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 2r41_1_C DATA FIRST_RESID 2 DATA SEQUENCE FERFDSDRSR YASLGVVSSL PSGLIDSIWL IIDLNLKGVI PLNDLLHFDL DATA SEQUENCE LNNNGKVTVH FSQENSSVEX AIDLPFSYST AYPSRIFAFD DGHRETILLP DATA SEQUENCE AEXLE 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.796 175.800 -0.007 0.000 0.967 2 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 2 F CB 0.000 38.992 39.000 -0.013 0.000 1.145 3 E N 1.945 121.820 120.200 -0.541 0.000 2.352 3 E HA 0.393 4.743 4.350 -0.000 0.000 0.280 3 E C -1.818 174.649 176.600 -0.221 0.000 0.930 3 E CA -1.119 55.004 56.400 -0.461 0.000 0.765 3 E CB 2.252 31.856 29.700 -0.160 0.000 1.219 3 E HN 0.792 nan 8.360 nan 0.000 0.434 4 R N 3.063 123.456 120.500 -0.178 0.000 2.248 4 R HA 0.231 4.571 4.340 -0.000 0.000 0.328 4 R C -0.661 175.746 176.300 0.177 0.000 1.067 4 R CA 0.252 56.345 56.100 -0.011 0.000 0.924 4 R CB -0.157 30.161 30.300 0.030 0.000 1.013 4 R HN 0.631 nan 8.270 nan 0.000 0.454 5 F N 1.258 121.261 119.950 0.087 0.000 3.091 5 F HA -0.295 4.232 4.527 -0.000 0.000 0.288 5 F C 0.325 176.151 175.800 0.044 0.000 0.907 5 F CA 1.085 59.145 58.000 0.101 0.000 1.028 5 F CB -1.457 37.642 39.000 0.165 0.000 1.022 5 F HN 0.626 nan 8.300 nan 0.000 0.665 6 D N 0.884 121.356 120.400 0.120 0.000 2.583 6 D HA 0.030 4.670 4.640 -0.000 0.000 0.232 6 D C 1.234 177.548 176.300 0.023 0.000 1.128 6 D CA 1.078 55.114 54.000 0.061 0.000 0.859 6 D CB 0.978 41.809 40.800 0.051 0.000 1.169 6 D HN 0.304 nan 8.370 nan 0.000 0.481 7 S N 1.672 117.370 115.700 -0.003 0.000 2.558 7 S HA -0.037 4.433 4.470 -0.000 0.000 0.217 7 S C 0.975 175.527 174.600 -0.080 0.000 0.975 7 S CA 0.068 58.230 58.200 -0.064 0.000 0.912 7 S CB 0.193 63.364 63.200 -0.048 0.000 0.776 7 S HN 0.419 nan 8.310 nan 0.000 0.526 8 D N 1.156 121.530 120.400 -0.043 0.000 2.349 8 D HA 0.215 4.855 4.640 -0.000 0.000 0.224 8 D C 0.759 177.035 176.300 -0.041 0.000 1.029 8 D CA 0.301 54.278 54.000 -0.039 0.000 0.879 8 D CB 0.290 41.082 40.800 -0.014 0.000 0.906 8 D HN 0.364 nan 8.370 nan 0.000 0.528 9 R N -0.264 120.205 120.500 -0.052 0.000 2.828 9 R HA 0.514 4.854 4.340 -0.000 0.000 0.264 9 R C -0.362 175.879 176.300 -0.098 0.000 1.022 9 R CA -0.722 55.354 56.100 -0.040 0.000 1.021 9 R CB 1.635 31.931 30.300 -0.007 0.000 1.163 9 R HN -0.030 nan 8.270 nan 0.000 0.494 10 S N 1.485 117.149 115.700 -0.060 0.000 2.549 10 S HA 0.292 4.762 4.470 -0.000 0.000 0.279 10 S C -0.172 174.312 174.600 -0.193 0.000 1.321 10 S CA -0.593 57.525 58.200 -0.136 0.000 1.054 10 S CB 0.711 63.917 63.200 0.010 0.000 0.899 10 S HN 0.399 nan 8.310 nan 0.000 0.497 11 R N 1.475 121.706 120.500 -0.449 0.000 2.387 11 R HA 0.529 4.869 4.340 -0.000 0.000 0.314 11 R C -1.342 174.734 176.300 -0.373 0.000 0.958 11 R CA -0.437 55.379 56.100 -0.472 0.000 0.846 11 R CB 1.068 30.657 30.300 -1.186 0.000 1.147 11 R HN 0.645 nan 8.270 nan 0.000 0.447 12 Y N 0.225 120.613 120.300 0.146 0.000 2.598 12 Y HA 0.684 5.234 4.550 -0.000 0.000 0.340 12 Y C -0.003 176.083 175.900 0.310 0.000 1.038 12 Y CA -0.987 57.221 58.100 0.178 0.000 1.100 12 Y CB 2.282 40.816 38.460 0.122 0.000 1.281 12 Y HN 0.602 nan 8.280 nan 0.000 0.488 13 A N 0.919 123.963 122.820 0.374 0.000 2.355 13 A HA 0.631 4.951 4.320 -0.000 0.000 0.317 13 A C -0.335 177.366 177.584 0.196 0.000 1.094 13 A CA -0.670 51.529 52.037 0.270 0.000 0.764 13 A CB 0.766 19.880 19.000 0.191 0.000 1.230 13 A HN 0.756 nan 8.150 nan 0.000 0.448 14 S N 1.632 117.420 115.700 0.147 0.000 2.589 14 S HA 0.205 4.675 4.470 -0.000 0.000 0.265 14 S C 1.209 175.850 174.600 0.068 0.000 1.342 14 S CA 0.202 58.462 58.200 0.101 0.000 1.005 14 S CB 0.302 63.546 63.200 0.073 0.000 0.909 14 S HN 1.510 nan 8.310 nan 0.000 0.555 15 L N 2.704 123.957 121.223 0.051 0.000 1.990 15 L HA 0.064 4.404 4.340 -0.000 0.000 0.213 15 L C 2.441 179.322 176.870 0.019 0.000 1.072 15 L CA 2.709 57.569 54.840 0.034 0.000 0.755 15 L CB -1.536 40.538 42.059 0.025 0.000 0.889 15 L HN 0.967 nan 8.230 nan 0.000 0.432 16 G N -1.274 107.532 108.800 0.010 0.000 2.442 16 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.219 16 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.219 16 G C 1.529 176.423 174.900 -0.010 0.000 1.141 16 G CA 1.071 46.169 45.100 -0.004 0.000 0.763 16 G HN 0.369 nan 8.290 nan 0.000 0.554 17 V N -0.093 119.816 119.914 -0.008 0.000 2.379 17 V HA -0.092 4.028 4.120 -0.000 0.000 0.245 17 V C 2.796 178.873 176.094 -0.028 0.000 1.044 17 V CA 1.408 63.691 62.300 -0.028 0.000 1.036 17 V CB 0.122 31.930 31.823 -0.025 0.000 0.664 17 V HN 0.245 nan 8.190 nan 0.000 0.453 18 V N 0.802 120.717 119.914 0.000 0.000 2.667 18 V HA -0.118 4.002 4.120 -0.000 0.000 0.252 18 V C 2.294 178.384 176.094 -0.007 0.000 1.065 18 V CA 2.162 64.463 62.300 0.002 0.000 1.083 18 V CB 0.122 31.964 31.823 0.032 0.000 0.692 18 V HN 0.765 nan 8.190 nan 0.000 0.468 19 S N -1.706 113.993 115.700 -0.002 0.000 2.556 19 S HA 0.079 4.549 4.470 -0.000 0.000 0.216 19 S C 1.557 176.159 174.600 0.003 0.000 0.970 19 S CA 0.620 58.821 58.200 0.001 0.000 0.912 19 S CB 0.543 63.746 63.200 0.005 0.000 0.790 19 S HN 0.648 nan 8.310 nan 0.000 0.504 20 S N 0.300 115.998 115.700 -0.004 0.000 2.691 20 S HA 0.444 4.914 4.470 -0.000 0.000 0.258 20 S C 0.042 174.654 174.600 0.020 0.000 1.078 20 S CA -0.535 57.676 58.200 0.019 0.000 1.000 20 S CB -0.031 63.175 63.200 0.009 0.000 0.942 20 S HN 0.410 nan 8.310 nan 0.000 0.521 21 L N 3.179 124.350 121.223 -0.086 0.000 2.334 21 L HA 0.631 4.970 4.340 -0.000 0.000 0.276 21 L C -2.408 174.346 176.870 -0.195 0.000 1.014 21 L CA -2.578 52.109 54.840 -0.256 0.000 0.815 21 L CB 1.835 43.687 42.059 -0.345 0.000 1.268 21 L HN 0.136 nan 8.230 nan 0.000 0.428 22 P HA 0.103 nan 4.420 nan 0.000 0.272 22 P C 0.373 177.547 177.300 -0.210 0.000 1.230 22 P CA -0.257 62.740 63.100 -0.172 0.000 0.788 22 P CB 0.995 32.592 31.700 -0.173 0.000 0.949 23 S N 1.601 117.209 115.700 -0.153 0.000 2.380 23 S HA -0.153 4.317 4.470 -0.000 0.000 0.229 23 S C 2.085 176.570 174.600 -0.192 0.000 1.043 23 S CA 2.019 60.139 58.200 -0.134 0.000 1.038 23 S CB -1.120 62.028 63.200 -0.087 0.000 0.872 23 S HN 0.812 nan 8.310 nan 0.000 0.456 24 G N 0.081 108.693 108.800 -0.312 0.000 2.509 24 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.218 24 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.218 24 G C 1.301 175.868 174.900 -0.554 0.000 1.124 24 G CA 0.290 45.119 45.100 -0.452 0.000 0.776 24 G HN 0.433 nan 8.290 nan 0.000 0.547 25 L N -0.193 120.731 121.223 -0.498 0.000 2.253 25 L HA 0.279 4.619 4.340 -0.000 0.000 0.205 25 L C 2.695 179.401 176.870 -0.273 0.000 1.078 25 L CA 0.181 54.790 54.840 -0.385 0.000 0.805 25 L CB -0.064 41.728 42.059 -0.445 0.000 0.963 25 L HN 0.142 nan 8.230 nan 0.000 0.459 26 I N -0.025 120.394 120.570 -0.252 0.000 2.127 26 I HA -0.339 3.831 4.170 -0.000 0.000 0.241 26 I C 1.967 177.980 176.117 -0.173 0.000 1.075 26 I CA 1.402 62.565 61.300 -0.228 0.000 1.334 26 I CB -0.493 37.436 38.000 -0.118 0.000 1.040 26 I HN 0.285 nan 8.210 nan 0.000 0.405 27 D N 0.700 121.081 120.400 -0.032 0.000 2.123 27 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 27 D C 2.362 178.689 176.300 0.044 0.000 0.992 27 D CA 1.251 55.313 54.000 0.102 0.000 0.833 27 D CB -0.306 40.537 40.800 0.072 0.000 0.954 27 D HN 0.142 nan 8.370 nan 0.000 0.455 28 S N 0.129 115.820 115.700 -0.015 0.000 2.372 28 S HA -0.163 4.307 4.470 -0.000 0.000 0.227 28 S C 1.948 176.459 174.600 -0.148 0.000 1.044 28 S CA 0.672 58.870 58.200 -0.003 0.000 1.050 28 S CB -0.126 63.116 63.200 0.070 0.000 0.901 28 S HN 0.214 nan 8.310 nan 0.000 0.447 29 I N -0.016 120.350 120.570 -0.339 0.000 2.142 29 I HA -0.181 3.989 4.170 -0.000 0.000 0.240 29 I C 2.114 177.954 176.117 -0.462 0.000 1.078 29 I CA 1.115 62.038 61.300 -0.627 0.000 1.343 29 I CB -1.791 35.657 38.000 -0.920 0.000 1.046 29 I HN 0.470 nan 8.210 nan 0.000 0.405 30 W N 0.455 121.639 121.300 -0.193 0.000 2.335 30 W HA -0.219 4.441 4.660 -0.000 0.000 0.311 30 W C 2.428 178.878 176.519 -0.115 0.000 1.213 30 W CA -0.033 57.234 57.345 -0.130 0.000 1.274 30 W CB -0.576 28.842 29.460 -0.071 0.000 1.148 30 W HN 0.054 nan 8.180 nan 0.000 0.498 31 L N -0.016 121.278 121.223 0.118 0.000 2.083 31 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 31 L C 2.079 178.950 176.870 0.002 0.000 1.083 31 L CA 1.536 56.412 54.840 0.060 0.000 0.752 31 L CB -1.672 40.421 42.059 0.055 0.000 0.899 31 L HN 0.116 nan 8.230 nan 0.000 0.433 32 I N -0.581 119.956 120.570 -0.055 0.000 2.163 32 I HA -0.356 3.814 4.170 -0.000 0.000 0.243 32 I C 2.439 178.501 176.117 -0.091 0.000 1.085 32 I CA 1.353 62.607 61.300 -0.077 0.000 1.347 32 I CB -0.207 37.725 38.000 -0.113 0.000 1.044 32 I HN 0.161 nan 8.210 nan 0.000 0.408 33 I N 0.471 120.975 120.570 -0.111 0.000 2.118 33 I HA -0.343 3.827 4.170 -0.000 0.000 0.241 33 I C 2.060 178.151 176.117 -0.045 0.000 1.070 33 I CA 1.555 62.782 61.300 -0.120 0.000 1.327 33 I CB -0.592 37.334 38.000 -0.122 0.000 1.034 33 I HN 0.278 nan 8.210 nan 0.000 0.405 34 D N 0.299 120.706 120.400 0.013 0.000 2.183 34 D HA -0.082 4.558 4.640 -0.000 0.000 0.203 34 D C 2.045 178.346 176.300 0.002 0.000 0.969 34 D CA 1.189 55.202 54.000 0.022 0.000 0.842 34 D CB 0.187 41.012 40.800 0.041 0.000 0.957 34 D HN 0.195 nan 8.370 nan 0.000 0.484 35 L N 0.399 121.617 121.223 -0.008 0.000 2.316 35 L HA 0.104 4.444 4.340 -0.000 0.000 0.207 35 L C 1.600 178.459 176.870 -0.019 0.000 1.070 35 L CA 0.948 55.783 54.840 -0.009 0.000 0.820 35 L CB -0.275 41.781 42.059 -0.004 0.000 0.992 35 L HN -0.126 nan 8.230 nan 0.000 0.466 36 N N -1.661 117.018 118.700 -0.035 0.000 2.368 36 N HA 0.094 4.834 4.740 -0.000 0.000 0.178 36 N C 1.300 176.769 175.510 -0.068 0.000 1.076 36 N CA 0.425 53.449 53.050 -0.043 0.000 0.889 36 N CB 0.702 39.164 38.487 -0.042 0.000 1.040 36 N HN 0.061 nan 8.380 nan 0.000 0.463 37 L N 0.626 121.791 121.223 -0.096 0.000 2.453 37 L HA 0.266 4.606 4.340 -0.000 0.000 0.190 37 L C 0.502 177.342 176.870 -0.050 0.000 1.093 37 L CA 0.817 55.584 54.840 -0.121 0.000 0.834 37 L CB -0.707 41.196 42.059 -0.262 0.000 1.090 37 L HN -0.128 nan 8.230 nan 0.000 0.489 38 K N 0.309 120.692 120.400 -0.027 0.000 2.448 38 K HA 0.311 4.630 4.320 -0.000 0.000 0.278 38 K C 1.002 177.602 176.600 -0.000 0.000 1.009 38 K CA 0.846 57.137 56.287 0.007 0.000 0.995 38 K CB -0.016 32.500 32.500 0.027 0.000 0.917 38 K HN 0.423 nan 8.250 nan 0.000 0.481 39 G N 1.020 109.822 108.800 0.002 0.000 2.225 39 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.254 39 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.254 39 G C 0.692 175.592 174.900 -0.000 0.000 0.988 39 G CA 0.399 45.498 45.100 -0.002 0.000 0.625 39 G HN 0.426 nan 8.290 nan 0.000 0.527 40 V N 1.381 121.295 119.914 0.000 0.000 2.721 40 V HA 0.476 4.596 4.120 -0.000 0.000 0.236 40 V C 1.407 177.510 176.094 0.015 0.000 1.116 40 V CA 1.523 63.825 62.300 0.004 0.000 1.148 40 V CB 0.125 31.947 31.823 -0.002 0.000 0.886 40 V HN 0.772 nan 8.190 nan 0.000 0.490 41 I N -0.897 119.687 120.570 0.023 0.000 3.002 41 I HA 0.646 4.816 4.170 -0.000 0.000 0.310 41 I C -2.997 173.150 176.117 0.050 0.000 1.087 41 I CA -2.443 58.883 61.300 0.043 0.000 1.017 41 I CB 2.057 40.101 38.000 0.073 0.000 1.226 41 I HN 0.060 nan 8.210 nan 0.000 0.443 42 P HA 0.433 nan 4.420 nan 0.000 0.275 42 P C -1.119 176.242 177.300 0.103 0.000 1.228 42 P CA -0.235 62.901 63.100 0.061 0.000 0.786 42 P CB 1.006 32.735 31.700 0.048 0.000 0.927 43 L N 2.296 123.593 121.223 0.123 0.000 2.341 43 L HA 0.383 4.723 4.340 -0.000 0.000 0.278 43 L C 0.788 177.778 176.870 0.199 0.000 1.005 43 L CA -0.832 54.130 54.840 0.203 0.000 0.818 43 L CB 1.504 43.732 42.059 0.280 0.000 1.259 43 L HN 0.425 nan 8.230 nan 0.000 0.418 44 N N 1.568 120.402 118.700 0.224 0.000 2.444 44 N HA -0.045 4.695 4.740 -0.000 0.000 0.255 44 N C 0.197 175.855 175.510 0.246 0.000 1.255 44 N CA -0.157 53.008 53.050 0.192 0.000 0.933 44 N CB 1.400 39.990 38.487 0.171 0.000 1.143 44 N HN 0.689 nan 8.380 nan 0.000 0.453 45 D N 0.901 121.404 120.400 0.171 0.000 2.363 45 D HA 0.003 4.643 4.640 -0.000 0.000 0.226 45 D C 0.279 176.728 176.300 0.248 0.000 1.020 45 D CA 0.303 54.353 54.000 0.082 0.000 0.892 45 D CB -0.003 40.802 40.800 0.008 0.000 0.900 45 D HN 0.251 nan 8.370 nan 0.000 0.531 46 L N -0.143 121.283 121.223 0.339 0.000 2.436 46 L HA 0.523 4.863 4.340 -0.000 0.000 0.268 46 L C -2.010 175.014 176.870 0.255 0.000 0.974 46 L CA -0.893 54.156 54.840 0.347 0.000 0.826 46 L CB 1.981 44.140 42.059 0.168 0.000 1.291 46 L HN -0.180 nan 8.230 nan 0.000 0.406 47 L N 4.629 125.997 121.223 0.242 0.000 2.381 47 L HA 0.541 4.881 4.340 -0.000 0.000 0.274 47 L C -0.892 175.960 176.870 -0.029 0.000 0.988 47 L CA -0.427 54.519 54.840 0.177 0.000 0.824 47 L CB 1.570 43.734 42.059 0.175 0.000 1.263 47 L HN 0.565 nan 8.230 nan 0.000 0.410 48 H N 3.697 122.563 119.070 -0.339 0.000 2.527 48 H HA 0.583 5.139 4.556 0.000 0.000 0.321 48 H C -1.088 174.052 175.328 -0.314 0.000 1.087 48 H CA -0.275 55.685 56.048 -0.148 0.000 1.337 48 H CB 0.595 30.290 29.762 -0.113 0.000 1.440 48 H HN 0.243 nan 8.280 nan 0.000 0.490 49 F N 1.835 122.012 119.950 0.379 0.000 2.499 49 F HA 0.228 4.755 4.527 -0.000 0.000 0.333 49 F C -0.123 175.802 175.800 0.209 0.000 1.138 49 F CA -0.931 57.233 58.000 0.272 0.000 0.945 49 F CB 1.353 40.460 39.000 0.178 0.000 1.181 49 F HN 0.420 nan 8.300 nan 0.000 0.435 50 D N 4.486 125.090 120.400 0.340 0.000 2.225 50 D HA 0.284 4.924 4.640 -0.000 0.000 0.248 50 D C -0.300 176.121 176.300 0.202 0.000 1.096 50 D CA -0.124 54.012 54.000 0.226 0.000 0.863 50 D CB 2.192 43.084 40.800 0.152 0.000 1.156 50 D HN 0.325 nan 8.370 nan 0.000 0.450 51 L N 3.658 124.982 121.223 0.167 0.000 2.255 51 L HA 0.386 4.726 4.340 -0.000 0.000 0.289 51 L C -0.037 176.951 176.870 0.197 0.000 1.046 51 L CA -0.351 54.597 54.840 0.181 0.000 0.816 51 L CB 0.445 42.608 42.059 0.173 0.000 1.197 51 L HN 0.172 nan 8.230 nan 0.000 0.427 52 L N 3.032 124.329 121.223 0.122 0.000 2.333 52 L HA 0.477 4.817 4.340 -0.000 0.000 0.269 52 L C 0.307 177.090 176.870 -0.144 0.000 1.010 52 L CA -0.789 54.041 54.840 -0.017 0.000 0.818 52 L CB 1.970 43.924 42.059 -0.175 0.000 1.306 52 L HN 0.454 nan 8.230 nan 0.000 0.430 53 N N 1.948 120.292 118.700 -0.593 0.000 2.442 53 N HA 0.019 4.759 4.740 -0.000 0.000 0.265 53 N C -0.986 174.314 175.510 -0.350 0.000 1.138 53 N CA 0.197 52.708 53.050 -0.898 0.000 0.956 53 N CB 0.443 38.206 38.487 -1.207 0.000 1.067 53 N HN 0.542 nan 8.380 nan 0.000 0.474 54 N N 3.027 121.615 118.700 -0.186 0.000 2.746 54 N HA 0.209 4.949 4.740 -0.000 0.000 0.250 54 N C -1.159 174.321 175.510 -0.050 0.000 1.146 54 N CA -0.393 52.606 53.050 -0.085 0.000 0.828 54 N CB -0.644 37.829 38.487 -0.023 0.000 1.158 54 N HN 0.546 nan 8.380 nan 0.000 0.519 55 N N 2.152 120.813 118.700 -0.064 0.000 2.727 55 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 55 N C 0.836 176.344 175.510 -0.003 0.000 1.048 55 N CA 1.517 54.548 53.050 -0.032 0.000 0.714 55 N CB -1.051 37.428 38.487 -0.014 0.000 0.959 55 N HN 0.880 nan 8.380 nan 0.000 0.544 56 G N -1.968 106.832 108.800 -0.001 0.000 2.241 56 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.244 56 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.244 56 G C 0.149 175.139 174.900 0.150 0.000 0.998 56 G CA 0.627 45.777 45.100 0.083 0.000 0.621 56 G HN 0.451 nan 8.290 nan 0.000 0.519 57 K N 0.177 120.640 120.400 0.106 0.000 2.095 57 K HA 0.650 4.970 4.320 -0.000 0.000 0.252 57 K C 0.099 176.810 176.600 0.186 0.000 0.977 57 K CA -0.755 55.617 56.287 0.143 0.000 0.900 57 K CB 2.447 34.991 32.500 0.073 0.000 1.060 57 K HN 0.011 nan 8.250 nan 0.000 0.449 58 V N 1.659 121.717 119.914 0.240 0.000 2.546 58 V HA 0.154 4.274 4.120 -0.000 0.000 0.284 58 V C -0.020 176.172 176.094 0.162 0.000 1.050 58 V CA 0.017 62.481 62.300 0.273 0.000 0.981 58 V CB 1.469 33.476 31.823 0.307 0.000 0.990 58 V HN 0.740 nan 8.190 nan 0.000 0.474 59 T N 4.183 118.821 114.554 0.139 0.000 2.848 59 T HA 0.482 4.832 4.350 -0.000 0.000 0.285 59 T C -0.577 174.219 174.700 0.159 0.000 0.995 59 T CA -0.322 61.855 62.100 0.127 0.000 0.970 59 T CB 1.633 70.562 68.868 0.102 0.000 0.976 59 T HN 0.327 nan 8.240 nan 0.000 0.441 60 V N 4.539 124.575 119.914 0.203 0.000 2.350 60 V HA 0.302 4.422 4.120 -0.000 0.000 0.276 60 V C 0.010 176.335 176.094 0.386 0.000 1.028 60 V CA -0.713 61.744 62.300 0.263 0.000 0.860 60 V CB 0.555 32.511 31.823 0.221 0.000 0.990 60 V HN 0.870 nan 8.190 nan 0.000 0.453 61 H N 4.883 124.076 119.070 0.205 0.000 2.594 61 H HA 0.298 4.854 4.556 0.000 0.000 0.304 61 H C -0.776 174.684 175.328 0.220 0.000 1.068 61 H CA -0.479 55.672 56.048 0.172 0.000 1.308 61 H CB 1.272 31.092 29.762 0.097 0.000 1.409 61 H HN 0.616 nan 8.280 nan 0.000 0.460 62 F N 3.735 123.762 119.950 0.129 0.000 2.399 62 F HA 0.391 4.918 4.527 -0.000 0.000 0.334 62 F C -0.336 175.392 175.800 -0.120 0.000 1.097 62 F CA -0.460 57.507 58.000 -0.054 0.000 1.076 62 F CB 1.034 40.009 39.000 -0.042 0.000 1.162 62 F HN 0.495 nan 8.300 nan 0.000 0.495 63 S N 4.435 119.348 115.700 -1.312 0.000 2.643 63 S HA 0.666 5.136 4.470 -0.000 0.000 0.270 63 S C -1.620 172.230 174.600 -1.249 0.000 1.166 63 S CA -1.009 56.385 58.200 -1.345 0.000 0.815 63 S CB 2.029 64.848 63.200 -0.635 0.000 1.139 63 S HN 0.974 nan 8.310 nan 0.000 0.472 64 Q N -0.192 119.106 119.800 -0.837 0.000 2.435 64 Q HA 0.556 4.896 4.340 -0.000 0.000 0.282 64 Q C -1.321 174.451 176.000 -0.380 0.000 1.020 64 Q CA -0.871 54.643 55.803 -0.481 0.000 0.820 64 Q CB 1.751 30.395 28.738 -0.157 0.000 1.436 64 Q HN 0.802 nan 8.270 nan 0.000 0.395 65 E N 1.096 121.134 120.200 -0.270 0.000 2.373 65 E HA 0.032 4.382 4.350 -0.000 0.000 0.267 65 E C -0.533 176.013 176.600 -0.090 0.000 1.032 65 E CA 0.022 56.322 56.400 -0.166 0.000 0.889 65 E CB 0.310 29.963 29.700 -0.078 0.000 0.984 65 E HN 0.704 nan 8.360 nan 0.000 0.425 66 N N 1.202 119.856 118.700 -0.077 0.000 2.815 66 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 66 N C -1.560 173.921 175.510 -0.047 0.000 1.114 66 N CA 1.308 54.331 53.050 -0.045 0.000 0.717 66 N CB -1.480 36.998 38.487 -0.014 0.000 1.074 66 N HN 0.346 nan 8.380 nan 0.000 0.555 67 S N -1.715 113.936 115.700 -0.080 0.000 2.537 67 S HA 0.560 5.030 4.470 -0.000 0.000 0.271 67 S C 0.605 175.146 174.600 -0.099 0.000 1.148 67 S CA 0.187 58.344 58.200 -0.071 0.000 0.868 67 S CB 1.057 64.224 63.200 -0.055 0.000 1.115 67 S HN 0.268 nan 8.310 nan 0.000 0.461 68 S N 1.793 117.451 115.700 -0.070 0.000 2.556 68 S HA 0.264 4.734 4.470 -0.000 0.000 0.216 68 S C 0.397 174.950 174.600 -0.079 0.000 0.970 68 S CA -0.142 58.014 58.200 -0.074 0.000 0.912 68 S CB 0.001 63.172 63.200 -0.047 0.000 0.790 68 S HN 0.571 nan 8.310 nan 0.000 0.504 69 V N 3.720 123.590 119.914 -0.073 0.000 2.572 69 V HA 0.256 4.376 4.120 -0.000 0.000 0.291 69 V C 0.157 176.160 176.094 -0.152 0.000 1.039 69 V CA 0.161 62.428 62.300 -0.055 0.000 1.055 69 V CB 0.565 32.414 31.823 0.043 0.000 0.969 69 V HN 0.492 nan 8.190 nan 0.000 0.482 73 I N 2.620 123.280 120.570 0.150 0.000 2.411 73 I HA 0.342 4.512 4.170 -0.000 0.000 0.284 73 I C -0.904 175.270 176.117 0.095 0.000 1.012 73 I CA -0.152 61.209 61.300 0.102 0.000 1.119 73 I CB 1.866 39.923 38.000 0.096 0.000 1.261 73 I HN 0.468 nan 8.210 nan 0.000 0.448 74 D N 7.410 127.845 120.400 0.059 0.000 2.317 74 D HA 0.373 5.013 4.640 -0.000 0.000 0.252 74 D C -0.171 176.133 176.300 0.007 0.000 1.174 74 D CA 0.052 54.078 54.000 0.043 0.000 0.866 74 D CB 1.289 42.104 40.800 0.026 0.000 1.127 74 D HN 0.304 nan 8.370 nan 0.000 0.467 75 L N 4.072 125.302 121.223 0.012 0.000 2.334 75 L HA 0.272 4.612 4.340 -0.000 0.000 0.275 75 L C -1.069 175.710 176.870 -0.151 0.000 1.036 75 L CA -1.793 53.010 54.840 -0.061 0.000 0.807 75 L CB 1.911 43.998 42.059 0.047 0.000 1.231 75 L HN 0.159 nan 8.230 nan 0.000 0.438 76 P HA -0.103 nan 4.420 nan 0.000 0.223 76 P C 0.221 177.319 177.300 -0.336 0.000 1.151 76 P CA 0.931 63.788 63.100 -0.404 0.000 0.787 76 P CB 0.080 31.431 31.700 -0.582 0.000 0.788 77 F N 0.347 120.325 119.950 0.047 0.000 2.490 77 F HA 0.184 4.711 4.527 -0.000 0.000 0.336 77 F C 1.615 177.480 175.800 0.107 0.000 1.178 77 F CA -0.472 57.567 58.000 0.064 0.000 1.301 77 F CB -0.494 38.533 39.000 0.045 0.000 1.175 77 F HN -0.267 nan 8.300 nan 0.000 0.593 78 S N 1.079 116.987 115.700 0.347 0.000 2.528 78 S HA 0.156 4.626 4.470 -0.000 0.000 0.277 78 S C -0.788 174.005 174.600 0.322 0.000 1.297 78 S CA -0.429 57.926 58.200 0.259 0.000 1.052 78 S CB -0.198 63.113 63.200 0.184 0.000 0.917 78 S HN 0.429 nan 8.310 nan 0.000 0.492 79 Y N 3.918 124.314 120.300 0.160 0.000 2.346 79 Y HA 0.420 4.970 4.550 -0.000 0.000 0.330 79 Y C 0.312 176.184 175.900 -0.047 0.000 1.178 79 Y CA 0.326 58.510 58.100 0.139 0.000 1.331 79 Y CB 0.710 39.222 38.460 0.087 0.000 1.253 79 Y HN 0.537 nan 8.280 nan 0.000 0.529 80 S N 2.687 117.762 115.700 -1.043 0.000 2.541 80 S HA 0.224 4.694 4.470 -0.000 0.000 0.280 80 S C 0.508 174.364 174.600 -1.240 0.000 1.112 80 S CA -0.126 57.439 58.200 -1.058 0.000 0.925 80 S CB 1.190 63.615 63.200 -1.291 0.000 1.067 80 S HN 0.905 nan 8.310 nan 0.000 0.479 81 T N 1.432 115.648 114.554 -0.564 0.000 3.072 81 T HA 0.111 4.460 4.350 -0.000 0.000 0.266 81 T C 1.755 176.306 174.700 -0.247 0.000 1.127 81 T CA 0.944 62.890 62.100 -0.256 0.000 1.107 81 T CB -0.391 68.451 68.868 -0.043 0.000 0.910 81 T HN 0.785 nan 8.240 nan 0.000 0.513 82 A N 0.187 122.792 122.820 -0.359 0.000 2.014 82 A HA 0.223 4.543 4.320 -0.000 0.000 0.218 82 A C 0.505 178.016 177.584 -0.121 0.000 1.163 82 A CA 0.113 52.014 52.037 -0.227 0.000 0.652 82 A CB -0.696 18.162 19.000 -0.236 0.000 0.808 82 A HN 0.560 nan 8.150 nan 0.000 0.449 83 Y N 0.800 120.977 120.300 -0.204 0.000 2.550 83 Y HA 0.278 4.828 4.550 -0.000 0.000 0.343 83 Y C -1.776 174.062 175.900 -0.102 0.000 1.245 83 Y CA -2.797 55.203 58.100 -0.166 0.000 1.462 83 Y CB -0.336 37.991 38.460 -0.222 0.000 1.340 83 Y HN 0.186 nan 8.280 nan 0.000 0.604 84 P HA 0.024 nan 4.420 nan 0.000 0.271 84 P C 0.351 177.687 177.300 0.059 0.000 1.216 84 P CA 0.036 63.160 63.100 0.039 0.000 0.776 84 P CB 1.180 32.876 31.700 -0.007 0.000 0.881 85 S N 3.051 118.781 115.700 0.050 0.000 2.436 85 S HA -0.047 4.423 4.470 -0.000 0.000 0.228 85 S C 0.860 175.506 174.600 0.076 0.000 1.014 85 S CA 0.044 58.294 58.200 0.082 0.000 0.950 85 S CB -0.227 63.014 63.200 0.068 0.000 0.784 85 S HN 0.687 nan 8.310 nan 0.000 0.504 86 R N 0.585 121.103 120.500 0.030 0.000 2.740 86 R HA 0.758 5.098 4.340 -0.000 0.000 0.273 86 R C -0.831 175.454 176.300 -0.025 0.000 0.998 86 R CA -1.099 55.031 56.100 0.050 0.000 0.900 86 R CB 1.246 31.592 30.300 0.077 0.000 1.223 86 R HN 0.377 nan 8.270 nan 0.000 0.466 87 I N -1.893 118.723 120.570 0.077 0.000 3.042 87 I HA 0.643 4.813 4.170 -0.000 0.000 0.310 87 I C -1.533 174.810 176.117 0.377 0.000 1.117 87 I CA -1.164 60.161 61.300 0.042 0.000 1.003 87 I CB 2.385 40.404 38.000 0.032 0.000 1.228 87 I HN 0.402 nan 8.210 nan 0.000 0.443 88 F N 1.906 121.920 119.950 0.106 0.000 2.522 88 F HA 0.778 5.305 4.527 0.000 0.000 0.324 88 F C 0.400 176.336 175.800 0.226 0.000 1.077 88 F CA -1.559 56.522 58.000 0.136 0.000 0.944 88 F CB 2.047 41.059 39.000 0.019 0.000 1.175 88 F HN 0.670 nan 8.300 nan 0.000 0.468 89 A N 3.315 126.455 122.820 0.534 0.000 2.288 89 A HA 0.705 5.024 4.320 -0.000 0.000 0.320 89 A C -1.752 176.289 177.584 0.762 0.000 1.217 89 A CA -0.401 51.956 52.037 0.534 0.000 0.840 89 A CB 0.567 19.806 19.000 0.398 0.000 1.179 89 A HN 0.523 nan 8.150 nan 0.000 0.504 90 F N 2.096 122.330 119.950 0.474 0.000 2.540 90 F HA 0.616 5.142 4.527 -0.000 0.000 0.317 90 F C -1.218 174.634 175.800 0.087 0.000 1.104 90 F CA -1.152 57.002 58.000 0.258 0.000 0.913 90 F CB 2.179 41.284 39.000 0.175 0.000 1.170 90 F HN 0.503 nan 8.300 nan 0.000 0.450 91 D N 3.885 123.681 120.400 -1.008 0.000 2.469 91 D HA 0.207 4.847 4.640 -0.000 0.000 0.251 91 D C -0.194 175.362 176.300 -1.239 0.000 1.173 91 D CA -0.409 52.997 54.000 -0.991 0.000 0.882 91 D CB 1.088 41.271 40.800 -1.028 0.000 1.129 91 D HN 0.608 nan 8.370 nan 0.000 0.549 92 D N 2.451 122.197 120.400 -1.090 0.000 2.328 92 D HA 0.216 4.856 4.640 -0.000 0.000 0.221 92 D C 1.414 177.470 176.300 -0.407 0.000 1.072 92 D CA 0.386 53.936 54.000 -0.750 0.000 0.850 92 D CB 0.209 40.741 40.800 -0.446 0.000 0.922 92 D HN 0.576 nan 8.370 nan 0.000 0.516 93 G N 0.627 109.184 108.800 -0.405 0.000 2.238 93 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 93 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 93 G C 0.962 175.775 174.900 -0.145 0.000 0.996 93 G CA 0.302 45.239 45.100 -0.272 0.000 0.632 93 G HN 0.571 nan 8.290 nan 0.000 0.503 94 H N -0.333 118.634 119.070 -0.172 0.000 3.067 94 H HA 0.293 4.849 4.556 -0.000 0.000 0.241 94 H C 1.090 176.389 175.328 -0.049 0.000 0.961 94 H CA 0.728 56.715 56.048 -0.101 0.000 1.123 94 H CB 0.410 30.123 29.762 -0.082 0.000 1.448 94 H HN 0.690 nan 8.280 nan 0.000 0.457 95 R N 1.282 121.505 120.500 -0.462 0.000 2.621 95 R HA 0.491 4.831 4.340 -0.000 0.000 0.292 95 R C -1.489 174.708 176.300 -0.171 0.000 0.969 95 R CA -0.609 55.379 56.100 -0.187 0.000 0.887 95 R CB 2.353 32.579 30.300 -0.122 0.000 1.180 95 R HN -0.011 nan 8.270 nan 0.000 0.450 96 E N 1.529 121.734 120.200 0.008 0.000 2.191 96 E HA 0.390 4.740 4.350 -0.000 0.000 0.278 96 E C -1.006 175.840 176.600 0.411 0.000 0.972 96 E CA -0.793 55.688 56.400 0.134 0.000 0.804 96 E CB 2.424 32.230 29.700 0.177 0.000 1.110 96 E HN 0.616 nan 8.360 nan 0.000 0.394 97 T N 2.377 117.246 114.554 0.524 0.000 2.952 97 T HA 0.447 4.797 4.350 -0.000 0.000 0.305 97 T C -0.419 174.575 174.700 0.489 0.000 1.064 97 T CA -0.613 61.807 62.100 0.534 0.000 1.008 97 T CB 0.704 69.805 68.868 0.389 0.000 1.078 97 T HN 0.277 nan 8.240 nan 0.000 0.459 98 I N 4.790 125.569 120.570 0.348 0.000 2.359 98 I HA 0.663 4.833 4.170 -0.000 0.000 0.294 98 I C -0.175 176.022 176.117 0.134 0.000 0.987 98 I CA -0.731 60.642 61.300 0.121 0.000 1.225 98 I CB 0.997 38.903 38.000 -0.158 0.000 1.366 98 I HN 0.469 nan 8.210 nan 0.000 0.466 99 L N 3.651 124.950 121.223 0.128 0.000 2.765 99 L HA 0.632 4.972 4.340 -0.000 0.000 0.263 99 L C -1.875 174.977 176.870 -0.030 0.000 1.068 99 L CA -1.145 53.734 54.840 0.065 0.000 0.903 99 L CB 1.564 43.680 42.059 0.095 0.000 1.512 99 L HN 0.195 nan 8.230 nan 0.000 0.404 100 L N 1.301 122.468 121.223 -0.093 0.000 2.357 100 L HA 0.511 4.851 4.340 -0.000 0.000 0.273 100 L C -1.583 175.095 176.870 -0.319 0.000 1.080 100 L CA -1.721 52.998 54.840 -0.201 0.000 0.803 100 L CB 0.640 42.623 42.059 -0.125 0.000 1.174 100 L HN 0.471 nan 8.230 nan 0.000 0.443 101 P HA -0.180 nan 4.420 nan 0.000 0.216 101 P C 1.184 178.344 177.300 -0.234 0.000 1.150 101 P CA 1.768 64.524 63.100 -0.573 0.000 0.843 101 P CB 0.258 31.609 31.700 -0.582 0.000 0.787 102 A N -0.951 121.767 122.820 -0.171 0.000 2.076 102 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 102 A C 1.210 178.754 177.584 -0.068 0.000 1.160 102 A CA 1.320 53.301 52.037 -0.093 0.000 0.653 102 A CB -0.748 18.208 19.000 -0.074 0.000 0.801 102 A HN 0.245 nan 8.150 nan 0.000 0.455 106 E N 0.000 120.185 120.200 -0.025 0.000 2.725 106 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 106 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 106 E CB 0.000 29.694 29.700 -0.009 0.000 0.812 106 E HN 0.000 nan 8.360 nan 0.000 0.440