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_A 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 0.000 174.510 174.600 -0.150 0.000 0.000 2 S CA 0.000 58.255 58.200 0.092 0.000 0.000 2 S CB 0.000 63.337 63.200 0.228 0.000 0.000 3 D N 2.669 122.945 120.400 -0.206 0.000 2.752 3 D HA -0.007 4.695 4.640 0.104 0.000 0.225 3 D C 0.300 176.277 176.300 -0.539 0.000 1.104 3 D CA 1.023 54.853 54.000 -0.284 0.000 0.832 3 D CB 0.209 40.886 40.800 -0.205 0.000 1.161 3 D HN 0.496 nan 8.370 nan 0.000 0.505 4 K N 2.510 122.706 120.400 -0.341 0.000 2.270 4 K HA 0.411 4.793 4.320 0.104 0.000 0.276 4 K C -2.523 173.942 176.600 -0.226 0.000 1.023 4 K CA -1.327 54.771 56.287 -0.315 0.000 0.955 4 K CB 0.272 32.695 32.500 -0.128 0.000 0.975 4 K HN 0.005 nan 8.250 nan 0.000 0.471 5 P HA 0.074 nan 4.420 nan 0.000 0.271 5 P C -0.971 176.393 177.300 0.107 0.000 1.218 5 P CA -0.385 62.705 63.100 -0.015 0.000 0.780 5 P CB 0.525 32.269 31.700 0.073 0.000 0.901 6 K N 1.944 122.393 120.400 0.081 0.000 2.319 6 K HA 0.159 4.541 4.320 0.104 0.000 0.265 6 K C 0.684 177.331 176.600 0.077 0.000 1.000 6 K CA -0.338 55.986 56.287 0.061 0.000 0.943 6 K CB 0.410 32.916 32.500 0.011 0.000 0.950 6 K HN 0.348 nan 8.250 nan 0.000 0.485 7 R N 2.035 122.489 120.500 -0.077 0.000 2.679 7 R HA 0.085 4.487 4.340 0.104 0.000 0.268 7 R C -2.108 173.966 176.300 -0.376 0.000 1.044 7 R CA -1.374 54.479 56.100 -0.412 0.000 1.105 7 R CB -0.403 29.731 30.300 -0.276 0.000 0.989 7 R HN 0.481 nan 8.270 nan 0.000 0.447 8 P HA 0.090 nan 4.420 nan 0.000 0.272 8 P C -0.051 177.166 177.300 -0.138 0.000 1.223 8 P CA -0.184 62.774 63.100 -0.237 0.000 0.784 8 P CB 0.463 32.043 31.700 -0.200 0.000 0.923 9 L N 0.941 122.125 121.223 -0.065 0.000 2.452 9 L HA 0.180 4.583 4.340 0.104 0.000 0.267 9 L C 1.169 178.022 176.870 -0.029 0.000 1.188 9 L CA -0.057 54.752 54.840 -0.052 0.000 0.821 9 L CB 0.203 42.237 42.059 -0.041 0.000 1.102 9 L HN 0.495 nan 8.230 nan 0.000 0.470 10 S N 1.094 116.775 115.700 -0.032 0.000 2.617 10 S HA 0.474 5.006 4.470 0.104 0.000 0.283 10 S C 0.981 175.586 174.600 0.008 0.000 1.189 10 S CA -0.304 57.898 58.200 0.004 0.000 1.036 10 S CB 1.758 64.965 63.200 0.010 0.000 1.014 10 S HN 0.727 nan 8.310 nan 0.000 0.522 11 A N 1.747 124.626 122.820 0.099 0.000 1.909 11 A HA -0.225 4.158 4.320 0.104 0.000 0.221 11 A C 1.890 179.370 177.584 -0.173 0.000 1.223 11 A CA 2.456 54.605 52.037 0.187 0.000 0.658 11 A CB -1.811 17.434 19.000 0.408 0.000 0.831 11 A HN 1.176 nan 8.150 nan 0.000 0.462 12 Y N 0.407 120.357 120.300 -0.584 0.000 2.097 12 Y HA -0.115 4.470 4.550 0.059 0.000 0.282 12 Y C 2.723 178.275 175.900 -0.580 0.000 1.152 12 Y CA 1.639 59.036 58.100 -1.172 0.000 1.136 12 Y CB -0.834 37.015 38.460 -1.018 0.000 0.975 12 Y HN 0.323 nan 8.280 nan 0.000 0.498 13 A N 0.285 122.824 122.820 -0.468 0.000 1.933 13 A HA -0.132 4.250 4.320 0.104 0.000 0.218 13 A C 2.379 179.706 177.584 -0.428 0.000 1.175 13 A CA 1.717 53.481 52.037 -0.456 0.000 0.628 13 A CB -1.127 17.753 19.000 -0.200 0.000 0.814 13 A HN 0.575 nan 8.150 nan 0.000 0.444 14 L N -2.320 118.725 121.223 -0.296 0.000 1.976 14 L HA -0.218 4.184 4.340 0.104 0.000 0.209 14 L C 2.532 179.068 176.870 -0.556 0.000 1.071 14 L CA 1.993 56.702 54.840 -0.219 0.000 0.746 14 L CB -0.707 41.402 42.059 0.084 0.000 0.890 14 L HN 0.785 nan 8.230 nan 0.000 0.432 15 W N 0.982 121.565 121.300 -1.196 0.000 2.290 15 W HA -0.352 4.355 4.660 0.078 0.000 0.328 15 W C 2.374 178.306 176.519 -0.979 0.000 1.272 15 W CA 2.052 58.282 57.345 -1.858 0.000 1.262 15 W CB -0.736 27.703 29.460 -1.701 0.000 1.151 15 W HN 0.076 nan 8.180 nan 0.000 0.473 16 L N 2.124 122.663 121.223 -1.141 0.000 1.997 16 L HA -0.362 4.041 4.340 0.104 0.000 0.216 16 L C 2.201 178.548 176.870 -0.872 0.000 1.074 16 L CA 2.850 56.918 54.840 -1.287 0.000 0.763 16 L CB -1.517 39.950 42.059 -0.986 0.000 0.890 16 L HN 0.066 nan 8.230 nan 0.000 0.434 17 N N -0.355 117.987 118.700 -0.598 0.000 2.049 17 N HA -0.248 4.555 4.740 0.104 0.000 0.198 17 N C 2.086 177.382 175.510 -0.357 0.000 1.030 17 N CA 1.922 54.741 53.050 -0.384 0.000 0.870 17 N CB -0.802 37.532 38.487 -0.255 0.000 1.045 17 N HN 0.674 nan 8.380 nan 0.000 0.434 18 S N -0.732 114.729 115.700 -0.399 0.000 2.447 18 S HA 0.116 4.649 4.470 0.104 0.000 0.233 18 S C 1.424 175.835 174.600 -0.315 0.000 1.006 18 S CA 0.907 58.968 58.200 -0.232 0.000 0.957 18 S CB 0.027 63.228 63.200 0.000 0.000 0.773 18 S HN 0.340 nan 8.310 nan 0.000 0.507 19 A N 0.175 122.609 122.820 -0.642 0.000 2.538 19 A HA 0.491 4.874 4.320 0.104 0.000 0.269 19 A C 1.815 179.088 177.584 -0.519 0.000 1.231 19 A CA -0.372 51.295 52.037 -0.616 0.000 0.948 19 A CB -0.148 18.227 19.000 -1.041 0.000 1.110 19 A HN 0.432 nan 8.150 nan 0.000 0.529 20 R N 0.617 120.850 120.500 -0.444 0.000 2.064 20 R HA -0.099 4.304 4.340 0.104 0.000 0.228 20 R C 1.430 177.617 176.300 -0.187 0.000 1.144 20 R CA 1.654 57.566 56.100 -0.313 0.000 0.932 20 R CB -0.094 30.044 30.300 -0.270 0.000 0.833 20 R HN 0.447 nan 8.270 nan 0.000 0.429 21 E N 0.306 120.418 120.200 -0.148 0.000 2.267 21 E HA -0.169 4.244 4.350 0.104 0.000 0.197 21 E C 1.770 178.330 176.600 -0.067 0.000 0.998 21 E CA 1.116 57.462 56.400 -0.091 0.000 0.830 21 E CB -0.243 29.414 29.700 -0.072 0.000 0.751 21 E HN 0.269 nan 8.360 nan 0.000 0.491 22 S N 0.877 116.532 115.700 -0.075 0.000 2.345 22 S HA -0.093 4.440 4.470 0.104 0.000 0.219 22 S C 2.129 176.716 174.600 -0.022 0.000 1.031 22 S CA 0.577 58.757 58.200 -0.034 0.000 0.984 22 S CB -0.217 62.973 63.200 -0.017 0.000 0.874 22 S HN 0.185 nan 8.310 nan 0.000 0.451 23 I N 1.749 122.295 120.570 -0.041 0.000 2.151 23 I HA -0.254 3.978 4.170 0.104 0.000 0.243 23 I C 2.755 178.863 176.117 -0.015 0.000 1.080 23 I CA 1.603 62.894 61.300 -0.014 0.000 1.339 23 I CB -0.401 37.580 38.000 -0.032 0.000 1.039 23 I HN 0.323 nan 8.210 nan 0.000 0.409 24 K N 0.223 120.601 120.400 -0.037 0.000 2.059 24 K HA -0.271 4.112 4.320 0.104 0.000 0.212 24 K C 2.311 178.902 176.600 -0.015 0.000 1.050 24 K CA 1.730 58.000 56.287 -0.029 0.000 0.927 24 K CB -0.329 32.146 32.500 -0.041 0.000 0.714 24 K HN 0.317 nan 8.250 nan 0.000 0.447 25 R N 1.277 121.769 120.500 -0.013 0.000 2.090 25 R HA -0.123 4.280 4.340 0.104 0.000 0.228 25 R C 1.832 178.135 176.300 0.005 0.000 1.110 25 R CA 1.373 57.470 56.100 -0.004 0.000 0.973 25 R CB 0.019 30.317 30.300 -0.004 0.000 0.869 25 R HN 0.170 nan 8.270 nan 0.000 0.440 26 E N -0.127 120.079 120.200 0.010 0.000 2.418 26 E HA -0.044 4.369 4.350 0.104 0.000 0.197 26 E C -0.408 176.203 176.600 0.018 0.000 1.026 26 E CA 0.544 56.956 56.400 0.019 0.000 0.862 26 E CB 0.324 30.043 29.700 0.031 0.000 0.799 26 E HN 0.274 nan 8.360 nan 0.000 0.518 27 N N 1.111 119.818 118.700 0.012 0.000 2.711 27 N HA 0.179 4.982 4.740 0.104 0.000 0.263 27 N C -2.815 172.698 175.510 0.004 0.000 1.667 27 N CA -1.033 52.023 53.050 0.011 0.000 0.785 27 N CB 1.511 40.007 38.487 0.015 0.000 1.231 27 N HN -0.032 nan 8.380 nan 0.000 0.503 28 P HA 0.023 nan 4.420 nan 0.000 0.265 28 P C 0.916 178.215 177.300 -0.002 0.000 1.187 28 P CA 0.811 63.910 63.100 -0.001 0.000 0.766 28 P CB 0.443 32.143 31.700 0.000 0.000 0.820 29 G N 2.547 111.344 108.800 -0.005 0.000 2.323 29 G HA2 -0.284 3.738 3.960 0.104 0.000 0.292 29 G HA3 -0.284 3.738 3.960 0.104 0.000 0.292 29 G C 0.127 175.024 174.900 -0.004 0.000 1.040 29 G CA -0.146 44.951 45.100 -0.006 0.000 0.942 29 G HN 0.628 nan 8.290 nan 0.000 0.506 30 I N 0.423 120.989 120.570 -0.006 0.000 2.588 30 I HA 0.375 4.608 4.170 0.104 0.000 0.283 30 I C 0.943 177.056 176.117 -0.006 0.000 1.119 30 I CA -0.956 60.341 61.300 -0.004 0.000 1.419 30 I CB 0.421 38.419 38.000 -0.005 0.000 1.394 30 I HN 0.253 nan 8.210 nan 0.000 0.562 31 K N 7.485 127.883 120.400 -0.003 0.000 2.339 31 K HA 0.128 4.510 4.320 0.104 0.000 0.286 31 K C 1.152 177.749 176.600 -0.005 0.000 1.050 31 K CA -0.118 56.166 56.287 -0.004 0.000 0.956 31 K CB 0.927 33.426 32.500 -0.001 0.000 0.990 31 K HN 0.626 nan 8.250 nan 0.000 0.475 32 V N 0.505 120.413 119.914 -0.010 0.000 2.546 32 V HA -0.336 3.847 4.120 0.104 0.000 0.254 32 V C 2.376 178.467 176.094 -0.005 0.000 1.076 32 V CA 2.353 64.645 62.300 -0.014 0.000 1.087 32 V CB -1.784 30.027 31.823 -0.020 0.000 0.674 32 V HN 0.910 nan 8.190 nan 0.000 0.470 33 T N -0.157 114.396 114.554 -0.000 0.000 2.624 33 T HA -0.319 4.094 4.350 0.104 0.000 0.268 33 T C 1.752 176.461 174.700 0.015 0.000 1.041 33 T CA 2.225 64.329 62.100 0.006 0.000 1.159 33 T CB -0.769 68.102 68.868 0.005 0.000 0.863 33 T HN 0.709 nan 8.240 nan 0.000 0.434 34 E N 0.507 120.716 120.200 0.014 0.000 2.216 34 E HA 0.054 4.466 4.350 0.104 0.000 0.192 34 E C 2.494 179.113 176.600 0.030 0.000 0.988 34 E CA 0.572 56.985 56.400 0.023 0.000 0.834 34 E CB -0.283 29.429 29.700 0.019 0.000 0.772 34 E HN 0.337 nan 8.360 nan 0.000 0.479 35 V N 1.877 121.801 119.914 0.017 0.000 2.324 35 V HA -0.334 3.848 4.120 0.104 0.000 0.250 35 V C 2.401 178.517 176.094 0.037 0.000 1.060 35 V CA 2.135 64.442 62.300 0.012 0.000 1.042 35 V CB -0.603 31.207 31.823 -0.022 0.000 0.650 35 V HN 0.321 nan 8.190 nan 0.000 0.450 36 A N -0.770 122.074 122.820 0.039 0.000 1.883 36 A HA -0.218 4.164 4.320 0.104 0.000 0.217 36 A C 2.293 179.944 177.584 0.112 0.000 1.186 36 A CA 1.829 53.911 52.037 0.075 0.000 0.624 36 A CB -0.480 18.551 19.000 0.052 0.000 0.822 36 A HN 0.438 nan 8.150 nan 0.000 0.444 37 K N -0.228 120.219 120.400 0.079 0.000 1.991 37 K HA -0.108 4.275 4.320 0.104 0.000 0.212 37 K C 2.105 178.772 176.600 0.112 0.000 1.049 37 K CA 1.463 57.797 56.287 0.080 0.000 0.932 37 K CB -0.506 32.026 32.500 0.052 0.000 0.717 37 K HN 0.448 nan 8.250 nan 0.000 0.441 38 R N -0.081 120.483 120.500 0.108 0.000 2.127 38 R HA -0.092 4.311 4.340 0.104 0.000 0.238 38 R C 2.365 178.799 176.300 0.223 0.000 1.134 38 R CA 1.199 57.377 56.100 0.131 0.000 0.975 38 R CB -0.576 29.782 30.300 0.098 0.000 0.865 38 R HN 0.356 nan 8.270 nan 0.000 0.447 39 G N 0.524 109.481 108.800 0.261 0.000 2.421 39 G HA2 -0.231 3.792 3.960 0.104 0.000 0.216 39 G HA3 -0.231 3.792 3.960 0.104 0.000 0.216 39 G C 1.537 176.785 174.900 0.581 0.000 1.171 39 G CA 0.896 46.285 45.100 0.482 0.000 0.775 39 G HN 0.442 nan 8.290 nan 0.000 0.543 40 G N 0.913 109.933 108.800 0.366 0.000 2.459 40 G HA2 -0.198 3.824 3.960 0.104 0.000 0.217 40 G HA3 -0.198 3.824 3.960 0.104 0.000 0.217 40 G C 1.600 176.621 174.900 0.202 0.000 1.183 40 G CA 1.229 46.473 45.100 0.239 0.000 0.776 40 G HN 0.539 nan 8.290 nan 0.000 0.552 41 E N 0.234 120.528 120.200 0.156 0.000 2.070 41 E HA -0.144 4.268 4.350 0.104 0.000 0.197 41 E C 2.561 179.215 176.600 0.091 0.000 1.004 41 E CA 0.990 57.450 56.400 0.101 0.000 0.805 41 E CB -0.289 29.464 29.700 0.090 0.000 0.744 41 E HN 0.415 nan 8.360 nan 0.000 0.451 42 L N 0.049 121.368 121.223 0.161 0.000 2.156 42 L HA -0.095 4.307 4.340 0.104 0.000 0.208 42 L C 2.408 179.231 176.870 -0.078 0.000 1.095 42 L CA 0.697 55.605 54.840 0.113 0.000 0.770 42 L CB -0.364 41.882 42.059 0.312 0.000 0.914 42 L HN 0.373 nan 8.230 nan 0.000 0.439 43 W N 1.258 122.378 121.300 -0.299 0.000 2.381 43 W HA -0.154 4.561 4.660 0.090 0.000 0.301 43 W C 2.418 178.788 176.519 -0.247 0.000 1.205 43 W CA 1.115 58.183 57.345 -0.462 0.000 1.285 43 W CB 0.015 29.342 29.460 -0.222 0.000 1.133 43 W HN 0.077 nan 8.180 nan 0.000 0.521 44 R N 0.054 120.462 120.500 -0.153 0.000 2.090 44 R HA -0.074 4.328 4.340 0.104 0.000 0.228 44 R C 2.440 178.609 176.300 -0.219 0.000 1.110 44 R CA 1.323 57.298 56.100 -0.207 0.000 0.973 44 R CB -0.616 29.642 30.300 -0.071 0.000 0.869 44 R HN 0.088 nan 8.270 nan 0.000 0.440 45 A N 0.992 123.716 122.820 -0.159 0.000 2.014 45 A HA -0.069 4.313 4.320 0.104 0.000 0.218 45 A C 1.307 178.782 177.584 -0.180 0.000 1.163 45 A CA 0.238 52.198 52.037 -0.128 0.000 0.652 45 A CB -0.264 18.700 19.000 -0.061 0.000 0.808 45 A HN 0.262 nan 8.150 nan 0.000 0.449 46 M N 0.497 119.923 119.600 -0.290 0.000 2.356 46 M HA 0.123 4.666 4.480 0.104 0.000 0.348 46 M C 0.291 176.404 176.300 -0.312 0.000 1.595 46 M CA 0.354 55.464 55.300 -0.317 0.000 1.095 46 M CB 0.501 32.800 32.600 -0.502 0.000 1.963 46 M HN 0.147 nan 8.290 nan 0.000 0.459 47 K N 1.910 122.197 120.400 -0.188 0.000 2.242 47 K HA 0.094 4.476 4.320 0.104 0.000 0.200 47 K C -0.158 176.362 176.600 -0.133 0.000 1.050 47 K CA 0.468 56.663 56.287 -0.153 0.000 0.981 47 K CB 0.240 32.681 32.500 -0.098 0.000 0.795 47 K HN 0.582 nan 8.250 nan 0.000 0.477 48 D N 0.927 121.264 120.400 -0.105 0.000 2.443 48 D HA 0.150 4.853 4.640 0.104 0.000 0.221 48 D C -0.353 175.915 176.300 -0.055 0.000 1.097 48 D CA -0.049 53.910 54.000 -0.068 0.000 0.865 48 D CB 0.743 41.522 40.800 -0.035 0.000 1.034 48 D HN -0.107 nan 8.370 nan 0.000 0.511 49 K N 1.148 121.511 120.400 -0.062 0.000 2.387 49 K HA 0.030 4.413 4.320 0.104 0.000 0.203 49 K C 1.763 178.425 176.600 0.104 0.000 1.030 49 K CA 0.008 56.308 56.287 0.023 0.000 1.099 49 K CB 0.566 32.984 32.500 -0.137 0.000 0.863 49 K HN 0.314 nan 8.250 nan 0.000 0.529 50 S N 1.305 117.011 115.700 0.011 0.000 2.382 50 S HA -0.249 4.283 4.470 0.104 0.000 0.228 50 S C 2.002 176.575 174.600 -0.045 0.000 1.027 50 S CA 1.569 59.767 58.200 -0.003 0.000 0.991 50 S CB -0.051 63.132 63.200 -0.028 0.000 0.823 50 S HN 0.434 nan 8.310 nan 0.000 0.469 51 E N 0.211 120.300 120.200 -0.185 0.000 2.070 51 E HA -0.206 4.206 4.350 0.104 0.000 0.197 51 E C 1.626 178.036 176.600 -0.317 0.000 1.004 51 E CA 1.784 57.940 56.400 -0.407 0.000 0.805 51 E CB -0.508 28.712 29.700 -0.800 0.000 0.744 51 E HN 0.856 nan 8.360 nan 0.000 0.451 52 W N 0.658 122.060 121.300 0.169 0.000 2.576 52 W HA 0.088 4.786 4.660 0.062 0.000 0.270 52 W C 2.307 178.939 176.519 0.188 0.000 1.255 52 W CA -0.053 57.424 57.345 0.220 0.000 1.314 52 W CB 0.260 29.952 29.460 0.387 0.000 1.101 52 W HN 0.039 nan 8.180 nan 0.000 0.595 53 E N 0.646 121.044 120.200 0.330 0.000 2.107 53 E HA -0.123 4.289 4.350 0.104 0.000 0.191 53 E C 2.272 178.959 176.600 0.146 0.000 0.982 53 E CA 1.351 57.885 56.400 0.224 0.000 0.809 53 E CB -0.639 29.159 29.700 0.162 0.000 0.756 53 E HN 0.275 nan 8.360 nan 0.000 0.459 54 A N 1.898 124.776 122.820 0.096 0.000 1.897 54 A HA -0.136 4.246 4.320 0.104 0.000 0.215 54 A C 2.093 179.717 177.584 0.068 0.000 1.181 54 A CA 1.086 53.157 52.037 0.056 0.000 0.620 54 A CB -0.224 18.781 19.000 0.009 0.000 0.821 54 A HN 0.036 nan 8.150 nan 0.000 0.443 55 K N -0.224 120.227 120.400 0.085 0.000 2.057 55 K HA -0.101 4.282 4.320 0.104 0.000 0.207 55 K C 2.296 178.982 176.600 0.143 0.000 1.049 55 K CA 1.141 57.498 56.287 0.117 0.000 0.931 55 K CB -0.341 32.264 32.500 0.174 0.000 0.714 55 K HN 0.437 nan 8.250 nan 0.000 0.440 56 A N 1.518 124.444 122.820 0.177 0.000 1.940 56 A HA -0.142 4.241 4.320 0.104 0.000 0.219 56 A C 2.350 179.998 177.584 0.106 0.000 1.176 56 A CA 1.914 54.038 52.037 0.145 0.000 0.631 56 A CB -0.541 18.561 19.000 0.169 0.000 0.814 56 A HN 0.353 nan 8.150 nan 0.000 0.446 57 A N -0.648 122.232 122.820 0.100 0.000 1.873 57 A HA -0.112 4.270 4.320 0.104 0.000 0.215 57 A C 2.149 179.779 177.584 0.077 0.000 1.186 57 A CA 1.833 53.919 52.037 0.082 0.000 0.616 57 A CB -0.384 18.657 19.000 0.070 0.000 0.823 57 A HN 0.287 nan 8.150 nan 0.000 0.442 58 K N 0.094 120.538 120.400 0.073 0.000 2.063 58 K HA -0.081 4.302 4.320 0.104 0.000 0.208 58 K C 2.202 178.852 176.600 0.083 0.000 1.048 58 K CA 1.459 57.788 56.287 0.069 0.000 0.928 58 K CB -0.771 31.764 32.500 0.059 0.000 0.713 58 K HN 0.405 nan 8.250 nan 0.000 0.442 59 A N 1.092 123.964 122.820 0.087 0.000 1.940 59 A HA -0.233 4.149 4.320 0.104 0.000 0.219 59 A C 2.158 179.810 177.584 0.113 0.000 1.176 59 A CA 2.280 54.371 52.037 0.090 0.000 0.631 59 A CB -0.374 18.669 19.000 0.073 0.000 0.814 59 A HN 0.340 nan 8.150 nan 0.000 0.446 60 K N -0.219 120.246 120.400 0.108 0.000 2.031 60 K HA -0.133 4.250 4.320 0.104 0.000 0.205 60 K C 1.824 178.535 176.600 0.185 0.000 1.049 60 K CA 1.601 57.974 56.287 0.145 0.000 0.939 60 K CB -0.293 32.271 32.500 0.106 0.000 0.717 60 K HN 0.368 nan 8.250 nan 0.000 0.438 61 D N 0.620 121.094 120.400 0.124 0.000 2.104 61 D HA -0.169 4.534 4.640 0.104 0.000 0.194 61 D C 1.191 177.549 176.300 0.095 0.000 0.994 61 D CA 1.356 55.414 54.000 0.097 0.000 0.830 61 D CB -0.100 40.742 40.800 0.070 0.000 0.959 61 D HN 0.236 nan 8.370 nan 0.000 0.452 62 D N -0.858 119.607 120.400 0.107 0.000 2.117 62 D HA -0.173 4.529 4.640 0.104 0.000 0.197 62 D C 1.852 178.229 176.300 0.128 0.000 0.987 62 D CA 0.688 54.749 54.000 0.102 0.000 0.829 62 D CB -0.601 40.260 40.800 0.101 0.000 0.961 62 D HN 0.407 nan 8.370 nan 0.000 0.460 63 Y N 1.304 121.633 120.300 0.048 0.000 2.293 63 Y HA -0.121 4.506 4.550 0.130 0.000 0.291 63 Y C 1.632 177.564 175.900 0.054 0.000 1.137 63 Y CA 1.298 59.428 58.100 0.051 0.000 1.202 63 Y CB 0.080 38.565 38.460 0.041 0.000 0.990 63 Y HN -0.156 nan 8.280 nan 0.000 0.537 64 D N 0.112 120.511 120.400 -0.002 0.000 2.117 64 D HA -0.129 4.574 4.640 0.104 0.000 0.198 64 D C 2.142 178.384 176.300 -0.097 0.000 0.982 64 D CA 1.106 55.048 54.000 -0.096 0.000 0.828 64 D CB -0.056 40.768 40.800 0.040 0.000 0.967 64 D HN 0.373 nan 8.370 nan 0.000 0.464 65 R N 0.830 121.311 120.500 -0.031 0.000 2.082 65 R HA -0.092 4.311 4.340 0.104 0.000 0.234 65 R C 2.338 178.619 176.300 -0.032 0.000 1.136 65 R CA 1.561 57.648 56.100 -0.021 0.000 0.935 65 R CB -0.345 29.959 30.300 0.007 0.000 0.842 65 R HN 0.058 nan 8.270 nan 0.000 0.430 66 A N 0.023 122.836 122.820 -0.013 0.000 2.067 66 A HA -0.076 4.307 4.320 0.104 0.000 0.219 66 A C 2.237 179.865 177.584 0.073 0.000 1.158 66 A CA 1.089 53.162 52.037 0.059 0.000 0.661 66 A CB -0.281 18.794 19.000 0.126 0.000 0.801 66 A HN 0.170 nan 8.150 nan 0.000 0.452 67 V N 0.348 120.179 119.914 -0.139 0.000 2.379 67 V HA -0.216 3.966 4.120 0.104 0.000 0.245 67 V C 2.561 178.628 176.094 -0.045 0.000 1.044 67 V CA 2.194 64.393 62.300 -0.169 0.000 1.036 67 V CB -0.423 31.122 31.823 -0.462 0.000 0.664 67 V HN 0.761 nan 8.190 nan 0.000 0.453 68 K N 0.493 120.857 120.400 -0.061 0.000 2.032 68 K HA -0.245 4.138 4.320 0.104 0.000 0.209 68 K C 1.645 178.225 176.600 -0.033 0.000 1.048 68 K CA 2.187 58.452 56.287 -0.038 0.000 0.927 68 K CB -0.157 32.318 32.500 -0.041 0.000 0.712 68 K HN 0.387 nan 8.250 nan 0.000 0.441 69 E N -0.833 119.331 120.200 -0.060 0.000 2.445 69 E HA 0.027 4.439 4.350 0.104 0.000 0.189 69 E C 0.131 176.562 176.600 -0.281 0.000 1.069 69 E CA 0.111 56.418 56.400 -0.156 0.000 0.871 69 E CB 0.148 29.728 29.700 -0.201 0.000 0.991 69 E HN 0.284 nan 8.360 nan 0.000 0.481 70 F N -0.356 119.567 119.950 -0.045 0.000 2.728 70 F HA 0.193 4.781 4.527 0.102 0.000 0.314 70 F C 1.620 177.402 175.800 -0.030 0.000 1.094 70 F CA -0.033 57.946 58.000 -0.035 0.000 1.217 70 F CB 0.772 39.749 39.000 -0.037 0.000 1.056 70 F HN -0.000 nan 8.300 nan 0.000 0.577 71 E N 0.171 120.435 120.200 0.108 0.000 2.216 71 E HA -0.013 4.399 4.350 0.104 0.000 0.192 71 E C 2.140 178.757 176.600 0.029 0.000 0.988 71 E CA 0.919 57.354 56.400 0.058 0.000 0.834 71 E CB -0.065 29.652 29.700 0.028 0.000 0.772 71 E HN 0.352 nan 8.360 nan 0.000 0.479 72 A N 2.730 125.549 122.820 -0.002 0.000 1.832 72 A HA -0.114 4.268 4.320 0.104 0.000 0.214 72 A C 1.213 178.783 177.584 -0.023 0.000 1.242 72 A CA 0.901 52.923 52.037 -0.025 0.000 0.603 72 A CB -0.895 18.072 19.000 -0.055 0.000 0.902 72 A HN 0.337 nan 8.150 nan 0.000 0.455 73 N N 0.614 119.277 118.700 -0.061 0.000 3.050 73 N HA 0.411 5.213 4.740 0.104 0.000 0.289 73 N C 0.315 175.854 175.510 0.048 0.000 1.209 73 N CA 0.378 53.402 53.050 -0.044 0.000 1.154 73 N CB 0.278 38.694 38.487 -0.119 0.000 1.444 73 N HN 0.414 nan 8.380 nan 0.000 0.529 74 G N 0.000 108.837 108.800 0.061 0.000 5.446 74 G HA2 0.000 4.023 3.960 0.104 0.000 0.244 74 G HA3 0.000 4.023 3.960 0.104 0.000 0.244 74 G CA 0.000 45.156 45.100 0.093 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925