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 2zbh_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.695 174.600 0.158 0.000 1.055 1 S CA 0.000 58.247 58.200 0.079 0.000 1.107 1 S CB 0.000 63.208 63.200 0.014 0.000 0.593 2 L N 1.157 122.490 121.223 0.183 0.000 2.261 2 L HA 0.092 4.431 4.340 -0.001 0.000 0.216 2 L C 2.214 179.207 176.870 0.204 0.000 1.114 2 L CA 1.334 56.331 54.840 0.262 0.000 0.777 2 L CB -1.233 40.963 42.059 0.228 0.000 0.910 2 L HN 0.725 nan 8.230 nan 0.000 0.440 3 L N -1.376 119.917 121.223 0.117 0.000 2.044 3 L HA -0.181 4.158 4.340 -0.001 0.000 0.205 3 L C 2.407 179.331 176.870 0.090 0.000 1.075 3 L CA 1.058 55.946 54.840 0.080 0.000 0.747 3 L CB -0.517 41.562 42.059 0.035 0.000 0.903 3 L HN 0.185 nan 8.230 nan 0.000 0.435 4 E N -0.077 120.149 120.200 0.042 0.000 2.077 4 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 4 E C 1.856 178.608 176.600 0.253 0.000 0.989 4 E CA 1.103 57.542 56.400 0.065 0.000 0.800 4 E CB -0.257 29.220 29.700 -0.372 0.000 0.746 4 E HN 0.238 nan 8.360 nan 0.000 0.452 5 F N 0.807 120.819 119.950 0.103 0.000 2.075 5 F HA -0.025 4.501 4.527 -0.001 0.000 0.297 5 F C 2.216 178.068 175.800 0.087 0.000 1.113 5 F CA 1.673 59.750 58.000 0.128 0.000 1.218 5 F CB -0.950 38.165 39.000 0.192 0.000 0.984 5 F HN 0.064 nan 8.300 nan 0.000 0.472 6 G N -0.189 108.646 108.800 0.059 0.000 2.442 6 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.219 6 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.219 6 G C 1.812 176.698 174.900 -0.023 0.000 1.141 6 G CA 1.012 46.074 45.100 -0.064 0.000 0.763 6 G HN 0.415 nan 8.290 nan 0.000 0.554 7 K N -0.432 120.006 120.400 0.063 0.000 2.025 7 K HA 0.062 4.381 4.320 -0.001 0.000 0.207 7 K C 2.482 179.145 176.600 0.106 0.000 1.049 7 K CA 1.099 57.442 56.287 0.094 0.000 0.933 7 K CB -0.261 32.328 32.500 0.148 0.000 0.714 7 K HN 0.300 nan 8.250 nan 0.000 0.438 8 M N 0.739 120.415 119.600 0.127 0.000 2.073 8 M HA -0.219 4.260 4.480 -0.001 0.000 0.258 8 M C 1.787 178.080 176.300 -0.011 0.000 1.070 8 M CA 1.512 56.849 55.300 0.062 0.000 1.103 8 M CB -0.105 32.505 32.600 0.017 0.000 1.321 8 M HN 0.180 nan 8.290 nan 0.000 0.405 9 I N 0.298 120.797 120.570 -0.119 0.000 2.208 9 I HA -0.279 3.890 4.170 -0.001 0.000 0.245 9 I C 2.392 178.465 176.117 -0.074 0.000 1.097 9 I CA 1.298 62.498 61.300 -0.167 0.000 1.363 9 I CB -1.689 36.099 38.000 -0.353 0.000 1.051 9 I HN 0.403 nan 8.210 nan 0.000 0.413 10 L N 1.295 122.493 121.223 -0.043 0.000 2.017 10 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 10 L C 2.430 179.305 176.870 0.009 0.000 1.073 10 L CA 1.799 56.633 54.840 -0.010 0.000 0.745 10 L CB -0.855 41.205 42.059 0.001 0.000 0.894 10 L HN 0.261 nan 8.230 nan 0.000 0.432 11 E N -0.680 119.540 120.200 0.033 0.000 2.118 11 E HA -0.222 4.127 4.350 -0.001 0.000 0.195 11 E C 1.972 178.593 176.600 0.034 0.000 0.992 11 E CA 1.282 57.711 56.400 0.048 0.000 0.804 11 E CB -0.127 29.631 29.700 0.095 0.000 0.741 11 E HN 0.561 nan 8.360 nan 0.000 0.458 12 E N -0.029 120.185 120.200 0.023 0.000 2.021 12 E HA -0.095 4.254 4.350 -0.001 0.000 0.189 12 E C 2.389 178.998 176.600 0.014 0.000 0.980 12 E CA 1.853 58.263 56.400 0.017 0.000 0.803 12 E CB -0.289 29.417 29.700 0.009 0.000 0.766 12 E HN 0.381 nan 8.360 nan 0.000 0.449 13 T N -2.429 112.129 114.554 0.006 0.000 3.037 13 T HA 0.358 4.707 4.350 -0.001 0.000 0.252 13 T C 1.032 175.723 174.700 -0.015 0.000 1.073 13 T CA 0.709 62.812 62.100 0.005 0.000 1.091 13 T CB 0.478 69.359 68.868 0.022 0.000 0.935 13 T HN 0.331 nan 8.240 nan 0.000 0.488 17 L N 2.043 123.242 121.223 -0.041 0.000 2.292 17 L HA 0.337 4.677 4.340 -0.001 0.000 0.284 17 L C 1.426 178.307 176.870 0.017 0.000 1.065 17 L CA 0.006 54.839 54.840 -0.012 0.000 0.806 17 L CB 1.423 43.474 42.059 -0.014 0.000 1.175 17 L HN 0.985 nan 8.230 nan 0.000 0.431 18 A N 4.165 127.001 122.820 0.026 0.000 1.903 18 A HA -0.142 4.177 4.320 -0.001 0.000 0.219 18 A C 0.824 178.454 177.584 0.076 0.000 1.191 18 A CA 1.539 53.610 52.037 0.058 0.000 0.638 18 A CB -0.602 18.372 19.000 -0.043 0.000 0.823 18 A HN 0.522 nan 8.150 nan 0.000 0.451 19 I N -0.489 120.110 120.570 0.049 0.000 2.354 19 I HA 0.340 4.509 4.170 -0.001 0.000 0.292 19 I C -1.919 174.213 176.117 0.025 0.000 0.989 19 I CA -1.850 59.482 61.300 0.053 0.000 1.188 19 I CB 1.836 39.871 38.000 0.060 0.000 1.342 19 I HN -0.010 nan 8.210 nan 0.000 0.457 20 P HA 0.193 nan 4.420 nan 0.000 0.262 20 P C 0.881 178.199 177.300 0.030 0.000 1.304 20 P CA 0.262 63.386 63.100 0.040 0.000 0.859 20 P CB 0.533 32.256 31.700 0.039 0.000 1.310 21 S N -0.653 115.015 115.700 -0.053 0.000 2.368 21 S HA -0.073 4.396 4.470 -0.001 0.000 0.224 21 S C 0.725 175.126 174.600 -0.331 0.000 1.029 21 S CA 1.148 59.215 58.200 -0.221 0.000 0.988 21 S CB -0.576 62.311 63.200 -0.522 0.000 0.838 21 S HN 0.257 nan 8.310 nan 0.000 0.462 22 Y N 0.518 120.805 120.300 -0.022 0.000 2.641 22 Y HA 0.281 4.829 4.550 -0.004 0.000 0.248 22 Y C 1.944 177.888 175.900 0.073 0.000 1.170 22 Y CA -0.321 57.741 58.100 -0.063 0.000 1.201 22 Y CB 0.103 38.361 38.460 -0.337 0.000 1.232 22 Y HN 0.257 nan 8.280 nan 0.000 0.537 23 S N -1.284 114.539 115.700 0.205 0.000 2.486 23 S HA 0.016 4.485 4.470 -0.001 0.000 0.220 23 S C 1.093 175.826 174.600 0.222 0.000 1.011 23 S CA 0.551 58.876 58.200 0.207 0.000 0.921 23 S CB -0.131 63.162 63.200 0.155 0.000 0.785 23 S HN 0.206 nan 8.310 nan 0.000 0.517 24 S N -0.474 115.358 115.700 0.219 0.000 2.949 24 S HA 0.361 4.830 4.470 -0.001 0.000 0.246 24 S C -0.797 173.938 174.600 0.225 0.000 0.899 24 S CA -0.753 57.573 58.200 0.210 0.000 1.091 24 S CB -0.698 62.593 63.200 0.152 0.000 1.199 24 S HN 0.402 nan 8.310 nan 0.000 0.507 25 Y N 2.538 122.911 120.300 0.121 0.000 2.323 25 Y HA 0.573 5.123 4.550 -0.001 0.000 0.331 25 Y C 1.179 177.114 175.900 0.060 0.000 1.092 25 Y CA 1.159 59.300 58.100 0.070 0.000 1.150 25 Y CB 0.744 39.217 38.460 0.022 0.000 1.200 25 Y HN 0.683 nan 8.280 nan 0.000 0.472 26 G N 2.892 111.525 108.800 -0.277 0.000 2.602 26 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.306 26 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.306 26 G C 0.775 175.651 174.900 -0.041 0.000 1.301 26 G CA 0.308 45.224 45.100 -0.308 0.000 0.974 26 G HN 0.883 nan 8.290 nan 0.000 0.547 27 c N -1.466 117.122 118.600 -0.021 0.000 2.735 27 c HA 0.452 5.021 4.570 -0.001 0.000 0.271 27 c C 1.899 175.821 174.090 -0.280 0.000 1.281 27 c CA 1.159 57.436 56.329 -0.086 0.000 1.719 27 c CB -0.987 41.431 42.510 -0.152 0.000 2.024 27 c HN 0.504 nan 8.230 nan 0.000 0.566 28 Y N -1.321 119.081 120.300 0.171 0.000 2.452 28 Y HA 0.262 4.811 4.550 -0.002 0.000 0.262 28 Y C 1.477 177.522 175.900 0.242 0.000 1.089 28 Y CA -0.459 57.765 58.100 0.206 0.000 1.262 28 Y CB -0.306 38.300 38.460 0.244 0.000 1.236 28 Y HN 0.081 nan 8.280 nan 0.000 0.512 29 c N 2.056 120.900 118.600 0.407 0.000 2.648 29 c HA 0.544 5.114 4.570 -0.001 0.000 0.419 29 c C 1.296 175.591 174.090 0.341 0.000 1.352 29 c CA 0.655 57.224 56.329 0.401 0.000 1.816 29 c CB -0.793 41.976 42.510 0.431 0.000 2.598 29 c HN 0.863 nan 8.230 nan 0.000 0.598 30 G N 2.763 111.766 108.800 0.337 0.000 2.545 30 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.216 30 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.216 30 G C -0.490 174.597 174.900 0.313 0.000 1.314 30 G CA -0.171 45.120 45.100 0.318 0.000 0.906 30 G HN 1.062 nan 8.290 nan 0.000 0.563 31 W N 2.700 124.089 121.300 0.149 0.000 2.476 31 W HA 0.371 5.030 4.660 -0.003 0.000 0.338 31 W C 1.491 178.068 176.519 0.097 0.000 1.328 31 W CA 1.811 59.227 57.345 0.117 0.000 1.300 31 W CB 0.067 29.582 29.460 0.092 0.000 1.252 31 W HN 1.228 nan 8.180 nan 0.000 0.568 32 G N 3.753 112.317 108.800 -0.393 0.000 2.981 32 G HA2 0.288 4.247 3.960 -0.001 0.000 0.199 32 G HA3 0.288 4.247 3.960 -0.001 0.000 0.199 32 G C 0.527 175.326 174.900 -0.168 0.000 1.434 32 G CA 0.849 45.732 45.100 -0.361 0.000 0.800 32 G HN 1.491 nan 8.290 nan 0.000 0.702 33 G N -1.750 106.882 108.800 -0.280 0.000 2.326 33 G HA2 0.519 4.478 3.960 -0.001 0.000 0.478 33 G HA3 0.519 4.478 3.960 -0.001 0.000 0.478 33 G C -1.029 173.650 174.900 -0.368 0.000 1.551 33 G CA 0.214 44.976 45.100 -0.563 0.000 0.946 33 G HN 1.209 nan 8.290 nan 0.000 0.671 34 K N 0.410 120.531 120.400 -0.466 0.000 2.660 34 K HA 0.753 5.072 4.320 -0.001 0.000 0.285 34 K C 0.258 176.839 176.600 -0.032 0.000 0.997 34 K CA 0.324 56.584 56.287 -0.046 0.000 0.861 34 K CB 1.585 34.076 32.500 -0.014 0.000 1.469 34 K HN 2.786 nan 8.250 nan 0.000 0.395 35 G N 0.635 109.509 108.800 0.124 0.000 2.610 35 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.304 35 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.304 35 G C -1.092 173.907 174.900 0.166 0.000 1.309 35 G CA -0.384 44.775 45.100 0.099 0.000 0.906 35 G HN 0.721 nan 8.290 nan 0.000 0.521 36 T N 3.308 117.905 114.554 0.072 0.000 2.780 36 T HA 0.556 4.905 4.350 -0.001 0.000 0.294 36 T C -2.148 172.564 174.700 0.020 0.000 0.949 36 T CA -0.395 61.703 62.100 -0.004 0.000 1.074 36 T CB 1.448 70.293 68.868 -0.040 0.000 0.910 36 T HN 0.494 nan 8.240 nan 0.000 0.501 37 P HA 0.096 nan 4.420 nan 0.000 0.265 37 P C 0.855 178.081 177.300 -0.123 0.000 1.193 37 P CA -0.299 62.790 63.100 -0.018 0.000 0.765 37 P CB 0.656 32.254 31.700 -0.172 0.000 0.823 38 K N 1.707 121.970 120.400 -0.229 0.000 2.116 38 K HA -0.014 4.305 4.320 -0.001 0.000 0.203 38 K C 0.646 176.987 176.600 -0.430 0.000 1.052 38 K CA 1.449 57.468 56.287 -0.446 0.000 0.952 38 K CB -0.213 31.708 32.500 -0.965 0.000 0.729 38 K HN 0.655 nan 8.250 nan 0.000 0.446 39 D N -2.478 117.725 120.400 -0.328 0.000 2.921 39 D HA 0.244 4.883 4.640 -0.001 0.000 0.329 39 D C 0.639 176.906 176.300 -0.055 0.000 1.293 39 D CA -0.155 53.740 54.000 -0.176 0.000 0.964 39 D CB 0.214 40.908 40.800 -0.178 0.000 1.435 39 D HN -0.151 nan 8.370 nan 0.000 0.548 40 A N -0.247 122.572 122.820 -0.001 0.000 1.877 40 A HA -0.091 4.228 4.320 -0.001 0.000 0.216 40 A C 1.989 179.625 177.584 0.086 0.000 1.186 40 A CA 2.570 54.628 52.037 0.035 0.000 0.620 40 A CB -1.419 17.610 19.000 0.047 0.000 0.822 40 A HN 0.614 nan 8.150 nan 0.000 0.443 41 T N -0.409 114.212 114.554 0.112 0.000 2.881 41 T HA -0.127 4.223 4.350 -0.001 0.000 0.270 41 T C 1.559 176.396 174.700 0.228 0.000 1.068 41 T CA 1.696 63.900 62.100 0.174 0.000 1.131 41 T CB -0.320 68.514 68.868 -0.056 0.000 0.871 41 T HN 0.548 nan 8.240 nan 0.000 0.479 42 D N 0.328 120.834 120.400 0.178 0.000 2.249 42 D HA 0.049 4.689 4.640 -0.001 0.000 0.205 42 D C 2.280 178.690 176.300 0.182 0.000 0.962 42 D CA 0.516 54.650 54.000 0.223 0.000 0.860 42 D CB 0.017 40.878 40.800 0.101 0.000 0.955 42 D HN 0.136 nan 8.370 nan 0.000 0.505 43 R N -0.734 119.822 120.500 0.093 0.000 2.115 43 R HA -0.012 4.327 4.340 -0.001 0.000 0.230 43 R C 2.268 178.630 176.300 0.104 0.000 1.111 43 R CA 1.038 57.172 56.100 0.057 0.000 0.976 43 R CB -0.360 29.943 30.300 0.005 0.000 0.870 43 R HN 0.222 nan 8.270 nan 0.000 0.445 44 c N -0.950 117.708 118.600 0.096 0.000 2.429 44 c HA -0.134 4.435 4.570 -0.001 0.000 0.277 44 c C 2.749 176.848 174.090 0.014 0.000 1.262 44 c CA 0.418 56.738 56.329 -0.015 0.000 1.733 44 c CB -0.934 41.511 42.510 -0.109 0.000 2.010 44 c HN 0.647 nan 8.230 nan 0.000 0.483 45 c N 0.018 118.741 118.600 0.205 0.000 2.453 45 c HA -0.111 4.458 4.570 -0.001 0.000 0.277 45 c C 2.448 176.656 174.090 0.195 0.000 1.262 45 c CA 0.981 57.474 56.329 0.274 0.000 1.718 45 c CB -1.640 41.126 42.510 0.428 0.000 2.031 45 c HN 0.681 nan 8.230 nan 0.000 0.480 46 F N 1.750 121.667 119.950 -0.055 0.000 2.126 46 F HA -0.157 4.369 4.527 -0.002 0.000 0.299 46 F C 2.164 177.832 175.800 -0.221 0.000 1.096 46 F CA 1.804 59.586 58.000 -0.364 0.000 1.255 46 F CB -0.451 38.130 39.000 -0.697 0.000 0.997 46 F HN 0.038 nan 8.300 nan 0.000 0.479 47 V N 0.264 120.078 119.914 -0.166 0.000 2.427 47 V HA -0.294 3.825 4.120 -0.001 0.000 0.248 47 V C 2.530 178.464 176.094 -0.267 0.000 1.051 47 V CA 2.199 64.348 62.300 -0.251 0.000 1.048 47 V CB -1.046 30.724 31.823 -0.088 0.000 0.666 47 V HN 0.524 nan 8.190 nan 0.000 0.456 48 H N 0.251 119.135 119.070 -0.310 0.000 2.293 48 H HA -0.201 4.354 4.556 -0.001 0.000 0.300 48 H C 2.202 177.247 175.328 -0.471 0.000 1.082 48 H CA 2.156 57.953 56.048 -0.419 0.000 1.308 48 H CB 0.064 29.594 29.762 -0.387 0.000 1.375 48 H HN 0.385 nan 8.280 nan 0.000 0.495 49 D N 0.036 120.250 120.400 -0.310 0.000 2.116 49 D HA -0.161 4.479 4.640 -0.001 0.000 0.193 49 D C 2.512 178.626 176.300 -0.311 0.000 0.998 49 D CA 1.281 55.122 54.000 -0.265 0.000 0.836 49 D CB -0.729 40.017 40.800 -0.091 0.000 0.951 49 D HN 0.354 nan 8.370 nan 0.000 0.449 50 c N -0.144 118.192 118.600 -0.439 0.000 2.425 50 c HA -0.127 4.442 4.570 -0.001 0.000 0.277 50 c C 3.018 176.944 174.090 -0.274 0.000 1.280 50 c CA 0.049 56.138 56.329 -0.400 0.000 1.744 50 c CB -0.975 41.214 42.510 -0.536 0.000 1.989 50 c HN 0.507 nan 8.230 nan 0.000 0.491 51 c N -0.213 118.201 118.600 -0.310 0.000 2.436 51 c HA -0.119 4.451 4.570 -0.001 0.000 0.277 51 c C 2.640 176.647 174.090 -0.138 0.000 1.241 51 c CA 0.970 57.149 56.329 -0.249 0.000 1.721 51 c CB -1.464 40.847 42.510 -0.331 0.000 2.043 51 c HN 0.648 nan 8.230 nan 0.000 0.472 52 Y N 1.419 121.511 120.300 -0.348 0.000 2.256 52 Y HA -0.031 4.518 4.550 -0.003 0.000 0.288 52 Y C 2.668 178.453 175.900 -0.193 0.000 1.155 52 Y CA 1.263 59.194 58.100 -0.281 0.000 1.203 52 Y CB -1.578 36.705 38.460 -0.295 0.000 0.980 52 Y HN 0.468 nan 8.280 nan 0.000 0.530 53 G N 0.439 109.222 108.800 -0.028 0.000 2.450 53 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.220 53 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.220 53 G C 1.042 175.904 174.900 -0.063 0.000 1.130 53 G CA 0.934 45.998 45.100 -0.061 0.000 0.760 53 G HN 0.620 nan 8.290 nan 0.000 0.557 54 N N 0.023 118.681 118.700 -0.070 0.000 2.378 54 N HA 0.210 4.949 4.740 -0.001 0.000 0.243 54 N C -0.204 175.271 175.510 -0.059 0.000 1.137 54 N CA -0.132 52.880 53.050 -0.063 0.000 0.862 54 N CB 0.239 38.686 38.487 -0.067 0.000 1.116 54 N HN 0.218 nan 8.380 nan 0.000 0.499 55 L N 0.549 121.736 121.223 -0.059 0.000 2.678 55 L HA 0.434 4.773 4.340 -0.001 0.000 0.250 55 L C -2.518 174.310 176.870 -0.070 0.000 1.455 55 L CA -1.629 53.171 54.840 -0.068 0.000 0.823 55 L CB 0.747 42.755 42.059 -0.086 0.000 1.107 55 L HN -0.104 nan 8.230 nan 0.000 0.514 68 P HA -0.163 nan 4.420 nan 0.000 0.216 68 P C 1.252 178.422 177.300 -0.217 0.000 1.157 68 P CA 1.464 64.258 63.100 -0.510 0.000 0.880 68 P CB 0.494 31.265 31.700 -1.549 0.000 0.791 69 K N -0.652 119.659 120.400 -0.148 0.000 2.211 69 K HA -0.046 4.273 4.320 -0.001 0.000 0.203 69 K C 1.977 178.598 176.600 0.035 0.000 1.050 69 K CA 1.744 58.042 56.287 0.019 0.000 0.945 69 K CB -0.170 32.360 32.500 0.049 0.000 0.732 69 K HN 0.276 nan 8.250 nan 0.000 0.451 70 S N -0.939 114.760 115.700 -0.000 0.000 2.593 70 S HA 0.040 4.509 4.470 -0.001 0.000 0.235 70 S C 0.268 174.875 174.600 0.011 0.000 1.059 70 S CA -0.504 57.704 58.200 0.013 0.000 0.953 70 S CB 0.259 63.464 63.200 0.009 0.000 0.897 70 S HN 0.021 nan 8.310 nan 0.000 0.507 71 D N 2.895 123.299 120.400 0.006 0.000 2.383 71 D HA 0.214 4.853 4.640 -0.001 0.000 0.252 71 D C -0.193 176.142 176.300 0.058 0.000 1.166 71 D CA 0.056 54.073 54.000 0.027 0.000 0.879 71 D CB 0.613 41.426 40.800 0.023 0.000 1.164 71 D HN 0.112 nan 8.370 nan 0.000 0.462 72 R N 2.902 123.420 120.500 0.030 0.000 2.459 72 R HA 0.334 4.673 4.340 -0.001 0.000 0.281 72 R C -0.331 175.999 176.300 0.050 0.000 1.050 72 R CA -0.434 55.648 56.100 -0.031 0.000 1.055 72 R CB 0.960 31.235 30.300 -0.041 0.000 1.045 72 R HN 0.525 nan 8.270 nan 0.000 0.495 73 Y N -1.690 118.653 120.300 0.072 0.000 2.669 73 Y HA 0.588 5.140 4.550 0.003 0.000 0.335 73 Y C -0.803 175.165 175.900 0.113 0.000 1.116 73 Y CA -1.370 56.776 58.100 0.077 0.000 1.081 73 Y CB 1.279 39.783 38.460 0.074 0.000 1.297 73 Y HN 0.121 nan 8.280 nan 0.000 0.484 74 K N 1.346 121.964 120.400 0.363 0.000 2.259 74 K HA 0.437 4.757 4.320 -0.001 0.000 0.252 74 K C -1.856 174.972 176.600 0.379 0.000 0.936 74 K CA -0.744 55.687 56.287 0.240 0.000 0.810 74 K CB 2.505 35.072 32.500 0.111 0.000 1.143 74 K HN 0.932 nan 8.250 nan 0.000 0.427 75 Y N -0.618 119.785 120.300 0.171 0.000 2.544 75 Y HA 0.525 5.076 4.550 0.001 0.000 0.342 75 Y C -0.992 174.961 175.900 0.088 0.000 1.062 75 Y CA -1.235 56.953 58.100 0.147 0.000 1.023 75 Y CB 1.384 39.971 38.460 0.212 0.000 1.308 75 Y HN 0.541 nan 8.280 nan 0.000 0.457 76 K N 1.852 122.325 120.400 0.122 0.000 2.331 76 K HA 0.749 5.069 4.320 -0.001 0.000 0.238 76 K C -1.082 175.600 176.600 0.137 0.000 1.058 76 K CA -1.386 54.915 56.287 0.024 0.000 0.871 76 K CB 1.900 34.413 32.500 0.020 0.000 1.292 76 K HN 0.627 nan 8.250 nan 0.000 0.470 77 R N 1.092 121.638 120.500 0.077 0.000 2.435 77 R HA 0.283 4.622 4.340 -0.001 0.000 0.308 77 R C -1.240 175.094 176.300 0.056 0.000 0.975 77 R CA -0.756 55.401 56.100 0.095 0.000 0.867 77 R CB 1.839 32.192 30.300 0.088 0.000 1.171 77 R HN 0.436 nan 8.270 nan 0.000 0.470 78 V N 4.692 124.638 119.914 0.054 0.000 2.221 78 V HA 0.064 4.183 4.120 -0.001 0.000 0.258 78 V C -0.143 175.970 176.094 0.031 0.000 1.179 78 V CA -0.680 61.642 62.300 0.036 0.000 1.022 78 V CB -0.250 31.592 31.823 0.032 0.000 1.228 78 V HN 0.770 nan 8.190 nan 0.000 0.487 79 N N 4.409 123.125 118.700 0.028 0.000 2.608 79 N HA -0.191 4.548 4.740 -0.001 0.000 0.273 79 N C 1.102 176.629 175.510 0.027 0.000 1.133 79 N CA 1.530 54.594 53.050 0.024 0.000 0.726 79 N CB -1.023 37.475 38.487 0.018 0.000 0.890 79 N HN 1.103 nan 8.380 nan 0.000 0.548 80 G N -1.260 107.561 108.800 0.035 0.000 2.812 80 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.219 80 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.219 80 G C 0.401 175.328 174.900 0.046 0.000 1.275 80 G CA 0.420 45.542 45.100 0.037 0.000 0.769 80 G HN 1.480 nan 8.290 nan 0.000 0.527 81 A N 0.845 123.690 122.820 0.041 0.000 2.520 81 A HA 0.538 4.857 4.320 -0.001 0.000 0.245 81 A C 0.339 177.965 177.584 0.071 0.000 1.072 81 A CA 0.498 52.561 52.037 0.043 0.000 0.761 81 A CB -0.043 18.976 19.000 0.031 0.000 1.004 81 A HN 0.962 nan 8.150 nan 0.000 0.499 82 I N 2.631 123.239 120.570 0.064 0.000 2.416 82 I HA 0.270 4.440 4.170 -0.001 0.000 0.288 82 I C -0.044 176.126 176.117 0.088 0.000 1.051 82 I CA 0.417 61.778 61.300 0.103 0.000 1.375 82 I CB 1.269 39.271 38.000 0.004 0.000 1.407 82 I HN 0.245 nan 8.210 nan 0.000 0.516 83 V N 6.155 126.158 119.914 0.148 0.000 2.409 83 V HA 0.243 4.363 4.120 -0.001 0.000 0.290 83 V C -0.434 175.746 176.094 0.144 0.000 1.017 83 V CA -0.693 61.669 62.300 0.103 0.000 0.841 83 V CB 1.489 33.360 31.823 0.080 0.000 1.003 83 V HN 0.829 nan 8.190 nan 0.000 0.426 84 c N 5.068 123.720 118.600 0.086 0.000 2.627 84 c HA 0.268 4.837 4.570 -0.001 0.000 0.404 84 c C 0.969 175.108 174.090 0.082 0.000 1.340 84 c CA -0.561 55.821 56.329 0.089 0.000 1.758 84 c CB -1.017 41.477 42.510 -0.025 0.000 2.501 84 c HN 0.799 nan 8.230 nan 0.000 0.588 85 E N 1.736 122.009 120.200 0.121 0.000 2.345 85 E HA 0.193 4.542 4.350 -0.001 0.000 0.259 85 E C 0.158 176.796 176.600 0.063 0.000 1.117 85 E CA -0.514 55.936 56.400 0.083 0.000 0.913 85 E CB 0.971 30.724 29.700 0.088 0.000 1.057 85 E HN 0.560 nan 8.360 nan 0.000 0.432 89 T N -1.403 113.164 114.554 0.021 0.000 2.788 89 T HA 0.457 4.806 4.350 -0.001 0.000 0.280 89 T C 1.881 176.579 174.700 -0.004 0.000 0.984 89 T CA 1.057 63.161 62.100 0.007 0.000 0.972 89 T CB 1.347 70.220 68.868 0.007 0.000 1.039 89 T HN 1.612 nan 8.240 nan 0.000 0.530 90 S N -0.839 114.853 115.700 -0.013 0.000 2.423 90 S HA -0.108 4.361 4.470 -0.001 0.000 0.231 90 S C 2.043 176.622 174.600 -0.035 0.000 1.014 90 S CA 0.777 58.962 58.200 -0.025 0.000 0.965 90 S CB -1.211 61.974 63.200 -0.025 0.000 0.785 90 S HN 0.751 nan 8.310 nan 0.000 0.495 91 c N 1.503 120.085 118.600 -0.031 0.000 2.466 91 c HA 0.113 4.682 4.570 -0.001 0.000 0.278 91 c C 2.791 176.854 174.090 -0.045 0.000 1.288 91 c CA 0.920 57.222 56.329 -0.043 0.000 1.722 91 c CB -1.211 41.276 42.510 -0.038 0.000 2.017 91 c HN 0.704 nan 8.230 nan 0.000 0.488 92 E N 0.901 121.094 120.200 -0.011 0.000 2.106 92 E HA -0.157 4.192 4.350 -0.001 0.000 0.192 92 E C 1.824 178.376 176.600 -0.079 0.000 0.984 92 E CA 1.089 57.499 56.400 0.017 0.000 0.806 92 E CB -0.124 29.633 29.700 0.095 0.000 0.750 92 E HN 0.587 nan 8.360 nan 0.000 0.458 93 N N 0.854 119.515 118.700 -0.066 0.000 2.084 93 N HA -0.127 4.612 4.740 -0.001 0.000 0.190 93 N C 1.669 177.089 175.510 -0.149 0.000 1.030 93 N CA 1.100 54.091 53.050 -0.098 0.000 0.849 93 N CB -0.246 38.207 38.487 -0.055 0.000 1.012 93 N HN 0.106 nan 8.380 nan 0.000 0.423 94 R N 0.182 120.612 120.500 -0.117 0.000 2.148 94 R HA 0.089 4.428 4.340 -0.001 0.000 0.227 94 R C 1.842 178.054 176.300 -0.146 0.000 1.103 94 R CA 0.530 56.559 56.100 -0.118 0.000 0.983 94 R CB -0.049 30.199 30.300 -0.087 0.000 0.874 94 R HN 0.194 nan 8.270 nan 0.000 0.451 95 I N 0.221 120.687 120.570 -0.174 0.000 2.233 95 I HA -0.269 3.900 4.170 -0.001 0.000 0.243 95 I C 2.592 178.511 176.117 -0.330 0.000 1.093 95 I CA 0.831 62.032 61.300 -0.165 0.000 1.380 95 I CB -1.097 36.829 38.000 -0.123 0.000 1.067 95 I HN 0.292 nan 8.210 nan 0.000 0.413 96 c N 1.603 119.806 118.600 -0.662 0.000 2.393 96 c HA -0.202 4.367 4.570 -0.001 0.000 0.276 96 c C 2.782 176.619 174.090 -0.422 0.000 1.215 96 c CA 1.172 56.933 56.329 -0.948 0.000 1.743 96 c CB -0.850 41.127 42.510 -0.890 0.000 2.044 96 c HN 0.451 nan 8.230 nan 0.000 0.464 97 E N -0.199 119.834 120.200 -0.278 0.000 2.118 97 E HA -0.183 4.166 4.350 -0.001 0.000 0.195 97 E C 2.279 178.779 176.600 -0.166 0.000 0.992 97 E CA 1.552 57.843 56.400 -0.182 0.000 0.804 97 E CB -0.757 28.861 29.700 -0.137 0.000 0.741 97 E HN 0.781 nan 8.360 nan 0.000 0.458 98 c N 1.121 119.619 118.600 -0.169 0.000 2.462 98 c HA -0.121 4.448 4.570 -0.001 0.000 0.278 98 c C 2.295 176.311 174.090 -0.125 0.000 1.253 98 c CA 0.648 56.875 56.329 -0.170 0.000 1.713 98 c CB -0.752 41.632 42.510 -0.211 0.000 2.049 98 c HN 0.408 nan 8.230 nan 0.000 0.477 99 D N 0.620 120.923 120.400 -0.161 0.000 2.097 99 D HA -0.148 4.492 4.640 -0.001 0.000 0.195 99 D C 2.105 178.328 176.300 -0.129 0.000 0.989 99 D CA 1.141 54.971 54.000 -0.283 0.000 0.827 99 D CB -0.538 40.120 40.800 -0.237 0.000 0.966 99 D HN 0.520 nan 8.370 nan 0.000 0.456 100 K N 0.701 121.017 120.400 -0.141 0.000 2.034 100 K HA -0.201 4.118 4.320 -0.001 0.000 0.214 100 K C 2.006 178.529 176.600 -0.127 0.000 1.051 100 K CA 1.721 57.930 56.287 -0.129 0.000 0.931 100 K CB -0.164 32.250 32.500 -0.142 0.000 0.715 100 K HN 0.055 nan 8.250 nan 0.000 0.446 101 A N 0.627 123.363 122.820 -0.140 0.000 1.972 101 A HA -0.085 4.234 4.320 -0.001 0.000 0.219 101 A C 2.246 179.688 177.584 -0.236 0.000 1.169 101 A CA 1.851 53.795 52.037 -0.154 0.000 0.635 101 A CB -0.644 18.275 19.000 -0.136 0.000 0.810 101 A HN 0.539 nan 8.150 nan 0.000 0.446 102 A N -0.225 122.412 122.820 -0.305 0.000 1.929 102 A HA 0.264 4.583 4.320 -0.001 0.000 0.216 102 A C 2.481 179.614 177.584 -0.752 0.000 1.176 102 A CA 1.710 53.369 52.037 -0.630 0.000 0.628 102 A CB -0.925 17.630 19.000 -0.742 0.000 0.816 102 A HN 0.969 nan 8.150 nan 0.000 0.444 103 A N 0.169 122.812 122.820 -0.295 0.000 1.883 103 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 103 A C 2.129 179.638 177.584 -0.125 0.000 1.186 103 A CA 1.634 53.586 52.037 -0.141 0.000 0.624 103 A CB -0.626 18.349 19.000 -0.042 0.000 0.822 103 A HN 0.486 nan 8.150 nan 0.000 0.444 104 I N -1.043 119.447 120.570 -0.135 0.000 2.142 104 I HA -0.290 3.879 4.170 -0.001 0.000 0.240 104 I C 2.688 178.750 176.117 -0.091 0.000 1.078 104 I CA 1.294 62.542 61.300 -0.086 0.000 1.343 104 I CB -0.446 37.505 38.000 -0.080 0.000 1.046 104 I HN 0.545 nan 8.210 nan 0.000 0.405 105 c N 0.826 119.318 118.600 -0.180 0.000 2.403 105 c HA -0.230 4.339 4.570 -0.001 0.000 0.277 105 c C 2.796 176.862 174.090 -0.040 0.000 1.248 105 c CA 0.797 57.033 56.329 -0.154 0.000 1.762 105 c CB -1.144 41.210 42.510 -0.260 0.000 2.014 105 c HN 0.412 nan 8.230 nan 0.000 0.486 106 F N 1.321 121.203 119.950 -0.114 0.000 2.084 106 F HA 0.037 4.562 4.527 -0.003 0.000 0.296 106 F C 2.524 178.291 175.800 -0.055 0.000 1.111 106 F CA 1.807 59.726 58.000 -0.134 0.000 1.224 106 F CB -1.489 37.291 39.000 -0.367 0.000 0.991 106 F HN 0.158 nan 8.300 nan 0.000 0.471 107 R N 1.076 121.658 120.500 0.137 0.000 2.096 107 R HA -0.247 4.092 4.340 -0.001 0.000 0.240 107 R C 2.120 178.461 176.300 0.069 0.000 1.139 107 R CA 2.112 58.258 56.100 0.076 0.000 0.952 107 R CB -1.079 29.242 30.300 0.035 0.000 0.854 107 R HN 0.433 nan 8.270 nan 0.000 0.436 108 Q N -0.616 119.217 119.800 0.054 0.000 2.364 108 Q HA -0.071 4.268 4.340 -0.001 0.000 0.209 108 Q C 0.201 176.239 176.000 0.063 0.000 0.977 108 Q CA 1.495 57.324 55.803 0.043 0.000 0.885 108 Q CB 0.119 28.867 28.738 0.018 0.000 0.941 108 Q HN 0.419 nan 8.270 nan 0.000 0.464 109 N N -0.318 118.441 118.700 0.099 0.000 2.235 109 N HA 0.104 4.844 4.740 -0.001 0.000 0.231 109 N C 0.839 176.434 175.510 0.142 0.000 1.177 109 N CA -0.025 53.094 53.050 0.114 0.000 0.874 109 N CB 0.535 39.098 38.487 0.127 0.000 1.097 109 N HN 0.250 nan 8.380 nan 0.000 0.518 110 L N 0.872 122.172 121.223 0.128 0.000 2.013 110 L HA -0.215 4.124 4.340 -0.001 0.000 0.212 110 L C 1.901 178.851 176.870 0.133 0.000 1.073 110 L CA 1.180 56.094 54.840 0.123 0.000 0.753 110 L CB -0.323 41.774 42.059 0.064 0.000 0.890 110 L HN 0.168 nan 8.230 nan 0.000 0.432 111 N N -0.419 118.340 118.700 0.098 0.000 2.184 111 N HA -0.194 4.546 4.740 -0.001 0.000 0.190 111 N C 1.632 177.208 175.510 0.110 0.000 1.011 111 N CA 2.139 55.242 53.050 0.088 0.000 0.867 111 N CB -0.450 38.076 38.487 0.065 0.000 0.993 111 N HN 0.510 nan 8.380 nan 0.000 0.433 112 T N -3.746 110.884 114.554 0.126 0.000 3.105 112 T HA 0.039 4.388 4.350 -0.001 0.000 0.253 112 T C 0.471 175.277 174.700 0.176 0.000 1.047 112 T CA -0.574 61.603 62.100 0.129 0.000 0.944 112 T CB -0.610 68.318 68.868 0.101 0.000 1.016 112 T HN 0.128 nan 8.240 nan 0.000 0.544 113 Y N 2.744 123.093 120.300 0.083 0.000 2.729 113 Y HA 0.351 4.902 4.550 0.001 0.000 0.331 113 Y C 0.240 176.246 175.900 0.178 0.000 1.208 113 Y CA 0.003 58.156 58.100 0.088 0.000 1.521 113 Y CB 0.190 38.632 38.460 -0.030 0.000 1.233 113 Y HN 0.192 nan 8.280 nan 0.000 0.539 114 S N 5.501 121.182 115.700 -0.033 0.000 2.473 114 S HA 0.312 4.781 4.470 -0.001 0.000 0.307 114 S C 0.552 175.075 174.600 -0.128 0.000 1.094 114 S CA -0.903 57.309 58.200 0.020 0.000 1.070 114 S CB 1.091 64.365 63.200 0.123 0.000 1.019 114 S HN 0.862 nan 8.310 nan 0.000 0.480 115 K N 2.652 123.028 120.400 -0.041 0.000 2.439 115 K HA -0.040 4.279 4.320 -0.001 0.000 0.197 115 K C 1.880 178.394 176.600 -0.142 0.000 1.041 115 K CA 0.577 56.842 56.287 -0.036 0.000 0.970 115 K CB 0.040 32.575 32.500 0.059 0.000 0.773 115 K HN 0.603 nan 8.250 nan 0.000 0.479 116 K N 0.352 120.610 120.400 -0.237 0.000 2.209 116 K HA -0.173 4.147 4.320 -0.001 0.000 0.204 116 K C 0.882 177.204 176.600 -0.464 0.000 1.048 116 K CA 1.405 57.477 56.287 -0.358 0.000 0.940 116 K CB -0.005 32.207 32.500 -0.480 0.000 0.729 116 K HN 0.113 nan 8.250 nan 0.000 0.451 117 Y N 0.505 120.589 120.300 -0.360 0.000 2.466 117 Y HA 0.246 4.795 4.550 -0.002 0.000 0.272 117 Y C 0.581 176.112 175.900 -0.614 0.000 1.169 117 Y CA -0.139 57.584 58.100 -0.628 0.000 1.285 117 Y CB 0.030 37.754 38.460 -1.227 0.000 1.078 117 Y HN -0.040 nan 8.280 nan 0.000 0.523 118 M N 0.368 119.808 119.600 -0.266 0.000 2.243 118 M HA 0.063 4.543 4.480 -0.001 0.000 0.341 118 M C 0.582 176.894 176.300 0.020 0.000 1.130 118 M CA 0.293 55.553 55.300 -0.066 0.000 1.162 118 M CB 0.436 33.057 32.600 0.036 0.000 1.497 118 M HN 0.177 nan 8.290 nan 0.000 0.456 119 L N 1.587 122.853 121.223 0.072 0.000 3.737 119 L HA -0.279 4.061 4.340 -0.001 0.000 0.418 119 L C -0.609 176.329 176.870 0.114 0.000 1.216 119 L CA 0.019 54.909 54.840 0.084 0.000 0.915 119 L CB -2.121 39.966 42.059 0.046 0.000 1.834 119 L HN 0.595 nan 8.230 nan 0.000 0.943 120 Y N 2.614 122.907 120.300 -0.011 0.000 2.526 120 Y HA 0.247 4.796 4.550 -0.002 0.000 0.330 120 Y C -1.083 174.846 175.900 0.048 0.000 1.156 120 Y CA -1.839 56.262 58.100 0.002 0.000 1.419 120 Y CB 0.587 39.048 38.460 0.002 0.000 1.250 120 Y HN 0.021 nan 8.280 nan 0.000 0.540 121 P HA 0.022 nan 4.420 nan 0.000 0.275 121 P C -0.221 177.120 177.300 0.069 0.000 1.228 121 P CA -0.305 62.801 63.100 0.011 0.000 0.786 121 P CB 0.698 32.479 31.700 0.134 0.000 0.927 125 L N 1.515 122.238 121.223 -0.833 0.000 2.599 125 L HA 0.196 4.535 4.340 -0.001 0.000 0.230 125 L C 0.169 176.960 176.870 -0.132 0.000 1.141 125 L CA 0.189 54.615 54.840 -0.690 0.000 0.877 125 L CB 0.039 41.625 42.059 -0.789 0.000 1.009 125 L HN 0.338 nan 8.230 nan 0.000 0.447 126 c N 1.465 120.045 118.600 -0.034 0.000 2.183 126 c HA 0.260 4.829 4.570 -0.001 0.000 0.409 126 c C 0.734 174.829 174.090 0.008 0.000 1.022 126 c CA -0.684 55.667 56.329 0.037 0.000 1.367 126 c CB -1.220 41.313 42.510 0.037 0.000 1.650 126 c HN 0.111 nan 8.230 nan 0.000 0.499 127 K N 1.577 121.977 120.400 -0.000 0.000 2.156 127 K HA 0.806 5.125 4.320 -0.001 0.000 0.250 127 K C 0.339 176.948 176.600 0.015 0.000 0.955 127 K CA 0.856 57.146 56.287 0.005 0.000 0.855 127 K CB 1.189 33.680 32.500 -0.015 0.000 1.101 127 K HN 0.836 nan 8.250 nan 0.000 0.434 128 G N 1.318 110.130 108.800 0.020 0.000 2.592 128 G HA2 0.022 3.981 3.960 -0.001 0.000 0.684 128 G HA3 0.022 3.981 3.960 -0.001 0.000 0.684 128 G C -1.545 173.373 174.900 0.030 0.000 1.291 128 G CA -0.369 44.742 45.100 0.017 0.000 0.891 128 G HN 0.681 nan 8.290 nan 0.000 0.544 129 E N -1.390 118.823 120.200 0.023 0.000 2.288 129 E HA 0.824 5.173 4.350 -0.001 0.000 0.268 129 E C -1.417 175.195 176.600 0.019 0.000 0.885 129 E CA -0.831 55.592 56.400 0.038 0.000 0.767 129 E CB 1.802 31.524 29.700 0.037 0.000 1.220 129 E HN 1.269 nan 8.360 nan 0.000 0.427 130 L N 2.817 124.070 121.223 0.050 0.000 2.562 130 L HA 0.465 4.804 4.340 -0.001 0.000 0.266 130 L C -1.029 175.937 176.870 0.160 0.000 0.949 130 L CA -0.274 54.572 54.840 0.011 0.000 0.879 130 L CB 1.495 43.426 42.059 -0.212 0.000 1.278 130 L HN 0.562 nan 8.230 nan 0.000 0.404 133 c N 0.000 118.668 118.600 0.114 0.000 2.653 133 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 133 c CA 0.000 56.321 56.329 -0.013 0.000 1.963 133 c CB 0.000 42.405 42.510 -0.174 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568