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 2v5e_1_B DATA FIRST_RESID 34 DATA SEQUENCE QRGKNRGcVL TAIHLNVTDL GLGYETKEEL IFRYcSGScD AAETTYDKIL DATA SEQUENCE KNLSRNRRLV SDKVGQACcR PIAFDDDLSF LDDNLVYHIL RKHSAKRcGc DATA SEQUENCE I 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 34 Q HA 0.000 nan 4.340 nan 0.000 0.214 34 Q C 0.000 175.997 176.000 -0.006 0.000 1.003 34 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 34 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 35 R N 1.440 121.936 120.500 -0.006 0.000 2.335 35 R HA 0.311 4.675 4.340 0.041 0.000 0.223 35 R C 0.007 176.301 176.300 -0.009 0.000 0.940 35 R CA 0.675 56.771 56.100 -0.007 0.000 1.086 35 R CB 0.757 31.053 30.300 -0.007 0.000 1.073 35 R HN 0.287 nan 8.270 nan 0.000 0.504 36 G N 2.084 110.880 108.800 -0.008 0.000 3.055 36 G HA2 -0.199 3.785 3.960 0.041 0.000 0.654 36 G HA3 -0.199 3.785 3.960 0.041 0.000 0.654 36 G C -0.729 174.166 174.900 -0.009 0.000 1.134 36 G CA -0.924 44.170 45.100 -0.010 0.000 1.049 36 G HN 0.142 nan 8.290 nan 0.000 0.458 37 K N 1.411 121.807 120.400 -0.007 0.000 2.414 37 K HA 0.222 4.566 4.320 0.041 0.000 0.272 37 K C 1.084 177.680 176.600 -0.007 0.000 0.993 37 K CA 0.158 56.441 56.287 -0.006 0.000 0.964 37 K CB 0.202 32.701 32.500 -0.003 0.000 0.925 37 K HN 0.643 nan 8.250 nan 0.000 0.487 38 N N 1.653 120.349 118.700 -0.006 0.000 2.735 38 N HA -0.204 4.561 4.740 0.041 0.000 0.248 38 N C 0.191 175.694 175.510 -0.012 0.000 1.083 38 N CA 0.713 53.759 53.050 -0.007 0.000 0.703 38 N CB -0.872 37.612 38.487 -0.004 0.000 1.005 38 N HN 0.587 nan 8.380 nan 0.000 0.550 39 R N -0.021 120.471 120.500 -0.013 0.000 2.200 39 R HA -0.092 4.272 4.340 0.041 0.000 0.234 39 R C 2.167 178.455 176.300 -0.020 0.000 1.127 39 R CA 1.498 57.587 56.100 -0.017 0.000 0.989 39 R CB -0.220 30.071 30.300 -0.015 0.000 0.869 39 R HN 0.367 nan 8.270 nan 0.000 0.459 40 G N -0.159 108.632 108.800 -0.015 0.000 2.744 40 G HA2 -0.144 3.840 3.960 0.041 0.000 0.211 40 G HA3 -0.144 3.840 3.960 0.041 0.000 0.211 40 G C 0.163 175.053 174.900 -0.017 0.000 1.143 40 G CA -0.197 44.895 45.100 -0.014 0.000 0.788 40 G HN 0.335 nan 8.290 nan 0.000 0.534 41 c N 2.386 120.974 118.600 -0.020 0.000 2.416 41 c HA 0.636 5.230 4.570 0.041 0.000 0.355 41 c C 0.538 174.600 174.090 -0.046 0.000 1.211 41 c CA -0.749 55.566 56.329 -0.025 0.000 1.699 41 c CB -1.460 41.037 42.510 -0.021 0.000 2.310 41 c HN 0.371 nan 8.230 nan 0.000 0.539 42 V N 5.114 124.992 119.914 -0.061 0.000 3.160 42 V HA 0.718 4.863 4.120 0.041 0.000 0.310 42 V C -0.904 175.100 176.094 -0.151 0.000 1.181 42 V CA -1.058 61.186 62.300 -0.093 0.000 1.047 42 V CB 1.639 33.412 31.823 -0.083 0.000 1.068 42 V HN 0.636 nan 8.190 nan 0.000 0.441 43 L N 1.862 122.978 121.223 -0.178 0.000 2.326 43 L HA 0.796 5.161 4.340 0.041 0.000 0.278 43 L C 0.188 176.863 176.870 -0.325 0.000 1.092 43 L CA 0.910 55.596 54.840 -0.257 0.000 0.810 43 L CB 1.285 43.221 42.059 -0.204 0.000 1.153 43 L HN 1.055 nan 8.230 nan 0.000 0.439 44 T N 4.131 118.356 114.554 -0.548 0.000 2.881 44 T HA 0.779 5.153 4.350 0.041 0.000 0.290 44 T C -0.756 173.647 174.700 -0.494 0.000 1.000 44 T CA -0.483 61.288 62.100 -0.548 0.000 0.978 44 T CB 1.597 70.036 68.868 -0.715 0.000 0.997 44 T HN 0.751 nan 8.240 nan 0.000 0.443 45 A N 3.553 126.239 122.820 -0.223 0.000 2.304 45 A HA 0.897 5.242 4.320 0.041 0.000 0.323 45 A C -0.210 177.401 177.584 0.045 0.000 1.195 45 A CA -0.841 51.136 52.037 -0.099 0.000 0.826 45 A CB 0.130 19.088 19.000 -0.070 0.000 1.184 45 A HN 0.927 nan 8.150 nan 0.000 0.496 46 I N -0.474 120.191 120.570 0.159 0.000 2.647 46 I HA 0.439 4.634 4.170 0.041 0.000 0.295 46 I C -0.281 176.003 176.117 0.279 0.000 1.078 46 I CA -0.633 60.808 61.300 0.235 0.000 1.048 46 I CB 2.021 40.203 38.000 0.304 0.000 1.239 46 I HN 0.808 nan 8.210 nan 0.000 0.421 47 H N 6.173 125.313 119.070 0.116 0.000 2.668 47 H HA 0.654 5.234 4.556 0.040 0.000 0.303 47 H C -1.562 173.818 175.328 0.087 0.000 1.074 47 H CA -0.563 55.541 56.048 0.093 0.000 1.406 47 H CB 1.120 30.919 29.762 0.061 0.000 1.442 47 H HN 0.568 nan 8.280 nan 0.000 0.482 48 L N 4.042 125.327 121.223 0.104 0.000 2.393 48 L HA 0.264 4.628 4.340 0.041 0.000 0.260 48 L C -0.194 176.633 176.870 -0.070 0.000 1.002 48 L CA -1.256 53.569 54.840 -0.024 0.000 0.818 48 L CB 2.216 44.307 42.059 0.053 0.000 1.369 48 L HN 0.707 nan 8.230 nan 0.000 0.412 49 N N 0.204 118.837 118.700 -0.110 0.000 2.525 49 N HA 0.092 4.856 4.740 0.041 0.000 0.271 49 N C 0.895 176.337 175.510 -0.114 0.000 1.194 49 N CA -0.222 52.766 53.050 -0.104 0.000 0.964 49 N CB 2.212 40.638 38.487 -0.102 0.000 1.126 49 N HN 0.327 nan 8.380 nan 0.000 0.452 50 V N 1.323 121.126 119.914 -0.186 0.000 2.469 50 V HA -0.238 3.907 4.120 0.041 0.000 0.251 50 V C 2.324 178.316 176.094 -0.170 0.000 1.064 50 V CA 2.183 64.315 62.300 -0.280 0.000 1.066 50 V CB -1.005 30.401 31.823 -0.695 0.000 0.667 50 V HN 0.823 nan 8.190 nan 0.000 0.461 51 T N -2.503 111.971 114.554 -0.133 0.000 2.915 51 T HA -0.186 4.188 4.350 0.041 0.000 0.269 51 T C 1.417 176.074 174.700 -0.071 0.000 1.071 51 T CA 1.306 63.361 62.100 -0.076 0.000 1.132 51 T CB -0.413 68.417 68.868 -0.063 0.000 0.878 51 T HN 0.428 nan 8.240 nan 0.000 0.479 52 D N 1.514 121.864 120.400 -0.083 0.000 2.309 52 D HA 0.034 4.698 4.640 0.041 0.000 0.212 52 D C 1.861 178.099 176.300 -0.102 0.000 0.968 52 D CA 0.524 54.473 54.000 -0.084 0.000 0.882 52 D CB -0.210 40.540 40.800 -0.082 0.000 0.918 52 D HN 0.431 nan 8.370 nan 0.000 0.503 53 L N -0.273 120.889 121.223 -0.102 0.000 2.395 53 L HA 0.075 4.440 4.340 0.041 0.000 0.218 53 L C 1.537 178.348 176.870 -0.098 0.000 1.130 53 L CA 0.462 55.229 54.840 -0.121 0.000 0.826 53 L CB -0.476 41.538 42.059 -0.076 0.000 0.941 53 L HN 0.060 nan 8.230 nan 0.000 0.451 54 G N 0.782 109.532 108.800 -0.082 0.000 2.249 54 G HA2 -0.287 3.697 3.960 0.041 0.000 0.273 54 G HA3 -0.287 3.697 3.960 0.041 0.000 0.273 54 G C 0.638 175.472 174.900 -0.111 0.000 1.036 54 G CA 0.283 45.331 45.100 -0.087 0.000 0.824 54 G HN 0.385 nan 8.290 nan 0.000 0.504 55 L N -0.682 120.460 121.223 -0.134 0.000 2.628 55 L HA 0.398 4.763 4.340 0.041 0.000 0.229 55 L C 2.041 178.616 176.870 -0.492 0.000 1.137 55 L CA 0.659 55.352 54.840 -0.245 0.000 0.909 55 L CB -0.048 41.921 42.059 -0.150 0.000 1.137 55 L HN 0.928 nan 8.230 nan 0.000 0.470 56 G N -1.261 107.316 108.800 -0.372 0.000 2.163 56 G HA2 -0.267 3.717 3.960 0.041 0.000 0.213 56 G HA3 -0.267 3.717 3.960 0.041 0.000 0.213 56 G C -0.170 174.533 174.900 -0.328 0.000 0.991 56 G CA -0.570 44.321 45.100 -0.348 0.000 0.653 56 G HN 0.183 nan 8.290 nan 0.000 0.518 57 Y N 0.931 121.182 120.300 -0.082 0.000 2.320 57 Y HA 0.603 5.176 4.550 0.039 0.000 0.324 57 Y C 0.723 176.586 175.900 -0.062 0.000 1.190 57 Y CA -0.975 57.074 58.100 -0.085 0.000 1.215 57 Y CB 1.067 39.482 38.460 -0.076 0.000 1.221 57 Y HN 0.182 nan 8.280 nan 0.000 0.486 58 E N 1.397 121.693 120.200 0.161 0.000 2.207 58 E HA 0.464 4.838 4.350 0.041 0.000 0.250 58 E C -0.803 175.855 176.600 0.097 0.000 0.890 58 E CA -0.539 55.912 56.400 0.086 0.000 0.749 58 E CB 1.710 31.447 29.700 0.062 0.000 1.193 58 E HN 0.537 nan 8.360 nan 0.000 0.423 59 T N 0.857 115.435 114.554 0.041 0.000 2.830 59 T HA 0.172 4.546 4.350 0.041 0.000 0.322 59 T C -0.435 174.247 174.700 -0.029 0.000 1.501 59 T CA -0.711 61.407 62.100 0.030 0.000 1.036 59 T CB 0.995 69.892 68.868 0.048 0.000 1.379 59 T HN 0.201 nan 8.240 nan 0.000 0.493 60 K N 1.410 121.802 120.400 -0.012 0.000 2.374 60 K HA 0.244 4.589 4.320 0.041 0.000 0.196 60 K C 0.551 177.131 176.600 -0.033 0.000 1.023 60 K CA 0.003 56.277 56.287 -0.022 0.000 1.103 60 K CB 0.408 32.907 32.500 -0.002 0.000 0.848 60 K HN 0.603 nan 8.250 nan 0.000 0.528 61 E N 1.486 121.653 120.200 -0.056 0.000 2.369 61 E HA 0.118 4.492 4.350 0.041 0.000 0.255 61 E C -0.205 176.336 176.600 -0.097 0.000 1.172 61 E CA 0.208 56.579 56.400 -0.049 0.000 0.932 61 E CB 0.827 30.530 29.700 0.005 0.000 1.040 61 E HN 0.122 nan 8.360 nan 0.000 0.454 62 E N 0.331 120.518 120.200 -0.022 0.000 2.410 62 E HA 0.645 5.020 4.350 0.041 0.000 0.269 62 E C -0.711 175.936 176.600 0.079 0.000 0.937 62 E CA -0.737 55.683 56.400 0.032 0.000 0.793 62 E CB 2.071 31.856 29.700 0.141 0.000 1.314 62 E HN 0.351 nan 8.360 nan 0.000 0.447 63 L N -2.502 118.814 121.223 0.155 0.000 2.720 63 L HA 0.617 4.981 4.340 0.041 0.000 0.261 63 L C -1.469 175.561 176.870 0.267 0.000 1.046 63 L CA -1.242 53.714 54.840 0.192 0.000 0.886 63 L CB 1.318 43.492 42.059 0.191 0.000 1.493 63 L HN 0.353 nan 8.230 nan 0.000 0.407 64 I N 2.269 122.968 120.570 0.216 0.000 2.315 64 I HA 0.355 4.550 4.170 0.041 0.000 0.291 64 I C -0.643 175.630 176.117 0.261 0.000 1.006 64 I CA -0.023 61.397 61.300 0.200 0.000 1.265 64 I CB 0.922 38.974 38.000 0.086 0.000 1.387 64 I HN 0.544 nan 8.210 nan 0.000 0.475 65 F N 7.679 127.719 119.950 0.149 0.000 2.436 65 F HA 0.567 5.115 4.527 0.035 0.000 0.340 65 F C -0.148 175.738 175.800 0.143 0.000 1.113 65 F CA -0.535 57.557 58.000 0.154 0.000 1.022 65 F CB 0.815 39.922 39.000 0.179 0.000 1.128 65 F HN 0.390 nan 8.300 nan 0.000 0.466 66 R N 6.158 126.190 120.500 -0.781 0.000 2.599 66 R HA 0.417 4.781 4.340 0.041 0.000 0.295 66 R C -1.673 174.153 176.300 -0.790 0.000 0.963 66 R CA -0.911 54.809 56.100 -0.634 0.000 0.883 66 R CB 2.094 32.183 30.300 -0.352 0.000 1.171 66 R HN 0.796 nan 8.270 nan 0.000 0.450 67 Y N -1.821 118.146 120.300 -0.554 0.000 2.605 67 Y HA 0.645 5.213 4.550 0.031 0.000 0.343 67 Y C -0.926 174.872 175.900 -0.170 0.000 1.036 67 Y CA -1.401 56.494 58.100 -0.341 0.000 1.065 67 Y CB 1.110 39.480 38.460 -0.149 0.000 1.288 67 Y HN 0.383 nan 8.280 nan 0.000 0.481 68 c N 2.915 121.534 118.600 0.031 0.000 2.303 68 c HA 0.860 5.455 4.570 0.041 0.000 0.326 68 c C -0.266 173.884 174.090 0.100 0.000 1.285 68 c CA -0.176 56.136 56.329 -0.028 0.000 1.675 68 c CB -0.136 42.343 42.510 -0.051 0.000 2.289 68 c HN 0.891 nan 8.230 nan 0.000 0.512 69 S N 2.347 118.078 115.700 0.052 0.000 2.596 69 S HA 0.973 5.468 4.470 0.041 0.000 0.270 69 S C -0.644 173.979 174.600 0.039 0.000 1.155 69 S CA 0.153 58.412 58.200 0.098 0.000 0.827 69 S CB 1.709 65.037 63.200 0.215 0.000 1.130 69 S HN 2.205 nan 8.310 nan 0.000 0.467 70 G N 0.733 109.559 108.800 0.042 0.000 2.355 70 G HA2 0.384 4.369 3.960 0.041 0.000 0.619 70 G HA3 0.384 4.369 3.960 0.041 0.000 0.619 70 G C -0.491 174.420 174.900 0.019 0.000 1.337 70 G CA -0.307 44.807 45.100 0.022 0.000 0.993 70 G HN 2.010 nan 8.290 nan 0.000 0.599 71 S N -1.867 113.840 115.700 0.013 0.000 2.601 71 S HA 0.564 5.058 4.470 0.041 0.000 0.271 71 S C 0.331 174.936 174.600 0.009 0.000 1.305 71 S CA 0.075 58.282 58.200 0.012 0.000 1.022 71 S CB 1.661 64.866 63.200 0.010 0.000 0.940 71 S HN 1.464 nan 8.310 nan 0.000 0.525 72 c N 2.499 121.106 118.600 0.011 0.000 2.975 72 c HA 0.416 5.010 4.570 0.041 0.000 0.234 72 c C 0.900 174.996 174.090 0.009 0.000 1.666 72 c CA -0.719 55.617 56.329 0.011 0.000 1.534 72 c CB -1.463 41.057 42.510 0.016 0.000 2.642 72 c HN 0.915 nan 8.230 nan 0.000 0.516 73 D N 1.771 122.174 120.400 0.005 0.000 2.194 73 D HA 0.030 4.695 4.640 0.041 0.000 0.204 73 D C 1.368 177.667 176.300 -0.001 0.000 0.964 73 D CA 0.860 54.861 54.000 0.002 0.000 0.846 73 D CB 0.137 40.938 40.800 0.001 0.000 0.962 73 D HN 0.581 nan 8.370 nan 0.000 0.490 74 A N 0.589 123.409 122.820 0.000 0.000 2.409 74 A HA 0.565 4.909 4.320 0.041 0.000 0.262 74 A C 0.135 177.721 177.584 0.002 0.000 1.113 74 A CA -0.245 51.792 52.037 -0.001 0.000 0.790 74 A CB 0.445 19.444 19.000 -0.001 0.000 1.046 74 A HN 0.120 nan 8.150 nan 0.000 0.496 75 A N 2.342 125.162 122.820 -0.001 0.000 2.354 75 A HA 0.490 4.835 4.320 0.041 0.000 0.281 75 A C 0.500 178.090 177.584 0.010 0.000 1.174 75 A CA -0.323 51.716 52.037 0.003 0.000 0.828 75 A CB -0.045 18.950 19.000 -0.008 0.000 1.099 75 A HN 0.868 nan 8.150 nan 0.000 0.516 76 E N 1.226 121.438 120.200 0.020 0.000 2.526 76 E HA 0.079 4.453 4.350 0.041 0.000 0.208 76 E C 0.218 176.836 176.600 0.030 0.000 0.997 76 E CA 0.541 56.953 56.400 0.020 0.000 0.961 76 E CB 0.600 30.310 29.700 0.016 0.000 1.030 76 E HN 0.799 nan 8.360 nan 0.000 0.483 77 T N -3.404 111.177 114.554 0.045 0.000 2.883 77 T HA 0.216 4.590 4.350 0.041 0.000 0.296 77 T C 1.083 175.822 174.700 0.066 0.000 1.117 77 T CA -0.568 61.569 62.100 0.062 0.000 1.006 77 T CB 1.786 70.709 68.868 0.092 0.000 1.191 77 T HN -0.276 nan 8.240 nan 0.000 0.508 78 T N 0.528 115.125 114.554 0.071 0.000 2.665 78 T HA -0.152 4.222 4.350 0.041 0.000 0.268 78 T C 1.349 176.101 174.700 0.087 0.000 1.035 78 T CA 2.261 64.400 62.100 0.065 0.000 1.151 78 T CB -0.797 68.111 68.868 0.066 0.000 0.862 78 T HN 0.686 nan 8.240 nan 0.000 0.438 79 Y N 2.245 122.547 120.300 0.003 0.000 2.165 79 Y HA -0.181 4.383 4.550 0.024 0.000 0.286 79 Y C 2.115 178.017 175.900 0.003 0.000 1.155 79 Y CA 1.571 59.673 58.100 0.003 0.000 1.164 79 Y CB -0.422 38.040 38.460 0.004 0.000 0.978 79 Y HN 0.166 nan 8.280 nan 0.000 0.513 80 D N 0.030 120.439 120.400 0.015 0.000 2.144 80 D HA -0.138 4.527 4.640 0.041 0.000 0.200 80 D C 1.965 178.211 176.300 -0.091 0.000 0.978 80 D CA 1.289 55.248 54.000 -0.069 0.000 0.833 80 D CB -0.119 40.707 40.800 0.043 0.000 0.961 80 D HN 0.444 nan 8.370 nan 0.000 0.470 81 K N 0.459 120.830 120.400 -0.047 0.000 2.026 81 K HA -0.067 4.278 4.320 0.041 0.000 0.208 81 K C 2.339 178.895 176.600 -0.074 0.000 1.048 81 K CA 0.654 56.914 56.287 -0.044 0.000 0.929 81 K CB -0.049 32.441 32.500 -0.017 0.000 0.713 81 K HN 0.138 nan 8.250 nan 0.000 0.439 82 I N 1.332 121.843 120.570 -0.099 0.000 2.163 82 I HA -0.328 3.866 4.170 0.041 0.000 0.243 82 I C 2.289 178.314 176.117 -0.154 0.000 1.085 82 I CA 1.343 62.574 61.300 -0.115 0.000 1.347 82 I CB -0.360 37.573 38.000 -0.113 0.000 1.044 82 I HN 0.131 nan 8.210 nan 0.000 0.408 83 L N 0.477 121.550 121.223 -0.249 0.000 2.012 83 L HA -0.269 4.096 4.340 0.041 0.000 0.210 83 L C 2.681 179.478 176.870 -0.122 0.000 1.073 83 L CA 1.603 56.310 54.840 -0.222 0.000 0.748 83 L CB -0.565 41.312 42.059 -0.304 0.000 0.891 83 L HN 0.246 nan 8.230 nan 0.000 0.431 84 K N -0.042 120.298 120.400 -0.100 0.000 2.057 84 K HA -0.165 4.179 4.320 0.041 0.000 0.206 84 K C 1.884 178.454 176.600 -0.049 0.000 1.050 84 K CA 1.474 57.724 56.287 -0.061 0.000 0.935 84 K CB 0.063 32.534 32.500 -0.048 0.000 0.715 84 K HN 0.283 nan 8.250 nan 0.000 0.439 85 N N 0.936 119.605 118.700 -0.052 0.000 2.188 85 N HA -0.110 4.655 4.740 0.041 0.000 0.184 85 N C 1.757 177.244 175.510 -0.038 0.000 1.018 85 N CA 0.883 53.910 53.050 -0.039 0.000 0.858 85 N CB -0.139 38.327 38.487 -0.035 0.000 0.989 85 N HN 0.200 nan 8.380 nan 0.000 0.426 86 L N 0.297 121.491 121.223 -0.049 0.000 2.217 86 L HA -0.020 4.345 4.340 0.041 0.000 0.211 86 L C 1.977 178.827 176.870 -0.034 0.000 1.107 86 L CA 0.634 55.449 54.840 -0.041 0.000 0.783 86 L CB -0.213 41.815 42.059 -0.051 0.000 0.919 86 L HN 0.087 nan 8.230 nan 0.000 0.442 87 S N -0.366 115.312 115.700 -0.037 0.000 2.357 87 S HA -0.162 4.332 4.470 0.041 0.000 0.221 87 S C 2.004 176.591 174.600 -0.022 0.000 1.031 87 S CA 0.937 59.120 58.200 -0.028 0.000 0.982 87 S CB -0.239 62.944 63.200 -0.028 0.000 0.853 87 S HN 0.345 nan 8.310 nan 0.000 0.458 88 R N 2.309 122.795 120.500 -0.023 0.000 2.083 88 R HA -0.152 4.212 4.340 0.041 0.000 0.237 88 R C 1.485 177.776 176.300 -0.015 0.000 1.137 88 R CA 1.961 58.051 56.100 -0.017 0.000 0.951 88 R CB -0.347 29.943 30.300 -0.018 0.000 0.851 88 R HN 0.551 nan 8.270 nan 0.000 0.434 89 N N -0.144 118.546 118.700 -0.016 0.000 2.322 89 N HA -0.021 4.744 4.740 0.041 0.000 0.194 89 N C -0.310 175.193 175.510 -0.012 0.000 1.126 89 N CA 0.187 53.229 53.050 -0.013 0.000 0.845 89 N CB 0.180 38.659 38.487 -0.013 0.000 0.976 89 N HN 0.227 nan 8.380 nan 0.000 0.475 90 R N -1.758 118.734 120.500 -0.013 0.000 3.963 90 R HA -0.182 4.183 4.340 0.041 0.000 0.394 90 R C 0.408 176.702 176.300 -0.011 0.000 1.131 90 R CA 0.870 56.963 56.100 -0.011 0.000 1.059 90 R CB -1.573 28.722 30.300 -0.008 0.000 1.614 90 R HN 0.183 nan 8.270 nan 0.000 0.546 91 R N 0.749 121.241 120.500 -0.013 0.000 2.235 91 R HA 0.162 4.526 4.340 0.041 0.000 0.213 91 R C 0.782 177.073 176.300 -0.014 0.000 1.059 91 R CA 0.864 56.957 56.100 -0.013 0.000 0.997 91 R CB 0.269 30.561 30.300 -0.014 0.000 0.884 91 R HN 0.231 nan 8.270 nan 0.000 0.462 92 L N 1.222 122.434 121.223 -0.017 0.000 2.313 92 L HA 0.275 4.639 4.340 0.041 0.000 0.273 92 L C -0.518 176.345 176.870 -0.013 0.000 1.028 92 L CA -0.827 54.003 54.840 -0.017 0.000 0.871 92 L CB 1.843 43.886 42.059 -0.026 0.000 1.242 92 L HN -0.179 nan 8.230 nan 0.000 0.434 93 V N 2.415 122.324 119.914 -0.008 0.000 2.220 93 V HA 0.129 4.273 4.120 0.041 0.000 0.236 93 V C 0.602 176.693 176.094 -0.005 0.000 1.314 93 V CA 0.463 62.760 62.300 -0.006 0.000 1.349 93 V CB -0.962 30.859 31.823 -0.004 0.000 1.428 93 V HN 0.835 nan 8.190 nan 0.000 0.495 94 S N 2.439 118.135 115.700 -0.007 0.000 2.718 94 S HA 0.295 4.790 4.470 0.041 0.000 0.271 94 S C -2.209 172.385 174.600 -0.009 0.000 0.999 94 S CA -0.764 57.432 58.200 -0.006 0.000 0.899 94 S CB 1.422 64.619 63.200 -0.005 0.000 1.148 94 S HN 0.585 nan 8.310 nan 0.000 0.463 95 D N 1.499 121.895 120.400 -0.007 0.000 2.575 95 D HA 0.733 5.397 4.640 0.041 0.000 0.236 95 D C 0.359 176.655 176.300 -0.007 0.000 1.075 95 D CA 0.780 54.774 54.000 -0.009 0.000 0.860 95 D CB 1.576 42.372 40.800 -0.007 0.000 1.475 95 D HN 1.151 nan 8.370 nan 0.000 0.474 96 K N -0.660 119.734 120.400 -0.010 0.000 3.341 96 K HA -0.133 4.212 4.320 0.041 0.000 0.305 96 K C 0.205 176.804 176.600 -0.002 0.000 1.270 96 K CA 0.938 57.222 56.287 -0.006 0.000 0.897 96 K CB -2.425 30.076 32.500 0.001 0.000 1.264 96 K HN 0.388 nan 8.250 nan 0.000 0.468 97 V N 0.648 120.558 119.914 -0.007 0.000 2.572 97 V HA 0.543 4.687 4.120 0.041 0.000 0.291 97 V C 1.885 177.981 176.094 0.003 0.000 1.039 97 V CA 1.804 64.104 62.300 0.001 0.000 1.055 97 V CB 0.485 32.306 31.823 -0.002 0.000 0.969 97 V HN 2.188 nan 8.190 nan 0.000 0.482 98 G N 3.986 112.803 108.800 0.029 0.000 2.168 98 G HA2 -0.310 3.674 3.960 0.041 0.000 0.257 98 G HA3 -0.310 3.674 3.960 0.041 0.000 0.257 98 G C 0.321 175.266 174.900 0.075 0.000 0.997 98 G CA 0.758 45.898 45.100 0.066 0.000 0.708 98 G HN 0.966 nan 8.290 nan 0.000 0.520 99 Q N 0.041 119.867 119.800 0.042 0.000 2.432 99 Q HA 0.566 4.930 4.340 0.041 0.000 0.264 99 Q C 1.144 177.182 176.000 0.063 0.000 1.035 99 Q CA 0.178 56.004 55.803 0.038 0.000 0.908 99 Q CB 0.434 29.184 28.738 0.020 0.000 1.280 99 Q HN 1.007 nan 8.270 nan 0.000 0.455 100 A N 1.668 124.527 122.820 0.065 0.000 2.429 100 A HA 0.312 4.657 4.320 0.041 0.000 0.242 100 A C -0.163 177.447 177.584 0.043 0.000 1.088 100 A CA 0.011 52.086 52.037 0.063 0.000 0.784 100 A CB -0.195 18.840 19.000 0.059 0.000 1.038 100 A HN 0.905 nan 8.150 nan 0.000 0.501 101 C N -1.099 118.225 119.300 0.039 0.000 2.994 101 C HA 0.675 5.159 4.460 0.041 0.000 0.304 101 C C 0.076 175.081 174.990 0.025 0.000 1.273 101 C CA -1.111 57.926 59.018 0.032 0.000 1.537 101 C CB 0.491 28.253 27.740 0.037 0.000 2.001 101 C HN 1.085 nan 8.230 nan 0.000 0.471 102 c N 3.900 122.514 118.600 0.023 0.000 2.540 102 c HA 0.718 5.312 4.570 0.041 0.000 0.377 102 c C 0.127 174.224 174.090 0.012 0.000 1.274 102 c CA 0.326 56.662 56.329 0.011 0.000 1.718 102 c CB -1.598 40.920 42.510 0.012 0.000 2.391 102 c HN 0.908 nan 8.230 nan 0.000 0.565 103 R N 5.038 125.531 120.500 -0.012 0.000 2.808 103 R HA 0.533 4.897 4.340 0.041 0.000 0.272 103 R C -2.977 173.268 176.300 -0.091 0.000 0.995 103 R CA -2.234 53.855 56.100 -0.020 0.000 0.917 103 R CB 1.239 31.542 30.300 0.004 0.000 1.217 103 R HN 0.357 nan 8.270 nan 0.000 0.471 104 P HA 0.220 nan 4.420 nan 0.000 0.271 104 P C 0.618 177.717 177.300 -0.334 0.000 1.216 104 P CA 0.001 62.883 63.100 -0.363 0.000 0.771 104 P CB 0.324 31.588 31.700 -0.726 0.000 0.864 105 I N -0.186 120.213 120.570 -0.284 0.000 4.082 105 I HA 0.651 4.845 4.170 0.041 0.000 0.337 105 I C 0.255 176.260 176.117 -0.186 0.000 1.352 105 I CA -0.264 60.928 61.300 -0.180 0.000 1.097 105 I CB 0.456 38.398 38.000 -0.097 0.000 1.048 105 I HN 0.138 nan 8.210 nan 0.000 0.393 106 A N 0.672 123.298 122.820 -0.323 0.000 2.604 106 A HA 0.768 5.112 4.320 0.041 0.000 0.295 106 A C -1.704 175.638 177.584 -0.404 0.000 1.067 106 A CA -0.336 51.569 52.037 -0.220 0.000 0.683 106 A CB 1.034 19.978 19.000 -0.093 0.000 1.281 106 A HN 0.147 nan 8.150 nan 0.000 0.407 107 F N 1.024 120.961 119.950 -0.022 0.000 2.492 107 F HA 0.435 4.984 4.527 0.036 0.000 0.327 107 F C 0.451 176.224 175.800 -0.046 0.000 1.079 107 F CA -0.312 57.665 58.000 -0.039 0.000 0.967 107 F CB 1.485 40.479 39.000 -0.011 0.000 1.169 107 F HN 0.535 nan 8.300 nan 0.000 0.472 108 D N 1.132 121.593 120.400 0.101 0.000 2.362 108 D HA 0.014 4.679 4.640 0.041 0.000 0.238 108 D C -0.313 176.048 176.300 0.101 0.000 1.212 108 D CA 0.180 54.205 54.000 0.043 0.000 0.902 108 D CB 0.537 41.316 40.800 -0.035 0.000 1.180 108 D HN 0.383 nan 8.370 nan 0.000 0.445 109 D N 0.548 121.008 120.400 0.100 0.000 2.368 109 D HA 0.024 4.688 4.640 0.041 0.000 0.240 109 D C -0.128 176.292 176.300 0.201 0.000 1.169 109 D CA 0.017 54.089 54.000 0.121 0.000 0.906 109 D CB 0.421 41.273 40.800 0.087 0.000 1.187 109 D HN 0.169 nan 8.370 nan 0.000 0.435 110 D N 0.493 120.994 120.400 0.169 0.000 2.506 110 D HA 0.097 4.761 4.640 0.041 0.000 0.234 110 D C 0.030 176.432 176.300 0.171 0.000 1.143 110 D CA 0.138 54.245 54.000 0.179 0.000 0.871 110 D CB 0.507 41.356 40.800 0.083 0.000 1.190 110 D HN 0.136 nan 8.370 nan 0.000 0.459 111 L N 1.255 122.553 121.223 0.125 0.000 2.333 111 L HA 0.386 4.750 4.340 0.041 0.000 0.280 111 L C -0.309 176.604 176.870 0.070 0.000 1.004 111 L CA -0.231 54.665 54.840 0.094 0.000 0.820 111 L CB 1.406 43.502 42.059 0.062 0.000 1.247 111 L HN 0.451 nan 8.230 nan 0.000 0.416 112 S N 3.386 119.144 115.700 0.097 0.000 2.648 112 S HA 0.923 5.417 4.470 0.041 0.000 0.305 112 S C -0.734 173.988 174.600 0.202 0.000 1.094 112 S CA -0.587 57.626 58.200 0.022 0.000 0.983 112 S CB 1.770 64.936 63.200 -0.057 0.000 1.101 112 S HN 0.648 nan 8.310 nan 0.000 0.514 113 F N -1.340 118.666 119.950 0.093 0.000 2.719 113 F HA 0.725 5.275 4.527 0.039 0.000 0.309 113 F C -1.870 174.005 175.800 0.126 0.000 1.138 113 F CA -1.451 56.604 58.000 0.093 0.000 0.943 113 F CB 0.847 39.835 39.000 -0.020 0.000 1.304 113 F HN 0.637 nan 8.300 nan 0.000 0.445 114 L N 3.187 124.491 121.223 0.136 0.000 2.282 114 L HA 0.522 4.886 4.340 0.041 0.000 0.288 114 L C -0.386 176.517 176.870 0.054 0.000 1.033 114 L CA -0.054 54.650 54.840 -0.227 0.000 0.807 114 L CB 0.571 42.372 42.059 -0.431 0.000 1.209 114 L HN 0.825 nan 8.230 nan 0.000 0.423 115 D N 1.853 122.302 120.400 0.082 0.000 2.478 115 D HA 0.096 4.761 4.640 0.041 0.000 0.274 115 D C 0.288 176.628 176.300 0.066 0.000 1.234 115 D CA -0.179 53.933 54.000 0.187 0.000 1.069 115 D CB 0.518 41.514 40.800 0.327 0.000 1.113 115 D HN 0.512 nan 8.370 nan 0.000 0.571 116 D N -1.241 119.205 120.400 0.076 0.000 2.269 116 D HA -0.075 4.589 4.640 0.041 0.000 0.208 116 D C 0.506 176.817 176.300 0.019 0.000 0.963 116 D CA 0.678 54.699 54.000 0.036 0.000 0.864 116 D CB -0.173 40.649 40.800 0.037 0.000 0.936 116 D HN 0.347 nan 8.370 nan 0.000 0.505 117 N N 0.579 119.296 118.700 0.028 0.000 2.276 117 N HA 0.088 4.852 4.740 0.041 0.000 0.212 117 N C 0.438 175.932 175.510 -0.026 0.000 1.127 117 N CA -0.035 53.021 53.050 0.011 0.000 0.834 117 N CB 0.667 39.174 38.487 0.033 0.000 1.014 117 N HN 0.171 nan 8.380 nan 0.000 0.491 118 L N -0.694 120.493 121.223 -0.061 0.000 3.737 118 L HA -0.209 4.156 4.340 0.041 0.000 0.418 118 L C -0.710 176.038 176.870 -0.203 0.000 1.216 118 L CA 0.199 54.952 54.840 -0.145 0.000 0.915 118 L CB -2.111 39.883 42.059 -0.109 0.000 1.834 118 L HN -0.101 nan 8.230 nan 0.000 0.943 119 V N -0.623 119.185 119.914 -0.176 0.000 2.483 119 V HA 0.420 4.564 4.120 0.041 0.000 0.295 119 V C 0.197 176.043 176.094 -0.413 0.000 1.035 119 V CA -0.525 61.633 62.300 -0.236 0.000 0.896 119 V CB 1.626 33.367 31.823 -0.137 0.000 0.986 119 V HN 0.033 nan 8.190 nan 0.000 0.447 120 Y N 3.854 123.922 120.300 -0.387 0.000 2.301 120 Y HA 0.511 5.085 4.550 0.040 0.000 0.325 120 Y C 0.706 176.101 175.900 -0.841 0.000 1.203 120 Y CA -0.058 57.763 58.100 -0.464 0.000 1.255 120 Y CB 0.797 39.082 38.460 -0.291 0.000 1.232 120 Y HN 0.595 nan 8.280 nan 0.000 0.501 121 H N 2.736 121.535 119.070 -0.452 0.000 2.928 121 H HA 0.551 5.132 4.556 0.041 0.000 0.371 121 H C -1.381 173.579 175.328 -0.613 0.000 1.186 121 H CA -0.849 54.845 56.048 -0.591 0.000 1.134 121 H CB 2.403 31.604 29.762 -0.935 0.000 1.824 121 H HN 0.442 nan 8.280 nan 0.000 0.554 122 I N 2.015 122.462 120.570 -0.205 0.000 2.466 122 I HA 0.175 4.369 4.170 0.041 0.000 0.289 122 I C -0.388 175.709 176.117 -0.033 0.000 1.026 122 I CA -0.229 60.992 61.300 -0.132 0.000 1.078 122 I CB 2.104 40.058 38.000 -0.076 0.000 1.249 122 I HN 0.171 nan 8.210 nan 0.000 0.429 123 L N 6.604 127.807 121.223 -0.035 0.000 2.305 123 L HA 0.538 4.903 4.340 0.041 0.000 0.281 123 L C -0.052 176.813 176.870 -0.009 0.000 1.085 123 L CA -0.339 54.467 54.840 -0.057 0.000 0.813 123 L CB 0.631 42.492 42.059 -0.329 0.000 1.157 123 L HN 0.568 nan 8.230 nan 0.000 0.436 124 R N 3.329 123.889 120.500 0.099 0.000 2.670 124 R HA 0.361 4.725 4.340 0.041 0.000 0.289 124 R C -0.411 175.969 176.300 0.133 0.000 0.965 124 R CA -0.998 55.188 56.100 0.144 0.000 0.899 124 R CB 1.702 32.030 30.300 0.047 0.000 1.173 124 R HN 0.435 nan 8.270 nan 0.000 0.456 125 K N 1.972 122.394 120.400 0.037 0.000 3.077 125 K HA -0.205 4.139 4.320 0.041 0.000 0.264 125 K C 0.681 177.214 176.600 -0.112 0.000 1.008 125 K CA 1.124 57.170 56.287 -0.401 0.000 0.740 125 K CB -1.068 30.949 32.500 -0.806 0.000 1.273 125 K HN 0.787 nan 8.250 nan 0.000 0.477 126 H N -2.223 116.919 119.070 0.120 0.000 2.654 126 H HA 0.245 4.826 4.556 0.042 0.000 0.264 126 H C 0.183 175.796 175.328 0.476 0.000 0.954 126 H CA 0.178 56.387 56.048 0.268 0.000 1.199 126 H CB 0.844 30.748 29.762 0.236 0.000 1.446 126 H HN 0.087 nan 8.280 nan 0.000 0.516 127 S N 0.106 115.733 115.700 -0.121 0.000 2.540 127 S HA 0.661 5.155 4.470 0.041 0.000 0.275 127 S C -1.030 173.547 174.600 -0.037 0.000 1.123 127 S CA -0.217 57.892 58.200 -0.153 0.000 0.907 127 S CB 1.522 64.485 63.200 -0.394 0.000 1.081 127 S HN 0.638 nan 8.310 nan 0.000 0.476 128 A N 3.108 125.816 122.820 -0.186 0.000 2.327 128 A HA 0.543 4.887 4.320 0.041 0.000 0.283 128 A C 0.766 178.219 177.584 -0.219 0.000 1.127 128 A CA -0.371 51.509 52.037 -0.263 0.000 0.810 128 A CB 0.631 19.453 19.000 -0.295 0.000 1.066 128 A HN 0.961 nan 8.150 nan 0.000 0.492 129 K N 0.883 121.157 120.400 -0.209 0.000 2.287 129 K HA 0.161 4.506 4.320 0.041 0.000 0.199 129 K C 0.371 176.882 176.600 -0.148 0.000 1.061 129 K CA 0.552 56.754 56.287 -0.141 0.000 0.976 129 K CB 0.245 32.696 32.500 -0.082 0.000 0.898 129 K HN 0.744 nan 8.250 nan 0.000 0.492 130 R N -0.181 120.210 120.500 -0.182 0.000 2.725 130 R HA 0.393 4.758 4.340 0.041 0.000 0.277 130 R C -1.378 174.817 176.300 -0.175 0.000 0.987 130 R CA -0.897 55.112 56.100 -0.152 0.000 0.901 130 R CB 2.172 32.404 30.300 -0.114 0.000 1.207 130 R HN 0.086 nan 8.270 nan 0.000 0.463 131 c N 0.778 119.296 118.600 -0.136 0.000 2.454 131 c HA 0.950 5.544 4.570 0.041 0.000 0.336 131 c C 0.529 174.568 174.090 -0.085 0.000 1.189 131 c CA -0.476 55.781 56.329 -0.120 0.000 1.877 131 c CB 1.336 43.781 42.510 -0.107 0.000 2.348 131 c HN 0.973 nan 8.230 nan 0.000 0.508 132 G N 0.050 108.808 108.800 -0.069 0.000 2.677 132 G HA2 0.555 4.539 3.960 0.041 0.000 0.291 132 G HA3 0.555 4.539 3.960 0.041 0.000 0.291 132 G C -1.531 173.354 174.900 -0.026 0.000 1.435 132 G CA -0.334 44.740 45.100 -0.044 0.000 0.826 132 G HN 0.818 nan 8.290 nan 0.000 0.491 133 c N 1.028 119.621 118.600 -0.011 0.000 2.415 133 c HA 0.698 5.293 4.570 0.041 0.000 0.369 133 c C 0.796 174.893 174.090 0.011 0.000 1.279 133 c CA -0.269 56.063 56.329 0.004 0.000 1.886 133 c CB -1.856 40.660 42.510 0.009 0.000 2.468 133 c HN 0.652 nan 8.230 nan 0.000 0.553 134 I N 0.000 120.581 120.570 0.019 0.000 2.984 134 I HA 0.000 4.194 4.170 0.041 0.000 0.288 134 I CA 0.000 61.314 61.300 0.023 0.000 1.566 134 I CB 0.000 38.007 38.000 0.012 0.000 1.214 134 I HN 0.000 nan 8.210 nan 0.000 0.494