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 1eqt_1_A DATA FIRST_RESID 2 DATA SEQUENCE GYSSDTTPcc FAYIARPMPR AHIKEYFYTS GKcSNPAVVF VTRKNRQVcA DATA SEQUENCE NPEKKWVREY INSLEMS 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.948 174.900 0.081 0.000 0.946 2 G CA 0.000 45.138 45.100 0.063 0.000 0.502 3 Y N 1.238 121.539 120.300 0.002 0.000 2.805 3 Y HA 0.720 5.270 4.550 0.001 0.000 0.321 3 Y C 1.055 176.956 175.900 0.001 0.000 1.203 3 Y CA -0.509 57.591 58.100 0.001 0.000 1.165 3 Y CB 1.789 40.250 38.460 0.003 0.000 1.371 3 Y HN 0.482 nan 8.280 nan 0.000 0.564 4 S N 0.558 116.441 115.700 0.306 0.000 2.563 4 S HA 0.009 4.479 4.470 0.000 0.000 0.284 4 S C 0.525 175.209 174.600 0.141 0.000 1.331 4 S CA 0.390 58.691 58.200 0.169 0.000 1.047 4 S CB 0.427 63.738 63.200 0.185 0.000 0.859 4 S HN 0.605 nan 8.310 nan 0.000 0.514 5 S N 0.530 116.276 115.700 0.077 0.000 2.572 5 S HA 0.161 4.631 4.470 0.000 0.000 0.228 5 S C -0.135 174.494 174.600 0.048 0.000 0.963 5 S CA -0.558 57.676 58.200 0.058 0.000 0.939 5 S CB -0.030 63.193 63.200 0.039 0.000 0.804 5 S HN 0.589 nan 8.310 nan 0.000 0.480 6 D N 3.479 123.913 120.400 0.056 0.000 2.329 6 D HA 0.260 4.900 4.640 0.000 0.000 0.246 6 D C 0.631 176.957 176.300 0.044 0.000 1.111 6 D CA 0.204 54.230 54.000 0.042 0.000 0.941 6 D CB 1.413 42.236 40.800 0.037 0.000 1.169 6 D HN 0.415 nan 8.370 nan 0.000 0.441 7 T N -1.679 112.896 114.554 0.035 0.000 2.802 7 T HA 0.331 4.682 4.350 0.000 0.000 0.305 7 T C 0.301 175.023 174.700 0.037 0.000 1.053 7 T CA -0.432 61.691 62.100 0.038 0.000 1.058 7 T CB 1.220 70.112 68.868 0.039 0.000 0.988 7 T HN 0.262 nan 8.240 nan 0.000 0.539 8 T N 1.725 116.303 114.554 0.041 0.000 2.933 8 T HA 0.568 4.918 4.350 0.000 0.000 0.305 8 T C -2.837 171.898 174.700 0.058 0.000 1.092 8 T CA -1.425 60.697 62.100 0.038 0.000 1.008 8 T CB 1.210 70.092 68.868 0.024 0.000 1.102 8 T HN 0.760 nan 8.240 nan 0.000 0.469 9 P HA 0.505 nan 4.420 nan 0.000 0.276 9 P C -0.872 176.473 177.300 0.074 0.000 1.235 9 P CA -0.314 62.850 63.100 0.106 0.000 0.772 9 P CB 0.256 32.057 31.700 0.169 0.000 0.871 10 c N 2.236 120.854 118.600 0.030 0.000 2.719 10 c HA 0.577 5.147 4.570 0.000 0.000 0.327 10 c C 0.255 174.188 174.090 -0.262 0.000 1.238 10 c CA -0.277 55.969 56.329 -0.138 0.000 1.727 10 c CB 1.860 44.243 42.510 -0.211 0.000 2.256 10 c HN 0.636 nan 8.230 nan 0.000 0.489 11 c N 0.863 119.185 118.600 -0.464 0.000 2.411 11 c HA 0.601 5.171 4.570 0.000 0.000 0.330 11 c C 0.303 173.895 174.090 -0.829 0.000 1.224 11 c CA -0.262 55.812 56.329 -0.424 0.000 1.770 11 c CB -0.167 42.227 42.510 -0.195 0.000 2.297 11 c HN 0.937 nan 8.230 nan 0.000 0.507 12 F N 1.013 120.890 119.950 -0.122 0.000 2.798 12 F HA 0.490 5.017 4.527 0.000 0.000 0.328 12 F C 0.945 176.600 175.800 -0.241 0.000 1.098 12 F CA 0.196 58.101 58.000 -0.158 0.000 1.172 12 F CB 0.210 39.158 39.000 -0.086 0.000 1.072 12 F HN 0.676 nan 8.300 nan 0.000 0.555 13 A N -0.774 121.932 122.820 -0.190 0.000 2.604 13 A HA 0.713 5.033 4.320 0.000 0.000 0.295 13 A C -2.075 175.364 177.584 -0.241 0.000 1.067 13 A CA -0.491 51.398 52.037 -0.247 0.000 0.683 13 A CB 0.851 19.823 19.000 -0.046 0.000 1.281 13 A HN 0.013 nan 8.150 nan 0.000 0.407 14 Y N 0.318 120.642 120.300 0.040 0.000 2.387 14 Y HA 0.567 5.117 4.550 0.000 0.000 0.336 14 Y C 0.455 176.411 175.900 0.093 0.000 1.067 14 Y CA -1.304 56.823 58.100 0.045 0.000 1.114 14 Y CB 1.385 39.861 38.460 0.026 0.000 1.208 14 Y HN 0.682 nan 8.280 nan 0.000 0.458 15 I N 2.245 122.998 120.570 0.305 0.000 2.710 15 I HA 0.128 4.298 4.170 0.000 0.000 0.286 15 I C 1.086 177.361 176.117 0.263 0.000 1.181 15 I CA 0.626 62.075 61.300 0.248 0.000 1.430 15 I CB 0.821 38.980 38.000 0.265 0.000 1.367 15 I HN 0.847 nan 8.210 nan 0.000 0.577 16 A N 7.813 130.729 122.820 0.159 0.000 1.898 16 A HA 0.117 4.437 4.320 0.000 0.000 0.214 16 A C 0.944 178.573 177.584 0.075 0.000 1.183 16 A CA 0.889 53.003 52.037 0.129 0.000 0.622 16 A CB -0.061 18.982 19.000 0.071 0.000 0.824 16 A HN 0.663 nan 8.150 nan 0.000 0.444 17 R N -0.476 119.999 120.500 -0.042 0.000 2.711 17 R HA 0.482 4.823 4.340 0.000 0.000 0.284 17 R C -3.175 172.779 176.300 -0.577 0.000 0.968 17 R CA -2.597 53.352 56.100 -0.252 0.000 0.924 17 R CB -0.236 29.953 30.300 -0.185 0.000 1.162 17 R HN -0.012 nan 8.270 nan 0.000 0.465 18 P HA 0.010 nan 4.420 nan 0.000 0.264 18 P C 0.168 177.028 177.300 -0.733 0.000 1.193 18 P CA 0.323 62.335 63.100 -1.814 0.000 0.763 18 P CB 0.413 31.190 31.700 -1.538 0.000 0.810 19 M N 3.672 122.993 119.600 -0.466 0.000 2.240 19 M HA 0.314 4.794 4.480 0.000 0.000 0.333 19 M C -2.269 173.999 176.300 -0.053 0.000 1.110 19 M CA -1.854 53.384 55.300 -0.104 0.000 1.173 19 M CB -0.640 31.996 32.600 0.059 0.000 1.458 19 M HN 0.086 nan 8.290 nan 0.000 0.458 20 P HA 0.144 nan 4.420 nan 0.000 0.267 20 P C 0.152 177.284 177.300 -0.281 0.000 1.205 20 P CA -0.128 62.827 63.100 -0.242 0.000 0.765 20 P CB 0.564 31.968 31.700 -0.493 0.000 0.828 21 R N 5.063 125.352 120.500 -0.352 0.000 2.105 21 R HA -0.171 4.170 4.340 0.000 0.000 0.239 21 R C 1.751 177.823 176.300 -0.379 0.000 1.135 21 R CA 2.234 57.974 56.100 -0.600 0.000 0.967 21 R CB -1.432 28.454 30.300 -0.689 0.000 0.861 21 R HN 0.484 nan 8.270 nan 0.000 0.442 22 A N -0.515 122.117 122.820 -0.314 0.000 2.172 22 A HA -0.091 4.230 4.320 0.000 0.000 0.216 22 A C 0.928 178.505 177.584 -0.012 0.000 1.154 22 A CA 1.280 53.208 52.037 -0.182 0.000 0.701 22 A CB -0.568 18.324 19.000 -0.180 0.000 0.789 22 A HN 0.469 nan 8.150 nan 0.000 0.465 23 H N -1.108 117.913 119.070 -0.081 0.000 2.551 23 H HA 0.371 4.928 4.556 0.000 0.000 0.271 23 H C -0.202 175.112 175.328 -0.023 0.000 0.984 23 H CA -0.566 55.459 56.048 -0.038 0.000 1.164 23 H CB -0.106 29.643 29.762 -0.022 0.000 1.437 23 H HN 0.392 nan 8.280 nan 0.000 0.550 24 I N 1.492 122.086 120.570 0.041 0.000 2.377 24 I HA 0.146 4.316 4.170 0.000 0.000 0.293 24 I C 1.024 177.169 176.117 0.048 0.000 0.987 24 I CA -0.249 61.072 61.300 0.037 0.000 1.185 24 I CB 1.793 39.742 38.000 -0.086 0.000 1.341 24 I HN 0.063 nan 8.210 nan 0.000 0.455 25 K N 3.539 124.004 120.400 0.108 0.000 2.425 25 K HA 0.453 4.774 4.320 0.000 0.000 0.201 25 K C -0.009 176.679 176.600 0.148 0.000 1.128 25 K CA -0.181 56.167 56.287 0.102 0.000 1.000 25 K CB 0.832 33.383 32.500 0.085 0.000 0.961 25 K HN 0.530 nan 8.250 nan 0.000 0.555 26 E N -0.094 120.235 120.200 0.216 0.000 2.445 26 E HA 0.351 4.702 4.350 0.000 0.000 0.279 26 E C -1.846 174.993 176.600 0.398 0.000 1.018 26 E CA -1.202 55.353 56.400 0.259 0.000 0.816 26 E CB 1.870 31.682 29.700 0.187 0.000 1.356 26 E HN 0.173 nan 8.360 nan 0.000 0.462 27 Y N -0.409 120.001 120.300 0.184 0.000 2.625 27 Y HA 0.785 5.335 4.550 0.000 0.000 0.338 27 Y C -1.689 174.260 175.900 0.081 0.000 1.123 27 Y CA -1.272 56.852 58.100 0.039 0.000 1.046 27 Y CB 1.232 39.653 38.460 -0.065 0.000 1.299 27 Y HN 0.564 nan 8.280 nan 0.000 0.464 28 F N -0.824 118.967 119.950 -0.264 0.000 2.711 28 F HA 0.730 5.257 4.527 0.000 0.000 0.313 28 F C -2.259 173.417 175.800 -0.207 0.000 1.141 28 F CA -2.045 55.745 58.000 -0.349 0.000 0.941 28 F CB 1.048 39.936 39.000 -0.186 0.000 1.349 28 F HN 0.517 nan 8.300 nan 0.000 0.464 29 Y N 0.822 121.188 120.300 0.109 0.000 2.361 29 Y HA 0.509 5.059 4.550 0.000 0.000 0.332 29 Y C 0.841 176.839 175.900 0.164 0.000 1.101 29 Y CA -0.374 57.753 58.100 0.044 0.000 1.137 29 Y CB 1.908 40.395 38.460 0.044 0.000 1.207 29 Y HN 0.843 nan 8.280 nan 0.000 0.463 30 T N -1.048 113.638 114.554 0.220 0.000 2.868 30 T HA 0.148 4.498 4.350 0.000 0.000 0.292 30 T C 0.445 175.228 174.700 0.138 0.000 1.028 30 T CA -0.958 61.261 62.100 0.198 0.000 1.059 30 T CB 1.119 70.031 68.868 0.073 0.000 0.991 30 T HN 0.632 nan 8.240 nan 0.000 0.531 31 S N 0.361 116.113 115.700 0.086 0.000 2.561 31 S HA 0.189 4.659 4.470 0.000 0.000 0.294 31 S C 1.743 176.335 174.600 -0.014 0.000 1.294 31 S CA -0.100 58.111 58.200 0.019 0.000 1.055 31 S CB -0.304 62.884 63.200 -0.021 0.000 0.819 31 S HN 1.011 nan 8.310 nan 0.000 0.503 32 G N 3.779 112.556 108.800 -0.038 0.000 2.559 32 G HA2 -0.111 3.849 3.960 0.000 0.000 0.216 32 G HA3 -0.111 3.849 3.960 0.000 0.000 0.216 32 G C 1.243 176.103 174.900 -0.067 0.000 1.126 32 G CA 0.309 45.378 45.100 -0.051 0.000 0.778 32 G HN 0.819 nan 8.290 nan 0.000 0.543 33 K N -0.539 119.805 120.400 -0.093 0.000 2.288 33 K HA 0.040 4.360 4.320 0.000 0.000 0.201 33 K C 0.859 177.427 176.600 -0.053 0.000 1.048 33 K CA -0.087 56.144 56.287 -0.093 0.000 0.956 33 K CB -0.090 32.324 32.500 -0.142 0.000 0.746 33 K HN 0.259 nan 8.250 nan 0.000 0.461 34 c N 1.357 119.928 118.600 -0.049 0.000 2.657 34 c HA 0.008 4.578 4.570 0.000 0.000 0.404 34 c C 2.293 176.352 174.090 -0.051 0.000 1.291 34 c CA -0.411 55.884 56.329 -0.057 0.000 2.218 34 c CB 1.112 43.561 42.510 -0.101 0.000 2.687 34 c HN 0.520 nan 8.230 nan 0.000 0.634 35 S N 1.707 117.380 115.700 -0.044 0.000 2.402 35 S HA -0.073 4.397 4.470 0.000 0.000 0.229 35 S C 0.400 174.979 174.600 -0.035 0.000 1.021 35 S CA 1.031 59.225 58.200 -0.010 0.000 0.974 35 S CB -0.302 62.937 63.200 0.065 0.000 0.800 35 S HN 0.823 nan 8.310 nan 0.000 0.484 36 N N 2.680 121.320 118.700 -0.100 0.000 2.361 36 N HA 0.494 5.235 4.740 0.000 0.000 0.302 36 N C -3.009 172.490 175.510 -0.017 0.000 1.074 36 N CA -1.721 51.295 53.050 -0.057 0.000 0.850 36 N CB 1.422 39.831 38.487 -0.129 0.000 1.228 36 N HN 0.238 nan 8.380 nan 0.000 0.491 37 P HA 0.326 nan 4.420 nan 0.000 0.271 37 P C -1.324 176.042 177.300 0.109 0.000 1.216 37 P CA -0.316 62.820 63.100 0.060 0.000 0.776 37 P CB 0.920 32.644 31.700 0.041 0.000 0.881 38 A N 2.526 125.405 122.820 0.097 0.000 2.589 38 A HA 0.530 4.850 4.320 0.000 0.000 0.296 38 A C -1.122 176.378 177.584 -0.140 0.000 1.062 38 A CA -0.616 51.437 52.037 0.026 0.000 0.686 38 A CB 1.352 20.385 19.000 0.055 0.000 1.282 38 A HN 0.282 nan 8.150 nan 0.000 0.404 39 V N 1.220 120.894 119.914 -0.400 0.000 2.539 39 V HA 0.539 4.659 4.120 0.000 0.000 0.292 39 V C -0.308 175.360 176.094 -0.710 0.000 1.045 39 V CA -0.401 61.450 62.300 -0.749 0.000 0.945 39 V CB 1.626 32.832 31.823 -1.028 0.000 0.993 39 V HN 0.682 nan 8.190 nan 0.000 0.464 40 V N 5.175 124.568 119.914 -0.868 0.000 2.378 40 V HA 0.454 4.574 4.120 0.000 0.000 0.288 40 V C -0.538 175.181 176.094 -0.626 0.000 1.016 40 V CA -0.488 61.334 62.300 -0.796 0.000 0.840 40 V CB 1.320 32.397 31.823 -1.244 0.000 0.994 40 V HN 0.647 nan 8.190 nan 0.000 0.431 41 F N 3.440 123.311 119.950 -0.133 0.000 2.404 41 F HA 0.495 5.022 4.527 0.000 0.000 0.345 41 F C 0.322 176.154 175.800 0.053 0.000 1.110 41 F CA -0.763 57.248 58.000 0.019 0.000 1.130 41 F CB 1.754 40.820 39.000 0.109 0.000 1.129 41 F HN 0.198 nan 8.300 nan 0.000 0.500 42 V N 3.001 123.101 119.914 0.310 0.000 2.383 42 V HA 0.241 4.362 4.120 0.000 0.000 0.275 42 V C 0.375 176.589 176.094 0.200 0.000 1.036 42 V CA -0.722 61.717 62.300 0.232 0.000 0.889 42 V CB 1.128 33.089 31.823 0.230 0.000 0.985 42 V HN 0.885 nan 8.190 nan 0.000 0.459 43 T N 2.540 117.189 114.554 0.159 0.000 2.810 43 T HA 0.317 4.668 4.350 0.000 0.000 0.277 43 T C 0.955 175.708 174.700 0.088 0.000 0.973 43 T CA -0.471 61.705 62.100 0.125 0.000 0.949 43 T CB 0.915 69.845 68.868 0.105 0.000 1.075 43 T HN 0.516 nan 8.240 nan 0.000 0.537 44 R N -0.277 120.259 120.500 0.059 0.000 2.299 44 R HA 0.131 4.471 4.340 0.000 0.000 0.197 44 R C 1.635 177.941 176.300 0.011 0.000 0.971 44 R CA 0.496 56.617 56.100 0.035 0.000 1.030 44 R CB 0.009 30.325 30.300 0.027 0.000 0.932 44 R HN 0.599 nan 8.270 nan 0.000 0.477 45 K N 0.302 120.704 120.400 0.003 0.000 2.387 45 K HA 0.138 4.458 4.320 0.000 0.000 0.198 45 K C -0.096 176.521 176.600 0.028 0.000 1.022 45 K CA -0.103 56.185 56.287 0.001 0.000 1.128 45 K CB 0.433 32.921 32.500 -0.020 0.000 0.853 45 K HN 0.086 nan 8.250 nan 0.000 0.523 46 N N 1.228 119.957 118.700 0.049 0.000 2.818 46 N HA -0.160 4.581 4.740 0.000 0.000 0.250 46 N C -0.439 175.119 175.510 0.079 0.000 1.108 46 N CA 0.699 53.789 53.050 0.067 0.000 0.745 46 N CB -0.725 37.794 38.487 0.054 0.000 1.104 46 N HN 0.159 nan 8.380 nan 0.000 0.557 47 R N 1.171 121.719 120.500 0.081 0.000 2.528 47 R HA 0.351 4.692 4.340 0.000 0.000 0.271 47 R C 0.364 176.737 176.300 0.121 0.000 1.056 47 R CA 0.155 56.309 56.100 0.090 0.000 1.117 47 R CB 0.649 30.995 30.300 0.077 0.000 1.085 47 R HN 0.152 nan 8.270 nan 0.000 0.530 48 Q N 1.048 120.921 119.800 0.121 0.000 2.322 48 Q HA 0.492 4.832 4.340 0.000 0.000 0.265 48 Q C -1.188 174.874 176.000 0.103 0.000 0.985 48 Q CA -0.879 55.000 55.803 0.126 0.000 0.849 48 Q CB 2.393 31.224 28.738 0.155 0.000 1.274 48 Q HN 0.222 nan 8.270 nan 0.000 0.449 49 V N 1.951 121.928 119.914 0.106 0.000 2.531 49 V HA 0.289 4.409 4.120 0.000 0.000 0.301 49 V C -0.267 175.872 176.094 0.074 0.000 1.034 49 V CA -0.926 61.450 62.300 0.126 0.000 0.865 49 V CB 1.719 33.669 31.823 0.212 0.000 0.995 49 V HN 0.921 nan 8.190 nan 0.000 0.424 50 c N 4.273 122.914 118.600 0.068 0.000 2.593 50 c HA 0.799 5.369 4.570 0.000 0.000 0.409 50 c C 0.819 174.999 174.090 0.150 0.000 1.304 50 c CA -0.130 56.228 56.329 0.048 0.000 2.007 50 c CB -0.195 42.359 42.510 0.073 0.000 2.614 50 c HN 1.051 nan 8.230 nan 0.000 0.585 51 A N 3.000 125.831 122.820 0.019 0.000 2.498 51 A HA 0.632 4.952 4.320 0.000 0.000 0.298 51 A C -0.581 176.678 177.584 -0.541 0.000 1.075 51 A CA -0.488 51.487 52.037 -0.103 0.000 0.714 51 A CB 0.757 19.655 19.000 -0.170 0.000 1.299 51 A HN 0.770 nan 8.150 nan 0.000 0.407 52 N N 1.928 120.084 118.700 -0.906 0.000 2.405 52 N HA 0.216 4.956 4.740 0.000 0.000 0.260 52 N C -1.829 173.235 175.510 -0.743 0.000 1.152 52 N CA -1.851 50.405 53.050 -1.322 0.000 0.948 52 N CB 1.069 38.948 38.487 -1.013 0.000 1.111 52 N HN 0.210 nan 8.380 nan 0.000 0.485 53 P HA -0.060 nan 4.420 nan 0.000 0.228 53 P C 0.224 177.363 177.300 -0.269 0.000 1.151 53 P CA 1.126 64.030 63.100 -0.326 0.000 0.770 53 P CB 0.402 32.063 31.700 -0.064 0.000 0.786 54 E N -0.961 119.065 120.200 -0.290 0.000 2.447 54 E HA 0.034 4.384 4.350 0.000 0.000 0.195 54 E C 0.482 176.950 176.600 -0.220 0.000 1.028 54 E CA 0.015 56.296 56.400 -0.198 0.000 0.876 54 E CB 0.130 29.744 29.700 -0.142 0.000 0.885 54 E HN 0.173 nan 8.360 nan 0.000 0.500 55 K N 2.177 122.378 120.400 -0.333 0.000 2.382 55 K HA -0.014 4.306 4.320 0.000 0.000 0.275 55 K C 1.273 177.661 176.600 -0.354 0.000 1.009 55 K CA 0.050 56.133 56.287 -0.339 0.000 0.970 55 K CB 0.915 33.112 32.500 -0.504 0.000 0.934 55 K HN 0.005 nan 8.250 nan 0.000 0.479 56 K N 4.001 124.293 120.400 -0.180 0.000 2.032 56 K HA -0.174 4.147 4.320 0.000 0.000 0.209 56 K C 1.734 178.274 176.600 -0.101 0.000 1.048 56 K CA 1.720 57.950 56.287 -0.095 0.000 0.927 56 K CB -0.629 31.871 32.500 0.000 0.000 0.712 56 K HN 0.838 nan 8.250 nan 0.000 0.441 57 W N 1.927 123.132 121.300 -0.157 0.000 2.402 57 W HA -0.060 4.600 4.660 0.000 0.000 0.286 57 W C 1.593 177.881 176.519 -0.385 0.000 1.221 57 W CA 0.490 57.670 57.345 -0.275 0.000 1.257 57 W CB -1.003 28.233 29.460 -0.373 0.000 1.120 57 W HN -0.144 nan 8.180 nan 0.000 0.551 58 V N 2.396 121.662 119.914 -1.080 0.000 2.358 58 V HA -0.259 3.861 4.120 0.000 0.000 0.246 58 V C 2.830 178.723 176.094 -0.335 0.000 1.047 58 V CA 2.277 64.039 62.300 -0.897 0.000 1.035 58 V CB -0.903 30.290 31.823 -1.049 0.000 0.658 58 V HN 0.085 nan 8.190 nan 0.000 0.452 59 R N -0.187 120.143 120.500 -0.284 0.000 2.115 59 R HA -0.130 4.210 4.340 0.000 0.000 0.230 59 R C 2.296 178.567 176.300 -0.049 0.000 1.111 59 R CA 1.429 57.441 56.100 -0.145 0.000 0.976 59 R CB -0.223 30.008 30.300 -0.115 0.000 0.870 59 R HN 0.626 nan 8.270 nan 0.000 0.445 60 E N -0.439 119.764 120.200 0.005 0.000 2.106 60 E HA -0.173 4.177 4.350 0.000 0.000 0.192 60 E C 1.595 178.319 176.600 0.206 0.000 0.984 60 E CA 0.943 57.408 56.400 0.109 0.000 0.806 60 E CB -0.036 29.760 29.700 0.159 0.000 0.750 60 E HN 0.331 nan 8.360 nan 0.000 0.458 61 Y N 0.840 121.127 120.300 -0.023 0.000 2.181 61 Y HA -0.146 4.404 4.550 0.001 0.000 0.288 61 Y C 2.154 178.015 175.900 -0.066 0.000 1.146 61 Y CA 0.464 58.527 58.100 -0.061 0.000 1.164 61 Y CB -0.485 37.867 38.460 -0.181 0.000 0.982 61 Y HN 0.035 nan 8.280 nan 0.000 0.515 62 I N -0.043 120.551 120.570 0.040 0.000 2.226 62 I HA -0.345 3.825 4.170 0.000 0.000 0.245 62 I C 1.804 177.879 176.117 -0.071 0.000 1.100 62 I CA 1.575 62.721 61.300 -0.256 0.000 1.374 62 I CB -0.467 37.227 38.000 -0.510 0.000 1.057 62 I HN 0.279 nan 8.210 nan 0.000 0.413 63 N N -0.156 118.538 118.700 -0.010 0.000 2.166 63 N HA -0.199 4.541 4.740 0.000 0.000 0.186 63 N C 1.983 177.515 175.510 0.038 0.000 1.019 63 N CA 1.360 54.425 53.050 0.026 0.000 0.856 63 N CB -0.108 38.395 38.487 0.027 0.000 0.993 63 N HN 0.213 nan 8.380 nan 0.000 0.426 64 S N 0.983 116.702 115.700 0.030 0.000 2.368 64 S HA 0.014 4.484 4.470 0.000 0.000 0.224 64 S C 1.853 176.466 174.600 0.022 0.000 1.029 64 S CA 0.666 58.871 58.200 0.008 0.000 0.988 64 S CB -0.209 62.968 63.200 -0.038 0.000 0.838 64 S HN 0.199 nan 8.310 nan 0.000 0.462 65 L N 0.998 122.249 121.223 0.047 0.000 2.201 65 L 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