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 1g1x_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFL 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 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.336 55.300 0.060 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 R N 1.135 121.641 120.500 0.009 0.000 2.867 2 R HA 0.681 5.021 4.340 0.000 0.000 0.268 2 R C -1.043 175.029 176.300 -0.380 0.000 1.014 2 R CA -0.773 55.201 56.100 -0.211 0.000 0.946 2 R CB 3.020 33.137 30.300 -0.306 0.000 1.208 2 R HN 0.836 nan 8.270 nan 0.000 0.477 3 R N 1.329 121.550 120.500 -0.465 0.000 2.428 3 R HA 0.390 4.730 4.340 0.000 0.000 0.294 3 R C -1.094 174.869 176.300 -0.561 0.000 1.000 3 R CA -0.112 55.797 56.100 -0.319 0.000 0.960 3 R CB 0.729 30.944 30.300 -0.141 0.000 1.076 3 R HN 0.464 nan 8.270 nan 0.000 0.475 4 Y N 0.204 120.552 120.300 0.078 0.000 2.677 4 Y HA 0.326 4.877 4.550 0.000 0.000 0.334 4 Y C -0.672 175.322 175.900 0.156 0.000 1.154 4 Y CA -0.908 57.249 58.100 0.095 0.000 1.070 4 Y CB 2.089 40.592 38.460 0.071 0.000 1.294 4 Y HN 0.461 nan 8.280 nan 0.000 0.475 5 E N 0.887 121.318 120.200 0.384 0.000 2.255 5 E HA 0.460 4.810 4.350 0.000 0.000 0.256 5 E C -1.697 175.100 176.600 0.327 0.000 0.887 5 E CA -0.521 56.134 56.400 0.426 0.000 0.782 5 E CB 2.075 32.027 29.700 0.420 0.000 1.214 5 E HN 0.280 nan 8.360 nan 0.000 0.417 6 V N 4.027 124.162 119.914 0.368 0.000 2.304 6 V HA 0.156 4.276 4.120 0.000 0.000 0.262 6 V C -0.277 176.013 176.094 0.325 0.000 1.061 6 V CA -0.855 61.589 62.300 0.241 0.000 0.872 6 V CB -0.010 31.875 31.823 0.103 0.000 1.077 6 V HN 0.532 nan 8.190 nan 0.000 0.480 7 N N 4.963 123.776 118.700 0.189 0.000 2.514 7 N HA 0.648 5.389 4.740 0.000 0.000 0.277 7 N C -0.603 175.016 175.510 0.181 0.000 1.126 7 N CA -0.157 52.992 53.050 0.164 0.000 0.978 7 N CB 1.330 39.825 38.487 0.014 0.000 1.106 7 N HN 0.531 nan 8.380 nan 0.000 0.461 8 I N 0.547 121.266 120.570 0.248 0.000 2.769 8 I HA 0.381 4.551 4.170 0.000 0.000 0.298 8 I C -1.053 175.188 176.117 0.208 0.000 1.128 8 I CA -1.086 60.334 61.300 0.201 0.000 1.031 8 I CB 2.333 40.458 38.000 0.209 0.000 1.235 8 I HN 0.044 nan 8.210 nan 0.000 0.423 9 V N 6.004 125.990 119.914 0.120 0.000 2.380 9 V HA 0.418 4.538 4.120 0.000 0.000 0.286 9 V C -0.080 176.007 176.094 -0.012 0.000 1.015 9 V CA -0.457 61.838 62.300 -0.009 0.000 0.834 9 V CB 1.603 33.409 31.823 -0.029 0.000 1.009 9 V HN 0.469 nan 8.190 nan 0.000 0.428 10 L N 2.888 124.121 121.223 0.015 0.000 2.399 10 L HA 0.494 4.835 4.340 0.000 0.000 0.265 10 L C 0.682 177.555 176.870 0.006 0.000 1.089 10 L CA -0.649 54.222 54.840 0.052 0.000 0.802 10 L CB 1.360 43.502 42.059 0.139 0.000 1.180 10 L HN 0.709 nan 8.230 nan 0.000 0.454 11 N N 3.474 122.171 118.700 -0.005 0.000 2.414 11 N HA -0.003 4.737 4.740 0.000 0.000 0.268 11 N C -1.764 173.717 175.510 -0.048 0.000 1.286 11 N CA -0.957 52.077 53.050 -0.027 0.000 0.896 11 N CB 0.633 39.106 38.487 -0.022 0.000 1.093 11 N HN 0.293 nan 8.380 nan 0.000 0.480 12 P HA -0.186 nan 4.420 nan 0.000 0.200 12 P C -0.641 176.588 177.300 -0.118 0.000 1.007 12 P CA 0.814 63.868 63.100 -0.077 0.000 0.916 12 P CB -0.286 31.387 31.700 -0.044 0.000 0.696 13 N N 1.628 120.280 118.700 -0.080 0.000 2.036 13 N HA -0.015 4.725 4.740 0.000 0.000 0.288 13 N C 0.419 175.881 175.510 -0.081 0.000 1.293 13 N CA 0.994 54.001 53.050 -0.072 0.000 0.808 13 N CB -0.451 38.009 38.487 -0.045 0.000 1.040 13 N HN 0.410 nan 8.380 nan 0.000 0.489 14 L N 0.535 121.704 121.223 -0.090 0.000 3.733 14 L HA 0.057 4.397 4.340 0.000 0.000 0.246 14 L C -1.604 175.213 176.870 -0.088 0.000 1.003 14 L CA -0.996 53.794 54.840 -0.083 0.000 1.051 14 L CB 1.198 43.202 42.059 -0.092 0.000 1.704 14 L HN 0.526 nan 8.230 nan 0.000 0.456 15 D N 3.214 123.577 120.400 -0.062 0.000 2.341 15 D HA 0.159 4.799 4.640 0.000 0.000 0.245 15 D C 0.661 176.926 176.300 -0.058 0.000 1.106 15 D CA -0.037 53.930 54.000 -0.055 0.000 0.905 15 D CB 1.429 42.207 40.800 -0.036 0.000 1.202 15 D HN 0.627 nan 8.370 nan 0.000 0.426 16 Q N 1.501 121.268 119.800 -0.054 0.000 2.242 16 Q HA -0.187 4.153 4.340 0.000 0.000 0.211 16 Q C 2.004 177.986 176.000 -0.030 0.000 0.992 16 Q CA 2.045 57.820 55.803 -0.046 0.000 0.889 16 Q CB -0.478 28.241 28.738 -0.032 0.000 0.913 16 Q HN 0.564 nan 8.270 nan 0.000 0.422 17 S N 0.297 115.982 115.700 -0.025 0.000 2.356 17 S HA -0.223 4.248 4.470 0.000 0.000 0.223 17 S C 1.863 176.454 174.600 -0.014 0.000 1.032 17 S CA 1.499 59.689 58.200 -0.016 0.000 1.005 17 S CB -0.200 62.992 63.200 -0.014 0.000 0.867 17 S HN 0.442 nan 8.310 nan 0.000 0.449 18 Q N 0.402 120.188 119.800 -0.022 0.000 2.096 18 Q HA 0.121 4.462 4.340 0.000 0.000 0.197 18 Q C 2.204 178.193 176.000 -0.019 0.000 0.964 18 Q CA 0.569 56.360 55.803 -0.020 0.000 0.838 18 Q CB -0.287 28.434 28.738 -0.027 0.000 0.906 18 Q HN 0.265 nan 8.270 nan 0.000 0.444 19 L N 0.746 121.945 121.223 -0.039 0.000 2.129 19 L HA -0.201 4.139 4.340 0.000 0.000 0.212 19 L C 1.996 178.870 176.870 0.007 0.000 1.087 19 L CA 2.140 56.957 54.840 -0.040 0.000 0.757 19 L CB -1.181 40.821 42.059 -0.094 0.000 0.896 19 L HN 0.251 nan 8.230 nan 0.000 0.434 20 A N -0.478 122.346 122.820 0.006 0.000 1.873 20 A HA -0.214 4.107 4.320 0.000 0.000 0.215 20 A C 2.177 179.779 177.584 0.030 0.000 1.186 20 A CA 1.534 53.585 52.037 0.022 0.000 0.616 20 A CB -0.807 18.201 19.000 0.013 0.000 0.823 20 A HN 0.414 nan 8.150 nan 0.000 0.442 21 L N -0.076 121.158 121.223 0.019 0.000 2.131 21 L HA -0.145 4.195 4.340 0.000 0.000 0.210 21 L C 2.199 179.088 176.870 0.030 0.000 1.092 21 L CA 2.006 56.858 54.840 0.021 0.000 0.759 21 L CB -0.699 41.367 42.059 0.011 0.000 0.903 21 L HN 0.363 nan 8.230 nan 0.000 0.435 22 E N 0.336 120.557 120.200 0.035 0.000 2.005 22 E HA -0.257 4.094 4.350 0.000 0.000 0.198 22 E C 2.113 178.756 176.600 0.072 0.000 1.010 22 E CA 1.547 57.978 56.400 0.050 0.000 0.825 22 E CB -0.380 29.355 29.700 0.059 0.000 0.769 22 E HN 0.521 nan 8.360 nan 0.000 0.456 23 K N 0.651 121.109 120.400 0.097 0.000 2.107 23 K HA -0.237 4.083 4.320 0.000 0.000 0.211 23 K C 2.097 178.758 176.600 0.103 0.000 1.049 23 K CA 1.951 58.318 56.287 0.132 0.000 0.927 23 K CB -0.252 32.323 32.500 0.125 0.000 0.714 23 K HN 0.264 nan 8.250 nan 0.000 0.452 24 E N 0.156 120.396 120.200 0.067 0.000 2.216 24 E HA -0.110 4.240 4.350 0.000 0.000 0.192 24 E C 1.915 178.536 176.600 0.036 0.000 0.988 24 E CA 0.423 56.853 56.400 0.049 0.000 0.834 24 E CB -0.008 29.712 29.700 0.034 0.000 0.772 24 E HN 0.154 nan 8.360 nan 0.000 0.479 25 I N 1.283 121.874 120.570 0.036 0.000 2.163 25 I HA -0.235 3.935 4.170 0.000 0.000 0.240 25 I C 2.078 178.209 176.117 0.024 0.000 1.081 25 I CA 1.107 62.422 61.300 0.025 0.000 1.353 25 I CB -0.125 37.891 38.000 0.026 0.000 1.054 25 I HN 0.090 nan 8.210 nan 0.000 0.407 26 I N -0.148 120.441 120.570 0.031 0.000 2.091 26 I HA -0.374 3.796 4.170 0.000 0.000 0.239 26 I C 2.476 178.587 176.117 -0.010 0.000 1.061 26 I CA 1.439 62.735 61.300 -0.006 0.000 1.317 26 I CB -0.678 37.319 38.000 -0.006 0.000 1.031 26 I HN 0.328 nan 8.210 nan 0.000 0.401 27 Q N 0.205 120.028 119.800 0.039 0.000 2.135 27 Q HA -0.258 4.082 4.340 0.000 0.000 0.204 27 Q C 2.283 178.299 176.000 0.027 0.000 0.981 27 Q CA 1.515 57.349 55.803 0.052 0.000 0.856 27 Q CB -0.453 28.336 28.738 0.085 0.000 0.902 27 Q HN 0.500 nan 8.270 nan 0.000 0.425 28 R N 0.177 120.686 120.500 0.015 0.000 2.092 28 R HA -0.078 4.262 4.340 0.000 0.000 0.231 28 R C 2.142 178.422 176.300 -0.033 0.000 1.119 28 R CA 1.056 57.151 56.100 -0.009 0.000 0.970 28 R CB -0.073 30.218 30.300 -0.015 0.000 0.864 28 R HN 0.213 nan 8.270 nan 0.000 0.440 29 A N 1.092 123.907 122.820 -0.009 0.000 1.855 29 A HA -0.142 4.179 4.320 0.000 0.000 0.215 29 A C 1.959 179.594 177.584 0.083 0.000 1.191 29 A CA 0.915 52.964 52.037 0.019 0.000 0.613 29 A CB -0.586 18.480 19.000 0.110 0.000 0.829 29 A HN 0.249 nan 8.150 nan 0.000 0.442 30 L N 0.735 121.996 121.223 0.064 0.000 1.978 30 L HA -0.265 4.075 4.340 0.000 0.000 0.218 30 L C 2.592 179.504 176.870 0.070 0.000 1.075 30 L CA 2.675 57.555 54.840 0.067 0.000 0.767 30 L CB -1.056 41.015 42.059 0.021 0.000 0.890 30 L HN 0.727 nan 8.230 nan 0.000 0.434 31 E N -2.371 117.848 120.200 0.030 0.000 2.285 31 E HA -0.154 4.196 4.350 0.000 0.000 0.194 31 E C 1.771 178.355 176.600 -0.027 0.000 0.997 31 E CA 0.699 57.108 56.400 0.015 0.000 0.845 31 E CB -0.345 29.361 29.700 0.010 0.000 0.782 31 E HN 0.393 nan 8.360 nan 0.000 0.491 32 N N 0.789 119.433 118.700 -0.093 0.000 2.142 32 N HA -0.101 4.639 4.740 0.000 0.000 0.186 32 N C 0.285 175.638 175.510 -0.261 0.000 1.023 32 N CA 0.876 53.792 53.050 -0.223 0.000 0.852 32 N CB -0.098 38.165 38.487 -0.373 0.000 0.998 32 N HN 0.283 nan 8.380 nan 0.000 0.424 33 Y N 0.095 120.390 120.300 -0.008 0.000 2.740 33 Y HA 0.225 4.775 4.550 0.000 0.000 0.356 33 Y C 1.532 177.433 175.900 0.002 0.000 1.101 33 Y CA -0.260 57.834 58.100 -0.009 0.000 1.477 33 Y CB -0.204 38.243 38.460 -0.023 0.000 1.296 33 Y HN 0.061 nan 8.280 nan 0.000 0.507 34 G N 0.647 109.504 108.800 0.093 0.000 2.280 34 G HA2 -0.346 3.614 3.960 0.000 0.000 0.282 34 G HA3 -0.346 3.614 3.960 0.000 0.000 0.282 34 G C 0.356 175.309 174.900 0.087 0.000 1.000 34 G CA 0.338 45.484 45.100 0.076 0.000 0.751 34 G HN 0.633 nan 8.290 nan 0.000 0.515 35 A N 0.105 122.986 122.820 0.101 0.000 2.310 35 A HA 0.642 4.962 4.320 0.000 0.000 0.300 35 A C 0.824 178.458 177.584 0.084 0.000 1.269 35 A CA -0.186 51.912 52.037 0.100 0.000 0.909 35 A CB 0.245 19.307 19.000 0.103 0.000 1.144 35 A HN 0.557 nan 8.150 nan 0.000 0.540 36 R N 3.640 124.187 120.500 0.078 0.000 2.291 36 R HA 0.230 4.570 4.340 0.000 0.000 0.333 36 R C -0.300 176.043 176.300 0.072 0.000 1.082 36 R CA -0.183 55.956 56.100 0.064 0.000 0.948 36 R CB 0.273 30.603 30.300 0.050 0.000 1.009 36 R HN 0.571 nan 8.270 nan 0.000 0.460 37 V N 5.093 125.053 119.914 0.078 0.000 2.458 37 V HA -0.044 4.076 4.120 0.000 0.000 0.287 37 V C 0.935 177.061 176.094 0.053 0.000 1.009 37 V CA 0.789 63.145 62.300 0.093 0.000 1.091 37 V CB 0.915 32.813 31.823 0.125 0.000 0.960 37 V HN 0.956 nan 8.190 nan 0.000 0.476 38 E N 4.865 125.089 120.200 0.040 0.000 2.030 38 E HA 0.077 4.427 4.350 0.000 0.000 0.189 38 E C 0.570 177.144 176.600 -0.043 0.000 0.974 38 E CA 1.004 57.403 56.400 -0.000 0.000 0.807 38 E CB 0.242 29.941 29.700 -0.002 0.000 0.771 38 E HN 0.828 nan 8.360 nan 0.000 0.451 39 K N 0.256 120.604 120.400 -0.087 0.000 2.761 39 K HA 0.225 4.545 4.320 0.000 0.000 0.257 39 K C -0.258 176.180 176.600 -0.270 0.000 1.053 39 K CA -0.589 55.598 56.287 -0.167 0.000 1.035 39 K CB 1.245 33.623 32.500 -0.204 0.000 1.267 39 K HN 0.025 nan 8.250 nan 0.000 0.505 40 V N -0.028 119.753 119.914 -0.222 0.000 3.923 40 V HA 0.314 4.434 4.120 0.000 0.000 0.292 40 V C -0.012 175.840 176.094 -0.402 0.000 1.070 40 V CA 0.429 62.517 62.300 -0.353 0.000 1.103 40 V CB 0.571 32.224 31.823 -0.283 0.000 1.175 40 V HN 1.093 nan 8.190 nan 0.000 0.471 41 E N -1.128 118.833 120.200 -0.399 0.000 2.650 41 E HA 0.259 4.609 4.350 0.000 0.000 0.297 41 E C -0.976 175.521 176.600 -0.171 0.000 1.131 41 E CA -0.223 56.029 56.400 -0.247 0.000 0.913 41 E CB 1.109 30.652 29.700 -0.262 0.000 1.181 41 E HN 0.908 nan 8.360 nan 0.000 0.440 42 E N 5.642 125.785 120.200 -0.094 0.000 3.575 42 E HA 0.169 4.519 4.350 0.000 0.000 0.201 42 E C 0.977 177.510 176.600 -0.112 0.000 0.999 42 E CA -0.115 56.230 56.400 -0.092 0.000 1.315 42 E CB 0.296 29.969 29.700 -0.044 0.000 1.146 42 E HN 0.569 nan 8.360 nan 0.000 0.453 43 L N 0.543 121.744 121.223 -0.037 0.000 2.288 43 L HA -0.273 4.067 4.340 0.000 0.000 0.218 43 L C 1.343 178.146 176.870 -0.112 0.000 1.088 43 L CA 2.267 57.094 54.840 -0.021 0.000 0.786 43 L CB -2.101 39.984 42.059 0.043 0.000 0.889 43 L HN 0.598 nan 8.230 nan 0.000 0.441 44 G N -0.798 107.741 108.800 -0.434 0.000 2.791 44 G HA2 -0.315 3.645 3.960 0.000 0.000 0.256 44 G HA3 -0.315 3.645 3.960 0.000 0.000 0.256 44 G C -0.039 174.687 174.900 -0.289 0.000 1.380 44 G CA -0.135 44.353 45.100 -1.019 0.000 0.904 44 G HN 0.314 nan 8.290 nan 0.000 0.563 45 L N -0.786 120.476 121.223 0.064 0.000 2.811 45 L HA 0.092 4.432 4.340 0.000 0.000 0.304 45 L C 1.776 178.728 176.870 0.136 0.000 1.227 45 L CA 2.074 57.004 54.840 0.150 0.000 0.880 45 L CB -0.170 42.019 42.059 0.216 0.000 1.169 45 L HN 0.863 nan 8.230 nan 0.000 0.498 46 R N 1.180 121.783 120.500 0.171 0.000 2.725 46 R HA 0.230 4.570 4.340 0.000 0.000 0.207 46 R C 1.394 177.781 176.300 0.145 0.000 0.924 46 R CA 0.543 56.771 56.100 0.214 0.000 1.098 46 R CB 0.427 30.941 30.300 0.356 0.000 1.602 46 R HN 0.823 nan 8.270 nan 0.000 0.615 47 R N -1.519 119.060 120.500 0.132 0.000 2.281 47 R HA -0.009 4.331 4.340 0.000 0.000 0.028 47 R C -1.379 174.938 176.300 0.029 0.000 0.822 47 R CA 0.480 56.619 56.100 0.065 0.000 3.412 47 R CB 0.004 30.334 30.300 0.050 0.000 0.774 47 R HN -0.042 nan 8.270 nan 0.000 0.569 48 L N -0.466 120.777 121.223 0.034 0.000 0.585 48 L HA -0.096 4.244 4.340 0.000 0.000 0.356 48 L C 0.029 176.839 176.870 -0.099 0.000 1.005 48 L CA 0.955 55.750 54.840 -0.075 0.000 1.223 48 L CB -1.075 40.912 42.059 -0.120 0.000 0.034 48 L HN 0.696 nan 8.230 nan 0.000 0.093 49 A N 2.398 125.102 122.820 -0.194 0.000 2.343 49 A HA 0.497 4.817 4.320 0.000 0.000 0.223 49 A C -0.081 177.548 177.584 0.074 0.000 1.214 49 A CA 1.078 53.090 52.037 -0.041 0.000 0.900 49 A CB 0.157 19.175 19.000 0.029 0.000 0.942 49 A HN 1.194 nan 8.150 nan 0.000 0.507 50 Y N -2.926 117.393 120.300 0.032 0.000 2.521 50 Y HA 0.633 5.183 4.550 0.000 0.000 0.328 50 Y C -3.209 172.707 175.900 0.026 0.000 1.151 50 Y CA -2.873 55.242 58.100 0.024 0.000 1.054 50 Y CB 0.299 38.770 38.460 0.019 0.000 1.338 50 Y HN -0.053 nan 8.280 nan 0.000 0.453 51 P HA 0.336 nan 4.420 nan 0.000 0.271 51 P C -0.702 176.675 177.300 0.128 0.000 1.244 51 P CA 0.116 63.260 63.100 0.072 0.000 0.793 51 P CB 1.730 33.474 31.700 0.073 0.000 0.984 52 I N -0.393 120.214 120.570 0.061 0.000 2.548 52 I HA 0.323 4.493 4.170 0.000 0.000 0.287 52 I C 0.133 176.276 176.117 0.044 0.000 1.103 52 I CA -0.902 60.448 61.300 0.083 0.000 1.049 52 I CB 1.796 39.822 38.000 0.044 0.000 1.232 52 I HN 0.567 nan 8.210 nan 0.000 0.429 53 A N 5.558 128.408 122.820 0.050 0.000 2.822 53 A HA -0.220 4.100 4.320 0.000 0.000 0.287 53 A C 1.107 178.705 177.584 0.023 0.000 1.479 53 A CA 1.072 53.126 52.037 0.029 0.000 0.779 53 A CB -1.347 17.664 19.000 0.017 0.000 1.022 53 A HN 0.834 nan 8.150 nan 0.000 0.532 54 K N -2.020 118.401 120.400 0.034 0.000 3.048 54 K HA -0.233 4.088 4.320 0.000 0.000 0.274 54 K C -0.455 176.154 176.600 0.016 0.000 1.098 54 K CA 1.848 58.152 56.287 0.028 0.000 0.807 54 K CB -1.943 30.569 32.500 0.020 0.000 1.217 54 K HN 0.950 nan 8.250 nan 0.000 0.477 55 D N 0.415 120.821 120.400 0.010 0.000 2.344 55 D HA 0.159 4.799 4.640 0.000 0.000 0.239 55 D C -1.345 174.948 176.300 -0.013 0.000 1.064 55 D CA -1.615 52.382 54.000 -0.005 0.000 0.829 55 D CB 1.240 42.031 40.800 -0.015 0.000 1.129 55 D HN -0.117 nan 8.370 nan 0.000 0.506 56 P HA -0.011 nan 4.420 nan 0.000 0.249 56 P C -0.364 176.921 177.300 -0.025 0.000 1.229 56 P CA 0.165 63.256 63.100 -0.015 0.000 0.788 56 P CB 0.640 32.340 31.700 -0.001 0.000 1.072 57 Q N 0.630 120.410 119.800 -0.032 0.000 2.271 57 Q HA 0.569 4.910 4.340 0.000 0.000 0.258 57 Q C 0.163 176.109 176.000 -0.090 0.000 0.936 57 Q CA -0.211 55.568 55.803 -0.039 0.000 0.909 57 Q CB 2.140 30.864 28.738 -0.024 0.000 1.253 57 Q HN 0.053 nan 8.270 nan 0.000 0.440 58 G N 2.072 110.779 108.800 -0.155 0.000 2.702 58 G HA2 0.354 4.314 3.960 0.000 0.000 0.295 58 G HA3 0.354 4.314 3.960 0.000 0.000 0.295 58 G C -1.799 172.751 174.900 -0.584 0.000 1.446 58 G CA -0.327 44.533 45.100 -0.400 0.000 0.983 58 G HN 0.464 nan 8.290 nan 0.000 0.520 59 Y N 3.306 123.269 120.300 -0.561 0.000 2.434 59 Y HA 0.619 5.170 4.550 0.000 0.000 0.341 59 Y C -0.728 174.917 175.900 -0.424 0.000 0.965 59 Y CA -1.363 56.504 58.100 -0.390 0.000 1.205 59 Y CB 0.391 38.753 38.460 -0.162 0.000 1.121 59 Y HN 0.385 nan 8.280 nan 0.000 0.507 60 F N 5.804 125.597 119.950 -0.261 0.000 2.385 60 F HA 0.563 5.090 4.527 0.000 0.000 0.336 60 F C -0.577 175.126 175.800 -0.163 0.000 1.100 60 F CA -0.771 57.139 58.000 -0.150 0.000 1.116 60 F CB 0.838 39.768 39.000 -0.117 0.000 1.166 60 F HN 0.198 nan 8.300 nan 0.000 0.511 61 L N 2.608 123.969 121.223 0.231 0.000 2.439 61 L HA 0.324 4.664 4.340 0.000 0.000 0.270 61 L C -1.396 175.691 176.870 0.362 0.000 0.972 61 L CA -0.615 54.345 54.840 0.200 0.000 0.836 61 L CB 1.767 44.018 42.059 0.320 0.000 1.255 61 L HN 0.622 nan 8.230 nan 0.000 0.404 62 W N 4.255 125.513 121.300 -0.070 0.000 2.570 62 W HA 0.637 5.297 4.660 0.000 0.000 0.337 62 W C -1.743 174.704 176.519 -0.121 0.000 1.067 62 W CA -1.266 56.099 57.345 0.032 0.000 1.229 62 W CB 1.124 30.578 29.460 -0.010 0.000 1.355 62 W HN 0.237 nan 8.180 nan 0.000 0.555 63 Y N 3.445 123.941 120.300 0.326 0.000 2.396 63 Y HA 0.226 4.776 4.550 0.000 0.000 0.332 63 Y C -0.117 175.814 175.900 0.051 0.000 1.034 63 Y CA -1.120 57.008 58.100 0.047 0.000 1.057 63 Y CB 1.760 40.288 38.460 0.113 0.000 1.220 63 Y HN 0.419 nan 8.280 nan 0.000 0.440 64 Q N 3.844 123.654 119.800 0.017 0.000 2.290 64 Q HA 0.768 5.108 4.340 0.000 0.000 0.259 64 Q C -1.155 174.914 176.000 0.114 0.000 0.941 64 Q CA -0.735 55.119 55.803 0.084 0.000 0.912 64 Q CB 1.451 30.156 28.738 -0.055 0.000 1.244 64 Q HN 0.697 nan 8.270 nan 0.000 0.441 65 V N 0.055 120.069 119.914 0.167 0.000 3.156 65 V HA 0.666 4.787 4.120 0.000 0.000 0.311 65 V C -1.092 175.088 176.094 0.142 0.000 1.208 65 V CA -0.970 61.419 62.300 0.149 0.000 1.063 65 V CB 2.120 34.045 31.823 0.170 0.000 1.098 65 V HN 0.837 nan 8.190 nan 0.000 0.452 66 E N 1.467 121.743 120.200 0.126 0.000 2.265 66 E HA 0.665 5.015 4.350 0.000 0.000 0.262 66 E C -1.278 175.405 176.600 0.138 0.000 0.889 66 E CA -0.469 55.994 56.400 0.105 0.000 0.789 66 E CB 1.816 31.548 29.700 0.053 0.000 1.221 66 E HN 0.899 nan 8.360 nan 0.000 0.414 67 M N 1.114 120.838 119.600 0.207 0.000 2.755 67 M HA 0.660 5.140 4.480 0.000 0.000 0.273 67 M C -2.869 173.548 176.300 0.195 0.000 1.278 67 M CA -2.398 53.011 55.300 0.182 0.000 0.819 67 M CB 2.069 34.770 32.600 0.167 0.000 1.694 67 M HN -0.024 nan 8.290 nan 0.000 0.460 68 P HA 0.214 nan 4.420 nan 0.000 0.271 68 P C -0.439 176.940 177.300 0.131 0.000 1.220 68 P CA 0.119 63.288 63.100 0.115 0.000 0.768 68 P CB 0.785 32.534 31.700 0.081 0.000 0.848 69 E N 2.380 122.673 120.200 0.156 0.000 2.065 69 E HA -0.260 4.091 4.350 0.000 0.000 0.201 69 E C 1.323 177.949 176.600 0.043 0.000 1.016 69 E CA 1.990 58.489 56.400 0.165 0.000 0.818 69 E CB -0.500 29.286 29.700 0.143 0.000 0.749 69 E HN 0.612 nan 8.360 nan 0.000 0.453 70 D N -0.271 120.149 120.400 0.034 0.000 2.403 70 D HA -0.171 4.470 4.640 0.000 0.000 0.227 70 D C 0.921 177.205 176.300 -0.027 0.000 0.995 70 D CA 0.614 54.616 54.000 0.003 0.000 0.928 70 D CB -0.068 40.742 40.800 0.018 0.000 0.887 70 D HN 0.192 nan 8.370 nan 0.000 0.529 71 R N -0.291 120.180 120.500 -0.048 0.000 2.446 71 R HA 0.175 4.515 4.340 0.000 0.000 0.254 71 R C 1.988 178.146 176.300 -0.236 0.000 0.918 71 R CA -0.012 56.029 56.100 -0.098 0.000 1.069 71 R CB 0.504 30.809 30.300 0.008 0.000 1.194 71 R HN 0.054 nan 8.270 nan 0.000 0.534 72 V N 2.158 121.928 119.914 -0.240 0.000 2.252 72 V HA -0.317 3.803 4.120 0.000 0.000 0.249 72 V C 1.916 177.829 176.094 -0.302 0.000 1.056 72 V CA 1.922 64.015 62.300 -0.345 0.000 1.022 72 V CB -0.507 31.020 31.823 -0.494 0.000 0.641 72 V HN 0.335 nan 8.190 nan 0.000 0.445 73 N N 0.230 118.793 118.700 -0.228 0.000 2.149 73 N HA -0.175 4.565 4.740 0.000 0.000 0.188 73 N C 1.570 176.946 175.510 -0.224 0.000 1.019 73 N CA 1.765 54.704 53.050 -0.184 0.000 0.857 73 N CB -0.413 38.001 38.487 -0.121 0.000 0.997 73 N HN 0.550 nan 8.380 nan 0.000 0.426 74 D N 1.013 121.240 120.400 -0.288 0.000 2.084 74 D HA -0.121 4.519 4.640 0.000 0.000 0.196 74 D C 2.147 178.056 176.300 -0.651 0.000 0.985 74 D CA 0.397 54.169 54.000 -0.379 0.000 0.826 74 D CB -0.462 40.121 40.800 -0.362 0.000 0.978 74 D HN 0.126 nan 8.370 nan 0.000 0.456 75 L N 1.466 122.115 121.223 -0.958 0.000 1.971 75 L HA -0.214 4.126 4.340 0.000 0.000 0.215 75 L C 2.271 178.935 176.870 -0.342 0.000 1.072 75 L CA 2.431 56.748 54.840 -0.872 0.000 0.758 75 L CB -1.009 40.739 42.059 -0.520 0.000 0.889 75 L HN 0.016 nan 8.230 nan 0.000 0.433 76 A N -0.302 122.359 122.820 -0.265 0.000 1.915 76 A HA -0.376 3.944 4.320 0.000 0.000 0.220 76 A C 2.563 180.080 177.584 -0.111 0.000 1.198 76 A CA 2.575 54.519 52.037 -0.154 0.000 0.647 76 A CB -0.928 17.987 19.000 -0.141 0.000 0.825 76 A HN 0.617 nan 8.150 nan 0.000 0.456 77 R N -0.563 119.859 120.500 -0.130 0.000 2.080 77 R HA -0.233 4.107 4.340 0.000 0.000 0.236 77 R C 2.215 178.496 176.300 -0.031 0.000 1.137 77 R CA 2.094 58.150 56.100 -0.073 0.000 0.943 77 R CB -0.369 29.885 30.300 -0.077 0.000 0.846 77 R HN 0.579 nan 8.270 nan 0.000 0.431 78 E N 0.797 120.986 120.200 -0.018 0.000 2.035 78 E HA -0.224 4.127 4.350 0.000 0.000 0.204 78 E C 2.026 178.654 176.600 0.047 0.000 1.025 78 E CA 2.154 58.608 56.400 0.089 0.000 0.835 78 E CB -0.511 29.371 29.700 0.304 0.000 0.764 78 E HN 0.432 nan 8.360 nan 0.000 0.457 79 L N -0.234 121.000 121.223 0.018 0.000 2.151 79 L HA -0.274 4.066 4.340 0.000 0.000 0.215 79 L C 2.586 179.459 176.870 0.005 0.000 1.084 79 L CA 1.866 56.707 54.840 0.002 0.000 0.764 79 L CB -0.578 41.462 42.059 -0.032 0.000 0.891 79 L HN 0.156 nan 8.230 nan 0.000 0.435 80 R N 0.122 120.622 120.500 -0.000 0.000 2.161 80 R HA -0.016 4.324 4.340 0.000 0.000 0.213 80 R C 2.381 178.687 176.300 0.010 0.000 1.055 80 R CA 1.001 57.103 56.100 0.004 0.000 0.996 80 R CB -0.349 29.948 30.300 -0.004 0.000 0.901 80 R HN 0.481 nan 8.270 nan 0.000 0.456 81 I N -0.117 120.461 120.570 0.014 0.000 2.151 81 I HA -0.224 3.946 4.170 0.000 0.000 0.243 81 I C 0.233 176.358 176.117 0.014 0.000 1.080 81 I CA 1.112 62.421 61.300 0.015 0.000 1.339 81 I CB -0.287 37.725 38.000 0.021 0.000 1.039 81 I HN -0.083 nan 8.210 nan 0.000 0.409 82 R N 3.072 123.583 120.500 0.017 0.000 2.561 82 R HA -0.068 4.272 4.340 0.000 0.000 0.347 82 R C 0.482 176.790 176.300 0.014 0.000 0.916 82 R CA 0.724 56.834 56.100 0.016 0.000 1.063 82 R CB -0.633 29.679 30.300 0.020 0.000 0.916 82 R HN 0.548 nan 8.270 nan 0.000 0.410 83 D N 1.818 122.224 120.400 0.010 0.000 2.254 83 D HA -0.236 4.405 4.640 0.000 0.000 0.201 83 D C 1.028 177.333 176.300 0.009 0.000 0.998 83 D CA 1.536 55.541 54.000 0.008 0.000 0.885 83 D CB -0.086 40.718 40.800 0.006 0.000 0.915 83 D HN 0.585 nan 8.370 nan 0.000 0.460 84 N N -0.508 118.198 118.700 0.009 0.000 2.396 84 N HA -0.014 4.726 4.740 0.000 0.000 0.180 84 N C -0.406 175.114 175.510 0.016 0.000 1.028 84 N CA -0.025 53.031 53.050 0.009 0.000 0.893 84 N CB 0.447 38.939 38.487 0.008 0.000 0.967 84 N HN -0.016 nan 8.380 nan 0.000 0.440 85 V N 2.668 122.594 119.914 0.021 0.000 2.405 85 V HA 0.095 4.215 4.120 0.000 0.000 0.264 85 V C 1.043 177.151 176.094 0.023 0.000 1.048 85 V CA -0.072 62.245 62.300 0.028 0.000 0.966 85 V CB 1.017 32.856 31.823 0.027 0.000 1.015 85 V HN 0.255 nan 8.190 nan 0.000 0.477 86 R N 3.538 124.051 120.500 0.021 0.000 2.080 86 R HA 0.212 4.552 4.340 0.000 0.000 0.222 86 R C 0.485 176.806 176.300 0.035 0.000 1.107 86 R CA 0.577 56.690 56.100 0.021 0.000 0.980 86 R CB 0.088 30.392 30.300 0.006 0.000 0.879 86 R HN 0.440 nan 8.270 nan 0.000 0.439 87 R N 0.147 120.673 120.500 0.044 0.000 2.771 87 R HA 0.537 4.877 4.340 0.000 0.000 0.274 87 R C -1.120 175.215 176.300 0.058 0.000 0.987 87 R CA -0.998 55.136 56.100 0.058 0.000 0.908 87 R CB 2.446 32.796 30.300 0.083 0.000 1.213 87 R HN -0.164 nan 8.270 nan 0.000 0.468 88 V N 2.214 122.155 119.914 0.045 0.000 2.610 88 V HA 0.400 4.520 4.120 0.000 0.000 0.288 88 V C -0.670 175.437 176.094 0.021 0.000 1.055 88 V CA -0.529 61.791 62.300 0.033 0.000 0.902 88 V CB 1.822 33.648 31.823 0.007 0.000 1.030 88 V HN 0.711 nan 8.190 nan 0.000 0.448 89 M N 5.701 125.319 119.600 0.030 0.000 2.022 89 M HA 0.532 5.013 4.480 0.000 0.000 0.298 89 M C -1.245 175.064 176.300 0.015 0.000 0.909 89 M CA -0.470 54.838 55.300 0.013 0.000 0.914 89 M CB 1.433 34.038 32.600 0.010 0.000 1.486 89 M HN 0.403 nan 8.290 nan 0.000 0.415 90 V N 5.761 125.672 119.914 -0.004 0.000 2.162 90 V HA 0.172 4.292 4.120 0.000 0.000 0.255 90 V C 0.413 176.528 176.094 0.034 0.000 1.304 90 V CA -0.361 61.940 62.300 0.002 0.000 1.198 90 V CB 0.139 31.909 31.823 -0.088 0.000 1.333 90 V HN 0.665 nan 8.190 nan 0.000 0.493 91 V N 3.634 123.592 119.914 0.073 0.000 3.185 91 V HA 0.182 4.302 4.120 0.000 0.000 0.305 91 V C 0.539 176.767 176.094 0.225 0.000 1.090 91 V CA -0.092 62.267 62.300 0.099 0.000 1.107 91 V CB 1.678 33.528 31.823 0.044 0.000 1.061 91 V HN 0.791 nan 8.190 nan 0.000 0.480 92 K N 1.647 122.178 120.400 0.219 0.000 2.118 92 K HA 0.454 4.774 4.320 0.000 0.000 0.254 92 K C 0.368 177.021 176.600 0.087 0.000 0.961 92 K CA -0.295 56.138 56.287 0.244 0.000 0.876 92 K CB 1.238 33.867 32.500 0.216 0.000 1.077 92 K HN 0.925 nan 8.250 nan 0.000 0.440 93 S N 2.371 118.069 115.700 -0.003 0.000 2.545 93 S HA -0.147 4.323 4.470 0.000 0.000 0.268 93 S C -0.460 174.155 174.600 0.024 0.000 1.369 93 S CA 0.200 58.401 58.200 0.002 0.000 1.001 93 S CB 0.223 63.381 63.200 -0.071 0.000 0.838 93 S HN 0.692 nan 8.310 nan 0.000 0.520 94 Q N -0.239 119.585 119.800 0.040 0.000 3.100 94 Q HA 0.105 4.446 4.340 0.000 0.000 0.191 94 Q C -1.746 174.294 176.000 0.066 0.000 0.971 94 Q CA -0.403 55.430 55.803 0.050 0.000 1.209 94 Q CB 0.846 29.615 28.738 0.051 0.000 1.803 94 Q HN 0.770 nan 8.270 nan 0.000 0.586 95 E N 3.532 123.770 120.200 0.062 0.000 2.415 95 E HA 0.132 4.483 4.350 0.000 0.000 0.262 95 E C -1.945 174.708 176.600 0.089 0.000 1.038 95 E CA -1.079 55.359 56.400 0.062 0.000 0.921 95 E CB 0.058 29.784 29.700 0.044 0.000 0.950 95 E HN 0.341 nan 8.360 nan 0.000 0.438 96 P HA 0.031 nan 4.420 nan 0.000 0.268 96 P C -0.663 176.711 177.300 0.124 0.000 1.208 96 P CA 0.060 63.220 63.100 0.099 0.000 0.777 96 P CB 0.320 32.061 31.700 0.068 0.000 0.875 97 F N 4.437 124.389 119.950 0.005 0.000 2.402 97 F HA 0.468 4.995 4.527 0.000 0.000 0.355 97 F C 0.528 176.328 175.800 0.000 0.000 1.123 97 F CA -0.581 57.420 58.000 0.001 0.000 1.021 97 F CB 0.514 39.513 39.000 -0.002 0.000 1.160 97 F HN 0.476 nan 8.300 nan 0.000 0.451 98 L N 0.000 121.025 121.223 -0.331 0.000 2.949 98 L HA 0.000 4.340 4.340 0.000 0.000 0.249 98 L CA 0.000 54.731 54.840 -0.181 0.000 0.813 98 L CB 0.000 42.062 42.059 0.005 0.000 0.961 98 L HN 0.000 nan 8.230 nan 0.000 0.502