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 2uxe_1_E DATA FIRST_RESID 2 DATA SEQUENCE RTLLIRYILW RNDNDQTYYN DDFKKLXLLD ELVDDGDVST LIKNXRXTLS DATA SEQUENCE DGPLLDRLNQ PVNNIEDAKR XIAISAKVAR DIGERSEIRW EESFTILFRX DATA SEQUENCE IETYFDDLXI DLYG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.026 176.300 -0.456 0.000 0.893 2 R CA 0.000 55.590 56.100 -0.851 0.000 0.921 2 R CB 0.000 29.962 30.300 -0.563 0.000 0.687 3 T N 2.343 116.720 114.554 -0.295 0.000 2.708 3 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 3 T C 1.644 176.271 174.700 -0.121 0.000 1.037 3 T CA 1.697 63.694 62.100 -0.171 0.000 1.146 3 T CB -0.243 68.549 68.868 -0.128 0.000 0.865 3 T HN 0.146 nan 8.240 nan 0.000 0.435 4 L N 1.059 122.204 121.223 -0.129 0.000 2.012 4 L HA -0.038 4.302 4.340 -0.000 0.000 0.210 4 L C 2.190 179.081 176.870 0.036 0.000 1.073 4 L CA 1.712 56.536 54.840 -0.025 0.000 0.748 4 L CB -0.795 41.222 42.059 -0.070 0.000 0.891 4 L HN 0.272 nan 8.230 nan 0.000 0.431 5 L N -1.013 120.201 121.223 -0.014 0.000 2.042 5 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 5 L C 2.537 179.442 176.870 0.059 0.000 1.076 5 L CA 1.693 56.611 54.840 0.129 0.000 0.749 5 L CB -0.459 41.747 42.059 0.245 0.000 0.893 5 L HN 0.314 nan 8.230 nan 0.000 0.432 6 I N -0.635 119.862 120.570 -0.121 0.000 2.179 6 I HA -0.317 3.852 4.170 -0.000 0.000 0.242 6 I C 2.744 178.751 176.117 -0.183 0.000 1.088 6 I CA 1.338 62.365 61.300 -0.456 0.000 1.357 6 I CB -0.252 37.446 38.000 -0.504 0.000 1.051 6 I HN 0.169 nan 8.210 nan 0.000 0.409 7 R N -0.531 119.935 120.500 -0.056 0.000 2.081 7 R HA -0.223 4.117 4.340 -0.000 0.000 0.235 7 R C 2.372 178.649 176.300 -0.039 0.000 1.131 7 R CA 1.733 57.862 56.100 0.048 0.000 0.960 7 R CB -0.569 29.854 30.300 0.205 0.000 0.856 7 R HN 0.325 nan 8.270 nan 0.000 0.436 8 Y N 1.667 121.738 120.300 -0.381 0.000 2.049 8 Y HA -0.244 4.306 4.550 -0.000 0.000 0.277 8 Y C 1.945 177.644 175.900 -0.335 0.000 1.143 8 Y CA 1.387 58.984 58.100 -0.838 0.000 1.115 8 Y CB -0.422 37.698 38.460 -0.568 0.000 0.975 8 Y HN -0.106 nan 8.280 nan 0.000 0.487 9 I N 0.329 120.659 120.570 -0.401 0.000 2.151 9 I HA -0.348 3.822 4.170 -0.000 0.000 0.243 9 I C 2.618 178.433 176.117 -0.503 0.000 1.080 9 I CA 1.640 62.659 61.300 -0.468 0.000 1.339 9 I CB -1.470 36.470 38.000 -0.100 0.000 1.039 9 I HN 0.365 nan 8.210 nan 0.000 0.409 10 L N -0.879 120.137 121.223 -0.344 0.000 2.042 10 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 10 L C 2.612 179.319 176.870 -0.271 0.000 1.076 10 L CA 1.648 56.247 54.840 -0.402 0.000 0.749 10 L CB -0.676 41.244 42.059 -0.231 0.000 0.893 10 L HN 0.388 nan 8.230 nan 0.000 0.432 11 W N 1.281 122.426 121.300 -0.258 0.000 2.358 11 W HA -0.219 4.440 4.660 -0.000 0.000 0.303 11 W C 2.559 179.002 176.519 -0.127 0.000 1.208 11 W CA 1.165 58.463 57.345 -0.078 0.000 1.274 11 W CB -0.182 29.335 29.460 0.095 0.000 1.138 11 W HN -0.108 nan 8.180 nan 0.000 0.515 12 R N 0.809 120.954 120.500 -0.592 0.000 2.293 12 R HA -0.155 4.185 4.340 -0.000 0.000 0.219 12 R C 2.047 177.995 176.300 -0.586 0.000 1.091 12 R CA 1.654 57.279 56.100 -0.791 0.000 1.004 12 R CB -0.938 28.948 30.300 -0.691 0.000 0.865 12 R HN 0.443 nan 8.270 nan 0.000 0.469 13 N N -0.526 117.879 118.700 -0.491 0.000 2.454 13 N HA -0.080 4.660 4.740 -0.000 0.000 0.177 13 N C 0.217 175.586 175.510 -0.234 0.000 1.049 13 N CA 1.193 54.046 53.050 -0.329 0.000 0.887 13 N CB 0.362 38.634 38.487 -0.357 0.000 1.095 13 N HN 0.268 nan 8.380 nan 0.000 0.446 14 D N -1.140 119.110 120.400 -0.249 0.000 2.474 14 D HA 0.040 4.680 4.640 -0.000 0.000 0.213 14 D C 0.246 176.458 176.300 -0.147 0.000 1.120 14 D CA -0.096 53.825 54.000 -0.131 0.000 0.836 14 D CB -0.786 39.993 40.800 -0.035 0.000 1.019 14 D HN 0.104 nan 8.370 nan 0.000 0.507 15 N N 0.657 119.136 118.700 -0.368 0.000 2.713 15 N HA -0.199 4.541 4.740 -0.000 0.000 0.251 15 N C -0.843 174.742 175.510 0.125 0.000 1.117 15 N CA 0.999 53.823 53.050 -0.377 0.000 0.770 15 N CB -0.935 37.410 38.487 -0.237 0.000 1.137 15 N HN 0.307 nan 8.380 nan 0.000 0.566 16 D N 0.473 121.027 120.400 0.257 0.000 2.451 16 D HA -0.047 4.593 4.640 -0.000 0.000 0.254 16 D C 1.208 177.830 176.300 0.537 0.000 1.204 16 D CA 0.256 54.483 54.000 0.379 0.000 0.896 16 D CB 0.927 42.013 40.800 0.476 0.000 1.136 16 D HN 0.273 nan 8.370 nan 0.000 0.499 17 Q N 2.540 122.549 119.800 0.348 0.000 2.096 17 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 17 Q C 1.992 178.096 176.000 0.173 0.000 0.982 17 Q CA 2.388 58.360 55.803 0.282 0.000 0.850 17 Q CB -0.643 28.175 28.738 0.133 0.000 0.901 17 Q HN 0.690 nan 8.270 nan 0.000 0.422 18 T N -2.139 112.429 114.554 0.023 0.000 2.929 18 T HA -0.175 4.175 4.350 -0.000 0.000 0.271 18 T C 0.800 175.315 174.700 -0.309 0.000 1.085 18 T CA 1.253 63.227 62.100 -0.210 0.000 1.125 18 T CB -0.343 68.283 68.868 -0.403 0.000 0.874 18 T HN 0.378 nan 8.240 nan 0.000 0.494 19 Y N 0.062 120.475 120.300 0.189 0.000 2.607 19 Y HA 0.429 4.979 4.550 -0.000 0.000 0.266 19 Y C 0.349 176.322 175.900 0.122 0.000 1.178 19 Y CA -2.079 56.124 58.100 0.171 0.000 1.226 19 Y CB -0.463 38.146 38.460 0.248 0.000 1.144 19 Y HN 0.346 nan 8.280 nan 0.000 0.528 20 Y N 1.766 122.034 120.300 -0.053 0.000 2.316 20 Y HA 0.455 5.005 4.550 -0.000 0.000 0.324 20 Y C -0.172 175.341 175.900 -0.646 0.000 1.267 20 Y CA -0.836 56.957 58.100 -0.513 0.000 1.311 20 Y CB 0.787 38.972 38.460 -0.458 0.000 1.267 20 Y HN 0.118 nan 8.280 nan 0.000 0.516 21 N N 3.103 120.304 118.700 -2.498 0.000 2.493 21 N HA 0.084 4.824 4.740 -0.000 0.000 0.279 21 N C -0.857 173.459 175.510 -1.990 0.000 1.082 21 N CA -0.379 51.567 53.050 -1.840 0.000 0.963 21 N CB 1.464 39.173 38.487 -1.297 0.000 1.627 21 N HN 0.817 nan 8.380 nan 0.000 0.499 22 D N 0.871 120.671 120.400 -1.000 0.000 2.322 22 D HA -0.145 4.495 4.640 -0.000 0.000 0.210 22 D C 0.655 176.756 176.300 -0.333 0.000 0.983 22 D CA 1.076 54.803 54.000 -0.454 0.000 0.902 22 D CB 0.342 41.050 40.800 -0.153 0.000 0.905 22 D HN 0.506 nan 8.370 nan 0.000 0.483 23 D N -0.373 119.768 120.400 -0.432 0.000 2.218 23 D HA -0.121 4.519 4.640 -0.000 0.000 0.204 23 D C 1.596 177.931 176.300 0.059 0.000 0.976 23 D CA 0.478 54.411 54.000 -0.111 0.000 0.853 23 D CB -0.077 40.603 40.800 -0.199 0.000 0.939 23 D HN 0.237 nan 8.370 nan 0.000 0.481 24 F N 1.438 121.217 119.950 -0.284 0.000 2.202 24 F HA -0.126 4.401 4.527 -0.000 0.000 0.301 24 F C 2.304 178.025 175.800 -0.131 0.000 1.082 24 F CA 0.515 58.350 58.000 -0.275 0.000 1.313 24 F CB -0.911 37.920 39.000 -0.282 0.000 1.024 24 F HN -0.103 nan 8.300 nan 0.000 0.495 25 K N 0.918 121.398 120.400 0.132 0.000 2.015 25 K HA -0.213 4.107 4.320 -0.000 0.000 0.216 25 K C 2.117 178.747 176.600 0.050 0.000 1.052 25 K CA 1.594 57.957 56.287 0.127 0.000 0.937 25 K CB -0.226 32.329 32.500 0.093 0.000 0.719 25 K HN -0.101 nan 8.250 nan 0.000 0.446 26 K N 0.368 120.765 120.400 -0.004 0.000 2.063 26 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 26 K C 1.193 177.702 176.600 -0.153 0.000 1.048 26 K CA 0.847 57.061 56.287 -0.120 0.000 0.928 26 K CB -0.540 31.769 32.500 -0.318 0.000 0.713 26 K HN 0.166 nan 8.250 nan 0.000 0.442 30 L N 0.656 121.899 121.223 0.033 0.000 2.349 30 L HA -0.211 4.129 4.340 -0.000 0.000 0.220 30 L C 1.639 178.547 176.870 0.064 0.000 1.130 30 L CA 1.184 56.049 54.840 0.043 0.000 0.791 30 L CB -0.494 41.596 42.059 0.051 0.000 0.918 30 L HN 0.290 nan 8.230 nan 0.000 0.444 31 D N 0.148 120.600 120.400 0.087 0.000 2.172 31 D HA -0.225 4.415 4.640 -0.000 0.000 0.196 31 D C 2.054 178.387 176.300 0.053 0.000 0.999 31 D CA 1.126 55.175 54.000 0.082 0.000 0.856 31 D CB -0.031 40.825 40.800 0.093 0.000 0.934 31 D HN 0.245 nan 8.370 nan 0.000 0.453 32 E N -0.183 120.043 120.200 0.044 0.000 2.114 32 E HA -0.155 4.195 4.350 -0.000 0.000 0.199 32 E C 1.858 178.473 176.600 0.025 0.000 1.008 32 E CA 0.559 56.978 56.400 0.031 0.000 0.810 32 E CB -0.341 29.375 29.700 0.025 0.000 0.739 32 E HN 0.322 nan 8.360 nan 0.000 0.456 33 L N -0.544 120.694 121.223 0.025 0.000 2.633 33 L HA -0.018 4.322 4.340 -0.000 0.000 0.235 33 L C 0.239 177.121 176.870 0.019 0.000 1.163 33 L CA 0.405 55.257 54.840 0.019 0.000 0.859 33 L CB -0.237 41.831 42.059 0.016 0.000 0.973 33 L HN -0.155 nan 8.230 nan 0.000 0.451 34 V N -0.378 119.550 119.914 0.025 0.000 2.487 34 V HA 0.218 4.338 4.120 -0.000 0.000 0.298 34 V C -0.560 175.545 176.094 0.018 0.000 1.028 34 V CA -1.021 61.292 62.300 0.022 0.000 0.860 34 V CB 1.980 33.820 31.823 0.029 0.000 0.991 34 V HN 0.035 nan 8.190 nan 0.000 0.427 35 D N 2.947 123.355 120.400 0.013 0.000 2.383 35 D HA 0.120 4.760 4.640 -0.000 0.000 0.252 35 D C 0.737 177.043 176.300 0.009 0.000 1.166 35 D CA 0.016 54.022 54.000 0.011 0.000 0.879 35 D CB 1.320 42.124 40.800 0.007 0.000 1.164 35 D HN 0.555 nan 8.370 nan 0.000 0.462 36 D N 2.275 122.680 120.400 0.010 0.000 2.403 36 D HA 0.011 4.651 4.640 -0.000 0.000 0.227 36 D C 1.918 178.220 176.300 0.004 0.000 0.995 36 D CA 0.812 54.816 54.000 0.007 0.000 0.928 36 D CB 0.111 40.915 40.800 0.008 0.000 0.887 36 D HN 0.586 nan 8.370 nan 0.000 0.529 37 G N 0.590 109.392 108.800 0.003 0.000 2.404 37 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.213 37 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.213 37 G C 1.326 176.225 174.900 -0.001 0.000 1.189 37 G CA 0.357 45.457 45.100 0.001 0.000 0.796 37 G HN 0.141 nan 8.290 nan 0.000 0.532 38 D N 0.613 121.013 120.400 0.000 0.000 2.092 38 D HA -0.130 4.510 4.640 -0.000 0.000 0.193 38 D C 2.803 179.102 176.300 -0.003 0.000 0.994 38 D CA 1.201 55.200 54.000 -0.002 0.000 0.828 38 D CB -0.613 40.188 40.800 0.001 0.000 0.963 38 D HN 0.161 nan 8.370 nan 0.000 0.450 39 V N 1.112 121.026 119.914 -0.000 0.000 2.252 39 V HA -0.277 3.843 4.120 -0.000 0.000 0.249 39 V C 2.721 178.812 176.094 -0.005 0.000 1.056 39 V CA 2.106 64.406 62.300 -0.001 0.000 1.022 39 V CB -0.756 31.069 31.823 0.002 0.000 0.641 39 V HN 0.208 nan 8.190 nan 0.000 0.445 40 S N -0.879 114.818 115.700 -0.005 0.000 2.370 40 S HA -0.255 4.215 4.470 -0.000 0.000 0.226 40 S C 2.069 176.663 174.600 -0.010 0.000 1.033 40 S CA 2.450 60.646 58.200 -0.007 0.000 1.011 40 S CB -0.461 62.736 63.200 -0.005 0.000 0.852 40 S HN 0.726 nan 8.310 nan 0.000 0.457 41 T N 2.968 117.517 114.554 -0.009 0.000 2.622 41 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 41 T C 1.683 176.373 174.700 -0.016 0.000 1.047 41 T CA 1.488 63.581 62.100 -0.012 0.000 1.159 41 T CB -0.685 68.177 68.868 -0.010 0.000 0.863 41 T HN 0.248 nan 8.240 nan 0.000 0.422 42 L N 1.531 122.744 121.223 -0.016 0.000 1.978 42 L HA -0.125 4.214 4.340 -0.000 0.000 0.218 42 L C 2.291 179.145 176.870 -0.026 0.000 1.075 42 L CA 1.656 56.483 54.840 -0.021 0.000 0.767 42 L CB -1.152 40.897 42.059 -0.018 0.000 0.890 42 L HN 0.263 nan 8.230 nan 0.000 0.434 43 I N -0.363 120.194 120.570 -0.022 0.000 2.185 43 I HA -0.377 3.793 4.170 -0.000 0.000 0.246 43 I C 2.529 178.630 176.117 -0.026 0.000 1.088 43 I CA 1.733 63.018 61.300 -0.024 0.000 1.347 43 I CB -1.104 36.886 38.000 -0.017 0.000 1.041 43 I HN 0.480 nan 8.210 nan 0.000 0.415 44 K N 0.838 121.224 120.400 -0.022 0.000 2.026 44 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 44 K C 1.041 177.626 176.600 -0.026 0.000 1.048 44 K CA 0.836 57.109 56.287 -0.022 0.000 0.929 44 K CB 0.101 32.591 32.500 -0.017 0.000 0.713 44 K HN 0.333 nan 8.250 nan 0.000 0.439 50 L N 1.908 123.101 121.223 -0.050 0.000 3.713 50 L HA -0.137 4.203 4.340 -0.000 0.000 0.499 50 L C 0.158 176.985 176.870 -0.073 0.000 1.281 50 L CA 0.751 55.557 54.840 -0.057 0.000 0.796 50 L CB -2.065 39.965 42.059 -0.048 0.000 1.535 50 L HN 0.989 nan 8.230 nan 0.000 0.851 51 S N -3.591 112.057 115.700 -0.086 0.000 2.595 51 S HA 0.389 4.859 4.470 -0.000 0.000 0.270 51 S C 0.246 174.764 174.600 -0.137 0.000 1.145 51 S CA -0.329 57.806 58.200 -0.108 0.000 0.825 51 S CB 1.618 64.764 63.200 -0.089 0.000 1.107 51 S HN 0.141 nan 8.310 nan 0.000 0.461 52 D N 1.335 121.631 120.400 -0.172 0.000 2.149 52 D HA 0.091 4.731 4.640 -0.000 0.000 0.198 52 D C 2.048 178.257 176.300 -0.153 0.000 0.990 52 D CA 2.334 56.206 54.000 -0.213 0.000 0.839 52 D CB -0.761 39.907 40.800 -0.221 0.000 0.948 52 D HN 0.824 nan 8.370 nan 0.000 0.460 53 G N 1.405 110.135 108.800 -0.118 0.000 3.676 53 G HA2 -0.350 3.609 3.960 -0.000 0.000 0.271 53 G HA3 -0.350 3.609 3.960 -0.000 0.000 0.271 53 G C -0.739 174.114 174.900 -0.078 0.000 0.946 53 G CA 1.717 46.765 45.100 -0.087 0.000 0.788 53 G HN 0.266 nan 8.290 nan 0.000 1.315 54 P HA -0.137 nan 4.420 nan 0.000 0.217 54 P C 2.160 179.425 177.300 -0.059 0.000 1.158 54 P CA 1.629 64.695 63.100 -0.056 0.000 0.887 54 P CB -0.230 31.438 31.700 -0.053 0.000 0.792 55 L N -1.201 119.975 121.223 -0.078 0.000 2.046 55 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 55 L C 2.193 179.017 176.870 -0.077 0.000 1.077 55 L CA 1.735 56.529 54.840 -0.077 0.000 0.747 55 L CB -1.384 40.610 42.059 -0.108 0.000 0.896 55 L HN -0.120 nan 8.230 nan 0.000 0.432 56 L N -0.370 120.797 121.223 -0.094 0.000 2.079 56 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 56 L C 2.264 179.101 176.870 -0.055 0.000 1.081 56 L CA 1.319 56.109 54.840 -0.083 0.000 0.752 56 L CB -0.884 41.121 42.059 -0.090 0.000 0.896 56 L HN 0.334 nan 8.230 nan 0.000 0.433 57 D N -0.402 119.969 120.400 -0.049 0.000 2.097 57 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 57 D C 2.312 178.597 176.300 -0.026 0.000 0.989 57 D CA 0.889 54.868 54.000 -0.034 0.000 0.827 57 D CB -0.228 40.553 40.800 -0.032 0.000 0.966 57 D HN 0.104 nan 8.370 nan 0.000 0.456 58 R N 0.440 120.925 120.500 -0.026 0.000 2.096 58 R HA -0.039 4.301 4.340 -0.000 0.000 0.235 58 R C 2.363 178.656 176.300 -0.012 0.000 1.127 58 R CA 0.466 56.557 56.100 -0.017 0.000 0.968 58 R CB -0.498 29.793 30.300 -0.015 0.000 0.861 58 R HN 0.275 nan 8.270 nan 0.000 0.440 59 L N 0.506 121.717 121.223 -0.019 0.000 2.376 59 L HA -0.099 4.241 4.340 -0.000 0.000 0.219 59 L C 1.773 178.639 176.870 -0.006 0.000 1.133 59 L CA 0.666 55.498 54.840 -0.012 0.000 0.816 59 L CB -0.308 41.733 42.059 -0.029 0.000 0.933 59 L HN 0.104 nan 8.230 nan 0.000 0.449 60 N N -0.658 118.035 118.700 -0.011 0.000 2.398 60 N HA -0.006 4.734 4.740 -0.000 0.000 0.188 60 N C 0.434 175.945 175.510 0.002 0.000 1.122 60 N CA 0.154 53.202 53.050 -0.004 0.000 0.866 60 N CB 0.304 38.786 38.487 -0.010 0.000 0.970 60 N HN 0.337 nan 8.380 nan 0.000 0.462 61 Q N 0.932 120.733 119.800 0.001 0.000 2.524 61 Q HA 0.208 4.548 4.340 -0.000 0.000 0.246 61 Q C -1.994 174.013 176.000 0.010 0.000 1.063 61 Q CA -1.012 54.793 55.803 0.004 0.000 0.945 61 Q CB -0.799 27.939 28.738 0.001 0.000 1.292 61 Q HN 0.096 nan 8.270 nan 0.000 0.518 62 P HA 0.214 nan 4.420 nan 0.000 0.276 62 P C -0.996 176.315 177.300 0.018 0.000 1.244 62 P CA -0.334 62.779 63.100 0.021 0.000 0.801 62 P CB 0.709 32.422 31.700 0.022 0.000 1.006 63 V N 2.347 122.281 119.914 0.033 0.000 2.462 63 V HA 0.223 4.343 4.120 -0.000 0.000 0.288 63 V C 0.030 176.164 176.094 0.066 0.000 1.020 63 V CA -0.258 62.047 62.300 0.008 0.000 0.857 63 V CB 1.059 32.878 31.823 -0.007 0.000 1.013 63 V HN 0.489 nan 8.190 nan 0.000 0.431 64 N N 3.150 121.877 118.700 0.045 0.000 2.203 64 N HA 0.190 4.930 4.740 -0.000 0.000 0.207 64 N C -0.098 175.509 175.510 0.162 0.000 1.130 64 N CA -0.296 52.825 53.050 0.118 0.000 0.861 64 N CB 0.405 38.934 38.487 0.071 0.000 1.005 64 N HN 0.884 nan 8.380 nan 0.000 0.507 65 N N -1.757 116.953 118.700 0.017 0.000 3.127 65 N HA 0.176 4.916 4.740 -0.000 0.000 0.239 65 N C -0.267 174.998 175.510 -0.407 0.000 1.407 65 N CA -0.814 52.243 53.050 0.011 0.000 0.891 65 N CB 0.730 39.236 38.487 0.033 0.000 1.447 65 N HN -0.188 nan 8.380 nan 0.000 0.507 66 I N -0.478 119.956 120.570 -0.227 0.000 2.423 66 I HA -0.208 3.962 4.170 -0.000 0.000 0.254 66 I C 1.551 177.552 176.117 -0.194 0.000 1.151 66 I CA 1.608 62.731 61.300 -0.294 0.000 1.421 66 I CB 0.070 38.090 38.000 0.032 0.000 1.079 66 I HN 0.703 nan 8.210 nan 0.000 0.431 67 E N 0.999 121.131 120.200 -0.112 0.000 2.072 67 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 67 E C 1.720 178.267 176.600 -0.089 0.000 0.985 67 E CA 1.297 57.655 56.400 -0.069 0.000 0.801 67 E CB -0.140 29.540 29.700 -0.033 0.000 0.750 67 E HN 0.411 nan 8.360 nan 0.000 0.452 68 D N -0.087 120.238 120.400 -0.125 0.000 2.106 68 D HA -0.213 4.426 4.640 -0.000 0.000 0.191 68 D C 1.770 177.998 176.300 -0.120 0.000 0.997 68 D CA 1.793 55.726 54.000 -0.110 0.000 0.834 68 D CB -0.536 40.189 40.800 -0.124 0.000 0.956 68 D HN 0.254 nan 8.370 nan 0.000 0.448 69 A N 1.298 123.979 122.820 -0.232 0.000 1.859 69 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 69 A C 2.069 179.633 177.584 -0.032 0.000 1.198 69 A CA 2.195 54.135 52.037 -0.162 0.000 0.629 69 A CB -0.604 18.214 19.000 -0.303 0.000 0.830 69 A HN 0.219 nan 8.150 nan 0.000 0.446 70 K N -0.530 119.849 120.400 -0.036 0.000 2.113 70 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 70 K C 1.518 178.137 176.600 0.033 0.000 1.047 70 K CA 1.066 57.364 56.287 0.017 0.000 0.928 70 K CB -0.179 32.322 32.500 0.001 0.000 0.716 70 K HN 0.418 nan 8.250 nan 0.000 0.446 74 A N 1.240 124.137 122.820 0.129 0.000 1.858 74 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 74 A C 2.074 179.704 177.584 0.077 0.000 1.190 74 A CA 2.209 54.316 52.037 0.116 0.000 0.617 74 A CB -0.552 18.499 19.000 0.085 0.000 0.827 74 A HN 0.410 nan 8.150 nan 0.000 0.443 75 I N 0.156 120.761 120.570 0.058 0.000 2.361 75 I HA -0.171 3.999 4.170 -0.000 0.000 0.251 75 I C 2.357 178.496 176.117 0.036 0.000 1.133 75 I CA 1.978 63.301 61.300 0.038 0.000 1.413 75 I CB -0.319 37.697 38.000 0.027 0.000 1.073 75 I HN 0.230 nan 8.210 nan 0.000 0.424 76 S N 0.842 116.573 115.700 0.051 0.000 2.355 76 S HA -0.087 4.383 4.470 -0.000 0.000 0.222 76 S C 2.219 176.822 174.600 0.005 0.000 1.031 76 S CA 1.137 59.369 58.200 0.053 0.000 0.993 76 S CB -0.736 62.513 63.200 0.080 0.000 0.859 76 S HN 0.662 nan 8.310 nan 0.000 0.453 77 A N 1.874 124.680 122.820 -0.023 0.000 1.908 77 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 77 A C 2.070 179.588 177.584 -0.111 0.000 1.181 77 A CA 1.533 53.479 52.037 -0.152 0.000 0.627 77 A CB -0.424 18.522 19.000 -0.090 0.000 0.818 77 A HN 0.428 nan 8.150 nan 0.000 0.445 78 K N -0.592 119.791 120.400 -0.028 0.000 2.103 78 K HA -0.004 4.316 4.320 -0.000 0.000 0.204 78 K C 1.901 178.489 176.600 -0.020 0.000 1.052 78 K CA 1.162 57.437 56.287 -0.022 0.000 0.945 78 K CB -0.276 32.228 32.500 0.006 0.000 0.722 78 K HN 0.306 nan 8.250 nan 0.000 0.443 79 V N 1.588 121.504 119.914 0.004 0.000 2.295 79 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 79 V C 2.375 178.502 176.094 0.055 0.000 1.049 79 V CA 2.070 64.386 62.300 0.026 0.000 1.024 79 V CB -0.718 31.131 31.823 0.042 0.000 0.648 79 V HN 0.346 nan 8.190 nan 0.000 0.447 80 A N -0.003 122.852 122.820 0.057 0.000 1.948 80 A HA -0.309 4.011 4.320 -0.000 0.000 0.220 80 A C 2.408 179.950 177.584 -0.070 0.000 1.177 80 A CA 2.397 54.451 52.037 0.028 0.000 0.636 80 A CB -0.586 18.251 19.000 -0.271 0.000 0.815 80 A HN 0.543 nan 8.150 nan 0.000 0.449 81 R N -0.443 119.988 120.500 -0.114 0.000 2.055 81 R HA -0.127 4.213 4.340 -0.000 0.000 0.228 81 R C 1.229 177.486 176.300 -0.073 0.000 1.143 81 R CA 1.738 57.758 56.100 -0.134 0.000 0.945 81 R CB -0.382 29.840 30.300 -0.129 0.000 0.841 81 R HN 0.421 nan 8.270 nan 0.000 0.429 82 D N 0.507 120.883 120.400 -0.041 0.000 2.312 82 D HA -0.113 4.527 4.640 -0.000 0.000 0.211 82 D C 1.730 178.024 176.300 -0.011 0.000 0.964 82 D CA 0.530 54.515 54.000 -0.024 0.000 0.877 82 D CB -0.031 40.758 40.800 -0.018 0.000 0.924 82 D HN 0.255 nan 8.370 nan 0.000 0.515 83 I N 0.333 120.908 120.570 0.008 0.000 2.439 83 I HA 0.057 4.227 4.170 -0.000 0.000 0.251 83 I C 0.865 176.990 176.117 0.014 0.000 1.139 83 I CA 1.021 62.330 61.300 0.015 0.000 1.438 83 I CB -0.026 37.999 38.000 0.042 0.000 1.085 83 I HN 0.083 nan 8.210 nan 0.000 0.427 84 G N 0.209 109.020 108.800 0.019 0.000 2.592 84 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.685 84 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.685 84 G C 0.185 175.107 174.900 0.038 0.000 1.278 84 G CA 0.023 45.131 45.100 0.013 0.000 0.822 84 G HN 0.216 nan 8.290 nan 0.000 0.652 85 E N 0.145 120.356 120.200 0.019 0.000 2.299 85 E HA 0.040 4.390 4.350 -0.000 0.000 0.193 85 E C 2.186 178.816 176.600 0.051 0.000 0.998 85 E CA 0.282 56.702 56.400 0.033 0.000 0.851 85 E CB 0.086 29.788 29.700 0.003 0.000 0.795 85 E HN 0.521 nan 8.360 nan 0.000 0.492 86 R N 0.404 120.924 120.500 0.032 0.000 2.313 86 R HA 0.116 4.456 4.340 -0.000 0.000 0.199 86 R C 0.270 176.582 176.300 0.021 0.000 0.958 86 R CA -0.048 56.067 56.100 0.026 0.000 1.047 86 R CB 0.319 30.626 30.300 0.012 0.000 0.955 86 R HN -0.094 nan 8.270 nan 0.000 0.481 87 S N 1.798 117.514 115.700 0.027 0.000 2.443 87 S HA 0.026 4.496 4.470 -0.000 0.000 0.284 87 S C -0.141 174.442 174.600 -0.029 0.000 1.206 87 S CA -0.025 58.170 58.200 -0.009 0.000 1.074 87 S CB 0.785 63.977 63.200 -0.013 0.000 0.963 87 S HN 0.165 nan 8.310 nan 0.000 0.501 88 E N 2.888 123.052 120.200 -0.059 0.000 1.774 88 E HA 0.145 4.495 4.350 -0.000 0.000 0.265 88 E C -0.491 175.998 176.600 -0.185 0.000 1.207 88 E CA 0.218 56.570 56.400 -0.081 0.000 1.054 88 E CB -0.154 29.509 29.700 -0.061 0.000 1.074 88 E HN 0.528 nan 8.360 nan 0.000 0.433 89 I N 2.362 122.741 120.570 -0.318 0.000 2.354 89 I HA 0.241 4.411 4.170 -0.000 0.000 0.292 89 I C 0.438 176.163 176.117 -0.653 0.000 0.989 89 I CA -0.845 60.084 61.300 -0.618 0.000 1.188 89 I CB 1.411 38.727 38.000 -1.139 0.000 1.342 89 I HN 0.165 nan 8.210 nan 0.000 0.457 90 R N 5.409 125.639 120.500 -0.451 0.000 2.878 90 R HA 0.030 4.370 4.340 -0.000 0.000 0.239 90 R C 0.171 176.264 176.300 -0.344 0.000 1.515 90 R CA 0.112 56.043 56.100 -0.281 0.000 1.210 90 R CB -0.002 30.197 30.300 -0.169 0.000 1.209 90 R HN 0.660 nan 8.270 nan 0.000 0.610 91 W N 1.211 122.407 121.300 -0.173 0.000 2.331 91 W HA -0.225 4.435 4.660 -0.000 0.000 0.291 91 W C 1.554 177.832 176.519 -0.401 0.000 1.214 91 W CA 0.885 57.996 57.345 -0.389 0.000 1.228 91 W CB 0.083 29.368 29.460 -0.291 0.000 1.135 91 W HN 0.525 nan 8.180 nan 0.000 0.537 92 E N 0.466 120.743 120.200 0.129 0.000 2.085 92 E HA -0.233 4.116 4.350 -0.000 0.000 0.194 92 E C 1.610 178.259 176.600 0.081 0.000 0.994 92 E CA 1.901 58.433 56.400 0.221 0.000 0.801 92 E CB -0.660 29.140 29.700 0.167 0.000 0.743 92 E HN 0.403 nan 8.360 nan 0.000 0.453 93 E N 0.697 120.872 120.200 -0.042 0.000 2.031 93 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 93 E C 2.209 178.741 176.600 -0.114 0.000 0.994 93 E CA 1.375 57.734 56.400 -0.069 0.000 0.800 93 E CB -0.165 29.472 29.700 -0.105 0.000 0.752 93 E HN 0.120 nan 8.360 nan 0.000 0.447 94 S N 0.838 116.401 115.700 -0.228 0.000 2.370 94 S HA -0.141 4.329 4.470 -0.000 0.000 0.226 94 S C 1.734 176.189 174.600 -0.241 0.000 1.033 94 S CA 1.091 59.139 58.200 -0.254 0.000 1.011 94 S CB -0.329 62.675 63.200 -0.328 0.000 0.852 94 S HN 0.158 nan 8.310 nan 0.000 0.457 95 F N 2.219 122.093 119.950 -0.126 0.000 2.216 95 F HA -0.064 4.463 4.527 -0.000 0.000 0.300 95 F C 2.741 178.289 175.800 -0.421 0.000 1.085 95 F CA 0.682 58.423 58.000 -0.431 0.000 1.326 95 F CB -1.719 37.129 39.000 -0.252 0.000 1.027 95 F HN 0.132 nan 8.300 nan 0.000 0.497 96 T N 0.777 115.360 114.554 0.047 0.000 2.708 96 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 96 T C 2.225 176.952 174.700 0.044 0.000 1.037 96 T CA 1.623 63.774 62.100 0.085 0.000 1.146 96 T CB -0.459 68.456 68.868 0.077 0.000 0.865 96 T HN 0.153 nan 8.240 nan 0.000 0.435 97 I N 0.591 121.155 120.570 -0.010 0.000 2.163 97 I HA -0.115 4.055 4.170 -0.000 0.000 0.240 97 I C 2.373 178.491 176.117 0.001 0.000 1.081 97 I CA 0.793 62.091 61.300 -0.004 0.000 1.353 97 I CB -0.460 37.523 38.000 -0.028 0.000 1.054 97 I HN 0.156 nan 8.210 nan 0.000 0.407 98 L N 0.773 121.959 121.223 -0.061 0.000 2.021 98 L HA -0.261 4.079 4.340 -0.000 0.000 0.215 98 L C 2.195 179.115 176.870 0.082 0.000 1.074 98 L CA 2.176 56.991 54.840 -0.041 0.000 0.760 98 L CB -0.729 41.250 42.059 -0.133 0.000 0.889 98 L HN 0.052 nan 8.230 nan 0.000 0.433 99 F N -0.351 119.716 119.950 0.196 0.000 2.325 99 F HA 0.085 4.612 4.527 -0.000 0.000 0.299 99 F C 1.948 177.765 175.800 0.030 0.000 1.090 99 F CA 0.332 58.425 58.000 0.155 0.000 1.392 99 F CB -1.028 38.109 39.000 0.229 0.000 1.053 99 F HN 0.099 nan 8.300 nan 0.000 0.521 103 E N 2.053 121.986 120.200 -0.444 0.000 2.136 103 E HA -0.298 4.052 4.350 -0.000 0.000 0.202 103 E C 1.869 177.985 176.600 -0.807 0.000 1.019 103 E CA 2.739 58.451 56.400 -1.147 0.000 0.819 103 E CB -0.049 29.359 29.700 -0.487 0.000 0.739 103 E HN 0.562 nan 8.360 nan 0.000 0.458 104 T N -1.385 112.972 114.554 -0.329 0.000 2.915 104 T HA -0.125 4.224 4.350 -0.000 0.000 0.269 104 T C 0.804 175.366 174.700 -0.231 0.000 1.071 104 T CA 1.081 63.024 62.100 -0.262 0.000 1.132 104 T CB -0.228 68.474 68.868 -0.278 0.000 0.878 104 T HN 0.344 nan 8.240 nan 0.000 0.479 105 Y N -0.140 120.105 120.300 -0.092 0.000 2.461 105 Y HA 0.266 4.816 4.550 -0.000 0.000 0.277 105 Y C 1.458 177.467 175.900 0.181 0.000 1.182 105 Y CA -0.705 57.419 58.100 0.041 0.000 1.276 105 Y CB -0.184 38.313 38.460 0.062 0.000 1.087 105 Y HN 0.175 nan 8.280 nan 0.000 0.519 106 F N 0.924 120.963 119.950 0.148 0.000 2.025 106 F HA -0.282 4.245 4.527 -0.000 0.000 0.297 106 F C 2.062 177.906 175.800 0.074 0.000 1.132 106 F CA 1.154 59.208 58.000 0.090 0.000 1.191 106 F CB -1.066 37.949 39.000 0.024 0.000 0.963 106 F HN 0.150 nan 8.300 nan 0.000 0.481 107 D N 0.293 120.852 120.400 0.265 0.000 2.133 107 D HA -0.202 4.438 4.640 -0.000 0.000 0.192 107 D C 1.824 178.206 176.300 0.136 0.000 1.001 107 D CA 1.821 55.910 54.000 0.149 0.000 0.844 107 D CB -0.504 40.350 40.800 0.091 0.000 0.944 107 D HN 0.324 nan 8.370 nan 0.000 0.447 108 D N 0.287 120.777 120.400 0.149 0.000 2.178 108 D HA -0.025 4.615 4.640 -0.000 0.000 0.202 108 D C 1.449 177.835 176.300 0.143 0.000 0.974 108 D CA 0.157 54.240 54.000 0.137 0.000 0.841 108 D CB 0.134 41.027 40.800 0.156 0.000 0.953 108 D HN 0.227 nan 8.370 nan 0.000 0.478 112 D N 1.743 122.158 120.400 0.024 0.000 2.221 112 D HA -0.102 4.538 4.640 -0.000 0.000 0.204 112 D C 1.952 178.198 176.300 -0.090 0.000 0.982 112 D CA 1.606 55.598 54.000 -0.013 0.000 0.857 112 D CB 0.398 41.202 40.800 0.008 0.000 0.934 112 D HN 0.315 nan 8.370 nan 0.000 0.475 113 L N -1.318 119.806 121.223 -0.166 0.000 2.357 113 L HA 0.052 4.392 4.340 -0.000 0.000 0.211 113 L C 0.437 176.904 176.870 -0.670 0.000 1.075 113 L CA 0.176 54.726 54.840 -0.483 0.000 0.830 113 L CB 0.250 41.860 42.059 -0.748 0.000 0.996 113 L HN -0.039 nan 8.230 nan 0.000 0.467 114 Y N -1.378 118.910 120.300 -0.019 0.000 3.048 114 Y HA 0.765 5.315 4.550 -0.000 0.000 0.305 114 Y C 0.493 176.381 175.900 -0.020 0.000 1.538 114 Y CA -0.680 57.404 58.100 -0.027 0.000 1.082 114 Y CB 0.801 39.237 38.460 -0.041 0.000 1.388 114 Y HN -0.219 nan 8.280 nan 0.000 0.557 115 G N 0.000 108.910 108.800 0.183 0.000 5.446 115 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 115 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 115 G CA 0.000 nan 45.100 nan 0.000 0.502 115 G HN 0.000 nan 8.290 nan 0.000 0.925