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 1fjg_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 R N -0.273 120.175 120.500 -0.087 0.000 2.764 2 R HA 0.610 4.950 4.340 0.000 0.000 0.270 2 R C -1.416 174.618 176.300 -0.444 0.000 1.014 2 R CA -1.122 54.802 56.100 -0.294 0.000 0.904 2 R CB 2.235 32.266 30.300 -0.448 0.000 1.236 2 R HN 0.493 nan 8.270 nan 0.000 0.466 3 R N 1.566 121.800 120.500 -0.445 0.000 2.202 3 R HA 0.293 4.633 4.340 0.000 0.000 0.334 3 R C -1.004 175.012 176.300 -0.474 0.000 1.036 3 R CA -0.049 55.851 56.100 -0.334 0.000 0.878 3 R CB 0.485 30.680 30.300 -0.175 0.000 1.067 3 R HN 0.413 nan 8.270 nan 0.000 0.457 4 Y N 0.615 120.882 120.300 -0.055 0.000 2.567 4 Y HA 0.318 4.868 4.550 0.000 0.000 0.333 4 Y C 0.225 176.045 175.900 -0.134 0.000 1.106 4 Y CA -0.954 57.104 58.100 -0.070 0.000 1.157 4 Y CB 1.674 40.098 38.460 -0.060 0.000 1.277 4 Y HN 0.371 nan 8.280 nan 0.000 0.490 5 E N 1.030 121.256 120.200 0.043 0.000 2.216 5 E HA 0.462 4.812 4.350 0.000 0.000 0.260 5 E C -1.626 174.901 176.600 -0.123 0.000 0.880 5 E CA -0.624 55.666 56.400 -0.183 0.000 0.765 5 E CB 2.060 31.673 29.700 -0.145 0.000 1.174 5 E HN 0.266 nan 8.360 nan 0.000 0.417 6 V N 4.013 123.823 119.914 -0.174 0.000 2.350 6 V HA 0.233 4.353 4.120 0.000 0.000 0.276 6 V C 0.067 176.121 176.094 -0.067 0.000 1.028 6 V CA -0.832 61.431 62.300 -0.062 0.000 0.860 6 V CB 0.807 32.646 31.823 0.027 0.000 0.990 6 V HN 0.592 nan 8.190 nan 0.000 0.453 7 N N 5.175 123.881 118.700 0.011 0.000 2.430 7 N HA 0.684 5.424 4.740 0.000 0.000 0.292 7 N C -0.925 174.616 175.510 0.052 0.000 1.051 7 N CA -0.322 52.776 53.050 0.081 0.000 0.917 7 N CB 2.636 41.220 38.487 0.162 0.000 1.164 7 N HN 0.525 nan 8.380 nan 0.000 0.484 8 I N 1.392 121.982 120.570 0.032 0.000 2.607 8 I HA 0.305 4.475 4.170 0.000 0.000 0.290 8 I C -0.866 175.203 176.117 -0.079 0.000 1.129 8 I CA -0.895 60.403 61.300 -0.004 0.000 1.042 8 I CB 2.411 40.429 38.000 0.030 0.000 1.242 8 I HN 0.002 nan 8.210 nan 0.000 0.421 9 V N 6.406 126.225 119.914 -0.159 0.000 2.483 9 V HA 0.561 4.681 4.120 0.000 0.000 0.297 9 V C -0.457 175.520 176.094 -0.194 0.000 1.027 9 V CA -0.560 61.520 62.300 -0.365 0.000 0.855 9 V CB 1.521 32.950 31.823 -0.657 0.000 0.995 9 V HN 0.501 nan 8.190 nan 0.000 0.424 10 L N 1.437 122.596 121.223 -0.108 0.000 2.257 10 L HA 0.693 5.033 4.340 0.000 0.000 0.257 10 L C 0.167 177.028 176.870 -0.016 0.000 1.033 10 L CA -1.152 53.670 54.840 -0.030 0.000 0.835 10 L CB 0.691 42.771 42.059 0.035 0.000 1.398 10 L HN 0.376 nan 8.230 nan 0.000 0.429 11 N N 2.477 121.164 118.700 -0.021 0.000 2.236 11 N HA -0.037 4.703 4.740 0.000 0.000 0.274 11 N C -1.682 173.807 175.510 -0.034 0.000 1.339 11 N CA -0.423 52.609 53.050 -0.030 0.000 0.845 11 N CB 0.724 39.192 38.487 -0.032 0.000 1.091 11 N HN 0.573 nan 8.380 nan 0.000 0.489 12 P HA 0.015 nan 4.420 nan 0.000 0.245 12 P C -0.306 176.960 177.300 -0.057 0.000 1.212 12 P CA 0.554 63.648 63.100 -0.010 0.000 0.774 12 P CB 0.355 32.075 31.700 0.035 0.000 0.999 13 N N 0.296 118.962 118.700 -0.056 0.000 2.320 13 N HA 0.153 4.893 4.740 0.000 0.000 0.237 13 N C 0.240 175.706 175.510 -0.072 0.000 1.129 13 N CA 0.010 53.027 53.050 -0.054 0.000 0.854 13 N CB 0.378 38.845 38.487 -0.033 0.000 1.083 13 N HN 0.280 nan 8.380 nan 0.000 0.504 14 L N 1.476 122.630 121.223 -0.116 0.000 2.292 14 L HA 0.201 4.541 4.340 0.000 0.000 0.284 14 L C 0.199 176.995 176.870 -0.123 0.000 1.065 14 L CA -0.911 53.859 54.840 -0.117 0.000 0.806 14 L CB 0.751 42.724 42.059 -0.143 0.000 1.175 14 L HN 0.104 nan 8.230 nan 0.000 0.431 15 D N 1.043 121.394 120.400 -0.081 0.000 2.344 15 D HA 0.012 4.652 4.640 0.000 0.000 0.244 15 D C 0.736 176.994 176.300 -0.070 0.000 1.134 15 D CA -0.615 53.345 54.000 -0.066 0.000 0.930 15 D CB 0.763 41.538 40.800 -0.041 0.000 1.175 15 D HN 0.377 nan 8.370 nan 0.000 0.437 16 Q N 1.150 120.916 119.800 -0.057 0.000 2.290 16 Q HA -0.248 4.092 4.340 0.000 0.000 0.211 16 Q C 1.408 177.390 176.000 -0.029 0.000 0.991 16 Q CA 2.013 57.791 55.803 -0.043 0.000 0.893 16 Q CB -0.434 28.291 28.738 -0.022 0.000 0.913 16 Q HN 0.559 nan 8.270 nan 0.000 0.428 17 S N -0.336 115.348 115.700 -0.026 0.000 2.335 17 S HA -0.135 4.335 4.470 0.000 0.000 0.217 17 S C 1.811 176.401 174.600 -0.018 0.000 1.032 17 S CA 1.143 59.334 58.200 -0.016 0.000 0.985 17 S CB -0.289 62.903 63.200 -0.014 0.000 0.896 17 S HN 0.501 nan 8.310 nan 0.000 0.445 18 Q N 0.912 120.694 119.800 -0.029 0.000 2.061 18 Q HA -0.101 4.239 4.340 0.000 0.000 0.204 18 Q C 2.316 178.296 176.000 -0.033 0.000 0.984 18 Q CA 1.369 57.154 55.803 -0.030 0.000 0.846 18 Q CB -0.442 28.272 28.738 -0.040 0.000 0.902 18 Q HN 0.464 nan 8.270 nan 0.000 0.421 19 L N 0.256 121.441 121.223 -0.063 0.000 1.989 19 L HA -0.197 4.143 4.340 0.000 0.000 0.211 19 L C 2.210 179.080 176.870 0.000 0.000 1.071 19 L CA 1.629 56.423 54.840 -0.076 0.000 0.749 19 L CB -0.377 41.577 42.059 -0.175 0.000 0.890 19 L HN 0.221 nan 8.230 nan 0.000 0.431 20 A N -0.563 122.261 122.820 0.006 0.000 2.121 20 A HA -0.155 4.165 4.320 0.000 0.000 0.218 20 A C 2.058 179.662 177.584 0.033 0.000 1.154 20 A CA 1.455 53.512 52.037 0.034 0.000 0.679 20 A CB -0.633 18.382 19.000 0.025 0.000 0.795 20 A HN 0.546 nan 8.150 nan 0.000 0.458 21 L N -0.254 120.980 121.223 0.019 0.000 2.023 21 L HA -0.051 4.289 4.340 0.000 0.000 0.205 21 L C 2.033 178.920 176.870 0.029 0.000 1.073 21 L CA 2.237 57.087 54.840 0.018 0.000 0.745 21 L CB -0.666 41.397 42.059 0.007 0.000 0.900 21 L HN 0.303 nan 8.230 nan 0.000 0.435 22 E N 0.465 120.686 120.200 0.034 0.000 2.110 22 E HA -0.218 4.132 4.350 0.000 0.000 0.193 22 E C 2.088 178.734 176.600 0.076 0.000 0.988 22 E CA 1.210 57.640 56.400 0.050 0.000 0.804 22 E CB -0.303 29.428 29.700 0.052 0.000 0.745 22 E HN 0.593 nan 8.360 nan 0.000 0.458 23 K N 0.625 121.084 120.400 0.098 0.000 2.360 23 K HA -0.151 4.169 4.320 0.000 0.000 0.201 23 K C 1.968 178.609 176.600 0.069 0.000 1.046 23 K CA 0.889 57.255 56.287 0.132 0.000 0.945 23 K CB 0.095 32.693 32.500 0.164 0.000 0.750 23 K HN -0.027 nan 8.250 nan 0.000 0.464 24 E N 1.483 121.710 120.200 0.045 0.000 2.060 24 E HA -0.028 4.322 4.350 0.000 0.000 0.189 24 E C 1.678 178.285 176.600 0.011 0.000 0.974 24 E CA 0.833 57.245 56.400 0.020 0.000 0.808 24 E CB -0.047 29.664 29.700 0.018 0.000 0.768 24 E HN 0.173 nan 8.360 nan 0.000 0.453 25 I N 0.645 121.228 120.570 0.022 0.000 2.286 25 I HA -0.245 3.925 4.170 0.000 0.000 0.248 25 I C 2.273 178.404 176.117 0.023 0.000 1.115 25 I CA 0.908 62.221 61.300 0.021 0.000 1.392 25 I CB -0.313 37.704 38.000 0.028 0.000 1.065 25 I HN 0.164 nan 8.210 nan 0.000 0.418 26 I N 0.236 120.824 120.570 0.030 0.000 2.142 26 I HA -0.288 3.882 4.170 0.000 0.000 0.240 26 I C 2.757 178.840 176.117 -0.056 0.000 1.078 26 I CA 1.255 62.568 61.300 0.021 0.000 1.343 26 I CB -0.444 37.607 38.000 0.085 0.000 1.046 26 I HN 0.298 nan 8.210 nan 0.000 0.405 27 Q N 0.612 120.359 119.800 -0.088 0.000 2.077 27 Q HA -0.226 4.114 4.340 0.000 0.000 0.206 27 Q C 2.324 178.282 176.000 -0.069 0.000 0.989 27 Q CA 1.691 57.419 55.803 -0.125 0.000 0.853 27 Q CB -0.477 28.206 28.738 -0.092 0.000 0.907 27 Q HN 0.505 nan 8.270 nan 0.000 0.418 28 R N 0.032 120.512 120.500 -0.034 0.000 2.081 28 R HA -0.082 4.258 4.340 0.000 0.000 0.235 28 R C 2.293 178.590 176.300 -0.005 0.000 1.131 28 R CA 1.056 57.142 56.100 -0.024 0.000 0.960 28 R CB -0.379 29.912 30.300 -0.016 0.000 0.856 28 R HN 0.245 nan 8.270 nan 0.000 0.436 29 A N 1.623 124.461 122.820 0.030 0.000 1.849 29 A HA -0.203 4.117 4.320 0.000 0.000 0.217 29 A C 2.212 179.897 177.584 0.169 0.000 1.202 29 A CA 1.394 53.505 52.037 0.123 0.000 0.629 29 A CB -0.884 18.183 19.000 0.111 0.000 0.834 29 A HN 0.197 nan 8.150 nan 0.000 0.447 30 L N -0.751 120.507 121.223 0.059 0.000 1.978 30 L HA -0.293 4.047 4.340 0.000 0.000 0.218 30 L C 2.833 179.735 176.870 0.053 0.000 1.075 30 L CA 1.874 56.736 54.840 0.036 0.000 0.767 30 L CB -0.842 41.165 42.059 -0.085 0.000 0.890 30 L HN 0.434 nan 8.230 nan 0.000 0.434 31 E N 0.498 120.696 120.200 -0.003 0.000 2.026 31 E HA -0.267 4.083 4.350 0.000 0.000 0.206 31 E C 1.767 178.345 176.600 -0.038 0.000 1.028 31 E CA 1.778 58.166 56.400 -0.021 0.000 0.845 31 E CB -0.812 28.865 29.700 -0.039 0.000 0.772 31 E HN 0.600 nan 8.360 nan 0.000 0.462 32 N N -0.493 118.153 118.700 -0.091 0.000 2.580 32 N HA -0.189 4.551 4.740 0.000 0.000 0.193 32 N C 0.354 175.616 175.510 -0.413 0.000 1.075 32 N CA 0.406 53.308 53.050 -0.247 0.000 0.921 32 N CB -0.115 38.178 38.487 -0.324 0.000 0.950 32 N HN 0.221 nan 8.380 nan 0.000 0.449 33 Y N -0.766 119.516 120.300 -0.030 0.000 2.713 33 Y HA 0.264 4.814 4.550 0.000 0.000 0.269 33 Y C 1.255 177.142 175.900 -0.022 0.000 1.106 33 Y CA -0.588 57.495 58.100 -0.028 0.000 1.174 33 Y CB 0.824 39.262 38.460 -0.037 0.000 1.186 33 Y HN -0.044 nan 8.280 nan 0.000 0.555 34 G N 0.948 109.787 108.800 0.066 0.000 2.269 34 G HA2 -0.308 3.652 3.960 0.000 0.000 0.277 34 G HA3 -0.308 3.652 3.960 0.000 0.000 0.277 34 G C 0.331 175.265 174.900 0.057 0.000 1.008 34 G CA 0.354 45.484 45.100 0.049 0.000 0.774 34 G HN 0.634 nan 8.290 nan 0.000 0.511 35 A N 0.163 123.020 122.820 0.062 0.000 2.350 35 A HA 0.645 4.965 4.320 0.000 0.000 0.293 35 A C 0.784 178.375 177.584 0.013 0.000 1.231 35 A CA 0.057 52.121 52.037 0.044 0.000 0.883 35 A CB 0.235 19.256 19.000 0.034 0.000 1.133 35 A HN 0.713 nan 8.150 nan 0.000 0.533 36 R N 3.876 124.387 120.500 0.017 0.000 2.204 36 R HA 0.395 4.735 4.340 0.000 0.000 0.341 36 R C -1.172 175.126 176.300 -0.003 0.000 1.035 36 R CA -0.432 55.669 56.100 0.002 0.000 0.887 36 R CB 0.431 30.736 30.300 0.008 0.000 1.114 36 R HN 0.421 nan 8.270 nan 0.000 0.473 37 V N 5.936 125.839 119.914 -0.019 0.000 2.434 37 V HA -0.053 4.067 4.120 0.000 0.000 0.281 37 V C 1.215 177.315 176.094 0.011 0.000 1.005 37 V CA 0.624 62.918 62.300 -0.011 0.000 1.089 37 V CB 0.694 32.501 31.823 -0.026 0.000 0.978 37 V HN 0.913 nan 8.190 nan 0.000 0.474 38 E N 4.008 124.214 120.200 0.010 0.000 2.112 38 E HA -0.010 4.340 4.350 0.000 0.000 0.190 38 E C 0.652 177.284 176.600 0.053 0.000 0.979 38 E CA 0.768 57.182 56.400 0.022 0.000 0.814 38 E CB 0.319 30.025 29.700 0.010 0.000 0.762 38 E HN 0.837 nan 8.360 nan 0.000 0.460 39 K N -1.238 119.205 120.400 0.072 0.000 2.642 39 K HA 0.489 4.809 4.320 0.000 0.000 0.290 39 K C -1.675 175.046 176.600 0.201 0.000 1.006 39 K CA -0.766 55.604 56.287 0.138 0.000 0.869 39 K CB 2.077 34.681 32.500 0.174 0.000 1.499 39 K HN -0.075 nan 8.250 nan 0.000 0.403 40 V N 0.402 120.476 119.914 0.267 0.000 2.925 40 V HA 0.569 4.689 4.120 0.000 0.000 0.311 40 V C -1.740 174.546 176.094 0.321 0.000 1.104 40 V CA -0.272 62.231 62.300 0.338 0.000 0.954 40 V CB 2.200 34.233 31.823 0.349 0.000 1.022 40 V HN 0.919 nan 8.190 nan 0.000 0.427 41 E N 3.160 123.573 120.200 0.356 0.000 2.317 41 E HA 0.521 4.871 4.350 0.000 0.000 0.270 41 E C -1.446 175.183 176.600 0.049 0.000 0.885 41 E CA -0.606 55.880 56.400 0.143 0.000 0.760 41 E CB 2.662 32.342 29.700 -0.034 0.000 1.227 41 E HN 0.715 nan 8.360 nan 0.000 0.434 42 E N 3.842 124.027 120.200 -0.026 0.000 2.761 42 E HA 0.094 4.444 4.350 0.000 0.000 0.266 42 E C 0.284 176.807 176.600 -0.128 0.000 1.097 42 E CA -0.158 56.188 56.400 -0.090 0.000 0.773 42 E CB 0.385 30.064 29.700 -0.036 0.000 1.453 42 E HN 0.375 nan 8.360 nan 0.000 0.388 43 L N 2.193 123.321 121.223 -0.157 0.000 2.201 43 L HA 0.085 4.425 4.340 0.000 0.000 0.212 43 L C 1.456 178.235 176.870 -0.152 0.000 1.105 43 L CA 2.053 56.801 54.840 -0.152 0.000 0.775 43 L CB -2.136 39.810 42.059 -0.189 0.000 0.913 43 L HN 0.787 nan 8.230 nan 0.000 0.440 44 G N -0.110 108.486 108.800 -0.341 0.000 2.512 44 G HA2 -0.288 3.672 3.960 0.000 0.000 0.254 44 G HA3 -0.288 3.672 3.960 0.000 0.000 0.254 44 G C -0.058 174.799 174.900 -0.072 0.000 1.199 44 G CA -0.259 44.559 45.100 -0.470 0.000 0.941 44 G HN 0.140 nan 8.290 nan 0.000 0.569 45 L N 1.243 122.624 121.223 0.264 0.000 2.455 45 L HA 0.461 4.801 4.340 0.000 0.000 0.272 45 L C 1.135 178.106 176.870 0.168 0.000 1.174 45 L CA 0.327 55.328 54.840 0.269 0.000 0.869 45 L CB 0.312 42.505 42.059 0.222 0.000 1.130 45 L HN 0.567 nan 8.230 nan 0.000 0.474 46 R N 2.925 123.561 120.500 0.227 0.000 2.740 46 R HA 0.439 4.779 4.340 0.000 0.000 0.273 46 R C -1.048 175.338 176.300 0.142 0.000 0.998 46 R CA -1.231 54.941 56.100 0.119 0.000 0.900 46 R CB 2.017 32.280 30.300 -0.062 0.000 1.223 46 R HN 0.443 nan 8.270 nan 0.000 0.466 47 R N 2.534 123.063 120.500 0.050 0.000 2.288 47 R HA 0.215 4.555 4.340 0.000 0.000 0.330 47 R C 0.202 176.522 176.300 0.033 0.000 1.069 47 R CA -0.131 55.992 56.100 0.038 0.000 0.941 47 R CB -0.362 29.944 30.300 0.011 0.000 0.998 47 R HN 0.450 nan 8.270 nan 0.000 0.452 48 L N 1.414 122.657 121.223 0.033 0.000 2.464 48 L HA 0.115 4.455 4.340 0.000 0.000 0.264 48 L C 1.615 178.448 176.870 -0.062 0.000 1.199 48 L CA -0.137 54.680 54.840 -0.038 0.000 0.818 48 L CB 0.530 42.503 42.059 -0.144 0.000 1.102 48 L HN 0.631 nan 8.230 nan 0.000 0.473 49 A N 2.086 124.849 122.820 -0.095 0.000 2.067 49 A HA 0.026 4.346 4.320 0.000 0.000 0.217 49 A C 0.139 177.822 177.584 0.165 0.000 1.156 49 A CA 0.914 52.988 52.037 0.061 0.000 0.683 49 A CB -0.210 18.897 19.000 0.178 0.000 0.808 49 A HN 0.705 nan 8.150 nan 0.000 0.455 50 Y N -3.724 116.602 120.300 0.043 0.000 2.592 50 Y HA 0.619 5.169 4.550 0.000 0.000 0.334 50 Y C -3.193 172.728 175.900 0.035 0.000 1.136 50 Y CA -3.403 54.717 58.100 0.033 0.000 1.042 50 Y CB 0.242 38.718 38.460 0.027 0.000 1.325 50 Y HN -0.109 nan 8.280 nan 0.000 0.457 51 P HA 0.175 nan 4.420 nan 0.000 0.266 51 P C -0.636 176.709 177.300 0.075 0.000 1.193 51 P CA 0.463 63.600 63.100 0.061 0.000 0.770 51 P CB 1.443 33.194 31.700 0.084 0.000 0.836 52 I N 1.172 121.739 120.570 -0.005 0.000 2.497 52 I HA 0.340 4.510 4.170 0.000 0.000 0.284 52 I C 0.039 176.159 176.117 0.004 0.000 1.060 52 I CA -0.769 60.536 61.300 0.008 0.000 1.071 52 I CB 1.487 39.438 38.000 -0.083 0.000 1.216 52 I HN 0.564 nan 8.210 nan 0.000 0.442 53 A N 6.013 128.850 122.820 0.028 0.000 2.815 53 A HA -0.194 4.126 4.320 0.000 0.000 0.292 53 A C 1.263 178.854 177.584 0.012 0.000 1.457 53 A CA 1.019 53.065 52.037 0.014 0.000 0.735 53 A CB -1.306 17.692 19.000 -0.002 0.000 1.056 53 A HN 0.870 nan 8.150 nan 0.000 0.474 54 K N -1.435 118.979 120.400 0.024 0.000 3.518 54 K HA -0.256 4.064 4.320 0.000 0.000 0.287 54 K C 0.087 176.696 176.600 0.015 0.000 0.935 54 K CA 1.862 58.161 56.287 0.021 0.000 1.201 54 K CB -1.958 30.550 32.500 0.014 0.000 1.453 54 K HN 1.014 nan 8.250 nan 0.000 0.443 55 D N 2.373 122.776 120.400 0.004 0.000 2.425 55 D HA 0.063 4.703 4.640 0.000 0.000 0.247 55 D C -1.348 174.949 176.300 -0.005 0.000 1.147 55 D CA -1.191 52.807 54.000 -0.003 0.000 0.879 55 D CB 1.041 41.832 40.800 -0.015 0.000 1.179 55 D HN 0.069 nan 8.370 nan 0.000 0.456 56 P HA 0.052 nan 4.420 nan 0.000 0.257 56 P C -0.347 176.955 177.300 0.003 0.000 1.281 56 P CA 0.373 63.475 63.100 0.004 0.000 0.826 56 P CB 0.755 32.463 31.700 0.014 0.000 1.237 57 Q N -0.994 118.808 119.800 0.004 0.000 2.605 57 Q HA 0.730 5.070 4.340 0.000 0.000 0.296 57 Q C -0.525 175.479 176.000 0.008 0.000 1.056 57 Q CA -1.016 54.804 55.803 0.030 0.000 0.778 57 Q CB 2.352 31.118 28.738 0.047 0.000 1.497 57 Q HN -0.052 nan 8.270 nan 0.000 0.443 58 G N 0.072 108.904 108.800 0.054 0.000 2.733 58 G HA2 0.438 4.398 3.960 0.000 0.000 0.297 58 G HA3 0.438 4.398 3.960 0.000 0.000 0.297 58 G C -2.418 172.489 174.900 0.012 0.000 1.422 58 G CA -0.372 44.669 45.100 -0.097 0.000 0.942 58 G HN 0.412 nan 8.290 nan 0.000 0.510 59 Y N 2.129 122.304 120.300 -0.207 0.000 2.491 59 Y HA 0.662 5.212 4.550 0.000 0.000 0.334 59 Y C -0.796 175.017 175.900 -0.144 0.000 0.969 59 Y CA -1.527 56.537 58.100 -0.060 0.000 1.241 59 Y CB 0.221 38.656 38.460 -0.041 0.000 1.105 59 Y HN 0.334 nan 8.280 nan 0.000 0.503 60 F N 5.369 125.127 119.950 -0.320 0.000 2.371 60 F HA 0.516 5.043 4.527 0.000 0.000 0.329 60 F C 0.020 175.611 175.800 -0.349 0.000 1.107 60 F CA -0.308 57.541 58.000 -0.251 0.000 1.137 60 F CB 0.703 39.601 39.000 -0.170 0.000 1.214 60 F HN 0.323 nan 8.300 nan 0.000 0.536 61 L N -0.467 120.740 121.223 -0.027 0.000 2.563 61 L HA 0.557 4.897 4.340 0.000 0.000 0.255 61 L C -1.615 175.256 176.870 0.001 0.000 1.444 61 L CA -0.868 53.872 54.840 -0.166 0.000 1.526 61 L CB 1.648 43.507 42.059 -0.333 0.000 1.929 61 L HN 0.711 nan 8.230 nan 0.000 0.563 62 W N 0.598 121.612 121.300 -0.476 0.000 1.939 62 W HA 0.206 4.866 4.660 0.000 0.000 0.302 62 W C -2.120 174.252 176.519 -0.247 0.000 1.073 62 W CA -0.727 56.459 57.345 -0.266 0.000 0.810 62 W CB -0.474 28.902 29.460 -0.140 0.000 0.549 62 W HN 0.072 nan 8.180 nan 0.000 0.245 63 Y N 2.856 123.039 120.300 -0.195 0.000 2.404 63 Y HA 0.329 4.879 4.550 0.000 0.000 0.344 63 Y C 0.834 176.457 175.900 -0.461 0.000 0.970 63 Y CA -0.695 57.265 58.100 -0.233 0.000 1.180 63 Y CB 1.165 39.567 38.460 -0.098 0.000 1.138 63 Y HN 0.305 nan 8.280 nan 0.000 0.510 64 Q N 4.534 124.076 119.800 -0.431 0.000 2.361 64 Q HA 0.479 4.819 4.340 0.000 0.000 0.250 64 Q C -0.591 175.326 176.000 -0.139 0.000 1.023 64 Q CA -0.522 55.021 55.803 -0.433 0.000 0.915 64 Q CB 0.454 28.904 28.738 -0.481 0.000 1.238 64 Q HN 0.692 nan 8.270 nan 0.000 0.451 65 V N 0.983 120.858 119.914 -0.066 0.000 3.406 65 V HA 0.662 4.782 4.120 0.000 0.000 0.305 65 V C -0.707 175.401 176.094 0.024 0.000 1.136 65 V CA -0.761 61.541 62.300 0.003 0.000 1.011 65 V CB 1.803 33.650 31.823 0.039 0.000 1.221 65 V HN 0.873 nan 8.190 nan 0.000 0.454 66 E N 0.877 121.105 120.200 0.047 0.000 2.317 66 E HA 0.633 4.983 4.350 0.000 0.000 0.270 66 E C -0.942 175.708 176.600 0.084 0.000 0.899 66 E CA -0.605 55.818 56.400 0.038 0.000 0.814 66 E CB 1.454 31.155 29.700 0.002 0.000 1.296 66 E HN 0.953 nan 8.360 nan 0.000 0.404 67 M N 1.110 120.809 119.600 0.165 0.000 2.843 67 M HA 0.704 5.184 4.480 0.000 0.000 0.273 67 M C -2.818 173.597 176.300 0.191 0.000 1.286 67 M CA -2.447 52.947 55.300 0.156 0.000 0.807 67 M CB 1.944 34.629 32.600 0.143 0.000 1.684 67 M HN 0.006 nan 8.290 nan 0.000 0.458 68 P HA 0.228 nan 4.420 nan 0.000 0.276 68 P C -0.758 176.628 177.300 0.144 0.000 1.243 68 P CA -0.010 63.161 63.100 0.119 0.000 0.768 68 P CB 0.748 32.495 31.700 0.079 0.000 0.856 69 E N 2.253 122.563 120.200 0.184 0.000 2.085 69 E HA -0.239 4.111 4.350 0.000 0.000 0.194 69 E C 1.219 177.853 176.600 0.057 0.000 0.994 69 E CA 1.481 57.996 56.400 0.193 0.000 0.801 69 E CB -0.864 28.953 29.700 0.195 0.000 0.743 69 E HN 0.553 nan 8.360 nan 0.000 0.453 70 D N 0.624 121.054 120.400 0.051 0.000 2.420 70 D HA -0.185 4.455 4.640 0.000 0.000 0.233 70 D C 0.864 177.169 176.300 0.009 0.000 1.017 70 D CA 0.591 54.606 54.000 0.026 0.000 0.951 70 D CB -0.019 40.801 40.800 0.033 0.000 0.877 70 D HN 0.227 nan 8.370 nan 0.000 0.528 71 R N -0.564 119.928 120.500 -0.014 0.000 2.526 71 R HA 0.141 4.481 4.340 0.000 0.000 0.346 71 R C 1.739 177.939 176.300 -0.166 0.000 0.926 71 R CA -0.015 56.062 56.100 -0.039 0.000 1.147 71 R CB 0.765 31.106 30.300 0.068 0.000 1.629 71 R HN -0.003 nan 8.270 nan 0.000 0.516 72 V N 1.543 121.317 119.914 -0.233 0.000 2.287 72 V HA -0.318 3.802 4.120 0.000 0.000 0.248 72 V C 2.064 177.971 176.094 -0.312 0.000 1.053 72 V CA 1.904 63.966 62.300 -0.396 0.000 1.027 72 V CB -0.517 30.906 31.823 -0.668 0.000 0.646 72 V HN 0.392 nan 8.190 nan 0.000 0.447 73 N N 0.528 119.094 118.700 -0.223 0.000 2.036 73 N HA -0.224 4.516 4.740 0.000 0.000 0.195 73 N C 1.574 176.962 175.510 -0.204 0.000 1.037 73 N CA 2.227 55.173 53.050 -0.173 0.000 0.855 73 N CB -0.303 38.119 38.487 -0.109 0.000 1.033 73 N HN 0.566 nan 8.380 nan 0.000 0.423 74 D N 1.367 121.638 120.400 -0.214 0.000 2.149 74 D HA -0.134 4.506 4.640 0.000 0.000 0.198 74 D C 1.949 177.894 176.300 -0.591 0.000 0.990 74 D CA 0.256 54.095 54.000 -0.267 0.000 0.839 74 D CB -0.290 40.428 40.800 -0.136 0.000 0.948 74 D HN 0.155 nan 8.370 nan 0.000 0.460 75 L N 0.912 121.678 121.223 -0.762 0.000 2.012 75 L HA -0.164 4.176 4.340 0.000 0.000 0.210 75 L C 1.994 178.581 176.870 -0.471 0.000 1.073 75 L CA 2.162 56.446 54.840 -0.927 0.000 0.748 75 L CB -1.063 40.674 42.059 -0.536 0.000 0.891 75 L HN 0.087 nan 8.230 nan 0.000 0.431 76 A N -0.129 122.510 122.820 -0.303 0.000 2.014 76 A HA -0.166 4.154 4.320 0.000 0.000 0.218 76 A C 2.209 179.712 177.584 -0.135 0.000 1.163 76 A CA 0.950 52.883 52.037 -0.174 0.000 0.652 76 A CB -0.443 18.476 19.000 -0.135 0.000 0.808 76 A HN 0.510 nan 8.150 nan 0.000 0.449 77 R N -0.457 119.950 120.500 -0.154 0.000 2.113 77 R HA -0.229 4.111 4.340 0.000 0.000 0.244 77 R C 2.207 178.471 176.300 -0.060 0.000 1.142 77 R CA 1.846 57.892 56.100 -0.091 0.000 0.953 77 R CB -0.280 29.971 30.300 -0.081 0.000 0.860 77 R HN 0.652 nan 8.270 nan 0.000 0.438 78 E N 0.961 121.114 120.200 -0.078 0.000 2.015 78 E HA -0.093 4.257 4.350 0.000 0.000 0.191 78 E C 1.969 178.567 176.600 -0.002 0.000 0.991 78 E CA 1.002 57.401 56.400 -0.002 0.000 0.802 78 E CB -0.171 29.576 29.700 0.080 0.000 0.759 78 E HN 0.185 nan 8.360 nan 0.000 0.447 79 L N 0.279 121.485 121.223 -0.027 0.000 2.089 79 L HA -0.238 4.102 4.340 0.000 0.000 0.213 79 L C 2.509 179.379 176.870 -0.001 0.000 1.079 79 L CA 1.817 56.655 54.840 -0.004 0.000 0.758 79 L CB -0.656 41.396 42.059 -0.012 0.000 0.891 79 L HN 0.170 nan 8.230 nan 0.000 0.433 80 R N -0.051 120.440 120.500 -0.014 0.000 2.237 80 R HA -0.041 4.299 4.340 0.000 0.000 0.219 80 R C 2.169 178.468 176.300 -0.002 0.000 1.080 80 R CA 0.712 56.806 56.100 -0.009 0.000 0.995 80 R CB -0.265 30.025 30.300 -0.016 0.000 0.875 80 R HN 0.406 nan 8.270 nan 0.000 0.462 81 I N 0.743 121.314 120.570 0.002 0.000 2.286 81 I HA -0.200 3.970 4.170 0.000 0.000 0.248 81 I C 0.812 176.935 176.117 0.009 0.000 1.115 81 I CA 0.771 62.075 61.300 0.008 0.000 1.392 81 I CB -0.227 37.782 38.000 0.015 0.000 1.065 81 I HN -0.002 nan 8.210 nan 0.000 0.418 82 R N 2.263 122.771 120.500 0.013 0.000 2.504 82 R HA -0.076 4.264 4.340 0.000 0.000 0.291 82 R C 0.525 176.829 176.300 0.007 0.000 0.974 82 R CA 0.299 56.407 56.100 0.013 0.000 1.077 82 R CB 0.046 30.358 30.300 0.020 0.000 0.926 82 R HN 0.217 nan 8.270 nan 0.000 0.407 83 D N 1.500 121.903 120.400 0.004 0.000 2.218 83 D HA -0.112 4.528 4.640 0.000 0.000 0.204 83 D C 1.004 177.302 176.300 -0.003 0.000 0.976 83 D CA 1.154 55.154 54.000 0.000 0.000 0.853 83 D CB 0.230 41.030 40.800 -0.000 0.000 0.939 83 D HN 0.452 nan 8.370 nan 0.000 0.481 84 N N -0.119 118.580 118.700 -0.002 0.000 2.415 84 N HA -0.015 4.725 4.740 0.000 0.000 0.176 84 N C 0.046 175.552 175.510 -0.007 0.000 1.042 84 N CA 0.074 53.120 53.050 -0.007 0.000 0.902 84 N CB 1.020 39.504 38.487 -0.006 0.000 0.986 84 N HN 0.016 nan 8.380 nan 0.000 0.447 85 V N 3.752 123.666 119.914 0.000 0.000 2.397 85 V HA 0.049 4.169 4.120 0.000 0.000 0.262 85 V C 1.275 177.359 176.094 -0.016 0.000 1.047 85 V CA 0.138 62.436 62.300 -0.003 0.000 1.003 85 V CB 0.349 32.179 31.823 0.012 0.000 1.037 85 V HN 0.303 nan 8.190 nan 0.000 0.480 86 R N 3.883 124.361 120.500 -0.037 0.000 2.546 86 R HA 0.468 4.808 4.340 0.000 0.000 0.320 86 R C 0.023 176.298 176.300 -0.041 0.000 1.021 86 R CA -0.561 55.517 56.100 -0.037 0.000 1.088 86 R CB 0.654 30.928 30.300 -0.043 0.000 1.278 86 R HN 0.395 nan 8.270 nan 0.000 0.557 87 R N 0.733 121.207 120.500 -0.043 0.000 3.170 87 R HA 0.212 4.552 4.340 0.000 0.000 0.257 87 R C -2.001 174.289 176.300 -0.017 0.000 1.139 87 R CA -0.449 55.632 56.100 -0.031 0.000 1.158 87 R CB 2.208 32.473 30.300 -0.057 0.000 1.269 87 R HN 0.002 nan 8.270 nan 0.000 0.459 88 V N 4.188 124.102 119.914 -0.001 0.000 2.447 88 V HA 0.525 4.645 4.120 0.000 0.000 0.292 88 V C -0.158 175.941 176.094 0.008 0.000 1.021 88 V CA -0.559 61.743 62.300 0.003 0.000 0.850 88 V CB 2.023 33.840 31.823 -0.008 0.000 1.005 88 V HN 0.682 nan 8.190 nan 0.000 0.426 89 M N 5.973 125.587 119.600 0.023 0.000 2.053 89 M HA 0.570 5.050 4.480 0.000 0.000 0.297 89 M C -1.555 174.757 176.300 0.020 0.000 0.921 89 M CA -0.477 54.839 55.300 0.028 0.000 0.918 89 M CB 1.464 34.099 32.600 0.059 0.000 1.499 89 M HN 0.437 nan 8.290 nan 0.000 0.422 90 V N 5.738 125.646 119.914 -0.011 0.000 2.364 90 V HA 0.422 4.542 4.120 0.000 0.000 0.272 90 V C -0.220 175.891 176.094 0.030 0.000 1.036 90 V CA -0.563 61.724 62.300 -0.022 0.000 0.880 90 V CB 1.123 32.876 31.823 -0.116 0.000 0.991 90 V HN 0.613 nan 8.190 nan 0.000 0.460 91 V N 5.094 125.057 119.914 0.082 0.000 2.628 91 V HA 0.400 4.520 4.120 0.000 0.000 0.306 91 V C 0.333 176.538 176.094 0.185 0.000 1.045 91 V CA -1.158 61.213 62.300 0.118 0.000 0.905 91 V CB 2.140 34.021 31.823 0.096 0.000 0.997 91 V HN 0.761 nan 8.190 nan 0.000 0.436 92 K N 1.970 122.476 120.400 0.178 0.000 2.401 92 K HA 0.260 4.580 4.320 0.000 0.000 0.278 92 K C 0.300 176.913 176.600 0.022 0.000 1.018 92 K CA -0.055 56.287 56.287 0.091 0.000 0.981 92 K CB 0.701 33.230 32.500 0.049 0.000 0.933 92 K HN 0.725 nan 8.250 nan 0.000 0.477 93 S N 2.516 118.185 115.700 -0.051 0.000 2.573 93 S HA 0.036 4.506 4.470 0.000 0.000 0.277 93 S C -0.208 174.394 174.600 0.003 0.000 1.346 93 S CA -0.265 57.928 58.200 -0.012 0.000 1.034 93 S CB 0.548 63.721 63.200 -0.046 0.000 0.879 93 S HN 0.405 nan 8.310 nan 0.000 0.528 94 Q N 0.758 120.582 119.800 0.039 0.000 2.320 94 Q HA 0.320 4.660 4.340 0.000 0.000 0.272 94 Q C -1.630 174.409 176.000 0.064 0.000 1.023 94 Q CA -0.902 54.928 55.803 0.045 0.000 0.855 94 Q CB 1.413 30.183 28.738 0.053 0.000 1.367 94 Q HN 0.412 nan 8.270 nan 0.000 0.406 95 E N 3.717 123.954 120.200 0.062 0.000 2.465 95 E HA 0.062 4.412 4.350 0.000 0.000 0.260 95 E C -2.082 174.575 176.600 0.095 0.000 0.980 95 E CA -0.859 55.581 56.400 0.067 0.000 0.927 95 E CB -0.077 29.657 29.700 0.057 0.000 0.934 95 E HN 0.255 nan 8.360 nan 0.000 0.459 96 P HA -0.062 nan 4.420 nan 0.000 0.264 96 P C -0.787 176.582 177.300 0.115 0.000 1.193 96 P CA 0.052 63.209 63.100 0.094 0.000 0.763 96 P CB 0.292 32.024 31.700 0.053 0.000 0.810 97 F N 4.593 124.549 119.950 0.010 0.000 2.351 97 F HA 0.230 4.757 4.527 0.000 0.000 0.362 97 F C 0.689 176.491 175.800 0.003 0.000 1.131 97 F CA -0.710 57.294 58.000 0.006 0.000 1.187 97 F CB -0.049 38.956 39.000 0.007 0.000 1.434 97 F HN 0.194 nan 8.300 nan 0.000 0.553 98 L N 4.188 125.271 121.223 -0.233 0.000 2.356 98 L HA 0.385 4.725 4.340 0.000 0.000 0.241 98 L C 0.290 177.061 176.870 -0.165 0.000 1.242 98 L CA 0.154 54.897 54.840 -0.162 0.000 0.820 98 L CB 0.012 41.965 42.059 -0.176 0.000 1.124 98 L HN 0.682 nan 8.230 nan 0.000 0.584 99 A N 0.269 123.042 122.820 -0.078 0.000 2.594 99 A HA 0.241 4.561 4.320 0.000 0.000 0.301 99 A C -0.029 177.548 177.584 -0.012 0.000 1.022 99 A CA -0.245 51.781 52.037 -0.018 0.000 0.738 99 A CB 0.552 19.605 19.000 0.089 0.000 1.263 99 A HN 0.778 nan 8.150 nan 0.000 0.409 100 N N -1.094 117.601 118.700 -0.008 0.000 2.710 100 N HA -0.182 4.558 4.740 0.000 0.000 0.249 100 N C 0.195 175.693 175.510 -0.020 0.000 1.059 100 N CA 1.448 54.493 53.050 -0.008 0.000 0.720 100 N CB -0.756 37.733 38.487 0.003 0.000 0.983 100 N HN 1.946 nan 8.380 nan 0.000 0.544 101 A N 0.000 122.799 122.820 -0.036 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 52.012 52.037 -0.041 0.000 0.836 101 A CB 0.000 18.964 19.000 -0.060 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486