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 1qfo_1_C DATA FIRST_RESID 1 DATA SEQUENCE TWGVSSPKNV QGLSGSCLLI PcIFSYPADV PXXXGITAIW YYDYSGKRQV DATA SEQUENCE VIHSGDPKLV DKRFRGRAEL MGNMDHKVcN LLLKDLKPED SGTYNFRFEI DATA SEQUENCE XXSNRWLDVK GTTVTVTTD 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.596 174.700 -0.173 0.000 1.109 1 T CA 0.000 62.065 62.100 -0.058 0.000 1.349 1 T CB 0.000 68.792 68.868 -0.126 0.000 0.612 2 W N 1.190 122.306 121.300 -0.307 0.000 2.376 2 W HA 0.777 5.437 4.660 0.000 0.000 0.322 2 W C 0.873 176.933 176.519 -0.765 0.000 1.160 2 W CA 0.570 57.534 57.345 -0.636 0.000 1.218 2 W CB 1.613 30.325 29.460 -1.246 0.000 1.205 2 W HN 0.909 nan 8.180 nan 0.000 0.559 3 G N 0.052 108.636 108.800 -0.360 0.000 2.387 3 G HA2 0.515 4.475 3.960 0.001 0.000 0.294 3 G HA3 0.515 4.475 3.960 0.001 0.000 0.294 3 G C -2.381 172.670 174.900 0.253 0.000 1.509 3 G CA -0.831 44.250 45.100 -0.032 0.000 0.806 3 G HN 0.368 nan 8.290 nan 0.000 0.546 4 V N -0.043 120.104 119.914 0.390 0.000 2.841 4 V HA 0.823 4.944 4.120 0.001 0.000 0.310 4 V C -0.348 175.914 176.094 0.279 0.000 1.090 4 V CA -0.762 61.785 62.300 0.412 0.000 0.930 4 V CB 2.090 34.240 31.823 0.545 0.000 1.014 4 V HN 1.052 nan 8.190 nan 0.000 0.425 5 S N 2.493 118.322 115.700 0.216 0.000 2.756 5 S HA 0.782 5.252 4.470 0.001 0.000 0.303 5 S C -0.783 173.912 174.600 0.158 0.000 1.135 5 S CA -0.236 58.061 58.200 0.162 0.000 1.066 5 S CB 1.247 64.512 63.200 0.108 0.000 1.008 5 S HN 0.772 nan 8.310 nan 0.000 0.482 6 S N 4.092 119.897 115.700 0.175 0.000 2.595 6 S HA 0.701 5.171 4.470 0.001 0.000 0.281 6 S C -2.770 171.919 174.600 0.147 0.000 1.117 6 S CA -1.012 57.299 58.200 0.185 0.000 0.873 6 S CB 1.647 65.023 63.200 0.294 0.000 1.108 6 S HN 0.582 nan 8.310 nan 0.000 0.477 7 P HA 0.251 nan 4.420 nan 0.000 0.269 7 P C 0.153 177.518 177.300 0.109 0.000 1.215 7 P CA -0.200 62.956 63.100 0.093 0.000 0.780 7 P CB 0.508 32.248 31.700 0.067 0.000 0.898 8 K N 0.510 120.965 120.400 0.092 0.000 2.062 8 K HA 0.034 4.355 4.320 0.001 0.000 0.205 8 K C 0.391 177.049 176.600 0.096 0.000 1.051 8 K CA 1.109 57.453 56.287 0.095 0.000 0.941 8 K CB -0.029 32.517 32.500 0.076 0.000 0.719 8 K HN 0.453 nan 8.250 nan 0.000 0.440 9 N N 0.140 118.887 118.700 0.079 0.000 2.235 9 N HA 0.279 5.019 4.740 0.001 0.000 0.293 9 N C -1.440 174.104 175.510 0.057 0.000 1.083 9 N CA -0.480 52.614 53.050 0.074 0.000 0.801 9 N CB 2.815 41.339 38.487 0.063 0.000 1.559 9 N HN -0.132 nan 8.380 nan 0.000 0.472 10 V N -1.084 118.861 119.914 0.052 0.000 2.925 10 V HA 0.635 4.755 4.120 0.001 0.000 0.311 10 V C -0.888 175.223 176.094 0.028 0.000 1.104 10 V CA -0.776 61.539 62.300 0.025 0.000 0.954 10 V CB 2.350 34.171 31.823 -0.003 0.000 1.022 10 V HN 0.534 nan 8.190 nan 0.000 0.427 11 Q N 1.217 121.027 119.800 0.016 0.000 2.394 11 Q HA 0.829 5.169 4.340 0.001 0.000 0.273 11 Q C -0.272 175.731 176.000 0.005 0.000 1.089 11 Q CA -0.422 55.393 55.803 0.020 0.000 0.812 11 Q CB 2.677 31.428 28.738 0.022 0.000 1.353 11 Q HN 1.253 nan 8.270 nan 0.000 0.438 12 G N 0.950 109.755 108.800 0.008 0.000 2.694 12 G HA2 0.639 4.599 3.960 0.001 0.000 0.290 12 G HA3 0.639 4.599 3.960 0.001 0.000 0.290 12 G C -1.529 173.374 174.900 0.004 0.000 1.386 12 G CA -0.686 44.412 45.100 -0.003 0.000 0.872 12 G HN 0.412 nan 8.290 nan 0.000 0.475 13 L N 0.943 122.166 121.223 -0.001 0.000 2.325 13 L HA 0.469 4.809 4.340 0.001 0.000 0.279 13 L C 1.125 177.995 176.870 0.001 0.000 1.054 13 L CA -0.671 54.170 54.840 0.002 0.000 0.804 13 L CB 1.819 43.877 42.059 -0.001 0.000 1.200 13 L HN 0.549 nan 8.230 nan 0.000 0.436 14 S N 1.565 117.268 115.700 0.005 0.000 2.552 14 S HA 0.276 4.747 4.470 0.001 0.000 0.289 14 S C 1.098 175.697 174.600 -0.003 0.000 1.304 14 S CA 0.695 58.896 58.200 0.003 0.000 1.063 14 S CB 0.287 63.490 63.200 0.005 0.000 0.848 14 S HN 0.990 nan 8.310 nan 0.000 0.499 15 G N 3.326 112.122 108.800 -0.006 0.000 2.199 15 G HA2 -0.229 3.731 3.960 0.001 0.000 0.254 15 G HA3 -0.229 3.731 3.960 0.001 0.000 0.254 15 G C 0.376 175.270 174.900 -0.010 0.000 0.982 15 G CA 0.391 45.486 45.100 -0.008 0.000 0.632 15 G HN 0.858 nan 8.290 nan 0.000 0.529 16 S N -0.899 114.794 115.700 -0.012 0.000 2.713 16 S HA 0.780 5.250 4.470 0.001 0.000 0.296 16 S C 0.603 175.189 174.600 -0.023 0.000 1.114 16 S CA 0.003 58.194 58.200 -0.016 0.000 0.997 16 S CB 1.448 64.639 63.200 -0.015 0.000 1.249 16 S HN 1.481 nan 8.310 nan 0.000 0.534 17 C N 0.503 119.785 119.300 -0.030 0.000 2.719 17 C HA 0.969 5.429 4.460 0.001 0.000 0.327 17 C C -1.027 173.930 174.990 -0.055 0.000 1.238 17 C CA -0.895 58.097 59.018 -0.043 0.000 1.727 17 C CB 0.303 28.018 27.740 -0.042 0.000 2.256 17 C HN 0.692 nan 8.230 nan 0.000 0.489 18 L N 1.525 122.699 121.223 -0.082 0.000 2.455 18 L HA 0.788 5.129 4.340 0.001 0.000 0.264 18 L C -1.281 175.509 176.870 -0.134 0.000 0.968 18 L CA -0.537 54.244 54.840 -0.098 0.000 0.827 18 L CB 1.838 43.831 42.059 -0.109 0.000 1.317 18 L HN 0.965 nan 8.230 nan 0.000 0.407 19 L N 5.417 126.569 121.223 -0.117 0.000 2.296 19 L HA 0.628 4.969 4.340 0.001 0.000 0.286 19 L C -1.001 175.783 176.870 -0.143 0.000 1.023 19 L CA -0.030 54.729 54.840 -0.136 0.000 0.812 19 L CB 1.186 43.190 42.059 -0.092 0.000 1.223 19 L HN 0.566 nan 8.230 nan 0.000 0.421 20 I N 8.096 128.540 120.570 -0.209 0.000 2.306 20 I HA 0.319 4.489 4.170 0.001 0.000 0.288 20 I C -1.938 174.126 176.117 -0.087 0.000 1.036 20 I CA -1.863 59.333 61.300 -0.173 0.000 1.221 20 I CB 1.114 38.926 38.000 -0.313 0.000 1.385 20 I HN 0.484 nan 8.210 nan 0.000 0.472 21 P HA 0.032 nan 4.420 nan 0.000 0.269 21 P C -0.744 176.600 177.300 0.073 0.000 1.209 21 P CA -0.178 62.929 63.100 0.012 0.000 0.776 21 P CB 1.467 33.173 31.700 0.010 0.000 0.876 22 c N 4.936 123.582 118.600 0.077 0.000 3.006 22 c HA 0.743 5.313 4.570 0.001 0.000 0.359 22 c C -0.862 173.265 174.090 0.061 0.000 1.103 22 c CA -0.480 55.916 56.329 0.112 0.000 1.286 22 c CB 0.051 42.680 42.510 0.199 0.000 1.694 22 c HN 0.648 nan 8.230 nan 0.000 0.511 23 I N 2.518 123.135 120.570 0.079 0.000 2.969 23 I HA 0.988 5.158 4.170 0.001 0.000 0.307 23 I C -0.950 175.255 176.117 0.147 0.000 1.149 23 I CA -0.751 60.572 61.300 0.039 0.000 1.008 23 I CB 2.149 40.131 38.000 -0.030 0.000 1.232 23 I HN 0.710 nan 8.210 nan 0.000 0.435 24 F N 1.438 121.333 119.950 -0.091 0.000 2.685 24 F HA 0.909 5.436 4.527 0.000 0.000 0.315 24 F C -0.892 174.805 175.800 -0.172 0.000 1.126 24 F CA -0.666 57.276 58.000 -0.096 0.000 0.950 24 F CB 1.466 40.370 39.000 -0.161 0.000 1.360 24 F HN 0.767 nan 8.300 nan 0.000 0.469 25 S N 0.464 116.146 115.700 -0.030 0.000 2.570 25 S HA 0.871 5.341 4.470 0.001 0.000 0.270 25 S C -1.773 172.749 174.600 -0.130 0.000 1.149 25 S CA -0.652 57.401 58.200 -0.244 0.000 0.837 25 S CB 2.095 65.131 63.200 -0.273 0.000 1.124 25 S HN 1.658 nan 8.310 nan 0.000 0.465 26 Y N -2.905 117.137 120.300 -0.431 0.000 2.656 26 Y HA 0.812 5.362 4.550 0.000 0.000 0.334 26 Y C -3.500 172.022 175.900 -0.630 0.000 1.179 26 Y CA -2.605 54.991 58.100 -0.839 0.000 1.050 26 Y CB -0.213 37.629 38.460 -1.029 0.000 1.308 26 Y HN 0.489 nan 8.280 nan 0.000 0.456 27 P HA 0.147 nan 4.420 nan 0.000 0.262 27 P C 0.268 177.430 177.300 -0.230 0.000 1.182 27 P CA 0.879 63.803 63.100 -0.293 0.000 0.761 27 P CB 1.079 32.710 31.700 -0.114 0.000 0.795 28 A N 3.529 126.207 122.820 -0.237 0.000 2.067 28 A HA -0.170 4.150 4.320 0.001 0.000 0.219 28 A C 1.452 179.004 177.584 -0.053 0.000 1.158 28 A CA 1.689 53.613 52.037 -0.188 0.000 0.661 28 A CB -1.049 17.843 19.000 -0.179 0.000 0.801 28 A HN 0.660 nan 8.150 nan 0.000 0.452 29 D N -1.031 119.357 120.400 -0.021 0.000 2.352 29 D HA 0.133 4.773 4.640 0.001 0.000 0.232 29 D C 0.068 176.409 176.300 0.067 0.000 1.055 29 D CA 0.090 54.104 54.000 0.022 0.000 0.891 29 D CB -0.252 40.563 40.800 0.025 0.000 0.897 29 D HN 0.132 nan 8.370 nan 0.000 0.529 30 V N 1.960 121.937 119.914 0.105 0.000 2.439 30 V HA 0.343 4.463 4.120 0.001 0.000 0.282 30 V C -1.331 174.849 176.094 0.144 0.000 1.039 30 V CA -1.467 60.923 62.300 0.149 0.000 0.913 30 V CB 1.125 33.065 31.823 0.196 0.000 0.983 30 V HN 0.189 nan 8.190 nan 0.000 0.460 36 I N 1.229 121.842 120.570 0.072 0.000 2.378 36 I HA 0.353 4.524 4.170 0.001 0.000 0.291 36 I C 0.077 176.231 176.117 0.063 0.000 0.992 36 I CA -0.615 60.728 61.300 0.073 0.000 1.154 36 I CB 2.204 40.268 38.000 0.106 0.000 1.315 36 I HN 0.322 nan 8.210 nan 0.000 0.448 37 T N 5.587 120.156 114.554 0.026 0.000 2.771 37 T HA 0.526 4.876 4.350 0.001 0.000 0.291 37 T C 0.086 174.726 174.700 -0.099 0.000 0.954 37 T CA -0.453 61.631 62.100 -0.027 0.000 1.045 37 T CB 1.166 70.004 68.868 -0.050 0.000 0.917 37 T HN 0.663 nan 8.240 nan 0.000 0.484 38 A N 4.233 127.003 122.820 -0.084 0.000 2.304 38 A HA 0.815 5.136 4.320 0.001 0.000 0.323 38 A C -0.437 177.013 177.584 -0.223 0.000 1.195 38 A CA -0.713 51.282 52.037 -0.070 0.000 0.826 38 A CB 0.298 19.439 19.000 0.236 0.000 1.184 38 A HN 0.867 nan 8.150 nan 0.000 0.496 39 I N 1.020 121.331 120.570 -0.432 0.000 2.569 39 I HA 0.336 4.507 4.170 0.001 0.000 0.290 39 I C -1.450 174.420 176.117 -0.413 0.000 1.088 39 I CA -0.160 60.859 61.300 -0.468 0.000 1.047 39 I CB 2.069 39.659 38.000 -0.683 0.000 1.237 39 I HN 0.775 nan 8.210 nan 0.000 0.421 40 W N 5.035 126.213 121.300 -0.204 0.000 2.587 40 W HA 0.566 5.226 4.660 0.000 0.000 0.324 40 W C -0.829 175.589 176.519 -0.169 0.000 1.040 40 W CA -0.286 57.049 57.345 -0.017 0.000 1.222 40 W CB 1.478 31.006 29.460 0.115 0.000 1.381 40 W HN 0.260 nan 8.180 nan 0.000 0.483 41 Y N 2.011 122.536 120.300 0.373 0.000 2.528 41 Y HA 0.405 4.956 4.550 0.001 0.000 0.335 41 Y C -0.655 175.376 175.900 0.217 0.000 1.093 41 Y CA -1.266 56.992 58.100 0.263 0.000 1.134 41 Y CB 1.366 40.002 38.460 0.294 0.000 1.253 41 Y HN 0.295 nan 8.280 nan 0.000 0.478 42 Y N 1.757 122.133 120.300 0.127 0.000 2.376 42 Y HA 0.383 4.933 4.550 0.001 0.000 0.340 42 Y C -0.233 175.656 175.900 -0.017 0.000 0.965 42 Y CA -1.719 56.259 58.100 -0.203 0.000 1.078 42 Y CB 1.202 39.521 38.460 -0.234 0.000 1.193 42 Y HN 0.749 nan 8.280 nan 0.000 0.452 43 D N 4.284 124.266 120.400 -0.695 0.000 2.697 43 D HA -0.324 4.317 4.640 0.001 0.000 0.238 43 D C 0.268 176.460 176.300 -0.180 0.000 1.152 43 D CA 1.239 54.935 54.000 -0.507 0.000 0.666 43 D CB -1.334 39.046 40.800 -0.700 0.000 1.037 43 D HN 0.795 nan 8.370 nan 0.000 0.423 44 Y N 0.580 120.770 120.300 -0.183 0.000 2.207 44 Y HA -0.235 4.316 4.550 0.000 0.000 0.287 44 Y C 2.445 178.232 175.900 -0.188 0.000 1.156 44 Y CA 2.345 60.326 58.100 -0.198 0.000 1.182 44 Y CB -0.354 37.981 38.460 -0.208 0.000 0.979 44 Y HN 0.293 nan 8.280 nan 0.000 0.521 45 S N -0.632 115.070 115.700 0.003 0.000 2.453 45 S HA 0.056 4.526 4.470 0.001 0.000 0.231 45 S C 1.553 176.086 174.600 -0.113 0.000 1.005 45 S CA 0.838 59.012 58.200 -0.044 0.000 0.949 45 S CB -0.646 62.548 63.200 -0.008 0.000 0.774 45 S HN 0.626 nan 8.310 nan 0.000 0.510 46 G N 0.411 109.130 108.800 -0.134 0.000 2.754 46 G HA2 0.377 4.337 3.960 0.001 0.000 0.210 46 G HA3 0.377 4.337 3.960 0.001 0.000 0.210 46 G C 1.282 176.110 174.900 -0.121 0.000 2.092 46 G CA 0.527 45.556 45.100 -0.118 0.000 0.766 46 G HN 0.450 nan 8.290 nan 0.000 0.745 47 K N -0.229 120.117 120.400 -0.090 0.000 2.288 47 K HA 0.169 4.489 4.320 0.001 0.000 0.201 47 K C 1.404 177.981 176.600 -0.038 0.000 1.048 47 K CA 1.193 57.461 56.287 -0.033 0.000 0.956 47 K CB -0.473 32.056 32.500 0.049 0.000 0.746 47 K HN 0.613 nan 8.250 nan 0.000 0.461 48 R N 1.009 121.455 120.500 -0.091 0.000 3.059 48 R HA -0.180 4.160 4.340 0.001 0.000 0.251 48 R C -1.091 175.283 176.300 0.122 0.000 0.886 48 R CA 0.586 56.624 56.100 -0.104 0.000 0.634 48 R CB -2.139 27.925 30.300 -0.393 0.000 1.282 48 R HN 0.796 nan 8.270 nan 0.000 0.487 49 Q N 0.782 120.746 119.800 0.273 0.000 2.230 49 Q HA 0.385 4.725 4.340 0.001 0.000 0.248 49 Q C -0.155 176.075 176.000 0.384 0.000 0.915 49 Q CA -0.833 55.184 55.803 0.357 0.000 0.900 49 Q CB 2.223 31.256 28.738 0.493 0.000 1.229 49 Q HN 0.134 nan 8.270 nan 0.000 0.439 50 V N 3.072 123.168 119.914 0.304 0.000 2.432 50 V HA 0.015 4.135 4.120 0.001 0.000 0.271 50 V C 0.806 176.965 176.094 0.109 0.000 1.046 50 V CA 0.059 62.462 62.300 0.172 0.000 0.945 50 V CB 1.129 33.047 31.823 0.157 0.000 0.992 50 V HN 0.738 nan 8.190 nan 0.000 0.471 51 V N 5.595 125.477 119.914 -0.053 0.000 2.492 51 V HA 0.224 4.344 4.120 0.001 0.000 0.241 51 V C 0.505 176.593 176.094 -0.011 0.000 1.041 51 V CA 1.010 63.149 62.300 -0.268 0.000 1.057 51 V CB 0.223 31.815 31.823 -0.386 0.000 0.711 51 V HN 0.583 nan 8.190 nan 0.000 0.468 52 I N -0.187 120.432 120.570 0.082 0.000 2.686 52 I HA 0.514 4.685 4.170 0.001 0.000 0.295 52 I C -1.264 174.931 176.117 0.130 0.000 1.114 52 I CA -0.339 61.045 61.300 0.140 0.000 1.038 52 I CB 1.933 40.069 38.000 0.226 0.000 1.238 52 I HN 0.223 nan 8.210 nan 0.000 0.420 53 H N 4.194 123.296 119.070 0.054 0.000 3.275 53 H HA 0.299 4.855 4.556 0.001 0.000 0.326 53 H C 0.075 175.430 175.328 0.044 0.000 1.096 53 H CA -0.115 55.945 56.048 0.020 0.000 1.579 53 H CB 1.646 31.407 29.762 -0.003 0.000 1.834 53 H HN 0.538 nan 8.280 nan 0.000 0.510 54 S N 2.020 117.791 115.700 0.119 0.000 2.419 54 S HA -0.114 4.356 4.470 0.001 0.000 0.233 54 S C 2.069 176.791 174.600 0.204 0.000 1.016 54 S CA 1.347 59.633 58.200 0.144 0.000 0.974 54 S CB 0.163 63.415 63.200 0.087 0.000 0.786 54 S HN 0.783 nan 8.310 nan 0.000 0.492 55 G N 0.142 109.159 108.800 0.361 0.000 2.396 55 G HA2 -0.040 3.920 3.960 0.001 0.000 0.214 55 G HA3 -0.040 3.920 3.960 0.001 0.000 0.214 55 G C 0.181 175.175 174.900 0.156 0.000 1.166 55 G CA 0.528 45.796 45.100 0.281 0.000 0.793 55 G HN 0.444 nan 8.290 nan 0.000 0.533 56 D N -1.315 119.135 120.400 0.082 0.000 2.375 56 D HA 0.315 4.955 4.640 0.001 0.000 0.241 56 D C -2.183 174.069 176.300 -0.080 0.000 1.361 56 D CA -1.641 52.309 54.000 -0.082 0.000 0.995 56 D CB 1.869 42.549 40.800 -0.200 0.000 1.312 56 D HN -0.138 nan 8.370 nan 0.000 0.576 57 P HA -0.070 nan 4.420 nan 0.000 0.223 57 P C 0.875 178.187 177.300 0.020 0.000 1.144 57 P CA 0.929 64.056 63.100 0.045 0.000 0.783 57 P CB 0.353 32.084 31.700 0.052 0.000 0.771 58 K N -0.750 119.642 120.400 -0.014 0.000 2.283 58 K HA -0.023 4.298 4.320 0.001 0.000 0.202 58 K C 1.682 178.273 176.600 -0.014 0.000 1.048 58 K CA 0.810 57.091 56.287 -0.010 0.000 0.948 58 K CB -0.419 32.068 32.500 -0.022 0.000 0.742 58 K HN 0.244 nan 8.250 nan 0.000 0.458 59 L N 1.015 122.205 121.223 -0.055 0.000 2.395 59 L HA -0.011 4.330 4.340 0.001 0.000 0.218 59 L C 0.539 177.442 176.870 0.055 0.000 1.130 59 L CA -0.034 54.781 54.840 -0.041 0.000 0.826 59 L CB 0.019 41.965 42.059 -0.187 0.000 0.941 59 L HN -0.093 nan 8.230 nan 0.000 0.451 60 V N 0.819 120.782 119.914 0.082 0.000 2.673 60 V HA -0.115 4.006 4.120 0.001 0.000 0.303 60 V C 0.250 176.436 176.094 0.153 0.000 1.046 60 V CA -0.126 62.257 62.300 0.138 0.000 1.126 60 V CB 0.894 32.800 31.823 0.140 0.000 0.934 60 V HN 0.190 nan 8.190 nan 0.000 0.487 61 D N 4.069 124.605 120.400 0.227 0.000 2.423 61 D HA 0.071 4.711 4.640 0.001 0.000 0.238 61 D C 1.171 177.565 176.300 0.157 0.000 1.142 61 D CA -0.313 53.815 54.000 0.214 0.000 0.884 61 D CB 0.791 41.785 40.800 0.323 0.000 1.199 61 D HN 0.368 nan 8.370 nan 0.000 0.438 62 K N 2.870 123.314 120.400 0.074 0.000 2.113 62 K HA -0.210 4.110 4.320 0.001 0.000 0.208 62 K C 1.935 178.516 176.600 -0.030 0.000 1.047 62 K CA 1.301 57.603 56.287 0.026 0.000 0.928 62 K CB -0.433 32.070 32.500 0.005 0.000 0.716 62 K HN 0.599 nan 8.250 nan 0.000 0.446 63 R N -0.550 119.878 120.500 -0.119 0.000 2.189 63 R HA -0.023 4.317 4.340 0.001 0.000 0.223 63 R C 1.429 177.462 176.300 -0.445 0.000 1.092 63 R CA 1.233 57.138 56.100 -0.326 0.000 0.989 63 R CB -0.384 29.612 30.300 -0.507 0.000 0.876 63 R HN 0.067 nan 8.270 nan 0.000 0.457 64 F N 0.641 120.593 119.950 0.002 0.000 2.721 64 F HA 0.302 4.830 4.527 0.000 0.000 0.301 64 F C 0.643 176.452 175.800 0.015 0.000 1.096 64 F CA -0.958 57.048 58.000 0.008 0.000 1.308 64 F CB 0.108 39.131 39.000 0.038 0.000 1.086 64 F HN -0.157 nan 8.300 nan 0.000 0.587 65 R N 1.257 121.844 120.500 0.145 0.000 2.501 65 R HA 0.229 4.569 4.340 0.001 0.000 0.319 65 R C 1.248 177.590 176.300 0.071 0.000 0.913 65 R CA 0.930 57.088 56.100 0.097 0.000 1.104 65 R CB -0.684 29.649 30.300 0.056 0.000 0.901 65 R HN 0.475 nan 8.270 nan 0.000 0.407 66 G N 3.978 112.821 108.800 0.072 0.000 2.155 66 G HA2 -0.341 3.619 3.960 0.001 0.000 0.257 66 G HA3 -0.341 3.619 3.960 0.001 0.000 0.257 66 G C 0.655 175.583 174.900 0.046 0.000 0.983 66 G CA 0.620 45.749 45.100 0.049 0.000 0.676 66 G HN 0.667 nan 8.290 nan 0.000 0.528 67 R N -0.506 120.039 120.500 0.074 0.000 2.535 67 R HA 0.570 4.911 4.340 0.001 0.000 0.323 67 R C 0.605 176.948 176.300 0.071 0.000 0.979 67 R CA 0.681 56.821 56.100 0.066 0.000 1.120 67 R CB 0.995 31.339 30.300 0.073 0.000 1.306 67 R HN 0.691 nan 8.270 nan 0.000 0.540 68 A N 1.135 123.996 122.820 0.068 0.000 2.486 68 A HA 0.618 4.939 4.320 0.001 0.000 0.300 68 A C -1.228 176.355 177.584 -0.002 0.000 1.048 68 A CA -0.580 51.462 52.037 0.010 0.000 0.696 68 A CB 1.760 20.762 19.000 0.003 0.000 1.278 68 A HN 0.095 nan 8.150 nan 0.000 0.405 69 E N 0.427 120.600 120.200 -0.043 0.000 2.366 69 E HA 0.386 4.737 4.350 0.001 0.000 0.278 69 E C -1.720 174.860 176.600 -0.034 0.000 0.923 69 E CA -0.947 55.443 56.400 -0.017 0.000 0.761 69 E CB 2.560 32.253 29.700 -0.012 0.000 1.231 69 E HN 0.512 nan 8.360 nan 0.000 0.443 70 L N 3.171 124.410 121.223 0.025 0.000 2.313 70 L HA 0.247 4.587 4.340 0.001 0.000 0.282 70 L C -0.298 176.587 176.870 0.024 0.000 1.092 70 L CA 0.346 55.221 54.840 0.058 0.000 0.831 70 L CB 0.518 42.660 42.059 0.139 0.000 1.159 70 L HN 0.623 nan 8.230 nan 0.000 0.442 71 M N 5.181 124.780 119.600 -0.002 0.000 2.869 71 M HA 0.387 4.868 4.480 0.001 0.000 0.353 71 M C 0.391 176.686 176.300 -0.010 0.000 1.224 71 M CA -0.133 55.158 55.300 -0.016 0.000 0.917 71 M CB -0.176 32.400 32.600 -0.040 0.000 1.322 71 M HN 0.685 nan 8.290 nan 0.000 0.516 72 G N 0.580 109.391 108.800 0.018 0.000 3.217 72 G HA2 0.526 4.486 3.960 0.001 0.000 0.213 72 G HA3 0.526 4.486 3.960 0.001 0.000 0.213 72 G C -0.863 174.043 174.900 0.010 0.000 1.294 72 G CA -0.324 44.787 45.100 0.018 0.000 0.987 72 G HN 0.325 nan 8.290 nan 0.000 0.584 73 N N -0.311 118.410 118.700 0.034 0.000 2.616 73 N HA 0.088 4.829 4.740 0.001 0.000 0.281 73 N C 1.105 176.698 175.510 0.139 0.000 1.145 73 N CA -0.500 52.565 53.050 0.024 0.000 0.919 73 N CB 1.646 40.031 38.487 -0.170 0.000 1.509 73 N HN 0.169 nan 8.380 nan 0.000 0.537 74 M N 0.965 120.684 119.600 0.200 0.000 2.149 74 M HA -0.109 4.372 4.480 0.001 0.000 0.261 74 M C 0.836 177.279 176.300 0.238 0.000 1.064 74 M CA 1.393 56.885 55.300 0.320 0.000 1.102 74 M CB -0.593 32.172 32.600 0.274 0.000 1.369 74 M HN 0.497 nan 8.290 nan 0.000 0.408 75 D N -0.885 119.630 120.400 0.190 0.000 2.219 75 D HA -0.124 4.516 4.640 0.001 0.000 0.205 75 D C 1.597 177.970 176.300 0.121 0.000 0.970 75 D CA 1.029 55.129 54.000 0.167 0.000 0.851 75 D CB -0.154 40.760 40.800 0.191 0.000 0.943 75 D HN 0.579 nan 8.370 nan 0.000 0.488 76 H N 0.336 119.369 119.070 -0.062 0.000 2.551 76 H HA 0.073 4.630 4.556 0.000 0.000 0.271 76 H C 0.298 175.479 175.328 -0.245 0.000 0.984 76 H CA 0.004 55.978 56.048 -0.123 0.000 1.164 76 H CB 0.654 30.369 29.762 -0.079 0.000 1.437 76 H HN -0.115 nan 8.280 nan 0.000 0.550 77 K N 0.084 120.322 120.400 -0.270 0.000 3.192 77 K HA -0.119 4.201 4.320 0.001 0.000 0.278 77 K C -0.725 175.568 176.600 -0.511 0.000 1.164 77 K CA 0.196 55.945 56.287 -0.897 0.000 0.816 77 K CB -2.306 29.688 32.500 -0.844 0.000 1.256 77 K HN 0.079 nan 8.250 nan 0.000 0.497 78 V N 1.030 120.898 119.914 -0.078 0.000 2.417 78 V HA 0.202 4.322 4.120 0.001 0.000 0.291 78 V C 1.270 177.440 176.094 0.126 0.000 1.024 78 V CA -0.470 61.844 62.300 0.024 0.000 0.861 78 V CB 1.591 33.421 31.823 0.011 0.000 0.985 78 V HN 0.431 nan 8.190 nan 0.000 0.436 79 c N 1.674 120.302 118.600 0.048 0.000 2.863 79 c HA 0.377 4.947 4.570 0.001 0.000 0.284 79 c C 0.631 174.746 174.090 0.043 0.000 1.426 79 c CA -1.388 54.846 56.329 -0.159 0.000 1.782 79 c CB -1.843 40.018 42.510 -1.082 0.000 2.554 79 c HN 0.772 nan 8.230 nan 0.000 0.566 80 N N 2.235 120.964 118.700 0.048 0.000 2.293 80 N HA 0.161 4.901 4.740 0.001 0.000 0.253 80 N C -0.714 174.758 175.510 -0.063 0.000 1.248 80 N CA 0.573 53.628 53.050 0.008 0.000 0.845 80 N CB 0.528 38.998 38.487 -0.028 0.000 1.073 80 N HN 0.553 nan 8.380 nan 0.000 0.464 81 L N 2.691 123.740 121.223 -0.290 0.000 2.341 81 L HA 0.517 4.857 4.340 0.001 0.000 0.278 81 L C -1.155 175.484 176.870 -0.384 0.000 1.005 81 L CA -0.856 53.660 54.840 -0.540 0.000 0.818 81 L CB 1.404 42.650 42.059 -1.354 0.000 1.259 81 L HN 0.418 nan 8.230 nan 0.000 0.418 82 L N 5.919 126.980 121.223 -0.269 0.000 2.296 82 L HA 0.608 4.949 4.340 0.001 0.000 0.286 82 L C -1.467 175.288 176.870 -0.191 0.000 1.023 82 L CA -0.113 54.611 54.840 -0.195 0.000 0.812 82 L CB 1.272 43.262 42.059 -0.115 0.000 1.223 82 L HN 0.604 nan 8.230 nan 0.000 0.421 83 L N 5.603 126.712 121.223 -0.189 0.000 2.313 83 L HA 0.558 4.899 4.340 0.001 0.000 0.283 83 L C -0.287 176.539 176.870 -0.075 0.000 1.013 83 L CA -0.649 54.109 54.840 -0.136 0.000 0.816 83 L CB 1.545 43.487 42.059 -0.196 0.000 1.236 83 L HN 0.613 nan 8.230 nan 0.000 0.419 84 K N 1.152 121.533 120.400 -0.031 0.000 2.221 84 K HA 0.306 4.627 4.320 0.001 0.000 0.243 84 K C -0.516 176.078 176.600 -0.009 0.000 0.968 84 K CA -0.948 55.325 56.287 -0.022 0.000 0.846 84 K CB 1.256 33.747 32.500 -0.015 0.000 1.141 84 K HN 0.494 nan 8.250 nan 0.000 0.434 85 D N 1.553 121.945 120.400 -0.013 0.000 2.697 85 D HA -0.185 4.455 4.640 0.001 0.000 0.235 85 D C -0.832 175.460 176.300 -0.012 0.000 1.167 85 D CA 0.357 54.349 54.000 -0.012 0.000 0.656 85 D CB -0.924 39.869 40.800 -0.012 0.000 1.025 85 D HN 0.409 nan 8.370 nan 0.000 0.419 86 L N 0.299 121.516 121.223 -0.010 0.000 2.543 86 L HA 0.035 4.376 4.340 0.001 0.000 0.285 86 L C 1.291 178.159 176.870 -0.004 0.000 1.236 86 L CA 0.800 55.639 54.840 -0.003 0.000 0.871 86 L CB 0.305 42.362 42.059 -0.004 0.000 1.121 86 L HN 0.104 nan 8.230 nan 0.000 0.501 87 K N 4.114 124.513 120.400 -0.002 0.000 2.385 87 K HA 0.340 4.660 4.320 0.001 0.000 0.248 87 K C -1.743 174.865 176.600 0.014 0.000 0.955 87 K CA -1.701 54.581 56.287 -0.007 0.000 0.816 87 K CB 2.018 34.497 32.500 -0.034 0.000 1.250 87 K HN 0.223 nan 8.250 nan 0.000 0.434 88 P HA -0.259 nan 4.420 nan 0.000 0.217 88 P C 0.638 177.972 177.300 0.057 0.000 1.148 88 P CA 1.531 64.654 63.100 0.038 0.000 0.828 88 P CB 0.232 31.950 31.700 0.030 0.000 0.783 89 E N -0.268 119.952 120.200 0.034 0.000 2.516 89 E HA -0.127 4.223 4.350 0.001 0.000 0.199 89 E C 0.639 177.270 176.600 0.052 0.000 1.069 89 E CA 0.645 57.073 56.400 0.047 0.000 0.876 89 E CB -0.827 28.877 29.700 0.006 0.000 0.843 89 E HN 0.238 nan 8.360 nan 0.000 0.530 90 D N 1.134 121.568 120.400 0.056 0.000 2.347 90 D HA 0.031 4.671 4.640 0.001 0.000 0.213 90 D C 0.036 176.525 176.300 0.315 0.000 0.985 90 D CA 0.220 54.278 54.000 0.097 0.000 0.879 90 D CB 0.199 41.075 40.800 0.127 0.000 0.919 90 D HN 0.002 nan 8.370 nan 0.000 0.526 91 S N 0.115 115.977 115.700 0.270 0.000 2.560 91 S HA 0.466 4.937 4.470 0.001 0.000 0.284 91 S C 0.792 175.648 174.600 0.426 0.000 1.327 91 S CA 0.285 58.670 58.200 0.309 0.000 1.055 91 S CB 1.312 64.625 63.200 0.188 0.000 0.868 91 S HN 0.434 nan 8.310 nan 0.000 0.506 92 G N 1.672 110.712 108.800 0.400 0.000 2.350 92 G HA2 0.280 4.241 3.960 0.001 0.000 0.282 92 G HA3 0.280 4.241 3.960 0.001 0.000 0.282 92 G C -1.265 173.776 174.900 0.234 0.000 1.314 92 G CA -0.921 44.323 45.100 0.240 0.000 0.915 92 G HN 0.638 nan 8.290 nan 0.000 0.499 93 T N 0.654 115.218 114.554 0.017 0.000 2.829 93 T HA 0.643 4.993 4.350 0.001 0.000 0.282 93 T C -1.255 173.483 174.700 0.063 0.000 0.990 93 T CA 0.082 62.260 62.100 0.130 0.000 1.028 93 T CB 1.019 69.933 68.868 0.078 0.000 0.951 93 T HN 0.384 nan 8.240 nan 0.000 0.460 94 Y N 2.187 122.655 120.300 0.280 0.000 2.352 94 Y HA 0.509 5.059 4.550 0.000 0.000 0.339 94 Y C 0.360 176.563 175.900 0.505 0.000 0.992 94 Y CA -1.099 57.253 58.100 0.420 0.000 1.100 94 Y CB 1.382 40.065 38.460 0.371 0.000 1.192 94 Y HN 0.578 nan 8.280 nan 0.000 0.458 95 N N 2.033 121.081 118.700 0.579 0.000 2.258 95 N HA 0.391 5.131 4.740 0.001 0.000 0.299 95 N C -1.718 173.842 175.510 0.083 0.000 1.047 95 N CA -0.655 52.573 53.050 0.297 0.000 0.814 95 N CB 1.605 40.141 38.487 0.080 0.000 1.413 95 N HN 0.398 nan 8.380 nan 0.000 0.478 96 F N 1.780 121.409 119.950 -0.535 0.000 2.399 96 F HA 0.574 5.101 4.527 0.000 0.000 0.334 96 F C 0.059 175.641 175.800 -0.363 0.000 1.097 96 F CA -0.692 56.744 58.000 -0.941 0.000 1.076 96 F CB 0.891 39.113 39.000 -1.296 0.000 1.162 96 F HN 0.321 nan 8.300 nan 0.000 0.495 97 R N 6.281 126.073 120.500 -1.180 0.000 2.604 97 R HA 0.538 4.878 4.340 0.001 0.000 0.281 97 R C -2.100 173.546 176.300 -1.090 0.000 1.020 97 R CA -0.601 55.008 56.100 -0.818 0.000 0.899 97 R CB 1.451 31.546 30.300 -0.342 0.000 1.205 97 R HN 0.655 nan 8.270 nan 0.000 0.450 98 F N 0.137 119.612 119.950 -0.792 0.000 2.576 98 F HA 0.622 5.149 4.527 0.000 0.000 0.313 98 F C -1.191 174.461 175.800 -0.247 0.000 1.078 98 F CA -0.976 56.653 58.000 -0.619 0.000 0.921 98 F CB 1.899 40.481 39.000 -0.697 0.000 1.232 98 F HN 0.404 nan 8.300 nan 0.000 0.459 99 E N 3.617 123.773 120.200 -0.074 0.000 2.218 99 E HA 0.536 4.887 4.350 0.001 0.000 0.263 99 E C -0.809 175.819 176.600 0.047 0.000 0.879 99 E CA -0.594 55.775 56.400 -0.052 0.000 0.762 99 E CB 2.749 32.404 29.700 -0.075 0.000 1.166 99 E HN 0.590 nan 8.360 nan 0.000 0.415 104 N N 2.940 121.651 118.700 0.020 0.000 2.549 104 N HA 0.439 5.180 4.740 0.001 0.000 0.267 104 N C 0.031 175.554 175.510 0.023 0.000 1.182 104 N CA 0.512 53.615 53.050 0.089 0.000 1.019 104 N CB 0.808 39.497 38.487 0.337 0.000 1.380 104 N HN 0.702 nan 8.380 nan 0.000 0.505 105 R N 1.113 121.481 120.500 -0.219 0.000 2.867 105 R HA 0.664 5.004 4.340 0.001 0.000 0.268 105 R C -1.655 174.404 176.300 -0.400 0.000 1.014 105 R CA -0.920 55.020 56.100 -0.267 0.000 0.946 105 R CB 2.203 32.369 30.300 -0.224 0.000 1.208 105 R HN 0.586 nan 8.270 nan 0.000 0.477 106 W N 2.448 123.280 121.300 -0.780 0.000 3.624 106 W HA 0.573 5.233 4.660 0.000 0.000 0.312 106 W C -2.475 173.680 176.519 -0.606 0.000 1.203 106 W CA -0.921 55.986 57.345 -0.729 0.000 1.225 106 W CB 1.683 30.699 29.460 -0.740 0.000 1.321 106 W HN 0.714 nan 8.180 nan 0.000 0.506 107 L N 5.704 126.389 121.223 -0.896 0.000 2.341 107 L HA 0.416 4.757 4.340 0.001 0.000 0.278 107 L C -0.620 175.857 176.870 -0.656 0.000 1.005 107 L CA 0.073 54.521 54.840 -0.653 0.000 0.818 107 L CB 1.402 43.085 42.059 -0.627 0.000 1.259 107 L HN 0.362 nan 8.230 nan 0.000 0.418 108 D N 2.906 123.153 120.400 -0.255 0.000 2.325 108 D HA 0.173 4.813 4.640 0.001 0.000 0.251 108 D C 1.004 177.204 176.300 -0.167 0.000 1.196 108 D CA 0.054 54.024 54.000 -0.050 0.000 0.866 108 D CB 1.364 42.265 40.800 0.167 0.000 1.101 108 D HN 0.434 nan 8.370 nan 0.000 0.476 109 V N 1.732 121.541 119.914 -0.176 0.000 3.306 109 V HA 0.056 4.176 4.120 0.001 0.000 0.264 109 V C 1.717 177.778 176.094 -0.055 0.000 1.149 109 V CA 0.735 62.930 62.300 -0.175 0.000 1.143 109 V CB -0.393 31.321 31.823 -0.181 0.000 0.767 109 V HN 0.193 nan 8.190 nan 0.000 0.476 110 K N 1.764 122.175 120.400 0.020 0.000 1.995 110 K HA 0.449 4.769 4.320 0.001 0.000 0.207 110 K C 1.337 177.993 176.600 0.094 0.000 1.041 110 K CA 1.282 57.608 56.287 0.065 0.000 0.942 110 K CB -1.030 31.532 32.500 0.103 0.000 0.731 110 K HN 0.886 nan 8.250 nan 0.000 0.439 111 G N -0.712 108.171 108.800 0.139 0.000 2.855 111 G HA2 -0.210 3.750 3.960 0.001 0.000 0.352 111 G HA3 -0.210 3.750 3.960 0.001 0.000 0.352 111 G C -0.639 174.405 174.900 0.241 0.000 1.415 111 G CA -0.268 44.962 45.100 0.216 0.000 0.871 111 G HN 0.194 nan 8.290 nan 0.000 0.543 112 T N 1.101 115.847 114.554 0.320 0.000 2.812 112 T HA 0.644 4.994 4.350 0.001 0.000 0.282 112 T C 0.138 175.008 174.700 0.283 0.000 0.990 112 T CA 0.065 62.325 62.100 0.266 0.000 0.960 112 T CB 1.578 70.600 68.868 0.258 0.000 0.948 112 T HN 0.769 nan 8.240 nan 0.000 0.438 113 T N 3.176 117.854 114.554 0.207 0.000 2.771 113 T HA 0.487 4.837 4.350 0.001 0.000 0.291 113 T C 0.032 174.848 174.700 0.193 0.000 0.954 113 T CA -0.432 61.794 62.100 0.210 0.000 1.045 113 T CB 0.752 69.706 68.868 0.143 0.000 0.917 113 T HN 0.295 nan 8.240 nan 0.000 0.484 114 V N 3.909 123.977 119.914 0.256 0.000 2.483 114 V HA 0.518 4.638 4.120 0.001 0.000 0.295 114 V C 0.262 176.462 176.094 0.176 0.000 1.035 114 V CA -0.626 61.785 62.300 0.185 0.000 0.896 114 V CB 1.966 33.901 31.823 0.186 0.000 0.986 114 V HN 0.942 nan 8.190 nan 0.000 0.447 115 T N 4.058 118.679 114.554 0.112 0.000 2.840 115 T HA 0.495 4.845 4.350 0.001 0.000 0.287 115 T C -0.526 174.217 174.700 0.072 0.000 0.991 115 T CA -0.338 61.820 62.100 0.097 0.000 0.964 115 T CB 1.476 70.388 68.868 0.075 0.000 0.954 115 T HN 0.327 nan 8.240 nan 0.000 0.438 116 V N 3.524 123.483 119.914 0.075 0.000 2.370 116 V HA 0.563 4.683 4.120 0.001 0.000 0.279 116 V C 0.660 176.779 176.094 0.042 0.000 1.029 116 V CA -0.534 61.797 62.300 0.051 0.000 0.870 116 V CB 1.509 33.364 31.823 0.054 0.000 0.984 116 V HN 0.920 nan 8.190 nan 0.000 0.451 117 T N 3.294 117.866 114.554 0.030 0.000 2.948 117 T HA 0.701 5.051 4.350 0.001 0.000 0.285 117 T C -0.301 174.410 174.700 0.018 0.000 1.019 117 T CA -0.079 62.036 62.100 0.025 0.000 1.013 117 T CB 1.890 70.771 68.868 0.022 0.000 1.117 117 T HN 0.870 nan 8.240 nan 0.000 0.533 118 T N 0.912 115.475 114.554 0.016 0.000 2.762 118 T HA 0.458 4.808 4.350 0.001 0.000 0.301 118 T C -1.338 173.368 174.700 0.010 0.000 1.299 118 T CA -0.696 61.411 62.100 0.011 0.000 1.005 118 T CB 1.296 70.170 68.868 0.011 0.000 1.377 118 T HN 0.643 nan 8.240 nan 0.000 0.504 119 D N 0.000 120.404 120.400 0.007 0.000 6.856 119 D HA 0.000 4.640 4.640 0.001 0.000 0.175 119 D CA 0.000 54.004 54.000 0.007 0.000 0.868 119 D CB 0.000 40.803 40.800 0.005 0.000 0.688 119 D HN 0.000 nan 8.370 nan 0.000 0.683