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 3oqy_1_A DATA FIRST_RESID 23 DATA SEQUENCE SNYcNQMMKS RNLTKDRcKP VNTFVHESLA DVQAVcSQKN VAcKNGQTNc DATA SEQUENCE YQSYSTMSIT DcRETGSSKY PNcAYKTTQA NKHIIVAcEG NPYVPVHFDA DATA SEQUENCE SV 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 23 S HA 0.000 nan 4.470 nan 0.000 0.327 23 S C 0.000 174.658 174.600 0.096 0.000 1.055 23 S CA 0.000 58.243 58.200 0.072 0.000 1.107 23 S CB 0.000 63.232 63.200 0.053 0.000 0.593 24 N N 0.823 119.577 118.700 0.090 0.000 2.280 24 N HA 0.291 5.027 4.740 -0.007 0.000 0.192 24 N C 0.810 176.368 175.510 0.081 0.000 1.109 24 N CA 0.137 53.234 53.050 0.078 0.000 0.855 24 N CB -0.328 38.185 38.487 0.044 0.000 0.974 24 N HN 0.568 nan 8.380 nan 0.000 0.482 25 Y N 1.091 121.383 120.300 -0.013 0.000 2.081 25 Y HA -0.354 4.191 4.550 -0.007 0.000 0.280 25 Y C 2.214 178.079 175.900 -0.058 0.000 1.163 25 Y CA 1.758 59.829 58.100 -0.048 0.000 1.135 25 Y CB -0.478 37.953 38.460 -0.049 0.000 0.970 25 Y HN 0.064 nan 8.280 nan 0.000 0.498 26 c N 0.736 119.379 118.600 0.071 0.000 2.429 26 c HA -0.181 4.385 4.570 -0.007 0.000 0.277 26 c C 2.457 176.466 174.090 -0.135 0.000 1.262 26 c CA 1.453 57.750 56.329 -0.054 0.000 1.733 26 c CB -1.724 40.853 42.510 0.113 0.000 2.010 26 c HN 0.678 nan 8.230 nan 0.000 0.483 27 N N 0.341 119.064 118.700 0.038 0.000 2.061 27 N HA -0.235 4.501 4.740 -0.007 0.000 0.193 27 N C 1.832 177.322 175.510 -0.033 0.000 1.030 27 N CA 1.472 54.578 53.050 0.093 0.000 0.856 27 N CB -0.210 38.337 38.487 0.100 0.000 1.023 27 N HN 0.677 nan 8.380 nan 0.000 0.424 28 Q N -0.184 119.545 119.800 -0.118 0.000 2.049 28 Q HA 0.001 4.337 4.340 -0.007 0.000 0.198 28 Q C 2.011 177.861 176.000 -0.250 0.000 0.971 28 Q CA 0.949 56.654 55.803 -0.163 0.000 0.833 28 Q CB 0.042 28.674 28.738 -0.175 0.000 0.896 28 Q HN 0.378 nan 8.270 nan 0.000 0.434 29 M N -0.129 119.207 119.600 -0.440 0.000 2.156 29 M HA -0.057 4.419 4.480 -0.007 0.000 0.264 29 M C 2.087 178.249 176.300 -0.231 0.000 1.067 29 M CA 1.189 56.166 55.300 -0.538 0.000 1.131 29 M CB -0.538 31.361 32.600 -1.169 0.000 1.368 29 M HN 0.304 nan 8.290 nan 0.000 0.416 30 M N -0.058 119.428 119.600 -0.190 0.000 2.159 30 M HA -0.192 4.284 4.480 -0.007 0.000 0.263 30 M C 2.067 178.341 176.300 -0.043 0.000 1.063 30 M CA 1.507 56.725 55.300 -0.137 0.000 1.110 30 M CB -1.281 31.017 32.600 -0.503 0.000 1.374 30 M HN 0.284 nan 8.290 nan 0.000 0.411 31 K N 0.468 120.842 120.400 -0.044 0.000 2.007 31 K HA -0.110 4.206 4.320 -0.007 0.000 0.206 31 K C 2.141 178.730 176.600 -0.019 0.000 1.047 31 K CA 1.840 58.125 56.287 -0.004 0.000 0.937 31 K CB 0.037 32.533 32.500 -0.006 0.000 0.718 31 K HN 0.350 nan 8.250 nan 0.000 0.438 32 S N 0.397 116.062 115.700 -0.059 0.000 2.402 32 S HA -0.013 4.453 4.470 -0.007 0.000 0.229 32 S C 1.658 176.238 174.600 -0.033 0.000 1.021 32 S CA 0.367 58.533 58.200 -0.057 0.000 0.974 32 S CB -0.135 63.008 63.200 -0.095 0.000 0.800 32 S HN 0.222 nan 8.310 nan 0.000 0.484 33 R N 1.819 122.308 120.500 -0.019 0.000 2.319 33 R HA 0.222 4.557 4.340 -0.007 0.000 0.204 33 R C -0.147 176.174 176.300 0.034 0.000 0.954 33 R CA 0.079 56.197 56.100 0.029 0.000 1.066 33 R CB -1.210 29.160 30.300 0.118 0.000 0.991 33 R HN 0.472 nan 8.270 nan 0.000 0.486 34 N N 0.279 118.994 118.700 0.025 0.000 2.780 34 N HA -0.172 4.564 4.740 -0.007 0.000 0.248 34 N C 0.089 175.625 175.510 0.043 0.000 1.102 34 N CA 0.587 53.657 53.050 0.034 0.000 0.697 34 N CB -1.593 36.911 38.487 0.028 0.000 1.028 34 N HN 0.292 nan 8.380 nan 0.000 0.554 35 L N -0.430 120.821 121.223 0.046 0.000 2.700 35 L HA 0.166 4.501 4.340 -0.007 0.000 0.234 35 L C 1.389 178.316 176.870 0.094 0.000 1.156 35 L CA 0.888 55.757 54.840 0.047 0.000 0.946 35 L CB 0.152 42.218 42.059 0.012 0.000 1.216 35 L HN 0.288 nan 8.230 nan 0.000 0.493 36 T N -4.882 109.744 114.554 0.119 0.000 3.337 36 T HA 0.119 4.464 4.350 -0.007 0.000 0.299 36 T C 1.262 176.106 174.700 0.239 0.000 0.998 36 T CA -0.489 61.729 62.100 0.197 0.000 0.948 36 T CB 0.225 69.221 68.868 0.214 0.000 1.170 36 T HN 0.257 nan 8.240 nan 0.000 0.508 37 K N 1.848 122.345 120.400 0.162 0.000 1.977 37 K HA -0.126 4.190 4.320 -0.007 0.000 0.218 37 K C 1.121 177.871 176.600 0.250 0.000 1.051 37 K CA 1.978 58.361 56.287 0.161 0.000 0.953 37 K CB -0.330 32.222 32.500 0.085 0.000 0.727 37 K HN 0.147 nan 8.250 nan 0.000 0.445 38 D N 0.349 120.800 120.400 0.085 0.000 2.423 38 D HA 0.088 4.724 4.640 -0.007 0.000 0.208 38 D C 0.007 175.922 176.300 -0.641 0.000 1.068 38 D CA 0.285 54.210 54.000 -0.124 0.000 0.860 38 D CB 0.569 41.311 40.800 -0.096 0.000 0.992 38 D HN 0.296 nan 8.370 nan 0.000 0.504 39 R N -1.210 119.090 120.500 -0.335 0.000 2.716 39 R HA 0.454 4.790 4.340 -0.007 0.000 0.271 39 R C -1.271 175.058 176.300 0.048 0.000 1.028 39 R CA -0.681 55.214 56.100 -0.342 0.000 0.883 39 R CB 0.208 30.361 30.300 -0.245 0.000 1.250 39 R HN -0.246 nan 8.270 nan 0.000 0.465 40 c N 1.615 120.287 118.600 0.121 0.000 2.555 40 c HA 0.335 4.901 4.570 -0.007 0.000 0.385 40 c C 0.315 174.496 174.090 0.153 0.000 1.296 40 c CA -0.396 56.048 56.329 0.191 0.000 1.757 40 c CB -0.501 42.080 42.510 0.119 0.000 2.445 40 c HN 0.751 nan 8.230 nan 0.000 0.571 41 K N 4.906 125.423 120.400 0.195 0.000 2.402 41 K HA 0.084 4.399 4.320 -0.007 0.000 0.285 41 K C -1.660 175.080 176.600 0.233 0.000 1.054 41 K CA -0.728 55.647 56.287 0.146 0.000 1.001 41 K CB 0.728 33.279 32.500 0.086 0.000 0.946 41 K HN 0.360 nan 8.250 nan 0.000 0.473 42 P HA -0.078 nan 4.420 nan 0.000 0.218 42 P C -0.621 176.795 177.300 0.194 0.000 1.152 42 P CA 0.465 63.649 63.100 0.140 0.000 0.826 42 P CB 0.379 32.116 31.700 0.061 0.000 0.790 43 V N -0.552 119.435 119.914 0.122 0.000 2.760 43 V HA 0.537 4.652 4.120 -0.007 0.000 0.309 43 V C -0.742 175.338 176.094 -0.023 0.000 1.077 43 V CA -0.587 61.758 62.300 0.074 0.000 0.910 43 V CB 1.918 33.772 31.823 0.051 0.000 1.008 43 V HN -0.052 nan 8.190 nan 0.000 0.424 44 N N 1.164 119.799 118.700 -0.109 0.000 2.446 44 N HA 0.575 5.311 4.740 -0.007 0.000 0.272 44 N C -1.293 173.957 175.510 -0.434 0.000 1.127 44 N CA -0.280 52.582 53.050 -0.313 0.000 0.896 44 N CB 2.429 40.673 38.487 -0.406 0.000 1.658 44 N HN 0.633 nan 8.380 nan 0.000 0.483 45 T N 2.410 116.556 114.554 -0.682 0.000 2.797 45 T HA 0.526 4.872 4.350 -0.007 0.000 0.279 45 T C -1.009 173.176 174.700 -0.859 0.000 0.991 45 T CA -0.163 61.508 62.100 -0.715 0.000 0.979 45 T CB 0.182 68.456 68.868 -0.991 0.000 0.943 45 T HN 0.243 nan 8.240 nan 0.000 0.444 46 F N 1.729 121.488 119.950 -0.318 0.000 2.450 46 F HA 0.608 5.130 4.527 -0.008 0.000 0.332 46 F C 0.131 175.628 175.800 -0.505 0.000 1.093 46 F CA -0.952 56.867 58.000 -0.303 0.000 1.003 46 F CB 1.372 40.333 39.000 -0.066 0.000 1.151 46 F HN 0.171 nan 8.300 nan 0.000 0.474 47 V N 3.332 123.097 119.914 -0.249 0.000 2.513 47 V HA 0.260 4.376 4.120 -0.007 0.000 0.299 47 V C 0.161 176.076 176.094 -0.298 0.000 1.035 47 V CA -0.650 61.474 62.300 -0.294 0.000 0.889 47 V CB 1.488 33.268 31.823 -0.073 0.000 0.988 47 V HN 0.766 nan 8.190 nan 0.000 0.440 48 H N 0.931 120.028 119.070 0.045 0.000 2.652 48 H HA 0.300 4.851 4.556 -0.008 0.000 0.274 48 H C 0.537 175.874 175.328 0.016 0.000 1.021 48 H CA -0.247 55.815 56.048 0.022 0.000 1.187 48 H CB 0.702 30.455 29.762 -0.014 0.000 1.505 48 H HN 0.579 nan 8.280 nan 0.000 0.530 49 E N 1.640 121.893 120.200 0.089 0.000 2.391 49 E HA 0.067 4.413 4.350 -0.007 0.000 0.255 49 E C 0.721 177.352 176.600 0.051 0.000 1.187 49 E CA -0.163 56.273 56.400 0.061 0.000 0.941 49 E CB 0.905 30.629 29.700 0.039 0.000 1.010 49 E HN 0.240 nan 8.360 nan 0.000 0.458 50 S N 0.268 115.991 115.700 0.038 0.000 2.573 50 S HA -0.044 4.422 4.470 -0.007 0.000 0.277 50 S C 1.148 175.764 174.600 0.026 0.000 1.346 50 S CA -0.591 57.627 58.200 0.031 0.000 1.034 50 S CB 0.528 63.743 63.200 0.024 0.000 0.879 50 S HN 0.490 nan 8.310 nan 0.000 0.528 51 L N 2.584 123.821 121.223 0.024 0.000 2.079 51 L HA 0.024 4.360 4.340 -0.007 0.000 0.210 51 L C 2.600 179.476 176.870 0.009 0.000 1.081 51 L CA 2.376 57.227 54.840 0.018 0.000 0.752 51 L CB -1.609 40.460 42.059 0.018 0.000 0.896 51 L HN 0.964 nan 8.230 nan 0.000 0.433 52 A N -0.946 121.880 122.820 0.010 0.000 1.902 52 A HA -0.226 4.090 4.320 -0.007 0.000 0.217 52 A C 2.007 179.592 177.584 0.002 0.000 1.181 52 A CA 1.922 53.962 52.037 0.005 0.000 0.623 52 A CB -0.802 18.203 19.000 0.008 0.000 0.818 52 A HN 0.506 nan 8.150 nan 0.000 0.443 53 D N -0.501 119.903 120.400 0.008 0.000 2.144 53 D HA -0.076 4.560 4.640 -0.007 0.000 0.200 53 D C 2.058 178.356 176.300 -0.002 0.000 0.978 53 D CA 1.271 55.275 54.000 0.007 0.000 0.833 53 D CB -0.286 40.524 40.800 0.017 0.000 0.961 53 D HN 0.208 nan 8.370 nan 0.000 0.470 54 V N 0.755 120.670 119.914 0.001 0.000 2.307 54 V HA -0.237 3.879 4.120 -0.007 0.000 0.245 54 V C 2.367 178.443 176.094 -0.030 0.000 1.045 54 V CA 1.549 63.847 62.300 -0.004 0.000 1.024 54 V CB -0.530 31.301 31.823 0.013 0.000 0.651 54 V HN 0.212 nan 8.190 nan 0.000 0.449 55 Q N -0.055 119.727 119.800 -0.030 0.000 2.170 55 Q HA -0.154 4.182 4.340 -0.007 0.000 0.203 55 Q C 2.317 178.274 176.000 -0.073 0.000 0.976 55 Q CA 1.563 57.335 55.803 -0.052 0.000 0.858 55 Q CB -0.409 28.310 28.738 -0.032 0.000 0.907 55 Q HN 0.680 nan 8.270 nan 0.000 0.433 56 A N 0.375 123.162 122.820 -0.055 0.000 2.070 56 A HA -0.095 4.220 4.320 -0.007 0.000 0.220 56 A C 2.212 179.726 177.584 -0.117 0.000 1.159 56 A CA 0.844 52.843 52.037 -0.064 0.000 0.656 56 A CB -0.375 18.607 19.000 -0.030 0.000 0.800 56 A HN 0.210 nan 8.150 nan 0.000 0.453 57 V N -0.933 118.908 119.914 -0.122 0.000 2.594 57 V HA -0.293 3.822 4.120 -0.007 0.000 0.253 57 V C 2.252 178.196 176.094 -0.250 0.000 1.069 57 V CA 1.764 63.970 62.300 -0.157 0.000 1.082 57 V CB -1.125 30.644 31.823 -0.091 0.000 0.680 57 V HN 0.711 nan 8.190 nan 0.000 0.469 58 c N 0.812 119.218 118.600 -0.324 0.000 2.485 58 c HA -0.009 4.557 4.570 -0.007 0.000 0.283 58 c C 2.328 175.996 174.090 -0.703 0.000 1.478 58 c CA 0.987 56.920 56.329 -0.659 0.000 1.741 58 c CB -1.645 40.578 42.510 -0.480 0.000 1.675 58 c HN 0.722 nan 8.230 nan 0.000 0.573 59 S N -1.508 113.975 115.700 -0.361 0.000 2.664 59 S HA 0.255 4.720 4.470 -0.007 0.000 0.245 59 S C 0.284 174.795 174.600 -0.148 0.000 1.019 59 S CA -0.412 57.666 58.200 -0.203 0.000 0.996 59 S CB 0.038 63.188 63.200 -0.084 0.000 0.878 59 S HN 0.699 nan 8.310 nan 0.000 0.493 60 Q N 1.390 121.043 119.800 -0.246 0.000 3.078 60 Q HA 0.405 4.741 4.340 -0.007 0.000 0.209 60 Q C -0.379 175.532 176.000 -0.147 0.000 1.169 60 Q CA -0.810 54.667 55.803 -0.544 0.000 0.335 60 Q CB 0.289 28.403 28.738 -1.041 0.000 5.772 60 Q HN 0.247 nan 8.270 nan 0.000 0.311 61 K N 2.552 122.840 120.400 -0.186 0.000 2.292 61 K HA 0.067 4.383 4.320 -0.007 0.000 0.290 61 K C -0.630 176.017 176.600 0.079 0.000 1.083 61 K CA 0.027 56.383 56.287 0.115 0.000 0.918 61 K CB 0.011 32.605 32.500 0.156 0.000 1.089 61 K HN 0.374 nan 8.250 nan 0.000 0.473 62 N N 3.814 122.542 118.700 0.047 0.000 2.468 62 N HA 0.042 4.778 4.740 -0.007 0.000 0.265 62 N C -0.627 174.758 175.510 -0.208 0.000 1.199 62 N CA -0.213 52.666 53.050 -0.285 0.000 0.928 62 N CB 0.642 39.018 38.487 -0.186 0.000 1.059 62 N HN 0.330 nan 8.380 nan 0.000 0.467 63 V N 0.390 120.134 119.914 -0.283 0.000 3.130 63 V HA 0.807 4.923 4.120 -0.007 0.000 0.310 63 V C -0.123 175.867 176.094 -0.173 0.000 1.158 63 V CA -1.212 60.987 62.300 -0.168 0.000 1.029 63 V CB 0.978 32.728 31.823 -0.120 0.000 1.057 63 V HN 0.687 nan 8.190 nan 0.000 0.436 64 A N 0.642 123.396 122.820 -0.111 0.000 2.407 64 A HA 0.592 4.908 4.320 -0.007 0.000 0.248 64 A C 0.416 177.952 177.584 -0.079 0.000 1.082 64 A CA -0.038 51.945 52.037 -0.089 0.000 0.785 64 A CB -0.085 18.879 19.000 -0.060 0.000 1.020 64 A HN 1.219 nan 8.150 nan 0.000 0.489 65 c N 1.523 120.085 118.600 -0.062 0.000 2.422 65 c HA 0.301 4.867 4.570 -0.007 0.000 0.364 65 c C 1.986 176.063 174.090 -0.020 0.000 1.251 65 c CA -0.813 55.497 56.329 -0.032 0.000 2.441 65 c CB 0.660 43.159 42.510 -0.018 0.000 2.393 65 c HN 0.969 nan 8.230 nan 0.000 0.606 66 K N 2.150 122.553 120.400 0.005 0.000 2.113 66 K HA -0.168 4.147 4.320 -0.007 0.000 0.208 66 K C 1.428 178.021 176.600 -0.011 0.000 1.047 66 K CA 1.920 58.210 56.287 0.005 0.000 0.928 66 K CB -0.503 32.018 32.500 0.034 0.000 0.716 66 K HN 0.830 nan 8.250 nan 0.000 0.446 67 N N -0.652 118.033 118.700 -0.025 0.000 2.461 67 N HA -0.018 4.718 4.740 -0.007 0.000 0.188 67 N C 1.081 176.570 175.510 -0.034 0.000 1.134 67 N CA 1.113 54.141 53.050 -0.038 0.000 0.878 67 N CB 0.353 38.799 38.487 -0.068 0.000 0.972 67 N HN 0.253 nan 8.380 nan 0.000 0.456 68 G N -0.875 107.906 108.800 -0.032 0.000 2.213 68 G HA2 -0.276 3.679 3.960 -0.007 0.000 0.226 68 G HA3 -0.276 3.679 3.960 -0.007 0.000 0.226 68 G C -0.178 174.702 174.900 -0.033 0.000 0.992 68 G CA 0.040 45.122 45.100 -0.030 0.000 0.632 68 G HN 0.479 nan 8.290 nan 0.000 0.511 69 Q N 0.348 120.125 119.800 -0.038 0.000 2.417 69 Q HA 0.471 4.806 4.340 -0.007 0.000 0.241 69 Q C 1.274 177.247 176.000 -0.046 0.000 1.008 69 Q CA 0.828 56.610 55.803 -0.035 0.000 0.901 69 Q CB 0.575 29.292 28.738 -0.034 0.000 1.259 69 Q HN 0.491 nan 8.270 nan 0.000 0.489 70 T N -2.415 112.112 114.554 -0.043 0.000 3.215 70 T HA 0.080 4.426 4.350 -0.007 0.000 0.271 70 T C 0.261 174.900 174.700 -0.103 0.000 1.012 70 T CA -0.533 61.522 62.100 -0.074 0.000 0.899 70 T CB -0.187 68.647 68.868 -0.056 0.000 1.089 70 T HN 0.615 nan 8.240 nan 0.000 0.552 71 N N 0.391 119.054 118.700 -0.062 0.000 2.320 71 N HA 0.159 4.894 4.740 -0.007 0.000 0.237 71 N C -0.376 175.083 175.510 -0.085 0.000 1.129 71 N CA -0.428 52.619 53.050 -0.006 0.000 0.854 71 N CB -0.625 37.940 38.487 0.130 0.000 1.083 71 N HN 0.285 nan 8.380 nan 0.000 0.504 72 c N 0.600 119.042 118.600 -0.264 0.000 2.364 72 c HA 0.582 5.147 4.570 -0.007 0.000 0.356 72 c C -0.665 173.097 174.090 -0.545 0.000 1.201 72 c CA -0.307 55.887 56.329 -0.224 0.000 2.227 72 c CB -0.262 42.170 42.510 -0.130 0.000 2.387 72 c HN 0.419 nan 8.230 nan 0.000 0.546 73 Y N 0.756 121.009 120.300 -0.078 0.000 2.457 73 Y HA 0.431 4.976 4.550 -0.008 0.000 0.343 73 Y C -0.030 175.799 175.900 -0.119 0.000 0.994 73 Y CA -0.448 57.599 58.100 -0.090 0.000 1.031 73 Y CB 1.091 39.493 38.460 -0.095 0.000 1.246 73 Y HN 0.580 nan 8.280 nan 0.000 0.449 74 Q N 2.282 122.089 119.800 0.011 0.000 2.241 74 Q HA 0.443 4.779 4.340 -0.007 0.000 0.254 74 Q C -0.476 175.508 176.000 -0.026 0.000 0.917 74 Q CA -0.753 55.038 55.803 -0.020 0.000 0.919 74 Q CB 1.354 30.074 28.738 -0.031 0.000 1.237 74 Q HN 0.837 nan 8.270 nan 0.000 0.434 75 S N 3.225 118.934 115.700 0.015 0.000 2.549 75 S HA 0.036 4.502 4.470 -0.007 0.000 0.283 75 S C 0.528 175.240 174.600 0.188 0.000 1.320 75 S CA -0.368 57.847 58.200 0.024 0.000 1.058 75 S CB 0.299 63.535 63.200 0.060 0.000 0.882 75 S HN 0.628 nan 8.310 nan 0.000 0.498 76 Y N 2.287 122.674 120.300 0.145 0.000 2.224 76 Y HA 0.032 4.578 4.550 -0.007 0.000 0.289 76 Y C 1.626 177.678 175.900 0.252 0.000 1.146 76 Y CA 0.244 58.435 58.100 0.152 0.000 1.182 76 Y CB -0.822 37.692 38.460 0.090 0.000 0.983 76 Y HN 0.585 nan 8.280 nan 0.000 0.524 77 S N -0.441 115.446 115.700 0.312 0.000 2.651 77 S HA 0.361 4.827 4.470 -0.007 0.000 0.291 77 S C 0.286 174.801 174.600 -0.141 0.000 1.141 77 S CA -0.703 57.567 58.200 0.118 0.000 1.027 77 S CB 1.357 64.602 63.200 0.075 0.000 1.043 77 S HN 0.310 nan 8.310 nan 0.000 0.530 78 T N 0.154 114.475 114.554 -0.388 0.000 2.860 78 T HA 0.573 4.919 4.350 -0.007 0.000 0.299 78 T C -0.196 174.415 174.700 -0.149 0.000 1.045 78 T CA -0.450 61.394 62.100 -0.428 0.000 1.071 78 T CB 0.008 68.666 68.868 -0.351 0.000 0.985 78 T HN 0.487 nan 8.240 nan 0.000 0.537 79 M N 1.617 121.164 119.600 -0.089 0.000 2.572 79 M HA 0.367 4.843 4.480 -0.007 0.000 0.299 79 M C 0.079 176.381 176.300 0.003 0.000 1.205 79 M CA -0.937 54.352 55.300 -0.019 0.000 0.876 79 M CB 2.598 35.203 32.600 0.008 0.000 1.728 79 M HN 0.763 nan 8.290 nan 0.000 0.458 80 S N 3.372 119.092 115.700 0.033 0.000 2.465 80 S HA 0.530 4.995 4.470 -0.007 0.000 0.280 80 S C -0.581 174.068 174.600 0.081 0.000 1.232 80 S CA -0.540 57.706 58.200 0.078 0.000 1.066 80 S CB -0.384 62.884 63.200 0.114 0.000 0.929 80 S HN 0.563 nan 8.310 nan 0.000 0.494 81 I N 1.733 122.341 120.570 0.064 0.000 3.145 81 I HA 0.709 4.874 4.170 -0.007 0.000 0.313 81 I C -0.885 175.257 176.117 0.043 0.000 1.122 81 I CA -0.849 60.416 61.300 -0.057 0.000 0.987 81 I CB 2.374 40.347 38.000 -0.044 0.000 1.236 81 I HN 0.325 nan 8.210 nan 0.000 0.453 82 T N 1.596 116.156 114.554 0.010 0.000 2.840 82 T HA 0.325 4.670 4.350 -0.007 0.000 0.287 82 T C -1.193 173.561 174.700 0.091 0.000 0.991 82 T CA -0.152 62.023 62.100 0.125 0.000 0.964 82 T CB 1.130 70.139 68.868 0.236 0.000 0.954 82 T HN 0.604 nan 8.240 nan 0.000 0.438 83 D N 1.691 122.133 120.400 0.070 0.000 2.249 83 D HA 0.435 5.070 4.640 -0.007 0.000 0.246 83 D C -0.611 175.747 176.300 0.097 0.000 1.114 83 D CA -0.096 53.930 54.000 0.043 0.000 0.854 83 D CB 0.532 41.356 40.800 0.041 0.000 1.132 83 D HN 0.495 nan 8.370 nan 0.000 0.461 84 c N 4.010 122.656 118.600 0.077 0.000 2.298 84 c HA 0.620 5.186 4.570 -0.007 0.000 0.323 84 c C 0.101 174.299 174.090 0.179 0.000 1.284 84 c CA -0.816 55.591 56.329 0.131 0.000 1.577 84 c CB 0.017 42.547 42.510 0.033 0.000 2.249 84 c HN 0.562 nan 8.230 nan 0.000 0.497 85 R N 2.226 122.884 120.500 0.262 0.000 2.532 85 R HA 0.326 4.662 4.340 -0.007 0.000 0.297 85 R C -0.349 176.082 176.300 0.218 0.000 0.984 85 R CA -0.317 55.922 56.100 0.232 0.000 0.884 85 R CB 1.103 31.474 30.300 0.118 0.000 1.182 85 R HN 0.905 nan 8.270 nan 0.000 0.442 86 E N 2.325 122.576 120.200 0.086 0.000 2.452 86 E HA -0.040 4.306 4.350 -0.007 0.000 0.261 86 E C -0.266 176.253 176.600 -0.136 0.000 0.987 86 E CA 0.206 56.431 56.400 -0.293 0.000 0.926 86 E CB 0.723 30.238 29.700 -0.309 0.000 0.934 86 E HN 0.637 nan 8.360 nan 0.000 0.452 87 T N 1.031 115.488 114.554 -0.162 0.000 2.766 87 T HA 0.200 4.546 4.350 -0.007 0.000 0.295 87 T C 1.254 175.914 174.700 -0.066 0.000 1.024 87 T CA -0.309 61.746 62.100 -0.074 0.000 1.018 87 T CB 1.367 70.200 68.868 -0.058 0.000 1.002 87 T HN 0.521 nan 8.240 nan 0.000 0.532 88 G N -0.061 108.718 108.800 -0.035 0.000 2.534 88 G HA2 -0.040 3.916 3.960 -0.007 0.000 0.217 88 G HA3 -0.040 3.916 3.960 -0.007 0.000 0.217 88 G C 1.377 176.260 174.900 -0.029 0.000 1.128 88 G CA 0.544 45.628 45.100 -0.027 0.000 0.784 88 G HN 0.973 nan 8.290 nan 0.000 0.542 89 S N -0.766 114.913 115.700 -0.034 0.000 2.554 89 S HA 0.334 4.799 4.470 -0.007 0.000 0.226 89 S C 0.886 175.462 174.600 -0.039 0.000 0.980 89 S CA 0.187 58.370 58.200 -0.029 0.000 0.939 89 S CB 0.319 63.507 63.200 -0.020 0.000 0.832 89 S HN 0.170 nan 8.310 nan 0.000 0.486 90 S N 1.962 117.623 115.700 -0.066 0.000 2.533 90 S HA 0.339 4.804 4.470 -0.007 0.000 0.282 90 S C -0.428 174.145 174.600 -0.046 0.000 1.304 90 S CA -0.301 57.847 58.200 -0.087 0.000 1.063 90 S CB 0.361 63.449 63.200 -0.187 0.000 0.881 90 S HN 0.551 nan 8.310 nan 0.000 0.493 91 K N 4.265 124.652 120.400 -0.021 0.000 2.507 91 K HA 0.209 4.524 4.320 -0.007 0.000 0.252 91 K C -1.190 175.443 176.600 0.056 0.000 0.943 91 K CA -0.826 55.476 56.287 0.024 0.000 0.808 91 K CB 0.919 33.430 32.500 0.018 0.000 1.142 91 K HN 0.751 nan 8.250 nan 0.000 0.426 92 Y N 5.638 125.925 120.300 -0.023 0.000 2.903 92 Y HA -0.017 4.534 4.550 0.001 0.000 0.338 92 Y C -1.693 174.206 175.900 -0.002 0.000 1.265 92 Y CA -0.345 57.751 58.100 -0.005 0.000 1.532 92 Y CB 0.840 39.301 38.460 0.001 0.000 1.293 92 Y HN 0.578 nan 8.280 nan 0.000 0.609 93 P HA 0.058 nan 4.420 nan 0.000 0.261 93 P C -0.626 176.488 177.300 -0.309 0.000 1.268 93 P CA 0.529 63.068 63.100 -0.935 0.000 0.833 93 P CB 0.363 31.511 31.700 -0.919 0.000 1.231 94 N N 0.524 119.126 118.700 -0.163 0.000 3.303 94 N HA 0.052 4.788 4.740 -0.007 0.000 0.304 94 N C -0.411 175.082 175.510 -0.029 0.000 1.302 94 N CA -0.026 52.980 53.050 -0.073 0.000 1.213 94 N CB -0.657 37.795 38.487 -0.058 0.000 1.481 94 N HN 0.112 nan 8.380 nan 0.000 0.546 95 c N 1.274 119.881 118.600 0.012 0.000 2.633 95 c HA 0.384 4.950 4.570 -0.007 0.000 0.415 95 c C 1.173 175.254 174.090 -0.014 0.000 1.393 95 c CA -0.807 55.530 56.329 0.014 0.000 1.700 95 c CB -1.275 41.344 42.510 0.182 0.000 2.541 95 c HN 0.512 nan 8.230 nan 0.000 0.603 96 A N 3.868 126.557 122.820 -0.219 0.000 2.355 96 A HA 0.830 5.146 4.320 -0.007 0.000 0.317 96 A C -1.256 176.110 177.584 -0.362 0.000 1.094 96 A CA -0.363 51.591 52.037 -0.139 0.000 0.764 96 A CB 0.682 19.637 19.000 -0.075 0.000 1.230 96 A HN 0.804 nan 8.150 nan 0.000 0.448 97 Y N 0.888 121.211 120.300 0.037 0.000 2.512 97 Y HA 0.482 5.027 4.550 -0.009 0.000 0.348 97 Y C 0.293 176.224 175.900 0.053 0.000 0.990 97 Y CA -0.795 57.334 58.100 0.049 0.000 1.033 97 Y CB 2.028 40.526 38.460 0.063 0.000 1.259 97 Y HN 0.601 nan 8.280 nan 0.000 0.461 98 K N 1.789 122.310 120.400 0.202 0.000 2.201 98 K HA 0.371 4.687 4.320 -0.007 0.000 0.278 98 K C -1.036 175.668 176.600 0.172 0.000 1.027 98 K CA -0.133 56.242 56.287 0.146 0.000 0.909 98 K CB 0.955 33.512 32.500 0.095 0.000 1.062 98 K HN 0.778 nan 8.250 nan 0.000 0.465 99 T N 3.230 117.874 114.554 0.150 0.000 2.744 99 T HA 0.258 4.604 4.350 -0.007 0.000 0.291 99 T C -0.691 174.069 174.700 0.101 0.000 0.957 99 T CA -0.229 61.964 62.100 0.155 0.000 1.002 99 T CB 1.007 69.978 68.868 0.173 0.000 0.919 99 T HN 0.455 nan 8.240 nan 0.000 0.468 100 T N 4.548 119.157 114.554 0.092 0.000 2.847 100 T HA 0.310 4.656 4.350 -0.007 0.000 0.291 100 T C -0.117 174.612 174.700 0.047 0.000 0.998 100 T CA -0.780 61.356 62.100 0.059 0.000 0.967 100 T CB 1.221 70.124 68.868 0.058 0.000 0.954 100 T HN 0.494 nan 8.240 nan 0.000 0.441 101 Q N 1.609 121.422 119.800 0.022 0.000 2.327 101 Q HA 0.683 5.018 4.340 -0.007 0.000 0.254 101 Q C -0.245 175.769 176.000 0.024 0.000 0.952 101 Q CA -0.473 55.339 55.803 0.014 0.000 0.884 101 Q CB 1.142 29.868 28.738 -0.021 0.000 1.224 101 Q HN 0.820 nan 8.270 nan 0.000 0.422 102 A N 2.786 125.626 122.820 0.034 0.000 2.602 102 A HA 0.560 4.876 4.320 -0.007 0.000 0.290 102 A C -1.443 176.157 177.584 0.027 0.000 1.114 102 A CA -0.905 51.150 52.037 0.030 0.000 0.683 102 A CB 1.577 20.600 19.000 0.037 0.000 1.281 102 A HN 0.742 nan 8.150 nan 0.000 0.416 103 N N 1.347 120.055 118.700 0.014 0.000 2.573 103 N HA 0.402 5.137 4.740 -0.007 0.000 0.262 103 N C -1.359 174.137 175.510 -0.025 0.000 1.029 103 N CA -0.212 52.835 53.050 -0.006 0.000 0.882 103 N CB 1.554 40.032 38.487 -0.015 0.000 1.204 103 N HN 0.560 nan 8.380 nan 0.000 0.519 104 K N 0.535 120.918 120.400 -0.027 0.000 2.509 104 K HA 0.386 4.701 4.320 -0.007 0.000 0.266 104 K C -0.689 175.872 176.600 -0.064 0.000 0.987 104 K CA -0.772 55.503 56.287 -0.020 0.000 0.868 104 K CB 2.213 34.753 32.500 0.066 0.000 1.421 104 K HN 0.387 nan 8.250 nan 0.000 0.444 105 H N 1.712 120.805 119.070 0.039 0.000 2.732 105 H HA 0.167 4.719 4.556 -0.007 0.000 0.351 105 H C 0.218 175.551 175.328 0.008 0.000 1.090 105 H CA 0.149 56.213 56.048 0.027 0.000 1.431 105 H CB 0.607 30.383 29.762 0.023 0.000 1.447 105 H HN 0.474 nan 8.280 nan 0.000 0.582 106 I N 0.221 120.845 120.570 0.090 0.000 2.577 106 I HA 0.516 4.682 4.170 -0.007 0.000 0.305 106 I C -0.461 175.565 176.117 -0.152 0.000 0.986 106 I CA -0.899 60.376 61.300 -0.042 0.000 1.189 106 I CB 1.510 39.528 38.000 0.030 0.000 1.355 106 I HN 0.333 nan 8.210 nan 0.000 0.476 107 I N 5.635 125.975 120.570 -0.382 0.000 2.447 107 I HA 0.492 4.657 4.170 -0.007 0.000 0.287 107 I C -0.546 175.305 176.117 -0.443 0.000 1.023 107 I CA -0.908 60.207 61.300 -0.308 0.000 1.083 107 I CB 1.956 39.812 38.000 -0.239 0.000 1.245 107 I HN 0.564 nan 8.210 nan 0.000 0.434 108 V N 2.521 122.296 119.914 -0.231 0.000 2.962 108 V HA 0.916 5.032 4.120 -0.007 0.000 0.313 108 V C -0.105 175.975 176.094 -0.024 0.000 1.099 108 V CA -0.775 61.416 62.300 -0.182 0.000 0.971 108 V CB 1.746 33.500 31.823 -0.115 0.000 1.028 108 V HN 0.749 nan 8.190 nan 0.000 0.430 109 A N 1.933 124.774 122.820 0.037 0.000 2.301 109 A HA 0.737 5.053 4.320 -0.007 0.000 0.298 109 A C -0.064 177.527 177.584 0.011 0.000 1.185 109 A CA -0.282 51.804 52.037 0.082 0.000 0.830 109 A CB 0.294 19.386 19.000 0.154 0.000 1.112 109 A HN 1.152 nan 8.150 nan 0.000 0.508 110 c N 1.322 119.902 118.600 -0.032 0.000 2.456 110 c HA 0.891 5.457 4.570 -0.007 0.000 0.325 110 c C 0.124 173.987 174.090 -0.379 0.000 1.217 110 c CA -0.356 55.762 56.329 -0.351 0.000 1.687 110 c CB 0.891 42.947 42.510 -0.756 0.000 2.270 110 c HN 1.001 nan 8.230 nan 0.000 0.499 111 E N 0.385 120.364 120.200 -0.368 0.000 2.388 111 E HA 0.523 4.869 4.350 -0.007 0.000 0.280 111 E C -0.365 176.261 176.600 0.043 0.000 1.019 111 E CA 0.257 56.634 56.400 -0.039 0.000 0.806 111 E CB 1.999 31.711 29.700 0.020 0.000 1.246 111 E HN 1.413 nan 8.360 nan 0.000 0.443 112 G N 2.167 111.076 108.800 0.181 0.000 2.710 112 G HA2 -0.205 3.751 3.960 -0.007 0.000 0.668 112 G HA3 -0.205 3.751 3.960 -0.007 0.000 0.668 112 G C -1.074 173.925 174.900 0.166 0.000 1.320 112 G CA -0.224 44.955 45.100 0.132 0.000 0.860 112 G HN 0.601 nan 8.290 nan 0.000 0.538 113 N N 1.045 119.802 118.700 0.097 0.000 2.491 113 N HA 0.539 5.275 4.740 -0.007 0.000 0.274 113 N C -1.804 173.738 175.510 0.053 0.000 1.023 113 N CA -1.173 51.925 53.050 0.079 0.000 0.902 113 N CB 1.312 39.829 38.487 0.051 0.000 1.267 113 N HN 0.672 nan 8.380 nan 0.000 0.503 114 P HA -0.006 nan 4.420 nan 0.000 0.269 114 P C -1.147 176.221 177.300 0.113 0.000 1.215 114 P CA -0.017 63.125 63.100 0.071 0.000 0.780 114 P CB 0.667 32.392 31.700 0.042 0.000 0.898 115 Y N 2.722 123.006 120.300 -0.027 0.000 2.585 115 Y HA 0.343 4.889 4.550 -0.007 0.000 0.354 115 Y C 0.158 176.027 175.900 -0.052 0.000 1.024 115 Y CA -0.309 57.769 58.100 -0.036 0.000 1.321 115 Y CB -0.251 38.176 38.460 -0.055 0.000 1.151 115 Y HN 0.255 nan 8.280 nan 0.000 0.525 116 V N 3.877 123.662 119.914 -0.215 0.000 3.160 116 V HA 0.751 4.866 4.120 -0.007 0.000 0.310 116 V C -2.998 172.973 176.094 -0.206 0.000 1.181 116 V CA -3.325 58.868 62.300 -0.178 0.000 1.047 116 V CB 2.035 33.818 31.823 -0.068 0.000 1.068 116 V HN 0.430 nan 8.190 nan 0.000 0.441 117 P HA 0.306 nan 4.420 nan 0.000 0.271 117 P C 0.434 177.712 177.300 -0.036 0.000 1.216 117 P CA 0.326 63.375 63.100 -0.085 0.000 0.771 117 P CB 1.033 32.707 31.700 -0.042 0.000 0.864 118 V N -0.353 119.558 119.914 -0.005 0.000 3.451 118 V HA 0.311 4.427 4.120 -0.007 0.000 0.288 118 V C 0.211 176.376 176.094 0.118 0.000 1.502 118 V CA 0.395 62.717 62.300 0.037 0.000 1.026 118 V CB -0.547 31.288 31.823 0.021 0.000 0.840 118 V HN 0.603 nan 8.190 nan 0.000 0.437 119 H N -0.408 118.662 119.070 0.001 0.000 3.038 119 H HA 0.434 4.985 4.556 -0.007 0.000 0.362 119 H C -2.322 173.038 175.328 0.053 0.000 1.167 119 H CA -0.644 55.420 56.048 0.025 0.000 1.197 119 H CB 2.505 32.267 29.762 0.002 0.000 1.840 119 H HN 0.195 nan 8.280 nan 0.000 0.540 120 F N 4.488 124.061 119.950 -0.628 0.000 2.391 120 F HA 0.140 4.663 4.527 -0.005 0.000 0.359 120 F C 0.652 175.946 175.800 -0.844 0.000 1.122 120 F CA -0.135 57.542 58.000 -0.538 0.000 1.120 120 F CB 0.919 39.727 39.000 -0.320 0.000 1.142 120 F HN 0.683 nan 8.300 nan 0.000 0.483 121 D N 3.527 123.421 120.400 -0.843 0.000 2.201 121 D HA 0.368 5.004 4.640 -0.007 0.000 0.209 121 D C -0.268 175.858 176.300 -0.290 0.000 0.961 121 D CA 1.178 54.928 54.000 -0.416 0.000 0.861 121 D CB 0.457 41.156 40.800 -0.169 0.000 0.997 121 D HN 0.603 nan 8.370 nan 0.000 0.486 122 A N -1.145 121.341 122.820 -0.557 0.000 2.522 122 A HA 0.540 4.856 4.320 -0.007 0.000 0.291 122 A C -1.321 176.092 177.584 -0.286 0.000 1.039 122 A CA -0.343 51.559 52.037 -0.225 0.000 0.643 122 A CB 0.611 19.549 19.000 -0.104 0.000 1.310 122 A HN 0.128 nan 8.150 nan 0.000 0.436 123 S N -0.317 115.413 115.700 0.049 0.000 2.503 123 S HA 0.886 5.352 4.470 -0.007 0.000 0.301 123 S C -0.038 174.602 174.600 0.067 0.000 1.087 123 S CA 0.035 58.289 58.200 0.091 0.000 1.042 123 S CB 1.142 64.474 63.200 0.220 0.000 1.043 123 S HN 2.274 nan 8.310 nan 0.000 0.489 124 V N 0.000 119.964 119.914 0.084 0.000 2.409 124 V HA 0.000 4.116 4.120 -0.007 0.000 0.244 124 V CA 0.000 62.350 62.300 0.083 0.000 1.235 124 V CB 0.000 31.841 31.823 0.030 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556