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 1c9s_1_Q DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 0.000 174.730 174.700 0.050 0.000 0.000 5 T CA 0.000 62.124 62.100 0.039 0.000 0.000 5 T CB 0.000 68.882 68.868 0.024 0.000 0.000 6 N N 1.285 120.019 118.700 0.057 0.000 2.389 6 N HA 0.314 5.058 4.740 0.007 0.000 0.260 6 N C -0.318 175.249 175.510 0.095 0.000 1.191 6 N CA -0.211 52.883 53.050 0.073 0.000 0.885 6 N CB 0.474 38.996 38.487 0.058 0.000 1.162 6 N HN 0.287 nan 8.380 nan 0.000 0.512 7 S N 0.004 115.772 115.700 0.113 0.000 2.608 7 S HA 0.055 4.530 4.470 0.007 0.000 0.261 7 S C 0.088 174.800 174.600 0.188 0.000 1.314 7 S CA -0.353 57.934 58.200 0.144 0.000 0.992 7 S CB 1.007 64.311 63.200 0.174 0.000 0.935 7 S HN 0.253 nan 8.310 nan 0.000 0.564 8 D N 0.539 121.050 120.400 0.184 0.000 2.362 8 D HA 0.343 4.987 4.640 0.007 0.000 0.238 8 D C -0.402 175.996 176.300 0.164 0.000 1.212 8 D CA 0.513 54.581 54.000 0.113 0.000 0.902 8 D CB 0.391 41.254 40.800 0.105 0.000 1.180 8 D HN 0.379 nan 8.370 nan 0.000 0.445 9 F N -1.287 118.660 119.950 -0.007 0.000 2.629 9 F HA 0.570 5.102 4.527 0.007 0.000 0.316 9 F C -0.874 174.850 175.800 -0.126 0.000 1.081 9 F CA -1.238 56.693 58.000 -0.115 0.000 0.954 9 F CB 0.760 39.708 39.000 -0.087 0.000 1.337 9 F HN 0.078 nan 8.300 nan 0.000 0.474 10 V N -0.096 119.824 119.914 0.010 0.000 2.715 10 V HA 0.872 4.996 4.120 0.007 0.000 0.310 10 V C -1.077 175.087 176.094 0.117 0.000 1.054 10 V CA -1.044 61.234 62.300 -0.035 0.000 0.928 10 V CB 1.265 33.018 31.823 -0.117 0.000 1.007 10 V HN 0.845 nan 8.190 nan 0.000 0.437 11 V N 5.034 124.991 119.914 0.070 0.000 2.435 11 V HA 0.585 4.709 4.120 0.007 0.000 0.290 11 V C -0.212 175.884 176.094 0.003 0.000 1.030 11 V CA -0.257 62.090 62.300 0.078 0.000 0.881 11 V CB 1.292 33.181 31.823 0.110 0.000 0.983 11 V HN 0.819 nan 8.190 nan 0.000 0.445 12 I N 4.705 125.282 120.570 0.013 0.000 2.478 12 I HA 0.474 4.648 4.170 0.007 0.000 0.287 12 I C -0.322 175.821 176.117 0.043 0.000 1.042 12 I CA -0.446 60.857 61.300 0.006 0.000 1.067 12 I CB 1.847 39.839 38.000 -0.014 0.000 1.233 12 I HN 0.494 nan 8.210 nan 0.000 0.431 13 K N 5.507 125.961 120.400 0.090 0.000 2.307 13 K HA 0.763 5.087 4.320 0.007 0.000 0.263 13 K C -0.521 176.128 176.600 0.081 0.000 0.973 13 K CA -0.537 55.811 56.287 0.101 0.000 0.846 13 K CB 1.614 34.211 32.500 0.161 0.000 1.100 13 K HN 0.727 nan 8.250 nan 0.000 0.438 14 A N 5.052 127.899 122.820 0.045 0.000 2.450 14 A HA 0.233 4.557 4.320 0.007 0.000 0.255 14 A C 0.500 178.104 177.584 0.033 0.000 1.096 14 A CA -0.283 51.773 52.037 0.032 0.000 0.778 14 A CB -0.006 19.002 19.000 0.013 0.000 1.031 14 A HN 0.913 nan 8.150 nan 0.000 0.494 15 L N 1.548 122.792 121.223 0.034 0.000 2.640 15 L HA 0.242 4.586 4.340 0.007 0.000 0.230 15 L C 0.762 177.640 176.870 0.013 0.000 1.123 15 L CA 0.209 55.064 54.840 0.024 0.000 0.900 15 L CB -0.435 41.644 42.059 0.034 0.000 1.146 15 L HN 0.955 nan 8.230 nan 0.000 0.484 16 E N -2.188 118.019 120.200 0.011 0.000 2.437 16 E HA 0.277 4.632 4.350 0.007 0.000 0.280 16 E C -1.513 175.089 176.600 0.002 0.000 1.044 16 E CA -0.963 55.440 56.400 0.005 0.000 0.826 16 E CB 1.160 30.863 29.700 0.005 0.000 1.358 16 E HN -0.224 nan 8.360 nan 0.000 0.459 17 D N -0.359 120.040 120.400 -0.000 0.000 2.357 17 D HA 0.342 4.986 4.640 0.007 0.000 0.242 17 D C 1.011 177.308 176.300 -0.006 0.000 1.153 17 D CA 1.631 55.629 54.000 -0.003 0.000 0.918 17 D CB 1.094 41.892 40.800 -0.004 0.000 1.181 17 D HN 0.858 nan 8.370 nan 0.000 0.435 18 G N -0.085 108.708 108.800 -0.010 0.000 2.179 18 G HA2 -0.267 3.697 3.960 0.007 0.000 0.260 18 G HA3 -0.267 3.697 3.960 0.007 0.000 0.260 18 G C 0.402 175.289 174.900 -0.022 0.000 0.977 18 G CA 0.201 45.291 45.100 -0.016 0.000 0.641 18 G HN 0.493 nan 8.290 nan 0.000 0.533 19 V N 1.364 121.267 119.914 -0.019 0.000 2.694 19 V HA 0.120 4.244 4.120 0.007 0.000 0.306 19 V C 0.746 176.813 176.094 -0.044 0.000 1.054 19 V CA 0.347 62.633 62.300 -0.025 0.000 1.161 19 V CB 0.913 32.728 31.823 -0.015 0.000 0.916 19 V HN 0.442 nan 8.190 nan 0.000 0.490 20 N N 3.159 121.822 118.700 -0.061 0.000 2.417 20 N HA 0.423 5.167 4.740 0.007 0.000 0.274 20 N C -1.133 174.307 175.510 -0.116 0.000 0.987 20 N CA -0.425 52.564 53.050 -0.101 0.000 0.912 20 N CB 2.206 40.623 38.487 -0.117 0.000 1.177 20 N HN 0.392 nan 8.380 nan 0.000 0.490 21 V N 4.752 124.590 119.914 -0.125 0.000 2.328 21 V HA 0.441 4.565 4.120 0.007 0.000 0.278 21 V C 0.190 176.170 176.094 -0.189 0.000 1.021 21 V CA -0.518 61.707 62.300 -0.125 0.000 0.838 21 V CB 0.806 32.583 31.823 -0.077 0.000 0.999 21 V HN 0.504 nan 8.190 nan 0.000 0.447 22 I N 3.930 124.345 120.570 -0.257 0.000 2.354 22 I HA 0.573 4.747 4.170 0.007 0.000 0.292 22 I C 0.880 176.803 176.117 -0.323 0.000 0.989 22 I CA -0.353 60.697 61.300 -0.417 0.000 1.188 22 I CB 1.807 39.362 38.000 -0.742 0.000 1.342 22 I HN 0.659 nan 8.210 nan 0.000 0.457 23 G N 6.804 115.392 108.800 -0.354 0.000 2.320 23 G HA2 0.578 4.542 3.960 0.007 0.000 0.300 23 G HA3 0.578 4.542 3.960 0.007 0.000 0.300 23 G C -0.782 173.982 174.900 -0.227 0.000 1.126 23 G CA -0.354 44.573 45.100 -0.288 0.000 0.896 23 G HN 0.282 nan 8.290 nan 0.000 0.436 24 L N 2.160 123.433 121.223 0.084 0.000 2.312 24 L HA 0.369 4.713 4.340 0.007 0.000 0.281 24 L C 1.298 178.372 176.870 0.341 0.000 1.070 24 L CA -0.401 54.590 54.840 0.251 0.000 0.805 24 L CB 1.582 43.786 42.059 0.242 0.000 1.174 24 L HN 0.649 nan 8.230 nan 0.000 0.434 25 T N 0.493 115.263 114.554 0.361 0.000 2.902 25 T HA 0.168 4.522 4.350 0.007 0.000 0.301 25 T C 0.352 175.159 174.700 0.179 0.000 1.012 25 T CA -0.614 61.664 62.100 0.298 0.000 1.151 25 T CB 0.260 69.262 68.868 0.223 0.000 0.946 25 T HN 0.566 nan 8.240 nan 0.000 0.542 26 R N 1.835 122.414 120.500 0.131 0.000 2.543 26 R HA 0.500 4.844 4.340 0.007 0.000 0.277 26 R C 0.800 177.122 176.300 0.037 0.000 1.074 26 R CA 0.978 57.117 56.100 0.066 0.000 1.076 26 R CB -0.374 29.938 30.300 0.020 0.000 0.993 26 R HN 1.198 nan 8.270 nan 0.000 0.459 27 G N 1.308 110.123 108.800 0.025 0.000 2.331 27 G HA2 -0.036 3.928 3.960 0.007 0.000 0.479 27 G HA3 -0.036 3.928 3.960 0.007 0.000 0.479 27 G C 0.086 174.997 174.900 0.020 0.000 1.262 27 G CA -0.188 44.920 45.100 0.013 0.000 1.029 27 G HN 0.710 nan 8.290 nan 0.000 0.487 28 A N -0.768 122.061 122.820 0.014 0.000 2.015 28 A HA 0.328 4.652 4.320 0.007 0.000 0.219 28 A C 1.042 178.637 177.584 0.019 0.000 1.163 28 A CA 2.557 54.601 52.037 0.013 0.000 0.646 28 A CB -0.344 18.661 19.000 0.008 0.000 0.806 28 A HN 0.927 nan 8.150 nan 0.000 0.448 29 D N -1.201 119.216 120.400 0.028 0.000 2.181 29 D HA 0.476 5.120 4.640 0.007 0.000 0.248 29 D C -0.917 175.413 176.300 0.050 0.000 1.020 29 D CA 0.042 54.061 54.000 0.032 0.000 0.891 29 D CB 1.215 42.035 40.800 0.033 0.000 1.187 29 D HN -0.075 nan 8.370 nan 0.000 0.443 30 T N 3.829 118.410 114.554 0.044 0.000 3.154 30 T HA 0.380 4.734 4.350 0.007 0.000 0.381 30 T C 0.018 174.748 174.700 0.050 0.000 1.368 30 T CA -0.752 61.388 62.100 0.067 0.000 1.155 30 T CB 0.183 69.087 68.868 0.061 0.000 1.120 30 T HN 0.389 nan 8.240 nan 0.000 0.570 31 R N 0.709 121.265 120.500 0.092 0.000 3.029 31 R HA 0.747 5.091 4.340 0.007 0.000 0.239 31 R C -1.249 175.210 176.300 0.266 0.000 1.351 31 R CA -0.933 55.200 56.100 0.056 0.000 1.052 31 R CB 0.862 31.188 30.300 0.044 0.000 1.354 31 R HN 0.074 nan 8.270 nan 0.000 0.499 32 F N 1.660 121.639 119.950 0.048 0.000 2.411 32 F HA 0.263 4.794 4.527 0.007 0.000 0.350 32 F C 1.049 176.884 175.800 0.058 0.000 1.114 32 F CA -1.201 56.804 58.000 0.009 0.000 1.135 32 F CB 1.090 40.074 39.000 -0.027 0.000 1.120 32 F HN 0.796 nan 8.300 nan 0.000 0.495 33 H N -0.623 118.592 119.070 0.242 0.000 2.654 33 H HA 0.271 4.831 4.556 0.006 0.000 0.264 33 H C -0.242 175.206 175.328 0.200 0.000 0.954 33 H CA 0.244 56.401 56.048 0.182 0.000 1.199 33 H CB 0.329 30.181 29.762 0.150 0.000 1.446 33 H HN 0.567 nan 8.280 nan 0.000 0.516 34 H N -0.516 118.371 119.070 -0.306 0.000 3.068 34 H HA 0.498 5.058 4.556 0.006 0.000 0.342 34 H C -1.705 173.476 175.328 -0.244 0.000 1.284 34 H CA -0.732 55.211 56.048 -0.175 0.000 1.181 34 H CB 2.043 31.739 29.762 -0.109 0.000 1.898 34 H HN 0.127 nan 8.280 nan 0.000 0.540 35 S N 2.650 117.800 115.700 -0.917 0.000 2.756 35 S HA 0.285 4.759 4.470 0.007 0.000 0.303 35 S C -1.253 172.958 174.600 -0.648 0.000 1.135 35 S CA -0.673 57.156 58.200 -0.617 0.000 1.066 35 S CB 0.722 63.690 63.200 -0.387 0.000 1.008 35 S HN 0.611 nan 8.310 nan 0.000 0.482 36 E N 3.474 123.472 120.200 -0.337 0.000 2.194 36 E HA 0.367 4.721 4.350 0.007 0.000 0.284 36 E C -0.948 175.594 176.600 -0.097 0.000 1.035 36 E CA -0.282 56.054 56.400 -0.107 0.000 0.836 36 E CB 0.520 30.270 29.700 0.083 0.000 1.070 36 E HN 0.388 nan 8.360 nan 0.000 0.401 37 K N 3.835 124.190 120.400 -0.075 0.000 2.227 37 K HA 0.393 4.717 4.320 0.007 0.000 0.280 37 K C -0.678 175.906 176.600 -0.027 0.000 1.041 37 K CA -0.134 56.120 56.287 -0.056 0.000 0.905 37 K CB 0.821 33.291 32.500 -0.050 0.000 1.068 37 K HN 0.463 nan 8.250 nan 0.000 0.470 38 L N 2.847 124.055 121.223 -0.025 0.000 2.329 38 L HA 0.392 4.736 4.340 0.007 0.000 0.279 38 L C -0.183 176.682 176.870 -0.009 0.000 1.014 38 L CA -1.029 53.803 54.840 -0.012 0.000 0.814 38 L CB 1.613 43.667 42.059 -0.009 0.000 1.257 38 L HN 0.578 nan 8.230 nan 0.000 0.424 39 D N 1.691 122.088 120.400 -0.005 0.000 2.387 39 D HA 0.123 4.768 4.640 0.007 0.000 0.251 39 D C -0.057 176.243 176.300 -0.000 0.000 1.141 39 D CA -0.458 53.540 54.000 -0.003 0.000 0.987 39 D CB 1.132 41.931 40.800 -0.003 0.000 1.116 39 D HN 0.290 nan 8.370 nan 0.000 0.491 40 K N -0.190 120.210 120.400 0.000 0.000 2.472 40 K HA 0.187 4.511 4.320 0.007 0.000 0.280 40 K C 0.922 177.524 176.600 0.003 0.000 1.028 40 K CA 0.832 57.120 56.287 0.002 0.000 1.045 40 K CB -0.013 32.488 32.500 0.000 0.000 0.902 40 K HN 0.603 nan 8.250 nan 0.000 0.478 41 G N 2.842 111.646 108.800 0.007 0.000 2.241 41 G HA2 -0.266 3.698 3.960 0.007 0.000 0.244 41 G HA3 -0.266 3.698 3.960 0.007 0.000 0.244 41 G C -0.171 174.735 174.900 0.009 0.000 0.998 41 G CA 0.143 45.246 45.100 0.006 0.000 0.621 41 G HN 0.672 nan 8.290 nan 0.000 0.519 42 E N -0.081 120.124 120.200 0.009 0.000 2.390 42 E HA 0.489 4.843 4.350 0.007 0.000 0.261 42 E C -0.175 176.434 176.600 0.015 0.000 1.076 42 E CA -0.127 56.278 56.400 0.008 0.000 0.905 42 E CB 1.835 31.537 29.700 0.004 0.000 0.984 42 E HN 0.145 nan 8.360 nan 0.000 0.427 43 V N 3.096 123.018 119.914 0.013 0.000 2.604 43 V HA 0.361 4.485 4.120 0.007 0.000 0.305 43 V C -0.910 175.187 176.094 0.005 0.000 1.043 43 V CA -0.836 61.476 62.300 0.020 0.000 0.888 43 V CB 1.739 33.577 31.823 0.026 0.000 0.995 43 V HN 0.400 nan 8.190 nan 0.000 0.429 44 L N 5.887 127.113 121.223 0.005 0.000 2.381 44 L HA 0.717 5.061 4.340 0.007 0.000 0.274 44 L C -1.065 175.800 176.870 -0.009 0.000 0.988 44 L CA 0.025 54.859 54.840 -0.009 0.000 0.824 44 L CB 1.612 43.665 42.059 -0.010 0.000 1.263 44 L HN 0.569 nan 8.230 nan 0.000 0.410 45 I N 5.362 125.912 120.570 -0.033 0.000 2.382 45 I HA 0.742 4.916 4.170 0.007 0.000 0.285 45 I C -0.169 175.913 176.117 -0.058 0.000 1.007 45 I CA -0.123 61.154 61.300 -0.038 0.000 1.142 45 I CB 1.655 39.572 38.000 -0.138 0.000 1.289 45 I HN 0.708 nan 8.210 nan 0.000 0.453 46 A N 5.893 128.706 122.820 -0.011 0.000 2.356 46 A HA 0.716 5.040 4.320 0.007 0.000 0.310 46 A C -0.545 177.003 177.584 -0.059 0.000 1.075 46 A CA -0.626 51.379 52.037 -0.053 0.000 0.746 46 A CB 1.047 19.996 19.000 -0.085 0.000 1.221 46 A HN 0.652 nan 8.150 nan 0.000 0.443 47 Q N 0.477 120.248 119.800 -0.048 0.000 2.317 47 Q HA 0.455 4.799 4.340 0.007 0.000 0.229 47 Q C -1.107 174.774 176.000 -0.199 0.000 0.984 47 Q CA -0.193 55.589 55.803 -0.036 0.000 0.911 47 Q CB 0.835 29.608 28.738 0.059 0.000 1.217 47 Q HN 0.654 nan 8.270 nan 0.000 0.501 48 F N 0.657 120.661 119.950 0.089 0.000 2.418 48 F HA 0.243 4.773 4.527 0.005 0.000 0.341 48 F C 1.014 176.856 175.800 0.069 0.000 1.120 48 F CA 0.119 58.162 58.000 0.072 0.000 1.232 48 F CB 0.994 40.023 39.000 0.048 0.000 1.175 48 F HN 0.535 nan 8.300 nan 0.000 0.569 49 T N -2.222 112.490 114.554 0.263 0.000 2.647 49 T HA 0.243 4.597 4.350 0.007 0.000 0.295 49 T C 0.727 175.486 174.700 0.098 0.000 1.126 49 T CA -0.640 61.554 62.100 0.157 0.000 1.040 49 T CB 1.198 70.154 68.868 0.148 0.000 1.472 49 T HN 0.618 nan 8.240 nan 0.000 0.500 50 E N -0.185 120.032 120.200 0.029 0.000 2.118 50 E HA -0.232 4.122 4.350 0.007 0.000 0.195 50 E C 1.308 177.737 176.600 -0.285 0.000 0.992 50 E CA 1.682 57.995 56.400 -0.146 0.000 0.804 50 E CB -0.205 29.354 29.700 -0.236 0.000 0.741 50 E HN 0.746 nan 8.360 nan 0.000 0.458 51 H N -1.472 117.585 119.070 -0.021 0.000 2.592 51 H HA 0.224 4.784 4.556 0.007 0.000 0.265 51 H C -0.350 174.971 175.328 -0.013 0.000 0.955 51 H CA 0.731 56.717 56.048 -0.103 0.000 1.175 51 H CB 1.033 30.621 29.762 -0.290 0.000 1.433 51 H HN -0.106 nan 8.280 nan 0.000 0.537 52 T N -0.002 114.684 114.554 0.220 0.000 2.833 52 T HA 0.209 4.563 4.350 0.007 0.000 0.297 52 T C 0.516 175.432 174.700 0.359 0.000 1.015 52 T CA -0.448 61.863 62.100 0.351 0.000 0.963 52 T CB 1.313 70.408 68.868 0.378 0.000 0.955 52 T HN 0.297 nan 8.240 nan 0.000 0.449 53 S N 1.061 116.938 115.700 0.295 0.000 2.559 53 S HA 0.651 5.125 4.470 0.007 0.000 0.226 53 S C 0.529 175.244 174.600 0.192 0.000 1.000 53 S CA -0.344 57.975 58.200 0.199 0.000 0.948 53 S CB 0.505 63.740 63.200 0.058 0.000 0.870 53 S HN 0.849 nan 8.310 nan 0.000 0.497 54 A N 0.859 123.883 122.820 0.340 0.000 2.574 54 A HA 0.789 5.113 4.320 0.007 0.000 0.297 54 A C -1.457 176.303 177.584 0.293 0.000 1.062 54 A CA -0.753 51.485 52.037 0.335 0.000 0.686 54 A CB 1.061 20.166 19.000 0.176 0.000 1.285 54 A HN 0.369 nan 8.150 nan 0.000 0.403 55 I N 1.436 122.153 120.570 0.246 0.000 2.447 55 I HA 0.404 4.578 4.170 0.007 0.000 0.287 55 I C -0.192 175.946 176.117 0.034 0.000 1.023 55 I CA -0.428 60.916 61.300 0.074 0.000 1.083 55 I CB 2.135 40.121 38.000 -0.022 0.000 1.245 55 I HN 0.678 nan 8.210 nan 0.000 0.434 56 K N 5.874 126.251 120.400 -0.038 0.000 2.182 56 K HA 0.710 5.034 4.320 0.007 0.000 0.262 56 K C -1.474 175.076 176.600 -0.084 0.000 0.957 56 K CA -0.523 55.737 56.287 -0.045 0.000 0.842 56 K CB 1.888 34.362 32.500 -0.044 0.000 1.099 56 K HN 0.396 nan 8.250 nan 0.000 0.438 57 V N 5.224 125.110 119.914 -0.048 0.000 2.409 57 V HA 0.452 4.576 4.120 0.007 0.000 0.291 57 V C -0.337 175.735 176.094 -0.036 0.000 1.020 57 V CA -0.829 61.440 62.300 -0.051 0.000 0.848 57 V CB 1.406 33.208 31.823 -0.036 0.000 0.990 57 V HN 0.762 nan 8.190 nan 0.000 0.430 58 R N 3.094 123.567 120.500 -0.046 0.000 2.494 58 R HA 0.766 5.110 4.340 0.007 0.000 0.305 58 R C 0.260 176.548 176.300 -0.021 0.000 0.959 58 R CA -0.081 56.003 56.100 -0.027 0.000 0.864 58 R CB 2.033 32.315 30.300 -0.030 0.000 1.159 58 R HN 1.092 nan 8.270 nan 0.000 0.446 59 G N 1.988 110.783 108.800 -0.007 0.000 2.612 59 G HA2 -0.196 3.768 3.960 0.007 0.000 0.686 59 G HA3 -0.196 3.768 3.960 0.007 0.000 0.686 59 G C -1.158 173.745 174.900 0.005 0.000 1.274 59 G CA -0.912 44.187 45.100 -0.003 0.000 0.849 59 G HN 0.505 nan 8.290 nan 0.000 0.595 60 K N 0.347 120.753 120.400 0.011 0.000 2.316 60 K HA 0.621 4.945 4.320 0.007 0.000 0.289 60 K C 0.239 176.858 176.600 0.032 0.000 1.070 60 K CA 0.370 56.670 56.287 0.022 0.000 0.928 60 K CB 0.260 32.772 32.500 0.021 0.000 1.039 60 K HN 1.583 nan 8.250 nan 0.000 0.480 61 A N 4.185 127.032 122.820 0.045 0.000 2.594 61 A HA 0.312 4.636 4.320 0.007 0.000 0.295 61 A C -2.182 175.470 177.584 0.113 0.000 1.071 61 A CA -0.756 51.320 52.037 0.066 0.000 0.685 61 A CB 0.848 19.866 19.000 0.031 0.000 1.285 61 A HN 0.715 nan 8.150 nan 0.000 0.405 62 Y N 1.598 121.898 120.300 0.000 0.000 2.328 62 Y HA 0.728 5.281 4.550 0.005 0.000 0.337 62 Y C -0.779 175.124 175.900 0.005 0.000 1.008 62 Y CA -0.748 57.354 58.100 0.004 0.000 1.129 62 Y CB 0.772 39.235 38.460 0.005 0.000 1.185 62 Y HN 0.524 nan 8.280 nan 0.000 0.476 63 I N 6.404 126.689 120.570 -0.475 0.000 2.465 63 I HA 0.347 4.521 4.170 0.007 0.000 0.291 63 I C -0.998 174.823 176.117 -0.493 0.000 1.014 63 I CA -0.774 60.315 61.300 -0.353 0.000 1.093 63 I CB 1.972 39.866 38.000 -0.178 0.000 1.267 63 I HN 0.530 nan 8.210 nan 0.000 0.431 64 Q N 4.686 124.286 119.800 -0.334 0.000 2.333 64 Q HA 0.594 4.938 4.340 0.007 0.000 0.267 64 Q C -0.451 175.446 176.000 -0.171 0.000 1.012 64 Q CA -0.751 54.905 55.803 -0.245 0.000 0.824 64 Q CB 2.672 31.324 28.738 -0.144 0.000 1.290 64 Q HN 0.773 nan 8.270 nan 0.000 0.449 65 T N -2.328 112.120 114.554 -0.177 0.000 2.742 65 T HA 0.362 4.716 4.350 0.007 0.000 0.282 65 T C 0.663 175.206 174.700 -0.262 0.000 1.025 65 T CA -0.889 61.070 62.100 -0.235 0.000 1.020 65 T CB 1.483 70.224 68.868 -0.212 0.000 1.317 65 T HN 0.659 nan 8.240 nan 0.000 0.538 66 R N -0.521 119.745 120.500 -0.390 0.000 2.159 66 R HA -0.121 4.223 4.340 0.007 0.000 0.237 66 R C 1.226 177.388 176.300 -0.230 0.000 1.131 66 R CA 1.483 57.371 56.100 -0.353 0.000 0.982 66 R CB -0.384 29.639 30.300 -0.462 0.000 0.868 66 R HN 0.674 nan 8.270 nan 0.000 0.453 67 H N -1.217 117.817 119.070 -0.060 0.000 2.539 67 H HA 0.331 4.889 4.556 0.004 0.000 0.269 67 H C 0.904 176.209 175.328 -0.039 0.000 0.980 67 H CA 0.768 56.791 56.048 -0.041 0.000 1.152 67 H CB 0.735 30.478 29.762 -0.032 0.000 1.407 67 H HN 0.477 nan 8.280 nan 0.000 0.564 68 G N -0.032 108.779 108.800 0.019 0.000 2.298 68 G HA2 0.036 4.000 3.960 0.007 0.000 0.309 68 G HA3 0.036 4.000 3.960 0.007 0.000 0.309 68 G C -0.995 173.874 174.900 -0.052 0.000 1.279 68 G CA -0.419 44.682 45.100 0.002 0.000 1.042 68 G HN 0.391 nan 8.290 nan 0.000 0.480 69 V N -1.564 118.321 119.914 -0.049 0.000 2.815 69 V HA 0.962 5.086 4.120 0.007 0.000 0.314 69 V C 0.102 176.141 176.094 -0.091 0.000 1.064 69 V CA -0.750 61.470 62.300 -0.135 0.000 0.952 69 V CB 1.680 33.444 31.823 -0.098 0.000 1.020 69 V HN 1.692 nan 8.190 nan 0.000 0.439 70 I N 0.776 121.250 120.570 -0.159 0.000 2.882 70 I HA 0.541 4.715 4.170 0.007 0.000 0.298 70 I C -1.201 174.877 176.117 -0.065 0.000 1.462 70 I CA -0.363 60.899 61.300 -0.064 0.000 1.000 70 I CB 2.577 40.553 38.000 -0.041 0.000 1.340 70 I HN 0.893 nan 8.210 nan 0.000 0.462 71 E N 3.498 123.707 120.200 0.016 0.000 2.187 71 E HA 0.401 4.755 4.350 0.007 0.000 0.268 71 E C -0.894 175.723 176.600 0.028 0.000 0.896 71 E CA -0.656 55.774 56.400 0.050 0.000 0.766 71 E CB 1.975 31.738 29.700 0.105 0.000 1.142 71 E HN 0.586 nan 8.360 nan 0.000 0.408 72 S N 2.614 118.327 115.700 0.022 0.000 2.617 72 S HA 0.338 4.812 4.470 0.007 0.000 0.269 72 S C -0.240 174.374 174.600 0.024 0.000 1.292 72 S CA -0.815 57.395 58.200 0.016 0.000 1.010 72 S CB 0.987 64.191 63.200 0.007 0.000 0.944 72 S HN 0.482 nan 8.310 nan 0.000 0.536 73 E N 0.445 120.657 120.200 0.019 0.000 2.256 73 E HA 0.603 4.957 4.350 0.007 0.000 0.268 73 E C -0.135 176.473 176.600 0.014 0.000 0.877 73 E CA -1.297 55.114 56.400 0.019 0.000 0.757 73 E CB 1.625 31.337 29.700 0.020 0.000 1.183 73 E HN 0.708 nan 8.360 nan 0.000 0.418 74 G N 0.000 108.807 108.800 0.012 0.000 5.446 74 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 74 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 74 G CA 0.000 45.105 45.100 0.009 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925