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 2gnn_1_A DATA FIRST_RESID 11 DATA SEQUENCE DSNTKGWSEV LKGSEcKPRP IVVPVSETHP ELTSQRFNPP CVTLMRcGGC DATA SEQUENCE cNDESLEcVP TEEVNVTMEL LGXXXXXXXG MQRLSFVEHK KcDcRPRFT 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.305 176.300 0.009 0.000 2.045 11 D CA 0.000 54.005 54.000 0.008 0.000 0.868 11 D CB 0.000 40.805 40.800 0.008 0.000 0.688 12 S N 2.479 118.184 115.700 0.008 0.000 2.461 12 S HA -0.007 4.463 4.470 0.000 0.000 0.228 12 S C 0.844 175.450 174.600 0.010 0.000 1.005 12 S CA 0.495 58.700 58.200 0.008 0.000 0.942 12 S CB -0.073 63.131 63.200 0.007 0.000 0.776 12 S HN 0.430 nan 8.310 nan 0.000 0.514 13 N N 2.107 120.813 118.700 0.010 0.000 2.714 13 N HA 0.192 4.932 4.740 0.000 0.000 0.298 13 N C -1.236 174.283 175.510 0.015 0.000 1.298 13 N CA 0.145 53.201 53.050 0.011 0.000 1.007 13 N CB 0.669 39.162 38.487 0.010 0.000 1.318 13 N HN 0.212 nan 8.380 nan 0.000 0.516 14 T N 0.588 115.153 114.554 0.018 0.000 2.772 14 T HA 0.298 4.648 4.350 0.000 0.000 0.288 14 T C 0.164 174.883 174.700 0.031 0.000 0.994 14 T CA -0.545 61.570 62.100 0.024 0.000 0.951 14 T CB 1.377 70.259 68.868 0.023 0.000 0.933 14 T HN -0.132 nan 8.240 nan 0.000 0.447 15 K N 2.378 122.800 120.400 0.038 0.000 2.297 15 K HA 0.568 4.888 4.320 0.000 0.000 0.286 15 K C 0.816 177.460 176.600 0.074 0.000 1.053 15 K CA -0.161 56.154 56.287 0.047 0.000 0.940 15 K CB 0.827 33.353 32.500 0.044 0.000 1.019 15 K HN 0.705 nan 8.250 nan 0.000 0.475 16 G N 1.334 110.183 108.800 0.082 0.000 2.522 16 G HA2 0.018 3.978 3.960 0.000 0.000 0.304 16 G HA3 0.018 3.978 3.960 0.000 0.000 0.304 16 G C 0.367 175.392 174.900 0.209 0.000 1.210 16 G CA -0.772 44.406 45.100 0.130 0.000 0.960 16 G HN 0.873 nan 8.290 nan 0.000 0.497 17 W N 0.103 121.404 121.300 0.001 0.000 2.302 17 W HA -0.259 4.401 4.660 0.000 0.000 0.320 17 W C 2.327 178.847 176.519 0.001 0.000 1.241 17 W CA 1.628 58.973 57.345 0.001 0.000 1.264 17 W CB -0.098 29.363 29.460 0.001 0.000 1.154 17 W HN 0.499 nan 8.180 nan 0.000 0.483 18 S N -0.002 115.677 115.700 -0.034 0.000 2.368 18 S HA -0.262 4.208 4.470 0.000 0.000 0.225 18 S C 1.514 176.021 174.600 -0.156 0.000 1.030 18 S CA 1.682 59.767 58.200 -0.193 0.000 0.999 18 S CB -0.625 62.529 63.200 -0.077 0.000 0.844 18 S HN 0.408 nan 8.310 nan 0.000 0.459 19 E N 0.747 120.912 120.200 -0.058 0.000 2.110 19 E HA -0.119 4.231 4.350 0.000 0.000 0.193 19 E C 1.962 178.529 176.600 -0.054 0.000 0.988 19 E CA 0.973 57.348 56.400 -0.042 0.000 0.804 19 E CB -0.024 29.675 29.700 -0.002 0.000 0.745 19 E HN 0.277 nan 8.360 nan 0.000 0.458 20 V N 1.305 121.198 119.914 -0.036 0.000 2.295 20 V HA -0.283 3.837 4.120 0.000 0.000 0.246 20 V C 2.447 178.458 176.094 -0.137 0.000 1.049 20 V CA 1.506 63.791 62.300 -0.025 0.000 1.024 20 V CB -0.444 31.448 31.823 0.115 0.000 0.648 20 V HN 0.330 nan 8.190 nan 0.000 0.447 21 L N -0.218 120.803 121.223 -0.337 0.000 2.012 21 L HA -0.254 4.086 4.340 0.000 0.000 0.210 21 L C 2.602 179.346 176.870 -0.210 0.000 1.073 21 L CA 2.196 56.807 54.840 -0.381 0.000 0.748 21 L CB -0.635 41.055 42.059 -0.615 0.000 0.891 21 L HN 0.313 nan 8.230 nan 0.000 0.431 22 K N 0.196 120.492 120.400 -0.173 0.000 2.103 22 K HA -0.169 4.151 4.320 0.000 0.000 0.207 22 K C 1.873 178.428 176.600 -0.074 0.000 1.048 22 K CA 1.539 57.761 56.287 -0.107 0.000 0.930 22 K CB -0.325 32.124 32.500 -0.085 0.000 0.716 22 K HN 0.343 nan 8.250 nan 0.000 0.444 23 G N -0.485 108.276 108.800 -0.064 0.000 2.650 23 G HA2 -0.156 3.804 3.960 0.000 0.000 0.214 23 G HA3 -0.156 3.804 3.960 0.000 0.000 0.214 23 G C 1.278 176.158 174.900 -0.034 0.000 1.136 23 G CA 0.685 45.762 45.100 -0.038 0.000 0.789 23 G HN 0.461 nan 8.290 nan 0.000 0.536 24 S N -0.354 115.317 115.700 -0.049 0.000 2.524 24 S HA 0.174 4.644 4.470 0.000 0.000 0.216 24 S C 0.612 175.192 174.600 -0.033 0.000 0.987 24 S CA -0.294 57.886 58.200 -0.035 0.000 0.909 24 S CB 0.127 63.301 63.200 -0.043 0.000 0.781 24 S HN 0.451 nan 8.310 nan 0.000 0.521 25 E N 1.159 121.334 120.200 -0.042 0.000 2.437 25 E HA 0.040 4.390 4.350 0.000 0.000 0.263 25 E C -0.197 176.392 176.600 -0.018 0.000 1.030 25 E CA -0.114 56.264 56.400 -0.036 0.000 0.934 25 E CB 0.425 30.102 29.700 -0.039 0.000 0.943 25 E HN 0.430 nan 8.360 nan 0.000 0.444 26 c N 5.111 123.704 118.600 -0.013 0.000 2.619 26 c HA 0.241 4.811 4.570 0.000 0.000 0.389 26 c C -0.281 173.809 174.090 -0.001 0.000 1.314 26 c CA -0.015 56.313 56.329 -0.002 0.000 1.678 26 c CB -2.022 40.488 42.510 -0.000 0.000 2.398 26 c HN 0.694 nan 8.230 nan 0.000 0.582 27 K N 4.899 125.304 120.400 0.008 0.000 2.615 27 K HA 0.598 4.918 4.320 0.000 0.000 0.291 27 K C -3.416 173.199 176.600 0.025 0.000 1.017 27 K CA -1.534 54.759 56.287 0.010 0.000 0.882 27 K CB 0.752 33.251 32.500 -0.002 0.000 1.522 27 K HN 0.140 nan 8.250 nan 0.000 0.412 28 P HA 0.223 nan 4.420 nan 0.000 0.271 28 P C -1.278 176.029 177.300 0.012 0.000 1.220 28 P CA -0.298 62.827 63.100 0.041 0.000 0.768 28 P CB 0.578 32.307 31.700 0.048 0.000 0.848 29 R N 4.205 124.705 120.500 0.000 0.000 2.750 29 R HA 0.502 4.842 4.340 0.000 0.000 0.281 29 R C -2.535 173.745 176.300 -0.034 0.000 0.972 29 R CA -2.293 53.798 56.100 -0.015 0.000 0.912 29 R CB 1.803 32.096 30.300 -0.010 0.000 1.187 29 R HN 0.337 nan 8.270 nan 0.000 0.464 30 P HA 0.162 nan 4.420 nan 0.000 0.276 30 P C -0.932 176.336 177.300 -0.053 0.000 1.235 30 P CA -0.170 62.900 63.100 -0.051 0.000 0.772 30 P CB 0.642 32.316 31.700 -0.044 0.000 0.871 31 I N 0.830 121.358 120.570 -0.070 0.000 2.686 31 I HA 0.494 4.664 4.170 0.000 0.000 0.295 31 I C -0.932 175.140 176.117 -0.075 0.000 1.114 31 I CA -1.319 59.944 61.300 -0.062 0.000 1.038 31 I CB 2.296 40.263 38.000 -0.056 0.000 1.238 31 I HN -0.060 nan 8.210 nan 0.000 0.420 32 V N 5.878 125.757 119.914 -0.058 0.000 2.488 32 V HA 0.445 4.565 4.120 0.000 0.000 0.277 32 V C 0.004 176.066 176.094 -0.054 0.000 1.046 32 V CA -0.345 61.918 62.300 -0.062 0.000 0.986 32 V CB 1.084 32.882 31.823 -0.043 0.000 0.989 32 V HN 0.586 nan 8.190 nan 0.000 0.475 33 V N 7.324 127.196 119.914 -0.071 0.000 2.531 33 V HA 0.392 4.512 4.120 0.000 0.000 0.301 33 V C -2.508 173.576 176.094 -0.017 0.000 1.034 33 V CA -2.166 60.109 62.300 -0.041 0.000 0.865 33 V CB 2.051 33.844 31.823 -0.051 0.000 0.995 33 V HN 0.702 nan 8.190 nan 0.000 0.424 34 P HA 0.154 nan 4.420 nan 0.000 0.271 34 P C 0.994 178.354 177.300 0.101 0.000 1.220 34 P CA 0.058 63.189 63.100 0.052 0.000 0.768 34 P CB 1.011 32.744 31.700 0.055 0.000 0.848 35 V N 2.630 122.618 119.914 0.123 0.000 2.407 35 V HA -0.255 3.865 4.120 0.000 0.000 0.248 35 V C 2.265 178.487 176.094 0.213 0.000 1.055 35 V CA 2.718 65.128 62.300 0.184 0.000 1.049 35 V CB -1.476 30.420 31.823 0.123 0.000 0.662 35 V HN 0.678 nan 8.190 nan 0.000 0.455 36 S N 1.647 117.459 115.700 0.187 0.000 2.442 36 S HA -0.223 4.247 4.470 0.000 0.000 0.236 36 S C 1.586 176.267 174.600 0.136 0.000 1.007 36 S CA 1.409 59.709 58.200 0.168 0.000 0.965 36 S CB -0.494 62.782 63.200 0.128 0.000 0.773 36 S HN 0.913 nan 8.310 nan 0.000 0.504 37 E N 1.153 121.427 120.200 0.123 0.000 2.451 37 E HA 0.116 4.466 4.350 0.000 0.000 0.194 37 E C 1.187 177.853 176.600 0.110 0.000 1.027 37 E CA 0.530 56.989 56.400 0.097 0.000 0.914 37 E CB -0.031 29.711 29.700 0.070 0.000 1.054 37 E HN 0.689 nan 8.360 nan 0.000 0.461 38 T N -2.850 111.807 114.554 0.172 0.000 3.098 38 T HA 0.078 4.428 4.350 0.000 0.000 0.246 38 T C 0.369 175.108 174.700 0.064 0.000 0.983 38 T CA -0.030 62.176 62.100 0.177 0.000 1.094 38 T CB -0.344 68.759 68.868 0.391 0.000 1.035 38 T HN 0.151 nan 8.240 nan 0.000 0.456 39 H N 2.792 121.877 119.070 0.026 0.000 2.628 39 H HA 0.445 5.001 4.556 -0.000 0.000 0.250 39 H C -2.325 173.026 175.328 0.038 0.000 1.442 39 H CA -2.309 53.736 56.048 -0.006 0.000 1.282 39 H CB 1.199 30.931 29.762 -0.048 0.000 1.487 39 H HN 0.290 nan 8.280 nan 0.000 0.544 40 P HA -0.072 nan 4.420 nan 0.000 0.249 40 P C 1.068 178.409 177.300 0.068 0.000 1.241 40 P CA 0.439 63.584 63.100 0.075 0.000 0.781 40 P CB 0.476 32.200 31.700 0.041 0.000 1.088 41 E N -0.038 120.210 120.200 0.080 0.000 2.472 41 E HA 0.036 4.386 4.350 0.000 0.000 0.196 41 E C 0.824 177.477 176.600 0.089 0.000 1.033 41 E CA 0.380 56.821 56.400 0.068 0.000 0.886 41 E CB -0.333 29.397 29.700 0.050 0.000 0.944 41 E HN 0.303 nan 8.360 nan 0.000 0.492 42 L N 1.208 122.510 121.223 0.132 0.000 3.267 42 L HA 0.215 4.555 4.340 0.000 0.000 0.289 42 L C 0.882 177.830 176.870 0.131 0.000 1.260 42 L CA 0.007 54.933 54.840 0.144 0.000 1.034 42 L CB 0.713 42.909 42.059 0.228 0.000 1.413 42 L HN -0.104 nan 8.230 nan 0.000 0.594 43 T N -1.584 113.032 114.554 0.103 0.000 3.051 43 T HA -0.103 4.247 4.350 0.000 0.000 0.269 43 T C 1.740 176.456 174.700 0.027 0.000 1.127 43 T CA 0.949 63.096 62.100 0.077 0.000 1.107 43 T CB -0.017 68.892 68.868 0.069 0.000 0.898 43 T HN 0.177 nan 8.240 nan 0.000 0.517 44 S N 0.896 116.603 115.700 0.012 0.000 2.660 44 S HA 0.102 4.572 4.470 0.000 0.000 0.228 44 S C 0.533 175.095 174.600 -0.064 0.000 0.966 44 S CA 0.193 58.383 58.200 -0.017 0.000 0.940 44 S CB -0.087 63.107 63.200 -0.010 0.000 0.773 44 S HN 0.571 nan 8.310 nan 0.000 0.535 45 Q N 0.640 120.378 119.800 -0.104 0.000 2.359 45 Q HA 0.411 4.751 4.340 0.000 0.000 0.274 45 Q C -1.224 174.581 176.000 -0.325 0.000 1.074 45 Q CA -0.833 54.814 55.803 -0.259 0.000 0.810 45 Q CB 1.479 29.977 28.738 -0.401 0.000 1.342 45 Q HN 0.237 nan 8.270 nan 0.000 0.427 46 R N 1.650 121.941 120.500 -0.348 0.000 2.486 46 R HA 0.551 4.891 4.340 0.000 0.000 0.286 46 R C -1.031 175.005 176.300 -0.441 0.000 0.999 46 R CA -0.337 55.611 56.100 -0.253 0.000 0.993 46 R CB 1.017 31.246 30.300 -0.117 0.000 1.084 46 R HN 0.320 nan 8.270 nan 0.000 0.487 47 F N 0.525 120.477 119.950 0.004 0.000 2.532 47 F HA 0.291 4.818 4.527 0.000 0.000 0.321 47 F C 0.232 176.034 175.800 0.003 0.000 1.089 47 F CA -0.982 57.020 58.000 0.002 0.000 0.926 47 F CB 1.807 40.810 39.000 0.004 0.000 1.168 47 F HN 0.359 nan 8.300 nan 0.000 0.459 48 N N 4.625 123.455 118.700 0.217 0.000 2.511 48 N HA 0.367 5.107 4.740 0.000 0.000 0.249 48 N C -2.966 172.610 175.510 0.110 0.000 0.971 48 N CA -2.126 50.997 53.050 0.121 0.000 0.938 48 N CB 1.397 39.927 38.487 0.071 0.000 1.131 48 N HN 0.159 nan 8.380 nan 0.000 0.505 49 P HA 0.299 nan 4.420 nan 0.000 0.277 49 P C -2.233 175.123 177.300 0.093 0.000 1.240 49 P CA -1.182 61.954 63.100 0.061 0.000 0.798 49 P CB 0.944 32.655 31.700 0.019 0.000 0.979 50 P HA 0.018 nan 4.420 nan 0.000 0.242 50 P C 0.150 177.494 177.300 0.074 0.000 1.197 50 P CA 0.442 63.608 63.100 0.109 0.000 0.765 50 P CB -0.210 31.535 31.700 0.076 0.000 0.936 51 C N -2.237 117.079 119.300 0.026 0.000 3.321 51 C HA 0.807 5.267 4.460 0.000 0.000 0.329 51 C C -0.670 174.270 174.990 -0.084 0.000 1.394 51 C CA -1.056 57.951 59.018 -0.018 0.000 1.291 51 C CB 1.875 29.607 27.740 -0.014 0.000 1.606 51 C HN 0.077 nan 8.230 nan 0.000 0.463 52 V N -1.688 118.130 119.914 -0.161 0.000 3.078 52 V HA 0.815 4.935 4.120 0.000 0.000 0.311 52 V C -0.347 175.613 176.094 -0.223 0.000 1.138 52 V CA -0.272 61.879 62.300 -0.248 0.000 1.007 52 V CB 1.387 32.904 31.823 -0.511 0.000 1.045 52 V HN 1.042 nan 8.190 nan 0.000 0.432 53 T N 4.499 118.936 114.554 -0.195 0.000 2.749 53 T HA 0.659 5.009 4.350 0.000 0.000 0.295 53 T C -0.320 174.261 174.700 -0.198 0.000 0.936 53 T CA 0.008 62.012 62.100 -0.159 0.000 1.060 53 T CB 0.185 68.989 68.868 -0.107 0.000 0.904 53 T HN 0.577 nan 8.240 nan 0.000 0.500 54 L N 3.768 124.880 121.223 -0.184 0.000 2.346 54 L HA 0.538 4.878 4.340 0.000 0.000 0.274 54 L C 0.114 176.903 176.870 -0.135 0.000 1.007 54 L CA -1.214 53.522 54.840 -0.174 0.000 0.818 54 L CB 1.720 43.666 42.059 -0.188 0.000 1.284 54 L HN 0.347 nan 8.230 nan 0.000 0.424 55 M N 3.751 123.285 119.600 -0.109 0.000 2.188 55 M HA 0.332 4.812 4.480 0.000 0.000 0.354 55 M C -0.311 175.888 176.300 -0.169 0.000 1.342 55 M CA 0.322 55.570 55.300 -0.088 0.000 1.117 55 M CB 0.229 32.809 32.600 -0.033 0.000 1.670 55 M HN 0.462 nan 8.290 nan 0.000 0.466 56 R N 1.363 121.763 120.500 -0.167 0.000 2.740 56 R HA 0.453 4.793 4.340 0.000 0.000 0.273 56 R C -1.297 175.004 176.300 0.002 0.000 0.998 56 R CA -0.572 55.349 56.100 -0.298 0.000 0.900 56 R CB 1.932 32.056 30.300 -0.294 0.000 1.223 56 R HN 0.694 nan 8.270 nan 0.000 0.466 57 c N 1.220 119.969 118.600 0.248 0.000 2.637 57 c HA 0.713 5.283 4.570 0.000 0.000 0.418 57 c C 1.141 175.285 174.090 0.090 0.000 1.319 57 c CA 0.306 56.742 56.329 0.180 0.000 1.949 57 c CB 0.094 42.723 42.510 0.199 0.000 2.639 57 c HN 0.891 nan 8.230 nan 0.000 0.594 58 G N 0.863 109.693 108.800 0.050 0.000 2.548 58 G HA2 0.769 4.729 3.960 0.000 0.000 0.301 58 G HA3 0.769 4.729 3.960 0.000 0.000 0.301 58 G C -0.617 174.294 174.900 0.017 0.000 1.349 58 G CA 0.493 45.611 45.100 0.031 0.000 0.792 58 G HN 1.677 nan 8.290 nan 0.000 0.481 59 G N -2.171 106.636 108.800 0.012 0.000 2.409 59 G HA2 0.470 4.430 3.960 0.000 0.000 0.421 59 G HA3 0.470 4.430 3.960 0.000 0.000 0.421 59 G C -0.178 174.727 174.900 0.008 0.000 1.259 59 G CA 0.259 45.362 45.100 0.005 0.000 1.011 59 G HN 2.497 nan 8.290 nan 0.000 0.497 60 C N -1.784 117.518 119.300 0.004 0.000 2.698 60 C HA 0.838 5.298 4.460 0.000 0.000 0.309 60 C C 0.749 175.742 174.990 0.005 0.000 1.186 60 C CA -0.788 58.235 59.018 0.009 0.000 1.474 60 C CB 0.675 28.423 27.740 0.013 0.000 2.020 60 C HN 1.185 nan 8.230 nan 0.000 0.474 61 c N 2.706 121.311 118.600 0.010 0.000 2.382 61 c HA 0.369 4.939 4.570 0.000 0.000 0.363 61 c C 2.239 176.335 174.090 0.011 0.000 1.213 61 c CA -0.094 56.239 56.329 0.008 0.000 2.363 61 c CB 0.643 43.160 42.510 0.011 0.000 2.397 61 c HN 1.066 nan 8.230 nan 0.000 0.573 62 N N 1.106 119.811 118.700 0.009 0.000 2.289 62 N HA -0.135 4.605 4.740 0.000 0.000 0.184 62 N C -0.037 175.485 175.510 0.019 0.000 1.016 62 N CA 1.465 54.524 53.050 0.015 0.000 0.872 62 N CB 0.067 38.561 38.487 0.012 0.000 0.973 62 N HN 0.796 nan 8.380 nan 0.000 0.433 63 D N 0.328 120.737 120.400 0.016 0.000 2.629 63 D HA 0.017 4.657 4.640 0.000 0.000 0.250 63 D C 0.845 177.155 176.300 0.016 0.000 1.126 63 D CA -0.327 53.683 54.000 0.017 0.000 0.852 63 D CB 1.529 42.338 40.800 0.015 0.000 1.335 63 D HN 0.181 nan 8.370 nan 0.000 0.518 64 E N 1.787 121.997 120.200 0.017 0.000 2.265 64 E HA -0.169 4.181 4.350 0.000 0.000 0.196 64 E C 1.071 177.680 176.600 0.016 0.000 0.996 64 E CA 0.852 57.262 56.400 0.016 0.000 0.832 64 E CB -0.213 29.496 29.700 0.015 0.000 0.756 64 E HN 0.311 nan 8.360 nan 0.000 0.491 65 S N 0.240 115.949 115.700 0.015 0.000 2.562 65 S HA 0.122 4.592 4.470 0.000 0.000 0.221 65 S C 1.083 175.695 174.600 0.021 0.000 0.975 65 S CA -0.289 57.920 58.200 0.016 0.000 0.918 65 S CB -0.373 62.836 63.200 0.014 0.000 0.772 65 S HN 0.162 nan 8.310 nan 0.000 0.531 66 L N 0.946 122.182 121.223 0.020 0.000 2.334 66 L HA 0.643 4.983 4.340 0.000 0.000 0.272 66 L C -0.001 176.883 176.870 0.024 0.000 1.020 66 L CA -0.631 54.222 54.840 0.022 0.000 0.812 66 L CB 1.560 43.629 42.059 0.016 0.000 1.264 66 L HN 0.189 nan 8.230 nan 0.000 0.439 67 E N 0.350 120.566 120.200 0.027 0.000 2.266 67 E HA 0.234 4.584 4.350 0.000 0.000 0.268 67 E C -1.624 174.989 176.600 0.022 0.000 0.879 67 E CA -0.722 55.696 56.400 0.029 0.000 0.762 67 E CB 2.499 32.224 29.700 0.042 0.000 1.199 67 E HN 0.663 nan 8.360 nan 0.000 0.422 68 c N 5.783 124.397 118.600 0.023 0.000 2.416 68 c HA 0.521 5.091 4.570 0.000 0.000 0.355 68 c C -0.099 174.004 174.090 0.021 0.000 1.211 68 c CA -0.263 56.077 56.329 0.019 0.000 1.699 68 c CB -1.742 40.781 42.510 0.022 0.000 2.310 68 c HN 0.406 nan 8.230 nan 0.000 0.539 69 V N 4.907 124.821 119.914 -0.000 0.000 2.914 69 V HA 0.818 4.938 4.120 0.000 0.000 0.314 69 V C -2.632 173.412 176.094 -0.083 0.000 1.084 69 V CA -2.272 60.012 62.300 -0.027 0.000 0.963 69 V CB 1.911 33.716 31.823 -0.030 0.000 1.025 69 V HN 0.689 nan 8.190 nan 0.000 0.432 70 P HA 0.267 nan 4.420 nan 0.000 0.281 70 P C 0.336 177.513 177.300 -0.205 0.000 1.252 70 P CA 0.165 63.070 63.100 -0.324 0.000 0.778 70 P CB 1.441 32.582 31.700 -0.931 0.000 0.895 71 T N -1.075 113.398 114.554 -0.135 0.000 2.985 71 T HA 0.177 4.527 4.350 0.000 0.000 0.254 71 T C 0.279 174.931 174.700 -0.079 0.000 1.021 71 T CA 0.002 62.047 62.100 -0.092 0.000 0.957 71 T CB 0.182 69.014 68.868 -0.060 0.000 1.047 71 T HN 0.506 nan 8.240 nan 0.000 0.511 72 E N 0.516 120.666 120.200 -0.083 0.000 2.292 72 E HA 0.482 4.832 4.350 0.000 0.000 0.272 72 E C -1.804 174.770 176.600 -0.043 0.000 0.881 72 E CA -0.653 55.717 56.400 -0.050 0.000 0.754 72 E CB 1.814 31.500 29.700 -0.024 0.000 1.201 72 E HN 0.369 nan 8.360 nan 0.000 0.425 73 E N 2.296 122.485 120.200 -0.019 0.000 2.292 73 E HA 0.498 4.848 4.350 0.000 0.000 0.272 73 E C -1.178 175.444 176.600 0.036 0.000 0.881 73 E CA -1.026 55.389 56.400 0.025 0.000 0.754 73 E CB 2.503 32.207 29.700 0.006 0.000 1.201 73 E HN 0.402 nan 8.360 nan 0.000 0.425 74 V N -0.367 119.584 119.914 0.061 0.000 3.078 74 V HA 0.585 4.705 4.120 0.000 0.000 0.311 74 V C -0.722 175.408 176.094 0.060 0.000 1.138 74 V CA -1.209 61.119 62.300 0.046 0.000 1.007 74 V CB 2.068 33.913 31.823 0.037 0.000 1.045 74 V HN 0.512 nan 8.190 nan 0.000 0.432 75 N N 1.028 119.757 118.700 0.048 0.000 2.529 75 N HA 0.650 5.390 4.740 0.000 0.000 0.278 75 N C -0.699 174.852 175.510 0.068 0.000 1.146 75 N CA -0.168 52.916 53.050 0.058 0.000 0.980 75 N CB 1.741 40.249 38.487 0.035 0.000 1.124 75 N HN 0.700 nan 8.380 nan 0.000 0.458 76 V N 1.158 121.135 119.914 0.106 0.000 2.588 76 V HA 0.402 4.522 4.120 0.000 0.000 0.304 76 V C 0.076 176.263 176.094 0.154 0.000 1.042 76 V CA -0.707 61.660 62.300 0.111 0.000 0.877 76 V CB 2.039 33.923 31.823 0.102 0.000 0.996 76 V HN 0.596 nan 8.190 nan 0.000 0.425 77 T N 6.192 120.808 114.554 0.104 0.000 2.867 77 T HA 0.746 5.096 4.350 0.000 0.000 0.282 77 T C -0.348 174.418 174.700 0.110 0.000 1.000 77 T CA -0.390 61.769 62.100 0.098 0.000 1.042 77 T CB 1.091 69.984 68.868 0.041 0.000 0.973 77 T HN 0.523 nan 8.240 nan 0.000 0.465 78 M N 1.940 121.622 119.600 0.136 0.000 2.386 78 M HA 0.368 4.848 4.480 0.000 0.000 0.293 78 M C -0.521 175.810 176.300 0.050 0.000 1.120 78 M CA -0.766 54.593 55.300 0.100 0.000 0.909 78 M CB 2.738 35.419 32.600 0.136 0.000 1.661 78 M HN 0.496 nan 8.290 nan 0.000 0.452 79 E N 2.391 122.605 120.200 0.023 0.000 2.316 79 E HA 0.547 4.897 4.350 0.000 0.000 0.275 79 E C -1.436 175.168 176.600 0.006 0.000 1.029 79 E CA -0.227 56.179 56.400 0.011 0.000 0.871 79 E CB 1.157 30.865 29.700 0.014 0.000 1.022 79 E HN 0.334 nan 8.360 nan 0.000 0.418 80 L N 2.719 123.943 121.223 0.002 0.000 2.434 80 L HA 0.338 4.678 4.340 0.000 0.000 0.260 80 L C -0.763 176.186 176.870 0.131 0.000 0.983 80 L CA -0.426 54.432 54.840 0.030 0.000 0.820 80 L CB 1.577 43.579 42.059 -0.095 0.000 1.361 80 L HN 0.425 nan 8.230 nan 0.000 0.410 81 L N 1.937 123.258 121.223 0.165 0.000 2.360 81 L HA 0.442 4.782 4.340 0.000 0.000 0.276 81 L C 0.899 177.920 176.870 0.252 0.000 1.121 81 L CA -0.004 54.933 54.840 0.163 0.000 0.845 81 L CB 1.005 43.120 42.059 0.093 0.000 1.143 81 L HN 0.813 nan 8.230 nan 0.000 0.452 91 M N 1.618 121.247 119.600 0.048 0.000 2.228 91 M HA 0.522 5.002 4.480 0.000 0.000 0.351 91 M C -0.121 176.215 176.300 0.059 0.000 1.233 91 M CA 0.436 55.770 55.300 0.057 0.000 1.129 91 M CB 0.605 33.228 32.600 0.038 0.000 1.604 91 M HN 0.432 nan 8.290 nan 0.000 0.457 92 Q N 3.909 123.752 119.800 0.072 0.000 2.375 92 Q HA 0.504 4.844 4.340 0.000 0.000 0.271 92 Q C -1.064 174.928 176.000 -0.013 0.000 1.074 92 Q CA -0.902 54.930 55.803 0.047 0.000 0.808 92 Q CB 2.208 31.013 28.738 0.113 0.000 1.327 92 Q HN 0.604 nan 8.270 nan 0.000 0.441 93 R N 2.163 122.647 120.500 -0.027 0.000 2.221 93 R HA 0.456 4.796 4.340 0.000 0.000 0.327 93 R C -0.676 175.557 176.300 -0.112 0.000 1.033 93 R CA -0.233 55.839 56.100 -0.046 0.000 0.887 93 R CB 0.555 30.843 30.300 -0.020 0.000 1.057 93 R HN 0.420 nan 8.270 nan 0.000 0.455 94 L N 1.100 122.221 121.223 -0.170 0.000 2.346 94 L HA 0.420 4.760 4.340 0.000 0.000 0.274 94 L C 0.220 176.909 176.870 -0.303 0.000 1.007 94 L CA -0.729 53.895 54.840 -0.361 0.000 0.818 94 L CB 2.051 43.648 42.059 -0.771 0.000 1.284 94 L HN 0.493 nan 8.230 nan 0.000 0.424 95 S N 1.357 116.872 115.700 -0.309 0.000 2.509 95 S HA 0.807 5.277 4.470 0.000 0.000 0.297 95 S C -1.004 173.346 174.600 -0.417 0.000 1.118 95 S CA -0.303 57.780 58.200 -0.196 0.000 1.074 95 S CB 0.595 63.746 63.200 -0.081 0.000 1.038 95 S HN 0.329 nan 8.310 nan 0.000 0.498 96 F N 1.715 121.698 119.950 0.055 0.000 2.613 96 F HA 0.549 5.076 4.527 0.000 0.000 0.314 96 F C -0.397 175.409 175.800 0.011 0.000 1.075 96 F CA -0.933 57.090 58.000 0.039 0.000 0.945 96 F CB 1.766 40.783 39.000 0.029 0.000 1.310 96 F HN 0.231 nan 8.300 nan 0.000 0.467 97 V N 1.481 121.514 119.914 0.198 0.000 2.394 97 V HA 0.373 4.493 4.120 0.000 0.000 0.282 97 V C -0.362 175.800 176.094 0.115 0.000 1.031 97 V CA -0.657 61.722 62.300 0.133 0.000 0.881 97 V CB 1.316 33.206 31.823 0.112 0.000 0.982 97 V HN 0.685 nan 8.190 nan 0.000 0.451 98 E N 2.294 122.562 120.200 0.113 0.000 2.221 98 E HA 0.480 4.830 4.350 0.000 0.000 0.268 98 E C -1.032 175.699 176.600 0.218 0.000 0.933 98 E CA -0.816 55.629 56.400 0.075 0.000 0.809 98 E CB 2.013 31.738 29.700 0.041 0.000 1.190 98 E HN 0.731 nan 8.360 nan 0.000 0.406 99 H N 1.485 120.559 119.070 0.007 0.000 2.517 99 H HA 0.228 4.784 4.556 -0.000 0.000 0.317 99 H C 0.350 175.676 175.328 -0.002 0.000 1.080 99 H CA -0.415 55.634 56.048 0.001 0.000 1.301 99 H CB 1.479 31.240 29.762 -0.001 0.000 1.425 99 H HN 0.221 nan 8.280 nan 0.000 0.471 100 K N 1.955 122.416 120.400 0.101 0.000 2.360 100 K HA 0.125 4.445 4.320 0.000 0.000 0.196 100 K C 0.158 176.776 176.600 0.029 0.000 1.049 100 K CA 0.321 56.639 56.287 0.051 0.000 1.049 100 K CB 0.783 33.301 32.500 0.031 0.000 0.881 100 K HN 0.437 nan 8.250 nan 0.000 0.542 101 K N 0.207 120.618 120.400 0.018 0.000 2.546 101 K HA 0.332 4.652 4.320 0.000 0.000 0.264 101 K C -1.729 174.861 176.600 -0.017 0.000 0.937 101 K CA -0.697 55.589 56.287 -0.002 0.000 0.833 101 K CB 2.057 34.548 32.500 -0.014 0.000 1.378 101 K HN -0.033 nan 8.250 nan 0.000 0.432 102 c N 0.601 119.193 118.600 -0.013 0.000 3.080 102 c HA 0.698 5.268 4.570 0.000 0.000 0.307 102 c C -1.189 172.889 174.090 -0.019 0.000 1.311 102 c CA -0.681 55.637 56.329 -0.019 0.000 1.533 102 c CB 1.763 44.278 42.510 0.009 0.000 1.970 102 c HN 0.926 nan 8.230 nan 0.000 0.467 103 D N -0.869 119.519 120.400 -0.021 0.000 2.717 103 D HA 0.369 5.009 4.640 0.000 0.000 0.223 103 D C -1.291 175.003 176.300 -0.010 0.000 1.240 103 D CA -0.245 53.745 54.000 -0.016 0.000 0.801 103 D CB 1.425 42.212 40.800 -0.021 0.000 1.556 103 D HN 0.689 nan 8.370 nan 0.000 0.462 104 c N 3.714 122.311 118.600 -0.005 0.000 2.442 104 c HA 0.573 5.143 4.570 0.000 0.000 0.362 104 c C 0.141 174.232 174.090 0.002 0.000 1.242 104 c CA -0.583 55.747 56.329 0.001 0.000 1.741 104 c CB -1.143 41.368 42.510 0.003 0.000 2.378 104 c HN 0.193 nan 8.230 nan 0.000 0.549 105 R N 3.141 123.645 120.500 0.006 0.000 2.778 105 R HA 0.478 4.818 4.340 0.000 0.000 0.277 105 R C -2.769 173.545 176.300 0.023 0.000 0.977 105 R CA -2.656 53.450 56.100 0.009 0.000 0.950 105 R CB 0.723 31.023 30.300 0.001 0.000 1.165 105 R HN 0.297 nan 8.270 nan 0.000 0.474 106 P HA -0.019 nan 4.420 nan 0.000 0.263 106 P C -0.224 177.115 177.300 0.065 0.000 1.175 106 P CA 0.390 63.514 63.100 0.040 0.000 0.761 106 P CB 0.436 32.160 31.700 0.040 0.000 0.794 107 R N 2.213 122.751 120.500 0.064 0.000 2.537 107 R HA 0.136 4.476 4.340 0.000 0.000 0.280 107 R C 0.283 176.665 176.300 0.137 0.000 1.058 107 R CA -0.224 55.928 56.100 0.086 0.000 1.057 107 R CB -0.026 30.303 30.300 0.048 0.000 0.973 107 R HN 0.408 nan 8.270 nan 0.000 0.438 108 F N 2.635 122.585 119.950 -0.000 0.000 2.456 108 F HA 0.152 4.679 4.527 -0.000 0.000 0.358 108 F C -0.234 175.567 175.800 0.001 0.000 1.095 108 F CA 0.223 58.223 58.000 -0.001 0.000 1.216 108 F CB 0.700 39.699 39.000 -0.002 0.000 1.125 108 F HN 0.380 nan 8.300 nan 0.000 0.549 109 T N 0.000 114.337 114.554 -0.362 0.000 3.816 109 T HA 0.000 4.350 4.350 0.000 0.000 0.228 109 T CA 0.000 61.805 62.100 -0.492 0.000 1.349 109 T CB 0.000 68.758 68.868 -0.183 0.000 0.612 109 T HN 0.000 nan 8.240 nan 0.000 0.658