0.387 31.380 31.823 -0.093 0.000 0.695 3097 V HN 0.395 nan 8.190 nan 0.000 0.463 3098 H N 0.916 119.952 119.070 -0.056 0.000 2.293 3098 H HA -0.159 4.397 4.556 0.000 0.000 0.300 3098 H C 2.197 177.557 175.328 0.053 0.000 1.082 3098 H CA 2.247 58.306 56.048 0.019 0.000 1.308 3098 H CB -0.108 29.700 29.762 0.077 0.000 1.375 3098 H HN 0.432 nan 8.280 nan 0.000 0.495 3099 D N -0.027 120.463 120.400 0.151 0.000 2.103 3099 D HA -0.203 4.437 4.640 0.000 0.000 0.190 3099 D C 2.062 178.386 176.300 0.039 0.000 0.997 3099 D CA 1.646 55.708 54.000 0.103 0.000 0.833 3099 D CB -0.264 40.587 40.800 0.085 0.000 0.961 3099 D HN 0.414 nan 8.370 nan 0.000 0.447 3100 E N 1.031 121.208 120.200 -0.038 0.000 2.097 3100 E HA -0.183 4.167 4.350 0.000 0.000 0.196 3100 E C 1.925 178.384 176.600 -0.235 0.000 1.000 3100 E CA 1.586 57.912 56.400 -0.124 0.000 0.804 3100 E CB -0.332 29.197 29.700 -0.285 0.000 0.740 3100 E HN 0.242 nan 8.360 nan 0.000 0.454 3101 A N 0.570 123.209 122.820 -0.301 0.000 1.972 3101 A HA -0.188 4.132 4.320 0.000 0.000 0.219 3101 A C 2.039 179.612 177.584 -0.017 0.000 1.169 3101 A CA 1.734 53.594 52.037 -0.295 0.000 0.635 3101 A CB -0.692 17.998 19.000 -0.516 0.000 0.810 3101 A HN 0.348 nan 8.150 nan 0.000 0.446 3102 D N -0.608 119.820 120.400 0.047 0.000 2.351 3102 D HA -0.107 4.533 4.640 0.000 0.000 0.216 3102 D C 2.022 178.444 176.300 0.203 0.000 0.968 3102 D CA 0.867 54.936 54.000 0.115 0.000 0.899 3102 D CB -0.054 40.827 40.800 0.134 0.000 0.907 3102 D HN 0.503 nan 8.370 nan 0.000 0.514 3103 R N -1.382 119.266 120.500 0.246 0.000 2.142 3103 R HA 0.027 4.367 4.340 0.000 0.000 0.204 3103 R C 2.123 178.625 176.300 0.337 0.000 1.059 3103 R CA 0.172 56.484 56.100 0.353 0.000 1.055 3103 R CB -0.371 30.132 30.300 0.338 0.000 0.976 3103 R HN 0.193 nan 8.270 nan 0.000 0.483 3104 W N 2.942 124.234 121.300 -0.013 0.000 2.342 3104 W HA -0.152 4.508 4.660 0.000 0.000 0.297 3104 W C 2.127 178.587 176.519 -0.098 0.000 1.213 3104 W CA 1.326 58.645 57.345 -0.042 0.000 1.251 3104 W CB -0.634 28.793 29.460 -0.056 0.000 1.136 3104 W HN 0.300 nan 8.180 nan 0.000 0.526 3105 E N -0.606 119.614 120.200 0.033 0.000 2.130 3105 E HA -0.267 4.083 4.350 0.000 0.000 0.196 3105 E C 1.351 177.796 176.600 -0.259 0.000 0.998 3105 E CA 1.846 58.142 56.400 -0.175 0.000 0.806 3105 E CB -1.016 28.488 29.700 -0.327 0.000 0.738 3105 E HN 0.372 nan 8.360 nan 0.000 0.459 3106 H N 0.392 119.512 119.070 0.083 0.000 2.539 3106 H HA 0.104 4.660 4.556 0.000 0.000 0.267 3106 H C 1.663 177.001 175.328 0.018 0.000 0.982 3106 H CA 1.136 57.210 56.048 0.043 0.000 1.146 3106 H CB 0.967 30.754 29.762 0.042 0.000 1.382 3106 H HN 0.323 nan 8.280 nan 0.000 0.577 3107 V N -3.108 116.845 119.914 0.065 0.000 3.252 3107 V HA 0.303 4.423 4.120 0.000 0.000 0.320 3107 V C 0.399 176.476 176.094 -0.028 0.000 1.459 3107 V CA -0.325 61.978 62.300 0.004 0.000 1.095 3107 V CB 0.242 32.035 31.823 -0.049 0.000 0.997 3107 V HN 0.005 nan 8.190 nan 0.000 0.469 3108 M N 3.104 122.701 119.600 -0.004 0.000 2.144 3108 M HA 0.542 5.022 4.480 0.000 0.000 0.356 3108 M C 0.489 176.787 176.300 -0.003 0.000 1.217 3108 M CA -0.016 55.282 55.300 -0.002 0.000 1.087 3108 M CB 1.522 34.140 32.600 0.031 0.000 1.609 3108 M HN 0.634 nan 8.290 nan 0.000 0.467 3109 S N 2.545 118.239 115.700 -0.009 0.000 2.601 3109 S HA 0.218 4.688 4.470 0.000 0.000 0.271 3109 S C 0.354 174.952 174.600 -0.002 0.000 1.305 3109 S CA -0.786 57.410 58.200 -0.007 0.000 1.022 3109 S CB 0.960 64.153 63.200 -0.012 0.000 0.940 3109 S HN 0.718 nan 8.310 nan 0.000 0.525 3110 D N 0.984 121.382 120.400 -0.002 0.000 2.117 3110 D HA -0.114 4.526 4.640 0.000 0.000 0.197 3110 D C 1.764 178.063 176.300 -0.001 0.000 0.987 3110 D CA 1.087 55.086 54.000 -0.001 0.000 0.829 3110 D CB -0.312 40.488 40.800 -0.001 0.000 0.961 3110 D HN 0.683 nan 8.370 nan 0.000 0.460 3111 E N 0.594 120.793 120.200 -0.002 0.000 2.086 3111 E HA -0.150 4.200 4.350 0.000 0.000 0.200 3111 E C 2.199 178.798 176.600 -0.001 0.000 1.012 3111 E CA 0.731 57.130 56.400 -0.002 0.000 0.812 3111 E CB -0.137 29.560 29.700 -0.005 0.000 0.743 3111 E HN 0.120 nan 8.360 nan 0.000 0.453 3112 V N 1.077 120.991 119.914 -0.001 0.000 2.548 3112 V HA -0.165 3.956 4.120 0.000 0.000 0.249 3112 V C 2.449 178.549 176.094 0.009 0.000 1.055 3112 V CA 1.594 63.897 62.300 0.004 0.000 1.065 3112 V CB -0.369 31.456 31.823 0.003 0.000 0.681 3112 V HN 0.291 nan 8.190 nan 0.000 0.462 3113 E N 0.498 120.702 120.200 0.007 0.000 2.038 3113 E HA -0.255 4.095 4.350 0.000 0.000 0.195 3113 E C 2.491 179.094 176.600 0.004 0.000 1.000 3113 E CA 1.539 57.942 56.400 0.006 0.000 0.803 3113 E CB -0.011 29.690 29.700 0.001 0.000 0.750 3113 E HN 0.548 nan 8.360 nan 0.000 0.448 3114 R N -0.048 120.454 120.500 0.003 0.000 2.070 3114 R HA -0.059 4.281 4.340 0.000 0.000 0.233 3114 R C 2.611 178.913 176.300 0.003 0.000 1.137 3114 R CA 0.950 57.051 56.100 0.002 0.000 0.945 3114 R CB -0.359 29.941 30.300 0.001 0.000 0.845 3114 R HN 0.089 nan 8.270 nan 0.000 0.430 3115 R N 0.702 121.204 120.500 0.004 0.000 2.117 3115 R HA -0.150 4.190 4.340 0.000 0.000 0.243 3115 R C 2.214 178.518 176.300 0.007 0.000 1.143 3115 R CA 1.109 57.212 56.100 0.005 0.000 0.968 3115 R CB -0.521 29.782 30.300 0.005 0.000 0.863 3115 R HN 0.151 nan 8.270 nan 0.000 0.444 3116 L N 0.128 121.357 121.223 0.009 0.000 2.156 3116 L HA -0.082 4.258 4.340 0.000 0.000 0.208 3116 L C 2.327 179.199 176.870 0.004 0.000 1.095 3116 L CA 1.091 55.938 54.840 0.010 0.000 0.770 3116 L CB -0.518 41.551 42.059 0.016 0.000 0.914 3116 L HN -0.076 nan 8.230 nan 0.000 0.439 3117 V N -0.927 118.988 119.914 0.002 0.000 2.515 3117 V HA -0.281 3.839 4.120 0.000 0.000 0.250 3117 V C 2.599 178.693 176.094 -0.000 0.000 1.058 3117 V CA 1.989 64.288 62.300 -0.001 0.000 1.064 3117 V CB -0.164 31.659 31.823 -0.000 0.000 0.675 3117 V HN 0.543 nan 8.190 nan 0.000 0.461 3118 K N 0.126 120.527 120.400 0.001 0.000 2.005 3118 K HA -0.051 4.269 4.320 0.000 0.000 0.206 3118 K C 1.636 178.237 176.600 0.001 0.000 1.044 3118 K CA 1.650 57.938 56.287 0.002 0.000 0.942 3118 K CB -0.158 32.343 32.500 0.002 0.000 0.727 3118 K HN 0.502 nan 8.250 nan 0.000 0.439 3119 V N 0.505 120.420 119.914 0.003 0.000 3.535 3119 V HA 0.093 4.213 4.120 0.000 0.000 0.276 3119 V C 0.523 176.617 176.094 0.001 0.000 1.227 3119 V CA 0.778 63.080 62.300 0.003 0.000 1.209 3119 V CB -0.728 31.099 31.823 0.006 0.000 0.969 3119 V HN 0.178 nan 8.190 nan 0.000 0.469 3120 L N 0.162 121.385 121.223 -0.001 0.000 3.193 3120 L HA 0.450 4.790 4.340 0.000 0.000 0.305 3120 L C 0.467 177.335 176.870 -0.004 0.000 1.299 3120 L CA -0.710 54.127 54.840 -0.004 0.000 0.904 3120 L CB -0.136 41.919 42.059 -0.008 0.000 1.331 3120 L HN 0.368 nan 8.230 nan 0.000 0.588 3121 K N 0.000 120.398 120.400 -0.003 0.000 2.780 3121 K HA 0.000 4.320 4.320 0.000 0.000 0.191 3121 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 3121 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 3121 K HN 0.000 nan 8.250 nan 0.000 0.543