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 1rhz_1_B DATA FIRST_RESID 2 DATA SEQUENCE TDFNQKIEQL KEFIEECRRV WLVLKKPTKD EYLAVAKVTA LGISLLGIIG DATA SEQUENCE YIIHVPATYI KGILK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.758 174.700 0.097 0.000 1.109 2 T CA 0.000 62.145 62.100 0.074 0.000 1.349 2 T CB 0.000 68.895 68.868 0.046 0.000 0.612 3 D N 1.127 121.581 120.400 0.091 0.000 2.170 3 D HA -0.105 4.529 4.640 -0.010 0.000 0.193 3 D C 1.696 178.061 176.300 0.107 0.000 1.004 3 D CA 1.430 55.480 54.000 0.082 0.000 0.860 3 D CB -0.251 40.595 40.800 0.077 0.000 0.931 3 D HN 0.233 nan 8.370 nan 0.000 0.448 4 F N 2.091 122.039 119.950 -0.002 0.000 2.091 4 F HA -0.231 4.292 4.527 -0.008 0.000 0.299 4 F C 2.149 177.948 175.800 -0.002 0.000 1.103 4 F CA 1.323 59.321 58.000 -0.004 0.000 1.228 4 F CB -0.235 38.762 39.000 -0.005 0.000 0.984 4 F HN -0.078 nan 8.300 nan 0.000 0.477 5 N N 0.048 118.845 118.700 0.162 0.000 2.069 5 N HA -0.199 4.535 4.740 -0.010 0.000 0.191 5 N C 1.876 177.382 175.510 -0.007 0.000 1.031 5 N CA 1.349 54.440 53.050 0.069 0.000 0.852 5 N CB -0.588 37.945 38.487 0.076 0.000 1.018 5 N HN 0.353 nan 8.380 nan 0.000 0.423 6 Q N 1.504 121.306 119.800 0.003 0.000 1.956 6 Q HA -0.123 4.212 4.340 -0.010 0.000 0.208 6 Q C 2.011 177.979 176.000 -0.053 0.000 0.998 6 Q CA 1.476 57.271 55.803 -0.014 0.000 0.855 6 Q CB -0.576 28.162 28.738 0.001 0.000 0.928 6 Q HN 0.423 nan 8.270 nan 0.000 0.418 7 K N 0.191 120.538 120.400 -0.088 0.000 2.089 7 K HA -0.173 4.141 4.320 -0.010 0.000 0.210 7 K C 2.247 178.747 176.600 -0.167 0.000 1.048 7 K CA 1.552 57.760 56.287 -0.133 0.000 0.926 7 K CB -0.427 31.959 32.500 -0.189 0.000 0.714 7 K HN 0.224 nan 8.250 nan 0.000 0.448 8 I N 1.167 121.601 120.570 -0.227 0.000 2.208 8 I HA -0.286 3.878 4.170 -0.010 0.000 0.245 8 I C 2.124 178.186 176.117 -0.092 0.000 1.097 8 I CA 1.456 62.639 61.300 -0.194 0.000 1.363 8 I CB -0.333 37.556 38.000 -0.187 0.000 1.051 8 I HN 0.229 nan 8.210 nan 0.000 0.413 9 E N 0.473 120.637 120.200 -0.060 0.000 2.077 9 E HA -0.263 4.081 4.350 -0.010 0.000 0.193 9 E C 2.248 178.840 176.600 -0.015 0.000 0.989 9 E CA 1.221 57.606 56.400 -0.025 0.000 0.800 9 E CB -0.086 29.607 29.700 -0.012 0.000 0.746 9 E HN 0.526 nan 8.360 nan 0.000 0.452 10 Q N 0.372 120.160 119.800 -0.020 0.000 2.016 10 Q HA -0.119 4.215 4.340 -0.010 0.000 0.200 10 Q C 2.408 178.425 176.000 0.029 0.000 0.978 10 Q CA 1.047 56.855 55.803 0.009 0.000 0.833 10 Q CB -0.145 28.596 28.738 0.005 0.000 0.895 10 Q HN 0.286 nan 8.270 nan 0.000 0.427 11 L N 0.891 122.102 121.223 -0.020 0.000 2.043 11 L HA -0.273 4.061 4.340 -0.010 0.000 0.212 11 L C 2.316 179.204 176.870 0.028 0.000 1.075 11 L CA 1.500 56.326 54.840 -0.024 0.000 0.752 11 L CB -0.600 41.400 42.059 -0.097 0.000 0.891 11 L HN 0.254 nan 8.230 nan 0.000 0.432 12 K N -0.075 120.329 120.400 0.007 0.000 2.113 12 K HA -0.212 4.102 4.320 -0.010 0.000 0.208 12 K C 1.950 178.582 176.600 0.052 0.000 1.047 12 K CA 1.566 57.865 56.287 0.020 0.000 0.928 12 K CB -0.099 32.404 32.500 0.005 0.000 0.716 12 K HN 0.467 nan 8.250 nan 0.000 0.446 13 E N 0.155 120.393 120.200 0.063 0.000 2.015 13 E HA -0.177 4.168 4.350 -0.010 0.000 0.191 13 E C 1.897 178.565 176.600 0.113 0.000 0.991 13 E CA 0.974 57.415 56.400 0.068 0.000 0.802 13 E CB -0.257 29.475 29.700 0.054 0.000 0.759 13 E HN 0.166 nan 8.360 nan 0.000 0.447 14 F N 2.204 122.145 119.950 -0.015 0.000 2.043 14 F HA -0.271 4.256 4.527 -0.001 0.000 0.297 14 F C 2.179 177.974 175.800 -0.007 0.000 1.118 14 F CA 1.474 59.468 58.000 -0.011 0.000 1.202 14 F CB -0.495 38.495 39.000 -0.017 0.000 0.965 14 F HN -0.054 nan 8.300 nan 0.000 0.482 15 I N 0.165 120.998 120.570 0.438 0.000 2.181 15 I HA -0.361 3.803 4.170 -0.010 0.000 0.247 15 I C 2.379 178.581 176.117 0.140 0.000 1.081 15 I CA 2.118 63.575 61.300 0.262 0.000 1.340 15 I CB -0.581 37.485 38.000 0.111 0.000 1.036 15 I HN 0.268 nan 8.210 nan 0.000 0.417 16 E N 1.000 121.255 120.200 0.092 0.000 2.204 16 E HA -0.241 4.103 4.350 -0.010 0.000 0.194 16 E C 1.868 178.480 176.600 0.020 0.000 0.989 16 E CA 1.185 57.614 56.400 0.048 0.000 0.824 16 E CB -0.007 29.713 29.700 0.033 0.000 0.756 16 E HN 0.243 nan 8.360 nan 0.000 0.477 17 E N -0.658 119.526 120.200 -0.026 0.000 2.150 17 E HA -0.078 4.267 4.350 -0.010 0.000 0.193 17 E C 1.827 178.374 176.600 -0.089 0.000 0.985 17 E CA 0.813 57.145 56.400 -0.114 0.000 0.814 17 E CB -0.490 29.039 29.700 -0.284 0.000 0.752 17 E HN 0.352 nan 8.360 nan 0.000 0.466 18 C N -0.016 119.269 119.300 -0.025 0.000 2.496 18 C HA -0.011 4.443 4.460 -0.010 0.000 0.281 18 C C 2.466 177.517 174.990 0.102 0.000 1.250 18 C CA 0.320 59.370 59.018 0.055 0.000 1.717 18 C CB -0.729 27.098 27.740 0.146 0.000 2.082 18 C HN 0.433 nan 8.230 nan 0.000 0.472 19 R N 0.648 121.213 120.500 0.108 0.000 2.208 19 R HA -0.214 4.120 4.340 -0.010 0.000 0.262 19 R C 2.135 178.522 176.300 0.144 0.000 1.166 19 R CA 1.821 58.012 56.100 0.152 0.000 0.987 19 R CB -0.506 29.857 30.300 0.104 0.000 0.887 19 R HN 0.479 nan 8.270 nan 0.000 0.459 20 R N -0.314 120.228 120.500 0.070 0.000 2.073 20 R HA -0.090 4.245 4.340 -0.010 0.000 0.234 20 R C 2.327 178.650 176.300 0.039 0.000 1.134 20 R CA 1.289 57.411 56.100 0.036 0.000 0.952 20 R CB -0.939 29.358 30.300 -0.004 0.000 0.850 20 R HN 0.113 nan 8.270 nan 0.000 0.433 21 V N -1.393 118.552 119.914 0.051 0.000 2.295 21 V HA -0.222 3.893 4.120 -0.010 0.000 0.246 21 V C 1.608 177.752 176.094 0.083 0.000 1.049 21 V CA 1.395 63.726 62.300 0.052 0.000 1.024 21 V CB -0.699 31.163 31.823 0.065 0.000 0.648 21 V HN 0.446 nan 8.190 nan 0.000 0.447 22 W N 0.143 121.436 121.300 -0.011 0.000 3.315 22 W HA 0.172 4.825 4.660 -0.012 0.000 0.263 22 W C 1.346 177.859 176.519 -0.010 0.000 1.336 22 W CA 0.846 58.187 57.345 -0.007 0.000 1.544 22 W CB -0.238 29.223 29.460 0.000 0.000 1.068 22 W HN 0.198 nan 8.180 nan 0.000 0.741 23 L N -1.799 119.362 121.223 -0.102 0.000 2.758 23 L HA 0.064 4.399 4.340 -0.010 0.000 0.234 23 L C 1.391 178.165 176.870 -0.160 0.000 1.049 23 L CA 0.038 54.782 54.840 -0.160 0.000 0.908 23 L CB -0.192 41.843 42.059 -0.039 0.000 1.362 23 L HN -0.402 nan 8.230 nan 0.000 0.499 24 V N 2.303 122.153 119.914 -0.107 0.000 3.299 24 V HA 0.044 4.158 4.120 -0.010 0.000 0.369 24 V C 0.416 176.440 176.094 -0.117 0.000 1.245 24 V CA 0.460 62.706 62.300 -0.091 0.000 1.459 24 V CB -1.338 30.452 31.823 -0.056 0.000 1.203 24 V HN 0.141 nan 8.190 nan 0.000 0.451 25 L N 1.546 122.658 121.223 -0.186 0.000 2.289 25 L HA 0.492 4.826 4.340 -0.010 0.000 0.285 25 L C 0.314 177.085 176.870 -0.164 0.000 1.049 25 L CA -0.664 54.055 54.840 -0.201 0.000 0.804 25 L CB 1.639 43.491 42.059 -0.344 0.000 1.195 25 L HN 0.128 nan 8.230 nan 0.000 0.428 26 K N 4.418 124.747 120.400 -0.119 0.000 2.266 26 K HA 0.229 4.543 4.320 -0.010 0.000 0.274 26 K C -0.461 176.082 176.600 -0.094 0.000 1.090 26 K CA -0.326 55.905 56.287 -0.093 0.000 0.925 26 K CB 0.409 32.872 32.500 -0.062 0.000 1.225 26 K HN 0.282 nan 8.250 nan 0.000 0.458 27 K N 4.666 125.003 120.400 -0.105 0.000 2.380 27 K HA 0.116 4.430 4.320 -0.010 0.000 0.267 27 K C -2.151 174.401 176.600 -0.080 0.000 0.990 27 K CA -1.424 54.800 56.287 -0.105 0.000 0.946 27 K CB 0.071 32.508 32.500 -0.105 0.000 0.937 27 K HN 0.468 nan 8.250 nan 0.000 0.491 28 P HA 0.136 nan 4.420 nan 0.000 0.278 28 P C -1.023 176.259 177.300 -0.030 0.000 1.258 28 P CA -0.573 62.499 63.100 -0.047 0.000 0.811 28 P CB 0.863 32.537 31.700 -0.043 0.000 1.063 29 T N 2.261 116.821 114.554 0.011 0.000 2.753 29 T HA 0.125 4.469 4.350 -0.010 0.000 0.297 29 T C 1.003 175.744 174.700 0.067 0.000 0.981 29 T CA -0.344 61.769 62.100 0.021 0.000 0.956 29 T CB 0.696 69.573 68.868 0.015 0.000 0.936 29 T HN 0.269 nan 8.240 nan 0.000 0.463 30 K N 2.709 123.157 120.400 0.080 0.000 2.248 30 K HA -0.288 4.026 4.320 -0.010 0.000 0.216 30 K C 1.715 178.396 176.600 0.134 0.000 0.902 30 K CA 2.302 58.675 56.287 0.144 0.000 0.975 30 K CB -0.471 32.084 32.500 0.091 0.000 1.016 30 K HN 0.617 nan 8.250 nan 0.000 0.508 31 D N -0.407 120.035 120.400 0.070 0.000 2.116 31 D HA -0.201 4.433 4.640 -0.010 0.000 0.193 31 D C 1.971 178.300 176.300 0.049 0.000 0.998 31 D CA 1.481 55.507 54.000 0.042 0.000 0.836 31 D CB -0.162 40.653 40.800 0.025 0.000 0.951 31 D HN 0.547 nan 8.370 nan 0.000 0.449 32 E N -0.323 119.916 120.200 0.065 0.000 2.058 32 E HA -0.238 4.106 4.350 -0.010 0.000 0.194 32 E C 2.213 178.882 176.600 0.116 0.000 0.997 32 E CA 0.788 57.228 56.400 0.068 0.000 0.801 32 E CB -0.225 29.509 29.700 0.058 0.000 0.746 32 E HN 0.224 nan 8.360 nan 0.000 0.450 33 Y N 1.499 121.794 120.300 -0.007 0.000 2.030 33 Y HA -0.275 4.270 4.550 -0.009 0.000 0.274 33 Y C 2.109 178.006 175.900 -0.005 0.000 1.153 33 Y CA 2.012 60.108 58.100 -0.006 0.000 1.115 33 Y CB -0.929 37.527 38.460 -0.006 0.000 0.969 33 Y HN 0.074 nan 8.280 nan 0.000 0.488 34 L N 0.099 121.238 121.223 -0.140 0.000 2.089 34 L HA -0.335 4.000 4.340 -0.010 0.000 0.213 34 L C 2.769 179.548 176.870 -0.152 0.000 1.079 34 L CA 1.386 56.069 54.840 -0.262 0.000 0.758 34 L CB -1.119 40.861 42.059 -0.132 0.000 0.891 34 L HN 0.416 nan 8.230 nan 0.000 0.433 35 A N -0.060 122.723 122.820 -0.061 0.000 1.849 35 A HA -0.216 4.098 4.320 -0.010 0.000 0.217 35 A C 2.281 179.838 177.584 -0.045 0.000 1.202 35 A CA 2.428 54.443 52.037 -0.036 0.000 0.629 35 A CB -1.096 17.902 19.000 -0.004 0.000 0.834 35 A HN 0.185 nan 8.150 nan 0.000 0.447 36 V N -0.009 119.891 119.914 -0.022 0.000 2.219 36 V HA -0.298 3.816 4.120 -0.010 0.000 0.248 36 V C 3.015 179.076 176.094 -0.056 0.000 1.053 36 V CA 2.427 64.721 62.300 -0.010 0.000 1.009 36 V CB -1.868 29.984 31.823 0.048 0.000 0.636 36 V HN 0.703 nan 8.190 nan 0.000 0.445 37 A N 0.017 122.756 122.820 -0.134 0.000 1.909 37 A HA -0.380 3.934 4.320 -0.010 0.000 0.221 37 A C 2.207 179.718 177.584 -0.121 0.000 1.223 37 A CA 2.888 54.814 52.037 -0.185 0.000 0.658 37 A CB -0.718 18.035 19.000 -0.413 0.000 0.831 37 A HN 0.636 nan 8.150 nan 0.000 0.462 38 K N -1.186 119.144 120.400 -0.117 0.000 1.974 38 K HA -0.136 4.178 4.320 -0.010 0.000 0.226 38 K C 1.958 178.527 176.600 -0.051 0.000 1.039 38 K CA 1.531 57.772 56.287 -0.078 0.000 1.022 38 K CB -1.033 31.427 32.500 -0.066 0.000 0.746 38 K HN 0.338 nan 8.250 nan 0.000 0.445 39 V N 1.857 121.748 119.914 -0.039 0.000 2.257 39 V HA -0.376 3.738 4.120 -0.010 0.000 0.257 39 V C 1.929 178.010 176.094 -0.022 0.000 1.077 39 V CA 2.813 65.099 62.300 -0.024 0.000 1.063 39 V CB -0.797 31.016 31.823 -0.016 0.000 0.664 39 V HN 0.572 nan 8.190 nan 0.000 0.450 40 T N 0.729 115.270 114.554 -0.023 0.000 2.544 40 T HA -0.271 4.074 4.350 -0.010 0.000 0.264 40 T C 2.012 176.699 174.700 -0.021 0.000 1.096 40 T CA 2.633 64.722 62.100 -0.017 0.000 1.181 40 T CB -0.997 67.861 68.868 -0.016 0.000 0.864 40 T HN 0.868 nan 8.240 nan 0.000 0.415 41 A N 1.696 124.498 122.820 -0.031 0.000 1.883 41 A HA -0.063 4.252 4.320 -0.010 0.000 0.217 41 A C 2.323 179.891 177.584 -0.028 0.000 1.186 41 A CA 1.278 53.296 52.037 -0.032 0.000 0.624 41 A CB -1.016 17.958 19.000 -0.043 0.000 0.822 41 A HN 0.396 nan 8.150 nan 0.000 0.444 42 L N -0.322 120.884 121.223 -0.028 0.000 2.051 42 L HA -0.223 4.111 4.340 -0.010 0.000 0.214 42 L C 2.455 179.315 176.870 -0.016 0.000 1.076 42 L CA 2.486 57.313 54.840 -0.022 0.000 0.758 42 L CB -1.725 40.321 42.059 -0.020 0.000 0.890 42 L HN 0.461 nan 8.230 nan 0.000 0.433 43 G N -0.225 108.566 108.800 -0.014 0.000 2.434 43 G HA2 -0.213 3.741 3.960 -0.010 0.000 0.214 43 G HA3 -0.213 3.741 3.960 -0.010 0.000 0.214 43 G C 1.605 176.499 174.900 -0.009 0.000 1.202 43 G CA 0.786 45.881 45.100 -0.009 0.000 0.788 43 G HN 0.454 nan 8.290 nan 0.000 0.539 44 I N 1.271 121.834 120.570 -0.013 0.000 2.315 44 I HA -0.202 3.962 4.170 -0.010 0.000 0.251 44 I C 2.875 178.980 176.117 -0.020 0.000 1.125 44 I CA 1.087 62.378 61.300 -0.016 0.000 1.392 44 I CB -0.454 37.535 38.000 -0.019 0.000 1.065 44 I HN 0.083 nan 8.210 nan 0.000 0.424 45 S N 1.159 116.845 115.700 -0.022 0.000 2.345 45 S HA -0.139 4.326 4.470 -0.010 0.000 0.220 45 S C 1.852 176.445 174.600 -0.012 0.000 1.031 45 S CA 1.251 59.437 58.200 -0.025 0.000 0.996 45 S CB -0.437 62.748 63.200 -0.024 0.000 0.882 45 S HN 0.343 nan 8.310 nan 0.000 0.445 46 L N 2.522 123.742 121.223 -0.005 0.000 1.933 46 L HA -0.094 4.240 4.340 -0.010 0.000 0.220 46 L C 2.031 178.908 176.870 0.011 0.000 1.078 46 L CA 1.765 56.609 54.840 0.006 0.000 0.773 46 L CB -1.276 40.786 42.059 0.006 0.000 0.890 46 L HN 0.307 nan 8.230 nan 0.000 0.434 47 L N -0.254 120.974 121.223 0.007 0.000 2.030 47 L HA -0.296 4.038 4.340 -0.010 0.000 0.222 47 L C 2.517 179.395 176.870 0.014 0.000 1.082 47 L CA 1.807 56.653 54.840 0.011 0.000 0.785 47 L CB -1.714 40.347 42.059 0.004 0.000 0.895 47 L HN 0.602 nan 8.230 nan 0.000 0.439 48 G N -0.044 108.755 108.800 -0.002 0.000 2.480 48 G HA2 -0.264 3.690 3.960 -0.010 0.000 0.216 48 G HA3 -0.264 3.690 3.960 -0.010 0.000 0.216 48 G C 1.530 176.441 174.900 0.018 0.000 1.200 48 G CA 1.067 46.159 45.100 -0.012 0.000 0.782 48 G HN 0.286 nan 8.290 nan 0.000 0.554 49 I N 0.748 121.328 120.570 0.018 0.000 2.074 49 I HA -0.292 3.872 4.170 -0.010 0.000 0.238 49 I C 2.793 178.993 176.117 0.139 0.000 1.037 49 I CA 1.446 62.794 61.300 0.080 0.000 1.301 49 I CB -0.279 37.756 38.000 0.059 0.000 1.016 49 I HN 0.191 nan 8.210 nan 0.000 0.400 50 I N 0.455 121.076 120.570 0.086 0.000 2.143 50 I HA -0.335 3.829 4.170 -0.010 0.000 0.245 50 I C 2.563 178.742 176.117 0.103 0.000 1.068 50 I CA 1.885 63.233 61.300 0.080 0.000 1.326 50 I CB -1.078 36.953 38.000 0.051 0.000 1.028 50 I HN 0.396 nan 8.210 nan 0.000 0.412 51 G N -0.652 108.209 108.800 0.101 0.000 2.448 51 G HA2 -0.300 3.655 3.960 -0.010 0.000 0.219 51 G HA3 -0.300 3.655 3.960 -0.010 0.000 0.219 51 G C 1.509 176.530 174.900 0.202 0.000 1.127 51 G CA 0.559 45.728 45.100 0.115 0.000 0.766 51 G HN 0.310 nan 8.290 nan 0.000 0.552 52 Y N 1.359 121.688 120.300 0.049 0.000 2.092 52 Y HA -0.022 4.523 4.550 -0.009 0.000 0.282 52 Y C 2.699 178.645 175.900 0.076 0.000 1.126 52 Y CA 0.945 59.087 58.100 0.069 0.000 1.111 52 Y CB -0.612 37.869 38.460 0.035 0.000 0.987 52 Y HN 0.154 nan 8.280 nan 0.000 0.489 53 I N -0.051 120.587 120.570 0.113 0.000 2.229 53 I HA -0.408 3.756 4.170 -0.010 0.000 0.250 53 I C 2.281 178.389 176.117 -0.014 0.000 1.096 53 I CA 1.823 63.115 61.300 -0.012 0.000 1.358 53 I CB -0.475 37.549 38.000 0.039 0.000 1.047 53 I HN 0.305 nan 8.210 nan 0.000 0.422 54 I N -0.990 119.608 120.570 0.047 0.000 2.364 54 I HA -0.204 3.960 4.170 -0.010 0.000 0.241 54 I C 2.559 178.706 176.117 0.050 0.000 1.082 54 I CA 0.927 62.254 61.300 0.045 0.000 1.401 54 I CB -0.578 37.462 38.000 0.068 0.000 1.126 54 I HN 0.202 nan 8.210 nan 0.000 0.429 55 H N 1.172 120.252 119.070 0.016 0.000 2.610 55 H HA -0.191 4.360 4.556 -0.009 0.000 0.298 55 H C 2.200 177.521 175.328 -0.011 0.000 1.035 55 H CA 2.716 58.778 56.048 0.023 0.000 1.123 55 H CB -0.493 29.310 29.762 0.068 0.000 1.447 55 H HN -0.075 nan 8.280 nan 0.000 0.659 56 V N 1.596 121.537 119.914 0.046 0.000 2.277 56 V HA -0.400 3.714 4.120 -0.010 0.000 0.256 56 V C -0.398 175.619 176.094 -0.127 0.000 1.069 56 V CA 3.124 65.371 62.300 -0.089 0.000 1.096 56 V CB -1.596 30.021 31.823 -0.344 0.000 0.741 56 V HN 0.655 nan 8.190 nan 0.000 0.470 57 P HA -0.176 nan 4.420 nan 0.000 0.214 57 P C 1.508 178.809 177.300 0.002 0.000 1.163 57 P CA 2.534 65.614 63.100 -0.033 0.000 0.883 57 P CB -0.279 31.388 31.700 -0.055 0.000 0.788 58 A N -0.699 122.083 122.820 -0.062 0.000 2.194 58 A HA -0.133 4.181 4.320 -0.010 0.000 0.220 58 A C 2.103 179.619 177.584 -0.114 0.000 1.162 58 A CA 2.144 54.136 52.037 -0.075 0.000 0.674 58 A CB -1.641 17.311 19.000 -0.080 0.000 0.789 58 A HN 0.282 nan 8.150 nan 0.000 0.470 59 T N -2.587 111.875 114.554 -0.152 0.000 3.040 59 T HA 0.028 4.372 4.350 -0.010 0.000 0.252 59 T C 1.615 176.305 174.700 -0.016 0.000 1.064 59 T CA 0.789 62.805 62.100 -0.140 0.000 1.110 59 T CB -0.266 68.461 68.868 -0.235 0.000 0.921 59 T HN 0.573 nan 8.240 nan 0.000 0.480 60 Y N 1.949 122.186 120.300 -0.104 0.000 2.333 60 Y HA -0.016 4.528 4.550 -0.010 0.000 0.290 60 Y C 1.559 177.425 175.900 -0.057 0.000 1.144 60 Y CA 0.541 58.600 58.100 -0.069 0.000 1.228 60 Y CB -0.536 37.883 38.460 -0.068 0.000 0.985 60 Y HN 0.199 nan 8.280 nan 0.000 0.542 61 I N 0.044 120.536 120.570 -0.130 0.000 2.201 61 I HA -0.255 3.909 4.170 -0.010 0.000 0.233 61 I C 2.339 178.367 176.117 -0.148 0.000 1.067 61 I CA 1.152 62.337 61.300 -0.191 0.000 1.354 61 I CB -0.440 37.504 38.000 -0.094 0.000 1.108 61 I HN -0.094 nan 8.210 nan 0.000 0.411 62 K N 0.891 121.234 120.400 -0.095 0.000 2.163 62 K HA -0.244 4.070 4.320 -0.010 0.000 0.210 62 K C 1.972 178.527 176.600 -0.075 0.000 1.048 62 K CA 1.798 58.041 56.287 -0.074 0.000 0.928 62 K CB -0.702 31.762 32.500 -0.060 0.000 0.716 62 K HN 0.575 nan 8.250 nan 0.000 0.459 63 G N 0.991 109.740 108.800 -0.084 0.000 2.396 63 G HA2 -0.168 3.786 3.960 -0.010 0.000 0.214 63 G HA3 -0.168 3.786 3.960 -0.010 0.000 0.214 63 G C 1.267 176.102 174.900 -0.107 0.000 1.166 63 G CA 0.081 45.138 45.100 -0.071 0.000 0.793 63 G HN 0.156 nan 8.290 nan 0.000 0.533 64 I N 0.633 121.085 120.570 -0.198 0.000 3.646 64 I HA 0.299 4.463 4.170 -0.010 0.000 0.301 64 I C 1.146 177.171 176.117 -0.154 0.000 1.276 64 I CA 0.254 61.424 61.300 -0.216 0.000 1.254 64 I CB 0.131 37.884 38.000 -0.411 0.000 1.020 64 I HN 0.073 nan 8.210 nan 0.000 0.473 65 L N -1.036 120.115 121.223 -0.120 0.000 3.386 65 L HA 0.235 4.569 4.340 -0.010 0.000 0.307 65 L C 0.906 177.740 176.870 -0.060 0.000 1.235 65 L CA -0.232 54.556 54.840 -0.086 0.000 1.056 65 L CB -0.104 41.903 42.059 -0.086 0.000 1.453 65 L HN -0.034 nan 8.230 nan 0.000 0.615 66 K N 0.000 120.367 120.400 -0.056 0.000 0.000 66 K HA 0.000 4.314 4.320 -0.010 0.000 0.000 66 K CA 0.000 56.264 56.287 -0.038 0.000 0.000 66 K CB 0.000 32.481 32.500 -0.032 0.000 0.000 66 K HN 0.000 nan 8.250 nan 0.000 0.000