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 3kaa_1_A DATA FIRST_RESID 6 DATA SEQUENCE GYKVEVGKNA YLPcSYTLPT SGTLVPMcWG KGFcPWSQcT NELLRTDERN DATA SEQUENCE VTYQKSSRYQ LKGDLNKGDV SLIIKNVTLD DHGTYccRIQ FPGLMNDKKL DATA SEQUENCE ELKLDIK 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 6 G C 0.000 174.871 174.900 -0.049 0.000 0.946 6 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 7 Y N 1.076 121.420 120.300 0.073 0.000 2.359 7 Y HA 0.440 4.992 4.550 0.003 0.000 0.330 7 Y C 0.902 176.840 175.900 0.064 0.000 1.143 7 Y CA -0.232 57.907 58.100 0.065 0.000 1.318 7 Y CB 1.195 39.692 38.460 0.060 0.000 1.234 7 Y HN -0.015 nan 8.280 nan 0.000 0.522 8 K N 3.759 124.269 120.400 0.183 0.000 2.347 8 K HA 0.393 4.714 4.320 0.002 0.000 0.262 8 K C -0.982 175.686 176.600 0.112 0.000 1.052 8 K CA -0.383 55.980 56.287 0.126 0.000 0.946 8 K CB 1.200 33.746 32.500 0.078 0.000 1.220 8 K HN 0.408 nan 8.250 nan 0.000 0.450 9 V N 1.974 121.950 119.914 0.102 0.000 2.716 9 V HA 0.303 4.424 4.120 0.002 0.000 0.304 9 V C 0.520 176.644 176.094 0.049 0.000 1.053 9 V CA -0.855 61.484 62.300 0.066 0.000 0.984 9 V CB 1.706 33.558 31.823 0.047 0.000 1.021 9 V HN 0.566 nan 8.190 nan 0.000 0.467 10 E N 0.919 121.138 120.200 0.031 0.000 2.214 10 E HA 0.443 4.794 4.350 0.002 0.000 0.274 10 E C -1.012 175.596 176.600 0.014 0.000 0.977 10 E CA -0.850 55.563 56.400 0.022 0.000 0.827 10 E CB 2.185 31.895 29.700 0.015 0.000 1.130 10 E HN 0.454 nan 8.360 nan 0.000 0.394 11 V N 2.261 122.183 119.914 0.013 0.000 2.681 11 V HA 0.008 4.129 4.120 0.002 0.000 0.306 11 V C 1.458 177.553 176.094 0.000 0.000 1.077 11 V CA 1.864 64.169 62.300 0.008 0.000 1.224 11 V CB -0.044 31.783 31.823 0.006 0.000 0.879 11 V HN 1.140 nan 8.190 nan 0.000 0.494 12 G N 3.444 112.241 108.800 -0.005 0.000 2.268 12 G HA2 -0.201 3.760 3.960 0.002 0.000 0.240 12 G HA3 -0.201 3.760 3.960 0.002 0.000 0.240 12 G C 0.409 175.298 174.900 -0.019 0.000 1.010 12 G CA 0.126 45.218 45.100 -0.013 0.000 0.618 12 G HN 0.560 nan 8.290 nan 0.000 0.516 13 K N 0.711 121.102 120.400 -0.014 0.000 2.179 13 K HA 0.502 4.823 4.320 0.002 0.000 0.238 13 K C 0.070 176.652 176.600 -0.030 0.000 1.033 13 K CA -0.683 55.593 56.287 -0.019 0.000 0.926 13 K CB 0.077 32.572 32.500 -0.008 0.000 1.151 13 K HN 0.217 nan 8.250 nan 0.000 0.492 14 N N 0.052 118.732 118.700 -0.034 0.000 2.421 14 N HA 0.323 5.064 4.740 0.002 0.000 0.285 14 N C -0.787 174.699 175.510 -0.039 0.000 1.027 14 N CA -0.348 52.673 53.050 -0.049 0.000 0.918 14 N CB 1.412 39.869 38.487 -0.050 0.000 1.152 14 N HN 0.512 nan 8.380 nan 0.000 0.485 15 A N 1.885 124.662 122.820 -0.072 0.000 2.316 15 A HA 0.464 4.785 4.320 0.002 0.000 0.284 15 A C -1.147 176.380 177.584 -0.095 0.000 1.115 15 A CA -0.264 51.717 52.037 -0.094 0.000 0.812 15 A CB 0.179 19.081 19.000 -0.164 0.000 1.064 15 A HN 0.692 nan 8.150 nan 0.000 0.489 16 Y N 1.830 121.966 120.300 -0.272 0.000 2.354 16 Y HA 0.567 5.118 4.550 0.001 0.000 0.330 16 Y C -1.723 173.892 175.900 -0.475 0.000 1.011 16 Y CA -0.940 56.978 58.100 -0.305 0.000 1.099 16 Y CB 1.480 39.827 38.460 -0.188 0.000 1.179 16 Y HN 0.478 nan 8.280 nan 0.000 0.442 17 L N 8.858 129.499 121.223 -0.969 0.000 2.377 17 L HA 0.561 4.902 4.340 0.002 0.000 0.270 17 L C -2.612 173.872 176.870 -0.642 0.000 0.991 17 L CA -1.872 52.480 54.840 -0.813 0.000 0.851 17 L CB 1.317 43.026 42.059 -0.584 0.000 1.218 17 L HN 0.501 nan 8.230 nan 0.000 0.420 18 P HA 0.194 nan 4.420 nan 0.000 0.268 18 P C -0.607 176.716 177.300 0.039 0.000 1.205 18 P CA -0.371 62.594 63.100 -0.224 0.000 0.771 18 P CB 0.903 32.611 31.700 0.013 0.000 0.858 19 c N 3.079 121.731 118.600 0.087 0.000 3.097 19 c HA 0.556 5.127 4.570 0.002 0.000 0.422 19 c C -1.023 173.121 174.090 0.090 0.000 0.999 19 c CA 0.064 56.453 56.329 0.100 0.000 1.235 19 c CB -0.513 42.064 42.510 0.112 0.000 1.615 19 c HN 0.769 nan 8.230 nan 0.000 0.553 20 S N 4.336 120.079 115.700 0.071 0.000 2.607 20 S HA 0.944 5.415 4.470 0.002 0.000 0.273 20 S C -1.236 173.431 174.600 0.112 0.000 1.148 20 S CA -0.628 57.599 58.200 0.046 0.000 0.833 20 S CB 1.809 65.007 63.200 -0.002 0.000 1.130 20 S HN 1.865 nan 8.310 nan 0.000 0.470 21 Y N -1.605 118.714 120.300 0.031 0.000 2.534 21 Y HA 0.735 5.286 4.550 0.002 0.000 0.345 21 Y C -0.647 175.295 175.900 0.069 0.000 1.031 21 Y CA -1.109 57.026 58.100 0.059 0.000 1.022 21 Y CB 0.696 39.189 38.460 0.055 0.000 1.292 21 Y HN 0.620 nan 8.280 nan 0.000 0.459 22 T N 4.838 119.536 114.554 0.240 0.000 2.761 22 T HA 0.213 4.564 4.350 0.002 0.000 0.287 22 T C -0.335 174.486 174.700 0.202 0.000 0.931 22 T CA -0.032 62.149 62.100 0.135 0.000 1.164 22 T CB -0.059 68.881 68.868 0.119 0.000 0.876 22 T HN 0.633 nan 8.240 nan 0.000 0.534 23 L N 7.025 128.282 121.223 0.056 0.000 2.319 23 L HA 0.391 4.732 4.340 0.002 0.000 0.280 23 L C -1.900 175.029 176.870 0.098 0.000 1.099 23 L CA -1.606 53.298 54.840 0.107 0.000 0.828 23 L CB 0.198 42.246 42.059 -0.018 0.000 1.150 23 L HN 0.409 nan 8.230 nan 0.000 0.442 24 P HA 0.189 nan 4.420 nan 0.000 0.272 24 P C 0.804 178.137 177.300 0.056 0.000 1.254 24 P CA -0.392 62.756 63.100 0.080 0.000 0.795 24 P CB 0.396 32.146 31.700 0.084 0.000 1.022 25 T N -0.091 114.487 114.554 0.040 0.000 2.486 25 T HA -0.137 4.214 4.350 0.002 0.000 0.257 25 T C 0.774 175.492 174.700 0.031 0.000 1.175 25 T CA 2.045 64.163 62.100 0.029 0.000 1.207 25 T CB -1.096 67.786 68.868 0.023 0.000 0.864 25 T HN 0.664 nan 8.240 nan 0.000 0.405 26 S N 1.886 117.604 115.700 0.032 0.000 3.024 26 S HA 0.386 4.857 4.470 0.002 0.000 0.316 26 S C 0.834 175.459 174.600 0.042 0.000 1.197 26 S CA -0.426 57.793 58.200 0.031 0.000 1.097 26 S CB -0.076 63.140 63.200 0.027 0.000 1.471 26 S HN 0.668 nan 8.310 nan 0.000 0.543 27 G N 3.055 111.881 108.800 0.043 0.000 2.681 27 G HA2 0.005 3.966 3.960 0.002 0.000 0.303 27 G HA3 0.005 3.966 3.960 0.002 0.000 0.303 27 G C 0.236 175.179 174.900 0.072 0.000 0.528 27 G CA 0.302 45.436 45.100 0.057 0.000 1.476 27 G HN 0.816 nan 8.290 nan 0.000 0.288 28 T N 3.359 117.969 114.554 0.093 0.000 2.762 28 T HA 0.451 4.802 4.350 0.002 0.000 0.303 28 T C 0.406 175.188 174.700 0.136 0.000 0.977 28 T CA -1.030 61.125 62.100 0.092 0.000 0.961 28 T CB 0.113 69.025 68.868 0.075 0.000 0.944 28 T HN 0.178 nan 8.240 nan 0.000 0.481 29 L N 6.426 127.722 121.223 0.121 0.000 2.367 29 L HA 0.383 4.724 4.340 0.002 0.000 0.275 29 L C 0.365 177.253 176.870 0.030 0.000 1.129 29 L CA -0.160 54.773 54.840 0.154 0.000 0.839 29 L CB 0.950 43.086 42.059 0.129 0.000 1.133 29 L HN 0.560 nan 8.230 nan 0.000 0.453 30 V N 2.127 121.970 119.914 -0.118 0.000 2.481 30 V HA 0.596 4.717 4.120 0.002 0.000 0.286 30 V C -2.338 173.597 176.094 -0.264 0.000 1.042 30 V CA -2.371 59.766 62.300 -0.273 0.000 0.928 30 V CB 0.855 32.357 31.823 -0.534 0.000 0.986 30 V HN 0.587 nan 8.190 nan 0.000 0.462 31 P HA 0.354 nan 4.420 nan 0.000 0.268 31 P C -0.508 176.659 177.300 -0.223 0.000 1.204 31 P CA 0.003 63.012 63.100 -0.151 0.000 0.768 31 P CB 0.637 32.267 31.700 -0.117 0.000 0.842 32 M N 2.554 122.056 119.600 -0.163 0.000 2.788 32 M HA 0.789 5.270 4.480 0.002 0.000 0.291 32 M C -1.251 174.960 176.300 -0.147 0.000 1.213 32 M CA -1.046 54.131 55.300 -0.205 0.000 0.768 32 M CB 1.373 33.857 32.600 -0.194 0.000 1.766 32 M HN 0.290 nan 8.290 nan 0.000 0.460 33 c N 0.244 118.720 118.600 -0.207 0.000 2.989 33 c HA 0.677 5.248 4.570 0.002 0.000 0.397 33 c C -2.222 171.746 174.090 -0.204 0.000 1.022 33 c CA -0.437 55.813 56.329 -0.132 0.000 1.232 33 c CB 0.238 42.672 42.510 -0.126 0.000 1.638 33 c HN 0.909 nan 8.230 nan 0.000 0.534 34 W N 4.332 125.613 121.300 -0.033 0.000 2.335 34 W HA 0.561 5.222 4.660 0.001 0.000 0.307 34 W C 0.628 177.130 176.519 -0.028 0.000 1.117 34 W CA 0.186 57.522 57.345 -0.015 0.000 1.228 34 W CB 1.865 31.322 29.460 -0.006 0.000 1.240 34 W HN 1.078 nan 8.180 nan 0.000 0.468 35 G N 3.870 112.800 108.800 0.216 0.000 2.744 35 G HA2 0.282 4.243 3.960 0.002 0.000 0.286 35 G HA3 0.282 4.243 3.960 0.002 0.000 0.286 35 G C -1.445 173.494 174.900 0.065 0.000 1.497 35 G CA -1.032 44.119 45.100 0.085 0.000 1.070 35 G HN 0.328 nan 8.290 nan 0.000 0.539 36 K N 1.944 122.325 120.400 -0.031 0.000 2.451 36 K HA 0.498 4.819 4.320 0.002 0.000 0.280 36 K C 0.690 177.171 176.600 -0.198 0.000 1.020 36 K CA 1.107 57.205 56.287 -0.315 0.000 1.008 36 K CB 0.298 32.585 32.500 -0.354 0.000 0.917 36 K HN 1.561 nan 8.250 nan 0.000 0.478 37 G N 3.160 111.838 108.800 -0.204 0.000 2.675 37 G HA2 -0.209 3.752 3.960 0.002 0.000 0.686 37 G HA3 -0.209 3.752 3.960 0.002 0.000 0.686 37 G C -0.535 174.435 174.900 0.116 0.000 1.215 37 G CA -0.821 44.271 45.100 -0.014 0.000 0.777 37 G HN 0.590 nan 8.290 nan 0.000 0.638 38 F N -0.015 119.903 119.950 -0.054 0.000 2.594 38 F HA 0.060 4.588 4.527 0.001 0.000 0.384 38 F C 2.035 177.826 175.800 -0.015 0.000 1.060 38 F CA 0.448 58.436 58.000 -0.020 0.000 1.278 38 F CB 0.261 39.257 39.000 -0.007 0.000 0.977 38 F HN 0.600 nan 8.300 nan 0.000 0.576 39 c N 6.518 125.144 118.600 0.045 0.000 2.648 39 c HA 0.078 4.649 4.570 0.002 0.000 0.415 39 c C -0.691 173.459 174.090 0.100 0.000 1.366 39 c CA -1.042 55.302 56.329 0.024 0.000 1.756 39 c CB -0.441 42.041 42.510 -0.047 0.000 2.549 39 c HN 0.624 nan 8.230 nan 0.000 0.597 40 P HA 0.141 nan 4.420 nan 0.000 0.239 40 P C 0.915 178.388 177.300 0.290 0.000 1.215 40 P CA 0.902 64.112 63.100 0.183 0.000 0.654 40 P CB 0.092 31.840 31.700 0.081 0.000 1.146 41 W N -3.242 118.051 121.300 -0.011 0.000 2.120 41 W HA 0.513 5.173 4.660 0.001 0.000 0.227 41 W C -0.616 175.889 176.519 -0.023 0.000 0.910 41 W CA 0.137 57.474 57.345 -0.013 0.000 1.111 41 W CB -0.240 29.215 29.460 -0.007 0.000 0.887 41 W HN 0.105 nan 8.180 nan 0.000 0.598 42 S N 2.038 117.500 115.700 -0.396 0.000 2.592 42 S HA 0.451 4.922 4.470 0.002 0.000 0.275 42 S C -0.542 173.867 174.600 -0.318 0.000 1.169 42 S CA 0.023 58.007 58.200 -0.361 0.000 0.958 42 S CB 0.771 63.656 63.200 -0.526 0.000 1.095 42 S HN 0.213 nan 8.310 nan 0.000 0.471 43 Q N 0.814 120.486 119.800 -0.214 0.000 0.282 43 Q HA -0.165 4.176 4.340 0.002 0.000 0.266 43 Q C -1.019 174.886 176.000 -0.158 0.000 1.091 43 Q CA 0.717 56.408 55.803 -0.185 0.000 0.231 43 Q CB -1.252 27.367 28.738 -0.200 0.000 5.630 43 Q HN 0.903 nan 8.270 nan 0.000 0.292 44 c N 0.971 119.484 118.600 -0.145 0.000 2.330 44 c HA 0.348 4.919 4.570 0.002 0.000 0.344 44 c C 2.147 176.171 174.090 -0.111 0.000 1.273 44 c CA 0.140 56.399 56.329 -0.117 0.000 1.879 44 c CB 0.669 43.117 42.510 -0.104 0.000 2.376 44 c HN 0.921 nan 8.230 nan 0.000 0.534 45 T N 1.602 116.111 114.554 -0.075 0.000 2.684 45 T HA -0.122 4.229 4.350 0.002 0.000 0.267 45 T C 0.692 175.345 174.700 -0.078 0.000 1.036 45 T CA 1.770 63.833 62.100 -0.061 0.000 1.148 45 T CB -0.325 68.532 68.868 -0.017 0.000 0.863 45 T HN 0.776 nan 8.240 nan 0.000 0.436 46 N N 2.275 120.929 118.700 -0.077 0.000 2.716 46 N HA 0.217 4.958 4.740 0.002 0.000 0.253 46 N C -1.487 173.967 175.510 -0.093 0.000 1.170 46 N CA -0.216 52.782 53.050 -0.086 0.000 0.807 46 N CB 1.376 39.822 38.487 -0.068 0.000 1.183 46 N HN 0.573 nan 8.380 nan 0.000 0.524 47 E N 1.603 121.707 120.200 -0.161 0.000 2.366 47 E HA 0.080 4.431 4.350 0.002 0.000 0.266 47 E C 0.875 177.447 176.600 -0.047 0.000 1.015 47 E CA 0.181 56.484 56.400 -0.161 0.000 0.906 47 E CB 1.452 30.913 29.700 -0.398 0.000 0.979 47 E HN 0.448 nan 8.360 nan 0.000 0.443 48 L N 3.071 124.289 121.223 -0.009 0.000 2.388 48 L HA 0.331 4.672 4.340 0.002 0.000 0.209 48 L C 0.591 177.446 176.870 -0.025 0.000 1.061 48 L CA 0.205 54.918 54.840 -0.211 0.000 0.834 48 L CB 0.270 42.012 42.059 -0.528 0.000 1.029 48 L HN 0.404 nan 8.230 nan 0.000 0.473 49 L N -0.346 120.962 121.223 0.140 0.000 2.622 49 L HA 0.553 4.894 4.340 0.002 0.000 0.258 49 L C -1.602 175.409 176.870 0.234 0.000 0.996 49 L CA -0.597 54.360 54.840 0.196 0.000 0.858 49 L CB 2.441 44.581 42.059 0.135 0.000 1.449 49 L HN 0.122 nan 8.230 nan 0.000 0.411 50 R N 0.780 121.397 120.500 0.195 0.000 2.629 50 R HA 0.618 4.959 4.340 0.002 0.000 0.266 50 R C -1.845 174.512 176.300 0.095 0.000 1.051 50 R CA -0.177 56.001 56.100 0.131 0.000 0.895 50 R CB 1.956 32.325 30.300 0.116 0.000 1.246 50 R HN 0.654 nan 8.270 nan 0.000 0.459 51 T N -0.586 114.000 114.554 0.053 0.000 2.925 51 T HA 0.365 4.716 4.350 0.002 0.000 0.285 51 T C -0.196 174.511 174.700 0.012 0.000 1.021 51 T CA -0.649 61.475 62.100 0.040 0.000 1.042 51 T CB 1.835 70.728 68.868 0.042 0.000 1.037 51 T HN 0.548 nan 8.240 nan 0.000 0.481 52 D N 0.041 120.451 120.400 0.016 0.000 2.311 52 D HA 0.297 4.938 4.640 0.002 0.000 0.284 52 D C 0.290 176.589 176.300 -0.002 0.000 1.182 52 D CA -0.400 53.602 54.000 0.003 0.000 1.111 52 D CB 0.483 41.289 40.800 0.011 0.000 1.176 52 D HN 0.777 nan 8.370 nan 0.000 0.539 53 E N -0.016 120.186 120.200 0.004 0.000 2.342 53 E HA 0.292 4.643 4.350 0.002 0.000 0.257 53 E C -0.762 175.854 176.600 0.026 0.000 1.150 53 E CA -0.422 55.988 56.400 0.017 0.000 0.926 53 E CB 0.528 30.238 29.700 0.016 0.000 1.074 53 E HN 0.201 nan 8.360 nan 0.000 0.449 54 R N 2.782 123.304 120.500 0.037 0.000 2.386 54 R HA -0.243 4.098 4.340 0.002 0.000 0.304 54 R C -1.069 175.251 176.300 0.033 0.000 1.063 54 R CA 1.175 57.296 56.100 0.035 0.000 0.959 54 R CB -2.151 28.165 30.300 0.027 0.000 2.634 54 R HN 0.916 nan 8.270 nan 0.000 0.513 55 N N -1.109 117.615 118.700 0.040 0.000 6.535 55 N HA -0.229 4.512 4.740 0.002 0.000 0.409 55 N C -0.507 175.027 175.510 0.039 0.000 0.975 55 N CA 0.854 53.927 53.050 0.038 0.000 1.813 55 N CB -0.498 38.006 38.487 0.028 0.000 0.751 55 N HN 0.232 nan 8.380 nan 0.000 0.467 56 V N -0.272 119.665 119.914 0.038 0.000 3.051 56 V HA 0.379 4.500 4.120 0.002 0.000 0.306 56 V C 1.666 177.782 176.094 0.037 0.000 1.083 56 V CA 0.842 63.169 62.300 0.044 0.000 1.104 56 V CB 1.136 32.981 31.823 0.038 0.000 1.027 56 V HN 1.009 nan 8.190 nan 0.000 0.483 57 T N -1.144 113.444 114.554 0.057 0.000 2.980 57 T HA 0.186 4.537 4.350 0.002 0.000 0.252 57 T C -0.137 174.627 174.700 0.107 0.000 0.962 57 T CA 0.132 62.269 62.100 0.061 0.000 0.932 57 T CB 0.027 68.928 68.868 0.055 0.000 1.188 57 T HN 0.490 nan 8.240 nan 0.000 0.500 58 Y N 3.063 123.364 120.300 0.000 0.000 2.361 58 Y HA 0.554 5.105 4.550 0.001 0.000 0.337 58 Y C -1.401 174.503 175.900 0.005 0.000 0.965 58 Y CA -0.936 57.163 58.100 -0.002 0.000 1.091 58 Y CB 1.524 39.976 38.460 -0.013 0.000 1.182 58 Y HN 0.226 nan 8.280 nan 0.000 0.450 59 Q N 5.496 124.923 119.800 -0.621 0.000 3.891 59 Q HA 0.177 4.518 4.340 0.002 0.000 0.190 59 Q C -0.497 175.263 176.000 -0.400 0.000 0.886 59 Q CA -0.726 54.865 55.803 -0.352 0.000 0.747 59 Q CB 0.540 29.199 28.738 -0.133 0.000 1.476 59 Q HN 0.759 nan 8.270 nan 0.000 0.452 60 K N -0.113 119.981 120.400 -0.510 0.000 2.664 60 K HA 0.060 4.381 4.320 0.002 0.000 0.193 60 K C -0.345 176.258 176.600 0.006 0.000 1.028 60 K CA 0.125 56.298 56.287 -0.191 0.000 1.005 60 K CB -0.010 32.454 32.500 -0.059 0.000 0.815 60 K HN 0.304 nan 8.250 nan 0.000 0.496 61 S N 1.226 116.921 115.700 -0.008 0.000 2.715 61 S HA -0.075 4.396 4.470 0.002 0.000 0.318 61 S C 0.612 175.244 174.600 0.054 0.000 1.242 61 S CA 0.433 58.682 58.200 0.082 0.000 1.044 61 S CB 0.387 63.603 63.200 0.027 0.000 0.760 61 S HN 0.744 nan 8.310 nan 0.000 0.501 62 S N 2.948 118.682 115.700 0.056 0.000 6.541 62 S HA 0.040 4.511 4.470 0.002 0.000 0.087 62 S C 1.134 175.694 174.600 -0.067 0.000 1.262 62 S CA -0.546 57.648 58.200 -0.008 0.000 1.323 62 S CB -0.203 62.992 63.200 -0.008 0.000 1.739 62 S HN 0.523 nan 8.310 nan 0.000 0.531 63 R N 0.777 121.184 120.500 -0.156 0.000 2.075 63 R HA 0.226 4.567 4.340 0.002 0.000 0.226 63 R C -0.157 175.942 176.300 -0.335 0.000 1.114 63 R CA 1.009 56.918 56.100 -0.319 0.000 0.972 63 R CB -0.352 29.611 30.300 -0.561 0.000 0.869 63 R HN 0.447 nan 8.270 nan 0.000 0.437 64 Y N 1.558 121.820 120.300 -0.063 0.000 2.377 64 Y HA 0.217 4.768 4.550 0.002 0.000 0.330 64 Y C 0.414 176.257 175.900 -0.096 0.000 1.108 64 Y CA -0.071 57.969 58.100 -0.101 0.000 1.308 64 Y CB 0.620 39.033 38.460 -0.078 0.000 1.216 64 Y HN -0.011 nan 8.280 nan 0.000 0.518 65 Q N 1.584 121.386 119.800 0.004 0.000 2.534 65 Q HA 0.439 4.780 4.340 0.002 0.000 0.290 65 Q C -1.829 174.138 176.000 -0.055 0.000 0.991 65 Q CA -1.248 54.546 55.803 -0.015 0.000 0.783 65 Q CB 2.414 31.139 28.738 -0.021 0.000 1.470 65 Q HN 0.446 nan 8.270 nan 0.000 0.406 66 L N 2.180 123.396 121.223 -0.011 0.000 2.314 66 L HA 0.276 4.617 4.340 0.002 0.000 0.275 66 L C 1.020 177.903 176.870 0.021 0.000 1.068 66 L CA 0.394 55.237 54.840 0.005 0.000 0.894 66 L CB 0.611 42.707 42.059 0.061 0.000 1.275 66 L HN 0.581 nan 8.230 nan 0.000 0.432 67 K N 1.219 121.634 120.400 0.025 0.000 2.362 67 K HA 0.052 4.373 4.320 0.002 0.000 0.200 67 K C 0.986 177.619 176.600 0.055 0.000 1.046 67 K CA 0.497 56.810 56.287 0.043 0.000 0.952 67 K CB 0.250 32.789 32.500 0.065 0.000 0.753 67 K HN 0.730 nan 8.250 nan 0.000 0.466 68 G N 0.099 108.941 108.800 0.072 0.000 2.528 68 G HA2 0.026 3.987 3.960 0.002 0.000 0.289 68 G HA3 0.026 3.987 3.960 0.002 0.000 0.289 68 G C -1.193 173.729 174.900 0.038 0.000 1.192 68 G CA -0.577 44.559 45.100 0.060 0.000 0.921 68 G HN 0.119 nan 8.290 nan 0.000 0.512 69 D N 0.154 120.567 120.400 0.023 0.000 2.343 69 D HA 0.061 4.702 4.640 0.002 0.000 0.255 69 D C 1.825 178.129 176.300 0.007 0.000 1.187 69 D CA -0.444 53.564 54.000 0.014 0.000 0.875 69 D CB 1.299 42.102 40.800 0.005 0.000 1.136 69 D HN 0.251 nan 8.370 nan 0.000 0.469 70 L N 2.971 124.207 121.223 0.022 0.000 2.156 70 L HA -0.008 4.333 4.340 0.002 0.000 0.208 70 L C 1.286 178.163 176.870 0.011 0.000 1.095 70 L CA 0.924 55.783 54.840 0.032 0.000 0.770 70 L CB -0.558 41.541 42.059 0.065 0.000 0.914 70 L HN 0.371 nan 8.230 nan 0.000 0.439 71 N N -0.221 118.487 118.700 0.013 0.000 2.567 71 N HA -0.112 4.629 4.740 0.002 0.000 0.195 71 N C 1.102 176.600 175.510 -0.020 0.000 1.242 71 N CA 0.194 53.252 53.050 0.014 0.000 0.884 71 N CB -0.008 38.492 38.487 0.020 0.000 1.007 71 N HN 0.502 nan 8.380 nan 0.000 0.450 72 K N -0.595 119.764 120.400 -0.068 0.000 2.483 72 K HA 0.121 4.442 4.320 0.002 0.000 0.206 72 K C 0.474 176.926 176.600 -0.245 0.000 1.086 72 K CA 0.302 56.525 56.287 -0.106 0.000 1.052 72 K CB 0.956 33.418 32.500 -0.064 0.000 0.904 72 K HN 0.338 nan 8.250 nan 0.000 0.557 73 G N 1.955 110.508 108.800 -0.411 0.000 2.176 73 G HA2 -0.211 3.750 3.960 0.002 0.000 0.232 73 G HA3 -0.211 3.750 3.960 0.002 0.000 0.232 73 G C -0.331 174.296 174.900 -0.456 0.000 0.986 73 G CA 0.111 44.657 45.100 -0.923 0.000 0.643 73 G HN 0.343 nan 8.290 nan 0.000 0.522 74 D N 1.149 121.438 120.400 -0.186 0.000 2.393 74 D HA 0.444 5.085 4.640 0.002 0.000 0.232 74 D C 1.277 177.597 176.300 0.033 0.000 1.192 74 D CA 0.284 54.257 54.000 -0.045 0.000 0.882 74 D CB 0.908 41.705 40.800 -0.005 0.000 1.038 74 D HN 0.744 nan 8.370 nan 0.000 0.499 75 V N 1.300 121.273 119.914 0.099 0.000 2.940 75 V HA 0.353 4.474 4.120 0.002 0.000 0.366 75 V C 0.446 176.729 176.094 0.315 0.000 1.353 75 V CA -0.771 61.651 62.300 0.203 0.000 1.232 75 V CB -0.336 31.627 31.823 0.234 0.000 1.278 75 V HN 0.267 nan 8.190 nan 0.000 0.546 76 S N 2.360 118.157 115.700 0.161 0.000 2.537 76 S HA 0.458 4.929 4.470 0.002 0.000 0.286 76 S C -0.219 174.297 174.600 -0.140 0.000 1.299 76 S CA 0.020 58.243 58.200 0.038 0.000 1.067 76 S CB 1.098 64.218 63.200 -0.134 0.000 0.864 76 S HN 0.599 nan 8.310 nan 0.000 0.494 77 L N 4.129 125.054 121.223 -0.498 0.000 2.375 77 L HA 0.706 5.047 4.340 0.002 0.000 0.271 77 L C -0.563 175.952 176.870 -0.592 0.000 1.107 77 L CA -0.093 54.221 54.840 -0.877 0.000 0.806 77 L CB 0.930 41.745 42.059 -2.074 0.000 1.146 77 L HN 0.635 nan 8.230 nan 0.000 0.447 78 I N 4.499 124.848 120.570 -0.368 0.000 2.619 78 I HA 0.551 4.722 4.170 0.002 0.000 0.292 78 I C -1.366 174.631 176.117 -0.199 0.000 1.100 78 I CA -0.242 60.933 61.300 -0.208 0.000 1.043 78 I CB 1.658 39.625 38.000 -0.055 0.000 1.239 78 I HN 0.491 nan 8.210 nan 0.000 0.420 79 I N 6.988 127.436 120.570 -0.202 0.000 2.447 79 I HA 0.419 4.590 4.170 0.002 0.000 0.287 79 I C -0.593 175.406 176.117 -0.197 0.000 1.023 79 I CA -0.841 60.314 61.300 -0.242 0.000 1.083 79 I CB 1.553 39.411 38.000 -0.235 0.000 1.245 79 I HN 0.400 nan 8.210 nan 0.000 0.434 80 K N 4.547 124.816 120.400 -0.218 0.000 2.174 80 K HA 0.231 4.552 4.320 0.002 0.000 0.275 80 K C 0.197 176.716 176.600 -0.135 0.000 1.015 80 K CA -0.678 55.520 56.287 -0.148 0.000 0.933 80 K CB 0.573 32.996 32.500 -0.128 0.000 1.025 80 K HN 0.615 nan 8.250 nan 0.000 0.463 81 N N 1.617 120.264 118.700 -0.088 0.000 2.513 81 N HA -0.176 4.565 4.740 0.002 0.000 0.300 81 N C -1.000 174.473 175.510 -0.062 0.000 1.359 81 N CA 0.415 53.426 53.050 -0.064 0.000 0.673 81 N CB -0.263 38.190 38.487 -0.057 0.000 0.980 81 N HN 0.423 nan 8.380 nan 0.000 0.515 82 V N 1.859 121.749 119.914 -0.039 0.000 2.432 82 V HA 0.671 4.792 4.120 0.002 0.000 0.275 82 V C 1.093 177.194 176.094 0.012 0.000 1.043 82 V CA -0.416 61.877 62.300 -0.013 0.000 0.925 82 V CB 1.480 33.304 31.823 0.003 0.000 0.985 82 V HN 0.501 nan 8.190 nan 0.000 0.466 83 T N 4.358 118.929 114.554 0.029 0.000 2.888 83 T HA 0.486 4.837 4.350 0.002 0.000 0.283 83 T C 1.263 176.004 174.700 0.069 0.000 1.013 83 T CA -0.611 61.512 62.100 0.039 0.000 0.938 83 T CB 1.127 70.018 68.868 0.037 0.000 1.298 83 T HN 0.558 nan 8.240 nan 0.000 0.580 84 L N 0.845 122.103 121.223 0.058 0.000 2.376 84 L HA -0.026 4.315 4.340 0.002 0.000 0.219 84 L C 2.273 179.261 176.870 0.196 0.000 1.133 84 L CA 0.713 55.590 54.840 0.061 0.000 0.816 84 L CB -0.667 41.377 42.059 -0.026 0.000 0.933 84 L HN 0.692 nan 8.230 nan 0.000 0.449 85 D N -0.564 119.937 120.400 0.168 0.000 2.182 85 D HA -0.238 4.403 4.640 0.002 0.000 0.201 85 D C 1.235 177.671 176.300 0.228 0.000 0.986 85 D CA 1.208 55.325 54.000 0.194 0.000 0.847 85 D CB -0.483 40.392 40.800 0.126 0.000 0.942 85 D HN 0.262 nan 8.370 nan 0.000 0.467 86 D N 0.239 120.778 120.400 0.232 0.000 2.363 86 D HA -0.069 4.572 4.640 0.002 0.000 0.226 86 D C 0.833 177.351 176.300 0.363 0.000 1.020 86 D CA 0.202 54.376 54.000 0.290 0.000 0.892 86 D CB -0.473 40.463 40.800 0.226 0.000 0.900 86 D HN 0.587 nan 8.370 nan 0.000 0.531 87 H N 0.163 119.348 119.070 0.191 0.000 2.562 87 H HA 0.497 5.054 4.556 0.002 0.000 0.352 87 H C 0.609 176.040 175.328 0.172 0.000 1.125 87 H CA 0.504 56.670 56.048 0.197 0.000 1.379 87 H CB 1.301 31.140 29.762 0.129 0.000 1.464 87 H HN 0.121 nan 8.280 nan 0.000 0.563 88 G N 1.866 110.622 108.800 -0.073 0.000 2.278 88 G HA2 -0.016 3.945 3.960 0.002 0.000 0.265 88 G HA3 -0.016 3.945 3.960 0.002 0.000 0.265 88 G C -1.228 173.708 174.900 0.062 0.000 1.329 88 G CA -0.330 44.668 45.100 -0.171 0.000 1.017 88 G HN 0.795 nan 8.290 nan 0.000 0.472 89 T N 0.401 114.964 114.554 0.014 0.000 2.909 89 T HA 0.683 5.034 4.350 0.002 0.000 0.286 89 T C -0.936 173.721 174.700 -0.071 0.000 1.002 89 T CA 0.342 62.496 62.100 0.091 0.000 1.074 89 T CB 1.184 70.156 68.868 0.174 0.000 0.984 89 T HN 0.437 nan 8.240 nan 0.000 0.495 90 Y N -0.307 120.054 120.300 0.101 0.000 2.634 90 Y HA 0.608 5.159 4.550 0.002 0.000 0.340 90 Y C -0.079 175.883 175.900 0.104 0.000 1.058 90 Y CA -1.001 57.198 58.100 0.164 0.000 1.081 90 Y CB 1.955 40.579 38.460 0.274 0.000 1.295 90 Y HN 0.798 nan 8.280 nan 0.000 0.487 91 c N 1.840 120.602 118.600 0.270 0.000 2.620 91 c HA 0.511 5.082 4.570 0.002 0.000 0.356 91 c C -0.916 172.918 174.090 -0.426 0.000 1.082 91 c CA -0.960 55.328 56.329 -0.067 0.000 1.293 91 c CB -0.781 41.686 42.510 -0.072 0.000 1.836 91 c HN 0.932 nan 8.230 nan 0.000 0.453 92 c N 7.369 125.462 118.600 -0.844 0.000 2.281 92 c HA 0.625 5.196 4.570 0.002 0.000 0.336 92 c C 0.399 174.129 174.090 -0.599 0.000 1.217 92 c CA -0.178 55.417 56.329 -1.223 0.000 1.730 92 c CB -0.861 40.760 42.510 -1.481 0.000 2.338 92 c HN 0.966 nan 8.230 nan 0.000 0.521 93 R N 6.697 126.907 120.500 -0.483 0.000 2.246 93 R HA 0.433 4.774 4.340 0.002 0.000 0.332 93 R C -0.627 175.460 176.300 -0.355 0.000 0.974 93 R CA -0.652 55.250 56.100 -0.331 0.000 0.837 93 R CB 0.425 30.576 30.300 -0.248 0.000 1.145 93 R HN 0.691 nan 8.270 nan 0.000 0.467 94 I N 5.233 125.566 120.570 -0.395 0.000 2.347 94 I HA 0.070 4.241 4.170 0.002 0.000 0.294 94 I C 0.244 175.934 176.117 -0.710 0.000 1.090 94 I CA 0.076 61.017 61.300 -0.599 0.000 1.314 94 I CB 1.191 38.741 38.000 -0.749 0.000 1.423 94 I HN 0.550 nan 8.210 nan 0.000 0.503 95 Q N 6.173 125.644 119.800 -0.548 0.000 2.423 95 Q HA 0.294 4.635 4.340 0.002 0.000 0.235 95 Q C -0.832 174.937 176.000 -0.384 0.000 1.100 95 Q CA -0.323 55.252 55.803 -0.379 0.000 0.908 95 Q CB 0.312 28.911 28.738 -0.233 0.000 1.312 95 Q HN 0.315 nan 8.270 nan 0.000 0.497 96 F N 2.848 122.720 119.950 -0.130 0.000 2.429 96 F HA 0.206 4.734 4.527 0.001 0.000 0.348 96 F C -1.590 174.161 175.800 -0.082 0.000 1.109 96 F CA -2.633 55.298 58.000 -0.115 0.000 1.232 96 F CB -0.068 38.874 39.000 -0.096 0.000 1.157 96 F HN 0.351 nan 8.300 nan 0.000 0.564 97 P HA 0.226 nan 4.420 nan 0.000 0.257 97 P C 0.252 177.584 177.300 0.053 0.000 1.189 97 P CA 0.836 63.969 63.100 0.056 0.000 0.780 97 P CB -0.047 31.680 31.700 0.045 0.000 0.772 98 G N 1.981 110.800 108.800 0.031 0.000 2.298 98 G HA2 0.172 4.133 3.960 0.002 0.000 0.309 98 G HA3 0.172 4.133 3.960 0.002 0.000 0.309 98 G C -2.280 172.633 174.900 0.022 0.000 1.279 98 G CA -0.923 44.192 45.100 0.024 0.000 1.042 98 G HN 0.403 nan 8.290 nan 0.000 0.480 99 L N 0.183 121.420 121.223 0.023 0.000 2.370 99 L HA 0.820 5.161 4.340 0.002 0.000 0.266 99 L C 1.232 178.123 176.870 0.036 0.000 1.002 99 L CA -0.518 54.337 54.840 0.025 0.000 0.818 99 L CB 1.317 43.391 42.059 0.024 0.000 1.325 99 L HN 0.945 nan 8.230 nan 0.000 0.418 100 M N -0.190 119.436 119.600 0.044 0.000 2.939 100 M HA -0.240 4.241 4.480 0.002 0.000 0.202 100 M C 0.176 176.507 176.300 0.051 0.000 0.592 100 M CA 0.567 55.896 55.300 0.048 0.000 0.749 100 M CB -2.046 30.577 32.600 0.039 0.000 2.692 100 M HN 0.789 nan 8.290 nan 0.000 0.382 101 N N 1.413 120.160 118.700 0.079 0.000 2.308 101 N HA 0.085 4.826 4.740 0.002 0.000 0.224 101 N C -0.252 175.380 175.510 0.204 0.000 1.024 101 N CA 0.562 53.692 53.050 0.134 0.000 1.118 101 N CB -0.142 38.473 38.487 0.213 0.000 1.399 101 N HN 0.366 nan 8.380 nan 0.000 0.594 102 D N 1.264 121.830 120.400 0.277 0.000 4.066 102 D HA -0.168 4.473 4.640 0.002 0.000 0.224 102 D C -0.349 175.997 176.300 0.076 0.000 1.024 102 D CA 0.573 54.613 54.000 0.068 0.000 1.202 102 D CB -0.321 40.475 40.800 -0.007 0.000 0.747 102 D HN 0.161 nan 8.370 nan 0.000 0.377 103 K N 2.712 123.138 120.400 0.044 0.000 2.171 103 K HA 0.089 4.410 4.320 0.002 0.000 0.274 103 K C 0.084 176.644 176.600 -0.067 0.000 1.110 103 K CA -0.172 56.146 56.287 0.051 0.000 0.952 103 K CB 0.243 32.814 32.500 0.119 0.000 1.309 103 K HN 0.171 nan 8.250 nan 0.000 0.414 104 K N 2.816 123.184 120.400 -0.053 0.000 2.326 104 K HA 0.227 4.548 4.320 0.002 0.000 0.275 104 K C -0.610 175.933 176.600 -0.094 0.000 1.018 104 K CA -0.620 55.612 56.287 -0.092 0.000 0.962 104 K CB 0.584 33.046 32.500 -0.063 0.000 0.953 104 K HN 0.246 nan 8.250 nan 0.000 0.475 105 L N 2.350 123.490 121.223 -0.139 0.000 2.504 105 L HA 0.209 4.550 4.340 0.002 0.000 0.265 105 L C -1.256 175.546 176.870 -0.113 0.000 0.975 105 L CA -0.098 54.674 54.840 -0.113 0.000 0.864 105 L CB 1.672 43.658 42.059 -0.121 0.000 1.212 105 L HN 0.568 nan 8.230 nan 0.000 0.416 106 E N 6.042 126.184 120.200 -0.098 0.000 2.044 106 E HA 0.404 4.755 4.350 0.002 0.000 0.282 106 E C -1.014 175.588 176.600 0.002 0.000 1.031 106 E CA -0.306 56.030 56.400 -0.107 0.000 0.824 106 E CB 1.080 30.610 29.700 -0.284 0.000 1.076 106 E HN 0.548 nan 8.360 nan 0.000 0.395 107 L N 3.228 124.524 121.223 0.122 0.000 2.307 107 L HA 0.413 4.754 4.340 0.002 0.000 0.282 107 L C 0.182 177.214 176.870 0.270 0.000 1.051 107 L CA -0.608 54.368 54.840 0.226 0.000 0.804 107 L CB 1.186 43.410 42.059 0.273 0.000 1.197 107 L HN 0.282 nan 8.230 nan 0.000 0.431 108 K N 2.637 123.204 120.400 0.279 0.000 2.159 108 K HA 0.598 4.919 4.320 0.002 0.000 0.266 108 K C -1.460 175.346 176.600 0.343 0.000 0.975 108 K CA -0.723 55.729 56.287 0.276 0.000 0.865 108 K CB 1.595 34.210 32.500 0.192 0.000 1.087 108 K HN 0.303 nan 8.250 nan 0.000 0.446 109 L N 3.547 124.972 121.223 0.336 0.000 2.381 109 L HA 0.455 4.796 4.340 0.002 0.000 0.274 109 L C -1.725 175.319 176.870 0.290 0.000 0.988 109 L CA -0.181 54.841 54.840 0.302 0.000 0.824 109 L CB 1.851 44.069 42.059 0.264 0.000 1.263 109 L HN 0.588 nan 8.230 nan 0.000 0.410 110 D N 6.166 126.712 120.400 0.244 0.000 2.469 110 D HA 0.361 5.002 4.640 0.002 0.000 0.251 110 D C -0.094 176.301 176.300 0.159 0.000 1.173 110 D CA -0.235 53.895 54.000 0.218 0.000 0.882 110 D CB 1.855 42.753 40.800 0.164 0.000 1.129 110 D HN 0.273 nan 8.370 nan 0.000 0.549 111 I N 1.688 122.348 120.570 0.150 0.000 2.779 111 I HA 0.195 4.366 4.170 0.002 0.000 0.285 111 I C 0.815 176.957 176.117 0.042 0.000 1.134 111 I CA 0.353 61.705 61.300 0.087 0.000 1.398 111 I CB 0.410 38.455 38.000 0.075 0.000 1.404 111 I HN 0.239 nan 8.210 nan 0.000 0.587 112 K N 0.000 120.421 120.400 0.034 0.000 2.780 112 K HA 0.000 4.321 4.320 0.002 0.000 0.191 112 K CA 0.000 56.299 56.287 0.020 0.000 0.838 112 K CB 0.000 32.517 32.500 0.029 0.000 1.064 112 K HN 0.000 nan 8.250 nan 0.000 0.543