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 2ywq_1_B DATA FIRST_RESID 2 DATA SEQUENCE NIYKLIGRNL EITDAIRDYV EKKLARLDRY QDGELXAKVV LSLAGXXXXX DATA SEQUENCE XKARAEIQVD LPGGLVRVEE EDADLYAAID RAVDRLETQV KRFR 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.551 175.510 0.069 0.000 1.280 2 N CA 0.000 53.085 53.050 0.058 0.000 0.885 2 N CB 0.000 38.534 38.487 0.078 0.000 1.341 3 I N 4.845 125.423 120.570 0.013 0.000 2.278 3 I HA 0.108 4.280 4.170 0.003 0.000 0.296 3 I C 0.890 176.979 176.117 -0.046 0.000 1.121 3 I CA -0.627 60.630 61.300 -0.072 0.000 1.267 3 I CB 0.055 38.008 38.000 -0.077 0.000 1.447 3 I HN 0.605 nan 8.210 nan 0.000 0.509 4 Y N 4.458 124.755 120.300 -0.004 0.000 2.516 4 Y HA 0.244 4.796 4.550 0.004 0.000 0.291 4 Y C 0.663 176.561 175.900 -0.003 0.000 1.131 4 Y CA -0.171 57.926 58.100 -0.004 0.000 1.281 4 Y CB -0.086 38.371 38.460 -0.005 0.000 1.013 4 Y HN 0.377 nan 8.280 nan 0.000 0.554 5 K N 0.821 120.995 120.400 -0.377 0.000 2.588 5 K HA 0.479 4.801 4.320 0.003 0.000 0.250 5 K C -2.520 173.949 176.600 -0.219 0.000 0.972 5 K CA -0.893 55.267 56.287 -0.212 0.000 0.821 5 K CB 1.519 33.932 32.500 -0.145 0.000 1.249 5 K HN 0.171 nan 8.250 nan 0.000 0.442 6 L N 7.132 128.288 121.223 -0.111 0.000 2.446 6 L HA 0.599 4.941 4.340 0.003 0.000 0.268 6 L C -1.369 175.468 176.870 -0.056 0.000 0.975 6 L CA -0.381 54.405 54.840 -0.089 0.000 0.848 6 L CB 1.227 43.246 42.059 -0.068 0.000 1.225 6 L HN 0.656 nan 8.230 nan 0.000 0.410 7 I N 0.801 121.339 120.570 -0.054 0.000 3.042 7 I HA 1.040 5.212 4.170 0.003 0.000 0.310 7 I C -0.326 175.767 176.117 -0.041 0.000 1.117 7 I CA -0.917 60.360 61.300 -0.039 0.000 1.003 7 I CB 2.528 40.510 38.000 -0.029 0.000 1.228 7 I HN 0.664 nan 8.210 nan 0.000 0.443 8 G N 2.242 111.020 108.800 -0.036 0.000 2.687 8 G HA2 0.613 4.575 3.960 0.003 0.000 0.301 8 G HA3 0.613 4.575 3.960 0.003 0.000 0.301 8 G C -1.247 173.634 174.900 -0.032 0.000 1.416 8 G CA -0.912 44.164 45.100 -0.040 0.000 1.005 8 G HN 0.642 nan 8.290 nan 0.000 0.509 9 R N 2.395 122.877 120.500 -0.031 0.000 2.265 9 R HA 0.317 4.658 4.340 0.003 0.000 0.319 9 R C 0.035 176.319 176.300 -0.026 0.000 1.006 9 R CA -0.688 55.397 56.100 -0.025 0.000 0.880 9 R CB 0.701 30.988 30.300 -0.021 0.000 1.077 9 R HN 0.602 nan 8.270 nan 0.000 0.454 10 N N 1.284 119.971 118.700 -0.022 0.000 2.747 10 N HA -0.208 4.534 4.740 0.003 0.000 0.249 10 N C -1.020 174.474 175.510 -0.028 0.000 1.107 10 N CA 1.152 54.189 53.050 -0.022 0.000 0.707 10 N CB -0.725 37.749 38.487 -0.021 0.000 1.054 10 N HN 0.561 nan 8.380 nan 0.000 0.555 11 L N -0.733 120.472 121.223 -0.030 0.000 2.612 11 L HA 0.360 4.702 4.340 0.003 0.000 0.256 11 L C -1.054 175.796 176.870 -0.034 0.000 0.949 11 L CA -0.594 54.224 54.840 -0.038 0.000 0.867 11 L CB 2.186 44.213 42.059 -0.054 0.000 1.417 11 L HN 0.007 nan 8.230 nan 0.000 0.414 12 E N 4.087 124.267 120.200 -0.032 0.000 2.151 12 E HA 0.316 4.668 4.350 0.003 0.000 0.275 12 E C -0.966 175.616 176.600 -0.030 0.000 0.936 12 E CA -0.897 55.488 56.400 -0.025 0.000 0.777 12 E CB 1.348 31.038 29.700 -0.017 0.000 1.108 12 E HN 0.474 nan 8.360 nan 0.000 0.401 13 I N 5.454 126.008 120.570 -0.026 0.000 2.389 13 I HA 0.020 4.192 4.170 0.003 0.000 0.295 13 I C 1.018 177.128 176.117 -0.011 0.000 1.117 13 I CA 0.140 61.425 61.300 -0.025 0.000 1.317 13 I CB -0.609 37.377 38.000 -0.024 0.000 1.431 13 I HN 0.509 nan 8.210 nan 0.000 0.521 14 T N 1.132 115.682 114.554 -0.006 0.000 2.862 14 T HA 0.284 4.636 4.350 0.003 0.000 0.276 14 T C 0.892 175.606 174.700 0.023 0.000 0.974 14 T CA -0.635 61.471 62.100 0.009 0.000 0.966 14 T CB 1.599 70.475 68.868 0.015 0.000 1.072 14 T HN 0.404 nan 8.240 nan 0.000 0.538 15 D N 0.334 120.752 120.400 0.029 0.000 2.178 15 D HA 0.046 4.688 4.640 0.003 0.000 0.202 15 D C 2.269 178.607 176.300 0.063 0.000 0.974 15 D CA 1.395 55.418 54.000 0.038 0.000 0.841 15 D CB -0.726 40.093 40.800 0.032 0.000 0.953 15 D HN 0.701 nan 8.370 nan 0.000 0.478 16 A N 0.570 123.434 122.820 0.073 0.000 1.898 16 A HA -0.112 4.210 4.320 0.003 0.000 0.216 16 A C 2.309 179.999 177.584 0.177 0.000 1.181 16 A CA 0.803 52.909 52.037 0.115 0.000 0.620 16 A CB -0.594 18.471 19.000 0.109 0.000 0.819 16 A HN 0.180 nan 8.150 nan 0.000 0.442 17 I N -1.298 119.344 120.570 0.121 0.000 2.233 17 I HA -0.202 3.969 4.170 0.003 0.000 0.243 17 I C 2.716 178.903 176.117 0.118 0.000 1.093 17 I CA 1.456 62.809 61.300 0.089 0.000 1.380 17 I CB -0.310 37.666 38.000 -0.041 0.000 1.067 17 I HN 0.348 nan 8.210 nan 0.000 0.413 18 R N 1.043 121.587 120.500 0.073 0.000 2.091 18 R HA -0.220 4.121 4.340 0.003 0.000 0.238 18 R C 1.718 178.067 176.300 0.081 0.000 1.136 18 R CA 2.207 58.342 56.100 0.057 0.000 0.959 18 R CB -0.153 30.167 30.300 0.033 0.000 0.856 18 R HN 0.296 nan 8.270 nan 0.000 0.437 19 D N -0.959 119.503 120.400 0.104 0.000 2.144 19 D HA -0.163 4.479 4.640 0.003 0.000 0.200 19 D C 1.406 177.785 176.300 0.132 0.000 0.978 19 D CA 1.032 55.090 54.000 0.098 0.000 0.833 19 D CB -0.182 40.675 40.800 0.094 0.000 0.961 19 D HN 0.251 nan 8.370 nan 0.000 0.470 20 Y N 1.086 121.436 120.300 0.084 0.000 2.089 20 Y HA -0.236 4.315 4.550 0.002 0.000 0.282 20 Y C 2.221 178.166 175.900 0.075 0.000 1.139 20 Y CA 1.219 59.390 58.100 0.118 0.000 1.123 20 Y CB -0.484 38.142 38.460 0.277 0.000 0.980 20 Y HN -0.184 nan 8.280 nan 0.000 0.493 21 V N 0.384 120.428 119.914 0.217 0.000 2.380 21 V HA -0.337 3.784 4.120 0.003 0.000 0.251 21 V C 2.254 178.349 176.094 0.002 0.000 1.063 21 V CA 2.322 64.674 62.300 0.087 0.000 1.055 21 V CB -0.693 31.169 31.823 0.066 0.000 0.657 21 V HN 0.431 nan 8.190 nan 0.000 0.455 22 E N -0.002 120.204 120.200 0.010 0.000 2.047 22 E HA -0.257 4.095 4.350 0.003 0.000 0.191 22 E C 2.360 178.939 176.600 -0.036 0.000 0.987 22 E CA 1.471 57.866 56.400 -0.009 0.000 0.799 22 E CB -0.132 29.571 29.700 0.006 0.000 0.752 22 E HN 0.543 nan 8.360 nan 0.000 0.449 23 K N 0.424 120.789 120.400 -0.059 0.000 2.057 23 K HA -0.189 4.133 4.320 0.003 0.000 0.207 23 K C 1.939 178.464 176.600 -0.126 0.000 1.049 23 K CA 1.205 57.436 56.287 -0.093 0.000 0.931 23 K CB 0.160 32.587 32.500 -0.122 0.000 0.714 23 K HN -0.101 nan 8.250 nan 0.000 0.440 24 K N 0.764 121.056 120.400 -0.180 0.000 2.057 24 K HA -0.067 4.255 4.320 0.003 0.000 0.206 24 K C 2.131 178.691 176.600 -0.067 0.000 1.050 24 K CA 1.018 57.209 56.287 -0.160 0.000 0.935 24 K CB -0.246 32.132 32.500 -0.204 0.000 0.715 24 K HN 0.260 nan 8.250 nan 0.000 0.439 25 L N 0.569 121.764 121.223 -0.047 0.000 2.291 25 L HA -0.051 4.291 4.340 0.003 0.000 0.214 25 L C 2.353 179.219 176.870 -0.006 0.000 1.120 25 L CA 0.595 55.424 54.840 -0.019 0.000 0.799 25 L CB -0.462 41.585 42.059 -0.020 0.000 0.925 25 L HN 0.063 nan 8.230 nan 0.000 0.446 26 A N 0.350 123.159 122.820 -0.019 0.000 2.019 26 A HA -0.180 4.142 4.320 0.003 0.000 0.219 26 A C 2.285 179.862 177.584 -0.012 0.000 1.164 26 A CA 1.078 53.105 52.037 -0.015 0.000 0.644 26 A CB -0.399 18.585 19.000 -0.026 0.000 0.805 26 A HN 0.356 nan 8.150 nan 0.000 0.449 27 R N -0.317 120.179 120.500 -0.007 0.000 2.200 27 R HA -0.053 4.288 4.340 0.003 0.000 0.234 27 R C 1.544 177.878 176.300 0.055 0.000 1.127 27 R CA 1.177 57.278 56.100 0.001 0.000 0.989 27 R CB -0.517 29.797 30.300 0.023 0.000 0.869 27 R HN 0.531 nan 8.270 nan 0.000 0.459 28 L N 0.427 121.720 121.223 0.118 0.000 2.313 28 L HA -0.071 4.271 4.340 0.003 0.000 0.214 28 L C 1.463 178.445 176.870 0.187 0.000 1.119 28 L CA 0.648 55.646 54.840 0.263 0.000 0.809 28 L CB -0.318 41.830 42.059 0.148 0.000 0.933 28 L HN 0.059 nan 8.230 nan 0.000 0.449 29 D N 1.270 121.699 120.400 0.048 0.000 2.309 29 D HA -0.148 4.494 4.640 0.003 0.000 0.212 29 D C 1.626 177.901 176.300 -0.042 0.000 0.968 29 D CA 0.818 54.825 54.000 0.012 0.000 0.882 29 D CB 0.047 40.842 40.800 -0.008 0.000 0.918 29 D HN 0.494 nan 8.370 nan 0.000 0.503 30 R N -0.465 119.934 120.500 -0.169 0.000 2.555 30 R HA 0.072 4.413 4.340 0.003 0.000 0.272 30 R C 0.097 176.137 176.300 -0.434 0.000 1.089 30 R CA -0.029 55.893 56.100 -0.296 0.000 1.126 30 R CB -0.319 29.757 30.300 -0.372 0.000 1.250 30 R HN 0.111 nan 8.270 nan 0.000 0.551 31 Y N 0.699 121.003 120.300 0.007 0.000 2.563 31 Y HA 0.219 4.771 4.550 0.003 0.000 0.250 31 Y C 0.073 175.988 175.900 0.025 0.000 1.126 31 Y CA -0.523 57.588 58.100 0.017 0.000 1.231 31 Y CB 0.792 39.264 38.460 0.019 0.000 1.288 31 Y HN 0.238 nan 8.280 nan 0.000 0.537 32 Q N -1.414 118.461 119.800 0.125 0.000 2.721 32 Q HA 0.155 4.497 4.340 0.003 0.000 0.282 32 Q C -1.059 174.970 176.000 0.049 0.000 0.932 32 Q CA -0.354 55.502 55.803 0.090 0.000 0.816 32 Q CB 0.872 29.671 28.738 0.101 0.000 1.506 32 Q HN 0.117 nan 8.270 nan 0.000 0.399 33 D N 1.037 121.461 120.400 0.040 0.000 2.213 33 D HA 0.036 4.678 4.640 0.003 0.000 0.205 33 D C 0.931 177.245 176.300 0.024 0.000 0.961 33 D CA 1.348 55.362 54.000 0.025 0.000 0.853 33 D CB 0.154 40.967 40.800 0.021 0.000 0.967 33 D HN 0.694 nan 8.370 nan 0.000 0.496 34 G N 1.261 110.080 108.800 0.031 0.000 2.690 34 G HA2 -0.013 3.949 3.960 0.003 0.000 0.239 34 G HA3 -0.013 3.949 3.960 0.003 0.000 0.239 34 G C 0.275 175.188 174.900 0.021 0.000 1.233 34 G CA -0.281 44.834 45.100 0.026 0.000 0.847 34 G HN -0.083 nan 8.290 nan 0.000 0.588 35 E N -0.187 120.023 120.200 0.017 0.000 2.331 35 E HA 0.329 4.681 4.350 0.003 0.000 0.272 35 E C 0.268 176.878 176.600 0.016 0.000 1.036 35 E CA -0.075 56.335 56.400 0.016 0.000 0.864 35 E CB 1.704 31.413 29.700 0.015 0.000 1.035 35 E HN 0.244 nan 8.360 nan 0.000 0.408 39 K N 1.571 121.734 120.400 -0.395 0.000 2.376 39 K HA 0.712 5.034 4.320 0.003 0.000 0.257 39 K C -1.682 174.782 176.600 -0.227 0.000 0.939 39 K CA -0.457 55.531 56.287 -0.500 0.000 0.809 39 K CB 1.781 34.062 32.500 -0.364 0.000 1.121 39 K HN 0.586 nan 8.250 nan 0.000 0.425 40 V N 4.397 124.195 119.914 -0.193 0.000 2.487 40 V HA 0.383 4.505 4.120 0.003 0.000 0.298 40 V C -0.788 175.254 176.094 -0.086 0.000 1.028 40 V CA -0.914 61.320 62.300 -0.110 0.000 0.860 40 V CB 1.802 33.573 31.823 -0.087 0.000 0.991 40 V HN 0.544 nan 8.190 nan 0.000 0.427 41 V N 6.493 126.370 119.914 -0.062 0.000 2.378 41 V HA 0.501 4.623 4.120 0.003 0.000 0.288 41 V C -0.337 175.730 176.094 -0.046 0.000 1.016 41 V CA -0.422 61.848 62.300 -0.049 0.000 0.840 41 V CB 1.567 33.368 31.823 -0.037 0.000 0.994 41 V HN 0.640 nan 8.190 nan 0.000 0.431 42 L N 5.076 126.269 121.223 -0.051 0.000 2.313 42 L HA 0.798 5.140 4.340 0.003 0.000 0.283 42 L C 0.126 176.965 176.870 -0.053 0.000 1.013 42 L CA -0.114 54.691 54.840 -0.058 0.000 0.816 42 L CB 1.988 43.999 42.059 -0.079 0.000 1.236 42 L HN 0.794 nan 8.230 nan 0.000 0.419 43 S N 3.308 118.979 115.700 -0.049 0.000 2.595 43 S HA 0.712 5.184 4.470 0.003 0.000 0.281 43 S C -1.146 173.429 174.600 -0.041 0.000 1.117 43 S CA -0.956 57.219 58.200 -0.041 0.000 0.873 43 S CB 2.253 65.435 63.200 -0.030 0.000 1.108 43 S HN 0.283 nan 8.310 nan 0.000 0.477 44 L N 1.973 123.175 121.223 -0.036 0.000 2.295 44 L HA 0.566 4.908 4.340 0.003 0.000 0.281 44 L C 0.424 177.280 176.870 -0.023 0.000 1.018 44 L CA -0.497 54.324 54.840 -0.032 0.000 0.841 44 L CB 0.742 42.781 42.059 -0.033 0.000 1.218 44 L HN 1.070 nan 8.230 nan 0.000 0.424 45 A N 3.394 126.202 122.820 -0.020 0.000 3.063 45 A HA 0.518 4.840 4.320 0.003 0.000 0.263 45 A C 1.144 178.721 177.584 -0.013 0.000 1.736 45 A CA -0.017 52.012 52.037 -0.014 0.000 1.408 45 A CB -0.760 18.232 19.000 -0.012 0.000 1.108 45 A HN 0.782 nan 8.150 nan 0.000 0.621 54 A N 3.127 125.935 122.820 -0.021 0.000 2.435 54 A HA 0.895 5.217 4.320 0.003 0.000 0.304 54 A C -1.405 176.163 177.584 -0.028 0.000 1.064 54 A CA -0.727 51.291 52.037 -0.033 0.000 0.727 54 A CB 1.662 20.633 19.000 -0.049 0.000 1.284 54 A HN 0.615 nan 8.150 nan 0.000 0.415 55 R N 0.965 121.446 120.500 -0.032 0.000 2.621 55 R HA 0.698 5.040 4.340 0.003 0.000 0.292 55 R C -1.023 175.258 176.300 -0.032 0.000 0.969 55 R CA -0.359 55.725 56.100 -0.026 0.000 0.887 55 R CB 1.858 32.146 30.300 -0.020 0.000 1.180 55 R HN 1.022 nan 8.270 nan 0.000 0.450 56 A N 4.011 126.817 122.820 -0.024 0.000 2.291 56 A HA 0.396 4.718 4.320 0.003 0.000 0.311 56 A C -1.073 176.500 177.584 -0.019 0.000 1.224 56 A CA -0.657 51.365 52.037 -0.024 0.000 0.821 56 A CB 1.058 20.049 19.000 -0.014 0.000 1.172 56 A HN 0.810 nan 8.150 nan 0.000 0.494 57 E N 2.247 122.431 120.200 -0.025 0.000 2.155 57 E HA 0.549 4.901 4.350 0.003 0.000 0.264 57 E C -1.228 175.353 176.600 -0.032 0.000 0.886 57 E CA -0.153 56.233 56.400 -0.023 0.000 0.752 57 E CB 1.837 31.524 29.700 -0.022 0.000 1.133 57 E HN 0.643 nan 8.360 nan 0.000 0.414 58 I N 2.349 122.902 120.570 -0.029 0.000 2.545 58 I HA 0.287 4.458 4.170 0.003 0.000 0.292 58 I C -0.553 175.543 176.117 -0.036 0.000 1.040 58 I CA -0.727 60.549 61.300 -0.040 0.000 1.068 58 I CB 2.089 40.068 38.000 -0.035 0.000 1.251 58 I HN 0.387 nan 8.210 nan 0.000 0.424 59 Q N 5.539 125.313 119.800 -0.043 0.000 2.304 59 Q HA 0.631 4.973 4.340 0.003 0.000 0.270 59 Q C -2.089 173.898 176.000 -0.021 0.000 1.035 59 Q CA -0.573 55.215 55.803 -0.024 0.000 0.781 59 Q CB 3.146 31.885 28.738 0.001 0.000 1.261 59 Q HN 0.587 nan 8.270 nan 0.000 0.444 60 V N 3.362 123.256 119.914 -0.034 0.000 2.604 60 V HA 0.452 4.573 4.120 0.003 0.000 0.305 60 V C -1.388 174.678 176.094 -0.046 0.000 1.043 60 V CA -0.456 61.827 62.300 -0.029 0.000 0.888 60 V CB 2.082 33.870 31.823 -0.057 0.000 0.995 60 V HN 0.902 nan 8.190 nan 0.000 0.429 61 D N 5.724 126.127 120.400 0.006 0.000 2.295 61 D HA 0.563 5.205 4.640 0.003 0.000 0.248 61 D C -0.335 175.927 176.300 -0.064 0.000 1.154 61 D CA 0.243 54.231 54.000 -0.019 0.000 0.857 61 D CB 1.230 42.043 40.800 0.021 0.000 1.117 61 D HN 0.495 nan 8.370 nan 0.000 0.468 62 L N 3.641 124.787 121.223 -0.129 0.000 2.299 62 L HA 0.580 4.922 4.340 0.003 0.000 0.268 62 L C -2.210 174.636 176.870 -0.040 0.000 1.012 62 L CA -2.070 52.685 54.840 -0.142 0.000 0.816 62 L CB 0.622 42.450 42.059 -0.384 0.000 1.355 62 L HN 0.205 nan 8.230 nan 0.000 0.457 63 P HA 0.236 nan 4.420 nan 0.000 0.276 63 P C 0.019 177.396 177.300 0.127 0.000 1.253 63 P CA 0.186 63.323 63.100 0.061 0.000 0.766 63 P CB 0.720 32.461 31.700 0.067 0.000 0.845 64 G N 2.386 111.250 108.800 0.106 0.000 2.324 64 G HA2 0.168 4.130 3.960 0.003 0.000 0.292 64 G HA3 0.168 4.130 3.960 0.003 0.000 0.292 64 G C 0.334 175.375 174.900 0.235 0.000 1.079 64 G CA -0.078 45.105 45.100 0.138 0.000 1.026 64 G HN 0.998 nan 8.290 nan 0.000 0.506 65 G N -1.644 107.259 108.800 0.172 0.000 2.347 65 G HA2 0.630 4.592 3.960 0.003 0.000 0.341 65 G HA3 0.630 4.592 3.960 0.003 0.000 0.341 65 G C -0.801 174.119 174.900 0.033 0.000 1.287 65 G CA 0.013 45.242 45.100 0.214 0.000 0.984 65 G HN 2.138 nan 8.290 nan 0.000 0.526 66 L N -3.088 118.145 121.223 0.016 0.000 2.765 66 L HA 1.010 5.352 4.340 0.003 0.000 0.263 66 L C -0.988 175.834 176.870 -0.080 0.000 1.068 66 L CA -1.262 53.511 54.840 -0.110 0.000 0.903 66 L CB 1.557 43.597 42.059 -0.030 0.000 1.512 66 L HN 1.956 nan 8.230 nan 0.000 0.404 67 V N 0.433 120.283 119.914 -0.106 0.000 2.817 67 V HA 0.724 4.846 4.120 0.003 0.000 0.303 67 V C -1.483 174.590 176.094 -0.035 0.000 1.151 67 V CA -0.322 61.951 62.300 -0.045 0.000 0.929 67 V CB 1.967 33.753 31.823 -0.061 0.000 1.030 67 V HN 1.170 nan 8.190 nan 0.000 0.427 68 R N 4.976 125.471 120.500 -0.007 0.000 2.534 68 R HA 0.857 5.199 4.340 0.003 0.000 0.301 68 R C -1.569 174.728 176.300 -0.004 0.000 0.961 68 R CA -0.365 55.731 56.100 -0.008 0.000 0.871 68 R CB 2.091 32.392 30.300 0.001 0.000 1.170 68 R HN 0.930 nan 8.270 nan 0.000 0.446 69 V N 0.288 120.197 119.914 -0.010 0.000 2.656 69 V HA 0.589 4.711 4.120 0.003 0.000 0.307 69 V C -0.782 175.308 176.094 -0.006 0.000 1.051 69 V CA -0.846 61.451 62.300 -0.006 0.000 0.893 69 V CB 1.762 33.581 31.823 -0.008 0.000 0.999 69 V HN 0.850 nan 8.190 nan 0.000 0.426 70 E N 2.767 122.966 120.200 -0.003 0.000 2.191 70 E HA 0.510 4.862 4.350 0.003 0.000 0.263 70 E C -1.377 175.222 176.600 -0.002 0.000 0.881 70 E CA -0.423 55.974 56.400 -0.004 0.000 0.757 70 E CB 2.003 31.701 29.700 -0.004 0.000 1.147 70 E HN 0.876 nan 8.360 nan 0.000 0.414 71 E N 2.575 122.774 120.200 -0.002 0.000 2.312 71 E HA 0.437 4.789 4.350 0.003 0.000 0.267 71 E C -0.839 175.760 176.600 -0.001 0.000 0.894 71 E CA -0.644 55.757 56.400 0.001 0.000 0.773 71 E CB 2.009 31.713 29.700 0.007 0.000 1.241 71 E HN 0.487 nan 8.360 nan 0.000 0.432 72 E N 0.744 120.945 120.200 0.001 0.000 2.312 72 E HA 0.520 4.872 4.350 0.003 0.000 0.267 72 E C -0.952 175.650 176.600 0.002 0.000 0.894 72 E CA -0.662 55.737 56.400 -0.002 0.000 0.773 72 E CB 2.459 32.158 29.700 -0.003 0.000 1.241 72 E HN 0.309 nan 8.360 nan 0.000 0.432 73 D N -0.607 119.793 120.400 -0.000 0.000 2.738 73 D HA 0.233 4.874 4.640 0.003 0.000 0.308 73 D C -0.059 176.242 176.300 0.002 0.000 1.311 73 D CA -0.234 53.770 54.000 0.006 0.000 0.799 73 D CB 1.675 42.484 40.800 0.015 0.000 1.332 73 D HN 0.425 nan 8.370 nan 0.000 0.441 74 A N 0.400 123.225 122.820 0.007 0.000 1.972 74 A HA 0.012 4.334 4.320 0.003 0.000 0.219 74 A C 0.498 178.084 177.584 0.004 0.000 1.169 74 A CA 2.293 54.333 52.037 0.006 0.000 0.635 74 A CB -0.458 18.548 19.000 0.010 0.000 0.810 74 A HN 0.591 nan 8.150 nan 0.000 0.446 75 D N -4.326 116.078 120.400 0.008 0.000 2.596 75 D HA 0.384 5.026 4.640 0.003 0.000 0.234 75 D C 0.392 176.677 176.300 -0.026 0.000 1.181 75 D CA -0.761 53.240 54.000 0.001 0.000 0.856 75 D CB 0.615 41.436 40.800 0.035 0.000 1.498 75 D HN -0.123 nan 8.370 nan 0.000 0.446 76 L N 1.068 122.235 121.223 -0.094 0.000 2.021 76 L HA -0.195 4.147 4.340 0.003 0.000 0.215 76 L C 1.537 178.264 176.870 -0.238 0.000 1.074 76 L CA 1.928 56.643 54.840 -0.208 0.000 0.760 76 L CB -0.930 40.912 42.059 -0.362 0.000 0.889 76 L HN 0.657 nan 8.230 nan 0.000 0.433 77 Y N -0.735 119.484 120.300 -0.134 0.000 2.242 77 Y HA -0.126 4.425 4.550 0.001 0.000 0.291 77 Y C 2.473 178.364 175.900 -0.014 0.000 1.137 77 Y CA 1.278 59.265 58.100 -0.189 0.000 1.181 77 Y CB -0.950 37.294 38.460 -0.360 0.000 0.989 77 Y HN 0.306 nan 8.280 nan 0.000 0.527 78 A N -0.258 122.639 122.820 0.128 0.000 1.968 78 A HA 0.000 4.322 4.320 0.003 0.000 0.217 78 A C 2.414 180.044 177.584 0.077 0.000 1.169 78 A CA 1.359 53.458 52.037 0.103 0.000 0.638 78 A CB -1.050 17.990 19.000 0.067 0.000 0.812 78 A HN 0.365 nan 8.150 nan 0.000 0.446 79 A N 0.162 123.007 122.820 0.042 0.000 1.898 79 A HA -0.061 4.261 4.320 0.003 0.000 0.216 79 A C 2.097 179.705 177.584 0.041 0.000 1.181 79 A CA 1.471 53.522 52.037 0.023 0.000 0.620 79 A CB -0.564 18.431 19.000 -0.009 0.000 0.819 79 A HN 0.482 nan 8.150 nan 0.000 0.442 80 I N -0.231 120.378 120.570 0.064 0.000 2.226 80 I HA -0.228 3.944 4.170 0.003 0.000 0.245 80 I C 1.913 178.110 176.117 0.133 0.000 1.100 80 I CA 1.440 62.804 61.300 0.106 0.000 1.374 80 I CB -0.528 37.585 38.000 0.187 0.000 1.057 80 I HN 0.240 nan 8.210 nan 0.000 0.413 81 D N 0.607 121.117 120.400 0.184 0.000 2.104 81 D HA -0.223 4.419 4.640 0.003 0.000 0.194 81 D C 2.206 178.553 176.300 0.078 0.000 0.994 81 D CA 1.254 55.340 54.000 0.143 0.000 0.830 81 D CB -0.287 40.611 40.800 0.162 0.000 0.959 81 D HN 0.227 nan 8.370 nan 0.000 0.452 82 R N 0.418 120.957 120.500 0.066 0.000 2.075 82 R HA -0.069 4.273 4.340 0.003 0.000 0.232 82 R C 2.107 178.423 176.300 0.028 0.000 1.126 82 R CA 1.418 57.542 56.100 0.040 0.000 0.963 82 R CB -0.132 30.188 30.300 0.034 0.000 0.858 82 R HN 0.114 nan 8.270 nan 0.000 0.435 83 A N 0.182 123.019 122.820 0.028 0.000 1.902 83 A HA -0.093 4.228 4.320 0.003 0.000 0.217 83 A C 2.223 179.813 177.584 0.010 0.000 1.181 83 A CA 1.562 53.608 52.037 0.014 0.000 0.623 83 A CB -0.497 18.509 19.000 0.010 0.000 0.818 83 A HN 0.227 nan 8.150 nan 0.000 0.443 84 V N 0.474 120.400 119.914 0.020 0.000 2.427 84 V HA -0.209 3.913 4.120 0.003 0.000 0.248 84 V C 2.107 178.206 176.094 0.009 0.000 1.051 84 V CA 2.211 64.518 62.300 0.011 0.000 1.048 84 V CB -0.798 31.033 31.823 0.013 0.000 0.666 84 V HN 0.462 nan 8.190 nan 0.000 0.456 85 D N -0.103 120.307 120.400 0.016 0.000 2.097 85 D HA -0.113 4.529 4.640 0.003 0.000 0.197 85 D C 2.410 178.708 176.300 -0.002 0.000 0.984 85 D CA 1.085 55.093 54.000 0.013 0.000 0.826 85 D CB -0.250 40.562 40.800 0.021 0.000 0.973 85 D HN 0.237 nan 8.370 nan 0.000 0.460 86 R N -0.172 120.327 120.500 -0.001 0.000 2.120 86 R HA -0.107 4.235 4.340 0.003 0.000 0.234 86 R C 2.051 178.339 176.300 -0.021 0.000 1.123 86 R CA 0.481 56.576 56.100 -0.008 0.000 0.975 86 R CB -0.235 30.064 30.300 -0.001 0.000 0.866 86 R HN 0.117 nan 8.270 nan 0.000 0.446 87 L N 1.214 122.423 121.223 -0.024 0.000 2.027 87 L HA -0.141 4.201 4.340 0.003 0.000 0.206 87 L C 2.076 178.901 176.870 -0.075 0.000 1.074 87 L CA 1.826 56.641 54.840 -0.042 0.000 0.745 87 L CB -0.641 41.398 42.059 -0.033 0.000 0.898 87 L HN 0.149 nan 8.230 nan 0.000 0.433 88 E N -1.596 118.564 120.200 -0.067 0.000 2.171 88 E HA -0.237 4.114 4.350 0.003 0.000 0.197 88 E C 1.800 178.266 176.600 -0.224 0.000 0.997 88 E CA 1.716 58.038 56.400 -0.130 0.000 0.810 88 E CB 0.050 29.738 29.700 -0.020 0.000 0.738 88 E HN 0.499 nan 8.360 nan 0.000 0.467 89 T N 0.588 115.071 114.554 -0.118 0.000 2.857 89 T HA -0.099 4.253 4.350 0.003 0.000 0.266 89 T C 1.698 176.346 174.700 -0.087 0.000 1.048 89 T CA 0.910 62.952 62.100 -0.097 0.000 1.139 89 T CB 0.001 68.844 68.868 -0.042 0.000 0.874 89 T HN 0.168 nan 8.240 nan 0.000 0.455 90 Q N 0.611 120.376 119.800 -0.059 0.000 2.049 90 Q HA 0.029 4.371 4.340 0.003 0.000 0.198 90 Q C 2.658 178.673 176.000 0.026 0.000 0.971 90 Q CA 0.906 56.712 55.803 0.006 0.000 0.833 90 Q CB -0.907 27.844 28.738 0.022 0.000 0.896 90 Q HN 0.384 nan 8.270 nan 0.000 0.434 91 V N 2.894 122.750 119.914 -0.096 0.000 2.407 91 V HA -0.275 3.846 4.120 0.003 0.000 0.248 91 V C 2.535 178.548 176.094 -0.136 0.000 1.055 91 V CA 2.193 64.412 62.300 -0.133 0.000 1.049 91 V CB -0.743 30.960 31.823 -0.201 0.000 0.662 91 V HN 0.474 nan 8.190 nan 0.000 0.455 92 K N 0.048 120.232 120.400 -0.358 0.000 2.057 92 K HA -0.174 4.147 4.320 0.003 0.000 0.206 92 K C 2.126 178.695 176.600 -0.051 0.000 1.050 92 K CA 1.202 57.286 56.287 -0.338 0.000 0.935 92 K CB -0.307 31.892 32.500 -0.502 0.000 0.715 92 K HN 0.197 nan 8.250 nan 0.000 0.439 93 R N 0.064 120.551 120.500 -0.021 0.000 2.316 93 R HA -0.009 4.333 4.340 0.003 0.000 0.202 93 R C 1.406 177.734 176.300 0.046 0.000 1.029 93 R CA 0.446 56.555 56.100 0.015 0.000 1.018 93 R CB -0.656 29.646 30.300 0.004 0.000 0.888 93 R HN 0.269 nan 8.270 nan 0.000 0.471 94 F N 0.517 120.437 119.950 -0.050 0.000 2.805 94 F HA 0.035 4.564 4.527 0.002 0.000 0.301 94 F C 1.148 176.944 175.800 -0.008 0.000 1.196 94 F CA 0.551 58.535 58.000 -0.026 0.000 1.439 94 F CB 0.002 38.987 39.000 -0.025 0.000 1.117 94 F HN -0.144 nan 8.300 nan 0.000 0.581 95 R N 0.000 120.550 120.500 0.083 0.000 2.786 95 R HA 0.000 4.342 4.340 0.003 0.000 0.208 95 R CA 0.000 56.135 56.100 0.059 0.000 0.921 95 R CB 0.000 30.360 30.300 0.100 0.000 0.687 95 R HN 0.000 nan 8.270 nan 0.000 0.535