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 3df3_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 -0.084 0.000 1.055 1 S CA 0.000 58.161 58.200 -0.065 0.000 1.107 1 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 2 L N 2.635 123.817 121.223 -0.069 0.000 2.341 2 L HA 0.754 5.094 4.340 0.000 0.000 0.267 2 L C -0.854 175.976 176.870 -0.067 0.000 1.009 2 L CA -0.176 54.616 54.840 -0.079 0.000 0.819 2 L CB 1.812 43.840 42.059 -0.052 0.000 1.323 2 L HN 0.423 nan 8.230 nan 0.000 0.425 3 S N 1.057 116.711 115.700 -0.076 0.000 2.515 3 S HA 0.075 4.545 4.470 0.000 0.000 0.285 3 S C 1.483 176.064 174.600 -0.031 0.000 1.265 3 S CA 0.260 58.428 58.200 -0.054 0.000 1.079 3 S CB 0.365 63.532 63.200 -0.054 0.000 0.877 3 S HN 0.879 nan 8.310 nan 0.000 0.493 4 T N 1.845 116.383 114.554 -0.025 0.000 2.620 4 T HA -0.328 4.022 4.350 0.000 0.000 0.267 4 T C 1.502 176.198 174.700 -0.007 0.000 1.044 4 T CA 1.803 63.894 62.100 -0.014 0.000 1.161 4 T CB -0.568 68.293 68.868 -0.013 0.000 0.862 4 T HN 0.623 nan 8.240 nan 0.000 0.438 5 E N 2.094 122.289 120.200 -0.008 0.000 2.000 5 E HA -0.058 4.292 4.350 0.000 0.000 0.199 5 E C 2.557 179.160 176.600 0.005 0.000 1.011 5 E CA 1.584 57.983 56.400 -0.001 0.000 0.836 5 E CB -1.039 28.660 29.700 -0.002 0.000 0.778 5 E HN 0.575 nan 8.360 nan 0.000 0.462 6 A N -0.248 122.573 122.820 0.002 0.000 1.997 6 A HA -0.272 4.048 4.320 0.000 0.000 0.221 6 A C 2.397 179.994 177.584 0.022 0.000 1.172 6 A CA 2.426 54.470 52.037 0.012 0.000 0.645 6 A CB -1.279 17.721 19.000 -0.000 0.000 0.813 6 A HN 0.447 nan 8.150 nan 0.000 0.454 7 T N 0.140 114.700 114.554 0.009 0.000 2.564 7 T HA -0.004 4.346 4.350 0.000 0.000 0.259 7 T C 2.328 177.045 174.700 0.030 0.000 1.087 7 T CA 1.954 64.062 62.100 0.014 0.000 1.184 7 T CB -0.727 68.141 68.868 0.000 0.000 0.864 7 T HN 0.657 nan 8.240 nan 0.000 0.403 8 A N 1.806 124.640 122.820 0.022 0.000 1.892 8 A HA -0.217 4.103 4.320 0.000 0.000 0.218 8 A C 2.138 179.745 177.584 0.038 0.000 1.188 8 A CA 2.548 54.600 52.037 0.027 0.000 0.631 8 A CB -0.730 18.279 19.000 0.016 0.000 0.822 8 A HN 0.466 nan 8.150 nan 0.000 0.447 9 K N -0.035 120.385 120.400 0.033 0.000 2.015 9 K HA -0.187 4.133 4.320 0.000 0.000 0.216 9 K C 1.595 178.234 176.600 0.065 0.000 1.052 9 K CA 2.133 58.442 56.287 0.035 0.000 0.937 9 K CB -0.795 31.722 32.500 0.029 0.000 0.719 9 K HN 0.319 nan 8.250 nan 0.000 0.446 10 I N 0.401 121.032 120.570 0.102 0.000 2.530 10 I HA -0.198 3.972 4.170 0.000 0.000 0.257 10 I C 1.640 177.927 176.117 0.283 0.000 1.179 10 I CA 0.915 62.340 61.300 0.208 0.000 1.440 10 I CB 0.004 38.114 38.000 0.182 0.000 1.087 10 I HN 0.123 nan 8.210 nan 0.000 0.440 11 V N 0.385 120.397 119.914 0.163 0.000 2.244 11 V HA -0.271 3.849 4.120 0.000 0.000 0.244 11 V C 2.606 178.783 176.094 0.138 0.000 1.042 11 V CA 1.978 64.371 62.300 0.154 0.000 1.006 11 V CB -1.319 30.553 31.823 0.082 0.000 0.641 11 V HN 0.647 nan 8.190 nan 0.000 0.446 12 S N 0.214 115.955 115.700 0.068 0.000 2.402 12 S HA -0.307 4.163 4.470 0.000 0.000 0.233 12 S C 1.731 176.314 174.600 -0.028 0.000 1.030 12 S CA 1.919 60.132 58.200 0.022 0.000 1.003 12 S CB -0.673 62.528 63.200 0.002 0.000 0.813 12 S HN 0.730 nan 8.310 nan 0.000 0.477 13 E N -0.014 120.142 120.200 -0.074 0.000 2.268 13 E HA -0.010 4.340 4.350 0.000 0.000 0.195 13 E C 0.751 176.973 176.600 -0.629 0.000 0.995 13 E CA 1.086 57.267 56.400 -0.366 0.000 0.836 13 E CB -0.107 29.289 29.700 -0.505 0.000 0.763 13 E HN 0.774 nan 8.360 nan 0.000 0.491 14 F N -0.905 119.053 119.950 0.012 0.000 2.834 14 F HA 0.243 4.770 4.527 0.000 0.000 0.332 14 F C 1.366 177.177 175.800 0.018 0.000 1.056 14 F CA -0.336 57.673 58.000 0.016 0.000 1.178 14 F CB 0.002 39.013 39.000 0.019 0.000 1.037 14 F HN -0.176 nan 8.300 nan 0.000 0.580 15 G N 1.533 110.440 108.800 0.178 0.000 2.464 15 G HA2 -0.004 3.956 3.960 0.000 0.000 0.231 15 G HA3 -0.004 3.956 3.960 0.000 0.000 0.231 15 G C 0.891 175.837 174.900 0.076 0.000 1.267 15 G CA -0.418 44.748 45.100 0.111 0.000 0.863 15 G HN 0.101 nan 8.290 nan 0.000 0.559 16 R N 1.310 121.850 120.500 0.067 0.000 2.341 16 R HA -0.018 4.322 4.340 0.000 0.000 0.213 16 R C 0.469 176.790 176.300 0.034 0.000 1.082 16 R CA 1.587 57.717 56.100 0.052 0.000 1.017 16 R CB -0.319 30.011 30.300 0.049 0.000 0.860 16 R HN 0.847 nan 8.270 nan 0.000 0.473 17 D N -2.172 118.246 120.400 0.031 0.000 2.192 17 D HA 0.207 4.847 4.640 0.000 0.000 0.054 17 D C -0.923 175.387 176.300 0.017 0.000 1.440 17 D CA -0.045 53.966 54.000 0.019 0.000 1.003 17 D CB -0.129 40.681 40.800 0.018 0.000 2.941 17 D HN 0.040 nan 8.370 nan 0.000 0.201 18 A N -0.691 122.140 122.820 0.018 0.000 2.488 18 A HA 0.684 5.004 4.320 0.000 0.000 0.295 18 A C -0.678 176.917 177.584 0.018 0.000 1.045 18 A CA 0.138 52.185 52.037 0.017 0.000 0.703 18 A CB 1.103 20.109 19.000 0.009 0.000 1.271 18 A HN 0.774 nan 8.150 nan 0.000 0.400 19 N N 1.224 119.937 118.700 0.021 0.000 2.783 19 N HA -0.144 4.596 4.740 0.000 0.000 0.247 19 N C -0.468 175.055 175.510 0.021 0.000 1.089 19 N CA 1.449 54.510 53.050 0.019 0.000 0.690 19 N CB -0.565 37.930 38.487 0.013 0.000 0.991 19 N HN 0.823 nan 8.380 nan 0.000 0.552 20 D N -1.750 118.668 120.400 0.029 0.000 2.749 20 D HA 0.155 4.795 4.640 0.000 0.000 0.338 20 D C 1.208 177.529 176.300 0.035 0.000 1.236 20 D CA 0.220 54.238 54.000 0.030 0.000 0.845 20 D CB -0.260 40.560 40.800 0.034 0.000 1.080 20 D HN 0.298 nan 8.370 nan 0.000 0.497 21 T N -2.286 112.285 114.554 0.029 0.000 2.699 21 T HA -0.170 4.180 4.350 0.000 0.000 0.268 21 T C 2.185 176.898 174.700 0.022 0.000 1.036 21 T CA 1.541 63.658 62.100 0.028 0.000 1.147 21 T CB -0.859 68.021 68.868 0.019 0.000 0.862 21 T HN 0.279 nan 8.240 nan 0.000 0.446 22 G N 1.268 110.076 108.800 0.015 0.000 2.499 22 G HA2 -0.108 3.852 3.960 0.000 0.000 0.221 22 G HA3 -0.108 3.852 3.960 0.000 0.000 0.221 22 G C 0.818 175.726 174.900 0.014 0.000 1.109 22 G CA 0.683 45.787 45.100 0.007 0.000 0.749 22 G HN 0.708 nan 8.290 nan 0.000 0.568 23 S N 0.298 116.016 115.700 0.030 0.000 2.571 23 S HA 0.099 4.569 4.470 0.000 0.000 0.298 23 S C 2.142 176.770 174.600 0.046 0.000 1.280 23 S CA 0.820 59.048 58.200 0.047 0.000 1.052 23 S CB 0.487 63.725 63.200 0.064 0.000 0.799 23 S HN 0.562 nan 8.310 nan 0.000 0.501 24 T N 3.662 118.255 114.554 0.065 0.000 2.545 24 T HA -0.205 4.145 4.350 0.000 0.000 0.261 24 T C 1.347 176.083 174.700 0.061 0.000 1.097 24 T CA 1.765 63.911 62.100 0.077 0.000 1.189 24 T CB -1.146 67.814 68.868 0.155 0.000 0.863 24 T HN 0.778 nan 8.240 nan 0.000 0.405 25 E N 1.334 121.581 120.200 0.078 0.000 2.108 25 E HA -0.147 4.203 4.350 0.000 0.000 0.203 25 E C 2.337 178.918 176.600 -0.033 0.000 1.022 25 E CA 1.381 57.811 56.400 0.049 0.000 0.823 25 E CB -1.264 28.506 29.700 0.115 0.000 0.744 25 E HN 0.372 nan 8.360 nan 0.000 0.456 26 V N 1.218 121.148 119.914 0.026 0.000 2.250 26 V HA -0.385 3.735 4.120 0.000 0.000 0.250 26 V C 2.410 178.465 176.094 -0.065 0.000 1.060 26 V CA 2.347 64.648 62.300 0.003 0.000 1.030 26 V CB -0.722 31.140 31.823 0.064 0.000 0.643 26 V HN 0.333 nan 8.190 nan 0.000 0.445 27 Q N -0.648 119.134 119.800 -0.031 0.000 2.062 27 Q HA -0.240 4.100 4.340 0.000 0.000 0.209 27 Q C 2.304 178.265 176.000 -0.064 0.000 0.996 27 Q CA 2.443 58.224 55.803 -0.036 0.000 0.859 27 Q CB -0.600 28.126 28.738 -0.019 0.000 0.920 27 Q HN 0.595 nan 8.270 nan 0.000 0.415 28 V N 1.200 121.069 119.914 -0.074 0.000 2.217 28 V HA -0.371 3.749 4.120 0.000 0.000 0.248 28 V C 2.392 178.392 176.094 -0.157 0.000 1.050 28 V CA 2.174 64.420 62.300 -0.090 0.000 1.007 28 V CB -1.382 30.392 31.823 -0.082 0.000 0.639 28 V HN 0.502 nan 8.190 nan 0.000 0.452 29 A N -0.206 122.421 122.820 -0.321 0.000 1.870 29 A HA -0.321 3.999 4.320 0.000 0.000 0.219 29 A C 2.301 179.761 177.584 -0.206 0.000 1.224 29 A CA 2.696 54.475 52.037 -0.431 0.000 0.650 29 A CB -0.960 17.383 19.000 -1.095 0.000 0.836 29 A HN 0.575 nan 8.150 nan 0.000 0.454 30 L N -1.110 120.020 121.223 -0.154 0.000 2.089 30 L HA -0.208 4.132 4.340 0.000 0.000 0.213 30 L C 2.297 179.143 176.870 -0.040 0.000 1.079 30 L CA 1.517 56.322 54.840 -0.058 0.000 0.758 30 L CB -0.160 41.880 42.059 -0.031 0.000 0.891 30 L HN 0.361 nan 8.230 nan 0.000 0.433 31 L N -0.702 120.494 121.223 -0.046 0.000 2.044 31 L HA -0.144 4.196 4.340 0.000 0.000 0.205 31 L C 2.575 179.441 176.870 -0.006 0.000 1.075 31 L CA 2.061 56.889 54.840 -0.018 0.000 0.747 31 L CB -1.657 40.392 42.059 -0.015 0.000 0.903 31 L HN 0.304 nan 8.230 nan 0.000 0.435 32 T N 0.525 115.064 114.554 -0.026 0.000 2.822 32 T HA -0.201 4.149 4.350 0.000 0.000 0.270 32 T C 1.918 176.631 174.700 0.022 0.000 1.064 32 T CA 1.200 63.296 62.100 -0.006 0.000 1.131 32 T CB -0.179 68.668 68.868 -0.035 0.000 0.858 32 T HN 0.436 nan 8.240 nan 0.000 0.483 33 A N 1.906 124.734 122.820 0.013 0.000 1.827 33 A HA -0.236 4.084 4.320 0.000 0.000 0.215 33 A C 2.234 179.860 177.584 0.071 0.000 1.212 33 A CA 1.961 54.021 52.037 0.039 0.000 0.624 33 A CB -1.038 17.971 19.000 0.015 0.000 0.853 33 A HN 0.488 nan 8.150 nan 0.000 0.450 34 Q N -0.278 119.548 119.800 0.043 0.000 2.248 34 Q HA -0.147 4.193 4.340 0.000 0.000 0.208 34 Q C 1.857 177.929 176.000 0.122 0.000 0.984 34 Q CA 1.536 57.375 55.803 0.061 0.000 0.875 34 Q CB -0.421 28.332 28.738 0.025 0.000 0.910 34 Q HN 0.671 nan 8.270 nan 0.000 0.433 35 I N 0.656 121.288 120.570 0.104 0.000 2.133 35 I HA -0.235 3.935 4.170 0.000 0.000 0.238 35 I C 1.553 177.750 176.117 0.134 0.000 1.074 35 I CA 1.514 62.886 61.300 0.120 0.000 1.342 35 I CB -1.060 36.987 38.000 0.078 0.000 1.053 35 I HN 0.356 nan 8.210 nan 0.000 0.404 36 N N -0.701 118.065 118.700 0.110 0.000 2.453 36 N HA -0.202 4.538 4.740 0.000 0.000 0.183 36 N C 1.914 177.494 175.510 0.116 0.000 1.041 36 N CA 0.348 53.458 53.050 0.099 0.000 0.900 36 N CB 0.055 38.589 38.487 0.077 0.000 0.961 36 N HN 0.418 nan 8.380 nan 0.000 0.443 37 H N 0.651 119.754 119.070 0.056 0.000 2.370 37 H HA 0.076 4.632 4.556 0.000 0.000 0.304 37 H C 1.899 177.263 175.328 0.059 0.000 1.055 37 H CA 0.597 56.673 56.048 0.046 0.000 1.373 37 H CB 0.151 29.927 29.762 0.024 0.000 1.423 37 H HN 0.055 nan 8.280 nan 0.000 0.533 38 L N 1.867 123.227 121.223 0.228 0.000 2.129 38 L HA -0.230 4.110 4.340 0.000 0.000 0.212 38 L C 2.630 179.609 176.870 0.181 0.000 1.087 38 L CA 1.260 56.195 54.840 0.158 0.000 0.757 38 L CB -0.830 41.360 42.059 0.219 0.000 0.896 38 L HN 0.327 nan 8.230 nan 0.000 0.434 39 Q N -0.731 119.187 119.800 0.198 0.000 2.118 39 Q HA -0.253 4.087 4.340 0.000 0.000 0.211 39 Q C 2.186 178.251 176.000 0.108 0.000 0.998 39 Q CA 1.949 57.859 55.803 0.178 0.000 0.872 39 Q CB -0.934 27.859 28.738 0.091 0.000 0.925 39 Q HN 0.637 nan 8.270 nan 0.000 0.414 40 G N 0.108 108.908 108.800 -0.000 0.000 2.453 40 G HA2 -0.332 3.628 3.960 0.000 0.000 0.215 40 G HA3 -0.332 3.628 3.960 0.000 0.000 0.215 40 G C 1.227 176.140 174.900 0.022 0.000 1.201 40 G CA 1.280 46.358 45.100 -0.035 0.000 0.784 40 G HN 0.527 nan 8.290 nan 0.000 0.545 41 H N 0.028 119.058 119.070 -0.068 0.000 2.353 41 H HA -0.065 4.491 4.556 0.000 0.000 0.298 41 H C 2.145 177.495 175.328 0.037 0.000 1.103 41 H CA 1.871 57.888 56.048 -0.052 0.000 1.293 41 H CB -0.471 29.140 29.762 -0.251 0.000 1.372 41 H HN 0.411 nan 8.280 nan 0.000 0.501 42 F N -0.168 119.727 119.950 -0.091 0.000 2.234 42 F HA 0.042 4.569 4.527 0.000 0.000 0.296 42 F C 2.809 178.560 175.800 -0.082 0.000 1.089 42 F CA 0.343 58.260 58.000 -0.138 0.000 1.343 42 F CB -0.292 38.697 39.000 -0.019 0.000 1.040 42 F HN 0.355 nan 8.300 nan 0.000 0.498 43 A N -0.381 122.515 122.820 0.127 0.000 1.986 43 A HA -0.198 4.122 4.320 0.000 0.000 0.220 43 A C 1.126 178.699 177.584 -0.019 0.000 1.171 43 A CA 1.182 53.246 52.037 0.045 0.000 0.640 43 A CB -0.609 18.402 19.000 0.018 0.000 0.811 43 A HN 0.402 nan 8.150 nan 0.000 0.451 44 E N -2.810 117.346 120.200 -0.073 0.000 2.250 44 E HA 0.425 4.775 4.350 0.000 0.000 0.265 44 E C 0.482 176.938 176.600 -0.239 0.000 1.033 44 E CA -0.167 56.077 56.400 -0.260 0.000 0.888 44 E CB 0.453 29.884 29.700 -0.448 0.000 1.151 44 E HN 0.533 nan 8.360 nan 0.000 0.412 45 H N 1.492 120.514 119.070 -0.081 0.000 4.955 45 H HA -0.336 4.220 4.556 0.000 0.000 0.059 45 H C 1.063 176.347 175.328 -0.074 0.000 0.580 45 H CA 1.868 57.864 56.048 -0.087 0.000 0.969 45 H CB -0.990 28.685 29.762 -0.145 0.000 0.469 45 H HN 0.754 nan 8.280 nan 0.000 0.792 46 K N -1.876 118.573 120.400 0.081 0.000 6.035 46 K HA -0.324 3.996 4.320 0.000 0.000 0.451 46 K C 0.604 177.171 176.600 -0.056 0.000 0.399 46 K CA 2.168 58.478 56.287 0.039 0.000 1.899 46 K CB -0.995 31.511 32.500 0.009 0.000 0.814 46 K HN 0.449 nan 8.250 nan 0.000 0.694 47 K N 1.369 121.693 120.400 -0.127 0.000 2.591 47 K HA -0.031 4.289 4.320 0.000 0.000 0.197 47 K C 0.208 176.540 176.600 -0.446 0.000 1.026 47 K CA 0.395 56.429 56.287 -0.421 0.000 1.127 47 K CB 0.043 32.411 32.500 -0.220 0.000 0.871 47 K HN 0.195 nan 8.250 nan 0.000 0.507 48 D N 1.191 121.507 120.400 -0.140 0.000 2.934 48 D HA -0.035 4.605 4.640 0.000 0.000 0.237 48 D C 0.987 177.387 176.300 0.168 0.000 1.158 48 D CA 0.035 54.063 54.000 0.048 0.000 0.971 48 D CB -0.030 40.854 40.800 0.140 0.000 1.123 48 D HN 0.188 nan 8.370 nan 0.000 0.467 49 H N 0.495 119.692 119.070 0.212 0.000 2.289 49 H HA -0.176 4.380 4.556 0.000 0.000 0.294 49 H C 1.369 176.794 175.328 0.161 0.000 1.095 49 H CA 1.546 57.678 56.048 0.141 0.000 1.256 49 H CB -0.434 29.387 29.762 0.099 0.000 1.359 49 H HN 0.515 nan 8.280 nan 0.000 0.487 50 H N 0.142 119.335 119.070 0.205 0.000 2.394 50 H HA -0.089 4.467 4.556 0.000 0.000 0.297 50 H C 2.465 177.891 175.328 0.164 0.000 1.113 50 H CA 1.608 57.742 56.048 0.144 0.000 1.277 50 H CB -0.227 29.599 29.762 0.106 0.000 1.370 50 H HN 0.174 nan 8.280 nan 0.000 0.506 51 S N -0.390 115.532 115.700 0.370 0.000 2.428 51 S HA -0.090 4.380 4.470 0.000 0.000 0.230 51 S C 2.112 177.026 174.600 0.524 0.000 1.014 51 S CA 0.807 59.253 58.200 0.410 0.000 0.957 51 S CB 0.017 63.492 63.200 0.457 0.000 0.784 51 S HN 0.266 nan 8.310 nan 0.000 0.499 52 R N 2.133 122.832 120.500 0.332 0.000 2.091 52 R HA 0.030 4.370 4.340 0.000 0.000 0.238 52 R C 2.304 178.621 176.300 0.029 0.000 1.136 52 R CA 1.277 57.335 56.100 -0.069 0.000 0.959 52 R CB -0.351 29.854 30.300 -0.158 0.000 0.856 52 R HN 0.116 nan 8.270 nan 0.000 0.437 53 R N -0.426 120.115 120.500 0.068 0.000 2.133 53 R HA -0.146 4.194 4.340 0.000 0.000 0.245 53 R C 2.158 178.498 176.300 0.066 0.000 1.137 53 R CA 1.982 58.107 56.100 0.041 0.000 0.947 53 R CB -1.284 29.037 30.300 0.035 0.000 0.865 53 R HN 0.526 nan 8.270 nan 0.000 0.437 54 G N 1.099 109.969 108.800 0.117 0.000 2.469 54 G HA2 -0.276 3.684 3.960 0.000 0.000 0.219 54 G HA3 -0.276 3.684 3.960 0.000 0.000 0.219 54 G C 1.507 176.480 174.900 0.122 0.000 1.150 54 G CA 0.811 45.979 45.100 0.113 0.000 0.763 54 G HN 0.286 nan 8.290 nan 0.000 0.561 55 L N -0.048 121.283 121.223 0.181 0.000 1.961 55 L HA 0.004 4.344 4.340 0.000 0.000 0.210 55 L C 2.682 179.590 176.870 0.063 0.000 1.072 55 L CA 1.497 56.438 54.840 0.168 0.000 0.749 55 L CB -0.641 41.537 42.059 0.197 0.000 0.889 55 L HN 0.128 nan 8.230 nan 0.000 0.432 56 L N 0.015 121.243 121.223 0.009 0.000 2.043 56 L HA -0.235 4.105 4.340 0.000 0.000 0.212 56 L C 2.756 179.630 176.870 0.008 0.000 1.075 56 L CA 1.755 56.589 54.840 -0.009 0.000 0.752 56 L CB -1.293 40.747 42.059 -0.033 0.000 0.891 56 L HN 0.403 nan 8.230 nan 0.000 0.432 57 R N 0.566 121.077 120.500 0.019 0.000 2.070 57 R HA -0.183 4.157 4.340 0.000 0.000 0.232 57 R C 2.279 178.591 176.300 0.020 0.000 1.138 57 R CA 2.278 58.389 56.100 0.017 0.000 0.936 57 R CB -0.508 29.805 30.300 0.022 0.000 0.839 57 R HN 0.524 nan 8.270 nan 0.000 0.429 58 M N -0.352 119.268 119.600 0.033 0.000 2.213 58 M HA -0.081 4.399 4.480 0.000 0.000 0.263 58 M C 2.044 178.361 176.300 0.028 0.000 1.062 58 M CA 1.633 56.951 55.300 0.031 0.000 1.105 58 M CB -0.588 32.038 32.600 0.043 0.000 1.385 58 M HN -0.098 nan 8.290 nan 0.000 0.417 59 V N 2.013 121.946 119.914 0.032 0.000 2.261 59 V HA -0.261 3.859 4.120 0.000 0.000 0.246 59 V C 3.040 179.145 176.094 0.019 0.000 1.047 59 V CA 2.490 64.806 62.300 0.027 0.000 1.015 59 V CB -0.895 30.941 31.823 0.022 0.000 0.642 59 V HN 0.796 nan 8.190 nan 0.000 0.446 60 S N -0.623 115.084 115.700 0.013 0.000 2.383 60 S HA -0.352 4.118 4.470 0.000 0.000 0.229 60 S C 1.964 176.570 174.600 0.011 0.000 1.030 60 S CA 1.966 60.171 58.200 0.009 0.000 1.002 60 S CB -0.588 62.614 63.200 0.003 0.000 0.829 60 S HN 0.649 nan 8.310 nan 0.000 0.467 61 Q N 1.090 120.895 119.800 0.010 0.000 2.135 61 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 61 Q C 2.434 178.441 176.000 0.011 0.000 0.981 61 Q CA 1.484 57.291 55.803 0.006 0.000 0.856 61 Q CB -0.141 28.599 28.738 0.003 0.000 0.902 61 Q HN 0.707 nan 8.270 nan 0.000 0.425 62 R N 0.088 120.598 120.500 0.017 0.000 2.083 62 R HA -0.238 4.102 4.340 0.000 0.000 0.237 62 R C 2.252 178.575 176.300 0.038 0.000 1.137 62 R CA 1.847 57.961 56.100 0.024 0.000 0.951 62 R CB -0.139 30.175 30.300 0.023 0.000 0.851 62 R HN 0.025 nan 8.270 nan 0.000 0.434 63 R N 1.115 121.636 120.500 0.035 0.000 2.103 63 R HA -0.140 4.201 4.340 0.000 0.000 0.234 63 R C 1.853 178.174 176.300 0.036 0.000 1.132 63 R CA 2.385 58.508 56.100 0.039 0.000 0.925 63 R CB -0.321 29.995 30.300 0.027 0.000 0.842 63 R HN 0.219 nan 8.270 nan 0.000 0.430 64 K N 0.068 120.483 120.400 0.025 0.000 2.362 64 K HA -0.139 4.181 4.320 0.000 0.000 0.202 64 K C 1.756 178.381 176.600 0.041 0.000 1.045 64 K CA 0.907 57.208 56.287 0.024 0.000 0.936 64 K CB -0.122 32.383 32.500 0.008 0.000 0.747 64 K HN 0.190 nan 8.250 nan 0.000 0.467 65 L N 0.293 121.543 121.223 0.045 0.000 2.145 65 L HA 0.010 4.350 4.340 0.000 0.000 0.201 65 L C 2.017 178.961 176.870 0.123 0.000 1.075 65 L CA 1.225 56.104 54.840 0.065 0.000 0.773 65 L CB -0.564 41.517 42.059 0.037 0.000 0.936 65 L HN 0.210 nan 8.230 nan 0.000 0.451 66 L N -0.483 120.803 121.223 0.105 0.000 2.056 66 L HA -0.234 4.106 4.340 0.000 0.000 0.207 66 L C 2.262 179.120 176.870 -0.020 0.000 1.078 66 L CA 1.122 56.046 54.840 0.140 0.000 0.749 66 L CB -0.534 41.658 42.059 0.221 0.000 0.901 66 L HN 0.266 nan 8.230 nan 0.000 0.433 67 D N -0.659 119.720 120.400 -0.036 0.000 2.133 67 D HA -0.271 4.369 4.640 0.000 0.000 0.195 67 D C 1.860 178.095 176.300 -0.107 0.000 0.997 67 D CA 1.558 55.484 54.000 -0.122 0.000 0.840 67 D CB -0.207 40.568 40.800 -0.043 0.000 0.947 67 D HN 0.334 nan 8.370 nan 0.000 0.452 68 Y N 1.518 121.759 120.300 -0.098 0.000 2.070 68 Y HA -0.222 4.328 4.550 -0.000 0.000 0.280 68 Y C 2.214 178.066 175.900 -0.079 0.000 1.148 68 Y CA 1.181 59.238 58.100 -0.071 0.000 1.125 68 Y CB -0.558 37.881 38.460 -0.035 0.000 0.975 68 Y HN -0.097 nan 8.280 nan 0.000 0.492 69 L N 1.564 122.751 121.223 -0.059 0.000 2.021 69 L HA -0.286 4.054 4.340 0.000 0.000 0.215 69 L C 2.338 179.076 176.870 -0.219 0.000 1.074 69 L CA 2.496 57.276 54.840 -0.100 0.000 0.760 69 L CB -1.329 40.812 42.059 0.136 0.000 0.889 69 L HN 0.442 nan 8.230 nan 0.000 0.433 70 K N -0.678 119.478 120.400 -0.406 0.000 2.280 70 K HA -0.163 4.157 4.320 0.000 0.000 0.202 70 K C 2.037 178.444 176.600 -0.321 0.000 1.047 70 K CA 0.971 56.924 56.287 -0.556 0.000 0.942 70 K CB 0.104 31.891 32.500 -1.190 0.000 0.739 70 K HN 0.346 nan 8.250 nan 0.000 0.457 71 R N -0.483 119.823 120.500 -0.323 0.000 2.156 71 R HA 0.084 4.424 4.340 0.000 0.000 0.207 71 R C 1.238 177.373 176.300 -0.276 0.000 1.040 71 R CA 0.516 56.460 56.100 -0.260 0.000 1.013 71 R CB 0.281 30.446 30.300 -0.225 0.000 0.931 71 R HN -0.100 nan 8.270 nan 0.000 0.465 72 K N 0.501 120.650 120.400 -0.420 0.000 2.440 72 K HA 0.115 4.435 4.320 0.000 0.000 0.206 72 K C -0.672 175.803 176.600 -0.208 0.000 1.025 72 K CA 0.228 56.306 56.287 -0.349 0.000 1.135 72 K CB 0.738 32.903 32.500 -0.558 0.000 0.856 72 K HN 0.061 nan 8.250 nan 0.000 0.502 73 D N 0.170 120.477 120.400 -0.154 0.000 3.017 73 D HA -0.059 4.581 4.640 0.000 0.000 0.153 73 D C 0.601 176.899 176.300 -0.003 0.000 1.112 73 D CA 0.039 54.004 54.000 -0.059 0.000 1.630 73 D CB 0.106 40.886 40.800 -0.034 0.000 1.144 73 D HN -0.260 nan 8.370 nan 0.000 0.770 74 V N 1.806 121.725 119.914 0.008 0.000 2.688 74 V HA -0.207 3.913 4.120 0.000 0.000 0.256 74 V C 2.614 178.783 176.094 0.125 0.000 1.084 74 V CA 2.269 64.618 62.300 0.082 0.000 1.103 74 V CB -0.765 31.091 31.823 0.055 0.000 0.688 74 V HN 0.585 nan 8.190 nan 0.000 0.480 75 A N 0.515 123.377 122.820 0.071 0.000 1.821 75 A HA -0.225 4.095 4.320 0.000 0.000 0.215 75 A C 2.375 180.001 177.584 0.071 0.000 1.216 75 A CA 1.975 54.047 52.037 0.058 0.000 0.615 75 A CB -0.704 18.318 19.000 0.037 0.000 0.862 75 A HN 0.400 nan 8.150 nan 0.000 0.450 76 R N -2.056 118.488 120.500 0.075 0.000 2.140 76 R HA -0.249 4.091 4.340 0.000 0.000 0.250 76 R C 2.140 178.502 176.300 0.104 0.000 1.150 76 R CA 2.169 58.319 56.100 0.084 0.000 0.966 76 R CB -0.720 29.634 30.300 0.090 0.000 0.869 76 R HN 0.719 nan 8.270 nan 0.000 0.445 77 Y N 1.622 121.928 120.300 0.010 0.000 2.014 77 Y HA -0.324 4.226 4.550 0.000 0.000 0.270 77 Y C 2.578 178.486 175.900 0.014 0.000 1.145 77 Y CA 2.320 60.426 58.100 0.009 0.000 1.106 77 Y CB -1.093 37.363 38.460 -0.007 0.000 0.968 77 Y HN 0.202 nan 8.280 nan 0.000 0.484 78 T N -0.804 113.620 114.554 -0.216 0.000 2.869 78 T HA -0.219 4.131 4.350 0.000 0.000 0.270 78 T C 1.819 176.407 174.700 -0.186 0.000 1.082 78 T CA 1.705 63.630 62.100 -0.291 0.000 1.123 78 T CB -0.427 68.398 68.868 -0.071 0.000 0.856 78 T HN 0.448 nan 8.240 nan 0.000 0.499 79 R N 0.425 120.870 120.500 -0.091 0.000 2.052 79 R HA 0.293 4.633 4.340 0.000 0.000 0.224 79 R C 2.646 178.928 176.300 -0.030 0.000 1.165 79 R CA 1.054 57.133 56.100 -0.035 0.000 0.939 79 R CB -0.910 29.398 30.300 0.015 0.000 0.834 79 R HN 0.303 nan 8.270 nan 0.000 0.435 80 L N 1.679 122.899 121.223 -0.005 0.000 2.054 80 L HA -0.299 4.041 4.340 0.000 0.000 0.220 80 L C 2.269 179.118 176.870 -0.034 0.000 1.081 80 L CA 1.736 56.587 54.840 0.018 0.000 0.780 80 L CB -0.401 41.666 42.059 0.013 0.000 0.893 80 L HN 0.232 nan 8.230 nan 0.000 0.438 81 I N -0.238 120.254 120.570 -0.130 0.000 2.113 81 I HA -0.384 3.786 4.170 0.000 0.000 0.242 81 I C 2.546 178.622 176.117 -0.068 0.000 1.064 81 I CA 1.803 63.020 61.300 -0.139 0.000 1.320 81 I CB -0.625 37.215 38.000 -0.266 0.000 1.028 81 I HN 0.451 nan 8.210 nan 0.000 0.406 82 E N 1.863 122.027 120.200 -0.060 0.000 2.021 82 E HA -0.256 4.094 4.350 0.000 0.000 0.200 82 E C 2.220 178.829 176.600 0.016 0.000 1.015 82 E CA 1.823 58.210 56.400 -0.022 0.000 0.824 82 E CB -0.318 29.370 29.700 -0.019 0.000 0.762 82 E HN 0.290 nan 8.360 nan 0.000 0.454 83 R N -0.831 119.700 120.500 0.051 0.000 2.200 83 R HA -0.091 4.249 4.340 0.000 0.000 0.234 83 R C 1.471 177.840 176.300 0.115 0.000 1.127 83 R CA 1.095 57.259 56.100 0.106 0.000 0.989 83 R CB -0.196 30.224 30.300 0.200 0.000 0.869 83 R HN 0.221 nan 8.270 nan 0.000 0.459 84 L N -1.117 120.144 121.223 0.064 0.000 2.693 84 L HA 0.282 4.622 4.340 0.000 0.000 0.235 84 L C 0.929 177.810 176.870 0.018 0.000 1.127 84 L CA 0.399 55.260 54.840 0.035 0.000 0.914 84 L CB 0.491 42.538 42.059 -0.020 0.000 1.193 84 L HN 0.219 nan 8.230 nan 0.000 0.502 85 G N 0.816 109.624 108.800 0.013 0.000 2.366 85 G HA2 -0.274 3.686 3.960 0.000 0.000 0.299 85 G HA3 -0.274 3.686 3.960 0.000 0.000 0.299 85 G C 0.218 175.117 174.900 -0.001 0.000 1.020 85 G CA 0.560 45.663 45.100 0.006 0.000 1.026 85 G HN 0.286 nan 8.290 nan 0.000 0.512 86 L N -2.034 119.181 121.223 -0.013 0.000 2.635 86 L HA 0.791 5.131 4.340 0.000 0.000 0.250 86 L C 1.403 178.266 176.870 -0.013 0.000 1.117 86 L CA -1.115 53.719 54.840 -0.010 0.000 0.834 86 L CB 0.578 42.628 42.059 -0.015 0.000 1.544 86 L HN 0.313 nan 8.230 nan 0.000 0.511 87 R N 1.440 121.940 120.500 0.001 0.000 3.076 87 R HA -0.151 4.189 4.340 0.000 0.000 0.261 87 R C -0.683 175.622 176.300 0.008 0.000 0.930 87 R CA 0.270 56.376 56.100 0.009 0.000 0.649 87 R CB -1.112 29.184 30.300 -0.007 0.000 1.350 87 R HN 0.644 nan 8.270 nan 0.000 0.453 88 R N 0.000 120.507 120.500 0.012 0.000 2.786 88 R HA 0.000 4.340 4.340 0.000 0.000 0.208 88 R CA 0.000 56.106 56.100 0.010 0.000 0.921 88 R CB 0.000 30.307 30.300 0.011 0.000 0.687 88 R HN 0.000 nan 8.270 nan 0.000 0.535