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 2o5j_1_E DATA FIRST_RESID 2 DATA SEQUENCE AEPGIDKLFG MVDSKYRLTV VVAKRAQQLL RHGFKNTVLE PEERPKMQTL DATA SEQUENCE EGLFDDPNAV TWAMKELLTG RLVFGENLVP EDRLQKEMER LYPVE 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 0.000 177.572 177.584 -0.021 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 2 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 3 E N 0.983 121.159 120.200 -0.040 0.000 2.248 3 E HA 0.547 4.897 4.350 0.000 0.000 0.272 3 E C -2.453 174.105 176.600 -0.070 0.000 1.008 3 E CA -1.633 54.738 56.400 -0.049 0.000 0.856 3 E CB 0.367 30.031 29.700 -0.061 0.000 1.120 3 E HN 0.320 nan 8.360 nan 0.000 0.397 4 P HA 0.018 nan 4.420 nan 0.000 0.262 4 P C 0.239 177.484 177.300 -0.092 0.000 1.182 4 P CA 0.381 63.445 63.100 -0.059 0.000 0.761 4 P CB 0.247 31.922 31.700 -0.041 0.000 0.795 5 G N 3.362 112.110 108.800 -0.086 0.000 2.359 5 G HA2 -0.299 3.661 3.960 0.000 0.000 0.278 5 G HA3 -0.299 3.661 3.960 0.000 0.000 0.278 5 G C 0.909 175.697 174.900 -0.186 0.000 0.872 5 G CA 0.143 45.180 45.100 -0.105 0.000 1.185 5 G HN 0.569 nan 8.290 nan 0.000 0.474 6 I N -0.316 120.091 120.570 -0.270 0.000 2.394 6 I HA -0.049 4.121 4.170 0.000 0.000 0.251 6 I C 2.007 177.699 176.117 -0.708 0.000 1.136 6 I CA 1.511 62.475 61.300 -0.560 0.000 1.425 6 I CB -0.102 37.525 38.000 -0.621 0.000 1.079 6 I HN 0.399 nan 8.210 nan 0.000 0.425 7 D N 0.389 120.596 120.400 -0.322 0.000 2.149 7 D HA -0.158 4.482 4.640 0.000 0.000 0.201 7 D C 2.005 178.284 176.300 -0.035 0.000 0.972 7 D CA 1.020 54.963 54.000 -0.095 0.000 0.835 7 D CB 0.015 40.812 40.800 -0.005 0.000 0.966 7 D HN 0.431 nan 8.370 nan 0.000 0.476 8 K N 0.784 121.143 120.400 -0.068 0.000 2.063 8 K HA -0.103 4.217 4.320 0.000 0.000 0.208 8 K C 2.389 178.979 176.600 -0.016 0.000 1.048 8 K CA 0.736 57.007 56.287 -0.027 0.000 0.928 8 K CB -0.156 32.323 32.500 -0.034 0.000 0.713 8 K HN 0.119 nan 8.250 nan 0.000 0.442 9 L N 0.085 121.258 121.223 -0.084 0.000 2.027 9 L HA -0.123 4.218 4.340 0.000 0.000 0.206 9 L C 2.419 179.323 176.870 0.057 0.000 1.074 9 L CA 1.357 56.157 54.840 -0.066 0.000 0.745 9 L CB -0.418 41.538 42.059 -0.172 0.000 0.898 9 L HN 0.168 nan 8.230 nan 0.000 0.433 10 F N -0.157 119.767 119.950 -0.043 0.000 2.161 10 F HA -0.211 4.316 4.527 0.000 0.000 0.300 10 F C 2.423 178.198 175.800 -0.043 0.000 1.089 10 F CA 0.585 58.552 58.000 -0.055 0.000 1.282 10 F CB -0.527 38.442 39.000 -0.051 0.000 1.010 10 F HN 0.175 nan 8.300 nan 0.000 0.485 11 G N -0.367 108.536 108.800 0.173 0.000 2.484 11 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 11 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 11 G C 1.516 176.470 174.900 0.090 0.000 1.130 11 G CA 0.188 45.348 45.100 0.100 0.000 0.784 11 G HN 0.251 nan 8.290 nan 0.000 0.543 12 M N 0.258 119.917 119.600 0.098 0.000 2.476 12 M HA 0.089 4.569 4.480 0.000 0.000 0.262 12 M C 0.081 176.472 176.300 0.152 0.000 1.079 12 M CA 0.464 55.849 55.300 0.140 0.000 1.104 12 M CB 0.198 32.889 32.600 0.152 0.000 1.409 12 M HN -0.049 nan 8.290 nan 0.000 0.467 13 V N -0.223 119.728 119.914 0.061 0.000 2.919 13 V HA 0.148 4.268 4.120 0.000 0.000 0.316 13 V C 0.314 176.427 176.094 0.031 0.000 1.077 13 V CA -0.816 61.499 62.300 0.025 0.000 0.977 13 V CB 1.643 33.409 31.823 -0.096 0.000 1.039 13 V HN 0.227 nan 8.190 nan 0.000 0.441 14 D N 0.222 120.644 120.400 0.036 0.000 2.277 14 D HA 0.022 4.662 4.640 0.000 0.000 0.208 14 D C 0.760 177.042 176.300 -0.031 0.000 0.962 14 D CA 0.801 54.810 54.000 0.016 0.000 0.865 14 D CB 0.291 41.113 40.800 0.037 0.000 0.939 14 D HN 0.446 nan 8.370 nan 0.000 0.510 15 S N -1.262 114.405 115.700 -0.055 0.000 2.536 15 S HA 0.295 4.765 4.470 0.000 0.000 0.271 15 S C 0.370 174.861 174.600 -0.181 0.000 1.134 15 S CA -0.896 57.234 58.200 -0.118 0.000 0.897 15 S CB 1.742 64.900 63.200 -0.069 0.000 1.094 15 S HN 0.044 nan 8.310 nan 0.000 0.473 16 K N 2.545 122.727 120.400 -0.362 0.000 2.015 16 K HA -0.188 4.132 4.320 0.000 0.000 0.216 16 K C 0.844 177.274 176.600 -0.282 0.000 1.052 16 K CA 2.225 58.206 56.287 -0.511 0.000 0.937 16 K CB -0.494 31.460 32.500 -0.909 0.000 0.719 16 K HN 0.773 nan 8.250 nan 0.000 0.446 17 Y N 0.675 120.922 120.300 -0.089 0.000 2.569 17 Y HA -0.093 4.457 4.550 0.000 0.000 0.293 17 Y C 2.438 178.315 175.900 -0.039 0.000 1.144 17 Y CA 1.050 59.119 58.100 -0.050 0.000 1.321 17 Y CB -0.489 37.944 38.460 -0.044 0.000 0.982 17 Y HN 0.225 nan 8.280 nan 0.000 0.558 18 R N 0.004 120.542 120.500 0.063 0.000 2.075 18 R HA -0.097 4.243 4.340 0.000 0.000 0.226 18 R C 2.132 178.412 176.300 -0.034 0.000 1.114 18 R CA 0.762 56.873 56.100 0.019 0.000 0.972 18 R CB -0.450 29.846 30.300 -0.007 0.000 0.869 18 R HN 0.315 nan 8.270 nan 0.000 0.437 19 L N 0.874 122.065 121.223 -0.053 0.000 2.042 19 L HA -0.148 4.192 4.340 0.000 0.000 0.210 19 L C 1.751 178.611 176.870 -0.017 0.000 1.076 19 L CA 2.154 56.943 54.840 -0.086 0.000 0.749 19 L CB -0.783 41.285 42.059 0.016 0.000 0.893 19 L HN 0.169 nan 8.230 nan 0.000 0.432 20 T N -0.795 113.797 114.554 0.063 0.000 2.708 20 T HA -0.168 4.182 4.350 0.000 0.000 0.266 20 T C 1.943 176.667 174.700 0.039 0.000 1.037 20 T CA 1.845 63.993 62.100 0.081 0.000 1.146 20 T CB -0.518 68.437 68.868 0.145 0.000 0.865 20 T HN 0.271 nan 8.240 nan 0.000 0.435 21 V N 1.371 121.305 119.914 0.033 0.000 2.343 21 V HA -0.146 3.974 4.120 0.000 0.000 0.247 21 V C 2.675 178.771 176.094 0.003 0.000 1.051 21 V CA 1.223 63.534 62.300 0.018 0.000 1.036 21 V CB -1.024 30.813 31.823 0.023 0.000 0.654 21 V HN 0.311 nan 8.190 nan 0.000 0.451 22 V N 0.065 119.963 119.914 -0.025 0.000 2.261 22 V HA -0.236 3.884 4.120 0.000 0.000 0.246 22 V C 2.489 178.572 176.094 -0.018 0.000 1.047 22 V CA 2.103 64.381 62.300 -0.036 0.000 1.015 22 V CB -0.656 31.070 31.823 -0.162 0.000 0.642 22 V HN 0.407 nan 8.190 nan 0.000 0.446 23 V N 0.503 120.401 119.914 -0.028 0.000 2.282 23 V HA -0.319 3.801 4.120 0.000 0.000 0.249 23 V C 2.735 178.833 176.094 0.006 0.000 1.057 23 V CA 2.255 64.553 62.300 -0.004 0.000 1.032 23 V CB -1.418 30.408 31.823 0.004 0.000 0.645 23 V HN 0.566 nan 8.190 nan 0.000 0.447 24 A N -0.300 122.524 122.820 0.008 0.000 1.851 24 A HA -0.279 4.041 4.320 0.000 0.000 0.216 24 A C 2.318 179.901 177.584 -0.001 0.000 1.195 24 A CA 2.258 54.300 52.037 0.007 0.000 0.622 24 A CB -0.593 18.413 19.000 0.010 0.000 0.831 24 A HN 0.514 nan 8.150 nan 0.000 0.444 25 K N -1.161 119.240 120.400 0.002 0.000 2.152 25 K HA -0.199 4.121 4.320 0.000 0.000 0.206 25 K C 2.313 178.908 176.600 -0.008 0.000 1.048 25 K CA 1.537 57.825 56.287 0.001 0.000 0.933 25 K CB -0.118 32.389 32.500 0.013 0.000 0.721 25 K HN 0.340 nan 8.250 nan 0.000 0.447 26 R N 1.206 121.702 120.500 -0.008 0.000 2.073 26 R HA -0.017 4.323 4.340 0.000 0.000 0.229 26 R C 1.872 178.135 176.300 -0.062 0.000 1.120 26 R CA 1.745 57.831 56.100 -0.023 0.000 0.967 26 R CB -0.756 29.545 30.300 0.001 0.000 0.862 26 R HN 0.133 nan 8.270 nan 0.000 0.436 27 A N 0.191 122.983 122.820 -0.048 0.000 1.933 27 A HA -0.192 4.128 4.320 0.000 0.000 0.218 27 A C 2.146 179.675 177.584 -0.092 0.000 1.175 27 A CA 1.579 53.570 52.037 -0.076 0.000 0.628 27 A CB -0.518 18.470 19.000 -0.021 0.000 0.814 27 A HN 0.526 nan 8.150 nan 0.000 0.444 28 Q N -1.030 118.737 119.800 -0.056 0.000 2.020 28 Q HA -0.252 4.088 4.340 0.000 0.000 0.202 28 Q C 2.349 178.307 176.000 -0.071 0.000 0.982 28 Q CA 2.091 57.863 55.803 -0.051 0.000 0.838 28 Q CB -0.184 28.536 28.738 -0.030 0.000 0.899 28 Q HN 0.846 nan 8.270 nan 0.000 0.423 29 Q N 0.012 119.778 119.800 -0.057 0.000 2.170 29 Q HA -0.178 4.162 4.340 0.000 0.000 0.203 29 Q C 1.892 177.827 176.000 -0.108 0.000 0.976 29 Q CA 0.886 56.679 55.803 -0.016 0.000 0.858 29 Q CB -0.065 28.677 28.738 0.005 0.000 0.907 29 Q HN 0.350 nan 8.270 nan 0.000 0.433 30 L N -0.026 121.061 121.223 -0.227 0.000 2.043 30 L HA -0.250 4.090 4.340 0.000 0.000 0.212 30 L C 2.001 178.570 176.870 -0.501 0.000 1.075 30 L CA 1.471 56.028 54.840 -0.472 0.000 0.752 30 L CB -0.186 41.474 42.059 -0.665 0.000 0.891 30 L HN 0.322 nan 8.230 nan 0.000 0.432 31 L N -2.408 118.665 121.223 -0.250 0.000 2.130 31 L HA -0.004 4.336 4.340 0.000 0.000 0.200 31 L C 2.536 179.393 176.870 -0.022 0.000 1.075 31 L CA 0.740 55.567 54.840 -0.022 0.000 0.768 31 L CB -0.759 41.329 42.059 0.048 0.000 0.933 31 L HN -0.046 nan 8.230 nan 0.000 0.451 32 R N -0.171 120.279 120.500 -0.084 0.000 2.113 32 R HA -0.154 4.186 4.340 0.000 0.000 0.231 32 R C 2.302 178.501 176.300 -0.168 0.000 1.129 32 R CA 1.771 57.778 56.100 -0.156 0.000 0.915 32 R CB -0.455 29.685 30.300 -0.266 0.000 0.837 32 R HN 0.415 nan 8.270 nan 0.000 0.430 33 H N -0.548 118.493 119.070 -0.048 0.000 2.567 33 H HA 0.116 4.672 4.556 0.000 0.000 0.276 33 H C 0.534 175.874 175.328 0.020 0.000 1.016 33 H CA 1.004 57.042 56.048 -0.018 0.000 1.186 33 H CB -0.058 29.668 29.762 -0.061 0.000 1.351 33 H HN 0.508 nan 8.280 nan 0.000 0.605 34 G N -0.177 108.677 108.800 0.090 0.000 2.697 34 G HA2 -0.186 3.774 3.960 0.000 0.000 0.684 34 G HA3 -0.186 3.774 3.960 0.000 0.000 0.684 34 G C -0.261 174.685 174.900 0.077 0.000 1.274 34 G CA -0.639 44.526 45.100 0.108 0.000 0.806 34 G HN 0.178 nan 8.290 nan 0.000 0.644 35 F N 0.930 120.845 119.950 -0.059 0.000 2.699 35 F HA 0.174 4.701 4.527 0.000 0.000 0.298 35 F C 2.351 178.078 175.800 -0.122 0.000 1.154 35 F CA 0.897 58.795 58.000 -0.170 0.000 1.457 35 F CB 0.383 39.236 39.000 -0.244 0.000 1.106 35 F HN 0.336 nan 8.300 nan 0.000 0.585 36 K N -0.056 120.424 120.400 0.134 0.000 2.487 36 K HA 0.038 4.358 4.320 0.000 0.000 0.192 36 K C -0.036 176.665 176.600 0.167 0.000 1.027 36 K CA 0.175 56.570 56.287 0.180 0.000 1.054 36 K CB -0.719 31.895 32.500 0.191 0.000 0.824 36 K HN 0.171 nan 8.250 nan 0.000 0.510 37 N N 1.774 120.508 118.700 0.057 0.000 3.027 37 N HA -0.034 4.706 4.740 0.000 0.000 0.309 37 N C -0.385 175.107 175.510 -0.030 0.000 1.222 37 N CA 0.376 53.413 53.050 -0.022 0.000 1.187 37 N CB 0.202 38.497 38.487 -0.320 0.000 1.458 37 N HN -0.030 nan 8.380 nan 0.000 0.535 38 T N -1.457 113.170 114.554 0.122 0.000 2.916 38 T HA 0.442 4.792 4.350 0.000 0.000 0.292 38 T C 0.736 175.510 174.700 0.123 0.000 1.064 38 T CA -0.817 61.378 62.100 0.158 0.000 1.011 38 T CB 1.067 70.158 68.868 0.372 0.000 1.152 38 T HN 0.027 nan 8.240 nan 0.000 0.510 39 V N 1.255 121.219 119.914 0.084 0.000 3.427 39 V HA 0.426 4.546 4.120 0.000 0.000 0.305 39 V C -0.234 175.869 176.094 0.016 0.000 1.412 39 V CA -0.230 62.101 62.300 0.052 0.000 1.086 39 V CB -0.348 31.499 31.823 0.039 0.000 0.964 39 V HN 0.588 nan 8.190 nan 0.000 0.439 40 L N -1.103 120.114 121.223 -0.011 0.000 2.508 40 L HA 0.571 4.911 4.340 0.000 0.000 0.276 40 L C 0.905 177.693 176.870 -0.138 0.000 1.456 40 L CA -0.056 54.745 54.840 -0.064 0.000 0.693 40 L CB -0.245 41.773 42.059 -0.068 0.000 0.965 40 L HN 0.093 nan 8.230 nan 0.000 0.517 41 E N -0.336 119.790 120.200 -0.123 0.000 2.060 41 E HA 0.163 4.513 4.350 0.000 0.000 0.189 41 E C -1.282 175.172 176.600 -0.243 0.000 0.974 41 E CA 0.610 56.880 56.400 -0.218 0.000 0.808 41 E CB -1.573 28.065 29.700 -0.104 0.000 0.768 41 E HN 0.374 nan 8.360 nan 0.000 0.453 42 P HA -0.257 nan 4.420 nan 0.000 0.234 42 P C 1.116 178.343 177.300 -0.121 0.000 0.905 42 P CA 2.331 65.369 63.100 -0.103 0.000 1.088 42 P CB -0.152 31.512 31.700 -0.060 0.000 0.681 43 E N -0.048 120.105 120.200 -0.078 0.000 1.997 43 E HA -0.136 4.214 4.350 0.000 0.000 0.201 43 E C 0.252 176.814 176.600 -0.063 0.000 1.011 43 E CA 1.168 57.539 56.400 -0.048 0.000 0.847 43 E CB -0.432 29.249 29.700 -0.032 0.000 0.787 43 E HN 0.485 nan 8.360 nan 0.000 0.472 44 E N 1.396 121.550 120.200 -0.078 0.000 2.092 44 E HA 0.287 4.637 4.350 0.000 0.000 0.271 44 E C -0.345 176.163 176.600 -0.154 0.000 0.919 44 E CA -0.363 55.991 56.400 -0.077 0.000 0.760 44 E CB 1.233 30.905 29.700 -0.047 0.000 1.106 44 E HN 0.189 nan 8.360 nan 0.000 0.408 45 R N 1.592 121.966 120.500 -0.209 0.000 2.947 45 R HA 0.615 4.955 4.340 0.000 0.000 0.253 45 R C -2.928 173.202 176.300 -0.283 0.000 1.208 45 R CA -2.286 53.595 56.100 -0.364 0.000 1.012 45 R CB -0.136 29.786 30.300 -0.630 0.000 1.267 45 R HN 0.085 nan 8.270 nan 0.000 0.473 46 P HA 0.043 nan 4.420 nan 0.000 0.266 46 P C -1.416 175.949 177.300 0.109 0.000 1.195 46 P CA 0.112 63.047 63.100 -0.274 0.000 0.768 46 P CB 0.484 31.751 31.700 -0.722 0.000 0.838 47 K N 2.175 122.669 120.400 0.157 0.000 2.557 47 K HA 0.630 4.950 4.320 0.000 0.000 0.261 47 K C -1.477 175.177 176.600 0.090 0.000 0.932 47 K CA -0.901 55.504 56.287 0.198 0.000 0.829 47 K CB 1.801 34.413 32.500 0.187 0.000 1.358 47 K HN 0.340 nan 8.250 nan 0.000 0.430 48 M N 1.597 121.224 119.600 0.045 0.000 2.821 48 M HA 0.233 4.713 4.480 0.000 0.000 0.304 48 M C -0.985 175.300 176.300 -0.025 0.000 1.233 48 M CA -0.365 54.947 55.300 0.021 0.000 0.851 48 M CB 2.217 34.838 32.600 0.035 0.000 1.723 48 M HN 0.827 nan 8.290 nan 0.000 0.493 49 Q N -0.953 118.834 119.800 -0.021 0.000 2.118 49 Q HA 0.249 4.589 4.340 0.000 0.000 0.219 49 Q C 0.647 176.625 176.000 -0.036 0.000 0.794 49 Q CA -0.040 55.741 55.803 -0.036 0.000 1.035 49 Q CB -0.024 28.700 28.738 -0.023 0.000 1.177 49 Q HN 0.760 nan 8.270 nan 0.000 0.478 50 T N 0.653 115.188 114.554 -0.032 0.000 3.007 50 T HA 0.160 4.510 4.350 0.000 0.000 0.270 50 T C 0.563 175.239 174.700 -0.040 0.000 1.107 50 T CA 1.314 63.396 62.100 -0.029 0.000 1.118 50 T CB -0.291 68.563 68.868 -0.023 0.000 0.889 50 T HN 0.468 nan 8.240 nan 0.000 0.506 51 L N -3.782 117.407 121.223 -0.057 0.000 3.042 51 L HA 0.616 4.956 4.340 0.000 0.000 0.282 51 L C -0.414 176.378 176.870 -0.129 0.000 1.032 51 L CA -0.988 53.802 54.840 -0.083 0.000 1.001 51 L CB 1.003 43.017 42.059 -0.075 0.000 1.587 51 L HN -0.561 nan 8.230 nan 0.000 0.368 52 E N 0.291 120.364 120.200 -0.210 0.000 2.403 52 E HA 0.186 4.536 4.350 0.000 0.000 0.188 52 E C 1.544 177.886 176.600 -0.430 0.000 1.056 52 E CA 0.649 56.836 56.400 -0.354 0.000 0.892 52 E CB 0.335 29.716 29.700 -0.531 0.000 1.049 52 E HN 0.877 nan 8.360 nan 0.000 0.465 53 G N 0.929 109.599 108.800 -0.215 0.000 2.621 53 G HA2 -0.243 3.717 3.960 0.000 0.000 0.215 53 G HA3 -0.243 3.717 3.960 0.000 0.000 0.215 53 G C 1.360 176.276 174.900 0.026 0.000 1.127 53 G CA 0.164 45.206 45.100 -0.096 0.000 0.747 53 G HN 0.341 nan 8.290 nan 0.000 0.561 54 L N -0.788 120.477 121.223 0.070 0.000 2.551 54 L HA 0.235 4.575 4.340 0.000 0.000 0.228 54 L C 2.107 179.292 176.870 0.524 0.000 1.153 54 L CA 0.183 55.175 54.840 0.252 0.000 0.851 54 L CB -0.172 42.035 42.059 0.246 0.000 0.959 54 L HN 0.336 nan 8.230 nan 0.000 0.451 55 F N -0.345 119.717 119.950 0.187 0.000 2.494 55 F HA -0.231 4.296 4.527 0.000 0.000 0.298 55 F C 1.755 177.795 175.800 0.401 0.000 1.106 55 F CA 0.218 58.371 58.000 0.256 0.000 1.452 55 F CB 0.087 39.166 39.000 0.132 0.000 1.085 55 F HN 0.337 nan 8.300 nan 0.000 0.569 56 D N -0.429 120.216 120.400 0.409 0.000 2.943 56 D HA 0.004 4.644 4.640 0.000 0.000 0.282 56 D C 0.286 176.413 176.300 -0.289 0.000 1.148 56 D CA 1.002 55.094 54.000 0.154 0.000 1.006 56 D CB -0.189 40.653 40.800 0.069 0.000 1.168 56 D HN 0.297 nan 8.370 nan 0.000 0.450 57 D N -0.819 119.329 120.400 -0.421 0.000 3.118 57 D HA 0.194 4.834 4.640 0.000 0.000 0.352 57 D C -2.231 173.745 176.300 -0.541 0.000 1.498 57 D CA -0.627 52.744 54.000 -1.049 0.000 0.759 57 D CB 0.550 40.858 40.800 -0.820 0.000 1.251 57 D HN 0.021 nan 8.370 nan 0.000 0.504 58 P HA 0.078 nan 4.420 nan 0.000 0.196 58 P C -0.405 176.897 177.300 0.004 0.000 1.130 58 P CA 0.385 63.465 63.100 -0.034 0.000 0.860 58 P CB 0.315 32.074 31.700 0.098 0.000 0.705 59 N N -0.681 118.111 118.700 0.154 0.000 2.419 59 N HA 0.351 5.091 4.740 0.000 0.000 0.277 59 N C 0.491 176.166 175.510 0.274 0.000 1.006 59 N CA -0.259 52.898 53.050 0.179 0.000 0.923 59 N CB 1.838 40.429 38.487 0.174 0.000 1.140 59 N HN 0.030 nan 8.380 nan 0.000 0.488 60 A N 2.297 125.248 122.820 0.219 0.000 1.835 60 A HA -0.153 4.167 4.320 0.000 0.000 0.215 60 A C 2.177 179.815 177.584 0.091 0.000 1.199 60 A CA 1.837 53.953 52.037 0.133 0.000 0.615 60 A CB -1.042 18.005 19.000 0.079 0.000 0.838 60 A HN 0.590 nan 8.150 nan 0.000 0.444 61 V N -2.107 117.868 119.914 0.100 0.000 2.594 61 V HA -0.189 3.931 4.120 0.000 0.000 0.253 61 V C 2.088 178.277 176.094 0.159 0.000 1.069 61 V CA 2.726 65.084 62.300 0.098 0.000 1.082 61 V CB -2.018 29.846 31.823 0.069 0.000 0.680 61 V HN 0.466 nan 8.190 nan 0.000 0.469 62 T N -0.739 113.948 114.554 0.222 0.000 2.803 62 T HA -0.182 4.168 4.350 0.000 0.000 0.269 62 T C 1.359 176.232 174.700 0.288 0.000 1.052 62 T CA 2.256 64.498 62.100 0.237 0.000 1.136 62 T CB -0.425 68.608 68.868 0.275 0.000 0.864 62 T HN 0.734 nan 8.240 nan 0.000 0.467 63 W N 1.344 122.677 121.300 0.055 0.000 2.444 63 W HA 0.343 5.003 4.660 0.000 0.000 0.308 63 W C 2.868 179.379 176.519 -0.012 0.000 1.183 63 W CA -0.011 57.349 57.345 0.025 0.000 1.340 63 W CB -1.421 28.045 29.460 0.009 0.000 1.138 63 W HN 0.198 nan 8.180 nan 0.000 0.510 64 A N 0.368 123.326 122.820 0.230 0.000 1.915 64 A HA -0.318 4.002 4.320 0.000 0.000 0.220 64 A C 2.025 179.657 177.584 0.079 0.000 1.198 64 A CA 2.852 54.953 52.037 0.107 0.000 0.647 64 A CB -1.019 18.014 19.000 0.055 0.000 0.825 64 A HN 0.294 nan 8.150 nan 0.000 0.456 65 M N -1.696 117.946 119.600 0.071 0.000 2.117 65 M HA -0.142 4.338 4.480 0.000 0.000 0.262 65 M C 2.261 178.575 176.300 0.022 0.000 1.065 65 M CA 2.029 57.347 55.300 0.030 0.000 1.114 65 M CB -0.319 32.291 32.600 0.016 0.000 1.361 65 M HN 0.357 nan 8.290 nan 0.000 0.408 66 K N 0.790 121.209 120.400 0.031 0.000 2.209 66 K HA -0.143 4.177 4.320 0.000 0.000 0.204 66 K C 1.428 178.025 176.600 -0.005 0.000 1.048 66 K CA 1.530 57.812 56.287 -0.009 0.000 0.940 66 K CB 0.048 32.516 32.500 -0.054 0.000 0.729 66 K HN 0.310 nan 8.250 nan 0.000 0.451 67 E N -0.862 119.356 120.200 0.030 0.000 2.075 67 E HA -0.003 4.347 4.350 0.000 0.000 0.190 67 E C 1.467 178.099 176.600 0.053 0.000 0.969 67 E CA 0.554 56.976 56.400 0.037 0.000 0.815 67 E CB 0.000 29.738 29.700 0.064 0.000 0.776 67 E HN 0.037 nan 8.360 nan 0.000 0.457 68 L N 0.923 122.187 121.223 0.068 0.000 2.187 68 L HA -0.141 4.199 4.340 0.000 0.000 0.213 68 L C 2.257 179.177 176.870 0.084 0.000 1.100 68 L CA 1.211 56.113 54.840 0.103 0.000 0.765 68 L CB -1.081 41.017 42.059 0.065 0.000 0.904 68 L HN 0.262 nan 8.230 nan 0.000 0.437 69 L N -1.456 119.789 121.223 0.037 0.000 2.131 69 L HA -0.036 4.304 4.340 0.000 0.000 0.210 69 L C 1.141 178.027 176.870 0.027 0.000 1.092 69 L CA 1.004 55.855 54.840 0.019 0.000 0.759 69 L CB -1.111 40.944 42.059 -0.008 0.000 0.903 69 L HN 0.166 nan 8.230 nan 0.000 0.435 70 T N -0.579 113.991 114.554 0.027 0.000 2.816 70 T HA 0.492 4.842 4.350 0.000 0.000 0.282 70 T C 0.855 175.579 174.700 0.040 0.000 0.993 70 T CA -0.121 61.992 62.100 0.022 0.000 0.994 70 T CB 1.131 70.004 68.868 0.009 0.000 1.025 70 T HN 0.273 nan 8.240 nan 0.000 0.529 71 G N -0.008 108.806 108.800 0.024 0.000 3.678 71 G HA2 0.113 4.073 3.960 0.000 0.000 0.287 71 G HA3 0.113 4.073 3.960 0.000 0.000 0.287 71 G C 1.188 176.091 174.900 0.004 0.000 1.280 71 G CA -0.583 44.529 45.100 0.020 0.000 1.118 71 G HN 0.473 nan 8.290 nan 0.000 0.563 72 R N -0.506 120.003 120.500 0.014 0.000 2.087 72 R HA 0.182 4.522 4.340 0.000 0.000 0.216 72 R C 0.541 176.841 176.300 -0.001 0.000 1.114 72 R CA -0.107 55.996 56.100 0.005 0.000 1.002 72 R CB -0.628 29.680 30.300 0.013 0.000 0.903 72 R HN 0.265 nan 8.270 nan 0.000 0.445 73 L N 1.326 122.565 121.223 0.026 0.000 2.472 73 L HA 0.141 4.481 4.340 0.000 0.000 0.260 73 L C 0.016 176.849 176.870 -0.060 0.000 1.209 73 L CA -0.206 54.651 54.840 0.028 0.000 0.817 73 L CB 0.916 43.039 42.059 0.107 0.000 1.106 73 L HN -0.094 nan 8.230 nan 0.000 0.479 74 V N -0.255 119.603 119.914 -0.092 0.000 2.623 74 V HA 0.538 4.658 4.120 0.000 0.000 0.304 74 V C -0.972 175.009 176.094 -0.188 0.000 1.054 74 V CA -0.765 61.360 62.300 -0.291 0.000 0.882 74 V CB 1.178 32.884 31.823 -0.194 0.000 1.002 74 V HN 0.507 nan 8.190 nan 0.000 0.424 75 F N 1.637 121.590 119.950 0.004 0.000 2.477 75 F HA 1.033 5.560 4.527 0.000 0.000 0.335 75 F C 0.345 176.150 175.800 0.008 0.000 1.130 75 F CA -0.941 57.063 58.000 0.007 0.000 0.948 75 F CB 1.684 40.692 39.000 0.013 0.000 1.154 75 F HN 0.801 nan 8.300 nan 0.000 0.439 76 G N 1.709 110.588 108.800 0.133 0.000 2.733 76 G HA2 0.312 4.272 3.960 0.000 0.000 0.288 76 G HA3 0.312 4.272 3.960 0.000 0.000 0.288 76 G C -0.353 174.600 174.900 0.087 0.000 1.373 76 G CA -0.607 44.545 45.100 0.087 0.000 0.895 76 G HN 0.557 nan 8.290 nan 0.000 0.479 77 E N -0.520 119.719 120.200 0.065 0.000 2.107 77 E HA -0.066 4.284 4.350 0.000 0.000 0.191 77 E C 0.014 176.636 176.600 0.037 0.000 0.982 77 E CA 0.734 57.165 56.400 0.052 0.000 0.809 77 E CB 0.219 29.944 29.700 0.042 0.000 0.756 77 E HN 0.398 nan 8.360 nan 0.000 0.459 78 N N 0.154 118.871 118.700 0.028 0.000 2.751 78 N HA 0.027 4.767 4.740 0.000 0.000 0.238 78 N C -0.004 175.512 175.510 0.011 0.000 1.351 78 N CA -0.037 53.024 53.050 0.019 0.000 0.751 78 N CB 0.573 39.069 38.487 0.015 0.000 1.342 78 N HN -0.021 nan 8.380 nan 0.000 0.540 79 L N 1.011 122.240 121.223 0.011 0.000 2.071 79 L HA 0.313 4.653 4.340 0.000 0.000 0.201 79 L C 0.326 177.195 176.870 -0.002 0.000 1.076 79 L CA 1.348 56.188 54.840 -0.001 0.000 0.755 79 L CB 0.080 42.137 42.059 -0.003 0.000 0.915 79 L HN 0.201 nan 8.230 nan 0.000 0.445 80 V N -0.205 119.711 119.914 0.002 0.000 2.577 80 V HA 0.357 4.477 4.120 0.000 0.000 0.303 80 V C -2.270 173.828 176.094 0.006 0.000 1.042 80 V CA -1.797 60.504 62.300 0.001 0.000 0.872 80 V CB 1.200 33.022 31.823 -0.002 0.000 0.998 80 V HN 0.100 nan 8.190 nan 0.000 0.423 81 P HA -0.061 nan 4.420 nan 0.000 0.255 81 P C 1.020 178.326 177.300 0.010 0.000 1.141 81 P CA 0.425 63.529 63.100 0.008 0.000 0.767 81 P CB 0.416 32.120 31.700 0.007 0.000 0.726 82 E N 3.218 123.425 120.200 0.012 0.000 2.246 82 E HA -0.339 4.011 4.350 0.000 0.000 0.232 82 E C 1.315 177.926 176.600 0.017 0.000 1.087 82 E CA 2.446 58.854 56.400 0.015 0.000 0.964 82 E CB -0.800 28.908 29.700 0.013 0.000 0.827 82 E HN 0.671 nan 8.360 nan 0.000 0.476 83 D N 0.040 120.450 120.400 0.016 0.000 2.262 83 D HA -0.056 4.584 4.640 0.000 0.000 0.212 83 D C 2.031 178.344 176.300 0.022 0.000 0.964 83 D CA 0.729 54.741 54.000 0.020 0.000 0.875 83 D CB -0.197 40.613 40.800 0.016 0.000 0.996 83 D HN 0.046 nan 8.370 nan 0.000 0.497 84 R N -0.200 120.310 120.500 0.017 0.000 2.241 84 R HA -0.007 4.333 4.340 0.000 0.000 0.224 84 R C 2.041 178.350 176.300 0.014 0.000 1.101 84 R CA 0.337 56.447 56.100 0.015 0.000 0.995 84 R CB -0.152 30.154 30.300 0.011 0.000 0.870 84 R HN 0.260 nan 8.270 nan 0.000 0.463 85 L N 0.957 122.188 121.223 0.013 0.000 2.044 85 L HA -0.176 4.164 4.340 0.000 0.000 0.205 85 L C 1.892 178.764 176.870 0.003 0.000 1.075 85 L CA 1.852 56.693 54.840 0.002 0.000 0.747 85 L CB -0.673 41.386 42.059 0.000 0.000 0.903 85 L HN 0.299 nan 8.230 nan 0.000 0.435 86 Q N -0.464 119.363 119.800 0.046 0.000 2.226 86 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 86 Q C 1.991 178.059 176.000 0.113 0.000 0.975 86 Q CA 1.576 57.449 55.803 0.118 0.000 0.866 86 Q CB -0.409 28.402 28.738 0.122 0.000 0.915 86 Q HN 0.369 nan 8.270 nan 0.000 0.440 87 K N 0.905 121.342 120.400 0.061 0.000 2.007 87 K HA -0.118 4.202 4.320 0.000 0.000 0.206 87 K C 1.927 178.553 176.600 0.044 0.000 1.047 87 K CA 1.237 57.557 56.287 0.054 0.000 0.937 87 K CB 0.076 32.598 32.500 0.036 0.000 0.718 87 K HN 0.226 nan 8.250 nan 0.000 0.438 88 E N 0.409 120.624 120.200 0.024 0.000 2.153 88 E HA -0.209 4.141 4.350 0.000 0.000 0.194 88 E C 1.956 178.577 176.600 0.035 0.000 0.988 88 E CA 1.069 57.484 56.400 0.024 0.000 0.811 88 E CB -0.080 29.630 29.700 0.018 0.000 0.746 88 E HN 0.285 nan 8.360 nan 0.000 0.466 89 M N 1.145 120.723 119.600 -0.036 0.000 2.086 89 M HA -0.150 4.330 4.480 0.000 0.000 0.261 89 M C 1.677 177.970 176.300 -0.012 0.000 1.067 89 M CA 1.631 56.827 55.300 -0.174 0.000 1.116 89 M CB 0.071 32.233 32.600 -0.729 0.000 1.348 89 M HN -0.040 nan 8.290 nan 0.000 0.407 90 E N -1.083 119.174 120.200 0.096 0.000 2.204 90 E HA -0.189 4.161 4.350 0.000 0.000 0.194 90 E C 2.094 178.774 176.600 0.133 0.000 0.989 90 E CA 0.704 57.236 56.400 0.219 0.000 0.824 90 E CB -0.264 29.557 29.700 0.202 0.000 0.756 90 E HN 0.465 nan 8.360 nan 0.000 0.477 91 R N 0.782 121.334 120.500 0.087 0.000 2.115 91 R HA -0.061 4.279 4.340 0.000 0.000 0.226 91 R C 1.853 178.160 176.300 0.011 0.000 1.100 91 R CA 0.905 57.031 56.100 0.044 0.000 0.980 91 R CB 0.109 30.425 30.300 0.027 0.000 0.875 91 R HN 0.202 nan 8.270 nan 0.000 0.445 92 L N -0.702 120.524 121.223 0.006 0.000 2.556 92 L HA 0.142 4.482 4.340 0.000 0.000 0.226 92 L C -0.126 176.533 176.870 -0.352 0.000 1.089 92 L CA -0.018 54.705 54.840 -0.194 0.000 0.864 92 L CB 0.343 42.216 42.059 -0.310 0.000 1.067 92 L HN 0.040 nan 8.230 nan 0.000 0.477 93 Y N -0.266 120.031 120.300 -0.006 0.000 2.402 93 Y HA 0.317 4.867 4.550 0.000 0.000 0.332 93 Y C -1.575 174.353 175.900 0.046 0.000 0.960 93 Y CA -2.092 56.018 58.100 0.016 0.000 1.228 93 Y CB 0.676 39.137 38.460 0.002 0.000 1.120 93 Y HN -0.198 nan 8.280 nan 0.000 0.491 94 P HA -0.143 nan 4.420 nan 0.000 0.220 94 P C 1.487 178.836 177.300 0.082 0.000 1.148 94 P CA 1.039 64.187 63.100 0.079 0.000 0.803 94 P CB 0.411 32.139 31.700 0.047 0.000 0.782 95 V N -0.696 119.276 119.914 0.098 0.000 2.720 95 V HA -0.205 3.915 4.120 0.000 0.000 0.256 95 V C 0.723 176.856 176.094 0.065 0.000 1.082 95 V CA 0.967 63.317 62.300 0.083 0.000 1.101 95 V CB -1.432 30.454 31.823 0.105 0.000 0.693 95 V HN 0.357 nan 8.190 nan 0.000 0.479 96 E N 0.000 120.240 120.200 0.066 0.000 2.725 96 E HA 0.000 4.350 4.350 0.000 0.000 0.291 96 E CA 0.000 56.426 56.400 0.044 0.000 0.976 96 E CB 0.000 29.720 29.700 0.033 0.000 0.812 96 E HN 0.000 nan 8.360 nan 0.000 0.440