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 2z35_1_B DATA FIRST_RESID 3 DATA SEQUENCE AVTQSPRNKV AVTGEKVTLS cNQTNNHNNM YWYRQDTGHG LRLIYYSYGA DATA SEQUENCE GSTEKGDIPD GXYKASRPSQ ENFSLTLESA TPSQTSVYFc ASGDASGAXX DATA SEQUENCE XETLYFGPGT RLTVL 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.802 177.584 0.364 0.000 1.274 3 A CA 0.000 52.213 52.037 0.293 0.000 0.836 3 A CB 0.000 19.183 19.000 0.305 0.000 0.831 4 V N 2.288 122.353 119.914 0.252 0.000 2.668 4 V HA 0.613 4.736 4.120 0.004 0.000 0.304 4 V C -0.663 175.496 176.094 0.108 0.000 1.071 4 V CA 0.165 62.526 62.300 0.102 0.000 0.894 4 V CB 1.761 33.547 31.823 -0.062 0.000 1.008 4 V HN 0.847 nan 8.190 nan 0.000 0.425 5 T N 2.026 116.633 114.554 0.088 0.000 2.863 5 T HA 0.813 5.166 4.350 0.004 0.000 0.285 5 T C -0.807 173.955 174.700 0.103 0.000 1.009 5 T CA -0.834 61.326 62.100 0.100 0.000 0.989 5 T CB 2.279 71.201 68.868 0.091 0.000 1.004 5 T HN 0.568 nan 8.240 nan 0.000 0.455 6 Q N 0.838 120.714 119.800 0.126 0.000 2.399 6 Q HA 0.759 5.101 4.340 0.004 0.000 0.276 6 Q C -0.981 175.100 176.000 0.134 0.000 1.098 6 Q CA -1.154 54.746 55.803 0.162 0.000 0.827 6 Q CB 2.410 31.275 28.738 0.211 0.000 1.386 6 Q HN 0.978 nan 8.270 nan 0.000 0.443 7 S N 0.002 115.785 115.700 0.138 0.000 2.543 7 S HA 0.619 5.091 4.470 0.004 0.000 0.273 7 S C -2.971 171.667 174.600 0.062 0.000 1.152 7 S CA -1.184 57.068 58.200 0.086 0.000 0.910 7 S CB 2.130 65.370 63.200 0.066 0.000 1.105 7 S HN 0.366 nan 8.310 nan 0.000 0.465 8 P HA 0.398 nan 4.420 nan 0.000 0.278 8 P C 0.188 177.510 177.300 0.037 0.000 1.266 8 P CA -0.703 62.413 63.100 0.026 0.000 0.807 8 P CB 1.308 33.009 31.700 0.002 0.000 1.094 9 R N 0.698 121.220 120.500 0.037 0.000 2.093 9 R HA 0.066 4.408 4.340 0.004 0.000 0.224 9 R C 0.094 176.408 176.300 0.023 0.000 1.101 9 R CA 0.872 56.996 56.100 0.039 0.000 0.979 9 R CB 0.144 30.470 30.300 0.044 0.000 0.877 9 R HN 0.479 nan 8.270 nan 0.000 0.441 10 N N 0.650 119.360 118.700 0.017 0.000 2.295 10 N HA 0.186 4.928 4.740 0.004 0.000 0.293 10 N C -1.843 173.668 175.510 0.001 0.000 1.040 10 N CA -0.501 52.556 53.050 0.011 0.000 0.840 10 N CB 2.259 40.755 38.487 0.013 0.000 1.468 10 N HN -0.047 nan 8.380 nan 0.000 0.478 11 K N 0.917 121.315 120.400 -0.003 0.000 2.543 11 K HA 0.503 4.825 4.320 0.004 0.000 0.255 11 K C -1.952 174.640 176.600 -0.013 0.000 0.934 11 K CA -0.508 55.768 56.287 -0.017 0.000 0.810 11 K CB 1.470 33.945 32.500 -0.041 0.000 1.315 11 K HN 0.166 nan 8.250 nan 0.000 0.433 12 V N 2.971 122.875 119.914 -0.017 0.000 2.487 12 V HA 0.891 5.014 4.120 0.004 0.000 0.298 12 V C -0.549 175.530 176.094 -0.025 0.000 1.028 12 V CA -0.543 61.749 62.300 -0.014 0.000 0.860 12 V CB 1.324 33.142 31.823 -0.007 0.000 0.991 12 V HN 0.940 nan 8.190 nan 0.000 0.427 13 A N 4.088 126.891 122.820 -0.029 0.000 2.386 13 A HA 0.990 5.312 4.320 0.004 0.000 0.308 13 A C -0.500 177.066 177.584 -0.031 0.000 1.128 13 A CA -0.606 51.408 52.037 -0.039 0.000 0.789 13 A CB 2.073 21.038 19.000 -0.058 0.000 1.325 13 A HN 1.315 nan 8.150 nan 0.000 0.437 14 V N -1.858 118.035 119.914 -0.034 0.000 2.850 14 V HA 0.686 4.808 4.120 0.004 0.000 0.315 14 V C 0.273 176.346 176.094 -0.036 0.000 1.064 14 V CA -0.604 61.678 62.300 -0.029 0.000 0.979 14 V CB 0.995 32.803 31.823 -0.026 0.000 1.039 14 V HN 0.827 nan 8.190 nan 0.000 0.452 15 T N 3.091 117.627 114.554 -0.031 0.000 2.866 15 T HA 0.415 4.767 4.350 0.004 0.000 0.293 15 T C 1.297 175.972 174.700 -0.042 0.000 1.005 15 T CA 1.561 63.639 62.100 -0.036 0.000 1.162 15 T CB 0.047 68.898 68.868 -0.028 0.000 0.968 15 T HN 2.026 nan 8.240 nan 0.000 0.530 16 G N 2.948 111.716 108.800 -0.053 0.000 2.213 16 G HA2 -0.218 3.745 3.960 0.004 0.000 0.236 16 G HA3 -0.218 3.745 3.960 0.004 0.000 0.236 16 G C 0.055 174.918 174.900 -0.060 0.000 0.991 16 G CA 0.153 45.221 45.100 -0.054 0.000 0.629 16 G HN 0.782 nan 8.290 nan 0.000 0.517 17 E N 0.867 121.029 120.200 -0.062 0.000 2.404 17 E HA 0.408 4.760 4.350 0.004 0.000 0.261 17 E C 0.302 176.850 176.600 -0.086 0.000 1.074 17 E CA -0.311 56.049 56.400 -0.066 0.000 0.917 17 E CB 0.336 29.999 29.700 -0.062 0.000 0.965 17 E HN 0.309 nan 8.360 nan 0.000 0.433 18 K N 3.340 123.689 120.400 -0.085 0.000 2.253 18 K HA 0.264 4.586 4.320 0.004 0.000 0.277 18 K C -1.506 175.024 176.600 -0.116 0.000 1.053 18 K CA -0.582 55.644 56.287 -0.102 0.000 0.892 18 K CB 0.838 33.286 32.500 -0.087 0.000 1.102 18 K HN 0.226 nan 8.250 nan 0.000 0.469 19 V N 3.511 123.335 119.914 -0.151 0.000 2.459 19 V HA 0.349 4.471 4.120 0.004 0.000 0.295 19 V C -0.333 175.634 176.094 -0.211 0.000 1.029 19 V CA -0.809 61.387 62.300 -0.172 0.000 0.874 19 V CB 1.782 33.487 31.823 -0.197 0.000 0.985 19 V HN 0.805 nan 8.190 nan 0.000 0.438 20 T N 5.991 120.430 114.554 -0.191 0.000 2.792 20 T HA 0.642 4.994 4.350 0.004 0.000 0.280 20 T C -0.749 173.814 174.700 -0.228 0.000 0.990 20 T CA -0.383 61.590 62.100 -0.213 0.000 0.960 20 T CB 1.233 70.015 68.868 -0.144 0.000 0.939 20 T HN 0.217 nan 8.240 nan 0.000 0.439 21 L N 2.860 123.879 121.223 -0.341 0.000 2.307 21 L HA 0.558 4.900 4.340 0.004 0.000 0.284 21 L C 0.357 177.164 176.870 -0.105 0.000 1.023 21 L CA -0.187 54.471 54.840 -0.304 0.000 0.810 21 L CB 1.628 43.286 42.059 -0.669 0.000 1.231 21 L HN 0.590 nan 8.230 nan 0.000 0.423 22 S N 1.531 117.283 115.700 0.087 0.000 2.475 22 S HA 0.567 5.039 4.470 0.004 0.000 0.298 22 S C -0.791 174.002 174.600 0.321 0.000 1.119 22 S CA -0.497 57.814 58.200 0.184 0.000 1.085 22 S CB 1.410 64.668 63.200 0.095 0.000 1.028 22 S HN 0.701 nan 8.310 nan 0.000 0.489 23 c N 3.838 122.638 118.600 0.333 0.000 2.441 23 c HA 0.736 5.308 4.570 0.004 0.000 0.318 23 c C -0.587 173.583 174.090 0.133 0.000 1.222 23 c CA -0.684 55.768 56.329 0.206 0.000 1.474 23 c CB 0.214 42.761 42.510 0.061 0.000 2.125 23 c HN 0.988 nan 8.230 nan 0.000 0.479 24 N N 3.221 121.972 118.700 0.085 0.000 2.352 24 N HA 0.540 5.282 4.740 0.004 0.000 0.291 24 N C -0.812 174.726 175.510 0.047 0.000 1.040 24 N CA -0.312 52.780 53.050 0.070 0.000 0.864 24 N CB 1.478 40.008 38.487 0.072 0.000 1.440 24 N HN 0.846 nan 8.380 nan 0.000 0.483 25 Q N 0.536 120.357 119.800 0.036 0.000 2.241 25 Q HA 0.557 4.899 4.340 0.004 0.000 0.262 25 Q C -0.276 175.765 176.000 0.068 0.000 1.014 25 Q CA -0.764 55.065 55.803 0.043 0.000 0.885 25 Q CB 1.621 30.359 28.738 -0.000 0.000 1.311 25 Q HN 0.551 nan 8.270 nan 0.000 0.461 26 T N -3.254 111.365 114.554 0.108 0.000 3.111 26 T HA 0.285 4.637 4.350 0.004 0.000 0.284 26 T C 0.133 174.853 174.700 0.033 0.000 0.983 26 T CA -0.198 61.943 62.100 0.067 0.000 0.900 26 T CB -0.437 68.474 68.868 0.071 0.000 1.132 26 T HN 0.722 nan 8.240 nan 0.000 0.531 27 N N 1.500 120.215 118.700 0.025 0.000 2.204 27 N HA 0.189 4.931 4.740 0.004 0.000 0.219 27 N C -0.515 174.819 175.510 -0.295 0.000 1.151 27 N CA -0.384 52.587 53.050 -0.130 0.000 0.867 27 N CB 0.138 38.538 38.487 -0.144 0.000 1.043 27 N HN 0.272 nan 8.380 nan 0.000 0.516 28 N N 1.141 119.746 118.700 -0.159 0.000 2.708 28 N HA -0.188 4.554 4.740 0.004 0.000 0.249 28 N C -0.951 174.482 175.510 -0.128 0.000 1.097 28 N CA 0.656 53.634 53.050 -0.121 0.000 0.710 28 N CB -1.270 37.166 38.487 -0.084 0.000 1.032 28 N HN 0.436 nan 8.380 nan 0.000 0.551 29 H N 0.144 119.243 119.070 0.048 0.000 2.771 29 H HA 0.115 4.673 4.556 0.003 0.000 0.364 29 H C 1.343 176.668 175.328 -0.006 0.000 1.133 29 H CA 0.072 56.146 56.048 0.042 0.000 1.423 29 H CB 0.668 30.475 29.762 0.075 0.000 1.425 29 H HN 0.229 nan 8.280 nan 0.000 0.606 30 N N 1.243 120.019 118.700 0.127 0.000 2.354 30 N HA -0.098 4.644 4.740 0.004 0.000 0.179 30 N C -0.228 175.267 175.510 -0.026 0.000 1.021 30 N CA 0.617 53.690 53.050 0.038 0.000 0.887 30 N CB 0.223 38.740 38.487 0.051 0.000 0.974 30 N HN 0.455 nan 8.380 nan 0.000 0.437 31 N N 0.635 119.333 118.700 -0.004 0.000 2.421 31 N HA 0.360 5.103 4.740 0.004 0.000 0.285 31 N C -0.582 174.761 175.510 -0.277 0.000 1.027 31 N CA 0.056 53.003 53.050 -0.171 0.000 0.918 31 N CB 1.605 40.083 38.487 -0.014 0.000 1.152 31 N HN -0.011 nan 8.380 nan 0.000 0.485 32 M N 2.087 121.318 119.600 -0.616 0.000 2.457 32 M HA 0.438 4.920 4.480 0.004 0.000 0.300 32 M C -1.506 174.430 176.300 -0.607 0.000 1.141 32 M CA -0.704 54.293 55.300 -0.504 0.000 0.901 32 M CB 1.948 34.221 32.600 -0.545 0.000 1.687 32 M HN 0.393 nan 8.290 nan 0.000 0.449 33 Y N -0.297 119.993 120.300 -0.016 0.000 2.477 33 Y HA 0.465 5.018 4.550 0.004 0.000 0.347 33 Y C -1.379 174.604 175.900 0.138 0.000 0.981 33 Y CA -0.882 57.314 58.100 0.160 0.000 1.033 33 Y CB 1.464 39.971 38.460 0.078 0.000 1.245 33 Y HN 0.642 nan 8.280 nan 0.000 0.455 34 W N 2.904 124.453 121.300 0.415 0.000 2.361 34 W HA 0.600 5.262 4.660 0.004 0.000 0.314 34 W C -1.383 175.207 176.519 0.119 0.000 1.041 34 W CA -0.513 56.986 57.345 0.256 0.000 1.241 34 W CB 1.027 30.517 29.460 0.051 0.000 1.279 34 W HN 0.415 nan 8.180 nan 0.000 0.436 35 Y N 2.302 122.924 120.300 0.537 0.000 2.524 35 Y HA 0.582 5.135 4.550 0.005 0.000 0.344 35 Y C 0.193 176.230 175.900 0.229 0.000 1.012 35 Y CA -1.479 56.824 58.100 0.339 0.000 1.068 35 Y CB 1.852 40.511 38.460 0.331 0.000 1.249 35 Y HN 0.316 nan 8.280 nan 0.000 0.468 36 R N 1.309 121.910 120.500 0.168 0.000 2.637 36 R HA 0.536 4.879 4.340 0.004 0.000 0.291 36 R C -1.327 174.976 176.300 0.006 0.000 0.963 36 R CA -1.075 54.915 56.100 -0.184 0.000 0.901 36 R CB 2.084 32.072 30.300 -0.520 0.000 1.160 36 R HN 0.640 nan 8.270 nan 0.000 0.457 37 Q N 2.747 122.552 119.800 0.008 0.000 2.333 37 Q HA 0.234 4.576 4.340 0.004 0.000 0.265 37 Q C -1.413 174.603 176.000 0.027 0.000 0.989 37 Q CA -0.550 55.297 55.803 0.073 0.000 0.842 37 Q CB 1.621 30.476 28.738 0.195 0.000 1.262 37 Q HN 0.706 nan 8.270 nan 0.000 0.451 38 D N 3.108 123.539 120.400 0.053 0.000 2.780 38 D HA 0.170 4.812 4.640 0.004 0.000 0.242 38 D C -0.428 175.939 176.300 0.113 0.000 1.135 38 D CA -0.308 53.739 54.000 0.078 0.000 0.859 38 D CB 2.038 42.889 40.800 0.086 0.000 1.530 38 D HN 0.674 nan 8.370 nan 0.000 0.493 39 T N -1.643 112.959 114.554 0.079 0.000 2.908 39 T HA 0.359 4.712 4.350 0.004 0.000 0.301 39 T C 1.298 176.012 174.700 0.023 0.000 1.019 39 T CA 0.466 62.591 62.100 0.042 0.000 1.152 39 T CB 1.005 69.888 68.868 0.026 0.000 0.966 39 T HN 0.729 nan 8.240 nan 0.000 0.540 40 G N 2.236 111.006 108.800 -0.049 0.000 2.199 40 G HA2 -0.249 3.713 3.960 0.004 0.000 0.254 40 G HA3 -0.249 3.713 3.960 0.004 0.000 0.254 40 G C 0.607 175.304 174.900 -0.339 0.000 0.982 40 G CA 0.457 45.447 45.100 -0.184 0.000 0.632 40 G HN 0.866 nan 8.290 nan 0.000 0.529 41 H N -0.281 118.786 119.070 -0.004 0.000 3.457 41 H HA 0.344 4.902 4.556 0.003 0.000 0.255 41 H C 2.001 177.326 175.328 -0.005 0.000 1.082 41 H CA 0.975 57.023 56.048 0.000 0.000 1.189 41 H CB 0.794 30.560 29.762 0.008 0.000 1.511 41 H HN 1.273 nan 8.280 nan 0.000 0.527 42 G N 2.023 110.874 108.800 0.085 0.000 2.583 42 G HA2 -0.322 3.640 3.960 0.004 0.000 0.292 42 G HA3 -0.322 3.640 3.960 0.004 0.000 0.292 42 G C -0.206 174.716 174.900 0.036 0.000 1.203 42 G CA 0.226 45.338 45.100 0.021 0.000 0.987 42 G HN 0.189 nan 8.290 nan 0.000 0.554 43 L N 0.886 122.111 121.223 0.004 0.000 2.287 43 L HA 0.709 5.052 4.340 0.004 0.000 0.287 43 L C 0.464 177.461 176.870 0.212 0.000 1.022 43 L CA -0.578 54.293 54.840 0.052 0.000 0.814 43 L CB 1.833 43.782 42.059 -0.184 0.000 1.217 43 L HN 0.514 nan 8.230 nan 0.000 0.420 44 R N 2.606 123.271 120.500 0.275 0.000 2.562 44 R HA 0.534 4.876 4.340 0.004 0.000 0.298 44 R C -1.000 175.407 176.300 0.178 0.000 0.961 44 R CA -0.871 55.357 56.100 0.214 0.000 0.881 44 R CB 2.107 32.443 30.300 0.060 0.000 1.159 44 R HN 0.343 nan 8.270 nan 0.000 0.450 45 L N 3.739 124.930 121.223 -0.053 0.000 2.360 45 L HA 0.218 4.560 4.340 0.004 0.000 0.276 45 L C 0.170 176.918 176.870 -0.203 0.000 1.121 45 L CA 0.708 55.290 54.840 -0.430 0.000 0.845 45 L CB 0.450 42.231 42.059 -0.464 0.000 1.143 45 L HN 0.771 nan 8.230 nan 0.000 0.452 46 I N 4.154 124.636 120.570 -0.147 0.000 2.899 46 I HA 0.123 4.296 4.170 0.004 0.000 0.257 46 I C -0.395 175.683 176.117 -0.065 0.000 1.115 46 I CA 0.093 61.318 61.300 -0.125 0.000 1.451 46 I CB 0.162 38.027 38.000 -0.226 0.000 1.251 46 I HN 0.449 nan 8.210 nan 0.000 0.456 47 Y N -0.697 119.669 120.300 0.111 0.000 2.571 47 Y HA 0.451 5.003 4.550 0.003 0.000 0.341 47 Y C -1.060 175.122 175.900 0.470 0.000 1.076 47 Y CA -1.106 57.157 58.100 0.272 0.000 1.029 47 Y CB 2.121 40.725 38.460 0.241 0.000 1.308 47 Y HN 0.034 nan 8.280 nan 0.000 0.461 48 Y N -0.987 119.495 120.300 0.303 0.000 2.625 48 Y HA 0.799 5.351 4.550 0.004 0.000 0.338 48 Y C -1.399 174.311 175.900 -0.318 0.000 1.123 48 Y CA -1.905 56.167 58.100 -0.046 0.000 1.046 48 Y CB 1.637 39.889 38.460 -0.346 0.000 1.299 48 Y HN 0.396 nan 8.280 nan 0.000 0.464 49 S N 0.909 116.086 115.700 -0.872 0.000 2.594 49 S HA 0.429 4.902 4.470 0.004 0.000 0.296 49 S C -0.792 173.383 174.600 -0.709 0.000 1.124 49 S CA -0.487 57.191 58.200 -0.871 0.000 1.011 49 S CB 0.400 62.969 63.200 -1.051 0.000 1.016 49 S HN 0.641 nan 8.310 nan 0.000 0.485 50 Y N 3.506 123.545 120.300 -0.435 0.000 2.457 50 Y HA 0.358 4.910 4.550 0.004 0.000 0.292 50 Y C 1.616 177.395 175.900 -0.200 0.000 1.125 50 Y CA 0.788 58.730 58.100 -0.264 0.000 1.254 50 Y CB 0.075 38.421 38.460 -0.190 0.000 1.012 50 Y HN 0.886 nan 8.280 nan 0.000 0.555 51 G N -1.901 106.851 108.800 -0.081 0.000 2.355 51 G HA2 0.458 4.421 3.960 0.004 0.000 0.296 51 G HA3 0.458 4.421 3.960 0.004 0.000 0.296 51 G C -1.328 173.521 174.900 -0.085 0.000 1.507 51 G CA -0.699 44.358 45.100 -0.072 0.000 0.823 51 G HN 0.190 nan 8.290 nan 0.000 0.569 52 A N -0.650 122.133 122.820 -0.062 0.000 2.608 52 A HA 0.498 4.820 4.320 0.004 0.000 0.239 52 A C 1.889 179.456 177.584 -0.027 0.000 1.018 52 A CA 2.227 54.240 52.037 -0.040 0.000 0.766 52 A CB -0.405 18.583 19.000 -0.021 0.000 0.928 52 A HN 2.920 nan 8.150 nan 0.000 0.512 53 G N 1.146 109.937 108.800 -0.015 0.000 2.184 53 G HA2 -0.080 3.882 3.960 0.004 0.000 0.264 53 G HA3 -0.080 3.882 3.960 0.004 0.000 0.264 53 G C 0.390 175.286 174.900 -0.007 0.000 0.975 53 G CA 1.086 46.183 45.100 -0.005 0.000 0.642 53 G HN 2.464 nan 8.290 nan 0.000 0.536 54 S N -1.505 114.180 115.700 -0.025 0.000 2.599 54 S HA 0.862 5.334 4.470 0.004 0.000 0.287 54 S C -0.757 173.812 174.600 -0.052 0.000 1.105 54 S CA 0.219 58.403 58.200 -0.026 0.000 0.899 54 S CB 3.053 66.241 63.200 -0.020 0.000 1.100 54 S HN 0.849 nan 8.310 nan 0.000 0.482 55 T N 1.230 115.767 114.554 -0.028 0.000 2.956 55 T HA 0.569 4.921 4.350 0.004 0.000 0.312 55 T C -1.965 172.729 174.700 -0.010 0.000 1.151 55 T CA -0.454 61.648 62.100 0.003 0.000 1.024 55 T CB 1.580 70.507 68.868 0.098 0.000 1.140 55 T HN 0.662 nan 8.240 nan 0.000 0.473 56 E N 2.400 122.539 120.200 -0.101 0.000 2.272 56 E HA 0.349 4.701 4.350 0.004 0.000 0.269 56 E C -0.730 175.865 176.600 -0.009 0.000 0.877 56 E CA -0.778 55.505 56.400 -0.195 0.000 0.755 56 E CB 2.155 31.371 29.700 -0.807 0.000 1.192 56 E HN 0.502 nan 8.360 nan 0.000 0.422 57 K N 0.833 121.182 120.400 -0.086 0.000 2.401 57 K HA 0.268 4.591 4.320 0.004 0.000 0.278 57 K C 0.706 177.226 176.600 -0.134 0.000 1.018 57 K CA 0.082 56.090 56.287 -0.465 0.000 0.981 57 K CB 0.720 33.039 32.500 -0.301 0.000 0.933 57 K HN 0.571 nan 8.250 nan 0.000 0.477 58 G N 1.194 109.833 108.800 -0.267 0.000 2.630 58 G HA2 -0.024 3.938 3.960 0.004 0.000 0.223 58 G HA3 -0.024 3.938 3.960 0.004 0.000 0.223 58 G C 0.219 175.041 174.900 -0.130 0.000 1.434 58 G CA -0.308 44.723 45.100 -0.115 0.000 1.057 58 G HN 0.605 nan 8.290 nan 0.000 0.570 59 D N -0.373 119.958 120.400 -0.115 0.000 2.194 59 D HA -0.048 4.594 4.640 0.004 0.000 0.204 59 D C 1.344 177.609 176.300 -0.059 0.000 0.964 59 D CA 1.044 55.002 54.000 -0.070 0.000 0.846 59 D CB 0.272 41.043 40.800 -0.048 0.000 0.962 59 D HN 0.390 nan 8.370 nan 0.000 0.490 60 I N -2.075 118.452 120.570 -0.073 0.000 2.925 60 I HA 0.290 4.463 4.170 0.004 0.000 0.296 60 I C -2.333 173.777 176.117 -0.012 0.000 1.413 60 I CA -1.658 59.624 61.300 -0.030 0.000 0.932 60 I CB 1.908 39.898 38.000 -0.017 0.000 1.873 60 I HN -0.334 nan 8.210 nan 0.000 0.619 61 P HA -0.011 nan 4.420 nan 0.000 0.227 61 P C -0.146 177.339 177.300 0.308 0.000 1.161 61 P CA 0.462 63.567 63.100 0.008 0.000 0.788 61 P CB 0.142 31.622 31.700 -0.367 0.000 0.822 62 D N 1.543 122.067 120.400 0.207 0.000 2.531 62 D HA 0.223 4.865 4.640 0.004 0.000 0.239 62 D C 1.338 177.747 176.300 0.181 0.000 1.144 62 D CA 1.785 55.889 54.000 0.174 0.000 0.869 62 D CB 0.179 41.036 40.800 0.096 0.000 1.160 62 D HN 0.233 nan 8.370 nan 0.000 0.484 66 K N 0.884 121.248 120.400 -0.060 0.000 2.568 66 K HA 1.002 5.324 4.320 0.004 0.000 0.273 66 K C -1.993 174.258 176.600 -0.581 0.000 0.951 66 K CA -0.844 55.204 56.287 -0.398 0.000 0.854 66 K CB 2.749 35.135 32.500 -0.192 0.000 1.424 66 K HN 1.020 nan 8.250 nan 0.000 0.427 67 A N 0.690 123.060 122.820 -0.750 0.000 2.527 67 A HA 0.793 5.115 4.320 0.004 0.000 0.293 67 A C -1.386 176.077 177.584 -0.203 0.000 1.117 67 A CA -0.719 51.019 52.037 -0.499 0.000 0.723 67 A CB 2.148 20.843 19.000 -0.507 0.000 1.313 67 A HN 0.608 nan 8.150 nan 0.000 0.411 68 S N -0.937 114.736 115.700 -0.045 0.000 2.548 68 S HA 0.638 5.111 4.470 0.004 0.000 0.276 68 S C -0.962 173.793 174.600 0.258 0.000 1.129 68 S CA -0.486 57.758 58.200 0.073 0.000 0.931 68 S CB 1.323 64.523 63.200 0.001 0.000 1.068 68 S HN 0.792 nan 8.310 nan 0.000 0.480 69 R N 4.755 125.381 120.500 0.210 0.000 2.868 69 R HA 0.426 4.769 4.340 0.004 0.000 0.289 69 R C -1.857 174.490 176.300 0.077 0.000 1.443 69 R CA -1.985 54.224 56.100 0.181 0.000 1.651 69 R CB 0.530 30.851 30.300 0.035 0.000 1.242 69 R HN 0.420 nan 8.270 nan 0.000 0.621 70 P HA -0.124 nan 4.420 nan 0.000 0.218 70 P C -0.267 177.051 177.300 0.030 0.000 1.148 70 P CA 1.027 64.152 63.100 0.042 0.000 0.822 70 P CB 0.425 32.150 31.700 0.041 0.000 0.784 71 S N -2.432 113.290 115.700 0.037 0.000 2.851 71 S HA 0.368 4.840 4.470 0.004 0.000 0.313 71 S C 1.033 175.638 174.600 0.008 0.000 1.163 71 S CA -0.591 57.621 58.200 0.020 0.000 0.850 71 S CB 1.601 64.815 63.200 0.025 0.000 1.245 71 S HN -0.150 nan 8.310 nan 0.000 0.558 72 Q N 0.175 119.974 119.800 -0.001 0.000 2.163 72 Q HA 0.103 4.445 4.340 0.004 0.000 0.198 72 Q C 1.518 177.513 176.000 -0.007 0.000 0.954 72 Q CA 1.477 57.271 55.803 -0.015 0.000 0.851 72 Q CB -0.091 28.638 28.738 -0.015 0.000 0.928 72 Q HN 0.704 nan 8.270 nan 0.000 0.459 73 E N 0.133 120.340 120.200 0.012 0.000 2.299 73 E HA 0.040 4.392 4.350 0.004 0.000 0.193 73 E C -0.231 176.401 176.600 0.054 0.000 0.998 73 E CA 0.280 56.695 56.400 0.025 0.000 0.851 73 E CB 0.196 29.912 29.700 0.027 0.000 0.795 73 E HN 0.331 nan 8.360 nan 0.000 0.492 74 N N 0.468 119.213 118.700 0.076 0.000 2.342 74 N HA 0.263 5.006 4.740 0.004 0.000 0.293 74 N C -1.343 174.310 175.510 0.238 0.000 1.026 74 N CA -0.406 52.725 53.050 0.134 0.000 0.857 74 N CB 1.714 40.266 38.487 0.107 0.000 1.256 74 N HN -0.093 nan 8.380 nan 0.000 0.484 75 F N 1.730 121.728 119.950 0.080 0.000 2.562 75 F HA 0.406 4.935 4.527 0.003 0.000 0.319 75 F C -0.587 175.432 175.800 0.365 0.000 1.154 75 F CA -1.070 57.017 58.000 0.145 0.000 0.931 75 F CB 1.067 40.098 39.000 0.051 0.000 1.198 75 F HN 0.393 nan 8.300 nan 0.000 0.444 76 S N 6.092 121.870 115.700 0.131 0.000 2.566 76 S HA 0.859 5.331 4.470 0.004 0.000 0.298 76 S C -1.749 172.605 174.600 -0.410 0.000 1.083 76 S CA -0.767 57.435 58.200 0.003 0.000 0.978 76 S CB 2.172 65.358 63.200 -0.023 0.000 1.073 76 S HN 0.773 nan 8.310 nan 0.000 0.491 77 L N 1.860 122.618 121.223 -0.775 0.000 2.341 77 L HA 0.736 5.079 4.340 0.004 0.000 0.278 77 L C -0.759 175.762 176.870 -0.582 0.000 1.005 77 L CA 0.228 54.486 54.840 -0.970 0.000 0.818 77 L CB 1.945 42.921 42.059 -1.805 0.000 1.259 77 L HN 0.948 nan 8.230 nan 0.000 0.418 78 T N 5.750 120.078 114.554 -0.377 0.000 2.824 78 T HA 0.578 4.930 4.350 0.004 0.000 0.282 78 T C -0.846 173.728 174.700 -0.211 0.000 0.993 78 T CA -0.276 61.662 62.100 -0.271 0.000 0.967 78 T CB 1.232 69.974 68.868 -0.211 0.000 0.960 78 T HN 0.276 nan 8.240 nan 0.000 0.441 79 L N 3.458 124.537 121.223 -0.241 0.000 2.297 79 L HA 0.412 4.754 4.340 0.004 0.000 0.277 79 L C 1.554 178.299 176.870 -0.209 0.000 1.040 79 L CA -0.282 54.389 54.840 -0.281 0.000 0.867 79 L CB 0.986 42.850 42.059 -0.324 0.000 1.244 79 L HN 0.610 nan 8.230 nan 0.000 0.433 80 E N 1.294 121.388 120.200 -0.177 0.000 2.070 80 E HA -0.167 4.186 4.350 0.004 0.000 0.197 80 E C 0.469 176.998 176.600 -0.118 0.000 1.004 80 E CA 1.335 57.657 56.400 -0.129 0.000 0.805 80 E CB 0.242 29.880 29.700 -0.103 0.000 0.744 80 E HN 0.374 nan 8.360 nan 0.000 0.451 81 S N -0.721 114.901 115.700 -0.130 0.000 2.620 81 S HA 0.647 5.119 4.470 0.004 0.000 0.244 81 S C -0.948 173.577 174.600 -0.126 0.000 1.192 81 S CA -0.240 57.895 58.200 -0.108 0.000 1.148 81 S CB 0.315 63.465 63.200 -0.083 0.000 1.106 81 S HN 0.434 nan 8.310 nan 0.000 0.474 82 A N 3.578 126.322 122.820 -0.126 0.000 2.540 82 A HA 0.506 4.828 4.320 0.004 0.000 0.239 82 A C 0.770 178.301 177.584 -0.089 0.000 1.061 82 A CA 0.424 52.387 52.037 -0.124 0.000 0.758 82 A CB -0.197 18.739 19.000 -0.106 0.000 0.991 82 A HN 0.967 nan 8.150 nan 0.000 0.502 83 T N 0.469 114.972 114.554 -0.084 0.000 2.908 83 T HA 0.608 4.960 4.350 0.004 0.000 0.290 83 T C -2.268 172.416 174.700 -0.026 0.000 1.034 83 T CA -1.864 60.204 62.100 -0.052 0.000 1.010 83 T CB 1.819 70.653 68.868 -0.055 0.000 1.068 83 T HN 0.222 nan 8.240 nan 0.000 0.481 84 P HA -0.199 nan 4.420 nan 0.000 0.217 84 P C 1.837 179.148 177.300 0.020 0.000 1.151 84 P CA 1.663 64.766 63.100 0.004 0.000 0.849 84 P CB -0.075 31.627 31.700 0.003 0.000 0.787 85 S N -1.158 114.552 115.700 0.017 0.000 2.469 85 S HA -0.183 4.289 4.470 0.004 0.000 0.238 85 S C 1.704 176.343 174.600 0.065 0.000 0.998 85 S CA 0.870 59.090 58.200 0.032 0.000 0.957 85 S CB -1.078 62.136 63.200 0.023 0.000 0.764 85 S HN 0.287 nan 8.310 nan 0.000 0.514 86 Q N 0.936 120.781 119.800 0.075 0.000 2.415 86 Q HA 0.129 4.471 4.340 0.004 0.000 0.206 86 Q C -0.236 175.901 176.000 0.229 0.000 0.946 86 Q CA 0.204 56.116 55.803 0.180 0.000 0.951 86 Q CB -0.073 28.721 28.738 0.093 0.000 1.026 86 Q HN 0.387 nan 8.270 nan 0.000 0.510 87 T N 1.702 116.332 114.554 0.127 0.000 2.978 87 T HA 0.164 4.516 4.350 0.004 0.000 0.278 87 T C -0.043 174.711 174.700 0.090 0.000 0.945 87 T CA -0.101 62.068 62.100 0.114 0.000 1.070 87 T CB -0.099 68.806 68.868 0.062 0.000 0.948 87 T HN 0.331 nan 8.240 nan 0.000 0.617 88 S N 1.803 117.571 115.700 0.112 0.000 2.873 88 S HA 0.673 5.146 4.470 0.004 0.000 0.303 88 S C -1.125 173.465 174.600 -0.016 0.000 1.222 88 S CA -0.862 57.332 58.200 -0.011 0.000 0.923 88 S CB 1.036 64.145 63.200 -0.152 0.000 1.286 88 S HN 0.196 nan 8.310 nan 0.000 0.571 89 V N 1.880 121.711 119.914 -0.138 0.000 2.417 89 V HA 0.529 4.651 4.120 0.004 0.000 0.291 89 V C -1.582 174.311 176.094 -0.335 0.000 1.024 89 V CA -0.477 61.722 62.300 -0.169 0.000 0.861 89 V CB 0.569 32.287 31.823 -0.176 0.000 0.985 89 V HN 0.759 nan 8.190 nan 0.000 0.436 90 Y N 4.260 124.446 120.300 -0.190 0.000 2.330 90 Y HA 0.671 5.223 4.550 0.003 0.000 0.336 90 Y C -0.361 175.515 175.900 -0.040 0.000 1.036 90 Y CA -0.753 57.365 58.100 0.029 0.000 1.125 90 Y CB 1.350 39.873 38.460 0.106 0.000 1.194 90 Y HN 0.502 nan 8.280 nan 0.000 0.469 91 F N 2.064 122.333 119.950 0.532 0.000 2.518 91 F HA 0.467 4.996 4.527 0.003 0.000 0.323 91 F C -0.173 175.845 175.800 0.364 0.000 1.129 91 F CA -1.074 57.180 58.000 0.424 0.000 0.920 91 F CB 1.238 40.395 39.000 0.262 0.000 1.160 91 F HN 0.468 nan 8.300 nan 0.000 0.440 92 c N 3.400 122.070 118.600 0.117 0.000 2.366 92 c HA 0.969 5.541 4.570 0.004 0.000 0.345 92 c C -0.329 173.680 174.090 -0.136 0.000 1.209 92 c CA -0.088 55.934 56.329 -0.512 0.000 2.050 92 c CB -0.164 41.631 42.510 -1.192 0.000 2.359 92 c HN 0.995 nan 8.230 nan 0.000 0.527 93 A N 3.445 126.129 122.820 -0.227 0.000 2.574 93 A HA 0.788 5.111 4.320 0.004 0.000 0.297 93 A C -0.538 176.884 177.584 -0.270 0.000 1.062 93 A CA -0.177 51.598 52.037 -0.437 0.000 0.686 93 A CB 1.313 19.661 19.000 -1.088 0.000 1.285 93 A HN 1.549 nan 8.150 nan 0.000 0.403 94 S N 0.482 115.885 115.700 -0.496 0.000 2.509 94 S HA 0.770 5.242 4.470 0.004 0.000 0.297 94 S C 0.232 174.686 174.600 -0.243 0.000 1.118 94 S CA -0.098 57.913 58.200 -0.315 0.000 1.074 94 S CB 1.640 64.614 63.200 -0.376 0.000 1.038 94 S HN 1.823 nan 8.310 nan 0.000 0.498 95 G N 0.672 109.470 108.800 -0.003 0.000 2.319 95 G HA2 0.422 4.385 3.960 0.004 0.000 0.308 95 G HA3 0.422 4.385 3.960 0.004 0.000 0.308 95 G C -0.949 173.783 174.900 -0.279 0.000 1.117 95 G CA -0.630 44.459 45.100 -0.018 0.000 0.903 95 G HN 0.802 nan 8.290 nan 0.000 0.436 96 D N 2.297 122.491 120.400 -0.343 0.000 2.422 96 D HA 0.410 5.052 4.640 0.004 0.000 0.227 96 D C 1.408 177.657 176.300 -0.085 0.000 1.190 96 D CA 0.017 53.789 54.000 -0.380 0.000 0.905 96 D CB 1.063 41.726 40.800 -0.229 0.000 1.034 96 D HN 0.297 nan 8.370 nan 0.000 0.507 97 A N 2.765 125.588 122.820 0.005 0.000 2.024 97 A HA -0.141 4.181 4.320 0.004 0.000 0.220 97 A C 2.088 179.693 177.584 0.036 0.000 1.164 97 A CA 1.141 53.205 52.037 0.045 0.000 0.643 97 A CB -0.235 18.811 19.000 0.077 0.000 0.806 97 A HN 0.526 nan 8.150 nan 0.000 0.451 98 S N -0.923 114.802 115.700 0.042 0.000 2.603 98 S HA 0.146 4.619 4.470 0.004 0.000 0.229 98 S C 1.257 175.865 174.600 0.013 0.000 0.972 98 S CA 0.704 58.923 58.200 0.032 0.000 0.935 98 S CB 0.013 63.238 63.200 0.042 0.000 0.769 98 S HN 0.763 nan 8.310 nan 0.000 0.536 99 G N 0.528 109.329 108.800 0.002 0.000 4.432 99 G HA2 0.615 4.578 3.960 0.004 0.000 0.294 99 G HA3 0.615 4.578 3.960 0.004 0.000 0.294 99 G C 0.162 175.056 174.900 -0.010 0.000 1.141 99 G CA 0.179 45.274 45.100 -0.008 0.000 0.895 99 G HN 0.579 nan 8.290 nan 0.000 0.548 105 T N 0.607 115.127 114.554 -0.056 0.000 2.853 105 T HA 0.327 4.679 4.350 0.004 0.000 0.298 105 T C 0.343 175.001 174.700 -0.070 0.000 0.978 105 T CA -0.078 61.987 62.100 -0.058 0.000 1.152 105 T CB 0.111 68.957 68.868 -0.036 0.000 0.914 105 T HN 0.213 nan 8.240 nan 0.000 0.539 106 L N 5.435 126.589 121.223 -0.116 0.000 2.357 106 L HA 0.516 4.859 4.340 0.004 0.000 0.273 106 L C -0.650 176.168 176.870 -0.087 0.000 1.080 106 L CA -1.320 53.385 54.840 -0.227 0.000 0.803 106 L CB 1.003 42.729 42.059 -0.555 0.000 1.174 106 L HN 0.775 nan 8.230 nan 0.000 0.443 107 Y N 0.167 120.269 120.300 -0.329 0.000 2.327 107 Y HA 0.592 5.144 4.550 0.004 0.000 0.325 107 Y C -0.994 174.780 175.900 -0.210 0.000 0.999 107 Y CA -1.786 56.215 58.100 -0.164 0.000 1.195 107 Y CB 0.210 38.641 38.460 -0.048 0.000 1.132 107 Y HN 0.179 nan 8.280 nan 0.000 0.455 108 F N 2.331 122.289 119.950 0.013 0.000 2.382 108 F HA 0.660 5.189 4.527 0.003 0.000 0.331 108 F C 1.354 177.198 175.800 0.073 0.000 1.121 108 F CA 0.185 58.179 58.000 -0.010 0.000 1.183 108 F CB 1.064 40.006 39.000 -0.098 0.000 1.207 108 F HN 0.845 nan 8.300 nan 0.000 0.555 109 G N 1.196 110.183 108.800 0.311 0.000 2.588 109 G HA2 0.286 4.249 3.960 0.004 0.000 0.281 109 G HA3 0.286 4.249 3.960 0.004 0.000 0.281 109 G C -1.760 173.359 174.900 0.366 0.000 1.236 109 G CA -0.985 44.268 45.100 0.256 0.000 0.969 109 G HN 0.458 nan 8.290 nan 0.000 0.504 110 P HA 0.074 nan 4.420 nan 0.000 0.218 110 P C 0.882 178.401 177.300 0.365 0.000 1.149 110 P CA 1.654 64.927 63.100 0.289 0.000 0.817 110 P CB 0.102 31.909 31.700 0.178 0.000 0.785 111 G N -1.513 107.410 108.800 0.206 0.000 2.570 111 G HA2 -0.017 3.946 3.960 0.004 0.000 0.686 111 G HA3 -0.017 3.946 3.960 0.004 0.000 0.686 111 G C -1.130 173.715 174.900 -0.093 0.000 1.257 111 G CA -0.697 44.281 45.100 -0.203 0.000 0.846 111 G HN 0.111 nan 8.290 nan 0.000 0.627 112 T N 1.634 116.136 114.554 -0.086 0.000 2.791 112 T HA 0.548 4.900 4.350 0.004 0.000 0.288 112 T C 0.461 175.174 174.700 0.021 0.000 0.999 112 T CA -0.588 61.523 62.100 0.019 0.000 0.952 112 T CB 0.888 69.800 68.868 0.073 0.000 0.938 112 T HN 0.615 nan 8.240 nan 0.000 0.444 113 R N 2.584 123.086 120.500 0.005 0.000 2.248 113 R HA 0.429 4.771 4.340 0.004 0.000 0.337 113 R C -0.596 175.737 176.300 0.055 0.000 1.085 113 R CA -0.662 55.454 56.100 0.027 0.000 0.934 113 R CB 0.267 30.575 30.300 0.014 0.000 1.034 113 R HN 0.345 nan 8.270 nan 0.000 0.465 114 L N 2.111 123.404 121.223 0.117 0.000 2.322 114 L HA 0.441 4.783 4.340 0.004 0.000 0.281 114 L C -0.736 176.187 176.870 0.089 0.000 1.014 114 L CA 0.158 55.048 54.840 0.084 0.000 0.815 114 L CB 2.241 44.342 42.059 0.069 0.000 1.247 114 L HN 0.424 nan 8.230 nan 0.000 0.421 115 T N 4.408 118.987 114.554 0.042 0.000 2.812 115 T HA 0.570 4.922 4.350 0.004 0.000 0.282 115 T C -0.911 173.798 174.700 0.016 0.000 0.990 115 T CA -0.390 61.731 62.100 0.035 0.000 0.960 115 T CB 1.554 70.436 68.868 0.023 0.000 0.948 115 T HN 0.338 nan 8.240 nan 0.000 0.438 116 V N 5.102 125.027 119.914 0.018 0.000 2.347 116 V HA 0.380 4.502 4.120 0.004 0.000 0.280 116 V C 0.074 176.167 176.094 -0.001 0.000 1.021 116 V CA -0.884 61.415 62.300 -0.001 0.000 0.847 116 V CB 1.166 32.986 31.823 -0.004 0.000 0.990 116 V HN 0.668 nan 8.190 nan 0.000 0.444 117 L N 0.000 121.218 121.223 -0.008 0.000 2.949 117 L HA 0.000 4.342 4.340 0.004 0.000 0.249 117 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 117 L CB 0.000 42.054 42.059 -0.007 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502