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 3mlf_1_A DATA FIRST_RESID -9 DATA SEQUENCE TENLYFQSNA XKTLKELRTD YGLTQKELGD LFKVSSRTIQ NXEKDSTNIK DATA SEQUENCE DSLLSKYXSA FNVKYDDIFL GNEYENFVFT NDKKKSIILA FKEKQ 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 -9 T HA 0.000 nan 4.350 nan 0.000 0.228 -9 T C 0.000 174.827 174.700 0.212 0.000 1.109 -9 T CA 0.000 62.208 62.100 0.179 0.000 1.349 -9 T CB 0.000 68.994 68.868 0.210 0.000 0.612 -8 E N 1.745 122.026 120.200 0.136 0.000 2.190 -8 E HA 0.008 4.359 4.350 0.001 0.000 0.191 -8 E C 1.622 178.301 176.600 0.132 0.000 0.978 -8 E CA 0.940 57.416 56.400 0.126 0.000 0.839 -8 E CB 0.161 29.907 29.700 0.077 0.000 0.787 -8 E HN 0.616 nan 8.360 nan 0.000 0.473 -7 N N 0.616 119.380 118.700 0.106 0.000 2.313 -7 N HA -0.015 4.725 4.740 0.001 0.000 0.207 -7 N C 0.994 176.552 175.510 0.079 0.000 1.141 -7 N CA 0.153 53.265 53.050 0.104 0.000 0.830 -7 N CB 0.254 38.787 38.487 0.076 0.000 1.008 -7 N HN 0.178 nan 8.380 nan 0.000 0.481 -6 L N -1.227 120.033 121.223 0.062 0.000 2.433 -6 L HA 0.373 4.713 4.340 0.001 0.000 0.200 -6 L C -0.432 176.344 176.870 -0.156 0.000 1.059 -6 L CA 0.179 54.959 54.840 -0.101 0.000 0.835 -6 L CB 0.240 42.159 42.059 -0.234 0.000 1.076 -6 L HN -0.055 nan 8.230 nan 0.000 0.481 -5 Y N -1.249 119.180 120.300 0.215 0.000 2.352 -5 Y HA 0.273 4.824 4.550 0.001 0.000 0.339 -5 Y C -0.536 175.561 175.900 0.328 0.000 0.992 -5 Y CA -0.993 57.293 58.100 0.311 0.000 1.100 -5 Y CB 1.200 39.776 38.460 0.193 0.000 1.192 -5 Y HN -0.111 nan 8.280 nan 0.000 0.458 -4 F N 3.805 123.996 119.950 0.403 0.000 2.424 -4 F HA 0.289 4.817 4.527 0.001 0.000 0.356 -4 F C 0.280 176.194 175.800 0.190 0.000 1.110 -4 F CA -0.618 57.510 58.000 0.213 0.000 1.161 -4 F CB 0.555 39.615 39.000 0.100 0.000 1.115 -4 F HN 0.506 nan 8.300 nan 0.000 0.507 -3 Q N 4.126 123.629 119.800 -0.494 0.000 2.297 -3 Q HA 0.230 4.570 4.340 0.001 0.000 0.267 -3 Q C -0.889 174.815 176.000 -0.493 0.000 1.006 -3 Q CA 0.107 55.700 55.803 -0.350 0.000 0.896 -3 Q CB 0.699 29.280 28.738 -0.263 0.000 1.186 -3 Q HN 0.687 nan 8.270 nan 0.000 0.392 -2 S N 2.667 118.265 115.700 -0.169 0.000 2.707 -2 S HA 0.195 4.665 4.470 0.001 0.000 0.303 -2 S C 0.010 174.601 174.600 -0.015 0.000 1.132 -2 S CA -0.905 57.257 58.200 -0.063 0.000 1.046 -2 S CB 0.613 63.870 63.200 0.095 0.000 1.004 -2 S HN 0.791 nan 8.310 nan 0.000 0.483 -1 N N 2.692 121.381 118.700 -0.019 0.000 2.443 -1 N HA 0.056 4.796 4.740 0.001 0.000 0.184 -1 N C 0.468 175.995 175.510 0.027 0.000 1.037 -1 N CA 0.732 53.780 53.050 -0.002 0.000 0.896 -1 N CB -0.032 38.452 38.487 -0.005 0.000 0.959 -1 N HN 0.511 nan 8.380 nan 0.000 0.442 3 T N -0.970 113.687 114.554 0.172 0.000 2.881 3 T HA 0.374 4.724 4.350 0.001 0.000 0.278 3 T C 1.403 176.118 174.700 0.025 0.000 0.982 3 T CA -0.768 61.414 62.100 0.138 0.000 0.989 3 T CB 0.489 69.465 68.868 0.180 0.000 1.058 3 T HN 0.462 nan 8.240 nan 0.000 0.529 4 L N 0.176 121.369 121.223 -0.049 0.000 2.083 4 L HA -0.035 4.305 4.340 0.001 0.000 0.209 4 L C 2.955 179.848 176.870 0.039 0.000 1.083 4 L CA 1.618 56.373 54.840 -0.142 0.000 0.752 4 L CB -0.601 41.273 42.059 -0.309 0.000 0.899 4 L HN 0.803 nan 8.230 nan 0.000 0.433 5 K N 0.510 120.944 120.400 0.056 0.000 2.097 5 K HA -0.181 4.139 4.320 0.001 0.000 0.205 5 K C 1.921 178.542 176.600 0.035 0.000 1.050 5 K CA 1.289 57.618 56.287 0.070 0.000 0.938 5 K CB 0.071 32.611 32.500 0.067 0.000 0.718 5 K HN 0.307 nan 8.250 nan 0.000 0.442 6 E N 0.402 120.617 120.200 0.025 0.000 2.204 6 E HA -0.142 4.208 4.350 0.001 0.000 0.194 6 E C 1.933 178.506 176.600 -0.045 0.000 0.989 6 E CA 0.769 57.168 56.400 -0.002 0.000 0.824 6 E CB 0.058 29.771 29.700 0.022 0.000 0.756 6 E HN 0.314 nan 8.360 nan 0.000 0.477 7 L N 0.338 121.508 121.223 -0.087 0.000 2.072 7 L HA -0.131 4.210 4.340 0.001 0.000 0.205 7 L C 2.710 179.278 176.870 -0.503 0.000 1.079 7 L CA 0.967 55.606 54.840 -0.335 0.000 0.752 7 L CB -0.255 41.572 42.059 -0.386 0.000 0.906 7 L HN 0.052 nan 8.230 nan 0.000 0.436 8 R N -0.540 119.843 120.500 -0.195 0.000 2.066 8 R HA -0.161 4.179 4.340 0.001 0.000 0.232 8 R C 2.255 178.567 176.300 0.020 0.000 1.131 8 R CA 1.967 58.052 56.100 -0.025 0.000 0.955 8 R CB -0.310 30.047 30.300 0.094 0.000 0.851 8 R HN 0.122 nan 8.270 nan 0.000 0.432 9 T N 0.751 115.300 114.554 -0.008 0.000 2.788 9 T HA -0.104 4.246 4.350 0.001 0.000 0.268 9 T C 0.905 175.570 174.700 -0.057 0.000 1.044 9 T CA 1.688 63.777 62.100 -0.017 0.000 1.139 9 T CB -0.275 68.580 68.868 -0.023 0.000 0.867 9 T HN 0.324 nan 8.240 nan 0.000 0.454 10 D N -0.102 120.241 120.400 -0.096 0.000 2.178 10 D HA -0.047 4.594 4.640 0.001 0.000 0.201 10 D C 0.823 176.888 176.300 -0.392 0.000 0.980 10 D CA 1.110 54.959 54.000 -0.251 0.000 0.842 10 D CB -0.103 40.542 40.800 -0.259 0.000 0.948 10 D HN 0.529 nan 8.370 nan 0.000 0.472 11 Y N -0.942 119.357 120.300 -0.001 0.000 2.555 11 Y HA 0.336 4.886 4.550 0.001 0.000 0.259 11 Y C 1.528 177.453 175.900 0.042 0.000 1.179 11 Y CA -0.053 58.087 58.100 0.066 0.000 1.230 11 Y CB 0.674 39.262 38.460 0.214 0.000 1.146 11 Y HN -0.055 nan 8.280 nan 0.000 0.526 12 G N 1.019 109.865 108.800 0.076 0.000 2.249 12 G HA2 -0.297 3.664 3.960 0.001 0.000 0.273 12 G HA3 -0.297 3.664 3.960 0.001 0.000 0.273 12 G C -0.460 174.474 174.900 0.057 0.000 1.036 12 G CA -0.093 45.031 45.100 0.039 0.000 0.824 12 G HN 0.183 nan 8.290 nan 0.000 0.504 13 L N 0.889 122.161 121.223 0.082 0.000 2.343 13 L HA 0.678 5.018 4.340 0.001 0.000 0.275 13 L C 1.422 178.311 176.870 0.033 0.000 1.056 13 L CA 0.193 55.066 54.840 0.055 0.000 0.804 13 L CB 1.407 43.506 42.059 0.067 0.000 1.203 13 L HN 0.399 nan 8.230 nan 0.000 0.440 14 T N -1.477 113.086 114.554 0.015 0.000 2.766 14 T HA 0.136 4.486 4.350 0.001 0.000 0.295 14 T C 0.865 175.570 174.700 0.009 0.000 1.024 14 T CA -0.335 61.772 62.100 0.012 0.000 1.018 14 T CB 0.538 69.409 68.868 0.005 0.000 1.002 14 T HN 0.630 nan 8.240 nan 0.000 0.532 15 Q N 0.144 119.955 119.800 0.018 0.000 2.084 15 Q HA -0.140 4.200 4.340 0.001 0.000 0.202 15 Q C 2.384 178.384 176.000 0.001 0.000 0.978 15 Q CA 1.704 57.520 55.803 0.022 0.000 0.844 15 Q CB -0.213 28.548 28.738 0.038 0.000 0.898 15 Q HN 0.825 nan 8.270 nan 0.000 0.426 16 K N 1.196 121.595 120.400 -0.001 0.000 2.057 16 K HA -0.215 4.106 4.320 0.001 0.000 0.207 16 K C 1.680 178.262 176.600 -0.031 0.000 1.049 16 K CA 1.579 57.861 56.287 -0.008 0.000 0.931 16 K CB 0.099 32.597 32.500 -0.002 0.000 0.714 16 K HN 0.180 nan 8.250 nan 0.000 0.440 17 E N 0.544 120.721 120.200 -0.039 0.000 2.031 17 E HA -0.209 4.142 4.350 0.001 0.000 0.193 17 E C 2.054 178.576 176.600 -0.129 0.000 0.994 17 E CA 1.229 57.591 56.400 -0.063 0.000 0.800 17 E CB -0.149 29.523 29.700 -0.046 0.000 0.752 17 E HN 0.184 nan 8.360 nan 0.000 0.447 18 L N 0.947 122.073 121.223 -0.163 0.000 2.042 18 L HA -0.117 4.224 4.340 0.001 0.000 0.210 18 L C 2.175 178.836 176.870 -0.350 0.000 1.076 18 L CA 2.177 56.803 54.840 -0.358 0.000 0.749 18 L CB -0.950 40.937 42.059 -0.286 0.000 0.893 18 L HN 0.154 nan 8.230 nan 0.000 0.432 19 G N -0.903 107.816 108.800 -0.135 0.000 2.586 19 G HA2 -0.352 3.608 3.960 0.001 0.000 0.218 19 G HA3 -0.352 3.608 3.960 0.001 0.000 0.218 19 G C 1.277 176.157 174.900 -0.033 0.000 1.216 19 G CA 1.028 46.104 45.100 -0.039 0.000 0.786 19 G HN 0.442 nan 8.290 nan 0.000 0.583 20 D N 0.201 120.573 120.400 -0.047 0.000 2.116 20 D HA -0.134 4.506 4.640 0.001 0.000 0.193 20 D C 2.388 178.667 176.300 -0.036 0.000 0.998 20 D CA 1.006 54.988 54.000 -0.031 0.000 0.836 20 D CB -0.506 40.273 40.800 -0.035 0.000 0.951 20 D HN 0.254 nan 8.370 nan 0.000 0.449 21 L N -0.173 120.979 121.223 -0.119 0.000 2.046 21 L HA -0.131 4.209 4.340 0.001 0.000 0.208 21 L C 1.569 178.492 176.870 0.089 0.000 1.077 21 L CA 1.549 56.318 54.840 -0.119 0.000 0.747 21 L CB -0.339 41.522 42.059 -0.329 0.000 0.896 21 L HN -0.103 nan 8.230 nan 0.000 0.432 22 F N 0.436 120.339 119.950 -0.078 0.000 2.765 22 F HA 0.227 4.755 4.527 0.000 0.000 0.302 22 F C 0.939 176.716 175.800 -0.040 0.000 1.111 22 F CA -0.723 57.229 58.000 -0.080 0.000 1.359 22 F CB -0.897 38.033 39.000 -0.116 0.000 1.097 22 F HN 0.059 nan 8.300 nan 0.000 0.577 23 K N 0.564 121.048 120.400 0.138 0.000 3.150 23 K HA -0.123 4.197 4.320 0.001 0.000 0.267 23 K C -0.589 176.061 176.600 0.083 0.000 1.028 23 K CA 0.608 56.944 56.287 0.082 0.000 0.753 23 K CB -2.227 30.309 32.500 0.061 0.000 1.288 23 K HN 0.205 nan 8.250 nan 0.000 0.473 24 V N -2.988 116.982 119.914 0.094 0.000 3.078 24 V HA 0.630 4.750 4.120 0.001 0.000 0.311 24 V C 0.595 176.728 176.094 0.066 0.000 1.138 24 V CA -0.702 61.649 62.300 0.085 0.000 1.007 24 V CB 1.954 33.849 31.823 0.119 0.000 1.045 24 V HN 0.317 nan 8.190 nan 0.000 0.432 25 S N 1.279 117.013 115.700 0.057 0.000 2.576 25 S HA 0.119 4.590 4.470 0.001 0.000 0.272 25 S C 1.171 175.801 174.600 0.050 0.000 1.352 25 S CA 0.454 58.681 58.200 0.046 0.000 1.021 25 S CB 0.850 64.075 63.200 0.042 0.000 0.887 25 S HN 1.084 nan 8.310 nan 0.000 0.542 26 S N 1.257 116.980 115.700 0.038 0.000 2.400 26 S HA -0.135 4.336 4.470 0.001 0.000 0.232 26 S C 1.877 176.509 174.600 0.052 0.000 1.025 26 S CA 1.400 59.623 58.200 0.039 0.000 0.993 26 S CB -0.520 62.697 63.200 0.029 0.000 0.808 26 S HN 0.783 nan 8.310 nan 0.000 0.478 27 R N 1.638 122.167 120.500 0.049 0.000 2.090 27 R HA 0.017 4.357 4.340 0.001 0.000 0.228 27 R C 2.144 178.483 176.300 0.064 0.000 1.110 27 R CA 1.828 57.958 56.100 0.050 0.000 0.973 27 R CB -1.358 28.967 30.300 0.041 0.000 0.869 27 R HN 0.288 nan 8.270 nan 0.000 0.440 28 T N 1.515 116.112 114.554 0.073 0.000 2.788 28 T HA -0.060 4.290 4.350 0.001 0.000 0.268 28 T C 1.632 176.404 174.700 0.121 0.000 1.044 28 T CA 1.367 63.522 62.100 0.091 0.000 1.139 28 T CB -0.101 68.826 68.868 0.099 0.000 0.867 28 T HN 0.082 nan 8.240 nan 0.000 0.454 29 I N 1.345 121.992 120.570 0.127 0.000 2.202 29 I HA -0.136 4.034 4.170 0.001 0.000 0.242 29 I C 2.571 178.768 176.117 0.133 0.000 1.091 29 I CA 1.358 62.755 61.300 0.163 0.000 1.368 29 I CB -1.278 36.805 38.000 0.138 0.000 1.058 29 I HN 0.362 nan 8.210 nan 0.000 0.410 30 Q N 0.727 120.584 119.800 0.095 0.000 2.029 30 Q HA -0.186 4.154 4.340 0.001 0.000 0.209 30 Q C 0.917 176.964 176.000 0.080 0.000 0.999 30 Q CA 1.165 57.015 55.803 0.079 0.000 0.857 30 Q CB -0.206 28.569 28.738 0.060 0.000 0.926 30 Q HN 0.538 nan 8.270 nan 0.000 0.415 34 K N 0.764 121.211 120.400 0.078 0.000 1.991 34 K HA -0.036 4.285 4.320 0.001 0.000 0.207 34 K C 0.328 176.977 176.600 0.081 0.000 1.045 34 K CA 1.338 57.674 56.287 0.082 0.000 0.937 34 K CB 0.134 32.676 32.500 0.071 0.000 0.720 34 K HN -0.105 nan 8.250 nan 0.000 0.438 35 D N -0.833 119.603 120.400 0.060 0.000 2.505 35 D HA 0.155 4.796 4.640 0.001 0.000 0.250 35 D C -0.575 175.735 176.300 0.016 0.000 1.164 35 D CA -0.290 53.736 54.000 0.043 0.000 0.870 35 D CB 1.604 42.429 40.800 0.042 0.000 1.160 35 D HN -0.079 nan 8.370 nan 0.000 0.549 36 S N 1.442 117.130 115.700 -0.020 0.000 2.556 36 S HA -0.010 4.460 4.470 0.001 0.000 0.216 36 S C 1.758 176.321 174.600 -0.062 0.000 0.970 36 S CA -0.189 57.979 58.200 -0.052 0.000 0.912 36 S CB 0.235 63.366 63.200 -0.115 0.000 0.790 36 S HN 0.542 nan 8.310 nan 0.000 0.504 37 T N 3.413 117.936 114.554 -0.052 0.000 2.721 37 T HA -0.171 4.180 4.350 0.001 0.000 0.268 37 T C 0.968 175.650 174.700 -0.029 0.000 1.038 37 T CA 1.769 63.839 62.100 -0.050 0.000 1.145 37 T CB -0.404 68.446 68.868 -0.029 0.000 0.858 37 T HN 0.603 nan 8.240 nan 0.000 0.459 38 N N -0.208 118.485 118.700 -0.012 0.000 2.235 38 N HA 0.352 5.092 4.740 0.001 0.000 0.231 38 N C -0.078 175.438 175.510 0.011 0.000 1.177 38 N CA -0.234 52.816 53.050 0.001 0.000 0.874 38 N CB 0.491 38.982 38.487 0.007 0.000 1.097 38 N HN 0.380 nan 8.380 nan 0.000 0.518 39 I N 1.575 122.150 120.570 0.008 0.000 2.880 39 I HA -0.118 4.052 4.170 0.001 0.000 0.296 39 I C -0.063 176.074 176.117 0.032 0.000 1.220 39 I CA 0.251 61.567 61.300 0.027 0.000 1.435 39 I CB 0.492 38.502 38.000 0.016 0.000 1.339 39 I HN 0.045 nan 8.210 nan 0.000 0.583 40 K N 5.702 126.127 120.400 0.042 0.000 2.249 40 K HA 0.039 4.360 4.320 0.001 0.000 0.280 40 K C 0.473 177.093 176.600 0.034 0.000 1.033 40 K CA -0.087 56.219 56.287 0.032 0.000 0.946 40 K CB 0.893 33.410 32.500 0.029 0.000 1.005 40 K HN 0.611 nan 8.250 nan 0.000 0.469 41 D N 1.385 121.799 120.400 0.022 0.000 2.221 41 D HA -0.181 4.459 4.640 0.001 0.000 0.204 41 D C 1.543 177.847 176.300 0.007 0.000 0.982 41 D CA 1.764 55.777 54.000 0.022 0.000 0.857 41 D CB 0.319 41.119 40.800 -0.000 0.000 0.934 41 D HN 0.558 nan 8.370 nan 0.000 0.475 42 S N -0.285 115.413 115.700 -0.005 0.000 2.370 42 S HA -0.213 4.257 4.470 0.001 0.000 0.226 42 S C 1.938 176.509 174.600 -0.049 0.000 1.033 42 S CA 0.870 59.053 58.200 -0.027 0.000 1.011 42 S CB -0.599 62.589 63.200 -0.021 0.000 0.852 42 S HN 0.313 nan 8.310 nan 0.000 0.457 43 L N 1.319 122.538 121.223 -0.006 0.000 2.044 43 L HA 0.224 4.565 4.340 0.001 0.000 0.205 43 L C 2.375 179.291 176.870 0.075 0.000 1.075 43 L CA 1.336 56.180 54.840 0.006 0.000 0.747 43 L CB -0.896 41.235 42.059 0.120 0.000 0.903 43 L HN 0.364 nan 8.230 nan 0.000 0.435 44 L N -0.854 120.444 121.223 0.126 0.000 2.021 44 L HA -0.311 4.030 4.340 0.001 0.000 0.215 44 L C 2.435 179.370 176.870 0.109 0.000 1.074 44 L CA 2.124 57.055 54.840 0.152 0.000 0.760 44 L CB -0.511 41.611 42.059 0.104 0.000 0.889 44 L HN 0.374 nan 8.230 nan 0.000 0.433 45 S N -0.523 115.188 115.700 0.019 0.000 2.419 45 S HA -0.219 4.251 4.470 0.001 0.000 0.235 45 S C 1.782 176.308 174.600 -0.124 0.000 1.019 45 S CA 1.329 59.512 58.200 -0.028 0.000 0.982 45 S CB -0.126 63.041 63.200 -0.055 0.000 0.789 45 S HN 0.433 nan 8.310 nan 0.000 0.490 46 K N -0.331 119.889 120.400 -0.301 0.000 2.116 46 K HA 0.062 4.382 4.320 0.001 0.000 0.203 46 K C 0.451 176.658 176.600 -0.655 0.000 1.052 46 K CA 0.463 56.334 56.287 -0.692 0.000 0.952 46 K CB -0.096 31.620 32.500 -1.307 0.000 0.729 46 K HN 0.322 nan 8.250 nan 0.000 0.446 50 A N 0.491 123.199 122.820 -0.187 0.000 1.970 50 A HA 0.374 4.694 4.320 0.001 0.000 0.216 50 A C 1.124 178.427 177.584 -0.469 0.000 1.170 50 A CA 1.160 52.983 52.037 -0.357 0.000 0.645 50 A CB -0.569 18.147 19.000 -0.473 0.000 0.816 50 A HN 0.557 nan 8.150 nan 0.000 0.447 51 F N -1.030 118.987 119.950 0.112 0.000 2.695 51 F HA 0.273 4.800 4.527 0.001 0.000 0.303 51 F C 0.775 176.525 175.800 -0.083 0.000 1.091 51 F CA -0.388 57.664 58.000 0.086 0.000 1.300 51 F CB -0.425 38.672 39.000 0.162 0.000 1.071 51 F HN 0.243 nan 8.300 nan 0.000 0.578 52 N N 1.196 119.763 118.700 -0.220 0.000 2.738 52 N HA -0.172 4.568 4.740 0.001 0.000 0.249 52 N C -0.894 174.536 175.510 -0.134 0.000 1.047 52 N CA 0.781 53.573 53.050 -0.431 0.000 0.707 52 N CB -1.058 36.697 38.487 -1.220 0.000 0.937 52 N HN 0.189 nan 8.380 nan 0.000 0.545 53 V N -2.518 117.404 119.914 0.013 0.000 2.864 53 V HA 0.638 4.758 4.120 0.001 0.000 0.314 53 V C 0.670 176.791 176.094 0.045 0.000 1.073 53 V CA -1.202 61.131 62.300 0.055 0.000 0.956 53 V CB 2.051 33.948 31.823 0.123 0.000 1.023 53 V HN 0.104 nan 8.190 nan 0.000 0.435 54 K N 1.002 121.427 120.400 0.042 0.000 2.126 54 K HA 0.273 4.594 4.320 0.001 0.000 0.257 54 K C 0.558 177.207 176.600 0.082 0.000 1.007 54 K CA -0.319 56.005 56.287 0.062 0.000 0.928 54 K CB 0.936 33.469 32.500 0.055 0.000 1.013 54 K HN 0.847 nan 8.250 nan 0.000 0.473 55 Y N 1.919 122.218 120.300 -0.002 0.000 2.139 55 Y HA -0.320 4.231 4.550 0.001 0.000 0.282 55 Y C 1.230 177.121 175.900 -0.016 0.000 1.179 55 Y CA 2.039 60.132 58.100 -0.012 0.000 1.161 55 Y CB 0.088 38.535 38.460 -0.022 0.000 0.970 55 Y HN 0.643 nan 8.280 nan 0.000 0.511 56 D N -0.131 120.301 120.400 0.054 0.000 2.378 56 D HA -0.091 4.549 4.640 0.001 0.000 0.227 56 D C 0.889 177.152 176.300 -0.061 0.000 1.012 56 D CA 0.855 54.836 54.000 -0.031 0.000 0.905 56 D CB -0.193 40.647 40.800 0.066 0.000 0.895 56 D HN 0.519 nan 8.370 nan 0.000 0.532 57 D N -0.320 120.049 120.400 -0.051 0.000 2.360 57 D HA 0.117 4.757 4.640 0.001 0.000 0.210 57 D C 0.620 176.905 176.300 -0.026 0.000 1.047 57 D CA 0.042 54.038 54.000 -0.006 0.000 0.854 57 D CB 1.243 42.064 40.800 0.034 0.000 0.936 57 D HN 0.262 nan 8.370 nan 0.000 0.514 58 I N 0.946 121.437 120.570 -0.132 0.000 2.378 58 I HA 0.203 4.374 4.170 0.001 0.000 0.291 58 I C -0.402 175.583 176.117 -0.220 0.000 0.992 58 I CA -1.065 60.145 61.300 -0.150 0.000 1.154 58 I CB 1.496 39.370 38.000 -0.210 0.000 1.315 58 I HN -0.256 nan 8.210 nan 0.000 0.448 59 F N 7.708 127.448 119.950 -0.350 0.000 2.445 59 F HA 0.405 4.932 4.527 0.001 0.000 0.359 59 F C -0.882 174.707 175.800 -0.352 0.000 1.101 59 F CA -0.231 57.477 58.000 -0.487 0.000 1.177 59 F CB 0.499 39.000 39.000 -0.832 0.000 1.110 59 F HN 0.197 nan 8.300 nan 0.000 0.522 60 L N 5.521 126.183 121.223 -0.935 0.000 2.346 60 L HA 0.876 5.217 4.340 0.001 0.000 0.276 60 L C 0.071 176.402 176.870 -0.898 0.000 1.006 60 L CA -0.671 53.755 54.840 -0.690 0.000 0.817 60 L CB 1.121 42.907 42.059 -0.455 0.000 1.272 60 L HN 0.806 nan 8.230 nan 0.000 0.421 61 G N 2.054 110.543 108.800 -0.519 0.000 2.328 61 G HA2 0.284 4.244 3.960 0.001 0.000 0.295 61 G HA3 0.284 4.244 3.960 0.001 0.000 0.295 61 G C -1.217 173.646 174.900 -0.062 0.000 1.413 61 G CA -0.770 44.128 45.100 -0.336 0.000 0.817 61 G HN 0.708 nan 8.290 nan 0.000 0.546 62 N N -0.500 118.217 118.700 0.029 0.000 2.285 62 N HA 0.195 4.935 4.740 0.001 0.000 0.262 62 N C 1.013 176.621 175.510 0.163 0.000 1.299 62 N CA 0.235 53.340 53.050 0.090 0.000 0.930 62 N CB 0.746 39.291 38.487 0.097 0.000 1.157 62 N HN 0.708 nan 8.380 nan 0.000 0.532 63 E N -1.927 118.371 120.200 0.164 0.000 2.204 63 E HA -0.217 4.133 4.350 0.001 0.000 0.194 63 E C 1.052 177.808 176.600 0.261 0.000 0.989 63 E CA 0.623 57.136 56.400 0.188 0.000 0.824 63 E CB -0.157 29.631 29.700 0.146 0.000 0.756 63 E HN 0.626 nan 8.360 nan 0.000 0.477 64 Y N 1.411 121.802 120.300 0.151 0.000 2.184 64 Y HA -0.093 4.457 4.550 0.001 0.000 0.290 64 Y C 1.765 177.823 175.900 0.265 0.000 1.129 64 Y CA 1.782 59.993 58.100 0.185 0.000 1.144 64 Y CB 0.026 38.554 38.460 0.114 0.000 0.995 64 Y HN 0.023 nan 8.280 nan 0.000 0.513 65 E N -0.059 120.274 120.200 0.222 0.000 2.058 65 E HA -0.256 4.094 4.350 0.001 0.000 0.194 65 E C 2.092 178.880 176.600 0.315 0.000 0.997 65 E CA 1.193 57.752 56.400 0.265 0.000 0.801 65 E CB -0.288 29.625 29.700 0.354 0.000 0.746 65 E HN 0.472 nan 8.360 nan 0.000 0.450 66 N N 0.343 119.291 118.700 0.415 0.000 2.021 66 N HA -0.221 4.519 4.740 0.001 0.000 0.198 66 N C 1.789 177.333 175.510 0.056 0.000 1.041 66 N CA 1.416 54.633 53.050 0.277 0.000 0.862 66 N CB -0.362 38.292 38.487 0.279 0.000 1.048 66 N HN 0.094 nan 8.380 nan 0.000 0.427 67 F N 2.076 121.997 119.950 -0.048 0.000 2.065 67 F HA -0.205 4.323 4.527 0.001 0.000 0.298 67 F C 2.400 178.081 175.800 -0.198 0.000 1.112 67 F CA 1.222 59.151 58.000 -0.118 0.000 1.212 67 F CB -0.643 38.288 39.000 -0.114 0.000 0.975 67 F HN -0.203 nan 8.300 nan 0.000 0.476 68 V N 0.183 119.911 119.914 -0.309 0.000 2.332 68 V HA -0.320 3.801 4.120 0.001 0.000 0.248 68 V C 2.218 178.099 176.094 -0.356 0.000 1.055 68 V CA 2.211 64.298 62.300 -0.355 0.000 1.038 68 V CB -0.963 30.708 31.823 -0.253 0.000 0.651 68 V HN 0.517 nan 8.190 nan 0.000 0.450 69 F N 1.771 121.427 119.950 -0.491 0.000 2.113 69 F HA -0.208 4.319 4.527 0.001 0.000 0.297 69 F C 2.704 178.199 175.800 -0.508 0.000 1.103 69 F CA 2.206 59.844 58.000 -0.604 0.000 1.248 69 F CB -0.690 37.567 39.000 -1.239 0.000 0.999 69 F HN 0.305 nan 8.300 nan 0.000 0.475 70 T N -2.125 112.108 114.554 -0.534 0.000 2.904 70 T HA -0.140 4.210 4.350 0.001 0.000 0.267 70 T C 1.783 176.161 174.700 -0.537 0.000 1.059 70 T CA 1.494 63.276 62.100 -0.531 0.000 1.137 70 T CB -0.819 67.868 68.868 -0.302 0.000 0.879 70 T HN 0.338 nan 8.240 nan 0.000 0.467 71 N N 1.557 119.865 118.700 -0.653 0.000 2.216 71 N HA -0.064 4.676 4.740 0.001 0.000 0.183 71 N C 1.472 176.731 175.510 -0.418 0.000 1.017 71 N CA 1.160 53.843 53.050 -0.611 0.000 0.861 71 N CB -0.293 37.577 38.487 -1.028 0.000 0.986 71 N HN 0.280 nan 8.380 nan 0.000 0.428 72 D N 0.390 120.542 120.400 -0.413 0.000 2.123 72 D HA -0.137 4.503 4.640 0.001 0.000 0.196 72 D C 1.693 177.806 176.300 -0.312 0.000 0.992 72 D CA 1.007 54.825 54.000 -0.304 0.000 0.833 72 D CB -0.101 40.539 40.800 -0.266 0.000 0.954 72 D HN 0.323 nan 8.370 nan 0.000 0.455 73 K N 0.561 120.697 120.400 -0.441 0.000 2.044 73 K HA -0.172 4.148 4.320 0.001 0.000 0.210 73 K C 2.082 178.529 176.600 -0.255 0.000 1.049 73 K CA 0.940 56.999 56.287 -0.380 0.000 0.927 73 K CB -0.068 32.125 32.500 -0.512 0.000 0.713 73 K HN 0.057 nan 8.250 nan 0.000 0.443 74 K N 1.563 121.810 120.400 -0.256 0.000 2.009 74 K HA -0.204 4.116 4.320 0.001 0.000 0.210 74 K C 1.910 178.428 176.600 -0.137 0.000 1.049 74 K CA 1.726 57.903 56.287 -0.183 0.000 0.929 74 K CB 0.023 32.412 32.500 -0.186 0.000 0.714 74 K HN 0.011 nan 8.250 nan 0.000 0.440 75 K N 0.016 120.331 120.400 -0.142 0.000 2.147 75 K HA -0.079 4.241 4.320 0.001 0.000 0.205 75 K C 2.269 178.824 176.600 -0.075 0.000 1.049 75 K CA 1.269 57.500 56.287 -0.094 0.000 0.936 75 K CB -0.066 32.380 32.500 -0.090 0.000 0.722 75 K HN 0.024 nan 8.250 nan 0.000 0.446 76 S N 0.709 116.351 115.700 -0.098 0.000 2.345 76 S HA -0.087 4.383 4.470 0.001 0.000 0.220 76 S C 1.807 176.382 174.600 -0.042 0.000 1.031 76 S CA 0.837 58.993 58.200 -0.072 0.000 0.996 76 S CB -0.121 63.021 63.200 -0.096 0.000 0.882 76 S HN 0.145 nan 8.310 nan 0.000 0.445 77 I N 1.925 122.460 120.570 -0.058 0.000 2.145 77 I HA -0.223 3.947 4.170 0.001 0.000 0.244 77 I C 2.094 178.221 176.117 0.017 0.000 1.075 77 I CA 1.570 62.852 61.300 -0.030 0.000 1.332 77 I CB -1.196 36.764 38.000 -0.067 0.000 1.033 77 I HN 0.337 nan 8.210 nan 0.000 0.410 78 I N -0.430 120.140 120.570 0.000 0.000 2.202 78 I HA -0.302 3.869 4.170 0.001 0.000 0.242 78 I C 2.467 178.630 176.117 0.076 0.000 1.091 78 I CA 0.910 62.234 61.300 0.040 0.000 1.368 78 I CB -0.361 37.640 38.000 0.002 0.000 1.058 78 I HN 0.190 nan 8.210 nan 0.000 0.410 79 L N 1.209 122.451 121.223 0.031 0.000 2.027 79 L HA -0.116 4.224 4.340 0.001 0.000 0.206 79 L C 2.589 179.477 176.870 0.030 0.000 1.074 79 L CA 2.109 56.962 54.840 0.021 0.000 0.745 79 L CB -0.962 41.095 42.059 -0.003 0.000 0.898 79 L HN 0.189 nan 8.230 nan 0.000 0.433 80 A N -0.982 121.861 122.820 0.038 0.000 1.883 80 A HA -0.293 4.028 4.320 0.001 0.000 0.217 80 A C 2.298 179.920 177.584 0.064 0.000 1.186 80 A CA 1.989 54.050 52.037 0.040 0.000 0.624 80 A CB -1.243 17.783 19.000 0.042 0.000 0.822 80 A HN 0.495 nan 8.150 nan 0.000 0.444 81 F N 1.127 121.062 119.950 -0.025 0.000 2.069 81 F HA -0.209 4.318 4.527 0.001 0.000 0.298 81 F C 2.260 178.049 175.800 -0.019 0.000 1.113 81 F CA 2.353 60.340 58.000 -0.022 0.000 1.214 81 F CB -0.205 38.781 39.000 -0.024 0.000 0.978 81 F HN 0.183 nan 8.300 nan 0.000 0.474 82 K N -0.274 120.119 120.400 -0.011 0.000 2.097 82 K HA -0.223 4.097 4.320 0.001 0.000 0.206 82 K C 1.869 178.380 176.600 -0.149 0.000 1.049 82 K CA 1.724 57.952 56.287 -0.098 0.000 0.933 82 K CB -0.449 32.057 32.500 0.009 0.000 0.717 82 K HN 0.315 nan 8.250 nan 0.000 0.442 83 E N 1.119 121.258 120.200 -0.101 0.000 2.472 83 E HA -0.087 4.263 4.350 0.001 0.000 0.200 83 E C 1.136 177.668 176.600 -0.114 0.000 1.046 83 E CA 0.728 57.078 56.400 -0.085 0.000 0.871 83 E CB 0.244 29.916 29.700 -0.047 0.000 0.806 83 E HN 0.212 nan 8.360 nan 0.000 0.533 84 K N -0.136 120.151 120.400 -0.189 0.000 2.352 84 K HA 0.051 4.372 4.320 0.001 0.000 0.194 84 K C 0.572 177.048 176.600 -0.207 0.000 1.038 84 K CA 0.169 56.343 56.287 -0.188 0.000 1.023 84 K CB 0.409 32.778 32.500 -0.218 0.000 0.840 84 K HN 0.081 nan 8.250 nan 0.000 0.519 85 Q N 0.000 119.645 119.800 -0.259 0.000 2.315 85 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 85 Q CA 0.000 55.680 55.803 -0.205 0.000 1.022 85 Q CB 0.000 28.587 28.738 -0.251 0.000 1.108 85 Q HN 0.000 nan 8.270 nan 0.000 0.481