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 1ibk_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 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 R N 0.848 121.294 120.500 -0.090 0.000 2.873 2 R HA 0.761 5.101 4.340 0.000 0.000 0.264 2 R C -0.786 175.188 176.300 -0.543 0.000 1.026 2 R CA -1.147 54.777 56.100 -0.293 0.000 1.002 2 R CB 1.843 31.926 30.300 -0.360 0.000 1.174 2 R HN 0.557 nan 8.270 nan 0.000 0.488 3 R N 1.087 121.281 120.500 -0.509 0.000 2.357 3 R HA 0.301 4.641 4.340 0.000 0.000 0.296 3 R C -0.875 175.042 176.300 -0.638 0.000 1.052 3 R CA 0.011 55.857 56.100 -0.425 0.000 0.988 3 R CB 0.571 30.754 30.300 -0.195 0.000 1.025 3 R HN 0.477 nan 8.270 nan 0.000 0.469 4 Y N -0.030 120.241 120.300 -0.047 0.000 2.698 4 Y HA 0.350 4.900 4.550 0.000 0.000 0.332 4 Y C -0.180 175.641 175.900 -0.133 0.000 1.119 4 Y CA -1.117 56.945 58.100 -0.064 0.000 1.109 4 Y CB 1.759 40.182 38.460 -0.062 0.000 1.308 4 Y HN 0.402 nan 8.280 nan 0.000 0.499 5 E N 0.613 120.835 120.200 0.037 0.000 2.224 5 E HA 0.522 4.872 4.350 0.000 0.000 0.265 5 E C -1.618 174.865 176.600 -0.196 0.000 0.878 5 E CA -0.701 55.564 56.400 -0.224 0.000 0.759 5 E CB 2.382 32.031 29.700 -0.086 0.000 1.164 5 E HN 0.297 nan 8.360 nan 0.000 0.414 6 V N 3.737 123.459 119.914 -0.321 0.000 2.217 6 V HA 0.159 4.279 4.120 0.000 0.000 0.264 6 V C 0.038 176.057 176.094 -0.125 0.000 1.107 6 V CA -0.954 61.259 62.300 -0.145 0.000 0.913 6 V CB -0.157 31.652 31.823 -0.024 0.000 1.153 6 V HN 0.585 nan 8.190 nan 0.000 0.469 7 N N 4.534 123.214 118.700 -0.034 0.000 2.492 7 N HA 0.484 5.224 4.740 0.000 0.000 0.260 7 N C -0.612 174.914 175.510 0.027 0.000 1.215 7 N CA 0.260 53.353 53.050 0.072 0.000 0.923 7 N CB 1.927 40.510 38.487 0.161 0.000 1.092 7 N HN 0.490 nan 8.380 nan 0.000 0.448 8 I N 1.371 121.944 120.570 0.005 0.000 2.644 8 I HA 0.208 4.378 4.170 0.000 0.000 0.291 8 I C -0.955 175.082 176.117 -0.135 0.000 1.180 8 I CA -0.855 60.423 61.300 -0.036 0.000 1.040 8 I CB 2.307 40.315 38.000 0.014 0.000 1.255 8 I HN 0.030 nan 8.210 nan 0.000 0.422 9 V N 6.563 126.352 119.914 -0.209 0.000 2.444 9 V HA 0.529 4.649 4.120 0.000 0.000 0.294 9 V C -0.325 175.645 176.094 -0.206 0.000 1.022 9 V CA -0.516 61.536 62.300 -0.412 0.000 0.850 9 V CB 1.475 32.882 31.823 -0.693 0.000 0.992 9 V HN 0.418 nan 8.190 nan 0.000 0.426 10 L N 2.248 123.410 121.223 -0.102 0.000 2.260 10 L HA 0.611 4.951 4.340 0.000 0.000 0.265 10 L C 0.494 177.366 176.870 0.005 0.000 1.015 10 L CA -0.821 54.014 54.840 -0.007 0.000 0.826 10 L CB 0.612 42.716 42.059 0.076 0.000 1.373 10 L HN 0.503 nan 8.230 nan 0.000 0.450 11 N N 2.371 121.072 118.700 0.003 0.000 2.411 11 N HA 0.013 4.753 4.740 0.000 0.000 0.261 11 N C -1.816 173.696 175.510 0.003 0.000 1.248 11 N CA -0.824 52.222 53.050 -0.005 0.000 0.885 11 N CB 1.007 39.487 38.487 -0.013 0.000 1.062 11 N HN 0.415 nan 8.380 nan 0.000 0.471 12 P HA 0.018 nan 4.420 nan 0.000 0.236 12 P C -0.309 176.967 177.300 -0.039 0.000 1.177 12 P CA 0.562 63.673 63.100 0.018 0.000 0.773 12 P CB 0.375 32.112 31.700 0.061 0.000 0.878 13 N N 0.442 119.120 118.700 -0.036 0.000 2.389 13 N HA 0.147 4.887 4.740 0.000 0.000 0.237 13 N C 0.285 175.760 175.510 -0.057 0.000 1.148 13 N CA 0.052 53.078 53.050 -0.040 0.000 0.854 13 N CB 0.092 38.566 38.487 -0.022 0.000 1.115 13 N HN 0.293 nan 8.380 nan 0.000 0.492 14 L N 0.680 121.846 121.223 -0.094 0.000 2.326 14 L HA 0.197 4.537 4.340 0.000 0.000 0.278 14 L C 0.567 177.374 176.870 -0.105 0.000 1.092 14 L CA -0.790 53.991 54.840 -0.099 0.000 0.810 14 L CB 0.815 42.799 42.059 -0.125 0.000 1.153 14 L HN 0.036 nan 8.230 nan 0.000 0.439 15 D N 1.554 121.911 120.400 -0.071 0.000 2.302 15 D HA -0.006 4.634 4.640 0.000 0.000 0.248 15 D C 0.846 177.108 176.300 -0.063 0.000 1.094 15 D CA -0.349 53.616 54.000 -0.059 0.000 0.897 15 D CB 1.254 42.032 40.800 -0.037 0.000 1.200 15 D HN 0.437 nan 8.370 nan 0.000 0.429 16 Q N 2.079 121.844 119.800 -0.059 0.000 2.242 16 Q HA -0.225 4.115 4.340 0.000 0.000 0.211 16 Q C 1.341 177.323 176.000 -0.030 0.000 0.992 16 Q CA 2.131 57.905 55.803 -0.048 0.000 0.889 16 Q CB -0.350 28.371 28.738 -0.029 0.000 0.913 16 Q HN 0.510 nan 8.270 nan 0.000 0.422 17 S N -0.538 115.148 115.700 -0.024 0.000 2.406 17 S HA -0.045 4.425 4.470 0.000 0.000 0.224 17 S C 1.734 176.326 174.600 -0.014 0.000 1.030 17 S CA 0.838 59.030 58.200 -0.014 0.000 0.958 17 S CB -0.087 63.107 63.200 -0.011 0.000 0.811 17 S HN 0.508 nan 8.310 nan 0.000 0.489 18 Q N 1.036 120.822 119.800 -0.023 0.000 2.046 18 Q HA 0.010 4.351 4.340 0.000 0.000 0.200 18 Q C 2.301 178.289 176.000 -0.021 0.000 0.975 18 Q CA 1.049 56.840 55.803 -0.021 0.000 0.836 18 Q CB -0.401 28.321 28.738 -0.028 0.000 0.896 18 Q HN 0.460 nan 8.270 nan 0.000 0.428 19 L N 0.734 121.931 121.223 -0.043 0.000 1.970 19 L HA -0.210 4.130 4.340 0.000 0.000 0.212 19 L C 2.380 179.252 176.870 0.003 0.000 1.071 19 L CA 1.737 56.549 54.840 -0.047 0.000 0.751 19 L CB -0.551 41.434 42.059 -0.123 0.000 0.889 19 L HN 0.219 nan 8.230 nan 0.000 0.432 20 A N -0.134 122.688 122.820 0.004 0.000 1.997 20 A HA -0.295 4.025 4.320 0.000 0.000 0.221 20 A C 2.199 179.801 177.584 0.029 0.000 1.172 20 A CA 2.188 54.241 52.037 0.027 0.000 0.645 20 A CB -1.061 17.950 19.000 0.017 0.000 0.813 20 A HN 0.598 nan 8.150 nan 0.000 0.454 21 L N -0.308 120.925 121.223 0.017 0.000 2.046 21 L HA -0.157 4.183 4.340 0.000 0.000 0.208 21 L C 2.219 179.106 176.870 0.028 0.000 1.077 21 L CA 2.429 57.280 54.840 0.017 0.000 0.747 21 L CB -0.605 41.459 42.059 0.008 0.000 0.896 21 L HN 0.369 nan 8.230 nan 0.000 0.432 22 E N 0.364 120.586 120.200 0.037 0.000 2.017 22 E HA -0.224 4.126 4.350 0.000 0.000 0.193 22 E C 2.148 178.794 176.600 0.077 0.000 0.997 22 E CA 1.420 57.852 56.400 0.055 0.000 0.804 22 E CB -0.438 29.302 29.700 0.066 0.000 0.757 22 E HN 0.539 nan 8.360 nan 0.000 0.448 23 K N 0.647 121.111 120.400 0.106 0.000 2.228 23 K HA -0.225 4.095 4.320 0.000 0.000 0.205 23 K C 2.066 178.704 176.600 0.063 0.000 1.045 23 K CA 1.309 57.676 56.287 0.134 0.000 0.931 23 K CB -0.044 32.554 32.500 0.163 0.000 0.727 23 K HN 0.020 nan 8.250 nan 0.000 0.458 24 E N 1.330 121.556 120.200 0.043 0.000 2.008 24 E HA -0.075 4.275 4.350 0.000 0.000 0.191 24 E C 1.768 178.372 176.600 0.006 0.000 0.986 24 E CA 1.005 57.415 56.400 0.017 0.000 0.807 24 E CB -0.148 29.562 29.700 0.015 0.000 0.766 24 E HN 0.190 nan 8.360 nan 0.000 0.450 25 I N 0.689 121.269 120.570 0.017 0.000 2.315 25 I HA -0.289 3.881 4.170 0.000 0.000 0.251 25 I C 2.332 178.458 176.117 0.015 0.000 1.125 25 I CA 0.968 62.277 61.300 0.016 0.000 1.392 25 I CB -0.362 37.652 38.000 0.023 0.000 1.065 25 I HN 0.202 nan 8.210 nan 0.000 0.424 26 I N 0.195 120.777 120.570 0.020 0.000 2.142 26 I HA -0.293 3.877 4.170 0.000 0.000 0.240 26 I C 2.745 178.820 176.117 -0.070 0.000 1.078 26 I CA 1.284 62.587 61.300 0.004 0.000 1.343 26 I CB -0.421 37.610 38.000 0.053 0.000 1.046 26 I HN 0.299 nan 8.210 nan 0.000 0.405 27 Q N 0.569 120.306 119.800 -0.105 0.000 2.112 27 Q HA -0.215 4.125 4.340 0.000 0.000 0.206 27 Q C 2.304 178.258 176.000 -0.077 0.000 0.987 27 Q CA 1.472 57.194 55.803 -0.136 0.000 0.858 27 Q CB -0.458 28.219 28.738 -0.100 0.000 0.905 27 Q HN 0.462 nan 8.270 nan 0.000 0.420 28 R N 0.499 120.973 120.500 -0.043 0.000 2.096 28 R HA -0.087 4.253 4.340 0.000 0.000 0.229 28 R C 2.270 178.557 176.300 -0.021 0.000 1.134 28 R CA 1.319 57.399 56.100 -0.034 0.000 0.917 28 R CB -1.396 28.890 30.300 -0.023 0.000 0.832 28 R HN 0.309 nan 8.270 nan 0.000 0.430 29 A N 2.085 124.917 122.820 0.020 0.000 1.883 29 A HA -0.256 4.064 4.320 0.000 0.000 0.222 29 A C 2.492 180.173 177.584 0.162 0.000 1.339 29 A CA 2.292 54.402 52.037 0.121 0.000 0.692 29 A CB -1.208 17.874 19.000 0.136 0.000 0.845 29 A HN 0.297 nan 8.150 nan 0.000 0.467 30 L N -1.184 120.080 121.223 0.068 0.000 2.011 30 L HA -0.330 4.010 4.340 0.000 0.000 0.225 30 L C 2.821 179.718 176.870 0.045 0.000 1.084 30 L CA 2.128 56.990 54.840 0.037 0.000 0.791 30 L CB -1.049 40.955 42.059 -0.092 0.000 0.898 30 L HN 0.482 nan 8.230 nan 0.000 0.440 31 E N 0.484 120.676 120.200 -0.015 0.000 2.021 31 E HA -0.255 4.095 4.350 0.000 0.000 0.200 31 E C 1.842 178.409 176.600 -0.055 0.000 1.015 31 E CA 1.816 58.197 56.400 -0.032 0.000 0.824 31 E CB -0.742 28.929 29.700 -0.048 0.000 0.762 31 E HN 0.593 nan 8.360 nan 0.000 0.454 32 N N -0.538 118.091 118.700 -0.118 0.000 2.314 32 N HA -0.216 4.524 4.740 0.000 0.000 0.191 32 N C 1.375 176.632 175.510 -0.421 0.000 1.007 32 N CA 1.002 53.885 53.050 -0.279 0.000 0.883 32 N CB -0.188 38.067 38.487 -0.387 0.000 0.969 32 N HN 0.244 nan 8.380 nan 0.000 0.441 33 Y N -1.276 119.008 120.300 -0.028 0.000 2.449 33 Y HA 0.250 4.800 4.550 0.000 0.000 0.254 33 Y C 1.684 177.575 175.900 -0.015 0.000 1.140 33 Y CA 0.103 58.189 58.100 -0.024 0.000 1.272 33 Y CB 1.118 39.558 38.460 -0.033 0.000 1.114 33 Y HN 0.052 nan 8.280 nan 0.000 0.525 34 G N 0.183 109.030 108.800 0.079 0.000 2.163 34 G HA2 -0.214 3.746 3.960 0.000 0.000 0.213 34 G HA3 -0.214 3.746 3.960 0.000 0.000 0.213 34 G C 0.295 175.233 174.900 0.063 0.000 0.991 34 G CA -0.236 44.898 45.100 0.058 0.000 0.653 34 G HN 0.496 nan 8.290 nan 0.000 0.518 35 A N 1.002 123.866 122.820 0.072 0.000 2.752 35 A HA 0.502 4.822 4.320 0.000 0.000 0.292 35 A C 0.978 178.573 177.584 0.018 0.000 1.597 35 A CA 0.727 52.794 52.037 0.051 0.000 1.241 35 A CB -0.285 18.735 19.000 0.034 0.000 1.061 35 A HN 0.687 nan 8.150 nan 0.000 0.576 36 R N 3.364 123.879 120.500 0.025 0.000 2.291 36 R HA 0.284 4.624 4.340 0.000 0.000 0.333 36 R C -0.767 175.535 176.300 0.004 0.000 1.082 36 R CA -0.320 55.786 56.100 0.009 0.000 0.948 36 R CB 0.114 30.423 30.300 0.014 0.000 1.009 36 R HN 0.393 nan 8.270 nan 0.000 0.460 37 V N 5.808 125.716 119.914 -0.011 0.000 2.485 37 V HA -0.013 4.107 4.120 0.000 0.000 0.287 37 V C 1.110 177.217 176.094 0.022 0.000 1.022 37 V CA 0.434 62.731 62.300 -0.006 0.000 1.067 37 V CB 1.043 32.849 31.823 -0.029 0.000 0.967 37 V HN 0.895 nan 8.190 nan 0.000 0.479 38 E N 3.801 124.019 120.200 0.030 0.000 2.364 38 E HA 0.121 4.471 4.350 0.000 0.000 0.196 38 E C 0.261 176.915 176.600 0.089 0.000 0.990 38 E CA 0.287 56.715 56.400 0.047 0.000 0.886 38 E CB 0.464 30.185 29.700 0.034 0.000 0.866 38 E HN 0.870 nan 8.360 nan 0.000 0.493 39 K N -0.878 119.596 120.400 0.124 0.000 2.880 39 K HA 0.185 4.505 4.320 0.000 0.000 0.302 39 K C -0.797 175.986 176.600 0.304 0.000 1.135 39 K CA -0.545 55.863 56.287 0.203 0.000 0.917 39 K CB 0.553 33.188 32.500 0.226 0.000 1.387 39 K HN -0.061 nan 8.250 nan 0.000 0.380 40 V N -1.709 118.402 119.914 0.329 0.000 3.284 40 V HA 0.782 4.902 4.120 0.000 0.000 0.309 40 V C -0.940 175.355 176.094 0.334 0.000 1.190 40 V CA -0.387 62.140 62.300 0.378 0.000 1.038 40 V CB 1.765 33.806 31.823 0.363 0.000 1.198 40 V HN 0.942 nan 8.190 nan 0.000 0.465 41 E N -0.049 120.286 120.200 0.226 0.000 2.415 41 E HA 0.283 4.633 4.350 0.000 0.000 0.302 41 E C -1.790 174.808 176.600 -0.003 0.000 0.907 41 E CA -0.299 56.148 56.400 0.077 0.000 0.798 41 E CB 1.987 31.657 29.700 -0.050 0.000 1.315 41 E HN 0.850 nan 8.360 nan 0.000 0.396 42 E N 4.258 124.451 120.200 -0.012 0.000 2.206 42 E HA 0.148 4.498 4.350 0.000 0.000 0.244 42 E C 0.704 177.261 176.600 -0.072 0.000 1.055 42 E CA -0.097 56.279 56.400 -0.039 0.000 0.970 42 E CB 0.097 29.827 29.700 0.051 0.000 1.256 42 E HN 0.457 nan 8.360 nan 0.000 0.456 43 L N 1.451 122.598 121.223 -0.127 0.000 2.046 43 L HA 0.024 4.364 4.340 0.000 0.000 0.208 43 L C 1.463 178.281 176.870 -0.086 0.000 1.077 43 L CA 2.126 56.893 54.840 -0.122 0.000 0.747 43 L CB -1.515 40.447 42.059 -0.161 0.000 0.896 43 L HN 0.744 nan 8.230 nan 0.000 0.432 44 G N -0.667 108.019 108.800 -0.191 0.000 2.826 44 G HA2 -0.235 3.725 3.960 0.000 0.000 0.233 44 G HA3 -0.235 3.725 3.960 0.000 0.000 0.233 44 G C -0.299 174.698 174.900 0.162 0.000 1.296 44 G CA -0.150 44.957 45.100 0.012 0.000 1.001 44 G HN 0.143 nan 8.290 nan 0.000 0.576 45 L N 1.092 122.459 121.223 0.241 0.000 2.329 45 L HA 0.851 5.191 4.340 0.000 0.000 0.279 45 L C 0.571 177.517 176.870 0.126 0.000 1.014 45 L CA -0.787 54.196 54.840 0.239 0.000 0.814 45 L CB 1.891 44.071 42.059 0.201 0.000 1.257 45 L HN 0.651 nan 8.230 nan 0.000 0.424 46 R N 1.611 122.196 120.500 0.143 0.000 2.774 46 R HA 0.485 4.825 4.340 0.000 0.000 0.272 46 R C -1.128 175.203 176.300 0.053 0.000 1.000 46 R CA -1.221 54.892 56.100 0.023 0.000 0.906 46 R CB 1.962 32.165 30.300 -0.162 0.000 1.227 46 R HN 0.405 nan 8.270 nan 0.000 0.468 47 R N 2.245 122.745 120.500 0.001 0.000 2.291 47 R HA 0.187 4.527 4.340 0.000 0.000 0.333 47 R C -0.047 176.247 176.300 -0.010 0.000 1.082 47 R CA -0.085 56.017 56.100 0.004 0.000 0.948 47 R CB -0.424 29.872 30.300 -0.006 0.000 1.009 47 R HN 0.436 nan 8.270 nan 0.000 0.460 48 L N 1.586 122.805 121.223 -0.006 0.000 2.461 48 L HA 0.050 4.390 4.340 0.000 0.000 0.272 48 L C 1.690 178.508 176.870 -0.086 0.000 1.197 48 L CA -0.090 54.704 54.840 -0.076 0.000 0.836 48 L CB 0.593 42.553 42.059 -0.164 0.000 1.105 48 L HN 0.602 nan 8.230 nan 0.000 0.477 49 A N 3.279 126.049 122.820 -0.083 0.000 2.067 49 A HA -0.060 4.260 4.320 0.000 0.000 0.219 49 A C 0.268 177.954 177.584 0.170 0.000 1.158 49 A CA 1.168 53.247 52.037 0.070 0.000 0.661 49 A CB -0.430 18.681 19.000 0.185 0.000 0.801 49 A HN 0.717 nan 8.150 nan 0.000 0.452 50 Y N -3.814 116.510 120.300 0.040 0.000 2.552 50 Y HA 0.623 5.173 4.550 0.000 0.000 0.337 50 Y C -3.217 172.705 175.900 0.037 0.000 1.094 50 Y CA -3.586 54.533 58.100 0.032 0.000 1.028 50 Y CB 0.348 38.824 38.460 0.027 0.000 1.321 50 Y HN -0.113 nan 8.280 nan 0.000 0.456 51 P HA 0.189 nan 4.420 nan 0.000 0.265 51 P C -0.617 176.725 177.300 0.071 0.000 1.193 51 P CA 0.510 63.639 63.100 0.049 0.000 0.765 51 P CB 1.364 33.108 31.700 0.073 0.000 0.823 52 I N 1.902 122.466 120.570 -0.010 0.000 2.382 52 I HA 0.356 4.526 4.170 0.000 0.000 0.286 52 I C 0.494 176.621 176.117 0.017 0.000 1.002 52 I CA -0.880 60.429 61.300 0.015 0.000 1.135 52 I CB 1.420 39.382 38.000 -0.063 0.000 1.288 52 I HN 0.526 nan 8.210 nan 0.000 0.448 53 A N 6.146 128.989 122.820 0.039 0.000 2.667 53 A HA -0.224 4.096 4.320 0.000 0.000 0.298 53 A C 1.273 178.869 177.584 0.020 0.000 1.483 53 A CA 1.042 53.094 52.037 0.024 0.000 0.738 53 A CB -1.299 17.706 19.000 0.008 0.000 1.067 53 A HN 0.889 nan 8.150 nan 0.000 0.451 54 K N -1.456 118.963 120.400 0.030 0.000 3.517 54 K HA -0.254 4.066 4.320 0.000 0.000 0.320 54 K C 0.112 176.724 176.600 0.020 0.000 0.769 54 K CA 1.871 58.174 56.287 0.026 0.000 1.397 54 K CB -1.976 30.535 32.500 0.018 0.000 1.376 54 K HN 1.091 nan 8.250 nan 0.000 0.456 55 D N 2.768 123.175 120.400 0.011 0.000 2.390 55 D HA 0.071 4.711 4.640 0.000 0.000 0.249 55 D C -1.415 174.886 176.300 0.001 0.000 1.144 55 D CA -1.313 52.690 54.000 0.005 0.000 0.880 55 D CB 1.045 41.844 40.800 -0.002 0.000 1.182 55 D HN 0.074 nan 8.370 nan 0.000 0.451 56 P HA 0.045 nan 4.420 nan 0.000 0.257 56 P C -0.416 176.887 177.300 0.004 0.000 1.281 56 P CA 0.382 63.485 63.100 0.004 0.000 0.826 56 P CB 0.620 32.328 31.700 0.014 0.000 1.237 57 Q N -1.099 118.707 119.800 0.010 0.000 2.683 57 Q HA 0.766 5.106 4.340 0.000 0.000 0.302 57 Q C -0.518 175.507 176.000 0.041 0.000 1.042 57 Q CA -1.035 54.791 55.803 0.039 0.000 0.773 57 Q CB 2.092 30.860 28.738 0.050 0.000 1.508 57 Q HN -0.038 nan 8.270 nan 0.000 0.459 58 G N 0.001 108.866 108.800 0.109 0.000 2.755 58 G HA2 0.392 4.352 3.960 0.000 0.000 0.297 58 G HA3 0.392 4.352 3.960 0.000 0.000 0.297 58 G C -2.476 172.511 174.900 0.145 0.000 1.441 58 G CA -0.435 44.686 45.100 0.036 0.000 0.964 58 G HN 0.380 nan 8.290 nan 0.000 0.540 59 Y N 2.191 122.421 120.300 -0.116 0.000 2.434 59 Y HA 0.691 5.241 4.550 0.000 0.000 0.341 59 Y C -0.857 174.971 175.900 -0.121 0.000 0.965 59 Y CA -1.611 56.480 58.100 -0.015 0.000 1.205 59 Y CB 0.324 38.773 38.460 -0.018 0.000 1.121 59 Y HN 0.331 nan 8.280 nan 0.000 0.507 60 F N 5.801 125.489 119.950 -0.435 0.000 2.379 60 F HA 0.541 5.068 4.527 0.000 0.000 0.332 60 F C -0.112 175.409 175.800 -0.466 0.000 1.096 60 F CA -0.449 57.344 58.000 -0.343 0.000 1.105 60 F CB 0.789 39.665 39.000 -0.206 0.000 1.189 60 F HN 0.308 nan 8.300 nan 0.000 0.515 61 L N 0.046 121.199 121.223 -0.116 0.000 2.242 61 L HA 0.603 4.943 4.340 0.000 0.000 0.261 61 L C -1.701 175.134 176.870 -0.059 0.000 1.052 61 L CA -1.020 53.690 54.840 -0.217 0.000 0.972 61 L CB 2.215 44.078 42.059 -0.326 0.000 1.562 61 L HN 0.737 nan 8.230 nan 0.000 0.509 62 W N 0.748 121.703 121.300 -0.575 0.000 4.200 62 W HA 0.304 4.964 4.660 0.000 0.000 0.272 62 W C -2.274 174.019 176.519 -0.376 0.000 1.249 62 W CA -0.502 56.633 57.345 -0.350 0.000 1.440 62 W CB 0.080 29.439 29.460 -0.167 0.000 0.941 62 W HN 0.119 nan 8.180 nan 0.000 0.395 63 Y N 3.947 124.061 120.300 -0.309 0.000 2.328 63 Y HA 0.337 4.887 4.550 0.000 0.000 0.333 63 Y C 0.471 175.991 175.900 -0.634 0.000 0.958 63 Y CA -1.032 56.878 58.100 -0.317 0.000 1.167 63 Y CB 1.719 40.098 38.460 -0.135 0.000 1.151 63 Y HN 0.359 nan 8.280 nan 0.000 0.470 64 Q N 4.489 123.923 119.800 -0.609 0.000 2.361 64 Q HA 0.502 4.842 4.340 0.000 0.000 0.250 64 Q C -0.717 175.188 176.000 -0.158 0.000 1.023 64 Q CA -0.498 54.987 55.803 -0.530 0.000 0.915 64 Q CB 0.620 29.092 28.738 -0.444 0.000 1.238 64 Q HN 0.716 nan 8.270 nan 0.000 0.451 65 V N 1.249 121.115 119.914 -0.080 0.000 3.267 65 V HA 0.613 4.733 4.120 0.000 0.000 0.317 65 V C -0.738 175.373 176.094 0.027 0.000 1.131 65 V CA -0.656 61.646 62.300 0.004 0.000 1.031 65 V CB 1.907 33.754 31.823 0.039 0.000 1.159 65 V HN 0.904 nan 8.190 nan 0.000 0.454 66 E N 1.822 122.048 120.200 0.043 0.000 2.923 66 E HA 0.466 4.816 4.350 0.000 0.000 0.266 66 E C -0.667 175.977 176.600 0.073 0.000 1.157 66 E CA -0.507 55.906 56.400 0.021 0.000 0.795 66 E CB 0.972 30.665 29.700 -0.011 0.000 1.454 66 E HN 0.903 nan 8.360 nan 0.000 0.386 67 M N 0.118 119.823 119.600 0.174 0.000 2.852 67 M HA 0.764 5.244 4.480 0.000 0.000 0.301 67 M C -2.635 173.792 176.300 0.211 0.000 1.229 67 M CA -2.514 52.888 55.300 0.169 0.000 0.832 67 M CB 1.544 34.239 32.600 0.159 0.000 1.726 67 M HN -0.095 nan 8.290 nan 0.000 0.497 68 P HA 0.214 nan 4.420 nan 0.000 0.287 68 P C -0.759 176.632 177.300 0.152 0.000 1.294 68 P CA -0.124 63.055 63.100 0.131 0.000 0.776 68 P CB 0.837 32.587 31.700 0.085 0.000 0.889 69 E N 2.681 123.004 120.200 0.205 0.000 2.136 69 E HA -0.298 4.052 4.350 0.000 0.000 0.202 69 E C 1.242 177.874 176.600 0.053 0.000 1.019 69 E CA 1.858 58.374 56.400 0.195 0.000 0.819 69 E CB -1.123 28.694 29.700 0.195 0.000 0.739 69 E HN 0.550 nan 8.360 nan 0.000 0.458 70 D N 0.150 120.581 120.400 0.051 0.000 2.411 70 D HA -0.189 4.451 4.640 0.000 0.000 0.226 70 D C 1.260 177.565 176.300 0.009 0.000 0.988 70 D CA 0.719 54.734 54.000 0.025 0.000 0.938 70 D CB 0.056 40.876 40.800 0.033 0.000 0.883 70 D HN 0.147 nan 8.370 nan 0.000 0.525 71 R N 0.084 120.582 120.500 -0.004 0.000 2.144 71 R HA 0.121 4.461 4.340 0.000 0.000 0.195 71 R C 2.625 178.835 176.300 -0.150 0.000 1.077 71 R CA 0.344 56.431 56.100 -0.023 0.000 1.120 71 R CB -0.851 29.490 30.300 0.068 0.000 1.060 71 R HN 0.064 nan 8.270 nan 0.000 0.520 72 V N 3.278 123.069 119.914 -0.204 0.000 2.314 72 V HA -0.450 3.670 4.120 0.000 0.000 0.256 72 V C 2.164 178.079 176.094 -0.298 0.000 1.090 72 V CA 2.506 64.602 62.300 -0.341 0.000 1.105 72 V CB -0.840 30.666 31.823 -0.529 0.000 0.785 72 V HN 0.417 nan 8.190 nan 0.000 0.464 73 N N -0.384 118.184 118.700 -0.220 0.000 2.104 73 N HA -0.186 4.554 4.740 0.000 0.000 0.190 73 N C 1.480 176.868 175.510 -0.203 0.000 1.024 73 N CA 2.077 55.020 53.050 -0.177 0.000 0.853 73 N CB -0.247 38.171 38.487 -0.115 0.000 1.008 73 N HN 0.671 nan 8.380 nan 0.000 0.424 74 D N 1.032 121.293 120.400 -0.231 0.000 2.123 74 D HA -0.089 4.551 4.640 0.000 0.000 0.200 74 D C 1.989 177.932 176.300 -0.595 0.000 0.976 74 D CA 0.115 53.948 54.000 -0.277 0.000 0.831 74 D CB -0.279 40.431 40.800 -0.151 0.000 0.974 74 D HN 0.106 nan 8.370 nan 0.000 0.469 75 L N 1.330 122.036 121.223 -0.861 0.000 1.990 75 L HA -0.194 4.146 4.340 0.000 0.000 0.213 75 L C 2.049 178.620 176.870 -0.497 0.000 1.072 75 L CA 2.221 56.414 54.840 -1.077 0.000 0.755 75 L CB -1.241 40.448 42.059 -0.615 0.000 0.889 75 L HN 0.071 nan 8.230 nan 0.000 0.432 76 A N 0.134 122.756 122.820 -0.330 0.000 1.948 76 A HA -0.258 4.062 4.320 0.000 0.000 0.220 76 A C 2.317 179.812 177.584 -0.148 0.000 1.177 76 A CA 1.850 53.770 52.037 -0.195 0.000 0.636 76 A CB -0.519 18.381 19.000 -0.166 0.000 0.815 76 A HN 0.580 nan 8.150 nan 0.000 0.449 77 R N -1.065 119.337 120.500 -0.163 0.000 2.075 77 R HA -0.154 4.186 4.340 0.000 0.000 0.230 77 R C 2.301 178.558 176.300 -0.072 0.000 1.140 77 R CA 1.500 57.541 56.100 -0.097 0.000 0.928 77 R CB -0.471 29.780 30.300 -0.082 0.000 0.834 77 R HN 0.564 nan 8.270 nan 0.000 0.429 78 E N 1.221 121.371 120.200 -0.084 0.000 2.108 78 E HA -0.225 4.125 4.350 0.000 0.000 0.203 78 E C 1.887 178.492 176.600 0.008 0.000 1.022 78 E CA 1.554 57.959 56.400 0.009 0.000 0.823 78 E CB -0.395 29.382 29.700 0.129 0.000 0.744 78 E HN 0.260 nan 8.360 nan 0.000 0.456 79 L N -0.309 120.896 121.223 -0.030 0.000 2.042 79 L HA -0.190 4.150 4.340 0.000 0.000 0.210 79 L C 2.712 179.580 176.870 -0.002 0.000 1.076 79 L CA 1.664 56.501 54.840 -0.005 0.000 0.749 79 L CB -0.370 41.677 42.059 -0.020 0.000 0.893 79 L HN 0.163 nan 8.230 nan 0.000 0.432 80 R N -0.079 120.410 120.500 -0.019 0.000 2.115 80 R HA -0.113 4.227 4.340 0.000 0.000 0.230 80 R C 2.203 178.500 176.300 -0.004 0.000 1.111 80 R CA 1.050 57.142 56.100 -0.013 0.000 0.976 80 R CB -0.382 29.905 30.300 -0.022 0.000 0.870 80 R HN 0.361 nan 8.270 nan 0.000 0.445 81 I N 1.095 121.665 120.570 0.000 0.000 2.091 81 I HA -0.323 3.847 4.170 0.000 0.000 0.240 81 I C 0.774 176.896 176.117 0.008 0.000 1.046 81 I CA 1.192 62.496 61.300 0.006 0.000 1.306 81 I CB -0.514 37.494 38.000 0.014 0.000 1.018 81 I HN 0.046 nan 8.210 nan 0.000 0.404 82 R N 2.508 123.016 120.500 0.012 0.000 2.486 82 R HA -0.121 4.219 4.340 0.000 0.000 0.304 82 R C 0.605 176.910 176.300 0.008 0.000 0.913 82 R CA 0.441 56.549 56.100 0.013 0.000 1.124 82 R CB -0.202 30.111 30.300 0.020 0.000 0.891 82 R HN 0.338 nan 8.270 nan 0.000 0.410 83 D N 1.727 122.130 120.400 0.006 0.000 2.144 83 D HA -0.119 4.521 4.640 0.000 0.000 0.199 83 D C 0.985 177.285 176.300 0.001 0.000 0.984 83 D CA 1.212 55.214 54.000 0.003 0.000 0.834 83 D CB 0.094 40.895 40.800 0.002 0.000 0.955 83 D HN 0.463 nan 8.370 nan 0.000 0.465 84 N N 0.282 118.983 118.700 0.003 0.000 2.521 84 N HA -0.032 4.708 4.740 0.000 0.000 0.188 84 N C -0.156 175.354 175.510 0.001 0.000 1.146 84 N CA 0.099 53.149 53.050 0.001 0.000 0.893 84 N CB 0.881 39.370 38.487 0.003 0.000 0.975 84 N HN 0.050 nan 8.380 nan 0.000 0.451 85 V N 2.864 122.779 119.914 0.002 0.000 2.368 85 V HA 0.133 4.253 4.120 0.000 0.000 0.266 85 V C 1.302 177.384 176.094 -0.020 0.000 1.045 85 V CA -0.333 61.965 62.300 -0.005 0.000 0.899 85 V CB 1.339 33.165 31.823 0.005 0.000 1.006 85 V HN 0.053 nan 8.190 nan 0.000 0.470 86 R N 3.529 124.003 120.500 -0.044 0.000 2.055 86 R HA 0.241 4.581 4.340 0.000 0.000 0.226 86 R C 0.781 177.053 176.300 -0.047 0.000 1.135 86 R CA 0.892 56.961 56.100 -0.051 0.000 0.959 86 R CB 0.050 30.299 30.300 -0.085 0.000 0.854 86 R HN 0.474 nan 8.270 nan 0.000 0.431 87 R N 0.021 120.477 120.500 -0.072 0.000 2.626 87 R HA 0.470 4.810 4.340 0.000 0.000 0.274 87 R C -1.517 174.758 176.300 -0.042 0.000 1.031 87 R CA -0.527 55.546 56.100 -0.046 0.000 0.898 87 R CB 2.864 33.144 30.300 -0.034 0.000 1.222 87 R HN -0.136 nan 8.270 nan 0.000 0.455 88 V N 3.700 123.603 119.914 -0.018 0.000 2.638 88 V HA 0.572 4.692 4.120 0.000 0.000 0.306 88 V C -0.526 175.565 176.094 -0.005 0.000 1.052 88 V CA -0.721 61.572 62.300 -0.012 0.000 0.885 88 V CB 2.013 33.825 31.823 -0.018 0.000 0.999 88 V HN 0.752 nan 8.190 nan 0.000 0.424 89 M N 5.060 124.663 119.600 0.005 0.000 2.271 89 M HA 0.617 5.097 4.480 0.000 0.000 0.285 89 M C -1.901 174.398 176.300 -0.001 0.000 1.059 89 M CA -0.462 54.844 55.300 0.010 0.000 0.940 89 M CB 2.073 34.700 32.600 0.044 0.000 1.636 89 M HN 0.394 nan 8.290 nan 0.000 0.460 90 V N 5.754 125.653 119.914 -0.026 0.000 2.225 90 V HA 0.281 4.401 4.120 0.000 0.000 0.264 90 V C 0.068 176.170 176.094 0.012 0.000 1.067 90 V CA -0.693 61.584 62.300 -0.039 0.000 0.903 90 V CB 0.503 32.247 31.823 -0.131 0.000 1.136 90 V HN 0.711 nan 8.190 nan 0.000 0.456 91 V N 3.073 123.024 119.914 0.060 0.000 3.139 91 V HA 0.107 4.227 4.120 0.000 0.000 0.307 91 V C 0.837 177.038 176.094 0.180 0.000 1.095 91 V CA -0.206 62.154 62.300 0.100 0.000 1.160 91 V CB 0.622 32.507 31.823 0.104 0.000 1.003 91 V HN 0.687 nan 8.190 nan 0.000 0.489 92 K N 1.530 122.043 120.400 0.188 0.000 2.144 92 K HA 0.357 4.677 4.320 0.000 0.000 0.270 92 K C 0.178 176.825 176.600 0.078 0.000 1.005 92 K CA -0.342 56.068 56.287 0.204 0.000 0.932 92 K CB 1.023 33.610 32.500 0.144 0.000 1.021 92 K HN 0.719 nan 8.250 nan 0.000 0.462 93 S N 1.865 117.560 115.700 -0.009 0.000 2.566 93 S HA 0.000 4.470 4.470 0.000 0.000 0.280 93 S C -0.231 174.385 174.600 0.026 0.000 1.343 93 S CA -0.104 58.102 58.200 0.010 0.000 1.036 93 S CB 0.370 63.547 63.200 -0.039 0.000 0.866 93 S HN 0.408 nan 8.310 nan 0.000 0.526 94 Q N 0.969 120.803 119.800 0.056 0.000 2.280 94 Q HA 0.215 4.555 4.340 0.000 0.000 0.259 94 Q C -1.569 174.473 176.000 0.070 0.000 0.964 94 Q CA -0.649 55.190 55.803 0.059 0.000 0.844 94 Q CB 1.641 30.422 28.738 0.070 0.000 1.334 94 Q HN 0.490 nan 8.270 nan 0.000 0.423 95 E N 4.525 124.761 120.200 0.060 0.000 2.694 95 E HA -0.017 4.333 4.350 0.000 0.000 0.250 95 E C -2.080 174.570 176.600 0.084 0.000 0.963 95 E CA -0.495 55.941 56.400 0.059 0.000 0.949 95 E CB -0.098 29.630 29.700 0.048 0.000 0.911 95 E HN 0.244 nan 8.360 nan 0.000 0.500 96 P HA -0.123 nan 4.420 nan 0.000 0.261 96 P C -0.711 176.645 177.300 0.094 0.000 1.183 96 P CA 0.202 63.352 63.100 0.083 0.000 0.761 96 P CB 0.209 31.935 31.700 0.043 0.000 0.785 97 F N 4.967 124.923 119.950 0.010 0.000 2.377 97 F HA 0.228 4.755 4.527 0.000 0.000 0.360 97 F C 0.584 176.386 175.800 0.003 0.000 1.147 97 F CA -0.652 57.353 58.000 0.007 0.000 1.170 97 F CB 0.037 39.042 39.000 0.009 0.000 1.339 97 F HN 0.212 nan 8.300 nan 0.000 0.552 98 L N 4.570 125.601 121.223 -0.320 0.000 2.456 98 L HA 0.467 4.807 4.340 0.000 0.000 0.266 98 L C 0.107 176.852 176.870 -0.209 0.000 1.258 98 L CA 0.031 54.747 54.840 -0.207 0.000 0.823 98 L CB 0.465 42.402 42.059 -0.203 0.000 1.100 98 L HN 0.736 nan 8.230 nan 0.000 0.531 99 A N 0.947 123.725 122.820 -0.071 0.000 2.585 99 A HA 0.258 4.578 4.320 0.000 0.000 0.299 99 A C -0.173 177.413 177.584 0.003 0.000 1.047 99 A CA -0.312 51.728 52.037 0.005 0.000 0.723 99 A CB 0.735 19.813 19.000 0.130 0.000 1.275 99 A HN 0.792 nan 8.150 nan 0.000 0.408 100 N N -0.928 117.775 118.700 0.004 0.000 2.727 100 N HA -0.145 4.595 4.740 0.000 0.000 0.249 100 N C -0.005 175.496 175.510 -0.014 0.000 1.048 100 N CA 1.436 54.487 53.050 0.001 0.000 0.714 100 N CB -0.839 37.654 38.487 0.011 0.000 0.959 100 N HN 2.041 nan 8.380 nan 0.000 0.544 101 A N 0.000 122.802 122.820 -0.029 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 101 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486