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 3ktv_1_D DATA FIRST_RESID 8 DATA SEQUENCE SPADQDRFIC IYPAYLNNKK TIAEGRRIPI SKAVENPTAT EIQDVCSAVG DATA SEQUENCE LNVFLEKNKM YSREWNRDVQ YRGRVRVQLK QEDGSLCLVQ FPSRKSVMLY DATA SEQUENCE AAEMIPKL 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.636 174.600 0.060 0.000 1.055 8 S CA 0.000 58.218 58.200 0.030 0.000 1.107 8 S CB 0.000 63.219 63.200 0.032 0.000 0.593 9 P HA 0.240 nan 4.420 nan 0.000 0.222 9 P C 1.098 178.545 177.300 0.245 0.000 1.153 9 P CA 1.568 64.751 63.100 0.140 0.000 0.798 9 P CB -0.151 31.608 31.700 0.098 0.000 0.796 10 A N -1.120 121.816 122.820 0.193 0.000 2.251 10 A HA 0.038 4.358 4.320 0.000 0.000 0.209 10 A C 0.408 178.108 177.584 0.193 0.000 1.187 10 A CA 0.361 52.559 52.037 0.267 0.000 0.823 10 A CB -0.652 18.437 19.000 0.149 0.000 0.846 10 A HN 0.028 nan 8.150 nan 0.000 0.486 11 D N 0.187 120.596 120.400 0.014 0.000 2.274 11 D HA 0.210 4.850 4.640 0.000 0.000 0.239 11 D C 0.601 176.440 176.300 -0.769 0.000 1.104 11 D CA -0.139 53.711 54.000 -0.251 0.000 0.840 11 D CB 1.135 41.857 40.800 -0.129 0.000 1.100 11 D HN 0.286 nan 8.370 nan 0.000 0.477 12 Q N 0.764 119.925 119.800 -1.064 0.000 2.443 12 Q HA -0.140 4.200 4.340 0.000 0.000 0.213 12 Q C 0.324 175.979 176.000 -0.575 0.000 0.982 12 Q CA 0.887 55.798 55.803 -1.487 0.000 0.894 12 Q CB 0.309 28.651 28.738 -0.659 0.000 0.947 12 Q HN 0.361 nan 8.270 nan 0.000 0.480 13 D N -0.741 119.454 120.400 -0.341 0.000 2.349 13 D HA -0.009 4.631 4.640 0.000 0.000 0.215 13 D C 1.460 177.725 176.300 -0.059 0.000 1.016 13 D CA 0.336 54.265 54.000 -0.118 0.000 0.870 13 D CB 0.411 41.162 40.800 -0.081 0.000 0.917 13 D HN 0.051 nan 8.370 nan 0.000 0.524 14 R N -0.043 120.404 120.500 -0.088 0.000 2.123 14 R HA 0.100 4.440 4.340 0.000 0.000 0.209 14 R C 0.448 176.864 176.300 0.194 0.000 1.078 14 R CA -0.241 55.889 56.100 0.050 0.000 1.028 14 R CB -0.795 29.543 30.300 0.064 0.000 0.939 14 R HN 0.042 nan 8.270 nan 0.000 0.463 15 F N 2.502 122.483 119.950 0.052 0.000 2.406 15 F HA -0.173 4.354 4.527 0.000 0.000 0.388 15 F C 1.633 177.418 175.800 -0.026 0.000 0.948 15 F CA -0.283 57.731 58.000 0.022 0.000 1.182 15 F CB -0.652 38.382 39.000 0.056 0.000 0.890 15 F HN -0.019 nan 8.300 nan 0.000 0.570 16 I N 1.119 121.757 120.570 0.113 0.000 3.211 16 I HA 0.435 4.605 4.170 0.000 0.000 0.297 16 I C -0.313 175.776 176.117 -0.046 0.000 1.095 16 I CA -0.751 60.559 61.300 0.017 0.000 1.239 16 I CB 1.050 39.032 38.000 -0.030 0.000 1.455 16 I HN 0.352 nan 8.210 nan 0.000 0.630 17 C N 3.906 123.169 119.300 -0.063 0.000 2.411 17 C HA 0.661 5.121 4.460 0.000 0.000 0.330 17 C C -0.049 174.906 174.990 -0.058 0.000 1.224 17 C CA -0.546 58.398 59.018 -0.123 0.000 1.770 17 C CB 0.724 28.372 27.740 -0.152 0.000 2.297 17 C HN 0.502 nan 8.230 nan 0.000 0.507 18 I N 2.868 123.395 120.570 -0.071 0.000 2.493 18 I HA 0.238 4.408 4.170 0.000 0.000 0.279 18 I C -0.946 175.244 176.117 0.122 0.000 1.045 18 I CA -0.247 61.150 61.300 0.162 0.000 1.106 18 I CB 0.417 38.413 38.000 -0.007 0.000 1.216 18 I HN 0.702 nan 8.210 nan 0.000 0.459 19 Y N 7.138 127.515 120.300 0.128 0.000 2.350 19 Y HA 0.204 4.754 4.550 0.000 0.000 0.340 19 Y C -1.225 174.381 175.900 -0.490 0.000 1.006 19 Y CA -1.395 56.353 58.100 -0.587 0.000 1.166 19 Y CB 1.055 38.660 38.460 -1.425 0.000 1.168 19 Y HN 0.411 nan 8.280 nan 0.000 0.502 20 P HA -0.391 nan 4.420 nan 0.000 0.220 20 P C 1.404 178.561 177.300 -0.239 0.000 1.155 20 P CA 2.794 65.807 63.100 -0.145 0.000 0.880 20 P CB 0.160 31.777 31.700 -0.138 0.000 0.790 21 A N -1.445 121.120 122.820 -0.425 0.000 1.929 21 A HA -0.311 4.009 4.320 0.000 0.000 0.221 21 A C 2.045 179.453 177.584 -0.294 0.000 1.211 21 A CA 2.199 53.948 52.037 -0.479 0.000 0.657 21 A CB -2.104 16.358 19.000 -0.897 0.000 0.827 21 A HN 0.145 nan 8.150 nan 0.000 0.462 22 Y N -0.290 119.865 120.300 -0.243 0.000 2.139 22 Y HA -0.191 4.359 4.550 0.000 0.000 0.282 22 Y C 1.952 177.789 175.900 -0.106 0.000 1.179 22 Y CA 1.630 59.644 58.100 -0.144 0.000 1.161 22 Y CB -0.583 37.820 38.460 -0.096 0.000 0.970 22 Y HN 0.308 nan 8.280 nan 0.000 0.511 23 L N -0.985 120.267 121.223 0.048 0.000 2.693 23 L HA 0.191 4.531 4.340 0.000 0.000 0.235 23 L C 0.251 177.101 176.870 -0.033 0.000 1.127 23 L CA -0.196 54.646 54.840 0.004 0.000 0.914 23 L CB -0.225 41.828 42.059 -0.009 0.000 1.193 23 L HN -0.066 nan 8.230 nan 0.000 0.502 24 N N 2.007 120.668 118.700 -0.064 0.000 2.402 24 N HA -0.040 4.700 4.740 0.000 0.000 0.252 24 N C 1.189 176.672 175.510 -0.044 0.000 1.118 24 N CA -0.069 52.934 53.050 -0.078 0.000 0.945 24 N CB 0.477 38.876 38.487 -0.148 0.000 1.147 24 N HN 0.139 nan 8.380 nan 0.000 0.495 25 N N 3.926 122.610 118.700 -0.025 0.000 2.348 25 N HA -0.197 4.543 4.740 0.000 0.000 0.185 25 N C 0.268 175.777 175.510 -0.001 0.000 1.019 25 N CA 1.407 54.451 53.050 -0.009 0.000 0.880 25 N CB 0.011 38.496 38.487 -0.004 0.000 0.965 25 N HN 0.388 nan 8.380 nan 0.000 0.437 26 K N 0.027 120.425 120.400 -0.003 0.000 2.505 26 K HA 0.143 4.463 4.320 0.000 0.000 0.192 26 K C -0.044 176.572 176.600 0.026 0.000 1.025 26 K CA 0.228 56.527 56.287 0.021 0.000 1.086 26 K CB 0.304 32.829 32.500 0.042 0.000 0.840 26 K HN 0.408 nan 8.250 nan 0.000 0.514 27 K N 0.736 121.139 120.400 0.004 0.000 2.267 27 K HA 0.190 4.510 4.320 0.000 0.000 0.246 27 K C 0.287 176.899 176.600 0.021 0.000 0.954 27 K CA -0.466 55.830 56.287 0.016 0.000 0.824 27 K CB 1.689 34.178 32.500 -0.017 0.000 1.167 27 K HN -0.014 nan 8.250 nan 0.000 0.431 28 T N -1.398 113.176 114.554 0.034 0.000 2.771 28 T HA 0.195 4.545 4.350 0.000 0.000 0.290 28 T C 1.625 176.347 174.700 0.037 0.000 1.005 28 T CA -0.729 61.390 62.100 0.031 0.000 0.944 28 T CB 0.383 69.269 68.868 0.031 0.000 1.147 28 T HN 0.266 nan 8.240 nan 0.000 0.534 29 I N 0.993 121.585 120.570 0.037 0.000 2.099 29 I HA -0.130 4.040 4.170 0.000 0.000 0.239 29 I C 3.104 179.256 176.117 0.059 0.000 1.066 29 I CA 2.055 63.383 61.300 0.046 0.000 1.324 29 I CB -2.069 35.954 38.000 0.038 0.000 1.037 29 I HN 0.880 nan 8.210 nan 0.000 0.401 30 A N 0.048 122.898 122.820 0.049 0.000 2.131 30 A HA -0.200 4.120 4.320 0.000 0.000 0.220 30 A C 2.072 179.699 177.584 0.071 0.000 1.158 30 A CA 1.475 53.543 52.037 0.052 0.000 0.665 30 A CB -0.669 18.352 19.000 0.034 0.000 0.795 30 A HN 0.569 nan 8.150 nan 0.000 0.460 31 E N -2.147 118.098 120.200 0.075 0.000 2.474 31 E HA 0.266 4.616 4.350 0.000 0.000 0.194 31 E C 1.097 177.768 176.600 0.118 0.000 1.041 31 E CA 0.331 56.790 56.400 0.098 0.000 0.874 31 E CB 0.101 29.851 29.700 0.083 0.000 0.914 31 E HN 0.717 nan 8.360 nan 0.000 0.498 32 G N 2.147 111.011 108.800 0.105 0.000 2.205 32 G HA2 -0.235 3.725 3.960 0.000 0.000 0.180 32 G HA3 -0.235 3.725 3.960 0.000 0.000 0.180 32 G C 0.222 175.156 174.900 0.057 0.000 1.004 32 G CA -0.273 44.882 45.100 0.093 0.000 0.670 32 G HN 0.169 nan 8.290 nan 0.000 0.496 33 R N 0.541 121.070 120.500 0.049 0.000 2.537 33 R HA 0.506 4.846 4.340 0.000 0.000 0.280 33 R C 1.215 177.566 176.300 0.086 0.000 1.058 33 R CA -0.086 56.046 56.100 0.053 0.000 1.057 33 R CB 0.254 30.571 30.300 0.028 0.000 0.973 33 R HN 0.134 nan 8.270 nan 0.000 0.438 34 R N 4.279 124.831 120.500 0.087 0.000 2.487 34 R HA 0.204 4.544 4.340 0.000 0.000 0.272 34 R C 0.228 176.534 176.300 0.009 0.000 0.928 34 R CA 0.118 56.247 56.100 0.049 0.000 1.077 34 R CB 0.309 30.610 30.300 0.002 0.000 1.265 34 R HN 0.679 nan 8.270 nan 0.000 0.537 35 I N -2.069 118.510 120.570 0.015 0.000 3.145 35 I HA 0.605 4.775 4.170 0.000 0.000 0.313 35 I C -2.861 173.261 176.117 0.008 0.000 1.122 35 I CA -3.091 58.212 61.300 0.004 0.000 0.987 35 I CB 2.381 40.380 38.000 -0.003 0.000 1.236 35 I HN -0.297 nan 8.210 nan 0.000 0.453 36 P HA 0.351 nan 4.420 nan 0.000 0.276 36 P C 1.041 178.344 177.300 0.005 0.000 1.253 36 P CA -0.243 62.861 63.100 0.007 0.000 0.766 36 P CB 0.622 32.327 31.700 0.007 0.000 0.845 37 I N 1.638 122.212 120.570 0.006 0.000 2.178 37 I HA -0.442 3.728 4.170 0.000 0.000 0.243 37 I C 2.217 178.335 176.117 0.002 0.000 1.019 37 I CA 2.472 63.775 61.300 0.005 0.000 1.294 37 I CB -1.647 36.357 38.000 0.007 0.000 0.996 37 I HN 0.387 nan 8.210 nan 0.000 0.415 38 S N 1.260 116.962 115.700 0.004 0.000 2.381 38 S HA -0.283 4.187 4.470 0.000 0.000 0.230 38 S C 1.849 176.449 174.600 0.001 0.000 1.052 38 S CA 1.932 60.134 58.200 0.003 0.000 1.068 38 S CB -0.436 62.767 63.200 0.005 0.000 0.918 38 S HN 0.394 nan 8.310 nan 0.000 0.448 39 K N 1.605 122.006 120.400 0.000 0.000 2.374 39 K HA 0.565 4.886 4.320 0.000 0.000 0.196 39 K C 0.778 177.373 176.600 -0.010 0.000 1.023 39 K CA 0.418 56.703 56.287 -0.003 0.000 1.103 39 K CB 0.078 32.579 32.500 0.001 0.000 0.848 39 K HN 0.570 nan 8.250 nan 0.000 0.528 40 A N 0.152 122.968 122.820 -0.007 0.000 2.346 40 A HA 0.424 4.744 4.320 0.000 0.000 0.255 40 A C -0.150 177.424 177.584 -0.016 0.000 1.113 40 A CA -0.193 51.837 52.037 -0.011 0.000 0.798 40 A CB 0.482 19.478 19.000 -0.006 0.000 1.073 40 A HN -0.016 nan 8.150 nan 0.000 0.502 41 V N -0.707 119.194 119.914 -0.021 0.000 3.130 41 V HA 0.325 4.445 4.120 0.000 0.000 0.310 41 V C -0.106 175.976 176.094 -0.019 0.000 1.158 41 V CA -0.480 61.807 62.300 -0.022 0.000 1.029 41 V CB 2.012 33.816 31.823 -0.032 0.000 1.057 41 V HN 1.030 nan 8.190 nan 0.000 0.436 42 E N 2.937 123.131 120.200 -0.011 0.000 1.842 42 E HA 0.153 4.503 4.350 0.000 0.000 0.278 42 E C -0.049 176.554 176.600 0.005 0.000 1.171 42 E CA 0.279 56.680 56.400 0.002 0.000 1.127 42 E CB -0.773 28.933 29.700 0.009 0.000 1.100 42 E HN 0.578 nan 8.360 nan 0.000 0.456 43 N N 2.532 121.225 118.700 -0.012 0.000 2.806 43 N HA -0.098 4.642 4.740 0.000 0.000 0.248 43 N C -2.537 172.961 175.510 -0.020 0.000 1.081 43 N CA 0.687 53.729 53.050 -0.014 0.000 0.680 43 N CB -1.086 37.444 38.487 0.071 0.000 0.941 43 N HN 0.471 nan 8.380 nan 0.000 0.554 44 P HA 0.054 nan 4.420 nan 0.000 0.269 44 P C 0.349 177.624 177.300 -0.041 0.000 1.217 44 P CA 0.379 63.454 63.100 -0.042 0.000 0.783 44 P CB 0.600 32.268 31.700 -0.053 0.000 0.898 45 T N -2.958 111.580 114.554 -0.026 0.000 2.932 45 T HA 0.594 4.944 4.350 0.000 0.000 0.289 45 T C 1.233 175.919 174.700 -0.025 0.000 1.039 45 T CA -0.212 61.879 62.100 -0.016 0.000 1.024 45 T CB 1.552 70.424 68.868 0.006 0.000 1.090 45 T HN 0.345 nan 8.240 nan 0.000 0.496 46 A N 2.253 125.062 122.820 -0.019 0.000 1.852 46 A HA -0.077 4.243 4.320 0.000 0.000 0.217 46 A C 2.381 179.949 177.584 -0.026 0.000 1.215 46 A CA 2.907 54.928 52.037 -0.026 0.000 0.641 46 A CB -2.105 16.888 19.000 -0.012 0.000 0.838 46 A HN 1.056 nan 8.150 nan 0.000 0.450 47 T N 0.147 114.694 114.554 -0.012 0.000 2.527 47 T HA -0.327 4.023 4.350 0.000 0.000 0.258 47 T C 1.654 176.342 174.700 -0.019 0.000 1.175 47 T CA 2.041 64.136 62.100 -0.009 0.000 1.168 47 T CB -0.821 68.046 68.868 -0.001 0.000 0.860 47 T HN 0.653 nan 8.240 nan 0.000 0.429 48 E N 0.680 120.868 120.200 -0.021 0.000 2.095 48 E HA -0.201 4.150 4.350 0.000 0.000 0.212 48 E C 2.276 178.850 176.600 -0.044 0.000 1.044 48 E CA 1.832 58.214 56.400 -0.030 0.000 0.857 48 E CB -0.565 29.116 29.700 -0.032 0.000 0.764 48 E HN 0.531 nan 8.360 nan 0.000 0.462 49 I N 0.988 121.528 120.570 -0.050 0.000 2.113 49 I HA -0.405 3.765 4.170 0.000 0.000 0.242 49 I C 2.932 179.010 176.117 -0.066 0.000 1.057 49 I CA 1.778 63.040 61.300 -0.064 0.000 1.314 49 I CB -0.835 37.127 38.000 -0.063 0.000 1.022 49 I HN 0.302 nan 8.210 nan 0.000 0.408 50 Q N 1.356 121.122 119.800 -0.056 0.000 1.948 50 Q HA -0.282 4.058 4.340 0.000 0.000 0.205 50 Q C 1.882 177.863 176.000 -0.032 0.000 0.992 50 Q CA 2.319 58.092 55.803 -0.051 0.000 0.849 50 Q CB -0.242 28.477 28.738 -0.033 0.000 0.918 50 Q HN 0.419 nan 8.270 nan 0.000 0.421 51 D N 0.142 120.529 120.400 -0.020 0.000 2.200 51 D HA -0.205 4.435 4.640 0.000 0.000 0.192 51 D C 1.849 178.145 176.300 -0.006 0.000 1.008 51 D CA 2.088 56.083 54.000 -0.009 0.000 0.872 51 D CB -0.275 40.519 40.800 -0.010 0.000 0.923 51 D HN 0.417 nan 8.370 nan 0.000 0.447 52 V N -1.988 117.912 119.914 -0.023 0.000 3.129 52 V HA -0.031 4.089 4.120 0.000 0.000 0.259 52 V C 2.258 178.377 176.094 0.043 0.000 1.116 52 V CA 0.682 62.973 62.300 -0.015 0.000 1.127 52 V CB -0.389 31.378 31.823 -0.093 0.000 0.742 52 V HN 0.166 nan 8.190 nan 0.000 0.474 53 C N 1.700 121.004 119.300 0.006 0.000 2.518 53 C HA -0.019 4.441 4.460 0.000 0.000 0.279 53 C C 3.344 178.346 174.990 0.020 0.000 1.279 53 C CA 1.445 60.463 59.018 -0.001 0.000 1.703 53 C CB -0.630 27.059 27.740 -0.084 0.000 2.072 53 C HN 0.813 nan 8.230 nan 0.000 0.487 54 S N 2.530 118.235 115.700 0.008 0.000 2.359 54 S HA -0.149 4.321 4.470 0.000 0.000 0.223 54 S C 1.669 176.295 174.600 0.044 0.000 1.039 54 S CA 1.434 59.645 58.200 0.019 0.000 1.042 54 S CB -0.864 62.347 63.200 0.019 0.000 0.915 54 S HN 0.634 nan 8.310 nan 0.000 0.439 55 A N 0.480 123.331 122.820 0.052 0.000 2.253 55 A HA 0.453 4.773 4.320 0.000 0.000 0.225 55 A C 0.820 178.467 177.584 0.105 0.000 1.521 55 A CA 0.386 52.462 52.037 0.065 0.000 1.494 55 A CB -0.842 18.191 19.000 0.055 0.000 0.804 55 A HN 0.619 nan 8.150 nan 0.000 0.614 56 V N -1.877 118.100 119.914 0.106 0.000 3.869 56 V HA 0.288 4.408 4.120 0.000 0.000 0.310 56 V C 1.195 177.348 176.094 0.098 0.000 1.641 56 V CA 0.357 62.734 62.300 0.129 0.000 1.269 56 V CB -0.096 31.855 31.823 0.213 0.000 0.997 56 V HN 1.286 nan 8.190 nan 0.000 0.435 57 G N 1.287 110.127 108.800 0.067 0.000 2.132 57 G HA2 -0.193 3.767 3.960 0.000 0.000 0.228 57 G HA3 -0.193 3.767 3.960 0.000 0.000 0.228 57 G C -0.037 174.890 174.900 0.045 0.000 1.000 57 G CA 0.248 45.375 45.100 0.046 0.000 0.693 57 G HN 0.418 nan 8.290 nan 0.000 0.515 58 L N 0.335 121.581 121.223 0.038 0.000 2.312 58 L HA 0.306 4.646 4.340 0.000 0.000 0.281 58 L C 0.625 177.465 176.870 -0.050 0.000 1.070 58 L CA -0.524 54.310 54.840 -0.010 0.000 0.805 58 L CB 0.971 42.991 42.059 -0.065 0.000 1.174 58 L HN 0.194 nan 8.230 nan 0.000 0.434 59 N N 2.269 120.910 118.700 -0.099 0.000 2.420 59 N HA 0.303 5.043 4.740 0.000 0.000 0.262 59 N C -0.914 174.469 175.510 -0.211 0.000 1.144 59 N CA -0.069 52.898 53.050 -0.137 0.000 0.952 59 N CB 1.259 39.620 38.487 -0.210 0.000 1.081 59 N HN 0.175 nan 8.380 nan 0.000 0.480 60 V N 4.636 124.509 119.914 -0.069 0.000 2.809 60 V HA 0.385 4.505 4.120 0.000 0.000 0.290 60 V C -1.689 174.439 176.094 0.057 0.000 1.305 60 V CA -0.707 61.536 62.300 -0.094 0.000 0.939 60 V CB 0.671 32.412 31.823 -0.136 0.000 1.081 60 V HN 0.555 nan 8.190 nan 0.000 0.439 61 F N 5.890 125.857 119.950 0.027 0.000 2.561 61 F HA 0.907 5.434 4.527 0.000 0.000 0.321 61 F C -1.100 174.722 175.800 0.035 0.000 1.065 61 F CA -1.481 56.546 58.000 0.046 0.000 0.934 61 F CB 1.698 40.749 39.000 0.086 0.000 1.215 61 F HN 0.479 nan 8.300 nan 0.000 0.471 62 L N 2.478 123.786 121.223 0.142 0.000 2.264 62 L HA 0.428 4.768 4.340 0.000 0.000 0.289 62 L C -0.280 176.665 176.870 0.125 0.000 1.044 62 L CA -0.092 54.771 54.840 0.037 0.000 0.807 62 L CB 1.149 43.230 42.059 0.038 0.000 1.192 62 L HN 0.779 nan 8.230 nan 0.000 0.425 63 E N 5.122 125.352 120.200 0.050 0.000 2.232 63 E HA 0.005 4.355 4.350 0.000 0.000 0.296 63 E C 0.614 177.255 176.600 0.069 0.000 1.372 63 E CA -0.255 56.207 56.400 0.104 0.000 1.527 63 E CB 0.277 30.030 29.700 0.088 0.000 1.424 63 E HN 0.544 nan 8.360 nan 0.000 0.485 64 K N 0.904 121.344 120.400 0.067 0.000 2.229 64 K HA -0.300 4.020 4.320 0.000 0.000 0.211 64 K C 0.677 177.307 176.600 0.049 0.000 1.044 64 K CA 1.767 58.084 56.287 0.050 0.000 0.935 64 K CB -0.227 32.302 32.500 0.048 0.000 0.732 64 K HN 0.203 nan 8.250 nan 0.000 0.478 65 N N 0.218 118.952 118.700 0.056 0.000 2.294 65 N HA 0.036 4.777 4.740 0.000 0.000 0.186 65 N C -0.179 175.368 175.510 0.062 0.000 1.107 65 N CA -0.030 53.051 53.050 0.050 0.000 0.884 65 N CB 0.251 38.763 38.487 0.042 0.000 1.030 65 N HN 0.148 nan 8.380 nan 0.000 0.482 66 K N 1.021 121.469 120.400 0.080 0.000 2.542 66 K HA -0.022 4.298 4.320 0.000 0.000 0.276 66 K C 0.395 177.069 176.600 0.123 0.000 0.963 66 K CA 0.747 57.101 56.287 0.112 0.000 0.975 66 K CB 0.468 33.054 32.500 0.143 0.000 0.901 66 K HN 0.140 nan 8.250 nan 0.000 0.506 67 M N 1.295 120.969 119.600 0.125 0.000 2.572 67 M HA 0.205 4.685 4.480 0.000 0.000 0.299 67 M C -0.739 175.597 176.300 0.060 0.000 1.205 67 M CA -1.080 54.272 55.300 0.088 0.000 0.876 67 M CB 1.647 34.263 32.600 0.026 0.000 1.728 67 M HN 0.354 nan 8.290 nan 0.000 0.458 68 Y N 0.788 120.966 120.300 -0.205 0.000 2.319 68 Y HA 0.195 4.745 4.550 0.000 0.000 0.328 68 Y C 1.082 176.783 175.900 -0.333 0.000 1.133 68 Y CA 0.440 58.215 58.100 -0.542 0.000 1.265 68 Y CB 1.178 39.239 38.460 -0.665 0.000 1.218 68 Y HN 0.816 nan 8.280 nan 0.000 0.508 69 S N 4.877 120.022 115.700 -0.924 0.000 2.377 69 S HA -0.258 4.213 4.470 0.000 0.000 0.224 69 S C 1.404 175.720 174.600 -0.474 0.000 1.042 69 S CA 1.983 59.822 58.200 -0.600 0.000 1.086 69 S CB -0.280 62.568 63.200 -0.586 0.000 0.995 69 S HN 0.749 nan 8.310 nan 0.000 0.428 70 R N 1.504 121.596 120.500 -0.681 0.000 2.389 70 R HA 0.093 4.433 4.340 0.000 0.000 0.210 70 R C 0.197 176.531 176.300 0.055 0.000 1.157 70 R CA 0.304 56.285 56.100 -0.198 0.000 1.169 70 R CB -0.254 30.001 30.300 -0.076 0.000 1.004 70 R HN 0.239 nan 8.270 nan 0.000 0.482 71 E N 1.603 121.813 120.200 0.017 0.000 2.597 71 E HA -0.017 4.334 4.350 0.000 0.000 0.235 71 E C 1.048 177.635 176.600 -0.021 0.000 1.155 71 E CA -0.706 55.723 56.400 0.048 0.000 1.199 71 E CB -0.274 29.431 29.700 0.007 0.000 1.409 71 E HN 0.342 nan 8.360 nan 0.000 0.453 72 W N 2.233 123.551 121.300 0.030 0.000 2.255 72 W HA -0.292 4.368 4.660 0.000 0.000 0.318 72 W C 0.385 176.933 176.519 0.049 0.000 1.277 72 W CA 0.978 58.339 57.345 0.027 0.000 1.286 72 W CB -1.249 28.227 29.460 0.026 0.000 1.132 72 W HN 0.353 nan 8.180 nan 0.000 0.504 73 N N 1.720 119.702 118.700 -1.198 0.000 2.520 73 N HA 0.013 4.753 4.740 0.000 0.000 0.273 73 N C 0.705 175.971 175.510 -0.407 0.000 1.155 73 N CA 0.091 52.499 53.050 -1.069 0.000 0.967 73 N CB 0.842 38.508 38.487 -1.368 0.000 1.092 73 N HN 0.167 nan 8.380 nan 0.000 0.457 74 R N 1.321 121.654 120.500 -0.279 0.000 2.312 74 R HA 0.038 4.378 4.340 0.000 0.000 0.205 74 R C -0.284 175.943 176.300 -0.121 0.000 0.904 74 R CA -0.325 55.691 56.100 -0.139 0.000 1.052 74 R CB 0.055 30.305 30.300 -0.084 0.000 1.014 74 R HN 0.654 nan 8.270 nan 0.000 0.503 75 D N 0.864 121.146 120.400 -0.198 0.000 2.533 75 D HA -0.113 4.527 4.640 0.000 0.000 0.236 75 D C 1.435 177.686 176.300 -0.081 0.000 1.137 75 D CA 0.214 54.103 54.000 -0.186 0.000 0.867 75 D CB 1.317 41.897 40.800 -0.366 0.000 1.170 75 D HN -0.066 nan 8.370 nan 0.000 0.474 76 V N 4.894 124.776 119.914 -0.053 0.000 2.220 76 V HA -0.340 3.780 4.120 0.000 0.000 0.250 76 V C 2.346 178.462 176.094 0.036 0.000 1.053 76 V CA 3.169 65.465 62.300 -0.007 0.000 1.019 76 V CB -0.840 30.976 31.823 -0.011 0.000 0.646 76 V HN 0.932 nan 8.190 nan 0.000 0.455 77 Q N -1.719 118.097 119.800 0.027 0.000 2.407 77 Q HA -0.305 4.035 4.340 0.000 0.000 0.217 77 Q C 1.628 177.786 176.000 0.263 0.000 1.000 77 Q CA 2.756 58.622 55.803 0.104 0.000 0.940 77 Q CB -0.319 28.465 28.738 0.077 0.000 0.930 77 Q HN 0.871 nan 8.270 nan 0.000 0.433 78 Y N -0.098 120.153 120.300 -0.081 0.000 2.485 78 Y HA 0.257 4.807 4.550 0.000 0.000 0.260 78 Y C 0.531 176.387 175.900 -0.075 0.000 1.173 78 Y CA 0.014 58.054 58.100 -0.100 0.000 1.252 78 Y CB 0.452 38.810 38.460 -0.170 0.000 1.123 78 Y HN 0.183 nan 8.280 nan 0.000 0.524 79 R N -1.356 119.194 120.500 0.083 0.000 2.855 79 R HA 0.785 5.125 4.340 0.000 0.000 0.266 79 R C -0.360 175.972 176.300 0.053 0.000 1.034 79 R CA -0.372 55.762 56.100 0.056 0.000 0.944 79 R CB 1.885 32.213 30.300 0.047 0.000 1.219 79 R HN 0.086 nan 8.270 nan 0.000 0.474 80 G N 0.451 109.295 108.800 0.074 0.000 2.371 80 G HA2 0.103 4.063 3.960 0.000 0.000 0.663 80 G HA3 0.103 4.063 3.960 0.000 0.000 0.663 80 G C -1.710 173.233 174.900 0.072 0.000 1.311 80 G CA -0.440 44.697 45.100 0.061 0.000 0.985 80 G HN 0.807 nan 8.290 nan 0.000 0.566 81 R N -1.052 119.449 120.500 0.003 0.000 2.594 81 R HA 0.628 4.968 4.340 0.000 0.000 0.265 81 R C -1.364 174.840 176.300 -0.159 0.000 1.070 81 R CA -0.719 55.317 56.100 -0.107 0.000 0.909 81 R CB 2.001 32.203 30.300 -0.162 0.000 1.243 81 R HN 0.838 nan 8.270 nan 0.000 0.455 82 V N 3.954 123.744 119.914 -0.207 0.000 2.581 82 V HA 0.630 4.750 4.120 0.000 0.000 0.303 82 V C -0.251 175.653 176.094 -0.316 0.000 1.041 82 V CA -0.823 61.334 62.300 -0.239 0.000 0.907 82 V CB 1.824 33.547 31.823 -0.168 0.000 0.994 82 V HN 0.685 nan 8.190 nan 0.000 0.442 83 R N 2.850 123.067 120.500 -0.471 0.000 2.439 83 R HA 0.678 5.018 4.340 0.000 0.000 0.310 83 R C -1.170 174.904 176.300 -0.377 0.000 0.955 83 R CA -0.552 55.270 56.100 -0.464 0.000 0.853 83 R CB 2.086 31.871 30.300 -0.857 0.000 1.171 83 R HN 0.627 nan 8.270 nan 0.000 0.449 84 V N -0.320 119.432 119.914 -0.271 0.000 2.604 84 V HA 0.370 4.490 4.120 0.000 0.000 0.305 84 V C -0.170 175.658 176.094 -0.443 0.000 1.043 84 V CA -1.042 61.056 62.300 -0.335 0.000 0.888 84 V CB 1.912 33.584 31.823 -0.252 0.000 0.995 84 V HN 0.778 nan 8.190 nan 0.000 0.429 85 Q N 3.092 122.464 119.800 -0.715 0.000 2.323 85 Q HA 0.392 4.732 4.340 0.000 0.000 0.257 85 Q C -0.029 175.831 176.000 -0.234 0.000 1.022 85 Q CA -0.255 55.154 55.803 -0.657 0.000 0.919 85 Q CB 1.299 29.565 28.738 -0.786 0.000 1.220 85 Q HN 0.965 nan 8.270 nan 0.000 0.427 86 L N 3.153 124.316 121.223 -0.100 0.000 2.062 86 L HA 0.070 4.410 4.340 0.000 0.000 0.202 86 L C 0.518 177.391 176.870 0.005 0.000 1.079 86 L CA 1.054 55.880 54.840 -0.023 0.000 0.755 86 L CB -0.004 42.057 42.059 0.003 0.000 0.913 86 L HN 0.520 nan 8.230 nan 0.000 0.445 87 K N 0.121 120.538 120.400 0.029 0.000 2.185 87 K HA 0.354 4.675 4.320 0.000 0.000 0.240 87 K C -0.783 175.849 176.600 0.054 0.000 0.983 87 K CA -0.571 55.739 56.287 0.039 0.000 0.873 87 K CB 1.208 33.734 32.500 0.043 0.000 1.118 87 K HN 0.021 nan 8.250 nan 0.000 0.441 88 Q N 1.605 121.431 119.800 0.043 0.000 2.303 88 Q HA 0.016 4.356 4.340 0.000 0.000 0.257 88 Q C 0.326 176.357 176.000 0.052 0.000 0.941 88 Q CA -0.223 55.609 55.803 0.049 0.000 0.931 88 Q CB 1.579 30.336 28.738 0.031 0.000 1.215 88 Q HN 0.606 nan 8.270 nan 0.000 0.437 89 E N 2.937 123.176 120.200 0.065 0.000 2.332 89 E HA -0.342 4.008 4.350 0.000 0.000 0.223 89 E C 1.001 177.624 176.600 0.038 0.000 1.095 89 E CA 2.664 59.097 56.400 0.055 0.000 0.897 89 E CB -0.021 29.709 29.700 0.048 0.000 0.763 89 E HN 0.885 nan 8.360 nan 0.000 0.464 90 D N -2.573 117.845 120.400 0.031 0.000 2.263 90 D HA -0.036 4.604 4.640 0.000 0.000 0.208 90 D C 1.560 177.873 176.300 0.022 0.000 0.971 90 D CA 1.478 55.491 54.000 0.022 0.000 0.867 90 D CB -0.091 40.720 40.800 0.018 0.000 0.929 90 D HN 0.382 nan 8.370 nan 0.000 0.492 91 G N -0.882 107.935 108.800 0.027 0.000 2.218 91 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 91 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 91 G C 0.368 175.280 174.900 0.020 0.000 0.994 91 G CA 0.036 45.152 45.100 0.025 0.000 0.637 91 G HN 0.399 nan 8.290 nan 0.000 0.505 92 S N 2.097 117.807 115.700 0.016 0.000 2.552 92 S HA 0.441 4.911 4.470 0.000 0.000 0.289 92 S C 0.921 175.527 174.600 0.009 0.000 1.304 92 S CA -0.156 58.049 58.200 0.008 0.000 1.063 92 S CB 0.539 63.742 63.200 0.005 0.000 0.848 92 S HN 0.492 nan 8.310 nan 0.000 0.499 93 L N 2.628 123.851 121.223 0.001 0.000 2.410 93 L HA 0.139 4.479 4.340 0.000 0.000 0.273 93 L C 1.260 178.127 176.870 -0.006 0.000 1.144 93 L CA -0.614 54.227 54.840 0.001 0.000 0.863 93 L CB -0.343 41.712 42.059 -0.008 0.000 1.140 93 L HN 0.803 nan 8.230 nan 0.000 0.463 94 C N 3.506 122.808 119.300 0.003 0.000 2.413 94 C HA -0.047 4.413 4.460 0.000 0.000 0.277 94 C C 1.321 176.301 174.990 -0.018 0.000 1.265 94 C CA 0.472 59.489 59.018 -0.001 0.000 1.752 94 C CB -0.602 27.139 27.740 0.002 0.000 1.998 94 C HN 0.587 nan 8.230 nan 0.000 0.489 95 L N 1.115 122.323 121.223 -0.027 0.000 2.492 95 L HA 0.196 4.536 4.340 0.000 0.000 0.258 95 L C 1.191 177.933 176.870 -0.213 0.000 1.028 95 L CA -0.277 54.489 54.840 -0.123 0.000 0.900 95 L CB 1.335 43.301 42.059 -0.155 0.000 1.191 95 L HN 0.183 nan 8.230 nan 0.000 0.459 96 V N 0.732 120.548 119.914 -0.164 0.000 2.392 96 V HA -0.399 3.722 4.120 0.000 0.000 0.270 96 V C 1.941 177.899 176.094 -0.227 0.000 1.148 96 V CA 2.687 64.894 62.300 -0.156 0.000 1.124 96 V CB -1.055 30.687 31.823 -0.134 0.000 0.734 96 V HN 1.052 nan 8.190 nan 0.000 0.457 97 Q N -0.593 118.947 119.800 -0.432 0.000 2.435 97 Q HA 0.106 4.446 4.340 0.000 0.000 0.207 97 Q C 0.500 176.160 176.000 -0.567 0.000 0.956 97 Q CA 0.903 56.352 55.803 -0.590 0.000 0.917 97 Q CB -0.193 28.013 28.738 -0.888 0.000 0.997 97 Q HN 0.659 nan 8.270 nan 0.000 0.497 98 F N 1.046 120.938 119.950 -0.098 0.000 2.438 98 F HA 0.428 4.955 4.527 0.000 0.000 0.315 98 F C -2.053 173.709 175.800 -0.063 0.000 1.258 98 F CA -3.195 54.753 58.000 -0.086 0.000 1.180 98 F CB 1.124 40.063 39.000 -0.101 0.000 1.412 98 F HN -0.075 nan 8.300 nan 0.000 0.544 99 P HA -0.069 nan 4.420 nan 0.000 0.213 99 P C 0.537 177.862 177.300 0.041 0.000 1.170 99 P CA 1.242 64.365 63.100 0.039 0.000 0.893 99 P CB 0.198 31.907 31.700 0.014 0.000 0.784 100 S N -1.380 114.345 115.700 0.041 0.000 2.719 100 S HA 0.341 4.812 4.470 0.000 0.000 0.285 100 S C 1.213 175.811 174.600 -0.004 0.000 1.137 100 S CA -0.767 57.440 58.200 0.013 0.000 1.012 100 S CB 1.016 64.218 63.200 0.003 0.000 1.134 100 S HN -0.069 nan 8.310 nan 0.000 0.544 101 R N 0.283 120.758 120.500 -0.042 0.000 2.075 101 R HA 0.033 4.373 4.340 0.000 0.000 0.226 101 R C 2.142 178.383 176.300 -0.099 0.000 1.114 101 R CA 1.028 57.074 56.100 -0.091 0.000 0.972 101 R CB -0.538 29.684 30.300 -0.130 0.000 0.869 101 R HN 0.597 nan 8.270 nan 0.000 0.437 102 K N 1.548 121.902 120.400 -0.076 0.000 2.034 102 K HA -0.209 4.111 4.320 0.000 0.000 0.214 102 K C 2.174 178.765 176.600 -0.015 0.000 1.051 102 K CA 2.278 58.532 56.287 -0.057 0.000 0.931 102 K CB -0.348 32.134 32.500 -0.031 0.000 0.715 102 K HN 0.219 nan 8.250 nan 0.000 0.446 103 S N -0.342 115.372 115.700 0.024 0.000 2.390 103 S HA -0.258 4.212 4.470 0.000 0.000 0.234 103 S C 2.043 176.690 174.600 0.078 0.000 1.063 103 S CA 2.035 60.297 58.200 0.104 0.000 1.108 103 S CB -1.247 62.058 63.200 0.174 0.000 0.975 103 S HN 0.101 nan 8.310 nan 0.000 0.442 104 V N 2.554 122.428 119.914 -0.066 0.000 2.244 104 V HA -0.187 3.933 4.120 0.000 0.000 0.244 104 V C 2.723 178.764 176.094 -0.088 0.000 1.042 104 V CA 2.289 64.461 62.300 -0.214 0.000 1.006 104 V CB -0.925 30.736 31.823 -0.268 0.000 0.641 104 V HN 0.477 nan 8.190 nan 0.000 0.446 105 M N -0.602 118.945 119.600 -0.088 0.000 2.151 105 M HA -0.293 4.187 4.480 0.000 0.000 0.256 105 M C 2.246 178.531 176.300 -0.026 0.000 1.072 105 M CA 2.185 57.444 55.300 -0.068 0.000 1.090 105 M CB -0.797 31.747 32.600 -0.093 0.000 1.294 105 M HN 0.260 nan 8.290 nan 0.000 0.415 106 L N -1.457 119.771 121.223 0.009 0.000 1.971 106 L HA -0.277 4.063 4.340 0.000 0.000 0.215 106 L C 2.611 179.522 176.870 0.068 0.000 1.072 106 L CA 1.718 56.581 54.840 0.038 0.000 0.758 106 L CB -1.016 41.081 42.059 0.062 0.000 0.889 106 L HN 0.255 nan 8.230 nan 0.000 0.433 107 Y N 0.888 121.185 120.300 -0.005 0.000 2.014 107 Y HA -0.406 4.144 4.550 0.000 0.000 0.272 107 Y C 2.507 178.388 175.900 -0.031 0.000 1.164 107 Y CA 1.601 59.709 58.100 0.012 0.000 1.114 107 Y CB -0.780 37.698 38.460 0.029 0.000 0.961 107 Y HN 0.147 nan 8.280 nan 0.000 0.489 108 A N 0.453 123.170 122.820 -0.172 0.000 1.986 108 A HA -0.162 4.158 4.320 0.000 0.000 0.220 108 A C 2.441 179.903 177.584 -0.203 0.000 1.171 108 A CA 2.166 54.048 52.037 -0.257 0.000 0.640 108 A CB -1.593 17.324 19.000 -0.138 0.000 0.811 108 A HN 0.713 nan 8.150 nan 0.000 0.451 109 A N -0.158 122.588 122.820 -0.123 0.000 1.978 109 A HA -0.185 4.135 4.320 0.000 0.000 0.220 109 A C 1.804 179.326 177.584 -0.103 0.000 1.170 109 A CA 1.674 53.659 52.037 -0.086 0.000 0.636 109 A CB -0.393 18.580 19.000 -0.045 0.000 0.810 109 A HN 0.699 nan 8.150 nan 0.000 0.448 110 E N -1.622 118.490 120.200 -0.146 0.000 2.476 110 E HA 0.095 4.445 4.350 0.000 0.000 0.199 110 E C 1.223 177.719 176.600 -0.173 0.000 1.021 110 E CA -0.019 56.306 56.400 -0.125 0.000 0.907 110 E CB 0.107 29.763 29.700 -0.073 0.000 0.974 110 E HN 0.448 nan 8.360 nan 0.000 0.489 111 M N 0.264 119.697 119.600 -0.279 0.000 2.556 111 M HA 0.119 4.599 4.480 0.000 0.000 0.264 111 M C 2.234 178.440 176.300 -0.157 0.000 1.163 111 M CA 0.569 55.712 55.300 -0.262 0.000 1.186 111 M CB -0.491 31.845 32.600 -0.441 0.000 1.321 111 M HN 0.077 nan 8.290 nan 0.000 0.485 112 I N 1.439 121.920 120.570 -0.148 0.000 2.074 112 I HA -0.282 3.888 4.170 0.000 0.000 0.238 112 I C -0.581 175.496 176.117 -0.066 0.000 1.037 112 I CA 1.954 63.198 61.300 -0.094 0.000 1.301 112 I CB -2.462 35.489 38.000 -0.081 0.000 1.016 112 I HN 0.130 nan 8.210 nan 0.000 0.400 113 P HA -0.182 nan 4.420 nan 0.000 0.225 113 P C 1.092 178.369 177.300 -0.037 0.000 1.141 113 P CA 1.589 64.664 63.100 -0.041 0.000 0.774 113 P CB -0.139 31.538 31.700 -0.037 0.000 0.760 114 K N -1.534 118.837 120.400 -0.049 0.000 2.287 114 K HA 0.123 4.443 4.320 0.000 0.000 0.199 114 K C 1.052 177.634 176.600 -0.031 0.000 1.061 114 K CA -0.196 56.067 56.287 -0.039 0.000 0.976 114 K CB -0.298 32.172 32.500 -0.050 0.000 0.898 114 K HN 0.062 nan 8.250 nan 0.000 0.492 115 L N 0.000 121.201 121.223 -0.037 0.000 2.949 115 L HA 0.000 4.340 4.340 0.000 0.000 0.249 115 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 115 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502