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 1w6s_1_D DATA FIRST_RESID 3001 DATA SEQUENCE YDGTKcKAAG NcWEPKPGFP EKIAGSKYDP KHDPKELNKQ ADSIKQMEER DATA SEQUENCE NKKRVENFKK TGKFEYDVAK ISA 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 3001 Y HA 0.000 nan 4.550 nan 0.000 0.000 3001 Y C 0.000 175.845 175.900 -0.092 0.000 0.000 3001 Y CA 0.000 58.016 58.100 -0.140 0.000 0.000 3001 Y CB 0.000 38.333 38.460 -0.212 0.000 0.000 3002 D N 1.948 122.244 120.400 -0.174 0.000 2.433 3002 D HA 0.331 4.969 4.640 -0.003 0.000 0.211 3002 D C 1.600 177.723 176.300 -0.296 0.000 1.114 3002 D CA 0.494 54.338 54.000 -0.259 0.000 0.837 3002 D CB 0.424 41.152 40.800 -0.119 0.000 0.984 3002 D HN 1.111 nan 8.370 nan 0.000 0.505 3003 G N 0.393 109.015 108.800 -0.298 0.000 2.176 3003 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.253 3003 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.253 3003 G C 1.043 175.944 174.900 0.002 0.000 0.979 3003 G CA 0.868 45.896 45.100 -0.120 0.000 0.641 3003 G HN 0.716 nan 8.290 nan 0.000 0.530 3004 T N -2.565 111.987 114.554 -0.002 0.000 3.054 3004 T HA 0.445 4.793 4.350 -0.003 0.000 0.255 3004 T C 0.634 175.348 174.700 0.024 0.000 1.035 3004 T CA 0.172 62.276 62.100 0.008 0.000 0.941 3004 T CB 0.413 69.275 68.868 -0.010 0.000 1.026 3004 T HN 0.165 nan 8.240 nan 0.000 0.533 3005 K N 1.901 122.326 120.400 0.042 0.000 2.292 3005 K HA 0.457 4.776 4.320 -0.003 0.000 0.270 3005 K C -1.056 175.572 176.600 0.046 0.000 1.062 3005 K CA -0.385 55.923 56.287 0.035 0.000 0.916 3005 K CB 0.819 33.334 32.500 0.025 0.000 1.166 3005 K HN 0.287 nan 8.250 nan 0.000 0.458 3006 c N 3.560 122.184 118.600 0.040 0.000 2.293 3006 c HA 0.254 4.823 4.570 -0.003 0.000 0.323 3006 c C 1.568 175.681 174.090 0.039 0.000 1.240 3006 c CA -0.984 55.374 56.329 0.048 0.000 1.497 3006 c CB 0.307 42.845 42.510 0.046 0.000 2.171 3006 c HN 0.767 nan 8.230 nan 0.000 0.465 3007 K N 1.786 122.212 120.400 0.044 0.000 2.365 3007 K HA 0.338 4.656 4.320 -0.003 0.000 0.199 3007 K C 0.597 177.217 176.600 0.034 0.000 1.045 3007 K CA 0.905 57.213 56.287 0.035 0.000 0.962 3007 K CB 0.339 32.862 32.500 0.038 0.000 0.759 3007 K HN 0.646 nan 8.250 nan 0.000 0.469 3008 A N 0.618 123.461 122.820 0.038 0.000 2.602 3008 A HA 0.638 4.956 4.320 -0.003 0.000 0.290 3008 A C -1.356 176.248 177.584 0.034 0.000 1.114 3008 A CA -0.643 51.413 52.037 0.032 0.000 0.683 3008 A CB 0.962 19.981 19.000 0.031 0.000 1.281 3008 A HN 0.215 nan 8.150 nan 0.000 0.416 3009 A N -0.162 122.675 122.820 0.027 0.000 2.561 3009 A HA 0.464 4.782 4.320 -0.003 0.000 0.251 3009 A C 1.623 179.226 177.584 0.031 0.000 1.062 3009 A CA 1.363 53.416 52.037 0.026 0.000 0.761 3009 A CB -1.171 17.842 19.000 0.020 0.000 0.986 3009 A HN 2.841 nan 8.150 nan 0.000 0.510 3010 G N 1.713 110.534 108.800 0.036 0.000 2.148 3010 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.254 3010 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.254 3010 G C 0.084 175.016 174.900 0.054 0.000 0.981 3010 G CA 0.472 45.596 45.100 0.040 0.000 0.670 3010 G HN 1.233 nan 8.290 nan 0.000 0.528 3011 N N -0.359 118.379 118.700 0.064 0.000 2.664 3011 N HA 0.465 5.203 4.740 -0.003 0.000 0.257 3011 N C 0.491 176.065 175.510 0.108 0.000 1.108 3011 N CA -0.031 53.070 53.050 0.085 0.000 0.822 3011 N CB 0.360 38.888 38.487 0.067 0.000 1.199 3011 N HN 0.134 nan 8.380 nan 0.000 0.529 3012 c N 1.543 120.231 118.600 0.148 0.000 3.491 3012 c HA 0.299 4.868 4.570 -0.003 0.000 0.298 3012 c C 0.690 174.910 174.090 0.218 0.000 1.424 3012 c CA -0.988 55.436 56.329 0.158 0.000 1.772 3012 c CB -1.781 40.815 42.510 0.143 0.000 2.447 3012 c HN 0.752 nan 8.230 nan 0.000 0.670 3013 W N 3.545 124.858 121.300 0.021 0.000 2.181 3013 W HA 0.365 5.023 4.660 -0.003 0.000 0.335 3013 W C -0.067 176.302 176.519 -0.251 0.000 1.310 3013 W CA 1.020 58.275 57.345 -0.149 0.000 1.226 3013 W CB 0.432 29.797 29.460 -0.157 0.000 1.155 3013 W HN 0.306 nan 8.180 nan 0.000 0.565 3014 E N 6.756 126.035 120.200 -1.535 0.000 2.317 3014 E HA 0.310 4.658 4.350 -0.003 0.000 0.270 3014 E C -2.339 173.018 176.600 -2.073 0.000 0.885 3014 E CA -2.265 53.276 56.400 -1.431 0.000 0.760 3014 E CB 1.923 31.230 29.700 -0.654 0.000 1.227 3014 E HN 0.166 nan 8.360 nan 0.000 0.434 3015 P HA 0.065 nan 4.420 nan 0.000 0.275 3015 P C -0.786 176.261 177.300 -0.422 0.000 1.228 3015 P CA -0.172 62.462 63.100 -0.776 0.000 0.786 3015 P CB 0.821 32.352 31.700 -0.282 0.000 0.927 3016 K N 2.782 123.031 120.400 -0.251 0.000 2.219 3016 K HA 0.245 4.563 4.320 -0.003 0.000 0.258 3016 K C -2.045 174.626 176.600 0.119 0.000 1.008 3016 K CA -1.459 54.788 56.287 -0.067 0.000 0.928 3016 K CB -0.740 31.671 32.500 -0.149 0.000 0.983 3016 K HN 0.367 nan 8.250 nan 0.000 0.484 3017 P HA -0.033 nan 4.420 nan 0.000 0.263 3017 P C 0.372 177.794 177.300 0.203 0.000 1.195 3017 P CA 0.754 63.930 63.100 0.126 0.000 0.762 3017 P CB 0.444 32.196 31.700 0.086 0.000 0.799 3018 G N 1.377 110.246 108.800 0.114 0.000 2.179 3018 G HA2 -0.260 3.699 3.960 -0.003 0.000 0.260 3018 G HA3 -0.260 3.699 3.960 -0.003 0.000 0.260 3018 G C -0.129 174.739 174.900 -0.053 0.000 0.977 3018 G CA -0.432 44.677 45.100 0.015 0.000 0.641 3018 G HN 0.402 nan 8.290 nan 0.000 0.533 3019 F N 1.907 121.882 119.950 0.042 0.000 2.470 3019 F HA 0.648 5.174 4.527 -0.003 0.000 0.329 3019 F C -1.251 174.592 175.800 0.071 0.000 1.072 3019 F CA -2.059 55.986 58.000 0.076 0.000 0.989 3019 F CB 1.728 40.744 39.000 0.026 0.000 1.193 3019 F HN -0.081 nan 8.300 nan 0.000 0.481 3020 P HA 0.210 nan 4.420 nan 0.000 0.282 3020 P C -0.047 177.395 177.300 0.236 0.000 1.259 3020 P CA -0.318 62.903 63.100 0.202 0.000 0.826 3020 P CB 1.643 33.452 31.700 0.183 0.000 1.064 3021 E N 1.085 121.396 120.200 0.185 0.000 2.110 3021 E HA -0.111 4.237 4.350 -0.003 0.000 0.193 3021 E C 0.037 176.787 176.600 0.251 0.000 0.988 3021 E CA 1.538 58.085 56.400 0.244 0.000 0.804 3021 E CB 0.048 29.837 29.700 0.148 0.000 0.745 3021 E HN 0.366 nan 8.360 nan 0.000 0.458 3022 K N 0.111 120.606 120.400 0.159 0.000 2.345 3022 K HA 0.278 4.596 4.320 -0.003 0.000 0.255 3022 K C 0.667 177.332 176.600 0.109 0.000 0.934 3022 K CA -0.232 56.117 56.287 0.103 0.000 0.801 3022 K CB 1.753 34.292 32.500 0.066 0.000 1.137 3022 K HN 0.095 nan 8.250 nan 0.000 0.424 3023 I N -0.908 119.716 120.570 0.090 0.000 3.226 3023 I HA 0.142 4.310 4.170 -0.003 0.000 0.277 3023 I C 0.814 176.972 176.117 0.068 0.000 1.243 3023 I CA -0.043 61.327 61.300 0.116 0.000 1.459 3023 I CB 0.201 38.277 38.000 0.126 0.000 1.093 3023 I HN 0.341 nan 8.210 nan 0.000 0.453 3024 A N 1.976 124.817 122.820 0.036 0.000 2.546 3024 A HA 0.406 4.724 4.320 -0.003 0.000 0.243 3024 A C 1.529 179.123 177.584 0.017 0.000 1.063 3024 A CA 0.698 52.745 52.037 0.016 0.000 0.757 3024 A CB -0.609 18.396 19.000 0.009 0.000 0.991 3024 A HN 1.021 nan 8.150 nan 0.000 0.503 3025 G N 1.370 110.172 108.800 0.003 0.000 2.205 3025 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.261 3025 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.261 3025 G C 0.669 175.562 174.900 -0.012 0.000 0.980 3025 G CA 1.133 46.230 45.100 -0.004 0.000 0.632 3025 G HN 2.165 nan 8.290 nan 0.000 0.533 3026 S N -0.301 115.398 115.700 -0.002 0.000 2.738 3026 S HA 0.631 5.099 4.470 -0.003 0.000 0.284 3026 S C 1.359 175.902 174.600 -0.095 0.000 1.146 3026 S CA 0.293 58.475 58.200 -0.030 0.000 0.997 3026 S CB 1.385 64.609 63.200 0.040 0.000 1.081 3026 S HN 0.776 nan 8.310 nan 0.000 0.553 3027 K N -0.613 119.643 120.400 -0.239 0.000 2.525 3027 K HA -0.010 4.308 4.320 -0.003 0.000 0.192 3027 K C 0.088 176.486 176.600 -0.336 0.000 1.029 3027 K CA 0.822 56.918 56.287 -0.319 0.000 1.029 3027 K CB -0.472 31.775 32.500 -0.422 0.000 0.814 3027 K HN 0.680 nan 8.250 nan 0.000 0.503 3028 Y N 1.429 121.740 120.300 0.019 0.000 2.458 3028 Y HA 0.167 4.716 4.550 -0.003 0.000 0.256 3028 Y C 0.175 176.072 175.900 -0.005 0.000 1.159 3028 Y CA -1.422 56.697 58.100 0.032 0.000 1.261 3028 Y CB -0.128 38.386 38.460 0.089 0.000 1.119 3028 Y HN 0.094 nan 8.280 nan 0.000 0.524 3029 D N 2.491 122.930 120.400 0.065 0.000 2.472 3029 D HA -0.020 4.619 4.640 -0.003 0.000 0.248 3029 D C -1.492 174.772 176.300 -0.059 0.000 1.174 3029 D CA -1.126 52.875 54.000 0.002 0.000 0.883 3029 D CB 1.359 42.148 40.800 -0.017 0.000 1.149 3029 D HN 0.120 nan 8.370 nan 0.000 0.488 3030 P HA -0.022 nan 4.420 nan 0.000 0.227 3030 P C -0.266 176.837 177.300 -0.329 0.000 1.161 3030 P CA 0.280 63.183 63.100 -0.327 0.000 0.788 3030 P CB 0.143 31.410 31.700 -0.722 0.000 0.822 3031 K N -0.499 119.768 120.400 -0.222 0.000 3.148 3031 K HA -0.192 4.126 4.320 -0.003 0.000 0.267 3031 K C -0.464 176.112 176.600 -0.039 0.000 0.996 3031 K CA 0.313 56.542 56.287 -0.098 0.000 0.737 3031 K CB -2.481 29.990 32.500 -0.049 0.000 1.308 3031 K HN 0.561 nan 8.250 nan 0.000 0.470 3032 H N 0.602 119.676 119.070 0.007 0.000 2.815 3032 H HA 0.019 4.574 4.556 -0.003 0.000 0.350 3032 H C 0.500 175.829 175.328 0.002 0.000 1.080 3032 H CA -0.668 55.382 56.048 0.004 0.000 1.433 3032 H CB 0.609 30.372 29.762 0.001 0.000 1.432 3032 H HN 0.113 nan 8.280 nan 0.000 0.592 3033 D N 3.764 124.243 120.400 0.130 0.000 2.339 3033 D HA 0.024 4.663 4.640 -0.003 0.000 0.256 3033 D C -1.685 174.642 176.300 0.045 0.000 1.214 3033 D CA -2.188 51.850 54.000 0.065 0.000 0.877 3033 D CB 1.185 42.011 40.800 0.044 0.000 1.111 3033 D HN 0.330 nan 8.370 nan 0.000 0.478 3034 P HA -0.121 nan 4.420 nan 0.000 0.218 3034 P C 0.928 178.232 177.300 0.007 0.000 1.148 3034 P CA 1.230 64.342 63.100 0.020 0.000 0.822 3034 P CB 0.317 32.028 31.700 0.018 0.000 0.784 3035 K N -0.551 119.854 120.400 0.009 0.000 2.148 3035 K HA -0.104 4.214 4.320 -0.003 0.000 0.204 3035 K C 1.911 178.509 176.600 -0.003 0.000 1.050 3035 K CA 0.884 57.173 56.287 0.003 0.000 0.942 3035 K CB -0.158 32.345 32.500 0.004 0.000 0.724 3035 K HN 0.158 nan 8.250 nan 0.000 0.446 3036 E N 0.972 121.170 120.200 -0.003 0.000 2.112 3036 E HA -0.087 4.261 4.350 -0.003 0.000 0.190 3036 E C 2.093 178.672 176.600 -0.034 0.000 0.979 3036 E CA 0.719 57.110 56.400 -0.015 0.000 0.814 3036 E CB -0.091 29.601 29.700 -0.013 0.000 0.762 3036 E HN 0.291 nan 8.360 nan 0.000 0.460 3037 L N 1.320 122.518 121.223 -0.041 0.000 2.079 3037 L HA -0.185 4.153 4.340 -0.003 0.000 0.210 3037 L C 1.733 178.579 176.870 -0.039 0.000 1.081 3037 L CA 0.955 55.760 54.840 -0.058 0.000 0.752 3037 L CB -0.466 41.563 42.059 -0.051 0.000 0.896 3037 L HN 0.056 nan 8.230 nan 0.000 0.433 3038 N N -0.089 118.597 118.700 -0.023 0.000 2.467 3038 N HA -0.053 4.686 4.740 -0.003 0.000 0.184 3038 N C 1.531 177.031 175.510 -0.016 0.000 1.106 3038 N CA 0.501 53.540 53.050 -0.017 0.000 0.892 3038 N CB 0.145 38.626 38.487 -0.010 0.000 0.969 3038 N HN 0.364 nan 8.380 nan 0.000 0.454 3039 K N 0.933 121.322 120.400 -0.018 0.000 2.097 3039 K HA -0.146 4.172 4.320 -0.003 0.000 0.205 3039 K C 1.996 178.587 176.600 -0.014 0.000 1.050 3039 K CA 0.997 57.275 56.287 -0.014 0.000 0.938 3039 K CB 0.058 32.550 32.500 -0.014 0.000 0.718 3039 K HN 0.429 nan 8.250 nan 0.000 0.442 3040 Q N 0.058 119.847 119.800 -0.018 0.000 2.172 3040 Q HA 0.007 4.345 4.340 -0.003 0.000 0.200 3040 Q C 1.946 177.939 176.000 -0.011 0.000 0.964 3040 Q CA 1.162 56.956 55.803 -0.014 0.000 0.855 3040 Q CB -0.112 28.615 28.738 -0.018 0.000 0.918 3040 Q HN 0.175 nan 8.270 nan 0.000 0.444 3041 A N 1.695 124.507 122.820 -0.012 0.000 1.968 3041 A HA -0.154 4.164 4.320 -0.003 0.000 0.217 3041 A C 1.520 179.100 177.584 -0.007 0.000 1.169 3041 A CA 1.405 53.436 52.037 -0.009 0.000 0.638 3041 A CB -0.276 18.718 19.000 -0.010 0.000 0.812 3041 A HN 0.333 nan 8.150 nan 0.000 0.446 3042 D N -0.383 120.012 120.400 -0.008 0.000 2.144 3042 D HA -0.113 4.526 4.640 -0.003 0.000 0.200 3042 D C 2.251 178.548 176.300 -0.006 0.000 0.978 3042 D CA 1.544 55.540 54.000 -0.006 0.000 0.833 3042 D CB -0.360 40.437 40.800 -0.007 0.000 0.961 3042 D HN 0.439 nan 8.370 nan 0.000 0.470 3043 S N -0.007 115.690 115.700 -0.005 0.000 2.368 3043 S HA -0.119 4.349 4.470 -0.003 0.000 0.225 3043 S C 2.098 176.697 174.600 -0.002 0.000 1.030 3043 S CA 0.634 58.832 58.200 -0.003 0.000 0.999 3043 S CB -0.282 62.916 63.200 -0.003 0.000 0.844 3043 S HN 0.185 nan 8.310 nan 0.000 0.459 3044 I N 1.859 122.428 120.570 -0.001 0.000 2.252 3044 I HA -0.105 4.063 4.170 -0.003 0.000 0.245 3044 I C 3.090 179.208 176.117 0.001 0.000 1.102 3044 I CA 1.578 62.879 61.300 0.001 0.000 1.385 3044 I CB -0.570 37.430 38.000 0.001 0.000 1.064 3044 I HN 0.473 nan 8.210 nan 0.000 0.414 3045 K N 0.407 120.806 120.400 -0.002 0.000 2.063 3045 K HA -0.243 4.076 4.320 -0.003 0.000 0.208 3045 K C 1.897 178.494 176.600 -0.005 0.000 1.048 3045 K CA 1.892 58.177 56.287 -0.003 0.000 0.928 3045 K CB -1.055 31.442 32.500 -0.004 0.000 0.713 3045 K HN 0.465 nan 8.250 nan 0.000 0.442 3046 Q N -0.764 119.032 119.800 -0.006 0.000 2.123 3046 Q HA 0.110 4.448 4.340 -0.003 0.000 0.199 3046 Q C 2.442 178.435 176.000 -0.012 0.000 0.966 3046 Q CA 1.615 57.412 55.803 -0.010 0.000 0.845 3046 Q CB -0.120 28.611 28.738 -0.011 0.000 0.907 3046 Q HN 0.597 nan 8.270 nan 0.000 0.439 3047 M N 0.204 119.801 119.600 -0.006 0.000 2.117 3047 M HA -0.213 4.265 4.480 -0.003 0.000 0.262 3047 M C 1.805 178.105 176.300 -0.000 0.000 1.065 3047 M CA 1.553 56.852 55.300 -0.003 0.000 1.114 3047 M CB -0.203 32.403 32.600 0.010 0.000 1.361 3047 M HN 0.200 nan 8.290 nan 0.000 0.408 3048 E N 0.127 120.329 120.200 0.003 0.000 2.110 3048 E HA -0.201 4.148 4.350 -0.003 0.000 0.193 3048 E C 1.858 178.459 176.600 0.002 0.000 0.988 3048 E CA 1.208 57.613 56.400 0.008 0.000 0.804 3048 E CB -0.066 29.639 29.700 0.008 0.000 0.745 3048 E HN 0.573 nan 8.360 nan 0.000 0.458 3049 E N 0.421 120.617 120.200 -0.007 0.000 2.072 3049 E HA -0.119 4.230 4.350 -0.003 0.000 0.190 3049 E C 2.152 178.738 176.600 -0.023 0.000 0.982 3049 E CA 0.571 56.964 56.400 -0.012 0.000 0.803 3049 E CB 0.011 29.702 29.700 -0.015 0.000 0.755 3049 E HN 0.132 nan 8.360 nan 0.000 0.453 3050 R N 0.780 121.259 120.500 -0.035 0.000 2.081 3050 R HA -0.077 4.261 4.340 -0.003 0.000 0.235 3050 R C 2.041 178.307 176.300 -0.057 0.000 1.131 3050 R CA 1.172 57.234 56.100 -0.064 0.000 0.960 3050 R CB -0.224 30.022 30.300 -0.090 0.000 0.856 3050 R HN 0.145 nan 8.270 nan 0.000 0.436 3051 N N 0.863 119.551 118.700 -0.020 0.000 2.166 3051 N HA -0.168 4.570 4.740 -0.003 0.000 0.186 3051 N C 2.042 177.571 175.510 0.032 0.000 1.019 3051 N CA 1.930 54.993 53.050 0.021 0.000 0.856 3051 N CB -0.349 38.169 38.487 0.051 0.000 0.993 3051 N HN 0.323 nan 8.380 nan 0.000 0.426 3052 K N 1.735 122.146 120.400 0.018 0.000 2.097 3052 K HA -0.104 4.214 4.320 -0.003 0.000 0.206 3052 K C 1.980 178.587 176.600 0.011 0.000 1.049 3052 K CA 1.711 58.012 56.287 0.023 0.000 0.933 3052 K CB -0.625 31.883 32.500 0.013 0.000 0.717 3052 K HN 0.364 nan 8.250 nan 0.000 0.442 3053 K N 0.046 120.436 120.400 -0.017 0.000 2.097 3053 K HA -0.109 4.209 4.320 -0.003 0.000 0.205 3053 K C 2.450 179.016 176.600 -0.056 0.000 1.050 3053 K CA 1.114 57.379 56.287 -0.036 0.000 0.938 3053 K CB -0.063 32.404 32.500 -0.055 0.000 0.718 3053 K HN 0.426 nan 8.250 nan 0.000 0.442 3054 R N 0.071 120.526 120.500 -0.075 0.000 2.070 3054 R HA -0.081 4.257 4.340 -0.003 0.000 0.233 3054 R C 2.300 178.595 176.300 -0.008 0.000 1.137 3054 R CA 1.568 57.580 56.100 -0.146 0.000 0.945 3054 R CB -0.481 29.729 30.300 -0.151 0.000 0.845 3054 R HN 0.014 nan 8.270 nan 0.000 0.430 3055 V N 1.292 121.281 119.914 0.125 0.000 2.407 3055 V HA -0.228 3.891 4.120 -0.003 0.000 0.248 3055 V C 2.793 178.984 176.094 0.163 0.000 1.055 3055 V CA 2.382 64.823 62.300 0.236 0.000 1.049 3055 V CB -0.780 31.162 31.823 0.199 0.000 0.662 3055 V HN 0.615 nan 8.190 nan 0.000 0.455 3056 E N 0.486 120.733 120.200 0.079 0.000 2.152 3056 E HA -0.282 4.066 4.350 -0.003 0.000 0.192 3056 E C 1.845 178.476 176.600 0.051 0.000 0.983 3056 E CA 1.466 57.897 56.400 0.051 0.000 0.818 3056 E CB -0.927 28.786 29.700 0.022 0.000 0.758 3056 E HN 0.745 nan 8.360 nan 0.000 0.467 3057 N N -0.664 118.059 118.700 0.038 0.000 2.120 3057 N HA -0.102 4.636 4.740 -0.003 0.000 0.188 3057 N C 1.543 177.125 175.510 0.120 0.000 1.024 3057 N CA 1.470 54.539 53.050 0.031 0.000 0.852 3057 N CB -0.397 38.066 38.487 -0.039 0.000 1.003 3057 N HN 0.355 nan 8.380 nan 0.000 0.424 3058 F N 1.621 121.556 119.950 -0.025 0.000 2.095 3058 F HA -0.104 4.422 4.527 -0.002 0.000 0.298 3058 F C 2.359 178.196 175.800 0.062 0.000 1.104 3058 F CA 2.153 60.192 58.000 0.064 0.000 1.232 3058 F CB -1.084 38.052 39.000 0.226 0.000 0.987 3058 F HN 0.213 nan 8.300 nan 0.000 0.475 3059 K N 0.200 120.603 120.400 0.006 0.000 2.365 3059 K HA 0.085 4.403 4.320 -0.003 0.000 0.199 3059 K C 2.121 178.693 176.600 -0.048 0.000 1.045 3059 K CA 1.504 57.720 56.287 -0.119 0.000 0.962 3059 K CB -1.374 31.076 32.500 -0.083 0.000 0.759 3059 K HN 0.518 nan 8.250 nan 0.000 0.469 3060 K N 0.499 120.902 120.400 0.004 0.000 2.099 3060 K HA -0.026 4.292 4.320 -0.003 0.000 0.203 3060 K C 2.483 179.090 176.600 0.013 0.000 1.047 3060 K CA 1.925 58.214 56.287 0.003 0.000 0.963 3060 K CB -0.969 31.537 32.500 0.009 0.000 0.759 3060 K HN 0.678 nan 8.250 nan 0.000 0.451 3061 T N -4.656 109.924 114.554 0.044 0.000 3.044 3061 T HA 0.342 4.690 4.350 -0.003 0.000 0.255 3061 T C 1.869 176.620 174.700 0.084 0.000 1.073 3061 T CA 1.368 63.503 62.100 0.058 0.000 1.125 3061 T CB 0.304 69.211 68.868 0.065 0.000 0.908 3061 T HN 1.418 nan 8.240 nan 0.000 0.480 3062 G N 0.730 109.600 108.800 0.117 0.000 2.175 3062 G HA2 0.050 4.008 3.960 -0.003 0.000 0.244 3062 G HA3 0.050 4.008 3.960 -0.003 0.000 0.244 3062 G C 0.184 175.284 174.900 0.334 0.000 0.982 3062 G CA 0.365 45.547 45.100 0.137 0.000 0.641 3062 G HN 1.140 nan 8.290 nan 0.000 0.527 3063 K N -0.245 120.370 120.400 0.359 0.000 2.450 3063 K HA 0.747 5.065 4.320 -0.003 0.000 0.257 3063 K C -0.550 176.180 176.600 0.217 0.000 0.953 3063 K CA -0.659 55.794 56.287 0.276 0.000 0.844 3063 K CB 1.197 33.779 32.500 0.137 0.000 1.103 3063 K HN 0.911 nan 8.250 nan 0.000 0.429 3064 F N 2.092 121.945 119.950 -0.161 0.000 2.495 3064 F HA 0.417 4.943 4.527 -0.003 0.000 0.365 3064 F C 0.585 176.300 175.800 -0.142 0.000 1.090 3064 F CA 0.191 57.961 58.000 -0.383 0.000 1.235 3064 F CB 1.294 39.821 39.000 -0.788 0.000 1.119 3064 F HN 0.661 nan 8.300 nan 0.000 0.562 3065 E N 4.989 124.724 120.200 -0.775 0.000 2.216 3065 E HA 0.143 4.491 4.350 -0.003 0.000 0.260 3065 E C -0.668 175.605 176.600 -0.545 0.000 0.880 3065 E CA -0.501 55.640 56.400 -0.433 0.000 0.765 3065 E CB 0.641 30.197 29.700 -0.239 0.000 1.174 3065 E HN 0.596 nan 8.360 nan 0.000 0.417 3066 Y N 3.227 123.368 120.300 -0.266 0.000 2.286 3066 Y HA 0.096 4.645 4.550 -0.001 0.000 0.293 3066 Y C 0.568 176.418 175.900 -0.083 0.000 1.124 3066 Y CA 1.020 59.066 58.100 -0.090 0.000 1.178 3066 Y CB 0.488 39.010 38.460 0.104 0.000 1.010 3066 Y HN 0.496 nan 8.280 nan 0.000 0.536 3067 D N 0.658 121.045 120.400 -0.021 0.000 2.359 3067 D HA 0.011 4.649 4.640 -0.003 0.000 0.250 3067 D C 1.196 177.420 176.300 -0.127 0.000 1.264 3067 D CA 0.239 54.199 54.000 -0.067 0.000 0.911 3067 D CB 1.062 41.873 40.800 0.017 0.000 1.056 3067 D HN 0.145 nan 8.370 nan 0.000 0.499 3068 V N 4.231 124.040 119.914 -0.176 0.000 2.568 3068 V HA -0.240 3.878 4.120 -0.003 0.000 0.253 3068 V C 2.372 178.412 176.094 -0.090 0.000 1.072 3068 V CA 1.937 64.151 62.300 -0.142 0.000 1.084 3068 V CB -0.693 31.043 31.823 -0.145 0.000 0.676 3068 V HN 0.695 nan 8.190 nan 0.000 0.469 3069 A N -0.526 122.253 122.820 -0.068 0.000 2.216 3069 A HA -0.108 4.210 4.320 -0.003 0.000 0.214 3069 A C 1.966 179.525 177.584 -0.041 0.000 1.160 3069 A CA 1.115 53.125 52.037 -0.046 0.000 0.725 3069 A CB -0.257 18.724 19.000 -0.031 0.000 0.784 3069 A HN 0.597 nan 8.150 nan 0.000 0.472 3070 K N -0.643 119.727 120.400 -0.049 0.000 2.414 3070 K HA 0.379 4.697 4.320 -0.003 0.000 0.204 3070 K C -0.599 175.973 176.600 -0.048 0.000 1.026 3070 K CA -0.088 56.175 56.287 -0.040 0.000 1.108 3070 K CB 0.617 33.097 32.500 -0.032 0.000 0.855 3070 K HN 0.400 nan 8.250 nan 0.000 0.517 3071 I N 1.318 121.852 120.570 -0.059 0.000 2.392 3071 I HA 0.100 4.268 4.170 -0.003 0.000 0.295 3071 I C -0.101 175.990 176.117 -0.043 0.000 0.985 3071 I CA -0.561 60.702 61.300 -0.061 0.000 1.221 3071 I CB 1.943 39.893 38.000 -0.084 0.000 1.366 3071 I HN -0.084 nan 8.210 nan 0.000 0.467 3072 S N 5.760 121.440 115.700 -0.034 0.000 2.485 3072 S HA 0.691 5.160 4.470 -0.003 0.000 0.312 3072 S C -0.000 174.585 174.600 -0.024 0.000 1.102 3072 S CA -0.438 57.748 58.200 -0.025 0.000 1.066 3072 S CB 0.243 63.433 63.200 -0.017 0.000 1.102 3072 S HN 0.759 nan 8.310 nan 0.000 0.519 3073 A N 0.000 122.804 122.820 -0.027 0.000 2.254 3073 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 3073 A CA 0.000 nan 52.037 nan 0.000 0.836 3073 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 3073 A HN 0.000 nan 8.150 nan 0.000 0.486