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 1u6l_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLQIVPYLIF NGNCREAFSC YHQHLGGTLE AXLPFGDSPE XXXXPADWKD DATA SEQUENCE KIXHARLVVG SFALXASDNH PAYPYEGIKG CSISLNVDSK AEAERLFNAL DATA SEQUENCE AEGGSVQXPL GPTFWAASFG XFTDRFGVAW XVNCEQD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.595 174.600 -0.008 0.000 1.055 2 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 2 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 3 L N 1.827 123.049 121.223 -0.002 0.000 3.260 3 L HA -0.182 4.159 4.340 0.002 0.000 0.527 3 L C -1.183 175.690 176.870 0.005 0.000 1.002 3 L CA 0.471 55.313 54.840 0.004 0.000 1.246 3 L CB -0.085 41.978 42.059 0.007 0.000 1.077 3 L HN 0.574 nan 8.230 nan 0.000 0.594 4 Q N 5.486 125.293 119.800 0.013 0.000 2.322 4 Q HA 0.489 4.830 4.340 0.002 0.000 0.265 4 Q C -0.498 175.528 176.000 0.043 0.000 0.985 4 Q CA -0.808 55.005 55.803 0.016 0.000 0.849 4 Q CB 2.421 31.169 28.738 0.017 0.000 1.274 4 Q HN 0.470 nan 8.270 nan 0.000 0.449 5 I N 2.206 122.812 120.570 0.061 0.000 2.365 5 I HA 0.252 4.424 4.170 0.002 0.000 0.291 5 I C -0.510 175.675 176.117 0.113 0.000 1.004 5 I CA -0.380 60.969 61.300 0.081 0.000 1.311 5 I CB 1.520 39.572 38.000 0.086 0.000 1.401 5 I HN 0.249 nan 8.210 nan 0.000 0.491 6 V N 7.380 127.363 119.914 0.116 0.000 2.610 6 V HA 0.377 4.498 4.120 0.002 0.000 0.298 6 V C -2.261 173.920 176.094 0.146 0.000 1.067 6 V CA -1.233 61.153 62.300 0.143 0.000 0.894 6 V CB 1.644 33.560 31.823 0.155 0.000 1.015 6 V HN 0.641 nan 8.190 nan 0.000 0.432 7 P HA 0.256 nan 4.420 nan 0.000 0.276 7 P C -1.375 176.020 177.300 0.159 0.000 1.235 7 P CA -0.101 63.061 63.100 0.104 0.000 0.772 7 P CB 0.653 32.371 31.700 0.031 0.000 0.871 8 Y N 3.308 123.638 120.300 0.051 0.000 2.402 8 Y HA 0.337 4.888 4.550 0.002 0.000 0.332 8 Y C -0.064 175.852 175.900 0.028 0.000 0.960 8 Y CA -0.739 57.404 58.100 0.071 0.000 1.228 8 Y CB 0.720 39.212 38.460 0.054 0.000 1.120 8 Y HN 0.235 nan 8.280 nan 0.000 0.491 9 L N 7.093 128.331 121.223 0.026 0.000 2.371 9 L HA 0.390 4.731 4.340 0.002 0.000 0.272 9 L C -0.520 176.342 176.870 -0.013 0.000 1.124 9 L CA -0.381 54.432 54.840 -0.046 0.000 0.816 9 L CB 1.053 43.074 42.059 -0.064 0.000 1.129 9 L HN 0.577 nan 8.230 nan 0.000 0.448 10 I N 2.490 123.036 120.570 -0.041 0.000 2.378 10 I HA 0.367 4.538 4.170 0.002 0.000 0.291 10 I C -0.552 175.587 176.117 0.037 0.000 0.992 10 I CA -0.170 61.190 61.300 0.101 0.000 1.154 10 I CB 1.346 39.462 38.000 0.193 0.000 1.315 10 I HN 0.316 nan 8.210 nan 0.000 0.448 11 F N 3.522 123.564 119.950 0.153 0.000 2.541 11 F HA 0.361 4.890 4.527 0.002 0.000 0.331 11 F C 0.799 176.519 175.800 -0.134 0.000 1.057 11 F CA -0.668 57.382 58.000 0.083 0.000 0.975 11 F CB 1.330 40.343 39.000 0.020 0.000 1.246 11 F HN 0.391 nan 8.300 nan 0.000 0.484 12 N N 0.495 119.118 118.700 -0.129 0.000 3.228 12 N HA 0.317 5.058 4.740 0.002 0.000 0.289 12 N C 0.453 175.890 175.510 -0.121 0.000 1.419 12 N CA 0.627 53.404 53.050 -0.454 0.000 1.088 12 N CB 0.085 37.968 38.487 -1.007 0.000 1.357 12 N HN 0.944 nan 8.380 nan 0.000 0.504 13 G N 2.021 110.815 108.800 -0.009 0.000 2.232 13 G HA2 -0.268 3.693 3.960 0.002 0.000 0.226 13 G HA3 -0.268 3.693 3.960 0.002 0.000 0.226 13 G C 0.300 175.201 174.900 0.002 0.000 0.996 13 G CA 0.104 45.208 45.100 0.008 0.000 0.626 13 G HN 0.639 nan 8.290 nan 0.000 0.509 14 N N 0.774 119.484 118.700 0.015 0.000 2.453 14 N HA 0.260 5.001 4.740 0.002 0.000 0.270 14 N C 1.377 176.654 175.510 -0.389 0.000 1.195 14 N CA 0.545 53.551 53.050 -0.072 0.000 0.902 14 N CB -0.403 38.129 38.487 0.075 0.000 1.186 14 N HN 0.503 nan 8.380 nan 0.000 0.510 15 C N 0.417 119.478 119.300 -0.398 0.000 2.466 15 C HA 0.098 4.559 4.460 0.002 0.000 0.278 15 C C 2.627 177.221 174.990 -0.660 0.000 1.288 15 C CA 0.687 59.245 59.018 -0.767 0.000 1.722 15 C CB -0.742 26.778 27.740 -0.366 0.000 2.017 15 C HN 0.612 nan 8.230 nan 0.000 0.488 16 R N 0.612 120.876 120.500 -0.394 0.000 2.122 16 R HA -0.217 4.124 4.340 0.002 0.000 0.236 16 R C 2.416 178.512 176.300 -0.340 0.000 1.129 16 R CA 2.415 58.335 56.100 -0.299 0.000 0.925 16 R CB -0.775 29.414 30.300 -0.184 0.000 0.850 16 R HN 0.695 nan 8.270 nan 0.000 0.431 17 E N -0.638 119.359 120.200 -0.338 0.000 2.097 17 E HA -0.242 4.109 4.350 0.002 0.000 0.196 17 E C 1.782 177.951 176.600 -0.718 0.000 1.000 17 E CA 1.438 57.645 56.400 -0.321 0.000 0.804 17 E CB -0.086 29.557 29.700 -0.095 0.000 0.740 17 E HN 0.499 nan 8.360 nan 0.000 0.454 18 A N 0.537 122.586 122.820 -1.285 0.000 1.832 18 A HA -0.165 4.156 4.320 0.002 0.000 0.214 18 A C 1.925 178.672 177.584 -1.394 0.000 1.200 18 A CA 1.235 52.028 52.037 -2.074 0.000 0.610 18 A CB -0.976 16.789 19.000 -2.059 0.000 0.842 18 A HN 0.302 nan 8.150 nan 0.000 0.444 19 F N 1.287 120.645 119.950 -0.987 0.000 2.202 19 F HA -0.162 4.366 4.527 0.002 0.000 0.301 19 F C 2.815 178.456 175.800 -0.265 0.000 1.082 19 F CA 1.123 58.877 58.000 -0.411 0.000 1.313 19 F CB -0.697 38.167 39.000 -0.227 0.000 1.024 19 F HN 0.159 nan 8.300 nan 0.000 0.495 20 S N -0.608 114.996 115.700 -0.160 0.000 2.378 20 S HA -0.318 4.153 4.470 0.002 0.000 0.221 20 S C 2.414 176.937 174.600 -0.127 0.000 1.037 20 S CA 1.556 59.698 58.200 -0.097 0.000 1.069 20 S CB -1.253 61.876 63.200 -0.118 0.000 1.006 20 S HN 0.667 nan 8.310 nan 0.000 0.423 21 C N 1.526 120.682 119.300 -0.240 0.000 2.385 21 C HA -0.204 4.257 4.460 0.002 0.000 0.275 21 C C 2.413 177.377 174.990 -0.043 0.000 1.199 21 C CA 1.169 60.097 59.018 -0.149 0.000 1.782 21 C CB -1.850 25.912 27.740 0.038 0.000 2.068 21 C HN 0.585 nan 8.230 nan 0.000 0.471 22 Y N 0.533 120.790 120.300 -0.073 0.000 2.114 22 Y HA -0.092 4.459 4.550 0.002 0.000 0.284 22 Y C 2.605 178.440 175.900 -0.109 0.000 1.143 22 Y CA 2.019 60.053 58.100 -0.109 0.000 1.135 22 Y CB -1.871 36.446 38.460 -0.239 0.000 0.980 22 Y HN 0.588 nan 8.280 nan 0.000 0.499 23 H N 0.342 119.392 119.070 -0.033 0.000 2.321 23 H HA -0.204 4.353 4.556 0.002 0.000 0.295 23 H C 2.275 177.542 175.328 -0.101 0.000 1.102 23 H CA 2.434 58.437 56.048 -0.074 0.000 1.266 23 H CB -0.335 29.383 29.762 -0.073 0.000 1.363 23 H HN 0.438 nan 8.280 nan 0.000 0.492 24 Q N -1.131 118.509 119.800 -0.267 0.000 1.967 24 Q HA -0.182 4.159 4.340 0.002 0.000 0.202 24 Q C 2.185 177.982 176.000 -0.338 0.000 0.985 24 Q CA 1.676 57.218 55.803 -0.435 0.000 0.839 24 Q CB -0.059 28.346 28.738 -0.554 0.000 0.906 24 Q HN 0.666 nan 8.270 nan 0.000 0.423 25 H N -0.437 118.596 119.070 -0.062 0.000 2.357 25 H HA -0.081 4.476 4.556 0.002 0.000 0.301 25 H C 1.954 177.231 175.328 -0.084 0.000 1.082 25 H CA 1.070 57.076 56.048 -0.069 0.000 1.342 25 H CB 0.001 29.728 29.762 -0.058 0.000 1.389 25 H HN 0.203 nan 8.280 nan 0.000 0.511 26 L N -0.147 121.085 121.223 0.015 0.000 2.492 26 L HA 0.124 4.466 4.340 0.002 0.000 0.223 26 L C 1.671 178.528 176.870 -0.021 0.000 1.132 26 L CA 0.907 55.733 54.840 -0.024 0.000 0.850 26 L CB -0.388 41.637 42.059 -0.056 0.000 0.966 26 L HN 0.461 nan 8.230 nan 0.000 0.454 27 G N -0.507 108.257 108.800 -0.061 0.000 2.550 27 G HA2 -0.004 3.957 3.960 0.002 0.000 0.277 27 G HA3 -0.004 3.957 3.960 0.002 0.000 0.277 27 G C 0.707 175.619 174.900 0.020 0.000 1.190 27 G CA -0.137 44.916 45.100 -0.079 0.000 0.971 27 G HN 0.987 nan 8.290 nan 0.000 0.559 28 G N -2.410 106.421 108.800 0.051 0.000 2.682 28 G HA2 0.227 4.188 3.960 0.002 0.000 0.256 28 G HA3 0.227 4.188 3.960 0.002 0.000 0.256 28 G C 0.135 175.160 174.900 0.209 0.000 1.333 28 G CA 0.892 46.056 45.100 0.106 0.000 0.904 28 G HN 2.026 nan 8.290 nan 0.000 0.569 29 T N 0.399 115.033 114.554 0.133 0.000 2.771 29 T HA 0.513 4.864 4.350 0.002 0.000 0.281 29 T C 0.353 175.025 174.700 -0.046 0.000 0.982 29 T CA -0.305 61.837 62.100 0.070 0.000 0.978 29 T CB 1.428 70.321 68.868 0.042 0.000 0.930 29 T HN 0.675 nan 8.240 nan 0.000 0.447 30 L N 4.941 126.023 121.223 -0.235 0.000 2.328 30 L HA 0.312 4.653 4.340 0.002 0.000 0.280 30 L C 0.418 177.216 176.870 -0.120 0.000 1.111 30 L CA -0.312 54.386 54.840 -0.237 0.000 0.909 30 L CB -0.085 41.660 42.059 -0.523 0.000 1.277 30 L HN 0.652 nan 8.230 nan 0.000 0.433 31 E N 3.911 124.084 120.200 -0.045 0.000 2.345 31 E HA 0.646 4.998 4.350 0.002 0.000 0.259 31 E C 0.579 177.161 176.600 -0.030 0.000 1.117 31 E CA -0.225 56.162 56.400 -0.022 0.000 0.913 31 E CB 0.826 30.534 29.700 0.013 0.000 1.057 31 E HN 0.765 nan 8.360 nan 0.000 0.432 35 P HA 0.348 nan 4.420 nan 0.000 0.278 35 P C 0.716 177.892 177.300 -0.208 0.000 1.266 35 P CA -0.194 62.800 63.100 -0.176 0.000 0.807 35 P CB 0.631 32.299 31.700 -0.055 0.000 1.094 36 F N 0.258 120.201 119.950 -0.012 0.000 2.134 36 F HA -0.084 4.444 4.527 0.002 0.000 0.299 36 F C 2.731 178.520 175.800 -0.017 0.000 1.097 36 F CA 2.134 60.125 58.000 -0.016 0.000 1.264 36 F CB -1.521 37.456 39.000 -0.038 0.000 1.001 36 F HN 0.396 nan 8.300 nan 0.000 0.479 37 G N 0.049 108.947 108.800 0.163 0.000 2.505 37 G HA2 -0.280 3.682 3.960 0.002 0.000 0.220 37 G HA3 -0.280 3.682 3.960 0.002 0.000 0.220 37 G C 0.914 175.844 174.900 0.049 0.000 1.145 37 G CA 1.555 46.706 45.100 0.085 0.000 0.761 37 G HN 0.314 nan 8.290 nan 0.000 0.571 38 D N 0.212 120.627 120.400 0.025 0.000 2.328 38 D HA 0.141 4.782 4.640 0.002 0.000 0.221 38 D C 1.550 177.854 176.300 0.006 0.000 1.072 38 D CA 0.331 54.337 54.000 0.009 0.000 0.850 38 D CB 0.162 40.958 40.800 -0.005 0.000 0.922 38 D HN 0.394 nan 8.370 nan 0.000 0.516 39 S N 1.372 117.083 115.700 0.018 0.000 2.576 39 S HA 0.204 4.675 4.470 0.002 0.000 0.272 39 S C -1.677 172.942 174.600 0.031 0.000 1.352 39 S CA -0.834 57.378 58.200 0.020 0.000 1.021 39 S CB 1.027 64.263 63.200 0.061 0.000 0.887 39 S HN -0.074 nan 8.310 nan 0.000 0.542 40 P HA 0.286 nan 4.420 nan 0.000 0.236 40 P C -0.505 176.818 177.300 0.038 0.000 1.709 40 P CA -0.041 63.075 63.100 0.026 0.000 0.942 40 P CB -0.722 30.988 31.700 0.016 0.000 1.615 47 A N -0.333 122.416 122.820 -0.119 0.000 2.303 47 A HA 0.243 4.564 4.320 0.002 0.000 0.286 47 A C 0.580 178.088 177.584 -0.127 0.000 1.429 47 A CA 1.549 53.509 52.037 -0.128 0.000 0.738 47 A CB -2.344 16.555 19.000 -0.169 0.000 1.149 47 A HN 1.231 nan 8.150 nan 0.000 0.364 48 D N -1.053 119.300 120.400 -0.078 0.000 2.325 48 D HA 0.427 5.068 4.640 0.002 0.000 0.237 48 D C 1.994 178.262 176.300 -0.053 0.000 1.328 48 D CA 2.503 56.471 54.000 -0.054 0.000 0.918 48 D CB -0.155 40.626 40.800 -0.032 0.000 1.156 48 D HN 2.449 nan 8.370 nan 0.000 0.485 49 W N -1.446 119.834 121.300 -0.034 0.000 2.323 49 W HA -0.228 4.433 4.660 0.002 0.000 0.261 49 W C 0.793 177.291 176.519 -0.034 0.000 1.029 49 W CA 1.424 58.752 57.345 -0.028 0.000 0.499 49 W CB -2.407 27.037 29.460 -0.027 0.000 2.045 49 W HN 1.267 nan 8.180 nan 0.000 1.374 50 K N 1.293 121.662 120.400 -0.051 0.000 2.752 50 K HA 0.475 4.796 4.320 0.002 0.000 0.199 50 K C -0.570 176.031 176.600 0.002 0.000 1.069 50 K CA -0.034 56.220 56.287 -0.054 0.000 1.033 50 K CB 0.199 32.618 32.500 -0.135 0.000 1.229 50 K HN 0.108 nan 8.250 nan 0.000 0.572 51 D N 4.161 124.597 120.400 0.059 0.000 2.638 51 D HA 0.149 4.790 4.640 0.002 0.000 0.245 51 D C -0.257 176.127 176.300 0.140 0.000 1.176 51 D CA -0.109 53.972 54.000 0.134 0.000 0.996 51 D CB 0.720 41.568 40.800 0.081 0.000 1.012 51 D HN 0.389 nan 8.370 nan 0.000 0.515 52 K N 0.297 120.855 120.400 0.262 0.000 2.642 52 K HA 0.460 4.781 4.320 0.002 0.000 0.273 52 K C 0.789 177.481 176.600 0.154 0.000 1.029 52 K CA -0.864 55.549 56.287 0.210 0.000 1.071 52 K CB 1.277 33.939 32.500 0.270 0.000 1.451 52 K HN -0.000 nan 8.250 nan 0.000 0.559 56 A N 5.268 127.533 122.820 -0.924 0.000 2.422 56 A HA 0.665 4.986 4.320 0.002 0.000 0.302 56 A C -0.959 176.257 177.584 -0.612 0.000 1.041 56 A CA -0.842 50.752 52.037 -0.738 0.000 0.708 56 A CB 1.682 20.240 19.000 -0.737 0.000 1.257 56 A HN 0.716 nan 8.150 nan 0.000 0.414 57 R N 1.799 122.168 120.500 -0.218 0.000 2.538 57 R HA 0.695 5.036 4.340 0.002 0.000 0.292 57 R C -2.312 174.084 176.300 0.159 0.000 1.008 57 R CA -0.679 55.440 56.100 0.032 0.000 0.896 57 R CB 1.407 31.717 30.300 0.017 0.000 1.187 57 R HN 0.594 nan 8.270 nan 0.000 0.440 58 L N 3.713 125.075 121.223 0.232 0.000 2.298 58 L HA 0.478 4.819 4.340 0.002 0.000 0.284 58 L C -1.438 175.456 176.870 0.041 0.000 1.013 58 L CA -0.667 54.200 54.840 0.045 0.000 0.824 58 L CB 2.003 43.941 42.059 -0.203 0.000 1.221 58 L HN 0.561 nan 8.230 nan 0.000 0.418 59 V N 6.036 125.977 119.914 0.045 0.000 2.409 59 V HA 0.531 4.652 4.120 0.002 0.000 0.291 59 V C -0.607 175.530 176.094 0.072 0.000 1.020 59 V CA -0.602 61.736 62.300 0.064 0.000 0.848 59 V CB 1.862 33.716 31.823 0.052 0.000 0.990 59 V HN 0.491 nan 8.190 nan 0.000 0.430 60 V N 4.992 124.966 119.914 0.100 0.000 2.349 60 V HA 0.793 4.914 4.120 0.002 0.000 0.284 60 V C 0.949 177.129 176.094 0.144 0.000 1.014 60 V CA 0.465 62.831 62.300 0.110 0.000 0.826 60 V CB 0.445 32.333 31.823 0.110 0.000 1.009 60 V HN 1.186 nan 8.190 nan 0.000 0.431 61 G N 5.269 114.127 108.800 0.096 0.000 2.596 61 G HA2 -0.333 3.628 3.960 0.002 0.000 0.304 61 G HA3 -0.333 3.628 3.960 0.002 0.000 0.304 61 G C 1.037 175.944 174.900 0.013 0.000 1.189 61 G CA 0.930 46.076 45.100 0.076 0.000 0.986 61 G HN 1.544 nan 8.290 nan 0.000 0.548 62 S N -0.112 115.539 115.700 -0.082 0.000 2.540 62 S HA 0.597 5.069 4.470 0.002 0.000 0.218 62 S C 0.575 174.871 174.600 -0.506 0.000 0.977 62 S CA 0.160 58.188 58.200 -0.288 0.000 0.918 62 S CB 0.057 63.025 63.200 -0.388 0.000 0.806 62 S HN 0.506 nan 8.310 nan 0.000 0.496 63 F N 1.729 121.698 119.950 0.030 0.000 2.450 63 F HA 0.814 5.342 4.527 0.002 0.000 0.328 63 F C 0.624 176.445 175.800 0.035 0.000 1.068 63 F CA -0.501 57.520 58.000 0.034 0.000 1.007 63 F CB 1.481 40.501 39.000 0.034 0.000 1.251 63 F HN 0.245 nan 8.300 nan 0.000 0.492 64 A N 1.152 124.129 122.820 0.262 0.000 2.602 64 A HA 0.877 5.198 4.320 0.002 0.000 0.290 64 A C -1.701 175.974 177.584 0.151 0.000 1.114 64 A CA -0.616 51.520 52.037 0.165 0.000 0.683 64 A CB 1.440 20.518 19.000 0.130 0.000 1.281 64 A HN 0.700 nan 8.150 nan 0.000 0.416 68 S N -0.233 115.407 115.700 -0.101 0.000 2.587 68 S HA 0.663 5.134 4.470 0.002 0.000 0.269 68 S C -1.788 172.922 174.600 0.183 0.000 1.154 68 S CA -0.946 57.279 58.200 0.042 0.000 0.824 68 S CB 1.354 64.688 63.200 0.223 0.000 1.118 68 S HN 0.689 nan 8.310 nan 0.000 0.462 69 D N 2.252 122.768 120.400 0.194 0.000 2.341 69 D HA 0.168 4.809 4.640 0.002 0.000 0.245 69 D C 0.132 176.612 176.300 0.300 0.000 1.106 69 D CA -0.110 54.034 54.000 0.241 0.000 0.905 69 D CB 0.597 41.519 40.800 0.202 0.000 1.202 69 D HN 0.646 nan 8.370 nan 0.000 0.426 70 N N 1.294 120.115 118.700 0.201 0.000 2.415 70 N HA -0.072 4.669 4.740 0.002 0.000 0.248 70 N C -0.254 175.402 175.510 0.243 0.000 1.271 70 N CA 0.145 53.325 53.050 0.216 0.000 0.913 70 N CB 0.486 39.106 38.487 0.221 0.000 1.129 70 N HN 0.387 nan 8.380 nan 0.000 0.444 71 H N 0.210 119.296 119.070 0.026 0.000 2.871 71 H HA 0.038 4.595 4.556 0.002 0.000 0.355 71 H C -1.303 174.052 175.328 0.045 0.000 1.092 71 H CA -1.297 54.737 56.048 -0.023 0.000 1.420 71 H CB 1.019 30.755 29.762 -0.042 0.000 1.400 71 H HN 0.566 nan 8.280 nan 0.000 0.604 72 P HA -0.038 nan 4.420 nan 0.000 0.227 72 P C 1.158 178.537 177.300 0.131 0.000 1.161 72 P CA 0.911 64.052 63.100 0.068 0.000 0.788 72 P CB 0.203 31.888 31.700 -0.025 0.000 0.822 73 A N -0.575 122.355 122.820 0.184 0.000 1.849 73 A HA -0.201 4.120 4.320 0.002 0.000 0.217 73 A C 0.624 178.302 177.584 0.157 0.000 1.202 73 A CA 1.264 53.389 52.037 0.147 0.000 0.629 73 A CB -2.040 17.047 19.000 0.145 0.000 0.834 73 A HN 0.102 nan 8.150 nan 0.000 0.447 74 Y N 0.722 121.068 120.300 0.077 0.000 2.511 74 Y HA 0.311 4.862 4.550 0.002 0.000 0.332 74 Y C -2.004 173.948 175.900 0.088 0.000 1.177 74 Y CA -2.291 55.851 58.100 0.070 0.000 1.422 74 Y CB -0.416 38.084 38.460 0.067 0.000 1.271 74 Y HN 0.210 nan 8.280 nan 0.000 0.550 75 P HA 0.037 nan 4.420 nan 0.000 0.272 75 P C -1.404 176.027 177.300 0.219 0.000 1.223 75 P CA -0.196 63.002 63.100 0.164 0.000 0.784 75 P CB 0.425 32.178 31.700 0.088 0.000 0.923 76 Y N -0.162 120.183 120.300 0.075 0.000 2.328 76 Y HA 0.507 5.058 4.550 0.002 0.000 0.333 76 Y C -0.095 175.833 175.900 0.047 0.000 0.958 76 Y CA -0.572 57.568 58.100 0.066 0.000 1.167 76 Y CB 0.347 38.849 38.460 0.071 0.000 1.151 76 Y HN 0.414 nan 8.280 nan 0.000 0.470 77 E N 3.682 123.691 120.200 -0.318 0.000 2.191 77 E HA 0.610 4.961 4.350 0.002 0.000 0.278 77 E C 0.553 176.744 176.600 -0.682 0.000 0.972 77 E CA -0.426 55.781 56.400 -0.323 0.000 0.804 77 E CB 1.004 30.601 29.700 -0.173 0.000 1.110 77 E HN 1.096 nan 8.360 nan 0.000 0.394 78 G N 0.270 108.755 108.800 -0.524 0.000 2.413 78 G HA2 0.324 4.286 3.960 0.002 0.000 0.300 78 G HA3 0.324 4.286 3.960 0.002 0.000 0.300 78 G C 0.072 174.754 174.900 -0.363 0.000 1.370 78 G CA -0.018 44.787 45.100 -0.491 0.000 1.110 78 G HN 0.635 nan 8.290 nan 0.000 0.596 79 I N -0.029 120.426 120.570 -0.192 0.000 2.304 79 I HA 0.337 4.509 4.170 0.002 0.000 0.291 79 I C 0.765 176.805 176.117 -0.129 0.000 1.018 79 I CA 0.032 61.232 61.300 -0.167 0.000 1.260 79 I CB 1.898 39.795 38.000 -0.172 0.000 1.390 79 I HN 0.549 nan 8.210 nan 0.000 0.475 80 K N 3.579 123.908 120.400 -0.118 0.000 2.469 80 K HA 0.283 4.605 4.320 0.002 0.000 0.228 80 K C 1.524 178.076 176.600 -0.079 0.000 1.266 80 K CA 0.152 56.386 56.287 -0.089 0.000 0.775 80 K CB -0.140 32.315 32.500 -0.076 0.000 1.582 80 K HN 0.613 nan 8.250 nan 0.000 0.415 81 G N 0.886 109.642 108.800 -0.072 0.000 3.352 81 G HA2 0.131 4.092 3.960 0.002 0.000 0.236 81 G HA3 0.131 4.092 3.960 0.002 0.000 0.236 81 G C -0.566 174.297 174.900 -0.063 0.000 1.324 81 G CA 0.131 45.196 45.100 -0.058 0.000 1.404 81 G HN 0.253 nan 8.290 nan 0.000 0.542 82 C N 0.095 119.346 119.300 -0.082 0.000 3.279 82 C HA 0.666 5.127 4.460 0.002 0.000 0.386 82 C C -0.906 173.995 174.990 -0.149 0.000 1.081 82 C CA -0.529 58.428 59.018 -0.102 0.000 1.192 82 C CB 1.029 28.706 27.740 -0.105 0.000 1.552 82 C HN 0.503 nan 8.230 nan 0.000 0.559 83 S N 4.941 120.545 115.700 -0.160 0.000 2.546 83 S HA 0.677 5.148 4.470 0.002 0.000 0.272 83 S C -1.190 173.266 174.600 -0.239 0.000 1.140 83 S CA -0.740 57.320 58.200 -0.233 0.000 0.920 83 S CB 1.182 64.283 63.200 -0.165 0.000 1.083 83 S HN 0.681 nan 8.310 nan 0.000 0.476 84 I N 2.616 122.950 120.570 -0.394 0.000 2.396 84 I HA 0.296 4.467 4.170 0.002 0.000 0.289 84 I C 0.782 176.857 176.117 -0.069 0.000 1.056 84 I CA -0.051 61.073 61.300 -0.294 0.000 1.365 84 I CB 0.759 38.405 38.000 -0.590 0.000 1.407 84 I HN 0.823 nan 8.210 nan 0.000 0.509 85 S N 7.888 123.578 115.700 -0.016 0.000 2.452 85 S HA 0.508 4.979 4.470 0.002 0.000 0.284 85 S C -0.379 174.255 174.600 0.056 0.000 1.171 85 S CA -0.684 57.542 58.200 0.045 0.000 1.064 85 S CB 0.219 63.439 63.200 0.033 0.000 0.967 85 S HN 0.434 nan 8.310 nan 0.000 0.484 86 L N 5.398 126.681 121.223 0.100 0.000 2.264 86 L HA 0.492 4.833 4.340 0.002 0.000 0.289 86 L C -0.204 176.685 176.870 0.031 0.000 1.044 86 L CA -0.756 54.110 54.840 0.043 0.000 0.807 86 L CB 0.784 42.872 42.059 0.048 0.000 1.192 86 L HN 0.602 nan 8.230 nan 0.000 0.425 87 N N 3.310 121.999 118.700 -0.018 0.000 2.372 87 N HA 0.602 5.343 4.740 0.002 0.000 0.285 87 N C -0.839 174.675 175.510 0.006 0.000 1.008 87 N CA -0.244 52.816 53.050 0.018 0.000 0.880 87 N CB 3.084 41.578 38.487 0.012 0.000 1.239 87 N HN 0.286 nan 8.380 nan 0.000 0.484 88 V N 1.000 120.930 119.914 0.028 0.000 3.165 88 V HA 0.315 4.437 4.120 0.002 0.000 0.309 88 V C -0.295 175.816 176.094 0.028 0.000 1.267 88 V CA -0.494 61.820 62.300 0.023 0.000 1.067 88 V CB 2.425 34.256 31.823 0.013 0.000 1.082 88 V HN 0.469 nan 8.190 nan 0.000 0.451 89 D N 0.553 120.967 120.400 0.024 0.000 2.271 89 D HA 0.180 4.821 4.640 0.002 0.000 0.206 89 D C 0.554 176.863 176.300 0.015 0.000 0.967 89 D CA 1.092 55.106 54.000 0.023 0.000 0.867 89 D CB 0.401 41.214 40.800 0.022 0.000 0.960 89 D HN 0.357 nan 8.370 nan 0.000 0.509 90 S N -0.550 115.156 115.700 0.010 0.000 2.501 90 S HA 0.212 4.683 4.470 0.002 0.000 0.301 90 S C 0.897 175.494 174.600 -0.005 0.000 1.096 90 S CA -0.637 57.563 58.200 0.001 0.000 1.063 90 S CB 1.748 64.948 63.200 -0.001 0.000 1.042 90 S HN -0.203 nan 8.310 nan 0.000 0.494 91 K N 2.704 123.096 120.400 -0.013 0.000 2.280 91 K HA 0.020 4.341 4.320 0.002 0.000 0.202 91 K C 2.031 178.612 176.600 -0.031 0.000 1.047 91 K CA 1.433 57.704 56.287 -0.027 0.000 0.942 91 K CB -0.890 31.591 32.500 -0.032 0.000 0.739 91 K HN 0.700 nan 8.250 nan 0.000 0.457 92 A N 0.546 123.353 122.820 -0.022 0.000 1.874 92 A HA -0.001 4.320 4.320 0.002 0.000 0.214 92 A C 2.378 179.950 177.584 -0.020 0.000 1.189 92 A CA 1.703 53.726 52.037 -0.023 0.000 0.615 92 A CB -0.950 18.039 19.000 -0.018 0.000 0.830 92 A HN 0.581 nan 8.150 nan 0.000 0.443 93 E N -0.022 120.171 120.200 -0.012 0.000 2.085 93 E HA -0.056 4.296 4.350 0.002 0.000 0.194 93 E C 2.296 178.893 176.600 -0.006 0.000 0.994 93 E CA 2.252 58.647 56.400 -0.009 0.000 0.801 93 E CB -1.303 28.396 29.700 -0.002 0.000 0.743 93 E HN 1.011 nan 8.360 nan 0.000 0.453 94 A N 0.916 123.734 122.820 -0.003 0.000 1.869 94 A HA -0.078 4.244 4.320 0.002 0.000 0.218 94 A C 2.609 180.200 177.584 0.011 0.000 1.203 94 A CA 3.651 55.691 52.037 0.005 0.000 0.638 94 A CB -1.311 17.678 19.000 -0.018 0.000 0.831 94 A HN 0.868 nan 8.150 nan 0.000 0.450 95 E N -0.328 119.856 120.200 -0.026 0.000 2.070 95 E HA -0.298 4.053 4.350 0.002 0.000 0.197 95 E C 2.200 178.796 176.600 -0.006 0.000 1.004 95 E CA 1.960 58.345 56.400 -0.025 0.000 0.805 95 E CB -0.710 28.962 29.700 -0.047 0.000 0.744 95 E HN 0.693 nan 8.360 nan 0.000 0.451 96 R N -0.515 119.970 120.500 -0.025 0.000 2.094 96 R HA -0.077 4.264 4.340 0.002 0.000 0.239 96 R C 2.659 178.907 176.300 -0.086 0.000 1.137 96 R CA 1.837 57.907 56.100 -0.050 0.000 0.943 96 R CB -0.470 29.806 30.300 -0.039 0.000 0.850 96 R HN 0.487 nan 8.270 nan 0.000 0.433 97 L N -0.616 120.575 121.223 -0.054 0.000 2.109 97 L HA -0.130 4.211 4.340 0.002 0.000 0.207 97 L C 2.347 179.146 176.870 -0.119 0.000 1.086 97 L CA 0.851 55.638 54.840 -0.089 0.000 0.760 97 L CB -0.457 41.578 42.059 -0.040 0.000 0.910 97 L HN 0.199 nan 8.230 nan 0.000 0.437 98 F N 1.366 121.190 119.950 -0.210 0.000 2.126 98 F HA -0.250 4.278 4.527 0.002 0.000 0.299 98 F C 2.121 177.574 175.800 -0.578 0.000 1.096 98 F CA 1.874 59.637 58.000 -0.395 0.000 1.255 98 F CB -0.148 38.696 39.000 -0.259 0.000 0.997 98 F HN 0.098 nan 8.300 nan 0.000 0.479 99 N N 0.112 118.687 118.700 -0.208 0.000 2.135 99 N HA -0.045 4.696 4.740 0.002 0.000 0.186 99 N C 1.945 177.234 175.510 -0.369 0.000 1.027 99 N CA 1.450 54.348 53.050 -0.252 0.000 0.849 99 N CB -0.609 37.817 38.487 -0.102 0.000 1.002 99 N HN 0.340 nan 8.380 nan 0.000 0.425 100 A N 0.662 123.240 122.820 -0.403 0.000 1.855 100 A HA -0.028 4.293 4.320 0.002 0.000 0.215 100 A C 2.037 179.341 177.584 -0.467 0.000 1.191 100 A CA 1.037 52.740 52.037 -0.556 0.000 0.613 100 A CB -0.822 17.497 19.000 -1.135 0.000 0.829 100 A HN 0.222 nan 8.150 nan 0.000 0.442 101 L N -0.977 119.989 121.223 -0.428 0.000 2.376 101 L HA -0.054 4.287 4.340 0.002 0.000 0.219 101 L C 2.673 179.442 176.870 -0.169 0.000 1.133 101 L CA 0.687 55.429 54.840 -0.163 0.000 0.816 101 L CB -0.296 41.705 42.059 -0.097 0.000 0.933 101 L HN 0.451 nan 8.230 nan 0.000 0.449 102 A N -0.176 122.216 122.820 -0.714 0.000 2.147 102 A HA 0.139 4.460 4.320 0.002 0.000 0.211 102 A C 1.275 178.649 177.584 -0.351 0.000 1.160 102 A CA 0.558 52.159 52.037 -0.726 0.000 0.781 102 A CB -0.465 17.675 19.000 -1.433 0.000 0.842 102 A HN 0.356 nan 8.150 nan 0.000 0.475 103 E N -0.319 119.707 120.200 -0.289 0.000 2.465 103 E HA 0.355 4.706 4.350 0.002 0.000 0.260 103 E C 1.320 177.836 176.600 -0.140 0.000 0.980 103 E CA 0.352 56.642 56.400 -0.184 0.000 0.927 103 E CB -0.966 28.649 29.700 -0.143 0.000 0.934 103 E HN 1.927 nan 8.360 nan 0.000 0.459 104 G N 1.358 110.091 108.800 -0.113 0.000 2.175 104 G HA2 -0.129 3.832 3.960 0.002 0.000 0.265 104 G HA3 -0.129 3.832 3.960 0.002 0.000 0.265 104 G C 1.058 175.910 174.900 -0.079 0.000 0.979 104 G CA 1.268 46.310 45.100 -0.098 0.000 0.663 104 G HN 1.596 nan 8.290 nan 0.000 0.533 105 G N -1.057 107.705 108.800 -0.064 0.000 3.411 105 G HA2 0.657 4.618 3.960 0.002 0.000 0.186 105 G HA3 0.657 4.618 3.960 0.002 0.000 0.186 105 G C 0.235 175.151 174.900 0.027 0.000 1.766 105 G CA 0.895 46.002 45.100 0.012 0.000 0.971 105 G HN 1.629 nan 8.290 nan 0.000 0.590 106 S N -1.756 113.983 115.700 0.066 0.000 2.582 106 S HA 0.404 4.875 4.470 0.002 0.000 0.296 106 S C -1.262 173.412 174.600 0.123 0.000 1.118 106 S CA -0.648 57.598 58.200 0.077 0.000 0.947 106 S CB 0.981 64.232 63.200 0.086 0.000 1.131 106 S HN 0.504 nan 8.310 nan 0.000 0.453 107 V N 4.499 124.478 119.914 0.108 0.000 2.837 107 V HA 0.675 4.797 4.120 0.002 0.000 0.310 107 V C 0.130 176.327 176.094 0.172 0.000 1.059 107 V CA -0.279 62.123 62.300 0.171 0.000 1.004 107 V CB 1.919 33.845 31.823 0.171 0.000 1.045 107 V HN 0.948 nan 8.190 nan 0.000 0.465 111 L N 1.128 121.972 121.223 -0.631 0.000 2.361 111 L HA 0.643 4.984 4.340 0.002 0.000 0.278 111 L C 0.276 176.936 176.870 -0.349 0.000 1.113 111 L CA 0.780 55.172 54.840 -0.747 0.000 0.849 111 L CB 0.017 41.337 42.059 -1.231 0.000 1.155 111 L HN 0.765 nan 8.230 nan 0.000 0.452 112 G N 4.671 113.330 108.800 -0.235 0.000 2.451 112 G HA2 0.378 4.339 3.960 0.002 0.000 0.292 112 G HA3 0.378 4.339 3.960 0.002 0.000 0.292 112 G C -3.256 171.554 174.900 -0.150 0.000 1.427 112 G CA -0.804 44.200 45.100 -0.160 0.000 0.792 112 G HN 0.364 nan 8.290 nan 0.000 0.498 113 P HA 0.510 nan 4.420 nan 0.000 0.274 113 P C -0.054 177.078 177.300 -0.280 0.000 1.246 113 P CA -0.055 62.930 63.100 -0.191 0.000 0.795 113 P CB 1.294 32.917 31.700 -0.129 0.000 1.006 114 T N -2.947 111.342 114.554 -0.441 0.000 2.731 114 T HA 0.384 4.735 4.350 0.002 0.000 0.300 114 T C 0.686 175.096 174.700 -0.483 0.000 1.283 114 T CA -0.605 61.105 62.100 -0.649 0.000 1.005 114 T CB 0.309 68.164 68.868 -1.689 0.000 1.420 114 T HN 0.296 nan 8.240 nan 0.000 0.503 115 F N -0.597 119.197 119.950 -0.259 0.000 2.293 115 F HA 0.166 4.694 4.527 0.002 0.000 0.300 115 F C 1.576 177.408 175.800 0.053 0.000 1.086 115 F CA 0.423 58.402 58.000 -0.036 0.000 1.375 115 F CB -0.594 38.455 39.000 0.083 0.000 1.045 115 F HN 0.726 nan 8.300 nan 0.000 0.516 116 W N 0.654 121.659 121.300 -0.491 0.000 3.220 116 W HA 0.767 5.428 4.660 0.002 0.000 0.328 116 W C -0.169 176.227 176.519 -0.205 0.000 1.205 116 W CA -0.325 56.841 57.345 -0.298 0.000 1.773 116 W CB -0.318 28.866 29.460 -0.461 0.000 1.086 116 W HN 0.163 nan 8.180 nan 0.000 0.622 117 A N 0.338 122.878 122.820 -0.465 0.000 2.566 117 A HA 0.690 5.011 4.320 0.002 0.000 0.297 117 A C 0.728 178.180 177.584 -0.220 0.000 1.059 117 A CA -0.289 51.580 52.037 -0.280 0.000 0.691 117 A CB 0.856 19.693 19.000 -0.272 0.000 1.282 117 A HN 0.397 nan 8.150 nan 0.000 0.401 118 A N 1.135 123.897 122.820 -0.098 0.000 1.845 118 A HA 0.440 4.761 4.320 0.002 0.000 0.215 118 A C 1.449 178.978 177.584 -0.092 0.000 1.195 118 A CA 2.432 54.422 52.037 -0.078 0.000 0.616 118 A CB -0.665 18.311 19.000 -0.039 0.000 0.832 118 A HN 2.414 nan 8.150 nan 0.000 0.443 119 S N -2.242 113.422 115.700 -0.060 0.000 2.568 119 S HA 0.745 5.216 4.470 0.002 0.000 0.293 119 S C -0.874 173.738 174.600 0.019 0.000 1.089 119 S CA -0.525 57.635 58.200 -0.067 0.000 0.945 119 S CB 1.283 64.430 63.200 -0.088 0.000 1.077 119 S HN 0.998 nan 8.310 nan 0.000 0.485 120 F N 0.455 120.285 119.950 -0.200 0.000 2.708 120 F HA 0.665 5.193 4.527 0.002 0.000 0.309 120 F C -0.077 175.653 175.800 -0.116 0.000 1.120 120 F CA 0.305 58.225 58.000 -0.133 0.000 0.978 120 F CB 1.254 40.097 39.000 -0.261 0.000 1.283 120 F HN 1.069 nan 8.300 nan 0.000 0.439 124 T N 1.121 115.852 114.554 0.294 0.000 3.109 124 T HA 0.400 4.751 4.350 0.002 0.000 0.311 124 T C -1.605 173.310 174.700 0.359 0.000 1.011 124 T CA -0.675 61.538 62.100 0.189 0.000 1.026 124 T CB 1.198 70.140 68.868 0.124 0.000 1.047 124 T HN 0.834 nan 8.240 nan 0.000 0.448 125 D N 1.450 122.138 120.400 0.480 0.000 2.357 125 D HA 0.112 4.753 4.640 0.002 0.000 0.242 125 D C 1.475 177.890 176.300 0.192 0.000 1.153 125 D CA -0.831 53.443 54.000 0.456 0.000 0.918 125 D CB 0.759 42.010 40.800 0.752 0.000 1.181 125 D HN 0.483 nan 8.370 nan 0.000 0.435 126 R N 0.436 120.894 120.500 -0.069 0.000 2.228 126 R HA -0.271 4.071 4.340 0.002 0.000 0.264 126 R C 0.688 176.855 176.300 -0.220 0.000 1.179 126 R CA 1.640 57.562 56.100 -0.297 0.000 0.998 126 R CB -0.524 29.374 30.300 -0.671 0.000 0.885 126 R HN 0.629 nan 8.270 nan 0.000 0.466 127 F N -1.030 119.093 119.950 0.288 0.000 2.727 127 F HA 0.365 4.894 4.527 0.002 0.000 0.302 127 F C 1.600 177.631 175.800 0.385 0.000 1.097 127 F CA 0.320 58.526 58.000 0.345 0.000 1.330 127 F CB 0.942 40.186 39.000 0.406 0.000 1.084 127 F HN 0.286 nan 8.300 nan 0.000 0.578 128 G N 0.349 109.389 108.800 0.401 0.000 2.159 128 G HA2 -0.220 3.741 3.960 0.002 0.000 0.227 128 G HA3 -0.220 3.741 3.960 0.002 0.000 0.227 128 G C -0.206 174.793 174.900 0.166 0.000 0.986 128 G CA -0.194 45.063 45.100 0.262 0.000 0.651 128 G HN 0.126 nan 8.290 nan 0.000 0.523 129 V N 1.536 121.593 119.914 0.237 0.000 2.407 129 V HA 0.718 4.839 4.120 0.002 0.000 0.278 129 V C 0.877 176.832 176.094 -0.232 0.000 1.037 129 V CA -0.089 62.184 62.300 -0.045 0.000 0.900 129 V CB 1.418 33.259 31.823 0.030 0.000 0.983 129 V HN 1.059 nan 8.190 nan 0.000 0.459 130 A N 5.774 128.383 122.820 -0.353 0.000 2.409 130 A HA 0.563 4.884 4.320 0.002 0.000 0.267 130 A C -0.788 176.425 177.584 -0.618 0.000 1.127 130 A CA -0.197 51.627 52.037 -0.355 0.000 0.795 130 A CB 0.105 18.972 19.000 -0.222 0.000 1.061 130 A HN 0.829 nan 8.150 nan 0.000 0.502 134 N N 1.745 120.516 118.700 0.119 0.000 2.287 134 N HA 0.726 5.467 4.740 0.002 0.000 0.289 134 N C -1.717 173.882 175.510 0.148 0.000 1.066 134 N CA -0.097 53.106 53.050 0.254 0.000 0.841 134 N CB 2.532 41.242 38.487 0.372 0.000 1.599 134 N HN 0.909 nan 8.380 nan 0.000 0.476 135 C N 1.525 120.902 119.300 0.128 0.000 2.994 135 C HA 0.859 5.320 4.460 0.002 0.000 0.304 135 C C 0.344 175.370 174.990 0.061 0.000 1.273 135 C CA 0.242 59.300 59.018 0.067 0.000 1.537 135 C CB 1.104 28.862 27.740 0.029 0.000 2.001 135 C HN 0.900 nan 8.230 nan 0.000 0.471 136 E N 0.282 120.508 120.200 0.044 0.000 3.083 136 E HA 0.542 4.894 4.350 0.002 0.000 0.168 136 E C 0.104 176.719 176.600 0.025 0.000 0.934 136 E CA 1.273 57.695 56.400 0.037 0.000 1.361 136 E CB 0.001 29.739 29.700 0.064 0.000 1.032 136 E HN 1.279 nan 8.360 nan 0.000 0.447 137 Q N -1.273 118.536 119.800 0.016 0.000 1.682 137 Q HA 0.614 4.955 4.340 0.002 0.000 0.146 137 Q C 1.255 177.257 176.000 0.003 0.000 0.420 137 Q CA 0.974 56.785 55.803 0.012 0.000 0.706 137 Q CB -0.669 28.080 28.738 0.017 0.000 0.815 137 Q HN 1.014 nan 8.270 nan 0.000 0.233 138 D N 0.000 120.402 120.400 0.003 0.000 6.856 138 D HA 0.000 4.641 4.640 0.002 0.000 0.175 138 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 138 D CB 0.000 40.800 40.800 0.000 0.000 0.688 138 D HN 0.000 nan 8.370 nan 0.000 0.683