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 3ezm_1_A DATA FIRST_RESID 1 DATA SEQUENCE LGKFSQTcYN SAIQGSVLTS TcERTNGGYN TSSIDLNSVI ENVDGSLKWQ DATA SEQUENCE PSNFIETcRN TQLAGSSELA AEcKTRAQQF VSTKINLDDH IANIDGTLKY DATA SEQUENCE E 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.839 176.870 -0.052 0.000 1.165 1 L CA 0.000 54.800 54.840 -0.067 0.000 0.813 1 L CB 0.000 41.990 42.059 -0.116 0.000 0.961 2 G N 0.603 109.379 108.800 -0.039 0.000 2.561 2 G HA2 -0.332 3.628 3.960 0.000 0.000 0.289 2 G HA3 -0.332 3.628 3.960 0.000 0.000 0.289 2 G C 0.199 175.141 174.900 0.070 0.000 1.169 2 G CA 0.644 45.760 45.100 0.026 0.000 0.980 2 G HN 0.937 nan 8.290 nan 0.000 0.550 3 K N -1.140 119.305 120.400 0.075 0.000 3.281 3 K HA -0.288 4.032 4.320 0.000 0.000 0.295 3 K C 1.347 177.935 176.600 -0.020 0.000 1.233 3 K CA 1.430 57.718 56.287 0.002 0.000 0.866 3 K CB -2.128 30.367 32.500 -0.008 0.000 1.265 3 K HN 1.224 nan 8.250 nan 0.000 0.482 4 F N 0.856 120.818 119.950 0.019 0.000 2.154 4 F HA -0.240 4.287 4.527 0.001 0.000 0.301 4 F C 2.274 178.099 175.800 0.040 0.000 1.087 4 F CA 1.549 59.565 58.000 0.027 0.000 1.274 4 F CB -0.962 38.055 39.000 0.027 0.000 1.009 4 F HN 0.112 nan 8.300 nan 0.000 0.485 5 S N -0.391 114.516 115.700 -1.321 0.000 2.419 5 S HA -0.258 4.212 4.470 0.000 0.000 0.235 5 S C 1.832 176.254 174.600 -0.296 0.000 1.019 5 S CA 1.189 58.855 58.200 -0.890 0.000 0.982 5 S CB -0.793 61.929 63.200 -0.797 0.000 0.789 5 S HN 0.588 nan 8.310 nan 0.000 0.490 6 Q N 1.307 120.989 119.800 -0.196 0.000 2.224 6 Q HA -0.027 4.313 4.340 0.000 0.000 0.203 6 Q C 1.560 177.557 176.000 -0.006 0.000 0.970 6 Q CA 1.760 57.519 55.803 -0.075 0.000 0.865 6 Q CB -0.467 28.239 28.738 -0.053 0.000 0.922 6 Q HN 0.950 nan 8.270 nan 0.000 0.445 7 T N -3.940 110.630 114.554 0.025 0.000 3.339 7 T HA 0.390 4.740 4.350 0.000 0.000 0.292 7 T C 0.289 175.093 174.700 0.173 0.000 1.012 7 T CA -0.578 61.578 62.100 0.093 0.000 0.937 7 T CB -0.467 68.444 68.868 0.070 0.000 1.164 7 T HN -0.029 nan 8.240 nan 0.000 0.509 8 c N 1.283 119.988 118.600 0.175 0.000 3.044 8 c HA 0.966 5.536 4.570 0.000 0.000 0.315 8 c C -1.151 173.097 174.090 0.262 0.000 1.320 8 c CA -1.282 55.186 56.329 0.231 0.000 1.582 8 c CB 1.309 43.977 42.510 0.263 0.000 2.039 8 c HN 0.739 nan 8.230 nan 0.000 0.466 9 Y N -1.119 119.244 120.300 0.104 0.000 2.670 9 Y HA 0.617 5.167 4.550 -0.000 0.000 0.334 9 Y C -0.147 175.782 175.900 0.049 0.000 1.185 9 Y CA -0.949 57.182 58.100 0.053 0.000 1.053 9 Y CB 0.325 38.791 38.460 0.009 0.000 1.298 9 Y HN 0.617 nan 8.280 nan 0.000 0.459 10 N N -0.040 118.747 118.700 0.146 0.000 2.735 10 N HA -0.174 4.566 4.740 0.000 0.000 0.248 10 N C -1.075 174.429 175.510 -0.011 0.000 1.083 10 N CA 0.938 54.007 53.050 0.031 0.000 0.703 10 N CB -1.244 37.184 38.487 -0.099 0.000 1.005 10 N HN 0.682 nan 8.380 nan 0.000 0.550 11 S N -0.188 115.547 115.700 0.059 0.000 2.580 11 S HA 0.741 5.211 4.470 0.000 0.000 0.274 11 S C 0.598 175.236 174.600 0.064 0.000 1.329 11 S CA 0.147 58.401 58.200 0.089 0.000 1.036 11 S CB 1.753 65.084 63.200 0.218 0.000 0.919 11 S HN 0.554 nan 8.310 nan 0.000 0.515 12 A N 2.170 125.015 122.820 0.042 0.000 2.604 12 A HA 0.710 5.030 4.320 0.000 0.000 0.295 12 A C -1.587 176.005 177.584 0.014 0.000 1.067 12 A CA -0.608 51.446 52.037 0.028 0.000 0.683 12 A CB 1.017 20.025 19.000 0.013 0.000 1.281 12 A HN 0.596 nan 8.150 nan 0.000 0.407 13 I N 1.273 121.851 120.570 0.013 0.000 2.436 13 I HA 0.540 4.710 4.170 0.000 0.000 0.289 13 I C -0.525 175.590 176.117 -0.003 0.000 1.010 13 I CA -0.228 61.073 61.300 0.001 0.000 1.098 13 I CB 1.698 39.702 38.000 0.006 0.000 1.266 13 I HN 0.805 nan 8.210 nan 0.000 0.434 14 Q N 4.191 123.985 119.800 -0.010 0.000 2.294 14 Q HA 0.603 4.944 4.340 0.000 0.000 0.264 14 Q C 0.178 176.171 176.000 -0.012 0.000 0.992 14 Q CA 0.344 56.142 55.803 -0.009 0.000 0.747 14 Q CB 1.729 30.462 28.738 -0.009 0.000 1.262 14 Q HN 0.936 nan 8.270 nan 0.000 0.452 15 G N 2.608 111.401 108.800 -0.012 0.000 2.574 15 G HA2 -0.369 3.591 3.960 0.000 0.000 0.301 15 G HA3 -0.369 3.591 3.960 0.000 0.000 0.301 15 G C 0.589 175.478 174.900 -0.019 0.000 1.166 15 G CA 0.789 45.881 45.100 -0.014 0.000 0.971 15 G HN 1.357 nan 8.290 nan 0.000 0.542 16 S N -0.606 115.082 115.700 -0.020 0.000 2.539 16 S HA 0.566 5.037 4.470 0.000 0.000 0.221 16 S C 0.434 175.018 174.600 -0.027 0.000 0.987 16 S CA 0.766 58.951 58.200 -0.026 0.000 0.929 16 S CB 0.713 63.899 63.200 -0.023 0.000 0.832 16 S HN 1.185 nan 8.310 nan 0.000 0.492 17 V N 2.912 122.811 119.914 -0.025 0.000 2.407 17 V HA 0.524 4.644 4.120 0.000 0.000 0.278 17 V C -0.325 175.747 176.094 -0.037 0.000 1.037 17 V CA -0.836 61.446 62.300 -0.030 0.000 0.900 17 V CB 1.206 33.014 31.823 -0.025 0.000 0.983 17 V HN 0.517 nan 8.190 nan 0.000 0.459 18 L N 5.387 126.576 121.223 -0.056 0.000 2.295 18 L HA 0.736 5.077 4.340 0.000 0.000 0.285 18 L C 0.066 176.885 176.870 -0.085 0.000 1.035 18 L CA 0.825 55.619 54.840 -0.076 0.000 0.806 18 L CB 1.703 43.681 42.059 -0.135 0.000 1.214 18 L HN 0.726 nan 8.230 nan 0.000 0.426 19 T N 3.486 118.002 114.554 -0.062 0.000 2.876 19 T HA 0.710 5.061 4.350 0.000 0.000 0.289 19 T C -1.003 173.667 174.700 -0.050 0.000 1.014 19 T CA -0.583 61.482 62.100 -0.059 0.000 0.986 19 T CB 1.540 70.383 68.868 -0.041 0.000 1.021 19 T HN 0.677 nan 8.240 nan 0.000 0.458 20 S N 0.861 116.525 115.700 -0.059 0.000 2.565 20 S HA 0.624 5.094 4.470 0.000 0.000 0.269 20 S C -1.315 173.229 174.600 -0.094 0.000 1.153 20 S CA -0.618 57.555 58.200 -0.045 0.000 0.835 20 S CB 1.684 64.921 63.200 0.062 0.000 1.122 20 S HN 0.607 nan 8.310 nan 0.000 0.462 21 T N 2.668 117.090 114.554 -0.219 0.000 2.756 21 T HA 0.557 4.908 4.350 0.000 0.000 0.290 21 T C -0.673 173.960 174.700 -0.111 0.000 0.985 21 T CA -0.244 61.685 62.100 -0.284 0.000 0.955 21 T CB -0.230 68.209 68.868 -0.714 0.000 0.930 21 T HN 0.643 nan 8.240 nan 0.000 0.451 22 c N 2.943 121.595 118.600 0.088 0.000 2.529 22 c HA 0.469 5.039 4.570 0.000 0.000 0.329 22 c C 0.580 174.804 174.090 0.224 0.000 1.194 22 c CA -1.215 55.228 56.329 0.191 0.000 1.779 22 c CB 1.163 43.752 42.510 0.132 0.000 2.322 22 c HN 0.810 nan 8.230 nan 0.000 0.500 23 E N 1.386 121.680 120.200 0.156 0.000 2.360 23 E HA 0.211 4.561 4.350 0.000 0.000 0.269 23 E C -0.032 176.514 176.600 -0.090 0.000 1.022 23 E CA 0.164 56.496 56.400 -0.113 0.000 0.887 23 E CB 0.703 30.344 29.700 -0.100 0.000 0.990 23 E HN 0.446 nan 8.360 nan 0.000 0.426 24 R N 1.382 121.787 120.500 -0.157 0.000 2.549 24 R HA 0.185 4.526 4.340 0.000 0.000 0.267 24 R C 1.161 177.409 176.300 -0.086 0.000 1.045 24 R CA -0.453 55.596 56.100 -0.084 0.000 1.115 24 R CB 0.726 30.984 30.300 -0.071 0.000 1.121 24 R HN 0.513 nan 8.270 nan 0.000 0.543 25 T N 0.816 115.339 114.554 -0.051 0.000 2.652 25 T HA -0.178 4.173 4.350 0.000 0.000 0.267 25 T C 1.394 176.064 174.700 -0.050 0.000 1.039 25 T CA 1.798 63.873 62.100 -0.043 0.000 1.153 25 T CB -0.283 68.569 68.868 -0.027 0.000 0.863 25 T HN 0.571 nan 8.240 nan 0.000 0.428 26 N N 1.116 119.788 118.700 -0.046 0.000 2.567 26 N HA 0.179 4.919 4.740 0.000 0.000 0.195 26 N C 0.490 175.964 175.510 -0.059 0.000 1.242 26 N CA 0.681 53.705 53.050 -0.042 0.000 0.884 26 N CB -0.364 38.105 38.487 -0.029 0.000 1.007 26 N HN 0.577 nan 8.380 nan 0.000 0.450 27 G N -2.059 106.684 108.800 -0.096 0.000 2.707 27 G HA2 0.391 4.351 3.960 0.000 0.000 0.686 27 G HA3 0.391 4.351 3.960 0.000 0.000 0.686 27 G C 0.097 174.889 174.900 -0.180 0.000 1.315 27 G CA -0.566 44.449 45.100 -0.142 0.000 0.832 27 G HN 1.081 nan 8.290 nan 0.000 0.573 28 G N -1.449 107.185 108.800 -0.277 0.000 2.757 28 G HA2 0.399 4.359 3.960 0.000 0.000 0.638 28 G HA3 0.399 4.359 3.960 0.000 0.000 0.638 28 G C -0.570 174.063 174.900 -0.445 0.000 1.344 28 G CA 0.428 45.410 45.100 -0.196 0.000 0.855 28 G HN 1.999 nan 8.290 nan 0.000 0.537 29 Y N -0.315 120.020 120.300 0.060 0.000 2.634 29 Y HA 0.755 5.305 4.550 0.000 0.000 0.340 29 Y C 0.395 176.312 175.900 0.029 0.000 1.058 29 Y CA -0.831 57.305 58.100 0.060 0.000 1.081 29 Y CB 2.511 41.034 38.460 0.105 0.000 1.295 29 Y HN 0.949 nan 8.280 nan 0.000 0.487 30 N N -0.885 117.925 118.700 0.183 0.000 2.324 30 N HA 0.473 5.213 4.740 0.000 0.000 0.285 30 N C -1.914 173.625 175.510 0.048 0.000 1.076 30 N CA -0.401 52.701 53.050 0.087 0.000 0.864 30 N CB 1.859 40.375 38.487 0.049 0.000 1.632 30 N HN 0.566 nan 8.380 nan 0.000 0.478 31 T N 1.500 116.062 114.554 0.012 0.000 2.795 31 T HA 0.691 5.042 4.350 0.000 0.000 0.282 31 T C -0.576 174.112 174.700 -0.020 0.000 0.980 31 T CA -0.461 61.623 62.100 -0.026 0.000 1.012 31 T CB 0.692 69.534 68.868 -0.043 0.000 0.936 31 T HN 0.632 nan 8.240 nan 0.000 0.457 32 S N 1.843 117.524 115.700 -0.031 0.000 2.638 32 S HA 0.855 5.325 4.470 0.000 0.000 0.274 32 S C -0.974 173.597 174.600 -0.048 0.000 1.157 32 S CA -0.863 57.318 58.200 -0.032 0.000 0.826 32 S CB 1.925 65.109 63.200 -0.027 0.000 1.139 32 S HN 0.500 nan 8.310 nan 0.000 0.474 33 S N 0.218 115.890 115.700 -0.047 0.000 2.599 33 S HA 0.799 5.269 4.470 0.000 0.000 0.287 33 S C -1.301 173.264 174.600 -0.058 0.000 1.105 33 S CA -0.767 57.400 58.200 -0.056 0.000 0.899 33 S CB 1.423 64.599 63.200 -0.040 0.000 1.100 33 S HN 0.872 nan 8.310 nan 0.000 0.482 34 I N 1.528 122.058 120.570 -0.067 0.000 2.610 34 I HA 0.305 4.475 4.170 0.000 0.000 0.289 34 I C -1.851 174.241 176.117 -0.042 0.000 1.163 34 I CA -0.480 60.786 61.300 -0.056 0.000 1.044 34 I CB 1.704 39.658 38.000 -0.077 0.000 1.251 34 I HN 0.516 nan 8.210 nan 0.000 0.424 35 D N 7.455 127.840 120.400 -0.025 0.000 2.339 35 D HA 0.241 4.882 4.640 0.000 0.000 0.241 35 D C 0.779 177.074 176.300 -0.008 0.000 1.183 35 D CA -0.023 53.967 54.000 -0.017 0.000 0.859 35 D CB 1.281 42.074 40.800 -0.011 0.000 1.067 35 D HN 0.560 nan 8.370 nan 0.000 0.484 36 L N 3.544 124.761 121.223 -0.011 0.000 2.552 36 L HA -0.018 4.322 4.340 0.000 0.000 0.227 36 L C 1.954 178.819 176.870 -0.008 0.000 1.146 36 L CA -0.100 54.740 54.840 0.001 0.000 0.858 36 L CB -0.263 41.782 42.059 -0.023 0.000 0.969 36 L HN 0.317 nan 8.230 nan 0.000 0.451 37 N N 0.442 119.134 118.700 -0.013 0.000 2.192 37 N HA -0.172 4.568 4.740 0.000 0.000 0.188 37 N C 1.979 177.484 175.510 -0.008 0.000 1.013 37 N CA 1.821 54.862 53.050 -0.015 0.000 0.863 37 N CB -0.023 38.459 38.487 -0.009 0.000 0.990 37 N HN 0.397 nan 8.380 nan 0.000 0.430 38 S N -0.905 114.797 115.700 0.002 0.000 2.593 38 S HA 0.056 4.526 4.470 0.000 0.000 0.217 38 S C 1.554 176.171 174.600 0.029 0.000 0.966 38 S CA 0.433 58.634 58.200 0.003 0.000 0.914 38 S CB 0.027 63.225 63.200 -0.004 0.000 0.776 38 S HN 0.149 nan 8.310 nan 0.000 0.523 39 V N -2.581 117.369 119.914 0.061 0.000 3.502 39 V HA 0.580 4.700 4.120 0.000 0.000 0.288 39 V C 0.115 176.304 176.094 0.157 0.000 1.461 39 V CA -0.439 61.947 62.300 0.144 0.000 1.029 39 V CB -0.404 31.557 31.823 0.230 0.000 0.843 39 V HN 0.400 nan 8.190 nan 0.000 0.438 40 I N 2.004 122.579 120.570 0.009 0.000 2.608 40 I HA 0.648 4.818 4.170 0.000 0.000 0.295 40 I C -0.657 175.405 176.117 -0.091 0.000 1.049 40 I CA -0.518 60.704 61.300 -0.130 0.000 1.063 40 I CB 2.348 40.173 38.000 -0.292 0.000 1.248 40 I HN 0.451 nan 8.210 nan 0.000 0.424 41 E N 3.710 123.851 120.200 -0.099 0.000 2.393 41 E HA 0.383 4.733 4.350 0.000 0.000 0.273 41 E C -1.320 175.236 176.600 -0.075 0.000 0.918 41 E CA -1.037 55.323 56.400 -0.065 0.000 0.773 41 E CB 2.012 31.692 29.700 -0.032 0.000 1.275 41 E HN 0.392 nan 8.360 nan 0.000 0.451 42 N N 1.559 120.226 118.700 -0.054 0.000 2.420 42 N HA 0.178 4.918 4.740 0.000 0.000 0.249 42 N C -1.569 173.921 175.510 -0.034 0.000 1.033 42 N CA -0.470 52.551 53.050 -0.049 0.000 0.944 42 N CB 1.307 39.770 38.487 -0.040 0.000 1.113 42 N HN 0.374 nan 8.380 nan 0.000 0.502 43 V N 3.872 123.766 119.914 -0.034 0.000 2.293 43 V HA 0.199 4.319 4.120 0.000 0.000 0.275 43 V C 0.213 176.296 176.094 -0.019 0.000 1.021 43 V CA -0.657 61.630 62.300 -0.021 0.000 0.815 43 V CB 0.483 32.295 31.823 -0.017 0.000 1.025 43 V HN 0.842 nan 8.190 nan 0.000 0.448 44 D N 4.531 124.922 120.400 -0.015 0.000 2.708 44 D HA -0.186 4.454 4.640 0.000 0.000 0.236 44 D C 1.256 177.546 176.300 -0.015 0.000 1.146 44 D CA 1.996 55.989 54.000 -0.012 0.000 0.662 44 D CB -1.071 39.723 40.800 -0.009 0.000 1.059 44 D HN 1.335 nan 8.370 nan 0.000 0.428 45 G N -1.497 107.291 108.800 -0.020 0.000 2.175 45 G HA2 -0.216 3.744 3.960 0.000 0.000 0.244 45 G HA3 -0.216 3.744 3.960 0.000 0.000 0.244 45 G C 0.235 175.117 174.900 -0.030 0.000 0.982 45 G CA 0.668 45.755 45.100 -0.023 0.000 0.641 45 G HN 1.211 nan 8.290 nan 0.000 0.527 46 S N -0.010 115.669 115.700 -0.034 0.000 2.473 46 S HA 0.728 5.199 4.470 0.000 0.000 0.307 46 S C 0.291 174.850 174.600 -0.068 0.000 1.094 46 S CA -0.756 57.417 58.200 -0.045 0.000 1.070 46 S CB 0.789 63.969 63.200 -0.033 0.000 1.019 46 S HN 0.535 nan 8.310 nan 0.000 0.480 47 L N 5.351 126.516 121.223 -0.097 0.000 2.360 47 L HA 0.440 4.780 4.340 0.000 0.000 0.276 47 L C 0.222 176.976 176.870 -0.194 0.000 1.121 47 L CA -0.138 54.610 54.840 -0.154 0.000 0.845 47 L CB 0.352 42.296 42.059 -0.191 0.000 1.143 47 L HN 0.498 nan 8.230 nan 0.000 0.452 48 K N 2.660 122.942 120.400 -0.196 0.000 2.443 48 K HA 0.349 4.669 4.320 0.000 0.000 0.251 48 K C -1.233 175.245 176.600 -0.203 0.000 0.972 48 K CA -0.722 55.465 56.287 -0.166 0.000 0.833 48 K CB 1.688 34.163 32.500 -0.041 0.000 1.317 48 K HN 0.316 nan 8.250 nan 0.000 0.441 49 W N 1.761 123.061 121.300 0.001 0.000 2.216 49 W HA 0.175 4.834 4.660 -0.000 0.000 0.326 49 W C 0.973 177.489 176.519 -0.004 0.000 1.319 49 W CA -0.041 57.303 57.345 -0.000 0.000 1.213 49 W CB 0.547 30.009 29.460 0.003 0.000 1.171 49 W HN 0.342 nan 8.180 nan 0.000 0.557 50 Q N 5.617 125.566 119.800 0.247 0.000 2.267 50 Q HA 0.205 4.545 4.340 0.000 0.000 0.255 50 Q C -1.815 174.262 176.000 0.129 0.000 0.923 50 Q CA -1.910 53.974 55.803 0.135 0.000 0.925 50 Q CB 0.954 29.742 28.738 0.084 0.000 1.195 50 Q HN 0.163 nan 8.270 nan 0.000 0.417 51 P HA -0.022 nan 4.420 nan 0.000 0.271 51 P C -0.143 177.188 177.300 0.053 0.000 1.216 51 P CA 0.057 63.198 63.100 0.068 0.000 0.771 51 P CB 1.154 32.893 31.700 0.065 0.000 0.864 52 S N 1.526 117.243 115.700 0.030 0.000 2.603 52 S HA -0.013 4.457 4.470 0.000 0.000 0.220 52 S C 0.589 175.185 174.600 -0.006 0.000 0.967 52 S CA -0.011 58.194 58.200 0.009 0.000 0.920 52 S CB -0.877 62.317 63.200 -0.010 0.000 0.773 52 S HN 0.766 nan 8.310 nan 0.000 0.529 53 N N -0.564 118.140 118.700 0.007 0.000 3.227 53 N HA 0.408 5.148 4.740 0.000 0.000 0.241 53 N C -0.421 175.120 175.510 0.051 0.000 1.480 53 N CA -0.663 52.365 53.050 -0.037 0.000 0.886 53 N CB -0.092 38.319 38.487 -0.126 0.000 1.406 53 N HN 0.104 nan 8.380 nan 0.000 0.514 54 F N -1.495 118.454 119.950 -0.002 0.000 2.817 54 F HA 0.458 4.985 4.527 0.000 0.000 0.333 54 F C 1.058 176.869 175.800 0.018 0.000 1.085 54 F CA -0.565 57.437 58.000 0.004 0.000 1.170 54 F CB -0.186 38.815 39.000 0.003 0.000 1.066 54 F HN 0.521 nan 8.300 nan 0.000 0.564 55 I N -0.708 119.581 120.570 -0.469 0.000 3.001 55 I HA 0.076 4.246 4.170 0.000 0.000 0.268 55 I C 1.963 178.037 176.117 -0.071 0.000 1.267 55 I CA 1.302 62.432 61.300 -0.284 0.000 1.472 55 I CB -0.349 37.423 38.000 -0.381 0.000 1.089 55 I HN 0.218 nan 8.210 nan 0.000 0.468 56 E N 2.257 122.431 120.200 -0.044 0.000 2.230 56 E HA -0.122 4.229 4.350 0.000 0.000 0.192 56 E C 1.802 178.430 176.600 0.047 0.000 0.987 56 E CA 1.734 58.134 56.400 -0.000 0.000 0.841 56 E CB -0.093 29.600 29.700 -0.013 0.000 0.783 56 E HN 0.616 nan 8.360 nan 0.000 0.481 57 T N -3.007 111.585 114.554 0.064 0.000 3.040 57 T HA 0.360 4.710 4.350 0.000 0.000 0.266 57 T C 0.332 175.090 174.700 0.097 0.000 1.005 57 T CA -0.423 61.702 62.100 0.042 0.000 0.906 57 T CB -0.501 68.359 68.868 -0.014 0.000 1.082 57 T HN 0.042 nan 8.240 nan 0.000 0.531 58 c N 2.297 121.026 118.600 0.216 0.000 2.707 58 c HA 0.917 5.487 4.570 0.000 0.000 0.313 58 c C 0.034 174.308 174.090 0.306 0.000 1.209 58 c CA -1.296 55.223 56.329 0.317 0.000 1.635 58 c CB 1.895 44.613 42.510 0.347 0.000 2.206 58 c HN 0.790 nan 8.230 nan 0.000 0.485 59 R N 0.859 121.541 120.500 0.303 0.000 2.869 59 R HA 0.622 4.962 4.340 0.000 0.000 0.263 59 R C -0.423 175.935 176.300 0.097 0.000 1.066 59 R CA -0.548 55.637 56.100 0.142 0.000 0.960 59 R CB 0.360 30.671 30.300 0.018 0.000 1.221 59 R HN 0.602 nan 8.270 nan 0.000 0.474 60 N N 0.477 119.204 118.700 0.045 0.000 2.714 60 N HA -0.166 4.575 4.740 0.000 0.000 0.253 60 N C -1.171 174.379 175.510 0.067 0.000 1.024 60 N CA 1.229 54.300 53.050 0.035 0.000 0.726 60 N CB -0.869 37.622 38.487 0.006 0.000 0.908 60 N HN 0.806 nan 8.380 nan 0.000 0.542 61 T N -1.235 113.374 114.554 0.093 0.000 2.901 61 T HA 0.469 4.819 4.350 0.000 0.000 0.301 61 T C 0.141 174.888 174.700 0.078 0.000 1.012 61 T CA -0.204 61.967 62.100 0.118 0.000 1.135 61 T CB 1.437 70.412 68.868 0.179 0.000 0.936 61 T HN 0.353 nan 8.240 nan 0.000 0.539 62 Q N 0.927 120.768 119.800 0.068 0.000 2.418 62 Q HA 0.491 4.831 4.340 0.000 0.000 0.282 62 Q C -1.632 174.395 176.000 0.044 0.000 1.044 62 Q CA -1.180 54.652 55.803 0.048 0.000 0.813 62 Q CB 2.430 31.189 28.738 0.035 0.000 1.428 62 Q HN 0.659 nan 8.270 nan 0.000 0.402 63 L N 1.521 122.766 121.223 0.037 0.000 2.261 63 L HA 0.619 4.959 4.340 0.000 0.000 0.289 63 L C -1.040 175.844 176.870 0.024 0.000 1.059 63 L CA 0.066 54.926 54.840 0.032 0.000 0.816 63 L CB 0.739 42.817 42.059 0.032 0.000 1.191 63 L HN 0.716 nan 8.230 nan 0.000 0.431 64 A N 4.531 127.364 122.820 0.021 0.000 2.252 64 A HA 0.733 5.053 4.320 0.000 0.000 0.309 64 A C 0.819 178.411 177.584 0.013 0.000 1.285 64 A CA 0.309 52.356 52.037 0.016 0.000 0.900 64 A CB -0.125 18.884 19.000 0.014 0.000 1.157 64 A HN 1.552 nan 8.150 nan 0.000 0.536 65 G N 1.956 110.763 108.800 0.012 0.000 2.528 65 G HA2 -0.199 3.762 3.960 0.000 0.000 0.262 65 G HA3 -0.199 3.762 3.960 0.000 0.000 0.262 65 G C 1.135 176.042 174.900 0.011 0.000 1.200 65 G CA 1.010 46.116 45.100 0.010 0.000 0.951 65 G HN 2.065 nan 8.290 nan 0.000 0.566 66 S N -1.121 114.585 115.700 0.010 0.000 2.511 66 S HA 0.453 4.924 4.470 0.000 0.000 0.214 66 S C 1.485 176.094 174.600 0.014 0.000 0.997 66 S CA 1.351 59.557 58.200 0.011 0.000 0.908 66 S CB 0.352 63.557 63.200 0.008 0.000 0.803 66 S HN 2.241 nan 8.310 nan 0.000 0.504 67 S N -0.740 114.969 115.700 0.013 0.000 2.874 67 S HA 0.317 4.788 4.470 0.000 0.000 0.257 67 S C -0.522 174.088 174.600 0.017 0.000 0.975 67 S CA -0.422 57.788 58.200 0.016 0.000 1.326 67 S CB -0.066 63.141 63.200 0.012 0.000 1.215 67 S HN 0.229 nan 8.310 nan 0.000 0.679 68 E N 1.955 122.164 120.200 0.015 0.000 2.200 68 E HA 0.563 4.914 4.350 0.000 0.000 0.283 68 E C -0.948 175.662 176.600 0.015 0.000 1.015 68 E CA -0.597 55.810 56.400 0.012 0.000 0.819 68 E CB 1.125 30.831 29.700 0.009 0.000 1.081 68 E HN 0.402 nan 8.360 nan 0.000 0.397 69 L N 4.148 125.376 121.223 0.008 0.000 2.257 69 L HA 0.680 5.020 4.340 0.000 0.000 0.290 69 L C -0.936 175.933 176.870 -0.001 0.000 1.044 69 L CA -0.194 54.652 54.840 0.010 0.000 0.810 69 L CB 0.788 42.841 42.059 -0.011 0.000 1.193 69 L HN 0.549 nan 8.230 nan 0.000 0.425 70 A N 4.366 127.198 122.820 0.020 0.000 2.355 70 A HA 1.033 5.353 4.320 0.000 0.000 0.324 70 A C -0.639 176.972 177.584 0.045 0.000 1.117 70 A CA 0.111 52.161 52.037 0.022 0.000 0.785 70 A CB 1.420 20.435 19.000 0.024 0.000 1.254 70 A HN 1.423 nan 8.150 nan 0.000 0.453 71 A N 1.084 123.935 122.820 0.051 0.000 2.540 71 A HA 0.687 5.007 4.320 0.000 0.000 0.291 71 A C -1.380 176.268 177.584 0.105 0.000 1.083 71 A CA -0.622 51.469 52.037 0.090 0.000 0.650 71 A CB 0.665 19.742 19.000 0.128 0.000 1.292 71 A HN 0.725 nan 8.150 nan 0.000 0.435 72 E N 0.040 120.336 120.200 0.160 0.000 2.129 72 E HA 0.526 4.877 4.350 0.000 0.000 0.268 72 E C -1.252 175.586 176.600 0.397 0.000 0.900 72 E CA -0.298 56.248 56.400 0.243 0.000 0.755 72 E CB 1.477 31.296 29.700 0.198 0.000 1.117 72 E HN 0.610 nan 8.360 nan 0.000 0.410 73 c N 2.990 121.735 118.600 0.243 0.000 2.493 73 c HA 0.381 4.951 4.570 0.000 0.000 0.326 73 c C 0.065 174.013 174.090 -0.237 0.000 1.200 73 c CA -1.040 55.328 56.329 0.065 0.000 1.739 73 c CB 1.027 43.555 42.510 0.031 0.000 2.300 73 c HN 0.683 nan 8.230 nan 0.000 0.500 74 K N 1.569 121.629 120.400 -0.566 0.000 2.298 74 K HA 0.396 4.716 4.320 0.000 0.000 0.280 74 K C 0.683 177.116 176.600 -0.278 0.000 1.032 74 K CA 0.136 56.028 56.287 -0.658 0.000 0.958 74 K CB 0.796 32.868 32.500 -0.714 0.000 0.978 74 K HN 0.886 nan 8.250 nan 0.000 0.472 75 T N -0.688 113.745 114.554 -0.202 0.000 2.810 75 T HA 0.212 4.562 4.350 0.000 0.000 0.277 75 T C 1.260 175.906 174.700 -0.091 0.000 0.973 75 T CA -0.834 61.203 62.100 -0.105 0.000 0.949 75 T CB 0.890 69.719 68.868 -0.065 0.000 1.075 75 T HN 0.407 nan 8.240 nan 0.000 0.537 76 R N 0.317 120.785 120.500 -0.054 0.000 2.152 76 R HA 0.016 4.356 4.340 0.000 0.000 0.232 76 R C 2.259 178.537 176.300 -0.038 0.000 1.117 76 R CA 1.276 57.352 56.100 -0.040 0.000 0.981 76 R CB -1.454 28.832 30.300 -0.023 0.000 0.870 76 R HN 0.821 nan 8.270 nan 0.000 0.451 77 A N 1.104 123.902 122.820 -0.037 0.000 2.259 77 A HA -0.018 4.302 4.320 0.000 0.000 0.208 77 A C 0.208 177.772 177.584 -0.033 0.000 1.201 77 A CA 0.066 52.087 52.037 -0.026 0.000 0.824 77 A CB 0.121 19.111 19.000 -0.016 0.000 0.838 77 A HN 0.207 nan 8.150 nan 0.000 0.485 78 Q N -1.318 118.443 119.800 -0.065 0.000 2.503 78 Q HA -0.195 4.145 4.340 0.000 0.000 0.267 78 Q C -0.600 175.353 176.000 -0.079 0.000 1.030 78 Q CA 1.382 57.134 55.803 -0.085 0.000 1.041 78 Q CB -2.378 26.340 28.738 -0.033 0.000 1.406 78 Q HN 0.913 nan 8.270 nan 0.000 0.524 79 Q N -0.585 119.164 119.800 -0.085 0.000 2.309 79 Q HA 0.644 4.984 4.340 0.000 0.000 0.264 79 Q C -0.457 175.505 176.000 -0.063 0.000 1.008 79 Q CA -0.630 55.170 55.803 -0.005 0.000 0.853 79 Q CB 1.053 29.808 28.738 0.028 0.000 1.314 79 Q HN 0.046 nan 8.270 nan 0.000 0.448 80 F N 1.566 121.525 119.950 0.014 0.000 2.427 80 F HA 0.347 4.874 4.527 0.000 0.000 0.352 80 F C 0.370 176.178 175.800 0.014 0.000 1.100 80 F CA -0.481 57.529 58.000 0.017 0.000 1.191 80 F CB 0.990 40.001 39.000 0.018 0.000 1.128 80 F HN 0.240 nan 8.300 nan 0.000 0.533 81 V N -0.659 119.352 119.914 0.161 0.000 3.040 81 V HA 0.654 4.775 4.120 0.000 0.000 0.312 81 V C -0.331 175.824 176.094 0.103 0.000 1.115 81 V CA -1.038 61.323 62.300 0.102 0.000 0.998 81 V CB 1.587 33.437 31.823 0.045 0.000 1.042 81 V HN 0.575 nan 8.190 nan 0.000 0.433 82 S N 1.453 117.196 115.700 0.072 0.000 2.545 82 S HA 0.675 5.145 4.470 0.000 0.000 0.275 82 S C 0.006 174.629 174.600 0.038 0.000 1.299 82 S CA -0.001 58.235 58.200 0.059 0.000 1.048 82 S CB 1.025 64.251 63.200 0.043 0.000 0.938 82 S HN 1.201 nan 8.310 nan 0.000 0.496 83 T N 1.879 116.453 114.554 0.033 0.000 2.821 83 T HA 0.648 4.998 4.350 0.000 0.000 0.306 83 T C -2.019 172.681 174.700 0.000 0.000 1.313 83 T CA -0.902 61.204 62.100 0.010 0.000 1.012 83 T CB 1.025 69.892 68.868 -0.002 0.000 1.298 83 T HN 0.783 nan 8.240 nan 0.000 0.502 84 K N 2.052 122.444 120.400 -0.013 0.000 2.555 84 K HA 0.798 5.119 4.320 0.000 0.000 0.279 84 K C -1.800 174.782 176.600 -0.029 0.000 0.986 84 K CA -1.072 55.204 56.287 -0.019 0.000 0.880 84 K CB 2.096 34.594 32.500 -0.004 0.000 1.474 84 K HN 0.617 nan 8.250 nan 0.000 0.433 85 I N 1.063 121.614 120.570 -0.032 0.000 2.692 85 I HA 0.276 4.446 4.170 0.000 0.000 0.293 85 I C -1.675 174.438 176.117 -0.007 0.000 1.200 85 I CA -0.823 60.461 61.300 -0.026 0.000 1.036 85 I CB 2.354 40.321 38.000 -0.055 0.000 1.258 85 I HN 0.773 nan 8.210 nan 0.000 0.421 86 N N 7.115 125.818 118.700 0.006 0.000 2.402 86 N HA 0.244 4.984 4.740 0.000 0.000 0.252 86 N C 0.712 176.239 175.510 0.027 0.000 1.118 86 N CA 0.027 53.083 53.050 0.011 0.000 0.945 86 N CB 0.878 39.366 38.487 0.002 0.000 1.147 86 N HN 0.693 nan 8.380 nan 0.000 0.495 87 L N 1.716 122.958 121.223 0.032 0.000 2.265 87 L HA -0.098 4.242 4.340 0.000 0.000 0.215 87 L C 1.058 177.956 176.870 0.047 0.000 1.117 87 L CA 0.675 55.549 54.840 0.056 0.000 0.782 87 L CB -0.090 42.003 42.059 0.056 0.000 0.914 87 L HN 0.422 nan 8.230 nan 0.000 0.441 88 D N 0.099 120.509 120.400 0.015 0.000 2.350 88 D HA -0.142 4.498 4.640 0.000 0.000 0.216 88 D C 1.559 177.829 176.300 -0.050 0.000 0.968 88 D CA 0.714 54.708 54.000 -0.010 0.000 0.894 88 D CB -0.012 40.777 40.800 -0.017 0.000 0.909 88 D HN 0.311 nan 8.370 nan 0.000 0.520 89 D N -0.481 119.889 120.400 -0.050 0.000 2.117 89 D HA -0.118 4.522 4.640 0.000 0.000 0.197 89 D C 1.453 177.512 176.300 -0.403 0.000 0.987 89 D CA 1.152 55.046 54.000 -0.176 0.000 0.829 89 D CB 0.048 40.808 40.800 -0.066 0.000 0.961 89 D HN 0.453 nan 8.370 nan 0.000 0.460 90 H N -1.720 117.337 119.070 -0.022 0.000 3.398 90 H HA 0.184 4.740 4.556 0.001 0.000 0.260 90 H C 0.025 175.299 175.328 -0.090 0.000 1.189 90 H CA -0.264 55.722 56.048 -0.104 0.000 1.145 90 H CB 1.734 31.452 29.762 -0.074 0.000 1.599 90 H HN -0.006 nan 8.280 nan 0.000 0.615 91 I N 2.171 122.794 120.570 0.089 0.000 2.312 91 I HA 0.434 4.604 4.170 0.000 0.000 0.290 91 I C 0.620 176.753 176.117 0.025 0.000 1.008 91 I CA -0.452 60.897 61.300 0.082 0.000 1.226 91 I CB 0.805 38.868 38.000 0.105 0.000 1.371 91 I HN 0.007 nan 8.210 nan 0.000 0.468 92 A N 5.803 128.630 122.820 0.012 0.000 2.350 92 A HA 0.630 4.950 4.320 0.000 0.000 0.318 92 A C -0.177 177.414 177.584 0.010 0.000 1.132 92 A CA -0.664 51.371 52.037 -0.003 0.000 0.811 92 A CB 1.139 20.124 19.000 -0.024 0.000 1.313 92 A HN 0.639 nan 8.150 nan 0.000 0.454 93 N N 1.348 120.051 118.700 0.005 0.000 2.527 93 N HA 0.279 5.019 4.740 0.000 0.000 0.236 93 N C -1.166 174.347 175.510 0.005 0.000 0.999 93 N CA -0.372 52.683 53.050 0.009 0.000 0.935 93 N CB 0.188 38.679 38.487 0.006 0.000 1.132 93 N HN 0.369 nan 8.380 nan 0.000 0.511 94 I N 2.941 123.516 120.570 0.009 0.000 2.310 94 I HA 0.150 4.320 4.170 0.000 0.000 0.287 94 I C 0.469 176.591 176.117 0.008 0.000 1.073 94 I CA -0.173 61.131 61.300 0.006 0.000 1.216 94 I CB -0.107 37.899 38.000 0.009 0.000 1.415 94 I HN 0.622 nan 8.210 nan 0.000 0.480 95 D N 5.564 125.967 120.400 0.005 0.000 2.686 95 D HA -0.205 4.435 4.640 0.000 0.000 0.235 95 D C 1.225 177.530 176.300 0.007 0.000 1.160 95 D CA 1.516 55.519 54.000 0.005 0.000 0.645 95 D CB -0.689 40.114 40.800 0.005 0.000 1.039 95 D HN 1.082 nan 8.370 nan 0.000 0.423 96 G N -1.537 107.268 108.800 0.008 0.000 2.175 96 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 96 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 96 G C 0.456 175.364 174.900 0.013 0.000 0.982 96 G CA 0.374 45.480 45.100 0.010 0.000 0.641 96 G HN 0.744 nan 8.290 nan 0.000 0.527 97 T N 1.367 115.931 114.554 0.016 0.000 2.824 97 T HA 0.615 4.966 4.350 0.000 0.000 0.282 97 T C 0.341 175.057 174.700 0.026 0.000 0.993 97 T CA -0.557 61.555 62.100 0.021 0.000 0.967 97 T CB 1.774 70.654 68.868 0.021 0.000 0.960 97 T HN 0.343 nan 8.240 nan 0.000 0.441 98 L N 3.857 125.100 121.223 0.033 0.000 2.410 98 L HA 0.409 4.749 4.340 0.000 0.000 0.273 98 L C 0.464 177.368 176.870 0.057 0.000 1.144 98 L CA 0.207 55.073 54.840 0.044 0.000 0.863 98 L CB 0.203 42.291 42.059 0.049 0.000 1.140 98 L HN 0.423 nan 8.230 nan 0.000 0.463 99 K N 3.065 123.503 120.400 0.064 0.000 2.498 99 K HA 0.313 4.634 4.320 0.000 0.000 0.254 99 K C -1.350 175.318 176.600 0.112 0.000 0.933 99 K CA -0.916 55.422 56.287 0.086 0.000 0.806 99 K CB 2.667 35.200 32.500 0.056 0.000 1.301 99 K HN 0.256 nan 8.250 nan 0.000 0.432 100 Y N 2.807 123.132 120.300 0.042 0.000 2.309 100 Y HA 0.157 4.708 4.550 0.001 0.000 0.327 100 Y C -0.128 175.808 175.900 0.060 0.000 1.172 100 Y CA 0.402 58.535 58.100 0.056 0.000 1.280 100 Y CB 0.800 39.282 38.460 0.037 0.000 1.234 100 Y HN 0.709 nan 8.280 nan 0.000 0.512 101 E N 0.000 119.694 120.200 -0.844 0.000 2.725 101 E HA 0.000 4.350 4.350 0.000 0.000 0.291 101 E CA 0.000 56.066 56.400 -0.556 0.000 0.976 101 E CB 0.000 29.576 29.700 -0.206 0.000 0.812 101 E HN 0.000 nan 8.360 nan 0.000 0.440