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 1urn_1_C DATA FIRST_RESID 2 DATA SEQUENCE AVPETRPNHT IYINNLNEKI KKDELKKSLH AIFSRFGQIL DILVSRSLKM DATA SEQUENCE RGQAFVIFKE VSSATNALRS MQGFPFYDKP MRIQYAKTDS DIIAKM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.589 177.584 0.008 0.000 1.274 2 A CA 0.000 52.040 52.037 0.006 0.000 0.836 2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 V N -1.822 118.099 119.914 0.012 0.000 2.405 3 V HA 0.455 4.575 4.120 -0.000 0.000 0.253 3 V C -1.978 174.133 176.094 0.029 0.000 0.963 3 V CA -0.803 61.508 62.300 0.018 0.000 1.003 3 V CB 0.513 32.349 31.823 0.021 0.000 1.251 3 V HN 0.620 nan 8.190 nan 0.000 0.520 4 P HA -0.199 nan 4.420 nan 0.000 0.218 4 P C 1.461 178.801 177.300 0.067 0.000 1.148 4 P CA 1.847 64.967 63.100 0.033 0.000 0.822 4 P CB 0.330 32.044 31.700 0.023 0.000 0.784 5 E N 0.555 120.792 120.200 0.063 0.000 2.409 5 E HA -0.122 4.228 4.350 -0.000 0.000 0.198 5 E C 1.276 177.983 176.600 0.177 0.000 1.024 5 E CA 1.711 58.167 56.400 0.094 0.000 0.861 5 E CB -1.274 28.438 29.700 0.020 0.000 0.788 5 E HN 0.345 nan 8.360 nan 0.000 0.521 6 T N -1.851 112.800 114.554 0.162 0.000 3.060 6 T HA 0.169 4.519 4.350 -0.000 0.000 0.249 6 T C 0.960 175.808 174.700 0.247 0.000 1.079 6 T CA -0.420 61.806 62.100 0.210 0.000 1.013 6 T CB 0.037 68.968 68.868 0.105 0.000 0.975 6 T HN -0.048 nan 8.240 nan 0.000 0.518 7 R N 2.392 122.965 120.500 0.121 0.000 2.254 7 R HA 0.387 4.727 4.340 -0.000 0.000 0.318 7 R C -2.815 173.242 176.300 -0.404 0.000 1.031 7 R CA -2.241 53.811 56.100 -0.080 0.000 0.905 7 R CB 0.603 30.877 30.300 -0.044 0.000 1.050 7 R HN 0.197 nan 8.270 nan 0.000 0.456 8 P HA -0.162 nan 4.420 nan 0.000 0.263 8 P C -0.715 176.226 177.300 -0.599 0.000 1.168 8 P CA 0.650 63.027 63.100 -1.204 0.000 0.759 8 P CB 0.444 31.752 31.700 -0.654 0.000 0.782 9 N N 1.180 119.594 118.700 -0.478 0.000 2.494 9 N HA 0.115 4.855 4.740 -0.000 0.000 0.270 9 N C 0.523 176.053 175.510 0.034 0.000 1.285 9 N CA -0.455 52.553 53.050 -0.070 0.000 0.812 9 N CB 0.816 39.359 38.487 0.094 0.000 1.557 9 N HN 0.314 nan 8.380 nan 0.000 0.487 10 H N -0.120 119.002 119.070 0.086 0.000 2.456 10 H HA 0.048 4.604 4.556 -0.000 0.000 0.296 10 H C 0.086 175.569 175.328 0.258 0.000 1.079 10 H CA 1.483 57.624 56.048 0.156 0.000 1.322 10 H CB 0.309 30.144 29.762 0.123 0.000 1.388 10 H HN 0.268 nan 8.280 nan 0.000 0.538 11 T N 1.854 116.619 114.554 0.351 0.000 2.824 11 T HA 0.446 4.796 4.350 -0.000 0.000 0.280 11 T C 0.160 175.055 174.700 0.324 0.000 0.995 11 T CA -0.739 61.552 62.100 0.319 0.000 1.009 11 T CB 1.244 70.287 68.868 0.292 0.000 0.955 11 T HN 0.191 nan 8.240 nan 0.000 0.452 12 I N 0.662 121.372 120.570 0.233 0.000 2.460 12 I HA 0.668 4.838 4.170 -0.000 0.000 0.298 12 I C -1.036 175.089 176.117 0.014 0.000 0.989 12 I CA -1.295 60.060 61.300 0.092 0.000 1.173 12 I CB 1.229 39.190 38.000 -0.064 0.000 1.338 12 I HN 0.560 nan 8.210 nan 0.000 0.456 13 Y N 6.453 126.642 120.300 -0.186 0.000 2.328 13 Y HA 0.713 5.263 4.550 -0.000 0.000 0.337 13 Y C -1.077 174.631 175.900 -0.319 0.000 0.966 13 Y CA -0.795 57.072 58.100 -0.387 0.000 1.136 13 Y CB 1.145 39.394 38.460 -0.352 0.000 1.170 13 Y HN 0.521 nan 8.280 nan 0.000 0.470 14 I N 7.744 127.833 120.570 -0.801 0.000 2.404 14 I HA 0.373 4.543 4.170 -0.000 0.000 0.293 14 I C -0.702 174.979 176.117 -0.727 0.000 0.992 14 I CA -0.751 60.212 61.300 -0.562 0.000 1.149 14 I CB 1.464 39.274 38.000 -0.316 0.000 1.315 14 I HN 0.727 nan 8.210 nan 0.000 0.446 15 N N 4.266 122.697 118.700 -0.448 0.000 3.167 15 N HA 0.345 5.085 4.740 -0.000 0.000 0.323 15 N C -0.073 175.379 175.510 -0.097 0.000 1.478 15 N CA -0.854 52.013 53.050 -0.305 0.000 0.753 15 N CB 0.663 39.009 38.487 -0.236 0.000 1.721 15 N HN 0.566 nan 8.380 nan 0.000 0.618 16 N N -1.756 116.922 118.700 -0.036 0.000 2.776 16 N HA -0.144 4.596 4.740 -0.000 0.000 0.249 16 N C -1.431 174.102 175.510 0.038 0.000 1.111 16 N CA 0.544 53.599 53.050 0.009 0.000 0.711 16 N CB -1.599 36.901 38.487 0.021 0.000 1.065 16 N HN 0.553 nan 8.380 nan 0.000 0.556 17 L N 0.071 121.308 121.223 0.024 0.000 2.375 17 L HA 0.306 4.646 4.340 -0.000 0.000 0.271 17 L C 1.087 177.970 176.870 0.022 0.000 1.107 17 L CA -0.802 54.079 54.840 0.067 0.000 0.806 17 L CB 0.641 42.741 42.059 0.069 0.000 1.146 17 L HN 0.210 nan 8.230 nan 0.000 0.447 18 N N 1.799 120.504 118.700 0.008 0.000 2.400 18 N HA -0.037 4.703 4.740 -0.000 0.000 0.267 18 N C 0.664 176.117 175.510 -0.095 0.000 1.208 18 N CA 0.301 53.325 53.050 -0.043 0.000 0.951 18 N CB 0.640 39.098 38.487 -0.047 0.000 1.227 18 N HN 0.559 nan 8.380 nan 0.000 0.488 19 E N 1.499 121.663 120.200 -0.059 0.000 2.333 19 E HA -0.140 4.210 4.350 -0.000 0.000 0.198 19 E C 0.992 177.544 176.600 -0.081 0.000 1.007 19 E CA 0.773 57.138 56.400 -0.059 0.000 0.845 19 E CB 0.281 29.962 29.700 -0.031 0.000 0.766 19 E HN 0.447 nan 8.360 nan 0.000 0.507 20 K N 0.178 120.519 120.400 -0.099 0.000 2.296 20 K HA 0.005 4.325 4.320 -0.000 0.000 0.200 20 K C 0.850 177.354 176.600 -0.160 0.000 1.048 20 K CA 0.367 56.591 56.287 -0.105 0.000 0.966 20 K CB -0.200 32.248 32.500 -0.086 0.000 0.754 20 K HN 0.130 nan 8.250 nan 0.000 0.466 21 I N 2.718 123.130 120.570 -0.263 0.000 2.598 21 I HA 0.091 4.261 4.170 -0.000 0.000 0.284 21 I C 0.656 176.649 176.117 -0.207 0.000 1.140 21 I CA -0.353 60.729 61.300 -0.364 0.000 1.420 21 I CB -0.281 37.275 38.000 -0.740 0.000 1.387 21 I HN 0.147 nan 8.210 nan 0.000 0.553 22 K N 5.341 125.650 120.400 -0.152 0.000 2.258 22 K HA 0.040 4.360 4.320 -0.000 0.000 0.264 22 K C 1.118 177.679 176.600 -0.065 0.000 1.007 22 K CA -0.478 55.759 56.287 -0.084 0.000 0.941 22 K CB 1.250 33.716 32.500 -0.057 0.000 0.966 22 K HN 0.438 nan 8.250 nan 0.000 0.480 23 K N 1.694 122.075 120.400 -0.031 0.000 2.044 23 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 23 K C 0.975 177.582 176.600 0.012 0.000 1.049 23 K CA 2.109 58.394 56.287 -0.004 0.000 0.927 23 K CB 0.053 32.556 32.500 0.005 0.000 0.713 23 K HN 0.484 nan 8.250 nan 0.000 0.443 24 D N 0.356 120.761 120.400 0.008 0.000 2.104 24 D HA -0.205 4.435 4.640 -0.000 0.000 0.194 24 D C 1.839 178.162 176.300 0.039 0.000 0.994 24 D CA 1.352 55.365 54.000 0.022 0.000 0.830 24 D CB -0.219 40.589 40.800 0.014 0.000 0.959 24 D HN 0.487 nan 8.370 nan 0.000 0.452 25 E N 0.048 120.262 120.200 0.024 0.000 2.072 25 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 25 E C 2.147 178.802 176.600 0.093 0.000 0.985 25 E CA 0.338 56.769 56.400 0.051 0.000 0.801 25 E CB -0.080 29.625 29.700 0.008 0.000 0.750 25 E HN 0.063 nan 8.360 nan 0.000 0.452 26 L N 1.537 122.781 121.223 0.034 0.000 2.012 26 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 26 L C 2.074 179.073 176.870 0.215 0.000 1.073 26 L CA 1.965 56.866 54.840 0.101 0.000 0.748 26 L CB -0.298 41.776 42.059 0.025 0.000 0.891 26 L HN -0.010 nan 8.230 nan 0.000 0.431 27 K N -0.644 119.844 120.400 0.147 0.000 2.057 27 K HA -0.219 4.101 4.320 -0.000 0.000 0.206 27 K C 2.216 178.928 176.600 0.188 0.000 1.050 27 K CA 1.633 58.013 56.287 0.154 0.000 0.935 27 K CB -0.216 32.341 32.500 0.095 0.000 0.715 27 K HN 0.282 nan 8.250 nan 0.000 0.439 28 K N 0.690 121.186 120.400 0.161 0.000 2.057 28 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 28 K C 2.061 178.799 176.600 0.231 0.000 1.049 28 K CA 1.609 57.995 56.287 0.166 0.000 0.931 28 K CB 0.053 32.624 32.500 0.118 0.000 0.714 28 K HN -0.043 nan 8.250 nan 0.000 0.440 29 S N 1.126 117.002 115.700 0.292 0.000 2.383 29 S HA -0.045 4.425 4.470 -0.000 0.000 0.227 29 S C 1.826 176.627 174.600 0.335 0.000 1.026 29 S CA 0.886 59.314 58.200 0.380 0.000 0.981 29 S CB -0.129 63.453 63.200 0.636 0.000 0.818 29 S HN 0.251 nan 8.310 nan 0.000 0.472 30 L N 0.622 122.062 121.223 0.362 0.000 2.093 30 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 30 L C 2.607 179.645 176.870 0.278 0.000 1.085 30 L CA 1.342 56.362 54.840 0.301 0.000 0.755 30 L CB -0.590 41.657 42.059 0.314 0.000 0.904 30 L HN 0.455 nan 8.230 nan 0.000 0.435 31 H N 0.252 119.422 119.070 0.167 0.000 2.321 31 H HA -0.158 4.398 4.556 -0.000 0.000 0.300 31 H C 2.140 177.517 175.328 0.082 0.000 1.087 31 H CA 1.605 57.726 56.048 0.121 0.000 1.319 31 H CB 0.329 30.140 29.762 0.080 0.000 1.379 31 H HN 0.330 nan 8.280 nan 0.000 0.501 32 A N 1.134 124.020 122.820 0.110 0.000 1.917 32 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 32 A C 2.730 180.238 177.584 -0.127 0.000 1.182 32 A CA 1.693 53.738 52.037 0.013 0.000 0.633 32 A CB -0.731 18.303 19.000 0.056 0.000 0.819 32 A HN 0.440 nan 8.150 nan 0.000 0.448 33 I N -2.340 118.113 120.570 -0.196 0.000 2.141 33 I HA -0.148 4.022 4.170 -0.000 0.000 0.236 33 I C 2.127 178.005 176.117 -0.399 0.000 1.071 33 I CA 1.255 62.300 61.300 -0.425 0.000 1.345 33 I CB -0.409 37.120 38.000 -0.784 0.000 1.066 33 I HN 0.275 nan 8.210 nan 0.000 0.406 34 F N 1.168 121.150 119.950 0.053 0.000 2.456 34 F HA -0.117 4.410 4.527 0.000 0.000 0.298 34 F C 2.835 178.755 175.800 0.199 0.000 1.104 34 F CA 1.051 59.222 58.000 0.286 0.000 1.435 34 F CB -0.810 38.320 39.000 0.217 0.000 1.078 34 F HN 0.108 nan 8.300 nan 0.000 0.546 35 S N -0.120 115.546 115.700 -0.056 0.000 2.474 35 S HA -0.111 4.359 4.470 -0.000 0.000 0.235 35 S C 1.936 176.498 174.600 -0.065 0.000 0.997 35 S CA 0.425 58.529 58.200 -0.160 0.000 0.949 35 S CB -0.328 62.494 63.200 -0.631 0.000 0.766 35 S HN 0.226 nan 8.310 nan 0.000 0.517 36 R N 0.269 120.644 120.500 -0.209 0.000 2.280 36 R HA 0.170 4.510 4.340 -0.000 0.000 0.207 36 R C 0.730 176.745 176.300 -0.475 0.000 1.043 36 R CA 0.497 56.370 56.100 -0.378 0.000 1.006 36 R CB -0.828 29.141 30.300 -0.551 0.000 0.885 36 R HN 0.584 nan 8.270 nan 0.000 0.467 37 F N -0.437 119.552 119.950 0.065 0.000 2.754 37 F HA 0.311 4.838 4.527 0.000 0.000 0.297 37 F C 1.397 177.200 175.800 0.006 0.000 1.122 37 F CA 0.484 58.487 58.000 0.004 0.000 1.400 37 F CB 0.437 39.395 39.000 -0.069 0.000 1.117 37 F HN 0.070 nan 8.300 nan 0.000 0.587 38 G N -0.418 108.535 108.800 0.255 0.000 2.352 38 G HA2 0.095 4.055 3.960 -0.000 0.000 0.302 38 G HA3 0.095 4.055 3.960 -0.000 0.000 0.302 38 G C -1.519 173.584 174.900 0.340 0.000 1.370 38 G CA -1.255 43.987 45.100 0.238 0.000 0.918 38 G HN -0.067 nan 8.290 nan 0.000 0.610 39 Q N -0.304 119.652 119.800 0.260 0.000 2.274 39 Q HA 0.361 4.701 4.340 -0.000 0.000 0.280 39 Q C 0.059 176.207 176.000 0.247 0.000 1.047 39 Q CA 0.493 56.427 55.803 0.218 0.000 0.907 39 Q CB 1.174 30.006 28.738 0.158 0.000 1.171 39 Q HN 0.422 nan 8.270 nan 0.000 0.381 40 I N 3.555 124.204 120.570 0.132 0.000 2.331 40 I HA 0.011 4.181 4.170 -0.000 0.000 0.292 40 I C 0.971 177.106 176.117 0.031 0.000 0.998 40 I CA -0.207 61.072 61.300 -0.036 0.000 1.267 40 I CB 1.004 38.938 38.000 -0.110 0.000 1.386 40 I HN 0.638 nan 8.210 nan 0.000 0.476 41 L N 4.008 125.232 121.223 0.003 0.000 2.131 41 L HA 0.123 4.463 4.340 -0.000 0.000 0.206 41 L C 0.240 177.113 176.870 0.004 0.000 1.087 41 L CA 1.085 55.938 54.840 0.021 0.000 0.767 41 L CB -0.083 41.992 42.059 0.025 0.000 0.917 41 L HN 0.652 nan 8.230 nan 0.000 0.441 42 D N -2.022 118.366 120.400 -0.020 0.000 2.694 42 D HA 0.415 5.055 4.640 -0.000 0.000 0.260 42 D C -1.436 174.856 176.300 -0.013 0.000 1.250 42 D CA -0.409 53.588 54.000 -0.005 0.000 0.763 42 D CB 1.877 42.675 40.800 -0.002 0.000 1.311 42 D HN -0.173 nan 8.370 nan 0.000 0.420 43 I N 2.082 122.663 120.570 0.020 0.000 2.439 43 I HA 0.332 4.502 4.170 -0.000 0.000 0.283 43 I C -0.638 175.518 176.117 0.065 0.000 1.023 43 I CA -0.582 60.740 61.300 0.038 0.000 1.100 43 I CB 1.436 39.474 38.000 0.064 0.000 1.238 43 I HN 0.148 nan 8.210 nan 0.000 0.445 44 L N 7.108 128.396 121.223 0.109 0.000 2.272 44 L HA 0.636 4.976 4.340 -0.000 0.000 0.289 44 L C -0.665 176.304 176.870 0.165 0.000 1.032 44 L CA -0.802 54.110 54.840 0.120 0.000 0.810 44 L CB 1.678 43.798 42.059 0.102 0.000 1.205 44 L HN 0.263 nan 8.230 nan 0.000 0.422 45 V N 2.207 122.188 119.914 0.111 0.000 2.638 45 V HA 0.469 4.589 4.120 -0.000 0.000 0.306 45 V C -0.351 175.791 176.094 0.080 0.000 1.052 45 V CA -0.372 61.987 62.300 0.099 0.000 0.885 45 V CB 2.202 34.068 31.823 0.071 0.000 0.999 45 V HN 0.798 nan 8.190 nan 0.000 0.424 46 S N 4.182 119.932 115.700 0.084 0.000 2.526 46 S HA 0.582 5.052 4.470 -0.000 0.000 0.293 46 S C 0.185 174.813 174.600 0.046 0.000 1.092 46 S CA -0.736 57.501 58.200 0.063 0.000 0.980 46 S CB 1.667 64.911 63.200 0.074 0.000 1.048 46 S HN 0.708 nan 8.310 nan 0.000 0.483 47 R N 1.751 122.268 120.500 0.029 0.000 2.507 47 R HA 0.183 4.523 4.340 -0.000 0.000 0.298 47 R C 0.664 176.975 176.300 0.019 0.000 0.999 47 R CA -0.073 56.037 56.100 0.017 0.000 1.082 47 R CB 0.398 30.701 30.300 0.004 0.000 1.246 47 R HN 0.746 nan 8.270 nan 0.000 0.553 48 S N 0.110 115.827 115.700 0.028 0.000 2.580 48 S HA -0.029 4.441 4.470 -0.000 0.000 0.266 48 S C 1.318 175.935 174.600 0.028 0.000 1.354 48 S CA -0.617 57.599 58.200 0.027 0.000 1.008 48 S CB 0.893 64.112 63.200 0.031 0.000 0.898 48 S HN 0.183 nan 8.310 nan 0.000 0.555 49 L N 1.512 122.750 121.223 0.024 0.000 2.043 49 L HA -0.058 4.282 4.340 -0.000 0.000 0.212 49 L C 2.787 179.678 176.870 0.035 0.000 1.075 49 L CA 2.503 57.357 54.840 0.024 0.000 0.752 49 L CB -1.203 40.868 42.059 0.020 0.000 0.891 49 L HN 0.841 nan 8.230 nan 0.000 0.432 50 K N -1.493 118.933 120.400 0.043 0.000 2.103 50 K HA -0.009 4.311 4.320 -0.000 0.000 0.204 50 K C 1.817 178.467 176.600 0.083 0.000 1.052 50 K CA 1.447 57.769 56.287 0.058 0.000 0.945 50 K CB -0.253 32.282 32.500 0.057 0.000 0.722 50 K HN 0.454 nan 8.250 nan 0.000 0.443 51 M N 1.355 121.006 119.600 0.085 0.000 2.428 51 M HA 0.229 4.709 4.480 -0.000 0.000 0.239 51 M C 0.605 176.953 176.300 0.079 0.000 1.121 51 M CA 0.037 55.407 55.300 0.116 0.000 1.019 51 M CB -0.413 32.270 32.600 0.137 0.000 1.485 51 M HN 0.294 nan 8.290 nan 0.000 0.484 52 R N 0.045 120.575 120.500 0.049 0.000 2.694 52 R HA 0.386 4.726 4.340 -0.000 0.000 0.268 52 R C 0.949 177.256 176.300 0.011 0.000 1.061 52 R CA 0.815 56.929 56.100 0.024 0.000 1.133 52 R CB -0.226 30.082 30.300 0.014 0.000 1.020 52 R HN 0.314 nan 8.270 nan 0.000 0.475 53 G N 0.527 109.322 108.800 -0.008 0.000 2.168 53 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.263 53 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.263 53 G C -0.335 174.525 174.900 -0.067 0.000 0.977 53 G CA 0.705 45.792 45.100 -0.023 0.000 0.659 53 G HN 0.681 nan 8.290 nan 0.000 0.533 54 Q N -0.999 118.747 119.800 -0.090 0.000 2.451 54 Q HA 0.834 5.174 4.340 -0.000 0.000 0.281 54 Q C -0.287 175.589 176.000 -0.207 0.000 1.099 54 Q CA -0.243 55.409 55.803 -0.252 0.000 0.806 54 Q CB 2.442 31.025 28.738 -0.258 0.000 1.419 54 Q HN 1.159 nan 8.270 nan 0.000 0.427 55 A N 0.864 123.452 122.820 -0.388 0.000 2.594 55 A HA 0.802 5.122 4.320 -0.000 0.000 0.295 55 A C -1.974 175.375 177.584 -0.391 0.000 1.071 55 A CA -0.553 51.370 52.037 -0.190 0.000 0.685 55 A CB 1.084 20.043 19.000 -0.068 0.000 1.285 55 A HN 0.520 nan 8.150 nan 0.000 0.405 56 F N 0.821 120.741 119.950 -0.051 0.000 2.477 56 F HA 0.562 5.089 4.527 -0.000 0.000 0.335 56 F C -0.061 175.692 175.800 -0.078 0.000 1.130 56 F CA -0.647 57.341 58.000 -0.019 0.000 0.948 56 F CB 2.399 41.429 39.000 0.050 0.000 1.154 56 F HN 0.278 nan 8.300 nan 0.000 0.439 57 V N 5.384 125.293 119.914 -0.009 0.000 2.357 57 V HA 0.411 4.531 4.120 -0.000 0.000 0.284 57 V C -0.003 175.997 176.094 -0.157 0.000 1.018 57 V CA -0.703 61.487 62.300 -0.183 0.000 0.841 57 V CB 1.433 32.995 31.823 -0.433 0.000 0.991 57 V HN 0.521 nan 8.190 nan 0.000 0.437 58 I N 5.466 125.950 120.570 -0.142 0.000 2.315 58 I HA 0.438 4.608 4.170 -0.000 0.000 0.291 58 I C -0.498 175.551 176.117 -0.115 0.000 1.006 58 I CA -0.057 61.228 61.300 -0.025 0.000 1.265 58 I CB 0.745 38.762 38.000 0.028 0.000 1.387 58 I HN 0.366 nan 8.210 nan 0.000 0.475 59 F N 4.712 124.755 119.950 0.154 0.000 2.432 59 F HA 0.331 4.858 4.527 -0.000 0.000 0.329 59 F C 1.458 177.401 175.800 0.238 0.000 1.076 59 F CA -0.548 57.547 58.000 0.159 0.000 1.018 59 F CB 1.369 40.443 39.000 0.123 0.000 1.201 59 F HN 0.422 nan 8.300 nan 0.000 0.489 60 K N 0.131 120.769 120.400 0.396 0.000 2.103 60 K HA -0.021 4.299 4.320 -0.000 0.000 0.204 60 K C -0.117 176.713 176.600 0.383 0.000 1.052 60 K CA 1.226 57.699 56.287 0.310 0.000 0.945 60 K CB 0.224 32.846 32.500 0.203 0.000 0.722 60 K HN 0.466 nan 8.250 nan 0.000 0.443 61 E N 0.284 120.646 120.200 0.270 0.000 2.212 61 E HA 0.074 4.424 4.350 -0.000 0.000 0.268 61 E C 0.838 177.360 176.600 -0.131 0.000 0.902 61 E CA -0.319 56.126 56.400 0.076 0.000 0.779 61 E CB 2.133 31.859 29.700 0.043 0.000 1.172 61 E HN -0.164 nan 8.360 nan 0.000 0.409 62 V N 1.659 121.334 119.914 -0.397 0.000 2.407 62 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 62 V C 2.295 178.254 176.094 -0.225 0.000 1.055 62 V CA 2.414 64.475 62.300 -0.399 0.000 1.049 62 V CB -0.693 30.879 31.823 -0.418 0.000 0.662 62 V HN 0.729 nan 8.190 nan 0.000 0.455 63 S N -0.170 115.430 115.700 -0.166 0.000 2.399 63 S HA -0.196 4.274 4.470 -0.000 0.000 0.231 63 S C 2.022 176.518 174.600 -0.172 0.000 1.022 63 S CA 1.649 59.772 58.200 -0.129 0.000 0.983 63 S CB -0.523 62.630 63.200 -0.078 0.000 0.803 63 S HN 0.524 nan 8.310 nan 0.000 0.480 64 S N 2.416 117.978 115.700 -0.230 0.000 2.368 64 S HA 0.097 4.567 4.470 -0.000 0.000 0.225 64 S C 2.349 176.418 174.600 -0.885 0.000 1.030 64 S CA 1.031 58.971 58.200 -0.435 0.000 0.999 64 S CB -0.824 62.143 63.200 -0.389 0.000 0.844 64 S HN 0.802 nan 8.310 nan 0.000 0.459 65 A N 1.673 124.053 122.820 -0.735 0.000 1.898 65 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 65 A C 2.465 179.954 177.584 -0.159 0.000 1.181 65 A CA 2.134 53.905 52.037 -0.444 0.000 0.620 65 A CB -1.399 17.638 19.000 0.061 0.000 0.819 65 A HN 0.631 nan 8.150 nan 0.000 0.442 66 T N -2.163 112.352 114.554 -0.065 0.000 2.904 66 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 66 T C 1.615 176.252 174.700 -0.106 0.000 1.059 66 T CA 1.381 63.512 62.100 0.052 0.000 1.137 66 T CB -0.495 68.403 68.868 0.050 0.000 0.879 66 T HN 0.366 nan 8.240 nan 0.000 0.467 67 N N 2.204 120.787 118.700 -0.195 0.000 2.142 67 N HA 0.116 4.856 4.740 -0.000 0.000 0.186 67 N C 2.304 177.480 175.510 -0.558 0.000 1.023 67 N CA 1.493 54.416 53.050 -0.212 0.000 0.852 67 N CB -0.858 37.607 38.487 -0.036 0.000 0.998 67 N HN 0.615 nan 8.380 nan 0.000 0.424 68 A N 1.548 123.888 122.820 -0.800 0.000 1.877 68 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 68 A C 2.337 179.642 177.584 -0.466 0.000 1.186 68 A CA 1.065 52.459 52.037 -1.071 0.000 0.620 68 A CB -0.900 17.829 19.000 -0.452 0.000 0.822 68 A HN 0.297 nan 8.150 nan 0.000 0.443 69 L N -0.675 120.368 121.223 -0.300 0.000 1.989 69 L HA -0.216 4.124 4.340 -0.000 0.000 0.211 69 L C 2.771 179.532 176.870 -0.182 0.000 1.071 69 L CA 1.881 56.577 54.840 -0.240 0.000 0.749 69 L CB -0.318 41.516 42.059 -0.376 0.000 0.890 69 L HN 0.347 nan 8.230 nan 0.000 0.431 70 R N -0.763 119.643 120.500 -0.158 0.000 2.096 70 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 70 R C 2.257 178.506 176.300 -0.085 0.000 1.127 70 R CA 1.622 57.665 56.100 -0.094 0.000 0.968 70 R CB -0.390 29.875 30.300 -0.059 0.000 0.861 70 R HN 0.399 nan 8.270 nan 0.000 0.440 71 S N 0.015 115.622 115.700 -0.155 0.000 2.428 71 S HA 0.039 4.509 4.470 -0.000 0.000 0.230 71 S C 1.578 176.146 174.600 -0.054 0.000 1.014 71 S CA 0.865 59.012 58.200 -0.088 0.000 0.957 71 S CB 0.195 63.343 63.200 -0.086 0.000 0.784 71 S HN 0.192 nan 8.310 nan 0.000 0.499 72 M N 0.678 120.226 119.600 -0.086 0.000 2.313 72 M HA 0.298 4.778 4.480 -0.000 0.000 0.273 72 M C 0.265 176.622 176.300 0.094 0.000 1.049 72 M CA 0.036 55.337 55.300 0.002 0.000 1.004 72 M CB -0.500 32.076 32.600 -0.042 0.000 1.461 72 M HN 0.169 nan 8.290 nan 0.000 0.514 73 Q N 1.211 121.035 119.800 0.040 0.000 2.263 73 Q HA 0.287 4.627 4.340 -0.000 0.000 0.289 73 Q C 1.207 177.253 176.000 0.076 0.000 1.061 73 Q CA 1.847 57.670 55.803 0.033 0.000 0.927 73 Q CB 0.118 28.849 28.738 -0.011 0.000 1.154 73 Q HN 0.653 nan 8.270 nan 0.000 0.378 74 G N 3.414 112.255 108.800 0.069 0.000 2.189 74 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.267 74 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.267 74 G C -0.125 174.812 174.900 0.062 0.000 0.975 74 G CA 0.195 45.327 45.100 0.053 0.000 0.644 74 G HN 0.615 nan 8.290 nan 0.000 0.537 75 F N 2.680 122.638 119.950 0.014 0.000 2.495 75 F HA 0.508 5.036 4.527 0.000 0.000 0.365 75 F C -1.542 174.292 175.800 0.057 0.000 1.090 75 F CA -2.122 55.888 58.000 0.017 0.000 1.235 75 F CB 0.938 39.930 39.000 -0.013 0.000 1.119 75 F HN -0.083 nan 8.300 nan 0.000 0.562 76 P HA 0.011 nan 4.420 nan 0.000 0.263 76 P C -1.212 176.267 177.300 0.298 0.000 1.195 76 P CA 0.443 63.531 63.100 -0.020 0.000 0.762 76 P CB 0.141 31.729 31.700 -0.187 0.000 0.799 77 F N 5.180 125.180 119.950 0.083 0.000 2.617 77 F HA 0.321 4.848 4.527 -0.000 0.000 0.325 77 F C -0.700 175.156 175.800 0.092 0.000 1.179 77 F CA -1.061 56.979 58.000 0.067 0.000 0.965 77 F CB 0.621 39.714 39.000 0.154 0.000 1.232 77 F HN 0.274 nan 8.300 nan 0.000 0.461 78 Y N 5.404 125.573 120.300 -0.220 0.000 3.168 78 Y HA -0.271 4.279 4.550 0.000 0.000 0.207 78 Y C 0.852 176.693 175.900 -0.099 0.000 1.280 78 Y CA 1.124 59.077 58.100 -0.244 0.000 1.235 78 Y CB -1.676 36.551 38.460 -0.388 0.000 1.370 78 Y HN 0.736 nan 8.280 nan 0.000 0.537 79 D N -1.904 118.511 120.400 0.024 0.000 2.983 79 D HA -0.233 4.407 4.640 -0.000 0.000 0.225 79 D C -0.038 176.283 176.300 0.036 0.000 1.174 79 D CA 1.542 55.556 54.000 0.023 0.000 0.831 79 D CB -0.706 40.106 40.800 0.019 0.000 1.104 79 D HN 0.599 nan 8.370 nan 0.000 0.421 80 K N 0.200 120.641 120.400 0.070 0.000 2.482 80 K HA 0.387 4.707 4.320 -0.000 0.000 0.251 80 K C -2.759 173.902 176.600 0.103 0.000 0.936 80 K CA -1.688 54.640 56.287 0.069 0.000 0.791 80 K CB 2.853 35.396 32.500 0.073 0.000 1.213 80 K HN -0.234 nan 8.250 nan 0.000 0.428 81 P HA 0.030 nan 4.420 nan 0.000 0.271 81 P C -0.528 176.833 177.300 0.102 0.000 1.226 81 P CA 0.162 63.298 63.100 0.059 0.000 0.765 81 P CB 0.462 32.169 31.700 0.010 0.000 0.835 82 M N 3.803 123.495 119.600 0.152 0.000 2.239 82 M HA 0.137 4.617 4.480 -0.000 0.000 0.348 82 M C 0.979 177.316 176.300 0.061 0.000 1.239 82 M CA 0.513 55.892 55.300 0.132 0.000 1.114 82 M CB 0.286 32.981 32.600 0.160 0.000 1.641 82 M HN 0.073 nan 8.290 nan 0.000 0.453 83 R N 4.320 124.831 120.500 0.018 0.000 2.246 83 R HA 0.590 4.930 4.340 -0.000 0.000 0.332 83 R C -0.935 175.338 176.300 -0.045 0.000 0.974 83 R CA -0.256 55.841 56.100 -0.005 0.000 0.837 83 R CB 0.378 30.680 30.300 0.003 0.000 1.145 83 R HN 0.708 nan 8.270 nan 0.000 0.467 84 I N 2.735 123.271 120.570 -0.056 0.000 2.433 84 I HA 0.364 4.534 4.170 -0.000 0.000 0.292 84 I C 0.286 176.318 176.117 -0.143 0.000 1.001 84 I CA -0.704 60.526 61.300 -0.115 0.000 1.119 84 I CB 1.838 39.754 38.000 -0.140 0.000 1.289 84 I HN 0.266 nan 8.210 nan 0.000 0.438 85 Q N 3.506 123.233 119.800 -0.122 0.000 2.587 85 Q HA 0.517 4.856 4.340 -0.000 0.000 0.293 85 Q C -1.677 174.194 176.000 -0.215 0.000 1.083 85 Q CA -0.992 54.721 55.803 -0.150 0.000 0.792 85 Q CB 2.634 31.390 28.738 0.030 0.000 1.484 85 Q HN 0.373 nan 8.270 nan 0.000 0.446 86 Y N 0.328 120.657 120.300 0.048 0.000 2.320 86 Y HA 0.453 5.003 4.550 -0.000 0.000 0.324 86 Y C 0.390 176.339 175.900 0.083 0.000 1.190 86 Y CA -0.617 57.517 58.100 0.057 0.000 1.215 86 Y CB 1.050 39.529 38.460 0.032 0.000 1.221 86 Y HN 0.665 nan 8.280 nan 0.000 0.486 87 A N 3.098 126.104 122.820 0.310 0.000 2.531 87 A HA 0.077 4.397 4.320 -0.000 0.000 0.236 87 A C 1.168 178.858 177.584 0.175 0.000 1.062 87 A CA -0.248 51.951 52.037 0.269 0.000 0.760 87 A CB 0.223 19.434 19.000 0.352 0.000 0.995 87 A HN 1.001 nan 8.150 nan 0.000 0.501 88 K N -0.019 120.442 120.400 0.101 0.000 2.057 88 K HA -0.041 4.279 4.320 -0.000 0.000 0.206 88 K C 0.966 177.602 176.600 0.060 0.000 1.050 88 K CA 1.764 58.086 56.287 0.057 0.000 0.935 88 K CB -0.140 32.365 32.500 0.008 0.000 0.715 88 K HN 0.931 nan 8.250 nan 0.000 0.439 89 T N -1.548 113.046 114.554 0.067 0.000 2.930 89 T HA 0.280 4.630 4.350 -0.000 0.000 0.290 89 T C -0.629 174.108 174.700 0.061 0.000 1.052 89 T CA -1.231 60.897 62.100 0.047 0.000 1.017 89 T CB 1.732 70.611 68.868 0.018 0.000 1.137 89 T HN -0.218 nan 8.240 nan 0.000 0.511 90 D N 1.608 122.035 120.400 0.044 0.000 2.414 90 D HA 0.320 4.960 4.640 -0.000 0.000 0.242 90 D C 0.235 176.540 176.300 0.008 0.000 1.129 90 D CA 0.244 54.270 54.000 0.044 0.000 0.885 90 D CB 0.864 41.677 40.800 0.022 0.000 1.198 90 D HN 0.527 nan 8.370 nan 0.000 0.437 91 S N 1.293 116.999 115.700 0.010 0.000 2.576 91 S HA -0.003 4.467 4.470 -0.000 0.000 0.276 91 S C 0.944 175.514 174.600 -0.049 0.000 1.339 91 S CA -0.737 57.440 58.200 -0.039 0.000 1.039 91 S CB 0.851 64.040 63.200 -0.019 0.000 0.902 91 S HN 0.331 nan 8.310 nan 0.000 0.516 92 D N 1.773 122.135 120.400 -0.064 0.000 2.116 92 D HA -0.158 4.482 4.640 -0.000 0.000 0.193 92 D C 1.712 177.982 176.300 -0.050 0.000 0.998 92 D CA 1.030 54.998 54.000 -0.054 0.000 0.836 92 D CB -0.271 40.496 40.800 -0.055 0.000 0.951 92 D HN 0.576 nan 8.370 nan 0.000 0.449 93 I N 0.345 120.885 120.570 -0.050 0.000 2.194 93 I HA -0.273 3.897 4.170 -0.000 0.000 0.246 93 I C 1.859 177.935 176.117 -0.069 0.000 1.093 93 I CA 1.175 62.446 61.300 -0.049 0.000 1.355 93 I CB 0.117 38.094 38.000 -0.039 0.000 1.046 93 I HN -0.074 nan 8.210 nan 0.000 0.413 94 I N 1.258 121.774 120.570 -0.091 0.000 2.233 94 I HA -0.170 4.000 4.170 -0.000 0.000 0.243 94 I C 2.840 178.886 176.117 -0.119 0.000 1.093 94 I CA 1.535 62.736 61.300 -0.166 0.000 1.380 94 I CB -1.802 36.077 38.000 -0.201 0.000 1.067 94 I HN 0.288 nan 8.210 nan 0.000 0.413 95 A N 0.649 123.426 122.820 -0.071 0.000 2.019 95 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 95 A C 2.513 180.071 177.584 -0.043 0.000 1.164 95 A CA 1.537 53.546 52.037 -0.047 0.000 0.644 95 A CB -0.521 18.458 19.000 -0.034 0.000 0.805 95 A HN 0.319 nan 8.150 nan 0.000 0.449 96 K N -0.903 119.469 120.400 -0.046 0.000 2.148 96 K HA 0.062 4.382 4.320 -0.000 0.000 0.204 96 K C 1.190 177.769 176.600 -0.035 0.000 1.050 96 K CA 1.139 57.404 56.287 -0.036 0.000 0.942 96 K CB -0.576 31.904 32.500 -0.034 0.000 0.724 96 K HN 0.744 nan 8.250 nan 0.000 0.446 97 M N 0.000 119.571 119.600 -0.048 0.000 2.572 97 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 97 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 97 M CB 0.000 32.558 32.600 -0.070 0.000 1.302 97 M HN 0.000 nan 8.290 nan 0.000 0.411