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 2vyx_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDFFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEET 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 2 G C 0.000 174.884 174.900 -0.027 0.000 0.946 2 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 3 K N 0.700 121.080 120.400 -0.032 0.000 2.258 3 K HA 0.634 4.954 4.320 0.001 0.000 0.264 3 K C -0.903 175.632 176.600 -0.108 0.000 1.007 3 K CA -0.260 55.960 56.287 -0.112 0.000 0.941 3 K CB 2.206 34.608 32.500 -0.162 0.000 0.966 3 K HN 0.196 nan 8.250 nan 0.000 0.480 4 V N 2.381 122.154 119.914 -0.235 0.000 2.638 4 V HA 0.308 4.428 4.120 0.001 0.000 0.306 4 V C -1.365 174.533 176.094 -0.327 0.000 1.052 4 V CA -0.946 61.268 62.300 -0.144 0.000 0.885 4 V CB 0.974 32.749 31.823 -0.080 0.000 0.999 4 V HN 0.664 nan 8.190 nan 0.000 0.424 5 Y N 2.239 122.505 120.300 -0.057 0.000 2.487 5 Y HA 0.695 5.245 4.550 0.001 0.000 0.337 5 Y C 0.140 175.900 175.900 -0.233 0.000 1.076 5 Y CA -0.909 57.118 58.100 -0.122 0.000 1.115 5 Y CB 1.811 40.278 38.460 0.010 0.000 1.235 5 Y HN 0.563 nan 8.280 nan 0.000 0.468 6 K N 1.847 122.012 120.400 -0.391 0.000 2.207 6 K HA 0.541 4.862 4.320 0.001 0.000 0.255 6 K C -1.496 174.819 176.600 -0.474 0.000 0.941 6 K CA -0.763 55.229 56.287 -0.491 0.000 0.825 6 K CB 1.020 33.099 32.500 -0.702 0.000 1.119 6 K HN 0.609 nan 8.250 nan 0.000 0.430 7 K N 2.611 122.900 120.400 -0.184 0.000 2.244 7 K HA 0.385 4.705 4.320 0.001 0.000 0.260 7 K C -1.067 175.541 176.600 0.013 0.000 0.951 7 K CA -1.045 55.197 56.287 -0.075 0.000 0.826 7 K CB 1.922 34.428 32.500 0.010 0.000 1.108 7 K HN 0.453 nan 8.250 nan 0.000 0.433 8 V N -0.884 119.082 119.914 0.087 0.000 2.680 8 V HA 0.451 4.572 4.120 0.001 0.000 0.309 8 V C -0.521 175.621 176.094 0.079 0.000 1.052 8 V CA -0.934 61.431 62.300 0.108 0.000 0.908 8 V CB 1.749 33.676 31.823 0.174 0.000 1.001 8 V HN 0.826 nan 8.190 nan 0.000 0.431 9 E N 3.323 123.560 120.200 0.063 0.000 2.081 9 E HA 0.600 4.950 4.350 0.001 0.000 0.281 9 E C -1.205 175.420 176.600 0.042 0.000 0.986 9 E CA -0.493 55.939 56.400 0.053 0.000 0.796 9 E CB 1.046 30.773 29.700 0.046 0.000 1.085 9 E HN 0.761 nan 8.360 nan 0.000 0.398 10 L N 3.255 124.501 121.223 0.037 0.000 2.322 10 L HA 0.601 4.942 4.340 0.001 0.000 0.269 10 L C -0.740 176.141 176.870 0.017 0.000 1.012 10 L CA -1.354 53.499 54.840 0.021 0.000 0.815 10 L CB 2.023 44.086 42.059 0.007 0.000 1.295 10 L HN 0.280 nan 8.230 nan 0.000 0.438 11 V N 0.515 120.435 119.914 0.010 0.000 2.376 11 V HA 0.529 4.650 4.120 0.001 0.000 0.287 11 V C 0.366 176.460 176.094 0.000 0.000 1.015 11 V CA -0.579 61.727 62.300 0.010 0.000 0.834 11 V CB 1.271 33.103 31.823 0.015 0.000 1.001 11 V HN 0.862 nan 8.190 nan 0.000 0.428 12 G N 2.731 111.526 108.800 -0.007 0.000 2.377 12 G HA2 0.643 4.603 3.960 0.001 0.000 0.299 12 G HA3 0.643 4.603 3.960 0.001 0.000 0.299 12 G C -0.040 174.865 174.900 0.008 0.000 1.150 12 G CA -0.115 44.976 45.100 -0.014 0.000 0.847 12 G HN 0.793 nan 8.290 nan 0.000 0.501 13 T N -1.795 112.767 114.554 0.012 0.000 2.907 13 T HA 0.760 5.110 4.350 0.001 0.000 0.292 13 T C -0.456 174.269 174.700 0.041 0.000 1.043 13 T CA -0.832 61.289 62.100 0.035 0.000 1.003 13 T CB 2.091 70.974 68.868 0.024 0.000 1.084 13 T HN 1.050 nan 8.240 nan 0.000 0.483 14 S N 0.350 116.100 115.700 0.082 0.000 2.542 14 S HA 0.312 4.782 4.470 0.001 0.000 0.276 14 S C 0.017 174.710 174.600 0.154 0.000 1.148 14 S CA -0.648 57.605 58.200 0.089 0.000 0.886 14 S CB 1.732 64.971 63.200 0.066 0.000 1.109 14 S HN 0.826 nan 8.310 nan 0.000 0.458 15 E N 1.825 122.089 120.200 0.106 0.000 2.435 15 E HA 0.004 4.354 4.350 0.001 0.000 0.195 15 E C 1.306 178.016 176.600 0.183 0.000 1.029 15 E CA 0.365 56.831 56.400 0.109 0.000 0.865 15 E CB 0.251 29.979 29.700 0.047 0.000 0.833 15 E HN 0.743 nan 8.360 nan 0.000 0.510 16 E N 0.057 120.352 120.200 0.158 0.000 2.099 16 E HA 0.085 4.435 4.350 0.001 0.000 0.191 16 E C 0.726 177.361 176.600 0.058 0.000 0.962 16 E CA 0.698 57.160 56.400 0.102 0.000 0.826 16 E CB 0.519 30.241 29.700 0.036 0.000 0.788 16 E HN 0.150 nan 8.360 nan 0.000 0.461 17 G N -0.949 107.816 108.800 -0.059 0.000 2.320 17 G HA2 0.111 4.071 3.960 0.001 0.000 0.296 17 G HA3 0.111 4.071 3.960 0.001 0.000 0.296 17 G C 0.007 174.633 174.900 -0.456 0.000 1.306 17 G CA -0.506 44.301 45.100 -0.488 0.000 0.836 17 G HN 0.066 nan 8.290 nan 0.000 0.517 18 L N -0.310 120.608 121.223 -0.509 0.000 2.027 18 L HA 0.025 4.365 4.340 0.001 0.000 0.206 18 L C 2.801 179.587 176.870 -0.140 0.000 1.074 18 L CA 1.590 56.267 54.840 -0.271 0.000 0.745 18 L CB -0.333 41.601 42.059 -0.209 0.000 0.898 18 L HN 0.636 nan 8.230 nan 0.000 0.433 19 E N 0.401 120.526 120.200 -0.126 0.000 2.085 19 E HA -0.202 4.148 4.350 0.001 0.000 0.194 19 E C 2.251 178.800 176.600 -0.085 0.000 0.994 19 E CA 1.425 57.775 56.400 -0.084 0.000 0.801 19 E CB -0.284 29.379 29.700 -0.062 0.000 0.743 19 E HN 0.452 nan 8.360 nan 0.000 0.453 20 A N 0.814 123.586 122.820 -0.081 0.000 1.930 20 A HA -0.062 4.258 4.320 0.001 0.000 0.217 20 A C 2.345 179.899 177.584 -0.051 0.000 1.175 20 A CA 1.690 53.693 52.037 -0.056 0.000 0.627 20 A CB -0.776 18.201 19.000 -0.038 0.000 0.815 20 A HN 0.293 nan 8.150 nan 0.000 0.443 21 A N 0.133 122.926 122.820 -0.045 0.000 1.877 21 A HA -0.107 4.213 4.320 0.001 0.000 0.216 21 A C 2.120 179.665 177.584 -0.065 0.000 1.186 21 A CA 1.570 53.592 52.037 -0.025 0.000 0.620 21 A CB -0.640 18.370 19.000 0.016 0.000 0.822 21 A HN 0.491 nan 8.150 nan 0.000 0.443 22 I N -0.471 120.037 120.570 -0.103 0.000 2.208 22 I HA -0.293 3.877 4.170 0.001 0.000 0.245 22 I C 2.736 178.728 176.117 -0.208 0.000 1.097 22 I CA 1.320 62.506 61.300 -0.190 0.000 1.363 22 I CB -0.365 37.476 38.000 -0.264 0.000 1.051 22 I HN 0.378 nan 8.210 nan 0.000 0.413 23 Q N 0.504 120.212 119.800 -0.153 0.000 2.119 23 Q HA -0.154 4.186 4.340 0.001 0.000 0.201 23 Q C 2.471 178.414 176.000 -0.096 0.000 0.972 23 Q CA 1.672 57.400 55.803 -0.126 0.000 0.847 23 Q CB -0.354 28.332 28.738 -0.085 0.000 0.903 23 Q HN 0.581 nan 8.270 nan 0.000 0.433 24 A N 1.321 124.096 122.820 -0.075 0.000 1.883 24 A HA -0.138 4.182 4.320 0.001 0.000 0.217 24 A C 2.366 179.913 177.584 -0.062 0.000 1.186 24 A CA 1.993 53.997 52.037 -0.055 0.000 0.624 24 A CB -0.711 18.268 19.000 -0.035 0.000 0.822 24 A HN 0.378 nan 8.150 nan 0.000 0.444 25 A N -0.340 122.434 122.820 -0.076 0.000 1.877 25 A HA -0.048 4.272 4.320 0.001 0.000 0.216 25 A C 2.186 179.718 177.584 -0.085 0.000 1.186 25 A CA 1.552 53.545 52.037 -0.074 0.000 0.620 25 A CB -0.598 18.355 19.000 -0.079 0.000 0.822 25 A HN 0.478 nan 8.150 nan 0.000 0.443 26 L N -0.973 120.179 121.223 -0.118 0.000 2.109 26 L HA -0.144 4.197 4.340 0.001 0.000 0.207 26 L C 3.110 179.932 176.870 -0.080 0.000 1.086 26 L CA 0.876 55.651 54.840 -0.109 0.000 0.760 26 L CB -0.660 41.310 42.059 -0.149 0.000 0.910 26 L HN 0.452 nan 8.230 nan 0.000 0.437 27 A N 0.554 123.330 122.820 -0.074 0.000 1.883 27 A HA -0.287 4.034 4.320 0.001 0.000 0.217 27 A C 2.360 179.910 177.584 -0.057 0.000 1.186 27 A CA 2.150 54.152 52.037 -0.058 0.000 0.624 27 A CB -0.505 18.465 19.000 -0.050 0.000 0.822 27 A HN 0.305 nan 8.150 nan 0.000 0.444 28 R N 0.108 120.574 120.500 -0.057 0.000 2.075 28 R HA 0.039 4.379 4.340 0.001 0.000 0.232 28 R C 2.131 178.390 176.300 -0.069 0.000 1.126 28 R CA 1.920 57.987 56.100 -0.055 0.000 0.963 28 R CB -0.972 29.300 30.300 -0.046 0.000 0.858 28 R HN 0.378 nan 8.270 nan 0.000 0.435 29 A N 0.583 123.357 122.820 -0.077 0.000 1.933 29 A HA -0.140 4.181 4.320 0.001 0.000 0.218 29 A C 2.251 179.761 177.584 -0.124 0.000 1.175 29 A CA 1.520 53.495 52.037 -0.103 0.000 0.628 29 A CB -0.599 18.345 19.000 -0.094 0.000 0.814 29 A HN 0.388 nan 8.150 nan 0.000 0.444 30 R N -0.072 120.370 120.500 -0.097 0.000 2.193 30 R HA -0.093 4.248 4.340 0.001 0.000 0.229 30 R C 1.759 178.002 176.300 -0.095 0.000 1.110 30 R CA 1.371 57.415 56.100 -0.094 0.000 0.988 30 R CB -0.153 30.106 30.300 -0.068 0.000 0.871 30 R HN 0.512 nan 8.270 nan 0.000 0.458 31 K N -0.866 119.483 120.400 -0.084 0.000 2.148 31 K HA -0.068 4.252 4.320 0.001 0.000 0.204 31 K C 1.669 178.216 176.600 -0.087 0.000 1.050 31 K CA 1.799 58.041 56.287 -0.075 0.000 0.942 31 K CB 0.217 32.681 32.500 -0.060 0.000 0.724 31 K HN 0.352 nan 8.250 nan 0.000 0.446 32 T N -2.485 112.002 114.554 -0.111 0.000 2.955 32 T HA 0.256 4.607 4.350 0.001 0.000 0.251 32 T C 0.693 175.284 174.700 -0.181 0.000 1.002 32 T CA -0.343 61.683 62.100 -0.123 0.000 0.970 32 T CB 0.206 69.010 68.868 -0.107 0.000 1.091 32 T HN -0.120 nan 8.240 nan 0.000 0.495 33 L N 1.663 122.740 121.223 -0.243 0.000 2.325 33 L HA 0.641 4.981 4.340 0.001 0.000 0.278 33 L C 0.005 176.691 176.870 -0.307 0.000 1.023 33 L CA -1.167 53.445 54.840 -0.381 0.000 0.811 33 L CB 1.942 43.622 42.059 -0.632 0.000 1.249 33 L HN -0.007 nan 8.230 nan 0.000 0.431 34 R N 1.204 121.516 120.500 -0.314 0.000 2.720 34 R HA 0.464 4.804 4.340 0.001 0.000 0.272 34 R C -0.557 175.596 176.300 -0.245 0.000 0.991 34 R CA -0.934 54.944 56.100 -0.370 0.000 1.010 34 R CB 1.030 31.005 30.300 -0.542 0.000 1.141 34 R HN 0.646 nan 8.270 nan 0.000 0.494 35 H N -0.203 118.891 119.070 0.040 0.000 2.839 35 H HA -0.151 4.405 4.556 0.000 0.000 0.298 35 H C -0.575 174.858 175.328 0.175 0.000 1.224 35 H CA 0.275 56.389 56.048 0.111 0.000 1.144 35 H CB -1.898 27.941 29.762 0.128 0.000 1.372 35 H HN 0.427 nan 8.280 nan 0.000 0.408 36 L N 1.140 122.459 121.223 0.160 0.000 2.462 36 L HA 0.026 4.367 4.340 0.001 0.000 0.272 36 L C 1.263 178.235 176.870 0.170 0.000 1.166 36 L CA 0.491 55.423 54.840 0.155 0.000 0.880 36 L CB 0.486 42.574 42.059 0.048 0.000 1.142 36 L HN 0.110 nan 8.230 nan 0.000 0.473 37 D N 1.975 122.472 120.400 0.161 0.000 2.929 37 D HA 0.168 4.808 4.640 0.001 0.000 0.291 37 D C -0.221 176.236 176.300 0.261 0.000 1.086 37 D CA 0.800 54.939 54.000 0.232 0.000 0.971 37 D CB 0.651 41.673 40.800 0.370 0.000 1.275 37 D HN 0.317 nan 8.370 nan 0.000 0.469 38 F N 0.055 120.084 119.950 0.133 0.000 2.643 38 F HA 0.664 5.191 4.527 0.000 0.000 0.314 38 F C -1.330 174.572 175.800 0.170 0.000 1.096 38 F CA -1.730 56.309 58.000 0.066 0.000 0.953 38 F CB 1.037 40.000 39.000 -0.061 0.000 1.345 38 F HN -0.169 nan 8.300 nan 0.000 0.468 39 F N -0.974 119.103 119.950 0.210 0.000 2.629 39 F HA 0.891 5.418 4.527 0.000 0.000 0.316 39 F C -1.603 174.308 175.800 0.185 0.000 1.081 39 F CA -1.167 56.910 58.000 0.128 0.000 0.954 39 F CB 2.163 41.196 39.000 0.054 0.000 1.337 39 F HN 0.600 nan 8.300 nan 0.000 0.474 40 E N 1.407 121.790 120.200 0.304 0.000 2.263 40 E HA 0.472 4.822 4.350 0.001 0.000 0.268 40 E C -1.547 175.193 176.600 0.234 0.000 0.884 40 E CA -1.094 55.411 56.400 0.174 0.000 0.766 40 E CB 2.816 32.598 29.700 0.137 0.000 1.196 40 E HN 0.550 nan 8.360 nan 0.000 0.416 41 V N 4.409 124.452 119.914 0.214 0.000 2.508 41 V HA 0.031 4.151 4.120 0.001 0.000 0.281 41 V C 0.957 177.114 176.094 0.106 0.000 1.041 41 V CA 0.047 62.449 62.300 0.170 0.000 1.016 41 V CB 0.886 32.803 31.823 0.157 0.000 0.984 41 V HN 0.665 nan 8.190 nan 0.000 0.478 42 K N 3.323 123.777 120.400 0.090 0.000 2.214 42 K HA 0.201 4.521 4.320 0.001 0.000 0.201 42 K C 0.498 177.131 176.600 0.054 0.000 1.049 42 K CA 0.641 56.967 56.287 0.066 0.000 0.978 42 K CB 0.537 33.073 32.500 0.061 0.000 0.842 42 K HN 0.953 nan 8.250 nan 0.000 0.474 43 E N -0.217 120.017 120.200 0.056 0.000 2.407 43 E HA 0.438 4.788 4.350 0.001 0.000 0.279 43 E C -1.106 175.527 176.600 0.055 0.000 1.012 43 E CA -0.670 55.760 56.400 0.050 0.000 0.800 43 E CB 1.462 31.186 29.700 0.041 0.000 1.276 43 E HN -0.139 nan 8.360 nan 0.000 0.452 44 I N 1.519 122.124 120.570 0.057 0.000 2.382 44 I HA 0.483 4.653 4.170 0.001 0.000 0.286 44 I C -0.071 176.086 176.117 0.067 0.000 1.002 44 I CA -0.508 60.835 61.300 0.071 0.000 1.135 44 I CB 1.260 39.309 38.000 0.080 0.000 1.288 44 I HN 0.393 nan 8.210 nan 0.000 0.448 45 R N 3.523 124.062 120.500 0.066 0.000 3.018 45 R HA 0.939 5.279 4.340 0.001 0.000 0.243 45 R C -0.430 175.892 176.300 0.036 0.000 1.315 45 R CA -1.166 54.960 56.100 0.043 0.000 1.039 45 R CB 2.268 32.585 30.300 0.029 0.000 1.315 45 R HN 0.744 nan 8.270 nan 0.000 0.492 46 G N -0.355 108.442 108.800 -0.004 0.000 2.322 46 G HA2 0.308 4.268 3.960 0.001 0.000 0.295 46 G HA3 0.308 4.268 3.960 0.001 0.000 0.295 46 G C -1.368 173.492 174.900 -0.066 0.000 1.369 46 G CA -0.632 44.438 45.100 -0.051 0.000 0.821 46 G HN 0.585 nan 8.290 nan 0.000 0.536 47 T N -1.708 112.788 114.554 -0.096 0.000 2.940 47 T HA 0.787 5.138 4.350 0.001 0.000 0.288 47 T C -0.277 174.360 174.700 -0.105 0.000 1.033 47 T CA -0.695 61.357 62.100 -0.079 0.000 1.033 47 T CB 1.831 70.663 68.868 -0.060 0.000 1.079 47 T HN 0.566 nan 8.240 nan 0.000 0.496 48 I N 1.274 121.799 120.570 -0.075 0.000 2.404 48 I HA 0.652 4.822 4.170 0.001 0.000 0.293 48 I C 0.785 176.869 176.117 -0.056 0.000 0.992 48 I CA -0.692 60.565 61.300 -0.072 0.000 1.149 48 I CB 1.850 39.819 38.000 -0.052 0.000 1.315 48 I HN 0.979 nan 8.210 nan 0.000 0.446 49 G N 2.968 111.734 108.800 -0.056 0.000 3.175 49 G HA2 0.261 4.221 3.960 0.001 0.000 0.255 49 G HA3 0.261 4.221 3.960 0.001 0.000 0.255 49 G C 0.212 175.093 174.900 -0.031 0.000 1.352 49 G CA -0.266 44.810 45.100 -0.040 0.000 1.037 49 G HN 0.624 nan 8.290 nan 0.000 0.556 50 E N -0.984 119.202 120.200 -0.023 0.000 2.347 50 E HA 0.027 4.377 4.350 0.001 0.000 0.196 50 E C 1.775 178.366 176.600 -0.016 0.000 1.008 50 E CA 0.772 57.161 56.400 -0.017 0.000 0.852 50 E CB 0.027 29.719 29.700 -0.013 0.000 0.783 50 E HN 0.385 nan 8.360 nan 0.000 0.505 51 A N 0.088 122.897 122.820 -0.019 0.000 2.574 51 A HA 0.497 4.818 4.320 0.001 0.000 0.283 51 A C 0.766 178.338 177.584 -0.019 0.000 1.270 51 A CA 0.569 52.597 52.037 -0.014 0.000 0.945 51 A CB 0.209 19.203 19.000 -0.010 0.000 1.127 51 A HN 0.341 nan 8.150 nan 0.000 0.522 52 G N -0.942 107.840 108.800 -0.029 0.000 2.578 52 G HA2 -0.114 3.846 3.960 0.001 0.000 0.232 52 G HA3 -0.114 3.846 3.960 0.001 0.000 0.232 52 G C -0.065 174.787 174.900 -0.080 0.000 1.176 52 G CA -0.364 44.712 45.100 -0.040 0.000 0.968 52 G HN 0.842 nan 8.290 nan 0.000 0.583 53 V N 2.445 122.284 119.914 -0.125 0.000 2.599 53 V HA 0.278 4.398 4.120 0.001 0.000 0.300 53 V C 1.738 177.705 176.094 -0.211 0.000 1.034 53 V CA 1.845 63.985 62.300 -0.265 0.000 1.115 53 V CB 1.272 32.749 31.823 -0.578 0.000 0.934 53 V HN 0.932 nan 8.190 nan 0.000 0.485 54 K N 3.616 123.898 120.400 -0.196 0.000 2.121 54 K HA 0.165 4.485 4.320 0.001 0.000 0.203 54 K C 0.682 177.201 176.600 -0.136 0.000 1.041 54 K CA 0.487 56.699 56.287 -0.124 0.000 0.969 54 K CB 0.384 32.833 32.500 -0.085 0.000 0.799 54 K HN 0.773 nan 8.250 nan 0.000 0.456 55 E N -0.202 119.889 120.200 -0.182 0.000 2.263 55 E HA 0.178 4.528 4.350 0.001 0.000 0.268 55 E C -1.681 174.797 176.600 -0.203 0.000 0.884 55 E CA -0.771 55.555 56.400 -0.124 0.000 0.766 55 E CB 0.995 30.665 29.700 -0.051 0.000 1.196 55 E HN 0.069 nan 8.360 nan 0.000 0.416 56 Y N 2.102 122.400 120.300 -0.003 0.000 2.319 56 Y HA 0.234 4.784 4.550 0.001 0.000 0.328 56 Y C 0.197 176.094 175.900 -0.004 0.000 1.133 56 Y CA -0.102 57.997 58.100 -0.002 0.000 1.265 56 Y CB 1.216 39.675 38.460 -0.002 0.000 1.218 56 Y HN 0.364 nan 8.280 nan 0.000 0.508 57 Q N 2.401 122.283 119.800 0.137 0.000 2.320 57 Q HA 0.506 4.846 4.340 0.001 0.000 0.268 57 Q C -1.501 174.545 176.000 0.076 0.000 1.023 57 Q CA -0.697 55.153 55.803 0.078 0.000 0.744 57 Q CB 2.261 31.023 28.738 0.040 0.000 1.246 57 Q HN 0.429 nan 8.270 nan 0.000 0.462 58 V N 3.375 123.323 119.914 0.058 0.000 2.328 58 V HA 0.272 4.392 4.120 0.001 0.000 0.278 58 V C -0.091 176.024 176.094 0.035 0.000 1.021 58 V CA -0.757 61.571 62.300 0.046 0.000 0.838 58 V CB 1.462 33.301 31.823 0.026 0.000 0.999 58 V HN 0.520 nan 8.190 nan 0.000 0.447 59 V N 7.299 127.240 119.914 0.044 0.000 2.455 59 V HA 0.364 4.485 4.120 0.001 0.000 0.273 59 V C 0.069 176.199 176.094 0.060 0.000 1.045 59 V CA -0.043 62.283 62.300 0.044 0.000 0.976 59 V CB 0.878 32.727 31.823 0.043 0.000 0.993 59 V HN 0.598 nan 8.190 nan 0.000 0.475 60 L N 4.426 125.685 121.223 0.059 0.000 2.381 60 L HA 0.595 4.936 4.340 0.001 0.000 0.268 60 L C -0.164 176.764 176.870 0.096 0.000 0.997 60 L CA -0.625 54.272 54.840 0.095 0.000 0.818 60 L CB 2.720 44.815 42.059 0.060 0.000 1.310 60 L HN 0.568 nan 8.230 nan 0.000 0.416 61 E N 1.206 121.484 120.200 0.130 0.000 2.216 61 E HA 0.484 4.834 4.350 0.001 0.000 0.279 61 E C -1.300 175.373 176.600 0.122 0.000 0.997 61 E CA -0.457 56.010 56.400 0.112 0.000 0.817 61 E CB 2.262 32.028 29.700 0.110 0.000 1.096 61 E HN 0.179 nan 8.360 nan 0.000 0.393 62 V N 2.811 122.761 119.914 0.061 0.000 2.444 62 V HA 0.543 4.663 4.120 0.001 0.000 0.294 62 V C 0.251 176.271 176.094 -0.123 0.000 1.022 62 V CA -0.753 61.551 62.300 0.008 0.000 0.850 62 V CB 1.812 33.672 31.823 0.062 0.000 0.992 62 V HN 0.754 nan 8.190 nan 0.000 0.426 63 G N 4.371 112.820 108.800 -0.585 0.000 2.343 63 G HA2 0.735 4.695 3.960 0.001 0.000 0.319 63 G HA3 0.735 4.695 3.960 0.001 0.000 0.319 63 G C -1.044 173.660 174.900 -0.327 0.000 1.126 63 G CA -0.367 44.232 45.100 -0.835 0.000 0.889 63 G HN 0.699 nan 8.290 nan 0.000 0.457 64 F N 0.370 120.265 119.950 -0.090 0.000 2.588 64 F HA 0.696 5.224 4.527 0.001 0.000 0.310 64 F C -0.157 175.758 175.800 0.191 0.000 1.082 64 F CA -1.754 56.294 58.000 0.079 0.000 0.929 64 F CB 1.699 40.722 39.000 0.039 0.000 1.254 64 F HN 0.466 nan 8.300 nan 0.000 0.455 65 R N 3.322 124.001 120.500 0.297 0.000 2.389 65 R HA 0.420 4.760 4.340 0.001 0.000 0.295 65 R C -0.999 175.292 176.300 -0.014 0.000 1.075 65 R CA -0.463 55.544 56.100 -0.155 0.000 1.005 65 R CB 0.518 30.668 30.300 -0.250 0.000 0.987 65 R HN 0.906 nan 8.270 nan 0.000 0.452 66 L N 5.883 127.009 121.223 -0.162 0.000 2.361 66 L HA 0.122 4.463 4.340 0.001 0.000 0.278 66 L C 1.058 177.892 176.870 -0.060 0.000 1.113 66 L CA -0.058 54.769 54.840 -0.022 0.000 0.849 66 L CB 0.711 42.729 42.059 -0.069 0.000 1.155 66 L HN 0.704 nan 8.230 nan 0.000 0.452 67 E N 4.085 124.300 120.200 0.025 0.000 2.376 67 E HA 0.068 4.418 4.350 0.001 0.000 0.254 67 E C 0.152 176.742 176.600 -0.017 0.000 1.213 67 E CA -0.380 56.002 56.400 -0.031 0.000 0.945 67 E CB 0.712 30.451 29.700 0.065 0.000 1.057 67 E HN 0.682 nan 8.360 nan 0.000 0.479 68 E N -1.119 119.065 120.200 -0.026 0.000 2.759 68 E HA -0.250 4.101 4.350 0.001 0.000 0.280 68 E C -0.783 175.799 176.600 -0.030 0.000 1.009 68 E CA 1.059 57.449 56.400 -0.016 0.000 0.849 68 E CB -2.114 27.588 29.700 0.004 0.000 1.415 68 E HN 1.009 nan 8.360 nan 0.000 0.412 69 T N 0.000 114.524 114.554 -0.050 0.000 0.000 69 T HA 0.000 4.350 4.350 0.001 0.000 0.000 69 T CA 0.000 nan 62.100 nan 0.000 0.000 69 T CB 0.000 nan 68.868 nan 0.000 0.000 69 T HN 0.000 nan 8.240 nan 0.000 0.000