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 1brj_1_C DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRALYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.048 176.094 -0.077 0.000 1.182 3 V CA 0.000 nan 62.300 nan 0.000 1.235 3 V CB 0.000 nan 31.823 nan 0.000 1.184 4 I N 2.323 122.845 120.570 -0.081 0.000 2.404 4 I HA 0.703 4.873 4.170 -0.001 0.000 0.293 4 I C 0.233 176.364 176.117 0.022 0.000 0.992 4 I CA -0.436 60.845 61.300 -0.032 0.000 1.149 4 I CB 1.921 39.903 38.000 -0.030 0.000 1.315 4 I HN 0.789 nan 8.210 nan 0.000 0.446 5 N N 2.406 121.110 118.700 0.006 0.000 2.193 5 N HA 0.045 4.785 4.740 -0.001 0.000 0.236 5 N C -0.348 175.136 175.510 -0.042 0.000 1.347 5 N CA -0.337 52.727 53.050 0.024 0.000 0.812 5 N CB 0.144 38.595 38.487 -0.059 0.000 1.297 5 N HN 0.595 nan 8.380 nan 0.000 0.499 6 T N -2.986 111.548 114.554 -0.033 0.000 2.927 6 T HA 0.472 4.822 4.350 -0.001 0.000 0.281 6 T C 0.937 175.615 174.700 -0.037 0.000 0.998 6 T CA -0.581 61.486 62.100 -0.054 0.000 1.019 6 T CB 0.603 69.485 68.868 0.022 0.000 1.061 6 T HN -0.130 nan 8.240 nan 0.000 0.518 7 F N 0.558 120.543 119.950 0.058 0.000 2.134 7 F HA -0.027 4.500 4.527 -0.001 0.000 0.299 7 F C 2.413 178.246 175.800 0.056 0.000 1.097 7 F CA 1.387 59.424 58.000 0.062 0.000 1.264 7 F CB -0.459 38.573 39.000 0.054 0.000 1.001 7 F HN 0.585 nan 8.300 nan 0.000 0.479 8 D N -0.303 120.227 120.400 0.216 0.000 2.097 8 D HA -0.097 4.543 4.640 -0.001 0.000 0.197 8 D C 2.528 178.893 176.300 0.108 0.000 0.984 8 D CA 1.460 55.542 54.000 0.136 0.000 0.826 8 D CB -0.882 39.979 40.800 0.101 0.000 0.973 8 D HN 0.334 nan 8.370 nan 0.000 0.460 9 G N 1.063 109.921 108.800 0.097 0.000 2.476 9 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.218 9 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.218 9 G C 1.877 176.842 174.900 0.109 0.000 1.164 9 G CA 0.911 46.066 45.100 0.091 0.000 0.768 9 G HN 0.226 nan 8.290 nan 0.000 0.560 10 V N 1.395 121.360 119.914 0.084 0.000 2.379 10 V HA -0.026 4.094 4.120 -0.001 0.000 0.245 10 V C 3.306 179.448 176.094 0.079 0.000 1.044 10 V CA 1.781 64.113 62.300 0.053 0.000 1.036 10 V CB -0.770 31.053 31.823 -0.001 0.000 0.664 10 V HN 0.490 nan 8.190 nan 0.000 0.453 11 A N 0.133 123.020 122.820 0.113 0.000 1.892 11 A HA -0.290 4.029 4.320 -0.001 0.000 0.218 11 A C 1.999 179.617 177.584 0.056 0.000 1.188 11 A CA 2.284 54.387 52.037 0.110 0.000 0.631 11 A CB -0.668 18.414 19.000 0.137 0.000 0.822 11 A HN 0.529 nan 8.150 nan 0.000 0.447 12 D N -2.185 118.248 120.400 0.056 0.000 2.178 12 D HA -0.100 4.539 4.640 -0.001 0.000 0.202 12 D C 1.646 177.921 176.300 -0.043 0.000 0.974 12 D CA 1.210 55.210 54.000 -0.001 0.000 0.841 12 D CB -0.350 40.465 40.800 0.025 0.000 0.953 12 D HN 0.612 nan 8.370 nan 0.000 0.478 13 Y N 1.349 121.613 120.300 -0.060 0.000 2.133 13 Y HA -0.135 4.415 4.550 -0.001 0.000 0.287 13 Y C 2.258 178.067 175.900 -0.152 0.000 1.134 13 Y CA 1.281 59.382 58.100 0.002 0.000 1.133 13 Y CB -0.404 38.084 38.460 0.047 0.000 0.987 13 Y HN -0.120 nan 8.280 nan 0.000 0.502 14 L N 0.015 121.232 121.223 -0.010 0.000 2.012 14 L HA -0.324 4.016 4.340 -0.001 0.000 0.210 14 L C 2.502 178.990 176.870 -0.637 0.000 1.073 14 L CA 1.881 56.566 54.840 -0.257 0.000 0.748 14 L CB -0.581 41.366 42.059 -0.187 0.000 0.891 14 L HN 0.367 nan 8.230 nan 0.000 0.431 15 Q N -1.290 118.245 119.800 -0.441 0.000 2.167 15 Q HA -0.139 4.201 4.340 -0.001 0.000 0.202 15 Q C 2.025 177.662 176.000 -0.604 0.000 0.970 15 Q CA 1.810 57.336 55.803 -0.461 0.000 0.855 15 Q CB -0.028 28.602 28.738 -0.181 0.000 0.911 15 Q HN 0.542 nan 8.270 nan 0.000 0.438 16 T N -0.515 113.566 114.554 -0.788 0.000 2.866 16 T HA -0.036 4.313 4.350 -0.001 0.000 0.250 16 T C 1.053 174.793 174.700 -1.600 0.000 1.033 16 T CA 0.838 62.275 62.100 -1.105 0.000 1.145 16 T CB -0.150 67.954 68.868 -1.275 0.000 0.866 16 T HN 0.252 nan 8.240 nan 0.000 0.434 17 Y N 0.310 120.003 120.300 -1.012 0.000 2.482 17 Y HA 0.274 4.824 4.550 -0.001 0.000 0.270 17 Y C 0.653 176.093 175.900 -0.767 0.000 1.152 17 Y CA -0.603 56.952 58.100 -0.907 0.000 1.292 17 Y CB -0.701 37.225 38.460 -0.890 0.000 1.070 17 Y HN 0.446 nan 8.280 nan 0.000 0.528 18 H N -0.094 118.690 119.070 -0.477 0.000 2.903 18 H HA -0.184 4.371 4.556 -0.001 0.000 0.285 18 H C -0.088 175.202 175.328 -0.063 0.000 1.231 18 H CA 0.689 56.416 56.048 -0.534 0.000 1.135 18 H CB -1.606 28.019 29.762 -0.228 0.000 1.328 18 H HN 0.451 nan 8.280 nan 0.000 0.388 19 K N -0.749 119.672 120.400 0.036 0.000 2.658 19 K HA 0.533 4.852 4.320 -0.001 0.000 0.293 19 K C -1.220 175.510 176.600 0.217 0.000 1.026 19 K CA -1.106 55.292 56.287 0.185 0.000 0.871 19 K CB 1.601 34.221 32.500 0.201 0.000 1.524 19 K HN 0.011 nan 8.250 nan 0.000 0.400 20 L N 1.444 122.729 121.223 0.104 0.000 2.439 20 L HA 0.388 4.727 4.340 -0.001 0.000 0.261 20 L C -1.984 174.830 176.870 -0.095 0.000 1.153 20 L CA -1.998 52.804 54.840 -0.063 0.000 0.808 20 L CB 0.672 42.611 42.059 -0.200 0.000 1.126 20 L HN 0.565 nan 8.230 nan 0.000 0.460 21 P HA -0.008 nan 4.420 nan 0.000 0.271 21 P C -0.332 176.907 177.300 -0.101 0.000 1.233 21 P CA -0.214 62.500 63.100 -0.644 0.000 0.789 21 P CB 0.422 31.765 31.700 -0.594 0.000 0.951 22 D N 0.387 120.713 120.400 -0.123 0.000 2.378 22 D HA -0.104 4.535 4.640 -0.001 0.000 0.222 22 D C 0.964 177.233 176.300 -0.051 0.000 0.980 22 D CA 0.771 54.747 54.000 -0.041 0.000 0.907 22 D CB -0.368 40.407 40.800 -0.043 0.000 0.899 22 D HN 0.499 nan 8.370 nan 0.000 0.527 23 N N 0.024 118.661 118.700 -0.104 0.000 2.398 23 N HA -0.122 4.617 4.740 -0.001 0.000 0.188 23 N C -0.089 175.203 175.510 -0.364 0.000 1.122 23 N CA -0.051 52.861 53.050 -0.229 0.000 0.866 23 N CB -0.128 38.175 38.487 -0.307 0.000 0.970 23 N HN 0.162 nan 8.380 nan 0.000 0.462 24 Y N 1.292 121.545 120.300 -0.078 0.000 2.387 24 Y HA 0.565 5.114 4.550 -0.001 0.000 0.330 24 Y C 0.706 176.578 175.900 -0.047 0.000 1.133 24 Y CA -1.013 57.050 58.100 -0.062 0.000 1.152 24 Y CB 1.383 39.823 38.460 -0.034 0.000 1.215 24 Y HN -0.060 nan 8.280 nan 0.000 0.466 25 I N -1.318 119.303 120.570 0.084 0.000 2.894 25 I HA 0.638 4.807 4.170 -0.001 0.000 0.302 25 I C -0.272 175.871 176.117 0.043 0.000 1.188 25 I CA -1.199 60.126 61.300 0.042 0.000 1.014 25 I CB 2.192 40.175 38.000 -0.028 0.000 1.242 25 I HN 0.552 nan 8.210 nan 0.000 0.430 26 T N -0.074 114.513 114.554 0.055 0.000 2.788 26 T HA 0.366 4.715 4.350 -0.001 0.000 0.280 26 T C 0.764 175.483 174.700 0.033 0.000 0.984 26 T CA -0.451 61.685 62.100 0.060 0.000 0.972 26 T CB 1.202 70.118 68.868 0.081 0.000 1.039 26 T HN 0.776 nan 8.240 nan 0.000 0.530 27 K N 0.271 120.713 120.400 0.070 0.000 2.097 27 K HA -0.076 4.244 4.320 -0.001 0.000 0.206 27 K C 2.761 179.487 176.600 0.209 0.000 1.049 27 K CA 1.451 57.829 56.287 0.151 0.000 0.933 27 K CB -0.337 32.325 32.500 0.269 0.000 0.717 27 K HN 0.509 nan 8.250 nan 0.000 0.442 28 S N 1.433 117.220 115.700 0.145 0.000 2.353 28 S HA -0.186 4.284 4.470 -0.001 0.000 0.222 28 S C 1.819 176.487 174.600 0.112 0.000 1.035 28 S CA 1.462 59.737 58.200 0.124 0.000 1.025 28 S CB -0.251 63.002 63.200 0.089 0.000 0.902 28 S HN 0.349 nan 8.310 nan 0.000 0.440 29 E N 1.407 121.658 120.200 0.086 0.000 2.077 29 E HA -0.101 4.248 4.350 -0.001 0.000 0.193 29 E C 2.409 179.056 176.600 0.079 0.000 0.989 29 E CA 1.002 57.443 56.400 0.068 0.000 0.800 29 E CB -0.318 29.410 29.700 0.047 0.000 0.746 29 E HN 0.501 nan 8.360 nan 0.000 0.452 30 A N 1.337 124.203 122.820 0.077 0.000 1.865 30 A HA -0.314 4.005 4.320 -0.001 0.000 0.217 30 A C 2.466 180.212 177.584 0.271 0.000 1.191 30 A CA 2.677 54.770 52.037 0.093 0.000 0.623 30 A CB -1.448 17.474 19.000 -0.130 0.000 0.826 30 A HN 0.339 nan 8.150 nan 0.000 0.444 31 Q N -0.993 119.023 119.800 0.359 0.000 2.112 31 Q HA -0.062 4.278 4.340 -0.001 0.000 0.206 31 Q C 2.442 178.532 176.000 0.150 0.000 0.987 31 Q CA 2.993 58.958 55.803 0.269 0.000 0.858 31 Q CB -1.449 27.406 28.738 0.195 0.000 0.905 31 Q HN 1.300 nan 8.270 nan 0.000 0.420 32 A N -0.356 122.536 122.820 0.119 0.000 1.972 32 A HA 0.074 4.393 4.320 -0.001 0.000 0.219 32 A C 2.419 180.046 177.584 0.072 0.000 1.169 32 A CA 1.682 53.766 52.037 0.078 0.000 0.635 32 A CB -0.349 18.688 19.000 0.062 0.000 0.810 32 A HN 0.734 nan 8.150 nan 0.000 0.446 33 L N -1.503 119.772 121.223 0.086 0.000 2.552 33 L HA 0.330 4.670 4.340 -0.001 0.000 0.227 33 L C 1.845 178.764 176.870 0.082 0.000 1.146 33 L CA 0.838 55.721 54.840 0.072 0.000 0.858 33 L CB -1.367 40.729 42.059 0.062 0.000 0.969 33 L HN 1.186 nan 8.230 nan 0.000 0.451 34 G N -2.891 105.971 108.800 0.103 0.000 2.154 34 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.186 34 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.186 34 G C -0.209 174.771 174.900 0.133 0.000 1.000 34 G CA -0.233 44.921 45.100 0.091 0.000 0.664 34 G HN 0.499 nan 8.290 nan 0.000 0.513 35 W N 1.289 122.583 121.300 -0.010 0.000 2.304 35 W HA 0.580 5.240 4.660 -0.001 0.000 0.313 35 W C -0.021 176.492 176.519 -0.011 0.000 1.323 35 W CA -0.631 56.703 57.345 -0.019 0.000 1.223 35 W CB 1.172 30.618 29.460 -0.023 0.000 1.237 35 W HN 0.616 nan 8.180 nan 0.000 0.535 36 V N 8.864 128.489 119.914 -0.482 0.000 2.380 36 V HA 0.576 4.695 4.120 -0.001 0.000 0.286 36 V C 0.848 176.484 176.094 -0.763 0.000 1.015 36 V CA -0.001 61.957 62.300 -0.569 0.000 0.834 36 V CB 0.768 32.440 31.823 -0.251 0.000 1.009 36 V HN 0.960 nan 8.190 nan 0.000 0.428 37 A N 5.169 127.318 122.820 -1.118 0.000 1.881 37 A HA -0.162 4.158 4.320 -0.001 0.000 0.219 37 A C 2.210 179.713 177.584 -0.135 0.000 1.215 37 A CA 2.810 54.408 52.037 -0.732 0.000 0.648 37 A CB -1.019 17.639 19.000 -0.570 0.000 0.832 37 A HN 1.086 nan 8.150 nan 0.000 0.455 38 S N -0.413 115.235 115.700 -0.086 0.000 2.440 38 S HA -0.098 4.372 4.470 -0.001 0.000 0.238 38 S C 1.625 176.323 174.600 0.163 0.000 1.010 38 S CA 1.374 59.643 58.200 0.114 0.000 0.972 38 S CB -0.159 63.058 63.200 0.028 0.000 0.774 38 S HN 0.595 nan 8.310 nan 0.000 0.501 39 K N 0.318 120.689 120.400 -0.048 0.000 2.393 39 K HA 0.175 4.494 4.320 -0.001 0.000 0.193 39 K C 1.125 177.479 176.600 -0.409 0.000 1.026 39 K CA 0.522 56.750 56.287 -0.098 0.000 1.064 39 K CB 0.066 32.514 32.500 -0.086 0.000 0.833 39 K HN 0.356 nan 8.250 nan 0.000 0.521 40 G N 4.117 112.512 108.800 -0.674 0.000 2.323 40 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.292 40 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.292 40 G C 0.200 174.904 174.900 -0.328 0.000 1.040 40 G CA 0.699 45.205 45.100 -0.990 0.000 0.942 40 G HN 0.520 nan 8.290 nan 0.000 0.506 41 N N -0.555 118.109 118.700 -0.060 0.000 2.238 41 N HA 0.190 4.930 4.740 -0.001 0.000 0.222 41 N C 1.657 177.271 175.510 0.174 0.000 1.133 41 N CA 0.190 53.267 53.050 0.045 0.000 0.854 41 N CB 0.185 38.681 38.487 0.015 0.000 1.041 41 N HN 0.421 nan 8.380 nan 0.000 0.510 42 L N 1.276 122.667 121.223 0.280 0.000 2.013 42 L HA -0.012 4.328 4.340 -0.001 0.000 0.212 42 L C 2.194 179.130 176.870 0.110 0.000 1.073 42 L CA 2.092 57.016 54.840 0.140 0.000 0.753 42 L CB -0.882 41.031 42.059 -0.244 0.000 0.890 42 L HN 0.276 nan 8.230 nan 0.000 0.432 43 A N -1.415 121.506 122.820 0.169 0.000 2.172 43 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 43 A C 1.848 179.459 177.584 0.045 0.000 1.154 43 A CA 1.496 53.592 52.037 0.098 0.000 0.701 43 A CB -0.656 18.375 19.000 0.051 0.000 0.789 43 A HN 0.575 nan 8.150 nan 0.000 0.465 44 D N -0.313 120.117 120.400 0.050 0.000 2.137 44 D HA -0.080 4.559 4.640 -0.001 0.000 0.202 44 D C 2.110 178.430 176.300 0.034 0.000 0.970 44 D CA 1.900 55.919 54.000 0.031 0.000 0.837 44 D CB -0.203 40.614 40.800 0.028 0.000 0.981 44 D HN 0.466 nan 8.370 nan 0.000 0.475 45 V N -2.074 117.872 119.914 0.053 0.000 3.506 45 V HA 0.511 4.631 4.120 -0.001 0.000 0.263 45 V C 0.817 176.930 176.094 0.031 0.000 1.203 45 V CA 0.608 62.938 62.300 0.050 0.000 1.133 45 V CB -0.034 31.837 31.823 0.081 0.000 0.802 45 V HN 0.089 nan 8.190 nan 0.000 0.459 46 A N 0.620 123.452 122.820 0.019 0.000 3.422 46 A HA 0.677 4.996 4.320 -0.001 0.000 0.271 46 A C -2.960 174.617 177.584 -0.012 0.000 1.104 46 A CA -1.006 51.026 52.037 -0.008 0.000 0.899 46 A CB 0.061 19.040 19.000 -0.034 0.000 1.309 46 A HN 0.337 nan 8.150 nan 0.000 0.580 47 P HA 0.257 nan 4.420 nan 0.000 0.261 47 P C 1.323 178.602 177.300 -0.034 0.000 1.173 47 P CA 2.321 65.411 63.100 -0.015 0.000 0.760 47 P CB 0.713 32.403 31.700 -0.017 0.000 0.783 48 G N 1.331 110.107 108.800 -0.040 0.000 2.245 48 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.264 48 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.264 48 G C 0.284 175.128 174.900 -0.093 0.000 0.985 48 G CA 0.161 45.221 45.100 -0.066 0.000 0.625 48 G HN 0.497 nan 8.290 nan 0.000 0.536 49 K N 0.718 121.063 120.400 -0.092 0.000 2.126 49 K HA 0.795 5.114 4.320 -0.001 0.000 0.257 49 K C 0.143 176.625 176.600 -0.196 0.000 1.007 49 K CA -0.205 55.982 56.287 -0.166 0.000 0.928 49 K CB 1.404 33.814 32.500 -0.150 0.000 1.013 49 K HN 0.202 nan 8.250 nan 0.000 0.473 50 S N 0.607 116.088 115.700 -0.365 0.000 2.546 50 S HA 0.480 4.950 4.470 -0.001 0.000 0.274 50 S C -0.497 173.906 174.600 -0.328 0.000 1.121 50 S CA -0.819 57.137 58.200 -0.407 0.000 0.887 50 S CB 1.264 64.174 63.200 -0.483 0.000 1.094 50 S HN 0.295 nan 8.310 nan 0.000 0.474 51 I N 2.529 122.911 120.570 -0.314 0.000 2.496 51 I HA 0.541 4.710 4.170 -0.001 0.000 0.285 51 I C 0.895 177.105 176.117 0.154 0.000 1.080 51 I CA 0.484 61.683 61.300 -0.169 0.000 1.404 51 I CB -0.099 37.712 38.000 -0.313 0.000 1.403 51 I HN 0.806 nan 8.210 nan 0.000 0.539 52 G N 2.613 111.555 108.800 0.237 0.000 2.632 52 G HA2 0.522 4.482 3.960 -0.001 0.000 0.292 52 G HA3 0.522 4.482 3.960 -0.001 0.000 0.292 52 G C 0.007 175.012 174.900 0.175 0.000 1.465 52 G CA 0.110 45.353 45.100 0.237 0.000 0.824 52 G HN 0.926 nan 8.290 nan 0.000 0.509 53 G N -0.236 108.674 108.800 0.183 0.000 2.218 53 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.216 53 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.216 53 G C -0.071 174.912 174.900 0.139 0.000 0.994 53 G CA 0.316 45.535 45.100 0.198 0.000 0.637 53 G HN 0.793 nan 8.290 nan 0.000 0.505 54 D N 1.289 121.762 120.400 0.123 0.000 2.304 54 D HA 0.383 5.023 4.640 -0.001 0.000 0.247 54 D C 1.066 177.420 176.300 0.090 0.000 1.089 54 D CA -0.292 53.770 54.000 0.104 0.000 0.910 54 D CB 1.179 42.050 40.800 0.119 0.000 1.199 54 D HN 0.082 nan 8.370 nan 0.000 0.426 55 I N 1.512 122.126 120.570 0.074 0.000 2.752 55 I HA -0.048 4.121 4.170 -0.001 0.000 0.287 55 I C 0.144 176.339 176.117 0.130 0.000 1.188 55 I CA 0.368 61.710 61.300 0.069 0.000 1.427 55 I CB -0.154 37.866 38.000 0.033 0.000 1.365 55 I HN 0.244 nan 8.210 nan 0.000 0.585 56 F N 5.079 125.016 119.950 -0.021 0.000 2.460 56 F HA 0.456 4.982 4.527 -0.001 0.000 0.341 56 F C 1.121 176.892 175.800 -0.047 0.000 1.130 56 F CA -0.503 57.464 58.000 -0.055 0.000 0.962 56 F CB 1.556 40.521 39.000 -0.058 0.000 1.171 56 F HN 0.647 nan 8.300 nan 0.000 0.436 57 S N 3.844 119.197 115.700 -0.579 0.000 2.368 57 S HA -0.191 4.278 4.470 -0.001 0.000 0.225 57 S C 1.296 175.598 174.600 -0.496 0.000 1.030 57 S CA 1.624 59.553 58.200 -0.452 0.000 0.999 57 S CB -0.509 62.460 63.200 -0.385 0.000 0.844 57 S HN 0.856 nan 8.310 nan 0.000 0.459 58 N N -0.862 117.298 118.700 -0.900 0.000 2.776 58 N HA -0.164 4.575 4.740 -0.001 0.000 0.250 58 N C 0.635 175.973 175.510 -0.286 0.000 1.112 58 N CA 0.941 53.730 53.050 -0.435 0.000 0.733 58 N CB -1.430 36.909 38.487 -0.246 0.000 1.097 58 N HN 0.628 nan 8.380 nan 0.000 0.558 59 R N 0.347 120.659 120.500 -0.314 0.000 2.139 59 R HA -0.082 4.258 4.340 -0.001 0.000 0.243 59 R C 1.194 177.424 176.300 -0.116 0.000 1.145 59 R CA 1.839 57.827 56.100 -0.186 0.000 0.976 59 R CB -0.100 30.091 30.300 -0.183 0.000 0.866 59 R HN 0.547 nan 8.270 nan 0.000 0.449 60 E N -0.801 119.342 120.200 -0.094 0.000 2.502 60 E HA 0.070 4.419 4.350 -0.001 0.000 0.194 60 E C 0.612 177.194 176.600 -0.029 0.000 1.062 60 E CA 0.303 56.682 56.400 -0.033 0.000 0.867 60 E CB 0.477 30.191 29.700 0.022 0.000 0.888 60 E HN 0.473 nan 8.360 nan 0.000 0.510 61 G N 2.467 111.228 108.800 -0.066 0.000 2.305 61 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.287 61 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.287 61 G C 0.678 175.526 174.900 -0.087 0.000 1.036 61 G CA 0.750 45.801 45.100 -0.080 0.000 0.887 61 G HN 0.283 nan 8.290 nan 0.000 0.505 62 K N -1.231 119.120 120.400 -0.080 0.000 2.432 62 K HA 0.222 4.542 4.320 -0.001 0.000 0.196 62 K C 1.058 177.483 176.600 -0.291 0.000 1.038 62 K CA 0.439 56.696 56.287 -0.050 0.000 0.986 62 K CB 0.275 32.900 32.500 0.207 0.000 0.782 62 K HN 0.470 nan 8.250 nan 0.000 0.485 63 L N 2.248 123.138 121.223 -0.554 0.000 2.334 63 L HA 0.339 4.679 4.340 -0.001 0.000 0.276 63 L C -2.339 174.263 176.870 -0.447 0.000 1.014 63 L CA -2.617 51.676 54.840 -0.912 0.000 0.815 63 L CB 1.270 42.248 42.059 -1.802 0.000 1.268 63 L HN -0.148 nan 8.230 nan 0.000 0.428 64 P HA 0.095 nan 4.420 nan 0.000 0.267 64 P C -0.291 177.156 177.300 0.244 0.000 1.205 64 P CA -0.025 63.106 63.100 0.052 0.000 0.765 64 P CB 0.833 32.610 31.700 0.128 0.000 0.828 65 G N 0.956 109.844 108.800 0.146 0.000 2.491 65 G HA2 0.751 4.711 3.960 -0.001 0.000 0.327 65 G HA3 0.751 4.711 3.960 -0.001 0.000 0.327 65 G C -0.969 173.978 174.900 0.079 0.000 1.189 65 G CA -0.379 44.817 45.100 0.160 0.000 0.956 65 G HN 0.716 nan 8.290 nan 0.000 0.491 66 K N -1.319 119.104 120.400 0.038 0.000 2.598 66 K HA 0.818 5.137 4.320 -0.001 0.000 0.271 66 K C 0.046 176.631 176.600 -0.024 0.000 0.947 66 K CA 0.038 56.323 56.287 -0.004 0.000 0.854 66 K CB 0.460 32.944 32.500 -0.026 0.000 1.401 66 K HN 2.080 nan 8.250 nan 0.000 0.415 67 S N -0.229 115.456 115.700 -0.025 0.000 2.558 67 S HA 0.473 4.942 4.470 -0.001 0.000 0.293 67 S C 1.713 176.282 174.600 -0.052 0.000 1.292 67 S CA 1.564 59.746 58.200 -0.031 0.000 1.063 67 S CB -0.541 nan 63.200 nan 0.000 0.831 67 S HN 2.523 nan 8.310 nan 0.000 0.499 68 G N 1.216 109.982 108.800 -0.057 0.000 2.196 68 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.268 68 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.268 68 G C 0.346 175.169 174.900 -0.127 0.000 0.975 68 G CA 0.757 45.809 45.100 -0.080 0.000 0.648 68 G HN 1.161 nan 8.290 nan 0.000 0.538 69 R N 0.703 121.117 120.500 -0.144 0.000 2.308 69 R HA 0.537 4.876 4.340 -0.001 0.000 0.305 69 R C -0.778 175.365 176.300 -0.261 0.000 1.053 69 R CA 0.170 56.114 56.100 -0.260 0.000 0.957 69 R CB 0.596 30.716 30.300 -0.300 0.000 1.022 69 R HN 0.066 nan 8.270 nan 0.000 0.461 70 T N 4.601 118.949 114.554 -0.344 0.000 2.807 70 T HA 0.331 4.680 4.350 -0.001 0.000 0.279 70 T C -1.255 173.219 174.700 -0.376 0.000 0.993 70 T CA -0.296 61.657 62.100 -0.246 0.000 0.970 70 T CB 0.541 69.298 68.868 -0.184 0.000 0.950 70 T HN 0.510 nan 8.240 nan 0.000 0.441 71 W N 2.254 123.476 121.300 -0.131 0.000 2.551 71 W HA 0.686 5.345 4.660 -0.001 0.000 0.330 71 W C 0.580 176.989 176.519 -0.183 0.000 1.063 71 W CA -0.869 56.382 57.345 -0.156 0.000 1.222 71 W CB 1.120 30.551 29.460 -0.048 0.000 1.349 71 W HN 0.327 nan 8.180 nan 0.000 0.536 72 R N 1.312 121.713 120.500 -0.165 0.000 2.837 72 R HA 0.489 4.829 4.340 -0.001 0.000 0.271 72 R C -0.758 175.317 176.300 -0.375 0.000 0.993 72 R CA -1.134 54.769 56.100 -0.328 0.000 0.931 72 R CB 2.619 32.576 30.300 -0.571 0.000 1.206 72 R HN 0.617 nan 8.270 nan 0.000 0.474 73 E N 0.482 120.629 120.200 -0.090 0.000 2.359 73 E HA 0.831 5.181 4.350 -0.001 0.000 0.266 73 E C -1.550 175.169 176.600 0.198 0.000 0.920 73 E CA -1.292 55.152 56.400 0.072 0.000 0.788 73 E CB 2.178 31.957 29.700 0.132 0.000 1.279 73 E HN 0.538 nan 8.360 nan 0.000 0.438 74 A N 1.390 124.342 122.820 0.219 0.000 2.520 74 A HA 0.482 4.801 4.320 -0.001 0.000 0.298 74 A C -1.606 176.077 177.584 0.165 0.000 1.051 74 A CA -0.956 51.169 52.037 0.147 0.000 0.690 74 A CB 1.408 20.338 19.000 -0.117 0.000 1.281 74 A HN 0.608 nan 8.150 nan 0.000 0.402 75 D N 1.348 121.874 120.400 0.211 0.000 2.350 75 D HA 0.489 5.128 4.640 -0.001 0.000 0.249 75 D C 0.013 176.374 176.300 0.101 0.000 1.119 75 D CA 0.479 54.551 54.000 0.119 0.000 0.886 75 D CB 0.718 41.546 40.800 0.047 0.000 1.195 75 D HN 0.306 nan 8.370 nan 0.000 0.437 76 I N 2.135 122.660 120.570 -0.076 0.000 2.646 76 I HA 0.217 4.387 4.170 -0.001 0.000 0.299 76 I C 0.518 176.526 176.117 -0.182 0.000 1.036 76 I CA -0.620 60.525 61.300 -0.259 0.000 1.074 76 I CB 1.592 39.052 38.000 -0.900 0.000 1.258 76 I HN 0.349 nan 8.210 nan 0.000 0.430 77 N N 2.130 120.739 118.700 -0.152 0.000 2.800 77 N HA -0.291 4.449 4.740 -0.001 0.000 0.250 77 N C -0.379 175.114 175.510 -0.030 0.000 1.078 77 N CA 0.782 53.779 53.050 -0.087 0.000 0.804 77 N CB -1.728 36.707 38.487 -0.086 0.000 1.135 77 N HN 0.679 nan 8.380 nan 0.000 0.565 78 Y N 1.193 121.431 120.300 -0.104 0.000 2.402 78 Y HA 0.263 4.813 4.550 -0.001 0.000 0.333 78 Y C 1.590 177.433 175.900 -0.094 0.000 1.076 78 Y CA 1.000 59.047 58.100 -0.088 0.000 1.299 78 Y CB 0.713 39.113 38.460 -0.100 0.000 1.197 78 Y HN 0.056 nan 8.280 nan 0.000 0.517 79 T N 2.364 116.424 114.554 -0.824 0.000 3.182 79 T HA 0.196 4.546 4.350 -0.001 0.000 0.244 79 T C -0.382 173.784 174.700 -0.890 0.000 0.981 79 T CA 0.534 62.263 62.100 -0.618 0.000 1.182 79 T CB -0.041 68.626 68.868 -0.334 0.000 1.043 79 T HN 0.585 nan 8.240 nan 0.000 0.424 80 S N -0.761 114.340 115.700 -0.998 0.000 2.587 80 S HA 0.680 5.150 4.470 -0.001 0.000 0.269 80 S C -0.034 174.432 174.600 -0.224 0.000 1.154 80 S CA -0.176 57.687 58.200 -0.562 0.000 0.824 80 S CB 1.479 64.550 63.200 -0.215 0.000 1.118 80 S HN 1.196 nan 8.310 nan 0.000 0.462 81 G N 0.489 109.326 108.800 0.062 0.000 2.508 81 G HA2 0.019 3.979 3.960 -0.001 0.000 0.220 81 G HA3 0.019 3.979 3.960 -0.001 0.000 0.220 81 G C -0.729 174.293 174.900 0.205 0.000 1.287 81 G CA -0.453 44.699 45.100 0.086 0.000 0.916 81 G HN 1.066 nan 8.290 nan 0.000 0.574 82 F N 1.873 121.976 119.950 0.255 0.000 2.450 82 F HA 0.486 5.012 4.527 -0.001 0.000 0.339 82 F C 1.866 177.864 175.800 0.331 0.000 1.146 82 F CA 0.111 58.270 58.000 0.264 0.000 1.267 82 F CB 0.514 39.624 39.000 0.182 0.000 1.178 82 F HN 0.433 nan 8.300 nan 0.000 0.585 83 R N 1.922 122.692 120.500 0.450 0.000 2.623 83 R HA 0.023 4.362 4.340 -0.001 0.000 0.271 83 R C 0.224 176.710 176.300 0.308 0.000 1.043 83 R CA -0.381 55.893 56.100 0.290 0.000 1.083 83 R CB 0.135 30.546 30.300 0.185 0.000 0.974 83 R HN 0.692 nan 8.270 nan 0.000 0.436 84 N N -0.076 118.765 118.700 0.234 0.000 2.385 84 N HA -0.026 4.713 4.740 -0.001 0.000 0.291 84 N C 0.279 175.741 175.510 -0.080 0.000 1.298 84 N CA -0.325 52.793 53.050 0.113 0.000 0.955 84 N CB 0.155 38.694 38.487 0.087 0.000 1.096 84 N HN 0.461 nan 8.380 nan 0.000 0.543 85 S N -3.236 112.292 115.700 -0.286 0.000 2.568 85 S HA 0.217 4.687 4.470 -0.001 0.000 0.232 85 S C -0.889 173.439 174.600 -0.453 0.000 0.975 85 S CA -0.665 57.062 58.200 -0.787 0.000 0.949 85 S CB -0.525 62.213 63.200 -0.771 0.000 0.829 85 S HN 0.460 nan 8.310 nan 0.000 0.479 86 D N 2.752 123.033 120.400 -0.198 0.000 2.280 86 D HA 0.506 5.145 4.640 -0.001 0.000 0.236 86 D C 0.014 176.297 176.300 -0.029 0.000 1.082 86 D CA -0.225 53.759 54.000 -0.028 0.000 0.834 86 D CB 0.940 41.758 40.800 0.031 0.000 1.100 86 D HN 0.176 nan 8.370 nan 0.000 0.486 87 R N 0.786 121.341 120.500 0.091 0.000 2.698 87 R HA 0.777 5.117 4.340 -0.001 0.000 0.275 87 R C -1.073 175.463 176.300 0.393 0.000 1.001 87 R CA -1.017 55.161 56.100 0.130 0.000 0.896 87 R CB 2.014 32.339 30.300 0.042 0.000 1.218 87 R HN 0.386 nan 8.270 nan 0.000 0.462 88 A N 3.369 126.395 122.820 0.344 0.000 2.288 88 A HA 0.597 4.916 4.320 -0.001 0.000 0.320 88 A C -0.566 177.250 177.584 0.387 0.000 1.217 88 A CA -0.633 51.675 52.037 0.452 0.000 0.840 88 A CB 0.724 19.964 19.000 0.399 0.000 1.179 88 A HN 0.405 nan 8.150 nan 0.000 0.504 89 L N 3.709 125.166 121.223 0.389 0.000 2.296 89 L HA 0.514 4.854 4.340 -0.001 0.000 0.286 89 L C -0.976 176.229 176.870 0.558 0.000 1.023 89 L CA -0.254 54.767 54.840 0.301 0.000 0.812 89 L CB 0.786 42.843 42.059 -0.003 0.000 1.223 89 L HN 0.836 nan 8.230 nan 0.000 0.421 90 Y N 0.707 121.264 120.300 0.428 0.000 2.457 90 Y HA 0.650 5.200 4.550 -0.001 0.000 0.343 90 Y C 0.006 175.890 175.900 -0.027 0.000 0.994 90 Y CA -1.255 57.020 58.100 0.292 0.000 1.031 90 Y CB 1.154 39.786 38.460 0.286 0.000 1.246 90 Y HN 0.567 nan 8.280 nan 0.000 0.449 91 S N 0.808 116.258 115.700 -0.416 0.000 2.669 91 S HA 0.262 4.731 4.470 -0.001 0.000 0.270 91 S C 0.935 175.048 174.600 -0.812 0.000 1.225 91 S CA -0.148 57.478 58.200 -0.957 0.000 0.991 91 S CB 1.193 63.592 63.200 -1.335 0.000 0.987 91 S HN 1.006 nan 8.310 nan 0.000 0.552 92 S N 0.137 115.358 115.700 -0.798 0.000 2.442 92 S HA -0.134 4.335 4.470 -0.001 0.000 0.236 92 S C 0.797 174.802 174.600 -0.992 0.000 1.007 92 S CA 0.984 58.705 58.200 -0.797 0.000 0.965 92 S CB -0.766 62.145 63.200 -0.481 0.000 0.773 92 S HN 0.903 nan 8.310 nan 0.000 0.504 93 D N -0.683 119.251 120.400 -0.777 0.000 2.525 93 D HA 0.053 4.692 4.640 -0.001 0.000 0.229 93 D C -0.482 175.611 176.300 -0.344 0.000 1.202 93 D CA -0.815 52.880 54.000 -0.508 0.000 0.828 93 D CB -1.408 39.229 40.800 -0.272 0.000 1.008 93 D HN 0.593 nan 8.370 nan 0.000 0.493 94 W N 0.394 121.660 121.300 -0.058 0.000 5.538 94 W HA -0.243 4.417 4.660 -0.000 0.000 0.377 94 W C -0.405 176.134 176.519 0.033 0.000 1.406 94 W CA -0.366 56.987 57.345 0.014 0.000 0.940 94 W CB -2.362 27.114 29.460 0.027 0.000 2.536 94 W HN 0.091 nan 8.180 nan 0.000 1.504 95 L N 1.721 122.989 121.223 0.075 0.000 2.371 95 L HA 0.462 4.801 4.340 -0.001 0.000 0.272 95 L C 0.960 178.038 176.870 0.347 0.000 1.124 95 L CA -0.715 54.242 54.840 0.195 0.000 0.816 95 L CB 0.389 42.609 42.059 0.268 0.000 1.129 95 L HN -0.073 nan 8.230 nan 0.000 0.448 96 I N 2.512 123.277 120.570 0.324 0.000 2.466 96 I HA 0.363 4.532 4.170 -0.001 0.000 0.289 96 I C -0.890 175.364 176.117 0.229 0.000 1.026 96 I CA -0.512 61.016 61.300 0.380 0.000 1.078 96 I CB 1.567 39.733 38.000 0.277 0.000 1.249 96 I HN 0.430 nan 8.210 nan 0.000 0.429 97 Y N 4.325 124.793 120.300 0.279 0.000 2.562 97 Y HA 0.552 5.102 4.550 -0.001 0.000 0.343 97 Y C 0.052 176.069 175.900 0.196 0.000 1.025 97 Y CA -0.816 57.391 58.100 0.179 0.000 1.082 97 Y CB 2.274 40.771 38.460 0.062 0.000 1.264 97 Y HN 0.515 nan 8.280 nan 0.000 0.478 98 K N -0.705 119.854 120.400 0.265 0.000 2.385 98 K HA 0.811 5.130 4.320 -0.001 0.000 0.248 98 K C -1.293 175.392 176.600 0.142 0.000 0.955 98 K CA -0.805 55.564 56.287 0.137 0.000 0.816 98 K CB 2.315 34.535 32.500 -0.466 0.000 1.250 98 K HN 0.516 nan 8.250 nan 0.000 0.434 99 T N 0.036 114.642 114.554 0.087 0.000 2.916 99 T HA 0.388 4.738 4.350 -0.001 0.000 0.298 99 T C -0.388 174.258 174.700 -0.089 0.000 1.031 99 T CA -0.338 61.664 62.100 -0.163 0.000 0.993 99 T CB 1.364 69.925 68.868 -0.512 0.000 1.045 99 T HN 0.826 nan 8.240 nan 0.000 0.454 100 T N 0.024 114.491 114.554 -0.146 0.000 3.231 100 T HA 0.294 4.644 4.350 -0.001 0.000 0.292 100 T C -0.201 174.406 174.700 -0.155 0.000 1.001 100 T CA -0.199 61.851 62.100 -0.083 0.000 0.920 100 T CB -0.156 68.699 68.868 -0.021 0.000 1.140 100 T HN 0.628 nan 8.240 nan 0.000 0.525 101 D N -0.423 119.843 120.400 -0.223 0.000 2.940 101 D HA 0.157 4.796 4.640 -0.001 0.000 0.366 101 D C -0.207 176.013 176.300 -0.133 0.000 1.446 101 D CA -0.717 53.187 54.000 -0.160 0.000 0.780 101 D CB -1.390 39.353 40.800 -0.095 0.000 1.206 101 D HN 0.448 nan 8.370 nan 0.000 0.454 102 H N 0.086 118.980 119.070 -0.293 0.000 2.748 102 H HA -0.244 4.311 4.556 -0.001 0.000 0.322 102 H C -0.449 174.709 175.328 -0.283 0.000 1.208 102 H CA 0.766 56.580 56.048 -0.390 0.000 1.151 102 H CB -1.996 27.707 29.762 -0.098 0.000 1.505 102 H HN 0.307 nan 8.280 nan 0.000 0.429 103 Y N -3.602 116.609 120.300 -0.150 0.000 4.409 103 Y HA -0.398 4.152 4.550 -0.001 0.000 0.228 103 Y C 1.609 177.317 175.900 -0.319 0.000 1.108 103 Y CA 1.183 59.094 58.100 -0.315 0.000 1.955 103 Y CB -2.202 36.377 38.460 0.199 0.000 1.615 103 Y HN 0.619 nan 8.280 nan 0.000 0.665 104 Q N 0.050 119.729 119.800 -0.201 0.000 2.123 104 Q HA 0.044 4.384 4.340 -0.001 0.000 0.196 104 Q C 1.002 176.888 176.000 -0.191 0.000 0.958 104 Q CA 1.478 57.219 55.803 -0.105 0.000 0.841 104 Q CB 0.422 29.134 28.738 -0.044 0.000 0.915 104 Q HN 0.604 nan 8.270 nan 0.000 0.455 105 T N -1.902 112.442 114.554 -0.349 0.000 2.893 105 T HA 0.640 4.990 4.350 -0.001 0.000 0.293 105 T C -0.835 173.576 174.700 -0.481 0.000 1.027 105 T CA -0.746 61.202 62.100 -0.253 0.000 0.988 105 T CB 1.265 70.068 68.868 -0.109 0.000 1.043 105 T HN -0.090 nan 8.240 nan 0.000 0.461 106 F N 0.454 120.416 119.950 0.019 0.000 2.577 106 F HA 0.746 5.272 4.527 -0.001 0.000 0.318 106 F C 0.347 176.221 175.800 0.122 0.000 1.065 106 F CA -0.649 57.385 58.000 0.056 0.000 0.929 106 F CB 2.942 41.949 39.000 0.011 0.000 1.237 106 F HN 0.690 nan 8.300 nan 0.000 0.468 107 T N 1.317 116.086 114.554 0.358 0.000 2.971 107 T HA 0.240 4.590 4.350 -0.001 0.000 0.304 107 T C -0.878 173.814 174.700 -0.013 0.000 1.038 107 T CA -1.016 61.183 62.100 0.165 0.000 1.007 107 T CB 1.821 70.689 68.868 -0.001 0.000 1.055 107 T HN 0.475 nan 8.240 nan 0.000 0.451 108 K N 3.058 123.317 120.400 -0.236 0.000 2.416 108 K HA 0.256 4.576 4.320 -0.001 0.000 0.283 108 K C 0.857 177.262 176.600 -0.325 0.000 1.037 108 K CA -0.042 55.826 56.287 -0.699 0.000 0.995 108 K CB 0.179 32.345 32.500 -0.556 0.000 0.938 108 K HN 0.730 nan 8.250 nan 0.000 0.475 109 I N 0.246 120.650 120.570 -0.276 0.000 4.403 109 I HA 0.296 4.465 4.170 -0.001 0.000 0.331 109 I C 0.039 176.117 176.117 -0.064 0.000 1.327 109 I CA -0.589 60.638 61.300 -0.123 0.000 1.175 109 I CB 0.446 38.397 38.000 -0.082 0.000 1.165 109 I HN 0.312 nan 8.210 nan 0.000 0.413 110 R N 0.000 120.458 120.500 -0.071 0.000 2.786 110 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 110 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 110 R CB 0.000 30.334 30.300 0.057 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535