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 3nm9_1_M DATA FIRST_RESID 2 DATA SEQUENCE SDKPKRPLSA YALWLNSARE SIKRENPGIK VTEVAKRGGE LWRAMKDKSE DATA SEQUENCE WEAKAAKAKD DYDRAVKEFE ANG 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 S HA 0.000 nan 4.470 nan 0.000 0.000 2 S C 0.000 174.610 174.600 0.017 0.000 0.000 2 S CA 0.000 58.205 58.200 0.009 0.000 0.000 2 S CB 0.000 63.197 63.200 -0.005 0.000 0.000 3 D N 2.500 122.914 120.400 0.024 0.000 2.463 3 D HA 0.189 4.829 4.640 0.001 0.000 0.237 3 D C 0.435 176.596 176.300 -0.232 0.000 1.013 3 D CA 0.406 54.447 54.000 0.068 0.000 0.910 3 D CB 0.240 41.212 40.800 0.286 0.000 1.080 3 D HN 0.605 nan 8.370 nan 0.000 0.498 4 K N 2.174 122.383 120.400 -0.318 0.000 2.402 4 K HA 0.168 4.489 4.320 0.001 0.000 0.285 4 K C -2.459 173.921 176.600 -0.366 0.000 1.054 4 K CA -1.169 54.775 56.287 -0.571 0.000 1.001 4 K CB 0.733 33.072 32.500 -0.269 0.000 0.946 4 K HN -0.187 nan 8.250 nan 0.000 0.473 5 P HA -0.000 nan 4.420 nan 0.000 0.266 5 P C -1.114 176.204 177.300 0.030 0.000 1.215 5 P CA -0.043 62.976 63.100 -0.136 0.000 0.763 5 P CB 0.533 32.146 31.700 -0.144 0.000 0.806 6 K N 3.362 123.782 120.400 0.034 0.000 2.448 6 K HA 0.079 4.399 4.320 0.001 0.000 0.278 6 K C 0.681 177.297 176.600 0.025 0.000 1.009 6 K CA -0.168 56.131 56.287 0.021 0.000 0.995 6 K CB 0.375 32.869 32.500 -0.010 0.000 0.917 6 K HN 0.352 nan 8.250 nan 0.000 0.481 7 R N 3.463 123.911 120.500 -0.087 0.000 2.619 7 R HA -0.021 4.320 4.340 0.001 0.000 0.268 7 R C -1.906 174.176 176.300 -0.365 0.000 0.990 7 R CA -0.882 55.008 56.100 -0.350 0.000 1.092 7 R CB -0.443 29.725 30.300 -0.219 0.000 0.935 7 R HN 0.526 nan 8.270 nan 0.000 0.415 8 P HA 0.029 nan 4.420 nan 0.000 0.270 8 P C -0.226 176.977 177.300 -0.161 0.000 1.223 8 P CA -0.069 62.857 63.100 -0.291 0.000 0.785 8 P CB 0.583 32.100 31.700 -0.304 0.000 0.923 9 L N 1.231 122.405 121.223 -0.081 0.000 2.349 9 L HA 0.149 4.490 4.340 0.001 0.000 0.275 9 L C 1.426 178.281 176.870 -0.025 0.000 1.115 9 L CA -0.382 54.425 54.840 -0.055 0.000 0.820 9 L CB 0.606 42.638 42.059 -0.045 0.000 1.135 9 L HN 0.501 nan 8.230 nan 0.000 0.445 10 S N 2.081 117.771 115.700 -0.017 0.000 2.600 10 S HA 0.248 4.719 4.470 0.001 0.000 0.265 10 S C 1.210 175.833 174.600 0.037 0.000 1.325 10 S CA -0.172 58.044 58.200 0.026 0.000 1.002 10 S CB 1.485 64.709 63.200 0.040 0.000 0.921 10 S HN 0.710 nan 8.310 nan 0.000 0.554 11 A N 1.311 124.206 122.820 0.125 0.000 1.917 11 A HA -0.113 4.208 4.320 0.001 0.000 0.219 11 A C 1.921 179.416 177.584 -0.148 0.000 1.182 11 A CA 2.026 54.189 52.037 0.211 0.000 0.633 11 A CB -1.595 17.679 19.000 0.457 0.000 0.819 11 A HN 1.131 nan 8.150 nan 0.000 0.448 12 Y N 0.622 120.566 120.300 -0.593 0.000 2.070 12 Y HA -0.157 4.395 4.550 0.003 0.000 0.280 12 Y C 2.660 178.177 175.900 -0.639 0.000 1.148 12 Y CA 1.744 59.056 58.100 -1.312 0.000 1.125 12 Y CB -0.818 36.961 38.460 -1.134 0.000 0.975 12 Y HN 0.318 nan 8.280 nan 0.000 0.492 13 A N 0.840 123.401 122.820 -0.431 0.000 1.903 13 A HA -0.243 4.078 4.320 0.001 0.000 0.219 13 A C 2.321 179.647 177.584 -0.431 0.000 1.191 13 A CA 2.359 54.144 52.037 -0.421 0.000 0.638 13 A CB -1.387 17.516 19.000 -0.162 0.000 0.823 13 A HN 0.620 nan 8.150 nan 0.000 0.451 14 L N -2.651 118.401 121.223 -0.285 0.000 2.141 14 L HA -0.171 4.170 4.340 0.001 0.000 0.209 14 L C 2.469 178.979 176.870 -0.600 0.000 1.094 14 L CA 1.408 56.122 54.840 -0.210 0.000 0.763 14 L CB -0.504 41.623 42.059 0.114 0.000 0.908 14 L HN 0.797 nan 8.230 nan 0.000 0.437 15 W N 1.032 121.623 121.300 -1.181 0.000 2.380 15 W HA -0.222 4.438 4.660 -0.000 0.000 0.317 15 W C 2.283 178.199 176.519 -1.006 0.000 1.196 15 W CA 1.265 57.545 57.345 -1.774 0.000 1.307 15 W CB -0.576 27.937 29.460 -1.578 0.000 1.157 15 W HN -0.049 nan 8.180 nan 0.000 0.483 16 L N 1.873 122.354 121.223 -1.237 0.000 1.997 16 L HA -0.342 3.999 4.340 0.001 0.000 0.216 16 L C 2.145 178.479 176.870 -0.895 0.000 1.074 16 L CA 2.793 56.842 54.840 -1.319 0.000 0.763 16 L CB -1.362 40.051 42.059 -1.076 0.000 0.890 16 L HN 0.176 nan 8.230 nan 0.000 0.434 17 N N -1.505 116.812 118.700 -0.638 0.000 2.247 17 N HA -0.193 4.547 4.740 0.001 0.000 0.189 17 N C 0.961 176.245 175.510 -0.377 0.000 1.009 17 N CA 1.185 53.989 53.050 -0.410 0.000 0.872 17 N CB -0.096 38.224 38.487 -0.278 0.000 0.980 17 N HN 0.513 nan 8.380 nan 0.000 0.436 18 S N -1.743 113.652 115.700 -0.508 0.000 2.651 18 S HA 0.570 5.040 4.470 0.001 0.000 0.246 18 S C 0.427 174.763 174.600 -0.441 0.000 1.039 18 S CA -0.338 57.657 58.200 -0.342 0.000 1.013 18 S CB 1.225 64.349 63.200 -0.127 0.000 0.861 18 S HN 0.241 nan 8.310 nan 0.000 0.485 19 A N 0.784 123.212 122.820 -0.654 0.000 2.701 19 A HA 0.448 4.768 4.320 0.001 0.000 0.241 19 A C 1.632 178.958 177.584 -0.430 0.000 1.231 19 A CA -0.137 51.549 52.037 -0.584 0.000 1.003 19 A CB -0.049 18.333 19.000 -1.031 0.000 1.281 19 A HN 0.381 nan 8.150 nan 0.000 0.600 20 R N 0.273 120.528 120.500 -0.408 0.000 2.105 20 R HA -0.177 4.164 4.340 0.001 0.000 0.239 20 R C 1.808 178.001 176.300 -0.178 0.000 1.135 20 R CA 1.949 57.877 56.100 -0.286 0.000 0.967 20 R CB 0.032 30.177 30.300 -0.257 0.000 0.861 20 R HN 0.397 nan 8.270 nan 0.000 0.442 21 E N -0.395 119.714 120.200 -0.151 0.000 2.230 21 E HA -0.075 4.275 4.350 0.001 0.000 0.192 21 E C 1.716 178.274 176.600 -0.071 0.000 0.987 21 E CA 1.083 57.427 56.400 -0.094 0.000 0.841 21 E CB 0.023 29.678 29.700 -0.075 0.000 0.783 21 E HN 0.258 nan 8.360 nan 0.000 0.481 22 S N -0.153 115.499 115.700 -0.080 0.000 2.343 22 S HA -0.152 4.319 4.470 0.001 0.000 0.219 22 S C 2.035 176.618 174.600 -0.029 0.000 1.033 22 S CA 1.358 59.535 58.200 -0.039 0.000 1.014 22 S CB -0.472 62.715 63.200 -0.021 0.000 0.915 22 S HN 0.324 nan 8.310 nan 0.000 0.435 23 I N 1.619 122.158 120.570 -0.052 0.000 2.118 23 I HA -0.233 3.937 4.170 0.001 0.000 0.241 23 I C 2.833 178.934 176.117 -0.026 0.000 1.070 23 I CA 1.939 63.222 61.300 -0.029 0.000 1.327 23 I CB -0.366 37.600 38.000 -0.056 0.000 1.034 23 I HN 0.359 nan 8.210 nan 0.000 0.405 24 K N 0.509 120.882 120.400 -0.046 0.000 2.063 24 K HA -0.232 4.089 4.320 0.001 0.000 0.208 24 K C 2.402 178.989 176.600 -0.022 0.000 1.048 24 K CA 1.386 57.652 56.287 -0.035 0.000 0.928 24 K CB -0.104 32.368 32.500 -0.047 0.000 0.713 24 K HN 0.147 nan 8.250 nan 0.000 0.442 25 R N 0.816 121.304 120.500 -0.020 0.000 2.090 25 R HA -0.109 4.232 4.340 0.001 0.000 0.228 25 R C 1.475 177.774 176.300 -0.001 0.000 1.110 25 R CA 1.536 57.630 56.100 -0.010 0.000 0.973 25 R CB 0.021 30.315 30.300 -0.009 0.000 0.869 25 R HN 0.289 nan 8.270 nan 0.000 0.440 26 E N -0.103 120.099 120.200 0.004 0.000 2.347 26 E HA -0.032 4.319 4.350 0.001 0.000 0.196 26 E C -0.129 176.479 176.600 0.013 0.000 1.008 26 E CA 0.400 56.808 56.400 0.014 0.000 0.852 26 E CB 0.194 29.909 29.700 0.026 0.000 0.783 26 E HN 0.314 nan 8.360 nan 0.000 0.505 27 N N 1.625 120.329 118.700 0.007 0.000 2.886 27 N HA 0.205 4.946 4.740 0.001 0.000 0.285 27 N C -2.754 172.756 175.510 0.001 0.000 1.706 27 N CA -1.138 51.916 53.050 0.007 0.000 0.904 27 N CB 1.353 39.846 38.487 0.009 0.000 1.224 27 N HN -0.036 nan 8.380 nan 0.000 0.488 28 P HA 0.057 nan 4.420 nan 0.000 0.265 28 P C 0.835 178.134 177.300 -0.002 0.000 1.193 28 P CA 0.643 63.742 63.100 -0.002 0.000 0.765 28 P CB 0.496 32.196 31.700 -0.000 0.000 0.823 29 G N 2.814 111.612 108.800 -0.004 0.000 2.272 29 G HA2 -0.265 3.696 3.960 0.001 0.000 0.280 29 G HA3 -0.265 3.696 3.960 0.001 0.000 0.280 29 G C -0.073 174.826 174.900 -0.003 0.000 1.067 29 G CA -0.297 44.801 45.100 -0.004 0.000 0.902 29 G HN 0.613 nan 8.290 nan 0.000 0.500 30 I N 0.125 120.693 120.570 -0.005 0.000 2.315 30 I HA 0.396 4.567 4.170 0.001 0.000 0.291 30 I C 0.819 176.933 176.117 -0.005 0.000 1.006 30 I CA -1.007 60.292 61.300 -0.003 0.000 1.265 30 I CB 0.364 38.362 38.000 -0.003 0.000 1.387 30 I HN 0.112 nan 8.210 nan 0.000 0.475 31 K N 5.570 125.969 120.400 -0.002 0.000 2.484 31 K HA 0.041 4.361 4.320 0.001 0.000 0.280 31 K C 0.825 177.423 176.600 -0.004 0.000 1.013 31 K CA -0.205 56.080 56.287 -0.003 0.000 1.029 31 K CB 0.884 33.384 32.500 -0.000 0.000 0.902 31 K HN 0.551 nan 8.250 nan 0.000 0.481 32 V N 2.463 122.372 119.914 -0.008 0.000 3.383 32 V HA -0.154 3.966 4.120 0.001 0.000 0.272 32 V C 1.555 177.644 176.094 -0.007 0.000 1.181 32 V CA 1.420 63.713 62.300 -0.012 0.000 1.171 32 V CB -0.882 30.931 31.823 -0.016 0.000 0.800 32 V HN 0.830 nan 8.190 nan 0.000 0.515 33 T N -0.761 113.792 114.554 -0.001 0.000 3.004 33 T HA -0.015 4.335 4.350 0.001 0.000 0.243 33 T C 1.849 176.557 174.700 0.012 0.000 1.020 33 T CA 0.579 62.681 62.100 0.005 0.000 1.145 33 T CB 0.047 68.917 68.868 0.004 0.000 0.876 33 T HN 0.467 nan 8.240 nan 0.000 0.449 34 E N 0.790 120.997 120.200 0.012 0.000 2.160 34 E HA -0.107 4.244 4.350 0.001 0.000 0.195 34 E C 2.200 178.816 176.600 0.026 0.000 0.991 34 E CA 0.780 57.192 56.400 0.020 0.000 0.810 34 E CB -0.148 29.562 29.700 0.016 0.000 0.742 34 E HN 0.179 nan 8.360 nan 0.000 0.466 35 V N 1.055 120.977 119.914 0.014 0.000 2.453 35 V HA -0.317 3.804 4.120 0.001 0.000 0.252 35 V C 2.231 178.340 176.094 0.025 0.000 1.068 35 V CA 1.940 64.245 62.300 0.008 0.000 1.070 35 V CB -0.504 31.307 31.823 -0.020 0.000 0.664 35 V HN 0.317 nan 8.190 nan 0.000 0.461 36 A N -1.042 121.798 122.820 0.034 0.000 1.898 36 A HA -0.173 4.148 4.320 0.001 0.000 0.214 36 A C 2.335 179.985 177.584 0.109 0.000 1.183 36 A CA 1.684 53.762 52.037 0.068 0.000 0.622 36 A CB -0.416 18.615 19.000 0.052 0.000 0.824 36 A HN 0.467 nan 8.150 nan 0.000 0.444 37 K N -0.878 119.569 120.400 0.078 0.000 2.148 37 K HA -0.125 4.195 4.320 0.001 0.000 0.204 37 K C 2.246 178.914 176.600 0.112 0.000 1.050 37 K CA 0.731 57.067 56.287 0.082 0.000 0.942 37 K CB -0.083 32.448 32.500 0.052 0.000 0.724 37 K HN 0.143 nan 8.250 nan 0.000 0.446 38 R N -0.034 120.531 120.500 0.109 0.000 2.081 38 R HA -0.081 4.260 4.340 0.001 0.000 0.235 38 R C 2.286 178.722 176.300 0.227 0.000 1.131 38 R CA 1.525 57.704 56.100 0.132 0.000 0.960 38 R CB -1.139 29.219 30.300 0.096 0.000 0.856 38 R HN 0.405 nan 8.270 nan 0.000 0.436 39 G N -0.249 108.715 108.800 0.273 0.000 2.440 39 G HA2 -0.239 3.722 3.960 0.001 0.000 0.218 39 G HA3 -0.239 3.722 3.960 0.001 0.000 0.218 39 G C 1.620 176.882 174.900 0.603 0.000 1.154 39 G CA 1.082 46.494 45.100 0.521 0.000 0.767 39 G HN 0.486 nan 8.290 nan 0.000 0.552 40 G N 0.597 109.641 108.800 0.407 0.000 2.446 40 G HA2 -0.181 3.780 3.960 0.001 0.000 0.217 40 G HA3 -0.181 3.780 3.960 0.001 0.000 0.217 40 G C 1.618 176.651 174.900 0.222 0.000 1.168 40 G CA 1.197 46.469 45.100 0.285 0.000 0.771 40 G HN 0.511 nan 8.290 nan 0.000 0.551 41 E N -0.181 120.122 120.200 0.171 0.000 2.118 41 E HA -0.041 4.310 4.350 0.001 0.000 0.195 41 E C 2.551 179.216 176.600 0.108 0.000 0.992 41 E CA 0.643 57.111 56.400 0.113 0.000 0.804 41 E CB -0.138 29.618 29.700 0.094 0.000 0.741 41 E HN 0.427 nan 8.360 nan 0.000 0.458 42 L N -0.378 120.952 121.223 0.179 0.000 2.179 42 L HA -0.057 4.284 4.340 0.001 0.000 0.208 42 L C 2.320 179.147 176.870 -0.072 0.000 1.096 42 L CA 0.488 55.404 54.840 0.126 0.000 0.779 42 L CB -0.370 41.888 42.059 0.332 0.000 0.922 42 L HN 0.386 nan 8.230 nan 0.000 0.443 43 W N 1.720 122.829 121.300 -0.318 0.000 2.355 43 W HA -0.199 4.461 4.660 -0.000 0.000 0.309 43 W C 2.505 178.879 176.519 -0.241 0.000 1.206 43 W CA 1.228 58.287 57.345 -0.476 0.000 1.284 43 W CB -0.017 29.348 29.460 -0.159 0.000 1.145 43 W HN 0.068 nan 8.180 nan 0.000 0.502 44 R N 0.233 120.662 120.500 -0.118 0.000 2.073 44 R HA -0.135 4.206 4.340 0.001 0.000 0.234 44 R C 2.374 178.558 176.300 -0.193 0.000 1.134 44 R CA 1.736 57.725 56.100 -0.185 0.000 0.952 44 R CB -0.965 29.299 30.300 -0.060 0.000 0.850 44 R HN 0.108 nan 8.270 nan 0.000 0.433 45 A N 0.844 123.591 122.820 -0.122 0.000 2.216 45 A HA -0.040 4.281 4.320 0.001 0.000 0.214 45 A C 1.228 178.733 177.584 -0.132 0.000 1.160 45 A CA 0.291 52.271 52.037 -0.096 0.000 0.725 45 A CB -0.335 18.644 19.000 -0.035 0.000 0.784 45 A HN 0.238 nan 8.150 nan 0.000 0.472 46 M N -1.021 118.441 119.600 -0.229 0.000 2.113 46 M HA 0.163 4.643 4.480 0.001 0.000 0.288 46 M C 0.964 177.130 176.300 -0.222 0.000 1.225 46 M CA 0.690 55.843 55.300 -0.244 0.000 1.148 46 M CB 0.671 33.032 32.600 -0.398 0.000 1.388 46 M HN 0.192 nan 8.290 nan 0.000 0.469 47 K N -0.424 119.873 120.400 -0.171 0.000 2.735 47 K HA 0.061 4.381 4.320 0.001 0.000 0.197 47 K C -0.452 176.076 176.600 -0.120 0.000 1.468 47 K CA -0.054 56.151 56.287 -0.136 0.000 1.109 47 K CB 0.346 32.795 32.500 -0.084 0.000 1.732 47 K HN 0.550 nan 8.250 nan 0.000 0.541 48 D N 2.810 123.162 120.400 -0.080 0.000 2.688 48 D HA 0.044 4.684 4.640 0.001 0.000 0.228 48 D C 0.108 176.385 176.300 -0.038 0.000 1.116 48 D CA 0.356 54.325 54.000 -0.052 0.000 1.023 48 D CB 0.157 40.941 40.800 -0.026 0.000 1.100 48 D HN 0.009 nan 8.370 nan 0.000 0.487 49 K N 0.050 120.398 120.400 -0.087 0.000 2.569 49 K HA -0.047 4.274 4.320 0.001 0.000 0.193 49 K C 1.716 178.355 176.600 0.064 0.000 1.026 49 K CA -0.005 56.258 56.287 -0.041 0.000 1.093 49 K CB 0.236 32.577 32.500 -0.265 0.000 0.849 49 K HN 0.156 nan 8.250 nan 0.000 0.509 50 S N 1.056 116.757 115.700 0.002 0.000 2.387 50 S HA -0.169 4.302 4.470 0.001 0.000 0.226 50 S C 1.866 176.439 174.600 -0.044 0.000 1.026 50 S CA 1.040 59.234 58.200 -0.011 0.000 0.972 50 S CB 0.089 63.270 63.200 -0.033 0.000 0.814 50 S HN 0.400 nan 8.310 nan 0.000 0.477 51 E N -0.300 119.807 120.200 -0.154 0.000 2.031 51 E HA -0.175 4.175 4.350 0.001 0.000 0.193 51 E C 1.617 178.035 176.600 -0.304 0.000 0.994 51 E CA 1.617 57.801 56.400 -0.360 0.000 0.800 51 E CB -0.317 28.965 29.700 -0.698 0.000 0.752 51 E HN 0.833 nan 8.360 nan 0.000 0.447 52 W N 0.700 122.097 121.300 0.162 0.000 2.518 52 W HA 0.026 4.687 4.660 0.002 0.000 0.273 52 W C 2.217 178.847 176.519 0.185 0.000 1.247 52 W CA 0.232 57.704 57.345 0.212 0.000 1.288 52 W CB 0.095 29.777 29.460 0.371 0.000 1.107 52 W HN 0.164 nan 8.180 nan 0.000 0.586 53 E N 0.594 120.990 120.200 0.326 0.000 2.072 53 E HA -0.146 4.204 4.350 0.001 0.000 0.190 53 E C 2.396 179.079 176.600 0.138 0.000 0.982 53 E CA 1.304 57.837 56.400 0.221 0.000 0.803 53 E CB -0.361 29.433 29.700 0.156 0.000 0.755 53 E HN 0.205 nan 8.360 nan 0.000 0.453 54 A N 1.325 124.196 122.820 0.084 0.000 1.902 54 A HA -0.222 4.099 4.320 0.001 0.000 0.217 54 A C 2.022 179.639 177.584 0.056 0.000 1.181 54 A CA 1.517 53.580 52.037 0.045 0.000 0.623 54 A CB -0.307 18.692 19.000 -0.001 0.000 0.818 54 A HN 0.030 nan 8.150 nan 0.000 0.443 55 K N -0.555 119.888 120.400 0.072 0.000 2.097 55 K HA -0.020 4.301 4.320 0.001 0.000 0.205 55 K C 1.984 178.656 176.600 0.119 0.000 1.050 55 K CA 1.030 57.373 56.287 0.093 0.000 0.938 55 K CB -0.228 32.347 32.500 0.125 0.000 0.718 55 K HN 0.407 nan 8.250 nan 0.000 0.442 56 A N 0.326 123.236 122.820 0.150 0.000 2.119 56 A HA 0.071 4.392 4.320 0.001 0.000 0.216 56 A C 2.054 179.692 177.584 0.089 0.000 1.152 56 A CA 1.239 53.349 52.037 0.122 0.000 0.708 56 A CB -0.299 18.788 19.000 0.145 0.000 0.805 56 A HN 0.389 nan 8.150 nan 0.000 0.460 57 A N 0.117 122.989 122.820 0.087 0.000 1.897 57 A HA -0.072 4.249 4.320 0.001 0.000 0.215 57 A C 2.073 179.698 177.584 0.068 0.000 1.181 57 A CA 1.656 53.736 52.037 0.072 0.000 0.620 57 A CB -0.377 18.661 19.000 0.063 0.000 0.821 57 A HN 0.458 nan 8.150 nan 0.000 0.443 58 K N -0.235 120.204 120.400 0.064 0.000 2.147 58 K HA -0.106 4.214 4.320 0.001 0.000 0.205 58 K C 2.137 178.779 176.600 0.069 0.000 1.049 58 K CA 1.060 57.383 56.287 0.059 0.000 0.936 58 K CB -0.281 32.249 32.500 0.050 0.000 0.722 58 K HN 0.407 nan 8.250 nan 0.000 0.446 59 A N 1.573 124.436 122.820 0.072 0.000 1.865 59 A HA -0.203 4.117 4.320 0.001 0.000 0.217 59 A C 1.922 179.570 177.584 0.106 0.000 1.191 59 A CA 1.631 53.712 52.037 0.073 0.000 0.623 59 A CB -0.412 18.616 19.000 0.046 0.000 0.826 59 A HN 0.235 nan 8.150 nan 0.000 0.444 60 K N -0.663 119.794 120.400 0.096 0.000 2.103 60 K HA -0.222 4.099 4.320 0.001 0.000 0.207 60 K C 1.686 178.395 176.600 0.181 0.000 1.048 60 K CA 1.887 58.265 56.287 0.152 0.000 0.930 60 K CB -0.336 32.229 32.500 0.107 0.000 0.716 60 K HN 0.541 nan 8.250 nan 0.000 0.444 61 D N 0.690 121.160 120.400 0.116 0.000 2.084 61 D HA -0.147 4.494 4.640 0.001 0.000 0.194 61 D C 1.499 177.851 176.300 0.085 0.000 0.990 61 D CA 1.436 55.488 54.000 0.087 0.000 0.826 61 D CB -0.009 40.828 40.800 0.062 0.000 0.971 61 D HN 0.110 nan 8.370 nan 0.000 0.453 62 D N -0.940 119.516 120.400 0.092 0.000 2.144 62 D HA -0.183 4.457 4.640 0.001 0.000 0.199 62 D C 1.702 178.064 176.300 0.102 0.000 0.984 62 D CA 0.673 54.722 54.000 0.082 0.000 0.834 62 D CB -0.372 40.475 40.800 0.078 0.000 0.955 62 D HN 0.353 nan 8.370 nan 0.000 0.465 63 Y N 1.664 121.974 120.300 0.017 0.000 2.200 63 Y HA -0.152 4.399 4.550 0.000 0.000 0.290 63 Y C 1.649 177.558 175.900 0.015 0.000 1.137 63 Y CA 1.396 59.503 58.100 0.011 0.000 1.163 63 Y CB -0.066 38.399 38.460 0.008 0.000 0.988 63 Y HN -0.198 nan 8.280 nan 0.000 0.518 64 D N 0.235 120.602 120.400 -0.055 0.000 2.092 64 D HA -0.182 4.458 4.640 0.001 0.000 0.193 64 D C 2.233 178.447 176.300 -0.144 0.000 0.994 64 D CA 1.726 55.645 54.000 -0.135 0.000 0.828 64 D CB -0.306 40.502 40.800 0.013 0.000 0.963 64 D HN 0.400 nan 8.370 nan 0.000 0.450 65 R N 0.894 121.357 120.500 -0.063 0.000 2.113 65 R HA -0.150 4.191 4.340 0.001 0.000 0.244 65 R C 2.358 178.623 176.300 -0.059 0.000 1.142 65 R CA 1.560 57.636 56.100 -0.040 0.000 0.953 65 R CB -0.436 29.859 30.300 -0.008 0.000 0.860 65 R HN 0.126 nan 8.270 nan 0.000 0.438 66 A N 0.790 123.556 122.820 -0.090 0.000 1.845 66 A HA -0.134 4.186 4.320 0.001 0.000 0.215 66 A C 2.448 179.976 177.584 -0.092 0.000 1.195 66 A CA 1.635 53.625 52.037 -0.078 0.000 0.616 66 A CB -0.788 18.166 19.000 -0.077 0.000 0.832 66 A HN 0.129 nan 8.150 nan 0.000 0.443 67 V N 0.899 120.651 119.914 -0.270 0.000 2.287 67 V HA -0.290 3.831 4.120 0.001 0.000 0.248 67 V C 2.682 178.768 176.094 -0.014 0.000 1.053 67 V CA 2.424 64.604 62.300 -0.200 0.000 1.027 67 V CB -0.644 30.922 31.823 -0.428 0.000 0.646 67 V HN 0.658 nan 8.190 nan 0.000 0.447 68 K N -0.356 120.009 120.400 -0.058 0.000 2.097 68 K HA -0.219 4.102 4.320 0.001 0.000 0.206 68 K C 2.121 178.729 176.600 0.014 0.000 1.049 68 K CA 1.522 57.802 56.287 -0.013 0.000 0.933 68 K CB -0.141 32.343 32.500 -0.027 0.000 0.717 68 K HN 0.364 nan 8.250 nan 0.000 0.442 69 E N -0.026 120.187 120.200 0.022 0.000 2.152 69 E HA -0.112 4.239 4.350 0.001 0.000 0.192 69 E C 1.727 178.368 176.600 0.069 0.000 0.983 69 E CA 0.532 56.953 56.400 0.034 0.000 0.818 69 E CB -0.224 29.494 29.700 0.031 0.000 0.758 69 E HN 0.314 nan 8.360 nan 0.000 0.467 70 F N 1.753 121.674 119.950 -0.050 0.000 2.074 70 F HA -0.054 4.474 4.527 0.001 0.000 0.293 70 F C 2.103 177.885 175.800 -0.031 0.000 1.116 70 F CA 1.392 59.370 58.000 -0.037 0.000 1.212 70 F CB -0.059 38.915 39.000 -0.043 0.000 0.998 70 F HN -0.064 nan 8.300 nan 0.000 0.471 71 E N 0.167 120.404 120.200 0.063 0.000 2.209 71 E HA -0.187 4.164 4.350 0.001 0.000 0.196 71 E C 2.099 178.634 176.600 -0.108 0.000 0.993 71 E CA 0.867 57.238 56.400 -0.048 0.000 0.819 71 E CB -0.240 29.503 29.700 0.072 0.000 0.745 71 E HN 0.551 nan 8.360 nan 0.000 0.477 72 A N 1.263 124.037 122.820 -0.077 0.000 1.862 72 A HA -0.007 4.313 4.320 0.001 0.000 0.211 72 A C 1.481 179.007 177.584 -0.096 0.000 1.220 72 A CA 0.368 52.364 52.037 -0.069 0.000 0.616 72 A CB 0.005 18.984 19.000 -0.036 0.000 0.878 72 A HN 0.044 nan 8.150 nan 0.000 0.453 73 N N 1.171 119.814 118.700 -0.096 0.000 2.878 73 N HA 0.329 5.069 4.740 0.001 0.000 0.282 73 N C 0.622 176.041 175.510 -0.152 0.000 1.284 73 N CA 1.011 54.005 53.050 -0.094 0.000 1.053 73 N CB -0.618 37.838 38.487 -0.052 0.000 1.382 73 N HN 0.707 nan 8.380 nan 0.000 0.529 74 G N 0.000 108.677 108.800 -0.205 0.000 5.446 74 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 74 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 74 G CA 0.000 44.946 45.100 -0.257 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925