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 1tsj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDIPKITTFL XFNNQAEEAV KLYTSLFEDS EIITXAKYGX XXXXDPGTVQ DATA SEQUENCE HSIFTLNGQV FXAIDXXXXX XXXXXXPISL FVTVKDTIEX ERLFNGLKDE DATA SEQUENCE GAILXPKTNX PPYREFAWVQ DKFGVSFQLA LPE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 D N 1.565 121.974 120.400 0.014 0.000 2.308 2 D HA 0.646 5.286 4.640 0.001 0.000 0.242 2 D C -0.432 175.874 176.300 0.010 0.000 1.059 2 D CA -0.542 53.469 54.000 0.019 0.000 0.830 2 D CB 2.076 42.886 40.800 0.017 0.000 1.161 2 D HN 0.598 nan 8.370 nan 0.000 0.494 3 I N -0.834 119.751 120.570 0.026 0.000 2.437 3 I HA 0.529 4.699 4.170 0.001 0.000 0.298 3 I C -2.406 173.723 176.117 0.019 0.000 0.984 3 I CA -2.144 59.165 61.300 0.016 0.000 1.214 3 I CB 1.600 39.629 38.000 0.048 0.000 1.365 3 I HN 0.099 nan 8.210 nan 0.000 0.469 4 P HA 0.177 nan 4.420 nan 0.000 0.272 4 P C 0.632 177.950 177.300 0.031 0.000 1.230 4 P CA -0.232 62.862 63.100 -0.009 0.000 0.788 4 P CB 0.675 32.340 31.700 -0.059 0.000 0.949 5 K N 1.787 122.202 120.400 0.024 0.000 2.127 5 K HA -0.116 4.204 4.320 0.001 0.000 0.208 5 K C 1.150 177.777 176.600 0.046 0.000 1.047 5 K CA 1.607 57.914 56.287 0.033 0.000 0.927 5 K CB -0.937 31.573 32.500 0.016 0.000 0.716 5 K HN 0.591 nan 8.250 nan 0.000 0.450 6 I N 1.090 121.682 120.570 0.036 0.000 2.439 6 I HA 0.217 4.388 4.170 0.001 0.000 0.285 6 I C -0.841 175.285 176.117 0.014 0.000 1.021 6 I CA -0.707 60.623 61.300 0.049 0.000 1.091 6 I CB 2.537 40.563 38.000 0.042 0.000 1.242 6 I HN 0.006 nan 8.210 nan 0.000 0.439 7 T N 3.783 118.385 114.554 0.080 0.000 2.794 7 T HA 0.306 4.657 4.350 0.001 0.000 0.280 7 T C 0.120 174.837 174.700 0.030 0.000 0.987 7 T CA -0.453 61.645 62.100 -0.003 0.000 0.993 7 T CB 1.285 70.199 68.868 0.077 0.000 0.939 7 T HN 0.413 nan 8.240 nan 0.000 0.449 8 T N 3.624 118.104 114.554 -0.123 0.000 2.851 8 T HA 0.350 4.700 4.350 0.001 0.000 0.298 8 T C -0.678 174.104 174.700 0.137 0.000 0.977 8 T CA -0.006 62.106 62.100 0.020 0.000 1.126 8 T CB -0.082 68.791 68.868 0.008 0.000 0.916 8 T HN 0.428 nan 8.240 nan 0.000 0.529 9 F N 4.390 124.369 119.950 0.049 0.000 2.460 9 F HA 0.541 5.068 4.527 0.000 0.000 0.341 9 F C -1.080 174.765 175.800 0.075 0.000 1.130 9 F CA -1.078 56.963 58.000 0.067 0.000 0.962 9 F CB 0.565 39.611 39.000 0.076 0.000 1.171 9 F HN 0.305 nan 8.300 nan 0.000 0.436 13 N N 0.170 119.042 118.700 0.288 0.000 2.093 13 N HA 0.057 4.798 4.740 0.001 0.000 0.191 13 N C -0.269 175.338 175.510 0.160 0.000 1.062 13 N CA 1.315 54.473 53.050 0.180 0.000 0.854 13 N CB -0.002 38.565 38.487 0.134 0.000 1.043 13 N HN 0.455 nan 8.380 nan 0.000 0.438 14 N N 0.201 118.976 118.700 0.124 0.000 2.673 14 N HA 0.164 4.905 4.740 0.001 0.000 0.265 14 N C -1.102 174.427 175.510 0.033 0.000 1.709 14 N CA 0.126 53.231 53.050 0.092 0.000 0.792 14 N CB 1.273 39.805 38.487 0.074 0.000 1.286 14 N HN 0.304 nan 8.380 nan 0.000 0.506 15 Q N -0.565 119.247 119.800 0.019 0.000 2.057 15 Q HA 0.327 4.667 4.340 0.001 0.000 0.216 15 Q C 1.100 176.840 176.000 -0.433 0.000 0.788 15 Q CA -0.176 55.549 55.803 -0.130 0.000 1.053 15 Q CB 1.111 29.821 28.738 -0.048 0.000 1.210 15 Q HN 0.351 nan 8.270 nan 0.000 0.455 16 A N 1.258 123.867 122.820 -0.352 0.000 1.872 16 A HA -0.184 4.136 4.320 0.001 0.000 0.214 16 A C 1.894 179.164 177.584 -0.523 0.000 1.187 16 A CA 1.483 53.168 52.037 -0.586 0.000 0.614 16 A CB -0.169 18.748 19.000 -0.139 0.000 0.826 16 A HN 0.386 nan 8.150 nan 0.000 0.442 17 E N 0.324 120.329 120.200 -0.326 0.000 2.085 17 E HA -0.261 4.090 4.350 0.001 0.000 0.194 17 E C 1.847 178.243 176.600 -0.341 0.000 0.994 17 E CA 1.637 57.862 56.400 -0.293 0.000 0.801 17 E CB -0.147 29.440 29.700 -0.189 0.000 0.743 17 E HN 0.797 nan 8.360 nan 0.000 0.453 18 E N 0.646 120.645 120.200 -0.335 0.000 2.031 18 E HA -0.201 4.150 4.350 0.001 0.000 0.193 18 E C 2.193 178.488 176.600 -0.509 0.000 0.994 18 E CA 1.018 57.211 56.400 -0.344 0.000 0.800 18 E CB -0.323 29.218 29.700 -0.265 0.000 0.752 18 E HN 0.329 nan 8.360 nan 0.000 0.447 19 A N 1.703 124.089 122.820 -0.723 0.000 1.859 19 A HA -0.197 4.124 4.320 0.001 0.000 0.217 19 A C 2.651 179.549 177.584 -1.144 0.000 1.198 19 A CA 1.799 53.217 52.037 -1.031 0.000 0.629 19 A CB -1.147 17.021 19.000 -1.386 0.000 0.830 19 A HN 0.144 nan 8.150 nan 0.000 0.446 20 V N 0.659 120.025 119.914 -0.912 0.000 2.278 20 V HA -0.346 3.774 4.120 0.001 0.000 0.251 20 V C 2.634 178.376 176.094 -0.587 0.000 1.062 20 V CA 2.568 64.343 62.300 -0.874 0.000 1.038 20 V CB -0.694 30.643 31.823 -0.809 0.000 0.646 20 V HN 0.661 nan 8.190 nan 0.000 0.447 21 K N -0.584 119.543 120.400 -0.457 0.000 2.103 21 K HA -0.212 4.108 4.320 0.001 0.000 0.207 21 K C 2.133 178.588 176.600 -0.241 0.000 1.048 21 K CA 1.734 57.850 56.287 -0.285 0.000 0.930 21 K CB -0.208 32.150 32.500 -0.236 0.000 0.716 21 K HN 0.386 nan 8.250 nan 0.000 0.444 22 L N 0.387 121.397 121.223 -0.355 0.000 2.044 22 L HA -0.129 4.211 4.340 0.001 0.000 0.205 22 L C 1.883 178.709 176.870 -0.073 0.000 1.075 22 L CA 1.585 56.266 54.840 -0.266 0.000 0.747 22 L CB -0.489 41.327 42.059 -0.405 0.000 0.903 22 L HN 0.204 nan 8.230 nan 0.000 0.435 23 Y N -1.601 118.670 120.300 -0.049 0.000 2.243 23 Y HA -0.131 4.420 4.550 0.001 0.000 0.293 23 Y C 2.493 178.502 175.900 0.182 0.000 1.124 23 Y CA 0.735 58.901 58.100 0.109 0.000 1.159 23 Y CB -0.691 37.748 38.460 -0.035 0.000 1.008 23 Y HN 0.079 nan 8.280 nan 0.000 0.527 24 T N -0.224 114.423 114.554 0.156 0.000 2.685 24 T HA -0.227 4.124 4.350 0.001 0.000 0.268 24 T C 2.051 176.822 174.700 0.118 0.000 1.034 24 T CA 1.944 64.114 62.100 0.118 0.000 1.149 24 T CB -0.365 68.493 68.868 -0.017 0.000 0.860 24 T HN 0.299 nan 8.240 nan 0.000 0.449 25 S N 0.922 116.660 115.700 0.063 0.000 2.368 25 S HA 0.083 4.553 4.470 0.001 0.000 0.224 25 S C 2.031 176.654 174.600 0.038 0.000 1.029 25 S CA 0.812 59.030 58.200 0.029 0.000 0.988 25 S CB -0.331 62.859 63.200 -0.016 0.000 0.838 25 S HN 0.371 nan 8.310 nan 0.000 0.462 26 L N -0.463 120.798 121.223 0.063 0.000 2.072 26 L HA 0.075 4.415 4.340 0.001 0.000 0.205 26 L C 0.228 177.010 176.870 -0.146 0.000 1.079 26 L CA 0.680 55.485 54.840 -0.059 0.000 0.752 26 L CB -0.311 41.669 42.059 -0.132 0.000 0.906 26 L HN 0.195 nan 8.230 nan 0.000 0.436 27 F N -0.118 119.848 119.950 0.027 0.000 2.371 27 F HA 0.150 4.677 4.527 0.000 0.000 0.329 27 F C 1.486 177.301 175.800 0.025 0.000 1.107 27 F CA -0.415 57.597 58.000 0.020 0.000 1.137 27 F CB 0.694 39.702 39.000 0.013 0.000 1.214 27 F HN -0.121 nan 8.300 nan 0.000 0.536 28 E N 0.452 120.762 120.200 0.183 0.000 2.002 28 E HA -0.164 4.186 4.350 0.001 0.000 0.196 28 E C 0.274 176.947 176.600 0.121 0.000 0.974 28 E CA 0.905 57.371 56.400 0.110 0.000 0.853 28 E CB -0.148 29.597 29.700 0.075 0.000 0.808 28 E HN 0.531 nan 8.360 nan 0.000 0.492 29 D N 1.331 121.802 120.400 0.118 0.000 2.767 29 D HA 0.002 4.643 4.640 0.001 0.000 0.231 29 D C -1.151 175.209 176.300 0.100 0.000 1.105 29 D CA -0.111 53.942 54.000 0.089 0.000 1.024 29 D CB -0.287 40.559 40.800 0.076 0.000 1.123 29 D HN 0.082 nan 8.370 nan 0.000 0.470 30 S N 0.782 116.548 115.700 0.110 0.000 2.599 30 S HA 0.750 5.221 4.470 0.001 0.000 0.287 30 S C -0.669 173.994 174.600 0.106 0.000 1.105 30 S CA -0.935 57.340 58.200 0.126 0.000 0.899 30 S CB 2.534 65.836 63.200 0.171 0.000 1.100 30 S HN 0.277 nan 8.310 nan 0.000 0.482 31 E N 0.884 121.154 120.200 0.118 0.000 2.478 31 E HA 0.287 4.637 4.350 0.001 0.000 0.293 31 E C -1.642 175.024 176.600 0.111 0.000 1.011 31 E CA -0.641 55.810 56.400 0.086 0.000 0.834 31 E CB 1.319 31.057 29.700 0.063 0.000 1.226 31 E HN 0.770 nan 8.360 nan 0.000 0.419 32 I N 5.733 126.342 120.570 0.065 0.000 2.421 32 I HA 0.048 4.218 4.170 0.001 0.000 0.291 32 I C 1.452 177.595 176.117 0.043 0.000 1.089 32 I CA 0.180 61.516 61.300 0.061 0.000 1.354 32 I CB 0.432 38.423 38.000 -0.016 0.000 1.413 32 I HN 0.565 nan 8.210 nan 0.000 0.513 33 I N 3.951 124.554 120.570 0.054 0.000 3.030 33 I HA 0.166 4.337 4.170 0.001 0.000 0.270 33 I C 0.553 176.664 176.117 -0.009 0.000 1.211 33 I CA 1.183 62.494 61.300 0.019 0.000 1.479 33 I CB 0.261 38.272 38.000 0.018 0.000 1.105 33 I HN 0.494 nan 8.210 nan 0.000 0.447 37 K N 1.120 121.446 120.400 -0.124 0.000 2.106 37 K HA 0.496 4.817 4.320 0.001 0.000 0.246 37 K C -0.796 175.711 176.600 -0.155 0.000 0.987 37 K CA -0.305 55.894 56.287 -0.147 0.000 0.904 37 K CB 0.516 32.986 32.500 -0.050 0.000 1.071 37 K HN 0.657 nan 8.250 nan 0.000 0.453 38 Y N 0.172 120.486 120.300 0.023 0.000 2.377 38 Y HA 0.142 4.693 4.550 0.001 0.000 0.330 38 Y C 1.647 177.555 175.900 0.014 0.000 1.108 38 Y CA -0.149 57.964 58.100 0.022 0.000 1.308 38 Y CB 0.632 39.108 38.460 0.027 0.000 1.216 38 Y HN 0.698 nan 8.280 nan 0.000 0.518 46 P HA 0.404 nan 4.420 nan 0.000 0.279 46 P C 0.987 178.351 177.300 0.107 0.000 1.239 46 P CA 0.255 63.429 63.100 0.124 0.000 0.789 46 P CB 1.186 32.928 31.700 0.069 0.000 0.933 47 G N 1.530 110.392 108.800 0.103 0.000 2.253 47 G HA2 -0.224 3.737 3.960 0.001 0.000 0.251 47 G HA3 -0.224 3.737 3.960 0.001 0.000 0.251 47 G C 0.423 175.354 174.900 0.052 0.000 0.998 47 G CA 0.279 45.410 45.100 0.052 0.000 0.621 47 G HN 0.643 nan 8.290 nan 0.000 0.524 48 T N 1.239 115.868 114.554 0.124 0.000 2.856 48 T HA 0.435 4.785 4.350 0.001 0.000 0.306 48 T C 0.812 175.519 174.700 0.010 0.000 1.062 48 T CA 0.135 62.313 62.100 0.131 0.000 1.083 48 T CB 1.928 70.969 68.868 0.288 0.000 0.984 48 T HN 0.486 nan 8.240 nan 0.000 0.542 49 V N 2.860 122.755 119.914 -0.033 0.000 2.555 49 V HA 0.108 4.229 4.120 0.001 0.000 0.286 49 V C 1.264 177.201 176.094 -0.262 0.000 1.044 49 V CA 0.136 62.355 62.300 -0.134 0.000 1.026 49 V CB 1.225 32.996 31.823 -0.087 0.000 0.981 49 V HN 0.935 nan 8.190 nan 0.000 0.480 50 Q N 3.381 122.914 119.800 -0.445 0.000 2.390 50 Q HA 0.111 4.451 4.340 0.001 0.000 0.216 50 Q C 0.505 176.468 176.000 -0.061 0.000 0.916 50 Q CA 0.421 55.910 55.803 -0.523 0.000 0.911 50 Q CB 0.521 28.838 28.738 -0.701 0.000 1.035 50 Q HN 0.855 nan 8.270 nan 0.000 0.541 51 H N -0.374 118.596 119.070 -0.167 0.000 3.083 51 H HA 0.367 4.923 4.556 0.001 0.000 0.339 51 H C -1.986 173.300 175.328 -0.070 0.000 1.020 51 H CA -0.335 55.663 56.048 -0.082 0.000 1.360 51 H CB 2.004 31.729 29.762 -0.062 0.000 1.811 51 H HN 0.057 nan 8.280 nan 0.000 0.493 52 S N 5.270 120.771 115.700 -0.331 0.000 2.538 52 S HA 0.593 5.064 4.470 0.001 0.000 0.288 52 S C -0.877 173.562 174.600 -0.269 0.000 1.108 52 S CA -0.608 57.437 58.200 -0.258 0.000 0.971 52 S CB 0.989 64.147 63.200 -0.070 0.000 1.041 52 S HN 0.525 nan 8.310 nan 0.000 0.483 53 I N 5.405 125.861 120.570 -0.190 0.000 2.447 53 I HA 0.528 4.698 4.170 0.001 0.000 0.287 53 I C -0.990 175.179 176.117 0.086 0.000 1.023 53 I CA -0.738 60.495 61.300 -0.112 0.000 1.083 53 I CB 1.359 39.255 38.000 -0.174 0.000 1.245 53 I HN 0.638 nan 8.210 nan 0.000 0.434 54 F N 2.557 122.485 119.950 -0.036 0.000 2.650 54 F HA 0.778 5.305 4.527 0.001 0.000 0.320 54 F C -0.554 175.296 175.800 0.083 0.000 1.091 54 F CA -0.928 57.075 58.000 0.005 0.000 0.962 54 F CB 1.258 40.249 39.000 -0.015 0.000 1.363 54 F HN 0.104 nan 8.300 nan 0.000 0.482 55 T N 2.540 117.193 114.554 0.165 0.000 2.895 55 T HA 0.736 5.087 4.350 0.001 0.000 0.283 55 T C -0.877 173.924 174.700 0.169 0.000 1.014 55 T CA -0.590 61.586 62.100 0.127 0.000 1.037 55 T CB 1.215 70.141 68.868 0.097 0.000 1.006 55 T HN 0.563 nan 8.240 nan 0.000 0.468 56 L N 3.236 124.535 121.223 0.126 0.000 2.482 56 L HA 0.449 4.790 4.340 0.001 0.000 0.269 56 L C 0.120 177.039 176.870 0.082 0.000 0.967 56 L CA -0.926 53.906 54.840 -0.012 0.000 0.851 56 L CB 1.427 43.176 42.059 -0.517 0.000 1.242 56 L HN 0.734 nan 8.230 nan 0.000 0.404 57 N N 2.748 121.527 118.700 0.131 0.000 2.721 57 N HA -0.217 4.523 4.740 0.001 0.000 0.249 57 N C 1.009 176.578 175.510 0.098 0.000 1.072 57 N CA 1.095 54.222 53.050 0.128 0.000 0.710 57 N CB -0.470 38.104 38.487 0.146 0.000 0.993 57 N HN 1.185 nan 8.380 nan 0.000 0.547 58 G N -0.569 108.284 108.800 0.089 0.000 2.168 58 G HA2 -0.342 3.618 3.960 0.001 0.000 0.263 58 G HA3 -0.342 3.618 3.960 0.001 0.000 0.263 58 G C -0.091 174.837 174.900 0.047 0.000 0.977 58 G CA 0.796 45.933 45.100 0.061 0.000 0.659 58 G HN 0.577 nan 8.290 nan 0.000 0.533 59 Q N -0.328 119.521 119.800 0.082 0.000 2.293 59 Q HA 0.575 4.916 4.340 0.001 0.000 0.261 59 Q C 0.030 176.029 176.000 -0.002 0.000 0.960 59 Q CA -0.880 54.935 55.803 0.020 0.000 0.882 59 Q CB 2.706 31.486 28.738 0.070 0.000 1.275 59 Q HN 0.132 nan 8.270 nan 0.000 0.445 60 V N 4.196 123.991 119.914 -0.198 0.000 2.470 60 V HA 0.195 4.315 4.120 0.001 0.000 0.276 60 V C -0.402 175.327 176.094 -0.608 0.000 1.040 60 V CA 0.452 62.586 62.300 -0.276 0.000 1.008 60 V CB -0.538 31.168 31.823 -0.194 0.000 0.990 60 V HN 0.553 nan 8.190 nan 0.000 0.477 64 I N -2.173 118.391 120.570 -0.011 0.000 3.264 64 I HA 0.958 5.129 4.170 0.001 0.000 0.315 64 I C -0.049 176.211 176.117 0.238 0.000 1.154 64 I CA 0.230 61.592 61.300 0.103 0.000 0.962 64 I CB 1.802 39.896 38.000 0.157 0.000 1.265 64 I HN 2.213 nan 8.210 nan 0.000 0.463 78 I N 0.986 121.627 120.570 0.119 0.000 2.891 78 I HA 0.324 4.495 4.170 0.001 0.000 0.327 78 I C 0.078 176.270 176.117 0.126 0.000 1.479 78 I CA -0.155 61.200 61.300 0.093 0.000 0.856 78 I CB 0.308 38.326 38.000 0.030 0.000 1.750 78 I HN 0.251 nan 8.210 nan 0.000 0.575 79 S N 1.491 117.304 115.700 0.188 0.000 2.737 79 S HA 0.153 4.623 4.470 0.001 0.000 0.249 79 S C -0.041 174.589 174.600 0.049 0.000 1.415 79 S CA 0.055 58.319 58.200 0.108 0.000 0.967 79 S CB 0.434 63.746 63.200 0.187 0.000 0.937 79 S HN 0.442 nan 8.310 nan 0.000 0.574 80 L N 0.878 122.027 121.223 -0.123 0.000 2.333 80 L HA 0.540 4.880 4.340 0.001 0.000 0.280 80 L C -0.760 176.098 176.870 -0.020 0.000 1.004 80 L CA -0.550 54.234 54.840 -0.094 0.000 0.820 80 L CB 1.316 43.204 42.059 -0.284 0.000 1.247 80 L HN 0.754 nan 8.230 nan 0.000 0.416 81 F N 4.691 124.607 119.950 -0.057 0.000 2.347 81 F HA 0.537 5.065 4.527 0.000 0.000 0.366 81 F C -0.542 175.238 175.800 -0.033 0.000 1.107 81 F CA -0.724 57.214 58.000 -0.104 0.000 1.058 81 F CB 1.077 40.050 39.000 -0.045 0.000 1.236 81 F HN 0.062 nan 8.300 nan 0.000 0.456 82 V N 4.958 124.674 119.914 -0.330 0.000 2.333 82 V HA 0.215 4.335 4.120 0.001 0.000 0.274 82 V C 0.160 176.046 176.094 -0.346 0.000 1.028 82 V CA -0.662 61.518 62.300 -0.199 0.000 0.851 82 V CB 0.965 32.751 31.823 -0.062 0.000 1.000 82 V HN 0.758 nan 8.190 nan 0.000 0.456 83 T N 5.322 119.803 114.554 -0.121 0.000 2.743 83 T HA 0.253 4.604 4.350 0.001 0.000 0.290 83 T C 0.194 174.869 174.700 -0.041 0.000 0.908 83 T CA 0.029 62.101 62.100 -0.046 0.000 1.092 83 T CB 0.422 69.352 68.868 0.102 0.000 0.882 83 T HN 0.387 nan 8.240 nan 0.000 0.531 84 V N 3.726 123.596 119.914 -0.073 0.000 2.649 84 V HA 0.411 4.531 4.120 0.001 0.000 0.292 84 V C 1.564 177.649 176.094 -0.015 0.000 1.055 84 V CA -0.151 62.117 62.300 -0.054 0.000 1.023 84 V CB 0.949 32.721 31.823 -0.086 0.000 0.992 84 V HN 0.980 nan 8.190 nan 0.000 0.480 85 K N 2.015 122.409 120.400 -0.010 0.000 2.228 85 K HA 0.069 4.389 4.320 0.001 0.000 0.202 85 K C 0.473 177.075 176.600 0.002 0.000 1.051 85 K CA 1.322 57.610 56.287 0.002 0.000 0.960 85 K CB -0.122 32.378 32.500 0.000 0.000 0.743 85 K HN 0.827 nan 8.250 nan 0.000 0.458 86 D N -4.944 115.452 120.400 -0.006 0.000 2.653 86 D HA 0.387 5.028 4.640 0.001 0.000 0.258 86 D C 1.086 177.378 176.300 -0.014 0.000 1.252 86 D CA 0.244 54.241 54.000 -0.006 0.000 0.777 86 D CB 1.021 41.817 40.800 -0.007 0.000 1.339 86 D HN 0.088 nan 8.370 nan 0.000 0.422 87 T N 0.060 114.607 114.554 -0.013 0.000 2.737 87 T HA -0.163 4.187 4.350 0.001 0.000 0.269 87 T C 1.819 176.504 174.700 -0.023 0.000 1.040 87 T CA 1.865 63.952 62.100 -0.022 0.000 1.142 87 T CB -0.328 nan 68.868 nan 0.000 0.861 87 T HN 0.310 nan 8.240 nan 0.000 0.456 88 I N 1.917 122.478 120.570 -0.017 0.000 2.233 88 I HA 0.193 4.364 4.170 0.001 0.000 0.243 88 I C 2.065 178.173 176.117 -0.015 0.000 1.093 88 I CA 0.803 62.095 61.300 -0.014 0.000 1.380 88 I CB -1.166 36.828 38.000 -0.011 0.000 1.067 88 I HN 0.535 nan 8.210 nan 0.000 0.413 92 R N 1.045 121.554 120.500 0.015 0.000 2.112 92 R HA -0.129 4.211 4.340 0.001 0.000 0.242 92 R C 2.300 178.582 176.300 -0.029 0.000 1.137 92 R CA 1.660 57.756 56.100 -0.008 0.000 0.944 92 R CB -0.371 29.916 30.300 -0.022 0.000 0.857 92 R HN 0.045 nan 8.270 nan 0.000 0.435 93 L N -0.314 120.887 121.223 -0.036 0.000 2.072 93 L HA -0.095 4.246 4.340 0.001 0.000 0.205 93 L C 2.176 178.986 176.870 -0.100 0.000 1.079 93 L CA 1.367 56.149 54.840 -0.096 0.000 0.752 93 L CB -0.733 41.261 42.059 -0.108 0.000 0.906 93 L HN 0.041 nan 8.230 nan 0.000 0.436 94 F N 0.878 120.752 119.950 -0.127 0.000 2.046 94 F HA -0.289 4.239 4.527 0.001 0.000 0.297 94 F C 2.425 178.167 175.800 -0.097 0.000 1.123 94 F CA 1.869 59.802 58.000 -0.112 0.000 1.199 94 F CB -0.327 38.616 39.000 -0.096 0.000 0.972 94 F HN 0.199 nan 8.300 nan 0.000 0.474 95 N N 0.551 119.249 118.700 -0.003 0.000 2.166 95 N HA -0.122 4.618 4.740 0.001 0.000 0.186 95 N C 2.082 177.504 175.510 -0.147 0.000 1.019 95 N CA 1.300 54.310 53.050 -0.067 0.000 0.856 95 N CB -1.211 37.291 38.487 0.024 0.000 0.993 95 N HN 0.504 nan 8.380 nan 0.000 0.426 96 G N 1.236 109.953 108.800 -0.138 0.000 2.421 96 G HA2 -0.149 3.811 3.960 0.001 0.000 0.216 96 G HA3 -0.149 3.811 3.960 0.001 0.000 0.216 96 G C 1.615 176.399 174.900 -0.192 0.000 1.171 96 G CA 0.401 45.414 45.100 -0.145 0.000 0.775 96 G HN 0.244 nan 8.290 nan 0.000 0.543 97 L N 0.396 121.454 121.223 -0.275 0.000 2.307 97 L HA 0.122 4.463 4.340 0.001 0.000 0.211 97 L C 2.690 179.391 176.870 -0.281 0.000 1.099 97 L CA 0.801 55.461 54.840 -0.300 0.000 0.816 97 L CB -0.193 41.613 42.059 -0.422 0.000 0.952 97 L HN 0.170 nan 8.230 nan 0.000 0.455 98 K N 0.721 120.890 120.400 -0.384 0.000 2.362 98 K HA -0.138 4.183 4.320 0.001 0.000 0.200 98 K C 0.260 176.710 176.600 -0.250 0.000 1.046 98 K CA 0.626 56.672 56.287 -0.402 0.000 0.952 98 K CB -0.305 31.820 32.500 -0.624 0.000 0.753 98 K HN 0.204 nan 8.250 nan 0.000 0.466 99 D N 2.079 122.355 120.400 -0.207 0.000 2.531 99 D HA -0.077 4.563 4.640 0.001 0.000 0.239 99 D C 0.102 176.301 176.300 -0.168 0.000 1.144 99 D CA 1.688 55.593 54.000 -0.158 0.000 0.869 99 D CB 0.430 41.151 40.800 -0.132 0.000 1.160 99 D HN 0.400 nan 8.370 nan 0.000 0.484 100 E N 1.513 121.628 120.200 -0.143 0.000 2.604 100 E HA -0.191 4.160 4.350 0.001 0.000 0.255 100 E C 0.434 176.938 176.600 -0.160 0.000 1.164 100 E CA 1.318 57.631 56.400 -0.145 0.000 0.737 100 E CB -1.949 27.654 29.700 -0.163 0.000 1.317 100 E HN 0.713 nan 8.360 nan 0.000 0.417 101 G N -2.155 106.552 108.800 -0.156 0.000 2.509 101 G HA2 0.875 4.835 3.960 0.001 0.000 0.328 101 G HA3 0.875 4.835 3.960 0.001 0.000 0.328 101 G C 0.166 174.991 174.900 -0.125 0.000 1.194 101 G CA 0.120 45.132 45.100 -0.147 0.000 0.967 101 G HN 1.488 nan 8.290 nan 0.000 0.488 102 A N -0.225 122.526 122.820 -0.115 0.000 2.309 102 A HA 0.650 4.971 4.320 0.001 0.000 0.298 102 A C -0.321 177.194 177.584 -0.115 0.000 1.165 102 A CA -0.495 51.476 52.037 -0.109 0.000 0.821 102 A CB 0.422 19.352 19.000 -0.116 0.000 1.102 102 A HN 0.517 nan 8.150 nan 0.000 0.500 103 I N 3.629 124.150 120.570 -0.081 0.000 2.291 103 I HA 0.177 4.347 4.170 0.001 0.000 0.292 103 I C 0.150 176.237 176.117 -0.049 0.000 1.064 103 I CA 0.302 61.584 61.300 -0.030 0.000 1.269 103 I CB 0.504 38.532 38.000 0.047 0.000 1.418 103 I HN 0.556 nan 8.210 nan 0.000 0.485 107 K N 0.499 120.711 120.400 -0.312 0.000 2.436 107 K HA 0.557 4.878 4.320 0.001 0.000 0.282 107 K C -0.402 176.133 176.600 -0.109 0.000 1.044 107 K CA 0.707 56.804 56.287 -0.317 0.000 1.028 107 K CB 0.137 32.337 32.500 -0.499 0.000 0.919 107 K HN 0.363 nan 8.250 nan 0.000 0.474 108 T N 2.125 116.672 114.554 -0.012 0.000 3.105 108 T HA 0.156 4.506 4.350 0.001 0.000 0.321 108 T C -0.708 174.048 174.700 0.094 0.000 1.135 108 T CA -0.917 61.218 62.100 0.059 0.000 1.053 108 T CB 1.208 70.153 68.868 0.129 0.000 1.133 108 T HN 0.661 nan 8.240 nan 0.000 0.463 112 P HA 0.053 nan 4.420 nan 0.000 0.263 112 P C -0.823 176.209 177.300 -0.447 0.000 1.386 112 P CA 0.381 63.247 63.100 -0.390 0.000 0.797 112 P CB -0.036 31.373 31.700 -0.486 0.000 1.381 113 Y N -1.002 119.300 120.300 0.003 0.000 2.361 113 Y HA 0.234 4.785 4.550 0.001 0.000 0.332 113 Y C 2.140 178.062 175.900 0.036 0.000 1.101 113 Y CA -1.008 57.117 58.100 0.042 0.000 1.137 113 Y CB 1.602 40.119 38.460 0.094 0.000 1.207 113 Y HN -0.322 nan 8.280 nan 0.000 0.463 114 R N 1.498 122.115 120.500 0.194 0.000 2.105 114 R HA -0.089 4.251 4.340 0.001 0.000 0.239 114 R C 0.042 176.410 176.300 0.113 0.000 1.135 114 R CA 2.105 58.272 56.100 0.111 0.000 0.967 114 R CB -0.526 29.818 30.300 0.073 0.000 0.861 114 R HN 0.906 nan 8.270 nan 0.000 0.442 115 E N -2.654 117.633 120.200 0.145 0.000 2.390 115 E HA 0.504 4.855 4.350 0.001 0.000 0.280 115 E C -1.955 174.729 176.600 0.139 0.000 0.992 115 E CA -0.767 55.693 56.400 0.098 0.000 0.790 115 E CB 1.557 31.261 29.700 0.007 0.000 1.248 115 E HN 0.160 nan 8.360 nan 0.000 0.447 116 F N 1.837 121.741 119.950 -0.077 0.000 2.628 116 F HA 0.792 5.319 4.527 0.001 0.000 0.309 116 F C -1.931 173.820 175.800 -0.082 0.000 1.108 116 F CA -0.082 57.833 58.000 -0.142 0.000 0.971 116 F CB 1.861 40.792 39.000 -0.114 0.000 1.279 116 F HN 0.600 nan 8.300 nan 0.000 0.441 117 A N 3.430 125.697 122.820 -0.921 0.000 2.587 117 A HA 0.751 5.071 4.320 0.001 0.000 0.293 117 A C -2.691 174.586 177.584 -0.512 0.000 1.087 117 A CA -0.495 51.286 52.037 -0.427 0.000 0.692 117 A CB 1.498 20.439 19.000 -0.098 0.000 1.291 117 A HN 0.819 nan 8.150 nan 0.000 0.407 118 W N 1.694 122.850 121.300 -0.239 0.000 2.756 118 W HA 0.604 5.265 4.660 0.000 0.000 0.333 118 W C -1.986 174.527 176.519 -0.009 0.000 1.025 118 W CA -0.948 56.310 57.345 -0.144 0.000 1.246 118 W CB 1.569 31.028 29.460 -0.001 0.000 1.358 118 W HN 0.544 nan 8.180 nan 0.000 0.444 119 V N 5.375 125.485 119.914 0.328 0.000 2.588 119 V HA 0.339 4.459 4.120 0.001 0.000 0.304 119 V C -0.253 175.898 176.094 0.095 0.000 1.042 119 V CA -0.960 61.383 62.300 0.072 0.000 0.877 119 V CB 1.790 33.573 31.823 -0.066 0.000 0.996 119 V HN 0.434 nan 8.190 nan 0.000 0.425 120 Q N 2.978 122.756 119.800 -0.038 0.000 2.274 120 Q HA 0.365 4.706 4.340 0.001 0.000 0.256 120 Q C -0.390 175.619 176.000 0.014 0.000 0.927 120 Q CA -0.671 55.140 55.803 0.013 0.000 0.939 120 Q CB 1.239 29.929 28.738 -0.079 0.000 1.201 120 Q HN 0.944 nan 8.270 nan 0.000 0.426 121 D N 2.152 122.619 120.400 0.111 0.000 2.433 121 D HA -0.010 4.631 4.640 0.001 0.000 0.255 121 D C 0.671 176.925 176.300 -0.076 0.000 1.226 121 D CA -0.273 53.741 54.000 0.024 0.000 1.015 121 D CB 0.614 41.501 40.800 0.145 0.000 1.091 121 D HN 0.643 nan 8.370 nan 0.000 0.527 122 K N -0.731 119.505 120.400 -0.274 0.000 2.281 122 K HA -0.119 4.202 4.320 0.001 0.000 0.203 122 K C 1.100 177.381 176.600 -0.530 0.000 1.046 122 K CA 1.198 57.209 56.287 -0.460 0.000 0.938 122 K CB -0.547 31.563 32.500 -0.650 0.000 0.737 122 K HN 0.391 nan 8.250 nan 0.000 0.458 123 F N 0.402 120.361 119.950 0.014 0.000 2.727 123 F HA 0.324 4.852 4.527 0.001 0.000 0.302 123 F C 1.410 177.224 175.800 0.024 0.000 1.097 123 F CA 0.167 58.179 58.000 0.020 0.000 1.330 123 F CB 0.978 39.998 39.000 0.034 0.000 1.084 123 F HN 0.312 nan 8.300 nan 0.000 0.578 124 G N 0.235 109.119 108.800 0.140 0.000 2.176 124 G HA2 -0.234 3.727 3.960 0.001 0.000 0.232 124 G HA3 -0.234 3.727 3.960 0.001 0.000 0.232 124 G C -0.055 174.909 174.900 0.106 0.000 0.986 124 G CA -0.091 45.069 45.100 0.100 0.000 0.643 124 G HN 0.114 nan 8.290 nan 0.000 0.522 125 V N 1.540 121.553 119.914 0.164 0.000 2.509 125 V HA 0.634 4.754 4.120 0.001 0.000 0.284 125 V C 0.751 176.862 176.094 0.028 0.000 1.047 125 V CA -0.175 62.164 62.300 0.066 0.000 0.952 125 V CB 1.711 33.584 31.823 0.083 0.000 0.988 125 V HN 0.300 nan 8.190 nan 0.000 0.469 126 S N 4.367 120.027 115.700 -0.066 0.000 2.513 126 S HA 0.653 5.123 4.470 0.001 0.000 0.276 126 S C -0.713 173.764 174.600 -0.204 0.000 1.254 126 S CA -0.172 58.072 58.200 0.074 0.000 1.053 126 S CB 0.254 63.626 63.200 0.285 0.000 0.958 126 S HN 0.445 nan 8.310 nan 0.000 0.491 127 F N 1.963 122.024 119.950 0.186 0.000 2.467 127 F HA 0.370 4.897 4.527 0.000 0.000 0.336 127 F C 0.561 176.361 175.800 -0.001 0.000 1.123 127 F CA -0.729 57.306 58.000 0.058 0.000 0.964 127 F CB 1.426 40.422 39.000 -0.005 0.000 1.136 127 F HN 0.394 nan 8.300 nan 0.000 0.447 128 Q N 4.533 124.244 119.800 -0.148 0.000 2.290 128 Q HA 0.590 4.930 4.340 0.001 0.000 0.259 128 Q C -1.125 174.504 176.000 -0.619 0.000 0.941 128 Q CA -0.633 54.829 55.803 -0.568 0.000 0.912 128 Q CB 2.187 30.455 28.738 -0.784 0.000 1.244 128 Q HN 0.572 nan 8.270 nan 0.000 0.441 129 L N 1.746 122.548 121.223 -0.702 0.000 2.298 129 L HA 0.761 5.102 4.340 0.001 0.000 0.284 129 L C -0.443 176.017 176.870 -0.683 0.000 1.013 129 L CA -0.849 53.656 54.840 -0.557 0.000 0.824 129 L CB 1.228 43.118 42.059 -0.282 0.000 1.221 129 L HN 0.559 nan 8.230 nan 0.000 0.418 130 A N 4.854 127.320 122.820 -0.590 0.000 2.332 130 A HA 0.634 4.954 4.320 0.001 0.000 0.300 130 A C -0.956 176.488 177.584 -0.232 0.000 1.153 130 A CA -0.390 51.336 52.037 -0.518 0.000 0.764 130 A CB 1.274 19.780 19.000 -0.823 0.000 1.174 130 A HN 0.750 nan 8.150 nan 0.000 0.467 131 L N 5.507 126.687 121.223 -0.073 0.000 2.259 131 L HA 0.395 4.736 4.340 0.001 0.000 0.288 131 L C -1.731 175.258 176.870 0.199 0.000 1.051 131 L CA -2.270 52.597 54.840 0.044 0.000 0.824 131 L CB 2.206 44.283 42.059 0.030 0.000 1.206 131 L HN 0.490 nan 8.230 nan 0.000 0.429 132 P HA -0.082 nan 4.420 nan 0.000 0.214 132 P C 0.345 177.728 177.300 0.138 0.000 1.162 132 P CA 1.681 64.939 63.100 0.262 0.000 0.879 132 P CB 0.019 31.835 31.700 0.194 0.000 0.786 133 E N 0.000 120.255 120.200 0.091 0.000 2.725 133 E HA 0.000 4.350 4.350 0.001 0.000 0.291 133 E CA 0.000 56.432 56.400 0.054 0.000 0.976 133 E CB 0.000 nan 29.700 nan 0.000 0.812 133 E HN 0.000 nan 8.360 nan 0.000 0.440