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 3hox_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIVPVRCFSC GKVVGDKWES YLNLLQEDEL DEGTALSRLG LKRYCCRRMI DATA SEQUENCE LTHVDLIEKF LRYNP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.426 176.300 0.210 0.000 1.140 1 M CA 0.000 55.480 55.300 0.299 0.000 0.988 1 M CB 0.000 32.773 32.600 0.289 0.000 1.302 2 I N 0.622 121.272 120.570 0.134 0.000 6.005 2 I HA -0.226 3.944 4.170 0.000 0.000 0.126 2 I C 0.046 175.885 176.117 -0.464 0.000 1.326 2 I CA 0.766 62.024 61.300 -0.072 0.000 2.551 2 I CB -0.831 37.132 38.000 -0.062 0.000 2.439 2 I HN 0.159 nan 8.210 nan 0.000 0.301 3 V N 7.516 127.075 119.914 -0.591 0.000 2.540 3 V HA 0.053 4.173 4.120 0.000 0.000 0.297 3 V C -1.662 174.122 176.094 -0.517 0.000 1.024 3 V CA -0.847 60.958 62.300 -0.825 0.000 1.105 3 V CB 0.129 31.664 31.823 -0.480 0.000 0.938 3 V HN 0.594 nan 8.190 nan 0.000 0.482 4 P HA 0.122 nan 4.420 nan 0.000 0.268 4 P C -0.368 176.836 177.300 -0.159 0.000 1.204 4 P CA 0.010 62.956 63.100 -0.256 0.000 0.768 4 P CB 0.464 31.985 31.700 -0.300 0.000 0.842 5 V N 5.518 125.393 119.914 -0.064 0.000 2.583 5 V HA 0.268 4.388 4.120 0.000 0.000 0.287 5 V C 0.564 176.654 176.094 -0.007 0.000 1.051 5 V CA -0.340 61.939 62.300 -0.036 0.000 1.010 5 V CB -0.139 31.677 31.823 -0.012 0.000 0.988 5 V HN 0.675 nan 8.190 nan 0.000 0.478 6 R N 1.310 121.801 120.500 -0.016 0.000 1.150 6 R HA -0.186 4.154 4.340 0.000 0.000 0.414 6 R C -0.269 176.032 176.300 0.001 0.000 1.364 6 R CA 0.117 56.217 56.100 0.001 0.000 1.412 6 R CB -1.076 29.240 30.300 0.028 0.000 3.826 6 R HN 0.797 nan 8.270 nan 0.000 0.481 7 C N 4.053 123.344 119.300 -0.015 0.000 2.482 7 C HA 0.265 4.725 4.460 0.000 0.000 0.378 7 C C 2.095 177.155 174.990 0.117 0.000 1.284 7 C CA -0.489 58.500 59.018 -0.048 0.000 1.826 7 C CB -1.057 26.644 27.740 -0.064 0.000 2.473 7 C HN 0.650 nan 8.230 nan 0.000 0.562 8 F N 2.951 122.871 119.950 -0.050 0.000 2.087 8 F HA -0.224 4.303 4.527 0.000 0.000 0.299 8 F C 2.492 178.265 175.800 -0.046 0.000 1.100 8 F CA 1.582 59.554 58.000 -0.046 0.000 1.226 8 F CB -0.329 38.646 39.000 -0.042 0.000 0.983 8 F HN 0.686 nan 8.300 nan 0.000 0.479 9 S N -0.199 115.583 115.700 0.135 0.000 2.335 9 S HA -0.178 4.292 4.470 0.000 0.000 0.217 9 S C 1.860 176.463 174.600 0.005 0.000 1.032 9 S CA 1.370 59.593 58.200 0.038 0.000 0.985 9 S CB -0.529 62.656 63.200 -0.025 0.000 0.896 9 S HN 0.640 nan 8.310 nan 0.000 0.445 10 C N 0.132 119.426 119.300 -0.010 0.000 3.070 10 C HA 0.716 5.176 4.460 0.000 0.000 0.280 10 C C 1.891 176.880 174.990 -0.001 0.000 1.264 10 C CA -0.174 58.834 59.018 -0.015 0.000 1.690 10 C CB -0.422 27.297 27.740 -0.034 0.000 2.049 10 C HN 0.682 nan 8.230 nan 0.000 0.636 11 G N 0.913 109.722 108.800 0.014 0.000 2.179 11 G HA2 -0.239 3.721 3.960 0.000 0.000 0.260 11 G HA3 -0.239 3.721 3.960 0.000 0.000 0.260 11 G C 0.141 175.045 174.900 0.007 0.000 0.977 11 G CA 0.375 45.486 45.100 0.019 0.000 0.641 11 G HN 0.615 nan 8.290 nan 0.000 0.533 12 K N 1.912 122.309 120.400 -0.004 0.000 2.395 12 K HA 0.341 4.661 4.320 0.000 0.000 0.283 12 K C 1.600 178.196 176.600 -0.007 0.000 1.068 12 K CA 0.448 56.732 56.287 -0.005 0.000 1.039 12 K CB 0.270 32.764 32.500 -0.009 0.000 0.924 12 K HN 0.987 nan 8.250 nan 0.000 0.468 13 V N 2.486 122.400 119.914 -0.000 0.000 2.931 13 V HA -0.121 3.999 4.120 0.000 0.000 0.290 13 V C 0.764 176.856 176.094 -0.004 0.000 1.315 13 V CA 0.110 62.411 62.300 0.001 0.000 1.393 13 V CB 0.099 31.927 31.823 0.008 0.000 0.887 13 V HN 0.524 nan 8.190 nan 0.000 0.520 14 V N 3.076 122.984 119.914 -0.010 0.000 3.869 14 V HA 0.267 4.388 4.120 0.000 0.000 0.310 14 V C 1.810 177.902 176.094 -0.003 0.000 1.641 14 V CA 0.476 62.769 62.300 -0.013 0.000 1.269 14 V CB 0.136 31.926 31.823 -0.054 0.000 0.997 14 V HN 1.098 nan 8.190 nan 0.000 0.435 15 G N 1.409 110.208 108.800 -0.000 0.000 2.421 15 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 15 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 15 G C 1.036 175.977 174.900 0.069 0.000 1.143 15 G CA 1.351 46.455 45.100 0.006 0.000 0.784 15 G HN 0.681 nan 8.290 nan 0.000 0.541 16 D N 1.518 121.961 120.400 0.072 0.000 2.091 16 D HA -0.074 4.566 4.640 0.000 0.000 0.199 16 D C 1.907 178.292 176.300 0.141 0.000 0.980 16 D CA 0.824 54.881 54.000 0.095 0.000 0.831 16 D CB -0.620 40.219 40.800 0.064 0.000 0.987 16 D HN 0.164 nan 8.370 nan 0.000 0.460 17 K N -0.021 120.456 120.400 0.128 0.000 2.588 17 K HA -0.116 4.204 4.320 0.000 0.000 0.196 17 K C 1.428 178.188 176.600 0.267 0.000 1.044 17 K CA 0.659 57.039 56.287 0.155 0.000 0.934 17 K CB -0.472 32.097 32.500 0.115 0.000 0.773 17 K HN 0.462 nan 8.250 nan 0.000 0.489 18 W N 1.517 122.852 121.300 0.059 0.000 2.316 18 W HA -0.299 4.361 4.660 0.000 0.000 0.324 18 W C 1.402 178.008 176.519 0.145 0.000 1.196 18 W CA 1.498 58.904 57.345 0.101 0.000 1.232 18 W CB -0.205 29.312 29.460 0.096 0.000 1.191 18 W HN 0.109 nan 8.180 nan 0.000 0.453 19 E N 0.543 120.798 120.200 0.092 0.000 2.108 19 E HA -0.276 4.074 4.350 0.000 0.000 0.203 19 E C 2.198 178.726 176.600 -0.121 0.000 1.022 19 E CA 2.651 58.972 56.400 -0.132 0.000 0.823 19 E CB -0.674 29.037 29.700 0.019 0.000 0.744 19 E HN 0.135 nan 8.360 nan 0.000 0.456 20 S N 0.123 115.822 115.700 -0.003 0.000 2.368 20 S HA -0.266 4.204 4.470 0.000 0.000 0.226 20 S C 1.779 176.370 174.600 -0.016 0.000 1.044 20 S CA 1.684 59.885 58.200 0.002 0.000 1.062 20 S CB -0.590 62.641 63.200 0.051 0.000 0.931 20 S HN 0.403 nan 8.310 nan 0.000 0.440 21 Y N 1.864 122.094 120.300 -0.117 0.000 2.128 21 Y HA -0.175 4.376 4.550 0.000 0.000 0.284 21 Y C 2.054 177.801 175.900 -0.255 0.000 1.154 21 Y CA 1.292 59.308 58.100 -0.139 0.000 1.149 21 Y CB -0.615 37.802 38.460 -0.073 0.000 0.976 21 Y HN 0.097 nan 8.280 nan 0.000 0.505 22 L N 1.036 122.023 121.223 -0.394 0.000 2.189 22 L HA -0.261 4.079 4.340 0.000 0.000 0.214 22 L C 1.778 178.426 176.870 -0.369 0.000 1.097 22 L CA 1.891 56.409 54.840 -0.536 0.000 0.764 22 L CB -0.970 40.679 42.059 -0.684 0.000 0.900 22 L HN 0.325 nan 8.230 nan 0.000 0.436 23 N N -1.302 117.238 118.700 -0.267 0.000 2.305 23 N HA 0.036 4.776 4.740 0.000 0.000 0.179 23 N C 1.407 176.808 175.510 -0.182 0.000 1.019 23 N CA 0.541 53.480 53.050 -0.185 0.000 0.869 23 N CB -0.129 38.286 38.487 -0.121 0.000 1.000 23 N HN 0.198 nan 8.380 nan 0.000 0.431 24 L N 0.653 121.764 121.223 -0.186 0.000 2.784 24 L HA -0.028 4.312 4.340 0.000 0.000 0.247 24 L C 0.947 177.684 176.870 -0.222 0.000 1.162 24 L CA 0.449 55.192 54.840 -0.162 0.000 0.881 24 L CB -0.399 41.588 42.059 -0.120 0.000 1.032 24 L HN 0.237 nan 8.230 nan 0.000 0.446 25 L N -2.608 118.449 121.223 -0.276 0.000 2.666 25 L HA 0.069 4.410 4.340 0.000 0.000 0.184 25 L C 2.295 179.052 176.870 -0.189 0.000 1.092 25 L CA -0.042 54.631 54.840 -0.278 0.000 0.857 25 L CB -0.360 41.446 42.059 -0.421 0.000 1.281 25 L HN 0.045 nan 8.230 nan 0.000 0.489 26 Q N 0.862 120.550 119.800 -0.186 0.000 1.941 26 Q HA -0.219 4.121 4.340 0.000 0.000 0.201 26 Q C 1.845 177.785 176.000 -0.101 0.000 0.982 26 Q CA 2.067 57.791 55.803 -0.131 0.000 0.839 26 Q CB 0.075 28.736 28.738 -0.128 0.000 0.904 26 Q HN 0.391 nan 8.270 nan 0.000 0.427 27 E N 0.254 120.395 120.200 -0.099 0.000 2.005 27 E HA -0.150 4.200 4.350 0.000 0.000 0.191 27 E C 0.681 177.239 176.600 -0.070 0.000 0.987 27 E CA 1.139 57.495 56.400 -0.074 0.000 0.814 27 E CB -0.010 29.650 29.700 -0.067 0.000 0.772 27 E HN 0.179 nan 8.360 nan 0.000 0.453 28 D N 1.371 121.724 120.400 -0.077 0.000 2.387 28 D HA -0.053 4.587 4.640 0.000 0.000 0.257 28 D C -0.615 175.643 176.300 -0.070 0.000 1.198 28 D CA 0.418 54.378 54.000 -0.067 0.000 0.945 28 D CB -0.530 40.230 40.800 -0.067 0.000 0.907 28 D HN 0.270 nan 8.370 nan 0.000 0.518 29 E N -0.134 120.021 120.200 -0.075 0.000 1.898 29 E HA -0.238 4.112 4.350 0.000 0.000 0.181 29 E C -0.081 176.478 176.600 -0.068 0.000 1.307 29 E CA 0.081 56.438 56.400 -0.070 0.000 0.652 29 E CB -0.813 28.856 29.700 -0.052 0.000 1.036 29 E HN 0.503 nan 8.360 nan 0.000 0.302 30 L N 0.984 122.156 121.223 -0.086 0.000 2.365 30 L HA 0.297 4.637 4.340 0.000 0.000 0.267 30 L C 0.261 177.081 176.870 -0.083 0.000 1.033 30 L CA -0.972 53.823 54.840 -0.075 0.000 0.802 30 L CB 0.942 42.956 42.059 -0.076 0.000 1.267 30 L HN 0.128 nan 8.230 nan 0.000 0.457 31 D N 0.430 120.797 120.400 -0.054 0.000 2.177 31 D HA 0.086 4.726 4.640 0.000 0.000 0.247 31 D C 0.435 176.720 176.300 -0.025 0.000 1.063 31 D CA -0.395 53.581 54.000 -0.039 0.000 0.867 31 D CB 1.621 42.412 40.800 -0.016 0.000 1.168 31 D HN 0.468 nan 8.370 nan 0.000 0.445 32 E N 2.298 122.492 120.200 -0.009 0.000 2.048 32 E HA -0.174 4.177 4.350 0.000 0.000 0.202 32 E C 2.186 178.856 176.600 0.116 0.000 1.021 32 E CA 1.933 58.386 56.400 0.088 0.000 0.825 32 E CB -0.914 28.885 29.700 0.165 0.000 0.756 32 E HN 0.756 nan 8.360 nan 0.000 0.454 33 G N 0.045 108.890 108.800 0.075 0.000 2.728 33 G HA2 -0.417 3.543 3.960 0.000 0.000 0.224 33 G HA3 -0.417 3.543 3.960 0.000 0.000 0.224 33 G C 1.676 176.612 174.900 0.060 0.000 1.139 33 G CA 2.465 47.601 45.100 0.059 0.000 0.761 33 G HN 0.473 nan 8.290 nan 0.000 0.621 34 T N -0.722 113.861 114.554 0.048 0.000 3.034 34 T HA 0.498 4.848 4.350 0.000 0.000 0.248 34 T C 2.610 177.344 174.700 0.056 0.000 1.040 34 T CA 1.083 63.209 62.100 0.043 0.000 1.107 34 T CB -0.160 68.721 68.868 0.022 0.000 0.932 34 T HN 0.498 nan 8.240 nan 0.000 0.474 35 A N 2.049 124.901 122.820 0.052 0.000 2.009 35 A HA -0.101 4.220 4.320 0.000 0.000 0.222 35 A C 2.237 179.909 177.584 0.147 0.000 1.175 35 A CA 1.576 53.644 52.037 0.053 0.000 0.651 35 A CB -1.071 17.908 19.000 -0.036 0.000 0.815 35 A HN 0.539 nan 8.150 nan 0.000 0.459 36 L N -1.166 120.168 121.223 0.186 0.000 2.049 36 L HA -0.099 4.241 4.340 0.000 0.000 0.203 36 L C 2.805 179.731 176.870 0.093 0.000 1.074 36 L CA 1.316 56.253 54.840 0.161 0.000 0.749 36 L CB -0.680 41.458 42.059 0.131 0.000 0.907 36 L HN 0.305 nan 8.230 nan 0.000 0.439 37 S N -0.129 115.614 115.700 0.073 0.000 2.420 37 S HA -0.267 4.203 4.470 0.000 0.000 0.237 37 S C 1.950 176.578 174.600 0.047 0.000 1.023 37 S CA 1.660 59.891 58.200 0.052 0.000 0.991 37 S CB -0.395 62.830 63.200 0.041 0.000 0.792 37 S HN 0.319 nan 8.310 nan 0.000 0.488 38 R N 1.407 121.938 120.500 0.052 0.000 2.070 38 R HA 0.009 4.349 4.340 0.000 0.000 0.233 38 R C 1.745 178.073 176.300 0.047 0.000 1.137 38 R CA 1.339 57.464 56.100 0.042 0.000 0.945 38 R CB -0.511 29.813 30.300 0.039 0.000 0.845 38 R HN 0.357 nan 8.270 nan 0.000 0.430 39 L N 0.031 121.294 121.223 0.067 0.000 2.633 39 L HA 0.158 4.498 4.340 0.000 0.000 0.235 39 L C 1.358 178.257 176.870 0.050 0.000 1.163 39 L CA 0.760 55.640 54.840 0.067 0.000 0.859 39 L CB -0.094 42.024 42.059 0.098 0.000 0.973 39 L HN 0.733 nan 8.230 nan 0.000 0.451 40 G N -0.200 108.626 108.800 0.044 0.000 2.176 40 G HA2 -0.278 3.682 3.960 0.000 0.000 0.253 40 G HA3 -0.278 3.682 3.960 0.000 0.000 0.253 40 G C 0.323 175.242 174.900 0.032 0.000 0.979 40 G CA -0.239 44.882 45.100 0.034 0.000 0.641 40 G HN 0.249 nan 8.290 nan 0.000 0.530 41 L N 1.477 122.722 121.223 0.037 0.000 2.536 41 L HA 0.228 4.569 4.340 0.000 0.000 0.282 41 L C 1.685 178.580 176.870 0.041 0.000 1.174 41 L CA 0.235 55.093 54.840 0.030 0.000 0.989 41 L CB 0.357 42.431 42.059 0.025 0.000 1.311 41 L HN 0.330 nan 8.230 nan 0.000 0.455 42 K N 3.603 124.026 120.400 0.039 0.000 1.997 42 K HA -0.034 4.286 4.320 0.000 0.000 0.219 42 K C 0.915 177.564 176.600 0.082 0.000 1.023 42 K CA 0.120 56.439 56.287 0.052 0.000 1.003 42 K CB 0.157 32.684 32.500 0.043 0.000 0.842 42 K HN 0.453 nan 8.250 nan 0.000 0.445 43 R N 1.819 122.374 120.500 0.093 0.000 2.623 43 R HA -0.102 4.238 4.340 0.000 0.000 0.271 43 R C 1.256 177.665 176.300 0.181 0.000 1.043 43 R CA 0.545 56.753 56.100 0.180 0.000 1.083 43 R CB -1.157 29.196 30.300 0.088 0.000 0.974 43 R HN 0.711 nan 8.270 nan 0.000 0.436 44 Y N 0.587 120.886 120.300 -0.002 0.000 2.173 44 Y HA -0.378 4.172 4.550 0.000 0.000 0.282 44 Y C 2.346 178.236 175.900 -0.017 0.000 1.192 44 Y CA 1.120 59.216 58.100 -0.007 0.000 1.176 44 Y CB -1.426 37.033 38.460 -0.001 0.000 0.969 44 Y HN 0.669 nan 8.280 nan 0.000 0.519 45 C N 0.243 119.424 119.300 -0.197 0.000 2.391 45 C HA -0.260 4.200 4.460 0.000 0.000 0.276 45 C C 2.524 177.460 174.990 -0.089 0.000 1.217 45 C CA 0.476 59.392 59.018 -0.170 0.000 1.766 45 C CB -1.909 25.701 27.740 -0.217 0.000 2.046 45 C HN 0.779 nan 8.230 nan 0.000 0.475 46 C N 0.172 119.435 119.300 -0.061 0.000 2.519 46 C HA 0.108 4.568 4.460 0.000 0.000 0.281 46 C C 3.017 177.980 174.990 -0.045 0.000 1.331 46 C CA 0.476 59.458 59.018 -0.060 0.000 1.725 46 C CB -1.192 26.526 27.740 -0.037 0.000 2.079 46 C HN 0.610 nan 8.230 nan 0.000 0.496 47 R N 1.903 122.407 120.500 0.007 0.000 2.097 47 R HA -0.213 4.127 4.340 0.000 0.000 0.236 47 R C 2.394 178.688 176.300 -0.010 0.000 1.135 47 R CA 2.292 58.402 56.100 0.017 0.000 0.934 47 R CB -0.507 29.838 30.300 0.075 0.000 0.846 47 R HN 0.607 nan 8.270 nan 0.000 0.431 48 R N 0.583 121.093 120.500 0.017 0.000 2.154 48 R HA -0.202 4.138 4.340 0.000 0.000 0.248 48 R C 1.966 178.226 176.300 -0.066 0.000 1.155 48 R CA 2.020 58.120 56.100 -0.001 0.000 0.979 48 R CB -0.739 29.576 30.300 0.025 0.000 0.869 48 R HN 0.132 nan 8.270 nan 0.000 0.452 49 M N 0.437 119.963 119.600 -0.123 0.000 2.065 49 M HA -0.047 4.433 4.480 0.000 0.000 0.259 49 M C 1.876 178.078 176.300 -0.163 0.000 1.071 49 M CA 1.682 56.853 55.300 -0.216 0.000 1.109 49 M CB -0.205 32.237 32.600 -0.263 0.000 1.313 49 M HN 0.224 nan 8.290 nan 0.000 0.408 50 I N -0.596 119.888 120.570 -0.143 0.000 2.193 50 I HA -0.198 3.972 4.170 0.000 0.000 0.240 50 I C 2.307 178.329 176.117 -0.158 0.000 1.084 50 I CA 0.905 62.111 61.300 -0.157 0.000 1.365 50 I CB -1.705 36.121 38.000 -0.291 0.000 1.064 50 I HN 0.326 nan 8.210 nan 0.000 0.410 51 L N 1.044 122.174 121.223 -0.155 0.000 2.089 51 L HA -0.242 4.098 4.340 0.000 0.000 0.213 51 L C 2.175 179.064 176.870 0.031 0.000 1.079 51 L CA 2.301 57.116 54.840 -0.042 0.000 0.758 51 L CB -1.167 40.897 42.059 0.008 0.000 0.891 51 L HN 0.254 nan 8.230 nan 0.000 0.433 52 T N -2.497 112.065 114.554 0.013 0.000 3.039 52 T HA 0.009 4.359 4.350 0.000 0.000 0.250 52 T C 0.763 175.490 174.700 0.046 0.000 1.052 52 T CA 0.053 62.172 62.100 0.032 0.000 1.125 52 T CB -0.478 68.399 68.868 0.015 0.000 0.908 52 T HN 0.525 nan 8.240 nan 0.000 0.473 53 H N 1.611 120.631 119.070 -0.083 0.000 3.152 53 H HA 0.065 4.621 4.556 0.000 0.000 0.319 53 H C -1.044 174.241 175.328 -0.071 0.000 0.994 53 H CA 0.267 56.233 56.048 -0.136 0.000 1.370 53 H CB 0.328 29.911 29.762 -0.298 0.000 1.322 53 H HN -0.005 nan 8.280 nan 0.000 0.590 54 V N 6.067 125.729 119.914 -0.421 0.000 2.284 54 V HA -0.043 4.077 4.120 0.000 0.000 0.274 54 V C 0.126 175.831 176.094 -0.649 0.000 1.023 54 V CA -0.474 61.580 62.300 -0.409 0.000 0.808 54 V CB 0.983 32.739 31.823 -0.112 0.000 1.035 54 V HN 0.805 nan 8.190 nan 0.000 0.445 55 D N 3.992 123.896 120.400 -0.827 0.000 2.736 55 D HA 0.107 4.747 4.640 0.000 0.000 0.228 55 D C 1.401 177.656 176.300 -0.075 0.000 1.077 55 D CA 0.295 54.050 54.000 -0.408 0.000 1.096 55 D CB 0.065 40.773 40.800 -0.153 0.000 1.138 55 D HN 0.533 nan 8.370 nan 0.000 0.461 56 L N 1.291 122.485 121.223 -0.048 0.000 2.079 56 L HA -0.194 4.146 4.340 0.000 0.000 0.210 56 L C 2.443 179.282 176.870 -0.051 0.000 1.081 56 L CA 0.712 55.479 54.840 -0.121 0.000 0.752 56 L CB -0.523 41.436 42.059 -0.168 0.000 0.896 56 L HN 0.489 nan 8.230 nan 0.000 0.433 57 I N -0.037 120.711 120.570 0.297 0.000 2.191 57 I HA -0.432 3.738 4.170 0.000 0.000 0.248 57 I C 2.574 178.877 176.117 0.310 0.000 1.061 57 I CA 1.648 63.250 61.300 0.504 0.000 1.329 57 I CB -0.049 38.123 38.000 0.286 0.000 1.024 57 I HN 0.385 nan 8.210 nan 0.000 0.423 58 E N 1.323 121.619 120.200 0.160 0.000 2.012 58 E HA -0.278 4.072 4.350 0.000 0.000 0.197 58 E C 2.073 178.719 176.600 0.076 0.000 1.007 58 E CA 1.924 58.394 56.400 0.116 0.000 0.816 58 E CB -0.487 29.266 29.700 0.089 0.000 0.762 58 E HN 0.634 nan 8.360 nan 0.000 0.451 59 K N -0.014 120.370 120.400 -0.027 0.000 2.228 59 K HA -0.176 4.144 4.320 0.000 0.000 0.205 59 K C 2.148 178.754 176.600 0.011 0.000 1.045 59 K CA 1.301 57.532 56.287 -0.095 0.000 0.931 59 K CB -0.344 32.034 32.500 -0.202 0.000 0.727 59 K HN 0.044 nan 8.250 nan 0.000 0.458 60 F N 1.037 121.087 119.950 0.166 0.000 2.128 60 F HA -0.050 4.477 4.527 0.000 0.000 0.295 60 F C 2.128 178.108 175.800 0.300 0.000 1.100 60 F CA 0.825 58.991 58.000 0.277 0.000 1.260 60 F CB -0.647 38.442 39.000 0.148 0.000 1.009 60 F HN -0.128 nan 8.300 nan 0.000 0.476 61 L N -0.432 121.011 121.223 0.367 0.000 2.127 61 L HA -0.182 4.158 4.340 0.000 0.000 0.211 61 L C 1.764 178.731 176.870 0.162 0.000 1.089 61 L CA 0.966 55.942 54.840 0.227 0.000 0.757 61 L CB -0.487 41.666 42.059 0.158 0.000 0.899 61 L HN -0.019 nan 8.230 nan 0.000 0.434 62 R N -0.970 119.579 120.500 0.082 0.000 4.624 62 R HA -0.039 4.301 4.340 0.000 0.000 0.214 62 R C 0.376 176.556 176.300 -0.200 0.000 2.026 62 R CA 0.154 56.218 56.100 -0.059 0.000 1.676 62 R CB -0.069 30.154 30.300 -0.129 0.000 1.291 62 R HN 0.289 nan 8.270 nan 0.000 0.739 63 Y N -1.669 118.670 120.300 0.065 0.000 2.972 63 Y HA 0.252 4.802 4.550 0.000 0.000 0.211 63 Y C 1.288 177.214 175.900 0.044 0.000 0.969 63 Y CA 0.034 58.169 58.100 0.059 0.000 1.574 63 Y CB 0.465 38.974 38.460 0.082 0.000 1.364 63 Y HN 0.250 nan 8.280 nan 0.000 0.467 64 N N -1.618 117.223 118.700 0.234 0.000 2.603 64 N HA 0.089 4.829 4.740 0.000 0.000 0.383 64 N C -2.430 173.134 175.510 0.090 0.000 0.834 64 N CA 0.221 53.350 53.050 0.131 0.000 1.943 64 N CB -0.785 37.777 38.487 0.124 0.000 0.797 64 N HN 0.161 nan 8.380 nan 0.000 1.929 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.126 63.100 0.044 0.000 0.000 65 P CB 0.000 31.718 31.700 0.030 0.000 0.000