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 3b4v_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLEcXGKVNI ccKKQFFVSF KDIGWNDWII APSGYHANYc EGEcPSHIAG DATA SEQUENCE TXGSSLSFHS TVINHYRMRG HSPFANLKSC cVPTKLRPMS MLYYDDGQNI DATA SEQUENCE IKKDIQNMIV EEcGcS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.108 45.100 0.014 0.000 0.502 2 L N 0.676 121.899 121.223 0.001 0.000 2.365 2 L HA 0.807 5.146 4.340 -0.001 0.000 0.267 2 L C 0.616 177.479 176.870 -0.012 0.000 1.033 2 L CA -0.552 54.285 54.840 -0.005 0.000 0.802 2 L CB 1.612 43.666 42.059 -0.007 0.000 1.267 2 L HN 0.886 nan 8.230 nan 0.000 0.457 3 E N -0.261 119.929 120.200 -0.015 0.000 2.272 3 E HA 0.478 4.827 4.350 -0.001 0.000 0.269 3 E C -0.823 175.761 176.600 -0.026 0.000 0.877 3 E CA -0.715 55.671 56.400 -0.023 0.000 0.755 3 E CB 1.223 30.913 29.700 -0.016 0.000 1.192 3 E HN 0.658 nan 8.360 nan 0.000 0.422 7 K N -1.192 119.205 120.400 -0.004 0.000 3.495 7 K HA -0.202 4.118 4.320 -0.001 0.000 0.315 7 K C 0.575 177.171 176.600 -0.007 0.000 1.301 7 K CA 1.509 57.793 56.287 -0.005 0.000 0.985 7 K CB -1.092 31.405 32.500 -0.005 0.000 1.244 7 K HN 0.559 nan 8.250 nan 0.000 0.433 8 V N 3.104 123.012 119.914 -0.010 0.000 2.184 8 V HA 0.039 4.159 4.120 -0.001 0.000 0.262 8 V C 0.804 176.890 176.094 -0.013 0.000 1.209 8 V CA -0.154 62.139 62.300 -0.012 0.000 1.070 8 V CB 0.546 32.360 31.823 -0.016 0.000 1.244 8 V HN 0.261 nan 8.190 nan 0.000 0.477 9 N N 1.637 120.331 118.700 -0.010 0.000 2.515 9 N HA 0.052 4.791 4.740 -0.001 0.000 0.191 9 N C 0.020 175.525 175.510 -0.009 0.000 1.182 9 N CA 0.099 53.144 53.050 -0.008 0.000 0.879 9 N CB 0.125 38.608 38.487 -0.006 0.000 0.984 9 N HN 0.500 nan 8.380 nan 0.000 0.453 10 I N 0.573 121.136 120.570 -0.011 0.000 2.532 10 I HA 0.049 4.219 4.170 -0.001 0.000 0.292 10 I C 0.514 176.625 176.117 -0.011 0.000 1.014 10 I CA -0.749 60.545 61.300 -0.009 0.000 1.340 10 I CB 1.233 39.228 38.000 -0.009 0.000 1.422 10 I HN 0.059 nan 8.210 nan 0.000 0.528 11 c N 7.341 125.938 118.600 -0.005 0.000 2.067 11 c HA 0.116 4.686 4.570 -0.001 0.000 0.408 11 c C 0.475 174.556 174.090 -0.014 0.000 1.539 11 c CA -0.596 55.730 56.329 -0.004 0.000 1.434 11 c CB -2.748 39.767 42.510 0.008 0.000 2.621 11 c HN 0.894 nan 8.230 nan 0.000 0.610 12 c N 4.907 123.487 118.600 -0.033 0.000 3.241 12 c HA 0.636 5.206 4.570 -0.001 0.000 0.312 12 c C -0.593 173.445 174.090 -0.087 0.000 1.350 12 c CA -1.293 55.008 56.329 -0.047 0.000 1.415 12 c CB 1.256 43.738 42.510 -0.047 0.000 1.770 12 c HN 0.924 nan 8.230 nan 0.000 0.466 13 K N 1.218 121.570 120.400 -0.081 0.000 2.316 13 K HA 0.396 4.716 4.320 -0.001 0.000 0.289 13 K C -0.486 176.013 176.600 -0.169 0.000 1.070 13 K CA 0.065 56.285 56.287 -0.111 0.000 0.928 13 K CB 0.377 32.849 32.500 -0.047 0.000 1.039 13 K HN 0.678 nan 8.250 nan 0.000 0.480 14 K N 2.970 123.160 120.400 -0.350 0.000 2.156 14 K HA 0.129 4.449 4.320 -0.001 0.000 0.271 14 K C -0.562 175.911 176.600 -0.211 0.000 0.995 14 K CA -0.529 55.526 56.287 -0.387 0.000 0.890 14 K CB 1.168 33.191 32.500 -0.795 0.000 1.073 14 K HN 0.457 nan 8.250 nan 0.000 0.454 15 Q N 2.645 122.439 119.800 -0.009 0.000 2.332 15 Q HA 0.198 4.538 4.340 -0.001 0.000 0.263 15 Q C -0.972 175.233 176.000 0.342 0.000 0.979 15 Q CA 0.243 56.144 55.803 0.163 0.000 0.885 15 Q CB 0.670 29.504 28.738 0.161 0.000 1.218 15 Q HN 0.509 nan 8.270 nan 0.000 0.405 16 F N 3.407 123.468 119.950 0.184 0.000 2.630 16 F HA 0.316 4.843 4.527 -0.001 0.000 0.325 16 F C -1.899 173.850 175.800 -0.085 0.000 1.184 16 F CA -1.417 56.659 58.000 0.126 0.000 1.011 16 F CB 0.894 40.044 39.000 0.250 0.000 1.268 16 F HN 0.441 nan 8.300 nan 0.000 0.480 17 F N 6.620 125.984 119.950 -0.976 0.000 2.396 17 F HA 0.700 5.226 4.527 -0.001 0.000 0.343 17 F C -1.129 173.888 175.800 -1.306 0.000 1.104 17 F CA -0.429 56.862 58.000 -1.181 0.000 1.161 17 F CB 1.018 39.414 39.000 -1.006 0.000 1.146 17 F HN 0.249 nan 8.300 nan 0.000 0.522 18 V N 5.091 123.901 119.914 -1.838 0.000 2.555 18 V HA 0.387 4.507 4.120 -0.001 0.000 0.302 18 V C -0.668 174.559 176.094 -1.446 0.000 1.038 18 V CA -0.634 60.826 62.300 -1.401 0.000 0.887 18 V CB 1.904 33.040 31.823 -1.145 0.000 0.991 18 V HN 0.805 nan 8.190 nan 0.000 0.434 19 S N 4.336 119.549 115.700 -0.812 0.000 2.474 19 S HA 0.455 4.925 4.470 -0.001 0.000 0.321 19 S C 0.640 175.050 174.600 -0.318 0.000 1.080 19 S CA -0.503 57.404 58.200 -0.487 0.000 1.106 19 S CB 0.413 63.516 63.200 -0.163 0.000 0.984 19 S HN 0.513 nan 8.310 nan 0.000 0.464 20 F N 3.432 123.330 119.950 -0.086 0.000 2.333 20 F HA -0.016 4.511 4.527 -0.001 0.000 0.300 20 F C 2.331 178.120 175.800 -0.018 0.000 1.083 20 F CA 0.958 58.951 58.000 -0.013 0.000 1.395 20 F CB 0.054 39.133 39.000 0.131 0.000 1.056 20 F HN 0.566 nan 8.300 nan 0.000 0.529 21 K N 0.771 121.258 120.400 0.145 0.000 2.025 21 K HA -0.182 4.138 4.320 -0.001 0.000 0.207 21 K C 1.617 178.220 176.600 0.006 0.000 1.049 21 K CA 1.986 58.322 56.287 0.082 0.000 0.933 21 K CB -0.231 32.314 32.500 0.074 0.000 0.714 21 K HN 0.015 nan 8.250 nan 0.000 0.438 22 D N 0.695 121.069 120.400 -0.043 0.000 2.123 22 D HA -0.156 4.483 4.640 -0.001 0.000 0.196 22 D C 1.950 178.169 176.300 -0.135 0.000 0.992 22 D CA 1.446 55.397 54.000 -0.082 0.000 0.833 22 D CB -0.097 40.643 40.800 -0.100 0.000 0.954 22 D HN 0.341 nan 8.370 nan 0.000 0.455 23 I N -0.082 120.362 120.570 -0.210 0.000 2.493 23 I HA -0.084 4.086 4.170 -0.001 0.000 0.254 23 I C 1.546 177.440 176.117 -0.371 0.000 1.160 23 I CA 0.975 62.034 61.300 -0.403 0.000 1.445 23 I CB -0.108 37.463 38.000 -0.715 0.000 1.086 23 I HN 0.115 nan 8.210 nan 0.000 0.433 24 G N -0.542 108.164 108.800 -0.156 0.000 2.130 24 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.216 24 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.216 24 G C 0.062 175.051 174.900 0.148 0.000 0.999 24 G CA -0.317 44.767 45.100 -0.026 0.000 0.686 24 G HN 0.305 nan 8.290 nan 0.000 0.515 25 W N 1.080 122.349 121.300 -0.051 0.000 3.005 25 W HA 0.276 4.936 4.660 -0.000 0.000 0.374 25 W C 1.521 177.994 176.519 -0.076 0.000 1.076 25 W CA -0.090 57.165 57.345 -0.150 0.000 1.794 25 W CB -0.503 28.875 29.460 -0.138 0.000 1.113 25 W HN 0.503 nan 8.180 nan 0.000 0.584 26 N N 0.932 119.770 118.700 0.231 0.000 2.515 26 N HA -0.135 4.604 4.740 -0.001 0.000 0.185 26 N C 0.749 176.386 175.510 0.211 0.000 1.109 26 N CA 1.393 54.578 53.050 0.224 0.000 0.903 26 N CB -0.549 38.067 38.487 0.214 0.000 0.969 26 N HN 0.192 nan 8.380 nan 0.000 0.450 27 D N -0.487 120.032 120.400 0.198 0.000 2.183 27 D HA -0.108 4.532 4.640 -0.001 0.000 0.205 27 D C 1.304 177.903 176.300 0.499 0.000 0.962 27 D CA 0.343 54.508 54.000 0.275 0.000 0.849 27 D CB -0.720 40.204 40.800 0.206 0.000 0.978 27 D HN 0.155 nan 8.370 nan 0.000 0.488 28 W N 1.107 122.496 121.300 0.148 0.000 2.494 28 W HA 0.330 4.990 4.660 -0.000 0.000 0.286 28 W C 0.785 177.392 176.519 0.147 0.000 1.218 28 W CA -0.514 56.930 57.345 0.166 0.000 1.313 28 W CB -0.370 29.083 29.460 -0.012 0.000 1.105 28 W HN -0.123 nan 8.180 nan 0.000 0.561 29 I N 1.201 121.922 120.570 0.252 0.000 2.297 29 I HA 0.049 4.218 4.170 -0.001 0.000 0.291 29 I C 1.148 177.323 176.117 0.098 0.000 1.033 29 I CA -0.321 61.018 61.300 0.065 0.000 1.253 29 I CB 0.987 38.835 38.000 -0.253 0.000 1.396 29 I HN -0.228 nan 8.210 nan 0.000 0.476 30 I N 5.330 125.911 120.570 0.019 0.000 2.233 30 I HA -0.022 4.148 4.170 -0.001 0.000 0.243 30 I C 1.072 177.229 176.117 0.067 0.000 1.093 30 I CA 0.853 62.154 61.300 0.003 0.000 1.380 30 I CB 0.061 37.946 38.000 -0.192 0.000 1.067 30 I HN 0.660 nan 8.210 nan 0.000 0.413 31 A N 0.182 123.042 122.820 0.066 0.000 2.566 31 A HA 0.607 4.926 4.320 -0.001 0.000 0.297 31 A C -2.697 174.973 177.584 0.143 0.000 1.059 31 A CA -1.039 51.069 52.037 0.118 0.000 0.691 31 A CB 0.900 19.946 19.000 0.077 0.000 1.282 31 A HN -0.170 nan 8.150 nan 0.000 0.401 32 P HA 0.229 nan 4.420 nan 0.000 0.277 32 P C 0.891 178.419 177.300 0.380 0.000 1.271 32 P CA 0.128 63.391 63.100 0.272 0.000 0.795 32 P CB 1.084 32.956 31.700 0.286 0.000 1.101 33 S N -1.209 114.680 115.700 0.315 0.000 2.481 33 S HA 0.238 4.707 4.470 -0.001 0.000 0.231 33 S C 0.989 175.751 174.600 0.270 0.000 0.996 33 S CA 0.686 59.081 58.200 0.324 0.000 0.942 33 S CB -0.899 62.440 63.200 0.232 0.000 0.768 33 S HN 0.871 nan 8.310 nan 0.000 0.520 34 G N -0.276 108.613 108.800 0.149 0.000 2.342 34 G HA2 0.496 4.456 3.960 -0.001 0.000 0.297 34 G HA3 0.496 4.456 3.960 -0.001 0.000 0.297 34 G C -1.729 173.020 174.900 -0.251 0.000 1.313 34 G CA -0.404 44.415 45.100 -0.468 0.000 0.830 34 G HN 0.842 nan 8.290 nan 0.000 0.506 35 Y N -2.047 117.629 120.300 -1.040 0.000 2.741 35 Y HA 0.708 5.257 4.550 -0.001 0.000 0.339 35 Y C -1.433 174.175 175.900 -0.487 0.000 1.226 35 Y CA -1.549 56.325 58.100 -0.377 0.000 1.072 35 Y CB 0.586 38.973 38.460 -0.122 0.000 1.331 35 Y HN 0.620 nan 8.280 nan 0.000 0.453 36 H N 1.849 120.840 119.070 -0.132 0.000 2.969 36 H HA 0.621 5.176 4.556 -0.001 0.000 0.269 36 H C 0.612 175.792 175.328 -0.246 0.000 1.223 36 H CA 0.517 56.461 56.048 -0.174 0.000 1.400 36 H CB 1.399 31.205 29.762 0.072 0.000 1.500 36 H HN 0.862 nan 8.280 nan 0.000 0.486 37 A N 3.312 125.809 122.820 -0.539 0.000 1.975 37 A HA -0.033 4.287 4.320 -0.001 0.000 0.215 37 A C 0.702 178.343 177.584 0.095 0.000 1.170 37 A CA 0.114 52.005 52.037 -0.242 0.000 0.656 37 A CB -0.062 18.698 19.000 -0.399 0.000 0.821 37 A HN 0.841 nan 8.150 nan 0.000 0.449 38 N N -2.388 116.415 118.700 0.172 0.000 6.114 38 N HA -0.188 4.552 4.740 -0.001 0.000 0.393 38 N C -0.482 175.226 175.510 0.331 0.000 0.998 38 N CA 1.734 54.945 53.050 0.269 0.000 2.178 38 N CB -0.955 37.622 38.487 0.149 0.000 0.678 38 N HN 0.939 nan 8.380 nan 0.000 0.598 39 Y N -3.760 116.585 120.300 0.075 0.000 2.638 39 Y HA 0.710 5.259 4.550 -0.001 0.000 0.335 39 Y C -0.943 174.964 175.900 0.011 0.000 1.155 39 Y CA -1.323 56.788 58.100 0.019 0.000 1.046 39 Y CB 0.736 39.161 38.460 -0.058 0.000 1.303 39 Y HN 0.653 nan 8.280 nan 0.000 0.460 40 c N 2.041 120.693 118.600 0.087 0.000 2.330 40 c HA 0.709 5.278 4.570 -0.001 0.000 0.344 40 c C -0.252 173.873 174.090 0.059 0.000 1.273 40 c CA -0.149 56.182 56.329 0.004 0.000 1.879 40 c CB 0.056 42.593 42.510 0.044 0.000 2.376 40 c HN 0.825 nan 8.230 nan 0.000 0.534 41 E N 0.884 121.067 120.200 -0.028 0.000 2.372 41 E HA 0.603 4.953 4.350 -0.001 0.000 0.279 41 E C -0.458 176.141 176.600 -0.002 0.000 0.946 41 E CA -0.133 56.285 56.400 0.030 0.000 0.769 41 E CB 2.288 32.036 29.700 0.080 0.000 1.230 41 E HN 1.130 nan 8.360 nan 0.000 0.442 42 G N 2.081 110.890 108.800 0.016 0.000 2.351 42 G HA2 0.024 3.983 3.960 -0.001 0.000 0.353 42 G HA3 0.024 3.983 3.960 -0.001 0.000 0.353 42 G C -1.474 173.431 174.900 0.009 0.000 1.358 42 G CA -1.015 44.088 45.100 0.006 0.000 0.995 42 G HN 0.419 nan 8.290 nan 0.000 0.611 43 E N -0.788 119.413 120.200 0.003 0.000 2.338 43 E HA 0.567 4.916 4.350 -0.001 0.000 0.272 43 E C 0.180 176.783 176.600 0.003 0.000 1.029 43 E CA -0.009 56.392 56.400 0.002 0.000 0.872 43 E CB 0.944 30.640 29.700 -0.007 0.000 1.015 43 E HN 0.680 nan 8.360 nan 0.000 0.417 44 c N 4.111 122.716 118.600 0.008 0.000 2.505 44 c HA 0.584 5.154 4.570 -0.001 0.000 0.358 44 c C -2.085 172.007 174.090 0.004 0.000 1.226 44 c CA -1.565 54.771 56.329 0.012 0.000 1.900 44 c CB 0.921 43.447 42.510 0.026 0.000 2.306 44 c HN 0.659 nan 8.230 nan 0.000 0.512 45 P HA 0.277 nan 4.420 nan 0.000 0.271 45 P C -0.498 176.802 177.300 0.000 0.000 1.216 45 P CA 0.304 63.400 63.100 -0.006 0.000 0.776 45 P CB 0.669 32.367 31.700 -0.002 0.000 0.881 46 S N 0.624 116.307 115.700 -0.027 0.000 2.998 46 S HA 0.284 4.754 4.470 -0.001 0.000 0.323 46 S C 1.270 175.853 174.600 -0.029 0.000 1.141 46 S CA -0.474 57.719 58.200 -0.012 0.000 0.873 46 S CB 0.289 63.458 63.200 -0.052 0.000 1.315 46 S HN 0.623 nan 8.310 nan 0.000 0.637 47 H N 0.302 119.374 119.070 0.003 0.000 2.457 47 H HA 0.208 4.763 4.556 -0.001 0.000 0.294 47 H C 0.536 175.861 175.328 -0.005 0.000 1.064 47 H CA 0.455 56.502 56.048 -0.003 0.000 1.330 47 H CB -0.731 29.031 29.762 -0.001 0.000 1.395 47 H HN 0.476 nan 8.280 nan 0.000 0.541 48 I N 2.459 122.739 120.570 -0.483 0.000 2.598 48 I HA 0.067 4.237 4.170 -0.001 0.000 0.284 48 I C 0.730 176.774 176.117 -0.122 0.000 1.140 48 I CA -0.069 61.065 61.300 -0.277 0.000 1.420 48 I CB 0.674 38.492 38.000 -0.302 0.000 1.387 48 I HN 0.209 nan 8.210 nan 0.000 0.553 49 A N 5.826 128.607 122.820 -0.065 0.000 2.491 49 A HA 0.526 4.846 4.320 -0.001 0.000 0.261 49 A C 0.551 178.111 177.584 -0.040 0.000 1.101 49 A CA 0.114 52.128 52.037 -0.039 0.000 0.772 49 A CB -0.277 18.710 19.000 -0.022 0.000 1.043 49 A HN 0.899 nan 8.150 nan 0.000 0.501 50 G N 0.415 109.194 108.800 -0.035 0.000 2.498 50 G HA2 0.639 4.598 3.960 -0.001 0.000 0.312 50 G HA3 0.639 4.598 3.960 -0.001 0.000 0.312 50 G C -0.417 174.469 174.900 -0.022 0.000 1.230 50 G CA 0.099 45.181 45.100 -0.030 0.000 0.968 50 G HN 0.911 nan 8.290 nan 0.000 0.481 54 S N -0.713 114.984 115.700 -0.006 0.000 2.554 54 S HA 0.605 5.075 4.470 -0.001 0.000 0.278 54 S C 0.523 175.125 174.600 0.003 0.000 1.242 54 S CA -0.135 58.065 58.200 0.001 0.000 1.051 54 S CB 1.260 64.463 63.200 0.006 0.000 0.986 54 S HN 1.007 nan 8.310 nan 0.000 0.502 55 S N 5.030 120.735 115.700 0.007 0.000 2.411 55 S HA 0.365 4.834 4.470 -0.001 0.000 0.304 55 S C -0.154 174.457 174.600 0.019 0.000 1.098 55 S CA -0.729 57.477 58.200 0.010 0.000 1.068 55 S CB -0.708 62.499 63.200 0.011 0.000 1.032 55 S HN 0.598 nan 8.310 nan 0.000 0.511 56 L N 4.526 125.759 121.223 0.017 0.000 2.417 56 L HA 0.307 4.647 4.340 -0.001 0.000 0.268 56 L C 1.237 178.135 176.870 0.047 0.000 1.158 56 L CA -0.657 54.202 54.840 0.030 0.000 0.819 56 L CB 0.816 42.883 42.059 0.015 0.000 1.112 56 L HN 0.732 nan 8.230 nan 0.000 0.458 57 S N 1.620 117.368 115.700 0.080 0.000 2.606 57 S HA 0.010 4.479 4.470 -0.001 0.000 0.257 57 S C 0.999 175.693 174.600 0.156 0.000 1.327 57 S CA -0.232 58.043 58.200 0.125 0.000 0.984 57 S CB 0.304 63.592 63.200 0.147 0.000 0.941 57 S HN 0.569 nan 8.310 nan 0.000 0.576 58 F N 0.919 120.897 119.950 0.047 0.000 2.065 58 F HA -0.229 4.298 4.527 -0.001 0.000 0.298 58 F C 2.784 178.607 175.800 0.038 0.000 1.112 58 F CA 2.438 60.459 58.000 0.034 0.000 1.212 58 F CB -0.357 38.666 39.000 0.038 0.000 0.975 58 F HN 0.894 nan 8.300 nan 0.000 0.476 59 H N -0.610 118.662 119.070 0.337 0.000 2.389 59 H HA -0.100 4.456 4.556 -0.001 0.000 0.299 59 H C 2.158 177.547 175.328 0.101 0.000 1.081 59 H CA 1.741 57.923 56.048 0.223 0.000 1.345 59 H CB -0.141 29.710 29.762 0.148 0.000 1.393 59 H HN 0.267 nan 8.280 nan 0.000 0.520 60 S N -0.398 115.389 115.700 0.146 0.000 2.428 60 S HA -0.082 4.387 4.470 -0.001 0.000 0.230 60 S C 2.096 176.678 174.600 -0.031 0.000 1.014 60 S CA 1.251 59.490 58.200 0.066 0.000 0.957 60 S CB -0.102 63.159 63.200 0.102 0.000 0.784 60 S HN 0.506 nan 8.310 nan 0.000 0.499 61 T N 1.954 116.470 114.554 -0.063 0.000 2.777 61 T HA -0.020 4.330 4.350 -0.001 0.000 0.266 61 T C 1.959 176.565 174.700 -0.157 0.000 1.040 61 T CA 0.951 62.977 62.100 -0.123 0.000 1.141 61 T CB -0.352 68.400 68.868 -0.193 0.000 0.868 61 T HN 0.176 nan 8.240 nan 0.000 0.444 62 V N 1.950 121.741 119.914 -0.204 0.000 2.287 62 V HA -0.154 3.966 4.120 -0.001 0.000 0.248 62 V C 2.505 178.540 176.094 -0.098 0.000 1.053 62 V CA 1.280 63.480 62.300 -0.168 0.000 1.027 62 V CB -0.569 31.155 31.823 -0.165 0.000 0.646 62 V HN 0.405 nan 8.190 nan 0.000 0.447 63 I N 0.533 120.968 120.570 -0.225 0.000 2.142 63 I HA -0.222 3.948 4.170 -0.001 0.000 0.240 63 I C 2.383 178.449 176.117 -0.085 0.000 1.078 63 I CA 1.771 62.926 61.300 -0.241 0.000 1.343 63 I CB -1.722 36.182 38.000 -0.159 0.000 1.046 63 I HN 0.382 nan 8.210 nan 0.000 0.405 64 N N 0.510 119.186 118.700 -0.040 0.000 2.137 64 N HA -0.272 4.468 4.740 -0.001 0.000 0.190 64 N C 1.967 177.450 175.510 -0.045 0.000 1.017 64 N CA 1.704 54.745 53.050 -0.014 0.000 0.859 64 N CB -0.431 38.047 38.487 -0.015 0.000 1.002 64 N HN 0.493 nan 8.380 nan 0.000 0.428 65 H N -1.241 117.717 119.070 -0.186 0.000 2.353 65 H HA -0.170 4.385 4.556 -0.001 0.000 0.298 65 H C 1.469 176.582 175.328 -0.358 0.000 1.103 65 H CA 2.218 58.077 56.048 -0.315 0.000 1.293 65 H CB -0.327 29.141 29.762 -0.490 0.000 1.372 65 H HN 0.372 nan 8.280 nan 0.000 0.501 66 Y N -0.158 120.047 120.300 -0.157 0.000 2.286 66 Y HA -0.023 4.527 4.550 -0.001 0.000 0.293 66 Y C 2.940 178.852 175.900 0.020 0.000 1.124 66 Y CA 1.058 59.066 58.100 -0.154 0.000 1.178 66 Y CB -0.213 37.993 38.460 -0.424 0.000 1.010 66 Y HN 0.138 nan 8.280 nan 0.000 0.536 67 R N 0.604 121.201 120.500 0.161 0.000 2.096 67 R HA -0.221 4.118 4.340 -0.001 0.000 0.240 67 R C 1.813 178.164 176.300 0.085 0.000 1.139 67 R CA 2.101 58.311 56.100 0.184 0.000 0.952 67 R CB -0.388 29.998 30.300 0.144 0.000 0.854 67 R HN 0.306 nan 8.270 nan 0.000 0.436 68 M N -0.302 119.290 119.600 -0.013 0.000 2.619 68 M HA -0.015 4.465 4.480 -0.001 0.000 0.251 68 M C 0.936 177.190 176.300 -0.076 0.000 1.106 68 M CA 1.132 56.404 55.300 -0.046 0.000 1.086 68 M CB 0.405 32.956 32.600 -0.083 0.000 1.465 68 M HN 0.051 nan 8.290 nan 0.000 0.506 69 R N -0.465 119.983 120.500 -0.086 0.000 2.652 69 R HA 0.242 4.582 4.340 -0.001 0.000 0.372 69 R C 0.739 177.069 176.300 0.050 0.000 1.104 69 R CA 0.107 56.164 56.100 -0.071 0.000 1.072 69 R CB 0.463 30.636 30.300 -0.212 0.000 1.367 69 R HN 0.394 nan 8.270 nan 0.000 0.577 70 G N 0.931 109.779 108.800 0.080 0.000 2.179 70 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.257 70 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.257 70 G C -0.217 174.768 174.900 0.141 0.000 1.010 70 G CA 0.179 45.332 45.100 0.088 0.000 0.736 70 G HN 0.487 nan 8.290 nan 0.000 0.513 71 H N 0.733 119.906 119.070 0.171 0.000 2.580 71 H HA 0.575 5.131 4.556 -0.001 0.000 0.322 71 H C 0.164 175.634 175.328 0.236 0.000 1.082 71 H CA 0.425 56.629 56.048 0.260 0.000 1.383 71 H CB 1.102 31.144 29.762 0.467 0.000 1.450 71 H HN 0.179 nan 8.280 nan 0.000 0.505 72 S N 5.369 121.140 115.700 0.118 0.000 2.616 72 S HA 0.166 4.635 4.470 -0.001 0.000 0.277 72 S C -1.360 173.035 174.600 -0.342 0.000 1.234 72 S CA -1.166 56.996 58.200 -0.063 0.000 1.028 72 S CB 1.546 64.687 63.200 -0.098 0.000 0.988 72 S HN 0.659 nan 8.310 nan 0.000 0.522 73 P HA 0.087 nan 4.420 nan 0.000 0.245 73 P C 0.755 177.896 177.300 -0.265 0.000 1.206 73 P CA 0.433 63.311 63.100 -0.370 0.000 0.781 73 P CB -0.058 31.451 31.700 -0.317 0.000 0.994 74 F N 1.955 121.967 119.950 0.103 0.000 2.120 74 F HA -0.162 4.365 4.527 -0.001 0.000 0.300 74 F C 2.634 178.486 175.800 0.087 0.000 1.095 74 F CA 1.183 59.242 58.000 0.099 0.000 1.249 74 F CB -2.070 37.006 39.000 0.126 0.000 0.995 74 F HN -0.037 nan 8.300 nan 0.000 0.480 75 A N -0.090 122.882 122.820 0.253 0.000 1.997 75 A HA -0.219 4.101 4.320 -0.001 0.000 0.221 75 A C 1.736 179.376 177.584 0.093 0.000 1.172 75 A CA 2.148 54.278 52.037 0.155 0.000 0.645 75 A CB -0.614 18.454 19.000 0.114 0.000 0.813 75 A HN 0.527 nan 8.150 nan 0.000 0.454 76 N N -1.252 117.489 118.700 0.069 0.000 2.241 76 N HA 0.247 4.987 4.740 -0.001 0.000 0.238 76 N C -0.895 174.641 175.510 0.044 0.000 1.244 76 N CA -0.020 53.055 53.050 0.041 0.000 0.880 76 N CB 0.793 39.288 38.487 0.013 0.000 1.179 76 N HN 0.310 nan 8.380 nan 0.000 0.513 77 L N 1.883 123.149 121.223 0.072 0.000 2.297 77 L HA 0.294 4.633 4.340 -0.001 0.000 0.277 77 L C 0.524 177.453 176.870 0.098 0.000 1.040 77 L CA -0.351 54.536 54.840 0.079 0.000 0.867 77 L CB 1.154 43.268 42.059 0.093 0.000 1.244 77 L HN -0.141 nan 8.230 nan 0.000 0.433 78 K N 1.406 121.854 120.400 0.079 0.000 2.336 78 K HA 0.054 4.374 4.320 -0.001 0.000 0.262 78 K C 0.298 176.947 176.600 0.081 0.000 0.992 78 K CA 0.014 56.349 56.287 0.081 0.000 0.927 78 K CB 0.831 33.372 32.500 0.068 0.000 0.956 78 K HN 0.377 nan 8.250 nan 0.000 0.495 79 S N 1.798 117.544 115.700 0.076 0.000 2.499 79 S HA 0.199 4.669 4.470 -0.001 0.000 0.275 79 S C -0.702 173.933 174.600 0.059 0.000 1.257 79 S CA -0.941 57.302 58.200 0.071 0.000 1.050 79 S CB -0.160 63.077 63.200 0.062 0.000 0.937 79 S HN 0.542 nan 8.310 nan 0.000 0.490 80 C N 4.186 123.522 119.300 0.061 0.000 2.366 80 C HA 0.517 4.976 4.460 -0.001 0.000 0.345 80 C C 0.756 175.776 174.990 0.050 0.000 1.209 80 C CA -1.154 57.895 59.018 0.052 0.000 2.050 80 C CB 0.293 28.065 27.740 0.053 0.000 2.359 80 C HN 0.938 nan 8.230 nan 0.000 0.527 81 c N 4.681 123.307 118.600 0.044 0.000 2.482 81 c HA 0.687 5.256 4.570 -0.001 0.000 0.378 81 c C 0.171 174.290 174.090 0.049 0.000 1.284 81 c CA 0.118 56.472 56.329 0.041 0.000 1.826 81 c CB -2.074 40.456 42.510 0.033 0.000 2.473 81 c HN 0.808 nan 8.230 nan 0.000 0.562 82 V N 3.943 123.887 119.914 0.050 0.000 3.159 82 V HA 0.720 4.839 4.120 -0.001 0.000 0.308 82 V C -2.895 173.230 176.094 0.052 0.000 1.190 82 V CA -2.459 59.874 62.300 0.055 0.000 1.037 82 V CB 1.481 33.337 31.823 0.056 0.000 1.060 82 V HN 0.582 nan 8.190 nan 0.000 0.437 83 P HA 0.226 nan 4.420 nan 0.000 0.264 83 P C 0.688 178.017 177.300 0.048 0.000 1.193 83 P CA 0.536 63.669 63.100 0.056 0.000 0.763 83 P CB 0.634 32.374 31.700 0.066 0.000 0.810 84 T N -0.171 114.409 114.554 0.043 0.000 2.990 84 T HA 0.174 4.524 4.350 -0.001 0.000 0.250 84 T C 0.387 175.108 174.700 0.035 0.000 1.041 84 T CA 0.218 62.341 62.100 0.038 0.000 1.010 84 T CB 0.275 69.166 68.868 0.039 0.000 1.003 84 T HN 0.293 nan 8.240 nan 0.000 0.499 85 K N 0.588 121.012 120.400 0.040 0.000 2.513 85 K HA 0.648 4.968 4.320 -0.001 0.000 0.251 85 K C -1.783 174.848 176.600 0.052 0.000 0.939 85 K CA -0.838 55.473 56.287 0.040 0.000 0.793 85 K CB 1.765 34.286 32.500 0.035 0.000 1.241 85 K HN 0.133 nan 8.250 nan 0.000 0.431 86 L N 3.294 124.549 121.223 0.054 0.000 2.279 86 L HA 0.699 5.039 4.340 -0.001 0.000 0.262 86 L C -0.382 176.525 176.870 0.061 0.000 1.019 86 L CA -1.142 53.739 54.840 0.069 0.000 0.823 86 L CB 2.078 44.182 42.059 0.074 0.000 1.358 86 L HN 0.721 nan 8.230 nan 0.000 0.432 87 R N 0.092 120.636 120.500 0.072 0.000 2.739 87 R HA 0.672 5.012 4.340 -0.001 0.000 0.271 87 R C -3.092 173.242 176.300 0.057 0.000 1.010 87 R CA -1.722 54.414 56.100 0.059 0.000 0.897 87 R CB 1.856 32.192 30.300 0.059 0.000 1.236 87 R HN 0.160 nan 8.270 nan 0.000 0.466 88 P HA 0.286 nan 4.420 nan 0.000 0.282 88 P C -1.027 176.284 177.300 0.018 0.000 1.287 88 P CA -0.630 62.485 63.100 0.025 0.000 0.792 88 P CB 0.870 32.582 31.700 0.019 0.000 1.163 89 M N -0.423 119.172 119.600 -0.008 0.000 2.520 89 M HA 0.305 4.785 4.480 -0.001 0.000 0.283 89 M C -0.607 175.691 176.300 -0.004 0.000 1.237 89 M CA -0.733 54.559 55.300 -0.014 0.000 0.885 89 M CB 2.313 34.865 32.600 -0.081 0.000 1.727 89 M HN 0.234 nan 8.290 nan 0.000 0.468 90 S N 4.144 119.854 115.700 0.017 0.000 2.505 90 S HA 0.550 5.019 4.470 -0.001 0.000 0.276 90 S C -0.707 173.917 174.600 0.040 0.000 1.274 90 S CA -0.333 57.885 58.200 0.029 0.000 1.053 90 S CB 0.262 63.479 63.200 0.029 0.000 0.919 90 S HN 0.648 nan 8.310 nan 0.000 0.490 91 M N 4.392 124.032 119.600 0.066 0.000 2.464 91 M HA 0.455 4.935 4.480 -0.001 0.000 0.308 91 M C -1.301 175.073 176.300 0.122 0.000 1.127 91 M CA -0.848 54.512 55.300 0.100 0.000 0.913 91 M CB 1.760 34.414 32.600 0.090 0.000 1.689 91 M HN 0.568 nan 8.290 nan 0.000 0.445 92 L N 4.710 125.974 121.223 0.068 0.000 2.287 92 L HA 0.611 4.950 4.340 -0.001 0.000 0.287 92 L C -1.310 175.542 176.870 -0.029 0.000 1.022 92 L CA -0.130 54.678 54.840 -0.053 0.000 0.814 92 L CB 0.684 42.696 42.059 -0.079 0.000 1.217 92 L HN 0.608 nan 8.230 nan 0.000 0.420 93 Y N 2.122 122.290 120.300 -0.222 0.000 2.638 93 Y HA 0.585 5.134 4.550 -0.001 0.000 0.335 93 Y C -1.739 173.966 175.900 -0.325 0.000 1.155 93 Y CA -1.646 56.304 58.100 -0.250 0.000 1.046 93 Y CB 0.683 39.061 38.460 -0.136 0.000 1.303 93 Y HN 0.407 nan 8.280 nan 0.000 0.460 94 Y N 2.340 122.685 120.300 0.074 0.000 2.304 94 Y HA 0.269 4.819 4.550 -0.001 0.000 0.328 94 Y C 0.512 176.378 175.900 -0.057 0.000 1.123 94 Y CA -0.342 57.722 58.100 -0.061 0.000 1.218 94 Y CB 0.778 39.190 38.460 -0.079 0.000 1.207 94 Y HN 0.775 nan 8.280 nan 0.000 0.495 95 D N 0.460 120.879 120.400 0.031 0.000 2.403 95 D HA -0.067 4.572 4.640 -0.001 0.000 0.278 95 D C 0.667 176.893 176.300 -0.123 0.000 1.230 95 D CA -0.133 53.853 54.000 -0.024 0.000 1.062 95 D CB 0.232 41.011 40.800 -0.035 0.000 1.119 95 D HN 0.639 nan 8.370 nan 0.000 0.557 96 D N -1.989 118.329 120.400 -0.135 0.000 2.323 96 D HA -0.004 4.635 4.640 -0.001 0.000 0.209 96 D C 1.372 177.606 176.300 -0.110 0.000 0.973 96 D CA 0.492 54.394 54.000 -0.163 0.000 0.874 96 D CB -0.430 40.284 40.800 -0.143 0.000 0.930 96 D HN 0.504 nan 8.370 nan 0.000 0.521 97 G N 0.515 109.269 108.800 -0.077 0.000 3.518 97 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.273 97 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.273 97 G C 0.299 175.174 174.900 -0.042 0.000 1.199 97 G CA -0.430 44.636 45.100 -0.056 0.000 0.899 97 G HN -0.023 nan 8.290 nan 0.000 0.533 98 Q N 0.167 119.941 119.800 -0.044 0.000 2.461 98 Q HA -0.184 4.156 4.340 -0.001 0.000 0.273 98 Q C -0.254 175.827 176.000 0.134 0.000 1.163 98 Q CA 0.788 56.596 55.803 0.010 0.000 0.929 98 Q CB -2.295 26.378 28.738 -0.109 0.000 1.334 98 Q HN 0.596 nan 8.270 nan 0.000 0.499 99 N N 0.593 119.333 118.700 0.068 0.000 2.509 99 N HA 0.377 5.116 4.740 -0.001 0.000 0.287 99 N C 0.523 176.005 175.510 -0.047 0.000 1.121 99 N CA -0.489 52.573 53.050 0.020 0.000 0.977 99 N CB 0.782 39.245 38.487 -0.040 0.000 1.167 99 N HN 0.165 nan 8.380 nan 0.000 0.476 100 I N 2.831 123.341 120.570 -0.099 0.000 2.436 100 I HA 0.090 4.260 4.170 -0.001 0.000 0.289 100 I C -0.049 175.888 176.117 -0.301 0.000 1.083 100 I CA 0.127 61.279 61.300 -0.245 0.000 1.372 100 I CB 0.172 38.062 38.000 -0.183 0.000 1.408 100 I HN 0.163 nan 8.210 nan 0.000 0.516 101 I N 7.233 127.503 120.570 -0.500 0.000 2.436 101 I HA 0.328 4.497 4.170 -0.001 0.000 0.289 101 I C -0.061 175.699 176.117 -0.594 0.000 1.010 101 I CA -0.749 60.193 61.300 -0.597 0.000 1.098 101 I CB 1.627 39.089 38.000 -0.896 0.000 1.266 101 I HN 0.554 nan 8.210 nan 0.000 0.434 102 K N 6.592 126.800 120.400 -0.320 0.000 2.265 102 K HA 0.552 4.871 4.320 -0.001 0.000 0.267 102 K C -1.040 175.505 176.600 -0.093 0.000 0.994 102 K CA -0.485 55.696 56.287 -0.176 0.000 0.860 102 K CB 1.595 34.032 32.500 -0.104 0.000 1.099 102 K HN 0.683 nan 8.250 nan 0.000 0.448 103 K N 3.020 123.435 120.400 0.025 0.000 2.527 103 K HA 0.202 4.521 4.320 -0.001 0.000 0.260 103 K C -1.605 175.051 176.600 0.093 0.000 0.937 103 K CA -0.799 55.540 56.287 0.086 0.000 0.826 103 K CB 1.477 34.083 32.500 0.177 0.000 1.359 103 K HN 0.549 nan 8.250 nan 0.000 0.434 104 D N 2.770 123.201 120.400 0.051 0.000 2.383 104 D HA 0.175 4.814 4.640 -0.001 0.000 0.252 104 D C -0.334 175.980 176.300 0.023 0.000 1.166 104 D CA 0.160 54.179 54.000 0.032 0.000 0.879 104 D CB 0.530 41.343 40.800 0.020 0.000 1.164 104 D HN 0.248 nan 8.370 nan 0.000 0.462 105 I N 3.268 123.838 120.570 0.001 0.000 2.355 105 I HA 0.130 4.300 4.170 -0.001 0.000 0.288 105 I C 0.618 176.726 176.117 -0.015 0.000 0.999 105 I CA -0.793 60.490 61.300 -0.028 0.000 1.163 105 I CB 1.076 39.029 38.000 -0.078 0.000 1.316 105 I HN 0.132 nan 8.210 nan 0.000 0.454 106 Q N 4.471 124.269 119.800 -0.004 0.000 2.396 106 Q HA 0.216 4.556 4.340 -0.001 0.000 0.221 106 Q C 0.307 176.325 176.000 0.030 0.000 1.025 106 Q CA -0.117 55.694 55.803 0.014 0.000 0.946 106 Q CB 0.491 29.237 28.738 0.014 0.000 1.224 106 Q HN 0.474 nan 8.270 nan 0.000 0.539 107 N N -0.444 118.285 118.700 0.048 0.000 2.735 107 N HA -0.198 4.541 4.740 -0.001 0.000 0.248 107 N C 0.294 175.870 175.510 0.110 0.000 1.083 107 N CA 0.874 53.968 53.050 0.073 0.000 0.703 107 N CB -0.961 37.565 38.487 0.064 0.000 1.005 107 N HN 0.572 nan 8.380 nan 0.000 0.550 108 M N -0.718 118.950 119.600 0.112 0.000 2.556 108 M HA 0.197 4.676 4.480 -0.001 0.000 0.264 108 M C 0.464 176.956 176.300 0.321 0.000 1.163 108 M CA 0.874 56.273 55.300 0.165 0.000 1.186 108 M CB 0.471 33.063 32.600 -0.014 0.000 1.321 108 M HN 0.041 nan 8.290 nan 0.000 0.485 109 I N 0.551 121.269 120.570 0.247 0.000 2.436 109 I HA 0.230 4.400 4.170 -0.001 0.000 0.289 109 I C -0.552 175.666 176.117 0.169 0.000 1.010 109 I CA -0.905 60.554 61.300 0.265 0.000 1.098 109 I CB 2.251 40.400 38.000 0.248 0.000 1.266 109 I HN -0.266 nan 8.210 nan 0.000 0.434 110 V N 5.689 125.696 119.914 0.154 0.000 2.485 110 V HA -0.021 4.099 4.120 -0.001 0.000 0.287 110 V C 1.049 177.196 176.094 0.090 0.000 1.022 110 V CA 0.400 62.766 62.300 0.110 0.000 1.067 110 V CB 0.843 32.726 31.823 0.100 0.000 0.967 110 V HN 0.802 nan 8.190 nan 0.000 0.479 111 E N 3.890 124.133 120.200 0.072 0.000 2.127 111 E HA 0.098 4.447 4.350 -0.001 0.000 0.191 111 E C 0.452 177.076 176.600 0.040 0.000 0.964 111 E CA 0.888 57.321 56.400 0.055 0.000 0.832 111 E CB 0.442 30.172 29.700 0.050 0.000 0.790 111 E HN 0.845 nan 8.360 nan 0.000 0.465 112 E N -1.173 119.051 120.200 0.039 0.000 2.340 112 E HA 0.454 4.804 4.350 -0.001 0.000 0.273 112 E C -1.450 175.168 176.600 0.030 0.000 0.891 112 E CA -0.782 55.636 56.400 0.029 0.000 0.757 112 E CB 2.112 31.829 29.700 0.028 0.000 1.231 112 E HN 0.022 nan 8.360 nan 0.000 0.439 113 c N 1.616 120.228 118.600 0.021 0.000 2.493 113 c HA 0.993 5.562 4.570 -0.001 0.000 0.326 113 c C 0.401 174.505 174.090 0.024 0.000 1.200 113 c CA -0.400 55.941 56.329 0.021 0.000 1.739 113 c CB 0.930 43.443 42.510 0.005 0.000 2.300 113 c HN 0.838 nan 8.230 nan 0.000 0.500 114 G N 0.315 109.134 108.800 0.032 0.000 2.623 114 G HA2 0.574 4.534 3.960 -0.001 0.000 0.290 114 G HA3 0.574 4.534 3.960 -0.001 0.000 0.290 114 G C -1.417 173.510 174.900 0.044 0.000 1.437 114 G CA -0.348 44.773 45.100 0.036 0.000 0.798 114 G HN 0.827 nan 8.290 nan 0.000 0.488 115 c N 0.992 119.620 118.600 0.046 0.000 2.463 115 c HA 0.748 5.318 4.570 -0.001 0.000 0.380 115 c C 1.368 175.502 174.090 0.073 0.000 1.264 115 c CA -0.281 56.079 56.329 0.053 0.000 2.161 115 c CB 0.311 42.846 42.510 0.043 0.000 2.515 115 c HN 0.935 nan 8.230 nan 0.000 0.565 116 S N 0.000 115.750 115.700 0.083 0.000 2.498 116 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 116 S CA 0.000 58.268 58.200 0.113 0.000 1.107 116 S CB 0.000 63.264 63.200 0.107 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517