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_T 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 0.000 174.731 174.700 0.052 0.000 0.000 5 T CA 0.000 62.125 62.100 0.041 0.000 0.000 5 T CB 0.000 68.883 68.868 0.026 0.000 0.000 6 N N 1.615 120.350 118.700 0.058 0.000 2.321 6 N HA 0.342 5.086 4.740 0.007 0.000 0.242 6 N C -0.195 175.372 175.510 0.095 0.000 1.141 6 N CA -0.032 53.061 53.050 0.072 0.000 0.864 6 N CB 0.629 39.151 38.487 0.057 0.000 1.100 6 N HN 0.438 nan 8.380 nan 0.000 0.510 7 S N 0.414 116.181 115.700 0.111 0.000 2.576 7 S HA 0.011 4.485 4.470 0.007 0.000 0.272 7 S C 0.155 174.867 174.600 0.187 0.000 1.352 7 S CA -0.159 58.128 58.200 0.144 0.000 1.021 7 S CB 0.758 64.061 63.200 0.172 0.000 0.887 7 S HN 0.282 nan 8.310 nan 0.000 0.542 8 D N 0.463 120.971 120.400 0.179 0.000 2.378 8 D HA 0.393 5.037 4.640 0.007 0.000 0.238 8 D C -0.308 176.086 176.300 0.156 0.000 1.180 8 D CA 0.287 54.349 54.000 0.103 0.000 0.895 8 D CB 0.267 41.093 40.800 0.043 0.000 1.192 8 D HN 0.332 nan 8.370 nan 0.000 0.438 9 F N -0.652 119.295 119.950 -0.005 0.000 2.650 9 F HA 0.649 5.180 4.527 0.007 0.000 0.320 9 F C -0.998 174.727 175.800 -0.125 0.000 1.091 9 F CA -1.280 56.651 58.000 -0.115 0.000 0.962 9 F CB 0.717 39.666 39.000 -0.085 0.000 1.363 9 F HN 0.113 nan 8.300 nan 0.000 0.482 10 V N -0.299 119.632 119.914 0.028 0.000 2.769 10 V HA 0.889 5.013 4.120 0.007 0.000 0.312 10 V C -1.359 174.807 176.094 0.120 0.000 1.061 10 V CA -1.060 61.220 62.300 -0.034 0.000 0.931 10 V CB 1.340 33.091 31.823 -0.119 0.000 1.010 10 V HN 0.870 nan 8.190 nan 0.000 0.433 11 V N 4.812 124.770 119.914 0.074 0.000 2.417 11 V HA 0.595 4.719 4.120 0.007 0.000 0.291 11 V C -0.360 175.744 176.094 0.016 0.000 1.024 11 V CA -0.246 62.107 62.300 0.087 0.000 0.861 11 V CB 1.338 33.235 31.823 0.124 0.000 0.985 11 V HN 0.818 nan 8.190 nan 0.000 0.436 12 I N 4.812 125.396 120.570 0.023 0.000 2.439 12 I HA 0.460 4.633 4.170 0.007 0.000 0.285 12 I C -0.236 175.912 176.117 0.052 0.000 1.021 12 I CA -0.364 60.946 61.300 0.016 0.000 1.091 12 I CB 1.717 39.713 38.000 -0.007 0.000 1.242 12 I HN 0.479 nan 8.210 nan 0.000 0.439 13 K N 5.593 126.055 120.400 0.104 0.000 2.265 13 K HA 0.757 5.081 4.320 0.007 0.000 0.267 13 K C -0.379 176.272 176.600 0.085 0.000 0.994 13 K CA -0.544 55.806 56.287 0.105 0.000 0.860 13 K CB 1.457 34.051 32.500 0.156 0.000 1.099 13 K HN 0.722 nan 8.250 nan 0.000 0.448 14 A N 5.083 127.931 122.820 0.046 0.000 2.450 14 A HA 0.204 4.528 4.320 0.007 0.000 0.255 14 A C 0.555 178.158 177.584 0.032 0.000 1.096 14 A CA -0.219 51.837 52.037 0.032 0.000 0.778 14 A CB 0.001 19.010 19.000 0.014 0.000 1.031 14 A HN 0.923 nan 8.150 nan 0.000 0.494 15 L N 1.434 122.676 121.223 0.033 0.000 2.640 15 L HA 0.236 4.580 4.340 0.007 0.000 0.230 15 L C 0.729 177.606 176.870 0.012 0.000 1.123 15 L CA 0.227 55.081 54.840 0.023 0.000 0.900 15 L CB -0.415 41.664 42.059 0.034 0.000 1.146 15 L HN 0.964 nan 8.230 nan 0.000 0.484 16 E N -2.197 118.009 120.200 0.010 0.000 2.437 16 E HA 0.282 4.636 4.350 0.007 0.000 0.280 16 E C -1.516 175.085 176.600 0.002 0.000 1.044 16 E CA -0.983 55.420 56.400 0.005 0.000 0.826 16 E CB 1.115 30.818 29.700 0.005 0.000 1.358 16 E HN -0.217 nan 8.360 nan 0.000 0.459 17 D N -0.238 120.161 120.400 -0.001 0.000 2.357 17 D HA 0.333 4.977 4.640 0.007 0.000 0.242 17 D C 0.953 177.250 176.300 -0.006 0.000 1.153 17 D CA 1.571 55.569 54.000 -0.003 0.000 0.918 17 D CB 1.126 41.923 40.800 -0.004 0.000 1.181 17 D HN 0.863 nan 8.370 nan 0.000 0.435 18 G N 0.139 108.933 108.800 -0.010 0.000 2.143 18 G HA2 -0.257 3.707 3.960 0.007 0.000 0.249 18 G HA3 -0.257 3.707 3.960 0.007 0.000 0.249 18 G C 0.375 175.263 174.900 -0.021 0.000 0.981 18 G CA 0.111 45.202 45.100 -0.015 0.000 0.665 18 G HN 0.476 nan 8.290 nan 0.000 0.528 19 V N 1.196 121.099 119.914 -0.019 0.000 2.694 19 V HA 0.130 4.254 4.120 0.007 0.000 0.306 19 V C 0.762 176.830 176.094 -0.045 0.000 1.054 19 V CA 0.236 62.521 62.300 -0.025 0.000 1.161 19 V CB 0.930 32.744 31.823 -0.015 0.000 0.916 19 V HN 0.445 nan 8.190 nan 0.000 0.490 20 N N 3.136 121.798 118.700 -0.062 0.000 2.392 20 N HA 0.437 5.181 4.740 0.007 0.000 0.283 20 N C -1.132 174.309 175.510 -0.115 0.000 1.003 20 N CA -0.431 52.558 53.050 -0.101 0.000 0.892 20 N CB 2.265 40.679 38.487 -0.122 0.000 1.193 20 N HN 0.380 nan 8.380 nan 0.000 0.487 21 V N 4.481 124.321 119.914 -0.123 0.000 2.334 21 V HA 0.445 4.569 4.120 0.007 0.000 0.281 21 V C 0.208 176.193 176.094 -0.183 0.000 1.016 21 V CA -0.537 61.689 62.300 -0.123 0.000 0.832 21 V CB 0.883 32.662 31.823 -0.073 0.000 0.999 21 V HN 0.512 nan 8.190 nan 0.000 0.439 22 I N 3.900 124.318 120.570 -0.253 0.000 2.354 22 I HA 0.574 4.748 4.170 0.007 0.000 0.292 22 I C 0.872 176.795 176.117 -0.324 0.000 0.989 22 I CA -0.337 60.717 61.300 -0.411 0.000 1.188 22 I CB 1.827 39.388 38.000 -0.731 0.000 1.342 22 I HN 0.673 nan 8.210 nan 0.000 0.457 23 G N 6.781 115.368 108.800 -0.355 0.000 2.319 23 G HA2 0.578 4.541 3.960 0.007 0.000 0.308 23 G HA3 0.578 4.541 3.960 0.007 0.000 0.308 23 G C -0.769 173.996 174.900 -0.224 0.000 1.117 23 G CA -0.363 44.561 45.100 -0.294 0.000 0.903 23 G HN 0.266 nan 8.290 nan 0.000 0.436 24 L N 1.955 123.222 121.223 0.074 0.000 2.334 24 L HA 0.388 4.732 4.340 0.007 0.000 0.277 24 L C 1.332 178.402 176.870 0.334 0.000 1.075 24 L CA -0.427 54.557 54.840 0.240 0.000 0.804 24 L CB 1.526 43.727 42.059 0.236 0.000 1.174 24 L HN 0.646 nan 8.230 nan 0.000 0.438 25 T N 0.257 115.023 114.554 0.354 0.000 2.888 25 T HA 0.222 4.576 4.350 0.007 0.000 0.301 25 T C 0.374 175.183 174.700 0.180 0.000 1.001 25 T CA -0.655 61.626 62.100 0.303 0.000 1.147 25 T CB 0.316 69.323 68.868 0.230 0.000 0.931 25 T HN 0.567 nan 8.240 nan 0.000 0.541 26 R N 1.761 122.342 120.500 0.134 0.000 2.694 26 R HA 0.487 4.831 4.340 0.007 0.000 0.268 26 R C 0.880 177.204 176.300 0.039 0.000 1.061 26 R CA 1.138 57.276 56.100 0.063 0.000 1.133 26 R CB -0.405 29.904 30.300 0.015 0.000 1.020 26 R HN 1.221 nan 8.270 nan 0.000 0.475 27 G N 0.853 109.667 108.800 0.023 0.000 2.362 27 G HA2 -0.063 3.901 3.960 0.007 0.000 0.517 27 G HA3 -0.063 3.901 3.960 0.007 0.000 0.517 27 G C 0.142 175.053 174.900 0.018 0.000 1.256 27 G CA -0.108 44.999 45.100 0.012 0.000 1.027 27 G HN 0.741 nan 8.290 nan 0.000 0.491 28 A N -0.748 122.080 122.820 0.014 0.000 2.015 28 A HA 0.315 4.639 4.320 0.007 0.000 0.219 28 A C 1.078 178.673 177.584 0.019 0.000 1.163 28 A CA 2.558 54.602 52.037 0.013 0.000 0.646 28 A CB -0.332 18.672 19.000 0.008 0.000 0.806 28 A HN 0.944 nan 8.150 nan 0.000 0.448 29 D N -0.746 119.671 120.400 0.028 0.000 2.168 29 D HA 0.452 5.096 4.640 0.007 0.000 0.246 29 D C -0.961 175.370 176.300 0.051 0.000 1.050 29 D CA 0.073 54.092 54.000 0.032 0.000 0.857 29 D CB 1.106 41.926 40.800 0.034 0.000 1.169 29 D HN -0.047 nan 8.370 nan 0.000 0.453 30 T N 4.535 119.117 114.554 0.046 0.000 3.042 30 T HA 0.404 4.758 4.350 0.007 0.000 0.356 30 T C 0.066 174.798 174.700 0.053 0.000 1.233 30 T CA -0.763 61.379 62.100 0.070 0.000 1.038 30 T CB 0.231 69.137 68.868 0.064 0.000 1.089 30 T HN 0.393 nan 8.240 nan 0.000 0.531 31 R N 0.918 121.473 120.500 0.092 0.000 2.950 31 R HA 0.745 5.089 4.340 0.007 0.000 0.253 31 R C -1.306 175.141 176.300 0.245 0.000 1.168 31 R CA -0.948 55.179 56.100 0.045 0.000 1.014 31 R CB 0.888 31.207 30.300 0.032 0.000 1.228 31 R HN 0.100 nan 8.270 nan 0.000 0.487 32 F N 1.468 121.446 119.950 0.047 0.000 2.394 32 F HA 0.272 4.803 4.527 0.007 0.000 0.340 32 F C 1.125 176.961 175.800 0.060 0.000 1.105 32 F CA -1.123 56.882 58.000 0.007 0.000 1.124 32 F CB 1.152 40.135 39.000 -0.030 0.000 1.145 32 F HN 0.813 nan 8.300 nan 0.000 0.505 33 H N -1.033 118.193 119.070 0.260 0.000 2.740 33 H HA 0.289 4.849 4.556 0.006 0.000 0.265 33 H C -0.353 175.104 175.328 0.215 0.000 0.978 33 H CA 0.149 56.313 56.048 0.193 0.000 1.198 33 H CB 0.283 30.140 29.762 0.157 0.000 1.467 33 H HN 0.579 nan 8.280 nan 0.000 0.511 34 H N -0.498 118.414 119.070 -0.264 0.000 3.094 34 H HA 0.475 5.034 4.556 0.006 0.000 0.346 34 H C -1.731 173.468 175.328 -0.215 0.000 1.238 34 H CA -0.702 55.262 56.048 -0.140 0.000 1.209 34 H CB 1.943 31.666 29.762 -0.066 0.000 1.911 34 H HN 0.137 nan 8.280 nan 0.000 0.540 35 S N 2.891 118.119 115.700 -0.787 0.000 2.707 35 S HA 0.292 4.766 4.470 0.007 0.000 0.312 35 S C -1.054 173.145 174.600 -0.669 0.000 1.116 35 S CA -0.684 57.176 58.200 -0.566 0.000 1.078 35 S CB 0.734 63.721 63.200 -0.356 0.000 0.997 35 S HN 0.613 nan 8.310 nan 0.000 0.477 36 E N 3.748 123.745 120.200 -0.340 0.000 2.194 36 E HA 0.282 4.636 4.350 0.007 0.000 0.284 36 E C -0.803 175.739 176.600 -0.097 0.000 1.035 36 E CA -0.103 56.235 56.400 -0.104 0.000 0.836 36 E CB 0.490 30.241 29.700 0.085 0.000 1.070 36 E HN 0.467 nan 8.360 nan 0.000 0.401 37 K N 4.290 124.644 120.400 -0.075 0.000 2.227 37 K HA 0.383 4.707 4.320 0.007 0.000 0.280 37 K C -0.587 175.997 176.600 -0.026 0.000 1.041 37 K CA -0.326 55.928 56.287 -0.056 0.000 0.905 37 K CB 0.879 33.348 32.500 -0.051 0.000 1.068 37 K HN 0.448 nan 8.250 nan 0.000 0.470 38 L N 2.890 124.099 121.223 -0.024 0.000 2.341 38 L HA 0.360 4.704 4.340 0.007 0.000 0.278 38 L C -0.194 176.671 176.870 -0.009 0.000 1.005 38 L CA -1.087 53.746 54.840 -0.012 0.000 0.818 38 L CB 1.552 43.606 42.059 -0.009 0.000 1.259 38 L HN 0.557 nan 8.230 nan 0.000 0.418 39 D N 1.675 122.072 120.400 -0.005 0.000 2.383 39 D HA 0.105 4.749 4.640 0.007 0.000 0.248 39 D C -0.000 176.300 176.300 -0.000 0.000 1.170 39 D CA -0.410 53.587 54.000 -0.003 0.000 0.977 39 D CB 1.044 41.843 40.800 -0.003 0.000 1.120 39 D HN 0.295 nan 8.370 nan 0.000 0.481 40 K N -0.036 120.364 120.400 -0.000 0.000 2.453 40 K HA 0.197 4.521 4.320 0.007 0.000 0.280 40 K C 0.847 177.448 176.600 0.001 0.000 1.045 40 K CA 0.768 57.056 56.287 0.002 0.000 1.059 40 K CB -0.111 32.389 32.500 -0.000 0.000 0.901 40 K HN 0.591 nan 8.250 nan 0.000 0.475 41 G N 2.988 111.791 108.800 0.005 0.000 2.234 41 G HA2 -0.245 3.719 3.960 0.007 0.000 0.235 41 G HA3 -0.245 3.719 3.960 0.007 0.000 0.235 41 G C -0.251 174.653 174.900 0.007 0.000 0.997 41 G CA -0.001 45.101 45.100 0.003 0.000 0.623 41 G HN 0.675 nan 8.290 nan 0.000 0.514 42 E N 0.102 120.306 120.200 0.007 0.000 2.383 42 E HA 0.468 4.822 4.350 0.007 0.000 0.264 42 E C -0.186 176.423 176.600 0.015 0.000 1.050 42 E CA -0.045 56.359 56.400 0.007 0.000 0.896 42 E CB 1.860 31.562 29.700 0.003 0.000 0.982 42 E HN 0.155 nan 8.360 nan 0.000 0.424 43 V N 3.387 123.308 119.914 0.013 0.000 2.604 43 V HA 0.342 4.466 4.120 0.007 0.000 0.305 43 V C -0.825 175.272 176.094 0.006 0.000 1.043 43 V CA -0.840 61.472 62.300 0.020 0.000 0.888 43 V CB 1.661 33.500 31.823 0.026 0.000 0.995 43 V HN 0.409 nan 8.190 nan 0.000 0.429 44 L N 6.071 127.298 121.223 0.007 0.000 2.381 44 L HA 0.704 5.048 4.340 0.007 0.000 0.274 44 L C -0.926 175.941 176.870 -0.006 0.000 0.988 44 L CA 0.039 54.875 54.840 -0.007 0.000 0.824 44 L CB 1.561 43.616 42.059 -0.007 0.000 1.263 44 L HN 0.573 nan 8.230 nan 0.000 0.410 45 I N 5.328 125.880 120.570 -0.030 0.000 2.354 45 I HA 0.736 4.910 4.170 0.007 0.000 0.286 45 I C -0.185 175.899 176.117 -0.055 0.000 1.007 45 I CA -0.197 61.082 61.300 -0.034 0.000 1.167 45 I CB 1.634 39.551 38.000 -0.139 0.000 1.320 45 I HN 0.732 nan 8.210 nan 0.000 0.458 46 A N 6.025 128.837 122.820 -0.013 0.000 2.356 46 A HA 0.676 4.999 4.320 0.007 0.000 0.310 46 A C -0.643 176.899 177.584 -0.070 0.000 1.075 46 A CA -0.622 51.382 52.037 -0.054 0.000 0.746 46 A CB 1.136 20.087 19.000 -0.082 0.000 1.221 46 A HN 0.666 nan 8.150 nan 0.000 0.443 47 Q N 0.532 120.301 119.800 -0.051 0.000 2.317 47 Q HA 0.468 4.812 4.340 0.007 0.000 0.229 47 Q C -1.098 174.795 176.000 -0.178 0.000 0.984 47 Q CA -0.234 55.550 55.803 -0.030 0.000 0.911 47 Q CB 0.902 29.677 28.738 0.062 0.000 1.217 47 Q HN 0.652 nan 8.270 nan 0.000 0.501 48 F N 0.692 120.696 119.950 0.090 0.000 2.418 48 F HA 0.257 4.787 4.527 0.005 0.000 0.341 48 F C 0.999 176.840 175.800 0.067 0.000 1.120 48 F CA 0.103 58.147 58.000 0.072 0.000 1.232 48 F CB 1.029 40.059 39.000 0.048 0.000 1.175 48 F HN 0.524 nan 8.300 nan 0.000 0.569 49 T N -2.255 112.460 114.554 0.267 0.000 2.671 49 T HA 0.244 4.598 4.350 0.007 0.000 0.300 49 T C 0.712 175.466 174.700 0.089 0.000 1.238 49 T CA -0.676 61.516 62.100 0.154 0.000 1.020 49 T CB 1.265 70.219 68.868 0.143 0.000 1.503 49 T HN 0.630 nan 8.240 nan 0.000 0.497 50 E N -0.086 120.126 120.200 0.019 0.000 2.097 50 E HA -0.280 4.074 4.350 0.007 0.000 0.196 50 E C 1.409 177.830 176.600 -0.298 0.000 1.000 50 E CA 1.970 58.279 56.400 -0.151 0.000 0.804 50 E CB -0.257 29.310 29.700 -0.222 0.000 0.740 50 E HN 0.758 nan 8.360 nan 0.000 0.454 51 H N -1.451 117.606 119.070 -0.022 0.000 2.562 51 H HA 0.179 4.739 4.556 0.006 0.000 0.267 51 H C -0.210 175.118 175.328 0.001 0.000 0.959 51 H CA 0.986 56.972 56.048 -0.104 0.000 1.204 51 H CB 0.832 30.413 29.762 -0.302 0.000 1.430 51 H HN -0.090 nan 8.280 nan 0.000 0.545 52 T N -0.129 114.558 114.554 0.221 0.000 2.864 52 T HA 0.197 4.551 4.350 0.007 0.000 0.299 52 T C 0.445 175.362 174.700 0.362 0.000 1.011 52 T CA -0.454 61.861 62.100 0.358 0.000 0.975 52 T CB 1.277 70.378 68.868 0.388 0.000 0.962 52 T HN 0.280 nan 8.240 nan 0.000 0.448 53 S N 0.987 116.862 115.700 0.292 0.000 2.559 53 S HA 0.658 5.132 4.470 0.007 0.000 0.226 53 S C 0.509 175.211 174.600 0.170 0.000 1.000 53 S CA -0.355 57.956 58.200 0.185 0.000 0.948 53 S CB 0.515 63.746 63.200 0.051 0.000 0.870 53 S HN 0.851 nan 8.310 nan 0.000 0.497 54 A N 0.900 123.919 122.820 0.331 0.000 2.574 54 A HA 0.781 5.105 4.320 0.007 0.000 0.297 54 A C -1.438 176.317 177.584 0.286 0.000 1.062 54 A CA -0.749 51.480 52.037 0.321 0.000 0.686 54 A CB 1.040 20.140 19.000 0.167 0.000 1.285 54 A HN 0.373 nan 8.150 nan 0.000 0.403 55 I N 1.296 122.008 120.570 0.237 0.000 2.466 55 I HA 0.439 4.613 4.170 0.007 0.000 0.289 55 I C -0.238 175.893 176.117 0.025 0.000 1.026 55 I CA -0.494 60.846 61.300 0.067 0.000 1.078 55 I CB 2.255 40.244 38.000 -0.019 0.000 1.249 55 I HN 0.715 nan 8.210 nan 0.000 0.429 56 K N 5.587 125.954 120.400 -0.055 0.000 2.221 56 K HA 0.739 5.063 4.320 0.007 0.000 0.258 56 K C -1.547 174.998 176.600 -0.092 0.000 0.944 56 K CA -0.531 55.721 56.287 -0.057 0.000 0.823 56 K CB 1.946 34.412 32.500 -0.057 0.000 1.113 56 K HN 0.404 nan 8.250 nan 0.000 0.431 57 V N 4.777 124.658 119.914 -0.055 0.000 2.448 57 V HA 0.483 4.607 4.120 0.007 0.000 0.295 57 V C -0.380 175.689 176.094 -0.042 0.000 1.025 57 V CA -0.835 61.431 62.300 -0.057 0.000 0.859 57 V CB 1.459 33.258 31.823 -0.039 0.000 0.988 57 V HN 0.767 nan 8.190 nan 0.000 0.431 58 R N 2.982 123.452 120.500 -0.051 0.000 2.437 58 R HA 0.744 5.088 4.340 0.007 0.000 0.310 58 R C 0.190 176.476 176.300 -0.023 0.000 0.955 58 R CA -0.105 55.976 56.100 -0.031 0.000 0.851 58 R CB 2.000 32.279 30.300 -0.035 0.000 1.161 58 R HN 1.116 nan 8.270 nan 0.000 0.446 59 G N 2.079 110.873 108.800 -0.009 0.000 2.570 59 G HA2 -0.189 3.775 3.960 0.007 0.000 0.686 59 G HA3 -0.189 3.775 3.960 0.007 0.000 0.686 59 G C -1.131 173.772 174.900 0.004 0.000 1.257 59 G CA -0.961 44.137 45.100 -0.004 0.000 0.846 59 G HN 0.499 nan 8.290 nan 0.000 0.627 60 K N 0.330 120.736 120.400 0.010 0.000 2.378 60 K HA 0.579 4.903 4.320 0.007 0.000 0.288 60 K C 0.336 176.955 176.600 0.031 0.000 1.057 60 K CA 0.560 56.859 56.287 0.021 0.000 0.971 60 K CB 0.179 32.691 32.500 0.021 0.000 0.975 60 K HN 1.586 nan 8.250 nan 0.000 0.475 61 A N 4.225 127.072 122.820 0.046 0.000 2.604 61 A HA 0.299 4.623 4.320 0.007 0.000 0.295 61 A C -2.190 175.462 177.584 0.114 0.000 1.067 61 A CA -0.759 51.319 52.037 0.067 0.000 0.683 61 A CB 0.781 19.800 19.000 0.032 0.000 1.281 61 A HN 0.704 nan 8.150 nan 0.000 0.407 62 Y N 1.500 121.799 120.300 -0.001 0.000 2.328 62 Y HA 0.744 5.297 4.550 0.005 0.000 0.337 62 Y C -0.712 175.190 175.900 0.004 0.000 1.008 62 Y CA -0.655 57.447 58.100 0.003 0.000 1.129 62 Y CB 0.854 39.316 38.460 0.004 0.000 1.185 62 Y HN 0.537 nan 8.280 nan 0.000 0.476 63 I N 6.311 126.576 120.570 -0.509 0.000 2.498 63 I HA 0.345 4.518 4.170 0.007 0.000 0.290 63 I C -1.073 174.758 176.117 -0.477 0.000 1.032 63 I CA -0.816 60.276 61.300 -0.348 0.000 1.073 63 I CB 2.072 39.965 38.000 -0.179 0.000 1.251 63 I HN 0.527 nan 8.210 nan 0.000 0.426 64 Q N 4.502 124.120 119.800 -0.303 0.000 2.333 64 Q HA 0.613 4.956 4.340 0.007 0.000 0.267 64 Q C -0.486 175.419 176.000 -0.158 0.000 1.012 64 Q CA -0.733 54.939 55.803 -0.217 0.000 0.824 64 Q CB 2.778 31.450 28.738 -0.109 0.000 1.290 64 Q HN 0.775 nan 8.270 nan 0.000 0.449 65 T N -2.271 112.182 114.554 -0.169 0.000 2.838 65 T HA 0.355 4.709 4.350 0.007 0.000 0.292 65 T C 0.646 175.189 174.700 -0.262 0.000 1.113 65 T CA -0.886 61.078 62.100 -0.226 0.000 1.008 65 T CB 1.570 70.321 68.868 -0.195 0.000 1.259 65 T HN 0.673 nan 8.240 nan 0.000 0.520 66 R N -0.458 119.802 120.500 -0.399 0.000 2.139 66 R HA -0.157 4.187 4.340 0.007 0.000 0.243 66 R C 1.116 177.251 176.300 -0.274 0.000 1.145 66 R CA 1.723 57.586 56.100 -0.395 0.000 0.976 66 R CB -0.393 29.573 30.300 -0.557 0.000 0.866 66 R HN 0.678 nan 8.270 nan 0.000 0.449 67 H N -1.298 117.737 119.070 -0.058 0.000 2.529 67 H HA 0.335 4.893 4.556 0.003 0.000 0.277 67 H C 0.888 176.192 175.328 -0.040 0.000 1.004 67 H CA 0.731 56.755 56.048 -0.041 0.000 1.167 67 H CB 0.666 30.409 29.762 -0.032 0.000 1.445 67 H HN 0.483 nan 8.280 nan 0.000 0.554 68 G N 0.067 108.875 108.800 0.013 0.000 2.298 68 G HA2 -0.011 3.953 3.960 0.007 0.000 0.309 68 G HA3 -0.011 3.953 3.960 0.007 0.000 0.309 68 G C -0.937 173.928 174.900 -0.058 0.000 1.279 68 G CA -0.428 44.670 45.100 -0.003 0.000 1.042 68 G HN 0.396 nan 8.290 nan 0.000 0.480 69 V N -1.576 118.303 119.914 -0.059 0.000 2.769 69 V HA 0.957 5.081 4.120 0.007 0.000 0.312 69 V C 0.121 176.146 176.094 -0.115 0.000 1.058 69 V CA -0.740 61.470 62.300 -0.149 0.000 0.952 69 V CB 1.679 33.430 31.823 -0.120 0.000 1.019 69 V HN 1.694 nan 8.190 nan 0.000 0.445 70 I N 0.902 121.358 120.570 -0.191 0.000 2.908 70 I HA 0.526 4.699 4.170 0.007 0.000 0.300 70 I C -1.168 174.891 176.117 -0.097 0.000 1.385 70 I CA -0.342 60.903 61.300 -0.092 0.000 1.004 70 I CB 2.537 40.502 38.000 -0.057 0.000 1.309 70 I HN 0.883 nan 8.210 nan 0.000 0.449 71 E N 3.970 124.166 120.200 -0.006 0.000 2.176 71 E HA 0.386 4.740 4.350 0.007 0.000 0.267 71 E C -0.872 175.740 176.600 0.020 0.000 0.893 71 E CA -0.654 55.767 56.400 0.035 0.000 0.761 71 E CB 1.929 31.687 29.700 0.097 0.000 1.133 71 E HN 0.582 nan 8.360 nan 0.000 0.409 72 S N 2.644 118.353 115.700 0.014 0.000 2.601 72 S HA 0.318 4.792 4.470 0.007 0.000 0.271 72 S C -0.043 174.569 174.600 0.021 0.000 1.305 72 S CA -0.782 57.425 58.200 0.012 0.000 1.022 72 S CB 1.332 64.534 63.200 0.003 0.000 0.940 72 S HN 0.424 nan 8.310 nan 0.000 0.525 73 E N 0.246 120.456 120.200 0.016 0.000 2.222 73 E HA 0.586 4.940 4.350 0.007 0.000 0.267 73 E C 0.080 176.688 176.600 0.012 0.000 0.884 73 E CA -0.910 55.500 56.400 0.017 0.000 0.764 73 E CB 2.030 31.740 29.700 0.017 0.000 1.169 73 E HN 0.790 nan 8.360 nan 0.000 0.413 74 G N 0.000 108.807 108.800 0.011 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 0.008 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925