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 3dhx_1_B DATA FIRST_RESID 2 DATA SEQUENCE LDIPEDYQER LQAEPFTDCV PMLRLEFTGQ SVDAPLLSET ARRFNVNNNI DATA SEQUENCE ISAQMDYAGG VKFGIMLTEM HGTQQDTQAA IAWLQEHHVK VEVLGYVLE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.877 176.870 0.012 0.000 1.165 2 L CA 0.000 54.848 54.840 0.014 0.000 0.813 2 L CB 0.000 42.073 42.059 0.023 0.000 0.961 3 D N 1.811 122.221 120.400 0.017 0.000 3.068 3 D HA -0.162 4.474 4.640 -0.007 0.000 0.218 3 D C -0.187 176.123 176.300 0.016 0.000 1.145 3 D CA 1.284 55.294 54.000 0.016 0.000 0.896 3 D CB -0.991 39.815 40.800 0.010 0.000 1.105 3 D HN 0.570 nan 8.370 nan 0.000 0.423 4 I N -4.735 115.851 120.570 0.026 0.000 3.133 4 I HA 0.794 4.960 4.170 -0.007 0.000 0.311 4 I C -2.109 174.051 176.117 0.071 0.000 1.072 4 I CA -2.578 58.740 61.300 0.031 0.000 1.015 4 I CB 1.284 39.293 38.000 0.015 0.000 1.233 4 I HN -0.313 nan 8.210 nan 0.000 0.473 5 P HA 0.044 nan 4.420 nan 0.000 0.267 5 P C -0.081 177.301 177.300 0.137 0.000 1.200 5 P CA 0.065 63.249 63.100 0.139 0.000 0.772 5 P CB 0.548 32.386 31.700 0.230 0.000 0.855 6 E N 2.262 122.512 120.200 0.083 0.000 2.160 6 E HA -0.280 4.066 4.350 -0.007 0.000 0.195 6 E C 1.100 177.726 176.600 0.043 0.000 0.991 6 E CA 1.871 58.305 56.400 0.056 0.000 0.810 6 E CB -0.892 28.829 29.700 0.034 0.000 0.742 6 E HN 0.491 nan 8.360 nan 0.000 0.466 7 D N -0.064 120.349 120.400 0.022 0.000 2.144 7 D HA -0.223 4.413 4.640 -0.007 0.000 0.200 7 D C 1.633 177.860 176.300 -0.122 0.000 0.978 7 D CA 0.983 54.942 54.000 -0.069 0.000 0.833 7 D CB -0.698 40.023 40.800 -0.132 0.000 0.961 7 D HN 0.338 nan 8.370 nan 0.000 0.470 8 Y N 1.433 121.748 120.300 0.024 0.000 2.163 8 Y HA -0.112 4.434 4.550 -0.008 0.000 0.288 8 Y C 2.915 178.827 175.900 0.021 0.000 1.136 8 Y CA 1.394 59.509 58.100 0.024 0.000 1.147 8 Y CB -0.496 37.975 38.460 0.018 0.000 0.987 8 Y HN -0.022 nan 8.280 nan 0.000 0.509 9 Q N -0.225 119.669 119.800 0.156 0.000 2.077 9 Q HA -0.310 4.026 4.340 -0.007 0.000 0.206 9 Q C 2.131 178.168 176.000 0.061 0.000 0.989 9 Q CA 2.030 57.887 55.803 0.091 0.000 0.853 9 Q CB -0.251 28.527 28.738 0.066 0.000 0.907 9 Q HN 0.437 nan 8.270 nan 0.000 0.418 10 E N 0.813 121.036 120.200 0.040 0.000 2.058 10 E HA -0.182 4.164 4.350 -0.007 0.000 0.194 10 E C 1.715 178.329 176.600 0.022 0.000 0.997 10 E CA 1.414 57.825 56.400 0.018 0.000 0.801 10 E CB 0.128 29.825 29.700 -0.004 0.000 0.746 10 E HN 0.221 nan 8.360 nan 0.000 0.450 11 R N -0.660 119.854 120.500 0.024 0.000 2.210 11 R HA 0.134 4.470 4.340 -0.007 0.000 0.203 11 R C 0.096 176.456 176.300 0.099 0.000 1.010 11 R CA -0.237 55.886 56.100 0.038 0.000 1.008 11 R CB -0.098 30.203 30.300 0.001 0.000 0.923 11 R HN 0.104 nan 8.270 nan 0.000 0.469 12 L N 2.446 123.737 121.223 0.113 0.000 2.513 12 L HA -0.044 4.292 4.340 -0.007 0.000 0.272 12 L C -0.305 176.647 176.870 0.136 0.000 1.187 12 L CA 1.006 55.925 54.840 0.130 0.000 0.895 12 L CB 0.478 42.596 42.059 0.098 0.000 1.147 12 L HN 0.068 nan 8.230 nan 0.000 0.483 13 Q N 3.702 123.628 119.800 0.211 0.000 2.309 13 Q HA 0.452 4.788 4.340 -0.007 0.000 0.264 13 Q C 0.429 176.587 176.000 0.264 0.000 1.008 13 Q CA -0.021 55.926 55.803 0.240 0.000 0.853 13 Q CB 1.801 30.764 28.738 0.375 0.000 1.314 13 Q HN 0.753 nan 8.270 nan 0.000 0.448 14 A N 2.252 125.194 122.820 0.203 0.000 2.021 14 A HA -0.011 4.305 4.320 -0.007 0.000 0.216 14 A C 0.390 178.151 177.584 0.294 0.000 1.163 14 A CA 0.735 52.889 52.037 0.195 0.000 0.676 14 A CB 0.217 19.285 19.000 0.113 0.000 0.818 14 A HN 0.662 nan 8.150 nan 0.000 0.453 15 E N 1.461 121.821 120.200 0.266 0.000 2.197 15 E HA 0.332 4.678 4.350 -0.007 0.000 0.281 15 E C -2.676 174.007 176.600 0.137 0.000 0.995 15 E CA -2.485 54.026 56.400 0.186 0.000 0.808 15 E CB 0.942 30.716 29.700 0.122 0.000 1.093 15 E HN 0.208 nan 8.360 nan 0.000 0.394 16 P HA 0.042 nan 4.420 nan 0.000 0.276 16 P C -1.079 176.077 177.300 -0.239 0.000 1.243 16 P CA 0.064 62.729 63.100 -0.724 0.000 0.768 16 P CB 0.078 31.286 31.700 -0.820 0.000 0.856 17 F N -0.807 119.002 119.950 -0.236 0.000 2.618 17 F HA 0.619 5.142 4.527 -0.007 0.000 0.332 17 F C 0.060 175.800 175.800 -0.099 0.000 1.061 17 F CA -1.349 56.580 58.000 -0.117 0.000 0.974 17 F CB 0.037 39.003 39.000 -0.057 0.000 1.310 17 F HN -0.005 nan 8.300 nan 0.000 0.491 18 T N 1.622 116.273 114.554 0.163 0.000 2.908 18 T HA 0.086 4.432 4.350 -0.007 0.000 0.301 18 T C -0.262 174.466 174.700 0.046 0.000 1.019 18 T CA 0.837 62.968 62.100 0.051 0.000 1.152 18 T CB -0.171 68.737 68.868 0.066 0.000 0.966 18 T HN 0.746 nan 8.240 nan 0.000 0.540 19 D N -0.514 119.854 120.400 -0.053 0.000 3.059 19 D HA -0.174 4.462 4.640 -0.007 0.000 0.220 19 D C 0.919 177.132 176.300 -0.145 0.000 1.169 19 D CA 0.847 54.818 54.000 -0.049 0.000 0.902 19 D CB -2.100 38.726 40.800 0.043 0.000 1.116 19 D HN 0.876 nan 8.370 nan 0.000 0.417 20 C N -1.550 117.451 119.300 -0.500 0.000 2.758 20 C HA 0.505 4.961 4.460 -0.007 0.000 0.371 20 C C 0.951 175.735 174.990 -0.343 0.000 1.342 20 C CA -0.825 57.694 59.018 -0.832 0.000 2.257 20 C CB 0.756 27.436 27.740 -1.766 0.000 2.621 20 C HN 0.138 nan 8.230 nan 0.000 0.730 21 V N 3.168 122.955 119.914 -0.212 0.000 2.444 21 V HA 0.433 4.549 4.120 -0.007 0.000 0.294 21 V C -2.168 173.903 176.094 -0.038 0.000 1.022 21 V CA -1.241 60.954 62.300 -0.176 0.000 0.850 21 V CB 1.546 33.194 31.823 -0.291 0.000 0.992 21 V HN 0.822 nan 8.190 nan 0.000 0.426 22 P HA 0.152 nan 4.420 nan 0.000 0.268 22 P C -0.530 176.680 177.300 -0.150 0.000 1.204 22 P CA -0.035 63.011 63.100 -0.091 0.000 0.768 22 P CB 0.517 32.198 31.700 -0.031 0.000 0.842 23 M N 4.848 124.328 119.600 -0.201 0.000 2.088 23 M HA 0.328 4.804 4.480 -0.007 0.000 0.346 23 M C -1.415 174.777 176.300 -0.180 0.000 1.111 23 M CA -0.582 54.619 55.300 -0.165 0.000 1.017 23 M CB 0.258 32.775 32.600 -0.140 0.000 1.568 23 M HN 0.191 nan 8.290 nan 0.000 0.445 24 L N 4.444 125.584 121.223 -0.139 0.000 2.331 24 L HA 0.616 4.952 4.340 -0.007 0.000 0.275 24 L C -0.118 176.693 176.870 -0.097 0.000 1.022 24 L CA -0.810 53.963 54.840 -0.112 0.000 0.812 24 L CB 1.771 43.785 42.059 -0.075 0.000 1.257 24 L HN 0.715 nan 8.230 nan 0.000 0.435 25 R N 3.000 123.451 120.500 -0.082 0.000 2.343 25 R HA 0.594 4.930 4.340 -0.007 0.000 0.320 25 R C -1.508 174.763 176.300 -0.048 0.000 0.956 25 R CA -0.572 55.496 56.100 -0.054 0.000 0.836 25 R CB 0.901 31.172 30.300 -0.048 0.000 1.151 25 R HN 0.589 nan 8.270 nan 0.000 0.450 26 L N 3.512 124.721 121.223 -0.024 0.000 2.295 26 L HA 0.459 4.795 4.340 -0.007 0.000 0.285 26 L C -0.086 176.750 176.870 -0.056 0.000 1.035 26 L CA -0.502 54.289 54.840 -0.082 0.000 0.806 26 L CB 1.733 43.745 42.059 -0.078 0.000 1.214 26 L HN 0.624 nan 8.230 nan 0.000 0.426 27 E N 2.934 123.044 120.200 -0.150 0.000 2.185 27 E HA 0.405 4.751 4.350 -0.007 0.000 0.261 27 E C -1.549 174.965 176.600 -0.142 0.000 0.879 27 E CA -0.647 55.730 56.400 -0.038 0.000 0.756 27 E CB 1.201 30.904 29.700 0.005 0.000 1.152 27 E HN 0.320 nan 8.360 nan 0.000 0.416 28 F N 2.131 122.106 119.950 0.043 0.000 2.404 28 F HA 0.230 4.752 4.527 -0.008 0.000 0.345 28 F C 1.079 176.914 175.800 0.059 0.000 1.110 28 F CA -0.220 57.792 58.000 0.019 0.000 1.130 28 F CB 1.858 40.850 39.000 -0.014 0.000 1.129 28 F HN 0.388 nan 8.300 nan 0.000 0.500 29 T N -0.814 113.835 114.554 0.158 0.000 3.533 29 T HA 0.493 4.839 4.350 -0.007 0.000 0.275 29 T C 0.532 175.275 174.700 0.072 0.000 1.000 29 T CA -0.116 62.118 62.100 0.223 0.000 1.015 29 T CB 0.162 69.130 68.868 0.167 0.000 1.153 29 T HN 1.074 nan 8.240 nan 0.000 0.504 30 G N 0.945 109.537 108.800 -0.345 0.000 2.148 30 G HA2 -0.170 3.786 3.960 -0.007 0.000 0.157 30 G HA3 -0.170 3.786 3.960 -0.007 0.000 0.157 30 G C -0.228 174.541 174.900 -0.218 0.000 1.012 30 G CA -0.818 44.014 45.100 -0.447 0.000 0.677 30 G HN 0.631 nan 8.290 nan 0.000 0.506 31 Q N 0.961 120.700 119.800 -0.101 0.000 2.364 31 Q HA 0.537 4.873 4.340 -0.007 0.000 0.267 31 Q C 0.874 176.846 176.000 -0.047 0.000 0.999 31 Q CA 0.666 56.472 55.803 0.004 0.000 0.886 31 Q CB 1.166 30.015 28.738 0.185 0.000 1.243 31 Q HN 0.354 nan 8.270 nan 0.000 0.415 32 S N 1.194 116.884 115.700 -0.017 0.000 2.576 32 S HA 0.051 4.517 4.470 -0.007 0.000 0.276 32 S C 1.088 175.700 174.600 0.020 0.000 1.339 32 S CA -0.637 57.555 58.200 -0.013 0.000 1.039 32 S CB 0.523 63.728 63.200 0.008 0.000 0.902 32 S HN 0.521 nan 8.310 nan 0.000 0.516 33 V N 3.791 123.728 119.914 0.038 0.000 2.688 33 V HA -0.121 3.995 4.120 -0.007 0.000 0.256 33 V C 1.588 177.708 176.094 0.042 0.000 1.084 33 V CA 1.952 64.284 62.300 0.053 0.000 1.103 33 V CB -0.639 31.251 31.823 0.112 0.000 0.688 33 V HN 0.783 nan 8.190 nan 0.000 0.480 34 D N 0.436 120.862 120.400 0.044 0.000 2.348 34 D HA 0.080 4.716 4.640 -0.007 0.000 0.216 34 D C 0.939 177.267 176.300 0.047 0.000 0.970 34 D CA 0.839 54.863 54.000 0.040 0.000 0.889 34 D CB -0.038 40.783 40.800 0.036 0.000 0.912 34 D HN 0.489 nan 8.370 nan 0.000 0.524 35 A N 2.109 124.963 122.820 0.058 0.000 2.260 35 A HA 0.406 4.722 4.320 -0.007 0.000 0.312 35 A C -2.125 175.517 177.584 0.096 0.000 1.321 35 A CA -1.210 50.873 52.037 0.076 0.000 0.928 35 A CB 0.624 19.671 19.000 0.079 0.000 1.158 35 A HN -0.139 nan 8.150 nan 0.000 0.542 36 P HA 0.216 nan 4.420 nan 0.000 0.219 36 P C 0.575 177.963 177.300 0.146 0.000 1.832 36 P CA -0.219 62.939 63.100 0.097 0.000 1.014 36 P CB 0.223 31.961 31.700 0.063 0.000 1.939 37 L N 0.503 121.846 121.223 0.201 0.000 1.994 37 L HA -0.170 4.166 4.340 -0.007 0.000 0.208 37 L C 2.522 179.552 176.870 0.266 0.000 1.071 37 L CA 1.608 56.632 54.840 0.307 0.000 0.745 37 L CB -0.800 41.437 42.059 0.297 0.000 0.892 37 L HN 0.122 nan 8.230 nan 0.000 0.431 38 L N -1.334 120.010 121.223 0.202 0.000 2.109 38 L HA -0.123 4.213 4.340 -0.007 0.000 0.207 38 L C 2.701 179.619 176.870 0.081 0.000 1.086 38 L CA 0.794 55.723 54.840 0.149 0.000 0.760 38 L CB -0.454 41.691 42.059 0.144 0.000 0.910 38 L HN 0.187 nan 8.230 nan 0.000 0.437 39 S N -0.335 115.403 115.700 0.063 0.000 2.368 39 S HA -0.212 4.254 4.470 -0.007 0.000 0.225 39 S C 1.869 176.455 174.600 -0.022 0.000 1.030 39 S CA 1.418 59.630 58.200 0.020 0.000 0.999 39 S CB -0.177 63.034 63.200 0.018 0.000 0.844 39 S HN 0.341 nan 8.310 nan 0.000 0.459 40 E N 1.389 121.573 120.200 -0.026 0.000 2.077 40 E HA -0.133 4.213 4.350 -0.007 0.000 0.193 40 E C 2.294 178.727 176.600 -0.279 0.000 0.989 40 E CA 1.943 58.262 56.400 -0.135 0.000 0.800 40 E CB -0.722 28.936 29.700 -0.070 0.000 0.746 40 E HN 0.659 nan 8.360 nan 0.000 0.452 41 T N -1.736 112.694 114.554 -0.207 0.000 2.788 41 T HA -0.068 4.278 4.350 -0.007 0.000 0.268 41 T C 2.011 176.702 174.700 -0.016 0.000 1.044 41 T CA 1.569 63.620 62.100 -0.082 0.000 1.139 41 T CB -0.609 68.309 68.868 0.084 0.000 0.867 41 T HN 0.186 nan 8.240 nan 0.000 0.454 42 A N 1.947 124.753 122.820 -0.024 0.000 1.908 42 A HA -0.085 4.231 4.320 -0.007 0.000 0.218 42 A C 2.627 180.173 177.584 -0.062 0.000 1.181 42 A CA 1.605 53.633 52.037 -0.015 0.000 0.627 42 A CB -0.636 18.361 19.000 -0.005 0.000 0.818 42 A HN 0.547 nan 8.150 nan 0.000 0.445 43 R N -1.561 118.868 120.500 -0.119 0.000 2.062 43 R HA 0.017 4.353 4.340 -0.007 0.000 0.226 43 R C 2.581 178.730 176.300 -0.252 0.000 1.125 43 R CA 1.146 57.156 56.100 -0.150 0.000 0.966 43 R CB -0.267 29.949 30.300 -0.140 0.000 0.861 43 R HN 0.544 nan 8.270 nan 0.000 0.433 44 R N -0.142 120.098 120.500 -0.433 0.000 2.081 44 R HA -0.114 4.222 4.340 -0.007 0.000 0.235 44 R C 0.803 176.594 176.300 -0.847 0.000 1.131 44 R CA 1.615 57.238 56.100 -0.794 0.000 0.960 44 R CB 0.056 29.590 30.300 -1.278 0.000 0.856 44 R HN 0.129 nan 8.270 nan 0.000 0.436 45 F N -0.311 119.523 119.950 -0.194 0.000 2.682 45 F HA 0.266 4.789 4.527 -0.006 0.000 0.308 45 F C 0.289 176.039 175.800 -0.084 0.000 1.093 45 F CA -0.557 57.361 58.000 -0.137 0.000 1.244 45 F CB 0.032 38.939 39.000 -0.155 0.000 1.052 45 F HN 0.022 nan 8.300 nan 0.000 0.573 46 N N 1.344 120.051 118.700 0.011 0.000 2.725 46 N HA -0.182 4.554 4.740 -0.007 0.000 0.251 46 N C -0.672 174.869 175.510 0.051 0.000 1.031 46 N CA 0.799 53.858 53.050 0.014 0.000 0.720 46 N CB -1.000 37.490 38.487 0.004 0.000 0.930 46 N HN 0.216 nan 8.380 nan 0.000 0.543 47 V N -2.383 117.573 119.914 0.070 0.000 2.994 47 V HA 0.754 4.870 4.120 -0.007 0.000 0.318 47 V C 0.259 176.394 176.094 0.069 0.000 1.085 47 V CA -1.177 61.170 62.300 0.077 0.000 0.998 47 V CB 2.148 34.020 31.823 0.082 0.000 1.063 47 V HN 0.197 nan 8.190 nan 0.000 0.447 48 N N 2.508 121.264 118.700 0.093 0.000 2.408 48 N HA 0.431 5.167 4.740 -0.007 0.000 0.280 48 N C -1.121 174.461 175.510 0.120 0.000 1.002 48 N CA -0.371 52.730 53.050 0.085 0.000 0.907 48 N CB 1.189 39.709 38.487 0.054 0.000 1.161 48 N HN 0.742 nan 8.380 nan 0.000 0.488 49 N N 1.773 120.527 118.700 0.090 0.000 2.527 49 N HA 0.172 4.908 4.740 -0.007 0.000 0.236 49 N C -0.802 174.761 175.510 0.088 0.000 0.999 49 N CA -0.155 52.952 53.050 0.094 0.000 0.935 49 N CB 0.811 39.347 38.487 0.083 0.000 1.132 49 N HN 0.363 nan 8.380 nan 0.000 0.511 50 N N 2.949 121.719 118.700 0.116 0.000 2.420 50 N HA 0.261 4.997 4.740 -0.007 0.000 0.249 50 N C 0.067 175.622 175.510 0.074 0.000 1.033 50 N CA -0.299 52.808 53.050 0.094 0.000 0.944 50 N CB 1.667 40.234 38.487 0.134 0.000 1.113 50 N HN 0.322 nan 8.380 nan 0.000 0.502 51 I N 3.021 123.624 120.570 0.054 0.000 2.556 51 I HA -0.009 4.157 4.170 -0.007 0.000 0.284 51 I C 1.559 177.698 176.117 0.036 0.000 1.114 51 I CA 0.045 61.369 61.300 0.040 0.000 1.418 51 I CB 0.813 38.835 38.000 0.036 0.000 1.394 51 I HN 0.513 nan 8.210 nan 0.000 0.552 52 I N 3.935 124.509 120.570 0.007 0.000 2.512 52 I HA -0.026 4.140 4.170 -0.007 0.000 0.247 52 I C 0.777 176.902 176.117 0.014 0.000 1.094 52 I CA 0.696 61.997 61.300 0.000 0.000 1.427 52 I CB 0.032 37.950 38.000 -0.136 0.000 1.149 52 I HN 0.741 nan 8.210 nan 0.000 0.438 53 S N -0.306 115.393 115.700 -0.000 0.000 2.615 53 S HA 0.849 5.315 4.470 -0.007 0.000 0.269 53 S C -1.023 173.588 174.600 0.018 0.000 1.161 53 S CA -0.525 57.683 58.200 0.013 0.000 0.817 53 S CB 2.317 65.524 63.200 0.012 0.000 1.131 53 S HN 0.284 nan 8.310 nan 0.000 0.467 54 A N 0.777 123.611 122.820 0.022 0.000 2.555 54 A HA 0.720 5.036 4.320 -0.007 0.000 0.297 54 A C -1.921 175.678 177.584 0.026 0.000 1.060 54 A CA -0.663 51.392 52.037 0.029 0.000 0.710 54 A CB 1.657 20.669 19.000 0.020 0.000 1.282 54 A HN 0.583 nan 8.150 nan 0.000 0.399 55 Q N 1.978 121.801 119.800 0.038 0.000 2.771 55 Q HA 0.446 4.782 4.340 -0.007 0.000 0.247 55 Q C -1.226 174.802 176.000 0.047 0.000 0.986 55 Q CA 0.245 56.070 55.803 0.037 0.000 0.713 55 Q CB 1.172 29.934 28.738 0.040 0.000 1.241 55 Q HN 0.788 nan 8.270 nan 0.000 0.488 56 M N 1.541 121.154 119.600 0.022 0.000 2.243 56 M HA 0.423 4.899 4.480 -0.007 0.000 0.324 56 M C -0.683 175.638 176.300 0.036 0.000 1.031 56 M CA -0.554 54.750 55.300 0.006 0.000 0.949 56 M CB 1.809 34.345 32.600 -0.108 0.000 1.615 56 M HN 0.099 nan 8.290 nan 0.000 0.430 57 D N 1.589 122.044 120.400 0.092 0.000 2.252 57 D HA 0.278 4.914 4.640 -0.007 0.000 0.245 57 D C -1.543 174.860 176.300 0.172 0.000 1.009 57 D CA -0.193 53.891 54.000 0.140 0.000 0.870 57 D CB 1.990 42.890 40.800 0.167 0.000 1.251 57 D HN 0.461 nan 8.370 nan 0.000 0.460 58 Y N 0.927 121.254 120.300 0.046 0.000 2.328 58 Y HA 0.513 5.059 4.550 -0.007 0.000 0.337 58 Y C -1.125 174.832 175.900 0.096 0.000 1.008 58 Y CA -0.647 57.468 58.100 0.025 0.000 1.129 58 Y CB 1.008 39.464 38.460 -0.008 0.000 1.185 58 Y HN 0.413 nan 8.280 nan 0.000 0.476 59 A N 3.757 126.337 122.820 -0.400 0.000 2.465 59 A HA 0.533 4.849 4.320 -0.007 0.000 0.292 59 A C 0.358 177.769 177.584 -0.289 0.000 1.041 59 A CA -0.352 51.562 52.037 -0.204 0.000 0.718 59 A CB 0.528 19.614 19.000 0.144 0.000 1.266 59 A HN 1.830 nan 8.150 nan 0.000 0.403 60 G N 0.875 109.512 108.800 -0.271 0.000 2.225 60 G HA2 0.170 4.126 3.960 -0.007 0.000 0.267 60 G HA3 0.170 4.126 3.960 -0.007 0.000 0.267 60 G C 1.744 176.496 174.900 -0.246 0.000 1.024 60 G CA 1.485 46.480 45.100 -0.174 0.000 0.784 60 G HN 2.944 nan 8.290 nan 0.000 0.507 61 G N -3.247 105.250 108.800 -0.505 0.000 2.184 61 G HA2 0.078 4.034 3.960 -0.007 0.000 0.264 61 G HA3 0.078 4.034 3.960 -0.007 0.000 0.264 61 G C 1.031 175.770 174.900 -0.267 0.000 0.975 61 G CA 1.657 46.602 45.100 -0.259 0.000 0.642 61 G HN 2.402 nan 8.290 nan 0.000 0.536 62 V N -4.231 115.401 119.914 -0.469 0.000 3.156 62 V HA 0.955 5.071 4.120 -0.007 0.000 0.311 62 V C -0.415 175.377 176.094 -0.504 0.000 1.208 62 V CA -1.340 60.737 62.300 -0.372 0.000 1.063 62 V CB 1.817 33.417 31.823 -0.371 0.000 1.098 62 V HN 0.299 nan 8.190 nan 0.000 0.452 63 K N 0.635 120.715 120.400 -0.534 0.000 2.316 63 K HA 0.774 5.090 4.320 -0.007 0.000 0.251 63 K C -2.013 174.257 176.600 -0.549 0.000 0.934 63 K CA -0.198 55.844 56.287 -0.407 0.000 0.802 63 K CB 2.207 34.550 32.500 -0.262 0.000 1.171 63 K HN 0.576 nan 8.250 nan 0.000 0.426 64 F N 0.339 120.316 119.950 0.044 0.000 2.561 64 F HA 0.635 5.158 4.527 -0.006 0.000 0.313 64 F C 0.542 176.391 175.800 0.082 0.000 1.126 64 F CA -0.342 57.707 58.000 0.082 0.000 0.918 64 F CB 2.556 41.578 39.000 0.036 0.000 1.199 64 F HN 0.810 nan 8.300 nan 0.000 0.444 65 G N 1.754 110.743 108.800 0.315 0.000 2.339 65 G HA2 0.375 4.331 3.960 -0.007 0.000 0.275 65 G HA3 0.375 4.331 3.960 -0.007 0.000 0.275 65 G C -2.284 172.769 174.900 0.255 0.000 1.323 65 G CA -0.911 44.321 45.100 0.220 0.000 0.927 65 G HN 0.419 nan 8.290 nan 0.000 0.486 66 I N 0.467 121.150 120.570 0.188 0.000 2.689 66 I HA 0.814 4.980 4.170 -0.007 0.000 0.299 66 I C 0.131 176.345 176.117 0.161 0.000 1.059 66 I CA -0.686 60.718 61.300 0.172 0.000 1.055 66 I CB 2.143 40.199 38.000 0.093 0.000 1.243 66 I HN 0.807 nan 8.210 nan 0.000 0.425 67 M N 5.807 125.509 119.600 0.169 0.000 2.457 67 M HA 0.623 5.099 4.480 -0.007 0.000 0.300 67 M C -2.071 174.260 176.300 0.051 0.000 1.141 67 M CA -0.585 54.787 55.300 0.120 0.000 0.901 67 M CB 1.885 34.606 32.600 0.203 0.000 1.687 67 M HN 0.410 nan 8.290 nan 0.000 0.449 68 L N 3.760 124.984 121.223 0.002 0.000 2.295 68 L HA 0.702 5.038 4.340 -0.007 0.000 0.285 68 L C -0.101 176.726 176.870 -0.072 0.000 1.035 68 L CA -0.537 54.264 54.840 -0.065 0.000 0.806 68 L CB 1.741 43.725 42.059 -0.125 0.000 1.214 68 L HN 0.844 nan 8.230 nan 0.000 0.426 69 T N -1.001 113.502 114.554 -0.085 0.000 2.883 69 T HA 0.533 4.879 4.350 -0.007 0.000 0.296 69 T C -0.659 173.996 174.700 -0.074 0.000 1.117 69 T CA -1.015 61.058 62.100 -0.045 0.000 1.006 69 T CB 2.094 70.969 68.868 0.012 0.000 1.191 69 T HN 0.511 nan 8.240 nan 0.000 0.508 70 E N 0.885 121.086 120.200 0.000 0.000 2.214 70 E HA 0.497 4.843 4.350 -0.007 0.000 0.274 70 E C -0.849 175.772 176.600 0.034 0.000 0.977 70 E CA -0.824 55.577 56.400 0.002 0.000 0.827 70 E CB 2.006 31.767 29.700 0.103 0.000 1.130 70 E HN 0.575 nan 8.360 nan 0.000 0.394 71 M N 2.584 122.149 119.600 -0.060 0.000 2.181 71 M HA 0.282 4.758 4.480 -0.007 0.000 0.323 71 M C -1.593 174.646 176.300 -0.102 0.000 1.004 71 M CA -0.576 54.723 55.300 -0.003 0.000 0.941 71 M CB 0.807 33.400 32.600 -0.012 0.000 1.579 71 M HN 0.608 nan 8.290 nan 0.000 0.427 72 H N 2.492 121.575 119.070 0.022 0.000 2.457 72 H HA 0.880 5.433 4.556 -0.005 0.000 0.335 72 H C 0.038 175.376 175.328 0.016 0.000 1.115 72 H CA 0.082 56.142 56.048 0.021 0.000 1.219 72 H CB 1.892 31.670 29.762 0.026 0.000 1.471 72 H HN 0.907 nan 8.280 nan 0.000 0.491 73 G N 0.334 109.195 108.800 0.101 0.000 2.313 73 G HA2 0.275 4.231 3.960 -0.007 0.000 0.296 73 G HA3 0.275 4.231 3.960 -0.007 0.000 0.296 73 G C -0.484 174.434 174.900 0.029 0.000 1.356 73 G CA -0.543 44.597 45.100 0.065 0.000 0.833 73 G HN 0.714 nan 8.290 nan 0.000 0.552 74 T N -1.332 113.235 114.554 0.023 0.000 2.855 74 T HA 0.217 4.563 4.350 -0.007 0.000 0.314 74 T C 1.374 176.066 174.700 -0.012 0.000 1.077 74 T CA 0.854 62.957 62.100 0.005 0.000 1.095 74 T CB 1.465 70.338 68.868 0.009 0.000 0.987 74 T HN 0.681 nan 8.240 nan 0.000 0.546 75 Q N 0.404 120.186 119.800 -0.030 0.000 2.077 75 Q HA -0.235 4.101 4.340 -0.007 0.000 0.206 75 Q C 2.121 178.100 176.000 -0.035 0.000 0.989 75 Q CA 2.242 58.016 55.803 -0.048 0.000 0.853 75 Q CB -0.481 28.219 28.738 -0.063 0.000 0.907 75 Q HN 0.872 nan 8.270 nan 0.000 0.418 76 Q N 0.595 120.384 119.800 -0.019 0.000 2.119 76 Q HA -0.111 4.225 4.340 -0.007 0.000 0.201 76 Q C 1.380 177.377 176.000 -0.006 0.000 0.972 76 Q CA 1.844 57.641 55.803 -0.010 0.000 0.847 76 Q CB -0.254 28.487 28.738 0.005 0.000 0.903 76 Q HN 0.366 nan 8.270 nan 0.000 0.433 77 D N -1.137 119.269 120.400 0.011 0.000 2.123 77 D HA -0.103 4.533 4.640 -0.007 0.000 0.200 77 D C 1.776 178.055 176.300 -0.036 0.000 0.976 77 D CA 2.009 56.031 54.000 0.037 0.000 0.831 77 D CB -0.363 40.478 40.800 0.068 0.000 0.974 77 D HN 0.537 nan 8.370 nan 0.000 0.469 78 T N -1.466 113.066 114.554 -0.038 0.000 2.896 78 T HA -0.141 4.205 4.350 -0.007 0.000 0.263 78 T C 1.883 176.527 174.700 -0.093 0.000 1.050 78 T CA 1.176 63.241 62.100 -0.059 0.000 1.140 78 T CB -0.214 68.634 68.868 -0.033 0.000 0.877 78 T HN 0.139 nan 8.240 nan 0.000 0.457 79 Q N 1.382 121.136 119.800 -0.077 0.000 2.050 79 Q HA -0.061 4.275 4.340 -0.007 0.000 0.202 79 Q C 2.509 178.427 176.000 -0.137 0.000 0.980 79 Q CA 1.689 57.445 55.803 -0.078 0.000 0.840 79 Q CB -0.609 28.099 28.738 -0.050 0.000 0.898 79 Q HN 0.660 nan 8.270 nan 0.000 0.424 80 A N 0.606 123.309 122.820 -0.196 0.000 1.930 80 A HA -0.021 4.295 4.320 -0.007 0.000 0.217 80 A C 2.264 179.370 177.584 -0.796 0.000 1.175 80 A CA 1.483 53.308 52.037 -0.354 0.000 0.627 80 A CB -0.856 18.001 19.000 -0.237 0.000 0.815 80 A HN 0.576 nan 8.150 nan 0.000 0.443 81 A N 0.021 122.327 122.820 -0.857 0.000 1.898 81 A HA -0.037 4.279 4.320 -0.007 0.000 0.216 81 A C 2.107 179.543 177.584 -0.247 0.000 1.181 81 A CA 1.419 52.987 52.037 -0.782 0.000 0.620 81 A CB -0.569 18.237 19.000 -0.324 0.000 0.819 81 A HN 0.474 nan 8.150 nan 0.000 0.442 82 I N -0.184 120.289 120.570 -0.162 0.000 2.179 82 I HA -0.293 3.874 4.170 -0.007 0.000 0.242 82 I C 2.976 179.066 176.117 -0.046 0.000 1.088 82 I CA 1.121 62.379 61.300 -0.069 0.000 1.357 82 I CB -0.333 37.632 38.000 -0.059 0.000 1.051 82 I HN 0.361 nan 8.210 nan 0.000 0.409 83 A N -0.171 122.608 122.820 -0.068 0.000 1.933 83 A HA -0.275 4.041 4.320 -0.007 0.000 0.218 83 A C 2.109 179.713 177.584 0.034 0.000 1.175 83 A CA 1.507 53.525 52.037 -0.033 0.000 0.628 83 A CB -1.144 17.835 19.000 -0.034 0.000 0.814 83 A HN 0.673 nan 8.150 nan 0.000 0.444 84 W N 0.487 121.695 121.300 -0.153 0.000 2.381 84 W HA -0.076 4.583 4.660 -0.002 0.000 0.301 84 W C 1.747 178.318 176.519 0.087 0.000 1.205 84 W CA 1.633 58.983 57.345 0.009 0.000 1.285 84 W CB -0.198 29.264 29.460 0.003 0.000 1.133 84 W HN 0.253 nan 8.180 nan 0.000 0.521 85 L N 0.367 121.762 121.223 0.286 0.000 2.012 85 L HA -0.314 4.022 4.340 -0.007 0.000 0.210 85 L C 2.781 179.605 176.870 -0.076 0.000 1.073 85 L CA 1.643 56.543 54.840 0.100 0.000 0.748 85 L CB -1.166 40.949 42.059 0.093 0.000 0.891 85 L HN 0.065 nan 8.230 nan 0.000 0.431 86 Q N -0.306 119.443 119.800 -0.085 0.000 2.096 86 Q HA -0.292 4.044 4.340 -0.007 0.000 0.204 86 Q C 2.145 177.974 176.000 -0.286 0.000 0.982 86 Q CA 1.914 57.626 55.803 -0.153 0.000 0.850 86 Q CB -0.239 28.430 28.738 -0.116 0.000 0.901 86 Q HN 0.562 nan 8.270 nan 0.000 0.422 87 E N 0.415 120.443 120.200 -0.287 0.000 2.118 87 E HA -0.200 4.146 4.350 -0.007 0.000 0.195 87 E C 1.076 177.215 176.600 -0.769 0.000 0.992 87 E CA 0.856 56.978 56.400 -0.464 0.000 0.804 87 E CB 0.041 29.532 29.700 -0.348 0.000 0.741 87 E HN 0.478 nan 8.360 nan 0.000 0.458 88 H N -0.388 118.331 119.070 -0.585 0.000 2.555 88 H HA 0.047 4.599 4.556 -0.006 0.000 0.283 88 H C -0.144 175.038 175.328 -0.244 0.000 1.037 88 H CA 0.730 56.492 56.048 -0.477 0.000 1.169 88 H CB 0.032 29.402 29.762 -0.654 0.000 1.375 88 H HN 0.360 nan 8.280 nan 0.000 0.582 89 H N -1.827 117.160 119.070 -0.139 0.000 2.992 89 H HA -0.131 4.421 4.556 -0.007 0.000 0.266 89 H C 0.028 175.287 175.328 -0.115 0.000 1.200 89 H CA 0.471 56.453 56.048 -0.110 0.000 1.135 89 H CB -2.038 27.669 29.762 -0.093 0.000 1.282 89 H HN 0.088 nan 8.280 nan 0.000 0.351 90 V N 1.836 121.698 119.914 -0.086 0.000 2.488 90 V HA 0.057 4.173 4.120 -0.007 0.000 0.277 90 V C 1.061 177.058 176.094 -0.162 0.000 1.046 90 V CA -0.140 62.044 62.300 -0.193 0.000 0.986 90 V CB 1.362 33.029 31.823 -0.259 0.000 0.989 90 V HN 0.148 nan 8.190 nan 0.000 0.475 91 K N 3.957 124.260 120.400 -0.162 0.000 2.383 91 K HA 0.431 4.748 4.320 -0.007 0.000 0.286 91 K C -0.750 175.771 176.600 -0.131 0.000 1.051 91 K CA -0.118 56.103 56.287 -0.110 0.000 0.974 91 K CB 0.956 33.412 32.500 -0.073 0.000 0.968 91 K HN 0.462 nan 8.250 nan 0.000 0.475 92 V N 2.949 122.804 119.914 -0.099 0.000 2.604 92 V HA 0.279 4.396 4.120 -0.007 0.000 0.305 92 V C -0.573 175.478 176.094 -0.072 0.000 1.043 92 V CA -0.793 61.452 62.300 -0.091 0.000 0.888 92 V CB 1.810 33.586 31.823 -0.079 0.000 0.995 92 V HN 0.746 nan 8.190 nan 0.000 0.429 93 E N 2.568 122.725 120.200 -0.071 0.000 2.224 93 E HA 0.548 4.894 4.350 -0.007 0.000 0.265 93 E C -1.429 175.115 176.600 -0.094 0.000 0.878 93 E CA -0.578 55.781 56.400 -0.070 0.000 0.759 93 E CB 2.161 31.825 29.700 -0.060 0.000 1.164 93 E HN 0.488 nan 8.360 nan 0.000 0.414 94 V N 6.937 126.787 119.914 -0.107 0.000 2.387 94 V HA 0.040 4.156 4.120 -0.007 0.000 0.260 94 V C 1.274 177.244 176.094 -0.206 0.000 1.054 94 V CA 0.158 62.349 62.300 -0.182 0.000 0.967 94 V CB 0.471 32.179 31.823 -0.192 0.000 1.036 94 V HN 0.817 nan 8.190 nan 0.000 0.481 95 L N 4.193 125.290 121.223 -0.210 0.000 2.313 95 L HA 0.372 4.708 4.340 -0.007 0.000 0.214 95 L C 1.219 177.965 176.870 -0.206 0.000 1.119 95 L CA 0.992 55.734 54.840 -0.164 0.000 0.809 95 L CB -0.410 41.578 42.059 -0.117 0.000 0.933 95 L HN 0.873 nan 8.230 nan 0.000 0.449 96 G N -1.721 106.836 108.800 -0.406 0.000 2.352 96 G HA2 0.171 4.127 3.960 -0.007 0.000 0.283 96 G HA3 0.171 4.127 3.960 -0.007 0.000 0.283 96 G C -2.043 172.452 174.900 -0.674 0.000 1.308 96 G CA -0.837 43.999 45.100 -0.440 0.000 0.892 96 G HN -0.142 nan 8.290 nan 0.000 0.504 97 Y N -0.901 119.433 120.300 0.056 0.000 2.512 97 Y HA 0.715 5.261 4.550 -0.008 0.000 0.348 97 Y C 0.539 176.523 175.900 0.141 0.000 0.990 97 Y CA -0.677 57.424 58.100 0.001 0.000 1.033 97 Y CB 2.489 40.853 38.460 -0.160 0.000 1.259 97 Y HN 0.846 nan 8.280 nan 0.000 0.461 98 V N -0.168 119.889 119.914 0.238 0.000 3.141 98 V HA 0.599 4.715 4.120 -0.007 0.000 0.312 98 V C -1.099 175.201 176.094 0.343 0.000 1.157 98 V CA -1.255 61.230 62.300 0.308 0.000 1.041 98 V CB 1.956 33.918 31.823 0.232 0.000 1.071 98 V HN 0.539 nan 8.190 nan 0.000 0.441 99 L N 2.161 123.605 121.223 0.368 0.000 2.380 99 L HA 0.751 5.087 4.340 -0.007 0.000 0.273 99 L C 0.070 177.058 176.870 0.195 0.000 1.138 99 L CA 0.853 55.879 54.840 0.310 0.000 0.832 99 L CB 0.762 42.955 42.059 0.223 0.000 1.124 99 L HN 1.185 nan 8.230 nan 0.000 0.454 100 E N 0.000 120.308 120.200 0.180 0.000 2.725 100 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 100 E CA 0.000 56.502 56.400 0.171 0.000 0.976 100 E CB 0.000 29.788 29.700 0.146 0.000 0.812 100 E HN 0.000 nan 8.360 nan 0.000 0.440