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 1sru_1_C DATA FIRST_RESID 3001 DATA SEQUENCE ASRGVNKVIL VGNLGQDPEV RYXXXXXAVA NITLATSESW XXXXXXXXXE DATA SEQUENCE QTEWHRVVLF GKLAEVASEY LRKGSQVYIE GQLRTRKWTD QSXXDRYTTE DATA SEQUENCE VVVNVGGTMQ ML 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3001 A C 0.000 177.581 177.584 -0.004 0.000 1.274 3001 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 3001 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 3002 S N 0.594 116.292 115.700 -0.003 0.000 2.646 3002 S HA 0.730 5.200 4.470 0.000 0.000 0.192 3002 S C 1.384 175.984 174.600 -0.001 0.000 1.218 3002 S CA 1.271 59.470 58.200 -0.002 0.000 1.545 3002 S CB -0.285 62.914 63.200 -0.001 0.000 0.737 3002 S HN 2.298 nan 8.310 nan 0.000 0.467 3003 R N -0.342 120.157 120.500 -0.000 0.000 2.533 3003 R HA 0.360 4.700 4.340 0.000 0.000 0.280 3003 R C 1.611 177.911 176.300 0.001 0.000 0.989 3003 R CA 1.212 57.312 56.100 0.000 0.000 0.864 3003 R CB -2.430 27.870 30.300 0.001 0.000 2.274 3003 R HN 2.813 nan 8.270 nan 0.000 0.522 3004 G N -1.399 107.401 108.800 0.001 0.000 2.716 3004 G HA2 0.272 4.232 3.960 0.000 0.000 0.686 3004 G HA3 0.272 4.232 3.960 0.000 0.000 0.686 3004 G C -0.222 174.678 174.900 0.001 0.000 1.337 3004 G CA -0.232 44.869 45.100 0.001 0.000 0.829 3004 G HN 1.929 nan 8.290 nan 0.000 0.599 3005 V N 2.188 122.103 119.914 0.002 0.000 2.409 3005 V HA 0.573 4.694 4.120 0.000 0.000 0.291 3005 V C 0.032 176.127 176.094 0.003 0.000 1.020 3005 V CA -0.982 61.320 62.300 0.002 0.000 0.848 3005 V CB 1.794 33.618 31.823 0.003 0.000 0.990 3005 V HN 0.894 nan 8.190 nan 0.000 0.430 3006 N N 4.865 123.567 118.700 0.003 0.000 2.511 3006 N HA 0.422 5.162 4.740 0.000 0.000 0.249 3006 N C -0.953 174.558 175.510 0.003 0.000 0.971 3006 N CA -0.354 52.698 53.050 0.004 0.000 0.938 3006 N CB 1.154 39.644 38.487 0.005 0.000 1.131 3006 N HN 0.794 nan 8.380 nan 0.000 0.505 3007 K N 2.701 123.102 120.400 0.002 0.000 2.565 3007 K HA 0.439 4.759 4.320 0.000 0.000 0.251 3007 K C -2.101 174.494 176.600 -0.009 0.000 0.956 3007 K CA -0.717 55.568 56.287 -0.002 0.000 0.809 3007 K CB 1.784 34.285 32.500 0.003 0.000 1.267 3007 K HN 0.175 nan 8.250 nan 0.000 0.438 3008 V N 6.240 126.140 119.914 -0.024 0.000 2.588 3008 V HA 0.602 4.722 4.120 0.000 0.000 0.304 3008 V C -1.249 174.794 176.094 -0.085 0.000 1.042 3008 V CA -0.713 61.559 62.300 -0.046 0.000 0.877 3008 V CB 1.566 33.362 31.823 -0.045 0.000 0.996 3008 V HN 0.768 nan 8.190 nan 0.000 0.425 3009 I N 7.041 127.554 120.570 -0.094 0.000 2.433 3009 I HA 0.575 4.745 4.170 0.000 0.000 0.292 3009 I C -0.790 175.208 176.117 -0.198 0.000 1.001 3009 I CA -0.439 60.774 61.300 -0.144 0.000 1.119 3009 I CB 1.790 39.786 38.000 -0.006 0.000 1.289 3009 I HN 0.440 nan 8.210 nan 0.000 0.438 3010 L N 6.458 127.481 121.223 -0.332 0.000 2.434 3010 L HA 0.730 5.070 4.340 0.000 0.000 0.260 3010 L C -1.265 175.447 176.870 -0.264 0.000 0.983 3010 L CA -0.961 53.705 54.840 -0.290 0.000 0.820 3010 L CB 2.475 44.330 42.059 -0.340 0.000 1.361 3010 L HN 0.178 nan 8.230 nan 0.000 0.410 3011 V N 0.894 120.727 119.914 -0.136 0.000 2.668 3011 V HA 0.971 5.091 4.120 0.000 0.000 0.304 3011 V C 0.037 176.092 176.094 -0.064 0.000 1.071 3011 V CA -0.174 62.104 62.300 -0.037 0.000 0.894 3011 V CB 1.608 33.467 31.823 0.060 0.000 1.008 3011 V HN 1.026 nan 8.190 nan 0.000 0.425 3012 G N 3.843 112.613 108.800 -0.051 0.000 2.325 3012 G HA2 0.421 4.381 3.960 0.000 0.000 0.295 3012 G HA3 0.421 4.381 3.960 0.000 0.000 0.295 3012 G C -2.116 172.758 174.900 -0.043 0.000 1.274 3012 G CA -0.725 44.337 45.100 -0.062 0.000 0.857 3012 G HN 0.541 nan 8.290 nan 0.000 0.499 3013 N N -0.404 118.260 118.700 -0.060 0.000 2.269 3013 N HA 0.635 5.375 4.740 0.000 0.000 0.304 3013 N C -0.179 175.331 175.510 0.001 0.000 1.072 3013 N CA -0.659 52.376 53.050 -0.025 0.000 0.802 3013 N CB 1.989 40.463 38.487 -0.022 0.000 1.348 3013 N HN 0.516 nan 8.380 nan 0.000 0.484 3014 L N 0.516 121.770 121.223 0.051 0.000 2.456 3014 L HA 0.241 4.581 4.340 0.000 0.000 0.272 3014 L C 1.737 178.724 176.870 0.195 0.000 1.189 3014 L CA -0.049 54.857 54.840 0.111 0.000 0.846 3014 L CB 0.441 42.549 42.059 0.082 0.000 1.111 3014 L HN 0.777 nan 8.230 nan 0.000 0.475 3015 G N 2.090 111.096 108.800 0.343 0.000 2.408 3015 G HA2 0.019 3.979 3.960 0.000 0.000 0.213 3015 G HA3 0.019 3.979 3.960 0.000 0.000 0.213 3015 G C 0.491 175.499 174.900 0.180 0.000 1.177 3015 G CA 0.184 45.550 45.100 0.444 0.000 0.802 3015 G HN 0.623 nan 8.290 nan 0.000 0.533 3016 Q N -0.889 118.980 119.800 0.116 0.000 2.528 3016 Q HA 0.478 4.818 4.340 0.000 0.000 0.289 3016 Q C -0.738 175.290 176.000 0.046 0.000 1.091 3016 Q CA -0.399 55.436 55.803 0.054 0.000 0.797 3016 Q CB 1.385 30.130 28.738 0.013 0.000 1.466 3016 Q HN 0.275 nan 8.270 nan 0.000 0.436 3017 D N 1.334 121.750 120.400 0.027 0.000 2.364 3017 D HA 0.153 4.793 4.640 0.000 0.000 0.236 3017 D C -2.212 174.092 176.300 0.008 0.000 1.221 3017 D CA -0.919 53.092 54.000 0.017 0.000 0.891 3017 D CB -0.486 40.318 40.800 0.007 0.000 1.190 3017 D HN 0.185 nan 8.370 nan 0.000 0.449 3018 P HA 0.444 nan 4.420 nan 0.000 0.266 3018 P C -0.454 176.827 177.300 -0.031 0.000 1.215 3018 P CA 0.289 63.378 63.100 -0.018 0.000 0.763 3018 P CB 0.072 31.759 31.700 -0.022 0.000 0.806 3019 E N 3.583 123.759 120.200 -0.040 0.000 1.924 3019 E HA 0.272 4.622 4.350 0.000 0.000 0.261 3019 E C -0.396 176.160 176.600 -0.075 0.000 1.088 3019 E CA -0.669 55.704 56.400 -0.045 0.000 0.909 3019 E CB 0.238 29.913 29.700 -0.041 0.000 1.112 3019 E HN 0.392 nan 8.360 nan 0.000 0.425 3020 V N 4.034 123.899 119.914 -0.081 0.000 2.385 3020 V HA 0.572 4.692 4.120 0.000 0.000 0.269 3020 V C 0.127 176.148 176.094 -0.122 0.000 1.043 3020 V CA -0.215 61.994 62.300 -0.153 0.000 0.906 3020 V CB 0.569 32.287 31.823 -0.175 0.000 0.995 3020 V HN 0.892 nan 8.190 nan 0.000 0.467 3021 R N 5.626 126.039 120.500 -0.145 0.000 3.112 3021 R HA 0.766 5.106 4.340 0.000 0.000 0.227 3021 R C -1.261 174.991 176.300 -0.081 0.000 1.519 3021 R CA -0.801 55.334 56.100 0.058 0.000 1.051 3021 R CB 0.850 31.187 30.300 0.062 0.000 1.652 3021 R HN 0.504 nan 8.270 nan 0.000 0.517 3029 V N 0.049 119.761 119.914 -0.336 0.000 2.739 3029 V HA 0.677 4.797 4.120 0.000 0.000 0.293 3029 V C 0.004 175.884 176.094 -0.357 0.000 1.199 3029 V CA -0.187 61.862 62.300 -0.419 0.000 0.931 3029 V CB 1.399 32.970 31.823 -0.419 0.000 1.052 3029 V HN 1.471 nan 8.190 nan 0.000 0.441 3030 A N 4.029 126.655 122.820 -0.324 0.000 2.317 3030 A HA 0.894 5.214 4.320 0.000 0.000 0.327 3030 A C -0.445 177.018 177.584 -0.202 0.000 1.178 3030 A CA -0.612 51.294 52.037 -0.219 0.000 0.817 3030 A CB 0.870 19.779 19.000 -0.151 0.000 1.189 3030 A HN 0.706 nan 8.150 nan 0.000 0.489 3031 N N 1.767 120.380 118.700 -0.146 0.000 2.417 3031 N HA 0.572 5.312 4.740 0.000 0.000 0.274 3031 N C -0.873 174.603 175.510 -0.058 0.000 0.987 3031 N CA -0.127 52.856 53.050 -0.112 0.000 0.912 3031 N CB 1.601 40.024 38.487 -0.107 0.000 1.177 3031 N HN 0.722 nan 8.380 nan 0.000 0.490 3032 I N -2.014 118.537 120.570 -0.031 0.000 2.545 3032 I HA 0.726 4.896 4.170 0.000 0.000 0.292 3032 I C 0.048 176.199 176.117 0.057 0.000 1.040 3032 I CA -0.948 60.359 61.300 0.012 0.000 1.068 3032 I CB 1.836 39.841 38.000 0.008 0.000 1.251 3032 I HN 0.286 nan 8.210 nan 0.000 0.424 3033 T N 6.405 121.024 114.554 0.107 0.000 2.786 3033 T HA 0.751 5.101 4.350 0.000 0.000 0.283 3033 T C -0.356 174.508 174.700 0.273 0.000 0.992 3033 T CA -0.619 61.602 62.100 0.202 0.000 0.954 3033 T CB 0.719 69.708 68.868 0.202 0.000 0.934 3033 T HN 0.610 nan 8.240 nan 0.000 0.440 3034 L N 1.403 122.768 121.223 0.237 0.000 2.335 3034 L HA 0.962 5.302 4.340 0.000 0.000 0.268 3034 L C 0.319 177.122 176.870 -0.111 0.000 1.016 3034 L CA -1.465 53.435 54.840 0.100 0.000 0.805 3034 L CB 1.810 43.894 42.059 0.041 0.000 1.311 3034 L HN 0.753 nan 8.230 nan 0.000 0.456 3035 A N 0.102 122.724 122.820 -0.331 0.000 2.422 3035 A HA 0.761 5.081 4.320 0.000 0.000 0.302 3035 A C -0.721 176.673 177.584 -0.317 0.000 1.041 3035 A CA -0.414 51.200 52.037 -0.704 0.000 0.708 3035 A CB 1.707 20.042 19.000 -1.109 0.000 1.257 3035 A HN 0.672 nan 8.150 nan 0.000 0.414 3036 T N -0.430 113.971 114.554 -0.256 0.000 3.050 3036 T HA 0.656 5.006 4.350 0.000 0.000 0.310 3036 T C -0.229 174.414 174.700 -0.096 0.000 0.978 3036 T CA -0.380 61.655 62.100 -0.108 0.000 1.013 3036 T CB 0.806 69.673 68.868 -0.001 0.000 1.000 3036 T HN 0.568 nan 8.240 nan 0.000 0.447 3037 S N 2.593 118.247 115.700 -0.075 0.000 2.672 3037 S HA 0.707 5.177 4.470 0.000 0.000 0.276 3037 S C -0.304 174.309 174.600 0.021 0.000 1.207 3037 S CA -0.941 57.242 58.200 -0.030 0.000 1.002 3037 S CB 1.384 64.569 63.200 -0.026 0.000 0.998 3037 S HN 0.941 nan 8.310 nan 0.000 0.542 3038 E N -0.110 120.132 120.200 0.070 0.000 2.335 3038 E HA 0.498 4.848 4.350 0.000 0.000 0.280 3038 E C -1.786 174.937 176.600 0.204 0.000 0.918 3038 E CA -0.322 56.151 56.400 0.122 0.000 0.765 3038 E CB 1.735 31.510 29.700 0.126 0.000 1.218 3038 E HN 0.470 nan 8.360 nan 0.000 0.425 3039 S N 3.531 119.365 115.700 0.224 0.000 2.548 3039 S HA 0.838 5.308 4.470 0.000 0.000 0.286 3039 S C -1.630 173.168 174.600 0.330 0.000 1.098 3039 S CA -0.619 57.706 58.200 0.207 0.000 0.930 3039 S CB 0.747 63.977 63.200 0.051 0.000 1.070 3039 S HN 0.527 nan 8.310 nan 0.000 0.480 3051 Q N 0.591 120.439 119.800 0.080 0.000 3.087 3051 Q HA 0.340 4.680 4.340 0.000 0.000 0.195 3051 Q C -1.487 174.564 176.000 0.084 0.000 0.853 3051 Q CA -0.068 55.813 55.803 0.130 0.000 1.290 3051 Q CB 0.469 29.357 28.738 0.250 0.000 1.614 3051 Q HN 0.452 nan 8.270 nan 0.000 0.625 3052 T N 1.108 115.696 114.554 0.056 0.000 2.918 3052 T HA 0.758 5.108 4.350 0.000 0.000 0.283 3052 T C -0.185 174.480 174.700 -0.058 0.000 1.001 3052 T CA -0.373 61.700 62.100 -0.046 0.000 1.041 3052 T CB 1.566 70.385 68.868 -0.082 0.000 1.028 3052 T HN 0.779 nan 8.240 nan 0.000 0.511 3053 E N 0.138 120.213 120.200 -0.208 0.000 2.272 3053 E HA 0.461 4.811 4.350 0.000 0.000 0.269 3053 E C -2.086 174.252 176.600 -0.438 0.000 0.877 3053 E CA -0.694 55.602 56.400 -0.174 0.000 0.755 3053 E CB 0.979 30.625 29.700 -0.090 0.000 1.192 3053 E HN 0.579 nan 8.360 nan 0.000 0.422 3054 W N 3.248 124.406 121.300 -0.236 0.000 2.376 3054 W HA 0.408 5.068 4.660 0.000 0.000 0.312 3054 W C -0.453 175.832 176.519 -0.390 0.000 1.060 3054 W CA -0.452 56.768 57.345 -0.207 0.000 1.221 3054 W CB 1.058 30.466 29.460 -0.087 0.000 1.281 3054 W HN 0.528 nan 8.180 nan 0.000 0.456 3055 H N 0.723 119.896 119.070 0.172 0.000 2.472 3055 H HA 0.692 5.248 4.556 0.000 0.000 0.338 3055 H C 0.525 175.920 175.328 0.111 0.000 1.133 3055 H CA -0.904 55.207 56.048 0.105 0.000 1.216 3055 H CB 0.912 30.690 29.762 0.027 0.000 1.497 3055 H HN 0.413 nan 8.280 nan 0.000 0.500 3056 R N 2.397 122.997 120.500 0.166 0.000 2.287 3056 R HA 0.519 4.859 4.340 0.000 0.000 0.327 3056 R C -0.911 175.436 176.300 0.079 0.000 1.109 3056 R CA -0.649 55.511 56.100 0.101 0.000 1.013 3056 R CB -0.776 29.558 30.300 0.057 0.000 1.126 3056 R HN 0.496 nan 8.270 nan 0.000 0.503 3057 V N 1.679 121.631 119.914 0.064 0.000 2.539 3057 V HA 0.658 4.778 4.120 0.000 0.000 0.292 3057 V C -0.003 176.081 176.094 -0.016 0.000 1.045 3057 V CA -0.959 61.358 62.300 0.028 0.000 0.945 3057 V CB 1.809 33.640 31.823 0.013 0.000 0.993 3057 V HN 0.568 nan 8.190 nan 0.000 0.464 3058 V N 6.438 126.338 119.914 -0.024 0.000 2.525 3058 V HA 0.560 4.680 4.120 0.000 0.000 0.299 3058 V C -0.730 175.277 176.094 -0.145 0.000 1.034 3058 V CA -0.299 61.925 62.300 -0.126 0.000 0.863 3058 V CB 1.600 33.357 31.823 -0.110 0.000 0.999 3058 V HN 0.745 nan 8.190 nan 0.000 0.423 3059 L N 6.504 127.569 121.223 -0.263 0.000 2.334 3059 L HA 0.692 5.032 4.340 0.000 0.000 0.272 3059 L C -0.761 175.856 176.870 -0.422 0.000 1.020 3059 L CA -0.399 54.344 54.840 -0.162 0.000 0.812 3059 L CB 1.809 43.818 42.059 -0.082 0.000 1.264 3059 L HN 0.516 nan 8.230 nan 0.000 0.439 3060 F N -0.816 119.115 119.950 -0.032 0.000 2.712 3060 F HA 0.682 5.209 4.527 0.000 0.000 0.367 3060 F C 1.314 177.094 175.800 -0.032 0.000 1.132 3060 F CA 0.122 58.100 58.000 -0.036 0.000 1.066 3060 F CB 0.299 39.283 39.000 -0.026 0.000 1.416 3060 F HN 0.644 nan 8.300 nan 0.000 0.515 3061 G N 0.482 109.395 108.800 0.188 0.000 2.606 3061 G HA2 -0.401 3.559 3.960 0.000 0.000 0.497 3061 G HA3 -0.401 3.559 3.960 0.000 0.000 0.497 3061 G C 1.383 176.312 174.900 0.048 0.000 1.309 3061 G CA 2.150 47.305 45.100 0.093 0.000 0.936 3061 G HN 1.021 nan 8.290 nan 0.000 0.550 3062 K N -0.776 119.653 120.400 0.049 0.000 2.049 3062 K HA -0.108 4.212 4.320 0.000 0.000 0.219 3062 K C 2.819 179.438 176.600 0.033 0.000 1.056 3062 K CA 2.696 59.005 56.287 0.037 0.000 0.946 3062 K CB -1.079 31.442 32.500 0.034 0.000 0.723 3062 K HN 0.747 nan 8.250 nan 0.000 0.453 3063 L N -0.219 121.026 121.223 0.036 0.000 2.012 3063 L HA -0.177 4.163 4.340 0.000 0.000 0.210 3063 L C 3.188 180.063 176.870 0.009 0.000 1.073 3063 L CA 1.341 56.198 54.840 0.028 0.000 0.748 3063 L CB -0.807 41.275 42.059 0.037 0.000 0.891 3063 L HN 0.562 nan 8.230 nan 0.000 0.431 3064 A N 0.449 123.258 122.820 -0.017 0.000 1.884 3064 A HA -0.331 3.989 4.320 0.000 0.000 0.219 3064 A C 2.433 179.982 177.584 -0.059 0.000 1.197 3064 A CA 2.756 54.746 52.037 -0.078 0.000 0.637 3064 A CB -1.054 17.862 19.000 -0.140 0.000 0.827 3064 A HN 0.480 nan 8.150 nan 0.000 0.450 3065 E N -0.823 119.358 120.200 -0.032 0.000 2.077 3065 E HA -0.040 4.310 4.350 0.000 0.000 0.193 3065 E C 2.087 178.725 176.600 0.063 0.000 0.989 3065 E CA 1.552 57.949 56.400 -0.004 0.000 0.800 3065 E CB -1.250 28.460 29.700 0.015 0.000 0.746 3065 E HN 0.449 nan 8.360 nan 0.000 0.452 3066 V N 1.220 121.191 119.914 0.094 0.000 2.255 3066 V HA -0.203 3.917 4.120 0.000 0.000 0.247 3066 V C 2.984 179.215 176.094 0.229 0.000 1.051 3066 V CA 2.094 64.511 62.300 0.196 0.000 1.018 3066 V CB -1.033 30.840 31.823 0.084 0.000 0.641 3066 V HN 0.689 nan 8.190 nan 0.000 0.445 3067 A N -0.005 122.877 122.820 0.103 0.000 1.873 3067 A HA -0.294 4.026 4.320 0.000 0.000 0.218 3067 A C 2.569 180.187 177.584 0.057 0.000 1.193 3067 A CA 3.000 55.083 52.037 0.076 0.000 0.629 3067 A CB -1.310 17.701 19.000 0.017 0.000 0.826 3067 A HN 0.667 nan 8.150 nan 0.000 0.447 3068 S N -0.872 114.835 115.700 0.013 0.000 2.374 3068 S HA -0.093 4.377 4.470 0.000 0.000 0.227 3068 S C 1.975 176.550 174.600 -0.043 0.000 1.037 3068 S CA 2.784 60.970 58.200 -0.024 0.000 1.024 3068 S CB -0.723 62.447 63.200 -0.050 0.000 0.861 3068 S HN 0.935 nan 8.310 nan 0.000 0.456 3069 E N -0.769 119.404 120.200 -0.045 0.000 2.230 3069 E HA 0.185 4.535 4.350 0.000 0.000 0.192 3069 E C 1.507 177.791 176.600 -0.527 0.000 0.987 3069 E CA 0.974 57.212 56.400 -0.270 0.000 0.841 3069 E CB -0.622 28.895 29.700 -0.305 0.000 0.783 3069 E HN 0.899 nan 8.360 nan 0.000 0.481 3070 Y N -1.770 118.529 120.300 -0.002 0.000 2.423 3070 Y HA 0.394 4.944 4.550 0.000 0.000 0.257 3070 Y C 0.360 176.262 175.900 0.003 0.000 1.087 3070 Y CA -0.820 57.282 58.100 0.002 0.000 1.258 3070 Y CB 0.859 39.321 38.460 0.004 0.000 1.237 3070 Y HN 0.087 nan 8.280 nan 0.000 0.517 3071 L N 1.543 122.840 121.223 0.124 0.000 2.281 3071 L HA 0.635 4.975 4.340 0.000 0.000 0.285 3071 L C 0.463 177.356 176.870 0.039 0.000 1.074 3071 L CA -0.044 54.842 54.840 0.077 0.000 0.817 3071 L CB 0.339 42.435 42.059 0.063 0.000 1.168 3071 L HN 0.171 nan 8.230 nan 0.000 0.434 3072 R N 2.499 123.022 120.500 0.038 0.000 2.902 3072 R HA 0.777 5.117 4.340 0.000 0.000 0.258 3072 R C 1.123 177.444 176.300 0.035 0.000 1.071 3072 R CA 0.019 56.135 56.100 0.026 0.000 1.024 3072 R CB -0.180 30.133 30.300 0.021 0.000 1.184 3072 R HN 0.604 nan 8.270 nan 0.000 0.492 3073 K N -0.016 120.405 120.400 0.035 0.000 2.007 3073 K HA -0.197 4.123 4.320 0.000 0.000 0.231 3073 K C 2.465 179.098 176.600 0.055 0.000 1.044 3073 K CA 3.214 59.530 56.287 0.049 0.000 0.996 3073 K CB -1.839 30.688 32.500 0.045 0.000 0.738 3073 K HN 1.605 nan 8.250 nan 0.000 0.447 3074 G N 0.718 109.546 108.800 0.046 0.000 2.475 3074 G HA2 -0.046 3.914 3.960 0.000 0.000 0.220 3074 G HA3 -0.046 3.914 3.960 0.000 0.000 0.220 3074 G C 1.047 175.969 174.900 0.038 0.000 1.125 3074 G CA 0.933 46.058 45.100 0.043 0.000 0.755 3074 G HN 0.715 nan 8.290 nan 0.000 0.565 3075 S N 0.136 115.859 115.700 0.039 0.000 2.952 3075 S HA -0.034 4.436 4.470 0.000 0.000 0.351 3075 S C 0.241 174.860 174.600 0.031 0.000 1.211 3075 S CA 0.409 58.632 58.200 0.039 0.000 1.002 3075 S CB 0.491 63.719 63.200 0.046 0.000 0.702 3075 S HN 0.615 nan 8.310 nan 0.000 0.495 3076 Q N 1.915 121.732 119.800 0.028 0.000 2.271 3076 Q HA 0.697 5.037 4.340 0.000 0.000 0.258 3076 Q C -0.929 175.090 176.000 0.031 0.000 0.936 3076 Q CA -0.515 55.300 55.803 0.022 0.000 0.909 3076 Q CB 1.380 30.130 28.738 0.019 0.000 1.253 3076 Q HN 0.532 nan 8.270 nan 0.000 0.440 3077 V N 4.189 124.119 119.914 0.026 0.000 3.159 3077 V HA 0.487 4.607 4.120 0.000 0.000 0.308 3077 V C -2.096 174.029 176.094 0.052 0.000 1.190 3077 V CA -0.669 61.656 62.300 0.042 0.000 1.037 3077 V CB 2.220 34.056 31.823 0.021 0.000 1.060 3077 V HN 0.850 nan 8.190 nan 0.000 0.437 3078 Y N 4.655 124.941 120.300 -0.023 0.000 2.341 3078 Y HA 0.798 5.348 4.550 0.000 0.000 0.337 3078 Y C -0.599 175.285 175.900 -0.027 0.000 1.014 3078 Y CA -0.710 57.372 58.100 -0.029 0.000 1.111 3078 Y CB 1.417 39.861 38.460 -0.026 0.000 1.194 3078 Y HN 0.606 nan 8.280 nan 0.000 0.462 3079 I N 5.224 125.283 120.570 -0.852 0.000 2.647 3079 I HA 0.364 4.534 4.170 0.000 0.000 0.295 3079 I C -1.178 174.520 176.117 -0.697 0.000 1.078 3079 I CA -0.738 60.208 61.300 -0.590 0.000 1.048 3079 I CB 2.281 40.105 38.000 -0.293 0.000 1.239 3079 I HN 0.640 nan 8.210 nan 0.000 0.421 3080 E N 4.163 124.138 120.200 -0.375 0.000 2.343 3080 E HA 0.633 4.983 4.350 0.000 0.000 0.260 3080 E C -1.031 175.521 176.600 -0.079 0.000 0.908 3080 E CA -0.326 55.957 56.400 -0.196 0.000 0.814 3080 E CB 1.555 31.224 29.700 -0.051 0.000 1.302 3080 E HN 0.812 nan 8.360 nan 0.000 0.408 3081 G N 2.779 111.542 108.800 -0.062 0.000 2.947 3081 G HA2 0.417 4.377 3.960 0.000 0.000 0.293 3081 G HA3 0.417 4.377 3.960 0.000 0.000 0.293 3081 G C -1.297 173.596 174.900 -0.011 0.000 1.243 3081 G CA -0.637 44.451 45.100 -0.019 0.000 0.802 3081 G HN 0.463 nan 8.290 nan 0.000 0.560 3082 Q N -0.738 119.065 119.800 0.005 0.000 2.399 3082 Q HA 0.695 5.035 4.340 0.000 0.000 0.276 3082 Q C -0.983 175.029 176.000 0.021 0.000 1.098 3082 Q CA -0.919 54.889 55.803 0.008 0.000 0.827 3082 Q CB 2.720 31.461 28.738 0.005 0.000 1.386 3082 Q HN 0.353 nan 8.270 nan 0.000 0.443 3083 L N 1.484 122.721 121.223 0.023 0.000 2.349 3083 L HA 0.506 4.846 4.340 0.000 0.000 0.275 3083 L C -0.035 176.859 176.870 0.041 0.000 1.115 3083 L CA -0.278 54.584 54.840 0.037 0.000 0.820 3083 L CB 0.824 42.905 42.059 0.037 0.000 1.135 3083 L HN 0.561 nan 8.230 nan 0.000 0.445 3084 R N 1.457 121.988 120.500 0.053 0.000 2.533 3084 R HA 0.400 4.740 4.340 0.000 0.000 0.288 3084 R C -1.496 174.847 176.300 0.072 0.000 1.039 3084 R CA -0.464 55.670 56.100 0.056 0.000 0.909 3084 R CB 1.985 32.316 30.300 0.052 0.000 1.195 3084 R HN 0.557 nan 8.270 nan 0.000 0.438 3085 T N 4.956 119.563 114.554 0.087 0.000 2.758 3085 T HA 0.368 4.718 4.350 0.000 0.000 0.285 3085 T C -0.447 174.337 174.700 0.139 0.000 0.981 3085 T CA -0.672 61.505 62.100 0.127 0.000 0.965 3085 T CB 0.700 69.658 68.868 0.150 0.000 0.927 3085 T HN 0.547 nan 8.240 nan 0.000 0.448 3086 R N -0.190 120.385 120.500 0.125 0.000 2.514 3086 R HA 0.779 5.119 4.340 0.000 0.000 0.301 3086 R C -0.609 175.756 176.300 0.108 0.000 0.962 3086 R CA -1.071 55.084 56.100 0.093 0.000 0.882 3086 R CB 0.631 30.949 30.300 0.029 0.000 1.143 3086 R HN 0.472 nan 8.270 nan 0.000 0.452 3087 K N 4.088 124.519 120.400 0.051 0.000 2.253 3087 K HA 0.308 4.628 4.320 0.000 0.000 0.277 3087 K C -1.035 175.614 176.600 0.082 0.000 1.053 3087 K CA -0.680 55.537 56.287 -0.116 0.000 0.892 3087 K CB 0.335 32.705 32.500 -0.217 0.000 1.102 3087 K HN 0.688 nan 8.250 nan 0.000 0.469 3088 W N 0.006 121.153 121.300 -0.256 0.000 2.962 3088 W HA 0.719 5.379 4.660 0.000 0.000 0.341 3088 W C -0.721 175.710 176.519 -0.146 0.000 1.155 3088 W CA -0.928 56.330 57.345 -0.145 0.000 1.165 3088 W CB -0.222 29.187 29.460 -0.085 0.000 1.435 3088 W HN 0.378 nan 8.180 nan 0.000 0.546 3089 T N 2.345 116.838 114.554 -0.102 0.000 2.902 3089 T HA 0.366 4.716 4.350 0.000 0.000 0.283 3089 T C -0.258 174.274 174.700 -0.281 0.000 1.009 3089 T CA -0.114 61.842 62.100 -0.239 0.000 1.051 3089 T CB 1.588 70.394 68.868 -0.102 0.000 0.999 3089 T HN 0.442 nan 8.240 nan 0.000 0.474 3090 D N 0.672 120.867 120.400 -0.341 0.000 2.616 3090 D HA 0.486 5.126 4.640 0.000 0.000 0.260 3090 D C 1.793 178.032 176.300 -0.100 0.000 1.158 3090 D CA -0.307 53.551 54.000 -0.236 0.000 1.085 3090 D CB -0.382 40.188 40.800 -0.383 0.000 1.222 3090 D HN 0.392 nan 8.370 nan 0.000 0.626 3091 Q N -0.048 119.726 119.800 -0.043 0.000 2.124 3091 Q HA -0.174 4.166 4.340 0.000 0.000 0.215 3091 Q C 1.516 177.495 176.000 -0.035 0.000 1.015 3091 Q CA 2.861 58.652 55.803 -0.020 0.000 0.890 3091 Q CB -1.832 26.903 28.738 -0.006 0.000 0.966 3091 Q HN 0.792 nan 8.270 nan 0.000 0.412 3096 R N 0.982 121.157 120.500 -0.543 0.000 2.740 3096 R HA 0.596 4.936 4.340 0.000 0.000 0.273 3096 R C -1.333 174.773 176.300 -0.323 0.000 0.998 3096 R CA -0.718 55.120 56.100 -0.438 0.000 0.900 3096 R CB 1.566 31.295 30.300 -0.951 0.000 1.223 3096 R HN 0.481 nan 8.270 nan 0.000 0.466 3097 Y N -0.582 119.836 120.300 0.197 0.000 2.406 3097 Y HA 0.412 4.962 4.550 0.000 0.000 0.340 3097 Y C -0.090 175.975 175.900 0.276 0.000 0.975 3097 Y CA -0.623 57.629 58.100 0.253 0.000 1.056 3097 Y CB 2.923 41.458 38.460 0.124 0.000 1.210 3097 Y HN 0.324 nan 8.280 nan 0.000 0.448 3098 T N 2.356 117.118 114.554 0.346 0.000 2.890 3098 T HA 0.345 4.695 4.350 0.000 0.000 0.295 3098 T C -0.557 174.221 174.700 0.130 0.000 0.993 3098 T CA -0.737 61.481 62.100 0.197 0.000 0.979 3098 T CB 0.933 69.826 68.868 0.042 0.000 0.967 3098 T HN 0.500 nan 8.240 nan 0.000 0.441 3099 T N 4.408 119.034 114.554 0.121 0.000 2.799 3099 T HA 0.581 4.931 4.350 0.000 0.000 0.286 3099 T C -0.113 174.633 174.700 0.076 0.000 0.973 3099 T CA -0.768 61.391 62.100 0.097 0.000 1.035 3099 T CB 1.172 70.096 68.868 0.094 0.000 0.932 3099 T HN 0.568 nan 8.240 nan 0.000 0.469 3100 E N 0.799 121.040 120.200 0.069 0.000 2.429 3100 E HA 0.546 4.896 4.350 0.000 0.000 0.276 3100 E C -1.314 175.329 176.600 0.070 0.000 0.953 3100 E CA -1.001 55.439 56.400 0.066 0.000 0.787 3100 E CB 1.829 31.557 29.700 0.046 0.000 1.307 3100 E HN 0.252 nan 8.360 nan 0.000 0.458 3101 V N 2.016 121.971 119.914 0.069 0.000 2.334 3101 V HA 0.233 4.353 4.120 0.000 0.000 0.267 3101 V C -0.313 175.818 176.094 0.062 0.000 1.040 3101 V CA -0.645 61.686 62.300 0.052 0.000 0.866 3101 V CB 0.812 32.652 31.823 0.029 0.000 1.019 3101 V HN 0.486 nan 8.190 nan 0.000 0.468 3102 V N 4.935 124.898 119.914 0.081 0.000 2.370 3102 V HA 0.537 4.657 4.120 0.000 0.000 0.279 3102 V C -0.030 176.132 176.094 0.113 0.000 1.029 3102 V CA -0.334 62.054 62.300 0.147 0.000 0.870 3102 V CB 1.617 33.546 31.823 0.177 0.000 0.984 3102 V HN 0.459 nan 8.190 nan 0.000 0.451 3103 V N 6.727 126.731 119.914 0.149 0.000 2.223 3103 V HA 0.369 4.489 4.120 0.000 0.000 0.249 3103 V C 1.090 177.260 176.094 0.125 0.000 1.233 3103 V CA 0.859 63.220 62.300 0.102 0.000 1.131 3103 V CB -0.994 30.877 31.823 0.080 0.000 1.298 3103 V HN 1.151 nan 8.190 nan 0.000 0.498 3104 N N 3.099 121.821 118.700 0.037 0.000 2.616 3104 N HA 0.615 5.355 4.740 0.000 0.000 0.278 3104 N C 1.784 177.278 175.510 -0.026 0.000 1.309 3104 N CA 0.371 53.395 53.050 -0.043 0.000 0.806 3104 N CB -0.491 37.913 38.487 -0.140 0.000 1.157 3104 N HN 0.414 nan 8.380 nan 0.000 0.401 3105 V N 0.036 119.921 119.914 -0.049 0.000 2.282 3105 V HA 0.001 4.121 4.120 0.000 0.000 0.241 3105 V C 2.251 178.340 176.094 -0.008 0.000 1.005 3105 V CA 3.223 65.505 62.300 -0.030 0.000 1.033 3105 V CB -1.417 30.386 31.823 -0.033 0.000 0.677 3105 V HN 1.106 nan 8.190 nan 0.000 0.494 3106 G N 0.230 109.027 108.800 -0.004 0.000 3.424 3106 G HA2 0.498 4.458 3.960 0.000 0.000 0.263 3106 G HA3 0.498 4.458 3.960 0.000 0.000 0.263 3106 G C 0.462 175.371 174.900 0.016 0.000 1.310 3106 G CA 0.849 45.953 45.100 0.007 0.000 1.089 3106 G HN 1.181 nan 8.290 nan 0.000 0.534 3107 G N -1.051 107.759 108.800 0.017 0.000 2.510 3107 G HA2 0.577 4.537 3.960 0.000 0.000 0.280 3107 G HA3 0.577 4.537 3.960 0.000 0.000 0.280 3107 G C -0.560 174.361 174.900 0.035 0.000 1.386 3107 G CA 0.026 45.139 45.100 0.022 0.000 1.047 3107 G HN 0.504 nan 8.290 nan 0.000 0.527 3108 T N -1.451 113.122 114.554 0.032 0.000 3.094 3108 T HA 0.406 4.756 4.350 0.000 0.000 0.373 3108 T C -1.575 173.147 174.700 0.037 0.000 1.806 3108 T CA -0.600 61.532 62.100 0.053 0.000 1.107 3108 T CB 1.215 70.139 68.868 0.093 0.000 1.632 3108 T HN 0.742 nan 8.240 nan 0.000 0.488 3109 M N 4.125 123.755 119.600 0.051 0.000 2.501 3109 M HA 0.663 5.143 4.480 0.000 0.000 0.293 3109 M C -1.953 174.393 176.300 0.076 0.000 1.192 3109 M CA -0.442 54.881 55.300 0.038 0.000 0.886 3109 M CB 1.924 34.530 32.600 0.010 0.000 1.710 3109 M HN 0.991 nan 8.290 nan 0.000 0.457 3110 Q N 2.621 122.481 119.800 0.101 0.000 2.472 3110 Q HA 0.732 5.072 4.340 0.000 0.000 0.281 3110 Q C -1.715 174.327 176.000 0.071 0.000 0.997 3110 Q CA -0.871 54.979 55.803 0.079 0.000 0.828 3110 Q CB 1.625 30.414 28.738 0.085 0.000 1.443 3110 Q HN 0.790 nan 8.270 nan 0.000 0.390 3111 M N 2.291 121.911 119.600 0.033 0.000 2.211 3111 M HA 0.542 5.022 4.480 0.000 0.000 0.356 3111 M C -1.202 175.116 176.300 0.030 0.000 1.216 3111 M CA -0.169 55.150 55.300 0.032 0.000 1.134 3111 M CB -0.153 32.458 32.600 0.019 0.000 1.564 3111 M HN 0.585 nan 8.290 nan 0.000 0.463 3112 L N 0.000 121.244 121.223 0.036 0.000 2.949 3112 L HA 0.000 4.340 4.340 0.000 0.000 0.249 3112 L CA 0.000 54.856 54.840 0.026 0.000 0.813 3112 L CB 0.000 42.081 42.059 0.036 0.000 0.961 3112 L HN 0.000 nan 8.230 nan 0.000 0.502