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 2yz1_1_B DATA FIRST_RESID 7 DATA SEQUENCE ELKVTQPEKS VSVAAGDSTV LNcTLTSLLP VGPIKWYRGV GQSRLLIYSF DATA SEQUENCE TGEHFPRVTN VSDATKRNNM DFSIRISNVT PEDAGTYYcV KFQKGPSEPD DATA SEQUENCE TEIQSGGGTE VYVL 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.584 176.600 -0.026 0.000 1.382 7 E CA 0.000 56.388 56.400 -0.021 0.000 0.976 7 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 8 L N 2.867 124.068 121.223 -0.036 0.000 2.360 8 L HA 0.466 4.807 4.340 0.001 0.000 0.276 8 L C -0.735 176.105 176.870 -0.050 0.000 1.121 8 L CA 0.670 55.481 54.840 -0.048 0.000 0.845 8 L CB 0.955 42.974 42.059 -0.066 0.000 1.143 8 L HN 0.119 nan 8.230 nan 0.000 0.452 9 K N 3.687 124.058 120.400 -0.047 0.000 2.468 9 K HA 0.589 4.910 4.320 0.001 0.000 0.252 9 K C -1.785 174.780 176.600 -0.057 0.000 0.932 9 K CA -0.779 55.480 56.287 -0.047 0.000 0.794 9 K CB 1.893 34.375 32.500 -0.029 0.000 1.241 9 K HN 0.433 nan 8.250 nan 0.000 0.428 10 V N 3.414 123.284 119.914 -0.074 0.000 2.350 10 V HA 0.315 4.436 4.120 0.001 0.000 0.276 10 V C -0.486 175.574 176.094 -0.057 0.000 1.028 10 V CA -0.408 61.837 62.300 -0.092 0.000 0.860 10 V CB 1.376 33.115 31.823 -0.140 0.000 0.990 10 V HN 0.802 nan 8.190 nan 0.000 0.453 11 T N 5.462 119.997 114.554 -0.033 0.000 2.792 11 T HA 0.430 4.781 4.350 0.001 0.000 0.280 11 T C -0.372 174.334 174.700 0.010 0.000 0.990 11 T CA -0.461 61.636 62.100 -0.007 0.000 0.960 11 T CB 1.273 70.145 68.868 0.007 0.000 0.939 11 T HN 0.656 nan 8.240 nan 0.000 0.439 12 Q N 3.557 123.368 119.800 0.018 0.000 2.462 12 Q HA 0.234 4.575 4.340 0.001 0.000 0.247 12 Q C -1.583 174.451 176.000 0.057 0.000 1.044 12 Q CA -2.091 53.746 55.803 0.057 0.000 0.803 12 Q CB 1.656 30.426 28.738 0.053 0.000 1.190 12 Q HN 0.419 nan 8.270 nan 0.000 0.507 13 P HA -0.101 nan 4.420 nan 0.000 0.225 13 P C -0.401 176.926 177.300 0.044 0.000 1.156 13 P CA 0.815 63.942 63.100 0.044 0.000 0.787 13 P CB 0.598 32.322 31.700 0.040 0.000 0.802 14 E N -0.129 120.103 120.200 0.054 0.000 2.151 14 E HA 0.182 4.533 4.350 0.001 0.000 0.275 14 E C 0.995 177.629 176.600 0.056 0.000 0.936 14 E CA -0.503 55.927 56.400 0.050 0.000 0.777 14 E CB 1.140 30.868 29.700 0.046 0.000 1.108 14 E HN -0.216 nan 8.360 nan 0.000 0.401 15 K N 0.688 121.120 120.400 0.054 0.000 2.305 15 K HA 0.085 4.406 4.320 0.001 0.000 0.199 15 K C 0.377 177.022 176.600 0.074 0.000 1.047 15 K CA 0.440 56.761 56.287 0.057 0.000 0.976 15 K CB 0.082 32.615 32.500 0.056 0.000 0.765 15 K HN 0.547 nan 8.250 nan 0.000 0.474 16 S N -0.885 114.871 115.700 0.094 0.000 2.596 16 S HA 0.621 5.092 4.470 0.001 0.000 0.270 16 S C -0.618 174.052 174.600 0.117 0.000 1.155 16 S CA -0.858 57.427 58.200 0.141 0.000 0.827 16 S CB 1.924 65.296 63.200 0.287 0.000 1.130 16 S HN -0.070 nan 8.310 nan 0.000 0.467 17 V N -1.494 118.503 119.914 0.138 0.000 3.007 17 V HA 0.940 5.061 4.120 0.001 0.000 0.311 17 V C -0.468 175.718 176.094 0.154 0.000 1.120 17 V CA -0.555 61.798 62.300 0.088 0.000 0.980 17 V CB 1.387 33.218 31.823 0.013 0.000 1.033 17 V HN 1.094 nan 8.190 nan 0.000 0.429 18 S N 1.766 117.517 115.700 0.084 0.000 2.519 18 S HA 0.873 5.344 4.470 0.001 0.000 0.309 18 S C -0.980 173.642 174.600 0.037 0.000 1.100 18 S CA -0.403 57.846 58.200 0.082 0.000 1.059 18 S CB 1.350 64.544 63.200 -0.009 0.000 1.008 18 S HN 1.139 nan 8.310 nan 0.000 0.478 19 V N 3.564 123.506 119.914 0.047 0.000 2.686 19 V HA 0.743 4.864 4.120 0.001 0.000 0.306 19 V C 0.339 176.445 176.094 0.020 0.000 1.065 19 V CA -1.018 61.290 62.300 0.014 0.000 0.894 19 V CB 1.406 33.226 31.823 -0.005 0.000 1.004 19 V HN 1.055 nan 8.190 nan 0.000 0.424 20 A N 3.111 125.935 122.820 0.007 0.000 2.386 20 A HA 0.762 5.082 4.320 0.001 0.000 0.248 20 A C 0.816 178.405 177.584 0.008 0.000 1.082 20 A CA 0.280 52.322 52.037 0.009 0.000 0.789 20 A CB 0.414 19.415 19.000 0.001 0.000 1.025 20 A HN 1.719 nan 8.150 nan 0.000 0.490 21 A N 0.674 123.501 122.820 0.013 0.000 2.567 21 A HA 0.451 4.772 4.320 0.001 0.000 0.240 21 A C 1.645 179.231 177.584 0.003 0.000 1.053 21 A CA 1.016 53.059 52.037 0.011 0.000 0.755 21 A CB -0.879 18.129 19.000 0.014 0.000 0.978 21 A HN 2.756 nan 8.150 nan 0.000 0.507 22 G N 2.176 110.975 108.800 -0.001 0.000 2.234 22 G HA2 -0.195 3.766 3.960 0.001 0.000 0.235 22 G HA3 -0.195 3.766 3.960 0.001 0.000 0.235 22 G C 0.099 174.992 174.900 -0.012 0.000 0.997 22 G CA 0.482 45.579 45.100 -0.005 0.000 0.623 22 G HN 0.790 nan 8.290 nan 0.000 0.514 23 D N 0.316 120.708 120.400 -0.014 0.000 2.506 23 D HA 0.693 5.334 4.640 0.001 0.000 0.272 23 D C 0.841 177.121 176.300 -0.033 0.000 1.214 23 D CA 0.598 54.586 54.000 -0.021 0.000 1.067 23 D CB 1.335 42.124 40.800 -0.018 0.000 1.117 23 D HN 0.627 nan 8.370 nan 0.000 0.578 24 S N -1.711 113.964 115.700 -0.041 0.000 2.638 24 S HA 0.770 5.241 4.470 0.001 0.000 0.302 24 S C -0.488 174.069 174.600 -0.071 0.000 1.096 24 S CA -0.632 57.531 58.200 -0.062 0.000 0.953 24 S CB 2.144 65.305 63.200 -0.064 0.000 1.107 24 S HN 0.348 nan 8.310 nan 0.000 0.503 25 T N 0.314 114.806 114.554 -0.103 0.000 2.889 25 T HA 0.550 4.901 4.350 0.001 0.000 0.315 25 T C -1.634 172.977 174.700 -0.147 0.000 1.291 25 T CA -0.467 61.569 62.100 -0.108 0.000 1.028 25 T CB 1.468 70.274 68.868 -0.104 0.000 1.235 25 T HN 0.682 nan 8.240 nan 0.000 0.491 26 V N 4.734 124.573 119.914 -0.125 0.000 2.481 26 V HA 0.528 4.649 4.120 0.001 0.000 0.286 26 V C -0.197 175.808 176.094 -0.148 0.000 1.042 26 V CA -0.687 61.525 62.300 -0.147 0.000 0.928 26 V CB 1.380 33.147 31.823 -0.093 0.000 0.986 26 V HN 0.685 nan 8.190 nan 0.000 0.462 27 L N 5.248 126.336 121.223 -0.224 0.000 2.280 27 L HA 0.509 4.850 4.340 0.001 0.000 0.287 27 L C 0.028 176.925 176.870 0.045 0.000 1.023 27 L CA -0.436 54.309 54.840 -0.158 0.000 0.819 27 L CB 0.880 42.662 42.059 -0.463 0.000 1.212 27 L HN 0.581 nan 8.230 nan 0.000 0.420 28 N N 2.215 121.012 118.700 0.162 0.000 2.518 28 N HA 0.370 5.111 4.740 0.001 0.000 0.283 28 N C -0.939 174.777 175.510 0.343 0.000 1.119 28 N CA -0.188 52.990 53.050 0.213 0.000 0.983 28 N CB 2.287 40.841 38.487 0.112 0.000 1.139 28 N HN 0.536 nan 8.380 nan 0.000 0.465 29 c N 1.571 120.366 118.600 0.324 0.000 2.752 29 c HA 0.622 5.193 4.570 0.001 0.000 0.360 29 c C -0.533 173.664 174.090 0.179 0.000 1.081 29 c CA -0.367 56.095 56.329 0.221 0.000 1.272 29 c CB 0.324 42.945 42.510 0.185 0.000 1.754 29 c HN 0.880 nan 8.230 nan 0.000 0.483 30 T N 3.456 118.077 114.554 0.111 0.000 2.906 30 T HA 0.810 5.161 4.350 0.001 0.000 0.295 30 T C -1.188 173.561 174.700 0.081 0.000 1.061 30 T CA -0.681 61.494 62.100 0.125 0.000 1.000 30 T CB 1.540 70.451 68.868 0.073 0.000 1.103 30 T HN 0.527 nan 8.240 nan 0.000 0.486 31 L N 1.805 123.095 121.223 0.112 0.000 2.342 31 L HA 0.590 4.931 4.340 0.001 0.000 0.271 31 L C 1.707 178.599 176.870 0.036 0.000 1.008 31 L CA -0.392 54.467 54.840 0.032 0.000 0.818 31 L CB 2.169 44.227 42.059 -0.001 0.000 1.296 31 L HN 1.085 nan 8.230 nan 0.000 0.427 32 T N -3.231 111.326 114.554 0.004 0.000 3.067 32 T HA 0.145 4.496 4.350 0.001 0.000 0.257 32 T C 0.686 175.390 174.700 0.007 0.000 1.105 32 T CA 0.469 62.573 62.100 0.006 0.000 1.104 32 T CB 0.059 68.923 68.868 -0.006 0.000 0.925 32 T HN 0.372 nan 8.240 nan 0.000 0.498 33 S N -0.560 115.141 115.700 0.002 0.000 2.556 33 S HA 0.588 5.059 4.470 0.001 0.000 0.271 33 S C -0.177 174.427 174.600 0.007 0.000 1.135 33 S CA -0.929 57.272 58.200 0.002 0.000 0.858 33 S CB 1.300 64.490 63.200 -0.017 0.000 1.114 33 S HN 0.275 nan 8.310 nan 0.000 0.468 34 L N 2.959 124.195 121.223 0.021 0.000 2.628 34 L HA 0.396 4.737 4.340 0.001 0.000 0.229 34 L C -0.291 176.569 176.870 -0.017 0.000 1.137 34 L CA 0.167 55.025 54.840 0.030 0.000 0.909 34 L CB -0.237 41.866 42.059 0.074 0.000 1.137 34 L HN 0.385 nan 8.230 nan 0.000 0.470 35 L N 0.552 121.754 121.223 -0.035 0.000 2.334 35 L HA 0.498 4.839 4.340 0.001 0.000 0.272 35 L C -1.936 174.889 176.870 -0.074 0.000 1.020 35 L CA -1.906 52.899 54.840 -0.058 0.000 0.812 35 L CB 1.389 43.424 42.059 -0.041 0.000 1.264 35 L HN -0.152 nan 8.230 nan 0.000 0.439 36 P HA 0.102 nan 4.420 nan 0.000 0.277 36 P C -0.622 176.571 177.300 -0.179 0.000 1.276 36 P CA -0.402 62.621 63.100 -0.129 0.000 0.788 36 P CB 0.706 32.332 31.700 -0.123 0.000 1.114 37 V N -0.056 119.666 119.914 -0.321 0.000 2.529 37 V HA 0.509 4.630 4.120 0.001 0.000 0.292 37 V C 1.077 176.997 176.094 -0.291 0.000 1.028 37 V CA 1.314 63.386 62.300 -0.379 0.000 1.074 37 V CB -0.334 31.008 31.823 -0.802 0.000 0.958 37 V HN 1.079 nan 8.190 nan 0.000 0.481 38 G N 6.096 114.826 108.800 -0.117 0.000 2.325 38 G HA2 0.387 4.348 3.960 0.001 0.000 0.297 38 G HA3 0.387 4.348 3.960 0.001 0.000 0.297 38 G C -3.466 171.467 174.900 0.054 0.000 1.448 38 G CA -0.853 44.238 45.100 -0.015 0.000 0.838 38 G HN 0.482 nan 8.290 nan 0.000 0.579 39 P HA 0.476 nan 4.420 nan 0.000 0.272 39 P C -0.673 176.730 177.300 0.173 0.000 1.223 39 P CA -0.167 63.019 63.100 0.143 0.000 0.784 39 P CB 0.993 32.742 31.700 0.081 0.000 0.923 40 I N 2.308 122.968 120.570 0.150 0.000 2.354 40 I HA 0.320 4.491 4.170 0.001 0.000 0.292 40 I C 0.741 177.046 176.117 0.313 0.000 0.989 40 I CA 0.016 61.361 61.300 0.075 0.000 1.188 40 I CB 0.975 38.741 38.000 -0.391 0.000 1.342 40 I HN 0.130 nan 8.210 nan 0.000 0.457 41 K N 4.463 125.036 120.400 0.288 0.000 2.318 41 K HA 0.512 4.833 4.320 0.001 0.000 0.249 41 K C -1.623 175.062 176.600 0.142 0.000 0.942 41 K CA -0.704 55.715 56.287 0.220 0.000 0.808 41 K CB 2.071 34.600 32.500 0.049 0.000 1.189 41 K HN 0.341 nan 8.250 nan 0.000 0.428 42 W N 1.529 122.868 121.300 0.065 0.000 2.469 42 W HA 0.372 5.032 4.660 0.000 0.000 0.320 42 W C -0.617 175.825 176.519 -0.127 0.000 1.086 42 W CA -0.106 57.309 57.345 0.118 0.000 1.211 42 W CB 0.818 30.424 29.460 0.242 0.000 1.298 42 W HN 0.420 nan 8.180 nan 0.000 0.525 43 Y N 1.399 122.011 120.300 0.521 0.000 2.499 43 Y HA 0.479 5.029 4.550 0.001 0.000 0.347 43 Y C 0.035 176.085 175.900 0.251 0.000 0.987 43 Y CA -1.637 56.663 58.100 0.334 0.000 1.044 43 Y CB 1.937 40.549 38.460 0.255 0.000 1.245 43 Y HN 0.236 nan 8.280 nan 0.000 0.461 44 R N 1.484 122.087 120.500 0.172 0.000 2.294 44 R HA 0.627 4.968 4.340 0.001 0.000 0.319 44 R C -0.016 176.296 176.300 0.020 0.000 0.984 44 R CA 0.278 56.247 56.100 -0.218 0.000 0.861 44 R CB 0.657 30.633 30.300 -0.540 0.000 1.104 44 R HN 0.981 nan 8.270 nan 0.000 0.451 45 G N 1.431 110.284 108.800 0.088 0.000 2.710 45 G HA2 -0.129 3.832 3.960 0.001 0.000 0.668 45 G HA3 -0.129 3.832 3.960 0.001 0.000 0.668 45 G C -1.001 173.976 174.900 0.127 0.000 1.320 45 G CA -0.473 44.703 45.100 0.126 0.000 0.860 45 G HN 0.998 nan 8.290 nan 0.000 0.538 46 V N -2.377 117.535 119.914 -0.003 0.000 3.102 46 V HA 1.094 5.215 4.120 0.001 0.000 0.312 46 V C 1.212 177.233 176.094 -0.122 0.000 1.135 46 V CA 0.427 62.635 62.300 -0.154 0.000 1.022 46 V CB 1.005 32.727 31.823 -0.169 0.000 1.056 46 V HN 3.162 nan 8.190 nan 0.000 0.436 47 G N 1.975 110.678 108.800 -0.162 0.000 2.725 47 G HA2 -0.168 3.793 3.960 0.001 0.000 0.220 47 G HA3 -0.168 3.793 3.960 0.001 0.000 0.220 47 G C 0.533 175.369 174.900 -0.106 0.000 1.357 47 G CA 0.701 45.732 45.100 -0.115 0.000 0.866 47 G HN 1.774 nan 8.290 nan 0.000 0.548 48 Q N -0.681 119.076 119.800 -0.071 0.000 2.226 48 Q HA -0.091 4.249 4.340 0.001 0.000 0.204 48 Q C 2.327 178.308 176.000 -0.032 0.000 0.975 48 Q CA 2.659 58.431 55.803 -0.051 0.000 0.866 48 Q CB -0.339 28.379 28.738 -0.033 0.000 0.915 48 Q HN 1.394 nan 8.270 nan 0.000 0.440 49 S N 0.879 116.564 115.700 -0.025 0.000 2.603 49 S HA -0.001 4.470 4.470 0.001 0.000 0.220 49 S C 0.854 175.461 174.600 0.011 0.000 0.967 49 S CA -0.406 57.791 58.200 -0.003 0.000 0.920 49 S CB -0.466 62.732 63.200 -0.002 0.000 0.773 49 S HN 0.506 nan 8.310 nan 0.000 0.529 50 R N 0.632 121.126 120.500 -0.009 0.000 2.698 50 R HA 0.304 4.645 4.340 0.001 0.000 0.266 50 R C -0.419 175.968 176.300 0.146 0.000 1.026 50 R CA -0.570 55.553 56.100 0.038 0.000 1.102 50 R CB 0.089 30.355 30.300 -0.056 0.000 0.978 50 R HN 0.278 nan 8.270 nan 0.000 0.436 51 L N 3.621 124.966 121.223 0.204 0.000 2.272 51 L HA 0.296 4.637 4.340 0.001 0.000 0.289 51 L C -0.905 176.145 176.870 0.299 0.000 1.032 51 L CA -1.034 53.926 54.840 0.200 0.000 0.810 51 L CB 1.400 43.522 42.059 0.105 0.000 1.205 51 L HN 0.707 nan 8.230 nan 0.000 0.422 52 L N 6.010 127.375 121.223 0.238 0.000 2.462 52 L HA 0.213 4.554 4.340 0.001 0.000 0.272 52 L C 0.569 177.448 176.870 0.014 0.000 1.166 52 L CA 0.878 55.710 54.840 -0.014 0.000 0.880 52 L CB 0.511 42.546 42.059 -0.040 0.000 1.142 52 L HN 0.834 nan 8.230 nan 0.000 0.473 53 I N 4.150 124.736 120.570 0.028 0.000 4.244 53 I HA 0.237 4.407 4.170 0.001 0.000 0.318 53 I C -1.024 175.182 176.117 0.148 0.000 1.282 53 I CA -0.262 61.109 61.300 0.118 0.000 1.276 53 I CB 0.592 38.716 38.000 0.208 0.000 1.183 53 I HN 0.654 nan 8.210 nan 0.000 0.431 54 Y N 0.265 120.571 120.300 0.010 0.000 2.521 54 Y HA 0.418 4.970 4.550 0.003 0.000 0.328 54 Y C -1.382 174.532 175.900 0.024 0.000 1.151 54 Y CA -0.753 57.333 58.100 -0.024 0.000 1.054 54 Y CB 1.848 40.276 38.460 -0.054 0.000 1.338 54 Y HN -0.155 nan 8.280 nan 0.000 0.453 55 S N 4.848 120.274 115.700 -0.456 0.000 2.594 55 S HA 0.526 4.996 4.470 0.001 0.000 0.296 55 S C -1.510 172.963 174.600 -0.212 0.000 1.124 55 S CA -0.529 57.578 58.200 -0.155 0.000 1.011 55 S CB 0.662 63.754 63.200 -0.180 0.000 1.016 55 S HN 0.454 nan 8.310 nan 0.000 0.485 56 F N 2.134 122.214 119.950 0.216 0.000 2.309 56 F HA 0.279 4.807 4.527 0.001 0.000 0.366 56 F C 1.651 177.554 175.800 0.172 0.000 1.104 56 F CA -0.409 57.757 58.000 0.276 0.000 1.179 56 F CB 0.633 39.944 39.000 0.519 0.000 1.437 56 F HN 0.549 nan 8.300 nan 0.000 0.528 57 T N 0.994 115.672 114.554 0.206 0.000 2.770 57 T HA 0.255 4.606 4.350 0.001 0.000 0.258 57 T C 1.407 176.201 174.700 0.158 0.000 1.039 57 T CA 1.190 63.368 62.100 0.131 0.000 1.143 57 T CB -0.487 68.409 68.868 0.047 0.000 0.866 57 T HN 0.870 nan 8.240 nan 0.000 0.428 58 G N 1.824 110.726 108.800 0.170 0.000 2.527 58 G HA2 -0.191 3.770 3.960 0.001 0.000 0.227 58 G HA3 -0.191 3.770 3.960 0.001 0.000 0.227 58 G C -0.311 174.678 174.900 0.149 0.000 1.291 58 G CA -0.104 45.097 45.100 0.169 0.000 0.904 58 G HN 0.744 nan 8.290 nan 0.000 0.577 59 E N -0.162 120.135 120.200 0.161 0.000 2.374 59 E HA 0.334 4.685 4.350 0.001 0.000 0.260 59 E C 0.174 176.925 176.600 0.252 0.000 1.101 59 E CA -0.340 56.170 56.400 0.184 0.000 0.907 59 E CB 0.691 30.497 29.700 0.176 0.000 1.014 59 E HN 0.679 nan 8.360 nan 0.000 0.427 60 H N 2.702 121.841 119.070 0.115 0.000 2.998 60 H HA 0.089 4.644 4.556 -0.002 0.000 0.241 60 H C -0.995 174.411 175.328 0.129 0.000 1.852 60 H CA -0.695 55.415 56.048 0.103 0.000 1.419 60 H CB -0.432 29.364 29.762 0.056 0.000 1.793 60 H HN 0.406 nan 8.280 nan 0.000 0.553 61 F N 5.026 124.988 119.950 0.020 0.000 2.418 61 F HA 0.191 4.720 4.527 0.003 0.000 0.341 61 F C -1.450 174.290 175.800 -0.101 0.000 1.120 61 F CA -2.050 55.924 58.000 -0.044 0.000 1.232 61 F CB 1.188 40.197 39.000 0.015 0.000 1.175 61 F HN 0.339 nan 8.300 nan 0.000 0.569 62 P HA 0.054 nan 4.420 nan 0.000 0.261 62 P C 1.031 177.942 177.300 -0.648 0.000 1.268 62 P CA 0.407 62.655 63.100 -1.420 0.000 0.833 62 P CB 0.057 31.009 31.700 -1.247 0.000 1.231 63 R N 0.396 120.617 120.500 -0.464 0.000 2.120 63 R HA 0.018 4.359 4.340 0.001 0.000 0.234 63 R C 0.224 176.414 176.300 -0.183 0.000 1.123 63 R CA 1.022 56.940 56.100 -0.303 0.000 0.975 63 R CB -0.077 30.034 30.300 -0.315 0.000 0.866 63 R HN -0.016 nan 8.270 nan 0.000 0.446 64 V N 0.640 120.473 119.914 -0.135 0.000 2.409 64 V HA 0.187 4.308 4.120 0.001 0.000 0.291 64 V C 0.519 176.663 176.094 0.084 0.000 1.020 64 V CA -0.228 62.073 62.300 0.002 0.000 0.848 64 V CB 1.606 33.472 31.823 0.072 0.000 0.990 64 V HN 0.411 nan 8.190 nan 0.000 0.430 65 T N -0.811 113.803 114.554 0.100 0.000 3.043 65 T HA 0.082 4.433 4.350 0.001 0.000 0.272 65 T C 0.634 175.420 174.700 0.142 0.000 0.990 65 T CA 0.184 62.402 62.100 0.197 0.000 0.897 65 T CB -0.141 68.841 68.868 0.191 0.000 1.111 65 T HN 0.608 nan 8.240 nan 0.000 0.529 66 N N 0.811 119.571 118.700 0.100 0.000 2.365 66 N HA 0.227 4.968 4.740 0.001 0.000 0.257 66 N C -0.828 174.725 175.510 0.071 0.000 1.287 66 N CA -0.319 52.776 53.050 0.076 0.000 0.882 66 N CB 0.610 39.130 38.487 0.056 0.000 1.250 66 N HN 0.281 nan 8.380 nan 0.000 0.507 67 V N 1.056 121.022 119.914 0.087 0.000 2.495 67 V HA 0.717 4.837 4.120 0.001 0.000 0.298 67 V C -0.087 176.059 176.094 0.087 0.000 1.031 67 V CA -0.622 61.726 62.300 0.080 0.000 0.871 67 V CB 1.475 33.348 31.823 0.084 0.000 0.988 67 V HN 0.465 nan 8.190 nan 0.000 0.432 68 S N 1.634 117.379 115.700 0.075 0.000 2.661 68 S HA 0.555 5.026 4.470 0.001 0.000 0.285 68 S C -1.050 173.594 174.600 0.072 0.000 1.138 68 S CA -0.867 57.380 58.200 0.078 0.000 0.855 68 S CB 1.990 65.229 63.200 0.066 0.000 1.136 68 S HN 0.650 nan 8.310 nan 0.000 0.484 69 D N 0.603 121.050 120.400 0.079 0.000 2.371 69 D HA 0.409 5.050 4.640 0.001 0.000 0.256 69 D C 0.649 176.975 176.300 0.043 0.000 1.193 69 D CA -0.051 53.991 54.000 0.071 0.000 0.881 69 D CB 1.284 42.136 40.800 0.087 0.000 1.143 69 D HN 0.724 nan 8.370 nan 0.000 0.473 70 A N 2.873 125.715 122.820 0.038 0.000 2.423 70 A HA 0.069 4.390 4.320 0.001 0.000 0.246 70 A C 1.501 179.095 177.584 0.018 0.000 1.278 70 A CA 0.362 52.413 52.037 0.025 0.000 0.903 70 A CB -0.164 18.852 19.000 0.025 0.000 0.997 70 A HN 0.597 nan 8.150 nan 0.000 0.510 71 T N -3.030 111.537 114.554 0.021 0.000 3.040 71 T HA 0.235 4.586 4.350 0.001 0.000 0.250 71 T C 0.647 175.349 174.700 0.004 0.000 1.058 71 T CA -0.002 62.109 62.100 0.019 0.000 0.988 71 T CB -0.105 68.784 68.868 0.035 0.000 0.993 71 T HN 0.295 nan 8.240 nan 0.000 0.519 72 K N 1.118 121.510 120.400 -0.013 0.000 2.118 72 K HA 0.421 4.742 4.320 0.001 0.000 0.264 72 K C 1.075 177.653 176.600 -0.037 0.000 1.000 72 K CA -0.720 55.542 56.287 -0.041 0.000 0.929 72 K CB 1.208 33.649 32.500 -0.098 0.000 1.021 72 K HN 0.057 nan 8.250 nan 0.000 0.463 73 R N 0.716 121.192 120.500 -0.039 0.000 2.092 73 R HA -0.085 4.256 4.340 0.001 0.000 0.231 73 R C 0.687 176.963 176.300 -0.040 0.000 1.119 73 R CA 0.943 57.023 56.100 -0.032 0.000 0.970 73 R CB -0.049 30.233 30.300 -0.029 0.000 0.864 73 R HN 0.467 nan 8.270 nan 0.000 0.440 74 N N 0.216 118.878 118.700 -0.063 0.000 2.410 74 N HA 0.070 4.811 4.740 0.001 0.000 0.287 74 N C -0.609 174.835 175.510 -0.111 0.000 1.044 74 N CA -0.276 52.735 53.050 -0.066 0.000 0.881 74 N CB 1.212 39.667 38.487 -0.054 0.000 1.405 74 N HN -0.105 nan 8.380 nan 0.000 0.490 75 N N 2.490 121.139 118.700 -0.085 0.000 2.520 75 N HA -0.023 4.718 4.740 0.001 0.000 0.185 75 N C 0.924 176.354 175.510 -0.134 0.000 1.068 75 N CA 0.777 53.762 53.050 -0.109 0.000 0.911 75 N CB 0.129 38.593 38.487 -0.038 0.000 0.961 75 N HN 0.616 nan 8.380 nan 0.000 0.446 76 M N -0.458 119.093 119.600 -0.083 0.000 2.495 76 M HA 0.155 4.636 4.480 0.001 0.000 0.237 76 M C 0.096 176.379 176.300 -0.027 0.000 1.131 76 M CA -0.154 55.158 55.300 0.021 0.000 1.032 76 M CB -0.767 31.860 32.600 0.045 0.000 1.513 76 M HN -0.136 nan 8.290 nan 0.000 0.488 77 D N 0.041 120.264 120.400 -0.295 0.000 2.177 77 D HA 0.325 4.966 4.640 0.001 0.000 0.247 77 D C -0.893 174.961 176.300 -0.743 0.000 1.063 77 D CA -0.284 53.554 54.000 -0.270 0.000 0.867 77 D CB 0.877 41.567 40.800 -0.183 0.000 1.168 77 D HN 0.064 nan 8.370 nan 0.000 0.445 78 F N 1.121 120.964 119.950 -0.179 0.000 2.733 78 F HA 0.231 4.758 4.527 0.000 0.000 0.380 78 F C 0.591 176.478 175.800 0.145 0.000 1.324 78 F CA -0.544 57.202 58.000 -0.423 0.000 1.178 78 F CB 0.476 39.197 39.000 -0.465 0.000 1.093 78 F HN 0.072 nan 8.300 nan 0.000 0.512 79 S N 2.110 117.948 115.700 0.231 0.000 2.585 79 S HA 0.601 5.072 4.470 0.001 0.000 0.273 79 S C 0.008 174.673 174.600 0.108 0.000 1.339 79 S CA -0.297 58.049 58.200 0.243 0.000 1.028 79 S CB 0.768 64.022 63.200 0.091 0.000 0.906 79 S HN 0.371 nan 8.310 nan 0.000 0.528 80 I N -0.572 119.861 120.570 -0.228 0.000 2.892 80 I HA 0.719 4.890 4.170 0.001 0.000 0.306 80 I C -0.511 175.356 176.117 -0.417 0.000 1.078 80 I CA -1.282 59.728 61.300 -0.483 0.000 1.032 80 I CB 1.963 39.424 38.000 -0.899 0.000 1.229 80 I HN 0.442 nan 8.210 nan 0.000 0.435 81 R N 3.850 124.132 120.500 -0.364 0.000 2.514 81 R HA 0.730 5.071 4.340 0.001 0.000 0.301 81 R C -1.640 174.499 176.300 -0.268 0.000 0.962 81 R CA -0.630 55.309 56.100 -0.269 0.000 0.882 81 R CB 1.594 31.786 30.300 -0.180 0.000 1.143 81 R HN 0.781 nan 8.270 nan 0.000 0.452 82 I N 2.973 123.394 120.570 -0.248 0.000 2.362 82 I HA 0.278 4.449 4.170 0.001 0.000 0.289 82 I C -0.291 175.748 176.117 -0.130 0.000 0.994 82 I CA -0.434 60.748 61.300 -0.197 0.000 1.158 82 I CB 2.046 39.900 38.000 -0.243 0.000 1.315 82 I HN 0.563 nan 8.210 nan 0.000 0.451 83 S N 4.234 119.880 115.700 -0.090 0.000 2.704 83 S HA 0.384 4.855 4.470 0.001 0.000 0.305 83 S C 0.259 174.835 174.600 -0.040 0.000 1.107 83 S CA -0.682 57.481 58.200 -0.062 0.000 0.993 83 S CB 1.150 64.318 63.200 -0.054 0.000 1.110 83 S HN 0.746 nan 8.310 nan 0.000 0.534 84 N N 0.491 119.173 118.700 -0.030 0.000 2.714 84 N HA -0.136 4.605 4.740 0.001 0.000 0.252 84 N C 0.004 175.508 175.510 -0.011 0.000 1.014 84 N CA 0.730 53.770 53.050 -0.017 0.000 0.735 84 N CB -1.665 36.814 38.487 -0.013 0.000 0.924 84 N HN 0.622 nan 8.380 nan 0.000 0.540 85 V N -1.332 118.573 119.914 -0.014 0.000 2.872 85 V HA 0.532 4.653 4.120 0.001 0.000 0.307 85 V C 1.176 177.276 176.094 0.010 0.000 1.072 85 V CA 0.330 62.629 62.300 -0.003 0.000 1.148 85 V CB 1.436 33.255 31.823 -0.007 0.000 0.954 85 V HN 0.431 nan 8.190 nan 0.000 0.490 86 T N 0.825 115.391 114.554 0.021 0.000 2.926 86 T HA 0.641 4.992 4.350 0.001 0.000 0.289 86 T C -1.972 172.749 174.700 0.035 0.000 1.054 86 T CA -1.794 60.320 62.100 0.024 0.000 1.015 86 T CB 1.748 70.629 68.868 0.022 0.000 1.167 86 T HN 0.444 nan 8.240 nan 0.000 0.526 87 P HA -0.130 nan 4.420 nan 0.000 0.218 87 P C 1.343 178.669 177.300 0.044 0.000 1.146 87 P CA 1.226 64.350 63.100 0.040 0.000 0.813 87 P CB -0.058 31.662 31.700 0.033 0.000 0.778 88 E N -0.327 119.898 120.200 0.042 0.000 2.338 88 E HA -0.178 4.173 4.350 0.001 0.000 0.197 88 E C 0.721 177.362 176.600 0.067 0.000 1.007 88 E CA 0.890 57.316 56.400 0.044 0.000 0.849 88 E CB -0.693 29.029 29.700 0.037 0.000 0.774 88 E HN 0.227 nan 8.360 nan 0.000 0.506 89 D N 1.382 121.835 120.400 0.088 0.000 2.363 89 D HA 0.070 4.711 4.640 0.001 0.000 0.220 89 D C 0.451 176.874 176.300 0.204 0.000 0.994 89 D CA 0.613 54.708 54.000 0.159 0.000 0.890 89 D CB 0.165 41.034 40.800 0.116 0.000 0.906 89 D HN 0.282 nan 8.370 nan 0.000 0.530 90 A N 0.380 123.271 122.820 0.117 0.000 2.462 90 A HA 0.540 4.861 4.320 0.001 0.000 0.243 90 A C 0.989 178.612 177.584 0.066 0.000 1.076 90 A CA 0.729 52.819 52.037 0.089 0.000 0.773 90 A CB 0.478 19.500 19.000 0.036 0.000 1.010 90 A HN 0.277 nan 8.150 nan 0.000 0.493 91 G N 0.048 108.878 108.800 0.050 0.000 2.350 91 G HA2 0.413 4.374 3.960 0.001 0.000 0.282 91 G HA3 0.413 4.374 3.960 0.001 0.000 0.282 91 G C -0.706 174.195 174.900 0.001 0.000 1.314 91 G CA -0.175 44.906 45.100 -0.032 0.000 0.915 91 G HN 1.096 nan 8.290 nan 0.000 0.499 92 T N 0.889 115.391 114.554 -0.086 0.000 2.758 92 T HA 0.616 4.967 4.350 0.001 0.000 0.285 92 T C -1.236 173.314 174.700 -0.251 0.000 0.981 92 T CA -0.007 62.026 62.100 -0.111 0.000 0.965 92 T CB 1.001 69.810 68.868 -0.098 0.000 0.927 92 T HN 0.406 nan 8.240 nan 0.000 0.448 93 Y N 2.057 122.231 120.300 -0.210 0.000 2.341 93 Y HA 0.521 5.072 4.550 0.001 0.000 0.337 93 Y C -0.442 175.386 175.900 -0.119 0.000 1.014 93 Y CA -1.110 57.014 58.100 0.040 0.000 1.111 93 Y CB 1.047 39.638 38.460 0.217 0.000 1.194 93 Y HN 0.586 nan 8.280 nan 0.000 0.462 94 Y N 1.379 121.933 120.300 0.423 0.000 2.409 94 Y HA 0.450 5.001 4.550 0.001 0.000 0.343 94 Y C -0.280 175.550 175.900 -0.117 0.000 0.973 94 Y CA -1.104 57.085 58.100 0.147 0.000 1.064 94 Y CB 1.577 40.100 38.460 0.105 0.000 1.207 94 Y HN 0.601 nan 8.280 nan 0.000 0.452 95 c N 4.727 123.038 118.600 -0.482 0.000 2.285 95 c HA 0.848 5.419 4.570 0.001 0.000 0.335 95 c C -0.651 173.223 174.090 -0.359 0.000 1.267 95 c CA -0.386 55.377 56.329 -0.945 0.000 1.762 95 c CB -1.255 40.493 42.510 -1.269 0.000 2.365 95 c HN 0.628 nan 8.230 nan 0.000 0.527 96 V N 6.515 126.308 119.914 -0.201 0.000 2.577 96 V HA 0.432 4.553 4.120 0.001 0.000 0.303 96 V C -0.347 175.646 176.094 -0.169 0.000 1.042 96 V CA -0.652 61.566 62.300 -0.136 0.000 0.872 96 V CB 1.688 33.530 31.823 0.032 0.000 0.998 96 V HN 0.824 nan 8.190 nan 0.000 0.423 97 K N 3.842 124.053 120.400 -0.315 0.000 2.172 97 K HA 0.664 4.985 4.320 0.001 0.000 0.276 97 K C -1.430 174.924 176.600 -0.409 0.000 1.013 97 K CA 0.016 56.148 56.287 -0.257 0.000 0.913 97 K CB 0.670 33.016 32.500 -0.256 0.000 1.055 97 K HN 0.367 nan 8.250 nan 0.000 0.461 98 F N 1.330 121.235 119.950 -0.075 0.000 2.561 98 F HA 0.368 4.897 4.527 0.003 0.000 0.321 98 F C 0.079 175.841 175.800 -0.063 0.000 1.065 98 F CA -0.655 57.319 58.000 -0.043 0.000 0.934 98 F CB 2.043 41.042 39.000 -0.002 0.000 1.215 98 F HN 0.439 nan 8.300 nan 0.000 0.471 99 Q N 2.296 122.173 119.800 0.127 0.000 2.290 99 Q HA 0.251 4.592 4.340 0.001 0.000 0.259 99 Q C 0.473 176.518 176.000 0.075 0.000 0.941 99 Q CA -0.561 55.264 55.803 0.037 0.000 0.912 99 Q CB 1.758 30.494 28.738 -0.003 0.000 1.244 99 Q HN 0.662 nan 8.270 nan 0.000 0.441 100 K N 3.628 124.043 120.400 0.024 0.000 1.984 100 K HA 0.059 4.380 4.320 0.001 0.000 0.209 100 K C 0.568 177.261 176.600 0.156 0.000 1.046 100 K CA 1.849 58.195 56.287 0.098 0.000 0.934 100 K CB -0.645 31.932 32.500 0.128 0.000 0.717 100 K HN 0.954 nan 8.250 nan 0.000 0.438 101 G N -1.018 107.896 108.800 0.189 0.000 2.693 101 G HA2 -0.219 3.742 3.960 0.001 0.000 0.226 101 G HA3 -0.219 3.742 3.960 0.001 0.000 0.226 101 G C -1.728 173.329 174.900 0.262 0.000 1.354 101 G CA -0.211 45.026 45.100 0.227 0.000 0.873 101 G HN 0.236 nan 8.290 nan 0.000 0.562 102 P HA 0.177 nan 4.420 nan 0.000 0.217 102 P C 0.947 178.279 177.300 0.053 0.000 1.151 102 P CA 1.954 65.102 63.100 0.081 0.000 0.828 102 P CB 0.165 31.897 31.700 0.052 0.000 0.788 103 S N -1.584 114.154 115.700 0.063 0.000 2.607 103 S HA 0.290 4.760 4.470 0.001 0.000 0.273 103 S C -1.097 173.537 174.600 0.057 0.000 1.148 103 S CA -0.850 57.378 58.200 0.047 0.000 0.833 103 S CB 0.973 64.192 63.200 0.032 0.000 1.130 103 S HN -0.234 nan 8.310 nan 0.000 0.470 104 E N 2.096 122.325 120.200 0.048 0.000 2.373 104 E HA 0.402 4.753 4.350 0.001 0.000 0.263 104 E C -1.948 174.673 176.600 0.035 0.000 1.073 104 E CA -1.232 55.194 56.400 0.043 0.000 0.894 104 E CB 0.220 29.941 29.700 0.035 0.000 1.008 104 E HN 0.534 nan 8.360 nan 0.000 0.420 105 P HA 0.241 nan 4.420 nan 0.000 0.280 105 P C -0.739 176.594 177.300 0.054 0.000 1.272 105 P CA -0.623 62.496 63.100 0.032 0.000 0.819 105 P CB 0.568 32.282 31.700 0.023 0.000 1.122 106 D N 0.136 120.564 120.400 0.046 0.000 2.488 106 D HA 0.097 4.738 4.640 0.001 0.000 0.238 106 D C -0.031 176.402 176.300 0.221 0.000 1.138 106 D CA 0.707 54.772 54.000 0.108 0.000 0.873 106 D CB -0.034 40.770 40.800 0.007 0.000 1.183 106 D HN 0.193 nan 8.370 nan 0.000 0.458 107 T N 1.860 116.551 114.554 0.229 0.000 2.767 107 T HA 0.142 4.492 4.350 0.001 0.000 0.288 107 T C 0.428 175.231 174.700 0.171 0.000 0.963 107 T CA -0.585 61.616 62.100 0.169 0.000 1.019 107 T CB 0.959 69.873 68.868 0.077 0.000 0.923 107 T HN 0.247 nan 8.240 nan 0.000 0.468 108 E N 3.458 123.682 120.200 0.041 0.000 2.324 108 E HA 0.078 4.429 4.350 0.001 0.000 0.271 108 E C 0.393 176.823 176.600 -0.282 0.000 1.028 108 E CA -0.391 55.772 56.400 -0.395 0.000 0.890 108 E CB 0.309 29.766 29.700 -0.404 0.000 1.004 108 E HN 0.411 nan 8.360 nan 0.000 0.431 109 I N 2.726 123.094 120.570 -0.337 0.000 2.685 109 I HA 0.062 4.233 4.170 0.001 0.000 0.251 109 I C 0.552 176.539 176.117 -0.217 0.000 1.102 109 I CA 0.947 62.120 61.300 -0.212 0.000 1.442 109 I CB -0.336 37.561 38.000 -0.172 0.000 1.194 109 I HN 0.630 nan 8.210 nan 0.000 0.448 110 Q N -0.165 119.470 119.800 -0.274 0.000 2.403 110 Q HA 0.257 4.598 4.340 0.001 0.000 0.267 110 Q C -1.215 174.640 176.000 -0.241 0.000 0.991 110 Q CA -0.127 55.548 55.803 -0.215 0.000 0.906 110 Q CB 2.419 31.060 28.738 -0.162 0.000 1.422 110 Q HN 0.100 nan 8.270 nan 0.000 0.400 111 S N 1.580 117.166 115.700 -0.189 0.000 2.541 111 S HA 0.744 5.215 4.470 0.001 0.000 0.283 111 S C 0.256 174.811 174.600 -0.075 0.000 1.196 111 S CA 0.184 58.302 58.200 -0.137 0.000 1.062 111 S CB 0.924 64.048 63.200 -0.127 0.000 1.009 111 S HN 0.731 nan 8.310 nan 0.000 0.502 112 G N 1.978 110.743 108.800 -0.058 0.000 2.716 112 G HA2 0.368 4.329 3.960 0.001 0.000 0.251 112 G HA3 0.368 4.329 3.960 0.001 0.000 0.251 112 G C 1.007 175.960 174.900 0.087 0.000 1.224 112 G CA -0.154 44.934 45.100 -0.020 0.000 0.891 112 G HN 0.988 nan 8.290 nan 0.000 0.561 113 G N -1.447 107.392 108.800 0.066 0.000 2.920 113 G HA2 0.498 4.459 3.960 0.001 0.000 0.208 113 G HA3 0.498 4.459 3.960 0.001 0.000 0.208 113 G C 0.943 175.910 174.900 0.113 0.000 1.159 113 G CA 0.892 46.055 45.100 0.105 0.000 0.784 113 G HN 1.968 nan 8.290 nan 0.000 0.535 114 G N -1.578 107.228 108.800 0.010 0.000 2.719 114 G HA2 0.162 4.123 3.960 0.001 0.000 0.686 114 G HA3 0.162 4.123 3.960 0.001 0.000 0.686 114 G C -0.604 174.231 174.900 -0.109 0.000 1.201 114 G CA -0.387 44.536 45.100 -0.294 0.000 0.768 114 G HN 0.626 nan 8.290 nan 0.000 0.629 115 T N 1.285 115.789 114.554 -0.083 0.000 2.879 115 T HA 0.549 4.900 4.350 0.001 0.000 0.290 115 T C -0.292 174.426 174.700 0.030 0.000 0.993 115 T CA -0.459 61.657 62.100 0.027 0.000 0.975 115 T CB 1.930 70.860 68.868 0.104 0.000 0.981 115 T HN 0.783 nan 8.240 nan 0.000 0.439 116 E N 2.251 122.456 120.200 0.008 0.000 2.259 116 E HA 0.440 4.791 4.350 0.001 0.000 0.281 116 E C -0.908 175.672 176.600 -0.034 0.000 1.027 116 E CA -0.404 55.966 56.400 -0.050 0.000 0.838 116 E CB 0.702 30.307 29.700 -0.159 0.000 1.066 116 E HN 0.331 nan 8.360 nan 0.000 0.401 117 V N 6.148 126.054 119.914 -0.014 0.000 2.370 117 V HA 0.252 4.373 4.120 0.001 0.000 0.279 117 V C -0.767 175.290 176.094 -0.062 0.000 1.029 117 V CA -0.573 61.730 62.300 0.004 0.000 0.870 117 V CB 0.264 32.099 31.823 0.019 0.000 0.984 117 V HN 0.609 nan 8.190 nan 0.000 0.451 118 Y N 3.173 123.492 120.300 0.033 0.000 2.323 118 Y HA 0.531 5.082 4.550 0.002 0.000 0.331 118 Y C 0.234 176.145 175.900 0.019 0.000 1.092 118 Y CA -0.733 57.384 58.100 0.029 0.000 1.150 118 Y CB 1.727 40.198 38.460 0.019 0.000 1.200 118 Y HN 0.348 nan 8.280 nan 0.000 0.472 119 V N 6.286 126.301 119.914 0.169 0.000 2.311 119 V HA 0.514 4.635 4.120 0.001 0.000 0.275 119 V C -0.185 175.966 176.094 0.094 0.000 1.022 119 V CA -0.518 61.842 62.300 0.100 0.000 0.830 119 V CB 0.228 32.092 31.823 0.069 0.000 1.012 119 V HN 0.683 nan 8.190 nan 0.000 0.452 120 L N 0.000 121.265 121.223 0.070 0.000 2.949 120 L HA 0.000 4.341 4.340 0.001 0.000 0.249 120 L CA 0.000 54.868 54.840 0.046 0.000 0.813 120 L CB 0.000 42.084 42.059 0.041 0.000 0.961 120 L HN 0.000 nan 8.230 nan 0.000 0.502