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 3n7p_1_A DATA FIRST_RESID 29 DATA SEQUENCE EDSIQLGVTR NKIXTAQYEC YQKIXQDPIQ QAEGVYcNRT WDGWLCWNDV DATA SEQUENCE AAGTESXQLc PDYFQDFDPS EKVTKIcDQD GNWFRHPASN RTWTNYTQcN 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 29 E HA 0.000 nan 4.350 nan 0.000 0.291 29 E C 0.000 176.604 176.600 0.007 0.000 1.382 29 E CA 0.000 56.404 56.400 0.007 0.000 0.976 29 E CB 0.000 nan 29.700 nan 0.000 0.812 30 D N -0.948 119.456 120.400 0.008 0.000 2.752 30 D HA 0.892 5.532 4.640 0.000 0.000 0.313 30 D C 0.781 177.085 176.300 0.008 0.000 1.225 30 D CA 0.276 54.280 54.000 0.007 0.000 0.976 30 D CB 0.751 41.555 40.800 0.007 0.000 1.443 30 D HN 1.220 nan 8.370 nan 0.000 0.515 31 S N -0.510 115.194 115.700 0.006 0.000 2.667 31 S HA 0.446 4.916 4.470 0.000 0.000 0.251 31 S C 1.277 175.881 174.600 0.007 0.000 1.075 31 S CA -0.099 58.104 58.200 0.005 0.000 1.130 31 S CB -1.189 62.012 63.200 0.002 0.000 0.795 31 S HN 0.516 nan 8.310 nan 0.000 0.462 32 I N -0.325 120.252 120.570 0.011 0.000 3.291 32 I HA -0.070 4.100 4.170 0.000 0.000 0.279 32 I C 1.506 177.634 176.117 0.019 0.000 1.294 32 I CA 0.401 61.711 61.300 0.015 0.000 1.428 32 I CB -0.034 37.977 38.000 0.019 0.000 1.070 32 I HN 0.371 nan 8.210 nan 0.000 0.478 33 Q N 1.585 121.395 119.800 0.017 0.000 2.259 33 Q HA 0.308 4.648 4.340 0.000 0.000 0.228 33 Q C -0.558 175.446 176.000 0.008 0.000 0.909 33 Q CA 0.262 56.076 55.803 0.018 0.000 0.948 33 Q CB 0.180 28.928 28.738 0.017 0.000 1.041 33 Q HN 0.488 nan 8.270 nan 0.000 0.445 34 L N -0.747 120.479 121.223 0.004 0.000 2.505 34 L HA 0.709 5.049 4.340 0.000 0.000 0.266 34 L C 0.007 176.874 176.870 -0.005 0.000 0.954 34 L CA -0.763 54.073 54.840 -0.006 0.000 0.852 34 L CB 2.125 44.179 42.059 -0.008 0.000 1.282 34 L HN 0.206 nan 8.230 nan 0.000 0.403 35 G N 0.733 109.525 108.800 -0.013 0.000 2.368 35 G HA2 0.323 4.283 3.960 0.000 0.000 0.269 35 G HA3 0.323 4.283 3.960 0.000 0.000 0.269 35 G C 0.400 175.288 174.900 -0.021 0.000 1.291 35 G CA 0.008 45.101 45.100 -0.012 0.000 0.903 35 G HN 0.513 nan 8.290 nan 0.000 0.483 36 V N 0.322 120.226 119.914 -0.016 0.000 2.287 36 V HA -0.050 4.070 4.120 0.000 0.000 0.248 36 V C 3.177 179.250 176.094 -0.035 0.000 1.053 36 V CA 4.733 67.022 62.300 -0.020 0.000 1.027 36 V CB -1.603 30.215 31.823 -0.009 0.000 0.646 36 V HN 1.752 nan 8.190 nan 0.000 0.447 37 T N -2.185 112.345 114.554 -0.039 0.000 2.652 37 T HA -0.301 4.049 4.350 0.000 0.000 0.267 37 T C 2.190 176.814 174.700 -0.127 0.000 1.039 37 T CA 1.822 63.871 62.100 -0.084 0.000 1.153 37 T CB -0.467 68.365 68.868 -0.059 0.000 0.863 37 T HN 0.593 nan 8.240 nan 0.000 0.428 38 R N 1.109 121.565 120.500 -0.075 0.000 2.091 38 R HA -0.106 4.234 4.340 0.000 0.000 0.238 38 R C 2.761 179.000 176.300 -0.103 0.000 1.136 38 R CA 1.522 57.574 56.100 -0.081 0.000 0.959 38 R CB -0.442 29.833 30.300 -0.042 0.000 0.856 38 R HN 0.535 nan 8.270 nan 0.000 0.437 39 N N 1.246 119.896 118.700 -0.083 0.000 2.142 39 N HA -0.172 4.568 4.740 0.000 0.000 0.186 39 N C 1.255 176.712 175.510 -0.089 0.000 1.023 39 N CA 1.471 54.474 53.050 -0.080 0.000 0.852 39 N CB 0.059 38.510 38.487 -0.060 0.000 0.998 39 N HN 0.184 nan 8.380 nan 0.000 0.424 40 K N 0.074 120.418 120.400 -0.093 0.000 2.063 40 K HA -0.057 4.263 4.320 0.000 0.000 0.208 40 K C 1.125 177.632 176.600 -0.155 0.000 1.048 40 K CA 0.751 57.000 56.287 -0.064 0.000 0.928 40 K CB -0.019 32.483 32.500 0.002 0.000 0.713 40 K HN 0.258 nan 8.250 nan 0.000 0.442 44 A N 1.306 124.119 122.820 -0.011 0.000 1.902 44 A HA -0.042 4.278 4.320 0.000 0.000 0.217 44 A C 2.109 179.445 177.584 -0.414 0.000 1.181 44 A CA 2.311 54.358 52.037 0.016 0.000 0.623 44 A CB -0.814 18.396 19.000 0.349 0.000 0.818 44 A HN 0.683 nan 8.150 nan 0.000 0.443 45 Q N -1.778 117.525 119.800 -0.829 0.000 1.993 45 Q HA -0.240 4.100 4.340 0.000 0.000 0.202 45 Q C 2.009 177.618 176.000 -0.652 0.000 0.984 45 Q CA 2.056 56.957 55.803 -1.504 0.000 0.837 45 Q CB -0.431 27.693 28.738 -1.024 0.000 0.902 45 Q HN 0.717 nan 8.270 nan 0.000 0.423 46 Y N 1.314 121.395 120.300 -0.365 0.000 2.081 46 Y HA -0.320 4.231 4.550 0.000 0.000 0.280 46 Y C 2.142 177.953 175.900 -0.148 0.000 1.163 46 Y CA 2.421 60.419 58.100 -0.170 0.000 1.135 46 Y CB -0.255 38.132 38.460 -0.121 0.000 0.970 46 Y HN 0.287 nan 8.280 nan 0.000 0.498 47 E N -0.902 119.275 120.200 -0.039 0.000 2.118 47 E HA -0.292 4.058 4.350 0.000 0.000 0.195 47 E C 2.434 178.934 176.600 -0.168 0.000 0.992 47 E CA 1.388 57.737 56.400 -0.086 0.000 0.804 47 E CB -0.492 29.208 29.700 0.001 0.000 0.741 47 E HN 0.616 nan 8.360 nan 0.000 0.458 48 C N -0.170 118.974 119.300 -0.261 0.000 2.436 48 C HA -0.155 4.305 4.460 0.000 0.000 0.277 48 C C 2.428 177.250 174.990 -0.281 0.000 1.241 48 C CA 0.910 59.762 59.018 -0.276 0.000 1.721 48 C CB -1.193 26.319 27.740 -0.381 0.000 2.043 48 C HN 0.566 nan 8.230 nan 0.000 0.472 49 Y N 0.380 120.547 120.300 -0.222 0.000 2.293 49 Y HA -0.150 4.400 4.550 0.000 0.000 0.291 49 Y C 2.903 178.692 175.900 -0.185 0.000 1.137 49 Y CA 1.402 59.398 58.100 -0.174 0.000 1.202 49 Y CB -0.286 38.051 38.460 -0.204 0.000 0.990 49 Y HN 0.399 nan 8.280 nan 0.000 0.537 50 Q N 0.547 120.255 119.800 -0.154 0.000 2.079 50 Q HA -0.181 4.159 4.340 0.000 0.000 0.200 50 Q C 2.621 178.569 176.000 -0.087 0.000 0.974 50 Q CA 1.911 57.598 55.803 -0.194 0.000 0.840 50 Q CB -0.467 28.061 28.738 -0.349 0.000 0.898 50 Q HN 0.598 nan 8.270 nan 0.000 0.430 51 K N 1.066 121.425 120.400 -0.068 0.000 2.025 51 K HA -0.046 4.274 4.320 0.000 0.000 0.207 51 K C 1.571 178.182 176.600 0.018 0.000 1.049 51 K CA 0.993 57.267 56.287 -0.021 0.000 0.933 51 K CB -1.023 31.468 32.500 -0.016 0.000 0.714 51 K HN 0.207 nan 8.250 nan 0.000 0.438 55 D N 4.287 124.699 120.400 0.020 0.000 2.399 55 D HA 0.205 4.845 4.640 0.000 0.000 0.241 55 D C -2.043 174.273 176.300 0.027 0.000 1.133 55 D CA -0.747 53.267 54.000 0.023 0.000 0.890 55 D CB 0.464 41.283 40.800 0.033 0.000 1.201 55 D HN 0.002 nan 8.370 nan 0.000 0.432 56 P HA 0.098 nan 4.420 nan 0.000 0.272 56 P C 1.118 178.429 177.300 0.018 0.000 1.230 56 P CA -0.434 62.675 63.100 0.016 0.000 0.788 56 P CB 0.311 32.014 31.700 0.004 0.000 0.949 57 I N -0.990 119.591 120.570 0.019 0.000 2.761 57 I HA -0.031 4.139 4.170 0.000 0.000 0.266 57 I C 1.451 177.559 176.117 -0.015 0.000 1.239 57 I CA 2.030 63.346 61.300 0.027 0.000 1.451 57 I CB -2.421 35.598 38.000 0.031 0.000 1.096 57 I HN 0.657 nan 8.210 nan 0.000 0.465 58 Q N -1.511 118.263 119.800 -0.043 0.000 2.453 58 Q HA 0.008 4.349 4.340 0.000 0.000 0.330 58 Q C 0.626 176.539 176.000 -0.146 0.000 1.417 58 Q CA 1.878 57.619 55.803 -0.103 0.000 0.902 58 Q CB -3.057 nan 28.738 nan 0.000 1.154 58 Q HN 2.619 nan 8.270 nan 0.000 0.395 59 Q N -0.793 118.960 119.800 -0.078 0.000 2.684 59 Q HA 0.718 5.059 4.340 0.000 0.000 0.233 59 Q C 1.251 177.203 176.000 -0.079 0.000 1.352 59 Q CA 1.036 56.803 55.803 -0.061 0.000 0.872 59 Q CB -1.336 nan 28.738 nan 0.000 1.674 59 Q HN 2.578 nan 8.270 nan 0.000 0.558 60 A N 0.123 122.873 122.820 -0.118 0.000 2.060 60 A HA 0.213 4.533 4.320 0.000 0.000 0.267 60 A C 0.487 178.010 177.584 -0.103 0.000 1.378 60 A CA 0.742 52.680 52.037 -0.165 0.000 0.733 60 A CB -2.255 nan 19.000 nan 0.000 1.188 60 A HN 2.306 nan 8.150 nan 0.000 0.311 61 E N 0.228 120.401 120.200 -0.046 0.000 2.585 61 E HA 0.540 4.890 4.350 0.000 0.000 0.252 61 E C 1.778 178.382 176.600 0.007 0.000 0.981 61 E CA 1.152 57.547 56.400 -0.008 0.000 0.943 61 E CB 0.073 nan 29.700 nan 0.000 0.923 61 E HN 2.873 nan 8.360 nan 0.000 0.486 62 G N -0.317 108.511 108.800 0.047 0.000 2.346 62 G HA2 0.291 4.252 3.960 0.000 0.000 0.294 62 G HA3 0.291 4.252 3.960 0.000 0.000 0.294 62 G C -0.833 174.151 174.900 0.140 0.000 1.294 62 G CA -0.270 44.871 45.100 0.069 0.000 0.962 62 G HN 1.215 nan 8.290 nan 0.000 0.508 63 V N 1.243 121.224 119.914 0.112 0.000 2.427 63 V HA 0.789 4.909 4.120 0.000 0.000 0.286 63 V C -0.222 175.957 176.094 0.142 0.000 1.034 63 V CA -0.164 62.191 62.300 0.093 0.000 0.893 63 V CB 0.697 32.523 31.823 0.004 0.000 0.982 63 V HN 1.333 nan 8.190 nan 0.000 0.452 64 Y N 2.065 122.311 120.300 -0.091 0.000 2.597 64 Y HA 0.733 5.283 4.550 0.000 0.000 0.340 64 Y C -0.622 175.150 175.900 -0.213 0.000 1.097 64 Y CA -1.721 56.297 58.100 -0.137 0.000 1.037 64 Y CB 0.736 39.143 38.460 -0.088 0.000 1.305 64 Y HN 0.440 nan 8.280 nan 0.000 0.463 65 c N 2.806 121.202 118.600 -0.340 0.000 2.369 65 c HA 0.411 4.982 4.570 0.000 0.000 0.358 65 c C 0.116 174.044 174.090 -0.270 0.000 1.274 65 c CA -0.469 55.454 56.329 -0.678 0.000 1.935 65 c CB -0.654 40.869 42.510 -1.644 0.000 2.431 65 c HN 0.860 nan 8.230 nan 0.000 0.545 66 N N 2.353 120.986 118.700 -0.111 0.000 2.508 66 N HA 0.206 4.946 4.740 0.000 0.000 0.264 66 N C 0.111 175.910 175.510 0.481 0.000 1.216 66 N CA -0.327 52.849 53.050 0.210 0.000 0.943 66 N CB 0.539 39.117 38.487 0.153 0.000 1.113 66 N HN 0.588 nan 8.380 nan 0.000 0.447 67 R N 0.215 120.964 120.500 0.415 0.000 2.523 67 R HA 0.046 4.386 4.340 0.000 0.000 0.281 67 R C -0.264 176.270 176.300 0.391 0.000 0.969 67 R CA 0.263 56.606 56.100 0.405 0.000 1.093 67 R CB -0.320 30.143 30.300 0.270 0.000 0.917 67 R HN 0.429 nan 8.270 nan 0.000 0.408 68 T N 2.426 117.206 114.554 0.377 0.000 2.843 68 T HA 0.364 4.714 4.350 0.000 0.000 0.302 68 T C -1.867 172.992 174.700 0.264 0.000 1.232 68 T CA -0.816 61.450 62.100 0.275 0.000 1.009 68 T CB 1.382 70.361 68.868 0.186 0.000 1.254 68 T HN 0.679 nan 8.240 nan 0.000 0.504 69 W N 4.732 126.010 121.300 -0.036 0.000 2.361 69 W HA 0.331 4.991 4.660 0.000 0.000 0.314 69 W C -0.214 176.319 176.519 0.024 0.000 1.041 69 W CA -0.775 56.508 57.345 -0.103 0.000 1.241 69 W CB 1.243 30.443 29.460 -0.433 0.000 1.279 69 W HN 0.903 nan 8.180 nan 0.000 0.436 70 D N 2.864 123.010 120.400 -0.422 0.000 2.339 70 D HA 0.157 4.797 4.640 0.000 0.000 0.217 70 D C 1.530 177.443 176.300 -0.644 0.000 1.050 70 D CA 0.671 54.461 54.000 -0.350 0.000 0.856 70 D CB 0.273 41.056 40.800 -0.028 0.000 0.922 70 D HN 0.718 nan 8.370 nan 0.000 0.518 71 G N -0.617 107.233 108.800 -1.583 0.000 2.232 71 G HA2 -0.279 3.681 3.960 0.000 0.000 0.226 71 G HA3 -0.279 3.681 3.960 0.000 0.000 0.226 71 G C 0.650 174.648 174.900 -1.504 0.000 0.996 71 G CA 0.079 44.340 45.100 -1.398 0.000 0.626 71 G HN 0.352 nan 8.290 nan 0.000 0.509 72 W N -0.066 120.693 121.300 -0.901 0.000 3.792 72 W HA 0.671 5.331 4.660 0.000 0.000 0.217 72 W C 0.938 177.377 176.519 -0.133 0.000 1.098 72 W CA -0.333 56.848 57.345 -0.272 0.000 1.657 72 W CB 0.551 29.916 29.460 -0.157 0.000 0.773 72 W HN 0.133 nan 8.180 nan 0.000 0.836 73 L N 0.362 121.554 121.223 -0.051 0.000 2.333 73 L HA 0.508 4.848 4.340 0.000 0.000 0.263 73 L C -0.692 176.126 176.870 -0.087 0.000 1.014 73 L CA -1.073 53.773 54.840 0.009 0.000 0.820 73 L CB 2.109 44.084 42.059 -0.140 0.000 1.352 73 L HN -0.209 nan 8.230 nan 0.000 0.421 74 C N 0.633 119.916 119.300 -0.028 0.000 2.350 74 C HA 0.664 5.124 4.460 0.000 0.000 0.348 74 C C -1.142 173.632 174.990 -0.360 0.000 1.260 74 C CA -0.562 58.475 59.018 0.032 0.000 1.966 74 C CB -0.094 27.712 27.740 0.109 0.000 2.380 74 C HN 0.676 nan 8.230 nan 0.000 0.535 75 W N 5.531 126.872 121.300 0.068 0.000 2.739 75 W HA 0.441 5.102 4.660 0.000 0.000 0.331 75 W C -0.008 176.627 176.519 0.194 0.000 1.049 75 W CA -0.469 56.924 57.345 0.080 0.000 1.234 75 W CB 0.867 30.273 29.460 -0.089 0.000 1.404 75 W HN 0.640 nan 8.180 nan 0.000 0.477 76 N N 1.488 120.432 118.700 0.407 0.000 2.379 76 N HA 0.118 4.858 4.740 0.000 0.000 0.260 76 N C -0.437 175.317 175.510 0.407 0.000 1.254 76 N CA -0.288 52.953 53.050 0.319 0.000 0.958 76 N CB 0.395 39.005 38.487 0.205 0.000 1.208 76 N HN 0.348 nan 8.380 nan 0.000 0.532 77 D N 0.199 120.775 120.400 0.294 0.000 2.425 77 D HA 0.114 4.754 4.640 0.000 0.000 0.247 77 D C -0.339 176.078 176.300 0.195 0.000 1.147 77 D CA 0.277 54.447 54.000 0.282 0.000 0.879 77 D CB 0.973 41.907 40.800 0.223 0.000 1.179 77 D HN -0.032 nan 8.370 nan 0.000 0.456 78 V N 1.187 121.179 119.914 0.130 0.000 2.876 78 V HA 0.559 4.679 4.120 0.000 0.000 0.312 78 V C -0.592 175.506 176.094 0.007 0.000 1.085 78 V CA -0.825 61.508 62.300 0.054 0.000 0.945 78 V CB 2.042 33.914 31.823 0.082 0.000 1.017 78 V HN 0.707 nan 8.190 nan 0.000 0.428 79 A N 4.537 127.368 122.820 0.019 0.000 2.531 79 A HA 0.635 4.955 4.320 0.000 0.000 0.236 79 A C 0.737 178.303 177.584 -0.030 0.000 1.062 79 A CA 0.604 52.651 52.037 0.017 0.000 0.760 79 A CB 0.063 19.070 19.000 0.012 0.000 0.995 79 A HN 1.969 nan 8.150 nan 0.000 0.501 80 A N 1.636 124.439 122.820 -0.028 0.000 2.531 80 A HA 0.484 4.804 4.320 0.000 0.000 0.236 80 A C 1.548 179.111 177.584 -0.034 0.000 1.062 80 A CA 0.684 52.687 52.037 -0.058 0.000 0.760 80 A CB -0.682 18.293 19.000 -0.042 0.000 0.995 80 A HN 2.813 nan 8.150 nan 0.000 0.501 81 G N 1.355 110.135 108.800 -0.034 0.000 2.246 81 G HA2 0.024 3.984 3.960 0.000 0.000 0.273 81 G HA3 0.024 3.984 3.960 0.000 0.000 0.273 81 G C 0.295 175.192 174.900 -0.005 0.000 1.055 81 G CA 1.120 46.214 45.100 -0.011 0.000 0.851 81 G HN 2.519 nan 8.290 nan 0.000 0.500 82 T N -3.246 111.304 114.554 -0.007 0.000 2.906 82 T HA 0.711 5.061 4.350 0.000 0.000 0.295 82 T C -0.654 174.062 174.700 0.026 0.000 1.075 82 T CA -0.289 61.817 62.100 0.010 0.000 1.005 82 T CB 2.802 71.680 68.868 0.017 0.000 1.136 82 T HN 0.437 nan 8.240 nan 0.000 0.498 83 E N 1.563 121.783 120.200 0.034 0.000 2.133 83 E HA 0.524 4.874 4.350 0.000 0.000 0.274 83 E C -0.444 176.203 176.600 0.078 0.000 0.930 83 E CA -0.625 55.796 56.400 0.035 0.000 0.770 83 E CB 1.250 30.951 29.700 0.000 0.000 1.104 83 E HN 0.666 nan 8.360 nan 0.000 0.403 87 L N 0.375 121.546 121.223 -0.086 0.000 2.436 87 L HA 0.470 4.810 4.340 0.000 0.000 0.265 87 L C 0.542 177.367 176.870 -0.075 0.000 1.168 87 L CA -0.400 54.399 54.840 -0.069 0.000 0.815 87 L CB 0.016 42.041 42.059 -0.057 0.000 1.109 87 L HN 0.852 nan 8.230 nan 0.000 0.462 88 c N 3.200 121.765 118.600 -0.058 0.000 2.611 88 c HA 0.393 4.963 4.570 0.000 0.000 0.416 88 c C -1.405 172.672 174.090 -0.020 0.000 1.366 88 c CA -0.571 55.751 56.329 -0.012 0.000 1.761 88 c CB -0.485 41.989 42.510 -0.060 0.000 2.619 88 c HN 0.904 nan 8.230 nan 0.000 0.606 89 P HA 0.121 nan 4.420 nan 0.000 0.271 89 P C -0.192 176.904 177.300 -0.339 0.000 1.218 89 P CA 0.215 63.056 63.100 -0.432 0.000 0.780 89 P CB 0.586 31.634 31.700 -1.087 0.000 0.901 90 D N 1.212 121.425 120.400 -0.311 0.000 2.504 90 D HA -0.069 4.571 4.640 0.000 0.000 0.243 90 D C 0.459 176.663 176.300 -0.160 0.000 1.203 90 D CA -0.127 53.791 54.000 -0.137 0.000 0.847 90 D CB -0.712 40.056 40.800 -0.054 0.000 0.973 90 D HN 0.201 nan 8.370 nan 0.000 0.490 91 Y N 0.068 120.111 120.300 -0.428 0.000 2.373 91 Y HA 0.167 4.717 4.550 0.000 0.000 0.293 91 Y C 0.439 175.688 175.900 -1.084 0.000 1.129 91 Y CA -0.348 57.235 58.100 -0.862 0.000 1.226 91 Y CB -0.507 37.116 38.460 -1.394 0.000 1.000 91 Y HN -0.042 nan 8.280 nan 0.000 0.549 92 F N -2.348 117.525 119.950 -0.127 0.000 2.563 92 F HA 0.551 5.078 4.527 0.000 0.000 0.316 92 F C 1.249 177.045 175.800 -0.006 0.000 1.076 92 F CA -0.743 57.161 58.000 -0.160 0.000 0.921 92 F CB 1.013 39.740 39.000 -0.456 0.000 1.209 92 F HN -0.249 nan 8.300 nan 0.000 0.462 93 Q N 0.313 120.226 119.800 0.188 0.000 2.170 93 Q HA -0.120 4.220 4.340 0.000 0.000 0.203 93 Q C 0.886 176.983 176.000 0.161 0.000 0.976 93 Q CA 2.184 58.068 55.803 0.136 0.000 0.858 93 Q CB -0.626 28.170 28.738 0.097 0.000 0.907 93 Q HN 0.684 nan 8.270 nan 0.000 0.433 94 D N -1.420 119.106 120.400 0.209 0.000 2.328 94 D HA 0.177 4.817 4.640 0.000 0.000 0.221 94 D C -0.900 175.596 176.300 0.326 0.000 1.072 94 D CA -0.203 53.922 54.000 0.209 0.000 0.850 94 D CB -0.059 40.831 40.800 0.151 0.000 0.922 94 D HN 0.403 nan 8.370 nan 0.000 0.516 95 F N 1.397 121.402 119.950 0.092 0.000 2.411 95 F HA 0.168 4.696 4.527 0.000 0.000 0.355 95 F C 0.719 176.537 175.800 0.029 0.000 1.117 95 F CA -1.626 56.419 58.000 0.073 0.000 1.139 95 F CB 0.936 40.015 39.000 0.132 0.000 1.120 95 F HN -0.299 nan 8.300 nan 0.000 0.493 96 D N 6.801 127.219 120.400 0.030 0.000 2.336 96 D HA 0.177 4.817 4.640 0.000 0.000 0.249 96 D C -1.670 174.628 176.300 -0.003 0.000 1.213 96 D CA -2.212 51.792 54.000 0.007 0.000 0.870 96 D CB 1.267 42.047 40.800 -0.033 0.000 1.076 96 D HN 0.182 nan 8.370 nan 0.000 0.483 97 P HA -0.032 nan 4.420 nan 0.000 0.234 97 P C 0.923 178.210 177.300 -0.021 0.000 1.167 97 P CA 0.572 63.671 63.100 -0.001 0.000 0.763 97 P CB 0.153 31.854 31.700 0.002 0.000 0.835 98 S N -0.835 114.851 115.700 -0.023 0.000 2.478 98 S HA 0.020 4.490 4.470 0.000 0.000 0.222 98 S C 1.270 175.847 174.600 -0.039 0.000 1.008 98 S CA 0.320 58.505 58.200 -0.026 0.000 0.928 98 S CB -0.249 62.939 63.200 -0.019 0.000 0.781 98 S HN 0.011 nan 8.310 nan 0.000 0.518 99 E N 1.201 121.368 120.200 -0.055 0.000 2.369 99 E HA 0.335 4.685 4.350 0.000 0.000 0.255 99 E C -0.598 175.954 176.600 -0.079 0.000 1.172 99 E CA 0.099 56.454 56.400 -0.075 0.000 0.932 99 E CB 0.627 30.262 29.700 -0.108 0.000 1.040 99 E HN 0.352 nan 8.360 nan 0.000 0.454 100 K N 0.196 120.546 120.400 -0.084 0.000 2.259 100 K HA 0.471 4.791 4.320 0.000 0.000 0.249 100 K C -0.937 175.596 176.600 -0.110 0.000 0.942 100 K CA -0.791 55.450 56.287 -0.077 0.000 0.816 100 K CB 2.000 34.472 32.500 -0.047 0.000 1.155 100 K HN 0.120 nan 8.250 nan 0.000 0.428 101 V N 1.945 121.796 119.914 -0.105 0.000 2.398 101 V HA 0.322 4.442 4.120 0.000 0.000 0.286 101 V C 0.058 176.140 176.094 -0.021 0.000 1.026 101 V CA -0.697 61.494 62.300 -0.180 0.000 0.868 101 V CB 1.332 32.996 31.823 -0.264 0.000 0.982 101 V HN 0.967 nan 8.190 nan 0.000 0.443 102 T N 1.975 116.440 114.554 -0.148 0.000 2.885 102 T HA 0.720 5.070 4.350 0.000 0.000 0.285 102 T C -0.831 173.651 174.700 -0.363 0.000 1.019 102 T CA -0.846 61.174 62.100 -0.133 0.000 1.010 102 T CB 1.979 70.780 68.868 -0.111 0.000 1.022 102 T HN 0.616 nan 8.240 nan 0.000 0.466 103 K N 2.021 122.146 120.400 -0.459 0.000 2.541 103 K HA 0.673 4.993 4.320 0.000 0.000 0.250 103 K C -0.703 175.806 176.600 -0.152 0.000 0.950 103 K CA -0.725 55.189 56.287 -0.621 0.000 0.805 103 K CB 1.482 33.015 32.500 -1.612 0.000 1.166 103 K HN 0.875 nan 8.250 nan 0.000 0.430 104 I N 2.499 123.059 120.570 -0.017 0.000 2.396 104 I HA 0.386 4.556 4.170 0.000 0.000 0.292 104 I C -0.109 176.183 176.117 0.292 0.000 0.999 104 I CA -0.749 60.609 61.300 0.097 0.000 1.310 104 I CB 0.681 38.668 38.000 -0.022 0.000 1.404 104 I HN 0.868 nan 8.210 nan 0.000 0.496 105 c N 5.222 123.895 118.600 0.121 0.000 2.329 105 c HA 0.656 5.226 4.570 0.000 0.000 0.329 105 c C 0.302 174.380 174.090 -0.020 0.000 1.275 105 c CA -0.621 55.655 56.329 -0.089 0.000 1.726 105 c CB -0.033 42.238 42.510 -0.397 0.000 2.291 105 c HN 0.975 nan 8.230 nan 0.000 0.514 106 D N 1.724 122.117 120.400 -0.011 0.000 2.362 106 D HA 0.060 4.700 4.640 0.000 0.000 0.238 106 D C 1.354 177.637 176.300 -0.028 0.000 1.212 106 D CA 0.327 54.333 54.000 0.010 0.000 0.902 106 D CB 0.781 41.576 40.800 -0.008 0.000 1.180 106 D HN 0.786 nan 8.370 nan 0.000 0.445 107 Q N 0.279 120.073 119.800 -0.010 0.000 2.369 107 Q HA -0.114 4.226 4.340 0.000 0.000 0.206 107 Q C 0.131 176.112 176.000 -0.031 0.000 0.963 107 Q CA 0.943 56.736 55.803 -0.017 0.000 0.894 107 Q CB 0.156 28.891 28.738 -0.005 0.000 0.965 107 Q HN 0.352 nan 8.270 nan 0.000 0.475 108 D N 0.774 121.151 120.400 -0.038 0.000 2.348 108 D HA 0.079 4.719 4.640 0.000 0.000 0.211 108 D C 0.824 177.071 176.300 -0.088 0.000 0.998 108 D CA 1.056 55.026 54.000 -0.050 0.000 0.873 108 D CB 0.503 41.280 40.800 -0.039 0.000 0.925 108 D HN 0.533 nan 8.370 nan 0.000 0.524 109 G N 1.297 110.025 108.800 -0.120 0.000 2.149 109 G HA2 -0.231 3.729 3.960 0.000 0.000 0.235 109 G HA3 -0.231 3.729 3.960 0.000 0.000 0.235 109 G C -0.086 174.660 174.900 -0.257 0.000 1.018 109 G CA -0.393 44.584 45.100 -0.205 0.000 0.728 109 G HN 0.180 nan 8.290 nan 0.000 0.508 110 N N -0.358 118.236 118.700 -0.178 0.000 2.342 110 N HA 0.437 5.178 4.740 0.000 0.000 0.293 110 N C 0.047 175.532 175.510 -0.042 0.000 1.026 110 N CA -0.507 52.476 53.050 -0.112 0.000 0.857 110 N CB 0.934 39.403 38.487 -0.030 0.000 1.256 110 N HN 0.312 nan 8.380 nan 0.000 0.484 111 W N 1.423 122.732 121.300 0.014 0.000 2.193 111 W HA 0.097 4.757 4.660 0.000 0.000 0.338 111 W C 1.040 177.608 176.519 0.083 0.000 1.310 111 W CA -0.587 56.778 57.345 0.034 0.000 1.243 111 W CB 0.260 29.724 29.460 0.008 0.000 1.165 111 W HN 0.382 nan 8.180 nan 0.000 0.566 112 F N 4.397 124.524 119.950 0.295 0.000 2.629 112 F HA 0.088 4.615 4.527 0.000 0.000 0.377 112 F C 0.483 176.406 175.800 0.205 0.000 1.101 112 F CA 0.177 58.291 58.000 0.191 0.000 1.301 112 F CB 0.363 39.467 39.000 0.175 0.000 1.062 112 F HN 0.261 nan 8.300 nan 0.000 0.583 113 R N 4.438 124.603 120.500 -0.560 0.000 2.637 113 R HA 0.182 4.522 4.340 0.000 0.000 0.291 113 R C -0.609 175.265 176.300 -0.709 0.000 0.963 113 R CA -1.145 54.737 56.100 -0.364 0.000 0.901 113 R CB 1.142 31.337 30.300 -0.175 0.000 1.160 113 R HN 0.652 nan 8.270 nan 0.000 0.457 114 H N 5.030 123.918 119.070 -0.303 0.000 3.034 114 H HA 0.001 4.557 4.556 0.000 0.000 0.324 114 H C -1.468 173.689 175.328 -0.284 0.000 1.015 114 H CA -0.937 54.930 56.048 -0.301 0.000 1.429 114 H CB 1.266 30.917 29.762 -0.186 0.000 1.429 114 H HN 0.408 nan 8.280 nan 0.000 0.585 115 P HA -0.102 nan 4.420 nan 0.000 0.218 115 P C 0.924 178.227 177.300 0.005 0.000 1.149 115 P CA 1.518 64.507 63.100 -0.186 0.000 0.817 115 P CB 0.198 31.767 31.700 -0.219 0.000 0.785 116 A N 0.618 123.580 122.820 0.238 0.000 1.878 116 A HA -0.042 4.278 4.320 0.000 0.000 0.213 116 A C 2.346 179.976 177.584 0.077 0.000 1.192 116 A CA 1.844 53.976 52.037 0.159 0.000 0.619 116 A CB -1.058 18.043 19.000 0.169 0.000 0.837 116 A HN 0.358 nan 8.150 nan 0.000 0.446 117 S N -1.920 113.820 115.700 0.067 0.000 2.492 117 S HA 0.066 4.536 4.470 0.000 0.000 0.218 117 S C 0.883 175.491 174.600 0.014 0.000 1.016 117 S CA 0.904 59.094 58.200 -0.017 0.000 0.916 117 S CB -0.114 63.021 63.200 -0.108 0.000 0.791 117 S HN 0.602 nan 8.310 nan 0.000 0.513 118 N N 0.727 119.447 118.700 0.033 0.000 2.878 118 N HA -0.193 4.548 4.740 0.000 0.000 0.247 118 N C 0.075 175.605 175.510 0.033 0.000 1.021 118 N CA 1.300 54.354 53.050 0.006 0.000 0.873 118 N CB -2.177 36.306 38.487 -0.006 0.000 1.128 118 N HN 0.875 nan 8.380 nan 0.000 0.571 119 R N 0.013 120.557 120.500 0.074 0.000 2.543 119 R HA 0.542 4.882 4.340 0.000 0.000 0.277 119 R C 0.495 176.896 176.300 0.168 0.000 1.074 119 R CA 0.723 56.890 56.100 0.111 0.000 1.076 119 R CB -0.315 30.058 30.300 0.122 0.000 0.993 119 R HN 0.317 nan 8.270 nan 0.000 0.459 120 T N 2.338 116.981 114.554 0.149 0.000 2.829 120 T HA 0.179 4.529 4.350 0.000 0.000 0.293 120 T C -0.720 174.137 174.700 0.261 0.000 0.970 120 T CA 0.647 62.849 62.100 0.169 0.000 1.168 120 T CB -0.155 68.777 68.868 0.106 0.000 0.911 120 T HN 0.645 nan 8.240 nan 0.000 0.535 121 W N 3.181 124.568 121.300 0.144 0.000 2.656 121 W HA 0.482 5.142 4.660 0.000 0.000 0.327 121 W C -0.635 175.979 176.519 0.158 0.000 1.041 121 W CA -0.538 56.939 57.345 0.221 0.000 1.229 121 W CB 1.408 31.091 29.460 0.372 0.000 1.397 121 W HN 0.470 nan 8.180 nan 0.000 0.479 122 T N 4.909 119.099 114.554 -0.606 0.000 2.855 122 T HA 0.164 4.514 4.350 0.000 0.000 0.281 122 T C -0.607 173.294 174.700 -1.330 0.000 1.007 122 T CA -0.713 60.932 62.100 -0.759 0.000 1.009 122 T CB 1.083 69.693 68.868 -0.430 0.000 0.983 122 T HN 0.301 nan 8.240 nan 0.000 0.455 123 N N 1.745 119.811 118.700 -1.057 0.000 2.482 123 N HA 0.160 4.900 4.740 0.000 0.000 0.242 123 N C -0.675 174.483 175.510 -0.586 0.000 1.100 123 N CA -0.139 52.406 53.050 -0.842 0.000 0.946 123 N CB 0.050 38.316 38.487 -0.368 0.000 1.227 123 N HN 0.610 nan 8.380 nan 0.000 0.508 124 Y N 0.266 120.364 120.300 -0.337 0.000 2.507 124 Y HA 0.033 4.583 4.550 0.000 0.000 0.254 124 Y C 2.185 177.962 175.900 -0.204 0.000 1.171 124 Y CA -0.025 57.940 58.100 -0.224 0.000 1.238 124 Y CB 0.404 38.753 38.460 -0.184 0.000 1.148 124 Y HN 0.493 nan 8.280 nan 0.000 0.525 125 T N -2.774 111.775 114.554 -0.008 0.000 2.881 125 T HA -0.184 4.167 4.350 0.000 0.000 0.270 125 T C 1.574 176.236 174.700 -0.065 0.000 1.068 125 T CA 1.162 63.271 62.100 0.015 0.000 1.131 125 T CB 0.032 68.963 68.868 0.105 0.000 0.871 125 T HN 0.155 nan 8.240 nan 0.000 0.479 126 Q N 0.009 119.745 119.800 -0.106 0.000 2.435 126 Q HA 0.158 4.498 4.340 0.000 0.000 0.207 126 Q C 2.523 178.397 176.000 -0.210 0.000 0.956 126 Q CA 0.422 56.149 55.803 -0.126 0.000 0.917 126 Q CB -0.855 27.823 28.738 -0.100 0.000 0.997 126 Q HN 0.680 nan 8.270 nan 0.000 0.497 127 c N 0.503 118.882 118.600 -0.368 0.000 2.453 127 c HA -0.046 4.524 4.570 0.000 0.000 0.277 127 c C 1.650 175.400 174.090 -0.567 0.000 1.262 127 c CA 0.065 55.985 56.329 -0.682 0.000 1.718 127 c CB -1.014 40.578 42.510 -1.530 0.000 2.031 127 c HN 0.507 nan 8.230 nan 0.000 0.480 128 N N 0.000 118.460 118.700 -0.401 0.000 1.763 128 N HA 0.000 4.740 4.740 0.000 0.000 0.220 128 N CA 0.000 52.969 53.050 -0.135 0.000 0.885 128 N CB 0.000 38.477 38.487 -0.016 0.000 1.341 128 N HN 0.000 nan 8.380 nan 0.000 0.667