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 2zv3_1_I DATA FIRST_RESID 1 DATA SEQUENCE MKMVVVIRND LGMGKGKMVA QGGHAIIEAF LDAKRKNPRA VDEWLREGQK DATA SEQUENCE KVVVKVNSEK ELIDIYNKAR SEGLPCSIIR DAGXXQLEPG TLTAVAIGPE DATA SEQUENCE KDEKIDKITG HLKLL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.456 176.300 0.261 0.000 1.140 1 M CA 0.000 55.401 55.300 0.168 0.000 0.988 1 M CB 0.000 32.683 32.600 0.138 0.000 1.302 2 K N 0.217 120.715 120.400 0.164 0.000 2.711 2 K HA 0.721 5.042 4.320 0.001 0.000 0.294 2 K C -2.051 174.507 176.600 -0.070 0.000 1.037 2 K CA -0.944 55.468 56.287 0.208 0.000 0.858 2 K CB 2.513 35.119 32.500 0.177 0.000 1.521 2 K HN 0.859 nan 8.250 nan 0.000 0.386 3 M N 2.423 122.016 119.600 -0.012 0.000 2.311 3 M HA 0.390 4.871 4.480 0.001 0.000 0.325 3 M C -1.751 174.550 176.300 0.001 0.000 1.061 3 M CA -0.879 54.336 55.300 -0.141 0.000 0.957 3 M CB 2.050 34.493 32.600 -0.262 0.000 1.646 3 M HN 0.503 nan 8.290 nan 0.000 0.434 4 V N 5.486 125.386 119.914 -0.023 0.000 2.398 4 V HA 0.409 4.530 4.120 0.001 0.000 0.286 4 V C -0.534 175.564 176.094 0.006 0.000 1.026 4 V CA -0.645 61.657 62.300 0.003 0.000 0.868 4 V CB 1.721 33.538 31.823 -0.010 0.000 0.982 4 V HN 0.691 nan 8.190 nan 0.000 0.443 5 V N 6.249 126.175 119.914 0.020 0.000 2.350 5 V HA 0.384 4.504 4.120 0.001 0.000 0.276 5 V C -0.075 176.026 176.094 0.012 0.000 1.028 5 V CA -0.547 61.766 62.300 0.022 0.000 0.860 5 V CB 1.615 33.457 31.823 0.032 0.000 0.990 5 V HN 0.589 nan 8.190 nan 0.000 0.453 6 V N 6.424 126.345 119.914 0.013 0.000 2.350 6 V HA 0.471 4.592 4.120 0.001 0.000 0.276 6 V C -0.089 176.010 176.094 0.008 0.000 1.028 6 V CA -0.408 61.896 62.300 0.006 0.000 0.860 6 V CB 1.397 33.226 31.823 0.010 0.000 0.990 6 V HN 0.579 nan 8.190 nan 0.000 0.453 7 I N 4.654 125.226 120.570 0.002 0.000 2.404 7 I HA 0.481 4.652 4.170 0.001 0.000 0.293 7 I C 0.503 176.621 176.117 0.001 0.000 0.992 7 I CA -0.687 60.614 61.300 0.001 0.000 1.149 7 I CB 1.877 39.876 38.000 -0.002 0.000 1.315 7 I HN 0.540 nan 8.210 nan 0.000 0.446 8 R N 3.300 123.801 120.500 0.002 0.000 2.442 8 R HA 0.036 4.376 4.340 0.001 0.000 0.291 8 R C 0.542 176.842 176.300 0.001 0.000 1.069 8 R CA 0.070 56.172 56.100 0.003 0.000 1.022 8 R CB 0.458 30.760 30.300 0.003 0.000 0.976 8 R HN 0.459 nan 8.270 nan 0.000 0.443 9 N N 1.264 119.965 118.700 0.002 0.000 2.230 9 N HA -0.051 4.690 4.740 0.001 0.000 0.202 9 N C -0.306 175.205 175.510 0.002 0.000 1.119 9 N CA 0.098 53.148 53.050 0.001 0.000 0.851 9 N CB 0.538 39.026 38.487 0.001 0.000 0.990 9 N HN 0.564 nan 8.380 nan 0.000 0.497 10 D N -0.653 119.749 120.400 0.003 0.000 2.424 10 D HA 0.030 4.671 4.640 0.001 0.000 0.220 10 D C 0.738 177.040 176.300 0.003 0.000 1.150 10 D CA -0.053 53.949 54.000 0.004 0.000 0.831 10 D CB -0.060 40.743 40.800 0.005 0.000 0.981 10 D HN 0.281 nan 8.370 nan 0.000 0.500 11 L N -0.279 120.945 121.223 0.002 0.000 2.766 11 L HA 0.308 4.649 4.340 0.001 0.000 0.242 11 L C 1.409 178.280 176.870 0.001 0.000 1.136 11 L CA 0.266 55.107 54.840 0.001 0.000 0.933 11 L CB 0.413 42.472 42.059 0.001 0.000 1.241 11 L HN 0.218 nan 8.230 nan 0.000 0.522 12 G N 0.964 109.764 108.800 0.000 0.000 2.179 12 G HA2 -0.317 3.644 3.960 0.001 0.000 0.257 12 G HA3 -0.317 3.644 3.960 0.001 0.000 0.257 12 G C 0.342 175.241 174.900 -0.002 0.000 1.010 12 G CA 0.057 45.157 45.100 -0.000 0.000 0.736 12 G HN 0.269 nan 8.290 nan 0.000 0.513 13 M N 0.903 120.501 119.600 -0.002 0.000 2.238 13 M HA 0.389 4.870 4.480 0.001 0.000 0.350 13 M C 1.452 177.748 176.300 -0.006 0.000 1.321 13 M CA 0.729 56.026 55.300 -0.005 0.000 1.097 13 M CB 0.506 33.102 32.600 -0.006 0.000 1.713 13 M HN 0.265 nan 8.290 nan 0.000 0.455 14 G N 2.310 111.105 108.800 -0.007 0.000 2.588 14 G HA2 0.178 4.139 3.960 0.001 0.000 0.278 14 G HA3 0.178 4.139 3.960 0.001 0.000 0.278 14 G C 0.501 175.394 174.900 -0.012 0.000 1.307 14 G CA -0.537 44.558 45.100 -0.008 0.000 1.016 14 G HN 0.799 nan 8.290 nan 0.000 0.503 15 K N -0.348 120.045 120.400 -0.012 0.000 2.057 15 K HA -0.090 4.230 4.320 0.001 0.000 0.207 15 K C 2.670 179.258 176.600 -0.021 0.000 1.049 15 K CA 1.329 57.607 56.287 -0.015 0.000 0.931 15 K CB -0.353 32.139 32.500 -0.013 0.000 0.714 15 K HN 0.481 nan 8.250 nan 0.000 0.440 16 G N 1.812 110.600 108.800 -0.020 0.000 2.418 16 G HA2 -0.309 3.652 3.960 0.001 0.000 0.217 16 G HA3 -0.309 3.652 3.960 0.001 0.000 0.217 16 G C 1.550 176.428 174.900 -0.037 0.000 1.158 16 G CA 1.063 46.147 45.100 -0.027 0.000 0.771 16 G HN 0.147 nan 8.290 nan 0.000 0.545 17 K N 0.381 120.763 120.400 -0.030 0.000 2.026 17 K HA 0.062 4.383 4.320 0.001 0.000 0.208 17 K C 2.568 179.140 176.600 -0.046 0.000 1.048 17 K CA 1.273 57.540 56.287 -0.033 0.000 0.929 17 K CB -0.414 32.076 32.500 -0.017 0.000 0.713 17 K HN 0.338 nan 8.250 nan 0.000 0.439 18 M N -0.369 119.210 119.600 -0.035 0.000 2.159 18 M HA -0.151 4.330 4.480 0.001 0.000 0.263 18 M C 1.993 178.262 176.300 -0.052 0.000 1.063 18 M CA 1.199 56.478 55.300 -0.035 0.000 1.110 18 M CB -0.181 32.406 32.600 -0.022 0.000 1.374 18 M HN -0.047 nan 8.290 nan 0.000 0.411 19 V N 0.446 120.326 119.914 -0.056 0.000 2.307 19 V HA -0.236 3.885 4.120 0.001 0.000 0.245 19 V C 2.663 178.687 176.094 -0.117 0.000 1.045 19 V CA 2.039 64.300 62.300 -0.065 0.000 1.024 19 V CB -1.140 30.651 31.823 -0.052 0.000 0.651 19 V HN 0.504 nan 8.190 nan 0.000 0.449 20 A N -0.747 121.978 122.820 -0.158 0.000 1.877 20 A HA -0.218 4.103 4.320 0.001 0.000 0.216 20 A C 2.189 179.458 177.584 -0.526 0.000 1.186 20 A CA 1.535 53.381 52.037 -0.318 0.000 0.620 20 A CB -0.446 18.405 19.000 -0.249 0.000 0.822 20 A HN 0.528 nan 8.150 nan 0.000 0.443 21 Q N -0.526 119.109 119.800 -0.274 0.000 2.079 21 Q HA -0.105 4.235 4.340 0.001 0.000 0.200 21 Q C 2.232 178.186 176.000 -0.076 0.000 0.974 21 Q CA 1.594 57.312 55.803 -0.143 0.000 0.840 21 Q CB -1.024 27.699 28.738 -0.025 0.000 0.898 21 Q HN 0.644 nan 8.270 nan 0.000 0.430 22 G N 0.565 109.323 108.800 -0.070 0.000 2.422 22 G HA2 -0.182 3.778 3.960 0.001 0.000 0.218 22 G HA3 -0.182 3.778 3.960 0.001 0.000 0.218 22 G C 1.511 176.399 174.900 -0.019 0.000 1.146 22 G CA 0.920 46.006 45.100 -0.023 0.000 0.769 22 G HN 0.483 nan 8.290 nan 0.000 0.547 23 G N 0.078 108.829 108.800 -0.082 0.000 2.418 23 G HA2 -0.225 3.736 3.960 0.001 0.000 0.217 23 G HA3 -0.225 3.736 3.960 0.001 0.000 0.217 23 G C 1.629 176.547 174.900 0.030 0.000 1.158 23 G CA 1.195 46.262 45.100 -0.056 0.000 0.771 23 G HN 0.448 nan 8.290 nan 0.000 0.545 24 H N 1.057 120.136 119.070 0.014 0.000 2.290 24 H HA 0.001 4.557 4.556 0.001 0.000 0.298 24 H C 2.953 178.295 175.328 0.024 0.000 1.087 24 H CA 1.266 57.323 56.048 0.016 0.000 1.291 24 H CB -0.925 28.841 29.762 0.005 0.000 1.369 24 H HN 0.366 nan 8.280 nan 0.000 0.492 25 A N 1.102 124.013 122.820 0.152 0.000 1.883 25 A HA -0.146 4.175 4.320 0.001 0.000 0.217 25 A C 2.752 180.391 177.584 0.091 0.000 1.186 25 A CA 1.613 53.707 52.037 0.095 0.000 0.624 25 A CB -0.967 18.072 19.000 0.064 0.000 0.822 25 A HN 0.323 nan 8.150 nan 0.000 0.444 26 I N -0.146 120.475 120.570 0.085 0.000 2.151 26 I HA -0.291 3.880 4.170 0.001 0.000 0.243 26 I C 2.360 178.557 176.117 0.133 0.000 1.080 26 I CA 1.281 62.638 61.300 0.095 0.000 1.339 26 I CB -0.281 37.772 38.000 0.089 0.000 1.039 26 I HN 0.314 nan 8.210 nan 0.000 0.409 27 I N 0.319 120.965 120.570 0.126 0.000 2.163 27 I HA -0.234 3.937 4.170 0.001 0.000 0.240 27 I C 2.615 178.852 176.117 0.199 0.000 1.081 27 I CA 1.549 62.943 61.300 0.158 0.000 1.353 27 I CB -1.027 37.046 38.000 0.121 0.000 1.054 27 I HN 0.304 nan 8.210 nan 0.000 0.407 28 E N 0.967 121.249 120.200 0.137 0.000 2.085 28 E HA -0.191 4.160 4.350 0.001 0.000 0.194 28 E C 2.258 178.919 176.600 0.101 0.000 0.994 28 E CA 1.472 57.935 56.400 0.105 0.000 0.801 28 E CB -0.223 29.519 29.700 0.071 0.000 0.743 28 E HN 0.468 nan 8.360 nan 0.000 0.453 29 A N 0.608 123.488 122.820 0.100 0.000 1.972 29 A HA -0.162 4.159 4.320 0.001 0.000 0.219 29 A C 2.042 179.657 177.584 0.052 0.000 1.169 29 A CA 1.081 53.152 52.037 0.056 0.000 0.635 29 A CB -0.683 18.334 19.000 0.028 0.000 0.810 29 A HN 0.266 nan 8.150 nan 0.000 0.446 30 F N 0.601 120.530 119.950 -0.035 0.000 2.084 30 F HA -0.083 4.444 4.527 0.001 0.000 0.296 30 F C 1.833 177.634 175.800 0.001 0.000 1.111 30 F CA 1.686 59.672 58.000 -0.023 0.000 1.224 30 F CB -0.315 38.721 39.000 0.060 0.000 0.991 30 F HN 0.118 nan 8.300 nan 0.000 0.471 31 L N -0.028 121.257 121.223 0.103 0.000 2.353 31 L HA -0.183 4.158 4.340 0.001 0.000 0.220 31 L C 1.790 178.617 176.870 -0.072 0.000 1.133 31 L CA 1.478 56.312 54.840 -0.011 0.000 0.798 31 L CB -0.705 41.408 42.059 0.091 0.000 0.922 31 L HN 0.217 nan 8.230 nan 0.000 0.445 32 D N -0.131 120.237 120.400 -0.053 0.000 2.162 32 D HA -0.062 4.578 4.640 0.001 0.000 0.205 32 D C 2.204 178.440 176.300 -0.105 0.000 0.964 32 D CA 1.048 55.016 54.000 -0.054 0.000 0.847 32 D CB 0.213 41.003 40.800 -0.017 0.000 0.988 32 D HN 0.178 nan 8.370 nan 0.000 0.480 33 A N 0.326 123.051 122.820 -0.158 0.000 2.014 33 A HA -0.112 4.209 4.320 0.001 0.000 0.218 33 A C 2.056 179.508 177.584 -0.220 0.000 1.163 33 A CA 1.224 53.148 52.037 -0.187 0.000 0.652 33 A CB -0.475 18.386 19.000 -0.231 0.000 0.808 33 A HN 0.170 nan 8.150 nan 0.000 0.449 34 K N 0.385 120.599 120.400 -0.310 0.000 2.062 34 K HA -0.172 4.149 4.320 0.001 0.000 0.205 34 K C 2.321 178.827 176.600 -0.156 0.000 1.051 34 K CA 1.347 57.457 56.287 -0.296 0.000 0.941 34 K CB -0.202 32.047 32.500 -0.418 0.000 0.719 34 K HN 0.614 nan 8.250 nan 0.000 0.440 35 R N 0.506 120.935 120.500 -0.120 0.000 2.092 35 R HA -0.082 4.259 4.340 0.001 0.000 0.231 35 R C 1.777 178.038 176.300 -0.064 0.000 1.119 35 R CA 1.284 57.341 56.100 -0.072 0.000 0.970 35 R CB -0.219 30.051 30.300 -0.051 0.000 0.864 35 R HN 0.052 nan 8.270 nan 0.000 0.440 36 K N -0.029 120.327 120.400 -0.074 0.000 2.062 36 K HA -0.008 4.313 4.320 0.001 0.000 0.205 36 K C 0.413 176.978 176.600 -0.058 0.000 1.051 36 K CA 0.913 57.163 56.287 -0.061 0.000 0.941 36 K CB 0.061 32.522 32.500 -0.066 0.000 0.719 36 K HN 0.106 nan 8.250 nan 0.000 0.440 37 N N -0.653 118.003 118.700 -0.072 0.000 2.976 37 N HA 0.127 4.867 4.740 0.001 0.000 0.220 37 N C -2.662 172.809 175.510 -0.066 0.000 1.428 37 N CA -1.201 51.815 53.050 -0.057 0.000 0.748 37 N CB 1.179 39.638 38.487 -0.047 0.000 1.484 37 N HN -0.257 nan 8.380 nan 0.000 0.578 38 P HA -0.175 nan 4.420 nan 0.000 0.217 38 P C 1.286 178.568 177.300 -0.029 0.000 1.158 38 P CA 1.321 64.382 63.100 -0.064 0.000 0.887 38 P CB 0.428 32.104 31.700 -0.040 0.000 0.792 39 R N -0.639 119.854 120.500 -0.011 0.000 2.096 39 R HA -0.029 4.312 4.340 0.001 0.000 0.235 39 R C 2.227 178.542 176.300 0.025 0.000 1.127 39 R CA 1.688 57.795 56.100 0.011 0.000 0.968 39 R CB -1.835 28.470 30.300 0.008 0.000 0.861 39 R HN 0.201 nan 8.270 nan 0.000 0.440 40 A N 0.629 123.453 122.820 0.008 0.000 1.972 40 A HA -0.076 4.244 4.320 0.001 0.000 0.219 40 A C 2.478 180.099 177.584 0.062 0.000 1.169 40 A CA 1.300 53.349 52.037 0.021 0.000 0.635 40 A CB -0.406 18.586 19.000 -0.015 0.000 0.810 40 A HN 0.101 nan 8.150 nan 0.000 0.446 41 V N 0.534 120.467 119.914 0.032 0.000 2.379 41 V HA -0.198 3.923 4.120 0.001 0.000 0.245 41 V C 2.063 178.307 176.094 0.250 0.000 1.044 41 V CA 2.129 64.493 62.300 0.106 0.000 1.036 41 V CB -0.668 31.087 31.823 -0.113 0.000 0.664 41 V HN 0.516 nan 8.190 nan 0.000 0.453 42 D N -0.347 120.143 120.400 0.151 0.000 2.144 42 D HA -0.199 4.442 4.640 0.001 0.000 0.199 42 D C 2.105 178.492 176.300 0.145 0.000 0.984 42 D CA 1.287 55.375 54.000 0.147 0.000 0.834 42 D CB -0.097 40.756 40.800 0.088 0.000 0.955 42 D HN 0.564 nan 8.370 nan 0.000 0.465 43 E N -0.176 120.108 120.200 0.140 0.000 2.058 43 E HA -0.201 4.149 4.350 0.001 0.000 0.194 43 E C 2.029 178.741 176.600 0.187 0.000 0.997 43 E CA 0.977 57.455 56.400 0.130 0.000 0.801 43 E CB -0.155 29.613 29.700 0.114 0.000 0.746 43 E HN 0.286 nan 8.360 nan 0.000 0.450 44 W N 1.464 122.792 121.300 0.048 0.000 2.333 44 W HA -0.203 4.457 4.660 0.000 0.000 0.316 44 W C 1.957 178.515 176.519 0.065 0.000 1.215 44 W CA 1.679 59.059 57.345 0.059 0.000 1.278 44 W CB -0.636 28.875 29.460 0.084 0.000 1.154 44 W HN 0.063 nan 8.180 nan 0.000 0.486 45 L N 0.280 121.533 121.223 0.050 0.000 2.012 45 L HA -0.260 4.080 4.340 0.001 0.000 0.210 45 L C 2.787 179.567 176.870 -0.149 0.000 1.073 45 L CA 2.056 56.794 54.840 -0.170 0.000 0.748 45 L CB -1.103 40.969 42.059 0.023 0.000 0.891 45 L HN 0.012 nan 8.230 nan 0.000 0.431 46 R N 0.739 121.216 120.500 -0.039 0.000 2.091 46 R HA -0.194 4.147 4.340 0.001 0.000 0.238 46 R C 1.800 178.066 176.300 -0.057 0.000 1.136 46 R CA 1.668 57.749 56.100 -0.032 0.000 0.959 46 R CB -0.072 30.234 30.300 0.010 0.000 0.856 46 R HN 0.394 nan 8.270 nan 0.000 0.437 47 E N -1.333 118.833 120.200 -0.055 0.000 2.511 47 E HA 0.055 4.406 4.350 0.001 0.000 0.196 47 E C 0.612 177.142 176.600 -0.117 0.000 1.066 47 E CA 0.459 56.828 56.400 -0.050 0.000 0.871 47 E CB 0.504 30.216 29.700 0.020 0.000 0.863 47 E HN 0.678 nan 8.360 nan 0.000 0.520 48 G N 1.910 110.584 108.800 -0.211 0.000 2.163 48 G HA2 -0.373 3.587 3.960 0.001 0.000 0.213 48 G HA3 -0.373 3.587 3.960 0.001 0.000 0.213 48 G C 0.219 174.865 174.900 -0.423 0.000 0.991 48 G CA -0.058 44.896 45.100 -0.242 0.000 0.653 48 G HN 0.411 nan 8.290 nan 0.000 0.518 49 Q N -0.594 118.709 119.800 -0.828 0.000 2.406 49 Q HA -0.283 4.058 4.340 0.001 0.000 0.339 49 Q C 0.271 175.957 176.000 -0.523 0.000 1.337 49 Q CA 1.681 56.425 55.803 -1.765 0.000 0.985 49 Q CB -1.540 26.021 28.738 -1.961 0.000 1.216 49 Q HN 0.819 nan 8.270 nan 0.000 0.415 50 K N 1.442 121.826 120.400 -0.027 0.000 2.485 50 K HA 0.087 4.407 4.320 0.001 0.000 0.277 50 K C -0.663 176.159 176.600 0.370 0.000 0.990 50 K CA 0.399 56.788 56.287 0.170 0.000 0.994 50 K CB 0.550 33.144 32.500 0.156 0.000 0.906 50 K HN 0.386 nan 8.250 nan 0.000 0.488 51 K N 2.710 123.242 120.400 0.220 0.000 2.443 51 K HA 0.351 4.671 4.320 0.001 0.000 0.252 51 K C -1.455 175.210 176.600 0.109 0.000 0.933 51 K CA -0.939 55.470 56.287 0.203 0.000 0.792 51 K CB 2.396 35.014 32.500 0.196 0.000 1.185 51 K HN 0.222 nan 8.250 nan 0.000 0.425 52 V N 2.793 122.757 119.914 0.083 0.000 2.495 52 V HA 0.340 4.461 4.120 0.001 0.000 0.298 52 V C -0.482 175.632 176.094 0.033 0.000 1.031 52 V CA -0.968 61.360 62.300 0.048 0.000 0.871 52 V CB 1.821 33.665 31.823 0.036 0.000 0.988 52 V HN 0.469 nan 8.190 nan 0.000 0.432 53 V N 5.971 125.899 119.914 0.022 0.000 2.347 53 V HA 0.530 4.650 4.120 0.001 0.000 0.280 53 V C 0.123 176.218 176.094 0.001 0.000 1.021 53 V CA -0.409 61.899 62.300 0.013 0.000 0.847 53 V CB 1.354 33.184 31.823 0.013 0.000 0.990 53 V HN 0.749 nan 8.190 nan 0.000 0.444 54 V N 2.783 122.693 119.914 -0.007 0.000 3.177 54 V HA 0.837 4.957 4.120 0.001 0.000 0.319 54 V C -0.469 175.614 176.094 -0.017 0.000 1.125 54 V CA -1.022 61.266 62.300 -0.020 0.000 1.029 54 V CB 1.998 33.795 31.823 -0.044 0.000 1.119 54 V HN 0.929 nan 8.190 nan 0.000 0.452 55 K N 0.705 121.092 120.400 -0.022 0.000 2.435 55 K HA 0.874 5.194 4.320 0.001 0.000 0.251 55 K C -1.160 175.431 176.600 -0.014 0.000 0.954 55 K CA -0.758 55.522 56.287 -0.013 0.000 0.820 55 K CB 2.353 34.849 32.500 -0.007 0.000 1.292 55 K HN 1.058 nan 8.250 nan 0.000 0.436 56 V N -1.055 118.857 119.914 -0.003 0.000 2.960 56 V HA 0.426 4.547 4.120 0.001 0.000 0.315 56 V C -0.172 175.928 176.094 0.010 0.000 1.087 56 V CA -1.021 61.283 62.300 0.006 0.000 0.982 56 V CB 1.785 33.616 31.823 0.013 0.000 1.039 56 V HN 0.916 nan 8.190 nan 0.000 0.437 57 N N 1.165 119.875 118.700 0.016 0.000 2.299 57 N HA 0.147 4.887 4.740 0.001 0.000 0.187 57 N C 0.409 175.928 175.510 0.014 0.000 1.099 57 N CA 0.794 53.853 53.050 0.014 0.000 0.867 57 N CB 0.698 39.195 38.487 0.017 0.000 0.974 57 N HN 0.974 nan 8.380 nan 0.000 0.477 58 S N -1.438 114.272 115.700 0.017 0.000 2.615 58 S HA 0.251 4.722 4.470 0.001 0.000 0.269 58 S C 0.596 175.205 174.600 0.016 0.000 1.161 58 S CA -0.825 57.384 58.200 0.015 0.000 0.817 58 S CB 2.444 65.654 63.200 0.016 0.000 1.131 58 S HN 0.007 nan 8.310 nan 0.000 0.467 59 E N 1.099 121.306 120.200 0.012 0.000 2.085 59 E HA -0.225 4.126 4.350 0.001 0.000 0.194 59 E C 1.779 178.389 176.600 0.018 0.000 0.994 59 E CA 1.573 57.979 56.400 0.010 0.000 0.801 59 E CB -0.190 29.513 29.700 0.005 0.000 0.743 59 E HN 0.666 nan 8.360 nan 0.000 0.453 60 K N 0.601 121.014 120.400 0.021 0.000 2.097 60 K HA -0.218 4.103 4.320 0.001 0.000 0.206 60 K C 2.120 178.744 176.600 0.039 0.000 1.049 60 K CA 1.679 57.984 56.287 0.029 0.000 0.933 60 K CB -0.040 32.475 32.500 0.025 0.000 0.717 60 K HN 0.124 nan 8.250 nan 0.000 0.442 61 E N 0.273 120.496 120.200 0.039 0.000 2.047 61 E HA -0.197 4.154 4.350 0.001 0.000 0.191 61 E C 2.048 178.681 176.600 0.055 0.000 0.987 61 E CA 1.020 57.450 56.400 0.051 0.000 0.799 61 E CB -0.061 29.667 29.700 0.048 0.000 0.752 61 E HN 0.249 nan 8.360 nan 0.000 0.449 62 L N 1.158 122.407 121.223 0.043 0.000 1.989 62 L HA -0.234 4.107 4.340 0.001 0.000 0.211 62 L C 2.199 179.115 176.870 0.075 0.000 1.071 62 L CA 1.561 56.428 54.840 0.046 0.000 0.749 62 L CB -0.467 41.605 42.059 0.022 0.000 0.890 62 L HN 0.230 nan 8.230 nan 0.000 0.431 63 I N -0.040 120.568 120.570 0.064 0.000 2.194 63 I HA -0.319 3.851 4.170 0.001 0.000 0.246 63 I C 2.174 178.376 176.117 0.141 0.000 1.093 63 I CA 1.605 62.964 61.300 0.097 0.000 1.355 63 I CB -1.288 36.749 38.000 0.061 0.000 1.046 63 I HN 0.387 nan 8.210 nan 0.000 0.413 64 D N 0.550 121.007 120.400 0.095 0.000 2.117 64 D HA -0.145 4.495 4.640 0.001 0.000 0.197 64 D C 2.257 178.607 176.300 0.084 0.000 0.987 64 D CA 0.868 54.917 54.000 0.081 0.000 0.829 64 D CB -0.070 40.768 40.800 0.063 0.000 0.961 64 D HN 0.169 nan 8.370 nan 0.000 0.460 65 I N 0.371 120.998 120.570 0.095 0.000 2.179 65 I HA -0.269 3.901 4.170 0.001 0.000 0.242 65 I C 2.329 178.497 176.117 0.084 0.000 1.088 65 I CA 1.051 62.400 61.300 0.082 0.000 1.357 65 I CB -1.169 36.873 38.000 0.070 0.000 1.051 65 I HN 0.092 nan 8.210 nan 0.000 0.409 66 Y N 2.080 122.384 120.300 0.007 0.000 2.114 66 Y HA -0.267 4.284 4.550 0.002 0.000 0.284 66 Y C 2.537 178.437 175.900 0.001 0.000 1.143 66 Y CA 2.288 60.389 58.100 0.001 0.000 1.135 66 Y CB -0.657 37.804 38.460 0.002 0.000 0.980 66 Y HN 0.244 nan 8.280 nan 0.000 0.499 67 N N 0.355 119.047 118.700 -0.015 0.000 2.149 67 N HA -0.278 4.462 4.740 0.001 0.000 0.188 67 N C 2.088 177.509 175.510 -0.147 0.000 1.019 67 N CA 1.495 54.480 53.050 -0.109 0.000 0.857 67 N CB -0.271 38.245 38.487 0.048 0.000 0.997 67 N HN 0.482 nan 8.380 nan 0.000 0.426 68 K N 0.686 121.038 120.400 -0.080 0.000 2.001 68 K HA -0.092 4.229 4.320 0.001 0.000 0.208 68 K C 2.082 178.619 176.600 -0.105 0.000 1.048 68 K CA 1.244 57.493 56.287 -0.064 0.000 0.932 68 K CB -0.252 32.239 32.500 -0.015 0.000 0.715 68 K HN 0.172 nan 8.250 nan 0.000 0.437 69 A N 1.968 124.710 122.820 -0.131 0.000 1.892 69 A HA -0.203 4.117 4.320 0.001 0.000 0.218 69 A C 2.137 179.606 177.584 -0.191 0.000 1.188 69 A CA 1.564 53.515 52.037 -0.143 0.000 0.631 69 A CB -0.608 18.307 19.000 -0.141 0.000 0.822 69 A HN 0.284 nan 8.150 nan 0.000 0.447 70 R N -0.217 120.094 120.500 -0.315 0.000 2.127 70 R HA -0.102 4.238 4.340 0.001 0.000 0.238 70 R C 2.610 178.813 176.300 -0.162 0.000 1.134 70 R CA 1.398 57.327 56.100 -0.285 0.000 0.975 70 R CB -1.242 28.817 30.300 -0.402 0.000 0.865 70 R HN 0.642 nan 8.270 nan 0.000 0.447 71 S N 1.043 116.661 115.700 -0.136 0.000 2.353 71 S HA -0.136 4.334 4.470 0.001 0.000 0.222 71 S C 1.431 175.989 174.600 -0.070 0.000 1.035 71 S CA 1.123 59.273 58.200 -0.084 0.000 1.025 71 S CB 0.015 63.176 63.200 -0.065 0.000 0.902 71 S HN 0.237 nan 8.310 nan 0.000 0.440 72 E N 0.489 120.646 120.200 -0.071 0.000 2.515 72 E HA 0.071 4.422 4.350 0.001 0.000 0.201 72 E C 1.338 177.902 176.600 -0.061 0.000 1.071 72 E CA 0.624 56.990 56.400 -0.056 0.000 0.880 72 E CB -0.794 28.876 29.700 -0.050 0.000 0.828 72 E HN 0.729 nan 8.360 nan 0.000 0.540 73 G N 1.575 110.330 108.800 -0.075 0.000 2.249 73 G HA2 -0.295 3.666 3.960 0.001 0.000 0.273 73 G HA3 -0.295 3.666 3.960 0.001 0.000 0.273 73 G C 0.224 175.081 174.900 -0.072 0.000 1.036 73 G CA 0.417 45.474 45.100 -0.071 0.000 0.824 73 G HN 0.211 nan 8.290 nan 0.000 0.504 74 L N -0.426 120.747 121.223 -0.083 0.000 2.399 74 L HA 0.480 4.821 4.340 0.001 0.000 0.265 74 L C -1.812 175.006 176.870 -0.086 0.000 1.089 74 L CA -2.459 52.333 54.840 -0.080 0.000 0.802 74 L CB 0.888 42.901 42.059 -0.077 0.000 1.180 74 L HN -0.130 nan 8.230 nan 0.000 0.454 75 P HA 0.129 nan 4.420 nan 0.000 0.271 75 P C -0.937 176.325 177.300 -0.062 0.000 1.216 75 P CA -0.316 62.736 63.100 -0.081 0.000 0.771 75 P CB 0.599 32.232 31.700 -0.111 0.000 0.864 76 C N 0.077 119.366 119.300 -0.019 0.000 3.249 76 C HA 0.883 5.344 4.460 0.001 0.000 0.350 76 C C -0.975 174.101 174.990 0.143 0.000 1.431 76 C CA -0.588 58.455 59.018 0.041 0.000 1.209 76 C CB 1.254 29.001 27.740 0.011 0.000 1.546 76 C HN 0.679 nan 8.230 nan 0.000 0.450 77 S N 0.146 115.981 115.700 0.224 0.000 2.588 77 S HA 0.835 5.306 4.470 0.001 0.000 0.269 77 S C -1.456 173.209 174.600 0.109 0.000 1.157 77 S CA -0.484 57.835 58.200 0.200 0.000 0.824 77 S CB 1.514 64.771 63.200 0.094 0.000 1.126 77 S HN 2.087 nan 8.310 nan 0.000 0.464 78 I N 1.171 121.649 120.570 -0.154 0.000 2.656 78 I HA 0.601 4.772 4.170 0.001 0.000 0.292 78 I C -1.852 174.157 176.117 -0.180 0.000 1.144 78 I CA -1.175 59.942 61.300 -0.305 0.000 1.038 78 I CB 1.433 38.934 38.000 -0.832 0.000 1.244 78 I HN 0.718 nan 8.210 nan 0.000 0.420 79 I N 6.528 127.040 120.570 -0.097 0.000 2.460 79 I HA 0.486 4.657 4.170 0.001 0.000 0.298 79 I C -0.169 175.917 176.117 -0.051 0.000 0.989 79 I CA -0.567 60.707 61.300 -0.045 0.000 1.173 79 I CB 1.582 39.605 38.000 0.038 0.000 1.338 79 I HN 0.624 nan 8.210 nan 0.000 0.456 80 R N 3.260 123.732 120.500 -0.048 0.000 2.388 80 R HA 0.342 4.683 4.340 0.001 0.000 0.314 80 R C -1.193 175.094 176.300 -0.021 0.000 0.959 80 R CA -0.545 55.531 56.100 -0.040 0.000 0.851 80 R CB 1.097 31.365 30.300 -0.053 0.000 1.168 80 R HN 0.612 nan 8.270 nan 0.000 0.472 81 D N 3.200 123.601 120.400 0.002 0.000 2.249 81 D HA 0.325 4.965 4.640 0.001 0.000 0.246 81 D C -0.345 175.957 176.300 0.003 0.000 1.114 81 D CA -0.116 53.895 54.000 0.018 0.000 0.854 81 D CB 1.530 42.356 40.800 0.044 0.000 1.132 81 D HN 0.631 nan 8.370 nan 0.000 0.461 82 A N 2.961 125.780 122.820 -0.002 0.000 2.425 82 A HA 0.552 4.873 4.320 0.001 0.000 0.242 82 A C 0.962 178.547 177.584 0.002 0.000 1.077 82 A CA 0.085 52.119 52.037 -0.005 0.000 0.781 82 A CB 0.288 19.282 19.000 -0.009 0.000 1.020 82 A HN 0.640 nan 8.150 nan 0.000 0.494 87 L N 1.819 123.042 121.223 0.000 0.000 3.829 87 L HA -0.244 4.097 4.340 0.001 0.000 0.440 87 L C 0.359 177.229 176.870 -0.001 0.000 1.192 87 L CA 1.512 56.352 54.840 -0.000 0.000 0.848 87 L CB -0.923 41.135 42.059 -0.001 0.000 1.744 87 L HN 0.503 nan 8.230 nan 0.000 0.920 88 E N 2.201 122.401 120.200 -0.000 0.000 2.277 88 E HA 0.452 4.803 4.350 0.001 0.000 0.274 88 E C -1.866 174.733 176.600 -0.001 0.000 1.022 88 E CA -1.708 54.692 56.400 -0.000 0.000 0.853 88 E CB 1.227 30.928 29.700 0.001 0.000 1.086 88 E HN 0.097 nan 8.360 nan 0.000 0.397 89 P HA 0.174 nan 4.420 nan 0.000 0.277 89 P C -0.051 177.246 177.300 -0.004 0.000 1.240 89 P CA -0.424 62.674 63.100 -0.003 0.000 0.798 89 P CB 0.920 32.618 31.700 -0.003 0.000 0.979 90 G N 0.894 109.690 108.800 -0.006 0.000 2.716 90 G HA2 0.416 4.377 3.960 0.001 0.000 0.251 90 G HA3 0.416 4.377 3.960 0.001 0.000 0.251 90 G C -0.649 174.246 174.900 -0.007 0.000 1.224 90 G CA -0.011 45.084 45.100 -0.007 0.000 0.891 90 G HN 0.564 nan 8.290 nan 0.000 0.561 91 T N -0.022 114.528 114.554 -0.007 0.000 2.933 91 T HA 0.391 4.742 4.350 0.001 0.000 0.305 91 T C -0.239 174.453 174.700 -0.013 0.000 1.092 91 T CA -0.503 61.592 62.100 -0.008 0.000 1.008 91 T CB 1.563 70.430 68.868 -0.002 0.000 1.102 91 T HN 0.361 nan 8.240 nan 0.000 0.469 92 L N 3.033 124.244 121.223 -0.020 0.000 2.278 92 L HA 0.347 4.688 4.340 0.001 0.000 0.287 92 L C 1.627 178.486 176.870 -0.018 0.000 1.072 92 L CA -0.268 54.553 54.840 -0.032 0.000 0.819 92 L CB 0.827 42.859 42.059 -0.045 0.000 1.176 92 L HN 0.998 nan 8.230 nan 0.000 0.435 93 T N -0.822 113.726 114.554 -0.011 0.000 2.999 93 T HA 0.457 4.808 4.350 0.001 0.000 0.247 93 T C 0.464 175.165 174.700 0.001 0.000 1.012 93 T CA 0.326 62.426 62.100 0.000 0.000 1.048 93 T CB 0.677 69.553 68.868 0.013 0.000 1.020 93 T HN 0.541 nan 8.240 nan 0.000 0.478 94 A N 0.111 122.931 122.820 0.000 0.000 2.609 94 A HA 0.779 5.100 4.320 0.001 0.000 0.291 94 A C -1.670 175.917 177.584 0.005 0.000 1.096 94 A CA -0.691 51.350 52.037 0.007 0.000 0.684 94 A CB 1.895 20.904 19.000 0.015 0.000 1.282 94 A HN 0.307 nan 8.150 nan 0.000 0.412 95 V N -0.265 119.662 119.914 0.023 0.000 2.971 95 V HA 0.832 4.953 4.120 0.001 0.000 0.309 95 V C -0.181 175.945 176.094 0.053 0.000 1.130 95 V CA 0.056 62.385 62.300 0.049 0.000 0.964 95 V CB 1.986 33.858 31.823 0.082 0.000 1.029 95 V HN 1.817 nan 8.190 nan 0.000 0.427 96 A N 4.866 127.726 122.820 0.067 0.000 2.393 96 A HA 0.949 5.269 4.320 0.001 0.000 0.306 96 A C -1.270 176.332 177.584 0.030 0.000 1.050 96 A CA -0.472 51.589 52.037 0.040 0.000 0.724 96 A CB 1.316 20.339 19.000 0.038 0.000 1.248 96 A HN 0.709 nan 8.150 nan 0.000 0.424 97 I N 1.880 122.444 120.570 -0.009 0.000 2.466 97 I HA 0.672 4.843 4.170 0.001 0.000 0.289 97 I C 0.639 176.698 176.117 -0.098 0.000 1.026 97 I CA 0.168 61.445 61.300 -0.038 0.000 1.078 97 I CB 1.973 39.956 38.000 -0.028 0.000 1.249 97 I HN 1.278 nan 8.210 nan 0.000 0.429 98 G N 6.997 115.715 108.800 -0.136 0.000 2.447 98 G HA2 -0.079 3.882 3.960 0.001 0.000 0.220 98 G HA3 -0.079 3.882 3.960 0.001 0.000 0.220 98 G C -3.177 171.513 174.900 -0.349 0.000 1.261 98 G CA -1.059 43.904 45.100 -0.228 0.000 1.000 98 G HN 0.427 nan 8.290 nan 0.000 0.515 99 P HA 0.436 nan 4.420 nan 0.000 0.269 99 P C -0.462 176.650 177.300 -0.312 0.000 1.215 99 P CA 0.650 63.342 63.100 -0.680 0.000 0.780 99 P CB 1.448 32.351 31.700 -1.329 0.000 0.898 100 E N 0.209 120.294 120.200 -0.192 0.000 2.432 100 E HA 0.228 4.579 4.350 0.001 0.000 0.279 100 E C -0.888 175.692 176.600 -0.034 0.000 1.099 100 E CA -0.844 55.502 56.400 -0.091 0.000 0.859 100 E CB 1.024 30.673 29.700 -0.084 0.000 1.402 100 E HN 0.265 nan 8.360 nan 0.000 0.451 101 K N 1.152 121.545 120.400 -0.012 0.000 2.448 101 K HA 0.075 4.396 4.320 0.001 0.000 0.278 101 K C 0.483 177.088 176.600 0.008 0.000 1.009 101 K CA 0.151 56.444 56.287 0.010 0.000 0.995 101 K CB 0.208 32.713 32.500 0.008 0.000 0.917 101 K HN 0.278 nan 8.250 nan 0.000 0.481 102 D N 2.420 122.834 120.400 0.023 0.000 2.160 102 D HA -0.212 4.428 4.640 0.001 0.000 0.189 102 D C 1.290 177.598 176.300 0.012 0.000 1.003 102 D CA 1.664 55.678 54.000 0.022 0.000 0.846 102 D CB 0.015 40.833 40.800 0.031 0.000 0.949 102 D HN 0.596 nan 8.370 nan 0.000 0.446 103 E N 0.663 120.871 120.200 0.013 0.000 2.086 103 E HA -0.213 4.138 4.350 0.001 0.000 0.205 103 E C 1.967 178.570 176.600 0.005 0.000 1.027 103 E CA 1.354 57.761 56.400 0.010 0.000 0.830 103 E CB -0.147 29.559 29.700 0.009 0.000 0.751 103 E HN 0.311 nan 8.360 nan 0.000 0.456 104 K N -0.086 120.313 120.400 -0.002 0.000 2.152 104 K HA -0.121 4.200 4.320 0.001 0.000 0.206 104 K C 2.175 178.768 176.600 -0.011 0.000 1.048 104 K CA 1.205 57.486 56.287 -0.009 0.000 0.933 104 K CB -0.179 32.311 32.500 -0.017 0.000 0.721 104 K HN 0.225 nan 8.250 nan 0.000 0.447 105 I N 1.066 121.630 120.570 -0.011 0.000 2.400 105 I HA -0.189 3.981 4.170 0.001 0.000 0.248 105 I C 1.608 177.725 176.117 0.000 0.000 1.109 105 I CA 0.844 62.136 61.300 -0.014 0.000 1.425 105 I CB -0.253 37.734 38.000 -0.021 0.000 1.094 105 I HN 0.079 nan 8.210 nan 0.000 0.425 106 D N 1.630 122.035 120.400 0.008 0.000 2.221 106 D HA -0.187 4.454 4.640 0.001 0.000 0.204 106 D C 1.995 178.318 176.300 0.038 0.000 0.982 106 D CA 1.166 55.178 54.000 0.019 0.000 0.857 106 D CB -0.170 40.643 40.800 0.021 0.000 0.934 106 D HN 0.371 nan 8.370 nan 0.000 0.475 107 K N 0.112 120.531 120.400 0.030 0.000 2.152 107 K HA -0.087 4.234 4.320 0.001 0.000 0.206 107 K C 2.168 178.808 176.600 0.067 0.000 1.048 107 K CA 0.756 57.066 56.287 0.039 0.000 0.933 107 K CB 0.167 32.677 32.500 0.018 0.000 0.721 107 K HN 0.239 nan 8.250 nan 0.000 0.447 108 I N -0.203 120.401 120.570 0.057 0.000 2.556 108 I HA -0.130 4.040 4.170 0.001 0.000 0.251 108 I C 2.049 178.223 176.117 0.095 0.000 1.105 108 I CA 1.070 62.418 61.300 0.081 0.000 1.436 108 I CB 0.012 38.030 38.000 0.030 0.000 1.139 108 I HN 0.142 nan 8.210 nan 0.000 0.438 109 T N -2.105 112.448 114.554 -0.001 0.000 3.069 109 T HA 0.187 4.538 4.350 0.001 0.000 0.252 109 T C 1.768 176.382 174.700 -0.143 0.000 1.053 109 T CA 0.372 62.392 62.100 -0.132 0.000 0.964 109 T CB 0.121 68.935 68.868 -0.089 0.000 1.005 109 T HN 0.315 nan 8.240 nan 0.000 0.532 110 G N 2.195 110.993 108.800 -0.003 0.000 2.479 110 G HA2 -0.254 3.706 3.960 0.001 0.000 0.220 110 G HA3 -0.254 3.706 3.960 0.001 0.000 0.220 110 G C 1.513 176.439 174.900 0.044 0.000 1.115 110 G CA 1.026 46.143 45.100 0.028 0.000 0.757 110 G HN 0.821 nan 8.290 nan 0.000 0.560 111 H N -0.853 118.222 119.070 0.007 0.000 2.592 111 H HA 0.266 4.822 4.556 0.001 0.000 0.265 111 H C 0.878 176.212 175.328 0.009 0.000 0.955 111 H CA -0.456 55.596 56.048 0.007 0.000 1.175 111 H CB -0.330 29.436 29.762 0.006 0.000 1.433 111 H HN 0.158 nan 8.280 nan 0.000 0.537 112 L N 2.312 123.277 121.223 -0.430 0.000 2.456 112 L HA 0.117 4.458 4.340 0.001 0.000 0.272 112 L C 0.509 177.322 176.870 -0.095 0.000 1.189 112 L CA 0.033 54.714 54.840 -0.264 0.000 0.846 112 L CB 0.749 42.636 42.059 -0.288 0.000 1.111 112 L HN 0.046 nan 8.230 nan 0.000 0.475 113 K N 2.844 123.216 120.400 -0.047 0.000 2.185 113 K HA 0.390 4.711 4.320 0.001 0.000 0.271 113 K C -0.511 176.076 176.600 -0.022 0.000 1.013 113 K CA -0.611 55.664 56.287 -0.019 0.000 0.943 113 K CB 0.947 33.445 32.500 -0.003 0.000 0.998 113 K HN 0.378 nan 8.250 nan 0.000 0.468 114 L N 3.100 124.316 121.223 -0.012 0.000 2.461 114 L HA 0.021 4.361 4.340 0.001 0.000 0.272 114 L C 0.633 177.499 176.870 -0.006 0.000 1.197 114 L CA -0.377 54.458 54.840 -0.008 0.000 0.836 114 L CB -0.127 41.931 42.059 -0.002 0.000 1.105 114 L HN 0.461 nan 8.230 nan 0.000 0.477 115 L N 0.000 121.220 121.223 -0.005 0.000 2.949 115 L HA 0.000 4.341 4.340 0.001 0.000 0.249 115 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 115 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502