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 1l5b_1_A DATA FIRST_RESID 1 DATA SEQUENCE LGKFSQTcYN SAIQGSVLTS TcERTNGGYN TSSIDLNSVI ENVDGSLKWQ DATA SEQUENCE PSNFIETcRN TQLAGSSELA AEcKTRAQQF VSTKINLDDH IANIDGTLKY DATA SEQUENCE E 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.847 176.870 -0.039 0.000 1.165 1 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 1 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 2 G N 1.090 109.871 108.800 -0.032 0.000 2.609 2 G HA2 -0.392 3.568 3.960 0.000 0.000 0.288 2 G HA3 -0.392 3.568 3.960 0.000 0.000 0.288 2 G C 0.500 175.444 174.900 0.073 0.000 1.211 2 G CA 0.374 45.480 45.100 0.011 0.000 0.963 2 G HN 0.336 nan 8.290 nan 0.000 0.541 3 K N -0.292 120.148 120.400 0.067 0.000 3.020 3 K HA -0.314 4.006 4.320 0.000 0.000 0.266 3 K C 1.373 177.998 176.600 0.041 0.000 1.067 3 K CA 1.404 57.708 56.287 0.029 0.000 0.780 3 K CB -1.874 30.633 32.500 0.011 0.000 1.220 3 K HN 1.120 nan 8.250 nan 0.000 0.483 4 F N 0.691 120.660 119.950 0.031 0.000 2.126 4 F HA -0.229 4.298 4.527 0.000 0.000 0.299 4 F C 2.181 178.015 175.800 0.057 0.000 1.096 4 F CA 1.557 59.583 58.000 0.042 0.000 1.255 4 F CB -0.919 38.108 39.000 0.046 0.000 0.997 4 F HN 0.085 nan 8.300 nan 0.000 0.479 5 S N -0.147 114.888 115.700 -1.108 0.000 2.493 5 S HA -0.233 4.237 4.470 0.000 0.000 0.243 5 S C 1.630 176.075 174.600 -0.257 0.000 0.991 5 S CA 1.215 58.933 58.200 -0.803 0.000 0.957 5 S CB -0.921 61.762 63.200 -0.862 0.000 0.756 5 S HN 0.748 nan 8.310 nan 0.000 0.521 6 Q N 1.119 120.829 119.800 -0.150 0.000 2.172 6 Q HA -0.017 4.323 4.340 0.000 0.000 0.200 6 Q C 1.602 177.608 176.000 0.010 0.000 0.964 6 Q CA 1.511 57.283 55.803 -0.053 0.000 0.855 6 Q CB -0.158 28.561 28.738 -0.032 0.000 0.918 6 Q HN 0.889 nan 8.270 nan 0.000 0.444 7 T N -3.655 110.928 114.554 0.048 0.000 3.200 7 T HA 0.356 4.706 4.350 0.000 0.000 0.284 7 T C 0.207 175.030 174.700 0.205 0.000 1.009 7 T CA -0.592 61.574 62.100 0.111 0.000 0.907 7 T CB -0.229 68.691 68.868 0.087 0.000 1.120 7 T HN 0.051 nan 8.240 nan 0.000 0.534 8 c N 1.075 119.797 118.600 0.203 0.000 3.028 8 c HA 1.002 5.572 4.570 0.000 0.000 0.338 8 c C -1.052 173.237 174.090 0.332 0.000 1.366 8 c CA -1.293 55.216 56.329 0.299 0.000 1.610 8 c CB 1.113 43.843 42.510 0.366 0.000 2.063 8 c HN 0.745 nan 8.230 nan 0.000 0.463 9 Y N -1.207 119.160 120.300 0.110 0.000 2.732 9 Y HA 0.552 5.102 4.550 0.000 0.000 0.342 9 Y C -0.434 175.496 175.900 0.049 0.000 1.203 9 Y CA -0.600 57.528 58.100 0.048 0.000 1.092 9 Y CB 0.167 38.628 38.460 0.002 0.000 1.345 9 Y HN 0.698 nan 8.280 nan 0.000 0.458 10 N N 0.732 119.409 118.700 -0.039 0.000 2.727 10 N HA -0.173 4.567 4.740 0.000 0.000 0.251 10 N C -1.412 174.042 175.510 -0.093 0.000 1.040 10 N CA 1.066 54.039 53.050 -0.129 0.000 0.712 10 N CB -0.851 37.422 38.487 -0.357 0.000 0.912 10 N HN 0.811 nan 8.380 nan 0.000 0.545 11 S N -0.121 115.594 115.700 0.024 0.000 2.617 11 S HA 0.857 5.327 4.470 0.000 0.000 0.269 11 S C 0.294 174.924 174.600 0.050 0.000 1.292 11 S CA 0.102 58.349 58.200 0.079 0.000 1.010 11 S CB 1.707 65.032 63.200 0.209 0.000 0.944 11 S HN 0.702 nan 8.310 nan 0.000 0.536 12 A N 1.523 124.367 122.820 0.041 0.000 2.589 12 A HA 0.721 5.041 4.320 0.000 0.000 0.296 12 A C -1.299 176.299 177.584 0.022 0.000 1.062 12 A CA -0.685 51.369 52.037 0.027 0.000 0.686 12 A CB 0.800 19.804 19.000 0.006 0.000 1.282 12 A HN 0.679 nan 8.150 nan 0.000 0.404 13 I N 0.525 121.107 120.570 0.021 0.000 2.562 13 I HA 0.658 4.828 4.170 0.000 0.000 0.301 13 I C -0.295 175.824 176.117 0.003 0.000 1.003 13 I CA -0.661 60.646 61.300 0.011 0.000 1.127 13 I CB 2.144 40.154 38.000 0.016 0.000 1.304 13 I HN 0.643 nan 8.210 nan 0.000 0.446 14 Q N 3.721 123.519 119.800 -0.002 0.000 2.526 14 Q HA 0.505 4.845 4.340 0.000 0.000 0.238 14 Q C -0.234 175.762 176.000 -0.007 0.000 0.866 14 Q CA 0.426 56.227 55.803 -0.004 0.000 0.801 14 Q CB 1.346 30.081 28.738 -0.005 0.000 1.380 14 Q HN 0.919 nan 8.270 nan 0.000 0.446 15 G N 2.178 110.974 108.800 -0.008 0.000 2.543 15 G HA2 -0.331 3.629 3.960 0.000 0.000 0.286 15 G HA3 -0.331 3.629 3.960 0.000 0.000 0.286 15 G C 0.459 175.352 174.900 -0.013 0.000 1.153 15 G CA 0.537 45.630 45.100 -0.011 0.000 0.968 15 G HN 1.453 nan 8.290 nan 0.000 0.544 16 S N -0.363 115.329 115.700 -0.013 0.000 2.575 16 S HA 0.581 5.051 4.470 0.000 0.000 0.237 16 S C 0.338 174.932 174.600 -0.009 0.000 0.975 16 S CA 0.652 58.843 58.200 -0.014 0.000 0.960 16 S CB 0.634 63.825 63.200 -0.015 0.000 0.822 16 S HN 1.210 nan 8.310 nan 0.000 0.472 17 V N 2.810 122.719 119.914 -0.008 0.000 2.439 17 V HA 0.575 4.695 4.120 0.000 0.000 0.282 17 V C -0.226 175.859 176.094 -0.015 0.000 1.039 17 V CA -0.837 61.458 62.300 -0.010 0.000 0.913 17 V CB 1.169 32.987 31.823 -0.008 0.000 0.983 17 V HN 0.571 nan 8.190 nan 0.000 0.460 18 L N 4.861 126.066 121.223 -0.030 0.000 2.334 18 L HA 0.916 5.256 4.340 0.000 0.000 0.276 18 L C -0.171 176.661 176.870 -0.064 0.000 1.014 18 L CA 0.602 55.414 54.840 -0.046 0.000 0.815 18 L CB 2.344 44.363 42.059 -0.067 0.000 1.268 18 L HN 0.688 nan 8.230 nan 0.000 0.428 19 T N 2.700 117.223 114.554 -0.052 0.000 2.933 19 T HA 0.729 5.079 4.350 0.000 0.000 0.305 19 T C -1.174 173.502 174.700 -0.040 0.000 1.092 19 T CA -0.571 61.498 62.100 -0.051 0.000 1.008 19 T CB 1.632 70.479 68.868 -0.034 0.000 1.102 19 T HN 0.754 nan 8.240 nan 0.000 0.469 20 S N 0.217 115.892 115.700 -0.042 0.000 2.615 20 S HA 0.697 5.167 4.470 0.000 0.000 0.269 20 S C -1.470 173.106 174.600 -0.040 0.000 1.161 20 S CA -0.596 57.598 58.200 -0.010 0.000 0.817 20 S CB 1.781 65.045 63.200 0.107 0.000 1.131 20 S HN 0.662 nan 8.310 nan 0.000 0.467 21 T N 1.847 116.343 114.554 -0.096 0.000 2.809 21 T HA 0.545 4.895 4.350 0.000 0.000 0.296 21 T C -0.917 173.842 174.700 0.098 0.000 1.015 21 T CA -0.237 61.797 62.100 -0.110 0.000 0.954 21 T CB 0.115 68.735 68.868 -0.413 0.000 0.950 21 T HN 0.555 nan 8.240 nan 0.000 0.450 22 c N 3.067 121.793 118.600 0.210 0.000 2.455 22 c HA 0.417 4.987 4.570 0.000 0.000 0.320 22 c C 0.634 174.892 174.090 0.279 0.000 1.226 22 c CA -0.981 55.510 56.329 0.270 0.000 1.569 22 c CB 1.163 43.776 42.510 0.171 0.000 2.200 22 c HN 0.858 nan 8.230 nan 0.000 0.491 23 E N 3.011 123.339 120.200 0.212 0.000 2.414 23 E HA 0.098 4.448 4.350 0.000 0.000 0.263 23 E C 0.295 176.833 176.600 -0.104 0.000 1.000 23 E CA 0.182 56.510 56.400 -0.119 0.000 0.914 23 E CB 0.635 30.265 29.700 -0.116 0.000 0.948 23 E HN 0.467 nan 8.360 nan 0.000 0.444 24 R N 1.327 121.727 120.500 -0.167 0.000 2.697 24 R HA 0.080 4.420 4.340 0.000 0.000 0.262 24 R C 1.379 177.630 176.300 -0.080 0.000 1.255 24 R CA 0.118 56.169 56.100 -0.083 0.000 1.136 24 R CB -0.536 29.727 30.300 -0.061 0.000 1.169 24 R HN 0.626 nan 8.270 nan 0.000 0.594 25 T N -2.960 111.563 114.554 -0.050 0.000 3.100 25 T HA -0.053 4.297 4.350 0.000 0.000 0.253 25 T C 1.138 175.811 174.700 -0.046 0.000 1.118 25 T CA 0.584 62.659 62.100 -0.041 0.000 1.058 25 T CB -0.260 68.593 68.868 -0.025 0.000 0.953 25 T HN 0.628 nan 8.240 nan 0.000 0.515 26 N N 1.617 120.284 118.700 -0.056 0.000 2.335 26 N HA 0.437 5.177 4.740 0.000 0.000 0.197 26 N C 1.602 177.069 175.510 -0.072 0.000 1.045 26 N CA 0.791 53.810 53.050 -0.052 0.000 0.928 26 N CB -0.552 37.911 38.487 -0.040 0.000 1.118 26 N HN 0.351 nan 8.380 nan 0.000 0.471 27 G N -2.088 106.648 108.800 -0.107 0.000 4.474 27 G HA2 0.247 4.207 3.960 0.000 0.000 0.202 27 G HA3 0.247 4.207 3.960 0.000 0.000 0.202 27 G C 0.310 175.092 174.900 -0.196 0.000 0.708 27 G CA -0.006 45.014 45.100 -0.133 0.000 0.806 27 G HN 0.666 nan 8.290 nan 0.000 0.508 28 G N -0.559 108.147 108.800 -0.156 0.000 2.531 28 G HA2 0.583 4.543 3.960 0.000 0.000 0.253 28 G HA3 0.583 4.543 3.960 0.000 0.000 0.253 28 G C -0.874 173.846 174.900 -0.299 0.000 1.439 28 G CA -0.699 44.331 45.100 -0.117 0.000 1.056 28 G HN 0.138 nan 8.290 nan 0.000 0.555 29 Y N -1.831 118.505 120.300 0.060 0.000 2.588 29 Y HA 0.517 5.067 4.550 0.000 0.000 0.343 29 Y C -0.027 175.905 175.900 0.054 0.000 1.065 29 Y CA -0.811 57.336 58.100 0.078 0.000 1.038 29 Y CB 2.725 41.262 38.460 0.130 0.000 1.297 29 Y HN 0.702 nan 8.280 nan 0.000 0.467 30 N N -1.056 117.773 118.700 0.214 0.000 2.396 30 N HA 0.487 5.227 4.740 0.000 0.000 0.275 30 N C -1.943 173.622 175.510 0.091 0.000 1.218 30 N CA -0.483 52.638 53.050 0.118 0.000 0.812 30 N CB 2.080 40.611 38.487 0.072 0.000 1.592 30 N HN 0.496 nan 8.380 nan 0.000 0.480 31 T N 1.420 116.001 114.554 0.045 0.000 2.947 31 T HA 0.450 4.800 4.350 0.000 0.000 0.337 31 T C -0.309 174.392 174.700 0.001 0.000 1.139 31 T CA -0.453 61.652 62.100 0.008 0.000 0.992 31 T CB -0.124 68.733 68.868 -0.019 0.000 1.043 31 T HN 0.594 nan 8.240 nan 0.000 0.498 32 S N 2.246 117.943 115.700 -0.005 0.000 2.753 32 S HA 0.928 5.398 4.470 0.000 0.000 0.302 32 S C -0.126 174.453 174.600 -0.035 0.000 1.104 32 S CA -0.785 57.406 58.200 -0.015 0.000 0.968 32 S CB 1.584 64.776 63.200 -0.013 0.000 1.278 32 S HN 0.750 nan 8.310 nan 0.000 0.549 33 S N -0.754 114.923 115.700 -0.039 0.000 2.558 33 S HA 0.607 5.077 4.470 0.000 0.000 0.277 33 S C -1.502 173.074 174.600 -0.041 0.000 1.143 33 S CA -0.902 57.269 58.200 -0.049 0.000 0.865 33 S CB 0.780 63.961 63.200 -0.032 0.000 1.102 33 S HN 1.323 nan 8.310 nan 0.000 0.454 34 I N 1.875 122.413 120.570 -0.053 0.000 2.533 34 I HA 0.550 4.720 4.170 0.000 0.000 0.290 34 I C -1.359 174.750 176.117 -0.014 0.000 1.056 34 I CA -0.341 60.939 61.300 -0.032 0.000 1.057 34 I CB 1.782 39.752 38.000 -0.050 0.000 1.240 34 I HN 0.832 nan 8.210 nan 0.000 0.423 35 D N 6.718 127.124 120.400 0.011 0.000 2.343 35 D HA 0.201 4.841 4.640 0.000 0.000 0.255 35 D C 0.671 176.992 176.300 0.034 0.000 1.187 35 D CA 0.157 54.171 54.000 0.023 0.000 0.875 35 D CB 1.042 41.867 40.800 0.041 0.000 1.136 35 D HN 0.578 nan 8.370 nan 0.000 0.469 36 L N 3.335 124.572 121.223 0.023 0.000 2.591 36 L HA 0.004 4.344 4.340 0.000 0.000 0.228 36 L C 1.966 178.850 176.870 0.025 0.000 1.133 36 L CA -0.141 54.717 54.840 0.029 0.000 0.880 36 L CB -0.544 41.519 42.059 0.006 0.000 1.033 36 L HN 0.358 nan 8.230 nan 0.000 0.450 37 N N 0.546 119.261 118.700 0.024 0.000 2.094 37 N HA -0.242 4.498 4.740 0.000 0.000 0.191 37 N C 1.665 177.206 175.510 0.052 0.000 1.023 37 N CA 1.962 55.022 53.050 0.017 0.000 0.857 37 N CB -0.771 37.718 38.487 0.004 0.000 1.013 37 N HN 0.376 nan 8.380 nan 0.000 0.426 38 S N -1.675 114.086 115.700 0.103 0.000 2.575 38 S HA 0.263 4.733 4.470 0.000 0.000 0.215 38 S C 1.331 176.002 174.600 0.118 0.000 0.966 38 S CA -0.267 58.018 58.200 0.143 0.000 0.911 38 S CB 0.092 63.424 63.200 0.220 0.000 0.780 38 S HN 0.120 nan 8.310 nan 0.000 0.514 39 V N 1.542 121.522 119.914 0.110 0.000 3.570 39 V HA 0.455 4.575 4.120 0.000 0.000 0.257 39 V C 0.645 176.834 176.094 0.158 0.000 1.272 39 V CA 0.384 62.786 62.300 0.169 0.000 1.079 39 V CB 0.188 32.136 31.823 0.208 0.000 0.829 39 V HN 0.738 nan 8.190 nan 0.000 0.454 40 I N -0.651 119.931 120.570 0.021 0.000 2.957 40 I HA 0.815 4.985 4.170 0.000 0.000 0.310 40 I C -0.935 175.142 176.117 -0.067 0.000 1.063 40 I CA -0.611 60.624 61.300 -0.109 0.000 1.033 40 I CB 2.430 40.235 38.000 -0.325 0.000 1.230 40 I HN 0.271 nan 8.210 nan 0.000 0.447 41 E N 2.410 122.560 120.200 -0.083 0.000 2.412 41 E HA 0.357 4.707 4.350 0.000 0.000 0.279 41 E C -1.956 174.605 176.600 -0.065 0.000 0.984 41 E CA -0.962 55.408 56.400 -0.049 0.000 0.788 41 E CB 1.874 31.566 29.700 -0.013 0.000 1.277 41 E HN 0.631 nan 8.360 nan 0.000 0.455 42 N N 1.380 120.051 118.700 -0.048 0.000 2.476 42 N HA 0.280 5.020 4.740 0.000 0.000 0.257 42 N C -1.815 173.676 175.510 -0.030 0.000 0.970 42 N CA -0.540 52.483 53.050 -0.045 0.000 0.938 42 N CB 1.739 40.201 38.487 -0.042 0.000 1.144 42 N HN 0.350 nan 8.380 nan 0.000 0.500 43 V N 3.984 123.881 119.914 -0.028 0.000 2.275 43 V HA 0.213 4.333 4.120 0.000 0.000 0.272 43 V C 0.072 176.156 176.094 -0.016 0.000 1.028 43 V CA -0.474 61.816 62.300 -0.017 0.000 0.810 43 V CB 0.636 32.452 31.823 -0.011 0.000 1.043 43 V HN 0.859 nan 8.190 nan 0.000 0.453 44 D N 4.501 124.892 120.400 -0.015 0.000 2.837 44 D HA -0.192 4.448 4.640 0.000 0.000 0.230 44 D C 1.224 177.514 176.300 -0.017 0.000 1.152 44 D CA 2.161 56.153 54.000 -0.013 0.000 0.736 44 D CB -1.053 39.742 40.800 -0.009 0.000 1.084 44 D HN 1.231 nan 8.370 nan 0.000 0.429 45 G N -2.423 106.364 108.800 -0.022 0.000 2.213 45 G HA2 -0.216 3.744 3.960 0.000 0.000 0.226 45 G HA3 -0.216 3.744 3.960 0.000 0.000 0.226 45 G C 0.380 175.261 174.900 -0.031 0.000 0.992 45 G CA 0.333 45.419 45.100 -0.024 0.000 0.632 45 G HN 0.726 nan 8.290 nan 0.000 0.511 46 S N 0.256 115.936 115.700 -0.033 0.000 2.593 46 S HA 0.771 5.241 4.470 0.000 0.000 0.297 46 S C 0.150 174.712 174.600 -0.062 0.000 1.112 46 S CA -0.651 57.523 58.200 -0.042 0.000 1.043 46 S CB 1.799 64.980 63.200 -0.031 0.000 1.054 46 S HN 0.425 nan 8.310 nan 0.000 0.516 47 L N 2.752 123.919 121.223 -0.093 0.000 2.334 47 L HA 0.569 4.909 4.340 0.000 0.000 0.277 47 L C 0.157 176.918 176.870 -0.182 0.000 1.075 47 L CA -0.336 54.416 54.840 -0.147 0.000 0.804 47 L CB 0.875 42.824 42.059 -0.183 0.000 1.174 47 L HN 0.665 nan 8.230 nan 0.000 0.438 48 K N 1.388 121.669 120.400 -0.198 0.000 2.509 48 K HA 0.419 4.739 4.320 0.000 0.000 0.266 48 K C -1.716 174.752 176.600 -0.220 0.000 0.987 48 K CA -0.943 55.231 56.287 -0.189 0.000 0.868 48 K CB 1.106 33.587 32.500 -0.031 0.000 1.421 48 K HN 0.274 nan 8.250 nan 0.000 0.444 49 W N 1.849 123.161 121.300 0.020 0.000 2.190 49 W HA 0.203 4.863 4.660 0.000 0.000 0.330 49 W C 0.256 176.788 176.519 0.021 0.000 1.299 49 W CA -0.231 57.127 57.345 0.022 0.000 1.215 49 W CB 0.590 30.064 29.460 0.023 0.000 1.147 49 W HN 0.381 nan 8.180 nan 0.000 0.563 50 Q N 2.644 122.619 119.800 0.291 0.000 2.243 50 Q HA 0.305 4.645 4.340 0.000 0.000 0.252 50 Q C -1.845 174.249 176.000 0.157 0.000 0.909 50 Q CA -1.773 54.134 55.803 0.173 0.000 0.922 50 Q CB 0.924 29.740 28.738 0.130 0.000 1.215 50 Q HN 0.142 nan 8.270 nan 0.000 0.427 51 P HA 0.167 nan 4.420 nan 0.000 0.274 51 P C -1.319 176.026 177.300 0.075 0.000 1.256 51 P CA -0.254 62.895 63.100 0.083 0.000 0.795 51 P CB 0.922 32.661 31.700 0.065 0.000 1.038 52 S N -0.139 115.600 115.700 0.065 0.000 2.588 52 S HA 0.512 4.982 4.470 0.000 0.000 0.269 52 S C -0.440 174.203 174.600 0.071 0.000 1.157 52 S CA -0.681 57.562 58.200 0.073 0.000 0.824 52 S CB 1.297 64.545 63.200 0.080 0.000 1.126 52 S HN 0.567 nan 8.310 nan 0.000 0.464 53 N N -0.477 118.281 118.700 0.097 0.000 2.036 53 N HA 0.088 4.828 4.740 0.000 0.000 0.228 53 N C 0.423 176.022 175.510 0.148 0.000 1.368 53 N CA -0.384 52.722 53.050 0.093 0.000 0.846 53 N CB -0.447 38.082 38.487 0.070 0.000 1.145 53 N HN 0.421 nan 8.380 nan 0.000 0.502 54 F N 3.046 123.001 119.950 0.008 0.000 2.102 54 F HA 0.014 4.541 4.527 0.000 0.000 0.298 54 F C 1.750 177.562 175.800 0.020 0.000 1.105 54 F CA 1.620 59.627 58.000 0.011 0.000 1.239 54 F CB -0.405 38.593 39.000 -0.004 0.000 0.991 54 F HN 0.085 nan 8.300 nan 0.000 0.474 55 I N -0.621 119.842 120.570 -0.178 0.000 2.315 55 I HA -0.164 4.006 4.170 0.000 0.000 0.248 55 I C 1.712 177.753 176.117 -0.126 0.000 1.117 55 I CA 1.834 62.970 61.300 -0.274 0.000 1.404 55 I CB -1.194 36.701 38.000 -0.175 0.000 1.071 55 I HN 0.129 nan 8.210 nan 0.000 0.419 56 E N 0.701 120.880 120.200 -0.035 0.000 2.481 56 E HA -0.017 4.333 4.350 0.000 0.000 0.195 56 E C 1.297 177.926 176.600 0.048 0.000 1.047 56 E CA 1.110 57.512 56.400 0.003 0.000 0.867 56 E CB -0.041 29.667 29.700 0.013 0.000 0.858 56 E HN 0.795 nan 8.360 nan 0.000 0.513 57 T N -3.590 111.013 114.554 0.080 0.000 3.130 57 T HA 0.226 4.576 4.350 0.000 0.000 0.288 57 T C 0.409 175.248 174.700 0.231 0.000 0.936 57 T CA -0.439 61.739 62.100 0.131 0.000 0.897 57 T CB -0.147 68.763 68.868 0.070 0.000 1.178 57 T HN -0.018 nan 8.240 nan 0.000 0.543 58 c N 2.365 121.077 118.600 0.187 0.000 2.505 58 c HA 0.973 5.543 4.570 0.000 0.000 0.358 58 c C 0.036 174.186 174.090 0.101 0.000 1.226 58 c CA -0.995 55.483 56.329 0.248 0.000 1.900 58 c CB 1.776 44.487 42.510 0.334 0.000 2.306 58 c HN 0.839 nan 8.230 nan 0.000 0.512 59 R N 0.444 120.986 120.500 0.070 0.000 2.795 59 R HA 0.436 4.776 4.340 0.000 0.000 0.268 59 R C -1.210 175.072 176.300 -0.030 0.000 1.041 59 R CA -0.566 55.499 56.100 -0.059 0.000 0.927 59 R CB 0.323 30.511 30.300 -0.187 0.000 1.235 59 R HN 0.631 nan 8.270 nan 0.000 0.463 60 N N 0.947 119.610 118.700 -0.062 0.000 2.650 60 N HA -0.158 4.582 4.740 0.000 0.000 0.272 60 N C -0.830 174.685 175.510 0.008 0.000 1.058 60 N CA 1.639 54.667 53.050 -0.037 0.000 0.765 60 N CB -1.020 37.437 38.487 -0.050 0.000 0.902 60 N HN 0.784 nan 8.380 nan 0.000 0.551 61 T N -1.573 112.988 114.554 0.012 0.000 2.919 61 T HA 0.395 4.745 4.350 0.000 0.000 0.302 61 T C 0.243 174.972 174.700 0.049 0.000 1.031 61 T CA -0.396 61.743 62.100 0.065 0.000 1.127 61 T CB 2.289 71.206 68.868 0.083 0.000 0.952 61 T HN 0.493 nan 8.240 nan 0.000 0.540 62 Q N 2.088 121.927 119.800 0.066 0.000 2.472 62 Q HA 0.517 4.857 4.340 0.000 0.000 0.281 62 Q C -2.309 173.715 176.000 0.041 0.000 0.997 62 Q CA -1.105 54.723 55.803 0.042 0.000 0.828 62 Q CB 1.961 30.716 28.738 0.029 0.000 1.443 62 Q HN 0.709 nan 8.270 nan 0.000 0.390 63 L N 2.190 123.430 121.223 0.029 0.000 2.296 63 L HA 0.854 5.194 4.340 0.000 0.000 0.286 63 L C -1.221 175.660 176.870 0.017 0.000 1.023 63 L CA -0.113 54.741 54.840 0.024 0.000 0.812 63 L CB 1.607 43.678 42.059 0.020 0.000 1.223 63 L HN 0.760 nan 8.230 nan 0.000 0.421 64 A N 4.049 126.878 122.820 0.015 0.000 2.303 64 A HA 0.788 5.108 4.320 0.000 0.000 0.320 64 A C 0.472 178.061 177.584 0.008 0.000 1.192 64 A CA 0.192 52.236 52.037 0.011 0.000 0.821 64 A CB 0.552 19.559 19.000 0.012 0.000 1.188 64 A HN 1.336 nan 8.150 nan 0.000 0.492 65 G N 1.700 110.504 108.800 0.007 0.000 2.569 65 G HA2 -0.172 3.788 3.960 0.000 0.000 0.259 65 G HA3 -0.172 3.788 3.960 0.000 0.000 0.259 65 G C 1.189 176.092 174.900 0.005 0.000 1.263 65 G CA 0.987 46.090 45.100 0.005 0.000 0.928 65 G HN 2.043 nan 8.290 nan 0.000 0.572 66 S N -1.284 114.418 115.700 0.004 0.000 2.458 66 S HA 0.332 4.802 4.470 0.000 0.000 0.223 66 S C 1.657 176.260 174.600 0.005 0.000 1.019 66 S CA 1.672 59.874 58.200 0.004 0.000 0.937 66 S CB 0.170 63.372 63.200 0.003 0.000 0.788 66 S HN 2.305 nan 8.310 nan 0.000 0.511 67 S N -0.391 115.311 115.700 0.004 0.000 3.101 67 S HA 0.329 4.799 4.470 0.000 0.000 0.252 67 S C -0.629 173.972 174.600 0.001 0.000 0.920 67 S CA -0.643 57.559 58.200 0.003 0.000 1.158 67 S CB -0.193 63.008 63.200 0.001 0.000 1.125 67 S HN 0.410 nan 8.310 nan 0.000 0.608 68 E N 1.870 122.072 120.200 0.003 0.000 2.081 68 E HA 0.417 4.767 4.350 0.000 0.000 0.276 68 E C -0.935 175.669 176.600 0.007 0.000 0.950 68 E CA -0.813 55.588 56.400 0.002 0.000 0.776 68 E CB 0.719 30.421 29.700 0.003 0.000 1.094 68 E HN 0.327 nan 8.360 nan 0.000 0.402 69 L N 3.816 125.039 121.223 0.000 0.000 2.380 69 L HA 0.530 4.870 4.340 0.000 0.000 0.273 69 L C -0.854 176.029 176.870 0.021 0.000 1.138 69 L CA 0.049 54.896 54.840 0.012 0.000 0.832 69 L CB 0.804 42.858 42.059 -0.008 0.000 1.124 69 L HN 0.602 nan 8.230 nan 0.000 0.454 70 A N 4.087 126.934 122.820 0.047 0.000 2.414 70 A HA 0.987 5.307 4.320 0.000 0.000 0.306 70 A C -0.842 176.794 177.584 0.087 0.000 1.054 70 A CA 0.172 52.240 52.037 0.052 0.000 0.724 70 A CB 1.538 20.561 19.000 0.038 0.000 1.267 70 A HN 1.292 nan 8.150 nan 0.000 0.418 71 A N 1.330 124.211 122.820 0.101 0.000 2.594 71 A HA 0.872 5.192 4.320 0.000 0.000 0.307 71 A C -1.171 176.487 177.584 0.124 0.000 1.203 71 A CA -0.484 51.634 52.037 0.134 0.000 0.644 71 A CB 0.803 19.951 19.000 0.247 0.000 1.349 71 A HN 0.733 nan 8.150 nan 0.000 0.510 72 E N -0.815 119.478 120.200 0.156 0.000 2.256 72 E HA 0.578 4.928 4.350 0.000 0.000 0.268 72 E C -1.637 175.163 176.600 0.333 0.000 0.877 72 E CA -0.408 56.115 56.400 0.205 0.000 0.757 72 E CB 1.951 31.747 29.700 0.160 0.000 1.183 72 E HN 0.725 nan 8.360 nan 0.000 0.418 73 c N 2.191 120.967 118.600 0.292 0.000 2.889 73 c HA 0.431 5.001 4.570 0.000 0.000 0.307 73 c C -0.297 173.739 174.090 -0.089 0.000 1.251 73 c CA -1.057 55.416 56.329 0.241 0.000 1.593 73 c CB 1.435 44.029 42.510 0.141 0.000 2.104 73 c HN 0.730 nan 8.230 nan 0.000 0.476 74 K N 1.946 122.059 120.400 -0.478 0.000 2.363 74 K HA 0.280 4.600 4.320 0.000 0.000 0.289 74 K C 0.770 177.184 176.600 -0.310 0.000 1.063 74 K CA 0.261 56.095 56.287 -0.755 0.000 0.967 74 K CB 0.445 32.557 32.500 -0.647 0.000 0.987 74 K HN 0.932 nan 8.250 nan 0.000 0.473 75 T N 1.042 115.439 114.554 -0.261 0.000 2.726 75 T HA 0.130 4.480 4.350 0.000 0.000 0.294 75 T C 1.258 175.888 174.700 -0.118 0.000 1.013 75 T CA -0.416 61.598 62.100 -0.143 0.000 0.996 75 T CB 0.941 69.746 68.868 -0.104 0.000 1.016 75 T HN 0.613 nan 8.240 nan 0.000 0.529 76 R N 0.404 120.861 120.500 -0.073 0.000 2.120 76 R HA 0.020 4.360 4.340 0.000 0.000 0.234 76 R C 2.058 178.327 176.300 -0.053 0.000 1.123 76 R CA 1.147 57.215 56.100 -0.054 0.000 0.975 76 R CB -0.607 29.672 30.300 -0.036 0.000 0.866 76 R HN 0.790 nan 8.270 nan 0.000 0.446 77 A N 1.242 124.029 122.820 -0.054 0.000 2.476 77 A HA 0.027 4.347 4.320 0.000 0.000 0.263 77 A C -0.014 177.535 177.584 -0.058 0.000 1.342 77 A CA -0.212 51.798 52.037 -0.045 0.000 0.926 77 A CB 0.211 19.190 19.000 -0.035 0.000 1.019 77 A HN 0.162 nan 8.150 nan 0.000 0.515 78 Q N -0.102 119.645 119.800 -0.087 0.000 2.358 78 Q HA -0.231 4.109 4.340 0.000 0.000 0.318 78 Q C -0.491 175.420 176.000 -0.149 0.000 1.243 78 Q CA 1.411 57.138 55.803 -0.126 0.000 0.949 78 Q CB -1.971 26.722 28.738 -0.076 0.000 1.224 78 Q HN 0.867 nan 8.270 nan 0.000 0.473 79 Q N -0.679 119.021 119.800 -0.168 0.000 2.342 79 Q HA 0.553 4.893 4.340 0.000 0.000 0.267 79 Q C -0.462 175.394 176.000 -0.240 0.000 1.038 79 Q CA -0.691 55.040 55.803 -0.119 0.000 0.832 79 Q CB 1.067 29.788 28.738 -0.028 0.000 1.323 79 Q HN 0.128 nan 8.270 nan 0.000 0.448 80 F N 1.211 121.168 119.950 0.011 0.000 2.467 80 F HA 0.307 4.834 4.527 0.000 0.000 0.362 80 F C 0.258 176.067 175.800 0.015 0.000 1.090 80 F CA -0.229 57.780 58.000 0.015 0.000 1.202 80 F CB 0.798 39.806 39.000 0.013 0.000 1.113 80 F HN 0.178 nan 8.300 nan 0.000 0.541 81 V N 2.778 122.775 119.914 0.140 0.000 3.074 81 V HA 0.499 4.619 4.120 0.000 0.000 0.314 81 V C -0.564 175.595 176.094 0.108 0.000 1.117 81 V CA -0.725 61.630 62.300 0.093 0.000 1.014 81 V CB 2.425 34.270 31.823 0.038 0.000 1.057 81 V HN 0.690 nan 8.190 nan 0.000 0.438 82 S N 2.631 118.379 115.700 0.079 0.000 2.523 82 S HA 0.574 5.044 4.470 0.000 0.000 0.275 82 S C -0.269 174.363 174.600 0.054 0.000 1.281 82 S CA 0.481 58.722 58.200 0.069 0.000 1.050 82 S CB 0.598 63.828 63.200 0.049 0.000 0.937 82 S HN 1.160 nan 8.310 nan 0.000 0.492 83 T N 3.477 118.066 114.554 0.057 0.000 2.838 83 T HA 0.726 5.076 4.350 0.000 0.000 0.292 83 T C -1.698 173.017 174.700 0.025 0.000 1.113 83 T CA -0.675 61.445 62.100 0.035 0.000 1.008 83 T CB 1.284 70.174 68.868 0.037 0.000 1.259 83 T HN 0.702 nan 8.240 nan 0.000 0.520 84 K N 0.768 121.172 120.400 0.007 0.000 2.575 84 K HA 0.683 5.003 4.320 0.000 0.000 0.279 84 K C -1.629 174.961 176.600 -0.017 0.000 0.969 84 K CA -0.822 55.465 56.287 -0.000 0.000 0.868 84 K CB 1.656 34.159 32.500 0.005 0.000 1.457 84 K HN 0.623 nan 8.250 nan 0.000 0.426 85 I N -0.697 119.858 120.570 -0.025 0.000 2.775 85 I HA 0.388 4.558 4.170 0.000 0.000 0.295 85 I C -1.287 174.818 176.117 -0.020 0.000 1.287 85 I CA -0.839 60.443 61.300 -0.030 0.000 1.029 85 I CB 1.261 39.226 38.000 -0.059 0.000 1.282 85 I HN 0.494 nan 8.210 nan 0.000 0.426 86 N N 4.329 123.022 118.700 -0.011 0.000 2.414 86 N HA 0.417 5.157 4.740 0.000 0.000 0.256 86 N C 0.672 176.180 175.510 -0.004 0.000 1.029 86 N CA -0.371 52.674 53.050 -0.009 0.000 0.948 86 N CB 0.944 39.425 38.487 -0.010 0.000 1.102 86 N HN 0.731 nan 8.380 nan 0.000 0.496 87 L N 1.570 122.789 121.223 -0.005 0.000 2.376 87 L HA -0.038 4.302 4.340 0.000 0.000 0.219 87 L C 1.081 177.961 176.870 0.017 0.000 1.133 87 L CA 0.545 55.386 54.840 0.002 0.000 0.816 87 L CB -0.114 41.943 42.059 -0.004 0.000 0.933 87 L HN 0.476 nan 8.230 nan 0.000 0.449 88 D N 0.256 120.656 120.400 0.001 0.000 2.178 88 D HA -0.160 4.480 4.640 0.000 0.000 0.202 88 D C 1.664 177.941 176.300 -0.039 0.000 0.974 88 D CA 0.822 54.816 54.000 -0.010 0.000 0.841 88 D CB 0.010 40.800 40.800 -0.017 0.000 0.953 88 D HN 0.235 nan 8.370 nan 0.000 0.478 89 D N -0.221 120.150 120.400 -0.048 0.000 2.160 89 D HA -0.181 4.459 4.640 0.000 0.000 0.189 89 D C 1.653 177.779 176.300 -0.290 0.000 1.003 89 D CA 1.316 55.228 54.000 -0.146 0.000 0.846 89 D CB -0.047 40.713 40.800 -0.067 0.000 0.949 89 D HN 0.427 nan 8.370 nan 0.000 0.446 90 H N -1.701 117.422 119.070 0.088 0.000 3.255 90 H HA 0.175 4.731 4.556 0.000 0.000 0.256 90 H C 0.319 175.748 175.328 0.170 0.000 1.049 90 H CA -0.307 55.835 56.048 0.157 0.000 1.202 90 H CB 1.328 31.272 29.762 0.303 0.000 1.497 90 H HN 0.034 nan 8.280 nan 0.000 0.503 91 I N 2.427 123.107 120.570 0.184 0.000 2.452 91 I HA 0.257 4.427 4.170 0.000 0.000 0.287 91 I C 0.869 177.037 176.117 0.084 0.000 1.079 91 I CA -0.052 61.330 61.300 0.138 0.000 1.387 91 I CB 0.267 38.315 38.000 0.079 0.000 1.404 91 I HN 0.010 nan 8.210 nan 0.000 0.522 92 A N 6.692 129.561 122.820 0.080 0.000 2.322 92 A HA 0.499 4.819 4.320 0.000 0.000 0.327 92 A C -0.074 177.533 177.584 0.039 0.000 1.134 92 A CA -0.826 51.239 52.037 0.047 0.000 0.831 92 A CB 1.167 20.190 19.000 0.039 0.000 1.288 92 A HN 0.800 nan 8.150 nan 0.000 0.472 93 N N 0.745 119.460 118.700 0.025 0.000 2.425 93 N HA 0.424 5.164 4.740 0.000 0.000 0.268 93 N C -1.247 174.273 175.510 0.018 0.000 0.991 93 N CA -0.510 52.553 53.050 0.021 0.000 0.931 93 N CB 0.455 38.951 38.487 0.015 0.000 1.130 93 N HN 0.381 nan 8.380 nan 0.000 0.493 94 I N 3.472 124.053 120.570 0.018 0.000 2.555 94 I HA 0.170 4.340 4.170 0.000 0.000 0.275 94 I C -0.019 176.104 176.117 0.010 0.000 1.082 94 I CA -0.109 61.199 61.300 0.013 0.000 1.167 94 I CB -0.161 37.847 38.000 0.014 0.000 1.312 94 I HN 0.776 nan 8.210 nan 0.000 0.493 95 D N 4.977 125.382 120.400 0.008 0.000 2.718 95 D HA -0.166 4.474 4.640 0.000 0.000 0.242 95 D C 1.249 177.554 176.300 0.007 0.000 1.123 95 D CA 1.349 55.353 54.000 0.006 0.000 0.690 95 D CB -0.844 39.959 40.800 0.005 0.000 1.059 95 D HN 1.056 nan 8.370 nan 0.000 0.429 96 G N -0.380 108.425 108.800 0.008 0.000 2.166 96 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 96 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 96 G C 0.442 175.349 174.900 0.011 0.000 0.986 96 G CA 0.802 45.907 45.100 0.009 0.000 0.683 96 G HN 0.866 nan 8.290 nan 0.000 0.527 97 T N 0.628 115.190 114.554 0.013 0.000 2.848 97 T HA 0.594 4.944 4.350 0.000 0.000 0.285 97 T C 0.237 174.951 174.700 0.023 0.000 0.995 97 T CA -0.585 61.524 62.100 0.016 0.000 0.970 97 T CB 1.794 70.671 68.868 0.014 0.000 0.976 97 T HN 0.311 nan 8.240 nan 0.000 0.441 98 L N 3.915 125.154 121.223 0.027 0.000 2.319 98 L HA 0.462 4.802 4.340 0.000 0.000 0.280 98 L C 0.409 177.311 176.870 0.052 0.000 1.099 98 L CA -0.254 54.608 54.840 0.038 0.000 0.828 98 L CB 0.356 42.435 42.059 0.034 0.000 1.150 98 L HN 0.257 nan 8.230 nan 0.000 0.442 99 K N 3.298 123.741 120.400 0.071 0.000 2.443 99 K HA 0.295 4.615 4.320 0.000 0.000 0.252 99 K C -1.318 175.379 176.600 0.161 0.000 0.933 99 K CA -0.809 55.532 56.287 0.091 0.000 0.792 99 K CB 2.445 34.980 32.500 0.058 0.000 1.185 99 K HN 0.244 nan 8.250 nan 0.000 0.425 100 Y N 3.722 124.037 120.300 0.025 0.000 2.350 100 Y HA 0.185 4.735 4.550 0.000 0.000 0.340 100 Y C 0.071 175.987 175.900 0.027 0.000 1.006 100 Y CA -0.582 57.536 58.100 0.031 0.000 1.166 100 Y CB 0.564 39.034 38.460 0.016 0.000 1.168 100 Y HN 0.642 nan 8.280 nan 0.000 0.502 101 E N 0.000 120.116 120.200 -0.141 0.000 2.725 101 E HA 0.000 4.350 4.350 0.000 0.000 0.291 101 E CA 0.000 56.230 56.400 -0.284 0.000 0.976 101 E CB 0.000 29.660 29.700 -0.067 0.000 0.812 101 E HN 0.000 nan 8.360 nan 0.000 0.440