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 2pop_1_D DATA FIRST_RESID 3019 DATA SEQUENCE KEEEFVEEFN RLKTFANFPS GSPVSASTLA RAGFLYTGEG DTVRcFSCHA DATA SEQUENCE AVDRWQYGDS AVGRHRKVSP NcRFINGFYL 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 3019 K HA 0.000 nan 4.320 nan 0.000 0.191 3019 K C 0.000 176.586 176.600 -0.024 0.000 0.988 3019 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 3019 K CB 0.000 32.505 32.500 0.009 0.000 1.064 3020 E N 1.208 121.406 120.200 -0.003 0.000 3.079 3020 E HA 0.145 4.495 4.350 -0.000 0.000 0.329 3020 E C -1.181 175.447 176.600 0.047 0.000 1.166 3020 E CA 0.329 56.752 56.400 0.038 0.000 0.876 3020 E CB 0.914 30.727 29.700 0.188 0.000 1.479 3020 E HN 0.359 nan 8.360 nan 0.000 0.384 3021 E N 0.239 120.411 120.200 -0.047 0.000 2.502 3021 E HA 0.125 4.475 4.350 -0.000 0.000 0.206 3021 E C 0.966 177.536 176.600 -0.050 0.000 0.821 3021 E CA 0.033 56.430 56.400 -0.003 0.000 1.354 3021 E CB 0.227 29.922 29.700 -0.008 0.000 1.336 3021 E HN 0.160 nan 8.360 nan 0.000 0.675 3022 E N 0.559 120.651 120.200 -0.181 0.000 2.338 3022 E HA -0.043 4.307 4.350 -0.000 0.000 0.197 3022 E C 0.680 177.237 176.600 -0.071 0.000 1.007 3022 E CA 0.721 57.008 56.400 -0.188 0.000 0.849 3022 E CB -0.113 29.391 29.700 -0.327 0.000 0.774 3022 E HN 0.288 nan 8.360 nan 0.000 0.506 3023 F N -0.300 119.606 119.950 -0.073 0.000 2.765 3023 F HA 0.023 4.550 4.527 -0.000 0.000 0.302 3023 F C 1.674 177.171 175.800 -0.504 0.000 1.111 3023 F CA -0.575 57.313 58.000 -0.185 0.000 1.359 3023 F CB 0.585 39.533 39.000 -0.087 0.000 1.097 3023 F HN -0.090 nan 8.300 nan 0.000 0.577 3024 V N -1.119 118.666 119.914 -0.214 0.000 2.548 3024 V HA -0.158 3.962 4.120 -0.000 0.000 0.249 3024 V C 1.237 177.104 176.094 -0.379 0.000 1.055 3024 V CA 1.106 63.136 62.300 -0.450 0.000 1.065 3024 V CB -0.315 31.516 31.823 0.014 0.000 0.681 3024 V HN 0.131 nan 8.190 nan 0.000 0.462 3025 E N 1.076 121.191 120.200 -0.142 0.000 2.257 3025 E HA -0.017 4.333 4.350 -0.000 0.000 0.278 3025 E C 1.128 177.693 176.600 -0.059 0.000 1.049 3025 E CA 0.020 56.395 56.400 -0.043 0.000 0.876 3025 E CB 1.111 30.842 29.700 0.051 0.000 1.035 3025 E HN 0.491 nan 8.360 nan 0.000 0.419 3026 E N 4.278 124.452 120.200 -0.043 0.000 2.085 3026 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 3026 E C 1.409 178.048 176.600 0.065 0.000 0.994 3026 E CA 0.900 57.283 56.400 -0.029 0.000 0.801 3026 E CB -0.081 29.636 29.700 0.029 0.000 0.743 3026 E HN 0.596 nan 8.360 nan 0.000 0.453 3027 F N 2.344 122.276 119.950 -0.029 0.000 2.126 3027 F HA -0.241 4.286 4.527 -0.000 0.000 0.299 3027 F C 1.947 177.760 175.800 0.022 0.000 1.096 3027 F CA 1.731 59.728 58.000 -0.005 0.000 1.255 3027 F CB -0.385 38.617 39.000 0.004 0.000 0.997 3027 F HN 0.070 nan 8.300 nan 0.000 0.479 3028 N N 0.513 119.257 118.700 0.074 0.000 2.084 3028 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 3028 N C 2.000 177.508 175.510 -0.005 0.000 1.030 3028 N CA 1.423 54.501 53.050 0.046 0.000 0.849 3028 N CB -0.612 38.010 38.487 0.225 0.000 1.012 3028 N HN 0.342 nan 8.380 nan 0.000 0.423 3029 R N 0.529 120.998 120.500 -0.052 0.000 2.119 3029 R HA -0.139 4.200 4.340 -0.000 0.000 0.246 3029 R C 2.162 178.474 176.300 0.021 0.000 1.146 3029 R CA 0.932 56.928 56.100 -0.173 0.000 0.962 3029 R CB -0.606 29.595 30.300 -0.164 0.000 0.863 3029 R HN 0.161 nan 8.270 nan 0.000 0.442 3030 L N 1.681 122.882 121.223 -0.037 0.000 2.046 3030 L HA -0.170 4.169 4.340 -0.000 0.000 0.208 3030 L C 1.908 178.788 176.870 0.016 0.000 1.077 3030 L CA 1.816 56.628 54.840 -0.046 0.000 0.747 3030 L CB -0.233 41.722 42.059 -0.172 0.000 0.896 3030 L HN -0.008 nan 8.230 nan 0.000 0.432 3031 K N -0.953 119.358 120.400 -0.149 0.000 2.152 3031 K HA -0.159 4.160 4.320 -0.000 0.000 0.206 3031 K C 1.718 178.313 176.600 -0.009 0.000 1.048 3031 K CA 1.706 57.914 56.287 -0.132 0.000 0.933 3031 K CB -0.485 31.896 32.500 -0.199 0.000 0.721 3031 K HN 0.631 nan 8.250 nan 0.000 0.447 3032 T N -1.849 112.700 114.554 -0.008 0.000 3.163 3032 T HA -0.040 4.309 4.350 -0.000 0.000 0.260 3032 T C 1.087 175.718 174.700 -0.116 0.000 1.156 3032 T CA 0.520 62.557 62.100 -0.106 0.000 1.072 3032 T CB -0.266 68.425 68.868 -0.294 0.000 0.937 3032 T HN 0.008 nan 8.240 nan 0.000 0.528 3033 F N 0.462 120.410 119.950 -0.003 0.000 2.695 3033 F HA 0.613 5.139 4.527 -0.000 0.000 0.303 3033 F C 2.347 178.215 175.800 0.113 0.000 1.091 3033 F CA -0.554 57.479 58.000 0.054 0.000 1.300 3033 F CB -0.260 38.615 39.000 -0.209 0.000 1.071 3033 F HN 0.223 nan 8.300 nan 0.000 0.578 3034 A N 0.504 123.443 122.820 0.200 0.000 1.997 3034 A HA -0.225 4.095 4.320 -0.000 0.000 0.221 3034 A C 1.644 179.326 177.584 0.162 0.000 1.172 3034 A CA 1.983 54.102 52.037 0.138 0.000 0.645 3034 A CB -0.501 18.541 19.000 0.069 0.000 0.813 3034 A HN 0.343 nan 8.150 nan 0.000 0.454 3035 N N -1.319 117.503 118.700 0.205 0.000 2.321 3035 N HA 0.169 4.908 4.740 -0.000 0.000 0.242 3035 N C -0.529 175.180 175.510 0.331 0.000 1.141 3035 N CA -0.333 52.834 53.050 0.195 0.000 0.864 3035 N CB 0.012 38.564 38.487 0.109 0.000 1.100 3035 N HN 0.379 nan 8.380 nan 0.000 0.510 3036 F N 3.052 123.123 119.950 0.202 0.000 2.578 3036 F HA 0.160 4.687 4.527 -0.000 0.000 0.376 3036 F C -1.591 174.220 175.800 0.017 0.000 1.085 3036 F CA -2.058 55.981 58.000 0.065 0.000 1.260 3036 F CB 0.362 39.356 39.000 -0.009 0.000 1.095 3036 F HN -0.033 nan 8.300 nan 0.000 0.573 3037 P HA 0.005 nan 4.420 nan 0.000 0.258 3037 P C -0.963 176.169 177.300 -0.279 0.000 1.187 3037 P CA 0.118 63.005 63.100 -0.355 0.000 0.767 3037 P CB 0.081 31.507 31.700 -0.458 0.000 0.770 3038 S N 2.513 118.150 115.700 -0.106 0.000 2.549 3038 S HA 0.436 4.905 4.470 -0.000 0.000 0.283 3038 S C 1.276 175.843 174.600 -0.055 0.000 1.320 3038 S CA 0.230 58.402 58.200 -0.046 0.000 1.058 3038 S CB 0.476 63.672 63.200 -0.007 0.000 0.882 3038 S HN 0.899 nan 8.310 nan 0.000 0.498 3039 G N 1.679 110.463 108.800 -0.027 0.000 2.192 3039 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.193 3039 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.193 3039 G C 0.038 174.923 174.900 -0.025 0.000 0.999 3039 G CA -0.147 44.958 45.100 0.007 0.000 0.659 3039 G HN 0.928 nan 8.290 nan 0.000 0.503 3040 S N 2.167 117.809 115.700 -0.096 0.000 2.545 3040 S HA 0.498 4.967 4.470 -0.000 0.000 0.275 3040 S C 0.003 174.465 174.600 -0.229 0.000 1.299 3040 S CA -0.336 57.775 58.200 -0.149 0.000 1.048 3040 S CB 1.930 65.063 63.200 -0.111 0.000 0.938 3040 S HN 0.367 nan 8.310 nan 0.000 0.496 3041 P HA -0.035 nan 4.420 nan 0.000 0.212 3041 P C 0.122 177.227 177.300 -0.324 0.000 1.180 3041 P CA 0.781 63.477 63.100 -0.673 0.000 0.906 3041 P CB -0.107 31.080 31.700 -0.855 0.000 0.782 3042 V N 1.625 121.367 119.914 -0.287 0.000 2.655 3042 V HA 0.052 4.172 4.120 -0.000 0.000 0.300 3042 V C 1.160 177.060 176.094 -0.324 0.000 1.044 3042 V CA -0.062 62.049 62.300 -0.314 0.000 1.095 3042 V CB 0.313 31.820 31.823 -0.526 0.000 0.952 3042 V HN 0.278 nan 8.190 nan 0.000 0.485 3043 S N 3.916 119.451 115.700 -0.276 0.000 2.549 3043 S HA 0.331 4.801 4.470 -0.000 0.000 0.283 3043 S C 1.327 175.658 174.600 -0.448 0.000 1.320 3043 S CA -0.045 57.989 58.200 -0.277 0.000 1.058 3043 S CB 1.153 64.236 63.200 -0.196 0.000 0.882 3043 S HN 1.006 nan 8.310 nan 0.000 0.498 3044 A N 4.784 127.292 122.820 -0.521 0.000 1.859 3044 A HA -0.108 4.211 4.320 -0.000 0.000 0.217 3044 A C 2.573 179.656 177.584 -0.836 0.000 1.198 3044 A CA 2.490 53.976 52.037 -0.919 0.000 0.629 3044 A CB -1.842 16.714 19.000 -0.739 0.000 0.830 3044 A HN 1.525 nan 8.150 nan 0.000 0.446 3045 S N -1.005 114.402 115.700 -0.489 0.000 2.380 3045 S HA -0.240 4.230 4.470 -0.000 0.000 0.229 3045 S C 1.858 176.294 174.600 -0.272 0.000 1.043 3045 S CA 2.392 60.396 58.200 -0.327 0.000 1.038 3045 S CB -1.454 61.634 63.200 -0.186 0.000 0.872 3045 S HN 0.519 nan 8.310 nan 0.000 0.456 3046 T N 2.482 116.884 114.554 -0.254 0.000 2.821 3046 T HA 0.142 4.492 4.350 -0.000 0.000 0.267 3046 T C 1.722 176.338 174.700 -0.140 0.000 1.046 3046 T CA 1.412 63.417 62.100 -0.158 0.000 1.139 3046 T CB -0.491 68.294 68.868 -0.138 0.000 0.871 3046 T HN 0.343 nan 8.240 nan 0.000 0.454 3047 L N 0.699 121.739 121.223 -0.305 0.000 2.017 3047 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 3047 L C 3.013 179.897 176.870 0.024 0.000 1.073 3047 L CA 1.362 56.101 54.840 -0.167 0.000 0.745 3047 L CB -0.653 41.096 42.059 -0.516 0.000 0.894 3047 L HN 0.223 nan 8.230 nan 0.000 0.432 3048 A N 0.004 122.686 122.820 -0.229 0.000 1.877 3048 A HA -0.278 4.042 4.320 -0.000 0.000 0.216 3048 A C 2.342 179.913 177.584 -0.022 0.000 1.186 3048 A CA 1.960 53.935 52.037 -0.105 0.000 0.620 3048 A CB -0.588 18.285 19.000 -0.211 0.000 0.822 3048 A HN 0.283 nan 8.150 nan 0.000 0.443 3049 R N -0.138 120.358 120.500 -0.007 0.000 2.133 3049 R HA -0.149 4.190 4.340 -0.000 0.000 0.247 3049 R C 1.962 178.398 176.300 0.226 0.000 1.151 3049 R CA 1.717 57.872 56.100 0.092 0.000 0.971 3049 R CB -0.565 29.766 30.300 0.052 0.000 0.866 3049 R HN 0.456 nan 8.270 nan 0.000 0.447 3050 A N -1.246 121.687 122.820 0.188 0.000 2.239 3050 A HA 0.205 4.524 4.320 -0.000 0.000 0.209 3050 A C 1.491 179.098 177.584 0.040 0.000 1.171 3050 A CA 0.943 53.115 52.037 0.226 0.000 0.768 3050 A CB -0.500 18.692 19.000 0.319 0.000 0.790 3050 A HN 0.583 nan 8.150 nan 0.000 0.478 3051 G N -2.245 106.489 108.800 -0.110 0.000 2.175 3051 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.244 3051 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.244 3051 G C 0.104 174.931 174.900 -0.121 0.000 0.982 3051 G CA 0.082 44.953 45.100 -0.381 0.000 0.641 3051 G HN 0.378 nan 8.290 nan 0.000 0.527 3052 F N 0.154 120.165 119.950 0.102 0.000 2.444 3052 F HA 0.675 5.202 4.527 -0.000 0.000 0.331 3052 F C 0.752 176.597 175.800 0.074 0.000 1.167 3052 F CA -0.571 57.493 58.000 0.108 0.000 1.262 3052 F CB 0.939 40.034 39.000 0.157 0.000 1.196 3052 F HN 0.024 nan 8.300 nan 0.000 0.583 3053 L N 3.165 124.517 121.223 0.214 0.000 2.431 3053 L HA 0.320 4.660 4.340 -0.000 0.000 0.266 3053 L C -1.486 175.257 176.870 -0.211 0.000 0.978 3053 L CA -0.824 53.929 54.840 -0.145 0.000 0.822 3053 L CB 1.878 43.716 42.059 -0.369 0.000 1.310 3053 L HN 0.638 nan 8.230 nan 0.000 0.409 3054 Y N 3.207 123.020 120.300 -0.811 0.000 2.393 3054 Y HA 0.040 4.589 4.550 -0.001 0.000 0.338 3054 Y C 1.450 177.160 175.900 -0.316 0.000 1.029 3054 Y CA 0.036 57.720 58.100 -0.694 0.000 1.239 3054 Y CB 1.417 39.232 38.460 -1.075 0.000 1.170 3054 Y HN 0.871 nan 8.280 nan 0.000 0.515 3055 T N 1.250 115.817 114.554 0.023 0.000 2.668 3055 T HA 0.087 4.437 4.350 -0.000 0.000 0.262 3055 T C 1.357 175.797 174.700 -0.433 0.000 1.045 3055 T CA 1.404 63.422 62.100 -0.138 0.000 1.152 3055 T CB -0.249 68.635 68.868 0.027 0.000 0.864 3055 T HN 0.997 nan 8.240 nan 0.000 0.419 3056 G N 0.367 108.743 108.800 -0.706 0.000 2.977 3056 G HA2 -0.072 3.887 3.960 -0.000 0.000 0.211 3056 G HA3 -0.072 3.887 3.960 -0.000 0.000 0.211 3056 G C -0.150 174.625 174.900 -0.209 0.000 0.994 3056 G CA 0.075 44.752 45.100 -0.706 0.000 0.795 3056 G HN 0.784 nan 8.290 nan 0.000 0.518 3057 E N 0.847 121.054 120.200 0.012 0.000 2.133 3057 E HA 0.501 4.851 4.350 -0.000 0.000 0.274 3057 E C 1.267 177.967 176.600 0.166 0.000 0.930 3057 E CA 0.268 56.715 56.400 0.078 0.000 0.770 3057 E CB 0.845 30.569 29.700 0.040 0.000 1.104 3057 E HN 1.193 nan 8.360 nan 0.000 0.403 3058 G N 4.989 113.854 108.800 0.107 0.000 2.611 3058 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.301 3058 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.301 3058 G C 0.186 175.087 174.900 0.002 0.000 1.233 3058 G CA 0.597 45.723 45.100 0.042 0.000 0.993 3058 G HN 0.801 nan 8.290 nan 0.000 0.553 3059 D N 0.017 120.404 120.400 -0.022 0.000 2.772 3059 D HA 0.342 4.982 4.640 -0.000 0.000 0.272 3059 D C 0.413 176.832 176.300 0.199 0.000 1.314 3059 D CA 0.354 54.313 54.000 -0.068 0.000 0.835 3059 D CB -0.307 40.482 40.800 -0.018 0.000 1.080 3059 D HN 0.386 nan 8.370 nan 0.000 0.482 3060 T N 0.548 115.229 114.554 0.211 0.000 2.817 3060 T HA 0.478 4.828 4.350 -0.000 0.000 0.293 3060 T C 0.417 175.270 174.700 0.255 0.000 0.964 3060 T CA -0.466 61.760 62.100 0.210 0.000 1.085 3060 T CB 1.687 70.644 68.868 0.148 0.000 0.921 3060 T HN 0.215 nan 8.240 nan 0.000 0.502 3061 V N 1.552 121.576 119.914 0.184 0.000 3.102 3061 V HA 0.798 4.917 4.120 -0.000 0.000 0.312 3061 V C -0.616 175.600 176.094 0.203 0.000 1.135 3061 V CA -1.367 61.026 62.300 0.154 0.000 1.022 3061 V CB 2.243 34.080 31.823 0.024 0.000 1.056 3061 V HN 0.777 nan 8.190 nan 0.000 0.436 3062 R N 0.624 121.298 120.500 0.289 0.000 2.574 3062 R HA 0.556 4.895 4.340 -0.000 0.000 0.288 3062 R C -0.905 175.536 176.300 0.235 0.000 1.004 3062 R CA -0.442 55.818 56.100 0.266 0.000 0.895 3062 R CB 1.758 32.149 30.300 0.152 0.000 1.191 3062 R HN 1.153 nan 8.270 nan 0.000 0.444 3063 c N 5.882 124.525 118.600 0.073 0.000 2.633 3063 c HA 0.087 4.657 4.570 -0.000 0.000 0.415 3063 c C 1.963 175.906 174.090 -0.244 0.000 1.393 3063 c CA -0.376 55.848 56.329 -0.175 0.000 1.700 3063 c CB -1.192 41.224 42.510 -0.157 0.000 2.541 3063 c HN 0.915 nan 8.230 nan 0.000 0.603 3064 F N 4.319 124.093 119.950 -0.294 0.000 2.408 3064 F HA 0.065 4.592 4.527 -0.001 0.000 0.300 3064 F C 1.933 177.493 175.800 -0.399 0.000 1.090 3064 F CA 1.278 59.102 58.000 -0.292 0.000 1.427 3064 F CB -0.678 38.196 39.000 -0.211 0.000 1.070 3064 F HN 0.599 nan 8.300 nan 0.000 0.549 3065 S N 0.543 115.543 115.700 -1.166 0.000 2.346 3065 S HA -0.120 4.349 4.470 -0.000 0.000 0.204 3065 S C 2.058 176.402 174.600 -0.426 0.000 1.008 3065 S CA 0.697 58.389 58.200 -0.847 0.000 0.925 3065 S CB -0.924 61.712 63.200 -0.940 0.000 0.903 3065 S HN 0.631 nan 8.310 nan 0.000 0.537 3066 C N 1.072 120.214 119.300 -0.264 0.000 2.576 3066 C HA 0.468 4.928 4.460 -0.000 0.000 0.267 3066 C C 1.024 176.096 174.990 0.137 0.000 1.364 3066 C CA 0.251 59.271 59.018 0.004 0.000 1.723 3066 C CB -2.606 25.138 27.740 0.008 0.000 1.778 3066 C HN 0.805 nan 8.230 nan 0.000 0.572 3067 H N -0.318 118.740 119.070 -0.020 0.000 2.932 3067 H HA -0.170 4.385 4.556 -0.001 0.000 0.290 3067 H C 0.824 176.172 175.328 0.033 0.000 1.108 3067 H CA 0.975 57.040 56.048 0.027 0.000 1.172 3067 H CB -1.935 27.850 29.762 0.039 0.000 1.325 3067 H HN 0.918 nan 8.280 nan 0.000 0.354 3068 A N 0.248 123.125 122.820 0.094 0.000 2.407 3068 A HA 0.707 5.026 4.320 -0.000 0.000 0.248 3068 A C 0.810 178.444 177.584 0.084 0.000 1.082 3068 A CA 0.141 52.220 52.037 0.069 0.000 0.785 3068 A CB 0.494 19.514 19.000 0.034 0.000 1.020 3068 A HN 0.690 nan 8.150 nan 0.000 0.489 3069 A N 1.260 124.122 122.820 0.069 0.000 2.337 3069 A HA 0.726 5.046 4.320 -0.000 0.000 0.331 3069 A C -0.695 176.895 177.584 0.010 0.000 1.137 3069 A CA -0.500 51.582 52.037 0.076 0.000 0.807 3069 A CB 1.248 20.286 19.000 0.063 0.000 1.250 3069 A HN 1.256 nan 8.150 nan 0.000 0.468 3070 V N 2.624 122.521 119.914 -0.030 0.000 2.733 3070 V HA 0.534 4.654 4.120 -0.000 0.000 0.306 3070 V C -1.096 174.878 176.094 -0.199 0.000 1.084 3070 V CA -0.563 61.609 62.300 -0.214 0.000 0.905 3070 V CB 1.838 33.425 31.823 -0.393 0.000 1.010 3070 V HN 1.162 nan 8.190 nan 0.000 0.424 3071 D N 3.011 123.213 120.400 -0.330 0.000 2.958 3071 D HA 0.413 5.052 4.640 -0.000 0.000 0.306 3071 D C -0.066 175.986 176.300 -0.415 0.000 1.226 3071 D CA -1.019 52.851 54.000 -0.217 0.000 1.032 3071 D CB 0.886 41.657 40.800 -0.048 0.000 1.400 3071 D HN 0.356 nan 8.370 nan 0.000 0.587 3072 R N -0.922 119.484 120.500 -0.157 0.000 3.251 3072 R HA -0.187 4.153 4.340 -0.000 0.000 0.249 3072 R C -0.853 175.342 176.300 -0.175 0.000 0.949 3072 R CA 0.267 56.291 56.100 -0.127 0.000 0.645 3072 R CB -1.917 28.304 30.300 -0.132 0.000 1.065 3072 R HN 0.361 nan 8.270 nan 0.000 0.452 3073 W N 0.817 122.072 121.300 -0.075 0.000 2.126 3073 W HA 0.193 4.853 4.660 -0.001 0.000 0.346 3073 W C 1.068 177.542 176.519 -0.075 0.000 1.279 3073 W CA 0.079 57.375 57.345 -0.082 0.000 1.259 3073 W CB 0.422 29.823 29.460 -0.099 0.000 1.133 3073 W HN 0.190 nan 8.180 nan 0.000 0.592 3074 Q N 0.680 120.578 119.800 0.164 0.000 2.456 3074 Q HA 0.290 4.630 4.340 -0.000 0.000 0.283 3074 Q C -1.487 174.569 176.000 0.093 0.000 1.084 3074 Q CA -1.492 54.380 55.803 0.116 0.000 0.801 3074 Q CB 1.754 30.555 28.738 0.105 0.000 1.434 3074 Q HN 0.289 nan 8.270 nan 0.000 0.419 3075 Y N 0.374 120.721 120.300 0.078 0.000 2.712 3075 Y HA 0.193 4.742 4.550 -0.001 0.000 0.333 3075 Y C 1.567 177.505 175.900 0.064 0.000 1.225 3075 Y CA 2.207 60.345 58.100 0.064 0.000 1.499 3075 Y CB 0.399 38.883 38.460 0.039 0.000 1.288 3075 Y HN 0.986 nan 8.280 nan 0.000 0.575 3076 G N 1.565 110.466 108.800 0.169 0.000 2.175 3076 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.244 3076 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.244 3076 G C -0.261 174.705 174.900 0.110 0.000 0.982 3076 G CA -0.171 45.005 45.100 0.126 0.000 0.641 3076 G HN 0.558 nan 8.290 nan 0.000 0.527 3077 D N 0.402 120.880 120.400 0.130 0.000 2.339 3077 D HA 0.533 5.173 4.640 -0.000 0.000 0.245 3077 D C 0.357 176.765 176.300 0.179 0.000 1.115 3077 D CA 0.638 54.743 54.000 0.176 0.000 0.917 3077 D CB 1.541 42.520 40.800 0.297 0.000 1.192 3077 D HN 0.176 nan 8.370 nan 0.000 0.428 3078 S N 0.584 116.403 115.700 0.198 0.000 2.433 3078 S HA 0.524 4.994 4.470 -0.000 0.000 0.310 3078 S C 0.896 175.678 174.600 0.303 0.000 1.097 3078 S CA -0.414 57.897 58.200 0.185 0.000 1.103 3078 S CB 1.217 64.499 63.200 0.135 0.000 0.992 3078 S HN 0.414 nan 8.310 nan 0.000 0.469 3079 A N 5.064 128.053 122.820 0.282 0.000 1.849 3079 A HA -0.074 4.245 4.320 -0.000 0.000 0.217 3079 A C 2.208 180.107 177.584 0.525 0.000 1.202 3079 A CA 2.122 54.419 52.037 0.433 0.000 0.629 3079 A CB -1.398 17.753 19.000 0.252 0.000 0.834 3079 A HN 1.144 nan 8.150 nan 0.000 0.447 3080 V N 0.076 120.184 119.914 0.323 0.000 2.490 3080 V HA -0.115 4.005 4.120 -0.000 0.000 0.250 3080 V C 2.360 178.591 176.094 0.228 0.000 1.061 3080 V CA 2.477 64.922 62.300 0.242 0.000 1.064 3080 V CB -1.032 30.857 31.823 0.109 0.000 0.670 3080 V HN 0.630 nan 8.190 nan 0.000 0.461 3081 G N 0.031 108.954 108.800 0.205 0.000 2.484 3081 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.215 3081 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.215 3081 G C 1.600 176.603 174.900 0.173 0.000 1.219 3081 G CA 0.687 45.880 45.100 0.155 0.000 0.791 3081 G HN 0.413 nan 8.290 nan 0.000 0.550 3082 R N -0.068 120.549 120.500 0.194 0.000 2.127 3082 R HA -0.103 4.237 4.340 -0.000 0.000 0.238 3082 R C 2.124 178.541 176.300 0.194 0.000 1.134 3082 R CA 1.593 57.752 56.100 0.098 0.000 0.975 3082 R CB -1.344 28.904 30.300 -0.087 0.000 0.865 3082 R HN 0.728 nan 8.270 nan 0.000 0.447 3083 H N 0.612 119.846 119.070 0.272 0.000 2.321 3083 H HA -0.010 4.545 4.556 -0.000 0.000 0.300 3083 H C 2.179 177.577 175.328 0.115 0.000 1.087 3083 H CA 1.584 57.809 56.048 0.295 0.000 1.319 3083 H CB 0.236 30.168 29.762 0.284 0.000 1.379 3083 H HN 0.059 nan 8.280 nan 0.000 0.501 3084 R N 0.328 120.982 120.500 0.257 0.000 2.105 3084 R HA -0.148 4.192 4.340 -0.000 0.000 0.239 3084 R C 2.430 178.789 176.300 0.099 0.000 1.135 3084 R CA 1.601 57.771 56.100 0.116 0.000 0.967 3084 R CB -0.077 30.256 30.300 0.056 0.000 0.861 3084 R HN 0.311 nan 8.270 nan 0.000 0.442 3085 K N 0.640 121.097 120.400 0.094 0.000 2.001 3085 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 3085 K C 1.919 178.544 176.600 0.042 0.000 1.048 3085 K CA 1.397 57.715 56.287 0.050 0.000 0.932 3085 K CB 0.039 32.556 32.500 0.028 0.000 0.715 3085 K HN -0.045 nan 8.250 nan 0.000 0.437 3086 V N 0.258 120.201 119.914 0.048 0.000 2.223 3086 V HA -0.156 3.964 4.120 -0.000 0.000 0.244 3086 V C 1.455 177.576 176.094 0.045 0.000 1.045 3086 V CA 1.839 64.152 62.300 0.022 0.000 1.000 3086 V CB -0.398 31.422 31.823 -0.006 0.000 0.635 3086 V HN 0.395 nan 8.190 nan 0.000 0.445 3087 S N 2.160 117.919 115.700 0.099 0.000 2.475 3087 S HA 0.320 4.790 4.470 -0.000 0.000 0.249 3087 S C -1.619 173.033 174.600 0.087 0.000 1.298 3087 S CA -1.401 56.855 58.200 0.092 0.000 1.125 3087 S CB 0.968 64.237 63.200 0.115 0.000 1.054 3087 S HN 0.373 nan 8.310 nan 0.000 0.484 3088 P HA 0.080 nan 4.420 nan 0.000 0.274 3088 P C -0.223 177.063 177.300 -0.025 0.000 1.370 3088 P CA 0.427 63.535 63.100 0.013 0.000 0.760 3088 P CB -0.184 31.522 31.700 0.010 0.000 1.308 3089 N N -1.816 116.862 118.700 -0.038 0.000 1.986 3089 N HA -0.007 4.733 4.740 -0.000 0.000 0.227 3089 N C 0.099 175.519 175.510 -0.151 0.000 1.387 3089 N CA -0.170 52.819 53.050 -0.101 0.000 0.810 3089 N CB -0.342 38.097 38.487 -0.080 0.000 1.140 3089 N HN 0.134 nan 8.380 nan 0.000 0.504 3090 c N 4.379 122.915 118.600 -0.106 0.000 3.333 3090 c HA 0.098 4.668 4.570 -0.000 0.000 0.442 3090 c C 1.861 175.810 174.090 -0.236 0.000 1.075 3090 c CA -0.208 56.038 56.329 -0.138 0.000 1.098 3090 c CB -1.591 40.921 42.510 0.004 0.000 1.594 3090 c HN 0.211 nan 8.230 nan 0.000 0.595 3091 R N 1.627 121.956 120.500 -0.285 0.000 2.459 3091 R HA -0.324 4.016 4.340 -0.000 0.000 0.216 3091 R C 1.362 177.556 176.300 -0.175 0.000 0.939 3091 R CA 2.587 58.456 56.100 -0.384 0.000 0.742 3091 R CB -2.027 28.162 30.300 -0.185 0.000 0.901 3091 R HN 0.783 nan 8.270 nan 0.000 0.382 3092 F N 1.097 120.836 119.950 -0.351 0.000 2.063 3092 F HA -0.249 4.277 4.527 -0.000 0.000 0.298 3092 F C 2.381 178.038 175.800 -0.239 0.000 1.105 3092 F CA 1.871 59.648 58.000 -0.371 0.000 1.215 3092 F CB -0.324 38.286 39.000 -0.651 0.000 0.972 3092 F HN 0.015 nan 8.300 nan 0.000 0.483 3093 I N 0.531 120.927 120.570 -0.289 0.000 2.567 3093 I HA -0.275 3.894 4.170 -0.000 0.000 0.257 3093 I C 1.282 177.260 176.117 -0.233 0.000 1.184 3093 I CA 1.333 62.438 61.300 -0.325 0.000 1.451 3093 I CB -1.230 36.550 38.000 -0.366 0.000 1.089 3093 I HN 0.310 nan 8.210 nan 0.000 0.441 3094 N N 0.487 119.063 118.700 -0.206 0.000 2.230 3094 N HA 0.109 4.849 4.740 -0.000 0.000 0.202 3094 N C 1.393 176.940 175.510 0.062 0.000 1.119 3094 N CA 0.828 53.812 53.050 -0.110 0.000 0.851 3094 N CB 0.903 39.254 38.487 -0.228 0.000 0.990 3094 N HN 0.396 nan 8.380 nan 0.000 0.497 3095 G N 0.941 109.749 108.800 0.013 0.000 2.162 3095 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 3095 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 3095 G C 0.451 175.543 174.900 0.319 0.000 0.976 3095 G CA -0.251 44.910 45.100 0.101 0.000 0.655 3095 G HN 0.480 nan 8.290 nan 0.000 0.533 3096 F N -0.441 119.565 119.950 0.093 0.000 2.772 3096 F HA 0.338 4.865 4.527 -0.000 0.000 0.302 3096 F C 0.554 176.442 175.800 0.145 0.000 1.225 3096 F CA -0.129 57.937 58.000 0.109 0.000 1.429 3096 F CB 0.167 39.245 39.000 0.130 0.000 1.104 3096 F HN 0.208 nan 8.300 nan 0.000 0.550 3097 Y N 0.709 121.121 120.300 0.187 0.000 2.373 3097 Y HA 0.417 4.967 4.550 -0.000 0.000 0.327 3097 Y C -0.353 175.603 175.900 0.093 0.000 1.036 3097 Y CA -0.942 57.270 58.100 0.186 0.000 1.265 3097 Y CB 0.766 39.439 38.460 0.355 0.000 1.108 3097 Y HN -0.199 nan 8.280 nan 0.000 0.471 3098 L N 0.000 121.324 121.223 0.169 0.000 2.949 3098 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 3098 L CA 0.000 54.902 54.840 0.103 0.000 0.813 3098 L CB 0.000 42.088 42.059 0.048 0.000 0.961 3098 L HN 0.000 nan 8.230 nan 0.000 0.502