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 3lo3_1_Y DATA FIRST_RESID -1 DATA SEQUENCE SNATAYIIVG LTPKDAEKLQ QYGARVASTL AKYSGEVLVK GSVEQLHGKF DATA SEQUENCE EHKAQVILEF PSREDAYNWY HSEEYQALIS TRDLGXDSQF QLIG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.613 174.600 0.022 0.000 1.055 -1 S CA 0.000 58.212 58.200 0.019 0.000 1.107 -1 S CB 0.000 63.213 63.200 0.022 0.000 0.593 0 N N 0.369 119.085 118.700 0.027 0.000 2.402 0 N HA 0.737 5.474 4.740 -0.004 0.000 0.294 0 N C -0.788 174.747 175.510 0.040 0.000 1.203 0 N CA -0.526 52.541 53.050 0.029 0.000 0.838 0 N CB 1.648 40.149 38.487 0.023 0.000 1.306 0 N HN 0.766 nan 8.380 nan 0.000 0.510 1 A N 1.265 124.109 122.820 0.040 0.000 3.157 1 A HA 0.267 4.584 4.320 -0.004 0.000 0.276 1 A C -0.003 177.614 177.584 0.054 0.000 1.524 1 A CA -0.593 51.476 52.037 0.054 0.000 1.236 1 A CB -1.506 17.522 19.000 0.046 0.000 1.173 1 A HN 0.649 nan 8.150 nan 0.000 0.595 2 T N -0.180 114.407 114.554 0.056 0.000 2.902 2 T HA 0.514 4.862 4.350 -0.004 0.000 0.301 2 T C 0.484 175.162 174.700 -0.036 0.000 1.012 2 T CA 0.138 62.218 62.100 -0.035 0.000 1.151 2 T CB 1.127 69.934 68.868 -0.102 0.000 0.946 2 T HN 0.857 nan 8.240 nan 0.000 0.542 3 A N 2.646 125.395 122.820 -0.118 0.000 2.247 3 A HA 0.802 5.119 4.320 -0.004 0.000 0.313 3 A C -1.054 176.382 177.584 -0.246 0.000 1.109 3 A CA -1.044 50.992 52.037 -0.002 0.000 0.890 3 A CB 0.666 19.696 19.000 0.049 0.000 1.239 3 A HN 0.899 nan 8.150 nan 0.000 0.506 4 Y N -1.488 118.905 120.300 0.155 0.000 2.442 4 Y HA 0.449 4.997 4.550 -0.004 0.000 0.330 4 Y C -0.627 175.362 175.900 0.148 0.000 1.100 4 Y CA -0.257 57.937 58.100 0.157 0.000 1.034 4 Y CB 1.856 40.359 38.460 0.073 0.000 1.285 4 Y HN 0.497 nan 8.280 nan 0.000 0.440 5 I N 4.881 125.644 120.570 0.323 0.000 2.339 5 I HA 0.409 4.577 4.170 -0.004 0.000 0.290 5 I C -0.574 175.620 176.117 0.129 0.000 0.994 5 I CA -0.395 61.043 61.300 0.229 0.000 1.191 5 I CB 0.954 39.134 38.000 0.299 0.000 1.343 5 I HN 0.450 nan 8.210 nan 0.000 0.458 6 I N 6.893 127.506 120.570 0.070 0.000 2.359 6 I HA 0.371 4.539 4.170 -0.004 0.000 0.294 6 I C -0.557 175.484 176.117 -0.127 0.000 0.987 6 I CA -0.775 60.522 61.300 -0.005 0.000 1.225 6 I CB 1.676 39.687 38.000 0.017 0.000 1.366 6 I HN 0.172 nan 8.210 nan 0.000 0.466 7 V N 4.876 124.670 119.914 -0.199 0.000 2.448 7 V HA 0.581 4.698 4.120 -0.004 0.000 0.295 7 V C 0.412 176.429 176.094 -0.127 0.000 1.025 7 V CA -0.563 61.515 62.300 -0.370 0.000 0.859 7 V CB 1.631 33.133 31.823 -0.535 0.000 0.988 7 V HN 0.898 nan 8.190 nan 0.000 0.431 8 G N 5.877 114.626 108.800 -0.086 0.000 2.368 8 G HA2 0.713 4.671 3.960 -0.004 0.000 0.320 8 G HA3 0.713 4.671 3.960 -0.004 0.000 0.320 8 G C -0.905 173.711 174.900 -0.474 0.000 1.158 8 G CA -0.357 44.755 45.100 0.020 0.000 0.912 8 G HN 0.653 nan 8.290 nan 0.000 0.456 9 L N -0.111 120.961 121.223 -0.252 0.000 2.415 9 L HA 0.904 5.242 4.340 -0.004 0.000 0.256 9 L C -1.074 175.811 176.870 0.026 0.000 1.010 9 L CA -0.889 53.801 54.840 -0.250 0.000 0.826 9 L CB 1.244 43.257 42.059 -0.075 0.000 1.405 9 L HN 0.317 nan 8.230 nan 0.000 0.410 10 T N 2.038 116.649 114.554 0.096 0.000 2.949 10 T HA 0.563 4.910 4.350 -0.004 0.000 0.300 10 T C -2.672 172.077 174.700 0.081 0.000 0.988 10 T CA -0.789 61.394 62.100 0.137 0.000 0.993 10 T CB 1.913 70.899 68.868 0.198 0.000 0.984 10 T HN 0.510 nan 8.240 nan 0.000 0.442 11 P HA 0.275 nan 4.420 nan 0.000 0.269 11 P C 0.259 177.583 177.300 0.042 0.000 1.209 11 P CA -0.184 62.949 63.100 0.054 0.000 0.776 11 P CB 1.157 32.889 31.700 0.054 0.000 0.876 12 K N 0.600 121.020 120.400 0.033 0.000 4.643 12 K HA 0.129 4.447 4.320 -0.004 0.000 0.226 12 K C 0.138 176.751 176.600 0.022 0.000 1.147 12 K CA -0.401 55.899 56.287 0.023 0.000 1.941 12 K CB -0.161 32.347 32.500 0.013 0.000 2.803 12 K HN 0.429 nan 8.250 nan 0.000 0.590 13 D N 1.302 121.713 120.400 0.017 0.000 2.344 13 D HA 0.090 4.728 4.640 -0.004 0.000 0.253 13 D C 0.566 176.882 176.300 0.028 0.000 1.255 13 D CA 0.037 54.048 54.000 0.018 0.000 0.894 13 D CB 1.483 42.290 40.800 0.011 0.000 1.067 13 D HN 0.466 nan 8.370 nan 0.000 0.492 14 A N 4.513 127.351 122.820 0.030 0.000 1.986 14 A HA -0.221 4.097 4.320 -0.004 0.000 0.220 14 A C 1.944 179.553 177.584 0.042 0.000 1.171 14 A CA 1.480 53.539 52.037 0.038 0.000 0.640 14 A CB -0.297 18.722 19.000 0.032 0.000 0.811 14 A HN 0.767 nan 8.150 nan 0.000 0.451 15 E N -0.592 119.628 120.200 0.034 0.000 2.076 15 E HA -0.191 4.156 4.350 -0.004 0.000 0.190 15 E C 1.887 178.512 176.600 0.043 0.000 0.979 15 E CA 1.252 57.672 56.400 0.034 0.000 0.807 15 E CB -0.073 29.641 29.700 0.023 0.000 0.761 15 E HN 0.372 nan 8.360 nan 0.000 0.454 16 K N 0.935 121.359 120.400 0.040 0.000 2.097 16 K HA -0.023 4.295 4.320 -0.004 0.000 0.206 16 K C 2.078 178.732 176.600 0.090 0.000 1.049 16 K CA 0.518 56.834 56.287 0.047 0.000 0.933 16 K CB -0.408 32.105 32.500 0.021 0.000 0.717 16 K HN 0.159 nan 8.250 nan 0.000 0.442 17 L N 0.782 122.059 121.223 0.089 0.000 2.079 17 L HA -0.256 4.081 4.340 -0.004 0.000 0.210 17 L C 2.488 179.456 176.870 0.163 0.000 1.081 17 L CA 1.715 56.639 54.840 0.140 0.000 0.752 17 L CB -0.272 41.850 42.059 0.104 0.000 0.896 17 L HN 0.451 nan 8.230 nan 0.000 0.433 18 Q N -0.752 119.109 119.800 0.103 0.000 2.187 18 Q HA -0.210 4.127 4.340 -0.004 0.000 0.199 18 Q C 1.935 177.977 176.000 0.071 0.000 0.957 18 Q CA 0.990 56.839 55.803 0.077 0.000 0.857 18 Q CB 0.080 28.848 28.738 0.051 0.000 0.929 18 Q HN 0.581 nan 8.270 nan 0.000 0.453 19 Q N -0.467 119.382 119.800 0.083 0.000 2.046 19 Q HA -0.185 4.153 4.340 -0.004 0.000 0.200 19 Q C 1.856 177.912 176.000 0.094 0.000 0.975 19 Q CA 1.657 57.502 55.803 0.070 0.000 0.836 19 Q CB -0.299 28.475 28.738 0.060 0.000 0.896 19 Q HN 0.433 nan 8.270 nan 0.000 0.428 20 Y N 1.012 121.319 120.300 0.013 0.000 2.070 20 Y HA -0.224 4.325 4.550 -0.003 0.000 0.280 20 Y C 2.225 178.161 175.900 0.061 0.000 1.148 20 Y CA 1.945 60.058 58.100 0.021 0.000 1.125 20 Y CB -0.930 37.546 38.460 0.026 0.000 0.975 20 Y HN 0.087 nan 8.280 nan 0.000 0.492 21 G N -0.195 108.573 108.800 -0.053 0.000 2.469 21 G HA2 -0.311 3.646 3.960 -0.004 0.000 0.220 21 G HA3 -0.311 3.646 3.960 -0.004 0.000 0.220 21 G C 1.735 176.564 174.900 -0.119 0.000 1.136 21 G CA 1.162 46.184 45.100 -0.131 0.000 0.759 21 G HN 0.676 nan 8.290 nan 0.000 0.562 22 A N -0.185 122.600 122.820 -0.057 0.000 2.119 22 A HA 0.190 4.508 4.320 -0.004 0.000 0.217 22 A C 2.310 179.871 177.584 -0.039 0.000 1.153 22 A CA 0.933 52.950 52.037 -0.032 0.000 0.692 22 A CB -0.086 18.910 19.000 -0.006 0.000 0.799 22 A HN 0.373 nan 8.150 nan 0.000 0.458 23 R N -1.456 119.001 120.500 -0.072 0.000 2.437 23 R HA 0.205 4.542 4.340 -0.004 0.000 0.257 23 R C 1.270 177.560 176.300 -0.016 0.000 0.927 23 R CA 0.296 56.375 56.100 -0.036 0.000 1.078 23 R CB 0.317 30.602 30.300 -0.024 0.000 1.161 23 R HN 0.328 nan 8.270 nan 0.000 0.529 24 V N 0.963 120.835 119.914 -0.070 0.000 2.346 24 V HA -0.154 3.963 4.120 -0.004 0.000 0.244 24 V C 2.449 178.639 176.094 0.160 0.000 1.037 24 V CA 2.064 64.408 62.300 0.073 0.000 1.029 24 V CB -0.462 31.353 31.823 -0.012 0.000 0.663 24 V HN 0.336 nan 8.190 nan 0.000 0.454 25 A N 0.028 122.882 122.820 0.057 0.000 1.915 25 A HA -0.354 3.963 4.320 -0.004 0.000 0.220 25 A C 2.582 180.216 177.584 0.083 0.000 1.198 25 A CA 2.818 54.880 52.037 0.041 0.000 0.647 25 A CB -1.129 17.873 19.000 0.003 0.000 0.825 25 A HN 0.556 nan 8.150 nan 0.000 0.456 26 S N -0.663 115.089 115.700 0.088 0.000 2.370 26 S HA -0.211 4.257 4.470 -0.004 0.000 0.226 26 S C 2.160 176.870 174.600 0.183 0.000 1.033 26 S CA 2.646 60.907 58.200 0.101 0.000 1.011 26 S CB -0.952 62.293 63.200 0.075 0.000 0.852 26 S HN 0.949 nan 8.310 nan 0.000 0.457 27 T N -0.276 114.447 114.554 0.282 0.000 2.962 27 T HA 0.113 4.461 4.350 -0.004 0.000 0.270 27 T C 1.776 176.893 174.700 0.695 0.000 1.088 27 T CA 1.033 63.406 62.100 0.454 0.000 1.127 27 T CB -0.464 68.712 68.868 0.513 0.000 0.883 27 T HN 0.434 nan 8.240 nan 0.000 0.493 28 L N 0.318 121.826 121.223 0.474 0.000 2.270 28 L HA 0.282 4.620 4.340 -0.004 0.000 0.210 28 L C 3.230 180.205 176.870 0.175 0.000 1.104 28 L CA 0.728 55.689 54.840 0.202 0.000 0.804 28 L CB -0.568 41.396 42.059 -0.158 0.000 0.937 28 L HN 0.369 nan 8.230 nan 0.000 0.450 29 A N -0.124 122.776 122.820 0.133 0.000 1.972 29 A HA -0.222 4.095 4.320 -0.004 0.000 0.219 29 A C 2.338 179.948 177.584 0.043 0.000 1.169 29 A CA 1.437 53.509 52.037 0.058 0.000 0.635 29 A CB -0.349 18.671 19.000 0.034 0.000 0.810 29 A HN 0.226 nan 8.150 nan 0.000 0.446 30 K N -1.704 118.720 120.400 0.041 0.000 2.439 30 K HA -0.082 4.236 4.320 -0.004 0.000 0.197 30 K C 0.201 176.600 176.600 -0.335 0.000 1.041 30 K CA 0.916 57.095 56.287 -0.181 0.000 0.970 30 K CB -0.077 32.240 32.500 -0.305 0.000 0.773 30 K HN 0.640 nan 8.250 nan 0.000 0.479 31 Y N -0.667 119.748 120.300 0.192 0.000 2.557 31 Y HA 0.182 4.730 4.550 -0.004 0.000 0.247 31 Y C 0.677 176.698 175.900 0.201 0.000 1.164 31 Y CA -0.261 57.984 58.100 0.243 0.000 1.218 31 Y CB 0.890 39.595 38.460 0.408 0.000 1.210 31 Y HN -0.079 nan 8.280 nan 0.000 0.529 32 S N -0.344 115.449 115.700 0.155 0.000 3.382 32 S HA -0.182 4.286 4.470 -0.004 0.000 0.293 32 S C 1.092 175.615 174.600 -0.128 0.000 1.262 32 S CA 0.334 58.552 58.200 0.030 0.000 0.969 32 S CB -1.606 61.626 63.200 0.054 0.000 1.136 32 S HN 0.766 nan 8.310 nan 0.000 0.635 33 G N 1.257 109.907 108.800 -0.250 0.000 2.491 33 G HA2 0.382 4.340 3.960 -0.004 0.000 0.238 33 G HA3 0.382 4.340 3.960 -0.004 0.000 0.238 33 G C -0.279 174.242 174.900 -0.631 0.000 1.277 33 G CA 0.453 44.969 45.100 -0.973 0.000 0.851 33 G HN 0.702 nan 8.290 nan 0.000 0.573 34 E N 0.229 120.010 120.200 -0.698 0.000 2.347 34 E HA 0.333 4.680 4.350 -0.004 0.000 0.285 34 E C -1.291 175.095 176.600 -0.356 0.000 0.925 34 E CA -0.938 55.222 56.400 -0.400 0.000 0.779 34 E CB 1.605 31.146 29.700 -0.265 0.000 1.233 34 E HN 0.305 nan 8.360 nan 0.000 0.414 35 V N 5.014 124.779 119.914 -0.249 0.000 2.479 35 V HA -0.007 4.110 4.120 -0.004 0.000 0.281 35 V C 0.737 176.763 176.094 -0.115 0.000 1.031 35 V CA 0.084 62.281 62.300 -0.172 0.000 1.038 35 V CB 0.843 32.596 31.823 -0.117 0.000 0.981 35 V HN 0.800 nan 8.190 nan 0.000 0.478 36 L N 6.491 127.667 121.223 -0.079 0.000 2.200 36 L HA 0.262 4.600 4.340 -0.004 0.000 0.200 36 L C 0.455 177.311 176.870 -0.024 0.000 1.072 36 L CA 1.511 56.331 54.840 -0.034 0.000 0.787 36 L CB 0.528 42.602 42.059 0.025 0.000 0.957 36 L HN 0.539 nan 8.230 nan 0.000 0.459 37 V N -1.737 118.163 119.914 -0.023 0.000 3.078 37 V HA 0.508 4.626 4.120 -0.004 0.000 0.311 37 V C -0.819 175.264 176.094 -0.018 0.000 1.138 37 V CA -1.133 61.155 62.300 -0.020 0.000 1.007 37 V CB 2.108 33.920 31.823 -0.018 0.000 1.045 37 V HN 0.023 nan 8.190 nan 0.000 0.432 38 K N 0.395 120.789 120.400 -0.011 0.000 2.619 38 K HA 0.698 5.016 4.320 -0.004 0.000 0.251 38 K C -0.538 176.065 176.600 0.006 0.000 0.987 38 K CA 0.091 56.377 56.287 -0.001 0.000 0.844 38 K CB 1.887 34.386 32.500 -0.001 0.000 1.237 38 K HN 1.314 nan 8.250 nan 0.000 0.447 39 G N 0.729 109.538 108.800 0.015 0.000 2.356 39 G HA2 0.300 4.257 3.960 -0.004 0.000 0.294 39 G HA3 0.300 4.257 3.960 -0.004 0.000 0.294 39 G C -1.414 173.507 174.900 0.035 0.000 1.423 39 G CA -0.642 44.470 45.100 0.020 0.000 0.806 39 G HN 0.529 nan 8.290 nan 0.000 0.527 40 S N -1.322 114.400 115.700 0.038 0.000 2.687 40 S HA 0.753 5.220 4.470 -0.004 0.000 0.283 40 S C -0.184 174.447 174.600 0.052 0.000 1.170 40 S CA -0.692 57.542 58.200 0.056 0.000 1.008 40 S CB 1.799 65.031 63.200 0.053 0.000 1.026 40 S HN 1.009 nan 8.310 nan 0.000 0.541 41 V N 1.889 121.851 119.914 0.079 0.000 2.465 41 V HA 0.398 4.515 4.120 -0.004 0.000 0.279 41 V C 0.323 176.451 176.094 0.056 0.000 1.045 41 V CA -0.438 61.906 62.300 0.072 0.000 0.938 41 V CB 1.016 32.931 31.823 0.152 0.000 0.986 41 V HN 0.987 nan 8.190 nan 0.000 0.467 42 E N 3.551 123.768 120.200 0.029 0.000 2.151 42 E HA 0.345 4.692 4.350 -0.004 0.000 0.275 42 E C -0.734 175.878 176.600 0.019 0.000 0.936 42 E CA -0.853 55.562 56.400 0.025 0.000 0.777 42 E CB 1.305 31.014 29.700 0.014 0.000 1.108 42 E HN 0.603 nan 8.360 nan 0.000 0.401 43 Q N 3.876 123.695 119.800 0.032 0.000 2.295 43 Q HA 0.173 4.510 4.340 -0.004 0.000 0.259 43 Q C 0.150 176.164 176.000 0.024 0.000 0.976 43 Q CA 0.370 56.191 55.803 0.029 0.000 0.923 43 Q CB 1.136 29.900 28.738 0.043 0.000 1.185 43 Q HN 0.762 nan 8.270 nan 0.000 0.410 44 L N 2.062 123.301 121.223 0.028 0.000 2.357 44 L HA 0.248 4.586 4.340 -0.004 0.000 0.211 44 L C 0.526 177.465 176.870 0.115 0.000 1.075 44 L CA 0.135 55.004 54.840 0.049 0.000 0.830 44 L CB 0.363 42.441 42.059 0.032 0.000 0.996 44 L HN 0.624 nan 8.230 nan 0.000 0.467 45 H N -0.584 118.480 119.070 -0.010 0.000 3.026 45 H HA 0.417 4.971 4.556 -0.004 0.000 0.352 45 H C -0.244 175.089 175.328 0.009 0.000 1.090 45 H CA 0.416 56.463 56.048 -0.002 0.000 1.268 45 H CB 1.816 31.573 29.762 -0.009 0.000 1.816 45 H HN 0.194 nan 8.280 nan 0.000 0.518 46 G N 3.744 112.169 108.800 -0.625 0.000 2.568 46 G HA2 -0.177 3.781 3.960 -0.004 0.000 0.222 46 G HA3 -0.177 3.781 3.960 -0.004 0.000 0.222 46 G C -1.271 173.544 174.900 -0.141 0.000 1.321 46 G CA -0.356 44.482 45.100 -0.436 0.000 0.893 46 G HN 0.645 nan 8.290 nan 0.000 0.569 47 K N -0.818 119.552 120.400 -0.050 0.000 2.259 47 K HA 0.672 4.989 4.320 -0.004 0.000 0.252 47 K C -1.510 175.178 176.600 0.147 0.000 0.936 47 K CA -0.599 55.702 56.287 0.024 0.000 0.810 47 K CB 2.315 34.810 32.500 -0.007 0.000 1.143 47 K HN 0.431 nan 8.250 nan 0.000 0.427 48 F N 1.477 121.401 119.950 -0.044 0.000 2.556 48 F HA 0.232 4.758 4.527 -0.003 0.000 0.314 48 F C 0.982 176.741 175.800 -0.069 0.000 1.106 48 F CA -0.784 57.196 58.000 -0.033 0.000 0.911 48 F CB 1.861 40.861 39.000 0.001 0.000 1.190 48 F HN 0.645 nan 8.300 nan 0.000 0.448 49 E N 2.103 121.877 120.200 -0.710 0.000 2.072 49 E HA -0.079 4.268 4.350 -0.004 0.000 0.190 49 E C 0.098 176.265 176.600 -0.723 0.000 0.982 49 E CA 0.748 56.734 56.400 -0.690 0.000 0.803 49 E CB 0.039 29.247 29.700 -0.819 0.000 0.755 49 E HN 0.468 nan 8.360 nan 0.000 0.453 50 H N -0.307 118.313 119.070 -0.749 0.000 2.508 50 H HA 0.187 4.740 4.556 -0.005 0.000 0.358 50 H C 0.938 176.242 175.328 -0.041 0.000 1.212 50 H CA -0.025 55.824 56.048 -0.331 0.000 1.356 50 H CB 1.027 30.618 29.762 -0.284 0.000 1.525 50 H HN -0.074 nan 8.280 nan 0.000 0.578 51 K N -0.015 120.490 120.400 0.174 0.000 2.356 51 K HA 0.303 4.620 4.320 -0.004 0.000 0.195 51 K C 0.404 177.111 176.600 0.178 0.000 1.037 51 K CA 0.178 56.556 56.287 0.150 0.000 1.014 51 K CB 0.862 33.420 32.500 0.096 0.000 0.815 51 K HN 0.557 nan 8.250 nan 0.000 0.507 52 A N 0.810 123.754 122.820 0.206 0.000 2.610 52 A HA 0.563 4.880 4.320 -0.004 0.000 0.291 52 A C -1.470 176.212 177.584 0.163 0.000 1.086 52 A CA -0.748 51.383 52.037 0.158 0.000 0.677 52 A CB 1.513 20.571 19.000 0.096 0.000 1.278 52 A HN 0.000 nan 8.150 nan 0.000 0.414 53 Q N -0.180 119.678 119.800 0.096 0.000 2.421 53 Q HA 0.684 5.021 4.340 -0.004 0.000 0.280 53 Q C -1.451 174.554 176.000 0.008 0.000 1.085 53 Q CA -0.855 54.981 55.803 0.055 0.000 0.807 53 Q CB 2.637 31.389 28.738 0.023 0.000 1.405 53 Q HN 0.589 nan 8.270 nan 0.000 0.419 54 V N 1.601 121.499 119.914 -0.026 0.000 2.962 54 V HA 0.595 4.712 4.120 -0.004 0.000 0.313 54 V C -0.704 175.365 176.094 -0.041 0.000 1.099 54 V CA -0.732 61.548 62.300 -0.033 0.000 0.971 54 V CB 2.450 34.252 31.823 -0.035 0.000 1.028 54 V HN 0.653 nan 8.190 nan 0.000 0.430 55 I N 3.946 124.501 120.570 -0.025 0.000 2.439 55 I HA 0.352 4.519 4.170 -0.004 0.000 0.283 55 I C -1.386 174.731 176.117 -0.001 0.000 1.023 55 I CA -0.545 60.763 61.300 0.012 0.000 1.100 55 I CB 1.680 39.699 38.000 0.033 0.000 1.238 55 I HN 0.267 nan 8.210 nan 0.000 0.445 56 L N 6.341 127.563 121.223 -0.001 0.000 2.289 56 L HA 0.424 4.761 4.340 -0.004 0.000 0.285 56 L C 0.147 176.936 176.870 -0.135 0.000 1.049 56 L CA -0.244 54.502 54.840 -0.158 0.000 0.804 56 L CB 1.204 43.149 42.059 -0.190 0.000 1.195 56 L HN 0.572 nan 8.230 nan 0.000 0.428 57 E N 3.422 123.373 120.200 -0.415 0.000 2.176 57 E HA 0.533 4.881 4.350 -0.004 0.000 0.267 57 E C -1.608 174.606 176.600 -0.643 0.000 0.893 57 E CA -0.384 55.702 56.400 -0.524 0.000 0.761 57 E CB 0.898 30.365 29.700 -0.389 0.000 1.133 57 E HN 0.357 nan 8.360 nan 0.000 0.409 58 F N 3.809 123.537 119.950 -0.371 0.000 2.579 58 F HA 0.411 4.935 4.527 -0.005 0.000 0.324 58 F C -1.446 174.241 175.800 -0.189 0.000 1.058 58 F CA -2.227 55.645 58.000 -0.213 0.000 0.944 58 F CB 1.871 40.797 39.000 -0.124 0.000 1.245 58 F HN 0.396 nan 8.300 nan 0.000 0.477 59 P HA -0.040 nan 4.420 nan 0.000 0.239 59 P C -0.236 177.097 177.300 0.055 0.000 1.184 59 P CA 0.824 63.948 63.100 0.040 0.000 0.760 59 P CB 0.345 32.074 31.700 0.048 0.000 0.884 60 S N -1.845 113.905 115.700 0.083 0.000 2.578 60 S HA 0.280 4.748 4.470 -0.004 0.000 0.285 60 S C 0.717 175.341 174.600 0.040 0.000 1.126 60 S CA -0.836 57.398 58.200 0.057 0.000 0.878 60 S CB 1.293 64.528 63.200 0.058 0.000 1.091 60 S HN -0.070 nan 8.310 nan 0.000 0.450 61 R N 1.993 122.510 120.500 0.028 0.000 2.117 61 R HA -0.185 4.152 4.340 -0.004 0.000 0.243 61 R C 1.929 178.237 176.300 0.013 0.000 1.143 61 R CA 2.728 58.837 56.100 0.015 0.000 0.968 61 R CB -0.539 29.773 30.300 0.021 0.000 0.863 61 R HN 0.896 nan 8.270 nan 0.000 0.444 62 E N -0.466 119.750 120.200 0.027 0.000 2.107 62 E HA -0.182 4.165 4.350 -0.004 0.000 0.191 62 E C 1.188 177.846 176.600 0.097 0.000 0.982 62 E CA 1.208 57.643 56.400 0.059 0.000 0.809 62 E CB -0.234 29.492 29.700 0.042 0.000 0.756 62 E HN 0.308 nan 8.360 nan 0.000 0.459 63 D N 1.517 121.967 120.400 0.083 0.000 2.092 63 D HA -0.142 4.495 4.640 -0.004 0.000 0.193 63 D C 2.107 178.317 176.300 -0.149 0.000 0.994 63 D CA 1.950 56.035 54.000 0.142 0.000 0.828 63 D CB -0.490 40.450 40.800 0.233 0.000 0.963 63 D HN 0.337 nan 8.370 nan 0.000 0.450 64 A N 0.008 122.487 122.820 -0.568 0.000 1.917 64 A HA -0.253 4.065 4.320 -0.004 0.000 0.219 64 A C 2.252 179.571 177.584 -0.443 0.000 1.182 64 A CA 1.682 52.910 52.037 -1.348 0.000 0.633 64 A CB -1.140 17.225 19.000 -1.058 0.000 0.819 64 A HN 0.407 nan 8.150 nan 0.000 0.448 65 Y N 1.170 121.328 120.300 -0.236 0.000 2.133 65 Y HA -0.202 4.346 4.550 -0.004 0.000 0.287 65 Y C 2.235 178.143 175.900 0.014 0.000 1.134 65 Y CA 2.105 60.184 58.100 -0.035 0.000 1.133 65 Y CB -0.232 38.224 38.460 -0.008 0.000 0.987 65 Y HN 0.326 nan 8.280 nan 0.000 0.502 66 N N -0.163 118.575 118.700 0.063 0.000 2.205 66 N HA -0.233 4.504 4.740 -0.004 0.000 0.186 66 N C 1.448 176.608 175.510 -0.582 0.000 1.015 66 N CA 1.484 54.477 53.050 -0.094 0.000 0.862 66 N CB -1.021 37.529 38.487 0.106 0.000 0.986 66 N HN 0.657 nan 8.380 nan 0.000 0.429 67 W N 1.312 122.014 121.300 -0.995 0.000 2.332 67 W HA -0.244 4.414 4.660 -0.003 0.000 0.321 67 W C 2.308 178.519 176.519 -0.513 0.000 1.219 67 W CA 1.351 58.068 57.345 -1.047 0.000 1.277 67 W CB -1.112 28.027 29.460 -0.535 0.000 1.161 67 W HN 0.090 nan 8.180 nan 0.000 0.476 68 Y N 0.569 120.402 120.300 -0.778 0.000 2.139 68 Y HA -0.326 4.221 4.550 -0.005 0.000 0.282 68 Y C 2.153 177.543 175.900 -0.851 0.000 1.179 68 Y CA 2.788 60.229 58.100 -1.098 0.000 1.161 68 Y CB -0.912 37.096 38.460 -0.753 0.000 0.970 68 Y HN 0.112 nan 8.280 nan 0.000 0.511 69 H N -0.897 117.879 119.070 -0.490 0.000 2.526 69 H HA 0.197 4.751 4.556 -0.004 0.000 0.274 69 H C 0.812 175.973 175.328 -0.278 0.000 0.999 69 H CA 0.321 56.150 56.048 -0.365 0.000 1.157 69 H CB -0.146 29.427 29.762 -0.314 0.000 1.407 69 H HN 0.138 nan 8.280 nan 0.000 0.568 70 S N -0.054 115.501 115.700 -0.241 0.000 2.562 70 S HA -0.036 4.432 4.470 -0.004 0.000 0.281 70 S C 1.389 175.944 174.600 -0.076 0.000 1.333 70 S CA -0.578 57.576 58.200 -0.078 0.000 1.052 70 S CB 1.539 64.752 63.200 0.022 0.000 0.884 70 S HN 0.481 nan 8.310 nan 0.000 0.506 71 E N 1.522 121.718 120.200 -0.007 0.000 2.147 71 E HA -0.245 4.103 4.350 -0.004 0.000 0.199 71 E C 1.528 178.101 176.600 -0.046 0.000 1.005 71 E CA 2.021 58.405 56.400 -0.028 0.000 0.810 71 E CB -0.036 29.667 29.700 0.005 0.000 0.736 71 E HN 0.851 nan 8.360 nan 0.000 0.460 72 E N -0.374 119.825 120.200 -0.002 0.000 2.006 72 E HA -0.194 4.154 4.350 -0.004 0.000 0.192 72 E C 1.731 178.295 176.600 -0.060 0.000 0.993 72 E CA 1.301 57.706 56.400 0.007 0.000 0.808 72 E CB -0.537 29.221 29.700 0.096 0.000 0.764 72 E HN 0.329 nan 8.360 nan 0.000 0.449 73 Y N 1.646 121.807 120.300 -0.232 0.000 2.207 73 Y HA -0.254 4.295 4.550 -0.003 0.000 0.287 73 Y C 2.135 177.806 175.900 -0.383 0.000 1.156 73 Y CA 1.609 59.485 58.100 -0.374 0.000 1.182 73 Y CB 0.053 37.985 38.460 -0.878 0.000 0.979 73 Y HN 0.011 nan 8.280 nan 0.000 0.521 74 Q N 0.035 119.615 119.800 -0.367 0.000 2.096 74 Q HA -0.202 4.135 4.340 -0.004 0.000 0.204 74 Q C 2.550 178.348 176.000 -0.337 0.000 0.982 74 Q CA 1.433 56.998 55.803 -0.398 0.000 0.850 74 Q CB -0.762 27.814 28.738 -0.270 0.000 0.901 74 Q HN 0.634 nan 8.270 nan 0.000 0.422 75 A N 0.867 123.544 122.820 -0.237 0.000 2.024 75 A HA -0.139 4.179 4.320 -0.004 0.000 0.220 75 A C 2.054 179.521 177.584 -0.194 0.000 1.164 75 A CA 0.991 52.925 52.037 -0.171 0.000 0.643 75 A CB -0.601 18.335 19.000 -0.106 0.000 0.806 75 A HN 0.332 nan 8.150 nan 0.000 0.451 76 L N -0.593 120.457 121.223 -0.288 0.000 2.552 76 L HA 0.009 4.347 4.340 -0.004 0.000 0.227 76 L C 2.017 178.725 176.870 -0.270 0.000 1.146 76 L CA 0.181 54.887 54.840 -0.224 0.000 0.858 76 L CB -0.381 41.548 42.059 -0.215 0.000 0.969 76 L HN 0.399 nan 8.230 nan 0.000 0.451 77 I N -0.855 119.491 120.570 -0.374 0.000 2.315 77 I HA -0.235 3.933 4.170 -0.004 0.000 0.248 77 I C 2.568 178.538 176.117 -0.246 0.000 1.117 77 I CA 0.841 61.918 61.300 -0.372 0.000 1.404 77 I CB -0.120 37.652 38.000 -0.380 0.000 1.071 77 I HN 0.187 nan 8.210 nan 0.000 0.419 78 S N 0.346 115.939 115.700 -0.177 0.000 2.359 78 S HA -0.260 4.208 4.470 -0.004 0.000 0.223 78 S C 2.176 176.708 174.600 -0.113 0.000 1.039 78 S CA 2.443 60.569 58.200 -0.124 0.000 1.042 78 S CB -0.461 62.684 63.200 -0.091 0.000 0.915 78 S HN 0.652 nan 8.310 nan 0.000 0.439 79 T N 0.940 115.435 114.554 -0.098 0.000 2.812 79 T HA -0.056 4.291 4.350 -0.004 0.000 0.264 79 T C 1.840 176.467 174.700 -0.121 0.000 1.042 79 T CA 1.231 63.293 62.100 -0.062 0.000 1.140 79 T CB -0.336 68.534 68.868 0.003 0.000 0.870 79 T HN 0.337 nan 8.240 nan 0.000 0.445 80 R N 0.801 121.137 120.500 -0.275 0.000 2.096 80 R HA -0.158 4.179 4.340 -0.004 0.000 0.240 80 R C 1.736 177.834 176.300 -0.336 0.000 1.139 80 R CA 2.327 58.048 56.100 -0.631 0.000 0.952 80 R CB -0.582 29.028 30.300 -1.149 0.000 0.854 80 R HN 0.425 nan 8.270 nan 0.000 0.436 81 D N 0.269 120.528 120.400 -0.235 0.000 2.312 81 D HA -0.083 4.555 4.640 -0.004 0.000 0.211 81 D C 1.887 178.136 176.300 -0.086 0.000 0.964 81 D CA 0.725 54.641 54.000 -0.139 0.000 0.877 81 D CB 0.049 40.778 40.800 -0.118 0.000 0.924 81 D HN 0.336 nan 8.370 nan 0.000 0.515 82 L N 0.192 121.368 121.223 -0.079 0.000 2.131 82 L HA 0.120 4.458 4.340 -0.004 0.000 0.206 82 L C 1.734 178.586 176.870 -0.029 0.000 1.087 82 L CA 0.390 55.204 54.840 -0.043 0.000 0.767 82 L CB -0.513 41.526 42.059 -0.033 0.000 0.917 82 L HN -0.052 nan 8.230 nan 0.000 0.441 86 S N 1.125 116.834 115.700 0.015 0.000 2.688 86 S HA 0.836 5.303 4.470 -0.004 0.000 0.275 86 S C -1.699 172.919 174.600 0.030 0.000 1.175 86 S CA -0.843 57.281 58.200 -0.126 0.000 0.818 86 S CB 2.544 65.819 63.200 0.125 0.000 1.157 86 S HN 0.446 nan 8.310 nan 0.000 0.482 87 Q N 0.099 119.921 119.800 0.037 0.000 2.268 87 Q HA 0.655 4.993 4.340 -0.004 0.000 0.266 87 Q C -2.060 174.093 176.000 0.254 0.000 1.006 87 Q CA -0.762 55.160 55.803 0.197 0.000 0.824 87 Q CB 1.265 30.097 28.738 0.158 0.000 1.306 87 Q HN 0.643 nan 8.270 nan 0.000 0.424 88 F N 1.777 121.733 119.950 0.010 0.000 2.449 88 F HA 0.403 4.927 4.527 -0.004 0.000 0.342 88 F C -0.395 175.392 175.800 -0.021 0.000 1.127 88 F CA -0.830 57.172 58.000 0.004 0.000 0.975 88 F CB 2.403 41.369 39.000 -0.057 0.000 1.146 88 F HN 0.510 nan 8.300 nan 0.000 0.444 89 Q N 3.478 123.360 119.800 0.136 0.000 2.322 89 Q HA 0.488 4.825 4.340 -0.004 0.000 0.265 89 Q C -1.126 174.934 176.000 0.101 0.000 0.985 89 Q CA -0.724 55.139 55.803 0.100 0.000 0.849 89 Q CB 2.359 31.149 28.738 0.087 0.000 1.274 89 Q HN 0.523 nan 8.270 nan 0.000 0.449 90 L N 3.646 124.922 121.223 0.087 0.000 2.312 90 L HA 0.617 4.955 4.340 -0.004 0.000 0.281 90 L C -1.333 175.598 176.870 0.102 0.000 1.070 90 L CA 0.025 54.926 54.840 0.102 0.000 0.805 90 L CB 0.546 42.665 42.059 0.099 0.000 1.174 90 L HN 0.674 nan 8.230 nan 0.000 0.434 91 I N 4.718 125.366 120.570 0.129 0.000 2.569 91 I HA 0.808 4.975 4.170 -0.004 0.000 0.290 91 I C 0.180 176.394 176.117 0.161 0.000 1.088 91 I CA -0.355 61.021 61.300 0.126 0.000 1.047 91 I CB 1.918 39.991 38.000 0.121 0.000 1.237 91 I HN 0.835 nan 8.210 nan 0.000 0.421 92 G N 0.000 108.871 108.800 0.118 0.000 5.446 92 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 92 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 92 G CA 0.000 45.174 45.100 0.123 0.000 0.502 92 G HN 0.000 nan 8.290 nan 0.000 0.925