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 3e0e_1_A DATA FIRST_RESID 1 DATA SEQUENCE NYKISELXPN LSGTINAEVV TAYPKKEFSX XXXTKGQLKS LFLKDDTGSI DATA SEQUENCE RGTLWNELAD FEVKKGDIAE VSGYVKQGXX GLEISVDNIG IIEKSL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.372 175.510 -0.230 0.000 1.280 1 N CA 0.000 52.950 53.050 -0.166 0.000 0.885 1 N CB 0.000 38.444 38.487 -0.072 0.000 1.341 2 Y N 0.516 120.805 120.300 -0.018 0.000 2.457 2 Y HA 0.432 4.950 4.550 -0.054 0.000 0.333 2 Y C 0.687 176.572 175.900 -0.025 0.000 1.119 2 Y CA -0.388 57.699 58.100 -0.022 0.000 1.143 2 Y CB 1.171 39.615 38.460 -0.027 0.000 1.230 2 Y HN 0.058 nan 8.280 nan 0.000 0.469 3 K N 2.377 122.886 120.400 0.182 0.000 2.118 3 K HA 0.314 4.507 4.320 -0.211 0.000 0.267 3 K C 0.979 177.615 176.600 0.059 0.000 0.991 3 K CA -0.292 56.044 56.287 0.081 0.000 0.916 3 K CB 1.340 33.872 32.500 0.055 0.000 1.041 3 K HN 0.741 nan 8.250 nan 0.000 0.455 4 I N 0.970 121.545 120.570 0.009 0.000 2.335 4 I HA -0.344 3.699 4.170 -0.211 0.000 0.251 4 I C 2.039 178.134 176.117 -0.036 0.000 1.129 4 I CA 1.598 62.879 61.300 -0.031 0.000 1.402 4 I CB -0.246 37.719 38.000 -0.058 0.000 1.069 4 I HN 0.590 nan 8.210 nan 0.000 0.424 5 S N 0.060 115.752 115.700 -0.015 0.000 2.474 5 S HA -0.127 4.216 4.470 -0.211 0.000 0.235 5 S C 1.526 176.116 174.600 -0.017 0.000 0.997 5 S CA 0.790 58.981 58.200 -0.015 0.000 0.949 5 S CB -0.376 62.823 63.200 -0.001 0.000 0.766 5 S HN 0.555 nan 8.310 nan 0.000 0.517 6 E N 0.684 120.883 120.200 -0.002 0.000 2.447 6 E HA 0.262 4.485 4.350 -0.211 0.000 0.195 6 E C 0.391 176.905 176.600 -0.145 0.000 1.028 6 E CA -0.246 56.154 56.400 -0.000 0.000 0.876 6 E CB -0.039 29.755 29.700 0.157 0.000 0.885 6 E HN 0.529 nan 8.360 nan 0.000 0.500 10 N N -0.643 117.828 118.700 -0.382 0.000 2.782 10 N HA -0.179 4.434 4.740 -0.211 0.000 0.251 10 N C -0.463 174.809 175.510 -0.397 0.000 1.101 10 N CA 0.716 53.536 53.050 -0.384 0.000 0.764 10 N CB -0.973 37.503 38.487 -0.019 0.000 1.122 10 N HN 0.434 nan 8.380 nan 0.000 0.561 11 L N 0.194 121.111 121.223 -0.509 0.000 2.325 11 L HA 0.577 4.791 4.340 -0.211 0.000 0.278 11 L C -0.171 176.514 176.870 -0.308 0.000 1.023 11 L CA -0.236 54.417 54.840 -0.313 0.000 0.811 11 L CB 2.009 43.879 42.059 -0.316 0.000 1.249 11 L HN -0.002 nan 8.230 nan 0.000 0.431 12 S N 2.951 118.611 115.700 -0.068 0.000 2.498 12 S HA 0.931 5.274 4.470 -0.211 0.000 0.317 12 S C -0.112 174.538 174.600 0.084 0.000 1.090 12 S CA -0.085 58.148 58.200 0.055 0.000 1.089 12 S CB 1.295 64.608 63.200 0.187 0.000 0.997 12 S HN 1.112 nan 8.310 nan 0.000 0.470 13 G N 1.422 110.275 108.800 0.089 0.000 2.634 13 G HA2 0.653 4.486 3.960 -0.211 0.000 0.309 13 G HA3 0.653 4.486 3.960 -0.211 0.000 0.309 13 G C -1.517 173.475 174.900 0.155 0.000 1.299 13 G CA -0.535 44.691 45.100 0.209 0.000 0.798 13 G HN 0.535 nan 8.290 nan 0.000 0.490 14 T N 0.566 115.235 114.554 0.193 0.000 2.876 14 T HA 0.658 4.881 4.350 -0.211 0.000 0.289 14 T C -0.286 174.482 174.700 0.112 0.000 1.014 14 T CA -0.241 61.920 62.100 0.102 0.000 0.986 14 T CB 1.324 70.225 68.868 0.054 0.000 1.021 14 T HN 0.878 nan 8.240 nan 0.000 0.458 15 I N -0.102 120.504 120.570 0.061 0.000 2.730 15 I HA 0.701 4.745 4.170 -0.211 0.000 0.298 15 I C -1.209 174.918 176.117 0.016 0.000 1.089 15 I CA -1.130 60.198 61.300 0.048 0.000 1.041 15 I CB 2.282 40.299 38.000 0.028 0.000 1.235 15 I HN 0.266 nan 8.210 nan 0.000 0.423 16 N N 4.189 122.895 118.700 0.011 0.000 2.511 16 N HA 0.743 5.356 4.740 -0.211 0.000 0.249 16 N C -0.936 174.572 175.510 -0.003 0.000 0.971 16 N CA -0.303 52.749 53.050 0.003 0.000 0.938 16 N CB 1.853 40.342 38.487 0.003 0.000 1.131 16 N HN 0.895 nan 8.380 nan 0.000 0.505 17 A N 0.942 123.757 122.820 -0.009 0.000 2.556 17 A HA 0.471 4.664 4.320 -0.211 0.000 0.294 17 A C -0.518 177.059 177.584 -0.013 0.000 1.091 17 A CA -0.780 51.245 52.037 -0.019 0.000 0.704 17 A CB 1.607 20.581 19.000 -0.043 0.000 1.300 17 A HN 0.543 nan 8.150 nan 0.000 0.406 18 E N 0.963 121.155 120.200 -0.014 0.000 2.313 18 E HA 0.415 4.638 4.350 -0.211 0.000 0.276 18 E C -1.062 175.537 176.600 -0.002 0.000 1.031 18 E CA -0.382 56.017 56.400 -0.001 0.000 0.857 18 E CB 0.893 30.596 29.700 0.005 0.000 1.040 18 E HN 0.355 nan 8.360 nan 0.000 0.408 19 V N 6.235 126.156 119.914 0.012 0.000 2.387 19 V HA -0.008 3.985 4.120 -0.211 0.000 0.260 19 V C 1.098 177.210 176.094 0.030 0.000 1.054 19 V CA -0.169 62.142 62.300 0.019 0.000 0.967 19 V CB 0.916 32.754 31.823 0.024 0.000 1.036 19 V HN 0.684 nan 8.190 nan 0.000 0.481 20 V N 3.960 123.915 119.914 0.069 0.000 2.649 20 V HA 0.050 4.043 4.120 -0.211 0.000 0.248 20 V C 0.906 177.034 176.094 0.056 0.000 1.054 20 V CA 1.339 63.702 62.300 0.104 0.000 1.073 20 V CB -0.025 31.946 31.823 0.246 0.000 0.699 20 V HN 0.925 nan 8.190 nan 0.000 0.463 21 T N -0.297 114.277 114.554 0.033 0.000 2.932 21 T HA 0.719 4.943 4.350 -0.211 0.000 0.318 21 T C -1.025 173.520 174.700 -0.258 0.000 1.265 21 T CA -0.040 61.951 62.100 -0.182 0.000 1.036 21 T CB 2.020 70.685 68.868 -0.338 0.000 1.209 21 T HN 0.273 nan 8.240 nan 0.000 0.484 22 A N 2.122 124.716 122.820 -0.378 0.000 2.357 22 A HA 0.784 4.977 4.320 -0.211 0.000 0.295 22 A C -1.425 175.943 177.584 -0.360 0.000 1.121 22 A CA -0.681 51.210 52.037 -0.243 0.000 0.742 22 A CB 0.533 19.477 19.000 -0.092 0.000 1.181 22 A HN 0.734 nan 8.150 nan 0.000 0.454 23 Y N 1.830 122.140 120.300 0.016 0.000 2.374 23 Y HA 0.484 4.904 4.550 -0.216 0.000 0.322 23 Y C -1.867 174.033 175.900 0.001 0.000 1.275 23 Y CA -2.054 56.048 58.100 0.003 0.000 1.307 23 Y CB 0.334 38.792 38.460 -0.004 0.000 1.282 23 Y HN 0.470 nan 8.280 nan 0.000 0.509 24 P HA 0.010 nan 4.420 nan 0.000 0.268 24 P C -0.775 176.577 177.300 0.087 0.000 1.204 24 P CA -0.337 62.819 63.100 0.093 0.000 0.768 24 P CB 0.480 32.229 31.700 0.081 0.000 0.842 25 K N 3.211 123.649 120.400 0.064 0.000 2.382 25 K HA 0.093 4.286 4.320 -0.211 0.000 0.275 25 K C -0.386 176.260 176.600 0.077 0.000 1.009 25 K CA 0.071 56.395 56.287 0.061 0.000 0.970 25 K CB 0.270 32.798 32.500 0.047 0.000 0.934 25 K HN 0.321 nan 8.250 nan 0.000 0.479 26 K N 3.478 123.944 120.400 0.109 0.000 2.323 26 K HA 0.224 4.417 4.320 -0.211 0.000 0.259 26 K C -0.966 175.787 176.600 0.255 0.000 0.947 26 K CA -0.592 55.795 56.287 0.166 0.000 0.819 26 K CB 1.912 34.511 32.500 0.166 0.000 1.109 26 K HN 0.546 nan 8.250 nan 0.000 0.429 27 E N 2.883 123.202 120.200 0.199 0.000 2.202 27 E HA 0.527 4.750 4.350 -0.211 0.000 0.272 27 E C -0.764 175.972 176.600 0.227 0.000 0.951 27 E CA -0.747 55.710 56.400 0.094 0.000 0.813 27 E CB 1.260 30.967 29.700 0.011 0.000 1.151 27 E HN 0.406 nan 8.360 nan 0.000 0.398 28 F N -1.756 118.230 119.950 0.060 0.000 3.052 28 F HA 0.628 5.027 4.527 -0.213 0.000 0.323 28 F C -0.727 175.102 175.800 0.049 0.000 1.178 28 F CA -0.985 57.047 58.000 0.053 0.000 0.892 28 F CB 0.931 39.970 39.000 0.065 0.000 1.416 28 F HN 0.216 nan 8.300 nan 0.000 0.488 35 K N 0.712 121.079 120.400 -0.056 0.000 2.553 35 K HA 0.804 4.997 4.320 -0.211 0.000 0.250 35 K C -0.357 176.115 176.600 -0.213 0.000 0.953 35 K CA -0.236 55.978 56.287 -0.122 0.000 0.800 35 K CB 1.257 nan 32.500 nan 0.000 1.243 35 K HN 1.420 nan 8.250 nan 0.000 0.435 36 G N 0.583 109.087 108.800 -0.493 0.000 2.642 36 G HA2 0.718 4.551 3.960 -0.211 0.000 0.293 36 G HA3 0.718 4.551 3.960 -0.211 0.000 0.293 36 G C -1.202 173.108 174.900 -0.983 0.000 1.341 36 G CA -0.501 44.172 45.100 -0.711 0.000 0.916 36 G HN 0.617 nan 8.290 nan 0.000 0.474 37 Q N -0.514 119.032 119.800 -0.422 0.000 2.456 37 Q HA 0.603 4.816 4.340 -0.211 0.000 0.284 37 Q C -1.740 174.418 176.000 0.264 0.000 1.061 37 Q CA -0.939 54.809 55.803 -0.091 0.000 0.799 37 Q CB 3.291 32.014 28.738 -0.025 0.000 1.445 37 Q HN 0.448 nan 8.270 nan 0.000 0.411 38 L N 1.087 122.446 121.223 0.226 0.000 2.493 38 L HA 0.592 4.805 4.340 -0.211 0.000 0.265 38 L C -1.953 174.876 176.870 -0.067 0.000 0.954 38 L CA -0.335 54.489 54.840 -0.028 0.000 0.844 38 L CB 1.956 43.979 42.059 -0.061 0.000 1.302 38 L HN 0.620 nan 8.230 nan 0.000 0.405 39 K N 3.180 123.485 120.400 -0.160 0.000 2.545 39 K HA 0.459 4.653 4.320 -0.211 0.000 0.252 39 K C -1.052 175.498 176.600 -0.084 0.000 0.948 39 K CA -0.310 55.944 56.287 -0.055 0.000 0.827 39 K CB 1.850 34.347 32.500 -0.005 0.000 1.128 39 K HN 0.748 nan 8.250 nan 0.000 0.429 40 S N 3.700 119.409 115.700 0.016 0.000 2.585 40 S HA 0.566 4.910 4.470 -0.211 0.000 0.277 40 S C -0.157 174.594 174.600 0.251 0.000 1.241 40 S CA -0.648 57.600 58.200 0.080 0.000 1.041 40 S CB 0.896 64.132 63.200 0.059 0.000 0.987 40 S HN 0.407 nan 8.310 nan 0.000 0.512 41 L N 2.090 123.432 121.223 0.198 0.000 2.370 41 L HA 0.594 4.807 4.340 -0.211 0.000 0.266 41 L C -1.198 175.842 176.870 0.283 0.000 1.002 41 L CA -0.718 54.236 54.840 0.189 0.000 0.818 41 L CB 1.691 43.794 42.059 0.073 0.000 1.325 41 L HN 0.602 nan 8.230 nan 0.000 0.418 42 F N 2.990 123.007 119.950 0.111 0.000 2.402 42 F HA 0.593 5.009 4.527 -0.185 0.000 0.355 42 F C -0.753 175.073 175.800 0.043 0.000 1.123 42 F CA -0.484 57.581 58.000 0.108 0.000 1.021 42 F CB 0.961 40.049 39.000 0.146 0.000 1.160 42 F HN 0.205 nan 8.300 nan 0.000 0.451 43 L N 5.993 126.983 121.223 -0.388 0.000 2.331 43 L HA 0.598 4.812 4.340 -0.211 0.000 0.275 43 L C -0.697 175.959 176.870 -0.357 0.000 1.022 43 L CA -0.877 53.806 54.840 -0.261 0.000 0.812 43 L CB 1.969 43.926 42.059 -0.169 0.000 1.257 43 L HN 0.533 nan 8.230 nan 0.000 0.435 44 K N 1.321 121.617 120.400 -0.173 0.000 2.527 44 K HA 0.454 4.647 4.320 -0.211 0.000 0.260 44 K C -1.977 174.587 176.600 -0.060 0.000 0.937 44 K CA -0.554 55.657 56.287 -0.127 0.000 0.826 44 K CB 2.414 34.879 32.500 -0.057 0.000 1.359 44 K HN 0.734 nan 8.250 nan 0.000 0.434 45 D N 0.485 120.857 120.400 -0.046 0.000 2.801 45 D HA 0.130 4.644 4.640 -0.211 0.000 0.277 45 D C 0.280 176.574 176.300 -0.010 0.000 1.125 45 D CA -0.420 53.567 54.000 -0.021 0.000 1.102 45 D CB 0.203 40.993 40.800 -0.017 0.000 1.400 45 D HN 0.544 nan 8.370 nan 0.000 0.601 46 D N -1.730 118.669 120.400 -0.003 0.000 2.378 46 D HA -0.062 4.451 4.640 -0.211 0.000 0.227 46 D C 1.214 177.515 176.300 0.003 0.000 1.012 46 D CA 1.164 55.165 54.000 0.002 0.000 0.905 46 D CB -0.587 40.215 40.800 0.004 0.000 0.895 46 D HN 0.455 nan 8.370 nan 0.000 0.532 47 T N -4.867 109.686 114.554 -0.001 0.000 2.975 47 T HA 0.516 4.740 4.350 -0.211 0.000 0.257 47 T C 0.896 175.593 174.700 -0.005 0.000 1.003 47 T CA 0.193 62.293 62.100 0.000 0.000 0.932 47 T CB 1.026 69.896 68.868 0.003 0.000 1.087 47 T HN 0.332 nan 8.240 nan 0.000 0.512 48 G N 0.896 109.687 108.800 -0.016 0.000 2.323 48 G HA2 0.469 4.302 3.960 -0.211 0.000 0.291 48 G HA3 0.469 4.302 3.960 -0.211 0.000 0.291 48 G C -1.524 173.337 174.900 -0.066 0.000 1.278 48 G CA -0.201 44.885 45.100 -0.024 0.000 0.860 48 G HN 0.968 nan 8.290 nan 0.000 0.504 49 S N -1.322 114.318 115.700 -0.100 0.000 2.595 49 S HA 0.877 5.220 4.470 -0.211 0.000 0.281 49 S C -0.912 173.494 174.600 -0.323 0.000 1.117 49 S CA -0.602 57.427 58.200 -0.285 0.000 0.873 49 S CB 2.225 65.246 63.200 -0.299 0.000 1.108 49 S HN 1.738 nan 8.310 nan 0.000 0.477 50 I N 0.317 120.572 120.570 -0.524 0.000 2.908 50 I HA 0.474 4.517 4.170 -0.211 0.000 0.300 50 I C -1.056 174.863 176.117 -0.329 0.000 1.385 50 I CA -0.787 60.331 61.300 -0.304 0.000 1.004 50 I CB 2.086 39.988 38.000 -0.164 0.000 1.309 50 I HN 0.920 nan 8.210 nan 0.000 0.449 51 R N 3.898 124.356 120.500 -0.069 0.000 2.390 51 R HA 0.604 4.817 4.340 -0.211 0.000 0.291 51 R C -0.595 175.713 176.300 0.013 0.000 1.070 51 R CA -0.149 55.987 56.100 0.061 0.000 1.014 51 R CB 1.302 31.687 30.300 0.142 0.000 1.007 51 R HN 0.803 nan 8.270 nan 0.000 0.466 52 G N 1.420 110.234 108.800 0.023 0.000 2.461 52 G HA2 0.373 4.206 3.960 -0.211 0.000 0.323 52 G HA3 0.373 4.206 3.960 -0.211 0.000 0.323 52 G C -0.954 173.928 174.900 -0.031 0.000 1.229 52 G CA -0.550 44.550 45.100 -0.001 0.000 0.941 52 G HN 0.605 nan 8.290 nan 0.000 0.477 53 T N 0.199 114.711 114.554 -0.069 0.000 2.791 53 T HA 0.602 4.825 4.350 -0.211 0.000 0.288 53 T C -0.187 174.267 174.700 -0.412 0.000 0.999 53 T CA -0.660 61.258 62.100 -0.303 0.000 0.952 53 T CB 1.115 69.758 68.868 -0.374 0.000 0.938 53 T HN 0.299 nan 8.240 nan 0.000 0.444 54 L N 3.801 124.778 121.223 -0.411 0.000 2.264 54 L HA 0.540 4.753 4.340 -0.211 0.000 0.289 54 L C -0.675 175.990 176.870 -0.342 0.000 1.044 54 L CA -0.863 53.834 54.840 -0.239 0.000 0.807 54 L CB 0.640 42.644 42.059 -0.092 0.000 1.192 54 L HN 0.663 nan 8.230 nan 0.000 0.425 55 W N 3.548 124.887 121.300 0.066 0.000 2.570 55 W HA 0.446 4.973 4.660 -0.221 0.000 0.337 55 W C 0.680 177.228 176.519 0.048 0.000 1.067 55 W CA -0.250 57.142 57.345 0.077 0.000 1.229 55 W CB 0.819 30.326 29.460 0.079 0.000 1.355 55 W HN 0.579 nan 8.180 nan 0.000 0.555 56 N N 1.049 119.929 118.700 0.300 0.000 1.194 56 N HA -0.375 4.238 4.740 -0.211 0.000 0.131 56 N C 1.495 177.061 175.510 0.094 0.000 0.688 56 N CA 2.126 55.257 53.050 0.135 0.000 0.927 56 N CB -1.220 37.337 38.487 0.117 0.000 1.224 56 N HN 0.735 nan 8.380 nan 0.000 0.529 57 E N 1.774 122.024 120.200 0.083 0.000 2.160 57 E HA -0.137 4.087 4.350 -0.211 0.000 0.195 57 E C 2.012 178.675 176.600 0.104 0.000 0.991 57 E CA 1.356 57.803 56.400 0.077 0.000 0.810 57 E CB -0.506 29.235 29.700 0.069 0.000 0.742 57 E HN 0.673 nan 8.360 nan 0.000 0.466 58 L N 0.725 122.016 121.223 0.112 0.000 2.456 58 L HA -0.015 4.198 4.340 -0.211 0.000 0.224 58 L C 2.537 179.479 176.870 0.120 0.000 1.148 58 L CA 0.607 55.517 54.840 0.116 0.000 0.825 58 L CB -0.415 41.678 42.059 0.055 0.000 0.937 58 L HN 0.171 nan 8.230 nan 0.000 0.450 59 A N -0.887 121.986 122.820 0.089 0.000 2.168 59 A HA -0.145 4.048 4.320 -0.211 0.000 0.215 59 A C 1.542 179.174 177.584 0.080 0.000 1.152 59 A CA 1.199 53.272 52.037 0.060 0.000 0.716 59 A CB -0.183 18.841 19.000 0.041 0.000 0.794 59 A HN 0.291 nan 8.150 nan 0.000 0.465 60 D N -1.727 118.732 120.400 0.099 0.000 2.363 60 D HA 0.152 4.666 4.640 -0.211 0.000 0.214 60 D C -0.211 176.148 176.300 0.097 0.000 1.093 60 D CA -0.293 53.752 54.000 0.076 0.000 0.837 60 D CB -0.076 40.754 40.800 0.049 0.000 0.948 60 D HN 0.382 nan 8.370 nan 0.000 0.507 61 F N 3.109 123.062 119.950 0.006 0.000 2.578 61 F HA -0.029 4.375 4.527 -0.204 0.000 0.376 61 F C 0.895 176.695 175.800 0.001 0.000 1.085 61 F CA -0.717 57.287 58.000 0.006 0.000 1.260 61 F CB 0.541 39.546 39.000 0.009 0.000 1.095 61 F HN -0.098 nan 8.300 nan 0.000 0.573 62 E N 5.074 124.893 120.200 -0.635 0.000 2.081 62 E HA 0.382 4.606 4.350 -0.211 0.000 0.270 62 E C -1.244 175.160 176.600 -0.325 0.000 1.180 62 E CA -0.457 55.704 56.400 -0.399 0.000 0.926 62 E CB 0.622 30.101 29.700 -0.367 0.000 1.035 62 E HN 0.366 nan 8.360 nan 0.000 0.418 63 V N 3.784 123.674 119.914 -0.040 0.000 2.789 63 V HA 0.390 4.384 4.120 -0.211 0.000 0.311 63 V C -0.480 175.628 176.094 0.023 0.000 1.073 63 V CA -0.867 61.477 62.300 0.075 0.000 0.921 63 V CB 2.183 34.137 31.823 0.218 0.000 1.009 63 V HN 0.648 nan 8.190 nan 0.000 0.426 64 K N 2.462 122.872 120.400 0.017 0.000 2.385 64 K HA 0.521 4.715 4.320 -0.211 0.000 0.248 64 K C -0.825 175.774 176.600 -0.000 0.000 0.955 64 K CA -0.975 55.310 56.287 -0.004 0.000 0.816 64 K CB 2.397 34.889 32.500 -0.014 0.000 1.250 64 K HN 0.571 nan 8.250 nan 0.000 0.434 65 K N 0.554 120.945 120.400 -0.016 0.000 2.448 65 K HA 0.062 4.255 4.320 -0.211 0.000 0.278 65 K C 0.590 177.188 176.600 -0.003 0.000 1.009 65 K CA 1.397 57.675 56.287 -0.015 0.000 0.995 65 K CB 0.068 32.550 32.500 -0.030 0.000 0.917 65 K HN 0.779 nan 8.250 nan 0.000 0.481 66 G N 3.062 111.865 108.800 0.006 0.000 2.254 66 G HA2 -0.207 3.626 3.960 -0.211 0.000 0.225 66 G HA3 -0.207 3.626 3.960 -0.211 0.000 0.225 66 G C -0.356 174.551 174.900 0.013 0.000 1.003 66 G CA 0.081 45.186 45.100 0.008 0.000 0.622 66 G HN 0.718 nan 8.290 nan 0.000 0.507 67 D N 0.759 121.169 120.400 0.018 0.000 2.399 67 D HA 0.436 4.949 4.640 -0.211 0.000 0.241 67 D C 0.832 177.149 176.300 0.029 0.000 1.133 67 D CA 0.344 54.361 54.000 0.028 0.000 0.890 67 D CB 0.785 41.613 40.800 0.046 0.000 1.201 67 D HN 0.376 nan 8.370 nan 0.000 0.432 68 I N 1.529 122.116 120.570 0.029 0.000 2.330 68 I HA 0.432 4.476 4.170 -0.211 0.000 0.289 68 I C 0.164 176.301 176.117 0.033 0.000 1.001 68 I CA -0.588 60.726 61.300 0.023 0.000 1.193 68 I CB 1.315 39.325 38.000 0.017 0.000 1.345 68 I HN 0.238 nan 8.210 nan 0.000 0.461 69 A N 5.398 128.235 122.820 0.028 0.000 2.356 69 A HA 0.546 4.739 4.320 -0.211 0.000 0.323 69 A C -0.576 177.012 177.584 0.006 0.000 1.119 69 A CA -0.604 51.451 52.037 0.030 0.000 0.790 69 A CB 1.412 20.433 19.000 0.036 0.000 1.273 69 A HN 0.732 nan 8.150 nan 0.000 0.452 70 E N 1.346 121.546 120.200 0.000 0.000 2.081 70 E HA 0.494 4.717 4.350 -0.211 0.000 0.281 70 E C -1.460 175.121 176.600 -0.033 0.000 0.986 70 E CA -0.282 56.113 56.400 -0.009 0.000 0.796 70 E CB 0.802 30.501 29.700 -0.002 0.000 1.085 70 E HN 0.361 nan 8.360 nan 0.000 0.398 71 V N 3.947 123.846 119.914 -0.026 0.000 2.357 71 V HA 0.297 4.291 4.120 -0.211 0.000 0.284 71 V C -0.321 175.768 176.094 -0.007 0.000 1.018 71 V CA -0.684 61.594 62.300 -0.036 0.000 0.841 71 V CB 1.643 33.445 31.823 -0.035 0.000 0.991 71 V HN 0.596 nan 8.190 nan 0.000 0.437 72 S N 3.050 118.746 115.700 -0.006 0.000 2.454 72 S HA 0.942 5.285 4.470 -0.211 0.000 0.306 72 S C 0.369 174.994 174.600 0.042 0.000 1.100 72 S CA -0.131 58.084 58.200 0.025 0.000 1.087 72 S CB 1.802 65.016 63.200 0.023 0.000 1.019 72 S HN 1.214 nan 8.310 nan 0.000 0.480 73 G N 1.045 109.886 108.800 0.067 0.000 2.427 73 G HA2 0.427 4.261 3.960 -0.211 0.000 0.306 73 G HA3 0.427 4.261 3.960 -0.211 0.000 0.306 73 G C -2.412 172.574 174.900 0.144 0.000 1.280 73 G CA -0.647 44.517 45.100 0.107 0.000 0.837 73 G HN 0.485 nan 8.290 nan 0.000 0.482 74 Y N 0.498 120.817 120.300 0.031 0.000 2.341 74 Y HA 0.614 5.060 4.550 -0.174 0.000 0.337 74 Y C 0.009 175.917 175.900 0.013 0.000 1.014 74 Y CA -0.695 57.415 58.100 0.016 0.000 1.111 74 Y CB 1.833 40.304 38.460 0.019 0.000 1.194 74 Y HN 0.342 nan 8.280 nan 0.000 0.462 75 V N 6.057 125.698 119.914 -0.455 0.000 2.465 75 V HA 0.767 4.760 4.120 -0.211 0.000 0.279 75 V C 0.017 175.885 176.094 -0.377 0.000 1.045 75 V CA -0.164 61.944 62.300 -0.319 0.000 0.938 75 V CB 0.320 31.964 31.823 -0.299 0.000 0.986 75 V HN 0.837 nan 8.190 nan 0.000 0.467 76 K N 2.257 122.586 120.400 -0.118 0.000 2.495 76 K HA 0.880 5.073 4.320 -0.211 0.000 0.268 76 K C -0.302 176.295 176.600 -0.005 0.000 1.008 76 K CA -0.180 56.088 56.287 -0.032 0.000 0.882 76 K CB 1.080 33.653 32.500 0.122 0.000 1.443 76 K HN 0.972 nan 8.250 nan 0.000 0.447 77 Q N -0.062 119.744 119.800 0.010 0.000 2.267 77 Q HA 0.653 4.866 4.340 -0.211 0.000 0.255 77 Q C 0.617 176.637 176.000 0.032 0.000 0.923 77 Q CA -0.195 55.615 55.803 0.011 0.000 0.925 77 Q CB 1.113 29.854 28.738 0.005 0.000 1.195 77 Q HN 1.788 nan 8.270 nan 0.000 0.417 82 L N 1.410 122.634 121.223 0.002 0.000 2.360 82 L HA 0.747 4.960 4.340 -0.211 0.000 0.271 82 L C -0.257 176.612 176.870 -0.002 0.000 1.057 82 L CA -0.550 54.281 54.840 -0.015 0.000 0.803 82 L CB 1.696 43.728 42.059 -0.046 0.000 1.207 82 L HN 0.426 nan 8.230 nan 0.000 0.445 83 E N 1.833 122.034 120.200 0.001 0.000 2.413 83 E HA 0.473 4.696 4.350 -0.211 0.000 0.277 83 E C -1.329 175.283 176.600 0.019 0.000 0.958 83 E CA -0.753 55.660 56.400 0.022 0.000 0.779 83 E CB 3.444 33.182 29.700 0.063 0.000 1.278 83 E HN 0.413 nan 8.360 nan 0.000 0.456 84 I N 1.188 121.775 120.570 0.028 0.000 2.389 84 I HA 0.253 4.297 4.170 -0.211 0.000 0.288 84 I C -0.759 175.426 176.117 0.114 0.000 0.999 84 I CA -0.286 61.039 61.300 0.042 0.000 1.129 84 I CB 1.329 39.329 38.000 -0.000 0.000 1.288 84 I HN 0.370 nan 8.210 nan 0.000 0.444 85 S N 6.515 122.336 115.700 0.200 0.000 2.422 85 S HA 0.318 4.661 4.470 -0.211 0.000 0.283 85 S C -0.262 174.481 174.600 0.239 0.000 1.163 85 S CA -0.578 57.815 58.200 0.322 0.000 1.054 85 S CB 0.274 63.697 63.200 0.372 0.000 0.967 85 S HN 0.442 nan 8.310 nan 0.000 0.499 86 V N 6.297 126.330 119.914 0.197 0.000 2.521 86 V HA 0.127 4.120 4.120 -0.211 0.000 0.286 86 V C 0.735 176.906 176.094 0.129 0.000 1.034 86 V CA 0.026 62.392 62.300 0.111 0.000 1.045 86 V CB 0.977 32.814 31.823 0.024 0.000 0.974 86 V HN 0.835 nan 8.190 nan 0.000 0.480 87 D N 2.421 122.869 120.400 0.081 0.000 2.323 87 D HA 0.082 4.595 4.640 -0.211 0.000 0.218 87 D C 0.713 177.023 176.300 0.017 0.000 0.973 87 D CA 0.845 54.883 54.000 0.063 0.000 0.890 87 D CB 0.398 41.233 40.800 0.058 0.000 1.011 87 D HN 0.612 nan 8.370 nan 0.000 0.499 88 N N -0.045 118.644 118.700 -0.018 0.000 2.405 88 N HA 0.365 4.978 4.740 -0.211 0.000 0.274 88 N C -1.855 173.570 175.510 -0.143 0.000 1.170 88 N CA -0.409 52.597 53.050 -0.072 0.000 0.848 88 N CB 2.558 41.021 38.487 -0.039 0.000 1.629 88 N HN -0.045 nan 8.380 nan 0.000 0.481 89 I N 1.125 121.524 120.570 -0.284 0.000 2.722 89 I HA 0.688 4.731 4.170 -0.211 0.000 0.295 89 I C -0.963 174.885 176.117 -0.449 0.000 1.161 89 I CA -0.436 60.623 61.300 -0.402 0.000 1.032 89 I CB 2.017 39.656 38.000 -0.601 0.000 1.244 89 I HN 0.628 nan 8.210 nan 0.000 0.421 90 G N 6.841 115.532 108.800 -0.181 0.000 2.696 90 G HA2 0.594 4.428 3.960 -0.211 0.000 0.295 90 G HA3 0.594 4.428 3.960 -0.211 0.000 0.295 90 G C -1.513 173.459 174.900 0.119 0.000 1.398 90 G CA -0.650 44.475 45.100 0.042 0.000 0.920 90 G HN 0.545 nan 8.290 nan 0.000 0.492 91 I N 2.453 123.148 120.570 0.209 0.000 2.325 91 I HA 0.166 4.210 4.170 -0.211 0.000 0.291 91 I C 0.777 176.942 176.117 0.081 0.000 1.019 91 I CA -0.790 60.598 61.300 0.146 0.000 1.302 91 I CB 1.417 39.504 38.000 0.145 0.000 1.401 91 I HN 0.316 nan 8.210 nan 0.000 0.485 92 I N 3.950 124.553 120.570 0.055 0.000 2.296 92 I HA 0.039 4.082 4.170 -0.211 0.000 0.242 92 I C 0.967 177.102 176.117 0.030 0.000 1.087 92 I CA 1.291 62.612 61.300 0.035 0.000 1.393 92 I CB -0.440 37.575 38.000 0.024 0.000 1.093 92 I HN 0.634 nan 8.210 nan 0.000 0.421 93 E N 1.164 121.381 120.200 0.029 0.000 2.274 93 E HA 0.240 4.464 4.350 -0.211 0.000 0.269 93 E C -0.792 175.822 176.600 0.022 0.000 0.891 93 E CA -0.567 55.846 56.400 0.021 0.000 0.784 93 E CB 1.665 31.374 29.700 0.015 0.000 1.225 93 E HN 0.024 nan 8.360 nan 0.000 0.412 94 K N 1.839 122.250 120.400 0.017 0.000 2.295 94 K HA 0.041 4.234 4.320 -0.211 0.000 0.270 94 K C 1.065 177.671 176.600 0.009 0.000 1.011 94 K CA 0.148 56.443 56.287 0.013 0.000 0.953 94 K CB 1.190 33.693 32.500 0.004 0.000 0.956 94 K HN 0.506 nan 8.250 nan 0.000 0.477 95 S N 2.843 118.547 115.700 0.007 0.000 2.380 95 S HA -0.134 4.209 4.470 -0.211 0.000 0.229 95 S C 1.091 175.692 174.600 0.002 0.000 1.043 95 S CA 1.029 59.232 58.200 0.004 0.000 1.038 95 S CB -0.059 63.142 63.200 0.001 0.000 0.872 95 S HN 0.329 nan 8.310 nan 0.000 0.456 96 L N 0.000 121.222 121.223 -0.001 0.000 2.949 96 L HA 0.000 4.213 4.340 -0.211 0.000 0.249 96 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 96 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 96 L HN 0.000 nan 8.230 nan 0.000 0.502