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 3jrf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFEQRVNSDV LTVSTVNSQD QVTQKPLRDS VKQALKNYFA QLNGQDVNDL DATA SEQUENCE YELVLAEVEQ PLLDMVMQYT RGNQTRAALM MGINRGTLRK KLKKYGMN 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 0.000 176.069 176.300 -0.385 0.000 1.140 1 M CA 0.000 55.102 55.300 -0.329 0.000 0.988 1 M CB 0.000 32.506 32.600 -0.157 0.000 1.302 2 F N 0.780 120.730 119.950 0.000 0.000 2.380 2 F HA 0.553 4.942 4.527 -0.231 0.000 0.321 2 F C 0.736 176.536 175.800 -0.000 0.000 1.103 2 F CA -0.587 57.413 58.000 0.000 0.000 1.067 2 F CB 0.570 39.571 39.000 0.000 0.000 1.265 2 F HN 0.283 nan 8.300 nan 0.000 0.517 3 E N 0.545 120.868 120.200 0.204 0.000 2.216 3 E HA 0.137 4.347 4.350 -0.232 0.000 0.279 3 E C -0.713 175.945 176.600 0.096 0.000 0.997 3 E CA -0.843 55.624 56.400 0.112 0.000 0.817 3 E CB 1.389 31.133 29.700 0.072 0.000 1.096 3 E HN 0.504 nan 8.360 nan 0.000 0.393 4 Q N 2.608 122.449 119.800 0.068 0.000 2.333 4 Q HA -0.069 4.132 4.340 -0.232 0.000 0.299 4 Q C -0.424 175.592 176.000 0.027 0.000 1.067 4 Q CA 0.629 56.459 55.803 0.044 0.000 0.943 4 Q CB 0.560 29.318 28.738 0.033 0.000 1.233 4 Q HN 0.368 nan 8.270 nan 0.000 0.401 5 R N 3.645 124.153 120.500 0.013 0.000 2.521 5 R HA 0.306 4.507 4.340 -0.232 0.000 0.295 5 R C -1.152 175.146 176.300 -0.004 0.000 1.183 5 R CA -0.604 55.497 56.100 0.002 0.000 0.957 5 R CB 0.772 31.067 30.300 -0.008 0.000 1.171 5 R HN 0.528 nan 8.270 nan 0.000 0.494 6 V N 1.686 121.599 119.914 -0.000 0.000 2.924 6 V HA 0.123 4.103 4.120 -0.232 0.000 0.305 6 V C 0.914 177.004 176.094 -0.007 0.000 1.073 6 V CA -0.153 62.146 62.300 -0.002 0.000 1.098 6 V CB 1.014 32.837 31.823 0.002 0.000 1.000 6 V HN 0.859 nan 8.190 nan 0.000 0.484 7 N N 1.595 120.290 118.700 -0.008 0.000 2.289 7 N HA -0.143 4.457 4.740 -0.232 0.000 0.184 7 N C 1.862 177.365 175.510 -0.011 0.000 1.016 7 N CA 1.190 54.233 53.050 -0.012 0.000 0.872 7 N CB -0.249 38.232 38.487 -0.010 0.000 0.973 7 N HN 0.799 nan 8.380 nan 0.000 0.433 8 S N 1.212 116.908 115.700 -0.007 0.000 2.378 8 S HA -0.249 4.081 4.470 -0.232 0.000 0.229 8 S C 1.363 175.958 174.600 -0.009 0.000 1.052 8 S CA 2.068 60.264 58.200 -0.006 0.000 1.084 8 S CB -0.542 62.656 63.200 -0.002 0.000 0.950 8 S HN 0.704 nan 8.310 nan 0.000 0.440 9 D N 0.493 120.887 120.400 -0.009 0.000 2.388 9 D HA 0.204 4.704 4.640 -0.232 0.000 0.221 9 D C 1.129 177.420 176.300 -0.016 0.000 1.133 9 D CA -0.138 53.856 54.000 -0.010 0.000 0.831 9 D CB -0.025 40.772 40.800 -0.006 0.000 0.962 9 D HN 0.203 nan 8.370 nan 0.000 0.502 10 V N -0.066 119.836 119.914 -0.020 0.000 2.358 10 V HA -0.031 3.949 4.120 -0.232 0.000 0.246 10 V C 0.931 177.007 176.094 -0.030 0.000 1.047 10 V CA 1.009 63.293 62.300 -0.027 0.000 1.035 10 V CB -0.361 31.443 31.823 -0.031 0.000 0.658 10 V HN 0.296 nan 8.190 nan 0.000 0.452 11 L N 1.080 122.285 121.223 -0.029 0.000 2.319 11 L HA 0.592 4.792 4.340 -0.232 0.000 0.281 11 L C -0.208 176.646 176.870 -0.027 0.000 1.005 11 L CA 0.223 55.044 54.840 -0.032 0.000 0.828 11 L CB 1.673 43.710 42.059 -0.037 0.000 1.227 11 L HN 0.254 nan 8.230 nan 0.000 0.415 12 T N 0.519 115.058 114.554 -0.025 0.000 2.923 12 T HA 0.779 4.989 4.350 -0.232 0.000 0.311 12 T C -0.681 174.008 174.700 -0.019 0.000 1.183 12 T CA -0.685 61.403 62.100 -0.020 0.000 1.020 12 T CB 1.638 70.497 68.868 -0.016 0.000 1.165 12 T HN 0.096 nan 8.240 nan 0.000 0.482 13 V N 2.017 121.920 119.914 -0.017 0.000 2.850 13 V HA 0.645 4.625 4.120 -0.232 0.000 0.315 13 V C 0.518 176.605 176.094 -0.012 0.000 1.064 13 V CA -0.909 61.381 62.300 -0.016 0.000 0.979 13 V CB 2.080 33.892 31.823 -0.018 0.000 1.039 13 V HN 1.094 nan 8.190 nan 0.000 0.452 14 S N 1.936 117.629 115.700 -0.011 0.000 2.513 14 S HA 0.585 4.916 4.470 -0.232 0.000 0.276 14 S C 0.172 174.767 174.600 -0.007 0.000 1.254 14 S CA -0.495 57.701 58.200 -0.008 0.000 1.053 14 S CB 1.039 64.235 63.200 -0.007 0.000 0.958 14 S HN 1.016 nan 8.310 nan 0.000 0.491 15 T N -0.571 113.980 114.554 -0.005 0.000 2.926 15 T HA 0.765 4.975 4.350 -0.232 0.000 0.289 15 T C -0.552 174.146 174.700 -0.003 0.000 1.054 15 T CA -0.773 61.325 62.100 -0.004 0.000 1.015 15 T CB 1.004 69.870 68.868 -0.003 0.000 1.167 15 T HN 0.256 nan 8.240 nan 0.000 0.526 16 V N 3.028 122.941 119.914 -0.002 0.000 2.581 16 V HA 0.575 4.556 4.120 -0.232 0.000 0.303 16 V C -0.069 176.025 176.094 0.000 0.000 1.041 16 V CA -0.883 61.416 62.300 -0.001 0.000 0.907 16 V CB 1.593 33.416 31.823 -0.001 0.000 0.994 16 V HN 1.137 nan 8.190 nan 0.000 0.442 17 N N 1.965 120.665 118.700 0.001 0.000 2.725 17 N HA 0.271 4.871 4.740 -0.232 0.000 0.312 17 N C 0.845 176.356 175.510 0.002 0.000 1.295 17 N CA -0.424 52.626 53.050 0.001 0.000 0.914 17 N CB 0.766 39.254 38.487 0.001 0.000 1.177 17 N HN 0.301 nan 8.380 nan 0.000 0.601 18 S N -0.962 114.739 115.700 0.002 0.000 2.440 18 S HA -0.139 4.192 4.470 -0.232 0.000 0.238 18 S C 0.660 175.262 174.600 0.002 0.000 1.010 18 S CA 1.250 59.451 58.200 0.002 0.000 0.972 18 S CB -0.335 62.867 63.200 0.002 0.000 0.774 18 S HN 0.600 nan 8.310 nan 0.000 0.501 19 Q N 0.826 120.627 119.800 0.002 0.000 2.201 19 Q HA 0.246 4.447 4.340 -0.232 0.000 0.217 19 Q C -0.543 175.458 176.000 0.001 0.000 0.860 19 Q CA -0.116 55.688 55.803 0.001 0.000 0.984 19 Q CB -0.057 28.682 28.738 0.002 0.000 1.095 19 Q HN 0.099 nan 8.270 nan 0.000 0.477 20 D N 1.199 121.600 120.400 0.001 0.000 2.686 20 D HA -0.214 4.286 4.640 -0.232 0.000 0.235 20 D C -0.650 175.650 176.300 0.001 0.000 1.160 20 D CA 0.993 54.994 54.000 0.001 0.000 0.645 20 D CB -0.535 40.266 40.800 0.001 0.000 1.039 20 D HN 0.418 nan 8.370 nan 0.000 0.423 21 Q N -0.750 119.050 119.800 0.001 0.000 2.353 21 Q HA 0.524 4.725 4.340 -0.232 0.000 0.268 21 Q C -0.748 175.252 176.000 0.000 0.000 1.045 21 Q CA -0.852 54.952 55.803 0.001 0.000 0.811 21 Q CB 1.817 30.555 28.738 0.001 0.000 1.305 21 Q HN -0.009 nan 8.270 nan 0.000 0.447 22 V N 3.354 123.268 119.914 -0.000 0.000 2.455 22 V HA 0.360 4.340 4.120 -0.232 0.000 0.273 22 V C 0.213 176.307 176.094 -0.001 0.000 1.045 22 V CA -0.017 62.282 62.300 -0.001 0.000 0.976 22 V CB 0.959 32.781 31.823 -0.001 0.000 0.993 22 V HN 0.829 nan 8.190 nan 0.000 0.475 23 T N 3.490 118.043 114.554 -0.001 0.000 2.887 23 T HA 0.425 4.635 4.350 -0.232 0.000 0.292 23 T C -1.030 173.668 174.700 -0.002 0.000 1.087 23 T CA -0.601 61.498 62.100 -0.001 0.000 1.009 23 T CB 1.839 70.707 68.868 -0.000 0.000 1.203 23 T HN 0.618 nan 8.240 nan 0.000 0.518 24 Q N 2.728 122.526 119.800 -0.003 0.000 2.508 24 Q HA 0.255 4.456 4.340 -0.232 0.000 0.247 24 Q C -0.390 175.607 176.000 -0.005 0.000 1.047 24 Q CA -0.469 55.331 55.803 -0.005 0.000 0.783 24 Q CB 1.423 30.158 28.738 -0.005 0.000 1.172 24 Q HN 0.614 nan 8.270 nan 0.000 0.515 25 K N 1.303 121.700 120.400 -0.005 0.000 2.154 25 K HA 0.516 4.697 4.320 -0.232 0.000 0.264 25 K C -2.469 174.127 176.600 -0.008 0.000 1.008 25 K CA -1.584 54.700 56.287 -0.005 0.000 0.937 25 K CB 0.580 33.078 32.500 -0.003 0.000 1.002 25 K HN 0.005 nan 8.250 nan 0.000 0.469 26 P HA -0.076 nan 4.420 nan 0.000 0.270 26 P C 0.388 177.679 177.300 -0.014 0.000 1.223 26 P CA -0.396 62.698 63.100 -0.011 0.000 0.785 26 P CB 0.430 32.126 31.700 -0.008 0.000 0.923 27 L N 3.035 124.247 121.223 -0.019 0.000 2.056 27 L HA -0.115 4.086 4.340 -0.232 0.000 0.207 27 L C 2.318 179.174 176.870 -0.023 0.000 1.078 27 L CA 1.680 56.506 54.840 -0.024 0.000 0.749 27 L CB -0.762 41.278 42.059 -0.031 0.000 0.901 27 L HN 0.266 nan 8.230 nan 0.000 0.433 28 R N -0.201 120.289 120.500 -0.017 0.000 2.224 28 R HA -0.283 3.918 4.340 -0.232 0.000 0.255 28 R C 1.890 178.185 176.300 -0.008 0.000 1.130 28 R CA 2.288 58.381 56.100 -0.011 0.000 0.957 28 R CB -0.766 29.532 30.300 -0.004 0.000 0.907 28 R HN 0.461 nan 8.270 nan 0.000 0.446 29 D N -0.599 119.798 120.400 -0.006 0.000 2.178 29 D HA -0.061 4.439 4.640 -0.232 0.000 0.202 29 D C 1.960 178.256 176.300 -0.006 0.000 0.974 29 D CA 1.090 55.089 54.000 -0.002 0.000 0.841 29 D CB -0.218 40.582 40.800 -0.000 0.000 0.953 29 D HN 0.122 nan 8.370 nan 0.000 0.478 30 S N -0.064 115.627 115.700 -0.014 0.000 2.356 30 S HA -0.105 4.225 4.470 -0.232 0.000 0.223 30 S C 2.304 176.887 174.600 -0.027 0.000 1.032 30 S CA 0.543 58.730 58.200 -0.021 0.000 1.005 30 S CB -0.204 62.980 63.200 -0.028 0.000 0.867 30 S HN 0.078 nan 8.310 nan 0.000 0.449 31 V N 1.648 121.543 119.914 -0.031 0.000 2.261 31 V HA -0.223 3.758 4.120 -0.232 0.000 0.246 31 V C 2.370 178.448 176.094 -0.027 0.000 1.047 31 V CA 1.814 64.089 62.300 -0.042 0.000 1.015 31 V CB -0.559 31.238 31.823 -0.043 0.000 0.642 31 V HN 0.377 nan 8.190 nan 0.000 0.446 32 K N -0.701 119.697 120.400 -0.004 0.000 2.000 32 K HA -0.278 3.903 4.320 -0.232 0.000 0.218 32 K C 2.410 179.022 176.600 0.020 0.000 1.053 32 K CA 2.031 58.331 56.287 0.021 0.000 0.946 32 K CB -0.306 32.211 32.500 0.028 0.000 0.723 32 K HN 0.345 nan 8.250 nan 0.000 0.446 33 Q N -0.339 119.467 119.800 0.011 0.000 2.047 33 Q HA -0.264 3.936 4.340 -0.232 0.000 0.211 33 Q C 2.150 178.151 176.000 0.001 0.000 1.005 33 Q CA 2.202 58.011 55.803 0.010 0.000 0.866 33 Q CB -0.618 28.121 28.738 0.001 0.000 0.938 33 Q HN 0.459 nan 8.270 nan 0.000 0.414 34 A N 0.455 123.261 122.820 -0.024 0.000 1.940 34 A HA -0.179 4.001 4.320 -0.232 0.000 0.219 34 A C 2.301 179.844 177.584 -0.068 0.000 1.176 34 A CA 1.464 53.474 52.037 -0.045 0.000 0.631 34 A CB -0.723 18.232 19.000 -0.075 0.000 0.814 34 A HN 0.344 nan 8.150 nan 0.000 0.446 35 L N -0.678 120.489 121.223 -0.093 0.000 2.044 35 L HA -0.180 4.021 4.340 -0.232 0.000 0.205 35 L C 2.618 179.415 176.870 -0.122 0.000 1.075 35 L CA 1.855 56.572 54.840 -0.205 0.000 0.747 35 L CB -0.437 41.552 42.059 -0.117 0.000 0.903 35 L HN 0.547 nan 8.230 nan 0.000 0.435 36 K N 0.310 120.752 120.400 0.071 0.000 2.044 36 K HA -0.276 3.904 4.320 -0.232 0.000 0.210 36 K C 2.026 178.692 176.600 0.110 0.000 1.049 36 K CA 2.000 58.387 56.287 0.166 0.000 0.927 36 K CB -0.209 32.360 32.500 0.116 0.000 0.713 36 K HN 0.158 nan 8.250 nan 0.000 0.443 37 N N -0.223 118.507 118.700 0.049 0.000 2.309 37 N HA -0.178 4.423 4.740 -0.232 0.000 0.182 37 N C 1.488 177.021 175.510 0.038 0.000 1.018 37 N CA 1.015 54.088 53.050 0.039 0.000 0.876 37 N CB -0.126 38.376 38.487 0.025 0.000 0.972 37 N HN 0.455 nan 8.380 nan 0.000 0.434 38 Y N -0.493 119.710 120.300 -0.161 0.000 2.314 38 Y HA -0.010 4.404 4.550 -0.228 0.000 0.294 38 Y C 1.584 177.393 175.900 -0.151 0.000 1.119 38 Y CA 0.961 58.932 58.100 -0.214 0.000 1.179 38 Y CB -0.251 37.987 38.460 -0.371 0.000 1.025 38 Y HN -0.158 nan 8.280 nan 0.000 0.541 39 F N 0.602 120.533 119.950 -0.033 0.000 2.060 39 F HA -0.099 4.290 4.527 -0.231 0.000 0.295 39 F C 2.716 178.445 175.800 -0.118 0.000 1.120 39 F CA 1.235 59.165 58.000 -0.116 0.000 1.205 39 F CB -1.503 37.499 39.000 0.004 0.000 0.986 39 F HN 0.134 nan 8.300 nan 0.000 0.470 40 A N -0.613 122.291 122.820 0.141 0.000 1.927 40 A HA -0.313 3.868 4.320 -0.232 0.000 0.220 40 A C 1.992 179.575 177.584 -0.001 0.000 1.185 40 A CA 2.133 54.203 52.037 0.057 0.000 0.639 40 A CB -1.031 18.001 19.000 0.053 0.000 0.820 40 A HN 0.404 nan 8.150 nan 0.000 0.451 41 Q N -1.391 118.386 119.800 -0.039 0.000 2.373 41 Q HA 0.227 4.427 4.340 -0.232 0.000 0.206 41 Q C 1.293 177.225 176.000 -0.115 0.000 0.942 41 Q CA 0.239 56.004 55.803 -0.063 0.000 0.953 41 Q CB -0.023 28.685 28.738 -0.051 0.000 1.022 41 Q HN 0.566 nan 8.270 nan 0.000 0.502 42 L N -0.259 120.882 121.223 -0.137 0.000 2.221 42 L HA 0.185 4.385 4.340 -0.232 0.000 0.202 42 L C -0.357 176.464 176.870 -0.081 0.000 1.074 42 L CA 0.894 55.629 54.840 -0.174 0.000 0.795 42 L CB 0.093 42.025 42.059 -0.212 0.000 0.960 42 L HN 0.203 nan 8.230 nan 0.000 0.458 43 N N 0.721 119.393 118.700 -0.046 0.000 2.726 43 N HA -0.144 4.457 4.740 -0.232 0.000 0.253 43 N C 0.832 176.329 175.510 -0.022 0.000 1.059 43 N CA 1.052 54.086 53.050 -0.027 0.000 0.701 43 N CB -2.017 36.456 38.487 -0.025 0.000 0.899 43 N HN 0.641 nan 8.380 nan 0.000 0.548 44 G N -1.146 107.643 108.800 -0.019 0.000 2.283 44 G HA2 -0.349 3.471 3.960 -0.232 0.000 0.280 44 G HA3 -0.349 3.471 3.960 -0.232 0.000 0.280 44 G C -0.036 174.860 174.900 -0.008 0.000 1.029 44 G CA 0.892 45.984 45.100 -0.012 0.000 0.840 44 G HN 0.767 nan 8.290 nan 0.000 0.505 45 Q N 0.955 120.748 119.800 -0.013 0.000 2.230 45 Q HA 0.481 4.682 4.340 -0.232 0.000 0.253 45 Q C 0.195 176.201 176.000 0.010 0.000 0.919 45 Q CA -0.774 55.026 55.803 -0.005 0.000 0.908 45 Q CB 1.061 29.790 28.738 -0.015 0.000 1.245 45 Q HN 0.465 nan 8.270 nan 0.000 0.437 46 D N 2.252 122.666 120.400 0.023 0.000 2.341 46 D HA 0.265 4.766 4.640 -0.232 0.000 0.245 46 D C -0.968 175.371 176.300 0.064 0.000 1.106 46 D CA -0.251 53.772 54.000 0.040 0.000 0.905 46 D CB 0.972 41.791 40.800 0.033 0.000 1.202 46 D HN 0.281 nan 8.370 nan 0.000 0.426 47 V N 2.883 122.852 119.914 0.091 0.000 2.656 47 V HA 0.362 4.343 4.120 -0.232 0.000 0.307 47 V C 0.322 176.484 176.094 0.113 0.000 1.051 47 V CA -0.893 61.488 62.300 0.135 0.000 0.893 47 V CB 1.508 33.461 31.823 0.216 0.000 0.999 47 V HN 0.826 nan 8.190 nan 0.000 0.426 48 N N 1.719 120.480 118.700 0.102 0.000 2.381 48 N HA 0.131 4.732 4.740 -0.232 0.000 0.257 48 N C -0.762 174.796 175.510 0.080 0.000 1.409 48 N CA -0.277 52.823 53.050 0.083 0.000 0.836 48 N CB 0.580 39.103 38.487 0.060 0.000 1.384 48 N HN 0.739 nan 8.380 nan 0.000 0.490 49 D N -0.382 120.073 120.400 0.091 0.000 3.453 49 D HA 0.105 4.605 4.640 -0.232 0.000 0.312 49 D C 0.633 176.977 176.300 0.073 0.000 1.349 49 D CA -0.472 53.578 54.000 0.083 0.000 0.739 49 D CB -0.179 40.659 40.800 0.063 0.000 1.312 49 D HN 0.012 nan 8.370 nan 0.000 0.628 50 L N -0.278 121.001 121.223 0.093 0.000 2.131 50 L HA 0.128 4.328 4.340 -0.232 0.000 0.206 50 L C 1.718 178.606 176.870 0.031 0.000 1.087 50 L CA 1.433 56.297 54.840 0.039 0.000 0.767 50 L CB -0.481 41.636 42.059 0.097 0.000 0.917 50 L HN 0.341 nan 8.230 nan 0.000 0.441 51 Y N 0.446 120.745 120.300 -0.002 0.000 2.114 51 Y HA -0.275 4.133 4.550 -0.236 0.000 0.284 51 Y C 2.499 178.393 175.900 -0.010 0.000 1.143 51 Y CA 2.110 60.208 58.100 -0.004 0.000 1.135 51 Y CB 0.023 38.489 38.460 0.009 0.000 0.980 51 Y HN 0.210 nan 8.280 nan 0.000 0.499 52 E N 0.016 120.287 120.200 0.119 0.000 2.150 52 E HA -0.162 4.048 4.350 -0.232 0.000 0.193 52 E C 2.041 178.623 176.600 -0.029 0.000 0.985 52 E CA 0.908 57.338 56.400 0.050 0.000 0.814 52 E CB -0.517 29.235 29.700 0.087 0.000 0.752 52 E HN 0.500 nan 8.360 nan 0.000 0.466 53 L N -0.603 120.588 121.223 -0.054 0.000 2.017 53 L HA -0.163 4.037 4.340 -0.232 0.000 0.208 53 L C 2.054 178.836 176.870 -0.147 0.000 1.073 53 L CA 1.178 55.961 54.840 -0.096 0.000 0.745 53 L CB -0.274 41.699 42.059 -0.144 0.000 0.894 53 L HN 0.018 nan 8.230 nan 0.000 0.432 54 V N -0.681 119.111 119.914 -0.203 0.000 2.244 54 V HA -0.299 3.681 4.120 -0.232 0.000 0.244 54 V C 2.420 178.382 176.094 -0.220 0.000 1.042 54 V CA 1.816 63.977 62.300 -0.230 0.000 1.006 54 V CB -0.625 31.041 31.823 -0.263 0.000 0.641 54 V HN 0.451 nan 8.190 nan 0.000 0.446 55 L N 0.648 121.696 121.223 -0.291 0.000 2.034 55 L HA -0.290 3.911 4.340 -0.232 0.000 0.217 55 L C 2.461 179.279 176.870 -0.087 0.000 1.077 55 L CA 2.610 57.314 54.840 -0.226 0.000 0.769 55 L CB -0.756 41.152 42.059 -0.252 0.000 0.890 55 L HN 0.299 nan 8.230 nan 0.000 0.435 56 A N -1.261 121.544 122.820 -0.026 0.000 1.940 56 A HA -0.268 3.912 4.320 -0.232 0.000 0.219 56 A C 2.215 179.727 177.584 -0.119 0.000 1.176 56 A CA 1.836 53.900 52.037 0.044 0.000 0.631 56 A CB -0.640 18.430 19.000 0.117 0.000 0.814 56 A HN 0.541 nan 8.150 nan 0.000 0.446 57 E N -1.188 118.937 120.200 -0.125 0.000 2.482 57 E HA 0.056 4.266 4.350 -0.232 0.000 0.196 57 E C 1.372 177.878 176.600 -0.156 0.000 1.047 57 E CA 0.717 57.032 56.400 -0.142 0.000 0.869 57 E CB 0.112 29.732 29.700 -0.133 0.000 0.836 57 E HN 0.279 nan 8.360 nan 0.000 0.520 58 V N -0.692 119.126 119.914 -0.161 0.000 2.911 58 V HA 0.007 3.988 4.120 -0.232 0.000 0.237 58 V C 1.705 177.705 176.094 -0.157 0.000 1.156 58 V CA 0.604 62.818 62.300 -0.145 0.000 1.180 58 V CB 0.062 31.808 31.823 -0.128 0.000 0.932 58 V HN 0.151 nan 8.190 nan 0.000 0.483 59 E N 0.070 120.175 120.200 -0.159 0.000 2.097 59 E HA -0.323 3.887 4.350 -0.232 0.000 0.196 59 E C 2.199 178.617 176.600 -0.304 0.000 1.000 59 E CA 1.886 58.191 56.400 -0.159 0.000 0.804 59 E CB -0.081 29.599 29.700 -0.034 0.000 0.740 59 E HN 0.613 nan 8.360 nan 0.000 0.454 60 Q N -0.460 119.018 119.800 -0.537 0.000 2.045 60 Q HA -0.166 4.034 4.340 -0.232 0.000 0.206 60 Q C -0.654 175.184 176.000 -0.270 0.000 0.991 60 Q CA 1.850 57.309 55.803 -0.573 0.000 0.851 60 Q CB -0.866 27.518 28.738 -0.589 0.000 0.911 60 Q HN 0.323 nan 8.270 nan 0.000 0.418 61 P HA -0.110 nan 4.420 nan 0.000 0.222 61 P C 1.214 178.456 177.300 -0.097 0.000 1.153 61 P CA 0.668 63.694 63.100 -0.123 0.000 0.798 61 P CB -0.007 31.629 31.700 -0.107 0.000 0.796 62 L N -0.578 120.583 121.223 -0.103 0.000 2.017 62 L HA -0.140 4.061 4.340 -0.232 0.000 0.208 62 L C 2.123 178.958 176.870 -0.058 0.000 1.073 62 L CA 1.880 56.675 54.840 -0.076 0.000 0.745 62 L CB -1.391 40.626 42.059 -0.070 0.000 0.894 62 L HN -0.151 nan 8.230 nan 0.000 0.432 63 L N -0.781 120.403 121.223 -0.065 0.000 2.027 63 L HA -0.193 4.008 4.340 -0.232 0.000 0.206 63 L C 2.442 179.299 176.870 -0.022 0.000 1.074 63 L CA 1.481 56.304 54.840 -0.029 0.000 0.745 63 L CB -0.997 41.054 42.059 -0.014 0.000 0.898 63 L HN 0.338 nan 8.230 nan 0.000 0.433 64 D N 0.128 120.501 120.400 -0.046 0.000 2.137 64 D HA -0.273 4.228 4.640 -0.232 0.000 0.189 64 D C 2.177 178.470 176.300 -0.011 0.000 0.998 64 D CA 1.899 55.881 54.000 -0.030 0.000 0.839 64 D CB 0.034 40.803 40.800 -0.051 0.000 0.962 64 D HN 0.094 nan 8.370 nan 0.000 0.446 65 M N -0.138 119.450 119.600 -0.020 0.000 2.175 65 M HA -0.101 4.239 4.480 -0.232 0.000 0.264 65 M C 2.117 178.433 176.300 0.026 0.000 1.063 65 M CA 0.740 56.038 55.300 -0.003 0.000 1.119 65 M CB -0.234 32.351 32.600 -0.026 0.000 1.377 65 M HN -0.099 nan 8.290 nan 0.000 0.415 66 V N -0.286 119.634 119.914 0.011 0.000 2.515 66 V HA -0.265 3.715 4.120 -0.232 0.000 0.250 66 V C 2.366 178.514 176.094 0.090 0.000 1.058 66 V CA 1.246 63.568 62.300 0.037 0.000 1.064 66 V CB -0.544 31.282 31.823 0.004 0.000 0.675 66 V HN 0.447 nan 8.190 nan 0.000 0.461 67 M N -1.073 118.562 119.600 0.058 0.000 2.200 67 M HA -0.122 4.219 4.480 -0.232 0.000 0.265 67 M C 2.207 178.541 176.300 0.057 0.000 1.066 67 M CA 1.448 56.780 55.300 0.054 0.000 1.127 67 M CB -1.101 31.519 32.600 0.033 0.000 1.379 67 M HN 0.386 nan 8.290 nan 0.000 0.420 68 Q N -0.813 119.021 119.800 0.057 0.000 2.077 68 Q HA -0.254 3.946 4.340 -0.232 0.000 0.206 68 Q C 2.025 178.075 176.000 0.083 0.000 0.989 68 Q CA 2.016 57.852 55.803 0.056 0.000 0.853 68 Q CB -0.456 28.313 28.738 0.052 0.000 0.907 68 Q HN 0.496 nan 8.270 nan 0.000 0.418 69 Y N 1.030 121.323 120.300 -0.011 0.000 2.224 69 Y HA -0.186 4.223 4.550 -0.235 0.000 0.289 69 Y C 2.077 177.972 175.900 -0.008 0.000 1.146 69 Y CA 1.718 59.812 58.100 -0.010 0.000 1.182 69 Y CB 0.011 38.465 38.460 -0.011 0.000 0.983 69 Y HN 0.136 nan 8.280 nan 0.000 0.524 70 T N -2.397 112.214 114.554 0.095 0.000 3.273 70 T HA 0.243 4.454 4.350 -0.232 0.000 0.254 70 T C 0.362 175.049 174.700 -0.021 0.000 1.002 70 T CA -0.155 61.953 62.100 0.013 0.000 0.913 70 T CB -0.389 68.527 68.868 0.081 0.000 1.056 70 T HN 0.241 nan 8.240 nan 0.000 0.576 71 R N 0.590 121.067 120.500 -0.038 0.000 3.591 71 R HA -0.167 4.033 4.340 -0.232 0.000 0.268 71 R C 1.414 177.707 176.300 -0.011 0.000 1.102 71 R CA 0.960 57.041 56.100 -0.032 0.000 0.732 71 R CB -2.454 27.814 30.300 -0.053 0.000 1.117 71 R HN 1.084 nan 8.270 nan 0.000 0.472 72 G N -1.637 107.167 108.800 0.006 0.000 2.157 72 G HA2 -0.359 3.462 3.960 -0.232 0.000 0.248 72 G HA3 -0.359 3.462 3.960 -0.232 0.000 0.248 72 G C -0.207 174.700 174.900 0.012 0.000 0.979 72 G CA -0.039 45.068 45.100 0.011 0.000 0.650 72 G HN 0.512 nan 8.290 nan 0.000 0.529 73 N N 0.812 119.520 118.700 0.013 0.000 2.411 73 N HA 0.330 4.930 4.740 -0.232 0.000 0.259 73 N C 1.491 177.014 175.510 0.023 0.000 1.103 73 N CA 0.066 53.124 53.050 0.014 0.000 0.954 73 N CB 0.678 39.170 38.487 0.009 0.000 1.085 73 N HN 0.559 nan 8.380 nan 0.000 0.485 74 Q N 1.772 121.583 119.800 0.019 0.000 1.994 74 Q HA -0.085 4.115 4.340 -0.232 0.000 0.198 74 Q C 1.273 177.286 176.000 0.022 0.000 0.976 74 Q CA 1.664 57.480 55.803 0.022 0.000 0.828 74 Q CB -0.159 28.590 28.738 0.019 0.000 0.894 74 Q HN 0.648 nan 8.270 nan 0.000 0.432 75 T N 1.321 115.885 114.554 0.018 0.000 2.649 75 T HA -0.232 3.979 4.350 -0.232 0.000 0.268 75 T C 1.775 176.489 174.700 0.022 0.000 1.036 75 T CA 1.512 63.623 62.100 0.017 0.000 1.157 75 T CB -0.212 68.664 68.868 0.013 0.000 0.861 75 T HN 0.239 nan 8.240 nan 0.000 0.445 76 R N 0.812 121.328 120.500 0.026 0.000 2.070 76 R HA 0.013 4.214 4.340 -0.232 0.000 0.233 76 R C 2.921 179.249 176.300 0.047 0.000 1.137 76 R CA 1.395 57.517 56.100 0.038 0.000 0.945 76 R CB -0.846 29.481 30.300 0.044 0.000 0.845 76 R HN 0.433 nan 8.270 nan 0.000 0.430 77 A N 1.523 124.372 122.820 0.048 0.000 1.892 77 A HA -0.204 3.976 4.320 -0.232 0.000 0.218 77 A C 2.433 180.035 177.584 0.030 0.000 1.188 77 A CA 2.177 54.242 52.037 0.047 0.000 0.631 77 A CB -0.746 18.280 19.000 0.044 0.000 0.822 77 A HN 0.438 nan 8.150 nan 0.000 0.447 78 A N -0.668 122.168 122.820 0.026 0.000 1.898 78 A HA 0.004 4.184 4.320 -0.232 0.000 0.216 78 A C 2.199 179.793 177.584 0.016 0.000 1.181 78 A CA 1.417 53.466 52.037 0.020 0.000 0.620 78 A CB -0.568 18.443 19.000 0.018 0.000 0.819 78 A HN 0.477 nan 8.150 nan 0.000 0.442 79 L N -1.367 119.867 121.223 0.018 0.000 2.046 79 L HA -0.211 3.990 4.340 -0.232 0.000 0.208 79 L C 2.821 179.699 176.870 0.013 0.000 1.077 79 L CA 1.937 56.786 54.840 0.015 0.000 0.747 79 L CB -0.363 41.707 42.059 0.018 0.000 0.896 79 L HN 0.599 nan 8.230 nan 0.000 0.432 80 M N -0.900 118.711 119.600 0.018 0.000 2.175 80 M HA -0.236 4.104 4.480 -0.232 0.000 0.264 80 M C 2.150 178.445 176.300 -0.009 0.000 1.063 80 M CA 1.795 57.100 55.300 0.009 0.000 1.119 80 M CB 0.079 32.694 32.600 0.025 0.000 1.377 80 M HN 0.174 nan 8.290 nan 0.000 0.415 81 M N -1.066 118.532 119.600 -0.003 0.000 2.447 81 M HA 0.152 4.492 4.480 -0.232 0.000 0.264 81 M C 1.128 177.425 176.300 -0.004 0.000 1.095 81 M CA 0.980 56.275 55.300 -0.009 0.000 1.125 81 M CB 0.367 32.966 32.600 -0.002 0.000 1.389 81 M HN 0.592 nan 8.290 nan 0.000 0.459 82 G N 2.338 111.138 108.800 0.001 0.000 2.130 82 G HA2 -0.187 3.633 3.960 -0.232 0.000 0.216 82 G HA3 -0.187 3.633 3.960 -0.232 0.000 0.216 82 G C 0.035 174.939 174.900 0.007 0.000 0.999 82 G CA 0.171 45.272 45.100 0.003 0.000 0.686 82 G HN 0.579 nan 8.290 nan 0.000 0.515 83 I N -2.634 117.942 120.570 0.010 0.000 2.646 83 I HA 0.694 4.725 4.170 -0.232 0.000 0.299 83 I C 0.165 176.290 176.117 0.013 0.000 1.036 83 I CA -1.454 59.853 61.300 0.013 0.000 1.074 83 I CB 1.552 39.563 38.000 0.017 0.000 1.258 83 I HN -0.034 nan 8.210 nan 0.000 0.430 84 N N 3.059 121.766 118.700 0.012 0.000 2.237 84 N HA -0.108 4.492 4.740 -0.232 0.000 0.245 84 N C 1.107 176.624 175.510 0.012 0.000 1.239 84 N CA 0.429 53.486 53.050 0.011 0.000 0.842 84 N CB 0.734 39.227 38.487 0.010 0.000 1.089 84 N HN 0.724 nan 8.380 nan 0.000 0.454 85 R N 1.908 122.415 120.500 0.011 0.000 2.120 85 R HA -0.078 4.123 4.340 -0.232 0.000 0.234 85 R C 1.703 178.010 176.300 0.012 0.000 1.123 85 R CA 1.742 57.850 56.100 0.013 0.000 0.975 85 R CB -0.465 29.842 30.300 0.011 0.000 0.866 85 R HN 0.749 nan 8.270 nan 0.000 0.446 86 G N -0.905 107.901 108.800 0.010 0.000 2.421 86 G HA2 -0.235 3.585 3.960 -0.232 0.000 0.217 86 G HA3 -0.235 3.585 3.960 -0.232 0.000 0.217 86 G C 1.400 176.305 174.900 0.009 0.000 1.143 86 G CA 1.005 46.110 45.100 0.008 0.000 0.784 86 G HN 0.503 nan 8.290 nan 0.000 0.541 87 T N -0.537 114.024 114.554 0.011 0.000 3.023 87 T HA 0.004 4.215 4.350 -0.232 0.000 0.266 87 T C 2.298 177.010 174.700 0.020 0.000 1.093 87 T CA 1.147 63.255 62.100 0.013 0.000 1.129 87 T CB -0.108 68.769 68.868 0.015 0.000 0.899 87 T HN 0.083 nan 8.240 nan 0.000 0.491 88 L N 1.573 122.810 121.223 0.023 0.000 2.093 88 L HA 0.213 4.414 4.340 -0.232 0.000 0.208 88 L C 2.639 179.528 176.870 0.031 0.000 1.085 88 L CA 1.940 56.798 54.840 0.031 0.000 0.755 88 L CB -0.798 41.278 42.059 0.027 0.000 0.904 88 L HN 0.351 nan 8.230 nan 0.000 0.435 89 R N -0.244 120.269 120.500 0.021 0.000 2.119 89 R HA -0.147 4.054 4.340 -0.232 0.000 0.222 89 R C 2.336 178.642 176.300 0.011 0.000 1.088 89 R CA 1.311 57.422 56.100 0.018 0.000 0.984 89 R CB -0.338 29.969 30.300 0.012 0.000 0.884 89 R HN 0.461 nan 8.270 nan 0.000 0.447 90 K N 1.142 121.545 120.400 0.005 0.000 2.025 90 K HA -0.157 4.023 4.320 -0.232 0.000 0.207 90 K C 1.785 178.371 176.600 -0.023 0.000 1.049 90 K CA 1.611 57.892 56.287 -0.011 0.000 0.933 90 K CB 0.010 32.504 32.500 -0.011 0.000 0.714 90 K HN 0.079 nan 8.250 nan 0.000 0.438 91 K N 0.712 121.113 120.400 0.002 0.000 2.103 91 K HA -0.111 4.069 4.320 -0.232 0.000 0.207 91 K C 2.138 178.774 176.600 0.060 0.000 1.048 91 K CA 1.476 57.776 56.287 0.022 0.000 0.930 91 K CB -0.092 32.470 32.500 0.105 0.000 0.716 91 K HN 0.170 nan 8.250 nan 0.000 0.444 92 L N 0.626 121.891 121.223 0.070 0.000 2.093 92 L HA -0.177 4.024 4.340 -0.232 0.000 0.208 92 L C 2.515 179.419 176.870 0.057 0.000 1.085 92 L CA 1.160 56.056 54.840 0.093 0.000 0.755 92 L CB -0.268 41.827 42.059 0.060 0.000 0.904 92 L HN 0.174 nan 8.230 nan 0.000 0.435 93 K N 0.703 121.107 120.400 0.008 0.000 2.009 93 K HA -0.275 3.906 4.320 -0.232 0.000 0.210 93 K C 2.213 178.780 176.600 -0.056 0.000 1.049 93 K CA 1.718 57.995 56.287 -0.016 0.000 0.929 93 K CB -0.060 32.425 32.500 -0.024 0.000 0.714 93 K HN 0.062 nan 8.250 nan 0.000 0.440 94 K N -0.258 120.058 120.400 -0.140 0.000 2.107 94 K HA -0.221 3.960 4.320 -0.232 0.000 0.211 94 K C 1.295 177.688 176.600 -0.344 0.000 1.049 94 K CA 2.000 58.104 56.287 -0.305 0.000 0.927 94 K CB -0.165 32.014 32.500 -0.535 0.000 0.714 94 K HN 0.259 nan 8.250 nan 0.000 0.452 95 Y N -0.549 119.747 120.300 -0.005 0.000 2.468 95 Y HA 0.272 4.821 4.550 -0.002 0.000 0.268 95 Y C 1.007 176.904 175.900 -0.006 0.000 1.177 95 Y CA 0.137 58.233 58.100 -0.008 0.000 1.265 95 Y CB 0.723 39.176 38.460 -0.011 0.000 1.103 95 Y HN 0.292 nan 8.280 nan 0.000 0.522 96 G N 1.147 110.004 108.800 0.094 0.000 2.295 96 G HA2 -0.308 3.512 3.960 -0.232 0.000 0.287 96 G HA3 -0.308 3.512 3.960 -0.232 0.000 0.287 96 G C 0.472 175.410 174.900 0.065 0.000 1.055 96 G CA 0.550 45.687 45.100 0.061 0.000 0.922 96 G HN 0.445 nan 8.290 nan 0.000 0.503 97 M N -0.358 119.288 119.600 0.075 0.000 2.356 97 M HA 0.168 4.508 4.480 -0.232 0.000 0.262 97 M C 1.131 177.455 176.300 0.040 0.000 1.097 97 M CA 0.376 55.710 55.300 0.057 0.000 0.991 97 M CB -0.028 32.613 32.600 0.068 0.000 1.450 97 M HN 0.593 nan 8.290 nan 0.000 0.495 98 N N 0.000 118.721 118.700 0.034 0.000 1.763 98 N HA 0.000 4.601 4.740 -0.232 0.000 0.220 98 N CA 0.000 53.064 53.050 0.024 0.000 0.885 98 N CB 0.000 38.499 38.487 0.020 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667