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 1j05_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVEPGASVKL ScTASGFNIK DTYMHWVKQR PEQGLEWIGR DATA SEQUENCE IPANGNSKYV PKFQGKATIT ADTSSNTAYL QLTSEDTAVY YcAPFGYYVS DATA SEQUENCE AYWGQGTSVT VSS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.580 176.600 -0.033 0.000 1.382 1 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 1 E CB 0.000 29.710 29.700 0.017 0.000 0.812 2 V N 2.312 122.149 119.914 -0.127 0.000 2.521 2 V HA 0.206 4.326 4.120 0.001 0.000 0.286 2 V C 0.122 176.188 176.094 -0.046 0.000 1.034 2 V CA 0.343 62.538 62.300 -0.175 0.000 1.045 2 V CB 0.419 31.768 31.823 -0.790 0.000 0.974 2 V HN 0.528 nan 8.190 nan 0.000 0.480 3 Q N 4.814 124.653 119.800 0.064 0.000 2.359 3 Q HA 0.683 5.024 4.340 0.001 0.000 0.274 3 Q C -1.608 174.457 176.000 0.108 0.000 1.074 3 Q CA -0.790 55.062 55.803 0.082 0.000 0.810 3 Q CB 2.912 31.680 28.738 0.050 0.000 1.342 3 Q HN 0.579 nan 8.270 nan 0.000 0.427 4 L N 2.126 123.418 121.223 0.116 0.000 2.342 4 L HA 0.415 4.756 4.340 0.001 0.000 0.276 4 L C -0.819 176.096 176.870 0.075 0.000 0.997 4 L CA -0.622 54.272 54.840 0.090 0.000 0.838 4 L CB 1.714 43.837 42.059 0.107 0.000 1.224 4 L HN 0.433 nan 8.230 nan 0.000 0.416 5 Q N 3.165 122.989 119.800 0.040 0.000 2.368 5 Q HA 0.394 4.734 4.340 0.001 0.000 0.263 5 Q C -1.068 174.960 176.000 0.048 0.000 1.009 5 Q CA -0.214 55.617 55.803 0.047 0.000 0.818 5 Q CB 1.314 30.070 28.738 0.029 0.000 1.239 5 Q HN 0.498 nan 8.270 nan 0.000 0.464 6 Q N 1.307 121.154 119.800 0.078 0.000 2.221 6 Q HA 0.503 4.844 4.340 0.001 0.000 0.242 6 Q C -0.215 175.842 176.000 0.094 0.000 0.940 6 Q CA -0.631 55.234 55.803 0.104 0.000 0.896 6 Q CB 1.421 30.243 28.738 0.139 0.000 1.226 6 Q HN 0.862 nan 8.270 nan 0.000 0.463 7 S N -0.128 115.637 115.700 0.108 0.000 2.608 7 S HA 0.452 4.923 4.470 0.001 0.000 0.261 7 S C 0.466 175.113 174.600 0.078 0.000 1.314 7 S CA -0.594 57.658 58.200 0.087 0.000 0.992 7 S CB 0.746 64.002 63.200 0.093 0.000 0.935 7 S HN 0.698 nan 8.310 nan 0.000 0.564 8 G N -0.339 108.498 108.800 0.061 0.000 2.616 8 G HA2 0.529 4.490 3.960 0.001 0.000 0.268 8 G HA3 0.529 4.490 3.960 0.001 0.000 0.268 8 G C 0.198 175.128 174.900 0.050 0.000 1.213 8 G CA -0.585 44.546 45.100 0.053 0.000 0.926 8 G HN 1.204 nan 8.290 nan 0.000 0.523 9 A N -0.254 122.593 122.820 0.044 0.000 2.520 9 A HA 0.428 4.748 4.320 0.001 0.000 0.235 9 A C 0.327 177.933 177.584 0.036 0.000 1.065 9 A CA 0.283 52.346 52.037 0.043 0.000 0.764 9 A CB 0.173 19.195 19.000 0.037 0.000 1.002 9 A HN 0.549 nan 8.150 nan 0.000 0.502 10 E N 0.419 120.641 120.200 0.037 0.000 2.210 10 E HA 0.454 4.804 4.350 0.001 0.000 0.266 10 E C -1.638 174.978 176.600 0.028 0.000 0.883 10 E CA -0.694 55.722 56.400 0.026 0.000 0.761 10 E CB 2.050 31.759 29.700 0.015 0.000 1.156 10 E HN 0.467 nan 8.360 nan 0.000 0.412 11 L N 4.084 125.319 121.223 0.020 0.000 2.342 11 L HA 0.433 4.774 4.340 0.001 0.000 0.276 11 L C -1.004 175.873 176.870 0.013 0.000 0.997 11 L CA -0.717 54.135 54.840 0.020 0.000 0.838 11 L CB 1.347 43.417 42.059 0.018 0.000 1.224 11 L HN 0.368 nan 8.230 nan 0.000 0.416 12 V N 1.122 121.044 119.914 0.013 0.000 3.159 12 V HA 0.715 4.836 4.120 0.001 0.000 0.308 12 V C -0.562 175.536 176.094 0.007 0.000 1.190 12 V CA -0.865 61.438 62.300 0.005 0.000 1.037 12 V CB 1.912 33.734 31.823 -0.002 0.000 1.060 12 V HN 0.742 nan 8.190 nan 0.000 0.437 13 E N 1.599 121.800 120.200 0.002 0.000 2.283 13 E HA 0.487 4.838 4.350 0.001 0.000 0.267 13 E C -2.724 173.877 176.600 0.002 0.000 1.045 13 E CA -2.152 54.250 56.400 0.003 0.000 0.884 13 E CB 0.621 30.321 29.700 0.001 0.000 1.106 13 E HN 0.575 nan 8.360 nan 0.000 0.408 14 P HA -0.044 nan 4.420 nan 0.000 0.264 14 P C 0.651 177.949 177.300 -0.003 0.000 1.183 14 P CA 1.062 64.164 63.100 0.003 0.000 0.763 14 P CB 0.350 32.052 31.700 0.004 0.000 0.807 15 G N 1.076 109.873 108.800 -0.006 0.000 2.217 15 G HA2 -0.178 3.783 3.960 0.001 0.000 0.246 15 G HA3 -0.178 3.783 3.960 0.001 0.000 0.246 15 G C 0.520 175.410 174.900 -0.017 0.000 0.990 15 G CA 0.140 45.233 45.100 -0.012 0.000 0.627 15 G HN 0.854 nan 8.290 nan 0.000 0.522 16 A N -0.082 122.728 122.820 -0.016 0.000 2.251 16 A HA 0.877 5.197 4.320 0.001 0.000 0.278 16 A C 0.897 178.462 177.584 -0.033 0.000 1.206 16 A CA 1.040 53.064 52.037 -0.023 0.000 0.822 16 A CB 0.551 19.540 19.000 -0.019 0.000 1.187 16 A HN 1.993 nan 8.150 nan 0.000 0.504 17 S N -1.851 113.824 115.700 -0.041 0.000 2.634 17 S HA 0.784 5.255 4.470 0.001 0.000 0.296 17 S C -0.513 174.047 174.600 -0.066 0.000 1.104 17 S CA 0.027 58.191 58.200 -0.059 0.000 0.920 17 S CB 1.107 64.267 63.200 -0.066 0.000 1.111 17 S HN 2.069 nan 8.310 nan 0.000 0.493 18 V N -1.858 118.000 119.914 -0.093 0.000 3.007 18 V HA 0.798 4.919 4.120 0.001 0.000 0.311 18 V C -1.125 174.893 176.094 -0.128 0.000 1.120 18 V CA -0.945 61.297 62.300 -0.096 0.000 0.980 18 V CB 1.712 33.476 31.823 -0.098 0.000 1.033 18 V HN 1.130 nan 8.190 nan 0.000 0.429 19 K N 2.903 123.244 120.400 -0.098 0.000 2.535 19 K HA 0.688 5.008 4.320 0.001 0.000 0.253 19 K C -1.381 175.202 176.600 -0.029 0.000 0.953 19 K CA -0.661 55.571 56.287 -0.092 0.000 0.863 19 K CB 1.462 33.916 32.500 -0.078 0.000 1.111 19 K HN 0.852 nan 8.250 nan 0.000 0.431 20 L N 2.656 123.826 121.223 -0.089 0.000 2.343 20 L HA 0.474 4.815 4.340 0.001 0.000 0.275 20 L C 0.254 177.211 176.870 0.145 0.000 1.056 20 L CA -0.774 54.061 54.840 -0.008 0.000 0.804 20 L CB 1.653 43.646 42.059 -0.110 0.000 1.203 20 L HN 0.673 nan 8.230 nan 0.000 0.440 21 S N 0.398 116.216 115.700 0.197 0.000 2.566 21 S HA 0.590 5.061 4.470 0.001 0.000 0.298 21 S C -0.796 173.898 174.600 0.158 0.000 1.083 21 S CA -0.814 57.446 58.200 0.100 0.000 0.978 21 S CB 1.966 65.168 63.200 0.003 0.000 1.073 21 S HN 0.736 nan 8.310 nan 0.000 0.491 22 c N 2.994 121.614 118.600 0.033 0.000 2.547 22 c HA 0.675 5.246 4.570 0.001 0.000 0.327 22 c C -0.300 173.728 174.090 -0.104 0.000 1.076 22 c CA -0.097 56.227 56.329 -0.010 0.000 1.390 22 c CB -0.519 41.926 42.510 -0.109 0.000 1.918 22 c HN 0.941 nan 8.230 nan 0.000 0.438 23 T N 5.125 119.630 114.554 -0.082 0.000 2.744 23 T HA 0.628 4.979 4.350 0.001 0.000 0.291 23 T C 0.337 174.971 174.700 -0.111 0.000 0.957 23 T CA -0.010 62.025 62.100 -0.109 0.000 1.002 23 T CB 1.227 70.050 68.868 -0.076 0.000 0.919 23 T HN 1.009 nan 8.240 nan 0.000 0.468 24 A N 3.311 126.014 122.820 -0.195 0.000 2.304 24 A HA 0.795 5.116 4.320 0.001 0.000 0.301 24 A C 0.321 177.704 177.584 -0.335 0.000 1.132 24 A CA -0.687 51.166 52.037 -0.308 0.000 0.819 24 A CB 0.544 19.127 19.000 -0.695 0.000 1.094 24 A HN 0.889 nan 8.150 nan 0.000 0.492 25 S N -0.050 115.497 115.700 -0.254 0.000 2.588 25 S HA 0.751 5.221 4.470 0.001 0.000 0.275 25 S C 0.463 175.000 174.600 -0.105 0.000 1.130 25 S CA 0.034 58.115 58.200 -0.197 0.000 0.855 25 S CB 1.364 64.506 63.200 -0.097 0.000 1.116 25 S HN 2.584 nan 8.310 nan 0.000 0.472 26 G N 0.194 108.949 108.800 -0.074 0.000 2.195 26 G HA2 -0.088 3.873 3.960 0.001 0.000 0.246 26 G HA3 -0.088 3.873 3.960 0.001 0.000 0.246 26 G C -0.193 174.785 174.900 0.130 0.000 0.984 26 G CA 0.510 45.625 45.100 0.025 0.000 0.633 26 G HN 2.026 nan 8.290 nan 0.000 0.525 27 F N -1.512 118.381 119.950 -0.094 0.000 2.719 27 F HA 0.710 5.238 4.527 0.001 0.000 0.309 27 F C -1.070 174.692 175.800 -0.063 0.000 1.138 27 F CA -1.881 56.069 58.000 -0.083 0.000 0.943 27 F CB 0.620 39.560 39.000 -0.100 0.000 1.304 27 F HN -0.005 nan 8.300 nan 0.000 0.445 28 N N 2.534 121.234 118.700 -0.000 0.000 2.422 28 N HA 0.250 4.990 4.740 0.001 0.000 0.264 28 N C 1.062 176.569 175.510 -0.006 0.000 1.063 28 N CA -0.314 52.684 53.050 -0.088 0.000 0.959 28 N CB 1.222 39.701 38.487 -0.013 0.000 1.087 28 N HN 0.905 nan 8.380 nan 0.000 0.483 29 I N 1.171 121.655 120.570 -0.143 0.000 2.756 29 I HA -0.096 4.074 4.170 0.001 0.000 0.262 29 I C 1.328 177.493 176.117 0.079 0.000 1.225 29 I CA 0.924 62.247 61.300 0.039 0.000 1.472 29 I CB -0.011 37.967 38.000 -0.036 0.000 1.094 29 I HN 0.295 nan 8.210 nan 0.000 0.454 30 K N 1.019 121.438 120.400 0.032 0.000 2.442 30 K HA -0.086 4.235 4.320 0.001 0.000 0.198 30 K C 0.596 177.210 176.600 0.024 0.000 1.042 30 K CA 0.937 57.234 56.287 0.018 0.000 0.958 30 K CB -0.139 32.363 32.500 0.004 0.000 0.766 30 K HN 0.441 nan 8.250 nan 0.000 0.474 31 D N 0.925 121.376 120.400 0.085 0.000 2.328 31 D HA -0.014 4.627 4.640 0.001 0.000 0.221 31 D C 0.424 176.769 176.300 0.075 0.000 1.072 31 D CA 0.512 54.576 54.000 0.107 0.000 0.850 31 D CB 0.500 41.404 40.800 0.174 0.000 0.922 31 D HN 0.261 nan 8.370 nan 0.000 0.516 32 T N -2.949 111.633 114.554 0.046 0.000 2.883 32 T HA 0.466 4.816 4.350 0.001 0.000 0.296 32 T C -0.591 174.071 174.700 -0.064 0.000 1.117 32 T CA -0.860 61.261 62.100 0.035 0.000 1.006 32 T CB 1.388 70.340 68.868 0.140 0.000 1.191 32 T HN -0.205 nan 8.240 nan 0.000 0.508 33 Y N 1.113 121.534 120.300 0.202 0.000 2.313 33 Y HA 0.526 5.076 4.550 0.001 0.000 0.332 33 Y C 0.699 176.683 175.900 0.140 0.000 1.071 33 Y CA -1.236 56.946 58.100 0.137 0.000 1.169 33 Y CB 1.145 39.688 38.460 0.138 0.000 1.192 33 Y HN 0.351 nan 8.280 nan 0.000 0.487 34 M N 4.649 124.356 119.600 0.177 0.000 2.061 34 M HA 0.233 4.714 4.480 0.001 0.000 0.346 34 M C -0.520 175.767 176.300 -0.021 0.000 1.112 34 M CA -0.209 55.146 55.300 0.092 0.000 1.021 34 M CB 0.206 32.840 32.600 0.057 0.000 1.530 34 M HN 0.675 nan 8.290 nan 0.000 0.437 35 H N 1.400 120.447 119.070 -0.039 0.000 2.482 35 H HA 0.354 4.910 4.556 0.001 0.000 0.344 35 H C -1.182 174.006 175.328 -0.234 0.000 1.151 35 H CA -0.027 56.008 56.048 -0.022 0.000 1.300 35 H CB 1.439 31.270 29.762 0.114 0.000 1.494 35 H HN 0.622 nan 8.280 nan 0.000 0.542 36 W N 1.024 122.321 121.300 -0.006 0.000 2.736 36 W HA 0.444 5.105 4.660 0.001 0.000 0.335 36 W C -0.930 175.587 176.519 -0.004 0.000 1.059 36 W CA -0.485 56.865 57.345 0.008 0.000 1.226 36 W CB 1.654 31.081 29.460 -0.056 0.000 1.416 36 W HN 0.157 nan 8.180 nan 0.000 0.505 37 V N 3.096 123.253 119.914 0.405 0.000 2.656 37 V HA 0.422 4.543 4.120 0.001 0.000 0.307 37 V C -0.397 175.897 176.094 0.334 0.000 1.051 37 V CA -1.480 61.041 62.300 0.369 0.000 0.893 37 V CB 1.721 33.859 31.823 0.525 0.000 0.999 37 V HN 0.434 nan 8.190 nan 0.000 0.426 38 K N 3.419 123.911 120.400 0.153 0.000 2.156 38 K HA 0.655 4.976 4.320 0.001 0.000 0.254 38 K C -0.838 175.758 176.600 -0.006 0.000 0.950 38 K CA -0.597 55.634 56.287 -0.093 0.000 0.849 38 K CB 1.642 34.081 32.500 -0.101 0.000 1.100 38 K HN 0.752 nan 8.250 nan 0.000 0.434 39 Q N 4.116 123.841 119.800 -0.125 0.000 2.444 39 Q HA 0.221 4.562 4.340 0.001 0.000 0.251 39 Q C -1.152 174.811 176.000 -0.062 0.000 0.939 39 Q CA -0.650 55.152 55.803 -0.001 0.000 0.740 39 Q CB 1.116 29.931 28.738 0.130 0.000 1.308 39 Q HN 0.585 nan 8.270 nan 0.000 0.461 40 R N 2.757 123.244 120.500 -0.023 0.000 2.738 40 R HA 0.220 4.561 4.340 0.001 0.000 0.268 40 R C -2.258 174.043 176.300 0.002 0.000 1.062 40 R CA -1.491 54.601 56.100 -0.014 0.000 1.158 40 R CB -0.156 30.156 30.300 0.019 0.000 1.046 40 R HN 0.410 nan 8.270 nan 0.000 0.493 41 P HA -0.086 nan 4.420 nan 0.000 0.261 41 P C -0.647 176.661 177.300 0.015 0.000 1.183 41 P CA 0.737 63.843 63.100 0.011 0.000 0.761 41 P CB 0.268 31.976 31.700 0.013 0.000 0.785 42 E N -0.679 119.530 120.200 0.015 0.000 2.883 42 E HA -0.287 4.064 4.350 0.001 0.000 0.271 42 E C 0.110 176.719 176.600 0.015 0.000 1.049 42 E CA 0.784 57.192 56.400 0.013 0.000 0.817 42 E CB -1.031 28.676 29.700 0.011 0.000 1.407 42 E HN 0.632 nan 8.360 nan 0.000 0.434 43 Q N -0.791 119.021 119.800 0.020 0.000 2.852 43 Q HA 0.635 4.975 4.340 0.001 0.000 0.262 43 Q C 0.689 176.706 176.000 0.029 0.000 1.051 43 Q CA -0.322 55.496 55.803 0.025 0.000 0.894 43 Q CB 1.323 30.080 28.738 0.031 0.000 1.381 43 Q HN 0.104 nan 8.270 nan 0.000 0.501 44 G N -0.072 108.751 108.800 0.038 0.000 2.525 44 G HA2 0.518 4.479 3.960 0.001 0.000 0.287 44 G HA3 0.518 4.479 3.960 0.001 0.000 0.287 44 G C -0.709 174.231 174.900 0.067 0.000 1.350 44 G CA -0.687 44.438 45.100 0.041 0.000 1.039 44 G HN 0.320 nan 8.290 nan 0.000 0.513 45 L N 0.121 121.390 121.223 0.077 0.000 2.312 45 L HA 0.425 4.766 4.340 0.001 0.000 0.281 45 L C -0.222 176.753 176.870 0.174 0.000 1.070 45 L CA -0.275 54.641 54.840 0.127 0.000 0.805 45 L CB 1.344 43.471 42.059 0.113 0.000 1.174 45 L HN 0.506 nan 8.230 nan 0.000 0.434 46 E N 2.014 122.347 120.200 0.222 0.000 2.224 46 E HA 0.174 4.525 4.350 0.001 0.000 0.265 46 E C -1.565 175.237 176.600 0.336 0.000 0.878 46 E CA -0.744 55.825 56.400 0.283 0.000 0.759 46 E CB 2.068 31.960 29.700 0.319 0.000 1.164 46 E HN 0.385 nan 8.360 nan 0.000 0.414 47 W N 4.511 125.915 121.300 0.173 0.000 2.266 47 W HA 0.228 4.888 4.660 0.001 0.000 0.317 47 W C 0.035 176.627 176.519 0.121 0.000 1.310 47 W CA -0.048 57.386 57.345 0.148 0.000 1.207 47 W CB 0.411 29.946 29.460 0.126 0.000 1.199 47 W HN 0.662 nan 8.180 nan 0.000 0.544 48 I N 4.177 124.449 120.570 -0.497 0.000 2.556 48 I HA 0.336 4.507 4.170 0.001 0.000 0.251 48 I C 1.426 177.018 176.117 -0.873 0.000 1.105 48 I CA 0.941 61.813 61.300 -0.713 0.000 1.436 48 I CB -0.367 37.203 38.000 -0.716 0.000 1.139 48 I HN 0.567 nan 8.210 nan 0.000 0.438 49 G N 0.772 108.739 108.800 -1.390 0.000 2.323 49 G HA2 0.371 4.332 3.960 0.001 0.000 0.291 49 G HA3 0.371 4.332 3.960 0.001 0.000 0.291 49 G C -1.692 172.717 174.900 -0.818 0.000 1.278 49 G CA -0.678 43.561 45.100 -1.436 0.000 0.860 49 G HN 0.156 nan 8.290 nan 0.000 0.504 50 R N -0.662 119.525 120.500 -0.521 0.000 2.734 50 R HA 0.796 5.137 4.340 0.001 0.000 0.271 50 R C -1.450 174.723 176.300 -0.213 0.000 1.021 50 R CA -0.605 55.289 56.100 -0.344 0.000 0.893 50 R CB 1.272 31.165 30.300 -0.678 0.000 1.244 50 R HN 0.991 nan 8.270 nan 0.000 0.464 51 I N 0.136 120.680 120.570 -0.044 0.000 4.630 51 I HA 0.611 4.782 4.170 0.001 0.000 0.188 51 I C -2.069 174.150 176.117 0.170 0.000 0.920 51 I CA -1.766 59.562 61.300 0.046 0.000 1.706 51 I CB 2.498 40.547 38.000 0.082 0.000 1.234 51 I HN 0.550 nan 8.210 nan 0.000 0.390 52 P HA 0.338 nan 4.420 nan 0.000 0.507 52 P C -0.059 177.258 177.300 0.028 0.000 1.183 52 P CA 0.270 63.399 63.100 0.048 0.000 2.191 52 P CB 1.066 32.793 31.700 0.044 0.000 1.307 53 A N 1.366 124.190 122.820 0.008 0.000 2.066 53 A HA -0.102 4.218 4.320 0.001 0.000 0.218 53 A C 1.394 178.990 177.584 0.020 0.000 1.157 53 A CA 2.034 54.075 52.037 0.007 0.000 0.670 53 A CB -0.944 18.051 19.000 -0.009 0.000 0.804 53 A HN 0.320 nan 8.150 nan 0.000 0.453 54 N N -4.061 114.659 118.700 0.033 0.000 2.082 54 N HA 0.278 5.018 4.740 0.001 0.000 0.228 54 N C 0.804 176.344 175.510 0.049 0.000 1.341 54 N CA 0.922 53.995 53.050 0.039 0.000 0.873 54 N CB -0.097 38.415 38.487 0.041 0.000 1.137 54 N HN 0.639 nan 8.380 nan 0.000 0.505 55 G N 0.158 108.992 108.800 0.057 0.000 2.179 55 G HA2 -0.304 3.657 3.960 0.001 0.000 0.260 55 G HA3 -0.304 3.657 3.960 0.001 0.000 0.260 55 G C -0.658 174.283 174.900 0.069 0.000 0.977 55 G CA 0.011 45.150 45.100 0.065 0.000 0.641 55 G HN 0.416 nan 8.290 nan 0.000 0.533 56 N N 1.328 120.072 118.700 0.073 0.000 2.442 56 N HA 0.519 5.260 4.740 0.001 0.000 0.265 56 N C 0.038 175.574 175.510 0.043 0.000 1.138 56 N CA 0.430 53.521 53.050 0.069 0.000 0.956 56 N CB 1.374 39.911 38.487 0.084 0.000 1.067 56 N HN 0.291 nan 8.380 nan 0.000 0.474 57 S N 1.586 117.279 115.700 -0.012 0.000 2.681 57 S HA 0.518 4.989 4.470 0.001 0.000 0.299 57 S C -0.028 174.417 174.600 -0.257 0.000 1.113 57 S CA -0.811 57.272 58.200 -0.195 0.000 1.013 57 S CB 1.803 64.786 63.200 -0.361 0.000 1.076 57 S HN 0.332 nan 8.310 nan 0.000 0.534 58 K N 0.973 121.122 120.400 -0.418 0.000 2.378 58 K HA 0.532 4.853 4.320 0.001 0.000 0.252 58 K C -1.859 174.405 176.600 -0.561 0.000 0.931 58 K CA -0.505 55.614 56.287 -0.280 0.000 0.794 58 K CB 1.641 34.124 32.500 -0.028 0.000 1.181 58 K HN 0.545 nan 8.250 nan 0.000 0.425 59 Y N 0.589 120.889 120.300 0.001 0.000 2.373 59 Y HA 0.211 4.761 4.550 0.001 0.000 0.336 59 Y C 0.128 176.075 175.900 0.079 0.000 0.979 59 Y CA -1.314 56.766 58.100 -0.034 0.000 1.080 59 Y CB 1.460 39.925 38.460 0.008 0.000 1.190 59 Y HN 0.251 nan 8.280 nan 0.000 0.446 60 V N 1.535 121.600 119.914 0.252 0.000 2.843 60 V HA 0.111 4.232 4.120 0.001 0.000 0.305 60 V C -2.033 174.222 176.094 0.268 0.000 1.065 60 V CA -1.389 61.111 62.300 0.334 0.000 1.116 60 V CB 0.763 32.831 31.823 0.410 0.000 0.968 60 V HN 0.595 nan 8.190 nan 0.000 0.487 61 P HA -0.210 nan 4.420 nan 0.000 0.216 61 P C 1.477 178.807 177.300 0.050 0.000 1.154 61 P CA 2.256 65.421 63.100 0.109 0.000 0.865 61 P CB -0.047 31.700 31.700 0.078 0.000 0.789 62 K N -2.098 118.303 120.400 0.000 0.000 2.439 62 K HA -0.023 4.298 4.320 0.001 0.000 0.197 62 K C 1.081 177.503 176.600 -0.297 0.000 1.041 62 K CA 1.165 57.350 56.287 -0.171 0.000 0.970 62 K CB -0.739 31.595 32.500 -0.278 0.000 0.773 62 K HN 0.113 nan 8.250 nan 0.000 0.479 63 F N 1.982 121.959 119.950 0.045 0.000 2.727 63 F HA 0.199 4.726 4.527 0.001 0.000 0.302 63 F C 0.352 176.117 175.800 -0.058 0.000 1.097 63 F CA -0.418 57.592 58.000 0.016 0.000 1.330 63 F CB 0.146 39.176 39.000 0.050 0.000 1.084 63 F HN -0.061 nan 8.300 nan 0.000 0.578 64 Q N -0.020 119.815 119.800 0.060 0.000 2.311 64 Q HA 0.350 4.691 4.340 0.001 0.000 0.272 64 Q C 1.361 177.303 176.000 -0.097 0.000 1.012 64 Q CA 0.981 56.740 55.803 -0.073 0.000 0.891 64 Q CB 0.643 29.368 28.738 -0.022 0.000 1.201 64 Q HN 0.498 nan 8.270 nan 0.000 0.391 65 G N 2.353 111.049 108.800 -0.173 0.000 2.284 65 G HA2 -0.359 3.602 3.960 0.001 0.000 0.247 65 G HA3 -0.359 3.602 3.960 0.001 0.000 0.247 65 G C 0.988 175.827 174.900 -0.102 0.000 1.012 65 G CA 0.736 45.760 45.100 -0.126 0.000 0.618 65 G HN 0.572 nan 8.290 nan 0.000 0.521 66 K N 1.197 121.558 120.400 -0.065 0.000 2.141 66 K HA 0.675 4.996 4.320 0.001 0.000 0.202 66 K C 1.300 177.875 176.600 -0.043 0.000 1.045 66 K CA 1.614 57.893 56.287 -0.014 0.000 0.971 66 K CB -0.180 32.369 32.500 0.082 0.000 0.795 66 K HN 1.098 nan 8.250 nan 0.000 0.459 67 A N 0.480 123.271 122.820 -0.050 0.000 2.305 67 A HA 0.604 4.924 4.320 0.001 0.000 0.322 67 A C -0.987 176.464 177.584 -0.222 0.000 1.187 67 A CA -0.508 51.464 52.037 -0.109 0.000 0.825 67 A CB 1.000 19.985 19.000 -0.025 0.000 1.164 67 A HN 0.250 nan 8.150 nan 0.000 0.498 68 T N 2.898 117.364 114.554 -0.147 0.000 2.840 68 T HA 0.535 4.886 4.350 0.001 0.000 0.287 68 T C -0.461 174.256 174.700 0.028 0.000 0.991 68 T CA 0.032 62.096 62.100 -0.060 0.000 0.964 68 T CB 0.620 69.431 68.868 -0.094 0.000 0.954 68 T HN 0.457 nan 8.240 nan 0.000 0.438 69 I N 3.646 124.350 120.570 0.223 0.000 2.377 69 I HA 0.539 4.709 4.170 0.001 0.000 0.293 69 I C 0.687 176.887 176.117 0.138 0.000 0.987 69 I CA -0.494 60.862 61.300 0.094 0.000 1.185 69 I CB 1.785 39.827 38.000 0.070 0.000 1.341 69 I HN 0.715 nan 8.210 nan 0.000 0.455 70 T N 2.334 116.987 114.554 0.166 0.000 2.864 70 T HA 0.934 5.285 4.350 0.001 0.000 0.289 70 T C -0.750 174.123 174.700 0.289 0.000 1.082 70 T CA -0.960 61.251 62.100 0.186 0.000 1.009 70 T CB 2.197 71.137 68.868 0.120 0.000 1.234 70 T HN 0.699 nan 8.240 nan 0.000 0.526 71 A N 0.382 123.348 122.820 0.244 0.000 2.572 71 A HA 0.736 5.057 4.320 0.001 0.000 0.295 71 A C -1.811 175.907 177.584 0.223 0.000 1.072 71 A CA -0.690 51.489 52.037 0.236 0.000 0.691 71 A CB 1.935 21.020 19.000 0.140 0.000 1.291 71 A HN 0.886 nan 8.150 nan 0.000 0.404 72 D N 1.131 121.665 120.400 0.223 0.000 2.440 72 D HA 0.360 5.001 4.640 0.001 0.000 0.252 72 D C 1.174 177.521 176.300 0.079 0.000 1.180 72 D CA 0.372 54.471 54.000 0.167 0.000 0.894 72 D CB 1.332 42.278 40.800 0.243 0.000 1.111 72 D HN 0.503 nan 8.370 nan 0.000 0.544 73 T N 0.074 114.657 114.554 0.048 0.000 2.951 73 T HA -0.153 4.197 4.350 0.001 0.000 0.268 73 T C 1.841 176.541 174.700 -0.001 0.000 1.073 73 T CA 1.290 63.397 62.100 0.011 0.000 1.134 73 T CB -0.268 68.605 68.868 0.008 0.000 0.884 73 T HN 0.283 nan 8.240 nan 0.000 0.479 74 S N 2.351 118.060 115.700 0.015 0.000 2.419 74 S HA -0.091 4.380 4.470 0.001 0.000 0.233 74 S C 1.984 176.583 174.600 -0.001 0.000 1.016 74 S CA 1.072 59.275 58.200 0.005 0.000 0.974 74 S CB -0.775 62.432 63.200 0.013 0.000 0.786 74 S HN 0.743 nan 8.310 nan 0.000 0.492 75 S N 0.141 115.847 115.700 0.009 0.000 2.593 75 S HA 0.320 4.791 4.470 0.001 0.000 0.236 75 S C 0.358 174.928 174.600 -0.049 0.000 0.991 75 S CA -0.144 58.053 58.200 -0.005 0.000 0.963 75 S CB -0.624 62.595 63.200 0.032 0.000 0.865 75 S HN 0.405 nan 8.310 nan 0.000 0.488 76 N N 1.228 119.888 118.700 -0.066 0.000 2.716 76 N HA -0.137 4.603 4.740 0.001 0.000 0.250 76 N C -1.157 174.266 175.510 -0.145 0.000 1.033 76 N CA 1.214 54.187 53.050 -0.129 0.000 0.727 76 N CB -1.559 36.813 38.487 -0.191 0.000 0.950 76 N HN 0.604 nan 8.380 nan 0.000 0.541 77 T N -0.417 114.069 114.554 -0.113 0.000 2.886 77 T HA 0.800 5.151 4.350 0.001 0.000 0.292 77 T C -0.255 174.306 174.700 -0.232 0.000 1.012 77 T CA -0.021 61.951 62.100 -0.214 0.000 0.982 77 T CB 1.833 70.526 68.868 -0.293 0.000 1.018 77 T HN 0.351 nan 8.240 nan 0.000 0.451 78 A N 2.532 125.222 122.820 -0.217 0.000 2.320 78 A HA 0.899 5.220 4.320 0.001 0.000 0.334 78 A C -1.646 175.905 177.584 -0.056 0.000 1.147 78 A CA -0.615 51.413 52.037 -0.015 0.000 0.820 78 A CB 0.766 19.867 19.000 0.168 0.000 1.218 78 A HN 0.800 nan 8.150 nan 0.000 0.482 79 Y N -0.331 120.155 120.300 0.310 0.000 2.545 79 Y HA 0.613 5.164 4.550 0.001 0.000 0.348 79 Y C -0.549 175.206 175.900 -0.241 0.000 1.002 79 Y CA -0.839 57.333 58.100 0.119 0.000 1.039 79 Y CB 2.240 40.704 38.460 0.007 0.000 1.271 79 Y HN 0.592 nan 8.280 nan 0.000 0.467 80 L N 2.979 123.859 121.223 -0.572 0.000 2.372 80 L HA 0.503 4.843 4.340 0.001 0.000 0.274 80 L C -0.792 175.777 176.870 -0.502 0.000 0.988 80 L CA -0.375 53.920 54.840 -0.909 0.000 0.833 80 L CB 1.527 42.458 42.059 -1.880 0.000 1.236 80 L HN 0.754 nan 8.230 nan 0.000 0.410 81 Q N 4.314 123.918 119.800 -0.327 0.000 2.215 81 Q HA 0.833 5.173 4.340 0.001 0.000 0.256 81 Q C -1.811 174.039 176.000 -0.250 0.000 0.972 81 Q CA -0.737 54.920 55.803 -0.243 0.000 0.889 81 Q CB 1.550 30.189 28.738 -0.163 0.000 1.281 81 Q HN 0.802 nan 8.270 nan 0.000 0.456 82 L N 1.216 122.431 121.223 -0.013 0.000 2.591 82 L HA 0.426 4.766 4.340 0.001 0.000 0.257 82 L C -0.763 176.113 176.870 0.010 0.000 0.935 82 L CA -0.608 54.233 54.840 0.001 0.000 0.873 82 L CB 2.545 44.603 42.059 -0.002 0.000 1.397 82 L HN 0.925 nan 8.230 nan 0.000 0.414 83 T N -3.140 111.429 114.554 0.024 0.000 2.831 83 T HA 0.376 4.726 4.350 0.001 0.000 0.287 83 T C 0.686 175.409 174.700 0.038 0.000 1.070 83 T CA -0.202 61.912 62.100 0.024 0.000 1.010 83 T CB 1.654 70.533 68.868 0.018 0.000 1.264 83 T HN 0.414 nan 8.240 nan 0.000 0.532 84 S N 0.446 116.165 115.700 0.032 0.000 2.474 84 S HA -0.047 4.423 4.470 0.001 0.000 0.235 84 S C 1.573 176.203 174.600 0.049 0.000 0.997 84 S CA 0.532 58.755 58.200 0.038 0.000 0.949 84 S CB -0.352 62.864 63.200 0.028 0.000 0.766 84 S HN 0.726 nan 8.310 nan 0.000 0.517 85 E N 1.656 121.885 120.200 0.048 0.000 2.418 85 E HA -0.061 4.290 4.350 0.001 0.000 0.197 85 E C 0.567 177.229 176.600 0.102 0.000 1.026 85 E CA 0.581 57.016 56.400 0.058 0.000 0.862 85 E CB -0.232 29.491 29.700 0.037 0.000 0.799 85 E HN 0.542 nan 8.360 nan 0.000 0.518 86 D N 0.787 121.259 120.400 0.120 0.000 2.350 86 D HA -0.008 4.632 4.640 0.001 0.000 0.213 86 D C 0.083 176.516 176.300 0.222 0.000 1.031 86 D CA 0.286 54.409 54.000 0.205 0.000 0.861 86 D CB 0.177 41.074 40.800 0.161 0.000 0.926 86 D HN -0.040 nan 8.370 nan 0.000 0.520 87 T N 1.658 116.291 114.554 0.132 0.000 2.829 87 T HA 0.396 4.747 4.350 0.001 0.000 0.293 87 T C 0.211 174.956 174.700 0.075 0.000 0.970 87 T CA 0.131 62.297 62.100 0.109 0.000 1.168 87 T CB 0.644 69.552 68.868 0.066 0.000 0.911 87 T HN 0.153 nan 8.240 nan 0.000 0.535 88 A N 3.335 126.192 122.820 0.062 0.000 2.490 88 A HA 0.612 4.933 4.320 0.001 0.000 0.292 88 A C -1.243 176.249 177.584 -0.154 0.000 1.047 88 A CA -0.778 51.186 52.037 -0.122 0.000 0.632 88 A CB 0.819 19.590 19.000 -0.382 0.000 1.323 88 A HN 0.546 nan 8.150 nan 0.000 0.448 89 V N 0.884 120.642 119.914 -0.260 0.000 2.439 89 V HA 0.518 4.638 4.120 0.001 0.000 0.282 89 V C -1.193 174.611 176.094 -0.483 0.000 1.039 89 V CA -0.094 62.043 62.300 -0.272 0.000 0.913 89 V CB 0.873 32.534 31.823 -0.270 0.000 0.983 89 V HN 0.666 nan 8.190 nan 0.000 0.460 90 Y N 3.930 124.135 120.300 -0.159 0.000 2.352 90 Y HA 0.635 5.186 4.550 0.001 0.000 0.339 90 Y C -0.471 175.430 175.900 0.001 0.000 0.992 90 Y CA -0.623 57.496 58.100 0.032 0.000 1.100 90 Y CB 1.499 40.051 38.460 0.153 0.000 1.192 90 Y HN 0.516 nan 8.280 nan 0.000 0.458 91 Y N 1.682 122.257 120.300 0.458 0.000 2.429 91 Y HA 0.562 5.113 4.550 0.001 0.000 0.342 91 Y C 0.150 176.062 175.900 0.020 0.000 1.004 91 Y CA -1.436 56.855 58.100 0.319 0.000 1.075 91 Y CB 1.416 40.159 38.460 0.471 0.000 1.214 91 Y HN 0.742 nan 8.280 nan 0.000 0.455 92 c N 0.725 119.221 118.600 -0.173 0.000 2.397 92 c HA 1.022 5.593 4.570 0.001 0.000 0.343 92 c C -0.200 173.668 174.090 -0.370 0.000 1.188 92 c CA -0.831 55.081 56.329 -0.695 0.000 1.992 92 c CB 0.391 42.197 42.510 -1.173 0.000 2.358 92 c HN 1.047 nan 8.230 nan 0.000 0.518 93 A N 3.390 125.950 122.820 -0.433 0.000 2.513 93 A HA 0.868 5.189 4.320 0.001 0.000 0.296 93 A C -3.164 174.304 177.584 -0.193 0.000 1.052 93 A CA -0.905 50.850 52.037 -0.470 0.000 0.714 93 A CB 1.212 19.576 19.000 -1.062 0.000 1.279 93 A HN 0.774 nan 8.150 nan 0.000 0.397 94 P HA 0.561 nan 4.420 nan 0.000 0.281 94 P C -1.084 176.270 177.300 0.091 0.000 1.249 94 P CA -0.163 62.955 63.100 0.030 0.000 0.810 94 P CB 0.823 32.425 31.700 -0.165 0.000 1.008 95 F N 1.380 121.387 119.950 0.095 0.000 2.562 95 F HA 0.666 5.194 4.527 0.001 0.000 0.319 95 F C -0.515 175.367 175.800 0.137 0.000 1.154 95 F CA 0.196 58.241 58.000 0.076 0.000 0.931 95 F CB 1.788 40.834 39.000 0.077 0.000 1.198 95 F HN 0.597 nan 8.300 nan 0.000 0.444 96 G N 4.031 112.632 108.800 -0.332 0.000 2.519 96 G HA2 0.113 4.074 3.960 0.001 0.000 0.292 96 G HA3 0.113 4.074 3.960 0.001 0.000 0.292 96 G C -0.989 173.776 174.900 -0.224 0.000 1.507 96 G CA -0.660 44.366 45.100 -0.125 0.000 0.806 96 G HN 0.656 nan 8.290 nan 0.000 0.523 97 Y N 0.565 120.715 120.300 -0.250 0.000 2.102 97 Y HA -0.217 4.334 4.550 0.001 0.000 0.280 97 Y C 2.116 177.736 175.900 -0.467 0.000 1.178 97 Y CA 2.460 60.323 58.100 -0.396 0.000 1.146 97 Y CB -0.000 38.166 38.460 -0.488 0.000 0.968 97 Y HN 0.523 nan 8.280 nan 0.000 0.504 98 Y N -1.915 118.373 120.300 -0.021 0.000 2.466 98 Y HA 0.104 4.654 4.550 0.000 0.000 0.272 98 Y C 1.570 177.379 175.900 -0.152 0.000 1.169 98 Y CA 0.324 58.375 58.100 -0.081 0.000 1.285 98 Y CB 0.239 38.720 38.460 0.035 0.000 1.078 98 Y HN -0.010 nan 8.280 nan 0.000 0.523 99 V N -2.986 116.853 119.914 -0.124 0.000 3.029 99 V HA 0.173 4.294 4.120 0.001 0.000 0.230 99 V C 0.763 176.738 176.094 -0.197 0.000 1.254 99 V CA 0.746 62.905 62.300 -0.236 0.000 1.276 99 V CB 0.753 32.287 31.823 -0.482 0.000 1.080 99 V HN 0.097 nan 8.190 nan 0.000 0.495 100 S N -2.435 113.103 115.700 -0.269 0.000 3.121 100 S HA 0.686 5.157 4.470 0.001 0.000 0.324 100 S C 0.103 174.362 174.600 -0.568 0.000 1.192 100 S CA 0.747 58.787 58.200 -0.268 0.000 0.937 100 S CB 1.343 64.450 63.200 -0.156 0.000 1.336 100 S HN 1.609 nan 8.310 nan 0.000 0.664 101 A N -1.013 121.658 122.820 -0.247 0.000 3.628 101 A HA 0.026 4.346 4.320 0.001 0.000 0.209 101 A C -0.810 176.338 177.584 -0.726 0.000 0.935 101 A CA 0.517 52.251 52.037 -0.504 0.000 1.962 101 A CB -2.127 16.382 19.000 -0.818 0.000 0.708 101 A HN 1.029 nan 8.150 nan 0.000 0.690 102 Y N -1.368 118.910 120.300 -0.036 0.000 2.391 102 Y HA 0.612 5.163 4.550 0.001 0.000 0.341 102 Y C -0.252 175.589 175.900 -0.099 0.000 0.965 102 Y CA -0.846 57.259 58.100 0.008 0.000 1.067 102 Y CB 1.089 39.499 38.460 -0.083 0.000 1.199 102 Y HN 0.322 nan 8.280 nan 0.000 0.450 103 W N 0.827 122.185 121.300 0.097 0.000 2.844 103 W HA 0.692 5.353 4.660 0.001 0.000 0.340 103 W C 0.356 176.935 176.519 0.100 0.000 1.093 103 W CA -1.290 56.088 57.345 0.055 0.000 1.212 103 W CB 1.656 31.090 29.460 -0.043 0.000 1.422 103 W HN 0.746 nan 8.180 nan 0.000 0.515 104 G N 1.479 110.466 108.800 0.311 0.000 2.667 104 G HA2 0.163 4.123 3.960 0.001 0.000 0.250 104 G HA3 0.163 4.123 3.960 0.001 0.000 0.250 104 G C 0.726 175.851 174.900 0.376 0.000 1.212 104 G CA -0.351 44.906 45.100 0.261 0.000 0.874 104 G HN 0.576 nan 8.290 nan 0.000 0.561 105 Q N 0.090 120.051 119.800 0.268 0.000 2.472 105 Q HA 0.227 4.567 4.340 0.001 0.000 0.208 105 Q C 0.823 177.002 176.000 0.298 0.000 0.958 105 Q CA 0.914 56.876 55.803 0.266 0.000 0.932 105 Q CB -0.226 28.609 28.738 0.161 0.000 1.007 105 Q HN 1.796 nan 8.270 nan 0.000 0.508 106 G N 0.293 109.222 108.800 0.216 0.000 2.719 106 G HA2 -0.139 3.821 3.960 0.001 0.000 0.686 106 G HA3 -0.139 3.821 3.960 0.001 0.000 0.686 106 G C -0.918 173.958 174.900 -0.040 0.000 1.201 106 G CA -0.268 44.719 45.100 -0.188 0.000 0.768 106 G HN 0.177 nan 8.290 nan 0.000 0.629 107 T N 1.966 116.507 114.554 -0.021 0.000 2.847 107 T HA 0.607 4.957 4.350 0.001 0.000 0.291 107 T C 0.365 175.115 174.700 0.083 0.000 0.998 107 T CA -0.171 61.974 62.100 0.075 0.000 0.967 107 T CB 1.417 70.375 68.868 0.150 0.000 0.954 107 T HN 0.809 nan 8.240 nan 0.000 0.441 108 S N 2.576 118.308 115.700 0.054 0.000 2.505 108 S HA 0.384 4.855 4.470 0.001 0.000 0.276 108 S C 0.171 174.832 174.600 0.103 0.000 1.274 108 S CA -0.605 57.632 58.200 0.063 0.000 1.053 108 S CB 0.422 63.643 63.200 0.035 0.000 0.919 108 S HN 0.498 nan 8.310 nan 0.000 0.490 109 V N 4.327 124.336 119.914 0.159 0.000 2.417 109 V HA 0.450 4.570 4.120 0.001 0.000 0.291 109 V C 0.030 176.190 176.094 0.110 0.000 1.024 109 V CA -0.578 61.804 62.300 0.138 0.000 0.861 109 V CB 1.880 33.811 31.823 0.180 0.000 0.985 109 V HN 0.863 nan 8.190 nan 0.000 0.436 110 T N 4.298 118.893 114.554 0.069 0.000 2.809 110 T HA 0.495 4.845 4.350 0.001 0.000 0.284 110 T C -0.395 174.331 174.700 0.043 0.000 0.992 110 T CA -0.404 61.728 62.100 0.054 0.000 0.957 110 T CB 1.587 70.478 68.868 0.040 0.000 0.942 110 T HN 0.312 nan 8.240 nan 0.000 0.439 111 V N 3.576 123.518 119.914 0.045 0.000 2.318 111 V HA 0.714 4.835 4.120 0.001 0.000 0.271 111 V C 0.113 176.223 176.094 0.027 0.000 1.030 111 V CA -0.444 61.876 62.300 0.034 0.000 0.844 111 V CB 0.798 32.645 31.823 0.040 0.000 1.015 111 V HN 0.949 nan 8.190 nan 0.000 0.460 112 S N 3.987 119.699 115.700 0.020 0.000 2.533 112 S HA 0.703 5.174 4.470 0.001 0.000 0.271 112 S C -0.265 174.342 174.600 0.012 0.000 1.143 112 S CA -0.155 58.054 58.200 0.016 0.000 0.891 112 S CB 2.150 65.360 63.200 0.017 0.000 1.105 112 S HN 0.883 nan 8.310 nan 0.000 0.468 113 S N 0.000 115.706 115.700 0.010 0.000 2.498 113 S HA 0.000 4.471 4.470 0.001 0.000 0.327 113 S CA 0.000 58.204 58.200 0.007 0.000 1.107 113 S CB 0.000 63.203 63.200 0.005 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517