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 1ay7_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSGTVcLSA LPPEATDTLN LIASDGPFPY SQDGVVFQNR ESVLPTQSYG DATA SEQUENCE YYHEYTVITP GARTRGTRRI ITGEATQEDY YTGDHYATFS LIDQTc 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.330 176.300 0.050 0.000 2.045 1 D CA 0.000 54.013 54.000 0.022 0.000 0.868 1 D CB 0.000 40.820 40.800 0.033 0.000 0.688 2 V N 0.867 120.814 119.914 0.057 0.000 2.686 2 V HA 0.231 4.349 4.120 -0.005 0.000 0.295 2 V C 0.898 177.063 176.094 0.118 0.000 1.055 2 V CA -0.029 62.339 62.300 0.114 0.000 1.050 2 V CB 1.387 33.301 31.823 0.153 0.000 0.984 2 V HN 0.566 nan 8.190 nan 0.000 0.482 3 S N 3.618 119.398 115.700 0.134 0.000 3.266 3 S HA 0.555 5.022 4.470 -0.005 0.000 0.209 3 S C 0.585 175.247 174.600 0.103 0.000 1.409 3 S CA 0.367 58.628 58.200 0.101 0.000 1.179 3 S CB -0.351 62.902 63.200 0.090 0.000 1.218 3 S HN 1.479 nan 8.310 nan 0.000 0.514 4 G N 0.989 109.852 108.800 0.104 0.000 2.655 4 G HA2 -0.111 3.846 3.960 -0.005 0.000 0.680 4 G HA3 -0.111 3.846 3.960 -0.005 0.000 0.680 4 G C -0.705 174.256 174.900 0.102 0.000 1.302 4 G CA -1.000 44.152 45.100 0.087 0.000 0.872 4 G HN 0.332 nan 8.290 nan 0.000 0.540 5 T N 0.066 114.664 114.554 0.074 0.000 2.812 5 T HA 0.639 4.986 4.350 -0.005 0.000 0.282 5 T C -0.215 174.510 174.700 0.041 0.000 0.990 5 T CA -0.384 61.754 62.100 0.064 0.000 0.960 5 T CB 1.860 70.757 68.868 0.047 0.000 0.948 5 T HN 1.074 nan 8.240 nan 0.000 0.438 6 V N 2.171 122.104 119.914 0.033 0.000 2.604 6 V HA 0.328 4.445 4.120 -0.005 0.000 0.305 6 V C 0.343 176.426 176.094 -0.018 0.000 1.043 6 V CA -1.012 61.292 62.300 0.006 0.000 0.888 6 V CB 1.836 33.660 31.823 0.002 0.000 0.995 6 V HN 1.060 nan 8.190 nan 0.000 0.429 7 c N 4.059 122.644 118.600 -0.026 0.000 2.657 7 c HA 0.072 4.639 4.570 -0.005 0.000 0.420 7 c C 1.951 176.005 174.090 -0.061 0.000 1.323 7 c CA -0.059 56.249 56.329 -0.035 0.000 1.894 7 c CB -0.054 42.437 42.510 -0.031 0.000 2.681 7 c HN 0.928 nan 8.230 nan 0.000 0.613 8 L N 4.067 125.254 121.223 -0.060 0.000 2.191 8 L HA -0.084 4.253 4.340 -0.005 0.000 0.212 8 L C 2.483 179.302 176.870 -0.085 0.000 1.103 8 L CA 2.353 57.144 54.840 -0.082 0.000 0.769 8 L CB -0.482 41.542 42.059 -0.059 0.000 0.908 8 L HN 0.859 nan 8.230 nan 0.000 0.438 9 S N -1.414 114.250 115.700 -0.060 0.000 2.561 9 S HA 0.108 4.575 4.470 -0.005 0.000 0.225 9 S C 1.712 176.276 174.600 -0.060 0.000 0.977 9 S CA 0.398 58.566 58.200 -0.054 0.000 0.926 9 S CB -0.431 62.747 63.200 -0.037 0.000 0.769 9 S HN 0.426 nan 8.310 nan 0.000 0.533 10 A N 0.530 123.307 122.820 -0.072 0.000 2.308 10 A HA 0.557 4.874 4.320 -0.005 0.000 0.217 10 A C 0.708 178.223 177.584 -0.115 0.000 1.216 10 A CA -0.321 51.672 52.037 -0.073 0.000 0.864 10 A CB -0.099 18.867 19.000 -0.057 0.000 0.902 10 A HN 0.511 nan 8.150 nan 0.000 0.499 11 L N -0.173 120.949 121.223 -0.169 0.000 2.416 11 L HA 0.381 4.718 4.340 -0.005 0.000 0.263 11 L C -2.266 174.497 176.870 -0.179 0.000 1.065 11 L CA -2.460 52.215 54.840 -0.276 0.000 0.798 11 L CB 0.515 42.297 42.059 -0.462 0.000 1.267 11 L HN -0.037 nan 8.230 nan 0.000 0.467 12 P HA 0.059 nan 4.420 nan 0.000 0.269 12 P C -2.113 175.154 177.300 -0.055 0.000 1.209 12 P CA -0.936 62.127 63.100 -0.062 0.000 0.776 12 P CB -0.014 31.684 31.700 -0.004 0.000 0.876 13 P HA -0.143 nan 4.420 nan 0.000 0.220 13 P C 0.905 178.204 177.300 -0.002 0.000 1.148 13 P CA 1.349 64.438 63.100 -0.020 0.000 0.803 13 P CB 0.125 31.819 31.700 -0.011 0.000 0.782 14 E N 0.135 120.345 120.200 0.018 0.000 2.265 14 E HA -0.092 4.255 4.350 -0.005 0.000 0.196 14 E C 2.160 178.795 176.600 0.057 0.000 0.996 14 E CA 1.253 57.680 56.400 0.045 0.000 0.832 14 E CB -0.982 28.759 29.700 0.068 0.000 0.756 14 E HN 0.211 nan 8.360 nan 0.000 0.491 15 A N 0.148 122.991 122.820 0.037 0.000 1.972 15 A HA -0.172 4.145 4.320 -0.005 0.000 0.219 15 A C 2.266 179.863 177.584 0.023 0.000 1.169 15 A CA 1.790 53.856 52.037 0.049 0.000 0.635 15 A CB -0.762 18.214 19.000 -0.040 0.000 0.810 15 A HN 0.235 nan 8.150 nan 0.000 0.446 16 T N 0.291 114.842 114.554 -0.004 0.000 2.821 16 T HA -0.114 4.234 4.350 -0.005 0.000 0.267 16 T C 1.435 176.137 174.700 0.004 0.000 1.046 16 T CA 1.470 63.565 62.100 -0.008 0.000 1.139 16 T CB -0.364 68.493 68.868 -0.018 0.000 0.871 16 T HN 0.460 nan 8.240 nan 0.000 0.454 17 D N 0.901 121.312 120.400 0.017 0.000 2.144 17 D HA -0.055 4.582 4.640 -0.005 0.000 0.199 17 D C 2.280 178.605 176.300 0.041 0.000 0.984 17 D CA 1.115 55.129 54.000 0.023 0.000 0.834 17 D CB -0.460 40.362 40.800 0.037 0.000 0.955 17 D HN 0.320 nan 8.370 nan 0.000 0.465 18 T N 1.104 115.699 114.554 0.068 0.000 2.777 18 T HA -0.038 4.309 4.350 -0.005 0.000 0.266 18 T C 2.244 176.963 174.700 0.031 0.000 1.040 18 T CA 0.434 62.592 62.100 0.097 0.000 1.141 18 T CB -0.199 68.749 68.868 0.133 0.000 0.868 18 T HN 0.114 nan 8.240 nan 0.000 0.444 19 L N 1.176 122.402 121.223 0.005 0.000 2.042 19 L HA -0.138 4.200 4.340 -0.005 0.000 0.210 19 L C 2.518 179.364 176.870 -0.039 0.000 1.076 19 L CA 1.020 55.839 54.840 -0.036 0.000 0.749 19 L CB -0.596 41.447 42.059 -0.027 0.000 0.893 19 L HN 0.197 nan 8.230 nan 0.000 0.432 20 N N -0.071 118.615 118.700 -0.024 0.000 2.244 20 N HA -0.107 4.630 4.740 -0.005 0.000 0.183 20 N C 1.919 177.400 175.510 -0.048 0.000 1.016 20 N CA 1.054 54.084 53.050 -0.034 0.000 0.866 20 N CB -0.220 38.250 38.487 -0.028 0.000 0.980 20 N HN 0.286 nan 8.380 nan 0.000 0.430 21 L N 0.386 121.586 121.223 -0.039 0.000 2.056 21 L HA -0.055 4.282 4.340 -0.005 0.000 0.207 21 L C 2.031 178.873 176.870 -0.047 0.000 1.078 21 L CA 0.758 55.537 54.840 -0.101 0.000 0.749 21 L CB -0.360 41.659 42.059 -0.067 0.000 0.901 21 L HN 0.100 nan 8.230 nan 0.000 0.433 22 I N 0.179 120.758 120.570 0.015 0.000 2.208 22 I HA -0.315 3.852 4.170 -0.005 0.000 0.245 22 I C 2.749 178.851 176.117 -0.025 0.000 1.097 22 I CA 1.344 62.617 61.300 -0.046 0.000 1.363 22 I CB -0.444 37.358 38.000 -0.331 0.000 1.051 22 I HN 0.208 nan 8.210 nan 0.000 0.413 23 A N 0.196 122.987 122.820 -0.049 0.000 2.015 23 A HA -0.161 4.156 4.320 -0.005 0.000 0.219 23 A C 2.253 179.815 177.584 -0.037 0.000 1.163 23 A CA 1.861 53.873 52.037 -0.040 0.000 0.646 23 A CB -0.536 18.439 19.000 -0.042 0.000 0.806 23 A HN 0.528 nan 8.150 nan 0.000 0.448 24 S N -1.887 113.778 115.700 -0.059 0.000 2.557 24 S HA 0.166 4.633 4.470 -0.005 0.000 0.223 24 S C 0.206 174.760 174.600 -0.076 0.000 0.969 24 S CA 0.486 58.644 58.200 -0.070 0.000 0.927 24 S CB -0.081 63.065 63.200 -0.092 0.000 0.806 24 S HN 0.443 nan 8.310 nan 0.000 0.489 25 D N 1.350 121.731 120.400 -0.031 0.000 2.723 25 D HA -0.111 4.526 4.640 -0.005 0.000 0.236 25 D C 0.635 176.808 176.300 -0.211 0.000 1.138 25 D CA 1.562 55.591 54.000 0.049 0.000 0.676 25 D CB -1.444 39.396 40.800 0.067 0.000 1.069 25 D HN 1.116 nan 8.370 nan 0.000 0.430 26 G N -0.503 107.866 108.800 -0.717 0.000 2.610 26 G HA2 -0.127 3.831 3.960 -0.005 0.000 0.304 26 G HA3 -0.127 3.831 3.960 -0.005 0.000 0.304 26 G C -2.862 171.739 174.900 -0.499 0.000 1.309 26 G CA -0.345 44.035 45.100 -1.200 0.000 0.906 26 G HN 0.184 nan 8.290 nan 0.000 0.521 27 P HA 0.711 nan 4.420 nan 0.000 0.286 27 P C -0.847 176.208 177.300 -0.409 0.000 1.261 27 P CA -0.478 62.409 63.100 -0.356 0.000 0.821 27 P CB 0.834 32.451 31.700 -0.138 0.000 1.013 28 F N 2.104 122.091 119.950 0.062 0.000 2.408 28 F HA 0.370 4.895 4.527 -0.004 0.000 0.325 28 F C -0.534 175.286 175.800 0.034 0.000 1.082 28 F CA -1.690 56.365 58.000 0.092 0.000 1.032 28 F CB 0.257 39.354 39.000 0.162 0.000 1.259 28 F HN 0.282 nan 8.300 nan 0.000 0.503 29 P HA 0.011 nan 4.420 nan 0.000 0.234 29 P C -0.858 176.286 177.300 -0.259 0.000 1.175 29 P CA 0.982 64.024 63.100 -0.096 0.000 0.801 29 P CB 0.374 31.963 31.700 -0.185 0.000 0.891 30 Y N 0.148 120.544 120.300 0.160 0.000 2.393 30 Y HA 0.246 4.793 4.550 -0.004 0.000 0.341 30 Y C 1.919 177.875 175.900 0.093 0.000 0.988 30 Y CA -0.569 57.596 58.100 0.109 0.000 1.078 30 Y CB 1.705 40.217 38.460 0.086 0.000 1.203 30 Y HN -0.199 nan 8.280 nan 0.000 0.453 31 S N 0.468 116.307 115.700 0.232 0.000 2.474 31 S HA -0.169 4.298 4.470 -0.005 0.000 0.235 31 S C 1.092 175.755 174.600 0.104 0.000 0.997 31 S CA 1.077 59.364 58.200 0.145 0.000 0.949 31 S CB -0.199 63.069 63.200 0.112 0.000 0.766 31 S HN 0.860 nan 8.310 nan 0.000 0.517 32 Q N 0.953 120.820 119.800 0.112 0.000 2.364 32 Q HA 0.022 4.359 4.340 -0.005 0.000 0.209 32 Q C -0.295 175.679 176.000 -0.043 0.000 0.977 32 Q CA 0.642 56.469 55.803 0.039 0.000 0.885 32 Q CB -0.236 28.526 28.738 0.040 0.000 0.941 32 Q HN 0.578 nan 8.270 nan 0.000 0.464 33 D N -0.368 120.003 120.400 -0.048 0.000 2.351 33 D HA 0.211 4.848 4.640 -0.005 0.000 0.251 33 D C 0.928 176.896 176.300 -0.552 0.000 1.137 33 D CA 0.937 54.752 54.000 -0.309 0.000 0.879 33 D CB 1.217 41.888 40.800 -0.216 0.000 1.181 33 D HN 0.298 nan 8.370 nan 0.000 0.448 34 G N 0.844 109.063 108.800 -0.968 0.000 2.175 34 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.244 34 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.244 34 G C 0.474 175.224 174.900 -0.250 0.000 0.982 34 G CA 0.264 44.926 45.100 -0.731 0.000 0.641 34 G HN 0.663 nan 8.290 nan 0.000 0.527 35 V N -0.902 118.906 119.914 -0.176 0.000 3.003 35 V HA 0.743 4.861 4.120 -0.005 0.000 0.305 35 V C 1.423 177.524 176.094 0.012 0.000 1.078 35 V CA -0.769 61.524 62.300 -0.012 0.000 1.083 35 V CB 1.494 33.306 31.823 -0.019 0.000 1.039 35 V HN 0.614 nan 8.190 nan 0.000 0.481 36 V N 3.057 122.938 119.914 -0.055 0.000 2.694 36 V HA 0.068 4.185 4.120 -0.005 0.000 0.306 36 V C 0.045 176.042 176.094 -0.162 0.000 1.054 36 V CA 0.438 62.535 62.300 -0.339 0.000 1.161 36 V CB 0.285 31.805 31.823 -0.504 0.000 0.916 36 V HN 0.791 nan 8.190 nan 0.000 0.490 37 F N 4.202 123.980 119.950 -0.288 0.000 2.411 37 F HA 0.363 4.887 4.527 -0.005 0.000 0.352 37 F C 1.043 176.747 175.800 -0.160 0.000 1.123 37 F CA -0.331 57.565 58.000 -0.174 0.000 1.044 37 F CB 1.439 40.380 39.000 -0.098 0.000 1.135 37 F HN 0.576 nan 8.300 nan 0.000 0.461 38 Q N 3.033 122.384 119.800 -0.749 0.000 2.403 38 Q HA -0.033 4.304 4.340 -0.005 0.000 0.203 38 Q C 0.275 175.886 176.000 -0.650 0.000 0.932 38 Q CA 0.213 55.696 55.803 -0.534 0.000 0.945 38 Q CB -0.128 28.438 28.738 -0.286 0.000 1.045 38 Q HN 0.777 nan 8.270 nan 0.000 0.511 39 N N 1.253 119.127 118.700 -1.376 0.000 2.714 39 N HA -0.218 4.520 4.740 -0.005 0.000 0.253 39 N C -0.086 175.168 175.510 -0.427 0.000 1.024 39 N CA 0.414 52.968 53.050 -0.826 0.000 0.726 39 N CB -0.511 37.728 38.487 -0.412 0.000 0.908 39 N HN 0.308 nan 8.380 nan 0.000 0.542 40 R N -0.072 120.164 120.500 -0.440 0.000 2.189 40 R HA -0.018 4.319 4.340 -0.005 0.000 0.223 40 R C 0.808 177.018 176.300 -0.150 0.000 1.092 40 R CA 1.019 56.970 56.100 -0.248 0.000 0.989 40 R CB 0.076 30.231 30.300 -0.243 0.000 0.876 40 R HN 0.403 nan 8.270 nan 0.000 0.457 41 E N 0.111 120.243 120.200 -0.113 0.000 2.474 41 E HA 0.080 4.427 4.350 -0.005 0.000 0.195 41 E C -0.050 176.523 176.600 -0.046 0.000 1.039 41 E CA 0.077 56.448 56.400 -0.050 0.000 0.881 41 E CB 0.583 30.286 29.700 0.004 0.000 0.970 41 E HN 0.037 nan 8.360 nan 0.000 0.486 42 S N 0.166 115.817 115.700 -0.082 0.000 3.614 42 S HA -0.132 4.335 4.470 -0.005 0.000 0.360 42 S C 1.220 175.784 174.600 -0.060 0.000 1.023 42 S CA 0.479 58.632 58.200 -0.079 0.000 1.114 42 S CB -1.793 61.374 63.200 -0.056 0.000 0.907 42 S HN 0.122 nan 8.310 nan 0.000 0.470 43 V N -0.419 119.463 119.914 -0.053 0.000 2.488 43 V HA 0.028 4.145 4.120 -0.005 0.000 0.246 43 V C 1.346 177.352 176.094 -0.147 0.000 1.046 43 V CA 1.376 63.663 62.300 -0.022 0.000 1.053 43 V CB -0.209 31.706 31.823 0.153 0.000 0.679 43 V HN 0.559 nan 8.190 nan 0.000 0.458 44 L N 0.265 121.283 121.223 -0.341 0.000 2.456 44 L HA 0.324 4.661 4.340 -0.005 0.000 0.257 44 L C -2.239 174.510 176.870 -0.202 0.000 1.162 44 L CA -1.854 52.707 54.840 -0.465 0.000 0.808 44 L CB -0.146 41.372 42.059 -0.902 0.000 1.136 44 L HN 0.022 nan 8.230 nan 0.000 0.466 45 P HA -0.011 nan 4.420 nan 0.000 0.265 45 P C -0.594 176.710 177.300 0.006 0.000 1.193 45 P CA 0.088 63.174 63.100 -0.023 0.000 0.765 45 P CB 0.317 32.023 31.700 0.011 0.000 0.823 46 T N 4.992 119.526 114.554 -0.034 0.000 2.902 46 T HA 0.133 4.480 4.350 -0.005 0.000 0.301 46 T C 0.084 174.724 174.700 -0.100 0.000 1.012 46 T CA 0.251 62.329 62.100 -0.037 0.000 1.151 46 T CB -0.180 68.660 68.868 -0.046 0.000 0.946 46 T HN 0.320 nan 8.240 nan 0.000 0.542 47 Q N 1.516 121.252 119.800 -0.107 0.000 2.501 47 Q HA 0.426 4.763 4.340 -0.005 0.000 0.288 47 Q C -0.421 175.502 176.000 -0.128 0.000 1.051 47 Q CA -0.746 54.883 55.803 -0.290 0.000 0.788 47 Q CB 2.106 30.349 28.738 -0.825 0.000 1.469 47 Q HN 0.586 nan 8.270 nan 0.000 0.416 48 S N 0.366 116.011 115.700 -0.092 0.000 2.589 48 S HA 0.130 4.598 4.470 -0.005 0.000 0.265 48 S C -0.383 174.252 174.600 0.059 0.000 1.342 48 S CA -0.373 57.836 58.200 0.014 0.000 1.005 48 S CB 0.048 63.272 63.200 0.041 0.000 0.909 48 S HN 0.469 nan 8.310 nan 0.000 0.555 49 Y N 1.081 121.371 120.300 -0.016 0.000 2.632 49 Y HA 0.370 4.915 4.550 -0.007 0.000 0.329 49 Y C 1.217 177.114 175.900 -0.005 0.000 1.174 49 Y CA 1.166 59.255 58.100 -0.018 0.000 1.469 49 Y CB -0.254 38.188 38.460 -0.031 0.000 1.242 49 Y HN 0.855 nan 8.280 nan 0.000 0.540 50 G N 3.948 112.447 108.800 -0.501 0.000 2.201 50 G HA2 -0.369 3.588 3.960 -0.005 0.000 0.212 50 G HA3 -0.369 3.588 3.960 -0.005 0.000 0.212 50 G C 0.636 175.433 174.900 -0.172 0.000 0.994 50 G CA 0.301 45.202 45.100 -0.332 0.000 0.644 50 G HN 0.746 nan 8.290 nan 0.000 0.508 51 Y N 0.547 120.683 120.300 -0.273 0.000 2.263 51 Y HA 0.432 4.982 4.550 0.000 0.000 0.292 51 Y C 1.023 176.761 175.900 -0.270 0.000 1.130 51 Y CA 1.141 59.067 58.100 -0.290 0.000 1.179 51 Y CB 0.150 38.330 38.460 -0.467 0.000 0.998 51 Y HN 0.270 nan 8.280 nan 0.000 0.532 52 Y N -0.442 119.881 120.300 0.037 0.000 2.457 52 Y HA 0.477 5.023 4.550 -0.006 0.000 0.333 52 Y C -0.612 175.138 175.900 -0.251 0.000 1.119 52 Y CA -0.982 57.164 58.100 0.077 0.000 1.143 52 Y CB 1.233 39.840 38.460 0.245 0.000 1.230 52 Y HN -0.071 nan 8.280 nan 0.000 0.469 53 H N -0.827 118.409 119.070 0.277 0.000 2.895 53 H HA 0.439 4.993 4.556 -0.004 0.000 0.373 53 H C -1.188 174.135 175.328 -0.008 0.000 1.174 53 H CA -1.233 54.864 56.048 0.082 0.000 1.144 53 H CB 1.885 31.650 29.762 0.004 0.000 1.793 53 H HN 0.614 nan 8.280 nan 0.000 0.551 54 E N 1.223 121.350 120.200 -0.122 0.000 2.244 54 E HA 0.597 4.944 4.350 -0.005 0.000 0.266 54 E C -1.471 174.801 176.600 -0.547 0.000 0.914 54 E CA -0.930 55.354 56.400 -0.194 0.000 0.794 54 E CB 2.213 31.879 29.700 -0.056 0.000 1.210 54 E HN 0.453 nan 8.360 nan 0.000 0.414 55 Y N -0.031 120.259 120.300 -0.016 0.000 2.470 55 Y HA 0.289 4.835 4.550 -0.005 0.000 0.341 55 Y C -0.292 175.609 175.900 0.001 0.000 1.021 55 Y CA -1.019 57.058 58.100 -0.038 0.000 1.025 55 Y CB 2.606 41.051 38.460 -0.025 0.000 1.266 55 Y HN 0.468 nan 8.280 nan 0.000 0.448 56 T N 2.563 117.215 114.554 0.164 0.000 2.913 56 T HA 0.397 4.744 4.350 -0.005 0.000 0.297 56 T C -0.362 174.434 174.700 0.160 0.000 1.029 56 T CA -0.468 61.680 62.100 0.081 0.000 1.104 56 T CB 0.761 69.662 68.868 0.054 0.000 0.964 56 T HN 0.311 nan 8.240 nan 0.000 0.532 57 V N 4.363 124.332 119.914 0.092 0.000 2.370 57 V HA 0.323 4.440 4.120 -0.005 0.000 0.283 57 V C 0.534 176.693 176.094 0.108 0.000 1.023 57 V CA -0.759 61.620 62.300 0.132 0.000 0.857 57 V CB 0.931 32.857 31.823 0.172 0.000 0.985 57 V HN 0.769 nan 8.190 nan 0.000 0.443 58 I N 3.817 124.472 120.570 0.141 0.000 2.813 58 I HA 0.076 4.244 4.170 -0.005 0.000 0.287 58 I C 0.684 176.855 176.117 0.090 0.000 1.196 58 I CA 0.686 62.069 61.300 0.139 0.000 1.421 58 I CB 0.859 38.951 38.000 0.153 0.000 1.365 58 I HN 0.544 nan 8.210 nan 0.000 0.591 59 T N 7.027 121.623 114.554 0.069 0.000 2.756 59 T HA 0.320 4.668 4.350 -0.005 0.000 0.290 59 T C -2.337 172.390 174.700 0.046 0.000 0.985 59 T CA -1.204 60.923 62.100 0.045 0.000 0.955 59 T CB 1.054 69.932 68.868 0.017 0.000 0.930 59 T HN 0.295 nan 8.240 nan 0.000 0.451 60 P HA 0.298 nan 4.420 nan 0.000 0.267 60 P C 1.096 178.412 177.300 0.027 0.000 1.209 60 P CA 0.567 63.688 63.100 0.035 0.000 0.763 60 P CB 0.477 32.194 31.700 0.028 0.000 0.816 61 G N 2.883 111.700 108.800 0.029 0.000 2.241 61 G HA2 -0.338 3.619 3.960 -0.005 0.000 0.244 61 G HA3 -0.338 3.619 3.960 -0.005 0.000 0.244 61 G C 1.146 176.059 174.900 0.022 0.000 0.998 61 G CA 0.421 45.534 45.100 0.022 0.000 0.621 61 G HN 0.678 nan 8.290 nan 0.000 0.519 62 A N 0.021 122.857 122.820 0.026 0.000 1.968 62 A HA 0.375 4.692 4.320 -0.005 0.000 0.217 62 A C 1.894 179.493 177.584 0.026 0.000 1.169 62 A CA 2.208 54.255 52.037 0.017 0.000 0.638 62 A CB -0.362 18.645 19.000 0.012 0.000 0.812 62 A HN 1.308 nan 8.150 nan 0.000 0.446 63 R N -1.669 118.858 120.500 0.046 0.000 3.922 63 R HA -0.157 4.180 4.340 -0.005 0.000 0.447 63 R C 0.280 176.623 176.300 0.072 0.000 1.035 63 R CA 1.266 57.399 56.100 0.055 0.000 1.289 63 R CB -2.934 27.388 30.300 0.035 0.000 1.906 63 R HN 0.763 nan 8.270 nan 0.000 0.540 64 T N -4.385 110.209 114.554 0.066 0.000 2.831 64 T HA 0.462 4.809 4.350 -0.005 0.000 0.287 64 T C 0.674 175.403 174.700 0.049 0.000 1.070 64 T CA -0.968 61.170 62.100 0.064 0.000 1.010 64 T CB 2.226 71.096 68.868 0.002 0.000 1.264 64 T HN 0.092 nan 8.240 nan 0.000 0.532 65 R N -0.118 120.346 120.500 -0.060 0.000 2.148 65 R HA 0.237 4.574 4.340 -0.005 0.000 0.227 65 R C 1.484 177.676 176.300 -0.180 0.000 1.103 65 R CA 1.399 57.325 56.100 -0.290 0.000 0.983 65 R CB -1.058 28.971 30.300 -0.452 0.000 0.874 65 R HN 1.086 nan 8.270 nan 0.000 0.451 66 G N -0.970 107.745 108.800 -0.142 0.000 2.562 66 G HA2 -0.368 3.589 3.960 -0.005 0.000 0.250 66 G HA3 -0.368 3.589 3.960 -0.005 0.000 0.250 66 G C 0.424 175.203 174.900 -0.202 0.000 1.269 66 G CA 0.355 45.364 45.100 -0.151 0.000 0.919 66 G HN 0.357 nan 8.290 nan 0.000 0.574 67 T N -2.281 112.164 114.554 -0.181 0.000 3.044 67 T HA 0.486 4.833 4.350 -0.005 0.000 0.260 67 T C 0.837 175.384 174.700 -0.255 0.000 1.019 67 T CA 0.555 62.539 62.100 -0.194 0.000 0.921 67 T CB 0.270 69.038 68.868 -0.166 0.000 1.053 67 T HN 0.689 nan 8.240 nan 0.000 0.533 68 R N 1.271 121.635 120.500 -0.227 0.000 2.514 68 R HA 0.751 5.089 4.340 -0.005 0.000 0.301 68 R C -0.490 175.638 176.300 -0.286 0.000 0.962 68 R CA -0.870 55.042 56.100 -0.312 0.000 0.882 68 R CB 1.283 31.528 30.300 -0.092 0.000 1.143 68 R HN 0.075 nan 8.270 nan 0.000 0.452 69 R N 2.232 122.478 120.500 -0.423 0.000 2.774 69 R HA 0.505 4.842 4.340 -0.005 0.000 0.272 69 R C -0.747 175.485 176.300 -0.113 0.000 1.000 69 R CA -0.881 55.080 56.100 -0.232 0.000 0.906 69 R CB 1.702 31.798 30.300 -0.339 0.000 1.227 69 R HN 0.511 nan 8.270 nan 0.000 0.468 70 I N 2.013 122.629 120.570 0.076 0.000 2.493 70 I HA 0.378 4.545 4.170 -0.005 0.000 0.298 70 I C -0.454 175.773 176.117 0.184 0.000 0.998 70 I CA -1.028 60.377 61.300 0.175 0.000 1.137 70 I CB 1.647 39.769 38.000 0.203 0.000 1.310 70 I HN 0.217 nan 8.210 nan 0.000 0.445 71 I N 4.421 125.099 120.570 0.180 0.000 2.406 71 I HA 0.289 4.457 4.170 -0.005 0.000 0.290 71 I C 0.388 176.694 176.117 0.315 0.000 0.999 71 I CA -0.683 60.692 61.300 0.125 0.000 1.124 71 I CB 1.641 39.548 38.000 -0.154 0.000 1.289 71 I HN 0.524 nan 8.210 nan 0.000 0.441 72 T N 2.227 117.012 114.554 0.384 0.000 2.928 72 T HA 0.845 5.192 4.350 -0.005 0.000 0.284 72 T C 0.241 175.211 174.700 0.451 0.000 1.008 72 T CA -0.646 61.658 62.100 0.340 0.000 1.057 72 T CB 1.968 71.005 68.868 0.281 0.000 1.018 72 T HN 0.712 nan 8.240 nan 0.000 0.493 73 G N 0.109 109.104 108.800 0.324 0.000 2.887 73 G HA2 0.486 4.443 3.960 -0.005 0.000 0.277 73 G HA3 0.486 4.443 3.960 -0.005 0.000 0.277 73 G C 0.070 174.849 174.900 -0.201 0.000 1.346 73 G CA -0.773 44.410 45.100 0.139 0.000 1.058 73 G HN 0.782 nan 8.290 nan 0.000 0.535 74 E N -0.737 119.053 120.200 -0.683 0.000 2.452 74 E HA 0.263 4.610 4.350 -0.005 0.000 0.197 74 E C 1.188 177.693 176.600 -0.158 0.000 1.022 74 E CA -0.135 56.008 56.400 -0.427 0.000 0.890 74 E CB 0.721 30.038 29.700 -0.639 0.000 0.918 74 E HN 0.456 nan 8.360 nan 0.000 0.496 75 A N 1.227 124.022 122.820 -0.042 0.000 2.322 75 A HA 0.221 4.538 4.320 -0.005 0.000 0.269 75 A C 0.324 177.909 177.584 0.001 0.000 1.094 75 A CA -0.310 51.741 52.037 0.024 0.000 0.807 75 A CB 0.367 19.424 19.000 0.094 0.000 1.047 75 A HN -0.035 nan 8.150 nan 0.000 0.487 76 T N 2.698 117.252 114.554 -0.001 0.000 2.822 76 T HA 0.108 4.455 4.350 -0.005 0.000 0.288 76 T C 0.447 175.136 174.700 -0.020 0.000 0.991 76 T CA 1.101 63.194 62.100 -0.012 0.000 1.176 76 T CB -0.229 68.636 68.868 -0.006 0.000 0.951 76 T HN 0.688 nan 8.240 nan 0.000 0.526 77 Q N 0.303 120.085 119.800 -0.031 0.000 2.481 77 Q HA -0.212 4.126 4.340 -0.005 0.000 0.272 77 Q C 0.095 176.049 176.000 -0.076 0.000 1.157 77 Q CA 0.657 56.433 55.803 -0.046 0.000 0.935 77 Q CB -0.970 27.745 28.738 -0.038 0.000 1.338 77 Q HN 0.830 nan 8.270 nan 0.000 0.494 78 E N 1.427 121.583 120.200 -0.073 0.000 1.924 78 E HA 0.107 4.454 4.350 -0.005 0.000 0.261 78 E C -0.773 175.691 176.600 -0.227 0.000 1.088 78 E CA -0.053 56.262 56.400 -0.142 0.000 0.909 78 E CB 0.457 30.166 29.700 0.015 0.000 1.112 78 E HN 0.097 nan 8.360 nan 0.000 0.425 79 D N 3.538 123.728 120.400 -0.349 0.000 2.787 79 D HA 0.199 4.836 4.640 -0.005 0.000 0.246 79 D C -1.074 175.025 176.300 -0.334 0.000 1.150 79 D CA -0.425 53.451 54.000 -0.207 0.000 0.864 79 D CB 1.325 42.085 40.800 -0.067 0.000 1.481 79 D HN 0.350 nan 8.370 nan 0.000 0.509 80 Y N 0.748 121.130 120.300 0.137 0.000 2.468 80 Y HA 0.386 4.933 4.550 -0.005 0.000 0.342 80 Y C -0.473 175.582 175.900 0.258 0.000 1.021 80 Y CA -1.044 57.162 58.100 0.176 0.000 1.079 80 Y CB 1.608 40.127 38.460 0.098 0.000 1.226 80 Y HN 0.330 nan 8.280 nan 0.000 0.460 81 Y N 1.001 121.473 120.300 0.287 0.000 2.429 81 Y HA 0.609 5.156 4.550 -0.005 0.000 0.342 81 Y C -0.583 175.370 175.900 0.088 0.000 1.004 81 Y CA -0.841 57.348 58.100 0.150 0.000 1.075 81 Y CB 2.034 40.534 38.460 0.067 0.000 1.214 81 Y HN 0.635 nan 8.280 nan 0.000 0.455 82 T N 3.042 117.151 114.554 -0.741 0.000 2.841 82 T HA 0.547 4.895 4.350 -0.005 0.000 0.283 82 T C 0.175 174.184 174.700 -1.153 0.000 1.000 82 T CA -0.126 61.441 62.100 -0.888 0.000 0.977 82 T CB 0.834 69.020 68.868 -1.136 0.000 0.979 82 T HN 0.922 nan 8.240 nan 0.000 0.446 83 G N 2.161 110.548 108.800 -0.688 0.000 3.735 83 G HA2 0.267 4.224 3.960 -0.005 0.000 0.283 83 G HA3 0.267 4.224 3.960 -0.005 0.000 0.283 83 G C -0.024 174.724 174.900 -0.253 0.000 1.007 83 G CA -0.350 44.494 45.100 -0.428 0.000 0.821 83 G HN 0.769 nan 8.290 nan 0.000 0.505 84 D N -2.033 118.188 120.400 -0.298 0.000 2.908 84 D HA 0.090 4.727 4.640 -0.005 0.000 0.361 84 D C 0.326 176.559 176.300 -0.113 0.000 1.416 84 D CA -1.031 52.870 54.000 -0.164 0.000 0.796 84 D CB -1.465 39.260 40.800 -0.125 0.000 1.185 84 D HN 0.328 nan 8.370 nan 0.000 0.451 85 H N 0.846 119.699 119.070 -0.362 0.000 2.748 85 H HA -0.286 4.267 4.556 -0.004 0.000 0.322 85 H C -0.578 174.651 175.328 -0.164 0.000 1.208 85 H CA 0.775 56.632 56.048 -0.318 0.000 1.151 85 H CB -1.244 28.459 29.762 -0.100 0.000 1.505 85 H HN 0.409 nan 8.280 nan 0.000 0.429 86 Y N -4.155 115.935 120.300 -0.349 0.000 4.841 86 Y HA -0.378 4.169 4.550 -0.005 0.000 0.242 86 Y C 1.605 177.301 175.900 -0.340 0.000 1.002 86 Y CA 1.017 58.865 58.100 -0.419 0.000 2.011 86 Y CB -2.037 36.362 38.460 -0.101 0.000 1.554 86 Y HN 0.481 nan 8.280 nan 0.000 0.618 87 A N -0.216 122.488 122.820 -0.192 0.000 1.903 87 A HA 0.213 4.530 4.320 -0.005 0.000 0.213 87 A C 1.387 178.897 177.584 -0.124 0.000 1.185 87 A CA 1.713 53.694 52.037 -0.094 0.000 0.628 87 A CB -0.112 18.851 19.000 -0.061 0.000 0.830 87 A HN 0.609 nan 8.150 nan 0.000 0.446 88 T N -4.099 110.286 114.554 -0.281 0.000 2.906 88 T HA 0.712 5.059 4.350 -0.005 0.000 0.295 88 T C -0.907 173.515 174.700 -0.462 0.000 1.075 88 T CA -0.686 61.303 62.100 -0.185 0.000 1.005 88 T CB 1.549 70.377 68.868 -0.067 0.000 1.136 88 T HN 0.065 nan 8.240 nan 0.000 0.498 89 F N 0.029 119.975 119.950 -0.006 0.000 2.588 89 F HA 0.719 5.245 4.527 -0.003 0.000 0.310 89 F C 0.234 176.093 175.800 0.099 0.000 1.082 89 F CA -0.742 57.270 58.000 0.020 0.000 0.929 89 F CB 2.865 41.842 39.000 -0.038 0.000 1.254 89 F HN 0.678 nan 8.300 nan 0.000 0.455 90 S N 1.816 117.738 115.700 0.370 0.000 2.566 90 S HA 0.611 5.078 4.470 -0.005 0.000 0.298 90 S C -1.370 173.456 174.600 0.377 0.000 1.083 90 S CA -0.612 57.772 58.200 0.306 0.000 0.978 90 S CB 2.061 65.398 63.200 0.229 0.000 1.073 90 S HN 0.519 nan 8.310 nan 0.000 0.491 91 L N 2.973 124.370 121.223 0.290 0.000 2.380 91 L HA 0.480 4.817 4.340 -0.005 0.000 0.273 91 L C -0.849 176.055 176.870 0.057 0.000 1.138 91 L CA 0.227 55.150 54.840 0.138 0.000 0.832 91 L CB 0.016 42.131 42.059 0.094 0.000 1.124 91 L HN 0.563 nan 8.230 nan 0.000 0.454 92 I N 4.163 124.727 120.570 -0.009 0.000 2.396 92 I HA 0.194 4.361 4.170 -0.005 0.000 0.292 92 I C -0.310 175.788 176.117 -0.032 0.000 0.999 92 I CA -0.355 60.939 61.300 -0.010 0.000 1.310 92 I CB 1.117 39.109 38.000 -0.013 0.000 1.404 92 I HN 0.562 nan 8.210 nan 0.000 0.496 93 D N 5.880 126.266 120.400 -0.023 0.000 2.412 93 D HA 0.148 4.786 4.640 -0.005 0.000 0.224 93 D C 0.324 176.606 176.300 -0.029 0.000 1.093 93 D CA -0.223 53.763 54.000 -0.023 0.000 0.850 93 D CB 1.178 41.970 40.800 -0.013 0.000 1.046 93 D HN 0.477 nan 8.370 nan 0.000 0.507 94 Q N 1.371 121.153 119.800 -0.031 0.000 2.444 94 Q HA -0.001 4.336 4.340 -0.005 0.000 0.206 94 Q C 1.239 177.223 176.000 -0.026 0.000 0.948 94 Q CA 0.560 56.345 55.803 -0.031 0.000 0.946 94 Q CB 0.345 29.064 28.738 -0.031 0.000 1.027 94 Q HN 0.530 nan 8.270 nan 0.000 0.513 95 T N -3.346 111.195 114.554 -0.022 0.000 3.086 95 T HA 0.160 4.507 4.350 -0.005 0.000 0.250 95 T C 0.701 175.390 174.700 -0.017 0.000 1.074 95 T CA -0.253 61.837 62.100 -0.018 0.000 0.988 95 T CB -0.376 68.484 68.868 -0.014 0.000 0.988 95 T HN 0.346 nan 8.240 nan 0.000 0.530 96 c N 0.000 118.588 118.600 -0.021 0.000 2.653 96 c HA 0.000 4.567 4.570 -0.005 0.000 0.325 96 c CA 0.000 56.317 56.329 -0.019 0.000 1.963 96 c CB 0.000 42.501 42.510 -0.015 0.000 2.134 96 c HN 0.000 nan 8.230 nan 0.000 0.568