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 1utd_1_H DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG K 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 5 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.726 174.700 0.043 0.000 0.000 5 T CA 0.000 62.120 62.100 0.034 0.000 0.000 5 T CB 0.000 68.881 68.868 0.022 0.000 0.000 6 N N 1.158 119.889 118.700 0.052 0.000 2.353 6 N HA 0.151 4.892 4.740 0.001 0.000 0.185 6 N C 0.475 176.041 175.510 0.093 0.000 1.098 6 N CA 0.098 53.186 53.050 0.063 0.000 0.872 6 N CB 0.373 38.890 38.487 0.050 0.000 0.970 6 N HN 0.522 nan 8.380 nan 0.000 0.467 7 S N 0.827 116.594 115.700 0.112 0.000 2.563 7 S HA -0.045 4.425 4.470 0.001 0.000 0.269 7 S C 0.261 174.981 174.600 0.200 0.000 1.364 7 S CA -0.097 58.196 58.200 0.155 0.000 1.010 7 S CB 0.673 63.990 63.200 0.196 0.000 0.877 7 S HN 0.207 nan 8.310 nan 0.000 0.549 8 D N 0.370 120.897 120.400 0.212 0.000 2.361 8 D HA 0.384 5.025 4.640 0.001 0.000 0.239 8 D C -0.293 176.127 176.300 0.200 0.000 1.200 8 D CA 0.328 54.432 54.000 0.174 0.000 0.915 8 D CB 0.423 41.280 40.800 0.095 0.000 1.170 8 D HN 0.376 nan 8.370 nan 0.000 0.444 9 F N -1.494 118.442 119.950 -0.024 0.000 2.650 9 F HA 0.657 5.185 4.527 0.001 0.000 0.320 9 F C -1.286 174.429 175.800 -0.143 0.000 1.091 9 F CA -1.043 56.877 58.000 -0.133 0.000 0.962 9 F CB 0.836 39.784 39.000 -0.085 0.000 1.363 9 F HN 0.006 nan 8.300 nan 0.000 0.482 10 V N 1.950 121.830 119.914 -0.057 0.000 2.680 10 V HA 0.617 4.738 4.120 0.001 0.000 0.309 10 V C -0.791 175.362 176.094 0.097 0.000 1.052 10 V CA -0.934 61.305 62.300 -0.102 0.000 0.908 10 V CB 1.850 33.573 31.823 -0.167 0.000 1.001 10 V HN 0.778 nan 8.190 nan 0.000 0.431 11 V N 5.479 125.442 119.914 0.080 0.000 2.398 11 V HA 0.543 4.664 4.120 0.001 0.000 0.286 11 V C -0.561 175.574 176.094 0.068 0.000 1.026 11 V CA -0.344 62.030 62.300 0.124 0.000 0.868 11 V CB 1.490 33.411 31.823 0.163 0.000 0.982 11 V HN 0.681 nan 8.190 nan 0.000 0.443 12 I N 4.925 125.531 120.570 0.059 0.000 2.418 12 I HA 0.459 4.630 4.170 0.001 0.000 0.287 12 I C -0.170 175.985 176.117 0.063 0.000 1.008 12 I CA -0.281 61.050 61.300 0.050 0.000 1.104 12 I CB 1.658 39.668 38.000 0.018 0.000 1.264 12 I HN 0.468 nan 8.210 nan 0.000 0.438 13 K N 5.432 125.890 120.400 0.097 0.000 2.265 13 K HA 0.787 5.108 4.320 0.001 0.000 0.267 13 K C -0.441 176.199 176.600 0.067 0.000 0.994 13 K CA -0.610 55.723 56.287 0.077 0.000 0.860 13 K CB 1.299 33.848 32.500 0.082 0.000 1.099 13 K HN 0.754 nan 8.250 nan 0.000 0.448 14 A N 5.250 128.091 122.820 0.035 0.000 2.492 14 A HA 0.175 4.495 4.320 0.001 0.000 0.254 14 A C 0.595 178.193 177.584 0.023 0.000 1.091 14 A CA -0.184 51.868 52.037 0.025 0.000 0.768 14 A CB -0.079 18.927 19.000 0.009 0.000 1.028 14 A HN 0.931 nan 8.150 nan 0.000 0.498 15 L N 1.615 122.856 121.223 0.030 0.000 2.607 15 L HA 0.205 4.545 4.340 0.001 0.000 0.228 15 L C 0.768 177.645 176.870 0.011 0.000 1.123 15 L CA 0.295 55.148 54.840 0.022 0.000 0.890 15 L CB -0.510 41.572 42.059 0.039 0.000 1.103 15 L HN 0.946 nan 8.230 nan 0.000 0.468 16 E N -2.497 117.708 120.200 0.008 0.000 2.423 16 E HA 0.272 4.622 4.350 0.001 0.000 0.280 16 E C -1.516 175.084 176.600 -0.001 0.000 1.030 16 E CA -1.016 55.386 56.400 0.003 0.000 0.812 16 E CB 0.927 30.629 29.700 0.003 0.000 1.313 16 E HN -0.228 nan 8.360 nan 0.000 0.456 17 D N 0.080 120.478 120.400 -0.003 0.000 2.400 17 D HA 0.304 4.944 4.640 0.001 0.000 0.238 17 D C 1.066 177.360 176.300 -0.010 0.000 1.157 17 D CA 1.981 55.977 54.000 -0.006 0.000 0.889 17 D CB 0.864 41.660 40.800 -0.006 0.000 1.199 17 D HN 0.869 nan 8.370 nan 0.000 0.436 18 G N 0.271 109.063 108.800 -0.014 0.000 2.143 18 G HA2 -0.255 3.706 3.960 0.001 0.000 0.248 18 G HA3 -0.255 3.706 3.960 0.001 0.000 0.248 18 G C 0.350 175.234 174.900 -0.026 0.000 0.991 18 G CA 0.142 45.229 45.100 -0.020 0.000 0.689 18 G HN 0.491 nan 8.290 nan 0.000 0.522 19 V N 1.305 121.205 119.914 -0.023 0.000 2.673 19 V HA 0.170 4.291 4.120 0.001 0.000 0.303 19 V C 0.582 176.648 176.094 -0.047 0.000 1.046 19 V CA 0.015 62.298 62.300 -0.028 0.000 1.126 19 V CB 0.992 32.806 31.823 -0.016 0.000 0.934 19 V HN 0.429 nan 8.190 nan 0.000 0.487 20 N N 3.385 122.045 118.700 -0.067 0.000 2.392 20 N HA 0.392 5.133 4.740 0.001 0.000 0.283 20 N C -0.925 174.517 175.510 -0.114 0.000 1.003 20 N CA -0.382 52.606 53.050 -0.104 0.000 0.892 20 N CB 2.189 40.595 38.487 -0.136 0.000 1.193 20 N HN 0.375 nan 8.380 nan 0.000 0.487 21 V N 4.196 124.045 119.914 -0.109 0.000 2.350 21 V HA 0.445 4.566 4.120 0.001 0.000 0.276 21 V C 0.352 176.351 176.094 -0.159 0.000 1.028 21 V CA -0.519 61.718 62.300 -0.106 0.000 0.860 21 V CB 0.651 32.442 31.823 -0.053 0.000 0.990 21 V HN 0.473 nan 8.190 nan 0.000 0.453 22 I N 4.022 124.460 120.570 -0.220 0.000 2.406 22 I HA 0.580 4.750 4.170 0.001 0.000 0.290 22 I C 0.803 176.773 176.117 -0.245 0.000 0.999 22 I CA -0.372 60.720 61.300 -0.347 0.000 1.124 22 I CB 1.845 39.440 38.000 -0.675 0.000 1.289 22 I HN 0.672 nan 8.210 nan 0.000 0.441 23 G N 6.641 115.287 108.800 -0.258 0.000 2.325 23 G HA2 0.593 4.554 3.960 0.001 0.000 0.298 23 G HA3 0.593 4.554 3.960 0.001 0.000 0.298 23 G C -0.763 174.013 174.900 -0.207 0.000 1.134 23 G CA -0.389 44.583 45.100 -0.214 0.000 0.876 23 G HN 0.290 nan 8.290 nan 0.000 0.452 24 L N 2.075 123.379 121.223 0.134 0.000 2.312 24 L HA 0.357 4.697 4.340 0.001 0.000 0.281 24 L C 1.305 178.395 176.870 0.367 0.000 1.070 24 L CA -0.472 54.541 54.840 0.287 0.000 0.805 24 L CB 1.407 43.635 42.059 0.281 0.000 1.174 24 L HN 0.651 nan 8.230 nan 0.000 0.434 25 T N 0.349 115.138 114.554 0.391 0.000 2.928 25 T HA 0.210 4.560 4.350 0.001 0.000 0.305 25 T C 0.343 175.151 174.700 0.181 0.000 1.035 25 T CA -0.655 61.640 62.100 0.324 0.000 1.145 25 T CB 0.394 69.401 68.868 0.233 0.000 0.963 25 T HN 0.573 nan 8.240 nan 0.000 0.545 26 R N 1.596 122.172 120.500 0.127 0.000 2.543 26 R HA 0.517 4.857 4.340 0.001 0.000 0.277 26 R C 0.717 177.032 176.300 0.024 0.000 1.074 26 R CA 0.910 57.042 56.100 0.054 0.000 1.076 26 R CB -0.289 30.014 30.300 0.005 0.000 0.993 26 R HN 1.208 nan 8.270 nan 0.000 0.459 27 G N 1.010 109.817 108.800 0.013 0.000 2.343 27 G HA2 0.013 3.973 3.960 0.001 0.000 0.465 27 G HA3 0.013 3.973 3.960 0.001 0.000 0.465 27 G C 0.131 175.036 174.900 0.009 0.000 1.282 27 G CA -0.216 44.886 45.100 0.004 0.000 0.996 27 G HN 0.715 nan 8.290 nan 0.000 0.521 28 A N -0.929 121.894 122.820 0.005 0.000 1.978 28 A HA 0.131 4.451 4.320 0.001 0.000 0.220 28 A C 1.074 178.664 177.584 0.009 0.000 1.170 28 A CA 2.395 54.435 52.037 0.004 0.000 0.636 28 A CB -0.325 18.676 19.000 0.002 0.000 0.810 28 A HN 0.711 nan 8.150 nan 0.000 0.448 29 D N -0.336 120.073 120.400 0.016 0.000 2.175 29 D HA 0.398 5.038 4.640 0.001 0.000 0.248 29 D C -1.033 175.285 176.300 0.030 0.000 1.047 29 D CA 0.231 54.242 54.000 0.018 0.000 0.883 29 D CB 1.108 41.921 40.800 0.022 0.000 1.180 29 D HN 0.073 nan 8.370 nan 0.000 0.438 30 T N 3.911 118.474 114.554 0.016 0.000 2.833 30 T HA 0.508 4.859 4.350 0.001 0.000 0.297 30 T C -0.153 174.535 174.700 -0.021 0.000 1.015 30 T CA -0.814 61.300 62.100 0.023 0.000 0.963 30 T CB 1.083 69.960 68.868 0.015 0.000 0.955 30 T HN 0.476 nan 8.240 nan 0.000 0.449 31 R N 1.017 121.529 120.500 0.020 0.000 2.716 31 R HA 0.642 4.983 4.340 0.001 0.000 0.271 31 R C -1.671 174.704 176.300 0.125 0.000 1.028 31 R CA -1.048 55.018 56.100 -0.057 0.000 0.883 31 R CB 0.698 30.988 30.300 -0.018 0.000 1.250 31 R HN 0.189 nan 8.270 nan 0.000 0.465 32 F N 2.397 122.367 119.950 0.034 0.000 2.467 32 F HA 0.225 4.753 4.527 0.001 0.000 0.362 32 F C 1.294 177.106 175.800 0.021 0.000 1.090 32 F CA -0.557 57.432 58.000 -0.019 0.000 1.202 32 F CB 0.708 39.684 39.000 -0.039 0.000 1.113 32 F HN 0.801 nan 8.300 nan 0.000 0.541 33 H N -0.831 118.399 119.070 0.267 0.000 2.750 33 H HA 0.276 4.832 4.556 0.001 0.000 0.263 33 H C -0.293 175.163 175.328 0.214 0.000 0.964 33 H CA 0.109 56.273 56.048 0.193 0.000 1.205 33 H CB 0.188 30.047 29.762 0.162 0.000 1.454 33 H HN 0.583 nan 8.280 nan 0.000 0.503 34 H N -0.386 118.559 119.070 -0.208 0.000 3.112 34 H HA 0.494 5.050 4.556 0.001 0.000 0.347 34 H C -1.698 173.529 175.328 -0.168 0.000 1.188 34 H CA -0.697 55.298 56.048 -0.089 0.000 1.240 34 H CB 2.002 31.775 29.762 0.018 0.000 1.920 34 H HN 0.156 nan 8.280 nan 0.000 0.535 35 S N 3.244 118.484 115.700 -0.768 0.000 2.659 35 S HA 0.344 4.814 4.470 0.001 0.000 0.312 35 S C -1.126 173.068 174.600 -0.677 0.000 1.114 35 S CA -0.699 57.165 58.200 -0.560 0.000 1.063 35 S CB 0.896 63.888 63.200 -0.347 0.000 0.996 35 S HN 0.630 nan 8.310 nan 0.000 0.478 36 E N 3.794 123.780 120.200 -0.356 0.000 2.146 36 E HA 0.340 4.691 4.350 0.001 0.000 0.282 36 E C -0.851 175.694 176.600 -0.091 0.000 0.989 36 E CA -0.361 55.968 56.400 -0.119 0.000 0.799 36 E CB 0.672 30.438 29.700 0.111 0.000 1.088 36 E HN 0.510 nan 8.360 nan 0.000 0.397 37 K N 4.447 124.805 120.400 -0.071 0.000 2.258 37 K HA 0.339 4.660 4.320 0.001 0.000 0.284 37 K C -0.524 176.062 176.600 -0.024 0.000 1.051 37 K CA -0.338 55.918 56.287 -0.052 0.000 0.923 37 K CB 0.714 33.185 32.500 -0.048 0.000 1.046 37 K HN 0.491 nan 8.250 nan 0.000 0.474 38 L N 3.104 124.314 121.223 -0.022 0.000 2.313 38 L HA 0.352 4.692 4.340 0.001 0.000 0.283 38 L C -0.209 176.655 176.870 -0.010 0.000 1.013 38 L CA -1.125 53.709 54.840 -0.011 0.000 0.816 38 L CB 1.329 43.385 42.059 -0.006 0.000 1.236 38 L HN 0.498 nan 8.230 nan 0.000 0.419 39 D N 1.841 122.237 120.400 -0.007 0.000 2.383 39 D HA 0.113 4.754 4.640 0.001 0.000 0.248 39 D C 0.084 176.382 176.300 -0.004 0.000 1.170 39 D CA -0.431 53.565 54.000 -0.006 0.000 0.977 39 D CB 1.039 41.835 40.800 -0.006 0.000 1.120 39 D HN 0.316 nan 8.370 nan 0.000 0.481 40 K N -0.021 120.377 120.400 -0.004 0.000 2.491 40 K HA 0.150 4.470 4.320 0.001 0.000 0.279 40 K C 0.912 177.509 176.600 -0.005 0.000 1.026 40 K CA 0.904 57.190 56.287 -0.003 0.000 1.070 40 K CB -0.133 32.365 32.500 -0.004 0.000 0.887 40 K HN 0.606 nan 8.250 nan 0.000 0.481 41 G N 2.925 111.722 108.800 -0.004 0.000 2.241 41 G HA2 -0.260 3.701 3.960 0.001 0.000 0.244 41 G HA3 -0.260 3.701 3.960 0.001 0.000 0.244 41 G C -0.249 174.648 174.900 -0.005 0.000 0.998 41 G CA 0.153 45.248 45.100 -0.009 0.000 0.621 41 G HN 0.686 nan 8.290 nan 0.000 0.519 42 E N -0.034 120.165 120.200 -0.002 0.000 2.383 42 E HA 0.475 4.826 4.350 0.001 0.000 0.264 42 E C -0.269 176.336 176.600 0.007 0.000 1.050 42 E CA -0.115 56.286 56.400 0.001 0.000 0.896 42 E CB 1.935 31.635 29.700 0.000 0.000 0.982 42 E HN 0.146 nan 8.360 nan 0.000 0.424 43 V N 3.439 123.358 119.914 0.008 0.000 2.487 43 V HA 0.256 4.377 4.120 0.001 0.000 0.298 43 V C -0.803 175.299 176.094 0.012 0.000 1.028 43 V CA -0.801 61.509 62.300 0.017 0.000 0.860 43 V CB 1.550 33.384 31.823 0.018 0.000 0.991 43 V HN 0.421 nan 8.190 nan 0.000 0.427 44 L N 6.597 127.830 121.223 0.018 0.000 2.322 44 L HA 0.722 5.063 4.340 0.001 0.000 0.281 44 L C -0.805 176.078 176.870 0.022 0.000 1.014 44 L CA 0.058 54.905 54.840 0.011 0.000 0.815 44 L CB 1.466 43.530 42.059 0.009 0.000 1.247 44 L HN 0.564 nan 8.230 nan 0.000 0.421 45 I N 5.336 125.910 120.570 0.006 0.000 2.382 45 I HA 0.738 4.908 4.170 0.001 0.000 0.286 45 I C -0.279 175.835 176.117 -0.005 0.000 1.002 45 I CA -0.176 61.139 61.300 0.023 0.000 1.135 45 I CB 1.692 39.657 38.000 -0.059 0.000 1.288 45 I HN 0.700 nan 8.210 nan 0.000 0.448 46 A N 5.900 128.737 122.820 0.029 0.000 2.374 46 A HA 0.710 5.030 4.320 0.001 0.000 0.305 46 A C -0.678 176.876 177.584 -0.050 0.000 1.053 46 A CA -0.635 51.386 52.037 -0.028 0.000 0.726 46 A CB 1.115 20.081 19.000 -0.056 0.000 1.229 46 A HN 0.659 nan 8.150 nan 0.000 0.431 47 Q N 0.603 120.379 119.800 -0.040 0.000 2.256 47 Q HA 0.485 4.825 4.340 0.001 0.000 0.232 47 Q C -1.126 174.780 176.000 -0.156 0.000 0.965 47 Q CA -0.349 55.436 55.803 -0.031 0.000 0.908 47 Q CB 1.025 29.798 28.738 0.058 0.000 1.209 47 Q HN 0.649 nan 8.270 nan 0.000 0.489 48 F N 0.925 120.932 119.950 0.095 0.000 2.429 48 F HA 0.200 4.728 4.527 0.001 0.000 0.348 48 F C 0.994 176.837 175.800 0.072 0.000 1.109 48 F CA 0.048 58.094 58.000 0.078 0.000 1.232 48 F CB 0.853 39.886 39.000 0.055 0.000 1.157 48 F HN 0.475 nan 8.300 nan 0.000 0.564 49 T N -1.903 112.813 114.554 0.270 0.000 2.804 49 T HA 0.263 4.614 4.350 0.001 0.000 0.290 49 T C 0.799 175.560 174.700 0.102 0.000 1.099 49 T CA -0.764 61.434 62.100 0.163 0.000 1.011 49 T CB 1.368 70.326 68.868 0.151 0.000 1.291 49 T HN 0.639 nan 8.240 nan 0.000 0.523 50 E N -0.263 119.960 120.200 0.037 0.000 2.187 50 E HA -0.283 4.068 4.350 0.001 0.000 0.199 50 E C 1.243 177.671 176.600 -0.287 0.000 1.004 50 E CA 1.843 58.169 56.400 -0.123 0.000 0.813 50 E CB -0.171 29.422 29.700 -0.178 0.000 0.736 50 E HN 0.752 nan 8.360 nan 0.000 0.468 51 H N -1.657 117.413 119.070 0.000 0.000 2.582 51 H HA 0.199 4.756 4.556 0.001 0.000 0.269 51 H C -0.224 175.116 175.328 0.021 0.000 0.962 51 H CA 0.815 56.822 56.048 -0.068 0.000 1.230 51 H CB 0.988 30.620 29.762 -0.217 0.000 1.445 51 H HN -0.109 nan 8.280 nan 0.000 0.528 52 T N 0.053 114.755 114.554 0.246 0.000 2.815 52 T HA 0.232 4.582 4.350 0.001 0.000 0.289 52 T C 0.495 175.411 174.700 0.360 0.000 1.000 52 T CA -0.439 61.884 62.100 0.373 0.000 0.958 52 T CB 1.330 70.439 68.868 0.402 0.000 0.944 52 T HN 0.289 nan 8.240 nan 0.000 0.442 53 S N 0.945 116.820 115.700 0.292 0.000 2.603 53 S HA 0.661 5.132 4.470 0.001 0.000 0.232 53 S C 0.407 175.090 174.600 0.138 0.000 1.016 53 S CA -0.372 57.927 58.200 0.165 0.000 0.976 53 S CB 0.460 63.684 63.200 0.040 0.000 0.921 53 S HN 0.892 nan 8.310 nan 0.000 0.516 54 A N 0.814 123.833 122.820 0.331 0.000 2.589 54 A HA 0.774 5.094 4.320 0.001 0.000 0.296 54 A C -1.528 176.251 177.584 0.325 0.000 1.062 54 A CA -0.713 51.523 52.037 0.332 0.000 0.686 54 A CB 0.984 20.089 19.000 0.176 0.000 1.282 54 A HN 0.378 nan 8.150 nan 0.000 0.404 55 I N 1.273 122.014 120.570 0.286 0.000 2.499 55 I HA 0.436 4.607 4.170 0.001 0.000 0.288 55 I C -0.294 175.861 176.117 0.063 0.000 1.048 55 I CA -0.436 60.935 61.300 0.118 0.000 1.062 55 I CB 2.324 40.337 38.000 0.023 0.000 1.238 55 I HN 0.685 nan 8.210 nan 0.000 0.426 56 K N 5.701 126.087 120.400 -0.024 0.000 2.244 56 K HA 0.744 5.064 4.320 0.001 0.000 0.260 56 K C -1.548 174.998 176.600 -0.090 0.000 0.951 56 K CA -0.541 55.717 56.287 -0.049 0.000 0.826 56 K CB 1.959 34.403 32.500 -0.093 0.000 1.108 56 K HN 0.398 nan 8.250 nan 0.000 0.433 57 V N 4.320 124.202 119.914 -0.054 0.000 2.448 57 V HA 0.495 4.615 4.120 0.001 0.000 0.295 57 V C -0.671 175.393 176.094 -0.050 0.000 1.025 57 V CA -0.856 61.410 62.300 -0.057 0.000 0.859 57 V CB 1.317 33.119 31.823 -0.034 0.000 0.988 57 V HN 0.851 nan 8.190 nan 0.000 0.431 58 R N 3.405 123.868 120.500 -0.061 0.000 2.561 58 R HA 0.868 5.208 4.340 0.001 0.000 0.297 58 R C -0.161 176.118 176.300 -0.035 0.000 0.969 58 R CA 0.525 56.597 56.100 -0.046 0.000 0.879 58 R CB 1.743 32.007 30.300 -0.060 0.000 1.178 58 R HN 1.454 nan 8.270 nan 0.000 0.445 59 G N 1.939 110.728 108.800 -0.019 0.000 2.603 59 G HA2 -0.120 3.840 3.960 0.001 0.000 0.686 59 G HA3 -0.120 3.840 3.960 0.001 0.000 0.686 59 G C -1.470 173.429 174.900 -0.001 0.000 1.286 59 G CA -0.571 44.523 45.100 -0.011 0.000 0.871 59 G HN 0.752 nan 8.290 nan 0.000 0.568 60 K N 0.275 120.679 120.400 0.006 0.000 2.349 60 K HA 0.619 4.940 4.320 0.001 0.000 0.289 60 K C 0.237 176.855 176.600 0.030 0.000 1.064 60 K CA 0.386 56.684 56.287 0.018 0.000 0.947 60 K CB 0.229 32.741 32.500 0.020 0.000 1.007 60 K HN 1.640 nan 8.250 nan 0.000 0.478 61 A N 4.309 127.155 122.820 0.043 0.000 2.594 61 A HA 0.312 4.633 4.320 0.001 0.000 0.295 61 A C -2.204 175.446 177.584 0.110 0.000 1.071 61 A CA -0.731 51.347 52.037 0.068 0.000 0.685 61 A CB 0.810 19.832 19.000 0.037 0.000 1.285 61 A HN 0.727 nan 8.150 nan 0.000 0.405 62 Y N 1.306 121.604 120.300 -0.002 0.000 2.335 62 Y HA 0.707 5.258 4.550 0.001 0.000 0.339 62 Y C -0.613 175.288 175.900 0.001 0.000 0.987 62 Y CA -0.310 57.790 58.100 0.001 0.000 1.140 62 Y CB 0.898 39.359 38.460 0.003 0.000 1.173 62 Y HN 0.534 nan 8.280 nan 0.000 0.486 63 I N 5.913 126.366 120.570 -0.195 0.000 2.465 63 I HA 0.340 4.510 4.170 0.001 0.000 0.291 63 I C -1.070 174.947 176.117 -0.166 0.000 1.014 63 I CA -0.700 60.539 61.300 -0.103 0.000 1.093 63 I CB 2.033 39.984 38.000 -0.082 0.000 1.267 63 I HN 0.517 nan 8.210 nan 0.000 0.431 64 Q N 4.410 124.173 119.800 -0.061 0.000 2.337 64 Q HA 0.660 5.000 4.340 0.001 0.000 0.266 64 Q C -0.481 175.452 176.000 -0.112 0.000 1.023 64 Q CA -0.817 54.943 55.803 -0.070 0.000 0.829 64 Q CB 2.622 31.365 28.738 0.010 0.000 1.306 64 Q HN 0.759 nan 8.270 nan 0.000 0.449 65 T N -2.537 111.931 114.554 -0.144 0.000 2.831 65 T HA 0.374 4.725 4.350 0.001 0.000 0.287 65 T C 0.651 175.199 174.700 -0.254 0.000 1.070 65 T CA -0.931 61.026 62.100 -0.237 0.000 1.010 65 T CB 1.393 70.140 68.868 -0.203 0.000 1.264 65 T HN 0.650 nan 8.240 nan 0.000 0.532 66 R N -0.535 119.746 120.500 -0.364 0.000 2.170 66 R HA -0.156 4.184 4.340 0.001 0.000 0.242 66 R C 1.437 177.639 176.300 -0.164 0.000 1.145 66 R CA 1.625 57.544 56.100 -0.301 0.000 0.984 66 R CB -0.392 29.676 30.300 -0.387 0.000 0.869 66 R HN 0.645 nan 8.270 nan 0.000 0.455 67 H N -1.467 117.569 119.070 -0.058 0.000 2.539 67 H HA 0.293 4.850 4.556 0.001 0.000 0.269 67 H C 1.050 176.352 175.328 -0.044 0.000 0.980 67 H CA 0.841 56.865 56.048 -0.041 0.000 1.152 67 H CB 0.742 30.485 29.762 -0.032 0.000 1.407 67 H HN 0.467 nan 8.280 nan 0.000 0.564 68 G N -0.276 108.540 108.800 0.026 0.000 2.318 68 G HA2 -0.126 3.835 3.960 0.001 0.000 0.367 68 G HA3 -0.126 3.835 3.960 0.001 0.000 0.367 68 G C -1.255 173.612 174.900 -0.056 0.000 1.260 68 G CA -0.392 44.703 45.100 -0.007 0.000 1.055 68 G HN 0.100 nan 8.290 nan 0.000 0.484 69 V N 0.536 120.398 119.914 -0.086 0.000 2.567 69 V HA 0.759 4.880 4.120 0.001 0.000 0.289 69 V C 0.404 176.381 176.094 -0.195 0.000 1.049 69 V CA 0.112 62.289 62.300 -0.204 0.000 0.969 69 V CB 1.296 32.967 31.823 -0.254 0.000 0.995 69 V HN 0.945 nan 8.190 nan 0.000 0.471 70 I N 2.528 122.943 120.570 -0.258 0.000 2.913 70 I HA 0.506 4.676 4.170 0.001 0.000 0.302 70 I C -0.886 175.098 176.117 -0.222 0.000 1.246 70 I CA -0.159 61.033 61.300 -0.180 0.000 1.010 70 I CB 2.467 40.413 38.000 -0.090 0.000 1.259 70 I HN 0.607 nan 8.210 nan 0.000 0.434 71 E N 3.555 123.675 120.200 -0.134 0.000 2.199 71 E HA 0.427 4.778 4.350 0.001 0.000 0.265 71 E C -1.121 175.458 176.600 -0.034 0.000 0.882 71 E CA -0.570 55.782 56.400 -0.081 0.000 0.759 71 E CB 1.873 31.553 29.700 -0.033 0.000 1.148 71 E HN 0.634 nan 8.360 nan 0.000 0.412 72 S N 2.623 118.312 115.700 -0.018 0.000 2.601 72 S HA 0.373 4.844 4.470 0.001 0.000 0.271 72 S C 0.008 174.611 174.600 0.005 0.000 1.305 72 S CA -0.745 57.451 58.200 -0.006 0.000 1.022 72 S CB 1.551 64.747 63.200 -0.007 0.000 0.940 72 S HN 0.419 nan 8.310 nan 0.000 0.525 73 E N 0.180 120.382 120.200 0.004 0.000 2.222 73 E HA 0.562 4.913 4.350 0.001 0.000 0.267 73 E C 0.378 176.981 176.600 0.005 0.000 0.884 73 E CA -0.815 55.590 56.400 0.008 0.000 0.764 73 E CB 1.845 31.550 29.700 0.009 0.000 1.169 73 E HN 0.800 nan 8.360 nan 0.000 0.413 74 G N 1.934 110.738 108.800 0.006 0.000 2.588 74 G HA2 0.400 4.360 3.960 0.001 0.000 0.281 74 G HA3 0.400 4.360 3.960 0.001 0.000 0.281 74 G C -0.385 174.517 174.900 0.003 0.000 1.236 74 G CA 0.367 45.468 45.100 0.003 0.000 0.969 74 G HN 0.738 nan 8.290 nan 0.000 0.504 75 K N 0.000 120.401 120.400 0.002 0.000 0.000 75 K HA 0.000 4.321 4.320 0.001 0.000 0.000 75 K CA 0.000 56.289 56.287 0.003 0.000 0.000 75 K CB 0.000 32.502 32.500 0.004 0.000 0.000 75 K HN 0.000 nan 8.250 nan 0.000 0.000