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 1d5l_1_A 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 0.004 0.000 1.270 1 c CA 0.000 56.333 56.329 0.006 0.000 1.963 1 c CB 0.000 42.514 42.510 0.006 0.000 2.134 2 P HA 0.086 nan 4.420 nan 0.000 0.266 2 P C 0.912 178.211 177.300 -0.001 0.000 1.186 2 P CA 0.271 63.373 63.100 0.003 0.000 0.767 2 P CB 0.721 32.423 31.700 0.004 0.000 0.820 3 E N 0.881 121.079 120.200 -0.002 0.000 2.085 3 E HA -0.212 4.162 4.350 0.041 0.000 0.194 3 E C 0.562 177.157 176.600 -0.009 0.000 0.994 3 E CA 1.104 57.501 56.400 -0.004 0.000 0.801 3 E CB 0.226 29.923 29.700 -0.004 0.000 0.743 3 E HN 0.529 nan 8.360 nan 0.000 0.453 4 Q N -0.097 119.695 119.800 -0.013 0.000 2.451 4 Q HA 0.262 4.627 4.340 0.041 0.000 0.281 4 Q C -1.973 174.011 176.000 -0.028 0.000 1.099 4 Q CA -0.766 55.024 55.803 -0.022 0.000 0.806 4 Q CB 1.832 30.554 28.738 -0.027 0.000 1.419 4 Q HN 0.143 nan 8.270 nan 0.000 0.427 5 D N 0.532 120.904 120.400 -0.047 0.000 2.623 5 D HA 0.201 4.866 4.640 0.041 0.000 0.241 5 D C -0.658 175.560 176.300 -0.137 0.000 1.241 5 D CA -0.661 53.300 54.000 -0.064 0.000 0.788 5 D CB 1.313 42.096 40.800 -0.028 0.000 1.413 5 D HN 0.536 nan 8.370 nan 0.000 0.429 6 K N -0.913 119.331 120.400 -0.259 0.000 2.399 6 K HA 0.174 4.518 4.320 0.041 0.000 0.196 6 K C -0.589 175.581 176.600 -0.716 0.000 1.103 6 K CA 0.200 56.167 56.287 -0.533 0.000 0.986 6 K CB 0.401 32.448 32.500 -0.755 0.000 0.952 6 K HN 0.362 nan 8.250 nan 0.000 0.541 7 Y N 0.423 120.729 120.300 0.010 0.000 2.576 7 Y HA 0.413 4.987 4.550 0.041 0.000 0.346 7 Y C -0.248 175.658 175.900 0.010 0.000 1.018 7 Y CA -1.346 56.761 58.100 0.010 0.000 1.050 7 Y CB 0.992 39.458 38.460 0.009 0.000 1.280 7 Y HN -0.276 nan 8.280 nan 0.000 0.474 8 R N 0.747 121.360 120.500 0.187 0.000 2.640 8 R HA 0.181 4.545 4.340 0.041 0.000 0.270 8 R C 0.235 176.593 176.300 0.097 0.000 1.024 8 R CA 0.167 56.331 56.100 0.107 0.000 1.085 8 R CB 0.304 30.656 30.300 0.086 0.000 0.963 8 R HN 0.837 nan 8.270 nan 0.000 0.426 9 T N -0.620 113.972 114.554 0.063 0.000 2.766 9 T HA 0.106 4.481 4.350 0.041 0.000 0.295 9 T C 1.619 176.340 174.700 0.034 0.000 1.024 9 T CA -0.864 61.265 62.100 0.047 0.000 1.018 9 T CB 0.653 69.541 68.868 0.033 0.000 1.002 9 T HN 0.326 nan 8.240 nan 0.000 0.532 10 I N 1.588 122.172 120.570 0.022 0.000 2.353 10 I HA -0.100 4.094 4.170 0.041 0.000 0.248 10 I C 2.865 178.988 176.117 0.009 0.000 1.119 10 I CA 1.863 63.170 61.300 0.012 0.000 1.417 10 I CB -1.528 36.474 38.000 0.003 0.000 1.078 10 I HN 0.968 nan 8.210 nan 0.000 0.421 11 T N -1.977 112.582 114.554 0.009 0.000 3.055 11 T HA 0.121 4.495 4.350 0.041 0.000 0.265 11 T C 1.657 176.361 174.700 0.007 0.000 1.111 11 T CA 0.918 63.021 62.100 0.004 0.000 1.118 11 T CB 0.069 68.937 68.868 0.000 0.000 0.909 11 T HN 0.477 nan 8.240 nan 0.000 0.501 12 G N 0.972 109.780 108.800 0.015 0.000 2.195 12 G HA2 -0.289 3.695 3.960 0.041 0.000 0.246 12 G HA3 -0.289 3.695 3.960 0.041 0.000 0.246 12 G C 0.046 174.955 174.900 0.016 0.000 0.984 12 G CA 0.145 45.256 45.100 0.018 0.000 0.633 12 G HN 0.808 nan 8.290 nan 0.000 0.525 13 M N 0.813 120.420 119.600 0.012 0.000 2.245 13 M HA 0.429 4.934 4.480 0.041 0.000 0.335 13 M C 1.582 177.891 176.300 0.015 0.000 1.155 13 M CA 1.402 56.708 55.300 0.010 0.000 1.055 13 M CB -0.026 32.578 32.600 0.007 0.000 1.670 13 M HN 1.045 nan 8.290 nan 0.000 0.447 14 c N 2.668 121.276 118.600 0.013 0.000 4.784 14 c HA -0.199 4.396 4.570 0.041 0.000 0.261 14 c C 2.070 176.170 174.090 0.016 0.000 1.492 14 c CA 0.753 57.090 56.329 0.014 0.000 1.622 14 c CB -3.283 39.235 42.510 0.013 0.000 1.855 14 c HN 1.063 nan 8.230 nan 0.000 0.662 15 N N 1.733 120.444 118.700 0.020 0.000 2.084 15 N HA -0.117 4.647 4.740 0.041 0.000 0.190 15 N C 0.444 175.966 175.510 0.021 0.000 1.030 15 N CA 1.480 54.544 53.050 0.023 0.000 0.849 15 N CB -0.187 38.316 38.487 0.028 0.000 1.012 15 N HN 0.807 nan 8.380 nan 0.000 0.423 16 N N 0.751 119.463 118.700 0.021 0.000 2.437 16 N HA 0.069 4.833 4.740 0.041 0.000 0.243 16 N C 0.511 176.030 175.510 0.016 0.000 1.041 16 N CA -0.193 52.869 53.050 0.020 0.000 0.940 16 N CB 0.922 39.424 38.487 0.024 0.000 1.133 16 N HN 0.033 nan 8.380 nan 0.000 0.506 17 R N 2.408 122.916 120.500 0.013 0.000 2.081 17 R HA 0.003 4.368 4.340 0.041 0.000 0.235 17 R C 1.875 178.181 176.300 0.010 0.000 1.131 17 R CA 1.590 57.696 56.100 0.010 0.000 0.960 17 R CB -0.002 30.302 30.300 0.008 0.000 0.856 17 R HN 0.569 nan 8.270 nan 0.000 0.436 18 R N -1.326 119.181 120.500 0.011 0.000 2.115 18 R HA 0.085 4.450 4.340 0.041 0.000 0.226 18 R C 0.359 176.666 176.300 0.012 0.000 1.100 18 R CA 1.036 57.143 56.100 0.011 0.000 0.980 18 R CB 0.129 30.437 30.300 0.012 0.000 0.875 18 R HN -0.038 nan 8.270 nan 0.000 0.445 19 S N 0.470 116.179 115.700 0.014 0.000 2.216 19 S HA 0.233 4.728 4.470 0.041 0.000 0.156 19 S C -2.105 172.503 174.600 0.014 0.000 1.665 19 S CA -1.376 56.833 58.200 0.015 0.000 1.262 19 S CB 1.121 64.332 63.200 0.019 0.000 1.207 19 S HN 0.002 nan 8.310 nan 0.000 0.427 20 P HA -0.064 nan 4.420 nan 0.000 0.236 20 P C 1.161 178.465 177.300 0.007 0.000 1.172 20 P CA 0.930 64.035 63.100 0.009 0.000 0.759 20 P CB -0.352 31.352 31.700 0.008 0.000 0.843 21 T N -3.847 110.710 114.554 0.005 0.000 3.044 21 T HA 0.136 4.510 4.350 0.041 0.000 0.250 21 T C 0.905 175.605 174.700 0.000 0.000 1.081 21 T CA -0.217 61.882 62.100 -0.002 0.000 1.040 21 T CB -0.664 68.199 68.868 -0.009 0.000 0.962 21 T HN -0.033 nan 8.240 nan 0.000 0.506 22 L N 2.186 123.416 121.223 0.011 0.000 2.562 22 L HA 0.406 4.771 4.340 0.041 0.000 0.271 22 L C 1.693 178.576 176.870 0.021 0.000 1.167 22 L CA 0.915 55.767 54.840 0.019 0.000 0.917 22 L CB -0.199 41.879 42.059 0.032 0.000 1.187 22 L HN 0.592 nan 8.230 nan 0.000 0.482 23 G N 2.191 111.001 108.800 0.017 0.000 2.199 23 G HA2 -0.261 3.724 3.960 0.041 0.000 0.254 23 G HA3 -0.261 3.724 3.960 0.041 0.000 0.254 23 G C 0.420 175.324 174.900 0.007 0.000 0.982 23 G CA 0.016 45.128 45.100 0.021 0.000 0.632 23 G HN 0.918 nan 8.290 nan 0.000 0.529 24 A N 0.395 123.213 122.820 -0.004 0.000 2.332 24 A HA 0.750 5.095 4.320 0.041 0.000 0.258 24 A C 1.059 178.625 177.584 -0.031 0.000 1.087 24 A CA 0.960 52.990 52.037 -0.011 0.000 0.802 24 A CB 0.400 19.394 19.000 -0.010 0.000 1.042 24 A HN 1.946 nan 8.150 nan 0.000 0.489 25 S N 1.294 116.977 115.700 -0.027 0.000 2.603 25 S HA 0.298 4.793 4.470 0.041 0.000 0.268 25 S C 0.223 174.789 174.600 -0.058 0.000 1.317 25 S CA -0.177 57.999 58.200 -0.040 0.000 1.012 25 S CB 0.255 63.444 63.200 -0.018 0.000 0.926 25 S HN 0.807 nan 8.310 nan 0.000 0.539 26 N N 0.922 119.573 118.700 -0.081 0.000 2.738 26 N HA -0.122 4.642 4.740 0.041 0.000 0.249 26 N C -0.951 174.496 175.510 -0.106 0.000 1.047 26 N CA 0.709 53.705 53.050 -0.090 0.000 0.707 26 N CB -0.831 37.626 38.487 -0.051 0.000 0.937 26 N HN 0.599 nan 8.380 nan 0.000 0.545 27 R N -0.310 120.097 120.500 -0.154 0.000 2.837 27 R HA 0.713 5.078 4.340 0.041 0.000 0.271 27 R C 0.052 176.208 176.300 -0.241 0.000 0.993 27 R CA -0.561 55.451 56.100 -0.147 0.000 0.931 27 R CB 1.155 31.391 30.300 -0.107 0.000 1.206 27 R HN 0.179 nan 8.270 nan 0.000 0.474 28 A N 1.855 124.569 122.820 -0.176 0.000 2.445 28 A HA 0.370 4.715 4.320 0.041 0.000 0.242 28 A C -0.238 177.221 177.584 -0.209 0.000 1.075 28 A CA -0.070 51.853 52.037 -0.189 0.000 0.777 28 A CB -0.150 18.816 19.000 -0.057 0.000 1.013 28 A HN 0.496 nan 8.150 nan 0.000 0.493 29 F N 0.714 120.633 119.950 -0.051 0.000 2.545 29 F HA 0.257 4.810 4.527 0.043 0.000 0.348 29 F C 1.012 176.768 175.800 -0.073 0.000 1.163 29 F CA 0.534 58.486 58.000 -0.079 0.000 1.331 29 F CB 0.601 39.534 39.000 -0.112 0.000 1.138 29 F HN 0.372 nan 8.300 nan 0.000 0.602 30 V N 4.094 124.074 119.914 0.109 0.000 2.732 30 V HA 0.349 4.494 4.120 0.041 0.000 0.297 30 V C -0.096 175.978 176.094 -0.033 0.000 1.060 30 V CA -0.764 61.565 62.300 0.047 0.000 1.038 30 V CB 0.968 32.833 31.823 0.070 0.000 1.003 30 V HN 0.561 nan 8.190 nan 0.000 0.481 31 R N 4.964 125.482 120.500 0.029 0.000 2.294 31 R HA 0.211 4.575 4.340 0.041 0.000 0.319 31 R C -0.050 176.351 176.300 0.169 0.000 0.984 31 R CA -0.375 55.737 56.100 0.021 0.000 0.861 31 R CB 1.215 31.552 30.300 0.061 0.000 1.104 31 R HN 0.850 nan 8.270 nan 0.000 0.451 32 W N 2.184 123.494 121.300 0.017 0.000 2.863 32 W HA 0.215 4.899 4.660 0.040 0.000 0.258 32 W C 0.322 176.845 176.519 0.006 0.000 1.298 32 W CA 0.168 57.520 57.345 0.011 0.000 1.451 32 W CB 0.034 29.496 29.460 0.005 0.000 1.107 32 W HN 0.277 nan 8.180 nan 0.000 0.641 33 L N -0.119 121.225 121.223 0.203 0.000 2.434 33 L HA 0.366 4.730 4.340 0.041 0.000 0.260 33 L C -2.180 174.732 176.870 0.070 0.000 0.983 33 L CA -2.053 52.855 54.840 0.114 0.000 0.820 33 L CB 1.967 44.078 42.059 0.086 0.000 1.361 33 L HN -0.499 nan 8.230 nan 0.000 0.410 34 P HA 0.126 nan 4.420 nan 0.000 0.266 34 P C -0.640 176.666 177.300 0.009 0.000 1.195 34 P CA -0.196 62.932 63.100 0.047 0.000 0.768 34 P CB 0.609 32.340 31.700 0.052 0.000 0.838 35 A N 2.671 125.488 122.820 -0.004 0.000 2.425 35 A HA 0.154 4.499 4.320 0.041 0.000 0.242 35 A C 0.060 177.547 177.584 -0.163 0.000 1.077 35 A CA -0.077 51.876 52.037 -0.140 0.000 0.781 35 A CB -0.018 18.905 19.000 -0.128 0.000 1.020 35 A HN 0.584 nan 8.150 nan 0.000 0.494 36 E N 0.820 120.831 120.200 -0.316 0.000 2.255 36 E HA 0.401 4.775 4.350 0.041 0.000 0.245 36 E C -1.823 174.631 176.600 -0.244 0.000 0.909 36 E CA -0.016 56.314 56.400 -0.116 0.000 0.747 36 E CB 1.113 30.839 29.700 0.042 0.000 1.215 36 E HN 0.608 nan 8.360 nan 0.000 0.424 37 Y N 0.540 120.800 120.300 -0.066 0.000 2.509 37 Y HA 0.137 4.710 4.550 0.038 0.000 0.341 37 Y C 1.618 177.164 175.900 -0.590 0.000 1.038 37 Y CA -0.861 57.032 58.100 -0.344 0.000 1.089 37 Y CB 1.290 39.565 38.460 -0.309 0.000 1.241 37 Y HN 0.454 nan 8.280 nan 0.000 0.468 38 E N 0.716 120.456 120.200 -0.768 0.000 2.086 38 E HA -0.278 4.096 4.350 0.041 0.000 0.200 38 E C 0.643 177.082 176.600 -0.267 0.000 1.012 38 E CA 2.126 58.108 56.400 -0.697 0.000 0.812 38 E CB 0.091 29.511 29.700 -0.467 0.000 0.743 38 E HN 0.861 nan 8.360 nan 0.000 0.453 39 D N -2.260 117.967 120.400 -0.288 0.000 2.349 39 D HA 0.090 4.755 4.640 0.041 0.000 0.214 39 D C 1.201 177.473 176.300 -0.045 0.000 1.063 39 D CA 0.766 54.645 54.000 -0.201 0.000 0.847 39 D CB 0.556 41.101 40.800 -0.424 0.000 0.933 39 D HN 0.352 nan 8.370 nan 0.000 0.513 40 G N 0.532 109.324 108.800 -0.013 0.000 2.268 40 G HA2 -0.350 3.635 3.960 0.041 0.000 0.240 40 G HA3 -0.350 3.635 3.960 0.041 0.000 0.240 40 G C 0.641 175.696 174.900 0.258 0.000 1.010 40 G CA 0.440 45.631 45.100 0.152 0.000 0.618 40 G HN 0.529 nan 8.290 nan 0.000 0.516 41 F N -2.157 117.802 119.950 0.015 0.000 2.876 41 F HA 0.695 5.251 4.527 0.047 0.000 0.344 41 F C 1.406 176.901 175.800 -0.507 0.000 1.029 41 F CA 0.979 58.928 58.000 -0.085 0.000 1.154 41 F CB 0.155 39.099 39.000 -0.092 0.000 1.040 41 F HN 0.363 nan 8.300 nan 0.000 0.576 42 S N -0.224 114.698 115.700 -1.296 0.000 3.364 42 S HA 0.412 4.906 4.470 0.041 0.000 0.257 42 S C -0.018 173.902 174.600 -1.133 0.000 1.098 42 S CA -0.208 57.220 58.200 -1.286 0.000 0.888 42 S CB -0.492 62.188 63.200 -0.867 0.000 0.925 42 S HN 0.114 nan 8.310 nan 0.000 0.442 43 L N 4.466 125.144 121.223 -0.907 0.000 2.367 43 L HA 0.408 4.773 4.340 0.041 0.000 0.275 43 L C -2.240 174.439 176.870 -0.319 0.000 1.129 43 L CA -1.777 52.629 54.840 -0.722 0.000 0.839 43 L CB 0.624 42.215 42.059 -0.780 0.000 1.133 43 L HN 0.289 nan 8.230 nan 0.000 0.453 44 P HA 0.040 nan 4.420 nan 0.000 0.277 44 P C -1.040 176.283 177.300 0.039 0.000 1.240 44 P CA -0.354 62.792 63.100 0.075 0.000 0.798 44 P CB 0.478 32.276 31.700 0.162 0.000 0.979 45 Y N 0.726 121.100 120.300 0.122 0.000 2.620 45 Y HA 0.251 4.821 4.550 0.033 0.000 0.330 45 Y C 2.044 178.018 175.900 0.122 0.000 1.186 45 Y CA 2.008 60.171 58.100 0.105 0.000 1.467 45 Y CB -0.118 38.377 38.460 0.059 0.000 1.262 45 Y HN 0.809 nan 8.280 nan 0.000 0.550 46 G N 2.409 111.381 108.800 0.287 0.000 2.195 46 G HA2 -0.263 3.721 3.960 0.041 0.000 0.224 46 G HA3 -0.263 3.721 3.960 0.041 0.000 0.224 46 G C 0.942 175.943 174.900 0.169 0.000 0.990 46 G CA 0.155 45.369 45.100 0.189 0.000 0.639 46 G HN 0.787 nan 8.290 nan 0.000 0.514 47 W N 1.575 122.887 121.300 0.019 0.000 2.408 47 W HA 0.153 4.835 4.660 0.036 0.000 0.311 47 W C 0.162 176.676 176.519 -0.008 0.000 1.190 47 W CA 1.910 59.248 57.345 -0.012 0.000 1.321 47 W CB -0.097 29.331 29.460 -0.053 0.000 1.143 47 W HN 0.178 nan 8.180 nan 0.000 0.501 48 T N 2.873 117.576 114.554 0.248 0.000 2.744 48 T HA 0.267 4.641 4.350 0.041 0.000 0.291 48 T C -2.475 172.269 174.700 0.075 0.000 0.957 48 T CA -1.077 61.112 62.100 0.148 0.000 1.002 48 T CB 1.400 70.379 68.868 0.185 0.000 0.919 48 T HN -0.203 nan 8.240 nan 0.000 0.468 49 P HA 0.195 nan 4.420 nan 0.000 0.261 49 P C 1.104 178.426 177.300 0.037 0.000 1.183 49 P CA 0.971 64.080 63.100 0.015 0.000 0.761 49 P CB 0.235 31.930 31.700 -0.008 0.000 0.785 50 G N 1.573 110.397 108.800 0.041 0.000 2.199 50 G HA2 -0.228 3.757 3.960 0.041 0.000 0.254 50 G HA3 -0.228 3.757 3.960 0.041 0.000 0.254 50 G C 0.112 175.048 174.900 0.061 0.000 0.982 50 G CA -0.146 44.980 45.100 0.042 0.000 0.632 50 G HN 0.533 nan 8.290 nan 0.000 0.529 51 V N 1.887 121.854 119.914 0.088 0.000 2.389 51 V HA 0.456 4.600 4.120 0.041 0.000 0.264 51 V C 0.805 176.990 176.094 0.151 0.000 1.049 51 V CA -0.274 62.097 62.300 0.119 0.000 0.932 51 V CB 1.171 33.077 31.823 0.139 0.000 1.011 51 V HN 0.306 nan 8.190 nan 0.000 0.475 52 K N 3.524 123.994 120.400 0.116 0.000 2.138 52 K HA 0.398 4.742 4.320 0.041 0.000 0.251 52 K C 0.252 176.913 176.600 0.102 0.000 1.015 52 K CA -0.313 56.028 56.287 0.091 0.000 0.917 52 K CB 0.425 32.943 32.500 0.030 0.000 1.021 52 K HN 0.589 nan 8.250 nan 0.000 0.485 53 R N 1.976 122.464 120.500 -0.021 0.000 2.275 53 R HA 0.150 4.514 4.340 0.041 0.000 0.326 53 R C -0.770 175.467 176.300 -0.105 0.000 0.973 53 R CA 0.037 55.972 56.100 -0.275 0.000 0.854 53 R CB -0.212 29.688 30.300 -0.668 0.000 1.156 53 R HN 0.862 nan 8.270 nan 0.000 0.487 54 N N 3.110 121.781 118.700 -0.049 0.000 2.740 54 N HA -0.238 4.527 4.740 0.041 0.000 0.248 54 N C 0.452 176.007 175.510 0.076 0.000 1.062 54 N CA 0.770 53.833 53.050 0.021 0.000 0.704 54 N CB -0.585 37.907 38.487 0.009 0.000 0.968 54 N HN 1.095 nan 8.380 nan 0.000 0.547 55 G N -1.850 106.938 108.800 -0.021 0.000 2.195 55 G HA2 -0.289 3.695 3.960 0.041 0.000 0.246 55 G HA3 -0.289 3.695 3.960 0.041 0.000 0.246 55 G C -0.072 174.531 174.900 -0.496 0.000 0.984 55 G CA 0.444 45.408 45.100 -0.228 0.000 0.633 55 G HN 0.389 nan 8.290 nan 0.000 0.525 56 F N 1.664 121.593 119.950 -0.035 0.000 2.588 56 F HA 0.624 5.158 4.527 0.011 0.000 0.314 56 F C -2.002 173.781 175.800 -0.027 0.000 1.069 56 F CA -2.260 55.722 58.000 -0.030 0.000 0.931 56 F CB 2.269 41.246 39.000 -0.039 0.000 1.260 56 F HN -0.171 nan 8.300 nan 0.000 0.465 57 P HA 0.065 nan 4.420 nan 0.000 0.269 57 P C -0.605 176.750 177.300 0.091 0.000 1.209 57 P CA -0.056 63.105 63.100 0.101 0.000 0.776 57 P CB 1.068 32.818 31.700 0.083 0.000 0.876 58 V N 2.787 122.748 119.914 0.077 0.000 2.479 58 V HA 0.154 4.298 4.120 0.041 0.000 0.281 58 V C 1.150 177.275 176.094 0.053 0.000 1.031 58 V CA -0.119 62.219 62.300 0.064 0.000 1.038 58 V CB -0.090 31.800 31.823 0.111 0.000 0.981 58 V HN 0.697 nan 8.190 nan 0.000 0.478 59 A N 6.626 129.466 122.820 0.034 0.000 2.454 59 A HA 0.489 4.833 4.320 0.041 0.000 0.260 59 A C -0.184 177.416 177.584 0.028 0.000 1.106 59 A CA -0.488 51.564 52.037 0.025 0.000 0.780 59 A CB -0.123 18.881 19.000 0.007 0.000 1.044 59 A HN 0.695 nan 8.150 nan 0.000 0.498 60 L N 2.502 123.741 121.223 0.026 0.000 2.559 60 L HA 0.077 4.441 4.340 0.041 0.000 0.274 60 L C 1.796 178.679 176.870 0.021 0.000 1.205 60 L CA 1.273 56.127 54.840 0.024 0.000 0.907 60 L CB -0.171 41.897 42.059 0.016 0.000 1.153 60 L HN 0.875 nan 8.230 nan 0.000 0.490 61 A N 3.933 126.767 122.820 0.024 0.000 1.948 61 A HA -0.229 4.116 4.320 0.041 0.000 0.220 61 A C 2.285 179.879 177.584 0.018 0.000 1.177 61 A CA 1.732 53.782 52.037 0.021 0.000 0.636 61 A CB -0.374 18.642 19.000 0.026 0.000 0.815 61 A HN 0.783 nan 8.150 nan 0.000 0.449 62 R N 0.114 120.623 120.500 0.016 0.000 2.115 62 R HA 0.057 4.422 4.340 0.041 0.000 0.230 62 R C 2.055 178.363 176.300 0.013 0.000 1.111 62 R CA 1.767 57.875 56.100 0.013 0.000 0.976 62 R CB -0.868 29.437 30.300 0.009 0.000 0.870 62 R HN 0.390 nan 8.270 nan 0.000 0.445 63 A N -0.300 122.527 122.820 0.012 0.000 1.898 63 A HA -0.041 4.304 4.320 0.041 0.000 0.216 63 A C 2.265 179.856 177.584 0.012 0.000 1.181 63 A CA 1.545 53.589 52.037 0.012 0.000 0.620 63 A CB -0.643 18.364 19.000 0.012 0.000 0.819 63 A HN 0.154 nan 8.150 nan 0.000 0.442 64 V N -0.272 119.649 119.914 0.012 0.000 2.287 64 V HA -0.233 3.911 4.120 0.041 0.000 0.248 64 V C 2.816 178.920 176.094 0.016 0.000 1.053 64 V CA 2.360 64.666 62.300 0.010 0.000 1.027 64 V CB -0.917 30.909 31.823 0.006 0.000 0.646 64 V HN 0.661 nan 8.190 nan 0.000 0.447 65 S N 0.359 116.071 115.700 0.019 0.000 2.359 65 S HA -0.235 4.260 4.470 0.041 0.000 0.224 65 S C 1.945 176.563 174.600 0.030 0.000 1.035 65 S CA 1.986 60.202 58.200 0.027 0.000 1.018 65 S CB -0.467 62.748 63.200 0.025 0.000 0.876 65 S HN 0.653 nan 8.310 nan 0.000 0.448 66 N N 1.235 119.948 118.700 0.022 0.000 2.120 66 N HA -0.046 4.718 4.740 0.041 0.000 0.188 66 N C 1.677 177.202 175.510 0.024 0.000 1.024 66 N CA 1.325 54.386 53.050 0.020 0.000 0.852 66 N CB -0.430 38.064 38.487 0.013 0.000 1.003 66 N HN 0.475 nan 8.380 nan 0.000 0.424 67 E N -0.187 120.026 120.200 0.021 0.000 2.250 67 E HA 0.143 4.517 4.350 0.041 0.000 0.192 67 E C 1.785 178.400 176.600 0.025 0.000 0.986 67 E CA 0.340 56.753 56.400 0.021 0.000 0.849 67 E CB 0.441 30.149 29.700 0.013 0.000 0.797 67 E HN 0.441 nan 8.360 nan 0.000 0.482 68 I N -0.758 119.829 120.570 0.028 0.000 3.971 68 I HA -0.032 4.163 4.170 0.041 0.000 0.303 68 I C 1.855 178.000 176.117 0.047 0.000 1.233 68 I CA 0.211 61.528 61.300 0.028 0.000 1.346 68 I CB 0.542 38.550 38.000 0.013 0.000 1.273 68 I HN -0.153 nan 8.210 nan 0.000 0.448 69 V N 0.654 120.603 119.914 0.059 0.000 2.500 69 V HA 0.006 4.151 4.120 0.041 0.000 0.243 69 V C 1.453 177.646 176.094 0.165 0.000 1.039 69 V CA 0.419 62.775 62.300 0.092 0.000 1.053 69 V CB -0.489 31.379 31.823 0.075 0.000 0.695 69 V HN 0.293 nan 8.190 nan 0.000 0.463 70 R N 1.246 121.818 120.500 0.120 0.000 2.537 70 R HA 0.114 4.479 4.340 0.041 0.000 0.281 70 R C -0.723 175.701 176.300 0.207 0.000 0.988 70 R CA 0.349 56.516 56.100 0.111 0.000 1.077 70 R CB 0.077 30.404 30.300 0.046 0.000 0.932 70 R HN 0.416 nan 8.270 nan 0.000 0.409 71 F N 2.458 122.411 119.950 0.005 0.000 2.668 71 F HA 0.561 5.111 4.527 0.038 0.000 0.309 71 F C -2.804 172.999 175.800 0.005 0.000 1.117 71 F CA -2.937 55.066 58.000 0.005 0.000 0.951 71 F CB 0.638 39.642 39.000 0.006 0.000 1.323 71 F HN 0.390 nan 8.300 nan 0.000 0.451 72 P HA 0.254 nan 4.420 nan 0.000 0.271 72 P C 0.538 177.667 177.300 -0.286 0.000 1.233 72 P CA -0.082 62.936 63.100 -0.136 0.000 0.764 72 P CB 1.178 32.890 31.700 0.020 0.000 0.825 73 T N 0.812 115.144 114.554 -0.371 0.000 2.803 73 T HA -0.180 4.195 4.350 0.041 0.000 0.269 73 T C 1.189 175.855 174.700 -0.057 0.000 1.052 73 T CA 1.857 63.768 62.100 -0.314 0.000 1.136 73 T CB -0.503 68.236 68.868 -0.214 0.000 0.864 73 T HN 0.621 nan 8.240 nan 0.000 0.467 74 D N 0.780 121.170 120.400 -0.016 0.000 2.371 74 D HA -0.075 4.589 4.640 0.041 0.000 0.221 74 D C 1.759 178.110 176.300 0.086 0.000 0.986 74 D CA 0.457 54.477 54.000 0.033 0.000 0.899 74 D CB -0.285 40.525 40.800 0.017 0.000 0.902 74 D HN 0.227 nan 8.370 nan 0.000 0.530 75 Q N 0.074 119.967 119.800 0.156 0.000 2.425 75 Q HA 0.159 4.524 4.340 0.041 0.000 0.204 75 Q C 0.881 177.029 176.000 0.247 0.000 0.933 75 Q CA -0.303 55.621 55.803 0.202 0.000 0.939 75 Q CB 0.380 29.277 28.738 0.265 0.000 1.044 75 Q HN 0.440 nan 8.270 nan 0.000 0.513 76 L N 2.130 123.556 121.223 0.338 0.000 2.578 76 L HA -0.047 4.318 4.340 0.041 0.000 0.279 76 L C -0.514 176.428 176.870 0.120 0.000 1.227 76 L CA 0.718 55.735 54.840 0.295 0.000 0.900 76 L CB 0.538 42.757 42.059 0.268 0.000 1.144 76 L HN -0.066 nan 8.230 nan 0.000 0.496 77 T N 6.244 120.830 114.554 0.053 0.000 2.770 77 T HA 0.415 4.789 4.350 0.041 0.000 0.297 77 T C -2.187 172.528 174.700 0.024 0.000 0.997 77 T CA -0.908 61.205 62.100 0.021 0.000 0.949 77 T CB 0.975 69.832 68.868 -0.018 0.000 0.941 77 T HN 0.492 nan 8.240 nan 0.000 0.457 78 P HA 0.188 nan 4.420 nan 0.000 0.271 78 P C -0.426 176.881 177.300 0.011 0.000 1.216 78 P CA -0.492 62.624 63.100 0.027 0.000 0.771 78 P CB 0.470 32.185 31.700 0.024 0.000 0.864 79 D N 2.135 122.542 120.400 0.011 0.000 2.336 79 D HA 0.001 4.666 4.640 0.041 0.000 0.249 79 D C 0.751 177.039 176.300 -0.021 0.000 1.213 79 D CA 0.173 54.167 54.000 -0.009 0.000 0.870 79 D CB 0.680 41.476 40.800 -0.008 0.000 1.076 79 D HN 0.300 nan 8.370 nan 0.000 0.483 80 Q N 2.188 121.973 119.800 -0.026 0.000 2.437 80 Q HA -0.095 4.269 4.340 0.041 0.000 0.210 80 Q C 0.487 176.459 176.000 -0.045 0.000 0.972 80 Q CA 0.910 56.696 55.803 -0.028 0.000 0.903 80 Q CB 0.406 29.130 28.738 -0.025 0.000 0.967 80 Q HN 0.592 nan 8.270 nan 0.000 0.486 81 E N -0.378 119.781 120.200 -0.069 0.000 2.583 81 E HA 0.142 4.517 4.350 0.041 0.000 0.213 81 E C -0.404 176.098 176.600 -0.162 0.000 0.989 81 E CA -0.097 56.242 56.400 -0.101 0.000 0.991 81 E CB 0.827 30.464 29.700 -0.104 0.000 1.040 81 E HN -0.022 nan 8.360 nan 0.000 0.481 82 R N 0.767 121.180 120.500 -0.145 0.000 2.673 82 R HA 0.340 4.704 4.340 0.041 0.000 0.281 82 R C -0.332 175.942 176.300 -0.043 0.000 0.991 82 R CA -0.556 55.427 56.100 -0.195 0.000 0.896 82 R CB 1.773 31.878 30.300 -0.325 0.000 1.201 82 R HN 0.056 nan 8.270 nan 0.000 0.457 83 S N 0.854 116.557 115.700 0.006 0.000 2.652 83 S HA 0.221 4.715 4.470 0.041 0.000 0.270 83 S C 1.028 175.710 174.600 0.137 0.000 1.243 83 S CA -0.731 57.507 58.200 0.063 0.000 0.999 83 S CB 1.017 64.251 63.200 0.056 0.000 0.973 83 S HN 0.479 nan 8.310 nan 0.000 0.544 84 L N 0.578 121.867 121.223 0.111 0.000 2.362 84 L HA 0.149 4.514 4.340 0.041 0.000 0.219 84 L C 2.166 179.118 176.870 0.137 0.000 1.134 84 L CA 1.370 56.282 54.840 0.120 0.000 0.807 84 L CB -1.258 40.849 42.059 0.080 0.000 0.927 84 L HN 0.913 nan 8.230 nan 0.000 0.447 85 M N -1.710 117.975 119.600 0.143 0.000 2.213 85 M HA -0.224 4.281 4.480 0.041 0.000 0.263 85 M C 1.992 178.434 176.300 0.237 0.000 1.062 85 M CA 1.567 56.964 55.300 0.162 0.000 1.105 85 M CB -0.700 31.976 32.600 0.128 0.000 1.385 85 M HN 0.297 nan 8.290 nan 0.000 0.417 86 F N 0.107 120.102 119.950 0.074 0.000 2.134 86 F HA -0.225 4.327 4.527 0.041 0.000 0.299 86 F C 2.195 178.058 175.800 0.104 0.000 1.097 86 F CA 1.949 59.999 58.000 0.084 0.000 1.264 86 F CB -0.503 38.523 39.000 0.044 0.000 1.001 86 F HN 0.252 nan 8.300 nan 0.000 0.479 87 M N 0.289 119.952 119.600 0.104 0.000 2.086 87 M HA -0.226 4.278 4.480 0.041 0.000 0.261 87 M C 2.191 178.464 176.300 -0.045 0.000 1.067 87 M CA 1.955 57.235 55.300 -0.034 0.000 1.116 87 M CB -0.955 31.674 32.600 0.048 0.000 1.348 87 M HN 0.329 nan 8.290 nan 0.000 0.407 88 Q N -0.217 119.602 119.800 0.033 0.000 2.119 88 Q HA -0.186 4.178 4.340 0.041 0.000 0.201 88 Q C 1.854 177.856 176.000 0.003 0.000 0.972 88 Q CA 1.914 57.724 55.803 0.012 0.000 0.847 88 Q CB -0.817 27.951 28.738 0.050 0.000 0.903 88 Q HN 0.701 nan 8.270 nan 0.000 0.433 89 W N 0.103 121.355 121.300 -0.081 0.000 2.388 89 W HA -0.079 4.605 4.660 0.041 0.000 0.294 89 W C 1.596 178.037 176.519 -0.130 0.000 1.212 89 W CA 1.627 58.924 57.345 -0.081 0.000 1.271 89 W CB -0.504 28.932 29.460 -0.039 0.000 1.126 89 W HN 0.307 nan 8.180 nan 0.000 0.535 90 G N 0.466 109.227 108.800 -0.065 0.000 2.446 90 G HA2 -0.385 3.600 3.960 0.041 0.000 0.217 90 G HA3 -0.385 3.600 3.960 0.041 0.000 0.217 90 G C 1.447 176.199 174.900 -0.246 0.000 1.168 90 G CA 1.258 46.255 45.100 -0.171 0.000 0.771 90 G HN 0.425 nan 8.290 nan 0.000 0.551 91 Q N -0.559 119.080 119.800 -0.269 0.000 2.079 91 Q HA -0.048 4.317 4.340 0.041 0.000 0.200 91 Q C 2.500 178.133 176.000 -0.612 0.000 0.974 91 Q CA 1.175 56.739 55.803 -0.398 0.000 0.840 91 Q CB -0.213 28.317 28.738 -0.347 0.000 0.898 91 Q HN 0.408 nan 8.270 nan 0.000 0.430 92 L N 0.646 121.561 121.223 -0.512 0.000 2.042 92 L HA -0.188 4.176 4.340 0.041 0.000 0.210 92 L C 2.213 178.787 176.870 -0.493 0.000 1.076 92 L CA 1.443 55.971 54.840 -0.519 0.000 0.749 92 L CB -0.631 41.077 42.059 -0.585 0.000 0.893 92 L HN 0.378 nan 8.230 nan 0.000 0.432 93 L N -0.329 120.542 121.223 -0.587 0.000 2.017 93 L HA -0.235 4.130 4.340 0.041 0.000 0.208 93 L C 2.289 179.057 176.870 -0.170 0.000 1.073 93 L CA 2.236 56.840 54.840 -0.393 0.000 0.745 93 L CB -1.181 40.677 42.059 -0.334 0.000 0.894 93 L HN 0.518 nan 8.230 nan 0.000 0.432 94 D N -1.104 119.203 120.400 -0.155 0.000 2.158 94 D HA -0.290 4.374 4.640 0.041 0.000 0.197 94 D C 1.705 178.088 176.300 0.138 0.000 0.995 94 D CA 1.722 55.714 54.000 -0.013 0.000 0.846 94 D CB -0.129 40.656 40.800 -0.025 0.000 0.941 94 D HN 0.687 nan 8.370 nan 0.000 0.456 95 H N -0.947 118.073 119.070 -0.084 0.000 2.555 95 H HA -0.042 4.538 4.556 0.040 0.000 0.269 95 H C 1.222 176.508 175.328 -0.070 0.000 0.988 95 H CA 0.229 56.235 56.048 -0.070 0.000 1.178 95 H CB 0.501 30.197 29.762 -0.111 0.000 1.373 95 H HN 0.118 nan 8.280 nan 0.000 0.588 96 D N 0.356 120.776 120.400 0.034 0.000 2.271 96 D HA -0.031 4.634 4.640 0.041 0.000 0.206 96 D C 1.954 178.276 176.300 0.036 0.000 0.967 96 D CA 0.379 54.381 54.000 0.004 0.000 0.867 96 D CB 0.461 41.237 40.800 -0.040 0.000 0.960 96 D HN 0.336 nan 8.370 nan 0.000 0.509 97 L N 0.019 121.275 121.223 0.055 0.000 2.200 97 L HA 0.181 4.545 4.340 0.041 0.000 0.200 97 L C 0.398 177.337 176.870 0.115 0.000 1.072 97 L CA 0.558 55.443 54.840 0.074 0.000 0.787 97 L CB -0.019 42.078 42.059 0.065 0.000 0.957 97 L HN 0.001 nan 8.230 nan 0.000 0.459 98 D N -1.449 119.041 120.400 0.149 0.000 2.837 98 D HA 0.310 4.974 4.640 0.041 0.000 0.220 98 D C -1.578 174.883 176.300 0.268 0.000 1.236 98 D CA -0.371 53.758 54.000 0.215 0.000 0.838 98 D CB 2.964 43.919 40.800 0.258 0.000 1.647 98 D HN -0.176 nan 8.370 nan 0.000 0.486 99 F N 1.004 121.001 119.950 0.078 0.000 2.671 99 F HA 0.306 4.858 4.527 0.042 0.000 0.332 99 F C -1.122 174.726 175.800 0.079 0.000 1.189 99 F CA -0.366 57.650 58.000 0.028 0.000 0.988 99 F CB 2.081 41.050 39.000 -0.052 0.000 1.258 99 F HN 0.208 nan 8.300 nan 0.000 0.471 100 T N 7.878 122.177 114.554 -0.425 0.000 2.794 100 T HA 0.319 4.694 4.350 0.041 0.000 0.304 100 T C -2.363 171.907 174.700 -0.716 0.000 0.973 100 T CA -0.996 60.917 62.100 -0.310 0.000 0.972 100 T CB 0.311 69.155 68.868 -0.040 0.000 0.952 100 T HN 0.342 nan 8.240 nan 0.000 0.509 101 P HA 0.293 nan 4.420 nan 0.000 0.269 101 P C -0.379 176.776 177.300 -0.242 0.000 1.215 101 P CA -0.278 62.535 63.100 -0.479 0.000 0.780 101 P CB 1.260 32.838 31.700 -0.202 0.000 0.898 102 E N 1.085 121.196 120.200 -0.148 0.000 2.369 102 E HA 0.435 4.810 4.350 0.041 0.000 0.270 102 E C -2.043 174.545 176.600 -0.019 0.000 0.909 102 E CA -1.807 54.554 56.400 -0.065 0.000 0.775 102 E CB 0.935 30.609 29.700 -0.042 0.000 1.270 102 E HN 0.482 nan 8.360 nan 0.000 0.445 103 P HA 0.186 nan 4.420 nan 0.000 0.272 103 P C -0.916 176.393 177.300 0.015 0.000 1.223 103 P CA -0.284 62.819 63.100 0.004 0.000 0.784 103 P CB 0.776 32.479 31.700 0.004 0.000 0.923 104 A N 0.000 122.831 122.820 0.019 0.000 2.254 104 A HA 0.000 4.345 4.320 0.041 0.000 0.244 104 A CA 0.000 52.051 52.037 0.024 0.000 0.836 104 A CB 0.000 19.014 19.000 0.024 0.000 0.831 104 A HN 0.000 nan 8.150 nan 0.000 0.486