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 3aoh_1_E DATA FIRST_RESID 2 DATA SEQUENCE AEPGIDKLFG MVDSKYRLTV VVAKRAQQLL RHGFKNTVLE PEERPKMQTL DATA SEQUENCE EGLFDDPNAV TWAMKELLTG RLVFGENLVP EDRLQKEMER LYP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.555 177.584 -0.049 0.000 1.274 2 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 2 A CB 0.000 18.958 19.000 -0.070 0.000 0.831 3 E N 1.086 121.244 120.200 -0.069 0.000 2.214 3 E HA 0.556 4.906 4.350 0.000 0.000 0.274 3 E C -2.559 173.999 176.600 -0.071 0.000 0.977 3 E CA -1.861 54.501 56.400 -0.063 0.000 0.827 3 E CB 0.605 30.261 29.700 -0.072 0.000 1.130 3 E HN 0.259 nan 8.360 nan 0.000 0.394 4 P HA 0.008 nan 4.420 nan 0.000 0.253 4 P C 0.351 177.612 177.300 -0.066 0.000 1.170 4 P CA 0.713 63.782 63.100 -0.051 0.000 0.806 4 P CB -0.042 31.634 31.700 -0.040 0.000 0.775 5 G N 3.967 112.726 108.800 -0.069 0.000 2.416 5 G HA2 -0.332 3.628 3.960 0.000 0.000 0.301 5 G HA3 -0.332 3.628 3.960 0.000 0.000 0.301 5 G C 0.940 175.775 174.900 -0.109 0.000 0.985 5 G CA 0.299 45.354 45.100 -0.075 0.000 0.934 5 G HN 0.582 nan 8.290 nan 0.000 0.513 6 I N -0.325 120.144 120.570 -0.168 0.000 2.248 6 I HA -0.132 4.039 4.170 0.000 0.000 0.248 6 I C 2.043 177.955 176.117 -0.341 0.000 1.107 6 I CA 2.234 63.361 61.300 -0.287 0.000 1.373 6 I CB -0.172 37.581 38.000 -0.410 0.000 1.055 6 I HN 0.366 nan 8.210 nan 0.000 0.418 7 D N 0.376 120.627 120.400 -0.248 0.000 2.104 7 D HA -0.222 4.418 4.640 0.000 0.000 0.194 7 D C 2.084 178.367 176.300 -0.028 0.000 0.994 7 D CA 1.454 55.369 54.000 -0.141 0.000 0.830 7 D CB 0.038 40.786 40.800 -0.086 0.000 0.959 7 D HN 0.321 nan 8.370 nan 0.000 0.452 8 K N 0.673 121.053 120.400 -0.033 0.000 2.032 8 K HA -0.106 4.214 4.320 0.000 0.000 0.209 8 K C 2.252 178.871 176.600 0.032 0.000 1.048 8 K CA 0.529 56.818 56.287 0.003 0.000 0.927 8 K CB -0.467 32.027 32.500 -0.009 0.000 0.712 8 K HN 0.108 nan 8.250 nan 0.000 0.441 9 L N -0.463 120.769 121.223 0.014 0.000 1.970 9 L HA -0.205 4.136 4.340 0.000 0.000 0.212 9 L C 2.215 179.194 176.870 0.181 0.000 1.071 9 L CA 1.588 56.461 54.840 0.055 0.000 0.751 9 L CB -0.479 41.597 42.059 0.028 0.000 0.889 9 L HN 0.203 nan 8.230 nan 0.000 0.432 10 F N -0.175 119.742 119.950 -0.055 0.000 2.147 10 F HA -0.269 4.258 4.527 0.000 0.000 0.301 10 F C 2.391 178.172 175.800 -0.032 0.000 1.084 10 F CA 0.578 58.545 58.000 -0.055 0.000 1.268 10 F CB -0.543 38.424 39.000 -0.056 0.000 1.009 10 F HN 0.210 nan 8.300 nan 0.000 0.486 11 G N -0.348 108.560 108.800 0.180 0.000 2.443 11 G HA2 -0.205 3.755 3.960 0.000 0.000 0.219 11 G HA3 -0.205 3.755 3.960 0.000 0.000 0.219 11 G C 1.426 176.379 174.900 0.089 0.000 1.131 11 G CA 0.322 45.484 45.100 0.104 0.000 0.775 11 G HN 0.283 nan 8.290 nan 0.000 0.547 12 M N 0.651 120.307 119.600 0.093 0.000 2.659 12 M HA 0.171 4.651 4.480 0.000 0.000 0.243 12 M C 0.310 176.693 176.300 0.138 0.000 1.111 12 M CA 0.192 55.564 55.300 0.119 0.000 1.070 12 M CB 0.250 32.909 32.600 0.098 0.000 1.525 12 M HN 0.123 nan 8.290 nan 0.000 0.517 13 V N -2.999 116.955 119.914 0.067 0.000 2.823 13 V HA 0.360 4.480 4.120 0.000 0.000 0.312 13 V C -0.051 176.057 176.094 0.024 0.000 1.072 13 V CA -0.922 61.410 62.300 0.053 0.000 0.937 13 V CB 1.567 33.363 31.823 -0.046 0.000 1.013 13 V HN 0.303 nan 8.190 nan 0.000 0.430 14 D N 1.665 122.090 120.400 0.043 0.000 2.269 14 D HA 0.112 4.752 4.640 0.000 0.000 0.208 14 D C 0.860 177.147 176.300 -0.022 0.000 0.963 14 D CA 1.169 55.180 54.000 0.018 0.000 0.864 14 D CB 0.181 41.003 40.800 0.037 0.000 0.936 14 D HN 0.703 nan 8.370 nan 0.000 0.505 15 S N -1.208 114.462 115.700 -0.050 0.000 2.546 15 S HA 0.259 4.729 4.470 0.000 0.000 0.272 15 S C 0.321 174.786 174.600 -0.225 0.000 1.140 15 S CA -1.000 57.143 58.200 -0.095 0.000 0.920 15 S CB 1.606 64.814 63.200 0.013 0.000 1.083 15 S HN 0.096 nan 8.310 nan 0.000 0.476 16 K N 2.839 122.963 120.400 -0.459 0.000 2.001 16 K HA -0.235 4.085 4.320 0.000 0.000 0.223 16 K C 1.022 177.287 176.600 -0.558 0.000 1.055 16 K CA 2.653 58.444 56.287 -0.827 0.000 0.965 16 K CB -0.706 31.112 32.500 -1.136 0.000 0.730 16 K HN 0.793 nan 8.250 nan 0.000 0.449 17 Y N 0.519 120.722 120.300 -0.162 0.000 2.283 17 Y HA -0.265 4.285 4.550 0.000 0.000 0.285 17 Y C 2.574 178.438 175.900 -0.060 0.000 1.176 17 Y CA 1.781 59.833 58.100 -0.080 0.000 1.229 17 Y CB -0.639 37.788 38.460 -0.055 0.000 0.975 17 Y HN 0.312 nan 8.280 nan 0.000 0.537 18 R N 0.845 121.365 120.500 0.033 0.000 2.070 18 R HA -0.177 4.163 4.340 0.000 0.000 0.233 18 R C 2.075 178.358 176.300 -0.027 0.000 1.137 18 R CA 1.515 57.626 56.100 0.019 0.000 0.945 18 R CB -1.108 29.199 30.300 0.011 0.000 0.845 18 R HN 0.361 nan 8.270 nan 0.000 0.430 19 L N 0.778 121.952 121.223 -0.081 0.000 2.021 19 L HA -0.228 4.112 4.340 0.000 0.000 0.215 19 L C 1.860 178.714 176.870 -0.028 0.000 1.074 19 L CA 2.749 57.543 54.840 -0.077 0.000 0.760 19 L CB -1.068 40.980 42.059 -0.019 0.000 0.889 19 L HN 0.522 nan 8.230 nan 0.000 0.433 20 T N -1.751 112.807 114.554 0.006 0.000 2.622 20 T HA -0.222 4.128 4.350 0.000 0.000 0.266 20 T C 1.910 176.630 174.700 0.033 0.000 1.047 20 T CA 1.887 64.010 62.100 0.039 0.000 1.159 20 T CB -1.179 67.733 68.868 0.073 0.000 0.863 20 T HN 0.237 nan 8.240 nan 0.000 0.422 21 V N 2.010 121.948 119.914 0.040 0.000 2.282 21 V HA -0.214 3.906 4.120 0.000 0.000 0.249 21 V C 2.852 178.960 176.094 0.024 0.000 1.057 21 V CA 1.854 64.177 62.300 0.039 0.000 1.032 21 V CB -1.281 30.570 31.823 0.047 0.000 0.645 21 V HN 0.389 nan 8.190 nan 0.000 0.447 22 V N -0.291 119.621 119.914 -0.004 0.000 2.237 22 V HA -0.242 3.878 4.120 0.000 0.000 0.245 22 V C 2.431 178.514 176.094 -0.019 0.000 1.046 22 V CA 1.998 64.281 62.300 -0.028 0.000 1.007 22 V CB -0.924 30.808 31.823 -0.150 0.000 0.638 22 V HN 0.379 nan 8.190 nan 0.000 0.445 23 V N 0.607 120.504 119.914 -0.028 0.000 2.250 23 V HA -0.382 3.738 4.120 0.000 0.000 0.253 23 V C 2.756 178.867 176.094 0.028 0.000 1.065 23 V CA 2.632 64.933 62.300 0.001 0.000 1.039 23 V CB -1.440 30.392 31.823 0.016 0.000 0.647 23 V HN 0.599 nan 8.190 nan 0.000 0.446 24 A N -0.304 122.535 122.820 0.032 0.000 1.824 24 A HA -0.264 4.056 4.320 0.000 0.000 0.215 24 A C 2.231 179.840 177.584 0.041 0.000 1.209 24 A CA 2.218 54.279 52.037 0.039 0.000 0.614 24 A CB -0.682 18.341 19.000 0.038 0.000 0.852 24 A HN 0.537 nan 8.150 nan 0.000 0.447 25 K N -1.001 119.424 120.400 0.041 0.000 2.173 25 K HA -0.246 4.074 4.320 0.000 0.000 0.207 25 K C 2.210 178.842 176.600 0.054 0.000 1.046 25 K CA 1.773 58.089 56.287 0.048 0.000 0.929 25 K CB -0.169 32.364 32.500 0.054 0.000 0.720 25 K HN 0.348 nan 8.250 nan 0.000 0.453 26 R N 1.072 121.602 120.500 0.050 0.000 2.148 26 R HA 0.019 4.359 4.340 0.000 0.000 0.223 26 R C 1.795 178.124 176.300 0.049 0.000 1.088 26 R CA 1.446 57.576 56.100 0.051 0.000 0.985 26 R CB -0.463 29.863 30.300 0.043 0.000 0.880 26 R HN 0.167 nan 8.270 nan 0.000 0.451 27 A N 0.157 123.010 122.820 0.056 0.000 1.968 27 A HA -0.093 4.227 4.320 0.000 0.000 0.217 27 A C 1.971 179.590 177.584 0.058 0.000 1.169 27 A CA 1.074 53.151 52.037 0.067 0.000 0.638 27 A CB -0.305 18.739 19.000 0.073 0.000 0.812 27 A HN 0.481 nan 8.150 nan 0.000 0.446 28 Q N -0.427 119.399 119.800 0.044 0.000 2.016 28 Q HA -0.201 4.139 4.340 0.000 0.000 0.200 28 Q C 2.185 178.198 176.000 0.020 0.000 0.978 28 Q CA 1.614 57.434 55.803 0.027 0.000 0.833 28 Q CB -0.255 28.495 28.738 0.021 0.000 0.895 28 Q HN 0.776 nan 8.270 nan 0.000 0.427 29 Q N 0.353 120.187 119.800 0.056 0.000 2.297 29 Q HA -0.155 4.185 4.340 0.000 0.000 0.208 29 Q C 1.993 178.031 176.000 0.064 0.000 0.981 29 Q CA 0.760 56.644 55.803 0.134 0.000 0.876 29 Q CB -0.114 28.733 28.738 0.181 0.000 0.921 29 Q HN 0.302 nan 8.270 nan 0.000 0.446 30 L N 0.127 121.346 121.223 -0.008 0.000 2.093 30 L HA -0.183 4.157 4.340 0.000 0.000 0.208 30 L C 1.957 178.835 176.870 0.014 0.000 1.085 30 L CA 0.945 55.694 54.840 -0.152 0.000 0.755 30 L CB -0.125 41.782 42.059 -0.252 0.000 0.904 30 L HN 0.302 nan 8.230 nan 0.000 0.435 31 L N -2.866 118.448 121.223 0.152 0.000 2.200 31 L HA 0.122 4.462 4.340 0.000 0.000 0.200 31 L C 2.473 179.366 176.870 0.037 0.000 1.072 31 L CA 0.975 55.925 54.840 0.184 0.000 0.787 31 L CB -1.235 40.872 42.059 0.081 0.000 0.957 31 L HN -0.010 nan 8.230 nan 0.000 0.459 32 R N -0.084 120.378 120.500 -0.064 0.000 2.132 32 R HA -0.220 4.120 4.340 0.000 0.000 0.233 32 R C 1.915 178.101 176.300 -0.190 0.000 1.125 32 R CA 2.233 58.213 56.100 -0.200 0.000 0.914 32 R CB -0.798 29.245 30.300 -0.427 0.000 0.845 32 R HN 0.546 nan 8.270 nan 0.000 0.431 33 H N 0.266 119.351 119.070 0.025 0.000 2.574 33 H HA 0.195 4.751 4.556 0.000 0.000 0.277 33 H C 0.594 175.934 175.328 0.019 0.000 1.058 33 H CA 0.944 57.014 56.048 0.037 0.000 1.171 33 H CB -0.602 29.183 29.762 0.039 0.000 1.304 33 H HN 0.627 nan 8.280 nan 0.000 0.620 34 G N 0.225 109.077 108.800 0.087 0.000 2.675 34 G HA2 -0.234 3.726 3.960 0.000 0.000 0.686 34 G HA3 -0.234 3.726 3.960 0.000 0.000 0.686 34 G C -0.360 174.590 174.900 0.083 0.000 1.215 34 G CA -0.632 44.520 45.100 0.088 0.000 0.777 34 G HN 0.249 nan 8.290 nan 0.000 0.638 35 F N 0.771 120.672 119.950 -0.082 0.000 2.731 35 F HA 0.325 4.852 4.527 0.000 0.000 0.304 35 F C 2.086 177.833 175.800 -0.089 0.000 1.133 35 F CA 0.238 58.154 58.000 -0.139 0.000 1.380 35 F CB 0.378 39.253 39.000 -0.208 0.000 1.079 35 F HN 0.328 nan 8.300 nan 0.000 0.550 36 K N -0.163 120.207 120.400 -0.049 0.000 2.372 36 K HA 0.185 4.505 4.320 0.000 0.000 0.200 36 K C 0.051 176.548 176.600 -0.171 0.000 1.022 36 K CA 0.093 56.355 56.287 -0.042 0.000 1.125 36 K CB -0.304 32.222 32.500 0.043 0.000 0.855 36 K HN 0.376 nan 8.250 nan 0.000 0.524 37 N N 1.973 120.472 118.700 -0.334 0.000 2.878 37 N HA -0.029 4.711 4.740 0.000 0.000 0.282 37 N C 0.115 175.448 175.510 -0.295 0.000 1.284 37 N CA 0.080 52.808 53.050 -0.536 0.000 1.053 37 N CB 0.398 38.500 38.487 -0.642 0.000 1.382 37 N HN 0.025 nan 8.380 nan 0.000 0.529 38 T N -0.891 113.575 114.554 -0.147 0.000 2.893 38 T HA 0.354 4.704 4.350 0.000 0.000 0.279 38 T C 1.111 175.794 174.700 -0.028 0.000 0.991 38 T CA -0.571 61.503 62.100 -0.042 0.000 0.950 38 T CB 1.488 70.403 68.868 0.079 0.000 1.223 38 T HN 0.011 nan 8.240 nan 0.000 0.585 39 V N -0.273 119.628 119.914 -0.022 0.000 3.411 39 V HA 0.367 4.487 4.120 0.000 0.000 0.287 39 V C 0.221 176.291 176.094 -0.039 0.000 1.543 39 V CA 0.030 62.320 62.300 -0.017 0.000 1.028 39 V CB 0.072 31.893 31.823 -0.003 0.000 0.840 39 V HN 0.609 nan 8.190 nan 0.000 0.435 40 L N -0.542 120.635 121.223 -0.076 0.000 3.347 40 L HA 0.600 4.940 4.340 0.000 0.000 0.306 40 L C 1.553 178.335 176.870 -0.148 0.000 1.301 40 L CA 0.359 55.136 54.840 -0.106 0.000 0.985 40 L CB 0.037 42.023 42.059 -0.122 0.000 1.400 40 L HN 0.195 nan 8.230 nan 0.000 0.601 41 E N 0.906 121.037 120.200 -0.116 0.000 2.150 41 E HA -0.042 4.308 4.350 0.000 0.000 0.193 41 E C -1.112 175.401 176.600 -0.144 0.000 0.985 41 E CA 0.918 57.241 56.400 -0.129 0.000 0.814 41 E CB -1.560 28.117 29.700 -0.038 0.000 0.752 41 E HN 0.442 nan 8.360 nan 0.000 0.466 42 P HA -0.212 nan 4.420 nan 0.000 0.203 42 P C 0.680 177.896 177.300 -0.140 0.000 1.087 42 P CA 1.702 64.740 63.100 -0.103 0.000 0.952 42 P CB -0.297 31.362 31.700 -0.069 0.000 0.758 43 E N -0.156 119.971 120.200 -0.122 0.000 2.202 43 E HA 0.246 4.596 4.350 0.000 0.000 0.272 43 E C -0.522 175.995 176.600 -0.138 0.000 0.951 43 E CA -0.677 55.648 56.400 -0.125 0.000 0.813 43 E CB 1.338 30.988 29.700 -0.084 0.000 1.151 43 E HN -0.082 nan 8.360 nan 0.000 0.398 44 E N 0.220 120.336 120.200 -0.139 0.000 2.637 44 E HA -0.228 4.122 4.350 0.000 0.000 0.265 44 E C -0.739 175.757 176.600 -0.174 0.000 1.073 44 E CA 1.046 57.370 56.400 -0.126 0.000 0.778 44 E CB -1.251 28.391 29.700 -0.095 0.000 1.362 44 E HN 0.663 nan 8.360 nan 0.000 0.413 45 R N -0.927 119.428 120.500 -0.241 0.000 2.490 45 R HA 0.488 4.828 4.340 0.000 0.000 0.280 45 R C -2.085 174.094 176.300 -0.201 0.000 1.077 45 R CA -1.650 54.257 56.100 -0.321 0.000 1.065 45 R CB 0.211 30.291 30.300 -0.366 0.000 1.003 45 R HN -0.220 nan 8.270 nan 0.000 0.470 46 P HA -0.152 nan 4.420 nan 0.000 0.271 46 P C -1.054 176.386 177.300 0.234 0.000 1.197 46 P CA 0.574 63.630 63.100 -0.074 0.000 0.777 46 P CB 0.375 31.942 31.700 -0.221 0.000 0.827 47 K N 0.254 120.778 120.400 0.208 0.000 2.556 47 K HA 0.717 5.037 4.320 0.000 0.000 0.274 47 K C -1.113 175.525 176.600 0.062 0.000 0.966 47 K CA -0.978 55.428 56.287 0.198 0.000 0.865 47 K CB 1.828 34.495 32.500 0.278 0.000 1.444 47 K HN 0.253 nan 8.250 nan 0.000 0.433 48 M N 0.816 120.389 119.600 -0.044 0.000 2.821 48 M HA 0.193 4.673 4.480 0.000 0.000 0.304 48 M C -0.021 176.244 176.300 -0.059 0.000 1.233 48 M CA -0.483 54.793 55.300 -0.040 0.000 0.851 48 M CB 2.219 34.789 32.600 -0.050 0.000 1.723 48 M HN 0.712 nan 8.290 nan 0.000 0.493 49 Q N -0.747 119.031 119.800 -0.038 0.000 2.396 49 Q HA 0.119 4.459 4.340 0.000 0.000 0.209 49 Q C 1.264 177.242 176.000 -0.036 0.000 0.906 49 Q CA 0.987 56.770 55.803 -0.032 0.000 0.927 49 Q CB 0.296 29.025 28.738 -0.016 0.000 1.069 49 Q HN 0.788 nan 8.270 nan 0.000 0.523 50 T N 0.070 114.597 114.554 -0.044 0.000 3.010 50 T HA 0.221 4.571 4.350 0.000 0.000 0.252 50 T C -0.012 174.659 174.700 -0.048 0.000 1.047 50 T CA 0.430 62.506 62.100 -0.039 0.000 1.140 50 T CB 0.187 69.034 68.868 -0.034 0.000 0.885 50 T HN 0.189 nan 8.240 nan 0.000 0.464 51 L N -1.180 119.999 121.223 -0.073 0.000 2.516 51 L HA 0.616 4.956 4.340 0.000 0.000 0.267 51 L C -0.086 176.683 176.870 -0.169 0.000 0.957 51 L CA -0.854 53.932 54.840 -0.090 0.000 0.860 51 L CB 1.412 43.428 42.059 -0.072 0.000 1.265 51 L HN -0.325 nan 8.230 nan 0.000 0.403 52 E N 2.343 122.417 120.200 -0.211 0.000 2.426 52 E HA -0.128 4.222 4.350 0.000 0.000 0.209 52 E C 1.570 177.640 176.600 -0.883 0.000 1.247 52 E CA 0.965 57.093 56.400 -0.452 0.000 0.984 52 E CB -0.437 29.075 29.700 -0.314 0.000 0.956 52 E HN 0.988 nan 8.360 nan 0.000 0.618 53 G N 0.456 108.973 108.800 -0.471 0.000 2.807 53 G HA2 -0.156 3.804 3.960 0.000 0.000 0.207 53 G HA3 -0.156 3.804 3.960 0.000 0.000 0.207 53 G C 1.300 176.039 174.900 -0.270 0.000 1.151 53 G CA -0.232 44.649 45.100 -0.364 0.000 0.800 53 G HN 0.352 nan 8.290 nan 0.000 0.523 54 L N -0.358 120.683 121.223 -0.303 0.000 2.633 54 L HA 0.182 4.522 4.340 0.000 0.000 0.235 54 L C 1.936 179.033 176.870 0.379 0.000 1.163 54 L CA 0.454 55.324 54.840 0.050 0.000 0.859 54 L CB -0.262 41.869 42.059 0.120 0.000 0.973 54 L HN 0.370 nan 8.230 nan 0.000 0.451 55 F N -1.056 119.039 119.950 0.242 0.000 2.451 55 F HA -0.151 4.376 4.527 0.000 0.000 0.299 55 F C 1.816 177.828 175.800 0.354 0.000 1.101 55 F CA -0.110 58.076 58.000 0.309 0.000 1.436 55 F CB -0.058 39.047 39.000 0.174 0.000 1.074 55 F HN 0.239 nan 8.300 nan 0.000 0.553 56 D N -0.217 120.388 120.400 0.342 0.000 2.468 56 D HA -0.002 4.638 4.640 0.000 0.000 0.243 56 D C -0.014 176.272 176.300 -0.024 0.000 0.994 56 D CA 1.185 55.295 54.000 0.184 0.000 0.932 56 D CB -0.146 40.699 40.800 0.075 0.000 1.078 56 D HN 0.326 nan 8.370 nan 0.000 0.473 57 D N -0.517 119.785 120.400 -0.163 0.000 2.752 57 D HA 0.168 4.808 4.640 0.000 0.000 0.242 57 D C -2.261 173.829 176.300 -0.349 0.000 1.295 57 D CA -1.008 52.674 54.000 -0.531 0.000 0.846 57 D CB 1.569 42.018 40.800 -0.584 0.000 1.454 57 D HN 0.028 nan 8.370 nan 0.000 0.535 58 P HA 0.231 nan 4.420 nan 0.000 0.212 58 P C -0.485 176.749 177.300 -0.110 0.000 1.131 58 P CA -0.062 62.996 63.100 -0.070 0.000 0.746 58 P CB 0.419 32.191 31.700 0.120 0.000 1.047 59 N N -0.819 117.897 118.700 0.026 0.000 2.443 59 N HA 0.331 5.071 4.740 0.000 0.000 0.295 59 N C 0.575 176.133 175.510 0.080 0.000 1.076 59 N CA -0.016 53.059 53.050 0.041 0.000 0.919 59 N CB 2.020 40.570 38.487 0.105 0.000 1.176 59 N HN 0.198 nan 8.380 nan 0.000 0.487 60 A N 3.047 125.906 122.820 0.066 0.000 1.831 60 A HA -0.060 4.260 4.320 0.000 0.000 0.213 60 A C 2.174 179.884 177.584 0.211 0.000 1.223 60 A CA 2.085 54.209 52.037 0.145 0.000 0.604 60 A CB -1.422 17.652 19.000 0.123 0.000 0.878 60 A HN 0.761 nan 8.150 nan 0.000 0.450 61 V N -0.909 119.094 119.914 0.148 0.000 2.357 61 V HA -0.326 3.794 4.120 0.000 0.000 0.257 61 V C 2.127 178.331 176.094 0.182 0.000 1.082 61 V CA 3.136 65.519 62.300 0.137 0.000 1.078 61 V CB -2.303 29.574 31.823 0.090 0.000 0.663 61 V HN 0.542 nan 8.190 nan 0.000 0.455 62 T N -1.201 113.497 114.554 0.241 0.000 2.665 62 T HA -0.232 4.118 4.350 0.000 0.000 0.268 62 T C 1.429 176.299 174.700 0.283 0.000 1.035 62 T CA 2.186 64.439 62.100 0.254 0.000 1.151 62 T CB -0.583 68.482 68.868 0.328 0.000 0.862 62 T HN 0.698 nan 8.240 nan 0.000 0.438 63 W N 1.729 123.064 121.300 0.058 0.000 2.332 63 W HA 0.123 4.783 4.660 0.000 0.000 0.321 63 W C 2.997 179.509 176.519 -0.012 0.000 1.219 63 W CA 0.403 57.761 57.345 0.021 0.000 1.277 63 W CB -1.545 27.915 29.460 -0.000 0.000 1.161 63 W HN 0.298 nan 8.180 nan 0.000 0.476 64 A N 0.272 123.242 122.820 0.251 0.000 1.882 64 A HA -0.352 3.968 4.320 0.000 0.000 0.220 64 A C 2.039 179.657 177.584 0.056 0.000 1.253 64 A CA 3.074 55.181 52.037 0.116 0.000 0.664 64 A CB -1.232 17.823 19.000 0.092 0.000 0.838 64 A HN 0.318 nan 8.150 nan 0.000 0.460 65 M N -1.815 117.817 119.600 0.052 0.000 2.073 65 M HA -0.230 4.250 4.480 0.000 0.000 0.258 65 M C 2.299 178.591 176.300 -0.013 0.000 1.070 65 M CA 2.329 57.636 55.300 0.011 0.000 1.103 65 M CB -0.368 32.242 32.600 0.015 0.000 1.321 65 M HN 0.303 nan 8.290 nan 0.000 0.405 66 K N 0.469 120.854 120.400 -0.025 0.000 2.209 66 K HA -0.133 4.187 4.320 0.000 0.000 0.204 66 K C 1.583 178.138 176.600 -0.075 0.000 1.048 66 K CA 1.414 57.656 56.287 -0.075 0.000 0.940 66 K CB -0.044 32.365 32.500 -0.152 0.000 0.729 66 K HN 0.422 nan 8.250 nan 0.000 0.451 67 E N -0.678 119.493 120.200 -0.049 0.000 2.051 67 E HA -0.099 4.251 4.350 0.000 0.000 0.189 67 E C 1.619 178.214 176.600 -0.009 0.000 0.979 67 E CA 0.741 57.121 56.400 -0.033 0.000 0.803 67 E CB -0.049 29.647 29.700 -0.006 0.000 0.761 67 E HN 0.042 nan 8.360 nan 0.000 0.451 68 L N 1.111 122.329 121.223 -0.008 0.000 2.187 68 L HA -0.160 4.180 4.340 0.000 0.000 0.213 68 L C 2.256 179.123 176.870 -0.005 0.000 1.100 68 L CA 1.166 55.998 54.840 -0.013 0.000 0.765 68 L CB -0.589 41.430 42.059 -0.067 0.000 0.904 68 L HN 0.182 nan 8.230 nan 0.000 0.437 69 L N -0.911 120.303 121.223 -0.015 0.000 2.265 69 L HA -0.076 4.264 4.340 0.000 0.000 0.215 69 L C 0.842 177.712 176.870 -0.000 0.000 1.117 69 L CA 0.682 55.514 54.840 -0.013 0.000 0.782 69 L CB -0.189 41.853 42.059 -0.029 0.000 0.914 69 L HN 0.426 nan 8.230 nan 0.000 0.441 70 T N -3.360 111.195 114.554 0.002 0.000 2.925 70 T HA 0.483 4.833 4.350 0.000 0.000 0.285 70 T C 0.700 175.422 174.700 0.037 0.000 1.021 70 T CA -0.244 61.861 62.100 0.009 0.000 1.042 70 T CB 1.546 70.407 68.868 -0.010 0.000 1.037 70 T HN 0.100 nan 8.240 nan 0.000 0.481 71 G N 1.046 109.868 108.800 0.037 0.000 3.392 71 G HA2 0.138 4.098 3.960 0.000 0.000 0.247 71 G HA3 0.138 4.098 3.960 0.000 0.000 0.247 71 G C 1.093 176.020 174.900 0.045 0.000 1.161 71 G CA -0.643 44.489 45.100 0.053 0.000 1.739 71 G HN 0.598 nan 8.290 nan 0.000 0.619 72 R N -0.566 119.964 120.500 0.050 0.000 2.087 72 R HA 0.179 4.519 4.340 0.000 0.000 0.213 72 R C 0.300 176.637 176.300 0.061 0.000 1.137 72 R CA -0.033 56.092 56.100 0.041 0.000 1.022 72 R CB -0.618 29.697 30.300 0.025 0.000 0.920 72 R HN 0.255 nan 8.270 nan 0.000 0.451 73 L N 1.519 122.800 121.223 0.097 0.000 2.399 73 L HA 0.285 4.625 4.340 0.000 0.000 0.266 73 L C 0.037 177.025 176.870 0.196 0.000 1.114 73 L CA -0.688 54.233 54.840 0.135 0.000 0.804 73 L CB 1.256 43.404 42.059 0.147 0.000 1.146 73 L HN -0.173 nan 8.230 nan 0.000 0.451 74 V N 1.164 121.167 119.914 0.149 0.000 2.628 74 V HA 0.653 4.773 4.120 0.000 0.000 0.306 74 V C -0.652 175.514 176.094 0.121 0.000 1.045 74 V CA -0.772 61.530 62.300 0.004 0.000 0.905 74 V CB 1.403 33.185 31.823 -0.069 0.000 0.997 74 V HN 0.565 nan 8.190 nan 0.000 0.436 75 F N 0.571 120.531 119.950 0.017 0.000 2.569 75 F HA 1.015 5.542 4.527 0.000 0.000 0.312 75 F C 0.159 175.969 175.800 0.017 0.000 1.109 75 F CA -0.727 57.285 58.000 0.019 0.000 0.919 75 F CB 2.090 41.104 39.000 0.023 0.000 1.211 75 F HN 0.815 nan 8.300 nan 0.000 0.446 76 G N 1.348 110.196 108.800 0.081 0.000 2.677 76 G HA2 0.344 4.304 3.960 0.000 0.000 0.291 76 G HA3 0.344 4.304 3.960 0.000 0.000 0.291 76 G C -0.441 174.492 174.900 0.054 0.000 1.435 76 G CA -0.702 44.411 45.100 0.021 0.000 0.826 76 G HN 0.554 nan 8.290 nan 0.000 0.491 77 E N -0.126 120.097 120.200 0.037 0.000 2.023 77 E HA -0.126 4.224 4.350 0.000 0.000 0.196 77 E C 0.538 177.156 176.600 0.030 0.000 1.003 77 E CA 1.305 57.727 56.400 0.036 0.000 0.809 77 E CB 0.140 29.854 29.700 0.024 0.000 0.755 77 E HN 0.444 nan 8.360 nan 0.000 0.449 78 N N -0.084 118.626 118.700 0.017 0.000 2.752 78 N HA 0.067 4.807 4.740 0.000 0.000 0.260 78 N C 0.182 175.696 175.510 0.008 0.000 1.562 78 N CA -0.125 52.933 53.050 0.015 0.000 0.788 78 N CB 0.595 39.088 38.487 0.011 0.000 1.192 78 N HN -0.075 nan 8.380 nan 0.000 0.503 79 L N 0.726 121.955 121.223 0.011 0.000 2.034 79 L HA 0.333 4.673 4.340 0.000 0.000 0.203 79 L C -0.018 176.855 176.870 0.005 0.000 1.074 79 L CA 1.647 56.488 54.840 0.002 0.000 0.748 79 L CB 0.225 42.286 42.059 0.003 0.000 0.905 79 L HN 0.075 nan 8.230 nan 0.000 0.439 80 V N 0.319 120.242 119.914 0.014 0.000 2.555 80 V HA 0.370 4.490 4.120 0.000 0.000 0.302 80 V C -2.171 173.932 176.094 0.016 0.000 1.038 80 V CA -1.559 60.749 62.300 0.013 0.000 0.887 80 V CB 1.141 32.973 31.823 0.016 0.000 0.991 80 V HN 0.159 nan 8.190 nan 0.000 0.434 81 P HA 0.005 nan 4.420 nan 0.000 0.253 81 P C 0.899 178.209 177.300 0.018 0.000 1.170 81 P CA 0.401 63.508 63.100 0.012 0.000 0.806 81 P CB 0.297 32.002 31.700 0.008 0.000 0.775 82 E N 2.468 122.681 120.200 0.020 0.000 2.571 82 E HA -0.355 3.995 4.350 0.000 0.000 0.249 82 E C 1.290 177.908 176.600 0.029 0.000 1.061 82 E CA 2.157 58.573 56.400 0.026 0.000 1.264 82 E CB -0.772 28.942 29.700 0.022 0.000 1.145 82 E HN 0.626 nan 8.360 nan 0.000 0.484 83 D N -0.231 120.184 120.400 0.025 0.000 2.216 83 D HA -0.046 4.594 4.640 0.000 0.000 0.208 83 D C 2.023 178.338 176.300 0.025 0.000 0.960 83 D CA 0.272 54.289 54.000 0.027 0.000 0.861 83 D CB 0.000 40.814 40.800 0.023 0.000 0.985 83 D HN 0.046 nan 8.370 nan 0.000 0.493 84 R N 0.345 120.855 120.500 0.017 0.000 2.200 84 R HA -0.082 4.258 4.340 0.000 0.000 0.234 84 R C 2.474 178.780 176.300 0.009 0.000 1.127 84 R CA 0.509 56.615 56.100 0.011 0.000 0.989 84 R CB -0.166 30.138 30.300 0.006 0.000 0.869 84 R HN 0.263 nan 8.270 nan 0.000 0.459 85 L N 0.810 122.043 121.223 0.016 0.000 2.072 85 L HA -0.210 4.130 4.340 0.000 0.000 0.205 85 L C 2.383 179.256 176.870 0.005 0.000 1.079 85 L CA 1.428 56.274 54.840 0.011 0.000 0.752 85 L CB -0.198 41.876 42.059 0.026 0.000 0.906 85 L HN 0.296 nan 8.230 nan 0.000 0.436 86 Q N -0.452 119.374 119.800 0.044 0.000 2.297 86 Q HA -0.263 4.077 4.340 0.000 0.000 0.204 86 Q C 1.971 178.011 176.000 0.067 0.000 0.962 86 Q CA 1.407 57.265 55.803 0.091 0.000 0.879 86 Q CB -0.267 28.549 28.738 0.130 0.000 0.947 86 Q HN 0.476 nan 8.270 nan 0.000 0.462 87 K N 1.050 121.471 120.400 0.034 0.000 2.021 87 K HA -0.104 4.216 4.320 0.000 0.000 0.205 87 K C 1.949 178.548 176.600 -0.003 0.000 1.047 87 K CA 1.146 57.446 56.287 0.022 0.000 0.943 87 K CB 0.197 32.705 32.500 0.014 0.000 0.725 87 K HN 0.133 nan 8.250 nan 0.000 0.439 88 E N 0.430 120.616 120.200 -0.024 0.000 2.150 88 E HA -0.197 4.153 4.350 0.000 0.000 0.193 88 E C 1.948 178.494 176.600 -0.091 0.000 0.985 88 E CA 1.016 57.383 56.400 -0.055 0.000 0.814 88 E CB -0.092 29.577 29.700 -0.052 0.000 0.752 88 E HN 0.313 nan 8.360 nan 0.000 0.466 89 M N 1.231 120.777 119.600 -0.091 0.000 2.077 89 M HA -0.148 4.332 4.480 0.000 0.000 0.261 89 M C 1.750 178.050 176.300 0.000 0.000 1.070 89 M CA 1.631 56.861 55.300 -0.117 0.000 1.125 89 M CB -0.008 32.290 32.600 -0.502 0.000 1.339 89 M HN -0.033 nan 8.290 nan 0.000 0.409 90 E N -0.856 119.376 120.200 0.054 0.000 2.160 90 E HA -0.253 4.097 4.350 0.000 0.000 0.195 90 E C 2.111 178.743 176.600 0.054 0.000 0.991 90 E CA 1.186 57.667 56.400 0.135 0.000 0.810 90 E CB -0.420 29.360 29.700 0.134 0.000 0.742 90 E HN 0.488 nan 8.360 nan 0.000 0.466 91 R N 1.159 121.650 120.500 -0.015 0.000 2.073 91 R HA -0.105 4.235 4.340 0.000 0.000 0.234 91 R C 1.829 178.057 176.300 -0.120 0.000 1.134 91 R CA 1.173 57.240 56.100 -0.054 0.000 0.952 91 R CB -0.122 30.138 30.300 -0.066 0.000 0.850 91 R HN 0.203 nan 8.270 nan 0.000 0.433 92 L N 0.337 121.400 121.223 -0.267 0.000 2.611 92 L HA 0.157 4.497 4.340 0.000 0.000 0.229 92 L C -0.356 176.131 176.870 -0.638 0.000 1.137 92 L CA 0.016 54.557 54.840 -0.498 0.000 0.901 92 L CB 0.212 41.823 42.059 -0.746 0.000 1.098 92 L HN 0.180 nan 8.230 nan 0.000 0.456 93 Y N -0.882 119.423 120.300 0.009 0.000 2.317 93 Y HA 0.350 4.900 4.550 0.000 0.000 0.325 93 Y C -2.103 173.825 175.900 0.046 0.000 1.066 93 Y CA -2.251 55.866 58.100 0.028 0.000 1.203 93 Y CB 1.010 39.489 38.460 0.033 0.000 1.127 93 Y HN -0.042 nan 8.280 nan 0.000 0.451 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P CA 0.000 63.172 63.100 0.120 0.000 0.800 94 P CB 0.000 31.757 31.700 0.096 0.000 0.726