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 3nxa_1_B DATA FIRST_RESID 4 DATA SEQUENCE CYTELEKAVI VLVENFYKYV SKYSLVKNKI SKSSFREMLQ KELNHMLSDT DATA SEQUENCE GNRKAADKLI QNLDANHDGR ISFDEYWTLI GGITGPIAKL IHEQEQQ 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 4 C HA 0.000 nan 4.460 nan 0.000 0.325 4 C C 0.000 175.157 174.990 0.278 0.000 1.270 4 C CA 0.000 59.061 59.018 0.072 0.000 1.963 4 C CB 0.000 27.743 27.740 0.004 0.000 2.134 5 Y N 1.865 122.177 120.300 0.020 0.000 2.326 5 Y HA 0.367 4.917 4.550 0.000 0.000 0.333 5 Y C 1.409 177.324 175.900 0.026 0.000 1.240 5 Y CA 0.186 58.300 58.100 0.023 0.000 1.365 5 Y CB 0.906 39.383 38.460 0.027 0.000 1.289 5 Y HN 0.772 nan 8.280 nan 0.000 0.548 6 T N -1.560 113.098 114.554 0.174 0.000 2.795 6 T HA -0.026 4.324 4.350 -0.000 0.000 0.314 6 T C 0.921 175.693 174.700 0.119 0.000 1.069 6 T CA -0.786 61.378 62.100 0.107 0.000 1.071 6 T CB 0.815 69.718 68.868 0.058 0.000 0.988 6 T HN 0.606 nan 8.240 nan 0.000 0.543 7 E N 0.296 120.550 120.200 0.090 0.000 2.204 7 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 7 E C 1.874 178.530 176.600 0.094 0.000 0.990 7 E CA 0.552 57.005 56.400 0.088 0.000 0.821 7 E CB -0.372 29.369 29.700 0.068 0.000 0.750 7 E HN 0.625 nan 8.360 nan 0.000 0.477 8 L N 1.514 122.787 121.223 0.084 0.000 2.072 8 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 8 L C 1.990 178.925 176.870 0.109 0.000 1.079 8 L CA 1.731 56.624 54.840 0.088 0.000 0.752 8 L CB -0.298 41.801 42.059 0.067 0.000 0.906 8 L HN -0.075 nan 8.230 nan 0.000 0.436 9 E N -0.363 119.895 120.200 0.097 0.000 2.085 9 E HA -0.240 4.109 4.350 -0.000 0.000 0.194 9 E C 2.096 178.811 176.600 0.192 0.000 0.994 9 E CA 1.525 57.995 56.400 0.117 0.000 0.801 9 E CB -0.082 29.646 29.700 0.048 0.000 0.743 9 E HN 0.443 nan 8.360 nan 0.000 0.453 10 K N -0.194 120.324 120.400 0.197 0.000 2.288 10 K HA 0.001 4.320 4.320 -0.000 0.000 0.201 10 K C 1.957 178.657 176.600 0.166 0.000 1.048 10 K CA 0.705 57.107 56.287 0.191 0.000 0.956 10 K CB 0.140 32.727 32.500 0.144 0.000 0.746 10 K HN 0.050 nan 8.250 nan 0.000 0.461 11 A N 0.799 123.712 122.820 0.155 0.000 1.970 11 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 11 A C 2.244 179.961 177.584 0.221 0.000 1.170 11 A CA 0.723 52.856 52.037 0.160 0.000 0.645 11 A CB -0.290 18.786 19.000 0.128 0.000 0.816 11 A HN 0.020 nan 8.150 nan 0.000 0.447 12 V N 0.451 120.512 119.914 0.246 0.000 2.261 12 V HA -0.263 3.856 4.120 -0.000 0.000 0.246 12 V C 2.399 178.682 176.094 0.316 0.000 1.047 12 V CA 2.012 64.511 62.300 0.333 0.000 1.015 12 V CB -0.679 31.295 31.823 0.251 0.000 0.642 12 V HN 0.507 nan 8.190 nan 0.000 0.446 13 I N -0.068 120.647 120.570 0.242 0.000 2.194 13 I HA -0.210 3.959 4.170 -0.000 0.000 0.246 13 I C 2.350 178.619 176.117 0.252 0.000 1.093 13 I CA 1.385 62.821 61.300 0.227 0.000 1.355 13 I CB -1.148 36.968 38.000 0.194 0.000 1.046 13 I HN 0.109 nan 8.210 nan 0.000 0.413 14 V N -0.161 119.895 119.914 0.236 0.000 2.970 14 V HA -0.164 3.956 4.120 -0.000 0.000 0.260 14 V C 2.318 178.595 176.094 0.305 0.000 1.100 14 V CA 0.919 63.355 62.300 0.227 0.000 1.122 14 V CB -0.351 31.579 31.823 0.178 0.000 0.721 14 V HN 0.290 nan 8.190 nan 0.000 0.483 15 L N -1.130 120.322 121.223 0.381 0.000 2.240 15 L HA -0.047 4.293 4.340 -0.000 0.000 0.211 15 L C 2.231 179.525 176.870 0.706 0.000 1.106 15 L CA 1.121 56.283 54.840 0.537 0.000 0.793 15 L CB -0.249 42.138 42.059 0.545 0.000 0.927 15 L HN 0.137 nan 8.230 nan 0.000 0.446 16 V N -1.005 119.269 119.914 0.601 0.000 2.346 16 V HA -0.149 3.971 4.120 -0.000 0.000 0.244 16 V C 2.385 178.783 176.094 0.507 0.000 1.037 16 V CA 1.294 63.931 62.300 0.561 0.000 1.029 16 V CB -0.344 31.674 31.823 0.323 0.000 0.663 16 V HN 0.375 nan 8.190 nan 0.000 0.454 17 E N 0.412 120.837 120.200 0.376 0.000 2.106 17 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 17 E C 2.039 178.838 176.600 0.332 0.000 0.984 17 E CA 1.329 57.922 56.400 0.322 0.000 0.806 17 E CB -0.478 29.348 29.700 0.211 0.000 0.750 17 E HN 0.643 nan 8.360 nan 0.000 0.458 18 N N 0.540 119.448 118.700 0.346 0.000 2.104 18 N HA -0.192 4.548 4.740 -0.000 0.000 0.190 18 N C 1.618 177.346 175.510 0.364 0.000 1.024 18 N CA 1.047 54.313 53.050 0.359 0.000 0.853 18 N CB -0.302 38.410 38.487 0.374 0.000 1.008 18 N HN 0.107 nan 8.380 nan 0.000 0.424 19 F N -0.300 119.691 119.950 0.070 0.000 2.163 19 F HA -0.027 4.500 4.527 -0.000 0.000 0.297 19 F C 1.466 177.204 175.800 -0.103 0.000 1.094 19 F CA 1.212 59.034 58.000 -0.296 0.000 1.290 19 F CB -0.537 38.030 39.000 -0.722 0.000 1.017 19 F HN 0.067 nan 8.300 nan 0.000 0.483 20 Y N 0.499 120.986 120.300 0.312 0.000 2.373 20 Y HA -0.074 4.475 4.550 -0.001 0.000 0.293 20 Y C 2.427 178.337 175.900 0.016 0.000 1.129 20 Y CA 1.354 59.547 58.100 0.154 0.000 1.226 20 Y CB -0.567 38.013 38.460 0.200 0.000 1.000 20 Y HN 0.029 nan 8.280 nan 0.000 0.549 21 K N -0.404 120.098 120.400 0.171 0.000 2.281 21 K HA -0.192 4.128 4.320 -0.000 0.000 0.203 21 K C 0.356 176.782 176.600 -0.291 0.000 1.046 21 K CA 1.284 57.547 56.287 -0.040 0.000 0.938 21 K CB -0.207 32.269 32.500 -0.041 0.000 0.737 21 K HN 0.364 nan 8.250 nan 0.000 0.458 22 Y N -0.064 120.159 120.300 -0.128 0.000 2.532 22 Y HA 0.128 4.678 4.550 -0.001 0.000 0.283 22 Y C -0.279 175.484 175.900 -0.229 0.000 1.181 22 Y CA -0.572 57.431 58.100 -0.162 0.000 1.256 22 Y CB 0.806 39.172 38.460 -0.157 0.000 1.112 22 Y HN -0.257 nan 8.280 nan 0.000 0.521 23 V N 0.336 120.157 119.914 -0.154 0.000 2.498 23 V HA 0.157 4.277 4.120 -0.000 0.000 0.279 23 V C 0.574 176.615 176.094 -0.088 0.000 1.048 23 V CA -0.622 61.606 62.300 -0.119 0.000 0.967 23 V CB 1.244 33.047 31.823 -0.032 0.000 0.988 23 V HN 0.142 nan 8.190 nan 0.000 0.473 24 S N 3.657 119.314 115.700 -0.072 0.000 2.593 24 S HA 0.195 4.665 4.470 -0.000 0.000 0.269 24 S C 0.231 174.764 174.600 -0.112 0.000 1.334 24 S CA -0.429 57.716 58.200 -0.092 0.000 1.015 24 S CB 0.472 63.642 63.200 -0.050 0.000 0.912 24 S HN 0.697 nan 8.310 nan 0.000 0.541 25 K N 1.356 121.634 120.400 -0.205 0.000 2.379 25 K HA 0.066 4.386 4.320 -0.000 0.000 0.284 25 K C -0.786 175.602 176.600 -0.353 0.000 1.044 25 K CA 0.104 56.152 56.287 -0.397 0.000 0.974 25 K CB -0.000 32.130 32.500 -0.616 0.000 0.962 25 K HN 0.675 nan 8.250 nan 0.000 0.474 26 Y N -1.000 119.305 120.300 0.009 0.000 4.943 26 Y HA -0.270 4.280 4.550 -0.000 0.000 0.258 26 Y C 0.448 176.357 175.900 0.016 0.000 0.930 26 Y CA 0.477 58.584 58.100 0.011 0.000 1.902 26 Y CB -2.442 36.022 38.460 0.006 0.000 1.386 26 Y HN 0.514 nan 8.280 nan 0.000 0.558 27 S N 0.968 116.736 115.700 0.114 0.000 2.552 27 S HA 0.270 4.740 4.470 -0.000 0.000 0.289 27 S C 1.270 175.929 174.600 0.098 0.000 1.304 27 S CA -0.025 58.229 58.200 0.090 0.000 1.063 27 S CB 0.356 63.587 63.200 0.052 0.000 0.848 27 S HN 0.340 nan 8.310 nan 0.000 0.499 28 L N 4.620 125.893 121.223 0.084 0.000 2.610 28 L HA 0.174 4.513 4.340 -0.000 0.000 0.232 28 L C -0.119 176.797 176.870 0.077 0.000 1.149 28 L CA -0.028 54.858 54.840 0.077 0.000 0.872 28 L CB -0.289 41.807 42.059 0.061 0.000 0.992 28 L HN 0.319 nan 8.230 nan 0.000 0.447 29 V N 1.034 120.996 119.914 0.080 0.000 2.378 29 V HA 0.368 4.488 4.120 -0.000 0.000 0.288 29 V C -0.174 175.984 176.094 0.107 0.000 1.016 29 V CA -0.602 61.752 62.300 0.090 0.000 0.840 29 V CB 1.617 33.487 31.823 0.078 0.000 0.994 29 V HN 0.191 nan 8.190 nan 0.000 0.431 30 K N 4.346 124.830 120.400 0.141 0.000 2.498 30 K HA 0.620 4.940 4.320 -0.000 0.000 0.254 30 K C -0.110 176.645 176.600 0.258 0.000 0.933 30 K CA -0.074 56.331 56.287 0.198 0.000 0.806 30 K CB 1.797 34.427 32.500 0.216 0.000 1.301 30 K HN 0.784 nan 8.250 nan 0.000 0.432 31 N N 1.425 120.307 118.700 0.303 0.000 2.861 31 N HA -0.047 4.693 4.740 -0.000 0.000 0.161 31 N C -1.836 173.911 175.510 0.395 0.000 1.467 31 N CA -0.350 52.903 53.050 0.339 0.000 3.132 31 N CB -0.218 38.410 38.487 0.235 0.000 1.405 31 N HN 0.502 nan 8.380 nan 0.000 1.031 32 K N 1.351 121.896 120.400 0.242 0.000 2.482 32 K HA 0.608 4.927 4.320 -0.000 0.000 0.251 32 K C -0.966 175.553 176.600 -0.136 0.000 0.936 32 K CA -0.763 55.584 56.287 0.101 0.000 0.791 32 K CB 2.596 35.158 32.500 0.103 0.000 1.213 32 K HN 0.290 nan 8.250 nan 0.000 0.428 33 I N -1.540 118.902 120.570 -0.213 0.000 2.740 33 I HA 0.460 4.630 4.170 -0.000 0.000 0.303 33 I C 0.378 176.461 176.117 -0.057 0.000 1.044 33 I CA -0.855 60.323 61.300 -0.203 0.000 1.064 33 I CB 2.056 39.862 38.000 -0.323 0.000 1.249 33 I HN 0.600 nan 8.210 nan 0.000 0.433 34 S N 3.454 119.145 115.700 -0.016 0.000 2.600 34 S HA 0.260 4.729 4.470 -0.000 0.000 0.265 34 S C 0.693 175.326 174.600 0.054 0.000 1.325 34 S CA -0.289 57.922 58.200 0.018 0.000 1.002 34 S CB 1.211 64.424 63.200 0.022 0.000 0.921 34 S HN 0.825 nan 8.310 nan 0.000 0.554 35 K N 0.967 121.401 120.400 0.057 0.000 2.167 35 K HA -0.014 4.306 4.320 -0.000 0.000 0.203 35 K C 2.414 179.088 176.600 0.124 0.000 1.052 35 K CA 1.016 57.366 56.287 0.105 0.000 0.956 35 K CB -0.420 32.116 32.500 0.060 0.000 0.735 35 K HN 0.572 nan 8.250 nan 0.000 0.451 36 S N 0.437 116.179 115.700 0.071 0.000 2.382 36 S HA -0.101 4.368 4.470 -0.000 0.000 0.228 36 S C 2.022 176.650 174.600 0.045 0.000 1.027 36 S CA 1.353 59.581 58.200 0.047 0.000 0.991 36 S CB -0.081 63.140 63.200 0.036 0.000 0.823 36 S HN 0.172 nan 8.310 nan 0.000 0.469 37 S N 0.121 115.865 115.700 0.073 0.000 2.414 37 S HA 0.096 4.566 4.470 -0.000 0.000 0.227 37 S C 1.329 175.927 174.600 -0.004 0.000 1.022 37 S CA 0.510 58.769 58.200 0.099 0.000 0.958 37 S CB -0.405 62.881 63.200 0.143 0.000 0.797 37 S HN 0.654 nan 8.310 nan 0.000 0.493 38 F N 2.871 122.761 119.950 -0.101 0.000 2.126 38 F HA -0.083 4.443 4.527 -0.000 0.000 0.299 38 F C 2.141 177.852 175.800 -0.148 0.000 1.096 38 F CA 1.462 59.377 58.000 -0.142 0.000 1.255 38 F CB -0.186 38.779 39.000 -0.059 0.000 0.997 38 F HN 0.048 nan 8.300 nan 0.000 0.479 39 R N -0.060 120.299 120.500 -0.234 0.000 2.092 39 R HA -0.161 4.179 4.340 -0.000 0.000 0.231 39 R C 2.279 178.413 176.300 -0.277 0.000 1.119 39 R CA 1.443 57.380 56.100 -0.272 0.000 0.970 39 R CB -0.582 29.667 30.300 -0.085 0.000 0.864 39 R HN 0.419 nan 8.270 nan 0.000 0.440 40 E N 0.989 121.079 120.200 -0.183 0.000 2.153 40 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 40 E C 2.001 178.418 176.600 -0.305 0.000 0.988 40 E CA 1.052 57.373 56.400 -0.132 0.000 0.811 40 E CB 0.020 29.746 29.700 0.044 0.000 0.746 40 E HN 0.239 nan 8.360 nan 0.000 0.466 41 M N 0.398 119.604 119.600 -0.657 0.000 2.175 41 M HA -0.147 4.333 4.480 -0.000 0.000 0.264 41 M C 1.833 177.795 176.300 -0.563 0.000 1.063 41 M CA 1.264 56.026 55.300 -0.898 0.000 1.119 41 M CB -0.009 31.798 32.600 -1.322 0.000 1.377 41 M HN 0.229 nan 8.290 nan 0.000 0.415 42 L N -0.025 120.840 121.223 -0.596 0.000 2.109 42 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 42 L C 2.612 179.311 176.870 -0.286 0.000 1.086 42 L CA 1.477 56.035 54.840 -0.470 0.000 0.760 42 L CB -0.632 41.126 42.059 -0.502 0.000 0.910 42 L HN 0.487 nan 8.230 nan 0.000 0.437 43 Q N 0.360 120.011 119.800 -0.250 0.000 2.137 43 Q HA -0.148 4.192 4.340 -0.000 0.000 0.198 43 Q C 2.007 177.925 176.000 -0.137 0.000 0.960 43 Q CA 1.249 56.954 55.803 -0.163 0.000 0.847 43 Q CB 0.265 28.928 28.738 -0.125 0.000 0.915 43 Q HN 0.354 nan 8.270 nan 0.000 0.448 44 K N -0.434 119.893 120.400 -0.121 0.000 2.202 44 K HA 0.021 4.341 4.320 -0.000 0.000 0.201 44 K C 1.702 178.273 176.600 -0.049 0.000 1.051 44 K CA 0.660 56.911 56.287 -0.060 0.000 0.977 44 K CB 0.342 32.858 32.500 0.025 0.000 0.792 44 K HN 0.162 nan 8.250 nan 0.000 0.469 45 E N 0.318 120.474 120.200 -0.074 0.000 2.400 45 E HA 0.005 4.354 4.350 -0.000 0.000 0.195 45 E C 0.754 177.331 176.600 -0.037 0.000 1.012 45 E CA 0.518 56.903 56.400 -0.024 0.000 0.875 45 E CB 0.487 30.194 29.700 0.011 0.000 0.859 45 E HN 0.043 nan 8.360 nan 0.000 0.498 46 L N 1.932 123.098 121.223 -0.094 0.000 3.358 46 L HA 0.117 4.457 4.340 -0.000 0.000 0.301 46 L C 0.842 177.649 176.870 -0.105 0.000 1.276 46 L CA 0.083 54.874 54.840 -0.081 0.000 1.028 46 L CB 0.191 42.178 42.059 -0.120 0.000 1.421 46 L HN -0.056 nan 8.230 nan 0.000 0.604 47 N N -1.782 116.814 118.700 -0.173 0.000 2.494 47 N HA -0.143 4.597 4.740 -0.000 0.000 0.182 47 N C 1.141 176.470 175.510 -0.301 0.000 1.076 47 N CA 1.051 53.958 53.050 -0.238 0.000 0.908 47 N CB -0.256 38.064 38.487 -0.279 0.000 0.967 47 N HN 0.487 nan 8.380 nan 0.000 0.449 48 H N -0.051 119.000 119.070 -0.031 0.000 2.465 48 H HA 0.222 4.777 4.556 -0.000 0.000 0.289 48 H C 1.664 176.975 175.328 -0.029 0.000 1.022 48 H CA 0.485 56.519 56.048 -0.025 0.000 1.340 48 H CB 0.281 30.033 29.762 -0.017 0.000 1.437 48 H HN 0.218 nan 8.280 nan 0.000 0.539 49 M N 0.575 120.215 119.600 0.066 0.000 2.349 49 M HA 0.018 4.497 4.480 -0.000 0.000 0.266 49 M C 1.064 177.354 176.300 -0.017 0.000 1.076 49 M CA 0.828 56.140 55.300 0.020 0.000 1.126 49 M CB 0.334 32.937 32.600 0.004 0.000 1.392 49 M HN 0.073 nan 8.290 nan 0.000 0.440 50 L N -0.560 120.637 121.223 -0.044 0.000 2.912 50 L HA 0.143 4.482 4.340 -0.000 0.000 0.240 50 L C 1.610 178.447 176.870 -0.055 0.000 1.262 50 L CA -0.341 54.465 54.840 -0.056 0.000 1.058 50 L CB -0.027 41.985 42.059 -0.080 0.000 1.383 50 L HN 0.100 nan 8.230 nan 0.000 0.512 51 S N -0.414 115.262 115.700 -0.040 0.000 2.382 51 S HA -0.152 4.318 4.470 -0.000 0.000 0.228 51 S C 0.691 175.275 174.600 -0.028 0.000 1.027 51 S CA 1.031 59.210 58.200 -0.035 0.000 0.991 51 S CB -0.113 63.081 63.200 -0.010 0.000 0.823 51 S HN 0.494 nan 8.310 nan 0.000 0.469 52 D N 0.402 120.789 120.400 -0.022 0.000 2.317 52 D HA 0.216 4.855 4.640 -0.000 0.000 0.252 52 D C 1.358 177.644 176.300 -0.024 0.000 1.174 52 D CA 0.269 54.257 54.000 -0.019 0.000 0.866 52 D CB 1.165 41.957 40.800 -0.014 0.000 1.127 52 D HN 0.102 nan 8.370 nan 0.000 0.467 53 T N 1.333 115.874 114.554 -0.022 0.000 2.718 53 T HA -0.258 4.092 4.350 -0.000 0.000 0.266 53 T C 1.840 176.529 174.700 -0.018 0.000 1.033 53 T CA 2.029 64.116 62.100 -0.021 0.000 1.151 53 T CB -0.775 68.082 68.868 -0.017 0.000 0.853 53 T HN 0.452 nan 8.240 nan 0.000 0.466 54 G N 2.017 110.808 108.800 -0.015 0.000 2.511 54 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 54 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 54 G C 1.705 176.596 174.900 -0.015 0.000 1.218 54 G CA 0.927 46.019 45.100 -0.013 0.000 0.788 54 G HN 0.640 nan 8.290 nan 0.000 0.560 55 N N 0.978 119.667 118.700 -0.018 0.000 2.094 55 N HA -0.137 4.603 4.740 -0.000 0.000 0.191 55 N C 2.265 177.762 175.510 -0.023 0.000 1.023 55 N CA 1.234 54.272 53.050 -0.021 0.000 0.857 55 N CB -0.369 38.103 38.487 -0.024 0.000 1.013 55 N HN 0.391 nan 8.380 nan 0.000 0.426 56 R N 1.222 121.706 120.500 -0.027 0.000 2.073 56 R HA -0.064 4.276 4.340 -0.000 0.000 0.234 56 R C 2.244 178.533 176.300 -0.019 0.000 1.134 56 R CA 1.016 57.097 56.100 -0.030 0.000 0.952 56 R CB -0.339 29.938 30.300 -0.038 0.000 0.850 56 R HN 0.331 nan 8.270 nan 0.000 0.433 57 K N 1.088 121.478 120.400 -0.015 0.000 2.209 57 K HA -0.071 4.248 4.320 -0.000 0.000 0.204 57 K C 1.938 178.534 176.600 -0.006 0.000 1.048 57 K CA 1.252 57.534 56.287 -0.009 0.000 0.940 57 K CB -0.006 32.488 32.500 -0.010 0.000 0.729 57 K HN 0.152 nan 8.250 nan 0.000 0.451 58 A N 0.742 123.557 122.820 -0.009 0.000 1.970 58 A HA 0.067 4.387 4.320 -0.000 0.000 0.216 58 A C 2.236 179.820 177.584 -0.000 0.000 1.170 58 A CA 1.297 53.330 52.037 -0.007 0.000 0.645 58 A CB -0.456 18.536 19.000 -0.012 0.000 0.816 58 A HN 0.459 nan 8.150 nan 0.000 0.447 59 A N -0.355 122.466 122.820 0.003 0.000 1.898 59 A HA -0.118 4.202 4.320 -0.000 0.000 0.214 59 A C 1.931 179.541 177.584 0.044 0.000 1.183 59 A CA 1.500 53.551 52.037 0.024 0.000 0.622 59 A CB -0.568 18.441 19.000 0.014 0.000 0.824 59 A HN 0.508 nan 8.150 nan 0.000 0.444 60 D N 0.207 120.623 120.400 0.027 0.000 2.133 60 D HA -0.255 4.385 4.640 -0.000 0.000 0.192 60 D C 1.939 178.254 176.300 0.025 0.000 1.001 60 D CA 1.966 55.983 54.000 0.029 0.000 0.844 60 D CB -0.059 40.748 40.800 0.011 0.000 0.944 60 D HN 0.603 nan 8.370 nan 0.000 0.447 61 K N 0.415 120.823 120.400 0.013 0.000 2.167 61 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 61 K C 2.602 179.204 176.600 0.003 0.000 1.052 61 K CA 0.497 56.788 56.287 0.006 0.000 0.956 61 K CB -0.252 32.248 32.500 0.000 0.000 0.735 61 K HN 0.155 nan 8.250 nan 0.000 0.451 62 L N 1.101 122.326 121.223 0.004 0.000 2.064 62 L HA -0.252 4.088 4.340 -0.000 0.000 0.216 62 L C 2.462 179.323 176.870 -0.014 0.000 1.077 62 L CA 1.505 56.341 54.840 -0.008 0.000 0.766 62 L CB -0.663 41.389 42.059 -0.013 0.000 0.890 62 L HN 0.221 nan 8.230 nan 0.000 0.435 63 I N -0.830 119.747 120.570 0.012 0.000 2.233 63 I HA -0.248 3.922 4.170 -0.000 0.000 0.243 63 I C 2.683 178.796 176.117 -0.007 0.000 1.093 63 I CA 1.153 62.454 61.300 0.002 0.000 1.380 63 I CB -0.403 37.645 38.000 0.080 0.000 1.067 63 I HN 0.347 nan 8.210 nan 0.000 0.413 64 Q N 0.538 120.340 119.800 0.003 0.000 2.197 64 Q HA -0.244 4.096 4.340 -0.000 0.000 0.207 64 Q C 1.315 177.308 176.000 -0.011 0.000 0.984 64 Q CA 1.604 57.405 55.803 -0.003 0.000 0.869 64 Q CB -0.357 28.381 28.738 0.000 0.000 0.906 64 Q HN 0.436 nan 8.270 nan 0.000 0.426 65 N N -0.360 118.330 118.700 -0.015 0.000 2.370 65 N HA 0.030 4.770 4.740 -0.000 0.000 0.198 65 N C -0.616 174.877 175.510 -0.028 0.000 1.156 65 N CA -0.067 52.971 53.050 -0.019 0.000 0.839 65 N CB 0.263 38.739 38.487 -0.018 0.000 0.989 65 N HN 0.001 nan 8.380 nan 0.000 0.468 66 L N 1.157 122.356 121.223 -0.040 0.000 2.483 66 L HA 0.009 4.349 4.340 -0.000 0.000 0.275 66 L C 0.147 176.993 176.870 -0.040 0.000 1.220 66 L CA 0.326 55.136 54.840 -0.051 0.000 0.833 66 L CB 0.151 42.169 42.059 -0.069 0.000 1.102 66 L HN 0.204 nan 8.230 nan 0.000 0.490 67 D N 2.216 122.593 120.400 -0.040 0.000 2.417 67 D HA 0.178 4.818 4.640 -0.000 0.000 0.250 67 D C 0.421 176.694 176.300 -0.045 0.000 1.166 67 D CA -0.024 53.957 54.000 -0.033 0.000 0.881 67 D CB 0.550 41.336 40.800 -0.023 0.000 1.164 67 D HN 0.660 nan 8.370 nan 0.000 0.467 68 A N 3.651 126.453 122.820 -0.029 0.000 2.602 68 A HA -0.167 4.153 4.320 -0.000 0.000 0.257 68 A C 0.550 178.107 177.584 -0.045 0.000 0.973 68 A CA 0.516 52.538 52.037 -0.025 0.000 0.862 68 A CB -0.267 18.731 19.000 -0.004 0.000 0.855 68 A HN 0.468 nan 8.150 nan 0.000 0.492 69 N N 0.913 119.574 118.700 -0.065 0.000 2.399 69 N HA 0.330 5.070 4.740 -0.000 0.000 0.295 69 N C 0.984 176.459 175.510 -0.058 0.000 1.048 69 N CA -0.253 52.710 53.050 -0.146 0.000 0.886 69 N CB 1.258 39.643 38.487 -0.170 0.000 1.185 69 N HN 0.741 nan 8.380 nan 0.000 0.487 70 H N 0.109 119.189 119.070 0.015 0.000 2.518 70 H HA 0.063 4.619 4.556 -0.001 0.000 0.289 70 H C 0.428 175.767 175.328 0.019 0.000 1.051 70 H CA 1.175 57.233 56.048 0.016 0.000 1.280 70 H CB 0.456 30.228 29.762 0.017 0.000 1.380 70 H HN 0.486 nan 8.280 nan 0.000 0.566 71 D N -1.060 119.346 120.400 0.011 0.000 2.469 71 D HA 0.094 4.734 4.640 -0.000 0.000 0.240 71 D C 1.759 178.056 176.300 -0.005 0.000 1.087 71 D CA 0.821 54.840 54.000 0.033 0.000 0.876 71 D CB 0.485 41.273 40.800 -0.019 0.000 1.160 71 D HN 0.541 nan 8.370 nan 0.000 0.497 72 G N 1.962 110.738 108.800 -0.040 0.000 2.196 72 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.268 72 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.268 72 G C 0.651 175.533 174.900 -0.031 0.000 0.975 72 G CA 0.648 45.731 45.100 -0.029 0.000 0.648 72 G HN 0.264 nan 8.290 nan 0.000 0.538 73 R N -0.757 119.721 120.500 -0.037 0.000 2.691 73 R HA 0.723 5.062 4.340 -0.000 0.000 0.259 73 R C -0.028 176.252 176.300 -0.033 0.000 1.048 73 R CA -0.891 55.195 56.100 -0.023 0.000 1.086 73 R CB 0.977 31.278 30.300 0.002 0.000 1.166 73 R HN 0.197 nan 8.270 nan 0.000 0.526 74 I N 1.542 122.107 120.570 -0.009 0.000 2.312 74 I HA 0.098 4.268 4.170 -0.000 0.000 0.290 74 I C 0.278 176.474 176.117 0.132 0.000 1.008 74 I CA -0.161 61.145 61.300 0.011 0.000 1.226 74 I CB 1.675 39.636 38.000 -0.065 0.000 1.371 74 I HN 0.648 nan 8.210 nan 0.000 0.468 75 S N 5.426 121.194 115.700 0.113 0.000 2.596 75 S HA 0.098 4.568 4.470 -0.000 0.000 0.260 75 S C 0.891 175.585 174.600 0.158 0.000 1.336 75 S CA -0.537 57.772 58.200 0.181 0.000 0.993 75 S CB 0.670 63.924 63.200 0.090 0.000 0.923 75 S HN 0.601 nan 8.310 nan 0.000 0.567 76 F N 1.685 121.494 119.950 -0.235 0.000 2.043 76 F HA -0.198 4.329 4.527 -0.001 0.000 0.297 76 F C 1.758 177.486 175.800 -0.119 0.000 1.121 76 F CA 2.290 59.860 58.000 -0.716 0.000 1.199 76 F CB -0.772 37.772 39.000 -0.760 0.000 0.968 76 F HN 0.560 nan 8.300 nan 0.000 0.478 77 D N 0.401 120.800 120.400 -0.002 0.000 2.157 77 D HA -0.252 4.388 4.640 -0.000 0.000 0.191 77 D C 2.097 178.383 176.300 -0.024 0.000 1.004 77 D CA 2.202 56.205 54.000 0.005 0.000 0.854 77 D CB -0.545 40.284 40.800 0.048 0.000 0.936 77 D HN 0.536 nan 8.370 nan 0.000 0.446 78 E N -0.780 119.405 120.200 -0.026 0.000 2.077 78 E HA -0.196 4.153 4.350 -0.000 0.000 0.193 78 E C 2.109 178.655 176.600 -0.090 0.000 0.989 78 E CA 0.861 57.229 56.400 -0.053 0.000 0.800 78 E CB -0.363 29.294 29.700 -0.072 0.000 0.746 78 E HN 0.523 nan 8.360 nan 0.000 0.452 79 Y N 0.550 120.708 120.300 -0.237 0.000 2.224 79 Y HA -0.232 4.318 4.550 -0.001 0.000 0.289 79 Y C 2.053 177.818 175.900 -0.225 0.000 1.146 79 Y CA 1.244 59.184 58.100 -0.267 0.000 1.182 79 Y CB -0.259 38.164 38.460 -0.062 0.000 0.983 79 Y HN 0.182 nan 8.280 nan 0.000 0.524 80 W N 1.407 122.359 121.300 -0.580 0.000 2.338 80 W HA -0.208 4.451 4.660 -0.000 0.000 0.304 80 W C 1.499 177.799 176.519 -0.365 0.000 1.212 80 W CA 2.451 59.442 57.345 -0.590 0.000 1.264 80 W CB -0.497 28.729 29.460 -0.390 0.000 1.142 80 W HN 0.126 nan 8.180 nan 0.000 0.512 81 T N 1.394 115.908 114.554 -0.067 0.000 2.985 81 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 81 T C 1.954 176.559 174.700 -0.158 0.000 1.076 81 T CA 1.091 63.151 62.100 -0.066 0.000 1.135 81 T CB -0.274 68.586 68.868 -0.015 0.000 0.890 81 T HN 0.053 nan 8.240 nan 0.000 0.480 82 L N 0.500 121.596 121.223 -0.212 0.000 2.044 82 L HA -0.015 4.325 4.340 -0.000 0.000 0.205 82 L C 2.317 179.080 176.870 -0.179 0.000 1.075 82 L CA 0.754 55.479 54.840 -0.191 0.000 0.747 82 L CB -0.396 41.465 42.059 -0.329 0.000 0.903 82 L HN 0.200 nan 8.230 nan 0.000 0.435 83 I N 0.141 120.497 120.570 -0.357 0.000 2.286 83 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 83 I C 2.560 178.464 176.117 -0.355 0.000 1.115 83 I CA 1.715 62.790 61.300 -0.375 0.000 1.392 83 I CB -1.860 35.745 38.000 -0.659 0.000 1.065 83 I HN 0.263 nan 8.210 nan 0.000 0.418 84 G N 0.349 108.898 108.800 -0.418 0.000 2.422 84 G HA2 -0.124 3.835 3.960 -0.000 0.000 0.218 84 G HA3 -0.124 3.835 3.960 -0.000 0.000 0.218 84 G C 1.740 176.537 174.900 -0.171 0.000 1.140 84 G CA 0.701 45.623 45.100 -0.296 0.000 0.775 84 G HN 0.473 nan 8.290 nan 0.000 0.545 85 G N 1.032 109.748 108.800 -0.140 0.000 2.432 85 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.219 85 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.219 85 G C 1.697 176.555 174.900 -0.070 0.000 1.135 85 G CA 0.697 45.747 45.100 -0.083 0.000 0.767 85 G HN 0.450 nan 8.290 nan 0.000 0.550 86 I N 0.574 121.097 120.570 -0.078 0.000 2.439 86 I HA -0.076 4.093 4.170 -0.000 0.000 0.251 86 I C 2.778 178.850 176.117 -0.074 0.000 1.139 86 I CA 1.229 62.491 61.300 -0.064 0.000 1.438 86 I CB 0.016 37.981 38.000 -0.058 0.000 1.085 86 I HN 0.060 nan 8.210 nan 0.000 0.427 87 T N -0.176 114.316 114.554 -0.102 0.000 2.976 87 T HA 0.050 4.399 4.350 -0.000 0.000 0.257 87 T C 1.947 176.601 174.700 -0.076 0.000 1.051 87 T CA 0.922 62.963 62.100 -0.098 0.000 1.141 87 T CB -0.374 68.403 68.868 -0.152 0.000 0.881 87 T HN 0.485 nan 8.240 nan 0.000 0.461 88 G N 2.692 111.445 108.800 -0.078 0.000 2.514 88 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 88 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 88 G C -0.681 174.196 174.900 -0.037 0.000 1.198 88 G CA 0.782 45.850 45.100 -0.055 0.000 0.780 88 G HN 0.403 nan 8.290 nan 0.000 0.565 89 P HA 0.036 nan 4.420 nan 0.000 0.219 89 P C 1.770 179.060 177.300 -0.017 0.000 1.150 89 P CA 0.753 63.840 63.100 -0.022 0.000 0.814 89 P CB -0.100 31.587 31.700 -0.022 0.000 0.787 90 I N -5.404 115.153 120.570 -0.021 0.000 3.810 90 I HA 0.345 4.514 4.170 -0.000 0.000 0.322 90 I C 1.614 177.728 176.117 -0.006 0.000 1.288 90 I CA -0.034 61.258 61.300 -0.012 0.000 1.143 90 I CB -0.490 37.501 38.000 -0.016 0.000 1.012 90 I HN -0.245 nan 8.210 nan 0.000 0.423 91 A N 2.055 124.869 122.820 -0.011 0.000 1.877 91 A HA -0.199 4.120 4.320 -0.000 0.000 0.216 91 A C 2.478 180.081 177.584 0.031 0.000 1.186 91 A CA 1.767 53.800 52.037 -0.006 0.000 0.620 91 A CB -0.487 18.496 19.000 -0.029 0.000 0.822 91 A HN 0.499 nan 8.150 nan 0.000 0.443 92 K N -0.717 119.701 120.400 0.030 0.000 2.020 92 K HA -0.199 4.121 4.320 -0.000 0.000 0.212 92 K C 1.824 178.469 176.600 0.075 0.000 1.050 92 K CA 1.768 58.094 56.287 0.066 0.000 0.929 92 K CB -0.368 32.158 32.500 0.043 0.000 0.714 92 K HN 0.307 nan 8.250 nan 0.000 0.443 93 L N 1.317 122.563 121.223 0.039 0.000 2.042 93 L HA -0.187 4.152 4.340 -0.000 0.000 0.210 93 L C 2.268 179.156 176.870 0.030 0.000 1.076 93 L CA 1.504 56.359 54.840 0.025 0.000 0.749 93 L CB -0.699 41.366 42.059 0.011 0.000 0.893 93 L HN 0.262 nan 8.230 nan 0.000 0.432 94 I N -1.645 118.949 120.570 0.041 0.000 2.142 94 I HA -0.350 3.820 4.170 -0.000 0.000 0.240 94 I C 2.631 178.796 176.117 0.080 0.000 1.078 94 I CA 1.281 62.607 61.300 0.044 0.000 1.343 94 I CB -0.356 37.666 38.000 0.038 0.000 1.046 94 I HN 0.325 nan 8.210 nan 0.000 0.405 95 H N 1.375 120.439 119.070 -0.010 0.000 2.265 95 H HA -0.278 4.278 4.556 -0.000 0.000 0.293 95 H C 2.177 177.501 175.328 -0.006 0.000 1.089 95 H CA 2.492 58.536 56.048 -0.007 0.000 1.244 95 H CB -0.186 29.573 29.762 -0.006 0.000 1.355 95 H HN 0.501 nan 8.280 nan 0.000 0.485 96 E N -0.380 119.784 120.200 -0.059 0.000 2.107 96 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 96 E C 1.953 178.499 176.600 -0.090 0.000 0.982 96 E CA 0.938 57.265 56.400 -0.120 0.000 0.809 96 E CB -0.095 29.574 29.700 -0.052 0.000 0.756 96 E HN 0.491 nan 8.360 nan 0.000 0.459 97 Q N 0.995 120.770 119.800 -0.042 0.000 2.045 97 Q HA -0.207 4.132 4.340 -0.000 0.000 0.206 97 Q C 2.106 178.079 176.000 -0.043 0.000 0.991 97 Q CA 1.625 57.408 55.803 -0.034 0.000 0.851 97 Q CB -0.479 28.249 28.738 -0.017 0.000 0.911 97 Q HN 0.440 nan 8.270 nan 0.000 0.418 98 E N 1.127 121.302 120.200 -0.041 0.000 2.085 98 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 98 E C 2.101 178.659 176.600 -0.071 0.000 0.994 98 E CA 0.856 57.233 56.400 -0.038 0.000 0.801 98 E CB -0.135 29.563 29.700 -0.004 0.000 0.743 98 E HN 0.481 nan 8.360 nan 0.000 0.453 99 Q N 0.707 120.424 119.800 -0.138 0.000 2.029 99 Q HA -0.187 4.153 4.340 -0.000 0.000 0.209 99 Q C 1.185 177.137 176.000 -0.080 0.000 0.999 99 Q CA 1.309 57.029 55.803 -0.139 0.000 0.857 99 Q CB -0.122 28.479 28.738 -0.228 0.000 0.926 99 Q HN 0.299 nan 8.270 nan 0.000 0.415 100 Q N 0.000 119.759 119.800 -0.068 0.000 2.315 100 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 100 Q CA 0.000 55.775 55.803 -0.046 0.000 1.022 100 Q CB 0.000 28.715 28.738 -0.039 0.000 1.108 100 Q HN 0.000 nan 8.270 nan 0.000 0.481