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 3ggm_1_D DATA FIRST_RESID 0 DATA SEQUENCE MNVPDMILYN GKITTLDPSQ PEVSAIAITD GLITAVGGDE LLNSATEKTK DATA SEQUENCE KIDLKRKRAI PGLNDSHIHV IRGLE 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 M HA 0.000 nan 4.480 nan 0.000 0.000 0 M C 0.000 176.297 176.300 -0.005 0.000 0.000 0 M CA 0.000 55.297 55.300 -0.004 0.000 0.000 0 M CB 0.000 32.596 32.600 -0.006 0.000 0.000 1 N N 3.270 121.967 118.700 -0.004 0.000 2.445 1 N HA 0.476 5.216 4.740 0.000 0.000 0.264 1 N C -0.840 174.667 175.510 -0.006 0.000 1.227 1 N CA -0.672 52.376 53.050 -0.004 0.000 0.963 1 N CB 0.728 39.213 38.487 -0.003 0.000 1.188 1 N HN 0.402 nan 8.380 nan 0.000 0.491 2 V N 1.752 121.663 119.914 -0.006 0.000 2.450 2 V HA 0.154 4.274 4.120 0.000 0.000 0.281 2 V C -1.580 174.511 176.094 -0.005 0.000 1.019 2 V CA -0.795 61.501 62.300 -0.008 0.000 1.062 2 V CB -0.202 31.616 31.823 -0.007 0.000 0.979 2 V HN 0.797 nan 8.190 nan 0.000 0.477 3 P HA 0.230 nan 4.420 nan 0.000 0.277 3 P C -0.024 177.276 177.300 0.000 0.000 1.240 3 P CA -0.392 62.707 63.100 -0.002 0.000 0.798 3 P CB 1.364 33.063 31.700 -0.002 0.000 0.979 4 D N 0.288 120.690 120.400 0.003 0.000 2.234 4 D HA 0.043 4.683 4.640 0.000 0.000 0.205 4 D C 0.787 177.093 176.300 0.009 0.000 0.962 4 D CA 1.651 55.654 54.000 0.005 0.000 0.855 4 D CB 0.127 40.931 40.800 0.006 0.000 0.951 4 D HN 0.300 nan 8.370 nan 0.000 0.500 5 M N 0.055 119.663 119.600 0.013 0.000 2.413 5 M HA 0.398 4.878 4.480 0.000 0.000 0.287 5 M C -2.300 174.018 176.300 0.030 0.000 1.186 5 M CA -0.341 54.972 55.300 0.023 0.000 0.927 5 M CB 2.455 35.069 32.600 0.023 0.000 1.715 5 M HN -0.245 nan 8.290 nan 0.000 0.478 6 I N 5.102 125.701 120.570 0.049 0.000 2.478 6 I HA 0.440 4.610 4.170 0.000 0.000 0.287 6 I C -1.588 174.622 176.117 0.155 0.000 1.042 6 I CA -0.689 60.654 61.300 0.071 0.000 1.067 6 I CB 1.855 39.872 38.000 0.027 0.000 1.233 6 I HN 0.581 nan 8.210 nan 0.000 0.431 7 L N 7.903 129.213 121.223 0.145 0.000 2.296 7 L HA 0.516 4.856 4.340 0.000 0.000 0.286 7 L C -0.596 176.400 176.870 0.211 0.000 1.023 7 L CA -0.395 54.535 54.840 0.150 0.000 0.812 7 L CB 0.802 42.895 42.059 0.056 0.000 1.223 7 L HN 0.458 nan 8.230 nan 0.000 0.421 8 Y N 0.665 120.964 120.300 -0.002 0.000 2.669 8 Y HA 0.544 5.094 4.550 -0.000 0.000 0.335 8 Y C 0.402 176.301 175.900 -0.001 0.000 1.116 8 Y CA -2.541 55.559 58.100 -0.001 0.000 1.081 8 Y CB 0.761 39.220 38.460 -0.001 0.000 1.297 8 Y HN 0.522 nan 8.280 nan 0.000 0.484 9 N N -0.771 117.909 118.700 -0.034 0.000 2.740 9 N HA -0.093 4.647 4.740 0.000 0.000 0.248 9 N C -0.607 174.832 175.510 -0.119 0.000 1.062 9 N CA 1.143 54.125 53.050 -0.114 0.000 0.704 9 N CB -1.102 37.220 38.487 -0.276 0.000 0.968 9 N HN 1.403 nan 8.380 nan 0.000 0.547 10 G N -0.649 108.113 108.800 -0.062 0.000 3.222 10 G HA2 0.711 4.671 3.960 0.000 0.000 0.263 10 G HA3 0.711 4.671 3.960 0.000 0.000 0.263 10 G C -1.264 173.623 174.900 -0.023 0.000 1.312 10 G CA -0.756 44.312 45.100 -0.052 0.000 0.934 10 G HN 0.174 nan 8.290 nan 0.000 0.577 11 K N 0.411 120.800 120.400 -0.019 0.000 2.559 11 K HA 0.494 4.814 4.320 0.000 0.000 0.249 11 K C -1.249 175.347 176.600 -0.007 0.000 0.958 11 K CA -0.191 56.090 56.287 -0.010 0.000 0.901 11 K CB 1.922 34.415 32.500 -0.012 0.000 1.124 11 K HN 0.279 nan 8.250 nan 0.000 0.437 12 I N 2.243 122.812 120.570 -0.001 0.000 2.439 12 I HA 0.172 4.342 4.170 0.000 0.000 0.285 12 I C -0.113 176.005 176.117 0.002 0.000 1.021 12 I CA -0.752 60.549 61.300 0.001 0.000 1.091 12 I CB 2.051 40.055 38.000 0.005 0.000 1.242 12 I HN 0.407 nan 8.210 nan 0.000 0.439 13 T N 3.369 117.923 114.554 0.000 0.000 2.851 13 T HA 0.134 4.484 4.350 0.000 0.000 0.298 13 T C 1.240 175.941 174.700 0.002 0.000 0.977 13 T CA -0.079 62.022 62.100 0.001 0.000 1.126 13 T CB 1.028 69.896 68.868 -0.000 0.000 0.916 13 T HN 0.840 nan 8.240 nan 0.000 0.529 14 T N 0.581 115.137 114.554 0.003 0.000 2.990 14 T HA 0.210 4.560 4.350 0.000 0.000 0.249 14 T C 1.073 175.775 174.700 0.003 0.000 1.039 14 T CA -0.299 61.803 62.100 0.004 0.000 1.036 14 T CB -0.248 68.624 68.868 0.005 0.000 0.994 14 T HN 0.557 nan 8.240 nan 0.000 0.489 15 L N 1.179 122.404 121.223 0.002 0.000 4.140 15 L HA -0.112 4.228 4.340 0.000 0.000 0.406 15 L C -0.582 176.290 176.870 0.003 0.000 1.175 15 L CA 0.619 55.460 54.840 0.002 0.000 0.939 15 L CB -1.824 40.237 42.059 0.002 0.000 2.105 15 L HN 0.518 nan 8.230 nan 0.000 0.803 16 D N 0.296 120.698 120.400 0.003 0.000 2.441 16 D HA 0.343 4.983 4.640 0.000 0.000 0.231 16 D C -1.468 174.833 176.300 0.003 0.000 1.073 16 D CA -1.865 52.137 54.000 0.003 0.000 0.850 16 D CB 1.832 42.634 40.800 0.004 0.000 1.062 16 D HN -0.142 nan 8.370 nan 0.000 0.524 17 P HA -0.144 nan 4.420 nan 0.000 0.217 17 P C 1.294 178.595 177.300 0.002 0.000 1.148 17 P CA 1.004 64.105 63.100 0.002 0.000 0.834 17 P CB 0.413 32.114 31.700 0.002 0.000 0.783 18 S N -0.520 115.182 115.700 0.003 0.000 2.353 18 S HA -0.164 4.306 4.470 0.000 0.000 0.222 18 S C 1.043 175.645 174.600 0.003 0.000 1.035 18 S CA 1.224 59.425 58.200 0.003 0.000 1.025 18 S CB -0.695 62.506 63.200 0.003 0.000 0.902 18 S HN 0.416 nan 8.310 nan 0.000 0.440 19 Q N 0.066 119.868 119.800 0.004 0.000 2.891 19 Q HA 0.312 4.652 4.340 0.000 0.000 0.242 19 Q C -2.753 173.249 176.000 0.004 0.000 0.959 19 Q CA -1.777 54.029 55.803 0.005 0.000 0.707 19 Q CB 1.458 30.199 28.738 0.006 0.000 1.283 19 Q HN 0.144 nan 8.270 nan 0.000 0.480 20 P HA -0.160 nan 4.420 nan 0.000 0.225 20 P C -0.237 177.065 177.300 0.003 0.000 1.148 20 P CA 1.172 64.274 63.100 0.003 0.000 0.779 20 P CB 0.473 32.175 31.700 0.002 0.000 0.780 21 E N 0.116 120.319 120.200 0.004 0.000 2.278 21 E HA 0.408 4.758 4.350 0.000 0.000 0.272 21 E C -1.049 175.555 176.600 0.007 0.000 0.890 21 E CA -0.885 55.518 56.400 0.005 0.000 0.770 21 E CB 2.003 31.705 29.700 0.003 0.000 1.212 21 E HN -0.155 nan 8.360 nan 0.000 0.415 22 V N 1.217 121.136 119.914 0.009 0.000 3.126 22 V HA 0.703 4.823 4.120 0.000 0.000 0.314 22 V C 0.369 176.472 176.094 0.016 0.000 1.138 22 V CA 0.048 62.357 62.300 0.014 0.000 1.034 22 V CB 1.712 33.545 31.823 0.017 0.000 1.075 22 V HN 0.741 nan 8.190 nan 0.000 0.442 23 S N -0.324 115.391 115.700 0.026 0.000 2.523 23 S HA 0.740 5.210 4.470 0.000 0.000 0.217 23 S C 0.502 175.133 174.600 0.051 0.000 0.996 23 S CA 0.336 58.553 58.200 0.029 0.000 0.921 23 S CB 0.261 63.482 63.200 0.034 0.000 0.829 23 S HN 1.993 nan 8.310 nan 0.000 0.495 24 A N 0.804 123.659 122.820 0.059 0.000 2.572 24 A HA 0.847 5.167 4.320 0.000 0.000 0.295 24 A C -1.324 176.294 177.584 0.056 0.000 1.072 24 A CA -0.777 51.311 52.037 0.084 0.000 0.691 24 A CB 1.423 20.498 19.000 0.125 0.000 1.291 24 A HN 0.601 nan 8.150 nan 0.000 0.404 25 I N 0.215 120.821 120.570 0.059 0.000 2.827 25 I HA 0.734 4.904 4.170 0.000 0.000 0.298 25 I C -0.599 175.541 176.117 0.039 0.000 1.235 25 I CA -0.733 60.590 61.300 0.038 0.000 1.021 25 I CB 2.035 40.052 38.000 0.028 0.000 1.259 25 I HN 1.011 nan 8.210 nan 0.000 0.427 26 A N 7.710 130.545 122.820 0.025 0.000 2.350 26 A HA 0.866 5.186 4.320 0.000 0.000 0.324 26 A C -1.177 176.416 177.584 0.014 0.000 1.118 26 A CA -0.544 51.504 52.037 0.019 0.000 0.783 26 A CB 1.101 20.106 19.000 0.009 0.000 1.236 26 A HN 0.609 nan 8.150 nan 0.000 0.457 27 I N 1.341 121.919 120.570 0.014 0.000 2.533 27 I HA 0.447 4.617 4.170 0.000 0.000 0.290 27 I C -0.668 175.454 176.117 0.007 0.000 1.056 27 I CA -0.278 61.028 61.300 0.010 0.000 1.057 27 I CB 2.733 40.740 38.000 0.011 0.000 1.240 27 I HN 0.560 nan 8.210 nan 0.000 0.423 28 T N 3.629 118.186 114.554 0.005 0.000 2.949 28 T HA 0.236 4.586 4.350 0.000 0.000 0.300 28 T C -0.624 174.078 174.700 0.003 0.000 0.988 28 T CA -0.408 61.694 62.100 0.003 0.000 0.993 28 T CB 1.014 69.883 68.868 0.002 0.000 0.984 28 T HN 0.659 nan 8.240 nan 0.000 0.442 29 D N 2.450 122.852 120.400 0.003 0.000 2.699 29 D HA -0.189 4.451 4.640 0.000 0.000 0.239 29 D C 1.296 177.597 176.300 0.002 0.000 1.136 29 D CA 1.771 55.772 54.000 0.002 0.000 0.668 29 D CB -1.233 39.568 40.800 0.002 0.000 1.060 29 D HN 1.277 nan 8.370 nan 0.000 0.429 30 G N -1.126 107.676 108.800 0.003 0.000 2.189 30 G HA2 -0.332 3.628 3.960 0.000 0.000 0.267 30 G HA3 -0.332 3.628 3.960 0.000 0.000 0.267 30 G C 0.337 175.238 174.900 0.002 0.000 0.975 30 G CA 0.809 45.910 45.100 0.002 0.000 0.644 30 G HN 0.504 nan 8.290 nan 0.000 0.537 31 L N 0.754 121.979 121.223 0.003 0.000 2.334 31 L HA 0.590 4.930 4.340 0.000 0.000 0.273 31 L C 0.461 177.334 176.870 0.004 0.000 1.013 31 L CA -1.553 53.289 54.840 0.003 0.000 0.816 31 L CB 1.539 43.600 42.059 0.003 0.000 1.278 31 L HN -0.126 nan 8.230 nan 0.000 0.431 32 I N 1.528 122.101 120.570 0.005 0.000 2.379 32 I HA 0.058 4.228 4.170 0.000 0.000 0.290 32 I C 1.321 177.442 176.117 0.005 0.000 1.063 32 I CA 0.217 61.521 61.300 0.006 0.000 1.351 32 I CB 0.802 38.806 38.000 0.007 0.000 1.410 32 I HN 0.755 nan 8.210 nan 0.000 0.505 33 T N 2.057 116.615 114.554 0.006 0.000 3.037 33 T HA 0.538 4.888 4.350 0.000 0.000 0.251 33 T C 0.578 175.280 174.700 0.004 0.000 1.079 33 T CA 0.132 62.235 62.100 0.004 0.000 1.067 33 T CB 0.533 69.403 68.868 0.003 0.000 0.948 33 T HN 0.688 nan 8.240 nan 0.000 0.496 34 A N 0.807 123.630 122.820 0.006 0.000 2.605 34 A HA 0.686 5.006 4.320 0.000 0.000 0.294 34 A C -1.182 176.409 177.584 0.011 0.000 1.062 34 A CA -0.608 51.433 52.037 0.007 0.000 0.682 34 A CB 1.409 20.411 19.000 0.004 0.000 1.278 34 A HN 0.991 nan 8.150 nan 0.000 0.410 35 V N -0.895 119.026 119.914 0.011 0.000 2.925 35 V HA 1.067 5.187 4.120 0.000 0.000 0.311 35 V C 0.202 176.305 176.094 0.016 0.000 1.104 35 V CA 0.407 62.716 62.300 0.015 0.000 0.954 35 V CB 1.131 32.961 31.823 0.013 0.000 1.022 35 V HN 2.706 nan 8.190 nan 0.000 0.427 36 G N 1.752 110.565 108.800 0.021 0.000 2.591 36 G HA2 0.624 4.584 3.960 0.000 0.000 0.104 36 G HA3 0.624 4.584 3.960 0.000 0.000 0.104 36 G C -0.054 174.864 174.900 0.031 0.000 1.097 36 G CA 0.450 45.563 45.100 0.021 0.000 1.076 36 G HN 1.664 nan 8.290 nan 0.000 0.485 37 G N -1.153 107.666 108.800 0.031 0.000 3.212 37 G HA2 0.487 4.447 3.960 0.000 0.000 0.188 37 G HA3 0.487 4.447 3.960 0.000 0.000 0.188 37 G C 0.060 174.991 174.900 0.051 0.000 1.254 37 G CA 0.862 45.990 45.100 0.046 0.000 0.957 37 G HN 0.341 nan 8.290 nan 0.000 0.596 38 D N 0.380 120.814 120.400 0.056 0.000 2.265 38 D HA -0.091 4.549 4.640 0.000 0.000 0.208 38 D C 2.396 178.679 176.300 -0.028 0.000 0.977 38 D CA 1.183 55.199 54.000 0.027 0.000 0.871 38 D CB 0.163 40.987 40.800 0.041 0.000 0.925 38 D HN 0.563 nan 8.370 nan 0.000 0.485 39 E N 0.657 120.850 120.200 -0.011 0.000 2.333 39 E HA -0.174 4.176 4.350 0.000 0.000 0.198 39 E C 1.783 178.364 176.600 -0.031 0.000 1.007 39 E CA 0.424 56.811 56.400 -0.021 0.000 0.845 39 E CB -0.454 29.240 29.700 -0.009 0.000 0.766 39 E HN 0.241 nan 8.360 nan 0.000 0.507 40 L N 0.910 122.117 121.223 -0.028 0.000 2.191 40 L HA -0.065 4.275 4.340 0.000 0.000 0.212 40 L C 2.476 179.309 176.870 -0.062 0.000 1.103 40 L CA 1.079 55.901 54.840 -0.030 0.000 0.769 40 L CB -0.606 41.447 42.059 -0.010 0.000 0.908 40 L HN 0.145 nan 8.230 nan 0.000 0.438 41 L N -0.758 120.400 121.223 -0.108 0.000 2.353 41 L HA -0.190 4.150 4.340 0.000 0.000 0.220 41 L C 1.976 178.788 176.870 -0.097 0.000 1.133 41 L CA 0.472 55.221 54.840 -0.151 0.000 0.798 41 L CB -0.650 41.260 42.059 -0.248 0.000 0.922 41 L HN 0.379 nan 8.230 nan 0.000 0.445 42 N N -0.132 118.528 118.700 -0.067 0.000 2.381 42 N HA -0.128 4.612 4.740 0.000 0.000 0.182 42 N C 1.987 177.474 175.510 -0.039 0.000 1.025 42 N CA 1.575 54.597 53.050 -0.047 0.000 0.888 42 N CB 0.044 38.511 38.487 -0.034 0.000 0.965 42 N HN 0.412 nan 8.380 nan 0.000 0.438 43 S N -0.627 115.050 115.700 -0.039 0.000 2.558 43 S HA 0.284 4.754 4.470 0.000 0.000 0.217 43 S C 0.846 175.428 174.600 -0.031 0.000 0.975 43 S CA -0.443 57.740 58.200 -0.029 0.000 0.912 43 S CB 0.207 63.394 63.200 -0.023 0.000 0.776 43 S HN 0.236 nan 8.310 nan 0.000 0.526 44 A N 2.001 124.796 122.820 -0.043 0.000 2.371 44 A HA 0.616 4.936 4.320 0.000 0.000 0.257 44 A C 0.676 178.240 177.584 -0.032 0.000 1.089 44 A CA 0.013 52.026 52.037 -0.040 0.000 0.794 44 A CB 0.366 19.330 19.000 -0.060 0.000 1.029 44 A HN 0.630 nan 8.150 nan 0.000 0.488 45 T N -1.423 113.117 114.554 -0.024 0.000 2.724 45 T HA 0.441 4.791 4.350 0.000 0.000 0.274 45 T C 0.606 175.297 174.700 -0.015 0.000 0.984 45 T CA -0.120 61.969 62.100 -0.018 0.000 1.024 45 T CB 0.619 69.479 68.868 -0.013 0.000 1.320 45 T HN 0.572 nan 8.240 nan 0.000 0.555 46 E N 0.232 120.426 120.200 -0.011 0.000 2.204 46 E HA -0.091 4.259 4.350 0.000 0.000 0.195 46 E C 1.722 178.319 176.600 -0.005 0.000 0.990 46 E CA 0.821 57.217 56.400 -0.008 0.000 0.821 46 E CB -0.100 29.596 29.700 -0.006 0.000 0.750 46 E HN 0.514 nan 8.360 nan 0.000 0.477 47 K N 0.626 121.023 120.400 -0.005 0.000 2.418 47 K HA 0.043 4.363 4.320 0.000 0.000 0.195 47 K C 0.466 177.066 176.600 -0.001 0.000 1.035 47 K CA 0.397 56.683 56.287 -0.002 0.000 1.003 47 K CB 0.276 32.775 32.500 -0.002 0.000 0.793 47 K HN -0.025 nan 8.250 nan 0.000 0.494 48 T N 2.437 116.989 114.554 -0.004 0.000 2.814 48 T HA 0.138 4.488 4.350 0.000 0.000 0.297 48 T C -0.064 174.639 174.700 0.005 0.000 0.956 48 T CA -0.101 61.998 62.100 -0.002 0.000 1.123 48 T CB 0.842 69.703 68.868 -0.012 0.000 0.902 48 T HN -0.115 nan 8.240 nan 0.000 0.528 49 K N 3.044 123.452 120.400 0.013 0.000 2.205 49 K HA 0.403 4.723 4.320 0.000 0.000 0.279 49 K C 0.015 176.640 176.600 0.042 0.000 1.027 49 K CA -0.249 56.053 56.287 0.025 0.000 0.932 49 K CB 0.780 33.295 32.500 0.024 0.000 1.032 49 K HN 0.419 nan 8.250 nan 0.000 0.466 50 K N 2.538 122.977 120.400 0.064 0.000 2.270 50 K HA 0.520 4.840 4.320 0.000 0.000 0.255 50 K C -0.647 176.058 176.600 0.175 0.000 0.936 50 K CA -0.493 55.872 56.287 0.130 0.000 0.809 50 K CB 1.698 34.268 32.500 0.116 0.000 1.131 50 K HN 0.382 nan 8.250 nan 0.000 0.427 51 I N 1.968 122.668 120.570 0.216 0.000 2.439 51 I HA 0.088 4.258 4.170 0.000 0.000 0.283 51 I C -0.747 175.325 176.117 -0.074 0.000 1.023 51 I CA -0.712 60.640 61.300 0.088 0.000 1.100 51 I CB 1.651 39.670 38.000 0.032 0.000 1.238 51 I HN 0.565 nan 8.210 nan 0.000 0.445 52 D N 7.298 127.572 120.400 -0.211 0.000 2.374 52 D HA 0.154 4.794 4.640 0.000 0.000 0.240 52 D C 0.964 177.060 176.300 -0.339 0.000 1.229 52 D CA -0.027 53.606 54.000 -0.612 0.000 0.895 52 D CB 1.142 41.730 40.800 -0.355 0.000 1.046 52 D HN 0.484 nan 8.370 nan 0.000 0.498 53 L N 3.280 124.299 121.223 -0.340 0.000 2.450 53 L HA -0.091 4.249 4.340 0.000 0.000 0.224 53 L C 1.130 177.914 176.870 -0.144 0.000 1.149 53 L CA 0.415 55.148 54.840 -0.179 0.000 0.816 53 L CB -0.495 41.481 42.059 -0.137 0.000 0.932 53 L HN 0.464 nan 8.230 nan 0.000 0.449 54 K N 0.640 120.933 120.400 -0.179 0.000 3.257 54 K HA -0.235 4.085 4.320 0.000 0.000 0.270 54 K C 0.098 176.649 176.600 -0.082 0.000 0.984 54 K CA 0.091 56.307 56.287 -0.117 0.000 0.739 54 K CB -0.798 31.652 32.500 -0.084 0.000 1.351 54 K HN 0.199 nan 8.250 nan 0.000 0.463 55 R N -2.845 117.604 120.500 -0.085 0.000 3.977 55 R HA -0.185 4.155 4.340 0.000 0.000 0.428 55 R C -0.155 176.118 176.300 -0.044 0.000 1.079 55 R CA 1.786 57.853 56.100 -0.055 0.000 1.269 55 R CB -1.824 28.453 30.300 -0.038 0.000 1.856 55 R HN 0.569 nan 8.270 nan 0.000 0.551 56 K N 1.140 121.509 120.400 -0.051 0.000 2.219 56 K HA 0.228 4.548 4.320 0.000 0.000 0.258 56 K C 0.731 177.311 176.600 -0.033 0.000 1.008 56 K CA -0.524 55.739 56.287 -0.039 0.000 0.928 56 K CB 0.635 33.111 32.500 -0.040 0.000 0.983 56 K HN 0.063 nan 8.250 nan 0.000 0.484 57 R N 0.434 120.919 120.500 -0.024 0.000 2.490 57 R HA 0.343 4.683 4.340 0.000 0.000 0.278 57 R C -1.257 175.032 176.300 -0.019 0.000 1.069 57 R CA -0.037 56.052 56.100 -0.019 0.000 1.080 57 R CB 0.851 31.142 30.300 -0.014 0.000 1.030 57 R HN 0.693 nan 8.270 nan 0.000 0.491 58 A N 5.764 128.574 122.820 -0.015 0.000 2.371 58 A HA 0.621 4.941 4.320 0.000 0.000 0.311 58 A C -0.795 176.784 177.584 -0.008 0.000 1.068 58 A CA -0.915 51.114 52.037 -0.013 0.000 0.744 58 A CB 0.760 19.752 19.000 -0.013 0.000 1.239 58 A HN 0.815 nan 8.150 nan 0.000 0.435 59 I N -0.378 120.187 120.570 -0.008 0.000 2.865 59 I HA 0.736 4.906 4.170 0.000 0.000 0.302 59 I C -2.734 173.379 176.117 -0.006 0.000 1.140 59 I CA -2.551 58.745 61.300 -0.006 0.000 1.021 59 I CB 1.540 39.537 38.000 -0.006 0.000 1.233 59 I HN 0.337 nan 8.210 nan 0.000 0.427 60 P HA 0.250 nan 4.420 nan 0.000 0.268 60 P C 0.179 177.474 177.300 -0.009 0.000 1.204 60 P CA 0.043 63.140 63.100 -0.005 0.000 0.768 60 P CB 0.537 32.235 31.700 -0.003 0.000 0.842 61 G N 2.780 111.573 108.800 -0.012 0.000 2.491 61 G HA2 0.179 4.139 3.960 0.000 0.000 0.242 61 G HA3 0.179 4.139 3.960 0.000 0.000 0.242 61 G C -0.232 174.657 174.900 -0.018 0.000 1.266 61 G CA -0.585 44.504 45.100 -0.019 0.000 0.844 61 G HN 0.539 nan 8.290 nan 0.000 0.571 62 L N 1.647 122.858 121.223 -0.020 0.000 2.559 62 L HA 0.035 4.375 4.340 0.000 0.000 0.274 62 L C 0.407 177.266 176.870 -0.018 0.000 1.205 62 L CA 0.875 55.706 54.840 -0.015 0.000 0.907 62 L CB -0.153 41.897 42.059 -0.014 0.000 1.153 62 L HN 0.729 nan 8.230 nan 0.000 0.490 63 N N 3.247 121.943 118.700 -0.006 0.000 2.664 63 N HA 0.267 5.007 4.740 0.000 0.000 0.257 63 N C -1.551 173.967 175.510 0.015 0.000 1.108 63 N CA -0.425 52.623 53.050 -0.004 0.000 0.822 63 N CB 0.826 39.310 38.487 -0.005 0.000 1.199 63 N HN 0.665 nan 8.380 nan 0.000 0.529 64 D N 0.057 120.473 120.400 0.027 0.000 2.732 64 D HA 0.159 4.799 4.640 0.000 0.000 0.229 64 D C 0.922 177.257 176.300 0.059 0.000 1.152 64 D CA -0.590 53.449 54.000 0.064 0.000 0.854 64 D CB 1.814 42.671 40.800 0.095 0.000 1.590 64 D HN 0.310 nan 8.370 nan 0.000 0.468 65 S N 1.534 117.260 115.700 0.043 0.000 2.507 65 S HA -0.146 4.324 4.470 0.000 0.000 0.235 65 S C 0.869 175.371 174.600 -0.163 0.000 0.988 65 S CA 0.923 59.075 58.200 -0.081 0.000 0.944 65 S CB -0.365 62.732 63.200 -0.172 0.000 0.762 65 S HN 0.585 nan 8.310 nan 0.000 0.526 66 H N 1.154 120.235 119.070 0.018 0.000 2.551 66 H HA 0.503 5.059 4.556 0.000 0.000 0.271 66 H C 0.460 175.807 175.328 0.031 0.000 0.984 66 H CA 0.252 56.313 56.048 0.022 0.000 1.164 66 H CB 0.163 29.934 29.762 0.015 0.000 1.437 66 H HN 0.675 nan 8.280 nan 0.000 0.550 67 I N -2.614 118.036 120.570 0.132 0.000 2.647 67 I HA 0.451 4.621 4.170 0.000 0.000 0.295 67 I C -1.063 175.112 176.117 0.096 0.000 1.078 67 I CA -1.384 59.980 61.300 0.106 0.000 1.048 67 I CB 2.499 40.546 38.000 0.078 0.000 1.239 67 I HN -0.104 nan 8.210 nan 0.000 0.421 68 H N 4.793 123.876 119.070 0.022 0.000 2.476 68 H HA 0.620 5.176 4.556 0.000 0.000 0.328 68 H C -1.379 173.956 175.328 0.012 0.000 1.073 68 H CA -0.545 55.511 56.048 0.012 0.000 1.229 68 H CB 1.746 31.513 29.762 0.008 0.000 1.432 68 H HN 0.559 nan 8.280 nan 0.000 0.477 69 V N 7.923 127.590 119.914 -0.413 0.000 2.368 69 V HA 0.102 4.222 4.120 0.000 0.000 0.266 69 V C 0.471 176.410 176.094 -0.258 0.000 1.045 69 V CA -0.434 61.727 62.300 -0.232 0.000 0.899 69 V CB 0.168 31.890 31.823 -0.169 0.000 1.006 69 V HN 0.739 nan 8.190 nan 0.000 0.470 70 I N 7.044 127.611 120.570 -0.005 0.000 2.581 70 I HA 0.160 4.330 4.170 0.000 0.000 0.285 70 I C 0.703 176.832 176.117 0.021 0.000 1.129 70 I CA 0.278 61.630 61.300 0.086 0.000 1.397 70 I CB -0.014 38.051 38.000 0.107 0.000 1.399 70 I HN 0.491 nan 8.210 nan 0.000 0.537 71 R N 4.190 124.705 120.500 0.025 0.000 2.758 71 R HA 0.578 4.918 4.340 0.000 0.000 0.265 71 R C 0.881 177.195 176.300 0.025 0.000 1.016 71 R CA -0.264 55.841 56.100 0.008 0.000 1.040 71 R CB 1.243 31.539 30.300 -0.007 0.000 1.152 71 R HN 0.865 nan 8.270 nan 0.000 0.503 72 G N 0.107 108.915 108.800 0.014 0.000 2.194 72 G HA2 -0.229 3.731 3.960 0.000 0.000 0.236 72 G HA3 -0.229 3.731 3.960 0.000 0.000 0.236 72 G C -0.013 174.895 174.900 0.013 0.000 0.987 72 G CA -0.222 44.888 45.100 0.015 0.000 0.635 72 G HN 0.353 nan 8.290 nan 0.000 0.520 73 L N 1.007 122.238 121.223 0.013 0.000 2.410 73 L HA 0.465 4.805 4.340 0.000 0.000 0.273 73 L C 1.102 177.976 176.870 0.007 0.000 1.152 73 L CA -0.093 54.754 54.840 0.011 0.000 0.855 73 L CB 0.485 42.552 42.059 0.012 0.000 1.129 73 L HN 0.340 nan 8.230 nan 0.000 0.463 74 E N 0.000 120.204 120.200 0.006 0.000 2.725 74 E HA 0.000 4.350 4.350 0.000 0.000 0.291 74 E CA 0.000 56.402 56.400 0.004 0.000 0.976 74 E CB 0.000 29.701 29.700 0.002 0.000 0.812 74 E HN 0.000 nan 8.360 nan 0.000 0.440