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 1fth_1_C DATA FIRST_RESID 3003 DATA SEQUENCE MIVGHGIDIE ELASIESAVT RHEGFAKRVL TALEMERFTS LKGRRQIEYL DATA SEQUENCE AGRWSAKEAF SKAMGTGXXX XGFQDLEVLN NERGAPYFSQ APFSGKIWLS DATA SEQUENCE ISHTDQFVTA SVILEEN 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 3003 M HA 0.000 nan 4.480 nan 0.000 0.227 3003 M C 0.000 176.339 176.300 0.065 0.000 1.140 3003 M CA 0.000 55.328 55.300 0.046 0.000 0.988 3003 M CB 0.000 32.621 32.600 0.036 0.000 1.302 3004 I N 2.870 123.469 120.570 0.047 0.000 2.634 3004 I HA 0.250 4.414 4.170 -0.010 0.000 0.284 3004 I C 1.153 177.300 176.117 0.050 0.000 1.124 3004 I CA -0.347 60.984 61.300 0.051 0.000 1.417 3004 I CB 1.507 39.515 38.000 0.013 0.000 1.396 3004 I HN 0.695 nan 8.210 nan 0.000 0.571 3005 V N 1.522 121.469 119.914 0.056 0.000 3.398 3005 V HA 0.648 4.762 4.120 -0.010 0.000 0.298 3005 V C 0.372 176.450 176.094 -0.028 0.000 1.496 3005 V CA 0.160 62.482 62.300 0.037 0.000 1.044 3005 V CB -0.007 31.878 31.823 0.103 0.000 0.880 3005 V HN 0.920 nan 8.190 nan 0.000 0.443 3006 G N -0.496 108.281 108.800 -0.038 0.000 2.377 3006 G HA2 0.524 4.478 3.960 -0.010 0.000 0.297 3006 G HA3 0.524 4.478 3.960 -0.010 0.000 0.297 3006 G C -2.160 172.748 174.900 0.013 0.000 1.547 3006 G CA -0.403 44.656 45.100 -0.069 0.000 0.833 3006 G HN 0.750 nan 8.290 nan 0.000 0.583 3007 H N -0.962 118.042 119.070 -0.110 0.000 3.026 3007 H HA 0.736 5.287 4.556 -0.009 0.000 0.352 3007 H C -0.207 175.076 175.328 -0.074 0.000 1.090 3007 H CA 0.373 56.376 56.048 -0.074 0.000 1.268 3007 H CB 1.855 31.595 29.762 -0.036 0.000 1.816 3007 H HN 1.299 nan 8.280 nan 0.000 0.518 3008 G N 3.704 112.231 108.800 -0.455 0.000 2.718 3008 G HA2 0.559 4.513 3.960 -0.010 0.000 0.295 3008 G HA3 0.559 4.513 3.960 -0.010 0.000 0.295 3008 G C -1.346 173.358 174.900 -0.327 0.000 1.421 3008 G CA -0.512 44.350 45.100 -0.397 0.000 0.902 3008 G HN 0.829 nan 8.290 nan 0.000 0.501 3009 I N -1.665 118.770 120.570 -0.225 0.000 3.174 3009 I HA 0.968 5.131 4.170 -0.010 0.000 0.313 3009 I C -1.797 174.297 176.117 -0.039 0.000 1.155 3009 I CA -1.183 60.056 61.300 -0.100 0.000 0.977 3009 I CB 2.909 40.860 38.000 -0.082 0.000 1.248 3009 I HN 0.531 nan 8.210 nan 0.000 0.453 3010 D N 1.887 122.297 120.400 0.017 0.000 2.654 3010 D HA 0.638 5.272 4.640 -0.010 0.000 0.231 3010 D C -1.839 174.517 176.300 0.093 0.000 1.239 3010 D CA -0.405 53.628 54.000 0.054 0.000 0.790 3010 D CB 2.947 43.787 40.800 0.065 0.000 1.480 3010 D HN 0.859 nan 8.370 nan 0.000 0.442 3011 I N 1.624 122.254 120.570 0.099 0.000 2.619 3011 I HA 0.632 4.796 4.170 -0.010 0.000 0.292 3011 I C -1.888 174.304 176.117 0.125 0.000 1.100 3011 I CA -0.473 60.879 61.300 0.087 0.000 1.043 3011 I CB 1.764 39.731 38.000 -0.055 0.000 1.239 3011 I HN 0.479 nan 8.210 nan 0.000 0.420 3012 E N 5.792 126.096 120.200 0.173 0.000 2.308 3012 E HA 0.334 4.678 4.350 -0.010 0.000 0.275 3012 E C -1.604 175.087 176.600 0.152 0.000 0.890 3012 E CA -0.577 55.918 56.400 0.159 0.000 0.754 3012 E CB 1.596 31.435 29.700 0.232 0.000 1.207 3012 E HN 0.447 nan 8.360 nan 0.000 0.426 3013 E N 4.541 124.789 120.200 0.080 0.000 2.338 3013 E HA 0.106 4.450 4.350 -0.010 0.000 0.272 3013 E C 0.790 177.423 176.600 0.055 0.000 1.029 3013 E CA -0.036 56.425 56.400 0.103 0.000 0.872 3013 E CB 1.025 30.754 29.700 0.048 0.000 1.015 3013 E HN 0.670 nan 8.360 nan 0.000 0.417 3014 L N 1.623 122.895 121.223 0.082 0.000 2.191 3014 L HA -0.212 4.122 4.340 -0.010 0.000 0.212 3014 L C 2.205 179.073 176.870 -0.004 0.000 1.103 3014 L CA 1.215 56.076 54.840 0.036 0.000 0.769 3014 L CB -0.497 41.589 42.059 0.045 0.000 0.908 3014 L HN 0.538 nan 8.230 nan 0.000 0.438 3015 A N -0.243 122.576 122.820 -0.001 0.000 1.940 3015 A HA -0.191 4.123 4.320 -0.010 0.000 0.219 3015 A C 2.524 180.066 177.584 -0.070 0.000 1.176 3015 A CA 2.091 54.113 52.037 -0.025 0.000 0.631 3015 A CB -0.484 18.509 19.000 -0.012 0.000 0.814 3015 A HN 0.399 nan 8.150 nan 0.000 0.446 3016 S N -0.136 115.506 115.700 -0.096 0.000 2.383 3016 S HA -0.068 4.396 4.470 -0.010 0.000 0.227 3016 S C 1.731 176.182 174.600 -0.248 0.000 1.026 3016 S CA 1.228 59.327 58.200 -0.168 0.000 0.981 3016 S CB -0.265 62.820 63.200 -0.191 0.000 0.818 3016 S HN 0.490 nan 8.310 nan 0.000 0.472 3017 I N 1.993 122.434 120.570 -0.215 0.000 2.353 3017 I HA -0.063 4.101 4.170 -0.010 0.000 0.248 3017 I C 2.235 178.260 176.117 -0.153 0.000 1.119 3017 I CA 1.138 62.306 61.300 -0.219 0.000 1.417 3017 I CB -1.317 36.633 38.000 -0.083 0.000 1.078 3017 I HN 0.380 nan 8.210 nan 0.000 0.421 3018 E N 0.967 121.115 120.200 -0.088 0.000 2.106 3018 E HA -0.173 4.171 4.350 -0.010 0.000 0.192 3018 E C 2.256 178.809 176.600 -0.079 0.000 0.984 3018 E CA 1.712 58.083 56.400 -0.048 0.000 0.806 3018 E CB -0.094 29.592 29.700 -0.024 0.000 0.750 3018 E HN 0.514 nan 8.360 nan 0.000 0.458 3019 S N 0.947 116.576 115.700 -0.118 0.000 2.387 3019 S HA 0.009 4.473 4.470 -0.010 0.000 0.226 3019 S C 2.255 176.752 174.600 -0.172 0.000 1.026 3019 S CA 0.662 58.790 58.200 -0.120 0.000 0.972 3019 S CB -0.039 63.093 63.200 -0.114 0.000 0.814 3019 S HN 0.254 nan 8.310 nan 0.000 0.477 3020 A N 1.497 124.138 122.820 -0.299 0.000 1.972 3020 A HA 0.098 4.412 4.320 -0.010 0.000 0.219 3020 A C 2.350 179.732 177.584 -0.336 0.000 1.169 3020 A CA 1.518 53.266 52.037 -0.481 0.000 0.635 3020 A CB -1.037 17.331 19.000 -1.053 0.000 0.810 3020 A HN 0.461 nan 8.150 nan 0.000 0.446 3021 V N -0.392 119.416 119.914 -0.176 0.000 2.295 3021 V HA -0.224 3.890 4.120 -0.010 0.000 0.246 3021 V C 2.733 178.846 176.094 0.031 0.000 1.049 3021 V CA 2.492 64.807 62.300 0.025 0.000 1.024 3021 V CB -1.285 30.595 31.823 0.095 0.000 0.648 3021 V HN 0.595 nan 8.190 nan 0.000 0.447 3022 T N -0.196 114.351 114.554 -0.011 0.000 2.668 3022 T HA -0.209 4.135 4.350 -0.010 0.000 0.262 3022 T C 1.932 176.616 174.700 -0.026 0.000 1.045 3022 T CA 1.885 63.978 62.100 -0.010 0.000 1.152 3022 T CB -0.254 68.599 68.868 -0.025 0.000 0.864 3022 T HN 0.419 nan 8.240 nan 0.000 0.419 3023 R N 0.658 121.124 120.500 -0.057 0.000 2.196 3023 R HA -0.159 4.175 4.340 -0.010 0.000 0.227 3023 R C 0.746 176.984 176.300 -0.103 0.000 1.108 3023 R CA 1.656 57.703 56.100 -0.088 0.000 0.884 3023 R CB -0.366 29.881 30.300 -0.089 0.000 0.839 3023 R HN 0.361 nan 8.270 nan 0.000 0.431 3024 H N 1.225 120.283 119.070 -0.019 0.000 2.746 3024 H HA 0.057 4.606 4.556 -0.012 0.000 0.269 3024 H C -0.129 175.240 175.328 0.068 0.000 1.248 3024 H CA -0.077 55.987 56.048 0.027 0.000 1.258 3024 H CB 0.724 30.512 29.762 0.042 0.000 1.441 3024 H HN 0.533 nan 8.280 nan 0.000 0.508 3025 E N 1.380 121.678 120.200 0.163 0.000 2.401 3025 E HA -0.006 4.338 4.350 -0.010 0.000 0.203 3025 E C 0.935 177.633 176.600 0.164 0.000 1.229 3025 E CA 0.178 56.667 56.400 0.147 0.000 1.000 3025 E CB 0.057 29.814 29.700 0.095 0.000 1.052 3025 E HN 0.555 nan 8.360 nan 0.000 0.497 3026 G N 0.068 108.988 108.800 0.199 0.000 3.342 3026 G HA2 -0.027 3.927 3.960 -0.010 0.000 0.252 3026 G HA3 -0.027 3.927 3.960 -0.010 0.000 0.252 3026 G C 0.570 175.545 174.900 0.125 0.000 1.011 3026 G CA -0.432 44.748 45.100 0.133 0.000 0.869 3026 G HN 0.265 nan 8.290 nan 0.000 0.514 3027 F N 2.978 122.941 119.950 0.021 0.000 2.087 3027 F HA -0.159 4.367 4.527 -0.002 0.000 0.299 3027 F C 2.559 178.340 175.800 -0.032 0.000 1.100 3027 F CA 1.911 59.905 58.000 -0.009 0.000 1.226 3027 F CB -0.288 38.711 39.000 -0.003 0.000 0.983 3027 F HN 0.199 nan 8.300 nan 0.000 0.479 3028 A N 0.173 122.905 122.820 -0.146 0.000 1.877 3028 A HA -0.233 4.081 4.320 -0.010 0.000 0.216 3028 A C 2.257 179.689 177.584 -0.254 0.000 1.186 3028 A CA 1.955 53.787 52.037 -0.342 0.000 0.620 3028 A CB -0.777 18.011 19.000 -0.353 0.000 0.822 3028 A HN 0.491 nan 8.150 nan 0.000 0.443 3029 K N -0.712 119.615 120.400 -0.122 0.000 2.211 3029 K HA -0.122 4.192 4.320 -0.010 0.000 0.204 3029 K C 2.020 178.568 176.600 -0.087 0.000 1.047 3029 K CA 1.397 57.639 56.287 -0.074 0.000 0.935 3029 K CB -0.140 32.348 32.500 -0.021 0.000 0.728 3029 K HN 0.425 nan 8.250 nan 0.000 0.452 3030 R N -0.134 120.291 120.500 -0.125 0.000 2.254 3030 R HA 0.047 4.381 4.340 -0.010 0.000 0.195 3030 R C 1.802 178.035 176.300 -0.113 0.000 0.957 3030 R CA 0.298 56.333 56.100 -0.108 0.000 1.024 3030 R CB 0.402 30.642 30.300 -0.101 0.000 0.952 3030 R HN -0.024 nan 8.270 nan 0.000 0.484 3031 V N 0.776 120.567 119.914 -0.204 0.000 3.125 3031 V HA 0.122 4.236 4.120 -0.010 0.000 0.249 3031 V C 0.799 176.863 176.094 -0.049 0.000 1.113 3031 V CA 0.714 62.959 62.300 -0.090 0.000 1.106 3031 V CB 0.128 31.779 31.823 -0.286 0.000 0.768 3031 V HN 0.087 nan 8.190 nan 0.000 0.468 3032 L N 0.540 121.692 121.223 -0.118 0.000 2.334 3032 L HA 0.511 4.845 4.340 -0.010 0.000 0.273 3032 L C 0.647 177.484 176.870 -0.055 0.000 1.013 3032 L CA -0.392 54.393 54.840 -0.092 0.000 0.816 3032 L CB 1.870 43.863 42.059 -0.110 0.000 1.278 3032 L HN 0.200 nan 8.230 nan 0.000 0.431 3033 T N -1.394 113.132 114.554 -0.046 0.000 2.770 3033 T HA 0.364 4.708 4.350 -0.010 0.000 0.281 3033 T C 1.218 175.909 174.700 -0.014 0.000 0.981 3033 T CA 0.016 62.097 62.100 -0.031 0.000 0.955 3033 T CB 1.323 70.166 68.868 -0.041 0.000 1.060 3033 T HN 0.640 nan 8.240 nan 0.000 0.531 3034 A N 0.262 123.077 122.820 -0.008 0.000 1.883 3034 A HA 0.001 4.315 4.320 -0.010 0.000 0.217 3034 A C 2.236 179.825 177.584 0.008 0.000 1.186 3034 A CA 1.699 53.737 52.037 0.002 0.000 0.624 3034 A CB -1.170 17.831 19.000 0.001 0.000 0.822 3034 A HN 0.793 nan 8.150 nan 0.000 0.444 3035 L N -0.268 120.955 121.223 0.001 0.000 2.093 3035 L HA -0.101 4.233 4.340 -0.010 0.000 0.208 3035 L C 2.246 179.130 176.870 0.023 0.000 1.085 3035 L CA 2.098 56.941 54.840 0.005 0.000 0.755 3035 L CB -0.423 41.632 42.059 -0.007 0.000 0.904 3035 L HN 0.508 nan 8.230 nan 0.000 0.435 3036 E N -1.295 118.925 120.200 0.033 0.000 2.106 3036 E HA -0.278 4.066 4.350 -0.010 0.000 0.192 3036 E C 2.090 178.774 176.600 0.141 0.000 0.984 3036 E CA 1.434 57.901 56.400 0.111 0.000 0.806 3036 E CB -0.180 29.562 29.700 0.069 0.000 0.750 3036 E HN 0.390 nan 8.360 nan 0.000 0.458 3037 M N 1.145 120.795 119.600 0.083 0.000 2.108 3037 M HA -0.187 4.287 4.480 -0.010 0.000 0.261 3037 M C 1.718 178.086 176.300 0.114 0.000 1.066 3037 M CA 1.543 56.906 55.300 0.105 0.000 1.107 3037 M CB 0.055 32.688 32.600 0.056 0.000 1.356 3037 M HN -0.089 nan 8.290 nan 0.000 0.406 3038 E N -0.304 119.928 120.200 0.053 0.000 2.118 3038 E HA -0.258 4.086 4.350 -0.010 0.000 0.195 3038 E C 2.171 178.758 176.600 -0.022 0.000 0.992 3038 E CA 1.405 57.816 56.400 0.018 0.000 0.804 3038 E CB -0.512 29.189 29.700 0.003 0.000 0.741 3038 E HN 0.448 nan 8.360 nan 0.000 0.458 3039 R N 0.435 120.901 120.500 -0.057 0.000 2.073 3039 R HA -0.099 4.235 4.340 -0.010 0.000 0.229 3039 R C 2.126 178.259 176.300 -0.278 0.000 1.120 3039 R CA 0.902 56.875 56.100 -0.211 0.000 0.967 3039 R CB -0.953 29.142 30.300 -0.341 0.000 0.862 3039 R HN 0.140 nan 8.270 nan 0.000 0.436 3040 F N 1.307 121.063 119.950 -0.322 0.000 2.065 3040 F HA -0.240 4.279 4.527 -0.012 0.000 0.298 3040 F C 2.129 177.857 175.800 -0.120 0.000 1.112 3040 F CA 2.538 60.415 58.000 -0.205 0.000 1.212 3040 F CB -1.009 37.990 39.000 -0.003 0.000 0.975 3040 F HN 0.270 nan 8.300 nan 0.000 0.476 3041 T N -3.055 111.439 114.554 -0.101 0.000 2.962 3041 T HA -0.105 4.239 4.350 -0.010 0.000 0.270 3041 T C 1.997 176.586 174.700 -0.186 0.000 1.088 3041 T CA 1.339 63.334 62.100 -0.176 0.000 1.127 3041 T CB -0.729 68.124 68.868 -0.025 0.000 0.883 3041 T HN 0.237 nan 8.240 nan 0.000 0.493 3042 S N 0.812 116.412 115.700 -0.167 0.000 2.489 3042 S HA 0.327 4.791 4.470 -0.010 0.000 0.228 3042 S C 0.728 175.229 174.600 -0.165 0.000 0.995 3042 S CA 0.064 58.180 58.200 -0.141 0.000 0.934 3042 S CB -0.325 62.804 63.200 -0.118 0.000 0.771 3042 S HN 0.476 nan 8.310 nan 0.000 0.522 3043 L N 0.920 122.004 121.223 -0.233 0.000 2.400 3043 L HA 0.562 4.896 4.340 -0.010 0.000 0.264 3043 L C 0.026 176.765 176.870 -0.218 0.000 1.061 3043 L CA -0.613 54.101 54.840 -0.210 0.000 0.799 3043 L CB 0.965 42.889 42.059 -0.226 0.000 1.240 3043 L HN -0.025 nan 8.230 nan 0.000 0.461 3044 K N -0.587 119.720 120.400 -0.154 0.000 2.533 3044 K HA 0.590 4.904 4.320 -0.010 0.000 0.272 3044 K C -0.119 176.428 176.600 -0.089 0.000 0.985 3044 K CA 0.160 56.368 56.287 -0.131 0.000 0.876 3044 K CB 2.046 34.487 32.500 -0.097 0.000 1.452 3044 K HN 0.728 nan 8.250 nan 0.000 0.439 3045 G N 2.359 111.116 108.800 -0.072 0.000 2.552 3045 G HA2 -0.368 3.586 3.960 -0.010 0.000 0.265 3045 G HA3 -0.368 3.586 3.960 -0.010 0.000 0.265 3045 G C 0.520 175.404 174.900 -0.028 0.000 1.234 3045 G CA 0.605 45.680 45.100 -0.041 0.000 0.944 3045 G HN 0.807 nan 8.290 nan 0.000 0.568 3046 R N 0.446 120.937 120.500 -0.015 0.000 2.105 3046 R HA -0.047 4.286 4.340 -0.010 0.000 0.239 3046 R C 2.810 179.106 176.300 -0.007 0.000 1.135 3046 R CA 1.981 58.078 56.100 -0.005 0.000 0.967 3046 R CB -0.328 29.970 30.300 -0.003 0.000 0.861 3046 R HN 0.605 nan 8.270 nan 0.000 0.442 3047 R N 0.123 120.614 120.500 -0.015 0.000 2.103 3047 R HA -0.221 4.113 4.340 -0.010 0.000 0.242 3047 R C 2.474 178.782 176.300 0.014 0.000 1.142 3047 R CA 2.127 58.221 56.100 -0.009 0.000 0.960 3047 R CB -0.314 29.974 30.300 -0.021 0.000 0.858 3047 R HN 0.436 nan 8.270 nan 0.000 0.439 3048 Q N 0.379 120.161 119.800 -0.030 0.000 2.124 3048 Q HA -0.157 4.177 4.340 -0.010 0.000 0.202 3048 Q C 1.880 177.982 176.000 0.170 0.000 0.977 3048 Q CA 1.206 56.976 55.803 -0.055 0.000 0.850 3048 Q CB 0.182 28.757 28.738 -0.272 0.000 0.901 3048 Q HN 0.249 nan 8.270 nan 0.000 0.429 3049 I N 1.119 121.768 120.570 0.131 0.000 2.353 3049 I HA -0.174 3.990 4.170 -0.010 0.000 0.248 3049 I C 2.081 178.288 176.117 0.150 0.000 1.119 3049 I CA 1.162 62.572 61.300 0.184 0.000 1.417 3049 I CB -1.113 36.947 38.000 0.101 0.000 1.078 3049 I HN 0.287 nan 8.210 nan 0.000 0.421 3050 E N -0.049 120.193 120.200 0.071 0.000 2.204 3050 E HA -0.243 4.100 4.350 -0.010 0.000 0.195 3050 E C 2.089 178.719 176.600 0.050 0.000 0.990 3050 E CA 1.047 57.434 56.400 -0.021 0.000 0.821 3050 E CB -0.258 29.329 29.700 -0.188 0.000 0.750 3050 E HN 0.571 nan 8.360 nan 0.000 0.477 3051 Y N 1.023 121.346 120.300 0.039 0.000 2.184 3051 Y HA -0.172 4.372 4.550 -0.010 0.000 0.290 3051 Y C 2.257 178.218 175.900 0.102 0.000 1.129 3051 Y CA 0.984 59.127 58.100 0.072 0.000 1.144 3051 Y CB -0.199 38.330 38.460 0.114 0.000 0.995 3051 Y HN 0.007 nan 8.280 nan 0.000 0.513 3052 L N 0.905 122.303 121.223 0.291 0.000 2.046 3052 L HA -0.086 4.248 4.340 -0.010 0.000 0.208 3052 L C 2.387 179.303 176.870 0.077 0.000 1.077 3052 L CA 2.175 57.086 54.840 0.119 0.000 0.747 3052 L CB -1.322 40.830 42.059 0.156 0.000 0.896 3052 L HN 0.288 nan 8.230 nan 0.000 0.432 3053 A N -0.629 122.256 122.820 0.109 0.000 1.902 3053 A HA -0.045 4.269 4.320 -0.010 0.000 0.217 3053 A C 2.328 179.995 177.584 0.140 0.000 1.181 3053 A CA 1.472 53.586 52.037 0.128 0.000 0.623 3053 A CB -1.513 17.541 19.000 0.090 0.000 0.818 3053 A HN 0.525 nan 8.150 nan 0.000 0.443 3054 G N -1.010 107.806 108.800 0.027 0.000 2.408 3054 G HA2 -0.157 3.797 3.960 -0.010 0.000 0.217 3054 G HA3 -0.157 3.797 3.960 -0.010 0.000 0.217 3054 G C 1.679 176.533 174.900 -0.078 0.000 1.150 3054 G CA 0.934 46.028 45.100 -0.010 0.000 0.776 3054 G HN 0.429 nan 8.290 nan 0.000 0.542 3055 R N -0.819 119.569 120.500 -0.186 0.000 2.115 3055 R HA 0.020 4.354 4.340 -0.010 0.000 0.226 3055 R C 1.935 178.175 176.300 -0.101 0.000 1.100 3055 R CA 0.747 56.697 56.100 -0.251 0.000 0.980 3055 R CB -0.660 29.417 30.300 -0.372 0.000 0.875 3055 R HN 0.594 nan 8.270 nan 0.000 0.445 3056 W N -0.110 121.131 121.300 -0.099 0.000 2.381 3056 W HA -0.078 4.581 4.660 -0.002 0.000 0.301 3056 W C 2.425 178.979 176.519 0.058 0.000 1.205 3056 W CA 1.688 59.057 57.345 0.039 0.000 1.285 3056 W CB -0.490 29.051 29.460 0.135 0.000 1.133 3056 W HN 0.035 nan 8.180 nan 0.000 0.521 3057 S N -0.079 115.804 115.700 0.305 0.000 2.383 3057 S HA -0.152 4.312 4.470 -0.010 0.000 0.227 3057 S C 1.973 176.576 174.600 0.004 0.000 1.026 3057 S CA 1.622 59.934 58.200 0.186 0.000 0.981 3057 S CB -0.739 62.616 63.200 0.258 0.000 0.818 3057 S HN 0.296 nan 8.310 nan 0.000 0.472 3058 A N 1.297 124.098 122.820 -0.031 0.000 1.898 3058 A HA -0.042 4.271 4.320 -0.010 0.000 0.216 3058 A C 2.107 179.698 177.584 0.012 0.000 1.181 3058 A CA 1.405 53.430 52.037 -0.020 0.000 0.620 3058 A CB -0.440 18.472 19.000 -0.147 0.000 0.819 3058 A HN 0.595 nan 8.150 nan 0.000 0.442 3059 K N -0.699 119.577 120.400 -0.207 0.000 2.155 3059 K HA -0.131 4.183 4.320 -0.010 0.000 0.203 3059 K C 2.015 178.471 176.600 -0.240 0.000 1.052 3059 K CA 1.347 57.426 56.287 -0.345 0.000 0.948 3059 K CB -0.027 31.850 32.500 -1.038 0.000 0.728 3059 K HN 0.493 nan 8.250 nan 0.000 0.448 3060 E N 1.398 121.433 120.200 -0.276 0.000 2.106 3060 E HA -0.105 4.239 4.350 -0.010 0.000 0.192 3060 E C 1.772 178.324 176.600 -0.080 0.000 0.984 3060 E CA 1.315 57.593 56.400 -0.204 0.000 0.806 3060 E CB -0.100 29.337 29.700 -0.437 0.000 0.750 3060 E HN 0.253 nan 8.360 nan 0.000 0.458 3061 A N -0.025 122.773 122.820 -0.036 0.000 1.902 3061 A HA -0.126 4.188 4.320 -0.010 0.000 0.217 3061 A C 2.196 179.772 177.584 -0.014 0.000 1.181 3061 A CA 1.402 53.430 52.037 -0.014 0.000 0.623 3061 A CB -0.976 18.044 19.000 0.033 0.000 0.818 3061 A HN 0.479 nan 8.150 nan 0.000 0.443 3062 F N 1.198 121.081 119.950 -0.111 0.000 2.134 3062 F HA -0.134 4.386 4.527 -0.012 0.000 0.299 3062 F C 2.496 178.182 175.800 -0.191 0.000 1.097 3062 F CA 1.836 59.716 58.000 -0.201 0.000 1.264 3062 F CB -0.281 38.532 39.000 -0.311 0.000 1.001 3062 F HN 0.188 nan 8.300 nan 0.000 0.479 3063 S N 0.374 116.088 115.700 0.022 0.000 2.368 3063 S HA -0.195 4.269 4.470 -0.010 0.000 0.225 3063 S C 1.878 176.389 174.600 -0.148 0.000 1.030 3063 S CA 1.517 59.694 58.200 -0.037 0.000 0.999 3063 S CB -0.297 62.948 63.200 0.075 0.000 0.844 3063 S HN 0.396 nan 8.310 nan 0.000 0.459 3064 K N 1.243 121.564 120.400 -0.133 0.000 2.148 3064 K HA 0.077 4.391 4.320 -0.010 0.000 0.204 3064 K C 2.306 178.789 176.600 -0.195 0.000 1.050 3064 K CA 1.016 57.222 56.287 -0.135 0.000 0.942 3064 K CB -0.243 32.192 32.500 -0.109 0.000 0.724 3064 K HN 0.322 nan 8.250 nan 0.000 0.446 3065 A N 0.912 123.566 122.820 -0.277 0.000 1.969 3065 A HA -0.122 4.192 4.320 -0.010 0.000 0.218 3065 A C 2.007 179.367 177.584 -0.373 0.000 1.169 3065 A CA 1.221 53.070 52.037 -0.314 0.000 0.635 3065 A CB -0.287 18.494 19.000 -0.366 0.000 0.810 3065 A HN 0.260 nan 8.150 nan 0.000 0.445 3066 M N -1.325 117.987 119.600 -0.479 0.000 2.514 3066 M HA 0.248 4.722 4.480 -0.010 0.000 0.258 3066 M C 0.917 177.084 176.300 -0.222 0.000 1.119 3066 M CA 1.098 56.148 55.300 -0.417 0.000 1.111 3066 M CB 0.363 32.643 32.600 -0.533 0.000 1.390 3066 M HN 0.624 nan 8.290 nan 0.000 0.475 3067 G N 1.560 110.252 108.800 -0.180 0.000 2.470 3067 G HA2 -0.186 3.768 3.960 -0.010 0.000 0.286 3067 G HA3 -0.186 3.768 3.960 -0.010 0.000 0.286 3067 G C -0.193 174.661 174.900 -0.077 0.000 1.115 3067 G CA 0.336 45.372 45.100 -0.107 0.000 1.122 3067 G HN 0.565 nan 8.290 nan 0.000 0.522 3068 T N -1.158 113.355 114.554 -0.069 0.000 2.886 3068 T HA 0.848 5.192 4.350 -0.010 0.000 0.330 3068 T C 0.278 174.969 174.700 -0.015 0.000 1.488 3068 T CA 0.778 62.858 62.100 -0.034 0.000 1.054 3068 T CB 1.499 70.353 68.868 -0.023 0.000 1.348 3068 T HN 1.798 nan 8.240 nan 0.000 0.489 3075 F N 0.646 120.571 119.950 -0.043 0.000 2.710 3075 F HA 0.111 4.631 4.527 -0.012 0.000 0.298 3075 F C 2.397 178.158 175.800 -0.066 0.000 1.137 3075 F CA 0.394 58.354 58.000 -0.066 0.000 1.444 3075 F CB 0.384 39.334 39.000 -0.084 0.000 1.111 3075 F HN 0.367 nan 8.300 nan 0.000 0.580 3076 Q N 0.010 119.884 119.800 0.123 0.000 2.378 3076 Q HA -0.079 4.255 4.340 -0.010 0.000 0.205 3076 Q C 0.813 176.816 176.000 0.005 0.000 0.954 3076 Q CA 0.926 56.753 55.803 0.040 0.000 0.901 3076 Q CB -0.342 28.414 28.738 0.030 0.000 0.981 3076 Q HN 0.525 nan 8.270 nan 0.000 0.483 3077 D N -0.706 119.698 120.400 0.006 0.000 2.615 3077 D HA 0.116 4.750 4.640 -0.010 0.000 0.236 3077 D C -0.077 176.186 176.300 -0.061 0.000 1.233 3077 D CA -0.067 53.923 54.000 -0.016 0.000 0.829 3077 D CB -0.109 40.693 40.800 0.004 0.000 1.024 3077 D HN 0.067 nan 8.370 nan 0.000 0.490 3078 L N 0.185 121.352 121.223 -0.094 0.000 2.436 3078 L HA 0.502 4.836 4.340 -0.010 0.000 0.268 3078 L C -0.673 176.108 176.870 -0.149 0.000 0.974 3078 L CA -0.649 54.103 54.840 -0.147 0.000 0.826 3078 L CB 2.890 44.801 42.059 -0.248 0.000 1.291 3078 L HN -0.038 nan 8.230 nan 0.000 0.406 3079 E N 2.358 122.477 120.200 -0.135 0.000 2.290 3079 E HA 0.579 4.923 4.350 -0.010 0.000 0.274 3079 E C -1.973 174.399 176.600 -0.380 0.000 0.889 3079 E CA -0.595 55.675 56.400 -0.216 0.000 0.760 3079 E CB 2.877 32.489 29.700 -0.146 0.000 1.206 3079 E HN 0.300 nan 8.360 nan 0.000 0.419 3080 V N 5.830 125.456 119.914 -0.481 0.000 2.407 3080 V HA 0.439 4.553 4.120 -0.010 0.000 0.291 3080 V C -0.118 175.700 176.094 -0.461 0.000 1.018 3080 V CA -0.517 61.401 62.300 -0.638 0.000 0.842 3080 V CB 0.979 32.359 31.823 -0.739 0.000 0.996 3080 V HN 0.629 nan 8.190 nan 0.000 0.426 3081 L N 3.536 124.401 121.223 -0.597 0.000 2.260 3081 L HA 0.711 5.045 4.340 -0.010 0.000 0.265 3081 L C -0.236 176.442 176.870 -0.320 0.000 1.015 3081 L CA -0.943 53.648 54.840 -0.416 0.000 0.826 3081 L CB 1.755 43.563 42.059 -0.420 0.000 1.373 3081 L HN 0.472 nan 8.230 nan 0.000 0.450 3082 N N 1.027 119.703 118.700 -0.041 0.000 2.342 3082 N HA 0.247 4.981 4.740 -0.010 0.000 0.293 3082 N C -1.246 174.410 175.510 0.243 0.000 1.026 3082 N CA -0.424 52.698 53.050 0.120 0.000 0.857 3082 N CB 1.879 40.425 38.487 0.097 0.000 1.256 3082 N HN 0.692 nan 8.380 nan 0.000 0.484 3083 N N 0.222 119.104 118.700 0.304 0.000 2.327 3083 N HA 0.046 4.780 4.740 -0.010 0.000 0.257 3083 N C 0.831 176.403 175.510 0.102 0.000 1.281 3083 N CA -0.491 52.673 53.050 0.189 0.000 0.942 3083 N CB 0.987 39.502 38.487 0.046 0.000 1.199 3083 N HN 0.484 nan 8.380 nan 0.000 0.532 3084 E N -0.082 120.154 120.200 0.059 0.000 2.265 3084 E HA -0.190 4.154 4.350 -0.010 0.000 0.196 3084 E C 1.396 178.020 176.600 0.040 0.000 0.996 3084 E CA 0.855 57.281 56.400 0.044 0.000 0.832 3084 E CB -0.203 29.514 29.700 0.027 0.000 0.756 3084 E HN 0.530 nan 8.360 nan 0.000 0.491 3085 R N -0.057 120.468 120.500 0.042 0.000 2.246 3085 R HA 0.080 4.414 4.340 -0.010 0.000 0.199 3085 R C 1.168 177.499 176.300 0.053 0.000 0.984 3085 R CA 0.669 56.793 56.100 0.041 0.000 1.015 3085 R CB 0.546 30.867 30.300 0.036 0.000 0.930 3085 R HN 0.446 nan 8.270 nan 0.000 0.475 3086 G N -0.020 108.821 108.800 0.069 0.000 2.184 3086 G HA2 -0.227 3.727 3.960 -0.010 0.000 0.206 3086 G HA3 -0.227 3.727 3.960 -0.010 0.000 0.206 3086 G C 0.122 175.078 174.900 0.093 0.000 0.995 3086 G CA -0.115 45.032 45.100 0.078 0.000 0.651 3086 G HN 0.472 nan 8.290 nan 0.000 0.511 3087 A N 1.467 124.350 122.820 0.105 0.000 2.371 3087 A HA 0.734 5.048 4.320 -0.010 0.000 0.257 3087 A C -1.699 175.985 177.584 0.165 0.000 1.089 3087 A CA -0.834 51.276 52.037 0.122 0.000 0.794 3087 A CB 0.610 19.681 19.000 0.118 0.000 1.029 3087 A HN 0.231 nan 8.150 nan 0.000 0.488 3088 P HA 0.473 nan 4.420 nan 0.000 0.288 3088 P C -1.516 175.861 177.300 0.127 0.000 1.267 3088 P CA 0.151 63.285 63.100 0.056 0.000 0.815 3088 P CB 0.784 32.469 31.700 -0.025 0.000 0.989 3089 Y N -0.478 119.767 120.300 -0.092 0.000 2.581 3089 Y HA 0.601 5.145 4.550 -0.010 0.000 0.337 3089 Y C -1.617 174.203 175.900 -0.133 0.000 1.108 3089 Y CA -1.653 56.413 58.100 -0.057 0.000 1.033 3089 Y CB 0.614 39.066 38.460 -0.013 0.000 1.318 3089 Y HN 0.037 nan 8.280 nan 0.000 0.459 3090 F N 2.535 122.456 119.950 -0.048 0.000 2.444 3090 F HA 0.286 4.806 4.527 -0.011 0.000 0.360 3090 F C 1.338 177.089 175.800 -0.081 0.000 1.106 3090 F CA 0.483 58.383 58.000 -0.167 0.000 1.170 3090 F CB 1.523 40.422 39.000 -0.169 0.000 1.113 3090 F HN 0.741 nan 8.300 nan 0.000 0.521 3091 S N 1.294 116.951 115.700 -0.072 0.000 2.524 3091 S HA 0.108 4.572 4.470 -0.010 0.000 0.216 3091 S C 0.252 174.875 174.600 0.038 0.000 0.987 3091 S CA -0.140 58.079 58.200 0.032 0.000 0.909 3091 S CB 0.104 63.257 63.200 -0.078 0.000 0.781 3091 S HN 0.594 nan 8.310 nan 0.000 0.521 3092 Q N 0.470 120.283 119.800 0.022 0.000 2.280 3092 Q HA 0.733 5.067 4.340 -0.010 0.000 0.259 3092 Q C -1.398 174.579 176.000 -0.038 0.000 0.964 3092 Q CA -0.081 55.720 55.803 -0.003 0.000 0.844 3092 Q CB 1.658 30.380 28.738 -0.027 0.000 1.334 3092 Q HN 0.461 nan 8.270 nan 0.000 0.423 3093 A N 4.143 126.924 122.820 -0.065 0.000 2.599 3093 A HA 0.713 5.027 4.320 -0.010 0.000 0.294 3093 A C -2.672 174.912 177.584 -0.000 0.000 1.055 3093 A CA -1.003 50.938 52.037 -0.160 0.000 0.683 3093 A CB 1.367 20.102 19.000 -0.440 0.000 1.278 3093 A HN 0.637 nan 8.150 nan 0.000 0.412 3094 P HA 0.404 nan 4.420 nan 0.000 0.218 3094 P C -1.110 176.358 177.300 0.279 0.000 1.793 3094 P CA 0.429 63.614 63.100 0.142 0.000 0.941 3094 P CB -0.848 30.930 31.700 0.129 0.000 1.919 3095 F N 1.022 121.003 119.950 0.052 0.000 2.622 3095 F HA 0.264 4.786 4.527 -0.009 0.000 0.318 3095 F C 0.409 176.217 175.800 0.012 0.000 1.135 3095 F CA -0.605 57.424 58.000 0.048 0.000 1.015 3095 F CB 1.679 40.742 39.000 0.107 0.000 1.275 3095 F HN -0.112 nan 8.300 nan 0.000 0.457 3096 S N 2.093 117.464 115.700 -0.550 0.000 2.572 3096 S HA 0.482 4.946 4.470 -0.010 0.000 0.228 3096 S C 0.612 174.885 174.600 -0.545 0.000 0.963 3096 S CA 0.089 58.040 58.200 -0.414 0.000 0.939 3096 S CB -0.066 62.980 63.200 -0.258 0.000 0.804 3096 S HN 0.861 nan 8.310 nan 0.000 0.480 3097 G N 1.207 109.358 108.800 -1.081 0.000 2.641 3097 G HA2 0.504 4.458 3.960 -0.010 0.000 0.239 3097 G HA3 0.504 4.458 3.960 -0.010 0.000 0.239 3097 G C -0.780 174.086 174.900 -0.057 0.000 1.402 3097 G CA -1.029 43.741 45.100 -0.549 0.000 1.046 3097 G HN 0.312 nan 8.290 nan 0.000 0.565 3098 K N -0.273 120.199 120.400 0.119 0.000 2.138 3098 K HA 0.499 4.813 4.320 -0.010 0.000 0.263 3098 K C -0.942 175.654 176.600 -0.007 0.000 0.965 3098 K CA -0.264 56.011 56.287 -0.019 0.000 0.868 3098 K CB 2.166 34.592 32.500 -0.122 0.000 1.083 3098 K HN 0.239 nan 8.250 nan 0.000 0.443 3099 I N 2.033 122.476 120.570 -0.212 0.000 2.382 3099 I HA 0.268 4.432 4.170 -0.010 0.000 0.286 3099 I C -1.096 174.860 176.117 -0.267 0.000 1.002 3099 I CA -0.798 60.422 61.300 -0.133 0.000 1.135 3099 I CB 0.996 38.983 38.000 -0.020 0.000 1.288 3099 I HN 0.437 nan 8.210 nan 0.000 0.448 3100 W N 7.766 129.148 121.300 0.137 0.000 2.294 3100 W HA 0.605 5.258 4.660 -0.011 0.000 0.314 3100 W C -0.573 176.041 176.519 0.158 0.000 1.044 3100 W CA -0.622 56.803 57.345 0.134 0.000 1.284 3100 W CB 1.240 30.755 29.460 0.091 0.000 1.231 3100 W HN 0.266 nan 8.180 nan 0.000 0.419 3101 L N 3.189 124.627 121.223 0.358 0.000 2.354 3101 L HA 0.868 5.202 4.340 -0.010 0.000 0.269 3101 L C -0.434 176.573 176.870 0.229 0.000 1.005 3101 L CA -0.316 54.703 54.840 0.298 0.000 0.819 3101 L CB 2.202 44.460 42.059 0.332 0.000 1.311 3101 L HN 0.204 nan 8.230 nan 0.000 0.423 3102 S N 3.693 119.503 115.700 0.183 0.000 2.537 3102 S HA 0.804 5.268 4.470 -0.010 0.000 0.270 3102 S C -1.347 173.323 174.600 0.115 0.000 1.142 3102 S CA -0.554 57.730 58.200 0.140 0.000 0.870 3102 S CB 0.949 64.230 63.200 0.135 0.000 1.112 3102 S HN 0.580 nan 8.310 nan 0.000 0.466 3103 I N 2.164 122.793 120.570 0.099 0.000 2.769 3103 I HA 0.640 4.804 4.170 -0.010 0.000 0.298 3103 I C -0.420 175.762 176.117 0.108 0.000 1.128 3103 I CA -0.592 60.768 61.300 0.101 0.000 1.031 3103 I CB 2.343 40.390 38.000 0.079 0.000 1.235 3103 I HN 0.562 nan 8.210 nan 0.000 0.423 3104 S N 3.529 119.303 115.700 0.125 0.000 2.570 3104 S HA 0.675 5.139 4.470 -0.010 0.000 0.270 3104 S C -1.530 173.144 174.600 0.124 0.000 1.149 3104 S CA -0.512 57.736 58.200 0.079 0.000 0.837 3104 S CB 1.541 64.763 63.200 0.035 0.000 1.124 3104 S HN 0.863 nan 8.310 nan 0.000 0.465 3105 H N -0.630 118.439 119.070 -0.001 0.000 2.960 3105 H HA 0.761 5.310 4.556 -0.012 0.000 0.323 3105 H C -0.972 174.260 175.328 -0.159 0.000 1.326 3105 H CA -0.420 55.588 56.048 -0.066 0.000 1.124 3105 H CB 1.053 30.798 29.762 -0.028 0.000 1.853 3105 H HN 0.777 nan 8.280 nan 0.000 0.536 3106 T N -2.547 111.930 114.554 -0.127 0.000 2.716 3106 T HA 0.189 4.533 4.350 -0.010 0.000 0.286 3106 T C 0.037 174.694 174.700 -0.071 0.000 1.052 3106 T CA -0.136 61.837 62.100 -0.211 0.000 1.024 3106 T CB 1.296 69.862 68.868 -0.503 0.000 1.349 3106 T HN 0.619 nan 8.240 nan 0.000 0.525 3107 D N -0.833 119.519 120.400 -0.080 0.000 2.363 3107 D HA 0.051 4.685 4.640 -0.010 0.000 0.226 3107 D C 1.408 177.690 176.300 -0.030 0.000 1.020 3107 D CA 0.554 54.540 54.000 -0.024 0.000 0.892 3107 D CB -0.031 40.763 40.800 -0.011 0.000 0.900 3107 D HN 0.622 nan 8.370 nan 0.000 0.531 3108 Q N -1.114 118.634 119.800 -0.087 0.000 2.322 3108 Q HA 0.236 4.570 4.340 -0.010 0.000 0.250 3108 Q C -0.378 175.711 176.000 0.148 0.000 0.853 3108 Q CA -0.025 55.796 55.803 0.029 0.000 0.951 3108 Q CB 1.025 29.826 28.738 0.104 0.000 1.114 3108 Q HN 0.441 nan 8.270 nan 0.000 0.523 3109 F N -2.988 117.004 119.950 0.070 0.000 2.817 3109 F HA 0.731 5.252 4.527 -0.010 0.000 0.317 3109 F C -1.570 174.297 175.800 0.112 0.000 1.168 3109 F CA -1.526 56.518 58.000 0.074 0.000 0.911 3109 F CB 0.935 39.972 39.000 0.062 0.000 1.337 3109 F HN -0.309 nan 8.300 nan 0.000 0.464 3110 V N 0.721 120.914 119.914 0.466 0.000 3.040 3110 V HA 0.908 5.022 4.120 -0.010 0.000 0.312 3110 V C -1.090 175.238 176.094 0.390 0.000 1.115 3110 V CA 0.211 62.722 62.300 0.351 0.000 0.998 3110 V CB 2.362 34.322 31.823 0.228 0.000 1.042 3110 V HN 1.399 nan 8.190 nan 0.000 0.433 3111 T N 2.291 117.023 114.554 0.297 0.000 2.903 3111 T HA 0.946 5.290 4.350 -0.010 0.000 0.299 3111 T C -0.666 174.133 174.700 0.165 0.000 1.093 3111 T CA -0.209 62.028 62.100 0.227 0.000 1.002 3111 T CB 1.806 70.812 68.868 0.230 0.000 1.127 3111 T HN 1.798 nan 8.240 nan 0.000 0.488 3112 A N 0.910 123.809 122.820 0.132 0.000 2.549 3112 A HA 0.877 5.191 4.320 -0.010 0.000 0.297 3112 A C -0.603 177.040 177.584 0.098 0.000 1.061 3112 A CA -0.827 51.277 52.037 0.113 0.000 0.690 3112 A CB 1.866 20.926 19.000 0.100 0.000 1.287 3112 A HN 1.148 nan 8.150 nan 0.000 0.402 3113 S N 0.200 115.970 115.700 0.118 0.000 2.547 3113 S HA 0.720 5.184 4.470 -0.010 0.000 0.281 3113 S C -1.508 173.197 174.600 0.175 0.000 1.118 3113 S CA -0.361 57.915 58.200 0.126 0.000 0.947 3113 S CB 1.350 64.644 63.200 0.157 0.000 1.053 3113 S HN 1.210 nan 8.310 nan 0.000 0.482 3114 V N 5.720 125.733 119.914 0.165 0.000 2.709 3114 V HA 0.622 4.736 4.120 -0.010 0.000 0.308 3114 V C -0.856 175.391 176.094 0.254 0.000 1.062 3114 V CA -0.585 61.834 62.300 0.198 0.000 0.901 3114 V CB 1.824 33.727 31.823 0.134 0.000 1.003 3114 V HN 0.855 nan 8.190 nan 0.000 0.425 3115 I N 5.238 125.960 120.570 0.255 0.000 2.466 3115 I HA 0.489 4.653 4.170 -0.010 0.000 0.289 3115 I C -0.863 175.361 176.117 0.178 0.000 1.026 3115 I CA -0.520 60.914 61.300 0.223 0.000 1.078 3115 I CB 1.985 40.096 38.000 0.185 0.000 1.249 3115 I HN 0.309 nan 8.210 nan 0.000 0.429 3116 L N 5.823 127.072 121.223 0.043 0.000 2.309 3116 L HA 0.590 4.924 4.340 -0.010 0.000 0.282 3116 L C -0.184 176.776 176.870 0.149 0.000 1.036 3116 L CA -0.360 54.463 54.840 -0.028 0.000 0.806 3116 L CB 1.616 43.425 42.059 -0.417 0.000 1.220 3116 L HN 0.637 nan 8.230 nan 0.000 0.429 3117 E N 2.726 123.106 120.200 0.299 0.000 2.314 3117 E HA 0.397 4.741 4.350 -0.010 0.000 0.272 3117 E C -1.473 175.293 176.600 0.277 0.000 0.884 3117 E CA -0.622 55.949 56.400 0.286 0.000 0.753 3117 E CB 2.194 32.093 29.700 0.331 0.000 1.213 3117 E HN 0.592 nan 8.360 nan 0.000 0.432 3118 E N 3.099 123.410 120.200 0.184 0.000 2.220 3118 E HA 0.296 4.640 4.350 -0.010 0.000 0.256 3118 E C -0.747 175.896 176.600 0.072 0.000 0.881 3118 E CA -0.776 55.684 56.400 0.100 0.000 0.766 3118 E CB 1.318 31.064 29.700 0.078 0.000 1.187 3118 E HN 0.438 nan 8.360 nan 0.000 0.419 3119 N N 0.000 118.734 118.700 0.057 0.000 1.763 3119 N HA 0.000 4.734 4.740 -0.010 0.000 0.220 3119 N CA 0.000 53.079 53.050 0.048 0.000 0.885 3119 N CB 0.000 38.520 38.487 0.054 0.000 1.341 3119 N HN 0.000 nan 8.380 nan 0.000 0.667