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 2h9d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTPEDCTGL ADIREAIDRI DLDIVQALGR RMDYVKAASR FXXXXXXXXX DATA SEQUENCE XERVAAMLPE RARWAEENGL DAPFVEGLFA QIIHWYIAEQ IKYW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 K N 2.995 123.396 120.400 0.002 0.000 2.511 2 K HA 0.110 4.464 4.320 0.056 0.000 0.280 2 K C 0.375 176.976 176.600 0.002 0.000 1.008 2 K CA 0.816 57.104 56.287 0.002 0.000 1.050 2 K CB 0.339 32.840 32.500 0.002 0.000 0.889 2 K HN 0.684 nan 8.250 nan 0.000 0.484 3 T N 0.793 115.348 114.554 0.002 0.000 2.856 3 T HA 0.065 4.448 4.350 0.056 0.000 0.306 3 T C -1.764 172.938 174.700 0.003 0.000 1.062 3 T CA -1.614 60.488 62.100 0.003 0.000 1.083 3 T CB 0.751 69.621 68.868 0.002 0.000 0.984 3 T HN 0.286 nan 8.240 nan 0.000 0.542 4 P HA -0.173 nan 4.420 nan 0.000 0.216 4 P C 1.649 178.951 177.300 0.004 0.000 1.150 4 P CA 1.164 64.267 63.100 0.005 0.000 0.843 4 P CB 0.024 31.728 31.700 0.006 0.000 0.787 5 E N -0.949 119.253 120.200 0.003 0.000 2.285 5 E HA -0.124 4.260 4.350 0.056 0.000 0.194 5 E C 0.812 177.413 176.600 0.002 0.000 0.997 5 E CA 1.035 57.437 56.400 0.003 0.000 0.845 5 E CB -0.961 28.741 29.700 0.002 0.000 0.782 5 E HN 0.316 nan 8.360 nan 0.000 0.491 6 D N 0.644 121.045 120.400 0.002 0.000 2.339 6 D HA 0.053 4.727 4.640 0.056 0.000 0.217 6 D C -0.171 176.130 176.300 0.002 0.000 1.050 6 D CA 0.032 54.033 54.000 0.002 0.000 0.856 6 D CB -0.042 40.759 40.800 0.001 0.000 0.922 6 D HN 0.098 nan 8.370 nan 0.000 0.518 7 C N 1.970 121.271 119.300 0.002 0.000 2.555 7 C HA 0.089 4.583 4.460 0.056 0.000 0.385 7 C C 2.311 177.302 174.990 0.002 0.000 1.296 7 C CA -0.304 58.716 59.018 0.002 0.000 1.757 7 C CB -0.114 27.628 27.740 0.003 0.000 2.445 7 C HN 0.379 nan 8.230 nan 0.000 0.571 8 T N 0.866 115.421 114.554 0.001 0.000 2.985 8 T HA 0.252 4.635 4.350 0.056 0.000 0.266 8 T C 0.866 175.567 174.700 0.001 0.000 1.076 8 T CA 0.939 63.040 62.100 0.001 0.000 1.135 8 T CB 0.149 69.018 68.868 0.001 0.000 0.890 8 T HN 0.891 nan 8.240 nan 0.000 0.480 9 G N -0.159 108.642 108.800 0.001 0.000 2.706 9 G HA2 0.520 4.514 3.960 0.056 0.000 0.307 9 G HA3 0.520 4.514 3.960 0.056 0.000 0.307 9 G C -0.243 174.657 174.900 0.001 0.000 1.307 9 G CA -0.490 44.611 45.100 0.001 0.000 0.790 9 G HN 0.045 nan 8.290 nan 0.000 0.503 10 L N 0.742 121.965 121.223 0.001 0.000 2.083 10 L HA 0.078 4.451 4.340 0.056 0.000 0.209 10 L C 3.219 180.090 176.870 0.001 0.000 1.083 10 L CA 2.768 57.609 54.840 0.001 0.000 0.752 10 L CB -0.798 41.261 42.059 0.000 0.000 0.899 10 L HN 0.705 nan 8.230 nan 0.000 0.433 11 A N -0.886 121.935 122.820 0.001 0.000 1.883 11 A HA -0.247 4.106 4.320 0.056 0.000 0.217 11 A C 2.046 179.632 177.584 0.002 0.000 1.186 11 A CA 2.035 54.073 52.037 0.001 0.000 0.624 11 A CB -0.695 18.305 19.000 0.001 0.000 0.822 11 A HN 0.439 nan 8.150 nan 0.000 0.444 12 D N -0.042 120.359 120.400 0.002 0.000 2.097 12 D HA -0.108 4.566 4.640 0.056 0.000 0.195 12 D C 1.907 178.209 176.300 0.003 0.000 0.989 12 D CA 1.232 55.233 54.000 0.002 0.000 0.827 12 D CB -0.352 40.449 40.800 0.002 0.000 0.966 12 D HN 0.536 nan 8.370 nan 0.000 0.456 13 I N 0.679 121.251 120.570 0.003 0.000 2.179 13 I HA -0.238 3.966 4.170 0.056 0.000 0.242 13 I C 2.468 178.588 176.117 0.004 0.000 1.088 13 I CA 1.041 62.343 61.300 0.004 0.000 1.357 13 I CB -0.165 37.837 38.000 0.003 0.000 1.051 13 I HN -0.084 nan 8.210 nan 0.000 0.409 14 R N 0.419 120.921 120.500 0.003 0.000 2.092 14 R HA -0.125 4.249 4.340 0.056 0.000 0.231 14 R C 2.127 178.429 176.300 0.004 0.000 1.119 14 R CA 0.936 57.038 56.100 0.004 0.000 0.970 14 R CB -0.181 30.120 30.300 0.002 0.000 0.864 14 R HN 0.334 nan 8.270 nan 0.000 0.440 15 E N 0.515 120.717 120.200 0.003 0.000 2.208 15 E HA -0.066 4.318 4.350 0.056 0.000 0.193 15 E C 1.875 178.477 176.600 0.004 0.000 0.988 15 E CA 1.024 57.427 56.400 0.004 0.000 0.828 15 E CB -0.021 29.681 29.700 0.003 0.000 0.763 15 E HN 0.323 nan 8.360 nan 0.000 0.478 16 A N 1.017 123.840 122.820 0.005 0.000 1.897 16 A HA -0.071 4.283 4.320 0.056 0.000 0.215 16 A C 2.284 179.873 177.584 0.008 0.000 1.181 16 A CA 0.728 52.769 52.037 0.006 0.000 0.620 16 A CB -0.505 18.499 19.000 0.006 0.000 0.821 16 A HN 0.150 nan 8.150 nan 0.000 0.443 17 I N -0.056 120.518 120.570 0.008 0.000 2.286 17 I HA -0.220 3.984 4.170 0.056 0.000 0.248 17 I C 1.701 177.823 176.117 0.009 0.000 1.115 17 I CA 1.276 62.582 61.300 0.010 0.000 1.392 17 I CB -0.352 37.654 38.000 0.010 0.000 1.065 17 I HN 0.237 nan 8.210 nan 0.000 0.418 18 D N 0.469 120.873 120.400 0.007 0.000 2.117 18 D HA -0.196 4.478 4.640 0.056 0.000 0.197 18 D C 2.212 178.516 176.300 0.006 0.000 0.987 18 D CA 1.021 55.025 54.000 0.005 0.000 0.829 18 D CB -0.180 40.622 40.800 0.004 0.000 0.961 18 D HN 0.094 nan 8.370 nan 0.000 0.460 19 R N 0.775 121.279 120.500 0.006 0.000 2.092 19 R HA 0.035 4.408 4.340 0.056 0.000 0.231 19 R C 2.218 178.523 176.300 0.008 0.000 1.119 19 R CA 0.814 56.918 56.100 0.007 0.000 0.970 19 R CB -0.678 29.625 30.300 0.006 0.000 0.864 19 R HN 0.186 nan 8.270 nan 0.000 0.440 20 I N 0.428 121.004 120.570 0.010 0.000 2.202 20 I HA -0.236 3.968 4.170 0.056 0.000 0.242 20 I C 1.389 177.514 176.117 0.013 0.000 1.091 20 I CA 1.516 62.823 61.300 0.013 0.000 1.368 20 I CB -0.348 37.662 38.000 0.016 0.000 1.058 20 I HN 0.157 nan 8.210 nan 0.000 0.410 21 D N 0.666 121.072 120.400 0.012 0.000 2.144 21 D HA -0.168 4.506 4.640 0.056 0.000 0.199 21 D C 1.961 178.264 176.300 0.005 0.000 0.984 21 D CA 1.061 55.066 54.000 0.008 0.000 0.834 21 D CB -0.220 40.584 40.800 0.007 0.000 0.955 21 D HN 0.165 nan 8.370 nan 0.000 0.465 22 L N 0.863 122.090 121.223 0.006 0.000 2.093 22 L HA -0.096 4.278 4.340 0.056 0.000 0.208 22 L C 1.298 178.174 176.870 0.010 0.000 1.085 22 L CA 1.704 56.548 54.840 0.006 0.000 0.755 22 L CB -0.396 41.666 42.059 0.006 0.000 0.904 22 L HN -0.189 nan 8.230 nan 0.000 0.435 23 D N -0.164 120.243 120.400 0.012 0.000 2.117 23 D HA -0.188 4.485 4.640 0.056 0.000 0.197 23 D C 2.318 178.629 176.300 0.019 0.000 0.987 23 D CA 1.781 55.790 54.000 0.015 0.000 0.829 23 D CB -0.105 40.704 40.800 0.014 0.000 0.961 23 D HN 0.429 nan 8.370 nan 0.000 0.460 24 I N 0.267 120.846 120.570 0.016 0.000 2.179 24 I HA -0.228 3.976 4.170 0.056 0.000 0.242 24 I C 2.382 178.506 176.117 0.012 0.000 1.088 24 I CA 0.609 61.918 61.300 0.014 0.000 1.357 24 I CB -0.131 37.871 38.000 0.004 0.000 1.051 24 I HN -0.101 nan 8.210 nan 0.000 0.409 25 V N 0.383 120.301 119.914 0.007 0.000 2.343 25 V HA -0.296 3.858 4.120 0.056 0.000 0.247 25 V C 2.371 178.480 176.094 0.025 0.000 1.051 25 V CA 1.799 64.103 62.300 0.007 0.000 1.036 25 V CB -0.713 31.108 31.823 -0.002 0.000 0.654 25 V HN 0.479 nan 8.190 nan 0.000 0.451 26 Q N -0.340 119.476 119.800 0.026 0.000 2.167 26 Q HA -0.113 4.261 4.340 0.056 0.000 0.202 26 Q C 2.371 178.404 176.000 0.054 0.000 0.970 26 Q CA 1.542 57.365 55.803 0.034 0.000 0.855 26 Q CB -0.336 28.418 28.738 0.026 0.000 0.911 26 Q HN 0.690 nan 8.270 nan 0.000 0.438 27 A N 0.714 123.567 122.820 0.055 0.000 1.929 27 A HA -0.103 4.250 4.320 0.056 0.000 0.216 27 A C 2.016 179.661 177.584 0.101 0.000 1.176 27 A CA 0.814 52.896 52.037 0.074 0.000 0.628 27 A CB -0.493 18.543 19.000 0.059 0.000 0.816 27 A HN 0.268 nan 8.150 nan 0.000 0.444 28 L N -0.641 120.636 121.223 0.090 0.000 2.083 28 L HA -0.119 4.255 4.340 0.056 0.000 0.209 28 L C 2.813 179.811 176.870 0.213 0.000 1.083 28 L CA 1.021 55.948 54.840 0.145 0.000 0.752 28 L CB -0.732 41.391 42.059 0.106 0.000 0.899 28 L HN 0.499 nan 8.230 nan 0.000 0.433 29 G N -0.336 108.542 108.800 0.129 0.000 2.421 29 G HA2 -0.238 3.756 3.960 0.056 0.000 0.216 29 G HA3 -0.238 3.756 3.960 0.056 0.000 0.216 29 G C 1.747 176.720 174.900 0.121 0.000 1.171 29 G CA 0.402 45.566 45.100 0.106 0.000 0.775 29 G HN 0.251 nan 8.290 nan 0.000 0.543 30 R N -0.230 120.344 120.500 0.123 0.000 2.081 30 R HA 0.000 4.374 4.340 0.056 0.000 0.235 30 R C 2.660 179.108 176.300 0.247 0.000 1.131 30 R CA 1.086 57.265 56.100 0.132 0.000 0.960 30 R CB -0.325 30.071 30.300 0.161 0.000 0.856 30 R HN 0.278 nan 8.270 nan 0.000 0.436 31 R N 0.543 121.220 120.500 0.294 0.000 2.103 31 R HA -0.201 4.173 4.340 0.056 0.000 0.242 31 R C 2.172 178.749 176.300 0.461 0.000 1.142 31 R CA 1.897 58.206 56.100 0.348 0.000 0.960 31 R CB -0.184 30.224 30.300 0.180 0.000 0.858 31 R HN 0.060 nan 8.270 nan 0.000 0.439 32 M N 1.146 121.044 119.600 0.496 0.000 2.229 32 M HA -0.119 4.395 4.480 0.056 0.000 0.264 32 M C 0.995 177.378 176.300 0.138 0.000 1.063 32 M CA 1.658 57.157 55.300 0.332 0.000 1.114 32 M CB -0.112 32.548 32.600 0.099 0.000 1.387 32 M HN 0.105 nan 8.290 nan 0.000 0.420 33 D N -1.130 119.312 120.400 0.070 0.000 2.117 33 D HA -0.170 4.504 4.640 0.056 0.000 0.198 33 D C 1.899 178.148 176.300 -0.085 0.000 0.982 33 D CA 1.537 55.489 54.000 -0.081 0.000 0.828 33 D CB -0.458 40.227 40.800 -0.191 0.000 0.967 33 D HN 0.470 nan 8.370 nan 0.000 0.464 34 Y N 0.831 121.172 120.300 0.069 0.000 2.200 34 Y HA -0.164 4.408 4.550 0.038 0.000 0.290 34 Y C 2.595 178.545 175.900 0.084 0.000 1.137 34 Y CA 0.430 58.575 58.100 0.075 0.000 1.163 34 Y CB -0.297 38.217 38.460 0.089 0.000 0.988 34 Y HN -0.195 nan 8.280 nan 0.000 0.518 35 V N 0.364 120.450 119.914 0.286 0.000 2.261 35 V HA -0.335 3.819 4.120 0.056 0.000 0.246 35 V C 2.063 178.217 176.094 0.100 0.000 1.047 35 V CA 2.039 64.477 62.300 0.230 0.000 1.015 35 V CB -0.518 31.509 31.823 0.340 0.000 0.642 35 V HN 0.368 nan 8.190 nan 0.000 0.446 36 K N 0.216 120.608 120.400 -0.015 0.000 2.097 36 K HA -0.116 4.238 4.320 0.056 0.000 0.206 36 K C 2.155 178.640 176.600 -0.191 0.000 1.049 36 K CA 1.437 57.588 56.287 -0.227 0.000 0.933 36 K CB -0.383 31.837 32.500 -0.466 0.000 0.717 36 K HN 0.487 nan 8.250 nan 0.000 0.442 37 A N 1.053 123.807 122.820 -0.110 0.000 2.119 37 A HA 0.023 4.376 4.320 0.056 0.000 0.217 37 A C 2.135 179.642 177.584 -0.129 0.000 1.153 37 A CA 1.371 53.335 52.037 -0.122 0.000 0.692 37 A CB -0.324 18.646 19.000 -0.051 0.000 0.799 37 A HN 0.304 nan 8.150 nan 0.000 0.458 38 A N -0.832 122.000 122.820 0.019 0.000 2.208 38 A HA 0.171 4.525 4.320 0.056 0.000 0.209 38 A C 2.172 179.766 177.584 0.017 0.000 1.161 38 A CA 1.173 53.289 52.037 0.133 0.000 0.782 38 A CB -0.470 18.668 19.000 0.230 0.000 0.816 38 A HN 0.374 nan 8.150 nan 0.000 0.477 39 S N 0.811 116.473 115.700 -0.064 0.000 2.370 39 S HA -0.171 4.333 4.470 0.056 0.000 0.226 39 S C 2.038 176.552 174.600 -0.143 0.000 1.033 39 S CA 1.433 59.612 58.200 -0.035 0.000 1.011 39 S CB -0.300 62.890 63.200 -0.016 0.000 0.852 39 S HN 0.805 nan 8.310 nan 0.000 0.457 40 R N 0.752 121.042 120.500 -0.351 0.000 2.357 40 R HA 0.091 4.464 4.340 0.056 0.000 0.202 40 R C 0.141 176.243 176.300 -0.330 0.000 1.047 40 R CA 0.396 56.247 56.100 -0.415 0.000 1.034 40 R CB -0.937 29.040 30.300 -0.538 0.000 0.875 40 R HN 0.389 nan 8.270 nan 0.000 0.473 53 R N 1.380 121.872 120.500 -0.014 0.000 2.070 53 R HA -0.005 4.368 4.340 0.056 0.000 0.233 53 R C 1.960 178.239 176.300 -0.036 0.000 1.137 53 R CA 2.466 58.553 56.100 -0.022 0.000 0.945 53 R CB -0.930 29.365 30.300 -0.008 0.000 0.845 53 R HN 0.136 nan 8.270 nan 0.000 0.430 54 V N 1.173 121.067 119.914 -0.033 0.000 2.332 54 V HA -0.203 3.951 4.120 0.056 0.000 0.248 54 V C 2.387 178.462 176.094 -0.033 0.000 1.055 54 V CA 2.005 64.280 62.300 -0.042 0.000 1.038 54 V CB -1.077 30.716 31.823 -0.050 0.000 0.651 54 V HN 0.565 nan 8.190 nan 0.000 0.450 55 A N -0.451 122.355 122.820 -0.023 0.000 2.067 55 A HA 0.029 4.383 4.320 0.056 0.000 0.219 55 A C 2.294 179.847 177.584 -0.051 0.000 1.158 55 A CA 1.870 53.892 52.037 -0.025 0.000 0.661 55 A CB -0.431 18.560 19.000 -0.015 0.000 0.801 55 A HN 0.570 nan 8.150 nan 0.000 0.452 56 A N -0.938 121.844 122.820 -0.063 0.000 1.956 56 A HA 0.187 4.541 4.320 0.056 0.000 0.212 56 A C 2.134 179.632 177.584 -0.143 0.000 1.188 56 A CA 1.077 53.060 52.037 -0.090 0.000 0.675 56 A CB -0.389 18.567 19.000 -0.073 0.000 0.845 56 A HN 0.441 nan 8.150 nan 0.000 0.455 57 M N -0.212 119.307 119.600 -0.136 0.000 2.080 57 M HA -0.130 4.384 4.480 0.056 0.000 0.260 57 M C 2.070 178.212 176.300 -0.265 0.000 1.068 57 M CA 1.486 56.667 55.300 -0.198 0.000 1.109 57 M CB -0.548 31.976 32.600 -0.128 0.000 1.342 57 M HN 0.370 nan 8.290 nan 0.000 0.405 58 L N -0.656 120.467 121.223 -0.165 0.000 1.994 58 L HA -0.156 4.217 4.340 0.056 0.000 0.208 58 L C -0.445 176.300 176.870 -0.207 0.000 1.071 58 L CA 1.489 56.241 54.840 -0.148 0.000 0.745 58 L CB -2.107 39.924 42.059 -0.046 0.000 0.892 58 L HN 0.147 nan 8.230 nan 0.000 0.431 59 P HA -0.196 nan 4.420 nan 0.000 0.218 59 P C 1.355 178.466 177.300 -0.316 0.000 1.148 59 P CA 1.241 64.227 63.100 -0.190 0.000 0.822 59 P CB 0.108 31.724 31.700 -0.141 0.000 0.784 60 E N -0.215 119.716 120.200 -0.449 0.000 2.077 60 E HA -0.199 4.185 4.350 0.056 0.000 0.193 60 E C 2.013 177.886 176.600 -1.211 0.000 0.989 60 E CA 1.160 57.096 56.400 -0.774 0.000 0.800 60 E CB -0.133 29.079 29.700 -0.815 0.000 0.746 60 E HN 0.037 nan 8.360 nan 0.000 0.452 61 R N -0.206 119.709 120.500 -0.975 0.000 2.115 61 R HA 0.012 4.386 4.340 0.056 0.000 0.226 61 R C 2.277 178.371 176.300 -0.342 0.000 1.100 61 R CA 1.016 56.644 56.100 -0.786 0.000 0.980 61 R CB -0.196 29.629 30.300 -0.791 0.000 0.875 61 R HN 0.187 nan 8.270 nan 0.000 0.445 62 A N 0.970 123.629 122.820 -0.268 0.000 1.902 62 A HA -0.184 4.170 4.320 0.056 0.000 0.217 62 A C 2.091 179.623 177.584 -0.087 0.000 1.181 62 A CA 1.346 53.316 52.037 -0.111 0.000 0.623 62 A CB -0.438 18.508 19.000 -0.089 0.000 0.818 62 A HN 0.231 nan 8.150 nan 0.000 0.443 63 R N -1.295 119.097 120.500 -0.180 0.000 2.073 63 R HA -0.184 4.190 4.340 0.056 0.000 0.234 63 R C 1.955 178.291 176.300 0.060 0.000 1.134 63 R CA 1.873 57.916 56.100 -0.095 0.000 0.952 63 R CB -0.331 29.866 30.300 -0.172 0.000 0.850 63 R HN 0.680 nan 8.270 nan 0.000 0.433 64 W N 0.314 121.575 121.300 -0.065 0.000 2.342 64 W HA -0.062 4.622 4.660 0.040 0.000 0.297 64 W C 2.333 178.837 176.519 -0.026 0.000 1.213 64 W CA 0.794 58.103 57.345 -0.059 0.000 1.251 64 W CB -1.136 28.261 29.460 -0.105 0.000 1.136 64 W HN 0.304 nan 8.180 nan 0.000 0.526 65 A N 0.573 123.516 122.820 0.206 0.000 1.883 65 A HA -0.236 4.118 4.320 0.056 0.000 0.217 65 A C 1.947 179.603 177.584 0.120 0.000 1.186 65 A CA 1.966 54.096 52.037 0.155 0.000 0.624 65 A CB -0.855 18.223 19.000 0.129 0.000 0.822 65 A HN 0.372 nan 8.150 nan 0.000 0.444 66 E N -0.264 119.992 120.200 0.094 0.000 2.110 66 E HA -0.190 4.193 4.350 0.056 0.000 0.193 66 E C 1.903 178.547 176.600 0.073 0.000 0.988 66 E CA 1.233 57.677 56.400 0.073 0.000 0.804 66 E CB -0.232 29.498 29.700 0.050 0.000 0.745 66 E HN 0.729 nan 8.360 nan 0.000 0.458 67 E N 0.609 120.864 120.200 0.092 0.000 2.268 67 E HA -0.085 4.299 4.350 0.056 0.000 0.195 67 E C 1.159 177.798 176.600 0.064 0.000 0.995 67 E CA 0.460 56.907 56.400 0.079 0.000 0.836 67 E CB -0.006 29.755 29.700 0.103 0.000 0.763 67 E HN 0.200 nan 8.360 nan 0.000 0.491 68 N N -0.096 118.650 118.700 0.078 0.000 2.251 68 N HA 0.045 4.819 4.740 0.056 0.000 0.217 68 N C 0.437 175.985 175.510 0.063 0.000 1.124 68 N CA 0.534 53.621 53.050 0.063 0.000 0.843 68 N CB 1.456 39.985 38.487 0.070 0.000 1.024 68 N HN 0.176 nan 8.380 nan 0.000 0.501 69 G N 1.230 110.067 108.800 0.062 0.000 2.198 69 G HA2 -0.258 3.735 3.960 0.056 0.000 0.257 69 G HA3 -0.258 3.735 3.960 0.056 0.000 0.257 69 G C -0.200 174.742 174.900 0.070 0.000 1.042 69 G CA 0.184 45.318 45.100 0.056 0.000 0.791 69 G HN 0.259 nan 8.290 nan 0.000 0.502 70 L N -0.667 120.611 121.223 0.092 0.000 2.333 70 L HA 0.491 4.864 4.340 0.056 0.000 0.269 70 L C 0.257 177.203 176.870 0.127 0.000 1.010 70 L CA -1.193 53.720 54.840 0.121 0.000 0.818 70 L CB 1.689 43.844 42.059 0.161 0.000 1.306 70 L HN 0.160 nan 8.230 nan 0.000 0.430 71 D N 1.098 121.586 120.400 0.148 0.000 2.389 71 D HA 0.151 4.825 4.640 0.056 0.000 0.263 71 D C 0.933 177.336 176.300 0.172 0.000 1.255 71 D CA 0.476 54.562 54.000 0.144 0.000 0.914 71 D CB 1.464 42.355 40.800 0.151 0.000 1.116 71 D HN 0.602 nan 8.370 nan 0.000 0.502 72 A N 5.562 128.450 122.820 0.114 0.000 1.883 72 A HA -0.104 4.249 4.320 0.056 0.000 0.217 72 A C -0.378 177.261 177.584 0.091 0.000 1.186 72 A CA 1.088 53.179 52.037 0.089 0.000 0.624 72 A CB -1.343 17.686 19.000 0.048 0.000 0.822 72 A HN 0.598 nan 8.150 nan 0.000 0.444 73 P HA -0.156 nan 4.420 nan 0.000 0.215 73 P C 1.492 178.871 177.300 0.131 0.000 1.157 73 P CA 1.148 64.305 63.100 0.096 0.000 0.868 73 P CB -0.159 31.597 31.700 0.094 0.000 0.788 74 F N 0.354 120.332 119.950 0.048 0.000 2.102 74 F HA -0.183 4.384 4.527 0.067 0.000 0.298 74 F C 1.896 177.742 175.800 0.076 0.000 1.105 74 F CA 1.422 59.452 58.000 0.050 0.000 1.239 74 F CB -1.021 38.004 39.000 0.041 0.000 0.991 74 F HN -0.302 nan 8.300 nan 0.000 0.474 75 V N 0.554 120.408 119.914 -0.099 0.000 2.427 75 V HA -0.267 3.887 4.120 0.056 0.000 0.248 75 V C 2.404 178.531 176.094 0.054 0.000 1.051 75 V CA 2.112 64.352 62.300 -0.100 0.000 1.048 75 V CB -0.752 31.151 31.823 0.133 0.000 0.666 75 V HN 0.471 nan 8.190 nan 0.000 0.456 76 E N 0.498 120.729 120.200 0.053 0.000 2.106 76 E HA -0.145 4.239 4.350 0.056 0.000 0.192 76 E C 2.264 178.898 176.600 0.057 0.000 0.984 76 E CA 1.195 57.643 56.400 0.079 0.000 0.806 76 E CB -0.345 29.371 29.700 0.026 0.000 0.750 76 E HN 0.569 nan 8.360 nan 0.000 0.458 77 G N 1.210 109.994 108.800 -0.027 0.000 2.422 77 G HA2 -0.210 3.784 3.960 0.056 0.000 0.218 77 G HA3 -0.210 3.784 3.960 0.056 0.000 0.218 77 G C 1.564 176.403 174.900 -0.102 0.000 1.140 77 G CA 0.447 45.522 45.100 -0.043 0.000 0.775 77 G HN 0.191 nan 8.290 nan 0.000 0.545 78 L N -0.903 120.169 121.223 -0.251 0.000 2.056 78 L HA 0.035 4.409 4.340 0.056 0.000 0.207 78 L C 2.615 179.313 176.870 -0.287 0.000 1.078 78 L CA 0.873 55.510 54.840 -0.339 0.000 0.749 78 L CB -0.363 41.374 42.059 -0.536 0.000 0.901 78 L HN 0.156 nan 8.230 nan 0.000 0.433 79 F N -0.311 119.587 119.950 -0.087 0.000 2.407 79 F HA -0.079 4.506 4.527 0.097 0.000 0.299 79 F C 2.497 178.308 175.800 0.018 0.000 1.097 79 F CA 0.832 58.808 58.000 -0.039 0.000 1.422 79 F CB -0.483 38.489 39.000 -0.047 0.000 1.067 79 F HN 0.000 nan 8.300 nan 0.000 0.539 80 A N -0.170 122.756 122.820 0.176 0.000 1.930 80 A HA -0.216 4.138 4.320 0.056 0.000 0.217 80 A C 2.116 179.869 177.584 0.282 0.000 1.175 80 A CA 1.521 53.696 52.037 0.231 0.000 0.627 80 A CB -0.620 18.467 19.000 0.146 0.000 0.815 80 A HN 0.430 nan 8.150 nan 0.000 0.443 81 Q N -0.539 119.344 119.800 0.138 0.000 2.079 81 Q HA -0.031 4.343 4.340 0.056 0.000 0.200 81 Q C 2.014 178.147 176.000 0.222 0.000 0.974 81 Q CA 1.378 57.273 55.803 0.152 0.000 0.840 81 Q CB -0.269 28.499 28.738 0.049 0.000 0.898 81 Q HN 0.717 nan 8.270 nan 0.000 0.430 82 I N 0.528 121.160 120.570 0.102 0.000 2.202 82 I HA -0.264 3.939 4.170 0.056 0.000 0.242 82 I C 2.201 178.449 176.117 0.218 0.000 1.091 82 I CA 1.104 62.469 61.300 0.107 0.000 1.368 82 I CB -0.199 37.691 38.000 -0.182 0.000 1.058 82 I HN 0.188 nan 8.210 nan 0.000 0.410 83 I N 0.149 120.807 120.570 0.147 0.000 2.208 83 I HA -0.329 3.875 4.170 0.056 0.000 0.245 83 I C 2.448 178.623 176.117 0.097 0.000 1.097 83 I CA 1.690 63.041 61.300 0.085 0.000 1.363 83 I CB -0.593 37.410 38.000 0.005 0.000 1.051 83 I HN 0.270 nan 8.210 nan 0.000 0.413 84 H N -0.904 118.288 119.070 0.203 0.000 2.428 84 H HA -0.186 4.402 4.556 0.052 0.000 0.296 84 H C 1.817 177.277 175.328 0.219 0.000 1.062 84 H CA 1.561 57.714 56.048 0.174 0.000 1.350 84 H CB -0.150 29.687 29.762 0.124 0.000 1.403 84 H HN 0.451 nan 8.280 nan 0.000 0.533 85 W N 0.703 122.168 121.300 0.275 0.000 2.358 85 W HA -0.255 4.472 4.660 0.110 0.000 0.303 85 W C 0.853 177.495 176.519 0.204 0.000 1.208 85 W CA 1.359 58.836 57.345 0.220 0.000 1.274 85 W CB -0.597 29.001 29.460 0.229 0.000 1.138 85 W HN 0.234 nan 8.180 nan 0.000 0.515 86 Y N 0.460 120.950 120.300 0.317 0.000 2.373 86 Y HA -0.138 4.378 4.550 -0.056 0.000 0.293 86 Y C 2.539 178.500 175.900 0.103 0.000 1.129 86 Y CA 1.413 59.648 58.100 0.226 0.000 1.226 86 Y CB -1.051 37.539 38.460 0.217 0.000 1.000 86 Y HN -0.122 nan 8.280 nan 0.000 0.549 87 I N -0.788 119.905 120.570 0.206 0.000 2.252 87 I HA -0.271 3.933 4.170 0.056 0.000 0.245 87 I C 2.507 178.650 176.117 0.044 0.000 1.102 87 I CA 1.165 62.525 61.300 0.100 0.000 1.385 87 I CB -0.545 37.472 38.000 0.029 0.000 1.064 87 I HN 0.140 nan 8.210 nan 0.000 0.414 88 A N 0.268 123.077 122.820 -0.019 0.000 1.969 88 A HA -0.230 4.124 4.320 0.056 0.000 0.218 88 A C 2.185 179.675 177.584 -0.156 0.000 1.169 88 A CA 1.827 53.794 52.037 -0.117 0.000 0.635 88 A CB -0.414 18.451 19.000 -0.225 0.000 0.810 88 A HN 0.394 nan 8.150 nan 0.000 0.445 89 E N -0.101 120.001 120.200 -0.163 0.000 2.072 89 E HA -0.180 4.204 4.350 0.056 0.000 0.190 89 E C 2.101 178.767 176.600 0.110 0.000 0.982 89 E CA 1.533 57.879 56.400 -0.090 0.000 0.803 89 E CB -0.359 29.294 29.700 -0.077 0.000 0.755 89 E HN 0.680 nan 8.360 nan 0.000 0.453 90 Q N -0.039 119.852 119.800 0.152 0.000 2.124 90 Q HA -0.124 4.250 4.340 0.056 0.000 0.202 90 Q C 2.133 178.263 176.000 0.217 0.000 0.977 90 Q CA 1.559 57.506 55.803 0.241 0.000 0.850 90 Q CB -0.152 28.699 28.738 0.187 0.000 0.901 90 Q HN 0.413 nan 8.270 nan 0.000 0.429 91 I N 1.674 122.310 120.570 0.110 0.000 2.335 91 I HA -0.307 3.897 4.170 0.056 0.000 0.251 91 I C 2.213 178.373 176.117 0.071 0.000 1.129 91 I CA 1.462 62.808 61.300 0.077 0.000 1.402 91 I CB -0.406 37.589 38.000 -0.010 0.000 1.069 91 I HN 0.252 nan 8.210 nan 0.000 0.424 92 K N 0.133 120.522 120.400 -0.018 0.000 2.487 92 K HA -0.114 4.240 4.320 0.056 0.000 0.192 92 K C 0.665 177.140 176.600 -0.208 0.000 1.027 92 K CA 0.952 57.158 56.287 -0.135 0.000 1.054 92 K CB -0.076 32.267 32.500 -0.261 0.000 0.824 92 K HN 0.300 nan 8.250 nan 0.000 0.510 93 Y N 0.587 120.936 120.300 0.082 0.000 2.607 93 Y HA 0.155 4.737 4.550 0.053 0.000 0.266 93 Y C 0.687 176.645 175.900 0.098 0.000 1.178 93 Y CA -1.508 56.629 58.100 0.061 0.000 1.226 93 Y CB -0.050 38.427 38.460 0.027 0.000 1.144 93 Y HN 0.203 nan 8.280 nan 0.000 0.528 94 W N 0.000 121.343 121.300 0.071 0.000 2.388 94 W HA 0.000 4.691 4.660 0.052 0.000 0.303 94 W CA 0.000 57.371 57.345 0.043 0.000 1.226 94 W CB 0.000 29.469 29.460 0.014 0.000 1.126 94 W HN 0.000 nan 8.180 nan 0.000 0.535