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 3d21_1_B DATA FIRST_RESID 24 DATA SEQUENCE GNVHLITTKE RWDQKLSEAS RDGKIVLANF SARWCGPCKQ IAPYYIELSE DATA SEQUENCE NYPSLMFLVI DVDELSDFSA SWEIKATPTF FFLRDGQQVD KLVGANKPEL DATA SEQUENCE HKKITAILDS L 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 24 G C 0.000 174.801 174.900 -0.165 0.000 0.946 24 G CA 0.000 45.030 45.100 -0.116 0.000 0.502 25 N N 0.397 119.007 118.700 -0.150 0.000 2.214 25 N HA 0.108 4.847 4.740 -0.000 0.000 0.214 25 N C 0.120 175.598 175.510 -0.053 0.000 1.132 25 N CA 0.088 53.081 53.050 -0.095 0.000 0.856 25 N CB 2.098 40.519 38.487 -0.110 0.000 1.020 25 N HN 0.274 nan 8.380 nan 0.000 0.509 26 V N 1.954 121.806 119.914 -0.105 0.000 2.370 26 V HA 0.185 4.304 4.120 -0.000 0.000 0.279 26 V C -0.548 175.524 176.094 -0.035 0.000 1.029 26 V CA -0.567 61.762 62.300 0.049 0.000 0.870 26 V CB 0.850 32.718 31.823 0.076 0.000 0.984 26 V HN 0.171 nan 8.190 nan 0.000 0.451 27 H N 4.123 123.239 119.070 0.077 0.000 2.488 27 H HA 0.520 5.076 4.556 -0.001 0.000 0.322 27 H C -0.288 175.069 175.328 0.048 0.000 1.078 27 H CA -0.681 55.392 56.048 0.043 0.000 1.260 27 H CB 1.252 31.026 29.762 0.019 0.000 1.425 27 H HN 0.515 nan 8.280 nan 0.000 0.471 28 L N 4.327 125.607 121.223 0.094 0.000 2.305 28 L HA 0.283 4.622 4.340 -0.000 0.000 0.281 28 L C -1.032 175.862 176.870 0.041 0.000 1.085 28 L CA -0.158 54.710 54.840 0.046 0.000 0.813 28 L CB 0.181 42.242 42.059 0.005 0.000 1.157 28 L HN 0.518 nan 8.230 nan 0.000 0.436 29 I N 5.231 125.807 120.570 0.009 0.000 2.362 29 I HA 0.339 4.508 4.170 -0.000 0.000 0.289 29 I C 0.805 176.890 176.117 -0.053 0.000 0.994 29 I CA -0.164 61.132 61.300 -0.008 0.000 1.158 29 I CB 0.998 39.011 38.000 0.021 0.000 1.315 29 I HN 0.810 nan 8.210 nan 0.000 0.451 30 T N -0.339 114.188 114.554 -0.046 0.000 2.986 30 T HA 0.126 4.475 4.350 -0.000 0.000 0.264 30 T C 0.590 175.256 174.700 -0.056 0.000 0.964 30 T CA -0.057 62.017 62.100 -0.045 0.000 0.895 30 T CB 0.242 69.098 68.868 -0.020 0.000 1.163 30 T HN 0.557 nan 8.240 nan 0.000 0.517 31 T N -0.348 114.164 114.554 -0.070 0.000 2.841 31 T HA 0.563 4.913 4.350 -0.000 0.000 0.283 31 T C 0.692 175.301 174.700 -0.152 0.000 1.000 31 T CA -0.775 61.274 62.100 -0.085 0.000 0.977 31 T CB 2.654 71.497 68.868 -0.041 0.000 0.979 31 T HN -0.041 nan 8.240 nan 0.000 0.446 32 K N 1.193 121.472 120.400 -0.202 0.000 2.293 32 K HA -0.198 4.121 4.320 -0.000 0.000 0.204 32 K C 1.706 178.268 176.600 -0.063 0.000 1.045 32 K CA 1.975 58.113 56.287 -0.248 0.000 0.933 32 K CB -0.066 32.341 32.500 -0.155 0.000 0.736 32 K HN 0.834 nan 8.250 nan 0.000 0.463 33 E N -1.041 119.143 120.200 -0.027 0.000 2.473 33 E HA 0.063 4.413 4.350 -0.000 0.000 0.204 33 E C 1.680 178.285 176.600 0.009 0.000 0.994 33 E CA -0.209 56.199 56.400 0.013 0.000 0.945 33 E CB 0.171 29.880 29.700 0.015 0.000 0.990 33 E HN 0.202 nan 8.360 nan 0.000 0.493 34 R N 0.322 120.822 120.500 0.001 0.000 2.081 34 R HA -0.148 4.191 4.340 -0.000 0.000 0.235 34 R C 2.023 178.326 176.300 0.004 0.000 1.131 34 R CA 1.584 57.683 56.100 -0.001 0.000 0.960 34 R CB -0.327 29.976 30.300 0.006 0.000 0.856 34 R HN 0.409 nan 8.270 nan 0.000 0.436 35 W N 1.987 123.173 121.300 -0.189 0.000 2.315 35 W HA -0.285 4.374 4.660 -0.001 0.000 0.323 35 W C 0.947 177.401 176.519 -0.108 0.000 1.233 35 W CA 2.132 59.355 57.345 -0.203 0.000 1.267 35 W CB -0.454 28.771 29.460 -0.391 0.000 1.160 35 W HN 0.134 nan 8.180 nan 0.000 0.474 36 D N -0.221 120.235 120.400 0.093 0.000 2.097 36 D HA -0.278 4.362 4.640 -0.000 0.000 0.195 36 D C 2.347 178.601 176.300 -0.077 0.000 0.989 36 D CA 2.664 56.681 54.000 0.029 0.000 0.827 36 D CB -0.599 40.263 40.800 0.102 0.000 0.966 36 D HN 0.454 nan 8.370 nan 0.000 0.456 37 Q N 0.489 120.252 119.800 -0.062 0.000 2.030 37 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 37 Q C 1.686 177.600 176.000 -0.143 0.000 0.986 37 Q CA 1.071 56.826 55.803 -0.080 0.000 0.843 37 Q CB -0.189 28.520 28.738 -0.048 0.000 0.904 37 Q HN 0.002 nan 8.270 nan 0.000 0.420 38 K N 1.103 121.382 120.400 -0.201 0.000 2.026 38 K HA -0.014 4.306 4.320 -0.000 0.000 0.208 38 K C 2.195 178.600 176.600 -0.325 0.000 1.048 38 K CA 1.097 57.219 56.287 -0.274 0.000 0.929 38 K CB -0.563 31.746 32.500 -0.318 0.000 0.713 38 K HN 0.303 nan 8.250 nan 0.000 0.439 39 L N 1.038 121.990 121.223 -0.453 0.000 2.046 39 L HA -0.163 4.176 4.340 -0.000 0.000 0.208 39 L C 2.317 179.058 176.870 -0.214 0.000 1.077 39 L CA 1.255 55.852 54.840 -0.406 0.000 0.747 39 L CB -0.676 41.055 42.059 -0.546 0.000 0.896 39 L HN 0.114 nan 8.230 nan 0.000 0.432 40 S N -0.330 115.272 115.700 -0.164 0.000 2.368 40 S HA -0.210 4.260 4.470 -0.000 0.000 0.225 40 S C 1.817 176.364 174.600 -0.088 0.000 1.030 40 S CA 1.239 59.383 58.200 -0.093 0.000 0.999 40 S CB -0.175 62.987 63.200 -0.064 0.000 0.844 40 S HN 0.404 nan 8.310 nan 0.000 0.459 41 E N 1.066 121.202 120.200 -0.107 0.000 2.049 41 E HA -0.204 4.146 4.350 -0.000 0.000 0.198 41 E C 2.321 178.866 176.600 -0.092 0.000 1.007 41 E CA 1.228 57.570 56.400 -0.096 0.000 0.809 41 E CB -0.274 29.354 29.700 -0.119 0.000 0.749 41 E HN 0.514 nan 8.360 nan 0.000 0.450 42 A N 0.693 123.440 122.820 -0.122 0.000 1.933 42 A HA -0.213 4.106 4.320 -0.000 0.000 0.218 42 A C 2.284 179.829 177.584 -0.066 0.000 1.175 42 A CA 2.071 54.048 52.037 -0.100 0.000 0.628 42 A CB -0.557 18.363 19.000 -0.133 0.000 0.814 42 A HN 0.364 nan 8.150 nan 0.000 0.444 43 S N 1.040 116.700 115.700 -0.066 0.000 2.357 43 S HA -0.234 4.236 4.470 -0.000 0.000 0.221 43 S C 2.016 176.599 174.600 -0.028 0.000 1.031 43 S CA 1.130 59.307 58.200 -0.039 0.000 0.982 43 S CB -0.673 62.508 63.200 -0.031 0.000 0.853 43 S HN 0.806 nan 8.310 nan 0.000 0.458 44 R N 2.193 122.674 120.500 -0.032 0.000 2.117 44 R HA -0.120 4.219 4.340 -0.000 0.000 0.243 44 R C 0.502 176.791 176.300 -0.019 0.000 1.143 44 R CA 1.969 58.055 56.100 -0.023 0.000 0.968 44 R CB -0.936 29.350 30.300 -0.024 0.000 0.863 44 R HN 0.277 nan 8.270 nan 0.000 0.444 45 D N 0.057 120.442 120.400 -0.024 0.000 2.319 45 D HA 0.136 4.776 4.640 -0.000 0.000 0.230 45 D C 0.789 177.083 176.300 -0.011 0.000 1.094 45 D CA 0.850 54.840 54.000 -0.017 0.000 0.856 45 D CB 0.501 41.289 40.800 -0.020 0.000 0.915 45 D HN 0.548 nan 8.370 nan 0.000 0.517 46 G N 1.206 109.999 108.800 -0.011 0.000 2.296 46 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.282 46 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.282 46 G C 0.325 175.225 174.900 -0.001 0.000 1.014 46 G CA 0.268 45.365 45.100 -0.004 0.000 0.812 46 G HN 0.276 nan 8.290 nan 0.000 0.508 47 K N -0.560 119.834 120.400 -0.009 0.000 2.144 47 K HA 0.538 4.857 4.320 -0.000 0.000 0.270 47 K C 0.594 177.189 176.600 -0.008 0.000 1.005 47 K CA -0.659 55.625 56.287 -0.005 0.000 0.932 47 K CB 1.370 33.860 32.500 -0.016 0.000 1.021 47 K HN 0.210 nan 8.250 nan 0.000 0.462 48 I N 2.416 122.990 120.570 0.007 0.000 2.365 48 I HA 0.082 4.252 4.170 -0.000 0.000 0.291 48 I C -0.167 175.936 176.117 -0.024 0.000 1.004 48 I CA -0.778 60.533 61.300 0.019 0.000 1.311 48 I CB 1.503 39.541 38.000 0.062 0.000 1.401 48 I HN 0.140 nan 8.210 nan 0.000 0.491 49 V N 7.582 127.470 119.914 -0.043 0.000 2.407 49 V HA 0.249 4.369 4.120 -0.000 0.000 0.278 49 V C 0.084 176.100 176.094 -0.131 0.000 1.037 49 V CA -0.558 61.671 62.300 -0.119 0.000 0.900 49 V CB 1.630 33.353 31.823 -0.167 0.000 0.983 49 V HN 0.483 nan 8.190 nan 0.000 0.459 50 L N 5.229 126.282 121.223 -0.282 0.000 2.262 50 L HA 0.701 5.041 4.340 -0.000 0.000 0.288 50 L C 0.279 177.092 176.870 -0.094 0.000 1.035 50 L CA -0.348 54.243 54.840 -0.414 0.000 0.820 50 L CB 0.975 42.552 42.059 -0.805 0.000 1.204 50 L HN 0.772 nan 8.230 nan 0.000 0.424 51 A N 4.073 126.924 122.820 0.051 0.000 2.271 51 A HA 0.417 4.736 4.320 -0.000 0.000 0.317 51 A C -0.580 177.090 177.584 0.143 0.000 1.245 51 A CA -0.639 51.476 52.037 0.130 0.000 0.857 51 A CB 0.667 19.810 19.000 0.237 0.000 1.175 51 A HN 0.693 nan 8.150 nan 0.000 0.512 52 N N 2.552 121.215 118.700 -0.061 0.000 2.546 52 N HA 0.371 5.111 4.740 -0.000 0.000 0.238 52 N C -1.696 173.610 175.510 -0.340 0.000 0.984 52 N CA -0.448 52.361 53.050 -0.402 0.000 0.935 52 N CB -0.082 37.977 38.487 -0.713 0.000 1.122 52 N HN 0.395 nan 8.380 nan 0.000 0.510 53 F N 2.186 121.953 119.950 -0.305 0.000 2.413 53 F HA 0.303 4.829 4.527 -0.001 0.000 0.359 53 F C 1.198 176.850 175.800 -0.247 0.000 1.122 53 F CA -0.019 57.868 58.000 -0.188 0.000 1.160 53 F CB 0.842 39.789 39.000 -0.089 0.000 1.146 53 F HN 0.435 nan 8.300 nan 0.000 0.514 54 S N 3.236 118.884 115.700 -0.087 0.000 2.705 54 S HA 0.955 5.424 4.470 -0.000 0.000 0.280 54 S C -1.364 173.179 174.600 -0.094 0.000 1.174 54 S CA -0.496 57.625 58.200 -0.132 0.000 0.823 54 S CB 1.757 64.814 63.200 -0.238 0.000 1.162 54 S HN 0.853 nan 8.310 nan 0.000 0.487 55 A N 0.536 123.292 122.820 -0.107 0.000 2.572 55 A HA 0.729 5.049 4.320 -0.000 0.000 0.295 55 A C 0.550 178.001 177.584 -0.222 0.000 1.072 55 A CA -0.761 51.213 52.037 -0.105 0.000 0.691 55 A CB 1.301 20.295 19.000 -0.011 0.000 1.291 55 A HN 0.834 nan 8.150 nan 0.000 0.404 56 R N 0.570 120.808 120.500 -0.438 0.000 2.073 56 R HA -0.089 4.250 4.340 -0.000 0.000 0.234 56 R C 0.092 175.898 176.300 -0.823 0.000 1.134 56 R CA 1.619 57.158 56.100 -0.935 0.000 0.952 56 R CB 0.030 29.134 30.300 -1.993 0.000 0.850 56 R HN 0.825 nan 8.270 nan 0.000 0.433 57 W N -0.070 121.233 121.300 0.005 0.000 3.121 57 W HA 0.215 4.875 4.660 -0.000 0.000 0.441 57 W C -0.382 176.141 176.519 0.006 0.000 0.878 57 W CA -0.947 56.402 57.345 0.006 0.000 2.101 57 W CB -0.299 29.165 29.460 0.006 0.000 1.067 57 W HN 0.031 nan 8.180 nan 0.000 0.834 58 C N 0.724 120.045 119.300 0.035 0.000 2.281 58 C HA 0.644 5.104 4.460 -0.000 0.000 0.323 58 C C 1.746 176.744 174.990 0.013 0.000 1.270 58 C CA 0.086 59.120 59.018 0.027 0.000 1.559 58 C CB 0.140 27.872 27.740 -0.014 0.000 2.239 58 C HN 0.565 nan 8.230 nan 0.000 0.488 59 G N 5.861 114.682 108.800 0.035 0.000 2.484 59 G HA2 -0.044 3.915 3.960 -0.000 0.000 0.215 59 G HA3 -0.044 3.915 3.960 -0.000 0.000 0.215 59 G C -0.691 174.224 174.900 0.024 0.000 1.219 59 G CA 1.077 46.196 45.100 0.033 0.000 0.791 59 G HN 0.638 nan 8.290 nan 0.000 0.550 60 P HA -0.038 nan 4.420 nan 0.000 0.219 60 P C 1.808 179.126 177.300 0.031 0.000 1.146 60 P CA 0.888 64.007 63.100 0.032 0.000 0.808 60 P CB -0.147 31.574 31.700 0.035 0.000 0.779 61 C N -0.324 118.975 119.300 -0.001 0.000 2.436 61 C HA -0.092 4.368 4.460 -0.000 0.000 0.277 61 C C 2.560 177.546 174.990 -0.007 0.000 1.241 61 C CA 0.636 59.636 59.018 -0.028 0.000 1.721 61 C CB -1.260 26.432 27.740 -0.079 0.000 2.043 61 C HN 0.277 nan 8.230 nan 0.000 0.472 62 K N 0.624 121.014 120.400 -0.016 0.000 2.020 62 K HA -0.266 4.054 4.320 -0.000 0.000 0.212 62 K C 2.262 178.882 176.600 0.032 0.000 1.050 62 K CA 1.897 58.181 56.287 -0.005 0.000 0.929 62 K CB -0.574 31.920 32.500 -0.010 0.000 0.714 62 K HN 0.642 nan 8.250 nan 0.000 0.443 63 Q N 0.666 120.490 119.800 0.039 0.000 2.234 63 Q HA -0.140 4.199 4.340 -0.000 0.000 0.206 63 Q C 1.723 177.772 176.000 0.080 0.000 0.980 63 Q CA 1.271 57.103 55.803 0.049 0.000 0.869 63 Q CB 0.040 28.801 28.738 0.039 0.000 0.912 63 Q HN 0.389 nan 8.270 nan 0.000 0.436 64 I N -0.466 120.175 120.570 0.119 0.000 4.057 64 I HA 0.131 4.300 4.170 -0.000 0.000 0.334 64 I C 1.796 178.067 176.117 0.256 0.000 1.308 64 I CA 0.411 61.836 61.300 0.209 0.000 1.125 64 I CB 0.112 38.273 38.000 0.267 0.000 1.034 64 I HN 0.249 nan 8.210 nan 0.000 0.401 65 A N 2.001 124.922 122.820 0.169 0.000 1.902 65 A HA -0.063 4.256 4.320 -0.000 0.000 0.217 65 A C -0.308 177.402 177.584 0.209 0.000 1.181 65 A CA 1.497 53.640 52.037 0.177 0.000 0.623 65 A CB -1.764 17.282 19.000 0.078 0.000 0.818 65 A HN 0.312 nan 8.150 nan 0.000 0.443 66 P HA -0.180 nan 4.420 nan 0.000 0.214 66 P C 1.438 178.857 177.300 0.198 0.000 1.162 66 P CA 1.160 64.347 63.100 0.146 0.000 0.879 66 P CB -0.235 31.534 31.700 0.115 0.000 0.786 67 Y N -1.192 119.170 120.300 0.104 0.000 2.181 67 Y HA -0.281 4.271 4.550 0.003 0.000 0.284 67 Y C 2.386 178.392 175.900 0.175 0.000 1.179 67 Y CA 1.490 59.662 58.100 0.119 0.000 1.179 67 Y CB -1.112 37.425 38.460 0.129 0.000 0.973 67 Y HN -0.062 nan 8.280 nan 0.000 0.519 68 Y N -0.177 120.212 120.300 0.148 0.000 2.220 68 Y HA -0.189 4.360 4.550 -0.002 0.000 0.291 68 Y C 2.225 178.105 175.900 -0.034 0.000 1.129 68 Y CA 1.604 59.778 58.100 0.122 0.000 1.161 68 Y CB -0.419 38.198 38.460 0.262 0.000 0.997 68 Y HN 0.087 nan 8.280 nan 0.000 0.522 69 I N -0.103 120.491 120.570 0.039 0.000 2.099 69 I HA -0.333 3.836 4.170 -0.000 0.000 0.239 69 I C 2.193 178.175 176.117 -0.225 0.000 1.066 69 I CA 1.888 63.121 61.300 -0.113 0.000 1.324 69 I CB -0.682 37.300 38.000 -0.029 0.000 1.037 69 I HN 0.259 nan 8.210 nan 0.000 0.401 70 E N 1.160 121.272 120.200 -0.147 0.000 2.048 70 E HA -0.268 4.082 4.350 -0.000 0.000 0.202 70 E C 2.305 178.728 176.600 -0.297 0.000 1.021 70 E CA 1.577 57.869 56.400 -0.179 0.000 0.825 70 E CB -0.361 29.282 29.700 -0.094 0.000 0.756 70 E HN 0.437 nan 8.360 nan 0.000 0.454 71 L N 1.164 122.162 121.223 -0.376 0.000 2.079 71 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 71 L C 2.706 179.144 176.870 -0.720 0.000 1.081 71 L CA 1.405 56.054 54.840 -0.318 0.000 0.752 71 L CB -0.617 41.359 42.059 -0.140 0.000 0.896 71 L HN 0.206 nan 8.230 nan 0.000 0.433 72 S N -1.005 113.941 115.700 -1.256 0.000 2.442 72 S HA -0.191 4.279 4.470 -0.000 0.000 0.236 72 S C 1.689 175.894 174.600 -0.659 0.000 1.007 72 S CA 1.180 58.366 58.200 -1.690 0.000 0.965 72 S CB -0.216 62.247 63.200 -1.228 0.000 0.773 72 S HN 0.485 nan 8.310 nan 0.000 0.504 73 E N 1.110 121.044 120.200 -0.443 0.000 2.318 73 E HA 0.140 4.489 4.350 -0.000 0.000 0.193 73 E C 1.197 177.644 176.600 -0.255 0.000 0.998 73 E CA 0.331 56.569 56.400 -0.271 0.000 0.859 73 E CB 0.017 29.591 29.700 -0.210 0.000 0.812 73 E HN 0.500 nan 8.360 nan 0.000 0.492 74 N N -0.446 118.059 118.700 -0.324 0.000 2.463 74 N HA -0.039 4.700 4.740 -0.000 0.000 0.181 74 N C -0.629 174.478 175.510 -0.671 0.000 1.078 74 N CA 0.669 53.418 53.050 -0.501 0.000 0.902 74 N CB 0.362 38.472 38.487 -0.627 0.000 0.970 74 N HN 0.137 nan 8.380 nan 0.000 0.451 75 Y N -0.381 119.888 120.300 -0.052 0.000 2.535 75 Y HA 0.305 4.853 4.550 -0.003 0.000 0.351 75 Y C -1.820 174.137 175.900 0.096 0.000 1.050 75 Y CA -2.023 56.118 58.100 0.067 0.000 1.168 75 Y CB 1.398 39.977 38.460 0.198 0.000 1.116 75 Y HN -0.027 nan 8.280 nan 0.000 0.654 76 P HA -0.133 nan 4.420 nan 0.000 0.228 76 P C 0.961 178.342 177.300 0.135 0.000 1.151 76 P CA 1.237 64.394 63.100 0.094 0.000 0.770 76 P CB 0.362 32.081 31.700 0.030 0.000 0.786 77 S N -0.241 115.562 115.700 0.171 0.000 2.423 77 S HA -0.023 4.446 4.470 -0.000 0.000 0.231 77 S C 1.183 175.861 174.600 0.129 0.000 1.014 77 S CA 0.604 58.887 58.200 0.139 0.000 0.965 77 S CB -0.518 62.777 63.200 0.158 0.000 0.785 77 S HN 0.163 nan 8.310 nan 0.000 0.495 78 L N 1.673 123.014 121.223 0.197 0.000 2.317 78 L HA 0.476 4.816 4.340 -0.000 0.000 0.281 78 L C -0.157 176.806 176.870 0.155 0.000 1.024 78 L CA -0.368 54.534 54.840 0.103 0.000 0.810 78 L CB 1.576 43.629 42.059 -0.011 0.000 1.240 78 L HN 0.250 nan 8.230 nan 0.000 0.427 79 M N 3.410 123.027 119.600 0.028 0.000 2.156 79 M HA 0.307 4.786 4.480 -0.000 0.000 0.345 79 M C -1.354 174.953 176.300 0.012 0.000 1.398 79 M CA -0.322 55.008 55.300 0.050 0.000 1.148 79 M CB 0.184 32.739 32.600 -0.074 0.000 1.663 79 M HN 0.280 nan 8.290 nan 0.000 0.464 80 F N 6.649 126.580 119.950 -0.032 0.000 2.404 80 F HA 0.362 4.888 4.527 -0.002 0.000 0.359 80 F C -0.350 175.517 175.800 0.111 0.000 1.134 80 F CA -0.256 57.717 58.000 -0.044 0.000 1.160 80 F CB 0.197 39.027 39.000 -0.284 0.000 1.186 80 F HN 0.450 nan 8.300 nan 0.000 0.526 81 L N 3.552 124.926 121.223 0.251 0.000 2.334 81 L HA 0.769 5.109 4.340 -0.000 0.000 0.270 81 L C -0.546 176.486 176.870 0.270 0.000 1.018 81 L CA -1.221 53.752 54.840 0.221 0.000 0.811 81 L CB 1.687 43.793 42.059 0.078 0.000 1.271 81 L HN 0.092 nan 8.230 nan 0.000 0.443 82 V N 2.516 122.518 119.914 0.148 0.000 2.540 82 V HA 0.454 4.574 4.120 -0.000 0.000 0.302 82 V C -0.444 175.580 176.094 -0.118 0.000 1.035 82 V CA -0.363 61.929 62.300 -0.014 0.000 0.873 82 V CB 1.990 33.820 31.823 0.012 0.000 0.992 82 V HN 0.417 nan 8.190 nan 0.000 0.428 83 I N 3.721 124.121 120.570 -0.283 0.000 2.406 83 I HA 0.395 4.565 4.170 -0.000 0.000 0.290 83 I C -0.171 175.827 176.117 -0.198 0.000 0.999 83 I CA -0.241 60.855 61.300 -0.340 0.000 1.124 83 I CB 1.654 39.150 38.000 -0.839 0.000 1.289 83 I HN 0.496 nan 8.210 nan 0.000 0.441 84 D N 5.469 125.801 120.400 -0.113 0.000 2.365 84 D HA 0.132 4.771 4.640 -0.000 0.000 0.237 84 D C 1.070 177.369 176.300 -0.003 0.000 1.190 84 D CA -0.225 53.736 54.000 -0.065 0.000 0.867 84 D CB 1.486 42.252 40.800 -0.057 0.000 1.050 84 D HN 0.383 nan 8.370 nan 0.000 0.491 85 V N 1.559 121.494 119.914 0.034 0.000 2.667 85 V HA -0.082 4.038 4.120 -0.000 0.000 0.252 85 V C 1.347 177.493 176.094 0.086 0.000 1.065 85 V CA 1.002 63.363 62.300 0.101 0.000 1.083 85 V CB -0.217 31.679 31.823 0.123 0.000 0.692 85 V HN 0.297 nan 8.190 nan 0.000 0.468 86 D N 0.752 121.197 120.400 0.075 0.000 2.084 86 D HA -0.171 4.468 4.640 -0.000 0.000 0.194 86 D C 2.087 178.438 176.300 0.085 0.000 0.990 86 D CA 2.038 56.098 54.000 0.099 0.000 0.826 86 D CB -0.012 40.882 40.800 0.156 0.000 0.971 86 D HN 0.580 nan 8.370 nan 0.000 0.453 87 E N 0.462 120.701 120.200 0.065 0.000 2.008 87 E HA 0.020 4.370 4.350 -0.000 0.000 0.191 87 E C 0.910 177.540 176.600 0.050 0.000 0.986 87 E CA 0.359 56.789 56.400 0.050 0.000 0.807 87 E CB -0.115 29.602 29.700 0.028 0.000 0.766 87 E HN 0.132 nan 8.360 nan 0.000 0.450 88 L N 1.451 122.705 121.223 0.052 0.000 2.544 88 L HA 0.065 4.405 4.340 -0.000 0.000 0.240 88 L C 1.382 178.345 176.870 0.156 0.000 1.421 88 L CA -0.150 54.746 54.840 0.094 0.000 1.206 88 L CB -0.147 41.966 42.059 0.090 0.000 1.463 88 L HN 0.122 nan 8.230 nan 0.000 0.437 89 S N 0.412 116.177 115.700 0.109 0.000 2.368 89 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 89 S C 1.462 176.119 174.600 0.095 0.000 1.029 89 S CA 1.396 59.654 58.200 0.096 0.000 0.988 89 S CB 0.143 63.384 63.200 0.069 0.000 0.838 89 S HN 0.622 nan 8.310 nan 0.000 0.462 90 D N 0.232 120.693 120.400 0.103 0.000 2.123 90 D HA -0.010 4.629 4.640 -0.000 0.000 0.200 90 D C 1.518 177.892 176.300 0.123 0.000 0.976 90 D CA 0.708 54.761 54.000 0.089 0.000 0.831 90 D CB -0.472 40.378 40.800 0.083 0.000 0.974 90 D HN 0.473 nan 8.370 nan 0.000 0.469 91 F N 1.654 121.615 119.950 0.018 0.000 2.134 91 F HA -0.192 4.335 4.527 -0.001 0.000 0.299 91 F C 2.269 178.137 175.800 0.113 0.000 1.097 91 F CA 1.216 59.236 58.000 0.034 0.000 1.264 91 F CB -0.172 38.798 39.000 -0.049 0.000 1.001 91 F HN -0.185 nan 8.300 nan 0.000 0.479 92 S N 0.608 116.363 115.700 0.093 0.000 2.370 92 S HA -0.204 4.265 4.470 -0.000 0.000 0.226 92 S C 2.329 176.876 174.600 -0.087 0.000 1.033 92 S CA 1.123 59.325 58.200 0.003 0.000 1.011 92 S CB -0.911 62.366 63.200 0.128 0.000 0.852 92 S HN 0.572 nan 8.310 nan 0.000 0.457 93 A N 1.591 124.387 122.820 -0.039 0.000 1.902 93 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 93 A C 2.356 179.874 177.584 -0.109 0.000 1.181 93 A CA 2.055 54.059 52.037 -0.054 0.000 0.623 93 A CB -0.978 18.010 19.000 -0.021 0.000 0.818 93 A HN 0.625 nan 8.150 nan 0.000 0.443 94 S N -2.226 113.389 115.700 -0.141 0.000 2.447 94 S HA -0.154 4.316 4.470 -0.000 0.000 0.233 94 S C 1.308 175.650 174.600 -0.430 0.000 1.006 94 S CA 1.025 59.080 58.200 -0.242 0.000 0.957 94 S CB -0.567 62.508 63.200 -0.208 0.000 0.773 94 S HN 0.651 nan 8.310 nan 0.000 0.507 95 W N 1.908 122.875 121.300 -0.555 0.000 3.388 95 W HA 0.476 5.136 4.660 -0.001 0.000 0.324 95 W C 0.341 176.612 176.519 -0.413 0.000 1.250 95 W CA -0.479 56.467 57.345 -0.665 0.000 1.809 95 W CB -0.460 28.272 29.460 -1.213 0.000 1.083 95 W HN 0.326 nan 8.180 nan 0.000 0.685 96 E N 0.355 120.469 120.200 -0.143 0.000 2.389 96 E HA -0.221 4.129 4.350 -0.000 0.000 0.243 96 E C -0.150 176.428 176.600 -0.037 0.000 1.154 96 E CA 0.018 56.372 56.400 -0.076 0.000 0.723 96 E CB -1.421 28.243 29.700 -0.061 0.000 1.261 96 E HN 0.029 nan 8.360 nan 0.000 0.390 97 I N 0.934 121.458 120.570 -0.077 0.000 2.517 97 I HA -0.037 4.133 4.170 -0.000 0.000 0.285 97 I C 1.371 177.469 176.117 -0.031 0.000 1.106 97 I CA 0.655 61.916 61.300 -0.064 0.000 1.402 97 I CB 0.868 38.807 38.000 -0.102 0.000 1.399 97 I HN 0.034 nan 8.210 nan 0.000 0.535 98 K N 4.361 124.748 120.400 -0.022 0.000 2.402 98 K HA 0.474 4.794 4.320 -0.000 0.000 0.203 98 K C -0.031 176.562 176.600 -0.011 0.000 1.077 98 K CA 0.095 56.373 56.287 -0.014 0.000 1.051 98 K CB 1.087 33.579 32.500 -0.013 0.000 0.907 98 K HN 0.695 nan 8.250 nan 0.000 0.554 99 A N 0.308 123.117 122.820 -0.018 0.000 2.612 99 A HA 0.604 4.924 4.320 -0.000 0.000 0.293 99 A C -0.968 176.600 177.584 -0.026 0.000 1.075 99 A CA -0.603 51.425 52.037 -0.015 0.000 0.680 99 A CB 0.973 19.965 19.000 -0.013 0.000 1.279 99 A HN 0.058 nan 8.150 nan 0.000 0.411 100 T N 0.447 114.986 114.554 -0.024 0.000 2.885 100 T HA 0.849 5.198 4.350 -0.000 0.000 0.285 100 T C -2.925 171.740 174.700 -0.057 0.000 1.019 100 T CA -1.837 60.232 62.100 -0.052 0.000 1.010 100 T CB 1.651 70.498 68.868 -0.036 0.000 1.022 100 T HN 0.479 nan 8.240 nan 0.000 0.466 101 P HA 0.450 nan 4.420 nan 0.000 0.281 101 P C -0.768 176.351 177.300 -0.303 0.000 1.249 101 P CA -0.350 62.582 63.100 -0.281 0.000 0.810 101 P CB 0.774 32.179 31.700 -0.492 0.000 1.008 102 T N 1.878 116.236 114.554 -0.327 0.000 2.824 102 T HA 0.531 4.881 4.350 -0.000 0.000 0.282 102 T C -0.663 173.805 174.700 -0.387 0.000 0.993 102 T CA -0.059 61.870 62.100 -0.285 0.000 0.967 102 T CB 0.254 69.012 68.868 -0.183 0.000 0.960 102 T HN 0.091 nan 8.240 nan 0.000 0.441 103 F N 2.706 122.572 119.950 -0.140 0.000 2.415 103 F HA 0.608 5.135 4.527 0.001 0.000 0.348 103 F C -0.268 175.388 175.800 -0.240 0.000 1.119 103 F CA -1.054 56.880 58.000 -0.111 0.000 1.069 103 F CB 0.781 39.715 39.000 -0.110 0.000 1.124 103 F HN 0.453 nan 8.300 nan 0.000 0.472 104 F N 2.896 122.967 119.950 0.202 0.000 2.469 104 F HA 0.517 5.045 4.527 0.001 0.000 0.332 104 F C -0.559 175.280 175.800 0.065 0.000 1.103 104 F CA -0.999 57.136 58.000 0.226 0.000 0.979 104 F CB 1.160 40.332 39.000 0.287 0.000 1.137 104 F HN 0.215 nan 8.300 nan 0.000 0.463 105 F N 4.010 124.137 119.950 0.295 0.000 2.405 105 F HA 0.545 5.071 4.527 -0.002 0.000 0.355 105 F C -0.375 175.551 175.800 0.210 0.000 1.121 105 F CA -0.724 57.383 58.000 0.178 0.000 1.112 105 F CB 0.768 39.810 39.000 0.070 0.000 1.126 105 F HN 0.098 nan 8.300 nan 0.000 0.481 106 L N 3.981 125.399 121.223 0.325 0.000 2.341 106 L HA 0.644 4.984 4.340 -0.000 0.000 0.278 106 L C -0.421 176.544 176.870 0.158 0.000 1.005 106 L CA -1.042 53.957 54.840 0.265 0.000 0.818 106 L CB 1.981 44.194 42.059 0.258 0.000 1.259 106 L HN 0.451 nan 8.230 nan 0.000 0.418 107 R N 2.777 123.362 120.500 0.142 0.000 2.360 107 R HA 0.270 4.610 4.340 -0.000 0.000 0.318 107 R C -0.346 175.998 176.300 0.073 0.000 0.950 107 R CA -0.376 55.775 56.100 0.085 0.000 0.837 107 R CB 0.393 30.738 30.300 0.074 0.000 1.165 107 R HN 0.655 nan 8.270 nan 0.000 0.458 108 D N 3.967 124.393 120.400 0.042 0.000 2.782 108 D HA -0.242 4.398 4.640 -0.000 0.000 0.230 108 D C 0.476 176.822 176.300 0.076 0.000 1.165 108 D CA 1.810 55.833 54.000 0.038 0.000 0.664 108 D CB -0.967 39.850 40.800 0.029 0.000 1.056 108 D HN 1.072 nan 8.370 nan 0.000 0.423 109 G N -0.518 108.354 108.800 0.119 0.000 2.157 109 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.239 109 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.239 109 G C 0.061 175.096 174.900 0.225 0.000 0.982 109 G CA 0.212 45.438 45.100 0.209 0.000 0.650 109 G HN 0.480 nan 8.290 nan 0.000 0.527 110 Q N 0.050 119.958 119.800 0.180 0.000 2.309 110 Q HA 0.544 4.883 4.340 -0.000 0.000 0.264 110 Q C -0.100 176.028 176.000 0.213 0.000 1.008 110 Q CA -0.604 55.291 55.803 0.153 0.000 0.853 110 Q CB 1.424 30.222 28.738 0.100 0.000 1.314 110 Q HN 0.468 nan 8.270 nan 0.000 0.448 111 Q N 1.033 120.973 119.800 0.233 0.000 2.286 111 Q HA 0.129 4.469 4.340 -0.000 0.000 0.257 111 Q C 0.181 176.315 176.000 0.224 0.000 0.941 111 Q CA -0.125 55.866 55.803 0.313 0.000 0.912 111 Q CB 1.512 30.466 28.738 0.361 0.000 1.192 111 Q HN 0.465 nan 8.270 nan 0.000 0.410 112 V N 1.391 121.446 119.914 0.235 0.000 3.263 112 V HA 0.058 4.178 4.120 -0.000 0.000 0.248 112 V C -0.049 176.100 176.094 0.093 0.000 1.145 112 V CA 1.007 63.386 62.300 0.131 0.000 1.107 112 V CB 0.603 32.486 31.823 0.101 0.000 0.797 112 V HN 0.783 nan 8.190 nan 0.000 0.467 113 D N -1.252 119.264 120.400 0.194 0.000 2.710 113 D HA 0.380 5.019 4.640 -0.000 0.000 0.276 113 D C -1.324 175.156 176.300 0.299 0.000 1.267 113 D CA -0.491 53.586 54.000 0.129 0.000 0.772 113 D CB 2.016 42.711 40.800 -0.176 0.000 1.299 113 D HN 0.051 nan 8.370 nan 0.000 0.421 114 K N 0.947 121.460 120.400 0.187 0.000 2.562 114 K HA 0.580 4.899 4.320 -0.000 0.000 0.267 114 K C -2.070 174.572 176.600 0.069 0.000 0.938 114 K CA -0.820 55.500 56.287 0.055 0.000 0.840 114 K CB 1.426 33.858 32.500 -0.114 0.000 1.390 114 K HN 0.307 nan 8.250 nan 0.000 0.428 115 L N 4.836 126.100 121.223 0.069 0.000 2.476 115 L HA 0.453 4.792 4.340 -0.000 0.000 0.269 115 L C -1.464 175.480 176.870 0.124 0.000 0.965 115 L CA -0.698 54.219 54.840 0.129 0.000 0.845 115 L CB 1.729 43.906 42.059 0.196 0.000 1.259 115 L HN 0.597 nan 8.230 nan 0.000 0.403 116 V N 4.724 124.667 119.914 0.049 0.000 2.407 116 V HA 0.980 5.100 4.120 -0.000 0.000 0.278 116 V C 0.186 176.335 176.094 0.092 0.000 1.037 116 V CA 0.890 63.209 62.300 0.032 0.000 0.900 116 V CB 0.745 32.547 31.823 -0.036 0.000 0.983 116 V HN 1.290 nan 8.190 nan 0.000 0.459 117 G N 4.027 112.897 108.800 0.116 0.000 2.650 117 G HA2 0.335 4.294 3.960 -0.000 0.000 0.686 117 G HA3 0.335 4.294 3.960 -0.000 0.000 0.686 117 G C 0.049 175.105 174.900 0.260 0.000 1.205 117 G CA -0.303 44.876 45.100 0.131 0.000 0.781 117 G HN 2.229 nan 8.290 nan 0.000 0.648 118 A N 1.067 124.010 122.820 0.205 0.000 3.046 118 A HA 0.373 4.693 4.320 -0.000 0.000 0.259 118 A C 0.896 178.565 177.584 0.142 0.000 1.843 118 A CA 0.429 52.607 52.037 0.234 0.000 1.451 118 A CB -0.549 18.541 19.000 0.150 0.000 1.025 118 A HN 0.791 nan 8.150 nan 0.000 0.625 119 N N 1.270 120.046 118.700 0.127 0.000 2.558 119 N HA 0.091 4.831 4.740 -0.000 0.000 0.233 119 N C 0.791 176.328 175.510 0.044 0.000 1.038 119 N CA -0.183 52.904 53.050 0.062 0.000 0.934 119 N CB 0.454 38.973 38.487 0.053 0.000 1.175 119 N HN 0.484 nan 8.380 nan 0.000 0.512 120 K N 2.871 123.274 120.400 0.005 0.000 1.987 120 K HA -0.146 4.174 4.320 -0.000 0.000 0.216 120 K C -0.893 175.757 176.600 0.083 0.000 1.051 120 K CA 1.536 57.800 56.287 -0.039 0.000 0.942 120 K CB -0.856 31.389 32.500 -0.425 0.000 0.722 120 K HN 0.401 nan 8.250 nan 0.000 0.444 121 P HA -0.242 nan 4.420 nan 0.000 0.218 121 P C 1.112 178.490 177.300 0.130 0.000 1.165 121 P CA 1.599 64.751 63.100 0.088 0.000 0.922 121 P CB 0.031 31.752 31.700 0.035 0.000 0.794 122 E N -0.918 119.328 120.200 0.077 0.000 2.051 122 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 122 E C 1.844 178.474 176.600 0.050 0.000 0.991 122 E CA 0.896 57.328 56.400 0.053 0.000 0.799 122 E CB -1.262 28.459 29.700 0.037 0.000 0.748 122 E HN -0.012 nan 8.360 nan 0.000 0.449 123 L N 0.300 121.551 121.223 0.047 0.000 1.989 123 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 123 L C 2.327 179.247 176.870 0.083 0.000 1.071 123 L CA 2.612 57.457 54.840 0.008 0.000 0.749 123 L CB -1.146 40.845 42.059 -0.112 0.000 0.890 123 L HN 0.382 nan 8.230 nan 0.000 0.431 124 H N -0.450 118.693 119.070 0.121 0.000 2.352 124 H HA -0.210 4.347 4.556 0.002 0.000 0.299 124 H C 2.342 177.689 175.328 0.031 0.000 1.097 124 H CA 2.384 58.500 56.048 0.113 0.000 1.311 124 H CB -0.053 29.853 29.762 0.240 0.000 1.377 124 H HN 0.349 nan 8.280 nan 0.000 0.504 125 K N 0.445 120.848 120.400 0.005 0.000 2.097 125 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 125 K C 1.955 178.457 176.600 -0.163 0.000 1.049 125 K CA 1.561 57.809 56.287 -0.066 0.000 0.933 125 K CB 0.039 32.552 32.500 0.021 0.000 0.717 125 K HN 0.331 nan 8.250 nan 0.000 0.442 126 K N 0.281 120.585 120.400 -0.159 0.000 2.211 126 K HA -0.046 4.273 4.320 -0.000 0.000 0.203 126 K C 2.025 178.375 176.600 -0.418 0.000 1.050 126 K CA 0.951 57.057 56.287 -0.302 0.000 0.945 126 K CB 0.009 32.319 32.500 -0.317 0.000 0.732 126 K HN 0.176 nan 8.250 nan 0.000 0.451 127 I N 0.665 121.060 120.570 -0.291 0.000 2.252 127 I HA -0.248 3.921 4.170 -0.000 0.000 0.245 127 I C 2.149 178.018 176.117 -0.412 0.000 1.102 127 I CA 1.170 62.278 61.300 -0.320 0.000 1.385 127 I CB -0.380 37.357 38.000 -0.437 0.000 1.064 127 I HN 0.148 nan 8.210 nan 0.000 0.414 128 T N 0.862 115.159 114.554 -0.427 0.000 2.643 128 T HA -0.191 4.159 4.350 -0.000 0.000 0.264 128 T C 2.109 176.701 174.700 -0.180 0.000 1.045 128 T CA 1.634 63.565 62.100 -0.281 0.000 1.155 128 T CB -0.409 68.305 68.868 -0.255 0.000 0.863 128 T HN 0.468 nan 8.240 nan 0.000 0.420 129 A N 1.039 123.749 122.820 -0.183 0.000 1.903 129 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 129 A C 2.183 179.667 177.584 -0.167 0.000 1.191 129 A CA 1.823 53.766 52.037 -0.157 0.000 0.638 129 A CB -0.913 17.989 19.000 -0.163 0.000 0.823 129 A HN 0.475 nan 8.150 nan 0.000 0.451 130 I N -1.091 119.336 120.570 -0.237 0.000 2.493 130 I HA -0.121 4.048 4.170 -0.000 0.000 0.254 130 I C 1.464 177.510 176.117 -0.118 0.000 1.160 130 I CA 0.706 61.885 61.300 -0.202 0.000 1.445 130 I CB -0.076 37.743 38.000 -0.301 0.000 1.086 130 I HN 0.163 nan 8.210 nan 0.000 0.433 131 L N -0.393 120.755 121.223 -0.125 0.000 2.611 131 L HA 0.066 4.406 4.340 -0.000 0.000 0.229 131 L C 1.561 178.413 176.870 -0.030 0.000 1.137 131 L CA 1.028 55.832 54.840 -0.059 0.000 0.901 131 L CB -0.906 41.118 42.059 -0.058 0.000 1.098 131 L HN 0.216 nan 8.230 nan 0.000 0.456 132 D N -1.562 118.809 120.400 -0.048 0.000 2.584 132 D HA -0.007 4.633 4.640 -0.000 0.000 0.254 132 D C 1.795 178.079 176.300 -0.026 0.000 1.085 132 D CA 1.129 55.112 54.000 -0.028 0.000 0.971 132 D CB 0.445 41.225 40.800 -0.033 0.000 1.103 132 D HN 0.271 nan 8.370 nan 0.000 0.453 133 S N 2.324 118.000 115.700 -0.040 0.000 2.172 133 S HA -0.090 4.380 4.470 -0.000 0.000 0.183 133 S C 1.351 175.937 174.600 -0.023 0.000 1.393 133 S CA 0.156 58.336 58.200 -0.033 0.000 2.441 133 S CB -0.955 62.218 63.200 -0.044 0.000 0.372 133 S HN 0.198 nan 8.310 nan 0.000 0.349 134 L N 0.000 121.208 121.223 -0.025 0.000 2.949 134 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 134 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 134 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 134 L HN 0.000 nan 8.230 nan 0.000 0.502