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 1k5j_1_B DATA FIRST_RESID 16 DATA SEQUENCE SLIWGCELNE QNKTFEFKXX XXXXXXEHQL ALRTVCLGDK AKDEFHIVEI DATA SEQUENCE VTQEEGAEKS VPIATLKPSI LPMATMVGIE LTPPVTFRLK AGSGPLYISG DATA SEQUENCE QHVA 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 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.608 174.600 0.014 0.000 1.055 16 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 16 S CB 0.000 63.207 63.200 0.012 0.000 0.593 17 L N 5.966 127.216 121.223 0.045 0.000 2.439 17 L HA 0.684 5.024 4.340 -0.001 0.000 0.270 17 L C -0.239 176.727 176.870 0.159 0.000 0.972 17 L CA -0.648 54.245 54.840 0.089 0.000 0.836 17 L CB 1.687 43.802 42.059 0.093 0.000 1.255 17 L HN 0.783 nan 8.230 nan 0.000 0.404 18 I N 1.532 122.179 120.570 0.128 0.000 2.710 18 I HA 0.293 4.463 4.170 -0.001 0.000 0.286 18 I C -0.989 175.266 176.117 0.230 0.000 1.181 18 I CA 0.234 61.619 61.300 0.143 0.000 1.430 18 I CB 0.489 38.531 38.000 0.069 0.000 1.367 18 I HN 0.856 nan 8.210 nan 0.000 0.577 19 W N 6.302 127.600 121.300 -0.004 0.000 2.975 19 W HA 0.801 5.461 4.660 0.000 0.000 0.342 19 W C -0.823 175.635 176.519 -0.102 0.000 1.168 19 W CA -0.318 57.011 57.345 -0.026 0.000 1.141 19 W CB 1.903 31.344 29.460 -0.032 0.000 1.445 19 W HN 0.884 nan 8.180 nan 0.000 0.560 20 G N 0.893 108.927 108.800 -1.276 0.000 2.556 20 G HA2 0.539 4.499 3.960 -0.001 0.000 0.294 20 G HA3 0.539 4.499 3.960 -0.001 0.000 0.294 20 G C -1.672 172.303 174.900 -1.541 0.000 1.516 20 G CA -0.235 44.064 45.100 -1.335 0.000 0.824 20 G HN 1.387 nan 8.290 nan 0.000 0.535 21 C N -0.360 118.186 119.300 -1.257 0.000 3.241 21 C HA 0.926 5.386 4.460 -0.001 0.000 0.312 21 C C -0.782 173.914 174.990 -0.490 0.000 1.350 21 C CA -0.941 57.456 59.018 -1.036 0.000 1.415 21 C CB 1.455 28.193 27.740 -1.669 0.000 1.770 21 C HN 1.122 nan 8.230 nan 0.000 0.466 22 E N 1.221 121.239 120.200 -0.304 0.000 2.199 22 E HA 0.757 5.106 4.350 -0.001 0.000 0.269 22 E C -1.591 174.946 176.600 -0.106 0.000 0.899 22 E CA -0.597 55.717 56.400 -0.142 0.000 0.772 22 E CB 1.441 31.131 29.700 -0.016 0.000 1.155 22 E HN 0.768 nan 8.360 nan 0.000 0.408 23 L N 3.976 125.128 121.223 -0.117 0.000 2.346 23 L HA 0.579 4.918 4.340 -0.001 0.000 0.274 23 L C -0.542 176.301 176.870 -0.046 0.000 1.007 23 L CA -0.894 53.935 54.840 -0.018 0.000 0.818 23 L CB 1.652 43.728 42.059 0.028 0.000 1.284 23 L HN 0.703 nan 8.230 nan 0.000 0.424 24 N N -0.868 117.833 118.700 0.001 0.000 3.106 24 N HA 0.130 4.870 4.740 -0.001 0.000 0.253 24 N C 0.056 175.576 175.510 0.016 0.000 1.506 24 N CA -0.942 52.107 53.050 -0.002 0.000 0.876 24 N CB 0.764 39.238 38.487 -0.021 0.000 1.452 24 N HN 0.482 nan 8.380 nan 0.000 0.542 25 E N -1.195 119.010 120.200 0.009 0.000 2.097 25 E HA -0.321 4.029 4.350 -0.001 0.000 0.196 25 E C 2.011 178.619 176.600 0.014 0.000 1.000 25 E CA 2.816 59.219 56.400 0.006 0.000 0.804 25 E CB -0.144 29.555 29.700 -0.001 0.000 0.740 25 E HN 0.639 nan 8.360 nan 0.000 0.454 26 Q N 0.518 120.328 119.800 0.017 0.000 2.049 26 Q HA -0.038 4.301 4.340 -0.001 0.000 0.198 26 Q C 0.894 176.914 176.000 0.034 0.000 0.971 26 Q CA 1.487 57.304 55.803 0.022 0.000 0.833 26 Q CB -0.322 28.428 28.738 0.021 0.000 0.896 26 Q HN 0.207 nan 8.270 nan 0.000 0.434 27 N N 0.381 119.108 118.700 0.045 0.000 2.898 27 N HA 0.211 4.951 4.740 -0.001 0.000 0.245 27 N C -0.314 175.245 175.510 0.082 0.000 1.185 27 N CA -0.179 52.912 53.050 0.069 0.000 0.879 27 N CB 1.279 39.822 38.487 0.092 0.000 1.157 27 N HN 0.432 nan 8.380 nan 0.000 0.503 28 K N -0.142 120.300 120.400 0.071 0.000 2.362 28 K HA 0.016 4.335 4.320 -0.001 0.000 0.200 28 K C 0.263 176.935 176.600 0.119 0.000 1.046 28 K CA 0.823 57.157 56.287 0.078 0.000 0.952 28 K CB 0.257 32.791 32.500 0.056 0.000 0.753 28 K HN 0.208 nan 8.250 nan 0.000 0.466 29 T N 0.187 114.823 114.554 0.137 0.000 2.876 29 T HA 0.444 4.794 4.350 -0.001 0.000 0.289 29 T C -1.529 173.331 174.700 0.267 0.000 1.014 29 T CA -0.579 61.629 62.100 0.181 0.000 0.986 29 T CB 1.377 70.309 68.868 0.107 0.000 1.021 29 T HN -0.009 nan 8.240 nan 0.000 0.458 30 F N 2.176 122.241 119.950 0.191 0.000 2.579 30 F HA 0.405 4.931 4.527 -0.001 0.000 0.325 30 F C -0.570 175.402 175.800 0.287 0.000 1.162 30 F CA -0.648 57.496 58.000 0.240 0.000 0.946 30 F CB 1.388 40.562 39.000 0.291 0.000 1.211 30 F HN 0.487 nan 8.300 nan 0.000 0.447 31 E N 6.781 126.802 120.200 -0.300 0.000 2.055 31 E HA 0.122 4.471 4.350 -0.001 0.000 0.274 31 E C -1.237 175.255 176.600 -0.179 0.000 0.949 31 E CA -0.735 55.575 56.400 -0.150 0.000 0.775 31 E CB 1.254 30.859 29.700 -0.158 0.000 1.097 31 E HN 0.476 nan 8.360 nan 0.000 0.404 32 F N 3.948 123.919 119.950 0.035 0.000 2.466 32 F HA 0.338 4.864 4.527 -0.002 0.000 0.363 32 F C 0.077 175.843 175.800 -0.056 0.000 1.109 32 F CA -0.229 57.855 58.000 0.140 0.000 1.161 32 F CB -0.195 38.961 39.000 0.260 0.000 1.117 32 F HN 0.287 nan 8.300 nan 0.000 0.539 43 H N 0.407 119.537 119.070 0.100 0.000 2.573 43 H HA 0.818 5.375 4.556 0.002 0.000 0.351 43 H C -0.203 175.232 175.328 0.178 0.000 1.163 43 H CA -0.483 55.684 56.048 0.197 0.000 1.205 43 H CB 1.965 31.917 29.762 0.317 0.000 1.605 43 H HN 0.510 nan 8.280 nan 0.000 0.525 44 Q N 1.357 121.364 119.800 0.344 0.000 2.340 44 Q HA 0.368 4.708 4.340 -0.001 0.000 0.276 44 Q C -1.467 174.626 176.000 0.154 0.000 1.048 44 Q CA -0.752 55.169 55.803 0.196 0.000 0.832 44 Q CB 3.296 32.097 28.738 0.105 0.000 1.373 44 Q HN 0.442 nan 8.270 nan 0.000 0.409 45 L N 1.805 123.011 121.223 -0.030 0.000 2.319 45 L HA 0.724 5.064 4.340 -0.001 0.000 0.281 45 L C -1.080 175.687 176.870 -0.172 0.000 1.005 45 L CA -0.465 54.199 54.840 -0.294 0.000 0.828 45 L CB 1.282 42.864 42.059 -0.795 0.000 1.227 45 L HN 0.757 nan 8.230 nan 0.000 0.415 46 A N 6.603 129.356 122.820 -0.111 0.000 2.260 46 A HA 0.585 4.905 4.320 -0.001 0.000 0.314 46 A C -0.484 177.071 177.584 -0.048 0.000 1.257 46 A CA -0.561 51.447 52.037 -0.048 0.000 0.871 46 A CB 0.554 19.550 19.000 -0.007 0.000 1.166 46 A HN 0.733 nan 8.150 nan 0.000 0.522 47 L N 2.535 123.743 121.223 -0.025 0.000 2.417 47 L HA 0.392 4.732 4.340 -0.001 0.000 0.268 47 L C 1.139 178.023 176.870 0.023 0.000 1.158 47 L CA -0.717 54.126 54.840 0.005 0.000 0.819 47 L CB 0.662 42.734 42.059 0.022 0.000 1.112 47 L HN 0.814 nan 8.230 nan 0.000 0.458 48 R N 0.282 120.802 120.500 0.034 0.000 2.306 48 R HA 0.237 4.577 4.340 -0.001 0.000 0.183 48 R C 0.223 176.533 176.300 0.016 0.000 0.937 48 R CA 0.722 56.837 56.100 0.024 0.000 1.118 48 R CB 0.281 30.597 30.300 0.027 0.000 1.224 48 R HN 0.800 nan 8.270 nan 0.000 0.597 49 T N -1.864 112.697 114.554 0.012 0.000 2.843 49 T HA 0.682 5.031 4.350 -0.001 0.000 0.302 49 T C -0.819 173.878 174.700 -0.006 0.000 1.232 49 T CA -0.722 61.380 62.100 0.002 0.000 1.009 49 T CB 2.353 71.219 68.868 -0.004 0.000 1.254 49 T HN -0.167 nan 8.240 nan 0.000 0.504 50 V N 1.162 121.074 119.914 -0.003 0.000 2.577 50 V HA 0.751 4.871 4.120 -0.001 0.000 0.303 50 V C -0.016 176.077 176.094 -0.001 0.000 1.042 50 V CA -0.736 61.558 62.300 -0.010 0.000 0.872 50 V CB 1.058 32.876 31.823 -0.007 0.000 0.998 50 V HN 1.504 nan 8.190 nan 0.000 0.423 51 C N 3.924 123.232 119.300 0.014 0.000 3.086 51 C HA 0.809 5.269 4.460 -0.001 0.000 0.311 51 C C -0.793 174.196 174.990 -0.002 0.000 1.260 51 C CA -1.109 57.920 59.018 0.019 0.000 1.426 51 C CB 0.659 28.427 27.740 0.046 0.000 1.826 51 C HN 0.780 nan 8.230 nan 0.000 0.474 52 L N 2.314 123.494 121.223 -0.072 0.000 2.379 52 L HA 0.667 5.007 4.340 -0.001 0.000 0.269 52 L C 1.161 177.995 176.870 -0.060 0.000 1.084 52 L CA 0.049 54.778 54.840 -0.186 0.000 0.802 52 L CB 0.800 42.682 42.059 -0.295 0.000 1.175 52 L HN 1.076 nan 8.230 nan 0.000 0.448 53 G N -0.051 108.670 108.800 -0.132 0.000 2.503 53 G HA2 0.102 4.062 3.960 -0.001 0.000 0.257 53 G HA3 0.102 4.062 3.960 -0.001 0.000 0.257 53 G C 0.566 175.462 174.900 -0.007 0.000 1.214 53 G CA -0.308 44.824 45.100 0.053 0.000 0.839 53 G HN 0.856 nan 8.290 nan 0.000 0.559 54 D N 0.327 120.741 120.400 0.025 0.000 2.310 54 D HA -0.081 4.559 4.640 -0.001 0.000 0.212 54 D C 1.288 177.580 176.300 -0.012 0.000 0.965 54 D CA 0.783 54.781 54.000 -0.004 0.000 0.879 54 D CB 0.227 41.028 40.800 0.002 0.000 0.921 54 D HN 0.233 nan 8.370 nan 0.000 0.510 55 K N 0.292 120.687 120.400 -0.008 0.000 2.387 55 K HA 0.345 4.665 4.320 -0.001 0.000 0.198 55 K C 0.445 177.038 176.600 -0.013 0.000 1.022 55 K CA -0.160 56.123 56.287 -0.008 0.000 1.128 55 K CB 0.550 33.051 32.500 0.001 0.000 0.853 55 K HN 0.212 nan 8.250 nan 0.000 0.523 56 A N 1.785 124.584 122.820 -0.035 0.000 2.462 56 A HA 0.074 4.393 4.320 -0.001 0.000 0.243 56 A C 0.220 177.820 177.584 0.027 0.000 1.076 56 A CA -0.134 51.891 52.037 -0.020 0.000 0.773 56 A CB 0.075 18.984 19.000 -0.152 0.000 1.010 56 A HN 0.182 nan 8.150 nan 0.000 0.493 57 K N 1.074 121.528 120.400 0.091 0.000 2.489 57 K HA -0.048 4.272 4.320 -0.001 0.000 0.278 57 K C -0.268 176.382 176.600 0.083 0.000 1.000 57 K CA 0.143 56.471 56.287 0.067 0.000 1.012 57 K CB 0.316 32.844 32.500 0.047 0.000 0.903 57 K HN 0.684 nan 8.250 nan 0.000 0.485 58 D N 4.735 125.140 120.400 0.009 0.000 2.597 58 D HA -0.012 4.628 4.640 -0.001 0.000 0.228 58 D C -0.702 175.550 176.300 -0.079 0.000 1.120 58 D CA 0.199 54.178 54.000 -0.036 0.000 1.083 58 D CB -0.187 40.580 40.800 -0.055 0.000 1.116 58 D HN 0.550 nan 8.370 nan 0.000 0.487 59 E N -0.252 119.921 120.200 -0.045 0.000 2.458 59 E HA 0.333 4.683 4.350 -0.001 0.000 0.278 59 E C -0.771 175.769 176.600 -0.100 0.000 1.004 59 E CA -1.026 55.292 56.400 -0.136 0.000 0.823 59 E CB 0.348 30.004 29.700 -0.073 0.000 1.396 59 E HN -0.047 nan 8.360 nan 0.000 0.463 60 F N 0.936 120.917 119.950 0.051 0.000 2.484 60 F HA 0.232 4.758 4.527 -0.001 0.000 0.360 60 F C 0.250 176.061 175.800 0.018 0.000 1.101 60 F CA 0.290 58.336 58.000 0.076 0.000 1.251 60 F CB 0.474 39.492 39.000 0.029 0.000 1.132 60 F HN 0.366 nan 8.300 nan 0.000 0.570 61 H N 3.407 122.587 119.070 0.183 0.000 2.489 61 H HA 0.599 5.155 4.556 -0.001 0.000 0.343 61 H C -0.649 174.739 175.328 0.101 0.000 1.086 61 H CA -0.605 55.499 56.048 0.095 0.000 1.198 61 H CB 1.394 31.175 29.762 0.032 0.000 1.490 61 H HN 0.405 nan 8.280 nan 0.000 0.504 62 I N 3.029 123.691 120.570 0.153 0.000 2.466 62 I HA 0.267 4.437 4.170 -0.001 0.000 0.289 62 I C -0.790 175.390 176.117 0.105 0.000 1.026 62 I CA -0.993 60.375 61.300 0.114 0.000 1.078 62 I CB 2.091 40.133 38.000 0.071 0.000 1.249 62 I HN 0.270 nan 8.210 nan 0.000 0.429 63 V N 7.346 127.326 119.914 0.110 0.000 2.513 63 V HA 0.607 4.727 4.120 -0.001 0.000 0.299 63 V C -0.579 175.598 176.094 0.138 0.000 1.035 63 V CA 0.048 62.425 62.300 0.129 0.000 0.889 63 V CB 1.828 33.726 31.823 0.124 0.000 0.988 63 V HN 0.903 nan 8.190 nan 0.000 0.440 64 E N 6.143 126.437 120.200 0.155 0.000 2.369 64 E HA 0.599 4.949 4.350 -0.001 0.000 0.270 64 E C -1.332 175.363 176.600 0.158 0.000 0.909 64 E CA -1.061 55.419 56.400 0.133 0.000 0.775 64 E CB 2.623 32.372 29.700 0.082 0.000 1.270 64 E HN 0.598 nan 8.360 nan 0.000 0.445 65 I N 1.787 122.417 120.570 0.101 0.000 2.385 65 I HA 0.277 4.447 4.170 -0.001 0.000 0.294 65 I C -0.664 175.437 176.117 -0.028 0.000 0.988 65 I CA -1.158 60.142 61.300 -0.001 0.000 1.265 65 I CB 1.739 39.721 38.000 -0.030 0.000 1.388 65 I HN 0.341 nan 8.210 nan 0.000 0.480 66 V N 4.721 124.594 119.914 -0.068 0.000 2.459 66 V HA 0.635 4.755 4.120 -0.001 0.000 0.295 66 V C 0.085 176.140 176.094 -0.064 0.000 1.029 66 V CA -0.409 61.865 62.300 -0.044 0.000 0.874 66 V CB 1.578 33.389 31.823 -0.021 0.000 0.985 66 V HN 0.919 nan 8.190 nan 0.000 0.438 67 T N 1.031 115.559 114.554 -0.044 0.000 2.812 67 T HA 0.810 5.160 4.350 -0.001 0.000 0.294 67 T C -0.430 174.252 174.700 -0.029 0.000 1.159 67 T CA -0.419 61.655 62.100 -0.043 0.000 1.008 67 T CB 1.742 70.586 68.868 -0.040 0.000 1.289 67 T HN 0.961 nan 8.240 nan 0.000 0.514 68 Q N 0.166 119.949 119.800 -0.027 0.000 2.278 68 Q HA 0.621 4.960 4.340 -0.001 0.000 0.257 68 Q C -0.530 175.460 176.000 -0.017 0.000 0.928 68 Q CA -0.756 55.034 55.803 -0.021 0.000 0.932 68 Q CB 0.860 29.585 28.738 -0.021 0.000 1.221 68 Q HN 0.746 nan 8.270 nan 0.000 0.434 69 E N 1.575 121.767 120.200 -0.013 0.000 2.191 69 E HA 0.464 4.813 4.350 -0.001 0.000 0.263 69 E C -0.107 176.488 176.600 -0.009 0.000 0.881 69 E CA 0.393 56.787 56.400 -0.010 0.000 0.757 69 E CB 1.391 31.086 29.700 -0.008 0.000 1.147 69 E HN 1.123 nan 8.360 nan 0.000 0.414 70 E N 2.100 122.295 120.200 -0.008 0.000 2.360 70 E HA -0.273 4.077 4.350 -0.001 0.000 0.238 70 E C 0.805 177.401 176.600 -0.008 0.000 1.186 70 E CA 1.602 57.998 56.400 -0.007 0.000 0.719 70 E CB -2.613 27.083 29.700 -0.006 0.000 1.236 70 E HN 1.149 nan 8.360 nan 0.000 0.386 71 G N -3.228 105.567 108.800 -0.009 0.000 2.168 71 G HA2 0.165 4.125 3.960 -0.001 0.000 0.263 71 G HA3 0.165 4.125 3.960 -0.001 0.000 0.263 71 G C 0.598 175.493 174.900 -0.009 0.000 0.977 71 G CA 1.425 46.520 45.100 -0.009 0.000 0.659 71 G HN 2.325 nan 8.290 nan 0.000 0.533 72 A N -0.437 122.378 122.820 -0.008 0.000 2.350 72 A HA 0.763 5.083 4.320 -0.001 0.000 0.324 72 A C 0.076 177.655 177.584 -0.009 0.000 1.118 72 A CA -0.002 52.031 52.037 -0.007 0.000 0.783 72 A CB 1.105 20.101 19.000 -0.006 0.000 1.236 72 A HN 0.505 nan 8.150 nan 0.000 0.457 73 E N 1.483 121.678 120.200 -0.008 0.000 2.324 73 E HA 0.217 4.567 4.350 -0.001 0.000 0.271 73 E C -0.537 176.059 176.600 -0.007 0.000 1.028 73 E CA 0.038 56.432 56.400 -0.009 0.000 0.890 73 E CB 0.438 30.134 29.700 -0.007 0.000 1.004 73 E HN 0.471 nan 8.360 nan 0.000 0.431 74 K N 3.102 123.497 120.400 -0.009 0.000 2.463 74 K HA 0.240 4.560 4.320 -0.001 0.000 0.255 74 K C -1.389 175.208 176.600 -0.006 0.000 0.942 74 K CA -0.634 55.649 56.287 -0.006 0.000 0.814 74 K CB 1.264 33.760 32.500 -0.006 0.000 1.122 74 K HN 0.548 nan 8.250 nan 0.000 0.425 75 S N 1.364 117.064 115.700 0.001 0.000 2.501 75 S HA 0.550 5.020 4.470 -0.001 0.000 0.301 75 S C -0.527 174.081 174.600 0.013 0.000 1.096 75 S CA -0.797 57.407 58.200 0.008 0.000 1.063 75 S CB 1.895 65.103 63.200 0.015 0.000 1.042 75 S HN 0.229 nan 8.310 nan 0.000 0.494 76 V N 3.463 123.389 119.914 0.020 0.000 2.380 76 V HA 0.398 4.517 4.120 -0.001 0.000 0.286 76 V C -2.607 173.515 176.094 0.046 0.000 1.015 76 V CA -1.954 60.362 62.300 0.027 0.000 0.834 76 V CB 1.217 33.053 31.823 0.022 0.000 1.009 76 V HN 0.738 nan 8.190 nan 0.000 0.428 77 P HA 0.223 nan 4.420 nan 0.000 0.267 77 P C 0.740 178.075 177.300 0.058 0.000 1.205 77 P CA 0.244 63.376 63.100 0.052 0.000 0.765 77 P CB 0.525 32.245 31.700 0.033 0.000 0.828 78 I N 0.435 121.052 120.570 0.078 0.000 4.403 78 I HA 0.650 4.819 4.170 -0.001 0.000 0.331 78 I C 0.187 176.344 176.117 0.068 0.000 1.327 78 I CA -0.234 61.111 61.300 0.076 0.000 1.175 78 I CB 0.668 38.732 38.000 0.106 0.000 1.165 78 I HN 0.152 nan 8.210 nan 0.000 0.413 79 A N 0.626 123.488 122.820 0.070 0.000 2.577 79 A HA 0.747 5.067 4.320 -0.001 0.000 0.297 79 A C -0.777 176.854 177.584 0.078 0.000 1.060 79 A CA -0.299 51.778 52.037 0.066 0.000 0.697 79 A CB 1.367 20.404 19.000 0.062 0.000 1.281 79 A HN 0.080 nan 8.150 nan 0.000 0.402 80 T N 2.754 117.357 114.554 0.082 0.000 2.847 80 T HA 0.624 4.974 4.350 -0.001 0.000 0.291 80 T C -0.563 174.235 174.700 0.163 0.000 0.998 80 T CA -0.124 62.048 62.100 0.121 0.000 0.967 80 T CB 0.293 69.204 68.868 0.071 0.000 0.954 80 T HN 0.508 nan 8.240 nan 0.000 0.441 81 L N 2.414 123.756 121.223 0.199 0.000 2.301 81 L HA 0.778 5.118 4.340 -0.001 0.000 0.264 81 L C -0.328 176.648 176.870 0.177 0.000 1.016 81 L CA -1.137 53.790 54.840 0.146 0.000 0.821 81 L CB 2.333 44.416 42.059 0.039 0.000 1.346 81 L HN 0.408 nan 8.230 nan 0.000 0.429 82 K N 1.069 121.495 120.400 0.044 0.000 2.571 82 K HA 0.301 4.621 4.320 -0.001 0.000 0.252 82 K C -2.472 174.069 176.600 -0.097 0.000 0.956 82 K CA -1.210 55.031 56.287 -0.077 0.000 0.822 82 K CB 2.622 34.919 32.500 -0.338 0.000 1.286 82 K HN 0.039 nan 8.250 nan 0.000 0.439 83 P HA -0.274 nan 4.420 nan 0.000 0.217 83 P C 0.844 178.101 177.300 -0.072 0.000 1.162 83 P CA 1.874 64.917 63.100 -0.094 0.000 0.901 83 P CB 0.196 31.844 31.700 -0.087 0.000 0.793 84 S N -2.872 112.777 115.700 -0.084 0.000 2.603 84 S HA 0.053 4.523 4.470 -0.001 0.000 0.220 84 S C 1.531 176.099 174.600 -0.054 0.000 0.967 84 S CA 0.340 58.500 58.200 -0.066 0.000 0.920 84 S CB -0.677 62.480 63.200 -0.071 0.000 0.773 84 S HN -0.060 nan 8.310 nan 0.000 0.529 85 I N -0.071 120.465 120.570 -0.057 0.000 3.570 85 I HA 0.450 4.620 4.170 -0.001 0.000 0.270 85 I C 0.460 176.583 176.117 0.010 0.000 1.162 85 I CA 0.378 61.669 61.300 -0.014 0.000 1.413 85 I CB -0.267 37.737 38.000 0.007 0.000 1.437 85 I HN 0.307 nan 8.210 nan 0.000 0.457 86 L N 4.144 125.373 121.223 0.010 0.000 2.595 86 L HA 0.284 4.623 4.340 -0.001 0.000 0.259 86 L C -2.090 174.780 176.870 -0.001 0.000 1.033 86 L CA -0.886 53.966 54.840 0.019 0.000 0.901 86 L CB 2.169 44.259 42.059 0.052 0.000 1.151 86 L HN -0.112 nan 8.230 nan 0.000 0.453 87 P HA -0.068 nan 4.420 nan 0.000 0.230 87 P C 0.074 177.354 177.300 -0.032 0.000 1.158 87 P CA 0.734 63.810 63.100 -0.040 0.000 0.769 87 P CB 0.325 32.004 31.700 -0.037 0.000 0.807 88 M N -2.910 116.683 119.600 -0.011 0.000 2.773 88 M HA 0.777 5.256 4.480 -0.001 0.000 0.270 88 M C -2.298 174.007 176.300 0.007 0.000 1.238 88 M CA -1.162 54.135 55.300 -0.005 0.000 0.832 88 M CB 2.256 34.854 32.600 -0.004 0.000 1.672 88 M HN -0.252 nan 8.290 nan 0.000 0.480 89 A N 0.597 123.423 122.820 0.009 0.000 2.547 89 A HA 0.768 5.088 4.320 -0.001 0.000 0.297 89 A C -1.066 176.526 177.584 0.012 0.000 1.056 89 A CA -0.639 51.407 52.037 0.015 0.000 0.688 89 A CB 1.928 20.942 19.000 0.024 0.000 1.282 89 A HN 0.772 nan 8.150 nan 0.000 0.400 90 T N 4.153 118.715 114.554 0.013 0.000 2.743 90 T HA 0.439 4.788 4.350 -0.001 0.000 0.293 90 T C 0.162 174.872 174.700 0.017 0.000 0.945 90 T CA -0.183 61.924 62.100 0.012 0.000 1.030 90 T CB 0.169 69.043 68.868 0.010 0.000 0.912 90 T HN 0.520 nan 8.240 nan 0.000 0.483 91 M N 3.828 123.439 119.600 0.018 0.000 2.180 91 M HA 0.435 4.915 4.480 -0.001 0.000 0.358 91 M C -0.476 175.836 176.300 0.021 0.000 1.233 91 M CA -0.654 54.660 55.300 0.024 0.000 1.114 91 M CB 0.940 33.557 32.600 0.028 0.000 1.594 91 M HN 0.243 nan 8.290 nan 0.000 0.467 92 V N 1.161 121.088 119.914 0.021 0.000 2.638 92 V HA 0.640 4.760 4.120 -0.001 0.000 0.306 92 V C 0.839 176.945 176.094 0.019 0.000 1.052 92 V CA -0.328 61.983 62.300 0.018 0.000 0.885 92 V CB 1.627 33.459 31.823 0.015 0.000 0.999 92 V HN 1.081 nan 8.190 nan 0.000 0.424 93 G N 4.378 113.188 108.800 0.017 0.000 2.168 93 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.257 93 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.257 93 G C 0.024 174.936 174.900 0.019 0.000 0.997 93 G CA 0.436 45.546 45.100 0.016 0.000 0.708 93 G HN 0.652 nan 8.290 nan 0.000 0.520 94 I N 0.873 121.456 120.570 0.023 0.000 2.287 94 I HA 0.351 4.520 4.170 -0.001 0.000 0.290 94 I C 0.100 176.229 176.117 0.019 0.000 1.069 94 I CA -0.201 61.116 61.300 0.029 0.000 1.237 94 I CB 1.018 39.045 38.000 0.045 0.000 1.418 94 I HN 0.095 nan 8.210 nan 0.000 0.481 95 E N 6.745 126.955 120.200 0.017 0.000 2.176 95 E HA 0.614 4.964 4.350 -0.001 0.000 0.267 95 E C -1.212 175.396 176.600 0.013 0.000 0.893 95 E CA -0.524 55.882 56.400 0.009 0.000 0.761 95 E CB 2.145 31.854 29.700 0.014 0.000 1.133 95 E HN 0.431 nan 8.360 nan 0.000 0.409 96 L N 1.789 123.014 121.223 0.004 0.000 2.342 96 L HA 0.549 4.889 4.340 -0.001 0.000 0.271 96 L C -0.199 176.701 176.870 0.051 0.000 1.008 96 L CA -0.903 53.947 54.840 0.016 0.000 0.818 96 L CB 2.151 44.210 42.059 -0.000 0.000 1.296 96 L HN 0.396 nan 8.230 nan 0.000 0.427 97 T N 2.865 117.452 114.554 0.055 0.000 2.743 97 T HA 0.343 4.693 4.350 -0.001 0.000 0.292 97 T C -2.353 172.391 174.700 0.072 0.000 0.972 97 T CA -1.078 61.070 62.100 0.079 0.000 0.967 97 T CB 1.005 69.902 68.868 0.049 0.000 0.926 97 T HN 0.360 nan 8.240 nan 0.000 0.459 98 P HA 0.224 nan 4.420 nan 0.000 0.268 98 P C -2.673 174.581 177.300 -0.076 0.000 1.208 98 P CA -1.131 61.950 63.100 -0.032 0.000 0.777 98 P CB -0.308 31.202 31.700 -0.316 0.000 0.875 99 P HA 0.293 nan 4.420 nan 0.000 0.286 99 P C -1.055 176.197 177.300 -0.079 0.000 1.261 99 P CA -0.438 62.577 63.100 -0.142 0.000 0.821 99 P CB 0.874 32.482 31.700 -0.152 0.000 1.013 100 V N -0.430 119.451 119.914 -0.055 0.000 2.808 100 V HA 0.564 4.684 4.120 -0.001 0.000 0.308 100 V C -0.304 175.644 176.094 -0.244 0.000 1.099 100 V CA -0.549 61.650 62.300 -0.169 0.000 0.920 100 V CB 1.743 33.411 31.823 -0.258 0.000 1.014 100 V HN 0.502 nan 8.190 nan 0.000 0.425 101 T N 4.177 118.560 114.554 -0.286 0.000 2.797 101 T HA 0.724 5.074 4.350 -0.001 0.000 0.279 101 T C -0.772 173.763 174.700 -0.275 0.000 0.991 101 T CA -0.022 61.970 62.100 -0.181 0.000 0.979 101 T CB 0.869 69.698 68.868 -0.065 0.000 0.943 101 T HN 0.425 nan 8.240 nan 0.000 0.444 102 F N 2.335 122.414 119.950 0.215 0.000 2.427 102 F HA 0.587 5.113 4.527 -0.002 0.000 0.346 102 F C 0.718 176.614 175.800 0.160 0.000 1.120 102 F CA -1.017 57.099 58.000 0.193 0.000 1.033 102 F CB 1.361 40.515 39.000 0.256 0.000 1.126 102 F HN 0.243 nan 8.300 nan 0.000 0.462 103 R N 3.238 123.899 120.500 0.268 0.000 2.599 103 R HA 0.565 4.905 4.340 -0.001 0.000 0.295 103 R C -1.598 174.793 176.300 0.151 0.000 0.963 103 R CA -1.064 55.142 56.100 0.177 0.000 0.883 103 R CB 1.390 31.755 30.300 0.108 0.000 1.171 103 R HN 0.661 nan 8.270 nan 0.000 0.450 104 L N 5.222 126.517 121.223 0.121 0.000 2.401 104 L HA 0.185 4.525 4.340 -0.001 0.000 0.283 104 L C 1.154 178.060 176.870 0.060 0.000 1.151 104 L CA 0.573 55.467 54.840 0.090 0.000 0.942 104 L CB 0.396 42.499 42.059 0.074 0.000 1.283 104 L HN 0.778 nan 8.230 nan 0.000 0.442 105 K N 3.133 123.570 120.400 0.060 0.000 2.097 105 K HA 0.058 4.378 4.320 -0.001 0.000 0.206 105 K C 0.280 176.889 176.600 0.016 0.000 1.049 105 K CA 1.133 57.443 56.287 0.038 0.000 0.933 105 K CB 0.223 32.747 32.500 0.041 0.000 0.717 105 K HN 0.700 nan 8.250 nan 0.000 0.442 106 A N -0.732 122.091 122.820 0.006 0.000 2.594 106 A HA 0.592 4.912 4.320 -0.001 0.000 0.295 106 A C -0.759 176.734 177.584 -0.151 0.000 1.071 106 A CA -0.158 51.855 52.037 -0.041 0.000 0.685 106 A CB 1.637 20.632 19.000 -0.009 0.000 1.285 106 A HN 0.334 nan 8.150 nan 0.000 0.405 107 G N -0.287 108.343 108.800 -0.283 0.000 2.697 107 G HA2 0.328 4.287 3.960 -0.001 0.000 0.686 107 G HA3 0.328 4.287 3.960 -0.001 0.000 0.686 107 G C 0.601 175.254 174.900 -0.413 0.000 1.179 107 G CA 0.383 45.034 45.100 -0.747 0.000 0.765 107 G HN 2.199 nan 8.290 nan 0.000 0.649 108 S N 0.746 116.264 115.700 -0.304 0.000 2.414 108 S HA 0.454 4.924 4.470 -0.001 0.000 0.227 108 S C 2.107 176.755 174.600 0.080 0.000 1.022 108 S CA 1.481 59.660 58.200 -0.036 0.000 0.958 108 S CB -0.243 62.963 63.200 0.010 0.000 0.797 108 S HN 2.928 nan 8.310 nan 0.000 0.493 109 G N 1.681 110.680 108.800 0.332 0.000 2.725 109 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.220 109 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.220 109 G C -3.126 171.777 174.900 0.004 0.000 1.357 109 G CA -0.513 44.670 45.100 0.140 0.000 0.866 109 G HN 0.498 nan 8.290 nan 0.000 0.548 110 P HA 0.455 nan 4.420 nan 0.000 0.275 110 P C -0.418 176.566 177.300 -0.528 0.000 1.228 110 P CA -0.119 62.778 63.100 -0.338 0.000 0.786 110 P CB 1.388 32.826 31.700 -0.436 0.000 0.927 111 L N 3.893 124.813 121.223 -0.504 0.000 2.356 111 L HA 0.477 4.816 4.340 -0.001 0.000 0.277 111 L C -1.166 175.406 176.870 -0.496 0.000 0.996 111 L CA -0.887 53.694 54.840 -0.433 0.000 0.822 111 L CB 0.973 42.941 42.059 -0.151 0.000 1.256 111 L HN 0.262 nan 8.230 nan 0.000 0.413 112 Y N 5.062 125.280 120.300 -0.137 0.000 2.387 112 Y HA 0.598 5.148 4.550 -0.001 0.000 0.336 112 Y C -0.042 175.732 175.900 -0.210 0.000 1.067 112 Y CA -0.774 57.209 58.100 -0.195 0.000 1.114 112 Y CB 1.667 40.017 38.460 -0.183 0.000 1.208 112 Y HN 0.346 nan 8.280 nan 0.000 0.458 113 I N 2.862 123.342 120.570 -0.151 0.000 2.436 113 I HA 0.371 4.540 4.170 -0.001 0.000 0.289 113 I C -0.577 175.400 176.117 -0.232 0.000 1.010 113 I CA -0.625 60.557 61.300 -0.197 0.000 1.098 113 I CB 1.857 39.661 38.000 -0.328 0.000 1.266 113 I HN 0.636 nan 8.210 nan 0.000 0.434 114 S N 4.061 119.719 115.700 -0.069 0.000 2.578 114 S HA 0.992 5.462 4.470 -0.001 0.000 0.301 114 S C -0.311 174.402 174.600 0.187 0.000 1.091 114 S CA -0.602 57.590 58.200 -0.014 0.000 1.032 114 S CB 2.443 65.622 63.200 -0.035 0.000 1.064 114 S HN 0.956 nan 8.310 nan 0.000 0.508 115 G N 0.337 109.326 108.800 0.315 0.000 2.495 115 G HA2 0.512 4.472 3.960 -0.001 0.000 0.294 115 G HA3 0.512 4.472 3.960 -0.001 0.000 0.294 115 G C -2.274 172.751 174.900 0.209 0.000 1.397 115 G CA -0.851 44.396 45.100 0.246 0.000 0.790 115 G HN 0.718 nan 8.290 nan 0.000 0.486 116 Q N 0.051 119.902 119.800 0.086 0.000 2.333 116 Q HA 0.325 4.665 4.340 -0.001 0.000 0.268 116 Q C -1.304 174.744 176.000 0.080 0.000 1.007 116 Q CA -0.898 54.964 55.803 0.098 0.000 0.810 116 Q CB 2.278 31.054 28.738 0.063 0.000 1.264 116 Q HN 0.589 nan 8.270 nan 0.000 0.452 117 H N 2.723 121.796 119.070 0.006 0.000 2.820 117 H HA 0.341 4.897 4.556 0.000 0.000 0.278 117 H C -1.098 174.277 175.328 0.078 0.000 1.142 117 H CA -0.760 55.282 56.048 -0.010 0.000 1.346 117 H CB 0.266 30.064 29.762 0.060 0.000 1.438 117 H HN 0.396 nan 8.280 nan 0.000 0.473 118 V N 3.365 123.379 119.914 0.166 0.000 2.435 118 V HA 0.943 5.063 4.120 -0.001 0.000 0.290 118 V C -0.360 175.722 176.094 -0.021 0.000 1.030 118 V CA -0.030 62.274 62.300 0.007 0.000 0.881 118 V CB 0.746 32.585 31.823 0.028 0.000 0.983 118 V HN 0.946 nan 8.190 nan 0.000 0.445 119 A N 0.000 122.733 122.820 -0.145 0.000 2.254 119 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 119 A CA 0.000 51.895 52.037 -0.237 0.000 0.836 119 A CB 0.000 18.813 19.000 -0.312 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486