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 1d7w_1_B DATA FIRST_RESID 1 DATA SEQUENCE cPEQDKYRTI TGMcNNRRSP TLGASNRAFV RWLPAEYEDG FSLPYGWTPG DATA SEQUENCE VKRNGFPVAL ARAVSNEIVR FPTDQLTPDQ ERSLMFMQWG QLLDHDLDFT DATA SEQUENCE PEPA 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.093 174.090 0.005 0.000 1.270 1 c CA 0.000 56.332 56.329 0.006 0.000 1.963 1 c CB 0.000 42.513 42.510 0.006 0.000 2.134 2 P HA 0.095 nan 4.420 nan 0.000 0.261 2 P C 1.006 178.306 177.300 0.001 0.000 1.183 2 P CA 0.397 63.499 63.100 0.004 0.000 0.761 2 P CB 0.650 32.354 31.700 0.006 0.000 0.785 3 E N 1.644 121.844 120.200 -0.001 0.000 2.187 3 E HA -0.245 4.106 4.350 0.000 0.000 0.199 3 E C 0.409 177.005 176.600 -0.007 0.000 1.004 3 E CA 1.227 57.626 56.400 -0.003 0.000 0.813 3 E CB 0.322 30.021 29.700 -0.003 0.000 0.736 3 E HN 0.550 nan 8.360 nan 0.000 0.468 4 Q N 0.001 119.796 119.800 -0.009 0.000 2.345 4 Q HA 0.192 4.532 4.340 0.000 0.000 0.275 4 Q C -1.789 174.199 176.000 -0.020 0.000 1.063 4 Q CA -0.753 55.040 55.803 -0.018 0.000 0.819 4 Q CB 1.736 30.462 28.738 -0.020 0.000 1.356 4 Q HN 0.025 nan 8.270 nan 0.000 0.418 5 D N 0.937 121.316 120.400 -0.036 0.000 2.837 5 D HA 0.425 5.065 4.640 0.000 0.000 0.294 5 D C -0.313 175.917 176.300 -0.116 0.000 1.158 5 D CA -0.530 53.443 54.000 -0.045 0.000 1.073 5 D CB 1.055 41.844 40.800 -0.018 0.000 1.419 5 D HN 0.547 nan 8.370 nan 0.000 0.584 6 K N -2.108 118.176 120.400 -0.194 0.000 2.603 6 K HA 0.239 4.560 4.320 0.000 0.000 0.205 6 K C -0.621 175.534 176.600 -0.742 0.000 1.500 6 K CA 0.049 56.028 56.287 -0.514 0.000 1.059 6 K CB 0.855 32.936 32.500 -0.699 0.000 1.416 6 K HN 0.287 nan 8.250 nan 0.000 0.562 7 Y N 0.888 121.193 120.300 0.009 0.000 2.638 7 Y HA 0.423 4.973 4.550 0.001 0.000 0.339 7 Y C -0.317 175.589 175.900 0.009 0.000 1.084 7 Y CA -1.482 56.623 58.100 0.010 0.000 1.068 7 Y CB 0.909 39.374 38.460 0.009 0.000 1.294 7 Y HN -0.305 nan 8.280 nan 0.000 0.480 8 R N 0.626 121.242 120.500 0.193 0.000 2.623 8 R HA 0.245 4.586 4.340 0.000 0.000 0.271 8 R C 0.053 176.410 176.300 0.095 0.000 1.043 8 R CA 0.043 56.207 56.100 0.107 0.000 1.083 8 R CB 0.229 30.578 30.300 0.082 0.000 0.974 8 R HN 0.778 nan 8.270 nan 0.000 0.436 9 T N -0.640 113.951 114.554 0.062 0.000 2.860 9 T HA 0.102 4.452 4.350 0.000 0.000 0.299 9 T C 1.576 176.295 174.700 0.032 0.000 1.045 9 T CA -0.855 61.272 62.100 0.045 0.000 1.071 9 T CB 0.662 69.548 68.868 0.031 0.000 0.985 9 T HN 0.321 nan 8.240 nan 0.000 0.537 10 I N 1.866 122.448 120.570 0.020 0.000 2.394 10 I HA -0.093 4.077 4.170 0.000 0.000 0.251 10 I C 2.711 178.831 176.117 0.006 0.000 1.136 10 I CA 1.811 63.116 61.300 0.009 0.000 1.425 10 I CB -1.446 36.554 38.000 0.000 0.000 1.079 10 I HN 0.986 nan 8.210 nan 0.000 0.425 11 T N -2.742 111.816 114.554 0.006 0.000 3.065 11 T HA 0.254 4.604 4.350 0.000 0.000 0.252 11 T C 1.596 176.298 174.700 0.002 0.000 1.099 11 T CA 0.715 62.815 62.100 0.001 0.000 1.063 11 T CB 0.407 69.273 68.868 -0.003 0.000 0.948 11 T HN 0.436 nan 8.240 nan 0.000 0.506 12 G N 1.206 110.013 108.800 0.011 0.000 2.217 12 G HA2 -0.294 3.666 3.960 0.000 0.000 0.246 12 G HA3 -0.294 3.666 3.960 0.000 0.000 0.246 12 G C 0.039 174.946 174.900 0.011 0.000 0.990 12 G CA 0.172 45.280 45.100 0.013 0.000 0.627 12 G HN 0.795 nan 8.290 nan 0.000 0.522 13 M N 0.821 120.426 119.600 0.008 0.000 2.245 13 M HA 0.424 4.905 4.480 0.000 0.000 0.335 13 M C 1.617 177.924 176.300 0.012 0.000 1.155 13 M CA 1.417 56.721 55.300 0.006 0.000 1.055 13 M CB -0.005 32.598 32.600 0.004 0.000 1.670 13 M HN 1.054 nan 8.290 nan 0.000 0.447 14 c N 2.482 121.088 118.600 0.011 0.000 4.784 14 c HA -0.200 4.370 4.570 0.000 0.000 0.261 14 c C 2.060 176.159 174.090 0.015 0.000 1.492 14 c CA 0.737 57.073 56.329 0.012 0.000 1.622 14 c CB -3.345 39.172 42.510 0.012 0.000 1.855 14 c HN 1.058 nan 8.230 nan 0.000 0.662 15 N N 1.796 120.507 118.700 0.018 0.000 2.058 15 N HA -0.117 4.623 4.740 0.000 0.000 0.191 15 N C 0.452 175.973 175.510 0.019 0.000 1.037 15 N CA 1.494 54.557 53.050 0.021 0.000 0.848 15 N CB -0.186 38.316 38.487 0.025 0.000 1.021 15 N HN 0.807 nan 8.380 nan 0.000 0.422 16 N N 0.823 119.534 118.700 0.019 0.000 2.419 16 N HA 0.076 4.816 4.740 0.000 0.000 0.264 16 N C 0.636 176.154 175.510 0.014 0.000 1.031 16 N CA -0.099 52.962 53.050 0.018 0.000 0.951 16 N CB 0.843 39.343 38.487 0.022 0.000 1.101 16 N HN 0.192 nan 8.380 nan 0.000 0.488 17 R N 2.629 123.136 120.500 0.012 0.000 2.093 17 R HA 0.092 4.432 4.340 0.000 0.000 0.224 17 R C 1.839 178.144 176.300 0.009 0.000 1.101 17 R CA 0.832 56.937 56.100 0.009 0.000 0.979 17 R CB 0.212 30.516 30.300 0.007 0.000 0.877 17 R HN 0.530 nan 8.270 nan 0.000 0.441 18 R N -0.329 120.177 120.500 0.010 0.000 2.115 18 R HA 0.018 4.358 4.340 0.000 0.000 0.230 18 R C 0.588 176.895 176.300 0.011 0.000 1.111 18 R CA 0.885 56.991 56.100 0.010 0.000 0.976 18 R CB 0.100 30.407 30.300 0.011 0.000 0.870 18 R HN -0.073 nan 8.270 nan 0.000 0.445 19 S N -0.141 115.567 115.700 0.013 0.000 2.279 19 S HA 0.282 4.752 4.470 0.000 0.000 0.176 19 S C -2.228 172.378 174.600 0.011 0.000 1.554 19 S CA -1.558 56.649 58.200 0.013 0.000 1.242 19 S CB 1.184 64.394 63.200 0.017 0.000 1.163 19 S HN -0.106 nan 8.310 nan 0.000 0.449 20 P HA -0.115 nan 4.420 nan 0.000 0.220 20 P C 1.395 178.697 177.300 0.003 0.000 1.144 20 P CA 1.289 64.393 63.100 0.006 0.000 0.800 20 P CB -0.024 31.678 31.700 0.004 0.000 0.772 21 T N -4.822 109.732 114.554 0.000 0.000 3.060 21 T HA 0.126 4.476 4.350 0.000 0.000 0.249 21 T C 0.662 175.358 174.700 -0.008 0.000 1.079 21 T CA -0.122 61.974 62.100 -0.008 0.000 1.013 21 T CB -0.788 68.071 68.868 -0.015 0.000 0.975 21 T HN -0.056 nan 8.240 nan 0.000 0.518 22 L N 2.208 123.433 121.223 0.004 0.000 2.562 22 L HA 0.410 4.751 4.340 0.000 0.000 0.271 22 L C 1.657 178.534 176.870 0.011 0.000 1.167 22 L CA 0.908 55.754 54.840 0.011 0.000 0.917 22 L CB -0.186 41.888 42.059 0.025 0.000 1.187 22 L HN 0.591 nan 8.230 nan 0.000 0.482 23 G N 2.198 111.000 108.800 0.003 0.000 2.195 23 G HA2 -0.249 3.711 3.960 0.000 0.000 0.246 23 G HA3 -0.249 3.711 3.960 0.000 0.000 0.246 23 G C 0.396 175.292 174.900 -0.008 0.000 0.984 23 G CA -0.022 45.081 45.100 0.006 0.000 0.633 23 G HN 0.901 nan 8.290 nan 0.000 0.525 24 A N 0.452 123.262 122.820 -0.017 0.000 2.332 24 A HA 0.760 5.080 4.320 0.000 0.000 0.258 24 A C 1.081 178.639 177.584 -0.044 0.000 1.087 24 A CA 0.950 52.974 52.037 -0.021 0.000 0.802 24 A CB 0.408 19.397 19.000 -0.017 0.000 1.042 24 A HN 1.967 nan 8.150 nan 0.000 0.489 25 S N 1.443 117.121 115.700 -0.037 0.000 2.579 25 S HA 0.227 4.698 4.470 0.000 0.000 0.275 25 S C 0.283 174.845 174.600 -0.063 0.000 1.345 25 S CA -0.036 58.135 58.200 -0.048 0.000 1.031 25 S CB 0.147 63.333 63.200 -0.024 0.000 0.892 25 S HN 0.812 nan 8.310 nan 0.000 0.529 26 N N 1.014 119.664 118.700 -0.084 0.000 2.738 26 N HA -0.123 4.618 4.740 0.000 0.000 0.249 26 N C -0.944 174.499 175.510 -0.112 0.000 1.047 26 N CA 0.713 53.709 53.050 -0.091 0.000 0.707 26 N CB -0.771 37.685 38.487 -0.051 0.000 0.937 26 N HN 0.601 nan 8.380 nan 0.000 0.545 27 R N -0.257 120.143 120.500 -0.167 0.000 2.854 27 R HA 0.700 5.040 4.340 0.000 0.000 0.271 27 R C 0.015 176.160 176.300 -0.260 0.000 0.994 27 R CA -0.602 55.400 56.100 -0.163 0.000 0.945 27 R CB 1.134 31.360 30.300 -0.123 0.000 1.194 27 R HN 0.178 nan 8.270 nan 0.000 0.476 28 A N 2.025 124.734 122.820 -0.185 0.000 2.462 28 A HA 0.388 4.708 4.320 0.000 0.000 0.243 28 A C -0.246 177.208 177.584 -0.216 0.000 1.076 28 A CA -0.132 51.792 52.037 -0.187 0.000 0.773 28 A CB -0.192 18.775 19.000 -0.056 0.000 1.010 28 A HN 0.495 nan 8.150 nan 0.000 0.493 29 F N 1.003 120.919 119.950 -0.055 0.000 2.586 29 F HA 0.225 4.752 4.527 0.001 0.000 0.344 29 F C 1.052 176.806 175.800 -0.077 0.000 1.188 29 F CA 0.660 58.609 58.000 -0.085 0.000 1.359 29 F CB 0.529 39.457 39.000 -0.120 0.000 1.129 29 F HN 0.377 nan 8.300 nan 0.000 0.609 30 V N 4.066 124.036 119.914 0.094 0.000 2.732 30 V HA 0.323 4.443 4.120 0.000 0.000 0.297 30 V C -0.054 176.036 176.094 -0.007 0.000 1.060 30 V CA -0.835 61.494 62.300 0.048 0.000 1.038 30 V CB 0.907 32.773 31.823 0.071 0.000 1.003 30 V HN 0.530 nan 8.190 nan 0.000 0.481 31 R N 5.395 125.930 120.500 0.059 0.000 2.207 31 R HA 0.166 4.506 4.340 0.000 0.000 0.334 31 R C 0.161 176.582 176.300 0.202 0.000 1.013 31 R CA -0.245 55.893 56.100 0.063 0.000 0.858 31 R CB 0.911 31.257 30.300 0.077 0.000 1.094 31 R HN 0.876 nan 8.270 nan 0.000 0.457 32 W N 2.255 123.567 121.300 0.020 0.000 2.518 32 W HA 0.130 4.789 4.660 -0.001 0.000 0.273 32 W C 0.439 176.962 176.519 0.008 0.000 1.247 32 W CA 0.305 57.659 57.345 0.014 0.000 1.288 32 W CB 0.020 29.485 29.460 0.008 0.000 1.107 32 W HN 0.282 nan 8.180 nan 0.000 0.586 33 L N -0.280 121.071 121.223 0.213 0.000 2.371 33 L HA 0.364 4.704 4.340 0.000 0.000 0.262 33 L C -2.136 174.779 176.870 0.075 0.000 1.006 33 L CA -2.119 52.792 54.840 0.120 0.000 0.818 33 L CB 1.903 44.017 42.059 0.092 0.000 1.354 33 L HN -0.507 nan 8.230 nan 0.000 0.415 34 P HA 0.093 nan 4.420 nan 0.000 0.265 34 P C -0.632 176.677 177.300 0.014 0.000 1.193 34 P CA -0.122 63.008 63.100 0.049 0.000 0.765 34 P CB 0.648 32.380 31.700 0.053 0.000 0.823 35 A N 3.240 126.057 122.820 -0.005 0.000 2.466 35 A HA 0.105 4.426 4.320 0.000 0.000 0.238 35 A C 0.172 177.675 177.584 -0.135 0.000 1.074 35 A CA 0.031 51.990 52.037 -0.129 0.000 0.774 35 A CB -0.001 18.897 19.000 -0.170 0.000 1.015 35 A HN 0.577 nan 8.150 nan 0.000 0.498 36 E N 0.833 120.872 120.200 -0.268 0.000 2.346 36 E HA 0.368 4.718 4.350 0.000 0.000 0.239 36 E C -1.764 174.688 176.600 -0.247 0.000 0.943 36 E CA 0.009 56.343 56.400 -0.109 0.000 0.751 36 E CB 0.953 30.673 29.700 0.035 0.000 1.241 36 E HN 0.613 nan 8.360 nan 0.000 0.423 37 Y N 0.565 120.794 120.300 -0.119 0.000 2.487 37 Y HA 0.119 4.669 4.550 -0.000 0.000 0.337 37 Y C 1.657 177.176 175.900 -0.634 0.000 1.076 37 Y CA -0.764 57.113 58.100 -0.372 0.000 1.115 37 Y CB 1.197 39.459 38.460 -0.330 0.000 1.235 37 Y HN 0.427 nan 8.280 nan 0.000 0.468 38 E N 0.684 120.415 120.200 -0.781 0.000 2.097 38 E HA -0.257 4.093 4.350 0.000 0.000 0.196 38 E C 0.573 176.995 176.600 -0.297 0.000 1.000 38 E CA 2.018 57.948 56.400 -0.783 0.000 0.804 38 E CB 0.107 29.508 29.700 -0.498 0.000 0.740 38 E HN 0.876 nan 8.360 nan 0.000 0.454 39 D N -2.328 117.883 120.400 -0.315 0.000 2.349 39 D HA 0.094 4.734 4.640 0.000 0.000 0.214 39 D C 1.211 177.437 176.300 -0.122 0.000 1.063 39 D CA 0.784 54.635 54.000 -0.248 0.000 0.847 39 D CB 0.636 41.159 40.800 -0.461 0.000 0.933 39 D HN 0.318 nan 8.370 nan 0.000 0.513 40 G N 0.308 109.063 108.800 -0.074 0.000 2.213 40 G HA2 -0.287 3.673 3.960 0.000 0.000 0.236 40 G HA3 -0.287 3.673 3.960 0.000 0.000 0.236 40 G C 0.551 175.590 174.900 0.233 0.000 0.991 40 G CA 0.302 45.474 45.100 0.119 0.000 0.629 40 G HN 0.543 nan 8.290 nan 0.000 0.517 41 F N -2.700 117.250 119.950 0.000 0.000 2.995 41 F HA 0.666 5.193 4.527 0.001 0.000 0.382 41 F C 1.057 176.541 175.800 -0.527 0.000 1.019 41 F CA 0.881 58.830 58.000 -0.086 0.000 1.078 41 F CB 0.077 39.023 39.000 -0.090 0.000 1.192 41 F HN 0.399 nan 8.300 nan 0.000 0.553 42 S N -0.244 114.664 115.700 -1.320 0.000 2.660 42 S HA 0.392 4.862 4.470 0.000 0.000 0.262 42 S C -0.159 173.752 174.600 -1.149 0.000 1.006 42 S CA -0.192 57.211 58.200 -1.328 0.000 1.174 42 S CB -0.362 62.365 63.200 -0.788 0.000 0.939 42 S HN 0.128 nan 8.310 nan 0.000 0.438 43 L N 4.570 125.243 121.223 -0.917 0.000 2.360 43 L HA 0.408 4.749 4.340 0.000 0.000 0.276 43 L C -2.278 174.395 176.870 -0.328 0.000 1.121 43 L CA -1.748 52.664 54.840 -0.713 0.000 0.845 43 L CB 0.685 42.331 42.059 -0.687 0.000 1.143 43 L HN 0.272 nan 8.230 nan 0.000 0.452 44 P HA 0.020 nan 4.420 nan 0.000 0.279 44 P C -0.907 176.419 177.300 0.043 0.000 1.239 44 P CA -0.299 62.836 63.100 0.058 0.000 0.789 44 P CB 0.476 32.261 31.700 0.142 0.000 0.933 45 Y N 1.129 121.503 120.300 0.123 0.000 2.717 45 Y HA 0.177 4.727 4.550 0.000 0.000 0.330 45 Y C 2.051 178.025 175.900 0.124 0.000 1.217 45 Y CA 1.940 60.102 58.100 0.103 0.000 1.506 45 Y CB -0.125 38.369 38.460 0.058 0.000 1.268 45 Y HN 0.816 nan 8.280 nan 0.000 0.561 46 G N 2.756 111.748 108.800 0.320 0.000 2.176 46 G HA2 -0.274 3.686 3.960 0.000 0.000 0.232 46 G HA3 -0.274 3.686 3.960 0.000 0.000 0.232 46 G C 0.876 175.887 174.900 0.185 0.000 0.986 46 G CA 0.207 45.432 45.100 0.208 0.000 0.643 46 G HN 0.813 nan 8.290 nan 0.000 0.522 47 W N 1.363 122.681 121.300 0.031 0.000 2.441 47 W HA 0.179 4.840 4.660 0.001 0.000 0.302 47 W C 0.031 176.549 176.519 -0.002 0.000 1.191 47 W CA 1.802 59.144 57.345 -0.004 0.000 1.327 47 W CB 0.047 29.480 29.460 -0.045 0.000 1.128 47 W HN 0.178 nan 8.180 nan 0.000 0.522 48 T N 3.091 117.787 114.554 0.236 0.000 2.743 48 T HA 0.271 4.621 4.350 0.000 0.000 0.292 48 T C -2.490 172.253 174.700 0.071 0.000 0.972 48 T CA -1.070 61.111 62.100 0.136 0.000 0.967 48 T CB 1.448 70.428 68.868 0.187 0.000 0.926 48 T HN -0.218 nan 8.240 nan 0.000 0.459 49 P HA 0.157 nan 4.420 nan 0.000 0.261 49 P C 1.165 178.484 177.300 0.032 0.000 1.173 49 P CA 1.018 64.125 63.100 0.010 0.000 0.760 49 P CB 0.262 31.952 31.700 -0.017 0.000 0.783 50 G N 1.467 110.288 108.800 0.035 0.000 2.267 50 G HA2 -0.255 3.705 3.960 0.000 0.000 0.257 50 G HA3 -0.255 3.705 3.960 0.000 0.000 0.257 50 G C 0.174 175.105 174.900 0.053 0.000 0.998 50 G CA 0.009 45.130 45.100 0.036 0.000 0.620 50 G HN 0.550 nan 8.290 nan 0.000 0.529 51 V N 2.952 122.913 119.914 0.079 0.000 2.405 51 V HA 0.319 4.439 4.120 0.000 0.000 0.264 51 V C 0.907 177.084 176.094 0.138 0.000 1.048 51 V CA 0.012 62.377 62.300 0.108 0.000 0.966 51 V CB 0.979 32.880 31.823 0.130 0.000 1.015 51 V HN 0.369 nan 8.190 nan 0.000 0.477 52 K N 4.401 124.860 120.400 0.098 0.000 2.107 52 K HA 0.538 4.858 4.320 0.000 0.000 0.251 52 K C 0.012 176.646 176.600 0.057 0.000 1.012 52 K CA -0.784 55.541 56.287 0.063 0.000 0.920 52 K CB 1.288 33.787 32.500 -0.001 0.000 1.033 52 K HN 0.506 nan 8.250 nan 0.000 0.478 53 R N 1.266 121.710 120.500 -0.095 0.000 2.387 53 R HA 0.079 4.419 4.340 0.000 0.000 0.314 53 R C -0.573 175.639 176.300 -0.146 0.000 0.958 53 R CA -0.099 55.777 56.100 -0.373 0.000 0.846 53 R CB 0.343 30.146 30.300 -0.828 0.000 1.147 53 R HN 0.852 nan 8.270 nan 0.000 0.447 54 N N 2.839 121.483 118.700 -0.094 0.000 2.710 54 N HA -0.253 4.487 4.740 0.000 0.000 0.249 54 N C 0.449 175.960 175.510 0.001 0.000 1.059 54 N CA 1.081 54.128 53.050 -0.004 0.000 0.720 54 N CB -0.589 37.914 38.487 0.026 0.000 0.983 54 N HN 1.071 nan 8.380 nan 0.000 0.544 55 G N -2.468 106.258 108.800 -0.123 0.000 2.176 55 G HA2 -0.295 3.665 3.960 0.000 0.000 0.253 55 G HA3 -0.295 3.665 3.960 0.000 0.000 0.253 55 G C -0.076 174.392 174.900 -0.719 0.000 0.979 55 G CA 0.429 45.292 45.100 -0.395 0.000 0.641 55 G HN 0.376 nan 8.290 nan 0.000 0.530 56 F N 0.322 120.245 119.950 -0.045 0.000 2.588 56 F HA 0.615 5.142 4.527 0.000 0.000 0.314 56 F C -2.316 173.459 175.800 -0.041 0.000 1.069 56 F CA -2.587 55.390 58.000 -0.040 0.000 0.931 56 F CB 1.960 40.932 39.000 -0.046 0.000 1.260 56 F HN -0.221 nan 8.300 nan 0.000 0.465 57 P HA 0.088 nan 4.420 nan 0.000 0.268 57 P C -0.718 176.629 177.300 0.079 0.000 1.204 57 P CA -0.101 63.056 63.100 0.094 0.000 0.768 57 P CB 0.485 32.236 31.700 0.085 0.000 0.842 58 V N 3.233 123.184 119.914 0.061 0.000 2.529 58 V HA 0.230 4.350 4.120 0.000 0.000 0.292 58 V C 0.866 176.987 176.094 0.045 0.000 1.028 58 V CA -0.053 62.276 62.300 0.049 0.000 1.074 58 V CB 0.057 31.937 31.823 0.094 0.000 0.958 58 V HN 0.636 nan 8.190 nan 0.000 0.481 59 A N 5.944 128.781 122.820 0.029 0.000 2.363 59 A HA 0.623 4.943 4.320 0.000 0.000 0.270 59 A C -0.348 177.252 177.584 0.027 0.000 1.121 59 A CA -0.588 51.463 52.037 0.023 0.000 0.800 59 A CB 0.167 19.172 19.000 0.008 0.000 1.052 59 A HN 0.710 nan 8.150 nan 0.000 0.493 60 L N 2.214 123.451 121.223 0.024 0.000 2.559 60 L HA 0.107 4.447 4.340 0.000 0.000 0.274 60 L C 1.800 178.683 176.870 0.021 0.000 1.205 60 L CA 1.201 56.054 54.840 0.022 0.000 0.907 60 L CB 0.158 42.226 42.059 0.014 0.000 1.153 60 L HN 0.895 nan 8.230 nan 0.000 0.490 61 A N 3.943 126.778 122.820 0.025 0.000 1.917 61 A HA -0.236 4.084 4.320 0.000 0.000 0.219 61 A C 2.304 179.899 177.584 0.019 0.000 1.182 61 A CA 1.804 53.855 52.037 0.023 0.000 0.633 61 A CB -0.378 18.638 19.000 0.027 0.000 0.819 61 A HN 0.801 nan 8.150 nan 0.000 0.448 62 R N 0.092 120.602 120.500 0.017 0.000 2.096 62 R HA 0.007 4.347 4.340 0.000 0.000 0.235 62 R C 2.150 178.458 176.300 0.014 0.000 1.127 62 R CA 1.860 57.968 56.100 0.015 0.000 0.968 62 R CB -0.907 29.399 30.300 0.011 0.000 0.861 62 R HN 0.398 nan 8.270 nan 0.000 0.440 63 A N -0.232 122.595 122.820 0.012 0.000 1.877 63 A HA -0.106 4.214 4.320 0.000 0.000 0.216 63 A C 2.298 179.889 177.584 0.012 0.000 1.186 63 A CA 1.843 53.887 52.037 0.011 0.000 0.620 63 A CB -0.782 18.224 19.000 0.010 0.000 0.822 63 A HN 0.177 nan 8.150 nan 0.000 0.443 64 V N -0.388 119.533 119.914 0.011 0.000 2.343 64 V HA -0.217 3.903 4.120 0.000 0.000 0.247 64 V C 2.775 178.878 176.094 0.016 0.000 1.051 64 V CA 2.308 64.613 62.300 0.009 0.000 1.036 64 V CB -0.893 30.933 31.823 0.006 0.000 0.654 64 V HN 0.653 nan 8.190 nan 0.000 0.451 65 S N 0.273 115.985 115.700 0.020 0.000 2.368 65 S HA -0.198 4.272 4.470 0.000 0.000 0.225 65 S C 1.936 176.556 174.600 0.034 0.000 1.030 65 S CA 1.709 59.927 58.200 0.029 0.000 0.999 65 S CB -0.422 62.795 63.200 0.028 0.000 0.844 65 S HN 0.647 nan 8.310 nan 0.000 0.459 66 N N 1.315 120.030 118.700 0.025 0.000 2.120 66 N HA -0.034 4.706 4.740 0.000 0.000 0.188 66 N C 1.640 177.167 175.510 0.028 0.000 1.024 66 N CA 1.229 54.293 53.050 0.024 0.000 0.852 66 N CB -0.376 38.121 38.487 0.016 0.000 1.003 66 N HN 0.475 nan 8.380 nan 0.000 0.424 67 E N -0.173 120.040 120.200 0.022 0.000 2.318 67 E HA 0.140 4.490 4.350 0.000 0.000 0.193 67 E C 1.712 178.326 176.600 0.023 0.000 0.998 67 E CA 0.337 56.749 56.400 0.020 0.000 0.859 67 E CB 0.526 30.232 29.700 0.010 0.000 0.812 67 E HN 0.441 nan 8.360 nan 0.000 0.492 68 I N -0.741 119.845 120.570 0.026 0.000 4.197 68 I HA -0.032 4.138 4.170 0.000 0.000 0.307 68 I C 1.834 177.975 176.117 0.040 0.000 1.236 68 I CA 0.225 61.539 61.300 0.023 0.000 1.321 68 I CB 0.595 38.600 38.000 0.008 0.000 1.309 68 I HN -0.152 nan 8.210 nan 0.000 0.450 69 V N 0.551 120.499 119.914 0.057 0.000 2.500 69 V HA 0.029 4.150 4.120 0.000 0.000 0.243 69 V C 1.441 177.641 176.094 0.178 0.000 1.039 69 V CA 0.352 62.706 62.300 0.090 0.000 1.053 69 V CB -0.475 31.394 31.823 0.076 0.000 0.695 69 V HN 0.287 nan 8.190 nan 0.000 0.463 70 R N 1.381 121.964 120.500 0.139 0.000 2.537 70 R HA 0.105 4.445 4.340 0.000 0.000 0.281 70 R C -0.833 175.616 176.300 0.248 0.000 0.988 70 R CA 0.360 56.546 56.100 0.144 0.000 1.077 70 R CB 0.051 30.391 30.300 0.066 0.000 0.932 70 R HN 0.420 nan 8.270 nan 0.000 0.409 71 F N 2.492 122.445 119.950 0.005 0.000 2.654 71 F HA 0.526 5.053 4.527 0.000 0.000 0.308 71 F C -2.839 172.965 175.800 0.005 0.000 1.108 71 F CA -2.992 55.011 58.000 0.005 0.000 0.957 71 F CB 0.623 39.627 39.000 0.006 0.000 1.309 71 F HN 0.393 nan 8.300 nan 0.000 0.446 72 P HA 0.251 nan 4.420 nan 0.000 0.271 72 P C 0.623 177.742 177.300 -0.302 0.000 1.233 72 P CA -0.065 62.939 63.100 -0.161 0.000 0.764 72 P CB 1.138 32.831 31.700 -0.011 0.000 0.825 73 T N 1.436 115.749 114.554 -0.402 0.000 2.778 73 T HA -0.227 4.124 4.350 0.000 0.000 0.269 73 T C 1.224 175.879 174.700 -0.075 0.000 1.050 73 T CA 2.006 63.898 62.100 -0.346 0.000 1.137 73 T CB -0.724 68.007 68.868 -0.229 0.000 0.860 73 T HN 0.655 nan 8.240 nan 0.000 0.468 74 D N 1.327 121.705 120.400 -0.038 0.000 2.265 74 D HA -0.161 4.479 4.640 0.000 0.000 0.208 74 D C 1.886 178.229 176.300 0.071 0.000 0.977 74 D CA 0.841 54.851 54.000 0.017 0.000 0.871 74 D CB -0.353 40.452 40.800 0.008 0.000 0.925 74 D HN 0.254 nan 8.370 nan 0.000 0.485 75 Q N -0.168 119.713 119.800 0.135 0.000 2.444 75 Q HA 0.148 4.488 4.340 0.000 0.000 0.206 75 Q C 0.749 176.895 176.000 0.242 0.000 0.948 75 Q CA -0.219 55.697 55.803 0.189 0.000 0.946 75 Q CB 0.103 28.988 28.738 0.245 0.000 1.027 75 Q HN 0.505 nan 8.270 nan 0.000 0.513 76 L N 2.043 123.447 121.223 0.303 0.000 2.578 76 L HA -0.022 4.318 4.340 0.000 0.000 0.279 76 L C -0.511 176.442 176.870 0.138 0.000 1.227 76 L CA 0.639 55.659 54.840 0.300 0.000 0.900 76 L CB 0.581 42.789 42.059 0.248 0.000 1.144 76 L HN -0.083 nan 8.230 nan 0.000 0.496 77 T N 6.264 120.870 114.554 0.087 0.000 2.781 77 T HA 0.385 4.735 4.350 0.000 0.000 0.305 77 T C -2.178 172.547 174.700 0.041 0.000 1.001 77 T CA -0.887 61.238 62.100 0.042 0.000 0.950 77 T CB 0.775 69.645 68.868 0.004 0.000 0.955 77 T HN 0.504 nan 8.240 nan 0.000 0.471 78 P HA 0.156 nan 4.420 nan 0.000 0.267 78 P C -0.343 176.970 177.300 0.021 0.000 1.205 78 P CA -0.440 62.681 63.100 0.035 0.000 0.765 78 P CB 0.433 32.151 31.700 0.030 0.000 0.828 79 D N 2.432 122.845 120.400 0.022 0.000 2.344 79 D HA -0.011 4.630 4.640 0.000 0.000 0.253 79 D C 0.832 177.125 176.300 -0.012 0.000 1.255 79 D CA 0.229 54.230 54.000 0.002 0.000 0.894 79 D CB 0.632 41.435 40.800 0.005 0.000 1.067 79 D HN 0.309 nan 8.370 nan 0.000 0.492 80 Q N 2.151 121.939 119.800 -0.019 0.000 2.364 80 Q HA -0.104 4.236 4.340 0.000 0.000 0.209 80 Q C 0.391 176.368 176.000 -0.039 0.000 0.977 80 Q CA 0.886 56.675 55.803 -0.023 0.000 0.885 80 Q CB 0.448 29.174 28.738 -0.021 0.000 0.941 80 Q HN 0.505 nan 8.270 nan 0.000 0.464 81 E N -0.030 120.133 120.200 -0.061 0.000 2.603 81 E HA 0.182 4.533 4.350 0.000 0.000 0.211 81 E C -0.127 176.385 176.600 -0.146 0.000 0.995 81 E CA 0.048 56.393 56.400 -0.092 0.000 0.990 81 E CB 0.785 30.425 29.700 -0.100 0.000 1.036 81 E HN 0.080 nan 8.360 nan 0.000 0.475 82 R N 0.710 121.136 120.500 -0.124 0.000 2.651 82 R HA 0.364 4.704 4.340 0.000 0.000 0.278 82 R C -0.095 176.189 176.300 -0.027 0.000 1.010 82 R CA -0.490 55.515 56.100 -0.160 0.000 0.896 82 R CB 1.835 31.967 30.300 -0.280 0.000 1.211 82 R HN 0.065 nan 8.270 nan 0.000 0.456 83 S N 0.793 116.503 115.700 0.017 0.000 2.672 83 S HA 0.194 4.665 4.470 0.000 0.000 0.276 83 S C 1.059 175.741 174.600 0.138 0.000 1.207 83 S CA -0.734 57.505 58.200 0.066 0.000 1.002 83 S CB 1.097 64.330 63.200 0.055 0.000 0.998 83 S HN 0.514 nan 8.310 nan 0.000 0.542 84 L N 0.938 122.227 121.223 0.109 0.000 2.265 84 L HA 0.078 4.418 4.340 0.000 0.000 0.215 84 L C 2.169 179.118 176.870 0.132 0.000 1.117 84 L CA 1.649 56.559 54.840 0.115 0.000 0.782 84 L CB -1.270 40.835 42.059 0.077 0.000 0.914 84 L HN 0.934 nan 8.230 nan 0.000 0.441 85 M N -1.867 117.815 119.600 0.136 0.000 2.358 85 M HA -0.200 4.280 4.480 0.000 0.000 0.264 85 M C 1.895 178.332 176.300 0.228 0.000 1.064 85 M CA 1.426 56.817 55.300 0.153 0.000 1.093 85 M CB -0.662 32.008 32.600 0.117 0.000 1.401 85 M HN 0.307 nan 8.290 nan 0.000 0.440 86 F N 0.007 120.000 119.950 0.071 0.000 2.146 86 F HA -0.183 4.344 4.527 0.000 0.000 0.298 86 F C 2.147 178.010 175.800 0.106 0.000 1.096 86 F CA 1.770 59.820 58.000 0.084 0.000 1.275 86 F CB -0.465 38.563 39.000 0.047 0.000 1.008 86 F HN 0.245 nan 8.300 nan 0.000 0.480 87 M N 0.216 119.861 119.600 0.075 0.000 2.077 87 M HA -0.208 4.272 4.480 0.000 0.000 0.261 87 M C 2.207 178.477 176.300 -0.049 0.000 1.070 87 M CA 1.872 57.141 55.300 -0.052 0.000 1.125 87 M CB -0.968 31.652 32.600 0.033 0.000 1.339 87 M HN 0.273 nan 8.290 nan 0.000 0.409 88 Q N -0.016 119.800 119.800 0.026 0.000 2.124 88 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 88 Q C 1.860 177.868 176.000 0.013 0.000 0.977 88 Q CA 2.160 57.968 55.803 0.009 0.000 0.850 88 Q CB -0.894 27.872 28.738 0.047 0.000 0.901 88 Q HN 0.713 nan 8.270 nan 0.000 0.429 89 W N 0.139 121.391 121.300 -0.080 0.000 2.358 89 W HA -0.136 4.524 4.660 0.000 0.000 0.303 89 W C 1.618 178.064 176.519 -0.122 0.000 1.208 89 W CA 1.646 58.946 57.345 -0.076 0.000 1.274 89 W CB -0.579 28.861 29.460 -0.033 0.000 1.138 89 W HN 0.298 nan 8.180 nan 0.000 0.515 90 G N 0.558 109.319 108.800 -0.066 0.000 2.491 90 G HA2 -0.411 3.549 3.960 0.000 0.000 0.218 90 G HA3 -0.411 3.549 3.960 0.000 0.000 0.218 90 G C 1.443 176.196 174.900 -0.246 0.000 1.180 90 G CA 1.374 46.364 45.100 -0.183 0.000 0.774 90 G HN 0.447 nan 8.290 nan 0.000 0.562 91 Q N -0.533 119.112 119.800 -0.258 0.000 2.084 91 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 91 Q C 2.499 178.143 176.000 -0.594 0.000 0.978 91 Q CA 1.292 56.869 55.803 -0.377 0.000 0.844 91 Q CB -0.209 28.328 28.738 -0.335 0.000 0.898 91 Q HN 0.429 nan 8.270 nan 0.000 0.426 92 L N 0.466 121.394 121.223 -0.492 0.000 2.046 92 L HA -0.152 4.189 4.340 0.000 0.000 0.208 92 L C 2.143 178.727 176.870 -0.476 0.000 1.077 92 L CA 1.347 55.891 54.840 -0.494 0.000 0.747 92 L CB -0.540 41.213 42.059 -0.511 0.000 0.896 92 L HN 0.366 nan 8.230 nan 0.000 0.432 93 L N -0.394 120.475 121.223 -0.590 0.000 2.056 93 L HA -0.188 4.153 4.340 0.000 0.000 0.207 93 L C 2.259 179.017 176.870 -0.186 0.000 1.078 93 L CA 2.096 56.663 54.840 -0.454 0.000 0.749 93 L CB -1.125 40.646 42.059 -0.479 0.000 0.901 93 L HN 0.492 nan 8.230 nan 0.000 0.433 94 D N -0.921 119.397 120.400 -0.136 0.000 2.133 94 D HA -0.287 4.354 4.640 0.000 0.000 0.195 94 D C 1.674 178.065 176.300 0.151 0.000 0.997 94 D CA 1.673 55.685 54.000 0.019 0.000 0.840 94 D CB -0.164 40.665 40.800 0.048 0.000 0.947 94 D HN 0.678 nan 8.370 nan 0.000 0.452 95 H N -0.940 118.076 119.070 -0.089 0.000 2.556 95 H HA -0.040 4.516 4.556 0.000 0.000 0.268 95 H C 0.995 176.277 175.328 -0.077 0.000 0.996 95 H CA 0.271 56.276 56.048 -0.070 0.000 1.157 95 H CB 0.480 30.180 29.762 -0.104 0.000 1.355 95 H HN 0.118 nan 8.280 nan 0.000 0.597 96 D N 0.207 120.617 120.400 0.017 0.000 2.346 96 D HA -0.005 4.635 4.640 0.000 0.000 0.206 96 D C 1.798 178.109 176.300 0.018 0.000 1.001 96 D CA 0.263 54.255 54.000 -0.013 0.000 0.871 96 D CB 0.502 41.263 40.800 -0.065 0.000 0.943 96 D HN 0.336 nan 8.370 nan 0.000 0.518 97 L N -0.136 121.111 121.223 0.040 0.000 2.349 97 L HA 0.239 4.579 4.340 0.000 0.000 0.200 97 L C 0.293 177.222 176.870 0.098 0.000 1.064 97 L CA 0.365 55.240 54.840 0.059 0.000 0.821 97 L CB 0.102 42.191 42.059 0.051 0.000 1.027 97 L HN -0.040 nan 8.230 nan 0.000 0.476 98 D N -1.261 119.216 120.400 0.129 0.000 2.837 98 D HA 0.326 4.967 4.640 0.000 0.000 0.220 98 D C -1.584 174.855 176.300 0.233 0.000 1.236 98 D CA -0.337 53.779 54.000 0.193 0.000 0.838 98 D CB 3.026 43.978 40.800 0.254 0.000 1.647 98 D HN -0.179 nan 8.370 nan 0.000 0.486 99 F N 0.864 120.847 119.950 0.056 0.000 2.617 99 F HA 0.344 4.871 4.527 0.000 0.000 0.325 99 F C -1.202 174.640 175.800 0.070 0.000 1.179 99 F CA -0.338 57.665 58.000 0.005 0.000 0.965 99 F CB 2.238 41.197 39.000 -0.069 0.000 1.232 99 F HN 0.218 nan 8.300 nan 0.000 0.461 100 T N 7.790 121.999 114.554 -0.575 0.000 2.832 100 T HA 0.343 4.694 4.350 0.000 0.000 0.313 100 T C -2.429 171.863 174.700 -0.679 0.000 1.035 100 T CA -1.084 60.789 62.100 -0.378 0.000 0.950 100 T CB 0.487 69.300 68.868 -0.091 0.000 0.984 100 T HN 0.346 nan 8.240 nan 0.000 0.486 101 P HA 0.240 nan 4.420 nan 0.000 0.267 101 P C -0.399 176.783 177.300 -0.197 0.000 1.200 101 P CA -0.136 62.745 63.100 -0.365 0.000 0.772 101 P CB 1.174 32.784 31.700 -0.150 0.000 0.855 102 E N 1.287 121.415 120.200 -0.119 0.000 2.393 102 E HA 0.453 4.803 4.350 0.000 0.000 0.273 102 E C -2.110 174.482 176.600 -0.014 0.000 0.918 102 E CA -1.740 54.628 56.400 -0.053 0.000 0.773 102 E CB 0.905 30.582 29.700 -0.037 0.000 1.275 102 E HN 0.483 nan 8.360 nan 0.000 0.451 103 P HA 0.250 nan 4.420 nan 0.000 0.274 103 P C -0.818 176.493 177.300 0.018 0.000 1.231 103 P CA -0.379 62.726 63.100 0.008 0.000 0.790 103 P CB 0.832 32.536 31.700 0.007 0.000 0.951 104 A N 0.000 122.833 122.820 0.021 0.000 2.254 104 A HA 0.000 4.320 4.320 0.000 0.000 0.244 104 A CA 0.000 52.052 52.037 0.025 0.000 0.836 104 A CB 0.000 19.014 19.000 0.023 0.000 0.831 104 A HN 0.000 nan 8.150 nan 0.000 0.486