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 1rf2_1_E DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.701 174.700 0.002 0.000 1.109 1 T CA 0.000 62.101 62.100 0.001 0.000 1.349 1 T CB 0.000 68.870 68.868 0.004 0.000 0.612 2 P HA 0.308 nan 4.420 nan 0.000 0.269 2 P C 0.505 177.807 177.300 0.003 0.000 1.209 2 P CA -0.287 62.816 63.100 0.004 0.000 0.776 2 P CB 0.849 32.556 31.700 0.013 0.000 0.876 3 Q N 0.755 120.554 119.800 -0.001 0.000 2.356 3 Q HA 0.077 4.419 4.340 0.003 0.000 0.205 3 Q C -0.034 175.963 176.000 -0.004 0.000 0.901 3 Q CA 0.353 56.155 55.803 -0.002 0.000 0.938 3 Q CB 0.153 28.890 28.738 -0.003 0.000 1.081 3 Q HN 0.699 nan 8.270 nan 0.000 0.517 4 N N -1.757 116.940 118.700 -0.005 0.000 2.927 4 N HA 0.139 4.881 4.740 0.003 0.000 0.248 4 N C -0.044 175.459 175.510 -0.013 0.000 1.443 4 N CA -0.649 52.395 53.050 -0.010 0.000 0.870 4 N CB 0.261 38.742 38.487 -0.011 0.000 1.444 4 N HN -0.105 nan 8.380 nan 0.000 0.519 5 I N -0.437 120.120 120.570 -0.022 0.000 2.361 5 I HA -0.211 3.960 4.170 0.003 0.000 0.251 5 I C 1.021 177.117 176.117 -0.034 0.000 1.133 5 I CA 1.546 62.826 61.300 -0.034 0.000 1.413 5 I CB -0.070 37.901 38.000 -0.048 0.000 1.073 5 I HN 0.730 nan 8.210 nan 0.000 0.424 6 T N 0.438 114.977 114.554 -0.026 0.000 2.777 6 T HA -0.145 4.206 4.350 0.003 0.000 0.266 6 T C 1.433 176.125 174.700 -0.014 0.000 1.040 6 T CA 1.582 63.668 62.100 -0.022 0.000 1.141 6 T CB -0.257 68.600 68.868 -0.018 0.000 0.868 6 T HN 0.380 nan 8.240 nan 0.000 0.444 7 D N 0.984 121.378 120.400 -0.010 0.000 2.144 7 D HA 0.003 4.645 4.640 0.003 0.000 0.200 7 D C 2.047 178.350 176.300 0.005 0.000 0.978 7 D CA 0.446 54.442 54.000 -0.006 0.000 0.833 7 D CB -0.459 40.337 40.800 -0.007 0.000 0.961 7 D HN 0.248 nan 8.370 nan 0.000 0.470 8 L N 0.120 121.352 121.223 0.015 0.000 2.017 8 L HA -0.190 4.152 4.340 0.003 0.000 0.208 8 L C 2.463 179.398 176.870 0.109 0.000 1.073 8 L CA 1.340 56.215 54.840 0.058 0.000 0.745 8 L CB -0.245 41.838 42.059 0.040 0.000 0.894 8 L HN 0.105 nan 8.230 nan 0.000 0.432 9 c N -0.018 118.600 118.600 0.030 0.000 2.413 9 c HA -0.119 4.452 4.570 0.003 0.000 0.277 9 c C 2.965 177.095 174.090 0.067 0.000 1.265 9 c CA 0.842 57.172 56.329 0.003 0.000 1.752 9 c CB -1.093 41.373 42.510 -0.072 0.000 1.998 9 c HN 0.682 nan 8.230 nan 0.000 0.489 10 A N -0.346 122.491 122.820 0.028 0.000 2.216 10 A HA -0.083 4.239 4.320 0.003 0.000 0.214 10 A C 1.883 179.444 177.584 -0.039 0.000 1.160 10 A CA 1.113 53.153 52.037 0.004 0.000 0.725 10 A CB -0.554 18.441 19.000 -0.009 0.000 0.784 10 A HN 0.804 nan 8.150 nan 0.000 0.472 11 E N -1.606 118.557 120.200 -0.063 0.000 2.482 11 E HA -0.003 4.348 4.350 0.003 0.000 0.196 11 E C -0.810 175.454 176.600 -0.560 0.000 1.047 11 E CA 0.236 56.456 56.400 -0.301 0.000 0.869 11 E CB 0.014 29.482 29.700 -0.388 0.000 0.836 11 E HN 0.773 nan 8.360 nan 0.000 0.520 12 Y N -0.550 119.682 120.300 -0.113 0.000 2.485 12 Y HA 0.292 4.844 4.550 0.002 0.000 0.345 12 Y C 0.183 176.042 175.900 -0.069 0.000 0.998 12 Y CA -0.978 57.071 58.100 -0.085 0.000 1.059 12 Y CB 1.105 39.567 38.460 0.004 0.000 1.234 12 Y HN -0.095 nan 8.280 nan 0.000 0.461 13 H N 0.483 119.694 119.070 0.235 0.000 2.607 13 H HA 0.187 4.744 4.556 0.002 0.000 0.367 13 H C -0.151 175.317 175.328 0.233 0.000 1.181 13 H CA -0.056 56.096 56.048 0.173 0.000 1.402 13 H CB 0.327 30.166 29.762 0.128 0.000 1.474 13 H HN 0.715 nan 8.280 nan 0.000 0.596 14 N N -0.672 118.210 118.700 0.304 0.000 2.725 14 N HA -0.199 4.543 4.740 0.003 0.000 0.249 14 N C -0.943 174.682 175.510 0.191 0.000 1.103 14 N CA 0.815 54.004 53.050 0.232 0.000 0.707 14 N CB -0.971 37.670 38.487 0.257 0.000 1.043 14 N HN 0.694 nan 8.380 nan 0.000 0.553 15 T N -2.497 112.107 114.554 0.083 0.000 2.930 15 T HA 0.679 5.030 4.350 0.003 0.000 0.290 15 T C -0.571 174.108 174.700 -0.035 0.000 1.052 15 T CA -0.878 61.173 62.100 -0.081 0.000 1.017 15 T CB 2.788 71.526 68.868 -0.217 0.000 1.137 15 T HN 0.284 nan 8.240 nan 0.000 0.511 16 Q N 0.621 120.387 119.800 -0.056 0.000 2.482 16 Q HA 0.542 4.884 4.340 0.003 0.000 0.286 16 Q C -1.630 174.399 176.000 0.048 0.000 1.007 16 Q CA -1.230 54.593 55.803 0.032 0.000 0.801 16 Q CB 1.513 30.325 28.738 0.122 0.000 1.455 16 Q HN 0.549 nan 8.270 nan 0.000 0.398 17 I N 2.364 122.981 120.570 0.078 0.000 2.365 17 I HA 0.297 4.469 4.170 0.003 0.000 0.291 17 I C -0.602 175.653 176.117 0.229 0.000 1.004 17 I CA -0.378 60.968 61.300 0.076 0.000 1.311 17 I CB 0.631 38.637 38.000 0.010 0.000 1.401 17 I HN 0.624 nan 8.210 nan 0.000 0.491 18 H N 3.561 122.591 119.070 -0.066 0.000 2.476 18 H HA 0.385 4.943 4.556 0.004 0.000 0.328 18 H C -0.215 175.044 175.328 -0.116 0.000 1.073 18 H CA -0.435 55.583 56.048 -0.050 0.000 1.229 18 H CB 1.243 30.996 29.762 -0.014 0.000 1.432 18 H HN 0.373 nan 8.280 nan 0.000 0.477 19 T N 5.492 120.025 114.554 -0.034 0.000 2.733 19 T HA 0.158 4.510 4.350 0.003 0.000 0.294 19 T C 1.011 175.647 174.700 -0.108 0.000 0.956 19 T CA -0.584 61.474 62.100 -0.070 0.000 0.987 19 T CB 0.731 69.565 68.868 -0.056 0.000 0.920 19 T HN 0.283 nan 8.240 nan 0.000 0.470 20 L N 2.274 123.396 121.223 -0.170 0.000 2.349 20 L HA 0.279 4.620 4.340 0.003 0.000 0.200 20 L C 1.086 177.884 176.870 -0.122 0.000 1.064 20 L CA 0.647 55.333 54.840 -0.257 0.000 0.821 20 L CB -0.995 40.692 42.059 -0.619 0.000 1.027 20 L HN 0.663 nan 8.230 nan 0.000 0.476 21 N N 2.170 120.825 118.700 -0.074 0.000 2.699 21 N HA -0.216 4.526 4.740 0.003 0.000 0.256 21 N C -0.402 175.126 175.510 0.031 0.000 0.993 21 N CA 1.047 54.089 53.050 -0.013 0.000 0.759 21 N CB -0.775 37.704 38.487 -0.013 0.000 0.906 21 N HN 0.462 nan 8.380 nan 0.000 0.541 22 D N -0.579 119.868 120.400 0.078 0.000 2.623 22 D HA 0.226 4.867 4.640 0.003 0.000 0.241 22 D C -0.695 175.787 176.300 0.302 0.000 1.241 22 D CA -0.667 53.439 54.000 0.178 0.000 0.788 22 D CB 1.081 42.015 40.800 0.223 0.000 1.413 22 D HN 0.198 nan 8.370 nan 0.000 0.429 23 K N 1.084 121.641 120.400 0.262 0.000 2.180 23 K HA 0.431 4.752 4.320 0.003 0.000 0.251 23 K C 0.137 176.915 176.600 0.296 0.000 1.014 23 K CA -0.514 55.915 56.287 0.237 0.000 0.913 23 K CB 0.727 33.294 32.500 0.110 0.000 1.008 23 K HN 0.368 nan 8.250 nan 0.000 0.490 24 I N 2.421 123.071 120.570 0.133 0.000 2.556 24 I HA -0.044 4.127 4.170 0.003 0.000 0.284 24 I C 0.852 177.044 176.117 0.125 0.000 1.114 24 I CA -0.196 61.027 61.300 -0.129 0.000 1.418 24 I CB 0.280 38.283 38.000 0.005 0.000 1.394 24 I HN 0.685 nan 8.210 nan 0.000 0.552 25 F N 5.331 125.227 119.950 -0.090 0.000 2.219 25 F HA -0.010 4.518 4.527 0.002 0.000 0.294 25 F C 1.276 177.155 175.800 0.132 0.000 1.086 25 F CA 0.583 58.622 58.000 0.064 0.000 1.330 25 F CB 0.310 39.328 39.000 0.030 0.000 1.047 25 F HN 0.526 nan 8.300 nan 0.000 0.495 26 S N -1.478 114.223 115.700 0.003 0.000 2.564 26 S HA 0.430 4.902 4.470 0.003 0.000 0.274 26 S C -1.603 172.810 174.600 -0.312 0.000 1.124 26 S CA -0.594 57.470 58.200 -0.227 0.000 0.869 26 S CB 1.719 64.859 63.200 -0.099 0.000 1.105 26 S HN 0.217 nan 8.310 nan 0.000 0.472 27 Y N 1.112 120.992 120.300 -0.700 0.000 2.338 27 Y HA 0.632 5.182 4.550 0.000 0.000 0.333 27 Y C -0.971 174.727 175.900 -0.337 0.000 0.968 27 Y CA -0.124 57.656 58.100 -0.534 0.000 1.123 27 Y CB 2.057 40.070 38.460 -0.745 0.000 1.165 27 Y HN 0.880 nan 8.280 nan 0.000 0.452 28 T N 6.362 120.437 114.554 -0.800 0.000 2.841 28 T HA 0.395 4.746 4.350 0.003 0.000 0.283 28 T C -1.459 172.842 174.700 -0.666 0.000 1.000 28 T CA -0.804 60.971 62.100 -0.542 0.000 0.977 28 T CB 1.535 70.224 68.868 -0.299 0.000 0.979 28 T HN 0.713 nan 8.240 nan 0.000 0.446 29 E N 1.420 121.399 120.200 -0.369 0.000 2.314 29 E HA 0.615 4.966 4.350 0.003 0.000 0.272 29 E C -1.478 175.061 176.600 -0.102 0.000 0.884 29 E CA -0.714 55.551 56.400 -0.224 0.000 0.753 29 E CB 1.880 31.539 29.700 -0.069 0.000 1.213 29 E HN 0.506 nan 8.360 nan 0.000 0.432 30 S N 3.258 118.914 115.700 -0.073 0.000 2.538 30 S HA 0.390 4.862 4.470 0.003 0.000 0.288 30 S C -0.110 174.475 174.600 -0.025 0.000 1.108 30 S CA -0.759 57.414 58.200 -0.045 0.000 0.971 30 S CB 1.020 64.190 63.200 -0.049 0.000 1.041 30 S HN 0.579 nan 8.310 nan 0.000 0.483 31 L N 2.833 124.047 121.223 -0.017 0.000 2.728 31 L HA 0.730 5.072 4.340 0.003 0.000 0.238 31 L C 0.694 177.558 176.870 -0.011 0.000 1.143 31 L CA -0.262 54.572 54.840 -0.010 0.000 0.937 31 L CB -0.452 41.605 42.059 -0.004 0.000 1.225 31 L HN 0.572 nan 8.230 nan 0.000 0.507 32 A N 0.782 123.593 122.820 -0.015 0.000 2.425 32 A HA 0.587 4.908 4.320 0.003 0.000 0.249 32 A C 0.957 178.534 177.584 -0.011 0.000 1.084 32 A CA 0.180 52.209 52.037 -0.013 0.000 0.781 32 A CB -0.277 18.714 19.000 -0.015 0.000 1.019 32 A HN 0.437 nan 8.150 nan 0.000 0.490 33 G N 1.046 109.840 108.800 -0.009 0.000 2.340 33 G HA2 0.392 4.354 3.960 0.003 0.000 0.245 33 G HA3 0.392 4.354 3.960 0.003 0.000 0.245 33 G C 0.487 175.382 174.900 -0.007 0.000 1.294 33 G CA 0.083 45.178 45.100 -0.007 0.000 0.896 33 G HN 0.914 nan 8.290 nan 0.000 0.522 34 K N 0.529 120.925 120.400 -0.007 0.000 3.500 34 K HA -0.146 4.175 4.320 0.003 0.000 0.313 34 K C 0.713 177.309 176.600 -0.006 0.000 1.338 34 K CA 1.123 57.407 56.287 -0.005 0.000 0.963 34 K CB -0.924 31.574 32.500 -0.004 0.000 1.267 34 K HN 0.614 nan 8.250 nan 0.000 0.448 35 R N 0.831 121.324 120.500 -0.010 0.000 2.688 35 R HA 0.128 4.470 4.340 0.003 0.000 0.396 35 R C -0.740 175.549 176.300 -0.019 0.000 1.081 35 R CA -0.250 55.842 56.100 -0.014 0.000 1.093 35 R CB 0.468 30.758 30.300 -0.017 0.000 1.338 35 R HN 0.147 nan 8.270 nan 0.000 0.613 36 E N 2.489 122.679 120.200 -0.016 0.000 1.814 36 E HA 0.176 4.527 4.350 0.003 0.000 0.264 36 E C 0.544 177.131 176.600 -0.021 0.000 1.179 36 E CA 0.163 56.553 56.400 -0.018 0.000 0.972 36 E CB 0.336 30.027 29.700 -0.016 0.000 1.077 36 E HN 0.283 nan 8.360 nan 0.000 0.417 37 M N -0.593 118.990 119.600 -0.028 0.000 2.721 37 M HA 0.852 5.334 4.480 0.003 0.000 0.271 37 M C -1.573 174.690 176.300 -0.062 0.000 1.259 37 M CA -1.245 54.037 55.300 -0.030 0.000 0.835 37 M CB 1.911 34.498 32.600 -0.022 0.000 1.689 37 M HN 0.158 nan 8.290 nan 0.000 0.470 38 A N 1.656 124.436 122.820 -0.065 0.000 2.374 38 A HA 0.924 5.246 4.320 0.003 0.000 0.317 38 A C -1.267 176.236 177.584 -0.135 0.000 1.094 38 A CA -0.802 51.136 52.037 -0.165 0.000 0.765 38 A CB 1.327 20.256 19.000 -0.118 0.000 1.268 38 A HN 0.831 nan 8.150 nan 0.000 0.438 39 I N 2.512 122.944 120.570 -0.230 0.000 2.498 39 I HA 0.482 4.653 4.170 0.003 0.000 0.290 39 I C -0.505 175.513 176.117 -0.166 0.000 1.032 39 I CA -0.532 60.689 61.300 -0.132 0.000 1.073 39 I CB 1.900 39.831 38.000 -0.116 0.000 1.251 39 I HN 0.709 nan 8.210 nan 0.000 0.426 40 I N 2.239 122.799 120.570 -0.016 0.000 2.693 40 I HA 0.829 5.001 4.170 0.003 0.000 0.303 40 I C -0.257 175.874 176.117 0.023 0.000 1.025 40 I CA -0.355 60.936 61.300 -0.015 0.000 1.086 40 I CB 2.302 40.331 38.000 0.048 0.000 1.268 40 I HN 0.595 nan 8.210 nan 0.000 0.440 41 T N 0.701 115.221 114.554 -0.056 0.000 2.916 41 T HA 0.699 5.050 4.350 0.003 0.000 0.292 41 T C -0.853 173.754 174.700 -0.154 0.000 1.055 41 T CA -0.542 61.567 62.100 0.015 0.000 1.009 41 T CB 1.716 70.636 68.868 0.086 0.000 1.118 41 T HN 0.471 nan 8.240 nan 0.000 0.497 42 F N 0.563 120.643 119.950 0.217 0.000 2.541 42 F HA 0.511 5.039 4.527 0.002 0.000 0.331 42 F C 1.777 177.594 175.800 0.028 0.000 1.057 42 F CA -1.329 56.796 58.000 0.208 0.000 0.975 42 F CB 1.993 41.116 39.000 0.206 0.000 1.246 42 F HN 0.809 nan 8.300 nan 0.000 0.484 43 K N -0.343 120.145 120.400 0.147 0.000 2.362 43 K HA -0.143 4.179 4.320 0.003 0.000 0.200 43 K C 0.759 177.281 176.600 -0.130 0.000 1.046 43 K CA 1.627 57.774 56.287 -0.233 0.000 0.952 43 K CB -0.449 31.966 32.500 -0.142 0.000 0.753 43 K HN 0.607 nan 8.250 nan 0.000 0.466 44 N N 0.526 119.242 118.700 0.026 0.000 2.571 44 N HA 0.002 4.744 4.740 0.003 0.000 0.189 44 N C 1.170 176.675 175.510 -0.009 0.000 1.154 44 N CA 0.941 53.996 53.050 0.009 0.000 0.907 44 N CB 0.312 38.824 38.487 0.042 0.000 0.977 44 N HN 0.488 nan 8.380 nan 0.000 0.449 45 G N -1.402 107.387 108.800 -0.018 0.000 2.234 45 G HA2 -0.215 3.747 3.960 0.003 0.000 0.235 45 G HA3 -0.215 3.747 3.960 0.003 0.000 0.235 45 G C 0.268 175.156 174.900 -0.021 0.000 0.997 45 G CA 0.097 45.175 45.100 -0.036 0.000 0.623 45 G HN 0.823 nan 8.290 nan 0.000 0.514 46 A N 0.482 123.329 122.820 0.045 0.000 2.520 46 A HA 0.581 4.903 4.320 0.003 0.000 0.245 46 A C 0.571 178.059 177.584 -0.160 0.000 1.072 46 A CA 1.660 53.665 52.037 -0.054 0.000 0.761 46 A CB 0.234 19.322 19.000 0.146 0.000 1.004 46 A HN 0.882 nan 8.150 nan 0.000 0.499 47 T N 2.331 116.539 114.554 -0.578 0.000 2.861 47 T HA 0.683 5.035 4.350 0.003 0.000 0.287 47 T C -1.015 173.173 174.700 -0.853 0.000 1.003 47 T CA 0.025 61.848 62.100 -0.462 0.000 0.977 47 T CB 0.613 69.331 68.868 -0.249 0.000 0.996 47 T HN 0.402 nan 8.240 nan 0.000 0.448 48 F N 1.370 121.369 119.950 0.082 0.000 2.613 48 F HA 0.557 5.085 4.527 0.001 0.000 0.310 48 F C -0.035 175.797 175.800 0.054 0.000 1.085 48 F CA -1.148 56.900 58.000 0.079 0.000 0.945 48 F CB 2.044 41.118 39.000 0.124 0.000 1.298 48 F HN 0.487 nan 8.300 nan 0.000 0.455 49 Q N 0.208 120.160 119.800 0.254 0.000 2.399 49 Q HA 0.828 5.169 4.340 0.003 0.000 0.276 49 Q C -1.859 174.239 176.000 0.164 0.000 1.098 49 Q CA -1.152 54.741 55.803 0.150 0.000 0.827 49 Q CB 2.508 31.305 28.738 0.099 0.000 1.386 49 Q HN 0.435 nan 8.270 nan 0.000 0.443 50 V N 2.181 122.159 119.914 0.108 0.000 2.364 50 V HA 0.166 4.288 4.120 0.003 0.000 0.272 50 V C 0.050 176.190 176.094 0.076 0.000 1.036 50 V CA -0.482 61.880 62.300 0.104 0.000 0.880 50 V CB 0.746 32.616 31.823 0.079 0.000 0.991 50 V HN 0.773 nan 8.190 nan 0.000 0.460 51 E N 2.608 122.871 120.200 0.106 0.000 2.418 51 E HA 0.152 4.503 4.350 0.003 0.000 0.261 51 E C -0.310 176.302 176.600 0.020 0.000 1.070 51 E CA -0.386 56.065 56.400 0.085 0.000 0.931 51 E CB 1.040 30.831 29.700 0.152 0.000 0.954 51 E HN 0.484 nan 8.360 nan 0.000 0.439 52 V N 4.325 124.250 119.914 0.019 0.000 2.617 52 V HA -0.023 4.099 4.120 0.003 0.000 0.304 52 V C -1.997 174.072 176.094 -0.041 0.000 1.040 52 V CA -0.937 61.357 62.300 -0.011 0.000 1.149 52 V CB -0.010 31.816 31.823 0.005 0.000 0.914 52 V HN 0.609 nan 8.190 nan 0.000 0.487 53 P HA 0.342 nan 4.420 nan 0.000 0.264 53 P C 0.240 177.544 177.300 0.007 0.000 1.193 53 P CA 0.602 63.572 63.100 -0.215 0.000 0.763 53 P CB 0.648 32.251 31.700 -0.163 0.000 0.810 54 G N 0.439 109.380 108.800 0.234 0.000 2.749 54 G HA2 0.270 4.232 3.960 0.003 0.000 0.300 54 G HA3 0.270 4.232 3.960 0.003 0.000 0.300 54 G C 0.621 175.612 174.900 0.152 0.000 1.352 54 G CA -0.422 44.782 45.100 0.173 0.000 0.789 54 G HN 0.206 nan 8.290 nan 0.000 0.509 55 S N 0.347 116.073 115.700 0.044 0.000 2.440 55 S HA -0.158 4.313 4.470 0.003 0.000 0.238 55 S C 2.303 176.872 174.600 -0.052 0.000 1.010 55 S CA 1.837 60.038 58.200 0.001 0.000 0.972 55 S CB -0.122 63.069 63.200 -0.016 0.000 0.774 55 S HN 0.687 nan 8.310 nan 0.000 0.501 56 Q N 1.171 120.885 119.800 -0.143 0.000 2.435 56 Q HA -0.040 4.302 4.340 0.003 0.000 0.207 56 Q C -0.532 175.226 176.000 -0.404 0.000 0.956 56 Q CA 0.932 56.549 55.803 -0.310 0.000 0.917 56 Q CB -0.459 28.010 28.738 -0.448 0.000 0.997 56 Q HN 0.598 nan 8.270 nan 0.000 0.497 57 H N 1.442 120.463 119.070 -0.082 0.000 2.467 57 H HA 0.430 4.988 4.556 0.004 0.000 0.326 57 H C 0.258 175.571 175.328 -0.026 0.000 1.094 57 H CA -0.761 55.251 56.048 -0.060 0.000 1.253 57 H CB 1.245 30.977 29.762 -0.050 0.000 1.439 57 H HN 0.251 nan 8.280 nan 0.000 0.479 58 I N -1.033 119.592 120.570 0.092 0.000 2.945 58 I HA 0.173 4.345 4.170 0.003 0.000 0.292 58 I C 0.956 177.119 176.117 0.075 0.000 1.093 58 I CA -0.435 60.906 61.300 0.069 0.000 1.336 58 I CB 0.924 38.959 38.000 0.058 0.000 1.435 58 I HN 0.522 nan 8.210 nan 0.000 0.593 59 D N 1.591 122.022 120.400 0.052 0.000 2.123 59 D HA -0.217 4.425 4.640 0.003 0.000 0.196 59 D C 2.127 178.452 176.300 0.041 0.000 0.992 59 D CA 2.240 56.264 54.000 0.040 0.000 0.833 59 D CB 0.148 40.965 40.800 0.029 0.000 0.954 59 D HN 0.785 nan 8.370 nan 0.000 0.455 60 S N -0.732 114.997 115.700 0.047 0.000 2.442 60 S HA -0.178 4.293 4.470 0.003 0.000 0.236 60 S C 1.808 176.441 174.600 0.055 0.000 1.007 60 S CA 0.615 58.843 58.200 0.047 0.000 0.965 60 S CB -0.371 62.859 63.200 0.052 0.000 0.773 60 S HN 0.375 nan 8.310 nan 0.000 0.504 61 Q N 0.514 120.357 119.800 0.072 0.000 2.311 61 Q HA 0.062 4.403 4.340 0.003 0.000 0.203 61 Q C 1.727 177.744 176.000 0.028 0.000 0.954 61 Q CA 0.548 56.400 55.803 0.082 0.000 0.885 61 Q CB -0.022 28.809 28.738 0.154 0.000 0.963 61 Q HN 0.366 nan 8.270 nan 0.000 0.471 62 K N 1.303 121.709 120.400 0.010 0.000 2.032 62 K HA -0.125 4.196 4.320 0.003 0.000 0.209 62 K C 1.778 178.366 176.600 -0.019 0.000 1.048 62 K CA 1.295 57.566 56.287 -0.028 0.000 0.927 62 K CB -0.187 32.303 32.500 -0.016 0.000 0.712 62 K HN 0.157 nan 8.250 nan 0.000 0.441 63 K N 0.373 120.774 120.400 0.001 0.000 2.097 63 K HA -0.023 4.298 4.320 0.003 0.000 0.205 63 K C 2.128 178.733 176.600 0.008 0.000 1.050 63 K CA 1.084 57.373 56.287 0.004 0.000 0.938 63 K CB -0.087 32.419 32.500 0.011 0.000 0.718 63 K HN 0.124 nan 8.250 nan 0.000 0.442 64 A N 1.309 124.139 122.820 0.017 0.000 1.930 64 A HA -0.101 4.220 4.320 0.003 0.000 0.217 64 A C 2.040 179.637 177.584 0.022 0.000 1.175 64 A CA 1.027 53.079 52.037 0.025 0.000 0.627 64 A CB -0.451 18.574 19.000 0.041 0.000 0.815 64 A HN 0.152 nan 8.150 nan 0.000 0.443 65 I N -0.144 120.428 120.570 0.003 0.000 2.179 65 I HA -0.233 3.939 4.170 0.003 0.000 0.242 65 I C 2.390 178.507 176.117 -0.000 0.000 1.088 65 I CA 1.297 62.589 61.300 -0.013 0.000 1.357 65 I CB -0.326 37.615 38.000 -0.098 0.000 1.051 65 I HN 0.285 nan 8.210 nan 0.000 0.409 66 E N 0.554 120.751 120.200 -0.006 0.000 2.077 66 E HA -0.247 4.104 4.350 0.003 0.000 0.193 66 E C 2.142 178.754 176.600 0.018 0.000 0.989 66 E CA 1.019 57.422 56.400 0.006 0.000 0.800 66 E CB -0.449 29.251 29.700 0.001 0.000 0.746 66 E HN 0.460 nan 8.360 nan 0.000 0.452 67 R N 0.252 120.762 120.500 0.017 0.000 2.081 67 R HA -0.125 4.217 4.340 0.003 0.000 0.235 67 R C 2.307 178.625 176.300 0.029 0.000 1.131 67 R CA 1.557 57.669 56.100 0.020 0.000 0.960 67 R CB -0.178 30.133 30.300 0.018 0.000 0.856 67 R HN 0.066 nan 8.270 nan 0.000 0.436 68 M N 1.200 120.821 119.600 0.036 0.000 2.117 68 M HA -0.114 4.368 4.480 0.003 0.000 0.262 68 M C 1.612 177.954 176.300 0.071 0.000 1.065 68 M CA 1.821 57.151 55.300 0.049 0.000 1.114 68 M CB 0.016 32.649 32.600 0.055 0.000 1.361 68 M HN 0.009 nan 8.290 nan 0.000 0.408 69 K N -0.182 120.263 120.400 0.076 0.000 2.097 69 K HA -0.146 4.176 4.320 0.003 0.000 0.206 69 K C 1.587 178.244 176.600 0.094 0.000 1.049 69 K CA 1.455 57.814 56.287 0.121 0.000 0.933 69 K CB -0.333 32.234 32.500 0.111 0.000 0.717 69 K HN 0.367 nan 8.250 nan 0.000 0.442 70 D N 0.215 120.644 120.400 0.047 0.000 2.104 70 D HA -0.131 4.511 4.640 0.003 0.000 0.194 70 D C 1.858 178.158 176.300 -0.001 0.000 0.994 70 D CA 1.382 55.389 54.000 0.012 0.000 0.830 70 D CB -0.457 40.348 40.800 0.008 0.000 0.959 70 D HN 0.114 nan 8.370 nan 0.000 0.452 71 T N 1.072 115.638 114.554 0.019 0.000 2.746 71 T HA -0.057 4.294 4.350 0.003 0.000 0.267 71 T C 2.198 176.914 174.700 0.027 0.000 1.039 71 T CA 0.571 62.682 62.100 0.019 0.000 1.142 71 T CB -0.255 68.631 68.868 0.029 0.000 0.866 71 T HN 0.120 nan 8.240 nan 0.000 0.444 72 L N 0.488 121.750 121.223 0.064 0.000 2.093 72 L HA -0.050 4.292 4.340 0.003 0.000 0.208 72 L C 2.843 179.696 176.870 -0.028 0.000 1.085 72 L CA 1.264 56.168 54.840 0.107 0.000 0.755 72 L CB -0.531 41.672 42.059 0.239 0.000 0.904 72 L HN 0.175 nan 8.230 nan 0.000 0.435 73 R N 0.538 120.899 120.500 -0.233 0.000 2.073 73 R HA -0.210 4.131 4.340 0.003 0.000 0.234 73 R C 2.316 178.480 176.300 -0.227 0.000 1.134 73 R CA 1.779 57.531 56.100 -0.580 0.000 0.952 73 R CB -0.270 29.702 30.300 -0.546 0.000 0.850 73 R HN 0.192 nan 8.270 nan 0.000 0.433 74 I N 1.032 121.531 120.570 -0.118 0.000 2.439 74 I HA -0.087 4.084 4.170 0.003 0.000 0.251 74 I C 2.068 178.157 176.117 -0.047 0.000 1.139 74 I CA 1.332 62.590 61.300 -0.071 0.000 1.438 74 I CB -0.249 37.722 38.000 -0.049 0.000 1.085 74 I HN 0.299 nan 8.210 nan 0.000 0.427 75 A N -0.218 122.593 122.820 -0.016 0.000 1.883 75 A HA -0.307 4.015 4.320 0.003 0.000 0.217 75 A C 2.390 179.974 177.584 -0.000 0.000 1.186 75 A CA 2.079 54.122 52.037 0.010 0.000 0.624 75 A CB -1.389 17.644 19.000 0.056 0.000 0.822 75 A HN 0.600 nan 8.150 nan 0.000 0.444 76 Y N 0.514 120.764 120.300 -0.083 0.000 2.128 76 Y HA -0.174 4.378 4.550 0.002 0.000 0.284 76 Y C 1.928 177.774 175.900 -0.089 0.000 1.154 76 Y CA 2.011 60.060 58.100 -0.086 0.000 1.149 76 Y CB -0.374 38.014 38.460 -0.119 0.000 0.976 76 Y HN 0.203 nan 8.280 nan 0.000 0.505 77 L N -0.348 120.741 121.223 -0.224 0.000 2.201 77 L HA -0.146 4.196 4.340 0.003 0.000 0.212 77 L C 2.197 178.931 176.870 -0.227 0.000 1.105 77 L CA 1.735 56.419 54.840 -0.259 0.000 0.775 77 L CB -0.749 41.252 42.059 -0.097 0.000 0.913 77 L HN 0.403 nan 8.230 nan 0.000 0.440 78 T N -4.525 109.933 114.554 -0.161 0.000 3.107 78 T HA 0.071 4.422 4.350 0.003 0.000 0.249 78 T C 0.630 175.261 174.700 -0.115 0.000 1.096 78 T CA -0.200 61.832 62.100 -0.113 0.000 1.012 78 T CB -0.057 68.771 68.868 -0.066 0.000 0.977 78 T HN 0.359 nan 8.240 nan 0.000 0.527 79 E N 0.377 120.475 120.200 -0.170 0.000 2.476 79 E HA -0.182 4.169 4.350 0.003 0.000 0.251 79 E C 0.235 176.810 176.600 -0.040 0.000 1.130 79 E CA 0.048 56.374 56.400 -0.124 0.000 0.736 79 E CB -2.058 27.575 29.700 -0.112 0.000 1.298 79 E HN 0.844 nan 8.360 nan 0.000 0.400 80 A N 1.471 124.277 122.820 -0.022 0.000 2.440 80 A HA 0.208 4.530 4.320 0.003 0.000 0.251 80 A C 0.461 178.078 177.584 0.055 0.000 1.089 80 A CA 0.042 52.087 52.037 0.013 0.000 0.779 80 A CB 0.527 19.535 19.000 0.013 0.000 1.022 80 A HN 0.230 nan 8.150 nan 0.000 0.492 81 K N 2.665 123.098 120.400 0.055 0.000 2.379 81 K HA 0.337 4.658 4.320 0.003 0.000 0.284 81 K C -0.780 175.873 176.600 0.088 0.000 1.044 81 K CA -0.254 56.082 56.287 0.082 0.000 0.974 81 K CB 0.325 32.858 32.500 0.055 0.000 0.962 81 K HN 0.422 nan 8.250 nan 0.000 0.474 82 V N 5.202 125.201 119.914 0.142 0.000 2.432 82 V HA 0.009 4.130 4.120 0.003 0.000 0.271 82 V C 1.353 177.465 176.094 0.029 0.000 1.046 82 V CA -0.102 62.266 62.300 0.112 0.000 0.945 82 V CB 1.112 33.073 31.823 0.229 0.000 0.992 82 V HN 0.974 nan 8.190 nan 0.000 0.471 83 E N 4.583 124.783 120.200 -0.000 0.000 2.011 83 E HA 0.034 4.385 4.350 0.003 0.000 0.191 83 E C 0.320 176.881 176.600 -0.064 0.000 0.980 83 E CA 0.833 57.217 56.400 -0.027 0.000 0.814 83 E CB 0.384 30.073 29.700 -0.019 0.000 0.775 83 E HN 0.641 nan 8.360 nan 0.000 0.454 84 K N -0.031 120.328 120.400 -0.069 0.000 2.477 84 K HA 0.489 4.811 4.320 0.003 0.000 0.255 84 K C -1.239 175.283 176.600 -0.128 0.000 0.952 84 K CA -0.563 55.667 56.287 -0.095 0.000 0.826 84 K CB 2.288 34.747 32.500 -0.068 0.000 1.331 84 K HN 0.031 nan 8.250 nan 0.000 0.437 85 L N 1.318 122.428 121.223 -0.189 0.000 2.341 85 L HA 0.458 4.799 4.340 0.003 0.000 0.278 85 L C -0.612 176.126 176.870 -0.219 0.000 1.005 85 L CA -1.038 53.647 54.840 -0.259 0.000 0.818 85 L CB 1.848 43.600 42.059 -0.511 0.000 1.259 85 L HN 0.669 nan 8.230 nan 0.000 0.418 86 c N 5.199 123.665 118.600 -0.223 0.000 2.325 86 c HA 0.704 5.275 4.570 0.003 0.000 0.347 86 c C 0.227 174.105 174.090 -0.354 0.000 1.263 86 c CA -0.432 55.742 56.329 -0.260 0.000 1.806 86 c CB -0.168 42.173 42.510 -0.280 0.000 2.405 86 c HN 0.617 nan 8.230 nan 0.000 0.537 87 V N 5.015 124.729 119.914 -0.333 0.000 2.962 87 V HA 0.687 4.809 4.120 0.003 0.000 0.313 87 V C -0.774 175.136 176.094 -0.306 0.000 1.099 87 V CA -0.924 61.210 62.300 -0.277 0.000 0.971 87 V CB 1.655 33.411 31.823 -0.111 0.000 1.028 87 V HN 0.920 nan 8.190 nan 0.000 0.430 88 W N 3.452 124.709 121.300 -0.071 0.000 2.311 88 W HA 0.328 4.990 4.660 0.003 0.000 0.310 88 W C 0.529 176.931 176.519 -0.195 0.000 1.274 88 W CA -0.038 57.254 57.345 -0.089 0.000 1.215 88 W CB 1.267 30.698 29.460 -0.048 0.000 1.227 88 W HN 1.016 nan 8.180 nan 0.000 0.523 89 N N 1.077 119.724 118.700 -0.087 0.000 2.270 89 N HA -0.137 4.605 4.740 0.003 0.000 0.198 89 N C 0.269 175.702 175.510 -0.129 0.000 1.117 89 N CA 0.041 52.800 53.050 -0.484 0.000 0.845 89 N CB -0.467 37.766 38.487 -0.423 0.000 0.980 89 N HN 0.261 nan 8.380 nan 0.000 0.486 90 N N 0.264 118.985 118.700 0.035 0.000 2.279 90 N HA 0.076 4.817 4.740 0.003 0.000 0.226 90 N C -0.597 174.958 175.510 0.074 0.000 1.126 90 N CA -0.056 53.030 53.050 0.060 0.000 0.846 90 N CB 0.325 38.843 38.487 0.052 0.000 1.050 90 N HN -0.025 nan 8.380 nan 0.000 0.502 91 K N -0.380 120.096 120.400 0.127 0.000 2.482 91 K HA 0.485 4.807 4.320 0.003 0.000 0.257 91 K C -1.010 175.725 176.600 0.225 0.000 0.969 91 K CA -0.393 55.978 56.287 0.141 0.000 0.842 91 K CB 1.948 34.528 32.500 0.132 0.000 1.359 91 K HN -0.061 nan 8.250 nan 0.000 0.441 92 T N 2.844 117.483 114.554 0.142 0.000 2.881 92 T HA 0.416 4.767 4.350 0.003 0.000 0.291 92 T C -2.409 172.321 174.700 0.051 0.000 0.990 92 T CA -1.258 60.901 62.100 0.100 0.000 0.976 92 T CB 1.632 70.535 68.868 0.057 0.000 0.970 92 T HN 0.264 nan 8.240 nan 0.000 0.438 93 P HA 0.208 nan 4.420 nan 0.000 0.271 93 P C -0.147 177.247 177.300 0.156 0.000 1.233 93 P CA -0.456 62.638 63.100 -0.011 0.000 0.789 93 P CB 0.341 32.008 31.700 -0.056 0.000 0.951 94 H N -0.511 118.600 119.070 0.069 0.000 2.948 94 H HA 0.292 4.849 4.556 0.002 0.000 0.351 94 H C 0.352 175.831 175.328 0.252 0.000 1.079 94 H CA -0.181 55.969 56.048 0.171 0.000 1.407 94 H CB -0.238 29.636 29.762 0.185 0.000 1.373 94 H HN 0.406 nan 8.280 nan 0.000 0.605 95 A N 4.471 127.520 122.820 0.382 0.000 2.276 95 A HA 0.393 4.714 4.320 0.003 0.000 0.316 95 A C 0.319 178.112 177.584 0.348 0.000 1.229 95 A CA -0.707 51.548 52.037 0.363 0.000 0.851 95 A CB 0.048 19.274 19.000 0.378 0.000 1.165 95 A HN 0.682 nan 8.150 nan 0.000 0.513 96 I N 2.441 123.158 120.570 0.245 0.000 2.533 96 I HA 0.149 4.321 4.170 0.003 0.000 0.284 96 I C 1.318 177.489 176.117 0.090 0.000 1.109 96 I CA 0.212 61.562 61.300 0.082 0.000 1.412 96 I CB 1.399 39.434 38.000 0.059 0.000 1.396 96 I HN 0.792 nan 8.210 nan 0.000 0.543 97 A N 5.380 128.051 122.820 -0.249 0.000 2.035 97 A HA 0.711 5.032 4.320 0.003 0.000 0.208 97 A C 0.799 178.223 177.584 -0.267 0.000 1.206 97 A CA 0.714 52.466 52.037 -0.475 0.000 0.773 97 A CB 0.296 18.508 19.000 -1.312 0.000 0.878 97 A HN 0.763 nan 8.150 nan 0.000 0.469 98 A N -1.055 121.625 122.820 -0.232 0.000 2.612 98 A HA 0.683 5.004 4.320 0.003 0.000 0.293 98 A C -1.362 176.149 177.584 -0.121 0.000 1.075 98 A CA -0.249 51.700 52.037 -0.146 0.000 0.680 98 A CB 0.685 19.592 19.000 -0.155 0.000 1.279 98 A HN 0.676 nan 8.150 nan 0.000 0.411 99 I N 0.956 121.482 120.570 -0.073 0.000 2.686 99 I HA 0.691 4.863 4.170 0.003 0.000 0.295 99 I C -0.363 175.732 176.117 -0.037 0.000 1.114 99 I CA -0.333 60.934 61.300 -0.055 0.000 1.038 99 I CB 2.285 40.275 38.000 -0.017 0.000 1.238 99 I HN 0.896 nan 8.210 nan 0.000 0.420 100 S N 7.121 122.799 115.700 -0.035 0.000 2.513 100 S HA 0.745 5.217 4.470 0.003 0.000 0.299 100 S C -0.851 173.746 174.600 -0.006 0.000 1.087 100 S CA -0.886 57.302 58.200 -0.021 0.000 1.012 100 S CB 1.892 65.076 63.200 -0.027 0.000 1.044 100 S HN 0.610 nan 8.310 nan 0.000 0.485 101 M N 2.313 121.915 119.600 0.003 0.000 2.321 101 M HA 0.773 5.255 4.480 0.003 0.000 0.315 101 M C -0.573 175.731 176.300 0.007 0.000 1.052 101 M CA -0.517 54.791 55.300 0.013 0.000 0.936 101 M CB 2.268 34.881 32.600 0.021 0.000 1.639 101 M HN 1.011 nan 8.290 nan 0.000 0.433 102 A N 3.023 125.848 122.820 0.009 0.000 2.594 102 A HA 0.831 5.153 4.320 0.003 0.000 0.295 102 A C -0.787 176.803 177.584 0.009 0.000 1.071 102 A CA -0.768 51.273 52.037 0.006 0.000 0.685 102 A CB 1.136 20.137 19.000 0.000 0.000 1.285 102 A HN 1.044 nan 8.150 nan 0.000 0.405 103 N N 0.000 118.704 118.700 0.007 0.000 1.763 103 N HA 0.000 4.742 4.740 0.003 0.000 0.220 103 N CA 0.000 53.055 53.050 0.008 0.000 0.885 103 N CB 0.000 38.492 38.487 0.007 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667