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 3mdy_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMGVQVETIS PGDGRTFPKR GQTCVVHYTG MLEDGKKFDS SRDRNKPFKF DATA SEQUENCE MLGKQEVIRG WEEGVAQMSV GQRAKLTISP DYAYGATGHP GIIPPHATLV DATA SEQUENCE FDVELLKLE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.566 174.600 -0.057 0.000 1.055 0 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 0 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 1 M N 2.186 121.773 119.600 -0.021 0.000 2.476 1 M HA 0.387 4.867 4.480 -0.000 0.000 0.262 1 M C 2.129 178.394 176.300 -0.059 0.000 1.079 1 M CA 2.274 57.558 55.300 -0.027 0.000 1.104 1 M CB -1.850 30.754 32.600 0.006 0.000 1.409 1 M HN 1.421 nan 8.290 nan 0.000 0.467 2 G N -0.146 108.594 108.800 -0.100 0.000 2.422 2 G HA2 0.194 4.154 3.960 -0.000 0.000 0.218 2 G HA3 0.194 4.154 3.960 -0.000 0.000 0.218 2 G C 0.656 175.299 174.900 -0.429 0.000 1.146 2 G CA 1.359 46.333 45.100 -0.210 0.000 0.769 2 G HN 0.709 nan 8.290 nan 0.000 0.547 3 V N 1.346 120.958 119.914 -0.502 0.000 2.340 3 V HA 0.267 4.387 4.120 -0.000 0.000 0.277 3 V C -0.773 175.219 176.094 -0.170 0.000 1.017 3 V CA -0.682 61.409 62.300 -0.348 0.000 0.820 3 V CB 1.115 32.667 31.823 -0.452 0.000 1.028 3 V HN 0.349 nan 8.190 nan 0.000 0.436 4 Q N 3.147 122.891 119.800 -0.094 0.000 2.267 4 Q HA 0.616 4.956 4.340 -0.000 0.000 0.255 4 Q C -0.769 175.210 176.000 -0.035 0.000 0.923 4 Q CA -0.473 55.299 55.803 -0.050 0.000 0.925 4 Q CB 2.375 31.097 28.738 -0.026 0.000 1.195 4 Q HN 0.513 nan 8.270 nan 0.000 0.417 5 V N 3.055 122.952 119.914 -0.028 0.000 2.326 5 V HA 0.205 4.325 4.120 -0.000 0.000 0.281 5 V C -0.557 175.532 176.094 -0.009 0.000 1.015 5 V CA -0.659 61.630 62.300 -0.020 0.000 0.823 5 V CB 1.172 32.984 31.823 -0.019 0.000 1.009 5 V HN 0.752 nan 8.190 nan 0.000 0.436 6 E N 2.799 122.996 120.200 -0.006 0.000 2.113 6 E HA 0.386 4.736 4.350 -0.000 0.000 0.273 6 E C -0.325 176.273 176.600 -0.002 0.000 0.924 6 E CA -0.561 55.838 56.400 -0.002 0.000 0.764 6 E CB 1.556 31.256 29.700 0.000 0.000 1.104 6 E HN 0.577 nan 8.360 nan 0.000 0.406 7 T N 3.784 118.337 114.554 -0.001 0.000 2.916 7 T HA 0.058 4.408 4.350 -0.000 0.000 0.303 7 T C 1.192 175.890 174.700 -0.003 0.000 1.025 7 T CA -0.063 62.036 62.100 -0.002 0.000 1.142 7 T CB 0.592 69.460 68.868 0.001 0.000 0.947 7 T HN 0.387 nan 8.240 nan 0.000 0.544 8 I N 0.975 121.542 120.570 -0.004 0.000 3.194 8 I HA 0.157 4.327 4.170 -0.000 0.000 0.271 8 I C 1.218 177.332 176.117 -0.005 0.000 1.150 8 I CA 0.540 61.837 61.300 -0.004 0.000 1.440 8 I CB -0.154 37.844 38.000 -0.003 0.000 1.276 8 I HN 0.564 nan 8.210 nan 0.000 0.457 9 S N 2.765 118.461 115.700 -0.007 0.000 2.575 9 S HA 0.567 5.037 4.470 -0.000 0.000 0.278 9 S C -2.846 171.746 174.600 -0.014 0.000 1.139 9 S CA -1.206 56.989 58.200 -0.009 0.000 0.954 9 S CB 2.163 65.358 63.200 -0.008 0.000 1.054 9 S HN -0.166 nan 8.310 nan 0.000 0.483 10 P HA 0.351 nan 4.420 nan 0.000 0.274 10 P C 0.306 177.587 177.300 -0.032 0.000 1.231 10 P CA -0.068 63.021 63.100 -0.017 0.000 0.790 10 P CB 0.571 32.266 31.700 -0.008 0.000 0.951 11 G N 0.932 109.700 108.800 -0.054 0.000 2.583 11 G HA2 0.216 4.176 3.960 -0.000 0.000 0.280 11 G HA3 0.216 4.176 3.960 -0.000 0.000 0.280 11 G C 0.471 175.329 174.900 -0.071 0.000 1.376 11 G CA -0.342 44.709 45.100 -0.082 0.000 1.043 11 G HN 0.496 nan 8.290 nan 0.000 0.538 12 D N -1.920 118.426 120.400 -0.089 0.000 2.371 12 D HA 0.104 4.744 4.640 -0.000 0.000 0.221 12 D C 1.736 178.018 176.300 -0.029 0.000 0.986 12 D CA 1.034 55.002 54.000 -0.054 0.000 0.899 12 D CB -0.482 40.286 40.800 -0.053 0.000 0.902 12 D HN 1.144 nan 8.370 nan 0.000 0.530 13 G N -0.583 108.184 108.800 -0.056 0.000 2.166 13 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.260 13 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.260 13 G C 1.149 176.197 174.900 0.246 0.000 0.986 13 G CA 1.315 46.459 45.100 0.074 0.000 0.683 13 G HN 0.886 nan 8.290 nan 0.000 0.527 14 R N -1.845 118.739 120.500 0.141 0.000 2.650 14 R HA 0.520 4.860 4.340 -0.000 0.000 0.212 14 R C 1.035 177.484 176.300 0.248 0.000 0.904 14 R CA 1.499 57.748 56.100 0.248 0.000 1.021 14 R CB -0.206 30.164 30.300 0.118 0.000 1.519 14 R HN 0.778 nan 8.270 nan 0.000 0.639 15 T N 1.932 116.496 114.554 0.015 0.000 2.794 15 T HA 0.640 4.990 4.350 -0.000 0.000 0.304 15 T C -1.041 173.572 174.700 -0.145 0.000 0.973 15 T CA -0.054 62.043 62.100 -0.006 0.000 0.972 15 T CB -0.408 68.431 68.868 -0.048 0.000 0.952 15 T HN 0.231 nan 8.240 nan 0.000 0.509 16 F N 4.170 124.109 119.950 -0.017 0.000 2.508 16 F HA 0.435 4.963 4.527 0.001 0.000 0.325 16 F C -1.929 173.856 175.800 -0.026 0.000 1.090 16 F CA -2.844 55.145 58.000 -0.019 0.000 0.945 16 F CB 1.626 40.618 39.000 -0.013 0.000 1.156 16 F HN 0.298 nan 8.300 nan 0.000 0.463 17 P HA 0.091 nan 4.420 nan 0.000 0.267 17 P C -1.271 176.070 177.300 0.068 0.000 1.209 17 P CA -0.147 62.981 63.100 0.047 0.000 0.763 17 P CB 0.505 32.207 31.700 0.002 0.000 0.816 18 K N 2.386 122.805 120.400 0.032 0.000 2.118 18 K HA 0.360 4.680 4.320 -0.000 0.000 0.254 18 K C 0.542 177.148 176.600 0.009 0.000 0.961 18 K CA -1.023 55.280 56.287 0.026 0.000 0.876 18 K CB 1.487 33.998 32.500 0.019 0.000 1.077 18 K HN 0.363 nan 8.250 nan 0.000 0.440 19 R N 0.622 121.131 120.500 0.016 0.000 2.523 19 R HA -0.101 4.239 4.340 -0.000 0.000 0.281 19 R C 0.549 176.849 176.300 -0.001 0.000 0.969 19 R CA 1.743 57.851 56.100 0.014 0.000 1.093 19 R CB -0.351 29.960 30.300 0.019 0.000 0.917 19 R HN 0.953 nan 8.270 nan 0.000 0.408 20 G N 2.477 111.272 108.800 -0.009 0.000 2.213 20 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.236 20 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.236 20 G C -0.094 174.782 174.900 -0.039 0.000 0.991 20 G CA 0.098 45.187 45.100 -0.018 0.000 0.629 20 G HN 0.624 nan 8.290 nan 0.000 0.517 21 Q N 0.909 120.676 119.800 -0.055 0.000 2.259 21 Q HA 0.512 4.852 4.340 -0.000 0.000 0.249 21 Q C -0.279 175.637 176.000 -0.141 0.000 0.914 21 Q CA 0.038 55.793 55.803 -0.080 0.000 0.904 21 Q CB 0.993 29.689 28.738 -0.070 0.000 1.213 21 Q HN 0.187 nan 8.270 nan 0.000 0.428 22 T N 2.239 116.706 114.554 -0.144 0.000 2.737 22 T HA 0.154 4.503 4.350 -0.000 0.000 0.296 22 T C -0.236 174.312 174.700 -0.253 0.000 0.922 22 T CA -0.428 61.549 62.100 -0.205 0.000 1.079 22 T CB -0.155 68.627 68.868 -0.143 0.000 0.892 22 T HN 0.556 nan 8.240 nan 0.000 0.514 23 C N 4.355 123.387 119.300 -0.447 0.000 2.514 23 C HA 0.437 4.897 4.460 -0.000 0.000 0.392 23 C C 0.727 175.584 174.990 -0.221 0.000 1.294 23 C CA -0.999 57.781 59.018 -0.397 0.000 1.957 23 C CB -0.556 26.779 27.740 -0.675 0.000 2.541 23 C HN 0.619 nan 8.230 nan 0.000 0.569 24 V N 5.380 125.242 119.914 -0.088 0.000 2.347 24 V HA 0.604 4.724 4.120 -0.000 0.000 0.280 24 V C 0.165 176.299 176.094 0.066 0.000 1.021 24 V CA -0.147 62.149 62.300 -0.007 0.000 0.847 24 V CB 1.070 32.868 31.823 -0.041 0.000 0.990 24 V HN 0.818 nan 8.190 nan 0.000 0.444 25 V N 1.642 121.676 119.914 0.199 0.000 3.074 25 V HA 0.703 4.823 4.120 -0.000 0.000 0.314 25 V C -0.915 175.315 176.094 0.228 0.000 1.117 25 V CA -0.734 61.710 62.300 0.240 0.000 1.014 25 V CB 2.447 34.488 31.823 0.363 0.000 1.057 25 V HN 0.760 nan 8.190 nan 0.000 0.438 26 H N 1.852 121.070 119.070 0.246 0.000 2.469 26 H HA 0.729 5.285 4.556 -0.000 0.000 0.342 26 H C -1.319 174.165 175.328 0.260 0.000 1.115 26 H CA -0.072 56.102 56.048 0.210 0.000 1.204 26 H CB 1.763 31.579 29.762 0.090 0.000 1.492 26 H HN 0.931 nan 8.280 nan 0.000 0.499 27 Y N -0.734 119.757 120.300 0.319 0.000 2.571 27 Y HA 0.589 5.139 4.550 0.000 0.000 0.341 27 Y C -1.250 174.753 175.900 0.173 0.000 1.076 27 Y CA -0.886 57.361 58.100 0.246 0.000 1.029 27 Y CB 1.274 39.966 38.460 0.387 0.000 1.308 27 Y HN 0.335 nan 8.280 nan 0.000 0.461 28 T N 2.212 116.897 114.554 0.218 0.000 2.848 28 T HA 0.672 5.022 4.350 -0.000 0.000 0.285 28 T C -0.315 174.411 174.700 0.043 0.000 0.995 28 T CA -0.530 61.585 62.100 0.026 0.000 0.970 28 T CB 1.420 70.243 68.868 -0.074 0.000 0.976 28 T HN 1.105 nan 8.240 nan 0.000 0.441 29 G N 2.629 111.261 108.800 -0.280 0.000 2.416 29 G HA2 0.697 4.657 3.960 -0.000 0.000 0.324 29 G HA3 0.697 4.657 3.960 -0.000 0.000 0.324 29 G C -0.862 173.189 174.900 -1.415 0.000 1.194 29 G CA -0.664 43.787 45.100 -1.082 0.000 0.922 29 G HN 0.594 nan 8.290 nan 0.000 0.467 30 M N 1.633 120.764 119.600 -0.782 0.000 2.572 30 M HA 0.424 4.904 4.480 -0.000 0.000 0.299 30 M C -0.112 176.269 176.300 0.134 0.000 1.205 30 M CA -0.649 54.496 55.300 -0.257 0.000 0.876 30 M CB 2.555 35.059 32.600 -0.159 0.000 1.728 30 M HN 0.223 nan 8.290 nan 0.000 0.458 31 L N 0.670 122.032 121.223 0.233 0.000 2.475 31 L HA 0.163 4.503 4.340 -0.000 0.000 0.250 31 L C 1.451 178.365 176.870 0.073 0.000 1.224 31 L CA 0.002 54.936 54.840 0.156 0.000 0.821 31 L CB 0.139 42.270 42.059 0.120 0.000 1.141 31 L HN 0.838 nan 8.230 nan 0.000 0.494 32 E N 0.228 120.464 120.200 0.061 0.000 2.204 32 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 32 E C 1.284 177.902 176.600 0.031 0.000 0.989 32 E CA 1.264 57.689 56.400 0.043 0.000 0.824 32 E CB 0.182 29.909 29.700 0.045 0.000 0.756 32 E HN 0.792 nan 8.360 nan 0.000 0.477 33 D N -1.530 118.890 120.400 0.033 0.000 2.277 33 D HA -0.034 4.606 4.640 -0.000 0.000 0.208 33 D C 1.387 177.697 176.300 0.016 0.000 0.962 33 D CA 1.140 55.154 54.000 0.023 0.000 0.865 33 D CB 0.161 40.976 40.800 0.025 0.000 0.939 33 D HN 0.294 nan 8.370 nan 0.000 0.510 34 G N 0.213 109.023 108.800 0.016 0.000 2.231 34 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.206 34 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.206 34 G C 0.185 175.082 174.900 -0.004 0.000 0.996 34 G CA -0.005 45.094 45.100 -0.001 0.000 0.645 34 G HN 0.608 nan 8.290 nan 0.000 0.498 35 K N 1.792 122.205 120.400 0.021 0.000 2.436 35 K HA 0.309 4.629 4.320 -0.000 0.000 0.282 35 K C 0.686 177.304 176.600 0.030 0.000 1.044 35 K CA -0.137 56.167 56.287 0.030 0.000 1.028 35 K CB 0.352 32.884 32.500 0.053 0.000 0.919 35 K HN 0.281 nan 8.250 nan 0.000 0.474 36 K N 4.564 124.947 120.400 -0.029 0.000 2.270 36 K HA 0.054 4.374 4.320 -0.000 0.000 0.276 36 K C -0.023 176.552 176.600 -0.041 0.000 1.023 36 K CA -0.345 55.863 56.287 -0.132 0.000 0.955 36 K CB 0.354 32.773 32.500 -0.134 0.000 0.975 36 K HN 0.693 nan 8.250 nan 0.000 0.471 37 F N 0.007 119.933 119.950 -0.041 0.000 2.831 37 F HA 0.438 4.965 4.527 -0.000 0.000 0.334 37 F C -0.527 175.266 175.800 -0.010 0.000 1.071 37 F CA -0.791 57.189 58.000 -0.033 0.000 1.172 37 F CB 0.602 39.573 39.000 -0.049 0.000 1.054 37 F HN 0.387 nan 8.300 nan 0.000 0.572 38 D N 0.115 120.388 120.400 -0.212 0.000 2.745 38 D HA 0.418 5.058 4.640 -0.000 0.000 0.221 38 D C -1.641 174.559 176.300 -0.167 0.000 1.237 38 D CA -0.103 53.882 54.000 -0.026 0.000 0.781 38 D CB 2.247 43.207 40.800 0.266 0.000 1.575 38 D HN 0.027 nan 8.370 nan 0.000 0.482 39 S N 1.147 116.711 115.700 -0.226 0.000 2.652 39 S HA 0.354 4.823 4.470 -0.000 0.000 0.273 39 S C 0.753 175.116 174.600 -0.395 0.000 1.172 39 S CA 0.139 58.110 58.200 -0.383 0.000 1.009 39 S CB 0.783 63.847 63.200 -0.227 0.000 1.094 39 S HN 0.445 nan 8.310 nan 0.000 0.471 40 S N 4.705 120.018 115.700 -0.645 0.000 2.453 40 S HA -0.014 4.455 4.470 -0.000 0.000 0.231 40 S C 1.600 176.213 174.600 0.023 0.000 1.005 40 S CA 0.285 58.362 58.200 -0.205 0.000 0.949 40 S CB -0.276 62.881 63.200 -0.071 0.000 0.774 40 S HN 0.770 nan 8.310 nan 0.000 0.510 41 R N 1.134 121.547 120.500 -0.145 0.000 2.090 41 R HA 0.041 4.381 4.340 -0.000 0.000 0.228 41 R C 1.438 177.648 176.300 -0.151 0.000 1.110 41 R CA 1.331 57.255 56.100 -0.294 0.000 0.973 41 R CB -0.332 29.757 30.300 -0.352 0.000 0.869 41 R HN 0.381 nan 8.270 nan 0.000 0.440 42 D N 0.563 120.892 120.400 -0.119 0.000 2.264 42 D HA -0.121 4.519 4.640 -0.000 0.000 0.208 42 D C 1.308 177.585 176.300 -0.037 0.000 0.966 42 D CA 1.110 55.064 54.000 -0.076 0.000 0.864 42 D CB 0.075 40.830 40.800 -0.075 0.000 0.933 42 D HN 0.382 nan 8.370 nan 0.000 0.499 43 R N -0.190 120.300 120.500 -0.015 0.000 2.432 43 R HA 0.220 4.560 4.340 -0.000 0.000 0.260 43 R C 0.282 176.614 176.300 0.054 0.000 0.935 43 R CA -0.197 55.916 56.100 0.021 0.000 1.080 43 R CB -0.497 29.822 30.300 0.032 0.000 1.155 43 R HN -0.183 nan 8.270 nan 0.000 0.531 44 N N 1.645 120.383 118.700 0.064 0.000 2.716 44 N HA -0.230 4.510 4.740 -0.000 0.000 0.250 44 N C -1.313 174.298 175.510 0.168 0.000 1.033 44 N CA 1.024 54.140 53.050 0.111 0.000 0.727 44 N CB -0.386 38.132 38.487 0.053 0.000 0.950 44 N HN 0.466 nan 8.380 nan 0.000 0.541 45 K N 0.161 120.689 120.400 0.214 0.000 2.578 45 K HA 0.400 4.720 4.320 -0.000 0.000 0.250 45 K C -2.813 173.845 176.600 0.098 0.000 0.955 45 K CA -2.073 54.295 56.287 0.136 0.000 0.825 45 K CB 1.601 34.164 32.500 0.106 0.000 1.151 45 K HN -0.104 nan 8.250 nan 0.000 0.432 46 P HA 0.042 nan 4.420 nan 0.000 0.270 46 P C -1.123 176.246 177.300 0.114 0.000 1.223 46 P CA -0.183 62.771 63.100 -0.244 0.000 0.785 46 P CB 0.336 31.851 31.700 -0.309 0.000 0.923 47 F N 1.853 121.872 119.950 0.116 0.000 2.443 47 F HA 0.434 4.960 4.527 -0.000 0.000 0.335 47 F C -0.214 175.737 175.800 0.251 0.000 1.104 47 F CA -0.608 57.542 58.000 0.249 0.000 1.013 47 F CB 1.297 40.590 39.000 0.488 0.000 1.136 47 F HN 0.055 nan 8.300 nan 0.000 0.470 48 K N 7.254 127.359 120.400 -0.493 0.000 2.221 48 K HA 0.558 4.878 4.320 -0.000 0.000 0.258 48 K C -1.528 174.813 176.600 -0.432 0.000 0.944 48 K CA -0.697 55.394 56.287 -0.327 0.000 0.823 48 K CB 2.352 34.724 32.500 -0.212 0.000 1.113 48 K HN 0.655 nan 8.250 nan 0.000 0.431 49 F N -0.859 118.920 119.950 -0.285 0.000 2.631 49 F HA 0.511 5.038 4.527 -0.000 0.000 0.308 49 F C -1.091 174.685 175.800 -0.040 0.000 1.097 49 F CA -1.389 56.515 58.000 -0.158 0.000 0.952 49 F CB 1.536 40.532 39.000 -0.007 0.000 1.307 49 F HN 0.343 nan 8.300 nan 0.000 0.450 50 M N 4.384 123.972 119.600 -0.020 0.000 2.113 50 M HA 0.420 4.900 4.480 -0.000 0.000 0.352 50 M C -1.126 175.188 176.300 0.023 0.000 1.170 50 M CA -1.129 54.117 55.300 -0.089 0.000 1.053 50 M CB 1.075 33.658 32.600 -0.028 0.000 1.601 50 M HN 0.831 nan 8.290 nan 0.000 0.459 51 L N 5.965 127.142 121.223 -0.077 0.000 2.578 51 L HA 0.171 4.511 4.340 -0.000 0.000 0.279 51 L C 1.086 178.002 176.870 0.077 0.000 1.227 51 L CA 2.206 57.083 54.840 0.063 0.000 0.900 51 L CB 0.423 42.486 42.059 0.007 0.000 1.144 51 L HN 1.001 nan 8.230 nan 0.000 0.496 52 G N 2.736 111.606 108.800 0.117 0.000 2.195 52 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.246 52 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.246 52 G C 1.154 176.095 174.900 0.068 0.000 0.984 52 G CA 0.281 45.428 45.100 0.078 0.000 0.633 52 G HN 0.550 nan 8.290 nan 0.000 0.525 53 K N 0.511 120.961 120.400 0.084 0.000 2.426 53 K HA 0.151 4.471 4.320 -0.000 0.000 0.193 53 K C 1.403 178.043 176.600 0.067 0.000 1.028 53 K CA 0.876 57.203 56.287 0.066 0.000 1.047 53 K CB 0.001 32.539 32.500 0.064 0.000 0.821 53 K HN 0.750 nan 8.250 nan 0.000 0.513 54 Q N -0.310 119.541 119.800 0.084 0.000 2.494 54 Q HA -0.227 4.113 4.340 -0.000 0.000 0.272 54 Q C 0.234 176.257 176.000 0.039 0.000 1.145 54 Q CA 0.786 56.621 55.803 0.055 0.000 0.943 54 Q CB -1.748 27.008 28.738 0.030 0.000 1.338 54 Q HN 0.406 nan 8.270 nan 0.000 0.492 55 E N -0.080 120.160 120.200 0.067 0.000 2.152 55 E HA -0.031 4.319 4.350 -0.000 0.000 0.192 55 E C 1.050 177.637 176.600 -0.023 0.000 0.983 55 E CA 1.273 57.702 56.400 0.049 0.000 0.818 55 E CB 0.346 30.107 29.700 0.103 0.000 0.758 55 E HN 0.441 nan 8.360 nan 0.000 0.467 56 V N -0.719 119.140 119.914 -0.091 0.000 2.919 56 V HA 0.377 4.497 4.120 -0.000 0.000 0.316 56 V C 0.301 176.256 176.094 -0.233 0.000 1.077 56 V CA -1.557 60.565 62.300 -0.296 0.000 0.977 56 V CB 1.335 32.781 31.823 -0.628 0.000 1.039 56 V HN 0.139 nan 8.190 nan 0.000 0.441 57 I N -0.634 119.730 120.570 -0.343 0.000 2.993 57 I HA 0.162 4.332 4.170 -0.000 0.000 0.301 57 I C 1.700 177.767 176.117 -0.082 0.000 1.229 57 I CA 0.089 61.225 61.300 -0.273 0.000 1.435 57 I CB 0.106 37.830 38.000 -0.459 0.000 1.328 57 I HN 0.895 nan 8.210 nan 0.000 0.584 58 R N 3.899 124.381 120.500 -0.029 0.000 2.091 58 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 58 R C 2.158 178.595 176.300 0.227 0.000 1.136 58 R CA 1.959 58.106 56.100 0.078 0.000 0.959 58 R CB -0.769 29.534 30.300 0.004 0.000 0.856 58 R HN 1.035 nan 8.270 nan 0.000 0.437 59 G N -0.229 108.749 108.800 0.297 0.000 2.469 59 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 59 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 59 G C 0.846 175.831 174.900 0.142 0.000 1.136 59 G CA 0.795 46.043 45.100 0.247 0.000 0.759 59 G HN 0.410 nan 8.290 nan 0.000 0.562 60 W N 1.002 122.210 121.300 -0.154 0.000 2.354 60 W HA 0.051 4.711 4.660 -0.000 0.000 0.315 60 W C 2.760 179.223 176.519 -0.095 0.000 1.206 60 W CA 1.355 58.547 57.345 -0.255 0.000 1.290 60 W CB -0.256 28.899 29.460 -0.510 0.000 1.152 60 W HN 0.269 nan 8.180 nan 0.000 0.489 61 E N -0.408 119.926 120.200 0.225 0.000 2.110 61 E HA -0.261 4.088 4.350 -0.000 0.000 0.193 61 E C 1.876 178.588 176.600 0.187 0.000 0.988 61 E CA 1.561 58.122 56.400 0.269 0.000 0.804 61 E CB -0.249 29.595 29.700 0.240 0.000 0.745 61 E HN 0.425 nan 8.360 nan 0.000 0.458 62 E N 0.030 120.319 120.200 0.148 0.000 2.107 62 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 62 E C 2.090 178.720 176.600 0.049 0.000 0.982 62 E CA 1.083 57.549 56.400 0.110 0.000 0.809 62 E CB -0.097 29.685 29.700 0.137 0.000 0.756 62 E HN 0.222 nan 8.360 nan 0.000 0.459 63 G N 0.217 109.019 108.800 0.002 0.000 2.404 63 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.215 63 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.215 63 G C 1.619 176.499 174.900 -0.034 0.000 1.174 63 G CA 0.869 45.938 45.100 -0.052 0.000 0.780 63 G HN 0.225 nan 8.290 nan 0.000 0.537 64 V N 1.589 121.486 119.914 -0.029 0.000 2.453 64 V HA -0.037 4.083 4.120 -0.000 0.000 0.247 64 V C 3.296 179.438 176.094 0.080 0.000 1.048 64 V CA 1.663 63.971 62.300 0.013 0.000 1.049 64 V CB -0.688 31.206 31.823 0.119 0.000 0.672 64 V HN 0.455 nan 8.190 nan 0.000 0.457 65 A N 0.846 123.738 122.820 0.119 0.000 1.948 65 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 65 A C 2.093 179.787 177.584 0.183 0.000 1.177 65 A CA 1.926 54.043 52.037 0.134 0.000 0.636 65 A CB -0.492 18.580 19.000 0.120 0.000 0.815 65 A HN 0.770 nan 8.150 nan 0.000 0.449 66 Q N -1.232 118.660 119.800 0.154 0.000 2.225 66 Q HA 0.420 4.760 4.340 -0.000 0.000 0.222 66 Q C -0.057 176.109 176.000 0.277 0.000 0.887 66 Q CA -0.174 55.761 55.803 0.219 0.000 0.958 66 Q CB -0.210 28.595 28.738 0.112 0.000 1.058 66 Q HN 0.611 nan 8.270 nan 0.000 0.459 67 M N 0.903 120.594 119.600 0.153 0.000 2.598 67 M HA 0.384 4.864 4.480 -0.000 0.000 0.317 67 M C -0.743 175.294 176.300 -0.439 0.000 1.179 67 M CA -0.714 54.550 55.300 -0.061 0.000 0.936 67 M CB 2.556 35.113 32.600 -0.071 0.000 1.713 67 M HN 0.031 nan 8.290 nan 0.000 0.460 68 S N 1.054 116.416 115.700 -0.563 0.000 2.585 68 S HA 0.381 4.851 4.470 -0.000 0.000 0.277 68 S C -0.304 174.062 174.600 -0.389 0.000 1.241 68 S CA -0.927 56.798 58.200 -0.791 0.000 1.041 68 S CB 1.226 64.108 63.200 -0.530 0.000 0.987 68 S HN 0.486 nan 8.310 nan 0.000 0.512 69 V N 2.847 122.568 119.914 -0.321 0.000 2.539 69 V HA 0.305 4.425 4.120 -0.000 0.000 0.300 69 V C 1.492 177.508 176.094 -0.131 0.000 1.019 69 V CA 1.732 63.929 62.300 -0.172 0.000 1.160 69 V CB -0.356 31.392 31.823 -0.125 0.000 0.901 69 V HN 1.307 nan 8.190 nan 0.000 0.481 70 G N 3.306 112.053 108.800 -0.088 0.000 2.232 70 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.226 70 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.226 70 G C 0.292 175.160 174.900 -0.054 0.000 0.996 70 G CA 0.286 45.352 45.100 -0.057 0.000 0.626 70 G HN 0.747 nan 8.290 nan 0.000 0.509 71 Q N 0.465 120.217 119.800 -0.081 0.000 2.340 71 Q HA 0.600 4.940 4.340 -0.000 0.000 0.249 71 Q C 0.213 176.189 176.000 -0.040 0.000 0.957 71 Q CA -0.451 55.312 55.803 -0.066 0.000 0.882 71 Q CB 0.504 29.185 28.738 -0.095 0.000 1.235 71 Q HN 0.465 nan 8.270 nan 0.000 0.439 72 R N 1.361 121.846 120.500 -0.026 0.000 2.628 72 R HA 0.757 5.097 4.340 -0.000 0.000 0.288 72 R C -2.092 174.199 176.300 -0.015 0.000 0.980 72 R CA -0.318 55.774 56.100 -0.013 0.000 0.891 72 R CB 1.791 32.091 30.300 -0.001 0.000 1.188 72 R HN 0.657 nan 8.270 nan 0.000 0.450 73 A N 3.584 126.394 122.820 -0.016 0.000 2.574 73 A HA 0.352 4.671 4.320 -0.000 0.000 0.297 73 A C -1.623 175.956 177.584 -0.007 0.000 1.062 73 A CA -0.868 51.160 52.037 -0.016 0.000 0.686 73 A CB 1.695 20.679 19.000 -0.026 0.000 1.285 73 A HN 0.714 nan 8.150 nan 0.000 0.403 74 K N 1.741 122.142 120.400 0.002 0.000 2.285 74 K HA 0.505 4.825 4.320 -0.000 0.000 0.286 74 K C -1.442 175.168 176.600 0.017 0.000 1.072 74 K CA -0.382 55.916 56.287 0.017 0.000 0.913 74 K CB 0.187 32.695 32.500 0.013 0.000 1.067 74 K HN 0.453 nan 8.250 nan 0.000 0.479 75 L N 4.272 125.522 121.223 0.045 0.000 2.265 75 L HA 0.278 4.618 4.340 -0.000 0.000 0.289 75 L C -0.292 176.639 176.870 0.102 0.000 1.033 75 L CA -0.009 54.858 54.840 0.046 0.000 0.814 75 L CB 1.654 43.722 42.059 0.014 0.000 1.203 75 L HN 0.609 nan 8.230 nan 0.000 0.423 76 T N 5.143 119.731 114.554 0.057 0.000 2.749 76 T HA 0.653 5.002 4.350 -0.000 0.000 0.287 76 T C 0.038 174.772 174.700 0.056 0.000 0.970 76 T CA -0.120 62.020 62.100 0.067 0.000 0.980 76 T CB 0.485 69.374 68.868 0.035 0.000 0.924 76 T HN 0.250 nan 8.240 nan 0.000 0.456 77 I N 3.228 123.867 120.570 0.115 0.000 2.410 77 I HA 0.290 4.460 4.170 -0.000 0.000 0.286 77 I C 0.781 176.975 176.117 0.128 0.000 1.009 77 I CA -0.868 60.498 61.300 0.110 0.000 1.111 77 I CB 1.805 39.940 38.000 0.224 0.000 1.262 77 I HN 0.637 nan 8.210 nan 0.000 0.443 78 S N 6.092 121.858 115.700 0.109 0.000 2.584 78 S HA 0.272 4.742 4.470 -0.000 0.000 0.270 78 S C -1.800 172.906 174.600 0.175 0.000 1.346 78 S CA -0.858 57.428 58.200 0.144 0.000 1.018 78 S CB 0.821 64.114 63.200 0.156 0.000 0.899 78 S HN 0.387 nan 8.310 nan 0.000 0.542 79 P HA -0.107 nan 4.420 nan 0.000 0.216 79 P C 0.827 178.181 177.300 0.091 0.000 1.150 79 P CA 1.259 64.431 63.100 0.119 0.000 0.843 79 P CB -0.086 31.696 31.700 0.136 0.000 0.787 80 D N -1.873 118.594 120.400 0.112 0.000 2.218 80 D HA -0.156 4.484 4.640 -0.000 0.000 0.204 80 D C 1.440 177.715 176.300 -0.043 0.000 0.976 80 D CA 1.218 55.237 54.000 0.032 0.000 0.853 80 D CB -0.461 40.355 40.800 0.027 0.000 0.939 80 D HN 0.310 nan 8.370 nan 0.000 0.481 81 Y N 0.013 120.306 120.300 -0.012 0.000 2.466 81 Y HA 0.245 4.795 4.550 -0.001 0.000 0.272 81 Y C 1.332 177.175 175.900 -0.095 0.000 1.169 81 Y CA -0.036 58.047 58.100 -0.029 0.000 1.285 81 Y CB 0.498 38.963 38.460 0.009 0.000 1.078 81 Y HN -0.078 nan 8.280 nan 0.000 0.523 82 A N -1.597 121.207 122.820 -0.027 0.000 3.191 82 A HA 0.324 4.644 4.320 -0.000 0.000 0.191 82 A C -0.229 177.088 177.584 -0.446 0.000 1.221 82 A CA -0.271 51.586 52.037 -0.300 0.000 1.399 82 A CB -0.322 18.610 19.000 -0.115 0.000 1.688 82 A HN 0.102 nan 8.150 nan 0.000 0.593 83 Y N 1.165 121.476 120.300 0.017 0.000 2.493 83 Y HA 0.419 4.969 4.550 0.000 0.000 0.275 83 Y C 1.707 177.578 175.900 -0.049 0.000 1.183 83 Y CA 0.162 58.248 58.100 -0.024 0.000 1.258 83 Y CB -0.393 38.044 38.460 -0.039 0.000 1.108 83 Y HN 1.027 nan 8.280 nan 0.000 0.521 84 G N 1.293 110.114 108.800 0.035 0.000 2.574 84 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.282 84 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.282 84 G C 1.362 176.179 174.900 -0.138 0.000 1.257 84 G CA 0.397 45.490 45.100 -0.011 0.000 0.956 84 G HN 0.547 nan 8.290 nan 0.000 0.560 85 A N -2.071 120.623 122.820 -0.210 0.000 1.969 85 A HA 0.195 4.514 4.320 -0.000 0.000 0.218 85 A C 2.579 179.974 177.584 -0.315 0.000 1.169 85 A CA 2.903 54.634 52.037 -0.510 0.000 0.635 85 A CB -0.763 18.131 19.000 -0.177 0.000 0.810 85 A HN 1.231 nan 8.150 nan 0.000 0.445 86 T N -0.775 113.695 114.554 -0.141 0.000 2.812 86 T HA 0.337 4.687 4.350 -0.000 0.000 0.264 86 T C 1.493 176.141 174.700 -0.087 0.000 1.042 86 T CA 1.454 63.499 62.100 -0.092 0.000 1.140 86 T CB -0.648 68.192 68.868 -0.047 0.000 0.870 86 T HN 1.414 nan 8.240 nan 0.000 0.445 87 G N 0.883 109.661 108.800 -0.037 0.000 2.539 87 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.256 87 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.256 87 G C -0.315 174.544 174.900 -0.069 0.000 1.233 87 G CA 0.267 45.353 45.100 -0.023 0.000 0.936 87 G HN 0.837 nan 8.290 nan 0.000 0.571 88 H N 0.772 119.691 119.070 -0.251 0.000 2.934 88 H HA 0.576 5.132 4.556 -0.000 0.000 0.340 88 H C -2.585 172.628 175.328 -0.191 0.000 1.008 88 H CA -1.334 54.547 56.048 -0.278 0.000 1.317 88 H CB 2.168 31.650 29.762 -0.467 0.000 1.670 88 H HN 0.450 nan 8.280 nan 0.000 0.516 89 P HA 0.046 nan 4.420 nan 0.000 0.260 89 P C 0.843 178.109 177.300 -0.058 0.000 1.172 89 P CA 1.902 64.884 63.100 -0.196 0.000 0.760 89 P CB 0.548 32.103 31.700 -0.240 0.000 0.773 90 G N 2.642 111.421 108.800 -0.034 0.000 2.220 90 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.269 90 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.269 90 G C 0.721 175.625 174.900 0.007 0.000 0.977 90 G CA 0.500 45.597 45.100 -0.005 0.000 0.634 90 G HN 0.521 nan 8.290 nan 0.000 0.539 91 I N -0.652 119.921 120.570 0.006 0.000 3.739 91 I HA 0.338 4.508 4.170 -0.000 0.000 0.272 91 I C 0.380 176.394 176.117 -0.172 0.000 1.167 91 I CA 0.060 61.325 61.300 -0.058 0.000 1.386 91 I CB 0.285 38.228 38.000 -0.096 0.000 1.490 91 I HN -0.062 nan 8.210 nan 0.000 0.452 92 I N 3.913 124.365 120.570 -0.198 0.000 2.389 92 I HA 0.347 4.517 4.170 -0.000 0.000 0.288 92 I C -2.421 173.630 176.117 -0.111 0.000 0.999 92 I CA -2.125 59.035 61.300 -0.233 0.000 1.129 92 I CB 0.998 38.800 38.000 -0.329 0.000 1.288 92 I HN -0.142 nan 8.210 nan 0.000 0.444 93 P HA 0.307 nan 4.420 nan 0.000 0.274 93 P C -2.714 174.558 177.300 -0.046 0.000 1.256 93 P CA -1.705 61.371 63.100 -0.040 0.000 0.795 93 P CB -0.492 31.203 31.700 -0.008 0.000 1.038 94 P HA -0.046 nan 4.420 nan 0.000 0.265 94 P C -0.063 177.174 177.300 -0.104 0.000 1.187 94 P CA 0.866 63.847 63.100 -0.198 0.000 0.766 94 P CB -0.476 31.135 31.700 -0.148 0.000 0.820 95 H N -1.206 117.887 119.070 0.038 0.000 2.791 95 H HA -0.190 4.366 4.556 -0.000 0.000 0.302 95 H C 0.092 175.448 175.328 0.045 0.000 1.198 95 H CA 0.637 56.709 56.048 0.041 0.000 1.145 95 H CB -1.943 27.837 29.762 0.030 0.000 1.385 95 H HN 0.548 nan 8.280 nan 0.000 0.409 96 A N 1.298 124.178 122.820 0.100 0.000 2.362 96 A HA 0.416 4.736 4.320 -0.000 0.000 0.276 96 A C 0.760 178.408 177.584 0.107 0.000 1.153 96 A CA -0.106 51.984 52.037 0.088 0.000 0.813 96 A CB 0.506 19.533 19.000 0.045 0.000 1.081 96 A HN 0.259 nan 8.150 nan 0.000 0.507 97 T N 3.884 118.499 114.554 0.102 0.000 2.832 97 T HA 0.473 4.823 4.350 -0.000 0.000 0.296 97 T C 0.023 174.789 174.700 0.110 0.000 0.968 97 T CA 0.273 62.436 62.100 0.106 0.000 1.107 97 T CB -0.021 68.898 68.868 0.085 0.000 0.916 97 T HN 0.439 nan 8.240 nan 0.000 0.517 98 L N 2.892 124.202 121.223 0.145 0.000 2.333 98 L HA 0.750 5.090 4.340 -0.000 0.000 0.269 98 L C -0.615 176.316 176.870 0.103 0.000 1.010 98 L CA -1.295 53.630 54.840 0.141 0.000 0.818 98 L CB 1.896 44.102 42.059 0.244 0.000 1.306 98 L HN 0.283 nan 8.230 nan 0.000 0.430 99 V N 1.845 121.740 119.914 -0.032 0.000 2.444 99 V HA 0.439 4.559 4.120 -0.000 0.000 0.294 99 V C -0.864 175.112 176.094 -0.198 0.000 1.022 99 V CA -0.360 61.923 62.300 -0.027 0.000 0.850 99 V CB 1.492 33.300 31.823 -0.025 0.000 0.992 99 V HN 0.382 nan 8.190 nan 0.000 0.426 100 F N 2.565 122.570 119.950 0.092 0.000 2.467 100 F HA 0.472 4.998 4.527 -0.000 0.000 0.336 100 F C 0.212 176.019 175.800 0.013 0.000 1.123 100 F CA -0.619 57.432 58.000 0.085 0.000 0.964 100 F CB 1.684 40.757 39.000 0.122 0.000 1.136 100 F HN 0.433 nan 8.300 nan 0.000 0.447 101 D N 3.877 124.385 120.400 0.180 0.000 2.359 101 D HA 0.423 5.063 4.640 -0.000 0.000 0.230 101 D C -1.213 175.166 176.300 0.132 0.000 1.118 101 D CA -0.020 54.040 54.000 0.099 0.000 0.844 101 D CB 1.219 42.045 40.800 0.044 0.000 1.059 101 D HN 0.225 nan 8.370 nan 0.000 0.493 102 V N 3.947 123.898 119.914 0.061 0.000 2.656 102 V HA 0.405 4.525 4.120 -0.000 0.000 0.307 102 V C -0.158 175.946 176.094 0.018 0.000 1.051 102 V CA -0.920 61.394 62.300 0.024 0.000 0.893 102 V CB 1.944 33.651 31.823 -0.193 0.000 0.999 102 V HN 0.543 nan 8.190 nan 0.000 0.426 103 E N 3.347 123.589 120.200 0.069 0.000 2.191 103 E HA 0.462 4.812 4.350 -0.000 0.000 0.263 103 E C -1.535 175.096 176.600 0.051 0.000 0.881 103 E CA -0.932 55.500 56.400 0.052 0.000 0.757 103 E CB 1.945 31.696 29.700 0.084 0.000 1.147 103 E HN 0.576 nan 8.360 nan 0.000 0.414 104 L N 6.497 127.721 121.223 0.000 0.000 2.342 104 L HA 0.188 4.528 4.340 -0.000 0.000 0.285 104 L C 0.034 176.895 176.870 -0.015 0.000 1.095 104 L CA 0.475 55.308 54.840 -0.013 0.000 0.843 104 L CB 0.312 42.333 42.059 -0.064 0.000 1.201 104 L HN 0.850 nan 8.230 nan 0.000 0.445 105 L N 3.726 124.952 121.223 0.005 0.000 2.127 105 L HA 0.186 4.526 4.340 -0.000 0.000 0.203 105 L C 0.848 177.703 176.870 -0.024 0.000 1.080 105 L CA 0.563 55.404 54.840 0.001 0.000 0.768 105 L CB -0.157 41.907 42.059 0.008 0.000 0.924 105 L HN 0.637 nan 8.230 nan 0.000 0.444 106 K N -0.306 120.071 120.400 -0.038 0.000 2.610 106 K HA 0.415 4.735 4.320 -0.000 0.000 0.278 106 K C -1.976 174.585 176.600 -0.066 0.000 0.964 106 K CA -0.592 55.667 56.287 -0.048 0.000 0.859 106 K CB 1.555 34.032 32.500 -0.038 0.000 1.434 106 K HN -0.126 nan 8.250 nan 0.000 0.410 107 L N 3.622 124.805 121.223 -0.067 0.000 2.341 107 L HA 0.546 4.886 4.340 -0.000 0.000 0.278 107 L C -0.388 176.443 176.870 -0.065 0.000 1.005 107 L CA -0.401 54.392 54.840 -0.078 0.000 0.818 107 L CB 1.745 43.762 42.059 -0.070 0.000 1.259 107 L HN 0.803 nan 8.230 nan 0.000 0.418 108 E N 0.000 120.154 120.200 -0.076 0.000 2.725 108 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 108 E CA 0.000 56.364 56.400 -0.061 0.000 0.976 108 E CB 0.000 29.667 29.700 -0.055 0.000 0.812 108 E HN 0.000 nan 8.360 nan 0.000 0.440