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 3df1_1_O DATA FIRST_RESID 1 DATA SEQUENCE SLSTEATAKI VSEFGRDAND TGSTEVQVAL LTAQINHLQG HFAEHKKDHH DATA SEQUENCE SRRGLLRMVS QRRKLLDYLK RKDVARYTRL IERLGLRR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.550 174.600 -0.083 0.000 1.055 1 S CA 0.000 58.162 58.200 -0.064 0.000 1.107 1 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 2 L N 2.674 123.856 121.223 -0.068 0.000 2.341 2 L HA 0.755 5.096 4.340 0.001 0.000 0.267 2 L C -0.839 175.991 176.870 -0.067 0.000 1.009 2 L CA -0.175 54.618 54.840 -0.078 0.000 0.819 2 L CB 1.790 43.819 42.059 -0.050 0.000 1.323 2 L HN 0.434 nan 8.230 nan 0.000 0.425 3 S N 1.065 116.720 115.700 -0.075 0.000 2.515 3 S HA 0.077 4.547 4.470 0.001 0.000 0.285 3 S C 1.486 176.067 174.600 -0.030 0.000 1.265 3 S CA 0.249 58.417 58.200 -0.054 0.000 1.079 3 S CB 0.355 63.523 63.200 -0.054 0.000 0.877 3 S HN 0.879 nan 8.310 nan 0.000 0.493 4 T N 1.843 116.382 114.554 -0.024 0.000 2.620 4 T HA -0.329 4.021 4.350 0.001 0.000 0.267 4 T C 1.500 176.196 174.700 -0.007 0.000 1.044 4 T CA 1.804 63.895 62.100 -0.014 0.000 1.161 4 T CB -0.578 68.282 68.868 -0.012 0.000 0.862 4 T HN 0.622 nan 8.240 nan 0.000 0.438 5 E N 2.084 122.279 120.200 -0.007 0.000 2.000 5 E HA -0.061 4.290 4.350 0.001 0.000 0.199 5 E C 2.557 179.160 176.600 0.005 0.000 1.011 5 E CA 1.589 57.988 56.400 -0.001 0.000 0.836 5 E CB -1.037 28.661 29.700 -0.002 0.000 0.778 5 E HN 0.578 nan 8.360 nan 0.000 0.462 6 A N -0.262 122.559 122.820 0.002 0.000 1.997 6 A HA -0.271 4.050 4.320 0.001 0.000 0.221 6 A C 2.392 179.989 177.584 0.023 0.000 1.172 6 A CA 2.423 54.467 52.037 0.013 0.000 0.645 6 A CB -1.265 17.735 19.000 0.001 0.000 0.813 6 A HN 0.447 nan 8.150 nan 0.000 0.454 7 T N 0.148 114.708 114.554 0.010 0.000 2.564 7 T HA 0.002 4.352 4.350 0.001 0.000 0.259 7 T C 2.329 177.048 174.700 0.031 0.000 1.087 7 T CA 1.921 64.030 62.100 0.016 0.000 1.184 7 T CB -0.722 68.147 68.868 0.002 0.000 0.864 7 T HN 0.653 nan 8.240 nan 0.000 0.403 8 A N 1.814 124.647 122.820 0.023 0.000 1.892 8 A HA -0.211 4.110 4.320 0.001 0.000 0.218 8 A C 2.142 179.748 177.584 0.037 0.000 1.188 8 A CA 2.518 54.571 52.037 0.027 0.000 0.631 8 A CB -0.717 18.292 19.000 0.016 0.000 0.822 8 A HN 0.459 nan 8.150 nan 0.000 0.447 9 K N -0.011 120.409 120.400 0.032 0.000 2.015 9 K HA -0.183 4.138 4.320 0.001 0.000 0.216 9 K C 1.592 178.227 176.600 0.060 0.000 1.052 9 K CA 2.127 58.434 56.287 0.032 0.000 0.937 9 K CB -0.789 31.727 32.500 0.026 0.000 0.719 9 K HN 0.322 nan 8.250 nan 0.000 0.446 10 I N 0.382 121.012 120.570 0.099 0.000 2.530 10 I HA -0.193 3.977 4.170 0.001 0.000 0.257 10 I C 1.627 177.913 176.117 0.281 0.000 1.179 10 I CA 0.885 62.309 61.300 0.206 0.000 1.440 10 I CB 0.022 38.137 38.000 0.192 0.000 1.087 10 I HN 0.115 nan 8.210 nan 0.000 0.440 11 V N 0.376 120.387 119.914 0.162 0.000 2.244 11 V HA -0.268 3.852 4.120 0.001 0.000 0.244 11 V C 2.607 178.780 176.094 0.132 0.000 1.042 11 V CA 1.969 64.362 62.300 0.154 0.000 1.006 11 V CB -1.300 30.573 31.823 0.083 0.000 0.641 11 V HN 0.647 nan 8.190 nan 0.000 0.446 12 S N 0.212 115.949 115.700 0.062 0.000 2.402 12 S HA -0.308 4.163 4.470 0.001 0.000 0.233 12 S C 1.735 176.313 174.600 -0.038 0.000 1.030 12 S CA 1.922 60.131 58.200 0.016 0.000 1.003 12 S CB -0.672 62.527 63.200 -0.002 0.000 0.813 12 S HN 0.728 nan 8.310 nan 0.000 0.477 13 E N 0.026 120.169 120.200 -0.094 0.000 2.268 13 E HA -0.017 4.334 4.350 0.001 0.000 0.195 13 E C 0.797 177.014 176.600 -0.639 0.000 0.995 13 E CA 1.120 57.285 56.400 -0.391 0.000 0.836 13 E CB -0.117 29.251 29.700 -0.553 0.000 0.763 13 E HN 0.777 nan 8.360 nan 0.000 0.491 14 F N -0.852 119.105 119.950 0.012 0.000 2.834 14 F HA 0.245 4.772 4.527 0.000 0.000 0.332 14 F C 1.369 177.180 175.800 0.018 0.000 1.056 14 F CA -0.345 57.664 58.000 0.016 0.000 1.178 14 F CB 0.037 39.048 39.000 0.019 0.000 1.037 14 F HN -0.177 nan 8.300 nan 0.000 0.580 15 G N 1.538 110.443 108.800 0.175 0.000 2.464 15 G HA2 -0.002 3.958 3.960 0.001 0.000 0.231 15 G HA3 -0.002 3.958 3.960 0.001 0.000 0.231 15 G C 0.894 175.839 174.900 0.076 0.000 1.267 15 G CA -0.423 44.743 45.100 0.110 0.000 0.863 15 G HN 0.102 nan 8.290 nan 0.000 0.559 16 R N 1.383 121.924 120.500 0.068 0.000 2.355 16 R HA -0.031 4.309 4.340 0.001 0.000 0.219 16 R C 0.486 176.807 176.300 0.034 0.000 1.107 16 R CA 1.625 57.756 56.100 0.052 0.000 1.021 16 R CB -0.313 30.016 30.300 0.049 0.000 0.852 16 R HN 0.848 nan 8.270 nan 0.000 0.475 17 D N -2.197 118.222 120.400 0.031 0.000 2.192 17 D HA 0.216 4.856 4.640 0.001 0.000 0.054 17 D C -0.917 175.393 176.300 0.017 0.000 1.440 17 D CA -0.036 53.975 54.000 0.019 0.000 1.003 17 D CB -0.127 40.683 40.800 0.018 0.000 2.941 17 D HN 0.043 nan 8.370 nan 0.000 0.201 18 A N -0.706 122.125 122.820 0.018 0.000 2.488 18 A HA 0.683 5.004 4.320 0.001 0.000 0.295 18 A C -0.678 176.916 177.584 0.018 0.000 1.045 18 A CA 0.131 52.178 52.037 0.016 0.000 0.703 18 A CB 1.108 20.114 19.000 0.009 0.000 1.271 18 A HN 0.763 nan 8.150 nan 0.000 0.400 19 N N 1.194 119.907 118.700 0.021 0.000 2.783 19 N HA -0.145 4.595 4.740 0.001 0.000 0.247 19 N C -0.444 175.078 175.510 0.021 0.000 1.089 19 N CA 1.454 54.516 53.050 0.019 0.000 0.690 19 N CB -0.562 37.933 38.487 0.013 0.000 0.991 19 N HN 0.817 nan 8.380 nan 0.000 0.552 20 D N -1.775 118.643 120.400 0.029 0.000 2.886 20 D HA 0.152 4.793 4.640 0.001 0.000 0.355 20 D C 1.209 177.530 176.300 0.036 0.000 1.274 20 D CA 0.226 54.245 54.000 0.031 0.000 0.836 20 D CB -0.278 40.542 40.800 0.034 0.000 1.109 20 D HN 0.302 nan 8.370 nan 0.000 0.488 21 T N -2.302 112.270 114.554 0.031 0.000 2.699 21 T HA -0.178 4.172 4.350 0.001 0.000 0.268 21 T C 2.187 176.902 174.700 0.024 0.000 1.036 21 T CA 1.551 63.669 62.100 0.030 0.000 1.147 21 T CB -0.868 68.013 68.868 0.020 0.000 0.862 21 T HN 0.282 nan 8.240 nan 0.000 0.446 22 G N 1.294 110.104 108.800 0.017 0.000 2.499 22 G HA2 -0.114 3.847 3.960 0.001 0.000 0.221 22 G HA3 -0.114 3.847 3.960 0.001 0.000 0.221 22 G C 0.821 175.731 174.900 0.017 0.000 1.109 22 G CA 0.700 45.806 45.100 0.009 0.000 0.749 22 G HN 0.722 nan 8.290 nan 0.000 0.568 23 S N 0.323 116.043 115.700 0.033 0.000 2.571 23 S HA 0.086 4.556 4.470 0.001 0.000 0.298 23 S C 2.139 176.768 174.600 0.049 0.000 1.280 23 S CA 0.860 59.090 58.200 0.050 0.000 1.052 23 S CB 0.477 63.717 63.200 0.066 0.000 0.799 23 S HN 0.565 nan 8.310 nan 0.000 0.501 24 T N 3.637 118.233 114.554 0.070 0.000 2.545 24 T HA -0.204 4.147 4.350 0.001 0.000 0.261 24 T C 1.347 176.085 174.700 0.063 0.000 1.097 24 T CA 1.765 63.914 62.100 0.083 0.000 1.189 24 T CB -1.134 67.830 68.868 0.161 0.000 0.863 24 T HN 0.782 nan 8.240 nan 0.000 0.405 25 E N 1.337 121.583 120.200 0.077 0.000 2.108 25 E HA -0.141 4.209 4.350 0.001 0.000 0.203 25 E C 2.339 178.918 176.600 -0.035 0.000 1.022 25 E CA 1.347 57.773 56.400 0.044 0.000 0.823 25 E CB -1.241 28.524 29.700 0.109 0.000 0.744 25 E HN 0.371 nan 8.360 nan 0.000 0.456 26 V N 1.228 121.159 119.914 0.028 0.000 2.250 26 V HA -0.385 3.736 4.120 0.001 0.000 0.250 26 V C 2.405 178.464 176.094 -0.059 0.000 1.060 26 V CA 2.344 64.650 62.300 0.010 0.000 1.030 26 V CB -0.723 31.142 31.823 0.069 0.000 0.643 26 V HN 0.333 nan 8.190 nan 0.000 0.445 27 Q N -0.641 119.143 119.800 -0.027 0.000 2.062 27 Q HA -0.241 4.100 4.340 0.001 0.000 0.209 27 Q C 2.302 178.265 176.000 -0.061 0.000 0.996 27 Q CA 2.454 58.237 55.803 -0.032 0.000 0.859 27 Q CB -0.608 28.120 28.738 -0.016 0.000 0.920 27 Q HN 0.593 nan 8.270 nan 0.000 0.415 28 V N 1.216 121.086 119.914 -0.073 0.000 2.217 28 V HA -0.375 3.746 4.120 0.001 0.000 0.248 28 V C 2.390 178.390 176.094 -0.157 0.000 1.050 28 V CA 2.185 64.431 62.300 -0.090 0.000 1.007 28 V CB -1.385 30.387 31.823 -0.085 0.000 0.639 28 V HN 0.507 nan 8.190 nan 0.000 0.452 29 A N -0.202 122.425 122.820 -0.321 0.000 1.870 29 A HA -0.320 4.001 4.320 0.001 0.000 0.219 29 A C 2.301 179.766 177.584 -0.198 0.000 1.224 29 A CA 2.692 54.472 52.037 -0.428 0.000 0.650 29 A CB -0.959 17.386 19.000 -1.092 0.000 0.836 29 A HN 0.578 nan 8.150 nan 0.000 0.454 30 L N -1.103 120.033 121.223 -0.144 0.000 2.089 30 L HA -0.209 4.131 4.340 0.001 0.000 0.213 30 L C 2.294 179.143 176.870 -0.035 0.000 1.079 30 L CA 1.527 56.337 54.840 -0.050 0.000 0.758 30 L CB -0.160 41.884 42.059 -0.024 0.000 0.891 30 L HN 0.362 nan 8.230 nan 0.000 0.433 31 L N -0.702 120.496 121.223 -0.042 0.000 2.044 31 L HA -0.144 4.196 4.340 0.001 0.000 0.205 31 L C 2.575 179.443 176.870 -0.004 0.000 1.075 31 L CA 2.069 56.900 54.840 -0.016 0.000 0.747 31 L CB -1.658 40.393 42.059 -0.014 0.000 0.903 31 L HN 0.305 nan 8.230 nan 0.000 0.435 32 T N 0.532 115.071 114.554 -0.024 0.000 2.822 32 T HA -0.203 4.147 4.350 0.001 0.000 0.270 32 T C 1.919 176.634 174.700 0.025 0.000 1.064 32 T CA 1.202 63.299 62.100 -0.004 0.000 1.131 32 T CB -0.183 68.664 68.868 -0.034 0.000 0.858 32 T HN 0.437 nan 8.240 nan 0.000 0.483 33 A N 1.905 124.735 122.820 0.017 0.000 1.836 33 A HA -0.237 4.084 4.320 0.001 0.000 0.215 33 A C 2.236 179.864 177.584 0.074 0.000 1.214 33 A CA 1.963 54.026 52.037 0.043 0.000 0.636 33 A CB -1.036 17.975 19.000 0.019 0.000 0.847 33 A HN 0.486 nan 8.150 nan 0.000 0.451 34 Q N -0.284 119.543 119.800 0.046 0.000 2.248 34 Q HA -0.146 4.195 4.340 0.001 0.000 0.208 34 Q C 1.855 177.931 176.000 0.126 0.000 0.984 34 Q CA 1.527 57.368 55.803 0.064 0.000 0.875 34 Q CB -0.420 28.335 28.738 0.028 0.000 0.910 34 Q HN 0.670 nan 8.270 nan 0.000 0.433 35 I N 0.662 121.296 120.570 0.107 0.000 2.133 35 I HA -0.234 3.936 4.170 0.001 0.000 0.238 35 I C 1.534 177.733 176.117 0.137 0.000 1.074 35 I CA 1.518 62.891 61.300 0.122 0.000 1.342 35 I CB -1.075 36.972 38.000 0.079 0.000 1.053 35 I HN 0.354 nan 8.210 nan 0.000 0.404 36 N N -0.692 118.075 118.700 0.112 0.000 2.453 36 N HA -0.201 4.540 4.740 0.001 0.000 0.183 36 N C 1.903 177.484 175.510 0.118 0.000 1.041 36 N CA 0.332 53.442 53.050 0.101 0.000 0.900 36 N CB 0.057 38.592 38.487 0.078 0.000 0.961 36 N HN 0.420 nan 8.380 nan 0.000 0.443 37 H N 0.623 119.728 119.070 0.059 0.000 2.370 37 H HA 0.085 4.641 4.556 0.001 0.000 0.304 37 H C 1.889 177.254 175.328 0.063 0.000 1.055 37 H CA 0.559 56.636 56.048 0.049 0.000 1.373 37 H CB 0.174 29.952 29.762 0.026 0.000 1.423 37 H HN 0.057 nan 8.280 nan 0.000 0.533 38 L N 1.852 123.215 121.223 0.235 0.000 2.129 38 L HA -0.221 4.119 4.340 0.001 0.000 0.212 38 L C 2.626 179.611 176.870 0.192 0.000 1.087 38 L CA 1.242 56.184 54.840 0.169 0.000 0.757 38 L CB -0.803 41.397 42.059 0.235 0.000 0.896 38 L HN 0.320 nan 8.230 nan 0.000 0.434 39 Q N -0.723 119.200 119.800 0.205 0.000 2.118 39 Q HA -0.252 4.089 4.340 0.001 0.000 0.211 39 Q C 2.189 178.256 176.000 0.111 0.000 0.998 39 Q CA 1.940 57.853 55.803 0.183 0.000 0.872 39 Q CB -0.926 27.868 28.738 0.094 0.000 0.925 39 Q HN 0.636 nan 8.270 nan 0.000 0.414 40 G N 0.113 108.915 108.800 0.003 0.000 2.433 40 G HA2 -0.330 3.630 3.960 0.001 0.000 0.216 40 G HA3 -0.330 3.630 3.960 0.001 0.000 0.216 40 G C 1.228 176.140 174.900 0.021 0.000 1.186 40 G CA 1.276 46.356 45.100 -0.034 0.000 0.779 40 G HN 0.526 nan 8.290 nan 0.000 0.543 41 H N -0.030 118.999 119.070 -0.069 0.000 2.390 41 H HA -0.043 4.513 4.556 0.001 0.000 0.298 41 H C 2.115 177.457 175.328 0.024 0.000 1.106 41 H CA 1.782 57.796 56.048 -0.056 0.000 1.297 41 H CB -0.439 29.171 29.762 -0.254 0.000 1.375 41 H HN 0.413 nan 8.280 nan 0.000 0.509 42 F N -0.232 119.667 119.950 -0.086 0.000 2.293 42 F HA 0.070 4.598 4.527 0.001 0.000 0.297 42 F C 2.783 178.535 175.800 -0.081 0.000 1.089 42 F CA 0.326 58.246 58.000 -0.134 0.000 1.377 42 F CB -0.244 38.746 39.000 -0.017 0.000 1.051 42 F HN 0.349 nan 8.300 nan 0.000 0.511 43 A N -0.349 122.545 122.820 0.124 0.000 1.940 43 A HA -0.193 4.128 4.320 0.001 0.000 0.219 43 A C 1.138 178.709 177.584 -0.022 0.000 1.176 43 A CA 1.151 53.214 52.037 0.043 0.000 0.631 43 A CB -0.592 18.418 19.000 0.017 0.000 0.814 43 A HN 0.397 nan 8.150 nan 0.000 0.446 44 E N -2.770 117.382 120.200 -0.080 0.000 2.250 44 E HA 0.420 4.771 4.350 0.001 0.000 0.265 44 E C 0.485 176.936 176.600 -0.249 0.000 1.033 44 E CA -0.148 56.091 56.400 -0.268 0.000 0.888 44 E CB 0.442 29.865 29.700 -0.462 0.000 1.151 44 E HN 0.536 nan 8.360 nan 0.000 0.412 45 H N 1.437 120.458 119.070 -0.082 0.000 4.955 45 H HA -0.337 4.219 4.556 0.001 0.000 0.059 45 H C 1.061 176.344 175.328 -0.075 0.000 0.580 45 H CA 1.888 57.883 56.048 -0.088 0.000 0.969 45 H CB -0.987 28.686 29.762 -0.148 0.000 0.469 45 H HN 0.755 nan 8.280 nan 0.000 0.792 46 K N -1.888 118.560 120.400 0.080 0.000 6.035 46 K HA -0.322 3.999 4.320 0.001 0.000 0.451 46 K C 0.588 177.158 176.600 -0.050 0.000 0.399 46 K CA 2.156 58.468 56.287 0.041 0.000 1.899 46 K CB -0.989 31.517 32.500 0.011 0.000 0.814 46 K HN 0.446 nan 8.250 nan 0.000 0.694 47 K N 1.374 121.702 120.400 -0.121 0.000 2.591 47 K HA -0.029 4.292 4.320 0.001 0.000 0.197 47 K C 0.190 176.534 176.600 -0.428 0.000 1.026 47 K CA 0.368 56.412 56.287 -0.405 0.000 1.127 47 K CB 0.053 32.424 32.500 -0.215 0.000 0.871 47 K HN 0.190 nan 8.250 nan 0.000 0.507 48 D N 1.144 121.464 120.400 -0.134 0.000 2.934 48 D HA -0.032 4.609 4.640 0.001 0.000 0.237 48 D C 0.991 177.395 176.300 0.174 0.000 1.158 48 D CA 0.015 54.045 54.000 0.050 0.000 0.971 48 D CB -0.022 40.859 40.800 0.135 0.000 1.123 48 D HN 0.187 nan 8.370 nan 0.000 0.467 49 H N 0.523 119.723 119.070 0.216 0.000 2.265 49 H HA -0.178 4.378 4.556 0.001 0.000 0.293 49 H C 1.365 176.793 175.328 0.166 0.000 1.089 49 H CA 1.569 57.705 56.048 0.146 0.000 1.244 49 H CB -0.444 29.380 29.762 0.102 0.000 1.355 49 H HN 0.515 nan 8.280 nan 0.000 0.485 50 H N 0.134 119.329 119.070 0.208 0.000 2.394 50 H HA -0.091 4.466 4.556 0.001 0.000 0.297 50 H C 2.472 177.899 175.328 0.165 0.000 1.113 50 H CA 1.602 57.737 56.048 0.145 0.000 1.277 50 H CB -0.242 29.584 29.762 0.106 0.000 1.370 50 H HN 0.175 nan 8.280 nan 0.000 0.506 51 S N -0.381 115.542 115.700 0.371 0.000 2.428 51 S HA -0.094 4.376 4.470 0.001 0.000 0.230 51 S C 2.117 177.030 174.600 0.523 0.000 1.014 51 S CA 0.835 59.281 58.200 0.411 0.000 0.957 51 S CB 0.008 63.483 63.200 0.459 0.000 0.784 51 S HN 0.268 nan 8.310 nan 0.000 0.499 52 R N 2.118 122.820 120.500 0.337 0.000 2.091 52 R HA 0.024 4.364 4.340 0.001 0.000 0.238 52 R C 2.305 178.621 176.300 0.028 0.000 1.136 52 R CA 1.286 57.345 56.100 -0.068 0.000 0.959 52 R CB -0.352 29.858 30.300 -0.150 0.000 0.856 52 R HN 0.123 nan 8.270 nan 0.000 0.437 53 R N -0.446 120.095 120.500 0.069 0.000 2.136 53 R HA -0.148 4.193 4.340 0.001 0.000 0.242 53 R C 2.162 178.501 176.300 0.066 0.000 1.131 53 R CA 1.986 58.111 56.100 0.042 0.000 0.937 53 R CB -1.288 29.034 30.300 0.036 0.000 0.863 53 R HN 0.527 nan 8.270 nan 0.000 0.435 54 G N 1.146 110.017 108.800 0.117 0.000 2.476 54 G HA2 -0.280 3.681 3.960 0.001 0.000 0.218 54 G HA3 -0.280 3.681 3.960 0.001 0.000 0.218 54 G C 1.506 176.478 174.900 0.121 0.000 1.164 54 G CA 0.838 46.006 45.100 0.114 0.000 0.768 54 G HN 0.287 nan 8.290 nan 0.000 0.560 55 L N -0.044 121.287 121.223 0.180 0.000 1.955 55 L HA -0.003 4.337 4.340 0.001 0.000 0.213 55 L C 2.688 179.594 176.870 0.060 0.000 1.072 55 L CA 1.521 56.459 54.840 0.164 0.000 0.755 55 L CB -0.659 41.511 42.059 0.184 0.000 0.888 55 L HN 0.132 nan 8.230 nan 0.000 0.432 56 L N 0.020 121.246 121.223 0.005 0.000 2.051 56 L HA -0.241 4.100 4.340 0.001 0.000 0.214 56 L C 2.763 179.636 176.870 0.007 0.000 1.076 56 L CA 1.788 56.621 54.840 -0.012 0.000 0.758 56 L CB -1.286 40.752 42.059 -0.034 0.000 0.890 56 L HN 0.408 nan 8.230 nan 0.000 0.433 57 R N 0.566 121.077 120.500 0.018 0.000 2.075 57 R HA -0.186 4.155 4.340 0.001 0.000 0.230 57 R C 2.277 178.589 176.300 0.020 0.000 1.140 57 R CA 2.302 58.412 56.100 0.016 0.000 0.928 57 R CB -0.531 29.782 30.300 0.021 0.000 0.834 57 R HN 0.528 nan 8.270 nan 0.000 0.429 58 M N -0.339 119.281 119.600 0.033 0.000 2.279 58 M HA -0.080 4.400 4.480 0.001 0.000 0.264 58 M C 2.019 178.336 176.300 0.028 0.000 1.062 58 M CA 1.606 56.925 55.300 0.031 0.000 1.099 58 M CB -0.544 32.082 32.600 0.044 0.000 1.394 58 M HN -0.094 nan 8.290 nan 0.000 0.426 59 V N 1.949 121.882 119.914 0.031 0.000 2.261 59 V HA -0.252 3.868 4.120 0.001 0.000 0.246 59 V C 3.027 179.132 176.094 0.018 0.000 1.047 59 V CA 2.456 64.772 62.300 0.026 0.000 1.015 59 V CB -0.838 30.997 31.823 0.020 0.000 0.642 59 V HN 0.792 nan 8.190 nan 0.000 0.446 60 S N -0.636 115.072 115.700 0.012 0.000 2.383 60 S HA -0.346 4.124 4.470 0.001 0.000 0.229 60 S C 1.958 176.564 174.600 0.011 0.000 1.030 60 S CA 1.944 60.150 58.200 0.009 0.000 1.002 60 S CB -0.574 62.627 63.200 0.003 0.000 0.829 60 S HN 0.647 nan 8.310 nan 0.000 0.467 61 Q N 1.066 120.871 119.800 0.010 0.000 2.135 61 Q HA -0.118 4.223 4.340 0.001 0.000 0.204 61 Q C 2.437 178.444 176.000 0.012 0.000 0.981 61 Q CA 1.449 57.255 55.803 0.006 0.000 0.856 61 Q CB -0.136 28.604 28.738 0.003 0.000 0.902 61 Q HN 0.704 nan 8.270 nan 0.000 0.425 62 R N 0.086 120.596 120.500 0.017 0.000 2.083 62 R HA -0.232 4.109 4.340 0.001 0.000 0.237 62 R C 2.255 178.578 176.300 0.038 0.000 1.137 62 R CA 1.818 57.932 56.100 0.024 0.000 0.951 62 R CB -0.125 30.188 30.300 0.023 0.000 0.851 62 R HN 0.021 nan 8.270 nan 0.000 0.434 63 R N 1.122 121.643 120.500 0.035 0.000 2.103 63 R HA -0.136 4.204 4.340 0.001 0.000 0.234 63 R C 1.854 178.176 176.300 0.037 0.000 1.132 63 R CA 2.353 58.477 56.100 0.040 0.000 0.925 63 R CB -0.300 30.016 30.300 0.027 0.000 0.842 63 R HN 0.210 nan 8.270 nan 0.000 0.430 64 K N 0.063 120.479 120.400 0.025 0.000 2.286 64 K HA -0.138 4.183 4.320 0.001 0.000 0.203 64 K C 1.768 178.394 176.600 0.042 0.000 1.045 64 K CA 0.920 57.222 56.287 0.024 0.000 0.935 64 K CB -0.123 32.382 32.500 0.008 0.000 0.737 64 K HN 0.188 nan 8.250 nan 0.000 0.460 65 L N 0.346 121.597 121.223 0.047 0.000 2.145 65 L HA 0.005 4.346 4.340 0.001 0.000 0.201 65 L C 2.036 178.982 176.870 0.127 0.000 1.075 65 L CA 1.230 56.112 54.840 0.070 0.000 0.773 65 L CB -0.589 41.494 42.059 0.040 0.000 0.936 65 L HN 0.211 nan 8.230 nan 0.000 0.451 66 L N -0.452 120.835 121.223 0.107 0.000 2.046 66 L HA -0.244 4.097 4.340 0.001 0.000 0.208 66 L C 2.270 179.134 176.870 -0.010 0.000 1.077 66 L CA 1.170 56.097 54.840 0.144 0.000 0.747 66 L CB -0.547 41.645 42.059 0.221 0.000 0.896 66 L HN 0.271 nan 8.230 nan 0.000 0.432 67 D N -0.688 119.694 120.400 -0.030 0.000 2.133 67 D HA -0.271 4.369 4.640 0.001 0.000 0.195 67 D C 1.857 178.096 176.300 -0.102 0.000 0.997 67 D CA 1.549 55.479 54.000 -0.117 0.000 0.840 67 D CB -0.222 40.554 40.800 -0.040 0.000 0.947 67 D HN 0.334 nan 8.370 nan 0.000 0.452 68 Y N 1.530 121.773 120.300 -0.095 0.000 2.070 68 Y HA -0.223 4.328 4.550 0.001 0.000 0.280 68 Y C 2.211 178.065 175.900 -0.077 0.000 1.148 68 Y CA 1.183 59.241 58.100 -0.069 0.000 1.125 68 Y CB -0.577 37.863 38.460 -0.034 0.000 0.975 68 Y HN -0.096 nan 8.280 nan 0.000 0.492 69 L N 1.548 122.721 121.223 -0.084 0.000 2.021 69 L HA -0.289 4.052 4.340 0.001 0.000 0.215 69 L C 2.352 179.084 176.870 -0.230 0.000 1.074 69 L CA 2.510 57.276 54.840 -0.123 0.000 0.760 69 L CB -1.336 40.798 42.059 0.126 0.000 0.889 69 L HN 0.441 nan 8.230 nan 0.000 0.433 70 K N -0.670 119.486 120.400 -0.407 0.000 2.280 70 K HA -0.168 4.153 4.320 0.001 0.000 0.202 70 K C 2.043 178.449 176.600 -0.324 0.000 1.047 70 K CA 1.013 56.965 56.287 -0.559 0.000 0.942 70 K CB 0.099 31.890 32.500 -1.182 0.000 0.739 70 K HN 0.349 nan 8.250 nan 0.000 0.457 71 R N -0.482 119.825 120.500 -0.321 0.000 2.140 71 R HA 0.080 4.420 4.340 0.001 0.000 0.213 71 R C 1.262 177.400 176.300 -0.271 0.000 1.059 71 R CA 0.524 56.471 56.100 -0.255 0.000 1.000 71 R CB 0.267 30.439 30.300 -0.214 0.000 0.910 71 R HN -0.101 nan 8.270 nan 0.000 0.455 72 K N 0.496 120.646 120.400 -0.418 0.000 2.440 72 K HA 0.114 4.435 4.320 0.001 0.000 0.206 72 K C -0.666 175.805 176.600 -0.214 0.000 1.025 72 K CA 0.229 56.306 56.287 -0.350 0.000 1.135 72 K CB 0.723 32.886 32.500 -0.562 0.000 0.856 72 K HN 0.063 nan 8.250 nan 0.000 0.502 73 D N 0.149 120.453 120.400 -0.160 0.000 3.017 73 D HA -0.059 4.581 4.640 0.001 0.000 0.153 73 D C 0.615 176.910 176.300 -0.008 0.000 1.112 73 D CA 0.039 54.001 54.000 -0.064 0.000 1.630 73 D CB 0.093 40.868 40.800 -0.041 0.000 1.144 73 D HN -0.262 nan 8.370 nan 0.000 0.770 74 V N 1.815 121.731 119.914 0.003 0.000 2.568 74 V HA -0.217 3.903 4.120 0.001 0.000 0.253 74 V C 2.628 178.797 176.094 0.125 0.000 1.072 74 V CA 2.306 64.653 62.300 0.079 0.000 1.084 74 V CB -0.781 31.074 31.823 0.052 0.000 0.676 74 V HN 0.589 nan 8.190 nan 0.000 0.469 75 A N 0.499 123.361 122.820 0.069 0.000 1.827 75 A HA -0.235 4.085 4.320 0.001 0.000 0.215 75 A C 2.367 179.992 177.584 0.070 0.000 1.212 75 A CA 2.027 54.098 52.037 0.057 0.000 0.624 75 A CB -0.729 18.293 19.000 0.036 0.000 0.853 75 A HN 0.402 nan 8.150 nan 0.000 0.450 76 R N -2.065 118.478 120.500 0.072 0.000 2.140 76 R HA -0.254 4.087 4.340 0.001 0.000 0.250 76 R C 2.135 178.494 176.300 0.099 0.000 1.150 76 R CA 2.188 58.336 56.100 0.080 0.000 0.966 76 R CB -0.723 29.628 30.300 0.085 0.000 0.869 76 R HN 0.726 nan 8.270 nan 0.000 0.445 77 Y N 1.599 121.902 120.300 0.005 0.000 2.014 77 Y HA -0.318 4.232 4.550 0.000 0.000 0.270 77 Y C 2.582 178.488 175.900 0.011 0.000 1.145 77 Y CA 2.312 60.415 58.100 0.004 0.000 1.106 77 Y CB -1.082 37.371 38.460 -0.012 0.000 0.968 77 Y HN 0.196 nan 8.280 nan 0.000 0.484 78 T N -0.794 113.628 114.554 -0.221 0.000 2.869 78 T HA -0.215 4.136 4.350 0.001 0.000 0.270 78 T C 1.810 176.397 174.700 -0.189 0.000 1.082 78 T CA 1.686 63.609 62.100 -0.294 0.000 1.123 78 T CB -0.422 68.404 68.868 -0.070 0.000 0.856 78 T HN 0.446 nan 8.240 nan 0.000 0.499 79 R N 0.423 120.866 120.500 -0.095 0.000 2.052 79 R HA 0.295 4.636 4.340 0.001 0.000 0.224 79 R C 2.644 178.923 176.300 -0.035 0.000 1.165 79 R CA 1.047 57.125 56.100 -0.038 0.000 0.939 79 R CB -0.914 29.394 30.300 0.013 0.000 0.834 79 R HN 0.301 nan 8.270 nan 0.000 0.435 80 L N 1.689 122.905 121.223 -0.011 0.000 2.054 80 L HA -0.296 4.044 4.340 0.001 0.000 0.220 80 L C 2.264 179.109 176.870 -0.043 0.000 1.081 80 L CA 1.721 56.566 54.840 0.009 0.000 0.780 80 L CB -0.394 41.666 42.059 0.002 0.000 0.893 80 L HN 0.236 nan 8.230 nan 0.000 0.438 81 I N -0.233 120.255 120.570 -0.137 0.000 2.113 81 I HA -0.379 3.792 4.170 0.001 0.000 0.242 81 I C 2.548 178.622 176.117 -0.073 0.000 1.064 81 I CA 1.795 63.008 61.300 -0.145 0.000 1.320 81 I CB -0.617 37.220 38.000 -0.273 0.000 1.028 81 I HN 0.446 nan 8.210 nan 0.000 0.406 82 E N 1.858 122.020 120.200 -0.063 0.000 2.021 82 E HA -0.252 4.099 4.350 0.001 0.000 0.200 82 E C 2.223 178.831 176.600 0.014 0.000 1.015 82 E CA 1.797 58.182 56.400 -0.024 0.000 0.824 82 E CB -0.304 29.383 29.700 -0.021 0.000 0.762 82 E HN 0.288 nan 8.360 nan 0.000 0.454 83 R N -0.826 119.703 120.500 0.049 0.000 2.249 83 R HA -0.086 4.254 4.340 0.001 0.000 0.230 83 R C 1.396 177.763 176.300 0.111 0.000 1.121 83 R CA 1.069 57.232 56.100 0.104 0.000 0.997 83 R CB -0.181 30.239 30.300 0.201 0.000 0.867 83 R HN 0.219 nan 8.270 nan 0.000 0.465 84 L N -1.106 120.151 121.223 0.058 0.000 2.693 84 L HA 0.284 4.624 4.340 0.001 0.000 0.235 84 L C 0.917 177.796 176.870 0.015 0.000 1.127 84 L CA 0.376 55.234 54.840 0.030 0.000 0.914 84 L CB 0.527 42.571 42.059 -0.026 0.000 1.193 84 L HN 0.213 nan 8.230 nan 0.000 0.502 85 G N 0.814 109.620 108.800 0.011 0.000 2.366 85 G HA2 -0.275 3.685 3.960 0.001 0.000 0.299 85 G HA3 -0.275 3.685 3.960 0.001 0.000 0.299 85 G C 0.232 175.130 174.900 -0.002 0.000 1.020 85 G CA 0.568 45.670 45.100 0.004 0.000 1.026 85 G HN 0.289 nan 8.290 nan 0.000 0.512 86 L N -2.046 119.167 121.223 -0.015 0.000 2.635 86 L HA 0.788 5.128 4.340 0.001 0.000 0.250 86 L C 1.400 178.261 176.870 -0.015 0.000 1.117 86 L CA -1.124 53.708 54.840 -0.013 0.000 0.834 86 L CB 0.563 42.611 42.059 -0.019 0.000 1.544 86 L HN 0.307 nan 8.230 nan 0.000 0.511 87 R N 1.463 121.963 120.500 -0.000 0.000 3.076 87 R HA -0.151 4.189 4.340 0.001 0.000 0.261 87 R C -0.675 175.630 176.300 0.007 0.000 0.930 87 R CA 0.261 56.366 56.100 0.008 0.000 0.649 87 R CB -1.110 29.185 30.300 -0.008 0.000 1.350 87 R HN 0.643 nan 8.270 nan 0.000 0.453 88 R N 0.000 120.507 120.500 0.011 0.000 2.786 88 R HA 0.000 4.340 4.340 0.001 0.000 0.208 88 R CA 0.000 56.106 56.100 0.010 0.000 0.921 88 R CB 0.000 30.306 30.300 0.011 0.000 0.687 88 R HN 0.000 nan 8.270 nan 0.000 0.535