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 2x3d_1_H DATA FIRST_RESID 0 DATA SEQUENCE GMAIRRLVLD VLKPIRGTSI VDLAERISKL DGVEGVNISV TDMDVETMGL DATA SEQUENCE MIIIEGTSLN FDDIRKMLEE EGCAIHSIDE VVSGNRIIEG K 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 0 G C 0.000 174.902 174.900 0.003 0.000 0.946 0 G CA 0.000 45.101 45.100 0.002 0.000 0.502 1 M N 1.251 120.852 119.600 0.002 0.000 2.465 1 M HA 0.410 4.895 4.480 0.008 0.000 0.249 1 M C 1.739 178.042 176.300 0.005 0.000 1.130 1 M CA 0.902 56.205 55.300 0.004 0.000 1.067 1 M CB -0.629 31.973 32.600 0.003 0.000 1.394 1 M HN 1.537 nan 8.290 nan 0.000 0.483 2 A N 1.063 123.885 122.820 0.003 0.000 5.581 2 A HA -0.240 4.085 4.320 0.008 0.000 0.286 2 A C 0.277 177.862 177.584 0.001 0.000 2.048 2 A CA 0.567 52.605 52.037 0.003 0.000 0.715 2 A CB -1.611 17.395 19.000 0.009 0.000 1.192 2 A HN 0.305 nan 8.150 nan 0.000 0.364 3 I N 1.669 122.242 120.570 0.005 0.000 2.496 3 I HA 0.277 4.452 4.170 0.008 0.000 0.285 3 I C 1.532 177.654 176.117 0.007 0.000 1.080 3 I CA 0.488 61.789 61.300 0.002 0.000 1.404 3 I CB 0.764 38.770 38.000 0.009 0.000 1.403 3 I HN 0.619 nan 8.210 nan 0.000 0.539 4 R N 4.396 124.896 120.500 0.001 0.000 2.276 4 R HA 0.261 4.606 4.340 0.008 0.000 0.195 4 R C 0.624 176.927 176.300 0.006 0.000 0.908 4 R CA 0.178 56.281 56.100 0.004 0.000 1.083 4 R CB 0.545 30.845 30.300 0.000 0.000 1.182 4 R HN 0.525 nan 8.270 nan 0.000 0.608 5 R N 0.540 121.041 120.500 0.000 0.000 2.564 5 R HA 0.482 4.827 4.340 0.008 0.000 0.284 5 R C -1.509 174.789 176.300 -0.004 0.000 1.031 5 R CA -0.452 55.650 56.100 0.003 0.000 0.904 5 R CB 1.350 31.649 30.300 -0.001 0.000 1.199 5 R HN -0.066 nan 8.270 nan 0.000 0.443 6 L N 4.189 125.420 121.223 0.012 0.000 2.356 6 L HA 0.531 4.876 4.340 0.008 0.000 0.277 6 L C -0.839 176.045 176.870 0.023 0.000 0.996 6 L CA -1.071 53.776 54.840 0.012 0.000 0.822 6 L CB 2.312 44.406 42.059 0.060 0.000 1.256 6 L HN 0.304 nan 8.230 nan 0.000 0.413 7 V N 5.147 125.067 119.914 0.010 0.000 2.334 7 V HA 0.447 4.572 4.120 0.008 0.000 0.281 7 V C -0.104 176.008 176.094 0.030 0.000 1.016 7 V CA -0.350 61.962 62.300 0.020 0.000 0.832 7 V CB 1.536 33.364 31.823 0.009 0.000 0.999 7 V HN 0.503 nan 8.190 nan 0.000 0.439 8 L N 3.655 124.909 121.223 0.051 0.000 2.322 8 L HA 0.607 4.952 4.340 0.008 0.000 0.281 8 L C -0.485 176.425 176.870 0.067 0.000 1.014 8 L CA -0.598 54.284 54.840 0.070 0.000 0.815 8 L CB 2.065 44.186 42.059 0.103 0.000 1.247 8 L HN 0.467 nan 8.230 nan 0.000 0.421 9 D N 2.792 123.239 120.400 0.078 0.000 2.359 9 D HA 0.407 5.052 4.640 0.008 0.000 0.230 9 D C -0.969 175.402 176.300 0.117 0.000 1.118 9 D CA -0.084 53.976 54.000 0.100 0.000 0.844 9 D CB 1.423 42.309 40.800 0.143 0.000 1.059 9 D HN 0.072 nan 8.370 nan 0.000 0.493 10 V N 4.692 124.655 119.914 0.082 0.000 2.680 10 V HA 0.417 4.542 4.120 0.008 0.000 0.309 10 V C 0.159 176.279 176.094 0.044 0.000 1.052 10 V CA -0.869 61.473 62.300 0.070 0.000 0.908 10 V CB 1.979 33.833 31.823 0.051 0.000 1.001 10 V HN 0.442 nan 8.190 nan 0.000 0.431 11 L N 4.374 125.620 121.223 0.039 0.000 2.295 11 L HA 0.636 4.981 4.340 0.008 0.000 0.285 11 L C -0.142 176.734 176.870 0.010 0.000 1.035 11 L CA -0.227 54.620 54.840 0.012 0.000 0.806 11 L CB 1.435 43.497 42.059 0.004 0.000 1.214 11 L HN 0.573 nan 8.230 nan 0.000 0.426 12 K N 4.283 124.685 120.400 0.003 0.000 2.464 12 K HA 0.532 4.858 4.320 0.008 0.000 0.253 12 K C -2.691 173.907 176.600 -0.002 0.000 0.933 12 K CA -1.916 54.372 56.287 0.002 0.000 0.801 12 K CB 2.584 35.086 32.500 0.003 0.000 1.271 12 K HN 0.108 nan 8.250 nan 0.000 0.430 13 P HA 0.017 nan 4.420 nan 0.000 0.265 13 P C 0.600 177.898 177.300 -0.004 0.000 1.193 13 P CA 0.125 63.223 63.100 -0.004 0.000 0.765 13 P CB 0.441 32.139 31.700 -0.003 0.000 0.823 14 I N 2.391 122.958 120.570 -0.005 0.000 2.502 14 I HA -0.232 3.943 4.170 0.008 0.000 0.258 14 I C 0.918 177.033 176.117 -0.003 0.000 1.172 14 I CA 1.414 62.712 61.300 -0.004 0.000 1.430 14 I CB 0.025 38.022 38.000 -0.005 0.000 1.086 14 I HN 0.431 nan 8.210 nan 0.000 0.440 15 R N -1.141 119.357 120.500 -0.003 0.000 2.774 15 R HA 0.762 5.107 4.340 0.008 0.000 0.272 15 R C -0.188 176.111 176.300 -0.002 0.000 1.000 15 R CA -0.334 55.764 56.100 -0.002 0.000 0.906 15 R CB 1.305 31.604 30.300 -0.002 0.000 1.227 15 R HN -0.002 nan 8.270 nan 0.000 0.468 16 G N 0.186 108.985 108.800 -0.002 0.000 2.249 16 G HA2 -0.030 3.935 3.960 0.008 0.000 0.089 16 G HA3 -0.030 3.935 3.960 0.008 0.000 0.089 16 G C -1.122 173.777 174.900 -0.002 0.000 1.206 16 G CA -0.421 44.677 45.100 -0.002 0.000 1.190 16 G HN 0.654 nan 8.290 nan 0.000 0.454 17 T N 2.325 116.878 114.554 -0.002 0.000 2.817 17 T HA 0.477 4.832 4.350 0.008 0.000 0.295 17 T C 1.071 175.770 174.700 -0.001 0.000 0.958 17 T CA 0.785 62.884 62.100 -0.002 0.000 1.157 17 T CB 0.672 69.538 68.868 -0.003 0.000 0.898 17 T HN 1.403 nan 8.240 nan 0.000 0.536 18 S N 3.453 119.152 115.700 -0.001 0.000 2.573 18 S HA 0.088 4.563 4.470 0.008 0.000 0.277 18 S C 1.692 176.292 174.600 0.001 0.000 1.346 18 S CA -0.718 57.482 58.200 0.000 0.000 1.034 18 S CB -0.021 63.179 63.200 0.000 0.000 0.879 18 S HN 0.729 nan 8.310 nan 0.000 0.528 19 I N 0.318 120.890 120.570 0.002 0.000 2.614 19 I HA -0.022 4.153 4.170 0.008 0.000 0.258 19 I C 1.615 177.734 176.117 0.003 0.000 1.189 19 I CA 0.746 62.048 61.300 0.003 0.000 1.462 19 I CB -0.509 37.493 38.000 0.004 0.000 1.092 19 I HN 0.459 nan 8.210 nan 0.000 0.442 20 V N 2.082 121.997 119.914 0.003 0.000 2.270 20 V HA -0.228 3.897 4.120 0.008 0.000 0.245 20 V C 2.290 178.386 176.094 0.002 0.000 1.043 20 V CA 2.296 64.597 62.300 0.003 0.000 1.014 20 V CB -0.822 31.002 31.823 0.002 0.000 0.645 20 V HN 0.446 nan 8.190 nan 0.000 0.447 21 D N -0.106 120.294 120.400 0.001 0.000 2.144 21 D HA -0.153 4.492 4.640 0.008 0.000 0.199 21 D C 1.987 178.287 176.300 0.000 0.000 0.984 21 D CA 1.136 55.136 54.000 0.000 0.000 0.834 21 D CB -0.141 40.658 40.800 -0.001 0.000 0.955 21 D HN 0.318 nan 8.370 nan 0.000 0.465 22 L N 1.077 122.300 121.223 0.001 0.000 2.056 22 L HA -0.045 4.300 4.340 0.008 0.000 0.207 22 L C 2.200 179.072 176.870 0.003 0.000 1.078 22 L CA 1.619 56.459 54.840 0.001 0.000 0.749 22 L CB -0.771 41.289 42.059 0.002 0.000 0.901 22 L HN -0.055 nan 8.230 nan 0.000 0.433 23 A N -0.828 121.994 122.820 0.004 0.000 1.902 23 A HA -0.267 4.059 4.320 0.008 0.000 0.217 23 A C 2.318 179.905 177.584 0.005 0.000 1.181 23 A CA 1.776 53.817 52.037 0.006 0.000 0.623 23 A CB -0.709 18.295 19.000 0.007 0.000 0.818 23 A HN 0.621 nan 8.150 nan 0.000 0.443 24 E N -0.295 119.907 120.200 0.003 0.000 2.051 24 E HA -0.213 4.142 4.350 0.008 0.000 0.192 24 E C 2.278 178.879 176.600 0.002 0.000 0.991 24 E CA 1.105 57.507 56.400 0.003 0.000 0.799 24 E CB -0.142 29.559 29.700 0.002 0.000 0.748 24 E HN 0.575 nan 8.360 nan 0.000 0.449 25 R N 0.174 120.674 120.500 0.000 0.000 2.080 25 R HA -0.148 4.197 4.340 0.008 0.000 0.236 25 R C 2.573 178.872 176.300 -0.001 0.000 1.137 25 R CA 1.826 57.925 56.100 -0.001 0.000 0.943 25 R CB -0.475 29.823 30.300 -0.004 0.000 0.846 25 R HN 0.320 nan 8.270 nan 0.000 0.431 26 I N 0.886 121.457 120.570 0.001 0.000 2.208 26 I HA -0.300 3.875 4.170 0.008 0.000 0.245 26 I C 2.510 178.631 176.117 0.007 0.000 1.097 26 I CA 1.648 62.950 61.300 0.004 0.000 1.363 26 I CB -0.428 37.577 38.000 0.008 0.000 1.051 26 I HN 0.260 nan 8.210 nan 0.000 0.413 27 S N 0.504 116.208 115.700 0.007 0.000 2.469 27 S HA -0.138 4.337 4.470 0.008 0.000 0.238 27 S C 1.750 176.354 174.600 0.006 0.000 0.998 27 S CA 0.770 58.974 58.200 0.008 0.000 0.957 27 S CB -0.353 62.851 63.200 0.007 0.000 0.764 27 S HN 0.454 nan 8.310 nan 0.000 0.514 28 K N 0.456 120.858 120.400 0.004 0.000 2.426 28 K HA 0.301 4.626 4.320 0.008 0.000 0.193 28 K C 0.165 176.767 176.600 0.003 0.000 1.028 28 K CA -0.124 56.165 56.287 0.003 0.000 1.047 28 K CB -0.124 32.377 32.500 0.001 0.000 0.821 28 K HN 0.415 nan 8.250 nan 0.000 0.513 29 L N 1.969 123.194 121.223 0.004 0.000 2.467 29 L HA 0.005 4.351 4.340 0.008 0.000 0.270 29 L C 0.233 177.107 176.870 0.007 0.000 1.205 29 L CA -0.264 54.579 54.840 0.004 0.000 0.828 29 L CB 0.233 42.295 42.059 0.005 0.000 1.101 29 L HN 0.065 nan 8.230 nan 0.000 0.479 30 D N 1.778 122.182 120.400 0.007 0.000 2.450 30 D HA 0.185 4.830 4.640 0.008 0.000 0.247 30 D C 1.023 177.331 176.300 0.012 0.000 1.162 30 D CA 1.370 55.375 54.000 0.008 0.000 0.879 30 D CB 1.169 41.973 40.800 0.008 0.000 1.163 30 D HN 0.797 nan 8.370 nan 0.000 0.472 31 G N 1.406 110.213 108.800 0.012 0.000 2.241 31 G HA2 -0.277 3.688 3.960 0.008 0.000 0.244 31 G HA3 -0.277 3.688 3.960 0.008 0.000 0.244 31 G C 0.427 175.336 174.900 0.015 0.000 0.998 31 G CA 0.104 45.212 45.100 0.014 0.000 0.621 31 G HN 0.534 nan 8.290 nan 0.000 0.519 32 V N 1.342 121.266 119.914 0.015 0.000 2.508 32 V HA 0.332 4.458 4.120 0.008 0.000 0.281 32 V C 1.218 177.320 176.094 0.012 0.000 1.041 32 V CA 1.035 63.344 62.300 0.016 0.000 1.016 32 V CB 1.365 33.197 31.823 0.016 0.000 0.984 32 V HN 0.501 nan 8.190 nan 0.000 0.478 33 E N 2.962 123.169 120.200 0.012 0.000 2.447 33 E HA 0.344 4.699 4.350 0.008 0.000 0.204 33 E C 0.765 177.371 176.600 0.010 0.000 0.977 33 E CA 0.421 56.827 56.400 0.010 0.000 0.950 33 E CB 1.167 30.872 29.700 0.009 0.000 0.975 33 E HN 0.842 nan 8.360 nan 0.000 0.496 34 G N 0.489 109.296 108.800 0.011 0.000 2.655 34 G HA2 0.431 4.396 3.960 0.008 0.000 0.296 34 G HA3 0.431 4.396 3.960 0.008 0.000 0.296 34 G C -1.510 173.398 174.900 0.014 0.000 1.485 34 G CA -0.538 44.569 45.100 0.011 0.000 0.869 34 G HN -0.044 nan 8.290 nan 0.000 0.540 35 V N 1.744 121.666 119.914 0.013 0.000 2.709 35 V HA 0.620 4.745 4.120 0.008 0.000 0.308 35 V C -0.768 175.334 176.094 0.013 0.000 1.062 35 V CA -1.186 61.123 62.300 0.015 0.000 0.901 35 V CB 2.068 33.900 31.823 0.015 0.000 1.003 35 V HN 0.754 nan 8.190 nan 0.000 0.425 36 N N 4.468 123.177 118.700 0.015 0.000 2.483 36 N HA 0.512 5.258 4.740 0.008 0.000 0.267 36 N C -1.387 174.132 175.510 0.015 0.000 0.998 36 N CA -0.330 52.728 53.050 0.013 0.000 0.918 36 N CB 1.514 40.008 38.487 0.012 0.000 1.215 36 N HN 0.677 nan 8.380 nan 0.000 0.500 37 I N 2.332 122.910 120.570 0.013 0.000 2.339 37 I HA 0.268 4.443 4.170 0.008 0.000 0.290 37 I C 0.068 176.192 176.117 0.011 0.000 0.994 37 I CA -0.564 60.744 61.300 0.014 0.000 1.191 37 I CB 1.569 39.576 38.000 0.013 0.000 1.343 37 I HN 0.483 nan 8.210 nan 0.000 0.458 38 S N 4.969 120.676 115.700 0.012 0.000 2.548 38 S HA 0.619 5.094 4.470 0.008 0.000 0.286 38 S C -0.702 173.904 174.600 0.010 0.000 1.098 38 S CA -0.845 57.361 58.200 0.010 0.000 0.930 38 S CB 2.010 65.216 63.200 0.009 0.000 1.070 38 S HN 0.223 nan 8.310 nan 0.000 0.480 39 V N 3.206 123.124 119.914 0.007 0.000 2.455 39 V HA 0.263 4.389 4.120 0.008 0.000 0.273 39 V C 1.695 177.791 176.094 0.005 0.000 1.045 39 V CA 0.408 62.711 62.300 0.005 0.000 0.976 39 V CB 0.484 32.308 31.823 0.002 0.000 0.993 39 V HN 1.202 nan 8.190 nan 0.000 0.475 40 T N 0.360 114.917 114.554 0.004 0.000 3.021 40 T HA 0.134 4.489 4.350 0.008 0.000 0.245 40 T C 0.288 174.988 174.700 -0.001 0.000 1.028 40 T CA 0.659 62.761 62.100 0.004 0.000 1.139 40 T CB 0.205 69.078 68.868 0.008 0.000 0.884 40 T HN 0.748 nan 8.240 nan 0.000 0.457 41 D N 0.677 121.074 120.400 -0.005 0.000 2.692 41 D HA 0.472 5.117 4.640 0.008 0.000 0.290 41 D C -1.032 175.262 176.300 -0.011 0.000 1.281 41 D CA -0.941 53.054 54.000 -0.009 0.000 0.804 41 D CB 1.065 41.858 40.800 -0.012 0.000 1.331 41 D HN 0.542 nan 8.370 nan 0.000 0.432 42 M N -0.901 118.692 119.600 -0.012 0.000 2.322 42 M HA 0.494 4.979 4.480 0.008 0.000 0.285 42 M C -1.732 174.560 176.300 -0.013 0.000 1.119 42 M CA -0.812 54.481 55.300 -0.013 0.000 0.953 42 M CB 2.776 35.371 32.600 -0.009 0.000 1.701 42 M HN 0.082 nan 8.290 nan 0.000 0.479 43 D N 1.832 122.222 120.400 -0.016 0.000 2.376 43 D HA 0.201 4.846 4.640 0.008 0.000 0.268 43 D C 1.596 177.890 176.300 -0.011 0.000 1.252 43 D CA 0.093 54.084 54.000 -0.015 0.000 1.041 43 D CB 1.149 41.938 40.800 -0.018 0.000 1.109 43 D HN 0.644 nan 8.370 nan 0.000 0.552 44 V N -1.597 118.311 119.914 -0.010 0.000 2.427 44 V HA -0.140 3.985 4.120 0.008 0.000 0.248 44 V C 1.574 177.664 176.094 -0.007 0.000 1.051 44 V CA 2.066 64.361 62.300 -0.008 0.000 1.048 44 V CB -0.766 31.053 31.823 -0.007 0.000 0.666 44 V HN 0.699 nan 8.190 nan 0.000 0.456 45 E N 1.328 121.523 120.200 -0.009 0.000 2.572 45 E HA 0.184 4.539 4.350 0.008 0.000 0.220 45 E C 0.716 177.311 176.600 -0.009 0.000 0.945 45 E CA 0.511 56.906 56.400 -0.008 0.000 1.070 45 E CB 0.544 30.240 29.700 -0.007 0.000 1.090 45 E HN 0.682 nan 8.360 nan 0.000 0.506 46 T N -1.288 113.259 114.554 -0.012 0.000 2.906 46 T HA 0.613 4.969 4.350 0.008 0.000 0.295 46 T C -0.618 174.073 174.700 -0.014 0.000 1.061 46 T CA -0.848 61.244 62.100 -0.013 0.000 1.000 46 T CB 2.145 71.002 68.868 -0.019 0.000 1.103 46 T HN 0.103 nan 8.240 nan 0.000 0.486 47 M N 2.032 121.625 119.600 -0.012 0.000 2.311 47 M HA 0.593 5.078 4.480 0.008 0.000 0.325 47 M C 0.024 176.317 176.300 -0.011 0.000 1.061 47 M CA -0.496 54.798 55.300 -0.010 0.000 0.957 47 M CB 1.430 34.028 32.600 -0.004 0.000 1.646 47 M HN 1.038 nan 8.290 nan 0.000 0.434 48 G N 5.941 114.733 108.800 -0.013 0.000 2.320 48 G HA2 0.612 4.577 3.960 0.008 0.000 0.300 48 G HA3 0.612 4.577 3.960 0.008 0.000 0.300 48 G C -1.180 173.721 174.900 0.002 0.000 1.126 48 G CA -0.512 44.581 45.100 -0.012 0.000 0.896 48 G HN 0.686 nan 8.290 nan 0.000 0.436 49 L N 2.084 123.314 121.223 0.012 0.000 2.362 49 L HA 0.535 4.880 4.340 0.008 0.000 0.271 49 L C -0.327 176.560 176.870 0.028 0.000 1.002 49 L CA -1.077 53.774 54.840 0.018 0.000 0.818 49 L CB 2.510 44.580 42.059 0.018 0.000 1.298 49 L HN 0.399 nan 8.230 nan 0.000 0.420 50 M N 4.224 123.839 119.600 0.025 0.000 2.066 50 M HA 0.476 4.961 4.480 0.008 0.000 0.340 50 M C -0.939 175.378 176.300 0.028 0.000 1.053 50 M CA -0.035 55.283 55.300 0.030 0.000 0.983 50 M CB 0.628 33.243 32.600 0.025 0.000 1.520 50 M HN 0.320 nan 8.290 nan 0.000 0.428 51 I N 6.621 127.212 120.570 0.035 0.000 2.328 51 I HA 0.352 4.528 4.170 0.008 0.000 0.287 51 I C -0.671 175.468 176.117 0.036 0.000 1.012 51 I CA -0.364 60.956 61.300 0.034 0.000 1.195 51 I CB 0.633 38.657 38.000 0.040 0.000 1.350 51 I HN 0.603 nan 8.210 nan 0.000 0.464 52 I N 7.612 128.199 120.570 0.028 0.000 2.312 52 I HA 0.405 4.580 4.170 0.008 0.000 0.290 52 I C -0.193 175.940 176.117 0.027 0.000 1.008 52 I CA -0.408 60.908 61.300 0.026 0.000 1.226 52 I CB 1.063 39.074 38.000 0.018 0.000 1.371 52 I HN 0.393 nan 8.210 nan 0.000 0.468 53 I N 6.332 126.921 120.570 0.033 0.000 2.378 53 I HA 0.407 4.582 4.170 0.008 0.000 0.291 53 I C -0.160 175.973 176.117 0.027 0.000 0.992 53 I CA -0.530 60.790 61.300 0.033 0.000 1.154 53 I CB 1.555 39.584 38.000 0.048 0.000 1.315 53 I HN 0.552 nan 8.210 nan 0.000 0.448 54 E N 3.811 124.023 120.200 0.021 0.000 2.256 54 E HA 0.807 5.162 4.350 0.008 0.000 0.267 54 E C -0.175 176.435 176.600 0.017 0.000 0.892 54 E CA -0.724 55.686 56.400 0.017 0.000 0.775 54 E CB 2.992 32.699 29.700 0.012 0.000 1.207 54 E HN 0.858 nan 8.360 nan 0.000 0.420 55 G N 0.603 109.412 108.800 0.015 0.000 2.441 55 G HA2 0.229 4.194 3.960 0.008 0.000 0.225 55 G HA3 0.229 4.194 3.960 0.008 0.000 0.225 55 G C -1.291 173.617 174.900 0.013 0.000 1.200 55 G CA -0.536 44.572 45.100 0.014 0.000 0.947 55 G HN 0.372 nan 8.290 nan 0.000 0.484 56 T N 1.034 115.596 114.554 0.013 0.000 2.881 56 T HA 0.545 4.900 4.350 0.008 0.000 0.290 56 T C 0.451 175.161 174.700 0.015 0.000 1.000 56 T CA 0.619 62.726 62.100 0.012 0.000 0.978 56 T CB 1.309 70.183 68.868 0.009 0.000 0.997 56 T HN 2.221 nan 8.240 nan 0.000 0.443 57 S N 2.104 117.813 115.700 0.015 0.000 3.336 57 S HA -0.183 4.292 4.470 0.008 0.000 0.362 57 S C 0.212 174.829 174.600 0.028 0.000 0.941 57 S CA 0.077 58.289 58.200 0.020 0.000 1.297 57 S CB -2.041 61.169 63.200 0.016 0.000 0.915 57 S HN 0.677 nan 8.310 nan 0.000 0.527 58 L N 1.314 122.559 121.223 0.035 0.000 2.499 58 L HA 0.203 4.548 4.340 0.008 0.000 0.273 58 L C 1.126 178.040 176.870 0.073 0.000 1.195 58 L CA -0.071 54.800 54.840 0.052 0.000 0.882 58 L CB 0.177 42.272 42.059 0.061 0.000 1.133 58 L HN 0.495 nan 8.230 nan 0.000 0.483 59 N N 2.762 121.504 118.700 0.069 0.000 2.469 59 N HA -0.010 4.735 4.740 0.008 0.000 0.239 59 N C 0.510 176.086 175.510 0.110 0.000 1.053 59 N CA -0.146 52.951 53.050 0.078 0.000 0.937 59 N CB 0.543 39.053 38.487 0.038 0.000 1.163 59 N HN 0.500 nan 8.380 nan 0.000 0.509 60 F N 3.927 123.877 119.950 -0.000 0.000 2.171 60 F HA -0.134 4.394 4.527 0.000 0.000 0.300 60 F C 1.450 177.251 175.800 0.000 0.000 1.090 60 F CA 1.392 59.392 58.000 -0.000 0.000 1.293 60 F CB 0.185 39.185 39.000 -0.001 0.000 1.013 60 F HN 0.425 nan 8.300 nan 0.000 0.486 61 D N 0.476 120.829 120.400 -0.080 0.000 2.104 61 D HA -0.200 4.445 4.640 0.008 0.000 0.194 61 D C 1.905 178.099 176.300 -0.178 0.000 0.994 61 D CA 1.740 55.640 54.000 -0.166 0.000 0.830 61 D CB -0.555 40.221 40.800 -0.040 0.000 0.959 61 D HN 0.327 nan 8.370 nan 0.000 0.452 62 D N 0.232 120.574 120.400 -0.097 0.000 2.117 62 D HA -0.083 4.562 4.640 0.008 0.000 0.197 62 D C 2.359 178.595 176.300 -0.107 0.000 0.987 62 D CA 0.396 54.349 54.000 -0.078 0.000 0.829 62 D CB -0.285 40.494 40.800 -0.035 0.000 0.961 62 D HN 0.276 nan 8.370 nan 0.000 0.460 63 I N 0.740 121.236 120.570 -0.123 0.000 2.179 63 I HA -0.249 3.927 4.170 0.008 0.000 0.242 63 I C 2.642 178.641 176.117 -0.197 0.000 1.088 63 I CA 0.922 62.152 61.300 -0.117 0.000 1.357 63 I CB -0.202 37.769 38.000 -0.049 0.000 1.051 63 I HN -0.053 nan 8.210 nan 0.000 0.409 64 R N 1.640 121.900 120.500 -0.399 0.000 2.091 64 R HA -0.243 4.102 4.340 0.008 0.000 0.238 64 R C 2.314 178.492 176.300 -0.204 0.000 1.136 64 R CA 1.849 57.717 56.100 -0.386 0.000 0.959 64 R CB -0.262 29.656 30.300 -0.637 0.000 0.856 64 R HN 0.221 nan 8.270 nan 0.000 0.437 65 K N 0.368 120.664 120.400 -0.174 0.000 2.032 65 K HA -0.208 4.117 4.320 0.008 0.000 0.209 65 K C 2.231 178.786 176.600 -0.075 0.000 1.048 65 K CA 1.965 58.190 56.287 -0.103 0.000 0.927 65 K CB -0.162 32.288 32.500 -0.084 0.000 0.712 65 K HN 0.274 nan 8.250 nan 0.000 0.441 66 M N 0.755 120.311 119.600 -0.073 0.000 2.117 66 M HA -0.167 4.318 4.480 0.008 0.000 0.262 66 M C 1.777 178.053 176.300 -0.041 0.000 1.065 66 M CA 1.439 56.710 55.300 -0.048 0.000 1.114 66 M CB -0.004 32.572 32.600 -0.041 0.000 1.361 66 M HN 0.150 nan 8.290 nan 0.000 0.408 67 L N -0.058 121.134 121.223 -0.051 0.000 2.046 67 L HA -0.204 4.141 4.340 0.008 0.000 0.208 67 L C 2.323 179.175 176.870 -0.029 0.000 1.077 67 L CA 1.517 56.337 54.840 -0.034 0.000 0.747 67 L CB -0.808 41.231 42.059 -0.034 0.000 0.896 67 L HN 0.385 nan 8.230 nan 0.000 0.432 68 E N 0.124 120.300 120.200 -0.040 0.000 2.051 68 E HA -0.249 4.106 4.350 0.008 0.000 0.192 68 E C 2.080 178.666 176.600 -0.022 0.000 0.991 68 E CA 1.337 57.719 56.400 -0.029 0.000 0.799 68 E CB -0.080 29.598 29.700 -0.037 0.000 0.748 68 E HN 0.508 nan 8.360 nan 0.000 0.449 69 E N 0.512 120.696 120.200 -0.026 0.000 2.160 69 E HA -0.173 4.182 4.350 0.008 0.000 0.195 69 E C 1.438 178.029 176.600 -0.015 0.000 0.991 69 E CA 0.744 57.132 56.400 -0.020 0.000 0.810 69 E CB 0.093 29.780 29.700 -0.022 0.000 0.742 69 E HN 0.168 nan 8.360 nan 0.000 0.466 70 E N -0.593 119.598 120.200 -0.015 0.000 2.476 70 E HA 0.046 4.401 4.350 0.008 0.000 0.191 70 E C 0.957 177.553 176.600 -0.007 0.000 1.064 70 E CA 0.516 56.910 56.400 -0.010 0.000 0.866 70 E CB 0.775 30.469 29.700 -0.009 0.000 0.952 70 E HN 0.381 nan 8.360 nan 0.000 0.492 71 G N 0.798 109.593 108.800 -0.008 0.000 2.141 71 G HA2 -0.289 3.677 3.960 0.008 0.000 0.242 71 G HA3 -0.289 3.677 3.960 0.008 0.000 0.242 71 G C 0.441 175.340 174.900 -0.002 0.000 0.982 71 G CA 0.215 45.312 45.100 -0.005 0.000 0.662 71 G HN 0.332 nan 8.290 nan 0.000 0.527 72 C N 0.528 119.827 119.300 -0.002 0.000 2.351 72 C HA 0.923 5.388 4.460 0.008 0.000 0.359 72 C C 0.893 175.888 174.990 0.008 0.000 1.193 72 C CA 0.172 59.193 59.018 0.004 0.000 2.270 72 C CB 1.202 28.946 27.740 0.005 0.000 2.369 72 C HN 1.253 nan 8.230 nan 0.000 0.553 73 A N 1.655 124.488 122.820 0.022 0.000 2.355 73 A HA 0.782 5.107 4.320 0.008 0.000 0.317 73 A C -0.720 176.901 177.584 0.060 0.000 1.094 73 A CA -0.444 51.615 52.037 0.036 0.000 0.764 73 A CB 0.463 19.489 19.000 0.042 0.000 1.230 73 A HN 0.817 nan 8.150 nan 0.000 0.448 74 I N 3.506 124.116 120.570 0.067 0.000 2.322 74 I HA 0.088 4.263 4.170 0.008 0.000 0.292 74 I C 1.487 177.676 176.117 0.119 0.000 1.060 74 I CA -0.095 61.262 61.300 0.096 0.000 1.309 74 I CB 0.592 38.656 38.000 0.108 0.000 1.415 74 I HN 0.981 nan 8.210 nan 0.000 0.492 75 H N 4.752 123.843 119.070 0.035 0.000 2.403 75 H HA 0.041 4.602 4.556 0.008 0.000 0.298 75 H C 0.423 175.770 175.328 0.031 0.000 1.059 75 H CA 0.741 56.806 56.048 0.028 0.000 1.363 75 H CB 0.771 30.545 29.762 0.020 0.000 1.410 75 H HN 0.558 nan 8.280 nan 0.000 0.528 76 S N -0.216 115.457 115.700 -0.045 0.000 2.548 76 S HA 0.298 4.773 4.470 0.008 0.000 0.278 76 S C -1.201 173.397 174.600 -0.004 0.000 1.150 76 S CA -0.792 57.347 58.200 -0.101 0.000 0.907 76 S CB 0.876 63.981 63.200 -0.159 0.000 1.108 76 S HN 0.251 nan 8.310 nan 0.000 0.459 77 I N 4.579 125.137 120.570 -0.019 0.000 2.294 77 I HA 0.263 4.438 4.170 0.008 0.000 0.295 77 I C 0.362 176.454 176.117 -0.042 0.000 1.098 77 I CA -0.422 60.862 61.300 -0.027 0.000 1.277 77 I CB 0.774 38.718 38.000 -0.094 0.000 1.434 77 I HN 0.630 nan 8.210 nan 0.000 0.498 78 D N 4.165 124.553 120.400 -0.019 0.000 2.194 78 D HA -0.039 4.606 4.640 0.008 0.000 0.204 78 D C 0.671 176.955 176.300 -0.027 0.000 0.964 78 D CA 1.131 55.120 54.000 -0.018 0.000 0.846 78 D CB 0.431 41.233 40.800 0.002 0.000 0.962 78 D HN 0.638 nan 8.370 nan 0.000 0.490 79 E N -0.255 119.925 120.200 -0.032 0.000 2.363 79 E HA 0.408 4.763 4.350 0.008 0.000 0.281 79 E C -1.977 174.591 176.600 -0.053 0.000 0.953 79 E CA -0.621 55.757 56.400 -0.037 0.000 0.778 79 E CB 2.480 32.167 29.700 -0.021 0.000 1.220 79 E HN -0.189 nan 8.360 nan 0.000 0.431 80 V N 4.210 124.085 119.914 -0.063 0.000 2.760 80 V HA 0.660 4.785 4.120 0.008 0.000 0.309 80 V C -1.694 174.368 176.094 -0.052 0.000 1.077 80 V CA -0.384 61.871 62.300 -0.074 0.000 0.910 80 V CB 1.913 33.660 31.823 -0.126 0.000 1.008 80 V HN 0.543 nan 8.190 nan 0.000 0.424 81 V N 5.363 125.253 119.914 -0.039 0.000 2.540 81 V HA 0.777 4.902 4.120 0.008 0.000 0.302 81 V C -0.075 176.005 176.094 -0.025 0.000 1.035 81 V CA -0.191 62.092 62.300 -0.027 0.000 0.873 81 V CB 1.831 33.643 31.823 -0.017 0.000 0.992 81 V HN 0.984 nan 8.190 nan 0.000 0.428 82 S N 2.426 118.112 115.700 -0.023 0.000 2.549 82 S HA 0.953 5.428 4.470 0.008 0.000 0.280 82 S C -0.138 174.455 174.600 -0.012 0.000 1.109 82 S CA 0.517 58.706 58.200 -0.018 0.000 0.905 82 S CB 1.715 64.900 63.200 -0.024 0.000 1.081 82 S HN 1.937 nan 8.310 nan 0.000 0.477 83 G N 3.584 112.379 108.800 -0.008 0.000 2.352 83 G HA2 -0.112 3.853 3.960 0.008 0.000 0.324 83 G HA3 -0.112 3.853 3.960 0.008 0.000 0.324 83 G C -0.091 174.807 174.900 -0.003 0.000 1.249 83 G CA -0.107 44.990 45.100 -0.006 0.000 1.053 83 G HN 0.588 nan 8.290 nan 0.000 0.492 84 N N 0.710 119.409 118.700 -0.003 0.000 2.270 84 N HA 0.054 4.799 4.740 0.008 0.000 0.181 84 N C 1.188 176.697 175.510 -0.001 0.000 1.016 84 N CA 1.785 54.834 53.050 -0.002 0.000 0.870 84 N CB -0.211 38.275 38.487 -0.002 0.000 0.979 84 N HN 0.855 nan 8.380 nan 0.000 0.431 85 R N -0.582 119.917 120.500 -0.003 0.000 2.808 85 R HA 0.445 4.790 4.340 0.008 0.000 0.272 85 R C -0.795 175.502 176.300 -0.004 0.000 0.995 85 R CA -0.796 55.303 56.100 -0.002 0.000 0.917 85 R CB 1.212 31.511 30.300 -0.002 0.000 1.217 85 R HN -0.271 nan 8.270 nan 0.000 0.471 86 I N 2.888 123.456 120.570 -0.003 0.000 2.587 86 I HA 0.047 4.222 4.170 0.008 0.000 0.284 86 I C 0.246 176.360 176.117 -0.005 0.000 1.134 86 I CA -0.076 61.222 61.300 -0.004 0.000 1.410 86 I CB -0.112 37.886 38.000 -0.002 0.000 1.392 86 I HN 0.531 nan 8.210 nan 0.000 0.545 87 I N 6.403 126.969 120.570 -0.007 0.000 2.392 87 I HA 0.280 4.455 4.170 0.008 0.000 0.295 87 I C 0.653 176.765 176.117 -0.007 0.000 0.985 87 I CA -0.681 60.615 61.300 -0.007 0.000 1.221 87 I CB 1.194 39.189 38.000 -0.009 0.000 1.366 87 I HN 0.441 nan 8.210 nan 0.000 0.467 88 E N 3.417 123.613 120.200 -0.006 0.000 2.283 88 E HA 0.449 4.804 4.350 0.008 0.000 0.271 88 E C 0.317 176.913 176.600 -0.007 0.000 1.031 88 E CA -0.388 56.009 56.400 -0.006 0.000 0.868 88 E CB 1.659 31.356 29.700 -0.004 0.000 1.094 88 E HN 0.757 nan 8.360 nan 0.000 0.401 89 G N 1.103 109.898 108.800 -0.007 0.000 2.653 89 G HA2 0.183 4.148 3.960 0.008 0.000 0.265 89 G HA3 0.183 4.148 3.960 0.008 0.000 0.265 89 G C 0.047 174.944 174.900 -0.006 0.000 1.237 89 G CA -0.193 44.902 45.100 -0.008 0.000 0.946 89 G HN 0.279 nan 8.290 nan 0.000 0.522 90 K N 0.000 120.396 120.400 -0.006 0.000 2.780 90 K HA 0.000 4.325 4.320 0.008 0.000 0.191 90 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 90 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 90 K HN 0.000 nan 8.250 nan 0.000 0.543